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 1akm_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGFYHKHFLK LLDFTPAELN SLLQLAAKLK ADKKSGKEEA KLTGKNIALI DATA SEQUENCE FEKDSTRTRC SFEVAAYDQG ARVTYLGPSG SQIGHKESIK DTARVLGRMY DATA SEQUENCE DGIQYRGYGQ EIVETLAEYA SVPVWNGLTN EFHPTQLLAD LLTMQEHLPG DATA SEQUENCE KAFNEMTLVY AGDARNNMGN SMLEAAALTG LDLRLVAPQA CWPEAALVTE DATA SEQUENCE CRALAQQNGG NITLTEDVAK GVEGADFIYT DVWVXXXXXX XXXXXRIALL DATA SEQUENCE REYQVNSKMM QLTGNPEVKF LHCLPAFHDD QTTLGKKMAE EFGLHGGMEV DATA SEQUENCE TDEVFESAAS IVFDQAENRM HTIKAVMVAT LSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.519 174.600 -0.134 0.000 1.055 1 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 1 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 2 G N 1.232 110.027 108.800 -0.008 0.000 2.321 2 G HA2 0.355 4.314 3.960 -0.001 0.000 0.237 2 G HA3 0.355 4.314 3.960 -0.001 0.000 0.237 2 G C -0.062 174.904 174.900 0.110 0.000 1.282 2 G CA -0.047 45.115 45.100 0.104 0.000 0.886 2 G HN 0.243 nan 8.290 nan 0.000 0.528 3 F N 0.849 120.933 119.950 0.224 0.000 2.780 3 F HA 0.122 4.648 4.527 -0.001 0.000 0.299 3 F C 1.167 177.143 175.800 0.294 0.000 1.146 3 F CA -0.303 57.860 58.000 0.272 0.000 1.428 3 F CB -0.213 38.913 39.000 0.210 0.000 1.115 3 F HN 0.480 nan 8.300 nan 0.000 0.583 4 Y N 1.643 122.143 120.300 0.333 0.000 2.804 4 Y HA -0.088 4.462 4.550 -0.001 0.000 0.338 4 Y C 0.704 176.809 175.900 0.342 0.000 1.252 4 Y CA 0.073 58.355 58.100 0.302 0.000 1.576 4 Y CB -0.899 37.692 38.460 0.218 0.000 1.223 4 Y HN 0.284 nan 8.280 nan 0.000 0.536 5 H N 1.827 120.720 119.070 -0.296 0.000 3.080 5 H HA -0.222 4.333 4.556 -0.001 0.000 0.254 5 H C -0.066 175.180 175.328 -0.137 0.000 1.179 5 H CA 0.926 56.803 56.048 -0.285 0.000 1.144 5 H CB -1.023 28.466 29.762 -0.455 0.000 1.261 5 H HN 0.599 nan 8.280 nan 0.000 0.333 6 K N 0.524 121.017 120.400 0.155 0.000 2.118 6 K HA 0.362 4.682 4.320 -0.001 0.000 0.264 6 K C 0.401 177.156 176.600 0.258 0.000 1.000 6 K CA -0.613 55.753 56.287 0.131 0.000 0.929 6 K CB 1.096 33.776 32.500 0.300 0.000 1.021 6 K HN 0.360 nan 8.250 nan 0.000 0.463 7 H N -0.109 119.106 119.070 0.242 0.000 2.548 7 H HA 0.158 4.714 4.556 -0.001 0.000 0.366 7 H C -0.879 174.807 175.328 0.596 0.000 1.433 7 H CA -0.332 55.863 56.048 0.246 0.000 1.443 7 H CB 0.476 30.284 29.762 0.078 0.000 1.594 7 H HN 0.400 nan 8.280 nan 0.000 0.608 8 F N 1.571 121.845 119.950 0.539 0.000 2.931 8 F HA 0.241 4.767 4.527 -0.001 0.000 0.375 8 F C -0.938 175.096 175.800 0.391 0.000 1.243 8 F CA -0.216 58.136 58.000 0.587 0.000 1.206 8 F CB 0.110 39.432 39.000 0.537 0.000 1.643 8 F HN 0.311 nan 8.300 nan 0.000 0.593 9 L N 3.165 124.378 121.223 -0.018 0.000 2.575 9 L HA 0.310 4.650 4.340 -0.001 0.000 0.228 9 L C 0.099 176.844 176.870 -0.208 0.000 1.075 9 L CA 0.086 54.891 54.840 -0.059 0.000 0.867 9 L CB 0.078 42.107 42.059 -0.051 0.000 1.097 9 L HN 0.380 nan 8.230 nan 0.000 0.485 10 K N -1.658 118.515 120.400 -0.377 0.000 2.607 10 K HA 0.300 4.620 4.320 -0.001 0.000 0.287 10 K C -0.128 176.248 176.600 -0.374 0.000 0.996 10 K CA -0.818 55.173 56.287 -0.493 0.000 0.876 10 K CB 1.375 33.368 32.500 -0.844 0.000 1.496 10 K HN -0.227 nan 8.250 nan 0.000 0.415 11 L N 0.823 121.892 121.223 -0.257 0.000 2.131 11 L HA 0.022 4.361 4.340 -0.001 0.000 0.206 11 L C 2.018 178.901 176.870 0.022 0.000 1.087 11 L CA 0.931 55.753 54.840 -0.030 0.000 0.767 11 L CB -0.231 41.827 42.059 -0.002 0.000 0.917 11 L HN 0.598 nan 8.230 nan 0.000 0.441 12 L N -0.242 120.905 121.223 -0.127 0.000 2.549 12 L HA -0.161 4.179 4.340 -0.001 0.000 0.229 12 L C 1.180 177.953 176.870 -0.162 0.000 1.158 12 L CA 0.360 55.134 54.840 -0.109 0.000 0.842 12 L CB -0.380 41.599 42.059 -0.134 0.000 0.952 12 L HN 0.248 nan 8.230 nan 0.000 0.452 13 D N -0.463 119.773 120.400 -0.273 0.000 2.363 13 D HA 0.033 4.673 4.640 -0.001 0.000 0.226 13 D C -0.023 175.852 176.300 -0.709 0.000 1.020 13 D CA 0.705 54.416 54.000 -0.483 0.000 0.892 13 D CB 0.056 40.474 40.800 -0.637 0.000 0.900 13 D HN 0.085 nan 8.370 nan 0.000 0.531 14 F N -0.164 119.759 119.950 -0.044 0.000 2.561 14 F HA 0.270 4.796 4.527 -0.001 0.000 0.321 14 F C 1.025 176.820 175.800 -0.009 0.000 1.065 14 F CA -1.259 56.738 58.000 -0.004 0.000 0.934 14 F CB 1.284 40.357 39.000 0.121 0.000 1.215 14 F HN -0.376 nan 8.300 nan 0.000 0.471 15 T N -1.082 113.563 114.554 0.152 0.000 2.847 15 T HA 0.291 4.640 4.350 -0.001 0.000 0.279 15 T C -1.881 172.897 174.700 0.130 0.000 0.984 15 T CA -1.806 60.348 62.100 0.091 0.000 0.988 15 