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 2c6q_1_F DATA FIRST_RESID 9 DATA SEQUENCE SLDFKDVLLR PKRSTLKSRS EVDLTRSFSF RNSKQTYSGV PIIAANMDTV DATA SEQUENCE GTFEMAKVLC KFSLFTAVHK HYSLVQWQEF AGQNPDCLEH LAASSGTGSS DATA SEQUENCE DFEQLEQILE AIPQVKYICL DVANGYSEHF VEFVKDVRKR FPQHTIMAGN DATA SEQUENCE VVTGEMVEEL ILSGADIIKV GIGPGSVCTT RKKTGVGYPQ LSAVMECADA DATA SEQUENCE AHGLKGHIIS DGGCSCPGDV AKAFGAGADF VMLGGMLAGH SESGGELIER DATA SEQUENCE DGKKYKLFYG MSSEMAMKKY AGGVAEYRAS EGKTVEVPFK GDVEHTIRDI DATA SEQUENCE LGGIRSTCTY VGAAKLKELS RRTTFIRV 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.510 174.600 -0.150 0.000 1.055 9 S CA 0.000 58.096 58.200 -0.173 0.000 1.107 9 S CB 0.000 63.102 63.200 -0.163 0.000 0.593 10 L N 1.345 122.481 121.223 -0.145 0.000 2.309 10 L HA 0.654 4.999 4.340 0.009 0.000 0.282 10 L C -0.126 176.618 176.870 -0.210 0.000 1.036 10 L CA -0.696 54.050 54.840 -0.157 0.000 0.806 10 L CB 0.962 42.922 42.059 -0.165 0.000 1.220 10 L HN 0.225 nan 8.230 nan 0.000 0.429 11 D N 0.650 120.926 120.400 -0.208 0.000 2.384 11 D HA 0.248 4.893 4.640 0.009 0.000 0.250 11 D C 0.783 176.949 176.300 -0.222 0.000 1.029 11 D CA -0.467 53.358 54.000 -0.291 0.000 0.990 11 D CB 1.618 42.304 40.800 -0.190 0.000 1.175 11 D HN 0.207 nan 8.370 nan 0.000 0.532 12 F N 0.955 120.854 119.950 -0.085 0.000 2.120 12 F HA -0.183 4.349 4.527 0.008 0.000 0.300 12 F C 2.376 178.131 175.800 -0.075 0.000 1.095 12 F CA 1.156 59.102 58.000 -0.091 0.000 1.249 12 F CB -0.748 38.223 39.000 -0.048 0.000 0.995 12 F HN 0.402 nan 8.300 nan 0.000 0.480 13 K N -0.218 120.258 120.400 0.126 0.000 2.360 13 K HA -0.149 4.176 4.320 0.009 0.000 0.201 13 K C 0.820 177.431 176.600 0.018 0.000 1.046 13 K CA 1.771 58.095 56.287 0.062 0.000 0.945 13 K CB -0.406 32.119 32.500 0.040 0.000 0.750 13 K HN 0.186 nan 8.250 nan 0.000 0.464 14 D N 1.491 121.881 120.400 -0.017 0.000 2.355 14 D HA -0.004 4.641 4.640 0.009 0.000 0.218 14 D C 0.625 176.905 176.300 -0.032 0.000 1.004 14 D CA 0.584 54.562 54.000 -0.036 0.000 0.880 14 D CB 0.577 41.335 40.800 -0.069 0.000 0.911 14 D HN 0.266 nan 8.370 nan 0.000 0.528 15 V N -2.194 117.703 119.914 -0.029 0.000 3.078 15 V HA 0.636 4.761 4.120 0.009 0.000 0.311 15 V C -0.852 175.292 176.094 0.083 0.000 1.138 15 V CA -1.038 61.264 62.300 0.002 0.000 1.007 15 V CB 2.655 34.390 31.823 -0.148 0.000 1.045 15 V HN -0.192 nan 8.190 nan 0.000 0.432 16 L N 1.935 123.246 121.223 0.147 0.000 2.354 16 L HA 0.622 4.967 4.340 0.009 0.000 0.264 16 L C -0.992 176.031 176.870 0.255 0.000 1.008 16 L CA -0.917 54.016 54.840 0.155 0.000 0.819 16 L CB 2.174 44.276 42.059 0.070 0.000 1.339 16 L HN 0.561 nan 8.230 nan 0.000 0.420 17 L N 2.286 123.621 121.223 0.186 0.000 2.331 17 L HA 0.345 4.690 4.340 0.009 0.000 0.278 17 L C 0.471 177.349 176.870 0.013 0.000 1.106 17 L CA 0.171 55.059 54.840 0.081 0.000 0.824 17 L CB 0.551 42.628 42.059 0.030 0.000 1.142 17 L HN 0.433 nan 8.230 nan 0.000 0.443 18 R N 5.144 125.641 120.500 -0.005 0.000 2.442 18 R HA 0.225 4.570 4.340 0.009 0.000 0.291 18 R C -2.239 174.053 176.300 -0.012 0.000 1.069 18 R CA -1.355 54.739 56.100 -0.009 0.000 1.022 18 R CB 0.594 30.893 30.300 -0.002 0.000 0.976 18 R HN 0.341 nan 8.270 nan 0.000 0.443 19 P HA 0.150 nan 4.420 nan 0.000 0.272 19 P C -1.210 176.117 177.300 0.045 0.000 1.230 19 P CA -0.003 63.121 63.100 0.039 0.000 0.788 19 P CB 0.868 32.599 31.700 0.051 0.000 0.949 20 K N 0.437 120.875 120.400 0.063 0.000 2.512 20 K HA 0.392 4.717 4.320 0.009 0.000 0.263 20 K C -0.212 176.414 176.600 0.044 0.000 0.966 20 K CA -1.058 55.253 56.287 0.040 0.000 0.851 20 K CB 2.470 34.982 32.500 0.021 0.000 1.395 20 K HN 0.355 nan 8.250 nan 0.000 0.440 21 R N 1.353 121.870 120.500 0.028 0.000 2.570 21 R HA 0.080 4.426 4.340 0.009 0.000 0.277 21 R C -0.488 175.820 176.300 0.013 0.000 1.039 21 R CA 0.540 56.653 56.100 0.021 0.000 1.065 21 R CB 0.390 30.699 30.300 0.014 0.000 0.964 21 R HN 0.812 nan 8.270 nan 0.000 0.428 22 S N 0.786 116.489 115.700 0.006 0.000 2.618 22 S HA 0.278 4.753 4.470 0.009 0.000 0.277 22 S C 0.054 174.647 174.600 -0.012 0.000 1.138 22 S CA -0.469 57.728 58.200 -0.005 0.000 0.844 22 S CB 1.913 65.107 63.200 -0.010 0.000 1.127 22 S HN 0.665 nan 8.310 nan 0.000 0.474 23 T N -0.898 113.647 114.554 -0.016 0.000 3.174 23 T HA 0.389 4.744 4.350 0.009 0.000 0.269 23 T C 0.220 174.905 174.700 -0.024 0.000 1.017 23 T CA -0.372 61.718 62.100 -0.018 0.000 0.899 23 T CB -0.740 68.119 68.868 -0.015 0.000 1.077 23 T HN 0.527 nan 8.240 nan 0.000 0.552 24 L N 1.152 122.357 121.223 -0.030 0.000 2.371 24 L HA 0.487 4.832 4.340 0.009 0.000 0.272 24 L C 1.359 178.202 176.870 -0.044 0.000 1.124 24 L CA -0.622 54.195 54.840 -0.038 0.000 0.816 24 L CB 1.068 43.100 42.059 -0.045 0.000 1.129 24 L HN 0.022 nan 8.230 nan 0.000 0.448 25 K N 0.295 120.670 120.400 -0.042 0.000 2.335 25 K HA 0.140 4.465 4.320 0.009 0.000 0.195 25 K C 0.247 176.816 176.600 -0.050 0.000 1.058 25 K CA 0.203 56.465 56.287 -0.042 0.000 0.988 25 K CB 0.846 33.327 32.500 -0.032 0.000 0.880 25 K HN 0.550 nan 8.250 nan 0.000 0.513 26 S N -0.448 115.221 115.700 -0.051 0.000 2.543 26 S HA 0.285 4.760 4.470 0.009 0.000 0.271 26 S C 0.035 174.604 174.600 -0.053 0.000 1.148 26 S CA -0.762 57.408 58.200 -0.051 0.000 0.914 26 S CB 1.388 64.567 63.200 -0.035 0.000 1.096 26 S HN 0.097 nan 8.310 nan 0.000 0.471 27 R N 1.503 121.968 120.500 -0.058 0.000 2.170 27 R HA -0.097 4.248 4.340 0.009 0.000 0.242 27 R C 2.185 178.468 176.300 -0.029 0.000 1.145 27 R CA 1.857 57.929 56.100 -0.047 0.000 0.984 27 R CB -0.354 29.921 30.300 -0.042 0.000 0.869 27 R HN 0.769 nan 8.270 nan 0.000 0.455 28 S N 0.348 116.034 115.700 -0.024 0.000 2.481 28 S HA -0.087 4.388 4.470 0.009 0.000 0.231 28 S C 1.483 176.071 174.600 -0.020 0.000 0.996 28 S CA 0.714 58.905 58.200 -0.016 0.000 0.942 28 S CB 0.049 63.241 63.200 -0.013 0.000 0.768 28 S HN 0.366 nan 8.310 nan 0.000 0.520 29 E N 0.903 121.087 120.200 -0.027 0.000 2.274 29 E HA 0.062 4.418 4.350 0.009 0.000 0.194 29 E C -0.128 176.452 176.600 -0.032 0.000 0.996 29 E CA 0.305 56.687 56.400 -0.029 0.000 0.840 29 E CB -0.062 29.619 29.700 -0.032 0.000 0.772 29 E HN 0.345 nan 8.360 nan 0.000 0.491 30 V N 2.664 122.559 119.914 -0.033 0.000 2.572 30 V HA -0.025 4.100 4.120 0.009 0.000 0.291 30 V C 0.037 176.107 176.094 -0.041 0.000 1.039 30 V CA -0.077 62.200 62.300 -0.038 0.000 1.055 30 V CB 0.905 32.707 31.823 -0.036 0.000 0.969 30 V HN 0.070 nan 8.190 nan 0.000 0.482 31 D N 4.446 124.814 120.400 -0.054 0.000 2.359 31 D HA 0.265 4.910 4.640 0.009 0.000 0.230 31 D C 0.578 176.828 176.300 -0.084 0.000 1.118 31 D CA -0.170 53.793 54.000 -0.062 0.000 0.844 31 D CB 1.240 41.999 40.800 -0.067 0.000 1.059 31 D HN 0.433 nan 8.370 nan 0.000 0.493 32 L N 2.784 123.962 121.223 -0.075 0.000 2.592 32 L HA 0.086 4.431 4.340 0.009 0.000 0.227 32 L C 1.186 177.981 176.870 -0.124 0.000 1.127 32 L CA 0.072 54.849 54.840 -0.105 0.000 0.884 32 L CB -0.350 41.673 42.059 -0.060 0.000 1.065 32 L HN 0.424 nan 8.230 nan 0.000 0.457 33 T N -1.466 113.020 114.554 -0.113 0.000 2.882 33 T HA 0.422 4.777 4.350 0.009 0.000 0.287 33 T C 0.242 174.817 174.700 -0.209 0.000 1.014 33 T CA -0.696 61.322 62.100 -0.137 0.000 1.049 33 T CB 1.861 70.654 68.868 -0.126 0.000 1.001 33 T HN -0.029 nan 8.240 nan 0.000 0.525 34 R N 0.842 121.179 120.500 -0.272 0.000 2.744 34 R HA 0.616 4.961 4.340 0.009 0.000 0.279 34 R C -1.012 174.993 176.300 -0.493 0.000 0.977 34 R CA -0.790 55.034 56.100 -0.461 0.000 0.906 34 R CB 2.379 32.224 30.300 -0.759 0.000 1.197 34 R HN 0.776 nan 8.270 nan 0.000 0.463 35 S N 2.093 117.486 115.700 -0.512 0.000 2.478 35 S HA 0.706 5.181 4.470 0.009 0.000 0.312 35 S C -1.039 173.304 174.600 -0.428 0.000 1.094 35 S CA -0.474 57.511 58.200 -0.358 0.000 1.081 35 S CB 0.717 63.798 63.200 -0.198 0.000 1.007 35 S HN 0.271 nan 8.310 nan 0.000 0.475 36 F N 0.917 120.852 119.950 -0.025 0.000 2.577 36 F HA 0.604 5.136 4.527 0.009 0.000 0.318 36 F C 0.497 176.031 175.800 -0.443 0.000 1.065 36 F CA -1.074 56.765 58.000 -0.268 0.000 0.929 36 F CB 1.964 40.591 39.000 -0.623 0.000 1.237 36 F HN 0.325 nan 8.300 nan 0.000 0.468 37 S N 1.842 117.448 115.700 -0.157 0.000 2.605 37 S HA 0.605 5.080 4.470 0.009 0.000 0.308 37 S C -1.122 173.393 174.600 -0.141 0.000 1.113 37 S CA -0.487 57.597 58.200 -0.193 0.000 1.049 37 S CB 0.370 63.568 63.200 -0.003 0.000 1.001 37 S HN 0.259 nan 8.310 nan 0.000 0.480 38 F N 2.334 122.399 119.950 0.192 0.000 2.399 38 F HA 0.438 4.971 4.527 0.009 0.000 0.342 38 F C 1.824 177.716 175.800 0.154 0.000 1.106 38 F CA -0.916 57.190 58.000 0.176 0.000 1.196 38 F CB 0.564 39.627 39.000 0.106 0.000 1.163 38 F HN 0.566 nan 8.300 nan 0.000 0.547 39 R N 1.341 122.061 120.500 0.367 0.000 2.066 39 R HA -0.120 4.225 4.340 0.009 0.000 0.232 39 R C 1.218 177.611 176.300 0.155 0.000 1.131 39 R CA 1.624 57.849 56.100 0.208 0.000 0.955 39 R CB 0.045 30.444 30.300 0.165 0.000 0.851 39 R HN 0.632 nan 8.270 nan 0.000 0.432 40 N N -0.476 118.316 118.700 0.153 0.000 2.436 40 N HA -0.071 4.674 4.740 0.009 0.000 0.178 40 N C 1.739 177.306 175.510 0.094 0.000 1.026 40 N CA 1.343 54.450 53.050 0.095 0.000 0.880 40 N CB -0.021 38.501 38.487 0.058 0.000 1.061 40 N HN 0.222 nan 8.380 nan 0.000 0.434 41 S N 0.702 116.473 115.700 0.117 0.000 2.453 41 S HA 0.029 4.505 4.470 0.009 0.000 0.231 41 S C 0.753 175.423 174.600 0.116 0.000 1.005 41 S CA 0.721 58.979 58.200 0.097 0.000 0.949 41 S CB 0.083 63.321 63.200 0.064 0.000 0.774 41 S HN 0.058 nan 8.310 nan 0.000 0.510 42 K N -0.087 120.410 120.400 0.161 0.000 3.341 42 K HA -0.105 4.220 4.320 0.009 0.000 0.305 42 K C -0.395 176.291 176.600 0.144 0.000 1.270 42 K CA 1.113 57.482 56.287 0.136 0.000 0.897 42 K CB -1.657 30.894 32.500 0.086 0.000 1.264 42 K HN 0.537 nan 8.250 nan 0.000 0.468 43 Q N -0.194 119.742 119.800 0.226 0.000 2.249 43 Q HA 0.469 4.815 4.340 0.009 0.000 0.226 43 Q C 0.589 176.738 176.000 0.247 0.000 0.983 43 Q CA 0.131 56.071 55.803 0.228 0.000 0.930 43 Q CB 1.236 30.099 28.738 0.208 0.000 1.193 43 Q HN 0.365 nan 8.270 nan 0.000 0.508 44 T N -2.069 112.607 114.554 0.204 0.000 2.912 44 T HA 0.646 5.001 4.350 0.009 0.000 0.288 44 T C -1.102 173.805 174.700 0.345 0.000 1.030 44 T CA -0.730 61.447 62.100 0.128 0.000 1.020 44 T CB 1.219 70.130 68.868 0.072 0.000 1.056 44 T HN 0.516 nan 8.240 nan 0.000 0.480 45 Y N 0.762 121.154 120.300 0.154 0.000 2.477 45 Y HA 0.674 5.229 4.550 0.009 0.000 0.347 45 Y C -0.891 175.104 175.900 0.158 0.000 0.981 45 Y CA -0.694 57.629 58.100 0.370 0.000 1.033 45 Y CB 2.299 41.158 38.460 0.665 0.000 1.245 45 Y HN 0.891 nan 8.280 nan 0.000 0.455 46 S N 3.675 119.059 115.700 -0.526 0.000 2.677 46 S HA 0.862 5.338 4.470 0.009 0.000 0.283 46 S C -0.738 173.408 174.600 -0.755 0.000 1.159 46 S CA 0.279 58.126 58.200 -0.587 0.000 1.001 46 S CB 0.731 63.802 63.200 -0.215 0.000 1.032 46 S HN 1.458 nan 8.310 nan 0.000 0.487 47 G N 1.733 110.049 108.800 -0.807 0.000 2.342 47 G HA2 0.408 4.373 3.960 0.009 0.000 0.297 47 G HA3 0.408 4.373 3.960 0.009 0.000 0.297 47 G C -1.805 173.041 174.900 -0.089 0.000 1.313 47 G CA -0.452 44.391 45.100 -0.428 0.000 0.830 47 G HN 0.775 nan 8.290 nan 0.000 0.506 48 V N 2.277 122.222 119.914 0.052 0.000 2.385 48 V HA 0.397 4.522 4.120 0.009 0.000 0.269 48 V C -1.574 174.669 176.094 0.249 0.000 1.043 48 V CA -1.053 61.311 62.300 0.107 0.000 0.906 48 V CB 1.529 33.416 31.823 0.106 0.000 0.995 48 V HN 0.558 nan 8.190 nan 0.000 0.467 49 P HA 0.309 nan 4.420 nan 0.000 0.214 