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 3ksj_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEPAQLRIGY QKAVSSLVLA KQHRLLEQRF PRTKITWVEF PAGPQLLEAL DATA SEQUENCE NVGSIDLGGA GDIPPLFAQA AGADLLYVGW VPPTPKAETI LVPSKSALRT DATA SEQUENCE VADLKGKRIA FQKGSSAHNL LLRVLAKSGL SMRDITPLYL SPANARAAFA DATA SEQUENCE AGQVDAWAIW DPWYSALTLD GSARLLANGE GLGLTGGFFL SSRRYATAWG DATA SEQUENCE PFVQQVMGTL NQADGLLERD RAGSIKTLAQ VSGLPPAVVE RTLAHRPPAS DATA SEQUENCE VQPLSAQVIK AQQATADLFY AQRLLPKRVL VAPAVWRAP 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 0.000 177.737 177.584 0.255 0.000 1.274 1 A CA 0.000 52.160 52.037 0.205 0.000 0.836 1 A CB 0.000 19.180 19.000 0.300 0.000 0.831 2 E N 2.491 122.644 120.200 -0.079 0.000 2.235 2 E HA 0.641 5.038 4.350 0.078 0.000 0.265 2 E C -2.428 173.504 176.600 -1.114 0.000 0.940 2 E CA -2.068 54.032 56.400 -0.501 0.000 0.819 2 E CB 1.988 31.497 29.700 -0.318 0.000 1.206 2 E HN 0.566 nan 8.360 nan 0.000 0.409 3 P HA -0.056 nan 4.420 nan 0.000 0.271 3 P C -0.205 176.590 177.300 -0.842 0.000 1.233 3 P CA 0.160 62.165 63.100 -1.825 0.000 0.789 3 P CB 0.800 31.315 31.700 -1.974 0.000 0.951 4 A N 1.316 123.840 122.820 -0.493 0.000 1.898 4 A HA -0.115 4.252 4.320 0.078 0.000 0.216 4 A C 1.213 178.663 177.584 -0.223 0.000 1.181 4 A CA 1.440 53.320 52.037 -0.262 0.000 0.620 4 A CB -0.422 18.499 19.000 -0.132 0.000 0.819 4 A HN 0.650 nan 8.150 nan 0.000 0.442 5 Q N -1.394 118.276 119.800 -0.218 0.000 2.397 5 Q HA 0.564 4.950 4.340 0.078 0.000 0.275 5 Q C -2.205 173.727 176.000 -0.115 0.000 1.090 5 Q CA -0.740 54.983 55.803 -0.133 0.000 0.809 5 Q CB 2.174 30.868 28.738 -0.073 0.000 1.362 5 Q HN 0.321 nan 8.270 nan 0.000 0.431 6 L N 2.676 123.835 121.223 -0.107 0.000 2.415 6 L HA 0.454 4.841 4.340 0.078 0.000 0.268 6 L C -1.420 175.339 176.870 -0.185 0.000 0.984 6 L CA -0.049 54.721 54.840 -0.116 0.000 0.853 6 L CB 1.350 43.404 42.059 -0.010 0.000 1.215 6 L HN 0.487 nan 8.230 nan 0.000 0.419 7 R N 5.890 126.266 120.500 -0.206 0.000 2.204 7 R HA 0.534 4.921 4.340 0.078 0.000 0.341 7 R C -0.742 175.452 176.300 -0.177 0.000 1.035 7 R CA -0.396 55.610 56.100 -0.157 0.000 0.887 7 R CB 1.284 31.529 30.300 -0.092 0.000 1.114 7 R HN 0.709 nan 8.270 nan 0.000 0.473 8 I N 1.375 121.821 120.570 -0.207 0.000 2.406 8 I HA 0.449 4.665 4.170 0.078 0.000 0.290 8 I C 0.011 176.161 176.117 0.055 0.000 0.999 8 I CA -0.493 60.691 61.300 -0.195 0.000 1.124 8 I CB 1.510 39.248 38.000 -0.436 0.000 1.289 8 I HN 0.595 nan 8.210 nan 0.000 0.441 9 G N 6.265 115.158 108.800 0.156 0.000 2.444 9 G HA2 0.413 4.420 3.960 0.078 0.000 0.268 9 G HA3 0.413 4.420 3.960 0.078 0.000 0.268 9 G C -1.346 173.822 174.900 0.448 0.000 1.203 9 G CA -0.202 45.133 45.100 0.392 0.000 0.835 9 G HN 0.763 nan 8.290 nan 0.000 0.543 10 Y N -1.324 119.217 120.300 0.401 0.000 2.655 10 Y HA 0.708 5.304 4.550 0.076 0.000 0.336 10 Y C -0.707 175.349 175.900 0.261 0.000 1.154 10 Y CA -1.552 56.735 58.100 0.311 0.000 1.055 10 Y CB 1.151 39.877 38.460 0.445 0.000 1.295 10 Y HN 0.473 nan 8.280 nan 0.000 0.465 11 Q N 1.828 121.666 119.800 0.063 0.000 2.333 11 Q HA 0.385 4.772 4.340 0.078 0.000 0.267 11 Q C 0.173 176.234 176.000 0.103 0.000 1.012 11 Q CA -1.012 54.785 55.803 -0.008 0.000 0.824 11 Q CB 2.614 31.387 28.738 0.057 0.000 1.290 11 Q HN 0.798 nan 8.270 nan 0.000 0.449 12 K N 1.122 121.546 120.400 0.039 0.000 2.211 12 K HA -0.212 4.155 4.320 0.078 0.000 0.204 12 K C 1.687 178.364 176.600 0.128 0.000 1.047 12 K CA 1.383 57.761 56.287 0.151 0.000 0.935 12 K CB -0.041 32.507 32.500 0.081 0.000 0.728 12 K HN 0.690 nan 8.250 nan 0.000 0.452 13 A N 1.106 124.017 122.820 0.152 0.000 1.972 13 A HA -0.085 4.282 4.320 0.078 0.000 0.219 13 A C 1.220 178.872 177.584 0.113 0.000 1.169 13 A CA 0.944 53.083 52.037 0.170 0.000 0.635 13 A CB -0.170 19.045 19.000 0.359 0.000 0.810 13 A HN 0.066 nan 8.150 nan 0.000 0.446 14 V N 1.315 121.289 119.914 0.100 0.000 2.287 14 V HA 0.078 4.244 4.120 0.078 0.000 0.246 14 V C 1.361 177.499 176.094 0.073 0.000 1.165 14 V CA 0.410 62.754 62.300 0.073 0.000 1.088 14 V CB -0.211 31.661 31.823 0.081 0.000 1.242 14 V HN 0.470 nan 8.190 nan 0.000 0.497 15 S N 3.409 119.131 115.700 0.037 0.000 2.392 15 S HA -0.236 4.281 4.470 0.078 0.000 0.232 15 S C 2.262 176.849 174.600 -0.021 0.000 1.041 15 S CA 2.161 60.361 58.200 0.001 0.000 1.026 15 S CB -0.126 63.069 63.200 -0.009 0.000 0.845 15 S HN 1.013 nan 8.310 nan 0.000 0.465 16 S N 1.085 116.785 115.700 0.001 0.000 2.423 16 S HA 0.057 4.574 4.470 0.078 0.000 0.231 16 S C 1.714 176.299 174.600 -0.025 0.000 1.014 16 S CA 0.718 58.915 58.200 -0.005 0.000 0.965 16 S CB -0.467 62.745 63.200 0.020 0.000 0.785 16 S HN 0.489 nan 8.310 nan 0.000 0.495 17 L N 0.660 121.886 121.223 0.006 0.000 2.209 17 L HA 0.095 4.482 4.340 0.078 0.000 0.207 17 L C 2.660 179.261 176.870 -0.449 0.000 1.094 17 L CA 0.366 55.167 54.840 -0.065 0.000 0.790 17 L CB -0.574 41.610 42.059 0.209 0.000 0.932 17 L HN 0.200 nan 8.230 nan 0.000 0.447 18 V N 0.569 120.308 119.914 -0.292 0.000 2.282 18 V HA -0.320 3.847 4.120 0.078 0.000 0.249 18 V C 2.418 178.244 176.094 -0.447 0.000 1.057 18 V CA 1.944 64.019 62.300 -0.375 0.000 1.032 18 V CB -0.270 31.461 31.823 -0.153 0.000 0.645 18 V HN 0.331 nan 8.190 nan 0.000 0.447 19 L N -0.464 120.568 121.223 -0.318 0.000 2.027 19 L HA -0.109 4.278 4.340 0.078 0.000 0.206 19 L C 2.729 179.385 176.870 -0.358 0.000 1.074 19 L CA 1.494 56.131 54.840 -0.340 0.000 0.745 19 L CB -0.838 41.140 42.059 -0.136 0.000 0.898 19 L HN 0.348 nan 8.230 nan 0.000 0.433 20 A N 0.326 122.993 122.820 -0.254 0.000 1.917 20 A HA -0.308 4.059 4.320 0.078 0.000 0.219 20 A C 2.393 179.770 177.584 -0.345 0.000 1.182 20 A CA 2.336 54.272 52.037 -0.169 0.000 0.633 20 A CB -0.576 18.408 19.000 -0.026 0.000 0.819 20 A HN 0.396 nan 8.150 nan 0.000 0.448 21 K N -1.338 118.537 120.400 -0.874 0.000 2.097 21 K HA -0.184 4.183 4.320 0.078 0.000 0.206 21 K C 2.086 178.335 176.600 -0.585 0.000 1.049 21 K CA 1.457 57.039 56.287 -1.174 0.000 0.933 21 K CB -0.128 31.163 32.500 -2.016 0.000 0.717 21 K HN 0.391 nan 8.250 nan 0.000 0.442 22 Q N -0.020 119.455 119.800 -0.541 0.000 2.096 22 Q HA -0.084 4.303 4.340 0.078 0.000 0.197 22 Q C 1.382 177.181 176.000 -0.335 0.000 0.964 22 Q CA 1.534 57.067 55.803 -0.450 0.000 0.838 22 Q CB -0.097 28.304 28.738 -0.561 0.000 0.906 22 Q HN 0.627 nan 8.270 nan 0.000 0.444 23 H N -0.077 118.921 119.070 -0.120 0.000 2.539 23 H HA 0.231 4.834 4.556 0.078 0.000 0.267 23 H C -0.147 175.163 175.328 -0.030 0.000 0.982 23 H CA -0.287 55.723 56.048 -0.064 0.000 1.146 23 H CB 0.233 29.962 29.762 -0.056 0.000 1.382 23 H HN 0.088 nan 8.280 nan 0.000 0.577 24 R N 0.469 120.988 120.500 0.032 0.000 3.416 24 R HA -0.210 4.177 4.340 0.078 0.000 0.263 24 R C 0.366 176.747 176.300 0.135 0.000 1.053 24 R CA 0.175 56.331 56.100 0.093 0.000 0.705 24 R CB -2.079 28.270 30.300 0.083 0.000 1.124 24 R HN 0.462 nan 8.270 nan 0.000 0.444 25 L N -0.362 120.947 121.223 0.143 0.000 2.141 25 L HA -0.141 4.245 4.340 0.078 0.000 0.209 25 L C 2.429 179.398 176.870 0.165 0.000 1.094 25 L CA 1.281 56.198 54.840 0.129 0.000 0.763 25 L CB -0.277 41.848 42.059 0.110 0.000 0.908 25 L HN 0.341 nan 8.230 nan 0.000 0.437 26 L N -0.556 120.832 121.223 0.274 0.000 2.072 26 L HA -0.155 4.232 4.340 0.078 0.000 0.205 26 L C 2.501 179.580 176.870 0.349 0.000 1.079 26 L CA 0.992 56.053 54.840 0.368 0.000 0.752 26 L CB -0.400 41.877 42.059 0.364 0.000 0.906 26 L HN 0.184 nan 8.230 nan 0.000 0.436 27 E N 0.151 120.509 120.200 0.262 0.000 2.085 27 E HA -0.245 4.152 4.350 0.078 0.000 0.194 27 E C 2.220 178.902 176.600 0.138 0.000 0.994 27 E CA 1.121 57.641 56.400 0.201 0.000 0.801 27 E CB -0.156 29.641 29.700 0.161 0.000 0.743 27 E HN 0.414 nan 8.360 nan 0.000 0.453 28 Q N -0.334 119.523 119.800 0.095 0.000 2.124 28 Q HA -0.173 4.213 4.340 0.078 0.000 0.202 28 Q C 2.223 178.203 176.000 -0.033 0.000 0.977 28 Q CA 1.478 57.300 55.803 0.031 0.000 0.850 28 Q CB -0.056 28.694 28.738 0.019 0.000 0.901 28 Q HN 0.034 nan 8.270 nan 0.000 0.429 29 R N -0.289 120.152 120.500 -0.097 0.000 2.140 29 R HA -0.010 4.377 4.340 0.078 0.000 0.213 29 R C -0.220 175.788 176.300 -0.487 0.000 1.059 29 R CA 0.792 56.668 56.100 -0.374 0.000 1.000 29 R CB 0.388 30.322 30.300 -0.611 0.000 0.910 29 R HN -0.006 nan 8.270 nan 0.000 0.455 30 F N 1.007 121.009 119.950 0.088 0.000 2.449 30 F HA 0.434 5.007 4.527 0.077 0.000 0.344 30 F C -1.846 173.987 175.800 0.056 0.000 1.180 30 F CA -2.537 55.524 58.000 0.103 0.000 1.209 30 F CB 1.976 41.100 39.000 0.207 0.000 1.440 30 F HN -0.014 nan 8.300 nan 0.000 0.526 31 P HA -0.036 nan 4.420 nan 0.000 0.229 31 P C 1.035 178.376 177.300 0.069 0.000 1.160 31 P CA 0.980 64.135 63.100 0.092 0.000 0.777 31 P CB 0.244 31.974 31.700 0.051 0.000 0.814 32 R N -1.239 119.301 120.500 0.066 0.000 2.334 32 R HA 0.211 4.598 4.340 0.078 0.000 0.216 32 R C 0.033 176.311 176.300 -0.037 0.000 0.905 32 R CA 0.332 56.440 56.100 0.012 0.000 1.064 32 R CB 0.176 30.478 30.300 0.004 0.000 1.046 32 R HN 0.064 nan 8.270 nan 0.000 0.508 33 T N 0.811 115.358 114.554 -0.012 0.000 2.792 33 T HA 0.162 4.559 4.350 0.078 0.000 0.280 33 T C -0.661 174.021 174.700 -0.030 0.000 0.990 33 T CA -0.669 61.375 62.100 -0.093 0.000 0.960 33 T CB 2.121 70.887 68.868 -0.170 0.000 0.939 33 T HN -0.041 nan 8.240 nan 0.000 0.439 34 K N 4.751 125.118 120.400 -0.056 0.000 2.363 34 K HA 0.171 4.538 4.320 0.078 0.000 0.289 34 K C -0.301 176.277 176.600 -0.036 0.000 1.063 34 K CA -0.258 56.013 56.287 -0.026 0.000 0.967 34 K CB 0.125 32.606 32.500 -0.031 0.000 0.987 34 K HN 0.490 nan 8.250 nan 0.000 0.473 35 I N 4.631 125.199 120.570 -0.003 0.000 2.304 35 I HA 0.121 4.338 4.170 0.078 0.000 0.291 35 I C -0.146 175.947 176.117 -0.040 0.000 1.018 35 I CA -0.406 60.862 61.300 -0.053 0.000 1.260 35 I CB 1.208 39.212 38.000 0.007 0.000 1.390 35 I HN 0.502 nan 8.210 nan 0.000 0.475 36 T N 5.677 120.164 114.554 -0.112 0.000 2.809 36 T HA 