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 2z9i_1_A DATA FIRST_RESID 6 DATA SEQUENCE GSVEQVAAKV VPSVVXLETD LXXXXEEGSG IILSAEGLIL TNNHVIAAAA DATA SEQUENCE KXXXXXXPPK TTVTFSDGRT APFTVVGADP TSDIAVVRVQ GVSGLTPISL DATA SEQUENCE GSSSDLRVGQ PVLAIGSPLG LEGTVTTGIV SALNRPVSTX XXXXXXNTVL DATA SEQUENCE DAIQTDAAIN PGNSGGALVN XNAQLVGVNS AIATLXXXXX XXQSGSIGLG DATA SEQUENCE FAIPVDQAKR IADELISTGK ASHASLGVQV TNDKXTLGAK IVEVVAGGAA DATA SEQUENCE ANAGVPKGVV VTKVDDRPIN SADALVAAVR SKAPGATVAL TFQDPSGGSR DATA SEQUENCE TVQVTLGKA 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 6 G C 0.000 174.901 174.900 0.001 0.000 0.946 6 G CA 0.000 45.101 45.100 0.002 0.000 0.502 7 S N 0.209 115.910 115.700 0.001 0.000 2.600 7 S HA 0.376 4.845 4.470 -0.001 0.000 0.265 7 S C 1.856 176.457 174.600 0.001 0.000 1.325 7 S CA -0.036 58.165 58.200 0.001 0.000 1.002 7 S CB 1.658 64.859 63.200 0.001 0.000 0.921 7 S HN 0.271 nan 8.310 nan 0.000 0.554 8 V N 2.540 122.455 119.914 0.001 0.000 2.332 8 V HA -0.172 3.947 4.120 -0.001 0.000 0.248 8 V C 2.062 178.157 176.094 0.001 0.000 1.055 8 V CA 1.965 64.265 62.300 0.001 0.000 1.038 8 V CB -0.935 30.888 31.823 -0.000 0.000 0.651 8 V HN 0.758 nan 8.190 nan 0.000 0.450 9 E N 0.352 120.552 120.200 0.001 0.000 2.077 9 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 9 E C 2.556 179.158 176.600 0.003 0.000 0.989 9 E CA 1.728 58.130 56.400 0.002 0.000 0.800 9 E CB -0.529 29.172 29.700 0.002 0.000 0.746 9 E HN 0.740 nan 8.360 nan 0.000 0.452 10 Q N 0.620 120.421 119.800 0.003 0.000 2.079 10 Q HA -0.091 4.248 4.340 -0.001 0.000 0.200 10 Q C 2.450 178.452 176.000 0.004 0.000 0.974 10 Q CA 1.788 57.592 55.803 0.003 0.000 0.840 10 Q CB -1.112 27.627 28.738 0.002 0.000 0.898 10 Q HN 0.217 nan 8.270 nan 0.000 0.430 11 V N 0.984 120.900 119.914 0.003 0.000 2.295 11 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 11 V C 2.866 178.963 176.094 0.005 0.000 1.049 11 V CA 1.788 64.091 62.300 0.004 0.000 1.024 11 V CB -1.206 30.619 31.823 0.003 0.000 0.648 11 V HN 0.748 nan 8.190 nan 0.000 0.447 12 A N 0.180 123.003 122.820 0.004 0.000 1.883 12 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 12 A C 2.417 180.005 177.584 0.008 0.000 1.186 12 A CA 2.340 54.381 52.037 0.006 0.000 0.624 12 A CB -0.853 18.150 19.000 0.004 0.000 0.822 12 A HN 0.592 nan 8.150 nan 0.000 0.444 13 A N -0.424 122.400 122.820 0.007 0.000 1.969 13 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 13 A C 2.098 179.688 177.584 0.009 0.000 1.169 13 A CA 2.028 54.069 52.037 0.008 0.000 0.635 13 A CB -0.380 18.624 19.000 0.006 0.000 0.810 13 A HN 0.591 nan 8.150 nan 0.000 0.445 14 K N -0.620 119.784 120.400 0.008 0.000 2.103 14 K HA -0.010 4.309 4.320 -0.001 0.000 0.204 14 K C 1.493 178.099 176.600 0.011 0.000 1.052 14 K CA 1.564 57.855 56.287 0.008 0.000 0.945 14 K CB -0.093 32.411 32.500 0.006 0.000 0.722 14 K HN 0.188 nan 8.250 nan 0.000 0.443 15 V N 0.067 119.988 119.914 0.011 0.000 2.825 15 V HA -0.089 4.030 4.120 -0.001 0.000 0.246 15 V C 2.069 178.174 176.094 0.018 0.000 1.068 15 V CA 0.662 62.970 62.300 0.013 0.000 1.088 15 V CB 0.567 32.396 31.823 0.010 0.000 0.733 15 V HN 0.107 nan 8.190 nan 0.000 0.468 16 V N 0.972 120.897 119.914 0.018 0.000 2.317 16 V HA -0.202 3.917 4.120 -0.001 0.000 0.251 16 V C 0.041 176.157 176.094 0.038 0.000 1.065 16 V CA 2.698 65.012 62.300 0.023 0.000 1.049 16 V CB -1.528 30.307 31.823 0.019 0.000 0.651 16 V HN 0.510 nan 8.190 nan 0.000 0.450 17 P HA -0.070 nan 4.420 nan 0.000 0.220 17 P C 1.625 178.970 177.300 0.075 0.000 1.148 17 P CA 1.333 64.467 63.100 0.056 0.000 0.803 17 P CB -0.050 31.670 31.700 0.034 0.000 0.782 18 S N -1.330 114.403 115.700 0.054 0.000 2.603 18 S HA 0.079 4.548 4.470 -0.001 0.000 0.220 18 S C 0.726 175.358 174.600 0.054 0.000 0.967 18 S CA 0.215 58.447 58.200 0.055 0.000 0.920 18 S CB -0.243 62.977 63.200 0.032 0.000 0.773 18 S HN -0.081 nan 8.310 nan 0.000 0.529 19 V N 1.104 121.049 119.914 0.050 0.000 2.628 19 V HA 0.620 4.739 4.120 -0.001 0.000 0.306 19 V C -0.018 176.085 176.094 0.015 0.000 1.045 19 V CA -0.544 61.769 62.300 0.022 0.000 0.905 19 V CB 1.937 33.764 31.823 0.008 0.000 0.997 19 V HN -0.003 nan 8.190 nan 0.000 0.436 23 E N 0.891 121.177 120.200 0.144 0.000 2.248 23 E HA 0.641 4.991 4.350 -0.001 0.000 0.267 23 E C -1.280 175.392 176.600 0.120 0.000 0.877 23 E CA -0.680 55.779 56.400 0.099 0.000 0.759 23 E CB 2.845 32.567 29.700 0.037 0.000 1.182 23 E HN 0.433 nan 8.360 nan 0.000 0.418 24 T N 1.976 116.581 114.554 0.085 0.000 2.791 24 T HA 0.134 4.483 4.350 -0.001 0.000 0.288 24 T C -0.885 173.816 174.700 0.001 0.000 0.999 24 T CA -0.711 61.408 62.100 0.031 0.000 0.952 24 T CB 0.747 69.667 68.868 0.087 0.000 0.938 24 T HN 0.306 nan 8.240 nan 0.000 0.444 25 D N 4.109 124.490 120.400 -0.031 0.000 2.339 25 D HA 0.445 5.085 4.640 -0.001 0.000 0.256 25 D C 1.026 177.315 176.300 -0.017 0.000 1.214 25 D CA 0.421 54.407 54.000 -0.023 0.000 0.877 25 D CB 0.311 41.090 40.800 -0.033 0.000 1.111 25 D HN 0.777 nan 8.370 nan 0.000 0.478 32 E N 2.778 122.995 120.200 0.029 0.000 2.234 32 E HA 0.768 5.117 4.350 -0.001 0.000 0.266 32 E C -0.817 175.784 176.600 0.001 0.000 0.877 32 E CA -0.542 55.868 56.400 0.017 0.000 0.758 32 E CB 1.556 31.264 29.700 0.014 0.000 1.170 32 E HN 0.631 nan 8.360 nan 0.000 0.415 33 G N 1.856 110.641 108.800 -0.025 0.000 2.772 33 G HA2 0.517 4.476 3.960 -0.001 0.000 0.284 33 G HA3 0.517 4.476 3.960 -0.001 0.000 0.284 33 G C -1.151 173.710 174.900 -0.066 0.000 1.217 33 G CA -0.359 44.712 45.100 -0.048 0.000 0.831 33 G HN 0.456 nan 8.290 nan 0.000 0.523 34 S N -1.901 113.747 115.700 -0.086 0.000 2.671 34 S HA 0.921 5.390 4.470 -0.001 0.000 0.299 34 S C -0.147 174.381 174.600 -0.120 0.000 1.116 34 S CA -0.068 58.080 58.200 -0.087 0.000 0.912 34 S CB 1.861 65.028 63.200 -0.055 0.000 1.130 34 S HN 1.486 nan 8.310 nan 0.000 0.501 35 G N -0.090 108.641 108.800 -0.115 0.000 2.684 35 G HA2 0.717 4.677 3.960 -0.001 0.000 0.290 35 G HA3 0.717 4.677 3.960 -0.001 0.000 0.290 35 G C -1.951 172.904 174.900 -0.074 0.000 1.425 35 G CA -0.644 44.384 45.100 -0.121 0.000 0.822 35 G HN 0.599 nan 8.290 nan 0.000 0.482 36 I N 0.599 121.134 120.570 -0.058 0.000 2.466 36 I HA 0.333 4.502 4.170 -0.001 0.000 0.289 36 I C -0.235 175.878 176.117 -0.007 0.000 1.026 36 I CA -0.641 60.646 61.300 -0.022 0.000 1.078 36 I CB 2.281 40.271 38.000 -0.017 0.000 1.249 36 I HN 0.269 nan 8.210 nan 0.000 0.429 37 I N 6.515 127.101 120.570 0.026 0.000 2.581 37 I HA 0.025 4.194 4.170 -0.001 0.000 0.285 37 I C 1.054 177.186 176.117 0.026 0.000 1.129 37 I CA 0.270 61.598 61.300 0.046 0.000 1.397 37 I CB 0.495 38.548 38.000 0.088 0.000 1.399 37 I HN 0.624 nan 8.210 nan 0.000 0.537 38 L N 4.862 126.096 121.223 0.018 0.000 2.253 38 L HA 0.073 4.412 4.340 -0.001 0.000 0.205 38 L C 0.962 177.840 176.870 0.014 0.000 1.078 38 L CA 0.526 55.373 54.840 0.012 0.000 0.805 38 L CB -0.205 41.857 42.059 0.005 0.000 0.963 38 L HN 0.727 nan 8.230 nan 0.000 0.459 39 S N -1.776 113.935 115.700 0.018 0.000 2.570 39 S HA 0.608 5.077 4.470 -0.001 0.000 0.286 39 S C 0.474 175.084 174.600 0.016 0.000 1.099 39 S CA -0.246 57.962 58.200 0.014 0.000 0.913 39 S CB 2.211 65.419 63.200 0.013 0.000 1.085 39 S HN 0.058 nan 8.310 nan 0.000 0.480 40 A N 1.093 123.917 122.820 0.007 0.000 2.019 40 A HA 0.165 4.485 4.320 -0.001 0.000 0.219 40 A C 2.106 179.688 177.584 -0.003 0.000 1.164 40 A CA 1.760 53.795 52.037 -0.003 0.000 0.644 40 A CB -1.635 17.359 19.000 -0.010 0.000 0.805 40 A HN 1.283 nan 8.150 nan 0.000 0.449 41 E N -1.362 118.841 120.200 0.005 0.000 2.478 41 E HA 0.277 4.626 4.350 -0.001 0.000 0.198 41 E C 1.535 178.148 176.600 0.022 0.000 1.046 41 E CA 1.307 57.712 56.400 0.008 0.000 0.870 41 E CB -1.061 28.644 29.700 0.009 0.000 0.818 41 E HN 1.888 nan 8.360 nan 0.000 0.527 42 G N -0.986 107.834 108.800 0.033 0.000 2.183 42 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.168 42 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.168 42 G C 0.262 175.203 174.900 0.067 0.000 1.008 42 G CA -0.062 45.077 45.100 0.064 0.000 0.677 42 G HN 0.435 nan 8.290 nan 0.000 0.498 43 L N 1.012 122.261 121.223 0.043 0.000 2.380 43 L HA 0.638 4.977 4.340 -0.001 0.000 0.273 43 L C 0.493 177.375 176.870 0.020 0.000 1.138 43 L CA -0.242 54.614 54.840 0.027 0.000 0.832 43 L CB 1.009 43.077 42.059 0.016 0.000 1.124 43 L HN 0.101 nan 8.230 nan 0.000 0.454 44 I N 3.944 124.509 120.570 -0.009 0.000 2.499 44 I HA 0.246 4.416 4.170 -0.001 0.000 0.288 44 I C -0.636 175.437 176.117 -0.074 0.000 1.048 44 I CA -0.667 60.608 61.300 -0.041 0.000 1.062 44 I CB 2.206 40.158 38.000 -0.080 0.000 1.238 44 I HN 0.345 nan 8.210 nan 0.000 0.426 45 L N 6.197 127.384 121.223 -0.060 0.000 2.350 45 L HA 0.664 5.003 4.340 -0.001 0.000 0.275 45 L C 0.050 176.863 176.870 -0.094 0.000 1.099 45 L CA 0.971 55.773 54.840 -0.063 0.000 0.808 45 L CB 1.401 43.439 42.059 -0.035 0.000 1.149 45 L HN 0.751 nan 8.230 nan 0.000 0.442 46 T N 2.602 117.094 114.554 -0.104 0.000 2.665 46 T HA 0.416 4.765 4.350 -0.001 0.000 0.303 46 T C -0.919 173.718 174.700 -0.106 0.000 1.334 46 T CA -0.737 61.285 62.100 -0.129 0.000 1.011 46 T CB 0.808 69.551 68.868 -0.207 0.000 1.573 46 T HN 0.743 nan 8.240 nan 0.000 0.492 47 N N 1.522 120.136 118.700 -0.142 0.000 2.515 47 N HA 0.248 4.988 4.740 -0.001 0.000 0.279 47 N C 0.978 176.401 175.510 -0.145 0.000 1.164 47 N CA -0.502 