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 2cw0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N -0.613 120.607 121.223 -0.004 0.000 2.666 2 L HA 0.389 4.732 4.340 0.004 0.000 0.184 2 L C -0.165 176.702 176.870 -0.004 0.000 1.092 2 L CA 0.126 54.964 54.840 -0.004 0.000 0.857 2 L CB 0.406 42.462 42.059 -0.003 0.000 1.281 2 L HN 0.658 nan 8.230 nan 0.000 0.489 3 D N -1.545 118.852 120.400 -0.006 0.000 2.531 3 D HA 0.455 5.098 4.640 0.004 0.000 0.244 3 D C 0.113 176.407 176.300 -0.010 0.000 1.090 3 D CA -0.150 53.846 54.000 -0.007 0.000 0.989 3 D CB 2.053 42.850 40.800 -0.006 0.000 1.433 3 D HN -0.055 nan 8.370 nan 0.000 0.492 4 S N -0.301 115.392 115.700 -0.012 0.000 1.832 4 S HA -0.235 4.237 4.470 0.004 0.000 0.231 4 S C 1.327 175.914 174.600 -0.022 0.000 0.901 4 S CA 1.588 59.778 58.200 -0.017 0.000 1.687 4 S CB -0.859 62.331 63.200 -0.017 0.000 1.858 4 S HN 0.547 nan 8.310 nan 0.000 0.523 5 K N 0.658 121.046 120.400 -0.019 0.000 2.305 5 K HA 0.311 4.633 4.320 0.004 0.000 0.199 5 K C 1.547 178.138 176.600 -0.015 0.000 1.047 5 K CA 0.610 56.884 56.287 -0.021 0.000 0.976 5 K CB -0.217 32.272 32.500 -0.019 0.000 0.765 5 K HN 0.463 nan 8.250 nan 0.000 0.474 6 L N 0.621 121.838 121.223 -0.011 0.000 2.607 6 L HA 0.127 4.470 4.340 0.004 0.000 0.228 6 L C 1.467 178.335 176.870 -0.004 0.000 1.123 6 L CA 0.833 55.669 54.840 -0.005 0.000 0.890 6 L CB 0.099 42.156 42.059 -0.004 0.000 1.103 6 L HN -0.121 nan 8.230 nan 0.000 0.468 7 K N -0.428 119.967 120.400 -0.008 0.000 2.358 7 K HA 0.349 4.671 4.320 0.004 0.000 0.200 7 K C 0.595 177.188 176.600 -0.011 0.000 1.030 7 K CA 0.146 56.429 56.287 -0.008 0.000 1.097 7 K CB 0.359 32.852 32.500 -0.011 0.000 0.862 7 K HN 0.222 nan 8.250 nan 0.000 0.534 8 A N 3.006 125.818 122.820 -0.014 0.000 2.548 8 A HA 0.178 4.501 4.320 0.004 0.000 0.247 8 A C -2.169 175.414 177.584 -0.000 0.000 1.067 8 A CA -0.908 51.117 52.037 -0.021 0.000 0.757 8 A CB -0.493 18.493 19.000 -0.024 0.000 0.996 8 A HN 0.205 nan 8.150 nan 0.000 0.504 9 P HA -0.074 nan 4.420 nan 0.000 0.262 9 P C -0.496 176.851 177.300 0.078 0.000 1.126 9 P CA 0.558 63.681 63.100 0.039 0.000 0.755 9 P CB 0.108 31.831 31.700 0.038 0.000 0.716 10 V N 6.124 126.086 119.914 0.081 0.000 2.322 10 V HA 0.092 4.214 4.120 0.004 0.000 0.258 10 V C 0.342 176.518 176.094 0.136 0.000 1.074 10 V CA -0.275 62.077 62.300 0.086 0.000 0.909 10 V CB -0.791 31.056 31.823 0.040 0.000 1.090 10 V HN 0.388 nan 8.190 nan 0.000 0.486 11 F N 5.715 125.672 119.950 0.012 0.000 2.533 11 F HA 0.408 4.937 4.527 0.004 0.000 0.378 11 F C 0.858 176.663 175.800 0.008 0.000 1.070 11 F CA -0.089 57.928 58.000 0.028 0.000 1.172 11 F CB 0.507 39.532 39.000 0.042 0.000 1.085 11 F HN 0.561 nan 8.300 nan 0.000 0.552 12 T N 3.984 118.253 114.554 -0.476 0.000 2.893 12 T HA 0.818 5.170 4.350 0.004 0.000 0.291 12 T C -0.827 173.461 174.700 -0.687 0.000 1.028 12 T CA -0.769 61.066 62.100 -0.442 0.000 0.995 12 T CB 1.482 70.211 68.868 -0.232 0.000 1.051 12 T HN 0.325 nan 8.240 nan 0.000 0.470 13 V N 1.841 121.394 119.914 -0.602 0.000 3.158 13 V HA 0.778 4.900 4.120 0.004 0.000 0.315 13 V C -0.204 175.580 176.094 -0.516 0.000 1.148 13 V CA -1.383 60.456 62.300 -0.768 0.000 1.042 13 V CB 2.063 33.466 31.823 -0.701 0.000 1.101 13 V HN 0.968 nan 8.190 nan 0.000 0.448 14 R N 0.516 120.683 120.500 -0.556 0.000 2.772 14 R HA 0.516 4.858 4.340 0.004 0.000 0.288 14 R C -1.333 174.830 176.300 -0.229 0.000 1.365 14 R CA -0.198 55.719 56.100 -0.304 0.000 1.023 14 R CB 1.759 31.929 30.300 -0.217 0.000 1.261 14 R HN 0.797 nan 8.270 nan 0.000 0.422 15 T N 1.196 115.660 114.554 -0.149 0.000 2.971 15 T HA 0.241 4.593 4.350 0.004 0.000 0.304 15 T C -1.546 173.138 174.700 -0.028 0.000 1.038 15 T CA -0.521 61.538 62.100 -0.068 0.000 1.007 15 T CB 1.775 70.602 68.868 -0.068 0.000 1.055 15 T HN 0.501 nan 8.240 nan 0.000 0.451 16 Q N 3.814 123.617 119.800 0.005 0.000 2.327 16 Q HA 0.555 4.898 4.340 0.004 0.000 0.270 16 Q C 0.498 176.508 176.000 0.017 0.000 1.022 16 Q CA 0.223 56.025 55.803 -0.002 0.000 0.773 16 Q CB 0.981 29.709 28.738 -0.016 0.000 1.251 16 Q HN 1.276 nan 8.270 nan 0.000 0.457 17 G N 3.883 112.691 108.800 0.015 0.000 2.539 17 G HA2 -0.328 3.634 3.960 0.004 0.000 0.256 17 G HA3 -0.328 3.634 3.960 0.004 0.000 0.256 17 G C 0.003 174.926 174.900 0.038 0.000 1.233 17 G CA 0.145 45.261 45.100 0.026 0.000 0.936 17 G HN 0.784 nan 8.290 nan 0.000 0.571 18 R N -0.292 120.239 120.500 0.051 0.000 2.531 18 R HA 0.399 4.742 4.340 0.004 0.000 0.316 18 R C 1.378 177.726 176.300 0.080 0.000 0.955 18 R CA 0.418 56.555 56.100 0.061 0.000 1.120 18 R CB 0.670 31.004 30.300 0.056 0.000 1.361 18 R HN 0.398 nan 8.270 nan 0.000 0.534 19 E N 0.610 120.864 120.200 0.089 0.000 2.285 19 E HA 0.045 4.397 4.350 0.004 0.000 0.194 19 E C -0.712 175.985 176.600 0.163 0.000 0.997 19 E CA 0.885 57.360 56.400 0.125 0.000 0.845 19 E CB 0.215 29.982 29.700 0.112 0.000 0.782 19 E HN 0.266 nan 8.360 nan 0.000 0.491 20 Y N -1.925 118.337 120.300 -0.062 0.000 2.670 20 Y HA 0.570 5.122 4.550 0.004 0.000 0.334 20 Y C -0.925 174.908 175.900 -0.112 0.000 1.185 20 Y CA -0.321 57.670 58.100 -0.181 0.000 1.053 20 Y CB 1.746 39.981 38.460 -0.374 0.000 1.298 20 Y HN -0.161 nan 8.280 nan 0.000 0.459 21 G N 2.578 110.792 108.800 -0.977 0.000 2.503 21 G HA2 0.437 4.400 3.960 0.004 0.000 0.305 21 G HA3 0.437 4.400 3.960 0.004 0.000 0.305 21 G C -2.293 172.312 174.900 -0.491 0.000 1.575 21 G CA -0.972 43.839 45.100 -0.481 0.000 0.890 21 G HN 0.554 nan 8.290 nan 0.000 0.612 22 E N 0.121 120.078 120.200 -0.404 0.000 2.207 22 E HA 0.651 5.004 4.350 0.004 0.000 0.270 22 E C -1.216 175.202 176.600 -0.303 0.000 0.927 22 E CA -0.790 55.526 56.400 -0.139 0.000 0.799 22 E CB 2.265 31.926 29.700 -0.066 0.000 1.172 22 E HN 0.341 nan 8.360 nan 0.000 0.404 23 F N 1.444 121.335 119.950 -0.099 0.000 2.769 23 F HA 0.206 4.735 4.527 0.004 0.000 0.358 23 F C -0.207 175.566 175.800 -0.044 0.000 1.285 23 F CA -0.945 56.978 58.000 -0.128 0.000 1.199 23 F CB 0.767 39.774 39.000 0.012 0.000 1.558 23 F HN 0.164 nan 8.300 nan 0.000 0.583 24 V N 2.434 122.354 119.914 0.011 0.000 3.484 24 V HA 0.084 4.206 4.120 0.004 0.000 0.304 24 V C 0.254 176.424 176.094 0.126 0.000 1.116 24 V CA -0.106 62.231 62.300 0.062 0.000 1.187 24 V CB 1.542 33.366 31.823 0.001 0.000 1.062 24 V HN 0.642 nan 8.190 nan 0.000 0.489 25 L N 2.202 123.516 121.223 0.150 0.000 2.378 25 L HA 0.299 4.642 4.340 0.004 0.000 0.256 25 L C -0.460 176.484 176.870 0.123 0.000 1.316 25 L CA -0.132 54.827 54.840 0.197 0.000 0.835 25 L CB 0.300 42.539 42.059 0.300 0.000 0.987 25 L HN 0.905 nan 8.230 nan 0.000 0.534 26 E N 1.379 121.630 120.200 0.085 0.000 2.299 26 E HA 0.728 5.081 4.350 0.004 0.000 0.260 26 E C -3.014 173.608 176.600 0.037 0.000 0.944 26 E CA -2.150 54.285 56.400 0.057 0.000 0.815 26 E CB 1.854 31.585 29.700 0.051 0.000 1.252 26 E HN 0.101 nan 8.360 nan 0.000 0.418 27 P HA 0.480 nan 4.420 nan 0.000 0.293 27 P C -0.801 176.501 177.300 0.004 0.000 1.304 27 P CA -0.568 62.544 63.100 0.019 0.000 0.767 27 P CB 0.641 32.347 31.700 0.010 0.000 1.247 28 L N -0.431 120.798 121.223 0.010 0.000 2.505 28 L HA 0.286 4.628 4.340 0.004 0.000 0.259 28 L C -0.351 176.528 176.870 0.014 0.000 0.952 28 L CA -0.966 53.866 54.840 -0.014 0.000 0.840 28 L CB 2.152 44.241 42.059 0.049 0.000 1.358 28 L HN 0.204 nan 8.230 nan 0.000 0.409 29 E N 2.191 122.373 120.200 -0.029 0.000 2.384 29 E HA 0.033 4.386 4.350 0.004 0.000 0.266 29 E C -0.119 176.577 176.600 0.159 0.000 1.012 29 E CA -0.071 56.358 56.400 0.048 0.000 0.901 29 E CB 0.664 30.377 29.700 0.022 0.000 0.967 29 E HN 0.338 nan 8.360 nan 0.000 0.435 30 R N 1.385 121.954 120.500 0.115 0.000 3.150 30 R HA -0.152 4.191 4.340 0.004 0.000 0.279 30 R C 0.595 176.977 176.300 0.136 0.000 0.742 30 R CA 1.303 57.469 56.100 0.110 0.000 1.080 