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 1d6a_1_A DATA FIRST_RESID 1 DATA SEQUENCE VNTIIYNVGS TTISKYATFL NDLRNEAKDP SLKcYGIPML PNTNTNPKYV DATA SEQUENCE LVELQGSNKK TITLMLRRNN LYVMGYSDPF ETNKcRYHIF NDISGTERQD DATA SEQUENCE VETTLcPNAN SRVSKNINFD SRYPTLESKA GVKSRSQVQL GIQILDSNIG DATA SEQUENCE KISGVMSFTE KTEAEFLLVA IQMVSEAARF KYIENQVKTN FNRAFNPNPK DATA SEQUENCE VLNLQETWGK ISTAIHDAKN GVLPKPLELV DASGAKWIVL RVDEIKPDVA DATA SEQUENCE LLNYVGGScQ TT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.137 176.094 0.072 0.000 1.182 1 V CA 0.000 62.349 62.300 0.082 0.000 1.235 1 V CB 0.000 31.894 31.823 0.119 0.000 1.184 2 N N 5.550 124.291 118.700 0.070 0.000 2.515 2 N HA 0.200 nan 4.740 nan 0.000 0.279 2 N C -1.053 174.507 175.510 0.084 0.000 1.164 2 N CA -0.580 52.510 53.050 0.068 0.000 0.982 2 N CB 1.775 40.297 38.487 0.058 0.000 1.170 2 N HN 0.287 8.707 8.380 0.068 0.000 0.474 3 T N 0.931 115.535 114.554 0.084 0.000 2.829 3 T HA 0.449 nan 4.350 nan 0.000 0.280 3 T C -0.835 173.933 174.700 0.113 0.000 0.999 3 T CA -0.514 61.646 62.100 0.100 0.000 0.983 3 T CB 1.589 70.510 68.868 0.089 0.000 0.968 3 T HN 0.085 8.369 8.240 0.074 0.000 0.446 4 I N 6.402 127.062 120.570 0.151 0.000 2.378 4 I HA 0.351 nan 4.170 nan 0.000 0.291 4 I C -1.547 174.689 176.117 0.200 0.000 0.992 4 I CA -2.402 59.015 61.300 0.196 0.000 1.154 4 I CB 2.026 40.189 38.000 0.272 0.000 1.315 4 I HN 0.770 8.971 8.210 0.161 0.105 0.448 5 I N 5.520 126.187 120.570 0.163 0.000 2.412 5 I HA 0.447 nan 4.170 nan 0.000 0.296 5 I C -1.583 174.589 176.117 0.092 0.000 0.987 5 I CA -1.266 60.096 61.300 0.102 0.000 1.180 5 I CB 1.622 39.662 38.000 0.066 0.000 1.340 5 I HN 0.113 8.419 8.210 0.161 0.000 0.455 6 Y N 8.754 128.935 120.300 -0.197 0.000 2.354 6 Y HA 0.215 nan 4.550 nan 0.000 0.330 6 Y C -2.769 173.016 175.900 -0.192 0.000 1.011 6 Y CA -1.244 56.655 58.100 -0.334 0.000 1.099 6 Y CB 3.784 41.632 38.460 -1.020 0.000 1.179 6 Y HN 0.692 8.966 8.280 -0.011 0.000 0.442 7 N N 7.327 125.650 118.700 -0.628 0.000 2.415 7 N HA 0.064 nan 4.740 nan 0.000 0.246 7 N C 0.214 175.289 175.510 -0.725 0.000 1.078 7 N CA -0.063 52.695 53.050 -0.487 0.000 0.942 7 N CB 0.126 38.452 38.487 -0.268 0.000 1.140 7 N HN 0.323 8.383 8.380 -0.533 0.000 0.501 8 V N 5.188 124.815 119.914 -0.479 0.000 2.591 8 V HA -0.011 nan 4.120 nan 0.000 0.249 8 V C 0.839 176.824 176.094 -0.181 0.000 1.053 8 V CA 2.058 64.174 62.300 -0.306 0.000 1.068 8 V CB -0.114 31.649 31.823 -0.101 0.000 0.689 8 V HN 0.335 8.228 8.190 -0.326 0.101 0.462 9 G N -2.257 106.451 108.800 -0.153 0.000 2.448 9 G HA2 -0.215 nan 3.960 nan 0.000 0.219 9 G HA3 -0.215 nan 3.960 nan 0.000 0.219 9 G C -0.138 174.714 174.900 -0.080 0.000 1.127 9 G CA 0.996 46.037 45.100 -0.098 0.000 0.766 9 G HN -0.464 7.792 8.290 -0.170 -0.068 0.552 10 S N 0.099 115.740 115.700 -0.099 0.000 2.614 10 S HA 0.193 nan 4.470 nan 0.000 0.259 10 S C -1.780 172.794 174.600 -0.044 0.000 1.118 10 S CA 0.387 58.558 58.200 -0.050 0.000 1.065 10 S CB 0.893 64.071 63.200 -0.037 0.000 1.121 10 S HN -0.467 7.917 8.310 -0.154 -0.166 0.458 11 T N 1.640 116.217 114.554 0.039 0.000 2.671 11 T HA 0.438 nan 4.350 nan 0.000 0.300 11 T C -2.042 172.805 174.700 0.245 0.000 1.238 11 T CA -0.727 61.449 62.100 0.128 0.000 1.020 11 T CB 2.743 71.727 68.868 0.192 0.000 1.503 11 T HN -0.321 7.959 8.240 0.067 0.000 0.497 12 T N -4.067 110.622 114.554 0.224 0.000 2.838 12 T HA 0.367 nan 4.350 nan 0.000 0.292 12 T C 1.254 175.804 174.700 -0.251 0.000 1.113 12 T CA -1.983 60.149 62.100 0.054 0.000 1.008 12 T CB 2.424 71.298 68.868 0.010 0.000 1.259 12 T HN -0.034 8.343 8.240 0.229 0.000 0.520 13 I N -2.854 117.287 120.570 -0.714 0.000 2.361 13 I HA -0.300 nan 4.170 nan 0.000 0.251 13 I C 1.586 177.578 176.117 -0.208 0.000 1.133 13 I CA 2.507 63.313 61.300 -0.823 0.000 1.413 13 I CB -0.059 37.551 38.000 -0.650 0.000 1.073 13 I HN 0.279 8.147 8.210 -0.571 0.000 0.424 14 S N 1.622 117.258 115.700 -0.106 0.000 2.387 14 S HA -0.297 nan 4.470 nan 0.000 0.226 14 S C 1.940 176.588 174.600 0.079 0.000 1.026 14 S CA 3.345 61.541 58.200 -0.006 0.000 0.972 14 S CB -0.503 62.693 63.200 -0.006 0.000 0.814 14 S HN -0.095 8.110 8.310 -0.138 0.022 0.477 15 K N 2.059 122.543 120.400 0.141 0.000 2.103 15 K HA -0.287 nan 4.320 nan 0.000 0.204 15 K C 2.191 179.040 176.600 0.415 0.000 1.052 15 K CA 2.988 59.428 56.287 0.256 0.000 0.945 15 K CB -0.002 32.655 32.500 0.262 0.000 0.722 15 K HN -0.761 7.463 8.250 0.102 0.087 0.443 16 Y N 0.473 120.963 120.300 0.317 0.000 2.145 16 Y HA -0.500 nan 4.550 nan 0.000 0.286 16 Y C 1.081 177.057 175.900 0.127 0.000 1.145 16 Y CA 3.264 61.518 58.100 0.257 0.000 1.148 16 Y CB -0.117 38.549 38.460 0.343 0.000 0.981 16 Y HN -0.186 8.365 8.280 0.451 0.000 0.507 17 A N -2.437 120.433 122.820 0.083 0.000 1.940 17 A HA -0.399 nan 4.320 nan 0.000 0.219 17 A C 2.262 179.805 177.584 -0.070 0.000 1.176 17 A CA 3.333 55.340 52.037 -0.049 0.000 0.631 17 A CB -0.944 18.060 19.000 0.007 0.000 0.814 17 A HN -0.065 8.197 8.150 0.187 0.000 0.446 18 T N 2.281 116.850 114.554 0.025 0.000 2.821 18 T HA -0.208 nan 4.350 nan 0.000 0.267 18 T C 1.705 176.430 174.700 0.042 0.000 1.046 18 T CA 4.400 66.524 62.100 0.040 0.000 1.139 18 T CB -0.529 68.394 68.868 0.092 0.000 0.871 18 T HN -0.429 7.756 8.240 0.082 0.104 0.454 19 F N 3.220 123.108 119.950 -0.103 0.000 2.075 19 F HA -0.337 nan 4.527 nan 0.000 0.297 19 F C 0.643 176.306 175.800 -0.228 0.000 1.113 19 F CA 2.040 59.943 58.000 -0.161 0.000 1.218 19 F CB -0.208 38.567 39.000 -0.375 0.000 0.984 19 F HN -0.291 8.007 8.300 0.177 0.108 0.472 20 L N -2.460 118.281 121.223 -0.802 0.000 2.131 20 L HA -0.537 nan 4.340 nan 0.000 0.210 20 L C 2.179 178.787 176.870 -0.437 0.000 1.092 20 L CA 2.975 57.331 54.840 -0.808 0.000 0.759 20 L CB -0.978 40.693 42.059 -0.647 0.000 0.903 20 L HN -0.065 7.809 8.230 -0.593 0.000 0.435 21 N N -0.956 117.580 118.700 -0.273 0.000 2.216 21 N HA -0.258 nan 4.740 nan 0.000 0.183 21 N C 1.942 177.377 175.510 -0.124 0.000 1.017 21 N CA 3.511 56.469 53.050 -0.153 0.000 0.861 21 N CB -0.003 38.431 38.487 -0.087 0.000 0.986 21 N HN -0.440 7.673 8.380 -0.255 0.114 0.428 22 D N 0.616 120.944 120.400 -0.119 0.000 2.123 22 D HA -0.206 nan 4.640 nan 0.000 0.200 22 D C 2.274 178.521 176.300 -0.089 0.000 0.976 22 D CA 3.316 57.282 54.000 -0.056 0.000 0.831 22 D CB -0.030 40.784 40.800 0.024 0.000 0.974 22 D HN -0.263 7.927 8.370 -0.140 0.096 0.469 23 L N -0.201 120.899 121.223 -0.206 0.000 2.046 23 L HA -0.292 nan 4.340 nan 0.000 0.208 23 L C 1.588 178.374 176.870 -0.140 0.000 1.077 23 L CA 2.857 57.578 54.840 -0.198 0.000 0.747 23 L CB -0.191 41.627 42.059 -0.401 0.000 0.896 23 L HN -0.110 7.920 8.230 -0.334 0.000 0.432 24 R N -1.707 118.696 120.500 -0.162 0.000 2.081 24 R HA -0.460 nan 4.340 nan 0.000 0.235 24 R C 2.484 178.752 176.300 -0.053 0.000 1.131 24 R CA 4.336 60.376 56.100 -0.101 0.000 0.960 24 R CB -0.511 29.727 30.300 -0.105 0.000 0.856 24 R HN -0.010 8.128 8.270 -0.220 0.000 0.436 25 N N -1.395 117.275 118.700 -0.050 0.000 2.396 25 N HA -0.222 nan 4.740 nan 0.000 0.180 25 N C 1.415 176.918 175.510 -0.012 0.000 1.028 25 N CA 2.542 55.578 53.050 -0.023 0.000 0.893 25 N CB -0.120 38.356 38.487 -0.019 0.000 0.967 25 N HN -0.352 7.986 8.380 -0.070 0.000 0.440 26 E N -0.842 119.349 120.200 -0.015 0.000 2.140 26 E HA -0.045 nan 4.350 nan 0.000 0.191 26 E C 0.583 177.186 176.600 0.004 0.000 0.973 26 E CA 1.079 57.480 56.400 0.002 0.000 0.829 26 E CB 0.063 29.770 29.700 0.012 0.000 0.781 26 E HN -0.333 7.860 8.360 -0.032 0.149 0.466 27 A N -0.882 121.937 122.820 -0.002 0.000 1.874 27 A HA -0.097 nan 4.320 nan 0.000 0.214 27 A C 0.125 177.719 177.584 0.016 0.000 1.189 27 A CA 1.412 53.456 52.037 0.011 0.000 0.615 27 A CB 0.408 19.413 19.000 0.008 0.000 0.830 27 A HN 0.058 8.197 8.150 -0.018 0.000 0.443 28 K N -0.799 119.610 120.400 0.015 0.000 2.455 28 K HA -0.257 nan 4.320 nan 0.000 0.269 28 K C -0.599 176.014 176.600 0.020 0.000 0.972 28 K CA 0.403 56.706 56.287 0.027 0.000 0.938 28 K CB 0.069 32.583 32.500 0.022 0.000 0.931 28 K HN -0.379 7.872 8.250 0.003 0.000 0.507 29 D N 1.714 122.132 120.400 0.031 0.000 2.264 29 D HA 0.191 nan 4.640 nan 0.000 0.250 29 D C -0.651 175.660 176.300 0.019 0.000 1.113 29 D CA -2.456 51.557 54.000 0.021 0.000 0.871 29 D CB 1.153 41.977 40.800 0.041 0.000 1.167 29 D HN -0.314 8.085 8.370 0.049 0.000 0.447 30 P HA -0.140 nan 4.420 nan 0.000 0.216 30 P C 0.548 177.854 177.300 0.011 0.000 1.154 30 P CA 1.863 64.968 63.100 0.007 0.000 0.865 30 P CB 0.473 32.174 31.700 0.001 0.000 0.789 31 S N -4.609 111.099 115.700 0.014 0.000 2.497 31 S HA 0.042 nan 4.470 nan 0.000 0.221 31 S C -0.271 174.343 174.600 0.022 0.000 1.037 31 S CA 0.533 58.742 58.200 0.014 0.000 0.920 31 S CB 1.379 64.585 63.200 0.011 0.000 0.800 31 S HN -0.435 8.091 8.310 0.014 -0.207 0.505 32 L N 1.790 123.036 121.223 0.040 0.000 2.410 32 L HA -0.087 nan 4.340 nan 0.000 0.273 32 L C -1.722 175.175 176.870 0.046 0.000 1.152 32 L CA 0.978 55.851 54.840 0.056 0.000 0.855 32 L CB 0.200 42.322 42.059 0.106 0.000 1.129 32 L HN -0.597 7.934 8.230 0.042 -0.276 0.463 33 K N 1.218 