52.472 53.050 -0.126 0.000 0.982 47 N CB 0.748 39.120 38.487 -0.191 0.000 1.170 47 N HN 0.620 nan 8.380 nan 0.000 0.474 48 N N 1.168 119.845 118.700 -0.038 0.000 2.069 48 N HA -0.264 4.475 4.740 -0.001 0.000 0.191 48 N C 1.677 177.184 175.510 -0.006 0.000 1.031 48 N CA 1.531 54.578 53.050 -0.006 0.000 0.852 48 N CB -0.080 38.434 38.487 0.045 0.000 1.018 48 N HN 0.667 nan 8.380 nan 0.000 0.423 49 H N -1.125 117.946 119.070 0.001 0.000 2.521 49 H HA 0.027 4.582 4.556 -0.001 0.000 0.286 49 H C 1.593 176.927 175.328 0.010 0.000 1.034 49 H CA 1.064 57.117 56.048 0.007 0.000 1.278 49 H CB -0.283 29.482 29.762 0.005 0.000 1.386 49 H HN 0.139 nan 8.280 nan 0.000 0.567 50 V N 1.917 121.539 119.914 -0.486 0.000 2.453 50 V HA -0.178 3.942 4.120 -0.001 0.000 0.247 50 V C 2.253 178.293 176.094 -0.091 0.000 1.048 50 V CA 1.712 63.831 62.300 -0.302 0.000 1.049 50 V CB -0.351 31.269 31.823 -0.339 0.000 0.672 50 V HN 0.556 nan 8.190 nan 0.000 0.457 51 I N -1.851 118.678 120.570 -0.069 0.000 4.025 51 I HA 0.545 4.714 4.170 -0.001 0.000 0.336 51 I C 1.903 178.069 176.117 0.082 0.000 1.390 51 I CA 0.450 61.778 61.300 0.045 0.000 1.099 51 I CB -0.538 37.445 38.000 -0.029 0.000 1.049 51 I HN -0.050 nan 8.210 nan 0.000 0.394 52 A N 1.864 124.716 122.820 0.053 0.000 1.892 52 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 52 A C 2.573 180.193 177.584 0.061 0.000 1.188 52 A CA 2.451 54.523 52.037 0.059 0.000 0.631 52 A CB -1.153 17.885 19.000 0.063 0.000 0.822 52 A HN 0.602 nan 8.150 nan 0.000 0.447 53 A N -0.415 122.443 122.820 0.062 0.000 1.940 53 A HA 0.121 4.440 4.320 -0.001 0.000 0.219 53 A C 2.426 180.038 177.584 0.047 0.000 1.176 53 A CA 2.179 54.245 52.037 0.049 0.000 0.631 53 A CB -0.918 18.109 19.000 0.045 0.000 0.814 53 A HN 1.201 nan 8.150 nan 0.000 0.446 54 A N -1.177 121.691 122.820 0.080 0.000 2.119 54 A HA 0.373 4.693 4.320 -0.001 0.000 0.217 54 A C 2.152 179.781 177.584 0.075 0.000 1.153 54 A CA 1.700 53.779 52.037 0.070 0.000 0.692 54 A CB -0.431 18.663 19.000 0.156 0.000 0.799 54 A HN 0.961 nan 8.150 nan 0.000 0.458 55 A N -1.698 121.169 122.820 0.079 0.000 2.013 55 A HA 0.574 4.894 4.320 -0.001 0.000 0.204 55 A C 1.266 178.875 177.584 0.043 0.000 1.262 55 A CA 1.564 53.640 52.037 0.065 0.000 0.800 55 A CB -0.034 19.007 19.000 0.069 0.000 0.909 55 A HN 0.723 nan 8.150 nan 0.000 0.472 64 P HA 0.117 nan 4.420 nan 0.000 0.266 64 P C -0.223 177.011 177.300 -0.111 0.000 1.195 64 P CA -0.076 62.983 63.100 -0.067 0.000 0.768 64 P CB 1.560 33.226 31.700 -0.057 0.000 0.838 65 K N 1.618 121.958 120.400 -0.099 0.000 2.350 65 K HA 0.247 4.566 4.320 -0.001 0.000 0.279 65 K C -0.081 176.406 176.600 -0.189 0.000 1.027 65 K CA -0.149 56.063 56.287 -0.124 0.000 0.969 65 K CB 0.373 32.825 32.500 -0.079 0.000 0.954 65 K HN 0.709 nan 8.250 nan 0.000 0.474 66 T N -0.012 114.361 114.554 -0.302 0.000 2.876 66 T HA 0.486 4.835 4.350 -0.001 0.000 0.289 66 T C -0.765 173.752 174.700 -0.304 0.000 1.014 66 T CA -0.780 61.016 62.100 -0.505 0.000 0.986 66 T CB 1.805 69.826 68.868 -1.410 0.000 1.021 66 T HN 0.415 nan 8.240 nan 0.000 0.458 67 T N 1.883 116.378 114.554 -0.098 0.000 3.011 67 T HA 0.504 4.853 4.350 -0.001 0.000 0.303 67 T C -0.591 174.171 174.700 0.104 0.000 0.997 67 T CA -0.667 61.439 62.100 0.010 0.000 1.007 67 T CB 1.480 70.343 68.868 -0.008 0.000 1.017 67 T HN 0.685 nan 8.240 nan 0.000 0.443 68 V N 3.621 123.558 119.914 0.038 0.000 2.383 68 V HA 0.466 4.585 4.120 -0.001 0.000 0.275 68 V C 0.281 176.142 176.094 -0.387 0.000 1.036 68 V CA -0.486 61.693 62.300 -0.201 0.000 0.889 68 V CB 1.395 33.019 31.823 -0.332 0.000 0.985 68 V HN 1.009 nan 8.190 nan 0.000 0.459 69 T N 6.148 120.481 114.554 -0.368 0.000 2.756 69 T HA 0.582 4.932 4.350 -0.001 0.000 0.290 69 T C -0.376 174.132 174.700 -0.320 0.000 0.985 69 T CA -0.093 61.855 62.100 -0.253 0.000 0.955 69 T CB 0.315 69.130 68.868 -0.090 0.000 0.930 69 T HN 0.271 nan 8.240 nan 0.000 0.451 70 F N 1.585 121.546 119.950 0.019 0.000 2.371 70 F HA 0.242 4.768 4.527 -0.001 0.000 0.329 70 F C 2.150 177.956 175.800 0.009 0.000 1.107 70 F CA -0.682 57.326 58.000 0.012 0.000 1.137 70 F CB 0.885 39.892 39.000 0.013 0.000 1.214 70 F HN 0.633 nan 8.300 nan 0.000 0.536 71 S N -0.745 115.069 115.700 0.190 0.000 2.462 71 S HA -0.234 4.235 4.470 -0.001 0.000 0.243 71 S C 1.428 176.086 174.600 0.098 0.000 1.003 71 S CA 1.577 59.840 58.200 0.104 0.000 0.970 71 S CB -0.446 62.802 63.200 0.080 0.000 0.762 71 S HN 0.713 nan 8.310 nan 0.000 0.510 72 D N 1.471 121.952 120.400 0.136 0.000 2.218 72 D HA 0.120 4.760 4.640 -0.001 0.000 0.204 72 D C 1.806 178.157 176.300 0.086 0.000 0.976 72 D CA 1.478 55.536 54.000 0.096 0.000 0.853 72 D CB -0.511 40.349 40.800 0.099 0.000 0.939 72 D HN 0.634 nan 8.370 nan 0.000 0.481 73 G N -0.198 108.666 108.800 0.107 0.000 2.345 73 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.218 73 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.218 73 G C 0.516 175.486 174.900 0.117 0.000 1.058 73 G CA 0.033 45.184 45.100 0.085 0.000 0.632 73 G HN 0.341 nan 8.290 nan 0.000 0.508 74 R N 1.900 122.496 120.500 0.159 0.000 2.697 74 R HA 0.412 4.751 4.340 -0.001 0.000 0.265 74 R C 0.782 177.286 176.300 0.340 0.000 1.009 74 R CA 1.373 57.598 56.100 0.208 0.000 1.099 74 R CB 0.199 30.594 30.300 0.159 0.000 0.965 74 R HN 0.587 nan 8.270 nan 0.000 0.428 75 T N -1.707 113.002 114.554 0.259 0.000 2.916 75 T HA 0.812 5.161 4.350 -0.001 0.000 0.292 75 T C -0.835 174.025 174.700 0.267 0.000 1.064 75 T CA -0.915 61.315 62.100 0.217 0.000 1.011 75 T CB 2.291 71.211 68.868 0.087 0.000 1.152 75 T HN 0.678 nan 8.240 nan 0.000 0.510 76 A N 1.746 124.694 122.820 0.213 0.000 2.589 76 A HA 0.835 5.154 4.320 -0.001 0.000 0.296 76 A C -3.169 174.482 177.584 0.113 0.000 1.062 76 A CA -1.691 50.469 52.037 0.206 0.000 0.686 76 A CB 1.293 20.511 19.000 0.364 0.000 1.282 76 A HN 0.708 nan 8.150 nan 0.000 0.404 77 P HA 0.517 nan 4.420 nan 0.000 0.274 77 P C -0.906 176.440 177.300 0.077 0.000 1.231 77 P CA 0.028 63.122 63.100 -0.009 0.000 0.790 77 P CB 0.423 32.095 31.700 -0.047 0.000 0.951 78 F N -1.016 118.935 119.950 0.002 0.000 2.492 78 F HA 0.694 5.221 4.527 -0.001 0.000 0.327 78 F C -0.126 175.676 175.800 0.003 0.000 1.079 78 F CA -1.180 56.822 58.000 0.004 0.000 0.967 78 F CB 1.185 40.177 39.000 -0.015 0.000 1.169 78 F HN 0.255 nan 8.300 nan 0.000 0.472 79 T N 2.760 117.479 114.554 0.274 0.000 2.795 79 T HA 0.546 4.895 4.350 -0.001 0.000 0.282 79 T C -0.609 174.262 174.700 0.286 0.000 0.980 79 T CA -0.582 61.640 62.100 0.204 0.000 1.012 79 T CB 0.874 69.803 68.868 0.101 0.000 0.936 79 T HN 0.708 nan 8.240 nan 0.000 0.457 80 V N 6.190 126.260 119.914 0.260 0.000 2.540 80 V HA 0.048 4.167 4.120 -0.001 0.000 0.297 80 V C 1.465 177.612 176.094 0.088 0.000 1.024 80 V CA 0.083 62.481 62.300 0.163 0.000 1.105 80 V CB 0.923 32.831 31.823 0.142 0.000 0.938 80 V HN 0.932 nan 8.190 nan 0.000 0.482 81 V N 3.771 123.717 119.914 0.054 0.000 2.685 81 V HA 0.417 4.536 4.120 -0.001 0.000 0.244 81 V C 0.996 177.106 176.094 0.027 0.000 1.054 81 V CA 1.382 63.703 62.300 0.036 0.000 1.076 81 V CB 0.116 31.953 31.823 0.024 0.000 0.725 81 V HN 1.042 nan 8.190 nan 0.000 0.467 82 G N -0.962 107.851 108.800 0.022 0.000 2.596 82 G HA2 0.651 4.610 3.960 -0.001 0.000 0.296 82 G HA3 0.651 4.610 3.960 -0.001 0.000 0.296 82 G C -1.696 173.215 174.900 0.018 0.000 1.513 82 G CA 0.136 45.248 45.100 0.020 0.000 0.851 82 G HN 0.476 nan 8.290 nan 0.000 0.548 83 A N 0.676 123.512 122.820 0.025 0.000 2.381 83 A HA 0.735 5.054 4.320 -0.001 0.000 0.299 83 A C -1.463 176.147 177.584 0.043 0.000 1.049 83 A CA -0.534 51.520 52.037 0.027 0.000 0.715 83 A CB 2.103 21.121 19.000 0.031 0.000 1.222 83 A HN 0.637 nan 8.150 nan 0.000 0.428 84 D N 3.544 123.974 120.400 0.050 0.000 2.462 84 D HA 0.485 5.125 4.640 -0.001 0.000 0.249 84 D C -1.887 174.452 176.300 0.064 0.000 1.117 84 D CA -1.765 52.286 54.000 0.085 0.000 0.900 84 D CB 1.570 42.446 40.800 0.125 0.000 1.039 84 D HN 0.145 nan 8.370 nan 0.000 0.516 85 P HA -0.158 nan 4.420 nan 0.000 0.216 85 P C 1.320 178.614 177.300 -0.010 0.000 1.150 85 P CA 1.402 64.517 63.100 0.026 0.000 0.843 85 P CB 0.125 31.838 31.700 0.022 0.000 0.787 86 T N -3.897 110.620 114.554 -0.061 0.000 2.985 86 T HA -0.049 4.300 4.350 -0.001 0.000 0.266 86 T C 1.891 176.507 174.700 -0.140 0.000 1.076 86 T CA 1.260 63.262 62.100 -0.163 0.000 1.135 86 T CB -1.041 67.606 68.868 -0.369 0.000 0.890 86 T HN 0.170 nan 8.240 nan 0.000 0.480 87 S N 0.927 116.585 115.700 -0.070 0.000 2.478 87 S HA 0.068 4.538 4.470 -0.001 0.000 0.222 87 S C 0.928 175.538 174.600 0.015 0.000 1.008 87 S CA 0.741 58.936 58.200 -0.009 0.000 0.928 87 S CB -0.554 62.681 63.200 0.059 0.000 0.781 87 S HN 0.469 nan 8.310 nan 0.000 0.518 88 D N 0.251 120.667 120.400 0.027 0.000 2.800 88 D HA -0.126 4.513 4.640 -0.001 0.000 0.232 88 D C -0.922 175.406 176.300 0.047 0.000 1.137 88 D CA 0.478 54.513 54.000 0.058 0.000 0.718 88 D CB -1.633 39.220 40.800 0.089 0.000 1.084 88 D HN 0.424 nan 8.370 nan 0.000 0.432 89 I N 0.130 120.720 120.570 0.034 0.000 2.493 89 I HA 0.787 4.957 4.170 -0.001 0.000 0.298 89 I C 0.753 176.873 176.117 0.006 0.000 0.998 89 I CA -0.796 60.513 61.300 0.016 0.000 1.137 89 I CB 1.329 39.344 38.000 0.024 0.000 1.310 89 I HN 0.181 nan 8.210 nan 0.000 0.445 90 A N 5.543 128.349 122.820 -0.024 0.000 2.566 90 A HA 0.867 5.187 4.320 -0.001 0.000 