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 1iw7_1_B 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 55.298 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 -1.208 120.013 121.223 -0.005 0.000 2.145 2 L HA 0.453 4.777 4.340 -0.027 0.000 0.201 2 L C 1.146 178.012 176.870 -0.006 0.000 1.075 2 L CA 1.449 56.287 54.840 -0.005 0.000 0.773 2 L CB -0.864 41.192 42.059 -0.004 0.000 0.936 2 L HN 0.859 nan 8.230 nan 0.000 0.451 3 D N -0.482 119.913 120.400 -0.008 0.000 2.628 3 D HA 0.031 4.655 4.640 -0.027 0.000 0.258 3 D C 2.045 178.338 176.300 -0.012 0.000 1.165 3 D CA 1.040 55.034 54.000 -0.009 0.000 0.991 3 D CB 0.338 41.132 40.800 -0.009 0.000 1.104 3 D HN 0.156 nan 8.370 nan 0.000 0.438 4 S N -0.864 114.826 115.700 -0.015 0.000 2.439 4 S HA 0.026 4.480 4.470 -0.027 0.000 0.224 4 S C 1.627 176.213 174.600 -0.023 0.000 1.029 4 S CA 0.513 58.700 58.200 -0.022 0.000 0.946 4 S CB 0.058 63.243 63.200 -0.025 0.000 0.797 4 S HN 0.025 nan 8.310 nan 0.000 0.504 5 K N 1.301 121.690 120.400 -0.018 0.000 2.098 5 K HA 0.189 4.492 4.320 -0.027 0.000 0.203 5 K C 1.774 178.367 176.600 -0.012 0.000 1.051 5 K CA 0.578 56.855 56.287 -0.017 0.000 0.957 5 K CB -0.389 32.102 32.500 -0.014 0.000 0.738 5 K HN 0.154 nan 8.250 nan 0.000 0.447 6 L N 1.580 122.798 121.223 -0.008 0.000 2.265 6 L HA -0.034 4.290 4.340 -0.027 0.000 0.215 6 L C 1.570 178.438 176.870 -0.003 0.000 1.117 6 L CA 1.610 56.447 54.840 -0.004 0.000 0.782 6 L CB -0.304 41.753 42.059 -0.003 0.000 0.914 6 L HN 0.086 nan 8.230 nan 0.000 0.441 7 K N 0.133 120.529 120.400 -0.008 0.000 2.611 7 K HA 0.106 4.409 4.320 -0.027 0.000 0.193 7 K C 0.594 177.189 176.600 -0.009 0.000 1.026 7 K CA 0.277 56.559 56.287 -0.009 0.000 1.063 7 K CB -0.199 32.292 32.500 -0.015 0.000 0.839 7 K HN 0.373 nan 8.250 nan 0.000 0.505 8 A N 2.167 124.984 122.820 -0.005 0.000 2.448 8 A HA 0.176 4.480 4.320 -0.027 0.000 0.239 8 A C -2.160 175.434 177.584 0.018 0.000 1.080 8 A CA -0.978 51.059 52.037 -0.000 0.000 0.779 8 A CB -0.261 18.740 19.000 0.002 0.000 1.026 8 A HN 0.189 nan 8.150 nan 0.000 0.499 9 P HA 0.078 nan 4.420 nan 0.000 0.258 9 P C -0.687 176.670 177.300 0.095 0.000 1.172 9 P CA 0.340 63.479 63.100 0.066 0.000 0.762 9 P CB 0.249 32.002 31.700 0.087 0.000 0.764 10 V N 6.475 126.437 119.914 0.081 0.000 2.267 10 V HA 0.081 4.184 4.120 -0.027 0.000 0.254 10 V C 0.292 176.451 176.094 0.108 0.000 1.144 10 V CA -0.272 62.077 62.300 0.081 0.000 0.992 10 V CB -1.085 30.759 31.823 0.034 0.000 1.199 10 V HN 0.428 nan 8.190 nan 0.000 0.493 11 F N 5.474 125.440 119.950 0.027 0.000 2.512 11 F HA 0.281 4.791 4.527 -0.028 0.000 0.350 11 F C 1.092 176.919 175.800 0.046 0.000 1.212 11 F CA -0.112 57.917 58.000 0.049 0.000 1.099 11 F CB 0.408 39.440 39.000 0.054 0.000 1.238 11 F HN 0.508 nan 8.300 nan 0.000 0.600 12 T N 3.827 118.198 114.554 -0.307 0.000 2.875 12 T HA 0.722 5.056 4.350 -0.027 0.000 0.284 12 T C -0.660 173.807 174.700 -0.388 0.000 0.995 12 T CA -0.681 61.282 62.100 -0.229 0.000 1.060 12 T CB 1.360 70.131 68.868 -0.162 0.000 0.967 12 T HN 0.228 nan 8.240 nan 0.000 0.476 13 V N 3.933 123.701 119.914 -0.244 0.000 2.769 13 V HA 0.687 4.791 4.120 -0.027 0.000 0.312 13 V C 0.063 175.954 176.094 -0.339 0.000 1.061 13 V CA -1.064 61.038 62.300 -0.331 0.000 0.931 13 V CB 1.983 33.745 31.823 -0.100 0.000 1.010 13 V HN 0.921 nan 8.190 nan 0.000 0.433 14 R N 1.498 121.693 120.500 -0.510 0.000 2.539 14 R HA 0.545 4.868 4.340 -0.027 0.000 0.295 14 R C -1.210 174.743 176.300 -0.579 0.000 1.138 14 R CA -0.228 55.604 56.100 -0.447 0.000 0.936 14 R CB 1.911 31.966 30.300 -0.408 0.000 1.182 14 R HN 0.796 nan 8.270 nan 0.000 0.459 15 T N 2.484 116.788 114.554 -0.415 0.000 2.881 15 T HA 0.316 4.650 4.350 -0.027 0.000 0.291 15 T C -1.217 173.341 174.700 -0.236 0.000 0.990 15 T CA -0.596 61.275 62.100 -0.381 0.000 0.976 15 T CB 1.098 69.802 68.868 -0.273 0.000 0.970 15 T HN 0.350 nan 8.240 nan 0.000 0.438 16 Q N 3.024 122.690 119.800 -0.224 0.000 2.333 16 Q HA 0.578 4.902 4.340 -0.027 0.000 0.268 16 Q C 0.548 176.517 176.000 -0.052 0.000 1.007 16 Q CA -0.564 55.171 55.803 -0.113 0.000 0.810 16 Q CB 1.633 30.313 28.738 -0.096 0.000 1.264 16 Q HN 1.265 nan 8.270 nan 0.000 0.452 17 G N 2.250 111.034 108.800 -0.026 0.000 2.846 17 G HA2 -0.313 3.630 3.960 -0.027 0.000 0.660 17 G HA3 -0.313 3.630 3.960 -0.027 0.000 0.660 17 G C 0.369 175.276 174.900 0.010 0.000 1.464 17 G CA -0.325 44.778 45.100 0.005 0.000 0.891 17 G HN 0.733 nan 8.290 nan 0.000 0.552 18 R N 0.371 120.889 120.500 0.031 0.000 2.276 18 R HA 0.048 4.371 4.340 -0.027 0.000 0.203 18 R C 1.863 178.202 176.300 0.064 0.000 1.017 18 R CA 1.599 57.725 56.100 0.044 0.000 1.010 18 R CB 0.057 30.385 30.300 0.046 0.000 0.900 18 R HN 0.602 nan 8.270 nan 0.000 0.469 19 E N 0.652 120.894 120.200 0.071 0.000 2.022 19 E HA -0.020 4.313 4.350 -0.027 0.000 0.190 19 E C 0.185 176.827 176.600 0.070 0.000 0.973 19 E CA 0.818 57.279 56.400 0.103 0.000 0.816 19 E CB -0.168 29.611 29.700 0.132 0.000 0.781 19 E HN 0.257 nan 8.360 nan 0.000 0.456 20 Y N -0.243 119.928 120.300 -0.215 0.000 2.299 20 Y HA 0.488 5.023 4.550 -0.025 0.000 0.326 20 Y C -0.156 175.550 175.900 -0.323 0.000 1.164 20 Y CA -0.482 57.340 58.100 -0.462 0.000 1.234 20 Y CB 1.105 39.221 38.460 -0.574 0.000 1.219 20 Y HN 0.076 nan 8.280 nan 0.000 0.497 21 G N 5.692 114.246 108.800 -0.411 0.000 2.267 21 G HA2 0.184 4.127 3.960 -0.027 0.000 0.285 21 G HA3 0.184 4.127 3.960 -0.027 0.000 0.285 21 G C -1.833 172.574 174.900 -0.821 0.000 1.323 21 G CA -0.712 43.997 45.100 -0.652 0.000 1.306 21 G HN 0.662 nan 8.290 nan 0.000 0.617 22 E N 0.684 120.255 120.200 -1.048 0.000 2.349 22 E HA 0.544 4.878 4.350 -0.027 0.000 0.265 22 E C -1.068 174.966 176.600 -0.943 0.000 1.064 22 E CA -0.150 55.833 56.400 -0.695 0.000 0.886 22 E CB 1.500 30.869 29.700 -0.552 0.000 1.036 22 E HN 0.333 nan 8.360 nan 0.000 0.413 23 F N 0.978 120.813 119.950 -0.193 0.000 2.671 23 F HA 0.245 4.754 4.527 -0.029 0.000 0.332 23 F C -0.496 175.115 175.800 -0.315 0.000 1.189 23 F CA -0.814 56.996 58.000 -0.315 0.000 0.988 23 F CB 1.229 40.138 39.000 -0.152 0.000 1.258 23 F HN 0.094 nan 8.300 nan 0.000 0.471 24 V N 4.401 124.134 119.914 -0.301 0.000 2.732 24 V HA 0.636 4.740 4.120 -0.027 0.000 0.310 24 V C -0.670 175.285 176.094 -0.231 0.000 1.053 24 V CA -0.920 61.266 62.300 -0.191 0.000 0.957 24 V CB 2.265 33.994 31.823 -0.157 0.000 1.018 24 V HN 0.648 nan 8.190 nan 0.000 0.452 25 L N 4.009 125.197 121.223 -0.058 0.000 2.753 25 L HA 0.592 4.915 4.340 -0.027 0.000 0.259 25 L C -1.031 175.869 176.870 0.051 0.000 0.958 25 L CA 0.083 54.940 54.840 0.028 0.000 0.955 25 L CB 1.127 43.274 42.059 0.147 0.000 1.317 25 L HN 0.900 nan 8.230 nan 0.000 0.436 26 E N 5.141 125.363 120.200 0.037 0.000 2.430 26 E HA 0.625 4.959 4.350 -0.027 0.000 0.279 26 E C -3.125 173.489 176.600 0.023 0.000 1.003 26 E CA -1.896 54.523 56.400 0.032 0.000 0.801 26 E CB 2.467 32.182 29.700 0.026 0.000 1.313 26 E HN 0.234 nan 8.360 nan 0.000 0.459 27 P HA 0.470 nan 4.420 nan 0.000 0.276 27 P C -0.780 176.519 177.300 -0.002 0.000 1.252 27 P CA -0.474 62.631 63.100 0.008 0.000 0.802 27 P CB 0.644 32.343 31.700 -0.002 0.000 1.035 28 L N 0.778 122.002 121.223 0.001 0.000 2.436 28 L HA 0.337 4.660 4.340 -0.027 0.000 0.268 28 L C 0.541 177.385 176.870 -0.042 0.000 0.974 28 L CA -0.990 53.834 54.840 -0.026 0.000 0.826 28 L CB 1.948 44.048 42.059 0.068 0.000 1.291 28 L HN 0.291 nan 8.230 nan 0.000 0.406 29 E N 1.383 121.471 120.200 -0.186 0.000 2.455 29 E HA 0.002 4.336 4.350 -0.027 0.000 0.259 29 E C -0.037 176.622 176.600 0.098 0.000 1.245 29 E CA -0.193 56.135 56.400 -0.120 0.000 1.013 29 E CB 0.422 29.955 29.700 -0.279 0.000 0.978 29 E HN 0.354 nan 8.360 nan 0.000 0.479 30 R N -0.276 120.310 120.500 0.143 0.000 2.501 30 R HA -0.016 4.307 4.340 -0.027 0.000 0.319 30 R C 0.742 177.218 