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 1e6o_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LARPGASVKM ScKASGYTFT SYTMHWVKQR PGQGLEWIGY DATA SEQUENCE INPSSGYSNY NQKFKDKATL TADKSSSTAY MQLSSLTSED SAVYYcSRPV DATA SEQUENCE VRLGYNFDYW GQGSTLTVSS AKTTPPSVYP LAPGSAAQTN SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV PSSTWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.525 176.600 -0.125 0.000 1.382 1 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 1 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 2 V N 2.158 121.896 119.914 -0.294 0.000 2.479 2 V HA 0.093 4.215 4.120 0.003 0.000 0.281 2 V C 0.217 176.134 176.094 -0.296 0.000 1.031 2 V CA 0.710 62.761 62.300 -0.415 0.000 1.038 2 V CB 0.844 31.944 31.823 -1.205 0.000 0.981 2 V HN 0.211 nan 8.190 nan 0.000 0.478 3 Q N 4.993 124.734 119.800 -0.098 0.000 2.331 3 Q HA 0.622 4.964 4.340 0.003 0.000 0.272 3 Q C -1.465 174.545 176.000 0.016 0.000 1.062 3 Q CA -0.733 55.053 55.803 -0.029 0.000 0.806 3 Q CB 3.017 31.741 28.738 -0.023 0.000 1.312 3 Q HN 0.603 nan 8.270 nan 0.000 0.431 4 L N 2.543 123.789 121.223 0.038 0.000 2.345 4 L HA 0.396 4.738 4.340 0.003 0.000 0.274 4 L C -0.696 176.185 176.870 0.018 0.000 0.999 4 L CA -0.626 54.231 54.840 0.028 0.000 0.849 4 L CB 1.741 43.818 42.059 0.031 0.000 1.220 4 L HN 0.510 nan 8.230 nan 0.000 0.422 5 Q N 3.430 123.225 119.800 -0.008 0.000 2.368 5 Q HA 0.337 4.679 4.340 0.003 0.000 0.256 5 Q C -0.893 175.103 176.000 -0.006 0.000 0.980 5 Q CA -0.244 55.557 55.803 -0.003 0.000 0.887 5 Q CB 1.207 29.935 28.738 -0.016 0.000 1.221 5 Q HN 0.499 nan 8.270 nan 0.000 0.458 6 Q N 1.483 121.293 119.800 0.017 0.000 2.212 6 Q HA 0.440 4.782 4.340 0.003 0.000 0.238 6 Q C -0.207 175.819 176.000 0.044 0.000 0.955 6 Q CA -0.647 55.178 55.803 0.036 0.000 0.906 6 Q CB 1.418 30.190 28.738 0.057 0.000 1.215 6 Q HN 0.862 nan 8.270 nan 0.000 0.478 7 S N -0.203 115.536 115.700 0.066 0.000 2.608 7 S HA 0.386 4.858 4.470 0.003 0.000 0.261 7 S C 0.512 175.137 174.600 0.042 0.000 1.314 7 S CA -0.598 57.634 58.200 0.053 0.000 0.992 7 S CB 0.506 63.749 63.200 0.071 0.000 0.935 7 S HN 0.714 nan 8.310 nan 0.000 0.564 8 G N -0.350 108.465 108.800 0.025 0.000 2.588 8 G HA2 0.515 4.477 3.960 0.003 0.000 0.278 8 G HA3 0.515 4.477 3.960 0.003 0.000 0.278 8 G C 0.175 175.081 174.900 0.010 0.000 1.307 8 G CA -0.576 44.530 45.100 0.010 0.000 1.016 8 G HN 1.185 nan 8.290 nan 0.000 0.503 9 A N -0.645 122.171 122.820 -0.008 0.000 2.520 9 A HA 0.467 4.789 4.320 0.003 0.000 0.235 9 A C 0.255 177.835 177.584 -0.007 0.000 1.065 9 A CA 0.357 52.387 52.037 -0.010 0.000 0.764 9 A CB 0.225 19.202 19.000 -0.038 0.000 1.002 9 A HN 0.477 nan 8.150 nan 0.000 0.502 10 E N 0.194 120.397 120.200 0.006 0.000 2.248 10 E HA 0.491 4.843 4.350 0.003 0.000 0.267 10 E C -1.683 174.927 176.600 0.018 0.000 0.877 10 E CA -0.678 55.728 56.400 0.009 0.000 0.759 10 E CB 1.986 31.693 29.700 0.011 0.000 1.182 10 E HN 0.491 nan 8.360 nan 0.000 0.418 11 L N 2.034 123.272 121.223 0.024 0.000 2.325 11 L HA 0.749 5.091 4.340 0.003 0.000 0.281 11 L C -1.297 175.611 176.870 0.064 0.000 1.004 11 L CA -0.417 54.456 54.840 0.056 0.000 0.823 11 L CB 1.380 43.478 42.059 0.066 0.000 1.236 11 L HN 0.558 nan 8.230 nan 0.000 0.415 12 A N 4.547 127.412 122.820 0.076 0.000 2.498 12 A HA 0.920 5.242 4.320 0.003 0.000 0.298 12 A C -0.906 176.720 177.584 0.070 0.000 1.075 12 A CA -0.920 51.151 52.037 0.057 0.000 0.714 12 A CB 1.439 20.458 19.000 0.031 0.000 1.299 12 A HN 0.580 nan 8.150 nan 0.000 0.407 13 R N 0.541 121.071 120.500 0.050 0.000 2.500 13 R HA 0.461 4.803 4.340 0.003 0.000 0.275 13 R C -2.783 173.537 176.300 0.034 0.000 1.051 13 R CA -2.471 53.657 56.100 0.045 0.000 1.088 13 R CB -0.552 29.767 30.300 0.031 0.000 1.063 13 R HN 0.397 nan 8.270 nan 0.000 0.511 14 P HA 0.065 nan 4.420 nan 0.000 0.268 14 P C 0.649 177.956 177.300 0.013 0.000 1.204 14 P CA 0.873 63.988 63.100 0.024 0.000 0.768 14 P CB 0.522 32.234 31.700 0.021 0.000 0.842 15 G N 1.302 110.107 108.800 0.008 0.000 2.217 15 G HA2 -0.189 3.773 3.960 0.003 0.000 0.246 15 G HA3 -0.189 3.773 3.960 0.003 0.000 0.246 15 G C 0.532 175.428 174.900 -0.006 0.000 0.990 15 G CA 0.131 45.230 45.100 -0.001 0.000 0.627 15 G HN 0.837 nan 8.290 nan 0.000 0.522 16 A N -0.155 122.664 122.820 -0.002 0.000 2.275 16 A HA 0.909 5.231 4.320 0.003 0.000 0.282 16 A C 0.827 178.399 177.584 -0.019 0.000 1.275 16 A CA 0.970 53.002 52.037 -0.009 0.000 0.842 16 A CB 0.649 19.648 19.000 -0.001 0.000 1.280 16 A HN 1.971 nan 8.150 nan 0.000 0.508 17 S N -2.189 113.493 115.700 -0.029 0.000 2.632 17 S HA 0.751 5.223 4.470 0.003 0.000 0.289 17 S C -0.886 173.683 174.600 -0.052 0.000 1.115 17 S CA -0.426 57.745 58.200 -0.048 0.000 0.889 17 S CB 1.286 64.453 63.200 -0.056 0.000 1.116 17 S HN 1.862 nan 8.310 nan 0.000 0.486 18 V N 0.295 120.163 119.914 -0.078 0.000 3.087 18 V HA 0.762 4.884 4.120 0.003 0.000 0.306 18 V C -1.826 174.201 176.094 -0.111 0.000 1.187 18 V CA -0.719 61.533 62.300 -0.080 0.000 0.999 18 V CB 2.217 33.994 31.823 -0.077 0.000 1.049 18 V HN 1.113 nan 8.190 nan 0.000 0.431 19 K N 5.653 126.002 120.400 -0.085 0.000 2.545 19 K HA 0.630 4.952 4.320 0.003 0.000 0.252 19 K C -1.117 175.471 176.600 -0.020 0.000 0.948 19 K CA -0.596 55.642 56.287 -0.081 0.000 0.827 19 K CB 1.593 34.052 32.500 -0.068 0.000 1.128 19 K HN 0.792 nan 8.250 nan 0.000 0.429 20 M N 1.872 121.439 119.600 -0.055 0.000 2.444 20 M HA 0.314 4.796 4.480 0.003 0.000 0.319 20 M C 0.036 176.440 176.300 0.172 0.000 1.183 20 M CA -0.612 54.715 55.300 0.045 0.000 1.032 20 M CB 1.960 34.574 32.600 0.023 0.000 1.569 20 M HN 0.684 nan 8.290 nan 0.000 0.468 21 S N 0.025 115.858 115.700 0.222 0.000 2.634 21 S HA 0.749 5.221 4.470 0.003 0.000 0.296 21 S C -1.177 173.528 174.600 0.174 0.000 1.104 21 S CA -0.914 57.370 58.200 0.141 0.000 0.920 21 S CB 2.047 65.249 63.200 0.002 0.000 1.111 21 S HN 0.926 nan 8.310 nan 0.000 0.493 22 c N 2.109 120.726 118.600 0.028 0.000 2.781 22 c HA 0.596 5.168 4.570 0.003 0.000 0.348 22 c C -0.670 173.351 174.090 -0.115 0.000 1.051 22 c CA -0.503 55.799 56.329 -0.045 0.000 1.347 22 c CB -0.309 42.095 42.510 -0.176 0.000 1.846 22 c HN 1.048 nan 8.230 nan 0.000 0.473 23 K N 4.327 124.656 120.400 -0.118 0.000 2.248 23 K HA 0.687 5.009 4.320 0.003 0.000 0.281 23 K C 0.151 176.673 176.600 -0.130 0.000 1.054 23 K CA 0.010 56.196 56.287 -0.168 0.000 0.903 23 K CB 1.104 33.520 32.500 -0.139 0.000 1.077 23 K HN 0.855 nan 8.250 nan 0.000 0.474 24 A N 2.711 125.422 122.820 -0.182 0.000 2.295 24 A HA 0.647 4.969 4.320 0.003 0.000 0.318 24 A C -0.762 176.681 177.584 -0.235 0.000 1.134 24 A CA -0.453 51.521 52.037 -0.105 0.000 0.827 24 A CB 0.951 19.999 19.000 0.080 0.000 1.136 24 A HN 0.821 nan 8.150 nan 0.000 0.493 25 S N -0.903 114.677 115.700 -0.199 0.000 2.567 25 S HA 0.667 5.139 4.470 0.003 0.000 0.270 25 S C 0.272 174.782 174.600 -0.149 0.000 1.152 25 S CA 0.217 58.288 58.200 -0.214 0.000 0.835 25 S CB 0.932 64.054 63.200 -0.131 0.000 1.115 25 S HN 2.648 nan 8.310 nan 0.000 0.459 26 G N 0.021 108.744 108.800 -0.129 0.000 2.175 26 G HA2 -0.068 3.894 3.960 0.003 0.000 0.244 26 G HA3 -0.068 3.894 3.960 0.003 0.000 0.244 26 G C -0.266 174.662 174.900 0.047 0.000 0.982 26 G CA 0.979 46.054 45.100 -0.042 0.000 0.641 26 G HN 2.234 nan 8.290 nan 0.000 0.527 27 Y N -2.539 117.722 120.300 -0.065 0.000 2.713 27 Y HA 0.670 5.222 4.550 0.003 0.000 0.335 27 Y C -0.126 175.818 175.900 0.073 0.000 1.222 27 Y CA -0.835 57.246 58.100 -0.031 0.000 1.061 