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 1asj_1_1 DATA FIRST_RESID 20 DATA SEQUENCE AATSRDALPN TEASGPTHSK EIPALTAVET GATNPLVPSD TVQTRHVVQH DATA SEQUENCE RSRSESSIES FFARGACVTI MTVDNPASTT NKDKLFAVWK ITYKDTVQLR DATA SEQUENCE RKLEFFTYSR FDMELTFVVT ANFTETNNGH ALNQVYQIMY VPPGAPVPEK DATA SEQUENCE WDDYTWQTSS NPSIFYTYGT APARISVPYV GISNAYSHFY DGFSKVPLKD DATA SEQUENCE QSAALGDSLY GAASLNDFGI LAVRVVNDHN PTKVTSKIRV YLKPKHIRVW DATA SEQUENCE CPRPPRAVAY YGPGVDYKDG TLTPLSTKDL TTY 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.585 177.584 0.001 0.000 1.274 20 A CA 0.000 52.038 52.037 0.001 0.000 0.836 20 A CB 0.000 19.001 19.000 0.002 0.000 0.831 21 A N 1.747 124.567 122.820 0.000 0.000 2.491 21 A HA 0.533 4.854 4.320 0.000 0.000 0.261 21 A C 0.735 178.318 177.584 -0.001 0.000 1.101 21 A CA 0.990 53.028 52.037 0.000 0.000 0.772 21 A CB -0.574 18.426 19.000 -0.000 0.000 1.043 21 A HN 1.354 nan 8.150 nan 0.000 0.501 22 T N -0.101 114.454 114.554 0.001 0.000 2.943 22 T HA 0.429 4.779 4.350 0.000 0.000 0.284 22 T C 1.390 176.090 174.700 -0.000 0.000 1.015 22 T CA 0.043 62.142 62.100 -0.000 0.000 1.042 22 T CB 1.254 70.124 68.868 0.003 0.000 1.055 22 T HN 1.228 nan 8.240 nan 0.000 0.500 23 S N 1.655 117.354 115.700 -0.001 0.000 2.407 23 S HA -0.279 4.191 4.470 0.000 0.000 0.235 23 S C 1.778 176.380 174.600 0.002 0.000 1.036 23 S CA 1.356 59.555 58.200 -0.001 0.000 1.013 23 S CB -0.801 62.399 63.200 0.001 0.000 0.820 23 S HN 0.963 nan 8.310 nan 0.000 0.476 24 R N 1.035 121.538 120.500 0.005 0.000 2.317 24 R HA 0.247 4.587 4.340 0.000 0.000 0.208 24 R C -0.881 175.425 176.300 0.010 0.000 0.914 24 R CA -0.025 56.079 56.100 0.007 0.000 1.060 24 R CB -0.415 29.889 30.300 0.008 0.000 1.015 24 R HN 0.205 nan 8.270 nan 0.000 0.498 25 D N 2.419 122.824 120.400 0.009 0.000 2.443 25 D HA 0.123 4.763 4.640 0.000 0.000 0.239 25 D C 0.003 176.311 176.300 0.014 0.000 1.136 25 D CA 0.332 54.339 54.000 0.012 0.000 0.879 25 D CB 1.075 41.881 40.800 0.009 0.000 1.195 25 D HN 0.354 nan 8.370 nan 0.000 0.443 26 A N 2.508 125.342 122.820 0.022 0.000 2.498 26 A HA 0.218 4.538 4.320 0.000 0.000 0.239 26 A C 0.584 178.170 177.584 0.003 0.000 1.068 26 A CA -0.327 51.723 52.037 0.021 0.000 0.766 26 A CB 0.007 19.027 19.000 0.034 0.000 1.003 26 A HN 0.569 nan 8.150 nan 0.000 0.497 27 L N 2.575 123.794 121.223 -0.006 0.000 2.474 27 L HA 0.213 4.553 4.340 0.000 0.000 0.259 27 L C -1.689 175.168 176.870 -0.022 0.000 1.232 27 L CA -1.553 53.279 54.840 -0.014 0.000 0.821 27 L CB -0.152 41.897 42.059 -0.017 0.000 1.108 27 L HN 0.484 nan 8.230 nan 0.000 0.495 28 P HA -0.003 nan 4.420 nan 0.000 0.265 28 P C -1.002 176.281 177.300 -0.028 0.000 1.193 28 P CA -0.100 62.992 63.100 -0.015 0.000 0.765 28 P CB 0.142 31.839 31.700 -0.005 0.000 0.823 29 N N 1.102 119.789 118.700 -0.022 0.000 2.454 29 N HA 0.044 4.784 4.740 0.000 0.000 0.254 29 N C 0.035 175.543 175.510 -0.002 0.000 1.228 29 N CA 0.543 53.574 53.050 -0.033 0.000 0.900 29 N CB -0.226 38.274 38.487 0.022 0.000 1.089 29 N HN 0.301 nan 8.380 nan 0.000 0.449 30 T N 2.602 117.138 114.554 -0.031 0.000 2.794 30 T HA 0.125 4.475 4.350 0.000 0.000 0.296 30 T C 0.248 175.014 174.700 0.110 0.000 0.949 30 T CA -0.373 61.733 62.100 0.011 0.000 1.101 30 T CB 0.596 69.453 68.868 -0.019 0.000 0.905 30 T HN 0.193 nan 8.240 nan 0.000 0.516 31 E N 1.882 122.146 120.200 0.107 0.000 2.249 31 E HA 0.466 4.816 4.350 0.000 0.000 0.280 31 E C -0.061 176.592 176.600 0.088 0.000 1.016 31 E CA -0.617 55.863 56.400 0.134 0.000 0.830 31 E CB 1.404 31.137 29.700 0.056 0.000 1.081 31 E HN 0.738 nan 8.360 nan 0.000 0.395 32 A N 2.682 125.556 122.820 0.089 0.000 2.520 32 A HA 0.301 4.621 4.320 0.000 0.000 0.245 32 A C 0.208 177.805 177.584 0.022 0.000 1.072 32 A CA 0.053 52.122 52.037 0.053 0.000 0.761 32 A CB -0.108 18.920 19.000 0.047 0.000 1.004 32 A HN 0.564 nan 8.150 nan 0.000 0.499 33 S N 1.787 117.499 115.700 0.020 0.000 2.541 33 S HA 0.787 5.257 4.470 0.000 0.000 0.280 33 S C 0.134 174.741 174.600 0.013 0.000 1.112 33 S CA -0.149 58.059 58.200 0.013 0.000 0.925 33 S CB 1.523 64.730 63.200 0.012 0.000 1.067 33 S HN 1.422 nan 8.310 nan 0.000 0.479 34 G N 1.134 109.940 108.800 0.011 0.000 2.606 34 G HA2 0.749 4.709 3.960 0.000 0.000 0.262 34 G HA3 0.749 4.709 3.960 0.000 0.000 0.262 34 G C -2.871 172.038 174.900 0.015 0.000 1.394 34 G CA -1.873 43.234 45.100 0.012 0.000 1.044 34 G HN 0.627 nan 8.290 nan 0.000 0.553 35 P HA 0.327 nan 4.420 nan 0.000 0.272 35 P C -0.469 176.852 177.300 0.035 0.000 1.230 35 P CA 0.061 63.177 63.100 0.027 0.000 0.788 35 P CB 1.343 33.060 31.700 0.029 0.000 0.949 36 T N -0.004 114.577 114.554 0.046 0.000 2.933 36 T HA 0.427 4.777 4.350 0.000 0.000 0.305 36 T C -1.839 172.921 174.700 0.100 0.000 1.092 36 T CA -0.529 61.606 62.100 0.059 0.000 1.008 36 T CB 0.574 69.461 68.868 0.031 0.000 1.102 36 T HN 0.588 nan 8.240 nan 0.000 0.469 37 H N 2.374 121.444 119.070 0.001 0.000 2.699 37 H HA 0.583 5.139 4.556 0.000 0.000 0.256 37 H C -0.492 174.837 175.328 0.001 0.000 1.376 37 H CA -0.074 55.974 56.048 0.001 0.000 1.549 37 H CB 0.256 30.018 29.762 0.001 0.000 1.686 37 H HN 0.797 nan 8.280 nan 0.000 0.550 38 S N 1.783 117.516 115.700 0.054 0.000 2.776 38 S HA 0.329 4.799 4.470 0.000 0.000 0.292 38 S C 0.228 174.837 174.600 0.015 0.000 1.187 38 S CA -1.085 57.151 58.200 0.061 0.000 0.834 38 S CB 1.732 64.960 63.200 0.046 0.000 1.199 38 S HN 0.455 nan 8.310 nan 0.000 0.514 39 K N 0.559 120.971 120.400 0.020 0.000 2.487 39 K HA 0.163 4.483 4.320 0.000 0.000 0.192 39 K C -0.279 176.322 176.600 0.001 0.000 1.027 39 K CA 0.353 56.644 56.287 0.006 0.000 1.054 39 K CB -0.049 32.458 32.500 0.012 0.000 0.824 39 K HN 0.549 nan 8.250 nan 0.000 0.510 40 E N 1.812 122.014 120.200 0.003 0.000 2.223 40 E HA 0.079 4.429 4.350 0.000 0.000 0.282 40 E C -0.081 176.516 176.600 -0.005 0.000 1.046 40 E CA -0.105 56.296 56.400 0.001 0.000 0.857 40 E CB 0.558 30.261 29.700 0.004 0.000 1.055 40 E HN 0.249 nan 8.360 nan 0.000 0.409 41 I N 0.518 121.085 120.570 -0.005 0.000 2.886 41 I HA 0.266 4.436 4.170 0.000 0.000 0.311 41 I C -2.053 174.060 176.117 -0.006 0.000 1.287 41 I CA -2.144 59.151 61.300 -0.009 0.000 0.995 41 I CB 0.405 38.399 38.000 -0.010 0.000 1.962 41 I HN 0.212 nan 8.210 nan 0.000 0.586 42 P HA -0.199 nan 4.420 nan 0.000 0.216 42 P C 1.741 179.039 177.300 -0.003 0.000 1.150 42 P CA 1.840 64.939 63.100 -0.002 0.000 0.843 42 P CB 0.294 31.994 31.700 -0.001 0.000 0.787 43 A N -0.543 122.274 122.820 -0.005 0.000 1.969 43 A HA -0.044 4.277 4.320 0.000 0.000 0.218 43 A C 1.399 178.980 177.584 -0.005 0.000 1.169 43 A CA 0.676 52.710 52.037 -0.005 0.000 0.635 43 A CB -1.129 17.867 19.000 -0.007 0.000 0.810 43 A HN 0.154 nan 8.150 nan 0.000 0.445 44 L N 0.024 121.243 121.223 -0.006 0.000 2.331 44 L HA 0.429 4.769 4.340 0.000 0.000 0.278 44 L C 0.512 177.380 176.870 -0.003 0.000 1.106 44 L CA -0.172 54.665 54.840 -0.006 0.000 0.824 44 L CB 1.301 43.356 42.059 -0.007 0.000 1.142 44 L HN 0.302 nan 8.230 nan 0.000 0.443 45 T N 1.666 116.219 114.554 -0.002 0.000 2.626 45 T HA 0.772 5.122 4.350 0.000 0.000 0.299 45 T C -1.887 172.812 174.700 -0.001 0.000 1.181 45 T CA -0.102 61.998 62.100 -0.001 0.000 1.053 45 T CB 1.783 70.651 68.868 -0.000 0.000 1.566 45 T HN 0.602 nan 8.240 nan 0.000 0.486 46 A N 1.597 124.417 122.820 0.001 0.000 2.768 46 A HA 0.535 4.855 4.320 0.000 0.000 0.298 46 A C 0.902 178.487 177.584 0.002 0.000 1.159 46 A CA 0.042 52.079 52.037 0.001 0.000 0.783 46 A CB 0.215 19.216 19.000 0.001 0.000 1.333 46 A HN 1.417 nan 8.150 nan 0.000 0.412 47 V N 0.102 120.017 119.914 0.001 0.000 3.026 47 V HA -0.127 3.993 4.120 0.000 0.000 0.265 47 V C 1.473 177.568 176.094 0.002 0.000 1.121 47 V CA 2.317 64.619 62.300 0.002 0.000 1.142 47 V CB -0.853 30.971 31.823 0.001 0.000 0.730 47 V HN 0.716 nan 8.190 nan 0.000 0.503 48 E N 2.045 122.247 120.200 0.002 0.000 2.153 48 E HA -0.153 4.197 4.350 0.000 0.000 0.194 48 E C 2.402 179.004 176.600 0.004 0.000 0.988 48 E CA 1.935 58.337 56.400 0.003 0.000 0.811 48 E CB -0.739 28.962 29.700 0.002 0.000 0.746 48 E HN 0.938 nan 8.360 nan 0.000 0.466 49 T N -3.140 111.417 114.554 0.005 0.000 2.849 49 T HA -0.075 4.275 4.350 0.000 0.000 0.270 49 T C 1.810 176.515 174.700 0.008 0.000 1.066 49 T CA 1.104 63.208 62.100 0.006 0.000 1.130 49 T CB -0.277 68.595 68.868 0.006 0.000 0.864 49 T HN 0.349 nan 8.240 nan 0.000 0.481 50 G N 0.836 109.640 108.800 0.008 0.000 2.195 50 G HA2 0.059 4.019 3.960 0.000 0.000 0.224 50 G HA3 0.059 4.019 3.960 0.000 0.000 0.224 50 G C 0.204 175.110 174.900 0.010 0.000 0.990 50 G CA -0.100 45.006 45.100 0.009 0.000 0.639 50 G HN 1.210 nan 8.290 nan 0.000 0.514 51 A N 0.000 122.826 122.820 0.009 0.000 2.295 51 A HA 0.818 5.138 4.320 0.000 0.000 0.318 51 A C 0.348 177.937 177.584 0.008 0.000 1.134 51 A CA 0.577 52.619 52.037 0.010 0.000 0.827 51 A CB 0.905 19.910 19.000 0.010 0.000 1.136 51 A HN 0.653 nan 8.150 nan 0.000 0.493 52 T N 2.117 116.676 114.554 0.008 0.000 2.767 52 T HA 0.213 4.563 4.350 0.000 0.000 0.288 52 T C 0.285 174.988 174.700 0.005 0.000 0.963 52 T CA -0.351 61.753 62.100 0.006 0.000 1.019 52 T CB 0.358 69.230 68.868 0.006 0.000 0.923 52 T HN 0.643 nan 8.240 nan 0.000 0.468 53 N N 4.471 123.173 118.700 0.004 0.000 2.414 53 N HA 0.059 4.799 4.740 0.000 0.000 0.268 53 N C -1.976 173.535 175.510 0.003 0.000 1.286 53 N CA -1.549 51.503 53.050 0.003 0.000 0.896 53 N CB 0.627 39.115 38.487 0.002 0.000 1.093 53 N HN 0.268 nan 8.380 nan 0.000 0.480 54 P HA 0.134 nan 4.420 nan 0.000 0.220 54 P C -0.338 176.964 177.300 0.002 0.000 1.778 54 P CA 0.092 63.194 63.100 0.003 0.000 0.912 54 P CB -0.178 31.525 31.700 0.004 0.000 1.861 55 L N 0.381 121.605 121.223 0.002 0.000 2.421 55 L HA 0.492 4.832 4.340 0.000 0.000 