0.292 90 A C -1.522 176.031 177.584 -0.053 0.000 1.112 90 A CA -0.510 51.507 52.037 -0.033 0.000 0.707 90 A CB 1.960 20.930 19.000 -0.051 0.000 1.302 90 A HN 0.334 nan 8.150 nan 0.000 0.409 91 V N 0.580 120.467 119.914 -0.045 0.000 2.588 91 V HA 0.655 4.774 4.120 -0.001 0.000 0.304 91 V C -0.527 175.534 176.094 -0.054 0.000 1.042 91 V CA -0.493 61.777 62.300 -0.049 0.000 0.877 91 V CB 1.432 33.243 31.823 -0.020 0.000 0.996 91 V HN 0.788 nan 8.190 nan 0.000 0.425 92 V N 4.515 124.374 119.914 -0.092 0.000 3.074 92 V HA 0.712 4.831 4.120 -0.001 0.000 0.314 92 V C -0.348 175.739 176.094 -0.011 0.000 1.117 92 V CA -0.780 61.465 62.300 -0.091 0.000 1.014 92 V CB 2.531 34.109 31.823 -0.407 0.000 1.057 92 V HN 0.892 nan 8.190 nan 0.000 0.438 93 R N 1.065 121.615 120.500 0.084 0.000 2.795 93 R HA 0.835 5.174 4.340 -0.001 0.000 0.275 93 R C -2.253 174.140 176.300 0.154 0.000 0.981 93 R CA -0.397 55.762 56.100 0.098 0.000 0.917 93 R CB 2.313 32.662 30.300 0.082 0.000 1.202 93 R HN 0.489 nan 8.270 nan 0.000 0.469 94 V N 3.392 123.390 119.914 0.140 0.000 2.656 94 V HA 0.373 4.493 4.120 -0.001 0.000 0.307 94 V C -0.935 175.225 176.094 0.111 0.000 1.051 94 V CA -0.605 61.797 62.300 0.169 0.000 0.893 94 V CB 2.220 34.202 31.823 0.265 0.000 0.999 94 V HN 0.759 nan 8.190 nan 0.000 0.426 95 Q N 2.345 122.201 119.800 0.093 0.000 2.337 95 Q HA 0.548 4.887 4.340 -0.001 0.000 0.266 95 Q C 0.932 176.956 176.000 0.041 0.000 1.023 95 Q CA 0.000 55.837 55.803 0.056 0.000 0.829 95 Q CB 2.048 30.813 28.738 0.045 0.000 1.306 95 Q HN 1.135 nan 8.270 nan 0.000 0.449 96 G N 0.986 109.798 108.800 0.020 0.000 2.234 96 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.260 96 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.260 96 G C 0.156 175.047 174.900 -0.015 0.000 0.987 96 G CA 0.331 45.434 45.100 0.005 0.000 0.625 96 G HN 0.588 nan 8.290 nan 0.000 0.532 97 V N 2.573 122.472 119.914 -0.024 0.000 2.455 97 V HA 0.679 4.799 4.120 -0.001 0.000 0.273 97 V C 0.702 176.720 176.094 -0.126 0.000 1.045 97 V CA 0.543 62.788 62.300 -0.092 0.000 0.976 97 V CB 1.007 32.741 31.823 -0.148 0.000 0.993 97 V HN 1.285 nan 8.190 nan 0.000 0.475 98 S N 4.563 120.192 115.700 -0.119 0.000 2.730 98 S HA 0.761 5.230 4.470 -0.001 0.000 0.284 98 S C 1.050 175.572 174.600 -0.131 0.000 1.153 98 S CA -0.017 58.123 58.200 -0.099 0.000 0.995 98 S CB 1.279 64.440 63.200 -0.065 0.000 1.058 98 S HN 2.545 nan 8.310 nan 0.000 0.552 99 G N -0.565 108.178 108.800 -0.095 0.000 2.160 99 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.251 99 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.251 99 G C -0.269 174.565 174.900 -0.110 0.000 1.008 99 G CA 0.185 45.231 45.100 -0.090 0.000 0.724 99 G HN 0.655 nan 8.290 nan 0.000 0.514 100 L N 1.175 122.326 121.223 -0.120 0.000 2.397 100 L HA 0.520 4.859 4.340 -0.001 0.000 0.271 100 L C 0.939 177.784 176.870 -0.041 0.000 1.148 100 L CA 0.483 55.260 54.840 -0.105 0.000 0.825 100 L CB 1.233 43.236 42.059 -0.094 0.000 1.117 100 L HN 0.170 nan 8.230 nan 0.000 0.456 101 T N 4.351 118.897 114.554 -0.013 0.000 2.821 101 T HA 0.387 4.736 4.350 -0.001 0.000 0.307 101 T C -2.514 172.197 174.700 0.019 0.000 1.034 101 T CA -1.326 60.776 62.100 0.003 0.000 0.953 101 T CB 1.082 69.954 68.868 0.006 0.000 0.968 101 T HN 0.359 nan 8.240 nan 0.000 0.462 102 P HA 0.246 nan 4.420 nan 0.000 0.271 102 P C -0.084 177.225 177.300 0.015 0.000 1.216 102 P CA -0.539 62.571 63.100 0.018 0.000 0.776 102 P CB 1.079 32.786 31.700 0.012 0.000 0.881 103 I N 1.477 122.057 120.570 0.016 0.000 2.581 103 I HA 0.066 4.235 4.170 -0.001 0.000 0.288 103 I C 0.789 176.911 176.117 0.009 0.000 1.047 103 I CA -0.156 61.152 61.300 0.012 0.000 1.374 103 I CB 0.965 38.972 38.000 0.012 0.000 1.423 103 I HN 0.305 nan 8.210 nan 0.000 0.549 104 S N 6.753 122.458 115.700 0.008 0.000 2.548 104 S HA 0.406 4.875 4.470 -0.001 0.000 0.277 104 S C -0.410 174.194 174.600 0.006 0.000 1.315 104 S CA -0.683 57.521 58.200 0.006 0.000 1.050 104 S CB 0.263 63.466 63.200 0.005 0.000 0.918 104 S HN 0.429 nan 8.310 nan 0.000 0.497 105 L N 4.623 125.849 121.223 0.006 0.000 2.292 105 L HA 0.515 4.854 4.340 -0.001 0.000 0.284 105 L C 1.223 178.097 176.870 0.006 0.000 1.065 105 L CA -0.732 54.112 54.840 0.006 0.000 0.806 105 L CB 1.014 43.077 42.059 0.006 0.000 1.175 105 L HN 0.790 nan 8.230 nan 0.000 0.431 106 G N 1.253 110.057 108.800 0.007 0.000 2.531 106 G HA2 0.338 4.297 3.960 -0.001 0.000 0.281 106 G HA3 0.338 4.297 3.960 -0.001 0.000 0.281 106 G C -0.789 174.116 174.900 0.008 0.000 1.382 106 G CA -0.325 44.779 45.100 0.007 0.000 1.045 106 G HN 0.455 nan 8.290 nan 0.000 0.533 107 S N -1.508 114.196 115.700 0.008 0.000 2.478 107 S HA 0.412 4.881 4.470 -0.001 0.000 0.312 107 S C 1.195 175.801 174.600 0.010 0.000 1.094 107 S CA -0.055 58.150 58.200 0.009 0.000 1.081 107 S CB 1.377 64.582 63.200 0.008 0.000 1.007 107 S HN 0.745 nan 8.310 nan 0.000 0.475 108 S N 2.986 118.694 115.700 0.012 0.000 2.496 108 S HA -0.079 4.391 4.470 -0.001 0.000 0.224 108 S C 1.988 176.596 174.600 0.014 0.000 0.996 108 S CA 0.831 59.039 58.200 0.014 0.000 0.927 108 S CB -0.402 62.808 63.200 0.017 0.000 0.774 108 S HN 0.833 nan 8.310 nan 0.000 0.524 109 S N 2.179 117.886 115.700 0.012 0.000 2.442 109 S HA -0.147 4.323 4.470 -0.001 0.000 0.236 109 S C 1.187 175.793 174.600 0.010 0.000 1.007 109 S CA 1.129 59.335 58.200 0.011 0.000 0.965 109 S CB -0.536 62.670 63.200 0.010 0.000 0.773 109 S HN 0.423 nan 8.310 nan 0.000 0.504 110 D N 0.838 121.243 120.400 0.010 0.000 2.277 110 D HA 0.162 4.802 4.640 -0.001 0.000 0.208 110 D C 0.245 176.551 176.300 0.009 0.000 0.962 110 D CA 0.061 54.066 54.000 0.009 0.000 0.865 110 D CB -0.395 40.409 40.800 0.007 0.000 0.939 110 D HN 0.298 nan 8.370 nan 0.000 0.510 111 L N 1.887 123.116 121.223 0.011 0.000 2.578 111 L HA -0.021 4.319 4.340 -0.001 0.000 0.279 111 L C 0.568 177.446 176.870 0.012 0.000 1.227 111 L CA 0.890 55.738 54.840 0.012 0.000 0.900 111 L CB -0.062 42.007 42.059 0.016 0.000 1.144 111 L HN -0.152 nan 8.230 nan 0.000 0.496 112 R N 2.283 122.790 120.500 0.011 0.000 2.744 112 R HA 0.468 4.808 4.340 -0.001 0.000 0.279 112 R C -1.100 175.207 176.300 0.011 0.000 0.977 112 R CA -1.046 55.060 56.100 0.011 0.000 0.906 112 R CB 1.538 31.843 30.300 0.008 0.000 1.197 112 R HN 0.265 nan 8.270 nan 0.000 0.463 113 V N 1.891 121.812 119.914 0.012 0.000 2.617 113 V HA 0.156 4.276 4.120 -0.001 0.000 0.304 113 V C 1.565 177.663 176.094 0.007 0.000 1.040 113 V CA 1.930 64.236 62.300 0.011 0.000 1.149 113 V CB 0.670 32.501 31.823 0.013 0.000 0.914 113 V HN 1.086 nan 8.190 nan 0.000 0.487 114 G N 3.141 111.944 108.800 0.005 0.000 2.234 114 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.235 114 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.235 114 G C 0.352 175.253 174.900 0.002 0.000 0.997 114 G CA 0.318 45.419 45.100 0.002 0.000 0.623 114 G HN 0.787 nan 8.290 nan 0.000 0.514 115 Q N 2.259 122.061 119.800 0.003 0.000 2.311 115 Q HA 0.397 4.736 4.340 -0.001 0.000 0.272 115 Q C -2.042 173.959 176.000 0.001 0.000 1.012 115 Q CA -1.333 54.471 55.803 0.003 0.000 0.891 115 Q CB 0.900 29.640 28.738 0.005 0.000 1.201 115 Q HN 0.314 nan 8.270 nan 0.000 0.391 116 P HA 0.015 nan 4.420 nan 0.000 0.271 116 P C -1.072 176.227 177.300 -0.001 0.000 1.216 116 P CA 0.009 63.107 63.100 -0.002 0.000 0.771 116 P CB 0.858 32.557 31.700 -0.002 0.000 0.864 117 V N 1.437 121.349 119.914 -0.004 0.000 3.007 117 V HA 0.590 4.709 4.120 -0.001 0.000 0.311 117 V C -0.647 175.444 176.094 -0.005 0.000 1.120 117 V CA -1.171 61.127 62.300 -0.003 0.000 0.980 117 V CB 2.172 33.993 31.823 -0.002 0.000 1.033 117 V HN 0.256 nan 8.190 nan 0.000 0.429 118 L N 2.736 123.957 121.223 -0.003 0.000 2.307 118 L HA 0.863 5.202 4.340 -0.001 0.000 0.284 118 L C 0.431 177.299 176.870 -0.005 0.000 1.023 118 L CA -0.729 54.109 54.840 -0.004 0.000 0.810 118 L CB 1.765 43.822 42.059 -0.002 0.000 1.231 118 L HN 0.972 nan 8.230 nan 0.000 0.423 119 A N 4.457 127.273 122.820 -0.008 0.000 2.290 119 A HA 0.781 5.100 4.320 -0.001 0.000 0.310 119 A C -0.638 176.943 177.584 -0.005 0.000 1.202 119 A CA -0.321 51.711 52.037 -0.007 0.000 0.837 119 A CB 0.380 19.372 19.000 -0.013 0.000 1.139 119 A HN 0.569 nan 8.150 nan 0.000 0.509 120 I N 1.828 122.396 120.570 -0.004 0.000 2.436 120 I HA 0.738 4.908 4.170 -0.001 0.000 0.289 120 I C 0.673 176.786 176.117 -0.006 0.000 1.010 120 I CA 0.394 61.692 61.300 -0.003 0.000 1.098 120 I CB 2.152 40.152 38.000 0.000 0.000 1.266 120 I HN 0.917 nan 8.210 nan 0.000 0.434 121 G N 2.633 111.428 108.800 -0.008 0.000 2.428 121 G HA2 0.404 4.363 3.960 -0.001 0.000 0.305 121 G HA3 0.404 4.363 3.960 -0.001 0.000 0.305 121 G C -1.282 173.611 174.900 -0.012 0.000 1.260 121 G CA -0.559 44.534 45.100 -0.013 0.000 0.853 121 G HN 0.287 nan 8.290 nan 0.000 0.480 122 S N 2.659 118.350 115.700 -0.014 0.000 2.256 122 S HA 0.432 4.901 4.470 -0.001 0.000 0.210 122 S C -2.613 171.984 174.600 -0.005 0.000 1.329 122 S CA -0.754 57.439 58.200 -0.012 0.000 1.267 122 S CB 1.079 64.267 63.200 -0.020 0.000 1.086 122 S HN 0.484 nan 8.310 nan 0.000 0.468 123 P HA 0.135 nan 4.420 nan 0.000 0.268 123 P C 0.483 177.785 177.300 0.002 0.000 1.204 123 P CA 0.126 63.227 63.100 0.002 0.000 0.768 123 P CB 0.399 32.099 31.700 -0.000 0.000 0.842 124 L N 1.585 122.812 121.223 0.006 0.000 3.839 124 L HA -0.317 4.022 4.340 -0.001 0.000 0.416 