176.300 0.294 0.000 0.913 30 R CA 1.310 57.524 56.100 0.190 0.000 1.104 30 R CB -0.624 29.756 30.300 0.133 0.000 0.901 30 R HN 0.709 nan 8.270 nan 0.000 0.407 31 G N 3.742 112.664 108.800 0.204 0.000 2.273 31 G HA2 -0.302 3.642 3.960 -0.027 0.000 0.280 31 G HA3 -0.302 3.642 3.960 -0.027 0.000 0.280 31 G C 0.092 175.046 174.900 0.090 0.000 1.047 31 G CA 0.338 45.516 45.100 0.128 0.000 0.869 31 G HN 0.630 nan 8.290 nan 0.000 0.502 32 F N 0.021 119.987 119.950 0.026 0.000 2.453 32 F HA 0.274 4.786 4.527 -0.026 0.000 0.284 32 F C 2.700 178.506 175.800 0.010 0.000 1.065 32 F CA 1.335 59.344 58.000 0.014 0.000 1.411 32 F CB -0.487 38.521 39.000 0.013 0.000 1.131 32 F HN 0.205 nan 8.300 nan 0.000 0.582 33 G N 0.389 109.321 108.800 0.220 0.000 2.505 33 G HA2 -0.263 3.681 3.960 -0.027 0.000 0.220 33 G HA3 -0.263 3.681 3.960 -0.027 0.000 0.220 33 G C 1.714 176.651 174.900 0.061 0.000 1.145 33 G CA 1.707 46.892 45.100 0.141 0.000 0.761 33 G HN 0.240 nan 8.290 nan 0.000 0.571 34 V N 0.670 120.637 119.914 0.087 0.000 2.261 34 V HA -0.184 3.920 4.120 -0.027 0.000 0.246 34 V C 3.073 179.094 176.094 -0.122 0.000 1.047 34 V CA 2.361 64.701 62.300 0.067 0.000 1.015 34 V CB -1.280 30.626 31.823 0.138 0.000 0.642 34 V HN 0.383 nan 8.190 nan 0.000 0.446 35 T N 0.535 115.013 114.554 -0.126 0.000 2.737 35 T HA -0.177 4.157 4.350 -0.027 0.000 0.269 35 T C 1.779 176.369 174.700 -0.183 0.000 1.040 35 T CA 1.744 63.718 62.100 -0.209 0.000 1.142 35 T CB -0.274 68.340 68.868 -0.423 0.000 0.861 35 T HN 0.291 nan 8.240 nan 0.000 0.456 36 L N 0.015 121.156 121.223 -0.136 0.000 2.062 36 L HA 0.166 4.489 4.340 -0.027 0.000 0.202 36 L C 3.124 179.850 176.870 -0.240 0.000 1.079 36 L CA 1.101 55.874 54.840 -0.111 0.000 0.755 36 L CB -1.208 40.848 42.059 -0.005 0.000 0.913 36 L HN 0.308 nan 8.230 nan 0.000 0.445 37 G N 0.143 108.712 108.800 -0.385 0.000 2.556 37 G HA2 -0.390 3.554 3.960 -0.027 0.000 0.220 37 G HA3 -0.390 3.554 3.960 -0.027 0.000 0.220 37 G C 1.347 175.692 174.900 -0.925 0.000 1.156 37 G CA 1.393 46.058 45.100 -0.725 0.000 0.766 37 G HN 0.421 nan 8.290 nan 0.000 0.583 38 N N 0.870 119.003 118.700 -0.945 0.000 2.025 38 N HA -0.086 4.637 4.740 -0.027 0.000 0.194 38 N C -0.253 175.142 175.510 -0.192 0.000 1.044 38 N CA 1.431 54.206 53.050 -0.459 0.000 0.851 38 N CB -0.333 38.044 38.487 -0.183 0.000 1.036 38 N HN 0.182 nan 8.380 nan 0.000 0.422 39 P HA -0.083 nan 4.420 nan 0.000 0.216 39 P C 1.479 178.732 177.300 -0.078 0.000 1.153 39 P CA 0.952 63.997 63.100 -0.091 0.000 0.848 39 P CB -0.023 31.628 31.700 -0.081 0.000 0.787 40 L N -0.835 120.327 121.223 -0.102 0.000 2.079 40 L HA -0.192 4.132 4.340 -0.027 0.000 0.210 40 L C 2.762 179.616 176.870 -0.027 0.000 1.081 40 L CA 1.487 56.286 54.840 -0.067 0.000 0.752 40 L CB -0.682 41.329 42.059 -0.079 0.000 0.896 40 L HN -0.034 nan 8.230 nan 0.000 0.433 41 R N 0.699 121.184 120.500 -0.025 0.000 2.075 41 R HA -0.130 4.194 4.340 -0.027 0.000 0.232 41 R C 2.385 178.721 176.300 0.060 0.000 1.126 41 R CA 1.164 57.304 56.100 0.067 0.000 0.963 41 R CB -0.062 30.334 30.300 0.160 0.000 0.858 41 R HN 0.291 nan 8.270 nan 0.000 0.435 42 R N 0.108 120.625 120.500 0.028 0.000 2.148 42 R HA -0.045 4.278 4.340 -0.027 0.000 0.227 42 R C 2.123 178.433 176.300 0.017 0.000 1.103 42 R CA 0.993 57.108 56.100 0.025 0.000 0.983 42 R CB -0.064 30.239 30.300 0.005 0.000 0.874 42 R HN 0.266 nan 8.270 nan 0.000 0.451 43 I N 0.615 121.186 120.570 0.003 0.000 2.296 43 I HA -0.162 3.992 4.170 -0.027 0.000 0.242 43 I C 2.268 178.402 176.117 0.029 0.000 1.087 43 I CA 1.072 62.374 61.300 0.003 0.000 1.393 43 I CB -1.105 36.886 38.000 -0.014 0.000 1.093 43 I HN 0.132 nan 8.210 nan 0.000 0.421 44 L N 0.348 121.592 121.223 0.035 0.000 2.197 44 L HA -0.223 4.101 4.340 -0.027 0.000 0.215 44 L C 2.429 179.344 176.870 0.076 0.000 1.095 44 L CA 1.342 56.216 54.840 0.056 0.000 0.764 44 L CB -0.371 41.732 42.059 0.074 0.000 0.897 44 L HN 0.235 nan 8.230 nan 0.000 0.436 45 L N -2.254 119.013 121.223 0.075 0.000 2.298 45 L HA 0.012 4.335 4.340 -0.027 0.000 0.209 45 L C 2.382 179.306 176.870 0.089 0.000 1.084 45 L CA 0.821 55.712 54.840 0.084 0.000 0.816 45 L CB -0.175 41.929 42.059 0.076 0.000 0.967 45 L HN 0.249 nan 8.230 nan 0.000 0.460 46 S N -2.233 113.512 115.700 0.075 0.000 2.591 46 S HA 0.059 4.513 4.470 -0.027 0.000 0.235 46 S C 1.880 176.526 174.600 0.076 0.000 1.074 46 S CA 0.353 58.602 58.200 0.081 0.000 0.925 46 S CB 0.058 63.296 63.200 0.064 0.000 0.818 46 S HN 0.162 nan 8.310 nan 0.000 0.535 47 S N 1.937 117.671 115.700 0.056 0.000 2.425 47 S HA 0.332 4.785 4.470 -0.027 0.000 0.225 47 S C 0.754 175.383 174.600 0.049 0.000 1.024 47 S CA 0.059 58.291 58.200 0.053 0.000 0.951 47 S CB -0.516 62.712 63.200 0.047 0.000 0.796 47 S HN 0.452 nan 8.310 nan 0.000 0.498 48 I N 4.259 124.859 120.570 0.049 0.000 2.691 48 I HA 0.053 4.206 4.170 -0.027 0.000 0.288 48 I C -2.349 173.796 176.117 0.047 0.000 1.143 48 I CA -1.765 59.561 61.300 0.042 0.000 1.364 48 I CB -0.056 37.972 38.000 0.047 0.000 1.435 48 I HN 0.021 nan 8.210 nan 0.000 0.551 49 P HA 0.081 nan 4.420 nan 0.000 0.271 49 P C 0.230 177.535 177.300 0.010 0.000 1.228 49 P CA -0.031 63.068 63.100 -0.001 0.000 0.797 49 P CB 0.584 32.268 31.700 -0.027 0.000 0.914 50 G N -1.225 107.564 108.800 -0.017 0.000 2.554 50 G HA2 0.640 4.584 3.960 -0.027 0.000 0.306 50 G HA3 0.640 4.584 3.960 -0.027 0.000 0.306 50 G C -1.707 173.200 174.900 0.012 0.000 1.320 50 G CA -0.475 44.648 45.100 0.037 0.000 0.800 50 G HN 0.638 nan 8.290 nan 0.000 0.481 51 T N -2.981 111.664 114.554 0.153 0.000 2.971 51 T HA 0.897 5.230 4.350 -0.027 0.000 0.304 51 T C -0.531 174.380 174.700 0.352 0.000 1.038 51 T CA 0.069 62.293 62.100 0.207 0.000 1.007 51 T CB 1.579 70.273 68.868 -0.291 0.000 1.055 51 T HN 2.261 nan 8.240 nan 0.000 0.451 52 A N 2.190 125.319 122.820 0.514 0.000 2.604 52 A HA 0.709 5.012 4.320 -0.027 0.000 0.295 52 A C -0.443 177.191 177.584 0.084 0.000 1.067 52 A CA -0.935 51.163 52.037 0.102 0.000 0.683 52 A CB 1.281 20.140 19.000 -0.236 0.000 1.281 52 A HN 1.105 nan 8.150 nan 0.000 0.407 53 V N 1.333 121.249 119.914 0.002 0.000 2.644 53 V HA 0.125 4.229 4.120 -0.027 0.000 0.305 53 V C 1.271 177.337 176.094 -0.047 0.000 1.053 53 V CA 1.569 63.867 62.300 -0.003 0.000 1.186 53 V CB 0.806 32.619 31.823 -0.017 0.000 0.895 53 V HN 1.038 nan 8.190 nan 0.000 0.490 54 T N 2.356 116.893 114.554 -0.028 0.000 2.959 54 T HA 0.223 4.556 4.350 -0.027 0.000 0.254 54 T C 0.390 174.990 174.700 -0.166 0.000 1.003 54 T CA 0.788 62.806 62.100 -0.136 0.000 0.950 54 T CB 0.236 69.050 68.868 -0.091 0.000 1.090 54 T HN 0.693 nan 8.240 nan 0.000 0.503 55 S N -0.185 115.477 115.700 -0.063 0.000 2.567 55 S HA 0.683 5.137 4.470 -0.027 0.000 0.270 55 S C -2.035 172.579 174.600 0.024 0.000 1.152 55 S CA -0.500 57.683 58.200 -0.027 0.000 0.835 55 S CB 1.610 64.789 63.200 -0.035 0.000 1.115 55 S HN -0.022 nan 8.310 nan 0.000 0.459 56 V N 3.226 123.170 119.914 0.049 0.000 2.888 56 V HA 0.575 4.678 4.120 -0.027 0.000 0.309 56 V C -1.726 174.447 176.094 0.132 0.000 1.114 56 V CA -0.668 61.681 62.300 0.081 0.000 0.940 56 V CB 1.951 33.800 31.823 0.044 0.000 1.021 56 V HN 0.866 nan 8.190 nan 0.000 0.426 57 Y N 5.080 125.390 120.300 0.017 0.000 2.327 57 Y HA 0.690 5.223 4.550 -0.028 0.000 0.325 57 Y C -0.864 175.042 175.900 0.010 0.000 0.999 57 Y CA -0.941 57.165 58.100 0.010 0.000 1.195 57 Y CB 1.088 39.554 38.460 0.011 0.000 1.132 57 Y HN 0.469 nan 8.280 nan 0.000 0.455 58 I N 6.286 126.495 120.570 -0.601 0.000 2.428 58 I HA 0.163 4.317 4.170 -0.027 0.000 0.296 58 I C 1.257 176.946 176.117 -0.713 0.000 0.985 58 I CA -0.538 60.479 61.300 -0.472 0.000 1.260 58 I CB 1.476 39.316 38.000 -0.267 0.000 1.389 58 I HN 0.905 nan 8.210 nan 0.000 0.484 59 E N 4.552 124.535 120.200 -0.362 0.000 2.237 59 E HA -0.308 4.026 4.350 -0.027 0.000 0.249 59 E C 