0.263 55 L C 0.807 177.677 176.870 0.001 0.000 1.122 55 L CA -0.996 53.844 54.840 0.001 0.000 0.804 55 L CB 1.278 43.338 42.059 0.001 0.000 1.150 55 L HN -0.063 nan 8.230 nan 0.000 0.457 56 V N -1.359 118.556 119.914 0.001 0.000 3.001 56 V HA 0.431 4.551 4.120 0.000 0.000 0.314 56 V C -2.124 173.971 176.094 0.001 0.000 1.099 56 V CA -1.591 60.709 62.300 0.000 0.000 0.989 56 V CB 1.349 33.172 31.823 0.001 0.000 1.040 56 V HN 0.498 nan 8.190 nan 0.000 0.434 57 P HA -0.175 nan 4.420 nan 0.000 0.217 57 P C 1.692 178.994 177.300 0.003 0.000 1.151 57 P CA 2.385 65.486 63.100 0.001 0.000 0.849 57 P CB -0.125 31.574 31.700 -0.001 0.000 0.787 58 S N -1.379 114.325 115.700 0.006 0.000 2.537 58 S HA -0.135 4.336 4.470 0.000 0.000 0.240 58 S C 1.414 176.018 174.600 0.006 0.000 0.981 58 S CA 1.044 59.248 58.200 0.008 0.000 0.948 58 S CB -0.953 62.254 63.200 0.012 0.000 0.759 58 S HN 0.133 nan 8.310 nan 0.000 0.531 59 D N 1.832 122.234 120.400 0.004 0.000 2.249 59 D HA 0.017 4.657 4.640 0.000 0.000 0.205 59 D C 1.838 178.139 176.300 0.001 0.000 0.962 59 D CA 1.733 55.734 54.000 0.003 0.000 0.860 59 D CB 0.002 40.803 40.800 0.002 0.000 0.955 59 D HN 0.759 nan 8.370 nan 0.000 0.505 60 T N -2.627 111.928 114.554 0.001 0.000 3.016 60 T HA 0.281 4.631 4.350 0.000 0.000 0.271 60 T C 0.569 175.270 174.700 0.001 0.000 0.968 60 T CA -0.266 61.834 62.100 -0.000 0.000 0.891 60 T CB 0.141 69.009 68.868 -0.001 0.000 1.149 60 T HN -0.024 nan 8.240 nan 0.000 0.524 61 V N -1.637 118.278 119.914 0.003 0.000 3.158 61 V HA 0.627 4.747 4.120 0.000 0.000 0.311 61 V C -1.266 174.832 176.094 0.006 0.000 1.181 61 V CA -1.458 60.844 62.300 0.004 0.000 1.054 61 V CB 1.891 33.716 31.823 0.003 0.000 1.085 61 V HN 0.169 nan 8.190 nan 0.000 0.446 62 Q N 1.666 121.470 119.800 0.007 0.000 2.286 62 Q HA 0.524 4.864 4.340 0.000 0.000 0.257 62 Q C -0.053 175.953 176.000 0.010 0.000 0.941 62 Q CA -0.059 55.750 55.803 0.010 0.000 0.912 62 Q CB 1.461 30.205 28.738 0.010 0.000 1.192 62 Q HN 1.020 nan 8.270 nan 0.000 0.410 63 T N -0.378 114.184 114.554 0.014 0.000 2.950 63 T HA 0.680 5.030 4.350 0.000 0.000 0.288 63 T C -0.172 174.543 174.700 0.025 0.000 1.035 63 T CA -1.121 60.988 62.100 0.016 0.000 1.028 63 T CB 1.601 70.480 68.868 0.018 0.000 1.109 63 T HN 0.684 nan 8.240 nan 0.000 0.514 64 R N 0.125 120.641 120.500 0.026 0.000 2.700 64 R HA 0.436 4.776 4.340 0.000 0.000 0.253 64 R C -0.181 176.164 176.300 0.076 0.000 1.091 64 R CA -0.994 55.132 56.100 0.044 0.000 1.104 64 R CB 0.620 30.936 30.300 0.027 0.000 1.202 64 R HN 0.855 nan 8.270 nan 0.000 0.532 65 H N 0.745 119.808 119.070 -0.012 0.000 2.690 65 H HA 0.297 4.853 4.556 0.000 0.000 0.314 65 H C -1.189 174.126 175.328 -0.023 0.000 1.069 65 H CA -0.504 55.534 56.048 -0.016 0.000 1.436 65 H CB 1.005 30.759 29.762 -0.012 0.000 1.462 65 H HN 0.251 nan 8.280 nan 0.000 0.511 66 V N 6.371 126.042 119.914 -0.405 0.000 2.588 66 V HA 0.093 4.213 4.120 0.000 0.000 0.304 66 V C -0.154 175.640 176.094 -0.500 0.000 1.042 66 V CA -0.922 61.144 62.300 -0.391 0.000 0.877 66 V CB 1.879 33.587 31.823 -0.191 0.000 0.996 66 V HN 0.536 nan 8.190 nan 0.000 0.425 67 V N 4.266 123.907 119.914 -0.455 0.000 2.356 67 V HA 0.217 4.337 4.120 0.000 0.000 0.258 67 V C 0.294 176.059 176.094 -0.547 0.000 1.065 67 V CA -0.298 61.775 62.300 -0.379 0.000 0.935 67 V CB 1.029 32.716 31.823 -0.227 0.000 1.061 67 V HN 0.933 nan 8.190 nan 0.000 0.484 68 Q N 4.009 123.570 119.800 -0.398 0.000 2.286 68 Q HA 0.126 4.466 4.340 0.000 0.000 0.267 68 Q C 0.616 176.377 176.000 -0.398 0.000 1.028 68 Q CA 0.525 56.108 55.803 -0.367 0.000 0.901 68 Q CB 0.513 29.149 28.738 -0.170 0.000 1.183 68 Q HN 0.671 nan 8.270 nan 0.000 0.392 69 H N 2.980 122.034 119.070 -0.027 0.000 2.557 69 H HA 0.240 4.797 4.556 0.000 0.000 0.281 69 H C -0.021 175.298 175.328 -0.015 0.000 0.990 69 H CA 0.071 56.108 56.048 -0.019 0.000 1.278 69 H CB 0.438 30.188 29.762 -0.019 0.000 1.451 69 H HN 0.459 nan 8.280 nan 0.000 0.516 70 R N 1.811 122.354 120.500 0.071 0.000 2.697 70 R HA 0.088 4.428 4.340 0.000 0.000 0.265 70 R C 0.537 176.851 176.300 0.022 0.000 1.009 70 R CA 0.561 56.683 56.100 0.038 0.000 1.099 70 R CB 0.432 30.739 30.300 0.011 0.000 0.965 70 R HN 0.270 nan 8.270 nan 0.000 0.428 71 S N 0.858 116.568 115.700 0.017 0.000 2.627 71 S HA 0.375 4.845 4.470 0.000 0.000 0.283 71 S C 0.079 174.681 174.600 0.002 0.000 1.127 71 S CA -1.093 57.113 58.200 0.010 0.000 0.863 71 S CB 2.126 65.335 63.200 0.014 0.000 1.121 71 S HN 0.642 nan 8.310 nan 0.000 0.479 72 R N 1.076 121.575 120.500 -0.002 0.000 2.480 72 R HA 0.171 4.511 4.340 0.000 0.000 0.277 72 R C 1.799 178.097 176.300 -0.004 0.000 1.008 72 R CA 0.522 56.617 56.100 -0.008 0.000 1.090 72 R CB -0.159 30.132 30.300 -0.014 0.000 1.234 72 R HN 0.840 nan 8.270 nan 0.000 0.549 73 S N 0.779 116.480 115.700 0.001 0.000 2.374 73 S HA -0.258 4.212 4.470 0.000 0.000 0.227 73 S C 1.738 176.343 174.600 0.007 0.000 1.037 73 S CA 1.298 59.501 58.200 0.004 0.000 1.024 73 S CB -0.069 63.134 63.200 0.005 0.000 0.861 73 S HN 0.420 nan 8.310 nan 0.000 0.456 74 E N 0.978 121.182 120.200 0.007 0.000 2.481 74 E HA 0.026 4.377 4.350 0.000 0.000 0.195 74 E C 0.997 177.613 176.600 0.027 0.000 1.047 74 E CA 0.659 57.066 56.400 0.013 0.000 0.867 74 E CB 0.067 29.771 29.700 0.007 0.000 0.858 74 E HN 0.816 nan 8.360 nan 0.000 0.513 75 S N -0.240 115.467 115.700 0.011 0.000 2.568 75 S HA 0.069 4.539 4.470 0.000 0.000 0.232 75 S C 0.598 175.190 174.600 -0.014 0.000 0.975 75 S CA -0.354 57.844 58.200 -0.003 0.000 0.949 75 S CB 0.192 63.361 63.200 -0.052 0.000 0.829 75 S HN 0.129 nan 8.310 nan 0.000 0.479 76 S N 1.767 117.473 115.700 0.009 0.000 2.566 76 S HA 0.218 4.688 4.470 0.000 0.000 0.280 76 S C 1.417 176.047 174.600 0.051 0.000 1.343 76 S CA -0.763 57.444 58.200 0.011 0.000 1.036 76 S CB 0.022 63.232 63.200 0.017 0.000 0.866 76 S HN 0.141 nan 8.310 nan 0.000 0.526 77 I N 1.335 121.929 120.570 0.041 0.000 2.145 77 I HA -0.189 3.981 4.170 0.000 0.000 0.244 77 I C 2.678 178.966 176.117 0.286 0.000 1.075 77 I CA 2.009 63.399 61.300 0.149 0.000 1.332 77 I CB -1.843 36.163 38.000 0.010 0.000 1.033 77 I HN 0.879 nan 8.210 nan 0.000 0.410 78 E N 1.098 121.389 120.200 0.153 0.000 2.049 78 E HA -0.189 4.161 4.350 0.000 0.000 0.198 78 E C 2.374 179.053 176.600 0.132 0.000 1.007 78 E CA 2.156 58.639 56.400 0.139 0.000 0.809 78 E CB -0.127 29.618 29.700 0.076 0.000 0.749 78 E HN 0.333 nan 8.360 nan 0.000 0.450 79 S N -0.484 115.273 115.700 0.094 0.000 2.382 79 S HA -0.123 4.347 4.470 0.000 0.000 0.228 79 S C 1.601 176.230 174.600 0.049 0.000 1.027 79 S CA 0.980 59.214 58.200 0.057 0.000 0.991 79 S CB -0.511 62.714 63.200 0.042 0.000 0.823 79 S HN 0.407 nan 8.310 nan 0.000 0.469 80 F N 1.270 121.154 119.950 -0.109 0.000 2.161 80 F HA -0.057 4.471 4.527 0.000 0.000 0.300 80 F C 1.277 176.840 175.800 -0.395 0.000 1.089 80 F CA 1.166 59.002 58.000 -0.273 0.000 1.282 80 F CB -0.269 38.501 39.000 -0.384 0.000 1.010 80 F HN 0.156 nan 8.300 nan 0.000 0.485 81 F N -0.136 119.778 119.950 -0.059 0.000 2.727 81 F HA 0.365 4.892 4.527 0.000 0.000 0.302 81 F C 1.724 177.417 175.800 -0.177 0.000 1.097 81 F CA 0.324 58.213 58.000 -0.185 0.000 1.330 81 F CB -0.753 38.179 39.000 -0.114 0.000 1.084 81 F HN -0.056 nan 8.300 nan 0.000 0.578 82 A N 1.427 124.249 122.820 0.004 0.000 3.004 82 A HA 0.305 4.625 4.320 0.000 0.000 0.252 82 A C 0.311 177.856 177.584 -0.066 0.000 1.802 82 A CA 0.171 52.193 52.037 -0.026 0.000 1.424 82 A CB -0.818 18.172 19.000 -0.016 0.000 1.005 82 A HN 0.037 nan 8.150 nan 0.000 0.631 83 R N -0.229 120.224 120.500 -0.078 0.000 2.566 83 R HA 0.374 4.714 4.340 0.000 0.000 0.271 83 R C -0.069 176.183 176.300 -0.079 0.000 1.071 83 R CA -0.334 55.712 56.100 -0.091 0.000 0.915 83 R CB 1.434 31.664 30.300 -0.117 0.000 1.228 83 R HN 0.402 nan 8.270 nan 0.000 0.449 84 G N 0.805 109.562 108.800 -0.073 0.000 2.364 84 G HA2 0.476 4.436 3.960 0.000 0.000 0.267 84 G HA3 0.476 4.436 3.960 0.000 0.000 0.267 84 G C -0.503 174.423 174.900 0.044 0.000 1.233 84 G CA -0.136 44.946 45.100 -0.029 0.000 0.885 84 G HN 0.570 nan 8.290 nan 0.000 0.490 85 A N 2.270 125.120 122.820 0.050 0.000 2.318 85 A HA 0.508 4.828 4.320 0.000 0.000 0.324 85 A C 0.258 177.838 177.584 -0.007 0.000 1.170 85 A CA -0.570 51.496 52.037 0.048 0.000 0.810 85 A CB 0.925 19.907 19.000 -0.031 0.000 1.198 85 A HN 1.066 nan 8.150 nan 0.000 0.484 86 C N 3.256 122.508 119.300 -0.080 0.000 2.633 86 C HA 0.349 4.809 4.460 0.000 0.000 0.415 86 C C 1.612 176.403 174.990 -0.332 0.000 1.393 86 C CA 0.589 59.295 59.018 -0.520 0.000 1.700 86 C CB -1.046 26.424 27.740 -0.450 0.000 2.541 86 C HN 1.143 nan 8.230 nan 0.000 0.603 87 V N 3.145 122.817 119.914 -0.403 0.000 3.612 87 V HA 0.406 4.526 4.120 0.000 0.000 0.268 87 V C 0.611 176.490 176.094 -0.358 0.000 1.365 87 V CA 0.699 62.853 62.300 -0.243 0.000 1.044 87 V CB -0.372 31.396 31.823 -0.091 0.000 0.820 87 V HN 0.897 nan 8.190 nan 0.000 0.444 88 T N 0.190 114.389 114.554 -0.591 0.000 2.830 88 T HA 0.637 4.987 4.350 0.000 0.000 0.322 88 T C -2.011 172.360 174.700 -0.548 0.000 1.501 88 T CA -0.352 61.347 62.100 -0.668 0.000 1.036 88 T CB 1.856 69.886 68.868 -1.396 0.000 1.379 88 T HN 0.225 nan 8.240 nan 0.000 0.493 89 I N 3.870 124.206 120.570 -0.390 0.000 2.411 89 I HA 0.409 4.579 4.170 0.000 0.000 0.284 89 I C -0.091 175.905 176.117 -0.202 0.000 1.012 89 I CA -0.662 60.482 61.300 -0.261 0.000 1.119 89 I CB 1.668 39.568 38.000 -0.167 0.000 1.261 89 I HN 0.480 nan 8.210 nan 0.000 0.448 90 M N 5.116 124.616 119.600 -0.166 0.000 2.188 90 M HA 0.376 4.856 4.480 0.000 0.000 0.357 90 M C -0.338 175.954 176.300 -0.014 0.000 1.204 90 M CA -0.186 55.074 55.300 -0.067 0.000 1.095 90 M CB 1.548 34.139 32.600 -0.014 0.000 1.604 90 M HN 0.427 