49 P C -0.345 177.255 177.300 0.501 0.000 1.807 49 P CA 0.113 63.417 63.100 0.340 0.000 0.921 49 P CB -0.057 31.592 31.700 -0.085 0.000 1.835 50 I N 1.348 122.164 120.570 0.410 0.000 2.377 50 I HA 0.405 4.580 4.170 0.009 0.000 0.293 50 I C 0.466 176.746 176.117 0.272 0.000 0.987 50 I CA -1.045 60.445 61.300 0.316 0.000 1.185 50 I CB 1.909 40.051 38.000 0.238 0.000 1.341 50 I HN -0.117 nan 8.210 nan 0.000 0.455 51 I N 5.231 125.920 120.570 0.198 0.000 2.433 51 I HA 0.456 4.631 4.170 0.009 0.000 0.292 51 I C 0.344 176.536 176.117 0.126 0.000 1.001 51 I CA -0.771 60.638 61.300 0.182 0.000 1.119 51 I CB 1.942 39.968 38.000 0.042 0.000 1.289 51 I HN 0.577 nan 8.210 nan 0.000 0.438 52 A N 4.999 127.902 122.820 0.138 0.000 2.454 52 A HA 0.610 4.935 4.320 0.009 0.000 0.260 52 A C 0.620 178.260 177.584 0.093 0.000 1.106 52 A CA -0.256 51.835 52.037 0.090 0.000 0.780 52 A CB 0.150 19.195 19.000 0.074 0.000 1.044 52 A HN 0.868 nan 8.150 nan 0.000 0.498 53 A N 3.094 125.960 122.820 0.077 0.000 2.520 53 A HA 0.286 4.611 4.320 0.009 0.000 0.235 53 A C 1.023 178.657 177.584 0.083 0.000 1.065 53 A CA 0.039 52.122 52.037 0.076 0.000 0.764 53 A CB 0.033 19.084 19.000 0.085 0.000 1.002 53 A HN 1.025 nan 8.150 nan 0.000 0.502 54 N N 2.102 120.848 118.700 0.077 0.000 2.441 54 N HA 0.033 4.778 4.740 0.009 0.000 0.225 54 N C -0.289 175.274 175.510 0.088 0.000 1.208 54 N CA 0.129 53.231 53.050 0.088 0.000 0.847 54 N CB -0.329 38.208 38.487 0.082 0.000 1.121 54 N HN 0.655 nan 8.380 nan 0.000 0.479 55 M N 0.933 120.577 119.600 0.074 0.000 2.242 55 M HA 0.022 4.507 4.480 0.009 0.000 0.344 55 M C 1.151 177.447 176.300 -0.007 0.000 1.140 55 M CA -0.492 54.825 55.300 0.028 0.000 1.160 55 M CB 0.787 33.413 32.600 0.042 0.000 1.491 55 M HN 0.012 nan 8.290 nan 0.000 0.459 56 D N -0.077 120.233 120.400 -0.150 0.000 2.309 56 D HA -0.141 4.505 4.640 0.009 0.000 0.212 56 D C 1.319 177.485 176.300 -0.224 0.000 0.968 56 D CA 1.630 55.373 54.000 -0.429 0.000 0.882 56 D CB -0.605 39.912 40.800 -0.472 0.000 0.918 56 D HN 0.748 nan 8.370 nan 0.000 0.503 57 T N -3.192 111.288 114.554 -0.124 0.000 3.060 57 T HA 0.259 4.615 4.350 0.009 0.000 0.249 57 T C 1.684 176.415 174.700 0.053 0.000 1.079 57 T CA 0.044 62.128 62.100 -0.027 0.000 1.013 57 T CB 0.399 69.264 68.868 -0.006 0.000 0.975 57 T HN 0.078 nan 8.240 nan 0.000 0.518 58 V N 0.562 120.518 119.914 0.070 0.000 2.948 58 V HA 0.420 4.545 4.120 0.009 0.000 0.234 58 V C 1.976 178.109 176.094 0.065 0.000 1.205 58 V CA 0.525 62.865 62.300 0.067 0.000 1.234 58 V CB -0.302 31.570 31.823 0.082 0.000 1.020 58 V HN 0.506 nan 8.190 nan 0.000 0.491 59 G N 2.893 111.744 108.800 0.084 0.000 3.316 59 G HA2 0.336 4.302 3.960 0.009 0.000 0.255 59 G HA3 0.336 4.302 3.960 0.009 0.000 0.255 59 G C 0.405 175.292 174.900 -0.022 0.000 0.880 59 G CA 0.643 45.770 45.100 0.045 0.000 1.956 59 G HN 0.506 nan 8.290 nan 0.000 0.634 60 T N -2.690 111.852 114.554 -0.020 0.000 2.944 60 T HA 0.482 4.837 4.350 0.009 0.000 0.284 60 T C 0.991 175.565 174.700 -0.210 0.000 1.010 60 T CA -0.769 61.300 62.100 -0.052 0.000 1.025 60 T CB 1.207 70.127 68.868 0.087 0.000 1.079 60 T HN -0.040 nan 8.240 nan 0.000 0.516 61 F N 0.688 120.474 119.950 -0.273 0.000 2.216 61 F HA 0.088 4.620 4.527 0.009 0.000 0.300 61 F C 2.364 178.025 175.800 -0.232 0.000 1.085 61 F CA 0.971 58.572 58.000 -0.663 0.000 1.326 61 F CB -1.037 37.379 39.000 -0.973 0.000 1.027 61 F HN 0.597 nan 8.300 nan 0.000 0.497 62 E N -0.565 119.697 120.200 0.104 0.000 2.106 62 E HA -0.212 4.144 4.350 0.009 0.000 0.192 62 E C 2.112 178.767 176.600 0.092 0.000 0.984 62 E CA 1.014 57.488 56.400 0.124 0.000 0.806 62 E CB -0.477 29.297 29.700 0.124 0.000 0.750 62 E HN 0.251 nan 8.360 nan 0.000 0.458 63 M N 0.602 120.236 119.600 0.057 0.000 2.080 63 M HA -0.128 4.357 4.480 0.009 0.000 0.260 63 M C 2.037 178.367 176.300 0.051 0.000 1.068 63 M CA 1.926 57.248 55.300 0.037 0.000 1.109 63 M CB -0.451 32.161 32.600 0.020 0.000 1.342 63 M HN 0.121 nan 8.290 nan 0.000 0.405 64 A N -0.356 122.485 122.820 0.036 0.000 1.933 64 A HA -0.206 4.120 4.320 0.009 0.000 0.218 64 A C 2.146 179.824 177.584 0.157 0.000 1.175 64 A CA 1.965 54.046 52.037 0.074 0.000 0.628 64 A CB -0.715 18.291 19.000 0.010 0.000 0.814 64 A HN 0.614 nan 8.150 nan 0.000 0.444 65 K N -0.547 119.969 120.400 0.193 0.000 2.097 65 K HA -0.075 4.250 4.320 0.009 0.000 0.206 65 K C 1.842 178.516 176.600 0.124 0.000 1.049 65 K CA 1.501 57.897 56.287 0.182 0.000 0.933 65 K CB -0.273 32.333 32.500 0.177 0.000 0.717 65 K HN 0.354 nan 8.250 nan 0.000 0.442 66 V N 1.019 121.006 119.914 0.122 0.000 2.379 66 V HA -0.167 3.959 4.120 0.009 0.000 0.243 66 V C 2.055 178.292 176.094 0.239 0.000 1.035 66 V CA 1.121 63.509 62.300 0.148 0.000 1.035 66 V CB -0.296 31.592 31.823 0.109 0.000 0.673 66 V HN 0.141 nan 8.190 nan 0.000 0.457 67 L N 0.071 121.402 121.223 0.180 0.000 2.127 67 L HA -0.202 4.143 4.340 0.009 0.000 0.211 67 L C 2.603 179.620 176.870 0.246 0.000 1.089 67 L CA 2.076 57.040 54.840 0.206 0.000 0.757 67 L CB -1.220 40.911 42.059 0.121 0.000 0.899 67 L HN 0.563 nan 8.230 nan 0.000 0.434 68 C N 0.101 119.509 119.300 0.180 0.000 2.413 68 C HA -0.222 4.243 4.460 0.009 0.000 0.276 68 C C 2.789 177.846 174.990 0.112 0.000 1.248 68 C CA 0.996 60.100 59.018 0.144 0.000 1.742 68 C CB -0.773 27.028 27.740 0.101 0.000 2.017 68 C HN 0.501 nan 8.230 nan 0.000 0.481 69 K N -0.614 119.831 120.400 0.076 0.000 2.280 69 K HA -0.090 4.235 4.320 0.009 0.000 0.202 69 K C 1.103 177.584 176.600 -0.198 0.000 1.047 69 K CA 1.451 57.679 56.287 -0.098 0.000 0.942 69 K CB -0.285 32.087 32.500 -0.215 0.000 0.739 69 K HN 0.593 nan 8.250 nan 0.000 0.457 70 F N 0.495 120.462 119.950 0.029 0.000 2.641 70 F HA 0.136 4.669 4.527 0.009 0.000 0.302 70 F C 0.452 176.286 175.800 0.058 0.000 1.098 70 F CA -0.278 57.741 58.000 0.032 0.000 1.318 70 F CB 0.351 39.366 39.000 0.024 0.000 1.035 70 F HN -0.188 nan 8.300 nan 0.000 0.551 71 S N 0.356 116.196 115.700 0.234 0.000 3.561 71 S HA -0.199 4.277 4.470 0.009 0.000 0.318 71 S C 0.130 174.870 174.600 0.232 0.000 1.181 71 S CA 0.046 58.389 58.200 0.239 0.000 0.916 71 S CB -1.962 61.336 63.200 0.163 0.000 0.966 71 S HN 0.147 nan 8.310 nan 0.000 0.550 72 L N 0.055 121.429 121.223 0.251 0.000 2.439 72 L HA 0.741 5.087 4.340 0.009 0.000 0.259 72 L C 0.228 177.257 176.870 0.267 0.000 1.129 72 L CA 0.100 55.084 54.840 0.240 0.000 0.803 72 L CB 0.303 42.473 42.059 0.184 0.000 1.161 72 L HN 0.309 nan 8.230 nan 0.000 0.462 73 F N -0.465 119.571 119.950 0.143 0.000 2.458 73 F HA 0.544 5.076 4.527 0.008 0.000 0.330 73 F C -0.150 175.704 175.800 0.090 0.000 1.082 73 F CA -0.211 57.867 58.000 0.130 0.000 0.995 73 F CB 1.555 40.601 39.000 0.078 0.000 1.170 73 F HN 0.317 nan 8.300 nan 0.000 0.478 74 T N 4.449 119.058 114.554 0.092 0.000 2.840 74 T HA 0.558 4.913 4.350 0.009 0.000 0.287 74 T C -0.687 174.143 174.700 0.217 0.000 0.991 74 T CA -0.545 61.643 62.100 0.146 0.000 0.964 74 T CB 1.300 70.183 68.868 0.024 0.000 0.954 74 T HN 0.703 nan 8.240 nan 0.000 0.438 75 A N 3.873 126.844 122.820 0.251 0.000 2.415 75 A HA 0.574 4.899 4.320 0.009 0.000 0.309 75 A C 0.451 178.109 177.584 0.123 0.000 1.356 75 A CA -0.481 51.682 52.037 0.210 0.000 0.998 75 A CB -0.267 18.821 19.000 0.147 0.000 1.145 75 A HN 0.729 nan 8.150 nan 0.000 0.545 76 V N 4.208 124.195 119.914 0.121 0.000 2.740 76 V HA 0.108 4.233 4.120 0.009 0.000 0.303 76 V C 0.940 177.048 176.094 0.024 0.000 1.054 76 V CA -0.147 62.141 62.300 -0.020 0.000 1.106 76 V CB 0.104 31.880 31.823 -0.077 0.000 0.957 76 V HN 1.073 nan 8.190 nan 0.000 0.486 77 H N 2.986 122.030 119.070 -0.043 0.000 2.745 77 H HA 0.215 4.777 4.556 0.009 0.000 0.373 77 H C 0.840 176.121 175.328 -0.078 0.000 1.226 77 H CA -0.461 55.535 56.048 -0.085 0.000 1.435 77 H CB 0.270 29.939 29.762 -0.156 0.000 1.461 77 H HN 0.625 nan 8.280 nan 0.000 0.616 78 K N 0.501 120.903 120.400 0.003 0.000 2.504 78 K HA 0.016 4.342 4.320 0.009 0.000 0.199 78 K C -0.350 176.000 176.600 -0.417 0.000 1.028 78 K CA 0.184 56.348 56.287 -0.205 0.000 1.164 78 K CB 0.031 32.356 32.500 -0.292 0.000 0.877 78 K HN 0.677 nan 8.250 nan 0.000 0.508 79 H N -0.026 119.162 119.070 0.196 0.000 2.512 79 H HA 0.145 4.706 4.556 0.009 0.000 0.276 79 H C -0.865 174.547 175.328 0.140 0.000 1.126 79 H CA -0.454 55.617 56.048 0.038 0.000 1.060 79 H CB -0.085 29.478 29.762 -0.332 0.000 1.646 79 H HN 0.119 nan 8.280 nan 0.000 0.571 80 Y N 1.687 122.138 120.300 0.251 0.000 2.376 80 Y HA 0.182 4.737 4.550 0.009 0.000 0.325 80 Y C 1.182 177.272 175.900 0.317 0.000 1.199 80 Y CA -0.824 57.405 58.100 0.215 0.000 1.206 80 Y CB 1.136 39.573 38.460 -0.038 0.000 1.229 80 Y HN 0.025 nan 8.280 nan 0.000 0.480 81 S N 1.748 117.733 115.700 0.476 0.000 2.614 81 S HA 0.092 4.568 4.470 0.009 0.000 0.265 81 S C 0.966 175.815 174.600 0.415 0.000 1.303 81 S CA -0.699 57.716 58.200 0.357 0.000 1.000 81 S CB 0.728 64.088 63.200 0.266 0.000 0.935 81 S HN 0.732 nan 8.310 nan 0.000 0.551 82 L N 2.227 123.614 121.223 0.273 0.000 2.042 82 L HA -0.027 4.319 4.340 0.009 0.000 0.210 82 L C 2.464 179.480 176.870 0.243 0.000 1.076 82 L CA 1.819 56.795 54.840 0.227 0.000 0.749 82 L CB -0.947 41.180 42.059 0.113 0.000 0.893 82 L HN 0.730 nan 8.230 nan 0.000 0.432 83 V N -0.554 119.476 119.914 0.193 0.000 2.407 83 V HA -0.335 3.791 4.120 0.009 0.000 0.248 83 V C 2.477 178.669 176.094 0.164 0.000 1.055 83 V CA 2.132 64.524 62.300 0.154 0.000 1.049 83 V CB -0.227 31.667 31.823 0.118 0.000 0.662 83 V HN 0.703 nan 8.190 nan 0.000 0.455 84 Q N -1.612 118.320 119.800 0.219 0.000 2.084 84 Q HA -0.255 4.091 4.340 0.009 0.000 0.202 84 Q C 1.994 178.024 176.000 0.051 0.000 0.978 84 Q CA 2.399 58.304 55.803 0.171 0.000 0.844 84 Q CB -0.282 28.629 28.738 0.288 0.000 0.898 84 Q HN 0.790 nan 8.270 nan 0.000 0.426 85 W N 1.442 122.780 121.300 0.063 0.000 2.335 85 W HA -0.194 4.472 4.660 0.009 0.000 0.311 85 W C 2.350 178.815 176.519 -0.091 0.000 1.213 85 W CA 1.311 58.637 57.345 -0.031 0.000 1.274 85 W CB -0.129 29.390 29.460 0.099 0.000 1.148 85 W HN 0.211 nan 8.180 nan 0.000 0.498 86 Q N -0.285 119.643 119.800 0.214 0.000 2.124 86 Q HA -0.257 4.088 4.340 0.009 0.000 0.202 86 Q C 2.098 178.101 176.000 0.005 0.000 0.977 86 Q CA 1.813 57.674 55.803 0.098 0.000 0.850 86 Q CB -0.447 28.338 28.738 0.079 0.000 0.901 86 Q HN 0.460 nan 8.270 nan 0.000 0.429 87 E N 0.318 120.509 120.200 -0.014 0.000 2.047 87 E HA -0.210 4.145 4.350 0.009 0.000 0.191 87 E C 1.776 178.284 176.600 -0.154 0.000 0.987 87 E CA 0.776 57.139 56.400 -0.063 0.000 0.799 87 E CB -0.148 29.534 29.700 -0.030 0.000 0.752 87 E HN 0.298 nan 8.360 nan 0.000 0.449 88 F N 1.451 121.129 119.950 -0.453 0.000 2.091 88 F HA -0.200 4.333 4.527 0.009 0.000 0.299 88 F C 2.114 177.676 175.800 -0.396 0.000 1.103 88 F CA 2.018 59.624 58.000 -0.655 0.000 1.228 88 F CB -0.577 37.462 39.000 -1.602 0.000 0.984 88 F HN 0.113 nan 8.300 nan 0.000 0.477 89 A N 0.039 122.671 122.820 -0.313 0.000 1.968 89 A HA 0.051 4.376 4.320 0.009 0.000 0.217 89 A C 2.464 179.894 177.584 -0.257 0.000 1.169 89 A CA 1.328 53.204 52.037 -0.268 0.000 0.638 89 A CB -1.747 17.260 19.000 0.011 0.000 0.812 89 A HN 0.521 nan 8.150 nan 0.000 0.446 90 G N -0.635 108.051 108.800 -0.189 0.000 2.418 90 G HA2 -0.214 3.751 3.960 0.009 0.000 0.217 90 G HA3 -0.214 3.751 3.960 0.009 0.000 0.217 90 G C 1.555 176.339 174.900 -0.194 0.000 1.158 90 G CA 0.996 46.007 45.100 -0.147 0.000 0.771 90 G HN 0.639 nan 8.290 nan 0.000 0.545 91 Q N -0.151 