T CB 1.489 70.383 68.868 0.045 0.000 1.040 15 T HN 0.360 nan 8.240 nan 0.000 0.528 16 P HA -0.046 nan 4.420 nan 0.000 0.219 16 P C 1.366 178.740 177.300 0.122 0.000 1.146 16 P CA 1.192 64.360 63.100 0.114 0.000 0.808 16 P CB -0.304 31.450 31.700 0.090 0.000 0.779 17 A N 0.258 123.138 122.820 0.100 0.000 1.970 17 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 17 A C 2.204 179.868 177.584 0.132 0.000 1.170 17 A CA 0.994 53.088 52.037 0.096 0.000 0.645 17 A CB -0.792 18.245 19.000 0.062 0.000 0.816 17 A HN 0.153 nan 8.150 nan 0.000 0.447 18 E N -0.523 119.764 120.200 0.144 0.000 2.028 18 E HA -0.141 4.208 4.350 -0.001 0.000 0.190 18 E C 1.943 178.795 176.600 0.419 0.000 0.984 18 E CA 1.042 57.566 56.400 0.207 0.000 0.800 18 E CB -0.306 29.423 29.700 0.049 0.000 0.758 18 E HN 0.451 nan 8.360 nan 0.000 0.448 19 L N 2.414 123.820 121.223 0.305 0.000 1.997 19 L HA -0.285 4.054 4.340 -0.001 0.000 0.216 19 L C 2.059 179.035 176.870 0.176 0.000 1.074 19 L CA 1.915 56.890 54.840 0.225 0.000 0.763 19 L CB -0.685 41.480 42.059 0.177 0.000 0.890 19 L HN 0.163 nan 8.230 nan 0.000 0.434 20 N N -1.433 117.370 118.700 0.171 0.000 2.149 20 N HA -0.201 4.539 4.740 -0.001 0.000 0.188 20 N C 1.699 177.271 175.510 0.104 0.000 1.019 20 N CA 1.536 54.668 53.050 0.137 0.000 0.857 20 N CB 0.053 38.608 38.487 0.113 0.000 0.997 20 N HN 0.477 nan 8.380 nan 0.000 0.426 21 S N 1.170 116.957 115.700 0.144 0.000 2.355 21 S HA -0.046 4.424 4.470 -0.001 0.000 0.222 21 S C 2.093 176.712 174.600 0.031 0.000 1.031 21 S CA 0.607 58.887 58.200 0.133 0.000 0.993 21 S CB -0.290 63.073 63.200 0.271 0.000 0.859 21 S HN 0.278 nan 8.310 nan 0.000 0.453 22 L N 1.188 122.384 121.223 -0.045 0.000 1.990 22 L HA -0.167 4.173 4.340 -0.001 0.000 0.213 22 L C 2.360 179.127 176.870 -0.173 0.000 1.072 22 L CA 1.339 55.998 54.840 -0.302 0.000 0.755 22 L CB -0.614 41.198 42.059 -0.411 0.000 0.889 22 L HN 0.298 nan 8.230 nan 0.000 0.432 23 L N -0.994 120.189 121.223 -0.067 0.000 2.042 23 L HA -0.255 4.085 4.340 -0.001 0.000 0.210 23 L C 2.811 179.661 176.870 -0.034 0.000 1.076 23 L CA 1.048 55.872 54.840 -0.026 0.000 0.749 23 L CB -0.502 41.600 42.059 0.073 0.000 0.893 23 L HN 0.379 nan 8.230 nan 0.000 0.432 24 Q N -0.580 119.204 119.800 -0.026 0.000 2.119 24 Q HA -0.161 4.179 4.340 -0.001 0.000 0.201 24 Q C 2.162 178.126 176.000 -0.060 0.000 0.972 24 Q CA 1.182 56.964 55.803 -0.036 0.000 0.847 24 Q CB -0.563 28.164 28.738 -0.017 0.000 0.903 24 Q HN 0.340 nan 8.270 nan 0.000 0.433 25 L N 0.736 121.910 121.223 -0.082 0.000 2.042 25 L HA -0.105 4.235 4.340 -0.001 0.000 0.210 25 L C 2.018 178.820 176.870 -0.113 0.000 1.076 25 L CA 2.143 56.921 54.840 -0.104 0.000 0.749 25 L CB -0.977 40.990 42.059 -0.152 0.000 0.893 25 L HN 0.139 nan 8.230 nan 0.000 0.432 26 A N -0.609 122.136 122.820 -0.126 0.000 1.940 26 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 26 A C 2.415 179.945 177.584 -0.090 0.000 1.176 26 A CA 1.906 53.880 52.037 -0.105 0.000 0.631 26 A CB -1.082 17.857 19.000 -0.101 0.000 0.814 26 A HN 0.584 nan 8.150 nan 0.000 0.446 27 A N -0.690 122.076 122.820 -0.090 0.000 1.970 27 A HA -0.029 4.290 4.320 -0.001 0.000 0.216 27 A C 2.084 179.604 177.584 -0.108 0.000 1.170 27 A CA 1.670 53.645 52.037 -0.105 0.000 0.645 27 A CB -0.341 18.613 19.000 -0.078 0.000 0.816 27 A HN 0.536 nan 8.150 nan 0.000 0.447 28 K N -0.093 120.255 120.400 -0.086 0.000 2.026 28 K HA -0.047 4.273 4.320 -0.001 0.000 0.208 28 K C 1.770 178.321 176.600 -0.082 0.000 1.048 28 K CA 1.392 57.634 56.287 -0.075 0.000 0.929 28 K CB -0.310 32.155 32.500 -0.059 0.000 0.713 28 K HN 0.460 nan 8.250 nan 0.000 0.439 29 L N 0.929 122.104 121.223 -0.081 0.000 2.131 29 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 29 L C 2.619 179.438 176.870 -0.084 0.000 1.092 29 L CA 1.170 55.973 54.840 -0.061 0.000 0.759 29 L CB -0.373 41.659 42.059 -0.046 0.000 0.903 29 L HN 0.236 nan 8.230 nan 0.000 0.435 30 K N 0.677 120.953 120.400 -0.207 0.000 2.002 30 K HA -0.183 4.137 4.320 -0.001 0.000 0.209 30 K C 2.207 178.653 176.600 -0.257 0.000 1.048 30 K CA 1.426 57.420 56.287 -0.489 0.000 0.930 30 K CB -0.135 31.938 32.500 -0.711 0.000 0.714 30 K HN 0.230 nan 8.250 nan 0.000 0.438 31 A N 1.391 124.105 122.820 -0.176 0.000 1.933 31 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 31 A C 1.644 179.181 177.584 -0.079 0.000 1.175 31 A CA 2.088 54.056 52.037 -0.115 0.000 0.628 31 A CB -0.616 18.329 19.000 -0.092 0.000 0.814 31 A HN 0.429 nan 8.150 nan 0.000 0.444 32 D N -0.562 119.798 120.400 -0.067 0.000 2.117 32 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 32 D C 1.925 178.208 176.300 -0.028 0.000 0.982 32 D CA 1.432 55.407 54.000 -0.041 0.000 0.828 32 D CB -0.202 40.577 40.800 -0.035 0.000 0.967 32 D HN 0.536 nan 8.370 nan 0.000 0.464 33 K N 0.902 121.289 120.400 -0.022 0.000 2.025 33 K HA -0.101 4.218 4.320 -0.001 0.000 0.207 33 K C 1.772 178.370 176.600 -0.004 0.000 1.049 33 K CA 0.957 57.247 56.287 0.005 0.000 0.933 33 K CB 0.134 32.664 32.500 0.050 0.000 0.714 33 K HN -0.011 nan 8.250 nan 0.000 0.438 34 K N 0.405 120.790 120.400 -0.025 0.000 2.209 34 K HA -0.074 4.245 4.320 -0.001 0.000 0.204 34 K C 1.733 178.320 176.600 -0.022 0.000 1.048 34 K CA 1.518 57.791 56.287 -0.023 0.000 0.940 34 K CB -0.019 32.454 32.500 -0.045 0.000 0.729 34 K HN 0.203 nan 8.250 nan 0.000 0.451 35 S N -0.512 115.172 115.700 -0.027 0.000 2.614 35 S HA 0.188 4.657 4.470 -0.001 0.000 0.230 35 S C 1.106 175.696 174.600 -0.015 0.000 0.952 35 S CA 0.123 58.310 58.200 -0.022 0.000 0.949 35 S CB 0.355 63.538 63.200 -0.027 0.000 0.786 35 S HN 0.406 nan 8.310 nan 0.000 0.478 36 G N 2.287 111.081 108.800 -0.010 0.000 2.168 36 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.257 36 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.257 36 G C 0.078 174.974 174.900 -0.006 0.000 0.997 36 G CA 0.610 45.706 45.100 -0.006 0.000 0.708 36 G HN 0.869 nan 8.290 nan 0.000 0.520 37 K N -0.168 120.226 120.400 -0.010 0.000 3.206 37 K HA 0.502 4.821 4.320 -0.001 0.000 0.180 37 K C -0.089 176.505 176.600 -0.010 0.000 1.088 37 K CA -0.512 55.769 56.287 -0.009 0.000 0.872 37 K CB 0.891 33.384 32.500 -0.011 0.000 0.976 37 K HN 0.327 nan 8.250 nan 0.000 0.564 38 E N 1.987 122.184 120.200 -0.006 0.000 2.316 38 E HA 0.016 4.365 4.350 -0.001 0.000 0.275 38 E C -0.952 175.647 176.600 -0.002 0.000 1.029 38 E CA -0.195 56.202 56.400 -0.005 0.000 0.871 38 E CB 0.756 30.458 29.700 0.003 0.000 1.022 38 E HN 0.330 nan 8.360 nan 0.000 0.418 39 E N 3.161 123.358 120.200 -0.006 0.000 2.035 39 E HA 0.279 4.629 4.350 -0.001 0.000 0.271 39 E C -0.936 175.665 176.600 0.001 0.000 0.953 39 E CA -0.655 55.743 56.400 -0.002 0.000 0.777 39 E CB 1.213 30.910 29.700 -0.006 0.000 1.104 39 E HN 0.624 nan 8.360 nan 0.000 0.408 40 A N 4.405 127.231 122.820 0.009 0.000 2.500 40 A HA -0.030 4.289 4.320 -0.001 0.000 0.285 40 A C 0.732 178.327 177.584 0.019 0.000 1.183 40 A CA 0.387 52.434 52.037 0.017 0.000 0.851 40 A CB -0.031 18.985 19.000 0.027 0.000 1.091 40 A HN 0.606 nan 8.150 nan 0.000 0.521 41 K N 2.262 122.671 120.400 0.016 0.000 2.374 41 K HA 0.228 4.547 4.320 -0.001 0.000 0.196 41 K C -0.005 176.620 176.600 0.041 0.000 1.023 41 K CA 0.289 56.590 56.287 0.022 0.000 1.103 41 K CB 0.187 32.694 32.500 0.010 0.000 0.848 41 K HN 0.743 nan 8.250 nan 0.000 0.528 42 L N 0.766 122.017 121.223 0.048 0.000 3.218 42 L HA 0.139 4.478 4.340 -0.001 0.000 0.279 42 L C 0.542 177.458 176.870 0.077 0.000 1.287 42 L CA -0.088 54.794 54.840 0.070 0.000 1.024 42 L CB 0.603 42.704 42.059 0.069 0.000 1.409 42 L HN -0.054 nan 8.230 nan 0.000 0.580 43 T N -0.021 114.572 114.554 0.065 0.000 3.320 43 T HA -0.022 4.328 4.350 -0.001 0.000 0.262 43 T C 1.479 176.220 174.700 0.068 0.000 1.187 43 T CA 1.153 63.291 62.100 0.064 0.000 1.038 43 T CB -0.045 68.852 68.868 0.048 0.000 0.939 43 T HN 0.609 nan 8.240 nan 0.000 0.550 44 G N 0.132 108.978 108.800 0.077 0.000 3.738 44 G HA2 0.131 4.091 3.960 -0.001 0.000 0.241 44 G HA3 0.131 4.091 3.960 -0.001 0.000 0.241 44 G C 0.145 175.096 174.900 0.085 0.000 1.068 44 G CA -0.481 44.663 45.100 0.073 0.000 0.899 44 G HN 0.179 nan 8.290 nan 0.000 0.519 45 K N 1.599 122.063 120.400 0.105 0.000 2.237 45 K HA 0.313 4.632 4.320 -0.001 0.000 0.270 45 K C -0.741 175.950 176.600 0.152 0.000 1.015 45 K CA -0.221 56.142 56.287 0.127 0.000 0.949 45 K CB 0.952 33.539 32.500 0.146 0.000 0.976 45 K HN 0.025 nan 8.250 nan 0.000 0.472 46 N N 2.516 121.321 118.700 0.174 0.000 2.399 46 N HA 0.382 5.121 4.740 -0.001 0.000 0.280 46 N C -0.491 175.260 175.510 0.403 0.000 1.008 46 N CA -0.436 52.762 53.050 0.246 0.000 0.894 46 N CB 1.393 39.952 38.487 0.119 0.000 1.273 46 N HN 0.372 nan 8.380 nan 0.000 0.486 47 I N 1.157 121.949 120.570 0.370 0.000 2.460 47 I HA 0.535 4.705 4.170 -0.001 0.000 0.298 47 I C 0.185 176.356 176.117 0.089 0.000 0.989 47 I CA -0.888 60.586 61.300 0.290 0.000 1.173 47 I CB 1.724 39.889 38.000 0.276 0.000 1.338 47 I HN 0.383 nan 8.210 nan 0.000 0.456 48 A N 7.354 130.042 122.820 -0.221 0.000 2.318 48 A HA 0.790 5.110 4.320 -0.001 0.000 0.324 48 A C -0.782 176.638 177.584 -0.273 0.000 1.170 48 A CA -0.503 51.207 52.037 -0.544 0.000 0.810 48 A CB 0.668 19.075 19.000 -0.988 0.000 1.198 48 A HN 0.684 nan 8.150 nan 0.000 0.484 49 L N 4.151 125.260 121.223 -0.190 0.000 2.301 49 L HA 0.407 4.747 4.340 -0.001 0.000 0.278 49 L C -0.804 175.904 176.870 -0.270 0.000 1.022 49 L CA -0.120 54.588 54.840 -0.220 0.000 0.854 49 L CB 0.764 42.878 42.059 0.092 0.000 1.226 49 L HN 0.588 nan 8.230 nan 0.000 0.429 50 I N 3.047 123.369 120.570 -0.412 0.000 2.325 50 I HA 0.248 4.418 4.170 -0.001 0.000 0.291 50 I C -0.692 175.072 176.117 -0.589 0.000 1.019 50 I CA 0.011 61.114 61.300 -0.328 0.000 1.302 50 I CB 0.784 38.693 38.000 -0.151 0.000 1.401 50 I HN 0.372 nan 8.210 nan 0.000 0.485 51 F N 5.134 124.964 119.950 -0.201 0.000 2.532 51 F HA 0.299 4.825 4.527 -0.001 0.000 0.365 51 F C 1.270 176.957 175.800 -0.188 0.000 1.112 51 F CA -0.497 57.390 58.000 -0.187 0.000 1.082 51 F CB 1.060 40.059 39.000 -0.001 0.000 1.319 51 F HN 0.491 nan 8.300 nan 0.000 0.457 52 E N 1.852 121.956 120.200 -0.159 0.000 2.274 52 E HA -0.043 4.306 4.350 -0.001 0.000 0.194 52 E C 0.041 176.585 176.600 -0.093 0.000 0.996 52 E CA 0.883 57.236 56.400 -0.078 0.000 0.840 52 E CB 0.364 30.015 29.700 -0.082 0.000 0.772 52 E HN 0.482 nan 8.360 nan 0.000 0.491 53 K N 0.922 121.234 120.400 -0.146 0.000 2.464 53 K HA 0.213 4.532 4.320 -0.001 0.000 0.253 53 K C -0.910 175.704 176.600 0.022 0.000 0.933 53 K CA -0.789 55.441 56.287 -0.095 0.000 0.801 53 K CB 2.117 34.492 32.500 -0.208 0.000 1.271 53 K HN -0.153 nan 8.250 nan 0.000 0.430 54 D N 0.919 121.329 120.400 0.016 0.000 2.346 54 D HA 0.057 4.697 4.640 -0.001 0.000 0.236 54 D C -0.276 176.005 176.300 -0.031 0.000 1.259 54 D CA 0.825 54.817 54.000 -0.013 0.000 0.898 54 D CB 1.130 41.917 40.800 -0.021 0.000 1.178 54 D HN 0.371 nan 8.370 nan 0.000 0.457 55 S N -0.769 114.850 115.700 -0.135 0.000 2.354 55 S HA 0.072 4.541 4.470 -0.001 0.000 0.306 55 S C 0.658 175.135 174.600 -0.205 0.000 0.900 55 S CA -0.525 57.613 58.200 -0.103 0.000 0.921 55 S CB 0.102 63.310 63.200 0.014 0.000 1.209 55 S HN 0.315 nan 8.310 nan 0.000 0.433 56 T N 4.793 119.270 114.554 -0.128 0.000 2.720 56 T HA -0.159 4.190 4.350 -0.001 0.000 0.268 56 T C 1.834 176.466 174.700 -0.114 0.000 1.037 56 T CA 1.787 63.806 62.100 -0.135 0.000 1.144 56 T CB -0.222 68.610 68.868 -0.061 0.000 0.864 56 T HN 0.662 nan 8.240 nan 0.000 0.444 57 R N 1.000 121.477 120.500 -0.038 0.000 2.057 57 R HA 0.044 4.384 4.340 -0.001 0.000 0.229 57 R C 2.912 179.249 176.300 0.063 0.000 1.136 57 R CA 1.566 57.677 56.100 0.018 0.000 0.952 57 R CB -1.158 29.177 30.300 0.059 0.000 0.848 57 R HN 0.273 nan 8.270 nan 0.000 0.430 58 T N 0.830 115.465 114.554 0.135 0.000 2.746 58 T HA -0.148 4.201 4.350 -0.001 0.000 0.267 58 T C 1.774 176.692 174.700 0.362 0.000 1.039 58 T CA 1.298 63.592 62.100 0.324 0.000 1.142 58 T CB -0.175 68.998 68.868 0.508 0.000 0.866 58 T HN 0.227 nan 8.240 nan 0.000 0.444 59 R N 0.198 120.722 120.500 0.040 0.000 2.083 59 R HA -0.126 4.214 4.340 -0.001 0.000 0.237 59 R C 2.566 178.873 176.300 0.011 0.000 1.137 59 R CA 1.852 57.909 56.100 -0.072 0.000 0.951 59 R CB -0.713 29.218 30.300 -0.615 0.000 0.851 59 R HN 0.414 nan 8.270 nan 0.000 0.434 60 C N -0.191 119.081 119.300 -0.047 0.000 2.429 60 C HA -0.024 4.435 4.460 -0.001 0.000 0.277 60 C C 2.866 177.850 174.990 -0.009 0.000 1.262 60 C CA 0.983 59.981 59.018 -0.033 0.000 1.733 60 C CB -0.861 26.856 27.740 -0.038 0.000 2.010 60 C HN 0.534 nan 8.230 nan 0.000 0.483 61 S N 0.592 116.297 115.700 0.008 0.000 2.382 61 S HA -0.118 4.352 4.470 -0.001 0.000 0.228 61 S C 1.490 176.016 174.600 -0.123 0.000 1.027 61 S CA 1.486 59.637 58.200 -0.081 0.000 0.991 61 S CB -0.449 62.684 63.200 -0.111 0.000 0.823 61 S HN 0.577 nan 8.310 nan 0.000 0.469 62 F N 1.769 121.684 119.950 -0.057 0.000 2.206 62 F HA 0.020 4.547 4.527 -0.001 0.000 0.298 62 F C 2.504 178.204 175.800 -0.167 0.000 1.090 62 F CA 0.862 58.816 58.000 -0.078 0.000 1.323 62 F CB -0.191 38.833 39.000 0.040 0.000 1.028 62 F HN 0.197 nan 8.300 nan 0.000 0.492 63 E N -0.179 120.010 120.200 -0.018 0.000 2.028 63 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 63 E C 2.394 178.718 176.600 -0.459 0.000 0.988 63 E CA 1.524 57.700 56.400 -0.374 0.000 0.799 63 E CB -0.484 29.063 29.700 -0.254 0.000 0.755 63 E HN 0.148 nan 8.360 nan 0.000 0.447 64 V N 1.719 121.557 119.914 -0.128 0.000 2.332 64 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 64 V C 2.389 178.456 