27 Y CB 0.261 38.621 38.460 -0.167 0.000 1.314 27 Y HN 0.160 nan 8.280 nan 0.000 0.453 28 T N 3.754 118.487 114.554 0.298 0.000 2.775 28 T HA 0.064 4.416 4.350 0.003 0.000 0.287 28 T C 0.590 175.503 174.700 0.355 0.000 0.909 28 T CA 0.007 62.246 62.100 0.232 0.000 1.081 28 T CB -0.296 68.719 68.868 0.246 0.000 0.891 28 T HN 0.617 nan 8.240 nan 0.000 0.544 29 F N 4.084 123.968 119.950 -0.109 0.000 2.087 29 F HA -0.226 4.303 4.527 0.003 0.000 0.299 29 F C 2.568 178.507 175.800 0.232 0.000 1.100 29 F CA 2.223 60.217 58.000 -0.009 0.000 1.226 29 F CB -0.707 38.220 39.000 -0.122 0.000 0.983 29 F HN 0.599 nan 8.300 nan 0.000 0.479 30 T N -3.389 111.226 114.554 0.102 0.000 3.163 30 T HA -0.019 4.333 4.350 0.003 0.000 0.260 30 T C 1.772 176.471 174.700 -0.002 0.000 1.156 30 T CA 0.994 63.083 62.100 -0.019 0.000 1.072 30 T CB -0.479 68.427 68.868 0.063 0.000 0.937 30 T HN 0.202 nan 8.240 nan 0.000 0.528 31 S N 0.212 115.964 115.700 0.087 0.000 2.575 31 S HA 0.309 4.781 4.470 0.003 0.000 0.215 31 S C -0.692 173.674 174.600 -0.391 0.000 0.966 31 S CA -0.386 57.747 58.200 -0.112 0.000 0.911 31 S CB -0.140 62.993 63.200 -0.112 0.000 0.780 31 S HN 0.649 nan 8.310 nan 0.000 0.514 32 Y N 0.857 121.151 120.300 -0.010 0.000 2.524 32 Y HA 0.382 4.934 4.550 0.003 0.000 0.347 32 Y C 0.546 176.399 175.900 -0.078 0.000 1.005 32 Y CA -1.720 56.349 58.100 -0.052 0.000 1.025 32 Y CB 0.684 39.070 38.460 -0.123 0.000 1.275 32 Y HN -0.092 nan 8.280 nan 0.000 0.460 33 T N -0.826 113.795 114.554 0.111 0.000 2.828 33 T HA 0.508 4.860 4.350 0.003 0.000 0.290 33 T C -0.337 174.448 174.700 0.141 0.000 1.019 33 T CA -0.580 61.572 62.100 0.087 0.000 1.031 33 T CB 0.935 69.832 68.868 0.048 0.000 1.001 33 T HN 0.530 nan 8.240 nan 0.000 0.531 34 M N 1.845 121.555 119.600 0.183 0.000 2.197 34 M HA 0.375 4.857 4.480 0.003 0.000 0.301 34 M C -1.204 175.249 176.300 0.255 0.000 0.987 34 M CA -0.427 54.974 55.300 0.168 0.000 0.921 34 M CB 1.219 33.900 32.600 0.136 0.000 1.569 34 M HN 0.806 nan 8.290 nan 0.000 0.431 35 H N 2.360 121.408 119.070 -0.037 0.000 2.567 35 H HA 0.507 5.065 4.556 0.003 0.000 0.345 35 H C -1.471 173.728 175.328 -0.216 0.000 1.169 35 H CA -0.591 55.498 56.048 0.068 0.000 1.227 35 H CB 1.400 31.362 29.762 0.333 0.000 1.607 35 H HN 0.658 nan 8.280 nan 0.000 0.534 36 W N 0.860 122.087 121.300 -0.121 0.000 2.819 36 W HA 0.482 5.144 4.660 0.003 0.000 0.337 36 W C -0.998 175.414 176.519 -0.179 0.000 1.077 36 W CA -0.450 56.817 57.345 -0.131 0.000 1.226 36 W CB 1.570 30.937 29.460 -0.155 0.000 1.419 36 W HN 0.165 nan 8.180 nan 0.000 0.502 37 V N 2.468 122.510 119.914 0.213 0.000 2.789 37 V HA 0.489 4.611 4.120 0.003 0.000 0.311 37 V C -0.554 175.680 176.094 0.234 0.000 1.073 37 V CA -1.560 60.870 62.300 0.216 0.000 0.921 37 V CB 1.940 33.975 31.823 0.354 0.000 1.009 37 V HN 0.432 nan 8.190 nan 0.000 0.426 38 K N 3.018 123.466 120.400 0.081 0.000 2.221 38 K HA 0.667 4.989 4.320 0.003 0.000 0.258 38 K C -0.994 175.595 176.600 -0.019 0.000 0.944 38 K CA -0.590 55.610 56.287 -0.145 0.000 0.823 38 K CB 1.792 34.191 32.500 -0.169 0.000 1.113 38 K HN 0.769 nan 8.250 nan 0.000 0.431 39 Q N 4.212 123.944 119.800 -0.115 0.000 2.337 39 Q HA 0.256 4.598 4.340 0.003 0.000 0.260 39 Q C -1.273 174.693 176.000 -0.057 0.000 0.982 39 Q CA -0.696 55.115 55.803 0.013 0.000 0.734 39 Q CB 1.253 30.093 28.738 0.170 0.000 1.272 39 Q HN 0.578 nan 8.270 nan 0.000 0.461 40 R N 3.355 123.847 120.500 -0.015 0.000 2.641 40 R HA 0.273 4.615 4.340 0.003 0.000 0.269 40 R C -2.108 174.203 176.300 0.019 0.000 1.074 40 R CA -1.487 54.611 56.100 -0.002 0.000 1.133 40 R CB 0.171 30.490 30.300 0.032 0.000 1.029 40 R HN 0.473 nan 8.270 nan 0.000 0.488 41 P HA -0.097 nan 4.420 nan 0.000 0.258 41 P C 0.281 177.608 177.300 0.044 0.000 1.187 41 P CA 0.848 63.973 63.100 0.041 0.000 0.767 41 P CB 0.408 32.143 31.700 0.059 0.000 0.770 42 G N 2.432 111.257 108.800 0.042 0.000 2.137 42 G HA2 -0.195 3.767 3.960 0.003 0.000 0.237 42 G HA3 -0.195 3.767 3.960 0.003 0.000 0.237 42 G C -0.026 174.896 174.900 0.036 0.000 1.002 42 G CA 0.544 45.668 45.100 0.040 0.000 0.702 42 G HN 0.823 nan 8.290 nan 0.000 0.515 43 Q N -2.004 117.818 119.800 0.036 0.000 2.885 43 Q HA 0.676 5.018 4.340 0.003 0.000 0.353 43 Q C 0.769 176.792 176.000 0.039 0.000 0.784 43 Q CA -0.556 55.269 55.803 0.036 0.000 0.840 43 Q CB 0.024 28.786 28.738 0.040 0.000 1.306 43 Q HN 1.005 nan 8.270 nan 0.000 0.510 44 G N 0.334 109.159 108.800 0.043 0.000 2.683 44 G HA2 0.432 4.394 3.960 0.003 0.000 0.260 44 G HA3 0.432 4.394 3.960 0.003 0.000 0.260 44 G C -0.611 174.331 174.900 0.070 0.000 1.238 44 G CA -0.740 44.389 45.100 0.048 0.000 0.934 44 G HN 0.347 nan 8.290 nan 0.000 0.534 45 L N -0.453 120.817 121.223 0.078 0.000 2.344 45 L HA 0.521 4.863 4.340 0.003 0.000 0.272 45 L C 0.109 177.073 176.870 0.156 0.000 1.035 45 L CA -0.418 54.492 54.840 0.117 0.000 0.807 45 L CB 1.696 43.814 42.059 0.098 0.000 1.237 45 L HN 0.501 nan 8.230 nan 0.000 0.442 46 E N 0.897 121.217 120.200 0.199 0.000 2.275 46 E HA 0.157 4.509 4.350 0.003 0.000 0.270 46 E C -1.812 174.962 176.600 0.290 0.000 0.882 46 E CA -0.684 55.880 56.400 0.274 0.000 0.758 46 E CB 2.332 32.241 29.700 0.348 0.000 1.195 46 E HN 0.431 nan 8.360 nan 0.000 0.419 47 W N 4.899 126.285 121.300 0.143 0.000 2.287 47 W HA 0.303 4.965 4.660 0.003 0.000 0.313 47 W C -0.114 176.465 176.519 0.101 0.000 1.267 47 W CA -0.096 57.309 57.345 0.099 0.000 1.201 47 W CB 0.482 30.001 29.460 0.098 0.000 1.196 47 W HN 0.639 nan 8.180 nan 0.000 0.536 48 I N 4.473 124.616 120.570 -0.712 0.000 2.729 48 I HA 0.378 4.550 4.170 0.003 0.000 0.256 48 I C 1.385 176.856 176.117 -1.077 0.000 1.115 48 I CA 0.853 61.641 61.300 -0.854 0.000 1.446 48 I CB -0.362 37.151 38.000 -0.812 0.000 1.176 48 I HN 0.611 nan 8.210 nan 0.000 0.446 49 G N -0.281 107.476 108.800 -1.738 0.000 2.327 49 G HA2 0.292 4.254 3.960 0.003 0.000 0.291 49 G HA3 0.292 4.254 3.960 0.003 0.000 0.291 49 G C -2.044 172.346 174.900 -0.850 0.000 1.290 49 G CA -0.412 43.731 45.100 -1.595 0.000 0.857 49 G HN 0.096 nan 8.290 nan 0.000 0.520 50 Y N -1.437 118.497 120.300 -0.610 0.000 2.615 50 Y HA 0.885 5.437 4.550 0.003 0.000 0.341 50 Y C -1.203 174.482 175.900 -0.360 0.000 1.089 50 Y CA -2.121 55.691 58.100 -0.480 0.000 1.049 50 Y CB 1.710 39.671 38.460 -0.832 0.000 1.296 50 Y HN 0.979 nan 8.280 nan 0.000 0.470 51 I N 2.542 123.201 120.570 0.148 0.000 2.608 51 I HA 0.487 4.659 4.170 0.003 0.000 0.295 51 I C -1.658 174.591 176.117 0.219 0.000 1.049 51 I CA -0.832 60.535 61.300 0.111 0.000 1.063 51 I CB 1.921 39.979 38.000 0.097 0.000 1.248 51 I HN 0.813 nan 8.210 nan 0.000 0.424 52 N N 8.085 126.915 118.700 0.216 0.000 2.511 52 N HA 0.441 5.182 4.740 0.003 0.000 0.249 52 N C -2.310 173.245 175.510 0.074 0.000 0.971 52 N CA -2.112 51.026 53.050 0.147 0.000 0.938 52 N CB 2.166 40.788 38.487 0.225 0.000 1.131 52 N HN 0.331 nan 8.380 nan 0.000 0.505 53 P HA -0.097 nan 4.420 nan 0.000 0.222 53 P C 1.212 178.519 177.300 0.013 0.000 1.147 53 P CA 1.004 64.063 63.100 -0.068 0.000 0.790 53 P CB 0.289 31.695 31.700 -0.490 0.000 0.780 54 S N -1.537 114.168 115.700 0.008 0.000 2.461 54 S HA -0.041 4.431 4.470 0.003 0.000 0.228 54 S C 1.692 176.328 174.600 0.060 0.000 1.005 54 S CA 1.283 59.503 58.200 0.033 0.000 0.942 54 S CB -0.882 62.325 63.200 0.011 0.000 0.776 54 S HN 0.256 nan 8.310 nan 0.000 0.514 55 S N -1.499 114.253 115.700 0.087 0.000 2.679 55 S HA 0.541 5.013 4.470 0.003 0.000 0.258 55 S C 1.446 176.127 174.600 0.135 0.000 1.068 