119.490 119.800 -0.265 0.000 2.398 91 Q HA 0.108 4.453 4.340 0.009 0.000 0.204 91 Q C 0.230 176.035 176.000 -0.324 0.000 0.932 91 Q CA 0.294 55.947 55.803 -0.250 0.000 0.916 91 Q CB 0.376 28.990 28.738 -0.208 0.000 1.024 91 Q HN 0.378 nan 8.270 nan 0.000 0.504 92 N N 0.816 119.213 118.700 -0.505 0.000 2.679 92 N HA 0.124 4.870 4.740 0.009 0.000 0.302 92 N C -2.303 172.967 175.510 -0.401 0.000 1.941 92 N CA -0.778 51.962 53.050 -0.516 0.000 0.875 92 N CB 1.196 39.154 38.487 -0.882 0.000 1.278 92 N HN 0.101 nan 8.380 nan 0.000 0.490 93 P HA -0.074 nan 4.420 nan 0.000 0.222 93 P C 0.378 177.599 177.300 -0.132 0.000 1.147 93 P CA 1.095 64.092 63.100 -0.172 0.000 0.790 93 P CB 0.442 32.066 31.700 -0.126 0.000 0.780 94 D N -1.053 119.268 120.400 -0.132 0.000 2.349 94 D HA 0.012 4.657 4.640 0.009 0.000 0.224 94 D C 0.559 176.808 176.300 -0.086 0.000 1.029 94 D CA 0.420 54.361 54.000 -0.098 0.000 0.879 94 D CB -0.069 40.679 40.800 -0.086 0.000 0.906 94 D HN 0.214 nan 8.370 nan 0.000 0.528 95 C N 0.732 119.977 119.300 -0.093 0.000 2.647 95 C HA 0.310 4.776 4.460 0.009 0.000 0.296 95 C C 1.985 177.004 174.990 0.048 0.000 1.403 95 C CA -0.362 58.647 59.018 -0.015 0.000 1.781 95 C CB -0.911 26.850 27.740 0.034 0.000 2.464 95 C HN 0.297 nan 8.230 nan 0.000 0.559 96 L N 0.690 121.918 121.223 0.009 0.000 2.609 96 L HA 0.078 4.423 4.340 0.009 0.000 0.230 96 L C 2.623 179.514 176.870 0.036 0.000 1.087 96 L CA 0.564 55.449 54.840 0.074 0.000 0.874 96 L CB -0.302 41.795 42.059 0.062 0.000 1.114 96 L HN 0.484 nan 8.230 nan 0.000 0.488 97 E N 0.202 120.364 120.200 -0.064 0.000 2.208 97 E HA -0.191 4.164 4.350 0.009 0.000 0.193 97 E C 0.342 176.881 176.600 -0.102 0.000 0.988 97 E CA 1.061 57.406 56.400 -0.091 0.000 0.828 97 E CB -0.168 29.396 29.700 -0.227 0.000 0.763 97 E HN 0.603 nan 8.360 nan 0.000 0.478 98 H N 0.515 119.505 119.070 -0.134 0.000 2.474 98 H HA 0.405 4.966 4.556 0.009 0.000 0.250 98 H C -0.816 173.778 175.328 -1.225 0.000 1.307 98 H CA -0.532 55.134 56.048 -0.637 0.000 1.058 98 H CB 0.372 29.970 29.762 -0.274 0.000 1.693 98 H HN -0.005 nan 8.280 nan 0.000 0.552 99 L N 1.057 121.907 121.223 -0.621 0.000 2.381 99 L HA 0.756 5.101 4.340 0.009 0.000 0.268 99 L C -0.456 176.445 176.870 0.051 0.000 0.997 99 L CA -1.079 53.589 54.840 -0.287 0.000 0.818 99 L CB 2.085 44.211 42.059 0.112 0.000 1.310 99 L HN 0.276 nan 8.230 nan 0.000 0.416 100 A N 1.893 124.875 122.820 0.269 0.000 2.350 100 A HA 0.869 5.195 4.320 0.009 0.000 0.324 100 A C -0.418 177.367 177.584 0.334 0.000 1.118 100 A CA -0.502 51.761 52.037 0.376 0.000 0.783 100 A CB 1.632 20.878 19.000 0.411 0.000 1.236 100 A HN 0.739 nan 8.150 nan 0.000 0.457 101 A N 1.647 124.595 122.820 0.213 0.000 2.331 101 A HA 0.652 4.977 4.320 0.009 0.000 0.283 101 A C 0.394 178.025 177.584 0.077 0.000 1.142 101 A CA -0.185 51.920 52.037 0.113 0.000 0.812 101 A CB 0.141 18.975 19.000 -0.276 0.000 1.074 101 A HN 0.858 nan 8.150 nan 0.000 0.497 102 S N 0.636 116.402 115.700 0.111 0.000 2.608 102 S HA 0.771 5.246 4.470 0.009 0.000 0.291 102 S C -0.050 174.577 174.600 0.045 0.000 1.146 102 S CA -0.500 57.748 58.200 0.080 0.000 1.043 102 S CB 1.474 64.726 63.200 0.087 0.000 1.037 102 S HN 0.938 nan 8.310 nan 0.000 0.520 103 S N 0.097 115.844 115.700 0.078 0.000 2.537 103 S HA 0.682 5.158 4.470 0.009 0.000 0.271 103 S C -0.004 174.677 174.600 0.134 0.000 1.148 103 S CA -0.518 57.743 58.200 0.102 0.000 0.868 103 S CB 1.003 64.311 63.200 0.180 0.000 1.115 103 S HN 0.878 nan 8.310 nan 0.000 0.461 104 G N 0.745 109.581 108.800 0.060 0.000 2.543 104 G HA2 0.430 4.395 3.960 0.009 0.000 0.267 104 G HA3 0.430 4.395 3.960 0.009 0.000 0.267 104 G C 0.937 175.737 174.900 -0.166 0.000 1.406 104 G CA 0.295 45.397 45.100 0.003 0.000 1.048 104 G HN 0.992 nan 8.290 nan 0.000 0.548 105 T N -2.624 111.729 114.554 -0.335 0.000 3.086 105 T HA 0.322 4.677 4.350 0.009 0.000 0.250 105 T C 1.224 175.663 174.700 -0.435 0.000 1.074 105 T CA 0.440 62.006 62.100 -0.890 0.000 0.988 105 T CB 0.088 68.703 68.868 -0.421 0.000 0.988 105 T HN 0.701 nan 8.240 nan 0.000 0.530 106 G N 1.520 110.238 108.800 -0.136 0.000 2.544 106 G HA2 0.338 4.303 3.960 0.009 0.000 0.242 106 G HA3 0.338 4.303 3.960 0.009 0.000 0.242 106 G C 1.096 176.042 174.900 0.076 0.000 1.247 106 G CA 0.027 45.125 45.100 -0.003 0.000 0.840 106 G HN 0.351 nan 8.290 nan 0.000 0.578 107 S N 0.637 116.396 115.700 0.098 0.000 2.382 107 S HA -0.196 4.280 4.470 0.009 0.000 0.228 107 S C 2.455 177.172 174.600 0.195 0.000 1.027 107 S CA 1.728 60.018 58.200 0.150 0.000 0.991 107 S CB -0.535 62.719 63.200 0.090 0.000 0.823 107 S HN 0.666 nan 8.310 nan 0.000 0.469 108 S N 1.884 117.664 115.700 0.134 0.000 2.359 108 S HA -0.201 4.274 4.470 0.009 0.000 0.224 108 S C 1.583 176.261 174.600 0.129 0.000 1.035 108 S CA 1.799 60.071 58.200 0.121 0.000 1.018 108 S CB -1.027 62.227 63.200 0.090 0.000 0.876 108 S HN 0.581 nan 8.310 nan 0.000 0.448 109 D N 0.164 120.639 120.400 0.126 0.000 2.092 109 D HA -0.079 4.567 4.640 0.009 0.000 0.193 109 D C 1.560 177.969 176.300 0.182 0.000 0.994 109 D CA 1.252 55.320 54.000 0.114 0.000 0.828 109 D CB -0.600 40.251 40.800 0.085 0.000 0.963 109 D HN 0.507 nan 8.370 nan 0.000 0.450 110 F N 1.656 121.699 119.950 0.156 0.000 2.095 110 F HA -0.187 4.346 4.527 0.009 0.000 0.298 110 F C 2.163 178.043 175.800 0.133 0.000 1.104 110 F CA 1.611 59.744 58.000 0.221 0.000 1.232 110 F CB -0.050 39.140 39.000 0.317 0.000 0.987 110 F HN -0.049 nan 8.300 nan 0.000 0.475 111 E N -0.296 120.085 120.200 0.303 0.000 2.118 111 E HA -0.285 4.071 4.350 0.009 0.000 0.195 111 E C 2.144 178.759 176.600 0.024 0.000 0.992 111 E CA 1.628 58.122 56.400 0.158 0.000 0.804 111 E CB -0.298 29.502 29.700 0.166 0.000 0.741 111 E HN 0.626 nan 8.360 nan 0.000 0.458 112 Q N 0.257 120.071 119.800 0.023 0.000 2.119 112 Q HA -0.145 4.200 4.340 0.009 0.000 0.201 112 Q C 2.288 178.216 176.000 -0.120 0.000 0.972 112 Q CA 0.795 56.586 55.803 -0.020 0.000 0.847 112 Q CB -0.092 28.654 28.738 0.012 0.000 0.903 112 Q HN 0.187 nan 8.270 nan 0.000 0.433 113 L N 1.186 122.311 121.223 -0.163 0.000 2.017 113 L HA -0.208 4.138 4.340 0.009 0.000 0.208 113 L C 2.199 178.850 176.870 -0.364 0.000 1.073 113 L CA 1.961 56.627 54.840 -0.291 0.000 0.745 113 L CB -0.402 41.484 42.059 -0.288 0.000 0.894 113 L HN 0.199 nan 8.230 nan 0.000 0.432 114 E N -1.150 118.864 120.200 -0.311 0.000 2.077 114 E HA -0.270 4.086 4.350 0.009 0.000 0.193 114 E C 2.105 178.639 176.600 -0.111 0.000 0.989 114 E CA 1.372 57.684 56.400 -0.147 0.000 0.800 114 E CB -0.120 29.514 29.700 -0.110 0.000 0.746 114 E HN 0.678 nan 8.360 nan 0.000 0.452 115 Q N 0.132 119.869 119.800 -0.105 0.000 2.096 115 Q HA -0.186 4.159 4.340 0.009 0.000 0.204 115 Q C 2.382 178.301 176.000 -0.135 0.000 0.982 115 Q CA 1.607 57.363 55.803 -0.078 0.000 0.850 115 Q CB -0.150 28.566 28.738 -0.038 0.000 0.901 115 Q HN 0.426 nan 8.270 nan 0.000 0.422 116 I N 0.648 121.069 120.570 -0.248 0.000 2.179 116 I HA -0.303 3.872 4.170 0.009 0.000 0.242 116 I C 2.238 178.150 176.117 -0.341 0.000 1.088 116 I CA 1.132 62.192 61.300 -0.399 0.000 1.357 116 I CB -0.259 37.269 38.000 -0.787 0.000 1.051 116 I HN 0.191 nan 8.210 nan 0.000 0.409 117 L N 0.107 121.113 121.223 -0.361 0.000 2.083 117 L HA -0.211 4.134 4.340 0.009 0.000 0.209 117 L C 2.443 179.244 176.870 -0.115 0.000 1.083 117 L CA 1.470 56.126 54.840 -0.306 0.000 0.752 117 L CB -0.551 41.123 42.059 -0.641 0.000 0.899 117 L HN 0.283 nan 8.230 nan 0.000 0.433 118 E N -0.083 120.073 120.200 -0.073 0.000 2.107 118 E HA -0.131 4.224 4.350 0.009 0.000 0.191 118 E C 2.270 178.863 176.600 -0.011 0.000 0.982 118 E CA 0.958 57.359 56.400 0.001 0.000 0.809 118 E CB -0.049 29.663 29.700 0.019 0.000 0.756 118 E HN 0.467 nan 8.360 nan 0.000 0.459 119 A N 0.698 123.495 122.820 -0.038 0.000 2.016 119 A HA 0.004 4.330 4.320 0.009 0.000 0.217 119 A C 1.256 178.835 177.584 -0.008 0.000 1.162 119 A CA 0.638 52.665 52.037 -0.017 0.000 0.662 119 A CB 0.057 19.049 19.000 -0.014 0.000 0.812 119 A HN 0.119 nan 8.150 nan 0.000 0.450 120 I N -0.453 120.101 120.570 -0.027 0.000 2.750 120 I HA 0.227 4.402 4.170 0.009 0.000 0.279 120 I C -2.282 173.838 176.117 0.005 0.000 1.206 120 I CA -1.521 59.781 61.300 0.004 0.000 1.101 120 I CB 1.975 40.001 38.000 0.044 0.000 1.431 120 I HN -0.037 nan 8.210 nan 0.000 0.551 121 P HA -0.107 nan 4.420 nan 0.000 0.228 121 P C 1.111 178.414 177.300 0.005 0.000 1.151 121 P CA 0.973 64.085 63.100 0.020 0.000 0.770 121 P CB 0.195 31.905 31.700 0.017 0.000 0.786 122 Q N -1.070 118.740 119.800 0.016 0.000 2.369 122 Q HA 0.007 4.353 4.340 0.009 0.000 0.206 122 Q C 0.456 176.485 176.000 0.049 0.000 0.963 122 Q CA 0.554 56.369 55.803 0.020 0.000 0.894 122 Q CB -0.574 28.178 28.738 0.025 0.000 0.965 122 Q HN 0.113 nan 8.270 nan 0.000 0.475 123 V N 1.935 121.890 119.914 0.067 0.000 2.427 123 V HA 0.091 4.216 4.120 0.009 0.000 0.268 123 V C 0.712 176.854 176.094 0.080 0.000 1.046 123 V CA 0.033 62.403 62.300 0.116 0.000 0.970 123 V CB 1.130 33.002 31.823 0.081 0.000 1.001 123 V HN 0.129 nan 8.190 nan 0.000 0.476 124 K N 3.849 124.304 120.400 0.092 0.000 2.402 124 K HA 0.280 4.606 4.320 0.009 0.000 0.204 124 K C -0.642 175.835 176.600 -0.204 0.000 1.056 124 K CA 0.144 56.327 56.287 -0.174 0.000 1.069 124 K CB 0.659 33.026 32.500 -0.221 0.000 0.888 124 K HN 0.614 nan 8.250 nan 0.000 0.546 125 Y N -0.075 120.313 120.300 0.146 0.000 2.485 125 Y HA 0.513 5.069 4.550 0.009 0.000 0.345 125 Y C 0.077 176.021 175.900 0.074 0.000 0.998 125 Y CA -0.959 57.217 58.100 0.127 0.000 1.059 125 Y CB 1.932 40.552 38.460 0.267 0.000 1.234 125 Y HN -0.243 nan 8.280 nan 0.000 0.461 126 I N 2.414 123.065 120.570 0.134 0.000 2.466 126 I HA 0.296 4.472 4.170 0.009 0.000 0.289 126 I C -1.150 175.000 176.117 0.054 0.000 1.026 126 I CA -0.650 60.664 61.300 0.024 0.000 1.078 126 I CB 1.718 39.658 38.000 -0.100 0.000 1.249 126 I HN 0.581 nan 8.210 nan 0.000 0.429 127 C N 8.235 127.579 119.300 0.073 0.000 2.225 127 C HA 0.514 4.979 4.460 0.009 0.000 0.323 127 C C -0.045 175.014 174.990 0.114 0.000 1.164 127 C CA -0.537 58.526 59.018 0.075 0.000 1.565 127 C CB -0.930 26.857 27.740 0.079 0.000 2.124 127 C HN 0.615 nan 8.230 nan 0.000 0.461 128 L N 5.485 126.808 121.223 0.167 0.000 2.261 128 L HA 0.444 4.789 4.340 0.009 0.000 0.289 128 L C -0.382 176.683 176.870 0.325 0.000 1.059 128 L CA 0.264 55.293 54.840 0.315 0.000 0.816 128 L CB 0.811 43.109 42.059 0.398 0.000 1.191 128 L HN 0.647 nan 8.230 nan 0.000 0.431 129 D N 3.451 123.965 120.400 0.190 0.000 2.788 129 D HA 0.555 5.200 4.640 0.009 0.000 0.247 129 D C -1.032 175.213 176.300 -0.091 0.000 1.236 129 D CA -0.349 53.664 54.000 0.023 0.000 0.898 129 D CB 2.059 42.873 40.800 0.024 0.000 1.401 129 D HN 0.215 nan 8.370 nan 0.000 0.549 130 V N 0.975 120.712 119.914 -0.294 0.000 3.007 130 V HA 0.846 4.971 4.120 0.009 0.000 0.311 130 V C 1.238 177.191 176.094 -0.236 0.000 1.120 130 V CA -0.223 61.898 62.300 -0.299 0.000 0.980 130 V CB 1.109 32.649 31.823 -0.473 0.000 1.033 130 V HN 0.565 nan 8.190 nan 0.000 0.429 131 A N 1.855 124.593 122.820 -0.137 0.000 1.908 131 A HA -0.080 4.245 4.320 0.009 0.000 0.218 131 A C 1.245 178.780 177.584 -0.083 0.000 1.181 131 A CA 2.393 54.379 52.037 -0.085 0.000 0.627 131 A CB -0.671 18.302 19.000 -0.044 0.000 0.818 131 A HN 1.125 nan 8.150 nan 0.000 0.445 132 N N -0.466 118.169 118.700 -0.108 0.000 2.776 132 N HA 0.354 5.100 4.740 0.009 0.000 0.245 132 N C 0.529 175.979 175.510 -0.100 0.000 1.121 