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 1m1t_1_A DATA FIRST_RESID 1 DATA SEQUENCE STPSIVIASA ARTAVGSFNG AFANTPAHEL GATVISAVLE RAGVAAGEVN DATA SEQUENCE EVILGQVLPA GEGANPARQA AMKAGVPQEA TAWGMNQLCG SGLRAVALGM DATA SEQUENCE QQIATGDASI IVAGGMESMS MAPHCAHLRG GVKMGDFKMI DTMIKDGLTD DATA SEQUENCE AFYGYHMGTT AENVAKQWQL SRDEQDAFAV ASQNKAEAAQ KDGRFKDEIV DATA SEQUENCE PFIVKGRKGD ITVDADEYIR HGATLDSMAK LRPAFDKEGT VTAGNASGLN DATA SEQUENCE DGAAAALLMS EAEASRRGIQ PLGRIVSWAT VGVDPKVMGT GPIPASRKAL DATA SEQUENCE ERAGWKIGDL DLVEANEAFA AQACAVNKDL GWDPSIVNVN GGAIAIGHPI DATA SEQUENCE GASGARILNT LLFEMKRRGA RKGLATLCIG GGMGVAMCIE SL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.607 174.600 0.012 0.000 1.055 1 S CA 0.000 58.207 58.200 0.012 0.000 1.107 1 S CB 0.000 63.207 63.200 0.011 0.000 0.593 2 T N 4.401 118.963 114.554 0.013 0.000 2.807 2 T HA 0.679 5.026 4.350 -0.006 0.000 0.279 2 T C -2.557 172.153 174.700 0.016 0.000 0.993 2 T CA -1.071 61.037 62.100 0.013 0.000 0.970 2 T CB 1.001 69.876 68.868 0.011 0.000 0.950 2 T HN 0.638 nan 8.240 nan 0.000 0.441 3 P HA 0.030 nan 4.420 nan 0.000 0.262 3 P C -0.769 176.542 177.300 0.020 0.000 1.151 3 P CA 0.242 63.354 63.100 0.020 0.000 0.757 3 P CB 0.287 32.002 31.700 0.025 0.000 0.754 4 S N 2.719 118.429 115.700 0.018 0.000 2.659 4 S HA 0.539 5.006 4.470 -0.006 0.000 0.312 4 S C -0.598 174.011 174.600 0.015 0.000 1.114 4 S CA -0.712 57.498 58.200 0.018 0.000 1.063 4 S CB 0.066 63.277 63.200 0.018 0.000 0.996 4 S HN 0.163 nan 8.310 nan 0.000 0.478 5 I N 5.141 125.720 120.570 0.015 0.000 2.392 5 I HA 0.501 4.667 4.170 -0.006 0.000 0.295 5 I C 0.075 176.195 176.117 0.006 0.000 0.985 5 I CA -0.481 60.823 61.300 0.008 0.000 1.221 5 I CB 1.875 39.877 38.000 0.003 0.000 1.366 5 I HN 0.523 nan 8.210 nan 0.000 0.467 6 V N 4.110 124.025 119.914 0.001 0.000 3.019 6 V HA 0.639 4.755 4.120 -0.006 0.000 0.317 6 V C -0.245 175.841 176.094 -0.012 0.000 1.094 6 V CA -0.841 61.458 62.300 -0.002 0.000 1.000 6 V CB 1.908 33.731 31.823 0.000 0.000 1.060 6 V HN 0.478 nan 8.190 nan 0.000 0.443 7 I N 2.751 123.309 120.570 -0.019 0.000 2.287 7 I HA 0.455 4.621 4.170 -0.006 0.000 0.290 7 I C 1.407 177.502 176.117 -0.035 0.000 1.069 7 I CA -0.007 61.275 61.300 -0.031 0.000 1.237 7 I CB 1.274 39.249 38.000 -0.042 0.000 1.418 7 I HN 0.894 nan 8.210 nan 0.000 0.481 8 A N 4.692 127.498 122.820 -0.023 0.000 1.929 8 A HA 0.021 4.338 4.320 -0.006 0.000 0.216 8 A C 1.017 178.590 177.584 -0.020 0.000 1.176 8 A CA 1.306 53.333 52.037 -0.017 0.000 0.628 8 A CB -0.086 18.911 19.000 -0.005 0.000 0.816 8 A HN 0.686 nan 8.150 nan 0.000 0.444 9 S N -3.510 112.182 115.700 -0.014 0.000 2.588 9 S HA 0.783 5.249 4.470 -0.006 0.000 0.269 9 S C -0.698 173.921 174.600 0.031 0.000 1.157 9 S CA -0.128 58.082 58.200 0.016 0.000 0.824 9 S CB 1.285 64.515 63.200 0.051 0.000 1.126 9 S HN 1.648 nan 8.310 nan 0.000 0.464 10 A N 0.222 123.117 122.820 0.125 0.000 2.602 10 A HA 1.064 5.381 4.320 -0.006 0.000 0.290 10 A C -0.781 176.991 177.584 0.313 0.000 1.114 10 A CA -0.528 51.617 52.037 0.179 0.000 0.683 10 A CB 0.917 20.003 19.000 0.144 0.000 1.281 10 A HN 2.446 nan 8.150 nan 0.000 0.416 11 A N 0.167 123.110 122.820 0.205 0.000 2.597 11 A HA 0.840 5.157 4.320 -0.006 0.000 0.292 11 A C -0.824 176.806 177.584 0.078 0.000 1.057 11 A CA -0.143 51.976 52.037 0.136 0.000 0.674 11 A CB 1.146 20.194 19.000 0.080 0.000 1.278 11 A HN 1.952 nan 8.150 nan 0.000 0.416 12 R N -0.366 120.157 120.500 0.039 0.000 2.740 12 R HA 0.796 5.132 4.340 -0.006 0.000 0.273 12 R C -0.227 176.081 176.300 0.012 0.000 0.998 12 R CA -0.019 56.091 56.100 0.017 0.000 0.900 12 R CB 1.310 31.620 30.300 0.017 0.000 1.223 12 R HN 0.987 nan 8.270 nan 0.000 0.466 13 T N -0.338 114.215 114.554 -0.000 0.000 2.860 13 T HA 0.478 4.825 4.350 -0.006 0.000 0.299 13 T C 0.887 175.632 174.700 0.076 0.000 1.045 13 T CA -0.266 61.858 62.100 0.038 0.000 1.071 13 T CB 0.923 69.745 68.868 -0.076 0.000 0.985 13 T HN 0.814 nan 8.240 nan 0.000 0.537 14 A N 1.634 124.540 122.820 0.143 0.000 2.615 14 A HA 0.370 4.686 4.320 -0.006 0.000 0.230 14 A C 0.424 178.111 177.584 0.172 0.000 1.062 14 A CA -0.443 51.665 52.037 0.118 0.000 0.758 14 A CB -0.345 18.729 19.000 0.123 0.000 0.995 14 A HN 0.927 nan 8.150 nan 0.000 0.511 15 V N 2.605 122.551 119.914 0.053 0.000 2.364 15 V HA 0.480 4.596 4.120 -0.006 0.000 0.272 15 V C 1.160 177.249 176.094 -0.008 0.000 1.036 15 V CA 0.161 62.492 62.300 0.053 0.000 0.880 15 V CB 0.714 32.536 31.823 -0.002 0.000 0.991 15 V HN 1.144 nan 8.190 nan 0.000 0.460 16 G N 3.523 112.301 108.800 -0.035 0.000 2.476 16 G HA2 0.398 4.355 3.960 -0.006 0.000 0.269 16 G HA3 0.398 4.355 3.960 -0.006 0.000 0.269 16 G C 0.058 174.904 174.900 -0.090 0.000 1.195 16 G CA -0.264 44.682 45.100 -0.256 0.000 0.843 16 G HN 0.631 nan 8.290 nan 0.000 0.545 17 S N -0.057 115.599 115.700 -0.072 0.000 2.592 17 S HA 0.254 4.720 4.470 -0.006 0.000 0.271 17 S C -0.034 174.606 174.600 0.067 0.000 1.326 17 S CA -0.445 57.769 58.200 0.023 0.000 1.024 17 S CB 0.697 63.957 63.200 0.100 0.000 0.921 17 S HN 0.409 nan 8.310 nan 0.000 0.527 18 F N 3.893 123.785 119.950 -0.095 0.000 2.580 18 F HA -0.056 4.467 4.527 -0.006 0.000 0.398 18 F C 1.161 176.947 175.800 -0.023 0.000 1.023 18 F CA 0.039 58.005 58.000 -0.056 0.000 1.188 18 F CB -0.750 38.221 39.000 -0.049 0.000 1.005 18 F HN 0.645 nan 8.300 nan 0.000 0.546 19 N N 2.556 121.029 118.700 -0.377 0.000 2.708 19 N HA -0.210 4.526 4.740 -0.006 0.000 0.249 19 N C 0.469 175.893 175.510 -0.143 0.000 1.097 19 N CA 0.954 53.810 53.050 -0.322 0.000 0.710 19 N CB -1.326 36.891 38.487 -0.449 0.000 1.032 19 N HN 0.798 nan 8.380 nan 0.000 0.551 20 G N -0.249 108.493 108.800 -0.096 0.000 3.365 20 G HA2 0.567 4.523 3.960 -0.006 0.000 0.185 20 G HA3 0.567 4.523 3.960 -0.006 0.000 0.185 20 G C 1.137 175.960 174.900 -0.128 0.000 1.565 20 G CA 0.480 45.523 45.100 -0.095 0.000 0.984 20 G HN 0.281 nan 8.290 nan 0.000 0.604 21 A N -0.616 122.054 122.820 -0.251 0.000 1.940 21 A HA 0.104 4.420 4.320 -0.006 0.000 0.219 21 A C 1.511 178.981 177.584 -0.190 0.000 1.176 21 A CA 1.456 53.288 52.037 -0.341 0.000 0.631 21 A CB -0.469 18.143 19.000 -0.647 0.000 0.814 21 A HN 0.349 nan 8.150 nan 0.000 0.446 22 F N -0.919 119.015 119.950 -0.027 0.000 2.684 22 F HA 0.507 5.030 4.527 -0.006 0.000 0.298 22 F C 1.948 177.709 175.800 -0.064 0.000 1.120 22 F CA -0.888 57.074 58.000 -0.063 0.000 1.332 22 F CB -1.010 37.904 39.000 -0.144 0.000 0.986 22 F HN 0.208 nan 8.300 nan 0.000 0.524 23 A N 0.464 123.325 122.820 0.068 0.000 1.986 23 A HA -0.208 4.108 4.320 -0.006 0.000 0.220 23 A C 1.767 179.351 177.584 0.001 0.000 1.171 23 A CA 1.881 53.912 52.037 -0.010 0.000 0.640 23 A CB -0.369 18.597 19.000 -0.056 0.000 0.811 23 A HN 0.382 nan 8.150 nan 0.000 0.451 24 N N -0.593 118.128 118.700 0.034 0.000 2.351 24 N HA 0.086 4.822 4.740 -0.006 0.000 0.254 24 N C -0.989 174.539 175.510 0.029 0.000 1.241 24 N CA 0.110 53.175 53.050 0.023 0.000 0.883 24 N CB 0.888 39.387 38.487 0.020 0.000 1.202 24 N HN 0.202 nan 8.380 nan 0.000 0.512 25 T N 2.482 117.054 114.554 0.029 0.000 2.743 25 T HA 0.331 4.678 4.350 -0.006 0.000 0.292 25 T C -2.544 172.083 174.700 -0.122 0.000 0.972 25 T CA -1.314 60.764 62.100 -0.037 0.000 0.967 25 T CB 1.945 70.763 68.868 -0.083 0.000 0.926 25 T HN -0.051 nan 8.240 nan 0.000 0.459 26 P HA 0.137 nan 4.420 nan 0.000 0.265 26 P C 0.676 177.817 177.300 -0.265 0.000 1.193 26 P CA -0.121 62.868 63.100 -0.185 0.000 0.765 26 P CB 0.472 32.003 31.700 -0.281 0.000 0.823 27 A N 4.269 127.000 122.820 -0.149 0.000 1.927 27 A HA -0.271 4.046 4.320 -0.006 0.000 0.220 27 A C 1.998 179.496 177.584 -0.144 0.000 1.185 27 A CA 2.025 53.972 52.037 -0.149 0.000 0.639 27 A CB -1.743 17.219 19.000 -0.064 0.000 0.820 27 A HN 0.811 nan 8.150 nan 0.000 0.451 28 H N -0.890 118.133 119.070 -0.079 0.000 2.422 28 H HA -0.080 4.472 4.556 -0.006 0.000 0.298 28 H C 1.579 176.879 175.328 -0.048 0.000 1.098 28 H CA 1.489 57.502 56.048 -0.058 0.000 1.315 28 H CB -0.401 29.342 29.762 -0.032 0.000 1.382 28 H HN 0.653 nan 8.280 nan 0.000 0.523 29 E N 0.934 120.853 120.200 -0.468 0.000 2.072 29 E HA -0.065 4.281 4.350 -0.006 0.000 0.191 29 E C 2.653 179.209 176.600 -0.073 0.000 0.985 29 E CA 0.980 57.258 56.400 -0.203 0.000 0.801 29 E CB 0.088 29.688 29.700 -0.166 0.000 0.750 29 E HN 0.452 nan 8.360 nan 0.000 0.452 30 L N 0.161 121.158 121.223 -0.376 0.000 2.083 30 L HA -0.095 4.242 4.340 -0.006 0.000 0.209 30 L C 2.552 179.300 176.870 -0.203 0.000 1.083 30 L CA 1.215 55.739 54.840 -0.525 0.000 0.752 30 L CB -0.573 41.062 42.059 -0.707 0.000 0.899 30 L HN 0.208 nan 8.230 nan 0.000 0.433 31 G N -0.559 108.163 108.800 -0.130 0.000 2.421 31 G HA2 -0.120 3.837 3.960 -0.006 0.000 0.217 31 G HA3 -0.120 3.837 3.960 -0.006 0.000 0.217 31 G C 1.787 176.679 174.900 -0.013 0.000 1.143 31 G CA 0.669 45.731 45.100 -0.064 0.000 0.784 31 G HN 0.431 nan 8.290 nan 0.000 0.541 32 A N 0.381 123.214 122.820 0.022 0.000 1.930 32 A HA 0.015 4.331 4.320 -0.006 0.000 0.217 32 A C 2.492 180.106 177.584 0.051 0.000 1.175 32 A CA 2.315 54.381 52.037 0.048 0.000 0.627 32 A CB -0.846 18.201 19.000 0.077 0.000 0.815 32 A HN 0.260 nan 8.150 nan 0.000 0.443 33 T N -0.444 114.163 114.554 0.088 0.000 2.788 33 T HA -0.097 4.249 4.350 -0.006 0.000 0.268 33 T C 1.858 176.593 174.700 0.058 0.000 1.044 33 T CA 1.536 63.694 62.100 0.096 0.000 1.139 33 T CB -0.292 68.719 68.868 0.239 0.000 0.867 33 T HN 0.153 nan 8.240 nan 0.000 0.454 34 V N 1.289 121.222 119.914 0.032 0.000 2.358 34 V HA -0.095 4.021 4.120 -0.006 0.000 0.246 34 V C 2.351 178.454 176.094 0.016 0.000 1.047 34 V CA 1.290 63.600 62.300 0.016 0.000 1.035 34 V CB -0.544 31.273 31.823 -0.010 0.000 0.658 34 V HN 0.488 nan 8.190 nan 0.000 0.452 35 I N 0.125 120.700 120.570 0.008 0.000 2.151 35 I HA -0.271 3.895 4.170 -0.006 0.000 0.243 35 I C 2.547 178.673 176.117 0.014 0.000 1.080 35 I CA 1.851 63.154 61.300 0.006 0.000 1.339 35 I CB -0.481 37.520 38.000 0.001 0.000 1.039 35 I HN 0.261 nan 8.210 nan 0.000 0.409 36 S N 0.566 116.277 115.700 0.019 0.000 2.399 36 S HA -0.118 4.348 4.470 -0.006 0.000 0.231 36 S C 2.198 176.811 174.600 0.021 0.000 1.022 36 S CA 1.218 59.429 58.200 0.018 0.000 0.983 36 S CB -0.294 62.915 63.200 0.015 0.000 0.803 36 S HN 0.555 nan 8.310 nan 0.000 0.480 37 A N 1.494 124.331 122.820 0.028 0.000 1.897 37 A HA -0.024 4.292 4.320 -0.006 0.000 0.215 37 A C 2.422 180.032 177.584 0.044 0.000 1.181 37 A CA 1.527 53.585 52.037 0.034 0.000 0.620 37 A CB -0.952 18.071 19.000 0.038 0.000 0.821 37 A HN 0.519 nan 8.150 nan 0.000 0.443 38 V N -2.678 117.262 119.914 0.042 0.000 2.515 38 V HA -0.136 3.981 4.120 -0.006 0.000 0.250 38 V C 2.139 178.254 176.094 0.036 0.000 1.058 38 V CA 1.550 63.879 62.300 0.047 0.000 1.064 38 V CB -0.901 30.944 31.823 0.037 0.000 0.675 38 V HN 0.244 nan 8.190 nan 0.000 0.461 39 L N 0.655 121.894 121.223 0.026 0.000 2.005 39 L HA -0.007 4.329 4.340 -0.006 0.000 0.207 39 L C 2.721 179.605 176.870 0.023 0.000 1.072 39 L CA 2.095 56.947 54.840 0.020 0.000 0.744 39 L CB -1.341 40.726 42.059 0.015 0.000 0.895 39 L HN 0.401 nan 8.230 nan 0.000 0.433 40 E N -0.928 119.287 120.200 0.024 0.000 2.110 40 E HA -0.213 4.134 4.350 -0.006 0.000 0.193 40 E C 2.287 178.906 176.600 0.033 0.000 0.988 40 E CA 1.029 57.443 56.400 0.024 0.000 0.804 40 E CB 0.032 29.744 29.700 0.021 0.000 0.745 40 E HN 0.332 nan 8.360 nan 0.000 0.458 41 R N -0.183 120.344 120.500 0.045 0.000 2.115 41 R HA -0.021 4.315 4.340 -0.006 0.000 0.230 41 R C 2.049 178.381 176.300 0.053 0.000 1.111 41 R CA 1.127 57.265 56.100 0.063 0.000 0.976 41 R CB -0.020 30.341 30.300 0.102 0.000 0.870 41 R HN 0.066 nan 8.270 nan 0.000 0.445 42 A N -0.335 122.509 122.820 0.041 0.000 2.132 42 A HA 0.237 4.553 4.320 -0.006 0.000 0.213 42 A C 1.456 179.054 177.584 0.022 0.000 1.154 42 A CA 0.720 52.775 52.037 0.029 0.000 0.753 42 A CB -0.016 18.998 19.000 0.023 0.000 0.826 42 A HN 0.400 nan 8.150 nan 0.000 0.469 43 G N -1.264 107.550 108.800 0.022 0.000 2.147 43 G HA2 -0.166 3.790 3.960 -0.006 0.000 0.244 43 G HA3 -0.166 3.790 3.960 -0.006 0.000 0.244 43 G C 0.036 174.944 174.900 0.014 0.000 1.005 43 G CA 0.211 45.322 45.100 0.017 0.000 0.713 43 G HN 0.847 nan 8.290 nan 0.000 0.515 44 V N 0.442 120.364 119.914 0.014 0.000 2.472 44 V HA 0.813 4.929 4.120 -0.006 0.000 0.290 44 V C 0.810 176.910 176.094 0.011 0.000 1.037 44 V CA -0.348 61.959 62.300 0.011 0.000 0.908 44 V CB 1.657 33.486 31.823 0.010 0.000 0.985 44 V HN 1.069 nan 8.190 nan 0.000 0.454 45 A N 3.262 126.087 122.820 0.009 0.000 2.316 45 A HA 0.704 5.020 4.320 -0.006 0.000 0.284 45 A C 1.447 179.036 177.584 0.008 0.000 1.115 45 A CA 0.210 52.252 52.037 0.008 0.000 0.812 45 A CB 0.853 19.857 19.000 0.007 0.000 1.064 45 A HN 1.338 nan 8.150 nan 0.000 0.489 46 A N 2.243 125.067 122.820 0.007 0.000 1.958 46 A HA -0.059 4.257 4.320 -0.006 0.000 0.221 46 A C 2.228 179.816 177.584 0.007 0.000 1.178 46 A CA 2.552 54.593 52.037 0.007 0.000 0.642 46 A CB -1.314 17.690 19.000 0.007 0.000 0.816 46 A HN 1.571 nan 8.150 nan 0.000 0.453 47 G N -0.403 108.401 108.800 0.007 0.000 2.475 47 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.220 47 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.220 47 G C 1.285 176.190 174.900 0.008 0.000 1.125 47 G CA 1.041 46.145 45.100 0.007 0.000 0.755 47 G HN 0.740 nan 8.290 nan 0.000 0.565 48 E N -0.337 119.867 120.200 0.007 0.000 2.481 48 E HA 0.135 4.481 4.350 -0.006 0.000 0.195 48 E C 0.248 176.853 176.600 0.008 0.000 1.047 48 E CA -0.420 55.985 56.400 0.008 0.000 0.867 48 E CB 0.490 30.195 29.700 0.007 0.000 0.858 48 E HN 0.216 nan 8.360 nan 0.000 0.513 49 V N 2.084 122.003 119.914 0.008 0.000 2.614 49 V HA -0.017 4.100 4.120 -0.006 0.000 0.291 49 V C 