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 2vut_1_E DATA FIRST_RESID 3 DATA SEQUENCE QQKKTIAVVN ATGRQAASLI RVAAAVGHHV RAQVHSLKGL IAEELQAIPN DATA SEQUENCE VTLFQGPLLN NVPLMDTLFE GAHLAFINTT SQAGDEIAIG KDLADAAKRA DATA SEQUENCE GTIQHYIYSS MPDHSLYGPW PAVPMWAPKF TVENYVRQLG LPSTFVYAGI DATA SEQUENCE YNNNFTSLPY PLFQMELMPD GTFEWHAPFD PDIPLPWLDA EHDVGPALLQ DATA SEQUENCE IFKDGPQKWN GHRIALTFET LSPVQVCAAF SRALNRRVTY VQVPKVEIKV DATA SEQUENCE NIPVGYREQL EAIEVVFGEH KAPYFPLPEF SXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXRVTDEAR KLWSGWRDME EYAREVFPIE EEANGLDWML 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 3 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 3 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 4 Q N 2.746 122.535 119.800 -0.019 0.000 2.289 4 Q HA 0.107 4.447 4.340 -0.000 0.000 0.273 4 Q C -1.085 174.873 176.000 -0.069 0.000 1.029 4 Q CA 0.466 56.236 55.803 -0.055 0.000 0.896 4 Q CB 0.855 29.557 28.738 -0.060 0.000 1.182 4 Q HN -0.001 nan 8.270 nan 0.000 0.385 5 K N 3.741 124.034 120.400 -0.177 0.000 2.250 5 K HA 0.020 4.340 4.320 -0.000 0.000 0.277 5 K C -0.297 176.239 176.600 -0.107 0.000 1.091 5 K CA 0.288 56.348 56.287 -0.379 0.000 1.046 5 K CB -0.383 31.729 32.500 -0.646 0.000 0.982 5 K HN 0.419 nan 8.250 nan 0.000 0.429 6 K N 1.057 121.547 120.400 0.151 0.000 2.168 6 K HA 0.151 4.471 4.320 -0.000 0.000 0.258 6 K C 0.233 176.908 176.600 0.124 0.000 1.010 6 K CA -0.330 56.024 56.287 0.112 0.000 0.929 6 K CB 0.497 33.053 32.500 0.092 0.000 0.998 6 K HN 0.267 nan 8.250 nan 0.000 0.479 7 T N 2.357 116.957 114.554 0.077 0.000 2.870 7 T HA 0.202 4.552 4.350 -0.000 0.000 0.300 7 T C 0.332 175.033 174.700 0.001 0.000 0.989 7 T CA -0.051 62.086 62.100 0.062 0.000 1.139 7 T CB -0.032 68.880 68.868 0.074 0.000 0.920 7 T HN 0.293 nan 8.240 nan 0.000 0.537 8 I N 2.409 122.964 120.570 -0.024 0.000 2.378 8 I HA 0.574 4.744 4.170 -0.000 0.000 0.291 8 I C 0.300 176.409 176.117 -0.013 0.000 0.992 8 I CA -1.197 60.045 61.300 -0.095 0.000 1.154 8 I CB 1.570 39.445 38.000 -0.208 0.000 1.315 8 I HN 0.575 nan 8.210 nan 0.000 0.448 9 A N 6.677 129.503 122.820 0.011 0.000 2.290 9 A HA 0.832 5.152 4.320 -0.000 0.000 0.310 9 A C -0.300 177.282 177.584 -0.003 0.000 1.202 9 A CA -0.410 51.614 52.037 -0.022 0.000 0.837 9 A CB 1.033 20.000 19.000 -0.055 0.000 1.139 9 A HN 0.692 nan 8.150 nan 0.000 0.509 10 V N 0.370 120.266 119.914 -0.030 0.000 3.188 10 V HA 0.897 5.017 4.120 -0.000 0.000 0.305 10 V C -0.286 175.786 176.094 -0.036 0.000 1.232 10 V CA -0.317 61.989 62.300 0.011 0.000 1.043 10 V CB 1.039 32.927 31.823 0.108 0.000 1.068 10 V HN 1.654 nan 8.190 nan 0.000 0.439 11 V N -1.325 118.572 119.914 -0.028 0.000 3.155 11 V HA 0.765 4.885 4.120 -0.000 0.000 0.313 11 V C 0.281 176.367 176.094 -0.014 0.000 1.162 11 V CA -0.390 61.885 62.300 -0.042 0.000 1.048 11 V CB 1.253 33.051 31.823 -0.042 0.000 1.092 11 V HN 1.906 nan 8.190 nan 0.000 0.447 12 N N -0.128 118.549 118.700 -0.039 0.000 2.705 12 N HA -0.211 4.529 4.740 -0.000 0.000 0.255 12 N C 1.035 176.562 175.510 0.028 0.000 1.008 12 N CA 1.232 54.283 53.050 0.002 0.000 0.742 12 N CB -0.862 37.654 38.487 0.049 0.000 0.906 12 N HN 1.447 nan 8.380 nan 0.000 0.541 13 A N -0.254 122.571 122.820 0.008 0.000 1.948 13 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 13 A C 2.249 179.847 177.584 0.023 0.000 1.177 13 A CA 2.335 54.383 52.037 0.018 0.000 0.636 13 A CB -0.952 18.047 19.000 -0.002 0.000 0.815 13 A HN 0.884 nan 8.150 nan 0.000 0.449 14 T N -2.472 112.098 114.554 0.026 0.000 3.118 14 T HA 0.318 4.668 4.350 -0.000 0.000 0.260 14 T C 1.019 175.740 174.700 0.034 0.000 1.139 14 T CA 0.433 62.549 62.100 0.027 0.000 1.085 14 T CB -0.588 68.300 68.868 0.034 0.000 0.934 14 T HN 0.541 nan 8.240 nan 0.000 0.518 15 G N 0.637 109.467 108.800 0.050 0.000 2.614 15 G HA2 0.271 4.231 3.960 -0.000 0.000 0.239 15 G HA3 0.271 4.231 3.960 -0.000 0.000 0.239 15 G C 0.693 175.609 174.900 0.026 0.000 1.240 15 G CA -0.770 44.366 45.100 0.060 0.000 0.842 15 G HN 0.317 nan 8.290 nan 0.000 0.584 16 R N -0.146 120.345 120.500 -0.015 0.000 2.075 16 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 16 R C 2.825 179.060 176.300 -0.108 0.000 1.126 16 R CA 1.739 57.767 56.100 -0.121 0.000 0.963 16 R CB -0.143 29.957 30.300 -0.332 0.000 0.858 16 R HN 0.700 nan 8.270 nan 0.000 0.435 17 Q N -0.119 119.669 119.800 -0.021 0.000 2.020 17 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 17 Q C 2.243 178.260 176.000 0.029 0.000 0.982 17 Q CA 1.672 57.499 55.803 0.039 0.000 0.838 17 Q CB -0.185 28.727 28.738 0.290 0.000 0.899 17 Q HN 0.349 nan 8.270 nan 0.000 0.423 18 A N 1.320 124.237 122.820 0.161 0.000 1.845 18 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 18 A C 2.364 179.962 177.584 0.023 0.000 1.195 18 A CA 1.800 53.928 52.037 0.151 0.000 0.616 18 A CB -1.108 17.986 19.000 0.156 0.000 0.832 18 A HN 0.419 nan 8.150 nan 0.000 0.443 19 A N -0.909 121.913 122.820 0.004 0.000 1.986 19 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 19 A C 2.467 180.018 177.584 -0.055 0.000 1.171 19 A CA 2.385 54.409 52.037 -0.022 0.000 0.640 19 A CB -0.901 18.086 19.000 -0.021 0.000 0.811 19 A HN 0.598 nan 8.150 nan 0.000 0.451 20 S N -1.199 114.451 115.700 -0.084 0.000 2.406 20 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 20 S C 1.851 176.362 174.600 -0.148 0.000 1.020 20 S CA 1.277 59.405 58.200 -0.119 0.000 0.965 20 S CB -0.367 62.749 63.200 -0.140 0.000 0.798 20 S HN 0.516 nan 8.310 nan 0.000 0.488 21 L N 1.505 122.630 121.223 -0.164 0.000 2.044 21 L HA 0.214 4.554 4.340 -0.000 0.000 0.205 21 L C 1.971 178.788 176.870 -0.089 0.000 1.075 21 L CA 1.563 56.300 54.840 -0.172 0.000 0.747 21 L CB -0.616 41.309 42.059 -0.224 0.000 0.903 21 L HN 0.357 nan 8.230 nan 0.000 0.435 22 I N -0.552 119.988 120.570 -0.050 0.000 2.127 22 I HA -0.322 3.848 4.170 -0.000 0.000 0.241 22 I C 2.678 178.776 176.117 -0.031 0.000 1.075 22 I CA 1.359 62.644 61.300 -0.025 0.000 1.334 22 I CB -0.447 37.545 38.000 -0.013 0.000 1.040 22 I HN 0.253 nan 8.210 nan 0.000 0.405 23 R N 0.322 120.795 120.500 -0.044 0.000 2.112 23 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 23 R C 2.261 178.532 176.300 -0.049 0.000 1.137 23 R CA 1.789 57.861 56.100 -0.046 0.000 0.944 23 R CB -0.746 29.521 30.300 -0.056 0.000 0.857 23 R HN 0.276 nan 8.270 nan 0.000 0.435 24 V N 0.671 120.541 119.914 -0.074 0.000 2.453 24 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 24 V C 2.446 178.528 176.094 -0.019 0.000 1.048 24 V CA 1.682 63.935 62.300 -0.078 0.000 1.049 24 V CB -0.608 31.127 31.823 -0.147 0.000 0.672 24 V HN 0.391 nan 8.190 nan 0.000 0.457 25 A N 0.409 123.228 122.820 -0.002 0.000 1.858 25 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 25 A C 2.466 180.131 177.584 0.135 0.000 1.190 25 A CA 2.104 54.195 52.037 0.091 0.000 0.617 25 A CB -0.979 18.020 19.000 -0.001 0.000 0.827 25 A HN 0.544 nan 8.150 nan 0.000 0.443 26 A N -0.152 122.709 122.820 0.068 0.000 1.917 26 A HA 0.073 4.393 4.320 -0.000 0.000 0.219 26 A C 2.502 180.108 177.584 0.037 0.000 1.182 26 A CA 2.419 54.490 52.037 0.058 0.000 0.633 26 A CB -1.065 17.947 19.000 0.019 0.000 0.819 26 A HN 1.142 nan 8.150 nan 0.000 0.448 27 A N -0.195 122.634 122.820 0.015 0.000 1.933 27 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 27 A C 2.114 179.697 177.584 -0.002 0.000 1.175 27 A CA 1.961 53.997 52.037 -0.002 0.000 0.628 27 A CB -1.086 17.902 19.000 -0.019 0.000 0.814 27 A HN 1.200 nan 8.150 nan 0.000 0.444 28 V N -3.854 116.068 119.914 0.012 0.000 3.573 28 V HA 0.507 4.627 4.120 -0.000 0.000 0.270 28 V C 1.331 177.377 176.094 -0.081 0.000 1.221 28 V CA 1.058 63.349 62.300 -0.016 0.000 1.163 28 V CB -0.668 31.163 31.823 0.013 0.000 0.847 28 V HN 1.389 nan 8.190 nan 0.000 0.468 29 G N -0.802 107.967 108.800 -0.050 0.000 2.284 29 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.201 29 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.201 29 G C 0.074 174.930 174.900 -0.074 0.000 0.998 29 G CA 0.074 45.126 45.100 -0.080 0.000 0.651 29 G HN 0.656 nan 8.290 nan 0.000 0.489 30 H N 1.045 120.130 119.070 0.025 0.000 2.707 30 H HA 0.296 4.852 4.556 -0.000 0.000 0.359 30 H C 0.323 175.735 175.328 0.141 0.000 1.113 30 H CA 0.388 56.442 56.048 0.010 0.000 1.422 30 H CB 0.295 30.039 29.762 -0.030 0.000 1.443 30 H HN 0.481 nan 8.280 nan 0.000 0.591 31 H N 0.458 119.589 119.070 0.102 0.000 2.481 31 H HA 0.331 4.887 4.556 -0.000 0.000 0.339 31 H C -0.331 175.022 175.328 0.041 0.000 1.131 31 H CA -0.846 55.232 56.048 0.050 0.000 1.301 31 H CB 1.333 31.119 29.762 0.040 0.000 1.476 31 H HN 0.149 nan 8.280 nan 0.000 0.529 32 V N 3.804 123.795 119.914 0.128 0.000 2.588 32 V HA 0.310 4.430 4.120 -0.000 0.000 0.304 32 V C -0.210 175.911 176.094 0.045 0.000 1.042 32 V CA -0.817 61.522 62.300 0.065 0.000 0.877 32 V CB 1.706 33.548 31.823 0.031 0.000 0.996 32 V HN 0.756 nan 8.190 nan 0.000 0.425 33 R N 3.135 123.675 120.500 0.066 0.000 2.310 33 R HA 0.830 5.170 4.340 -0.000 0.000 0.324 33 R C -0.526 175.825 176.300 0.085 0.000 0.955 33 R CA -0.302 55.874 56.100 0.127 0.000 0.830 33 R CB 1.939 32.346 30.300 0.178 0.000 1.154 33 R HN 0.821 nan 8.270 nan 0.000 0.458 34 A N 2.439 125.309 122.820 0.083 0.000 2.449 34 A HA 0.317 4.637 4.320 -0.000 0.000 0.302 34 A C -1.226 176.398 177.584 0.065 0.000 1.048 34 A CA -0.736 51.327 52.037 0.043 0.000 0.708 34 A CB 1.990 20.992 19.000 0.004 0.000 1.274 34 A HN 0.524 nan 8.150 nan 0.000 0.410 35 Q N 1.342 121.153 119.800 0.018 0.000 2.235 35 Q HA 0.612 4.952 4.340 -0.000 0.000 0.250 35 Q C -0.963 174.996 176.000 -0.070 0.000 0.909 35 Q CA -0.296 55.499 55.803 -0.012 0.000 0.910 35 Q CB 1.491 30.183 28.738 -0.077 0.000 1.223 35 Q HN 1.315 nan 8.270 nan 0.000 0.432 36 V N 1.409 121.273 119.914 -0.083 0.000 2.925 36 V HA 0.395 4.515 4.120 -0.000 0.000 0.311 36 V C 0.445 176.474 176.094 -0.109 0.000 1.104 36 V CA -0.741 61.509 62.300 -0.083 0.000 0.954 36 V CB 1.783 33.592 31.823 -0.023 0.000 1.022 36 V HN 0.910 nan 8.190 nan 0.000 0.427 37 H N 1.378 120.464 119.070 0.026 0.000 2.470 37 H HA 0.337 4.893 4.556 -0.000 0.000 0.289 37 H C 0.934 176.274 175.328 0.021 0.000 1.033 37 H CA 1.479 57.542 56.048 0.025 0.000 1.331 37 H CB 0.938 30.714 29.762 0.023 0.000 1.414 37 H HN 0.799 nan 8.280 nan 0.000 0.545 38 S N -0.727 115.044 115.700 0.118 0.000 2.537 38 S HA 0.267 4.737 4.470 -0.000 0.000 0.270 38 S C 0.149 174.771 174.600 0.038 0.000 1.142 38 S CA -0.699 57.544 58.200 0.071 0.000 0.870 38 S CB 0.833 64.074 63.200 0.068 0.000 1.112 38 S HN 0.129 nan 8.310 nan 0.000 0.466 39 L N 2.411 123.647 121.223 0.022 0.000 2.627 39 L HA 0.310 4.650 4.340 -0.000 0.000 0.232 39 L C 0.354 177.228 176.870 0.007 0.000 1.150 39 L CA 0.375 55.218 54.840 0.005 0.000 0.917 39 L CB -0.174 41.882 42.059 -0.005 0.000 1.104 39 L HN 0.424 nan 8.230 nan 0.000 0.445 40 K N 0.539 120.949 120.400 0.016 0.000 2.182 40 K HA 0.688 5.008 4.320 -0.000 0.000 0.262 40 K C -0.039 176.571 176.600 0.018 0.000 0.957 40 K CA -0.315 55.981 56.287 0.015 0.000 0.842 40 K CB 