nan 8.290 nan 0.000 0.464 91 T N 3.347 117.907 114.554 0.009 0.000 2.771 91 T HA 0.626 4.976 4.350 0.000 0.000 0.281 91 T C -0.230 174.498 174.700 0.046 0.000 0.982 91 T CA -0.735 61.377 62.100 0.021 0.000 0.978 91 T CB 1.157 70.027 68.868 0.004 0.000 0.930 91 T HN 0.584 nan 8.240 nan 0.000 0.447 92 V N 0.430 120.383 119.914 0.066 0.000 3.141 92 V HA 1.004 5.124 4.120 0.000 0.000 0.312 92 V C -1.327 174.777 176.094 0.017 0.000 1.157 92 V CA -1.246 61.093 62.300 0.065 0.000 1.041 92 V CB 2.342 34.239 31.823 0.123 0.000 1.071 92 V HN 0.890 nan 8.190 nan 0.000 0.441 93 D N 0.297 120.673 120.400 -0.040 0.000 2.664 93 D HA 0.514 5.154 4.640 0.000 0.000 0.292 93 D C -1.346 174.828 176.300 -0.209 0.000 1.214 93 D CA -0.559 53.383 54.000 -0.097 0.000 0.932 93 D CB 1.629 42.384 40.800 -0.075 0.000 1.420 93 D HN 0.692 nan 8.370 nan 0.000 0.471 94 N N -0.179 118.381 118.700 -0.233 0.000 2.581 94 N HA 0.457 5.197 4.740 0.000 0.000 0.279 94 N C -3.035 172.343 175.510 -0.221 0.000 1.124 94 N CA -1.293 51.542 53.050 -0.359 0.000 0.833 94 N CB 2.069 40.325 38.487 -0.386 0.000 1.338 94 N HN 0.136 nan 8.380 nan 0.000 0.533 95 P HA 0.418 nan 4.420 nan 0.000 0.289 95 P C -0.846 176.490 177.300 0.061 0.000 1.300 95 P CA -0.646 62.442 63.100 -0.021 0.000 0.828 95 P CB 0.546 32.258 31.700 0.019 0.000 1.235 96 A N 0.292 123.146 122.820 0.057 0.000 2.483 96 A HA 0.225 4.545 4.320 0.000 0.000 0.238 96 A C 1.517 179.126 177.584 0.041 0.000 1.070 96 A CA 0.491 52.560 52.037 0.053 0.000 0.770 96 A CB -0.694 18.319 19.000 0.021 0.000 1.008 96 A HN 0.553 nan 8.150 nan 0.000 0.497 97 S N 0.849 116.528 115.700 -0.036 0.000 2.442 97 S HA -0.167 4.303 4.470 0.000 0.000 0.236 97 S C 1.498 176.000 174.600 -0.163 0.000 1.007 97 S CA 1.583 59.620 58.200 -0.271 0.000 0.965 97 S CB -0.970 62.086 63.200 -0.241 0.000 0.773 97 S HN 1.178 nan 8.310 nan 0.000 0.504 98 T N 0.526 115.038 114.554 -0.069 0.000 3.085 98 T HA 0.018 4.368 4.350 0.000 0.000 0.263 98 T C 1.037 175.722 174.700 -0.026 0.000 1.127 98 T CA 0.658 62.733 62.100 -0.041 0.000 1.103 98 T CB -1.298 67.557 68.868 -0.021 0.000 0.921 98 T HN 0.631 nan 8.240 nan 0.000 0.510 99 T N 1.893 116.437 114.554 -0.016 0.000 2.946 99 T HA 0.105 4.455 4.350 0.000 0.000 0.311 99 T C 1.129 175.832 174.700 0.005 0.000 1.063 99 T CA 0.011 62.113 62.100 0.003 0.000 1.139 99 T CB 0.555 69.435 68.868 0.020 0.000 0.994 99 T HN 0.466 nan 8.240 nan 0.000 0.547 100 N N 1.541 120.248 118.700 0.011 0.000 2.216 100 N HA -0.072 4.668 4.740 0.000 0.000 0.183 100 N C 0.531 176.058 175.510 0.027 0.000 1.017 100 N CA 0.668 53.728 53.050 0.016 0.000 0.861 100 N CB -0.173 38.322 38.487 0.014 0.000 0.986 100 N HN 0.726 nan 8.380 nan 0.000 0.428 101 K N 1.160 121.577 120.400 0.028 0.000 2.270 101 K HA 0.040 4.360 4.320 0.000 0.000 0.276 101 K C -0.630 176.003 176.600 0.055 0.000 1.023 101 K CA -0.530 55.779 56.287 0.036 0.000 0.955 101 K CB 0.501 33.016 32.500 0.024 0.000 0.975 101 K HN 0.155 nan 8.250 nan 0.000 0.471 102 D N 2.740 123.184 120.400 0.074 0.000 2.378 102 D HA -0.067 4.573 4.640 0.000 0.000 0.238 102 D C -0.024 176.330 176.300 0.089 0.000 1.180 102 D CA 0.463 54.533 54.000 0.117 0.000 0.895 102 D CB 0.668 41.560 40.800 0.154 0.000 1.192 102 D HN 0.367 nan 8.370 nan 0.000 0.438 103 K N 1.619 122.080 120.400 0.102 0.000 2.378 103 K HA 0.051 4.371 4.320 0.000 0.000 0.288 103 K C -0.365 176.260 176.600 0.042 0.000 1.057 103 K CA -0.607 55.640 56.287 -0.066 0.000 0.971 103 K CB 0.255 32.476 32.500 -0.465 0.000 0.975 103 K HN 0.187 nan 8.250 nan 0.000 0.475 104 L N 7.663 128.880 121.223 -0.010 0.000 2.456 104 L HA 0.200 4.540 4.340 0.000 0.000 0.277 104 L C -0.917 176.013 176.870 0.099 0.000 1.124 104 L CA 0.279 55.124 54.840 0.008 0.000 0.880 104 L CB -0.426 41.616 42.059 -0.029 0.000 1.192 104 L HN 0.499 nan 8.230 nan 0.000 0.463 105 F N 3.950 123.967 119.950 0.112 0.000 2.483 105 F HA 0.920 5.447 4.527 0.000 0.000 0.329 105 F C -0.125 175.783 175.800 0.179 0.000 1.064 105 F CA -0.909 57.191 58.000 0.168 0.000 0.986 105 F CB 0.843 40.027 39.000 0.306 0.000 1.218 105 F HN 0.588 nan 8.300 nan 0.000 0.484 106 A N 2.058 125.088 122.820 0.350 0.000 2.337 106 A HA 0.778 5.098 4.320 0.000 0.000 0.329 106 A C -1.409 176.361 177.584 0.310 0.000 1.146 106 A CA -0.804 51.355 52.037 0.203 0.000 0.800 106 A CB 1.397 20.502 19.000 0.174 0.000 1.220 106 A HN 0.796 nan 8.150 nan 0.000 0.472 107 V N 1.992 122.031 119.914 0.207 0.000 2.482 107 V HA 0.416 4.536 4.120 0.000 0.000 0.295 107 V C -1.318 174.929 176.094 0.255 0.000 1.026 107 V CA -0.244 62.200 62.300 0.240 0.000 0.856 107 V CB 1.327 33.261 31.823 0.186 0.000 1.001 107 V HN 0.921 nan 8.190 nan 0.000 0.424 108 W N 5.742 127.090 121.300 0.079 0.000 2.538 108 W HA 0.522 5.182 4.660 0.000 0.000 0.322 108 W C -0.106 176.445 176.519 0.053 0.000 1.028 108 W CA -1.214 56.161 57.345 0.051 0.000 1.228 108 W CB 1.386 30.876 29.460 0.051 0.000 1.356 108 W HN 0.419 nan 8.180 nan 0.000 0.452 109 K N 6.744 126.804 120.400 -0.568 0.000 2.363 109 K HA 0.181 4.501 4.320 0.000 0.000 0.289 109 K C 0.110 175.964 176.600 -1.245 0.000 1.063 109 K CA -0.245 55.658 56.287 -0.640 0.000 0.967 109 K CB 0.269 32.549 32.500 -0.368 0.000 0.987 109 K HN 0.519 nan 8.250 nan 0.000 0.473 110 I N 2.899 122.850 120.570 -1.031 0.000 2.752 110 I HA -0.067 4.103 4.170 0.000 0.000 0.289 110 I C 0.771 176.541 176.117 -0.579 0.000 1.197 110 I CA 0.934 61.534 61.300 -1.166 0.000 1.432 110 I CB 0.567 38.287 38.000 -0.466 0.000 1.359 110 I HN 0.583 nan 8.210 nan 0.000 0.571 111 T N 4.588 118.876 114.554 -0.444 0.000 2.907 111 T HA 0.286 4.636 4.350 0.000 0.000 0.344 111 T C -0.165 174.563 174.700 0.046 0.000 1.675 111 T CA -0.617 61.370 62.100 -0.187 0.000 1.076 111 T CB 0.687 69.430 68.868 -0.209 0.000 1.483 111 T HN 0.444 nan 8.240 nan 0.000 0.487 112 Y N 1.383 121.681 120.300 -0.003 0.000 2.458 112 Y HA 0.555 5.105 4.550 0.000 0.000 0.256 112 Y C 1.339 177.201 175.900 -0.062 0.000 1.159 112 Y CA -0.276 57.813 58.100 -0.018 0.000 1.261 112 Y CB -0.129 38.283 38.460 -0.080 0.000 1.119 112 Y HN 0.443 nan 8.280 nan 0.000 0.524 113 K N 0.393 120.698 120.400 -0.158 0.000 2.387 113 K HA 0.046 4.366 4.320 0.000 0.000 0.198 113 K C 0.071 176.616 176.600 -0.092 0.000 1.022 113 K CA 0.262 56.450 56.287 -0.166 0.000 1.128 113 K CB 0.230 32.548 32.500 -0.303 0.000 0.853 113 K HN 0.241 nan 8.250 nan 0.000 0.523 114 D N 1.109 121.516 120.400 0.012 0.000 2.323 114 D HA -0.053 4.587 4.640 0.000 0.000 0.209 114 D C 0.988 177.285 176.300 -0.005 0.000 0.973 114 D CA 0.873 54.892 54.000 0.032 0.000 0.874 114 D CB 0.373 41.252 40.800 0.130 0.000 0.930 114 D HN 0.262 nan 8.370 nan 0.000 0.521 115 T N -2.558 111.986 114.554 -0.017 0.000 2.927 115 T HA 0.447 4.797 4.350 0.000 0.000 0.286 115 T C 1.312 175.992 174.700 -0.033 0.000 1.040 115 T CA -0.498 61.587 62.100 -0.025 0.000 1.010 115 T CB 1.892 70.734 68.868 -0.043 0.000 1.177 115 T HN -0.145 nan 8.240 nan 0.000 0.546 116 V N -1.470 118.453 119.914 0.015 0.000 3.085 116 V HA 0.120 4.240 4.120 0.000 0.000 0.245 116 V C 2.240 178.398 176.094 0.106 0.000 1.114 116 V CA 0.427 62.765 62.300 0.064 0.000 1.108 116 V CB -1.133 30.825 31.823 0.225 0.000 0.798 116 V HN 0.827 nan 8.190 nan 0.000 0.471 117 Q N 0.439 120.282 119.800 0.072 0.000 2.020 117 Q HA -0.060 4.280 4.340 0.000 0.000 0.198 117 Q C 2.254 178.286 176.000 0.052 0.000 0.974 117 Q CA 1.941 57.786 55.803 0.071 0.000 0.829 117 Q CB -0.327 28.430 28.738 0.032 0.000 0.894 117 Q HN 0.578 nan 8.270 nan 0.000 0.433 118 L N 1.239 122.469 121.223 0.011 0.000 2.046 118 L HA -0.160 4.180 4.340 0.000 0.000 0.208 118 L C 2.393 179.252 176.870 -0.019 0.000 1.077 118 L CA 1.697 56.529 54.840 -0.014 0.000 0.747 118 L CB -0.486 41.539 42.059 -0.056 0.000 0.896 118 L HN 0.072 nan 8.230 nan 0.000 0.432 119 R N -0.456 120.041 120.500 -0.006 0.000 2.112 119 R HA -0.254 4.086 4.340 0.000 0.000 0.242 119 R C 2.596 178.966 176.300 0.117 0.000 1.137 119 R CA 2.142 58.242 56.100 0.001 0.000 0.944 119 R CB -0.384 29.865 30.300 -0.085 0.000 0.857 119 R HN 0.377 nan 8.270 nan 0.000 0.435 120 R N 0.489 121.135 120.500 0.242 0.000 2.096 120 R HA -0.141 4.199 4.340 0.000 0.000 0.235 120 R C 2.076 178.589 176.300 0.355 0.000 1.127 120 R CA 1.884 58.182 56.100 0.330 0.000 0.968 120 R CB 0.016 30.498 30.300 0.305 0.000 0.861 120 R HN 0.236 nan 8.270 nan 0.000 0.440 121 K N 0.131 120.755 120.400 0.373 0.000 2.025 121 K HA -0.102 4.218 4.320 0.000 0.000 0.207 121 K C 2.120 179.191 176.600 0.785 0.000 1.049 121 K CA 1.264 57.891 56.287 0.567 0.000 0.933 121 K CB -0.108 32.487 32.500 0.160 0.000 0.714 121 K HN 0.181 nan 8.250 nan 0.000 0.438 122 L N 1.076 122.609 121.223 0.516 0.000 2.083 122 L HA -0.164 4.176 4.340 0.000 0.000 0.209 122 L C 1.741 178.940 176.870 0.547 0.000 1.083 122 L CA 1.225 56.317 54.840 0.420 0.000 0.752 122 L CB -0.240 41.557 42.059 -0.436 0.000 0.899 122 L HN 0.209 nan 8.230 nan 0.000 0.433 123 E N -0.616 119.824 120.200 0.400 0.000 2.511 123 E HA -0.106 4.244 4.350 0.000 0.000 0.196 123 E C 1.609 178.425 176.600 0.361 0.000 1.066 123 E CA 0.152 56.864 56.400 0.521 0.000 0.871 123 E CB 0.033 30.020 29.700 0.479 0.000 0.863 123 E HN 0.383 nan 8.360 nan 0.000 0.520 124 F N 0.016 120.047 119.950 0.135 0.000 2.546 124 F HA -0.051 4.476 4.527 0.000 0.000 0.298 124 F C 0.406 175.777 175.800 -0.714 0.000 1.120 124 F CA 0.853 58.652 58.000 -0.335 0.000 1.456 124 F CB 0.199 38.839 39.000 -0.599 0.000 1.088 124 F HN -0.103 nan 8.300 nan 0.000 0.572 125 F N -2.122 118.143 119.950 0.526 0.000 2.577 125 F HA 0.299 4.826 4.527 0.000 0.000 0.318 125 F C 1.204 177.222 175.800 0.363 0.000 1.065 125 F CA -0.987 57.247 58.000 0.390 0.000 0.929 125 F CB 0.892 40.122 39.000 0.383 0.000 1.237 125 F HN -0.476 nan 8.300 nan 