0.327 4.724 4.350 0.078 0.000 0.296 36 T C -0.681 173.986 174.700 -0.054 0.000 1.015 36 T CA -0.385 61.700 62.100 -0.025 0.000 0.954 36 T CB 0.428 69.289 68.868 -0.012 0.000 0.950 36 T HN 0.313 nan 8.240 nan 0.000 0.450 37 W N 2.635 123.982 121.300 0.079 0.000 2.351 37 W HA 0.574 5.278 4.660 0.074 0.000 0.311 37 W C -0.442 176.214 176.519 0.230 0.000 1.168 37 W CA -0.593 56.850 57.345 0.164 0.000 1.200 37 W CB 0.930 30.425 29.460 0.057 0.000 1.221 37 W HN 0.277 nan 8.180 nan 0.000 0.519 38 V N 3.463 123.658 119.914 0.468 0.000 2.483 38 V HA 0.218 4.385 4.120 0.078 0.000 0.297 38 V C -0.185 175.871 176.094 -0.063 0.000 1.027 38 V CA -1.291 61.087 62.300 0.129 0.000 0.855 38 V CB 1.435 33.279 31.823 0.035 0.000 0.995 38 V HN 0.502 nan 8.190 nan 0.000 0.424 39 E N 3.664 123.630 120.200 -0.388 0.000 2.266 39 E HA 0.604 5.001 4.350 0.078 0.000 0.277 39 E C -1.752 174.423 176.600 -0.708 0.000 1.018 39 E CA -0.373 55.629 56.400 -0.664 0.000 0.840 39 E CB 1.240 30.635 29.700 -0.509 0.000 1.082 39 E HN 0.490 nan 8.360 nan 0.000 0.395 40 F N 3.157 122.974 119.950 -0.222 0.000 2.563 40 F HA 0.327 4.901 4.527 0.079 0.000 0.316 40 F C -1.423 174.357 175.800 -0.033 0.000 1.076 40 F CA -1.762 56.184 58.000 -0.089 0.000 0.921 40 F CB 1.882 40.841 39.000 -0.069 0.000 1.209 40 F HN 0.396 nan 8.300 nan 0.000 0.462 41 P HA 0.057 nan 4.420 nan 0.000 0.219 41 P C -0.108 177.368 177.300 0.292 0.000 1.150 41 P CA 1.114 64.340 63.100 0.210 0.000 0.814 41 P CB 0.649 32.452 31.700 0.172 0.000 0.787 42 A N -1.358 121.618 122.820 0.260 0.000 2.594 42 A HA 0.590 4.957 4.320 0.078 0.000 0.307 42 A C 1.374 179.003 177.584 0.075 0.000 1.203 42 A CA 0.052 52.233 52.037 0.239 0.000 0.644 42 A CB -0.103 19.126 19.000 0.381 0.000 1.349 42 A HN 0.003 nan 8.150 nan 0.000 0.510 43 G N -0.189 108.597 108.800 -0.025 0.000 2.453 43 G HA2 0.045 4.052 3.960 0.078 0.000 0.215 43 G HA3 0.045 4.052 3.960 0.078 0.000 0.215 43 G C -0.777 174.056 174.900 -0.111 0.000 1.201 43 G CA 1.730 46.763 45.100 -0.111 0.000 0.784 43 G HN 0.521 nan 8.290 nan 0.000 0.545 44 P HA -0.107 nan 4.420 nan 0.000 0.216 44 P C 1.796 179.055 177.300 -0.069 0.000 1.153 44 P CA 1.438 64.500 63.100 -0.063 0.000 0.858 44 P CB -0.025 31.644 31.700 -0.051 0.000 0.789 45 Q N -0.755 119.032 119.800 -0.022 0.000 2.077 45 Q HA -0.179 4.208 4.340 0.078 0.000 0.206 45 Q C 2.172 178.064 176.000 -0.180 0.000 0.989 45 Q CA 1.409 57.226 55.803 0.025 0.000 0.853 45 Q CB -1.320 27.532 28.738 0.190 0.000 0.907 45 Q HN 0.229 nan 8.270 nan 0.000 0.418 46 L N -0.480 120.494 121.223 -0.415 0.000 2.027 46 L HA -0.161 4.225 4.340 0.078 0.000 0.206 46 L C 1.788 178.260 176.870 -0.664 0.000 1.074 46 L CA 0.979 55.181 54.840 -1.063 0.000 0.745 46 L CB -0.144 41.473 42.059 -0.738 0.000 0.898 46 L HN 0.280 nan 8.230 nan 0.000 0.433 47 L N -0.264 120.744 121.223 -0.358 0.000 2.083 47 L HA -0.175 4.212 4.340 0.078 0.000 0.209 47 L C 2.704 179.464 176.870 -0.183 0.000 1.083 47 L CA 1.526 56.219 54.840 -0.244 0.000 0.752 47 L CB -1.321 40.644 42.059 -0.157 0.000 0.899 47 L HN 0.397 nan 8.230 nan 0.000 0.433 48 E N -0.079 120.034 120.200 -0.144 0.000 2.110 48 E HA -0.165 4.232 4.350 0.078 0.000 0.193 48 E C 2.210 178.765 176.600 -0.075 0.000 0.988 48 E CA 1.332 57.687 56.400 -0.074 0.000 0.804 48 E CB -0.017 29.665 29.700 -0.030 0.000 0.745 48 E HN 0.427 nan 8.360 nan 0.000 0.458 49 A N 1.035 123.781 122.820 -0.124 0.000 1.930 49 A HA -0.110 4.256 4.320 0.078 0.000 0.217 49 A C 2.248 179.773 177.584 -0.099 0.000 1.175 49 A CA 0.973 52.975 52.037 -0.057 0.000 0.627 49 A CB -0.487 18.532 19.000 0.033 0.000 0.815 49 A HN 0.239 nan 8.150 nan 0.000 0.443 50 L N 0.391 121.502 121.223 -0.186 0.000 2.093 50 L HA -0.141 4.246 4.340 0.078 0.000 0.208 50 L C 2.009 178.818 176.870 -0.100 0.000 1.085 50 L CA 2.418 57.166 54.840 -0.152 0.000 0.755 50 L CB -0.604 41.342 42.059 -0.189 0.000 0.904 50 L HN 0.475 nan 8.230 nan 0.000 0.435 51 N N -0.308 118.337 118.700 -0.092 0.000 2.104 51 N HA -0.174 4.613 4.740 0.078 0.000 0.190 51 N C 1.488 176.975 175.510 -0.039 0.000 1.024 51 N CA 1.861 54.874 53.050 -0.062 0.000 0.853 51 N CB -0.191 38.264 38.487 -0.053 0.000 1.008 51 N HN 0.384 nan 8.380 nan 0.000 0.424 52 V N -3.578 116.318 119.914 -0.029 0.000 3.577 52 V HA 0.490 4.657 4.120 0.078 0.000 0.294 52 V C 1.241 177.329 176.094 -0.009 0.000 1.317 52 V CA 0.371 62.665 62.300 -0.011 0.000 1.169 52 V CB -0.512 31.312 31.823 0.002 0.000 1.011 52 V HN 0.327 nan 8.190 nan 0.000 0.426 53 G N 0.433 109.220 108.800 -0.022 0.000 2.159 53 G HA2 -0.321 3.686 3.960 0.078 0.000 0.256 53 G HA3 -0.321 3.686 3.960 0.078 0.000 0.256 53 G C 0.838 175.731 174.900 -0.012 0.000 0.977 53 G CA 0.681 45.769 45.100 -0.021 0.000 0.652 53 G HN 0.624 nan 8.290 nan 0.000 0.531 54 S N -0.224 115.482 115.700 0.010 0.000 2.402 54 S HA 0.201 4.718 4.470 0.078 0.000 0.229 54 S C 1.335 175.963 174.600 0.047 0.000 1.021 54 S CA 1.261 59.490 58.200 0.048 0.000 0.974 54 S CB -0.196 63.075 63.200 0.119 0.000 0.800 54 S HN 1.094 nan 8.310 nan 0.000 0.484 55 I N -0.998 119.577 120.570 0.008 0.000 3.145 55 I HA 0.590 4.807 4.170 0.078 0.000 0.313 55 I C -1.194 174.835 176.117 -0.146 0.000 1.122 55 I CA -1.142 60.129 61.300 -0.049 0.000 0.987 55 I CB 2.182 40.181 38.000 -0.001 0.000 1.236 55 I HN -0.089 nan 8.210 nan 0.000 0.453 56 D N 1.068 121.313 120.400 -0.259 0.000 2.556 56 D HA 0.369 5.056 4.640 0.078 0.000 0.237 56 D C -0.412 175.712 176.300 -0.293 0.000 1.296 56 D CA -0.040 53.778 54.000 -0.303 0.000 0.807 56 D CB 0.896 41.417 40.800 -0.465 0.000 1.084 56 D HN 0.308 nan 8.370 nan 0.000 0.510 57 L N 0.588 121.673 121.223 -0.230 0.000 2.464 57 L HA 0.829 5.216 4.340 0.078 0.000 0.266 57 L C -0.751 176.074 176.870 -0.075 0.000 0.965 57 L CA -0.222 54.549 54.840 -0.116 0.000 0.833 57 L CB 2.048 44.048 42.059 -0.097 0.000 1.296 57 L HN 0.135 nan 8.230 nan 0.000 0.405 58 G N 1.786 110.536 108.800 -0.083 0.000 2.673 58 G HA2 0.573 4.580 3.960 0.078 0.000 0.292 58 G HA3 0.573 4.580 3.960 0.078 0.000 0.292 58 G C -1.385 173.199 174.900 -0.526 0.000 1.450 58 G CA -0.209 44.777 45.100 -0.190 0.000 0.837 58 G HN 0.859 nan 8.290 nan 0.000 0.505 59 G N -0.754 107.604 108.800 -0.737 0.000 2.335 59 G HA2 0.830 4.837 3.960 0.078 0.000 0.316 59 G HA3 0.830 4.837 3.960 0.078 0.000 0.316 59 G C -0.088 174.541 174.900 -0.453 0.000 1.129 59 G CA 0.536 45.028 45.100 -1.014 0.000 0.899 59 G HN 1.445 nan 8.290 nan 0.000 0.448 60 A N 1.598 124.219 122.820 -0.333 0.000 2.524 60 A HA 0.976 5.343 4.320 0.078 0.000 0.286 60 A C 0.617 178.110 177.584 -0.151 0.000 1.203 60 A CA -0.093 51.812 52.037 -0.219 0.000 0.736 60 A CB 0.788 19.681 19.000 -0.178 0.000 1.322 60 A HN 1.408 nan 8.150 nan 0.000 0.424 61 G N -0.741 107.961 108.800 -0.163 0.000 2.583 61 G HA2 0.352 4.359 3.960 0.078 0.000 0.275 61 G HA3 0.352 4.359 3.960 0.078 0.000 0.275 61 G C 0.269 175.215 174.900 0.077 0.000 1.342 61 G CA 0.609 45.644 45.100 -0.108 0.000 1.030 61 G HN 0.795 nan 8.290 nan 0.000 0.520 62 D N -1.299 119.172 120.400 0.119 0.000 2.271 62 D HA -0.084 4.603 4.640 0.078 0.000 0.206 62 D C 2.142 178.563 176.300 0.202 0.000 0.967 62 D CA 0.307 54.505 54.000 0.330 0.000 0.867 62 D CB 0.002 40.988 40.800 0.310 0.000 0.960 62 D HN 0.200 nan 8.370 nan 0.000 0.509 63 I N 1.276 121.875 120.570 0.048 0.000 2.406 63 I HA -0.019 4.198 4.170 0.078 0.000 0.249 63 I C -0.601 175.532 176.117 0.027 0.000 1.122 63 I CA 0.026 61.294 61.300 -0.053 0.000 1.431 63 I CB -2.197 35.699 38.000 -0.175 0.000 1.087 63 I HN -0.032 nan 8.210 nan 0.000 0.424 64 P HA -0.126 nan 4.420 nan 0.000 0.215 64 P C -1.227 176.089 177.300 0.026 0.000 1.157 64 P CA 2.176 65.267 63.100 -0.016 0.000 0.874 64 P CB -1.333 30.325 31.700 -0.071 0.000 0.790 65 P HA -0.105 nan 4.420 nan 0.000 0.218 65 P C 1.613 178.919 177.300 0.011 0.000 1.149 65 P CA 1.300 64.350 63.100 -0.084 0.000 0.817 65 P CB -0.512 31.014 31.700 -0.291 0.000 0.785 66 L N -2.328 118.946 121.223 0.085 0.000 2.056 66 L HA -0.134 4.253 4.340 0.078 0.000 0.207 66 L C 2.614 179.501 176.870 0.027 0.000 1.078 66 L CA 1.317 56.190 54.840 0.054 0.000 0.749 66 L CB -0.991 41.068 42.059 0.001 0.000 0.901 66 L HN -0.145 nan 8.230 nan 0.000 0.433 67 F N 0.281 120.186 119.950 -0.076 0.000 2.134 67 F HA -0.219 4.356 4.527 0.081 0.000 0.299 67 F C 2.613 178.390 175.800 -0.039 0.000 1.097 67 F CA 1.293 59.268 58.000 -0.041 0.000 1.264 67 F CB -0.879 38.107 39.000 -0.023 0.000 1.001 67 F HN 0.009 nan 8.300 nan 0.000 0.479 68 A N -0.441 122.444 122.820 0.108 0.000 1.877 68 A HA -0.246 4.120 4.320 0.078 0.000 0.216 68 A C 2.157 179.731 177.584 -0.018 0.000 1.186 68 A CA 1.773 53.821 52.037 0.018 0.000 0.620 68 A CB -0.915 18.062 19.000 -0.038 0.000 0.822 68 A HN 0.447 nan 8.150 nan 0.000 0.443 69 Q N -0.792 118.992 119.800 -0.027 0.000 2.096 69 Q HA -0.163 4.224 4.340 0.078 0.000 0.204 69 Q C 2.408 178.380 176.000 -0.046 0.000 0.982 69 Q CA 1.513 57.297 55.803 -0.032 0.000 0.850 69 Q CB -0.403 28.330 28.738 -0.009 0.000 0.901 69 Q HN 0.695 nan 8.270 nan 0.000 0.422 70 A N 0.726 123.504 122.820 -0.069 0.000 1.972 70 A HA -0.074 4.293 4.320 0.078 0.000 0.219 70 A C 2.146 179.690 177.584 -0.067 0.000 1.169 70 A CA 1.528 53.508 52.037 -0.095 0.000 0.635 70 A CB -0.483 18.414 19.000 -0.172 0.000 0.810 70 A HN 0.394 nan 8.150 nan 0.000 0.446 71 A N -2.234 120.560 122.820 -0.044 0.000 2.123 71 A HA 0.421 4.788 4.320 0.078 0.000 0.214 71 A C 1.659 179.231 177.584 -0.020 0.000 1.152 71 A CA 1.352 53.377 52.037 -0.021 0.000 0.728 71 A CB -0.447 18.555 19.000 0.003 0.000 0.814 71 A HN 1.771 nan 8.150 nan 0.000 0.464 72 G N -2.367 106.417 108.800 -0.027 0.000 2.164 72 G HA2 0.248 4.255 3.960 0.078 0.000 0.154 72 G HA3 0.248 4.255 3.960 0.078 0.000 0.154 72 G C 0.336 175.220 174.900 -0.026 0.000 1.014 72 G CA 0.032 45.117 45.100 -0.025 0.000 0.683 72 G HN 1.330 nan 8.290 nan 0.000 0.500 73 A N -0.002 122.799 122.820 -0.032 0.000 2.448 73 A HA 0.537 4.904 4.320 0.078 0.000 0.239 