1.984 34.494 32.500 0.017 0.000 1.099 40 K HN 0.048 nan 8.250 nan 0.000 0.438 41 G N 1.239 110.048 108.800 0.014 0.000 2.453 41 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.665 41 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.665 41 G C -0.181 174.726 174.900 0.012 0.000 1.411 41 G CA -0.762 44.349 45.100 0.017 0.000 0.889 41 G HN 0.516 nan 8.290 nan 0.000 0.651 42 L N 1.965 123.197 121.223 0.014 0.000 1.976 42 L HA -0.135 4.205 4.340 -0.000 0.000 0.223 42 L C 2.875 179.749 176.870 0.006 0.000 1.081 42 L CA 2.827 57.673 54.840 0.010 0.000 0.784 42 L CB -0.587 41.481 42.059 0.015 0.000 0.896 42 L HN 0.711 nan 8.230 nan 0.000 0.438 43 I N 0.215 120.790 120.570 0.009 0.000 2.118 43 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 43 I C 2.773 178.889 176.117 -0.001 0.000 1.070 43 I CA 1.791 63.094 61.300 0.005 0.000 1.327 43 I CB -2.172 35.834 38.000 0.010 0.000 1.034 43 I HN 0.473 nan 8.210 nan 0.000 0.405 44 A N 0.224 123.046 122.820 0.003 0.000 1.908 44 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 44 A C 2.267 179.843 177.584 -0.013 0.000 1.181 44 A CA 1.982 54.017 52.037 -0.004 0.000 0.627 44 A CB -0.619 18.383 19.000 0.004 0.000 0.818 44 A HN 0.387 nan 8.150 nan 0.000 0.445 45 E N 0.118 120.312 120.200 -0.009 0.000 2.023 45 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 45 E C 2.070 178.659 176.600 -0.019 0.000 1.003 45 E CA 1.878 58.270 56.400 -0.013 0.000 0.809 45 E CB -0.351 29.344 29.700 -0.008 0.000 0.755 45 E HN 0.850 nan 8.360 nan 0.000 0.449 46 E N 0.375 120.566 120.200 -0.015 0.000 2.085 46 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 46 E C 2.184 178.768 176.600 -0.025 0.000 0.994 46 E CA 1.495 57.884 56.400 -0.019 0.000 0.801 46 E CB -0.618 29.073 29.700 -0.015 0.000 0.743 46 E HN 0.275 nan 8.360 nan 0.000 0.453 47 L N 0.537 121.744 121.223 -0.026 0.000 2.042 47 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 47 L C 2.978 179.821 176.870 -0.046 0.000 1.076 47 L CA 1.846 56.666 54.840 -0.033 0.000 0.749 47 L CB -0.559 41.483 42.059 -0.030 0.000 0.893 47 L HN 0.317 nan 8.230 nan 0.000 0.432 48 Q N -0.119 119.653 119.800 -0.048 0.000 2.488 48 Q HA -0.066 4.274 4.340 -0.000 0.000 0.211 48 Q C 1.691 177.657 176.000 -0.055 0.000 0.967 48 Q CA 0.821 56.587 55.803 -0.061 0.000 0.926 48 Q CB 0.192 28.895 28.738 -0.058 0.000 0.992 48 Q HN 0.501 nan 8.270 nan 0.000 0.506 49 A N -0.071 122.723 122.820 -0.044 0.000 2.348 49 A HA 0.261 4.581 4.320 -0.000 0.000 0.224 49 A C 0.429 177.990 177.584 -0.040 0.000 1.227 49 A CA -0.342 51.671 52.037 -0.039 0.000 0.885 49 A CB 0.360 19.342 19.000 -0.030 0.000 0.933 49 A HN 0.286 nan 8.150 nan 0.000 0.506 50 I N 0.971 121.515 120.570 -0.043 0.000 2.312 50 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 50 I C -1.537 174.550 176.117 -0.050 0.000 1.031 50 I CA -1.985 59.291 61.300 -0.040 0.000 1.293 50 I CB 1.202 39.182 38.000 -0.034 0.000 1.403 50 I HN 0.038 nan 8.210 nan 0.000 0.484 51 P HA -0.278 nan 4.420 nan 0.000 0.222 51 P C 0.234 177.482 177.300 -0.086 0.000 0.821 51 P CA 1.737 64.801 63.100 -0.061 0.000 1.062 51 P CB -0.054 31.618 31.700 -0.048 0.000 0.720 52 N N -0.919 117.731 118.700 -0.084 0.000 2.626 52 N HA 0.125 4.865 4.740 -0.000 0.000 0.226 52 N C -0.912 174.546 175.510 -0.087 0.000 1.376 52 N CA -0.364 52.608 53.050 -0.131 0.000 0.894 52 N CB -0.346 38.101 38.487 -0.065 0.000 1.218 52 N HN -0.039 nan 8.380 nan 0.000 0.492 53 V N 0.673 120.534 119.914 -0.089 0.000 2.443 53 V HA 0.227 4.347 4.120 -0.000 0.000 0.293 53 V C -0.011 176.006 176.094 -0.128 0.000 1.021 53 V CA -0.719 61.534 62.300 -0.079 0.000 0.848 53 V CB 1.842 33.630 31.823 -0.059 0.000 0.998 53 V HN 0.029 nan 8.190 nan 0.000 0.424 54 T N 6.672 121.133 114.554 -0.155 0.000 2.758 54 T HA 0.653 5.003 4.350 -0.000 0.000 0.285 54 T C -0.215 174.222 174.700 -0.439 0.000 0.981 54 T CA -0.268 61.653 62.100 -0.299 0.000 0.965 54 T CB 0.863 69.553 68.868 -0.296 0.000 0.927 54 T HN 0.328 nan 8.240 nan 0.000 0.448 55 L N 2.883 123.809 121.223 -0.494 0.000 2.360 55 L HA 0.650 4.990 4.340 -0.000 0.000 0.271 55 L C -0.911 175.530 176.870 -0.715 0.000 1.057 55 L CA -0.908 53.676 54.840 -0.428 0.000 0.803 55 L CB 0.983 42.914 42.059 -0.214 0.000 1.207 55 L HN 0.571 nan 8.230 nan 0.000 0.445 56 F N 0.680 120.596 119.950 -0.056 0.000 2.716 56 F HA 0.267 4.794 4.527 -0.000 0.000 0.354 56 F C 0.087 175.852 175.800 -0.058 0.000 1.168 56 F CA -0.516 57.451 58.000 -0.056 0.000 1.045 56 F CB 1.417 40.374 39.000 -0.071 0.000 1.311 56 F HN 0.381 nan 8.300 nan 0.000 0.477 57 Q N 2.768 122.625 119.800 0.094 0.000 2.323 57 Q HA 0.619 4.959 4.340 -0.000 0.000 0.257 57 Q C -0.156 175.883 176.000 0.066 0.000 1.022 57 Q CA -0.092 55.743 55.803 0.053 0.000 0.919 57 Q CB 0.882 29.639 28.738 0.033 0.000 1.220 57 Q HN 0.933 nan 8.270 nan 0.000 0.427 58 G N 4.068 112.895 108.800 0.045 0.000 2.387 58 G HA2 0.278 4.238 3.960 -0.000 0.000 0.294 58 G HA3 0.278 4.238 3.960 -0.000 0.000 0.294 58 G C -3.240 171.694 174.900 0.057 0.000 1.509 58 G CA -0.889 44.245 45.100 0.057 0.000 0.806 58 G HN 0.500 nan 8.290 nan 0.000 0.546 59 P HA 0.366 nan 4.420 nan 0.000 0.279 59 P C 0.589 177.958 177.300 0.115 0.000 1.252 59 P CA -0.566 62.671 63.100 0.228 0.000 0.811 59 P CB 2.032 33.847 31.700 0.192 0.000 1.035 60 L N 0.308 121.628 121.223 0.161 0.000 2.298 60 L HA 0.083 4.423 4.340 -0.000 0.000 0.209 60 L C 1.362 178.286 176.870 0.090 0.000 1.084 60 L CA 0.056 54.945 54.840 0.082 0.000 0.816 60 L CB -0.262 41.843 42.059 0.076 0.000 0.967 60 L HN 0.299 nan 8.230 nan 0.000 0.460 61 L N 1.708 122.997 121.223 0.111 0.000 2.534 61 L HA 0.026 4.366 4.340 -0.000 0.000 0.271 61 L C 0.388 177.290 176.870 0.054 0.000 1.178 61 L CA 0.606 55.490 54.840 0.074 0.000 0.907 61 L CB -0.731 41.368 42.059 0.067 0.000 1.164 61 L HN 0.296 nan 8.230 nan 0.000 0.482 62 N N 2.844 121.569 118.700 0.040 0.000 2.725 62 N HA -0.269 4.471 4.740 -0.000 0.000 0.251 62 N C -0.533 174.995 175.510 0.030 0.000 1.031 62 N CA 0.724 53.791 53.050 0.030 0.000 0.720 62 N CB -1.015 37.487 38.487 0.024 0.000 0.930 62 N HN 0.677 nan 8.380 nan 0.000 0.543 63 N N 0.343 119.062 118.700 0.032 0.000 2.711 63 N HA 0.156 4.896 4.740 -0.000 0.000 0.263 63 N C 0.690 176.211 175.510 0.018 0.000 1.667 63 N CA -0.307 52.757 53.050 0.024 0.000 0.785 63 N CB 0.478 38.981 38.487 0.027 0.000 1.231 63 N HN 0.117 nan 8.380 nan 0.000 0.503 64 V N -0.469 119.458 119.914 0.022 0.000 2.626 64 V HA 0.132 4.252 4.120 -0.000 0.000 0.252 64 V C -1.031 175.069 176.094 0.009 0.000 1.067 64 V CA 0.845 63.162 62.300 0.028 0.000 1.081 64 V CB -1.367 30.475 31.823 0.032 0.000 0.686 64 V HN 0.227 nan 8.190 nan 0.000 0.468 65 P HA -0.112 nan 4.420 nan 0.000 0.216 65 P C 2.011 179.266 177.300 -0.074 0.000 1.150 65 P CA 1.329 64.411 63.100 -0.029 0.000 0.837 65 P CB -0.086 31.602 31.700 -0.021 0.000 0.786 66 L N -1.212 119.965 121.223 -0.077 0.000 2.027 66 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 66 L C 2.215 178.968 176.870 -0.195 0.000 1.074 66 L CA 1.957 56.710 54.840 -0.146 0.000 0.745 66 L CB -1.252 40.755 42.059 -0.087 0.000 0.898 66 L HN -0.118 nan 8.230 nan 0.000 0.433 67 M N -0.899 118.643 119.600 -0.098 0.000 2.108 67 M HA -0.208 4.272 4.480 -0.000 0.000 0.261 67 M C 1.868 178.158 176.300 -0.018 0.000 1.066 67 M CA 1.805 57.062 55.300 -0.071 0.000 1.107 67 M CB -0.850 31.816 32.600 0.110 0.000 1.356 67 M HN 0.218 nan 8.290 nan 0.000 0.406 68 D N 0.338 120.750 120.400 0.021 0.000 2.104 68 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 68 D C 2.020 178.292 176.300 -0.048 0.000 0.994 68 D CA 1.643 55.671 54.000 0.047 0.000 0.830 68 D CB -0.399 40.408 40.800 0.013 0.000 0.959 68 D HN 0.307 nan 8.370 nan 0.000 0.452 69 T N 1.161 115.604 114.554 -0.184 0.000 2.821 69 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 69 T C 1.916 176.369 174.700 -0.413 0.000 1.046 69 T CA 0.388 62.295 62.100 -0.322 0.000 1.139 69 T CB -0.320 68.234 68.868 -0.522 0.000 0.871 69 T HN 0.021 nan 8.240 nan 0.000 0.454 70 L N 0.838 121.777 121.223 -0.474 0.000 1.956 70 L HA -0.090 4.250 4.340 -0.000 0.000 0.216 70 L C 1.859 178.517 176.870 -0.354 0.000 1.073 70 L CA 1.971 56.511 54.840 -0.500 0.000 0.762 70 L CB -0.854 40.793 42.059 -0.686 0.000 0.889 70 L HN 0.206 nan 8.230 nan 0.000 0.433 71 F N -0.068 119.851 119.950 -0.052 0.000 2.502 71 F HA 0.011 4.538 4.527 -0.000 0.000 0.298 71 F C 1.216 176.986 175.800 -0.051 0.000 1.111 71 F CA -0.049 57.936 58.000 -0.024 0.000 1.445 71 F CB -0.906 38.101 39.000 0.012 0.000 1.081 71 F HN 0.138 nan 8.300 nan 0.000 0.558 72 E N 0.524 120.767 120.200 0.071 0.000 2.729 72 E HA 0.124 4.474 4.350 -0.000 0.000 0.246 72 E C 1.359 177.959 176.600 0.000 0.000 0.984 72 E CA 0.718 57.131 56.400 0.023 0.000 0.951 72 E CB -0.244 29.448 29.700 -0.014 0.000 0.914 72 E HN 0.474 nan 8.360 nan 0.000 0.509 73 G N 2.521 111.295 108.800 -0.043 0.000 2.168 73 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.263 73 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.263 73 G C 0.265 175.025 174.900 -0.232 0.000 0.977 73 G CA 0.101 45.135 45.100 -0.110 0.000 0.659 73 G HN 0.750 nan 8.290 nan 0.000 0.533 74 A N -0.201 122.522 122.820 -0.161 0.000 2.309 74 A HA 0.726 5.046 4.320 -0.000 0.000 0.298 74 A C 0.771 178.209 177.584 -0.243 0.000 1.165 74 A CA -0.089 51.876 52.037 -0.119 0.000 0.821 74 A CB 0.394 19.446 19.000 0.086 0.000 1.102 74 A HN 0.415 nan 8.150 nan 0.000 0.500 75 H N 1.714 120.817 119.070 0.055 0.000 2.827 75 H HA 0.374 4.930 4.556 -0.000 0.000 0.269 75 H C -0.332 175.011 175.328 0.025 0.000 1.031 75 H CA 0.488 56.562 56.048 0.043 0.000 1.202 75 H CB 0.378 30.152 29.762 0.020 0.000 1.511 75 H HN 0.492 nan 8.280 nan 0.000 0.517 76 L N -0.232 121.016 121.223 0.041 0.000 2.409 76 L HA 0.751 5.091 4.340 -0.000 0.000 0.255 76 L C -0.851 175.998 176.870 -0.036 0.000 1.027 76 L CA -1.196 53.575 54.840 -0.114 0.000 0.834 76 L CB 2.638 44.293 42.059 -0.673 0.000 1.426 76 L HN -0.042 nan 8.230 nan 0.000 0.411 77 A N 1.054 123.909 122.820 0.058 0.000 2.589 77 A HA 0.746 5.066 4.320 -0.000 0.000 0.296 77 A C -2.144 175.585 177.584 0.241 0.000 1.062 77 A CA -0.326 51.779 52.037 0.113 0.000 0.686 77 A CB 1.742 20.794 19.000 0.086 0.000 1.282 77 A HN 0.496 nan 8.150 nan 0.000 0.404 78 F N 3.564 123.542 119.950 0.046 0.000 2.553 78 F HA 0.695 5.222 4.527 -0.000 0.000 0.335 78 F C -1.438 174.327 175.800 -0.059 0.000 1.148 78 F CA -1.270 56.726 58.000 -0.006 0.000 0.963 78 F CB 1.051 40.075 39.000 0.040 0.000 1.217 78 F HN 0.377 nan 8.300 nan 0.000 0.441 79 I N 5.238 125.347 120.570 -0.768 0.000 2.362 79 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 79 I C -0.884 174.807 176.117 -0.711 0.000 0.994 79 I CA -0.639 60.370 61.300 -0.485 0.000 1.158 79 I CB 1.456 39.415 38.000 -0.069 0.000 1.315 79 I HN 0.614 nan 8.210 nan 0.000 0.451 80 N N 4.483 122.880 118.700 -0.505 0.000 2.577 80 N HA 0.335 5.075 4.740 -0.000 0.000 0.275 80 N C -0.497 174.954 175.510 -0.097 0.000 1.091 80 N CA -0.334 52.492 53.050 -0.374 0.000 0.843 80 N CB 1.242 39.570 38.487 -0.265 