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 1u8a_1_A DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGXXVRPLLA GPDRAEKYRA LMAKRAPLYR RVATMRVDTN DATA SEQUENCE RRNPGAVVRH ILSRL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.631 177.584 0.078 0.000 1.274 2 A CA 0.000 52.126 52.037 0.148 0.000 0.836 2 A CB 0.000 19.109 19.000 0.181 0.000 0.831 3 P HA 0.102 nan 4.420 nan 0.000 0.266 3 P C 0.442 177.761 177.300 0.032 0.000 1.193 3 P CA -0.016 63.092 63.100 0.013 0.000 0.770 3 P CB 0.617 32.345 31.700 0.047 0.000 0.836 4 K N 0.947 121.343 120.400 -0.007 0.000 2.288 4 K HA 0.162 4.482 4.320 0.000 0.000 0.201 4 K C 0.643 177.263 176.600 0.033 0.000 1.048 4 K CA 0.858 57.149 56.287 0.008 0.000 0.956 4 K CB -0.191 32.303 32.500 -0.010 0.000 0.746 4 K HN 0.560 nan 8.250 nan 0.000 0.461 5 A N 0.008 122.854 122.820 0.043 0.000 2.582 5 A HA 0.475 4.795 4.320 0.000 0.000 0.297 5 A C -1.386 176.233 177.584 0.058 0.000 1.059 5 A CA -0.729 51.341 52.037 0.055 0.000 0.705 5 A CB 1.444 20.472 19.000 0.047 0.000 1.279 5 A HN -0.134 nan 8.150 nan 0.000 0.404 6 V N 2.969 122.917 119.914 0.057 0.000 2.384 6 V HA 0.441 4.561 4.120 0.000 0.000 0.287 6 V C -0.289 175.840 176.094 0.059 0.000 1.020 6 V CA -0.297 62.028 62.300 0.042 0.000 0.850 6 V CB 1.229 33.055 31.823 0.005 0.000 0.987 6 V HN 0.716 nan 8.190 nan 0.000 0.436 7 L N 6.429 127.687 121.223 0.058 0.000 2.275 7 L HA 0.745 5.085 4.340 0.000 0.000 0.288 7 L C -0.140 176.772 176.870 0.070 0.000 1.046 7 L CA -0.553 54.327 54.840 0.066 0.000 0.805 7 L CB 1.534 43.627 42.059 0.056 0.000 1.193 7 L HN 0.605 nan 8.230 nan 0.000 0.426 8 V N -0.019 119.946 119.914 0.085 0.000 3.040 8 V HA 1.113 5.234 4.120 0.000 0.000 0.312 8 V C -0.098 175.974 176.094 -0.035 0.000 1.115 8 V CA -0.276 62.071 62.300 0.079 0.000 0.998 8 V CB 1.689 33.602 31.823 0.150 0.000 1.042 8 V HN 0.927 nan 8.190 nan 0.000 0.433 9 G N 0.872 109.490 108.800 -0.304 0.000 2.352 9 G HA2 0.350 4.310 3.960 0.000 0.000 0.302 9 G HA3 0.350 4.310 3.960 0.000 0.000 0.302 9 G C -1.343 173.299 174.900 -0.430 0.000 1.370 9 G CA -0.746 43.974 45.100 -0.633 0.000 0.918 9 G HN 1.020 nan 8.290 nan 0.000 0.610 10 L N 0.689 121.723 121.223 -0.315 0.000 2.474 10 L HA 0.298 4.638 4.340 0.000 0.000 0.259 10 L C -1.752 175.123 176.870 0.008 0.000 1.232 10 L CA -1.339 53.472 54.840 -0.049 0.000 0.821 10 L CB 0.476 42.489 42.059 -0.077 0.000 1.108 10 L HN 0.259 nan 8.230 nan 0.000 0.495 11 P HA 0.071 nan 4.420 nan 0.000 0.268 11 P C 0.514 177.910 177.300 0.160 0.000 1.204 11 P CA 0.746 63.890 63.100 0.072 0.000 0.768 11 P CB 0.783 32.514 31.700 0.052 0.000 0.842 12 G N 2.472 111.342 108.800 0.116 0.000 2.176 12 G HA2 -0.305 3.655 3.960 0.000 0.000 0.253 12 G HA3 -0.305 3.655 3.960 0.000 0.000 0.253 12 G C 1.175 176.127 174.900 0.085 0.000 0.979 12 G CA 0.549 45.717 45.100 0.112 0.000 0.641 12 G HN 0.582 nan 8.290 nan 0.000 0.530 13 S N -0.480 115.263 115.700 0.072 0.000 2.489 13 S HA 0.402 4.872 4.470 0.000 0.000 0.228 13 S C 2.102 176.709 174.600 0.011 0.000 0.995 13 S CA 1.532 59.751 58.200 0.031 0.000 0.934 13 S CB 0.215 63.411 63.200 -0.006 0.000 0.771 13 S HN 2.381 nan 8.310 nan 0.000 0.522 14 G N 1.047 109.860 108.800 0.021 0.000 2.159 14 G HA2 -0.191 3.769 3.960 0.000 0.000 0.170 14 G HA3 -0.191 3.769 3.960 0.000 0.000 0.170 14 G C 0.649 175.562 174.900 0.022 0.000 1.007 14 G CA 0.118 45.228 45.100 0.018 0.000 0.672 14 G HN 0.449 nan 8.290 nan 0.000 0.507 15 K N 0.706 121.122 120.400 0.027 0.000 2.020 15 K HA -0.114 4.206 4.320 0.000 0.000 0.212 15 K C 2.598 179.219 176.600 0.034 0.000 1.050 15 K CA 1.961 58.269 56.287 0.034 0.000 0.929 15 K CB -0.297 32.228 32.500 0.042 0.000 0.714 15 K HN 0.319 nan 8.250 nan 0.000 0.443 16 S N 0.297 116.018 115.700 0.034 0.000 2.368 16 S HA -0.101 4.369 4.470 0.000 0.000 0.224 16 S C 2.095 176.711 174.600 0.027 0.000 1.029 16 S CA 1.622 59.840 58.200 0.031 0.000 0.988 16 S CB -0.280 62.939 63.200 0.031 0.000 0.838 16 S HN 0.347 nan 8.310 nan 0.000 0.462 17 T N 2.637 117.205 114.554 0.024 0.000 2.668 17 T HA 0.097 4.447 4.350 0.000 0.000 0.262 17 T C 1.783 176.496 174.700 0.022 0.000 1.045 17 T CA 1.010 63.122 62.100 0.020 0.000 1.152 17 T CB -0.397 68.480 68.868 0.016 0.000 0.864 17 T HN 0.270 nan 8.240 nan 0.000 0.419 18 I N 1.225 121.808 120.570 0.023 0.000 2.361 18 I HA -0.087 4.083 4.170 0.000 0.000 0.251 18 I C 2.781 178.916 176.117 0.031 0.000 1.133 18 I CA 0.997 62.312 61.300 0.025 0.000 1.413 18 I CB -0.618 37.397 38.000 0.025 0.000 1.073 18 I HN 0.322 nan 8.210 nan 0.000 0.424 19 G N 0.703 109.523 108.800 0.034 0.000 2.421 19 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 19 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 19 G C 1.752 176.676 174.900 0.040 0.000 1.171 19 G CA 0.621 45.745 45.100 0.040 0.000 0.775 19 G HN 0.268 nan 8.290 nan 0.000 0.543 20 R N 0.407 120.926 120.500 0.033 0.000 2.082 20 R HA -0.074 4.266 4.340 0.000 0.000 0.234 20 R C 2.789 179.106 176.300 0.029 0.000 1.136 20 R CA 1.587 57.705 56.100 0.030 0.000 0.935 20 R CB -0.294 30.020 30.300 0.024 0.000 0.842 20 R HN 0.288 nan 8.270 nan 0.000 0.430 21 R N 0.368 120.883 120.500 0.025 0.000 2.096 21 R HA -0.114 4.226 4.340 0.000 0.000 0.235 21 R C 2.444 178.758 176.300 0.024 0.000 1.127 21 R CA 1.316 57.429 56.100 0.022 0.000 0.968 21 R CB -0.419 29.892 30.300 0.020 0.000 0.861 21 R HN 0.337 nan 8.270 nan 0.000 0.440 22 L N 0.341 121.581 121.223 0.029 0.000 2.027 22 L HA -0.132 4.208 4.340 0.000 0.000 0.206 22 L C 2.434 179.322 176.870 0.029 0.000 1.074 22 L