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 2ppb_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 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 L N -1.730 119.487 121.223 -0.010 0.000 2.688 2 L HA 0.539 4.879 4.340 -0.000 0.000 0.216 2 L C 0.955 177.819 176.870 -0.010 0.000 1.036 2 L CA 0.795 55.630 54.840 -0.009 0.000 0.906 2 L CB -0.676 41.379 42.059 -0.007 0.000 1.501 2 L HN 0.695 nan 8.230 nan 0.000 0.489 3 D N 0.344 120.737 120.400 -0.011 0.000 2.188 3 D HA -0.042 4.598 4.640 -0.000 0.000 0.239 3 D C 1.925 178.215 176.300 -0.017 0.000 1.059 3 D CA 1.682 55.674 54.000 -0.013 0.000 0.931 3 D CB 0.079 40.871 40.800 -0.012 0.000 1.011 3 D HN 0.185 nan 8.370 nan 0.000 0.424 4 S N -1.603 114.085 115.700 -0.020 0.000 2.425 4 S HA 0.023 4.493 4.470 -0.000 0.000 0.225 4 S C 1.640 176.220 174.600 -0.033 0.000 1.024 4 S CA 0.659 58.842 58.200 -0.028 0.000 0.951 4 S CB -0.180 63.002 63.200 -0.030 0.000 0.796 4 S HN 0.157 nan 8.310 nan 0.000 0.498 5 K N 0.964 121.347 120.400 -0.028 0.000 2.076 5 K HA 0.169 4.489 4.320 -0.000 0.000 0.204 5 K C 1.832 178.417 176.600 -0.025 0.000 1.051 5 K CA 0.711 56.980 56.287 -0.030 0.000 0.949 5 K CB -0.428 32.057 32.500 -0.026 0.000 0.726 5 K HN 0.180 nan 8.250 nan 0.000 0.443 6 L N 1.749 122.960 121.223 -0.019 0.000 2.083 6 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 6 L C 0.936 177.797 176.870 -0.015 0.000 1.083 6 L CA 1.510 56.342 54.840 -0.014 0.000 0.752 6 L CB -0.489 41.564 42.059 -0.010 0.000 0.899 6 L HN 0.059 nan 8.230 nan 0.000 0.433 7 K N 1.012 121.401 120.400 -0.019 0.000 2.146 7 K HA 0.171 4.491 4.320 -0.000 0.000 0.220 7 K C -0.693 175.889 176.600 -0.030 0.000 1.227 7 K CA 0.290 56.565 56.287 -0.021 0.000 1.185 7 K CB -0.615 31.870 32.500 -0.024 0.000 1.333 7 K HN 0.247 nan 8.250 nan 0.000 0.242 8 A N 3.821 126.628 122.820 -0.022 0.000 2.354 8 A HA 0.561 4.881 4.320 -0.000 0.000 0.321 8 A C -2.601 174.974 177.584 -0.015 0.000 1.125 8 A CA -1.823 50.196 52.037 -0.029 0.000 0.799 8 A CB 0.870 19.853 19.000 -0.028 0.000 1.293 8 A HN 0.396 nan 8.150 nan 0.000 0.452 9 P HA 0.115 nan 4.420 nan 0.000 0.257 9 P C -0.558 176.774 177.300 0.052 0.000 1.189 9 P CA 0.327 63.431 63.100 0.007 0.000 0.780 9 P CB 0.218 31.903 31.700 -0.025 0.000 0.772 10 V N 6.363 126.322 119.914 0.076 0.000 2.381 10 V HA 0.016 4.136 4.120 -0.000 0.000 0.257 10 V C 0.462 176.673 176.094 0.196 0.000 1.057 10 V CA -0.066 62.296 62.300 0.103 0.000 1.013 10 V CB -1.068 30.795 31.823 0.065 0.000 1.069 10 V HN 0.379 nan 8.190 nan 0.000 0.484 11 F N 5.674 125.625 119.950 0.001 0.000 2.466 11 F HA 0.397 4.924 4.527 -0.000 0.000 0.363 11 F C 0.861 176.675 175.800 0.024 0.000 1.109 11 F CA -0.585 57.422 58.000 0.011 0.000 1.161 11 F CB 0.748 39.743 39.000 -0.008 0.000 1.117 11 F HN 0.565 nan 8.300 nan 0.000 0.539 12 T N 4.666 119.141 114.554 -0.131 0.000 2.823 12 T HA 0.718 5.068 4.350 -0.000 0.000 0.279 12 T C -0.715 173.798 174.700 -0.313 0.000 0.998 12 T CA -0.652 61.344 62.100 -0.173 0.000 0.994 12 T CB 1.246 70.072 68.868 -0.070 0.000 0.960 12 T HN 0.553 nan 8.240 nan 0.000 0.448 13 V N 1.269 121.034 119.914 -0.249 0.000 2.680 13 V HA 0.824 4.943 4.120 -0.000 0.000 0.309 13 V C -0.607 175.360 176.094 -0.212 0.000 1.052 13 V CA -1.280 60.890 62.300 -0.217 0.000 0.908 13 V CB 1.745 33.482 31.823 -0.144 0.000 1.001 13 V HN 1.031 nan 8.190 nan 0.000 0.431 14 R N 1.814 122.124 120.500 -0.317 0.000 2.713 14 R HA 0.545 4.885 4.340 -0.000 0.000 0.282 14 R C -0.964 175.037 176.300 -0.498 0.000 1.472 14 R CA -0.251 55.647 56.100 -0.337 0.000 1.060 14 R CB 1.804 31.918 30.300 -0.310 0.000 1.237 14 R HN 0.921 nan 8.270 nan 0.000 0.484 15 T N 1.763 116.102 114.554 -0.358 0.000 2.841 15 T HA 0.281 4.631 4.350 -0.000 0.000 0.285 15 T C -0.954 173.606 174.700 -0.233 0.000 0.991 15 T CA -0.612 61.260 62.100 -0.380 0.000 0.966 15 T CB 1.108 69.827 68.868 -0.247 0.000 0.962 15 T HN 0.273 nan 8.240 nan 0.000 0.438 16 Q N 3.152 122.817 119.800 -0.224 0.000 2.333 16 Q HA 0.559 4.899 4.340 -0.000 0.000 0.265 16 Q C 0.818 176.790 176.000 -0.048 0.000 0.989 16 Q CA -0.240 55.508 55.803 -0.091 0.000 0.842 16 Q CB 1.313 30.036 28.738 -0.026 0.000 1.262 16 Q HN 1.226 nan 8.270 nan 0.000 0.451 17 G N 2.699 111.482 108.800 -0.028 0.000 2.645 17 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.246 17 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.246 17 G C 0.014 174.906 174.900 -0.014 0.000 1.322 17 G CA -0.081 45.016 45.100 -0.006 0.000 0.898 17 G HN 0.673 nan 8.290 nan 0.000 0.573 18 R N 0.092 120.597 120.500 0.008 0.000 2.432 18 R HA 0.306 4.646 4.340 -0.000 0.000 0.260 18 R C 1.571 177.888 176.300 0.029 0.000 0.935 18 R CA 0.719 56.828 56.100 0.014 0.000 1.080 18 R CB 0.488 30.803 30.300 0.025 0.000 1.155 18 R HN 0.503 nan 8.270 nan 0.000 0.531 19 E N -0.001 120.219 120.200 0.034 0.000 2.094 19 E HA 0.034 4.384 4.350 -0.000 0.000 0.193 19 E C -0.274 176.320 176.600 -0.010 0.000 0.950 19 E CA 0.608 57.052 56.400 0.073 0.000 0.842 19 E CB 0.106 29.884 29.700 0.129 0.000 0.816 19 E HN 0.216 nan 8.360 nan 0.000 0.465 20 Y N -0.163 119.962 120.300 -0.293 0.000 2.420 20 Y HA 0.597 5.147 4.550 -0.000 0.000 0.334 20 Y C -0.396 175.190 175.900 -0.524 0.000 1.094 20 Y CA -0.718 56.990 58.100 -0.653 0.000 1.126 20 Y CB 1.678 39.756 38.460 -0.637 0.000 1.217 20 Y HN 0.045 nan 8.280 nan 0.000 0.462 21 G N 5.487 113.613 108.800 -1.124 0.000 2.152 21 G HA2 0.141 4.101 3.960 -0.000 0.000 0.290 21 G HA3 0.141 4.101 3.960 -0.000 0.000 0.290 21 G C -1.879 172.010 174.900 -1.684 0.000 1.307 21 G CA -0.706 43.637 45.100 -1.261 0.000 1.289 21 G HN 0.630 nan 8.290 nan 0.000 0.612 22 E N 0.765 120.046 120.200 -1.531 0.000 2.343 22 E HA 0.527 4.877 4.350 -0.000 0.000 0.269 22 E C -0.961 174.991 176.600 -1.080 0.000 1.047 22 E CA -0.241 55.534 56.400 -1.041 0.000 0.874 22 E CB 1.297 30.642 29.700 -0.592 0.000 1.033 22 E HN 0.271 nan 8.360 nan 0.000 0.409 23 F N 1.533 121.386 119.950 -0.161 0.000 2.659 23 F HA 0.248 4.775 4.527 -0.000 0.000 0.342 23 F C -0.355 175.420 175.800 -0.042 0.000 1.168 23 F CA -0.790 57.099 58.000 -0.184 0.000 1.003 23 F CB 1.104 40.058 39.000 -0.076 0.000 1.267 23 F HN 0.046 nan 8.300 nan 0.000 0.463 24 V N 4.772 124.725 119.914 0.064 0.000 2.532 24 V HA 0.646 4.766 4.120 -0.000 0.000 0.295 24 V C -0.493 175.729 176.094 0.214 0.000 1.041 24 V CA -0.819 61.552 62.300 0.119 0.000 0.926 24 V CB 2.062 33.912 31.823 0.045 0.000 0.992 24 V HN 0.641 nan 8.190 nan 0.000 0.457 25 L N 4.772 126.138 121.223 0.239 0.000 2.541 25 L HA 0.848 5.188 4.340 -0.000 0.000 0.266 25 L C -0.991 175.962 176.870 0.139 0.000 0.966 25 L CA -0.034 54.959 54.840 0.256 0.000 0.871 25 L CB 1.639 43.886 42.059 0.313 0.000 1.232 25 L HN 0.812 nan 8.230 nan 0.000 0.408 26 E N 4.395 124.656 120.200 0.102 0.000 2.430 26 E HA 0.665 5.015 4.350 -0.000 0.000 0.279 26 E C -3.224 173.398 176.600 0.036 0.000 1.003 26 E CA -2.122 54.314 56.400 0.060 0.000 0.801 26 E CB 1.853 31.590 29.700 0.060 0.000 1.313 26 E HN 0.326 nan 8.360 nan 0.000 0.459 27 P HA 0.515 nan 4.420 nan 0.000 0.278 27 P C -0.748 176.535 177.300 -0.028 0.000 1.258 27 P CA -0.503 62.598 63.100 0.002 0.000 0.811 27 P CB 0.690 32.385 31.700 -0.008 0.000 1.063 28 L N 0.040 121.246 121.223 -0.027 0.000 2.371 28 L HA 0.481 4.821 4.340 -0.000 0.000 0.262 28 L C 0.817 177.623 176.870 -0.106 0.000 1.006 28 L CA -1.079 53.711 54.840 -0.083 0.000 0.818 28 L CB 1.434 43.509 42.059 0.026 0.000 1.354 28 L HN 0.239 nan 8.230 nan 0.000 0.415 29 E N 0.888 120.883 120.200 -0.342 0.000 4.428 29 E HA 0.078 4.428 4.350 -0.000 0.000 0.575 29 E C -0.089 176.630 176.600 0.199 0.000 0.701 29 E CA 0.006 56.292 56.400 -0.190 0.000 3.828 29 E CB 0.159 29.556 29.700 -0.506 0.000 2.242 29 E HN 0.329 nan 8.360 nan 0.000 0.355 30 R N -0.570 120.182 120.500 0.420 0.000 2.221 30 R HA 0.352 4.692 4.340 -0.000 0.000 0.327 30 R C 0.203 176.704 176.300 0.334 0.000 1.033 30 R CA 0.762 