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 1osz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.745 174.900 -0.258 0.000 0.946 1 G CA 0.000 45.010 45.100 -0.151 0.000 0.502 2 P HA 0.455 nan 4.420 nan 0.000 0.281 2 P C -1.199 175.838 177.300 -0.439 0.000 1.249 2 P CA -0.066 62.901 63.100 -0.222 0.000 0.810 2 P CB 1.387 33.025 31.700 -0.103 0.000 1.008 3 H N -0.621 118.465 119.070 0.027 0.000 2.865 3 H HA 0.547 5.102 4.556 -0.001 0.000 0.372 3 H C -0.175 175.194 175.328 0.069 0.000 1.173 3 H CA -0.486 55.588 56.048 0.044 0.000 1.147 3 H CB 2.340 32.121 29.762 0.032 0.000 1.805 3 H HN 0.537 nan 8.280 nan 0.000 0.553 4 S N 1.138 116.975 115.700 0.229 0.000 2.588 4 S HA 0.518 4.987 4.470 -0.001 0.000 0.275 4 S C -1.503 173.228 174.600 0.218 0.000 1.130 4 S CA -0.912 57.411 58.200 0.205 0.000 0.855 4 S CB 2.306 65.638 63.200 0.219 0.000 1.116 4 S HN 0.363 nan 8.310 nan 0.000 0.472 5 L N 1.619 122.970 121.223 0.213 0.000 2.343 5 L HA 0.720 5.059 4.340 -0.001 0.000 0.278 5 L C -0.745 176.280 176.870 0.260 0.000 0.996 5 L CA -0.281 54.703 54.840 0.239 0.000 0.831 5 L CB 1.228 43.457 42.059 0.283 0.000 1.232 5 L HN 0.891 nan 8.230 nan 0.000 0.413 6 R N 4.166 124.820 120.500 0.257 0.000 2.750 6 R HA 0.592 4.932 4.340 -0.001 0.000 0.281 6 R C -1.739 174.619 176.300 0.097 0.000 0.972 6 R CA -0.702 55.540 56.100 0.237 0.000 0.912 6 R CB 2.228 32.675 30.300 0.244 0.000 1.187 6 R HN 0.517 nan 8.270 nan 0.000 0.464 7 Y N 1.390 121.797 120.300 0.177 0.000 2.338 7 Y HA 0.389 4.938 4.550 -0.001 0.000 0.333 7 Y C -0.858 175.047 175.900 0.007 0.000 0.968 7 Y CA -0.611 57.614 58.100 0.209 0.000 1.123 7 Y CB 1.382 39.965 38.460 0.204 0.000 1.165 7 Y HN 0.418 nan 8.280 nan 0.000 0.452 8 F N 3.916 124.047 119.950 0.303 0.000 2.361 8 F HA 0.527 5.054 4.527 -0.001 0.000 0.364 8 F C -0.031 175.812 175.800 0.071 0.000 1.117 8 F CA -1.108 57.000 58.000 0.180 0.000 1.071 8 F CB 1.124 40.231 39.000 0.178 0.000 1.188 8 F HN 0.211 nan 8.300 nan 0.000 0.464 9 V N 0.864 120.840 119.914 0.103 0.000 2.581 9 V HA 0.883 5.002 4.120 -0.001 0.000 0.303 9 V C -0.512 175.478 176.094 -0.173 0.000 1.041 9 V CA -0.183 62.048 62.300 -0.115 0.000 0.907 9 V CB 1.765 33.466 31.823 -0.203 0.000 0.994 9 V HN 0.668 nan 8.190 nan 0.000 0.442 10 T N 4.309 118.708 114.554 -0.259 0.000 2.921 10 T HA 0.832 5.182 4.350 -0.001 0.000 0.297 10 T C -0.388 174.228 174.700 -0.141 0.000 1.013 10 T CA 0.004 62.012 62.100 -0.154 0.000 0.990 10 T CB 1.525 70.355 68.868 -0.063 0.000 1.023 10 T HN 1.454 nan 8.240 nan 0.000 0.447 11 A N 2.418 125.223 122.820 -0.024 0.000 2.335 11 A HA 0.842 5.161 4.320 -0.001 0.000 0.304 11 A C -0.386 177.276 177.584 0.129 0.000 1.118 11 A CA -0.857 51.255 52.037 0.126 0.000 0.757 11 A CB 0.920 20.041 19.000 0.202 0.000 1.188 11 A HN 1.214 nan 8.150 nan 0.000 0.460 12 V N 1.306 121.291 119.914 0.117 0.000 2.623 12 V HA 0.821 4.940 4.120 -0.001 0.000 0.304 12 V C -0.053 176.099 176.094 0.096 0.000 1.054 12 V CA -0.136 62.223 62.300 0.098 0.000 0.882 12 V CB 1.000 32.853 31.823 0.050 0.000 1.002 12 V HN 1.250 nan 8.190 nan 0.000 0.424 13 S N 4.840 120.605 115.700 0.108 0.000 2.617 13 S HA 0.723 5.192 4.470 -0.001 0.000 0.269 13 S C 0.113 174.741 174.600 0.047 0.000 1.292 13 S CA -0.771 57.484 58.200 0.092 0.000 1.010 13 S CB 0.999 64.275 63.200 0.126 0.000 0.944 13 S HN 1.220 nan 8.310 nan 0.000 0.536 14 R N -0.459 120.064 120.500 0.039 0.000 2.687 14 R HA 0.364 4.703 4.340 -0.001 0.000 0.264 14 R C -3.380 172.931 176.300 0.019 0.000 1.715 14 R CA -1.671 54.438 56.100 0.016 0.000 1.633 14 R CB -0.128 30.180 30.300 0.013 0.000 1.353 14 R HN 0.336 nan 8.270 nan 0.000 0.653 15 P HA -0.046 nan 4.420 nan 0.000 0.261 15 P C 1.015 178.323 177.300 0.014 0.000 1.173 15 P CA 1.834 64.948 63.100 0.023 0.000 0.760 15 P CB 0.694 32.409 31.700 0.025 0.000 0.783 16 G N 2.343 111.153 108.800 0.016 0.000 2.205 16 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.261 16 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.261 16 G C 0.385 175.290 174.900 0.009 0.000 0.980 16 G CA 0.113 45.220 45.100 0.011 0.000 0.632 16 G HN 0.519 nan 8.290 nan 0.000 0.533 17 L N 0.450 121.679 121.223 0.011 0.000 3.202 17 L HA 0.551 4.890 4.340 -0.001 0.000 0.278 17 L C 1.378 178.257 176.870 0.014 0.000 1.268 17 L CA 0.166 55.012 54.840 0.009 0.000 1.034 17 L CB 0.057 42.119 42.059 0.006 0.000 1.407 17 L HN 1.116 nan 8.230 nan 0.000 0.581 18 G N 0.345 109.155 108.800 0.018 0.000 2.545 18 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.216 18 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.216 18 G C -0.464 174.456 174.900 0.032 0.000 1.314 18 G CA -0.826 44.288 45.100 0.023 0.000 0.906 18 G HN 0.111 nan 8.290 nan 0.000 0.563 19 E N 1.279 121.501 120.200 0.037 0.000 2.409 19 E HA 0.367 4.717 4.350 -0.001 0.000 0.257 19 E C -1.990 174.648 176.600 0.062 0.000 1.150 19 E CA -0.910 55.520 56.400 0.050 0.000 0.942 19 E CB 0.100 29.832 29.700 0.054 0.000 0.979 19 E HN 0.312 nan 8.360 nan 0.000 0.447 20 P HA 0.137 nan 4.420 nan 0.000 0.272 20 P C -0.324 177.046 177.300 0.117 0.000 1.223 20 P CA -0.198 62.961 63.100 0.098 0.000 0.784 20 P CB 0.488 32.261 31.700 0.122 0.000 0.923 21 R N 1.799 122.361 120.500 0.104 0.000 2.340 21 R HA 0.292 4.631 4.340 -0.001 0.000 0.300 21 R C -1.263 175.139 176.300 0.170 0.000 1.069 21 R CA -0.214 55.947 56.100 0.102 0.000 0.984 21 R CB -0.074 30.253 30.300 0.044 0.000 1.003 21 R HN 0.446 nan 8.270 nan 0.000 0.459 22 Y N 5.405 125.740 120.300 0.059 0.000 2.350 22 Y HA 0.459 5.008 4.550 -0.001 0.000 0.338 22 Y C -1.089 174.876 175.900 0.109 0.000 0.961 22 Y CA -0.864 57.281 58.100 0.074 0.000 1.100 22 Y CB 1.366 39.909 38.460 0.137 0.000 1.179 22 Y HN 0.556 nan 8.280 nan 0.000 0.454 23 M N 4.971 124.206 119.600 -0.608 0.000 2.518 23 M HA 0.449 4.929 4.480 -0.001 0.000 0.300 23 M C -1.455 174.530 176.300 -0.525 0.000 1.175 23 M CA -0.687 54.360 55.300 -0.422 0.000 0.890 23 M CB 2.894 35.367 32.600 -0.211 0.000 1.710 23 M HN 0.597 nan 8.290 nan 0.000 0.453 24 E N 1.784 121.839 120.200 -0.242 0.000 2.263 24 E HA 0.601 4.951 4.350 -0.001 0.000 0.268 24 E C -1.667 174.923 176.600 -0.017 0.000 0.884 24 E CA -0.666 55.684 56.400 -0.084 0.000 0.766 24 E CB 3.295 33.016 29.700 0.036 0.000 1.196 24 E HN 0.351 nan 8.360 nan 0.000 0.416 25 V N 1.612 121.596 119.914 0.117 0.000 2.525 25 V HA 0.577 4.696 4.120 -0.001 0.000 0.299 25 V C 0.176 176.349 176.094 0.132 0.000 1.034 25 V CA -0.843 61.482 62.300 0.042 0.000 0.863 25 V CB 1.891 33.751 31.823 0.062 0.000 0.999 25 V HN 0.750 nan 8.190 nan 0.000 0.423 26 G N 2.862 111.558 108.800 -0.173 0.000 2.388 26 G HA2 0.697 4.657 3.960 -0.001 0.000 0.330 26 G HA3 0.697 4.657 3.960 -0.001 0.000 0.330 26 G C -1.746 173.127 174.900 -0.045 0.000 1.142 26 G CA -0.401 44.518 45.100 -0.301 0.000 0.908 26 G HN 0.476 nan 8.290 nan 0.000 0.473 27 Y N 0.341 120.872 120.300 0.385 0.000 2.442 27 Y HA 0.409 4.958 4.550 -0.001 0.000 0.344 27 Y C 0.099 176.168 175.900 0.282 0.000 0.976 27 Y CA -0.756 57.614 58.100 0.451 0.000 1.040 27 Y CB 2.971 41.659 38.460 0.381 0.000 1.228 27 Y HN 0.278 nan 8.280 nan 0.000 0.451 28 V N 3.698 123.799 119.914 0.312 0.000 2.776 28 V HA 0.312 4.431 4.120 -0.001 0.000 0.332 28 V C -0.581 175.669 176.094 0.260 0.000 1.201 28 V CA 0.237 62.603 62.300 0.110 0.000 1.401 28 V CB -0.789 30.954 31.823 -0.134 0.000 1.552 28 V HN 0.992 nan 8.190 nan 0.000 0.605 29 D N 0.142 120.741 120.400 0.331 0.000 5.122 29 D HA -0.125 4.515 4.640 -0.001 0.000 0.133 29 D C 0.263 176.760 176.300 0.329 0.000 0.594 29 D CA 0.210 54.389 54.000 0.299 0.000 0.931 29 D CB -0.577 40.421 40.800 0.330 0.000 0.753 29 D HN 0.290 nan 8.370 nan 0.000 0.592 30 D N 0.516 121.141 120.400 0.376 0.000 2.402 30 D HA 0.146 4.786 4.640 -0.001 0.000 0.216 30 D C 0.099 176.819 176.300 0.699 0.000 1.128 30 D CA 0.576 54.824 54.000 0.412 0.000 0.833 30 D CB 0.564 41.496 40.800 0.221 0.000 0.971 30 D HN 0.250 nan 8.370 nan 0.000 0.503 31 T N -1.573 113.394 114.554 0.689 0.000 2.770 31 T HA 0.306 4.655 4.350 -0.001 0.000 0.283 31 T C -0.040 174.954 174.700 0.489 0.000 0.988 31 T CA -0.831 61.619 62.100 0.583 0.000 0.957 31 T CB 2.387 71.547 68.868 0.487 0.000 0.930 31 T HN -0.104 nan 8.240 nan 0.000 0.443 32 E N 3.059 123.398 120.200 0.231 0.000 2.376 32 E HA 0.213 4.562 4.350 -0.001 0.000 0.266 32 E C -0.216 176.383 176.600 -0.002 0.000 1.009 32 E CA -0.425 55.818 56.400 -0.262 0.000 0.902 32 E CB 0.274 29.771 29.700 -0.338 0.000 0.972 32 E HN 0.798 nan 8.360 nan 0.000 0.439 33 F N 3.775 123.569 119.950 -0.260 0.000 2.831 33 F HA 0.262 4.788 4.527 -0.001 0.000 0.334 33 F C -0.705 174.966 175.800 -0.215 0.000 1.071 33 F CA -0.190 57.632 58.000 -0.296 0.000 1.172 33 F CB 0.264 39.072 39.000 -0.319 0.000 1.054 33 F HN 0.158 nan 8.300 nan 0.000 0.572 34 V N -0.001 119.429 119.914 -0.806 0.000 3.242 34 V HA 0.839 4.958 4.120 -0.001 0.000 0.298 34 V C -0.983 174.871 176.094 -0.400 0.000 1.352 34 V CA -0.999 61.002 62.300 -0.498 0.000 1.052 34 V CB 1.821 33.393 31.823 -0.417 0.000 1.101 34 V HN 0.708 nan 8.190 nan 0.000 0.446 35 R N 1.657 121.919 120.500 -0.396 0.000 2.687 35 R HA 0.744 5.083 4.340 -0.001 0.000 0.265 35 R C -2.710 173.249 176.300 -0.568 0.000 1.048 35 R CA -0.636 55.204 56.100 -0.434 0.000 0.884 35 R CB 1.818 31.939 30.300 -0.297 0.000 1.258 35 R HN 1.124 nan 8.270 nan 0.000 0.469 36 F N 2.151 121.736 119.950 -0.609 0.000 2.561 36 F HA 0.488 5.014 4.527 -0.001 0.000 0.313 36 F C -1.649 173.992 175.800 -0.264 0.000 1.126 36 F CA -0.514 57.213 58.000 -0.455 0.000 0.918 36 F CB 