CA 1.339 56.197 54.840 0.029 0.000 0.745 22 L CB -0.491 41.588 42.059 0.035 0.000 0.898 22 L HN 0.250 nan 8.230 nan 0.000 0.433 23 A N 0.106 122.949 122.820 0.037 0.000 1.865 23 A HA -0.310 4.010 4.320 0.000 0.000 0.217 23 A C 2.338 179.940 177.584 0.030 0.000 1.191 23 A CA 2.202 54.264 52.037 0.041 0.000 0.623 23 A CB -0.613 18.422 19.000 0.057 0.000 0.826 23 A HN 0.410 nan 8.150 nan 0.000 0.444 24 K N -0.439 119.977 120.400 0.027 0.000 2.103 24 K HA -0.139 4.181 4.320 0.000 0.000 0.207 24 K C 2.130 178.740 176.600 0.017 0.000 1.048 24 K CA 1.322 57.622 56.287 0.021 0.000 0.930 24 K CB -0.330 32.181 32.500 0.019 0.000 0.716 24 K HN 0.401 nan 8.250 nan 0.000 0.444 25 A N 1.141 123.971 122.820 0.016 0.000 1.855 25 A HA -0.109 4.211 4.320 0.000 0.000 0.215 25 A C 2.061 179.651 177.584 0.010 0.000 1.191 25 A CA 1.299 53.343 52.037 0.013 0.000 0.613 25 A CB -0.597 18.411 19.000 0.014 0.000 0.829 25 A HN 0.321 nan 8.150 nan 0.000 0.442 26 L N -1.219 120.011 121.223 0.010 0.000 2.376 26 L HA 0.083 4.423 4.340 0.000 0.000 0.219 26 L C 1.712 178.584 176.870 0.003 0.000 1.133 26 L CA 0.665 55.508 54.840 0.005 0.000 0.816 26 L CB -0.428 41.633 42.059 0.004 0.000 0.933 26 L HN 0.646 nan 8.230 nan 0.000 0.449 27 G N 0.450 109.255 108.800 0.008 0.000 2.137 27 G HA2 -0.214 3.746 3.960 0.000 0.000 0.237 27 G HA3 -0.214 3.746 3.960 0.000 0.000 0.237 27 G C 0.120 175.024 174.900 0.007 0.000 1.002 27 G CA 0.180 45.285 45.100 0.008 0.000 0.702 27 G HN 0.285 nan 8.290 nan 0.000 0.515 28 V N -2.590 117.330 119.914 0.010 0.000 3.204 28 V HA 1.039 5.160 4.120 0.000 0.000 0.316 28 V C 0.935 177.056 176.094 0.045 0.000 1.160 28 V CA -0.378 61.927 62.300 0.007 0.000 1.044 28 V CB 1.541 33.347 31.823 -0.028 0.000 1.136 28 V HN 1.284 nan 8.190 nan 0.000 0.455 29 G N -0.013 108.836 108.800 0.082 0.000 2.476 29 G HA2 0.558 4.518 3.960 0.000 0.000 0.286 29 G HA3 0.558 4.518 3.960 0.000 0.000 0.286 29 G C -1.080 173.967 174.900 0.246 0.000 1.177 29 G CA -0.500 44.696 45.100 0.160 0.000 0.870 29 G HN 1.098 nan 8.290 nan 0.000 0.528 30 L N 1.296 122.606 121.223 0.144 0.000 2.296 30 L HA 0.650 4.990 4.340 0.000 0.000 0.286 30 L C -0.728 176.112 176.870 -0.051 0.000 1.023 30 L CA -0.754 54.145 54.840 0.099 0.000 0.812 30 L CB 1.467 43.557 42.059 0.052 0.000 1.223 30 L HN 0.402 nan 8.230 nan 0.000 0.421 31 L N 5.090 126.186 121.223 -0.212 0.000 2.319 31 L HA 0.476 4.816 4.340 0.000 0.000 0.281 31 L C -1.161 175.612 176.870 -0.160 0.000 1.005 31 L CA -0.378 54.245 54.840 -0.362 0.000 0.828 31 L CB 1.187 42.728 42.059 -0.865 0.000 1.227 31 L HN 0.660 nan 8.230 nan 0.000 0.415 32 D N 3.052 123.398 120.400 -0.089 0.000 2.427 32 D HA 0.085 4.725 4.640 0.000 0.000 0.226 32 D C 1.336 177.620 176.300 -0.026 0.000 1.076 32 D CA -0.136 53.845 54.000 -0.031 0.000 0.849 32 D CB 1.800 42.599 40.800 -0.002 0.000 1.052 32 D HN 0.726 nan 8.370 nan 0.000 0.515 33 T N 1.202 115.743 114.554 -0.022 0.000 2.721 33 T HA -0.240 4.111 4.350 0.000 0.000 0.268 33 T C 1.181 175.894 174.700 0.021 0.000 1.038 33 T CA 1.153 63.240 62.100 -0.021 0.000 1.145 33 T CB 0.038 68.890 68.868 -0.027 0.000 0.858 33 T HN 0.271 nan 8.240 nan 0.000 0.459 34 D N 1.016 121.460 120.400 0.074 0.000 2.097 34 D HA -0.045 4.596 4.640 0.000 0.000 0.195 34 D C 2.430 178.786 176.300 0.095 0.000 0.989 34 D CA 1.070 55.154 54.000 0.141 0.000 0.827 34 D CB -0.573 40.318 40.800 0.152 0.000 0.966 34 D HN 0.336 nan 8.370 nan 0.000 0.456 35 V N 1.757 121.703 119.914 0.052 0.000 2.255 35 V HA -0.293 3.828 4.120 0.000 0.000 0.247 35 V C 2.612 178.717 176.094 0.019 0.000 1.051 35 V CA 2.048 64.367 62.300 0.032 0.000 1.018 35 V CB -0.946 30.883 31.823 0.011 0.000 0.641 35 V HN 0.195 nan 8.190 nan 0.000 0.445 36 A N 0.060 122.877 122.820 -0.004 0.000 1.917 36 A HA -0.217 4.103 4.320 0.000 0.000 0.219 36 A C 2.158 179.737 177.584 -0.008 0.000 1.182 36 A CA 2.122 54.146 52.037 -0.021 0.000 0.633 36 A CB -0.562 18.408 19.000 -0.049 0.000 0.819 36 A HN 0.428 nan 8.150 nan 0.000 0.448 37 I N 0.160 120.734 120.570 0.006 0.000 2.099 37 I HA -0.257 3.913 4.170 0.000 0.000 0.239 37 I C 2.229 178.373 176.117 0.044 0.000 1.066 37 I CA 1.868 63.177 61.300 0.015 0.000 1.324 37 I CB -1.814 36.226 38.000 0.068 0.000 1.037 37 I HN 0.487 nan 8.210 nan 0.000 0.401 38 E N 0.216 120.458 120.200 0.071 0.000 2.393 38 E HA -0.253 4.097 4.350 0.000 0.000 0.201 38 E C 2.035 178.655 176.600 0.034 0.000 1.025 38 E CA 0.852 57.289 56.400 0.061 0.000 0.856 38 E CB -0.085 29.652 29.700 0.062 0.000 0.771 38 E HN 0.655 nan 8.360 nan 0.000 0.526 39 Q N -0.149 119.664 119.800 0.021 0.000 2.287 39 Q HA 0.031 4.371 4.340 0.000 0.000 0.201 39 Q C 2.148 178.151 176.000 0.004 0.000 0.946 39 Q CA 0.169 55.978 55.803 0.010 0.000 0.868 39 Q CB 0.002 28.741 28.738 0.002 0.000 0.967 39 Q HN 0.068 nan 8.270 nan 0.000 0.516 40 R N 1.015 121.514 120.500 -0.003 0.000 2.193 40 R HA -0.114 4.227 4.340 0.000 0.000 0.229 40 R C 1.736 178.034 176.300 -0.004 0.000 1.110 40 R CA 1.828 57.922 56.100 -0.010 0.000 0.988 40 R CB 0.064 30.349 30.300 -0.024 0.000 0.871 40 R HN 0.346 nan 8.270 nan 0.000 0.458 41 T N -5.180 109.378 114.554 0.008 0.000 3.023 41 T HA 0.236 4.587 4.350 0.000 0.000 0.249 41 T C 1.478 176.189 174.700 0.017 0.000 1.050 41 T CA 0.559 62.668 62.100 0.014 0.000 1.088 41 T CB 0.590 69.476 68.868 0.031 0.000 0.946 41 T HN 0.323 nan 8.240 nan 0.000 0.480 42 G N 2.032 110.844 108.800 0.019 0.000 2.212 42 G HA2 -0.262 3.698 3.960 0.000 0.000 0.266 42 G HA3 -0.262 3.698 3.960 0.000 0.000 0.266 42 G C 0.247 175.161 174.900 