30 R CB -0.736 29.609 30.300 0.076 0.000 0.918 30 R HN 0.767 nan 8.270 nan 0.000 0.386 31 G N 3.817 112.692 108.800 0.125 0.000 2.368 31 G HA2 -0.288 3.674 3.960 0.004 0.000 0.290 31 G HA3 -0.288 3.674 3.960 0.004 0.000 0.290 31 G C -0.131 174.817 174.900 0.080 0.000 1.098 31 G CA 0.020 45.174 45.100 0.089 0.000 1.073 31 G HN 0.673 nan 8.290 nan 0.000 0.511 32 F N -0.291 119.672 119.950 0.021 0.000 2.699 32 F HA 0.307 4.838 4.527 0.006 0.000 0.295 32 F C 2.440 178.241 175.800 0.001 0.000 1.052 32 F CA 1.194 59.195 58.000 0.002 0.000 1.239 32 F CB 0.077 39.077 39.000 0.001 0.000 1.018 32 F HN 0.298 nan 8.300 nan 0.000 0.627 33 G N 0.279 109.206 108.800 0.212 0.000 2.475 33 G HA2 -0.235 3.728 3.960 0.004 0.000 0.220 33 G HA3 -0.235 3.728 3.960 0.004 0.000 0.220 33 G C 1.579 176.515 174.900 0.060 0.000 1.125 33 G CA 1.629 46.832 45.100 0.172 0.000 0.755 33 G HN 0.255 nan 8.290 nan 0.000 0.565 34 V N 0.765 120.703 119.914 0.040 0.000 2.255 34 V HA -0.109 4.014 4.120 0.004 0.000 0.243 34 V C 2.851 178.817 176.094 -0.214 0.000 1.038 34 V CA 2.103 64.374 62.300 -0.048 0.000 1.008 34 V CB -1.126 30.709 31.823 0.021 0.000 0.645 34 V HN 0.339 nan 8.190 nan 0.000 0.449 35 T N 0.248 114.650 114.554 -0.253 0.000 3.202 35 T HA 0.037 4.390 4.350 0.004 0.000 0.267 35 T C 1.215 175.735 174.700 -0.300 0.000 1.183 35 T CA 1.098 62.970 62.100 -0.380 0.000 1.055 35 T CB -0.258 68.153 68.868 -0.761 0.000 0.898 35 T HN 0.304 nan 8.240 nan 0.000 0.555 36 L N -1.717 119.381 121.223 -0.209 0.000 3.122 36 L HA 0.281 4.624 4.340 0.004 0.000 0.296 36 L C 2.543 179.271 176.870 -0.237 0.000 1.040 36 L CA 0.290 55.053 54.840 -0.128 0.000 1.164 36 L CB -0.351 41.744 42.059 0.061 0.000 1.990 36 L HN 0.249 nan 8.230 nan 0.000 0.579 37 G N 0.392 108.943 108.800 -0.416 0.000 2.432 37 G HA2 -0.253 3.710 3.960 0.004 0.000 0.219 37 G HA3 -0.253 3.710 3.960 0.004 0.000 0.219 37 G C 1.154 175.465 174.900 -0.982 0.000 1.135 37 G CA 0.923 45.553 45.100 -0.783 0.000 0.767 37 G HN 0.266 nan 8.290 nan 0.000 0.550 38 N N 1.144 119.355 118.700 -0.816 0.000 2.178 38 N HA -0.006 4.737 4.740 0.004 0.000 0.189 38 N C -0.339 175.032 175.510 -0.232 0.000 1.048 38 N CA 0.712 53.480 53.050 -0.470 0.000 0.855 38 N CB -0.640 37.657 38.487 -0.317 0.000 1.028 38 N HN 0.028 nan 8.380 nan 0.000 0.441 39 P HA -0.174 nan 4.420 nan 0.000 0.219 39 P C 1.740 178.976 177.300 -0.106 0.000 1.161 39 P CA 1.386 64.411 63.100 -0.124 0.000 0.909 39 P CB -0.138 31.490 31.700 -0.120 0.000 0.793 40 L N -1.105 120.044 121.223 -0.123 0.000 1.944 40 L HA -0.235 4.107 4.340 0.004 0.000 0.218 40 L C 2.762 179.591 176.870 -0.068 0.000 1.075 40 L CA 1.931 56.715 54.840 -0.093 0.000 0.767 40 L CB -1.006 40.991 42.059 -0.103 0.000 0.890 40 L HN -0.094 nan 8.230 nan 0.000 0.434 41 R N 0.375 120.830 120.500 -0.074 0.000 2.228 41 R HA -0.247 4.095 4.340 0.004 0.000 0.259 41 R C 2.316 178.615 176.300 -0.002 0.000 1.183 41 R CA 1.799 57.896 56.100 -0.004 0.000 1.002 41 R CB -0.124 30.208 30.300 0.054 0.000 0.879 41 R HN 0.389 nan 8.270 nan 0.000 0.467 42 R N -0.144 120.340 120.500 -0.027 0.000 2.052 42 R HA 0.003 4.345 4.340 0.004 0.000 0.226 42 R C 2.418 178.712 176.300 -0.011 0.000 1.145 42 R CA 1.265 57.355 56.100 -0.016 0.000 0.952 42 R CB -0.304 29.978 30.300 -0.030 0.000 0.847 42 R HN 0.178 nan 8.270 nan 0.000 0.431 43 I N 1.565 122.123 120.570 -0.020 0.000 2.248 43 I HA -0.264 3.908 4.170 0.004 0.000 0.248 43 I C 2.405 178.525 176.117 0.004 0.000 1.107 43 I CA 1.499 62.795 61.300 -0.007 0.000 1.373 43 I CB -1.048 36.944 38.000 -0.012 0.000 1.055 43 I HN 0.206 nan 8.210 nan 0.000 0.418 44 L N -0.028 121.193 121.223 -0.004 0.000 2.083 44 L HA -0.184 4.159 4.340 0.004 0.000 0.209 44 L C 2.488 179.370 176.870 0.020 0.000 1.083 44 L CA 1.138 55.980 54.840 0.004 0.000 0.752 44 L CB -0.341 41.715 42.059 -0.004 0.000 0.899 44 L HN 0.187 nan 8.230 nan 0.000 0.433 45 L N -1.025 120.209 121.223 0.018 0.000 2.552 45 L HA -0.013 4.329 4.340 0.004 0.000 0.227 45 L C 0.115 177.002 176.870 0.028 0.000 1.146 45 L CA 0.227 55.079 54.840 0.019 0.000 0.858 45 L CB 0.009 42.075 42.059 0.010 0.000 0.969 45 L HN 0.323 nan 8.230 nan 0.000 0.451 46 S N -2.980 112.742 115.700 0.035 0.000 2.240 46 S HA 0.309 4.782 4.470 0.004 0.000 0.234 46 S C -0.049 174.585 174.600 0.056 0.000 0.850 46 S CA -0.381 57.850 58.200 0.053 0.000 1.015 46 S CB 0.869 64.100 63.200 0.051 0.000 1.268 46 S HN -0.087 nan 8.310 nan 0.000 0.384 47 S N 1.477 117.217 115.700 0.067 0.000 4.706 47 S HA 0.085 4.558 4.470 0.004 0.000 0.037 47 S C -0.751 173.885 174.600 0.061 0.000 0.861 47 S CA -0.250 57.991 58.200 0.068 0.000 0.899 47 S CB -0.909 62.327 63.200 0.060 0.000 0.329 47 S HN 0.788 nan 8.310 nan 0.000 0.804 48 I N 2.852 123.459 120.570 0.062 0.000 2.465 48 I HA 0.462 4.634 4.170 0.004 0.000 0.291 48 I C -2.609 173.545 176.117 0.063 0.000 1.014 48 I CA -2.413 58.918 61.300 0.052 0.000 1.093 48 I CB 2.207 40.233 38.000 0.044 0.000 1.267 48 I HN 0.001 nan 8.210 nan 0.000 0.431 49 P HA 0.328 nan 4.420 nan 0.000 0.280 49 P C -0.181 177.132 177.300 0.020 0.000 1.244 49 P CA -0.107 63.005 63.100 0.019 0.000 0.784 49 P CB 1.297 32.996 31.700 -0.001 0.000 0.913 50 G N 1.063 109.868 108.800 0.008 0.000 3.137 50 G HA2 0.777 4.740 3.960 0.004 0.000 0.196 50 G HA3 0.777 4.740 3.960 0.004 0.000 0.196 50 G C -1.438 173.425 174.900 -0.060 0.000 1.135 50 G CA -0.551 44.554 45.100 0.009 0.000 0.803 50 G HN 0.562 nan 8.290 nan 0.000 0.619 51 T N -2.658 111.887 114.554 -0.016 0.000 3.579 51 T HA 0.733 5.085 4.350 0.004 0.000 0.360 51 T C -0.703 174.017 174.700 0.033 0.000 1.285 51 T CA 0.185 62.234 62.100 -0.085 0.000 1.127 51 T CB 0.938 69.540 68.868 -0.444 0.000 1.244 51 T HN 1.968 nan 8.240 nan 0.000 0.476 52 A N 2.080 125.012 122.820 0.186 0.000 2.569 52 A HA 0.874 5.196 4.320 0.004 0.000 0.290 52 A C -0.326 177.336 177.584 0.131 0.000 1.136 52 A CA -1.012 51.108 52.037 0.140 0.000 0.710 52 A CB 1.310 20.398 19.000 0.146 0.000 1.303 52 A HN 1.202 nan 8.150 nan 0.000 0.413 53 V N 1.408 121.372 119.914 0.083 0.000 2.584 53 V HA 0.132 4.255 4.120 0.004 0.000 0.303 53 V C 1.102 177.261 176.094 0.108 0.000 1.035 53 V CA 1.365 63.714 62.300 0.082 0.000 1.172 53 V CB 0.258 32.127 31.823 0.077 0.000 0.896 53 V HN 1.034 nan 8.190 nan 0.000 0.486 54 T N 2.420 117.043 114.554 0.114 0.000 3.156 54 T HA 0.090 4.442 4.350 0.004 0.000 0.236 54 T C 0.691 175.512 174.700 0.202 0.000 0.978 54 T CA 0.680 62.862 62.100 0.136 0.000 1.240 54 T CB 0.486 69.396 68.868 0.070 0.000 0.951 54 T HN 0.617 nan 8.240 nan 0.000 0.420 55 S N 1.271 117.062 115.700 0.152 0.000 2.502 55 S HA 0.666 5.139 4.470 0.004 0.000 0.304 55 S C -0.879 173.793 174.600 0.120 0.000 1.097 55 S CA -0.607 57.680 58.200 0.144 0.000 1.045 55 S CB 1.041 64.322 63.200 0.135 0.000 1.019 55 S HN 0.103 nan 8.310 nan 0.000 0.481 56 V N 4.759 124.744 119.914 0.119 0.000 2.850 56 V HA 0.631 4.753 4.120 0.004 0.000 0.315 56 V C -1.088 175.117 176.094 0.185 0.000 1.064 56 V CA -0.685 61.690 62.300 0.126 0.000 0.979 56 V CB 1.728 33.600 31.823 0.083 0.000 1.039 56 V HN 0.875 nan 8.190 nan 0.000 0.452 57 Y N 3.302 123.628 120.300 0.042 0.000 2.457 57 Y HA 0.702 5.255 4.550 0.004 0.000 0.343 57 Y C -1.097 174.824 175.900 0.034 0.000 0.994 57 Y CA -1.392 56.729 58.100 0.034 0.000 1.031 57 Y CB 1.623 40.105 38.460 0.035 0.000 1.246 57 Y HN 0.396 nan 8.280 nan 0.000 0.449 58 I N 5.111 125.138 120.570 -0.905 0.000 2.498 58 I HA 0.226 4.399 4.170 0.004 0.000 0.290 58 I C 0.912 176.537 176.117 -0.820 0.000 1.032 58 I CA -0.797 60.125 61.300 -0.629 0.000 1.073 58 I CB 1.658 39.462 38.000 -0.325 0.000 1.251 58 I HN 0.780 nan 8.210 nan 0.000 0.426 59 E N 3.870 123.810 120.200 -0.433 0.000 2.103 59 E HA -0.261 4.092 4.350 0.004 0.000 0.229 59 E C 0.413 176.911 176.600 -0.170 0.000 1.061 59 E CA 2.209 58.475 56.400 -0.223 0.000 0.916 59 E CB 0.160 29.810 29.700 -0.083 0.000 0.806 59 E HN 0.538 nan 8.360 nan 0.000 0.489 60 D N -0.331 119.991 120.400 -0.131 0.000 2.738 60 D HA 0.166 4.809 4.640 0.004 0.000 0.246 60 D C -1.004 175.241 176.300 -0.092 0.000 1.270 60 D CA -0.080 53.875 54.000 -0.075 0.000 0.833 60 D CB 0.500 41.276 40.800 -0.042 0.000 1.040 60 D HN -0.070 nan 8.370 nan 0.000 0.487 61 V N 1.103 120.928 119.914 -0.148 0.000 2.581 61 V HA 0.259 4.381 4.120 0.004 0.000 0.303 61 V C 0.917 176.969 176.094 -0.070 0.000 1.041 61 V CA -0.544 61.673 62.300 -0.140 0.000 0.907 61 V CB 2.127 33.837 31.823 -0.189 0.000 0.994 61 V HN -0.072 nan 8.190 nan 0.000 0.442 62 L N 3.023 124.219 121.223 -0.045 0.000 2.471 62 L HA 0.326 4.668 4.340 0.004 0.000 0.186 62 L C 0.942 177.883 176.870 0.119 0.000 1.191 62 L CA 0.639 55.529 54.840 0.084 0.000 0.835 62 L CB -0.777 41.399 42.059 0.195 0.000 1.092 62 L HN 0.799 nan 8.230 nan 0.000 0.495 63 H N -0.517 118.594 119.070 0.069 0.000 2.525 63 H HA 0.288 4.847 4.556 0.004 0.000 0.340 63 H C 0.096 175.442 175.328 0.029 0.000 1.168 63 H CA -0.663 55.444 56.048 0.099 0.000 1.247 63 H CB 1.187 31.077 29.762 0.213 0.000 1.568 63 H HN 0.270 nan 8.280 nan 0.000 0.536 64 E N 0.927 121.119 120.200 -0.013 0.000 2.510 64 E HA -0.090 4.262 4.350 0.004 0.000 0.202 64 E C -0.226 176.056 176.600 -0.530 0.000 1.072 64 E CA 0.433 56.641 56.400 -0.322 0.000 0.883 64 E CB -0.073 29.360 29.700 -0.444 0.000 0.818 64 E HN 0.512 nan 8.360 nan 0.000 0.548 65 F N -0.434 119.558 119.950 0.071 0.000 2.668 65 F HA 0.272 4.802 4.527 0.004 0.000 0.301 65 F C 0.827 176.599 175.800 -0.048 0.000 1.106 65 F CA -0.452 57.613 58.000 0.108 0.000 1.289 65 F CB 0.625 39.788 39.000 0.272 0.000 1.006 65 F HN -0.206 nan 8.300 nan 0.000 0.535 66 S N -0.250 115.295 115.700 -0.257 0.000 2.713 66 S HA 0.449 4.921 4.470 0.004 0.000 0.277 66 S C 0.269 174.803 174.600 -0.110 0.000 1.168 66 S CA -0.369 57.680 58.200 -0.252 0.000 0.994 66 S CB 1.368 64.293 63.200 -0.458 0.000 1.054 66 S HN 0.136 nan 8.310 nan 0.000 0.555 67 T N 1.603 116.113 114.554 -0.074 0.000 2.963 67 T HA 0.431 4.784 4.350 0.004 0.000 0.328 67 T C -0.627 174.044 174.700 -0.049 0.000 1.048 67 T CA -0.634 61.437 62.100 -0.048 0.000 1.033 67 T CB -0.573 68.286 68.868 -0.016 0.000 1.010 67 T HN 0.328 nan 8.240 nan 0.000 0.469 68 I N 7.165 127.698 120.570 -0.061 0.000 2.742 68 I HA 0.175 4.347 4.170 0.004 0.000 0.287 68 I C -1.988 174.108 176.117 -0.034 0.000 1.186 68 I CA -1.151 60.117 61.300 -0.053 0.000 1.417 68 I CB 0.139 38.104 38.000 -0.058 0.000 1.377 68 I HN 0.433 nan 8.210 nan 0.000 0.556 69 P HA 0.218 nan 4.420 nan 0.000 0.276 69 P C 0.818 178.109 177.300 -0.015 0.000 1.264 69 P CA 0.397 63.487 63.100 -0.016 0.000 0.769 69 P CB 0.901 32.594 31.700 -0.011 0.000 0.840 70 G N 1.843 110.636 108.800 -0.012 0.000 2.428 70 G HA2 -0.157 3.805 3.960 0.004 0.000 0.199 70 G HA3 -0.157 3.805 3.960 0.004 0.000 0.199 70 G C -0.151 174.742 174.900 -0.011 0.000 1.005 70 G CA -0.392 44.702 45.100 -0.010 0.000 0.671 70 G HN 0.462 nan 8.290 nan 0.000 0.485 71 V N 2.583 122.488 119.914 -0.016 0.000 2.439 71 V HA 0.442 4.565 4.120 0.004 0.000 0.282 71 V C 1.646 177.729 176.094 -0.018 0.000 1.039 71 V CA 0.299 62.588 62.300 -0.017 0.000 0.913 71 V CB 1.645 33.452 31.823 -0.027 0.000 0.983 71 V HN 0.422 nan 8.190 nan 0.000 0.460 72 K N 2.938 123.329 120.400 -0.015 0.000 2.063 72 K HA -0.108 4.215 4.320 0.004 0.000 0.208 72 K C 0.822 177.403 176.600 -0.032 0.000 1.048 72 K CA 1.170 57.445 56.287 -0.020 0.000 0.928 72 K CB 0.256 32.745 32.500 -0.019 0.000 0.713 72 K HN 0.799 nan 8.250 nan 0.000 0.442 73 E N 1.676 121.850 120.200 -0.044 0.000 2.397 73 E HA 0.063 4.415 4.350 0.004 0.000 0.254 73 E C -0.437 176.138 176.600 -0.042 0.000 1.231 73 E CA -0.088 56.281 56.400 -0.052 0.000 0.954 73 E CB 0.226 29.885 29.700 -0.068 0.000 1.024 73 E HN 0.243 nan 8.360 nan 0.000 0.481 74 D N -0.985 119.389 120.400 -0.043 0.000 2.326 74 D HA 0.204 4.847 4.640 0.004 0.000 0.248 74 D C 0.975 177.239 176.300 -0.060 0.000 1.001 74 D CA -0.717 53.260 54.000 -0.039 0.000 0.961 74 D CB 1.086 41.873 40.800 -0.021 0.000 1.183 74 D HN 0.045 nan 8.370 nan 0.000 0.502 75 V N 0.427 120.293 119.914 -0.080 0.000 2.913 75 V HA -0.131 3.991 4.120 0.004 0.000 0.260 75 V C 1.621 177.646 176.094 -0.115 0.000 1.098 75 V CA 0.962 63.199 62.300 -0.106 0.000 1.121 75 V CB -0.441 31.295 31.823 -0.145 0.000 0.714 75 V HN 0.460 nan 8.190 nan 0.000 0.487 76 V N -0.300 119.547 119.914 -0.111 0.000 3.623 76 V HA 0.061 4.183 4.120 0.004 0.000 0.271 76 V C 1.835 177.889 176.094 -0.066 0.000 1.248 76 V CA 0.982 63.213 62.300 -0.114 0.000 1.156 76 V CB -0.252 31.507 31.823 -0.107 0.000 0.870 76 V HN 0.617 nan 8.190 nan 0.000 0.453 77 E N -0.587 119.579 120.200 -0.057 0.000 2.562 77 E HA 0.260 4.612 4.350 0.004 0.000 0.214 77 E C 1.643 178.210 176.600 -0.054 0.000 0.979 77 E CA 0.011 56.381 56.400 -0.050 0.000 1.002 77 E CB 0.491 30.160 29.700 -0.050 0.000 1.048 77 E HN 0.588 nan 8.360 nan 0.000 0.488 78 I N 0.397 120.936 120.570 -0.053 0.000 3.172 78 I HA -0.007 4.166 4.170 0.004 0.000 0.278 78 I C 1.750 177.857 176.117 -0.017 0.000 1.174 78 I CA 0.272 61.548 61.300 -0.039 0.000 1.445 78 I CB 0.301 38.275 38.000 -0.044 0.000 1.175 78 I HN 0.155 nan 8.210 nan 0.000 0.447 79 I N -1.500 119.053 120.570 -0.028 0.000 3.684 79 I HA 0.053 4.226 4.170 0.004 0.000 0.304 79 I C 1.717 177.832 176.117 -0.003 0.000 1.278 79 I CA 1.205 62.500 61.300 -0.009 0.000 1.272 79 I CB -0.195 37.786 38.000 -0.032 0.000 1.029 79 I HN 0.062 nan 8.210 nan 0.000 0.458 80 L N 0.165 121.379 121.223 -0.014 0.000 2.470 80 L HA 0.285 4.627 4.340 0.004 0.000 0.219 80 L C 1.541 178.412 176.870 0.000 0.000 1.071 80 L CA 0.753 55.588 54.840 -0.008 0.000 0.850 80 L CB -0.109 41.939 42.059 -0.019 0.000 1.040 80 L HN 0.142 nan 8.230 nan 0.000 0.475 81 N N -1.116 117.582 118.700 -0.003 0.000 2.398 81 N HA 0.071 4.814 4.740 0.004 0.000 0.188 81 N C 1.385 176.916 175.510 0.036 0.000 1.122 81 N CA 0.375 53.427 53.050 0.005 0.000 0.866 81 N CB 0.251 38.725 38.487 -0.021 0.000 0.970 81 N HN 0.263 nan 8.380 nan 0.000 0.462 82 L N -0.239 121.014 121.223 0.050 0.000 2.357 82 L HA 0.120 4.462 4.340 0.004 0.000 0.211 82 L C 1.570 178.486 176.870 0.077 0.000 1.075 82 L CA 0.510 55.403 54.840 0.089 0.000 0.830 82 L CB 0.133 42.254 42.059 0.103 0.000 0.996 82 L HN 0.021 nan 8.230 nan 0.000 0.467 83 K N -0.085 120.346 120.400 0.051 0.000 2.360 83 K HA -0.214 4.108 4.320 0.004 0.000 0.201 83 K C 1.623 178.246 176.600 0.037 0.000 1.046 83 K CA 0.937 57.247 56.287 0.039 0.000 0.945 83 K CB 0.083 32.598 32.500 0.024 0.000 0.750 83 K HN 0.131 nan 8.250 nan 0.000 0.464 84 E N 0.620 120.845 120.200 0.041 0.000 2.285 84 E HA -0.035 4.318 4.350 0.004 0.000 0.194 84 E C -0.006 176.626 176.600 0.054 0.000 0.997 84 E CA 0.059 56.484 56.400 0.041 0.000 0.845 84 E CB 0.169 29.892 29.700 0.038 0.000 0.782 84 E HN 0.062 nan 8.360 nan 0.000 0.491 85 L N 0.539 121.805 121.223 0.072 0.000 2.456 85 L HA 0.156 4.498 4.340 0.004 0.000 0.272 85 L C -0.589 176.315 176.870 0.057 0.000 1.189 85 L CA 0.089 54.981 54.840 0.087 0.000 0.846 85 L CB 1.243 43.387 42.059 0.142 0.000 1.111 85 L HN -0.133 nan 8.230 nan 0.000 0.475 86 V N 7.261 127.204 119.914 0.048 0.000 2.409 86 V HA 0.587 4.710 4.120 0.004 0.000 0.290 86 V C -0.553 175.532 176.094 -0.015 0.000 1.017 86 V CA -0.163 62.145 62.300 0.014 0.000 0.841 86 V CB 1.686 33.523 31.823 0.024 0.000 1.003 86 V HN 0.848 nan 8.190 nan 0.000 0.426 87 V N 4.379 124.241 119.914 -0.087 0.000 2.973 87 V HA 0.753 4.875 4.120 0.004 0.000 0.314 87 V C -0.104 175.868 176.094 -0.204 0.000 1.066 87 V CA -0.893 61.323 62.300 -0.140 0.000 1.021 87 V CB 1.721 33.408 31.823 -0.227 0.000 1.076 87 V HN 1.036 nan 8.190 nan 0.000 0.462 88 R N 2.349 122.764 120.500 -0.142 