73 A C 0.428 177.986 177.584 -0.042 0.000 1.080 73 A CA 0.960 52.972 52.037 -0.042 0.000 0.779 73 A CB 0.465 19.431 19.000 -0.057 0.000 1.026 73 A HN 0.480 nan 8.150 nan 0.000 0.499 74 D N 0.734 121.107 120.400 -0.045 0.000 2.795 74 D HA 0.412 5.099 4.640 0.078 0.000 0.335 74 D C -0.293 175.976 176.300 -0.052 0.000 1.262 74 D CA -0.367 53.611 54.000 -0.036 0.000 0.885 74 D CB -0.412 40.373 40.800 -0.024 0.000 1.047 74 D HN 0.474 nan 8.370 nan 0.000 0.500 75 L N -1.554 119.621 121.223 -0.081 0.000 2.431 75 L HA 0.664 5.051 4.340 0.078 0.000 0.260 75 L C -0.673 176.137 176.870 -0.100 0.000 1.098 75 L CA -0.752 54.012 54.840 -0.125 0.000 0.800 75 L CB 0.884 42.816 42.059 -0.212 0.000 1.210 75 L HN -0.070 nan 8.230 nan 0.000 0.465 76 L N 1.006 122.159 121.223 -0.116 0.000 2.362 76 L HA 0.439 4.826 4.340 0.078 0.000 0.275 76 L C -1.103 175.737 176.870 -0.051 0.000 0.998 76 L CA -0.596 54.234 54.840 -0.017 0.000 0.820 76 L CB 1.645 43.675 42.059 -0.048 0.000 1.270 76 L HN 0.541 nan 8.230 nan 0.000 0.415 77 Y N 2.434 122.754 120.300 0.034 0.000 2.480 77 Y HA 0.107 4.698 4.550 0.068 0.000 0.341 77 Y C 1.028 177.069 175.900 0.235 0.000 1.031 77 Y CA -0.185 57.953 58.100 0.063 0.000 1.295 77 Y CB 0.906 39.310 38.460 -0.092 0.000 1.162 77 Y HN 0.399 nan 8.280 nan 0.000 0.523 78 V N 0.464 120.621 119.914 0.404 0.000 3.605 78 V HA 0.680 4.847 4.120 0.078 0.000 0.284 78 V C 0.560 176.940 176.094 0.475 0.000 1.386 78 V CA 0.626 63.223 62.300 0.494 0.000 1.053 78 V CB 0.216 32.232 31.823 0.321 0.000 0.857 78 V HN 0.724 nan 8.190 nan 0.000 0.436 79 G N -0.641 108.466 108.800 0.511 0.000 2.703 79 G HA2 0.463 4.469 3.960 0.078 0.000 0.294 79 G HA3 0.463 4.469 3.960 0.078 0.000 0.294 79 G C -2.473 172.810 174.900 0.637 0.000 1.451 79 G CA -0.514 44.866 45.100 0.466 0.000 0.869 79 G HN 0.483 nan 8.290 nan 0.000 0.516 80 W N 2.199 123.673 121.300 0.291 0.000 2.702 80 W HA 0.714 5.406 4.660 0.052 0.000 0.331 80 W C -1.525 175.005 176.519 0.019 0.000 1.049 80 W CA -1.140 56.275 57.345 0.117 0.000 1.230 80 W CB 2.140 31.665 29.460 0.110 0.000 1.408 80 W HN 0.404 nan 8.180 nan 0.000 0.492 81 V N 8.029 127.501 119.914 -0.737 0.000 2.378 81 V HA 0.353 4.520 4.120 0.078 0.000 0.288 81 V C -1.945 173.430 176.094 -1.197 0.000 1.016 81 V CA -2.190 59.657 62.300 -0.755 0.000 0.840 81 V CB 1.508 33.174 31.823 -0.261 0.000 0.994 81 V HN 0.444 nan 8.190 nan 0.000 0.431 82 P HA 0.118 nan 4.420 nan 0.000 0.267 82 P C -2.442 174.674 177.300 -0.307 0.000 1.200 82 P CA -0.671 61.925 63.100 -0.840 0.000 0.772 82 P CB -0.039 31.274 31.700 -0.644 0.000 0.855 83 P HA 0.078 nan 4.420 nan 0.000 0.274 83 P C -0.662 176.626 177.300 -0.021 0.000 1.237 83 P CA 0.029 63.117 63.100 -0.021 0.000 0.793 83 P CB 0.446 32.186 31.700 0.067 0.000 0.977 84 T N -2.159 112.391 114.554 -0.007 0.000 3.241 84 T HA 0.315 4.712 4.350 0.078 0.000 0.387 84 T C -1.748 172.975 174.700 0.038 0.000 1.451 84 T CA -1.907 60.206 62.100 0.023 0.000 1.363 84 T CB 0.655 69.542 68.868 0.032 0.000 1.074 84 T HN 0.205 nan 8.240 nan 0.000 0.598 85 P HA -0.079 nan 4.420 nan 0.000 0.217 85 P C 1.208 178.503 177.300 -0.008 0.000 1.150 85 P CA 1.035 64.146 63.100 0.019 0.000 0.832 85 P CB 0.271 31.984 31.700 0.023 0.000 0.787 86 K N -0.195 120.213 120.400 0.012 0.000 2.360 86 K HA 0.017 4.383 4.320 0.078 0.000 0.201 86 K C 1.850 178.408 176.600 -0.070 0.000 1.046 86 K CA 1.120 57.391 56.287 -0.026 0.000 0.945 86 K CB -0.282 32.257 32.500 0.065 0.000 0.750 86 K HN 0.088 nan 8.250 nan 0.000 0.464 87 A N 0.854 123.703 122.820 0.048 0.000 2.387 87 A HA 0.055 4.422 4.320 0.078 0.000 0.234 87 A C -0.259 177.378 177.584 0.088 0.000 1.253 87 A CA -0.023 52.104 52.037 0.150 0.000 0.894 87 A CB 0.339 19.483 19.000 0.240 0.000 0.963 87 A HN -0.012 nan 8.150 nan 0.000 0.508 88 E N 1.335 121.521 120.200 -0.024 0.000 2.145 88 E HA 0.453 4.849 4.350 0.078 0.000 0.270 88 E C -0.608 175.900 176.600 -0.153 0.000 0.906 88 E CA 0.008 56.412 56.400 0.007 0.000 0.761 88 E CB 1.631 31.358 29.700 0.044 0.000 1.116 88 E HN 0.411 nan 8.360 nan 0.000 0.408 89 T N -0.394 114.038 114.554 -0.203 0.000 2.883 89 T HA 0.640 5.037 4.350 0.078 0.000 0.301 89 T C -0.073 174.498 174.700 -0.214 0.000 1.158 89 T CA -0.818 61.094 62.100 -0.314 0.000 1.007 89 T CB 0.913 69.410 68.868 -0.617 0.000 1.186 89 T HN 0.264 nan 8.240 nan 0.000 0.499 90 I N 2.551 123.025 120.570 -0.160 0.000 2.328 90 I HA 0.370 4.587 4.170 0.078 0.000 0.287 90 I C -0.430 175.658 176.117 -0.048 0.000 1.012 90 I CA -0.876 60.379 61.300 -0.075 0.000 1.195 90 I CB 1.035 39.014 38.000 -0.035 0.000 1.350 90 I HN 0.454 nan 8.210 nan 0.000 0.464 91 L N 7.001 128.228 121.223 0.008 0.000 2.344 91 L HA 0.715 5.102 4.340 0.078 0.000 0.272 91 L C -0.100 176.938 176.870 0.281 0.000 1.035 91 L CA -1.040 53.870 54.840 0.117 0.000 0.807 91 L CB 1.803 43.910 42.059 0.080 0.000 1.237 91 L HN 0.379 nan 8.230 nan 0.000 0.442 92 V N -0.610 119.479 119.914 0.292 0.000 2.914 92 V HA 0.612 4.779 4.120 0.078 0.000 0.314 92 V C -2.706 173.609 176.094 0.369 0.000 1.084 92 V CA -2.907 59.575 62.300 0.304 0.000 0.963 92 V CB 1.566 33.470 31.823 0.136 0.000 1.025 92 V HN 0.494 nan 8.190 nan 0.000 0.432 93 P HA 0.110 nan 4.420 nan 0.000 0.265 93 P C 1.036 178.401 177.300 0.109 0.000 1.193 93 P CA 0.598 63.728 63.100 0.049 0.000 0.765 93 P CB 0.760 32.267 31.700 -0.322 0.000 0.823 94 S N 3.534 119.326 115.700 0.153 0.000 2.419 94 S HA -0.221 4.296 4.470 0.078 0.000 0.233 94 S C 1.379 176.015 174.600 0.059 0.000 1.016 94 S CA 1.240 59.507 58.200 0.111 0.000 0.974 94 S CB -0.801 62.468 63.200 0.116 0.000 0.786 94 S HN 0.481 nan 8.310 nan 0.000 0.492 95 K N 2.327 122.747 120.400 0.034 0.000 2.442 95 K HA 0.133 4.500 4.320 0.078 0.000 0.198 95 K C 0.960 177.559 176.600 -0.002 0.000 1.042 95 K CA 0.713 57.005 56.287 0.009 0.000 0.958 95 K CB -0.487 32.008 32.500 -0.008 0.000 0.766 95 K HN 0.311 nan 8.250 nan 0.000 0.474 96 S N -0.355 115.344 115.700 -0.002 0.000 2.592 96 S HA 0.432 4.949 4.470 0.078 0.000 0.271 96 S C 1.202 175.803 174.600 0.002 0.000 1.326 96 S CA -0.279 57.914 58.200 -0.011 0.000 1.024 96 S CB 1.204 64.395 63.200 -0.014 0.000 0.921 96 S HN 0.353 nan 8.310 nan 0.000 0.527 97 A N 3.905 126.722 122.820 -0.004 0.000 2.119 97 A HA 0.237 4.604 4.320 0.078 0.000 0.217 97 A C 0.921 178.510 177.584 0.007 0.000 1.153 97 A CA 0.423 52.460 52.037 0.001 0.000 0.692 97 A CB -0.683 18.314 19.000 -0.004 0.000 0.799 97 A HN 0.804 nan 8.150 nan 0.000 0.458 98 L N 0.067 121.295 121.223 0.009 0.000 2.418 98 L HA 0.229 4.616 4.340 0.078 0.000 0.274 98 L C 1.175 178.058 176.870 0.022 0.000 1.135 98 L CA -0.039 54.810 54.840 0.014 0.000 0.870 98 L CB 0.396 42.465 42.059 0.018 0.000 1.154 98 L HN 0.296 nan 8.230 nan 0.000 0.462 99 R N 0.937 121.448 120.500 0.018 0.000 2.541 99 R HA 0.154 4.541 4.340 0.078 0.000 0.332 99 R C -0.136 176.174 176.300 0.016 0.000 0.951 99 R CA 0.069 56.181 56.100 0.020 0.000 1.136 99 R CB 1.215 31.527 30.300 0.019 0.000 1.449 99 R HN 0.797 nan 8.270 nan 0.000 0.531 100 T N -4.298 110.263 114.554 0.013 0.000 2.864 100 T HA 0.234 4.631 4.350 0.078 0.000 0.299 100 T C 1.066 175.770 174.700 0.007 0.000 1.166 100 T CA -0.753 61.352 62.100 0.009 0.000 1.007 100 T CB 2.009 70.881 68.868 0.006 0.000 1.219 100 T HN -0.251 nan 8.240 nan 0.000 0.506 101 V N 1.430 121.346 119.914 0.003 0.000 2.332 101 V HA -0.111 4.056 4.120 0.078 0.000 0.248 101 V C 3.161 179.255 176.094 0.001 0.000 1.055 101 V CA 2.562 64.862 62.300 0.000 0.000 1.038 101 V CB -1.498 30.322 31.823 -0.005 0.000 0.651 101 V HN 1.095 nan 8.190 nan 0.000 0.450 102 A N -0.111 122.709 122.820 0.001 0.000 1.997 102 A HA -0.314 4.053 4.320 0.078 0.000 0.221 102 A C 1.909 179.494 177.584 0.001 0.000 1.172 102 A CA 2.217 54.254 52.037 0.000 0.000 0.645 102 A CB -0.618 18.383 19.000 0.000 0.000 0.813 102 A HN 0.582 nan 8.150 nan 0.000 0.454 103 D N -0.197 120.205 120.400 0.004 0.000 2.312 103 D HA -0.035 4.652 4.640 0.078 0.000 0.211 103 D C 1.696 177.999 176.300 0.004 0.000 0.964 103 D CA 0.564 54.566 54.000 0.004 0.000 0.877 103 D CB -0.234 40.570 40.800 0.006 0.000 0.924 103 D HN 0.530 nan 8.370 nan 0.000 0.515 104 L N 0.440 121.666 121.223 0.006 0.000 2.353 104 L HA -0.079 4.308 4.340 0.078 0.000 0.220 104 L C 1.434 178.306 176.870 0.004 0.000 1.133 104 L CA 0.458 55.303 54.840 0.008 0.000 0.798 104 L CB -0.469 41.595 42.059 0.008 0.000 0.922 104 L HN -0.115 nan 8.230 nan 0.000 0.445 105 K N 1.063 121.463 120.400 0.001 0.000 2.511 105 K HA 0.029 4.395 4.320 0.078 0.000 0.280 105 K C 1.141 177.740 176.600 -0.001 0.000 1.008 105 K CA 0.838 57.125 56.287 -0.000 0.000 1.050 105 K CB 0.236 32.735 32.500 -0.002 0.000 0.889 105 K HN 0.243 nan 8.250 nan 0.000 0.484 106 G N 2.892 111.691 108.800 -0.001 0.000 2.168 106 G HA2 -0.235 3.772 3.960 0.078 0.000 0.263 106 G HA3 -0.235 3.772 3.960 0.078 0.000 0.263 106 G C -0.264 174.632 174.900 -0.007 0.000 0.977 106 G CA 0.387 45.484 45.100 -0.004 0.000 0.659 106 G HN 0.538 nan 8.290 nan 0.000 0.533 107 K N -0.027 120.371 120.400 -0.003 0.000 2.095 107 K HA 0.534 4.901 4.320 0.078 0.000 0.252 107 K C 0.615 177.213 176.600 -0.002 0.000 0.977 107 K CA -0.906 55.378 56.287 -0.005 0.000 0.900 107 K CB 0.929 33.431 32.500 0.003 0.000 1.060 107 K HN 0.277 nan 8.250 nan 0.000 0.449 108 R N 1.422 121.914 120.500 -0.014 0.000 2.234 108 R HA 0.363 4.749 4.340 0.078 0.000 0.324 108 R C -0.119 176.190 176.300 0.016 0.000 1.054 108 R CA -0.068 56.021 56.100 -0.019 0.000 0.912 108 R CB 0.239 30.510 30.300 -0.050 0.000 1.030 108 R HN 0.446 nan 8.270 nan 0.000 0.455 109 I N 2.748 123.353 120.570 0.058 0.000 2.411 109 I HA 0.319 4.536 4.170 0.078 0.000 0.284 109 I C 0.121 176.373 176.117 0.226 0.000 1.012 109 I CA -0.841 60.552 61.300 0.156 0.000 1.119 109 I CB 1.865 39.972 38.000 0.179 0.000 1.261 109 I HN 0.604 nan 8.210 nan 0.000 0.448 110 A N 7.273 130.196 122.820 0.172 0.000 2.388 110 A HA 0.816 5.183 4.320 0.078 0.000 0.257 110 A C -0.622 177.210 