0.000 1.295 80 N HN 0.665 nan 8.380 nan 0.000 0.530 81 T N -0.259 114.286 114.554 -0.015 0.000 2.881 81 T HA 0.720 5.070 4.350 -0.000 0.000 0.278 81 T C 0.328 175.087 174.700 0.098 0.000 0.982 81 T CA -0.550 61.602 62.100 0.087 0.000 0.989 81 T CB 1.280 70.248 68.868 0.167 0.000 1.058 81 T HN 0.492 nan 8.240 nan 0.000 0.529 82 T N -2.525 112.102 114.554 0.121 0.000 2.909 82 T HA 0.475 4.825 4.350 -0.000 0.000 0.299 82 T C 1.018 175.784 174.700 0.111 0.000 1.073 82 T CA -0.279 61.891 62.100 0.118 0.000 0.999 82 T CB 1.630 70.563 68.868 0.109 0.000 1.098 82 T HN 0.755 nan 8.240 nan 0.000 0.477 83 S N 0.705 116.465 115.700 0.102 0.000 2.561 83 S HA -0.071 4.399 4.470 -0.000 0.000 0.225 83 S C 1.671 176.304 174.600 0.055 0.000 0.977 83 S CA 0.400 58.651 58.200 0.085 0.000 0.926 83 S CB -0.470 62.782 63.200 0.086 0.000 0.769 83 S HN 0.780 nan 8.310 nan 0.000 0.533 84 Q N 0.965 120.791 119.800 0.044 0.000 2.123 84 Q HA 0.100 4.440 4.340 -0.000 0.000 0.199 84 Q C 2.068 178.055 176.000 -0.022 0.000 0.966 84 Q CA 1.157 56.963 55.803 0.004 0.000 0.845 84 Q CB -0.361 28.372 28.738 -0.008 0.000 0.907 84 Q HN 0.764 nan 8.270 nan 0.000 0.439 85 A N -0.209 122.623 122.820 0.019 0.000 2.206 85 A HA 0.351 4.671 4.320 -0.000 0.000 0.211 85 A C 0.848 178.453 177.584 0.035 0.000 1.158 85 A CA 1.040 53.084 52.037 0.013 0.000 0.761 85 A CB -0.214 18.922 19.000 0.227 0.000 0.801 85 A HN 0.523 nan 8.150 nan 0.000 0.473 86 G N -0.699 108.124 108.800 0.038 0.000 2.331 86 G HA2 0.071 4.031 3.960 -0.000 0.000 0.479 86 G HA3 0.071 4.031 3.960 -0.000 0.000 0.479 86 G C -1.039 173.892 174.900 0.052 0.000 1.262 86 G CA -0.252 44.871 45.100 0.038 0.000 1.029 86 G HN 0.297 nan 8.290 nan 0.000 0.487 87 D N 0.587 121.013 120.400 0.044 0.000 2.433 87 D HA 0.119 4.759 4.640 -0.000 0.000 0.274 87 D C 1.503 177.838 176.300 0.058 0.000 1.344 87 D CA 0.689 54.715 54.000 0.044 0.000 0.989 87 D CB 0.433 41.249 40.800 0.027 0.000 1.116 87 D HN 0.487 nan 8.370 nan 0.000 0.533 88 E N 2.728 122.975 120.200 0.078 0.000 2.110 88 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 88 E C 1.926 178.579 176.600 0.088 0.000 0.988 88 E CA 0.721 57.185 56.400 0.106 0.000 0.804 88 E CB 0.141 29.924 29.700 0.139 0.000 0.745 88 E HN 0.660 nan 8.360 nan 0.000 0.458 89 I N 0.665 121.269 120.570 0.056 0.000 2.226 89 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 89 I C 2.482 178.571 176.117 -0.047 0.000 1.100 89 I CA 0.926 62.229 61.300 0.006 0.000 1.374 89 I CB -0.235 37.760 38.000 -0.007 0.000 1.057 89 I HN 0.089 nan 8.210 nan 0.000 0.413 90 A N 0.962 123.765 122.820 -0.029 0.000 1.897 90 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 90 A C 2.292 179.866 177.584 -0.017 0.000 1.181 90 A CA 1.221 53.230 52.037 -0.047 0.000 0.620 90 A CB -0.688 18.299 19.000 -0.022 0.000 0.821 90 A HN 0.328 nan 8.150 nan 0.000 0.443 91 I N -0.222 120.366 120.570 0.030 0.000 2.179 91 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 91 I C 2.750 178.917 176.117 0.082 0.000 1.088 91 I CA 1.210 62.549 61.300 0.066 0.000 1.357 91 I CB -0.739 37.319 38.000 0.096 0.000 1.051 91 I HN 0.401 nan 8.210 nan 0.000 0.409 92 G N 0.929 109.778 108.800 0.082 0.000 2.446 92 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 92 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 92 G C 1.744 176.660 174.900 0.026 0.000 1.168 92 G CA 0.733 45.883 45.100 0.083 0.000 0.771 92 G HN 0.329 nan 8.290 nan 0.000 0.551 93 K N 0.122 120.471 120.400 -0.085 0.000 2.097 93 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 93 K C 2.108 178.698 176.600 -0.017 0.000 1.050 93 K CA 1.176 57.338 56.287 -0.208 0.000 0.938 93 K CB -0.098 32.008 32.500 -0.657 0.000 0.718 93 K HN 0.131 nan 8.250 nan 0.000 0.442 94 D N 1.097 121.499 120.400 0.003 0.000 2.178 94 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 94 D C 1.900 178.286 176.300 0.144 0.000 0.980 94 D CA 0.879 54.917 54.000 0.063 0.000 0.842 94 D CB -0.053 40.780 40.800 0.056 0.000 0.948 94 D HN 0.125 nan 8.370 nan 0.000 0.472 95 L N 0.481 121.821 121.223 0.194 0.000 2.056 95 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 95 L C 2.519 179.532 176.870 0.238 0.000 1.078 95 L CA 1.028 56.083 54.840 0.358 0.000 0.749 95 L CB -0.377 41.930 42.059 0.414 0.000 0.901 95 L HN -0.032 nan 8.230 nan 0.000 0.433 96 A N -0.107 122.785 122.820 0.121 0.000 1.902 96 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 96 A C 1.909 179.426 177.584 -0.113 0.000 1.181 96 A CA 1.932 53.907 52.037 -0.104 0.000 0.623 96 A CB -0.488 18.506 19.000 -0.010 0.000 0.818 96 A HN 0.347 nan 8.150 nan 0.000 0.443 97 D N 0.201 120.629 120.400 0.046 0.000 2.097 97 D HA -0.074 4.566 4.640 -0.000 0.000 0.195 97 D C 2.306 178.584 176.300 -0.037 0.000 0.989 97 D CA 1.643 55.658 54.000 0.025 0.000 0.827 97 D CB -0.585 40.265 40.800 0.083 0.000 0.966 97 D HN 0.404 nan 8.370 nan 0.000 0.456 98 A N 1.309 124.138 122.820 0.015 0.000 1.865 98 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 98 A C 2.366 179.815 177.584 -0.225 0.000 1.191 98 A CA 2.782 54.854 52.037 0.058 0.000 0.623 98 A CB -1.008 18.225 19.000 0.388 0.000 0.826 98 A HN 0.245 nan 8.150 nan 0.000 0.444 99 A N -0.417 121.949 122.820 -0.756 0.000 1.892 99 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 99 A C 2.176 179.510 177.584 -0.416 0.000 1.188 99 A CA 2.295 53.712 52.037 -1.033 0.000 0.631 99 A CB -0.529 17.926 19.000 -0.908 0.000 0.822 99 A HN 0.583 nan 8.150 nan 0.000 0.447 100 K N -0.744 119.476 120.400 -0.299 0.000 2.057 100 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 100 K C 2.298 178.830 176.600 -0.113 0.000 1.050 100 K CA 1.168 57.343 56.287 -0.186 0.000 0.935 100 K CB -0.169 32.228 32.500 -0.171 0.000 0.715 100 K HN 0.422 nan 8.250 nan 0.000 0.439 101 R N -0.197 120.249 120.500 -0.089 0.000 2.120 101 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 101 R C 2.229 178.516 176.300 -0.023 0.000 1.123 101 R CA 1.044 57.120 56.100 -0.039 0.000 0.975 101 R CB -0.177 30.117 30.300 -0.010 0.000 0.866 101 R HN 0.224 nan 8.270 nan 0.000 0.446 102 A N 0.038 122.841 122.820 -0.029 0.000 1.968 102 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 102 A C 1.818 179.398 177.584 -0.006 0.000 1.169 102 A CA 1.347 53.388 52.037 0.006 0.000 0.638 102 A CB -0.491 18.540 19.000 0.052 0.000 0.812 102 A HN 0.463 nan 8.150 nan 0.000 0.446 103 G N -1.504 107.279 108.800 -0.028 0.000 2.196 103 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.268 103 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.268 103 G C 0.969 175.883 174.900 0.023 0.000 0.975 103 G CA 1.830 46.923 45.100 -0.010 0.000 0.648 103 G HN 1.419 nan 8.290 nan 0.000 0.538 104 T N -1.557 113.013 114.554 0.027 0.000 3.105 104 T HA 0.568 4.918 4.350 -0.000 0.000 0.253 104 T C 0.822 175.601 174.700 0.131 0.000 1.047 104 T CA -0.232 61.914 62.100 0.077 0.000 0.944 104 T CB 0.445 69.284 68.868 -0.049 0.000 1.016 104 T HN 0.267 nan 8.240 nan 0.000 0.544 105 I N 2.809 123.432 120.570 0.088 0.000 2.379 105 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 105 I C 1.078 177.293 176.117 0.163 0.000 1.063 105 I CA 0.076 61.460 61.300 0.140 0.000 1.351 105 I CB 0.955 39.030 38.000 0.126 0.000 1.410 105 I HN 0.326 nan 8.210 nan 0.000 0.505 106 Q N 4.170 124.096 119.800 0.209 0.000 2.339 106 Q HA 0.112 4.452 4.340 -0.000 0.000 0.205 106 Q C 0.206 176.359 176.000 0.256 0.000 0.925 106 Q CA 0.635 56.549 55.803 0.186 0.000 0.898 106 Q CB 0.646 29.480 28.738 0.160 0.000 1.013 106 Q HN 0.611 nan 8.270 nan 0.000 0.504 107 H N -0.698 118.501 119.070 0.214 0.000 3.181 107 H HA 0.186 4.742 4.556 -0.000 0.000 0.331 107 H C -2.064 173.491 175.328 0.378 0.000 0.988 107 H CA -0.816 55.404 56.048 0.286 0.000 1.449 107 H CB 1.053 31.037 29.762 0.369 0.000 1.749 107 H HN 0.043 nan 8.280 nan 0.000 0.501 108 Y N 6.953 127.463 120.300 0.351 0.000 2.417 108 Y HA 0.367 4.917 4.550 -0.000 0.000 0.336 108 Y C -1.040 174.911 175.900 0.084 0.000 0.961 108 Y CA -0.710 57.510 58.100 0.200 0.000 1.215 108 Y CB 0.290 38.810 38.460 0.101 0.000 1.120 108 Y HN 0.502 nan 8.280 nan 0.000 0.499 109 I N 7.363 127.921 120.570 -0.020 0.000 2.315 109 I HA 0.137 4.307 4.170 -0.000 0.000 0.291 109 I C -1.076 174.973 176.117 -0.113 0.000 1.006 109 I CA -0.732 60.504 61.300 -0.107 0.000 1.265 109 I CB 0.631 38.511 38.000 -0.200 0.000 1.387 109 I HN 0.538 nan 8.210 nan 0.000 0.475 110 Y N 6.078 126.301 120.300 -0.128 0.000 2.335 110 Y HA 0.348 4.898 4.550 -0.000 0.000 0.338 110 Y C 0.219 176.131 175.900 0.019 0.000 0.977 110 Y CA -0.677 57.409 58.100 -0.024 0.000 1.114 110 Y CB 1.800 40.485 38.460 0.375 0.000 1.182 110 Y HN 0.503 nan 8.280 nan 0.000 0.463 111 S N 4.736 119.980 115.700 -0.760 0.000 2.422 111 S HA 0.384 4.854 4.470 -0.000 0.000 0.283 111 S C -0.184 173.992 174.600 -0.707 0.000 1.163 111 S CA -0.105 57.793 58.200 -0.503 0.000 1.054 111 S CB -0.127 62.862 63.200 -0.352 0.000 0.967 111 S HN 0.767 nan 8.310 nan 0.000 0.499 112 S N 4.409 119.819 115.700 -0.483 0.000 2.786 112 S HA 0.886 5.356 4.470 -0.000 0.000 0.307 112 S C -0.951 173.236 174.600 -0.687 0.000 1.121 112 S CA -0.707 57.208 58.200 -0.474 0.000 0.975 112 S CB 0.647 63.658 63.200 -0.315 0.000 1.220 112 S HN 0.754 nan 8.310 nan 0.000 0.550 113 M N 1.129 120.499 119.600 -0.384 0.000 2.682 113 M HA 0.425 4.905 4.480 -0.000 0.000 0.272 113 M C -2.916 173.570 176.300 0.311 0.000 1.232 113 M CA -1.749 53.513 55.300 -0.063 0.000 0.849 113 M CB 1.106 33.654 32.600 -0.086 0.000 1.695 113 M HN 0.333 nan 8.290 nan 0.000 0.481 114 P HA 0.233 nan 4.420 nan 0.000 0.274 114 P C -0.884 176.639 177.300 0.371 0.000 1.237 114 P CA 0.008 63.304 63.100 0.327 0.000 0.793 114 P CB 0.537 32.341 31.700 0.173 0.000 0.977 115 D N 0.249 120.796 120.400 0.246 0.000 2.458 115 D HA 0.121 4.761 4.640 -0.000 0.000 0.258 115 D C 0.591 177.014 176.300 0.205 0.000 1.134 115 D CA -0.345 53.784 54.000 0.214 0.000 0.915 115 D CB -0.211 40.616 40.800 0.045 0.000 1.028 115 D HN 0.275 nan 8.370 nan 0.000 0.508 116 H N 0.647 119.902 119.070 0.308 0.000 2.466 116 H HA -0.164 4.392 4.556 -0.000 0.000 0.297 116 H C 2.117 177.598 175.328 0.254 0.000 1.113 116 H CA 2.017 58.327 56.048 0.437 0.000 1.273 116 H CB 0.218 30.208 29.762 0.380 0.000 1.371 116 H HN 0.391 nan 8.280 nan 0.000 0.528 117 S N -0.041 115.759 115.700 0.166 0.000 2.537 117 S HA -0.078 4.392 4.470 -0.000 0.000 0.240 117 S C 1.519 175.988 174.600 -0.217 0.000 0.981 117 S CA 0.778 58.969 58.200 -0.014 0.000 0.948 117 S CB -0.308 62.889 63.200 -0.005 0.000 0.759 117 S HN 0.415 nan 8.310 nan 0.000 0.531 118 L N -0.905 120.059 121.223 -0.431 0.000 2.640 118 L HA 0.355 4.695 4.340 -0.000 0.000 0.230 118 L C 0.434 176.733 176.870 -0.951 0.000 1.123 118 L CA 0.075 54.478 54.840 -0.727 0.000 0.900 118 L CB -0.025 41.460 42.059 -0.957 0.000 1.146 118 L HN 0.284 nan 8.230 nan 0.000 0.484 119 Y N -0.583 119.585 120.300 -0.219 0.000 2.626 119 Y HA 0.584 5.134 4.550 -0.000 0.000 0.248 119 Y C 0.970 176.450 175.900 -0.700 0.000 1.147 119 Y CA -0.578 57.355 58.100 -0.279 0.000 1.219 119 Y CB 1.036 39.460 38.460 -0.061 0.000 1.279 119 Y HN -0.011 nan 8.280 nan 0.000 0.541 120 G N 0.240 108.488 108.800 -0.919 0.000 2.320 120 G HA2 0.232 4.192 3.960 -0.000 0.000 0.296 120 G HA3 0.232 4.192 3.960 -0.000 0.000 0.296 120 G C -2.900 171.282 174.900 -1.196 0.000 1.306 120 G CA -1.011 43.213 45.100 -1.459 0.000 0.836 120 G HN -0.310 nan 8.290 nan 0.000 0.517 121 P HA 0.227 nan 4.420 nan 0.000 0.228 121 P C -0.880 176.103 177.300 -0.530 0.000 1.748 121 P CA 0.064 62.814 63.100 -0.583 0.000 0.909 121 P CB -0.300 31.195 31.700 -0.341 0.000 1.882 122 W N 1.361 122.516 121.300 -0.241 0.000 2.820 122 W HA 0.445 5.105 4.660 -0.000 0.000 0.350 122 W C -2.227 174.222 176.519 -0.117 0.000 1.116 122 W CA -2.755 54.432 57.345 -0.263 0.000 1.146 122 W CB 0.237 29.591 29.460 -0.176 0.000 1.433 122 W HN -0.042 nan 8.180 nan 0.000 0.561 123 P HA 0.390 nan 4.420 nan 0.000 0.282 123 P C -0.716 176.654 177.300 0.117 0.000 1.259 123 P CA -0.333 62.820 63.100 0.088 0.000 0.826 123 P CB 1.299 33.026 31.700 0.045 0.000 1.064 124 A N 2.302 125.180 122.820 0.097 0.000 2.404 124 A HA 0.266 4.586 4.320 -0.000 0.000 0.273 124 A C 0.312 177.944 177.584 0.080 0.000 1.144 124 A CA -0.396 51.721 52.037 0.133 0.000 0.806 124 A CB -0.417 18.650 19.000 0.112 0.000 1.080 124 A HN 0.367 nan 8.150 nan 0.000 0.509 125 V N 6.897 126.871 119.914 0.100 0.000 2.397 125 V HA 0.058 4.178 4.120 -0.000 0.000 0.262 125 V C -1.214 174.853 176.094 -0.045 0.000 1.047 125 V CA -0.619 61.628 62.300 -0.087 0.000 1.003 125 V CB 0.626 32.297 31.823 -0.253 0.000 1.037 125 V HN 0.840 nan 8.190 nan 0.000 0.480 126 P HA -0.258 nan 4.420 nan 0.000 0.225 126 P C 1.329 178.646 177.300 0.028 0.000 1.154 126 P CA 2.029 65.117 63.100 -0.019 0.000 0.933 126 P CB 0.019 31.689 31.700 -0.051 0.000 0.790 127 M N -4.413 115.165 119.600 -0.037 0.000 2.453 127 M HA 0.078 4.558 4.480 -0.000 0.000 0.239 127 M C 0.729 177.221 176.300 0.321 0.000 1.151 127 M CA 0.303 55.658 55.300 0.092 0.000 0.989 127 M CB 0.013 32.651 32.600 0.064 0.000 1.548 127 M HN 0.054 nan 8.290 nan 0.000 0.479 128 W N 0.033 121.411 121.300 0.130 0.000 3.614 128 W HA 0.398 5.058 4.660 -0.000 0.000 0.229 128 W C 2.452 179.084 176.519 0.188 0.000 0.916 128 W CA 0.363 57.800 57.345 0.152 0.000 2.162 128 W CB -1.295 28.261 29.460 0.160 0.000 1.061 128 W HN 0.140 nan 8.180 nan 0.000 0.704 129 A N 1.486 124.573 122.820 0.446 0.000 1.903 129 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 129 A C -0.155 177.626 177.584 0.329 0.000 1.191 129 A CA 2.572 54.822 52.037 0.355 0.000 0.638 129 A CB -2.056 17.103 19.000 0.266 0.000 0.823 129 A HN 0.150 nan 8.150 nan 0.000 0.451 130 P HA -0.187 nan 4.420 nan 0.000 0.216 130 P C 1.127 178.574 177.300 0.245 0.000 1.150 130 P CA 1.681 64.910 63.100 0.214 0.000 0.843 130 P CB -0.107 31.697 31.700 0.172 0.000 0.787 131 K N -1.780 118.802 120.400 0.302 0.000 2.152 131 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 131 K C 1.950 178.768 176.600 0.364 0.000 1.048 131 K CA 1.209 57.717 56.287 0.368 0.000 0.933 131 K CB -0.754 31.922 32.500 0.293 0.000 0.721 131 K HN 0.124 nan 8.250 nan 0.000 0.447 132 F N 2.193 122.253 119.950 0.182 0.000 2.161 132 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 132 F C 2.074 177.913 175.800 0.066 0.000 1.089 132 F CA 1.469 59.547 58.000 0.131 0.000 1.282 132 F CB -0.451 38.646 39.000 0.162 0.000 1.010 132 F HN -0.092 nan 8.300 nan 0.000 0.485 133 T N -0.261 114.290 114.554 -0.005 0.000 2.821 133 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 133 T C 2.233 176.848 174.700 -0.142 0.000 1.046 133 T CA 1.397 63.423 62.100 -0.122 0.000 1.139 133 T CB -0.472 68.393 68.868 -0.004 0.000 0.871 133 T HN 0.102 nan 8.240 nan 0.000 0.454 134 V N 1.460 121.318 119.914 -0.092 0.000 2.343 134 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 134 V C 2.510 178.409 176.094 -0.325 0.000 1.051 134 V CA 1.848 64.029 62.300 -0.199 0.000 1.036 134 V CB -0.561 31.093 31.823 -0.283 0.000 0.654 134 V HN 0.556 nan 8.190 nan 0.000 0.451 135 E N 0.660 120.664 120.200 -0.328 0.000 2.070 135 E HA -0.299 4.051 4.350 -0.000 0.000 0.197 135 E C 1.990 178.286 176.600 -0.507 0.000 1.004 135 E CA 2.194 58.310 56.400 -0.473 0.000 0.805 135 E CB -0.240 29.149 29.700 -0.518 0.000 0.744 135 E HN 0.764 nan 8.360 nan 0.000 0.451 136 N N -1.154 117.256 118.700 -0.485 0.000 2.244 136 N HA -0.172 4.568 4.740 -0.000 0.000 0.183 136 N C 1.707 177.101 175.510 -0.193 0.000 1.016 136 N CA 0.828 53.657 53.050 -0.369 0.000 0.866 136 N CB -0.168 38.065 38.487 -0.424 0.000 0.980 136 N HN 0.217 nan 8.380 nan 0.000 0.430 137 Y N 1.521 121.671 120.300 -0.249 0.000 2.314 137 Y HA -0.083 4.467 4.550 -0.000 0.000 0.293 137 Y C 2.058 177.853 175.900 -0.174 0.000 1.129 137 Y CA 0.755 58.745 58.100 -0.183 0.000 1.201 137 Y CB -0.212 38.147 38.460 -0.169 0.000 0.999 137 Y HN -0.186 nan 8.280 nan 0.000 0.541 138 V N 0.514 120.337 119.914 -0.153 0.000 2.343 138 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 138 V C 2.341 178.366 176.094 -0.115 0.000 1.051 138 V CA 2.305 64.511 62.300 -0.156 0.000 1.036 138 V CB -0.491 31.377 31.823 0.075 0.000 0.654 138 V HN 0.325 nan 8.190 nan 0.000 0.451 139 R N -0.420 120.051 120.500 -0.047 0.000 2.075 139 R HA -0.191 4.149 4.340 -0.000 0.000 0.232 139 R C 2.425 178.653 176.300 -0.121 0.000 1.126 139 R CA 1.556 57.646 56.100 -0.017 0.000 0.963 139 R CB -0.385 29.896 30.300 -0.033 0.000 0.858 139 R HN 0.566 nan 8.270 nan 0.000 0.435 140 Q N 0.970 120.644 119.800 -0.209 0.000 2.181 140 Q HA -0.141 4.199 4.340 -0.000 0.000 0.205 140 Q C 1.800 177.624 176.000 -0.294 0.000 0.980 140 Q CA 1.222 56.878 55.803 -0.245 0.000 0.862 140 Q CB 0.057 28.619 28.738 -0.293 0.000 0.905 140 Q HN 0.398 nan 8.270 nan 0.000 0.429 141 L N -0.756 120.230 121.223 -0.395 0.000 2.552 141 L HA 0.055 4.395 4.340 -0.000 0.000 0.227 141 L C 1.299 178.042 176.870 -0.212 0.000 1.146 141 L CA 0.609 55.240 54.840 -0.349 0.000 0.858 141 L CB -0.233 41.568 42.059 -0.430 0.000 0.969 141 L HN 0.554 nan 8.230 nan 0.000 0.451 142 G N 0.704 109.406 108.800 -0.163 0.000 2.143 142 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.248 142 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.248 142 G C 0.210 175.061 174.900 -0.082 0.000 0.991 142 G CA -0.210 44.833 45.100 -0.096 0.000 0.689 142 G HN 0.243 nan 8.290 nan 0.000 0.522 143 L N 2.083 123.234 121.223 -0.119 0.000 2.455 143 L HA 0.277 4.617 4.340 -0.000 0.000 0.272 143 L C -1.124 175.740 176.870 -0.009 0.000 1.174 143 L CA -1.612 53.163 54.840 -0.108 0.000 0.869 143 L CB 0.534 42.434 42.059 -0.265 0.000 1.130 143 L HN 0.020 nan 8.230 nan 0.000 0.474 144 P HA 0.030 nan 4.420 nan 0.000 0.264 144 P C -0.866 176.528 177.300 0.156 0.000 1.229 144 P CA 0.052 63.193 63.100 0.069 0.000 0.780 144 P CB 0.615 32.351 31.700 0.060 0.000 0.808 145 S N 2.145 117.921 115.700 0.126 0.000 2.607 145 S HA 0.768 5.238 4.470 -0.000 0.000 0.273 145 S C -0.719 173.841 174.600 -0.067 0.000 1.148 145 S CA -0.640 57.615 58.200 0.092 0.000 0.833 145 S CB 1.768 64.940 63.200 -0.046 0.000 1.130 145 S HN 0.299 nan 8.310 nan 0.000 0.470 146 T N 1.423 115.815 114.554 -0.269 0.000 2.909 146 T HA 0.676 5.026 4.350 -0.000 0.000 0.299 146 T C -1.739 172.580 174.700 -0.636 0.000 1.073 146 T CA -0.404 61.557 62.100 -0.232 0.000 0.999 146 T CB 0.762 69.705 68.868 0.125 0.000 1.098 146 T HN 0.503 nan 8.240 nan 0.000 0.477 147 F N 1.935 122.052 119.950 0.278 0.000 2.445 147 F HA 0.523 5.050 4.527 -0.000 0.000 0.348 147 F C 0.222 176.171 175.800 0.248 0.000 1.125 147 F CA -1.177 56.980 58.000 0.262 0.000 0.983 147 F CB 1.286 40.494 39.000 0.347 0.000 1.198 147 F HN 0.338 nan 8.300 nan 0.000 0.436 148 V N 0.469 120.512 119.914 0.214 0.000 2.481 148 V HA 0.520 4.640 4.120 -0.000 0.000 0.286 148 V C -1.258 174.878 176.094 0.071 0.000 1.042 148 V CA -0.856 61.531 62.300 0.145 0.000 0.928 148 V CB 1.110 32.955 31.823 0.036 0.000 0.986 148 V HN 0.556 nan 8.190 nan 0.000 0.462 149 Y N 3.037 123.248 120.300 -0.148 0.000 2.402 149 Y HA 0.741 5.291 4.550 -0.000 0.000 0.332 149 Y C 0.722 176.547 175.900 -0.125 0.000 0.960 149 Y CA -0.400 57.567 58.100 -0.223 0.000 1.228 149 Y CB 1.341 39.389 38.460 -0.686 0.000 1.120 149 Y HN 1.037 nan 8.280 nan 0.000 0.491 150 A N 2.470 125.373 122.820 0.138 0.000 2.425 150 A HA 0.607 4.927 4.320 -0.000 0.000 0.249 150 A C 0.884 178.590 177.584 0.203 0.000 1.084 150 A CA 0.267 52.394 52.037 0.150 0.000 0.781 150 A CB 0.016 19.109 19.000 0.155 0.000 1.019 150 A HN 0.856 nan 8.150 nan 0.000 0.490 151 G N 0.295 109.120 108.800 0.041 0.000 2.535 151 G HA2 0.488 4.448 3.960 -0.000 0.000 0.282 151 G HA3 0.488 4.448 3.960 -0.000 0.000 0.282 151 G C 0.020 174.641 174.900 -0.465 0.000 1.350 151 G CA -0.949 43.974 45.100 -0.294 0.000 1.039 151 G HN 0.769 nan 8.290 nan 0.000 0.509 152 I N 0.379 120.443 120.570 -0.843 0.000 2.556 152 I HA 0.039 4.209 4.170 -0.000 0.000 0.284 152 I C -0.410 175.518 176.117 -0.314 0.000 1.114 152 I CA -0.421 60.403 61.300 -0.793 0.000 1.418 152 I CB 0.315 37.494 38.000 -1.368 0.000 1.394 152 I HN 0.202 nan 8.210 nan 0.000 0.552 153 Y N 5.676 125.840 120.300 -0.227 0.000 2.526 153 Y HA 0.010 4.560 4.550 -0.000 0.000 0.330 153 Y C 1.490 177.303 175.900 -0.145 0.000 1.156 153 Y CA -0.371 57.650 58.100 -0.131 0.000 1.419 153 Y CB -0.225 38.163 38.460 -0.120 0.000 1.250 153 Y HN 0.501 nan 8.280 nan 0.000 0.540 154 N N 2.113 120.825 118.700 0.019 0.000 2.166 154 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 154 N C 1.038 176.236 175.510 -0.521 0.000 1.019 154 N CA 1.386 54.269 53.050 -0.278 0.000 0.856 154 N CB -0.238 37.901 38.487 -0.579 0.000 0.993 154 N HN 0.677 nan 8.380 nan 0.000 0.426 155 N N 0.302 118.747 118.700 -0.424 0.000 2.362 155 N HA 0.031 4.771 4.740 -0.000 0.000 0.211 155 N C 0.357 175.947 175.510 0.132 0.000 1.170 155 N CA 0.035 53.034 53.050 -0.086 0.000 0.828 155 N CB -0.350 38.167 38.487 0.050 0.000 1.034 155 N HN -0.001 nan 8.380 nan 0.000 0.475 156 N N 0.316 119.002 118.700 -0.023 0.000 2.331 156 N HA -0.005 4.735 4.740 -0.000 0.000 0.180 156 N C -0.447 175.135 175.510 0.120 0.000 1.019 156 N CA 0.305 53.339 53.050 -0.026 0.000 0.881 156 N CB -0.244 37.952 38.487 -0.486 0.000 0.972 156 N HN 0.199 nan 8.380 nan 0.000 0.435 157 F N 0.674 120.729 119.950 0.176 0.000 2.529 157 F HA 0.190 4.717 4.527 -0.000 0.000 0.365 157 F C 1.253 177.356 175.800 0.505 0.000 1.102 157 F CA 0.307 58.450 58.000 0.238 0.000 1.271 157 F CB 0.626 39.683 39.000 0.095 0.000 1.120 157 F HN -0.270 nan 8.300 nan 0.000 0.579 158 T N 0.338 115.314 114.554 0.703 0.000 2.827 158 T HA 0.293 4.643 4.350 -0.000 0.000 0.328 158 T C 0.365 175.338 174.700 0.455 0.000 1.598 158 T CA -0.066 62.389 62.100 0.591 0.000 1.043 158 T CB 0.964 70.049 68.868 0.363 0.000 1.447 158 T HN 0.541 nan 8.240 nan 0.000 0.491 159 S N 1.890 117.805 115.700 0.360 0.000 2.524 159 S HA 0.326 4.796 4.470 -0.000 0.000 0.216 159 S C 0.879 175.552 174.600 0.122 0.000 0.987 159 S CA -0.289 58.076 58.200 0.275 0.000 0.909 159 S CB -0.539 62.839 63.200 0.298 0.000 0.781 159 S HN 0.604 nan 8.310 nan 0.000 