0.000 0.468 126 T N -0.543 114.190 114.554 0.298 0.000 2.894 126 T HA 0.007 4.358 4.350 0.000 0.000 0.258 126 T C -0.505 173.985 174.700 -0.349 0.000 1.043 126 T CA 1.322 63.408 62.100 -0.022 0.000 1.141 126 T CB -0.172 68.443 68.868 -0.422 0.000 0.873 126 T HN 0.304 nan 8.240 nan 0.000 0.449 127 Y N 0.840 121.218 120.300 0.130 0.000 2.536 127 Y HA 0.618 5.168 4.550 0.000 0.000 0.347 127 Y C 0.076 176.078 175.900 0.170 0.000 1.000 127 Y CA -1.644 56.483 58.100 0.045 0.000 1.051 127 Y CB 1.850 40.371 38.460 0.100 0.000 1.259 127 Y HN 0.022 nan 8.280 nan 0.000 0.468 128 S N 1.353 117.293 115.700 0.399 0.000 2.579 128 S HA 0.808 5.279 4.470 0.000 0.000 0.272 128 S C -1.362 173.487 174.600 0.415 0.000 1.141 128 S CA -1.239 57.269 58.200 0.513 0.000 0.843 128 S CB 2.479 66.058 63.200 0.633 0.000 1.122 128 S HN 0.695 nan 8.310 nan 0.000 0.468 129 R N 0.777 121.464 120.500 0.312 0.000 2.561 129 R HA 0.794 5.134 4.340 0.000 0.000 0.297 129 R C -1.561 174.834 176.300 0.158 0.000 0.969 129 R CA -0.608 55.453 56.100 -0.064 0.000 0.879 129 R CB 1.493 31.682 30.300 -0.185 0.000 1.178 129 R HN 0.761 nan 8.270 nan 0.000 0.445 130 F N -1.405 118.714 119.950 0.281 0.000 2.741 130 F HA 0.420 4.947 4.527 0.000 0.000 0.311 130 F C -1.341 174.625 175.800 0.277 0.000 1.149 130 F CA -1.469 56.661 58.000 0.216 0.000 0.930 130 F CB 0.979 40.045 39.000 0.111 0.000 1.312 130 F HN 0.167 nan 8.300 nan 0.000 0.450 131 D N 2.368 123.044 120.400 0.460 0.000 2.210 131 D HA 0.296 4.936 4.640 0.000 0.000 0.249 131 D C -0.693 175.825 176.300 0.363 0.000 1.078 131 D CA 0.008 54.215 54.000 0.344 0.000 0.875 131 D CB 1.886 42.875 40.800 0.316 0.000 1.175 131 D HN 0.693 nan 8.370 nan 0.000 0.440 132 M N 1.904 121.677 119.600 0.289 0.000 2.129 132 M HA 0.164 4.644 4.480 0.000 0.000 0.348 132 M C -0.428 175.916 176.300 0.072 0.000 1.116 132 M CA -0.486 54.941 55.300 0.210 0.000 1.022 132 M CB 1.098 33.822 32.600 0.206 0.000 1.599 132 M HN 0.248 nan 8.290 nan 0.000 0.449 133 E N 6.030 126.236 120.200 0.010 0.000 2.109 133 E HA 0.407 4.757 4.350 0.000 0.000 0.278 133 E C -1.730 174.827 176.600 -0.072 0.000 0.954 133 E CA -0.435 55.951 56.400 -0.023 0.000 0.779 133 E CB 1.033 30.706 29.700 -0.045 0.000 1.093 133 E HN 0.731 nan 8.360 nan 0.000 0.401 134 L N 4.067 125.237 121.223 -0.088 0.000 2.296 134 L HA 0.422 4.762 4.340 0.000 0.000 0.286 134 L C -0.335 176.327 176.870 -0.346 0.000 1.023 134 L CA -0.591 54.092 54.840 -0.262 0.000 0.812 134 L CB 1.924 43.814 42.059 -0.282 0.000 1.223 134 L HN 0.522 nan 8.230 nan 0.000 0.421 135 T N 2.345 116.638 114.554 -0.435 0.000 2.829 135 T HA 0.604 4.955 4.350 0.000 0.000 0.280 135 T C -0.725 173.711 174.700 -0.440 0.000 0.999 135 T CA -0.366 61.561 62.100 -0.289 0.000 0.983 135 T CB 1.193 69.985 68.868 -0.126 0.000 0.968 135 T HN 0.098 nan 8.240 nan 0.000 0.446 136 F N 1.558 121.482 119.950 -0.043 0.000 2.403 136 F HA 0.509 5.036 4.527 0.000 0.000 0.355 136 F C -0.099 175.569 175.800 -0.220 0.000 1.119 136 F CA -1.093 56.837 58.000 -0.118 0.000 1.007 136 F CB 1.247 40.121 39.000 -0.210 0.000 1.194 136 F HN 0.190 nan 8.300 nan 0.000 0.443 137 V N 4.690 124.628 119.914 0.040 0.000 2.407 137 V HA 0.477 4.597 4.120 0.000 0.000 0.278 137 V C -0.259 175.749 176.094 -0.142 0.000 1.037 137 V CA -0.723 61.532 62.300 -0.073 0.000 0.900 137 V CB 1.510 33.349 31.823 0.027 0.000 0.983 137 V HN 0.481 nan 8.190 nan 0.000 0.459 138 V N 4.542 124.292 119.914 -0.273 0.000 2.409 138 V HA 0.651 4.771 4.120 0.000 0.000 0.291 138 V C 0.169 176.219 176.094 -0.072 0.000 1.020 138 V CA -0.424 61.721 62.300 -0.260 0.000 0.848 138 V CB 1.911 33.422 31.823 -0.521 0.000 0.990 138 V HN 1.004 nan 8.190 nan 0.000 0.430 139 T N 1.671 116.249 114.554 0.040 0.000 2.876 139 T HA 0.916 5.266 4.350 0.000 0.000 0.289 139 T C -0.431 174.399 174.700 0.216 0.000 1.014 139 T CA -0.580 61.628 62.100 0.180 0.000 0.986 139 T CB 2.172 71.085 68.868 0.076 0.000 1.021 139 T HN 1.056 nan 8.240 nan 0.000 0.458 140 A N 2.743 125.701 122.820 0.230 0.000 2.413 140 A HA 0.919 5.239 4.320 0.000 0.000 0.307 140 A C -0.631 176.876 177.584 -0.130 0.000 1.087 140 A CA -1.000 51.012 52.037 -0.042 0.000 0.750 140 A CB 1.336 20.136 19.000 -0.333 0.000 1.296 140 A HN 1.141 nan 8.150 nan 0.000 0.423 141 N N -0.273 118.310 118.700 -0.196 0.000 2.610 141 N HA 0.510 5.250 4.740 0.000 0.000 0.264 141 N C -1.666 173.676 175.510 -0.280 0.000 1.348 141 N CA -0.507 52.408 53.050 -0.226 0.000 0.819 141 N CB 0.911 39.365 38.487 -0.055 0.000 1.521 141 N HN 0.265 nan 8.380 nan 0.000 0.497 142 F N 0.341 120.277 119.950 -0.022 0.000 2.399 142 F HA 0.303 4.830 4.527 0.000 0.000 0.342 142 F C 1.951 177.736 175.800 -0.024 0.000 1.106 142 F CA -0.138 57.843 58.000 -0.031 0.000 1.196 142 F CB 1.382 40.358 39.000 -0.039 0.000 1.163 142 F HN 0.640 nan 8.300 nan 0.000 0.547 143 T N -2.211 112.456 114.554 0.188 0.000 3.018 143 T HA 0.083 4.433 4.350 0.000 0.000 0.246 143 T C 0.288 175.028 174.700 0.067 0.000 1.026 143 T CA -0.226 61.930 62.100 0.093 0.000 1.081 143 T CB -0.192 68.707 68.868 0.053 0.000 0.970 143 T HN 0.561 nan 8.240 nan 0.000 0.475 144 E N 2.257 122.494 120.200 0.061 0.000 2.231 144 E HA 0.298 4.648 4.350 0.000 0.000 0.277 144 E C -0.974 175.616 176.600 -0.017 0.000 0.999 144 E CA -0.715 55.694 56.400 0.015 0.000 0.827 144 E CB 0.852 30.554 29.700 0.002 0.000 1.101 144 E HN 0.013 nan 8.360 nan 0.000 0.393 145 T N 2.632 117.170 114.554 -0.027 0.000 4.647 145 T HA 0.029 4.379 4.350 0.000 0.000 0.224 145 T C 0.212 174.865 174.700 -0.078 0.000 0.928 145 T CA -0.228 61.841 62.100 -0.051 0.000 0.969 145 T CB -0.796 68.052 68.868 -0.034 0.000 1.425 145 T HN 0.337 nan 8.240 nan 0.000 1.045 146 N N 1.725 120.353 118.700 -0.120 0.000 2.531 146 N HA 0.229 4.969 4.740 0.000 0.000 0.301 146 N C 0.394 175.778 175.510 -0.209 0.000 1.310 146 N CA -0.547 52.412 53.050 -0.151 0.000 0.949 146 N CB 0.811 39.192 38.487 -0.176 0.000 1.111 146 N HN 0.343 nan 8.380 nan 0.000 0.565 147 N N -1.003 117.547 118.700 -0.250 0.000 2.381 147 N HA 0.148 4.888 4.740 0.000 0.000 0.257 147 N C -0.289 174.971 175.510 -0.418 0.000 1.409 147 N CA -0.264 52.609 53.050 -0.296 0.000 0.836 147 N CB 0.550 38.931 38.487 -0.176 0.000 1.384 147 N HN 0.487 nan 8.380 nan 0.000 0.490 148 G N -0.664 107.857 108.800 -0.466 0.000 2.531 148 G HA2 0.443 4.403 3.960 0.000 0.000 0.281 148 G HA3 0.443 4.403 3.960 0.000 0.000 0.281 148 G C -0.623 173.842 174.900 -0.724 0.000 1.382 148 G CA -0.061 44.774 45.100 -0.441 0.000 1.045 148 G HN 0.292 nan 8.290 nan 0.000 0.533 149 H N -1.747 117.263 119.070 -0.100 0.000 3.008 149 H HA 0.654 5.210 4.556 0.000 0.000 0.354 149 H C -0.625 174.799 175.328 0.160 0.000 1.252 149 H CA -0.230 55.850 56.048 0.053 0.000 1.117 149 H CB 1.995 31.784 29.762 0.044 0.000 1.857 149 H HN 0.798 nan 8.280 nan 0.000 0.547 150 A N 1.626 124.681 122.820 0.391 0.000 2.539 150 A HA 0.601 4.921 4.320 0.000 0.000 0.296 150 A C -1.028 176.630 177.584 0.125 0.000 1.073 150 A CA -0.666 51.483 52.037 0.187 0.000 0.700 150 A CB 1.458 20.523 19.000 0.108 0.000 1.296 150 A HN 0.467 nan 8.150 nan 0.000 0.405 151 L N 0.608 121.855 121.223 0.040 0.000 2.431 151 L HA 0.356 4.696 4.340 0.000 0.000 0.260 151 L C 0.693 177.551 176.870 -0.020 0.000 1.098 151 L CA -0.975 53.873 54.840 0.013 0.000 0.800 151 L CB 0.569 42.627 42.059 -0.001 0.000 1.210 151 L HN 0.843 nan 8.230 nan 0.000 0.465 152 N N 0.957 119.660 118.700 0.004 0.000 2.359 152 N HA -0.040 4.700 4.740 0.000 0.000 0.261 152 N C -0.861 174.644 175.510 -0.008 0.000 1.267 152 N CA 0.462 53.527 53.050 0.024 0.000 0.864 152 N CB 0.363 38.895 38.487 0.074 0.000 1.063 152 N HN 0.415 nan 8.380 nan 0.000 0.474 153 Q N 0.917 120.704 119.800 -0.021 0.000 2.230 153 Q HA 0.495 4.835 4.340 0.000 0.000 0.248 153 Q C -0.816 175.190 176.000 0.009 0.000 0.915 153 Q CA -0.790 54.952 55.803 -0.102 0.000 0.900 153 Q CB 1.659 30.209 28.738 -0.314 0.000 1.229 153 Q HN 0.284 nan 8.270 nan 0.000 0.439 154 V N 2.709 122.566 119.914 -0.096 0.000 2.417 154 V HA 0.325 4.445 4.120 0.000 0.000 0.291 154 V C -1.174 174.897 176.094 -0.037 0.000 1.024 154 V CA -0.704 61.631 62.300 0.057 0.000 0.861 154 V CB 0.584 32.459 31.823 0.087 0.000 0.985 154 V HN 0.596 nan 8.190 nan 0.000 0.436 155 Y N 2.631 123.025 120.300 0.156 0.000 2.387 155 Y HA 0.561 5.111 4.550 0.000 0.000 0.330 155 Y C 0.348 176.260 175.900 0.020 0.000 1.133 155 Y CA -0.644 57.520 58.100 0.106 0.000 1.152 155 Y CB 1.308 39.869 38.460 0.169 0.000 1.215 155 Y HN 0.544 nan 8.280 nan 0.000 0.466 156 Q N 3.310 123.118 119.800 0.013 0.000 2.341 156 Q HA 0.521 4.861 4.340 0.000 0.000 0.268 156 Q C -1.574 174.394 176.000 -0.054 0.000 1.013 156 Q CA -0.428 55.213 55.803 -0.271 0.000 0.798 156 Q CB 0.800 29.303 28.738 -0.391 0.000 1.253 156 Q HN 0.752 nan 8.270 nan 0.000 0.457 157 I N 5.027 125.514 120.570 -0.138 0.000 2.307 157 I HA 0.266 4.436 4.170 0.000 0.000 0.287 157 I C -0.160 175.933 176.117 -0.040 0.000 1.054 157 I CA -0.273 60.976 61.300 -0.084 0.000 1.218 157 I CB 0.933 38.720 38.000 -0.356 0.000 1.398 157 I HN 0.566 nan 8.210 nan 0.000 0.475 158 M N 6.662 126.317 119.600 0.091 0.000 2.157 158 M HA 0.313 4.793 4.480 0.000 0.000 0.354 158 M C -1.136 175.231 176.300 0.112 0.000 1.170 158 M CA -0.615 54.712 55.300 0.046 0.000 1.060 158 M CB 1.147 33.714 32.600 -0.056 0.000 1.615 158 M HN 0.438 nan 8.290 nan 0.000 0.460 159 Y N 5.548 125.836 120.300 -0.021 0.000 2.365 159 Y HA 0.465 5.015 4.550 0.000 0.000 0.340 159 Y C -1.339 174.535 175.900 -0.043 0.000 1.016 159 Y CA -0.967 57.133 58.100 0.001 0.000 1.196 159 Y CB 0.674 39.153 38.460 0.033 0.000 1.167 159 Y HN 0.419 nan 8.280 nan 0.000 0.509 160 V N 10.251 130.062 119.914 -0.173 0.000 2.293 160 V HA 0.325 4.445 4.120 0.000 0.000 0.275 160 V C -2.180 