2.251 40.997 39.000 -0.424 0.000 1.199 36 F HN 0.686 nan 8.300 nan 0.000 0.444 37 D N 2.844 122.799 120.400 -0.741 0.000 2.686 37 D HA 0.168 4.808 4.640 -0.001 0.000 0.249 37 D C 0.514 176.487 176.300 -0.544 0.000 1.260 37 D CA -0.039 53.690 54.000 -0.452 0.000 0.910 37 D CB 2.054 42.674 40.800 -0.299 0.000 1.323 37 D HN 0.518 nan 8.370 nan 0.000 0.561 38 S N 2.436 117.998 115.700 -0.230 0.000 2.469 38 S HA -0.154 4.315 4.470 -0.001 0.000 0.238 38 S C 0.953 175.503 174.600 -0.083 0.000 0.998 38 S CA 0.817 58.980 58.200 -0.062 0.000 0.957 38 S CB 0.078 63.400 63.200 0.204 0.000 0.764 38 S HN 0.354 nan 8.310 nan 0.000 0.514 39 D N 1.824 122.159 120.400 -0.108 0.000 2.349 39 D HA 0.433 5.073 4.640 -0.001 0.000 0.215 39 D C 0.883 177.117 176.300 -0.111 0.000 1.016 39 D CA 0.506 54.456 54.000 -0.083 0.000 0.870 39 D CB 0.092 40.852 40.800 -0.067 0.000 0.917 39 D HN 0.620 nan 8.370 nan 0.000 0.524 40 A N 0.524 123.241 122.820 -0.173 0.000 2.448 40 A HA 0.065 4.384 4.320 -0.001 0.000 0.239 40 A C 1.247 178.759 177.584 -0.120 0.000 1.080 40 A CA -0.135 51.802 52.037 -0.167 0.000 0.779 40 A CB 0.386 19.242 19.000 -0.239 0.000 1.026 40 A HN -0.038 nan 8.150 nan 0.000 0.499 41 E N 0.209 120.351 120.200 -0.097 0.000 2.160 41 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 41 E C 0.565 177.129 176.600 -0.060 0.000 0.991 41 E CA 1.960 58.319 56.400 -0.068 0.000 0.810 41 E CB -0.097 29.567 29.700 -0.060 0.000 0.742 41 E HN 0.720 nan 8.360 nan 0.000 0.466 42 N N -0.419 118.235 118.700 -0.077 0.000 2.707 42 N HA 0.180 4.920 4.740 -0.001 0.000 0.249 42 N C -2.955 172.503 175.510 -0.087 0.000 1.299 42 N CA -1.830 51.187 53.050 -0.055 0.000 0.769 42 N CB 0.756 39.220 38.487 -0.038 0.000 1.236 42 N HN -0.290 nan 8.380 nan 0.000 0.524 43 P HA 0.005 nan 4.420 nan 0.000 0.255 43 P C -0.724 176.525 177.300 -0.086 0.000 1.161 43 P CA 0.641 63.573 63.100 -0.280 0.000 0.768 43 P CB 0.244 31.823 31.700 -0.201 0.000 0.746 44 R N 2.427 122.830 120.500 -0.162 0.000 2.690 44 R HA 0.337 4.676 4.340 -0.001 0.000 0.269 44 R C -1.267 175.204 176.300 0.285 0.000 1.037 44 R CA -0.849 55.388 56.100 0.228 0.000 0.877 44 R CB 1.051 31.427 30.300 0.127 0.000 1.255 44 R HN 0.224 nan 8.270 nan 0.000 0.467 45 Y N 2.071 122.618 120.300 0.412 0.000 2.377 45 Y HA 0.128 4.677 4.550 -0.001 0.000 0.330 45 Y C 0.045 176.073 175.900 0.213 0.000 1.108 45 Y CA 0.877 59.217 58.100 0.400 0.000 1.308 45 Y CB 0.805 39.529 38.460 0.440 0.000 1.216 45 Y HN 0.437 nan 8.280 nan 0.000 0.518 46 E N 6.017 126.245 120.200 0.047 0.000 2.367 46 E HA 0.517 4.866 4.350 -0.001 0.000 0.273 46 E C -3.152 173.259 176.600 -0.315 0.000 0.903 46 E CA -2.761 53.435 56.400 -0.341 0.000 0.764 46 E CB 2.365 31.879 29.700 -0.310 0.000 1.252 46 E HN 0.182 nan 8.360 nan 0.000 0.446 47 P HA 0.115 nan 4.420 nan 0.000 0.271 47 P C -0.305 176.857 177.300 -0.231 0.000 1.218 47 P CA -0.416 62.547 63.100 -0.229 0.000 0.780 47 P CB 0.877 32.424 31.700 -0.255 0.000 0.901 48 R N 0.256 120.624 120.500 -0.220 0.000 2.541 48 R HA 0.435 4.775 4.340 -0.001 0.000 0.332 48 R C 0.141 176.315 176.300 -0.210 0.000 0.951 48 R CA -0.162 55.810 56.100 -0.212 0.000 1.136 48 R CB 0.696 30.861 30.300 -0.224 0.000 1.449 48 R HN 0.549 nan 8.270 nan 0.000 0.531 49 A N 0.504 123.134 122.820 -0.316 0.000 2.386 49 A HA 0.518 4.837 4.320 -0.001 0.000 0.311 49 A C 0.731 178.030 177.584 -0.475 0.000 1.068 49 A CA -0.605 51.169 52.037 -0.438 0.000 0.743 49 A CB 2.014 20.524 19.000 -0.817 0.000 1.258 49 A HN 0.052 nan 8.150 nan 0.000 0.429 50 R N 1.579 121.924 120.500 -0.259 0.000 2.127 50 R HA -0.119 4.221 4.340 -0.001 0.000 0.238 50 R C 1.464 177.739 176.300 -0.042 0.000 1.134 50 R CA 2.708 58.743 56.100 -0.109 0.000 0.975 50 R CB -0.148 30.158 30.300 0.010 0.000 0.865 50 R HN 0.930 nan 8.270 nan 0.000 0.447 51 W N -1.601 119.739 121.300 0.067 0.000 2.825 51 W HA -0.024 4.635 4.660 -0.001 0.000 0.243 51 W C 0.586 177.174 176.519 0.116 0.000 1.293 51 W CA -0.040 57.351 57.345 0.077 0.000 1.403 51 W CB -0.543 28.955 29.460 0.063 0.000 1.134 51 W HN 0.056 nan 8.180 nan 0.000 0.666 52 M N 2.160 121.635 119.600 -0.208 0.000 2.659 52 M HA -0.089 4.390 4.480 -0.001 0.000 0.243 52 M C 2.006 178.423 176.300 0.194 0.000 1.111 52 M CA 0.949 56.227 55.300 -0.036 0.000 1.070 52 M CB -1.103 31.423 32.600 -0.124 0.000 1.525 52 M HN 0.307 nan 8.290 nan 0.000 0.517 53 E N -0.696 119.588 120.200 0.140 0.000 2.418 53 E HA -0.181 4.168 4.350 -0.001 0.000 0.197 53 E C 1.227 177.941 176.600 0.189 0.000 1.026 53 E CA 0.646 57.143 56.400 0.163 0.000 0.862 53 E CB -0.247 29.507 29.700 0.090 0.000 0.799 53 E HN 0.552 nan 8.360 nan 0.000 0.518 54 Q N 0.426 120.342 119.800 0.194 0.000 2.472 54 Q HA 0.026 4.366 4.340 -0.001 0.000 0.208 54 Q C -0.069 176.022 176.000 0.151 0.000 0.958 54 Q CA 0.374 56.280 55.803 0.172 0.000 0.932 54 Q CB 0.371 29.224 28.738 0.192 0.000 1.007 54 Q HN 0.231 nan 8.270 nan 0.000 0.508 55 E N 0.458 120.741 120.200 0.137 0.000 2.249 55 E HA 0.239 4.588 4.350 -0.001 0.000 0.280 55 E C 0.062 176.752 176.600 0.151 0.000 1.016 55 E CA -0.168 56.246 56.400 0.023 0.000 0.830 55 E CB 1.234 30.650 29.700 -0.473 0.000 1.081 55 E HN 0.195 nan 8.360 nan 0.000 0.395 56 G N 2.727 111.616 108.800 0.149 0.000 2.667 56 G HA2 0.112 4.072 3.960 -0.001 0.000 0.250 56 G HA3 0.112 4.072 3.960 -0.001 0.000 0.250 56 G C -1.567 173.491 174.900 0.265 0.000 1.212 56 G CA -0.887 44.330 45.100 0.194 0.000 0.874 56 G HN 0.301 nan 8.290 nan 0.000 0.561 57 P HA -0.081 nan 4.420 nan 0.000 0.218 57 P C 1.440 178.899 177.300 0.265 0.000 1.148 57 P CA 1.156 64.457 63.100 0.335 0.000 0.822 57 P CB 0.249 32.079 31.700 0.217 0.000 0.784 58 E N -1.506 118.798 120.200 0.174 0.000 2.153 58 E HA -0.236 4.114 4.350 -0.001 0.000 0.194 58 E C 1.883 178.517 176.600 0.057 0.000 0.988 58 E CA 0.710 57.177 56.400 0.111 0.000 0.811 58 E CB -0.457 29.301 29.700 0.096 0.000 0.746 58 E HN 0.202 nan 8.360 nan 0.000 0.466 59 Y N -0.244 119.989 120.300 -0.111 0.000 2.097 59 Y HA -0.271 4.279 4.550 -0.001 0.000 0.282 59 Y C 1.624 177.295 175.900 -0.383 0.000 1.152 59 Y CA 2.291 60.189 58.100 -0.337 0.000 1.136 59 Y CB -0.608 37.512 38.460 -0.567 0.000 0.975 59 Y HN 0.123 nan 8.280 nan 0.000 0.498 60 W N 0.275 121.713 121.300 0.230 0.000 2.392 60 W HA -0.114 4.545 4.660 -0.001 0.000 0.279 60 W C 2.365 178.901 176.519 0.028 0.000 1.225 60 W CA 0.997 58.426 57.345 0.140 0.000 1.233 60 W CB -0.329 29.250 29.460 0.198 0.000 1.122 60 W HN 0.120 nan 8.180 nan 0.000 0.561 61 E N 0.857 121.167 120.200 0.183 0.000 2.046 61 E HA -0.139 4.210 4.350 -0.001 0.000 0.190 61 E C 2.029 178.620 176.600 -0.016 0.000 0.982 61 E CA 1.365 57.825 56.400 0.099 0.000 0.800 61 E CB -0.144 29.608 29.700 0.086 0.000 0.756 61 E HN 0.087 nan 8.360 nan 0.000 0.449 62 R N 0.064 120.492 120.500 -0.119 0.000 2.066 62 R HA -0.060 4.280 4.340 -0.001 0.000 0.232 62 R C 2.238 178.349 176.300 -0.315 0.000 1.131 62 R CA 1.459 57.435 56.100 -0.208 0.000 0.955 62 R CB -0.101 30.045 30.300 -0.257 0.000 0.851 62 R HN 0.120 nan 8.270 nan 0.000 0.432 63 E N -0.297 119.607 120.200 -0.494 0.000 2.153 63 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 63 E C 1.926 178.290 176.600 -0.392 0.000 0.988 63 E CA 1.392 57.375 56.400 -0.695 0.000 0.811 63 E CB -0.184 28.837 29.700 -1.132 0.000 0.746 63 E HN 0.309 nan 8.360 nan 0.000 0.466 64 T N 1.438 115.955 114.554 -0.062 0.000 2.812 64 T HA -0.112 4.238 4.350 -0.001 0.000 0.264 64 T C 1.751 176.450 174.700 -0.001 0.000 1.042 64 T CA 0.936 63.123 62.100 0.144 0.000 1.140 64 T CB 0.009 69.028 68.868 0.253 0.000 0.870 64 T HN 0.011 nan 8.240 nan 0.000 0.445 65 Q N 1.369 121.144 119.800 -0.043 0.000 2.084 65 Q HA -0.071 4.268 4.340 -0.001 0.000 0.202 65 Q C 2.298 178.229 176.000 -0.116 0.000 0.978 65 Q CA 1.406 57.174 55.803 -0.058 0.000 0.844 65 Q CB -0.477 28.227 28.738 -0.058 0.000 0.898 65 Q HN 0.627 nan 8.270 nan 0.000 0.426 66 K N 0.108 120.403 120.400 -0.174 0.000 2.057 66 K HA -0.049 4.271 4.320 -0.001 0.000 0.207 66 K C 1.987 178.469 176.600 -0.196 0.000 1.049 66 K CA 1.397 57.567 56.287 -0.195 0.000 0.931 66 K CB -0.212 32.132 32.500 -0.261 0.000 0.714 66 K HN 0.059 nan 8.250 nan 0.000 0.440 67 A N 1.812 124.483 122.820 -0.248 0.000 1.908 67 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 67 A C 2.010 179.362 177.584 -0.387 0.000 1.181 67 A CA 1.803 53.637 52.037 -0.339 0.000 0.627 67 A CB -0.418 18.164 19.000 -0.696 0.000 0.818 67 A HN 0.420 nan 8.150 nan 0.000 0.445 68 K N -0.962 119.258 120.400 -0.301 0.000 2.148 68 K HA -0.074 4.246 4.320 -0.001 0.000 0.204 68 K C 2.099 178.625 176.600 -0.122 0.000 1.050 68 K CA 0.929 57.135 56.287 -0.135 0.000 0.942 68 K CB -0.343 32.148 32.500 -0.015 0.000 0.724 68 K HN 0.485 nan 8.250 nan 0.000 0.446 69 G N 1.425 110.149 108.800 -0.127 0.000 2.402 69 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 69 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 69 G C 1.321 176.138 174.900 -0.138 0.000 1.162 69 G CA 0.500 45.532 45.100 -0.113 0.000 0.777 69 G HN 0.185 nan 8.290 nan 0.000 0.539 70 N N 0.574 119.187 118.700 -0.146 0.000 2.104 70 N HA -0.097 4.642 4.740 -0.001 0.000 0.190 70 N C 2.014 177.333 175.510 -0.319 0.000 1.024 70 N CA 1.247 54.236 53.050 -0.100 0.000 0.853 70 N CB -0.353 38.181 38.487 0.077 0.000 1.008 70 N HN 0.605 nan 8.380 nan 0.000 0.424 71 E N 0.498 120.323 120.200 -0.625 0.000 2.038 71 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 71 E C 1.514 177.955 176.600 -0.266 0.000 1.000 71 E CA 1.063 57.010 56.400 -0.755 0.000 0.803 71 E CB 0.150 29.676 29.700 -0.289 0.000 0.750 71 E HN 0.193 nan 8.360 nan 0.000 0.448 72 Q N 0.355 120.063 119.800 -0.154 0.000 2.061 72 Q HA -0.143 4.197 4.340 -0.001 0.000 0.204 72 Q C 2.296 178.241 176.000 -0.093 0.000 0.984 72 Q CA 1.496 57.248 55.803 -0.084 0.000 0.846 72 Q CB -0.904 27.794 28.738 -0.067 0.000 0.902 72 Q HN 0.195 nan 8.270 nan 0.000 0.421 73 S N -0.320 115.300 115.700 -0.134 0.000 2.370 73 S HA -0.127 4.343 4.470 -0.001 0.000 0.226 73 S C 1.690 176.155 174.600 -0.225 0.000 1.033 73 S CA 0.993 59.079 58.200 -0.189 0.000 1.011 73 S CB -0.209 62.840 63.200 -0.252 0.000 0.852 73 S HN 0.319 nan 8.310 nan 0.000 0.457 74 F N 1.290 121.154 119.950 -0.143 0.000 2.456 74 F HA 0.243 4.770 4.527 -0.001 0.000 0.298 74 F C 2.535 178.312 175.800 -0.038 0.000 1.104 74 F CA 0.559 58.522 58.000 -0.061 0.000 1.435 74 F CB -0.174 38.793 39.000 -0.056 0.000 1.078 74 F HN 0.094 nan 8.300 nan 0.000 0.546 75 R N -0.258 120.292 120.500 0.083 0.000 2.075 75 R HA -0.109 4.230 4.340 -0.001 0.000 0.232 75 R C 2.149 178.459 176.300 0.017 0.000 1.126 75 R CA 1.346 57.481 56.100 0.059 0.000 0.963 75 R CB -0.526 29.789 30.300 0.026 0.000 0.858 75 R HN 0.135 nan 8.270 nan 0.000 0.435 76 V N 1.241 121.138 119.914 -0.028 0.000 2.427 76 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 76 V C 1.525 177.563 176.094 -0.094 0.000 1.051 76 V CA 1.764 64.026 62.300 -0.062 0.000 1.048 76 V CB -0.417 31.358 31.823 -0.081 0.000 0.666 76 V HN 0.269 nan 8.190 nan 0.000 0.456 77 D N 0.392 120.734 120.400 -0.098 0.000 2.116 77 D HA -0.177 4.462 4.640 -0.001 0.000 0.193 77 D C 2.109 178.326 176.300 -0.140 0.000 0.998 77 D CA 1.415 55.334 54.000 -0.135 0.000 0.836 77 D CB -0.353 40.399 40.800 -0.081 0.000 0.951 77 D HN 0.339 nan 8.370 nan 0.000 0.449 78 L N 0.326 121.535 121.223 -0.023 0.000 2.079 78 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 78 L C 2.636 179.471 176.870 -0.058 0.000 1.081 78 L CA 0.951 55.793 54.840 0.003 0.000 0.752 78 L CB -0.343 41.785 42.059 0.114 0.000 0.896 78 L HN -0.005 nan 8.230 nan 0.000 0.433 79 R N -0.018 120.444 120.500 -0.064 0.000 2.066 79 R HA -0.134 4.206 4.340 -0.001 0.000 0.232 79 R C 2.150 178.351 176.300 -0.164 0.000 1.131 79 R CA 2.139 58.194 56.100 -0.075 0.000 0.955 79 R CB -0.606 29.660 30.300 -0.057 0.000 0.851 79 R HN 0.270 nan 8.270 nan 0.000 0.432 80 T N 2.085 116.485 114.554 -0.257 0.000 2.684 80 T HA -0.154 4.196 4.350 -0.001 0.000 0.267 80 T C 1.753 176.035 174.700 -0.696 0.000 1.036 80 T CA 1.287 63.104 62.100 -0.471 0.000 1.148 80 T CB -0.194 68.345 68.868 -0.547 0.000 0.863 80 T HN 0.076 nan 8.240 nan 0.000 0.436 81 L N 0.644 121.520 121.223 -0.580 0.000 2.191 81 L HA 0.081 4.420 4.340 -0.001 0.000 0.212 81 L C 2.226 179.023 176.870 -0.121 0.000 1.103 81 L CA 1.114 55.676 54.840 -0.462 0.000 0.769 81 L CB -0.918 40.714 42.059 -0.712 0.000 0.908 81 L HN 0.296 nan 8.230 nan 0.000 0.438 82 L N -1.397 119.747 121.223 -0.131 0.000 2.083 82 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 82 L C 2.363 179.242 176.870 0.015 0.000 1.083 82 L CA 1.364 56.185 54.840 -0.031 0.000 0.752 82 L CB -0.948 41.097 42.059 -0.024 0.000 0.899 82 L HN 0.412 nan 8.230 nan 0.000 0.433 83 G N -1.484 107.286 108.800 -0.051 0.000 2.396 83 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.214 83 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.214 83 G C 1.319 176.279 174.900 0.099 0.000 1.166 83 G CA 0.099 45.203 45.100 0.007 0.000 0.793 83 G HN 0.164 nan 8.290 nan 0.000 0.533 84 Y N 0.251 120.488 120.300 -0.105 0.000 2.128 84 Y HA -0.065 4.484 4.550 -0.001 0.000 0.284 84 Y C 2.271 178.005 175.900 -0.276 0.000 1.154 84 Y CA 0.258 58.213 58.100 -0.241 0.000 1.149 84 Y CB -0.943 37.282 38.460 -0.391 0.000 0.976 84 Y HN 0.308 nan 8.280 nan 0.000 0.505 85 Y N -0.116 120.275 120.300 0.151 0.000 2.466 85 Y HA 0.091 4.640 4.550 -0.001 0.000 0.272 85 Y C 0.941 176.885 175.900 0.074 0.000 1.169 85 Y CA 0.022 58.190 58.100 0.113 0.000 1.285 85 Y CB -0.435 38.112 38.460 0.145 0.000 1.078 85 Y HN 0.098 nan 8.280 nan 0.000 0.523 86 N N 1.735 120.533 118.700 0.163 0.000 2.696 86 N HA -0.242 4.498 4.740 -0.001 0.000 0.256 86 N C -0.883 174.698 175.510 0.119 0.000 1.031 86 N CA 0.598 53.715 53.050 0.110 0.000 0.730 86 N CB -1.001 37.539 38.487 0.088 0.000 0.894 86 N HN 0.523 nan 8.380 nan 0.000 0.544 87 Q N -0.352 119.518 119.800 0.116 0.000 2.241 87 Q HA 0.493 4.833 4.340 -0.001 0.000 0.262 87 Q C 0.125 176.188 176.000 0.105 0.000 1.014 87 Q CA -0.710 55.159 55.803 0.110 0.000 0.885 87 Q CB 1.365 30.142 28.738 0.066 0.000 1.311 87 Q HN 0.422 nan 8.270 nan 0.000 0.461 88 S N 0.219 115.997 115.700 0.130 0.000 2.580 88 S HA 0.094 4.564 4.470 -0.001 0.000 0.274 88 S C 0.462 175.144 174.600 0.137 0.000 1.329 88 S CA -0.229 58.038 58.200 0.111 0.000 1.036 88 S CB 0.691 63.947 63.200 0.093 0.000 0.919 88 S HN 0.598 nan 8.310 nan 0.000 0.515 89 K N 2.311 122.767 120.400 0.094 0.000 2.525 89 K HA 0.097 4.416 4.320 -0.001 0.000 0.192 89 K C 1.479 178.127 176.600 0.081 0.000 1.029 89 K CA 0.529 56.871 56.287 0.090 0.000 1.029 89 K CB -0.281 32.254 32.500 0.058 0.000 0.814 89 K HN 0.807 nan 8.250 nan 0.000 0.503 90 G N -0.000 108.843 108.800 0.073 0.000 3.020 90 G HA2 0.071 4.031 3.960 -0.001 0.000 0.217 90 G HA3 0.071 4.031 3.960 -0.001 0.000 0.217 90 G C 0.432 175.340 174.900 0.013 0.000 1.144 90 G CA -0.171 44.953 45.100 0.040 0.000 0.760 90 G HN 0.247 nan 8.290 nan 0.000 0.548 91 G N -0.012 108.797 108.800 0.013 0.000 2.412 91 G HA2 0.426 4.385 3.960 -0.001 0.000 0.318 91 G HA3 0.426 4.385 3.960 -0.001 0.000 0.318 91 G C -0.364 174.359 174.900 -0.296 0.000 1.146 91 G CA -0.141 44.874 45.100 -0.141 0.000 0.882 91 G HN 0.164 nan 8.290 nan 0.000 0.501 92 S N 0.316 115.812 115.700 -0.340 0.000 2.545 92 S HA 0.475 4.944 4.470 -0.001 0.000 0.275 92 S C -0.379 173.911 174.600 -0.518 0.000 1.299 92 S CA -0.641 57.397 58.200 -0.270 0.000 1.048 92 S CB 0.164 63.281 63.200 -0.139 0.000 0.938 92 S HN 0.573 nan 8.310 nan 0.000 0.496 93 H N 1.791 120.868 119.070 0.013 0.000 2.865 93 H HA 0.482 5.038 4.556 -0.001 0.000 0.372 93 H C -0.714 174.632 175.328 0.029 0.000 1.173 93 H CA -0.600 55.434 56.048 -0.023 0.000 1.147 93 H CB 1.893 31.698 29.762 0.071 0.000 1.805 93 H HN 0.543 nan 8.280 nan 0.000 0.553 94 T N 2.307 116.922 114.554 0.102 0.000 2.861 94 T HA 0.520 4.870 4.350 -0.001 0.000 0.287 94 T C 0.245 175.076 174.700 0.220 0.000 1.003 94 T CA -0.595 61.578 62.100 0.122 0.000 0.977 94 T CB 1.268 70.159 68.868 0.038 0.000 0.996 94 T HN 0.298 nan 8.240 nan 0.000 0.448 95 I N 2.629 123.340 120.570 0.234 0.000 2.465 95 I HA 0.415 4.584 4.170 -0.001 0.000 0.291 95 I C -0.343 175.857 176.117 0.137 0.000 1.014 95 I CA -0.738 60.725 61.300 0.273 0.000 1.093 95 I CB 2.056 40.264 38.000 0.347 0.000 1.267 95 I HN 0.430 nan 8.210 nan 0.000 0.431 96 Q N 4.809 124.687 119.800 0.131 0.000 2.356 96 Q HA 0.738 5.078 4.340 -0.001 0.000 0.270 96 Q C -1.492 174.505 176.000 -0.004 0.000 1.058 96 Q CA -0.742 55.095 55.803 0.057 0.000 0.802 96 Q CB 3.556 32.355 28.738 0.101 0.000 1.303 96 Q HN 0.387 nan 8.270 nan 0.000 0.444 97 V N 2.690 122.556 119.914 -0.081 0.000 2.841 97 V HA 0.607 4.727 4.120 -0.001 0.000 0.310 97 V C -1.019 175.055 176.094 -0.032 0.000 1.090 97 V CA -0.813 61.391 62.300 -0.161 0.000 0.930 97 V CB 2.194 33.785 31.823 -0.386 0.000 1.014 97 V HN 0.748 nan 8.190 nan 0.000 0.425 98 I N 3.370 123.949 120.570 0.015 0.000 2.512 98 I HA 0.754 4.924 4.170 -0.001 0.000 0.287 98 I C -0.548 175.664 176.117 0.159 0.000 1.069 98 I CA 0.256 61.534 61.300 -0.036 0.000 1.056 98 I CB 1.722 39.654 38.000 -0.113 0.000 1.229 98 I HN 0.780 nan 8.210 nan 0.000 0.429 99 S N 4.730 120.551 115.700 0.201 0.000 2.549 99 S HA 1.037 5.507 4.470 -0.001 0.000 0.280 99 S C -0.358 174.395 174.600 0.254 0.000 1.109 99 S CA -0.563 57.810 58.200 0.287 0.000 0.905 99 S CB 1.903 65.250 63.200 0.244 0.000 1.081 99 S HN 1.099 nan 8.310 nan 0.000 0.477 100 G N -0.456 108.273 108.800 -0.119 0.000 2.340 100 G HA2 0.571 4.531 3.960 -0.001 0.000 0.299 100 G HA3 0.571 4.531 3.960 -0.001 0.000 0.299 100 G C -1.190 173.253 174.900 -0.761 0.000 1.291 100 G CA -0.045 44.907 45.100 -0.247 0.000 0.841 100 G HN 1.722 nan 8.290 nan 0.000 0.500 101 c N -1.585 116.791 118.600 -0.372 0.000 3.241 101 c HA 0.953 5.523 4.570 -0.001 0.000 0.312 101 c C -0.805 173.271 174.090 -0.022 0.000 1.350 101 c CA -1.096 55.076 56.329 -0.262 0.000 1.415 101 c CB 1.295 43.713 42.510 -0.152 0.000 1.770 101 c HN 0.997 nan 8.230 nan 0.000 0.466 102 E N 0.420 120.642 120.200 0.038 0.000 2.317 102 E HA 0.725 5.075 4.350 -0.001 0.000 0.270 102 E C -0.998 175.638 176.600 0.060 0.000 0.885 102 E CA -0.768 55.690 56.400 0.097 0.000 0.760 102 E CB 2.545 32.329 29.700 0.140 0.000 1.227 102 E HN 0.960 nan 8.360 nan 0.000 0.434 103 V N -1.578 118.378 119.914 0.070 0.000 2.962 103 V HA 0.851 4.970 4.120 -0.001 0.000 0.313 103 V C 0.323 176.449 176.094 0.054 0.000 1.099 103 V CA -0.769 61.563 62.300 0.052 0.000 0.971 103 V CB 1.476 33.329 31.823 0.051 0.000 1.028 103 V HN 0.754 nan 8.190 nan 0.000 0.430 104 G N 1.249 110.070 108.800 0.034 0.000 2.553 104 G HA2 0.397 4.356 3.960 -0.001 0.000 0.278 104 G HA3 0.397 4.356 3.960 -0.001 0.000 0.278 104 G C 0.956 175.887 174.900 0.052 0.000 1.349 104 G CA 0.097 45.209 45.100 0.021 0.000 1.037 104 G HN 1.467 nan 8.290 nan 0.000 0.508 105 S N -0.363 115.360 115.700 0.037 0.000 2.474 105 S HA -0.111 4.358 4.470 -0.001 0.000 0.235 105 S C 1.437 176.068 174.600 0.052 0.000 0.997 105 S CA 1.409 59.652 58.200 0.071 0.000 0.949 105 S CB -0.102 63.121 