0.723 176.824 176.094 0.012 0.000 1.049 49 V CA 0.302 62.606 62.300 0.007 0.000 1.038 49 V CB 1.227 33.052 31.823 0.003 0.000 0.980 49 V HN 0.175 nan 8.190 nan 0.000 0.481 50 N N 2.465 121.175 118.700 0.016 0.000 2.436 50 N HA 0.138 4.874 4.740 -0.006 0.000 0.178 50 N C 0.282 175.815 175.510 0.038 0.000 1.026 50 N CA 0.126 53.191 53.050 0.025 0.000 0.880 50 N CB 0.632 39.136 38.487 0.028 0.000 1.061 50 N HN 0.796 nan 8.380 nan 0.000 0.434 51 E N -0.008 120.212 120.200 0.033 0.000 2.390 51 E HA 0.432 4.779 4.350 -0.006 0.000 0.277 51 E C -1.881 174.710 176.600 -0.016 0.000 0.939 51 E CA -0.611 55.815 56.400 0.043 0.000 0.769 51 E CB 2.213 31.980 29.700 0.110 0.000 1.251 51 E HN -0.272 nan 8.360 nan 0.000 0.450 52 V N 4.515 124.399 119.914 -0.049 0.000 2.487 52 V HA 0.482 4.598 4.120 -0.006 0.000 0.298 52 V C -0.450 175.470 176.094 -0.290 0.000 1.028 52 V CA -0.539 61.687 62.300 -0.124 0.000 0.860 52 V CB 1.400 33.174 31.823 -0.083 0.000 0.991 52 V HN 0.551 nan 8.190 nan 0.000 0.427 53 I N 6.303 126.629 120.570 -0.406 0.000 2.410 53 I HA 0.511 4.677 4.170 -0.006 0.000 0.286 53 I C -0.930 174.894 176.117 -0.489 0.000 1.009 53 I CA -0.352 60.501 61.300 -0.745 0.000 1.111 53 I CB 1.646 39.111 38.000 -0.892 0.000 1.262 53 I HN 0.336 nan 8.210 nan 0.000 0.443 54 L N 5.761 126.731 121.223 -0.422 0.000 2.406 54 L HA 0.538 4.874 4.340 -0.006 0.000 0.270 54 L C 0.542 177.299 176.870 -0.188 0.000 0.982 54 L CA -0.576 54.121 54.840 -0.238 0.000 0.843 54 L CB 1.947 43.914 42.059 -0.154 0.000 1.225 54 L HN 0.669 nan 8.230 nan 0.000 0.412 55 G N 2.183 110.889 108.800 -0.158 0.000 2.441 55 G HA2 0.379 4.335 3.960 -0.006 0.000 0.243 55 G HA3 0.379 4.335 3.960 -0.006 0.000 0.243 55 G C -0.708 174.147 174.900 -0.076 0.000 1.281 55 G CA 0.071 45.109 45.100 -0.103 0.000 0.854 55 G HN 0.633 nan 8.290 nan 0.000 0.560 56 Q N 1.625 121.396 119.800 -0.049 0.000 2.443 56 Q HA 0.213 4.549 4.340 -0.006 0.000 0.241 56 Q C -0.510 175.476 176.000 -0.024 0.000 0.880 56 Q CA -0.677 55.102 55.803 -0.040 0.000 0.974 56 Q CB 1.639 30.357 28.738 -0.033 0.000 1.482 56 Q HN 0.314 nan 8.270 nan 0.000 0.448 57 V N 4.031 123.925 119.914 -0.034 0.000 2.992 57 V HA 0.090 4.206 4.120 -0.006 0.000 0.250 57 V C 0.690 176.772 176.094 -0.021 0.000 1.090 57 V CA 0.728 63.012 62.300 -0.026 0.000 1.101 57 V CB 0.224 32.022 31.823 -0.041 0.000 0.743 57 V HN 0.672 nan 8.190 nan 0.000 0.468 58 L N 2.299 123.509 121.223 -0.021 0.000 2.679 58 L HA 0.327 4.663 4.340 -0.006 0.000 0.238 58 L C -1.732 175.139 176.870 0.002 0.000 1.330 58 L CA -0.730 54.104 54.840 -0.010 0.000 0.935 58 L CB 1.087 43.140 42.059 -0.011 0.000 1.243 58 L HN 0.156 nan 8.230 nan 0.000 0.484 59 P HA 0.053 nan 4.420 nan 0.000 0.255 59 P C 0.706 178.020 177.300 0.023 0.000 1.248 59 P CA 0.074 63.184 63.100 0.017 0.000 0.807 59 P CB 0.429 32.139 31.700 0.017 0.000 1.150 60 A N 0.844 123.677 122.820 0.021 0.000 2.573 60 A HA 0.355 4.671 4.320 -0.006 0.000 0.250 60 A C 1.599 179.203 177.584 0.034 0.000 1.049 60 A CA 0.954 53.006 52.037 0.026 0.000 0.767 60 A CB -1.290 17.724 19.000 0.024 0.000 0.965 60 A HN 0.406 nan 8.150 nan 0.000 0.514 61 G N 1.591 110.411 108.800 0.034 0.000 2.199 61 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.254 61 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.254 61 G C 0.709 175.634 174.900 0.042 0.000 0.982 61 G CA 0.760 45.883 45.100 0.038 0.000 0.632 61 G HN 0.900 nan 8.290 nan 0.000 0.529 62 E N 0.562 120.788 120.200 0.044 0.000 2.502 62 E HA 0.415 4.761 4.350 -0.006 0.000 0.194 62 E C 1.348 177.969 176.600 0.035 0.000 1.062 62 E CA 0.959 57.397 56.400 0.064 0.000 0.867 62 E CB -0.198 29.553 29.700 0.086 0.000 0.888 62 E HN 1.731 nan 8.360 nan 0.000 0.510 63 G N 0.117 108.927 108.800 0.016 0.000 2.707 63 G HA2 -0.126 3.830 3.960 -0.006 0.000 0.686 63 G HA3 -0.126 3.830 3.960 -0.006 0.000 0.686 63 G C -0.271 174.618 174.900 -0.018 0.000 1.315 63 G CA -0.633 44.463 45.100 -0.008 0.000 0.832 63 G HN 0.392 nan 8.290 nan 0.000 0.573 64 A N 0.672 123.479 122.820 -0.022 0.000 2.548 64 A HA 0.499 4.815 4.320 -0.006 0.000 0.247 64 A C 1.238 178.808 177.584 -0.024 0.000 1.067 64 A CA 1.500 53.528 52.037 -0.015 0.000 0.757 64 A CB -0.181 18.811 19.000 -0.014 0.000 0.996 64 A HN 2.600 nan 8.150 nan 0.000 0.504 65 N N 2.132 120.829 118.700 -0.005 0.000 2.642 65 N HA -0.128 4.609 4.740 -0.006 0.000 0.269 65 N C -1.826 173.668 175.510 -0.026 0.000 1.073 65 N CA 0.799 53.851 53.050 0.005 0.000 0.748 65 N CB -0.559 37.941 38.487 0.022 0.000 0.894 65 N HN 0.386 nan 8.380 nan 0.000 0.548 66 P HA -0.202 nan 4.420 nan 0.000 0.217 66 P C 1.200 178.484 177.300 -0.028 0.000 1.151 66 P CA 2.353 65.428 63.100 -0.041 0.000 0.849 66 P CB -0.035 31.678 31.700 0.021 0.000 0.787 67 A N -0.288 122.522 122.820 -0.017 0.000 1.883 67 A HA -0.259 4.057 4.320 -0.006 0.000 0.217 67 A C 2.404 179.973 177.584 -0.025 0.000 1.186 67 A CA 2.259 54.278 52.037 -0.030 0.000 0.624 67 A CB -1.161 17.806 19.000 -0.054 0.000 0.822 67 A HN 0.039 nan 8.150 nan 0.000 0.444 68 R N 0.125 120.617 120.500 -0.014 0.000 2.096 68 R HA -0.127 4.209 4.340 -0.006 0.000 0.235 68 R C 2.235 178.508 176.300 -0.045 0.000 1.127 68 R CA 2.041 58.133 56.100 -0.014 0.000 0.968 68 R CB -0.604 29.697 30.300 0.002 0.000 0.861 68 R HN 0.726 nan 8.270 nan 0.000 0.440 69 Q N -0.398 119.340 119.800 -0.104 0.000 2.061 69 Q HA -0.146 4.190 4.340 -0.006 0.000 0.204 69 Q C 2.173 178.135 176.000 -0.064 0.000 0.984 69 Q CA 1.756 57.443 55.803 -0.193 0.000 0.846 69 Q CB -0.336 28.065 28.738 -0.562 0.000 0.902 69 Q HN 0.463 nan 8.270 nan 0.000 0.421 70 A N 1.493 124.320 122.820 0.011 0.000 1.883 70 A HA -0.171 4.145 4.320 -0.006 0.000 0.217 70 A C 2.381 179.987 177.584 0.037 0.000 1.186 70 A CA 1.831 53.916 52.037 0.080 0.000 0.624 70 A CB -0.933 18.102 19.000 0.058 0.000 0.822 70 A HN 0.414 nan 8.150 nan 0.000 0.444 71 A N -0.981 121.843 122.820 0.008 0.000 1.877 71 A HA -0.135 4.182 4.320 -0.006 0.000 0.216 71 A C 2.191 179.781 177.584 0.010 0.000 1.186 71 A CA 2.088 54.127 52.037 0.003 0.000 0.620 71 A CB -0.522 18.476 19.000 -0.004 0.000 0.822 71 A HN 0.421 nan 8.150 nan 0.000 0.443 72 M N -0.610 118.994 119.600 0.005 0.000 2.108 72 M HA -0.150 4.326 4.480 -0.006 0.000 0.261 72 M C 2.063 178.374 176.300 0.018 0.000 1.066 72 M CA 2.091 57.395 55.300 0.006 0.000 1.107 72 M CB -1.088 31.508 32.600 -0.007 0.000 1.356 72 M HN 0.459 nan 8.290 nan 0.000 0.406 73 K N 0.651 121.072 120.400 0.036 0.000 2.057 73 K HA 0.005 4.321 4.320 -0.006 0.000 0.207 73 K C 1.722 178.345 176.600 0.038 0.000 1.049 73 K CA 1.663 57.983 56.287 0.054 0.000 0.931 73 K CB -0.419 32.147 32.500 0.110 0.000 0.714 73 K HN 0.236 nan 8.250 nan 0.000 0.440 74 A N -0.656 122.184 122.820 0.033 0.000 2.239 74 A HA 0.229 4.545 4.320 -0.006 0.000 0.209 74 A C 1.421 179.014 177.584 0.015 0.000 1.171 74 A CA 0.956 53.006 52.037 0.023 0.000 0.768 74 A CB -0.708 18.304 19.000 0.021 0.000 0.790 74 A HN 0.579 nan 8.150 nan 0.000 0.478 75 G N -1.719 107.090 108.800 0.014 0.000 2.157 75 G HA2 -0.202 3.754 3.960 -0.006 0.000 0.248 75 G HA3 -0.202 3.754 3.960 -0.006 0.000 0.248 75 G C 0.208 175.113 174.900 0.009 0.000 0.979 75 G CA 0.042 45.148 45.100 0.010 0.000 0.650 75 G HN 0.780 nan 8.290 nan 0.000 0.529 76 V N 3.209 123.128 119.914 0.009 0.000 2.599 76 V HA 0.283 4.399 4.120 -0.006 0.000 0.300 76 V C -0.615 175.484 176.094 0.008 0.000 1.034 76 V CA -0.398 61.907 62.300 0.008 0.000 1.115 76 V CB 0.779 32.605 31.823 0.006 0.000 0.934 76 V HN 0.332 nan 8.190 nan 0.000 0.485 77 P HA 0.066 nan 4.420 nan 0.000 0.272 77 P C 0.409 177.715 177.300 0.010 0.000 1.230 77 P CA -0.345 62.760 63.100 0.008 0.000 0.788 77 P CB 0.509 32.214 31.700 0.009 0.000 0.949 78 Q N 0.457 120.262 119.800 0.008 0.000 2.364 78 Q HA -0.167 4.169 4.340 -0.006 0.000 0.207 78 Q C 0.742 176.749 176.000 0.011 0.000 0.970 78 Q CA 1.489 57.297 55.803 0.008 0.000 0.888 78 Q CB -0.390 28.351 28.738 0.006 0.000 0.951 78 Q HN 0.380 nan 8.270 nan 0.000 0.469 79 E N 1.411 121.617 120.200 0.011 0.000 2.285 79 E HA 0.131 4.477 4.350 -0.006 0.000 0.194 79 E C 0.531 177.141 176.600 0.018 0.000 0.997 79 E CA 0.694 57.101 56.400 0.012 0.000 0.845 79 E CB 0.082 29.788 29.700 0.010 0.000 0.782 79 E HN 0.510 nan 8.360 nan 0.000 0.491 80 A N 0.674 123.506 122.820 0.020 0.000 2.310 80 A HA 0.451 4.767 4.320 -0.006 0.000 0.260 80 A C 0.624 178.231 177.584 0.039 0.000 1.112 80 A CA 0.113 52.167 52.037 0.028 0.000 0.804 80 A CB 0.158 19.173 19.000 0.024 0.000 1.081 80 A HN 0.194 nan 8.150 nan 0.000 0.499 81 T N -2.943 111.648 114.554 0.061 0.000 2.907 81 T HA 0.838 5.184 4.350 -0.006 0.000 0.290 81 T C -0.505 174.272 174.700 0.128 0.000 1.066 81 T CA -0.131 62.026 62.100 0.095 0.000 1.012 81 T CB 1.752 70.689 68.868 0.115 0.000 1.184 81 T HN 2.168 nan 8.240 nan 0.000 0.522 82 A N 0.969 123.900 122.820 0.186 0.000 2.594 82 A HA 0.756 5.072 4.320 -0.006 0.000 0.296 82 A C -1.844 175.930 177.584 0.317 0.000 1.061 82 A CA -1.090 51.045 52.037 0.163 0.000 0.689 82 A CB 1.307 20.335 19.000 0.048 0.000 1.280 82 A HN 1.223 nan 8.150 nan 0.000 0.406 83 W N 0.760 122.047 121.300 -0.021 0.000 3.137 83 W HA 0.719 5.377 4.660 -0.003 0.000 0.324 83 W C -0.317 176.189 176.519 -0.022 0.000 1.253 83 W CA -0.907 56.425 57.345 -0.021 0.000 1.183 83 W CB 0.928 30.375 29.460 -0.021 0.000 1.424 83 W HN 1.303 nan 8.180 nan 0.000 0.566 84 G N 1.503 110.428 108.800 0.208 0.000 2.410 84 G HA2 0.775 4.732 3.960 -0.006 0.000 0.330 84 G HA3 0.775 4.732 3.960 -0.006 0.000 0.330 84 G C -1.086 173.923 174.900 0.180 0.000 1.142 84 G CA -0.928 44.209 45.100 0.063 0.000 0.902 84 G HN 0.566 nan 8.290 nan 0.000 0.491 85 M N -0.250 119.386 119.600 0.060 0.000 2.618 85 M HA 0.649 5.125 4.480 -0.006 0.000 0.281 85 M C -1.349 174.981 176.300 0.051 0.000 1.267 85 M CA -1.383 53.992 55.300 0.126 0.000 0.845 85 M CB 2.211 34.939 32.600 0.214 0.000 1.732 85 M HN 0.305 nan 8.290 nan 0.000 0.461 86 N N 0.837 119.577 118.700 0.067 0.000 2.609 86 N HA 0.301 5.038 4.740 -0.006 0.000 0.268 86 N C -1.789 173.753 175.510 0.052 0.000 1.106 86 N CA -0.051 53.025 53.050 0.042 0.000 0.823 86 N CB 1.393 39.901 38.487 0.035 0.000 1.263 86 N HN 0.912 nan 8.380 nan 0.000 0.533 87 Q N 5.232 125.061 119.800 0.048 0.000 2.404 87 Q HA 0.318 4.655 4.340 -0.006 0.000 0.368 87 Q C 0.589 176.624 176.000 0.057 0.000 0.939 87 Q CA -0.326 55.514 55.803 0.062 0.000 1.099 87 Q CB -0.016 28.767 28.738 0.075 0.000 1.284 87 Q HN 0.745 nan 8.270 nan 0.000 0.421 88 L N -1.629 119.619 121.223 0.042 0.000 5.005 88 L HA -0.563 3.773 4.340 -0.006 0.000 0.053 88 L C 1.579 178.466 176.870 0.028 0.000 2.947 88 L CA 1.885 56.743 54.840 0.030 0.000 1.617 88 L CB -1.603 40.485 42.059 0.048 0.000 2.837 88 L HN 0.530 nan 8.230 nan 0.000 0.872 89 C N -0.121 119.218 119.300 0.065 0.000 2.432 89 C HA -0.000 4.456 4.460 -0.006 0.000 0.282 89 C C 2.311 177.364 174.990 0.104 0.000 1.388 89 C CA 0.371 59.453 59.018 0.107 0.000 1.777 89 C CB -1.843 26.038 27.740 0.235 0.000 1.882 89 C HN 0.848 nan 8.230 nan 0.000 0.520 90 G N 0.369 109.221 108.800 0.086 0.000 2.813 90 G HA2 0.014 3.970 3.960 -0.006 0.000 0.209 90 G HA3 0.014 3.970 3.960 -0.006 0.000 0.209 90 G C 1.583 176.511 174.900 0.046 0.000 1.150 90 G CA 0.621 45.770 45.100 0.082 0.000 0.785 90 G HN 0.514 nan 8.290 nan 0.000 0.535 91 S N 0.873 116.587 115.700 0.023 0.000 2.365 91 S HA -0.136 4.331 4.470 -0.006 0.000 0.225 91 S C 2.544 177.121 174.600 -0.037 0.000 1.039 91 S CA 1.466 59.661 58.200 -0.008 0.000 1.033 91 S CB -0.542 62.645 63.200 -0.021 0.000 0.887 91 S HN 0.505 nan 8.310 nan 0.000 0.447 92 G N 1.013 109.794 108.800 -0.032 0.000 2.422 92 G HA2 -0.147 3.810 3.960 -0.006 0.000 0.218 92 G HA3 -0.147 3.810 3.960 -0.006 0.000 0.218 92 G C 1.387 176.262 174.900 -0.042 0.000 1.146 92 G CA 0.797 45.869 45.100 -0.046 0.000 0.769 92 G HN 0.397 nan 8.290 nan 0.000 0.547 93 L N 0.336 121.552 121.223 -0.012 0.000 2.072 93 L HA 0.216 4.552 4.340 -0.006 0.000 0.205 93 L C 2.713 179.546 176.870 -0.062 0.000 1.079 93 L CA 1.555 56.387 54.840 -0.012 0.000 0.752 93 L CB -0.512 41.571 42.059 0.041 0.000 0.906 93 L HN 0.150 nan 8.230 nan 0.000 0.436 94 R N 0.395 120.863 120.500 -0.053 0.000 2.103 94 R HA -0.137 4.199 4.340 -0.006 0.000 0.242 94 R C 2.124 178.304 176.300 -0.199 0.000 1.142 94 R CA 1.817 57.844 56.100 -0.120 0.000 0.960 94 R CB -1.064 29.214 30.300 -0.037 0.000 0.858 94 R HN 0.471 nan 8.270 nan 0.000 0.439 95 A N -0.417 122.305 122.820 -0.163 0.000 1.940 95 A HA -0.116 4.200 4.320 -0.006 0.000 0.219 95 A C 2.369 179.818 177.584 -0.225 0.000 1.176 95 A CA 1.802 53.706 52.037 -0.223 0.000 0.631 95 A CB -0.706 18.151 19.000 -0.239 0.000 0.814 95 A HN 0.189 nan 8.150 nan 0.000 0.446 96 V N -0.167 119.637 119.914 -0.185 0.000 2.295 96 V HA -0.274 3.843 4.120 -0.006 0.000 0.246 96 V C 3.078 179.032 176.094 -0.234 0.000 1.049 96 V CA 2.023 64.222 62.300 -0.168 0.000 1.024 96 V CB -1.345 30.413 31.823 -0.109 0.000 0.648 96 V HN 0.632 nan 8.190 nan 0.000 0.447 97 A N -0.202 122.402 122.820 -0.360 0.000 1.883 97 A HA -0.214 4.103 4.320 -0.006 0.000 0.217 97 A C 2.225 179.507 177.584 -0.503 0.000 1.186 97 A CA 2.090 53.737 52.037 -0.651 0.000 0.624 97 A CB -0.671 17.492 19.000 -1.395 0.000 0.822 97 A HN 0.508 nan 8.150 nan 0.000 0.444 98 L N -0.699 120.303 121.223 -0.368 0.000 2.079 98 L HA -0.160 4.176 4.340 -0.006 0.000 0.210 98 L C 2.811 179.636 176.870 -0.074 0.000 1.081 98 L CA 1.064 55.814 54.840 -0.151 0.000 0.752 98 L CB -0.757 41.284 42.059 -0.030 0.000 0.896 98 L HN 0.516 nan 8.230 nan 0.000 0.433 99 G N -0.476 108.248 108.800 -0.127 0.000 2.421 99 G HA2 -0.306 3.650 3.960 -0.006 0.000 0.216 99 G HA3 -0.306 3.650 3.960 -0.006 0.000 0.216 99 G C 1.593 176.457 174.900 -0.059 0.000 1.171 99 G CA 0.722 45.772 