124 L C 1.266 178.138 176.870 0.004 0.000 1.195 124 L CA 0.788 55.631 54.840 0.006 0.000 0.946 124 L CB -2.562 39.499 42.059 0.004 0.000 1.891 124 L HN 0.853 nan 8.230 nan 0.000 0.963 125 G N -0.600 108.201 108.800 0.002 0.000 2.162 125 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.260 125 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.260 125 G C 0.220 175.119 174.900 -0.001 0.000 0.976 125 G CA 0.345 45.446 45.100 0.000 0.000 0.655 125 G HN 0.375 nan 8.290 nan 0.000 0.533 126 L N 1.533 122.756 121.223 -0.001 0.000 2.384 126 L HA 0.278 4.617 4.340 -0.001 0.000 0.258 126 L C 1.031 177.899 176.870 -0.002 0.000 1.266 126 L CA -0.557 54.283 54.840 -0.001 0.000 1.162 126 L CB 0.333 42.392 42.059 -0.000 0.000 1.375 126 L HN 0.144 nan 8.230 nan 0.000 0.420 127 E N 2.366 122.564 120.200 -0.003 0.000 2.608 127 E HA -0.066 4.283 4.350 -0.001 0.000 0.259 127 E C 1.178 177.778 176.600 0.000 0.000 0.951 127 E CA 1.162 57.559 56.400 -0.005 0.000 0.945 127 E CB 0.749 30.447 29.700 -0.003 0.000 0.916 127 E HN 0.763 nan 8.360 nan 0.000 0.477 128 G N 3.675 112.475 108.800 -0.000 0.000 2.160 128 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.251 128 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.251 128 G C 0.397 175.299 174.900 0.003 0.000 1.008 128 G CA 0.635 45.738 45.100 0.005 0.000 0.724 128 G HN 0.537 nan 8.290 nan 0.000 0.514 129 T N 0.463 115.016 114.554 -0.000 0.000 2.853 129 T HA 0.409 4.759 4.350 -0.001 0.000 0.298 129 T C 0.578 175.277 174.700 -0.002 0.000 0.978 129 T CA 0.139 62.239 62.100 -0.001 0.000 1.152 129 T CB 1.801 70.668 68.868 -0.003 0.000 0.914 129 T HN 0.424 nan 8.240 nan 0.000 0.539 130 V N 5.299 125.213 119.914 -0.001 0.000 2.370 130 V HA 0.551 4.670 4.120 -0.001 0.000 0.283 130 V C 0.557 176.649 176.094 -0.004 0.000 1.023 130 V CA -0.842 61.457 62.300 -0.002 0.000 0.857 130 V CB 1.470 33.293 31.823 0.000 0.000 0.985 130 V HN 1.091 nan 8.190 nan 0.000 0.443 131 T N 0.632 115.182 114.554 -0.007 0.000 2.908 131 T HA 0.668 5.018 4.350 -0.001 0.000 0.290 131 T C -0.393 174.301 174.700 -0.011 0.000 1.034 131 T CA -0.706 61.388 62.100 -0.010 0.000 1.010 131 T CB 2.031 70.891 68.868 -0.014 0.000 1.068 131 T HN 0.511 nan 8.240 nan 0.000 0.481 132 T N 0.118 114.665 114.554 -0.012 0.000 2.887 132 T HA 0.833 5.183 4.350 -0.001 0.000 0.288 132 T C 0.019 174.710 174.700 -0.015 0.000 1.021 132 T CA 0.282 62.375 62.100 -0.011 0.000 1.000 132 T CB 1.098 69.962 68.868 -0.008 0.000 1.034 132 T HN 1.253 nan 8.240 nan 0.000 0.467 133 G N 1.826 110.617 108.800 -0.015 0.000 2.500 133 G HA2 0.586 4.545 3.960 -0.001 0.000 0.299 133 G HA3 0.586 4.545 3.960 -0.001 0.000 0.299 133 G C -1.622 173.269 174.900 -0.014 0.000 1.242 133 G CA -0.308 44.781 45.100 -0.018 0.000 0.859 133 G HN 1.000 nan 8.290 nan 0.000 0.481 134 I N -2.259 118.301 120.570 -0.016 0.000 3.145 134 I HA 0.805 4.974 4.170 -0.001 0.000 0.313 134 I C -0.494 175.616 176.117 -0.011 0.000 1.122 134 I CA -1.466 59.828 61.300 -0.011 0.000 0.987 134 I CB 2.129 40.124 38.000 -0.008 0.000 1.236 134 I HN 0.304 nan 8.210 nan 0.000 0.453 135 V N 3.361 123.273 119.914 -0.003 0.000 2.421 135 V HA 0.060 4.179 4.120 -0.001 0.000 0.271 135 V C 1.062 177.157 176.094 0.003 0.000 1.031 135 V CA 0.463 62.765 62.300 0.003 0.000 1.032 135 V CB 0.409 32.238 31.823 0.011 0.000 1.009 135 V HN 0.930 nan 8.190 nan 0.000 0.477 136 S N 3.314 119.014 115.700 0.000 0.000 2.425 136 S HA 0.401 4.870 4.470 -0.001 0.000 0.225 136 S C 0.643 175.255 174.600 0.021 0.000 1.024 136 S CA 0.789 58.990 58.200 0.002 0.000 0.951 136 S CB 0.291 63.481 63.200 -0.016 0.000 0.796 136 S HN 1.001 nan 8.310 nan 0.000 0.498 137 A N 0.127 122.970 122.820 0.038 0.000 2.608 137 A HA 0.718 5.037 4.320 -0.001 0.000 0.292 137 A C -1.819 175.801 177.584 0.061 0.000 1.066 137 A CA -0.728 51.340 52.037 0.052 0.000 0.676 137 A CB 0.686 19.729 19.000 0.072 0.000 1.277 137 A HN 0.189 nan 8.150 nan 0.000 0.413 138 L N 0.279 121.531 121.223 0.050 0.000 2.323 138 L HA 0.525 4.864 4.340 -0.001 0.000 0.265 138 L C 0.115 177.009 176.870 0.039 0.000 1.012 138 L CA -0.866 54.001 54.840 0.045 0.000 0.820 138 L CB 1.671 43.749 42.059 0.031 0.000 1.334 138 L HN 0.965 nan 8.230 nan 0.000 0.427 139 N N 0.358 119.077 118.700 0.032 0.000 2.725 139 N HA -0.234 4.506 4.740 -0.001 0.000 0.251 139 N C -0.492 175.021 175.510 0.005 0.000 1.031 139 N CA 0.282 53.342 53.050 0.016 0.000 0.720 139 N CB -0.936 37.558 38.487 0.012 0.000 0.930 139 N HN 0.363 nan 8.380 nan 0.000 0.543 140 R N 1.331 121.836 120.500 0.008 0.000 2.221 140 R HA 0.331 4.670 4.340 -0.001 0.000 0.327 140 R C -2.550 173.681 176.300 -0.114 0.000 1.033 140 R CA -2.042 54.041 56.100 -0.028 0.000 0.887 140 R CB 0.737 31.057 30.300 0.032 0.000 1.057 140 R HN 0.001 nan 8.270 nan 0.000 0.455 141 P HA 0.082 nan 4.420 nan 0.000 0.281 141 P C -1.082 176.081 177.300 -0.228 0.000 1.286 141 P CA -0.132 62.887 63.100 -0.135 0.000 0.772 141 P CB 1.153 32.801 31.700 -0.086 0.000 0.862 142 V N 3.841 123.589 119.914 -0.278 0.000 2.443 142 V HA 0.293 4.412 4.120 -0.001 0.000 0.293 142 V C 0.131 176.096 176.094 -0.216 0.000 1.021 142 V CA -0.471 61.605 62.300 -0.374 0.000 0.848 142 V CB 1.753 33.158 31.823 -0.697 0.000 0.998 142 V HN 0.562 nan 8.190 nan 0.000 0.424 143 S N 2.957 118.559 115.700 -0.164 0.000 2.429 143 S HA 0.841 5.310 4.470 -0.001 0.000 0.302 143 S C 0.179 174.724 174.600 -0.092 0.000 1.115 143 S CA -0.099 58.036 58.200 -0.109 0.000 1.095 143 S CB 1.399 64.550 63.200 -0.082 0.000 0.987 143 S HN 0.987 nan 8.310 nan 0.000 0.474 153 T N 0.229 114.750 114.554 -0.054 0.000 2.940 153 T HA 0.451 4.800 4.350 -0.001 0.000 0.309 153 T C 0.125 174.784 174.700 -0.069 0.000 1.056 153 T CA 0.357 62.421 62.100 -0.061 0.000 1.137 153 T CB 0.258 69.094 68.868 -0.053 0.000 0.976 153 T HN 0.619 nan 8.240 nan 0.000 0.547 154 V N 6.915 126.785 119.914 -0.073 0.000 2.384 154 V HA 0.414 4.533 4.120 -0.001 0.000 0.287 154 V C 0.322 176.370 176.094 -0.077 0.000 1.020 154 V CA -0.812 61.439 62.300 -0.081 0.000 0.850 154 V CB 1.125 32.904 31.823 -0.074 0.000 0.987 154 V HN 0.811 nan 8.190 nan 0.000 0.436 155 L N 3.144 124.311 121.223 -0.093 0.000 2.399 155 L HA 0.559 4.898 4.340 -0.001 0.000 0.265 155 L C -0.068 176.756 176.870 -0.077 0.000 1.089 155 L CA -0.494 54.302 54.840 -0.074 0.000 0.802 155 L CB 1.045 43.060 42.059 -0.074 0.000 1.180 155 L HN 0.591 nan 8.230 nan 0.000 0.454 156 D N 1.493 121.868 120.400 -0.042 0.000 2.479 156 D HA 0.473 5.112 4.640 -0.001 0.000 0.247 156 D C -0.555 175.741 176.300 -0.008 0.000 1.119 156 D CA -0.160 53.822 54.000 -0.031 0.000 0.922 156 D CB 0.946 41.738 40.800 -0.013 0.000 1.014 156 D HN 0.580 nan 8.370 nan 0.000 0.510 157 A N 3.596 126.408 122.820 -0.013 0.000 2.306 157 A HA 0.587 4.906 4.320 -0.001 0.000 0.314 157 A C 0.104 177.751 177.584 0.106 0.000 1.164 157 A CA -0.725 51.344 52.037 0.054 0.000 0.822 157 A CB 0.499 19.530 19.000 0.052 0.000 1.130 157 A HN 0.626 nan 8.150 nan 0.000 0.496 158 I N 1.564 122.204 120.570 0.117 0.000 2.496 158 I HA 0.118 4.287 4.170 -0.001 0.000 0.285 158 I C 0.739 176.965 176.117 0.183 0.000 1.080 158 I CA 0.296 61.665 61.300 0.115 0.000 1.404 158 I CB 0.782 38.824 38.000 0.071 0.000 1.403 158 I HN 0.725 nan 8.210 nan 0.000 0.539 159 Q N 4.772 124.669 119.800 0.160 0.000 2.245 159 Q HA 0.485 4.824 4.340 -0.001 0.000 0.256 159 Q C -0.799 175.187 176.000 -0.024 0.000 0.942 159 Q CA -0.411 55.447 55.803 0.091 0.000 0.896 159 Q CB 1.777 30.606 28.738 0.151 0.000 1.272 159 Q HN 0.686 nan 8.270 nan 0.000 0.442 160 T N 2.033 116.515 114.554 -0.120 0.000 2.956 160 T HA 0.133 4.482 4.350 -0.001 0.000 0.312 160 T C -0.097 174.530 174.700 -0.122 0.000 1.151 160 T CA -0.619 61.427 62.100 -0.090 0.000 1.024 160 T CB 1.405 70.241 68.868 -0.053 0.000 1.140 160 T HN 0.662 nan 8.240 nan 0.000 0.473 161 D N 2.504 122.856 120.400 -0.080 0.000 2.182 161 D HA 0.053 4.692 4.640 -0.001 0.000 0.201 161 D C 1.153 177.418 176.300 -0.058 0.000 0.986 161 D CA 1.191 55.151 54.000 -0.066 0.000 0.847 161 D CB -0.259 40.517 40.800 -0.041 0.000 0.942 161 D HN 0.821 nan 8.370 nan 0.000 0.467 162 A N 0.375 123.165 122.820 -0.050 0.000 2.566 162 A HA 0.351 4.670 4.320 -0.001 0.000 0.245 162 A C 0.484 178.041 177.584 -0.046 0.000 1.056 162 A CA 0.354 52.368 52.037 -0.039 0.000 0.757 162 A CB -0.063 18.919 19.000 -0.030 0.000 0.979 162 A HN 0.234 nan 8.150 nan 0.000 0.508 163 A N 3.221 126.019 122.820 -0.037 0.000 2.553 163 A HA 0.416 4.736 4.320 -0.001 0.000 0.258 163 A C 0.072 177.635 177.584 -0.035 0.000 1.069 163 A CA 0.526 52.541 52.037 -0.037 0.000 0.767 163 A CB -0.525 18.460 19.000 -0.025 0.000 0.997 163 A HN 0.753 nan 8.150 nan 0.000 0.512 164 I N 3.674 124.217 120.570 -0.044 0.000 2.498 164 I HA 0.363 4.532 4.170 -0.001 0.000 0.290 164 I C -0.241 175.862 176.117 -0.025 0.000 1.032 164 I CA -0.432 60.848 61.300 -0.033 0.000 1.073 164 I CB 2.030 40.004 38.000 -0.043 0.000 1.251 164 I HN 0.683 nan 8.210 nan 0.000 0.426 165 N N 5.391 124.086 118.700 -0.008 0.000 2.571 165 N HA 0.457 5.196 4.740 -0.001 0.000 0.273 165 N C -2.799 172.720 175.510 0.015 0.000 1.340 165 N CA -1.609 51.441 53.050 -0.000 0.000 0.789 165 N CB 2.250 40.735 38.487 -0.002 0.000 1.514 165 N HN 0.093 nan 8.380 nan 0.000 0.499 166 P HA 0.002 nan 4.420 nan 0.000 0.257 166 P C 0.723 178.040 177.300 0.028 0.000 1.162 166 P CA 1.294 64.413 63.100 0.033 0.000 0.762 166 