0.106 176.574 176.600 -0.220 0.000 1.035 59 E CA 2.230 58.507 56.400 -0.204 0.000 0.992 59 E CB -0.141 29.503 29.700 -0.094 0.000 0.899 59 E HN 0.619 nan 8.360 nan 0.000 0.525 60 D N 0.183 120.483 120.400 -0.168 0.000 2.369 60 D HA 0.143 4.767 4.640 -0.027 0.000 0.211 60 D C -0.217 175.994 176.300 -0.148 0.000 1.077 60 D CA 0.004 53.933 54.000 -0.119 0.000 0.842 60 D CB 0.822 41.579 40.800 -0.072 0.000 0.947 60 D HN -0.001 nan 8.370 nan 0.000 0.509 61 V N 2.304 122.093 119.914 -0.209 0.000 2.555 61 V HA -0.003 4.100 4.120 -0.027 0.000 0.286 61 V C 1.308 177.298 176.094 -0.174 0.000 1.044 61 V CA -0.008 62.184 62.300 -0.180 0.000 1.026 61 V CB 1.285 33.005 31.823 -0.172 0.000 0.981 61 V HN -0.016 nan 8.190 nan 0.000 0.480 62 L N 3.058 124.191 121.223 -0.150 0.000 2.445 62 L HA 0.437 4.761 4.340 -0.027 0.000 0.207 62 L C 0.828 177.730 176.870 0.054 0.000 1.053 62 L CA 0.781 55.565 54.840 -0.094 0.000 0.841 62 L CB -0.813 41.121 42.059 -0.208 0.000 1.074 62 L HN 0.553 nan 8.230 nan 0.000 0.479 63 H N 0.041 119.110 119.070 -0.001 0.000 2.559 63 H HA 0.343 4.883 4.556 -0.027 0.000 0.343 63 H C 0.446 175.725 175.328 -0.081 0.000 1.209 63 H CA -0.787 55.265 56.048 0.007 0.000 1.287 63 H CB 1.233 31.055 29.762 0.100 0.000 1.650 63 H HN 0.072 nan 8.280 nan 0.000 0.567 64 E N 0.564 120.718 120.200 -0.077 0.000 2.150 64 E HA -0.071 4.263 4.350 -0.027 0.000 0.193 64 E C 0.249 176.537 176.600 -0.520 0.000 0.985 64 E CA 0.810 56.946 56.400 -0.440 0.000 0.814 64 E CB 0.103 29.290 29.700 -0.855 0.000 0.752 64 E HN 0.418 nan 8.360 nan 0.000 0.466 65 F N 0.198 120.193 119.950 0.075 0.000 2.660 65 F HA 0.242 4.750 4.527 -0.032 0.000 0.297 65 F C 0.600 176.427 175.800 0.044 0.000 1.132 65 F CA -0.512 57.518 58.000 0.051 0.000 1.372 65 F CB 0.629 39.657 39.000 0.047 0.000 1.003 65 F HN -0.224 nan 8.300 nan 0.000 0.524 66 S N -0.311 115.464 115.700 0.126 0.000 2.693 66 S HA 0.464 4.917 4.470 -0.027 0.000 0.276 66 S C 0.189 174.808 174.600 0.032 0.000 1.192 66 S CA -0.504 57.739 58.200 0.072 0.000 0.994 66 S CB 1.642 64.851 63.200 0.014 0.000 1.012 66 S HN 0.181 nan 8.310 nan 0.000 0.550 67 T N 1.088 115.652 114.554 0.016 0.000 2.841 67 T HA 0.621 4.954 4.350 -0.027 0.000 0.283 67 T C -0.887 173.803 174.700 -0.017 0.000 1.000 67 T CA -0.670 61.431 62.100 0.002 0.000 0.977 67 T CB 0.101 68.976 68.868 0.012 0.000 0.979 67 T HN 0.407 nan 8.240 nan 0.000 0.446 68 I N 6.516 127.069 120.570 -0.027 0.000 2.331 68 I HA 0.351 4.505 4.170 -0.027 0.000 0.292 68 I C -2.077 174.023 176.117 -0.028 0.000 0.998 68 I CA -2.576 58.703 61.300 -0.037 0.000 1.267 68 I CB 1.709 39.679 38.000 -0.050 0.000 1.386 68 I HN 0.463 nan 8.210 nan 0.000 0.476 69 P HA 0.051 nan 4.420 nan 0.000 0.267 69 P C 0.869 178.156 177.300 -0.021 0.000 1.200 69 P CA 0.544 63.633 63.100 -0.020 0.000 0.772 69 P CB 0.608 32.297 31.700 -0.019 0.000 0.855 70 G N 0.771 109.562 108.800 -0.016 0.000 2.189 70 G HA2 -0.223 3.721 3.960 -0.027 0.000 0.267 70 G HA3 -0.223 3.721 3.960 -0.027 0.000 0.267 70 G C -0.038 174.851 174.900 -0.019 0.000 0.975 70 G CA 0.156 45.247 45.100 -0.016 0.000 0.644 70 G HN 0.529 nan 8.290 nan 0.000 0.537 71 V N 1.392 121.292 119.914 -0.022 0.000 2.326 71 V HA 0.384 4.487 4.120 -0.027 0.000 0.281 71 V C 1.431 177.512 176.094 -0.021 0.000 1.015 71 V CA 0.055 62.338 62.300 -0.028 0.000 0.823 71 V CB 1.397 33.196 31.823 -0.040 0.000 1.009 71 V HN 0.355 nan 8.190 nan 0.000 0.436 72 K N 3.410 123.800 120.400 -0.016 0.000 1.987 72 K HA -0.133 4.171 4.320 -0.027 0.000 0.216 72 K C 1.006 177.601 176.600 -0.010 0.000 1.051 72 K CA 1.486 57.769 56.287 -0.007 0.000 0.942 72 K CB 0.185 32.687 32.500 0.003 0.000 0.722 72 K HN 0.830 nan 8.250 nan 0.000 0.444 73 E N 1.589 121.776 120.200 -0.022 0.000 2.425 73 E HA -0.053 4.280 4.350 -0.027 0.000 0.258 73 E C -0.553 176.037 176.600 -0.017 0.000 1.151 73 E CA 0.132 56.520 56.400 -0.021 0.000 0.958 73 E CB 0.296 29.972 29.700 -0.040 0.000 0.968 73 E HN 0.275 nan 8.360 nan 0.000 0.451 74 D N -0.678 119.717 120.400 -0.007 0.000 2.217 74 D HA 0.143 4.766 4.640 -0.027 0.000 0.248 74 D C 0.990 177.281 176.300 -0.014 0.000 1.008 74 D CA -0.682 53.318 54.000 -0.001 0.000 0.914 74 D CB 1.501 42.315 40.800 0.024 0.000 1.182 74 D HN 0.089 nan 8.370 nan 0.000 0.451 75 V N 2.227 122.127 119.914 -0.025 0.000 2.370 75 V HA -0.247 3.856 4.120 -0.027 0.000 0.252 75 V C 2.089 178.150 176.094 -0.054 0.000 1.068 75 V CA 1.575 63.845 62.300 -0.049 0.000 1.061 75 V CB -0.498 31.283 31.823 -0.070 0.000 0.656 75 V HN 0.588 nan 8.190 nan 0.000 0.455 76 V N -0.287 119.601 119.914 -0.044 0.000 2.515 76 V HA -0.236 3.867 4.120 -0.027 0.000 0.250 76 V C 2.337 178.425 176.094 -0.011 0.000 1.058 76 V CA 2.140 64.415 62.300 -0.041 0.000 1.064 76 V CB -0.555 31.273 31.823 0.009 0.000 0.675 76 V HN 0.684 nan 8.190 nan 0.000 0.461 77 E N 0.152 120.351 120.200 -0.002 0.000 2.170 77 E HA -0.093 4.241 4.350 -0.027 0.000 0.191 77 E C 2.137 178.733 176.600 -0.006 0.000 0.981 77 E CA 0.731 57.133 56.400 0.002 0.000 0.830 77 E CB -0.002 29.701 29.700 0.005 0.000 0.775 77 E HN 0.635 nan 8.360 nan 0.000 0.470 78 I N 1.523 122.083 120.570 -0.017 0.000 2.193 78 I HA -0.214 3.940 4.170 -0.027 0.000 0.240 78 I C 2.619 178.735 176.117 -0.001 0.000 1.084 78 I CA 0.958 62.248 61.300 -0.017 0.000 1.365 78 I CB -0.542 37.441 38.000 -0.028 0.000 1.064 78 I HN 0.229 nan 8.210 nan 0.000 0.410 79 I N -0.783 119.779 120.570 -0.012 0.000 2.700 79 I HA -0.219 3.934 4.170 -0.027 0.000 0.261 79 I C 2.299 178.417 176.117 0.001 0.000 1.219 79 I CA 1.433 62.728 61.300 -0.007 0.000 1.463 79 I CB -0.355 37.625 38.000 -0.033 0.000 1.092 79 I HN 0.133 nan 8.210 nan 0.000 0.452 80 L N 1.391 122.616 121.223 0.003 0.000 2.068 80 L HA -0.058 4.265 4.340 -0.027 0.000 0.204 80 L C 2.220 179.102 176.870 0.020 0.000 1.076 80 L CA 1.768 56.616 54.840 0.013 0.000 0.753 80 L CB -0.702 41.365 42.059 0.014 0.000 0.910 80 L HN 0.213 nan 8.230 nan 0.000 0.439 81 N N -0.919 117.794 118.700 0.021 0.000 2.205 81 N HA -0.181 4.542 4.740 -0.027 0.000 0.186 81 N C 1.761 177.296 175.510 0.043 0.000 1.015 81 N CA 1.112 54.181 53.050 0.032 0.000 0.862 81 N CB -0.197 38.305 38.487 0.025 0.000 0.986 81 N HN 0.248 nan 8.380 nan 0.000 0.429 82 L N 0.371 121.619 121.223 0.041 0.000 2.201 82 L HA -0.100 4.223 4.340 -0.027 0.000 0.212 82 L C 1.805 178.687 176.870 0.020 0.000 1.105 82 L CA 0.985 55.852 54.840 0.044 0.000 0.775 82 L CB -0.162 41.926 42.059 0.047 0.000 0.913 82 L HN 0.142 nan 8.230 nan 0.000 0.440 83 K N -0.332 120.077 120.400 0.016 0.000 2.283 83 K HA -0.190 4.114 4.320 -0.027 0.000 0.202 83 K C 1.806 178.415 176.600 0.015 0.000 1.048 83 K CA 0.796 57.087 56.287 0.007 0.000 0.948 83 K CB 0.046 32.558 32.500 0.020 0.000 0.742 83 K HN 0.063 nan 8.250 nan 0.000 0.458 84 E N 0.712 120.928 120.200 0.026 0.000 2.371 84 E HA -0.023 4.311 4.350 -0.027 0.000 0.194 84 E C -0.236 176.384 176.600 0.033 0.000 1.012 84 E CA 0.049 56.468 56.400 0.032 0.000 0.860 84 E CB 0.149 29.874 29.700 0.041 0.000 0.811 84 E HN 0.033 nan 8.360 nan 0.000 0.502 85 L N 1.010 122.249 121.223 0.027 0.000 2.418 85 L HA 0.182 4.505 4.340 -0.027 0.000 0.274 85 L C -0.621 176.251 176.870 0.003 0.000 1.135 85 L CA -0.082 54.767 54.840 0.015 0.000 0.870 85 L CB 1.104 43.156 42.059 -0.012 0.000 1.154 85 L HN -0.137 nan 8.230 nan 0.000 0.462 86 V N 7.673 127.591 119.914 0.007 0.000 2.334 86 V HA 0.634 4.738 4.120 -0.027 0.000 0.281 86 V C -0.310 175.773 176.094 -0.019 0.000 1.016 86 V CA -0.093 62.207 62.300 0.001 0.000 0.832 86 V CB 1.509 33.341 31.823 0.015 0.000 0.999 86 V HN 0.809 nan 8.190 nan 0.000 0.439 87 V N 4.763 124.651 119.914 -0.043 0.000 3.193 87 V HA 0.801 4.905 4.120 -0.027 0.000 0.320 87 V C -0.371 175.630 176.094 -0.155 0.000 1.112 87 V CA -1.001 61.265 62.300 -0.057 0.000 1.026 87 V CB 1.941 33.764 31.823 0.001 0.000 1.128 87 V HN 1.007 nan 