0.000 2.513 88 R HA 0.399 4.742 4.340 0.004 0.000 0.283 88 R C -1.231 175.087 176.300 0.029 0.000 1.535 88 R CA -0.555 55.492 56.100 -0.088 0.000 1.315 88 R CB 0.391 30.687 30.300 -0.006 0.000 1.163 88 R HN 0.702 nan 8.270 nan 0.000 0.573 89 F N 2.054 122.007 119.950 0.005 0.000 2.579 89 F HA 0.023 4.553 4.527 0.004 0.000 0.311 89 F C 1.544 177.345 175.800 0.001 0.000 1.272 89 F CA -0.021 57.977 58.000 -0.003 0.000 1.335 89 F CB 0.378 39.369 39.000 -0.015 0.000 1.191 89 F HN 0.463 nan 8.300 nan 0.000 0.575 90 L N -0.735 120.619 121.223 0.217 0.000 2.730 90 L HA 0.218 4.561 4.340 0.004 0.000 0.236 90 L C -0.310 176.599 176.870 0.066 0.000 1.061 90 L CA 0.312 55.217 54.840 0.107 0.000 0.898 90 L CB 0.196 42.298 42.059 0.072 0.000 1.270 90 L HN 0.455 nan 8.230 nan 0.000 0.500 91 N N -0.915 117.808 118.700 0.038 0.000 2.260 91 N HA 0.271 5.013 4.740 0.004 0.000 0.293 91 N C -1.996 173.505 175.510 -0.016 0.000 1.058 91 N CA -1.596 51.459 53.050 0.008 0.000 0.824 91 N CB 2.413 40.893 38.487 -0.012 0.000 1.551 91 N HN -0.307 nan 8.380 nan 0.000 0.475 92 P HA -0.301 nan 4.420 nan 0.000 0.222 92 P C 1.147 178.413 177.300 -0.056 0.000 1.159 92 P CA 1.554 64.645 63.100 -0.014 0.000 0.920 92 P CB 0.117 31.811 31.700 -0.011 0.000 0.793 93 S N -0.877 114.783 115.700 -0.066 0.000 2.484 93 S HA -0.130 4.343 4.470 0.004 0.000 0.250 93 S C 1.295 175.802 174.600 -0.156 0.000 0.995 93 S CA 0.551 58.697 58.200 -0.091 0.000 0.967 93 S CB -1.092 62.062 63.200 -0.076 0.000 0.752 93 S HN 0.113 nan 8.310 nan 0.000 0.517 94 L N 1.826 122.911 121.223 -0.230 0.000 2.934 94 L HA 0.232 4.574 4.340 0.004 0.000 0.233 94 L C 1.335 177.893 176.870 -0.520 0.000 1.358 94 L CA -0.412 54.144 54.840 -0.473 0.000 1.233 94 L CB -0.033 41.577 42.059 -0.748 0.000 1.594 94 L HN 0.171 nan 8.230 nan 0.000 0.439 95 Q N -0.617 119.043 119.800 -0.234 0.000 2.234 95 Q HA -0.090 4.252 4.340 0.004 0.000 0.206 95 Q C 1.018 176.967 176.000 -0.085 0.000 0.980 95 Q CA 1.170 56.909 55.803 -0.107 0.000 0.869 95 Q CB -0.071 28.621 28.738 -0.076 0.000 0.912 95 Q HN 0.448 nan 8.270 nan 0.000 0.436 96 T N -1.073 113.362 114.554 -0.199 0.000 2.923 96 T HA 0.641 4.993 4.350 0.004 0.000 0.311 96 T C -1.598 172.979 174.700 -0.205 0.000 1.183 96 T CA -0.771 61.265 62.100 -0.107 0.000 1.020 96 T CB 1.337 70.179 68.868 -0.043 0.000 1.165 96 T HN -0.128 nan 8.240 nan 0.000 0.482 97 V N 2.643 122.513 119.914 -0.073 0.000 3.147 97 V HA 0.722 4.844 4.120 0.004 0.000 0.306 97 V C -0.525 175.572 176.094 0.005 0.000 1.209 97 V CA -0.858 61.400 62.300 -0.071 0.000 1.023 97 V CB 2.733 34.528 31.823 -0.047 0.000 1.059 97 V HN 1.059 nan 8.190 nan 0.000 0.435 98 T N 3.754 118.295 114.554 -0.021 0.000 2.861 98 T HA 0.730 5.083 4.350 0.004 0.000 0.287 98 T C -1.160 173.505 174.700 -0.059 0.000 1.003 98 T CA -0.390 61.693 62.100 -0.029 0.000 0.977 98 T CB 1.398 70.257 68.868 -0.015 0.000 0.996 98 T HN 0.273 nan 8.240 nan 0.000 0.448 99 L N 3.814 124.950 121.223 -0.145 0.000 2.318 99 L HA 0.495 4.838 4.340 0.004 0.000 0.277 99 L C -0.155 176.660 176.870 -0.091 0.000 1.008 99 L CA -0.382 54.331 54.840 -0.212 0.000 0.846 99 L CB 0.465 42.180 42.059 -0.573 0.000 1.220 99 L HN 0.485 nan 8.230 nan 0.000 0.423 100 L N 3.477 124.740 121.223 0.066 0.000 2.464 100 L HA 0.613 4.955 4.340 0.004 0.000 0.224 100 L C -0.306 176.750 176.870 0.309 0.000 1.219 100 L CA -0.214 54.724 54.840 0.163 0.000 0.831 100 L CB 0.560 42.690 42.059 0.117 0.000 1.284 100 L HN 0.531 nan 8.230 nan 0.000 0.522 101 L N 0.020 121.386 121.223 0.240 0.000 2.703 101 L HA 0.423 4.766 4.340 0.004 0.000 0.257 101 L C -1.917 175.014 176.870 0.102 0.000 0.923 101 L CA -0.590 54.362 54.840 0.186 0.000 0.936 101 L CB 1.467 43.633 42.059 0.179 0.000 1.482 101 L HN 0.503 nan 8.230 nan 0.000 0.432 102 K N 4.630 125.067 120.400 0.060 0.000 2.690 102 K HA 0.865 5.187 4.320 0.004 0.000 0.243 102 K C -1.153 175.458 176.600 0.018 0.000 0.982 102 K CA -0.380 55.932 56.287 0.041 0.000 0.955 102 K CB 1.970 34.498 32.500 0.047 0.000 1.185 102 K HN 0.813 nan 8.250 nan 0.000 0.467 103 A N 2.756 125.578 122.820 0.004 0.000 2.435 103 A HA 0.821 5.144 4.320 0.004 0.000 0.296 103 A C -0.917 176.664 177.584 -0.005 0.000 1.147 103 A CA -0.522 51.511 52.037 -0.006 0.000 0.775 103 A CB 1.590 20.577 19.000 -0.022 0.000 1.340 103 A HN 0.675 nan 8.150 nan 0.000 0.427 104 E N -1.167 119.029 120.200 -0.007 0.000 2.435 104 E HA 0.552 4.905 4.350 0.004 0.000 0.272 104 E C -0.039 176.557 176.600 -0.007 0.000 1.031 104 E CA -0.432 55.965 56.400 -0.005 0.000 0.872 104 E CB 1.842 31.542 29.700 -0.001 0.000 1.588 104 E HN 1.954 nan 8.360 nan 0.000 0.460 105 G N 1.205 110.002 108.800 -0.005 0.000 2.804 105 G HA2 -0.178 3.784 3.960 0.004 0.000 0.230 105 G HA3 -0.178 3.784 3.960 0.004 0.000 0.230 105 G C -2.594 172.303 174.900 -0.006 0.000 1.386 105 G CA -0.516 44.581 45.100 -0.005 0.000 0.875 105 G HN 0.381 nan 8.290 nan 0.000 0.557 106 P HA 0.296 nan 4.420 nan 0.000 0.247 106 P C -0.471 176.823 177.300 -0.010 0.000 1.756 106 P CA 0.371 63.468 63.100 -0.005 0.000 1.117 106 P CB 0.499 32.197 31.700 -0.004 0.000 1.869 107 K N 2.243 122.636 120.400 -0.012 0.000 2.435 107 K HA 0.330 4.652 4.320 0.004 0.000 0.251 107 K C -0.770 175.814 176.600 -0.027 0.000 0.954 107 K CA -0.740 55.532 56.287 -0.024 0.000 0.820 107 K CB 2.050 34.532 32.500 -0.029 0.000 1.292 107 K HN 0.045 nan 8.250 nan 0.000 0.436 108 E N 2.631 122.795 120.200 -0.059 0.000 2.026 108 E HA 0.135 4.487 4.350 0.004 0.000 0.253 108 E C -0.449 176.073 176.600 -0.130 0.000 1.056 108 E CA -0.641 55.700 56.400 -0.098 0.000 0.927 108 E CB 1.095 30.657 29.700 -0.230 0.000 1.172 108 E HN 0.240 nan 8.360 nan 0.000 0.445 109 V N 3.490 123.364 119.914 -0.067 0.000 2.625 109 V HA -0.154 3.969 4.120 0.004 0.000 0.305 109 V C 0.562 176.584 176.094 -0.121 0.000 1.055 109 V CA 0.868 63.112 62.300 -0.093 0.000 1.209 109 V CB -0.214 31.558 31.823 -0.085 0.000 0.877 109 V HN 0.531 nan 8.190 nan 0.000 0.489 110 K N 3.411 123.720 120.400 -0.152 0.000 2.350 110 K HA 0.656 4.978 4.320 0.004 0.000 0.241 110 K C 0.991 177.477 176.600 -0.190 0.000 0.994 110 K CA -0.355 55.844 56.287 -0.145 0.000 0.839 110 K CB 1.878 34.302 32.500 -0.126 0.000 1.244 110 K HN 0.542 nan 8.250 nan 0.000 0.443 111 A N 1.232 123.968 122.820 -0.140 0.000 2.234 111 A HA -0.169 4.154 4.320 0.004 0.000 0.216 111 A C 1.762 179.328 177.584 -0.031 0.000 1.167 111 A CA 1.265 53.226 52.037 -0.126 0.000 0.698 111 A CB -0.672 18.359 19.000 0.051 0.000 0.779 111 A HN 0.749 nan 8.150 nan 0.000 0.475 112 R N -1.055 119.419 120.500 -0.043 0.000 2.299 112 R HA 0.025 4.368 4.340 0.004 0.000 0.197 112 R C 0.360 176.657 176.300 -0.006 0.000 0.971 112 R CA 1.008 57.109 56.100 0.002 0.000 1.030 112 R CB -0.260 30.034 30.300 -0.009 0.000 0.932 112 R HN 0.308 nan 8.270 nan 0.000 0.477 113 D N 1.069 121.419 120.400 -0.083 0.000 2.213 113 D HA -0.005 4.637 4.640 0.004 0.000 0.205 113 D C 0.182 176.484 176.300 0.004 0.000 0.961 113 D CA 0.373 54.325 54.000 -0.079 0.000 0.853 113 D CB -0.079 40.625 40.800 -0.161 0.000 0.967 113 D HN 0.124 nan 8.370 nan 0.000 0.496 114 F N 1.146 121.113 119.950 0.028 0.000 2.623 114 F HA -0.108 4.421 4.527 0.004 0.000 0.386 114 F C 0.875 176.695 175.800 0.033 0.000 1.068 114 F CA -0.579 57.442 58.000 0.035 0.000 1.265 114 F CB 0.348 39.373 39.000 0.041 0.000 1.026 114 F HN -0.197 nan 8.300 nan 0.000 0.568 115 L N 7.155 128.532 121.223 0.257 0.000 2.456 115 L HA 0.154 4.497 4.340 0.004 0.000 0.277 115 L C -1.796 175.146 176.870 0.119 0.000 1.124 115 L CA -1.596 53.330 54.840 0.144 0.000 0.880 115 L CB -0.368 41.757 42.059 0.109 0.000 1.192 115 L HN 0.396 nan 8.230 nan 0.000 0.463 116 P HA -0.073 nan 4.420 nan 0.000 0.270 116 P C -1.010 176.323 177.300 0.055 0.000 1.181 116 P CA 0.204 63.350 63.100 0.077 0.000 0.767 116 P CB 0.443 32.181 