176.094 -0.045 0.000 1.055 64 V CA 1.920 64.224 62.300 0.007 0.000 1.038 64 V CB -0.833 30.986 31.823 -0.008 0.000 0.651 64 V HN 0.292 nan 8.190 nan 0.000 0.450 65 A N 0.086 122.824 122.820 -0.136 0.000 1.858 65 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 65 A C 2.463 179.982 177.584 -0.110 0.000 1.190 65 A CA 2.257 54.199 52.037 -0.159 0.000 0.617 65 A CB -0.965 17.870 19.000 -0.276 0.000 0.827 65 A HN 0.575 nan 8.150 nan 0.000 0.443 66 A N -1.210 121.533 122.820 -0.128 0.000 1.883 66 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 66 A C 2.101 179.717 177.584 0.053 0.000 1.186 66 A CA 1.782 53.783 52.037 -0.061 0.000 0.624 66 A CB -0.904 18.045 19.000 -0.085 0.000 0.822 66 A HN 0.573 nan 8.150 nan 0.000 0.444 67 Y N 0.815 121.135 120.300 0.033 0.000 2.224 67 Y HA -0.170 4.380 4.550 -0.001 0.000 0.289 67 Y C 2.198 178.107 175.900 0.015 0.000 1.146 67 Y CA 0.952 59.070 58.100 0.030 0.000 1.182 67 Y CB -0.871 37.605 38.460 0.028 0.000 0.983 67 Y HN 0.341 nan 8.280 nan 0.000 0.524 68 D N -0.509 119.994 120.400 0.172 0.000 2.144 68 D HA -0.137 4.502 4.640 -0.001 0.000 0.199 68 D C 1.698 178.035 176.300 0.062 0.000 0.984 68 D CA 1.084 55.136 54.000 0.087 0.000 0.834 68 D CB -0.223 40.606 40.800 0.047 0.000 0.955 68 D HN 0.333 nan 8.370 nan 0.000 0.465 69 Q N -0.593 119.239 119.800 0.055 0.000 2.365 69 Q HA 0.188 4.528 4.340 -0.001 0.000 0.203 69 Q C 1.126 177.164 176.000 0.063 0.000 0.929 69 Q CA 0.524 56.351 55.803 0.040 0.000 0.948 69 Q CB 0.806 29.551 28.738 0.011 0.000 1.043 69 Q HN 0.375 nan 8.270 nan 0.000 0.505 70 G N 0.254 109.110 108.800 0.093 0.000 2.157 70 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.239 70 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.239 70 G C 0.259 175.235 174.900 0.127 0.000 0.982 70 G CA 0.159 45.318 45.100 0.097 0.000 0.650 70 G HN 0.562 nan 8.290 nan 0.000 0.527 71 A N -0.494 122.420 122.820 0.157 0.000 2.282 71 A HA 0.929 5.248 4.320 -0.001 0.000 0.319 71 A C 0.385 178.119 177.584 0.249 0.000 1.121 71 A CA -0.317 51.822 52.037 0.171 0.000 0.836 71 A CB 0.746 19.834 19.000 0.146 0.000 1.146 71 A HN 0.489 nan 8.150 nan 0.000 0.494 72 R N -0.213 120.429 120.500 0.237 0.000 2.589 72 R HA 0.618 4.958 4.340 -0.001 0.000 0.293 72 R C -1.115 175.351 176.300 0.276 0.000 0.963 72 R CA -0.485 55.795 56.100 0.300 0.000 0.905 72 R CB 1.873 32.308 30.300 0.225 0.000 1.144 72 R HN 0.391 nan 8.270 nan 0.000 0.459 73 V N 1.620 121.709 119.914 0.292 0.000 2.513 73 V HA 0.430 4.549 4.120 -0.001 0.000 0.299 73 V C -0.443 175.795 176.094 0.240 0.000 1.035 73 V CA -0.481 61.939 62.300 0.200 0.000 0.889 73 V CB 2.253 34.085 31.823 0.015 0.000 0.988 73 V HN 0.776 nan 8.190 nan 0.000 0.440 74 T N 4.821 119.493 114.554 0.196 0.000 2.893 74 T HA 0.298 4.648 4.350 -0.001 0.000 0.324 74 T C -0.825 173.945 174.700 0.118 0.000 1.082 74 T CA -0.137 62.068 62.100 0.175 0.000 0.983 74 T CB 0.077 69.056 68.868 0.185 0.000 1.005 74 T HN 0.509 nan 8.240 nan 0.000 0.475 75 Y N 5.014 125.357 120.300 0.072 0.000 2.436 75 Y HA 0.478 5.027 4.550 -0.001 0.000 0.343 75 Y C -0.810 175.134 175.900 0.073 0.000 1.008 75 Y CA -1.238 56.915 58.100 0.088 0.000 1.241 75 Y CB 0.188 38.708 38.460 0.100 0.000 1.153 75 Y HN 0.514 nan 8.280 nan 0.000 0.521 76 L N 8.011 128.945 121.223 -0.481 0.000 2.313 76 L HA 0.511 4.850 4.340 -0.001 0.000 0.273 76 L C 0.740 177.262 176.870 -0.581 0.000 1.028 76 L CA -0.589 53.985 54.840 -0.443 0.000 0.871 76 L CB 0.711 42.633 42.059 -0.229 0.000 1.242 76 L HN 0.877 nan 8.230 nan 0.000 0.434 77 G N 2.700 111.031 108.800 -0.782 0.000 2.522 77 G HA2 0.501 4.461 3.960 -0.001 0.000 0.304 77 G HA3 0.501 4.461 3.960 -0.001 0.000 0.304 77 G C -2.561 172.273 174.900 -0.111 0.000 1.210 77 G CA -1.355 43.475 45.100 -0.449 0.000 0.960 77 G HN 0.306 nan 8.290 nan 0.000 0.497 78 P HA 0.159 nan 4.420 nan 0.000 0.263 78 P C -0.116 177.195 177.300 0.019 0.000 1.247 78 P CA 0.280 63.398 63.100 0.031 0.000 0.876 78 P CB 0.896 32.628 31.700 0.055 0.000 0.928 79 S N 1.061 116.765 115.700 0.006 0.000 2.842 79 S HA 0.157 4.627 4.470 -0.001 0.000 0.240 79 S C 0.938 175.544 174.600 0.011 0.000 0.987 79 S CA 0.129 58.334 58.200 0.008 0.000 1.166 79 S CB -0.280 62.918 63.200 -0.003 0.000 0.942 79 S HN 0.539 nan 8.310 nan 0.000 0.403 80 G N 2.459 111.263 108.800 0.007 0.000 2.503 80 G HA2 0.443 4.403 3.960 -0.001 0.000 0.257 80 G HA3 0.443 4.403 3.960 -0.001 0.000 0.257 80 G C 0.050 174.971 174.900 0.035 0.000 1.214 80 G CA 0.251 45.364 45.100 0.021 0.000 0.839 80 G HN 0.466 nan 8.290 