55 S CA 0.466 58.729 58.200 0.105 0.000 1.115 55 S CB 0.026 63.294 63.200 0.113 0.000 1.078 55 S HN 1.467 nan 8.310 nan 0.000 0.603 56 G N 0.920 109.804 108.800 0.141 0.000 2.179 56 G HA2 -0.316 3.645 3.960 0.003 0.000 0.260 56 G HA3 -0.316 3.645 3.960 0.003 0.000 0.260 56 G C -0.147 174.843 174.900 0.150 0.000 0.977 56 G CA 0.286 45.466 45.100 0.133 0.000 0.641 56 G HN 0.759 nan 8.290 nan 0.000 0.533 57 Y N 2.547 122.892 120.300 0.075 0.000 2.346 57 Y HA 0.502 5.054 4.550 0.003 0.000 0.330 57 Y C 0.619 176.547 175.900 0.047 0.000 1.178 57 Y CA -0.315 57.830 58.100 0.074 0.000 1.331 57 Y CB 1.035 39.558 38.460 0.104 0.000 1.253 57 Y HN 0.631 nan 8.280 nan 0.000 0.529 58 S N 5.921 121.041 115.700 -0.967 0.000 2.549 58 S HA 0.496 4.968 4.470 0.003 0.000 0.280 58 S C -1.387 172.402 174.600 -1.352 0.000 1.109 58 S CA -1.144 56.467 58.200 -0.982 0.000 0.905 58 S CB 1.861 64.676 63.200 -0.642 0.000 1.081 58 S HN 0.832 nan 8.310 nan 0.000 0.477 59 N N 0.759 118.584 118.700 -1.459 0.000 2.249 59 N HA 0.470 5.212 4.740 0.003 0.000 0.296 59 N C -2.021 172.958 175.510 -0.884 0.000 1.051 59 N CA -0.319 52.178 53.050 -0.922 0.000 0.815 59 N CB 1.671 39.742 38.487 -0.693 0.000 1.487 59 N HN 0.689 nan 8.380 nan 0.000 0.475 60 Y N 0.546 120.721 120.300 -0.209 0.000 2.562 60 Y HA 0.307 4.859 4.550 0.003 0.000 0.343 60 Y C 0.593 176.556 175.900 0.105 0.000 1.025 60 Y CA -0.853 57.157 58.100 -0.149 0.000 1.082 60 Y CB 1.022 39.411 38.460 -0.119 0.000 1.264 60 Y HN 0.482 nan 8.280 nan 0.000 0.478 61 N N 1.101 119.993 118.700 0.320 0.000 2.513 61 N HA -0.061 4.681 4.740 0.003 0.000 0.268 61 N C 0.949 176.654 175.510 0.325 0.000 1.180 61 N CA -0.147 53.194 53.050 0.485 0.000 0.948 61 N CB 0.858 39.700 38.487 0.592 0.000 1.083 61 N HN 0.703 nan 8.380 nan 0.000 0.455 62 Q N 3.070 123.011 119.800 0.235 0.000 2.173 62 Q HA -0.263 4.079 4.340 0.003 0.000 0.208 62 Q C 1.655 177.681 176.000 0.044 0.000 0.989 62 Q CA 1.820 57.698 55.803 0.125 0.000 0.872 62 Q CB -0.031 28.765 28.738 0.097 0.000 0.909 62 Q HN 0.659 nan 8.270 nan 0.000 0.420 63 K N -1.359 119.042 120.400 0.001 0.000 2.209 63 K HA -0.125 4.197 4.320 0.003 0.000 0.204 63 K C 0.558 176.913 176.600 -0.407 0.000 1.048 63 K CA 1.125 57.274 56.287 -0.230 0.000 0.940 63 K CB -0.035 32.252 32.500 -0.354 0.000 0.729 63 K HN 0.256 nan 8.250 nan 0.000 0.451 64 F N 1.106 121.069 119.950 0.021 0.000 2.695 64 F HA 0.239 4.767 4.527 0.003 0.000 0.303 64 F C 0.089 175.803 175.800 -0.143 0.000 1.091 64 F CA -0.344 57.638 58.000 -0.029 0.000 1.300 64 F CB 0.400 39.401 39.000 0.003 0.000 1.071 64 F HN -0.309 nan 8.300 nan 0.000 0.578 65 K N 1.303 121.681 120.400 -0.037 0.000 2.451 65 K HA -0.005 4.317 4.320 0.003 0.000 0.280 65 K C 0.054 176.530 176.600 -0.207 0.000 1.020 65 K CA 0.551 56.701 56.287 -0.229 0.000 1.008 65 K CB 0.214 32.638 32.500 -0.127 0.000 0.917 65 K HN 0.070 nan 8.250 nan 0.000 0.478 66 D N 0.968 121.191 120.400 -0.294 0.000 3.028 66 D HA -0.174 4.468 4.640 0.003 0.000 0.207 66 D C 0.659 176.876 176.300 -0.140 0.000 1.100 66 D CA 1.525 55.408 54.000 -0.194 0.000 0.995 66 D CB -0.460 40.262 40.800 -0.129 0.000 1.108 66 D HN 0.511 nan 8.370 nan 0.000 0.421 67 K N -0.019 120.309 120.400 -0.121 0.000 2.312 67 K HA 0.493 4.815 4.320 0.003 0.000 0.206 67 K C 0.191 176.758 176.600 -0.055 0.000 1.121 67 K CA 1.145 57.411 56.287 -0.035 0.000 0.923 67 K CB 0.570 33.113 32.500 0.072 0.000 1.162 67 K HN 0.118 nan 8.250 nan 0.000 0.478 68 A N 0.208 122.984 122.820 -0.074 0.000 2.324 68 A HA 0.650 4.972 4.320 0.003 0.000 0.330 68 A C -1.020 176.450 177.584 -0.191 0.000 1.165 68 A CA -0.459 51.502 52.037 -0.126 0.000 0.813 68 A CB 1.232 20.177 19.000 -0.092 0.000 1.197 68 A HN 0.183 nan 8.150 nan 0.000 0.484 69 T N 2.957 117.423 114.554 -0.146 0.000 2.847 69 T HA 0.499 4.851 4.350 0.003 0.000 0.291 69 T C -0.623 174.046 174.700 -0.052 0.000 0.998 69 T CA -0.116 61.938 62.100 -0.077 0.000 0.967 69 T CB 0.368 69.171 68.868 -0.109 0.000 0.954 69 T HN 0.462 nan 8.240 nan 0.000 0.441 70 L N 4.288 125.550 121.223 0.066 0.000 2.282 70 L HA 0.683 5.025 4.340 0.003 0.000 0.288 70 L C 0.769 177.644 176.870 0.008 0.000 1.033 70 L CA -0.702 54.088 54.840 -0.084 0.000 0.807 70 L CB 1.289 43.226 42.059 -0.203 0.000 1.209 70 L HN 0.717 nan 8.230 nan 0.000 0.423 71 T N -0.022 114.577 114.554 0.075 0.000 2.864 71 T HA 0.921 5.273 4.350 0.003 0.000 0.289 71 T C -0.677 174.198 174.700 0.292 0.000 1.082 71 T CA -0.872 61.319 62.100 0.151 0.000 1.009 71 T CB 2.480 71.418 68.868 0.117 0.000 1.234 71 T HN 0.683 nan 8.240 nan 0.000 0.526 72 A N 0.470 123.476 122.820 0.309 0.000 2.549 72 A HA 0.681 5.003 4.320 0.003 0.000 0.297 72 A C -1.652 176.161 177.584 0.381 0.000 1.061 72 A CA -0.706 51.579 52.037 0.414 0.000 0.690 72 A CB 1.814 21.059 19.000 0.408 0.000 1.287 72 A HN 0.865 nan 8.150 nan 0.000 0.402 73 D N 1.761 122.392 120.400 0.386 0.000 2.461 73 D HA 0.199 4.841 4.640 0.003 0.000 0.240 73 D C 0.733 177.141 176.300 0.180 0.000 1.094 73 D CA -0.353 53.803 54.000 0.260 0.000 0.868 73 D CB 1.449 42.417 40.800 0.280 0.000 1.062 73 D HN 0.630 nan 8.370 nan 0.000 0.530 74 K N 1.870 122.411 120.400 0.234 0.000 2.063 74 K HA -0.187 4.134 4.320 0.003 0.000 0.208 74 K C 1.681 178.325 176.600 0.074 0.000 1.048 74 K CA 1.869 58.296 56.287 0.233 0.000 0.928 74 K CB 0.169 32.792 32.500 0.205 0.000 0.713 74 K HN 0.362 nan 8.250 nan 0.000 0.442 75 S N -0.034 115.694 115.700 0.047 0.000 2.382 75 S HA -0.127 4.345 4.470 0.003 0.000 0.228 75 S C 1.840 176.411 174.600 -0.048 0.000 1.027 75 S CA 1.405 59.609 58.200 0.007 0.000 0.991 75 S CB -0.286 62.926 63.200 0.019 0.000 0.823 75 S HN 0.421 nan 8.310 nan 0.000 0.469 76 S N -0.114 115.540 115.700 -0.077 0.000 2.554 76 S HA 0.359 4.831 4.470 0.003 0.000 0.226 76 S C 0.476 174.884 174.600 -0.321 0.000 0.980 76 S CA 0.112 58.231 58.200 -0.134 0.000 0.939 76 S CB -0.375 62.793 63.200 -0.053 0.000 0.832 76 S HN 0.395 nan 8.310 nan 0.000 0.486 77 S N 1.231 116.622 115.700 -0.515 0.000 3.491 77 S HA -0.128 4.344 4.470 0.003 0.000 0.371 77 S C -0.050 173.759 174.600 -1.318 0.000 0.980 77 S CA 1.034 58.486 58.200 -1.246 0.000 1.204 77 S CB -2.085 60.658 63.200 -0.762 0.000 0.915 77 S HN 0.790 nan 8.310 nan 0.000 0.482 78 T N 1.311 115.335 114.554 -0.883 0.000 2.861 78 T HA 0.712 5.064 4.350 0.003 0.000 0.287 78 T C 0.035 174.566 174.700 -0.281 0.000 1.003 78 T CA 0.003 61.776 62.100 -0.545 0.000 0.977 78 T CB 1.907 70.476 68.868 -0.499 0.000 0.996 78 T HN 0.517 nan 8.240 nan 0.000 0.448 79 A N 2.726 125.498 122.820 -0.081 0.000 2.312 79 A HA 0.831 5.153 4.320 0.003 0.000 0.326 79 A C -1.470 176.128 177.584 0.022 0.000 1.172 79 A CA -0.548 51.626 52.037 0.228 0.000 0.821 79 A CB 0.481 19.772 19.000 0.486 0.000 1.166 79 A HN 0.804 nan 8.150 nan 0.000 0.493 80 Y N 0.126 120.594 120.300 0.279 0.000 2.536 80 Y HA 0.665 5.217 4.550 0.003 0.000 0.347 80 Y C 0.000 175.695 175.900 -0.342 0.000 1.000 80 Y CA -0.677 57.445 58.100 0.037 0.000 1.051 80 Y CB 2.409 40.864 38.460 -0.008 0.000 1.259 80 Y HN 0.690 nan 8.280 nan 0.000 0.468 81 M N 3.276 122.586 119.600 -0.482 0.000 2.165 81 M HA 0.363 4.845 4.480 0.003 0.000 0.283 81 M C -1.745 174.289 176.300 -0.443 0.000 0.978 81 M CA -0.439 54.396 55.300 -0.774 0.000 0.948 81 M CB 1.570 33.198 32.600 -1.620 0.000 1.599 81 M HN 0.832 nan 8.290 nan 0.000 0.450 82 Q N 4.517 124.136 119.800 -0.301 0.000 2.256 82 Q HA 0.674 5.016 4.340 0.003 0.000 0.257 82 Q C -1.953 173.910 176.000 -0.228 0.000 0.936 82 Q CA -0.631 55.040 55.803 -0.220 