121.636 120.400 0.030 0.000 2.622 33 K HA 0.473 nan 4.320 nan 0.000 0.273 33 K C -1.722 174.870 176.600 -0.014 0.000 0.957 33 K CA -0.610 55.690 56.287 0.022 0.000 0.861 33 K CB 3.627 36.137 32.500 0.016 0.000 1.405 33 K HN -0.044 8.219 8.250 0.021 0.000 0.406 34 c N 1.586 120.186 118.600 -0.000 0.000 2.397 34 c HA 0.342 nan 4.570 nan 0.000 0.325 34 c C -0.267 173.839 174.090 0.027 0.000 1.201 34 c CA -0.174 56.112 56.329 -0.072 0.000 1.377 34 c CB 0.751 43.256 42.510 -0.007 0.000 2.038 34 c HN 0.373 8.628 8.230 0.041 0.000 0.457 35 Y N 2.250 122.541 120.300 -0.015 0.000 3.389 35 Y HA -0.532 nan 4.550 nan 0.000 0.213 35 Y C 0.439 176.344 175.900 0.008 0.000 1.272 35 Y CA 1.178 59.274 58.100 -0.006 0.000 1.444 35 Y CB -3.097 35.360 38.460 -0.005 0.000 1.445 35 Y HN 1.146 8.961 8.280 -0.456 0.192 0.583 36 G N -2.721 106.127 108.800 0.080 0.000 2.245 36 G HA2 -0.468 nan 3.960 nan 0.000 0.264 36 G HA3 -0.468 nan 3.960 nan 0.000 0.264 36 G C -0.174 174.767 174.900 0.069 0.000 0.985 36 G CA 0.221 45.361 45.100 0.067 0.000 0.625 36 G HN 0.185 8.373 8.290 0.013 0.110 0.536 37 I N 2.814 123.438 120.570 0.089 0.000 2.312 37 I HA 0.286 nan 4.170 nan 0.000 0.291 37 I C -1.655 174.502 176.117 0.067 0.000 1.031 37 I CA -2.917 58.433 61.300 0.083 0.000 1.293 37 I CB 0.544 38.608 38.000 0.106 0.000 1.403 37 I HN -0.529 7.555 8.210 0.114 0.194 0.484 38 P HA 0.044 nan 4.420 nan 0.000 0.269 38 P C -1.891 175.452 177.300 0.071 0.000 1.209 38 P CA -0.359 62.772 63.100 0.052 0.000 0.776 38 P CB 0.494 32.218 31.700 0.039 0.000 0.876 39 M N 1.196 120.842 119.600 0.076 0.000 2.528 39 M HA 0.628 nan 4.480 nan 0.000 0.321 39 M C -1.486 174.887 176.300 0.122 0.000 1.153 39 M CA -1.565 53.794 55.300 0.098 0.000 0.951 39 M CB 3.712 36.364 32.600 0.087 0.000 1.705 39 M HN 0.161 8.402 8.290 0.067 0.090 0.451 40 L N 5.032 126.350 121.223 0.157 0.000 2.467 40 L HA 0.080 nan 4.340 nan 0.000 0.270 40 L C -1.553 175.400 176.870 0.138 0.000 1.205 40 L CA -0.811 54.119 54.840 0.150 0.000 0.828 40 L CB -1.485 40.694 42.059 0.200 0.000 1.101 40 L HN 0.267 8.597 8.230 0.166 0.000 0.479 41 P HA 0.012 nan 4.420 nan 0.000 0.277 41 P C -1.815 175.228 177.300 -0.428 0.000 1.276 41 P CA -0.781 62.249 63.100 -0.116 0.000 0.788 41 P CB 0.888 32.522 31.700 -0.110 0.000 1.114 42 N N -2.086 116.219 118.700 -0.658 0.000 2.467 42 N HA -0.086 nan 4.740 nan 0.000 0.262 42 N C 2.039 177.272 175.510 -0.462 0.000 1.234 42 N CA -0.274 52.208 53.050 -0.947 0.000 0.952 42 N CB 1.339 39.429 38.487 -0.661 0.000 1.158 42 N HN 0.035 8.159 8.380 -0.427 0.000 0.463 43 T N 2.887 117.220 114.554 -0.368 0.000 2.929 43 T HA -0.198 nan 4.350 nan 0.000 0.271 43 T C 1.420 176.005 174.700 -0.192 0.000 1.085 43 T CA 3.228 65.195 62.100 -0.222 0.000 1.125 43 T CB -0.201 68.576 68.868 -0.151 0.000 0.874 43 T HN 0.407 8.396 8.240 -0.419 0.000 0.494 44 N N -2.292 116.293 118.700 -0.192 0.000 2.250 44 N HA -0.088 nan 4.740 nan 0.000 0.181 44 N C 0.441 175.866 175.510 -0.141 0.000 1.017 44 N CA 1.891 54.855 53.050 -0.144 0.000 0.866 44 N CB 0.177 38.593 38.487 -0.120 0.000 0.985 44 N HN 0.028 8.381 8.380 -0.233 -0.113 0.429 45 T N 4.110 118.568 114.554 -0.160 0.000 2.934 45 T HA -0.124 nan 4.350 nan 0.000 0.306 45 T C -0.490 174.128 174.700 -0.136 0.000 1.042 45 T CA 2.001 64.022 62.100 -0.132 0.000 1.145 45 T CB 0.248 69.037 68.868 -0.130 0.000 0.982 45 T HN -0.600 7.522 8.240 -0.197 0.000 0.544 46 N N 3.104 121.742 118.700 -0.103 0.000 2.361 46 N HA 0.365 nan 4.740 nan 0.000 0.302 46 N C -1.125 174.344 175.510 -0.069 0.000 1.074 46 N CA -2.135 50.856 53.050 -0.099 0.000 0.850 46 N CB 1.300 39.743 38.487 -0.074 0.000 1.228 46 N HN 0.094 8.423 8.380 -0.084 0.000 0.491 47 P HA 0.223 nan 4.420 nan 0.000 0.274 47 P C -0.530 176.665 177.300 -0.175 0.000 1.246 47 P CA -0.724 62.324 63.100 -0.087 0.000 0.795 47 P CB 1.207 32.892 31.700 -0.025 0.000 1.006 48 K N -1.815 118.374 120.400 -0.350 0.000 2.356 48 K HA -0.012 nan 4.320 nan 0.000 0.195 48 K C -0.380 175.829 176.600 -0.651 0.000 1.037 48 K CA 0.954 56.878 56.287 -0.605 0.000 1.014 48 K CB 0.865 32.784 32.500 -0.969 0.000 0.815 48 K HN 0.374 8.419 8.250 -0.342 0.000 0.507 49 Y N -4.292 116.017 120.300 0.015 0.000 2.633 49 Y HA 0.613 nan 4.550 nan 0.000 0.339 49 Y C -1.945 173.977 175.900 0.037 0.000 1.045 49 Y CA -1.815 56.304 58.100 0.032 0.000 1.098 49 Y CB 2.620 41.102 38.460 0.036 0.000 1.296 49 Y HN -0.817 7.310 8.280 -0.188 0.041 0.494 50 V N -0.626 119.430 119.914 0.237 0.000 2.711 50 V HA 0.516 nan 4.120 nan 0.000 0.304 50 V C -2.307 173.880 176.094 0.155 0.000 1.097 50 V CA -1.252 61.140 62.300 0.154 0.000 0.906 50 V CB 3.515 35.403 31.823 0.108 0.000 1.015 50 V HN 0.403 8.763 8.190 0.283 0.000 0.427 51 L N 9.098 130.404 121.223 0.138 0.000 2.343 51 L HA 0.783 nan 4.340 nan 0.000 0.275 51 L C -1.355 175.609 176.870 0.156 0.000 1.056 51 L CA -1.504 53.417 54.840 0.136 0.000 0.804 51 L CB 1.974 44.101 42.059 0.114 0.000 1.203 51 L HN 0.352 8.658 8.230 0.127 0.000 0.440 52 V N 3.992 124.010 119.914 0.174 0.000 2.380 52 V HA 0.262 nan 4.120 nan 0.000 0.286 52 V C -1.785 174.411 176.094 0.170 0.000 1.015 52 V CA -1.210 61.219 62.300 0.214 0.000 0.834 52 V CB 1.274 33.267 31.823 0.284 0.000 1.009 52 V HN 0.862 9.152 8.190 0.167 0.000 0.428 53 E N 8.335 128.617 120.200 0.138 0.000 2.152 53 E HA 0.506 nan 4.350 nan 0.000 0.285 53 E C -1.629 175.010 176.600 0.065 0.000 1.043 53 E CA -1.300 55.159 56.400 0.099 0.000 0.839 53 E CB 1.673 31.421 29.700 0.080 0.000 1.069 53 E HN 0.649 8.999 8.360 0.144 0.096 0.399 54 L N 6.913 128.174 121.223 0.064 0.000 2.265 54 L HA 0.335 nan 4.340 nan 0.000 0.289 54 L C -1.279 175.587 176.870 -0.008 0.000 1.033 54 L CA -1.125 53.734 54.840 0.032 0.000 0.814 54 L CB 0.441 42.550 42.059 0.084 0.000 1.203 54 L HN 0.826 9.108 8.230 0.086 0.000 0.423 55 Q N 4.193 123.956 119.800 -0.060 0.000 2.421 55 Q HA 0.364 nan 4.340 nan 0.000 0.242 55 Q C -0.175 175.770 176.000 -0.092 0.000 1.024 55 Q CA -1.087 54.675 55.803 -0.069 0.000 0.891 55 Q CB 0.680 29.372 28.738 -0.077 0.000 1.222 55 Q HN 0.516 8.726 8.270 -0.100 0.000 0.483 56 G N 2.901 111.660 108.800 -0.067 0.000 2.543 56 G HA2 0.313 nan 3.960 nan 0.000 0.290 56 G HA3 0.313 nan 3.960 nan 0.000 0.290 56 G C -1.156 173.706 174.900 -0.065 0.000 1.310 56 G CA -1.335 43.723 45.100 -0.070 0.000 1.025 56 G HN 0.359 8.617 8.290 -0.054 0.000 0.502 57 S N -0.783 114.881 115.700 -0.060 0.000 2.600 57 S HA -0.033 nan 4.470 nan 0.000 0.265 57 S C 0.107 174.681 174.600 -0.043 0.000 1.325 57 S CA 0.677 58.847 58.200 -0.050 0.000 1.002 57 S CB 0.446 63.619 63.200 -0.046 0.000 0.921 57 S HN -0.364 8.280 8.310 -0.061 -0.371 0.554 58 N N -0.839 117.840 118.700 -0.035 0.000 2.741 58 N HA -0.355 nan 4.740 nan 0.000 0.250 58 N C -0.923 174.571 175.510 -0.026 0.000 1.115 58 N CA 1.144 54.177 53.050 -0.028 0.000 0.724 58 N CB -1.664 36.806 38.487 -0.029 0.000 1.090 58 N HN 0.496 8.856 8.380 -0.033 0.000 0.558 59 K N -4.884 115.500 120.400 -0.027 0.000 3.069 59 K HA -0.367 nan 4.320 nan 0.000 0.267 59 K C -0.886 175.702 176.600 -0.020 0.000 1.082 59 K CA 1.439 57.713 56.287 -0.021 0.000 0.782 59 K CB -0.966 31.525 32.500 -0.014 0.000 1.230 59 K HN 0.246 8.449 8.250 -0.030 0.028 0.488 60 K N -0.433 119.947 120.400 -0.032 0.000 2.253 60 K HA 0.364 nan 4.320 nan 0.000 0.277 60 K C -1.211 175.363 176.600 -0.043 0.000 1.053 60 K CA -1.594 54.670 56.287 -0.039 0.000 0.892 60 K CB 0.612 33.075 32.500 -0.063 0.000 1.102 60 K HN -0.689 7.513 8.250 -0.038 0.025 0.469 61 T N 5.394 119.933 114.554 -0.024 0.000 2.912 61 T HA 0.703 nan 4.350 nan 0.000 0.288 61 T C -1.658 173.039 174.700 -0.006 0.000 1.030 61 T CA -0.616 61.478 62.100 -0.010 0.000 1.020 61 T CB 2.405 71.282 68.868 0.015 0.000 1.056 61 T HN -0.176 8.059 8.240 -0.010 0.000 0.480 62 I N 2.236 122.813 120.570 0.011 0.000 2.610 62 I HA 0.350 nan 4.170 nan 0.000 0.289 62 I C -1.803 174.385 176.117 0.119 0.000 1.163 62 I CA -0.608 60.718 61.300 0.045 0.000 1.044 62 I CB 4.672 42.614 38.000 -0.096 0.000 1.251 62 I HN 0.170 8.391 8.210 0.019 0.000 0.424 63 T N 8.613 123.272 114.554 0.174 0.000 2.794 63 T HA 0.698 nan 4.350 nan 0.000 0.280 63 T C -1.189 173.650 174.700 0.232 0.000 0.987 63 T CA -0.777 61.428 62.100 0.175 0.000 0.993 63 T CB 0.721 69.675 68.868 0.143 0.000 0.939 63 T HN 0.619 8.982 8.240 0.204 0.000 0.449 64 L N 5.263 126.614 121.223 0.213 0.000 2.295 64 L HA 0.775 nan 4.340 nan 0.000 0.285 64 L C -1.583 175.395 176.870 0.180 0.000 1.035 64 L CA -1.237 53.738 54.840 0.225 0.000 0.806 64 L CB 2.003 44.183 42.059 0.201 0.000 1.214 64 L HN 1.018 9.249 8.230 0.190 0.113 0.426 65 M N 4.374 124.072 119.600 0.163 0.000 2.129 65 M HA 0.547 nan 4.480 nan 0.000 0.348 65 M C -2.147 174.239 176.300 0.144 0.000 1.116 65 M CA -0.610 54.756 55.300 0.111 0.000 1.022 65 M CB 1.764 34.375 32.600 0.019 0.000 1.599 65 M HN 0.698 9.100 8.290 0.187 0.000 0.449 66 L N 5.254 126.578 121.223 0.168 0.000 2.346 66 L HA 0.716 nan 4.340 nan 0.000 0.276 66 L C -2.009 175.023 176.870 0.271 0.000 1.006 66 L CA -1.439 53.521 54.840 0.199 0.000 0.817 66 L CB 2.374 44.530 42.059 0.162 0.000 1.272 66 L HN 0.782 9.112 