132 N CA 0.284 53.320 53.050 -0.023 0.000 0.852 132 N CB 0.596 39.100 38.487 0.029 0.000 1.142 132 N HN 0.073 nan 8.380 nan 0.000 0.514 133 G N 0.627 109.321 108.800 -0.177 0.000 2.956 133 G HA2 -0.116 3.849 3.960 0.009 0.000 0.207 133 G HA3 -0.116 3.849 3.960 0.009 0.000 0.207 133 G C 0.400 175.259 174.900 -0.068 0.000 1.162 133 G CA 0.344 45.299 45.100 -0.242 0.000 0.796 133 G HN 0.535 nan 8.290 nan 0.000 0.527 134 Y N 1.258 121.587 120.300 0.049 0.000 2.544 134 Y HA 0.116 4.671 4.550 0.009 0.000 0.286 134 Y C 2.105 178.062 175.900 0.094 0.000 1.141 134 Y CA 0.192 58.332 58.100 0.067 0.000 1.299 134 Y CB 0.233 38.709 38.460 0.026 0.000 1.030 134 Y HN 0.212 nan 8.280 nan 0.000 0.543 135 S N 0.475 116.308 115.700 0.222 0.000 2.564 135 S HA -0.049 4.426 4.470 0.009 0.000 0.278 135 S C 1.295 176.022 174.600 0.212 0.000 1.333 135 S CA -0.397 57.923 58.200 0.201 0.000 1.048 135 S CB 1.237 64.549 63.200 0.188 0.000 0.900 135 S HN 0.541 nan 8.310 nan 0.000 0.505 136 E N 1.595 121.894 120.200 0.165 0.000 2.153 136 E HA -0.279 4.076 4.350 0.009 0.000 0.194 136 E C 1.733 178.425 176.600 0.153 0.000 0.988 136 E CA 1.255 57.734 56.400 0.133 0.000 0.811 136 E CB -0.279 29.480 29.700 0.098 0.000 0.746 136 E HN 0.943 nan 8.360 nan 0.000 0.466 137 H N -0.587 118.547 119.070 0.107 0.000 2.352 137 H HA -0.187 4.375 4.556 0.009 0.000 0.299 137 H C 1.941 177.383 175.328 0.190 0.000 1.097 137 H CA 1.763 57.879 56.048 0.113 0.000 1.311 137 H CB -0.212 29.599 29.762 0.082 0.000 1.377 137 H HN 0.286 nan 8.280 nan 0.000 0.504 138 F N 1.125 121.138 119.950 0.106 0.000 2.146 138 F HA -0.155 4.378 4.527 0.009 0.000 0.298 138 F C 2.456 178.305 175.800 0.082 0.000 1.096 138 F CA 1.087 59.141 58.000 0.090 0.000 1.275 138 F CB -0.761 38.289 39.000 0.084 0.000 1.008 138 F HN -0.055 nan 8.300 nan 0.000 0.480 139 V N 0.430 120.343 119.914 -0.002 0.000 2.343 139 V HA -0.262 3.863 4.120 0.009 0.000 0.247 139 V C 2.433 178.442 176.094 -0.141 0.000 1.051 139 V CA 2.148 64.373 62.300 -0.124 0.000 1.036 139 V CB -0.623 31.188 31.823 -0.021 0.000 0.654 139 V HN 0.257 nan 8.190 nan 0.000 0.451 140 E N -0.672 119.479 120.200 -0.081 0.000 2.150 140 E HA -0.174 4.181 4.350 0.009 0.000 0.193 140 E C 1.970 178.501 176.600 -0.114 0.000 0.985 140 E CA 1.064 57.407 56.400 -0.094 0.000 0.814 140 E CB -0.355 29.302 29.700 -0.072 0.000 0.752 140 E HN 0.625 nan 8.360 nan 0.000 0.466 141 F N 1.527 121.305 119.950 -0.287 0.000 2.102 141 F HA -0.196 4.337 4.527 0.009 0.000 0.298 141 F C 2.245 177.909 175.800 -0.226 0.000 1.105 141 F CA 0.871 58.719 58.000 -0.254 0.000 1.239 141 F CB -0.354 38.521 39.000 -0.209 0.000 0.991 141 F HN -0.219 nan 8.300 nan 0.000 0.474 142 V N 0.851 120.552 119.914 -0.356 0.000 2.282 142 V HA -0.392 3.733 4.120 0.009 0.000 0.249 142 V C 2.430 178.346 176.094 -0.296 0.000 1.057 142 V CA 2.411 64.466 62.300 -0.409 0.000 1.032 142 V CB -0.769 30.780 31.823 -0.458 0.000 0.645 142 V HN 0.307 nan 8.190 nan 0.000 0.447 143 K N -0.399 119.860 120.400 -0.235 0.000 2.032 143 K HA -0.208 4.117 4.320 0.009 0.000 0.209 143 K C 1.947 178.437 176.600 -0.182 0.000 1.048 143 K CA 1.814 57.999 56.287 -0.170 0.000 0.927 143 K CB -0.367 32.055 32.500 -0.131 0.000 0.712 143 K HN 0.472 nan 8.250 nan 0.000 0.441 144 D N 0.398 120.655 120.400 -0.238 0.000 2.117 144 D HA -0.133 4.512 4.640 0.009 0.000 0.197 144 D C 1.977 178.144 176.300 -0.222 0.000 0.987 144 D CA 0.974 54.821 54.000 -0.254 0.000 0.829 144 D CB -0.291 40.307 40.800 -0.336 0.000 0.961 144 D HN -0.054 nan 8.370 nan 0.000 0.460 145 V N 1.027 120.768 119.914 -0.288 0.000 2.343 145 V HA -0.231 3.894 4.120 0.009 0.000 0.247 145 V C 2.482 178.556 176.094 -0.032 0.000 1.051 145 V CA 1.509 63.750 62.300 -0.098 0.000 1.036 145 V CB -0.439 31.253 31.823 -0.219 0.000 0.654 145 V HN 0.059 nan 8.190 nan 0.000 0.451 146 R N 1.290 121.738 120.500 -0.086 0.000 2.091 146 R HA -0.208 4.137 4.340 0.009 0.000 0.238 146 R C 2.179 178.448 176.300 -0.051 0.000 1.136 146 R CA 2.181 58.255 56.100 -0.043 0.000 0.959 146 R CB -0.646 29.618 30.300 -0.061 0.000 0.856 146 R HN 0.504 nan 8.270 nan 0.000 0.437 147 K N -0.521 119.823 120.400 -0.093 0.000 2.057 147 K HA -0.158 4.167 4.320 0.009 0.000 0.207 147 K C 2.174 178.684 176.600 -0.151 0.000 1.049 147 K CA 1.587 57.813 56.287 -0.102 0.000 0.931 147 K CB -0.154 32.279 32.500 -0.111 0.000 0.714 147 K HN 0.060 nan 8.250 nan 0.000 0.440 148 R N -0.301 120.057 120.500 -0.236 0.000 2.090 148 R HA -0.013 4.332 4.340 0.009 0.000 0.228 148 R C -0.131 175.726 176.300 -0.737 0.000 1.110 148 R CA 1.316 57.110 56.100 -0.510 0.000 0.973 148 R CB 0.085 30.002 30.300 -0.638 0.000 0.869 148 R HN 0.106 nan 8.270 nan 0.000 0.440 149 F N 0.954 120.863 119.950 -0.068 0.000 2.523 149 F HA 0.414 4.946 4.527 0.009 0.000 0.322 149 F C -1.741 174.079 175.800 0.033 0.000 1.361 149 F CA -2.667 55.302 58.000 -0.052 0.000 1.151 149 F CB 1.808 40.637 39.000 -0.286 0.000 1.391 149 F HN 0.006 nan 8.300 nan 0.000 0.566 150 P HA -0.156 nan 4.420 nan 0.000 0.225 150 P C 0.907 178.270 177.300 0.105 0.000 1.148 150 P CA 1.282 64.434 63.100 0.087 0.000 0.779 150 P CB 0.426 32.150 31.700 0.040 0.000 0.780 151 Q N -2.226 117.664 119.800 0.150 0.000 2.247 151 Q HA 0.105 4.451 4.340 0.009 0.000 0.211 151 Q C 0.020 176.015 176.000 -0.007 0.000 0.861 151 Q CA 0.119 55.959 55.803 0.062 0.000 0.949 151 Q CB -0.319 28.430 28.738 0.019 0.000 1.115 151 Q HN 0.426 nan 8.270 nan 0.000 0.507 152 H N -0.683 118.382 119.070 -0.008 0.000 2.511 152 H HA 0.304 4.865 4.556 0.009 0.000 0.346 152 H C -0.283 174.955 175.328 -0.151 0.000 1.128 152 H CA 0.156 56.143 56.048 -0.102 0.000 1.342 152 H CB 1.045 30.739 29.762 -0.114 0.000 1.470 152 H HN -0.145 nan 8.280 nan 0.000 0.546 153 T N 4.082 118.509 114.554 -0.210 0.000 2.780 153 T HA 0.349 4.704 4.350 0.009 0.000 0.294 153 T C 0.440 175.031 174.700 -0.182 0.000 0.949 153 T CA -0.396 61.516 62.100 -0.314 0.000 1.074 153 T CB 0.075 68.495 68.868 -0.746 0.000 0.910 153 T HN 0.332 nan 8.240 nan 0.000 0.501 154 I N 4.098 124.583 120.570 -0.141 0.000 2.339 154 I HA 0.348 4.523 4.170 0.009 0.000 0.290 154 I C 0.120 176.174 176.117 -0.106 0.000 0.994 154 I CA -0.570 60.680 61.300 -0.083 0.000 1.191 154 I CB 1.326 39.290 38.000 -0.060 0.000 1.343 154 I HN 0.418 nan 8.210 nan 0.000 0.458 155 M N 5.971 125.521 119.600 -0.083 0.000 2.209 155 M HA 0.675 5.160 4.480 0.009 0.000 0.355 155 M C -0.295 176.011 176.300 0.011 0.000 1.171 155 M CA -0.302 54.943 55.300 -0.092 0.000 1.069 155 M CB 1.698 34.211 32.600 -0.145 0.000 1.622 155 M HN 0.656 nan 8.290 nan 0.000 0.459 156 A N 2.355 125.205 122.820 0.050 0.000 2.427 156 A HA 0.962 5.288 4.320 0.009 0.000 0.298 156 A C -0.518 177.201 177.584 0.225 0.000 1.036 156 A CA -0.435 51.729 52.037 0.212 0.000 0.701 156 A CB 1.625 20.698 19.000 0.122 0.000 1.250 156 A HN 0.956 nan 8.150 nan 0.000 0.412 157 G N 0.876 109.838 108.800 0.268 0.000 2.495 157 G HA2 0.538 4.503 3.960 0.009 0.000 0.294 157 G HA3 0.538 4.503 3.960 0.009 0.000 0.294 157 G C -1.981 172.799 174.900 -0.200 0.000 1.397 157 G CA -0.726 44.401 45.100 0.046 0.000 0.790 157 G HN 0.675 nan 8.290 nan 0.000 0.486 158 N N -1.039 117.540 118.700 -0.202 0.000 2.335 158 N HA 0.807 5.552 4.740 0.009 0.000 0.304 158 N C -0.181 175.265 175.510 -0.106 0.000 1.135 158 N CA -0.348 52.645 53.050 -0.094 0.000 0.817 158 N CB 2.264 40.720 38.487 -0.052 0.000 1.294 158 N HN 0.987 nan 8.380 nan 0.000 0.497 159 V N -2.109 117.744 119.914 -0.102 0.000 3.181 159 V HA 0.719 4.844 4.120 0.009 0.000 0.308 159 V C 0.102 176.174 176.094 -0.037 0.000 1.214 159 V CA -0.829 61.373 62.300 -0.163 0.000 1.053 159 V CB 1.660 33.204 31.823 -0.465 0.000 1.069 159 V HN 0.423 nan 8.190 nan 0.000 0.441 160 V N -2.309 117.620 119.914 0.026 0.000 3.382 160 V HA 0.503 4.628 4.120 0.009 0.000 0.296 160 V C 0.408 176.286 176.094 -0.359 0.000 1.529 160 V CA 0.726 62.930 62.300 -0.161 0.000 1.048 160 V CB -0.421 31.287 31.823 -0.192 0.000 0.878 160 V HN 1.350 nan 8.190 nan 0.000 0.442 161 T N -3.778 110.684 114.554 -0.154 0.000 2.903 161 T HA 0.669 5.024 4.350 0.009 0.000 0.299 161 T C 1.156 175.811 174.700 -0.074 0.000 1.093 161 T CA 0.206 62.204 62.100 -0.169 0.000 1.002 161 T CB 1.536 70.358 68.868 -0.076 0.000 1.127 161 T HN 0.311 nan 8.240 nan 0.000 0.488 162 G N 1.149 109.913 108.800 -0.060 0.000 2.440 162 G HA2 -0.243 3.722 3.960 0.009 0.000 0.218 162 G HA3 -0.243 3.722 3.960 0.009 0.000 0.218 162 G C 1.346 176.234 174.900 -0.021 0.000 1.154 162 G CA 1.134 46.211 45.100 -0.039 0.000 0.767 162 G HN 0.951 nan 8.290 nan 0.000 0.552 163 E N 0.150 120.354 120.200 0.008 0.000 2.153 163 E HA -0.151 4.204 4.350 0.009 0.000 0.194 163 E C 2.225 178.827 176.600 0.003 0.000 0.988 163 E CA 1.286 57.697 56.400 0.019 0.000 0.811 163 E CB -0.447 29.281 29.700 0.047 0.000 0.746 163 E HN 0.405 nan 8.360 nan 0.000 0.466 164 M N 0.562 120.151 119.600 -0.018 0.000 2.334 164 M HA 0.044 4.529 4.480 0.009 0.000 0.266 164 M C 2.127 178.362 176.300 -0.109 0.000 1.082 164 M CA 0.467 55.706 55.300 -0.102 0.000 1.141 164 M CB -0.000 32.399 32.600 -0.334 0.000 1.380 164 M HN -0.022 nan 8.290 nan 0.000 0.440 165 V N 0.500 120.358 119.914 -0.094 0.000 2.255 165 V HA -0.328 3.797 4.120 0.009 0.000 0.247 165 V C 2.088 178.154 176.094 -0.047 0.000 1.051 165 V CA 2.234 64.491 62.300 -0.072 0.000 1.018 165 V CB -0.790 30.990 31.823 -0.072 0.000 0.641 165 V HN 0.499 nan 8.190 nan 0.000 0.445 166 E N -0.200 119.978 120.200 -0.036 0.000 2.058 166 E HA -0.319 4.037 4.350 0.009 0.000 0.194 166 E C 2.246 178.833 176.600 -0.022 0.000 0.997 166 E CA 1.644 58.031 56.400 -0.022 0.000 0.801 166 E CB -0.217 29.476 29.700 -0.012 0.000 0.746 166 E HN 0.745 nan 8.360 nan 0.000 0.450 167 E N 1.036 121.222 120.200 -0.024 0.000 2.085 167 E HA -0.208 4.147 4.350 0.009 0.000 0.194 167 E C 2.108 178.686 176.600 -0.037 0.000 0.994 167 E CA 0.957 57.343 56.400 -0.023 0.000 0.801 167 E CB -0.058 29.633 29.700 -0.016 0.000 0.743 167 E HN 0.195 nan 8.360 nan 0.000 0.453 168 L N 0.309 121.504 121.223 -0.046 0.000 2.093 168 L HA -0.129 4.217 4.340 0.009 0.000 0.208 168 L C 2.516 179.355 176.870 -0.052 0.000 1.085 168 L CA 0.776 55.579 54.840 -0.061 0.000 0.755 168 L CB -0.285 41.747 42.059 -0.044 0.000 0.904 168 L HN 0.253 nan 8.230 nan 0.000 0.435 169 I N -0.239 120.313 120.570 -0.030 0.000 2.179 169 I HA -0.309 3.866 4.170 0.009 0.000 0.242 169 I C 2.332 178.441 176.117 -0.012 0.000 1.088 169 I CA 1.381 62.675 61.300 -0.012 0.000 1.357 169 I CB -0.185 37.817 38.000 0.003 0.000 1.051 169 I HN 0.201 nan 8.210 nan 0.000 0.409 170 L N -0.318 120.895 121.223 -0.016 0.000 2.201 170 L HA -0.144 4.201 4.340 0.009 0.000 0.212 170 L C 2.304 179.158 176.870 -0.027 0.000 1.105 170 L CA 0.861 55.693 54.840 -0.014 0.000 0.775 170 L CB -0.438 41.615 42.059 -0.011 0.000 0.913 170 L HN 0.143 nan 8.230 nan 0.000 0.440 171 S N -0.733 114.940 115.700 -0.045 0.000 2.562 171 S HA 0.141 4.617 4.470 0.009 0.000 0.221 171 S C 1.441 175.995 174.600 -0.077 0.000 0.975 171 S CA 0.830 58.990 58.200 -0.066 0.000 0.918 171 S CB 0.468 63.613 63.200 -0.091 0.000 0.772 171 S HN 0.679 nan 8.310 nan 0.000 0.531 172 G N 0.486 109.251 108.800 -0.058 0.000 2.485 172 G HA2 -0.018 3.947 3.960 0.009 0.000 0.181 172 G HA3 -0.018 3.947 3.960 0.009 0.000 0.181 172 G C 0.147 175.021 174.900 -0.044 0.000 0.999 172 G CA -0.292 44.779 45.100 -0.049 0.000 0.721 172 G HN 0.682 nan 8.290 nan 0.000 0.486 173 A N 0.570 123.354 122.820 -0.059 0.000 2.445 173 A HA 0.553 4.878 