0.024 0.000 0.978 42 G CA 0.277 45.387 45.100 0.018 0.000 0.632 42 G HN 0.744 nan 8.290 nan 0.000 0.537 43 R N 0.417 120.936 120.500 0.032 0.000 2.828 43 R HA 0.648 4.988 4.340 0.000 0.000 0.264 43 R C 0.623 176.953 176.300 0.050 0.000 1.022 43 R CA 0.003 56.125 56.100 0.037 0.000 1.021 43 R CB 1.377 31.699 30.300 0.037 0.000 1.163 43 R HN 0.446 nan 8.270 nan 0.000 0.494 44 S N 0.763 116.492 115.700 0.048 0.000 2.603 44 S HA 0.114 4.584 4.470 0.000 0.000 0.268 44 S C 1.496 176.141 174.600 0.076 0.000 1.317 44 S CA -0.727 57.507 58.200 0.056 0.000 1.012 44 S CB 0.581 63.805 63.200 0.040 0.000 0.926 44 S HN 0.457 nan 8.310 nan 0.000 0.539 45 I N 1.749 122.372 120.570 0.088 0.000 2.208 45 I HA -0.156 4.014 4.170 0.000 0.000 0.245 45 I C 2.851 179.042 176.117 0.124 0.000 1.097 45 I CA 1.759 63.108 61.300 0.081 0.000 1.363 45 I CB -2.376 35.653 38.000 0.048 0.000 1.051 45 I HN 0.890 nan 8.210 nan 0.000 0.413 46 A N 0.298 123.169 122.820 0.084 0.000 1.978 46 A HA -0.213 4.107 4.320 0.000 0.000 0.220 46 A C 2.002 179.644 177.584 0.097 0.000 1.170 46 A CA 1.876 53.952 52.037 0.065 0.000 0.636 46 A CB -0.546 18.451 19.000 -0.005 0.000 0.810 46 A HN 0.409 nan 8.150 nan 0.000 0.448 47 D N -0.265 120.180 120.400 0.075 0.000 2.234 47 D HA -0.042 4.598 4.640 0.000 0.000 0.205 47 D C 1.816 178.158 176.300 0.069 0.000 0.962 47 D CA 0.670 54.708 54.000 0.063 0.000 0.855 47 D CB -0.073 40.753 40.800 0.044 0.000 0.951 47 D HN 0.356 nan 8.370 nan 0.000 0.500 48 I N 0.313 120.925 120.570 0.071 0.000 2.353 48 I HA -0.169 4.001 4.170 0.000 0.000 0.248 48 I C 2.194 178.314 176.117 0.005 0.000 1.119 48 I CA 0.670 61.993 61.300 0.038 0.000 1.417 48 I CB -1.081 36.957 38.000 0.063 0.000 1.078 48 I HN -0.101 nan 8.210 nan 0.000 0.421 49 F N 1.756 121.671 119.950 -0.058 0.000 2.075 49 F HA -0.149 4.378 4.527 0.000 0.000 0.297 49 F C 2.598 178.377 175.800 -0.034 0.000 1.113 49 F CA 1.849 59.804 58.000 -0.076 0.000 1.218 49 F CB -0.575 38.335 39.000 -0.150 0.000 0.984 49 F HN 0.019 nan 8.300 nan 0.000 0.472 50 A N -1.817 121.111 122.820 0.179 0.000 2.235 50 A HA 0.019 4.340 4.320 0.000 0.000 0.208 50 A C 1.802 179.423 177.584 0.062 0.000 1.172 50 A CA 1.665 53.759 52.037 0.096 0.000 0.786 50 A CB -0.750 18.286 19.000 0.061 0.000 0.804 50 A HN 0.377 nan 8.150 nan 0.000 0.479 51 T N -1.415 113.172 114.554 0.056 0.000 2.978 51 T HA 0.084 4.434 4.350 0.000 0.000 0.248 51 T C 0.776 175.490 174.700 0.024 0.000 1.018 51 T CA 0.729 62.850 62.100 0.034 0.000 1.026 51 T CB 0.193 69.079 68.868 0.030 0.000 1.032 51 T HN 0.459 nan 8.240 nan 0.000 0.485 52 D N 0.032 120.443 120.400 0.019 0.000 2.449 52 D HA 0.337 4.977 4.640 0.000 0.000 0.255 52 D C 1.114 177.414 176.300 0.000 0.000 1.121 52 D CA 0.603 54.606 54.000 0.004 0.000 0.830 52 D CB 1.537 42.334 40.800 -0.006 0.000 1.280 52 D HN 0.454 nan 8.370 nan 0.000 0.522 53 G N 1.783 110.586 108.800 0.005 0.000 2.757 53 G HA2 -0.258 3.702 3.960 0.000 0.000 0.638 53 G HA3 -0.258 3.702 3.960 0.000 0.000 0.638 53 G C 0.504 175.360 174.900 -0.073 0.000 1.344 53 G CA -0.136 44.979 45.100 0.026 0.000 0.855 53 G HN 0.057 nan 8.290 nan 0.000 0.537 54 E N -0.597 119.603 120.200 0.001 0.000 2.017 54 E HA -0.174 4.176 4.350 0.000 0.000 0.193 54 E C 2.600 179.197 176.600 -0.004 0.000 0.997 54 E CA 1.656 58.041 56.400 -0.025 0.000 0.804 54 E CB -0.135 29.649 29.700 0.140 0.000 0.757 54 E HN 0.450 nan 8.360 nan 0.000 0.448 55 Q N 0.586 120.391 119.800 0.009 0.000 2.242 55 Q HA -0.245 4.095 4.340 0.000 0.000 0.211 55 Q C 1.759 177.742 176.000 -0.028 0.000 0.992 55 Q CA 1.722 57.522 55.803 -0.006 0.000 0.889 55 Q CB -0.131 28.606 28.738 -0.002 0.000 0.913 55 Q HN 0.119 nan 8.270 nan 0.000 0.422 56 E N -1.358 118.823 120.200 -0.032 0.000 2.122 56 E HA -0.057 4.293 4.350 0.000 0.000 0.190 56 E C 1.395 177.956 176.600 -0.065 0.000 0.977 56 E CA 0.490 56.863 56.400 -0.044 0.000 0.820 56 E CB -0.361 29.321 29.700 -0.030 0.000 0.770 56 E HN 0.371 nan 8.360 nan 0.000 0.462 57 F N 1.198 121.000 119.950 -0.247 0.000 2.186 57 F HA -0.082 4.445 4.527 0.000 0.000 0.299 57 F C 1.817 177.500 175.800 -0.196 0.000 1.090 57 F CA 1.246 59.063 58.000 -0.304 0.000 1.307 57 F CB 0.064 38.680 39.000 -0.640 0.000 1.019 57 F HN -0.053 nan 8.300 nan 0.000 0.489 58 R N 1.077 121.475 120.500 -0.170 0.000 2.092 58 R HA -0.128 4.212 4.340 0.000 0.000 0.231 58 R C 2.326 178.502 176.300 -0.208 0.000 1.119 58 R CA 1.758 57.744 56.100 -0.189 0.000 0.970 58 R CB -1.054 29.219 30.300 -0.045 0.000 0.864 58 R HN 0.488 nan 8.270 nan 0.000 0.440 59 R N 0.212 120.617 120.500 -0.158 0.000 2.092 59 R HA 0.032 4.373 4.340 0.000 0.000 0.231 59 R C 2.261 178.461 176.300 -0.166 0.000 1.119 59 R CA 1.261 57.283 56.100 -0.129 0.000 0.970 59 R CB -0.714 29.534 30.300 -0.087 0.000 0.864 59 R HN 0.121 nan 8.270 nan 0.000 0.440 60 I N 1.555 121.993 120.570 -0.220 0.000 2.113 60 I HA -0.235 3.935 4.170 0.000 0.000 0.238 60 I C 2.826 178.769 176.117 -0.290 0.000 1.070 60 I CA 1.798 62.961 61.300 -0.228 0.000 1.332 60 I CB -0.507 37.348 38.000 -0.241 0.000 1.044 60 I HN 0.369 nan 8.210 nan 0.000 0.402 61 E N 1.310 121.217 120.200 -0.488 0.000 2.065 61 E HA -0.355 3.995 4.350 0.000 0.000 0.201 61 E C 2.113 178.564 176.600 -0.248 0.000 1.016 61 E CA 2.154 58.274 56.400 -0.466 0.000 0.818 61 E CB -0.152 29.141 29.700 -0.679 0.000 0.749 61 E HN 0.455 nan 8.360 nan 0.000 0.453 62 E N 0.075 120.151 120.200 -0.206 0.000 2.097 62 E HA -0.272 4.078 4.350 0.000 0.000 0.196 62 E C 1.772 178.310 176.600 -0.103 0.000 1.000 62 E CA 1.830 58.154 56.400 -0.127 0.000 