8.190 nan 0.000 0.452 88 R N 1.580 121.994 120.500 -0.144 0.000 2.512 88 R HA 0.489 4.813 4.340 -0.027 0.000 0.291 88 R C -2.144 174.087 176.300 -0.115 0.000 1.097 88 R CA -0.371 55.590 56.100 -0.232 0.000 0.940 88 R CB 1.589 31.830 30.300 -0.097 0.000 1.198 88 R HN 0.808 nan 8.270 nan 0.000 0.429 89 F N 2.854 122.804 119.950 0.000 0.000 2.507 89 F HA 0.425 4.935 4.527 -0.027 0.000 0.327 89 F C 1.099 176.897 175.800 -0.004 0.000 1.068 89 F CA -1.284 56.713 58.000 -0.005 0.000 0.965 89 F CB 0.746 39.738 39.000 -0.012 0.000 1.192 89 F HN 0.338 nan 8.300 nan 0.000 0.476 90 L N 1.474 122.820 121.223 0.206 0.000 2.131 90 L HA 0.120 4.444 4.340 -0.027 0.000 0.206 90 L C 0.003 176.931 176.870 0.097 0.000 1.087 90 L CA 1.145 56.050 54.840 0.109 0.000 0.767 90 L CB -0.315 41.790 42.059 0.076 0.000 0.917 90 L HN 0.948 nan 8.230 nan 0.000 0.441 91 N N -4.438 114.328 118.700 0.111 0.000 2.610 91 N HA 0.358 5.082 4.740 -0.027 0.000 0.264 91 N C -2.400 173.151 175.510 0.069 0.000 1.348 91 N CA -1.517 51.575 53.050 0.071 0.000 0.819 91 N CB 0.787 39.297 38.487 0.038 0.000 1.521 91 N HN -0.409 nan 8.380 nan 0.000 0.497 92 P HA -0.264 nan 4.420 nan 0.000 0.219 92 P C 0.968 178.267 177.300 -0.001 0.000 1.158 92 P CA 1.816 64.930 63.100 0.025 0.000 0.895 92 P CB 0.052 31.758 31.700 0.010 0.000 0.792 93 S N -1.430 114.263 115.700 -0.012 0.000 2.423 93 S HA -0.155 4.298 4.470 -0.027 0.000 0.238 93 S C 0.767 175.318 174.600 -0.081 0.000 1.028 93 S CA 0.933 59.110 58.200 -0.038 0.000 1.000 93 S CB -0.864 62.317 63.200 -0.032 0.000 0.797 93 S HN 0.039 nan 8.310 nan 0.000 0.487 94 L N 1.738 122.903 121.223 -0.097 0.000 2.449 94 L HA 0.332 4.655 4.340 -0.027 0.000 0.255 94 L C 1.039 177.730 176.870 -0.297 0.000 1.167 94 L CA 0.136 54.813 54.840 -0.272 0.000 1.090 94 L CB 0.424 42.257 42.059 -0.377 0.000 1.385 94 L HN 0.040 nan 8.230 nan 0.000 0.411 95 Q N -0.012 119.671 119.800 -0.195 0.000 2.061 95 Q HA 0.055 4.379 4.340 -0.027 0.000 0.195 95 Q C 0.758 176.660 176.000 -0.164 0.000 0.967 95 Q CA 0.979 56.713 55.803 -0.116 0.000 0.829 95 Q CB 0.477 29.171 28.738 -0.074 0.000 0.900 95 Q HN 0.498 nan 8.270 nan 0.000 0.450 96 T N 0.015 114.450 114.554 -0.198 0.000 2.864 96 T HA 0.527 4.860 4.350 -0.027 0.000 0.299 96 T C -1.362 173.205 174.700 -0.222 0.000 1.011 96 T CA -0.692 61.307 62.100 -0.167 0.000 0.975 96 T CB 0.843 69.659 68.868 -0.087 0.000 0.962 96 T HN -0.114 nan 8.240 nan 0.000 0.448 97 V N 5.550 125.299 119.914 -0.276 0.000 2.384 97 V HA 0.456 4.560 4.120 -0.027 0.000 0.287 97 V C 0.527 176.559 176.094 -0.104 0.000 1.020 97 V CA -0.753 61.402 62.300 -0.241 0.000 0.850 97 V CB 1.747 33.335 31.823 -0.390 0.000 0.987 97 V HN 0.986 nan 8.190 nan 0.000 0.436 98 T N 6.615 121.129 114.554 -0.066 0.000 2.728 98 T HA 0.470 4.804 4.350 -0.027 0.000 0.296 98 T C -0.263 174.440 174.700 0.004 0.000 0.940 98 T CA -0.243 61.846 62.100 -0.018 0.000 1.013 98 T CB 0.690 69.555 68.868 -0.004 0.000 0.912 98 T HN 0.229 nan 8.240 nan 0.000 0.484 99 L N 4.423 125.648 121.223 0.004 0.000 2.305 99 L HA 0.455 4.778 4.340 -0.027 0.000 0.281 99 L C -0.242 176.765 176.870 0.228 0.000 1.085 99 L CA -0.067 54.793 54.840 0.032 0.000 0.813 99 L CB 0.625 42.541 42.059 -0.238 0.000 1.157 99 L HN 0.548 nan 8.230 nan 0.000 0.436 100 L N 5.096 126.491 121.223 0.286 0.000 2.322 100 L HA 0.683 5.006 4.340 -0.027 0.000 0.279 100 L C -0.627 176.411 176.870 0.281 0.000 1.036 100 L CA -0.381 54.616 54.840 0.263 0.000 0.807 100 L CB 1.733 43.873 42.059 0.135 0.000 1.226 100 L HN 0.496 nan 8.230 nan 0.000 0.433 101 L N 3.332 124.609 121.223 0.090 0.000 2.545 101 L HA 0.546 4.869 4.340 -0.027 0.000 0.258 101 L C -1.604 175.193 176.870 -0.120 0.000 0.942 101 L CA -0.509 54.229 54.840 -0.170 0.000 0.855 101 L CB 1.957 43.551 42.059 -0.775 0.000 1.374 101 L HN 0.631 nan 8.230 nan 0.000 0.411 102 K N 4.071 124.397 120.400 -0.122 0.000 2.616 102 K HA 0.804 5.108 4.320 -0.027 0.000 0.255 102 K C -2.219 174.332 176.600 -0.083 0.000 0.995 102 K CA -0.262 55.977 56.287 -0.079 0.000 0.860 102 K CB 1.971 34.452 32.500 -0.032 0.000 1.264 102 K HN 0.727 nan 8.250 nan 0.000 0.451 103 A N 3.905 126.675 122.820 -0.084 0.000 2.449 103 A HA 0.670 4.973 4.320 -0.027 0.000 0.302 103 A C -1.453 176.101 177.584 -0.050 0.000 1.048 103 A CA -0.706 51.289 52.037 -0.069 0.000 0.708 103 A CB 1.488 20.436 19.000 -0.086 0.000 1.274 103 A HN 0.771 nan 8.150 nan 0.000 0.410 104 E N 0.281 120.459 120.200 -0.036 0.000 2.369 104 E HA 0.660 4.993 4.350 -0.027 0.000 0.270 104 E C 0.094 176.681 176.600 -0.020 0.000 0.909 104 E CA -0.381 56.002 56.400 -0.027 0.000 0.775 104 E CB 2.190 31.877 29.700 -0.022 0.000 1.270 104 E HN 1.907 nan 8.360 nan 0.000 0.445 105 G N 1.684 110.474 108.800 -0.017 0.000 2.829 105 G HA2 -0.180 3.763 3.960 -0.027 0.000 0.628 105 G HA3 -0.180 3.763 3.960 -0.027 0.000 0.628 105 G C -2.639 172.256 174.900 -0.009 0.000 1.412 105 G CA -1.261 43.833 45.100 -0.011 0.000 0.864 105 G HN 0.397 nan 8.290 nan 0.000 0.544 106 P HA 0.164 nan 4.420 nan 0.000 0.248 106 P C -0.076 177.227 177.300 0.006 0.000 1.254 106 P CA 1.048 64.150 63.100 0.002 0.000 1.252 106 P CB 0.065 31.768 31.700 0.003 0.000 1.465 107 K N 2.109 122.513 120.400 0.007 0.000 2.532 107 K HA 0.255 4.558 4.320 -0.027 0.000 0.265 107 K C -0.874 175.746 176.600 0.033 0.000 0.948 107 K CA -0.641 55.654 56.287 0.014 0.000 0.842 107 K CB 1.952 34.452 32.500 -0.001 0.000 1.392 107 K HN 0.110 nan 8.250 nan 0.000 0.436 108 E N 2.720 122.961 120.200 0.068 0.000 1.986 108 E HA 0.135 4.469 4.350 -0.027 0.000 0.264 108 E C -0.433 176.233 176.600 0.110 0.000 1.023 108 E CA -0.517 55.979 56.400 0.160 0.000 0.834 108 E CB 1.249 31.095 29.700 0.243 0.000 1.111 108 E HN 0.246 nan 8.360 nan 0.000 0.417 109 V N 4.367 124.289 119.914 0.012 0.000 2.452 109 V HA -0.089 4.014 4.120 -0.027 0.000 0.286 109 V C 0.519 176.617 176.094 0.007 0.000 0.995 109 V CA 0.681 62.957 62.300 -0.041 0.000 1.116 109 V CB -0.657 31.097 31.823 -0.116 0.000 0.954 109 V HN 0.457 nan 8.190 nan 0.000 0.473 110 K N 3.606 124.034 120.400 0.046 0.000 2.185 110 K HA 0.690 4.994 4.320 -0.027 0.000 0.240 110 K C 1.227 177.894 176.600 0.112 0.000 0.983 110 K CA -0.326 56.029 56.287 0.113 0.000 0.873 110 K CB 1.591 34.165 32.500 0.125 0.000 1.118 110 K HN 0.479 nan 8.250 nan 0.000 0.441 111 A N 1.488 124.435 122.820 0.212 0.000 2.131 111 A HA -0.181 4.123 4.320 -0.027 0.000 0.220 111 A C 1.918 179.720 177.584 0.364 0.000 1.158 111 A CA 1.387 53.660 52.037 0.393 0.000 0.665 111 A CB -0.647 18.527 19.000 0.291 0.000 0.795 111 A HN 0.813 nan 8.150 nan 0.000 0.460 112 R N -0.517 120.099 120.500 0.193 0.000 2.280 112 R HA -0.089 4.234 4.340 -0.027 0.000 0.207 112 R C 0.201 176.575 176.300 0.125 0.000 1.043 112 R CA 1.418 57.608 56.100 0.150 0.000 1.006 112 R CB -0.509 29.847 30.300 0.094 0.000 0.885 112 R HN 0.267 nan 8.270 nan 0.000 0.467 113 D N 0.826 121.264 120.400 0.063 0.000 2.312 113 D HA -0.027 4.597 4.640 -0.027 0.000 0.211 113 D C 0.030 176.282 176.300 -0.080 0.000 0.964 113 D CA 0.560 54.529 54.000 -0.053 0.000 0.877 113 D CB -0.201 40.501 40.800 -0.164 0.000 0.924 113 D HN 0.116 nan 8.370 nan 0.000 0.515 114 F N 1.158 121.127 119.950 0.032 0.000 2.529 114 F HA 0.053 4.563 4.527 -0.028 0.000 0.365 114 F C 0.748 176.566 175.800 0.030 0.000 1.102 114 F CA -1.134 56.885 58.000 0.032 0.000 1.271 114 F CB 0.256 39.279 39.000 0.039 0.000 1.120 114 F HN -0.202 nan 8.300 nan 0.000 0.579 115 L N 3.000 124.343 121.223 0.199 0.000 2.499 115 L HA 0.360 4.684 4.340 -0.027 0.000 0.273 115 L C -2.561 174.387 176.870 0.130 0.000 1.195 115 L CA -2.008 52.907 54.840 0.125 0.000 0.882 115 L CB -1.111 40.999 42.059 0.086 0.000 1.133 115 L HN 0.279 nan 8.230 nan 0.000 0.483 116 P HA 0.130 nan 4.420 nan 0.000 0.264 116 P C -0.703 176.633 177.300 0.061 0.000 1.193 116 P CA -0.057 63.090 63.100 0.079 0.000 0.763 