8.230 0.166 0.000 0.421 67 R N 2.097 122.768 120.500 0.285 0.000 2.298 67 R HA 0.215 nan 4.340 nan 0.000 0.310 67 R C 0.746 177.145 176.300 0.165 0.000 1.068 67 R CA 0.109 56.390 56.100 0.302 0.000 0.957 67 R CB 0.906 31.350 30.300 0.241 0.000 1.003 67 R HN 0.401 8.829 8.270 0.263 0.000 0.454 68 R N 8.421 128.973 120.500 0.086 0.000 2.096 68 R HA -0.356 nan 4.340 nan 0.000 0.235 68 R C 1.475 177.805 176.300 0.051 0.000 1.127 68 R CA 3.091 59.220 56.100 0.048 0.000 0.968 68 R CB -0.305 29.989 30.300 -0.010 0.000 0.861 68 R HN 0.709 9.008 8.270 0.048 0.000 0.440 69 N N -1.983 116.721 118.700 0.007 0.000 2.094 69 N HA -0.302 nan 4.740 nan 0.000 0.191 69 N C -0.304 175.270 175.510 0.107 0.000 1.023 69 N CA 3.125 56.178 53.050 0.004 0.000 0.857 69 N CB 0.382 38.829 38.487 -0.067 0.000 1.013 69 N HN 0.378 8.742 8.380 -0.028 0.000 0.426 70 N N -5.280 113.499 118.700 0.132 0.000 2.082 70 N HA 0.043 nan 4.740 nan 0.000 0.228 70 N C -0.317 175.421 175.510 0.379 0.000 1.341 70 N CA -1.097 52.126 53.050 0.288 0.000 0.873 70 N CB 0.819 39.285 38.487 -0.035 0.000 1.137 70 N HN -0.820 7.601 8.380 0.093 0.014 0.505 71 L N -3.859 117.511 121.223 0.244 0.000 4.625 71 L HA -0.535 nan 4.340 nan 0.000 0.428 71 L C -1.010 176.024 176.870 0.274 0.000 1.129 71 L CA 1.458 56.408 54.840 0.183 0.000 0.978 71 L CB -2.029 40.043 42.059 0.023 0.000 2.043 71 L HN -0.092 8.252 8.230 0.189 0.000 0.847 72 Y N -2.432 117.909 120.300 0.068 0.000 2.397 72 Y HA -0.187 nan 4.550 nan 0.000 0.335 72 Y C 0.505 176.464 175.900 0.099 0.000 1.213 72 Y CA -0.154 57.979 58.100 0.054 0.000 1.391 72 Y CB 1.228 39.717 38.460 0.048 0.000 1.293 72 Y HN -0.828 7.943 8.280 0.469 -0.210 0.557 73 V N 3.629 123.684 119.914 0.235 0.000 2.432 73 V HA 0.003 nan 4.120 nan 0.000 0.271 73 V C -0.241 176.093 176.094 0.399 0.000 1.046 73 V CA 0.365 62.832 62.300 0.278 0.000 0.945 73 V CB -0.552 31.439 31.823 0.281 0.000 0.992 73 V HN 0.490 8.754 8.190 0.123 0.000 0.471 74 M N 5.186 124.979 119.600 0.322 0.000 2.501 74 M HA 0.143 nan 4.480 nan 0.000 0.261 74 M C -0.125 176.360 176.300 0.308 0.000 1.129 74 M CA 1.965 57.456 55.300 0.319 0.000 1.126 74 M CB 1.341 34.024 32.600 0.138 0.000 1.359 74 M HN 0.396 8.832 8.290 0.243 0.000 0.471 75 G N -6.103 102.817 108.800 0.200 0.000 2.315 75 G HA2 0.244 nan 3.960 nan 0.000 0.294 75 G HA3 0.244 nan 3.960 nan 0.000 0.294 75 G C -3.194 171.804 174.900 0.163 0.000 1.300 75 G CA 0.459 45.583 45.100 0.040 0.000 0.843 75 G HN -0.870 7.556 8.290 0.227 0.000 0.527 76 Y N -4.854 115.478 120.300 0.053 0.000 2.625 76 Y HA 0.967 nan 4.550 nan 0.000 0.338 76 Y C -2.809 173.216 175.900 0.208 0.000 1.123 76 Y CA -2.765 55.399 58.100 0.107 0.000 1.046 76 Y CB 3.365 41.888 38.460 0.105 0.000 1.299 76 Y HN 0.078 8.181 8.280 -0.295 0.000 0.464 77 S N -1.064 114.826 115.700 0.318 0.000 2.634 77 S HA 0.808 nan 4.470 nan 0.000 0.296 77 S C -1.631 173.150 174.600 0.303 0.000 1.104 77 S CA -1.939 56.423 58.200 0.270 0.000 0.920 77 S CB 2.808 66.114 63.200 0.177 0.000 1.111 77 S HN 0.695 9.217 8.310 0.353 0.000 0.493 78 D N -2.259 118.294 120.400 0.256 0.000 2.753 78 D HA 0.488 nan 4.640 nan 0.000 0.224 78 D C -3.060 173.349 176.300 0.182 0.000 1.213 78 D CA -2.193 51.926 54.000 0.199 0.000 0.833 78 D CB 1.654 42.573 40.800 0.197 0.000 1.607 78 D HN 0.216 8.722 8.370 0.227 0.000 0.463 79 P HA 0.330 nan 4.420 nan 0.000 0.271 79 P C -2.164 175.282 177.300 0.242 0.000 1.226 79 P CA 0.400 63.592 63.100 0.153 0.000 0.765 79 P CB 0.286 32.043 31.700 0.095 0.000 0.835 80 F N 5.728 125.699 119.950 0.035 0.000 2.546 80 F HA 0.242 nan 4.527 nan 0.000 0.320 80 F C -1.391 174.417 175.800 0.013 0.000 1.076 80 F CA -1.866 56.151 58.000 0.027 0.000 0.928 80 F CB 3.709 42.718 39.000 0.016 0.000 1.189 80 F HN 0.659 9.117 8.300 0.263 0.000 0.465 81 E N 1.160 120.948 120.200 -0.686 0.000 3.440 81 E HA -0.525 nan 4.350 nan 0.000 0.328 81 E C 0.006 176.477 176.600 -0.215 0.000 1.514 81 E CA 1.743 57.815 56.400 -0.546 0.000 1.926 81 E CB -1.703 27.638 29.700 -0.599 0.000 1.874 81 E HN 0.184 7.983 8.360 -0.936 0.000 0.471 82 T N -1.997 112.463 114.554 -0.157 0.000 2.623 82 T HA -0.149 nan 4.350 nan 0.000 0.254 82 T C 0.706 175.382 174.700 -0.039 0.000 1.075 82 T CA 2.785 64.837 62.100 -0.080 0.000 1.177 82 T CB -0.068 68.760 68.868 -0.065 0.000 0.869 82 T HN 0.168 8.301 8.240 -0.177 0.000 0.403 83 N N -0.552 118.134 118.700 -0.024 0.000 2.305 83 N HA 0.067 nan 4.740 nan 0.000 0.248 83 N C -1.119 174.409 175.510 0.030 0.000 1.290 83 N CA -0.191 52.863 53.050 0.007 0.000 0.873 83 N CB 0.983 39.473 38.487 0.005 0.000 1.261 83 N HN -0.052 8.306 8.380 -0.035 0.000 0.504 84 K N 0.554 120.979 120.400 0.040 0.000 2.174 84 K HA 0.177 nan 4.320 nan 0.000 0.275 84 K C -1.782 174.906 176.600 0.146 0.000 1.015 84 K CA -0.492 55.851 56.287 0.093 0.000 0.933 84 K CB 1.762 34.331 32.500 0.115 0.000 1.025 84 K HN -0.497 7.758 8.250 0.008 0.000 0.463 85 c N 4.256 122.935 118.600 0.133 0.000 2.251 85 c HA 0.479 nan 4.570 nan 0.000 0.323 85 c C -1.100 173.059 174.090 0.115 0.000 1.241 85 c CA -2.407 54.002 56.329 0.134 0.000 1.601 85 c CB -0.364 42.216 42.510 0.116 0.000 2.251 85 c HN 0.519 8.819 8.230 0.116 0.000 0.488 86 R N 10.266 130.800 120.500 0.055 0.000 2.202 86 R HA 0.530 nan 4.340 nan 0.000 0.334 86 R C -1.720 174.428 176.300 -0.253 0.000 1.036 86 R CA -1.068 54.907 56.100 -0.209 0.000 0.878 86 R CB 1.799 31.874 30.300 -0.376 0.000 1.067 86 R HN 0.209 8.551 8.270 0.120 0.000 0.457 87 Y N 4.372 124.456 120.300 -0.361 0.000 2.387 87 Y HA 0.675 nan 4.550 nan 0.000 0.336 87 Y C -1.836 173.719 175.900 -0.575 0.000 1.067 87 Y CA -2.943 54.958 58.100 -0.332 0.000 1.114 87 Y CB 2.053 40.403 38.460 -0.184 0.000 1.208 87 Y HN 0.909 8.765 8.280 -0.706 0.000 0.458 88 H N 2.289 121.145 119.070 -0.357 0.000 2.708 88 H HA 0.351 nan 4.556 nan 0.000 0.320 88 H C -1.298 173.814 175.328 -0.361 0.000 0.991 88 H CA -1.662 54.081 56.048 -0.508 0.000 1.243 88 H CB 1.668 30.841 29.762 -0.982 0.000 1.446 88 H HN 0.627 8.835 8.280 -0.121 0.000 0.502 89 I N 2.167 122.679 120.570 -0.098 0.000 2.437 89 I HA 0.286 nan 4.170 nan 0.000 0.298 89 I C -0.701 175.382 176.117 -0.057 0.000 0.984 89 I CA -1.124 60.152 61.300 -0.039 0.000 1.214 89 I CB 1.713 39.740 38.000 0.045 0.000 1.365 89 I HN 0.412 8.561 8.210 -0.101 0.000 0.469 90 F N 4.816 124.760 119.950 -0.009 0.000 2.506 90 F HA -0.144 nan 4.527 nan 0.000 0.351 90 F C 1.168 176.957 175.800 -0.019 0.000 1.136 90 F CA 1.389 59.375 58.000 -0.024 0.000 1.298 90 F CB 0.362 39.381 39.000 0.031 0.000 1.145 90 F HN 0.082 8.482 8.300 0.167 0.000 0.593 91 N N 3.087 121.947 118.700 0.267 0.000 2.223 91 N HA -0.285 nan 4.740 nan 0.000 0.185 91 N C 0.253 175.837 175.510 0.123 0.000 1.016 91 N CA 3.004 56.139 53.050 0.142 0.000 0.863 91 N CB 0.480 39.048 38.487 0.135 0.000 0.983 91 N HN -0.020 8.583 8.380 0.372 0.000 0.429 92 D N -4.076 116.400 120.400 0.126 0.000 2.336 92 D HA -0.097 nan 4.640 nan 0.000 0.229 92 D C -0.216 176.133 176.300 0.082 0.000 1.061 92 D CA -0.365 53.678 54.000 0.072 0.000 0.875 92 D CB -0.584 40.226 40.800 0.016 0.000 0.904 92 D HN 0.149 8.593 8.370 0.161 0.022 0.525 93 I N 2.113 122.752 120.570 0.115 0.000 2.353 93 I HA 0.201 nan 4.170 nan 0.000 0.293 93 I C -1.312 174.847 176.117 0.070 0.000 0.992 93 I CA -0.712 60.648 61.300 0.100 0.000 1.268 93 I CB -0.137 37.937 38.000 0.122 0.000 1.387 93 I HN -0.613 7.503 8.210 0.148 0.183 0.478 94 S N 5.010 120.744 115.700 0.055 0.000 2.638 94 S HA 0.266 nan 4.470 nan 0.000 0.274 94 S C -0.285 174.336 174.600 0.035 0.000 1.157 94 S CA -1.066 57.159 58.200 0.042 0.000 0.826 94 S CB 3.102 66.325 63.200 0.038 0.000 1.139 94 S HN 0.240 8.585 8.310 0.057 0.000 0.474 95 G N 1.219 110.036 108.800 0.028 0.000 2.525 95 G HA2 -0.297 nan 3.960 nan 0.000 0.248 95 G HA3 -0.297 nan 3.960 nan 0.000 0.248 95 G C 0.826 175.739 174.900 0.022 0.000 1.238 95 G CA 0.506 45.620 45.100 0.024 0.000 0.926 95 G HN 0.249 8.555 8.290 0.026 0.000 0.574 96 T N 0.429 114.999 114.554 0.026 0.000 2.962 96 T HA -0.239 nan 4.350 nan 0.000 0.270 96 T C 1.643 176.365 174.700 0.037 0.000 1.088 96 T CA 2.507 64.624 62.100 0.027 0.000 1.127 96 T CB -0.470 68.416 68.868 0.031 0.000 0.883 96 T HN 0.360 8.615 8.240 0.026 0.000 0.493 97 E N 1.441 121.672 120.200 0.053 0.000 2.153 97 E HA -0.361 nan 4.350 nan 0.000 0.194 97 E C 2.117 178.713 176.600 -0.007 0.000 0.988 97 E CA 2.945 59.381 56.400 0.061 0.000 0.811 97 E CB -0.427 29.328 29.700 0.091 0.000 0.746 97 E HN -0.277 8.079 8.360 0.052 0.035 0.466 98 R N -2.285 118.215 120.500 -0.001 0.000 2.120 98 R HA -0.280 nan 4.340 nan 0.000 0.234 98 R C 2.379 178.640 176.300 -0.066 0.000 1.123 98 R CA 3.091 59.180 56.100 -0.019 0.000 0.975 98 R CB -0.169 30.135 30.300 0.008 0.000 0.866 98 R HN -0.541 7.722 8.270 0.016 0.016 0.446 99 Q N -0.550 119.216 119.800 -0.056 0.000 2.187 99 Q HA -0.204 nan 4.340 nan 0.000 0.199 99 Q C 1.920 177.853 176.000 -0.112 0.000 0.957 99 Q CA 2.931 58.683 55.803 -0.084 0.000 0.857 99 Q CB -0.199 28.513 28.738 -0.044 0.000 0.929 99 Q HN -0.507 7.630 8.270 -0.026 0.117 0.453 100 D N 0.971 121.321 120.400 -0.085 0.000 2.117 100 D HA -0.213 nan 4.640 nan 0.000 0.198 100 D C 2.586 178.742 176.300 -0.240 0.000 0.982 100 D CA 3.397 57.334 54.000 -0.105 0.000 0.828 100 D CB -0.216 40.573 40.800 -0.018 0.000 0.967 100 D HN -0.452 7.774 8.370 -0.050 0.115 0.464 101 V N -0.314 119.443 119.914 -0.263 0.000 2.358 101 V HA -0.349 nan 4.120 nan 0.000 0.246 101 V C 1.822 177.745 176.094 -0.284 0.000 1.047 101 V CA 4.209 66.351 62.300 -0.262 0.000 1.035 101 V CB -0.548 31.176 31.823 -0.165 0.000 0.658 101 V HN 0.033 8.101 8.190 -0.203 0.000 0.452 102 E N -1.243 118.727 120.200 -0.383 0.000 2.047 102 E HA -0.349 nan 4.350 nan 0.000 0.191 102 E C 2.124 178.436 176.600 -0.480 0.000 0.987 102 E CA 3.428 59.390 56.400 -0.729 0.000 0.799 102 E CB 0.100 29.342 29.700 -0.762 0.000 0.752 102 E HN -0.438 7.743 8.360 -0.298 0.000 0.449 103 T N -5.585 108.803 114.554 -0.277 0.000 3.043 103 T HA 0.090 nan 4.350 nan 0.000 0.263 103 T C 1.833 176.468 174.700 -0.109 0.000 1.094 103 T CA 2.502 64.503 62.100 -0.165 0.000 1.127 103 T CB -0.288 68.519 68.868 -0.102 0.000 0.905 103 T HN -0.090 8.002 8.240 -0.245 0.000 0.490 104 T N 2.462 116.945 114.554 -0.118 0.000 2.894 104 T HA -0.019 nan 4.350 nan 0.000 0.258 104 T C 1.081 175.751 174.700 -0.049 0.000 1.043 104 T CA 2.461 64.522 62.100 -0.064 0.000 1.141 104 T CB -0.097 68.722 68.868 -0.082 0.000 0.873 104 T HN -0.097 8.043 8.240 -0.166 0.000 0.449 105 L N -1.118 120.057 121.223 -0.080 0.000 2.072 105 L HA -0.108 nan 4.340 nan 0.000 0.205 105 L C 0.018 176.889 176.870 0.001 0.000 1.079 105 L CA 2.645 57.472 54.840 -0.020 0.000 0.752 105 L CB 1.049 43.106 42.059 -0.004 0.000 0.906 105 L HN -0.419 7.727 8.230 -0.139 0.000 0.436 106 c N -1.730 116.844 118.600 -0.043 0.000 2.787 106 c HA 0.398 nan 4.570 nan 0.000 0.265 106 c C -1.496 172.576 174.090 -0.031 0.000 1.190 106 c CA -2.723 53.605 56.329 -0.002 0.000 1.616 106 c CB -1.610 40.935 42.510 0.057 0.000 1.732 106 c HN -0.494 7.661 8.230 -0.124 0.000 0.433 107 P HA -0.180 nan 4.420 nan 0.000 0.226 107 P C -1.260 176.037 177.300 -0.006 0.000 1.146 107 P CA 1.049 64.140 63.100 -0.015 0.000 0.773 107 P CB 0.022 31.723 31.700 0.001 0.000 0.772 108 N N -1.679 117.025 118.700 0.006 0.000 2.527 108 N HA 0.047 nan 4.740 nan 0.000 0.236 108 N C -0.126 175.393 175.510 0.015 0.000 0.999 108 N CA -1.164 51.894 53.050 0.013 0.000 0.935 108 N CB 0.701 39.201 38.487 0.022 0.000 1.132 108 N HN -0.655 7.665 8.380 0.013 0.068 0.511 109 A N 5.930 128.753 122.820 0.006 0.000 1.908 109 A HA -0.264 nan 4.320 nan 0.000 0.218 109 A C 1.027 178.624 177.584 0.022 0.000 1.181 109 A CA 2.885 54.927 52.037 0.008 0.000 0.627 109 A CB -0.149 18.851 19.000 -0.001 0.000 0.818 109 A HN 0.457 8.608 8.150 0.001 0.000 0.445 110 N N -3.172 115.540 118.700 0.020 0.000 2.381 110 N HA -0.176 nan 4.740 nan 0.000 0.182 110 N C 0.096 175.624 175.510 0.029 0.000 1.025 110 N CA 1.949 55.012 53.050 0.021 0.000 0.888 110 N CB -0.161 38.335 38.487 0.015 0.000 0.965 110 N HN 0.201 8.591 8.380 0.015 0.000 0.438 111 S N -1.503 114.220 115.700 0.038 0.000 2.558 111 S HA 0.268 nan 4.470 nan 0.000 0.238 111 S C -1.846 172.798 174.600 0.074 0.000 1.183 111 S CA -0.372 57.856 58.200 0.048 0.000 1.185 111 S CB 0.654 63.877 63.200 0.038 0.000 1.003 111 S HN -0.540 7.858 8.310 0.036 -0.066 0.478 112 R N -0.309 120.247 120.500 0.094 0.000 2.534 112 R HA 0.749 nan 4.340 nan 0.000 0.301 112 R C -1.261 175.119 176.300 0.134 0.000 0.961 112 R CA -1.198 54.994 56.100 0.154 0.000 0.871 112 R CB 2.303 32.733 30.300 0.216 0.000 1.170 112 R HN -0.725 7.594 8.270 0.081 0.000 0.446 113 V N 3.863 123.795 119.914 0.030 0.000 2.769 113 V HA 0.457 nan 4.120 nan 0.000 0.312 113 V C -1.424 174.302 176.094 -0.613 0.000 1.058 113 V CA -1.987 60.220 62.300 -0.155 0.000 0.952 113 V CB 3.067 34.856 31.823 -0.056 0.000 1.019 113 V HN 0.738 8.842 8.190 0.051 0.116 0.445 114 S N 2.884 118.139 115.700 -0.741 0.000 2.532 114 S HA 0.757 nan 4.470 nan 0.000 0.301 114 S C -1.631 172.531 174.600 -0.730 0.000 1.083 114 S CA -1.894 55.613 58.200 -1.156 0.000 1.025 114 S CB 2.090 64.666 63.200 -1.039 0.000 1.056 114 S HN -0.101 7.940 8.310 -0.449 0.000 0.494 115 K N 4.673 124.602 120.400 -0.785 0.000 2.764 115 K HA 0.278 nan 4.320 nan 0.000 0.239 115 K C -1.971 174.396 176.600 -0.389 0.000 1.048 115 K CA -0.383 55.577 56.287 -0.545 0.000 1.057 115 K CB 1.645 33.792 32.500 -0.588 0.000 1.251 115 K HN 0.439 8.111 8.250 -0.964 0.000 0.524 116 N N 3.117 121.652 118.700 -0.274 0.000 2.441 116 N HA -0.075 nan 4.740 nan 0.000 0.251 116 N C 0.157 175.553 175.510 -0.189 0.000 1.242 116 N CA 0.933 53.868 53.050 -0.192 0.000 0.898 116 N CB 0.522 38.931 38.487 -0.129 0.000 1.100 116 N HN 0.068 8.290 8.380 -0.264 0.000 0.443 117 I N 1.534 121.956 120.570 -0.248 0.000 2.301 117 I HA -0.019 nan 4.170 nan 0.000 0.292 117 I C 0.094 175.975 176.117 -0.393 0.000 1.046 117 I CA -0.292 60.740 61.300 -0.447 0.000 1.282 117 I CB -0.064 37.545 38.000 -0.652 0.000 1.409 117 I HN 0.230 8.307 8.210 -0.222 0.000 0.484 118 N N 9.283 127.787 118.700 -0.326 0.000 2.482 118 N HA -0.087 nan 4.740 nan 0.000 0.220 118 N C -1.748 173.838 175.510 0.126 0.000 1.255 118 N CA 0.585 53.597 53.050 -0.062 0.000 0.850 118 N CB -0.799 37.716 38.487 0.048 0.000 1.127 118 N HN 0.558 8.751 8.380 -0.312 0.000 0.475 119 F N -7.591 112.463 119.950 0.173 0.000 2.741 119 F HA 0.217 nan 4.527 nan 0.000 0.311 119 F C -2.469 173.490 175.800 0.264 0.000 1.149 119 F CA -2.496 55.612 58.000 0.179 0.000 0.930 119 F CB 1.590 40.685 39.000 0.159 0.000 1.312 119 F HN -0.568 7.402 8.300 -0.356 0.117 0.450 120 D N -2.032 118.611 120.400 0.406 0.000 2.423 120 D HA 0.029 nan 4.640 nan 0.000 0.255 120 D C -0.319 175.960 176.300 -0.036 0.000 1.174 120 D CA -0.881 53.203 54.000 0.139 0.000 1.008 120 D CB 1.486 42.310 40.800 0.041 0.000 1.101 120 D HN -0.071 8.522 8.370 0.372 0.000 0.516 121 S N -3.812 111.498 115.700 -0.651 0.000 2.593 121 S HA -0.100 nan 4.470 nan 0.000 0.217 121 S C 0.350 174.696 174.600 -0.423 0.000 0.966 121 S CA 0.298 57.986 58.200 -0.853 0.000 0.914 121 S CB 0.584 62.970 63.200 -1.357 0.000 0.776 121 S HN -0.137 8.130 8.310 -0.626 -0.333 0.523 122 R N 1.983 122.342 120.500 -0.236 0.000 2.537 122 R HA -0.093 nan 4.340 nan 0.000 0.280 122 R C 1.031 177.263 176.300 -0.112 0.000 1.058 122 R CA 0.241 56.230 56.100 -0.185 0.000 1.057 122 R CB 0.434 30.698 30.300 -0.058 0.000 0.973 122 R HN -0.847 7.480 8.270 -0.164 -0.155 0.438 123 Y N 4.161 124.433 120.300 -0.046 0.000 2.114 123 Y HA -0.321 nan 4.550 nan 0.000 0.282 123 Y C 0.038 175.919 175.900 -0.030 0.000 1.165 123 Y CA 4.976 63.054 58.100 -0.037 0.000 1.148 123 Y CB -2.737 35.702 38.460 -0.035 0.000 0.972 123 Y HN 0.669 8.793 8.280 -0.260 0.000 0.504 124 P HA -0.142 nan 4.420 nan 0.000 0.218 124 P C 1.467 178.784 177.300 0.028 0.000 1.149 124 P CA 3.595 66.735 63.100 0.068 0.000 0.817 124 P CB -0.543 31.189 31.700 0.054 0.000 0.785 125 T N 1.233 115.799 114.554 0.021 0.000 2.812 125 T HA -0.168 nan 4.350 nan 0.000 0.264 125 T C 2.142 176.788 174.700 -0.089 0.000 1.042 125 T CA 4.843 66.933 62.100 -0.017 0.000 1.140 125 T CB -0.372 68.515 68.868 0.032 0.000 0.870 125 T HN -0.510 7.644 8.240 0.032 0.106 0.445 126 L N 0.703 121.911 121.223 -0.026 0.000 2.046 126 L HA -0.495 nan 4.340 nan 0.000 0.208 126 L C 1.929 178.770 176.870 -0.049 0.000 1.077 126 L CA 3.641 58.460 54.840 -0.035 0.000 0.747 126 L CB -0.522 41.605 42.059 0.115 0.000 0.896 126 L HN 0.001 8.250 8.230 0.032 0.000 0.432 127 E N -1.494 118.705 120.200 -0.002 0.000 2.106 127 E HA -0.401 nan 4.350 nan 0.000 0.192 127 E C 2.648 179.221 176.600 -0.044 0.000 0.984 127 E CA 3.571 59.960 56.400 -0.018 0.000 0.806 127 E CB -0.269 29.429 29.700 -0.003 0.000 0.750 127 E HN 0.463 8.846 8.360 0.038 0.000 0.458 128 S N -0.664 115.002 115.700 -0.056 0.000 2.387 128 S HA -0.136 nan 4.470 nan 0.000 0.226 128 S C 1.795 176.340 174.600 -0.091 0.000 1.026 128 S CA 3.206 61.370 58.200 -0.059 0.000 0.972 128 S CB -0.159 63.012 63.200 -0.047 0.000 0.814 128 S HN -0.450 7.829 8.310 -0.051 0.000 0.477 129 K N 1.562 121.861 120.400 -0.167 0.000 2.057 129 K HA -0.112 nan 4.320 nan 0.000 0.206 129 K C 1.545 178.073 176.600 -0.120 0.000 1.050 129 K CA 1.733 57.885 56.287 -0.225 0.000 0.935 129 K CB -0.163 32.009 32.500 -0.546 0.000 0.715 129 K HN -0.306 7.829 8.250 -0.191 0.000 0.439 130 A N -3.110 119.654 122.820 -0.093 0.000 2.168 130 A HA 0.006 nan 4.320 nan 0.000 0.215 130 A C 0.102 177.668 177.584 -0.032 0.000 1.152 130 A CA 0.889 52.901 52.037 -0.042 0.000 0.716 130 A CB 0.438 19.420 19.000 -0.031 0.000 0.794 130 A HN -0.107 7.977 8.150 -0.110 0.000 0.465 131 G N -3.927 104.851 108.800 -0.038 0.000 2.212 131 G HA2 -0.280 nan 3.960 nan 0.000 0.255 131 G HA3 -0.280 nan 3.960 nan 0.000 0.255 131 G C -0.415 174.470 174.900 -0.025 0.000 1.062 131 G CA 0.051 45.134 45.100 -0.027 0.000 0.815 131 G HN -0.747 7.309 8.290 -0.053 0.202 0.497 132 V N -7.900 111.996 119.914 -0.029 0.000 3.102 132 V HA 0.649 nan 4.120 nan 0.000 0.312 132 V C -1.436 174.643 176.094 -0.027 0.000 1.135 132 V CA -2.447 59.836 62.300 -0.029 0.000 1.022 132 V CB 1.843 33.644 31.823 -0.036 0.000 1.056 132 V