57.059 56.100 0.329 0.000 0.887 30 R CB 0.455 30.877 30.300 0.203 0.000 1.057 30 R HN 0.600 nan 8.270 nan 0.000 0.455 31 G N 3.757 112.673 108.800 0.193 0.000 2.323 31 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.292 31 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.292 31 G C 0.034 174.901 174.900 -0.054 0.000 1.040 31 G CA 0.629 45.760 45.100 0.052 0.000 0.942 31 G HN 0.621 nan 8.290 nan 0.000 0.506 32 F N -0.208 119.748 119.950 0.010 0.000 2.559 32 F HA 0.257 4.784 4.527 -0.000 0.000 0.286 32 F C 2.674 178.463 175.800 -0.019 0.000 1.108 32 F CA 1.019 59.015 58.000 -0.007 0.000 1.436 32 F CB -0.388 38.607 39.000 -0.008 0.000 1.130 32 F HN 0.237 nan 8.300 nan 0.000 0.584 33 G N 0.456 109.367 108.800 0.186 0.000 2.469 33 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 33 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 33 G C 1.677 176.575 174.900 -0.003 0.000 1.150 33 G CA 1.596 46.755 45.100 0.099 0.000 0.763 33 G HN 0.237 nan 8.290 nan 0.000 0.561 34 V N 1.095 121.024 119.914 0.026 0.000 2.358 34 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 34 V C 3.068 179.088 176.094 -0.123 0.000 1.047 34 V CA 2.271 64.567 62.300 -0.007 0.000 1.035 34 V CB -1.300 30.564 31.823 0.069 0.000 0.658 34 V HN 0.408 nan 8.190 nan 0.000 0.452 35 T N 0.797 115.289 114.554 -0.103 0.000 2.881 35 T HA -0.037 4.313 4.350 -0.000 0.000 0.270 35 T C 1.771 176.401 174.700 -0.116 0.000 1.068 35 T CA 1.492 63.517 62.100 -0.125 0.000 1.131 35 T CB -0.232 68.520 68.868 -0.193 0.000 0.871 35 T HN 0.375 nan 8.240 nan 0.000 0.479 36 L N 0.261 121.415 121.223 -0.114 0.000 2.269 36 L HA 0.305 4.645 4.340 -0.000 0.000 0.200 36 L C 3.093 179.816 176.870 -0.244 0.000 1.069 36 L CA 0.795 55.563 54.840 -0.119 0.000 0.804 36 L CB -1.099 40.931 42.059 -0.049 0.000 0.987 36 L HN 0.282 nan 8.230 nan 0.000 0.468 37 G N 0.425 108.964 108.800 -0.435 0.000 2.446 37 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.217 37 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.217 37 G C 1.313 175.577 174.900 -1.060 0.000 1.168 37 G CA 1.172 45.738 45.100 -0.891 0.000 0.771 37 G HN 0.434 nan 8.290 nan 0.000 0.551 38 N N 0.885 119.057 118.700 -0.879 0.000 2.058 38 N HA -0.077 4.663 4.740 -0.000 0.000 0.191 38 N C -0.277 175.175 175.510 -0.097 0.000 1.037 38 N CA 1.146 54.036 53.050 -0.268 0.000 0.848 38 N CB -0.227 38.247 38.487 -0.022 0.000 1.021 38 N HN 0.170 nan 8.380 nan 0.000 0.422 39 P HA -0.127 nan 4.420 nan 0.000 0.214 39 P C 1.478 178.751 177.300 -0.046 0.000 1.163 39 P CA 1.119 64.184 63.100 -0.058 0.000 0.883 39 P CB -0.093 31.570 31.700 -0.061 0.000 0.788 40 L N -0.970 120.211 121.223 -0.070 0.000 2.081 40 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 40 L C 2.781 179.669 176.870 0.029 0.000 1.080 40 L CA 1.663 56.484 54.840 -0.031 0.000 0.754 40 L CB -0.818 41.215 42.059 -0.043 0.000 0.893 40 L HN -0.026 nan 8.230 nan 0.000 0.433 41 R N 0.766 121.298 120.500 0.054 0.000 2.070 41 R HA -0.161 4.179 4.340 -0.000 0.000 0.233 41 R C 2.490 178.861 176.300 0.119 0.000 1.137 41 R CA 1.467 57.663 56.100 0.160 0.000 0.945 41 R CB -0.121 30.371 30.300 0.320 0.000 0.845 41 R HN 0.249 nan 8.270 nan 0.000 0.430 42 R N 0.082 120.633 120.500 0.085 0.000 2.159 42 R HA -0.091 4.248 4.340 -0.000 0.000 0.237 42 R C 2.212 178.538 176.300 0.043 0.000 1.131 42 R CA 1.229 57.366 56.100 0.062 0.000 0.982 42 R CB -0.145 30.178 30.300 0.038 0.000 0.868 42 R HN 0.326 nan 8.270 nan 0.000 0.453 43 I N 0.607 121.193 120.570 0.028 0.000 2.235 43 I HA -0.197 3.973 4.170 -0.000 0.000 0.241 43 I C 2.246 178.389 176.117 0.044 0.000 1.085 43 I CA 1.168 62.477 61.300 0.014 0.000 1.378 43 I CB -0.777 37.216 38.000 -0.011 0.000 1.076 43 I HN 0.174 nan 8.210 nan 0.000 0.415 44 L N 0.219 121.481 121.223 0.064 0.000 2.189 44 L HA -0.232 4.107 4.340 -0.000 0.000 0.214 44 L C 2.515 179.446 176.870 0.101 0.000 1.097 44 L CA 1.226 56.119 54.840 0.089 0.000 0.764 44 L CB -0.392 41.740 42.059 0.122 0.000 0.900 44 L HN 0.246 nan 8.230 nan 0.000 0.436 45 L N -2.287 118.995 121.223 0.100 0.000 2.221 45 L HA -0.057 4.283 4.340 -0.000 0.000 0.202 45 L C 2.549 179.482 176.870 0.104 0.000 1.074 45 L CA 0.786 55.690 54.840 0.106 0.000 0.795 45 L CB 0.083 42.203 42.059 0.101 0.000 0.960 45 L HN 0.108 nan 8.230 nan 0.000 0.458 46 S N -1.676 114.076 115.700 0.086 0.000 2.460 46 S HA -0.038 4.432 4.470 -0.000 0.000 0.226 46 S C 2.070 176.708 174.600 0.063 0.000 1.057 46 S CA 0.893 59.144 58.200 0.086 0.000 0.948 46 S CB 0.118 63.361 63.200 0.071 0.000 0.822 46 S HN 0.296 nan 8.310 nan 0.000 0.512 47 S N 1.926 117.652 115.700 0.045 0.000 2.343 47 S HA 0.122 4.592 4.470 -0.000 0.000 0.219 47 S C 0.758 175.375 174.600 0.030 0.000 1.033 47 S CA 0.658 58.877 58.200 0.030 0.000 1.014 47 S CB -0.572 62.640 63.200 0.019 0.000 0.915 47 S HN 0.544 nan 8.310 nan 0.000 0.435 48 I N 4.169 124.763 120.570 0.040 0.000 2.978 48 I HA -0.003 4.167 4.170 -0.000 0.000 0.293 48 I C -2.507 173.628 176.117 0.030 0.000 1.218 48 I CA -1.134 60.187 61.300 0.035 0.000 1.393 48 I CB -0.358 37.672 38.000 0.050 0.000 1.394 48 I HN 0.066 nan 8.210 nan 0.000 0.541 49 P HA 0.230 nan 4.420 nan 0.000 0.271 49 P C 0.245 177.534 177.300 -0.018 0.000 1.218 49 P CA -0.080 62.999 63.100 -0.034 0.000 0.780 49 P CB 1.136 32.800 31.700 -0.060 0.000 0.901 50 G N 0.378 109.178 108.800 0.001 0.000 2.896 50 G HA2 0.694 4.653 3.960 -0.000 0.000 0.247 50 G HA3 0.694 4.653 3.960 -0.000 0.000 0.247 50 G C -1.504 173.409 174.900 0.022 0.000 1.187 50 G CA -0.505 44.607 45.100 0.020 0.000 0.837 50 G HN 0.564 nan 8.290 nan 0.000 0.559 51 T N -2.657 111.925 114.554 0.046 0.000 3.109 51 T HA 0.794 5.144 4.350 -0.000 0.000 0.311 51 T C -0.658 174.042 174.700 0.001 0.000 1.011 51 T CA 0.120 62.218 62.100 -0.004 0.000 1.026 51 T CB 1.330 70.025 68.868 -0.288 0.000 1.047 51 T HN 1.915 nan 8.240 nan 0.000 0.448 52 A N 2.426 125.207 122.820 -0.065 0.000 2.539 52 A HA 0.778 5.098 4.320 -0.000 0.000 0.296 52 A C -0.431 177.037 177.584 -0.192 0.000 1.073 52 A CA -0.972 50.921 52.037 -0.239 0.000 0.700 52 A CB 1.625 20.280 19.000 -0.575 0.000 1.296 52 A HN 1.007 nan 8.150 nan 0.000 0.405 53 V N 2.226 122.048 119.914 -0.154 0.000 2.450 53 V HA 0.136 4.256 4.120 -0.000 0.000 0.281 53 V C 1.129 177.139 176.094 -0.140 0.000 1.019 53 V CA 1.070 63.304 62.300 -0.110 0.000 1.062 53 V CB 0.171 31.946 31.823 -0.081 0.000 0.979 53 V HN 0.993 nan 8.190 nan 0.000 0.477 54 T N 2.346 116.827 114.554 -0.120 0.000 3.044 54 T HA 0.109 4.459 4.350 -0.000 0.000 0.255 54 T C 0.696 175.361 174.700 -0.058 0.000 1.073 54 T CA 0.793 62.786 62.100 -0.178 0.000 1.125 54 T CB 0.304 69.034 68.868 -0.229 0.000 0.908 54 T HN 0.615 nan 8.240 nan 0.000 0.480 55 S N -0.248 115.448 115.700 -0.007 0.000 2.587 55 S HA 0.639 5.109 4.470 -0.000 0.000 0.269 55 S C -2.000 172.638 174.600 0.063 0.000 1.154 55 S CA -0.659 57.574 58.200 0.054 0.000 0.824 55 S CB 1.552 64.790 63.200 0.064 0.000 1.118 55 S HN -0.009 nan 8.310 nan 0.000 0.462 56 V N 2.624 122.596 119.914 0.097 0.000 3.049 56 V HA 0.603 4.723 4.120 -0.000 0.000 0.309 56 V C -1.832 174.378 176.094 0.194 0.000 1.148 56 V CA -0.700 61.674 62.300 0.123 0.000 0.990 56 V CB 1.989 33.864 31.823 0.086 0.000 1.039 56 V HN 0.878 nan 8.190 nan 0.000 0.430 57 Y N 3.927 124.252 120.300 0.041 0.000 2.373 57 Y HA 0.601 5.151 4.550 -0.000 0.000 0.327 57 Y C -0.653 175.263 175.900 0.027 0.000 1.036 57 Y CA -0.901 57.216 58.100 0.028 0.000 1.265 57 Y CB 0.855 39.330 38.460 0.024 0.000 1.108 57 Y HN 0.491 nan 8.280 nan 0.000 0.471 58 I N 4.916 125.297 120.570 -0.314 0.000 2.575 58 I HA 0.088 4.258 4.170 -0.000 0.000 0.285 58 I C 1.350 177.103 176.117 -0.607 0.000 1.085 58 I CA 0.150 61.261 61.300 -0.315 0.000 1.403 58 I CB 1.424 39.315 38.000 -0.182 0.000 1.409 58 I HN 0.694 nan 8.210 nan 0.000 0.557 59 E N 3.491 123.460 120.200 -0.386 0.000 2.047 59 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 59 E C 1.272 