0.521 160 L N 2.685 123.920 121.223 0.021 0.000 2.483 160 L HA 0.229 4.569 4.340 -0.000 0.000 0.275 160 L C -1.589 175.188 176.870 -0.156 0.000 1.220 160 L CA -1.650 53.086 54.840 -0.172 0.000 0.833 160 L CB -0.026 41.735 42.059 -0.496 0.000 1.102 160 L HN 0.068 nan 8.230 nan 0.000 0.490 161 P HA -0.080 nan 4.420 nan 0.000 0.277 161 P C -0.884 176.535 177.300 0.198 0.000 1.617 161 P CA 0.283 63.407 63.100 0.039 0.000 0.829 161 P CB -0.361 31.370 31.700 0.053 0.000 1.774 162 Y N 0.726 121.133 120.300 0.178 0.000 2.299 162 Y HA 0.341 4.891 4.550 -0.000 0.000 0.326 162 Y C -1.532 174.496 175.900 0.213 0.000 1.164 162 Y CA -3.759 54.462 58.100 0.202 0.000 1.234 162 Y CB -0.730 37.864 38.460 0.224 0.000 1.219 162 Y HN 0.036 nan 8.280 nan 0.000 0.497 163 P HA -0.054 nan 4.420 nan 0.000 0.264 163 P C 0.651 178.064 177.300 0.189 0.000 1.179 163 P CA 0.362 63.593 63.100 0.218 0.000 0.763 163 P CB 0.523 32.300 31.700 0.129 0.000 0.806 164 L N 2.381 123.641 121.223 0.062 0.000 3.888 164 L HA -0.275 4.065 4.340 -0.000 0.000 0.362 164 L C 0.104 176.946 176.870 -0.048 0.000 0.963 164 L CA 2.045 56.823 54.840 -0.104 0.000 2.926 164 L CB -1.689 40.170 42.059 -0.333 0.000 0.851 164 L HN 0.366 nan 8.230 nan 0.000 0.728 165 F N 1.535 121.701 119.950 0.361 0.000 2.664 165 F HA 0.486 5.013 4.527 -0.000 0.000 0.322 165 F C 0.820 176.740 175.800 0.200 0.000 1.324 165 F CA -0.066 58.022 58.000 0.146 0.000 1.154 165 F CB 0.194 39.006 39.000 -0.313 0.000 1.236 165 F HN 0.207 nan 8.300 nan 0.000 0.532 166 Q N 1.893 121.966 119.800 0.454 0.000 2.314 166 Q HA 0.412 4.752 4.340 -0.000 0.000 0.259 166 Q C -0.572 175.611 176.000 0.305 0.000 0.951 166 Q CA -0.955 55.066 55.803 0.363 0.000 0.909 166 Q CB 1.405 30.307 28.738 0.274 0.000 1.236 166 Q HN 0.324 nan 8.270 nan 0.000 0.444 167 M N 4.478 124.197 119.600 0.199 0.000 2.852 167 M HA 0.216 4.696 4.480 -0.000 0.000 0.321 167 M C -0.754 175.675 176.300 0.216 0.000 1.337 167 M CA -0.028 55.262 55.300 -0.017 0.000 1.406 167 M CB 0.216 32.519 32.600 -0.495 0.000 1.152 167 M HN 0.569 nan 8.290 nan 0.000 0.508 168 E N 1.995 122.290 120.200 0.159 0.000 2.415 168 E HA 0.074 4.424 4.350 -0.000 0.000 0.263 168 E C -1.168 175.445 176.600 0.021 0.000 0.995 168 E CA -0.225 56.221 56.400 0.077 0.000 0.915 168 E CB 0.647 30.313 29.700 -0.057 0.000 0.951 168 E HN 0.608 nan 8.360 nan 0.000 0.449 169 L N 6.160 127.282 121.223 -0.168 0.000 2.257 169 L HA 0.243 4.583 4.340 -0.000 0.000 0.290 169 L C -0.731 175.925 176.870 -0.355 0.000 1.044 169 L CA -0.287 54.185 54.840 -0.613 0.000 0.810 169 L CB 0.853 42.509 42.059 -0.671 0.000 1.193 169 L HN 0.541 nan 8.230 nan 0.000 0.425 170 M N 6.344 125.741 119.600 -0.340 0.000 2.255 170 M HA 0.333 4.813 4.480 -0.000 0.000 0.336 170 M C -1.280 174.916 176.300 -0.173 0.000 1.135 170 M CA -2.547 52.640 55.300 -0.189 0.000 1.145 170 M CB -0.025 32.494 32.600 -0.134 0.000 1.473 170 M HN 0.316 nan 8.290 nan 0.000 0.462 171 P HA -0.190 nan 4.420 nan 0.000 0.217 171 P C 0.503 177.758 177.300 -0.076 0.000 1.148 171 P CA 1.397 64.451 63.100 -0.077 0.000 0.834 171 P CB -0.027 31.645 31.700 -0.047 0.000 0.783 172 D N -2.075 118.278 120.400 -0.079 0.000 2.363 172 D HA 0.029 4.669 4.640 -0.000 0.000 0.226 172 D C 1.470 177.720 176.300 -0.083 0.000 1.020 172 D CA 0.847 54.809 54.000 -0.063 0.000 0.892 172 D CB -0.849 39.924 40.800 -0.045 0.000 0.900 172 D HN 0.269 nan 8.370 nan 0.000 0.531 173 G N 0.258 108.972 108.800 -0.143 0.000 2.217 173 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.246 173 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.246 173 G C 0.571 175.304 174.900 -0.279 0.000 0.990 173 G CA 0.499 45.488 45.100 -0.185 0.000 0.627 173 G HN 0.776 nan 8.290 nan 0.000 0.522 174 T N -1.133 113.290 114.554 -0.218 0.000 2.849 174 T HA 0.693 5.043 4.350 -0.000 0.000 0.284 174 T C -0.042 174.473 174.700 -0.308 0.000 1.004 174 T CA -0.440 61.564 62.100 -0.160 0.000 1.021 174 T CB 1.683 70.523 68.868 -0.046 0.000 1.013 174 T HN 0.321 nan 8.240 nan 0.000 0.527 175 F N 0.149 120.042 119.950 -0.095 0.000 2.492 175 F HA 0.591 5.118 4.527 -0.000 0.000 0.327 175 F C 0.717 176.469 175.800 -0.080 0.000 1.079 175 F CA -0.781 57.141 58.000 -0.129 0.000 0.967 175 F CB 2.080 40.970 39.000 -0.183 0.000 1.169 175 F HN 0.658 nan 8.300 nan 0.000 0.472 176 E N 1.575 121.851 120.200 0.125 0.000 2.290 176 E HA 0.144 4.494 4.350 -0.000 0.000 0.274 176 E C -2.010 174.643 176.600 0.089 0.000 0.889 176 E CA -0.796 55.651 56.400 0.078 0.000 0.760 176 E CB 2.230 31.928 29.700 -0.004 0.000 1.206 176 E HN 0.529 nan 8.360 nan 0.000 0.419 177 W N 4.522 125.821 121.300 -0.000 0.000 2.471 177 W HA 0.343 5.003 4.660 -0.000 0.000 0.318 177 W C -1.186 175.434 176.519 0.168 0.000 1.034 177 W CA -0.646 56.755 57.345 0.093 0.000 1.224 177 W CB 0.449 30.041 29.460 0.220 0.000 1.335 177 W HN 0.549 nan 8.180 nan 0.000 0.452 178 H N 4.690 123.736 119.070 -0.040 0.000 2.476 178 H HA 0.778 5.334 4.556 -0.000 0.000 0.328 178 H C -0.228 174.871 175.328 -0.381 0.000 1.073 178 H CA -0.769 55.070 56.048 -0.349 0.000 1.229 178 H CB 1.504 31.177 29.762 -0.147 0.000 1.432 178 H HN 0.503 nan 8.280 nan 0.000 0.477 179 A N 3.952 126.517 122.820 -0.424 0.000 2.610 179 A HA 0.349 4.669 4.320 -0.000 0.000 0.291 179 A C -2.487 174.942 177.584 -0.257 0.000 1.086 179 A CA -1.463 50.413 52.037 -0.269 0.000 0.677 179 A CB 1.217 20.120 19.000 -0.161 0.000 1.278 179 A HN 0.434 nan 8.150 nan 0.000 0.414 180 P HA 0.103 nan 4.420 nan 0.000 0.231 180 P C -0.022 177.163 177.300 -0.193 0.000 1.168 180 P CA 0.465 63.377 63.100 -0.312 0.000 0.779 180 P CB -0.105 31.367 31.700 -0.380 0.000 0.844 181 F N 1.077 121.044 119.950 0.028 0.000 2.602 181 F HA -0.025 4.502 4.527 -0.000 0.000 0.367 181 F C 1.486 177.345 175.800 0.098 0.000 1.126 181 F CA -0.196 57.840 58.000 0.060 0.000 1.321 181 F CB -0.499 38.488 39.000 -0.021 0.000 1.094 181 F HN -0.066 nan 8.300 nan 0.000 0.594 182 D N 4.166 124.728 120.400 0.269 0.000 2.423 182 D HA -0.012 4.628 4.640 -0.000 0.000 0.238 182 D C -1.764 174.637 176.300 0.169 0.000 1.142 182 D CA -1.136 52.974 54.000 0.183 0.000 0.884 182 D CB 1.492 42.373 40.800 0.135 0.000 1.199 182 D HN 0.192 nan 8.370 nan 0.000 0.438 183 P HA -0.016 nan 4.420 nan 0.000 0.221 183 P C 0.140 177.460 177.300 0.034 0.000 1.150 183 P CA 0.942 64.118 63.100 0.126 0.000 0.800 183 P CB 0.342 32.181 31.700 0.231 0.000 0.787 184 D N -1.561 118.875 120.400 0.060 0.000 2.433 184 D HA 0.149 4.789 4.640 -0.000 0.000 0.211 184 D C 0.562 176.894 176.300 0.053 0.000 1.114 184 D CA 0.091 54.121 54.000 0.051 0.000 0.837 184 D CB 0.716 41.549 40.800 0.055 0.000 0.984 184 D HN 0.232 nan 8.370 nan 0.000 0.505 185 I N 3.051 123.659 120.570 0.062 0.000 2.337 185 I HA 0.161 4.331 4.170 -0.000 0.000 0.291 185 I C -2.276 173.872 176.117 0.052 0.000 1.046 185 I CA -1.805 59.536 61.300 0.068 0.000 1.324 185 I CB 1.030 39.087 38.000 0.095 0.000 1.409 185 I HN -0.431 nan 8.210 nan 0.000 0.494 186 P HA 0.195 nan 4.420 nan 0.000 0.268 186 P C -0.838 176.448 177.300 -0.023 0.000 1.205 186 P CA 0.072 63.198 63.100 0.043 0.000 0.771 186 P CB 0.610 32.338 31.700 0.047 0.000 0.858 187 L N 4.571 125.746 121.223 -0.080 0.000 2.341 187 L HA 0.583 4.923 4.340 -0.000 0.000 0.267 187 L C -2.288 174.273 176.870 -0.514 0.000 1.009 187 L CA -2.510 52.091 54.840 -0.397 0.000 0.819 187 L CB 2.529 44.167 42.059 -0.703 0.000 1.323 187 L HN 0.213 nan 8.230 nan 0.000 0.425 188 P HA 0.168 nan 4.420 nan 0.000 0.292 188 P C -1.659 175.166 177.300 -0.793 0.000 1.287 188 P CA -0.361 62.400 63.100 -0.566 0.000 0.800 188 P CB 0.656 32.063 31.700 -0.488 0.000 0.945 189 W N 3.611 124.763 121.300 -0.247 0.000 2.736 189 W HA 0.657 5.317 4.660 -0.000 0.000 0.355 189 W C -0.495 175.975 176.519 -0.081 0.000 1.102 189 W CA -0.670 56.558 57.345 -0.195 0.000 1.164 189 W CB 1.479 30.870 29.460 -0.115 0.000 1.422 189 W HN 0.158 nan 8.180 nan 0.000 0.572 190 L N 1.979 123.356 121.223 0.257 0.000 2.614 190 L HA 0.339 4.679 4.340 -0.000 0.000 0.264 190 L C -1.256 175.774 176.870 0.268 0.000 0.940 190 L CA -0.399 54.612 54.840 0.285 0.000 0.903 190 L CB 1.711 43.912 42.059 0.236 0.000 1.306 190 L HN 0.378 nan 8.230 nan 0.000 0.410 191 D N 4.128 124.677 120.400 0.249 0.000 2.453 191 D HA 0.340 4.980 4.640 -0.000 0.000 0.223 191 D C 1.059 177.433 176.300 0.122 0.000 1.183 191 D CA 0.706 54.780 54.000 0.124 0.000 0.933 191 D CB 1.771 42.642 40.800 0.118 0.000 1.038 191 D HN 0.825 nan 8.370 nan 0.000 0.513 192 A N 4.606 127.423 122.820 -0.004 0.000 1.870 192 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 192 A C 1.906 179.443 177.584 -0.079 0.000 1.224 192 A CA 1.610 53.563 52.037 -0.140 0.000 0.650 192 A CB -0.412 18.221 19.000 -0.612 0.000 0.836 192 A HN 0.673 nan 8.150 nan 0.000 0.454 193 E N -1.794 118.364 120.200 -0.070 0.000 2.033 193 E HA -0.261 4.089 4.350 -0.000 0.000 0.199 193 E C 2.193 178.809 176.600 0.026 0.000 1.011 193 E CA 1.354 57.740 56.400 -0.024 0.000 0.815 193 E CB -0.414 29.294 29.700 0.014 0.000 0.755 193 E HN 0.789 nan 8.360 nan 0.000 0.451 194 H N 0.525 119.600 119.070 0.007 0.000 2.357 194 H HA -0.091 4.465 4.556 -0.000 0.000 0.301 194 H C 1.002 176.362 175.328 0.053 0.000 1.082 194 H CA 1.553 57.628 56.048 0.046 0.000 1.342 194 H CB 0.392 30.211 29.762 0.094 0.000 1.389 194 H HN 0.155 nan 8.280 nan 0.000 0.511 195 D N -0.529 120.007 120.400 0.226 0.000 2.454 195 D HA 0.027 4.667 4.640 -0.000 0.000 0.214 195 D C 2.236 178.571 176.300 0.058 0.000 1.088 195 D CA 0.065 54.173 54.000 0.180 0.000 0.855 195 D CB 0.469 41.425 40.800 0.259 0.000 1.025 195 D HN 0.175 nan 8.370 nan 0.000 0.502 196 V N 1.423 121.346 119.914 0.014 0.000 2.358 196 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 196 V C 2.587 178.534 176.094 -0.245 0.000 1.047 196 V CA 2.203 64.454 62.300 -0.080 0.000 1.035 196 V CB -0.818 30.934 31.823 -0.118 0.000 0.658 196 V HN 0.229 nan 8.190 nan 0.000 0.452 197 G N 1.121 109.762 108.800 -0.265 0.000 2.433 197 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 197 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 197 G C 0.093 174.770 174.900 -0.372 0.000 1.186 197 G CA 1.182 46.099 45.100 -0.304 0.000 0.779 197 G HN 0.560 nan 8.290 nan 0.000 0.543 198 P HA -0.080 nan 4.420 nan 0.000 0.215 198 P C 2.164 179.142 177.300 -0.537 0.000 1.157 198 P CA 2.116 64.739 63.100 -0.794 0.000 0.863 198 P CB -0.254 30.369 31.700 -1.794 0.000 0.787 199 A N 0.459 123.048 122.820 -0.385 0.000 1.892 199 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 199 A C 2.521 179.981 177.584 -0.207 0.000 1.188 199 A CA 1.703 53.695 52.037 -0.075 0.000 0.631 199 A CB -1.729 17.368 19.000 0.161 0.000 0.822 199 A HN 0.116 nan 8.150 nan 0.000 0.447 200 L N -0.851 120.186 121.223 -0.309 0.000 2.079 200 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 200 L C 2.636 179.305 176.870 -0.335 0.000 1.081 200 L CA 1.079 55.655 54.840 -0.441 0.000 0.752 200 L CB -0.502 41.216 42.059 -0.569 0.000 0.896 200 L HN 0.411 nan 8.230 nan 0.000 0.433 201 L N -0.657 120.460 121.223 -0.177 0.000 2.046 201 