45.100 -0.084 0.000 0.775 99 G HN 0.193 nan 8.290 nan 0.000 0.543 100 M N 0.566 120.108 119.600 -0.097 0.000 2.106 100 M HA -0.134 4.342 4.480 -0.006 0.000 0.259 100 M C 2.452 178.734 176.300 -0.031 0.000 1.068 100 M CA 1.801 57.061 55.300 -0.066 0.000 1.100 100 M CB -0.757 31.782 32.600 -0.101 0.000 1.351 100 M HN 0.354 nan 8.290 nan 0.000 0.404 101 Q N -0.393 119.382 119.800 -0.040 0.000 2.119 101 Q HA -0.188 4.148 4.340 -0.006 0.000 0.201 101 Q C 2.002 178.019 176.000 0.028 0.000 0.972 101 Q CA 1.287 57.095 55.803 0.009 0.000 0.847 101 Q CB -0.152 28.592 28.738 0.010 0.000 0.903 101 Q HN 0.576 nan 8.270 nan 0.000 0.433 102 Q N 0.479 120.300 119.800 0.035 0.000 2.096 102 Q HA -0.153 4.183 4.340 -0.006 0.000 0.204 102 Q C 2.032 178.051 176.000 0.032 0.000 0.982 102 Q CA 1.346 57.177 55.803 0.048 0.000 0.850 102 Q CB -0.302 28.479 28.738 0.072 0.000 0.901 102 Q HN 0.482 nan 8.270 nan 0.000 0.422 103 I N 0.327 120.909 120.570 0.020 0.000 2.333 103 I HA -0.164 4.002 4.170 -0.006 0.000 0.246 103 I C 2.284 178.412 176.117 0.019 0.000 1.106 103 I CA 0.850 62.160 61.300 0.016 0.000 1.411 103 I CB -0.410 37.595 38.000 0.008 0.000 1.082 103 I HN 0.050 nan 8.210 nan 0.000 0.420 104 A N 0.690 123.523 122.820 0.022 0.000 1.972 104 A HA -0.204 4.112 4.320 -0.006 0.000 0.219 104 A C 2.254 179.854 177.584 0.027 0.000 1.169 104 A CA 2.250 54.303 52.037 0.027 0.000 0.635 104 A CB -1.126 17.898 19.000 0.039 0.000 0.810 104 A HN 0.520 nan 8.150 nan 0.000 0.446 105 T N -4.181 110.390 114.554 0.028 0.000 3.169 105 T HA 0.405 4.751 4.350 -0.006 0.000 0.250 105 T C 1.293 176.004 174.700 0.019 0.000 1.111 105 T CA 0.958 63.073 62.100 0.024 0.000 1.010 105 T CB -0.144 68.739 68.868 0.026 0.000 0.984 105 T HN 1.665 nan 8.240 nan 0.000 0.537 106 G N 1.653 110.464 108.800 0.018 0.000 2.155 106 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.257 106 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.257 106 G C 0.522 175.432 174.900 0.016 0.000 0.983 106 G CA 0.342 45.451 45.100 0.016 0.000 0.676 106 G HN 0.552 nan 8.290 nan 0.000 0.528 107 D N 0.119 120.531 120.400 0.020 0.000 2.289 107 D HA 0.403 5.040 4.640 -0.006 0.000 0.207 107 D C 1.377 177.692 176.300 0.026 0.000 0.966 107 D CA 1.459 55.471 54.000 0.021 0.000 0.868 107 D CB 0.385 41.199 40.800 0.023 0.000 0.943 107 D HN 0.957 nan 8.370 nan 0.000 0.514 108 A N -0.779 122.057 122.820 0.027 0.000 2.587 108 A HA 0.538 4.854 4.320 -0.006 0.000 0.293 108 A C 0.387 177.983 177.584 0.019 0.000 1.087 108 A CA -0.436 51.617 52.037 0.027 0.000 0.692 108 A CB 1.723 20.745 19.000 0.038 0.000 1.291 108 A HN -0.126 nan 8.150 nan 0.000 0.407 109 S N -0.273 115.437 115.700 0.016 0.000 2.502 109 S HA 0.390 4.856 4.470 -0.006 0.000 0.228 109 S C 0.312 174.917 174.600 0.008 0.000 1.061 109 S CA 0.558 58.764 58.200 0.011 0.000 0.935 109 S CB 0.051 63.257 63.200 0.011 0.000 0.809 109 S HN 0.543 nan 8.310 nan 0.000 0.510 110 I N 2.618 123.193 120.570 0.009 0.000 2.468 110 I HA 0.406 4.572 4.170 -0.006 0.000 0.285 110 I C -1.526 174.592 176.117 0.001 0.000 1.039 110 I CA -0.356 60.946 61.300 0.004 0.000 1.074 110 I CB 1.888 39.891 38.000 0.005 0.000 1.228 110 I HN 0.067 nan 8.210 nan 0.000 0.436 111 I N 6.775 127.340 120.570 -0.009 0.000 2.498 111 I HA 0.388 4.554 4.170 -0.006 0.000 0.290 111 I C -0.251 175.843 176.117 -0.038 0.000 1.032 111 I CA -0.822 60.464 61.300 -0.023 0.000 1.073 111 I CB 2.329 40.311 38.000 -0.029 0.000 1.251 111 I HN 0.091 nan 8.210 nan 0.000 0.426 112 V N 5.113 124.996 119.914 -0.051 0.000 2.350 112 V HA 0.729 4.845 4.120 -0.006 0.000 0.276 112 V C 0.369 176.399 176.094 -0.106 0.000 1.028 112 V CA -0.447 61.817 62.300 -0.061 0.000 0.860 112 V CB 1.308 33.103 31.823 -0.046 0.000 0.990 112 V HN 0.879 nan 8.190 nan 0.000 0.453 113 A N 3.679 126.434 122.820 -0.108 0.000 2.401 113 A HA 1.049 5.365 4.320 -0.006 0.000 0.310 113 A C 0.282 177.793 177.584 -0.122 0.000 1.075 113 A CA 0.173 52.118 52.037 -0.152 0.000 0.746 113 A CB 2.026 20.929 19.000 -0.163 0.000 1.277 113 A HN 1.300 nan 8.150 nan 0.000 0.425 114 G N -0.317 108.397 108.800 -0.142 0.000 2.552 114 G HA2 0.643 4.599 3.960 -0.006 0.000 0.137 114 G HA3 0.643 4.599 3.960 -0.006 0.000 0.137 114 G C -0.176 174.657 174.900 -0.111 0.000 1.135 114 G CA 0.525 45.564 45.100 -0.102 0.000 1.047 114 G HN 1.923 nan 8.290 nan 0.000 0.501 115 G N -0.771 107.978 108.800 -0.086 0.000 2.687 115 G HA2 0.786 4.743 3.960 -0.006 0.000 0.291 115 G HA3 0.786 4.743 3.960 -0.006 0.000 0.291 115 G C -0.818 174.033 174.900 -0.082 0.000 1.420 115 G CA 0.062 45.109 45.100 -0.088 0.000 0.796 115 G HN 1.610 nan 8.290 nan 0.000 0.485 116 M N -0.733 118.817 119.600 -0.082 0.000 2.413 116 M HA 0.892 5.369 4.480 -0.006 0.000 0.287 116 M C -1.903 174.347 176.300 -0.083 0.000 1.186 116 M CA -0.860 54.386 55.300 -0.089 0.000 0.927 116 M CB 2.734 35.282 32.600 -0.087 0.000 1.715 116 M HN 0.505 nan 8.290 nan 0.000 0.478 117 E N 0.952 121.098 120.200 -0.090 0.000 2.363 117 E HA 0.564 4.910 4.350 -0.006 0.000 0.281 117 E C -1.993 174.571 176.600 -0.060 0.000 0.953 117 E CA -0.246 56.110 56.400 -0.073 0.000 0.778 117 E CB 2.561 32.209 29.700 -0.088 0.000 1.220 117 E HN 0.736 nan 8.360 nan 0.000 0.431 118 S N 4.927 120.607 115.700 -0.033 0.000 2.653 118 S HA 0.300 4.767 4.470 -0.006 0.000 0.272 118 S C 0.586 175.209 174.600 0.039 0.000 1.221 118 S CA -0.405 57.794 58.200 -0.001 0.000 1.149 118 S CB 0.204 63.391 63.200 -0.021 0.000 1.029 118 S HN 0.717 nan 8.310 nan 0.000 0.481 119 M N 2.288 121.931 119.600 0.072 0.000 2.175 119 M HA -0.054 4.423 4.480 -0.006 0.000 0.264 119 M C 2.218 178.693 176.300 0.292 0.000 1.063 119 M CA 1.285 56.667 55.300 0.137 0.000 1.119 119 M CB -0.403 32.244 32.600 0.079 0.000 1.377 119 M HN 0.623 nan 8.290 nan 0.000 0.415 120 S N 0.374 116.226 115.700 0.253 0.000 2.370 120 S HA -0.087 4.379 4.470 -0.006 0.000 0.226 120 S C 1.710 176.333 174.600 0.038 0.000 1.033 120 S CA 1.166 59.407 58.200 0.067 0.000 1.011 120 S CB -0.169 62.992 63.200 -0.064 0.000 0.852 120 S HN 0.439 nan 8.310 nan 0.000 0.457 121 M N 0.934 120.566 119.600 0.053 0.000 2.561 121 M HA 0.282 4.759 4.480 -0.006 0.000 0.238 121 M C 0.736 177.072 176.300 0.059 0.000 1.131 121 M CA -0.138 55.186 55.300 0.040 0.000 1.046 121 M CB -1.349 31.265 32.600 0.023 0.000 1.532 121 M HN 0.166 nan 8.290 nan 0.000 0.497 122 A N 3.609 126.476 122.820 0.079 0.000 2.524 122 A HA 0.338 4.654 4.320 -0.006 0.000 0.250 122 A C -1.940 175.692 177.584 0.080 0.000 1.078 122 A CA -0.738 51.339 52.037 0.066 0.000 0.761 122 A CB -0.663 18.371 19.000 0.058 0.000 1.012 122 A HN 0.165 nan 8.150 nan 0.000 0.500 123 P HA 0.345 nan 4.420 nan 0.000 0.278 123 P C -0.836 176.517 177.300 0.088 0.000 1.266 123 P CA -0.303 62.867 63.100 0.117 0.000 0.807 123 P CB 0.683 32.438 31.700 0.092 0.000 1.094 124 H N -1.048 118.056 119.070 0.056 0.000 2.481 124 H HA 0.463 5.015 4.556 -0.006 0.000 0.339 124 H C 0.274 175.642 175.328 0.068 0.000 1.131 124 H CA 0.057 56.142 56.048 0.063 0.000 1.301 124 H CB 0.495 30.293 29.762 0.059 0.000 1.476 124 H HN 0.627 nan 8.280 nan 0.000 0.529 125 C N 1.039 120.436 119.300 0.162 0.000 3.171 125 C HA 0.992 5.449 4.460 -0.006 0.000 0.308 125 C C -0.887 174.196 174.990 0.154 0.000 1.334 125 C CA -0.634 58.465 59.018 0.134 0.000 1.473 125 C CB 0.785 28.576 27.740 0.086 0.000 1.866 125 C HN 1.012 nan 8.230 nan 0.000 0.465 126 A N 0.563 123.467 122.820 0.140 0.000 2.547 126 A HA 0.659 4.976 4.320 -0.006 0.000 0.297 126 A C -1.156 176.464 177.584 0.060 0.000 1.056 126 A CA -0.228 51.889 52.037 0.133 0.000 0.688 126 A CB 0.792 19.926 19.000 0.223 0.000 1.282 126 A HN 1.335 nan 8.150 nan 0.000 0.400 127 H N 3.367 122.415 119.070 -0.037 0.000 2.934 127 H HA 0.429 4.982 4.556 -0.005 0.000 0.273 127 H C -0.646 174.601 175.328 -0.135 0.000 1.121 127 H CA 0.159 56.168 56.048 -0.065 0.000 1.451 127 H CB 0.527 30.261 29.762 -0.047 0.000 1.469 127 H HN 0.543 nan 8.280 nan 0.000 0.476 128 L N 4.765 125.663 121.223 -0.542 0.000 2.906 128 L HA 0.211 4.547 4.340 -0.006 0.000 0.255 128 L C 2.360 178.964 176.870 -0.443 0.000 1.166 128 L CA -0.136 54.414 54.840 -0.482 0.000 0.977 128 L CB 0.239 42.105 42.059 -0.322 0.000 1.313 128 L HN 0.498 nan 8.230 nan 0.000 0.549 129 R N 0.545 120.687 120.500 -0.596 0.000 2.066 129 R HA -0.070 4.266 4.340 -0.006 0.000 0.232 129 R C 2.311 178.482 176.300 -0.214 0.000 1.131 129 R CA 1.554 57.462 56.100 -0.321 0.000 0.955 129 R CB -0.501 29.677 30.300 -0.203 0.000 0.851 129 R HN 0.399 nan 8.270 nan 0.000 0.432 130 G N 0.168 108.832 108.800 -0.226 0.000 2.422 130 G HA2 0.038 3.994 3.960 -0.006 0.000 0.218 130 G HA3 0.038 3.994 3.960 -0.006 0.000 0.218 130 G C 0.499 175.335 174.900 -0.108 0.000 1.146 130 G CA 0.702 45.748 45.100 -0.089 0.000 0.769 130 G HN 0.643 nan 8.290 nan 0.000 0.547 131 G N -1.839 106.857 108.800 -0.174 0.000 2.777 131 G HA2 0.060 4.016 3.960 -0.006 0.000 0.686 131 G HA3 0.060 4.016 3.960 -0.006 0.000 0.686 131 G C -0.546 174.279 174.900 -0.125 0.000 1.177 131 G CA -0.438 44.570 45.100 -0.154 0.000 0.775 131 G HN 0.860 nan 8.290 nan 0.000 0.613 132 V N 5.020 124.851 119.914 -0.139 0.000 2.258 132 V HA 0.151 4.268 4.120 -0.006 0.000 0.258 132 V C 1.823 177.910 176.094 -0.011 0.000 1.121 132 V CA -0.063 62.188 62.300 -0.083 0.000 0.942 132 V CB 0.750 32.501 31.823 -0.120 0.000 1.170 132 V HN 0.832 nan 8.190 nan 0.000 0.487 133 K N 2.859 123.254 120.400 -0.008 0.000 2.090 133 K HA -0.209 4.107 4.320 -0.006 0.000 0.218 133 K C 0.621 177.235 176.600 0.024 0.000 1.055 133 K CA 1.982 58.272 56.287 0.006 0.000 0.941 133 K CB -0.040 32.464 32.500 0.007 0.000 0.722 133 K HN 0.642 nan 8.250 nan 0.000 0.458 134 M N -2.178 117.445 119.600 0.038 0.000 2.523 134 M HA 0.385 4.861 4.480 -0.006 0.000 0.287 134 M C -1.270 175.071 176.300 0.069 0.000 1.160 134 M CA 0.484 55.814 55.300 0.050 0.000 0.902 134 M CB 2.316 34.936 32.600 0.034 0.000 1.752 134 M HN 0.441 nan 8.290 nan 0.000 0.504 135 G N 2.374 111.220 108.800 0.076 0.000 2.603 135 G HA2 -0.030 3.926 3.960 -0.006 0.000 0.686 135 G HA3 -0.030 3.926 3.960 -0.006 0.000 0.686 135 G C -1.807 173.160 174.900 0.111 0.000 1.286 135 G CA -0.535 44.612 45.100 0.077 0.000 0.871 135 G HN 0.821 nan 8.290 nan 0.000 0.568 136 D N -0.213 120.227 120.400 0.066 0.000 2.357 136 D HA 0.640 5.276 4.640 -0.006 0.000 0.242 136 D C 0.523 176.887 176.300 0.108 0.000 1.153 136 D CA 0.933 54.941 54.000 0.014 0.000 0.918 136 D CB 0.768 41.545 40.800 -0.038 0.000 1.181 136 D HN 0.732 nan 8.370 nan 0.000 0.435 137 F N -2.416 117.546 119.950 0.019 0.000 2.664 137 F HA 0.556 5.080 4.527 -0.006 0.000 0.317 137 F C -0.604 175.215 175.800 0.032 0.000 1.108 137 F CA -1.365 56.650 58.000 0.025 0.000 0.957 137 F CB 1.182 40.196 39.000 0.023 0.000 1.365 137 F HN -0.118 nan 8.300 nan 0.000 0.475 138 K N 2.223 122.774 120.400 0.252 0.000 2.172 138 K HA 0.440 4.757 4.320 -0.006 0.000 0.276 138 K C -0.750 175.997 176.600 0.246 0.000 1.013 138 K CA -0.742 55.631 56.287 0.143 0.000 0.913 138 K CB 1.117 33.700 32.500 0.137 0.000 1.055 138 K HN 0.496 nan 8.250 nan 0.000 0.461 139 M N 3.999 123.678 119.600 0.132 0.000 2.113 139 M HA 0.305 4.781 4.480 -0.006 0.000 0.352 139 M C -0.492 175.938 176.300 0.216 0.000 1.170 139 M CA -0.699 54.720 55.300 0.198 0.000 1.053 139 M CB 0.794 33.476 32.600 0.137 0.000 1.601 139 M HN 0.387 nan 8.290 nan 0.000 0.459 140 I N 2.773 123.452 120.570 0.182 0.000 2.354 140 I HA 0.174 4.340 4.170 -0.006 0.000 0.292 140 I C 0.303 176.394 176.117 -0.042 0.000 0.989 140 I CA -0.753 60.603 61.300 0.093 0.000 1.188 140 I CB 1.149 39.191 38.000 0.069 0.000 1.342 140 I HN 0.498 nan 8.210 nan 0.000 0.457 141 D N 4.972 125.253 120.400 -0.198 0.000 2.348 141 D HA -0.007 4.630 4.640 -0.006 0.000 0.259 141 D C 1.432 177.600 176.300 -0.219 0.000 1.296 141 D CA 0.146 53.840 54.000 -0.509 0.000 0.931 141 D CB 0.989 41.583 40.800 -0.343 0.000 1.067 141 D HN 0.703 nan 8.370 nan 0.000 0.503 142 T N 1.253 115.699 114.554 -0.180 0.000 2.881 142 T HA -0.223 4.123 4.350 -0.006 0.000 0.270 142 T C 1.995 176.661 174.700 -0.057 0.000 1.068 142 T CA 0.719 62.774 62.100 -0.075 0.000 1.131 142 T CB -0.155 68.692 68.868 -0.035 0.000 0.871 142 T HN 0.477 nan 8.240 nan 0.000 0.479 143 M N 0.450 120.015 119.600 -0.058 0.000 2.086 143 M HA -0.062 4.414 4.480 -0.006 0.000 0.261 143 M C 1.792 178.070 176.300 -0.036 0.000 1.067 143 M CA 1.775 57.056 55.300 -0.032 0.000 1.116 143 M CB -0.254 32.349 32.600 0.006 0.000 1.348 143 M HN 0.168 nan 8.290 nan 0.000 0.407 144 I N 0.768 121.323 120.570 -0.025 0.000 2.163 144 I HA -0.240 3.926 4.170 -0.006 0.000 0.240 144 I C 2.402 178.510 176.117 -0.016 0.000 1.081 144 I CA 1.540 62.846 61.300 0.010 0.000 1.353 144 I CB -1.733 36.301 38.000 0.057 0.000 1.054 144 I HN 0.307 nan 8.210 nan 0.000 0.407 145 K N 1.178 121.563 120.400 -0.025 0.000 2.057 145 K HA -0.173 4.143 4.320 -0.006 0.000 0.207 145 K C 1.430 177.997 176.600 -0.055 0.000 1.049 145 K CA 1.774 58.040 56.287 -0.035 0.000 0.931 145 K CB -0.115 32.367 32.500 -0.029 0.000 0.714 145 K HN 0.248 nan 8.250 nan 0.000 0.440 146 D N -2.168 118.201 120.400 -0.050 0.000 2.392 146 D HA 0.143 4.779 4.640 -0.006 0.000 0.206 146 D C 1.325 177.595 176.300 -0.051 0.000 1.046 146 D CA 0.867 54.836 54.000 -0.052 0.000 0.865 146 D CB 0.826 41.603 40.800 -0.038 0.000 0.969 146 D HN 0.391 nan 8.370 nan 0.000 0.509 147 G N -0.323 108.445 108.800 -0.054 0.000 2.748 147 G HA2 0.148 4.104 3.960 -0.006 0.000 0.204 147 G HA3 0.148 4.104 3.960 -0.006 0.000 0.204 147 G C 1.262 176.122 174.900 -0.067 0.000 1.095 147 G CA -0.034 45.032 45.100 -0.057 0.000 0.775 147 G HN 0.164 nan 8.290 nan 0.000 0.531 148 L N 0.312 121.478 121.223 -0.096 0.000 2.993 148 L HA 0.300 4.636 4.340 -0.006 0.000 0.264 148 L C 0.350 177.064 176.870 -0.259 0.000 1.154 148 L CA 0.206 54.932 54.840 -0.188 0.000 0.972 148 L CB 1.165 43.089 42.059 -0.226 0.000 1.373 148 L HN -0.068 nan 8.230 nan 0.000 0.564 149 T N -0.178 114.294 114.554 -0.136 0.000 2.895 149 T HA 0.190 4.536 4.350 -0.006 0.000 0.283 149 T C -0.735 173.918 174.700 -0.079 0.000 1.014 149 T CA -0.312 61.737 62.100 -0.085 0.000 1.037 149 T CB 2.222 71.067 68.868 -0.039 0.000 1.006 149 T HN -0.041 nan 8.240 nan 0.000 0.468 150 D N 1.259 121.629 120.400 -0.050 0.000 2.425 150 D HA 0.371 5.007 4.640 -0.006 0.000 0.247 150 D C 0.944 177.093 176.300 -0.253 0.000 1.147 150 D CA -0.136 53.815 54.000 -0.082 0.000 0.879 150 D CB 0.776 41.534 40.800 -0.071 0.000 1.179 150 D HN 0.527 nan 8.370 nan 0.000 0.456 151 A N 3.146 125.686 122.820 -0.467 0.000 2.067 151 A HA -0.011 4.305 4.320 -0.006 0.000 0.217 151 A C 1.231 178.325 177.584 -0.816 0.000 1.156 151 A CA 0.676 52.260 52.037 -0.756 0.000 0.683 151 A CB -0.306 18.050 19.000 -1.074 0.000 0.808 151 A HN 0.633 nan 8.150 nan 0.000 0.455 152 F N -3.647 116.168 119.950 -0.225 0.000 2.720 152 F HA 0.278 4.800 4.527 -0.007 0.000 0.301 152 F C 1.245 176.695 175.800 -0.585 0.000 1.103 152 F CA 0.146 57.915 58.000 -0.386 0.000 1.291 152 F CB 0.149 38.868 39.000 -0.469 0.000 1.086 152 F HN 0.215 nan 8.300 nan 0.000 0.592 153 Y N -1.096 119.075 120.300 -0.215 0.000 2.425 153 Y HA 0.451 4.999 4.550 -0.004 0.000 0.261 153 Y C 1.981 177.588 175.900 -0.488 0.000 1.084 153 Y CA -0.064 57.782 58.100 -0.424 0.000 1.248 153 Y CB 0.548 38.512 38.460 -0.826 0.000 1.270 153 Y HN 0.026 nan 8.280 nan 0.000 0.524 154 G N 0.092 108.709 108.800 -0.305 0.000 2.253 154 G HA2 -0.347 3.610 3.960 -0.006 0.000 0.251 154 G HA3 -0.347 3.610 3.960 -0.006 0.000 0.251 154 G C 0.048 174.903 174.900 -0.076 0.000 0.998 154 G CA 0.383 45.384 45.100 -0.165 0.000 0.621 154 G HN 0.357 nan 8.290 nan 0.000 0.524 155 Y N 0.542 120.904 120.300 0.104 0.000 2.326 155 Y HA 0.772 5.318 4.550 -0.005 0.000 0.324 155 Y C 0.793 176.745 175.900 0.087 0.000 1.291 155 Y CA -2.161 55.999 58.100 0.099 0.000 1.348 155 Y CB 0.162 38.667 38.460 0.074 0.000 1.294 155 Y HN 0.298 nan 8.280 nan 0.000 0.525 156 H N 2.387 121.618 119.070 0.268 0.000 2.913 156 H HA -0.005 4.548 4.556 -0.005 0.000 0.365 156 H C 1.065 176.407 175.328 0.024 0.000 1.155 156 H CA 0.277 56.403 56.048 0.131 0.000 1.417 156 H CB 0.952 30.796 29.762 0.137 0.000 1.386 156 H HN 0.781 nan 8.280 nan 0.000 0.614 157 M N 2.852 122.352 119.600 -0.167 0.000 2.149 157 M HA -0.122 4.354 4.480 -0.006 0.000 0.261 157 M C 2.413 178.442 176.300 -0.453 0.000 1.064 157 M CA 1.421 56.647 55.300 -0.123 0.000 1.102 157 M CB -1.425 31.197 32.600 0.036 0.000 1.369 157 M HN 0.831 nan 8.290 nan 0.000 0.408 158 G N -0.453 107.966 108.800 -0.635 0.000 2.517 158 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.222 158 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.222 158 G C 1.536 175.802 174.900 -1.056 0.000 1.109 158 G CA 1.673 45.865 45.100 -1.512 0.000 0.746 158 G HN 0.416 nan 8.290 nan 0.000 0.576 159 T N 0.607 114.734 114.554 -0.712 0.000 2.821 159 T HA -0.123 4.223 4.350 -0.006 0.000 0.267 159 T C 2.816 177.169 174.700 -0.578 0.000 1.046 159 T CA 2.040 63.785 62.100 -0.591 0.000 1.139 159 T CB -0.434 67.987 68.868 -0.745 0.000 0.871 159 T HN 0.618 nan 8.240 nan 0.000 0.454 160 T N 0.770 115.026 114.554 -0.497 0.000 2.867 160 T HA 0.047 4.393 4.350 -0.006 0.000 0.268 160 T C 2.215 176.691 174.700 -0.372 0.000 1.057 160 T CA 1.151 63.050 62.100 -0.335 0.000 1.136 160 T CB -0.459 68.308 68.868 -0.168 0.000 0.874 160 T HN 0.287 nan 8.240 nan 0.000 0.466 161 A N 1.724 124.177 122.820 -0.611 0.000 1.902 161 A HA -0.064 4.252 4.320 -0.006 0.000 0.217 161 A C 2.475 179.864 177.584 -0.323 0.000 1.181 161 A CA 1.444 53.125 52.037 -0.594 0.000 0.623 161 A CB -0.550 17.781 19.000 -1.116 0.000 0.818 161 A HN 0.506 nan 8.150 nan 0.000 0.443 162 E N 0.449 120.467 120.200 -0.304 0.000 2.077 162 E HA -0.166 4.180 4.350 -0.006 0.000 0.193 162 E C 1.771 178.291 176.600 -0.134 0.000 0.989 162 E CA 1.133 57.432 56.400 -0.169 0.000 0.800 162 E CB -0.453 29.156 29.700 -0.151 0.000 0.746 162 E HN 0.562 nan 8.360 nan 0.000 0.452 163 N N 0.650 119.243 118.700 -0.178 0.000 2.061 163 N HA -0.141 4.595 4.740 -0.006 0.000 0.193 163 N C 2.042 177.531 175.510 -0.036 0.000 1.030 163 N CA 1.011 53.987 53.050 -0.123 0.000 0.856 163 N CB -0.553 37.839 38.487 -0.158 0.000 1.023 163 N HN 0.012 nan 8.380 nan 0.000 0.424 164 V N 1.396 121.288 119.914 -0.036 0.000 2.358 164 V HA -0.161 3.956 4.120 -0.006 0.000 0.246 164 V C 2.420 178.586 176.094 0.119 0.000 1.047 164 V CA 1.663 64.007 62.300 0.074 0.000 1.035 164 V CB -1.033 30.765 31.823 -0.042 0.000 0.658 164 V HN 0.303 nan 8.190 nan 0.000 0.452 165 A N -0.141 122.688 122.820 0.015 0.000 1.892 165 A HA -0.289 4.027 4.320 -0.006 0.000 0.218 165 A C 2.313 179.934 177.584 0.062 0.000 1.188 165 A CA 2.261 54.319 52.037 0.035 0.000 0.631 165 A CB -0.510 18.489 19.000 -0.002 0.000 0.822 165 A HN 0.528 nan 8.150 nan 0.000 0.447 166 K N -1.038 119.378 120.400 0.026 0.000 2.026 166 K HA -0.199 4.117 4.320 -0.006 0.000 0.208 166 K C 2.432 179.041 176.600 0.016 0.000 1.048 166 K CA 1.782 58.075 56.287 0.010 0.000 0.929 166 K CB -0.199 32.288 32.500 -0.021 0.000 0.713 166 K HN 0.622 nan 8.250 nan 0.000 0.439 167 Q N -0.818 119.005 119.800 0.039 0.000 2.079 167 Q HA -0.150 4.187 4.340 -0.006 0.000 0.200 167 Q C 1.294 177.230 176.000 -0.106 0.000 0.974 167 Q CA 1.420 57.203 55.803 -0.034 0.000 0.840 167 Q CB 0.058 28.789 28.738 -0.011 0.000 0.898 167 Q HN 0.382 nan 8.270 nan 0.000 0.430 168 W N 0.713 121.986 121.300 -0.045 0.000 3.256 168 W HA 0.149 4.805 4.660 -0.008 0.000 0.269 168 W C -0.194 176.306 176.519 -0.031 0.000 1.310 168 W CA -0.033 57.288 57.345 -0.039 0.000 1.673 168 W CB 0.353 29.787 29.460 -0.044 0.000 1.115 168 W HN 0.112 nan 8.180 nan 0.000 0.686 169 Q N 0.403 120.270 119.800 0.111 0.000 2.459 169 Q HA -0.207 4.129 4.340 -0.006 0.000 0.322 169 Q C -0.582 175.466 176.000 0.079 0.000 1.427 169 Q CA 0.506 56.346 55.803 0.063 0.000 0.861 169 Q CB -2.128 26.626 28.738 0.027 0.000 1.137 169 Q HN 0.339 nan 8.270 nan 0.000 0.394 170 L N 1.540 122.813 121.223 0.084 0.000 2.264 170 L HA 0.271 4.607 4.340 -0.006 0.000 0.287 170 L C 1.115 178.013 176.870 0.047 0.000 1.039 170 L CA -0.408 54.471 54.840 0.066 0.000 0.829 170 L CB 1.065 43.154 42.059 0.051 0.000 1.211 170 L HN 0.297 nan 8.230 nan 0.000 0.427 171 S N 2.121 117.849 115.700 0.046 0.000 2.580 171 S HA 0.029 4.496 4.470 -0.006 0.000 0.266 171 S C 1.182 175.809 174.600 0.045 0.000 1.354 171 S CA -0.414 57.810 58.200 0.041 0.000 1.008 171 S CB 1.201 64.425 63.200 0.039 0.000 0.898 171 S HN 0.692 nan 8.310 nan 0.000 0.555 172 R N 1.037 121.562 120.500 0.043 0.000 2.103 172 R HA -0.117 4.219 4.340 -0.006 0.000 0.242 172 R C 1.314 177.647 176.300 0.056 0.000 1.142 172 R CA 2.368 58.498 56.100 0.049 0.000 0.960 172 R CB -1.232 29.093 30.300 0.041 0.000 0.858 172 R HN 0.822 nan 8.270 nan 0.000 0.439 173 D N -0.276 120.154 120.400 0.050 0.000 2.117 173 D HA -0.128 4.508 4.640 -0.006 0.000 0.198 173 D C 1.682 178.023 176.300 0.067 0.000 0.982 173 D CA 1.351 55.383 54.000 0.053 0.000 0.828 173 D CB -0.191 40.635 40.800 0.043 0.000 0.967 173 D HN 0.481 nan 8.370 nan 0.000 0.464 174 E N 0.498 120.739 120.200 0.068 0.000 2.031 174 E HA -0.213 4.133 4.350 -0.006 0.000 0.193 174 E C 1.968 178.638 176.600 0.116 0.000 0.994 174 E CA 0.962 57.414 56.400 0.086 0.000 0.800 174 E CB 0.068 29.810 29.700 0.070 0.000 0.752 174 E HN 0.249 nan 8.360 nan 0.000 0.447 175 Q N 0.141 119.995 119.800 0.091 0.000 2.133 175 Q HA -0.220 4.116 4.340 -0.006 0.000 0.208 175 Q C 1.864 177.965 176.000 0.167 0.000 0.991 175 Q CA 1.797 57.668 55.803 0.112 0.000 0.867 175 Q CB -0.057 28.731 28.738 0.083 0.000 0.911 175 Q HN 0.340 nan 8.270 nan 0.000 0.417 176 D N -0.211 120.263 120.400 0.123 0.000 2.149 176 D HA -0.057 4.580 4.640 -0.006 0.000 0.201 176 D C 1.754 178.117 176.300 0.105 0.000 0.972 176 D CA 1.132 55.196 54.000 0.107 0.000 0.835 176 D CB -0.182 40.662 40.800 0.073 0.000 0.966 176 D HN 0.254 nan 8.370 nan 0.000 0.476 177 A N 0.413 123.297 122.820 0.107 0.000 1.902 177 A HA -0.185 4.132 4.320 -0.006 0.000 0.217 177 A C 2.107 179.747 177.584 0.094 0.000 1.181 177 A CA 0.992 53.080 52.037 0.084 0.000 0.623 177 A CB -1.009 18.041 19.000 0.085 0.000 0.818 177 A HN 0.258 nan 8.150 nan 0.000 0.443 178 F N 0.823 120.789 119.950 0.027 0.000 2.134 178 F HA -0.058 4.465 4.527 -0.006 0.000 0.299 178 F C 2.536 178.350 175.800 0.024 0.000 1.097 178 F CA 1.237 59.253 58.000 0.027 0.000 1.264 178 F CB -0.331 38.689 39.000 0.034 0.000 1.001 178 F HN 0.258 nan 8.300 nan 0.000 0.479 179 A N -0.162 122.777 122.820 0.199 0.000 1.877 179 A HA -0.153 4.164 4.320 -0.006 0.000 0.216 179 A C 2.277 179.850 177.584 -0.018 0.000 1.186 179 A CA 2.124 54.224 52.037 0.105 0.000 0.620 179 A CB -1.395 17.686 19.000 0.136 0.000 0.822 179 A HN 0.259 nan 8.150 nan 0.000 0.443 180 V N -0.075 119.832 119.914 -0.012 0.000 2.343 180 V HA -0.248 3.868 4.120 -0.006 0.000 0.247 180 V C 3.058 179.105 176.094 -0.079 0.000 1.051 180 V CA 1.939 64.218 62.300 -0.035 0.000 1.036 180 V CB -1.354 30.460 31.823 -0.015 0.000 0.654 180 V HN 0.624 nan 8.190 nan 0.000 0.451 181 A N -0.467 122.282 122.820 -0.118 0.000 1.908 181 A HA -0.265 4.051 4.320 -0.006 0.000 0.218 181 A C 2.575 180.030 177.584 -0.214 0.000 1.181 181 A CA 2.356 54.290 52.037 -0.173 0.000 0.627 181 A CB -0.822 18.045 19.000 -0.222 0.000 0.818 181 A HN 0.503 nan 8.150 nan 0.000 0.445 182 S N -1.112 114.416 115.700 -0.286 0.000 2.368 182 S HA -0.205 4.261 4.470 -0.006 0.000 0.225 182 S C 2.190 176.726 174.600 -0.106 0.000 1.030 182 S CA 1.587 59.653 58.200 -0.224 0.000 0.999 182 S CB -0.393 62.678 63.200 -0.215 0.000 0.844 182 S HN 0.589 nan 8.310 nan 0.000 0.459 183 Q N 1.128 120.874 119.800 -0.090 0.000 2.084 183 Q HA -0.076 4.261 4.340 -0.006 0.000 0.202 183 Q C 1.965 177.921 176.000 -0.073 0.000 0.978 183 Q CA 1.671 57.433 55.803 -0.069 0.000 0.844 183 Q CB -0.839 27.858 28.738 -0.068 0.000 0.898 183 Q HN 0.725 nan 8.270 nan 0.000 0.426 184 N N 0.153 118.803 118.700 -0.083 0.000 2.270 184 N HA -0.080 4.657 4.740 -0.006 0.000 0.181 184 N C 1.757 177.216 175.510 -0.085 0.000 1.016 184 N CA 0.467 53.467 53.050 -0.084 0.000 0.870 184 N CB 0.103 38.545 38.487 -0.074 0.000 0.979 184 N HN 0.150 nan 8.380 nan 0.000 0.431 185 K N 0.896 121.246 120.400 -0.083 0.000 2.025 185 K HA -0.017 4.299 4.320 -0.006 0.000 0.207 185 K C 2.156 178.729 176.600 -0.045 0.000 1.049 185 K CA 1.079 57.322 56.287 -0.075 0.000 0.933 185 K CB -0.076 32.374 32.500 -0.083 0.000 0.714 185 K HN 0.120 nan 8.250 nan 0.000 0.438 186 A N 1.421 124.241 122.820 0.001 0.000 1.898 186 A HA -0.214 4.102 4.320 -0.006 0.000 0.216 186 A C 2.029 179.654 177.584 0.069 0.000 1.181 186 A CA 1.582 53.689 52.037 0.118 0.000 0.620 186 A CB -0.484 18.602 19.000 0.144 0.000 0.819 186 A HN 0.398 nan 8.150 nan 0.000 0.442 187 E N -0.060 120.106 120.200 -0.056 0.000 2.086 187 E HA -0.225 4.122 4.350 -0.006 0.000 0.200 187 E C 2.131 178.636 176.600 -0.158 0.000 1.012 187 E CA 1.419 57.707 56.400 -0.186 0.000 0.812 187 E CB -0.285 29.246 29.700 -0.281 0.000 0.743 187 E HN 0.548 nan 8.360 nan 0.000 0.453 188 A N 0.974 123.716 122.820 -0.128 0.000 1.902 188 A HA -0.118 4.198 4.320 -0.006 0.000 0.217 188 A C 2.397 179.889 177.584 -0.155 0.000 1.181 188 A CA 1.961 53.924 52.037 -0.124 0.000 0.623 188 A CB -0.847 18.089 19.000 -0.105 0.000 0.818 188 A HN 0.437 nan 8.150 nan 0.000 0.443 189 A N -0.835 121.861 122.820 -0.206 0.000 1.902 189 A HA -0.230 4.087 4.320 -0.006 0.000 0.217 189 A C 2.226 179.548 177.584 -0.436 0.000 1.181 189 A CA 1.871 53.666 52.037 -0.403 0.000 0.623 189 A CB -0.616 17.994 19.000 -0.652 0.000 0.818 189 A HN 0.674 nan 8.150 nan 0.000 0.443 190 Q N -0.339 119.326 119.800 -0.225 0.000 2.050 190 Q HA -0.197 4.140 4.340 -0.006 0.000 0.202 190 Q C 2.033 178.018 176.000 -0.025 0.000 0.980 190 Q CA 1.857 57.666 55.803 0.009 0.000 0.840 190 Q CB -0.130 28.735 28.738 0.210 0.000 0.898 190 Q HN 0.666 nan 8.270 nan 0.000 0.424 191 K N 0.104 120.466 120.400 -0.063 0.000 2.057 191 K HA -0.136 4.180 4.320 -0.006 0.000 0.207 191 K C 1.563 178.130 176.600 -0.056 0.000 1.049 191 K CA 1.449 57.708 56.287 -0.047 0.000 0.931 191 K CB 0.071 32.531 32.500 -0.066 0.000 0.714 191 K HN 0.232 nan 8.250 nan 0.000 0.440 192 D N -0.783 119.562 120.400 -0.092 0.000 2.348 192 D HA -0.019 4.617 4.640 -0.006 0.000 0.216 192 D C 0.870 177.116 176.300 -0.090 0.000 0.970 192 D CA 1.052 54.998 54.000 -0.090 0.000 0.889 192 D CB 0.339 41.072 40.800 -0.111 0.000 0.912 192 D HN 0.448 nan 8.370 nan 0.000 0.524 193 G N 0.827 109.566 108.800 -0.102 0.000 2.130 193 G HA2 -0.325 3.632 3.960 -0.006 0.000 0.216 193 G HA3 -0.325 3.632 3.960 -0.006 0.000 0.216 193 G C 1.040 175.871 174.900 -0.114 0.000 0.999 193 G CA -0.039 45.018 45.100 -0.072 0.000 0.686 193 G HN 0.304 nan 8.290 nan 0.000 0.515 194 R N -1.075 119.279 120.500 -0.242 0.000 2.276 194 R HA 0.179 4.516 4.340 -0.006 0.000 0.203 194 R C 1.287 177.428 176.300 -0.266 0.000 1.017 194 R CA 0.783 56.712 56.100 -0.286 0.000 1.010 194 R CB -0.142 29.917 30.300 -0.403 0.000 0.900 194 R HN 0.423 nan 8.270 nan 0.000 0.469 195 F N 0.072 120.003 119.950 -0.031 0.000 2.727 195 F HA 0.168 4.691 4.527 -0.006 0.000 0.302 195 F C 2.024 177.772 175.800 -0.087 0.000 1.097 195 F CA -0.068 57.904 58.000 -0.046 0.000 1.330 195 F CB 0.006 38.995 39.000 -0.019 0.000 1.084 195 F HN -0.164 nan 8.300 nan 0.000 0.578 196 K N 0.567 121.002 120.400 0.058 0.000 2.097 196 K HA -0.146 4.170 4.320 -0.006 0.000 0.205 196 K C 1.390 177.927 176.600 -0.105 0.000 1.050 196 K CA 1.650 57.935 56.287 -0.003 0.000 0.938 196 K CB -0.007 32.486 32.500 -0.011 0.000 0.718 196 K HN 0.013 nan 8.250 nan 0.000 0.442 197 D N 0.922 121.216 120.400 -0.178 0.000 2.097 197 D HA -0.188 4.448 4.640 -0.006 0.000 0.197 197 D C 1.842 177.642 176.300 -0.834 0.000 0.984 197 D CA 1.554 55.331 54.000 -0.371 0.000 0.826 197 D CB -0.093 40.528 40.800 -0.300 0.000 0.973 197 D HN 0.544 nan 8.370 nan 0.000 0.460 198 E N 0.341 120.024 120.200 -0.861 0.000 2.152 198 E HA -0.084 4.262 4.350 -0.006 0.000 0.192 198 E C 0.765 177.188 176.600 -0.295 0.000 0.983 198 E CA 0.330 56.230 56.400 -0.832 0.000 0.818 198 E CB -0.004 29.529 29.700 -0.279 0.000 0.758 198 E HN 0.230 nan 8.360 nan 0.000 0.467 199 I N 2.383 122.860 120.570 -0.155 0.000 2.441 199 I HA 0.069 4.235 4.170 -0.006 0.000 0.287 199 I C -0.283 175.812 176.117 -0.038 0.000 1.049 199 I CA -0.576 60.695 61.300 -0.048 0.000 1.381 199 I CB 1.743 39.749 38.000 0.011 0.000 1.409 199 I HN -0.029 nan 8.210 nan 0.000 0.523 200 V N 9.287 129.204 119.914 0.005 0.000 2.394 200 V HA 0.450 4.566 4.120 -0.006 0.000 0.282 200 V C -2.185 173.956 176.094 0.078 0.000 1.031 200 V CA -2.029 60.289 62.300 0.029 0.000 0.881 200 V CB 1.759 33.603 31.823 0.035 0.000 0.982 200 V HN 0.527 nan 8.190 nan 0.000 0.451 201 P HA 0.234 nan 4.420 nan 0.000 0.272 201 P C -1.446 175.937 177.300 0.139 0.000 1.223 201 P CA 0.096 63.260 63.100 0.106 0.000 0.784 201 P CB 0.314 32.045 31.700 0.052 0.000 0.923 202 F N 2.525 122.511 119.950 0.060 0.000 2.518 202 F HA 0.502 5.026 4.527 -0.006 0.000 0.323 202 F C -0.746 175.092 175.800 0.064 0.000 1.129 202 F CA -0.936 57.079 58.000 0.025 0.000 0.920 202 F CB 0.849 39.820 39.000 -0.048 0.000 1.160 202 F HN 0.104 nan 8.300 nan 0.000 0.440 203 I N 7.211 127.272 120.570 -0.848 0.000 2.301 203 I HA 0.228 4.395 4.170 -0.006 0.000 0.292 203 I C -0.672 175.137 176.117 -0.514 0.000 1.046 203 I CA -0.774 60.240 61.300 -0.477 0.000 1.282 203 I CB 1.079 38.869 38.000 -0.350 0.000 1.409 203 I HN 0.242 nan 8.210 nan 0.000 0.484 204 V N 7.833 127.715 119.914 -0.054 0.000 2.389 204 V HA 0.133 4.249 4.120 -0.006 0.000 0.264 204 V C 0.596 176.709 176.094 0.033 0.000 1.049 204 V CA -0.699 61.685 62.300 0.141 0.000 0.932 204 V CB 0.418 32.414 31.823 0.287 0.000 1.011 204 V HN 0.569 nan 8.190 nan 0.000 0.475 205 K N 4.084 124.487 120.400 0.006 0.000 2.339 205 K HA 0.453 4.769 4.320 -0.006 0.000 0.286 205 K C 0.445 177.055 176.600 0.016 0.000 1.050 205 K CA 0.065 56.344 56.287 -0.013 0.000 0.956 205 K CB 1.584 34.069 32.500 -0.025 0.000 0.990 205 K HN 0.825 nan 8.250 nan 0.000 0.475 206 G N 1.619 110.423 108.800 0.007 0.000 2.685 206 G HA2 0.269 4.225 3.960 -0.006 0.000 0.298 206 G HA3 0.269 4.225 3.960 -0.006 0.000 0.298 206 G C 0.668 175.571 174.900 0.005 0.000 1.277 206 G CA -0.615 44.492 45.100 0.012 0.000 0.986 206 G HN 0.482 nan 8.290 nan 0.000 0.487 207 R N 0.070 120.574 120.500 0.006 0.000 2.064 207 R HA 0.120 4.456 4.340 -0.006 0.000 0.221 207 R C 0.683 176.984 176.300 0.001 0.000 1.136 207 R CA 0.638 56.739 56.100 0.003 0.000 0.980 207 R CB -0.296 30.006 30.300 0.004 0.000 0.876 207 R HN 0.391 nan 8.270 nan 0.000 0.437 208 K N 1.083 121.484 120.400 0.001 0.000 2.969 208 K HA 0.318 4.635 4.320 -0.006 0.000 0.222 208 K C -0.552 176.047 176.600 -0.001 0.000 1.172 208 K CA 0.201 56.488 56.287 -0.000 0.000 1.192 208 K CB 0.934 33.433 32.500 -0.001 0.000 1.111 208 K HN 0.505 nan 8.250 nan 0.000 0.457 209 G N 1.281 110.080 108.800 -0.002 0.000 2.764 209 G HA2 -0.112 3.844 3.960 -0.006 0.000 0.678 209 G HA3 -0.112 3.844 3.960 -0.006 0.000 0.678 209 G C -1.603 173.296 174.900 -0.002 0.000 1.341 209 G CA -1.140 43.959 45.100 -0.003 0.000 0.836 209 G HN 0.099 nan 8.290 nan 0.000 0.632 210 D N 0.201 120.596 120.400 -0.008 0.000 2.264 210 D HA 0.657 5.294 4.640 -0.006 0.000 0.249 210 D C 0.544 176.842 176.300 -0.004 0.000 1.070 210 D CA 0.210 54.202 54.000 -0.013 0.000 0.912 210 D CB 1.608 42.389 40.800 -0.032 0.000 1.193 210 D HN 0.454 nan 8.370 nan 0.000 0.427 211 I N 1.014 121.589 120.570 0.008 0.000 2.466 211 I HA 0.135 4.302 4.170 -0.006 0.000 0.289 211 I C -0.119 176.021 176.117 0.037 0.000 1.026 211 I CA -0.513 60.802 61.300 0.026 0.000 1.078 211 I CB 2.038 40.065 38.000 0.044 0.000 1.249 211 I HN 0.020 nan 8.210 nan 0.000 0.429 212 T N 5.799 120.371 114.554 0.030 0.000 2.743 212 T HA 0.369 4.715 4.350 -0.006 0.000 0.293 212 T C -0.146 174.606 174.700 0.087 0.000 0.945 212 T CA -0.326 61.799 62.100 0.041 0.000 1.030 212 T CB 1.011 69.889 68.868 0.016 0.000 0.912 212 T HN 0.168 nan 8.240 nan 0.000 0.483 213 V N 4.906 124.922 119.914 0.170 0.000 2.357 213 V HA 0.386 4.503 4.120 -0.006 0.000 0.284 213 V C 0.151 176.362 176.094 0.195 0.000 1.018 213 V CA -0.700 61.711 62.300 0.184 0.000 0.841 213 V CB 1.377 33.373 31.823 0.289 0.000 0.991 213 V HN 1.019 nan 8.190 nan 0.000 0.437 214 D N 2.762 123.231 120.400 0.115 0.000 2.602 214 D HA 0.328 4.964 4.640 -0.006 0.000 0.265 214 D C -0.005 176.342 176.300 0.080 0.000 1.454 214 D CA 0.109 54.172 54.000 0.105 0.000 0.795 214 D CB 0.828 41.674 40.800 0.077 0.000 1.140 214 D HN 0.538 nan 8.370 nan 0.000 0.486 215 A N 0.298 123.156 122.820 0.062 0.000 2.356 215 A HA 0.474 4.790 4.320 -0.006 0.000 0.310 215 A C -0.639 176.959 177.584 0.024 0.000 1.075 215 A CA -0.721 51.352 52.037 0.059 0.000 0.746 215 A CB 1.068 20.105 19.000 0.061 0.000 1.221 215 A HN -0.015 nan 8.150 nan 0.000 0.443 216 D N 2.475 122.884 120.400 0.014 0.000 2.426 216 D HA 0.019 4.656 4.640 -0.006 0.000 0.261 216 D C 1.063 177.376 176.300 0.022 0.000 1.245 216 D CA 0.708 54.695 54.000 -0.022 0.000 0.917 216 D CB 0.784 41.521 40.800 -0.104 0.000 1.123 216 D HN 0.766 nan 8.370 nan 0.000 0.508 217 E N 1.820 122.022 120.200 0.002 0.000 2.479 217 E HA -0.130 4.216 4.350 -0.006 0.000 0.193 217 E C 1.103 177.753 176.600 0.083 0.000 1.049 217 E CA 0.006 56.411 56.400 0.008 0.000 0.870 217 E CB 0.001 29.666 29.700 -0.058 0.000 0.944 217 E HN 0.472 nan 8.360 nan 0.000 0.492 218 Y N 1.623 121.910 120.300 -0.021 0.000 2.510 218 Y HA 0.287 4.834 4.550 -0.006 0.000 0.273 218 Y C 0.509 176.428 175.900 0.030 0.000 1.119 218 Y CA -0.738 57.362 58.100 0.000 0.000 1.286 218 Y CB 0.391 38.851 38.460 -0.001 0.000 1.061 218 Y HN -0.116 nan 8.280 nan 0.000 0.542 219 I N 3.870 124.446 120.570 0.011 0.000 2.662 219 I HA -0.047 4.119 4.170 -0.006 0.000 0.285 219 I C 0.174 176.327 176.117 0.059 0.000 1.161 219 I CA 0.526 61.827 61.300 0.001 0.000 1.415 219 I CB 0.203 38.267 38.000 0.106 0.000 1.385 219 I HN 0.024 nan 8.210 nan 0.000 0.552 220 R N 5.404 125.886 120.500 -0.031 0.000 2.390 220 R HA 0.331 4.667 4.340 -0.006 0.000 0.291 220 R C -0.691 175.712 176.300 0.172 0.000 1.070 220 R CA -0.795 55.331 56.100 0.044 0.000 1.014 220 R CB 0.635 30.898 30.300 -0.061 0.000 1.007 220 R HN 0.455 nan 8.270 nan 0.000 0.466 221 H N 0.049 119.088 119.070 -0.051 0.000 2.502 221 H HA 0.202 4.754 4.556 -0.006 0.000 0.327 221 H C 1.090 176.398 175.328 -0.032 0.000 1.099 221 H CA 0.021 56.049 56.048 -0.033 0.000 1.323 221 H CB 1.510 31.258 29.762 -0.023 0.000 1.450 221 H HN 0.923 nan 8.280 nan 0.000 0.502 222 G N 1.926 110.748 108.800 0.038 0.000 2.356 222 G HA2 -0.199 3.757 3.960 -0.006 0.000 0.296 222 G HA3 -0.199 3.757 3.960 -0.006 0.000 0.296 222 G C 0.438 175.339 174.900 0.002 0.000 1.022 222 G CA 0.207 45.313 45.100 0.010 0.000 0.961 222 G HN 0.931 nan 8.290 nan 0.000 0.510 223 A N 0.401 123.215 122.820 -0.010 0.000 2.566 223 A HA 0.551 4.868 4.320 -0.006 0.000 0.245 223 A C 1.127 178.702 177.584 -0.015 0.000 1.056 223 A CA 1.270 53.297 52.037 -0.017 0.000 0.757 223 A CB 0.093 19.074 19.000 -0.032 0.000 0.979 223 A HN 1.908 nan 8.150 nan 0.000 0.508 224 T N 1.011 115.560 114.554 -0.009 0.000 2.925 224 T HA 0.447 4.793 4.350 -0.006 0.000 0.285 224 T C 1.069 175.769 174.700 -0.001 0.000 1.021 224 T CA -0.379 61.718 62.100 -0.005 0.000 1.042 224 T CB 1.116 69.983 68.868 -0.002 0.000 1.037 224 T HN 0.630 nan 8.240 nan 0.000 0.481 225 L N 1.109 122.333 121.223 0.002 0.000 2.043 225 L HA -0.127 4.209 4.340 -0.006 0.000 0.212 225 L C 2.494 179.371 176.870 0.012 0.000 1.075 225 L CA 2.307 57.153 54.840 0.010 0.000 0.752 225 L CB -0.481 41.585 42.059 0.011 0.000 0.891 225 L HN 0.997 nan 8.230 nan 0.000 0.432 226 D N -0.937 119.468 120.400 0.008 0.000 2.144 226 D HA -0.237 4.400 4.640 -0.006 0.000 0.199 226 D C 2.091 178.396 176.300 0.008 0.000 0.984 226 D CA 1.560 55.565 54.000 0.008 0.000 0.834 226 D CB 0.096 40.900 40.800 0.006 0.000 0.955 226 D HN 0.581 nan 8.370 nan 0.000 0.465 227 S N -0.431 115.272 115.700 0.006 0.000 2.399 227 S HA -0.178 4.288 4.470 -0.006 0.000 0.231 227 S C 2.005 176.611 174.600 0.009 0.000 1.022 227 S CA 0.807 59.009 58.200 0.005 0.000 0.983 227 S CB -0.240 62.960 63.200 -0.001 0.000 0.803 227 S HN 0.110 nan 8.310 nan 0.000 0.480 228 M N 2.100 121.709 119.600 0.015 0.000 2.160 228 M HA 0.413 4.889 4.480 -0.006 0.000 0.264 228 M C 2.479 178.795 176.300 0.026 0.000 1.073 228 M CA 1.130 56.445 55.300 0.025 0.000 1.142 228 M CB -1.355 31.265 32.600 0.034 0.000 1.358 228 M HN 0.444 nan 8.290 nan 0.000 0.422 229 A N -0.785 122.049 122.820 0.023 0.000 2.019 229 A HA -0.174 4.142 4.320 -0.006 0.000 0.219 229 A C 2.200 179.794 177.584 0.017 0.000 1.164 229 A CA 1.537 53.587 52.037 0.022 0.000 0.644 229 A CB -0.642 18.370 19.000 0.019 0.000 0.805 229 A HN 0.463 nan 8.150 nan 0.000 0.449 230 K N -0.772 119.636 120.400 0.013 0.000 2.432 230 K HA 0.157 4.473 4.320 -0.006 0.000 0.196 230 K C 0.045 176.648 176.600 0.005 0.000 1.038 230 K CA -0.074 56.218 56.287 0.008 0.000 0.986 230 K CB -0.209 32.294 32.500 0.005 0.000 0.782 230 K HN 0.463 nan 8.250 nan 0.000 0.485 231 L N 1.223 122.451 121.223 0.008 0.000 2.464 231 L HA 0.124 4.460 4.340 -0.006 0.000 0.264 231 L C 0.408 177.275 176.870 -0.005 0.000 1.199 231 L CA -0.294 54.547 54.840 0.001 0.000 0.818 231 L CB 0.380 42.443 42.059 0.007 0.000 1.102 231 L HN -0.064 nan 8.230 nan 0.000 0.473 232 R N 1.519 122.008 120.500 -0.019 0.000 2.357 232 R HA 0.284 4.620 4.340 -0.006 0.000 0.296 232 R C -2.279 173.994 176.300 -0.045 0.000 1.052 232 R CA -1.544 54.539 56.100 -0.029 0.000 0.988 232 R CB 0.536 30.811 30.300 -0.041 0.000 1.025 232 R HN 0.305 nan 8.270 nan 0.000 0.469 233 P HA -0.101 nan 4.420 nan 0.000 0.261 233 P C -0.474 176.749 177.300 -0.130 0.000 1.173 233 P CA 0.473 63.551 63.100 -0.037 0.000 0.760 233 P CB 0.905 32.605 31.700 0.000 0.000 0.783 234 A N 2.145 124.795 122.820 -0.283 0.000 2.044 234 A HA 0.095 4.411 4.320 -0.006 0.000 0.213 234 A C 1.097 178.226 177.584 -0.759 0.000 1.169 234 A CA 0.887 52.542 52.037 -0.637 0.000 0.724 234 A CB -0.596 17.768 19.000 -1.060 0.000 0.840 234 A HN 0.479 nan 8.150 nan 0.000 0.463 235 F N -0.899 119.035 119.950 -0.027 0.000 2.619 235 F HA 0.300 4.824 4.527 -0.005 0.000 0.281 235 F C 0.353 176.133 175.800 -0.033 0.000 1.065 235 F CA -0.449 57.529 58.000 -0.036 0.000 1.304 235 F CB 0.479 39.453 39.000 -0.044 0.000 1.059 235 F HN 0.022 nan 8.300 nan 0.000 0.648 236 D N 0.191 120.672 120.400 0.135 0.000 2.629 236 D HA 0.226 4.862 4.640 -0.006 0.000 0.250 236 D C 0.618 176.935 176.300 0.027 0.000 1.126 236 D CA -0.162 53.875 54.000 0.062 0.000 0.852 236 D CB 1.943 42.771 40.800 0.045 0.000 1.335 236 D HN -0.281 nan 8.370 nan 0.000 0.518 237 K N 1.489 121.898 120.400 0.014 0.000 2.211 237 K HA -0.093 4.224 4.320 -0.006 0.000 0.203 237 K C 0.944 177.548 176.600 0.005 0.000 1.050 237 K CA 0.933 57.222 56.287 0.004 0.000 0.945 237 K CB 0.014 32.516 32.500 0.003 0.000 0.732 237 K HN 0.649 nan 8.250 nan 0.000 0.451 238 E N -0.517 119.688 120.200 0.009 0.000 2.651 238 E HA 0.265 4.611 4.350 -0.006 0.000 0.213 238 E C 0.579 177.187 176.600 0.013 0.000 1.028 238 E CA -0.403 56.003 56.400 0.009 0.000 1.183 238 E CB 0.168 29.872 29.700 0.006 0.000 1.188 238 E HN 0.034 nan 8.360 nan 0.000 0.444 239 G N 0.087 108.900 108.800 0.022 0.000 2.489 239 G HA2 0.164 4.121 3.960 -0.006 0.000 0.271 239 G HA3 0.164 4.121 3.960 -0.006 0.000 0.271 239 G C 0.340 175.263 174.900 0.039 0.000 1.427 239 G CA 0.410 45.531 45.100 0.034 0.000 1.057 239 G HN 0.159 nan 8.290 nan 0.000 0.532 240 T N -2.323 112.266 114.554 0.058 0.000 3.151 240 T HA 0.145 4.491 4.350 -0.006 0.000 0.257 240 T C 0.285 175.040 174.700 0.093 0.000 0.872 240 T CA -0.079 62.056 62.100 0.059 0.000 0.873 240 T CB 0.111 69.005 68.868 0.044 0.000 1.272 240 T HN 0.207 nan 8.240 nan 0.000 0.543 241 V N 4.185 124.183 119.914 0.139 0.000 2.488 241 V HA 0.539 4.655 4.120 -0.006 0.000 0.277 241 V C 0.712 176.950 176.094 0.240 0.000 1.046 241 V CA -0.003 62.438 62.300 0.235 0.000 0.986 241 V CB 0.812 32.810 31.823 0.290 0.000 0.989 241 V HN 0.659 nan 8.190 nan 0.000 0.475 242 T N 1.758 116.433 114.554 0.202 0.000 2.888 242 T HA 0.681 5.027 4.350 -0.006 0.000 0.288 242 T C 0.960 175.737 174.700 0.128 0.000 1.063 242 T CA -0.085 62.069 62.100 0.089 0.000 1.010 242 T CB 2.002 70.903 68.868 0.055 0.000 1.214 242 T HN 0.592 nan 8.240 nan 0.000 0.533 243 A N -0.047 122.794 122.820 0.035 0.000 2.067 243 A HA 0.291 4.607 4.320 -0.006 0.000 0.219 243 A C 2.183 179.828 177.584 0.102 0.000 1.158 243 A CA 1.491 53.567 52.037 0.065 0.000 0.661 243 A CB -1.370 17.637 19.000 0.013 0.000 0.801 243 A HN 1.105 nan 8.150 nan 0.000 0.452 244 G N 0.508 109.358 108.800 0.083 0.000 2.494 244 G HA2 -0.093 3.863 3.960 -0.006 0.000 0.216 244 G HA3 -0.093 3.863 3.960 -0.006 0.000 0.216 244 G C 0.949 175.911 174.900 0.103 0.000 1.140 244 G CA 0.899 46.044 45.100 0.076 0.000 0.801 244 G HN 0.749 nan 8.290 nan 0.000 0.536 245 N N -0.073 118.711 118.700 0.140 0.000 2.214 245 N HA 0.472 5.208 4.740 -0.006 0.000 0.214 245 N C 0.287 175.918 175.510 0.202 0.000 1.132 245 N CA 0.138 53.292 53.050 0.172 0.000 0.856 245 N CB 0.553 39.143 38.487 0.171 0.000 1.020 245 