nan 0.000 0.559 81 S N 1.108 116.840 115.700 0.053 0.000 2.593 81 S HA -0.016 4.453 4.470 -0.001 0.000 0.300 81 S C 0.421 175.065 174.600 0.074 0.000 1.267 81 S CA -0.057 58.180 58.200 0.061 0.000 1.065 81 S CB 0.536 63.861 63.200 0.209 0.000 0.807 81 S HN 0.526 nan 8.310 nan 0.000 0.499 82 Q N 2.636 122.468 119.800 0.054 0.000 2.340 82 Q HA 0.349 4.688 4.340 -0.001 0.000 0.249 82 Q C 0.281 176.345 176.000 0.107 0.000 0.957 82 Q CA -0.463 55.400 55.803 0.100 0.000 0.882 82 Q CB 0.583 29.412 28.738 0.151 0.000 1.235 82 Q HN 0.791 nan 8.270 nan 0.000 0.439 83 I N 1.643 122.284 120.570 0.117 0.000 3.085 83 I HA -0.160 4.010 4.170 -0.001 0.000 0.302 83 I C 1.266 177.418 176.117 0.058 0.000 1.234 83 I CA 1.429 62.778 61.300 0.082 0.000 1.396 83 I CB -0.807 37.247 38.000 0.090 0.000 1.385 83 I HN 0.926 nan 8.210 nan 0.000 0.533 84 G N 4.056 112.879 108.800 0.039 0.000 2.380 84 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.197 84 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.197 84 G C 0.715 175.643 174.900 0.046 0.000 1.001 84 G CA 0.253 45.365 45.100 0.019 0.000 0.668 84 G HN 0.666 nan 8.290 nan 0.000 0.483 85 H N 1.471 120.525 119.070 -0.026 0.000 2.294 85 H HA 0.172 4.727 4.556 -0.001 0.000 0.306 85 H C 2.382 177.697 175.328 -0.022 0.000 1.065 85 H CA 2.338 58.370 56.048 -0.027 0.000 1.343 85 H CB 0.089 29.839 29.762 -0.021 0.000 1.396 85 H HN 0.493 nan 8.280 nan 0.000 0.506 86 K N -0.615 119.734 120.400 -0.086 0.000 2.367 86 K HA 0.098 4.417 4.320 -0.001 0.000 0.195 86 K C 0.026 176.584 176.600 -0.070 0.000 1.060 86 K CA 0.062 56.266 56.287 -0.138 0.000 1.022 86 K CB 0.912 33.370 32.500 -0.071 0.000 0.894 86 K HN 0.281 nan 8.250 nan 0.000 0.540 87 E N 0.741 120.920 120.200 -0.035 0.000 2.340 87 E HA 0.184 4.533 4.350 -0.001 0.000 0.273 87 E C -1.495 175.080 176.600 -0.042 0.000 0.891 87 E CA -0.744 55.633 56.400 -0.038 0.000 0.757 87 E CB 2.302 31.988 29.700 -0.023 0.000 1.231 87 E HN 0.093 nan 8.360 nan 0.000 0.439 88 S N 3.541 119.204 115.700 -0.063 0.000 2.549 88 S HA 0.038 4.508 4.470 -0.001 0.000 0.286 88 S C 1.698 176.244 174.600 -0.091 0.000 1.314 88 S CA -0.617 57.532 58.200 -0.085 0.000 1.062 88 S CB 0.190 63.323 63.200 -0.113 0.000 0.865 88 S HN 0.497 nan 8.310 nan 0.000 0.498 89 I N 4.780 125.295 120.570 -0.093 0.000 2.194 89 I HA -0.169 4.000 4.170 -0.001 0.000 0.246 89 I C 2.421 178.459 176.117 -0.131 0.000 1.093 89 I CA 1.548 62.793 61.300 -0.092 0.000 1.355 89 I CB -1.428 36.520 38.000 -0.087 0.000 1.046 89 I HN 0.755 nan 8.210 nan 0.000 0.413 90 K N 0.632 120.887 120.400 -0.243 0.000 2.113 90 K HA -0.232 4.088 4.320 -0.001 0.000 0.208 90 K C 1.579 178.013 176.600 -0.277 0.000 1.047 90 K CA 1.939 57.936 56.287 -0.483 0.000 0.928 90 K CB 0.062 32.164 32.500 -0.663 0.000 0.716 90 K HN 0.335 nan 8.250 nan 0.000 0.446 91 D N -0.843 119.456 120.400 -0.168 0.000 2.162 91 D HA -0.060 4.580 4.640 -0.001 0.000 0.205 91 D C 1.826 178.095 176.300 -0.052 0.000 0.964 91 D CA 1.000 54.942 54.000 -0.096 0.000 0.847 91 D CB -0.514 40.239 40.800 -0.078 0.000 0.988 91 D HN 0.120 nan 8.370 nan 0.000 0.480 92 T N 1.209 115.736 114.554 -0.045 0.000 2.635 92 T HA -0.214 4.136 4.350 -0.001 0.000 0.267 92 T C 2.001 176.695 174.700 -0.009 0.000 1.040 92 T CA 2.021 64.109 62.100 -0.020 0.000 1.156 92 T CB -0.408 68.447 68.868 -0.022 0.000 0.863 92 T HN 0.204 nan 8.240 nan 0.000 0.430 93 A N 1.352 124.162 122.820 -0.017 0.000 1.851 93 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 93 A C 2.327 179.934 177.584 0.037 0.000 1.195 93 A CA 2.090 54.133 52.037 0.009 0.000 0.622 93 A CB -0.700 18.325 19.000 0.041 0.000 0.831 93 A HN 0.378 nan 8.150 nan 0.000 0.444 94 R N -0.919 119.605 120.500 0.041 0.000 2.117 94 R HA -0.113 4.226 4.340 -0.001 0.000 0.243 94 R C 1.980 178.304 176.300 0.041 0.000 1.143 94 R CA 1.640 57.771 56.100 0.051 0.000 0.968 94 R CB -0.481 29.836 30.300 0.029 0.000 0.863 94 R HN 0.404 nan 8.270 nan 0.000 0.444 95 V N 0.258 120.191 119.914 0.032 0.000 2.346 95 V HA -0.170 3.950 4.120 -0.001 0.000 0.244 95 V C 2.150 178.287 176.094 0.071 0.000 1.037 95 V CA 1.464 63.788 62.300 0.041 0.000 1.029 95 V CB -0.355 31.488 31.823 0.034 0.000 0.663 95 V HN 0.268 nan 8.190 nan 0.000 0.454 96 L N 0.671 121.945 121.223 0.086 0.000 2.043 96 L HA -0.155 4.185 4.340 -0.001 0.000 0.212 96 L C 2.523 179.494 176.870 0.167 0.000 1.075 96 L CA 1.934 56.869 54.840 0.158 0.000 0.752 96 L CB -0.992 41.118 42.059 0.084 0.000 0.891 96 L HN 0.491 nan 8.230 nan 0.000 0.432 97 G N -1.051 107.805 