0.000 0.903 82 Q CB 1.589 30.234 28.738 -0.154 0.000 1.263 82 Q HN 0.824 nan 8.270 nan 0.000 0.440 83 L N 2.907 124.008 121.223 -0.204 0.000 2.356 83 L HA 0.501 4.842 4.340 0.003 0.000 0.277 83 L C -0.422 176.385 176.870 -0.105 0.000 0.996 83 L CA -0.638 54.104 54.840 -0.164 0.000 0.822 83 L CB 2.010 43.943 42.059 -0.208 0.000 1.256 83 L HN 0.749 nan 8.230 nan 0.000 0.413 84 S N 0.082 115.735 115.700 -0.078 0.000 2.704 84 S HA 0.523 4.995 4.470 0.003 0.000 0.305 84 S C 0.226 174.804 174.600 -0.036 0.000 1.107 84 S CA -0.657 57.507 58.200 -0.059 0.000 0.993 84 S CB 1.711 64.871 63.200 -0.066 0.000 1.110 84 S HN 0.574 nan 8.310 nan 0.000 0.534 85 S N 0.217 115.899 115.700 -0.030 0.000 3.477 85 S HA -0.128 4.344 4.470 0.003 0.000 0.371 85 S C 0.220 174.817 174.600 -0.004 0.000 0.965 85 S CA 0.214 58.403 58.200 -0.018 0.000 1.239 85 S CB -1.989 61.197 63.200 -0.022 0.000 0.918 85 S HN 0.618 nan 8.310 nan 0.000 0.498 86 L N 1.470 122.694 121.223 0.000 0.000 2.525 86 L HA 0.228 4.570 4.340 0.003 0.000 0.278 86 L C 1.230 178.117 176.870 0.029 0.000 1.218 86 L CA 0.505 55.357 54.840 0.020 0.000 0.878 86 L CB 0.186 42.257 42.059 0.020 0.000 1.127 86 L HN 0.583 nan 8.230 nan 0.000 0.492 87 T N -2.474 112.106 114.554 0.044 0.000 2.864 87 T HA 0.253 4.605 4.350 0.003 0.000 0.289 87 T C 0.914 175.652 174.700 0.063 0.000 1.082 87 T CA -0.174 61.952 62.100 0.043 0.000 1.009 87 T CB 1.576 70.464 68.868 0.033 0.000 1.234 87 T HN 0.561 nan 8.240 nan 0.000 0.526 88 S N -0.070 115.665 115.700 0.058 0.000 2.419 88 S HA -0.138 4.334 4.470 0.003 0.000 0.235 88 S C 1.382 176.031 174.600 0.081 0.000 1.019 88 S CA 0.869 59.111 58.200 0.071 0.000 0.982 88 S CB -0.722 62.512 63.200 0.055 0.000 0.789 88 S HN 0.719 nan 8.310 nan 0.000 0.490 89 E N 1.371 121.615 120.200 0.073 0.000 2.409 89 E HA -0.072 4.280 4.350 0.003 0.000 0.198 89 E C 0.746 177.420 176.600 0.123 0.000 1.024 89 E CA 0.733 57.181 56.400 0.080 0.000 0.861 89 E CB -0.280 29.455 29.700 0.058 0.000 0.788 89 E HN 0.660 nan 8.360 nan 0.000 0.521 90 D N 0.364 120.850 120.400 0.144 0.000 2.348 90 D HA 0.011 4.653 4.640 0.003 0.000 0.211 90 D C 0.126 176.580 176.300 0.257 0.000 0.998 90 D CA 0.219 54.354 54.000 0.225 0.000 0.873 90 D CB 0.217 41.124 40.800 0.179 0.000 0.925 90 D HN -0.126 nan 8.370 nan 0.000 0.524 91 S N 0.672 116.476 115.700 0.172 0.000 2.498 91 S HA 0.488 4.960 4.470 0.003 0.000 0.281 91 S C 0.321 174.985 174.600 0.106 0.000 1.265 91 S CA -0.242 58.053 58.200 0.158 0.000 1.071 91 S CB 1.068 64.347 63.200 0.131 0.000 0.894 91 S HN 0.356 nan 8.310 nan 0.000 0.491 92 A N 3.181 126.049 122.820 0.080 0.000 2.361 92 A HA 0.589 4.911 4.320 0.003 0.000 0.297 92 A C -1.490 175.990 177.584 -0.173 0.000 1.036 92 A CA -0.730 51.242 52.037 -0.108 0.000 0.589 92 A CB 0.452 19.270 19.000 -0.304 0.000 1.418 92 A HN 0.524 nan 8.150 nan 0.000 0.539 93 V N 0.602 120.337 119.914 -0.299 0.000 2.427 93 V HA 0.566 4.688 4.120 0.003 0.000 0.286 93 V C -1.268 174.484 176.094 -0.570 0.000 1.034 93 V CA -0.134 61.972 62.300 -0.323 0.000 0.893 93 V CB 0.946 32.571 31.823 -0.330 0.000 0.982 93 V HN 0.657 nan 8.190 nan 0.000 0.452 94 Y N 3.928 124.071 120.300 -0.261 0.000 2.341 94 Y HA 0.666 5.218 4.550 0.003 0.000 0.338 94 Y C -0.447 175.348 175.900 -0.175 0.000 0.965 94 Y CA -0.673 57.362 58.100 -0.108 0.000 1.108 94 Y CB 1.516 40.026 38.460 0.082 0.000 1.180 94 Y HN 0.541 nan 8.280 nan 0.000 0.458 95 Y N 1.361 121.830 120.300 0.283 0.000 2.509 95 Y HA 0.639 5.191 4.550 0.003 0.000 0.341 95 Y C 0.126 175.931 175.900 -0.158 0.000 1.038 95 Y CA -1.499 56.687 58.100 0.143 0.000 1.089 95 Y CB 1.336 39.987 38.460 0.319 0.000 1.241 95 Y HN 0.687 nan 8.280 nan 0.000 0.468 96 c N -0.304 118.111 118.600 -0.309 0.000 2.454 96 c HA 0.917 5.489 4.570 0.003 0.000 0.336 96 c C -0.102 173.657 174.090 -0.552 0.000 1.189 96 c CA -0.895 54.914 56.329 -0.867 0.000 1.877 96 c CB 1.035 42.758 42.510 -1.312 0.000 2.348 96 c HN 0.813 nan 8.230 nan 0.000 0.508 97 S N 1.073 116.412 115.700 -0.601 0.000 2.546 97 S HA 0.594 5.066 4.470 0.003 0.000 0.272 97 S C -1.164 173.240 174.600 -0.328 0.000 1.140 97 S CA -0.457 57.349 58.200 -0.655 0.000 0.920 97 S CB 1.150 63.544 63.200 -1.343 0.000 1.083 97 S HN 0.991 nan 8.310 nan 0.000 0.476 98 R N 4.640 124.990 120.500 -0.250 0.000 2.239 98 R HA 0.468 4.810 4.340 0.003 0.000 0.332 98 R C -2.791 173.356 176.300 -0.255 0.000 0.988 98 R CA -1.922 54.056 56.100 -0.204 0.000 0.859 98 R CB 1.331 31.477 30.300 -0.257 0.000 1.148 98 R HN 0.479 nan 8.270 nan 0.000 0.482 99 P HA 0.225 nan 4.420 nan 0.000 0.283 99 P C -0.761 176.469 177.300 -0.117 0.000 1.271 99 P CA -0.499 62.335 63.100 -0.443 0.000 0.841 99 P CB 1.942 32.955 31.700 -1.145 0.000 1.122 100 V N 1.220 121.086 119.914 -0.079 0.000 2.667 100 V HA 0.275 4.397 4.120 0.003 0.000 0.308 100 V C 0.234 176.303 176.094 -0.041 0.000 1.048 100 V CA -0.854 61.487 62.300 0.068 0.000 0.928 100 V CB 2.168 34.029 31.823 0.063 0.000 1.004 100 V HN 0.247 nan 8.190 nan 0.000 0.444 101 V N 5.540 125.408 119.914 -0.077 0.000 2.370 101 V HA 0.515 4.637 4.120 0.003 0.000 0.279 101 V C 0.424 176.426 176.094 -0.153 0.000 1.029 101 V CA -0.233 61.941 62.300 -0.210 0.000 0.870 101 V CB 0.949 32.586 31.823 -0.310 0.000 0.984 101 V HN 0.886 nan 8.190 nan 0.000 0.451 102 R N 3.101 123.511 120.500 -0.150 0.000 2.548 102 R HA 0.486 4.828 4.340 0.003 0.000 0.107 102 R C 1.312 177.544 176.300 -0.113 0.000 1.296 102 R CA -0.572 55.466 56.100 -0.104 0.000 1.097 102 R CB 0.072 30.330 30.300 -0.070 0.000 0.937 102 R HN 0.407 nan 8.270 nan 0.000 0.400 103 L N 0.809 121.980 121.223 -0.088 0.000 2.291 103 L HA 0.120 4.462 4.340 0.003 0.000 0.214 103 L C 1.002 177.809 176.870 -0.105 0.000 1.120 103 L CA 0.693 55.485 54.840 -0.080 0.000 0.799 103 L CB -0.026 42.002 42.059 -0.051 0.000 0.925 103 L HN 0.577 nan 8.230 nan 0.000 0.446 104 G N -2.982 105.740 108.800 -0.129 0.000 2.548 104 G HA2 0.318 4.279 3.960 0.003 0.000 0.301 104 G HA3 0.318 4.279 3.960 0.003 0.000 0.301 104 G C -1.799 172.977 174.900 -0.208 0.000 1.349 104 G CA -0.702 44.296 45.100 -0.170 0.000 0.792 104 G HN -0.270 nan 8.290 nan 0.000 0.481 105 Y N 0.783 120.973 120.300 -0.184 0.000 2.610 105 Y HA 0.193 4.745 4.550 0.003 0.000 0.332 105 Y C 1.182 176.854 175.900 -0.379 0.000 1.201 105 Y CA 0.676 58.538 58.100 -0.397 0.000 1.465 105 Y CB 0.487 38.557 38.460 -0.649 0.000 1.283 105 Y HN 0.290 nan 8.280 nan 0.000 0.563 106 N N 3.770 122.323 118.700 -0.246 0.000 2.524 106 N HA 0.232 4.974 4.740 0.003 0.000 0.261 106 N C -1.604 173.766 175.510 -0.234 0.000 0.998 106 N CA -0.585 52.388 53.050 -0.128 0.000 0.915 106 N CB 0.658 39.102 38.487 -0.072 0.000 1.187 106 N HN 0.373 nan 8.380 nan 0.000 0.507 107 F N 2.077 122.020 119.950 -0.013 0.000 2.652 107 F HA 0.085 4.614 4.527 0.003 0.000 0.352 107 F C 1.488 177.311 175.800 0.039 0.000 1.259 107 F CA -0.727 57.239 58.000 -0.056 0.000 1.249 107 F CB -0.058 38.930 39.000 -0.021 0.000 1.628 107 F HN 0.504 nan 8.300 nan 0.000 0.654 108 D N -0.392 119.989 120.400 -0.031 0.000 2.317 108 D HA -0.131 4.511 4.640 0.003 0.000 0.211 108 D C -0.194 175.797 176.300 -0.515 0.000 0.966 108 D CA 0.750 54.597 54.000 -0.255 0.000 0.876 108 D CB -0.266 40.281 40.800 -0.421 0.000 0.927 108 D HN 0.257 nan 8.370 nan 0.000 0.519 109 Y N -1.271 119.075 120.300 0.076 0.000 2.442 109 Y HA 0.473 5.025 4.550 0.003 0.000 0.344 109 Y C -0.903 175.021 175.900 0.040 0.000 0.976 109 Y CA -1.193 56.958 58.100 0.084 0.000 1.040 109 Y CB 1.481 39.899 38.460 -0.070 0.000 