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 201 L C 2.695 179.586 176.870 0.034 0.000 1.077 201 L CA 1.180 56.011 54.840 -0.015 0.000 0.747 201 L CB -0.306 41.721 42.059 -0.053 0.000 0.896 201 L HN 0.311 nan 8.230 nan 0.000 0.432 202 Q N 0.285 120.076 119.800 -0.016 0.000 2.170 202 Q HA -0.170 4.170 4.340 -0.000 0.000 0.203 202 Q C 1.931 177.984 176.000 0.088 0.000 0.976 202 Q CA 1.620 57.465 55.803 0.071 0.000 0.858 202 Q CB -0.159 28.638 28.738 0.099 0.000 0.907 202 Q HN 0.501 nan 8.270 nan 0.000 0.433 203 I N -0.855 119.660 120.570 -0.092 0.000 2.133 203 I HA -0.222 3.948 4.170 -0.000 0.000 0.238 203 I C 1.488 177.680 176.117 0.125 0.000 1.074 203 I CA 0.868 62.075 61.300 -0.154 0.000 1.342 203 I CB -0.315 37.365 38.000 -0.533 0.000 1.053 203 I HN 0.140 nan 8.210 nan 0.000 0.404 204 F N 1.280 121.238 119.950 0.013 0.000 2.161 204 F HA -0.219 4.308 4.527 -0.000 0.000 0.300 204 F C 2.514 178.420 175.800 0.178 0.000 1.089 204 F CA 1.401 59.447 58.000 0.076 0.000 1.282 204 F CB -0.733 38.227 39.000 -0.067 0.000 1.010 204 F HN -0.039 nan 8.300 nan 0.000 0.485 205 K N 0.148 120.747 120.400 0.332 0.000 2.057 205 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 205 K C 1.646 178.395 176.600 0.249 0.000 1.050 205 K CA 1.624 58.064 56.287 0.254 0.000 0.935 205 K CB -0.147 32.471 32.500 0.198 0.000 0.715 205 K HN 0.076 nan 8.250 nan 0.000 0.439 206 D N -0.226 120.358 120.400 0.307 0.000 2.178 206 D HA -0.012 4.628 4.640 -0.000 0.000 0.201 206 D C 0.860 177.300 176.300 0.234 0.000 0.980 206 D CA 1.272 55.446 54.000 0.291 0.000 0.842 206 D CB -0.125 40.980 40.800 0.508 0.000 0.948 206 D HN 0.455 nan 8.370 nan 0.000 0.472 207 G N 0.196 109.207 108.800 0.351 0.000 2.746 207 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.685 207 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.685 207 G C -1.924 172.976 174.900 -0.000 0.000 1.350 207 G CA -0.262 44.981 45.100 0.239 0.000 0.837 207 G HN -0.047 nan 8.290 nan 0.000 0.564 208 P HA -0.166 nan 4.420 nan 0.000 0.217 208 P C 1.862 179.051 177.300 -0.186 0.000 1.150 208 P CA 2.059 64.853 63.100 -0.510 0.000 0.832 208 P CB -0.106 31.369 31.700 -0.376 0.000 0.787 209 Q N 0.965 120.696 119.800 -0.116 0.000 2.197 209 Q HA -0.202 4.138 4.340 -0.000 0.000 0.207 209 Q C 2.003 177.917 176.000 -0.143 0.000 0.984 209 Q CA 1.691 57.439 55.803 -0.091 0.000 0.869 209 Q CB -0.802 27.896 28.738 -0.066 0.000 0.906 209 Q HN 0.343 nan 8.270 nan 0.000 0.426 210 K N -0.342 119.914 120.400 -0.240 0.000 2.214 210 K HA -0.009 4.311 4.320 -0.000 0.000 0.201 210 K C 1.073 177.244 176.600 -0.715 0.000 1.049 210 K CA 0.451 56.421 56.287 -0.528 0.000 0.978 210 K CB 0.137 32.175 32.500 -0.771 0.000 0.842 210 K HN 0.245 nan 8.250 nan 0.000 0.474 211 W N 1.437 122.653 121.300 -0.140 0.000 3.220 211 W HA 0.262 4.922 4.660 -0.000 0.000 0.328 211 W C 0.014 176.586 176.519 0.089 0.000 1.205 211 W CA -0.967 56.290 57.345 -0.147 0.000 1.773 211 W CB 0.043 29.493 29.460 -0.017 0.000 1.086 211 W HN 0.040 nan 8.180 nan 0.000 0.622 212 N N 0.483 119.299 118.700 0.193 0.000 2.412 212 N HA 0.216 4.956 4.740 -0.000 0.000 0.254 212 N C 1.348 177.040 175.510 0.304 0.000 1.232 212 N CA 2.066 55.218 53.050 0.171 0.000 0.880 212 N CB 0.525 39.044 38.487 0.053 0.000 1.076 212 N HN 0.217 nan 8.380 nan 0.000 0.458 213 G N 1.229 110.193 108.800 0.274 0.000 2.175 213 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.265 213 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.265 213 G C -0.171 174.917 174.900 0.314 0.000 0.979 213 G CA 0.234 45.507 45.100 0.289 0.000 0.663 213 G HN 0.753 nan 8.290 nan 0.000 0.533 214 H N -0.082 119.175 119.070 0.311 0.000 2.482 214 H HA 0.510 5.066 4.556 -0.000 0.000 0.344 214 H C 0.508 176.069 175.328 0.388 0.000 1.151 214 H CA -0.362 55.890 56.048 0.339 0.000 1.300 214 H CB 0.945 30.984 29.762 0.462 0.000 1.494 214 H HN 0.179 nan 8.280 nan 0.000 0.542 215 R N 2.062 122.824 120.500 0.437 0.000 2.514 215 R HA 0.491 4.831 4.340 -0.000 0.000 0.301 215 R C -0.626 175.919 176.300 0.410 0.000 0.962 215 R CA -0.586 55.783 56.100 0.449 0.000 0.882 215 R CB 1.360 31.789 30.300 0.215 0.000 1.143 215 R HN 0.466 nan 8.270 nan 0.000 0.452 216 I N 2.037 122.815 120.570 0.346 0.000 2.468 216 I HA 0.299 4.469 4.170 -0.000 0.000 0.285 216 I C -0.197 175.840 176.117 -0.134 0.000 1.039 216 I CA -0.859 60.501 61.300 0.099 0.000 1.074 216 I CB 2.118 40.037 38.000 -0.136 0.000 1.228 216 I HN 0.638 nan 8.210 nan 0.000 0.436 217 A N 7.311 129.820 122.820 -0.518 0.000 2.451 217 A HA 0.362 4.682 4.320 -0.000 0.000 0.266 217 A C 0.036 177.306 177.584 -0.524 0.000 1.119 217 A CA -0.026 51.433 52.037 -0.963 0.000 0.786 217 A CB 0.068 18.254 19.000 -1.357 0.000 1.061 217 A HN 0.797 nan 8.150 nan 0.000 0.503 218 L N 3.726 124.727 121.223 -0.369 0.000 2.536 218 L HA 0.231 4.571 4.340 -0.000 0.000 0.242 218 L C 0.480 177.144 176.870 -0.344 0.000 1.280 218 L CA 0.098 54.730 54.840 -0.346 0.000 1.221 218 L CB -0.064 41.906 42.059 -0.148 0.000 1.449 218 L HN 0.784 nan 8.230 nan 0.000 0.405 219 T N -1.055 113.192 114.554 -0.512 0.000 2.921 219 T HA 0.377 4.727 4.350 -0.000 0.000 0.297 219 T C 0.255 174.584 174.700 -0.618 0.000 1.013 219 T CA -0.329 61.545 62.100 -0.377 0.000 0.990 219 T CB 0.869 69.619 68.868 -0.197 0.000 1.023 219 T HN 0.196 nan 8.240 nan 0.000 0.447 220 F N 2.244 122.016 119.950 -0.296 0.000 2.717 220 F HA 0.355 4.882 4.527 -0.000 0.000 0.295 220 F C 1.195 176.531 175.800 -0.774 0.000 1.117 220 F CA -0.427 57.154 58.000 -0.699 0.000 1.361 220 F CB 0.608 39.028 39.000 -0.968 0.000 1.112 220 F HN 0.692 nan 8.300 nan 0.000 0.594 221 E N -0.374 119.708 120.200 -0.198 0.000 2.335 221 E HA 0.403 4.753 4.350 -0.000 0.000 0.280 221 E C -1.053 175.591 176.600 0.074 0.000 0.918 221 E CA -0.962 55.395 56.400 -0.072 0.000 0.765 221 E CB 1.748 31.485 29.700 0.061 0.000 1.218 221 E HN -0.031 nan 8.360 nan 0.000 0.425 222 T N 1.793 116.387 114.554 0.067 0.000 2.758 222 T HA 0.649 4.999 4.350 -0.000 0.000 0.285 222 T C -0.172 174.627 174.700 0.164 0.000 0.981 222 T CA -0.693 61.469 62.100 0.104 0.000 0.965 222 T CB 0.325 69.206 68.868 0.022 0.000 0.927 222 T HN 0.446 nan 8.240 nan 0.000 0.448 223 L N 2.661 124.065 121.223 0.302 0.000 2.388 223 L HA 0.657 4.997 4.340 -0.000 0.000 0.264 223 L C 0.536 177.567 176.870 0.269 0.000 0.998 223 L CA -1.263 53.715 54.840 0.230 0.000 0.817 223 L CB 2.492 44.615 42.059 0.106 0.000 1.338 223 L HN 0.882 nan 8.230 nan 0.000 0.414 224 S N 0.553 116.338 115.700 0.142 0.000 2.617 224 S HA 0.396 4.866 4.470 -0.000 0.000 0.269 224 S C -2.087 172.563 174.600 0.084 0.000 1.292 224 S CA -1.077 57.179 58.200 0.093 0.000 1.010 224 S CB 1.520 64.748 63.200 0.046 0.000 0.944 224 S HN 0.411 nan 8.310 nan 0.000 0.536 225 P HA -0.111 nan 4.420 nan 0.000 0.216 225 P C 1.570 178.779 177.300 -0.153 0.000 1.153 225 P CA 0.789 63.735 63.100 -0.256 0.000 0.858 225 P CB -0.117 30.764 31.700 -1.366 0.000 0.789 226 V N -0.211 119.632 119.914 -0.119 0.000 2.287 226 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 226 V C 2.450 178.573 176.094 0.049 0.000 1.053 226 V CA 1.960 64.280 62.300 0.034 0.000 1.027 226 V CB -1.377 30.481 31.823 0.059 0.000 0.646 226 V HN 0.193 nan 8.190 nan 0.000 0.447 227 Q N -0.704 119.118 119.800 0.038 0.000 2.170 227 Q HA -0.158 4.182 4.340 -0.000 0.000 0.203 227 Q C 2.281 178.284 176.000 0.004 0.000 0.976 227 Q CA 1.571 57.391 55.803 0.029 0.000 0.858 227 Q CB -0.304 28.457 28.738 0.038 0.000 0.907 227 Q HN 0.558 nan 8.270 nan 0.000 0.433 228 V N 0.007 119.924 119.914 0.005 0.000 2.358 228 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 228 V C 2.261 178.327 176.094 -0.046 0.000 1.047 228 V CA 1.474 63.721 62.300 -0.088 0.000 1.035 228 V CB -0.437 31.338 31.823 -0.081 0.000 0.658 228 V HN 0.514 nan 8.190 nan 0.000 0.452 229 C N 0.165 119.480 119.300 0.025 0.000 2.440 229 C HA -0.031 4.429 4.460 -0.000 0.000 0.278 229 C C 3.069 178.079 174.990 0.034 0.000 1.295 229 C CA 0.601 59.628 59.018 0.015 0.000 1.738 229 C CB -1.321 26.499 27.740 0.132 0.000 1.987 229 C HN 0.630 nan 8.230 nan 0.000 0.492 230 A N 0.831 123.671 122.820 0.034 0.000 1.877 230 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 230 A C 2.405 179.988 177.584 -0.002 0.000 1.186 230 A CA 2.156 54.206 52.037 0.022 0.000 0.620 230 A CB -1.049 17.963 19.000 0.020 0.000 0.822 230 A HN 0.560 nan 8.150 nan 0.000 0.443 231 A N -1.302 121.503 122.820 -0.024 0.000 1.883 231 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 231 A C 2.002 179.509 177.584 -0.128 0.000 1.186 231 A CA 1.707 53.696 52.037 -0.081 0.000 0.624 231 A CB -0.812 18.120 19.000 -0.114 0.000 0.822 231 A HN 0.477 nan 8.150 nan 0.000 0.444 232 F N 0.076 119.856 119.950 -0.283 0.000 2.171 232 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 232 F C 2.945 178.595 175.800 -0.250 0.000 1.090 232 F CA 1.553 59.329 58.000 -0.372 0.000 1.293 232 F CB -0.344 38.322 39.000 -0.557 0.000 1.013 232 F HN 0.263 nan 8.300 nan 0.000 0.486 233 S N 0.540 116.254 115.700 0.023 0.000 2.354 233 S HA -0.246 4.224 4.470 -0.000 0.000 0.219 233 S C 2.212 176.809 174.600 -0.005 0.000 1.035 233 S CA 1.740 59.952 58.200 0.019 0.000 1.037 233 S CB -0.357 62.861 63.200 0.031 0.000 0.956 233 S HN 0.489 nan 8.310 nan 0.000 0.428 234 R N 0.693 121.178 120.500 -0.026 0.000 2.328 234 R HA 0.212 4.552 4.340 -0.000 0.000 0.207 234 R C 1.723 177.988 176.300 -0.059 0.000 1.056 234 R CA 1.048 57.128 56.100 -0.032 0.000 1.016 234 R CB -0.342 29.938 30.300 -0.034 0.000 0.872 234 R HN 0.360 nan 8.270 nan 0.000 0.471 235 A N 0.735 123.494 122.820 -0.101 0.000 2.220 235 A HA 0.274 4.594 4.320 -0.000 0.000 0.211 235 A C 1.559 179.092 177.584 -0.084 0.000 1.176 235 A CA 0.051 52.004 52.037 -0.141 0.000 0.834 235 A CB 0.306 19.139 19.000 -0.279 0.000 0.868 235 A HN 0.320 nan 8.150 nan 0.000 0.488 236 L N -1.736 119.471 121.223 -0.027 0.000 3.217 236 L HA 0.287 4.627 4.340 -0.000 0.000 0.288 236 L C 0.539 177.472 176.870 0.105 0.000 1.202 236 L CA 0.060 54.943 54.840 0.072 0.000 1.027 236 L CB -0.068 42.049 42.059 0.097 0.000 1.427 236 L HN 0.563 nan 8.230 nan 0.000 0.600 237 N N 2.035 120.771 118.700 0.060 0.000 2.714 237 N HA -0.185 4.555 4.740 -0.000 0.000 0.253 237 N C -0.587 174.980 175.510 0.095 0.000 1.024 237 N CA 0.234 53.322 53.050 0.064 0.000 0.726 237 N CB -0.049 38.474 38.487 0.059 0.000 0.908 237 N HN 0.369 nan 8.380 nan 0.000 0.542 238 R N 0.528 121.093 120.500 0.109 0.000 2.707 238 R HA 0.302 4.642 4.340 -0.000 0.000 0.272 238 R C -0.590 175.784 176.300 0.124 0.000 1.011 238 R CA -0.852 55.333 56.100 0.142 0.000 0.893 238 R CB 1.284 31.742 30.300 0.263 0.000 1.233 238 R HN 0.200 nan 8.270 nan 0.000 0.464 239 R N 1.488 122.050 120.500 0.104 0.000 2.401 239 R HA 0.242 4.582 4.340 -0.000 0.000 0.299 239 R C -0.892 175.481 176.300 0.123 0.000 1.064 239 R CA 0.043 56.195 56.100 0.087 0.000 1.000 239 R CB 0.528 30.862 30.300 0.057 0.000 0.973 239 R HN 0.275 nan 8.270 nan 0.000 0.438 240 V N 4.364 124.341 119.914 0.105 0.000 2.483 240 V HA 0.344 4.464 4.120 -0.000 0.000 0.297 240 V