31.700 0.063 0.000 0.799 117 V N 1.108 121.052 119.914 0.050 0.000 2.841 117 V HA 0.582 4.705 4.120 0.004 0.000 0.310 117 V C 0.179 176.293 176.094 0.034 0.000 1.090 117 V CA -1.066 61.254 62.300 0.033 0.000 0.930 117 V CB 1.866 33.707 31.823 0.029 0.000 1.014 117 V HN 0.745 nan 8.190 nan 0.000 0.425 118 A N 2.220 125.051 122.820 0.017 0.000 2.448 118 A HA 0.494 4.817 4.320 0.004 0.000 0.239 118 A C 0.899 178.494 177.584 0.018 0.000 1.080 118 A CA 0.778 52.825 52.037 0.016 0.000 0.779 118 A CB -0.165 18.837 19.000 0.002 0.000 1.026 118 A HN 1.167 nan 8.150 nan 0.000 0.499 119 D N -1.881 118.537 120.400 0.029 0.000 2.328 119 D HA -0.165 4.477 4.640 0.004 0.000 0.167 119 D C -0.022 176.344 176.300 0.111 0.000 1.205 119 D CA 1.720 55.746 54.000 0.043 0.000 1.128 119 D CB -1.743 39.052 40.800 -0.008 0.000 1.157 119 D HN 0.475 nan 8.370 nan 0.000 0.468 120 V N 1.238 121.227 119.914 0.125 0.000 2.459 120 V HA 0.455 4.578 4.120 0.004 0.000 0.295 120 V C 0.216 176.376 176.094 0.110 0.000 1.029 120 V CA -0.629 61.780 62.300 0.182 0.000 0.874 120 V CB 2.224 34.191 31.823 0.239 0.000 0.985 120 V HN 0.117 nan 8.190 nan 0.000 0.438 121 E N 4.924 125.178 120.200 0.090 0.000 2.182 121 E HA 0.445 4.797 4.350 0.004 0.000 0.258 121 E C -1.074 175.558 176.600 0.053 0.000 0.879 121 E CA -0.668 55.772 56.400 0.066 0.000 0.754 121 E CB 1.324 31.058 29.700 0.056 0.000 1.162 121 E HN 0.699 nan 8.360 nan 0.000 0.419 122 I N 5.805 126.415 120.570 0.067 0.000 2.421 122 I HA 0.006 4.178 4.170 0.004 0.000 0.291 122 I C 1.162 177.314 176.117 0.060 0.000 1.089 122 I CA -0.242 61.100 61.300 0.070 0.000 1.354 122 I CB 0.679 38.752 38.000 0.121 0.000 1.413 122 I HN 0.587 nan 8.210 nan 0.000 0.513 123 M N 4.089 123.716 119.600 0.046 0.000 2.628 123 M HA 0.045 4.528 4.480 0.004 0.000 0.232 123 M C 0.791 177.120 176.300 0.048 0.000 1.128 123 M CA 0.647 55.973 55.300 0.043 0.000 1.040 123 M CB -1.199 31.423 32.600 0.038 0.000 1.608 123 M HN 0.463 nan 8.290 nan 0.000 0.507 124 N N 1.227 119.961 118.700 0.058 0.000 2.453 124 N HA 0.168 4.911 4.740 0.004 0.000 0.270 124 N C -1.836 173.707 175.510 0.056 0.000 1.195 124 N CA -1.429 51.657 53.050 0.060 0.000 0.902 124 N CB 0.371 38.902 38.487 0.073 0.000 1.186 124 N HN 0.040 nan 8.380 nan 0.000 0.510 125 P HA -0.122 nan 4.420 nan 0.000 0.218 125 P C 0.196 177.502 177.300 0.011 0.000 1.147 125 P CA 1.405 64.524 63.100 0.032 0.000 0.827 125 P CB 0.287 32.003 31.700 0.026 0.000 0.778 126 D N -1.610 118.797 120.400 0.012 0.000 2.395 126 D HA 0.088 4.730 4.640 0.004 0.000 0.213 126 D C 0.680 176.982 176.300 0.003 0.000 1.110 126 D CA -0.177 53.820 54.000 -0.005 0.000 0.835 126 D CB -0.075 40.724 40.800 -0.003 0.000 0.965 126 D HN 0.195 nan 8.370 nan 0.000 0.505 127 L N 0.530 121.769 121.223 0.026 0.000 2.455 127 L HA 0.188 4.531 4.340 0.004 0.000 0.272 127 L C 0.018 176.930 176.870 0.069 0.000 1.174 127 L CA -0.083 54.789 54.840 0.054 0.000 0.869 127 L CB 0.278 42.374 42.059 0.062 0.000 1.130 127 L HN -0.079 nan 8.230 nan 0.000 0.474 128 H N 3.870 122.930 119.070 -0.018 0.000 2.690 128 H HA 0.264 4.823 4.556 0.004 0.000 0.314 128 H C 0.327 175.632 175.328 -0.037 0.000 1.069 128 H CA -0.773 55.256 56.048 -0.031 0.000 1.436 128 H CB 0.874 30.623 29.762 -0.022 0.000 1.462 128 H HN 0.717 nan 8.280 nan 0.000 0.511 129 I N 2.925 123.646 120.570 0.253 0.000 4.056 129 I HA 0.258 4.430 4.170 0.004 0.000 0.232 129 I C 1.033 177.180 176.117 0.051 0.000 1.031 129 I CA 0.488 61.834 61.300 0.076 0.000 1.571 129 I CB -1.037 36.943 38.000 -0.033 0.000 1.470 129 I HN 0.551 nan 8.210 nan 0.000 0.463 130 A N 0.459 123.336 122.820 0.095 0.000 2.437 130 A HA 0.704 5.027 4.320 0.004 0.000 0.292 130 A C -0.686 176.987 177.584 0.148 0.000 1.173 130 A CA -0.151 51.909 52.037 0.039 0.000 0.785 130 A CB 1.106 20.104 19.000 -0.004 0.000 1.351 130 A HN 0.387 nan 8.150 nan 0.000 0.431 131 T N -0.170 114.435 114.554 0.086 0.000 2.892 131 T HA 0.584 4.936 4.350 0.004 0.000 0.311 131 T C -0.851 173.871 174.700 0.036 0.000 1.033 131 T CA -0.399 61.764 62.100 0.105 0.000 0.991 131 T CB 0.081 69.011 68.868 0.104 0.000 0.981 131 T HN 0.320 nan 8.240 nan 0.000 0.457 132 L N 3.526 124.762 121.223 0.022 0.000 2.350 132 L HA 0.507 4.850 4.340 0.004 0.000 0.275 132 L C 0.924 177.796 176.870 0.004 0.000 1.099 132 L CA -0.233 54.610 54.840 0.005 0.000 0.808 132 L CB 0.801 42.858 42.059 -0.004 0.000 1.149 132 L HN 0.820 nan 8.230 nan 0.000 0.442 133 E N 1.471 121.672 120.200 0.001 0.000 3.262 133 E HA 0.340 4.692 4.350 0.004 0.000 0.257 133 E C -0.858 175.741 176.600 -0.001 0.000 1.195 133 E CA -0.894 55.506 56.400 0.001 0.000 1.160 133 E CB 0.377 30.077 29.700 0.000 0.000 1.416 133 E HN 0.347 nan 8.360 nan 0.000 0.630 134 E N 0.212 120.412 120.200 -0.001 0.000 2.366 134 E HA 0.198 4.550 4.350 0.004 0.000 0.266 134 E C 0.289 176.888 176.600 -0.002 0.000 1.015 134 E CA 0.828 57.227 56.400 -0.001 0.000 0.906 134 E CB 0.480 30.179 29.700 -0.001 0.000 0.979 134 E HN 0.822 nan 8.360 nan 0.000 0.443 135 G N 2.788 111.587 108.800 -0.002 0.000 2.370 135 G HA2 -0.148 3.815 3.960 0.004 0.000 0.295 135 G HA3 -0.148 3.815 3.960 0.004 0.000 0.295 135 G C 0.383 175.281 174.900 -0.003 0.000 1.045 135 G CA 0.070 45.169 45.100 -0.002 0.000 1.199 135 G HN 0.733 nan 8.290 nan 0.000 0.513 136 G N -0.388 108.409 108.800 -0.005 0.000 2.454 136 G HA2 0.764 4.727 3.960 0.004 0.000 0.329 136 G HA3 0.764 4.727 3.960 0.004 0.000 0.329 136 G C -0.370 174.526 174.900 -0.007 0.000 1.177 136 G CA -0.986 44.109 45.100 -0.007 0.000 0.951 136 G HN 0.387 nan 8.290 nan 0.000 0.485 137 R N 1.149 121.643 120.500 -0.011 0.000 2.576 137 R HA 0.200 4.543 4.340 0.004 0.000 0.283 137 R C -1.251 175.039 176.300 -0.018 0.000 1.493 137 R CA -0.741 55.353 56.100 -0.010 0.000 1.170 137 R CB 1.117 31.413 30.300 -0.007 0.000 1.189 137 R HN 0.352 nan 8.270 nan 0.000 0.542 138 L N 3.052 124.265 121.223 -0.017 0.000 2.843 138 L HA 0.347 4.690 4.340 0.004 0.000 0.234 138 L C -0.272 176.591 176.870 -0.011 0.000 1.264 138 L CA -0.346 54.480 54.840 -0.024 0.000 1.052 138 L CB 0.073 42.117 42.059 -0.026 0.000 1.372 138 L HN 0.253 nan 8.230 nan 0.000 0.466 139 N N 4.014 122.710 118.700 -0.007 0.000 2.401 139 N HA 0.360 5.103 4.740 0.004 0.000 0.255 139 N C -0.891 174.634 175.510 0.024 0.000 1.110 139 N CA -0.036 53.029 53.050 0.024 0.000 0.949 139 N CB 0.526 39.033 38.487 0.035 0.000 1.110 139 N HN 0.620 nan 8.380 nan 0.000 0.490 140 M N 0.871 120.519 119.600 0.079 0.000 2.421 140 M HA 0.540 5.023 4.480 0.004 0.000 0.287 140 M C -1.323 175.099 176.300 0.203 0.000 1.183 140 M CA -0.804 54.559 55.300 0.105 0.000 0.916 140 M CB 2.311 34.952 32.600 0.068 0.000 1.701 140 M HN 0.122 nan 8.290 nan 0.000 0.470 141 E N 1.843 122.193 120.200 0.250 0.000 2.250 141 E HA 0.710 5.062 4.350 0.004 0.000 0.269 141 E C -0.896 175.808 176.600 0.173 0.000 1.018 141 E CA -1.294 55.231 56.400 0.208 0.000 0.873 141 E CB 2.720 32.542 29.700 0.204 0.000 1.134 141 E HN 0.652 nan 8.360 nan 0.000 0.403 142 V N -0.694 119.264 119.914 0.073 0.000 2.653 142 V HA 0.467 4.590 4.120 0.004 0.000 0.298 142 V C -0.621 175.459 176.094 -0.023 0.000 1.097 142 V CA -1.083 61.238 62.300 0.035 0.000 0.908 142 V CB 1.401 33.226 31.823 0.005 0.000 1.024 142 V HN 0.622 nan 8.190 nan 0.000 0.435 143 R N 2.701 123.220 120.500 0.031 0.000 2.615 143 R HA 0.827 5.170 4.340 0.004 0.000 0.270 143 R C -1.062 175.262 176.300 0.041 0.000 1.081 143 R CA -0.269 55.851 56.100 0.033 0.000 1.154 143 R CB 1.682 32.016 30.300 0.055 0.000 1.063 143 R HN 0.745 nan 8.270 nan 0.000 0.519 144 V N 3.109 123.071 119.914 0.079 0.000 2.623 144 V HA 0.294 4.417 4.120 0.004 0.000 0.304 144 V C -1.287 174.928 176.094 0.201 0.000 1.054 144 V CA -0.725 61.644 62.300 0.114 0.000 0.882 144 V CB 2.104 33.998 31.823 0.119 0.000 1.002 144 V HN 0.844 nan 8.190 nan 0.000 0.424 