0.804 62 E CB -0.152 29.486 29.700 -0.103 0.000 0.740 62 E HN 0.287 nan 8.360 nan 0.000 0.454 63 D N -0.980 119.354 120.400 -0.110 0.000 2.144 63 D HA -0.126 4.514 4.640 0.000 0.000 0.200 63 D C 1.879 178.132 176.300 -0.078 0.000 0.978 63 D CA 1.111 55.062 54.000 -0.082 0.000 0.833 63 D CB 0.223 40.976 40.800 -0.079 0.000 0.961 63 D HN 0.073 nan 8.370 nan 0.000 0.470 64 V N -0.372 119.481 119.914 -0.101 0.000 2.307 64 V HA -0.191 3.930 4.120 0.000 0.000 0.245 64 V C 2.505 178.553 176.094 -0.077 0.000 1.045 64 V CA 1.049 63.297 62.300 -0.088 0.000 1.024 64 V CB -0.365 31.394 31.823 -0.107 0.000 0.651 64 V HN 0.128 nan 8.190 nan 0.000 0.449 65 V N -0.000 119.861 119.914 -0.087 0.000 2.282 65 V HA -0.323 3.797 4.120 0.000 0.000 0.249 65 V C 2.605 178.662 176.094 -0.062 0.000 1.057 65 V CA 2.320 64.575 62.300 -0.075 0.000 1.032 65 V CB -0.822 30.956 31.823 -0.076 0.000 0.645 65 V HN 0.462 nan 8.190 nan 0.000 0.447 66 R N -0.210 120.260 120.500 -0.050 0.000 2.083 66 R HA -0.172 4.168 4.340 0.000 0.000 0.237 66 R C 2.470 178.760 176.300 -0.017 0.000 1.137 66 R CA 1.595 57.679 56.100 -0.028 0.000 0.951 66 R CB -0.686 29.602 30.300 -0.021 0.000 0.851 66 R HN 0.559 nan 8.270 nan 0.000 0.434 67 A N 1.238 124.045 122.820 -0.023 0.000 1.865 67 A HA -0.188 4.132 4.320 0.000 0.000 0.217 67 A C 2.402 179.986 177.584 0.000 0.000 1.191 67 A CA 1.942 53.973 52.037 -0.011 0.000 0.623 67 A CB -0.909 18.079 19.000 -0.020 0.000 0.826 67 A HN 0.434 nan 8.150 nan 0.000 0.444 68 A N -0.421 122.389 122.820 -0.016 0.000 1.908 68 A HA -0.113 4.208 4.320 0.000 0.000 0.218 68 A C 2.172 179.770 177.584 0.024 0.000 1.181 68 A CA 1.644 53.682 52.037 0.002 0.000 0.627 68 A CB -0.707 18.266 19.000 -0.045 0.000 0.818 68 A HN 0.500 nan 8.150 nan 0.000 0.445 69 L N -1.249 119.951 121.223 -0.038 0.000 2.191 69 L HA -0.206 4.134 4.340 0.000 0.000 0.212 69 L C 2.925 179.820 176.870 0.041 0.000 1.103 69 L CA 1.004 55.780 54.840 -0.106 0.000 0.769 69 L CB -0.376 41.559 42.059 -0.208 0.000 0.908 69 L HN 0.498 nan 8.230 nan 0.000 0.438 70 A N -0.749 122.103 122.820 0.054 0.000 1.924 70 A HA -0.081 4.239 4.320 0.000 0.000 0.211 70 A C 1.754 179.376 177.584 0.063 0.000 1.198 70 A CA 1.007 53.087 52.037 0.072 0.000 0.657 70 A CB -0.067 18.963 19.000 0.050 0.000 0.852 70 A HN 0.311 nan 8.150 nan 0.000 0.454 71 D N -1.437 119.000 120.400 0.063 0.000 2.366 71 D HA 0.073 4.713 4.640 0.000 0.000 0.205 71 D C -0.019 176.343 176.300 0.104 0.000 1.022 71 D CA 0.350 54.390 54.000 0.066 0.000 0.868 71 D CB -0.117 40.715 40.800 0.054 0.000 0.953 71 D HN 0.514 nan 8.370 nan 0.000 0.514 72 H N 1.543 120.615 119.070 0.003 0.000 2.552 72 H HA 0.154 4.711 4.556 0.000 0.000 0.311 72 H C 0.270 175.605 175.328 0.012 0.000 1.071 72 H CA -0.069 55.980 56.048 0.002 0.000 1.307 72 H CB 0.787 30.544 29.762 -0.009 0.000 1.416 72 H HN -0.264 nan 8.280 nan 0.000 0.464 73 D N 2.820 122.968 120.400 -0.418 0.000 2.379 73 D HA 0.087 4.727 4.640 0.000 0.000 0.208 73 D C 1.371 177.417 176.300 -0.423 0.000 1.065 73 D CA 0.412 54.231 54.000 -0.302 0.000 0.848 73 D CB 0.747 41.454 40.800 -0.154 0.000 0.949 73 D HN 0.762 nan 8.370 nan 0.000 0.509 74 G N 0.670 108.906 108.800 -0.941 0.000 3.086 74 G HA2 0.293 4.253 3.960 0.000 0.000 0.159 74 G HA3 0.293 4.253 3.960 0.000 0.000 0.159 74 G C 0.011 174.822 174.900 -0.148 0.000 1.654 74 G CA -0.108 44.712 45.100 -0.466 0.000 1.078 74 G HN 0.016 nan 8.290 nan 0.000 0.558 75 V N 0.407 120.414 119.914 0.154 0.000 2.483 75 V HA 0.506 4.627 4.120 0.000 0.000 0.295 75 V C -0.735 175.516 176.094 0.261 0.000 1.035 75 V CA -0.507 61.890 62.300 0.161 0.000 0.896 75 V CB 1.419 33.306 31.823 0.106 0.000 0.986 75 V HN 0.469 nan 8.190 nan 0.000 0.447 76 L N 4.598 125.923 121.223 0.170 0.000 2.333 76 L HA 0.671 5.011 4.340 0.000 0.000 0.280 76 L C -0.081 176.818 176.870 0.048 0.000 1.004 76 L CA 0.495 55.397 54.840 0.103 0.000 0.820 76 L CB 2.028 44.144 42.059 0.094 0.000 1.247 76 L HN 0.623 nan 8.230 nan 0.000 0.416 77 S N 5.775 121.489 115.700 0.023 0.000 2.530 77 S HA 0.636 5.106 4.470 0.000 0.000 0.322 77 S C -0.348 174.268 174.600 0.027 0.000 1.085 77 S CA -0.589 57.630 58.200 0.031 0.000 1.096 77 S CB 0.755 63.974 63.200 0.033 0.000 0.988 77 S HN 0.524 nan 8.310 nan 0.000 0.466 78 L N 2.019 123.265 121.223 0.040 0.000 2.439 78 L HA 0.558 4.898 4.340 0.000 0.000 0.259 78 L C 1.254 178.174 176.870 0.083 0.000 1.129 78 L CA -0.915 53.953 54.840 0.047 0.000 0.803 78 L CB 0.225 42.314 42.059 0.050 0.000 1.161 78 L HN 0.682 nan 8.230 nan 0.000 0.462 79 G N -0.203 108.661 108.800 0.107 0.000 2.491 79 G HA2 0.269 4.229 3.960 0.000 0.000 0.242 79 G HA3 0.269 4.229 3.960 0.000 0.000 0.242 79 G C 1.034 176.037 174.900 0.171 0.000 1.266 79 G CA 0.068 45.269 45.100 0.167 0.000 0.844 79 G HN 0.892 nan 8.290 nan 0.000 0.571 80 G N 0.944 109.844 108.800 0.167 0.000 2.545 80 G HA2 -0.065 3.895 3.960 0.000 0.000 0.222 80 G HA3 -0.065 3.895 3.960 0.000 0.000 0.222 80 G C 1.328 176.364 174.900 0.226 0.000 1.126 80 G CA 1.297 46.505 45.100 0.180 0.000 0.754 80 G HN 1.115 nan 8.290 nan 0.000 0.583 81 G N -0.470 108.445 108.800 0.191 0.000 3.502 81 G HA2 0.452 4.412 3.960 0.000 0.000 0.267 81 G HA3 0.452 4.412 3.960 0.000 0.000 0.267 81 G C 1.403 176.363 174.900 0.100 0.000 1.090 81 G CA 1.038 46.219 45.100 0.135 0.000 0.795 81 G HN 0.524 nan 8.290 nan 0.000 0.535 82 A N 0.786 123.669 122.820 0.105 0.000 1.933 82 A HA -0.030 4.290 4.320 0.000 0.000 0.218 82 A C 2.565 180.145 177.584 -0.007 0.000 1.175 82 A CA 1.977 54.039 52.037 0.042 0.000 0.628 