116 P CB 0.744 32.481 31.700 0.062 0.000 0.810 117 V N 3.311 123.258 119.914 0.055 0.000 2.398 117 V HA 0.313 4.417 4.120 -0.027 0.000 0.286 117 V C 1.331 177.444 176.094 0.032 0.000 1.026 117 V CA -0.009 62.311 62.300 0.033 0.000 0.868 117 V CB 1.037 32.871 31.823 0.019 0.000 0.982 117 V HN 0.697 nan 8.190 nan 0.000 0.443 118 A N 3.590 126.423 122.820 0.020 0.000 1.884 118 A HA -0.194 4.109 4.320 -0.027 0.000 0.219 118 A C 1.429 179.029 177.584 0.027 0.000 1.197 118 A CA 2.434 54.483 52.037 0.020 0.000 0.637 118 A CB -0.402 18.604 19.000 0.010 0.000 0.827 118 A HN 0.872 nan 8.150 nan 0.000 0.450 119 D N -1.598 118.813 120.400 0.019 0.000 2.328 119 D HA 0.303 4.927 4.640 -0.027 0.000 0.221 119 D C -0.146 176.208 176.300 0.089 0.000 1.072 119 D CA 0.179 54.201 54.000 0.037 0.000 0.850 119 D CB 0.346 41.152 40.800 0.009 0.000 0.922 119 D HN 0.188 nan 8.370 nan 0.000 0.516 120 V N 0.521 120.491 119.914 0.093 0.000 2.769 120 V HA 0.414 4.518 4.120 -0.027 0.000 0.312 120 V C -0.227 175.938 176.094 0.118 0.000 1.061 120 V CA -1.109 61.294 62.300 0.171 0.000 0.931 120 V CB 2.715 34.650 31.823 0.187 0.000 1.010 120 V HN 0.021 nan 8.190 nan 0.000 0.433 121 E N 3.507 123.776 120.200 0.115 0.000 2.288 121 E HA 0.625 4.958 4.350 -0.027 0.000 0.268 121 E C -1.673 174.958 176.600 0.052 0.000 0.885 121 E CA -0.805 55.637 56.400 0.070 0.000 0.767 121 E CB 2.321 32.053 29.700 0.053 0.000 1.220 121 E HN 0.647 nan 8.360 nan 0.000 0.427 122 I N 5.155 125.752 120.570 0.046 0.000 2.330 122 I HA 0.108 4.262 4.170 -0.027 0.000 0.286 122 I C 1.060 177.199 176.117 0.038 0.000 1.025 122 I CA -0.647 60.673 61.300 0.032 0.000 1.197 122 I CB 1.234 39.260 38.000 0.044 0.000 1.358 122 I HN 0.655 nan 8.210 nan 0.000 0.467 123 M N 3.134 122.749 119.600 0.026 0.000 2.419 123 M HA -0.001 4.463 4.480 -0.027 0.000 0.264 123 M C 0.895 177.219 176.300 0.040 0.000 1.082 123 M CA 0.989 56.307 55.300 0.030 0.000 1.119 123 M CB -0.766 31.847 32.600 0.021 0.000 1.398 123 M HN 0.448 nan 8.290 nan 0.000 0.453 124 N N 0.959 119.685 118.700 0.044 0.000 2.839 124 N HA 0.165 4.888 4.740 -0.027 0.000 0.314 124 N C -2.037 173.522 175.510 0.081 0.000 1.449 124 N CA -1.513 51.572 53.050 0.057 0.000 1.050 124 N CB 0.583 39.100 38.487 0.051 0.000 1.364 124 N HN 0.030 nan 8.380 nan 0.000 0.512 125 P HA -0.062 nan 4.420 nan 0.000 0.210 125 P C 0.845 178.209 177.300 0.106 0.000 1.189 125 P CA 1.006 64.167 63.100 0.102 0.000 0.920 125 P CB 0.387 32.135 31.700 0.080 0.000 0.782 126 D N -1.015 119.434 120.400 0.081 0.000 2.384 126 D HA -0.044 4.579 4.640 -0.027 0.000 0.222 126 D C 0.798 177.156 176.300 0.097 0.000 0.976 126 D CA 0.133 54.179 54.000 0.076 0.000 0.915 126 D CB -0.815 40.013 40.800 0.047 0.000 0.896 126 D HN -0.010 nan 8.370 nan 0.000 0.523 127 L N 0.910 122.199 121.223 0.110 0.000 2.536 127 L HA -0.008 4.315 4.340 -0.027 0.000 0.294 127 L C -0.300 176.686 176.870 0.192 0.000 1.257 127 L CA 0.351 55.269 54.840 0.130 0.000 0.850 127 L CB 0.362 42.490 42.059 0.115 0.000 1.105 127 L HN -0.058 nan 8.230 nan 0.000 0.517 128 H N 4.360 123.462 119.070 0.053 0.000 2.623 128 H HA 0.378 4.917 4.556 -0.028 0.000 0.299 128 H C 0.592 175.948 175.328 0.047 0.000 1.052 128 H CA -0.573 55.501 56.048 0.043 0.000 1.231 128 H CB 0.575 30.355 29.762 0.030 0.000 1.389 128 H HN 0.606 nan 8.280 nan 0.000 0.469 129 I N 2.516 123.019 120.570 -0.111 0.000 2.270 129 I HA 0.207 4.360 4.170 -0.027 0.000 0.239 129 I C 0.949 176.886 176.117 -0.299 0.000 1.080 129 I CA 1.125 62.346 61.300 -0.132 0.000 1.383 129 I CB -0.746 37.228 38.000 -0.043 0.000 1.097 129 I HN 0.613 nan 8.210 nan 0.000 0.420 130 A N -0.093 122.488 122.820 -0.397 0.000 2.609 130 A HA 0.577 4.881 4.320 -0.027 0.000 0.291 130 A C -0.496 176.936 177.584 -0.254 0.000 1.096 130 A CA -0.217 51.623 52.037 -0.329 0.000 0.684 130 A CB 0.978 19.882 19.000 -0.160 0.000 1.282 130 A HN 0.203 nan 8.150 nan 0.000 0.412 131 T N 0.124 114.606 114.554 -0.121 0.000 3.053 131 T HA 0.590 4.924 4.350 -0.027 0.000 0.363 131 T C -0.569 174.126 174.700 -0.008 0.000 1.239 131 T CA -0.362 61.741 62.100 0.006 0.000 1.071 131 T CB -0.380 68.528 68.868 0.066 0.000 1.089 131 T HN 0.385 nan 8.240 nan 0.000 0.527 132 L N 2.581 123.799 121.223 -0.010 0.000 2.418 132 L HA 0.715 5.039 4.340 -0.027 0.000 0.265 132 L C 0.577 177.445 176.870 -0.004 0.000 1.143 132 L CA -0.057 54.774 54.840 -0.015 0.000 0.809 132 L CB 1.125 43.170 42.059 -0.024 0.000 1.124 132 L HN 0.736 nan 8.230 nan 0.000 0.456 133 E N 0.334 120.530 120.200 -0.007 0.000 2.586 133 E HA 0.381 4.714 4.350 -0.027 0.000 0.232 133 E C -0.906 175.690 176.600 -0.006 0.000 0.854 133 E CA -0.564 55.834 56.400 -0.003 0.000 0.938 133 E CB 0.720 30.419 29.700 -0.003 0.000 1.518 133 E HN 0.378 nan 8.360 nan 0.000 0.400 134 E N -0.161 120.037 120.200 -0.005 0.000 2.398 134 E HA 0.299 4.633 4.350 -0.027 0.000 0.263 134 E C 0.266 176.861 176.600 -0.008 0.000 1.046 134 E CA 0.844 57.240 56.400 -0.006 0.000 0.908 134 E CB 0.333 30.031 29.700 -0.004 0.000 0.963 134 E HN 0.795 nan 8.360 nan 0.000 0.431 135 G N 2.022 110.816 108.800 -0.009 0.000 2.305 135 G HA2 -0.234 3.710 3.960 -0.027 0.000 0.287 135 G HA3 -0.234 3.710 3.960 -0.027 0.000 0.287 135 G C 0.536 175.427 174.900 -0.015 0.000 1.036 135 G CA 0.311 45.404 45.100 -0.011 0.000 0.887 135 G HN 0.663 nan 8.290 nan 0.000 0.505 136 G N -0.296 108.493 108.800 -0.017 0.000 2.504 136 G HA2 0.549 4.493 3.960 -0.027 0.000 0.326 136 G HA3 0.549 4.493 3.960 -0.027 0.000 0.326 136 G C 0.108 174.991 174.900 -0.028 0.000 1.073 136 G CA -0.508 44.578 45.100 -0.023 0.000 1.030 136 G HN 0.507 nan 8.290 nan 0.000 0.448 137 R N 2.983 123.465 120.500 -0.031 0.000 2.294 137 R HA 0.602 4.926 4.340 -0.027 0.000 0.319 137 R C -0.987 175.286 176.300 -0.045 0.000 0.984 137 R CA -0.680 55.399 56.100 -0.034 0.000 0.861 137 R CB 1.031 31.314 30.300 -0.029 0.000 1.104 137 R HN 0.524 nan 8.270 nan 0.000 0.451 138 L N 3.134 124.327 121.223 -0.051 0.000 2.555 138 L HA 0.507 4.830 4.340 -0.027 0.000 0.264 138 L C -2.081 174.752 176.870 -0.061 0.000 0.972 138 L CA -0.817 53.984 54.840 -0.063 0.000 0.876 138 L CB 1.850 43.865 42.059 -0.073 0.000 1.216 138 L HN 0.608 nan 8.230 nan 0.000 0.415 139 N N 6.436 125.107 118.700 -0.049 0.000 2.531 139 N HA 0.702 5.425 4.740 -0.027 0.000 0.268 139 N C -0.931 174.581 175.510 0.004 0.000 1.023 139 N CA -0.585 52.453 53.050 -0.019 0.000 0.896 139 N CB 1.392 39.883 38.487 0.007 0.000 1.233 139 N HN 0.796 nan 8.380 nan 0.000 0.512 140 M N 0.395 120.009 119.600 0.023 0.000 2.691 140 M HA 0.613 5.076 4.480 -0.027 0.000 0.293 140 M C -1.444 174.954 176.300 0.164 0.000 1.259 140 M CA -0.495 54.855 55.300 0.084 0.000 0.827 140 M CB 1.836 34.467 32.600 0.052 0.000 1.753 140 M HN 0.358 nan 8.290 nan 0.000 0.465 141 E N 1.975 122.304 120.200 0.214 0.000 2.279 141 E HA 0.506 4.840 4.350 -0.027 0.000 0.252 141 E C -0.914 175.794 176.600 0.180 0.000 0.894 141 E CA -0.892 55.629 56.400 0.202 0.000 0.785 141 E CB 2.610 32.414 29.700 0.174 0.000 1.237 141 E HN 0.617 nan 8.360 nan 0.000 0.418 142 V N 1.207 121.229 119.914 0.181 0.000 2.347 142 V HA 0.493 4.596 4.120 -0.027 0.000 0.280 142 V C 0.111 176.230 176.094 0.041 0.000 1.021 142 V CA -0.881 61.484 62.300 0.107 0.000 0.847 142 V CB 1.317 33.205 31.823 0.108 0.000 0.990 142 V HN 0.644 nan 8.190 nan 0.000 0.444 143 R N 3.973 124.492 120.500 0.031 0.000 2.707 143 R HA 0.714 5.037 4.340 -0.027 0.000 0.270 143 R C -1.116 175.203 176.300 0.032 0.000 1.083 143 R CA -0.183 55.925 56.100 0.015 0.000 1.182 143 R CB 1.354 31.654 30.300 -0.000 0.000 1.084 143 R HN 0.756 nan 8.270 nan 0.000 0.528 144 V N 2.229 122.181 119.914 0.063 0.000 2.851 144 V HA 0.371 4.475 4.120 -0.027 0.000 0.307 144 V C -1.280 174.958 176.094 0.241 0.000 1.129 144 V CA -0.906 61.498 62.300 0.174 0.000 0.932 144 V CB 2.198 34.159 31.823 0.230 0.000 1.024 144 V HN 