1.228 109 Y HN -0.228 nan 8.280 nan 0.000 0.451 110 W N 0.764 122.123 121.300 0.098 0.000 2.936 110 W HA 0.695 5.357 4.660 0.003 0.000 0.338 110 W C 0.256 176.808 176.519 0.055 0.000 1.121 110 W CA -1.285 56.081 57.345 0.034 0.000 1.209 110 W CB 1.671 31.101 29.460 -0.050 0.000 1.420 110 W HN 0.705 nan 8.180 nan 0.000 0.516 111 G N 1.158 110.102 108.800 0.241 0.000 2.616 111 G HA2 0.262 4.224 3.960 0.003 0.000 0.268 111 G HA3 0.262 4.224 3.960 0.003 0.000 0.268 111 G C 0.588 175.658 174.900 0.284 0.000 1.213 111 G CA -0.372 44.835 45.100 0.178 0.000 0.926 111 G HN 0.517 nan 8.290 nan 0.000 0.523 112 Q N -0.188 119.732 119.800 0.200 0.000 2.472 112 Q HA 0.234 4.576 4.340 0.003 0.000 0.208 112 Q C 0.809 176.951 176.000 0.236 0.000 0.958 112 Q CA 0.909 56.836 55.803 0.206 0.000 0.932 112 Q CB -0.297 28.510 28.738 0.115 0.000 1.007 112 Q HN 1.775 nan 8.270 nan 0.000 0.508 113 G N 0.482 109.403 108.800 0.201 0.000 2.721 113 G HA2 -0.127 3.834 3.960 0.003 0.000 0.686 113 G HA3 -0.127 3.834 3.960 0.003 0.000 0.686 113 G C -1.005 173.874 174.900 -0.036 0.000 1.236 113 G CA -0.204 44.861 45.100 -0.058 0.000 0.786 113 G HN 0.253 nan 8.290 nan 0.000 0.616 114 S N 0.653 116.332 115.700 -0.035 0.000 2.561 114 S HA 0.736 5.208 4.470 0.003 0.000 0.303 114 S C 0.187 174.820 174.600 0.055 0.000 1.110 114 S CA -0.440 57.785 58.200 0.042 0.000 1.034 114 S CB 1.918 65.186 63.200 0.113 0.000 1.010 114 S HN 0.931 nan 8.310 nan 0.000 0.482 115 T N 3.586 118.158 114.554 0.029 0.000 2.780 115 T HA 0.414 4.766 4.350 0.003 0.000 0.294 115 T C -0.446 174.304 174.700 0.083 0.000 0.949 115 T CA -0.269 61.855 62.100 0.039 0.000 1.074 115 T CB 0.347 69.211 68.868 -0.007 0.000 0.910 115 T HN 0.384 nan 8.240 nan 0.000 0.501 116 L N 4.118 125.435 121.223 0.157 0.000 2.296 116 L HA 0.585 4.927 4.340 0.003 0.000 0.286 116 L C -0.292 176.655 176.870 0.128 0.000 1.023 116 L CA 0.027 54.957 54.840 0.150 0.000 0.812 116 L CB 1.608 43.802 42.059 0.225 0.000 1.223 116 L HN 0.538 nan 8.230 nan 0.000 0.421 117 T N 4.830 119.441 114.554 0.095 0.000 2.809 117 T HA 0.476 4.828 4.350 0.003 0.000 0.296 117 T C -0.633 174.151 174.700 0.140 0.000 1.015 117 T CA -0.349 61.821 62.100 0.116 0.000 0.954 117 T CB 1.114 70.024 68.868 0.070 0.000 0.950 117 T HN 0.339 nan 8.240 nan 0.000 0.450 118 V N 3.643 123.645 119.914 0.148 0.000 2.348 118 V HA 0.736 4.858 4.120 0.003 0.000 0.270 118 V C 0.220 176.404 176.094 0.150 0.000 1.037 118 V CA -0.239 62.138 62.300 0.128 0.000 0.872 118 V CB 0.894 32.779 31.823 0.102 0.000 1.002 118 V HN 0.923 nan 8.190 nan 0.000 0.464 119 S N 2.920 118.716 115.700 0.161 0.000 2.567 119 S HA 0.376 4.848 4.470 0.003 0.000 0.270 119 S C 0.596 175.250 174.600 0.091 0.000 1.152 119 S CA 0.135 58.420 58.200 0.143 0.000 0.835 119 S CB 2.084 65.451 63.200 0.280 0.000 1.115 119 S HN 0.874 nan 8.310 nan 0.000 0.459 120 S N 1.498 117.205 115.700 0.011 0.000 2.556 120 S HA 0.513 4.985 4.470 0.003 0.000 0.216 120 S C 0.790 175.356 174.600 -0.057 0.000 0.970 120 S CA 0.228 58.422 58.200 -0.009 0.000 0.912 120 S CB -0.119 63.066 63.200 -0.025 0.000 0.790 120 S HN 1.151 nan 8.310 nan 0.000 0.504 121 A N 2.457 125.180 122.820 -0.161 0.000 2.386 121 A HA 0.504 4.826 4.320 0.003 0.000 0.248 121 A C 0.361 177.887 177.584 -0.098 0.000 1.082 121 A CA -0.685 51.150 52.037 -0.337 0.000 0.789 121 A CB 0.245 18.637 19.000 -1.013 0.000 1.025 121 A HN 0.679 nan 8.150 nan 0.000 0.490 122 K N 0.651 121.024 120.400 -0.045 0.000 2.095 122 K HA 0.534 4.856 4.320 0.003 0.000 0.252 122 K C -0.577 176.180 176.600 0.262 0.000 0.977 122 K CA -0.457 55.900 56.287 0.115 0.000 0.900 122 K CB 0.772 33.310 32.500 0.063 0.000 1.060 122 K HN 0.406 nan 8.250 nan 0.000 0.449 123 T N 2.158 116.885 114.554 0.290 0.000 2.902 123 T HA 0.093 4.445 4.350 0.003 0.000 0.301 123 T C -0.564 174.299 174.700 0.271 0.000 1.012 123 T CA 0.159 62.457 62.100 0.331 0.000 1.151 123 T CB 0.264 69.261 68.868 0.215 0.000 0.946 123 T HN 0.605 nan 8.240 nan 0.000 0.542 124 T N 5.950 120.703 114.554 0.331 0.000 2.971 124 T HA 0.437 4.789 4.350 0.003 0.000 0.304 124 T C -2.697 172.124 174.700 0.203 0.000 1.038 124 T CA -1.223 61.010 62.100 0.222 0.000 1.007 124 T CB 1.992 70.962 68.868 0.171 0.000 1.055 124 T HN 0.207 nan 8.240 nan 0.000 0.451 125 P HA 0.309 nan 4.420 nan 0.000 0.274 125 P C -2.453 174.834 177.300 -0.022 0.000 1.237 125 P CA -1.364 61.776 63.100 0.066 0.000 0.793 125 P CB 0.001 31.748 31.700 0.078 0.000 0.977 126 P HA 0.175 nan 4.420 nan 0.000 0.282 126 P C -0.900 176.332 177.300 -0.114 0.000 1.259 126 P CA -0.260 62.798 63.100 -0.069 0.000 0.826 126 P CB 0.901 32.488 31.700 -0.188 0.000 1.064 127 S N 0.284 115.887 115.700 -0.163 0.000 2.437 127 S HA 0.378 4.850 4.470 0.003 0.000 0.305 127 S C -0.181 174.082 174.600 -0.561 0.000 1.109 127 S CA -0.572 57.411 58.200 -0.362 0.000 1.099 127 S CB 0.690 63.655 63.200 -0.390 0.000 1.004 127 S HN 0.184 nan 8.310 nan 0.000 0.475 128 V N 4.979 124.577 119.914 -0.525 0.000 2.347 128 V HA 0.421 4.543 4.120 0.003 0.000 0.280 128 V C -1.282 174.570 176.094 -0.403 0.000 1.021 128 V CA -0.623 61.439 62.300 -0.397 0.000 0.847 128 V CB 0.361 32.053 31.823 -0.219 0.000 0.990 128 V HN 0.759 nan 8.190 nan 0.000 0.444 129 Y N 6.183 126.494 120.300 0.019 0.000 2.409 129 Y HA 0.556 5.111 4.550 0.007 0.000 0.339 129 Y C -2.099 173.825 175.900 0.040 0.000 1.033 129 Y CA -3.273 54.845 58.100 0.029 0.000 1.094 129 Y CB 1.647 40.128 38.460 0.035 0.000 1.210 129 Y HN 0.408 nan 8.280 nan 0.000 0.456 130 P HA 0.233 nan 4.420 nan 0.000 0.280 130 P C -0.968 176.419 177.300 0.145 0.000 1.244 130 P CA -0.124 63.070 63.100 0.157 0.000 0.784 130 P CB 1.361 33.147 31.700 0.143 0.000 0.913 131 L N 2.886 124.185 121.223 0.127 0.000 2.313 131 L HA 0.562 4.904 4.340 0.003 0.000 0.273 131 L C 0.505 177.387 176.870 0.020 0.000 1.028 131 L CA -0.610 54.280 54.840 0.084 0.000 0.871 131 L CB 1.072 43.188 42.059 0.094 0.000 1.242 131 L HN 0.383 nan 8.230 nan 0.000 0.434 132 A N 4.972 127.815 122.820 0.038 0.000 2.325 132 A HA 0.897 5.219 4.320 0.003 0.000 0.333 132 A C -2.194 175.427 177.584 0.062 0.000 1.155 132 A CA -1.258 50.795 52.037 0.027 0.000 0.814 132 A CB 0.600 19.708 19.000 0.180 0.000 1.206 132 A HN 0.472 nan 8.150 nan 0.000 0.482 133 P HA 0.232 nan 4.420 nan 0.000 0.270 133 P C 0.302 177.670 177.300 0.113 0.000 1.223 133 P CA 0.121 63.276 63.100 0.091 0.000 0.785 133 P CB 0.753 32.524 31.700 0.119 0.000 0.923 134 G N -0.427 108.420 108.800 0.078 0.000 4.291 134 G HA2 0.261 4.223 3.960 0.003 0.000 0.304 134 G HA3 0.261 4.223 3.960 0.003 0.000 0.304 134 G C 0.071 175.006 174.900 0.059 0.000 1.264 134 G CA -0.082 45.058 45.100 0.066 0.000 1.039 134 G HN 0.774 nan 8.290 nan 0.000 0.578 135 S N -1.392 114.352 115.700 0.073 0.000 3.488 135 S HA 0.023 4.495 4.470 0.003 0.000 0.492 135 S C 0.931 175.558 174.600 0.044 0.000 0.779 135 S CA 0.988 59.223 58.200 0.058 0.000 1.378 135 S CB -1.170 62.056 63.200 0.043 0.000 0.924 135 S HN 2.038 nan 8.310 nan 0.000 0.719 136 A N 2.697 125.545 122.820 0.046 0.000 2.264 136 A HA 0.631 4.953 4.320 0.003 0.000 0.150 136 A C 1.330 178.935 177.584 0.034 0.000 1.931 136 A CA 0.633 52.690 52.037 0.034 0.000 1.453 136 A CB -0.996 18.021 19.000 0.029 0.000 1.599 136 A HN 1.917 nan 8.150 nan 0.000 0.338 137 A N 0.007 122.854 122.820 0.044 0.000 2.238 137 A HA 0.215 4.537 4.320 0.003 0.000 0.208 137 A C 1.700 179.312 177.584 0.046 0.000 1.177 137 A CA 1.665 53.726 52.037 0.040 0.000 0.804 137 A CB -0.255 18.769 19.000 0.040 0.000 0.823 