173.631 176.094 -0.471 0.000 1.021 160 V CA -1.872 60.226 62.300 -0.335 0.000 0.815 160 V CB 0.778 32.472 31.823 -0.215 0.000 1.025 160 V HN 0.672 nan 8.190 nan 0.000 0.448 161 P HA 0.281 nan 4.420 nan 0.000 0.274 161 P C -2.705 174.449 177.300 -0.243 0.000 1.237 161 P CA -2.201 60.572 63.100 -0.544 0.000 0.793 161 P CB -0.183 31.186 31.700 -0.552 0.000 0.977 162 P HA 0.004 nan 4.420 nan 0.000 0.255 162 P C 0.971 178.206 177.300 -0.108 0.000 1.173 162 P CA 1.377 64.407 63.100 -0.115 0.000 0.780 162 P CB -0.631 31.006 31.700 -0.106 0.000 0.758 163 G N 2.223 110.962 108.800 -0.102 0.000 2.352 163 G HA2 -0.075 3.885 3.960 0.000 0.000 0.204 163 G HA3 -0.075 3.885 3.960 0.000 0.000 0.204 163 G C 0.311 175.159 174.900 -0.086 0.000 1.004 163 G CA -0.035 45.014 45.100 -0.084 0.000 0.648 163 G HN 0.816 nan 8.290 nan 0.000 0.491 164 A N 1.649 124.398 122.820 -0.117 0.000 2.351 164 A HA 0.674 4.994 4.320 0.000 0.000 0.257 164 A C -1.837 175.675 177.584 -0.120 0.000 1.087 164 A CA -0.639 51.326 52.037 -0.119 0.000 0.798 164 A CB -0.051 18.850 19.000 -0.166 0.000 1.033 164 A HN 0.217 nan 8.150 nan 0.000 0.488 165 P HA 0.192 nan 4.420 nan 0.000 0.265 165 P C -0.497 176.679 177.300 -0.207 0.000 1.222 165 P CA 0.041 63.073 63.100 -0.113 0.000 0.767 165 P CB 0.201 31.869 31.700 -0.054 0.000 0.801 166 V N 7.047 126.864 119.914 -0.162 0.000 2.572 166 V HA 0.107 4.227 4.120 0.000 0.000 0.291 166 V C -1.691 174.261 176.094 -0.236 0.000 1.039 166 V CA -1.429 60.763 62.300 -0.182 0.000 1.055 166 V CB -0.039 31.741 31.823 -0.070 0.000 0.969 166 V HN 0.526 nan 8.190 nan 0.000 0.482 167 P HA 0.047 nan 4.420 nan 0.000 0.261 167 P C 0.297 177.558 177.300 -0.065 0.000 1.183 167 P CA 0.385 63.192 63.100 -0.488 0.000 0.761 167 P CB 0.619 31.727 31.700 -0.985 0.000 0.785 168 E N 1.479 121.665 120.200 -0.024 0.000 2.340 168 E HA 0.023 4.373 4.350 0.000 0.000 0.194 168 E C 0.176 176.988 176.600 0.353 0.000 0.996 168 E CA 0.639 57.169 56.400 0.217 0.000 0.869 168 E CB 0.314 30.086 29.700 0.120 0.000 0.835 168 E HN 0.327 nan 8.360 nan 0.000 0.493 169 K N -0.248 120.223 120.400 0.118 0.000 2.502 169 K HA 0.067 4.387 4.320 0.000 0.000 0.257 169 K C 0.127 176.715 176.600 -0.021 0.000 0.938 169 K CA -0.647 55.772 56.287 0.220 0.000 0.819 169 K CB 0.665 33.251 32.500 0.142 0.000 1.333 169 K HN 0.084 nan 8.250 nan 0.000 0.434 170 W N 3.068 124.385 121.300 0.028 0.000 2.359 170 W HA -0.152 4.508 4.660 0.000 0.000 0.275 170 W C -0.151 176.147 176.519 -0.368 0.000 1.217 170 W CA 1.847 59.083 57.345 -0.183 0.000 1.196 170 W CB -0.098 29.338 29.460 -0.040 0.000 1.129 170 W HN 0.595 nan 8.180 nan 0.000 0.566 171 D N 0.182 119.986 120.400 -0.993 0.000 2.563 171 D HA -0.006 4.634 4.640 0.000 0.000 0.237 171 D C 0.063 176.157 176.300 -0.343 0.000 1.282 171 D CA -0.215 53.159 54.000 -1.044 0.000 0.816 171 D CB -0.827 39.017 40.800 -1.594 0.000 1.066 171 D HN 0.064 nan 8.370 nan 0.000 0.501 172 D N 0.205 120.557 120.400 -0.081 0.000 2.414 172 D HA -0.052 4.588 4.640 0.000 0.000 0.251 172 D C 1.676 177.963 176.300 -0.022 0.000 1.252 172 D CA -0.616 53.364 54.000 -0.035 0.000 0.999 172 D CB 0.094 40.855 40.800 -0.064 0.000 1.093 172 D HN 0.128 nan 8.370 nan 0.000 0.515 173 Y N -1.876 118.409 120.300 -0.026 0.000 2.315 173 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 173 Y C 2.190 178.061 175.900 -0.048 0.000 1.154 173 Y CA 1.746 59.831 58.100 -0.026 0.000 1.229 173 Y CB -1.673 36.764 38.460 -0.038 0.000 0.980 173 Y HN 0.404 nan 8.280 nan 0.000 0.540 174 T N -3.400 110.576 114.554 -0.964 0.000 2.881 174 T HA -0.255 4.095 4.350 0.000 0.000 0.270 174 T C 1.174 175.592 174.700 -0.471 0.000 1.068 174 T CA 1.193 62.815 62.100 -0.797 0.000 1.131 174 T CB -1.119 67.178 68.868 -0.951 0.000 0.871 174 T HN 0.618 nan 8.240 nan 0.000 0.479 175 W N 2.117 123.268 121.300 -0.249 0.000 2.848 175 W HA 0.183 4.843 4.660 0.000 0.000 0.241 175 W C 2.482 178.987 176.519 -0.023 0.000 1.289 175 W CA -0.222 57.043 57.345 -0.133 0.000 1.396 175 W CB -0.498 28.874 29.460 -0.146 0.000 1.138 175 W HN 0.358 nan 8.180 nan 0.000 0.677 176 Q N 0.060 119.944 119.800 0.140 0.000 2.181 176 Q HA -0.165 4.175 4.340 0.000 0.000 0.205 176 Q C 1.292 177.369 176.000 0.129 0.000 0.980 176 Q CA 1.981 57.862 55.803 0.130 0.000 0.862 176 Q CB -0.771 28.030 28.738 0.105 0.000 0.905 176 Q HN 0.327 nan 8.270 nan 0.000 0.429 177 T N -1.260 113.342 114.554 0.080 0.000 3.639 177 T HA -0.221 4.129 4.350 0.000 0.000 0.386 177 T C 0.954 175.693 174.700 0.064 0.000 0.764 177 T CA 0.445 62.580 62.100 0.058 0.000 1.954 177 T CB -2.195 66.731 68.868 0.098 0.000 1.755 177 T HN 0.514 nan 8.240 nan 0.000 0.715 178 S N -0.421 115.309 115.700 0.050 0.000 2.399 178 S HA -0.085 4.385 4.470 0.000 0.000 0.231 178 S C 1.845 176.466 174.600 0.035 0.000 1.022 178 S CA 0.999 59.227 58.200 0.046 0.000 0.983 178 S CB -0.094 63.129 63.200 0.038 0.000 0.803 178 S HN 0.760 nan 8.310 nan 0.000 0.480 179 S N 0.930 116.641 115.700 0.018 0.000 2.741 179 S HA 0.284 4.754 4.470 0.000 0.000 0.245 179 S C 0.099 174.700 174.600 0.000 0.000 1.083 179 S CA -0.597 57.608 58.200 0.010 0.000 0.873 179 S CB -0.262 62.935 63.200 -0.005 0.000 0.814 179 S HN 0.425 nan 8.310 nan 0.000 0.476 180 N N 3.567 122.250 118.700 -0.028 0.000 2.395 180 N HA 0.189 4.929 4.740 0.000 0.000 0.246 180 N C -2.870 172.661 175.510 0.035 0.000 1.246 180 N CA -0.742 52.285 53.050 -0.039 0.000 0.879 180 N CB -0.249 38.183 38.487 -0.092 0.000 1.098 180 N HN 0.182 nan 8.380 nan 0.000 0.444 181 P HA 0.249 nan 4.420 nan 0.000 0.286 181 P C -0.810 176.552 177.300 0.104 0.000 1.269 181 P CA -0.191 62.984 63.100 0.126 0.000 0.787 181 P CB 0.846 32.656 31.700 0.183 0.000 0.920 182 S N 2.426 118.171 115.700 0.076 0.000 2.542 182 S HA 0.611 5.081 4.470 0.000 0.000 0.293 182 S C -0.151 174.422 174.600 -0.045 0.000 1.089 182 S CA -0.600 57.585 58.200 -0.024 0.000 0.961 182 S CB 0.948 64.069 63.200 -0.132 0.000 1.062 182 S HN 0.269 nan 8.310 nan 0.000 0.483 183 I N 2.334 122.811 120.570 -0.155 0.000 2.362 183 I HA 0.369 4.539 4.170 0.000 0.000 0.289 183 I C -1.266 174.736 176.117 -0.190 0.000 0.994 183 I CA -0.420 60.834 61.300 -0.077 0.000 1.158 183 I CB 0.961 38.906 38.000 -0.091 0.000 1.315 183 I HN 0.501 nan 8.210 nan 0.000 0.451 184 F N 6.609 126.618 119.950 0.098 0.000 2.368 184 F HA 0.237 4.765 4.527 0.000 0.000 0.362 184 F C -0.025 175.859 175.800 0.140 0.000 1.137 184 F CA -0.432 57.635 58.000 0.112 0.000 1.161 184 F CB 0.282 39.325 39.000 0.072 0.000 1.265 184 F HN 0.356 nan 8.300 nan 0.000 0.530 185 Y N 2.903 123.307 120.300 0.174 0.000 2.313 185 Y HA 0.392 4.942 4.550 0.000 0.000 0.332 185 Y C 0.118 176.161 175.900 0.239 0.000 1.071 185 Y CA -0.664 57.527 58.100 0.152 0.000 1.169 185 Y CB 0.896 39.386 38.460 0.050 0.000 1.192 185 Y HN 0.415 nan 8.280 nan 0.000 0.487 186 T N 7.340 121.476 114.554 -0.697 0.000 2.771 186 T HA 0.099 4.449 4.350 0.000 0.000 0.291 186 T C -1.008 173.264 174.700 -0.713 0.000 0.954 186 T CA -0.165 61.665 62.100 -0.450 0.000 1.045 186 T CB -0.110 68.618 68.868 -0.233 0.000 0.917 186 T HN 0.560 nan 8.240 nan 0.000 0.484 187 Y N 2.339 122.507 120.300 -0.220 0.000 2.811 187 Y HA 0.255 4.805 4.550 0.000 0.000 0.334 187 Y C 1.495 177.378 175.900 -0.028 0.000 1.247 187 Y CA 1.568 59.677 58.100 0.016 0.000 1.526 187 Y CB 0.022 38.597 38.460 0.191 0.000 1.284 187 Y HN 0.969 nan 8.280 nan 0.000 0.586 188 G N 2.783 111.209 108.800 -0.623 0.000 2.184 188 G HA2 -0.314 3.646 3.960 0.000 0.000 0.264 188 G HA3 -0.314 3.646 3.960 0.000 0.000 0.264 188 G C 0.308 175.123 174.900 -0.143 0.000 0.975 188 G CA 0.561 45.450 45.100 -0.353 0.000 0.642 188 G HN 1.074 nan 8.290 nan 0.000 0.536 189 T N -1.375 113.098 114.554 -0.136 0.000 2.824 189 T HA 0.749 5.099 4.350 0.000 0.000 0.277 189 T C 0.928 175.680 174.700 0.085 0.000 0.975 189 T CA 0.407 62.475 62.100 -0.052 0.000 0.966 189 T CB 1.600 70.398 68.868 -0.117 0.000 1.054 189 T HN 1.796 nan 8.240 nan 0.000 0.533 190 A N 2.259 125.127 122.820 0.080 0.000 2.565 190 A HA 0.409 4.729 4.320 0.000 0.000 0.237 190 A C -1.937 175.757 177.584 0.183 0.000 1.053 190 A CA -1.031 51.060 52.037 0.090 0.000 0.755 190 A CB -1.221 17.815 19.000 0.059 0.000 0.980 190 A HN 0.753 nan 8.150 nan 0.000 0.506 191 P HA 0.156 nan 4.420 nan 0.000 0.261 191 P C 0.179 177.524 177.300 0.076 0.000 1.173 191 P CA 0.737 63.837 63.100 0.000 0.000 0.760 191 P CB 0.167 31.820 31.700 -0.078 0.000 0.783 192 A N 4.250 127.112 122.820 0.070 0.000 2.520 192 A HA 0.233 4.553 4.320 0.000 0.000 0.235 192 A C 0.569 178.316 177.584 0.272 0.000 1.065 192 A CA 0.368 52.533 52.037 0.213 0.000 0.764 192 A CB -0.238 18.863 19.000 0.169 0.000 1.002 192 A HN 0.683 nan 8.150 nan 0.000 0.502 193 R N 1.045 121.686 120.500 0.235 0.000 2.535 193 R HA 0.576 4.916 4.340 0.000 0.000 0.274 193 R C -1.550 174.857 176.300 0.178 0.000 1.090 193 R CA -0.566 55.646 56.100 0.187 0.000 0.930 193 R CB 1.103 31.452 30.300 0.082 0.000 1.223 193 R HN 0.972 nan 8.270 nan 0.000 0.441 194 I N -0.727 119.953 120.570 0.182 0.000 3.042 194 I HA 0.648 4.818 4.170 0.000 0.000 0.310 194 I C -0.899 175.274 176.117 0.093 0.000 1.117 194 I CA -0.599 60.787 61.300 0.142 0.000 1.003 194 I CB 2.603 40.704 38.000 0.168 0.000 1.228 194 I HN 0.368 nan 8.210 nan 0.000 0.443 195 S N 1.453 117.204 115.700 0.085 0.000 2.568 195 S HA 0.868 5.338 4.470 0.000 0.000 0.302 195 S C -0.939 173.707 174.600 0.076 0.000 1.082 195 S CA -0.658 57.586 58.200 0.074 0.000 1.009 195 S CB 2.089 65.338 63.200 0.082 0.000 1.069 195 S HN 0.563 nan 8.310 nan 0.000 0.500 196 V N 3.637 123.595 119.914 0.074 0.000 2.841 196 V HA 0.526 4.646 4.120 0.000 0.000 0.310 196 V C -2.270 173.879 176.094 0.092 0.000 1.090 196 V CA -1.966 60.374 62.300 0.065 0.000 0.930 196 V CB 2.445 34.278 31.823 