177.711 176.600 -0.267 0.000 0.987 59 E CA 1.645 57.832 56.400 -0.354 0.000 0.799 59 E CB 0.051 29.689 29.700 -0.103 0.000 0.752 59 E HN 0.774 nan 8.360 nan 0.000 0.449 60 D N -0.987 119.309 120.400 -0.173 0.000 2.349 60 D HA -0.007 4.633 4.640 -0.000 0.000 0.215 60 D C 0.453 176.690 176.300 -0.106 0.000 1.016 60 D CA -0.019 53.917 54.000 -0.106 0.000 0.870 60 D CB 0.260 41.023 40.800 -0.061 0.000 0.917 60 D HN -0.170 nan 8.370 nan 0.000 0.524 61 V N 1.334 121.154 119.914 -0.157 0.000 2.607 61 V HA 0.139 4.259 4.120 -0.000 0.000 0.289 61 V C 0.843 176.866 176.094 -0.119 0.000 1.053 61 V CA -0.615 61.623 62.300 -0.103 0.000 0.996 61 V CB 1.527 33.296 31.823 -0.090 0.000 0.995 61 V HN 0.125 nan 8.190 nan 0.000 0.476 62 L N 2.824 124.019 121.223 -0.047 0.000 2.433 62 L HA 0.427 4.767 4.340 -0.000 0.000 0.200 62 L C 0.951 177.703 176.870 -0.196 0.000 1.059 62 L CA 0.879 55.650 54.840 -0.116 0.000 0.835 62 L CB -0.938 41.049 42.059 -0.120 0.000 1.076 62 L HN 0.582 nan 8.230 nan 0.000 0.481 63 H N -0.003 119.099 119.070 0.054 0.000 2.693 63 H HA 0.315 4.871 4.556 -0.000 0.000 0.348 63 H C 0.153 175.538 175.328 0.094 0.000 1.222 63 H CA -0.601 55.503 56.048 0.094 0.000 1.270 63 H CB 2.122 31.958 29.762 0.123 0.000 1.798 63 H HN 0.006 nan 8.280 nan 0.000 0.592 64 E N 1.126 121.490 120.200 0.274 0.000 2.285 64 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 64 E C 0.304 176.907 176.600 0.006 0.000 0.997 64 E CA 0.594 57.053 56.400 0.098 0.000 0.845 64 E CB 0.177 29.904 29.700 0.045 0.000 0.782 64 E HN 0.383 nan 8.360 nan 0.000 0.491 65 F N 0.532 120.522 119.950 0.066 0.000 2.713 65 F HA 0.198 4.725 4.527 -0.000 0.000 0.294 65 F C 0.803 176.616 175.800 0.022 0.000 1.152 65 F CA -0.153 57.863 58.000 0.028 0.000 1.385 65 F CB 0.432 39.433 39.000 0.002 0.000 0.981 65 F HN -0.261 nan 8.300 nan 0.000 0.514 66 S N -0.517 115.277 115.700 0.156 0.000 2.713 66 S HA 0.511 4.981 4.470 -0.000 0.000 0.283 66 S C 0.136 174.765 174.600 0.048 0.000 1.161 66 S CA -0.463 57.798 58.200 0.101 0.000 0.999 66 S CB 1.633 64.888 63.200 0.092 0.000 1.039 66 S HN 0.156 nan 8.310 nan 0.000 0.548 67 T N 1.321 115.895 114.554 0.034 0.000 2.848 67 T HA 0.605 4.955 4.350 -0.000 0.000 0.285 67 T C -0.917 173.784 174.700 0.002 0.000 0.995 67 T CA -0.677 61.430 62.100 0.012 0.000 0.970 67 T CB 0.072 68.948 68.868 0.014 0.000 0.976 67 T HN 0.420 nan 8.240 nan 0.000 0.441 68 I N 6.509 127.073 120.570 -0.011 0.000 2.331 68 I HA 0.353 4.522 4.170 -0.000 0.000 0.292 68 I C -2.118 173.988 176.117 -0.018 0.000 0.998 68 I CA -2.524 58.764 61.300 -0.019 0.000 1.267 68 I CB 1.446 39.428 38.000 -0.030 0.000 1.386 68 I HN 0.430 nan 8.210 nan 0.000 0.476 69 P HA 0.063 nan 4.420 nan 0.000 0.268 69 P C 0.922 178.211 177.300 -0.020 0.000 1.208 69 P CA 0.523 63.614 63.100 -0.015 0.000 0.777 69 P CB 0.645 32.338 31.700 -0.012 0.000 0.875 70 G N 0.316 109.105 108.800 -0.018 0.000 2.196 70 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.268 70 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.268 70 G C -0.060 174.824 174.900 -0.028 0.000 0.975 70 G CA 0.300 45.387 45.100 -0.022 0.000 0.648 70 G HN 0.518 nan 8.290 nan 0.000 0.538 71 V N 0.359 120.256 119.914 -0.028 0.000 2.350 71 V HA 0.516 4.636 4.120 -0.000 0.000 0.285 71 V C 1.252 177.328 176.094 -0.030 0.000 1.014 71 V CA -0.025 62.255 62.300 -0.035 0.000 0.831 71 V CB 1.450 33.251 31.823 -0.037 0.000 1.000 71 V HN 0.269 nan 8.190 nan 0.000 0.433 72 K N 3.826 124.206 120.400 -0.033 0.000 1.987 72 K HA -0.127 4.193 4.320 -0.000 0.000 0.216 72 K C 1.051 177.636 176.600 -0.024 0.000 1.051 72 K CA 1.551 57.822 56.287 -0.026 0.000 0.942 72 K CB -0.025 32.457 32.500 -0.029 0.000 0.722 72 K HN 0.809 nan 8.250 nan 0.000 0.444 73 E N 1.429 121.610 120.200 -0.032 0.000 2.436 73 E HA -0.043 4.307 4.350 -0.000 0.000 0.262 73 E C -0.457 176.128 176.600 -0.025 0.000 1.063 73 E CA 0.112 56.495 56.400 -0.028 0.000 0.944 73 E CB 0.250 29.930 29.700 -0.034 0.000 0.950 73 E HN 0.240 nan 8.360 nan 0.000 0.444 74 D N -0.018 120.367 120.400 -0.024 0.000 2.229 74 D HA 0.106 4.746 4.640 -0.000 0.000 0.249 74 D C 1.070 177.347 176.300 -0.038 0.000 1.027 74 D CA -0.633 53.352 54.000 -0.025 0.000 0.923 74 D CB 1.581 42.368 40.800 -0.021 0.000 1.174 74 D HN 0.103 nan 8.370 nan 0.000 0.443 75 V N 2.231 122.123 119.914 -0.037 0.000 2.313 75 V HA -0.284 3.836 4.120 -0.000 0.000 0.253 75 V C 2.212 178.261 176.094 -0.075 0.000 1.070 75 V CA 1.851 64.124 62.300 -0.045 0.000 1.057 75 V CB -0.587 31.216 31.823 -0.032 0.000 0.653 75 V HN 0.562 nan 8.190 nan 0.000 0.450 76 V N 0.136 119.974 119.914 -0.126 0.000 2.295 76 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 76 V C 2.537 178.571 176.094 -0.101 0.000 1.049 76 V CA 2.218 64.414 62.300 -0.174 0.000 1.024 76 V CB -0.815 30.839 31.823 -0.281 0.000 0.648 76 V HN 0.665 nan 8.190 nan 0.000 0.447 77 E N 0.806 120.964 120.200 -0.070 0.000 2.106 77 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 77 E C 1.943 178.528 176.600 -0.026 0.000 0.984 77 E CA 1.564 57.940 56.400 -0.041 0.000 0.806 77 E CB -0.420 29.262 29.700 -0.029 0.000 0.750 77 E HN 0.580 nan 8.360 nan 0.000 0.458 78 I N 0.578 121.132 120.570 -0.026 0.000 2.163 78 I HA -0.208 3.962 4.170 -0.000 0.000 0.240 78 I C 2.406 178.522 176.117 -0.001 0.000 1.081 78 I CA 1.298 62.593 61.300 -0.007 0.000 1.353 78 I CB -0.489 37.507 38.000 -0.007 0.000 1.054 78 I HN 0.254 nan 8.210 nan 0.000 0.407 79 I N -0.650 119.910 120.570 -0.016 0.000 2.423 79 I HA -0.264 3.905 4.170 -0.000 0.000 0.254 79 I C 2.246 178.354 176.117 -0.015 0.000 1.151 79 I CA 1.590 62.883 61.300 -0.012 0.000 1.421 79 I CB -0.650 37.334 38.000 -0.027 0.000 1.079 79 I HN 0.111 nan 8.210 nan 0.000 0.431 80 L N 1.408 122.618 121.223 -0.021 0.000 2.005 80 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 80 L C 2.299 179.169 176.870 -0.000 0.000 1.072 80 L CA 2.007 56.839 54.840 -0.014 0.000 0.744 80 L CB -1.216 40.831 42.059 -0.020 0.000 0.895 80 L HN 0.402 nan 8.230 nan 0.000 0.433 81 N N -1.234 117.470 118.700 0.007 0.000 2.272 81 N HA -0.189 4.551 4.740 -0.000 0.000 0.185 81 N C 1.810 177.333 175.510 0.022 0.000 1.014 81 N CA 0.915 53.979 53.050 0.023 0.000 0.870 81 N CB -0.076 38.432 38.487 0.035 0.000 0.975 81 N HN 0.343 nan 8.380 nan 0.000 0.433 82 L N 0.496 121.728 121.223 0.014 0.000 2.156 82 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 82 L C 2.037 178.894 176.870 -0.022 0.000 1.095 82 L CA 0.928 55.768 54.840 0.000 0.000 0.770 82 L CB -0.258 41.803 42.059 0.003 0.000 0.914 82 L HN 0.110 nan 8.230 nan 0.000 0.439 83 K N 0.196 120.584 120.400 -0.021 0.000 2.211 83 K HA -0.247 4.073 4.320 -0.000 0.000 0.204 83 K C 1.932 178.519 176.600 -0.021 0.000 1.047 83 K CA 1.439 57.707 56.287 -0.033 0.000 0.935 83 K CB -0.066 32.426 32.500 -0.015 0.000 0.728 83 K HN 0.143 nan 8.250 nan 0.000 0.452 84 E N 1.072 121.270 120.200 -0.004 0.000 2.347 84 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 84 E C -0.029 176.573 176.600 0.003 0.000 1.008 84 E CA 0.086 56.490 56.400 0.007 0.000 0.852 84 E CB 0.096 29.806 29.700 0.018 0.000 0.783 84 E HN 0.082 nan 8.360 nan 0.000 0.505 85 L N 1.163 122.381 121.223 -0.009 0.000 2.477 85 L HA 0.113 4.453 4.340 -0.000 0.000 0.272 85 L C -0.638 176.220 176.870 -0.020 0.000 1.157 85 L CA 0.035 54.864 54.840 -0.019 0.000 0.889 85 L CB 1.140 43.165 42.059 -0.055 0.000 1.158 85 L HN -0.056 nan 8.230 nan 0.000 0.473 86 V N 7.459 127.371 119.914 -0.005 0.000 2.334 86 V HA 0.548 4.668 4.120 -0.000 0.000 0.281 86 V C -0.336 175.764 176.094 0.010 0.000 1.016 86 V CA -0.344 61.957 62.300 0.001 0.000 0.832 86 V CB 1.602 33.432 31.823 0.012 0.000 0.999 86 V HN 0.627 nan 8.190 nan 0.000 0.439 87 V N 4.651 124.577 119.914 0.019 0.000 2.850 87 V HA 0.776 4.896 4.120 -0.000 0.000 0.315 87 V C -0.192 175.924 176.094 0.036 0.000 1.064 87 V CA -0.968 61.374 62.300 0.070 0.000 0.979 87 V CB 1.866 33.792 31.823 0.171 0.000 