137 A HN 0.489 nan 8.150 nan 0.000 0.482 138 Q N 0.829 120.660 119.800 0.052 0.000 2.181 138 Q HA -0.169 4.173 4.340 0.003 0.000 0.205 138 Q C 1.929 177.949 176.000 0.035 0.000 0.980 138 Q CA 2.613 58.446 55.803 0.050 0.000 0.862 138 Q CB -0.979 27.785 28.738 0.044 0.000 0.905 138 Q HN 0.678 nan 8.270 nan 0.000 0.429 139 T N -2.203 112.368 114.554 0.028 0.000 2.946 139 T HA -0.093 4.259 4.350 0.003 0.000 0.271 139 T C 0.124 174.836 174.700 0.020 0.000 1.104 139 T CA 0.857 62.970 62.100 0.021 0.000 1.114 139 T CB -0.432 68.446 68.868 0.018 0.000 0.867 139 T HN 0.199 nan 8.240 nan 0.000 0.513 140 N N 1.844 120.559 118.700 0.024 0.000 2.438 140 N HA 0.402 5.144 4.740 0.003 0.000 0.282 140 N C 1.138 176.662 175.510 0.024 0.000 1.037 140 N CA 0.135 53.198 53.050 0.021 0.000 0.942 140 N CB 1.674 40.173 38.487 0.020 0.000 1.136 140 N HN 0.251 nan 8.380 nan 0.000 0.481 141 S N 1.491 117.202 115.700 0.019 0.000 2.440 141 S HA -0.080 4.392 4.470 0.003 0.000 0.238 141 S C 0.658 175.271 174.600 0.022 0.000 1.010 141 S CA 0.929 59.141 58.200 0.019 0.000 0.972 141 S CB -0.124 63.084 63.200 0.013 0.000 0.774 141 S HN 0.460 nan 8.310 nan 0.000 0.501 142 M N 1.683 121.294 119.600 0.018 0.000 2.364 142 M HA 0.554 5.036 4.480 0.003 0.000 0.334 142 M C -0.655 175.655 176.300 0.016 0.000 1.107 142 M CA -0.829 54.478 55.300 0.012 0.000 0.988 142 M CB 1.640 34.239 32.600 -0.002 0.000 1.673 142 M HN 0.071 nan 8.290 nan 0.000 0.441 143 V N 2.881 122.805 119.914 0.017 0.000 2.483 143 V HA 0.614 4.736 4.120 0.003 0.000 0.295 143 V C -0.529 175.524 176.094 -0.069 0.000 1.035 143 V CA -0.049 62.260 62.300 0.015 0.000 0.896 143 V CB 2.026 33.912 31.823 0.106 0.000 0.986 143 V HN 0.942 nan 8.190 nan 0.000 0.447 144 T N 8.313 122.815 114.554 -0.086 0.000 2.779 144 T HA 0.617 4.969 4.350 0.003 0.000 0.280 144 T C -0.350 174.224 174.700 -0.210 0.000 0.987 144 T CA -0.156 61.861 62.100 -0.138 0.000 0.966 144 T CB 0.863 69.695 68.868 -0.060 0.000 0.933 144 T HN 0.546 nan 8.240 nan 0.000 0.442 145 L N 1.788 122.810 121.223 -0.335 0.000 2.271 145 L HA 0.997 5.339 4.340 0.003 0.000 0.265 145 L C 0.707 177.439 176.870 -0.230 0.000 1.013 145 L CA -1.002 53.614 54.840 -0.372 0.000 0.820 145 L CB 1.899 43.590 42.059 -0.613 0.000 1.352 145 L HN 0.797 nan 8.230 nan 0.000 0.443 146 G N -1.063 107.734 108.800 -0.005 0.000 2.550 146 G HA2 0.542 4.504 3.960 0.003 0.000 0.293 146 G HA3 0.542 4.504 3.960 0.003 0.000 0.293 146 G C -2.315 172.839 174.900 0.424 0.000 1.402 146 G CA -0.326 44.935 45.100 0.268 0.000 0.784 146 G HN 0.589 nan 8.290 nan 0.000 0.482 147 c N -0.411 118.423 118.600 0.389 0.000 2.608 147 c HA 0.656 5.228 4.570 0.003 0.000 0.325 147 c C -0.734 173.455 174.090 0.164 0.000 1.147 147 c CA -0.595 55.852 56.329 0.196 0.000 1.359 147 c CB 0.885 43.391 42.510 -0.008 0.000 1.912 147 c HN 0.807 nan 8.230 nan 0.000 0.466 148 L N 4.661 125.973 121.223 0.149 0.000 2.265 148 L HA 0.675 5.017 4.340 0.003 0.000 0.289 148 L C -0.534 176.386 176.870 0.083 0.000 1.033 148 L CA 0.172 55.106 54.840 0.157 0.000 0.814 148 L CB 1.204 43.403 42.059 0.233 0.000 1.203 148 L HN 0.511 nan 8.230 nan 0.000 0.423 149 V N 5.914 125.880 119.914 0.086 0.000 2.288 149 V HA 0.378 4.499 4.120 0.003 0.000 0.266 149 V C 0.148 176.345 176.094 0.171 0.000 1.048 149 V CA -0.621 61.706 62.300 0.044 0.000 0.842 149 V CB 0.514 32.343 31.823 0.009 0.000 1.064 149 V HN 0.725 nan 8.190 nan 0.000 0.472 150 K N 3.150 123.607 120.400 0.096 0.000 2.164 150 K HA 0.618 4.940 4.320 0.003 0.000 0.258 150 K C 0.809 177.486 176.600 0.129 0.000 0.951 150 K CA 0.155 56.527 56.287 0.141 0.000 0.844 150 K CB 1.493 34.100 32.500 0.178 0.000 1.099 150 K HN 0.845 nan 8.250 nan 0.000 0.435 151 G N 3.545 112.403 108.800 0.097 0.000 2.333 151 G HA2 -0.278 3.684 3.960 0.003 0.000 0.296 151 G HA3 -0.278 3.684 3.960 0.003 0.000 0.296 151 G C -0.694 174.262 174.900 0.093 0.000 1.059 151 G CA 0.992 46.123 45.100 0.052 0.000 1.050 151 G HN 0.666 nan 8.290 nan 0.000 0.508 152 Y N -2.072 118.257 120.300 0.049 0.000 2.602 152 Y HA 0.895 5.446 4.550 0.002 0.000 0.330 152 Y C -0.409 175.656 175.900 0.276 0.000 1.114 152 Y CA -3.010 55.083 58.100 -0.012 0.000 1.182 152 Y CB 1.534 39.786 38.460 -0.347 0.000 1.305 152 Y HN 0.480 nan 8.280 nan 0.000 0.502 153 F N 2.595 122.714 119.950 0.282 0.000 2.669 153 F HA 0.537 5.066 4.527 0.003 0.000 0.315 153 F C -3.052 173.017 175.800 0.448 0.000 1.109 153 F CA -1.804 56.418 58.000 0.370 0.000 1.028 153 F CB 2.130 41.234 39.000 0.172 0.000 1.287 153 F HN 0.468 nan 8.300 nan 0.000 0.452 154 P HA 0.270 nan 4.420 nan 0.000 0.321 154 P C -0.951 176.311 177.300 -0.064 0.000 1.304 154 P CA -0.253 62.398 63.100 -0.749 0.000 0.759 154 P CB 1.260 32.444 31.700 -0.861 0.000 1.385 155 E N 0.132 120.149 120.200 -0.306 0.000 2.392 155 E HA 0.253 4.605 4.350 0.003 0.000 0.259 155 E C -1.720 174.823 176.600 -0.095 0.000 1.108 155 E CA -0.864 55.415 56.400 -0.201 0.000 0.916 155 E CB -0.086 29.369 29.700 -0.410 0.000 0.989 155 E HN 0.447 nan 8.360 nan 0.000 0.432 156 P HA 0.405 nan 4.420 nan 0.000 0.310 156 P C -1.070 176.209 177.300 -0.035 0.000 1.292 156 P CA -0.579 62.498 63.100 -0.039 0.000 0.861 156 P CB 1.468 33.131 31.700 -0.062 0.000 1.337 157 V N -3.815 116.029 119.914 -0.118 0.000 3.040 157 V HA 0.860 4.982 4.120 0.003 0.000 0.312 157 V C -0.383 175.634 176.094 -0.128 0.000 1.115 157 V CA -0.741 61.443 62.300 -0.193 0.000 0.998 157 V CB 1.176 32.717 31.823 -0.470 0.000 1.042 157 V HN 0.811 nan 8.190 nan 0.000 0.433 158 T N -0.216 114.266 114.554 -0.120 0.000 2.885 158 T HA 0.857 5.209 4.350 0.003 0.000 0.285 158 T C -0.755 173.874 174.700 -0.119 0.000 1.019 158 T CA -0.759 61.285 62.100 -0.093 0.000 1.010 158 T CB 1.660 70.482 68.868 -0.076 0.000 1.022 158 T HN 1.037 nan 8.240 nan 0.000 0.466 159 V N 2.736 122.587 119.914 -0.105 0.000 2.623 159 V HA 0.762 4.884 4.120 0.003 0.000 0.304 159 V C 0.193 176.203 176.094 -0.141 0.000 1.054 159 V CA -0.696 61.506 62.300 -0.163 0.000 0.882 159 V CB 1.831 33.568 31.823 -0.144 0.000 1.002 159 V HN 1.350 nan 8.190 nan 0.000 0.424 160 T N -0.066 114.356 114.554 -0.220 0.000 2.887 160 T HA 0.771 5.123 4.350 0.003 0.000 0.292 160 T C -1.505 173.037 174.700 -0.264 0.000 1.087 160 T CA -0.745 61.287 62.100 -0.115 0.000 1.009 160 T CB 2.081 70.915 68.868 -0.057 0.000 1.203 160 T HN 0.446 nan 8.240 nan 0.000 0.518 161 W N 0.732 122.012 121.300 -0.033 0.000 2.600 161 W HA 0.555 5.216 4.660 0.002 0.000 0.325 161 W C -0.097 176.410 176.519 -0.020 0.000 1.034 161 W CA -0.364 56.963 57.345 -0.030 0.000 1.226 161 W CB 1.085 30.519 29.460 -0.043 0.000 1.379 161 W HN 0.827 nan 8.180 nan 0.000 0.466 162 N N 1.876 120.685 118.700 0.182 0.000 2.725 162 N HA -0.236 4.506 4.740 0.003 0.000 0.251 162 N C 0.184 175.734 175.510 0.067 0.000 1.031 162 N CA 1.637 54.758 53.050 0.117 0.000 0.720 162 N CB -1.601 36.968 38.487 0.137 0.000 0.930 162 N HN 0.505 nan 8.380 nan 0.000 0.543 163 S N -2.549 113.168 115.700 0.028 0.000 3.581 163 S HA -0.144 4.327 4.470 0.003 0.000 0.354 163 S C 1.410 176.023 174.600 0.020 0.000 1.059 163 S CA 1.856 60.061 58.200 0.007 0.000 1.060 163 S CB -1.519 61.684 63.200 0.004 0.000 0.908 163 S HN 1.565 nan 8.310 nan 0.000 0.475 164 G N -0.872 107.954 108.800 0.043 0.000 2.213 164 G HA2 -0.312 3.649 3.960 0.003 0.000 0.236 164 G HA3 -0.312 3.649 3.960 0.003 0.000 0.236 164 G C 0.810 175.739 174.900 0.048 0.000 0.991 164 G CA 0.546 45.672 45.100 0.043 0.000 0.629 164 G HN 0.811 nan 8.290 nan 0.000 0.517 165 S N -0.254 115.479 