4.320 0.009 0.000 0.242 173 A C 1.048 178.627 177.584 -0.008 0.000 1.075 173 A CA 0.916 52.924 52.037 -0.049 0.000 0.777 173 A CB 0.329 19.296 19.000 -0.055 0.000 1.013 173 A HN 0.175 nan 8.150 nan 0.000 0.493 174 D N 0.541 120.930 120.400 -0.018 0.000 2.259 174 D HA 0.138 4.783 4.640 0.009 0.000 0.216 174 D C 0.099 176.448 176.300 0.082 0.000 0.961 174 D CA 1.323 55.348 54.000 0.042 0.000 0.878 174 D CB 0.219 40.978 40.800 -0.067 0.000 1.009 174 D HN 0.547 nan 8.370 nan 0.000 0.490 175 I N 1.924 122.481 120.570 -0.021 0.000 2.499 175 I HA 0.203 4.378 4.170 0.009 0.000 0.288 175 I C -0.781 175.320 176.117 -0.026 0.000 1.048 175 I CA -0.733 60.562 61.300 -0.009 0.000 1.062 175 I CB 2.729 40.621 38.000 -0.180 0.000 1.238 175 I HN -0.277 nan 8.210 nan 0.000 0.426 176 I N 5.179 125.753 120.570 0.007 0.000 2.359 176 I HA 0.331 4.507 4.170 0.009 0.000 0.294 176 I C 0.100 176.212 176.117 -0.009 0.000 0.987 176 I CA -0.716 60.582 61.300 -0.002 0.000 1.225 176 I CB 1.444 39.436 38.000 -0.012 0.000 1.366 176 I HN 0.571 nan 8.210 nan 0.000 0.466 177 K N 5.134 125.529 120.400 -0.009 0.000 2.227 177 K HA 0.559 4.885 4.320 0.009 0.000 0.280 177 K C -1.210 175.381 176.600 -0.015 0.000 1.041 177 K CA -0.362 55.916 56.287 -0.016 0.000 0.905 177 K CB 1.102 33.591 32.500 -0.019 0.000 1.068 177 K HN 0.409 nan 8.250 nan 0.000 0.470 178 V N 3.124 123.034 119.914 -0.006 0.000 2.448 178 V HA 0.780 4.905 4.120 0.009 0.000 0.295 178 V C -0.098 175.998 176.094 0.003 0.000 1.025 178 V CA -0.299 61.994 62.300 -0.012 0.000 0.859 178 V CB 1.330 33.147 31.823 -0.010 0.000 0.988 178 V HN 0.988 nan 8.190 nan 0.000 0.431 179 G N 5.054 113.855 108.800 0.002 0.000 2.380 179 G HA2 0.190 4.155 3.960 0.009 0.000 0.250 179 G HA3 0.190 4.155 3.960 0.009 0.000 0.250 179 G C -1.456 173.458 174.900 0.023 0.000 1.578 179 G CA -0.853 44.257 45.100 0.016 0.000 0.974 179 G HN 0.593 nan 8.290 nan 0.000 0.680 180 I N 2.387 122.979 120.570 0.038 0.000 2.448 180 I HA 0.524 4.699 4.170 0.009 0.000 0.281 180 I C 1.179 177.316 176.117 0.033 0.000 1.027 180 I CA 0.318 61.643 61.300 0.041 0.000 1.111 180 I CB 1.643 39.684 38.000 0.068 0.000 1.236 180 I HN 1.668 nan 8.210 nan 0.000 0.452 181 G N 6.663 115.475 108.800 0.020 0.000 2.162 181 G HA2 -0.185 3.781 3.960 0.009 0.000 0.260 181 G HA3 -0.185 3.781 3.960 0.009 0.000 0.260 181 G C -1.246 173.660 174.900 0.011 0.000 0.976 181 G CA 0.144 45.252 45.100 0.012 0.000 0.655 181 G HN 0.538 nan 8.290 nan 0.000 0.533 182 P HA 0.182 nan 4.420 nan 0.000 0.240 182 P C 1.370 178.695 177.300 0.041 0.000 1.190 182 P CA 1.098 64.206 63.100 0.014 0.000 0.781 182 P CB -0.036 31.666 31.700 0.002 0.000 0.931 183 G N 1.026 109.853 108.800 0.045 0.000 2.491 183 G HA2 0.150 4.115 3.960 0.009 0.000 0.238 183 G HA3 0.150 4.115 3.960 0.009 0.000 0.238 183 G C 1.224 176.166 174.900 0.070 0.000 1.277 183 G CA 0.257 45.396 45.100 0.066 0.000 0.851 183 G HN 0.194 nan 8.290 nan 0.000 0.573 184 S N -0.168 115.602 115.700 0.116 0.000 2.419 184 S HA -0.154 4.321 4.470 0.009 0.000 0.233 184 S C 1.668 176.325 174.600 0.096 0.000 1.016 184 S CA 1.467 59.744 58.200 0.129 0.000 0.974 184 S CB -0.201 63.119 63.200 0.200 0.000 0.786 184 S HN 1.228 nan 8.310 nan 0.000 0.492 185 V N -1.764 118.172 119.914 0.036 0.000 3.176 185 V HA 0.470 4.595 4.120 0.009 0.000 0.332 185 V C 0.562 176.614 176.094 -0.070 0.000 1.414 185 V CA -1.015 61.244 62.300 -0.069 0.000 1.133 185 V CB -1.187 30.460 31.823 -0.294 0.000 1.088 185 V HN 0.558 nan 8.190 nan 0.000 0.473 186 C N 2.287 121.570 119.300 -0.028 0.000 2.466 186 C HA 0.691 5.156 4.460 0.009 0.000 0.379 186 C C 1.735 176.715 174.990 -0.015 0.000 1.251 186 C CA 0.904 59.908 59.018 -0.023 0.000 2.263 186 C CB 1.194 28.931 27.740 -0.006 0.000 2.511 186 C HN 0.790 nan 8.230 nan 0.000 0.573 187 T N 0.110 114.653 114.554 -0.018 0.000 3.170 187 T HA 0.086 4.442 4.350 0.009 0.000 0.288 187 T C 1.100 175.791 174.700 -0.014 0.000 0.992 187 T CA 0.375 62.466 62.100 -0.016 0.000 0.909 187 T CB -0.221 68.636 68.868 -0.020 0.000 1.133 187 T HN 0.666 nan 8.240 nan 0.000 0.530 188 T N 2.614 117.160 114.554 -0.012 0.000 2.699 188 T HA -0.129 4.227 4.350 0.009 0.000 0.268 188 T C 2.049 176.744 174.700 -0.009 0.000 1.036 188 T CA 1.547 63.641 62.100 -0.010 0.000 1.147 188 T CB -0.204 68.661 68.868 -0.005 0.000 0.862 188 T HN 0.463 nan 8.240 nan 0.000 0.446 189 R N 0.621 121.116 120.500 -0.008 0.000 2.096 189 R HA -0.010 4.336 4.340 0.009 0.000 0.235 189 R C 2.521 178.813 176.300 -0.013 0.000 1.127 189 R CA 0.882 56.976 56.100 -0.010 0.000 0.968 189 R CB -0.067 30.226 30.300 -0.011 0.000 0.861 189 R HN 0.210 nan 8.270 nan 0.000 0.440 190 K N 0.558 120.951 120.400 -0.013 0.000 2.155 190 K HA -0.051 4.274 4.320 0.009 0.000 0.203 190 K C 1.772 178.363 176.600 -0.015 0.000 1.052 190 K CA 1.012 57.291 56.287 -0.014 0.000 0.948 190 K CB 0.105 32.597 32.500 -0.014 0.000 0.728 190 K HN 0.033 nan 8.250 nan 0.000 0.448 191 K N -0.026 120.365 120.400 -0.015 0.000 2.243 191 K HA 0.010 4.335 4.320 0.009 0.000 0.201 191 K C 1.917 178.509 176.600 -0.012 0.000 1.051 191 K CA 1.325 57.603 56.287 -0.015 0.000 0.970 191 K CB 0.125 32.615 32.500 -0.016 0.000 0.755 191 K HN 0.387 nan 8.250 nan 0.000 0.465 192 T N -5.046 109.501 114.554 -0.012 0.000 2.966 192 T HA 0.231 4.586 4.350 0.009 0.000 0.254 192 T C 1.369 176.060 174.700 -0.015 0.000 0.961 192 T CA 0.763 62.856 62.100 -0.012 0.000 0.915 192 T CB 0.582 69.444 68.868 -0.010 0.000 1.186 192 T HN 0.200 nan 8.240 nan 0.000 0.505 193 G N 1.252 110.043 108.800 -0.015 0.000 2.184 193 G HA2 -0.229 3.736 3.960 0.009 0.000 0.264 193 G HA3 -0.229 3.736 3.960 0.009 0.000 0.264 193 G C 0.063 174.952 174.900 -0.018 0.000 0.975 193 G CA 0.203 45.292 45.100 -0.018 0.000 0.642 193 G HN 0.826 nan 8.290 nan 0.000 0.536 194 V N 0.416 120.321 119.914 -0.015 0.000 2.509 194 V HA 0.835 4.961 4.120 0.009 0.000 0.284 194 V C 0.915 177.012 176.094 0.005 0.000 1.047 194 V CA 0.778 63.070 62.300 -0.012 0.000 0.952 194 V CB 1.162 32.972 31.823 -0.022 0.000 0.988 194 V HN 1.426 nan 8.190 nan 0.000 0.469 195 G N 3.194 112.011 108.800 0.029 0.000 2.325 195 G HA2 0.466 4.431 3.960 0.009 0.000 0.295 195 G HA3 0.466 4.431 3.960 0.009 0.000 0.295 195 G C -2.250 172.746 174.900 0.160 0.000 1.274 195 G CA -0.433 44.706 45.100 0.066 0.000 0.857 195 G HN 0.514 nan 8.290 nan 0.000 0.499 196 Y N 0.123 120.397 120.300 -0.043 0.000 2.376 196 Y HA 0.495 5.050 4.550 0.009 0.000 0.321 196 Y C -2.465 173.387 175.900 -0.080 0.000 1.189 196 Y CA -1.025 57.044 58.100 -0.050 0.000 1.069 196 Y CB 2.600 41.043 38.460 -0.029 0.000 1.292 196 Y HN 0.479 nan 8.280 nan 0.000 0.430 197 P HA 0.001 nan 4.420 nan 0.000 0.262 197 P C 0.116 177.361 177.300 -0.091 0.000 1.182 197 P CA 0.393 63.417 63.100 -0.127 0.000 0.761 197 P CB 1.038 32.622 31.700 -0.193 0.000 0.795 198 Q N 3.569 123.234 119.800 -0.225 0.000 2.119 198 Q HA -0.148 4.197 4.340 0.009 0.000 0.201 198 Q C 1.520 177.329 176.000 -0.319 0.000 0.972 198 Q CA 1.552 57.187 55.803 -0.279 0.000 0.847 198 Q CB -0.874 27.586 28.738 -0.463 0.000 0.903 198 Q HN 0.375 nan 8.270 nan 0.000 0.433 199 L N -0.354 120.584 121.223 -0.475 0.000 2.056 199 L HA -0.084 4.261 4.340 0.009 0.000 0.207 199 L C 2.086 178.905 176.870 -0.085 0.000 1.078 199 L CA 1.961 56.637 54.840 -0.272 0.000 0.749 199 L CB -0.790 41.079 42.059 -0.316 0.000 0.901 199 L HN 0.133 nan 8.230 nan 0.000 0.433 200 S N -0.293 115.370 115.700 -0.061 0.000 2.368 200 S HA -0.137 4.338 4.470 0.009 0.000 0.225 200 S C 2.106 176.804 174.600 0.165 0.000 1.030 200 S CA 1.032 59.263 58.200 0.052 0.000 0.999 200 S CB -0.574 62.641 63.200 0.025 0.000 0.844 200 S HN 0.661 nan 8.310 nan 0.000 0.459 201 A N 1.197 124.143 122.820 0.211 0.000 1.883 201 A HA -0.089 4.236 4.320 0.009 0.000 0.217 201 A C 2.348 179.943 177.584 0.019 0.000 1.186 201 A CA 1.717 53.811 52.037 0.095 0.000 0.624 201 A CB -1.019 18.021 19.000 0.068 0.000 0.822 201 A HN 0.343 nan 8.150 nan 0.000 0.444 202 V N -0.117 119.819 119.914 0.037 0.000 2.295 202 V HA -0.341 3.784 4.120 0.009 0.000 0.246 202 V C 2.672 178.804 176.094 0.062 0.000 1.049 202 V CA 2.361 64.695 62.300 0.056 0.000 1.024 202 V CB -0.708 31.183 31.823 0.113 0.000 0.648 202 V HN 0.588 nan 8.190 nan 0.000 0.447 203 M N -0.429 119.223 119.600 0.088 0.000 2.065 203 M HA -0.243 4.242 4.480 0.009 0.000 0.259 203 M C 2.305 178.637 176.300 0.053 0.000 1.069 203 M CA 2.405 57.765 55.300 0.100 0.000 1.110 203 M CB -0.578 32.096 32.600 0.124 0.000 1.328 203 M HN 0.437 nan 8.290 nan 0.000 0.405 204 E N -0.028 120.201 120.200 0.047 0.000 2.051 204 E HA -0.211 4.144 4.350 0.009 0.000 0.192 204 E C 1.942 178.522 176.600 -0.033 0.000 0.991 204 E CA 1.849 58.261 56.400 0.020 0.000 0.799 204 E CB 0.011 29.730 29.700 0.031 0.000 0.748 204 E HN 0.563 nan 8.360 nan 0.000 0.449 205 C N 0.389 119.656 119.300 -0.056 0.000 2.457 205 C HA 0.130 4.595 4.460 0.009 0.000 0.278 205 C C 2.851 177.746 174.990 -0.158 0.000 1.309 205 C CA 0.602 59.565 59.018 -0.093 0.000 1.735 205 C CB -0.885 26.804 27.740 -0.084 0.000 1.992 205 C HN 0.634 nan 8.230 nan 0.000 0.493 206 A N 1.131 123.847 122.820 -0.174 0.000 1.877 206 A HA -0.209 4.116 4.320 0.009 0.000 0.216 206 A C 1.720 178.984 177.584 -0.533 0.000 1.186 206 A CA 2.262 54.035 52.037 -0.440 0.000 0.620 206 A CB -0.643 18.248 19.000 -0.180 0.000 0.822 206 A HN 0.506 nan 8.150 nan 0.000 0.443 207 D N 0.013 120.304 120.400 -0.183 0.000 2.117 207 D HA -0.046 4.599 4.640 0.009 0.000 0.197 207 D C 2.231 178.483 176.300 -0.081 0.000 0.987 207 D CA 1.597 55.554 54.000 -0.071 0.000 0.829 207 D CB -0.403 40.397 40.800 0.001 0.000 0.961 207 D HN 0.424 nan 8.370 nan 0.000 0.460 208 A N 0.796 123.560 122.820 -0.093 0.000 1.877 208 A HA -0.036 4.289 4.320 0.009 0.000 0.216 208 A C 2.284 179.821 177.584 -0.080 0.000 1.186 208 A CA 2.298 54.295 52.037 -0.066 0.000 0.620 208 A CB -0.848 18.116 19.000 -0.059 0.000 0.822 208 A HN 0.237 nan 8.150 nan 0.000 0.443 209 A N -0.642 122.087 122.820 -0.153 0.000 1.898 209 A HA -0.162 4.163 4.320 0.009 0.000 0.216 209 A C 1.904 179.459 177.584 -0.049 0.000 1.181 209 A CA 1.632 53.597 52.037 -0.121 0.000 0.620 209 A CB -1.016 17.886 19.000 -0.164 0.000 0.819 209 A HN 0.767 nan 8.150 nan 0.000 0.442 210 H N -1.175 117.857 119.070 -0.062 0.000 2.462 210 H HA 0.009 4.570 4.556 0.009 0.000 0.292 210 H C 2.285 177.585 175.328 -0.047 0.000 1.049 210 H CA 0.179 56.178 56.048 -0.082 0.000 1.334 210 H CB -0.012 29.718 29.762 -0.054 0.000 1.404 210 H HN 0.542 nan 8.280 nan 0.000 0.544 211 G N 0.732 109.578 108.800 0.077 0.000 2.448 211 G HA2 -0.180 3.785 3.960 0.009 0.000 0.219 211 G HA3 -0.180 3.785 3.960 0.009 0.000 0.219 211 G C 1.292 176.210 174.900 0.030 0.000 1.127 211 G CA 0.507 45.633 45.100 0.044 0.000 0.766 211 G HN 0.295 nan 8.290 nan 0.000 0.552 212 L N -0.661 120.576 121.223 0.023 0.000 2.628 212 L HA 0.245 4.591 4.340 0.009 0.000 0.229 212 L C 0.758 177.643 176.870 0.025 0.000 1.137 212 L CA -0.108 54.744 54.840 0.021 0.000 0.909 212 L CB 0.145 42.213 42.059 0.015 0.000 1.137 212 L HN 0.143 nan 8.230 nan 0.000 0.470 213 K N -0.236 120.174 120.400 0.016 0.000 3.160 213 K HA -0.162 4.164 4.320 0.009 0.000 0.280 213 K C 0.606 177.187 176.600 -0.032 0.000 1.154 213 K CA 0.463 56.744 56.287 -0.010 0.000 0.822 213 K CB -2.106 30.410 32.500 0.025 0.000 1.239 213 K HN 0.498 nan 8.250 nan 0.000 0.489 214 G N -0.325 108.452 108.800 -0.039 0.000 2.568 214 G HA2 0.589 4.555 3.960 0.009 0.000 0.293 214 G HA3 0.589 4.555 3.960 