177.584 0.415 0.000 1.095 110 A CA 0.161 52.242 52.037 0.074 0.000 0.791 110 A CB 0.195 19.096 19.000 -0.165 0.000 1.029 110 A HN 0.694 nan 8.150 nan 0.000 0.489 111 F N -1.236 118.772 119.950 0.096 0.000 2.769 111 F HA 0.527 5.108 4.527 0.089 0.000 0.313 111 F C -0.962 174.925 175.800 0.145 0.000 1.146 111 F CA -1.216 56.878 58.000 0.157 0.000 0.934 111 F CB 1.170 40.239 39.000 0.115 0.000 1.283 111 F HN 0.484 nan 8.300 nan 0.000 0.443 112 Q N 2.970 122.941 119.800 0.285 0.000 2.296 112 Q HA 0.221 4.608 4.340 0.078 0.000 0.263 112 Q C -0.266 175.843 176.000 0.181 0.000 1.026 112 Q CA -0.042 55.872 55.803 0.185 0.000 0.912 112 Q CB 0.946 29.883 28.738 0.332 0.000 1.198 112 Q HN 0.677 nan 8.270 nan 0.000 0.407 113 K N 3.090 123.454 120.400 -0.060 0.000 2.489 113 K HA 0.173 4.540 4.320 0.078 0.000 0.278 113 K C 0.531 177.024 176.600 -0.178 0.000 1.000 113 K CA 1.131 57.324 56.287 -0.157 0.000 1.012 113 K CB -0.130 32.002 32.500 -0.612 0.000 0.903 113 K HN 0.937 nan 8.250 nan 0.000 0.485 114 G N 2.122 110.756 108.800 -0.276 0.000 2.179 114 G HA2 -0.308 3.699 3.960 0.078 0.000 0.260 114 G HA3 -0.308 3.699 3.960 0.078 0.000 0.260 114 G C 0.019 174.695 174.900 -0.372 0.000 0.977 114 G CA 0.566 44.953 45.100 -1.187 0.000 0.641 114 G HN 0.892 nan 8.290 nan 0.000 0.533 115 S N -0.515 115.201 115.700 0.027 0.000 2.730 115 S HA 0.715 5.232 4.470 0.078 0.000 0.284 115 S C 1.808 176.503 174.600 0.159 0.000 1.153 115 S CA 0.806 59.073 58.200 0.111 0.000 0.995 115 S CB 1.586 64.984 63.200 0.331 0.000 1.058 115 S HN 1.430 nan 8.310 nan 0.000 0.552 116 S N 0.511 116.254 115.700 0.072 0.000 2.419 116 S HA -0.080 4.437 4.470 0.078 0.000 0.233 116 S C 1.953 176.690 174.600 0.228 0.000 1.016 116 S CA 0.772 59.029 58.200 0.095 0.000 0.974 116 S CB -1.246 61.934 63.200 -0.033 0.000 0.786 116 S HN 1.151 nan 8.310 nan 0.000 0.492 117 A N 1.102 124.163 122.820 0.402 0.000 2.019 117 A HA -0.104 4.263 4.320 0.078 0.000 0.219 117 A C 2.026 179.744 177.584 0.224 0.000 1.164 117 A CA 1.555 53.807 52.037 0.360 0.000 0.644 117 A CB -1.105 18.166 19.000 0.450 0.000 0.805 117 A HN 0.821 nan 8.150 nan 0.000 0.449 118 H N -0.937 118.253 119.070 0.200 0.000 2.363 118 H HA -0.103 4.491 4.556 0.063 0.000 0.301 118 H C 2.247 177.692 175.328 0.196 0.000 1.074 118 H CA 1.219 57.328 56.048 0.101 0.000 1.354 118 H CB 0.094 30.097 29.762 0.402 0.000 1.397 118 H HN 0.589 nan 8.280 nan 0.000 0.516 119 N N 0.333 119.315 118.700 0.471 0.000 2.216 119 N HA -0.133 4.654 4.740 0.078 0.000 0.183 119 N C 2.014 177.649 175.510 0.208 0.000 1.017 119 N CA 0.832 54.143 53.050 0.435 0.000 0.861 119 N CB -0.169 38.539 38.487 0.370 0.000 0.986 119 N HN 0.354 nan 8.380 nan 0.000 0.428 120 L N -0.059 121.254 121.223 0.150 0.000 2.012 120 L HA -0.072 4.315 4.340 0.078 0.000 0.210 120 L C 2.098 178.983 176.870 0.025 0.000 1.073 120 L CA 1.367 56.252 54.840 0.076 0.000 0.748 120 L CB -0.751 41.345 42.059 0.063 0.000 0.891 120 L HN 0.320 nan 8.230 nan 0.000 0.431 121 L N -0.848 120.365 121.223 -0.017 0.000 2.017 121 L HA -0.204 4.183 4.340 0.078 0.000 0.208 121 L C 2.322 179.150 176.870 -0.069 0.000 1.073 121 L CA 1.868 56.649 54.840 -0.098 0.000 0.745 121 L CB -0.812 41.074 42.059 -0.288 0.000 0.894 121 L HN 0.373 nan 8.230 nan 0.000 0.432 122 L N -0.716 120.482 121.223 -0.042 0.000 2.013 122 L HA -0.240 4.147 4.340 0.078 0.000 0.212 122 L C 2.750 179.600 176.870 -0.032 0.000 1.073 122 L CA 1.594 56.399 54.840 -0.059 0.000 0.753 122 L CB -0.433 41.552 42.059 -0.124 0.000 0.890 122 L HN 0.382 nan 8.230 nan 0.000 0.432 123 R N -0.885 119.619 120.500 0.006 0.000 2.090 123 R HA -0.059 4.328 4.340 0.078 0.000 0.228 123 R C 2.101 178.404 176.300 0.005 0.000 1.110 123 R CA 0.988 57.098 56.100 0.017 0.000 0.973 123 R CB -0.759 29.570 30.300 0.048 0.000 0.869 123 R HN 0.318 nan 8.270 nan 0.000 0.440 124 V N 1.832 121.744 119.914 -0.003 0.000 2.307 124 V HA -0.197 3.970 4.120 0.078 0.000 0.245 124 V C 2.543 178.628 176.094 -0.015 0.000 1.045 124 V CA 1.470 63.764 62.300 -0.011 0.000 1.024 124 V CB -0.464 31.347 31.823 -0.020 0.000 0.651 124 V HN 0.197 nan 8.190 nan 0.000 0.449 125 L N 0.103 121.312 121.223 -0.023 0.000 2.042 125 L HA -0.198 4.189 4.340 0.078 0.000 0.210 125 L C 2.741 179.601 176.870 -0.018 0.000 1.076 125 L CA 1.633 56.459 54.840 -0.023 0.000 0.749 125 L CB -0.871 41.169 42.059 -0.032 0.000 0.893 125 L HN 0.391 nan 8.230 nan 0.000 0.432 126 A N 0.096 122.905 122.820 -0.019 0.000 1.978 126 A HA -0.217 4.150 4.320 0.078 0.000 0.220 126 A C 2.196 179.775 177.584 -0.008 0.000 1.170 126 A CA 1.573 53.600 52.037 -0.015 0.000 0.636 126 A CB -0.353 18.638 19.000 -0.015 0.000 0.810 126 A HN 0.368 nan 8.150 nan 0.000 0.448 127 K N -0.231 120.166 120.400 -0.005 0.000 2.504 127 K HA 0.077 4.444 4.320 0.078 0.000 0.195 127 K C 0.663 177.261 176.600 -0.003 0.000 1.036 127 K CA 0.890 57.176 56.287 -0.002 0.000 0.984 127 K CB 0.081 32.581 32.500 -0.000 0.000 0.788 127 K HN 0.338 nan 8.250 nan 0.000 0.488 128 S N -0.435 115.262 115.700 -0.005 0.000 2.749 128 S HA 0.183 4.700 4.470 0.078 0.000 0.246 128 S C 0.722 175.318 174.600 -0.006 0.000 1.023 128 S CA 0.231 58.428 58.200 -0.005 0.000 1.012 128 S CB 1.281 64.478 63.200 -0.005 0.000 0.942 128 S HN 0.531 nan 8.310 nan 0.000 0.531 129 G N 1.737 110.533 108.800 -0.007 0.000 2.153 129 G HA2 -0.235 3.772 3.960 0.078 0.000 0.252 129 G HA3 -0.235 3.772 3.960 0.078 0.000 0.252 129 G C -0.058 174.836 174.900 -0.009 0.000 0.994 129 G CA 0.223 45.318 45.100 -0.008 0.000 0.698 129 G HN 0.473 nan 8.290 nan 0.000 0.521 130 L N 0.374 121.590 121.223 -0.011 0.000 2.334 130 L HA 0.805 5.191 4.340 0.078 0.000 0.270 130 L C 0.832 177.691 176.870 -0.018 0.000 1.018 130 L CA -0.184 54.649 54.840 -0.012 0.000 0.811 130 L CB 1.971 44.023 42.059 -0.011 0.000 1.271 130 L HN 0.447 nan 8.230 nan 0.000 0.443 131 S N 0.330 116.020 115.700 -0.017 0.000 2.806 131 S HA 0.403 4.920 4.470 0.078 0.000 0.306 131 S C 0.609 175.201 174.600 -0.012 0.000 1.167 131 S CA -0.819 57.367 58.200 -0.024 0.000 0.847 131 S CB 1.325 64.509 63.200 -0.027 0.000 1.216 131 S HN 0.476 nan 8.310 nan 0.000 0.532 132 M N 1.228 120.824 119.600 -0.008 0.000 2.267 132 M HA -0.062 4.465 4.480 0.078 0.000 0.263 132 M C 1.958 178.287 176.300 0.048 0.000 1.063 132 M CA 1.554 56.875 55.300 0.035 0.000 1.090 132 M CB -1.472 31.173 32.600 0.076 0.000 1.392 132 M HN 0.873 nan 8.290 nan 0.000 0.422 133 R N -0.824 119.693 120.500 0.027 0.000 2.356 133 R HA 0.080 4.467 4.340 0.078 0.000 0.234 133 R C 0.078 176.387 176.300 0.016 0.000 0.929 133 R CA 0.323 56.440 56.100 0.028 0.000 1.084 133 R CB -0.214 30.099 30.300 0.022 0.000 1.105 133 R HN 0.258 nan 8.270 nan 0.000 0.515 134 D N 1.441 121.847 120.400 0.010 0.000 2.349 134 D HA 0.108 4.795 4.640 0.078 0.000 0.214 134 D C 0.534 176.838 176.300 0.007 0.000 1.063 134 D CA 0.218 54.221 54.000 0.005 0.000 0.847 134 D CB 0.456 41.256 40.800 -0.000 0.000 0.933 134 D HN 0.351 nan 8.370 nan 0.000 0.513 135 I N -2.484 118.095 120.570 0.015 0.000 2.828 135 I HA 0.390 4.607 4.170 0.078 0.000 0.302 135 I C -0.509 175.621 176.117 0.022 0.000 1.101 135 I CA -0.764 60.547 61.300 0.018 0.000 1.031 135 I CB 2.053 40.066 38.000 0.023 0.000 1.231 135 I HN -0.419 nan 8.210 nan 0.000 0.427 136 T N 5.099 119.657 114.554 0.007 0.000 2.744 136 T HA 0.506 4.903 4.350 0.078 0.000 0.291 136 T C -2.571 172.105 174.700 -0.039 0.000 0.957 136 T CA -0.933 61.154 62.100 -0.022 0.000 1.002 136 T CB 0.767 69.610 68.868 -0.041 0.000 0.919 136 T HN 0.470 nan 8.240 nan 0.000 0.468 137 P HA 0.345 nan 4.420 nan 0.000 0.281 137 P C -0.871 176.087 177.300 -0.570 0.000 1.252 137 P CA -0.433 62.472 63.100 -0.325 0.000 0.778 137 P CB 0.511 31.778 31.700 -0.721 0.000 0.895 138 L N 4.355 125.273 121.223 -0.507 0.000 2.318 138 L HA 0.381 4.768 4.340 0.078 0.000 0.277 138 L C -0.490 176.059 176.870 -0.536 0.000 1.008 138 L CA -0.876 53.700 54.840 -0.439 0.000 0.846 138 L CB 0.494 42.409 42.059 -0.241 0.000 1.220 138 L HN 0.317 nan 8.230 nan 0.000 0.423 139 Y N 4.927 124.984 120.300 -0.406 0.000 2.452 139 Y HA 0.579 5.171 4.550 0.070 0.000 0.348 139 Y C 0.024 175.750 175.900 -0.290 0.000 0.985 139 Y CA -0.418 57.396 58.100 -0.477 0.000 1.214 139 Y CB 0.555 38.808 38.460 -0.346 0.000 1.136 139 Y HN 0.384 nan 8.280 nan 0.000 0.523 140 L N 2.448 123.605 121.223 -0.111 0.000 2.549 140 L HA 0.340 4.727 4.340 0.078 0.000 0.259 140 L C -0.219 176.611 176.870 -0.067 0.000 0.934 140 L CA -1.000 53.777 54.840 -0.106 0.000 0.865 140 L CB 2.365 44.309 42.059 -0.191 0.000 1.352 140 L HN 0.546 nan 8.230 nan 0.000 0.410 141 S N 1.191 116.865 115.700 -0.043 0.000 2.589 141 S HA 0.318 4.835 4.470 0.078 0.000 0.265 141 S C -2.059 172.504 174.600 -0.061 0.000 1.342 141 S CA -0.865 57.339 58.200 0.007 0.000 1.005 141 S CB 0.920 64.137 63.200 0.028 0.000 0.909 141 S HN 0.421 nan 8.310 nan 0.000 0.555 142 P HA -0.106 nan 4.420 nan 0.000 0.214 142 P C 1.755 178.764 177.300 -0.485 0.000 1.163 142 P CA 2.175 65.114 63.100 -0.268 0.000 0.889 142 P CB -0.379 31.173 31.700 -0.245 0.000 0.790 143 A N -0.556 122.132 122.820 -0.220 0.000 1.917 143 A HA -0.260 4.107 4.320 0.078 0.000 0.219 143 A C 2.109 179.564 177.584 -0.214 0.000 1.182 143 A CA 2.246 54.200 52.037 -0.139 0.000 0.633 143 A CB -1.522 17.531 19.000 0.088 0.000 0.819 143 A HN 0.156 nan 8.150 nan 0.000 0.448 144 N N -0.169 118.415 118.700 -0.193 0.000 2.354 144 N HA 0.055 4.842 4.740 0.078 0.000 0.179 144 N C 1.764 177.076 175.510 -0.329 0.000 1.021 144 N CA 1.270 54.201 53.050 -0.197 0.000 0.887 144 N CB -0.443 37.963 38.487 -0.134 0.000 0.974 144 N HN 0.462 nan 8.380 nan 0.000 0.437 145 A N 0.956 123.484 122.820 -0.487 0.000 1.897 145 A HA -0.089 4.278 4.320 0.078 0.000 0.215 145 A C 2.233 179.097 177.584 -1.199 0.000 1.181 145 A CA 1.378 52.907 52.037 -0.847 0.000 0.620 145 A CB -0.428 17.975 19.000 -0.995 0.000 0.821 145 A HN 0.199 nan 8.150 nan 0.000 0.443 146 R N 0.330 120.096 120.500 -1.223 0.000 2.094 