115.700 0.055 0.000 2.474 165 S HA 0.245 4.717 4.470 0.003 0.000 0.235 165 S C 0.881 175.509 174.600 0.047 0.000 0.997 165 S CA 0.646 58.874 58.200 0.046 0.000 0.949 165 S CB -0.023 63.205 63.200 0.048 0.000 0.766 165 S HN 0.475 nan 8.310 nan 0.000 0.517 166 L N 1.408 122.675 121.223 0.074 0.000 2.342 166 L HA 0.367 4.709 4.340 0.003 0.000 0.276 166 L C 0.490 177.389 176.870 0.049 0.000 0.997 166 L CA -0.308 54.560 54.840 0.047 0.000 0.838 166 L CB 1.790 43.882 42.059 0.055 0.000 1.224 166 L HN 0.149 nan 8.230 nan 0.000 0.416 167 S N -1.516 114.181 115.700 -0.004 0.000 2.692 167 S HA 0.012 4.484 4.470 0.003 0.000 0.269 167 S C 1.431 175.987 174.600 -0.072 0.000 1.080 167 S CA 0.050 58.242 58.200 -0.012 0.000 1.058 167 S CB 0.539 63.741 63.200 0.004 0.000 0.982 167 S HN 0.391 nan 8.310 nan 0.000 0.534 168 S N 2.136 117.789 115.700 -0.079 0.000 2.353 168 S HA 0.067 4.539 4.470 0.003 0.000 0.222 168 S C 1.709 176.208 174.600 -0.170 0.000 1.035 168 S CA 1.567 59.707 58.200 -0.100 0.000 1.025 168 S CB -0.856 62.300 63.200 -0.073 0.000 0.902 168 S HN 0.776 nan 8.310 nan 0.000 0.440 169 G N 1.263 109.939 108.800 -0.206 0.000 3.440 169 G HA2 0.384 4.346 3.960 0.003 0.000 0.263 169 G HA3 0.384 4.346 3.960 0.003 0.000 0.263 169 G C -0.097 174.529 174.900 -0.457 0.000 1.236 169 G CA -0.213 44.711 45.100 -0.293 0.000 0.927 169 G HN 0.267 nan 8.290 nan 0.000 0.530 170 V N 0.454 120.110 119.914 -0.431 0.000 2.481 170 V HA 0.374 4.496 4.120 0.003 0.000 0.286 170 V C -0.578 175.219 176.094 -0.496 0.000 1.042 170 V CA -0.710 61.346 62.300 -0.407 0.000 0.928 170 V CB 1.054 32.784 31.823 -0.154 0.000 0.986 170 V HN 0.450 nan 8.190 nan 0.000 0.462 171 H N 1.374 120.353 119.070 -0.152 0.000 2.970 171 H HA 0.435 4.992 4.556 0.003 0.000 0.315 171 H C -0.451 174.657 175.328 -0.366 0.000 0.992 171 H CA -0.407 55.448 56.048 -0.321 0.000 1.363 171 H CB 1.332 30.833 29.762 -0.434 0.000 1.532 171 H HN 0.612 nan 8.280 nan 0.000 0.514 172 T N 4.416 118.868 114.554 -0.169 0.000 2.756 172 T HA 0.246 4.598 4.350 0.003 0.000 0.290 172 T C -0.132 174.473 174.700 -0.157 0.000 0.985 172 T CA -0.599 61.473 62.100 -0.047 0.000 0.955 172 T CB 0.100 69.000 68.868 0.054 0.000 0.930 172 T HN 0.217 nan 8.240 nan 0.000 0.451 173 F N 3.502 123.522 119.950 0.116 0.000 2.382 173 F HA 0.394 4.924 4.527 0.005 0.000 0.331 173 F C -1.733 174.118 175.800 0.085 0.000 1.121 173 F CA -2.528 55.526 58.000 0.090 0.000 1.183 173 F CB -0.078 38.972 39.000 0.082 0.000 1.207 173 F HN 0.320 nan 8.300 nan 0.000 0.555 174 P HA 0.158 nan 4.420 nan 0.000 0.268 174 P C -0.823 176.592 177.300 0.192 0.000 1.204 174 P CA -0.199 63.003 63.100 0.170 0.000 0.768 174 P CB 0.514 32.296 31.700 0.137 0.000 0.842 175 A N 3.145 126.069 122.820 0.175 0.000 2.466 175 A HA 0.429 4.751 4.320 0.003 0.000 0.238 175 A C 0.194 177.909 177.584 0.219 0.000 1.074 175 A CA -0.062 52.101 52.037 0.210 0.000 0.774 175 A CB -0.138 18.980 19.000 0.197 0.000 1.015 175 A HN 0.472 nan 8.150 nan 0.000 0.498 176 V N 0.298 120.335 119.914 0.206 0.000 2.680 176 V HA 0.716 4.838 4.120 0.003 0.000 0.309 176 V C -0.510 175.643 176.094 0.099 0.000 1.052 176 V CA -1.088 61.302 62.300 0.150 0.000 0.908 176 V CB 1.422 33.293 31.823 0.081 0.000 1.001 176 V HN 0.822 nan 8.190 nan 0.000 0.431 177 L N 3.405 124.634 121.223 0.010 0.000 2.265 177 L HA 0.556 4.898 4.340 0.003 0.000 0.288 177 L C -0.045 176.746 176.870 -0.132 0.000 1.058 177 L CA 0.475 55.197 54.840 -0.196 0.000 0.809 177 L CB 1.017 42.917 42.059 -0.265 0.000 1.179 177 L HN 1.015 nan 8.230 nan 0.000 0.429 178 Q N 3.341 123.051 119.800 -0.150 0.000 2.309 178 Q HA 0.340 4.682 4.340 0.003 0.000 0.270 178 Q C -0.274 175.654 176.000 -0.119 0.000 1.023 178 Q CA -0.359 55.384 55.803 -0.100 0.000 0.758 178 Q CB 1.211 29.913 28.738 -0.059 0.000 1.247 178 Q HN 0.764 nan 8.270 nan 0.000 0.455 179 S N 4.264 119.899 115.700 -0.108 0.000 3.614 179 S HA -0.163 4.309 4.470 0.003 0.000 0.360 179 S C -0.401 174.101 174.600 -0.163 0.000 1.023 179 S CA 1.189 59.322 58.200 -0.112 0.000 1.114 179 S CB -1.166 61.984 63.200 -0.084 0.000 0.907 179 S HN 1.045 nan 8.310 nan 0.000 0.470 180 D N -1.346 118.927 120.400 -0.212 0.000 3.041 180 D HA -0.195 4.446 4.640 0.003 0.000 0.220 180 D C -0.182 175.891 176.300 -0.378 0.000 1.157 180 D CA 1.345 55.156 54.000 -0.314 0.000 0.876 180 D CB -1.071 39.541 40.800 -0.314 0.000 1.107 180 D HN 0.564 nan 8.370 nan 0.000 0.422 181 L N 0.069 121.111 121.223 -0.302 0.000 2.422 181 L HA 0.416 4.757 4.340 0.003 0.000 0.264 181 L C -0.258 176.415 176.870 -0.328 0.000 0.984 181 L CA -1.005 53.695 54.840 -0.233 0.000 0.819 181 L CB 1.560 43.547 42.059 -0.121 0.000 1.330 181 L HN -0.199 nan 8.230 nan 0.000 0.410 182 Y N 0.662 120.783 120.300 -0.298 0.000 2.299 182 Y HA 0.464 5.016 4.550 0.003 0.000 0.326 182 Y C 0.457 176.055 175.900 -0.502 0.000 1.164 182 Y CA -0.119 57.663 58.100 -0.531 0.000 1.234 182 Y CB 1.724 39.543 38.460 -1.068 0.000 1.219 182 Y HN 0.367 nan 8.280 nan 0.000 0.497 183 T N 4.890 119.433 114.554 -0.019 0.000 2.916 183 T HA 0.649 5.001 4.350 0.003 0.000 0.298 183 T C -1.446 173.369 174.700 0.192 0.000 1.031 183 T CA -0.686 61.479 62.100 0.109 0.000 0.993 183 T CB 1.060 69.975 68.868 0.077 0.000 1.045 183 T HN 0.483 nan 8.240 nan 0.000 0.454 184 L N 0.556 121.937 121.223 0.265 0.000 2.479 184 L HA 1.035 5.377 4.340 0.003 0.000 0.255 184 L C -0.608 176.392 176.870 0.216 0.000 1.026 184 L CA -0.862 54.125 54.840 0.244 0.000 0.842 184 L CB 1.777 44.009 42.059 0.287 0.000 1.444 184 L HN 0.640 nan 8.230 nan 0.000 0.409 185 S N -0.303 115.549 115.700 0.253 0.000 2.595 185 S HA 0.907 5.379 4.470 0.003 0.000 0.281 185 S C -0.720 174.146 174.600 0.443 0.000 1.117 185 S CA -0.434 57.929 58.200 0.271 0.000 0.873 185 S CB 1.495 64.792 63.200 0.161 0.000 1.108 185 S HN 1.137 nan 8.310 nan 0.000 0.477 186 S N 0.791 116.742 115.700 0.418 0.000 2.571 186 S HA 0.762 5.234 4.470 0.003 0.000 0.284 186 S C -0.812 174.105 174.600 0.527 0.000 1.128 186 S CA -0.429 58.062 58.200 0.484 0.000 0.970 186 S CB 1.153 64.621 63.200 0.447 0.000 1.039 186 S HN 1.351 nan 8.310 nan 0.000 0.485 187 S N 2.728 118.649 115.700 0.367 0.000 2.568 187 S HA 0.873 5.345 4.470 0.003 0.000 0.302 187 S C -0.928 173.508 174.600 -0.273 0.000 1.082 187 S CA -0.750 57.516 58.200 0.109 0.000 1.009 187 S CB 1.642 64.968 63.200 0.210 0.000 1.069 187 S HN 1.047 nan 8.310 nan 0.000 0.500 188 V N 1.484 121.025 119.914 -0.621 0.000 2.686 188 V HA 0.696 4.818 4.120 0.003 0.000 0.306 188 V C -1.126 174.672 176.094 -0.493 0.000 1.065 188 V CA -0.124 61.706 62.300 -0.783 0.000 0.894 188 V CB 2.209 33.143 31.823 -1.482 0.000 1.004 188 V HN 1.132 nan 8.190 nan 0.000 0.424 189 T N 6.388 120.738 114.554 -0.339 0.000 2.786 189 T HA 0.683 5.035 4.350 0.003 0.000 0.283 189 T C -0.491 174.104 174.700 -0.176 0.000 0.992 189 T CA -0.277 61.697 62.100 -0.208 0.000 0.954 189 T CB 1.213 70.011 68.868 -0.116 0.000 0.934 189 T HN 1.078 nan 8.240 nan 0.000 0.440 190 V N 1.809 121.643 119.914 -0.133 0.000 3.102 190 V HA 0.809 4.930 4.120 0.003 0.000 0.312 190 V C -3.104 172.981 176.094 -0.014 0.000 1.135 190 V CA -3.461 58.796 62.300 -0.073 0.000 1.022 190 V CB 1.719 33.507 31.823 -0.058 0.000 1.056 190 V HN 0.434 nan 8.190 nan 0.000 0.436 191 P HA 0.168 nan 4.420 nan 0.000 0.268 191 P C 0.995 178.332 177.300 0.061 0.000 1.205 191 P CA 0.481 63.596 63.100 0.025 0.000 0.771 191 P CB 0.813 32.525 31.700 0.020 0.000 0.858 192 S N 0.665 116.403 115.700 0.064 0.000 2.465 192 S HA -0.157 4.315 4.470 0.003 