108.800 0.094 0.000 2.509 97 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.218 97 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.218 97 G C 1.624 176.562 174.900 0.062 0.000 1.124 97 G CA 0.059 45.204 45.100 0.076 0.000 0.776 97 G HN 0.151 nan 8.290 nan 0.000 0.547 98 R N -0.490 120.043 120.500 0.054 0.000 2.153 98 R HA 0.242 4.581 4.340 -0.001 0.000 0.218 98 R C 2.140 178.437 176.300 -0.006 0.000 1.072 98 R CA 0.632 56.748 56.100 0.026 0.000 0.990 98 R CB -0.314 29.999 30.300 0.022 0.000 0.889 98 R HN 0.432 nan 8.270 nan 0.000 0.452 99 M N -1.787 117.800 119.600 -0.021 0.000 2.740 99 M HA 0.136 4.615 4.480 -0.001 0.000 0.253 99 M C -0.300 175.802 176.300 -0.329 0.000 1.341 99 M CA 0.462 55.648 55.300 -0.190 0.000 1.176 99 M CB 0.551 32.983 32.600 -0.281 0.000 1.310 99 M HN -0.161 nan 8.290 nan 0.000 0.531 100 Y N 0.447 120.763 120.300 0.026 0.000 2.387 100 Y HA 0.166 4.715 4.550 -0.001 0.000 0.330 100 Y C 0.888 176.802 175.900 0.024 0.000 1.133 100 Y CA -0.734 57.386 58.100 0.033 0.000 1.152 100 Y CB 0.693 39.169 38.460 0.027 0.000 1.215 100 Y HN 0.028 nan 8.280 nan 0.000 0.466 101 D N 1.267 121.787 120.400 0.200 0.000 2.347 101 D HA 0.141 4.780 4.640 -0.001 0.000 0.213 101 D C 0.434 176.796 176.300 0.104 0.000 0.985 101 D CA 0.674 54.749 54.000 0.124 0.000 0.879 101 D CB 0.607 41.486 40.800 0.133 0.000 0.919 101 D HN 0.737 nan 8.370 nan 0.000 0.526 102 G N 0.390 109.271 108.800 0.135 0.000 2.702 102 G HA2 0.516 4.476 3.960 -0.001 0.000 0.296 102 G HA3 0.516 4.476 3.960 -0.001 0.000 0.296 102 G C -1.502 173.351 174.900 -0.078 0.000 1.463 102 G CA -0.648 44.447 45.100 -0.008 0.000 0.890 102 G HN -0.016 nan 8.290 nan 0.000 0.534 103 I N 1.433 121.781 120.570 -0.370 0.000 2.436 103 I HA 0.353 4.522 4.170 -0.001 0.000 0.289 103 I C -0.085 175.847 176.117 -0.307 0.000 1.010 103 I CA -0.800 60.340 61.300 -0.266 0.000 1.098 103 I CB 2.233 40.099 38.000 -0.223 0.000 1.266 103 I HN 0.372 nan 8.210 nan 0.000 0.434 104 Q N 6.093 125.806 119.800 -0.144 0.000 2.235 104 Q HA 0.278 4.617 4.340 -0.001 0.000 0.250 104 Q C -2.000 173.835 176.000 -0.275 0.000 0.909 104 Q CA -0.385 55.307 55.803 -0.184 0.000 0.910 104 Q CB 2.054 30.351 28.738 -0.735 0.000 1.223 104 Q HN 0.631 nan 8.270 nan 0.000 0.432 105 Y N 3.342 123.461 120.300 -0.301 0.000 2.391 105 Y HA 0.504 5.054 4.550 -0.001 0.000 0.341 105 Y C -1.398 174.340 175.900 -0.270 0.000 0.965 105 Y CA -0.883 57.040 58.100 -0.295 0.000 1.067 105 Y CB 1.432 39.788 38.460 -0.173 0.000 1.199 105 Y HN 0.705 nan 8.280 nan 0.000 0.450 106 R N 4.520 124.363 120.500 -1.095 0.000 2.513 106 R HA 0.777 5.116 4.340 -0.001 0.000 0.301 106 R C -0.788 174.896 176.300 -1.027 0.000 0.968 106 R CA -0.049 55.585 56.100 -0.778 0.000 0.872 106 R CB 1.528 31.579 30.300 -0.414 0.000 1.177 106 R HN 0.984 nan 8.270 nan 0.000 0.444 107 G N 2.088 110.422 108.800 -0.777 0.000 2.825 107 G HA2 0.038 3.997 3.960 -0.001 0.000 0.100 107 G HA3 0.038 3.997 3.960 -0.001 0.000 0.100 107 G C -1.174 173.459 174.900 -0.445 0.000 1.195 107 G CA -0.261 44.420 45.100 -0.699 0.000 1.317 107 G HN 0.402 nan 8.290 nan 0.000 0.632 108 Y N 0.797 121.192 120.300 0.159 0.000 3.261 108 Y HA 0.555 5.105 4.550 -0.001 0.000 0.402 108 Y C 1.955 177.940 175.900 0.142 0.000 1.018 108 Y CA 0.534 58.714 58.100 0.133 0.000 1.583 108 Y CB -0.694 37.837 38.460 0.119 0.000 1.391 108 Y HN 0.596 nan 8.280 nan 0.000 0.689 109 G N -0.272 108.707 108.800 0.299 0.000 2.572 109 G HA2 0.116 4.076 3.960 -0.001 0.000 0.261 109 G HA3 0.116 4.076 3.960 -0.001 0.000 0.261 109 G C 0.327 175.317 174.900 0.151 0.000 1.197 109 G CA -0.398 44.803 45.100 0.169 0.000 0.870 109 G HN 0.370 nan 8.290 nan 0.000 0.548 110 Q N -0.219 119.656 119.800 0.126 0.000 2.291 110 Q HA -0.105 4.235 4.340 -0.001 0.000 0.205 110 Q C 2.391 178.419 176.000 0.047 0.000 0.970 110 Q CA 1.437 57.315 55.803 0.125 0.000 0.876 110 Q CB 0.131 28.983 28.738 0.190 0.000 0.935 110 Q HN 0.853 nan 8.270 nan 0.000 0.455 111 E N 0.460 120.680 120.200 0.033 0.000 2.110 111 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 111 E C 1.789 178.355 176.600 -0.056 0.000 0.988 111 E CA 1.038 57.436 56.400 -0.003 0.000 0.804 111 E CB -0.282 29.421 29.700 0.006 0.000 0.745 111 E HN 0.220 nan 8.360 nan 0.000 0.458 112 I N 1.497 122.017 120.570 -0.084 0.000 2.202 112 I HA -0.189 3.981 4.170 -0.001 0.000 0.242 112 I C 2.477 178.340 176.117 -0.423 0.000 1.091 112 I CA 0.982 62.143 61.300 -0.232 0.000 1.368 112 I CB -1.387 36.470 38.000 -0.238 0.000 1.058 112 I HN 0.094 nan 8.210 