82 A CB -0.600 18.419 19.000 0.032 0.000 0.814 82 A HN 0.908 nan 8.150 nan 0.000 0.444 83 V N -1.289 118.609 119.914 -0.026 0.000 2.982 83 V HA -0.175 3.945 4.120 0.000 0.000 0.265 83 V C 2.193 178.211 176.094 -0.127 0.000 1.122 83 V CA 2.254 64.493 62.300 -0.101 0.000 1.143 83 V CB -2.239 29.453 31.823 -0.218 0.000 0.726 83 V HN 0.710 nan 8.190 nan 0.000 0.507 84 T N -2.447 112.049 114.554 -0.097 0.000 3.055 84 T HA 0.062 4.412 4.350 0.000 0.000 0.265 84 T C 0.990 175.659 174.700 -0.052 0.000 1.111 84 T CA 0.812 62.863 62.100 -0.082 0.000 1.118 84 T CB -0.446 68.394 68.868 -0.046 0.000 0.909 84 T HN 0.500 nan 8.240 nan 0.000 0.501 85 S N 3.371 119.044 115.700 -0.044 0.000 2.465 85 S HA 0.327 4.797 4.470 0.000 0.000 0.279 85 S C -1.754 172.820 174.600 -0.042 0.000 1.201 85 S CA -1.177 56.999 58.200 -0.040 0.000 1.053 85 S CB 1.572 64.745 63.200 -0.045 0.000 0.953 85 S HN 0.192 nan 8.310 nan 0.000 0.488 86 P HA -0.063 nan 4.420 nan 0.000 0.216 86 P C 1.624 178.908 177.300 -0.027 0.000 1.150 86 P CA 0.789 63.869 63.100 -0.032 0.000 0.837 86 P CB 0.001 31.684 31.700 -0.027 0.000 0.786 87 G N -0.539 108.244 108.800 -0.029 0.000 2.422 87 G HA2 -0.193 3.768 3.960 0.000 0.000 0.218 87 G HA3 -0.193 3.768 3.960 0.000 0.000 0.218 87 G C 1.587 176.473 174.900 -0.024 0.000 1.140 87 G CA 0.446 45.531 45.100 -0.025 0.000 0.775 87 G HN 0.172 nan 8.290 nan 0.000 0.545 88 V N 0.488 120.383 119.914 -0.032 0.000 2.379 88 V HA -0.094 4.026 4.120 0.000 0.000 0.245 88 V C 2.910 178.994 176.094 -0.016 0.000 1.044 88 V CA 1.573 63.856 62.300 -0.030 0.000 1.036 88 V CB -0.357 31.443 31.823 -0.038 0.000 0.664 88 V HN 0.315 nan 8.190 nan 0.000 0.453 89 R N 0.228 120.715 120.500 -0.021 0.000 2.096 89 R HA -0.106 4.234 4.340 0.000 0.000 0.235 89 R C 2.392 178.694 176.300 0.004 0.000 1.127 89 R CA 1.478 57.570 56.100 -0.015 0.000 0.968 89 R CB -0.552 29.729 30.300 -0.031 0.000 0.861 89 R HN 0.527 nan 8.270 nan 0.000 0.440 90 A N 1.301 124.122 122.820 0.002 0.000 1.930 90 A HA -0.025 4.296 4.320 0.000 0.000 0.217 90 A C 2.351 179.954 177.584 0.032 0.000 1.175 90 A CA 1.437 53.481 52.037 0.011 0.000 0.627 90 A CB -0.454 18.547 19.000 0.003 0.000 0.815 90 A HN 0.367 nan 8.150 nan 0.000 0.443 91 A N -0.402 122.438 122.820 0.033 0.000 2.015 91 A HA 0.040 4.360 4.320 0.000 0.000 0.219 91 A C 2.052 179.720 177.584 0.141 0.000 1.163 91 A CA 1.289 53.364 52.037 0.064 0.000 0.646 91 A CB -0.492 18.525 19.000 0.029 0.000 0.806 91 A HN 0.474 nan 8.150 nan 0.000 0.448 92 L N -0.583 120.706 121.223 0.109 0.000 2.240 92 L HA 0.053 4.393 4.340 0.000 0.000 0.211 92 L C 1.654 178.654 176.870 0.216 0.000 1.106 92 L CA 0.113 55.056 54.840 0.172 0.000 0.793 92 L CB -0.613 41.490 42.059 0.073 0.000 0.927 92 L HN 0.376 nan 8.230 nan 0.000 0.446 93 A N 0.455 123.342 122.820 0.110 0.000 2.580 93 A HA 0.271 4.592 4.320 0.000 0.000 0.244 93 A C 1.429 179.020 177.584 0.011 0.000 1.045 93 A CA 0.951 53.020 52.037 0.055 0.000 0.761 93 A CB -0.508 18.507 19.000 0.025 0.000 0.962 93 A HN 0.634 nan 8.150 nan 0.000 0.512 94 G N 1.748 110.540 108.800 -0.015 0.000 2.258 94 G HA2 -0.201 3.759 3.960 0.000 0.000 0.233 94 G HA3 -0.201 3.759 3.960 0.000 0.000 0.233 94 G C 0.405 175.223 174.900 -0.136 0.000 1.006 94 G CA 0.366 45.408 45.100 -0.097 0.000 0.620 94 G HN 1.020 nan 8.290 nan 0.000 0.511 95 H N 0.878 119.956 119.070 0.014 0.000 2.597 95 H HA 0.425 4.981 4.556 0.000 0.000 0.370 95 H C 0.130 175.472 175.328 0.022 0.000 1.281 95 H CA 0.998 57.056 56.048 0.018 0.000 1.422 95 H CB 0.572 30.347 29.762 0.022 0.000 1.524 95 H HN 0.123 nan 8.280 nan 0.000 0.607 96 T N 2.572 117.232 114.554 0.177 0.000 2.739 96 T HA 0.247 4.597 4.350 0.000 0.000 0.298 96 T C 0.038 174.804 174.700 0.109 0.000 0.929 96 T CA -0.542 61.622 62.100 0.107 0.000 1.014 96 T CB -0.263 68.651 68.868 0.076 0.000 0.914 96 T HN 0.183 nan 8.240 nan 0.000 0.509 97 V N 4.793 124.769 119.914 0.103 0.000 2.334 97 V HA 0.324 4.444 4.120 0.000 0.000 0.281 97 V C 0.134 176.295 176.094 0.112 0.000 1.016 97 V CA -0.914 61.447 62.300 0.101 0.000 0.832 97 V CB 1.467 33.350 31.823 0.100 0.000 0.999 97 V HN 0.632 nan 8.190 nan 0.000 0.439 98 V N 5.607 125.587 119.914 0.110 0.000 2.364 98 V HA 0.253 4.373 4.120 0.000 0.000 0.272 98 V C -0.455 175.745 176.094 0.177 0.000 1.036 98 V CA -0.619 61.755 62.300 0.124 0.000 0.880 98 V CB 0.953 32.829 31.823 0.090 0.000 0.991 98 V HN 0.753 nan 8.190 nan 0.000 0.460 99 Y N 6.599 126.916 120.300 0.028 0.000 2.454 99 Y HA 0.494 5.044 4.550 0.000 0.000 0.345 99 Y C -0.236 175.642 175.900 -0.037 0.000 0.970 99 Y CA -1.793 56.301 58.100 -0.009 0.000 1.204 99 Y CB 0.766 39.243 38.460 0.028 0.000 1.122 99 Y HN 0.532 nan 8.280 nan 0.000 0.514 100 L N 7.136 128.405 121.223 0.075 0.000 2.342 100 L HA 0.254 4.594 4.340 0.000 0.000 0.285 100 L C 0.310 176.996 176.870 -0.307 0.000 1.095 100 L CA -0.009 54.760 54.840 -0.117 0.000 0.843 100 L CB 0.265 42.303 42.059 -0.034 0.000 1.201 100 L HN 0.550 nan 8.230 nan 0.000 0.445 101 E N 4.085 123.983 120.200 -0.503 0.000 2.313 101 E HA 0.600 4.950 4.350 0.000 0.000 0.272 101 E C -0.653 175.828 176.600 -0.198 0.000 1.038 101 E CA -0.446 55.661 56.400 -0.488 0.000 0.863 101 E CB 2.673 32.049 29.700 -0.539 0.000 1.060 101 E HN 0.437 nan 8.360 nan 0.000 0.402 102 I N 0.621 121.134 120.570 -0.095 0.000 2.842 102 I HA 0.121 4.291 4.170 0.000 0.000 0.297 102 I C -0.657 175.479 176.117 0.032 0.000 1.380 102 I CA -0.477 60.809 61.300 -0.024 0.000 1.018 102 I CB 1.993 40.003 38.000 0.017 0.000 1.311 102 I HN 0.671 nan 8.210 nan 0.000 