0.017 0.000 1.014 196 V HN 0.654 nan 8.190 nan 0.000 0.425 197 P HA 0.142 nan 4.420 nan 0.000 0.289 197 P C -1.037 176.318 177.300 0.092 0.000 1.299 197 P CA -0.345 62.820 63.100 0.110 0.000 0.766 197 P CB 0.363 32.116 31.700 0.088 0.000 1.226 198 Y N 1.137 121.443 120.300 0.010 0.000 2.697 198 Y HA 0.176 4.726 4.550 0.000 0.000 0.349 198 Y C 0.892 176.745 175.900 -0.078 0.000 1.120 198 Y CA -0.107 57.934 58.100 -0.097 0.000 1.468 198 Y CB -0.421 37.934 38.460 -0.175 0.000 1.182 198 Y HN 0.065 nan 8.280 nan 0.000 0.525 199 V N 3.611 123.149 119.914 -0.628 0.000 3.542 199 V HA 0.454 4.574 4.120 0.000 0.000 0.296 199 V C 1.083 176.917 176.094 -0.433 0.000 1.364 199 V CA 0.112 62.180 62.300 -0.387 0.000 1.118 199 V CB -0.798 30.975 31.823 -0.084 0.000 0.972 199 V HN 0.884 nan 8.190 nan 0.000 0.430 200 G N 1.351 109.554 108.800 -0.995 0.000 2.559 200 G HA2 0.303 4.263 3.960 0.000 0.000 0.235 200 G HA3 0.303 4.263 3.960 0.000 0.000 0.235 200 G C 0.725 175.527 174.900 -0.165 0.000 1.266 200 G CA 0.168 45.037 45.100 -0.385 0.000 0.847 200 G HN 0.769 nan 8.290 nan 0.000 0.583 201 I N -1.113 119.444 120.570 -0.022 0.000 3.684 201 I HA 0.223 4.394 4.170 0.000 0.000 0.304 201 I C 0.529 176.643 176.117 -0.004 0.000 1.278 201 I CA -0.171 61.117 61.300 -0.021 0.000 1.272 201 I CB -0.171 37.807 38.000 -0.037 0.000 1.029 201 I HN 0.126 nan 8.210 nan 0.000 0.458 202 S N 0.930 116.646 115.700 0.028 0.000 2.759 202 S HA 0.348 4.818 4.470 0.000 0.000 0.310 202 S C 0.367 174.984 174.600 0.029 0.000 1.123 202 S CA -0.629 57.577 58.200 0.010 0.000 0.959 202 S CB 1.534 64.735 63.200 0.002 0.000 1.172 202 S HN 0.233 nan 8.310 nan 0.000 0.539 203 N N 0.637 119.277 118.700 -0.099 0.000 2.494 203 N HA 0.344 5.084 4.740 0.000 0.000 0.182 203 N C -0.063 175.207 175.510 -0.399 0.000 1.076 203 N CA 0.447 53.376 53.050 -0.203 0.000 0.908 203 N CB 0.139 38.469 38.487 -0.263 0.000 0.967 203 N HN 0.607 nan 8.380 nan 0.000 0.449 204 A N -0.685 121.954 122.820 -0.302 0.000 2.606 204 A HA 0.505 4.825 4.320 0.000 0.000 0.293 204 A C -1.533 176.085 177.584 0.056 0.000 1.082 204 A CA -0.739 51.113 52.037 -0.309 0.000 0.685 204 A CB 0.544 19.317 19.000 -0.377 0.000 1.284 204 A HN 0.030 nan 8.150 nan 0.000 0.408 205 Y N 1.014 121.500 120.300 0.310 0.000 2.610 205 Y HA 0.267 4.817 4.550 0.000 0.000 0.332 205 Y C 1.030 177.158 175.900 0.379 0.000 1.201 205 Y CA 0.355 58.667 58.100 0.354 0.000 1.465 205 Y CB 0.680 39.361 38.460 0.368 0.000 1.283 205 Y HN 0.449 nan 8.280 nan 0.000 0.563 206 S N 3.513 119.547 115.700 0.558 0.000 2.423 206 S HA 0.152 4.622 4.470 0.000 0.000 0.317 206 S C 0.644 175.526 174.600 0.470 0.000 1.065 206 S CA -0.672 57.841 58.200 0.521 0.000 1.111 206 S CB -0.141 63.333 63.200 0.456 0.000 0.968 206 S HN 0.744 nan 8.310 nan 0.000 0.474 207 H N 1.804 121.075 119.070 0.334 0.000 2.491 207 H HA 0.041 4.597 4.556 0.000 0.000 0.290 207 H C -0.571 174.592 175.328 -0.275 0.000 1.050 207 H CA 0.674 56.808 56.048 0.143 0.000 1.309 207 H CB 0.165 30.078 29.762 0.251 0.000 1.392 207 H HN 0.412 nan 8.280 nan 0.000 0.554 208 F N -0.465 119.618 119.950 0.222 0.000 2.574 208 F HA 0.180 4.707 4.527 0.000 0.000 0.313 208 F C -0.940 174.954 175.800 0.156 0.000 1.130 208 F CA -1.275 56.806 58.000 0.136 0.000 0.936 208 F CB 1.333 40.374 39.000 0.067 0.000 1.219 208 F HN -0.107 nan 8.300 nan 0.000 0.445 209 Y N 3.049 123.407 120.300 0.097 0.000 2.686 209 Y HA 0.350 4.900 4.550 0.000 0.000 0.331 209 Y C -0.098 175.735 175.900 -0.111 0.000 0.996 209 Y CA -1.529 56.580 58.100 0.015 0.000 1.293 209 Y CB 0.456 38.892 38.460 -0.041 0.000 1.092 209 Y HN 0.578 nan 8.280 nan 0.000 0.524 210 D N 3.834 124.051 120.400 -0.306 0.000 2.597 210 D HA 0.406 5.046 4.640 0.000 0.000 0.228 210 D C 0.162 176.109 176.300 -0.589 0.000 1.120 210 D CA 1.087 54.870 54.000 -0.362 0.000 1.083 210 D CB -0.443 40.309 40.800 -0.079 0.000 1.116 210 D HN 0.837 nan 8.370 nan 0.000 0.487 211 G N 0.463 108.644 108.800 -1.032 0.000 2.430 211 G HA2 0.414 4.374 3.960 0.000 0.000 0.300 211 G HA3 0.414 4.374 3.960 0.000 0.000 0.300 211 G C -1.465 172.969 174.900 -0.778 0.000 1.330 211 G CA -0.887 43.703 45.100 -0.849 0.000 0.813 211 G HN 0.119 nan 8.290 nan 0.000 0.487 212 F N -0.050 119.886 119.950 -0.024 0.000 2.541 212 F HA 0.569 5.096 4.527 0.000 0.000 0.331 212 F C 1.596 177.539 175.800 0.239 0.000 1.057 212 F CA -0.050 58.036 58.000 0.142 0.000 0.975 212 F CB 2.459 41.521 39.000 0.103 0.000 1.246 212 F HN 0.473 nan 8.300 nan 0.000 0.484 213 S N -0.787 115.119 115.700 0.344 0.000 2.575 213 S HA 0.276 4.746 4.470 0.000 0.000 0.215 213 S C 0.030 174.728 174.600 0.162 0.000 0.966 213 S CA -0.069 58.251 58.200 0.200 0.000 0.911 213 S CB -0.387 62.866 63.200 0.089 0.000 0.780 213 S HN 0.542 nan 8.310 nan 0.000 0.514 214 K N 1.229 121.748 120.400 0.198 0.000 2.427 214 K HA 0.533 4.853 4.320 0.000 0.000 0.252 214 K C -1.516 175.125 176.600 0.067 0.000 0.931 214 K CA -0.758 55.594 56.287 0.109 0.000 0.793 214 K CB 2.628 35.169 32.500 0.068 0.000 1.211 214 K HN -0.024 nan 8.250 nan 0.000 0.426 215 V N 3.778 123.712 119.914 0.033 0.000 2.488 215 V HA 0.170 4.291 4.120 0.000 0.000 0.277 215 V C -2.080 173.990 176.094 -0.040 0.000 1.046 215 V CA -1.693 60.600 62.300 -0.011 0.000 0.986 215 V CB 0.438 32.263 31.823 0.003 0.000 0.989 215 V HN 0.627 nan 8.190 nan 0.000 0.475 216 P HA 0.305 nan 4.420 nan 0.000 0.276 216 P C -0.555 176.716 177.300 -0.048 0.000 1.264 216 P CA -0.089 62.969 63.100 -0.069 0.000 0.769 216 P CB 0.469 32.109 31.700 -0.101 0.000 0.840 217 L N 3.667 124.872 121.223 -0.030 0.000 2.375 217 L HA 0.249 4.589 4.340 0.000 0.000 0.271 217 L C 1.808 178.664 176.870 -0.023 0.000 1.107 217 L CA -0.493 54.333 54.840 -0.023 0.000 0.806 217 L CB 0.633 42.684 42.059 -0.014 0.000 1.146 217 L HN 0.287 nan 8.230 nan 0.000 0.447 218 K N 0.414 120.802 120.400 -0.020 0.000 2.057 218 K HA -0.171 4.149 4.320 0.000 0.000 0.207 218 K C 1.256 177.847 176.600 -0.014 0.000 1.049 218 K CA 1.286 57.562 56.287 -0.018 0.000 0.931 218 K CB -0.031 32.460 32.500 -0.015 0.000 0.714 218 K HN 0.588 nan 8.250 nan 0.000 0.440 219 D N 1.007 121.400 120.400 -0.012 0.000 2.378 219 D HA -0.094 4.546 4.640 0.000 0.000 0.227 219 D C 0.106 176.400 176.300 -0.009 0.000 1.012 219 D CA 0.423 54.417 54.000 -0.009 0.000 0.905 219 D CB 0.363 41.158 40.800 -0.008 0.000 0.895 219 D HN 0.256 nan 8.370 nan 0.000 0.532 220 Q N 0.247 120.041 119.800 -0.011 0.000 2.458 220 Q HA 0.265 4.605 4.340 0.000 0.000 0.282 220 Q C -0.712 175.281 176.000 -0.012 0.000 1.106 220 Q CA -0.704 55.093 55.803 -0.010 0.000 0.814 220 Q CB 1.932 30.664 28.738 -0.010 0.000 1.425 220 Q HN 0.014 nan 8.270 nan 0.000 0.437 221 S N 0.631 116.325 115.700 -0.010 0.000 2.585 221 S HA 0.324 4.795 4.470 0.000 0.000 0.273 221 S C 1.134 175.726 174.600 -0.013 0.000 1.339 221 S CA 0.118 58.312 58.200 -0.010 0.000 1.028 221 S CB 1.086 64.282 63.200 -0.007 0.000 0.906 221 S HN 0.790 nan 8.310 nan 0.000 0.528 222 A N 2.972 125.783 122.820 -0.015 0.000 1.917 222 A HA 0.046 4.366 4.320 0.000 0.000 0.219 222 A C 2.442 180.018 177.584 -0.014 0.000 1.182 222 A CA 2.037 54.062 52.037 -0.019 0.000 0.633 222 A CB -1.715 17.274 19.000 -0.018 0.000 0.819 222 A HN 1.456 nan 8.150 nan 0.000 0.448 223 A N -0.943 121.873 122.820 -0.007 0.000 1.908 223 A HA -0.055 4.265 4.320 0.000 0.000 0.218 223 A C 2.060 179.644 177.584 0.001 0.000 1.181 223 A CA 1.775 53.812 52.037 -0.001 0.000 0.627 223 A CB -0.514 18.487 19.000 0.001 0.000 0.818 223 A HN 0.465 nan 8.150 nan 0.000 0.445 224 L N -0.495 120.727 121.223 -0.003 0.000 2.141 224 L HA 0.027 4.367 4.340 0.000 0.000 0.209 224 L C 2.324 179.192 176.870 -0.003 0.000 1.094 224 L CA 1.833 56.672 54.840 -0.002 0.000 0.763 224 L CB -0.726 41.331 42.059 -0.004 0.000 0.908 224 L HN 0.365 nan 8.230 nan 0.000 0.437 225 G N -2.252 106.541 108.800 -0.011 0.000 3.042 225 G HA2 -0.066 3.894 3.960 0.000 0.000 0.212 225 G HA3 -0.066 3.894 3.960 0.000 0.000 0.212 225 G C 0.143 175.032 174.900 -0.019 0.000 1.166 225 G CA -0.194 44.895 45.100 -0.018 0.000 0.767 225 G HN 0.235 nan 8.290 nan 0.000 0.546 226 D N 0.927 121.326 120.400 -0.003 0.000 2.302 226 D HA 0.519 5.159 4.640 0.000 0.000 0.248 226 D C 0.198 176.538 176.300 0.066 0.000 1.094 226 D CA 0.124 54.134 54.000 0.016 0.000 0.897 226 D CB 1.426 42.237 40.800 0.019 0.000 1.200 226 D HN 0.217 nan 8.370 nan 0.000 0.429 227 S N 1.531 117.315 115.700 0.139 0.000 2.565 227 S HA 0.446 4.916 4.470 0.000 0.000 0.269 227 S C -0.671 174.121 174.600 0.320 0.000 1.153 227 S CA -1.058 57.266 58.200 0.206 0.000 0.835 227 S CB 0.434 63.769 63.200 0.225 0.000 1.122 227 S HN 0.357 nan 8.310 nan 0.000 0.462 228 L N 2.310 123.656 121.223 0.205 0.000 2.453 228 L HA 0.235 4.575 4.340 0.000 0.000 0.272 228 L C -0.124 176.790 176.870 0.073 0.000 1.182 228 L CA -0.562 54.376 54.840 0.163 0.000 0.858 228 L CB 0.097 42.190 42.059 0.057 0.000 1.120 228 L HN 0.812 nan 8.230 nan 0.000 0.474 229 Y N 2.660 122.909 120.300 -0.086 0.000 2.569 229 Y HA 0.270 4.820 4.550 0.000 0.000 0.332 229 Y C 1.129 176.838 175.900 -0.317 0.000 1.120 229 Y CA 0.611 58.426 58.100 -0.474 0.000 1.416 229 Y CB 0.479 38.789 38.460 -0.249 0.000 1.210 229 Y HN 0.790 nan 8.280 nan 0.000 0.528 230 G N 3.451 111.578 108.800 -1.121 0.000 2.179 230 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 230 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 230 G C 0.054 174.871 174.900 -0.139 0.000 0.977 230 G CA 0.024 44.701 45.100 -0.704 0.000 0.641 230 G HN 1.295 nan 8.290 nan 0.000 0.533 231 A N -0.174 122.583 122.820 -0.105 0.000 2.289 231 A HA 0.952 5.272 4.320 0.000 0.000 0.298 231 A C 0.986 178.547 177.584 -0.038 0.000 1.208 231 A CA 0.795 52.800 52.037 -0.053 0.000 0.845 231 A CB 1.081 20.043 19.000 -0.064 0.000 