1.039 87 V HN 0.888 nan 8.190 nan 0.000 0.452 88 R N 2.266 122.825 120.500 0.098 0.000 2.521 88 R HA 0.464 4.804 4.340 -0.000 0.000 0.295 88 R C -1.819 174.588 176.300 0.177 0.000 1.183 88 R CA -0.357 55.758 56.100 0.025 0.000 0.957 88 R CB 1.203 31.517 30.300 0.022 0.000 1.171 88 R HN 0.755 nan 8.270 nan 0.000 0.494 89 F N 2.663 122.621 119.950 0.013 0.000 2.378 89 F HA 0.313 4.840 4.527 -0.000 0.000 0.325 89 F C 1.243 177.050 175.800 0.012 0.000 1.097 89 F CA -1.416 56.590 58.000 0.010 0.000 1.079 89 F CB 0.285 39.290 39.000 0.009 0.000 1.240 89 F HN 0.286 nan 8.300 nan 0.000 0.519 90 L N 1.207 122.557 121.223 0.212 0.000 2.590 90 L HA 0.297 4.637 4.340 -0.000 0.000 0.227 90 L C -0.538 176.389 176.870 0.095 0.000 1.099 90 L CA 0.404 55.310 54.840 0.110 0.000 0.872 90 L CB -1.005 41.103 42.059 0.081 0.000 1.088 90 L HN 0.878 nan 8.230 nan 0.000 0.479 91 N N -4.539 114.236 118.700 0.124 0.000 2.598 91 N HA 0.363 5.103 4.740 -0.000 0.000 0.263 91 N C -2.553 173.019 175.510 0.103 0.000 1.254 91 N CA -1.336 51.766 53.050 0.086 0.000 0.863 91 N CB 0.617 39.137 38.487 0.056 0.000 1.586 91 N HN -0.410 nan 8.380 nan 0.000 0.491 92 P HA -0.229 nan 4.420 nan 0.000 0.218 92 P C 0.798 178.137 177.300 0.064 0.000 1.150 92 P CA 1.490 64.629 63.100 0.066 0.000 0.841 92 P CB 0.138 31.860 31.700 0.036 0.000 0.784 93 S N -1.040 114.688 115.700 0.047 0.000 2.420 93 S HA -0.111 4.359 4.470 -0.000 0.000 0.237 93 S C 0.900 175.511 174.600 0.019 0.000 1.023 93 S CA 0.794 59.010 58.200 0.026 0.000 0.991 93 S CB -0.776 62.433 63.200 0.016 0.000 0.792 93 S HN 0.175 nan 8.310 nan 0.000 0.488 94 L N 2.053 123.303 121.223 0.046 0.000 2.352 94 L HA 0.272 4.612 4.340 -0.000 0.000 0.272 94 L C 0.874 177.802 176.870 0.096 0.000 1.109 94 L CA -0.352 54.480 54.840 -0.013 0.000 0.952 94 L CB 0.559 42.559 42.059 -0.099 0.000 1.314 94 L HN 0.118 nan 8.230 nan 0.000 0.427 95 Q N 0.307 120.138 119.800 0.052 0.000 2.107 95 Q HA 0.021 4.361 4.340 -0.000 0.000 0.195 95 Q C 0.875 176.940 176.000 0.108 0.000 0.964 95 Q CA 0.808 56.676 55.803 0.108 0.000 0.833 95 Q CB 0.390 29.157 28.738 0.049 0.000 0.910 95 Q HN 0.506 nan 8.270 nan 0.000 0.465 96 T N 0.491 115.039 114.554 -0.009 0.000 2.906 96 T HA 0.527 4.877 4.350 -0.000 0.000 0.302 96 T C -1.513 173.103 174.700 -0.140 0.000 1.002 96 T CA -0.588 61.490 62.100 -0.037 0.000 0.988 96 T CB 0.730 69.592 68.868 -0.010 0.000 0.972 96 T HN -0.101 nan 8.240 nan 0.000 0.447 97 V N 5.333 125.099 119.914 -0.246 0.000 2.417 97 V HA 0.503 4.623 4.120 -0.000 0.000 0.291 97 V C 0.446 176.447 176.094 -0.155 0.000 1.024 97 V CA -0.648 61.489 62.300 -0.272 0.000 0.861 97 V CB 2.015 33.525 31.823 -0.522 0.000 0.985 97 V HN 0.959 nan 8.190 nan 0.000 0.436 98 T N 6.692 121.192 114.554 -0.090 0.000 2.753 98 T HA 0.450 4.800 4.350 -0.000 0.000 0.297 98 T C -0.339 174.363 174.700 0.002 0.000 0.981 98 T CA -0.368 61.712 62.100 -0.033 0.000 0.956 98 T CB 0.494 69.360 68.868 -0.003 0.000 0.936 98 T HN 0.171 nan 8.240 nan 0.000 0.463 99 L N 4.599 125.823 121.223 0.002 0.000 2.331 99 L HA 0.440 4.780 4.340 -0.000 0.000 0.278 99 L C 0.075 177.198 176.870 0.423 0.000 1.106 99 L CA -0.095 54.803 54.840 0.096 0.000 0.824 99 L CB 0.247 42.140 42.059 -0.277 0.000 1.142 99 L HN 0.516 nan 8.230 nan 0.000 0.443 100 L N 4.942 126.427 121.223 0.437 0.000 2.325 100 L HA 0.706 5.046 4.340 -0.000 0.000 0.278 100 L C -0.691 176.175 176.870 -0.005 0.000 1.023 100 L CA -0.808 54.188 54.840 0.261 0.000 0.811 100 L CB 2.011 44.136 42.059 0.110 0.000 1.249 100 L HN 0.433 nan 8.230 nan 0.000 0.431 101 L N 3.430 124.445 121.223 -0.346 0.000 2.549 101 L HA 0.559 4.899 4.340 -0.000 0.000 0.259 101 L C -1.414 175.235 176.870 -0.368 0.000 0.934 101 L CA -0.316 54.108 54.840 -0.692 0.000 0.865 101 L CB 1.941 42.886 42.059 -1.856 0.000 1.352 101 L HN 0.577 nan 8.230 nan 0.000 0.410 102 K N 4.051 124.296 120.400 -0.257 0.000 2.581 102 K HA 0.910 5.230 4.320 -0.000 0.000 0.249 102 K C -1.938 174.584 176.600 -0.130 0.000 0.966 102 K CA -0.162 56.032 56.287 -0.155 0.000 0.811 102 K CB 1.838 34.282 32.500 -0.093 0.000 1.223 102 K HN 0.920 nan 8.250 nan 0.000 0.438 103 A N 3.434 126.186 122.820 -0.113 0.000 2.414 103 A HA 0.695 5.015 4.320 -0.000 0.000 0.306 103 A C -1.434 176.113 177.584 -0.063 0.000 1.054 103 A CA -0.617 51.370 52.037 -0.084 0.000 0.724 103 A CB 1.811 20.758 19.000 -0.088 0.000 1.267 103 A HN 0.739 nan 8.150 nan 0.000 0.418 104 E N 0.015 120.187 120.200 -0.047 0.000 2.392 104 E HA 0.666 5.015 4.350 -0.000 0.000 0.269 104 E C 0.373 176.954 176.600 -0.030 0.000 0.924 104 E CA 0.697 57.074 56.400 -0.038 0.000 0.784 104 E CB 2.003 31.684 29.700 -0.032 0.000 1.292 104 E HN 2.066 nan 8.360 nan 0.000 0.447 105 G N 2.029 110.812 108.800 -0.027 0.000 2.642 105 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.231 105 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.231 105 G C -2.124 172.763 174.900 -0.022 0.000 1.338 105 G CA -0.449 44.638 45.100 -0.021 0.000 0.883 105 G HN 0.533 nan 8.290 nan 0.000 0.570 106 P HA 0.206 nan 4.420 nan 0.000 0.277 106 P C 0.043 177.336 177.300 -0.011 0.000 1.617 106 P CA 0.892 63.984 63.100 -0.013 0.000 0.829 106 P CB -0.121 31.574 31.700 -0.008 0.000 1.774 107 K N 0.634 121.023 120.400 -0.018 0.000 2.328 107 K HA 0.284 4.604 4.320 -0.000 0.000 0.246 107 K C -0.369 176.218 176.600 -0.022 0.000 0.955 107 K CA -0.727 55.553 56.287 -0.011 0.000 0.817 107 K CB 1.805 34.298 32.500 -0.011 0.000 1.208 107 K HN -0.028 nan 8.250 nan 0.000 0.432 108 E N 1.685 121.884 120.200 -0.002 0.000 2.289 108 E HA 0.145 4.494 4.350 -0.000 0.000 0.278 108 E C -0.825 175.772 176.600 -0.005 0.000 1.032 108 E CA -0.483 55.904 56.400 -0.022 0.000 0.854 108 E CB 1.812 31.567 29.700 0.092 0.000 1.046 108 E HN 0.185 nan 8.360 nan 0.000 0.409 109 V N 4.805 124.680 119.914 -0.064 0.000 2.348 109 V HA 0.150 4.270 4.120 -0.000 0.000 0.270 109 V C 0.208 176.348 176.094 0.077 0.000 1.037 109 V CA -0.256 62.037 62.300 -0.012 0.000 0.872 109 V CB 0.723 32.517 31.823 -0.049 0.000 1.002 109 V HN 0.519 nan 8.190 nan 0.000 0.464 110 K N 2.810 123.294 120.400 0.140 0.000 2.168 110 K HA 0.674 4.993 4.320 -0.000 0.000 0.239 110 K C 1.204 177.919 176.600 0.192 0.000 0.999 110 K CA -0.200 56.208 56.287 0.202 0.000 0.900 110 K CB 1.468 34.069 32.500 0.169 0.000 1.111 110 K HN 0.567 nan 8.250 nan 0.000 0.452 111 A N 1.267 124.208 122.820 0.201 0.000 2.121 111 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 111 A C 1.663 179.398 177.584 0.252 0.000 1.154 111 A CA 1.046 53.236 52.037 0.255 0.000 0.679 111 A CB -0.488 18.600 19.000 0.147 0.000 0.795 111 A HN 0.739 nan 8.150 nan 0.000 0.458 112 R N -0.429 120.170 120.500 0.165 0.000 2.323 112 R HA 0.007 4.347 4.340 -0.000 0.000 0.198 112 R C -0.163 176.214 176.300 0.128 0.000 0.988 112 R CA 1.240 57.420 56.100 0.134 0.000 1.041 112 R CB -0.560 29.791 30.300 0.086 0.000 0.926 112 R HN 0.302 nan 8.270 nan 0.000 0.476 113 D N 0.462 120.936 120.400 0.124 0.000 2.363 113 D HA 0.027 4.667 4.640 -0.000 0.000 0.220 113 D C -0.426 175.856 176.300 -0.031 0.000 0.994 113 D CA 0.439 54.454 54.000 0.025 0.000 0.890 113 D CB -0.025 40.754 40.800 -0.034 0.000 0.906 113 D HN 0.081 nan 8.370 nan 0.000 0.530 114 F N 1.286 121.250 119.950 0.023 0.000 2.495 114 F HA 0.139 4.666 4.527 -0.000 0.000 0.365 114 F C 0.360 176.169 175.800 0.015 0.000 1.090 114 F CA -1.337 56.675 58.000 0.019 0.000 1.235 114 F CB 0.453 39.466 39.000 0.022 0.000 1.119 114 F HN -0.168 nan 8.300 nan 0.000 0.562 115 L N 4.630 125.931 121.223 0.130 0.000 2.584 115 L HA 0.270 4.610 4.340 -0.000 0.000 0.272 115 L C -2.552 174.388 176.870 0.117 0.000 1.195 115 L CA -1.823 53.072 54.840 0.092 0.000 0.920 115 L CB -1.203 40.887 42.059 0.052 0.000 1.173 115 L HN 0.292 nan 8.230 nan 0.000 0.489 116 P HA 0.172 nan 4.420 nan 0.000 0.265 116 P C -0.771 176.557 177.300 0.047 0.000 1.187 116 P CA -0.135 63.006 63.100 0.068 0.000 0.766 116 P CB 0.765 32.495 