HN -0.314 7.856 8.190 -0.033 0.000 0.436 133 K N -0.491 119.894 120.400 -0.025 0.000 2.243 133 K HA 0.013 nan 4.320 nan 0.000 0.201 133 K C -0.016 176.568 176.600 -0.026 0.000 1.051 133 K CA 1.727 58.002 56.287 -0.021 0.000 0.970 133 K CB 0.799 33.289 32.500 -0.018 0.000 0.755 133 K HN 0.274 8.746 8.250 -0.026 -0.238 0.465 134 S N -3.511 112.166 115.700 -0.038 0.000 2.537 134 S HA 0.287 nan 4.470 nan 0.000 0.270 134 S C -0.731 173.824 174.600 -0.075 0.000 1.142 134 S CA -1.607 56.561 58.200 -0.053 0.000 0.870 134 S CB 1.745 64.914 63.200 -0.051 0.000 1.112 134 S HN -0.786 7.647 8.310 -0.038 -0.145 0.466 135 R N 5.138 125.573 120.500 -0.110 0.000 2.328 135 R HA -0.109 nan 4.340 nan 0.000 0.207 135 R C 1.409 177.622 176.300 -0.145 0.000 1.056 135 R CA 2.482 58.498 56.100 -0.140 0.000 1.016 135 R CB -0.452 29.713 30.300 -0.225 0.000 0.872 135 R HN 0.294 8.700 8.270 -0.121 -0.209 0.471 136 S N 1.387 117.014 115.700 -0.120 0.000 2.481 136 S HA -0.126 nan 4.470 nan 0.000 0.231 136 S C 0.845 175.390 174.600 -0.092 0.000 0.996 136 S CA 2.609 60.746 58.200 -0.105 0.000 0.942 136 S CB -0.475 62.682 63.200 -0.073 0.000 0.768 136 S HN -0.235 7.943 8.310 -0.108 0.067 0.520 137 Q N -0.640 119.111 119.800 -0.081 0.000 2.451 137 Q HA -0.013 nan 4.340 nan 0.000 0.206 137 Q C -0.840 175.113 176.000 -0.079 0.000 0.947 137 Q CA 0.383 56.146 55.803 -0.067 0.000 0.937 137 Q CB 0.778 29.485 28.738 -0.051 0.000 1.025 137 Q HN -0.475 7.584 8.270 -0.081 0.162 0.511 138 V N 0.193 120.045 119.914 -0.103 0.000 2.350 138 V HA 0.070 nan 4.120 nan 0.000 0.276 138 V C -1.103 174.892 176.094 -0.166 0.000 1.028 138 V CA -0.983 61.250 62.300 -0.112 0.000 0.860 138 V CB 0.045 31.807 31.823 -0.101 0.000 0.990 138 V HN -0.677 7.253 8.190 -0.113 0.193 0.453 139 Q N 5.474 125.177 119.800 -0.160 0.000 2.352 139 Q HA 0.029 nan 4.340 nan 0.000 0.260 139 Q C -0.866 174.959 176.000 -0.291 0.000 0.976 139 Q CA 0.361 56.026 55.803 -0.231 0.000 0.881 139 Q CB 0.895 29.544 28.738 -0.148 0.000 1.235 139 Q HN 0.157 8.355 8.270 -0.119 0.000 0.419 140 L N 1.452 122.361 121.223 -0.523 0.000 2.358 140 L HA 0.755 nan 4.340 nan 0.000 0.268 140 L C -1.305 175.370 176.870 -0.325 0.000 1.032 140 L CA -1.015 53.529 54.840 -0.493 0.000 0.805 140 L CB 2.265 43.876 42.059 -0.746 0.000 1.253 140 L HN 0.647 8.417 8.230 -0.766 0.000 0.452 141 G N -3.312 105.409 108.800 -0.132 0.000 2.386 141 G HA2 0.018 nan 3.960 nan 0.000 0.302 141 G HA3 0.018 nan 3.960 nan 0.000 0.302 141 G C -0.149 174.676 174.900 -0.124 0.000 1.629 141 G CA 0.036 45.104 45.100 -0.054 0.000 0.917 141 G HN -0.525 7.687 8.290 -0.129 0.000 0.676 142 I N 1.921 122.345 120.570 -0.244 0.000 2.163 142 I HA -0.493 nan 4.170 nan 0.000 0.243 142 I C 1.446 177.474 176.117 -0.148 0.000 1.085 142 I CA 2.768 63.914 61.300 -0.258 0.000 1.347 142 I CB -0.729 36.957 38.000 -0.523 0.000 1.044 142 I HN 0.862 8.873 8.210 -0.333 0.000 0.408 143 Q N -0.610 119.103 119.800 -0.146 0.000 2.167 143 Q HA -0.293 nan 4.340 nan 0.000 0.202 143 Q C 2.465 178.425 176.000 -0.067 0.000 0.970 143 Q CA 2.961 58.708 55.803 -0.093 0.000 0.855 143 Q CB -1.768 26.921 28.738 -0.082 0.000 0.911 143 Q HN 0.419 8.579 8.270 -0.183 0.000 0.438 144 I N 0.457 120.986 120.570 -0.069 0.000 2.353 144 I HA -0.261 nan 4.170 nan 0.000 0.248 144 I C 1.863 177.962 176.117 -0.030 0.000 1.119 144 I CA 2.865 64.132 61.300 -0.054 0.000 1.417 144 I CB -0.418 37.540 38.000 -0.071 0.000 1.078 144 I HN -0.808 7.230 8.210 -0.086 0.120 0.421 145 L N -0.098 121.110 121.223 -0.026 0.000 2.093 145 L HA -0.372 nan 4.340 nan 0.000 0.208 145 L C 1.343 178.231 176.870 0.030 0.000 1.085 145 L CA 3.067 57.921 54.840 0.023 0.000 0.755 145 L CB -0.481 41.599 42.059 0.036 0.000 0.904 145 L HN 0.162 8.275 8.230 -0.050 0.087 0.435 146 D N -1.631 118.761 120.400 -0.013 0.000 2.117 146 D HA -0.322 nan 4.640 nan 0.000 0.198 146 D C 2.323 178.599 176.300 -0.041 0.000 0.982 146 D CA 3.795 57.776 54.000 -0.032 0.000 0.828 146 D CB 0.056 40.825 40.800 -0.052 0.000 0.967 146 D HN -0.131 8.129 8.370 -0.031 0.092 0.464 147 S N -1.387 114.290 115.700 -0.038 0.000 2.383 147 S HA -0.291 nan 4.470 nan 0.000 0.227 147 S C 2.441 177.010 174.600 -0.052 0.000 1.026 147 S CA 2.912 61.086 58.200 -0.043 0.000 0.981 147 S CB -0.102 63.075 63.200 -0.038 0.000 0.818 147 S HN -0.233 8.056 8.310 -0.036 0.000 0.472 148 N N 1.850 120.536 118.700 -0.024 0.000 2.270 148 N HA -0.214 nan 4.740 nan 0.000 0.181 148 N C 1.894 177.299 175.510 -0.175 0.000 1.016 148 N CA 3.366 56.400 53.050 -0.026 0.000 0.870 148 N CB 0.145 38.714 38.487 0.136 0.000 0.979 148 N HN -0.440 7.851 8.380 0.001 0.089 0.431 149 I N -0.296 120.184 120.570 -0.150 0.000 2.286 149 I HA -0.485 nan 4.170 nan 0.000 0.248 149 I C 1.467 177.423 176.117 -0.268 0.000 1.115 149 I CA 3.942 65.068 61.300 -0.289 0.000 1.392 149 I CB -0.272 37.647 38.000 -0.136 0.000 1.065 149 I HN -0.349 7.835 8.210 -0.045 0.000 0.418 150 G N -1.962 106.738 108.800 -0.166 0.000 2.443 150 G HA2 -0.289 nan 3.960 nan 0.000 0.219 150 G HA3 -0.289 nan 3.960 nan 0.000 0.219 150 G C 0.110 174.922 174.900 -0.146 0.000 1.131 150 G CA 1.788 46.811 45.100 -0.130 0.000 0.775 150 G HN -0.395 7.812 8.290 -0.127 0.007 0.547 151 K N -2.457 117.831 120.400 -0.187 0.000 2.366 151 K HA -0.080 nan 4.320 nan 0.000 0.198 151 K C 0.072 176.470 176.600 -0.337 0.000 1.044 151 K CA 1.610 57.784 56.287 -0.189 0.000 0.973 151 K CB -0.032 32.374 32.500 -0.156 0.000 0.767 151 K HN -0.817 7.178 8.250 -0.192 0.140 0.475 152 I N -3.775 116.486 120.570 -0.515 0.000 2.900 152 I HA 0.055 nan 4.170 nan 0.000 0.251 152 I C 0.853 176.722 176.117 -0.413 0.000 1.102 152 I CA -0.798 60.018 61.300 -0.807 0.000 1.457 152 I CB 0.849 38.167 38.000 -1.135 0.000 1.285 152 I HN -0.805 6.972 8.210 -0.466 0.154 0.459 153 S N -0.128 115.384 115.700 -0.314 0.000 2.673 153 S HA -0.368 nan 4.470 nan 0.000 0.308 153 S C 1.224 175.835 174.600 0.019 0.000 1.246 153 S CA 2.697 60.830 58.200 -0.112 0.000 1.077 153 S CB 0.175 63.307 63.200 -0.112 0.000 0.814 153 S HN -0.108 7.956 8.310 -0.409 0.000 0.503 154 G N 6.846 115.736 108.800 0.150 0.000 2.220 154 G HA2 -0.490 nan 3.960 nan 0.000 0.269 154 G HA3 -0.490 nan 3.960 nan 0.000 0.269 154 G C -0.717 174.369 174.900 0.310 0.000 0.977 154 G CA 0.880 46.136 45.100 0.259 0.000 0.634 154 G HN 0.170 8.849 8.290 0.171 -0.287 0.539 155 V N 2.495 122.552 119.914 0.238 0.000 2.521 155 V HA -0.166 nan 4.120 nan 0.000 0.286 155 V C 1.305 177.634 176.094 0.392 0.000 1.034 155 V CA 0.389 62.855 62.300 0.276 0.000 1.045 155 V CB -0.343 31.616 31.823 0.227 0.000 0.974 155 V HN -0.380 7.688 8.190 0.145 0.210 0.480 156 M N 5.628 125.433 119.600 0.342 0.000 2.115 156 M HA -0.331 nan 4.480 nan 0.000 0.258 156 M C 0.452 176.812 176.300 0.100 0.000 1.071 156 M CA 3.722 59.206 55.300 0.307 0.000 1.100 156 M CB 0.233 32.957 32.600 0.207 0.000 1.292 156 M HN 0.488 8.939 8.290 0.269 0.000 0.415 157 S N -1.867 113.877 115.700 0.073 0.000 2.548 157 S HA 0.293 nan 4.470 nan 0.000 0.276 157 S C -1.518 173.089 174.600 0.011 0.000 1.129 157 S CA -1.086 57.038 58.200 -0.126 0.000 0.931 157 S CB 1.264 64.403 63.200 -0.101 0.000 1.068 157 S HN -0.331 8.062 8.310 0.138 0.000 0.480 158 F N -0.997 118.968 119.950 0.024 0.000 2.629 158 F HA 0.278 nan 4.527 nan 0.000 0.316 158 F C -0.524 175.303 175.800 0.046 0.000 1.081 158 F CA -1.601 56.416 58.000 0.028 0.000 0.954 158 F CB 1.230 40.240 39.000 0.017 0.000 1.337 158 F HN -0.318 7.392 8.300 -0.983 0.000 0.474 159 T N 2.355 117.053 114.554 0.239 0.000 2.813 159 T HA 0.001 nan 4.350 nan 0.000 0.297 159 T C 0.803 175.654 174.700 0.251 0.000 1.036 159 T CA -0.317 61.882 62.100 0.165 0.000 1.044 159 T CB 0.869 69.810 68.868 0.123 0.000 0.993 159 T HN 0.293 8.691 8.240 0.263 0.000 0.535 160 E N 2.170 122.496 120.200 0.209 0.000 2.204 160 E HA -0.238 nan 4.350 nan 0.000 0.194 160 E C 2.262 178.987 176.600 0.208 0.000 0.989 160 E CA 2.566 59.150 56.400 0.306 0.000 0.824 160 E CB 0.064 29.936 29.700 0.287 0.000 0.756 160 E HN 0.260 8.709 8.360 0.147 0.000 0.477 161 K N -0.431 120.044 120.400 0.124 0.000 2.057 161 K HA -0.152 nan 4.320 nan 0.000 0.206 161 K C 2.038 178.701 176.600 0.105 0.000 1.050 161 K CA 3.431 59.760 56.287 0.070 0.000 0.935 161 K CB -0.210 32.318 32.500 0.047 0.000 0.715 161 K HN 0.085 8.377 8.250 0.120 0.030 0.439 162 T N 1.168 115.808 114.554 0.144 0.000 2.821 162 T HA -0.204 nan 4.350 nan 0.000 0.267 162 T C 2.000 176.789 174.700 0.148 0.000 1.046 162 T CA 4.072 66.246 62.100 0.124 0.000 1.139 162 T CB -0.729 68.216 68.868 0.128 0.000 0.871 162 T HN -0.034 8.224 8.240 0.163 0.080 0.454 163 E N 1.286 121.655 120.200 0.281 0.000 2.107 163 E HA -0.284 nan 4.350 nan 0.000 0.191 163 E C 1.636 178.457 176.600 0.368 0.000 0.982 163 E CA 2.850 59.457 56.400 0.345 0.000 0.809 163 E CB -0.097 29.950 29.700 0.578 0.000 0.756 163 E HN -0.442 8.032 8.360 0.349 0.095 0.459 164 A N -0.311 122.696 122.820 0.311 0.000 1.898 164 A HA -0.259 nan 4.320 nan 0.000 0.216 164 A C 2.144 179.796 177.584 0.115 0.000 1.181 164 A CA 3.324 55.478 52.037 0.193 0.000 0.620 164 A CB -0.889 18.096 19.000 -0.025 0.000 0.819 164 A HN 0.023 8.157 