P CB -0.064 31.651 31.700 0.025 0.000 0.753 167 G N 3.696 112.518 108.800 0.037 0.000 2.259 167 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.217 167 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.217 167 G C 1.258 176.164 174.900 0.010 0.000 1.001 167 G CA -0.165 44.947 45.100 0.019 0.000 0.627 167 G HN 0.484 nan 8.290 nan 0.000 0.501 168 N N 1.180 119.891 118.700 0.018 0.000 2.459 168 N HA 0.030 4.769 4.740 -0.001 0.000 0.181 168 N C 0.842 176.361 175.510 0.016 0.000 1.046 168 N CA 1.001 54.058 53.050 0.011 0.000 0.904 168 N CB -0.081 38.412 38.487 0.010 0.000 0.964 168 N HN 0.509 nan 8.380 nan 0.000 0.444 169 S N -0.126 115.599 115.700 0.041 0.000 2.546 169 S HA 0.291 4.760 4.470 -0.001 0.000 0.290 169 S C 1.409 175.981 174.600 -0.047 0.000 1.262 169 S CA 0.408 58.634 58.200 0.045 0.000 1.083 169 S CB 0.675 63.958 63.200 0.139 0.000 0.859 169 S HN 0.535 nan 8.310 nan 0.000 0.495 170 G N 2.165 110.943 108.800 -0.037 0.000 2.176 170 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.232 170 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.232 170 G C 0.321 175.188 174.900 -0.054 0.000 0.986 170 G CA -0.264 44.793 45.100 -0.071 0.000 0.643 170 G HN 1.114 nan 8.290 nan 0.000 0.522 171 G N -0.329 108.453 108.800 -0.032 0.000 2.557 171 G HA2 0.796 4.755 3.960 -0.001 0.000 0.302 171 G HA3 0.796 4.755 3.960 -0.001 0.000 0.302 171 G C 0.215 175.108 174.900 -0.011 0.000 1.311 171 G CA 0.259 45.344 45.100 -0.025 0.000 1.030 171 G HN 1.489 nan 8.290 nan 0.000 0.509 172 A N -0.750 122.066 122.820 -0.007 0.000 2.290 172 A HA 0.602 4.921 4.320 -0.001 0.000 0.310 172 A C -0.764 176.821 177.584 0.002 0.000 1.202 172 A CA -0.393 51.644 52.037 -0.001 0.000 0.837 172 A CB 1.057 20.057 19.000 -0.000 0.000 1.139 172 A HN 0.651 nan 8.150 nan 0.000 0.509 173 L N 4.409 125.635 121.223 0.005 0.000 2.265 173 L HA 0.619 4.958 4.340 -0.001 0.000 0.289 173 L C -0.131 176.742 176.870 0.006 0.000 1.033 173 L CA -0.192 54.651 54.840 0.005 0.000 0.814 173 L CB 1.434 43.499 42.059 0.010 0.000 1.203 173 L HN 0.713 nan 8.230 nan 0.000 0.423 174 V N 2.892 122.808 119.914 0.004 0.000 2.864 174 V HA 0.760 4.879 4.120 -0.001 0.000 0.314 174 V C -0.417 175.679 176.094 0.004 0.000 1.073 174 V CA -0.719 61.584 62.300 0.004 0.000 0.956 174 V CB 1.883 33.709 31.823 0.004 0.000 1.023 174 V HN 0.903 nan 8.190 nan 0.000 0.435 178 A N 0.170 122.993 122.820 0.004 0.000 2.799 178 A HA -0.277 4.042 4.320 -0.001 0.000 0.287 178 A C -0.073 177.515 177.584 0.005 0.000 1.484 178 A CA 1.476 53.516 52.037 0.005 0.000 0.813 178 A CB -2.004 16.999 19.000 0.005 0.000 1.009 178 A HN 0.509 nan 8.150 nan 0.000 0.545 179 Q N -1.482 118.321 119.800 0.005 0.000 2.309 179 Q HA 0.657 4.997 4.340 -0.001 0.000 0.264 179 Q C -0.139 175.864 176.000 0.006 0.000 1.008 179 Q CA -1.097 54.709 55.803 0.006 0.000 0.853 179 Q CB 1.754 30.496 28.738 0.006 0.000 1.314 179 Q HN 0.648 nan 8.270 nan 0.000 0.448 180 L N 2.365 123.592 121.223 0.007 0.000 2.490 180 L HA -0.004 4.335 4.340 -0.001 0.000 0.274 180 L C -0.088 176.787 176.870 0.008 0.000 1.201 180 L CA 0.787 55.631 54.840 0.007 0.000 0.869 180 L CB 0.781 42.844 42.059 0.006 0.000 1.123 180 L HN 0.644 nan 8.230 nan 0.000 0.484 181 V N 3.380 123.300 119.914 0.010 0.000 3.368 181 V HA 0.534 4.654 4.120 -0.001 0.000 0.255 181 V C 0.552 176.656 176.094 0.017 0.000 1.466 181 V CA 0.546 62.853 62.300 0.012 0.000 1.095 181 V CB 0.840 32.670 31.823 0.011 0.000 0.899 181 V HN 0.937 nan 8.190 nan 0.000 0.440 182 G N -0.697 108.113 108.800 0.017 0.000 2.646 182 G HA2 0.540 4.499 3.960 -0.001 0.000 0.291 182 G HA3 0.540 4.499 3.960 -0.001 0.000 0.291 182 G C -2.033 172.879 174.900 0.020 0.000 1.445 182 G CA -0.346 44.768 45.100 0.023 0.000 0.814 182 G HN -0.127 nan 8.290 nan 0.000 0.495 183 V N 2.001 121.930 119.914 0.026 0.000 2.334 183 V HA 0.310 4.429 4.120 -0.001 0.000 0.281 183 V C -0.470 175.646 176.094 0.037 0.000 1.016 183 V CA -1.331 60.982 62.300 0.021 0.000 0.832 183 V CB 1.165 32.997 31.823 0.015 0.000 0.999 183 V HN 0.617 nan 8.190 nan 0.000 0.439 184 N N 3.183 121.902 118.700 0.032 0.000 2.468 184 N HA 0.173 4.912 4.740 -0.001 0.000 0.265 184 N C 0.689 176.243 175.510 0.073 0.000 1.199 184 N CA 0.152 53.230 53.050 0.046 0.000 0.928 184 N CB 1.670 40.172 38.487 0.025 0.000 1.059 184 N HN 0.686 nan 8.380 nan 0.000 0.467 185 S N 0.116 115.882 115.700 0.111 0.000 2.818 185 S HA 0.409 4.878 4.470 -0.001 0.000 0.251 185 S C 0.227 174.922 174.600 0.159 0.000 1.083 185 S CA -0.145 58.148 58.200 0.155 0.000 0.871 185 S CB 0.770 64.050 63.200 0.134 0.000 0.831 185 S HN 0.770 nan 8.310 nan 0.000 0.470 186 A N 1.280 124.196 122.820 0.160 0.000 2.610 186 A HA 0.829 5.148 4.320 -0.001 0.000 0.291 186 A C -1.722 175.991 177.584 0.215 0.000 1.086 186 A CA -0.859 51.278 52.037 0.167 0.000 0.677 186 A CB 0.836 19.939 19.000 0.171 0.000 1.278 186 A HN 0.513 nan 8.150 nan 0.000 0.414 187 I N -2.281 118.398 120.570 0.181 0.000 2.994 187 I HA 0.887 5.056 4.170 -0.001 0.000 0.306 187 I C -0.089 176.137 176.117 0.182 0.000 1.195 187 I CA -1.158 60.188 61.300 0.076 0.000 1.001 187 I CB 2.162 40.150 38.000 -0.021 0.000 1.244 187 I HN 0.980 nan 8.210 nan 0.000 0.437 188 A N 2.838 125.741 122.820 0.138 0.000 2.331 188 A HA 0.805 5.125 4.320 -0.001 0.000 0.283 188 A C 0.098 177.718 177.584 0.059 0.000 1.142 188 A CA 0.080 52.224 52.037 0.177 0.000 0.812 188 A CB 0.249 19.378 19.000 0.215 0.000 1.074 188 A HN 0.926 nan 8.150 nan 0.000 0.497 189 T N 0.116 114.703 114.554 0.055 0.000 2.838 189 T HA 0.693 5.042 4.350 -0.001 0.000 0.292 189 T C -0.141 174.575 174.700 0.026 0.000 1.113 189 T CA -0.728 61.389 62.100 0.027 0.000 1.008 189 T CB 0.565 69.442 68.868 0.016 0.000 1.259 189 T HN 0.378 nan 8.240 nan 0.000 0.520 199 S N 0.338 116.041 115.700 0.004 0.000 2.608 199 S HA 0.840 5.310 4.470 -0.001 0.000 0.291 199 S C -0.148 174.453 174.600 0.002 0.000 1.146 199 S CA -0.113 58.089 58.200 0.003 0.000 1.043 199 S CB 1.487 64.689 63.200 0.003 0.000 1.037 199 S HN 0.635 nan 8.310 nan 0.000 0.520 200 G N 0.584 109.383 108.800 -0.002 0.000 2.557 200 G HA2 0.458 4.417 3.960 -0.001 0.000 0.302 200 G HA3 0.458 4.417 3.960 -0.001 0.000 0.302 200 G C -0.290 174.602 174.900 -0.013 0.000 1.311 200 G CA -0.532 44.565 45.100 -0.006 0.000 1.030 200 G HN 0.645 nan 8.290 nan 0.000 0.509 201 S N -0.989 114.699 115.700 -0.020 0.000 2.563 201 S HA 0.012 4.481 4.470 -0.001 0.000 0.294 201 S C 1.190 175.770 174.600 -0.033 0.000 1.279 201 S CA 0.036 58.216 58.200 -0.034 0.000 1.069 201 S CB -0.315 62.864 63.200 -0.036 0.000 0.828 201 S HN 0.619 nan 8.310 nan 0.000 0.497 202 I N 2.177 122.721 120.570 -0.043 0.000 3.936 202 I HA 0.523 4.692 4.170 -0.001 0.000 0.330 202 I C 1.097 177.183 176.117 -0.053 0.000 1.509 202 I CA -0.166 61.111 61.300 -0.038 0.000 1.126 202 I CB -0.132 37.853 38.000 -0.026 0.000 1.115 202 I HN 0.803 nan 8.210 nan 0.000 0.424 203 G N 2.209 110.967 108.800 -0.071 0.000 2.141 203 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.242 203 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.242 203 G C -0.096 174.725 174.900 -0.130 0.000 0.982 203 G CA 0.167 45.217 45.100 -0.083 0.000 0.662 203 G HN 0.399 nan 8.290 nan 0.000 0.527 204 L N 1.144 122.258 121.223 -0.181 0.000 2.445 204 L HA 0.640 4.979 4.340 -0.001 0.000 0.252 204 L C 0.808 177.318 176.870 -0.600 0.000 1.105 204 L CA -0.259 54.386 54.840 -0.326 0.000 0.943 204 L CB 1.101 43.040 42.059 -0.200 0.000 1.277 204 L HN 0.234 nan 8.230 nan 0.000 0.465 205 G N 0.753 109.178 108.800 -0.626 0.000 2.432 205 G HA2 0.767 4.727 3.960 -0.001 0.000 0.331 205 G HA3 0.767 4.727 3.960 -0.001 0.000 0.331 205 G C -1.347 173.112 174.900 -0.735 0.000 1.170 205 G CA -0.313 44.447 45.100 -0.566 0.000 0.943 205 G HN 0.104 nan 8.290 nan 0.000 0.483 206 F N 0.332 120.284 119.950 0.004 0.000 2.529 206 F HA 0.715 5.242 4.527 -0.001 0.000 0.320 206 F C 0.435 176.240 175.800 0.009 0.000 1.118 206 F CA -1.038 56.964 58.000 0.004 0.000 0.915 206 F CB 2.455 41.455 39.000 0.001 0.000 1.161 206 F HN 0.659 nan 8.300 nan 0.000 0.445 207 A N 3.477 126.410 122.820 0.187 0.000 2.374 207 A HA 0.828 5.148 4.320 -0.001 0.000 0.317 207 A C -0.681 176.960 177.584 0.095 0.000 1.094 207 A CA -0.755 51.348 52.037 0.110 0.000 0.765 207 A CB 0.830 19.870 19.000 0.065 0.000 1.268 207 A HN 0.731 nan 8.150 nan 0.000 0.438 208 I N 2.770 123.381 120.570 0.068 0.000 2.452 208 I HA 0.196 4.365 4.170 -0.001 0.000 0.287 208 I C -2.039 174.101 176.117 0.039 0.000 1.079 208 I CA -1.581 59.747 61.300 0.048 0.000 1.387 208 I CB 1.104 39.127 38.000 0.039 0.000 1.404 208 I HN 0.384 nan 8.210 nan 0.000 0.522 209 P HA -0.085 nan 4.420 nan 0.000 0.264 209 P C 0.903 178.217 177.300 0.023 0.000 1.183 209 P CA 0.146 63.263 63.100 0.028 0.000 0.763 209 P CB 0.773 32.488 31.700 0.026 0.000 0.807 210 V N 2.994 122.919 119.914 0.019 0.000 2.324 210 V HA -0.290 3.829 4.120 -0.001 0.000 0.250 210 V C 1.406 177.509 176.094 0.014 0.000 1.060 210 V CA 2.308 64.618 62.300 0.015 0.000 1.042 210 V CB -0.831 30.999 31.823 0.012 0.000 0.650 210 V HN 0.485 nan 8.190 nan 0.000 0.450 211 D N -0.503 119.906 120.400 0.015 0.000 2.116 211 D HA -0.228 4.411 4.640 -0.001 0.000 0.193 211 D C 2.256 178.565 176.300 0.016 0.000 0.998 211 D CA 1.912 55.921 54.000 0.014 0.000 0.836 211 D CB -0.327 40.481 40.800 0.014 0.000 0.951 211 D HN 0.632 nan 8.370 nan 0.000 0.449 212 Q