N HN 0.240 nan 8.380 nan 0.000 0.509 246 A N -0.607 122.325 122.820 0.188 0.000 2.311 246 A HA 0.701 5.017 4.320 -0.006 0.000 0.334 246 A C 0.178 177.766 177.584 0.008 0.000 1.139 246 A CA -0.659 51.421 52.037 0.072 0.000 0.830 246 A CB 1.091 20.218 19.000 0.211 0.000 1.234 246 A HN 0.196 nan 8.150 nan 0.000 0.483 247 S N -0.573 115.032 115.700 -0.159 0.000 2.617 247 S HA 0.549 5.015 4.470 -0.006 0.000 0.259 247 S C 0.816 175.403 174.600 -0.020 0.000 1.301 247 S CA 0.236 58.412 58.200 -0.040 0.000 0.984 247 S CB 0.556 63.676 63.200 -0.134 0.000 0.954 247 S HN 1.248 nan 8.310 nan 0.000 0.572 248 G N 0.256 109.012 108.800 -0.074 0.000 2.857 248 G HA2 0.607 4.564 3.960 -0.006 0.000 0.217 248 G HA3 0.607 4.564 3.960 -0.006 0.000 0.217 248 G C -1.384 173.348 174.900 -0.279 0.000 1.357 248 G CA -0.781 44.180 45.100 -0.232 0.000 1.033 248 G HN 0.672 nan 8.290 nan 0.000 0.571 249 L N 0.673 121.658 121.223 -0.398 0.000 2.325 249 L HA 0.501 4.838 4.340 -0.006 0.000 0.281 249 L C -0.833 175.859 176.870 -0.297 0.000 1.004 249 L CA -0.629 53.956 54.840 -0.425 0.000 0.823 249 L CB 1.800 43.324 42.059 -0.891 0.000 1.236 249 L HN 0.480 nan 8.230 nan 0.000 0.415 250 N N 0.998 119.593 118.700 -0.174 0.000 2.732 250 N HA 0.544 5.280 4.740 -0.006 0.000 0.259 250 N C -1.889 173.617 175.510 -0.005 0.000 1.402 250 N CA -0.975 52.022 53.050 -0.089 0.000 0.829 250 N CB 1.877 40.266 38.487 -0.164 0.000 1.495 250 N HN 0.376 nan 8.380 nan 0.000 0.511 251 D N -0.372 120.056 120.400 0.046 0.000 2.498 251 D HA 0.742 5.378 4.640 -0.006 0.000 0.247 251 D C -0.141 176.230 176.300 0.119 0.000 1.070 251 D CA -0.273 53.785 54.000 0.097 0.000 0.842 251 D CB 1.848 42.776 40.800 0.212 0.000 1.361 251 D HN 0.667 nan 8.370 nan 0.000 0.484 252 G N -0.522 108.280 108.800 0.004 0.000 2.322 252 G HA2 0.636 4.592 3.960 -0.006 0.000 0.295 252 G HA3 0.636 4.592 3.960 -0.006 0.000 0.295 252 G C -1.951 172.876 174.900 -0.122 0.000 1.369 252 G CA -0.259 44.809 45.100 -0.053 0.000 0.821 252 G HN 0.616 nan 8.290 nan 0.000 0.536 253 A N -1.333 121.408 122.820 -0.132 0.000 2.556 253 A HA 1.123 5.440 4.320 -0.006 0.000 0.294 253 A C -0.407 177.138 177.584 -0.066 0.000 1.091 253 A CA 0.148 52.119 52.037 -0.110 0.000 0.704 253 A CB 1.666 20.579 19.000 -0.145 0.000 1.300 253 A HN 2.594 nan 8.150 nan 0.000 0.406 254 A N -0.218 122.573 122.820 -0.048 0.000 2.513 254 A HA 0.939 5.255 4.320 -0.006 0.000 0.296 254 A C -0.508 177.064 177.584 -0.019 0.000 1.052 254 A CA 0.271 52.298 52.037 -0.017 0.000 0.714 254 A CB 0.901 19.899 19.000 -0.003 0.000 1.279 254 A HN 2.660 nan 8.150 nan 0.000 0.397 255 A N 0.510 123.331 122.820 0.001 0.000 2.583 255 A HA 1.064 5.380 4.320 -0.006 0.000 0.289 255 A C -0.490 177.100 177.584 0.010 0.000 1.151 255 A CA -0.106 51.924 52.037 -0.012 0.000 0.695 255 A CB 1.091 20.072 19.000 -0.031 0.000 1.290 255 A HN 2.640 nan 8.150 nan 0.000 0.419 256 A N -0.350 122.462 122.820 -0.013 0.000 2.475 256 A HA 0.735 5.051 4.320 -0.006 0.000 0.301 256 A C -1.363 176.210 177.584 -0.020 0.000 1.059 256 A CA -0.395 51.637 52.037 -0.008 0.000 0.710 256 A CB 1.253 20.241 19.000 -0.019 0.000 1.288 256 A HN 1.626 nan 8.150 nan 0.000 0.408 257 L N 2.661 123.879 121.223 -0.009 0.000 2.282 257 L HA 0.625 4.961 4.340 -0.006 0.000 0.288 257 L C -1.274 175.585 176.870 -0.017 0.000 1.033 257 L CA -0.586 54.246 54.840 -0.013 0.000 0.807 257 L CB 0.793 42.852 42.059 0.000 0.000 1.209 257 L HN 0.571 nan 8.230 nan 0.000 0.423 258 L N 6.138 127.348 121.223 -0.021 0.000 2.341 258 L HA 0.670 5.006 4.340 -0.006 0.000 0.267 258 L C -0.150 176.713 176.870 -0.012 0.000 1.009 258 L CA -0.526 54.301 54.840 -0.020 0.000 0.819 258 L CB 1.729 43.770 42.059 -0.030 0.000 1.323 258 L HN 0.822 nan 8.230 nan 0.000 0.425 259 M N -0.144 119.451 119.600 -0.008 0.000 2.773 259 M HA 0.485 4.961 4.480 -0.006 0.000 0.270 259 M C -0.218 176.082 176.300 0.001 0.000 1.238 259 M CA -0.744 54.555 55.300 -0.002 0.000 0.832 259 M CB 2.088 34.688 32.600 0.001 0.000 1.672 259 M HN 0.459 nan 8.290 nan 0.000 0.480 260 S N -0.003 115.700 115.700 0.004 0.000 2.563 260 S HA 0.026 4.492 4.470 -0.006 0.000 0.284 260 S C 0.734 175.338 174.600 0.007 0.000 1.331 260 S CA 0.671 58.875 58.200 0.007 0.000 1.047 260 S CB 0.863 64.069 63.200 0.009 0.000 0.859 260 S HN 0.968 nan 8.310 nan 0.000 0.514 261 E N 2.756 122.961 120.200 0.009 0.000 2.097 261 E HA -0.203 4.143 4.350 -0.006 0.000 0.196 261 E C 2.127 178.733 176.600 0.010 0.000 1.000 261 E CA 1.453 57.859 56.400 0.010 0.000 0.804 261 E CB -0.577 29.132 29.700 0.014 0.000 0.740 261 E HN 0.902 nan 8.360 nan 0.000 0.454 262 A N 0.736 123.562 122.820 0.010 0.000 1.930 262 A HA -0.208 4.108 4.320 -0.006 0.000 0.217 262 A C 1.995 179.584 177.584 0.008 0.000 1.175 262 A CA 1.620 53.663 52.037 0.010 0.000 0.627 262 A CB -0.532 18.474 19.000 0.010 0.000 0.815 262 A HN 0.397 nan 8.150 nan 0.000 0.443 263 E N 0.228 120.433 120.200 0.008 0.000 2.085 263 E HA -0.136 4.211 4.350 -0.006 0.000 0.194 263 E C 1.988 178.592 176.600 0.007 0.000 0.994 263 E CA 1.565 57.969 56.400 0.007 0.000 0.801 263 E CB -0.337 29.367 29.700 0.007 0.000 0.743 263 E HN 0.503 nan 8.360 nan 0.000 0.453 264 A N -0.008 122.816 122.820 0.006 0.000 1.930 264 A HA -0.147 4.169 4.320 -0.006 0.000 0.217 264 A C 2.374 179.962 177.584 0.006 0.000 1.175 264 A CA 1.687 53.728 52.037 0.005 0.000 0.627 264 A CB -0.864 18.138 19.000 0.004 0.000 0.815 264 A HN 0.330 nan 8.150 nan 0.000 0.443 265 S N -0.540 115.165 115.700 0.007 0.000 2.356 265 S HA -0.181 4.285 4.470 -0.006 0.000 0.223 265 S C 2.189 176.793 174.600 0.007 0.000 1.032 265 S CA 1.420 59.625 58.200 0.008 0.000 1.005 265 S CB -0.329 62.877 63.200 0.009 0.000 0.867 265 S HN 0.626 nan 8.310 nan 0.000 0.449 266 R N 0.447 120.951 120.500 0.007 0.000 2.103 266 R HA -0.033 4.303 4.340 -0.006 0.000 0.242 266 R C 2.323 178.627 176.300 0.007 0.000 1.142 266 R CA 1.619 57.724 56.100 0.007 0.000 0.960 266 R CB -0.290 30.014 30.300 0.007 0.000 0.858 266 R HN 0.399 nan 8.270 nan 0.000 0.439 267 R N -0.296 120.208 120.500 0.007 0.000 2.313 267 R HA 0.075 4.411 4.340 -0.006 0.000 0.199 267 R C 1.013 177.318 176.300 0.008 0.000 0.958 267 R CA 0.519 56.623 56.100 0.008 0.000 1.047 267 R CB 0.294 30.599 30.300 0.008 0.000 0.955 267 R HN 0.397 nan 8.270 nan 0.000 0.481 268 G N 1.703 110.508 108.800 0.008 0.000 2.179 268 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.257 268 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.257 268 G C 0.137 175.042 174.900 0.008 0.000 1.010 268 G CA -0.052 45.053 45.100 0.008 0.000 0.736 268 G HN 0.282 nan 8.290 nan 0.000 0.513 269 I N 0.278 120.852 120.570 0.008 0.000 2.416 269 I HA 0.220 4.386 4.170 -0.006 0.000 0.288 269 I C 0.752 176.872 176.117 0.005 0.000 1.051 269 I CA -0.585 60.719 61.300 0.007 0.000 1.375 269 I CB 1.391 39.395 38.000 0.006 0.000 1.407 269 I HN 0.075 nan 8.210 nan 0.000 0.516 270 Q N 9.533 129.336 119.800 0.004 0.000 2.423 270 Q HA 0.307 4.644 4.340 -0.006 0.000 0.235 270 Q C -2.380 173.614 176.000 -0.010 0.000 1.100 270 Q CA -1.858 53.945 55.803 -0.000 0.000 0.908 270 Q CB 0.310 29.050 28.738 0.003 0.000 1.312 270 Q HN 0.242 nan 8.270 nan 0.000 0.497 271 P HA 0.003 nan 4.420 nan 0.000 0.272 271 P C 0.126 177.396 177.300 -0.050 0.000 1.223 271 P CA -0.503 62.580 63.100 -0.027 0.000 0.784 271 P CB 0.795 32.485 31.700 -0.017 0.000 0.923 272 L N 0.246 121.417 121.223 -0.086 0.000 2.291 272 L HA 0.224 4.560 4.340 -0.006 0.000 0.214 272 L C 1.250 178.067 176.870 -0.088 0.000 1.120 272 L CA 1.322 56.077 54.840 -0.142 0.000 0.799 272 L CB -1.452 40.458 42.059 -0.250 0.000 0.925 272 L HN 0.725 nan 8.230 nan 0.000 0.446 273 G N -1.241 107.530 108.800 -0.048 0.000 2.429 273 G HA2 0.260 4.216 3.960 -0.006 0.000 0.300 273 G HA3 0.260 4.216 3.960 -0.006 0.000 0.300 273 G C -1.230 173.674 174.900 0.007 0.000 1.598 273 G CA -0.947 44.146 45.100 -0.011 0.000 0.863 273 G HN -0.043 nan 8.290 nan 0.000 0.614 274 R N 1.435 121.955 120.500 0.033 0.000 2.265 274 R HA 0.498 4.834 4.340 -0.006 0.000 0.314 274 R C 0.063 176.388 176.300 0.042 0.000 1.053 274 R CA -0.726 55.396 56.100 0.037 0.000 0.931 274 R CB 0.456 30.785 30.300 0.048 0.000 1.024 274 R HN 0.405 nan 8.270 nan 0.000 0.457 275 I N 6.951 127.536 120.570 0.025 0.000 2.471 275 I HA -0.065 4.101 4.170 -0.006 0.000 0.294 275 I C 1.574 177.696 176.117 0.008 0.000 1.123 275 I CA -0.120 61.195 61.300 0.025 0.000 1.336 275 I CB 1.023 39.037 38.000 0.022 0.000 1.430 275 I HN 0.638 nan 8.210 nan 0.000 0.533 276 V N 2.985 122.874 119.914 -0.042 0.000 2.878 276 V HA 0.134 4.250 4.120 -0.006 0.000 0.250 276 V C 0.747 176.744 176.094 -0.161 0.000 1.075 276 V CA 1.170 63.386 62.300 -0.140 0.000 1.096 276 V CB -0.114 31.543 31.823 -0.277 0.000 0.724 276 V HN 0.779 nan 8.190 nan 0.000 0.467 277 S N -1.002 114.639 115.700 -0.097 0.000 2.611 277 S HA 0.571 5.037 4.470 -0.006 0.000 0.270 277 S C -1.422 173.250 174.600 0.121 0.000 1.131 277 S CA -0.303 57.868 58.200 -0.049 0.000 0.826 277 S CB 1.099 64.172 63.200 -0.212 0.000 1.095 277 S HN 1.485 nan 8.310 nan 0.000 0.461 278 W N 0.516 121.775 121.300 -0.067 0.000 3.025 278 W HA 0.836 5.490 4.660 -0.010 0.000 0.343 278 W C -1.822 174.687 176.519 -0.017 0.000 1.246 278 W CA -0.782 56.547 57.345 -0.028 0.000 1.178 278 W CB 0.958 30.410 29.460 -0.014 0.000 1.463 278 W HN 1.581 nan 8.180 nan 0.000 0.578 279 A N 1.244 123.896 122.820 -0.280 0.000 2.605 279 A HA 0.665 4.981 4.320 -0.006 0.000 0.294 279 A C -1.645 175.875 177.584 -0.106 0.000 1.062 279 A CA -0.405 51.308 52.037 -0.540 0.000 0.682 279 A CB 1.656 20.487 19.000 -0.282 0.000 1.278 279 A HN 0.800 nan 8.150 nan 0.000 0.410 280 T N 0.588 115.063 114.554 -0.132 0.000 2.921 280 T HA 0.633 4.979 4.350 -0.006 0.000 0.297 280 T C -1.450 173.255 174.700 0.009 0.000 1.013 280 T CA -0.258 61.890 62.100 0.080 0.000 0.990 280 T CB 0.994 70.027 68.868 0.275 0.000 1.023 280 T HN 1.138 nan 8.240 nan 0.000 0.447 281 V N 3.217 123.147 119.914 0.027 0.000 2.914 281 V HA 0.863 4.979 4.120 -0.006 0.000 0.314 281 V C 0.895 177.009 176.094 0.033 0.000 1.084 281 V CA -0.815 61.493 62.300 0.013 0.000 0.963 281 V CB 2.194 34.014 31.823 -0.004 0.000 1.025 281 V HN 1.052 nan 8.190 nan 0.000 0.432 282 G N 0.946 109.760 108.800 0.023 0.000 2.425 282 G HA2 0.695 4.651 3.960 -0.006 0.000 0.302 282 G HA3 0.695 4.651 3.960 -0.006 0.000 0.302 282 G C -0.597 174.318 174.900 0.024 0.000 1.159 282 G CA -0.200 44.916 45.100 0.026 0.000 0.865 282 G HN 1.105 nan 8.290 nan 0.000 0.515 283 V N -1.628 118.305 119.914 0.032 0.000 3.156 283 V HA 0.583 4.699 4.120 -0.006 0.000 0.310 283 V C -0.431 175.686 176.094 0.038 0.000 1.234 283 V CA -1.345 60.977 62.300 0.035 0.000 1.065 283 V CB 1.783 33.635 31.823 0.047 0.000 1.088 283 V HN 0.581 nan 8.190 nan 0.000 0.451 284 D N 1.889 122.315 120.400 0.044 0.000 2.472 284 D HA 0.168 4.805 4.640 -0.006 0.000 0.248 284 D C -1.565 174.791 176.300 0.092 0.000 1.174 284 D CA -1.050 52.985 54.000 0.060 0.000 0.883 284 D CB 1.811 42.646 40.800 0.058 0.000 1.149 284 D HN 0.369 nan 8.370 nan 0.000 0.488 285 P HA -0.192 nan 4.420 nan 0.000 0.216 285 P C 1.176 178.601 177.300 0.208 0.000 1.154 285 P CA 1.442 64.665 63.100 0.204 0.000 0.865 285 P CB 0.228 32.123 31.700 0.325 0.000 0.789 286 K N -0.525 119.984 120.400 0.182 0.000 2.152 286 K HA -0.074 4.242 4.320 -0.006 0.000 0.206 286 K C 1.013 177.620 176.600 0.011 0.000 1.048 286 K CA 1.539 57.862 56.287 0.060 0.000 0.933 286 K CB -0.314 32.153 32.500 -0.055 0.000 0.721 286 K HN 0.172 nan 8.250 nan 0.000 0.447 287 V N -0.568 119.368 119.914 0.037 0.000 2.759 287 V HA 0.106 4.222 4.120 -0.006 0.000 0.342 287 V C 0.993 177.108 176.094 0.035 0.000 1.228 287 V CA -0.460 61.854 62.300 0.024 0.000 1.302 287 V CB 0.021 31.881 31.823 0.061 0.000 1.496 287 V HN 0.133 nan 8.190 nan 0.000 0.628 288 M N 1.022 120.649 119.600 0.045 0.000 2.195 288 M HA 0.119 4.595 4.480 -0.006 0.000 0.260 288 M C 1.788 178.115 176.300 0.046 0.000 1.066 288 M CA 2.581 57.919 55.300 0.063 0.000 1.089 288 M CB -1.472 31.185 32.600 0.094 0.000 1.377 288 M HN 0.308 nan 8.290 nan 0.000 0.411 289 G N -0.094 108.718 108.800 0.019 0.000 2.501 289 G HA2 -0.173 3.783 3.960 -0.006 0.000 0.220 289 G HA3 -0.173 3.783 3.960 -0.006 0.000 0.220 289 G C 1.532 176.413 174.900 -0.032 0.000 1.114 289 G CA 1.281 46.386 45.100 0.009 0.000 0.757 289 G HN 0.739 nan 8.290 nan 0.000 0.559 290 T N -1.967 112.573 114.554 -0.023 0.000 3.085 290 T HA 0.169 4.516 4.350 -0.006 0.000 0.263 290 T C 2.380 177.082 174.700 0.002 0.000 1.127 290 T CA 1.065 63.148 62.100 -0.027 0.000 1.103 290 T CB -0.085 68.813 68.868 0.050 0.000 0.921 290 T HN 0.188 nan 8.240 nan 0.000 0.510 291 G N 2.966 111.781 108.800 0.025 0.000 2.597 291 G HA2 -0.212 3.745 3.960 -0.006 0.000 0.222 291 G HA3 -0.212 3.745 3.960 -0.006 0.000 0.222 291 G C -0.520 174.403 174.900 0.039 0.000 1.135 291 G CA 0.965 46.088 45.100 0.039 0.000 0.759 291 G HN 0.471 nan 8.290 nan 0.000 0.595 292 P HA -0.060 nan 4.420 nan 0.000 0.218 292 P C 1.789 179.102 177.300 0.022 0.000 1.146 292 P CA 0.674 63.810 63.100 0.059 0.000 0.813 292 P CB -0.031 31.719 31.700 0.082 0.000 0.778 293 I N 0.604 121.162 120.570 -0.021 0.000 2.094 293 I HA -0.132 4.034 4.170 -0.006 0.000 0.234 293 I C -0.369 175.730 176.117 -0.030 0.000 1.063 293 I CA 1.829 63.095 61.300 -0.057 0.000 1.328 293 I CB -1.937 36.036 38.000 -0.044 0.000 1.058 293 I HN 0.030 nan 8.210 nan 0.000 0.400 294 P HA -0.159 nan 4.420 nan 0.000 0.217 294 P C 1.327 178.624 177.300 -0.005 0.000 1.150 294 P CA 1.970 65.067 63.100 -0.005 0.000 0.832 294 P CB -0.024 31.678 31.700 0.003 0.000 0.787 295 A N 0.322 123.150 122.820 0.014 0.000 1.898 295 A HA -0.114 4.202 4.320 -0.006 0.000 0.216 295 A C 2.481 180.088 177.584 0.038 0.000 1.181 295 A