0.887 nan 8.190 nan 0.000 0.426 145 D N 1.149 121.774 120.400 0.375 0.000 2.592 145 D HA 0.714 5.338 4.640 -0.027 0.000 0.263 145 D C -0.704 175.640 176.300 0.073 0.000 1.132 145 D CA -0.822 53.322 54.000 0.241 0.000 0.996 145 D CB 1.791 42.669 40.800 0.129 0.000 1.442 145 D HN 0.697 nan 8.370 nan 0.000 0.486 146 R N -0.158 120.247 120.500 -0.158 0.000 2.360 146 R HA 0.845 5.168 4.340 -0.027 0.000 0.318 146 R C -0.093 175.791 176.300 -0.693 0.000 0.950 146 R CA -0.881 55.000 56.100 -0.365 0.000 0.837 146 R CB 1.653 31.954 30.300 0.001 0.000 1.165 146 R HN 0.412 nan 8.270 nan 0.000 0.458 147 G N 1.187 109.284 108.800 -1.171 0.000 2.947 147 G HA2 0.616 4.560 3.960 -0.027 0.000 0.293 147 G HA3 0.616 4.560 3.960 -0.027 0.000 0.293 147 G C -1.214 173.534 174.900 -0.254 0.000 1.243 147 G CA -0.340 44.301 45.100 -0.764 0.000 0.802 147 G HN 0.656 nan 8.290 nan 0.000 0.560 148 V N -2.818 117.126 119.914 0.051 0.000 2.808 148 V HA 0.904 5.008 4.120 -0.027 0.000 0.308 148 V C 0.684 176.922 176.094 0.239 0.000 1.099 148 V CA 0.331 62.723 62.300 0.153 0.000 0.920 148 V CB 0.770 32.641 31.823 0.079 0.000 1.014 148 V HN 2.712 nan 8.190 nan 0.000 0.425 149 G N 2.324 111.262 108.800 0.230 0.000 2.553 149 G HA2 -0.196 3.748 3.960 -0.027 0.000 0.242 149 G HA3 -0.196 3.748 3.960 -0.027 0.000 0.242 149 G C -1.085 173.973 174.900 0.263 0.000 1.277 149 G CA 0.525 45.753 45.100 0.214 0.000 0.910 149 G HN 2.052 nan 8.290 nan 0.000 0.576 150 Y N -0.211 120.130 120.300 0.069 0.000 2.352 150 Y HA 0.611 5.152 4.550 -0.015 0.000 0.339 150 Y C 0.022 175.934 175.900 0.019 0.000 0.992 150 Y CA -0.808 57.301 58.100 0.015 0.000 1.100 150 Y CB 2.012 40.467 38.460 -0.008 0.000 1.192 150 Y HN 0.612 nan 8.280 nan 0.000 0.458 151 V N 8.632 128.237 119.914 -0.515 0.000 2.380 151 V HA 0.348 4.452 4.120 -0.027 0.000 0.286 151 V C -2.388 173.307 176.094 -0.665 0.000 1.015 151 V CA -2.173 59.902 62.300 -0.375 0.000 0.834 151 V CB 1.382 33.156 31.823 -0.083 0.000 1.009 151 V HN 0.716 nan 8.190 nan 0.000 0.428 152 P HA 0.062 nan 4.420 nan 0.000 0.266 152 P C 0.822 177.730 177.300 -0.653 0.000 1.193 152 P CA 0.216 63.046 63.100 -0.449 0.000 0.770 152 P CB 0.857 32.446 31.700 -0.186 0.000 0.836 153 A N 3.395 125.922 122.820 -0.488 0.000 2.131 153 A HA -0.209 4.094 4.320 -0.027 0.000 0.220 153 A C 1.833 179.213 177.584 -0.341 0.000 1.158 153 A CA 1.427 53.196 52.037 -0.446 0.000 0.665 153 A CB -0.792 18.203 19.000 -0.008 0.000 0.795 153 A HN 0.565 nan 8.150 nan 0.000 0.460 154 E N -0.265 119.788 120.200 -0.245 0.000 2.072 154 E HA -0.163 4.171 4.350 -0.027 0.000 0.190 154 E C 1.963 178.479 176.600 -0.140 0.000 0.982 154 E CA 1.169 57.494 56.400 -0.124 0.000 0.803 154 E CB -0.157 29.500 29.700 -0.072 0.000 0.755 154 E HN 0.635 nan 8.360 nan 0.000 0.453 155 K N 0.253 120.519 120.400 -0.222 0.000 2.026 155 K HA -0.161 4.142 4.320 -0.027 0.000 0.208 155 K C 2.275 178.828 176.600 -0.079 0.000 1.048 155 K CA 1.738 57.938 56.287 -0.144 0.000 0.929 155 K CB -0.106 32.306 32.500 -0.146 0.000 0.713 155 K HN 0.400 nan 8.250 nan 0.000 0.439 156 H N -2.031 117.029 119.070 -0.017 0.000 2.306 156 H HA 0.128 4.669 4.556 -0.025 0.000 0.307 156 H C 0.818 176.146 175.328 0.001 0.000 1.061 156 H CA 0.486 56.534 56.048 -0.000 0.000 1.359 156 H CB -0.363 29.406 29.762 0.011 0.000 1.407 156 H HN 0.225 nan 8.280 nan 0.000 0.517 157 G N 3.264 112.297 108.800 0.388 0.000 2.438 157 G HA2 -0.211 3.733 3.960 -0.027 0.000 0.272 157 G HA3 -0.211 3.733 3.960 -0.027 0.000 0.272 157 G C -0.272 174.702 174.900 0.124 0.000 0.991 157 G CA 0.186 45.407 45.100 0.202 0.000 1.348 157 G HN 0.339 nan 8.290 nan 0.000 0.483 158 I N 1.637 122.248 120.570 0.069 0.000 2.519 158 I HA 0.302 4.456 4.170 -0.027 0.000 0.287 158 I C 1.030 177.149 176.117 0.004 0.000 1.047 158 I CA 0.027 61.315 61.300 -0.020 0.000 1.381 158 I CB 1.468 39.388 38.000 -0.132 0.000 1.417 158 I HN 0.603 nan 8.210 nan 0.000 0.540 159 K N 3.862 124.260 120.400 -0.002 0.000 2.877 159 K HA 0.377 4.681 4.320 -0.027 0.000 0.176 159 K C -0.842 175.748 176.600 -0.017 0.000 1.075 159 K CA -0.474 55.814 56.287 0.001 0.000 0.939 159 K CB 0.405 32.909 32.500 0.006 0.000 1.237 159 K HN 0.364 nan 8.250 nan 0.000 0.607 160 D N 0.887 121.272 120.400 -0.025 0.000 2.197 160 D HA -0.038 4.586 4.640 -0.027 0.000 0.212 160 D C 0.075 176.323 176.300 -0.087 0.000 0.963 160 D CA 0.568 54.537 54.000 -0.052 0.000 0.864 160 D CB 0.220 40.987 40.800 -0.055 0.000 1.009 160 D HN 0.205 nan 8.370 nan 0.000 0.479 161 R N 0.214 120.654 120.500 -0.100 0.000 2.513 161 R HA 0.352 4.676 4.340 -0.027 0.000 0.301 161 R C 0.697 176.980 176.300 -0.028 0.000 0.968 161 R CA -0.462 55.536 56.100 -0.170 0.000 0.872 161 R CB 1.348 31.331 30.300 -0.529 0.000 1.177 161 R HN 0.101 nan 8.270 nan 0.000 0.444 162 I N 2.356 122.922 120.570 -0.006 0.000 2.300 162 I HA -0.340 3.813 4.170 -0.027 0.000 0.252 162 I C 0.255 176.440 176.117 0.114 0.000 1.119 162 I CA 1.954 63.283 61.300 0.049 0.000 1.384 162 I CB 0.048 38.071 38.000 0.040 0.000 1.062 162 I HN 0.673 nan 8.210 nan 0.000 0.426 163 N N 1.348 120.167 118.700 0.199 0.000 2.398 163 N HA 0.205 4.928 4.740 -0.027 0.000 0.188 163 N C 0.708 176.365 175.510 0.246 0.000 1.122 163 N CA 0.144 53.337 53.050 0.237 0.000 0.866 163 N CB 0.118 38.782 38.487 0.294 0.000 0.970 163 N HN 0.483 nan 8.380 nan 0.000 0.462 164 A N 1.588 124.580 122.820 0.287 0.000 2.406 164 A HA 0.382 4.685 4.320 -0.027 0.000 0.243 164 A C 0.210 177.861 177.584 0.112 0.000 1.082 164 A CA -0.087 52.093 52.037 0.237 0.000 0.786 164 A CB 0.064 19.176 19.000 0.187 0.000 1.029 164 A HN 0.335 nan 8.150 nan 0.000 0.495 165 I N -1.231 119.381 120.570 0.069 0.000 2.447 165 I HA 0.568 4.721 4.170 -0.027 0.000 0.287 165 I C -2.939 173.189 176.117 0.019 0.000 1.023 165 I CA -2.649 58.663 61.300 0.021 0.000 1.083 165 I CB 2.231 40.211 38.000 -0.034 0.000 1.245 165 I HN 0.235 nan 8.210 nan 0.000 0.434 166 P HA 0.299 nan 4.420 nan 0.000 0.274 166 P C -0.671 176.674 177.300 0.074 0.000 1.231 166 P CA -0.287 62.852 63.100 0.065 0.000 0.790 166 P CB 1.287 33.084 31.700 0.162 0.000 0.951 167 V N 1.017 120.984 119.914 0.088 0.000 2.815 167 V HA 0.302 4.406 4.120 -0.027 0.000 0.314 167 V C -0.059 176.088 176.094 0.089 0.000 1.064 167 V CA -0.900 61.430 62.300 0.050 0.000 0.952 167 V CB 1.696 33.517 31.823 -0.002 0.000 1.020 167 V HN 0.440 nan 8.190 nan 0.000 0.439 168 D N 2.599 122.992 120.400 -0.013 0.000 2.417 168 D HA 0.304 4.928 4.640 -0.027 0.000 0.250 168 D C 0.254 176.407 176.300 -0.245 0.000 1.166 168 D CA 0.266 54.166 54.000 -0.166 0.000 0.881 168 D CB 1.553 42.304 40.800 -0.082 0.000 1.164 168 D HN 0.791 nan 8.370 nan 0.000 0.467 169 A N 2.416 124.997 122.820 -0.399 0.000 2.350 169 A HA 0.342 4.645 4.320 -0.027 0.000 0.293 169 A C 0.392 177.565 177.584 -0.684 0.000 1.231 169 A CA -0.727 50.937 52.037 -0.622 0.000 0.883 169 A CB 0.073 18.753 19.000 -0.532 0.000 1.133 169 A HN 0.418 nan 8.150 nan 0.000 0.533 170 V N 0.844 120.445 119.914 -0.521 0.000 2.217 170 V HA 0.444 4.547 4.120 -0.027 0.000 0.264 170 V C -0.121 175.855 176.094 -0.197 0.000 1.107 170 V CA -0.205 62.009 62.300 -0.145 0.000 0.913 170 V CB -0.900 30.940 31.823 0.029 0.000 1.153 170 V HN 0.644 nan 8.190 nan 0.000 0.469 171 F N 1.479 121.485 119.950 0.094 0.000 2.698 171 F HA 0.287 4.800 4.527 -0.024 0.000 0.295 171 F C 1.813 177.642 175.800 0.048 0.000 1.124 171 F CA 0.324 58.356 58.000 0.053 0.000 1.426 171 F CB 0.163 39.191 39.000 0.045 0.000 1.120 171 F HN 0.544 nan 8.300 nan 0.000 0.583 172 S N 2.049 117.893 115.700 0.240 0.000 2.455 172 S HA 0.162 4.616 4.470 -0.027 0.000 0.278 172 S C -1.623 173.053 174.600 0.127 0.000 1.216 172 S CA -1.250 57.050 58.200 0.166 0.000 1.055 172 S CB 0.901 64.189 63.200 0.146 0.000 0.939 172 S HN -0.119 nan 8.310 nan 0.000 0.494 173 P HA -0.054 nan 4.420 nan 0.000 0.221 173 P C -0.203 177.163 