0.009 0.000 0.293 214 G C -0.663 174.099 174.900 -0.232 0.000 1.347 214 G CA -0.496 44.604 45.100 0.000 0.000 1.039 214 G HN 0.284 nan 8.290 nan 0.000 0.523 215 H N -1.907 117.243 119.070 0.133 0.000 2.946 215 H HA 0.601 5.162 4.556 0.009 0.000 0.365 215 H C -0.191 175.184 175.328 0.078 0.000 1.197 215 H CA -0.591 55.528 56.048 0.118 0.000 1.131 215 H CB 2.147 31.935 29.762 0.043 0.000 1.849 215 H HN 0.654 nan 8.280 nan 0.000 0.555 216 I N -0.756 119.947 120.570 0.222 0.000 2.828 216 I HA 0.617 4.793 4.170 0.009 0.000 0.302 216 I C -1.264 174.983 176.117 0.216 0.000 1.101 216 I CA -1.028 60.356 61.300 0.139 0.000 1.031 216 I CB 2.128 40.153 38.000 0.043 0.000 1.231 216 I HN 0.407 nan 8.210 nan 0.000 0.427 217 I N 3.499 124.137 120.570 0.113 0.000 2.354 217 I HA 0.240 4.415 4.170 0.009 0.000 0.292 217 I C 0.367 176.523 176.117 0.066 0.000 0.989 217 I CA -0.430 60.932 61.300 0.103 0.000 1.188 217 I CB 1.850 39.836 38.000 -0.024 0.000 1.342 217 I HN 0.655 nan 8.210 nan 0.000 0.457 218 S N 4.544 120.287 115.700 0.071 0.000 2.414 218 S HA 0.071 4.546 4.470 0.009 0.000 0.290 218 S C -0.404 174.231 174.600 0.058 0.000 1.160 218 S CA -0.387 57.854 58.200 0.069 0.000 1.069 218 S CB -0.177 63.080 63.200 0.094 0.000 1.012 218 S HN 0.530 nan 8.310 nan 0.000 0.510 219 D N 3.906 124.338 120.400 0.053 0.000 2.454 219 D HA 0.607 5.252 4.640 0.009 0.000 0.225 219 D C 0.154 176.495 176.300 0.067 0.000 1.081 219 D CA 0.649 54.677 54.000 0.046 0.000 0.864 219 D CB 0.404 41.218 40.800 0.022 0.000 1.040 219 D HN 0.893 nan 8.370 nan 0.000 0.517 220 G N 1.496 110.351 108.800 0.092 0.000 2.576 220 G HA2 0.450 4.415 3.960 0.009 0.000 0.686 220 G HA3 0.450 4.415 3.960 0.009 0.000 0.686 220 G C 0.615 175.618 174.900 0.172 0.000 1.242 220 G CA -0.039 45.125 45.100 0.107 0.000 0.819 220 G HN 1.287 nan 8.290 nan 0.000 0.655 221 G N -1.748 107.154 108.800 0.170 0.000 2.175 221 G HA2 -0.045 3.920 3.960 0.009 0.000 0.244 221 G HA3 -0.045 3.920 3.960 0.009 0.000 0.244 221 G C 0.817 175.911 174.900 0.322 0.000 0.982 221 G CA 0.838 46.076 45.100 0.229 0.000 0.641 221 G HN 1.920 nan 8.290 nan 0.000 0.527 222 C N 1.973 121.391 119.300 0.198 0.000 2.415 222 C HA 0.669 5.134 4.460 0.009 0.000 0.369 222 C C 1.688 176.694 174.990 0.028 0.000 1.279 222 C CA 0.448 59.481 59.018 0.026 0.000 1.886 222 C CB 0.945 28.614 27.740 -0.117 0.000 2.468 222 C HN 0.875 nan 8.230 nan 0.000 0.553 223 S N 0.100 115.810 115.700 0.017 0.000 2.666 223 S HA 0.252 4.727 4.470 0.009 0.000 0.239 223 S C 0.125 174.722 174.600 -0.005 0.000 1.031 223 S CA -0.129 58.082 58.200 0.019 0.000 1.015 223 S CB -0.321 62.906 63.200 0.046 0.000 0.981 223 S HN 0.989 nan 8.310 nan 0.000 0.547 224 C N -1.641 117.641 119.300 -0.031 0.000 3.288 224 C HA 0.709 5.174 4.460 0.009 0.000 0.318 224 C C -2.469 172.489 174.990 -0.053 0.000 1.356 224 C CA -1.495 57.505 59.018 -0.030 0.000 1.359 224 C CB 0.817 28.548 27.740 -0.016 0.000 1.688 224 C HN 0.049 nan 8.230 nan 0.000 0.467 225 P HA 0.047 nan 4.420 nan 0.000 0.216 225 P C 1.705 178.986 177.300 -0.032 0.000 1.150 225 P CA 2.603 65.690 63.100 -0.021 0.000 0.837 225 P CB -0.089 31.615 31.700 0.006 0.000 0.786 226 G N -0.076 108.706 108.800 -0.029 0.000 2.442 226 G HA2 -0.260 3.705 3.960 0.009 0.000 0.219 226 G HA3 -0.260 3.705 3.960 0.009 0.000 0.219 226 G C 1.220 176.054 174.900 -0.109 0.000 1.141 226 G CA 0.922 46.005 45.100 -0.028 0.000 0.763 226 G HN 0.179 nan 8.290 nan 0.000 0.554 227 D N 0.252 120.525 120.400 -0.211 0.000 2.117 227 D HA -0.095 4.550 4.640 0.009 0.000 0.197 227 D C 2.804 178.695 176.300 -0.681 0.000 0.987 227 D CA 0.848 54.513 54.000 -0.557 0.000 0.829 227 D CB -0.496 39.978 40.800 -0.544 0.000 0.961 227 D HN 0.217 nan 8.370 nan 0.000 0.460 228 V N 1.539 121.227 119.914 -0.377 0.000 2.287 228 V HA -0.259 3.867 4.120 0.009 0.000 0.248 228 V C 2.574 178.559 176.094 -0.181 0.000 1.053 228 V CA 1.889 64.000 62.300 -0.315 0.000 1.027 228 V CB -0.959 30.778 31.823 -0.143 0.000 0.646 228 V HN 0.189 nan 8.190 nan 0.000 0.447 229 A N -0.198 122.627 122.820 0.009 0.000 1.908 229 A HA -0.283 4.042 4.320 0.009 0.000 0.218 229 A C 2.298 179.981 177.584 0.166 0.000 1.181 229 A CA 2.251 54.389 52.037 0.168 0.000 0.627 229 A CB -0.504 18.573 19.000 0.128 0.000 0.818 229 A HN 0.564 nan 8.150 nan 0.000 0.445 230 K N -0.386 120.061 120.400 0.077 0.000 2.063 230 K HA -0.092 4.233 4.320 0.009 0.000 0.208 230 K C 2.341 179.120 176.600 0.298 0.000 1.048 230 K CA 1.215 57.656 56.287 0.256 0.000 0.928 230 K CB -0.364 32.219 32.500 0.139 0.000 0.713 230 K HN 0.458 nan 8.250 nan 0.000 0.442 231 A N 0.970 123.811 122.820 0.035 0.000 1.883 231 A HA -0.170 4.155 4.320 0.009 0.000 0.217 231 A C 1.960 179.636 177.584 0.153 0.000 1.186 231 A CA 1.453 53.566 52.037 0.125 0.000 0.624 231 A CB -0.789 18.148 19.000 -0.105 0.000 0.822 231 A HN 0.184 nan 8.150 nan 0.000 0.444 232 F N 0.476 120.508 119.950 0.136 0.000 2.126 232 F HA -0.059 4.473 4.527 0.009 0.000 0.299 232 F C 2.698 178.582 175.800 0.140 0.000 1.096 232 F CA 0.835 58.911 58.000 0.126 0.000 1.255 232 F CB -1.252 37.795 39.000 0.078 0.000 0.997 232 F HN 0.266 nan 8.300 nan 0.000 0.479 233 G N -0.590 108.417 108.800 0.345 0.000 2.469 233 G HA2 -0.219 3.746 3.960 0.009 0.000 0.220 233 G HA3 -0.219 3.746 3.960 0.009 0.000 0.220 233 G C 1.760 176.794 174.900 0.223 0.000 1.136 233 G CA 0.924 46.142 45.100 0.197 0.000 0.759 233 G HN 0.489 nan 8.290 nan 0.000 0.562 234 A N -0.905 122.166 122.820 0.419 0.000 2.218 234 A HA 0.495 4.820 4.320 0.009 0.000 0.209 234 A C 1.893 179.652 177.584 0.293 0.000 1.168 234 A CA 1.320 53.620 52.037 0.439 0.000 0.804 234 A CB -0.142 19.117 19.000 0.431 0.000 0.834 234 A HN 1.604 nan 8.150 nan 0.000 0.482 235 G N -2.265 106.708 108.800 0.288 0.000 2.183 235 G HA2 0.200 4.165 3.960 0.009 0.000 0.168 235 G HA3 0.200 4.165 3.960 0.009 0.000 0.168 235 G C 0.342 175.451 174.900 0.347 0.000 1.008 235 G CA -0.019 45.269 45.100 0.313 0.000 0.677 235 G HN 1.422 nan 8.290 nan 0.000 0.498 236 A N 0.544 123.543 122.820 0.298 0.000 2.520 236 A HA 0.509 4.834 4.320 0.009 0.000 0.245 236 A C 1.238 179.055 177.584 0.388 0.000 1.072 236 A CA 0.916 53.114 52.037 0.269 0.000 0.761 236 A CB 0.268 19.354 19.000 0.143 0.000 1.004 236 A HN 0.253 nan 8.150 nan 0.000 0.499 237 D N 1.224 121.819 120.400 0.326 0.000 2.137 237 D HA 0.033 4.678 4.640 0.009 0.000 0.202 237 D C -0.153 176.213 176.300 0.110 0.000 0.970 237 D CA 1.522 55.645 54.000 0.205 0.000 0.837 237 D CB 0.066 40.818 40.800 -0.081 0.000 0.981 237 D HN 0.570 nan 8.370 nan 0.000 0.475 238 F N -0.211 119.892 119.950 0.255 0.000 2.579 238 F HA 0.426 4.958 4.527 0.008 0.000 0.324 238 F C -0.075 175.729 175.800 0.008 0.000 1.058 238 F CA -1.091 57.034 58.000 0.208 0.000 0.944 238 F CB 2.096 41.086 39.000 -0.016 0.000 1.245 238 F HN -0.425 nan 8.300 nan 0.000 0.477 239 V N 2.797 122.778 119.914 0.113 0.000 2.588 239 V HA 0.423 4.549 4.120 0.009 0.000 0.304 239 V C -0.592 175.510 176.094 0.014 0.000 1.042 239 V CA -0.765 61.473 62.300 -0.103 0.000 0.877 239 V CB 1.901 33.438 31.823 -0.477 0.000 0.996 239 V HN 0.786 nan 8.190 nan 0.000 0.425 240 M N 5.963 125.570 119.600 0.012 0.000 2.268 240 M HA 0.681 5.167 4.480 0.009 0.000 0.344 240 M C -1.905 174.413 176.300 0.030 0.000 1.106 240 M CA -0.461 54.856 55.300 0.028 0.000 1.010 240 M CB 1.317 33.927 32.600 0.016 0.000 1.649 240 M HN 0.557 nan 8.290 nan 0.000 0.443 241 L N 4.532 125.778 121.223 0.038 0.000 2.362 241 L HA 0.606 4.952 4.340 0.009 0.000 0.275 241 L C 0.458 177.358 176.870 0.051 0.000 0.998 241 L CA -0.550 54.311 54.840 0.035 0.000 0.820 241 L CB 1.831 43.897 42.059 0.012 0.000 1.270 241 L HN 0.993 nan 8.230 nan 0.000 0.415 242 G N 1.221 110.066 108.800 0.076 0.000 2.598 242 G HA2 0.124 4.090 3.960 0.009 0.000 0.225 242 G HA3 0.124 4.090 3.960 0.009 0.000 0.225 242 G C 1.212 176.080 174.900 -0.054 0.000 1.631 242 G CA 0.694 45.867 45.100 0.122 0.000 0.821 242 G HN 0.737 nan 8.290 nan 0.000 0.610 243 G N 1.071 109.859 108.800 -0.019 0.000 2.505 243 G HA2 -0.280 3.685 3.960 0.009 0.000 0.220 243 G HA3 -0.280 3.685 3.960 0.009 0.000 0.220 243 G C 1.882 176.637 174.900 -0.241 0.000 1.145 243 G CA 1.285 46.218 45.100 -0.280 0.000 0.761 243 G HN 0.369 nan 8.290 nan 0.000 0.571 244 M N -0.272 119.274 119.600 -0.090 0.000 2.358 244 M HA 0.123 4.608 4.480 0.009 0.000 0.264 244 M C 1.972 178.280 176.300 0.015 0.000 1.064 244 M CA 0.914 56.189 55.300 -0.042 0.000 1.093 244 M CB -0.066 32.523 32.600 -0.018 0.000 1.401 244 M HN 0.160 nan 8.290 nan 0.000 0.440 245 L N -1.145 120.058 121.223 -0.033 0.000 2.664 245 L HA 0.312 4.657 4.340 0.009 0.000 0.233 245 L C 1.097 178.015 176.870 0.081 0.000 1.113 245 L CA -0.709 54.158 54.840 0.045 0.000 0.896 245 L CB -0.206 41.837 42.059 -0.026 0.000 1.163 245 L HN 0.073 nan 8.230 nan 0.000 0.497 246 A N -0.009 122.664 122.820 -0.245 0.000 2.406 246 A HA 0.456 4.781 4.320 0.009 0.000 0.243 246 A C 1.404 178.814 177.584 -0.289 0.000 1.082 246 A CA 0.661 52.455 52.037 -0.406 0.000 0.786 246 A CB -0.034 18.236 19.000 -1.217 0.000 1.029 246 A HN 0.495 nan 8.150 nan 0.000 0.495 247 G N -0.064 108.627 108.800 -0.181 0.000 2.159 247 G HA2 -0.186 3.780 3.960 0.009 0.000 0.256 247 G HA3 -0.186 3.780 3.960 0.009 0.000 0.256 247 G C 0.238 174.966 174.900 -0.286 0.000 0.977 247 G CA 0.553 45.553 45.100 -0.167 0.000 0.652 247 G HN 1.034 nan 8.290 nan 0.000 0.531 248 H N -0.078 118.960 119.070 -0.054 0.000 2.517 248 H HA 0.474 5.036 4.556 0.011 0.000 0.346 248 H C 1.686 177.095 175.328 0.134 0.000 1.222 248 H CA 0.047 56.031 56.048 -0.107 0.000 1.314 248 H CB 1.323 31.029 29.762 -0.093 0.000 1.609 248 H HN 0.099 nan 8.280 nan 0.000 0.571 249 S N 0.843 116.722 115.700 0.299 0.000 2.380 249 S HA -0.197 4.278 4.470 0.009 0.000 0.229 249 S C 1.443 176.188 174.600 0.242 0.000 1.043 249 S CA 1.784 60.211 58.200 0.378 0.000 1.038 249 S CB -0.112 63.260 63.200 0.285 0.000 0.872 249 S HN 0.576 nan 8.310 nan 0.000 0.456 250 E N 1.034 121.345 120.200 0.185 0.000 2.478 250 E HA 0.194 4.550 4.350 0.009 0.000 0.194 250 E C 0.340 177.016 176.600 0.127 0.000 1.045 250 E CA -0.066 56.413 56.400 0.132 0.000 0.868 250 E CB 0.182 29.930 29.700 0.081 0.000 0.885 250 E HN 0.226 nan 8.360 nan 0.000 0.505 251 S N 0.351 116.144 115.700 0.154 0.000 2.592 251 S HA 0.463 4.939 4.470 0.009 0.000 0.271 251 S C 0.711 175.384 174.600 0.121 0.000 1.326 251 S CA -0.363 57.910 58.200 0.123 0.000 1.024 251 S CB 1.214 64.484 63.200 0.117 0.000 0.921 251 S HN 0.321 nan 8.310 nan 0.000 0.527 252 G N -0.031 108.826 108.800 0.095 0.000 2.516 252 G HA2 0.567 4.532 3.960 0.009 0.000 0.276 252 G HA3 0.567 4.532 3.960 0.009 0.000 0.276 252 G C 0.314 175.275 174.900 0.102 0.000 1.390 252 G CA -0.108 45.045 45.100 0.089 0.000 1.050 252 G HN 1.367 nan 8.290 nan 0.000 0.519 253 G N -1.572 107.297 108.800 0.114 0.000 2.785 253 G HA2 0.107 4.072 3.960 0.009 0.000 0.686 253 G HA3 0.107 4.072 3.960 0.009 0.000 0.686 253 G C -0.312 174.668 174.900 0.133 0.000 1.155 253 G CA 0.183 45.381 45.100 0.163 0.000 0.760 253 G HN 0.842 nan 8.290 nan 0.000 0.624 254 E N -0.191 120.083 120.200 0.123 0.000 2.414 254 E HA 0.363 4.718 4.350 0.009 0.000 0.263 254 E C 0.623 177.268 176.600 0.074 0.000 1.000 254 E CA -0.573 55.873 56.400 0.077 0.000 0.914 254 E CB 0.621 30.353 29.700 0.053 0.000 0.948 254 E HN 0.871 nan 8.360 nan 0.000 0.444 255 L N 6.181 127.424 121.223 0.032 0.000 2.313 255 L HA 0.361 4.706 4.340 0.009 0.000 0.282 255 L C -0.993 175.878 176.870 0.002 