146 R HA -0.144 4.243 4.340 0.078 0.000 0.239 146 R C 2.165 178.257 176.300 -0.348 0.000 1.137 146 R CA 2.280 57.893 56.100 -0.811 0.000 0.943 146 R CB -0.841 29.217 30.300 -0.403 0.000 0.850 146 R HN 0.378 nan 8.270 nan 0.000 0.433 147 A N 0.276 122.946 122.820 -0.251 0.000 1.883 147 A HA -0.119 4.247 4.320 0.078 0.000 0.217 147 A C 2.446 179.949 177.584 -0.134 0.000 1.186 147 A CA 2.076 54.036 52.037 -0.129 0.000 0.624 147 A CB -1.237 17.706 19.000 -0.097 0.000 0.822 147 A HN 0.585 nan 8.150 nan 0.000 0.444 148 A N -1.625 121.071 122.820 -0.206 0.000 1.933 148 A HA -0.013 4.354 4.320 0.078 0.000 0.218 148 A C 2.032 179.532 177.584 -0.141 0.000 1.175 148 A CA 1.543 53.474 52.037 -0.177 0.000 0.628 148 A CB -0.652 18.220 19.000 -0.213 0.000 0.814 148 A HN 0.634 nan 8.150 nan 0.000 0.444 149 F N 0.925 120.669 119.950 -0.344 0.000 2.075 149 F HA -0.046 4.529 4.527 0.080 0.000 0.297 149 F C 2.524 178.247 175.800 -0.129 0.000 1.113 149 F CA 1.331 59.182 58.000 -0.249 0.000 1.218 149 F CB -0.413 38.384 39.000 -0.337 0.000 0.984 149 F HN 0.232 nan 8.300 nan 0.000 0.472 150 A N -0.154 122.770 122.820 0.173 0.000 2.076 150 A HA 0.008 4.375 4.320 0.078 0.000 0.220 150 A C 2.093 179.679 177.584 0.004 0.000 1.160 150 A CA 1.512 53.616 52.037 0.112 0.000 0.653 150 A CB -1.312 17.744 19.000 0.093 0.000 0.801 150 A HN 0.465 nan 8.150 nan 0.000 0.455 151 A N -2.137 120.657 122.820 -0.044 0.000 2.308 151 A HA 0.449 4.816 4.320 0.078 0.000 0.217 151 A C 1.665 179.192 177.584 -0.094 0.000 1.216 151 A CA 1.041 53.041 52.037 -0.062 0.000 0.864 151 A CB -0.645 18.317 19.000 -0.063 0.000 0.902 151 A HN 1.818 nan 8.150 nan 0.000 0.499 152 G N -0.533 108.179 108.800 -0.146 0.000 2.143 152 G HA2 -0.301 3.706 3.960 0.078 0.000 0.248 152 G HA3 -0.301 3.706 3.960 0.078 0.000 0.248 152 G C 0.532 175.336 174.900 -0.160 0.000 0.991 152 G CA 0.587 45.580 45.100 -0.178 0.000 0.689 152 G HN 0.583 nan 8.290 nan 0.000 0.522 153 Q N -0.905 118.803 119.800 -0.153 0.000 2.392 153 Q HA 0.389 4.776 4.340 0.078 0.000 0.203 153 Q C 1.150 177.068 176.000 -0.136 0.000 0.917 153 Q CA 0.938 56.663 55.803 -0.129 0.000 0.939 153 Q CB 0.985 29.652 28.738 -0.118 0.000 1.063 153 Q HN 1.085 nan 8.270 nan 0.000 0.516 154 V N -3.208 116.604 119.914 -0.170 0.000 2.914 154 V HA 0.372 4.539 4.120 0.078 0.000 0.314 154 V C -0.361 175.646 176.094 -0.145 0.000 1.084 154 V CA -0.808 61.413 62.300 -0.130 0.000 0.963 154 V CB 2.280 34.048 31.823 -0.092 0.000 1.025 154 V HN -0.129 nan 8.190 nan 0.000 0.432 155 D N 2.042 122.406 120.400 -0.060 0.000 2.355 155 D HA 0.526 5.213 4.640 0.078 0.000 0.206 155 D C 0.582 176.892 176.300 0.017 0.000 1.010 155 D CA 1.513 55.482 54.000 -0.051 0.000 0.875 155 D CB 1.499 42.285 40.800 -0.024 0.000 0.966 155 D HN 1.078 nan 8.370 nan 0.000 0.512 156 A N -0.030 122.856 122.820 0.110 0.000 2.597 156 A HA 0.470 4.837 4.320 0.078 0.000 0.292 156 A C -2.276 175.524 177.584 0.359 0.000 1.057 156 A CA -0.661 51.517 52.037 0.236 0.000 0.674 156 A CB 1.378 20.464 19.000 0.144 0.000 1.278 156 A HN 0.032 nan 8.150 nan 0.000 0.416 157 W N 1.534 122.929 121.300 0.158 0.000 2.756 157 W HA 0.682 5.401 4.660 0.098 0.000 0.333 157 W C -0.540 175.983 176.519 0.008 0.000 1.025 157 W CA -0.791 56.603 57.345 0.082 0.000 1.246 157 W CB 1.407 30.886 29.460 0.032 0.000 1.358 157 W HN 1.268 nan 8.180 nan 0.000 0.444 158 A N 6.388 129.339 122.820 0.219 0.000 2.276 158 A HA 0.749 5.116 4.320 0.078 0.000 0.300 158 A C -1.267 176.140 177.584 -0.295 0.000 1.235 158 A CA -0.070 51.942 52.037 -0.043 0.000 0.867 158 A CB 0.472 19.476 19.000 0.007 0.000 1.137 158 A HN 0.607 nan 8.150 nan 0.000 0.527 159 I N 1.171 121.420 120.570 -0.535 0.000 3.021 159 I HA 0.696 4.913 4.170 0.078 0.000 0.305 159 I C -1.585 174.229 176.117 -0.504 0.000 1.434 159 I CA -1.022 59.683 61.300 -0.991 0.000 0.969 159 I CB 1.619 38.444 38.000 -1.959 0.000 1.328 159 I HN 0.860 nan 8.210 nan 0.000 0.486 160 W N 2.179 123.405 121.300 -0.123 0.000 2.703 160 W HA 0.712 5.400 4.660 0.047 0.000 0.359 160 W C -0.505 176.090 176.519 0.127 0.000 1.168 160 W CA -0.769 56.583 57.345 0.011 0.000 1.177 160 W CB -0.264 29.224 29.460 0.047 0.000 1.434 160 W HN 0.321 nan 8.180 nan 0.000 0.618 161 D N 2.327 122.973 120.400 0.409 0.000 2.443 161 D HA 0.025 4.712 4.640 0.078 0.000 0.239 161 D C -0.936 175.528 176.300 0.274 0.000 1.136 161 D CA -1.271 52.911 54.000 0.303 0.000 0.879 161 D CB 1.213 42.199 40.800 0.310 0.000 1.195 161 D HN 0.207 nan 8.370 nan 0.000 0.443 162 P HA -0.030 nan 4.420 nan 0.000 0.240 162 P C 1.122 178.322 177.300 -0.168 0.000 1.190 162 P CA 0.481 63.497 63.100 -0.140 0.000 0.781 162 P CB 0.177 31.707 31.700 -0.285 0.000 0.931 163 W N -0.116 121.128 121.300 -0.094 0.000 2.333 163 W HA -0.214 4.485 4.660 0.066 0.000 0.316 163 W C 2.641 179.057 176.519 -0.172 0.000 1.215 163 W CA 0.804 58.033 57.345 -0.195 0.000 1.278 163 W CB -2.033 27.143 29.460 -0.473 0.000 1.154 163 W HN -0.043 nan 8.180 nan 0.000 0.486 164 Y N 1.786 122.040 120.300 -0.076 0.000 2.029 164 Y HA -0.411 4.195 4.550 0.094 0.000 0.269 164 Y C 2.392 178.290 175.900 -0.003 0.000 1.201 164 Y CA 2.233 60.280 58.100 -0.088 0.000 1.115 164 Y CB -1.202 37.205 38.460 -0.088 0.000 0.945 164 Y HN -0.138 nan 8.280 nan 0.000 0.497 165 S N 0.671 116.205 115.700 -0.276 0.000 2.368 165 S HA -0.084 4.433 4.470 0.078 0.000 0.224 165 S C 2.336 176.837 174.600 -0.165 0.000 1.029 165 S CA 0.991 58.988 58.200 -0.338 0.000 0.988 165 S CB -0.968 62.100 63.200 -0.220 0.000 0.838 165 S HN 0.697 nan 8.310 nan 0.000 0.462 166 A N 1.644 124.404 122.820 -0.101 0.000 1.851 166 A HA -0.095 4.272 4.320 0.078 0.000 0.216 166 A C 2.081 179.665 177.584 0.001 0.000 1.195 166 A CA 1.520 53.524 52.037 -0.056 0.000 0.622 166 A CB -0.857 18.101 19.000 -0.070 0.000 0.831 166 A HN 0.382 nan 8.150 nan 0.000 0.444 167 L N 0.143 121.390 121.223 0.040 0.000 2.093 167 L HA -0.109 4.278 4.340 0.078 0.000 0.208 167 L C 2.954 179.861 176.870 0.062 0.000 1.085 167 L CA 2.282 57.160 54.840 0.064 0.000 0.755 167 L CB -0.863 41.219 42.059 0.038 0.000 0.904 167 L HN 0.680 nan 8.230 nan 0.000 0.435 168 T N -3.512 111.062 114.554 0.033 0.000 2.857 168 T HA -0.112 4.285 4.350 0.078 0.000 0.266 168 T C 1.926 176.633 174.700 0.011 0.000 1.048 168 T CA 0.833 62.957 62.100 0.039 0.000 1.139 168 T CB -0.504 68.383 68.868 0.032 0.000 0.874 168 T HN 0.209 nan 8.240 nan 0.000 0.455 169 L N 1.986 123.193 121.223 -0.026 0.000 2.141 169 L HA -0.001 4.385 4.340 0.078 0.000 0.209 169 L C 2.413 179.287 176.870 0.005 0.000 1.094 169 L CA 1.794 56.622 54.840 -0.020 0.000 0.763 169 L CB -0.644 41.387 42.059 -0.046 0.000 0.908 169 L HN 0.477 nan 8.230 nan 0.000 0.437 170 D N -0.893 119.520 120.400 0.021 0.000 2.339 170 D HA 0.048 4.735 4.640 0.078 0.000 0.217 170 D C 1.404 177.737 176.300 0.054 0.000 1.050 170 D CA 0.757 54.778 54.000 0.035 0.000 0.856 170 D CB 0.357 41.182 40.800 0.040 0.000 0.922 170 D HN 0.262 nan 8.370 nan 0.000 0.518 171 G N -0.352 108.485 108.800 0.062 0.000 2.199 171 G HA2 -0.356 3.651 3.960 0.078 0.000 0.254 171 G HA3 -0.356 3.651 3.960 0.078 0.000 0.254 171 G C 1.365 176.333 174.900 0.114 0.000 0.982 171 G CA 0.457 45.603 45.100 0.077 0.000 0.632 171 G HN 0.331 nan 8.290 nan 0.000 0.529 172 S N -0.076 115.710 115.700 0.142 0.000 2.402 172 S HA 0.418 4.935 4.470 0.078 0.000 0.229 172 S C 1.233 176.030 174.600 0.329 0.000 1.021 172 S CA 1.702 60.042 58.200 0.233 0.000 0.974 172 S CB 0.039 63.386 63.200 0.246 0.000 0.800 172 S HN 1.819 nan 8.310 nan 0.000 0.484 173 A N 0.630 123.597 122.820 0.245 0.000 2.454 173 A HA 0.761 5.127 4.320 0.078 0.000 0.302 173 A C -0.467 177.232 177.584 0.190 0.000 1.079 173 A CA -0.756 51.447 52.037 0.278 0.000 0.731 173 A CB 1.257 20.381 19.000 0.207 0.000 1.299 173 A HN 0.228 nan 8.150 nan 0.000 0.413 174 R N 0.286 120.900 120.500 0.190 0.000 2.532 174 R HA 0.482 4.869 4.340 0.078 0.000 0.295 174 R C -0.892 175.491 176.300 0.138 0.000 0.968 174 R CA -0.841 55.344 56.100 0.143 0.000 0.916 174 R CB 1.577 31.942 30.300 0.108 0.000 1.124 174 R HN 0.663 nan 8.270 nan 0.000 0.463 175 L N 3.634 124.931 121.223 0.123 0.000 2.410 175 L HA 0.045 4.432 4.340 0.078 0.000 0.273 175 L C 0.406 177.293 176.870 0.029 0.000 1.144 175 L CA 0.412 55.286 54.840 0.057 0.000 0.863 175 L CB 0.749 42.842 42.059 0.056 0.000 1.140 175 L HN 0.680 nan 8.230 nan 0.000 0.463 176 L N 5.151 126.379 121.223 0.007 0.000 2.298 176 L HA 0.569 4.956 4.340 0.078 0.000 0.209 176 L C 0.450 177.307 176.870 -0.021 0.000 1.084 176 L CA 1.133 55.977 54.840 0.007 0.000 0.816 176 L CB -0.117 41.954 42.059 0.020 0.000 0.967 176 L HN 0.826 nan 8.230 nan 0.000 0.460 177 A N -0.961 121.823 122.820 -0.060 0.000 2.583 177 A HA 0.530 4.896 4.320 0.078 0.000 0.298 177 A C -1.142 176.363 177.584 -0.131 0.000 1.055 177 A CA -0.451 51.543 52.037 -0.071 0.000 0.714 177 A CB 0.420 19.392 19.000 -0.046 0.000 1.277 177 A HN 0.237 nan 8.150 nan 0.000 0.406 178 N N 0.261 118.879 118.700 -0.137 0.000 2.879 178 N HA 0.632 5.419 4.740 0.078 0.000 0.329 178 N C 0.820 176.271 175.510 -0.097 0.000 1.337 178 N CA -0.072 52.867 53.050 -0.185 0.000 0.844 178 N CB 0.394 38.736 38.487 -0.242 0.000 1.236 178 N HN 0.875 nan 8.380 nan 0.000 0.601 179 G N -1.564 107.191 108.800 -0.075 0.000 3.314 179 G HA2 0.061 4.068 3.960 0.078 0.000 0.238 179 G HA3 0.061 4.068 3.960 0.078 0.000 0.238 179 G C -0.261 174.637 174.900 -0.004 0.000 1.184 179 G CA -0.278 44.809 45.100 -0.023 0.000 0.806 179 G HN 0.575 nan 8.290 nan 0.000 0.536 180 E N 0.001 120.195 120.200 -0.012 0.000 2.384 180 E HA 0.392 4.788 4.350 0.078 0.000 0.266 180 E C 1.200 177.805 176.600 0.009 0.000 1.012 180 E CA 0.539 56.942 56.400 0.004 0.000 0.901 180 E CB 0.781 30.482 29.700 0.002 0.000 0.967 180 E HN 0.223 nan 8.360 nan 0.000 0.435 181 G N 2.791 111.603 108.800 0.019 0.000 2.143 181 G HA2 -0.274 3.733 3.960 0.078 0.000 0.249 181 G HA3 -0.274 3.733 3.960 0.078 0.000 0.249 181 G C 0.546 175.460 174.900 0.023 