N 0.297 120.108 119.800 0.019 0.000 2.020 212 Q HA -0.087 4.252 4.340 -0.001 0.000 0.202 212 Q C 2.307 178.321 176.000 0.024 0.000 0.982 212 Q CA 1.597 57.414 55.803 0.024 0.000 0.838 212 Q CB -0.238 28.515 28.738 0.026 0.000 0.899 212 Q HN 0.253 nan 8.270 nan 0.000 0.423 213 A N 1.774 124.607 122.820 0.021 0.000 1.917 213 A HA -0.295 4.025 4.320 -0.001 0.000 0.219 213 A C 2.043 179.635 177.584 0.013 0.000 1.182 213 A CA 2.036 54.084 52.037 0.018 0.000 0.633 213 A CB -0.576 18.433 19.000 0.014 0.000 0.819 213 A HN 0.340 nan 8.150 nan 0.000 0.448 214 K N -0.481 119.926 120.400 0.012 0.000 2.103 214 K HA -0.112 4.207 4.320 -0.001 0.000 0.204 214 K C 2.238 178.843 176.600 0.008 0.000 1.052 214 K CA 1.231 57.523 56.287 0.008 0.000 0.945 214 K CB -0.236 32.269 32.500 0.007 0.000 0.722 214 K HN 0.412 nan 8.250 nan 0.000 0.443 215 R N 0.810 121.317 120.500 0.010 0.000 2.073 215 R HA -0.086 4.253 4.340 -0.001 0.000 0.234 215 R C 2.208 178.512 176.300 0.006 0.000 1.134 215 R CA 1.814 57.919 56.100 0.008 0.000 0.952 215 R CB -0.315 29.992 30.300 0.011 0.000 0.850 215 R HN 0.268 nan 8.270 nan 0.000 0.433 216 I N 0.885 121.464 120.570 0.015 0.000 2.142 216 I HA -0.247 3.923 4.170 -0.001 0.000 0.240 216 I C 2.669 178.791 176.117 0.009 0.000 1.078 216 I CA 1.318 62.629 61.300 0.017 0.000 1.343 216 I CB -0.500 37.525 38.000 0.042 0.000 1.046 216 I HN 0.310 nan 8.210 nan 0.000 0.405 217 A N 0.700 123.524 122.820 0.008 0.000 1.892 217 A HA -0.296 4.023 4.320 -0.001 0.000 0.218 217 A C 1.976 179.560 177.584 -0.000 0.000 1.188 217 A CA 2.424 54.462 52.037 0.001 0.000 0.631 217 A CB -0.765 18.235 19.000 -0.001 0.000 0.822 217 A HN 0.381 nan 8.150 nan 0.000 0.447 218 D N -0.549 119.851 120.400 0.000 0.000 2.117 218 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 218 D C 1.975 178.272 176.300 -0.005 0.000 0.987 218 D CA 1.497 55.496 54.000 -0.001 0.000 0.829 218 D CB -0.375 40.425 40.800 -0.001 0.000 0.961 218 D HN 0.682 nan 8.370 nan 0.000 0.460 219 E N 0.098 120.293 120.200 -0.008 0.000 2.047 219 E HA -0.090 4.260 4.350 -0.001 0.000 0.191 219 E C 2.393 178.986 176.600 -0.012 0.000 0.987 219 E CA 0.391 56.782 56.400 -0.016 0.000 0.799 219 E CB -0.057 29.626 29.700 -0.029 0.000 0.752 219 E HN 0.243 nan 8.360 nan 0.000 0.449 220 L N 0.641 121.860 121.223 -0.007 0.000 2.042 220 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 220 L C 2.450 179.320 176.870 0.001 0.000 1.076 220 L CA 0.987 55.826 54.840 -0.001 0.000 0.749 220 L CB -0.402 41.659 42.059 0.003 0.000 0.893 220 L HN 0.179 nan 8.230 nan 0.000 0.432 221 I N -0.380 120.190 120.570 0.001 0.000 2.179 221 I HA -0.303 3.866 4.170 -0.001 0.000 0.242 221 I C 2.767 178.885 176.117 0.003 0.000 1.088 221 I CA 1.833 63.135 61.300 0.003 0.000 1.357 221 I CB -0.231 37.771 38.000 0.003 0.000 1.051 221 I HN 0.350 nan 8.210 nan 0.000 0.409 222 S N -0.982 114.717 115.700 -0.001 0.000 2.421 222 S HA 0.001 4.470 4.470 -0.001 0.000 0.224 222 S C 1.856 176.455 174.600 -0.002 0.000 1.035 222 S CA 1.120 59.319 58.200 -0.001 0.000 0.953 222 S CB -0.555 62.643 63.200 -0.003 0.000 0.810 222 S HN 0.493 nan 8.310 nan 0.000 0.497 223 T N -1.304 113.247 114.554 -0.005 0.000 2.959 223 T HA 0.598 4.947 4.350 -0.001 0.000 0.254 223 T C 1.598 176.296 174.700 -0.005 0.000 1.003 223 T CA 0.609 62.704 62.100 -0.007 0.000 0.950 223 T CB -0.153 nan 68.868 nan 0.000 1.090 223 T HN 1.256 nan 8.240 nan 0.000 0.503 224 G N -0.155 108.644 108.800 -0.002 0.000 2.225 224 G HA2 0.282 4.241 3.960 -0.001 0.000 0.254 224 G HA3 0.282 4.241 3.960 -0.001 0.000 0.254 224 G C 0.377 175.278 174.900 0.002 0.000 0.988 224 G CA 1.040 46.142 45.100 0.003 0.000 0.625 224 G HN 1.420 nan 8.290 nan 0.000 0.527 225 K N -0.763 119.632 120.400 -0.008 0.000 2.443 225 K HA 1.063 5.382 4.320 -0.001 0.000 0.251 225 K C -0.308 176.266 176.600 -0.043 0.000 0.972 225 K CA 0.422 56.699 56.287 -0.016 0.000 0.833 225 K CB 1.786 nan 32.500 nan 0.000 1.317 225 K HN 1.937 nan 8.250 nan 0.000 0.441 226 A N 0.897 123.676 122.820 -0.069 0.000 2.355 226 A HA 0.784 5.103 4.320 -0.001 0.000 0.324 226 A C 0.154 177.513 177.584 -0.375 0.000 1.117 226 A CA 0.046 51.997 52.037 -0.144 0.000 0.785 226 A CB 0.809 19.773 19.000 -0.060 0.000 1.254 226 A HN 1.627 nan 8.150 nan 0.000 0.453 227 S N 1.418 116.891 115.700 -0.378 0.000 2.565 227 S HA 0.751 5.220 4.470 -0.001 0.000 0.290 227 S C -0.566 173.694 174.600 -0.566 0.000 1.150 227 S CA -0.722 57.195 58.200 -0.472 0.000 1.058 227 S CB 0.762 63.844 63.200 -0.197 0.000 1.032 227 S HN 0.700 nan 8.310 nan 0.000 0.510 228 H N 0.405 119.475 119.070 0.000 0.000 2.622 228 H HA 0.659 5.214 4.556 -0.002 0.000 0.363 228 H C 0.150 175.477 175.328 -0.001 0.000 1.151 228 H CA -0.635 55.413 56.048 -0.000 0.000 1.184 228 H CB 1.563 31.324 29.762 -0.001 0.000 1.643 228 H HN 0.933 nan 8.280 nan 0.000 0.531 229 A N 1.978 124.864 122.820 0.110 0.000 2.407 229 A HA 0.450 4.769 4.320 -0.001 0.000 0.248 229 A C 0.112 177.731 177.584 0.059 0.000 1.082 229 A CA -0.254 51.819 52.037 0.060 0.000 0.785 229 A CB 0.088 19.113 19.000 0.042 0.000 1.020 229 A HN 0.750 nan 8.150 nan 0.000 0.489 230 S N 1.373 117.095 115.700 0.037 0.000 2.538 230 S HA 0.559 5.029 4.470 -0.001 0.000 0.288 230 S C 0.264 174.872 174.600 0.014 0.000 1.108 230 S CA -0.684 57.531 58.200 0.026 0.000 0.971 230 S CB 1.449 64.664 63.200 0.026 0.000 1.041 230 S HN 0.668 nan 8.310 nan 0.000 0.483 231 L N 2.020 123.247 121.223 0.007 0.000 2.298 231 L HA 0.328 4.667 4.340 -0.001 0.000 0.209 231 L C 1.310 178.176 176.870 -0.008 0.000 1.084 231 L CA 0.969 55.809 54.840 -0.000 0.000 0.816 231 L CB -0.295 41.761 42.059 -0.005 0.000 0.967 231 L HN 1.269 nan 8.230 nan 0.000 0.460 232 G N 1.224 110.020 108.800 -0.008 0.000 2.291 232 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.271 232 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.271 232 G C -0.257 174.630 174.900 -0.022 0.000 1.099 232 G CA 0.338 45.431 45.100 -0.012 0.000 0.919 232 G HN 0.486 nan 8.290 nan 0.000 0.496 233 V N -5.635 114.265 119.914 -0.024 0.000 3.159 233 V HA 1.083 5.202 4.120 -0.001 0.000 0.308 233 V C -0.292 175.786 176.094 -0.027 0.000 1.190 233 V CA -0.070 62.211 62.300 -0.032 0.000 1.037 233 V CB 1.538 33.334 31.823 -0.044 0.000 1.060 233 V HN 1.814 nan 8.190 nan 0.000 0.437 234 Q N 0.646 120.428 119.800 -0.029 0.000 2.333 234 Q HA 0.873 5.213 4.340 -0.001 0.000 0.267 234 Q C -0.610 175.374 176.000 -0.028 0.000 1.012 234 Q CA -0.267 55.521 55.803 -0.025 0.000 0.824 234 Q CB 1.641 30.366 28.738 -0.022 0.000 1.290 234 Q HN 2.432 nan 8.270 nan 0.000 0.449 235 V N -1.478 118.422 119.914 -0.025 0.000 2.925 235 V HA 1.015 5.134 4.120 -0.001 0.000 0.311 235 V C -0.366 175.716 176.094 -0.020 0.000 1.104 235 V CA 0.056 62.342 62.300 -0.023 0.000 0.954 235 V CB 1.769 33.578 31.823 -0.023 0.000 1.022 235 V HN 1.113 nan 8.190 nan 0.000 0.427 236 T N 2.367 116.911 114.554 -0.017 0.000 2.671 236 T HA 0.575 4.924 4.350 -0.001 0.000 0.300 236 T C -1.686 173.007 174.700 -0.011 0.000 1.238 236 T CA -0.576 61.516 62.100 -0.014 0.000 1.020 236 T CB 1.918 70.777 68.868 -0.014 0.000 1.503 236 T HN 0.947 nan 8.240 nan 0.000 0.497 237 N N 2.464 121.159 118.700 -0.009 0.000 2.491 237 N HA 0.549 5.288 4.740 -0.001 0.000 0.274 237 N C -1.355 174.152 175.510 -0.004 0.000 1.023 237 N CA -0.674 52.373 53.050 -0.006 0.000 0.902 237 N CB 1.547 40.030 38.487 -0.007 0.000 1.267 237 N HN 0.715 nan 8.380 nan 0.000 0.503 238 D N -0.594 119.805 120.400 -0.001 0.000 2.825 238 D HA 0.460 5.099 4.640 -0.001 0.000 0.327 238 D C -0.611 175.690 176.300 0.003 0.000 1.277 238 D CA -0.519 53.481 54.000 -0.001 0.000 0.950 238 D CB 0.520 41.318 40.800 -0.002 0.000 1.438 238 D HN 0.310 nan 8.370 nan 0.000 0.526 242 L N 4.556 125.786 121.223 0.010 0.000 2.416 242 L HA 0.806 5.146 4.340 -0.001 0.000 0.272 242 L C 1.219 178.098 176.870 0.014 0.000 1.161 242 L CA 2.056 56.902 54.840 0.010 0.000 0.845 242 L CB 0.691 42.755 42.059 0.008 0.000 1.119 242 L HN 1.155 nan 8.230 nan 0.000 0.464 243 G N 2.309 111.117 108.800 0.012 0.000 2.325 243 G HA2 0.396 4.355 3.960 -0.001 0.000 0.285 243 G HA3 0.396 4.355 3.960 -0.001 0.000 0.285 243 G C -1.678 173.229 174.900 0.011 0.000 1.303 243 G CA -0.362 44.748 45.100 0.017 0.000 0.970 243 G HN 0.839 nan 8.290 nan 0.000 0.490 244 A N -0.073 122.756 122.820 0.014 0.000 2.316 244 A HA 0.880 5.199 4.320 -0.001 0.000 0.324 244 A C 0.447 178.033 177.584 0.002 0.000 1.375 244 A CA 0.991 53.030 52.037 0.004 0.000 0.882 244 A CB -0.106 18.895 19.000 0.000 0.000 1.152 244 A HN 2.118 nan 8.150 nan 0.000 0.512 245 K N 3.735 124.133 120.400 -0.003 0.000 2.412 245 K HA 0.443 4.763 4.320 -0.001 0.000 0.284 245 K C -0.065 176.521 176.600 -0.024 0.000 1.046 245 K CA -0.169 56.112 56.287 -0.009 0.000 0.999 245 K CB -0.103 32.393 32.500 -0.006 0.000 0.941 245 K HN 0.647 nan 8.250 nan 0.000 0.474 246 I N 4.268 124.813 120.570 -0.043 0.000 2.436 246 I HA 0.017 4.187 4.170 -0.001 0.000 0.289 246 I C 1.479 177.567 176.117 -0.049 0.000 1.083 246 I CA -0.033 61.232 61.300 -0.059 0.000 1.372 246 I CB 0.613 38.552 38.000 -0.103 0.000 1.408 246 I HN 0.575 nan 8.210 nan 0.000 0.516 247 V N 2.462 122.353 119.914 -0.038 0.000 3.621 247 V HA 0.346 4.465 4.120 -0.001 0.000 0.263 247 V C 0.450 176.525 176.094 -0.032 0.000 1.272 247 V CA 0.315 62.597 62.300 -0.031 0.000 1.080 247 V CB 0.069 31.879 31.823 -0.023 0.000 0.816 247 V HN 0.702 