0.000 1.092 255 L CA 0.335 55.166 54.840 -0.015 0.000 0.831 255 L CB 0.446 42.434 42.059 -0.119 0.000 1.159 255 L HN 0.543 nan 8.230 nan 0.000 0.442 256 I N 5.218 125.817 120.570 0.049 0.000 2.410 256 I HA 0.314 4.489 4.170 0.009 0.000 0.286 256 I C -0.520 175.663 176.117 0.110 0.000 1.009 256 I CA -0.481 60.866 61.300 0.078 0.000 1.111 256 I CB 1.474 39.535 38.000 0.103 0.000 1.262 256 I HN 0.587 nan 8.210 nan 0.000 0.443 257 E N 7.623 127.855 120.200 0.054 0.000 2.092 257 E HA 0.486 4.841 4.350 0.009 0.000 0.271 257 E C -0.784 175.866 176.600 0.084 0.000 0.919 257 E CA -0.729 55.704 56.400 0.055 0.000 0.760 257 E CB 1.340 31.037 29.700 -0.006 0.000 1.106 257 E HN 0.527 nan 8.360 nan 0.000 0.408 258 R N 1.869 122.461 120.500 0.153 0.000 2.698 258 R HA 0.353 4.698 4.340 0.009 0.000 0.275 258 R C -0.904 175.481 176.300 0.141 0.000 1.001 258 R CA -0.836 55.336 56.100 0.119 0.000 0.896 258 R CB 1.096 31.451 30.300 0.092 0.000 1.218 258 R HN 0.232 nan 8.270 nan 0.000 0.462 259 D N 1.189 121.639 120.400 0.083 0.000 2.837 259 D HA -0.203 4.443 4.640 0.009 0.000 0.230 259 D C 0.773 177.114 176.300 0.068 0.000 1.152 259 D CA 1.930 55.975 54.000 0.074 0.000 0.736 259 D CB -1.011 39.844 40.800 0.093 0.000 1.084 259 D HN 1.174 nan 8.370 nan 0.000 0.429 260 G N -0.419 108.411 108.800 0.050 0.000 2.162 260 G HA2 -0.351 3.614 3.960 0.009 0.000 0.260 260 G HA3 -0.351 3.614 3.960 0.009 0.000 0.260 260 G C 0.246 175.150 174.900 0.007 0.000 0.976 260 G CA 1.039 46.154 45.100 0.025 0.000 0.655 260 G HN 0.509 nan 8.290 nan 0.000 0.533 261 K N -0.494 119.913 120.400 0.012 0.000 2.400 261 K HA 0.636 4.961 4.320 0.009 0.000 0.246 261 K C -0.443 176.050 176.600 -0.179 0.000 0.995 261 K CA -0.981 55.237 56.287 -0.115 0.000 0.840 261 K CB 1.835 34.207 32.500 -0.213 0.000 1.293 261 K HN 0.067 nan 8.250 nan 0.000 0.445 262 K N 1.789 121.996 120.400 -0.321 0.000 2.274 262 K HA 0.387 4.712 4.320 0.009 0.000 0.262 262 K C -1.246 175.108 176.600 -0.409 0.000 0.961 262 K CA -0.588 55.555 56.287 -0.240 0.000 0.833 262 K CB 1.031 33.432 32.500 -0.166 0.000 1.102 262 K HN 0.415 nan 8.250 nan 0.000 0.436 263 Y N 0.525 120.852 120.300 0.044 0.000 2.602 263 Y HA 0.435 4.986 4.550 0.002 0.000 0.342 263 Y C -0.023 175.925 175.900 0.080 0.000 1.029 263 Y CA -1.063 57.084 58.100 0.079 0.000 1.080 263 Y CB 1.893 40.386 38.460 0.056 0.000 1.284 263 Y HN 0.183 nan 8.280 nan 0.000 0.485 264 K N 1.706 122.275 120.400 0.282 0.000 2.324 264 K HA 0.493 4.818 4.320 0.009 0.000 0.253 264 K C -1.197 175.531 176.600 0.214 0.000 0.932 264 K CA -0.754 55.661 56.287 0.213 0.000 0.799 264 K CB 1.972 34.599 32.500 0.212 0.000 1.154 264 K HN 0.553 nan 8.250 nan 0.000 0.425 265 L N 2.843 124.186 121.223 0.200 0.000 2.461 265 L HA 0.209 4.554 4.340 0.009 0.000 0.272 265 L C -0.329 176.725 176.870 0.307 0.000 1.197 265 L CA 0.211 55.197 54.840 0.242 0.000 0.836 265 L CB 0.047 42.257 42.059 0.252 0.000 1.105 265 L HN 0.486 nan 8.230 nan 0.000 0.477 266 F N 4.186 124.201 119.950 0.108 0.000 2.588 266 F HA 0.521 5.052 4.527 0.007 0.000 0.318 266 F C -1.175 174.653 175.800 0.046 0.000 1.155 266 F CA -0.896 57.085 58.000 -0.031 0.000 0.967 266 F CB 1.213 40.203 39.000 -0.017 0.000 1.236 266 F HN 0.300 nan 8.300 nan 0.000 0.455 267 Y N 2.617 122.610 120.300 -0.511 0.000 2.571 267 Y HA 0.813 5.367 4.550 0.008 0.000 0.341 267 Y C -0.170 175.441 175.900 -0.481 0.000 1.076 267 Y CA -1.876 55.970 58.100 -0.423 0.000 1.029 267 Y CB 0.758 39.105 38.460 -0.189 0.000 1.308 267 Y HN 0.856 nan 8.280 nan 0.000 0.461 268 G N 2.265 110.959 108.800 -0.176 0.000 2.491 268 G HA2 0.293 4.258 3.960 0.009 0.000 0.242 268 G HA3 0.293 4.258 3.960 0.009 0.000 0.242 268 G C 0.344 175.259 174.900 0.026 0.000 1.266 268 G CA -0.782 44.236 45.100 -0.137 0.000 0.844 268 G HN 0.717 nan 8.290 nan 0.000 0.571 269 M N 1.265 120.864 119.600 -0.001 0.000 2.630 269 M HA 0.050 4.535 4.480 0.009 0.000 0.254 269 M C 2.064 178.402 176.300 0.063 0.000 1.092 269 M CA 0.639 55.981 55.300 0.069 0.000 1.087 269 M CB -0.156 32.468 32.600 0.039 0.000 1.453 269 M HN 0.459 nan 8.290 nan 0.000 0.509 270 S N 0.159 115.874 115.700 0.024 0.000 2.593 270 S HA 0.110 4.585 4.470 0.009 0.000 0.236 270 S C 0.666 175.259 174.600 -0.013 0.000 0.991 270 S CA -0.323 57.879 58.200 0.003 0.000 0.963 270 S CB 0.159 63.352 63.200 -0.012 0.000 0.865 270 S HN 0.538 nan 8.310 nan 0.000 0.488 271 S N 0.537 116.236 115.700 -0.002 0.000 2.600 271 S HA 0.277 4.753 4.470 0.009 0.000 0.265 271 S C 0.925 175.484 174.600 -0.068 0.000 1.325 271 S CA -0.460 57.720 58.200 -0.033 0.000 1.002 271 S CB 0.876 64.065 63.200 -0.019 0.000 0.921 271 S HN 0.492 nan 8.310 nan 0.000 0.554 272 E N 0.658 120.804 120.200 -0.091 0.000 2.110 272 E HA -0.230 4.125 4.350 0.009 0.000 0.193 272 E C 1.893 178.390 176.600 -0.171 0.000 0.988 272 E CA 1.258 57.590 56.400 -0.114 0.000 0.804 272 E CB -0.176 29.462 29.700 -0.104 0.000 0.745 272 E HN 0.821 nan 8.360 nan 0.000 0.458 273 M N 0.250 119.710 119.600 -0.234 0.000 2.080 273 M HA -0.197 4.289 4.480 0.009 0.000 0.260 273 M C 2.177 178.199 176.300 -0.463 0.000 1.068 273 M CA 2.100 57.158 55.300 -0.403 0.000 1.109 273 M CB -0.100 32.142 32.600 -0.598 0.000 1.342 273 M HN 0.194 nan 8.290 nan 0.000 0.405 274 A N 0.339 122.965 122.820 -0.323 0.000 1.898 274 A HA -0.137 4.188 4.320 0.009 0.000 0.216 274 A C 2.083 179.619 177.584 -0.080 0.000 1.181 274 A CA 1.813 53.789 52.037 -0.103 0.000 0.620 274 A CB -0.668 18.435 19.000 0.171 0.000 0.819 274 A HN 0.654 nan 8.150 nan 0.000 0.442 275 M N -0.783 118.773 119.600 -0.074 0.000 2.229 275 M HA -0.122 4.363 4.480 0.009 0.000 0.264 275 M C 2.043 178.281 176.300 -0.103 0.000 1.063 275 M CA 1.410 56.680 55.300 -0.050 0.000 1.114 275 M CB -0.350 32.215 32.600 -0.058 0.000 1.387 275 M HN 0.326 nan 8.290 nan 0.000 0.420 276 K N 0.331 120.635 120.400 -0.160 0.000 2.097 276 K HA -0.166 4.160 4.320 0.009 0.000 0.206 276 K C 2.053 178.512 176.600 -0.236 0.000 1.049 276 K CA 1.151 57.334 56.287 -0.174 0.000 0.933 276 K CB -0.097 32.293 32.500 -0.184 0.000 0.717 276 K HN 0.240 nan 8.250 nan 0.000 0.442 277 K N -0.313 119.861 120.400 -0.378 0.000 2.062 277 K HA -0.109 4.217 4.320 0.009 0.000 0.205 277 K C 1.111 177.327 176.600 -0.640 0.000 1.051 277 K CA 1.383 57.291 56.287 -0.632 0.000 0.941 277 K CB 0.200 32.108 32.500 -0.987 0.000 0.719 277 K HN 0.190 nan 8.250 nan 0.000 0.440 278 Y N -2.342 117.877 120.300 -0.136 0.000 2.423 278 Y HA 0.328 4.884 4.550 0.009 0.000 0.257 278 Y C 1.276 177.163 175.900 -0.023 0.000 1.087 278 Y CA -0.094 57.948 58.100 -0.096 0.000 1.258 278 Y CB 1.041 39.401 38.460 -0.167 0.000 1.237 278 Y HN 0.038 nan 8.280 nan 0.000 0.517 279 A N -0.088 122.783 122.820 0.085 0.000 2.470 279 A HA 0.507 4.832 4.320 0.009 0.000 0.251 279 A C 1.741 179.330 177.584 0.008 0.000 1.245 279 A CA 0.454 52.523 52.037 0.054 0.000 0.932 279 A CB -0.656 18.363 19.000 0.032 0.000 1.037 279 A HN 0.482 nan 8.150 nan 0.000 0.522 280 G N -1.105 107.685 108.800 -0.017 0.000 2.258 280 G HA2 0.230 4.195 3.960 0.009 0.000 0.274 280 G HA3 0.230 4.195 3.960 0.009 0.000 0.274 280 G C 1.206 176.076 174.900 -0.049 0.000 1.021 280 G CA 0.832 45.911 45.100 -0.035 0.000 0.798 280 G HN 2.412 nan 8.290 nan 0.000 0.507 281 G N -3.160 105.601 108.800 -0.065 0.000 2.371 281 G HA2 0.350 4.315 3.960 0.009 0.000 0.663 281 G HA3 0.350 4.315 3.960 0.009 0.000 0.663 281 G C -0.564 174.287 174.900 -0.082 0.000 1.311 281 G CA -0.083 44.972 45.100 -0.075 0.000 0.985 281 G HN 1.450 nan 8.290 nan 0.000 0.566 282 V N 1.358 121.215 119.914 -0.095 0.000 2.368 282 V HA 0.613 4.738 4.120 0.009 0.000 0.266 282 V C 1.267 177.270 176.094 -0.152 0.000 1.045 282 V CA 0.096 62.322 62.300 -0.122 0.000 0.899 282 V CB 0.506 32.260 31.823 -0.115 0.000 1.006 282 V HN 1.949 nan 8.190 nan 0.000 0.470 283 A N 3.635 126.323 122.820 -0.220 0.000 2.531 283 A HA 0.132 4.457 4.320 0.009 0.000 0.236 283 A C 1.252 178.635 177.584 -0.335 0.000 1.062 283 A CA 0.020 51.880 52.037 -0.296 0.000 0.760 283 A CB -0.006 18.693 19.000 -0.501 0.000 0.995 283 A HN 0.951 nan 8.150 nan 0.000 0.501 284 E N 0.340 120.433 120.200 -0.178 0.000 2.160 284 E HA -0.235 4.120 4.350 0.009 0.000 0.195 284 E C 1.031 177.589 176.600 -0.070 0.000 0.991 284 E CA 2.074 58.425 56.400 -0.082 0.000 0.810 284 E CB -0.238 29.467 29.700 0.008 0.000 0.742 284 E HN 0.975 nan 8.360 nan 0.000 0.466 285 Y N -0.588 119.702 120.300 -0.017 0.000 2.511 285 Y HA 0.278 4.833 4.550 0.009 0.000 0.279 285 Y C 0.452 176.341 175.900 -0.018 0.000 1.157 285 Y CA -0.385 57.705 58.100 -0.017 0.000 1.300 285 Y CB -0.004 38.446 38.460 -0.017 0.000 1.052 285 Y HN -0.288 nan 8.280 nan 0.000 0.529 286 R N 1.289 121.537 120.500 -0.420 0.000 2.536 286 R HA 0.749 5.094 4.340 0.009 0.000 0.279 286 R C -0.665 175.552 176.300 -0.138 0.000 1.001 286 R CA -0.396 55.545 56.100 -0.266 0.000 1.027 286 R CB 1.338 31.412 30.300 -0.377 0.000 1.096 286 R HN 0.299 nan 8.270 nan 0.000 0.502 287 A N 0.980 123.752 122.820 -0.080 0.000 2.337 287 A HA 0.454 4.779 4.320 0.009 0.000 0.331 287 A C -0.278 177.267 177.584 -0.065 0.000 1.137 287 A CA -0.788 51.210 52.037 -0.065 0.000 0.807 287 A CB 1.187 20.164 19.000 -0.039 0.000 1.250 287 A HN 0.778 nan 8.150 nan 0.000 0.468 288 S N 0.517 116.180 115.700 -0.062 0.000 2.560 288 S HA 0.248 4.724 4.470 0.009 0.000 0.284 288 S C -0.022 174.554 174.600 -0.040 0.000 1.327 288 S CA -0.097 58.071 58.200 -0.054 0.000 1.055 288 S CB 0.671 63.838 63.200 -0.055 0.000 0.868 288 S HN 0.668 nan 8.310 nan 0.000 0.506 289 E N 0.781 120.960 120.200 -0.034 0.000 2.887 289 E HA 0.314 4.669 4.350 0.009 0.000 0.206 289 E C 0.292 176.876 176.600 -0.028 0.000 0.983 289 E CA -0.388 55.996 56.400 -0.027 0.000 1.141 289 E CB 0.874 30.562 29.700 -0.021 0.000 1.061 289 E HN 0.841 nan 8.360 nan 0.000 0.468 290 G N 1.366 110.147 108.800 -0.032 0.000 2.690 290 G HA2 0.478 4.443 3.960 0.009 0.000 0.293 290 G HA3 0.478 4.443 3.960 0.009 0.000 0.293 290 G C -1.152 173.725 174.900 -0.039 0.000 1.399 290 G CA -0.735 44.342 45.100 -0.038 0.000 0.890 290 G HN 0.031 nan 8.290 nan 0.000 0.485 291 K N -1.056 119.316 120.400 -0.047 0.000 2.346 291 K HA 0.840 5.165 4.320 0.009 0.000 0.238 291 K C -0.965 175.617 176.600 -0.031 0.000 1.039 291 K CA -0.771 55.494 56.287 -0.037 0.000 0.861 291 K CB 2.054 34.537 32.500 -0.027 0.000 1.278 291 K HN 0.320 nan 8.250 nan 0.000 0.460 292 T N 1.058 115.605 114.554 -0.011 0.000 2.823 292 T HA 0.486 4.842 4.350 0.009 0.000 0.279 292 T C -0.653 174.068 174.700 0.035 0.000 0.998 292 T CA -0.717 61.401 62.100 0.030 0.000 0.994 292 T CB 1.324 70.195 68.868 0.004 0.000 0.960 292 T HN 0.544 nan 8.240 nan 0.000 0.448 293 V N 0.450 120.414 119.914 0.083 0.000 3.102 293 V HA 0.725 4.850 4.120 0.009 0.000 0.312 293 V C -1.013 175.160 176.094 0.132 0.000 1.135 293 V CA -1.151 61.208 62.300 0.099 0.000 1.022 293 V CB 2.262 34.169 31.823 0.140 0.000 1.056 293 V HN 0.831 nan 8.190 nan 0.000 0.436 294 E N 1.307 121.559 120.200 0.087 0.000 2.129 294 E HA 0.569 4.925 4.350 0.009 0.000 0.268 294 E C -1.289 175.435 176.600 0.208 0.000 0.900 294 E CA -0.665 55.802 56.400 0.112 0.000 0.755 294 E CB 2.240 31.897 29.700 -0.072 0.000 1.117 294 E HN 0.633 nan 8.360 nan 0.000 0.410 295 V N 5.320 125.379 119.914 0.240 0.000 2.432 295 V HA 0.196 4.321 4.120 0.009 0.000 0.275 295 V C -2.144 174.091 176.094 0.234 0.000 1.043 295 V CA -2.121 60.291 62.300 0.186 0.000 0.925 295 V CB 0.866 32.729 31.823 0.066 0.000 0.985 295 V HN 0.556 nan 8.190 nan 0.000 