31.700 0.051 0.000 0.820 117 V N 0.111 120.045 119.914 0.034 0.000 2.555 117 V HA 0.610 4.729 4.120 -0.000 0.000 0.302 117 V C 1.238 177.334 176.094 0.004 0.000 1.038 117 V CA -0.459 61.845 62.300 0.007 0.000 0.887 117 V CB 0.800 32.609 31.823 -0.023 0.000 0.991 117 V HN 0.643 nan 8.190 nan 0.000 0.434 118 A N 3.189 126.009 122.820 -0.001 0.000 1.873 118 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 118 A C 1.390 178.980 177.584 0.009 0.000 1.269 118 A CA 2.812 54.851 52.037 0.004 0.000 0.671 118 A CB -0.948 18.051 19.000 -0.002 0.000 0.842 118 A HN 1.008 nan 8.150 nan 0.000 0.460 119 D N -1.757 118.643 120.400 0.000 0.000 2.339 119 D HA 0.330 4.970 4.640 -0.000 0.000 0.217 119 D C -0.107 176.221 176.300 0.047 0.000 1.050 119 D CA 0.069 54.082 54.000 0.022 0.000 0.856 119 D CB 0.323 41.132 40.800 0.016 0.000 0.922 119 D HN 0.195 nan 8.370 nan 0.000 0.518 120 V N 0.795 120.724 119.914 0.025 0.000 2.667 120 V HA 0.374 4.494 4.120 -0.000 0.000 0.308 120 V C -0.069 176.073 176.094 0.081 0.000 1.048 120 V CA -0.946 61.396 62.300 0.071 0.000 0.928 120 V CB 2.313 34.116 31.823 -0.035 0.000 1.004 120 V HN 0.059 nan 8.190 nan 0.000 0.444 121 E N 3.552 123.822 120.200 0.116 0.000 2.293 121 E HA 0.561 4.911 4.350 -0.000 0.000 0.270 121 E C -1.720 174.928 176.600 0.080 0.000 0.879 121 E CA -0.779 55.671 56.400 0.083 0.000 0.756 121 E CB 2.219 31.962 29.700 0.071 0.000 1.208 121 E HN 0.638 nan 8.360 nan 0.000 0.428 122 I N 4.896 125.501 120.570 0.059 0.000 2.330 122 I HA 0.175 4.345 4.170 -0.000 0.000 0.286 122 I C 1.107 177.250 176.117 0.043 0.000 1.025 122 I CA -0.452 60.876 61.300 0.046 0.000 1.197 122 I CB 1.111 39.136 38.000 0.043 0.000 1.358 122 I HN 0.532 nan 8.210 nan 0.000 0.467 123 M N 3.186 122.808 119.600 0.038 0.000 2.561 123 M HA 0.080 4.560 4.480 -0.000 0.000 0.238 123 M C 0.627 176.946 176.300 0.031 0.000 1.131 123 M CA 0.621 55.941 55.300 0.034 0.000 1.046 123 M CB -0.536 32.082 32.600 0.031 0.000 1.532 123 M HN 0.491 nan 8.290 nan 0.000 0.497 124 N N 1.124 119.843 118.700 0.031 0.000 2.806 124 N HA 0.202 4.941 4.740 -0.000 0.000 0.315 124 N C -2.202 173.333 175.510 0.043 0.000 1.738 124 N CA -1.610 51.459 53.050 0.032 0.000 0.993 124 N CB 0.743 39.245 38.487 0.026 0.000 1.324 124 N HN -0.033 nan 8.380 nan 0.000 0.493 125 P HA -0.061 nan 4.420 nan 0.000 0.210 125 P C 0.610 177.946 177.300 0.060 0.000 1.189 125 P CA 1.177 64.313 63.100 0.059 0.000 0.920 125 P CB 0.322 32.051 31.700 0.047 0.000 0.782 126 D N -0.747 119.671 120.400 0.030 0.000 2.384 126 D HA -0.062 4.578 4.640 -0.000 0.000 0.222 126 D C 0.825 177.125 176.300 -0.001 0.000 0.976 126 D CA 0.271 54.270 54.000 -0.001 0.000 0.915 126 D CB -0.393 40.386 40.800 -0.036 0.000 0.896 126 D HN 0.070 nan 8.370 nan 0.000 0.523 127 L N 2.156 123.405 121.223 0.043 0.000 2.559 127 L HA -0.094 4.246 4.340 -0.000 0.000 0.282 127 L C -0.147 176.819 176.870 0.161 0.000 1.232 127 L CA 0.301 55.183 54.840 0.070 0.000 0.885 127 L CB 0.145 42.247 42.059 0.072 0.000 1.131 127 L HN -0.059 nan 8.230 nan 0.000 0.498 128 H N 5.756 124.847 119.070 0.036 0.000 2.652 128 H HA 0.274 4.830 4.556 -0.000 0.000 0.298 128 H C 0.836 176.188 175.328 0.040 0.000 1.076 128 H CA -0.535 55.534 56.048 0.035 0.000 1.360 128 H CB 0.907 30.682 29.762 0.023 0.000 1.421 128 H HN 0.533 nan 8.280 nan 0.000 0.464 129 I N 1.741 122.379 120.570 0.113 0.000 2.385 129 I HA 0.194 4.364 4.170 -0.000 0.000 0.244 129 I C 1.037 177.127 176.117 -0.045 0.000 1.089 129 I CA 0.822 62.154 61.300 0.053 0.000 1.410 129 I CB -0.588 37.470 38.000 0.096 0.000 1.117 129 I HN 0.549 nan 8.210 nan 0.000 0.429 130 A N 0.052 122.782 122.820 -0.151 0.000 2.566 130 A HA 0.553 4.872 4.320 -0.000 0.000 0.290 130 A C -0.606 176.827 177.584 -0.252 0.000 1.071 130 A CA -0.221 51.713 52.037 -0.171 0.000 0.658 130 A CB 0.705 19.652 19.000 -0.089 0.000 1.285 130 A HN 0.158 nan 8.150 nan 0.000 0.427 131 T N -0.470 113.977 114.554 -0.179 0.000 2.821 131 T HA 0.589 4.938 4.350 -0.000 0.000 0.307 131 T C -0.825 173.826 174.700 -0.082 0.000 1.034 131 T CA -0.390 61.626 62.100 -0.141 0.000 0.953 131 T CB 0.502 69.305 68.868 -0.108 0.000 0.968 131 T HN 0.692 nan 8.240 nan 0.000 0.462 132 L N 3.057 124.238 121.223 -0.069 0.000 2.275 132 L HA 0.507 4.847 4.340 -0.000 0.000 0.288 132 L C 0.957 177.806 176.870 -0.035 0.000 1.046 132 L CA -0.202 54.609 54.840 -0.049 0.000 0.805 132 L CB 1.221 43.252 42.059 -0.047 0.000 1.193 132 L HN 0.889 nan 8.230 nan 0.000 0.426 133 E N 2.391 122.574 120.200 -0.029 0.000 2.110 133 E HA 0.140 4.490 4.350 -0.000 0.000 0.220 133 E C -0.484 176.106 176.600 -0.017 0.000 0.893 133 E CA 0.489 56.876 56.400 -0.020 0.000 1.027 133 E CB 0.394 30.083 29.700 -0.018 0.000 1.017 133 E HN 0.558 nan 8.360 nan 0.000 0.522 134 E N -1.368 118.823 120.200 -0.016 0.000 2.331 134 E HA 0.316 4.666 4.350 -0.000 0.000 0.275 134 E C -0.494 176.097 176.600 -0.015 0.000 0.895 134 E CA -0.062 56.330 56.400 -0.014 0.000 0.753 134 E CB 1.715 31.409 29.700 -0.011 0.000 1.216 134 E HN 0.654 nan 8.360 nan 0.000 0.434 135 G N 1.942 110.733 108.800 -0.015 0.000 2.283 135 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.280 135 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.280 135 G C 0.520 175.408 174.900 -0.020 0.000 1.029 135 G CA 0.326 45.416 45.100 -0.016 0.000 0.840 135 G HN 0.617 nan 8.290 nan 0.000 0.505 136 G N -0.303 108.483 108.800 -0.023 0.000 2.457 136 G HA2 0.516 4.476 3.960 -0.000 0.000 0.316 136 G HA3 0.516 4.476 3.960 -0.000 0.000 0.316 136 G C 0.168 175.048 174.900 -0.034 0.000 1.030 136 G CA -0.335 44.748 45.100 -0.029 0.000 1.073 136 G HN 0.578 nan 8.290 nan 0.000 0.430 137 R N 3.436 123.916 120.500 -0.034 0.000 2.239 137 R HA 0.484 4.824 4.340 -0.000 0.000 0.332 137 R C -0.728 175.544 176.300 -0.047 0.000 0.988 137 R CA -0.667 55.410 56.100 -0.038 0.000 0.859 137 R CB 0.574 30.855 30.300 -0.033 0.000 1.148 137 R HN 0.515 nan 8.270 nan 0.000 0.482 138 L N 2.455 123.645 121.223 -0.056 0.000 2.406 138 L HA 0.602 4.942 4.340 -0.000 0.000 0.270 138 L C -1.753 175.071 176.870 -0.076 0.000 0.982 138 L CA -0.765 54.036 54.840 -0.065 0.000 0.843 138 L CB 1.917 43.938 42.059 -0.064 0.000 1.225 138 L HN 0.578 nan 8.230 nan 0.000 0.412 139 N N 6.085 124.743 118.700 -0.069 0.000 2.531 139 N HA 0.690 5.429 4.740 -0.000 0.000 0.268 139 N C -0.880 174.606 175.510 -0.041 0.000 1.023 139 N CA -0.639 52.374 53.050 -0.060 0.000 0.896 139 N CB 1.267 39.731 38.487 -0.038 0.000 1.233 139 N HN 0.864 nan 8.380 nan 0.000 0.512 140 M N 0.313 119.899 119.600 -0.024 0.000 2.658 140 M HA 0.596 5.076 4.480 -0.000 0.000 0.295 140 M C -1.496 174.889 176.300 0.140 0.000 1.248 140 M CA -0.728 54.605 55.300 0.054 0.000 0.843 140 M CB 2.401 35.038 32.600 0.062 0.000 1.749 140 M HN 0.212 nan 8.290 nan 0.000 0.464 141 E N 2.151 122.480 120.200 0.215 0.000 2.182 141 E HA 0.490 4.840 4.350 -0.000 0.000 0.258 141 E C -1.030 175.696 176.600 0.210 0.000 0.879 141 E CA -0.943 55.594 56.400 0.228 0.000 0.754 141 E CB 2.628 32.442 29.700 0.189 0.000 1.162 141 E HN 0.626 nan 8.360 nan 0.000 0.419 142 V N 1.021 121.063 119.914 0.214 0.000 2.347 142 V HA 0.470 4.589 4.120 -0.000 0.000 0.280 142 V C 0.181 176.284 176.094 0.014 0.000 1.021 142 V CA -1.028 61.331 62.300 0.097 0.000 0.847 142 V CB 1.299 33.149 31.823 0.045 0.000 0.990 142 V HN 0.640 nan 8.190 nan 0.000 0.444 143 R N 3.597 124.105 120.500 0.014 0.000 2.694 143 R HA 0.619 4.959 4.340 -0.000 0.000 0.268 143 R C -1.208 175.079 176.300 -0.022 0.000 1.061 143 R CA -0.144 55.950 56.100 -0.010 0.000 1.133 143 R CB 1.269 31.564 30.300 -0.008 0.000 1.020 143 R HN 0.723 nan 8.270 nan 0.000 0.475 144 V N 3.564 123.476 119.914 -0.003 0.000 2.668 144 V HA 0.311 4.431 4.120 -0.000 0.000 0.304 144 V C -1.284 174.932 176.094 0.203 0.000 1.071 144 V CA -0.882 61.469 62.300 0.084 0.000 0.894 144 V CB 2.114 33.999 31.823 0.103 0.000 1.008 144 V HN 0.875 nan 8.190 nan 0.000 0.425 145 D N 1.855 