8.150 0.276 0.181 0.442 165 E N -0.862 119.392 120.200 0.089 0.000 2.085 165 E HA -0.385 nan 4.350 nan 0.000 0.194 165 E C 2.251 178.876 176.600 0.042 0.000 0.994 165 E CA 2.740 59.166 56.400 0.044 0.000 0.801 165 E CB -0.144 29.578 29.700 0.036 0.000 0.743 165 E HN -0.318 8.102 8.360 0.101 0.000 0.453 166 F N 1.413 121.332 119.950 -0.052 0.000 2.075 166 F HA -0.330 nan 4.527 nan 0.000 0.297 166 F C 1.235 176.994 175.800 -0.069 0.000 1.113 166 F CA 2.940 60.873 58.000 -0.111 0.000 1.218 166 F CB 0.103 38.966 39.000 -0.228 0.000 0.984 166 F HN -0.666 7.758 8.300 0.207 0.000 0.472 167 L N -1.175 119.835 121.223 -0.355 0.000 2.046 167 L HA -0.353 nan 4.340 nan 0.000 0.208 167 L C 2.422 179.197 176.870 -0.158 0.000 1.077 167 L CA 2.654 57.304 54.840 -0.317 0.000 0.747 167 L CB -1.460 40.666 42.059 0.112 0.000 0.896 167 L HN -0.217 8.018 8.230 0.009 0.000 0.432 168 L N -1.712 119.487 121.223 -0.040 0.000 2.012 168 L HA -0.486 nan 4.340 nan 0.000 0.210 168 L C 2.433 179.270 176.870 -0.054 0.000 1.073 168 L CA 3.734 58.584 54.840 0.016 0.000 0.748 168 L CB -0.509 41.553 42.059 0.005 0.000 0.891 168 L HN 0.195 8.418 8.230 -0.012 0.000 0.431 169 V N -1.750 118.091 119.914 -0.123 0.000 2.323 169 V HA -0.442 nan 4.120 nan 0.000 0.244 169 V C 1.802 177.818 176.094 -0.131 0.000 1.041 169 V CA 4.100 66.326 62.300 -0.125 0.000 1.025 169 V CB -1.022 30.737 31.823 -0.105 0.000 0.656 169 V HN -0.389 7.722 8.190 -0.132 0.000 0.451 170 A N -0.463 122.189 122.820 -0.281 0.000 1.877 170 A HA -0.344 nan 4.320 nan 0.000 0.216 170 A C 2.095 179.615 177.584 -0.106 0.000 1.186 170 A CA 3.387 55.267 52.037 -0.260 0.000 0.620 170 A CB -0.723 17.878 19.000 -0.665 0.000 0.822 170 A HN 0.028 7.913 8.150 -0.441 0.000 0.443 171 I N -2.120 118.391 120.570 -0.099 0.000 2.179 171 I HA -0.626 nan 4.170 nan 0.000 0.242 171 I C 2.066 178.211 176.117 0.047 0.000 1.088 171 I CA 4.151 65.447 61.300 -0.006 0.000 1.357 171 I CB -0.118 37.891 38.000 0.015 0.000 1.051 171 I HN 0.053 8.166 8.210 -0.161 0.000 0.409 172 Q N -1.436 118.401 119.800 0.062 0.000 2.119 172 Q HA -0.315 nan 4.340 nan 0.000 0.201 172 Q C 2.848 178.904 176.000 0.094 0.000 0.972 172 Q CA 3.036 58.883 55.803 0.073 0.000 0.847 172 Q CB 0.098 28.842 28.738 0.009 0.000 0.903 172 Q HN -0.663 7.628 8.270 0.036 0.000 0.433 173 M N -2.780 116.878 119.600 0.095 0.000 2.506 173 M HA -0.216 nan 4.480 nan 0.000 0.260 173 M C 1.050 177.502 176.300 0.254 0.000 1.104 173 M CA 2.849 58.266 55.300 0.196 0.000 1.112 173 M CB 0.316 33.017 32.600 0.168 0.000 1.401 173 M HN -0.214 8.105 8.290 0.049 0.000 0.473 174 V N -1.321 118.689 119.914 0.160 0.000 2.868 174 V HA -0.034 nan 4.120 nan 0.000 0.227 174 V C 1.484 177.586 176.094 0.013 0.000 1.136 174 V CA 3.051 65.436 62.300 0.141 0.000 1.206 174 V CB 0.258 32.195 31.823 0.190 0.000 0.997 174 V HN -0.214 7.903 8.190 0.107 0.138 0.505 175 S N 0.945 116.649 115.700 0.007 0.000 2.348 175 S HA -0.290 nan 4.470 nan 0.000 0.221 175 S C 2.002 176.544 174.600 -0.096 0.000 1.033 175 S CA 4.007 62.172 58.200 -0.058 0.000 1.010 175 S CB -0.399 62.767 63.200 -0.058 0.000 0.891 175 S HN -0.271 8.058 8.310 0.032 0.000 0.442 176 E N 0.130 120.324 120.200 -0.010 0.000 2.150 176 E HA -0.262 nan 4.350 nan 0.000 0.193 176 E C 2.247 178.920 176.600 0.123 0.000 0.985 176 E CA 2.558 59.002 56.400 0.073 0.000 0.814 176 E CB -0.570 29.221 29.700 0.153 0.000 0.752 176 E HN -0.189 8.186 8.360 0.026 0.000 0.466 177 A N -1.028 121.845 122.820 0.087 0.000 1.968 177 A HA -0.122 nan 4.320 nan 0.000 0.217 177 A C 1.796 179.362 177.584 -0.030 0.000 1.169 177 A CA 2.727 54.820 52.037 0.094 0.000 0.638 177 A CB -0.990 18.103 19.000 0.155 0.000 0.812 177 A HN -0.400 7.780 8.150 0.076 0.016 0.446 178 A N -2.147 120.596 122.820 -0.129 0.000 1.968 178 A HA -0.231 nan 4.320 nan 0.000 0.217 178 A C 2.555 180.019 177.584 -0.200 0.000 1.169 178 A CA 2.719 54.635 52.037 -0.201 0.000 0.638 178 A CB -0.732 18.125 19.000 -0.237 0.000 0.812 178 A HN -0.185 7.810 8.150 -0.113 0.087 0.446 179 R N -2.308 118.019 120.500 -0.288 0.000 2.093 179 R HA -0.106 nan 4.340 nan 0.000 0.224 179 R C 0.342 176.304 176.300 -0.564 0.000 1.101 179 R CA 2.857 58.622 56.100 -0.557 0.000 0.979 179 R CB 0.988 30.613 30.300 -1.125 0.000 0.877 179 R HN -0.537 7.472 8.270 -0.243 0.115 0.441 180 F N -3.248 116.690 119.950 -0.020 0.000 2.449 180 F HA 0.307 nan 4.527 nan 0.000 0.342 180 F C -0.241 175.613 175.800 0.089 0.000 1.127 180 F CA -1.684 56.364 58.000 0.081 0.000 0.975 180 F CB 1.183 40.263 39.000 0.133 0.000 1.146 180 F HN -0.230 8.093 8.300 0.039 0.000 0.444 181 K N 5.183 125.747 120.400 0.273 0.000 2.097 181 K HA -0.354 nan 4.320 nan 0.000 0.206 181 K C 1.767 178.490 176.600 0.205 0.000 1.049 181 K CA 2.553 58.950 56.287 0.184 0.000 0.933 181 K CB -0.393 32.201 32.500 0.157 0.000 0.717 181 K HN 0.269 8.612 8.250 0.279 0.074 0.442 182 Y N 0.512 120.921 120.300 0.181 0.000 2.128 182 Y HA -0.391 nan 4.550 nan 0.000 0.284 182 Y C 1.856 177.821 175.900 0.108 0.000 1.154 182 Y CA 3.913 62.084 58.100 0.118 0.000 1.149 182 Y CB -0.193 38.323 38.460 0.093 0.000 0.976 182 Y HN -0.693 7.853 8.280 0.466 0.014 0.505 183 I N -2.842 117.811 120.570 0.139 0.000 2.394 183 I HA -0.561 nan 4.170 nan 0.000 0.251 183 I C 1.783 177.947 176.117 0.078 0.000 1.136 183 I CA 3.285 64.627 61.300 0.070 0.000 1.425 183 I CB -0.480 37.641 38.000 0.202 0.000 1.079 183 I HN -0.189 8.237 8.210 0.360 0.000 0.425 184 E N 0.784 121.055 120.200 0.119 0.000 2.077 184 E HA -0.433 nan 4.350 nan 0.000 0.193 184 E C 2.255 178.917 176.600 0.104 0.000 0.989 184 E CA 3.721 60.227 56.400 0.177 0.000 0.800 184 E CB -0.214 29.554 29.700 0.113 0.000 0.746 184 E HN -0.357 7.986 8.360 0.140 0.101 0.452 185 N N -0.119 118.570 118.700 -0.019 0.000 2.166 185 N HA -0.283 nan 4.740 nan 0.000 0.186 185 N C 2.652 178.042 175.510 -0.199 0.000 1.019 185 N CA 2.902 55.894 53.050 -0.096 0.000 0.856 185 N CB -0.627 37.786 38.487 -0.122 0.000 0.993 185 N HN 0.017 8.386 8.380 -0.019 0.000 0.426 186 Q N -0.639 118.973 119.800 -0.313 0.000 2.124 186 Q HA -0.211 nan 4.340 nan 0.000 0.202 186 Q C 2.575 178.263 176.000 -0.520 0.000 0.977 186 Q CA 2.809 58.362 55.803 -0.417 0.000 0.850 186 Q CB -0.225 28.303 28.738 -0.349 0.000 0.901 186 Q HN -0.197 7.789 8.270 -0.335 0.084 0.429 187 V N -0.270 119.516 119.914 -0.213 0.000 2.307 187 V HA -0.307 nan 4.120 nan 0.000 0.245 187 V C 2.044 178.109 176.094 -0.050 0.000 1.045 187 V CA 3.804 66.026 62.300 -0.130 0.000 1.024 187 V CB -0.657 31.206 31.823 0.067 0.000 0.651 187 V HN -0.440 7.604 8.190 -0.062 0.108 0.449 188 K N -2.535 117.886 120.400 0.035 0.000 2.097 188 K HA -0.192 nan 4.320 nan 0.000 0.206 188 K C 2.946 179.533 176.600 -0.022 0.000 1.049 188 K CA 2.946 59.265 56.287 0.053 0.000 0.933 188 K CB -0.175 32.321 32.500 -0.007 0.000 0.717 188 K HN -0.173 8.098 8.250 0.034 0.000 0.442 189 T N 0.738 115.218 114.554 -0.123 0.000 2.915 189 T HA -0.153 nan 4.350 nan 0.000 0.269 189 T C -0.018 174.585 174.700 -0.162 0.000 1.071 189 T CA 3.806 65.820 62.100 -0.143 0.000 1.132 189 T CB -0.278 68.478 68.868 -0.186 0.000 0.878 189 T HN -0.035 8.105 8.240 -0.166 0.000 0.479 190 N N -1.347 117.186 118.700 -0.277 0.000 2.328 190 N HA 0.202 nan 4.740 nan 0.000 0.247 190 N C 0.511 175.955 175.510 -0.111 0.000 1.165 190 N CA -0.348 52.533 53.050 -0.281 0.000 0.873 190 N CB 0.165 38.234 38.487 -0.698 0.000 1.125 190 N HN -0.788 7.250 8.380 -0.357 0.128 0.513 191 F N 2.212 122.059 119.950 -0.172 0.000 2.120 191 F HA -0.408 nan 4.527 nan 0.000 0.300 191 F C -0.278 175.490 175.800 -0.053 0.000 1.095 191 F CA 4.458 62.392 58.000 -0.110 0.000 1.249 191 F CB 0.282 39.226 39.000 -0.093 0.000 0.995 191 F HN -0.821 7.381 8.300 0.121 0.170 0.480 192 N N -3.452 115.292 118.700 0.074 0.000 2.314 192 N HA -0.006 nan 4.740 nan 0.000 0.200 192 N C -1.133 174.370 175.510 -0.012 0.000 1.135 192 N CA 0.146 53.208 53.050 0.021 0.000 0.835 192 N CB 0.169 38.694 38.487 0.063 0.000 0.989 192 N HN 0.170 8.617 8.380 0.110 0.000 0.478 193 R N -2.668 117.823 120.500 -0.014 0.000 2.781 193 R HA 0.249 nan 4.340 nan 0.000 0.269 193 R C -2.177 174.163 176.300 0.066 0.000 1.025 193 R CA -1.687 54.420 56.100 0.013 0.000 0.914 193 R CB 1.826 32.138 30.300 0.021 0.000 1.236 193 R HN -0.467 7.707 8.270 -0.025 0.082 0.465 194 A N -1.092 121.769 122.820 0.070 0.000 2.327 194 A HA 0.446 nan 4.320 nan 0.000 0.283 194 A C -1.426 176.273 177.584 0.192 0.000 1.127 194 A CA -0.319 51.771 52.037 0.089 0.000 0.810 194 A CB 0.939 19.939 19.000 -0.001 0.000 1.066 194 A HN 0.157 8.330 8.150 0.038 0.000 0.492 195 F N -0.463 119.450 119.950 -0.061 0.000 2.626 195 F HA 0.382 nan 4.527 nan 0.000 0.311 195 F C -2.594 173.176 175.800 -0.049 0.000 1.088 195 F CA -1.933 56.036 58.000 -0.051 0.000 0.949 195 F CB 2.392 41.361 39.000 -0.052 0.000 1.322 195 F HN 0.395 8.666 8.300 -0.049 0.000 0.461 196 N N 1.608 120.297 118.700 -0.017 0.000 2.421 196 N HA 0.360 nan 4.740 nan 0.000 0.285 196 N C -2.376 173.113 175.510 -0.036 0.000 1.027 196 N CA -2.383 50.595 53.050 -0.120 0.000 0.918 196 N CB 0.119 38.578 38.487 -0.046 0.000 1.152 196 N HN 0.294 8.756 8.380 0.137 