nan 8.190 nan 0.000 0.451 248 E N -0.144 120.034 120.200 -0.036 0.000 2.311 248 E HA 0.625 4.974 4.350 -0.001 0.000 0.281 248 E C -1.610 174.965 176.600 -0.041 0.000 0.905 248 E CA -0.278 56.102 56.400 -0.034 0.000 0.778 248 E CB 2.495 32.180 29.700 -0.026 0.000 1.240 248 E HN 0.075 nan 8.360 nan 0.000 0.410 249 V N 4.255 124.143 119.914 -0.043 0.000 2.384 249 V HA 0.395 4.514 4.120 -0.001 0.000 0.287 249 V C -0.251 175.823 176.094 -0.033 0.000 1.020 249 V CA -0.930 61.342 62.300 -0.046 0.000 0.850 249 V CB 1.712 33.498 31.823 -0.062 0.000 0.987 249 V HN 0.570 nan 8.190 nan 0.000 0.436 250 V N 4.681 124.578 119.914 -0.027 0.000 2.455 250 V HA 0.373 4.492 4.120 -0.001 0.000 0.273 250 V C 0.998 177.082 176.094 -0.017 0.000 1.045 250 V CA -0.349 61.939 62.300 -0.019 0.000 0.976 250 V CB 1.254 33.069 31.823 -0.014 0.000 0.993 250 V HN 1.037 nan 8.190 nan 0.000 0.475 251 A N 4.706 127.518 122.820 -0.014 0.000 2.573 251 A HA 0.426 4.745 4.320 -0.001 0.000 0.250 251 A C 1.634 179.213 177.584 -0.009 0.000 1.049 251 A CA 0.660 52.690 52.037 -0.012 0.000 0.767 251 A CB -0.765 18.230 19.000 -0.009 0.000 0.965 251 A HN 2.194 nan 8.150 nan 0.000 0.514 252 G N 1.958 110.753 108.800 -0.009 0.000 2.175 252 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.265 252 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.265 252 G C 0.968 175.865 174.900 -0.005 0.000 0.979 252 G CA 0.867 45.963 45.100 -0.006 0.000 0.663 252 G HN 1.912 nan 8.290 nan 0.000 0.533 253 G N -1.268 107.527 108.800 -0.008 0.000 2.621 253 G HA2 0.651 4.610 3.960 -0.001 0.000 0.271 253 G HA3 0.651 4.610 3.960 -0.001 0.000 0.271 253 G C 1.343 176.239 174.900 -0.007 0.000 1.236 253 G CA 0.735 45.831 45.100 -0.007 0.000 0.958 253 G HN 1.217 nan 8.290 nan 0.000 0.512 254 A N -0.265 122.553 122.820 -0.004 0.000 1.933 254 A HA 0.139 4.458 4.320 -0.001 0.000 0.218 254 A C 2.729 180.310 177.584 -0.005 0.000 1.175 254 A CA 2.533 54.570 52.037 -0.001 0.000 0.628 254 A CB -0.868 18.134 19.000 0.004 0.000 0.814 254 A HN 1.232 nan 8.150 nan 0.000 0.444 255 A N 0.012 122.823 122.820 -0.015 0.000 1.858 255 A HA 0.143 4.462 4.320 -0.001 0.000 0.216 255 A C 2.565 180.129 177.584 -0.033 0.000 1.190 255 A CA 2.327 54.345 52.037 -0.031 0.000 0.617 255 A CB -1.265 17.704 19.000 -0.052 0.000 0.827 255 A HN 1.111 nan 8.150 nan 0.000 0.443 256 A N 0.630 123.432 122.820 -0.030 0.000 1.859 256 A HA -0.283 4.037 4.320 -0.001 0.000 0.217 256 A C 1.773 179.349 177.584 -0.013 0.000 1.198 256 A CA 1.927 53.948 52.037 -0.025 0.000 0.629 256 A CB -1.203 17.784 19.000 -0.021 0.000 0.830 256 A HN 0.742 nan 8.150 nan 0.000 0.446 257 N N -0.207 118.489 118.700 -0.007 0.000 2.635 257 N HA 0.091 4.830 4.740 -0.001 0.000 0.191 257 N C 1.138 176.652 175.510 0.007 0.000 1.155 257 N CA 0.510 53.560 53.050 0.000 0.000 0.927 257 N CB -0.100 38.388 38.487 0.002 0.000 0.976 257 N HN 0.549 nan 8.380 nan 0.000 0.448 258 A N -0.270 122.554 122.820 0.007 0.000 2.382 258 A HA 0.485 4.804 4.320 -0.001 0.000 0.228 258 A C 1.592 179.196 177.584 0.032 0.000 1.217 258 A CA 0.427 52.477 52.037 0.021 0.000 0.923 258 A CB 0.240 nan 19.000 nan 0.000 0.979 258 A HN 0.230 nan 8.150 nan 0.000 0.515 259 G N -0.942 107.867 108.800 0.015 0.000 2.175 259 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.244 259 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.244 259 G C 0.247 175.144 174.900 -0.005 0.000 0.982 259 G CA 0.027 45.140 45.100 0.021 0.000 0.641 259 G HN 0.884 nan 8.290 nan 0.000 0.527 260 V N 3.007 122.880 119.914 -0.067 0.000 2.509 260 V HA 0.336 4.456 4.120 -0.001 0.000 0.297 260 V C -0.927 175.022 176.094 -0.242 0.000 1.014 260 V CA -0.211 61.931 62.300 -0.263 0.000 1.127 260 V CB 0.497 32.158 31.823 -0.269 0.000 0.925 260 V HN 0.338 nan 8.190 nan 0.000 0.480 261 P HA 0.297 nan 4.420 nan 0.000 0.284 261 P C -0.503 176.680 177.300 -0.196 0.000 1.258 261 P CA -0.935 62.056 63.100 -0.180 0.000 0.824 261 P CB 0.842 32.478 31.700 -0.106 0.000 1.038 262 K N 0.765 121.096 120.400 -0.116 0.000 2.382 262 K HA 0.273 4.592 4.320 -0.001 0.000 0.275 262 K C 1.030 177.583 176.600 -0.077 0.000 1.009 262 K CA 0.937 57.169 56.287 -0.091 0.000 0.970 262 K CB -0.376 32.089 32.500 -0.058 0.000 0.934 262 K HN 0.808 nan 8.250 nan 0.000 0.479 263 G N 1.748 110.508 108.800 -0.066 0.000 2.234 263 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.235 263 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.235 263 G C 0.128 175.010 174.900 -0.029 0.000 0.997 263 G CA 0.143 45.221 45.100 -0.038 0.000 0.623 263 G HN 0.778 nan 8.290 nan 0.000 0.514 264 V N -0.405 119.469 119.914 -0.068 0.000 2.924 264 V HA 0.729 4.848 4.120 -0.001 0.000 0.305 264 V C 0.805 176.902 176.094 0.006 0.000 1.073 264 V CA -0.625 61.663 62.300 -0.019 0.000 1.098 264 V CB 1.805 33.542 31.823 -0.143 0.000 1.000 264 V HN 0.645 nan 8.190 nan 0.000 0.484 265 V N 4.904 124.868 119.914 0.084 0.000 2.333 265 V HA 0.270 4.389 4.120 -0.001 0.000 0.274 265 V C 0.270 176.443 176.094 0.132 0.000 1.028 265 V CA -0.506 61.839 62.300 0.074 0.000 0.851 265 V CB 1.165 33.022 31.823 0.056 0.000 1.000 265 V HN 0.804 nan 8.190 nan 0.000 0.456 266 V N 5.407 125.382 119.914 0.102 0.000 2.479 266 V HA 0.138 4.257 4.120 -0.001 0.000 0.281 266 V C 1.378 177.522 176.094 0.083 0.000 1.031 266 V CA 0.881 63.258 62.300 0.128 0.000 1.038 266 V CB 0.919 32.789 31.823 0.079 0.000 0.981 266 V HN 1.085 nan 8.190 nan 0.000 0.478 267 T N 0.844 115.447 114.554 0.082 0.000 2.959 267 T HA 0.249 4.598 4.350 -0.001 0.000 0.254 267 T C 0.297 175.016 174.700 0.031 0.000 1.003 267 T CA -0.158 61.969 62.100 0.044 0.000 0.950 267 T CB 0.214 69.101 68.868 0.033 0.000 1.090 267 T HN 0.703 nan 8.240 nan 0.000 0.503 268 K N 0.242 120.665 120.400 0.039 0.000 2.568 268 K HA 0.629 4.948 4.320 -0.001 0.000 0.273 268 K C -2.256 174.365 176.600 0.034 0.000 0.951 268 K CA -0.958 55.345 56.287 0.027 0.000 0.854 268 K CB 2.190 34.697 32.500 0.013 0.000 1.424 268 K HN -0.066 nan 8.250 nan 0.000 0.427 269 V N 2.036 121.966 119.914 0.025 0.000 2.376 269 V HA 0.212 4.331 4.120 -0.001 0.000 0.287 269 V C -0.830 175.275 176.094 0.018 0.000 1.015 269 V CA -0.384 61.932 62.300 0.026 0.000 0.834 269 V CB 0.847 32.684 31.823 0.025 0.000 1.001 269 V HN 1.001 nan 8.190 nan 0.000 0.428 270 D N 3.717 124.128 120.400 0.017 0.000 2.746 270 D HA -0.161 4.478 4.640 -0.001 0.000 0.241 270 D C 0.569 176.874 176.300 0.009 0.000 1.140 270 D CA 1.057 55.065 54.000 0.012 0.000 0.707 270 D CB -0.658 40.150 40.800 0.013 0.000 1.034 270 D HN 0.901 nan 8.370 nan 0.000 0.423 271 D N -1.031 119.372 120.400 0.006 0.000 2.755 271 D HA -0.295 4.344 4.640 -0.001 0.000 0.228 271 D C 0.577 176.880 176.300 0.006 0.000 1.172 271 D CA 0.884 54.886 54.000 0.004 0.000 0.630 271 D CB -0.690 40.110 40.800 -0.001 0.000 1.040 271 D HN 0.567 nan 8.370 nan 0.000 0.418 272 R N 0.905 121.410 120.500 0.008 0.000 2.205 272 R HA 0.275 4.614 4.340 -0.001 0.000 0.342 272 R C -2.517 173.789 176.300 0.009 0.000 1.058 272 R CA -1.504 54.601 56.100 0.009 0.000 0.904 272 R CB 0.861 31.167 30.300 0.010 0.000 1.089 272 R HN -0.169 nan 8.270 nan 0.000 0.471 273 P HA -0.001 nan 4.420 nan 0.000 0.268 273 P C -0.718 176.587 177.300 0.009 0.000 1.205 273 P CA 0.095 63.200 63.100 0.009 0.000 0.771 273 P CB 0.613 32.318 31.700 0.007 0.000 0.858 274 I N 3.322 123.900 120.570 0.012 0.000 2.389 274 I HA 0.216 4.386 4.170 -0.001 0.000 0.288 274 I C 1.071 177.194 176.117 0.010 0.000 0.999 274 I CA -0.184 61.123 61.300 0.011 0.000 1.129 274 I CB 1.175 39.187 38.000 0.019 0.000 1.288 274 I HN 0.511 nan 8.210 nan 0.000 0.444 275 N N 3.252 121.955 118.700 0.004 0.000 2.159 275 N HA 0.098 4.837 4.740 -0.001 0.000 0.217 275 N C -0.153 175.357 175.510 -0.000 0.000 1.223 275 N CA -0.305 52.747 53.050 0.004 0.000 0.896 275 N CB 0.847 39.335 38.487 0.002 0.000 1.064 275 N HN 0.549 nan 8.380 nan 0.000 0.518 276 S N -1.936 113.762 115.700 -0.003 0.000 2.587 276 S HA 0.620 5.089 4.470 -0.001 0.000 0.269 276 S C 0.671 175.265 174.600 -0.010 0.000 1.154 276 S CA -0.409 57.786 58.200 -0.008 0.000 0.824 276 S CB 1.034 64.225 63.200 -0.015 0.000 1.118 276 S HN 0.063 nan 8.310 nan 0.000 0.462 277 A N 1.059 123.871 122.820 -0.014 0.000 1.883 277 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 277 A C 1.617 179.187 177.584 -0.023 0.000 1.186 277 A CA 2.283 54.309 52.037 -0.017 0.000 0.624 277 A CB -1.330 17.659 19.000 -0.019 0.000 0.822 277 A HN 0.846 nan 8.150 nan 0.000 0.444 278 D N -0.246 120.136 120.400 -0.029 0.000 2.178 278 D HA -0.002 4.637 4.640 -0.001 0.000 0.201 278 D C 2.215 178.492 176.300 -0.039 0.000 0.980 278 D CA 1.329 55.305 54.000 -0.040 0.000 0.842 278 D CB -0.377 40.393 40.800 -0.051 0.000 0.948 278 D HN 0.420 nan 8.370 nan 0.000 0.472 279 A N 0.731 123.533 122.820 -0.031 0.000 1.908 279 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 279 A C 2.254 179.828 177.584 -0.017 0.000 1.181 279 A CA 0.891 52.913 52.037 -0.025 0.000 0.627 279 A CB -0.758 18.233 19.000 -0.015 0.000 0.818 279 A HN 0.277 nan 8.150 nan 0.000 0.445 280 L N -0.287 120.929 121.223 -0.012 0.000 2.056 280 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 280 L C 2.519 179.381 176.870 -0.013 0.000 1.078 280 L CA 1.441 56.277 54.840 -0.007 0.000 0.749 280 L CB -0.350 41.707 42.059 -0.004 0.000 0.901 280 L HN 0.282 nan 8.230 nan 0.000 0.433 281 V N 0.332 120.233 119.914 -0.021 0.000 2.282 