122.434 120.400 0.299 0.000 2.531 145 D HA 0.656 5.296 4.640 -0.000 0.000 0.244 145 D C -0.461 176.116 176.300 0.461 0.000 1.090 145 D CA -0.823 53.399 54.000 0.369 0.000 0.989 145 D CB 1.641 42.601 40.800 0.266 0.000 1.433 145 D HN 0.663 nan 8.370 nan 0.000 0.492 146 R N -0.172 120.503 120.500 0.293 0.000 2.295 146 R HA 0.833 5.173 4.340 -0.000 0.000 0.324 146 R C -0.059 176.089 176.300 -0.254 0.000 0.968 146 R CA -0.773 55.361 56.100 0.057 0.000 0.837 146 R CB 1.422 31.736 30.300 0.025 0.000 1.133 146 R HN 0.446 nan 8.270 nan 0.000 0.450 147 G N 1.266 109.635 108.800 -0.718 0.000 2.846 147 G HA2 0.570 4.530 3.960 -0.000 0.000 0.299 147 G HA3 0.570 4.530 3.960 -0.000 0.000 0.299 147 G C -1.221 173.125 174.900 -0.924 0.000 1.242 147 G CA -0.247 44.048 45.100 -1.340 0.000 0.800 147 G HN 0.742 nan 8.290 nan 0.000 0.538 148 V N -2.920 116.521 119.914 -0.788 0.000 2.888 148 V HA 0.915 5.035 4.120 -0.000 0.000 0.309 148 V C 0.739 176.864 176.094 0.053 0.000 1.114 148 V CA 0.443 62.626 62.300 -0.194 0.000 0.940 148 V CB 0.876 32.632 31.823 -0.111 0.000 1.021 148 V HN 2.769 nan 8.190 nan 0.000 0.426 149 G N 2.198 111.119 108.800 0.202 0.000 2.562 149 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.250 149 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.250 149 G C -0.982 174.168 174.900 0.416 0.000 1.269 149 G CA 0.633 45.892 45.100 0.264 0.000 0.919 149 G HN 2.132 nan 8.290 nan 0.000 0.574 150 Y N -0.203 120.220 120.300 0.205 0.000 2.335 150 Y HA 0.585 5.134 4.550 -0.000 0.000 0.338 150 Y C 0.010 176.021 175.900 0.185 0.000 0.977 150 Y CA -0.699 57.502 58.100 0.169 0.000 1.114 150 Y CB 1.938 40.453 38.460 0.091 0.000 1.182 150 Y HN 0.577 nan 8.280 nan 0.000 0.463 151 V N 8.532 128.345 119.914 -0.169 0.000 2.380 151 V HA 0.350 4.470 4.120 -0.000 0.000 0.286 151 V C -2.372 173.601 176.094 -0.201 0.000 1.015 151 V CA -2.204 60.092 62.300 -0.006 0.000 0.834 151 V CB 1.229 33.201 31.823 0.248 0.000 1.009 151 V HN 0.730 nan 8.190 nan 0.000 0.428 152 P HA 0.034 nan 4.420 nan 0.000 0.266 152 P C 0.875 178.059 177.300 -0.193 0.000 1.193 152 P CA 0.308 63.364 63.100 -0.073 0.000 0.770 152 P CB 0.830 32.571 31.700 0.067 0.000 0.836 153 A N 3.171 125.860 122.820 -0.217 0.000 2.131 153 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 153 A C 1.955 179.259 177.584 -0.466 0.000 1.158 153 A CA 1.436 53.224 52.037 -0.414 0.000 0.665 153 A CB -0.802 18.110 19.000 -0.146 0.000 0.795 153 A HN 0.585 nan 8.150 nan 0.000 0.460 154 E N -0.589 119.474 120.200 -0.228 0.000 2.158 154 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 154 E C 1.976 178.498 176.600 -0.130 0.000 0.982 154 E CA 0.852 57.171 56.400 -0.134 0.000 0.823 154 E CB -0.036 29.639 29.700 -0.042 0.000 0.766 154 E HN 0.675 nan 8.360 nan 0.000 0.468 155 K N 0.029 120.355 120.400 -0.124 0.000 2.025 155 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 155 K C 2.232 178.826 176.600 -0.009 0.000 1.049 155 K CA 1.791 58.057 56.287 -0.035 0.000 0.933 155 K CB -0.051 32.466 32.500 0.028 0.000 0.714 155 K HN 0.208 nan 8.250 nan 0.000 0.438 156 H N -2.028 117.061 119.070 0.031 0.000 2.370 156 H HA 0.231 4.787 4.556 -0.000 0.000 0.304 156 H C 0.769 176.114 175.328 0.029 0.000 1.055 156 H CA 0.729 56.798 56.048 0.035 0.000 1.373 156 H CB -0.683 29.108 29.762 0.048 0.000 1.423 156 H HN 0.208 nan 8.280 nan 0.000 0.533 157 G N 2.333 111.065 108.800 -0.114 0.000 2.381 157 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.281 157 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.281 157 G C -0.336 174.691 174.900 0.211 0.000 0.984 157 G CA 0.273 45.401 45.100 0.045 0.000 1.339 157 G HN 0.394 nan 8.290 nan 0.000 0.485 158 I N 1.659 122.441 120.570 0.353 0.000 2.581 158 I HA 0.374 4.544 4.170 -0.000 0.000 0.288 158 I C 0.692 176.868 176.117 0.099 0.000 1.047 158 I CA -0.074 61.334 61.300 0.179 0.000 1.374 158 I CB 1.538 39.597 38.000 0.099 0.000 1.423 158 I HN 0.542 nan 8.210 nan 0.000 0.549 159 K N 4.079 124.509 120.400 0.050 0.000 2.992 159 K HA 0.320 4.640 4.320 -0.000 0.000 0.178 159 K C -0.593 175.995 176.600 -0.020 0.000 1.122 159 K CA -0.425 55.873 56.287 0.018 0.000 0.926 159 K CB 0.415 32.926 32.500 0.018 0.000 1.121 159 K HN 0.267 nan 8.250 nan 0.000 0.610 160 D N 1.033 121.409 120.400 -0.039 0.000 2.103 160 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 160 D C 0.073 176.284 176.300 -0.149 0.000 0.978 160 D CA 1.321 55.273 54.000 -0.080 0.000 0.829 160 D CB 0.248 41.001 40.800 -0.078 0.000 0.981 160 D HN 0.282 nan 8.370 nan 0.000 0.464 161 R N -0.105 120.257 120.500 -0.229 0.000 2.637 161 R HA 0.319 4.659 4.340 -0.000 0.000 0.291 161 R C 0.727 176.922 176.300 -0.174 0.000 0.963 161 R CA -0.569 55.313 56.100 -0.363 0.000 0.901 161 R CB 1.054 30.733 30.300 -1.034 0.000 1.160 161 R HN 0.018 nan 8.270 nan 0.000 0.457 162 I N 1.269 121.776 120.570 -0.105 0.000 2.264 162 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 162 I C 0.273 176.414 176.117 0.041 0.000 1.111 162 I CA 1.826 63.115 61.300 -0.018 0.000 1.382 162 I CB -0.218 37.777 38.000 -0.008 0.000 1.060 162 I HN 0.621 nan 8.210 nan 0.000 0.418 163 N N 1.886 120.673 118.700 0.145 0.000 2.398 163 N HA 0.321 5.061 4.740 -0.000 0.000 0.188 163 N C 0.798 176.476 175.510 0.281 0.000 1.122 163 N CA 0.629 53.803 53.050 0.207 0.000 0.866 163 N CB -0.318 38.335 38.487 0.277 0.000 0.970 163 N HN 0.591 nan 8.380 nan 0.000 0.462 164 A N 1.185 124.220 122.820 0.359 0.000 2.429 164 A HA 0.430 4.749 4.320 -0.000 0.000 0.242 164 A C 0.268 177.950 177.584 0.163 0.000 1.088 164 A CA -0.265 51.985 52.037 0.356 0.000 0.784 164 A CB -0.190 18.940 19.000 0.216 0.000 1.038 164 A HN 0.400 nan 8.150 nan 0.000 0.501 165 I N -1.483 119.169 120.570 0.136 0.000 2.466 165 I HA 0.559 4.729 4.170 -0.000 0.000 0.289 165 I C -2.912 173.262 176.117 0.095 0.000 1.026 165 I CA -2.612 58.745 61.300 0.095 0.000 1.078 165 I CB 2.103 40.147 38.000 0.073 0.000 1.249 165 I HN 0.228 nan 8.210 nan 0.000 0.429 166 P HA 0.246 nan 4.420 nan 0.000 0.272 166 P C -0.752 176.606 177.300 0.097 0.000 1.230 166 P CA -0.276 62.917 63.100 0.156 0.000 0.788 166 P CB 1.024 32.812 31.700 0.146 0.000 0.949 167 V N -1.409 118.585 119.914 0.132 0.000 2.823 167 V HA 0.440 4.560 4.120 -0.000 0.000 0.312 167 V C -0.490 175.632 176.094 0.047 0.000 1.072 167 V CA -1.141 61.188 62.300 0.048 0.000 0.937 167 V CB 1.833 33.659 31.823 0.006 0.000 1.013 167 V HN 0.320 nan 8.190 nan 0.000 0.430 168 D N 2.399 122.769 120.400 -0.050 0.000 2.458 168 D HA 0.376 5.016 4.640 -0.000 0.000 0.243 168 D C 0.393 176.490 176.300 -0.340 0.000 1.146 168 D CA 0.472 54.353 54.000 -0.198 0.000 0.877 168 D CB 1.465 42.179 40.800 -0.144 0.000 1.176 168 D HN 1.019 nan 8.370 nan 0.000 0.461 169 A N 1.907 124.414 122.820 -0.522 0.000 2.320 169 A HA 0.421 4.741 4.320 -0.000 0.000 0.287 169 A C 0.265 177.397 177.584 -0.753 0.000 1.181 169 A CA -0.734 50.864 52.037 -0.732 0.000 0.831 169 A CB 0.433 18.974 19.000 -0.765 0.000 1.102 169 A HN 0.453 nan 8.150 nan 0.000 0.513 170 V N 0.753 120.313 119.914 -0.590 0.000 2.266 170 V HA 0.500 4.619 4.120 -0.000 0.000 0.266 170 V C -0.142 175.829 176.094 -0.206 0.000 1.036 170 V CA -0.241 61.934 62.300 -0.209 0.000 0.828 170 V CB -0.655 31.144 31.823 -0.039 0.000 1.081 170 V HN 0.687 nan 8.190 nan 0.000 0.449 171 F N 1.340 121.309 119.950 0.032 0.000 2.335 171 F HA 0.257 4.784 4.527 -0.000 0.000 0.296 171 F C 1.811 177.621 175.800 0.017 0.000 1.091 171 F CA 0.681 58.684 58.000 0.007 0.000 1.399 171 F CB 0.105 39.106 39.000 0.002 0.000 1.067 171 F HN 0.456 nan 8.300 nan 0.000 0.520 172 S N 0.765 116.598 115.700 0.222 0.000 2.545 172 S HA 0.165 4.635 4.470 -0.000 0.000 0.275 172 S C -1.618 173.049 174.600 0.111 0.000 1.299 172 S CA -0.918 57.372 58.200 0.150 0.000 1.048 172 S CB 1.230 64.515 63.200 0.143 0.000 0.938 172 S HN -0.129 nan 8.310 nan 0.000 0.496 173 P HA 0.075 nan 4.420 nan 0.000 0.241 173 P C -0.680 176.681 177.300 0.102 