0.439 103 S N 4.852 120.560 115.700 0.013 0.000 2.614 103 S HA 0.468 4.938 4.470 0.000 0.000 0.265 103 S C 1.068 175.698 174.600 0.048 0.000 1.303 103 S CA 0.173 58.390 58.200 0.029 0.000 1.000 103 S CB 1.718 64.914 63.200 -0.006 0.000 0.935 103 S HN 0.841 nan 8.310 nan 0.000 0.551 104 A N 2.030 124.895 122.820 0.075 0.000 1.930 104 A HA 0.197 4.517 4.320 0.000 0.000 0.217 104 A C 2.383 179.854 177.584 -0.190 0.000 1.175 104 A CA 1.635 53.706 52.037 0.057 0.000 0.627 104 A CB -1.637 17.451 19.000 0.146 0.000 0.815 104 A HN 1.339 nan 8.150 nan 0.000 0.443 105 A N -0.285 122.471 122.820 -0.107 0.000 1.877 105 A HA -0.144 4.177 4.320 0.000 0.000 0.216 105 A C 2.018 179.504 177.584 -0.164 0.000 1.186 105 A CA 2.145 54.107 52.037 -0.126 0.000 0.620 105 A CB -0.456 18.503 19.000 -0.069 0.000 0.822 105 A HN 0.495 nan 8.150 nan 0.000 0.443 106 E N -0.002 120.118 120.200 -0.132 0.000 2.072 106 E HA 0.004 4.354 4.350 0.000 0.000 0.190 106 E C 2.015 178.508 176.600 -0.178 0.000 0.982 106 E CA 1.417 57.745 56.400 -0.120 0.000 0.803 106 E CB -0.873 28.783 29.700 -0.073 0.000 0.755 106 E HN 0.379 nan 8.360 nan 0.000 0.453 107 G N 0.455 109.107 108.800 -0.245 0.000 2.446 107 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 107 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 107 G C 1.751 176.259 174.900 -0.653 0.000 1.168 107 G CA 1.108 46.002 45.100 -0.343 0.000 0.771 107 G HN 0.311 nan 8.290 nan 0.000 0.551 108 V N 0.470 119.813 119.914 -0.953 0.000 2.515 108 V HA -0.050 4.070 4.120 0.000 0.000 0.250 108 V C 2.851 178.787 176.094 -0.264 0.000 1.058 108 V CA 2.112 64.033 62.300 -0.631 0.000 1.064 108 V CB -0.347 31.192 31.823 -0.473 0.000 0.675 108 V HN 0.390 nan 8.190 nan 0.000 0.461 109 R N -0.749 119.623 120.500 -0.213 0.000 2.189 109 R HA 0.010 4.350 4.340 0.000 0.000 0.218 109 R C 2.459 178.707 176.300 -0.086 0.000 1.074 109 R CA 1.071 57.100 56.100 -0.119 0.000 0.991 109 R CB -0.204 30.037 30.300 -0.098 0.000 0.883 109 R HN 0.470 nan 8.270 nan 0.000 0.457 110 R N -0.262 120.183 120.500 -0.092 0.000 2.119 110 R HA -0.036 4.304 4.340 0.000 0.000 0.222 110 R C 1.699 177.987 176.300 -0.020 0.000 1.088 110 R CA 1.622 57.696 56.100 -0.044 0.000 0.984 110 R CB -0.000 30.283 30.300 -0.028 0.000 0.884 110 R HN 0.233 nan 8.270 nan 0.000 0.447 111 T N -2.454 112.090 114.554 -0.017 0.000 3.272 111 T HA 0.130 4.480 4.350 0.000 0.000 0.250 111 T C 1.684 176.384 174.700 0.001 0.000 1.082 111 T CA 0.269 62.380 62.100 0.019 0.000 0.968 111 T CB 0.440 69.360 68.868 0.086 0.000 1.015 111 T HN 0.213 nan 8.240 nan 0.000 0.563 112 G N 2.327 111.114 108.800 -0.021 0.000 2.764 112 G HA2 0.006 3.966 3.960 0.000 0.000 0.219 112 G HA3 0.006 3.966 3.960 0.000 0.000 0.219 112 G C 1.073 175.966 174.900 -0.011 0.000 1.259 112 G CA 0.425 45.512 45.100 -0.021 0.000 0.793 112 G HN 0.858 nan 8.290 nan 0.000 0.633 117 R N 3.772 124.226 120.500 -0.077 0.000 2.215 117 R HA 0.558 4.898 4.340 0.000 0.000 0.336 117 R C -2.015 174.155 176.300 -0.217 0.000 0.996 117 R CA -2.412 53.609 56.100 -0.131 0.000 0.847 117 R CB 1.329 31.584 30.300 -0.074 0.000 1.127 117 R HN 0.357 nan 8.270 nan 0.000 0.465 118 P HA -0.071 nan 4.420 nan 0.000 0.217 118 P C 0.601 177.653 177.300 -0.412 0.000 1.150 118 P CA 1.056 63.855 63.100 -0.501 0.000 0.832 118 P CB 0.304 31.387 31.700 -1.030 0.000 0.787 119 L N -2.072 118.908 121.223 -0.404 0.000 2.341 119 L HA 0.003 4.343 4.340 0.000 0.000 0.214 119 L C 2.259 179.052 176.870 -0.128 0.000 1.115 119 L CA 0.714 55.412 54.840 -0.238 0.000 0.820 119 L CB -0.480 41.465 42.059 -0.190 0.000 0.944 119 L HN -0.005 nan 8.230 nan 0.000 0.452 120 L N -0.289 120.871 121.223 -0.104 0.000 2.253 120 L HA 0.173 4.513 4.340 0.000 0.000 0.205 120 L C 1.662 178.516 176.870 -0.026 0.000 1.078 120 L CA -0.142 54.681 54.840 -0.028 0.000 0.805 120 L CB -0.092 41.980 42.059 0.023 0.000 0.963 120 L HN 0.162 nan 8.230 nan 0.000 0.459 121 A N 0.104 122.890 122.820 -0.057 0.000 2.567 121 A HA 0.360 4.680 4.320 0.000 0.000 0.236 121 A C 0.903 178.466 177.584 -0.035 0.000 1.088 121 A CA 0.767 52.776 52.037 -0.047 0.000 0.776 121 A CB -0.685 18.274 19.000 -0.069 0.000 1.033 121 A HN 0.507 nan 8.150 nan 0.000 0.513 122 G N -0.107 108.677 108.800 -0.027 0.000 2.760 122 G HA2 0.036 3.996 3.960 0.000 0.000 0.246 122 G HA3 0.036 3.996 3.960 0.000 0.000 0.246 122 G C -2.518 172.376 174.900 -0.011 0.000 1.359 122 G CA -0.356 44.732 45.100 -0.020 0.000 0.861 122 G HN 0.848 nan 8.290 nan 0.000 0.541 123 P HA 0.253 nan 4.420 nan 0.000 0.278 123 P C 0.055 177.356 177.300 0.001 0.000 1.270 123 P CA 0.754 63.852 63.100 -0.005 0.000 0.800 123 P CB 0.028 31.726 31.700 -0.005 0.000 1.142 124 D N -1.397 119.005 120.400 0.004 0.000 2.686 124 D HA -0.209 4.431 4.640 0.000 0.000 0.235 124 D C 1.001 177.315 176.300 0.022 0.000 1.160 124 D CA 0.639 54.645 54.000 0.011 0.000 0.645 124 D CB -1.108 39.698 40.800 0.010 0.000 1.039 124 D HN 0.421 nan 8.370 nan 0.000 0.423 125 R N 0.170 120.684 120.500 0.023 0.000 2.115 125 R HA 0.018 4.358 4.340 0.000 0.000 0.230 125 R C 2.359 178.708 176.300 0.082 0.000 1.111 125 R CA 1.302 57.433 56.100 0.051 0.000 0.976 125 R CB -0.128 30.196 30.300 0.040 0.000 0.870 125 R HN 0.371 nan 8.270 nan 0.000 0.445 126 A N 1.500 124.345 122.820 0.042 0.000 1.883 126 A HA -0.215 4.106 4.320 0.000 0.000 0.217 126 A C 2.006 179.640 177.584 0.084 0.000 1.186 126 A CA 1.410 53.472 52.037 0.042 0.000 0.624 126 A CB -0.376 18.627 19.000 0.005 0.000 0.822 126 A HN 0.305 nan 8.150 nan 0.000 0.444 127 E N -0.402 119.833 120.200 0.059 