CA 2.052 54.103 52.037 0.024 0.000 0.620 295 A CB -1.438 17.598 19.000 0.060 0.000 0.819 295 A HN 0.180 nan 8.150 nan 0.000 0.442 296 S N -0.500 115.239 115.700 0.064 0.000 2.368 296 S HA -0.115 4.351 4.470 -0.006 0.000 0.224 296 S C 2.066 176.705 174.600 0.064 0.000 1.029 296 S CA 1.183 59.449 58.200 0.109 0.000 0.988 296 S CB -0.292 63.007 63.200 0.165 0.000 0.838 296 S HN 0.570 nan 8.310 nan 0.000 0.462 297 R N 1.090 121.596 120.500 0.010 0.000 2.073 297 R HA -0.043 4.294 4.340 -0.006 0.000 0.234 297 R C 2.368 178.664 176.300 -0.006 0.000 1.134 297 R CA 1.239 57.337 56.100 -0.002 0.000 0.952 297 R CB -0.227 30.059 30.300 -0.024 0.000 0.850 297 R HN 0.081 nan 8.270 nan 0.000 0.433 298 K N 0.961 121.344 120.400 -0.028 0.000 2.097 298 K HA -0.025 4.291 4.320 -0.006 0.000 0.205 298 K C 1.768 178.316 176.600 -0.087 0.000 1.050 298 K CA 1.713 57.962 56.287 -0.065 0.000 0.938 298 K CB -0.458 31.988 32.500 -0.089 0.000 0.718 298 K HN 0.156 nan 8.250 nan 0.000 0.442 299 A N 0.608 123.391 122.820 -0.062 0.000 1.902 299 A HA -0.096 4.220 4.320 -0.006 0.000 0.217 299 A C 2.318 179.859 177.584 -0.072 0.000 1.181 299 A CA 1.531 53.524 52.037 -0.074 0.000 0.623 299 A CB -0.606 18.399 19.000 0.008 0.000 0.818 299 A HN 0.309 nan 8.150 nan 0.000 0.443 300 L N -0.908 120.325 121.223 0.016 0.000 2.109 300 L HA -0.161 4.175 4.340 -0.006 0.000 0.207 300 L C 2.660 179.541 176.870 0.018 0.000 1.086 300 L CA 1.654 56.541 54.840 0.078 0.000 0.760 300 L CB -0.394 41.775 42.059 0.184 0.000 0.910 300 L HN 0.623 nan 8.230 nan 0.000 0.437 301 E N 0.541 120.735 120.200 -0.009 0.000 2.072 301 E HA -0.239 4.107 4.350 -0.006 0.000 0.191 301 E C 2.324 178.883 176.600 -0.068 0.000 0.985 301 E CA 1.027 57.415 56.400 -0.020 0.000 0.801 301 E CB 0.084 29.768 29.700 -0.027 0.000 0.750 301 E HN 0.354 nan 8.360 nan 0.000 0.452 302 R N -0.086 120.345 120.500 -0.115 0.000 2.105 302 R HA -0.110 4.226 4.340 -0.006 0.000 0.239 302 R C 2.289 178.465 176.300 -0.207 0.000 1.135 302 R CA 1.256 57.263 56.100 -0.155 0.000 0.967 302 R CB -0.258 29.926 30.300 -0.193 0.000 0.861 302 R HN 0.184 nan 8.270 nan 0.000 0.442 303 A N -0.165 122.458 122.820 -0.328 0.000 2.167 303 A HA 0.134 4.450 4.320 -0.006 0.000 0.214 303 A C 1.438 178.777 177.584 -0.408 0.000 1.151 303 A CA 0.885 52.566 52.037 -0.593 0.000 0.735 303 A CB -0.196 17.969 19.000 -1.392 0.000 0.802 303 A HN 0.473 nan 8.150 nan 0.000 0.467 304 G N -2.764 105.957 108.800 -0.131 0.000 2.160 304 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.251 304 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.251 304 G C -0.309 174.773 174.900 0.303 0.000 1.008 304 G CA 0.293 45.432 45.100 0.066 0.000 0.724 304 G HN 0.363 nan 8.290 nan 0.000 0.514 305 W N 0.583 121.898 121.300 0.025 0.000 2.512 305 W HA 0.674 5.331 4.660 -0.004 0.000 0.335 305 W C 0.650 177.191 176.519 0.036 0.000 1.088 305 W CA -1.714 55.651 57.345 0.034 0.000 1.236 305 W CB 0.877 30.365 29.460 0.046 0.000 1.307 305 W HN 0.017 nan 8.180 nan 0.000 0.567 306 K N 2.542 123.076 120.400 0.223 0.000 2.144 306 K HA 0.254 4.570 4.320 -0.006 0.000 0.270 306 K C 1.304 177.996 176.600 0.153 0.000 1.005 306 K CA -0.634 55.736 56.287 0.139 0.000 0.932 306 K CB 1.429 33.974 32.500 0.076 0.000 1.021 306 K HN 0.343 nan 8.250 nan 0.000 0.462 307 I N 1.476 122.133 120.570 0.144 0.000 2.236 307 I HA -0.302 3.864 4.170 -0.006 0.000 0.249 307 I C 2.056 178.276 176.117 0.172 0.000 1.102 307 I CA 1.776 63.188 61.300 0.187 0.000 1.365 307 I CB -0.357 37.718 38.000 0.125 0.000 1.051 307 I HN 0.932 nan 8.210 nan 0.000 0.420 308 G N -0.369 108.492 108.800 0.101 0.000 2.598 308 G HA2 -0.171 3.785 3.960 -0.006 0.000 0.215 308 G HA3 -0.171 3.785 3.960 -0.006 0.000 0.215 308 G C 1.104 176.005 174.900 0.003 0.000 1.131 308 G CA 0.371 45.509 45.100 0.064 0.000 0.785 308 G HN 0.302 nan 8.290 nan 0.000 0.539 309 D N 0.259 120.635 120.400 -0.040 0.000 2.312 309 D HA 0.019 4.655 4.640 -0.006 0.000 0.211 309 D C 1.170 177.329 176.300 -0.235 0.000 0.964 309 D CA 0.172 54.065 54.000 -0.178 0.000 0.877 309 D CB 0.125 40.735 40.800 -0.316 0.000 0.924 309 D HN 0.253 nan 8.370 nan 0.000 0.515 310 L N 1.213 122.371 121.223 -0.109 0.000 2.380 310 L HA 0.094 4.430 4.340 -0.006 0.000 0.273 310 L C 1.224 178.037 176.870 -0.094 0.000 1.138 310 L CA -0.117 54.663 54.840 -0.099 0.000 0.832 310 L CB 1.026 43.105 42.059 0.034 0.000 1.124 310 L HN -0.202 nan 8.230 nan 0.000 0.454 311 D N 2.080 122.411 120.400 -0.115 0.000 2.380 311 D HA 0.194 4.830 4.640 -0.006 0.000 0.212 311 D C -0.169 176.079 176.300 -0.087 0.000 1.021 311 D CA 0.582 54.527 54.000 -0.092 0.000 0.884 311 D CB 1.113 41.856 40.800 -0.094 0.000 1.001 311 D HN 0.134 nan 8.370 nan 0.000 0.506 312 L N 0.591 121.758 121.223 -0.093 0.000 2.466 312 L HA 0.397 4.733 4.340 -0.006 0.000 0.258 312 L C -1.614 175.166 176.870 -0.149 0.000 0.973 312 L CA -0.758 54.017 54.840 -0.109 0.000 0.826 312 L CB 2.654 44.674 42.059 -0.066 0.000 1.372 312 L HN -0.344 nan 8.230 nan 0.000 0.409 313 V N 2.912 122.684 119.914 -0.237 0.000 2.709 313 V HA 0.581 4.697 4.120 -0.006 0.000 0.308 313 V C -0.986 174.975 176.094 -0.222 0.000 1.062 313 V CA -0.699 61.401 62.300 -0.333 0.000 0.901 313 V CB 2.109 33.442 31.823 -0.817 0.000 1.003 313 V HN 0.648 nan 8.190 nan 0.000 0.425 314 E N 3.163 123.286 120.200 -0.128 0.000 2.102 314 E HA 0.632 4.978 4.350 -0.006 0.000 0.263 314 E C -0.532 176.056 176.600 -0.020 0.000 0.894 314 E CA -0.310 56.059 56.400 -0.051 0.000 0.746 314 E CB 2.063 31.769 29.700 0.010 0.000 1.129 314 E HN 0.764 nan 8.360 nan 0.000 0.416 315 A N 4.070 126.890 122.820 0.000 0.000 2.273 315 A HA 0.320 4.636 4.320 -0.006 0.000 0.315 315 A C 0.070 177.705 177.584 0.085 0.000 1.256 315 A CA -0.785 51.302 52.037 0.085 0.000 0.851 315 A CB 0.376 19.485 19.000 0.181 0.000 1.172 315 A HN 0.486 nan 8.150 nan 0.000 0.508 316 N N 1.779 120.517 118.700 0.064 0.000 2.492 316 N HA 0.097 4.833 4.740 -0.006 0.000 0.262 316 N C -0.268 175.240 175.510 -0.003 0.000 1.202 316 N CA 0.508 53.571 53.050 0.022 0.000 0.926 316 N CB 0.472 38.957 38.487 -0.003 0.000 1.078 316 N HN 0.608 nan 8.380 nan 0.000 0.454 317 E N 2.573 122.764 120.200 -0.015 0.000 2.206 317 E HA 0.250 4.596 4.350 -0.006 0.000 0.244 317 E C 0.389 176.899 176.600 -0.150 0.000 1.055 317 E CA -0.502 55.906 56.400 0.014 0.000 0.970 317 E CB 0.385 30.182 29.700 0.163 0.000 1.256 317 E HN 0.682 nan 8.360 nan 0.000 0.456 318 A N 2.668 125.346 122.820 -0.237 0.000 1.865 318 A HA -0.078 4.238 4.320 -0.006 0.000 0.217 318 A C 0.352 177.512 177.584 -0.706 0.000 1.191 318 A CA 1.226 52.982 52.037 -0.467 0.000 0.623 318 A CB 0.006 18.895 19.000 -0.184 0.000 0.826 318 A HN 0.427 nan 8.150 nan 0.000 0.444 319 F N -4.074 115.846 119.950 -0.049 0.000 2.591 319 F HA 0.579 5.102 4.527 -0.007 0.000 0.309 319 F C 1.070 176.826 175.800 -0.073 0.000 1.098 319 F CA -0.445 57.544 58.000 -0.019 0.000 0.937 319 F CB 1.675 40.654 39.000 -0.036 0.000 1.250 319 F HN 0.115 nan 8.300 nan 0.000 0.447 320 A N 2.007 124.900 122.820 0.120 0.000 1.927 320 A HA -0.156 4.160 4.320 -0.006 0.000 0.220 320 A C 2.283 179.716 177.584 -0.252 0.000 1.185 320 A CA 2.487 54.457 52.037 -0.111 0.000 0.639 320 A CB -1.134 17.932 19.000 0.110 0.000 0.820 320 A HN 0.966 nan 8.150 nan 0.000 0.451 321 A N 0.095 122.877 122.820 -0.063 0.000 1.873 321 A HA -0.286 4.030 4.320 -0.006 0.000 0.218 321 A C 2.158 179.631 177.584 -0.184 0.000 1.193 321 A CA 2.592 54.569 52.037 -0.100 0.000 0.629 321 A CB -0.721 18.248 19.000 -0.052 0.000 0.826 321 A HN 0.772 nan 8.150 nan 0.000 0.447 322 Q N -0.311 119.416 119.800 -0.122 0.000 2.123 322 Q HA 0.250 4.587 4.340 -0.006 0.000 0.199 322 Q C 1.881 177.738 176.000 -0.238 0.000 0.966 322 Q CA 2.026 57.725 55.803 -0.173 0.000 0.845 322 Q CB -1.081 27.624 28.738 -0.054 0.000 0.907 322 Q HN 0.485 nan 8.270 nan 0.000 0.439 323 A N 0.545 123.218 122.820 -0.245 0.000 1.940 323 A HA -0.177 4.139 4.320 -0.006 0.000 0.219 323 A C 2.337 179.691 177.584 -0.383 0.000 1.176 323 A CA 1.479 53.343 52.037 -0.288 0.000 0.631 323 A CB -1.202 17.576 19.000 -0.370 0.000 0.814 323 A HN 0.611 nan 8.150 nan 0.000 0.446 324 C N -1.171 117.816 119.300 -0.521 0.000 2.432 324 C HA 0.065 4.521 4.460 -0.006 0.000 0.277 324 C C 3.338 178.128 174.990 -0.333 0.000 1.249 324 C CA 0.798 59.590 59.018 -0.377 0.000 1.725 324 C CB -1.350 26.201 27.740 -0.315 0.000 2.028 324 C HN 0.714 nan 8.230 nan 0.000 0.477 325 A N 0.198 122.709 122.820 -0.516 0.000 1.902 325 A HA -0.089 4.227 4.320 -0.006 0.000 0.217 325 A C 2.296 179.306 177.584 -0.958 0.000 1.181 325 A CA 2.079 53.491 52.037 -1.043 0.000 0.623 325 A CB -0.798 17.255 19.000 -1.578 0.000 0.818 325 A HN 0.354 nan 8.150 nan 0.000 0.443 326 V N 1.045 120.628 119.914 -0.552 0.000 2.233 326 V HA -0.309 3.807 4.120 -0.006 0.000 0.247 326 V C 2.363 178.313 176.094 -0.240 0.000 1.050 326 V CA 2.338 64.443 62.300 -0.326 0.000 1.010 326 V CB -1.023 30.721 31.823 -0.132 0.000 0.637 326 V HN 0.566 nan 8.190 nan 0.000 0.444 327 N N -0.040 118.618 118.700 -0.069 0.000 2.104 327 N HA -0.205 4.531 4.740 -0.006 0.000 0.190 327 N C 1.803 177.273 175.510 -0.067 0.000 1.024 327 N CA 1.577 54.682 53.050 0.092 0.000 0.853 327 N CB -0.374 38.244 38.487 0.219 0.000 1.008 327 N HN 0.489 nan 8.380 nan 0.000 0.424 328 K N 0.672 121.016 120.400 -0.094 0.000 2.026 328 K HA -0.118 4.198 4.320 -0.006 0.000 0.208 328 K C 1.691 178.291 176.600 0.000 0.000 1.048 328 K CA 1.394 57.678 56.287 -0.005 0.000 0.929 328 K CB -0.102 32.449 32.500 0.085 0.000 0.713 328 K HN 0.137 nan 8.250 nan 0.000 0.439 329 D N 0.278 120.634 120.400 -0.073 0.000 2.097 329 D HA -0.145 4.491 4.640 -0.006 0.000 0.197 329 D C 1.968 178.178 176.300 -0.151 0.000 0.984 329 D CA 1.078 55.090 54.000 0.019 0.000 0.826 329 D CB 0.114 40.955 40.800 0.069 0.000 0.973 329 D HN 0.201 nan 8.370 nan 0.000 0.460 330 L N -0.088 120.905 121.223 -0.383 0.000 2.056 330 L HA 0.002 4.338 4.340 -0.006 0.000 0.207 330 L C 2.013 178.624 176.870 -0.432 0.000 1.078 330 L CA 1.156 55.633 54.840 -0.605 0.000 0.749 330 L CB -0.448 40.771 42.059 -1.399 0.000 0.901 330 L HN 0.327 nan 8.230 nan 0.000 0.433 331 G N -1.033 107.559 108.800 -0.347 0.000 2.143 331 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.249 331 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.249 331 G C -0.102 174.817 174.900 0.031 0.000 0.981 331 G CA 0.123 45.164 45.100 -0.099 0.000 0.665 331 G HN 0.332 nan 8.290 nan 0.000 0.528 332 W N 0.620 121.940 121.300 0.033 0.000 2.093 332 W HA 0.642 5.298 4.660 -0.007 0.000 0.352 332 W C 0.094 176.631 176.519 0.030 0.000 1.294 332 W CA -2.285 55.078 57.345 0.030 0.000 1.290 332 W CB 0.184 29.664 29.460 0.033 0.000 1.149 332 W HN 0.069 nan 8.180 nan 0.000 0.606 333 D N 2.864 123.447 120.400 0.305 0.000 2.382 333 D HA 0.053 4.689 4.640 -0.006 0.000 0.259 333 D C -1.159 175.221 176.300 0.133 0.000 1.224 333 D CA -1.834 52.266 54.000 0.165 0.000 0.894 333 D CB 1.183 42.033 40.800 0.085 0.000 1.127 333 D HN 0.066 nan 8.370 nan 0.000 0.487 334 P HA -0.144 nan 4.420 nan 0.000 0.222 334 P C 1.215 178.536 177.300 0.035 0.000 1.147 334 P CA 0.796 63.967 63.100 0.119 0.000 0.790 334 P CB -0.019 31.771 31.700 0.149 0.000 0.780 335 S N 0.060 115.772 115.700 0.020 0.000 2.474 335 S HA -0.102 4.364 4.470 -0.006 0.000 0.235 335 S C 1.721 176.298 174.600 -0.039 0.000 0.997 335 S CA 0.752 58.946 58.200 -0.010 0.000 0.949 335 S CB -1.442 61.757 63.200 -0.003 0.000 0.766 335 S HN 0.381 nan 8.310 nan 0.000 0.517 336 I N -1.317 119.215 120.570 -0.063 0.000 3.956 336 I HA 0.449 4.616 4.170 -0.006 0.000 0.333 336 I C -0.501 175.515 176.117 -0.169 0.000 1.302 336 I CA -0.493 60.744 61.300 -0.105 0.000 1.122 336 I CB 0.383 38.319 38.000 -0.106 0.000 1.013 336 I HN -0.007 nan 8.210 nan 0.000 0.405 337 V N 2.593 122.410 119.914 -0.163 0.000 2.483 337 V HA 0.320 4.436 4.120 -0.006 0.000 0.295 337 V C 0.006 176.044 176.094 -0.093 0.000 1.035 337 V CA -0.683 61.495 62.300 -0.203 0.000 0.896 337 V CB 1.083 32.779 31.823 -0.211 0.000 0.986 337 V HN 0.452 nan 8.190 nan 0.000 0.447 338 N N 2.750 121.406 118.700 -0.074 0.000 2.696 338 N HA -0.153 4.583 4.740 -0.006 0.000 0.271 338 N C 0.909 176.401 175.510 -0.030 0.000 0.997 338 N CA 0.656 53.693 53.050 -0.022 0.000 0.801 338 N CB -0.658 37.833 38.487 0.007 0.000 0.913 338 N HN 0.502 nan 8.380 nan 0.000 0.557 339 V N -0.076 119.817 119.914 -0.036 0.000 2.626 339 V HA -0.163 3.953 4.120 -0.006 0.000 0.252 339 V C 1.441 177.511 176.094 -0.041 0.000 1.067 339 V CA 1.489 63.762 62.300 -0.045 0.000 1.081 339 V CB -0.083 31.712 31.823 -0.047 0.000 0.686 339 V HN 0.517 nan 8.190 nan 0.000 0.468 340 N N 0.425 119.121 118.700 -0.006 0.000 2.320 340 N HA 0.338 5.074 4.740 -0.006 0.000 0.237 340 N C 0.623 176.201 175.510 0.113 0.000 1.129 340 N CA 0.903 53.951 53.050 -0.002 0.000 0.854 340 N CB 0.744 39.210 38.487 -0.035 0.000 1.083 340 N HN 0.506 nan 8.380 nan 0.000 0.504 341 G N -0.933 107.894 108.800 0.046 0.000 2.756 341 G HA2 0.055 4.012 3.960 -0.006 0.000 0.678 341 G HA3 0.055 4.012 3.960 -0.006 0.000 0.678 341 G C -0.186 174.751 174.900 0.062 0.000 1.349 341 G CA -0.570 44.554 45.100 0.039 0.000 0.847 341 G HN 0.497 nan 8.290 nan 0.000 0.548 342 G N -2.268 106.554 108.800 0.036 0.000 3.086 342 G HA2 0.829 4.785 3.960 -0.006 0.000 0.282 342 G HA3 0.829 4.785 3.960 -0.006 0.000 0.282 342 G C 1.142 176.077 174.900 0.059 0.000 1.343 342 G CA 1.024 46.157 45.100 0.055 0.000 0.895 342 G HN 2.042 nan 8.290 nan 0.000 0.557 343 A N -0.660 122.194 122.820 0.056 0.000 1.978 343 A HA -0.028 4.288 4.320 -0.006 0.000 0.220 343 A C 2.311 179.959 177.584 0.106 0.000 1.170 343 A CA 1.634 53.706 52.037 0.058 0.000 0.636 343 A CB -0.644 18.340 19.000 -0.026 0.000 0.810 343 A HN 0.542 nan 8.150 nan 0.000 