0.000 1.191 173 P CA 0.459 63.605 63.100 0.077 0.000 0.771 173 P CB 0.242 31.975 31.700 0.055 0.000 0.929 174 V N 1.437 121.422 119.914 0.119 0.000 2.333 174 V HA 0.175 4.295 4.120 -0.000 0.000 0.274 174 V C 1.433 177.618 176.094 0.151 0.000 1.028 174 V CA -0.433 61.958 62.300 0.152 0.000 0.851 174 V CB 1.366 33.283 31.823 0.157 0.000 1.000 174 V HN 0.012 nan 8.190 nan 0.000 0.456 175 R N 3.791 124.390 120.500 0.164 0.000 2.057 175 R HA 0.055 4.395 4.340 -0.000 0.000 0.229 175 R C 0.697 177.062 176.300 0.109 0.000 1.136 175 R CA 0.972 57.142 56.100 0.117 0.000 0.952 175 R CB -0.127 30.226 30.300 0.089 0.000 0.848 175 R HN 0.821 nan 8.270 nan 0.000 0.430 176 R N -0.521 120.081 120.500 0.170 0.000 2.698 176 R HA 0.558 4.898 4.340 -0.000 0.000 0.275 176 R C -0.822 175.658 176.300 0.300 0.000 1.001 176 R CA -0.839 55.347 56.100 0.145 0.000 0.896 176 R CB 1.768 32.057 30.300 -0.017 0.000 1.218 176 R HN -0.124 nan 8.270 nan 0.000 0.462 177 V N -1.330 118.731 119.914 0.246 0.000 2.960 177 V HA 1.033 5.153 4.120 -0.000 0.000 0.315 177 V C -0.386 175.871 176.094 0.271 0.000 1.087 177 V CA -0.767 61.721 62.300 0.312 0.000 0.982 177 V CB 1.613 33.602 31.823 0.277 0.000 1.039 177 V HN 1.141 nan 8.190 nan 0.000 0.437 178 A N 2.843 125.858 122.820 0.324 0.000 2.532 178 A HA 0.852 5.172 4.320 -0.000 0.000 0.296 178 A C -1.264 176.478 177.584 0.263 0.000 1.058 178 A CA -0.490 51.664 52.037 0.195 0.000 0.729 178 A CB 1.378 20.501 19.000 0.205 0.000 1.285 178 A HN 1.952 nan 8.150 nan 0.000 0.396 179 F N -0.083 119.952 119.950 0.141 0.000 2.569 179 F HA 0.884 5.410 4.527 -0.000 0.000 0.312 179 F C -0.637 175.225 175.800 0.103 0.000 1.109 179 F CA -0.887 57.191 58.000 0.130 0.000 0.919 179 F CB 1.709 40.784 39.000 0.125 0.000 1.211 179 F HN 0.438 nan 8.300 nan 0.000 0.446 180 Q N 1.813 121.774 119.800 0.269 0.000 2.365 180 Q HA 0.738 5.077 4.340 -0.000 0.000 0.269 180 Q C -1.370 174.768 176.000 0.230 0.000 1.061 180 Q CA -0.942 54.965 55.803 0.174 0.000 0.816 180 Q CB 2.883 31.683 28.738 0.104 0.000 1.325 180 Q HN 0.705 nan 8.270 nan 0.000 0.446 181 V N 3.016 123.046 119.914 0.194 0.000 2.289 181 V HA 0.283 4.403 4.120 -0.000 0.000 0.272 181 V C -0.736 175.427 176.094 0.114 0.000 1.026 181 V CA -0.694 61.708 62.300 0.169 0.000 0.807 181 V CB 0.598 32.535 31.823 0.189 0.000 1.044 181 V HN 0.722 nan 8.190 nan 0.000 0.443 182 E N 1.656 121.915 120.200 0.098 0.000 2.204 182 E HA 0.552 4.902 4.350 -0.000 0.000 0.276 182 E C -1.180 175.461 176.600 0.068 0.000 0.974 182 E CA -1.021 55.423 56.400 0.073 0.000 0.815 182 E CB 1.628 31.366 29.700 0.063 0.000 1.119 182 E HN 0.404 nan 8.360 nan 0.000 0.393 183 D N 1.259 121.692 120.400 0.056 0.000 2.449 183 D HA 0.090 4.730 4.640 -0.000 0.000 0.236 183 D C -0.470 175.857 176.300 0.045 0.000 1.149 183 D CA 0.774 54.804 54.000 0.051 0.000 0.878 183 D CB 1.030 41.855 40.800 0.042 0.000 1.198 183 D HN 0.375 nan 8.370 nan 0.000 0.446 184 T N 1.109 115.688 114.554 0.042 0.000 2.906 184 T HA 0.481 4.831 4.350 -0.000 0.000 0.295 184 T C -1.017 173.700 174.700 0.028 0.000 1.061 184 T CA -0.851 61.270 62.100 0.035 0.000 1.000 184 T CB 0.988 69.878 68.868 0.037 0.000 1.103 184 T HN 0.242 nan 8.240 nan 0.000 0.486 185 R N 3.293 123.806 120.500 0.022 0.000 2.343 185 R HA 0.561 4.901 4.340 -0.000 0.000 0.320 185 R C -1.479 174.829 176.300 0.014 0.000 0.956 185 R CA -0.799 55.311 56.100 0.018 0.000 0.836 185 R CB 0.907 31.217 30.300 0.016 0.000 1.151 185 R HN 0.378 nan 8.270 nan 0.000 0.450 186 L N 4.073 125.303 121.223 0.011 0.000 2.280 186 L HA 0.325 4.664 4.340 -0.000 0.000 0.287 186 L C 1.405 178.278 176.870 0.006 0.000 1.023 186 L CA 0.544 55.388 54.840 0.007 0.000 0.819 186 L CB 1.516 43.577 42.059 0.002 0.000 1.212 186 L HN 0.928 nan 8.230 nan 0.000 0.420 187 G N 3.192 111.995 108.800 0.005 0.000 3.011 187 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.312 187 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.312 187 G C 1.117 176.020 174.900 0.005 0.000 1.189 187 G CA 1.757 46.860 45.100 0.005 0.000 1.054 187 G HN 0.705 nan 8.290 nan 0.000 0.823 188 Q N 0.140 119.942 119.800 0.004 0.000 1.946 188 Q HA 0.012 4.352 4.340 -0.000 0.000 0.199 188 Q C 1.396 177.400 176.000 0.007 0.000 0.979 188 Q CA 1.313 57.119 55.803 0.004 0.000 0.834 188 Q CB -0.071 28.668 28.738 0.002 0.000 0.899 188 Q HN 0.696 nan 8.270 nan 0.000 0.431 189 R N 1.161 121.665 120.500 0.007 0.000 2.387 189 R HA 0.285 4.625 4.340 -0.000 0.000 0.314 189 R C 0.485 176.794 176.300 0.014 0.000 0.958 189 R CA 0.114 56.221 56.100 0.011 0.000 0.846 189 R CB 0.972 31.279 30.300 0.012 0.000 1.147 189 R HN 0.071 nan 8.270 nan 0.000 0.447 190 T N -2.180 112.384 114.554 0.017 0.000 2.951 190 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 190 T C 0.662 175.378 174.700 0.026 0.000 1.073 190 T CA 0.577 62.689 62.100 0.020 0.000 1.134 190 T CB -0.335 68.544 68.868 0.019 0.000 0.884 190 T HN 0.754 nan 8.240 nan 0.000 0.479 191 D N 2.576 122.994 120.400 0.029 0.000 2.398 191 D HA 0.256 4.896 4.640 -0.000 0.000 0.250 191 D C -0.175 176.152 176.300 0.045 0.000 1.287 191 D CA -0.060 53.963 54.000 0.038 0.000 0.992 191 D CB 0.041 40.865 40.800 0.040 0.000 1.071 191 D HN 0.433 nan 8.370 nan 0.000 0.514 192 L N 1.003 122.255 121.223 0.048 0.000 2.376 192 L HA 0.426 4.766 4.340 -0.000 0.000 0.258 192 L C -0.659 176.252 176.870 0.068 0.000 1.013 192 L CA -1.188 53.683 54.840 0.051 0.000 0.822 192 L CB 2.182 44.262 42.059 0.034 0.000 1.388 192 L HN 0.011 nan 8.230 nan 0.000 0.413 193 D N 0.949 121.397 120.400 0.080 0.000 2.256 193 D HA 0.416 5.055 4.640 -0.000 0.000 0.246 193 D C -0.796 175.557 176.300 0.088 0.000 1.042 193 D CA -0.442 53.618 54.000 0.100 0.000 0.841 193 D CB 2.056 42.943 40.800 0.144 0.000 1.223 193 D HN 0.220 nan 8.370 nan 0.000 0.470 194 K N 2.835 123.293 120.400 0.096 0.000 2.535 194 K HA 0.416 4.736 4.320 -0.000 0.000 0.253 194 K C -1.692 174.983 176.600 0.124 0.000 0.953 194 K CA -0.834 55.511 56.287 0.097 0.000 0.863 194 K CB 1.089 33.638 32.500 0.082 0.000 1.111 194 K HN 0.342 nan 8.250 nan 0.000 0.431 195 L N 4.307 125.611 121.223 0.136 0.000 2.287 195 L HA 0.466 4.806 4.340 -0.000 0.000 0.287 195 L C -0.894 176.090 176.870 0.190 0.000 1.022 195 L CA 0.216 55.156 54.840 0.167 0.000 0.814 195 L CB 1.493 43.632 42.059 0.133 0.000 1.217 195 L HN 0.683 nan 8.230 nan 0.000 0.420 196 T N 3.551 118.231 114.554 0.210 0.000 2.847 196 T HA 0.579 4.929 4.350 -0.000 0.000 0.291 196 T C -0.841 174.014 174.700 0.259 0.000 0.998 196 T CA -0.555 61.666 62.100 0.202 0.000 0.967 196 T CB 0.934 69.883 68.868 0.135 0.000 0.954 196 T HN 0.674 nan 8.240 nan 0.000 0.441 197 L N 3.791 125.188 121.223 0.290 0.000 2.333 197 L HA 0.657 4.997 4.340 -0.000 0.000 0.280 197 L C -0.251 176.765 176.870 0.242 0.000 1.004 197 L CA -0.773 54.274 54.840 0.345 0.000 0.820 197 L CB 1.264 43.555 42.059 0.387 0.000 1.247 197 L HN 0.650 nan 8.230 nan 0.000 0.416 198 R N 6.420 127.058 120.500 0.231 0.000 2.265 198 R HA 0.590 4.930 4.340 -0.000 0.000 0.319 198 R C -1.068 175.349 176.300 0.195 0.000 1.006 198 R CA -0.480 55.687 56.100 0.111 0.000 0.880 198 R CB 1.182 31.670 30.300 0.314 0.000 1.077 198 R HN 0.614 nan 8.270 nan 0.000 0.454 199 I N 2.094 122.651 120.570 -0.022 0.000 2.509 199 I HA 0.369 4.539 4.170 -0.000 0.000 0.293 199 I C -0.336 175.797 176.117 0.027 0.000 1.020 199 I CA -0.722 60.682 61.300 0.173 0.000 1.088 199 I CB 1.940 40.102 38.000 0.270 0.000 1.267 199 I HN 0.363 nan 8.210 nan 0.000 0.430 200 W N 4.230 125.628 121.300 0.162 0.000 2.529 200 W HA 0.483 5.143 4.660 -0.000 0.000 0.321 200 W C -0.679 175.903 176.519 0.105 0.000 1.047 200 W CA -0.384 57.039 57.345 0.131 0.000 1.216 200 W CB 2.545 32.047 29.460 0.069 0.000 1.357 200 W HN 0.367 nan 8.180 nan 0.000 0.489 201 T N 0.704 115.406 114.554 0.245 0.000 2.876 201 T HA 0.046 4.396 4.350 -0.000 0.000 0.289 201 T C 0.911 175.700 174.700 0.148 0.000 1.014 201 T CA -0.633 61.569 