C -0.427 175.732 176.094 0.108 0.000 1.027 240 V CA -0.678 61.686 62.300 0.107 0.000 0.855 240 V CB 2.046 33.892 31.823 0.039 0.000 0.995 240 V HN 0.851 nan 8.190 nan 0.000 0.424 241 T N 3.934 118.567 114.554 0.132 0.000 2.887 241 T HA 0.560 4.910 4.350 -0.000 0.000 0.288 241 T C -1.318 173.516 174.700 0.223 0.000 1.021 241 T CA -0.469 61.721 62.100 0.150 0.000 1.000 241 T CB 1.789 70.720 68.868 0.105 0.000 1.034 241 T HN 0.504 nan 8.240 nan 0.000 0.467 242 Y N 2.031 122.386 120.300 0.092 0.000 2.341 242 Y HA 0.615 5.165 4.550 -0.000 0.000 0.337 242 Y C -1.110 174.800 175.900 0.017 0.000 1.014 242 Y CA -0.962 57.179 58.100 0.069 0.000 1.111 242 Y CB 0.977 39.459 38.460 0.037 0.000 1.194 242 Y HN 0.401 nan 8.280 nan 0.000 0.462 243 V N 6.919 126.371 119.914 -0.770 0.000 2.443 243 V HA 0.233 4.353 4.120 -0.000 0.000 0.293 243 V C -0.514 175.030 176.094 -0.917 0.000 1.021 243 V CA -0.990 60.925 62.300 -0.642 0.000 0.848 243 V CB 1.466 33.002 31.823 -0.478 0.000 0.998 243 V HN 0.768 nan 8.190 nan 0.000 0.424 244 Q N 4.080 123.514 119.800 -0.611 0.000 2.297 244 Q HA 0.511 4.851 4.340 -0.000 0.000 0.267 244 Q C -0.720 175.092 176.000 -0.314 0.000 1.006 244 Q CA -0.232 55.340 55.803 -0.384 0.000 0.896 244 Q CB 1.513 30.191 28.738 -0.100 0.000 1.186 244 Q HN 0.778 nan 8.270 nan 0.000 0.392 245 V N 2.077 121.816 119.914 -0.291 0.000 2.735 245 V HA 0.429 4.549 4.120 -0.000 0.000 0.310 245 V C -2.425 173.561 176.094 -0.181 0.000 1.061 245 V CA -2.051 60.107 62.300 -0.236 0.000 0.913 245 V CB 1.455 33.128 31.823 -0.250 0.000 1.005 245 V HN 0.683 nan 8.190 nan 0.000 0.428 246 P HA -0.087 nan 4.420 nan 0.000 0.215 246 P C 0.032 177.252 177.300 -0.133 0.000 1.157 246 P CA 1.608 64.632 63.100 -0.126 0.000 0.874 246 P CB 0.139 31.776 31.700 -0.105 0.000 0.790 247 K N -0.895 119.428 120.400 -0.128 0.000 2.267 247 K HA 0.369 4.689 4.320 -0.000 0.000 0.246 247 K C -0.625 175.894 176.600 -0.136 0.000 0.954 247 K CA -1.114 55.097 56.287 -0.126 0.000 0.824 247 K CB 1.567 34.008 32.500 -0.098 0.000 1.167 247 K HN -0.287 nan 8.250 nan 0.000 0.431 248 V N 2.377 122.201 119.914 -0.150 0.000 2.529 248 V HA -0.037 4.083 4.120 -0.000 0.000 0.292 248 V C 0.515 176.557 176.094 -0.087 0.000 1.028 248 V CA 0.047 62.260 62.300 -0.146 0.000 1.074 248 V CB -0.213 31.500 31.823 -0.183 0.000 0.958 248 V HN 0.554 nan 8.190 nan 0.000 0.481 249 E N 5.521 125.697 120.200 -0.041 0.000 2.104 249 E HA 0.247 4.597 4.350 -0.000 0.000 0.278 249 E C -0.526 176.084 176.600 0.017 0.000 1.127 249 E CA -0.027 56.374 56.400 0.001 0.000 0.897 249 E CB 0.556 30.287 29.700 0.051 0.000 1.043 249 E HN 0.559 nan 8.360 nan 0.000 0.410 250 I N 4.246 124.818 120.570 0.003 0.000 2.276 250 I HA 0.051 4.221 4.170 -0.000 0.000 0.290 250 I C 0.764 176.910 176.117 0.048 0.000 1.109 250 I CA -0.123 61.190 61.300 0.021 0.000 1.229 250 I CB 0.225 38.218 38.000 -0.010 0.000 1.452 250 I HN 0.308 nan 8.210 nan 0.000 0.497 251 K N 4.326 124.774 120.400 0.079 0.000 2.446 251 K HA 0.319 4.639 4.320 -0.000 0.000 0.203 251 K C -0.147 176.512 176.600 0.098 0.000 1.027 251 K CA 0.084 56.419 56.287 0.080 0.000 1.166 251 K CB 0.777 33.327 32.500 0.083 0.000 0.869 251 K HN 0.415 nan 8.250 nan 0.000 0.504 252 V N 0.168 120.150 119.914 0.113 0.000 3.216 252 V HA 0.233 4.353 4.120 -0.000 0.000 0.302 252 V C -1.777 174.382 176.094 0.109 0.000 1.286 252 V CA -1.205 61.172 62.300 0.129 0.000 1.048 252 V CB 2.312 34.257 31.823 0.203 0.000 1.081 252 V HN 0.084 nan 8.190 nan 0.000 0.442 253 N N 3.719 122.478 118.700 0.099 0.000 2.497 253 N HA 0.557 5.297 4.740 -0.000 0.000 0.271 253 N C -0.453 175.114 175.510 0.095 0.000 1.142 253 N CA 0.146 53.244 53.050 0.080 0.000 0.965 253 N CB 0.622 39.148 38.487 0.064 0.000 1.077 253 N HN 0.725 nan 8.380 nan 0.000 0.462 254 I N -1.322 119.305 120.570 0.094 0.000 2.828 254 I HA 0.661 4.831 4.170 -0.000 0.000 0.302 254 I C -2.481 173.699 176.117 0.105 0.000 1.101 254 I CA -2.530 58.850 61.300 0.133 0.000 1.031 254 I CB 1.754 39.880 38.000 0.212 0.000 1.231 254 I HN 0.152 nan 8.210 nan 0.000 0.427 255 P HA 0.032 nan 4.420 nan 0.000 0.268 255 P C 0.810 178.160 177.300 0.084 0.000 1.205 255 P CA -0.317 62.832 63.100 0.081 0.000 0.771 255 P CB 1.137 32.879 31.700 0.070 0.000 0.858 256 V N 3.273 123.216 119.914 0.049 0.000 2.453 256 V HA -0.207 3.913 4.120 -0.000 0.000 0.252 256 V C 1.979 178.095 176.094 0.037 0.000 1.068 256 V CA 2.835 65.155 62.300 0.032 0.000 1.070 256 V CB -1.255 30.580 31.823 0.019 0.000 0.664 256 V HN 0.817 nan 8.190 nan 0.000 0.461 257 G N -1.707 107.127 108.800 0.058 0.000 2.418 257 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 257 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 257 G C 1.525 176.492 174.900 0.113 0.000 1.158 257 G CA 1.086 46.226 45.100 0.066 0.000 0.771 257 G HN 0.620 nan 8.290 nan 0.000 0.545 258 Y N 1.286 121.574 120.300 -0.020 0.000 2.314 258 Y HA 0.073 4.623 4.550 -0.000 0.000 0.293 258 Y C 2.750 178.629 175.900 -0.036 0.000 1.129 258 Y CA 1.114 59.199 58.100 -0.026 0.000 1.201 258 Y CB -0.324 38.128 38.460 -0.013 0.000 0.999 258 Y HN 0.176 nan 8.280 nan 0.000 0.541 259 R N 0.457 120.913 120.500 -0.072 0.000 2.081 259 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 259 R C 1.957 178.164 176.300 -0.155 0.000 1.131 259 R CA 1.947 57.948 56.100 -0.165 0.000 0.960 259 R CB -0.172 30.085 30.300 -0.072 0.000 0.856 259 R HN 0.429 nan 8.270 nan 0.000 0.436 260 E N -0.216 119.931 120.200 -0.089 0.000 2.204 260 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 260 E C 1.923 178.451 176.600 -0.120 0.000 0.989 260 E CA 0.997 57.347 56.400 -0.083 0.000 0.824 260 E CB 0.058 29.733 29.700 -0.042 0.000 0.756 260 E HN 0.288 nan 8.360 nan 0.000 0.477 261 Q N 1.089 120.809 119.800 -0.133 0.000 2.079 261 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 261 Q C 1.925 177.765 176.000 -0.267 0.000 0.974 261 Q CA 1.282 56.975 55.803 -0.184 0.000 0.840 261 Q CB -0.097 28.600 28.738 -0.069 0.000 0.898 261 Q HN 0.282 nan 8.270 nan 0.000 0.430 262 L N -0.145 120.881 121.223 -0.330 0.000 2.109 262 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 262 L C 2.358 179.090 176.870 -0.231 0.000 1.086 262 L CA 1.368 56.010 54.840 -0.331 0.000 0.760 262 L CB -0.382 41.423 42.059 -0.424 0.000 0.910 262 L HN 0.288 nan 8.230 nan 0.000 0.437 263 E N 0.219 120.306 120.200 -0.189 0.000 2.110 263 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 263 E C 2.267 178.794 176.600 -0.122 0.000 0.988 263 E CA 1.259 57.577 56.400 -0.137 0.000 0.804 263 E CB -0.069 29.569 29.700 -0.104 0.000 0.745 263 E HN 0.476 nan 8.360 nan 0.000 0.458 264 A N 0.561 123.301 122.820 -0.135 0.000 1.929 264 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 264 A C 2.107 179.612 177.584 -0.132 0.000 1.176 264 A CA 0.801 52.764 52.037 -0.123 0.000 0.628 264 A CB -0.431 18.483 19.000 -0.142 0.000 0.816 264 A HN 0.178 nan 8.150 nan 0.000 0.444 265 I N 0.605 121.085 120.570 -0.149 0.000 2.163 265 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 265 I C 2.640 178.750 176.117 -0.013 0.000 1.085 265 I CA 1.910 63.196 61.300 -0.024 0.000 1.347 265 I CB -0.446 37.476 38.000 -0.131 0.000 1.044 265 I HN 0.624 nan 8.210 nan 0.000 0.408 266 E N 0.535 120.658 120.200 -0.128 0.000 2.204 266 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 266 E C 2.111 178.652 176.600 -0.097 0.000 0.990 266 E CA 1.246 57.559 56.400 -0.144 0.000 0.821 266 E CB -0.373 29.233 29.700 -0.158 0.000 0.750 266 E HN 0.336 nan 8.360 nan 0.000 0.477 267 V N 1.298 121.170 119.914 -0.071 0.000 2.407 267 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 267 V C 2.392 178.495 176.094 0.016 0.000 1.041 267 V CA 1.129 63.420 62.300 -0.015 0.000 1.040 267 V CB 0.096 31.936 31.823 0.028 0.000 0.671 267 V HN 0.170 nan 8.190 nan 0.000 0.455 268 V N -0.605 119.229 119.914 -0.133 0.000 2.323 268 V HA -0.163 3.957 4.120 -0.000 0.000 0.244 268 V C 2.050 177.791 176.094 -0.589 0.000 1.041 268 V CA 2.195 64.228 62.300 -0.445 0.000 1.025 268 V CB -0.590 30.748 31.823 -0.809 0.000 0.656 268 V HN 0.498 nan 8.190 nan 0.000 0.451 269 F N 0.311 120.159 119.950 -0.169 0.000 2.582 269 F HA 0.313 4.840 4.527 -0.000 0.000 0.290 269 F C 2.243 177.967 175.800 -0.126 0.000 1.115 269 F CA 0.778 58.717 58.000 -0.101 0.000 1.445 269 F CB -0.858 38.128 39.000 -0.023 0.000 1.126 269 F HN 0.138 nan 8.300 nan 0.000 0.574 270 G N 0.088 108.875 108.800 -0.022 0.000 2.425 270 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.213 270 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.213 270 G C 1.480 176.327 174.900 -0.089 0.000 1.201 270 G CA 0.555 45.606 45.100 -0.081 0.000 0.799 270 G HN 0.291 nan 8.290 nan 0.000 0.534 271 E N -0.336 119.782 120.200 -0.136 0.000 2.033 271 E HA -0.011 4.339 4.350 -0.000 0.000 0.189 271 E C 2.325 178.755 176.600 -0.284 0.000 0.979 271 E CA 0.666 56.921 56.400 -0.241 0.000 0.802 271 E CB -0.111 29.369 29.700 -0.367 0.000 0.763 271 E HN 0.421 nan 8.360 nan 0.000 0.449 272 H N 0.468 119.498 119.070 -0.067 0.000 2.512 272 H HA 0.143 4.699 4.556 -0.000 0.000 0.279 272 H C 0.264 175.531 175.328 -0.103 0.000 0.999 272 H CA 0.649 56.665 56.048 -0.053 0.000 1.283 272 H CB 0.315 30.026 29.762 -0.085 0.000 1.421 272 H HN 0.056 nan 8.280 nan 0.000 0.554 273 K N -0.014 120.357 120.400 -0.047 0.000 3.125 273 K HA -0.124 4.196 4.320 -0.000 0.000 0.268 273 K C -0.038 176.489 176.600 -0.122 0.000 1.078 273 K CA 0.202 56.478 56.287 -0.019 0.000 0.775 273 K CB -1.361 31.166 32.500 0.044 0.000 1.253 273 K HN 0.302 nan 8.250 nan 0.000 0.486 274 A N 1.468 124.020 122.820 -0.447 0.000 2.322 274 A HA 0.503 4.823 4.320 -0.000 0.000 0.269 274 A C -1.667 175.707 177.584 -0.349 0.000 1.094 274 A CA -1.091 50.504 52.037 -0.737 0.000 0.807 274 A CB 0.171 18.020 19.000 -1.919 0.000 1.047 274 A HN 0.090 nan 8.150 nan 0.000 0.487 275 P HA 0.003 nan 4.420 nan 0.000 0.272 275 P C -0.094 177.338 177.300 0.220 0.000 1.230 275 P CA 0.131 63.274 63.100 0.071 0.000 0.788 275 P CB 0.451 32.201 31.700 0.083 0.000 0.949 276 Y N 0.826 121.212 120.300 0.143 0.000 2.263 276 Y HA 0.020 4.570 4.550 -0.000 0.000 0.292 276 Y C 0.645 176.492 175.900 -0.088 0.000 1.130 276 Y CA 1.364 59.525 58.100 0.101 0.000 1.179 276 Y CB 0.074 38.299 38.460 -0.392 0.000 0.998 276 Y HN 0.072 nan 8.280 nan 0.000 0.532 277 F N 2.281 122.342 119.950 0.186 0.000 2.449 277 F HA 0.364 4.891 4.527 -0.000 0.000 0.344 277 F C -1.955 173.814 175.800 -0.051 0.000 1.180 277 F CA -3.777 54.251 58.000 0.047 0.000 1.209 277 F CB 0.575 39.611 39.000 0.060 0.000 1.440 277 F HN -0.037 nan 8.300 nan 0.000 0.526 278 P HA -0.018 nan 4.420 nan 0.000 0.269 278 P C -0.146 176.841 177.300 -0.522 0.000 1.376 278 P CA 0.435 63.425 63.100 -0.184 0.000 0.775 278 P CB 0.120 31.756 31.700 -0.107 0.000 1.345 279 L N 2.093 123.038 121.223 -0.464 0.000 2.357 279 L HA 0.298 4.638 4.340 -0.000 0.000 0.273 279 L C -0.691 175.951 176.870 -0.379 0.000 1.080 279 L CA -2.176 52.289 54.840 -0.624 0.000 0.803 279 L CB 0.348 41.992 42.059 -0.691 0.000 1.174 279 L HN -0.210 nan 8.230 nan 0.000 0.443 280 P