145 D N 2.709 123.195 120.400 0.143 0.000 2.419 145 D HA 0.532 5.174 4.640 0.004 0.000 0.234 145 D C -0.463 175.849 176.300 0.020 0.000 1.014 145 D CA -0.635 53.432 54.000 0.111 0.000 0.919 145 D CB 1.638 42.448 40.800 0.016 0.000 1.366 145 D HN 0.448 nan 8.370 nan 0.000 0.490 146 R N 1.073 121.577 120.500 0.006 0.000 2.368 146 R HA 0.801 5.144 4.340 0.004 0.000 0.302 146 R C -0.389 175.615 176.300 -0.494 0.000 1.002 146 R CA -0.397 55.623 56.100 -0.133 0.000 0.929 146 R CB 0.826 31.170 30.300 0.074 0.000 1.073 146 R HN 0.564 nan 8.270 nan 0.000 0.464 147 G N 0.925 109.229 108.800 -0.827 0.000 2.650 147 G HA2 0.511 4.474 3.960 0.004 0.000 0.310 147 G HA3 0.511 4.474 3.960 0.004 0.000 0.310 147 G C -1.773 172.765 174.900 -0.603 0.000 1.270 147 G CA -0.193 44.220 45.100 -1.144 0.000 0.810 147 G HN 0.496 nan 8.290 nan 0.000 0.493 148 V N -0.641 119.166 119.914 -0.178 0.000 2.969 148 V HA 0.867 4.990 4.120 0.004 0.000 0.304 148 V C 0.829 177.200 176.094 0.462 0.000 1.192 148 V CA 0.354 62.785 62.300 0.219 0.000 0.962 148 V CB 0.701 32.577 31.823 0.089 0.000 1.045 148 V HN 2.657 nan 8.190 nan 0.000 0.428 149 G N 2.260 111.274 108.800 0.356 0.000 2.499 149 G HA2 -0.099 3.863 3.960 0.004 0.000 0.232 149 G HA3 -0.099 3.863 3.960 0.004 0.000 0.232 149 G C -1.220 173.793 174.900 0.189 0.000 1.251 149 G CA 0.532 45.781 45.100 0.248 0.000 0.917 149 G HN 2.135 nan 8.290 nan 0.000 0.580 150 Y N -0.035 120.249 120.300 -0.027 0.000 2.346 150 Y HA 0.651 5.204 4.550 0.004 0.000 0.332 150 Y C -0.619 175.225 175.900 -0.092 0.000 0.985 150 Y CA -1.144 56.870 58.100 -0.143 0.000 1.112 150 Y CB 1.912 40.324 38.460 -0.080 0.000 1.170 150 Y HN 0.814 nan 8.280 nan 0.000 0.447 151 V N 9.004 128.622 119.914 -0.492 0.000 2.419 151 V HA 0.378 4.501 4.120 0.004 0.000 0.287 151 V C -2.332 173.538 176.094 -0.373 0.000 1.017 151 V CA -2.093 59.968 62.300 -0.400 0.000 0.844 151 V CB 1.561 33.346 31.823 -0.063 0.000 1.011 151 V HN 0.718 nan 8.190 nan 0.000 0.429 152 P HA -0.036 nan 4.420 nan 0.000 0.264 152 P C 0.805 178.060 177.300 -0.075 0.000 1.173 152 P CA 0.675 63.616 63.100 -0.264 0.000 0.761 152 P CB 0.770 32.344 31.700 -0.210 0.000 0.794 153 A N 3.931 126.713 122.820 -0.064 0.000 1.858 153 A HA -0.227 4.096 4.320 0.004 0.000 0.216 153 A C 1.802 179.175 177.584 -0.351 0.000 1.190 153 A CA 1.740 53.637 52.037 -0.233 0.000 0.617 153 A CB -1.293 17.629 19.000 -0.130 0.000 0.827 153 A HN 0.558 nan 8.150 nan 0.000 0.443 154 E N 0.144 120.243 120.200 -0.169 0.000 2.279 154 E HA -0.258 4.094 4.350 0.004 0.000 0.205 154 E C 1.771 178.301 176.600 -0.118 0.000 1.028 154 E CA 1.833 58.162 56.400 -0.119 0.000 0.830 154 E CB -0.327 29.338 29.700 -0.059 0.000 0.736 154 E HN 0.720 nan 8.360 nan 0.000 0.478 155 K N -0.555 119.780 120.400 -0.108 0.000 2.116 155 K HA -0.101 4.222 4.320 0.004 0.000 0.203 155 K C 2.134 178.744 176.600 0.016 0.000 1.052 155 K CA 1.422 57.685 56.287 -0.039 0.000 0.952 155 K CB 0.051 32.534 32.500 -0.028 0.000 0.729 155 K HN 0.494 nan 8.250 nan 0.000 0.446 156 H N -2.210 116.855 119.070 -0.007 0.000 2.422 156 H HA 0.141 4.699 4.556 0.004 0.000 0.303 156 H C 0.728 176.067 175.328 0.018 0.000 1.033 156 H CA 0.819 56.876 56.048 0.016 0.000 1.335 156 H CB -0.388 29.399 29.762 0.042 0.000 1.458 156 H HN 0.152 nan 8.280 nan 0.000 0.556 157 G N 3.706 112.169 108.800 -0.561 0.000 2.342 157 G HA2 -0.239 3.724 3.960 0.004 0.000 0.267 157 G HA3 -0.239 3.724 3.960 0.004 0.000 0.267 157 G C -0.109 174.773 174.900 -0.030 0.000 0.922 157 G CA 0.547 45.487 45.100 -0.267 0.000 1.342 157 G HN 0.577 nan 8.290 nan 0.000 0.430 158 I N 0.697 121.322 120.570 0.092 0.000 2.428 158 I HA 0.583 4.756 4.170 0.004 0.000 0.296 158 I C -0.004 176.162 176.117 0.081 0.000 0.985 158 I CA -0.731 60.654 61.300 0.141 0.000 1.260 158 I CB 1.099 39.234 38.000 0.225 0.000 1.389 158 I HN 0.370 nan 8.210 nan 0.000 0.484 159 K N 6.898 127.331 120.400 0.055 0.000 2.521 159 K HA 0.285 4.608 4.320 0.004 0.000 0.248 159 K C -0.124 176.488 176.600 0.020 0.000 0.978 159 K CA -0.740 55.570 56.287 0.038 0.000 0.947 159 K CB 1.725 34.241 32.500 0.027 0.000 1.165 159 K HN 0.469 nan 8.250 nan 0.000 0.445 160 D N 2.341 122.748 120.400 0.011 0.000 2.087 160 D HA -0.055 4.588 4.640 0.004 0.000 0.210 160 D C 0.333 176.594 176.300 -0.064 0.000 0.973 160 D CA 1.202 55.185 54.000 -0.028 0.000 0.882 160 D CB 0.301 41.072 40.800 -0.049 0.000 1.019 160 D HN 0.356 nan 8.370 nan 0.000 0.450 161 R N 0.556 120.982 120.500 -0.124 0.000 2.536 161 R HA 0.318 4.661 4.340 0.004 0.000 0.279 161 R C 1.847 178.117 176.300 -0.049 0.000 1.001 161 R CA -0.345 55.663 56.100 -0.153 0.000 1.027 161 R CB 1.591 31.657 30.300 -0.390 0.000 1.096 161 R HN 0.177 nan 8.270 nan 0.000 0.502 162 I N -0.757 119.804 120.570 -0.015 0.000 2.248 162 I HA -0.336 3.837 4.170 0.004 0.000 0.248 162 I C 0.779 176.945 176.117 0.081 0.000 1.107 162 I CA 1.758 63.077 61.300 0.032 0.000 1.373 162 I CB -0.371 37.649 38.000 0.033 0.000 1.055 162 I HN 0.565 nan 8.210 nan 0.000 0.418 163 N N 1.822 120.600 118.700 0.130 0.000 2.494 163 N HA 0.198 4.940 4.740 0.004 0.000 0.182 163 N C 0.974 176.660 175.510 0.292 0.000 1.076 163 N CA 0.259 53.449 53.050 0.232 0.000 0.908 163 N CB -0.018 38.691 38.487 0.369 0.000 0.967 163 N HN 0.501 nan 8.380 nan 0.000 0.449 164 A N 1.669 124.650 122.820 0.268 0.000 2.429 164 A HA 0.368 4.690 4.320 0.004 0.000 0.242 164 A C 0.246 177.925 177.584 0.158 0.000 1.088 164 A CA 0.000 52.205 52.037 0.280 0.000 0.784 164 A CB -0.007 19.083 19.000 0.150 0.000 1.038 164 A HN 0.347 nan 8.150 nan 0.000 0.501 165 I N -2.053 118.594 120.570 0.129 0.000 2.569 165 I HA 0.619 4.792 4.170 0.004 0.000 0.290 165 I C -3.082 173.071 176.117 0.060 0.000 1.088 165 I CA -2.634 58.706 61.300 0.067 0.000 1.047 165 I CB 2.517 40.531 38.000 0.023 0.000 1.237 165 I HN 0.235 nan 8.210 nan 0.000 0.421 166 P HA 0.470 nan 4.420 nan 0.000 0.282 166 P C -1.015 176.302 177.300 0.028 0.000 1.259 166 P CA -0.520 62.602 63.100 0.037 0.000 0.826 166 P CB 1.651 33.298 31.700 -0.088 0.000 1.064 167 V N -1.915 118.055 119.914 0.093 0.000 2.925 167 V HA 0.481 4.603 4.120 0.004 0.000 0.311 167 V C -0.490 175.677 176.094 0.121 0.000 1.104 167 V CA -1.069 61.275 62.300 0.074 0.000 0.954 167 V CB 1.868 33.732 31.823 0.069 0.000 1.022 167 V HN 0.349 nan 8.190 nan 0.000 0.427 168 D N 2.084 122.527 120.400 0.073 0.000 2.390 168 D HA 0.470 5.113 4.640 0.004 0.000 0.236 168 D C 0.179 176.515 176.300 0.061 0.000 1.189 168 D CA 0.906 54.953 54.000 0.078 0.000 0.887 168 D CB 1.454 42.315 40.800 0.102 0.000 1.198 168 D HN 1.238 nan 8.370 nan 0.000 0.444 169 A N 1.380 124.189 122.820 -0.018 0.000 2.550 169 A HA 0.378 4.701 4.320 0.004 0.000 0.282 169 A C -0.656 176.639 177.584 -0.482 0.000 1.071 169 A CA -0.785 51.136 52.037 -0.194 0.000 0.838 169 A CB 0.625 19.497 19.000 -0.212 0.000 1.361 169 A HN 0.247 nan 8.150 nan 0.000 0.408 170 V N 2.468 122.242 119.914 -0.232 0.000 2.614 170 V HA 0.287 4.409 4.120 0.004 0.000 0.291 170 V C 0.584 176.502 176.094 -0.293 0.000 1.049 170 V CA 0.313 62.489 62.300 -0.208 0.000 1.038 170 V CB 0.355 32.131 31.823 -0.080 0.000 0.980 170 V HN 0.804 nan 8.190 nan 0.000 0.481 171 F N 0.949 120.947 119.950 0.080 0.000 2.720 171 F HA 0.205 4.735 4.527 0.004 0.000 0.301 171 F C 1.669 177.486 175.800 0.028 0.000 1.103 171 F CA -0.089 57.934 58.000 0.038 0.000 1.291 171 F CB -0.005 39.014 39.000 0.031 0.000 1.086 171 F HN 0.478 nan 8.300 nan 0.000 0.592 172 S N 2.689 118.491 115.700 0.170 0.000 2.516 172 S HA 0.131 4.604 4.470 0.004 0.000 0.282 172 S C -1.344 173.306 174.600 0.085 0.000 1.286 172 S CA -1.167 57.101 58.200 0.112 0.000 1.066 172 S CB 0.928 64.171 63.200 0.072 0.000 0.884 172 S HN -0.086 nan 8.310 nan 0.000 0.491 173 P HA 0.006 nan 4.420 nan 0.000 0.212 173 P C 0.125 177.467 177.300 0.069 0.000 1.179 173 