0.000 2.051 127 E HA -0.175 4.175 4.350 0.000 0.000 0.192 127 E C 2.133 178.775 176.600 0.069 0.000 0.991 127 E CA 1.284 57.717 56.400 0.056 0.000 0.799 127 E CB -0.097 29.623 29.700 0.033 0.000 0.748 127 E HN 0.555 nan 8.360 nan 0.000 0.449 128 K N -0.171 120.269 120.400 0.067 0.000 2.057 128 K HA -0.195 4.125 4.320 0.000 0.000 0.207 128 K C 2.134 178.779 176.600 0.075 0.000 1.049 128 K CA 1.206 57.524 56.287 0.052 0.000 0.931 128 K CB -0.302 32.218 32.500 0.034 0.000 0.714 128 K HN 0.180 nan 8.250 nan 0.000 0.440 129 Y N 1.982 122.285 120.300 0.006 0.000 2.145 129 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 129 Y C 2.269 178.186 175.900 0.028 0.000 1.145 129 Y CA 1.550 59.659 58.100 0.016 0.000 1.148 129 Y CB -0.015 38.452 38.460 0.011 0.000 0.981 129 Y HN -0.066 nan 8.280 nan 0.000 0.507 130 R N -0.375 120.276 120.500 0.251 0.000 2.105 130 R HA -0.180 4.160 4.340 0.000 0.000 0.239 130 R C 2.443 178.787 176.300 0.074 0.000 1.135 130 R CA 1.096 57.294 56.100 0.164 0.000 0.967 130 R CB -0.560 29.813 30.300 0.122 0.000 0.861 130 R HN 0.442 nan 8.270 nan 0.000 0.442 131 A N 0.920 123.768 122.820 0.047 0.000 1.898 131 A HA -0.140 4.180 4.320 0.000 0.000 0.216 131 A C 2.033 179.613 177.584 -0.007 0.000 1.181 131 A CA 0.915 52.963 52.037 0.018 0.000 0.620 131 A CB -0.431 18.576 19.000 0.012 0.000 0.819 131 A HN 0.172 nan 8.150 nan 0.000 0.442 132 L N -0.689 120.508 121.223 -0.043 0.000 2.042 132 L HA -0.187 4.153 4.340 0.000 0.000 0.210 132 L C 2.636 179.473 176.870 -0.055 0.000 1.076 132 L CA 2.474 57.264 54.840 -0.082 0.000 0.749 132 L CB -0.430 41.518 42.059 -0.184 0.000 0.893 132 L HN 0.589 nan 8.230 nan 0.000 0.432 133 M N -1.736 117.836 119.600 -0.046 0.000 2.132 133 M HA -0.177 4.303 4.480 0.000 0.000 0.263 133 M C 2.166 178.502 176.300 0.061 0.000 1.065 133 M CA 1.902 57.226 55.300 0.041 0.000 1.122 133 M CB -0.129 32.525 32.600 0.090 0.000 1.365 133 M HN 0.261 nan 8.290 nan 0.000 0.411 134 A N 0.630 123.475 122.820 0.042 0.000 1.883 134 A HA -0.215 4.105 4.320 0.000 0.000 0.217 134 A C 2.145 179.737 177.584 0.012 0.000 1.186 134 A CA 2.054 54.112 52.037 0.035 0.000 0.624 134 A CB -0.700 18.317 19.000 0.028 0.000 0.822 134 A HN 0.572 nan 8.150 nan 0.000 0.444 135 K N -0.948 119.448 120.400 -0.007 0.000 2.026 135 K HA -0.090 4.230 4.320 0.000 0.000 0.208 135 K C 2.276 178.831 176.600 -0.074 0.000 1.048 135 K CA 1.592 57.859 56.287 -0.034 0.000 0.929 135 K CB -0.120 32.356 32.500 -0.039 0.000 0.713 135 K HN 0.411 nan 8.250 nan 0.000 0.439 136 R N -0.380 120.067 120.500 -0.089 0.000 2.223 136 R HA 0.129 4.469 4.340 0.000 0.000 0.198 136 R C 2.205 178.378 176.300 -0.211 0.000 0.984 136 R CA 0.522 56.472 56.100 -0.250 0.000 1.018 136 R CB -0.005 30.097 30.300 -0.329 0.000 0.945 136 R HN 0.120 nan 8.270 nan 0.000 0.479 137 A N 2.725 125.575 122.820 0.051 0.000 1.896 137 A HA -0.172 4.149 4.320 0.000 0.000 0.220 137 A C -0.423 177.187 177.584 0.043 0.000 1.206 137 A CA 1.607 53.747 52.037 0.171 0.000 0.647 137 A CB -1.559 17.540 19.000 0.165 0.000 0.828 137 A HN 0.147 nan 8.150 nan 0.000 0.455 138 P HA -0.154 nan 4.420 nan 0.000 0.216 138 P C 1.431 178.672 177.300 -0.099 0.000 1.150 138 P CA 1.085 64.164 63.100 -0.034 0.000 0.843 138 P CB -0.169 31.510 31.700 -0.035 0.000 0.787 139 L N -2.966 118.134 121.223 -0.206 0.000 2.027 139 L HA -0.182 4.158 4.340 0.000 0.000 0.206 139 L C 2.495 179.187 176.870 -0.296 0.000 1.074 139 L CA 1.558 56.235 54.840 -0.272 0.000 0.745 139 L CB -1.296 40.532 42.059 -0.384 0.000 0.898 139 L HN -0.031 nan 8.230 nan 0.000 0.433 140 Y N 0.435 120.549 120.300 -0.311 0.000 2.165 140 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 140 Y C 2.816 178.393 175.900 -0.537 0.000 1.155 140 Y CA 1.090 58.821 58.100 -0.615 0.000 1.164 140 Y CB -0.608 37.062 38.460 -1.316 0.000 0.978 140 Y HN 0.032 nan 8.280 nan 0.000 0.513 141 R N -0.270 120.124 120.500 -0.177 0.000 2.120 141 R HA -0.147 4.193 4.340 0.000 0.000 0.234 141 R C 2.375 178.685 176.300 0.017 0.000 1.123 141 R CA 1.162 57.275 56.100 0.021 0.000 0.975 141 R CB -0.254 30.111 30.300 0.108 0.000 0.866 141 R HN 0.318 nan 8.270 nan 0.000 0.446 142 R N 0.850 121.333 120.500 -0.028 0.000 2.073 142 R HA -0.088 4.252 4.340 0.000 0.000 0.229 142 R C 2.169 178.467 176.300 -0.003 0.000 1.120 142 R CA 1.527 57.619 56.100 -0.014 0.000 0.967 142 R CB 0.047 30.326 30.300 -0.036 0.000 0.862 142 R HN 0.213 nan 8.270 nan 0.000 0.436 143 V N -1.850 118.055 119.914 -0.015 0.000 3.129 143 V HA 0.324 4.444 4.120 0.000 0.000 0.259 143 V C 0.841 176.963 176.094 0.046 0.000 1.116 143 V CA 0.438 62.745 62.300 0.013 0.000 1.127 143 V CB -0.413 31.413 31.823 0.005 0.000 0.742 143 V HN 0.211 nan 8.190 nan 0.000 0.474 144 A N 1.562 124.415 122.820 0.056 0.000 2.440 144 A HA 0.511 4.831 4.320 0.000 0.000 0.251 144 A C 1.230 178.877 177.584 0.105 0.000 1.089 144 A CA 0.523 52.627 52.037 0.112 0.000 0.779 144 A CB 0.347 19.469 19.000 0.203 0.000 1.022 144 A HN 0.724 nan 8.150 nan 0.000 0.492 145 T N -0.265 114.350 114.554 0.101 0.000 3.001 145 T HA 0.399 4.749 4.350 0.000 0.000 0.251 145 T C 0.280 175.029 174.700 0.081 0.000 1.040 145 T CA 0.325 62.472 62.100 0.079 0.000 0.985 145 T CB -0.108 68.799 68.868 0.065 0.000 1.011 145 T HN 0.627 nan 8.240 nan 0.000 0.509 146 M N 1.660 121.323 119.600 0.106 0.000 2.206 146 M HA 0.430 4.910 4.480 0.000 0.000 0.272 146 M C -1.848 174.532 176.300 0.135 0.000 1.012 146 M CA -0.530 54.830 55.300 0.100 0.000 0.986 146 M CB 2.043 34.686 32.600 0.072 0.000 1.740 146 M HN -0.081 nan 8.290 nan 