177.300 0.110 0.000 1.145 173 P CA 0.611 63.765 63.100 0.090 0.000 0.795 173 P CB 0.012 31.752 31.700 0.066 0.000 0.775 174 V N 1.105 121.090 119.914 0.119 0.000 2.470 174 V HA 0.067 4.171 4.120 -0.027 0.000 0.276 174 V C 1.755 177.932 176.094 0.138 0.000 1.040 174 V CA 0.243 62.631 62.300 0.145 0.000 1.008 174 V CB 0.799 32.705 31.823 0.137 0.000 0.990 174 V HN 0.072 nan 8.190 nan 0.000 0.477 175 R N 3.506 124.107 120.500 0.168 0.000 2.080 175 R HA 0.134 4.457 4.340 -0.027 0.000 0.222 175 R C 0.632 176.967 176.300 0.059 0.000 1.107 175 R CA 0.710 56.871 56.100 0.103 0.000 0.980 175 R CB 0.244 30.609 30.300 0.108 0.000 0.879 175 R HN 0.843 nan 8.270 nan 0.000 0.439 176 R N -1.170 119.418 120.500 0.146 0.000 2.634 176 R HA 0.368 4.691 4.340 -0.027 0.000 0.263 176 R C -1.602 174.869 176.300 0.286 0.000 1.060 176 R CA -0.675 55.482 56.100 0.094 0.000 0.898 176 R CB 1.277 31.486 30.300 -0.152 0.000 1.253 176 R HN -0.206 nan 8.270 nan 0.000 0.461 177 V N 0.984 121.036 119.914 0.230 0.000 2.667 177 V HA 0.929 5.032 4.120 -0.027 0.000 0.308 177 V C -0.445 175.829 176.094 0.301 0.000 1.048 177 V CA -0.388 62.094 62.300 0.303 0.000 0.928 177 V CB 1.705 33.671 31.823 0.239 0.000 1.004 177 V HN 0.988 nan 8.190 nan 0.000 0.444 178 A N 4.448 127.492 122.820 0.372 0.000 2.442 178 A HA 0.839 5.143 4.320 -0.027 0.000 0.284 178 A C -1.096 176.687 177.584 0.332 0.000 1.058 178 A CA -0.424 51.793 52.037 0.300 0.000 0.738 178 A CB 0.935 20.154 19.000 0.366 0.000 1.242 178 A HN 1.097 nan 8.150 nan 0.000 0.421 179 F N 0.463 120.491 119.950 0.131 0.000 2.520 179 F HA 0.820 5.331 4.527 -0.027 0.000 0.322 179 F C -0.409 175.443 175.800 0.087 0.000 1.103 179 F CA -0.689 57.378 58.000 0.112 0.000 0.926 179 F CB 1.591 40.649 39.000 0.097 0.000 1.154 179 F HN 0.493 nan 8.300 nan 0.000 0.453 180 Q N 2.824 122.755 119.800 0.218 0.000 2.365 180 Q HA 0.680 5.004 4.340 -0.027 0.000 0.269 180 Q C -1.506 174.604 176.000 0.182 0.000 1.061 180 Q CA -1.362 54.506 55.803 0.108 0.000 0.816 180 Q CB 3.332 32.113 28.738 0.071 0.000 1.325 180 Q HN 0.687 nan 8.270 nan 0.000 0.446 181 V N 2.423 122.423 119.914 0.144 0.000 2.305 181 V HA 0.202 4.305 4.120 -0.027 0.000 0.275 181 V C -0.432 175.715 176.094 0.089 0.000 1.020 181 V CA -0.666 61.721 62.300 0.144 0.000 0.811 181 V CB 0.746 32.676 31.823 0.178 0.000 1.031 181 V HN 0.738 nan 8.190 nan 0.000 0.439 182 E N 1.620 121.864 120.200 0.073 0.000 2.191 182 E HA 0.564 4.897 4.350 -0.027 0.000 0.274 182 E C -1.199 175.430 176.600 0.048 0.000 0.948 182 E CA -0.965 55.466 56.400 0.051 0.000 0.802 182 E CB 1.745 31.468 29.700 0.040 0.000 1.137 182 E HN 0.581 nan 8.360 nan 0.000 0.397 183 D N 1.241 121.665 120.400 0.039 0.000 2.400 183 D HA 0.168 4.792 4.640 -0.027 0.000 0.238 183 D C -0.269 176.048 176.300 0.028 0.000 1.157 183 D CA 0.481 54.502 54.000 0.035 0.000 0.889 183 D CB 0.996 41.814 40.800 0.029 0.000 1.199 183 D HN 0.433 nan 8.370 nan 0.000 0.436 184 T N -0.217 114.352 114.554 0.026 0.000 2.894 184 T HA 0.430 4.764 4.350 -0.027 0.000 0.309 184 T C -1.575 173.134 174.700 0.015 0.000 1.208 184 T CA -1.035 61.077 62.100 0.019 0.000 1.016 184 T CB 1.201 70.080 68.868 0.018 0.000 1.192 184 T HN 0.423 nan 8.240 nan 0.000 0.491 185 R N 3.974 124.480 120.500 0.011 0.000 2.310 185 R HA 0.632 4.955 4.340 -0.027 0.000 0.324 185 R C -1.331 174.972 176.300 0.005 0.000 0.955 185 R CA -0.676 55.429 56.100 0.008 0.000 0.830 185 R CB 0.661 30.965 30.300 0.007 0.000 1.154 185 R HN 0.608 nan 8.270 nan 0.000 0.458 186 L N 6.526 127.751 121.223 0.004 0.000 2.301 186 L HA 0.359 4.682 4.340 -0.027 0.000 0.278 186 L C 0.867 177.738 176.870 0.001 0.000 1.022 186 L CA 0.330 55.171 54.840 0.001 0.000 0.854 186 L CB 1.243 43.301 42.059 -0.001 0.000 1.226 186 L HN 1.079 nan 8.230 nan 0.000 0.429 187 G N 3.157 111.957 108.800 0.001 0.000 2.690 187 G HA2 -0.459 3.485 3.960 -0.027 0.000 0.334 187 G HA3 -0.459 3.485 3.960 -0.027 0.000 0.334 187 G C 0.720 175.621 174.900 0.001 0.000 1.250 187 G CA 0.953 46.053 45.100 0.001 0.000 0.994 187 G HN 0.729 nan 8.290 nan 0.000 0.549 188 Q N 0.304 120.104 119.800 0.001 0.000 2.084 188 Q HA -0.071 4.253 4.340 -0.027 0.000 0.202 188 Q C 1.882 177.884 176.000 0.003 0.000 0.978 188 Q CA 1.507 57.310 55.803 0.001 0.000 0.844 188 Q CB -0.018 28.720 28.738 0.000 0.000 0.898 188 Q HN 0.684 nan 8.270 nan 0.000 0.426 189 R N 1.431 121.932 120.500 0.003 0.000 2.215 189 R HA 0.179 4.502 4.340 -0.027 0.000 0.336 189 R C -0.306 175.999 176.300 0.008 0.000 0.996 189 R CA 0.027 56.130 56.100 0.005 0.000 0.847 189 R CB 0.959 31.261 30.300 0.003 0.000 1.127 189 R HN -0.017 nan 8.270 nan 0.000 0.465 190 T N 1.715 116.275 114.554 0.010 0.000 3.014 190 T HA -0.101 4.233 4.350 -0.027 0.000 0.263 190 T C 0.346 175.057 174.700 0.018 0.000 1.078 190 T CA 0.645 62.753 62.100 0.013 0.000 1.135 190 T CB -0.166 68.710 68.868 0.012 0.000 0.895 190 T HN 0.731 nan 8.240 nan 0.000 0.480 191 D N 2.410 122.822 120.400 0.020 0.000 2.357 191 D HA 0.113 4.737 4.640 -0.027 0.000 0.265 191 D C -0.506 175.812 176.300 0.031 0.000 1.334 191 D CA 0.173 54.190 54.000 0.028 0.000 0.984 191 D CB 0.177 40.996 40.800 0.031 0.000 1.077 191 D HN 0.304 nan 8.370 nan 0.000 0.514 192 L N 2.086 123.329 121.223 0.034 0.000 2.482 192 L HA 0.203 4.526 4.340 -0.027 0.000 0.269 192 L C -0.485 176.415 176.870 0.050 0.000 0.967 192 L CA -0.992 53.870 54.840 0.036 0.000 0.851 192 L CB 2.097 44.169 42.059 0.022 0.000 1.242 192 L HN 0.121 nan 8.230 nan 0.000 0.404 193 D N 3.047 123.489 120.400 0.070 0.000 2.382 193 D HA 0.207 4.830 4.640 -0.027 0.000 0.245 193 D C -0.205 176.142 176.300 0.079 0.000 1.120 193 D CA 0.353 54.407 54.000 0.090 0.000 0.890 193 D CB 1.173 42.052 40.800 0.132 0.000 1.201 193 D HN 0.229 nan 8.370 nan 0.000 0.433 194 K N 3.309 123.757 120.400 0.081 0.000 2.616 194 K HA 0.279 4.582 4.320 -0.027 0.000 0.241 194 K C -1.435 175.220 176.600 0.091 0.000 0.961 194 K CA -0.796 55.533 56.287 0.070 0.000 0.942 194 K CB 0.692 33.221 32.500 0.048 0.000 1.153 194 K HN 0.277 nan 8.250 nan 0.000 0.452 195 L N 3.082 124.366 121.223 0.103 0.000 2.326 195 L HA 0.519 4.842 4.340 -0.027 0.000 0.278 195 L C -0.825 176.109 176.870 0.107 0.000 1.092 195 L CA 0.759 55.676 54.840 0.129 0.000 0.810 195 L CB 1.708 43.841 42.059 0.123 0.000 1.153 195 L HN 0.619 nan 8.230 nan 0.000 0.439 196 T N 6.725 121.364 114.554 0.142 0.000 3.170 196 T HA 0.451 4.784 4.350 -0.027 0.000 0.315 196 T C -1.262 173.559 174.700 0.201 0.000 0.967 196 T CA -0.630 61.541 62.100 0.119 0.000 1.024 196 T CB 0.129 69.035 68.868 0.064 0.000 1.018 196 T HN 0.850 nan 8.240 nan 0.000 0.449 197 L N 3.739 125.104 121.223 0.238 0.000 2.322 197 L HA 0.825 5.149 4.340 -0.027 0.000 0.281 197 L C -0.599 176.474 176.870 0.338 0.000 1.014 197 L CA -0.972 54.054 54.840 0.309 0.000 0.815 197 L CB 1.448 43.676 42.059 0.282 0.000 1.247 197 L HN 0.496 nan 8.230 nan 0.000 0.421 198 R N 5.094 125.796 120.500 0.337 0.000 2.229 198 R HA 0.624 4.947 4.340 -0.027 0.000 0.328 198 R C -0.874 175.659 176.300 0.389 0.000 1.009 198 R CA -0.303 55.995 56.100 0.331 0.000 0.864 198 R CB 1.580 32.104 30.300 0.372 0.000 1.085 198 R HN 0.667 nan 8.270 nan 0.000 0.453 199 I N 2.548 123.327 120.570 0.348 0.000 2.404 199 I HA 0.329 4.483 4.170 -0.027 0.000 0.293 199 I C -0.246 176.033 176.117 0.270 0.000 0.992 199 I CA -0.600 60.918 61.300 0.363 0.000 1.149 199 I CB 1.429 39.638 38.000 0.347 0.000 1.315 199 I HN 0.369 nan 8.210 nan 0.000 0.446 200 W N 4.395 125.817 121.300 0.203 0.000 2.551 200 W HA 0.515 5.166 4.660 -0.015 0.000 0.330 200 W C -0.510 176.080 176.519 0.118 0.000 1.063 200 W CA -0.326 57.104 57.345 0.141 0.000 1.222 200 W CB 2.406 31.893 29.460 0.044 0.000 1.349 200 W HN 0.325 nan 8.180 nan 0.000 0.536 201 T N 1.786 116.516 114.554 0.295 0.000 2.993 201 T HA -0.012 4.322 4.350 -0.027 0.000 0.312 201 T C 0.822 175.619 