0.000 0.485 197 P HA 0.025 nan 4.420 nan 0.000 0.264 197 P C -1.887 175.435 177.300 0.036 0.000 1.193 197 P CA 0.099 63.193 63.100 -0.010 0.000 0.763 197 P CB 0.594 32.233 31.700 -0.100 0.000 0.810 198 N N 4.464 123.223 118.700 0.099 0.000 2.408 198 N HA 0.127 nan 4.740 nan 0.000 0.260 198 N C -0.657 174.880 175.510 0.045 0.000 1.242 198 N CA -1.954 51.140 53.050 0.073 0.000 0.959 198 N CB -0.654 37.893 38.487 0.100 0.000 1.201 198 N HN -0.128 8.347 8.380 0.158 0.000 0.511 199 P HA -0.318 nan 4.420 nan 0.000 0.218 199 P C 1.003 178.304 177.300 0.002 0.000 1.146 199 P CA 2.965 66.068 63.100 0.004 0.000 0.813 199 P CB 0.155 31.856 31.700 0.002 0.000 0.778 200 K N -1.582 118.822 120.400 0.007 0.000 2.076 200 K HA -0.150 nan 4.320 nan 0.000 0.204 200 K C 2.109 178.695 176.600 -0.024 0.000 1.051 200 K CA 3.056 59.312 56.287 -0.052 0.000 0.949 200 K CB 0.148 32.517 32.500 -0.218 0.000 0.726 200 K HN -0.520 7.858 8.250 0.032 -0.109 0.443 201 V N -1.206 118.780 119.914 0.120 0.000 2.427 201 V HA -0.290 nan 4.120 nan 0.000 0.248 201 V C 1.481 177.546 176.094 -0.048 0.000 1.051 201 V CA 3.574 65.933 62.300 0.098 0.000 1.048 201 V CB -0.914 31.007 31.823 0.164 0.000 0.666 201 V HN -0.277 8.293 8.190 0.174 -0.276 0.456 202 L N -1.187 120.005 121.223 -0.051 0.000 2.093 202 L HA -0.418 nan 4.340 nan 0.000 0.208 202 L C 2.248 179.081 176.870 -0.061 0.000 1.085 202 L CA 3.137 57.920 54.840 -0.094 0.000 0.755 202 L CB -1.144 40.855 42.059 -0.099 0.000 0.904 202 L HN -0.542 7.676 8.230 -0.020 0.000 0.435 203 N N -0.501 118.173 118.700 -0.043 0.000 2.142 203 N HA -0.261 nan 4.740 nan 0.000 0.186 203 N C 2.132 177.621 175.510 -0.036 0.000 1.023 203 N CA 3.113 56.153 53.050 -0.015 0.000 0.852 203 N CB 0.025 38.516 38.487 0.006 0.000 0.998 203 N HN -0.608 7.749 8.380 -0.039 0.000 0.424 204 L N -0.608 120.524 121.223 -0.153 0.000 2.042 204 L HA -0.362 nan 4.340 nan 0.000 0.210 204 L C 1.576 178.270 176.870 -0.293 0.000 1.076 204 L CA 3.028 57.626 54.840 -0.402 0.000 0.749 204 L CB -0.365 41.189 42.059 -0.842 0.000 0.893 204 L HN -0.019 8.122 8.230 -0.148 0.000 0.432 205 Q N -3.095 116.623 119.800 -0.136 0.000 2.084 205 Q HA -0.329 nan 4.340 nan 0.000 0.202 205 Q C 3.107 179.279 176.000 0.287 0.000 0.978 205 Q CA 3.039 58.939 55.803 0.162 0.000 0.844 205 Q CB -0.059 28.754 28.738 0.125 0.000 0.898 205 Q HN -0.382 7.780 8.270 -0.167 0.008 0.426 206 E N -3.024 117.289 120.200 0.188 0.000 2.358 206 E HA -0.178 nan 4.350 nan 0.000 0.195 206 E C 0.925 177.650 176.600 0.208 0.000 1.010 206 E CA 1.818 58.339 56.400 0.201 0.000 0.856 206 E CB 0.243 30.020 29.700 0.127 0.000 0.795 206 E HN -0.471 7.867 8.360 0.096 0.080 0.504 207 T N -7.116 107.573 114.554 0.224 0.000 3.182 207 T HA 0.419 nan 4.350 nan 0.000 0.277 207 T C 0.351 175.236 174.700 0.309 0.000 1.013 207 T CA -1.806 60.416 62.100 0.203 0.000 0.900 207 T CB -0.316 68.619 68.868 0.113 0.000 1.098 207 T HN -0.425 7.905 8.240 0.217 0.040 0.543 208 W N 3.467 124.930 121.300 0.272 0.000 2.321 208 W HA -0.430 nan 4.660 nan 0.000 0.306 208 W C 0.760 177.381 176.519 0.171 0.000 1.217 208 W CA 4.543 62.092 57.345 0.340 0.000 1.257 208 W CB -0.418 29.270 29.460 0.381 0.000 1.145 208 W HN -0.777 7.701 8.180 0.599 0.061 0.509 209 G N -3.700 105.103 108.800 0.005 0.000 2.418 209 G HA2 -0.450 nan 3.960 nan 0.000 0.217 209 G HA3 -0.450 nan 3.960 nan 0.000 0.217 209 G C 0.880 175.679 174.900 -0.169 0.000 1.158 209 G CA 1.624 46.578 45.100 -0.244 0.000 0.771 209 G HN 0.505 8.949 8.290 0.257 0.000 0.545 210 K N 1.341 121.715 120.400 -0.043 0.000 2.057 210 K HA -0.235 nan 4.320 nan 0.000 0.207 210 K C 2.123 178.697 176.600 -0.044 0.000 1.049 210 K CA 2.525 58.791 56.287 -0.035 0.000 0.931 210 K CB -0.118 32.385 32.500 0.005 0.000 0.714 210 K HN -0.462 7.805 8.250 0.027 0.000 0.440 211 I N -0.549 120.017 120.570 -0.007 0.000 2.226 211 I HA -0.540 nan 4.170 nan 0.000 0.245 211 I C 1.913 178.004 176.117 -0.044 0.000 1.100 211 I CA 3.930 65.237 61.300 0.011 0.000 1.374 211 I CB -0.222 37.864 38.000 0.144 0.000 1.057 211 I HN 0.146 8.381 8.210 0.042 0.000 0.413 212 S N 0.030 115.632 115.700 -0.163 0.000 2.368 212 S HA -0.314 nan 4.470 nan 0.000 0.225 212 S C 2.654 177.174 174.600 -0.132 0.000 1.030 212 S CA 4.226 62.295 58.200 -0.219 0.000 0.999 212 S CB -0.529 62.365 63.200 -0.510 0.000 0.844 212 S HN -0.061 8.110 8.310 -0.230 0.000 0.459 213 T N 4.390 118.858 114.554 -0.143 0.000 2.737 213 T HA -0.203 nan 4.350 nan 0.000 0.265 213 T C 1.481 176.179 174.700 -0.004 0.000 1.038 213 T CA 4.578 66.623 62.100 -0.093 0.000 1.144 213 T CB -0.397 68.407 68.868 -0.108 0.000 0.866 213 T HN -0.292 7.845 8.240 -0.172 0.000 0.434 214 A N 1.852 124.660 122.820 -0.021 0.000 1.883 214 A HA -0.286 nan 4.320 nan 0.000 0.217 214 A C 1.913 179.506 177.584 0.016 0.000 1.186 214 A CA 3.276 55.306 52.037 -0.012 0.000 0.624 214 A CB -0.849 18.128 19.000 -0.039 0.000 0.822 214 A HN -0.039 8.085 8.150 -0.045 0.000 0.444 215 I N -3.384 117.205 120.570 0.031 0.000 2.252 215 I HA -0.535 nan 4.170 nan 0.000 0.245 215 I C 1.268 177.496 176.117 0.185 0.000 1.102 215 I CA 3.877 65.226 61.300 0.081 0.000 1.385 215 I CB -0.088 37.964 38.000 0.087 0.000 1.064 215 I HN -0.243 7.975 8.210 0.013 0.000 0.414 216 H N -1.733 117.357 119.070 0.034 0.000 2.387 216 H HA -0.290 nan 4.556 nan 0.000 0.299 216 H C 0.959 176.296 175.328 0.014 0.000 1.090 216 H CA 3.153 59.201 56.048 0.001 0.000 1.332 216 H CB 0.599 30.308 29.762 -0.089 0.000 1.386 216 H HN -0.628 7.751 8.280 0.165 0.000 0.516 217 D N -1.906 118.547 120.400 0.088 0.000 2.348 217 D HA -0.043 nan 4.640 nan 0.000 0.211 217 D C -0.153 176.163 176.300 0.027 0.000 0.998 217 D CA 0.529 54.550 54.000 0.034 0.000 0.873 217 D CB 0.316 41.155 40.800 0.065 0.000 0.925 217 D HN -0.362 8.075 8.370 0.137 0.015 0.524 218 A N 0.143 123.006 122.820 0.072 0.000 2.531 218 A HA -0.118 nan 4.320 nan 0.000 0.236 218 A C -0.950 176.712 177.584 0.130 0.000 1.062 218 A CA 0.857 52.933 52.037 0.066 0.000 0.760 218 A CB 0.669 19.663 19.000 -0.011 0.000 0.995 218 A HN -0.617 7.432 8.150 0.095 0.158 0.501 219 K N 4.024 124.465 120.400 0.069 0.000 2.307 219 K HA 0.281 nan 4.320 nan 0.000 0.263 219 K C 0.048 176.695 176.600 0.078 0.000 0.973 219 K CA -1.252 55.080 56.287 0.076 0.000 0.846 219 K CB 1.562 34.076 32.500 0.024 0.000 1.100 219 K HN -0.030 8.235 8.250 0.025 0.000 0.438 220 N N 4.206 122.986 118.700 0.132 0.000 2.725 220 N HA -0.406 nan 4.740 nan 0.000 0.249 220 N C -0.193 175.345 175.510 0.047 0.000 1.103 220 N CA 0.897 54.009 53.050 0.102 0.000 0.707 220 N CB -1.470 37.042 38.487 0.043 0.000 1.043 220 N HN 0.906 9.385 8.380 0.164 0.000 0.553 221 G N -7.541 101.252 108.800 -0.011 0.000 2.179 221 G HA2 -0.411 nan 3.960 nan 0.000 0.260 221 G HA3 -0.411 nan 3.960 nan 0.000 0.260 221 G C -1.235 173.533 174.900 -0.220 0.000 0.977 221 G CA 0.267 45.181 45.100 -0.310 0.000 0.641 221 G HN -0.174 8.199 8.290 0.179 0.024 0.533 222 V N 1.700 121.547 119.914 -0.111 0.000 2.370 222 V HA 0.446 nan 4.120 nan 0.000 0.279 222 V C -0.459 175.588 176.094 -0.078 0.000 1.029 222 V CA -1.356 60.892 62.300 -0.087 0.000 0.870 222 V CB 0.461 32.255 31.823 -0.049 0.000 0.984 222 V HN -0.446 7.522 8.190 -0.057 0.188 0.451 223 L N 9.273 130.442 121.223 -0.091 0.000 2.483 223 L HA 0.044 nan 4.340 nan 0.000 0.276 223 L C -0.881 175.959 176.870 -0.048 0.000 1.213 223 L CA -0.593 54.203 54.840 -0.073 0.000 0.843 223 L CB -1.448 40.557 42.059 -0.090 0.000 1.107 223 L HN 0.001 8.168 8.230 -0.104 0.000 0.487 224 P HA -0.141 nan 4.420 nan 0.000 0.216 224 P C -1.626 175.655 177.300 -0.031 0.000 1.150 224 P CA 1.720 64.805 63.100 -0.025 0.000 0.843 224 P CB 0.417 32.106 31.700 -0.017 0.000 0.787 225 K N -5.260 115.116 120.400 -0.040 0.000 2.551 225 K HA 0.333 nan 4.320 nan 0.000 0.269 225 K C -2.870 173.695 176.600 -0.058 0.000 0.949 225 K CA -2.666 53.596 56.287 -0.042 0.000 0.849 225 K CB 0.483 32.962 32.500 -0.035 0.000 1.411 225 K HN -0.801 7.407 8.250 -0.045 0.015 0.432 226 P HA -0.051 nan 4.420 nan 0.000 0.260 226 P C -1.830 175.414 177.300 -0.094 0.000 1.172 226 P CA 0.436 63.488 63.100 -0.080 0.000 0.760 226 P CB 0.218 31.880 31.700 -0.063 0.000 0.773 227 L N 6.445 127.586 121.223 -0.136 0.000 2.264 227 L HA 0.273 nan 4.340 nan 0.000 0.289 227 L C -1.561 175.196 176.870 -0.189 0.000 1.044 227 L CA -0.995 53.753 54.840 -0.154 0.000 0.807 227 L CB 1.993 43.939 42.059 -0.188 0.000 1.192 227 L HN 0.477 8.612 8.230 -0.158 0.000 0.425 228 E N 6.230 126.354 120.200 -0.126 0.000 2.046 228 E HA 0.462 nan 4.350 nan 0.000 0.279 228 E C -0.800 175.747 176.600 -0.089 0.000 0.989 228 E CA -0.257 56.081 56.400 -0.103 0.000 0.798 228 E CB 0.007 29.678 29.700 -0.049 0.000 1.086 228 E HN 0.253 8.557 8.360 -0.093 0.000 0.399 229 L N 2.610 123.763 121.223 -0.118 0.000 2.464 229 L HA 0.443 nan 4.340 nan 0.000 0.264 229 L C -1.429 175.525 176.870 0.139 0.000 1.062 229 L CA -1.612 53.216 54.840 -0.019 0.000 0.935 229 L CB 3.612 45.595 42.059 -0.126 0.000 1.603 229 L HN 0.420 8.435 8.230 -0.194 0.098 0.528 230 V N -1.768 118.277 119.914 0.219 0.000 2.709 230 V HA 0.411 nan 4.120 nan 0.000 0.308 230 V C -1.167 