0.000 0.981 181 G CA 0.237 45.349 45.100 0.020 0.000 0.665 181 G HN 0.511 nan 8.290 nan 0.000 0.528 182 L N 0.034 121.274 121.223 0.029 0.000 2.616 182 L HA 0.463 4.850 4.340 0.078 0.000 0.229 182 L C 1.962 178.860 176.870 0.046 0.000 1.110 182 L CA 0.381 55.243 54.840 0.036 0.000 0.884 182 L CB 0.100 42.183 42.059 0.040 0.000 1.115 182 L HN 0.918 nan 8.230 nan 0.000 0.481 183 G N 1.811 110.640 108.800 0.047 0.000 2.314 183 G HA2 -0.271 3.736 3.960 0.078 0.000 0.292 183 G HA3 -0.271 3.736 3.960 0.078 0.000 0.292 183 G C 0.065 175.008 174.900 0.070 0.000 1.059 183 G CA -0.193 44.940 45.100 0.055 0.000 0.982 183 G HN 0.230 nan 8.290 nan 0.000 0.505 184 L N -0.014 121.255 121.223 0.076 0.000 2.490 184 L HA 0.178 4.565 4.340 0.078 0.000 0.274 184 L C 2.183 179.125 176.870 0.120 0.000 1.201 184 L CA 0.243 55.138 54.840 0.091 0.000 0.869 184 L CB 0.289 42.395 42.059 0.077 0.000 1.123 184 L HN 0.287 nan 8.230 nan 0.000 0.484 185 T N 1.638 116.273 114.554 0.134 0.000 2.652 185 T HA 0.030 4.427 4.350 0.078 0.000 0.267 185 T C 1.005 175.876 174.700 0.285 0.000 1.039 185 T CA 1.166 63.376 62.100 0.183 0.000 1.153 185 T CB -0.142 68.840 68.868 0.189 0.000 0.863 185 T HN 1.035 nan 8.240 nan 0.000 0.428 186 G N -0.153 108.724 108.800 0.130 0.000 2.358 186 G HA2 0.349 4.356 3.960 0.078 0.000 0.198 186 G HA3 0.349 4.356 3.960 0.078 0.000 0.198 186 G C -0.189 174.620 174.900 -0.150 0.000 1.220 186 G CA -0.313 44.786 45.100 -0.002 0.000 1.187 186 G HN 0.821 nan 8.290 nan 0.000 0.544 187 G N -1.597 106.998 108.800 -0.341 0.000 2.949 187 G HA2 0.870 4.876 3.960 0.078 0.000 0.285 187 G HA3 0.870 4.876 3.960 0.078 0.000 0.285 187 G C -1.648 172.893 174.900 -0.599 0.000 1.395 187 G CA -0.669 44.222 45.100 -0.349 0.000 0.901 187 G HN 0.898 nan 8.290 nan 0.000 0.519 188 F N -1.544 118.485 119.950 0.132 0.000 2.613 188 F HA 0.648 5.225 4.527 0.082 0.000 0.314 188 F C -0.968 174.897 175.800 0.108 0.000 1.075 188 F CA -0.774 57.371 58.000 0.242 0.000 0.945 188 F CB 2.337 41.534 39.000 0.328 0.000 1.310 188 F HN 0.256 nan 8.300 nan 0.000 0.467 189 F N 3.259 123.385 119.950 0.293 0.000 2.415 189 F HA 0.550 5.125 4.527 0.080 0.000 0.348 189 F C -0.573 175.289 175.800 0.102 0.000 1.119 189 F CA -0.701 57.388 58.000 0.147 0.000 1.069 189 F CB 0.998 40.067 39.000 0.115 0.000 1.124 189 F HN -0.055 nan 8.300 nan 0.000 0.472 190 L N 2.389 123.628 121.223 0.027 0.000 2.334 190 L HA 0.592 4.979 4.340 0.078 0.000 0.272 190 L C 0.021 176.850 176.870 -0.068 0.000 1.020 190 L CA -0.529 54.260 54.840 -0.085 0.000 0.812 190 L CB 1.373 43.295 42.059 -0.228 0.000 1.264 190 L HN 0.563 nan 8.230 nan 0.000 0.439 191 S N 0.262 115.902 115.700 -0.100 0.000 2.595 191 S HA 0.606 5.123 4.470 0.078 0.000 0.281 191 S C -0.385 174.146 174.600 -0.115 0.000 1.117 191 S CA -0.418 57.720 58.200 -0.104 0.000 0.873 191 S CB 1.731 64.862 63.200 -0.114 0.000 1.108 191 S HN 0.748 nan 8.310 nan 0.000 0.477 192 S N 2.320 117.968 115.700 -0.087 0.000 2.572 192 S HA 0.273 4.790 4.470 0.078 0.000 0.279 192 S C 1.192 175.761 174.600 -0.052 0.000 1.341 192 S CA -0.275 57.891 58.200 -0.057 0.000 1.043 192 S CB 0.774 63.958 63.200 -0.026 0.000 0.887 192 S HN 0.876 nan 8.310 nan 0.000 0.516 193 R N 1.878 122.347 120.500 -0.051 0.000 2.083 193 R HA -0.128 4.258 4.340 0.078 0.000 0.237 193 R C 2.493 178.770 176.300 -0.037 0.000 1.137 193 R CA 1.876 57.943 56.100 -0.055 0.000 0.951 193 R CB -0.262 30.023 30.300 -0.025 0.000 0.851 193 R HN 0.814 nan 8.270 nan 0.000 0.434 194 R N -1.198 119.307 120.500 0.007 0.000 2.073 194 R HA -0.190 4.197 4.340 0.078 0.000 0.234 194 R C 2.254 178.586 176.300 0.053 0.000 1.134 194 R CA 1.839 57.950 56.100 0.020 0.000 0.952 194 R CB -0.568 29.756 30.300 0.040 0.000 0.850 194 R HN 0.310 nan 8.270 nan 0.000 0.433 195 Y N 0.913 121.216 120.300 0.005 0.000 2.181 195 Y HA -0.189 4.408 4.550 0.079 0.000 0.288 195 Y C 2.326 178.264 175.900 0.065 0.000 1.146 195 Y CA 1.517 59.694 58.100 0.128 0.000 1.164 195 Y CB -0.182 38.339 38.460 0.102 0.000 0.982 195 Y HN 0.079 nan 8.280 nan 0.000 0.515 196 A N -1.428 121.393 122.820 0.001 0.000 1.970 196 A HA -0.090 4.277 4.320 0.078 0.000 0.216 196 A C 2.189 179.614 177.584 -0.266 0.000 1.170 196 A CA 1.823 53.660 52.037 -0.333 0.000 0.645 196 A CB -1.074 17.422 19.000 -0.839 0.000 0.816 196 A HN 0.447 nan 8.150 nan 0.000 0.447 197 T N 0.478 114.937 114.554 -0.158 0.000 2.674 197 T HA -0.048 4.349 4.350 0.078 0.000 0.265 197 T C 2.267 176.893 174.700 -0.123 0.000 1.039 197 T CA 1.714 63.791 62.100 -0.038 0.000 1.150 197 T CB -0.491 68.359 68.868 -0.030 0.000 0.864 197 T HN 0.567 nan 8.240 nan 0.000 0.427 198 A N 0.105 122.751 122.820 -0.290 0.000 1.972 198 A HA -0.046 4.320 4.320 0.078 0.000 0.219 198 A C 1.161 178.236 177.584 -0.849 0.000 1.169 198 A CA 0.951 52.568 52.037 -0.701 0.000 0.635 198 A CB -0.614 17.790 19.000 -0.993 0.000 0.810 198 A HN 0.757 nan 8.150 nan 0.000 0.446 199 W N -1.268 119.938 121.300 -0.158 0.000 1.433 199 W HA 0.437 5.143 4.660 0.077 0.000 0.307 199 W C 1.515 178.069 176.519 0.059 0.000 0.846 199 W CA -0.388 56.882 57.345 -0.125 0.000 2.535 199 W CB 0.027 29.253 29.460 -0.389 0.000 1.570 199 W HN 0.248 nan 8.180 nan 0.000 0.544 200 G N 2.005 110.980 108.800 0.291 0.000 2.514 200 G HA2 -0.255 3.752 3.960 0.078 0.000 0.217 200 G HA3 -0.255 3.752 3.960 0.078 0.000 0.217 200 G C -0.637 174.547 174.900 0.473 0.000 1.198 200 G CA 1.376 46.777 45.100 0.501 0.000 0.780 200 G HN 0.072 nan 8.290 nan 0.000 0.565 201 P HA -0.088 nan 4.420 nan 0.000 0.218 201 P C 1.533 179.019 177.300 0.311 0.000 1.148 201 P CA 0.712 63.988 63.100 0.293 0.000 0.822 201 P CB -0.108 31.740 31.700 0.247 0.000 0.784 202 F N -0.219 119.851 119.950 0.199 0.000 2.163 202 F HA -0.124 4.451 4.527 0.080 0.000 0.297 202 F C 1.850 177.686 175.800 0.059 0.000 1.094 202 F CA 1.144 59.205 58.000 0.101 0.000 1.290 202 F CB -0.836 38.147 39.000 -0.028 0.000 1.017 202 F HN -0.319 nan 8.300 nan 0.000 0.483 203 V N 0.779 120.697 119.914 0.007 0.000 2.407 203 V HA -0.319 3.847 4.120 0.078 0.000 0.248 203 V C 2.471 178.567 176.094 0.003 0.000 1.055 203 V CA 2.267 64.516 62.300 -0.085 0.000 1.049 203 V CB -0.847 30.984 31.823 0.013 0.000 0.662 203 V HN 0.492 nan 8.190 nan 0.000 0.455 204 Q N -0.565 119.343 119.800 0.181 0.000 2.124 204 Q HA -0.286 4.101 4.340 0.078 0.000 0.202 204 Q C 2.302 178.348 176.000 0.076 0.000 0.977 204 Q CA 1.942 57.845 55.803 0.167 0.000 0.850 204 Q CB -0.026 28.826 28.738 0.190 0.000 0.901 204 Q HN 0.671 nan 8.270 nan 0.000 0.429 205 Q N -0.875 118.973 119.800 0.079 0.000 2.123 205 Q HA -0.093 4.293 4.340 0.078 0.000 0.199 205 Q C 2.084 178.172 176.000 0.148 0.000 0.966 205 Q CA 1.295 57.193 55.803 0.158 0.000 0.845 205 Q CB 0.225 29.172 28.738 0.349 0.000 0.907 205 Q HN 0.222 nan 8.270 nan 0.000 0.439 206 V N 0.764 120.616 119.914 -0.103 0.000 2.252 206 V HA -0.364 3.803 4.120 0.078 0.000 0.249 206 V C 2.228 178.247 176.094 -0.125 0.000 1.056 206 V CA 1.778 63.953 62.300 -0.207 0.000 1.022 206 V CB -0.576 30.906 31.823 -0.570 0.000 0.641 206 V HN 0.481 nan 8.190 nan 0.000 0.445 207 M N 0.310 119.821 119.600 -0.148 0.000 2.082 207 M HA -0.162 4.364 4.480 0.078 0.000 0.258 207 M C 2.395 178.641 176.300 -0.089 0.000 1.069 207 M CA 2.345 57.543 55.300 -0.170 0.000 1.102 207 M CB -2.022 30.525 32.600 -0.088 0.000 1.336 207 M HN 0.477 nan 8.290 nan 0.000 0.404 208 G N 0.374 109.163 108.800 -0.020 0.000 2.476 208 G HA2 -0.248 3.759 3.960 0.078 0.000 0.218 208 G HA3 -0.248 3.759 3.960 0.078 0.000 0.218 208 G C 1.520 176.416 174.900 -0.006 0.000 1.164 208 G CA 1.872 46.971 45.100 -0.001 0.000 0.768 208 G HN 0.478 nan 8.290 nan 0.000 0.560 209 T N 1.390 115.953 114.554 0.015 0.000 2.737 209 T HA 0.004 4.401 4.350 0.078 0.000 0.265 209 T C 2.436 177.150 174.700 0.023 0.000 1.038 209 T CA 0.950 63.069 62.100 0.031 0.000 1.144 209 T CB -0.229 68.694 68.868 0.092 0.000 0.866 209 T HN 0.161 nan 8.240 nan 0.000 0.434 210 L N 1.627 122.845 121.223 -0.009 0.000 2.131 210 L HA -0.113 4.274 4.340 0.078 0.000 0.210 210 L C 2.799 179.644 176.870 -0.042 0.000 1.092 210 L CA 0.910 55.738 54.840 -0.021 0.000 0.759 210 L CB -0.746 41.235 42.059 -0.129 0.000 0.903 210 L HN 0.330 nan 8.230 nan 0.000 0.435 211 N N 1.179 119.839 118.700 -0.067 0.000 2.069 211 N HA -0.266 4.521 4.740 0.078 0.000 0.191 211 N C 1.914 177.408 175.510 -0.026 0.000 1.031 211 N CA 2.176 55.195 53.050 -0.052 0.000 0.852 211 N CB -0.045 38.416 38.487 -0.044 0.000 1.018 211 N HN 0.601 nan 8.380 nan 0.000 0.423 212 Q N -0.285 119.507 119.800 -0.013 0.000 2.224 212 Q HA 0.070 4.457 4.340 0.078 0.000 0.203 212 Q C 2.055 178.057 176.000 0.003 0.000 0.970 212 Q CA 1.458 57.258 55.803 -0.006 0.000 0.865 212 Q CB -0.285 28.450 28.738 -0.006 0.000 0.922 212 Q HN 0.311 nan 8.270 nan 0.000 0.445 213 A N 1.794 124.622 122.820 0.014 0.000 1.902 213 A HA -0.269 4.098 4.320 0.078 0.000 0.217 213 A C 1.770 179.361 177.584 0.011 0.000 1.181 213 A CA 1.757 53.808 52.037 0.023 0.000 0.623 213 A CB -0.907 18.114 19.000 0.035 0.000 0.818 213 A HN 0.559 nan 8.150 nan 0.000 0.443 214 D N -0.737 119.664 120.400 0.002 0.000 2.149 214 D HA -0.072 4.615 4.640 0.078 0.000 0.198 214 D C 1.913 178.206 176.300 -0.011 0.000 0.990 214 D CA 1.535 55.530 54.000 -0.008 0.000 0.839 214 D CB -0.350 40.436 40.800 -0.024 0.000 0.948 214 D HN 0.347 nan 8.370 nan 0.000 0.460 215 G N 0.035 108.828 108.800 -0.011 0.000 2.462 215 G HA2 -0.214 3.793 3.960 0.078 0.000 0.220 215 G HA3 -0.214 3.793 3.960 0.078 0.000 0.220 215 G C 1.592 176.487 174.900 -0.008 0.000 1.121 215 G CA 0.446 45.539 45.100 -0.011 0.000 0.758 215 G HN 0.344 nan 8.290 nan 0.000 0.559 216 L N -0.109 121.113 121.223 -0.001 0.000 2.275 216 L HA 0.054 4.441 4.340 0.078 0.000 0.215 216 L C 2.744 179.613 176.870 -0.000 0.000 1.119 216 L CA 0.134 54.976 54.840 0.003 0.000 0.790 216 L CB -0.273 41.803 42.059 0.029 0.000 0.919 216 L HN 0.204 nan 8.230 nan 0.000 0.443 217 L N -0.485 120.736 121.223 -0.005 0.000 2.079 217 L HA -0.249 4.137 4.340 0.078 0.000 0.210 217 L C 2.312 179.173 176.870 -0.015 0.000 1.081 217 L CA 1.519 56.352 54.840 -0.011 0.000 0.752 217 L CB -0.266 41.785 42.059 -0.013 0.000 0.896 217 L HN 0.320 nan 8.230 nan 0.000 0.433 218 E N -0.663 119.529 120.200 -0.014 0.000 2.175 218 E HA -0.067 4.330 4.350 0.078 0.000 0.195 218 E C 2.159 178.750 176.600 -0.015 0.000 0.934 218 E CA 0.056 56.447 56.400 -0.015 0.000 0.870 218 E CB 0.224 29.916 29.700 -0.013 0.000 0.838 218 E HN 0.384 nan 8.360 nan 0.000 0.474 219 R N 0.411 120.902 120.500 -0.015 0.000 2.235 219 R HA -0.030 4.357 4.340 0.078 0.000 0.213 219 R C 0.213 176.501 176.300 -0.021 0.000 1.059 219 R CA 1.282 57.371 56.100 -0.017 0.000 0.997 219 R CB 0.063 30.352 30.300 -0.018 0.000 0.884 219 R HN -0.074 nan 8.270 nan 0.000 0.462 220 D N 0.497 120.886 120.400 -0.019 0.000 2.938 220 D HA 0.190 4.877 4.640 0.078 0.000 0.369 220 D C 0.718 177.009 176.300 -0.014 0.000 1.301 220 D CA -0.441 53.546 54.000 -0.021 0.000 0.805 220 D CB 0.359 41.143 40.800 -0.026 0.000 1.161 220 D HN 0.053 nan 8.370 nan 0.000 0.474 221 R N 0.360 120.850 120.500 -0.018 0.000 2.143 221 R HA -0.255 4.132 4.340 0.078 0.000 0.239 221 R C 1.751 178.038 176.300 -0.020 0.000 1.126 221 R CA 2.169 58.257 56.100 -0.020 0.000 0.927 221 R CB -0.060 30.226 30.300 -0.023 0.000 0.860 221 R HN 0.321 nan 8.270 nan 0.000 0.433 222 A N -0.517 122.291 122.820 -0.020 0.000 1.929 222 A HA -0.013 4.354 4.320 0.078 0.000 0.216 222 A C 2.266 179.841 177.584 -0.015 0.000 1.176 222 A CA 1.538 53.563 52.037 -0.020 0.000 0.628 222 A CB -0.759 18.229 19.000 -0.020 0.000 0.816 222 A HN 0.593 nan 8.150 nan 0.000 0.444 223 G N -0.857 107.937 108.800 -0.011 0.000 2.403 223 G HA2 -0.070 3.937 3.960 0.078 0.000 0.216 223 G HA3 -0.070 3.937 3.960 0.078 0.000 0.216 223 G C 1.769 176.682 174.900 0.021 0.000 1.154 223 G CA 1.191 46.293 45.100 0.002 0.000 0.784 223 G HN 0.465 nan 8.290 nan 0.000 0.538 224 S N 0.517 116.225 115.700 0.015 0.000 2.368 224 S HA -0.042 4.475 4.470 0.078 0.000 0.225 224 S C 2.277 176.869 174.600 -0.014 0.000 1.030 224 S CA 0.823 59.030 58.200 0.012 0.000 0.999 224 S CB -0.206 62.994 63.200 -0.001 0.000 0.844 224 S HN 0.386 nan 8.310 nan 0.000 0.459 225 I N 1.713 122.269 120.570 -0.022 0.000 2.127 225 I HA -0.244 3.973 4.170 0.078 0.000 0.241 225 I C 2.421 178.518 176.117 -0.033 0.000 1.075 225 I CA 1.150 62.429 61.300 -0.035 0.000 1.334 225 I CB -0.374 37.603 38.000 -0.038 0.000 1.040 225 I HN 0.185 nan 8.210 nan 0.000 0.405 226 K N 0.518 120.904 120.400 -0.024 0.000 1.987 226 K HA -0.182 4.184 4.320 0.078 0.000 0.216 226 K C 2.123 178.707 176.600 -0.027 0.000 1.051 226 K CA 2.284 58.558 56.287 -0.022 0.000 0.942 226 K CB -1.158 31.334 32.500 -0.013 0.000 0.722 226 K HN 0.335 nan 8.250 nan 0.000 0.444 227 T N 3.109 117.651 114.554 -0.019 0.000 2.635 227 T HA -0.145 4.252 4.350 0.078 0.000 0.267 227 T C 2.167 176.828 174.700 -0.065 0.000 1.040 227 T CA 1.466 63.541 62.100 -0.041 0.000 1.156 227 T CB -0.444 68.396 68.868 -0.046 0.000 0.863 227 T HN 0.124 nan 8.240 nan 0.000 0.430 228 L N 0.896 122.080 121.223 -0.064 0.000 1.990 228 L HA -0.194 4.193 4.340 0.078 0.000 0.213 228 L C 3.151 179.982 176.870 -0.066 0.000 1.072 228 L CA 1.551 56.350 54.840 -0.069 0.000 0.755 228 L CB -1.026 40.995 42.059 -0.063 0.000 0.889 228 L HN 0.277 nan 8.230 nan 0.000 0.432 229 A N 0.125 122.910 122.820 -0.059 0.000 1.869 229 A HA -0.365 4.002 4.320 0.078 0.000 0.218 229 A C 2.222 179.775 177.584 -0.053 0.000 1.203 229 A CA 2.431 54.434 52.037 -0.057 0.000 0.638 229 A CB -0.870 18.101 19.000 -0.048 0.000 0.831 229 A HN 0.507 nan 8.150 nan 0.000 0.450 230 Q N -0.325 119.448 119.800 -0.046 0.000 2.045 230 Q HA -0.155 4.232 4.340 0.078 0.000 0.206 230 Q C 1.835 177.807 176.000 -0.047 0.000 0.991 230 Q CA 2.737 58.515 55.803 -0.042 0.000 0.851 230 Q CB -0.633 28.083 28.738 -0.037 0.000 0.911 230 Q HN 0.328 nan 8.270 nan 0.000 0.418 231 V N 0.519 120.399 119.914 -0.058 0.000 2.323 231 V HA -0.230 3.937 4.120 0.078 0.000 0.244 231 V C 2.480 178.544 176.094 -0.050 0.000 1.041 231 V CA 1.855 64.121 62.300 -0.058 0.000 1.025 231 V CB -0.799 30.976 31.823 -0.080 0.000 0.656 231 V HN 0.674 nan 8.190 nan 0.000 0.451 232 S N -0.027 115.636 115.700 -0.062 0.000 2.383 232 S HA 0.065 4.582 4.470 0.078 0.000 0.227 232 S C 1.819 176.374 174.600 -0.076 0.000 1.026 232 S CA 1.443 59.597 58.200 -0.076 0.000 0.981 232 S CB 0.046 63.183 63.200 -0.105 0.000 0.818 232 S HN 1.213 nan 8.310 nan 0.000 0.472 233 G N 0.624 109.385 108.800 -0.065 0.000 2.213 233 G HA2 -0.186 3.820 3.960 0.078 0.000 0.226 233 G HA3 -0.186 3.820 3.960 0.078 0.000 0.226 233 G C -0.021 174.841 174.900 -0.064 0.000 0.992 233 G CA 0.019 45.085 45.100 -0.056 0.000 0.632 233 G HN 0.532 nan 8.290 nan 0.000 0.511 234 L N 2.875 124.047 121.223 -0.085 0.000 2.452 234 L HA 0.417 4.804 4.340 0.078 0.000 0.267 234 L C -1.283 175.546 176.870 -0.069 0.000 1.188 234 L CA -1.860 52.926 54.840 -0.090 0.000 0.821 234 L CB 0.280 42.265 42.059 -0.123 0.000 1.102 234 L HN -0.006 nan 8.230 nan 0.000 0.470 235 P HA 0.114 nan 4.420 nan 0.000 0.272 235 P C -2.308 174.958 177.300 -0.057 0.000 1.223 235 P CA -1.477 61.593 63.100 -0.050 0.000 0.784 235 P CB 0.210 31.885 31.700 -0.042 0.000 0.923 236 P HA -0.180 nan 4.420 nan 0.000 0.218 236 P C 1.453 178.718 177.300 -0.058 0.000 1.148 236 P CA 1.985 65.054 63.100 -0.051 0.000 0.822 236 P CB -0.372 31.304 31.700 -0.040 0.000 0.784 237 A N -0.767 122.020 122.820 -0.055 0.000 1.972 237 A HA -0.157 4.210 4.320 0.078 0.000 0.219 237 A C 2.276 179.812 177.584 -0.081 0.000 1.169 237 A CA 1.785 53.786 52.037 -0.060 0.000 0.635 237 A CB -1.594 17.377 19.000 -0.048 0.000 0.810 237 A HN 0.070 nan 8.150 nan 0.000 0.446 238 V N -0.767 119.096 119.914 -0.085 0.000 2.407 238 V HA -0.154 4.013 4.120 0.078 0.000 0.245 238 V C 2.530 178.550 176.094 -0.123 0.000 1.041 238 V CA 1.617 63.852 62.300 -0.108 0.000 1.040 238 V CB -0.501 31.262 31.823 -0.101 0.000 0.671 238 V HN 0.352 nan 8.190 nan 0.000 0.455 239 V N 0.119 119.971 119.914 -0.104 0.000 2.343 239 V HA -0.236 3.931 4.120 0.078 0.000 0.247 239 V C 2.656 178.685 176.094 -0.108 0.000 1.051 239 V CA 2.154 64.395 62.300 -0.098 0.000 1.036 239 V CB -0.571 31.205 31.823 -0.079 0.000 0.654 239 V HN 0.588 nan 8.190 nan 0.000 0.451 240 E N 0.694 120.832 120.200 -0.103 0.000 2.077 240 E HA -0.272 4.125 4.350 0.078 0.000 0.193 240 E C 2.368 178.866 176.600 -0.170 0.000 0.989 240 E CA 1.630 57.964 56.400 -0.110 0.000 0.800 240 E CB -0.106 29.544 29.700 -0.084 0.000 0.746 240 E HN 0.445 nan 8.360 nan 0.000 0.452 241 R N 0.191 120.568 120.500 -0.205 0.000 2.096 241 R HA -0.094 4.293 4.340 0.078 0.000 0.235 241 R C 2.524 178.454 176.300 -0.616 0.000 1.127 241 R CA 2.128 58.021 56.100 -0.345 0.000 0.968 241 R CB -0.846 29.297 30.300 -0.260 0.000 0.861 241 R HN 0.339 nan 8.270 nan 0.000 0.440 242 T N -1.515 112.827 114.554 -0.353 0.000 2.867 242 T HA -0.076 4.321 4.350 0.078 0.000 0.268 242 T C 1.879 176.470 174.700 -0.181 0.000 1.057 242 T CA 1.270 63.233 62.100 -0.228 0.000 1.136 242 T CB -0.259 68.571 68.868 -0.064 0.000 0.874 242 T HN 0.212 nan 8.240 nan 0.000 0.466 243 L N 0.983 122.107 121.223 -0.165 0.000 2.056 243 L HA 0.094 4.481 4.340 0.078 0.000 0.207 243 L C 3.431 180.238 176.870 -0.104 0.000 1.078 243 L CA 1.164 55.944 54.840 -0.101 0.000 0.749 243 L CB -1.058 40.955 42.059 -0.077 0.000 0.901 243 L HN 0.391 nan 8.230 nan 0.000 0.433 244 A N -0.005 122.713 122.820 -0.169 0.000 1.997 244 A HA -0.262 4.105 4.320 0.078 0.000 0.221 244 A C 1.776 179.336 177.584 -0.041 0.000 1.172 244 A CA 1.889 53.846 52.037 -0.134 0.000 0.645 244 A CB -1.081 17.810 19.000 -0.182 0.000 0.813 244 A HN 0.617 nan 8.150 nan 0.000 0.454 245 H N -1.716 117.379 119.070 0.041 0.000 2.539 245 H HA 0.215 4.819 4.556 0.081 0.000 0.267 245 H C 0.170 175.535 175.328 0.061 0.000 0.982 245 H CA -0.130 55.968 56.048 0.082 0.000 1.146 245 H CB 0.169 30.027 29.762 0.161 0.000 1.382 245 H HN 0.252 nan 8.280 nan 0.000 0.577 246 R N 2.334 122.902 120.500 0.113 0.000 2.422 246 R HA 0.207 4.594 4.340 0.078 0.000 0.307 246 R C -2.610 173.710 176.300 0.032 0.000 1.004 246 R CA -1.841 54.299 56.100 0.066 0.000 0.882 246 R CB 1.639 31.963 30.300 0.041 0.000 1.164 246 R HN 0.154 nan 8.270 nan 0.000 0.489 247 P HA 0.170 nan 4.420 nan 0.000 0.273 247 P C -2.537 174.758 177.300 -0.009 0.000 1.250 247 P CA -1.349 61.758 63.100 0.012 0.000 0.793 247 P CB -0.141 31.568 31.700 0.015 0.000 1.011 248 P HA 0.106 nan 4.420 nan 0.000 0.264 248 P C -0.464 176.794 177.300 -0.069 0.000 1.183 248 P CA 0.654 63.734 63.100 -0.034 0.000 0.763 248 P CB -0.040 31.644 31.700 -0.027 0.000 0.807 249 A N 1.666 124.429 122.820 -0.095 0.000 3.365 249 A HA 0.401 4.768 4.320 0.078 0.000 0.258 249 A C 0.106 177.580 177.584 -0.184 0.000 0.964 249 A CA -0.327 51.606 52.037 -0.173 0.000 0.988 249 A CB -0.233 18.674 19.000 -0.155 0.000 1.193 249 A HN 0.431 nan 8.150 nan 0.000 0.508 250 S N -0.039 115.563 115.700 -0.163 0.000 2.562 250 S HA 0.521 5.038 4.470 0.078 0.000 0.275 250 S C 0.297 174.799 174.600 -0.164 0.000 1.281 250 S CA -0.487 57.641 58.200 -0.121 0.000 1.045 250 S CB 1.601 64.757 63.200 -0.074 0.000 0.962 250 S HN 1.166 nan 8.310 nan 0.000 0.503 251 V N 3.894 123.730 119.914 -0.129 0.000 2.655 251 V HA 0.333 4.500 4.120 0.078 0.000 0.300 251 V C -0.136 175.928 176.094 -0.049 0.000 1.044 251 V CA 0.505 62.734 62.300 -0.118 0.000 1.095 251 V CB 0.186 31.897 31.823 -0.187 0.000 0.952 251 V HN 1.105 nan 8.190 nan 0.000 0.485 252 Q N 6.227 126.059 119.800 0.053 0.000 2.707 252 Q HA 0.630 5.017 4.340 0.078 0.000 0.307 252 Q C -2.979 173.172 176.000 0.252 0.000 0.934 252 Q CA -2.043 53.841 55.803 0.135 0.000 0.753 252 Q CB 1.478 30.308 28.738 0.153 0.000 1.478 252 Q HN 0.404 nan 8.270 nan 0.000 0.458 253 P HA 0.120 nan 4.420 nan 0.000 0.272 253 P C -0.646 176.817 177.300 0.272 0.000 1.223 253 P CA -0.365 62.866 