63.200 0.039 0.000 0.766 105 S HN 0.704 nan 8.310 nan 0.000 0.517 106 D N 0.631 121.048 120.400 0.027 0.000 2.349 106 D HA 0.227 4.866 4.640 -0.001 0.000 0.215 106 D C 1.426 177.729 176.300 0.005 0.000 1.016 106 D CA 0.668 54.674 54.000 0.010 0.000 0.870 106 D CB -0.681 40.120 40.800 0.001 0.000 0.917 106 D HN 0.502 nan 8.370 nan 0.000 0.524 107 G N 0.279 109.090 108.800 0.018 0.000 2.175 107 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.244 107 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.244 107 G C 0.258 175.156 174.900 -0.003 0.000 0.982 107 G CA -0.143 44.961 45.100 0.005 0.000 0.641 107 G HN 0.431 nan 8.290 nan 0.000 0.527 108 R N -0.185 120.315 120.500 -0.001 0.000 2.490 108 R HA 0.473 4.812 4.340 -0.001 0.000 0.280 108 R C 0.575 176.874 176.300 -0.002 0.000 1.077 108 R CA -0.724 55.371 56.100 -0.007 0.000 1.065 108 R CB 0.887 31.183 30.300 -0.007 0.000 1.003 108 R HN 0.271 nan 8.270 nan 0.000 0.470 109 L N 3.464 124.681 121.223 -0.010 0.000 2.559 109 L HA -0.098 4.241 4.340 -0.001 0.000 0.274 109 L C 0.296 177.168 176.870 0.003 0.000 1.205 109 L CA 0.629 55.464 54.840 -0.008 0.000 0.907 109 L CB 0.428 42.474 42.059 -0.022 0.000 1.153 109 L HN 0.618 nan 8.230 nan 0.000 0.490 110 L N 4.636 125.869 121.223 0.016 0.000 2.467 110 L HA 0.408 4.748 4.340 -0.001 0.000 0.213 110 L C 0.590 177.483 176.870 0.039 0.000 1.053 110 L CA 0.736 55.591 54.840 0.025 0.000 0.847 110 L CB -0.275 41.804 42.059 0.032 0.000 1.075 110 L HN 0.804 nan 8.230 nan 0.000 0.479 111 R N -1.328 119.203 120.500 0.051 0.000 2.664 111 R HA 0.516 4.856 4.340 -0.001 0.000 0.260 111 R C -1.361 174.964 176.300 0.041 0.000 1.062 111 R CA -0.168 55.981 56.100 0.081 0.000 0.902 111 R CB 1.035 31.427 30.300 0.153 0.000 1.258 111 R HN 0.057 nan 8.270 nan 0.000 0.465 112 G N 2.050 110.865 108.800 0.025 0.000 2.533 112 G HA2 0.750 4.709 3.960 -0.001 0.000 0.304 112 G HA3 0.750 4.709 3.960 -0.001 0.000 0.304 112 G C -1.827 173.075 174.900 0.005 0.000 1.263 112 G CA -0.578 44.449 45.100 -0.123 0.000 0.964 112 G HN 0.570 nan 8.290 nan 0.000 0.479 113 Y N -2.089 118.275 120.300 0.107 0.000 2.677 113 Y HA 0.781 5.330 4.550 -0.001 0.000 0.334 113 Y C -0.863 175.144 175.900 0.178 0.000 1.196 113 Y CA -1.517 56.656 58.100 0.123 0.000 1.059 113 Y CB 1.702 40.223 38.460 0.102 0.000 1.315 113 Y HN 0.698 nan 8.280 nan 0.000 0.455 114 Q N 1.772 121.837 119.800 0.443 0.000 2.548 114 Q HA 0.360 4.700 4.340 -0.001 0.000 0.232 114 Q C -2.336 173.958 176.000 0.491 0.000 0.838 114 Q CA -0.548 55.517 55.803 0.436 0.000 1.032 114 Q CB 1.556 30.552 28.738 0.431 0.000 1.548 114 Q HN 0.820 nan 8.270 nan 0.000 0.479 115 Q N 2.957 123.015 119.800 0.430 0.000 2.347 115 Q HA 0.466 4.806 4.340 -0.001 0.000 0.271 115 Q C -1.317 174.959 176.000 0.460 0.000 1.064 115 Q CA -0.879 55.192 55.803 0.446 0.000 0.800 115 Q CB 1.903 30.819 28.738 0.296 0.000 1.304 115 Q HN 0.476 nan 8.270 nan 0.000 0.438 116 Y N 0.449 120.961 120.300 0.352 0.000 2.496 116 Y HA 0.759 5.309 4.550 -0.001 0.000 0.331 116 Y C -0.165 175.933 175.900 0.330 0.000 1.140 116 Y CA -0.600 57.712 58.100 0.354 0.000 1.166 116 Y CB 2.320 41.033 38.460 0.422 0.000 1.249 116 Y HN 0.846 nan 8.280 nan 0.000 0.479 117 A N 1.529 124.608 122.820 0.431 0.000 2.549 117 A HA 0.626 4.946 4.320 -0.001 0.000 0.297 117 A C -2.509 175.285 177.584 0.350 0.000 1.061 117 A CA -0.599 51.651 52.037 0.355 0.000 0.690 117 A CB 1.153 20.294 19.000 0.235 0.000 1.287 117 A HN 0.565 nan 8.150 nan 0.000 0.402 118 Y N 1.439 121.831 120.300 0.153 0.000 2.338 118 Y HA 0.465 5.015 4.550 -0.001 0.000 0.333 118 Y C -0.166 175.751 175.900 0.028 0.000 0.968 118 Y CA -1.035 57.092 58.100 0.046 0.000 1.123 118 Y CB 1.166 39.609 38.460 -0.027 0.000 1.165 118 Y HN 0.890 nan 8.280 nan 0.000 0.452 119 D N 4.362 124.550 120.400 -0.353 0.000 2.772 119 D HA -0.183 4.457 4.640 -0.001 0.000 0.233 119 D C 1.175 177.401 176.300 -0.124 0.000 1.143 119 D CA 1.997 55.797 54.000 -0.333 0.000 0.700 119 D CB -1.183 39.285 40.800 -0.555 0.000 1.076 119 D HN 1.266 nan 8.370 nan 0.000 0.430 120 G N -2.069 106.717 108.800 -0.022 0.000 2.179 120 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.260 120 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.260 120 G C 0.478 175.411 174.900 0.055 0.000 0.977 120 G CA 0.392 45.505 45.100 0.022 0.000 0.641 120 G HN 0.617 nan 8.290 nan 0.000 0.533 121 C N 0.774 120.123 119.300 0.081 0.000 2.493 121 C HA 0.643 5.103 4.460 -0.001 0.000 0.326 121 C C 0.192 175.303 174.990 0.202 0.000 1.200 121 C CA -1.203 57.887 59.018 0.120 0.000 1.739 121 C CB 1.486 29.287 27.740 0.102 0.000 2.300 121 C HN 0.450 nan 8.230 nan 0.000 0.500 122 D N 0.369 120.882 120.400 0.188 0.000 2.506 122 D HA 0.073 4.712 4.640 -0.001 0.000 0.234 122 D C -0.076 176.409 176.300 0.308 0.000 1.143 122 D CA 0.537 54.674 54.000 0.229 0.000 0.871 122 D CB 0.461 41.359 40.800 0.163 0.000 1.190 122 D HN 0.689 nan 8.370 nan 0.000 0.459 123 Y N 2.046 122.471 120.300 0.208 0.000 2.891 123 Y HA 0.421 4.971 4.550 -0.001 0.000 0.228 123 Y C 0.022 175.985 175.900 0.105 0.000 1.000 123 Y CA -0.024 58.189 58.100 0.188 0.000 1.491 123 Y CB 0.522 39.131 38.460 0.249 0.000 1.394 123 Y HN 0.417 nan 8.280 nan 0.000 0.477 124 I N 0.614 121.310 120.570 0.209 0.000 2.894 124 I HA 0.685 4.854 4.170 -0.001 0.000 0.302 124 I C -1.774 174.546 176.117 0.339 0.000 1.188 124 I CA -0.973 60.370 61.300 0.071 0.000 1.014 124 I CB 2.159 40.028 38.000 -0.218 0.000 1.242 124 I HN 0.254 nan 8.210 nan 0.000 0.430 125 A N 5.383 128.435 122.820 0.387 0.000 2.594 125 A HA 0.643 4.963 4.320 -0.001 0.000 0.295 125 A C -2.002 175.904 177.584 0.537 0.000 1.071 125 A CA -0.525 51.801 52.037 0.480 0.000 0.685 125 A CB 1.597 20.789 19.000 0.321 0.000 1.285 125 A HN 0.640 nan 8.150 nan 0.000 0.405 126 L N 1.764 123.268 121.223 0.467 0.000 2.331 126 L HA 0.370 4.709 4.340 -0.001 0.000 0.278 126 L C -0.018 176.890 176.870 0.063 0.000 1.106 126 L CA -0.156 54.746 54.840 0.104 0.000 0.824 126 L CB 0.277 42.330 42.059 -0.010 0.000 1.142 126 L HN 0.685 nan 8.230 nan 0.000 0.443 127 N N 3.223 121.900 118.700 -0.038 0.000 2.467 127 N HA 0.044 4.784 4.740 -0.001 0.000 0.262 127 N C 0.737 176.243 175.510 -0.007 0.000 1.234 127 N CA -0.157 52.893 53.050 -0.000 0.000 0.952 127 N CB 0.712 39.186 38.487 -0.021 0.000 1.158 127 N HN 0.650 nan 8.380 nan 0.000 0.463 128 E N 0.219 120.433 120.200 0.023 0.000 2.187 128 E HA -0.259 4.091 4.350 -0.001 0.000 0.199 128 E C 0.736 177.335 176.600 -0.001 0.000 1.004 128 E CA 1.445 57.862 56.400 0.029 0.000 0.813 128 E CB -0.065 29.654 29.700 0.033 0.000 0.736 128 E HN 0.605 nan 8.360 nan 0.000 0.468 129 D N 0.997 121.383 120.400 -0.024 0.000 2.309 129 D HA -0.189 4.450 4.640 -0.001 0.000 0.212 129 D C 1.009 177.270 176.300 -0.064 0.000 0.968 129 D CA 0.550 54.527 54.000 -0.039 0.000 0.882 129 D CB -0.324 40.450 40.800 -0.044 0.000 0.918 129 D HN 0.282 nan 8.370 nan 0.000 0.503 130 L N -1.809 119.358 121.223 -0.092 0.000 4.232 130 L HA -0.288 4.051 4.340 -0.001 0.000 0.415 130 L C 1.348 178.105 176.870 -0.188 0.000 1.168 130 L CA 0.895 55.657 54.840 -0.131 0.000 0.966 130 L CB -1.738 40.278 42.059 -0.071 0.000 2.052 130 L HN 0.222 nan 8.230 nan 0.000 0.887 131 K N -0.321 119.954 120.400 -0.209 0.000 2.462 131 K HA 0.134 4.454 4.320 -0.001 0.000 0.201 131 K C 0.805 177.225 176.600 -0.299 0.000 1.268 131 K CA 1.064 57.232 56.287 -0.200 0.000 0.933 131 K CB 0.773 33.212 32.500 -0.101 0.000 1.162 131 K HN 0.459 nan 8.250 nan 0.000 0.527 132 T N -2.253 112.099 114.554 -0.337 0.000 2.907 132 T HA 0.542 4.891 4.350 -0.001 0.000 0.290 132 T C -0.907 173.524 174.700 -0.447 0.000 1.066 132 T CA -0.952 60.944 62.100 -0.340 0.000 1.012 132 T CB 1.033 69.852 68.868 -0.082 0.000 1.184 132 T HN 0.113 nan 8.240 nan 0.000 0.522 133 W N -0.282 121.070 121.300 0.088 0.000 2.655 133 W HA 0.658 5.318 4.660 -0.001 0.000 0.358 133 W C -0.493 176.043 176.519 0.028 0.000 1.100 133 W CA -0.804 56.591 57.345 0.084 0.000 1.195 133 W CB 1.585 31.101 29.460 0.094 0.000 1.403 133 W HN 0.641 nan 8.180 nan 0.000 0.589 134 T N 1.650 116.373 114.554 0.282 0.000 2.949 134 T HA 0.607 4.956 4.350 -0.001 0.000 0.300 134 T C -0.707 174.026 174.700 0.054 0.000 0.988 134 T CA -0.553 61.623 62.100 0.126 0.000 0.993 134 T CB 0.940 69.872 68.868 0.106 0.000 0.984 134 T HN 0.545 nan 8.240 nan 0.000 0.442 135 A N 1.967 124.755 122.820 -0.054 0.000 2.290 135 A HA 0.783 5.102 4.320 -0.001 0.000 0.310 135 A C 1.337 178.846 177.584 -0.126 0.000 1.202 135 A CA -0.457 51.469 52.037 -0.185 0.000 0.837 135 A CB 0.537 19.344 19.000 -0.321 0.000 1.139 135 A HN 0.994 nan 8.150 nan 0.000 0.509 136 A N 2.060 124.811 122.820 -0.115 0.000 2.067 136 A HA 0.290 4.610 4.320 -0.001 0.000 0.217 136 A C 0.658 178.223 177.584 -0.032 0.000 1.156 136 A CA 1.702 53.723 52.037 -0.027 0.000 0.683 136 A CB -0.403 18.628 19.000 0.051 0.000 0.808 136 A HN 0.950 nan 8.150 nan 0.000 0.455 137 D N -4.306 116.034 120.400 -0.100 0.000 2.812 137 D HA 0.355 4.995 4.640 -0.001 0.000 0.318 137 D C 0.472 176.665 176.300 -0.179 0.000 1.234 137 D CA -0.691 53.266 54.000 -0.072 0.000 0.989 137 D CB -0.042 40.788 40.800 0.050 0.000 1.442 137 D HN -0.113 nan 8.370 nan 0.000 0.537 138 M N -0.138 119.366 119.600 -0.161 0.000 2.394 138 M HA 0.052 4.531 4.480 -0.001 0.000 0.264 138 M C 1.762 177.846 176.300 -0.361 0.000 1.073 138 M CA 1.253 56.415 55.300 -0.230 0.000 1.111 138 M CB -0.285 32.215 32.600 -0.168 0.000 1.401 138 M HN 0.617 nan 8.290 nan 0.000 0.448 139 A N 0.546 123.131 122.820 -0.392 0.000 1.855 139 A HA 0.003 