62.100 0.170 0.000 0.986 201 T CB 2.016 70.953 68.868 0.116 0.000 1.021 201 T HN 0.449 nan 8.240 nan 0.000 0.458 202 D N 0.726 121.195 120.400 0.116 0.000 2.309 202 D HA 0.018 4.658 4.640 -0.000 0.000 0.212 202 D C 1.511 177.854 176.300 0.071 0.000 0.968 202 D CA 1.325 55.378 54.000 0.089 0.000 0.882 202 D CB -0.204 40.636 40.800 0.068 0.000 0.918 202 D HN 0.969 nan 8.370 nan 0.000 0.503 203 G N -0.172 108.668 108.800 0.067 0.000 2.481 203 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.200 203 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.200 203 G C 1.114 176.037 174.900 0.039 0.000 1.012 203 G CA 0.744 45.875 45.100 0.051 0.000 0.676 203 G HN 0.439 nan 8.290 nan 0.000 0.488 204 S N 0.050 115.771 115.700 0.035 0.000 2.368 204 S HA 0.019 4.488 4.470 -0.000 0.000 0.226 204 S C 1.484 176.096 174.600 0.021 0.000 1.044 204 S CA 3.164 61.376 58.200 0.020 0.000 1.062 204 S CB -0.586 62.619 63.200 0.008 0.000 0.931 204 S HN 1.885 nan 8.310 nan 0.000 0.440 205 V N -2.169 117.763 119.914 0.031 0.000 3.166 205 V HA 0.762 4.882 4.120 -0.000 0.000 0.317 205 V C 0.115 176.236 176.094 0.045 0.000 1.136 205 V CA -0.644 61.675 62.300 0.032 0.000 1.035 205 V CB 1.171 33.013 31.823 0.031 0.000 1.110 205 V HN 0.186 nan 8.190 nan 0.000 0.450 206 T N 0.748 115.329 114.554 0.045 0.000 2.943 206 T HA 0.529 4.879 4.350 -0.000 0.000 0.284 206 T C -1.922 172.833 174.700 0.091 0.000 1.015 206 T CA -1.515 60.618 62.100 0.055 0.000 1.042 206 T CB 1.681 70.575 68.868 0.043 0.000 1.055 206 T HN 0.708 nan 8.240 nan 0.000 0.500 207 P HA -0.080 nan 4.420 nan 0.000 0.216 207 P C 1.522 179.020 177.300 0.330 0.000 1.153 207 P CA 0.552 63.796 63.100 0.240 0.000 0.858 207 P CB 0.096 31.886 31.700 0.149 0.000 0.789 208 L N -0.228 121.186 121.223 0.318 0.000 2.017 208 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 208 L C 2.151 179.000 176.870 -0.035 0.000 1.073 208 L CA 2.028 56.899 54.840 0.051 0.000 0.745 208 L CB -1.310 40.801 42.059 0.086 0.000 0.894 208 L HN -0.164 nan 8.230 nan 0.000 0.432 209 E N -0.372 119.839 120.200 0.018 0.000 2.070 209 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 209 E C 2.209 178.808 176.600 -0.002 0.000 1.004 209 E CA 1.627 58.029 56.400 0.003 0.000 0.805 209 E CB -0.578 29.132 29.700 0.017 0.000 0.744 209 E HN 0.590 nan 8.360 nan 0.000 0.451 210 A N 0.647 123.483 122.820 0.027 0.000 1.873 210 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 210 A C 2.234 179.820 177.584 0.004 0.000 1.193 210 A CA 1.812 53.871 52.037 0.036 0.000 0.629 210 A CB -0.977 18.074 19.000 0.085 0.000 0.826 210 A HN 0.335 nan 8.150 nan 0.000 0.447 211 L N 0.842 122.041 121.223 -0.040 0.000 2.013 211 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 211 L C 1.828 178.637 176.870 -0.102 0.000 1.073 211 L CA 2.838 57.610 54.840 -0.114 0.000 0.753 211 L CB -1.154 40.681 42.059 -0.373 0.000 0.890 211 L HN 0.550 nan 8.230 nan 0.000 0.432 212 N N -1.160 117.479 118.700 -0.101 0.000 2.069 212 N HA -0.260 4.480 4.740 -0.000 0.000 0.191 212 N C 1.855 177.333 175.510 -0.053 0.000 1.031 212 N CA 1.433 54.436 53.050 -0.077 0.000 0.852 212 N CB -0.257 38.195 38.487 -0.059 0.000 1.018 212 N HN 0.456 nan 8.380 nan 0.000 0.423 213 Q N 0.802 120.582 119.800 -0.033 0.000 2.096 213 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 213 Q C 2.179 178.169 176.000 -0.017 0.000 0.982 213 Q CA 1.709 57.501 55.803 -0.018 0.000 0.850 213 Q CB -0.319 28.417 28.738 -0.004 0.000 0.901 213 Q HN 0.420 nan 8.270 nan 0.000 0.422 214 A N 0.110 122.919 122.820 -0.018 0.000 1.851 214 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 214 A C 2.268 179.832 177.584 -0.034 0.000 1.195 214 A CA 2.063 54.090 52.037 -0.017 0.000 0.622 214 A CB -1.387 17.608 19.000 -0.008 0.000 0.831 214 A HN 0.397 nan 8.150 nan 0.000 0.444 215 V N -1.216 118.665 119.914 -0.055 0.000 2.568 215 V HA -0.249 3.871 4.120 -0.000 0.000 0.253 215 V C 2.137 178.197 176.094 -0.056 0.000 1.072 215 V CA 2.951 65.210 62.300 -0.069 0.000 1.084 215 V CB -0.893 30.866 31.823 -0.105 0.000 0.676 215 V HN 0.618 nan 8.190 nan 0.000 0.469 216 E N 1.204 121.376 120.200 -0.047 0.000 2.046 216 E HA -0.111 4.238 4.350 -0.000 0.000 0.190 216 E C 1.888 178.481 176.600 -0.013 0.000 0.982 216 E CA 2.044 58.420 56.400 -0.040 0.000 0.800 216 E CB -0.573 29.106 29.700 -0.035 0.000 0.756 216 E HN 0.722 nan 8.360 nan 0.000 0.449 217 I N 0.524 121.102 120.570 0.014 0.000 2.454 217 I HA -0.200 3.970 4.170 -0.000 0.000 0.254 217 I C 2.207 178.389 176.117 0.109 0.000 1.156 217 I CA 0.506 61.855 61.300 0.081 0.000 1.433 217 I CB -0.295 37.734 38.000 0.050 0.000 1.082 217 I HN 0.232 nan 8.210 nan 0.000 0.432 218 L N 0.892 122.121 121.223 0.009 0.000 2.068 218 L HA -0.095 4.245 4.340 -0.000 0.000 0.204 218 L C 2.584 179.455 176.870 0.002 0.000 1.076 218 L CA 1.673 56.507 54.840 -0.009 0.000 0.753 218 L CB -0.725 41.313 42.059 -0.035 0.000 0.910 218 L HN 0.062 nan 8.230 nan 0.000 0.439 219 R N -0.448 120.030 120.500 -0.038 0.000 2.073 219 R HA -0.235 4.105 4.340 -0.000 0.000 0.234 219 R C 2.272 178.478 176.300 -0.156 0.000 1.134 219 R CA 1.668 57.716 56.100 -0.086 0.000 0.952 219 R CB -0.248 30.000 30.300 -0.088 0.000 0.850 219 R HN 0.501 nan 8.270 nan 0.000 0.433 220 E N -0.304 119.811 120.200 -0.141 0.000 2.160 220 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 220 E C 1.498 177.789 176.600 -0.515 0.000 0.991 220 E CA 1.834 58.051 56.400 -0.304 0.000 0.810 220 E CB -0.159 29.436 29.700 -0.175 0.000 0.742 220 E HN 0.499 nan 8.360 nan 0.000 0.466 221 H N -0.772 118.152 119.070 -0.242 0.000 2.470 221 H HA 0.144 4.700 4.556 -0.000 0.000 0.289 221 H C 1.562 176.573 175.328 -0.529 0.000 1.033 221 H CA 1.252 57.254 56.048 -0.078 0.000 1.331 221 H CB 0.122 29.918 29.762 0.056 0.000 1.414 221 H HN 0.166 nan 8.280 nan 0.000 0.545 222 L N -0.411 120.539 121.223 -0.455 0.000 2.395 222 L HA -0.062 4.278 4.340 -0.000 0.000 0.218 222 L C 1.477 177.849 176.870 -0.830 0.000 1.130 222 L CA 1.007 55.395 54.840 -0.752 0.000 0.826 222 L CB -0.078 41.865 42.059 -0.193 0.000 0.941 222 L HN 0.296 nan 8.230 nan 0.000 0.451 223 T N -2.175 111.995 114.554 -0.640 0.000 3.054 223 T HA -0.060 4.290 4.350 -0.000 0.000 0.259 223 T C 1.374 175.817 174.700 -0.429 0.000 1.092 223 T CA 0.339 62.157 62.100 -0.470 0.000 1.121 223 T CB -0.149 68.456 68.868 -0.439 0.000 0.912 223 T HN 0.156 nan 8.240 nan 0.000 0.489 224 Y N 0.734 120.750 120.300 -0.473 0.000 2.680 224 Y HA 0.170 4.720 4.550 -0.000 0.000 0.303 224 Y C 1.038 176.916 175.900 -0.036 0.000 1.166 224 Y CA -0.643 57.299 58.100 -0.264 0.000 1.344 224 Y CB -1.182 37.118 38.460 -0.266 0.000 1.002 224 Y HN 0.380 nan 8.280 nan 0.000 0.537 225 F N -1.209 118.809 119.950 0.113 0.000 2.664 225 F HA 0.046 4.572 4.527 -0.000 0.000 0.301 225 F C 1.942 177.768 175.800 0.042 0.000 1.126 225 F CA -0.067 57.975 58.000 0.070 0.000 1.373 225 F CB -0.187 38.844 39.000 0.051 0.000 1.042 225 F HN 0.043 nan 8.300 nan 0.000 0.535 226 S N 0.000 115.801 115.700 0.167 0.000 2.317 226 S HA -0.057 4.413 4.470 -0.000 0.000 0.212 226 S C 0.708 175.359 174.600 0.084 0.000 1.030 226 S CA 0.340 58.596 58.200 0.093 0.000 0.970 226 S CB -0.497 62.724 63.200 0.035 0.000 0.928 226 S HN 0.240 nan 8.310 nan 0.000 0.451 227 N N 3.972 122.719 118.700 0.077 0.000 2.406 227 N HA 0.397 5.137 4.740 -0.000 0.000 0.251 227 N C -2.738 172.806 175.510 0.057 0.000 1.069 227 N CA -0.833 52.251 53.050 0.056 0.000 0.947 227 N CB 0.859 39.373 38.487 0.045 0.000 1.111 227 N HN 0.379 nan 8.380 nan 0.000 0.497 228 P HA 0.215 nan 4.420 nan 0.000 0.272 228 P C -0.426 176.891 177.300 0.028 0.000 1.240 228 P CA -0.119 63.004 63.100 0.038 0.000 0.791 228 P CB 1.051 32.769 31.700 0.029 0.000 0.978 229 Q N 0.000 119.813 119.800 0.022 0.000 2.315 229 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 229 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 229 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481