HA -0.239 nan 4.420 nan 0.000 0.216 280 P C 0.760 177.927 177.300 -0.223 0.000 1.153 280 P CA 1.531 64.513 63.100 -0.196 0.000 0.858 280 P CB 0.126 31.738 31.700 -0.147 0.000 0.789 281 E N -0.682 119.278 120.200 -0.399 0.000 2.409 281 E HA -0.119 4.231 4.350 -0.000 0.000 0.198 281 E C 0.911 177.344 176.600 -0.279 0.000 1.024 281 E CA 0.889 57.045 56.400 -0.406 0.000 0.861 281 E CB -0.738 28.615 29.700 -0.579 0.000 0.788 281 E HN 0.285 nan 8.360 nan 0.000 0.521 282 F N 0.850 120.713 119.950 -0.145 0.000 2.661 282 F HA 0.367 4.894 4.527 -0.000 0.000 0.306 282 F C 0.688 176.468 175.800 -0.033 0.000 1.094 282 F CA -0.750 57.186 58.000 -0.106 0.000 1.254 282 F CB 0.360 39.268 39.000 -0.153 0.000 1.040 282 F HN -0.201 nan 8.300 nan 0.000 0.562 317 V N 1.351 121.276 119.914 0.018 0.000 2.660 317 V HA -0.195 3.925 4.120 -0.000 0.000 0.257 317 V C 1.658 177.686 176.094 -0.110 0.000 1.088 317 V CA 2.920 65.211 62.300 -0.015 0.000 1.106 317 V CB -0.424 31.389 31.823 -0.017 0.000 0.686 317 V HN 0.906 nan 8.190 nan 0.000 0.481 318 T N -4.228 110.258 114.554 -0.114 0.000 3.129 318 T HA -0.002 4.348 4.350 -0.000 0.000 0.251 318 T C 1.246 175.862 174.700 -0.140 0.000 1.117 318 T CA 0.623 62.606 62.100 -0.195 0.000 1.034 318 T CB -0.299 68.443 68.868 -0.209 0.000 0.968 318 T HN 0.498 nan 8.240 nan 0.000 0.526 319 D N 2.262 122.629 120.400 -0.055 0.000 2.097 319 D HA -0.062 4.578 4.640 -0.000 0.000 0.197 319 D C 2.125 178.438 176.300 0.021 0.000 0.984 319 D CA 1.138 55.139 54.000 0.002 0.000 0.826 319 D CB -0.094 40.730 40.800 0.040 0.000 0.973 319 D HN 0.599 nan 8.370 nan 0.000 0.460 320 E N 0.671 120.879 120.200 0.013 0.000 2.072 320 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 320 E C 2.097 178.675 176.600 -0.036 0.000 0.985 320 E CA 0.860 57.288 56.400 0.047 0.000 0.801 320 E CB -0.009 29.729 29.700 0.064 0.000 0.750 320 E HN 0.168 nan 8.360 nan 0.000 0.452 321 A N 1.634 124.344 122.820 -0.183 0.000 1.877 321 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 321 A C 2.092 179.733 177.584 0.094 0.000 1.186 321 A CA 1.235 53.102 52.037 -0.284 0.000 0.620 321 A CB -0.388 18.060 19.000 -0.921 0.000 0.822 321 A HN 0.066 nan 8.150 nan 0.000 0.443 322 R N -0.578 119.955 120.500 0.055 0.000 2.096 322 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 322 R C 2.350 178.791 176.300 0.234 0.000 1.127 322 R CA 1.658 57.882 56.100 0.207 0.000 0.968 322 R CB -0.250 30.110 30.300 0.101 0.000 0.861 322 R HN 0.586 nan 8.270 nan 0.000 0.440 323 K N 0.921 121.426 120.400 0.176 0.000 2.148 323 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 323 K C 1.962 178.702 176.600 0.233 0.000 1.050 323 K CA 0.902 57.301 56.287 0.187 0.000 0.942 323 K CB 0.058 32.663 32.500 0.175 0.000 0.724 323 K HN 0.130 nan 8.250 nan 0.000 0.446 324 L N -0.506 120.864 121.223 0.245 0.000 2.156 324 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 324 L C 0.812 177.931 176.870 0.415 0.000 1.095 324 L CA 0.418 55.417 54.840 0.264 0.000 0.770 324 L CB 0.066 42.195 42.059 0.117 0.000 0.914 324 L HN 0.368 nan 8.230 nan 0.000 0.439 325 W N -0.716 120.726 121.300 0.237 0.000 3.268 325 W HA 0.142 4.802 4.660 -0.000 0.000 0.330 325 W C 0.028 176.732 176.519 0.308 0.000 1.074 325 W CA -0.462 57.011 57.345 0.214 0.000 1.263 325 W CB 1.250 30.815 29.460 0.176 0.000 1.250 325 W HN -0.117 nan 8.180 nan 0.000 0.425 326 S N 2.003 117.548 115.700 -0.258 0.000 2.556 326 S HA 0.153 4.623 4.470 -0.000 0.000 0.216 326 S C 1.096 175.200 174.600 -0.825 0.000 0.970 326 S CA 0.640 58.688 58.200 -0.253 0.000 0.912 326 S CB 0.705 63.851 63.200 -0.089 0.000 0.790 326 S HN 0.614 nan 8.310 nan 0.000 0.504 327 G N 2.674 110.390 108.800 -1.807 0.000 3.591 327 G HA2 0.276 4.236 3.960 -0.000 0.000 0.282 327 G HA3 0.276 4.236 3.960 -0.000 0.000 0.282 327 G C 0.363 174.724 174.900 -0.900 0.000 1.238 327 G CA -1.000 43.243 45.100 -1.429 0.000 0.993 327 G HN 0.590 nan 8.290 nan 0.000 0.542 328 W N -0.225 120.539 121.300 -0.893 0.000 2.126 328 W HA 0.491 5.151 4.660 -0.000 0.000 0.346 328 W C -0.053 176.294 176.519 -0.286 0.000 1.279 328 W CA -1.491 55.584 57.345 -0.450 0.000 1.259 328 W CB 0.441 29.347 29.460 -0.923 0.000 1.133 328 W HN 0.031 nan 8.180 nan 0.000 0.592 329 R N 2.916 123.338 120.500 -0.130 0.000 2.229 329 R HA 0.073 4.413 4.340 -0.000 0.000 0.332 329 R C 0.212 176.534 176.300 0.037 0.000 0.989 329 R CA -0.428 55.462 56.100 -0.351 0.000 0.842 329 R CB 0.432 30.284 30.300 -0.746 0.000 1.119 329 R HN 0.530 nan 8.270 nan 0.000 0.456 330 D N 4.176 124.589 120.400 0.021 0.000 2.358 330 D HA -0.060 4.580 4.640 -0.000 0.000 0.244 330 D C 0.969 177.298 176.300 0.049 0.000 1.163 330 D CA -0.483 53.630 54.000 0.189 0.000 0.945 330 D CB 0.858 41.767 40.800 0.181 0.000 1.152 330 D HN 0.490 nan 8.370 nan 0.000 0.451 331 M N 0.477 120.089 119.600 0.021 0.000 2.108 331 M HA -0.226 4.254 4.480 -0.000 0.000 0.257 331 M C 1.944 178.146 176.300 -0.162 0.000 1.071 331 M CA 1.903 57.160 55.300 -0.071 0.000 1.093 331 M CB -0.621 31.856 32.600 -0.204 0.000 1.345 331 M HN 0.694 nan 8.290 nan 0.000 0.403 332 E N -0.664 119.439 120.200 -0.162 0.000 2.077 332 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 332 E C 1.996 178.458 176.600 -0.230 0.000 0.989 332 E CA 1.598 57.867 56.400 -0.219 0.000 0.800 332 E CB -0.252 29.359 29.700 -0.148 0.000 0.746 332 E HN 0.738 nan 8.360 nan 0.000 0.452 333 E N -0.679 119.419 120.200 -0.170 0.000 2.072 333 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 333 E C 1.970 178.469 176.600 -0.169 0.000 0.985 333 E CA 0.965 57.264 56.400 -0.168 0.000 0.801 333 E CB -0.211 29.385 29.700 -0.173 0.000 0.750 333 E HN 0.373 nan 8.360 nan 0.000 0.452 334 Y N 0.765 120.936 120.300 -0.216 0.000 2.145 334 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 334 Y C 1.958 177.724 175.900 -0.224 0.000 1.145 334 Y CA 1.777 59.773 58.100 -0.173 0.000 1.148 334 Y CB -0.608 37.773 38.460 -0.130 0.000 0.981 334 Y HN 0.063 nan 8.280 nan 0.000 0.507 335 A N 0.442 122.778 122.820 -0.807 0.000 1.969 335 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 335 A C 2.385 179.611 177.584 -0.597 0.000 1.169 335 A CA 1.631 52.974 52.037 -1.157 0.000 0.635 335 A CB -0.661 17.193 19.000 -1.910 0.000 0.810 335 A HN 0.549 nan 8.150 nan 0.000 0.445 336 R N -1.138 119.113 120.500 -0.414 0.000 2.223 336 R HA 0.044 4.384 4.340 -0.000 0.000 0.198 336 R C 0.944 177.139 176.300 -0.174 0.000 0.984 336 R CA 0.869 56.830 56.100 -0.231 0.000 1.018 336 R CB 0.176 30.363 30.300 -0.190 0.000 0.945 336 R HN 0.392 nan 8.270 nan 0.000 0.479 337 E N -0.759 119.320 120.200 -0.201 0.000 2.485 337 E HA 0.059 4.409 4.350 -0.000 0.000 0.213 337 E C 1.276 177.796 176.600 -0.134 0.000 0.923 337 E CA 0.401 56.717 56.400 -0.139 0.000 1.054 337 E CB 1.344 30.980 29.700 -0.107 0.000 1.077 337 E HN 0.130 nan 8.360 nan 0.000 0.509 338 V N 0.170 119.954 119.914 -0.216 0.000 2.996 338 V HA 0.007 4.127 4.120 -0.000 0.000 0.235 338 V C 1.843 177.809 176.094 -0.214 0.000 1.205 338 V CA 0.206 62.409 62.300 -0.161 0.000 1.225 338 V CB -0.401 31.416 31.823 -0.009 0.000 0.995 338 V HN 0.047 nan 8.190 nan 0.000 0.484 339 F N 3.006 122.555 119.950 -0.668 0.000 2.063 339 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 339 F C -0.308 175.441 175.800 -0.086 0.000 1.109 339 F CA 2.508 60.259 58.000 -0.416 0.000 1.212 339 F CB -1.561 37.109 39.000 -0.551 0.000 0.973 339 F HN 0.206 nan 8.300 nan 0.000 0.480 340 P HA -0.192 nan 4.420 nan 0.000 0.218 340 P C 1.924 179.036 177.300 -0.313 0.000 1.148 340 P CA 1.586 64.522 63.100 -0.274 0.000 0.822 340 P CB -0.091 31.496 31.700 -0.187 0.000 0.784 341 I N -0.349 120.097 120.570 -0.207 0.000 2.235 341 I HA -0.127 4.043 4.170 -0.000 0.000 0.241 341 I C 2.091 178.131 176.117 -0.127 0.000 1.085 341 I CA 1.436 62.645 61.300 -0.152 0.000 1.378 341 I CB -1.729 36.217 38.000 -0.091 0.000 1.076 341 I HN 0.092 nan 8.210 nan 0.000 0.415 342 E N 0.729 120.873 120.200 -0.094 0.000 2.118 342 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 342 E C 2.037 178.589 176.600 -0.080 0.000 0.992 342 E CA 1.016 57.399 56.400 -0.029 0.000 0.804 342 E CB -0.027 29.721 29.700 0.079 0.000 0.741 342 E HN 0.445 nan 8.360 nan 0.000 0.458 343 E N 0.886 120.961 120.200 -0.207 0.000 2.031 343 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 343 E C 2.040 178.552 176.600 -0.147 0.000 0.994 343 E CA 0.793 57.086 56.400 -0.178 0.000 0.800 343 E CB -0.218 29.341 29.700 -0.235 0.000 0.752 343 E HN 0.312 nan 8.360 nan 0.000 0.447 344 E N 0.535 120.601 120.200 -0.223 0.000 2.049 344 E HA -0.196 4.154 4.350 -0.000 0.000 0.198 344 E C 1.947 178.486 176.600 -0.102 0.000 1.007 344 E CA 1.210 57.496 56.400 -0.191 0.000 0.809 344 E CB -0.068 29.507 29.700 -0.209 0.000 0.749 344 E HN 0.155 nan 8.360 nan 0.000 0.450 345 A N 1.073 123.847 122.820 -0.076 0.000 2.076 345 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 345 A C 1.698 179.276 177.584 -0.011 0.000 1.160 345 A CA 1.307 53.323 52.037 -0.035 0.000 0.653 345 A CB -0.320 18.669 19.000 -0.017 0.000 0.801 345 A HN 0.229 nan 8.150 nan 0.000 0.455 346 N N -1.463 117.231 118.700 -0.010 0.000 2.336 346 N HA 0.214 4.954 4.740 -0.000 0.000 0.189 346 N C 1.192 176.707 175.510 0.008 0.000 1.113 346 N CA 1.143 54.203 53.050 0.016 0.000 0.858 346 N CB 0.883 39.389 38.487 0.032 0.000 0.970 346 N HN 0.597 nan 8.380 nan 0.000 0.471 347 G N 0.452 109.244 108.800 -0.014 0.000 2.981 347 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.198 347 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.198 347 G C -0.260 174.625 174.900 -0.025 0.000 1.806 347 G CA -0.389 44.705 45.100 -0.011 0.000 1.374 347 G HN 0.170 nan 8.290 nan 0.000 0.555 348 L N 2.442 123.671 121.223 0.010 0.000 2.715 348 L HA 0.201 4.541 4.340 -0.000 0.000 0.317 348 L C 1.237 178.034 176.870 -0.122 0.000 1.263 348 L CA 2.091 56.953 54.840 0.036 0.000 0.860 348 L CB 0.246 42.437 42.059 0.219 0.000 1.103 348 L HN 0.794 nan 8.230 nan 0.000 0.522 349 D N -1.671 118.669 120.400 -0.099 0.000 2.539 349 D HA -0.052 4.588 4.640 -0.000 0.000 0.232 349 D C 1.154 177.347 176.300 -0.179 0.000 1.256 349 D CA -0.353 53.538 54.000 -0.182 0.000 0.810 349 D CB -0.336 40.417 40.800 -0.079 0.000 1.090 349 D HN 0.660 nan 8.370 nan 0.000 0.519 350 W N 1.813 123.119 121.300 0.010 0.000 2.436 350 W HA -0.155 4.505 4.660 -0.000 0.000 0.261 350 W C 1.017 177.565 176.519 0.049 0.000 1.222 350 W CA 0.793 58.155 57.345 0.027 0.000 1.191 350 W CB -0.669 28.820 29.460 0.048 0.000 1.132 350 W HN 0.090 nan 8.180 nan 0.000 0.596 351 M N 0.507 119.665 119.600 -0.736 0.000 2.534 351 M HA 0.237 4.717 4.480 -0.000 0.000 0.263 351 M C 1.035 177.169 176.300 -0.277 0.000 1.152 351 M CA 0.516 55.419 55.300 -0.661 0.000 1.145 351 M CB -1.436 30.454 32.600 -1.182 0.000 1.333 351 M HN -0.094 nan 8.290 nan 0.000 0.477 352 L N 0.000 121.075 121.223 -0.247 0.000 2.949 352 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 352 L CA 0.000 54.756 54.840 -0.140 0.000 0.813 352 L CB 0.000 41.983 42.059 -0.126 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502