0.466 296 P HA -0.024 nan 4.420 nan 0.000 0.262 296 P C -0.402 176.890 177.300 -0.013 0.000 1.182 296 P CA -0.021 63.068 63.100 -0.017 0.000 0.761 296 P CB 0.160 31.836 31.700 -0.039 0.000 0.795 297 F N 4.208 124.051 119.950 -0.178 0.000 2.572 297 F HA 0.034 4.565 4.527 0.007 0.000 0.370 297 F C 1.209 176.928 175.800 -0.135 0.000 1.103 297 F CA 0.478 58.400 58.000 -0.131 0.000 1.286 297 F CB 0.564 39.501 39.000 -0.104 0.000 1.105 297 F HN 0.277 nan 8.300 nan 0.000 0.583 298 K N 4.266 124.168 120.400 -0.830 0.000 2.358 298 K HA 0.342 4.668 4.320 0.009 0.000 0.200 298 K C 1.007 177.214 176.600 -0.656 0.000 1.030 298 K CA 0.301 56.195 56.287 -0.654 0.000 1.097 298 K CB 0.205 32.269 32.500 -0.728 0.000 0.862 298 K HN 0.990 nan 8.250 nan 0.000 0.534 299 G N 2.212 110.223 108.800 -1.316 0.000 2.539 299 G HA2 -0.248 3.717 3.960 0.009 0.000 0.256 299 G HA3 -0.248 3.717 3.960 0.009 0.000 0.256 299 G C -1.023 173.783 174.900 -0.157 0.000 1.233 299 G CA -0.320 44.400 45.100 -0.633 0.000 0.936 299 G HN 0.237 nan 8.290 nan 0.000 0.571 300 D N 0.122 120.561 120.400 0.065 0.000 2.351 300 D HA 0.322 4.968 4.640 0.009 0.000 0.251 300 D C 1.429 177.722 176.300 -0.013 0.000 1.137 300 D CA 0.197 54.230 54.000 0.054 0.000 0.879 300 D CB 1.641 42.451 40.800 0.016 0.000 1.181 300 D HN 0.490 nan 8.370 nan 0.000 0.448 301 V N 3.166 122.989 119.914 -0.152 0.000 2.720 301 V HA -0.230 3.895 4.120 0.009 0.000 0.256 301 V C 2.080 177.958 176.094 -0.359 0.000 1.082 301 V CA 2.139 64.124 62.300 -0.524 0.000 1.101 301 V CB -0.456 31.008 31.823 -0.599 0.000 0.693 301 V HN 0.634 nan 8.190 nan 0.000 0.479 302 E N -1.358 118.685 120.200 -0.260 0.000 2.171 302 E HA -0.314 4.041 4.350 0.009 0.000 0.197 302 E C 1.907 178.340 176.600 -0.278 0.000 0.997 302 E CA 1.937 58.202 56.400 -0.224 0.000 0.810 302 E CB -0.553 29.105 29.700 -0.069 0.000 0.738 302 E HN 0.746 nan 8.360 nan 0.000 0.467 303 H N 0.472 119.515 119.070 -0.045 0.000 2.423 303 H HA 0.003 4.564 4.556 0.009 0.000 0.297 303 H C 1.999 177.285 175.328 -0.070 0.000 1.075 303 H CA 1.729 57.757 56.048 -0.032 0.000 1.342 303 H CB -0.259 29.499 29.762 -0.007 0.000 1.395 303 H HN 0.263 nan 8.280 nan 0.000 0.530 304 T N 1.789 116.337 114.554 -0.010 0.000 2.857 304 T HA -0.049 4.307 4.350 0.009 0.000 0.266 304 T C 2.181 176.790 174.700 -0.153 0.000 1.048 304 T CA 0.499 62.569 62.100 -0.050 0.000 1.139 304 T CB -0.012 68.828 68.868 -0.047 0.000 0.874 304 T HN 0.115 nan 8.240 nan 0.000 0.455 305 I N 1.654 122.042 120.570 -0.302 0.000 2.179 305 I HA -0.107 4.068 4.170 0.009 0.000 0.242 305 I C 2.472 178.384 176.117 -0.342 0.000 1.088 305 I CA 1.399 62.437 61.300 -0.437 0.000 1.357 305 I CB -1.078 36.389 38.000 -0.888 0.000 1.051 305 I HN 0.246 nan 8.210 nan 0.000 0.409 306 R N 0.461 120.806 120.500 -0.258 0.000 2.105 306 R HA -0.226 4.119 4.340 0.009 0.000 0.239 306 R C 1.962 178.248 176.300 -0.022 0.000 1.135 306 R CA 1.917 57.978 56.100 -0.064 0.000 0.967 306 R CB -0.474 29.861 30.300 0.059 0.000 0.861 306 R HN 0.398 nan 8.270 nan 0.000 0.442 307 D N 0.560 120.947 120.400 -0.021 0.000 2.117 307 D HA -0.097 4.548 4.640 0.009 0.000 0.198 307 D C 1.806 178.102 176.300 -0.007 0.000 0.982 307 D CA 0.998 54.997 54.000 -0.000 0.000 0.828 307 D CB 0.066 40.870 40.800 0.006 0.000 0.967 307 D HN 0.131 nan 8.370 nan 0.000 0.464 308 I N 0.019 120.570 120.570 -0.032 0.000 2.202 308 I HA -0.196 3.979 4.170 0.009 0.000 0.242 308 I C 2.281 178.401 176.117 0.006 0.000 1.091 308 I CA 0.605 61.895 61.300 -0.015 0.000 1.368 308 I CB -0.169 37.810 38.000 -0.034 0.000 1.058 308 I HN 0.119 nan 8.210 nan 0.000 0.410 309 L N 0.314 121.528 121.223 -0.016 0.000 2.056 309 L HA -0.113 4.232 4.340 0.009 0.000 0.207 309 L C 2.672 179.558 176.870 0.027 0.000 1.078 309 L CA 1.560 56.408 54.840 0.014 0.000 0.749 309 L CB -1.240 40.825 42.059 0.010 0.000 0.901 309 L HN 0.322 nan 8.230 nan 0.000 0.433 310 G N -0.224 108.590 108.800 0.024 0.000 2.422 310 G HA2 -0.151 3.814 3.960 0.009 0.000 0.218 310 G HA3 -0.151 3.814 3.960 0.009 0.000 0.218 310 G C 1.578 176.500 174.900 0.037 0.000 1.140 310 G CA 0.697 45.815 45.100 0.030 0.000 0.775 310 G HN 0.475 nan 8.290 nan 0.000 0.545 311 G N 1.281 110.105 108.800 0.040 0.000 2.433 311 G HA2 -0.190 3.775 3.960 0.009 0.000 0.216 311 G HA3 -0.190 3.775 3.960 0.009 0.000 0.216 311 G C 1.745 176.687 174.900 0.071 0.000 1.186 311 G CA 0.896 46.029 45.100 0.055 0.000 0.779 311 G HN 0.435 nan 8.290 nan 0.000 0.543 312 I N 0.148 120.760 120.570 0.069 0.000 2.394 312 I HA -0.091 4.084 4.170 0.009 0.000 0.251 312 I C 2.982 179.130 176.117 0.052 0.000 1.136 312 I CA 0.648 61.997 61.300 0.081 0.000 1.425 312 I CB -0.164 37.898 38.000 0.105 0.000 1.079 312 I HN 0.071 nan 8.210 nan 0.000 0.425 313 R N 0.007 120.526 120.500 0.032 0.000 2.096 313 R HA -0.155 4.190 4.340 0.009 0.000 0.235 313 R C 2.544 178.851 176.300 0.012 0.000 1.127 313 R CA 1.619 57.725 56.100 0.010 0.000 0.968 313 R CB -0.440 29.861 30.300 0.002 0.000 0.861 313 R HN 0.254 nan 8.270 nan 0.000 0.440 314 S N -0.205 115.517 115.700 0.036 0.000 2.368 314 S HA -0.118 4.357 4.470 0.009 0.000 0.224 314 S C 1.740 176.433 174.600 0.154 0.000 1.029 314 S CA 1.693 59.918 58.200 0.043 0.000 0.988 314 S CB -0.141 63.115 63.200 0.093 0.000 0.838 314 S HN 0.323 nan 8.310 nan 0.000 0.462 315 T N 1.216 115.876 114.554 0.178 0.000 2.684 315 T HA -0.153 4.202 4.350 0.009 0.000 0.267 315 T C 1.988 176.774 174.700 0.144 0.000 1.036 315 T CA 1.633 63.852 62.100 0.198 0.000 1.148 315 T CB -0.937 68.010 68.868 0.131 0.000 0.863 315 T HN 0.524 nan 8.240 nan 0.000 0.436 316 C N 2.031 121.373 119.300 0.070 0.000 2.413 316 C HA -0.106 4.359 4.460 0.009 0.000 0.276 316 C C 3.278 178.276 174.990 0.014 0.000 1.248 316 C CA 1.480 60.514 59.018 0.027 0.000 1.742 316 C CB -1.567 26.168 27.740 -0.009 0.000 2.017 316 C HN 0.827 nan 8.230 nan 0.000 0.481 317 T N -2.205 112.336 114.554 -0.022 0.000 2.867 317 T HA -0.199 4.156 4.350 0.009 0.000 0.268 317 T C 1.544 176.202 174.700 -0.070 0.000 1.057 317 T CA 1.414 63.464 62.100 -0.084 0.000 1.136 317 T CB -0.724 68.040 68.868 -0.173 0.000 0.874 317 T HN 0.632 nan 8.240 nan 0.000 0.466 318 Y N 1.488 121.787 120.300 -0.002 0.000 2.439 318 Y HA 0.086 4.641 4.550 0.009 0.000 0.292 318 Y C 2.592 178.489 175.900 -0.005 0.000 1.130 318 Y CA 0.671 58.770 58.100 -0.000 0.000 1.254 318 Y CB 0.245 38.709 38.460 0.006 0.000 1.000 318 Y HN 0.318 nan 8.280 nan 0.000 0.554 319 V N -4.190 115.809 119.914 0.141 0.000 3.578 319 V HA 0.516 4.641 4.120 0.009 0.000 0.290 319 V C 1.248 177.360 176.094 0.031 0.000 1.376 319 V CA 0.527 62.869 62.300 0.069 0.000 1.083 319 V CB 0.079 31.923 31.823 0.036 0.000 0.911 319 V HN 0.318 nan 8.190 nan 0.000 0.433 320 G N 0.505 109.319 108.800 0.022 0.000 2.160 320 G HA2 -0.050 3.915 3.960 0.009 0.000 0.244 320 G HA3 -0.050 3.915 3.960 0.009 0.000 0.244 320 G C 0.264 175.157 174.900 -0.010 0.000 1.022 320 G CA 0.211 45.311 45.100 -0.000 0.000 0.741 320 G HN 1.776 nan 8.290 nan 0.000 0.508 321 A N -0.144 122.670 122.820 -0.011 0.000 2.310 321 A HA 0.837 5.162 4.320 0.009 0.000 0.300 321 A C 1.395 178.959 177.584 -0.032 0.000 1.269 321 A CA 0.935 52.958 52.037 -0.023 0.000 0.909 321 A CB 0.775 19.761 19.000 -0.025 0.000 1.144 321 A HN 1.720 nan 8.150 nan 0.000 0.540 322 A N 3.267 126.065 122.820 -0.036 0.000 2.067 322 A HA 0.174 4.499 4.320 0.009 0.000 0.217 322 A C 0.921 178.474 177.584 -0.051 0.000 1.156 322 A CA 1.017 53.029 52.037 -0.041 0.000 0.683 322 A CB 0.007 18.984 19.000 -0.037 0.000 0.808 322 A HN 0.727 nan 8.150 nan 0.000 0.455 323 K N -1.671 118.693 120.400 -0.061 0.000 2.469 323 K HA 0.453 4.779 4.320 0.009 0.000 0.254 323 K C -0.006 176.534 176.600 -0.099 0.000 0.939 323 K CA -0.790 55.448 56.287 -0.082 0.000 0.812 323 K CB 1.764 34.213 32.500 -0.086 0.000 1.301 323 K HN -0.037 nan 8.250 nan 0.000 0.433 324 L N 3.115 124.254 121.223 -0.141 0.000 2.129 324 L HA -0.213 4.133 4.340 0.009 0.000 0.212 324 L C 2.096 178.866 176.870 -0.166 0.000 1.087 324 L CA 1.952 56.674 54.840 -0.196 0.000 0.757 324 L CB -0.458 41.407 42.059 -0.325 0.000 0.896 324 L HN 0.742 nan 8.230 nan 0.000 0.434 325 K N -1.033 119.282 120.400 -0.142 0.000 2.281 325 K HA -0.206 4.119 4.320 0.009 0.000 0.203 325 K C 1.542 178.109 176.600 -0.055 0.000 1.046 325 K CA 2.003 58.234 56.287 -0.093 0.000 0.938 325 K CB -0.433 32.009 32.500 -0.096 0.000 0.737 325 K HN 0.486 nan 8.250 nan 0.000 0.458 326 E N 0.327 120.492 120.200 -0.058 0.000 2.474 326 E HA -0.020 4.335 4.350 0.009 0.000 0.194 326 E C 1.575 178.158 176.600 -0.028 0.000 1.041 326 E CA -0.086 56.292 56.400 -0.038 0.000 0.874 326 E CB 0.118 29.795 29.700 -0.038 0.000 0.914 326 E HN 0.194 nan 8.360 nan 0.000 0.498 327 L N 1.275 122.479 121.223 -0.032 0.000 1.994 327 L HA -0.200 4.145 4.340 0.009 0.000 0.208 327 L C 2.369 179.238 176.870 -0.001 0.000 1.071 327 L CA 2.343 57.175 54.840 -0.014 0.000 0.745 327 L CB -0.809 41.245 42.059 -0.009 0.000 0.892 327 L HN 0.093 nan 8.230 nan 0.000 0.431 328 S N 0.466 116.183 115.700 0.028 0.000 2.382 328 S HA -0.248 4.228 4.470 0.009 0.000 0.228 328 S C 2.062 176.662 174.600 -0.000 0.000 1.027 328 S CA 1.057 59.278 58.200 0.036 0.000 0.991 328 S CB -0.825 62.437 63.200 0.102 0.000 0.823 328 S HN 0.692 nan 8.310 nan 0.000 0.469 329 R N 1.220 121.720 120.500 -0.000 0.000 2.152 329 R HA 0.078 4.423 4.340 0.009 0.000 0.232 329 R C 1.932 178.217 176.300 -0.024 0.000 1.117 329 R CA 1.149 57.244 56.100 -0.008 0.000 0.981 329 R CB -0.452 29.845 30.300 -0.005 0.000 0.870 329 R HN 0.378 nan 8.270 nan 0.000 0.451 330 R N 0.848 121.328 120.500 -0.033 0.000 2.359 330 R HA 0.143 4.488 4.340 0.009 0.000 0.231 330 R C -0.245 176.011 176.300 -0.073 0.000 0.913 330 R CA 0.099 56.176 56.100 -0.039 0.000 1.075 330 R CB 0.769 31.055 30.300 -0.024 0.000 1.087 330 R HN 0.061 nan 8.270 nan 0.000 0.515 331 T N 1.184 115.665 114.554 -0.120 0.000 2.749 331 T HA 0.176 4.532 4.350 0.009 0.000 0.295 331 T C -0.072 174.459 174.700 -0.281 0.000 0.936 331 T CA 0.303 62.246 62.100 -0.261 0.000 1.060 331 T CB 1.548 70.176 68.868 -0.401 0.000 0.904 331 T HN -0.082 nan 8.240 nan 0.000 0.500 332 T N 4.537 118.935 114.554 -0.261 0.000 2.864 332 T HA 0.449 4.804 4.350 0.009 0.000 0.299 332 T C -0.470 174.140 174.700 -0.150 0.000 1.011 332 T CA -0.503 61.500 62.100 -0.161 0.000 0.975 332 T CB 0.155 68.990 68.868 -0.054 0.000 0.962 332 T HN 0.289 nan 8.240 nan 0.000 0.448 333 F N 3.309 123.286 119.950 0.044 0.000 2.399 333 F HA 0.442 4.974 4.527 0.009 0.000 0.342 333 F C 0.558 176.376 175.800 0.030 0.000 1.106 333 F CA -1.290 56.736 58.000 0.042 0.000 1.196 333 F CB 0.545 39.577 39.000 0.053 0.000 1.163 333 F HN 0.275 nan 8.300 nan 0.000 0.547 334 I N 3.269 123.985 120.570 0.244 0.000 2.377 334 I HA 0.310 4.486 4.170 0.009 0.000 0.293 334 I C 0.208 176.391 176.117 0.110 0.000 0.987 334 I CA -0.839 60.541 61.300 0.133 0.000 1.185 334 I CB 1.332 39.383 38.000 0.084 0.000 1.341 334 I HN 0.531 nan 8.210 nan 0.000 0.455 335 R N 5.003 125.547 120.500 0.072 0.000 2.340 335 R HA 0.530 4.876 4.340 0.009 0.000 0.300 335 R C -0.409 175.907 176.300 0.027 0.000 1.069 335 R CA -0.248 55.874 56.100 0.037 0.000 0.984 335 R CB 0.963 31.278 30.300 0.024 0.000 1.003 335 R HN 0.604 nan 8.270 nan 0.000 0.459 336 V N 0.000 119.924 119.914 0.016 0.000 2.409 336 V HA 0.000 4.125 4.120 0.009 0.000 0.244 336 V CA 0.000 62.308 62.300 0.013 0.000 1.235 336 V CB 0.000 31.833 31.823 0.017 0.000 1.184 336 V HN 0.000 nan 8.190 nan 0.000 0.556