P CA 0.084 63.224 63.100 0.067 0.000 0.898 173 P CB -0.376 31.359 31.700 0.059 0.000 0.775 174 V N 1.361 121.316 119.914 0.069 0.000 2.877 174 V HA -0.191 3.931 4.120 0.004 0.000 0.294 174 V C 1.673 177.809 176.094 0.069 0.000 1.280 174 V CA 1.283 63.630 62.300 0.079 0.000 1.372 174 V CB -0.498 31.361 31.823 0.060 0.000 0.867 174 V HN 0.198 nan 8.190 nan 0.000 0.513 175 R N 3.071 123.627 120.500 0.093 0.000 2.446 175 R HA 0.420 4.763 4.340 0.004 0.000 0.254 175 R C 0.488 176.762 176.300 -0.043 0.000 0.918 175 R CA -0.162 55.962 56.100 0.040 0.000 1.069 175 R CB 0.736 31.082 30.300 0.078 0.000 1.194 175 R HN 0.658 nan 8.270 nan 0.000 0.534 176 R N -0.455 120.037 120.500 -0.014 0.000 2.825 176 R HA 0.386 4.729 4.340 0.004 0.000 0.274 176 R C -1.957 174.359 176.300 0.028 0.000 1.026 176 R CA -0.577 55.429 56.100 -0.156 0.000 0.867 176 R CB 2.277 32.187 30.300 -0.649 0.000 1.268 176 R HN -0.162 nan 8.270 nan 0.000 0.491 177 V N 0.466 120.382 119.914 0.004 0.000 3.098 177 V HA 0.885 5.008 4.120 0.004 0.000 0.294 177 V C -1.209 174.968 176.094 0.139 0.000 1.351 177 V CA -0.479 61.904 62.300 0.138 0.000 0.999 177 V CB 2.031 33.915 31.823 0.102 0.000 1.104 177 V HN 1.027 nan 8.190 nan 0.000 0.438 178 A N 2.857 125.823 122.820 0.243 0.000 2.493 178 A HA 1.065 5.387 4.320 0.004 0.000 0.300 178 A C -1.811 176.000 177.584 0.379 0.000 1.152 178 A CA -0.432 51.752 52.037 0.245 0.000 0.643 178 A CB 1.945 21.021 19.000 0.127 0.000 1.316 178 A HN 1.971 nan 8.150 nan 0.000 0.469 179 F N -1.857 118.148 119.950 0.091 0.000 2.678 179 F HA 0.747 5.275 4.527 0.002 0.000 0.308 179 F C -1.178 174.672 175.800 0.082 0.000 1.118 179 F CA -0.746 57.308 58.000 0.090 0.000 0.959 179 F CB 1.617 40.658 39.000 0.069 0.000 1.305 179 F HN 0.530 nan 8.300 nan 0.000 0.443 180 Q N 2.273 122.140 119.800 0.113 0.000 2.350 180 Q HA 0.426 4.769 4.340 0.004 0.000 0.255 180 Q C -1.342 174.728 176.000 0.118 0.000 0.951 180 Q CA -0.940 54.870 55.803 0.012 0.000 0.751 180 Q CB 2.741 31.494 28.738 0.025 0.000 1.296 180 Q HN 0.661 nan 8.270 nan 0.000 0.453 181 V N 2.480 122.475 119.914 0.135 0.000 2.052 181 V HA -0.011 4.111 4.120 0.004 0.000 0.281 181 V C 0.559 176.710 176.094 0.096 0.000 1.668 181 V CA -0.086 62.308 62.300 0.156 0.000 1.621 181 V CB -1.251 30.688 31.823 0.194 0.000 1.488 181 V HN 0.655 nan 8.190 nan 0.000 0.513 182 E N 1.916 122.162 120.200 0.077 0.000 2.376 182 E HA 0.086 4.439 4.350 0.004 0.000 0.266 182 E C -0.364 176.270 176.600 0.057 0.000 1.009 182 E CA -0.545 55.888 56.400 0.055 0.000 0.902 182 E CB 0.578 30.306 29.700 0.047 0.000 0.972 182 E HN 0.667 nan 8.360 nan 0.000 0.439 183 D N 3.734 124.162 120.400 0.047 0.000 2.363 183 D HA -0.031 4.611 4.640 0.004 0.000 0.263 183 D C -0.406 175.917 176.300 0.037 0.000 1.258 183 D CA -0.025 54.001 54.000 0.044 0.000 0.907 183 D CB 1.116 41.938 40.800 0.036 0.000 1.107 183 D HN 0.322 nan 8.370 nan 0.000 0.495 184 T N 1.313 115.890 114.554 0.038 0.000 2.929 184 T HA 0.482 4.835 4.350 0.004 0.000 0.284 184 T C -0.259 174.456 174.700 0.025 0.000 1.014 184 T CA -0.996 61.122 62.100 0.031 0.000 1.051 184 T CB 0.922 69.810 68.868 0.033 0.000 1.028 184 T HN 0.570 nan 8.240 nan 0.000 0.485 185 R N 2.710 123.221 120.500 0.020 0.000 2.445 185 R HA 0.719 5.062 4.340 0.004 0.000 0.308 185 R C -1.690 174.618 176.300 0.013 0.000 0.961 185 R CA -0.691 55.419 56.100 0.016 0.000 0.862 185 R CB 0.570 30.878 30.300 0.014 0.000 1.144 185 R HN 0.413 nan 8.270 nan 0.000 0.447 186 L N 4.185 125.415 121.223 0.012 0.000 2.490 186 L HA 0.434 4.777 4.340 0.004 0.000 0.261 186 L C 0.910 177.785 176.870 0.008 0.000 1.232 186 L CA 0.373 55.218 54.840 0.009 0.000 0.892 186 L CB 1.610 43.674 42.059 0.009 0.000 1.085 186 L HN 1.054 nan 8.230 nan 0.000 0.491 187 G N 1.517 110.321 108.800 0.007 0.000 2.752 187 G HA2 -0.397 3.566 3.960 0.004 0.000 0.349 187 G HA3 -0.397 3.566 3.960 0.004 0.000 0.349 187 G C 0.377 175.282 174.900 0.007 0.000 1.181 187 G CA 0.729 45.833 45.100 0.006 0.000 0.949 187 G HN 0.762 nan 8.290 nan 0.000 0.562 188 Q N 1.634 121.438 119.800 0.006 0.000 2.282 188 Q HA 0.448 4.790 4.340 0.004 0.000 0.276 188 Q C 0.201 176.206 176.000 0.008 0.000 1.198 188 Q CA 0.175 55.982 55.803 0.006 0.000 0.943 188 Q CB 0.164 28.904 28.738 0.005 0.000 1.275 188 Q HN 0.594 nan 8.270 nan 0.000 0.424 189 R N 1.892 122.398 120.500 0.010 0.000 1.238 189 R HA -0.114 4.228 4.340 0.004 0.000 0.414 189 R C -0.287 176.022 176.300 0.015 0.000 1.344 189 R CA 0.949 57.057 56.100 0.013 0.000 1.242 189 R CB -1.719 28.589 30.300 0.013 0.000 3.546 189 R HN 0.891 nan 8.270 nan 0.000 0.491 190 T N 0.395 114.959 114.554 0.017 0.000 3.060 190 T HA -0.029 4.324 4.350 0.004 0.000 0.249 190 T C 0.436 175.150 174.700 0.024 0.000 1.079 190 T CA 0.578 62.689 62.100 0.019 0.000 1.013 190 T CB 0.032 68.910 68.868 0.017 0.000 0.975 190 T HN 0.594 nan 8.240 nan 0.000 0.518 191 D N 2.658 123.074 120.400 0.026 0.000 2.826 191 D HA 0.018 4.660 4.640 0.004 0.000 0.229 191 D C -0.221 176.103 176.300 0.039 0.000 1.091 191 D CA -0.007 54.013 54.000 0.034 0.000 1.061 191 D CB -0.899 39.921 40.800 0.034 0.000 1.155 191 D HN 0.347 nan 8.370 nan 0.000 0.450 192 L N 0.911 122.157 121.223 0.038 0.000 2.262 192 L HA 0.293 4.636 4.340 0.004 0.000 0.288 192 L C -0.335 176.568 176.870 0.054 0.000 1.035 192 L CA -0.982 53.882 54.840 0.041 0.000 0.820 192 L CB 0.829 42.907 42.059 0.031 0.000 1.204 192 L HN -0.161 nan 8.230 nan 0.000 0.424 193 D N 3.222 123.663 120.400 0.069 0.000 2.336 193 D HA 0.062 4.704 4.640 0.004 0.000 0.249 193 D C 0.331 176.685 176.300 0.090 0.000 1.213 193 D CA 0.083 54.138 54.000 0.092 0.000 0.870 193 D CB 0.929 41.804 40.800 0.125 0.000 1.076 193 D HN 0.289 nan 8.370 nan 0.000 0.483 194 K N 4.114 124.567 120.400 0.088 0.000 2.363 194 K HA 0.138 4.461 4.320 0.004 0.000 0.240 194 K C -0.340 176.330 176.600 0.116 0.000 1.169 194 K CA -0.770 55.569 56.287 0.087 0.000 1.131 194 K CB 0.003 32.543 32.500 0.067 0.000 1.771 194 K HN 0.326 nan 8.250 nan 0.000 0.380 195 L N 2.131 123.438 121.223 0.140 0.000 2.514 195 L HA 0.134 4.477 4.340 0.004 0.000 0.280 195 L C -0.508 176.470 176.870 0.180 0.000 1.223 195 L CA 1.321 56.269 54.840 0.179 0.000 0.864 195 L CB 1.155 43.321 42.059 0.179 0.000 1.118 195 L HN 0.453 nan 8.230 nan 0.000 0.494 196 T N 5.831 120.509 114.554 0.207 0.000 3.483 196 T HA 0.450 4.803 4.350 0.004 0.000 0.329 196 T C -0.762 174.081 174.700 0.240 0.000 1.014 196 T CA -0.569 61.653 62.100 0.204 0.000 1.056 196 T CB 0.069 69.025 68.868 0.147 0.000 1.090 196 T HN 0.640 nan 8.240 nan 0.000 0.460 197 L N 4.778 126.158 121.223 0.262 0.000 2.399 197 L HA 0.764 5.106 4.340 0.004 0.000 0.265 197 L C 0.343 177.367 176.870 0.257 0.000 1.089 197 L CA -0.938 54.042 54.840 0.233 0.000 0.802 197 L CB 1.174 43.293 42.059 0.101 0.000 1.180 197 L HN 0.678 nan 8.230 nan 0.000 0.454 198 R N 2.375 123.004 120.500 0.215 0.000 2.631 198 R HA 0.523 4.866 4.340 0.004 0.000 0.289 198 R C -1.606 174.823 176.300 0.214 0.000 1.303 198 R CA -0.482 55.667 56.100 0.083 0.000 0.989 198 R CB 0.319 30.679 30.300 0.101 0.000 1.208 198 R HN 0.407 nan 8.270 nan 0.000 0.461 199 I N 2.548 123.141 120.570 0.039 0.000 2.312 199 I HA 0.366 4.539 4.170 0.004 0.000 0.290 199 I C 0.205 176.473 176.117 0.251 0.000 1.008 199 I CA -0.581 60.843 61.300 0.207 0.000 1.226 199 I CB 0.798 38.822 38.000 0.041 0.000 1.371 199 I HN 0.392 nan 8.210 nan 0.000 0.468 200 W N 4.651 125.960 121.300 0.016 0.000 2.213 200 W HA 0.561 5.223 4.660 0.004 0.000 0.356 200 W C -0.073 176.487 176.519 0.069 0.000 1.273 200 W CA -0.453 56.954 57.345 0.103 0.000 1.391 200 W CB 2.030 31.586 29.460 0.160 0.000 1.187 200 W HN 0.341 nan 8.180 nan 0.000 0.649 201 T N -0.145 114.607 114.554 0.329 0.000 3.003 201 T HA -0.075 4.278 4.350 0.004 0.000 0.354 201 T C 0.397 175.188 174.700 0.151 0.000 1.651 