281 V HA -0.343 3.776 4.120 -0.001 0.000 0.249 281 V C 2.811 178.888 176.094 -0.028 0.000 1.057 281 V CA 1.868 64.152 62.300 -0.027 0.000 1.032 281 V CB -1.020 30.781 31.823 -0.037 0.000 0.645 281 V HN 0.579 nan 8.190 nan 0.000 0.447 282 A N -0.089 122.711 122.820 -0.033 0.000 1.877 282 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 282 A C 2.447 180.020 177.584 -0.017 0.000 1.186 282 A CA 2.255 54.273 52.037 -0.033 0.000 0.620 282 A CB -0.916 18.058 19.000 -0.043 0.000 0.822 282 A HN 0.597 nan 8.150 nan 0.000 0.443 283 A N -0.641 122.173 122.820 -0.011 0.000 1.908 283 A HA -0.012 4.307 4.320 -0.001 0.000 0.218 283 A C 2.254 179.840 177.584 0.005 0.000 1.181 283 A CA 1.921 53.958 52.037 -0.000 0.000 0.627 283 A CB -0.933 18.069 19.000 0.004 0.000 0.818 283 A HN 0.402 nan 8.150 nan 0.000 0.445 284 V N -0.334 119.582 119.914 0.003 0.000 2.270 284 V HA -0.206 3.913 4.120 -0.001 0.000 0.245 284 V C 2.582 178.686 176.094 0.016 0.000 1.043 284 V CA 2.175 64.481 62.300 0.010 0.000 1.014 284 V CB -0.796 31.032 31.823 0.007 0.000 0.645 284 V HN 0.422 nan 8.190 nan 0.000 0.447 285 R N 1.147 121.652 120.500 0.008 0.000 2.249 285 R HA -0.102 4.238 4.340 -0.001 0.000 0.230 285 R C 2.496 178.809 176.300 0.022 0.000 1.121 285 R CA 1.289 57.397 56.100 0.014 0.000 0.997 285 R CB -1.032 29.257 30.300 -0.019 0.000 0.867 285 R HN 0.733 nan 8.270 nan 0.000 0.465 286 S N -0.469 115.239 115.700 0.014 0.000 2.481 286 S HA 0.009 4.478 4.470 -0.001 0.000 0.231 286 S C 0.501 175.114 174.600 0.022 0.000 0.996 286 S CA 0.394 58.604 58.200 0.016 0.000 0.942 286 S CB 0.102 63.308 63.200 0.010 0.000 0.768 286 S HN -0.064 nan 8.310 nan 0.000 0.520 287 K N 1.253 121.668 120.400 0.025 0.000 2.166 287 K HA 0.733 5.052 4.320 -0.001 0.000 0.245 287 K C -0.164 176.453 176.600 0.030 0.000 0.967 287 K CA -0.370 55.932 56.287 0.024 0.000 0.863 287 K CB 1.601 34.113 32.500 0.021 0.000 1.107 287 K HN 0.219 nan 8.250 nan 0.000 0.436 288 A N 2.401 125.234 122.820 0.022 0.000 2.304 288 A HA 0.453 4.772 4.320 -0.001 0.000 0.271 288 A C -2.254 175.338 177.584 0.014 0.000 1.091 288 A CA -1.401 50.646 52.037 0.016 0.000 0.812 288 A CB -0.374 18.631 19.000 0.008 0.000 1.056 288 A HN 0.345 nan 8.150 nan 0.000 0.489 289 P HA 0.230 nan 4.420 nan 0.000 0.262 289 P C 0.952 178.253 177.300 0.003 0.000 1.182 289 P CA 2.021 65.122 63.100 0.003 0.000 0.761 289 P CB 0.523 32.216 31.700 -0.011 0.000 0.795 290 G N 1.761 110.564 108.800 0.005 0.000 2.199 290 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.254 290 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.254 290 G C 0.462 175.366 174.900 0.007 0.000 0.982 290 G CA -0.003 45.100 45.100 0.005 0.000 0.632 290 G HN 0.855 nan 8.290 nan 0.000 0.529 291 A N 0.243 123.069 122.820 0.009 0.000 2.462 291 A HA 0.615 4.934 4.320 -0.001 0.000 0.243 291 A C 0.671 178.262 177.584 0.013 0.000 1.076 291 A CA 1.382 53.425 52.037 0.011 0.000 0.773 291 A CB 0.337 19.345 19.000 0.013 0.000 1.010 291 A HN 0.782 nan 8.150 nan 0.000 0.493 292 T N 1.628 116.189 114.554 0.013 0.000 2.824 292 T HA 0.538 4.888 4.350 -0.001 0.000 0.280 292 T C -0.642 174.068 174.700 0.016 0.000 0.995 292 T CA -0.304 61.805 62.100 0.015 0.000 1.009 292 T CB 1.213 70.089 68.868 0.013 0.000 0.955 292 T HN 0.513 nan 8.240 nan 0.000 0.452 293 V N 2.161 122.088 119.914 0.021 0.000 2.686 293 V HA 0.689 4.808 4.120 -0.001 0.000 0.306 293 V C -0.442 175.670 176.094 0.030 0.000 1.065 293 V CA -1.033 61.281 62.300 0.023 0.000 0.894 293 V CB 1.960 33.797 31.823 0.024 0.000 1.004 293 V HN 1.079 nan 8.190 nan 0.000 0.424 294 A N 5.538 128.374 122.820 0.027 0.000 2.302 294 A HA 0.698 5.018 4.320 -0.001 0.000 0.295 294 A C -0.803 176.807 177.584 0.044 0.000 1.235 294 A CA -0.082 51.974 52.037 0.030 0.000 0.876 294 A CB 0.179 19.188 19.000 0.016 0.000 1.133 294 A HN 0.791 nan 8.150 nan 0.000 0.533 295 L N 3.549 124.817 121.223 0.075 0.000 2.276 295 L HA 0.472 4.811 4.340 -0.001 0.000 0.286 295 L C -0.045 176.913 176.870 0.146 0.000 1.024 295 L CA 0.363 55.275 54.840 0.121 0.000 0.826 295 L CB 1.625 43.777 42.059 0.156 0.000 1.211 295 L HN 0.640 nan 8.230 nan 0.000 0.422 296 T N 5.758 120.362 114.554 0.083 0.000 2.795 296 T HA 0.640 4.989 4.350 -0.001 0.000 0.282 296 T C -0.612 174.134 174.700 0.078 0.000 0.980 296 T CA -0.088 61.998 62.100 -0.024 0.000 1.012 296 T CB 0.526 69.366 68.868 -0.046 0.000 0.936 296 T HN 0.390 nan 8.240 nan 0.000 0.457 297 F N -0.195 119.755 119.950 -0.002 0.000 2.664 297 F HA 0.669 5.196 4.527 0.000 0.000 0.317 297 F C -0.826 174.973 175.800 -0.002 0.000 1.108 297 F CA -1.482 56.517 58.000 -0.002 0.000 0.957 297 F CB 1.363 40.362 39.000 -0.002 0.000 1.365 297 F HN 0.302 nan 8.300 nan 0.000 0.475 298 Q N 1.280 121.214 119.800 0.224 0.000 2.293 298 Q HA 0.360 4.699 4.340 -0.001 0.000 0.261 298 Q C -1.568 174.570 176.000 0.231 0.000 0.960 298 Q CA -0.922 54.963 55.803 0.136 0.000 0.882 298 Q CB 2.136 30.921 28.738 0.077 0.000 1.275 298 Q HN 0.765 nan 8.270 nan 0.000 0.445 299 D N 1.473 121.979 120.400 0.178 0.000 2.210 299 D HA 0.183 4.822 4.640 -0.001 0.000 0.249 299 D C -1.951 174.393 176.300 0.074 0.000 1.078 299 D CA -1.963 52.121 54.000 0.140 0.000 0.875 299 D CB 1.083 41.966 40.800 0.139 0.000 1.175 299 D HN 0.120 nan 8.370 nan 0.000 0.440 300 P HA -0.252 nan 4.420 nan 0.000 0.220 300 P C 1.117 178.434 177.300 0.027 0.000 1.144 300 P CA 1.022 64.143 63.100 0.034 0.000 0.808 300 P CB 0.142 31.858 31.700 0.026 0.000 0.763 301 S N -1.892 113.826 115.700 0.030 0.000 2.359 301 S HA -0.016 4.453 4.470 -0.001 0.000 0.224 301 S C 1.690 176.301 174.600 0.018 0.000 1.035 301 S CA 1.836 60.050 58.200 0.023 0.000 1.018 301 S CB -0.752 62.463 63.200 0.026 0.000 0.876 301 S HN 0.416 nan 8.310 nan 0.000 0.448 302 G N -0.581 108.231 108.800 0.020 0.000 2.276 302 G HA2 0.080 4.039 3.960 -0.001 0.000 0.177 302 G HA3 0.080 4.039 3.960 -0.001 0.000 0.177 302 G C 0.046 174.949 174.900 0.005 0.000 1.017 302 G CA -0.236 44.872 45.100 0.012 0.000 0.750 302 G HN 0.804 nan 8.290 nan 0.000 0.506 303 G N -0.610 108.193 108.800 0.005 0.000 2.552 303 G HA2 0.752 4.711 3.960 -0.001 0.000 0.324 303 G HA3 0.752 4.711 3.960 -0.001 0.000 0.324 303 G C -0.590 174.290 174.900 -0.033 0.000 1.217 303 G CA 0.176 45.267 45.100 -0.014 0.000 0.989 303 G HN 1.019 nan 8.290 nan 0.000 0.490 304 S N -1.258 114.393 115.700 -0.083 0.000 2.548 304 S HA 0.753 5.222 4.470 -0.001 0.000 0.276 304 S C -0.734 173.716 174.600 -0.251 0.000 1.129 304 S CA -0.726 57.379 58.200 -0.158 0.000 0.931 304 S CB 1.740 64.873 63.200 -0.111 0.000 1.068 304 S HN 0.710 nan 8.310 nan 0.000 0.480 305 R N 1.309 121.517 120.500 -0.487 0.000 2.668 305 R HA 0.638 4.977 4.340 -0.001 0.000 0.272 305 R C -1.591 174.329 176.300 -0.633 0.000 1.019 305 R CA -0.370 55.392 56.100 -0.564 0.000 0.894 305 R CB 2.190 32.069 30.300 -0.703 0.000 1.228 305 R HN 0.597 nan 8.270 nan 0.000 0.460 306 T N 2.860 117.220 114.554 -0.324 0.000 2.812 306 T HA 0.475 4.824 4.350 -0.001 0.000 0.282 306 T C -0.990 173.675 174.700 -0.059 0.000 0.990 306 T CA -0.629 61.365 62.100 -0.176 0.000 0.960 306 T CB 1.313 70.124 68.868 -0.094 0.000 0.948 306 T HN 0.376 nan 8.240 nan 0.000 0.438 307 V N 1.583 121.529 119.914 0.054 0.000 2.680 307 V HA 0.661 4.781 4.120 -0.001 0.000 0.309 307 V C -0.688 175.453 176.094 0.077 0.000 1.052 307 V CA -1.160 61.200 62.300 0.099 0.000 0.908 307 V CB 1.988 33.926 31.823 0.192 0.000 1.001 307 V HN 0.654 nan 8.190 nan 0.000 0.431 308 Q N 2.581 122.412 119.800 0.051 0.000 2.279 308 Q HA 0.597 4.937 4.340 -0.001 0.000 0.256 308 Q C -0.717 175.308 176.000 0.042 0.000 0.937 308 Q CA -0.330 55.496 55.803 0.039 0.000 0.933 308 Q CB 1.930 30.683 28.738 0.025 0.000 1.189 308 Q HN 0.718 nan 8.270 nan 0.000 0.417 309 V N 2.562 122.499 119.914 0.039 0.000 2.444 309 V HA 0.287 4.406 4.120 -0.001 0.000 0.294 309 V C -0.074 176.033 176.094 0.023 0.000 1.022 309 V CA -0.694 61.626 62.300 0.032 0.000 0.850 309 V CB 1.939 33.783 31.823 0.035 0.000 0.992 309 V HN 0.699 nan 8.190 nan 0.000 0.426 310 T N 6.796 121.361 114.554 0.018 0.000 2.747 310 T HA 0.497 4.846 4.350 -0.001 0.000 0.301 310 T C 0.086 174.793 174.700 0.012 0.000 0.952 310 T CA -0.184 61.924 62.100 0.014 0.000 0.983 310 T CB 0.085 68.960 68.868 0.011 0.000 0.930 310 T HN 0.342 nan 8.240 nan 0.000 0.494 311 L N 2.716 123.946 121.223 0.013 0.000 2.461 311 L HA 0.421 4.760 4.340 -0.001 0.000 0.272 311 L C 1.466 178.342 176.870 0.011 0.000 1.197 311 L CA -0.308 54.540 54.840 0.013 0.000 0.836 311 L CB 0.229 42.298 42.059 0.016 0.000 1.105 311 L HN 0.693 nan 8.230 nan 0.000 0.477 312 G N 1.814 110.620 108.800 0.010 0.000 2.531 312 G HA2 0.247 4.206 3.960 -0.001 0.000 0.253 312 G HA3 0.247 4.206 3.960 -0.001 0.000 0.253 312 G C -0.820 174.086 174.900 0.011 0.000 1.439 312 G CA -0.435 44.670 45.100 0.008 0.000 1.056 312 G HN 0.515 nan 8.290 nan 0.000 0.555 313 K N -0.434 119.971 120.400 0.008 0.000 2.259 313 K HA 0.537 4.856 4.320 -0.001 0.000 0.252 313 K C 0.192 176.802 176.600 0.016 0.000 0.936 313 K CA 0.395 56.685 56.287 0.005 0.000 0.810 313 K CB 1.563 34.058 32.500 -0.009 0.000 1.143 313 K HN 1.273 nan 8.250 nan 0.000 0.427 314 A N 0.000 122.840 122.820 0.033 0.000 2.254 314 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 314 A CA 0.000 52.077 52.037 0.067 0.000 0.836 314 A CB 0.000 19.024 19.000 0.040 0.000 0.831 314 A HN 0.000 nan 8.150 nan 0.000 0.486