4.322 4.320 -0.001 0.000 0.215 139 A C 2.303 179.554 177.584 -0.555 0.000 1.191 139 A CA 1.694 53.413 52.037 -0.529 0.000 0.613 139 A CB -0.887 17.735 19.000 -0.630 0.000 0.829 139 A HN 0.459 nan 8.150 nan 0.000 0.442 140 A N -1.046 121.342 122.820 -0.719 0.000 2.125 140 A HA 0.017 4.336 4.320 -0.001 0.000 0.219 140 A C 1.977 179.111 177.584 -0.750 0.000 1.156 140 A CA 1.553 52.891 52.037 -1.165 0.000 0.671 140 A CB -0.455 17.770 19.000 -1.292 0.000 0.794 140 A HN 0.498 nan 8.150 nan 0.000 0.459 141 L N -0.415 120.454 121.223 -0.590 0.000 2.179 141 L HA 0.049 4.388 4.340 -0.001 0.000 0.208 141 L C 2.095 178.554 176.870 -0.684 0.000 1.096 141 L CA 1.296 55.785 54.840 -0.586 0.000 0.779 141 L CB -0.407 41.394 42.059 -0.430 0.000 0.922 141 L HN 0.434 nan 8.230 nan 0.000 0.443 142 I N -1.332 118.869 120.570 -0.614 0.000 2.315 142 I HA -0.267 3.903 4.170 -0.001 0.000 0.248 142 I C 2.077 177.890 176.117 -0.506 0.000 1.117 142 I CA 1.452 62.419 61.300 -0.555 0.000 1.404 142 I CB -0.551 36.949 38.000 -0.834 0.000 1.071 142 I HN 0.192 nan 8.210 nan 0.000 0.419 143 T N 0.386 114.582 114.554 -0.597 0.000 2.821 143 T HA -0.187 4.162 4.350 -0.001 0.000 0.267 143 T C 1.921 176.043 174.700 -0.962 0.000 1.046 143 T CA 1.162 62.803 62.100 -0.764 0.000 1.139 143 T CB -0.126 68.219 68.868 -0.871 0.000 0.871 143 T HN 0.276 nan 8.240 nan 0.000 0.454 144 K N 0.254 120.167 120.400 -0.812 0.000 2.009 144 K HA -0.210 4.109 4.320 -0.001 0.000 0.210 144 K C 2.185 178.609 176.600 -0.293 0.000 1.049 144 K CA 1.558 57.474 56.287 -0.618 0.000 0.929 144 K CB -0.140 32.064 32.500 -0.492 0.000 0.714 144 K HN 0.365 nan 8.250 nan 0.000 0.440 145 H N 0.493 119.432 119.070 -0.218 0.000 2.423 145 H HA -0.021 4.534 4.556 -0.001 0.000 0.297 145 H C 1.937 177.216 175.328 -0.082 0.000 1.075 145 H CA 0.992 56.975 56.048 -0.109 0.000 1.342 145 H CB 0.063 29.754 29.762 -0.117 0.000 1.395 145 H HN 0.239 nan 8.280 nan 0.000 0.530 146 K N -0.269 120.101 120.400 -0.050 0.000 2.001 146 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 146 K C 2.002 178.688 176.600 0.145 0.000 1.048 146 K CA 1.067 57.354 56.287 -0.001 0.000 0.932 146 K CB -0.049 32.399 32.500 -0.087 0.000 0.715 146 K HN 0.240 nan 8.250 nan 0.000 0.437 147 W N 1.678 122.880 121.300 -0.164 0.000 2.402 147 W HA -0.070 4.589 4.660 -0.001 0.000 0.286 147 W C 1.777 178.316 176.519 0.033 0.000 1.221 147 W CA 0.556 57.805 57.345 -0.160 0.000 1.257 147 W CB -0.672 28.482 29.460 -0.510 0.000 1.120 147 W HN 0.258 nan 8.180 nan 0.000 0.551 148 E N -0.213 120.164 120.200 0.295 0.000 2.072 148 E HA -0.211 4.138 4.350 -0.001 0.000 0.191 148 E C 1.999 178.712 176.600 0.188 0.000 0.985 148 E CA 1.269 57.844 56.400 0.292 0.000 0.801 148 E CB -0.216 29.644 29.700 0.266 0.000 0.750 148 E HN 0.330 nan 8.360 nan 0.000 0.452 149 Q N -0.624 119.261 119.800 0.141 0.000 2.297 149 Q HA 0.005 4.344 4.340 -0.001 0.000 0.204 149 Q C 1.534 177.586 176.000 0.086 0.000 0.962 149 Q CA 0.934 56.791 55.803 0.090 0.000 0.879 149 Q CB 0.280 29.054 28.738 0.061 0.000 0.947 149 Q HN 0.156 nan 8.270 nan 0.000 0.462 150 A N -0.221 122.665 122.820 0.111 0.000 2.308 150 A HA 0.350 4.669 4.320 -0.001 0.000 0.217 150 A C 1.273 178.904 177.584 0.078 0.000 1.216 150 A CA 0.473 52.559 52.037 0.080 0.000 0.864 150 A CB -0.151 18.895 19.000 0.077 0.000 0.902 150 A HN 0.349 nan 8.150 nan 0.000 0.499 151 G N 0.522 109.391 108.800 0.116 0.000 2.305 151 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.287 151 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.287 151 G C 0.594 175.560 174.900 0.111 0.000 1.036 151 G CA 0.962 46.130 45.100 0.113 0.000 0.887 151 G HN 0.662 nan 8.290 nan 0.000 0.505 152 E N 0.033 120.323 120.200 0.150 0.000 2.150 152 E HA 0.188 4.537 4.350 -0.001 0.000 0.193 152 E C 2.624 179.362 176.600 0.230 0.000 0.985 152 E CA 2.020 58.468 56.400 0.078 0.000 0.814 152 E CB -0.496 29.109 29.700 -0.159 0.000 0.752 152 E HN 0.938 nan 8.360 nan 0.000 0.466 153 A N 0.777 123.826 122.820 0.381 0.000 1.933 153 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 153 A C 2.040 179.649 177.584 0.043 0.000 1.175 153 A CA 1.626 53.760 52.037 0.161 0.000 0.628 153 A CB -0.513 18.476 19.000 -0.019 0.000 0.814 153 A HN 0.377 nan 8.150 nan 0.000 0.444 154 E N -0.800 119.437 120.200 0.061 0.000 2.072 154 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 154 E C 2.367 178.988 176.600 0.035 0.000 0.985 154 E CA 0.658 57.077 56.400 0.033 0.000 0.801 154 E CB -0.181 29.540 29.700 0.035 0.000 0.750 154 E HN 0.431 nan 8.360 nan 0.000 0.452 155 R N 0.885 121.408 120.500 0.039 0.000 2.070 155 R HA -0.108 4.232 4.340 -0.001 0.000 0.233 155 R C 2.492 178.825 176.300 0.054 0.000 1.137 155 R CA 0.843 56.960 56.100 0.028 0.000 0.945 155 R CB -0.552 29.742 30.300 -0.010 0.000 0.845 155 R HN 0.240 nan 8.270 nan 0.000 0.430 156 L N 0.543 121.802 121.223 0.060 0.000 1.989 156 L HA -0.243 4.096 4.340 -0.001 0.000 0.211 156 L C 2.793 179.737 176.870 0.122 0.000 1.071 156 L CA 1.560 56.461 54.840 0.102 0.000 0.749 156 L CB -0.387 41.747 42.059 0.125 0.000 0.890 156 L HN 0.254 nan 8.230 nan 0.000 0.431 157 R N -0.463 120.066 120.500 0.048 0.000 2.103 157 R HA -0.221 4.118 4.340 -0.001 0.000 0.242 157 R C 2.198 178.519 176.300 0.035 0.000 1.142 157 R CA 1.640 57.751 56.100 0.019 0.000 0.960 157 R CB -0.273 30.017 30.300 -0.017 0.000 0.858 157 R HN 0.497 nan 8.270 nan 0.000 0.439 158 A N -0.156 122.696 122.820 0.053 0.000 1.933 158 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 158 A C 1.963 179.594 177.584 0.078 0.000 1.175 158 A CA 1.412 53.479 52.037 0.051 0.000 0.628 158 A CB -0.763 18.268 19.000 0.053 0.000 0.814 158 A HN 0.637 nan 8.150 nan 0.000 0.444 159 Y N 0.499 120.798 120.300 -0.002 0.000 2.163 159 Y HA -0.112 4.437 4.550 -0.001 0.000 0.288 159 Y C 1.905 177.814 175.900 0.015 0.000 1.136 159 Y CA 1.728 59.832 58.100 0.006 0.000 1.147 159 Y CB -0.395 38.060 38.460 -0.008 0.000 0.987 159 Y HN 0.195 nan 8.280 nan 0.000 0.509 160 L N 0.407 121.567 121.223 -0.105 0.000 1.989 160 L HA -0.244 4.095 4.340 -0.001 0.000 0.211 160 L C 2.269 179.023 176.870 -0.194 0.000 1.071 160 L CA 2.281 56.996 54.840 -0.208 0.000 0.749 160 L CB -0.653 41.385 42.059 -0.035 0.000 0.890 160 L HN 0.361 nan 8.230 nan 0.000 0.431 161 E N -0.517 119.620 120.200 -0.104 0.000 2.385 161 E HA 0.033 4.383 4.350 -0.001 0.000 0.194 161 E C 1.785 178.337 176.600 -0.080 0.000 1.013 161 E CA 0.554 56.906 56.400 -0.080 0.000 0.866 161 E CB -0.001 29.672 29.700 -0.046 0.000 0.832 161 E HN 0.511 nan 8.360 nan 0.000 0.500 162 G N 1.468 110.216 108.800 -0.087 0.000 2.568 162 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.212 162 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.212 162 G C 1.454 176.317 174.900 -0.062 0.000 1.821 162 G CA 0.526 45.594 45.100 -0.054 0.000 0.904 162 G HN 0.047 nan 8.290 nan 0.000 0.566 163 T N 0.278 114.810 114.554 -0.037 0.000 2.665 163 T HA -0.239 4.110 4.350 -0.001 0.000 0.268 163 T C 2.311 177.008 174.700 -0.004 0.000 1.035 163 T CA 1.555 63.704 62.100 0.083 0.000 1.151 163 T CB -0.662 68.314 68.868 0.180 0.000 0.862 163 T HN 0.370 nan 8.240 nan 0.000 0.438 164 c N 1.891 120.222 118.600 -0.449 0.000 2.413 164 c HA -0.100 4.470 4.570 -0.001 0.000 0.277 164 c C 2.913 176.957 174.090 -0.076 0.000 1.228 164 c CA 1.269 57.388 56.329 -0.349 0.000 1.731 164 c CB -1.320 40.812 42.510 -0.629 0.000 2.042 164 c HN 0.531 nan 8.230 nan 0.000 0.468 165 V N -0.269 119.581 119.914 -0.108 0.000 2.307 165 V HA -0.169 3.951 4.120 -0.001 0.000 0.245 165 V C 2.244 178.302 176.094 -0.059 0.000 1.045 165 V CA 2.442 64.707 62.300 -0.058 0.000 1.024 165 V CB -1.351 30.432 31.823 -0.066 0.000 0.651 165 V HN 0.615 nan 8.190 nan 0.000 0.449 166 E N -0.407 119.748 120.200 -0.076 0.000 2.077 166 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 166 E C 1.849 178.301 176.600 -0.247 0.000 0.989 166 E CA 1.884 58.191 56.400 -0.155 0.000 0.800 166 E CB -0.276 29.320 29.700 -0.173 0.000 0.746 166 E HN 0.781 nan 8.360 nan 0.000 0.452 167 W N 0.428 121.595 121.300 -0.221 0.000 2.519 167 W HA -0.042 4.617 4.660 -0.001 0.000 0.266 167 W C 2.001 178.135 176.519 -0.641 0.000 1.253 167 W CA 0.063 57.144 57.345 -0.440 0.000 1.274 167 W CB -0.057 29.218 29.460 -0.309 0.000 1.114 167 W HN 0.143 nan 8.180 nan 0.000 0.596 168 L N 0.939 122.124 121.223 -0.062 0.000 2.056 168 L HA -0.057 4.283 4.340 -0.001 0.000 0.207 168 L C 2.225 179.051 176.870 -0.072 0.000 1.078 168 L CA 1.849 56.706 54.840 0.028 0.000 0.749 168 L CB -0.808 41.299 42.059 0.080 0.000 0.901 168 L HN -0.112 nan 8.230 nan 0.000 0.433 169 R N -0.566 119.858 120.500 -0.126 0.000 2.073 169 R HA -0.172 4.168 4.340 -0.001 0.000 0.234 169 R C 2.469 178.661 176.300 -0.180 0.000 1.134 169 R CA 1.759 57.773 56.100 -0.144 0.000 0.952 169 R CB -0.533 29.680 30.300 -0.144 0.000 0.850 169 R HN 0.378 nan 8.270 nan 0.000 0.433 170 R N 0.070 120.414 120.500 -0.261 0.000 2.105 170 R HA -0.188 4.152 4.340 -0.001 0.000 0.239 170 R C 1.666 177.911 176.300 -0.092 0.000 1.135 170 R CA 1.576 57.524 56.100 -0.253 0.000 0.967 170 R CB -0.191 29.839 30.300 -0.451 0.000 0.861 170 R HN 0.224 nan 8.270 nan 0.000 0.442 171 Y N 0.711 121.003 120.300 -0.013 0.000 2.242 171 Y HA -0.091 4.459 4.550 -0.001 0.000 0.291 171 Y C 2.109 177.757 175.900 -0.420 0.000 1.137 171 Y CA 0.735 58.795 58.100 -0.067 0.000 1.181 171 Y CB -0.487 37.970 38.460 -0.006 0.000 0.989 171 Y HN 0.036 nan 8.280 nan 0.000 0.527 172 L N -0.282 120.826 121.223 -0.192 0.000 2.201 172 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 