1.125 231 A HN 1.663 nan 8.150 nan 0.000 0.517 232 A N 1.943 124.635 122.820 -0.213 0.000 2.901 232 A HA 0.446 4.766 4.320 0.000 0.000 0.212 232 A C 1.058 178.509 177.584 -0.223 0.000 2.026 232 A CA 0.791 52.611 52.037 -0.361 0.000 0.806 232 A CB -0.804 17.831 19.000 -0.609 0.000 1.353 232 A HN 1.354 nan 8.150 nan 0.000 0.496 233 S N 0.796 116.345 115.700 -0.252 0.000 2.485 233 S HA 0.428 4.898 4.470 0.000 0.000 0.312 233 S C 0.900 175.380 174.600 -0.200 0.000 1.102 233 S CA -0.386 57.688 58.200 -0.210 0.000 1.066 233 S CB 0.267 63.321 63.200 -0.244 0.000 1.102 233 S HN 0.435 nan 8.310 nan 0.000 0.519 234 L N 0.741 121.878 121.223 -0.143 0.000 2.293 234 L HA -0.278 4.062 4.340 0.000 0.000 0.230 234 L C 1.172 177.951 176.870 -0.152 0.000 1.118 234 L CA 1.602 56.367 54.840 -0.126 0.000 0.846 234 L CB -0.448 41.558 42.059 -0.088 0.000 0.923 234 L HN 0.613 nan 8.230 nan 0.000 0.452 235 N N -0.300 118.299 118.700 -0.168 0.000 2.800 235 N HA 0.069 4.809 4.740 0.000 0.000 0.240 235 N C 0.354 175.701 175.510 -0.271 0.000 1.096 235 N CA -0.138 52.800 53.050 -0.188 0.000 0.877 235 N CB 0.631 39.035 38.487 -0.138 0.000 1.138 235 N HN 0.041 nan 8.380 nan 0.000 0.509 236 D N 1.179 121.337 120.400 -0.404 0.000 2.087 236 D HA -0.138 4.502 4.640 0.000 0.000 0.192 236 D C 0.263 175.992 176.300 -0.951 0.000 0.993 236 D CA 1.625 55.165 54.000 -0.768 0.000 0.828 236 D CB 0.276 40.489 40.800 -0.979 0.000 0.968 236 D HN 0.469 nan 8.370 nan 0.000 0.448 237 F N -0.840 119.054 119.950 -0.094 0.000 2.772 237 F HA 0.370 4.897 4.527 0.000 0.000 0.316 237 F C 1.176 177.009 175.800 0.054 0.000 1.114 237 F CA 0.184 58.166 58.000 -0.030 0.000 1.191 237 F CB 0.828 39.778 39.000 -0.082 0.000 1.065 237 F HN 0.029 nan 8.300 nan 0.000 0.534 238 G N 1.757 110.595 108.800 0.063 0.000 2.693 238 G HA2 -0.165 3.795 3.960 0.000 0.000 0.226 238 G HA3 -0.165 3.795 3.960 0.000 0.000 0.226 238 G C -0.725 174.209 174.900 0.056 0.000 1.354 238 G CA -0.383 44.749 45.100 0.053 0.000 0.873 238 G HN 0.454 nan 8.290 nan 0.000 0.562 239 I N -2.759 117.855 120.570 0.074 0.000 2.846 239 I HA 0.831 5.001 4.170 0.000 0.000 0.307 239 I C 0.029 176.276 176.117 0.216 0.000 1.053 239 I CA -1.467 59.869 61.300 0.060 0.000 1.050 239 I CB 1.925 39.933 38.000 0.014 0.000 1.239 239 I HN 0.647 nan 8.210 nan 0.000 0.439 240 L N 3.583 124.953 121.223 0.245 0.000 2.289 240 L HA 0.787 5.127 4.340 0.000 0.000 0.285 240 L C -0.026 177.010 176.870 0.278 0.000 1.049 240 L CA -0.747 54.287 54.840 0.323 0.000 0.804 240 L CB 1.538 43.877 42.059 0.467 0.000 1.195 240 L HN 0.918 nan 8.230 nan 0.000 0.428 241 A N 4.358 127.308 122.820 0.217 0.000 2.304 241 A HA 0.723 5.043 4.320 0.000 0.000 0.314 241 A C -0.781 177.073 177.584 0.450 0.000 1.187 241 A CA -0.448 51.759 52.037 0.283 0.000 0.810 241 A CB 1.378 20.388 19.000 0.017 0.000 1.183 241 A HN 0.407 nan 8.150 nan 0.000 0.487 242 V N 3.600 123.815 119.914 0.502 0.000 2.495 242 V HA 0.745 4.865 4.120 0.000 0.000 0.298 242 V C 0.135 176.446 176.094 0.362 0.000 1.031 242 V CA -0.610 61.924 62.300 0.390 0.000 0.871 242 V CB 1.562 33.534 31.823 0.249 0.000 0.988 242 V HN 1.110 nan 8.190 nan 0.000 0.432 243 R N 2.566 123.119 120.500 0.089 0.000 2.836 243 R HA 0.841 5.181 4.340 0.000 0.000 0.269 243 R C -1.864 174.352 176.300 -0.139 0.000 1.010 243 R CA -0.855 55.185 56.100 -0.100 0.000 0.930 243 R CB 1.993 31.926 30.300 -0.612 0.000 1.218 243 R HN 0.306 nan 8.270 nan 0.000 0.473 244 V N 2.759 122.539 119.914 -0.222 0.000 2.432 244 V HA 0.065 4.185 4.120 0.000 0.000 0.271 244 V C 1.180 177.125 176.094 -0.248 0.000 1.046 244 V CA -0.366 61.690 62.300 -0.407 0.000 0.945 244 V CB 1.473 33.009 31.823 -0.477 0.000 0.992 244 V HN 0.737 nan 8.190 nan 0.000 0.471 245 V N 4.287 124.106 119.914 -0.157 0.000 2.667 245 V HA -0.087 4.033 4.120 0.000 0.000 0.252 245 V C 1.073 177.211 176.094 0.074 0.000 1.065 245 V CA 0.721 63.043 62.300 0.036 0.000 1.083 245 V CB -0.786 31.090 31.823 0.087 0.000 0.692 245 V HN 0.936 nan 8.190 nan 0.000 0.468 246 N N 1.294 119.941 118.700 -0.089 0.000 2.395 246 N HA 0.029 4.770 4.740 0.000 0.000 0.246 246 N C -0.228 175.204 175.510 -0.131 0.000 1.246 246 N CA 0.255 53.250 53.050 -0.091 0.000 0.879 246 N CB 0.049 38.443 38.487 -0.154 0.000 1.098 246 N HN 0.266 nan 8.380 nan 0.000 0.444 247 D N 0.517 120.906 120.400 -0.019 0.000 2.371 247 D HA 0.038 4.678 4.640 0.000 0.000 0.242 247 D C 0.012 176.215 176.300 -0.162 0.000 1.218 247 D CA 0.024 54.014 54.000 -0.016 0.000 0.945 247 D CB 0.153 41.042 40.800 0.149 0.000 1.137 247 D HN 0.439 nan 8.370 nan 0.000 0.464 248 H N 0.099 119.063 119.070 -0.177 0.000 3.115 248 H HA 0.032 4.588 4.556 0.000 0.000 0.324 248 H C 0.275 175.550 175.328 -0.088 0.000 1.007 248 H CA 0.636 56.586 56.048 -0.163 0.000 1.385 248 H CB 0.049 29.745 29.762 -0.111 0.000 1.351 248 H HN 0.213 nan 8.280 nan 0.000 0.592 249 N N 2.656 121.368 118.700 0.020 0.000 2.319 249 N HA 0.241 4.981 4.740 0.000 0.000 0.305 249 N C -1.952 173.581 175.510 0.038 0.000 1.103 249 N CA -2.065 50.998 53.050 0.022 0.000 0.815 249 N CB 1.725 40.207 38.487 -0.008 0.000 1.288 249 N HN 0.164 nan 8.380 nan 0.000 0.493 250 P HA -0.088 nan 4.420 nan 0.000 0.214 250 P C -0.380 176.937 177.300 0.028 0.000 1.163 250 P CA 1.310 64.428 63.100 0.029 0.000 0.889 250 P CB 0.037 31.752 31.700 0.025 0.000 0.790 251 T N 1.435 116.014 114.554 0.042 0.000 2.794 251 T HA 0.106 4.456 4.350 0.000 0.000 0.296 251 T C 0.194 174.949 174.700 0.091 0.000 0.949 251 T CA -0.330 61.804 62.100 0.057 0.000 1.101 251 T CB 0.203 69.108 68.868 0.061 0.000 0.905 251 T HN -0.033 nan 8.240 nan 0.000 0.516 252 K N 3.373 123.819 120.400 0.076 0.000 2.368 252 K HA 0.343 4.663 4.320 0.000 0.000 0.282 252 K C -0.846 175.803 176.600 0.082 0.000 1.035 252 K CA -0.364 55.954 56.287 0.052 0.000 0.973 252 K CB 0.399 32.916 32.500 0.029 0.000 0.957 252 K HN 0.311 nan 8.250 nan 0.000 0.474 253 V N 3.477 123.381 119.914 -0.016 0.000 2.581 253 V HA 0.305 4.425 4.120 0.000 0.000 0.303 253 V C -0.343 175.690 176.094 -0.102 0.000 1.041 253 V CA -0.733 61.502 62.300 -0.108 0.000 0.907 253 V CB 2.058 33.744 31.823 -0.229 0.000 0.994 253 V HN 0.858 nan 8.190 nan 0.000 0.442 254 T N 3.092 117.591 114.554 -0.093 0.000 2.829 254 T HA 0.608 4.958 4.350 0.000 0.000 0.280 254 T C -0.383 174.299 174.700 -0.030 0.000 0.999 254 T CA -0.439 61.632 62.100 -0.049 0.000 0.983 254 T CB 1.515 70.368 68.868 -0.023 0.000 0.968 254 T HN 0.695 nan 8.240 nan 0.000 0.446 255 S N 2.359 118.078 115.700 0.031 0.000 2.568 255 S HA 0.625 5.095 4.470 0.000 0.000 0.293 255 S C -0.733 173.907 174.600 0.068 0.000 1.089 255 S CA -1.115 57.138 58.200 0.088 0.000 0.945 255 S CB 1.837 65.201 63.200 0.273 0.000 1.077 255 S HN 0.509 nan 8.310 nan 0.000 0.485 256 K N 1.043 121.464 120.400 0.036 0.000 2.270 256 K HA 0.589 4.909 4.320 0.000 0.000 0.255 256 K C -1.450 175.124 176.600 -0.044 0.000 0.936 256 K CA -0.563 55.723 56.287 -0.002 0.000 0.809 256 K CB 1.318 33.807 32.500 -0.017 0.000 1.131 256 K HN 0.363 nan 8.250 nan 0.000 0.427 257 I N 3.074 123.611 120.570 -0.055 0.000 2.359 257 I HA 0.270 4.440 4.170 0.000 0.000 0.284 257 I C -0.147 175.910 176.117 -0.100 0.000 1.018 257 I CA -0.334 60.917 61.300 -0.080 0.000 1.173 257 I CB 1.222 39.195 38.000 -0.044 0.000 1.326 257 I HN 0.283 nan 8.210 nan 0.000 0.462 258 R N 4.692 125.131 120.500 -0.102 0.000 2.234 258 R HA 0.549 4.890 4.340 0.000 0.000 0.324 258 R C -0.858 175.249 176.300 -0.322 0.000 1.054 258 R CA -0.566 55.403 56.100 -0.218 0.000 0.912 258 R CB 1.164 31.409 30.300 -0.091 0.000 1.030 258 R HN 0.331 nan 8.270 nan 0.000 0.455 259 V N 5.264 124.836 119.914 -0.569 0.000 2.383 259 V HA 0.240 4.360 4.120 0.000 0.000 0.275 259 V C -0.698 174.873 176.094 -0.870 0.000 1.036 259 V CA -0.598 61.320 62.300 -0.637 0.000 0.889 259 V CB 0.652 32.129 31.823 -0.578 0.000 0.985 259 V HN 0.573 nan 8.190 nan 0.000 0.459 260 Y N 4.537 124.589 120.300 -0.414 0.000 2.352 260 Y HA 0.617 5.167 4.550 0.000 0.000 0.339 260 Y C -0.065 175.666 175.900 -0.282 0.000 0.992 260 Y CA -0.625 57.299 58.100 -0.294 0.000 1.100 260 Y CB 1.800 40.112 38.460 -0.246 0.000 1.192 260 Y HN 0.485 nan 8.280 nan 0.000 0.458 261 L N 4.759 125.920 121.223 -0.103 0.000 2.305 261 L HA 0.529 4.869 4.340 0.000 0.000 0.284 261 L C -0.838 175.969 176.870 -0.105 0.000 1.013 261 L CA -0.655 54.120 54.840 -0.109 0.000 0.819 261 L CB 0.960 42.964 42.059 -0.093 0.000 1.227 261 L HN 0.601 nan 8.230 nan 0.000 0.417 262 K N 6.750 127.079 120.400 -0.118 0.000 2.376 262 K HA 0.555 4.875 4.320 0.000 0.000 0.257 262 K C -2.628 173.848 176.600 -0.206 0.000 0.939 262 K CA -1.860 54.342 56.287 -0.143 0.000 0.809 262 K CB 1.926 34.362 32.500 -0.106 0.000 1.121 262 K HN 0.188 nan 8.250 nan 0.000 0.425 263 P HA 0.183 nan 4.420 nan 0.000 0.274 263 P C -1.389 175.770 177.300 -0.235 0.000 1.470 263 P CA -0.380 62.391 63.100 -0.547 0.000 1.001 263 P CB 0.458 31.410 31.700 -1.246 0.000 1.332 264 K N 1.276 121.599 120.400 -0.129 0.000 2.098 264 K HA 0.266 4.586 4.320 0.000 0.000 0.257 264 K C 0.254 176.792 176.600 -0.102 0.000 0.999 264 K CA -0.653 55.490 56.287 -0.240 0.000 0.924 264 K CB 0.005 32.149 32.500 -0.592 0.000 1.028 264 K HN 0.482 nan 8.250 nan 0.000 0.466 265 H N -0.749 118.365 119.070 0.073 0.000 2.770 265 H HA -0.197 4.359 4.556 0.000 0.000 0.309 265 H C -0.475 174.902 175.328 0.081 0.000 1.206 265 H CA -0.037 56.053 56.048 0.070 0.000 1.147 265 H CB -1.430 28.380 29.762 0.079 0.000 1.422 265 H HN 0.450 nan 8.280 nan 0.000 0.420 266 I N 0.993 121.640 120.570 0.128 0.000 2.396 266 I HA 0.295 4.466 4.170 0.000 0.000 0.292 266 I C 0.248 176.338 176.117 -0.044 0.000 0.999 266 I CA -0.440 60.908 61.300 0.079 0.000 1.310 266 I CB 0.463 38.438 38.000 -0.042 0.000 1.404 266 I HN 0.233 nan 