0.000 0.472 147 R N 3.515 124.085 120.500 0.117 0.000 2.255 147 R HA 0.630 4.970 4.340 0.000 0.000 0.326 147 R C -1.259 175.049 176.300 0.014 0.000 0.986 147 R CA -0.643 55.494 56.100 0.062 0.000 0.847 147 R CB 1.851 32.183 30.300 0.054 0.000 1.111 147 R HN 0.478 nan 8.270 nan 0.000 0.452 148 V N 3.028 122.908 119.914 -0.057 0.000 2.378 148 V HA 0.060 4.180 4.120 0.000 0.000 0.288 148 V C -0.097 175.894 176.094 -0.171 0.000 1.016 148 V CA -0.876 61.394 62.300 -0.050 0.000 0.840 148 V CB 1.631 33.484 31.823 0.051 0.000 0.994 148 V HN 0.610 nan 8.190 nan 0.000 0.431 149 D N 3.811 124.097 120.400 -0.190 0.000 2.339 149 D HA 0.070 4.710 4.640 0.000 0.000 0.256 149 D C 1.168 177.371 176.300 -0.161 0.000 1.214 149 D CA 0.204 54.095 54.000 -0.182 0.000 0.877 149 D CB 1.709 42.416 40.800 -0.153 0.000 1.111 149 D HN 0.735 nan 8.370 nan 0.000 0.478 150 T N 0.697 115.171 114.554 -0.132 0.000 3.145 150 T HA 0.083 4.434 4.350 0.000 0.000 0.255 150 T C 1.198 175.852 174.700 -0.075 0.000 1.039 150 T CA -0.354 61.688 62.100 -0.096 0.000 0.928 150 T CB 0.006 68.831 68.868 -0.072 0.000 1.029 150 T HN 0.167 nan 8.240 nan 0.000 0.554 151 N N 2.597 121.250 118.700 -0.078 0.000 2.058 151 N HA -0.013 4.727 4.740 0.000 0.000 0.191 151 N C 1.533 177.010 175.510 -0.054 0.000 1.037 151 N CA 1.139 54.153 53.050 -0.060 0.000 0.848 151 N CB -0.060 38.393 38.487 -0.057 0.000 1.021 151 N HN 0.504 nan 8.380 nan 0.000 0.422 152 R N 0.446 120.910 120.500 -0.059 0.000 2.507 152 R HA 0.248 4.588 4.340 0.000 0.000 0.298 152 R C -0.114 176.156 176.300 -0.050 0.000 0.999 152 R CA -0.100 55.970 56.100 -0.049 0.000 1.082 152 R CB 0.705 30.978 30.300 -0.046 0.000 1.246 152 R HN 0.052 nan 8.270 nan 0.000 0.553 153 R N 1.609 122.075 120.500 -0.057 0.000 2.387 153 R HA 0.161 4.501 4.340 0.000 0.000 0.314 153 R C -0.398 175.880 176.300 -0.036 0.000 0.958 153 R CA -0.779 55.290 56.100 -0.052 0.000 0.846 153 R CB 1.318 31.573 30.300 -0.075 0.000 1.147 153 R HN 0.176 nan 8.270 nan 0.000 0.447 154 N N 2.639 121.324 118.700 -0.024 0.000 2.381 154 N HA 0.132 4.872 4.740 0.000 0.000 0.254 154 N C -2.110 173.394 175.510 -0.010 0.000 1.264 154 N CA -1.152 51.889 53.050 -0.016 0.000 0.942 154 N CB 0.301 38.781 38.487 -0.011 0.000 1.190 154 N HN 0.094 nan 8.380 nan 0.000 0.495 155 P HA -0.146 nan 4.420 nan 0.000 0.215 155 P C 1.410 178.715 177.300 0.009 0.000 1.163 155 P CA 2.065 65.167 63.100 0.002 0.000 0.894 155 P CB -0.282 31.420 31.700 0.004 0.000 0.791 156 G N -0.275 108.530 108.800 0.008 0.000 2.442 156 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 156 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 156 G C 1.638 176.550 174.900 0.019 0.000 1.141 156 G CA 1.038 46.146 45.100 0.013 0.000 0.763 156 G HN 0.367 nan 8.290 nan 0.000 0.554 157 A N -0.059 122.769 122.820 0.014 0.000 1.930 157 A HA 0.163 4.483 4.320 0.000 0.000 0.217 157 A C 2.592 180.201 177.584 0.041 0.000 1.175 157 A CA 1.654 53.703 52.037 0.020 0.000 0.627 157 A CB -0.446 18.553 19.000 -0.002 0.000 0.815 157 A HN 0.248 nan 8.150 nan 0.000 0.443 158 V N -0.402 119.527 119.914 0.025 0.000 2.307 158 V HA -0.212 3.908 4.120 0.000 0.000 0.245 158 V C 2.567 178.709 176.094 0.080 0.000 1.045 158 V CA 1.900 64.226 62.300 0.044 0.000 1.024 158 V CB -0.781 31.050 31.823 0.014 0.000 0.651 158 V HN 0.356 nan 8.190 nan 0.000 0.449 159 V N 0.030 119.975 119.914 0.051 0.000 2.287 159 V HA -0.292 3.829 4.120 0.000 0.000 0.248 159 V C 2.613 178.736 176.094 0.048 0.000 1.053 159 V CA 2.228 64.555 62.300 0.045 0.000 1.027 159 V CB -0.779 31.062 31.823 0.030 0.000 0.646 159 V HN 0.481 nan 8.190 nan 0.000 0.447 160 R N -0.901 119.631 120.500 0.053 0.000 2.075 160 R HA -0.176 4.164 4.340 0.000 0.000 0.232 160 R C 2.341 178.677 176.300 0.060 0.000 1.126 160 R CA 1.722 57.849 56.100 0.046 0.000 0.963 160 R CB -0.534 29.792 30.300 0.042 0.000 0.858 160 R HN 0.663 nan 8.270 nan 0.000 0.435 161 H N 0.817 119.886 119.070 -0.002 0.000 2.387 161 H HA -0.056 4.500 4.556 0.000 0.000 0.299 161 H C 1.809 177.137 175.328 0.001 0.000 1.099 161 H CA 1.768 57.814 56.048 -0.003 0.000 1.315 161 H CB -0.030 29.728 29.762 -0.008 0.000 1.380 161 H HN 0.098 nan 8.280 nan 0.000 0.513 162 I N -0.391 120.184 120.570 0.008 0.000 2.193 162 I HA -0.221 3.949 4.170 0.000 0.000 0.240 162 I C 2.248 178.332 176.117 -0.055 0.000 1.084 162 I CA 0.811 62.087 61.300 -0.039 0.000 1.365 162 I CB -0.221 37.799 38.000 0.033 0.000 1.064 162 I HN 0.247 nan 8.210 nan 0.000 0.410 163 L N 0.570 121.780 121.223 -0.022 0.000 2.051 163 L HA -0.291 4.049 4.340 0.000 0.000 0.214 163 L C 2.828 179.674 176.870 -0.040 0.000 1.076 163 L CA 2.014 56.843 54.840 -0.019 0.000 0.758 163 L CB -0.766 41.290 42.059 -0.004 0.000 0.890 163 L HN 0.416 nan 8.230 nan 0.000 0.433 164 S N -0.007 115.657 115.700 -0.060 0.000 2.399 164 S HA -0.188 4.282 4.470 0.000 0.000 0.231 164 S C 1.863 176.408 174.600 -0.091 0.000 1.022 164 S CA 0.843 59.001 58.200 -0.069 0.000 0.983 164 S CB -0.260 62.896 63.200 -0.074 0.000 0.803 164 S HN 0.412 nan 8.310 nan 0.000 0.480 165 R N 0.301 120.719 120.500 -0.137 0.000 2.426 165 R HA 0.479 4.819 4.340 0.000 0.000 0.263 165 R C -0.012 176.248 176.300 -0.066 0.000 0.961 165 R CA -0.184 55.843 56.100 -0.122 0.000 1.086 165 R CB -0.021 30.161 30.300 -0.197 0.000 1.186 165 R HN 0.396 nan 8.270 nan 0.000 0.537 166 L N 0.000 121.195 121.223 -0.047 0.000 2.949 166 L HA 0.000 4.340 4.340 0.000 0.000 0.249 166 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 166 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502