172 L C 2.575 179.270 176.870 -0.292 0.000 1.105 172 L CA 1.191 55.832 54.840 -0.332 0.000 0.775 172 L CB -0.339 41.523 42.059 -0.328 0.000 0.913 172 L HN 0.096 nan 8.230 nan 0.000 0.440 173 K N 0.246 120.526 120.400 -0.200 0.000 2.021 173 K HA -0.112 4.207 4.320 -0.001 0.000 0.205 173 K C 1.792 178.313 176.600 -0.132 0.000 1.047 173 K CA 1.171 57.369 56.287 -0.148 0.000 0.943 173 K CB 0.049 32.480 32.500 -0.115 0.000 0.725 173 K HN 0.255 nan 8.250 nan 0.000 0.439 174 N N 0.118 118.764 118.700 -0.091 0.000 2.244 174 N HA -0.089 4.651 4.740 -0.001 0.000 0.183 174 N C 1.394 176.847 175.510 -0.095 0.000 1.016 174 N CA 1.340 54.390 53.050 0.001 0.000 0.866 174 N CB -0.232 38.369 38.487 0.191 0.000 0.980 174 N HN 0.338 nan 8.380 nan 0.000 0.430 175 G N 0.653 109.147 108.800 -0.508 0.000 3.605 175 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.277 175 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.277 175 G C 1.140 175.671 174.900 -0.614 0.000 1.093 175 G CA -0.246 44.275 45.100 -0.965 0.000 0.821 175 G HN 0.326 nan 8.290 nan 0.000 0.532 176 N N 1.751 120.240 118.700 -0.352 0.000 2.137 176 N HA -0.215 4.524 4.740 -0.001 0.000 0.190 176 N C 2.138 177.565 175.510 -0.139 0.000 1.017 176 N CA 1.633 54.549 53.050 -0.223 0.000 0.859 176 N CB -0.468 37.931 38.487 -0.146 0.000 1.002 176 N HN 0.177 nan 8.380 nan 0.000 0.428 177 A N -0.192 122.565 122.820 -0.106 0.000 2.070 177 A HA -0.059 4.260 4.320 -0.001 0.000 0.220 177 A C 2.232 179.792 177.584 -0.039 0.000 1.159 177 A CA 1.893 53.904 52.037 -0.042 0.000 0.656 177 A CB -0.657 18.338 19.000 -0.009 0.000 0.800 177 A HN 0.520 nan 8.150 nan 0.000 0.453 178 T N -0.741 113.756 114.554 -0.093 0.000 3.045 178 T HA 0.180 4.529 4.350 -0.001 0.000 0.239 178 T C 1.709 176.354 174.700 -0.091 0.000 1.008 178 T CA 0.730 62.788 62.100 -0.070 0.000 1.143 178 T CB -0.182 68.709 68.868 0.037 0.000 0.894 178 T HN 0.309 nan 8.240 nan 0.000 0.451 179 L N 0.893 122.030 121.223 -0.144 0.000 2.217 179 L HA 0.198 4.537 4.340 -0.001 0.000 0.211 179 L C 1.693 178.645 176.870 0.137 0.000 1.107 179 L CA 0.894 55.735 54.840 0.002 0.000 0.783 179 L CB -0.320 41.624 42.059 -0.192 0.000 0.919 179 L HN 0.195 nan 8.230 nan 0.000 0.442 180 L N 0.387 121.634 121.223 0.039 0.000 2.653 180 L HA 0.127 4.467 4.340 -0.001 0.000 0.231 180 L C 1.188 178.142 176.870 0.140 0.000 1.153 180 L CA -0.160 54.738 54.840 0.097 0.000 0.933 180 L CB -0.364 41.701 42.059 0.009 0.000 1.175 180 L HN 0.317 nan 8.230 nan 0.000 0.473 181 R N -0.500 120.106 120.500 0.176 0.000 2.549 181 R HA 0.500 4.840 4.340 -0.001 0.000 0.259 181 R C -0.851 175.634 176.300 0.308 0.000 1.095 181 R CA -0.298 55.912 56.100 0.183 0.000 1.148 181 R CB 1.153 31.523 30.300 0.118 0.000 1.181 181 R HN -0.210 nan 8.270 nan 0.000 0.571 182 T N 0.959 115.675 114.554 0.270 0.000 2.928 182 T HA 0.233 4.582 4.350 -0.001 0.000 0.296 182 T C -1.693 173.194 174.700 0.312 0.000 1.000 182 T CA -0.704 61.595 62.100 0.332 0.000 0.989 182 T CB 1.433 70.446 68.868 0.243 0.000 1.005 182 T HN 0.491 nan 8.240 nan 0.000 0.442 183 D N 2.195 122.833 120.400 0.397 0.000 2.381 183 D HA 0.367 5.007 4.640 -0.001 0.000 0.235 183 D C -0.175 176.261 176.300 0.226 0.000 1.068 183 D CA -0.275 53.894 54.000 0.282 0.000 0.832 183 D CB 1.499 42.468 40.800 0.282 0.000 1.101 183 D HN 0.324 nan 8.370 nan 0.000 0.515 184 S N 3.652 119.435 115.700 0.139 0.000 2.533 184 S HA 0.240 4.709 4.470 -0.001 0.000 0.282 184 S C -2.087 172.517 174.600 0.006 0.000 1.304 184 S CA -0.939 57.282 58.200 0.035 0.000 1.063 184 S CB 0.631 63.871 63.200 0.066 0.000 0.881 184 S HN 0.350 nan 8.310 nan 0.000 0.493 185 P HA 0.217 nan 4.420 nan 0.000 0.271 185 P C -0.991 176.346 177.300 0.062 0.000 1.218 185 P CA -0.394 62.727 63.100 0.034 0.000 0.780 185 P CB 0.524 32.099 31.700 -0.209 0.000 0.901 186 K N 1.508 121.991 120.400 0.139 0.000 2.339 186 K HA 0.651 4.970 4.320 -0.001 0.000 0.264 186 K C -0.339 176.359 176.600 0.162 0.000 0.986 186 K CA -0.594 55.767 56.287 0.123 0.000 0.866 186 K CB 1.766 34.342 32.500 0.127 0.000 1.103 186 K HN 0.499 nan 8.250 nan 0.000 0.441 187 A N 2.978 125.872 122.820 0.122 0.000 2.322 187 A HA 0.693 5.013 4.320 -0.001 0.000 0.327 187 A C -0.974 176.730 177.584 0.200 0.000 1.134 187 A CA -0.538 51.575 52.037 0.127 0.000 0.831 187 A CB 0.831 19.850 19.000 0.032 0.000 1.288 187 A HN 0.946 nan 8.150 nan 0.000 0.472 188 H N -1.794 117.378 119.070 0.171 0.000 3.024 188 H HA 0.587 5.142 4.556 -0.001 0.000 0.324 188 H C -2.278 173.217 175.328 0.279 0.000 1.347 188 H CA -0.722 55.429 56.048 0.172 0.000 1.182 188 H CB 0.606 30.445 29.762 0.129 0.000 1.889 188 H HN 0.520 nan 8.280 nan 0.000 0.528 189 V N 1.914 122.070 119.914 0.403 0.000 2.628 189 V HA 0.449 4.569 4.120 -0.001 0.000 0.306 189 V C 0.497 176.903 176.094 0.520 0.000 1.045 189 V CA -0.354 62.208 62.300 0.438 0.000 0.905 189 V CB 1.606 33.714 31.823 0.476 0.000 0.997 189 V HN 0.988 nan 8.190 nan 0.000 0.436 190 T N -0.176 114.622 114.554 0.407 0.000 2.918 190 T HA 0.560 4.910 4.350 -0.001 0.000 0.286 190 T C -0.737 173.925 174.700 -0.062 0.000 1.026 190 T CA -0.602 61.636 62.100 0.230 0.000 1.031 190 T CB 1.809 70.796 68.868 0.199 0.000 1.046 190 T HN 0.764 nan 8.240 nan 0.000 0.479 191 H N 1.208 120.056 119.070 -0.371 0.000 2.547 191 H HA 0.369 4.924 4.556 -0.001 0.000 0.342 191 H C -1.241 173.683 175.328 -0.673 0.000 1.048 191 H CA -0.543 55.111 56.048 -0.656 0.000 1.204 191 H CB 0.968 30.140 29.762 -0.984 0.000 1.493 191 H HN 0.720 nan 8.280 nan 0.000 0.511 192 H N 2.636 121.535 119.070 -0.285 0.000 2.689 192 H HA 0.154 4.709 4.556 -0.001 0.000 0.346 192 H C 0.055 175.269 175.328 -0.190 0.000 1.037 192 H CA -0.561 55.418 56.048 -0.116 0.000 1.234 192 H CB 1.924 31.606 29.762 -0.134 0.000 1.572 192 H HN 0.652 nan 8.280 nan 0.000 0.524 193 S N 3.794 119.544 115.700 0.084 0.000 2.585 193 S HA 0.457 4.926 4.470 -0.001 0.000 0.273 193 S C 0.296 174.881 174.600 -0.025 0.000 1.339 193 S CA -0.634 57.579 58.200 0.022 0.000 1.028 193 S CB 1.522 64.758 63.200 0.061 0.000 0.906 193 S HN 0.559 nan 8.310 nan 0.000 0.528 194 R N 1.060 121.528 120.500 -0.054 0.000 2.807 194 R HA 0.477 4.817 4.340 -0.001 0.000 0.276 194 R C -2.758 173.517 176.300 -0.040 0.000 0.979 194 R CA -2.326 53.739 56.100 -0.058 0.000 0.928 194 R CB 1.736 31.982 30.300 -0.090 0.000 1.191 194 R HN 0.546 nan 8.270 nan 0.000 0.471 195 P HA 0.105 nan 4.420 nan 0.000 0.252 195 P C -0.723 176.561 177.300 -0.027 0.000 1.727 195 P CA 0.562 63.647 63.100 -0.025 0.000 1.134 195 P CB 0.232 31.918 31.700 -0.022 0.000 1.876 196 E N 1.807 121.991 120.200 -0.026 0.000 2.537 196 E HA -0.048 4.301 4.350 -0.001 0.000 0.145 196 E C -0.770 175.814 176.600 -0.026 0.000 0.976 196 E CA -0.094 56.292 56.400 -0.024 0.000 1.302 196 E CB -1.056 28.626 29.700 -0.029 0.000 0.857 196 E HN 0.191 nan 8.360 nan 0.000 0.377 197 D N 0.375 120.761 120.400 -0.024 0.000 2.911 197 D HA -0.198 4.441 4.640 -0.001 0.000 0.227 197 D C -0.485 175.789 176.300 -0.043 0.000 1.164 197 D CA 1.455 55.442 54.000 -0.022 0.000 0.782 197 D CB -0.331 40.463 40.800 -0.010 0.000 1.094 197 D HN 0.084 nan 8.370 nan 0.000 0.425 198 K N -0.269 120.091 120.400 -0.065 0.000 2.156 198 K HA 0.727 5.046 4.320 -0.001 0.000 0.254 198 K C -0.727 175.777 176.600 -0.160 0.000 0.950 198 K CA -0.726 55.495 56.287 -0.109 0.000 0.849 198 K CB 1.958 34.395 32.500 -0.104 0.000 1.100 198 K HN -0.069 nan 8.250 nan 0.000 0.434 199 V N 1.875 121.635 119.914 -0.257 0.000 2.604 199 V HA 0.436 4.556 4.120 -0.001 0.000 0.305 199 V C -0.654 175.142 176.094 -0.496 0.000 1.043 199 V CA -0.797 61.247 62.300 -0.427 0.000 0.888 199 V CB 2.282 33.757 31.823 -0.579 0.000 0.995 199 V HN 0.776 nan 8.190 nan 0.000 0.429 200 T N 6.233 120.488 114.554 -0.498 0.000 2.749 200 T HA 0.618 4.967 4.350 -0.001 0.000 0.287 200 T C -0.435 173.961 174.700 -0.505 0.000 0.970 200 T CA -0.181 61.673 62.100 -0.409 0.000 0.980 200 T CB 0.464 69.204 68.868 -0.213 0.000 0.924 200 T HN 0.339 nan 8.240 nan 0.000 0.456 201 L N 3.847 124.743 121.223 -0.545 0.000 2.305 201 L HA 0.609 4.948 4.340 -0.001 0.000 0.284 201 L C 0.290 177.027 176.870 -0.221 0.000 1.013 201 L CA -0.810 53.743 54.840 -0.478 0.000 0.819 201 L CB 1.519 43.143 42.059 -0.725 0.000 1.227 201 L HN 0.390 nan 8.230 nan 0.000 0.417 202 R N 2.650 123.165 120.500 0.026 0.000 2.437 202 R HA 0.456 4.796 4.340 -0.001 0.000 0.310 202 R C -1.303 175.157 176.300 0.267 0.000 0.955 202 R CA -0.424 55.738 56.100 0.104 0.000 0.851 202 R CB 1.657 31.867 30.300 -0.151 0.000 1.161 202 R HN 0.697 nan 8.270 nan 0.000 0.446 203 c N 6.380 125.184 118.600 0.340 0.000 2.285 203 c HA 0.520 5.089 4.570 -0.001 0.000 0.335 203 c C -0.973 173.131 174.090 0.023 0.000 1.267 203 c CA -0.562 55.871 56.329 0.174 0.000 1.762 203 c CB -0.542 41.961 42.510 -0.012 0.000 2.365 203 c HN 0.876 nan 8.230 nan 0.000 0.527 204 W N 4.170 125.416 121.300 -0.090 0.000 2.520 204 W HA 0.614 5.274 4.660 -0.001 0.000 0.323 204 W C -0.077 176.419 176.519 -0.038 0.000 1.062 204 W CA -0.393 56.902 57.345 -0.083 0.000 1.215 204 W CB 1.458 30.674 29.460 -0.407 0.000 1.340 204 W HN 0.874 nan 8.180 nan 0.000 0.516 205 A N 4.833 127.872 122.820 0.365 0.000 2.332 205 A HA 0.872 5.191 4.320 -0.001 0.000 0.300 205 A C -1.276 176.641 177.584 0.555 0.000 1.153 205 A CA -0.524 51.707 52.037 0.323 0.000 0.764 205 A CB 0.449 19.537 19.000 0.147 0.000 1.174 205 A HN 0.675 nan 8.150 nan 0.000 0.467 206 L N 0.979 122.477 121.223 0.458 0.000 2.303 206 L HA 0.831 5.171 4.340 -0.001 0.000 0.256 206 L C 1.248 178.293 176.870 