201 T CA -0.636 61.579 62.100 0.192 0.000 1.103 201 T CB 1.353 70.303 68.868 0.137 0.000 1.450 201 T HN 0.507 nan 8.240 nan 0.000 0.484 202 D N 0.514 120.980 120.400 0.109 0.000 2.265 202 D HA 0.043 4.685 4.640 0.004 0.000 0.208 202 D C 1.598 177.942 176.300 0.073 0.000 0.977 202 D CA 1.876 55.927 54.000 0.085 0.000 0.871 202 D CB -0.238 40.598 40.800 0.061 0.000 0.925 202 D HN 1.145 nan 8.370 nan 0.000 0.485 203 G N -0.480 108.364 108.800 0.072 0.000 2.436 203 G HA2 -0.335 3.628 3.960 0.004 0.000 0.204 203 G HA3 -0.335 3.628 3.960 0.004 0.000 0.204 203 G C 1.189 176.114 174.900 0.041 0.000 1.026 203 G CA 0.728 45.863 45.100 0.059 0.000 0.658 203 G HN 0.400 nan 8.290 nan 0.000 0.499 204 S N -0.531 115.185 115.700 0.026 0.000 2.422 204 S HA -0.079 4.394 4.470 0.004 0.000 0.241 204 S C 0.935 175.543 174.600 0.014 0.000 1.076 204 S CA 2.194 60.393 58.200 -0.000 0.000 1.066 204 S CB -0.225 62.967 63.200 -0.013 0.000 0.890 204 S HN 1.354 nan 8.310 nan 0.000 0.465 205 V N 0.474 120.408 119.914 0.034 0.000 2.888 205 V HA 0.400 4.523 4.120 0.004 0.000 0.309 205 V C 0.291 176.417 176.094 0.054 0.000 1.114 205 V CA -0.640 61.684 62.300 0.041 0.000 0.940 205 V CB 1.416 33.262 31.823 0.038 0.000 1.021 205 V HN 0.429 nan 8.190 nan 0.000 0.426 206 T N 1.749 116.338 114.554 0.058 0.000 2.680 206 T HA 0.203 4.555 4.350 0.004 0.000 0.314 206 T C -1.815 172.934 174.700 0.081 0.000 1.045 206 T CA -0.354 61.789 62.100 0.071 0.000 1.025 206 T CB 1.050 69.963 68.868 0.075 0.000 1.000 206 T HN 0.474 nan 8.240 nan 0.000 0.535 207 P HA 0.129 nan 4.420 nan 0.000 0.217 207 P C 1.654 179.053 177.300 0.164 0.000 1.153 207 P CA -0.018 63.164 63.100 0.136 0.000 0.843 207 P CB -0.014 31.808 31.700 0.203 0.000 0.794 208 L N 0.200 121.588 121.223 0.275 0.000 2.156 208 L HA -0.047 4.296 4.340 0.004 0.000 0.208 208 L C 1.909 178.862 176.870 0.139 0.000 1.095 208 L CA 1.893 56.915 54.840 0.303 0.000 0.770 208 L CB -1.213 41.037 42.059 0.318 0.000 0.914 208 L HN -0.076 nan 8.230 nan 0.000 0.439 209 E N -0.598 119.661 120.200 0.097 0.000 2.106 209 E HA -0.180 4.173 4.350 0.004 0.000 0.192 209 E C 2.088 178.707 176.600 0.031 0.000 0.984 209 E CA 0.970 57.406 56.400 0.060 0.000 0.806 209 E CB -0.138 29.594 29.700 0.053 0.000 0.750 209 E HN 0.618 nan 8.360 nan 0.000 0.458 210 A N 1.720 124.552 122.820 0.020 0.000 1.828 210 A HA -0.168 4.154 4.320 0.004 0.000 0.215 210 A C 2.120 179.671 177.584 -0.056 0.000 1.203 210 A CA 1.071 53.101 52.037 -0.011 0.000 0.614 210 A CB -0.844 18.150 19.000 -0.010 0.000 0.844 210 A HN 0.256 nan 8.150 nan 0.000 0.445 211 L N 0.425 121.565 121.223 -0.137 0.000 2.661 211 L HA -0.184 4.158 4.340 0.004 0.000 0.236 211 L C 1.384 178.189 176.870 -0.108 0.000 1.176 211 L CA 2.006 56.721 54.840 -0.207 0.000 0.836 211 L CB -1.017 40.747 42.059 -0.492 0.000 0.960 211 L HN 0.516 nan 8.230 nan 0.000 0.455 212 N N -1.935 116.737 118.700 -0.047 0.000 2.414 212 N HA -0.060 4.683 4.740 0.004 0.000 0.189 212 N C 1.555 177.049 175.510 -0.026 0.000 1.039 212 N CA 0.707 53.740 53.050 -0.028 0.000 0.889 212 N CB -0.085 38.407 38.487 0.009 0.000 1.085 212 N HN 0.370 nan 8.380 nan 0.000 0.442 213 Q N 0.957 120.750 119.800 -0.011 0.000 2.152 213 Q HA -0.206 4.137 4.340 0.004 0.000 0.206 213 Q C 2.036 178.032 176.000 -0.007 0.000 0.985 213 Q CA 1.479 57.281 55.803 -0.002 0.000 0.863 213 Q CB -0.234 28.509 28.738 0.009 0.000 0.904 213 Q HN 0.378 nan 8.270 nan 0.000 0.422 214 A N 1.270 124.076 122.820 -0.022 0.000 1.836 214 A HA -0.200 4.122 4.320 0.004 0.000 0.215 214 A C 2.332 179.898 177.584 -0.031 0.000 1.214 214 A CA 2.144 54.165 52.037 -0.027 0.000 0.636 214 A CB -1.392 17.576 19.000 -0.054 0.000 0.847 214 A HN 0.376 nan 8.150 nan 0.000 0.451 215 V N -1.687 118.194 119.914 -0.054 0.000 3.099 215 V HA -0.189 3.934 4.120 0.004 0.000 0.269 215 V C 1.851 177.917 176.094 -0.047 0.000 1.150 215 V CA 2.815 65.079 62.300 -0.060 0.000 1.165 215 V CB -0.967 30.802 31.823 -0.089 0.000 0.756 215 V HN 0.624 nan 8.190 nan 0.000 0.527 216 E N 1.150 121.332 120.200 -0.031 0.000 2.099 216 E HA 0.063 4.415 4.350 0.004 0.000 0.191 216 E C 1.840 178.435 176.600 -0.008 0.000 0.962 216 E CA 1.310 57.696 56.400 -0.024 0.000 0.826 216 E CB -0.407 29.283 29.700 -0.017 0.000 0.788 216 E HN 0.595 nan 8.360 nan 0.000 0.461 217 I N 0.757 121.340 120.570 0.021 0.000 2.163 217 I HA -0.248 3.924 4.170 0.004 0.000 0.243 217 I C 2.403 178.582 176.117 0.103 0.000 1.085 217 I CA 1.050 62.395 61.300 0.075 0.000 1.347 217 I CB -0.361 37.704 38.000 0.109 0.000 1.044 217 I HN 0.165 nan 8.210 nan 0.000 0.408 218 L N 0.779 122.037 121.223 0.059 0.000 2.191 218 L HA -0.169 4.174 4.340 0.004 0.000 0.212 218 L C 2.482 179.346 176.870 -0.010 0.000 1.103 218 L CA 1.672 56.534 54.840 0.037 0.000 0.769 218 L CB -0.596 41.453 42.059 -0.017 0.000 0.908 218 L HN 0.126 nan 8.230 nan 0.000 0.438 219 R N -0.128 120.348 120.500 -0.040 0.000 2.173 219 R HA -0.086 4.257 4.340 0.004 0.000 0.208 219 R C 1.963 178.193 176.300 -0.118 0.000 1.035 219 R CA 1.219 57.271 56.100 -0.079 0.000 1.004 219 R CB -0.184 30.074 30.300 -0.070 0.000 0.917 219 R HN 0.602 nan 8.270 nan 0.000 0.462 220 E N -0.839 119.298 120.200 -0.104 0.000 2.418 220 E HA -0.155 4.198 4.350 0.004 0.000 0.197 220 E C 0.999 177.343 176.600 -0.427 0.000 1.026 220 E CA 0.575 56.865 56.400 -0.183 0.000 0.862 220 E CB 0.137 29.779 29.700 -0.097 0.000 0.799 220 E HN 0.393 nan 8.360 nan 0.000 0.518 221 H N -0.561 118.327 119.070 -0.305 0.000 2.557 221 H HA 0.066 4.625 4.556 0.005 0.000 0.281 221 H C 1.712 176.803 175.328 -0.394 0.000 0.990 221 H CA 0.149 55.950 56.048 -0.411 0.000 1.278 221 H CB 0.555 30.295 29.762 -0.036 0.000 1.451 221 H HN 0.174 nan 8.280 nan 0.000 0.516 222 L N 1.250 122.377 121.223 -0.160 0.000 2.549 222 L HA -0.087 4.255 4.340 0.004 0.000 0.230 222 L C 1.782 178.523 176.870 -0.215 0.000 1.162 222 L CA 1.067 55.763 54.840 -0.240 0.000 0.834 222 L CB -1.098 40.812 42.059 -0.248 0.000 0.947 222 L HN 0.213 nan 8.230 nan 0.000 0.452 223 T N -1.363 113.005 114.554 -0.309 0.000 2.942 223 T HA -0.123 4.229 4.350 0.004 0.000 0.265 223 T C 0.865 175.547 174.700 -0.029 0.000 1.062 223 T CA 0.570 62.530 62.100 -0.232 0.000 1.139 223 T CB -0.223 68.444 68.868 -0.334 0.000 0.883 223 T HN 0.176 nan 8.240 nan 0.000 0.468 224 Y N 0.501 120.942 120.300 0.235 0.000 2.922 224 Y HA 0.302 4.854 4.550 0.004 0.000 0.379 224 Y C 0.171 176.231 175.900 0.267 0.000 1.057 224 Y CA -1.406 56.819 58.100 0.208 0.000 1.687 224 Y CB -1.380 37.171 38.460 0.152 0.000 1.707 224 Y HN 0.154 nan 8.280 nan 0.000 0.462 225 F N -1.828 118.181 119.950 0.098 0.000 2.814 225 F HA 0.227 4.756 4.527 0.003 0.000 0.326 225 F C 1.631 177.457 175.800 0.043 0.000 1.159 225 F CA -0.451 57.587 58.000 0.064 0.000 1.234 225 F CB 0.348 39.368 39.000 0.034 0.000 1.016 225 F HN 0.055 nan 8.300 nan 0.000 0.510 226 S N 0.688 116.499 115.700 0.186 0.000 2.384 226 S HA -0.000 4.472 4.470 0.004 0.000 0.217 226 S C 0.782 175.425 174.600 0.072 0.000 1.041 226 S CA 0.323 58.592 58.200 0.116 0.000 0.948 226 S CB -0.299 62.958 63.200 0.095 0.000 0.872 226 S HN 0.543 nan 8.310 nan 0.000 0.512 227 N N 2.082 120.815 118.700 0.055 0.000 2.767 227 N HA 0.400 5.142 4.740 0.004 0.000 0.238 227 N C -2.783 172.735 175.510 0.014 0.000 1.083 227 N CA -1.264 51.804 53.050 0.032 0.000 0.964 227 N CB 0.758 39.261 38.487 0.026 0.000 1.252 227 N HN 0.149 nan 8.380 nan 0.000 0.512 228 P HA -0.024 nan 4.420 nan 0.000 0.272 228 P C -0.381 176.915 177.300 -0.008 0.000 1.239 228 P CA 0.041 63.139 63.100 -0.004 0.000 0.807 228 P CB 0.516 32.218 31.700 0.003 0.000 0.951 229 Q N 0.000 119.791 119.800 -0.014 0.000 2.315 229 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 229 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 229 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481