175.031 176.094 0.174 0.000 1.062 230 V CA -2.175 60.230 62.300 0.175 0.000 0.901 230 V CB 2.315 34.182 31.823 0.074 0.000 1.003 230 V HN 0.102 8.425 8.190 0.220 0.000 0.425 231 D N 2.822 123.257 120.400 0.058 0.000 2.451 231 D HA 0.193 nan 4.640 nan 0.000 0.259 231 D C 1.273 177.488 176.300 -0.140 0.000 1.201 231 D CA -2.094 51.789 54.000 -0.194 0.000 1.028 231 D CB 1.336 41.913 40.800 -0.371 0.000 1.095 231 D HN 0.131 8.550 8.370 0.082 0.000 0.539 232 A N -2.177 120.534 122.820 -0.182 0.000 2.032 232 A HA -0.221 nan 4.320 nan 0.000 0.221 232 A C 1.106 178.673 177.584 -0.028 0.000 1.165 232 A CA 2.977 54.980 52.037 -0.057 0.000 0.645 232 A CB -0.524 18.474 19.000 -0.004 0.000 0.807 232 A HN 0.393 8.368 8.150 -0.292 0.000 0.453 233 S N -2.984 112.687 115.700 -0.049 0.000 2.527 233 S HA -0.072 nan 4.470 nan 0.000 0.222 233 S C 0.985 175.576 174.600 -0.015 0.000 0.985 233 S CA 0.535 58.719 58.200 -0.027 0.000 0.921 233 S CB 0.679 63.859 63.200 -0.034 0.000 0.772 233 S HN -0.630 7.762 8.310 -0.082 -0.131 0.529 234 G N 0.107 108.899 108.800 -0.013 0.000 2.144 234 G HA2 -0.381 nan 3.960 nan 0.000 0.218 234 G HA3 -0.381 nan 3.960 nan 0.000 0.218 234 G C -1.092 173.814 174.900 0.011 0.000 0.988 234 G CA -0.180 44.921 45.100 0.001 0.000 0.659 234 G HN -0.255 7.953 8.290 -0.025 0.067 0.522 235 A N 0.380 123.206 122.820 0.010 0.000 2.295 235 A HA 0.236 nan 4.320 nan 0.000 0.318 235 A C -1.143 176.479 177.584 0.064 0.000 1.134 235 A CA -1.333 50.719 52.037 0.026 0.000 0.827 235 A CB 1.734 20.742 19.000 0.013 0.000 1.136 235 A HN -0.441 7.919 8.150 -0.006 -0.214 0.493 236 K N 1.452 121.894 120.400 0.071 0.000 2.448 236 K HA -0.126 nan 4.320 nan 0.000 0.278 236 K C -1.064 175.648 176.600 0.186 0.000 1.009 236 K CA 0.715 57.062 56.287 0.101 0.000 0.995 236 K CB 0.549 33.085 32.500 0.060 0.000 0.917 236 K HN 0.290 8.570 8.250 0.050 0.000 0.481 237 W N 8.184 129.466 121.300 -0.031 0.000 2.453 237 W HA 0.238 nan 4.660 nan 0.000 0.310 237 W C -2.441 174.060 176.519 -0.029 0.000 1.000 237 W CA -2.690 54.634 57.345 -0.035 0.000 1.367 237 W CB 1.073 30.501 29.460 -0.052 0.000 1.269 237 W HN 0.633 8.849 8.180 0.219 0.096 0.418 238 I N 7.748 128.295 120.570 -0.039 0.000 2.352 238 I HA 0.356 nan 4.170 nan 0.000 0.290 238 I C -0.636 175.290 176.117 -0.319 0.000 1.036 238 I CA -1.744 59.447 61.300 -0.180 0.000 1.336 238 I CB -0.585 37.378 38.000 -0.062 0.000 1.407 238 I HN 0.166 8.453 8.210 0.128 0.000 0.497 239 V N 7.952 127.599 119.914 -0.446 0.000 2.483 239 V HA 0.323 nan 4.120 nan 0.000 0.295 239 V C -0.746 175.213 176.094 -0.224 0.000 1.035 239 V CA -1.265 60.788 62.300 -0.411 0.000 0.896 239 V CB 1.290 32.749 31.823 -0.607 0.000 0.986 239 V HN 0.822 8.759 8.190 -0.422 0.000 0.447 240 L N 4.085 125.219 121.223 -0.149 0.000 2.685 240 L HA 0.223 nan 4.340 nan 0.000 0.235 240 L C -0.619 176.188 176.870 -0.105 0.000 1.070 240 L CA 0.822 55.598 54.840 -0.106 0.000 0.888 240 L CB 1.718 43.735 42.059 -0.070 0.000 1.203 240 L HN -0.342 8.209 8.230 -0.129 -0.398 0.499 241 R N -3.781 116.655 120.500 -0.107 0.000 2.892 241 R HA 0.413 nan 4.340 nan 0.000 0.265 241 R C 0.751 176.965 176.300 -0.143 0.000 1.025 241 R CA -1.337 54.690 56.100 -0.121 0.000 0.982 241 R CB 2.852 33.096 30.300 -0.093 0.000 1.185 241 R HN -0.975 7.377 8.270 -0.101 -0.143 0.484 242 V N -2.779 117.007 119.914 -0.213 0.000 2.427 242 V HA -0.306 nan 4.120 nan 0.000 0.248 242 V C 1.163 177.183 176.094 -0.124 0.000 1.051 242 V CA 3.748 65.909 62.300 -0.232 0.000 1.048 242 V CB -0.519 30.997 31.823 -0.511 0.000 0.666 242 V HN 0.239 8.271 8.190 -0.263 0.000 0.456 243 D N -0.128 120.209 120.400 -0.104 0.000 2.182 243 D HA -0.228 nan 4.640 nan 0.000 0.201 243 D C 1.746 178.061 176.300 0.025 0.000 0.986 243 D CA 3.010 56.993 54.000 -0.028 0.000 0.847 243 D CB -0.583 40.204 40.800 -0.021 0.000 0.942 243 D HN 0.432 8.705 8.370 -0.138 0.014 0.467 244 E N -3.464 116.751 120.200 0.024 0.000 2.208 244 E HA -0.203 nan 4.350 nan 0.000 0.193 244 E C 0.487 177.195 176.600 0.180 0.000 0.988 244 E CA 1.919 58.382 56.400 0.105 0.000 0.828 244 E CB 0.494 30.236 29.700 0.070 0.000 0.763 244 E HN -0.547 7.674 8.360 -0.023 0.126 0.478 245 I N -2.887 117.733 120.570 0.082 0.000 4.032 245 I HA 0.089 nan 4.170 nan 0.000 0.313 245 I C 0.431 176.642 176.117 0.157 0.000 1.272 245 I CA -1.071 60.305 61.300 0.127 0.000 1.307 245 I CB 1.583 39.571 38.000 -0.020 0.000 1.155 245 I HN -0.669 7.413 8.210 0.016 0.137 0.431 246 K N 1.639 122.100 120.400 0.101 0.000 2.089 246 K HA -0.261 nan 4.320 nan 0.000 0.210 246 K C -0.693 175.991 176.600 0.140 0.000 1.048 246 K CA 5.682 62.033 56.287 0.108 0.000 0.926 246 K CB -1.892 30.649 32.500 0.068 0.000 0.714 246 K HN 0.211 8.496 8.250 0.058 0.000 0.448 247 P HA -0.170 nan 4.420 nan 0.000 0.218 247 P C 0.234 177.648 177.300 0.191 0.000 1.148 247 P CA 2.204 65.391 63.100 0.145 0.000 0.822 247 P CB -0.350 31.429 31.700 0.130 0.000 0.784 248 D N -4.161 116.387 120.400 0.247 0.000 2.349 248 D HA 0.107 nan 4.640 nan 0.000 0.215 248 D C -0.779 175.773 176.300 0.420 0.000 1.016 248 D CA 0.758 54.959 54.000 0.335 0.000 0.870 248 D CB 1.011 42.002 40.800 0.320 0.000 0.917 248 D HN -0.144 8.346 8.370 0.244 0.026 0.524 249 V N -0.432 119.671 119.914 0.315 0.000 2.417 249 V HA 0.328 nan 4.120 nan 0.000 0.291 249 V C -1.090 175.081 176.094 0.128 0.000 1.024 249 V CA -1.109 61.343 62.300 0.252 0.000 0.861 249 V CB 0.940 32.909 31.823 0.243 0.000 0.985 249 V HN -0.481 7.682 8.190 0.250 0.177 0.436 250 A N 7.850 130.697 122.820 0.046 0.000 1.993 250 A HA 0.325 nan 4.320 nan 0.000 0.207 250 A C -0.734 176.861 177.584 0.017 0.000 1.224 250 A CA 1.296 53.346 52.037 0.022 0.000 0.749 250 A CB 1.707 20.700 19.000 -0.012 0.000 0.884 250 A HN 0.879 8.917 8.150 -0.019 0.101 0.467 251 L N -2.569 118.657 121.223 0.005 0.000 2.408 251 L HA 0.366 nan 4.340 nan 0.000 0.268 251 L C -1.773 175.258 176.870 0.269 0.000 0.986 251 L CA -1.199 53.699 54.840 0.097 0.000 0.820 251 L CB 3.958 46.056 42.059 0.065 0.000 1.303 251 L HN -0.447 7.738 8.230 -0.076 0.000 0.411 252 L N 0.936 122.284 121.223 0.207 0.000 2.325 252 L HA 0.318 nan 4.340 nan 0.000 0.279 252 L C -1.184 175.710 176.870 0.040 0.000 1.054 252 L CA -1.420 53.482 54.840 0.103 0.000 0.804 252 L CB 1.339 43.412 42.059 0.024 0.000 1.200 252 L HN 0.468 8.787 8.230 0.150 0.000 0.436 253 N N 1.776 120.190 118.700 -0.477 0.000 2.453 253 N HA -0.106 nan 4.740 nan 0.000 0.253 253 N C -1.193 174.169 175.510 -0.246 0.000 1.252 253 N CA 0.156 52.830 53.050 -0.627 0.000 0.917 253 N CB 0.908 38.588 38.487 -1.345 0.000 1.117 253 N HN -0.141 7.735 8.380 -0.841 0.000 0.442 254 Y N 4.433 124.621 120.300 -0.187 0.000 2.632 254 Y HA -0.228 nan 4.550 nan 0.000 0.329 254 Y C -0.954 174.813 175.900 -0.221 0.000 1.174 254 Y CA 1.674 59.684 58.100 -0.151 0.000 1.469 254 Y CB 0.414 38.813 38.460 -0.101 0.000 1.242 254 Y HN -0.308 8.019 8.280 0.078 0.000 0.540 255 V N 9.380 128.657 119.914 -1.062 0.000 2.482 255 V HA 0.178 nan 4.120 nan 0.000 0.295 255 V C -0.291 175.051 176.094 -1.253 0.000 1.026 255 V CA -0.861 60.831 62.300 -1.014 0.000 0.856 255 V CB 2.210 33.491 31.823 -0.902 0.000 1.001 255 V HN -0.349 7.244 8.190 -0.994 0.000 0.424 256 G N 4.793 113.026 108.800 -0.945 0.000 2.491 256 G HA2 0.069 nan 3.960 nan 0.000 0.238 256 G HA3 0.069 nan 3.960 nan 0.000 0.238 256 G C -0.959 173.763 174.900 -0.296 0.000 1.277 256 G CA 0.112 44.908 45.100 -0.507 0.000 0.851 256 G HN 0.300 8.158 8.290 -0.719 0.000 0.573 257 G N -0.837 107.925 108.800 -0.063 0.000 2.541 257 G HA2 -0.222 nan 3.960 nan 0.000 0.686 257 G HA3 -0.222 nan 3.960 nan 0.000 0.686 257 G C -1.744 173.267 174.900 0.185 0.000 1.286 257 G CA -0.948 44.202 45.100 0.083 0.000 0.894 257 G HN -0.268 8.003 8.290 -0.032 0.000 0.575 258 S N -1.483 114.262 115.700 0.075 0.000 2.632 258 S HA 0.261 nan 4.470 nan 0.000 0.271 258 S C -0.736 173.709 174.600 -0.258 0.000 1.260 258 S CA -0.252 57.928 58.200 -0.035 0.000 1.010 258 S CB 1.475 64.644 63.200 -0.052 0.000 0.965 258 S HN 0.147 8.487 8.310 0.051 0.000 0.534 259 c N -2.236 116.175 118.600 -0.315 0.000 3.288 259 c HA 0.223 nan 4.570 nan 0.000 0.318 259 c C -1.394 172.483 174.090 -0.355 0.000 1.356 259 c CA -1.892 54.154 56.329 -0.471 0.000 1.359 259 c CB 3.533 45.649 42.510 -0.657 0.000 1.688 259 c HN -0.127 7.985 8.230 -0.196 0.000 0.467 260 Q N 1.630 121.153 119.800 -0.462 0.000 2.300 260 Q HA 0.036 nan 4.340 nan 0.000 0.262 260 Q C 1.302 176.967 176.000 -0.558 0.000 1.109 260 Q CA 0.073 55.576 55.803 -0.500 0.000 0.905 260 Q CB 0.781 29.142 28.738 -0.629 0.000 1.280 260 Q HN 0.495 8.472 8.270 -0.488 0.000 0.426 261 T N 3.311 117.682 114.554 -0.306 0.000 2.737 261 T HA -0.271 nan 4.350 nan 0.000 0.269 261 T C 0.129 174.719 174.700 -0.183 0.000 1.040 261 T CA 2.481 64.459 62.100 -0.204 0.000 1.142 261 T CB -0.212 68.588 68.868 -0.113 0.000 0.861 261 T HN 0.404 8.502 8.240 -0.237 0.000 0.456 262 T N 0.000 114.445 114.554 -0.181 0.000 3.816 262 T HA 0.000 nan 4.350 nan 0.000 0.228 262 T CA 0.000 62.054 62.100 -0.076 0.000 1.349 262 T CB 0.000 68.852 68.868 -0.026 0.000 0.612 262 T HN 0.000 8.106 8.240 -0.201 0.014 0.658