0.292 0.000 1.034 206 L CA -0.588 54.472 54.840 0.367 0.000 0.832 206 L CB 1.515 43.728 42.059 0.256 0.000 1.403 206 L HN 1.159 nan 8.230 nan 0.000 0.419 207 G N 0.828 109.688 108.800 0.099 0.000 2.258 207 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.274 207 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.274 207 G C -0.301 174.675 174.900 0.127 0.000 1.021 207 G CA 0.896 46.034 45.100 0.062 0.000 0.798 207 G HN 0.571 nan 8.290 nan 0.000 0.507 208 F N -1.834 118.198 119.950 0.136 0.000 2.483 208 F HA 0.883 5.409 4.527 -0.001 0.000 0.329 208 F C -0.308 175.751 175.800 0.431 0.000 1.064 208 F CA -2.814 55.265 58.000 0.131 0.000 0.986 208 F CB 1.352 40.252 39.000 -0.166 0.000 1.218 208 F HN 0.166 nan 8.300 nan 0.000 0.484 209 Y N 2.207 122.846 120.300 0.565 0.000 2.474 209 Y HA 0.429 4.978 4.550 -0.001 0.000 0.326 209 Y C -2.892 173.328 175.900 0.533 0.000 1.160 209 Y CA -2.240 56.203 58.100 0.572 0.000 1.056 209 Y CB 2.149 40.837 38.460 0.381 0.000 1.330 209 Y HN 0.533 nan 8.280 nan 0.000 0.447 210 P HA 0.130 nan 4.420 nan 0.000 0.280 210 P C -0.038 177.215 177.300 -0.078 0.000 1.278 210 P CA 0.680 63.373 63.100 -0.680 0.000 0.787 210 P CB 0.732 32.089 31.700 -0.571 0.000 1.163 211 A N -0.842 121.672 122.820 -0.509 0.000 2.014 211 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 211 A C 0.992 178.548 177.584 -0.047 0.000 1.163 211 A CA 0.983 52.690 52.037 -0.550 0.000 0.652 211 A CB -1.247 16.954 19.000 -1.331 0.000 0.808 211 A HN 0.548 nan 8.150 nan 0.000 0.449 212 D N -0.151 120.169 120.400 -0.134 0.000 2.450 212 D HA 0.348 4.987 4.640 -0.001 0.000 0.247 212 D C -0.473 175.787 176.300 -0.067 0.000 1.162 212 D CA 0.673 54.607 54.000 -0.110 0.000 0.879 212 D CB 0.122 40.824 40.800 -0.164 0.000 1.163 212 D HN 0.316 nan 8.370 nan 0.000 0.472 213 I N 1.804 122.340 120.570 -0.056 0.000 2.908 213 I HA 0.284 4.453 4.170 -0.001 0.000 0.300 213 I C -1.354 174.736 176.117 -0.044 0.000 1.385 213 I CA -0.399 60.855 61.300 -0.076 0.000 1.004 213 I CB 2.195 40.008 38.000 -0.311 0.000 1.309 213 I HN 0.222 nan 8.210 nan 0.000 0.449 214 T N 6.665 121.233 114.554 0.023 0.000 2.841 214 T HA 0.612 4.961 4.350 -0.001 0.000 0.285 214 T C -0.927 173.856 174.700 0.137 0.000 0.991 214 T CA -0.341 61.807 62.100 0.081 0.000 0.966 214 T CB 1.287 70.209 68.868 0.090 0.000 0.962 214 T HN 0.295 nan 8.240 nan 0.000 0.438 215 L N 3.769 125.029 121.223 0.063 0.000 2.343 215 L HA 0.668 5.007 4.340 -0.001 0.000 0.278 215 L C 0.056 176.958 176.870 0.053 0.000 0.996 215 L CA -0.518 54.332 54.840 0.016 0.000 0.831 215 L CB 1.864 43.903 42.059 -0.034 0.000 1.232 215 L HN 0.785 nan 8.230 nan 0.000 0.413 216 T N -1.435 113.160 114.554 0.068 0.000 2.928 216 T HA 0.446 4.796 4.350 -0.001 0.000 0.296 216 T C -1.141 173.628 174.700 0.115 0.000 1.000 216 T CA -0.584 61.597 62.100 0.135 0.000 0.989 216 T CB 0.737 69.718 68.868 0.188 0.000 1.005 216 T HN 0.314 nan 8.240 nan 0.000 0.442 217 W N 2.202 123.602 121.300 0.166 0.000 2.272 217 W HA 0.584 5.243 4.660 -0.001 0.000 0.318 217 W C 0.657 177.312 176.519 0.227 0.000 1.255 217 W CA -0.106 57.352 57.345 0.189 0.000 1.200 217 W CB 1.340 30.895 29.460 0.158 0.000 1.170 217 W HN 0.751 nan 8.180 nan 0.000 0.549 218 Q N 1.878 121.992 119.800 0.523 0.000 2.297 218 Q HA 0.775 5.115 4.340 -0.001 0.000 0.269 218 Q C -1.743 174.433 176.000 0.294 0.000 1.051 218 Q CA -1.005 55.024 55.803 0.377 0.000 0.869 218 Q CB 1.916 30.893 28.738 0.399 0.000 1.346 218 Q HN 0.416 nan 8.270 nan 0.000 0.457 219 L N 2.221 123.522 121.223 0.130 0.000 2.737 219 L HA 0.369 4.708 4.340 -0.001 0.000 0.261 219 L C -1.397 175.448 176.870 -0.042 0.000 0.949 219 L CA 0.367 55.170 54.840 -0.061 0.000 0.952 219 L CB 0.814 42.745 42.059 -0.213 0.000 1.337 219 L HN 0.961 nan 8.230 nan 0.000 0.430 220 N N 3.559 122.232 118.700 -0.046 0.000 2.829 220 N HA -0.173 4.567 4.740 -0.001 0.000 0.250 220 N C 0.910 176.417 175.510 -0.005 0.000 1.090 220 N CA 0.924 53.948 53.050 -0.043 0.000 0.781 220 N CB -0.996 37.452 38.487 -0.065 0.000 1.124 220 N HN 1.439 nan 8.380 nan 0.000 0.559 221 G N 0.138 108.955 108.800 0.029 0.000 2.162 221 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.260 221 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.260 221 G C -0.252 174.662 174.900 0.022 0.000 0.976 221 G CA 0.815 45.933 45.100 0.029 0.000 0.655 221 G HN 0.780 nan 8.290 nan 0.000 0.533 222 E N 0.485 120.706 120.200 0.034 0.000 2.158 222 E HA 0.619 4.969 4.350 -0.001 0.000 0.271 222 E C -0.324 176.321 176.600 0.074 0.000 0.911 222 E CA -0.972 55.450 56.400 0.037 0.000 0.767 222 E CB 1.640 31.356 29.700 0.027 0.000 1.120 222 E HN 0.379 nan 8.360 nan 0.000 0.405 223 E N 2.331 122.571 120.200 0.068 0.000 2.376 223 E HA 0.005 4.355 4.350 -0.001 0.000 0.266 223 E C -0.173 176.498 176.600 0.117 0.000 1.009 223 E CA -0.141 56.322 56.400 0.105 0.000 0.902 223 E CB 0.661 30.402 29.700 0.069 0.000 0.972 223 E HN 0.452 nan 8.360 nan 0.000 0.439 224 L N 4.760 126.087 121.223 0.175 0.000 2.848 224 L HA 0.113 4.452 4.340 -0.001 0.000 0.240 224 L C 1.523 178.476 176.870 0.138 0.000 1.232 224 L CA 0.296 55.233 54.840 0.161 0.000 1.031 224 L CB -0.612 41.578 42.059 0.218 0.000 1.338 224 L HN 0.646 nan 8.230 nan 0.000 0.509 225 I N -2.298 118.343 120.570 0.118 0.000 2.462 225 I HA -0.374 3.795 4.170 -0.001 0.000 0.259 225 I C 2.198 178.352 176.117 0.062 0.000 1.156 225 I CA 1.631 62.985 61.300 0.090 0.000 1.417 225 I CB -0.181 37.853 38.000 0.057 0.000 1.088 225 I HN 0.513 nan 8.210 nan 0.000 0.442 226 Q N 1.375 121.208 119.800 0.055 0.000 2.123 226 Q HA -0.183 4.156 4.340 -0.001 0.000 0.199 226 Q C 0.601 176.621 176.000 0.034 0.000 0.966 226 Q CA 1.992 57.817 55.803 0.037 0.000 0.845 226 Q CB 0.074 28.831 28.738 0.033 0.000 0.907 226 Q HN 0.742 nan 8.270 nan 0.000 0.439 227 D N -0.274 120.153 120.400 0.045 0.000 2.424 227 D HA 0.159 4.798 4.640 -0.001 0.000 0.220 227 D C -0.335 175.978 176.300 0.021 0.000 1.150 227 D CA -0.013 54.002 54.000 0.026 0.000 0.831 227 D CB 0.416 41.230 40.800 0.024 0.000 0.981 227 D HN 0.163 nan 8.370 nan 0.000 0.500 228 M N 1.399 121.030 119.600 0.052 0.000 2.314 228 M HA 0.231 4.710 4.480 -0.001 0.000 0.342 228 M C -0.494 175.835 176.300 0.047 0.000 1.171 228 M CA -0.299 55.046 55.300 0.076 0.000 1.098 228 M CB 1.528 34.215 32.600 0.144 0.000 1.559 228 M HN -0.109 nan 8.290 nan 0.000 0.459 229 E N 4.609 124.848 120.200 0.066 0.000 2.210 229 E HA 0.686 5.036 4.350 -0.001 0.000 0.266 229 E C -1.870 174.719 176.600 -0.019 0.000 0.883 229 E CA -0.561 55.867 56.400 0.048 0.000 0.761 229 E CB 1.262 31.034 29.700 0.120 0.000 1.156 229 E HN 0.691 nan 8.360 nan 0.000 0.412 230 L N 2.190 123.265 121.223 -0.247 0.000 2.503 230 L HA 0.722 5.062 4.340 -0.001 0.000 0.248 230 L C -0.809 175.590 176.870 -0.784 0.000 1.126 230 L CA -1.375 53.105 54.840 -0.601 0.000 0.929 230 L CB 1.387 43.251 42.059 -0.324 0.000 1.544 230 L HN 0.425 nan 8.230 nan 0.000 0.404 231 V N -3.052 116.325 119.914 -0.894 0.000 2.962 231 V HA 0.563 4.682 4.120 -0.001 0.000 0.313 231 V C -0.644 175.231 176.094 -0.365 0.000 1.099 231 V CA -0.776 61.143 62.300 -0.636 0.000 0.971 231 V CB 1.781 33.116 31.823 -0.812 0.000 1.028 231 V HN 0.766 nan 8.190 nan 0.000 0.430 232 E N 1.380 121.458 120.200 -0.203 0.000 2.398 232 E HA 0.258 4.608 4.350 -0.001 0.000 0.263 232 E C 0.001 176.566 176.600 -0.057 0.000 1.046 232 E CA -0.175 56.158 56.400 -0.111 0.000 0.908 232 E CB 0.548 30.206 29.700 -0.070 0.000 0.963 232 E HN 0.813 nan 8.360 nan 0.000 0.431 233 T N 3.449 118.002 114.554 -0.002 0.000 2.933 233 T HA 0.031 4.381 4.350 -0.001 0.000 0.306 233 T C 0.249 175.021 174.700 0.120 0.000 1.045 233 T CA 0.352 62.513 62.100 0.102 0.000 1.143 233 T CB 0.052 68.987 68.868 0.111 0.000 1.003 233 T HN 0.438 nan 8.240 nan 0.000 0.540 234 R N 2.589 123.209 120.500 0.199 0.000 2.725 234 R HA 0.528 4.867 4.340 -0.001 0.000 0.277 234 R C -3.329 173.131 176.300 0.268 0.000 0.987 234 R CA -2.515 53.711 56.100 0.210 0.000 0.901 234 R CB 1.260 31.640 30.300 0.134 0.000 1.207 234 R HN 0.276 nan 8.270 nan 0.000 0.463 235 P HA 0.043 nan 4.420 nan 0.000 0.271 235 P C -0.128 177.129 177.300 -0.071 0.000 1.216 235 P CA -0.047 63.031 63.100 -0.036 0.000 0.771 235 P CB 1.284 32.986 31.700 0.004 0.000 0.864 236 A N 2.726 125.439 122.820 -0.179 0.000 2.345 236 A HA 0.445 4.764 4.320 -0.001 0.000 0.225 236 A C 1.562 179.093 177.584 -0.087 0.000 1.243 236 A CA 0.528 52.511 52.037 -0.092 0.000 0.875 236 A CB -1.033 17.908 19.000 -0.099 0.000 0.929 236 A HN 0.690 nan 8.150 nan 0.000 0.502 237 G N 0.502 109.236 108.800 -0.109 0.000 2.176 237 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.253 237 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.253 237 G C 0.244 175.090 174.900 -0.091 0.000 0.979 237 G CA 0.796 45.848 45.100 -0.081 0.000 0.641 237 G HN 0.895 nan 8.290 nan 0.000 0.530 238 D N -1.405 118.921 120.400 -0.124 0.000 2.556 238 D HA 0.441 5.080 4.640 -0.001 0.000 0.237 238 D C 1.541 177.759 176.300 -0.138 0.000 1.296 238 D CA 0.741 54.677 54.000 -0.106 0.000 0.807 238 D CB -0.274 40.475 40.800 -0.084 0.000 1.084 238 D HN 1.531 nan 8.370 nan 0.000 0.510 239 G N 0.138 108.814 108.800 -0.207 0.000 2.195 239 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.224 239 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.224 239 G C 0.457 175.133 174.900 -0.373 0.000 0.990 239 G CA 0.311 45.268 45.100 -0.238 0.000 0.639 239 G HN 0.826 nan 8.290 nan 0.000 0.514 240 T N -1.322 112.979 114.554 -0.422 0.000 2.937 240 T HA 0.837 5.187 4.350 -0.001 0.000 