174.700 0.161 0.000 1.115 201 T CA -0.546 61.674 62.100 0.200 0.000 1.027 201 T CB 1.700 70.661 68.868 0.154 0.000 1.116 201 T HN 0.469 nan 8.240 nan 0.000 0.464 202 D N 1.247 121.723 120.400 0.127 0.000 2.280 202 D HA -0.050 4.573 4.640 -0.027 0.000 0.206 202 D C 1.545 177.892 176.300 0.079 0.000 0.988 202 D CA 1.822 55.879 54.000 0.096 0.000 0.886 202 D CB -0.186 40.657 40.800 0.073 0.000 0.914 202 D HN 1.024 nan 8.370 nan 0.000 0.473 203 G N -0.593 108.253 108.800 0.076 0.000 2.352 203 G HA2 -0.331 3.613 3.960 -0.027 0.000 0.204 203 G HA3 -0.331 3.613 3.960 -0.027 0.000 0.204 203 G C 1.110 176.034 174.900 0.040 0.000 1.004 203 G CA 0.867 46.002 45.100 0.059 0.000 0.648 203 G HN 0.510 nan 8.290 nan 0.000 0.491 204 S N -0.073 115.645 115.700 0.030 0.000 2.369 204 S HA 0.027 4.481 4.470 -0.027 0.000 0.225 204 S C 1.697 176.302 174.600 0.009 0.000 1.043 204 S CA 3.376 61.578 58.200 0.004 0.000 1.074 204 S CB -0.573 62.620 63.200 -0.012 0.000 0.962 204 S HN 1.951 nan 8.310 nan 0.000 0.433 205 V N -2.051 117.879 119.914 0.025 0.000 3.302 205 V HA 0.782 4.885 4.120 -0.027 0.000 0.304 205 V C 0.144 176.270 176.094 0.054 0.000 1.209 205 V CA -0.395 61.923 62.300 0.031 0.000 1.032 205 V CB 1.118 32.958 31.823 0.028 0.000 1.219 205 V HN 0.279 nan 8.190 nan 0.000 0.469 206 T N -0.152 114.440 114.554 0.062 0.000 2.932 206 T HA 0.594 4.928 4.350 -0.027 0.000 0.289 206 T C -2.123 172.650 174.700 0.122 0.000 1.039 206 T CA -1.462 60.690 62.100 0.086 0.000 1.024 206 T CB 1.767 70.682 68.868 0.078 0.000 1.090 206 T HN 0.705 nan 8.240 nan 0.000 0.496 207 P HA -0.106 nan 4.420 nan 0.000 0.214 207 P C 1.629 179.089 177.300 0.267 0.000 1.163 207 P CA 0.531 63.798 63.100 0.279 0.000 0.889 207 P CB 0.058 31.985 31.700 0.378 0.000 0.790 208 L N 0.244 121.716 121.223 0.414 0.000 1.990 208 L HA -0.219 4.104 4.340 -0.027 0.000 0.213 208 L C 2.125 179.025 176.870 0.050 0.000 1.072 208 L CA 1.954 56.969 54.840 0.292 0.000 0.755 208 L CB -1.769 40.486 42.059 0.326 0.000 0.889 208 L HN 0.029 nan 8.230 nan 0.000 0.432 209 E N -0.898 119.340 120.200 0.063 0.000 2.038 209 E HA -0.250 4.083 4.350 -0.027 0.000 0.195 209 E C 2.167 178.762 176.600 -0.008 0.000 1.000 209 E CA 1.374 57.786 56.400 0.019 0.000 0.803 209 E CB -0.324 29.394 29.700 0.030 0.000 0.750 209 E HN 0.597 nan 8.360 nan 0.000 0.448 210 A N 1.376 124.202 122.820 0.009 0.000 1.873 210 A HA -0.234 4.069 4.320 -0.027 0.000 0.218 210 A C 2.214 179.766 177.584 -0.053 0.000 1.193 210 A CA 1.581 53.618 52.037 0.000 0.000 0.629 210 A CB -0.805 18.219 19.000 0.041 0.000 0.826 210 A HN 0.252 nan 8.150 nan 0.000 0.447 211 L N 0.864 122.007 121.223 -0.133 0.000 2.013 211 L HA -0.242 4.082 4.340 -0.027 0.000 0.212 211 L C 1.924 178.695 176.870 -0.164 0.000 1.073 211 L CA 2.507 57.213 54.840 -0.223 0.000 0.753 211 L CB -1.207 40.539 42.059 -0.522 0.000 0.890 211 L HN 0.567 nan 8.230 nan 0.000 0.432 212 N N -1.141 117.473 118.700 -0.143 0.000 2.025 212 N HA -0.286 4.437 4.740 -0.027 0.000 0.194 212 N C 1.832 177.297 175.510 -0.076 0.000 1.044 212 N CA 1.475 54.457 53.050 -0.113 0.000 0.851 212 N CB -0.271 38.166 38.487 -0.084 0.000 1.036 212 N HN 0.434 nan 8.380 nan 0.000 0.422 213 Q N 0.568 120.337 119.800 -0.051 0.000 2.112 213 Q HA -0.168 4.155 4.340 -0.027 0.000 0.206 213 Q C 2.133 178.118 176.000 -0.025 0.000 0.987 213 Q CA 1.893 57.679 55.803 -0.029 0.000 0.858 213 Q CB -0.183 28.547 28.738 -0.014 0.000 0.905 213 Q HN 0.429 nan 8.270 nan 0.000 0.420 214 A N -0.069 122.731 122.820 -0.034 0.000 1.841 214 A HA -0.211 4.093 4.320 -0.027 0.000 0.216 214 A C 2.249 179.814 177.584 -0.032 0.000 1.199 214 A CA 2.054 54.075 52.037 -0.028 0.000 0.621 214 A CB -1.453 17.523 19.000 -0.039 0.000 0.835 214 A HN 0.445 nan 8.150 nan 0.000 0.445 215 V N -1.223 118.658 119.914 -0.055 0.000 2.453 215 V HA -0.267 3.837 4.120 -0.027 0.000 0.252 215 V C 2.169 178.244 176.094 -0.032 0.000 1.068 215 V CA 3.012 65.282 62.300 -0.050 0.000 1.070 215 V CB -0.934 30.841 31.823 -0.080 0.000 0.664 215 V HN 0.610 nan 8.190 nan 0.000 0.461 216 E N 1.209 121.389 120.200 -0.033 0.000 2.072 216 E HA -0.102 4.232 4.350 -0.027 0.000 0.190 216 E C 1.854 178.454 176.600 0.001 0.000 0.982 216 E CA 1.918 58.303 56.400 -0.026 0.000 0.803 216 E CB -0.649 29.032 29.700 -0.032 0.000 0.755 216 E HN 0.711 nan 8.360 nan 0.000 0.453 217 I N 0.306 120.892 120.570 0.027 0.000 2.454 217 I HA -0.193 3.961 4.170 -0.027 0.000 0.254 217 I C 2.134 178.346 176.117 0.159 0.000 1.156 217 I CA 0.568 61.927 61.300 0.099 0.000 1.433 217 I CB -0.178 37.874 38.000 0.086 0.000 1.082 217 I HN 0.214 nan 8.210 nan 0.000 0.432 218 L N 0.485 121.750 121.223 0.069 0.000 2.162 218 L HA -0.045 4.279 4.340 -0.027 0.000 0.205 218 L C 2.505 179.430 176.870 0.093 0.000 1.086 218 L CA 1.508 56.392 54.840 0.074 0.000 0.778 218 L CB -0.648 41.423 42.059 0.021 0.000 0.928 218 L HN 0.057 nan 8.230 nan 0.000 0.446 219 R N -0.173 120.349 120.500 0.036 0.000 2.062 219 R HA -0.195 4.129 4.340 -0.027 0.000 0.231 219 R C 2.218 178.494 176.300 -0.040 0.000 1.136 219 R CA 1.883 57.988 56.100 0.008 0.000 0.948 219 R CB -0.259 30.028 30.300 -0.021 0.000 0.845 219 R HN 0.489 nan 8.270 nan 0.000 0.430 220 E N -0.842 119.301 120.200 -0.094 0.000 2.160 220 E HA -0.205 4.129 4.350 -0.027 0.000 0.195 220 E C 1.886 178.186 176.600 -0.500 0.000 0.991 220 E CA 1.042 57.266 56.400 -0.293 0.000 0.810 220 E CB 0.023 29.562 29.700 -0.268 0.000 0.742 220 E HN 0.454 nan 8.360 nan 0.000 0.466 221 H N -0.584 118.366 119.070 -0.201 0.000 2.470 221 H HA 0.014 4.554 4.556 -0.026 0.000 0.289 221 H C 1.907 177.206 175.328 -0.049 0.000 1.033 221 H CA 0.753 56.781 56.048 -0.034 0.000 1.331 221 H CB 0.319 30.132 29.762 0.086 0.000 1.414 221 H HN 0.208 nan 8.280 nan 0.000 0.545 222 L N 0.172 121.491 121.223 0.161 0.000 2.478 222 L HA -0.069 4.255 4.340 -0.027 0.000 0.223 222 L C 2.408 179.451 176.870 0.289 0.000 1.140 222 L CA 0.896 55.953 54.840 0.361 0.000 0.842 222 L CB 0.021 42.233 42.059 0.256 0.000 0.953 222 L HN 0.179 nan 8.230 nan 0.000 0.452 223 T N -2.473 112.079 114.554 -0.003 0.000 3.057 223 T HA -0.080 4.253 4.350 -0.027 0.000 0.254 223 T C 1.524 176.193 174.700 -0.051 0.000 1.094 223 T CA 0.187 62.269 62.100 -0.030 0.000 1.088 223 T CB -0.100 68.686 68.868 -0.137 0.000 0.934 223 T HN 0.186 nan 8.240 nan 0.000 0.497 224 Y N 0.696 120.872 120.300 -0.207 0.000 2.716 224 Y HA 0.212 4.746 4.550 -0.028 0.000 0.302 224 Y C 0.764 176.487 175.900 -0.295 0.000 1.160 224 Y CA -0.198 57.718 58.100 -0.308 0.000 1.362 224 Y CB -0.860 37.321 38.460 -0.466 0.000 0.988 224 Y HN 0.377 nan 8.280 nan 0.000 0.546 225 F N -0.927 119.105 119.950 0.138 0.000 2.777 225 F HA 0.092 4.602 4.527 -0.028 0.000 0.291 225 F C 1.748 177.581 175.800 0.055 0.000 1.187 225 F CA 0.042 58.093 58.000 0.085 0.000 1.406 225 F CB -0.251 38.789 39.000 0.066 0.000 0.982 225 F HN -0.004 nan 8.300 nan 0.000 0.509 226 S N -1.222 114.582 115.700 0.174 0.000 2.444 226 S HA 0.083 4.536 4.470 -0.027 0.000 0.223 226 S C 0.651 175.302 174.600 0.084 0.000 1.054 226 S CA -0.038 58.231 58.200 0.115 0.000 0.947 226 S CB -0.088 63.156 63.200 0.074 0.000 0.850 226 S HN 0.159 nan 8.310 nan 0.000 0.527 227 N N 3.762 122.504 118.700 0.070 0.000 2.500 227 N HA 0.478 5.202 4.740 -0.027 0.000 0.236 227 N C -2.646 172.892 175.510 0.048 0.000 1.022 227 N CA -0.898 52.181 53.050 0.049 0.000 0.935 227 N CB 0.587 39.095 38.487 0.035 0.000 1.147 227 N HN 0.337 nan 8.380 nan 0.000 0.512 228 P HA 0.036 nan 4.420 nan 0.000 0.271 228 P C 0.112 177.430 177.300 0.030 0.000 1.233 228 P CA 0.135 63.261 63.100 0.044 0.000 0.795 228 P CB 0.841 32.564 31.700 0.038 0.000 0.936 229 Q N 0.000 119.816 119.800 0.027 0.000 2.315 229 Q HA 0.000 4.324 4.340 -0.027 0.000 0.214 229 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 229 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481