8.210 nan 0.000 0.496 267 R N 6.379 126.818 120.500 -0.101 0.000 2.599 267 R HA 0.649 4.989 4.340 0.000 0.000 0.295 267 R C -1.328 174.643 176.300 -0.549 0.000 0.963 267 R CA -0.750 55.110 56.100 -0.399 0.000 0.883 267 R CB 2.254 32.243 30.300 -0.518 0.000 1.171 267 R HN 0.521 nan 8.270 nan 0.000 0.450 268 V N -1.299 118.158 119.914 -0.761 0.000 2.914 268 V HA 0.715 4.835 4.120 0.000 0.000 0.314 268 V C -0.981 174.762 176.094 -0.585 0.000 1.084 268 V CA -0.946 61.016 62.300 -0.563 0.000 0.963 268 V CB 2.390 33.684 31.823 -0.882 0.000 1.025 268 V HN 0.684 nan 8.190 nan 0.000 0.432 269 W N 0.061 121.410 121.300 0.082 0.000 2.950 269 W HA 0.548 5.208 4.660 0.000 0.000 0.340 269 W C -0.621 176.079 176.519 0.301 0.000 1.139 269 W CA -0.767 56.699 57.345 0.201 0.000 1.188 269 W CB 1.867 31.478 29.460 0.252 0.000 1.426 269 W HN 1.137 nan 8.180 nan 0.000 0.531 270 C N 2.568 122.161 119.300 0.488 0.000 2.329 270 C HA -0.172 4.288 4.460 0.000 0.000 0.248 270 C C -1.845 173.318 174.990 0.289 0.000 1.015 270 C CA -1.219 57.996 59.018 0.328 0.000 2.869 270 C CB -2.512 25.378 27.740 0.249 0.000 1.688 270 C HN 0.133 nan 8.230 nan 0.000 0.347 271 P HA 0.408 nan 4.420 nan 0.000 0.269 271 P C 0.095 177.399 177.300 0.008 0.000 1.215 271 P CA 0.596 63.771 63.100 0.126 0.000 0.780 271 P CB 0.588 32.352 31.700 0.107 0.000 0.898 272 R N 1.597 122.049 120.500 -0.080 0.000 2.651 272 R HA 0.428 4.768 4.340 0.000 0.000 0.278 272 R C -2.545 173.663 176.300 -0.153 0.000 1.010 272 R CA -2.132 53.895 56.100 -0.121 0.000 0.896 272 R CB 1.643 31.841 30.300 -0.169 0.000 1.211 272 R HN 0.328 nan 8.270 nan 0.000 0.456 273 P HA 0.031 nan 4.420 nan 0.000 0.262 273 P C -2.379 174.740 177.300 -0.302 0.000 1.182 273 P CA -0.840 62.151 63.100 -0.180 0.000 0.761 273 P CB -0.184 31.444 31.700 -0.119 0.000 0.795 274 P HA 0.166 nan 4.420 nan 0.000 0.272 274 P C -0.055 177.069 177.300 -0.295 0.000 1.230 274 P CA -0.409 62.297 63.100 -0.657 0.000 0.788 274 P CB 0.450 31.636 31.700 -0.856 0.000 0.949 275 R N 1.350 121.722 120.500 -0.213 0.000 2.488 275 R HA 0.182 4.523 4.340 0.000 0.000 0.317 275 R C 0.906 177.087 176.300 -0.199 0.000 0.941 275 R CA 0.733 56.709 56.100 -0.207 0.000 1.076 275 R CB -0.792 29.275 30.300 -0.387 0.000 0.917 275 R HN 0.561 nan 8.270 nan 0.000 0.407 276 A N 4.176 126.902 122.820 -0.156 0.000 2.197 276 A HA 0.204 4.524 4.320 0.000 0.000 0.210 276 A C 0.096 177.609 177.584 -0.119 0.000 1.180 276 A CA 0.545 52.508 52.037 -0.123 0.000 0.846 276 A CB 0.209 19.149 19.000 -0.100 0.000 0.884 276 A HN 0.532 nan 8.150 nan 0.000 0.487 277 V N -4.015 115.818 119.914 -0.134 0.000 2.960 277 V HA 0.870 4.990 4.120 0.000 0.000 0.315 277 V C 0.240 176.256 176.094 -0.129 0.000 1.087 277 V CA -1.134 61.099 62.300 -0.112 0.000 0.982 277 V CB 0.862 32.618 31.823 -0.111 0.000 1.039 277 V HN 0.689 nan 8.190 nan 0.000 0.437 278 A N 1.606 124.386 122.820 -0.066 0.000 2.565 278 A HA 0.375 4.695 4.320 0.000 0.000 0.237 278 A C -0.291 177.310 177.584 0.028 0.000 1.053 278 A CA 0.203 52.225 52.037 -0.025 0.000 0.755 278 A CB -0.656 18.372 19.000 0.046 0.000 0.980 278 A HN 0.855 nan 8.150 nan 0.000 0.506 279 Y N 0.352 120.733 120.300 0.136 0.000 2.597 279 Y HA 0.199 4.749 4.550 0.000 0.000 0.336 279 Y C 0.071 176.111 175.900 0.233 0.000 1.216 279 Y CA 1.561 59.758 58.100 0.162 0.000 1.463 279 Y CB 0.260 38.788 38.460 0.113 0.000 1.303 279 Y HN 0.573 nan 8.280 nan 0.000 0.576 280 Y N 2.493 122.943 120.300 0.249 0.000 2.541 280 Y HA 0.535 5.085 4.550 0.000 0.000 0.350 280 Y C 0.066 176.037 175.900 0.120 0.000 1.075 280 Y CA -0.291 57.900 58.100 0.151 0.000 1.302 280 Y CB 0.559 39.096 38.460 0.128 0.000 1.094 280 Y HN 0.857 nan 8.280 nan 0.000 0.579 281 G N 5.534 114.247 108.800 -0.146 0.000 2.757 281 G HA2 -0.204 3.756 3.960 0.000 0.000 0.638 281 G HA3 -0.204 3.756 3.960 0.000 0.000 0.638 281 G C -2.234 172.620 174.900 -0.075 0.000 1.344 281 G CA -0.485 44.506 45.100 -0.182 0.000 0.855 281 G HN 0.390 nan 8.290 nan 0.000 0.537 282 P HA 0.210 nan 4.420 nan 0.000 0.236 282 P C 1.335 178.590 177.300 -0.075 0.000 1.177 282 P CA 1.640 64.672 63.100 -0.113 0.000 0.773 282 P CB 0.105 31.721 31.700 -0.140 0.000 0.878 283 G N 0.248 109.033 108.800 -0.026 0.000 2.531 283 G HA2 0.316 4.276 3.960 0.000 0.000 0.281 283 G HA3 0.316 4.276 3.960 0.000 0.000 0.281 283 G C 0.750 175.727 174.900 0.128 0.000 1.382 283 G CA -0.065 45.050 45.100 0.026 0.000 1.045 283 G HN -0.014 nan 8.290 nan 0.000 0.533 284 V N -1.870 118.149 119.914 0.176 0.000 3.646 284 V HA 0.155 4.275 4.120 0.000 0.000 0.277 284 V C 0.018 176.195 176.094 0.139 0.000 1.274 284 V CA -0.250 62.189 62.300 0.232 0.000 1.164 284 V CB -1.122 30.866 31.823 0.275 0.000 0.926 284 V HN 0.333 nan 8.190 nan 0.000 0.442 285 D N 2.172 122.629 120.400 0.095 0.000 2.449 285 D HA 0.216 4.856 4.640 0.000 0.000 0.236 285 D C -0.489 175.931 176.300 0.200 0.000 1.149 285 D CA 0.771 54.786 54.000 0.025 0.000 0.878 285 D CB 0.651 41.547 40.800 0.160 0.000 1.198 285 D HN 0.657 nan 8.370 nan 0.000 0.446 286 Y N -1.651 118.792 120.300 0.239 0.000 2.512 286 Y HA 0.461 5.011 4.550 0.000 0.000 0.348 286 Y C -0.149 175.620 175.900 -0.219 0.000 0.990 286 Y CA -1.525 56.611 58.100 0.061 0.000 1.033 286 Y CB 1.038 39.502 38.460 0.006 0.000 1.259 286 Y HN 0.081 nan 8.280 nan 0.000 0.461 287 K N 1.954 122.208 120.400 -0.242 0.000 2.172 287 K HA 0.166 4.486 4.320 0.000 0.000 0.276 287 K C -0.627 175.874 176.600 -0.164 0.000 1.013 287 K CA -0.609 55.374 56.287 -0.506 0.000 0.913 287 K CB 0.664 32.729 32.500 -0.726 0.000 1.055 287 K HN 0.846 nan 8.250 nan 0.000 0.461 288 D N 2.494 122.819 120.400 -0.125 0.000 2.525 288 D HA 0.038 4.678 4.640 0.000 0.000 0.235 288 D C 1.000 177.257 176.300 -0.073 0.000 1.137 288 D CA 2.069 56.030 54.000 -0.066 0.000 0.868 288 D CB 0.609 41.383 40.800 -0.044 0.000 1.180 288 D HN 0.791 nan 8.370 nan 0.000 0.465 289 G N 2.222 110.985 108.800 -0.062 0.000 2.217 289 G HA2 -0.293 3.667 3.960 0.000 0.000 0.246 289 G HA3 -0.293 3.667 3.960 0.000 0.000 0.246 289 G C 0.892 175.758 174.900 -0.057 0.000 0.990 289 G CA 0.917 45.985 45.100 -0.053 0.000 0.627 289 G HN 0.808 nan 8.290 nan 0.000 0.522 290 T N -0.973 113.539 114.554 -0.070 0.000 3.092 290 T HA 0.540 4.890 4.350 0.000 0.000 0.258 290 T C 1.675 176.320 174.700 -0.092 0.000 1.031 290 T CA 0.519 62.580 62.100 -0.064 0.000 0.925 290 T CB -0.057 68.782 68.868 -0.049 0.000 1.036 290 T HN 0.400 nan 8.240 nan 0.000 0.544 291 L N 2.309 123.459 121.223 -0.122 0.000 2.688 291 L HA 0.302 4.642 4.340 0.000 0.000 0.234 291 L C 0.892 177.682 176.870 -0.133 0.000 1.192 291 L CA -0.161 54.576 54.840 -0.172 0.000 0.984 291 L CB -0.491 41.416 42.059 -0.253 0.000 1.232 291 L HN 0.361 nan 8.230 nan 0.000 0.465 292 T N -4.209 110.289 114.554 -0.093 0.000 3.390 292 T HA 0.330 4.680 4.350 0.000 0.000 0.315 292 T C -1.410 173.254 174.700 -0.061 0.000 1.799 292 T CA -1.219 60.837 62.100 -0.074 0.000 1.553 292 T CB 0.577 69.410 68.868 -0.059 0.000 1.002 292 T HN -0.054 nan 8.240 nan 0.000 0.715 293 P HA 0.071 nan 4.420 nan 0.000 0.215 293 P C 0.503 177.778 177.300 -0.041 0.000 1.157 293 P CA 0.396 63.464 63.100 -0.053 0.000 0.863 293 P CB 0.064 31.728 31.700 -0.060 0.000 0.787 294 L N 0.527 121.724 121.223 -0.042 0.000 2.461 294 L HA 0.098 4.438 4.340 0.000 0.000 0.272 294 L C 1.098 177.950 176.870 -0.029 0.000 1.197 294 L CA -0.083 54.737 54.840 -0.033 0.000 0.836 294 L CB 0.151 42.189 42.059 -0.035 0.000 1.105 294 L HN 0.062 nan 8.230 nan 0.000 0.477 295 S N 0.089 115.776 115.700 -0.023 0.000 2.722 295 S HA 0.452 4.922 4.470 0.000 0.000 0.292 295 S C -0.108 174.481 174.600 -0.019 0.000 1.135 295 S CA -0.946 57.242 58.200 -0.019 0.000 1.003 295 S CB 1.366 64.557 63.200 -0.014 0.000 1.067 295 S HN 0.525 nan 8.310 nan 0.000 0.546 296 T N 2.142 116.686 114.554 -0.018 0.000 2.817 296 T HA 0.365 4.715 4.350 0.000 0.000 0.295 296 T C -0.182 174.508 174.700 -0.017 0.000 0.958 296 T CA 0.230 62.320 62.100 -0.018 0.000 1.157 296 T CB -0.186 68.672 68.868 -0.016 0.000 0.898 296 T HN 0.632 nan 8.240 nan 0.000 0.536 297 K N 2.900 123.288 120.400 -0.020 0.000 2.553 297 K HA 0.292 4.612 4.320 0.000 0.000 0.250 297 K C -1.386 175.195 176.600 -0.031 0.000 0.953 297 K CA -0.779 55.495 56.287 -0.022 0.000 0.800 297 K CB 1.539 34.027 32.500 -0.019 0.000 1.243 297 K HN 0.562 nan 8.250 nan 0.000 0.435 298 D N 3.717 124.096 120.400 -0.035 0.000 2.417 298 D HA 0.003 4.644 4.640 0.000 0.000 0.250 298 D C 1.180 177.441 176.300 -0.064 0.000 1.166 298 D CA -0.188 53.785 54.000 -0.044 0.000 0.881 298 D CB 0.738 41.513 40.800 -0.041 0.000 1.164 298 D HN 0.524 nan 8.370 nan 0.000 0.467 299 L N 3.636 124.822 121.223 -0.062 0.000 2.082 299 L HA -0.246 4.094 4.340 0.000 0.000 0.223 299 L C 1.940 178.738 176.870 -0.120 0.000 1.086 299 L CA 2.627 57.421 54.840 -0.077 0.000 0.793 299 L CB -0.978 41.045 42.059 -0.061 0.000 0.896 299 L HN 0.811 nan 8.230 nan 0.000 0.441 300 T N -4.277 110.201 114.554 -0.126 0.000 3.287 300 T HA 0.202 4.552 4.350 0.000 0.000 0.253 300 T C 0.438 174.997 174.700 -0.235 0.000 0.975 300 T CA -0.159 61.829 62.100 -0.186 0.000 0.912 300 T CB -0.660 68.133 68.868 -0.126 0.000 1.071 300 T HN 0.200 nan 8.240 nan 0.000 0.578 301 T N 2.085 116.513 114.554 -0.211 0.000 2.779 301 T HA 0.508 4.858 4.350 0.000 0.000 0.280 301 T C -0.610 173.979 174.700 -0.184 0.000 0.987 301 T CA -0.504 61.500 62.100 -0.160 0.000 0.966 301 T CB 0.632 69.463 68.868 -0.061 0.000 0.933 301 T HN 0.231 nan 8.240 nan 0.000 0.442 302 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 302 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 302 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 302 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 302 Y HN 0.000 nan 8.280 nan 0.000 0.758