0.448 344 I N -0.654 119.974 120.570 0.097 0.000 2.248 344 I HA -0.346 3.821 4.170 -0.006 0.000 0.248 344 I C 2.817 179.016 176.117 0.136 0.000 1.107 344 I CA 1.307 62.682 61.300 0.125 0.000 1.373 344 I CB -0.201 37.872 38.000 0.121 0.000 1.055 344 I HN 0.414 nan 8.210 nan 0.000 0.418 345 A N 0.246 123.114 122.820 0.080 0.000 1.901 345 A HA 0.078 4.394 4.320 -0.006 0.000 0.210 345 A C 2.170 179.823 177.584 0.115 0.000 1.208 345 A CA 0.723 52.769 52.037 0.014 0.000 0.644 345 A CB -0.425 18.577 19.000 0.003 0.000 0.863 345 A HN 0.296 nan 8.150 nan 0.000 0.454 346 I N -1.109 119.543 120.570 0.137 0.000 2.716 346 I HA 0.248 4.415 4.170 -0.006 0.000 0.259 346 I C 1.266 177.497 176.117 0.190 0.000 1.172 346 I CA 0.986 62.348 61.300 0.103 0.000 1.478 346 I CB -0.005 37.979 38.000 -0.026 0.000 1.104 346 I HN 0.533 nan 8.210 nan 0.000 0.439 347 G N 0.271 109.205 108.800 0.223 0.000 2.541 347 G HA2 -0.172 3.784 3.960 -0.006 0.000 0.686 347 G HA3 -0.172 3.784 3.960 -0.006 0.000 0.686 347 G C -0.985 173.954 174.900 0.064 0.000 1.286 347 G CA -0.733 44.395 45.100 0.046 0.000 0.894 347 G HN 0.315 nan 8.290 nan 0.000 0.575 348 H N 0.967 119.954 119.070 -0.138 0.000 2.538 348 H HA 0.523 5.075 4.556 -0.007 0.000 0.239 348 H C -2.423 172.844 175.328 -0.102 0.000 1.401 348 H CA -1.514 54.472 56.048 -0.103 0.000 1.499 348 H CB 1.432 31.123 29.762 -0.118 0.000 1.624 348 H HN 0.430 nan 8.280 nan 0.000 0.524 349 P HA 0.074 nan 4.420 nan 0.000 0.268 349 P C 1.205 178.328 177.300 -0.295 0.000 1.541 349 P CA 0.011 62.995 63.100 -0.193 0.000 1.093 349 P CB 0.281 31.927 31.700 -0.089 0.000 1.551 350 I N 2.545 122.865 120.570 -0.418 0.000 2.074 350 I HA -0.315 3.851 4.170 -0.006 0.000 0.238 350 I C 2.532 178.491 176.117 -0.263 0.000 1.037 350 I CA 2.387 63.380 61.300 -0.512 0.000 1.301 350 I CB -1.241 36.581 38.000 -0.296 0.000 1.016 350 I HN 0.314 nan 8.210 nan 0.000 0.400 351 G N -0.331 108.374 108.800 -0.158 0.000 2.448 351 G HA2 -0.045 3.911 3.960 -0.006 0.000 0.218 351 G HA3 -0.045 3.911 3.960 -0.006 0.000 0.218 351 G C 1.705 176.556 174.900 -0.082 0.000 1.135 351 G CA 0.689 45.731 45.100 -0.095 0.000 0.784 351 G HN 0.541 nan 8.290 nan 0.000 0.543 352 A N 0.416 123.181 122.820 -0.092 0.000 2.072 352 A HA 0.250 4.566 4.320 -0.006 0.000 0.216 352 A C 2.556 180.118 177.584 -0.037 0.000 1.156 352 A CA 1.567 53.564 52.037 -0.067 0.000 0.701 352 A CB -0.231 18.726 19.000 -0.071 0.000 0.816 352 A HN 0.238 nan 8.150 nan 0.000 0.458 353 S N 0.023 115.701 115.700 -0.036 0.000 2.383 353 S HA -0.106 4.360 4.470 -0.006 0.000 0.229 353 S C 2.064 176.705 174.600 0.069 0.000 1.030 353 S CA 1.237 59.468 58.200 0.052 0.000 1.002 353 S CB -0.529 62.786 63.200 0.192 0.000 0.829 353 S HN 0.757 nan 8.310 nan 0.000 0.467 354 G N 1.082 109.916 108.800 0.056 0.000 2.422 354 G HA2 -0.078 3.879 3.960 -0.006 0.000 0.218 354 G HA3 -0.078 3.879 3.960 -0.006 0.000 0.218 354 G C 1.483 176.403 174.900 0.033 0.000 1.146 354 G CA 0.925 46.057 45.100 0.053 0.000 0.769 354 G HN 0.586 nan 8.290 nan 0.000 0.547 355 A N 0.156 122.984 122.820 0.012 0.000 1.970 355 A HA 0.134 4.450 4.320 -0.006 0.000 0.216 355 A C 2.357 179.960 177.584 0.031 0.000 1.170 355 A CA 1.437 53.480 52.037 0.010 0.000 0.645 355 A CB -0.332 18.659 19.000 -0.016 0.000 0.816 355 A HN 0.226 nan 8.150 nan 0.000 0.447 356 R N 0.914 121.431 120.500 0.028 0.000 2.073 356 R HA -0.139 4.197 4.340 -0.006 0.000 0.234 356 R C 2.002 178.334 176.300 0.055 0.000 1.134 356 R CA 2.053 58.174 56.100 0.034 0.000 0.952 356 R CB -0.710 29.601 30.300 0.019 0.000 0.850 356 R HN 0.747 nan 8.270 nan 0.000 0.433 357 I N -2.032 118.573 120.570 0.059 0.000 2.546 357 I HA -0.133 4.033 4.170 -0.006 0.000 0.255 357 I C 2.324 178.485 176.117 0.073 0.000 1.163 357 I CA 0.958 62.298 61.300 0.068 0.000 1.457 357 I CB -0.392 37.647 38.000 0.064 0.000 1.092 357 I HN 0.044 nan 8.210 nan 0.000 0.434 358 L N 1.345 122.607 121.223 0.064 0.000 2.083 358 L HA -0.184 4.152 4.340 -0.006 0.000 0.209 358 L C 2.450 179.368 176.870 0.080 0.000 1.083 358 L CA 1.627 56.502 54.840 0.058 0.000 0.752 358 L CB -0.600 41.483 42.059 0.039 0.000 0.899 358 L HN 0.441 nan 8.230 nan 0.000 0.433 359 N N -0.871 117.900 118.700 0.118 0.000 2.106 359 N HA -0.158 4.578 4.740 -0.006 0.000 0.188 359 N C 1.600 177.288 175.510 0.297 0.000 1.029 359 N CA 2.037 55.222 53.050 0.225 0.000 0.848 359 N CB -0.024 38.588 38.487 0.208 0.000 1.007 359 N HN 0.335 nan 8.380 nan 0.000 0.423 360 T N 2.364 117.046 114.554 0.213 0.000 2.684 360 T HA -0.160 4.187 4.350 -0.006 0.000 0.267 360 T C 2.010 176.818 174.700 0.180 0.000 1.036 360 T CA 0.847 63.085 62.100 0.231 0.000 1.148 360 T CB -0.467 68.519 68.868 0.196 0.000 0.863 360 T HN 0.117 nan 8.240 nan 0.000 0.436 361 L N 1.032 122.322 121.223 0.112 0.000 1.990 361 L HA -0.064 4.272 4.340 -0.006 0.000 0.213 361 L C 2.248 179.144 176.870 0.042 0.000 1.072 361 L CA 1.712 56.590 54.840 0.062 0.000 0.755 361 L CB -0.806 41.278 42.059 0.041 0.000 0.889 361 L HN 0.257 nan 8.230 nan 0.000 0.432 362 L N -1.777 119.454 121.223 0.013 0.000 2.042 362 L HA -0.235 4.101 4.340 -0.006 0.000 0.210 362 L C 2.347 179.118 176.870 -0.165 0.000 1.076 362 L CA 1.419 56.192 54.840 -0.111 0.000 0.749 362 L CB -0.541 41.381 42.059 -0.229 0.000 0.893 362 L HN 0.224 nan 8.230 nan 0.000 0.432 363 F N -0.389 119.585 119.950 0.039 0.000 2.416 363 F HA -0.090 4.433 4.527 -0.006 0.000 0.296 363 F C 2.533 178.346 175.800 0.021 0.000 1.099 363 F CA 0.810 58.832 58.000 0.035 0.000 1.427 363 F CB -0.083 38.949 39.000 0.053 0.000 1.079 363 F HN 0.024 nan 8.300 nan 0.000 0.536 364 E N 0.448 120.745 120.200 0.160 0.000 2.072 364 E HA -0.146 4.200 4.350 -0.006 0.000 0.190 364 E C 2.108 178.726 176.600 0.031 0.000 0.982 364 E CA 1.344 57.790 56.400 0.076 0.000 0.803 364 E CB -0.247 29.485 29.700 0.054 0.000 0.755 364 E HN 0.320 nan 8.360 nan 0.000 0.453 365 M N 0.222 119.829 119.600 0.012 0.000 2.080 365 M HA -0.194 4.282 4.480 -0.006 0.000 0.260 365 M C 2.401 178.693 176.300 -0.012 0.000 1.068 365 M CA 1.902 57.195 55.300 -0.011 0.000 1.109 365 M CB -0.333 32.256 32.600 -0.019 0.000 1.342 365 M HN -0.001 nan 8.290 nan 0.000 0.405 366 K N 0.751 121.139 120.400 -0.019 0.000 2.020 366 K HA -0.245 4.071 4.320 -0.006 0.000 0.212 366 K C 2.115 178.726 176.600 0.018 0.000 1.050 366 K CA 2.042 58.323 56.287 -0.009 0.000 0.929 366 K CB -0.174 32.314 32.500 -0.020 0.000 0.714 366 K HN 0.324 nan 8.250 nan 0.000 0.443 367 R N 0.915 121.439 120.500 0.039 0.000 2.092 367 R HA -0.140 4.196 4.340 -0.006 0.000 0.231 367 R C 2.120 178.425 176.300 0.008 0.000 1.119 367 R CA 1.826 57.946 56.100 0.033 0.000 0.970 367 R CB -0.313 30.014 30.300 0.045 0.000 0.864 367 R HN 0.251 nan 8.270 nan 0.000 0.440 368 R N -0.439 120.061 120.500 0.000 0.000 2.300 368 R HA 0.204 4.541 4.340 -0.006 0.000 0.199 368 R C 0.711 177.002 176.300 -0.014 0.000 0.920 368 R CA 0.638 56.731 56.100 -0.011 0.000 1.046 368 R CB 0.127 30.416 30.300 -0.019 0.000 0.984 368 R HN 0.311 nan 8.270 nan 0.000 0.493 369 G N 0.717 109.510 108.800 -0.011 0.000 2.198 369 G HA2 -0.298 3.658 3.960 -0.006 0.000 0.257 369 G HA3 -0.298 3.658 3.960 -0.006 0.000 0.257 369 G C 0.148 175.034 174.900 -0.024 0.000 1.042 369 G CA 0.079 45.170 45.100 -0.015 0.000 0.791 369 G HN 0.681 nan 8.290 nan 0.000 0.502 370 A N -0.311 122.493 122.820 -0.027 0.000 2.451 370 A HA 0.630 4.946 4.320 -0.006 0.000 0.266 370 A C 1.442 179.002 177.584 -0.039 0.000 1.119 370 A CA 0.719 52.733 52.037 -0.038 0.000 0.786 370 A CB 0.211 19.187 19.000 -0.040 0.000 1.061 370 A HN 0.570 nan 8.150 nan 0.000 0.503 371 R N 1.475 121.941 120.500 -0.057 0.000 2.062 371 R HA -0.019 4.318 4.340 -0.006 0.000 0.229 371 R C -0.119 176.140 176.300 -0.068 0.000 1.128 371 R CA 1.093 57.158 56.100 -0.058 0.000 0.960 371 R CB -0.071 30.179 30.300 -0.082 0.000 0.855 371 R HN 0.662 nan 8.270 nan 0.000 0.432 372 K N 0.486 120.799 120.400 -0.145 0.000 2.413 372 K HA 0.413 4.729 4.320 -0.006 0.000 0.257 372 K C -0.589 175.971 176.600 -0.066 0.000 0.946 372 K CA -0.482 55.680 56.287 -0.208 0.000 0.823 372 K CB 2.353 34.387 32.500 -0.776 0.000 1.109 372 K HN 0.090 nan 8.250 nan 0.000 0.427 373 G N 1.941 110.811 108.800 0.116 0.000 2.600 373 G HA2 0.780 4.736 3.960 -0.006 0.000 0.303 373 G HA3 0.780 4.736 3.960 -0.006 0.000 0.303 373 G C -1.724 173.305 174.900 0.214 0.000 1.253 373 G CA -0.712 44.454 45.100 0.109 0.000 0.974 373 G HN 0.487 nan 8.290 nan 0.000 0.483 374 L N 0.138 121.433 121.223 0.120 0.000 2.493 374 L HA 0.796 5.132 4.340 -0.006 0.000 0.265 374 L C -0.407 176.505 176.870 0.069 0.000 0.954 374 L CA -0.699 54.228 54.840 0.145 0.000 0.844 374 L CB 1.938 44.120 42.059 0.204 0.000 1.302 374 L HN 0.840 nan 8.230 nan 0.000 0.405 375 A N 2.686 125.564 122.820 0.097 0.000 2.355 375 A HA 0.891 5.207 4.320 -0.006 0.000 0.324 375 A C -0.646 177.010 177.584 0.120 0.000 1.117 375 A CA -0.389 51.696 52.037 0.080 0.000 0.785 375 A CB 1.965 21.009 19.000 0.073 0.000 1.254 375 A HN 0.655 nan 8.150 nan 0.000 0.453 376 T N 0.672 115.299 114.554 0.121 0.000 2.942 376 T HA 0.586 4.933 4.350 -0.006 0.000 0.327 376 T C -1.959 172.814 174.700 0.121 0.000 1.360 376 T CA -0.322 61.865 62.100 0.145 0.000 1.055 376 T CB 0.510 69.501 68.868 0.205 0.000 1.261 376 T HN 0.647 nan 8.240 nan 0.000 0.485 377 L N 3.136 124.427 121.223 0.114 0.000 2.409 377 L HA 0.690 5.026 4.340 -0.006 0.000 0.262 377 L C 0.559 177.484 176.870 0.091 0.000 0.992 377 L CA -0.922 53.975 54.840 0.095 0.000 0.817 377 L CB 1.619 43.740 42.059 0.102 0.000 1.350 377 L HN 0.973 nan 8.230 nan 0.000 0.411 378 C N 0.926 120.270 119.300 0.073 0.000 2.595 378 C HA 0.785 5.241 4.460 -0.006 0.000 0.384 378 C C 0.110 175.158 174.990 0.097 0.000 1.289 378 C CA -0.796 58.268 59.018 0.076 0.000 2.372 378 C CB -0.309 27.470 27.740 0.064 0.000 2.593 378 C HN 0.661 nan 8.230 nan 0.000 0.639 379 I N 1.988 122.619 120.570 0.101 0.000 2.548 379 I HA 0.432 4.598 4.170 -0.006 0.000 0.287 379 I C 0.929 177.114 176.117 0.113 0.000 1.103 379 I CA -0.242 61.124 61.300 0.110 0.000 1.049 379 I CB 1.392 39.454 38.000 0.104 0.000 1.232 379 I HN 1.085 nan 8.210 nan 0.000 0.429 380 G N 3.089 111.959 108.800 0.118 0.000 2.368 380 G HA2 0.326 4.282 3.960 -0.006 0.000 0.233 380 G HA3 0.326 4.282 3.960 -0.006 0.000 0.233 380 G C 1.037 176.019 174.900 0.137 0.000 1.267 380 G CA 0.728 45.898 45.100 0.117 0.000 0.873 380 G HN 1.271 nan 8.290 nan 0.000 0.539 381 G N 0.090 109.000 108.800 0.183 0.000 2.179 381 G HA2 0.244 4.201 3.960 -0.006 0.000 0.260 381 G HA3 0.244 4.201 3.960 -0.006 0.000 0.260 381 G C 1.216 176.227 174.900 0.184 0.000 0.977 381 G CA 0.881 46.144 45.100 0.272 0.000 0.641 381 G HN 2.818 nan 8.290 nan 0.000 0.533 382 G N -1.025 107.858 108.800 0.138 0.000 2.756 382 G HA2 0.152 4.108 3.960 -0.006 0.000 0.272 382 G HA3 0.152 4.108 3.960 -0.006 0.000 0.272 382 G C -0.173 174.774 174.900 0.077 0.000 1.128 382 G CA 0.837 45.995 45.100 0.097 0.000 1.145 382 G HN 1.263 nan 8.290 nan 0.000 0.545 383 M N -0.689 118.961 119.600 0.083 0.000 2.683 383 M HA 0.727 5.203 4.480 -0.006 0.000 0.274 383 M C 0.388 176.735 176.300 0.079 0.000 1.272 383 M CA -0.329 55.017 55.300 0.077 0.000 0.833 383 M CB 2.374 35.026 32.600 0.087 0.000 1.708 383 M HN 0.710 nan 8.290 nan 0.000 0.463 384 G N 0.063 108.910 108.800 0.078 0.000 2.533 384 G HA2 0.763 4.719 3.960 -0.006 0.000 0.304 384 G HA3 0.763 4.719 3.960 -0.006 0.000 0.304 384 G C -2.171 172.795 174.900 0.110 0.000 1.263 384 G CA -0.709 44.442 45.100 0.085 0.000 0.964 384 G HN 0.598 nan 8.290 nan 0.000 0.479 385 V N -0.334 119.656 119.914 0.128 0.000 2.851 385 V HA 0.876 4.993 4.120 -0.006 0.000 0.307 385 V C -0.798 175.398 176.094 0.170 0.000 1.129 385 V CA 0.067 62.472 62.300 0.174 0.000 0.932 385 V CB 1.526 33.465 31.823 0.193 0.000 1.024 385 V HN 1.794 nan 8.190 nan 0.000 0.426 386 A N 6.704 129.642 122.820 0.196 0.000 2.556 386 A HA 0.981 5.297 4.320 -0.006 0.000 0.294 386 A C -1.127 176.586 177.584 0.215 0.000 1.091 386 A CA -0.625 51.520 52.037 0.180 0.000 0.704 386 A CB 2.208 21.302 19.000 0.157 0.000 1.300 386 A HN 1.437 nan 8.150 nan 0.000 0.406 387 M N 1.384 121.094 119.600 0.182 0.000 2.271 387 M HA 0.486 4.963 4.480 -0.006 0.000 0.285 387 M C -1.847 174.533 176.300 0.133 0.000 1.059 387 M CA -0.238 55.167 55.300 0.176 0.000 0.940 387 M CB 1.365 34.057 32.600 0.152 0.000 1.636 387 M HN 0.718 nan 8.290 nan 0.000 0.460 388 C N 5.354 124.698 119.300 0.075 0.000 2.388 388 C HA 0.694 5.150 4.460 -0.006 0.000 0.362 388 C C -0.229 174.801 174.990 0.066 0.000 1.266 388 C CA -0.811 58.238 59.018 0.052 0.000 2.028 388 C CB 0.021 27.602 27.740 -0.266 0.000 2.440 388 C HN 0.610 nan 8.230 nan 0.000 0.547 389 I N 2.689 123.385 120.570 0.210 0.000 2.465 389 I HA 0.495 4.661 4.170 -0.006 0.000 0.291 389 I C -0.108 176.201 176.117 0.319 0.000 1.014 389 I CA -0.397 61.015 61.300 0.186 0.000 1.093 389 I CB 1.450 39.515 38.000 0.109 0.000 1.267 389 I HN 0.751 nan 8.210 nan 0.000 0.431 390 E N 3.275 123.629 120.200 0.258 0.000 2.238 390 E HA 0.483 4.829 4.350 -0.006 0.000 0.267 390 E C -0.488 176.184 176.600 0.119 0.000 0.887 390 E CA -0.494 56.057 56.400 0.252 0.000 0.769 390 E CB 1.796 31.703 29.700 0.346 0.000 1.187 390 E HN 0.673 nan 8.360 nan 0.000 0.416 391 S N 4.402 120.146 115.700 0.072 0.000 2.580 391 S HA 0.296 4.762 4.470 -0.006 0.000 0.274 391 S C 0.367 174.987 174.600 0.034 0.000 1.329 391 S CA -0.819 57.400 58.200 0.032 0.000 1.036 391 S CB 0.521 63.726 63.200 0.007 0.000 0.919 391 S HN 0.435 nan 8.310 nan 0.000 0.515 392 L N 0.000 121.235 121.223 0.019 0.000 2.949 392 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 392 L CA 0.000 54.852 54.840 0.019 0.000 0.813 392 L CB 0.000 42.067 42.059 0.013 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502