0.000 0.241 192 S C 1.501 176.148 174.600 0.078 0.000 1.000 192 S CA 1.426 59.681 58.200 0.093 0.000 0.964 192 S CB -1.214 62.028 63.200 0.070 0.000 0.763 192 S HN 0.509 nan 8.310 nan 0.000 0.512 193 S N -0.076 115.657 115.700 0.054 0.000 2.603 193 S HA 0.096 4.568 4.470 0.003 0.000 0.220 193 S C 1.337 175.966 174.600 0.047 0.000 0.967 193 S CA 0.478 58.700 58.200 0.036 0.000 0.920 193 S CB -0.482 62.732 63.200 0.023 0.000 0.773 193 S HN 0.515 nan 8.310 nan 0.000 0.529 194 T N 0.075 114.679 114.554 0.083 0.000 3.039 194 T HA 0.213 4.565 4.350 0.003 0.000 0.250 194 T C -0.344 174.467 174.700 0.184 0.000 1.052 194 T CA 0.172 62.336 62.100 0.106 0.000 1.125 194 T CB 0.014 68.939 68.868 0.095 0.000 0.908 194 T HN 0.669 nan 8.240 nan 0.000 0.473 195 W N 1.543 122.841 121.300 -0.004 0.000 3.022 195 W HA 0.455 5.114 4.660 -0.002 0.000 0.335 195 W C -2.734 173.788 176.519 0.006 0.000 1.133 195 W CA -2.165 55.183 57.345 0.005 0.000 1.219 195 W CB 1.632 31.093 29.460 0.002 0.000 1.409 195 W HN -0.179 nan 8.180 nan 0.000 0.507 196 P HA -0.090 nan 4.420 nan 0.000 0.242 196 P C 1.567 178.590 177.300 -0.462 0.000 1.197 196 P CA 1.472 63.804 63.100 -1.278 0.000 0.765 196 P CB 0.181 31.130 31.700 -1.252 0.000 0.936 197 S N -1.253 114.313 115.700 -0.225 0.000 2.380 197 S HA -0.167 4.305 4.470 0.003 0.000 0.229 197 S C 0.958 175.530 174.600 -0.047 0.000 1.043 197 S CA 1.156 59.295 58.200 -0.103 0.000 1.038 197 S CB -0.618 62.556 63.200 -0.043 0.000 0.872 197 S HN 0.110 nan 8.310 nan 0.000 0.456 198 E N 0.790 121.000 120.200 0.015 0.000 2.263 198 E HA 0.458 4.810 4.350 0.003 0.000 0.264 198 E C -0.851 175.844 176.600 0.158 0.000 0.923 198 E CA -0.538 55.906 56.400 0.074 0.000 0.802 198 E CB 1.432 31.187 29.700 0.091 0.000 1.228 198 E HN 0.142 nan 8.360 nan 0.000 0.417 199 T N 0.834 115.478 114.554 0.151 0.000 2.851 199 T HA 0.304 4.656 4.350 0.003 0.000 0.298 199 T C -0.095 174.756 174.700 0.252 0.000 0.977 199 T CA -0.263 61.962 62.100 0.207 0.000 1.126 199 T CB 0.411 69.361 68.868 0.136 0.000 0.916 199 T HN 0.077 nan 8.240 nan 0.000 0.529 200 V N 4.147 124.258 119.914 0.328 0.000 2.483 200 V HA 0.508 4.630 4.120 0.003 0.000 0.297 200 V C 0.019 176.280 176.094 0.278 0.000 1.027 200 V CA -0.689 61.773 62.300 0.271 0.000 0.855 200 V CB 2.017 33.924 31.823 0.140 0.000 0.995 200 V HN 0.984 nan 8.190 nan 0.000 0.424 201 T N 3.412 118.121 114.554 0.257 0.000 2.893 201 T HA 0.422 4.774 4.350 0.003 0.000 0.293 201 T C -0.321 174.341 174.700 -0.063 0.000 1.027 201 T CA -0.470 61.700 62.100 0.118 0.000 0.988 201 T CB 1.471 70.370 68.868 0.051 0.000 1.043 201 T HN 0.928 nan 8.240 nan 0.000 0.461 202 c N 2.491 120.839 118.600 -0.420 0.000 2.319 202 c HA 0.739 5.311 4.570 0.003 0.000 0.335 202 c C -0.099 173.688 174.090 -0.504 0.000 1.274 202 c CA -1.217 54.525 56.329 -0.978 0.000 1.806 202 c CB -1.082 40.528 42.510 -1.501 0.000 2.329 202 c HN 0.875 nan 8.230 nan 0.000 0.524 203 N N 2.016 120.452 118.700 -0.440 0.000 2.457 203 N HA 0.574 5.316 4.740 0.003 0.000 0.250 203 N C -0.925 174.429 175.510 -0.261 0.000 0.982 203 N CA -0.411 52.484 53.050 -0.258 0.000 0.941 203 N CB 1.655 40.041 38.487 -0.168 0.000 1.120 203 N HN 0.651 nan 8.380 nan 0.000 0.505 204 V N 1.082 120.864 119.914 -0.220 0.000 2.459 204 V HA 0.844 4.966 4.120 0.003 0.000 0.295 204 V C -0.193 175.814 176.094 -0.145 0.000 1.029 204 V CA -0.821 61.359 62.300 -0.199 0.000 0.874 204 V CB 1.349 33.044 31.823 -0.213 0.000 0.985 204 V HN 0.758 nan 8.190 nan 0.000 0.438 205 A N 2.909 125.651 122.820 -0.130 0.000 2.371 205 A HA 0.720 5.042 4.320 0.003 0.000 0.311 205 A C -0.778 176.768 177.584 -0.064 0.000 1.068 205 A CA -0.501 51.483 52.037 -0.088 0.000 0.744 205 A CB 1.094 20.045 19.000 -0.082 0.000 1.239 205 A HN 0.990 nan 8.150 nan 0.000 0.435 206 H N 4.174 123.149 119.070 -0.159 0.000 2.716 206 H HA 0.277 4.835 4.556 0.004 0.000 0.260 206 H C -2.322 172.947 175.328 -0.100 0.000 1.280 206 H CA -1.812 54.134 56.048 -0.171 0.000 1.506 206 H CB 1.549 31.199 29.762 -0.186 0.000 1.514 206 H HN 0.367 nan 8.280 nan 0.000 0.502 207 P HA -0.215 nan 4.420 nan 0.000 0.216 207 P C 1.495 178.611 177.300 -0.308 0.000 1.157 207 P CA 2.269 65.229 63.100 -0.233 0.000 0.880 207 P CB 0.163 31.758 31.700 -0.175 0.000 0.791 208 A N -0.305 122.201 122.820 -0.523 0.000 1.986 208 A HA -0.210 4.111 4.320 0.003 0.000 0.220 208 A C 2.039 179.481 177.584 -0.236 0.000 1.171 208 A CA 2.467 54.269 52.037 -0.391 0.000 0.640 208 A CB -1.369 17.375 19.000 -0.427 0.000 0.811 208 A HN 0.389 nan 8.150 nan 0.000 0.451 209 S N -2.444 113.108 115.700 -0.247 0.000 2.663 209 S HA 0.345 4.817 4.470 0.003 0.000 0.243 209 S C 0.429 175.030 174.600 0.002 0.000 1.009 209 S CA 0.664 58.872 58.200 0.014 0.000 0.988 209 S CB -0.280 63.062 63.200 0.236 0.000 0.896 209 S HN 0.728 nan 8.310 nan 0.000 0.502 210 S N 1.233 116.898 115.700 -0.059 0.000 3.549 210 S HA -0.138 4.334 4.470 0.003 0.000 0.366 210 S C 0.152 174.745 174.600 -0.012 0.000 1.012 210 S CA 1.067 59.243 58.200 -0.039 0.000 1.141 210 S CB -2.189 60.996 63.200 -0.025 0.000 0.910 210 S HN 0.791 nan 8.310 nan 0.000 0.471 211 T N 2.187 116.745 114.554 0.006 0.000 2.829 211 T HA 0.492 4.844 4.350 0.003 0.000 0.282 211 T C 0.081 174.772 174.700 -0.016 0.000 0.990 211 T CA -0.457 61.652 62.100 0.014 0.000 1.028 211 T CB 1.303 70.204 68.868 0.055 0.000 0.951 211 T HN 0.181 nan 8.240 nan 0.000 0.460 212 K N 2.261 122.643 120.400 -0.030 0.000 2.507 212 K HA 0.642 4.964 4.320 0.003 0.000 0.252 212 K C -1.471 175.095 176.600 -0.056 0.000 0.943 212 K CA -0.693 55.565 56.287 -0.048 0.000 0.808 212 K CB 2.211 34.686 32.500 -0.041 0.000 1.142 212 K HN 0.296 nan 8.250 nan 0.000 0.426 213 V N 2.676 122.542 119.914 -0.080 0.000 2.588 213 V HA 0.288 4.410 4.120 0.003 0.000 0.304 213 V C -1.016 175.015 176.094 -0.105 0.000 1.042 213 V CA -0.867 61.379 62.300 -0.089 0.000 0.877 213 V CB 1.986 33.742 31.823 -0.112 0.000 0.996 213 V HN 0.703 nan 8.190 nan 0.000 0.425 214 D N 3.752 124.103 120.400 -0.082 0.000 2.438 214 D HA 0.269 4.911 4.640 0.003 0.000 0.257 214 D C -0.368 175.895 176.300 -0.063 0.000 1.148 214 D CA -0.548 53.402 54.000 -0.082 0.000 0.902 214 D CB 1.898 42.668 40.800 -0.050 0.000 1.062 214 D HN 0.349 nan 8.370 nan 0.000 0.518 215 K N 2.021 122.366 120.400 -0.092 0.000 2.268 215 K HA 0.160 4.482 4.320 0.003 0.000 0.276 215 K C -0.179 176.420 176.600 -0.003 0.000 1.080 215 K CA -0.601 55.658 56.287 -0.046 0.000 0.910 215 K CB 0.683 33.144 32.500 -0.065 0.000 1.163 215 K HN 0.019 nan 8.250 nan 0.000 0.465 216 K N 4.911 125.341 120.400 0.050 0.000 2.350 216 K HA 0.163 4.485 4.320 0.003 0.000 0.279 216 K C -0.369 176.327 176.600 0.159 0.000 1.027 216 K CA -0.495 55.859 56.287 0.111 0.000 0.969 216 K CB 0.508 33.075 32.500 0.111 0.000 0.954 216 K HN 0.533 nan 8.250 nan 0.000 0.474 217 I N 5.914 126.622 120.570 0.229 0.000 2.282 217 I HA 0.090 4.262 4.170 0.003 0.000 0.290 217 I C -0.005 176.403 176.117 0.486 0.000 1.090 217 I CA -0.327 61.128 61.300 0.259 0.000 1.231 217 I CB 0.401 38.451 38.000 0.083 0.000 1.434 217 I HN 0.335 nan 8.210 nan 0.000 0.487 218 V N 9.425 129.561 119.914 0.370 0.000 2.532 218 V HA 0.561 4.683 4.120 0.003 0.000 0.295 218 V C -1.835 174.481 176.094 0.369 0.000 1.041 218 V CA -1.486 61.017 62.300 0.337 0.000 0.926 218 V CB 1.779 33.708 31.823 0.177 0.000 0.992 218 V HN 0.556 nan 8.190 nan 0.000 0.457 219 P HA 0.000 nan 4.420 nan 0.000 0.216 219 P CA 0.000 63.224 63.100 0.206 0.000 0.800 219 P CB 0.000 31.664 31.700 -0.060 0.000 0.726