0.283 240 T C -0.228 173.968 174.700 -0.840 0.000 1.012 240 T CA -0.807 61.047 62.100 -0.411 0.000 0.997 240 T CB 2.223 70.987 68.868 -0.173 0.000 1.136 240 T HN 0.480 nan 8.240 nan 0.000 0.551 241 F N 0.048 119.753 119.950 -0.408 0.000 2.611 241 F HA 0.690 5.217 4.527 -0.001 0.000 0.324 241 F C 0.081 175.324 175.800 -0.929 0.000 1.061 241 F CA -1.002 56.659 58.000 -0.564 0.000 0.954 241 F CB 2.232 40.944 39.000 -0.480 0.000 1.301 241 F HN 0.919 nan 8.300 nan 0.000 0.482 242 Q N 0.818 120.534 119.800 -0.140 0.000 2.501 242 Q HA 0.730 5.070 4.340 -0.001 0.000 0.288 242 Q C -1.855 174.390 176.000 0.408 0.000 1.051 242 Q CA -1.139 54.787 55.803 0.205 0.000 0.788 242 Q CB 3.630 32.535 28.738 0.278 0.000 1.469 242 Q HN 0.660 nan 8.270 nan 0.000 0.416 243 K N 0.773 121.460 120.400 0.479 0.000 2.607 243 K HA 0.465 4.784 4.320 -0.001 0.000 0.287 243 K C -2.056 174.646 176.600 0.169 0.000 0.996 243 K CA -0.550 55.878 56.287 0.235 0.000 0.876 243 K CB 1.867 34.489 32.500 0.202 0.000 1.496 243 K HN 0.875 nan 8.250 nan 0.000 0.415 244 W N 0.639 121.835 121.300 -0.174 0.000 3.217 244 W HA 0.780 5.439 4.660 -0.001 0.000 0.323 244 W C -2.114 174.273 176.519 -0.221 0.000 1.216 244 W CA -0.952 56.155 57.345 -0.396 0.000 1.194 244 W CB 1.334 30.109 29.460 -1.142 0.000 1.397 244 W HN 0.694 nan 8.180 nan 0.000 0.537 245 A N 2.535 125.548 122.820 0.322 0.000 2.398 245 A HA 0.738 5.057 4.320 -0.001 0.000 0.301 245 A C -0.703 177.258 177.584 0.628 0.000 1.041 245 A CA -0.433 51.821 52.037 0.362 0.000 0.711 245 A CB 1.624 20.773 19.000 0.247 0.000 1.240 245 A HN 0.915 nan 8.150 nan 0.000 0.420 246 S N 0.517 116.512 115.700 0.492 0.000 2.600 246 S HA 0.867 5.337 4.470 -0.001 0.000 0.300 246 S C -0.974 173.529 174.600 -0.162 0.000 1.087 246 S CA -0.762 57.537 58.200 0.166 0.000 0.965 246 S CB 1.733 64.993 63.200 0.101 0.000 1.089 246 S HN 1.829 nan 8.310 nan 0.000 0.496 247 V N 1.359 120.935 119.914 -0.562 0.000 2.808 247 V HA 0.590 4.709 4.120 -0.001 0.000 0.308 247 V C -1.366 174.391 176.094 -0.562 0.000 1.099 247 V CA -0.636 61.313 62.300 -0.585 0.000 0.920 247 V CB 2.161 33.451 31.823 -0.889 0.000 1.014 247 V HN 0.949 nan 8.190 nan 0.000 0.425 248 V N 7.079 126.762 119.914 -0.385 0.000 2.364 248 V HA 0.579 4.699 4.120 -0.001 0.000 0.272 248 V C 0.077 175.935 176.094 -0.394 0.000 1.036 248 V CA 0.008 62.095 62.300 -0.355 0.000 0.880 248 V CB 1.406 33.100 31.823 -0.216 0.000 0.991 248 V HN 0.859 nan 8.190 nan 0.000 0.460 249 V N 4.042 123.657 119.914 -0.499 0.000 3.113 249 V HA 0.796 4.915 4.120 -0.001 0.000 0.316 249 V C -2.689 173.246 176.094 -0.266 0.000 1.125 249 V CA -2.778 59.228 62.300 -0.489 0.000 1.026 249 V CB 2.307 33.493 31.823 -1.063 0.000 1.080 249 V HN 0.633 nan 8.190 nan 0.000 0.444 250 P HA 0.211 nan 4.420 nan 0.000 0.276 250 P C -0.351 176.916 177.300 -0.054 0.000 1.235 250 P CA -0.163 62.910 63.100 -0.044 0.000 0.772 250 P CB 1.014 32.738 31.700 0.040 0.000 0.871 251 L N 3.585 124.773 121.223 -0.058 0.000 2.578 251 L HA 0.232 4.572 4.340 -0.001 0.000 0.279 251 L C 1.423 178.296 176.870 0.004 0.000 1.227 251 L CA 2.227 57.046 54.840 -0.035 0.000 0.900 251 L CB -0.831 41.218 42.059 -0.016 0.000 1.144 251 L HN 0.850 nan 8.230 nan 0.000 0.496 252 G N 3.290 112.102 108.800 0.019 0.000 2.213 252 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.236 252 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.236 252 G C 0.647 175.528 174.900 -0.031 0.000 0.991 252 G CA 0.355 45.468 45.100 0.023 0.000 0.629 252 G HN 0.622 nan 8.290 nan 0.000 0.517 253 K N 0.856 121.238 120.400 -0.029 0.000 2.896 253 K HA 0.223 4.543 4.320 -0.001 0.000 0.210 253 K C 1.111 177.734 176.600 0.038 0.000 1.116 253 K CA 0.092 56.311 56.287 -0.114 0.000 1.050 253 K CB 0.493 33.091 32.500 0.165 0.000 0.812 253 K HN 0.508 nan 8.250 nan 0.000 0.462 254 E N 0.086 120.301 120.200 0.025 0.000 2.435 254 E HA -0.100 4.249 4.350 -0.001 0.000 0.195 254 E C 1.048 177.805 176.600 0.263 0.000 1.029 254 E CA 0.513 56.988 56.400 0.125 0.000 0.865 254 E CB 0.262 30.011 29.700 0.081 0.000 0.833 254 E HN 0.136 nan 8.360 nan 0.000 0.510 255 Q N -0.129 119.713 119.800 0.071 0.000 2.432 255 Q HA 0.006 4.345 4.340 -0.001 0.000 0.205 255 Q C 0.748 176.849 176.000 0.170 0.000 0.945 255 Q CA 0.608 56.466 55.803 0.091 0.000 0.924 255 Q CB -0.144 28.580 28.738 -0.024 0.000 1.016 255 Q HN 0.396 nan 8.270 nan 0.000 0.503 256 Y N -1.637 118.787 120.300 0.207 0.000 2.490 256 Y HA 0.104 4.653 4.550 -0.001 0.000 0.281 256 Y C -0.182 175.654 175.900 -0.107 0.000 1.174 256 Y CA -0.659 57.443 58.100 0.004 0.000 1.295 256 Y CB -0.197 38.180 38.460 -0.139 0.000 1.062 256 Y HN -0.055 nan 8.280 nan 0.000 0.522 257 Y N -0.076 120.403 120.300 0.299 0.000 2.377 257 Y HA 0.532 5.081 4.550 -0.001 0.000 0.339 257 Y C 0.504 176.672 175.900 0.446 0.000 1.011 257 Y CA -1.535 56.782 58.100 0.361 0.000 1.093 257 Y CB 1.621 40.245 38.460 0.272 0.000 1.201 257 Y HN -0.162 nan 8.280 nan 0.000 0.455 258 T N -1.087 113.783 114.554 0.526 0.000 2.912 258 T HA 0.450 4.799 4.350 -0.001 0.000 0.299 258 T C -1.147 173.392 174.700 -0.268 0.000 1.052 258 T CA -0.858 61.313 62.100 0.118 0.000 0.996 258 T CB 1.117 69.944 68.868 -0.069 0.000 1.070 258 T HN 0.828 nan 8.240 nan 0.000 0.465 259 c N 4.577 122.687 118.600 -0.817 0.000 2.295 259 c HA 0.576 5.146 4.570 -0.001 0.000 0.331 259 c C -0.258 173.394 174.090 -0.730 0.000 1.280 259 c CA -0.383 55.285 56.329 -1.101 0.000 1.746 259 c CB -1.095 40.549 42.510 -1.442 0.000 2.328 259 c HN 0.983 nan 8.230 nan 0.000 0.521 260 H N 4.522 123.372 119.070 -0.367 0.000 2.476 260 H HA 0.475 5.030 4.556 -0.001 0.000 0.328 260 H C -0.645 174.421 175.328 -0.436 0.000 1.073 260 H CA -0.239 55.589 56.048 -0.367 0.000 1.229 260 H CB 1.792 31.389 29.762 -0.274 0.000 1.432 260 H HN 0.527 nan 8.280 nan 0.000 0.477 261 V N 5.389 125.052 119.914 -0.418 0.000 2.384 261 V HA 0.213 4.332 4.120 -0.001 0.000 0.287 261 V C -0.824 175.015 176.094 -0.425 0.000 1.020 261 V CA -0.761 61.342 62.300 -0.328 0.000 0.850 261 V CB 0.582 32.275 31.823 -0.218 0.000 0.987 261 V HN 0.573 nan 8.190 nan 0.000 0.436 262 Y N 3.463 123.742 120.300 -0.034 0.000 2.393 262 Y HA 0.809 5.358 4.550 -0.001 0.000 0.341 262 Y C -0.004 175.905 175.900 0.014 0.000 0.988 262 Y CA -0.677 57.415 58.100 -0.013 0.000 1.078 262 Y CB 1.802 40.243 38.460 -0.031 0.000 1.203 262 Y HN 0.833 nan 8.280 nan 0.000 0.453 263 H N -0.165 118.929 119.070 0.040 0.000 3.081 263 H HA 0.160 4.716 4.556 -0.001 0.000 0.322 263 H C -0.077 175.256 175.328 0.008 0.000 1.266 263 H CA -0.565 55.468 56.048 -0.026 0.000 1.279 263 H CB 1.362 31.055 29.762 -0.115 0.000 1.954 263 H HN 0.727 nan 8.280 nan 0.000 0.530 264 Q N 2.309 121.909 119.800 -0.333 0.000 2.217 264 Q HA -0.113 4.227 4.340 -0.001 0.000 0.209 264 Q C 1.669 177.748 176.000 0.131 0.000 0.988 264 Q CA 1.549 57.288 55.803 -0.106 0.000 0.878 264 Q CB -0.050 28.572 28.738 -0.193 0.000 0.909 264 Q HN 0.735 nan 8.270 nan 0.000 0.424 265 G N 0.343 109.429 108.800 0.477 0.000 2.956 265 G HA2 0.156 4.116 3.960 -0.001 0.000 0.207 265 G HA3 0.156 4.116 3.960 -0.001 0.000 0.207 265 G C 0.250 175.267 174.900 0.196 0.000 1.162 265 G CA -0.100 45.206 45.100 0.343 0.000 0.796 265 G HN 0.100 nan 8.290 nan 0.000 0.527 266 L N 0.654 121.981 121.223 0.173 0.000 2.384 266 L HA 0.270 4.609 4.340 -0.001 0.000 0.261 266 L C -1.631 175.281 176.870 0.070 0.000 1.024 266 L CA -1.771 53.122 54.840 0.089 0.000 0.899 266 L CB 2.190 44.285 42.059 0.059 0.000 1.243 266 L HN -0.110 nan 8.230 nan 0.000 0.449 267 P HA -0.179 nan 4.420 nan 0.000 0.218 267 P C -0.222 177.103 177.300 0.042 0.000 1.152 267 P CA 1.482 64.610 63.100 0.047 0.000 0.857 267 P CB 0.326 32.049 31.700 0.039 0.000 0.787 268 E N -1.382 118.838 120.200 0.033 0.000 2.256 268 E HA 0.324 4.674 4.350 -0.001 0.000 0.268 268 E C -2.591 174.007 176.600 -0.003 0.000 0.877 268 E CA -2.692 53.723 56.400 0.025 0.000 0.757 268 E CB 1.294 31.004 29.700 0.018 0.000 1.183 268 E HN -0.046 nan 8.360 nan 0.000 0.418 269 P HA -0.069 nan 4.420 nan 0.000 0.264 269 P C -0.614 176.586 177.300 -0.166 0.000 1.179 269 P CA 0.349 63.340 63.100 -0.181 0.000 0.763 269 P CB 0.485 31.967 31.700 -0.363 0.000 0.806 270 L N 2.144 123.240 121.223 -0.211 0.000 2.395 270 L HA 0.352 4.691 4.340 -0.001 0.000 0.269 270 L C 0.662 177.400 176.870 -0.219 0.000 1.133 270 L CA 0.254 54.995 54.840 -0.165 0.000 0.812 270 L CB 0.659 42.630 42.059 -0.146 0.000 1.125 270 L HN 0.315 nan 8.230 nan 0.000 0.452 271 T N 3.575 118.012 114.554 -0.196 0.000 2.890 271 T HA 0.625 4.975 4.350 -0.001 0.000 0.295 271 T C -0.665 173.893 174.700 -0.236 0.000 0.993 271 T CA -0.414 61.497 62.100 -0.316 0.000 0.979 271 T CB 1.123 69.866 68.868 -0.208 0.000 0.967 271 T HN 0.143 nan 8.240 nan 0.000 0.441 272 L N 3.725 124.771 121.223 -0.294 0.000 2.341 272 L HA 0.814 5.153 4.340 -0.001 0.000 0.267 272 L C -0.022 176.792 176.870 -0.094 0.000 1.009 272 L CA -0.905 53.843 54.840 -0.154 0.000 0.819 272 L CB 1.892 43.875 42.059 -0.127 0.000 1.323 272 L HN 0.614 nan 8.230 nan 0.000 0.425 273 R N -0.103 120.434 120.500 0.062 0.000 2.668 273 R HA 0.438 4.778 4.340 -0.001 0.000 0.272 273 R C -1.384 175.089 176.300 0.288 0.000 1.019 273 R CA -0.865 55.363 56.100 0.214 0.000 0.894 273 R CB 0.893 31.294 30.300 0.169 0.000 1.228 273 R HN 0.473 nan 8.270 nan 0.000 0.460 274 W N 0.000 121.417 121.300 0.195 0.000 2.388 274 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.438 57.345 0.156 0.000 1.226 274 W CB 0.000 29.566 29.460 0.176 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535