63.100 0.218 0.000 0.784 253 P CB 0.417 32.187 31.700 0.116 0.000 0.923 254 L N 1.630 123.006 121.223 0.256 0.000 2.597 254 L HA 0.022 4.409 4.340 0.078 0.000 0.271 254 L C 1.425 178.303 176.870 0.013 0.000 1.157 254 L CA 0.804 55.743 54.840 0.164 0.000 0.928 254 L CB -1.031 41.125 42.059 0.163 0.000 1.216 254 L HN 0.413 nan 8.230 nan 0.000 0.481 255 S N 2.621 118.260 115.700 -0.103 0.000 2.600 255 S HA 0.434 4.951 4.470 0.078 0.000 0.265 255 S C 1.485 175.996 174.600 -0.149 0.000 1.325 255 S CA -0.250 57.870 58.200 -0.134 0.000 1.002 255 S CB 1.134 64.213 63.200 -0.200 0.000 0.921 255 S HN 0.695 nan 8.310 nan 0.000 0.554 256 A N 1.645 124.399 122.820 -0.110 0.000 1.884 256 A HA -0.183 4.184 4.320 0.078 0.000 0.219 256 A C 2.371 179.880 177.584 -0.125 0.000 1.197 256 A CA 1.850 53.825 52.037 -0.103 0.000 0.637 256 A CB -1.117 17.838 19.000 -0.074 0.000 0.827 256 A HN 0.873 nan 8.150 nan 0.000 0.450 257 Q N -0.558 119.156 119.800 -0.143 0.000 2.167 257 Q HA -0.085 4.302 4.340 0.078 0.000 0.202 257 Q C 2.330 178.223 176.000 -0.180 0.000 0.970 257 Q CA 1.421 57.141 55.803 -0.139 0.000 0.855 257 Q CB -0.739 27.924 28.738 -0.124 0.000 0.911 257 Q HN 0.516 nan 8.270 nan 0.000 0.438 258 V N 1.477 121.215 119.914 -0.293 0.000 2.295 258 V HA -0.253 3.914 4.120 0.078 0.000 0.246 258 V C 2.347 178.347 176.094 -0.157 0.000 1.049 258 V CA 1.456 63.554 62.300 -0.336 0.000 1.024 258 V CB -0.552 30.845 31.823 -0.710 0.000 0.648 258 V HN 0.267 nan 8.190 nan 0.000 0.447 259 I N -0.278 120.194 120.570 -0.164 0.000 2.163 259 I HA -0.327 3.890 4.170 0.078 0.000 0.243 259 I C 2.532 178.568 176.117 -0.136 0.000 1.085 259 I CA 1.895 63.093 61.300 -0.171 0.000 1.347 259 I CB -0.531 37.371 38.000 -0.162 0.000 1.044 259 I HN 0.271 nan 8.210 nan 0.000 0.408 260 K N 0.973 121.310 120.400 -0.104 0.000 2.057 260 K HA -0.133 4.234 4.320 0.078 0.000 0.207 260 K C 2.310 178.882 176.600 -0.047 0.000 1.049 260 K CA 1.476 57.720 56.287 -0.071 0.000 0.931 260 K CB -0.350 32.115 32.500 -0.060 0.000 0.714 260 K HN 0.331 nan 8.250 nan 0.000 0.440 261 A N 1.276 124.069 122.820 -0.044 0.000 1.892 261 A HA -0.303 4.064 4.320 0.078 0.000 0.218 261 A C 2.210 179.807 177.584 0.022 0.000 1.188 261 A CA 1.985 54.020 52.037 -0.004 0.000 0.631 261 A CB -0.617 18.380 19.000 -0.006 0.000 0.822 261 A HN 0.297 nan 8.150 nan 0.000 0.447 262 Q N -0.972 118.831 119.800 0.005 0.000 2.119 262 Q HA -0.196 4.191 4.340 0.078 0.000 0.201 262 Q C 2.166 178.146 176.000 -0.033 0.000 0.972 262 Q CA 2.097 57.903 55.803 0.006 0.000 0.847 262 Q CB -0.338 28.338 28.738 -0.104 0.000 0.903 262 Q HN 0.637 nan 8.270 nan 0.000 0.433 263 Q N -0.163 119.597 119.800 -0.067 0.000 2.096 263 Q HA -0.108 4.279 4.340 0.078 0.000 0.204 263 Q C 1.850 177.855 176.000 0.008 0.000 0.982 263 Q CA 2.170 57.947 55.803 -0.044 0.000 0.850 263 Q CB -0.753 27.949 28.738 -0.060 0.000 0.901 263 Q HN 0.470 nan 8.270 nan 0.000 0.422 264 A N -0.890 121.942 122.820 0.020 0.000 1.940 264 A HA -0.196 4.171 4.320 0.078 0.000 0.219 264 A C 2.281 179.922 177.584 0.096 0.000 1.176 264 A CA 2.041 54.108 52.037 0.050 0.000 0.631 264 A CB -1.024 18.000 19.000 0.040 0.000 0.814 264 A HN 0.510 nan 8.150 nan 0.000 0.446 265 T N 0.335 114.953 114.554 0.107 0.000 2.701 265 T HA 0.006 4.402 4.350 0.078 0.000 0.263 265 T C 2.287 177.111 174.700 0.207 0.000 1.040 265 T CA 1.611 63.817 62.100 0.178 0.000 1.147 265 T CB -0.617 68.332 68.868 0.134 0.000 0.865 265 T HN 0.629 nan 8.240 nan 0.000 0.426 266 A N 2.521 125.401 122.820 0.100 0.000 1.896 266 A HA -0.284 4.082 4.320 0.078 0.000 0.220 266 A C 2.085 179.769 177.584 0.167 0.000 1.206 266 A CA 2.296 54.388 52.037 0.090 0.000 0.647 266 A CB -1.010 17.997 19.000 0.013 0.000 0.828 266 A HN 0.419 nan 8.150 nan 0.000 0.455 267 D N -0.606 119.877 120.400 0.139 0.000 2.104 267 D HA -0.153 4.534 4.640 0.078 0.000 0.194 267 D C 1.860 178.277 176.300 0.195 0.000 0.994 267 D CA 1.555 55.654 54.000 0.166 0.000 0.830 267 D CB -0.575 40.289 40.800 0.106 0.000 0.959 267 D HN 0.412 nan 8.370 nan 0.000 0.452 268 L N -0.223 121.110 121.223 0.183 0.000 2.017 268 L HA -0.104 4.283 4.340 0.078 0.000 0.208 268 L C 2.094 179.036 176.870 0.120 0.000 1.073 268 L CA 1.517 56.439 54.840 0.136 0.000 0.745 268 L CB -0.815 41.333 42.059 0.148 0.000 0.894 268 L HN -0.138 nan 8.230 nan 0.000 0.432 269 F N -1.098 118.888 119.950 0.061 0.000 2.120 269 F HA -0.268 4.292 4.527 0.054 0.000 0.300 269 F C 2.474 178.310 175.800 0.061 0.000 1.095 269 F CA 2.234 60.263 58.000 0.049 0.000 1.249 269 F CB -1.005 38.021 39.000 0.043 0.000 0.995 269 F HN 0.247 nan 8.300 nan 0.000 0.480 270 Y N 0.484 120.858 120.300 0.122 0.000 2.163 270 Y HA -0.123 4.471 4.550 0.074 0.000 0.288 270 Y C 2.334 178.244 175.900 0.016 0.000 1.136 270 Y CA 1.063 59.188 58.100 0.043 0.000 1.147 270 Y CB -0.966 37.510 38.460 0.027 0.000 0.987 270 Y HN -0.025 nan 8.280 nan 0.000 0.509 271 A N -0.051 122.713 122.820 -0.093 0.000 1.940 271 A HA -0.193 4.174 4.320 0.078 0.000 0.219 271 A C 1.904 179.381 177.584 -0.177 0.000 1.176 271 A CA 1.755 53.689 52.037 -0.172 0.000 0.631 271 A CB -0.506 18.469 19.000 -0.043 0.000 0.814 271 A HN 0.547 nan 8.150 nan 0.000 0.446 272 Q N -0.992 118.725 119.800 -0.138 0.000 2.365 272 Q HA 0.063 4.450 4.340 0.078 0.000 0.203 272 Q C -0.281 175.651 176.000 -0.113 0.000 0.929 272 Q CA 0.044 55.765 55.803 -0.136 0.000 0.948 272 Q CB 0.185 28.808 28.738 -0.191 0.000 1.043 272 Q HN 0.593 nan 8.270 nan 0.000 0.505 273 R N -0.272 120.146 120.500 -0.137 0.000 3.651 273 R HA -0.188 4.199 4.340 0.078 0.000 0.292 273 R C 0.525 176.824 176.300 -0.002 0.000 1.161 273 R CA 0.444 56.485 56.100 -0.099 0.000 0.787 273 R CB -2.496 27.752 30.300 -0.087 0.000 1.249 273 R HN 0.292 nan 8.270 nan 0.000 0.476 274 L N -0.452 120.784 121.223 0.023 0.000 2.590 274 L HA 0.273 4.660 4.340 0.078 0.000 0.227 274 L C 0.863 177.791 176.870 0.097 0.000 1.099 274 L CA 0.436 55.351 54.840 0.124 0.000 0.872 274 L CB 0.318 42.429 42.059 0.087 0.000 1.088 274 L HN 0.036 nan 8.230 nan 0.000 0.479 275 L N 0.067 121.325 121.223 0.059 0.000 2.381 275 L HA 0.362 4.749 4.340 0.078 0.000 0.268 275 L C -1.555 175.378 176.870 0.104 0.000 0.997 275 L CA -1.449 53.361 54.840 -0.049 0.000 0.818 275 L CB 2.382 44.399 42.059 -0.070 0.000 1.310 275 L HN -0.261 nan 8.230 nan 0.000 0.416 276 P HA 0.002 nan 4.420 nan 0.000 0.221 276 P C -0.111 177.282 177.300 0.154 0.000 1.155 276 P CA 0.824 63.991 63.100 0.113 0.000 0.812 276 P CB 0.450 32.174 31.700 0.041 0.000 0.801 277 K N 0.584 120.988 120.400 0.007 0.000 2.098 277 K HA 0.276 4.642 4.320 0.078 0.000 0.258 277 K C 0.521 176.869 176.600 -0.419 0.000 0.973 277 K CA -0.934 55.254 56.287 -0.164 0.000 0.898 277 K CB 0.789 33.207 32.500 -0.137 0.000 1.057 277 K HN -0.141 nan 8.250 nan 0.000 0.447 278 R N 1.918 121.947 120.500 -0.785 0.000 2.316 278 R HA 0.155 4.541 4.340 0.078 0.000 0.314 278 R C -0.799 175.329 176.300 -0.287 0.000 1.069 278 R CA -0.246 55.442 56.100 -0.686 0.000 0.959 278 R CB -0.023 29.835 30.300 -0.737 0.000 0.987 278 R HN 0.269 nan 8.270 nan 0.000 0.446 279 V N 6.935 126.745 119.914 -0.174 0.000 2.509 279 V HA 0.276 4.443 4.120 0.078 0.000 0.284 279 V C 0.421 176.465 176.094 -0.083 0.000 1.047 279 V CA -0.581 61.657 62.300 -0.103 0.000 0.952 279 V CB 1.552 33.335 31.823 -0.067 0.000 0.988 279 V HN 0.534 nan 8.190 nan 0.000 0.469 280 L N 5.274 126.457 121.223 -0.067 0.000 2.265 280 L HA 0.384 4.771 4.340 0.078 0.000 0.289 280 L C 0.875 177.716 176.870 -0.049 0.000 1.033 280 L CA -0.320 54.484 54.840 -0.059 0.000 0.814 280 L CB 1.336 43.364 42.059 -0.053 0.000 1.203 280 L HN 0.418 nan 8.230 nan 0.000 0.423 281 V N 2.402 122.265 119.914 -0.086 0.000 2.346 281 V HA -0.194 3.972 4.120 0.078 0.000 0.244 281 V C 2.394 178.401 176.094 -0.146 0.000 1.037 281 V CA 2.013 64.220 62.300 -0.156 0.000 1.029 281 V CB -0.302 31.342 31.823 -0.298 0.000 0.663 281 V HN 0.975 nan 8.190 nan 0.000 0.454 282 A N 0.761 123.510 122.820 -0.118 0.000 1.917 282 A HA -0.160 4.207 4.320 0.078 0.000 0.219 282 A C 0.559 178.126 177.584 -0.030 0.000 1.182 282 A CA 2.205 54.189 52.037 -0.089 0.000 0.633 282 A CB -1.978 16.979 19.000 -0.071 0.000 0.819 282 A HN 0.545 nan 8.150 nan 0.000 0.448 283 P HA -0.049 nan 4.420 nan 0.000 0.221 283 P C 1.106 178.443 177.300 0.062 0.000 1.145 283 P CA 1.556 64.668 63.100 0.020 0.000 0.795 283 P CB -0.019 31.688 31.700 0.011 0.000 0.775 284 A N -1.253 121.620 122.820 0.088 0.000 2.307 284 A HA 0.166 4.533 4.320 0.078 0.000 0.218 284 A C 0.686 178.431 177.584 0.267 0.000 1.228 284 A CA 0.104 52.247 52.037 0.177 0.000 0.857 284 A CB -0.390 18.759 19.000 0.249 0.000 0.897 284 A HN -0.001 nan 8.150 nan 0.000 0.495 285 V N -0.398 119.613 119.914 0.162 0.000 2.509 285 V HA 0.365 4.532 4.120 0.078 0.000 0.284 285 V C -0.437 175.815 176.094 0.262 0.000 1.047 285 V CA -0.379 62.025 62.300 0.172 0.000 0.952 285 V CB 1.075 32.899 31.823 0.002 0.000 0.988 285 V HN 0.597 nan 8.190 nan 0.000 0.469 286 W N 6.109 127.471 121.300 0.102 0.000 2.936 286 W HA 0.740 5.445 4.660 0.075 0.000 0.338 286 W C -0.512 176.061 176.519 0.090 0.000 1.121 286 W CA -0.772 56.625 57.345 0.086 0.000 1.209 286 W CB 1.393 30.910 29.460 0.095 0.000 1.420 286 W HN 0.460 nan 8.180 nan 0.000 0.516 287 R N 3.720 123.772 120.500 -0.745 0.000 2.698 287 R HA 0.708 5.095 4.340 0.078 0.000 0.275 287 R C -1.029 174.395 176.300 -1.459 0.000 1.001 287 R CA -0.748 54.863 56.100 -0.815 0.000 0.896 287 R CB 1.808 31.892 30.300 -0.360 0.000 1.218 287 R HN 0.621 nan 8.270 nan 0.000 0.462 288 A N 4.355 126.489 122.820 -1.143 0.000 2.388 288 A HA 0.452 4.819 4.320 0.078 0.000 0.257 288 A C -1.801 175.581 177.584 -0.337 0.000 1.095 288 A CA -0.899 50.717 52.037 -0.701 0.000 0.791 288 A CB -0.385 18.511 19.000 -0.173 0.000 1.029 288 A HN 0.667 nan 8.150 nan 0.000 0.489 289 P HA 0.000 nan 4.420 nan 0.000 0.216 289 P CA 0.000 63.042 63.100 -0.097 0.000 0.800 289 P CB 0.000 31.685 31.700 -0.025 0.000 0.726