nan 0.000 0.410 113 V N 0.170 119.834 119.914 -0.417 0.000 2.343 113 V HA -0.212 3.907 4.120 -0.001 0.000 0.247 113 V C 2.392 178.346 176.094 -0.233 0.000 1.051 113 V CA 1.780 63.863 62.300 -0.362 0.000 1.036 113 V CB -1.170 30.597 31.823 -0.093 0.000 0.654 113 V HN 0.249 nan 8.190 nan 0.000 0.451 114 E N 0.620 120.732 120.200 -0.146 0.000 2.204 114 E HA -0.118 4.232 4.350 -0.001 0.000 0.194 114 E C 2.213 178.742 176.600 -0.117 0.000 0.989 114 E CA 1.648 57.975 56.400 -0.121 0.000 0.824 114 E CB -0.254 29.407 29.700 -0.065 0.000 0.756 114 E HN 0.722 nan 8.360 nan 0.000 0.477 115 T N 0.069 114.564 114.554 -0.097 0.000 2.937 115 T HA 0.027 4.376 4.350 -0.001 0.000 0.260 115 T C 1.788 176.485 174.700 -0.006 0.000 1.051 115 T CA 0.365 62.460 62.100 -0.009 0.000 1.141 115 T CB -0.064 68.807 68.868 0.005 0.000 0.879 115 T HN 0.093 nan 8.240 nan 0.000 0.459 116 L N 0.993 122.138 121.223 -0.131 0.000 2.042 116 L HA -0.119 4.221 4.340 -0.001 0.000 0.210 116 L C 3.046 179.817 176.870 -0.164 0.000 1.076 116 L CA 1.276 56.032 54.840 -0.139 0.000 0.749 116 L CB -0.638 41.275 42.059 -0.242 0.000 0.893 116 L HN 0.265 nan 8.230 nan 0.000 0.432 117 A N -0.474 122.171 122.820 -0.291 0.000 1.908 117 A HA -0.275 4.045 4.320 -0.001 0.000 0.218 117 A C 2.259 179.680 177.584 -0.271 0.000 1.181 117 A CA 1.943 53.659 52.037 -0.535 0.000 0.627 117 A CB -0.518 18.043 19.000 -0.732 0.000 0.818 117 A HN 0.483 nan 8.150 nan 0.000 0.445 118 E N -1.613 118.478 120.200 -0.183 0.000 2.051 118 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 118 E C 1.550 177.915 176.600 -0.390 0.000 0.991 118 E CA 1.478 57.723 56.400 -0.259 0.000 0.799 118 E CB -0.157 29.355 29.700 -0.313 0.000 0.748 118 E HN 0.770 nan 8.360 nan 0.000 0.449 119 Y N -0.404 119.863 120.300 -0.055 0.000 2.497 119 Y HA 0.314 4.863 4.550 -0.001 0.000 0.265 119 Y C 0.634 176.518 175.900 -0.028 0.000 1.111 119 Y CA 0.203 58.281 58.100 -0.036 0.000 1.288 119 Y CB 0.519 38.953 38.460 -0.043 0.000 1.082 119 Y HN -0.026 nan 8.280 nan 0.000 0.536 120 A N -0.066 122.802 122.820 0.080 0.000 2.362 120 A HA 0.313 4.633 4.320 -0.001 0.000 0.276 120 A C 0.842 178.453 177.584 0.045 0.000 1.153 120 A CA -0.221 51.842 52.037 0.044 0.000 0.813 120 A CB 0.124 19.116 19.000 -0.013 0.000 1.081 120 A HN 0.214 nan 8.150 nan 0.000 0.507 121 S N 1.025 116.753 115.700 0.047 0.000 2.840 121 S HA 0.247 4.716 4.470 -0.001 0.000 0.235 121 S C 0.521 175.143 174.600 0.037 0.000 0.968 121 S CA 0.407 58.633 58.200 0.044 0.000 1.026 121 S CB -1.337 61.887 63.200 0.039 0.000 0.788 121 S HN 0.955 nan 8.310 nan 0.000 0.487 122 V N -2.098 117.828 119.914 0.020 0.000 3.126 122 V HA 0.722 4.841 4.120 -0.001 0.000 0.314 122 V C -3.016 173.040 176.094 -0.063 0.000 1.138 122 V CA -3.075 59.191 62.300 -0.056 0.000 1.034 122 V CB 1.406 33.193 31.823 -0.059 0.000 1.075 122 V HN -0.174 nan 8.190 nan 0.000 0.442 123 P HA 0.297 nan 4.420 nan 0.000 0.271 123 P C -0.832 176.049 177.300 -0.697 0.000 1.216 123 P CA 0.039 62.969 63.100 -0.283 0.000 0.776 123 P CB 1.285 32.725 31.700 -0.432 0.000 0.881 124 V N 3.824 123.455 119.914 -0.471 0.000 2.409 124 V HA 0.300 4.420 4.120 -0.001 0.000 0.291 124 V C -0.402 175.530 176.094 -0.269 0.000 1.020 124 V CA -0.461 61.514 62.300 -0.541 0.000 0.848 124 V CB 0.929 32.512 31.823 -0.401 0.000 0.990 124 V HN 0.524 nan 8.190 nan 0.000 0.430 125 W N 2.871 124.281 121.300 0.183 0.000 2.390 125 W HA 0.464 5.124 4.660 -0.001 0.000 0.312 125 W C 0.493 177.174 176.519 0.269 0.000 1.123 125 W CA -0.570 56.961 57.345 0.310 0.000 1.202 125 W CB 0.650 30.335 29.460 0.375 0.000 1.251 125 W HN 0.516 nan 8.180 nan 0.000 0.511 126 N N 2.147 121.174 118.700 0.545 0.000 2.500 126 N HA 0.137 4.876 4.740 -0.001 0.000 0.236 126 N C 1.020 176.771 175.510 0.401 0.000 1.022 126 N CA -0.080 53.199 53.050 0.381 0.000 0.935 126 N CB 0.919 39.581 38.487 0.292 0.000 1.147 126 N HN 0.840 nan 8.380 nan 0.000 0.512 127 G N 2.972 111.934 108.800 0.271 0.000 2.598 127 G HA2 0.057 4.016 3.960 -0.001 0.000 0.215 127 G HA3 0.057 4.016 3.960 -0.001 0.000 0.215 127 G C 0.373 175.449 174.900 0.293 0.000 1.131 127 G CA 0.373 45.644 45.100 0.284 0.000 0.785 127 G HN 0.581 nan 8.290 nan 0.000 0.539 128 L N -0.220 121.120 121.223 0.194 0.000 5.275 128 L HA 0.222 4.562 4.340 -0.001 0.000 0.240 128 L C -0.488 176.402 176.870 0.033 0.000 1.109 128 L CA -0.185 54.707 54.840 0.087 0.000 0.888 128 L CB 0.091 42.026 42.059 -0.208 0.000 1.592 128 L HN 0.230 nan 8.230 nan 0.000 0.343 129 T N -0.570 114.041 114.554 0.095 0.000 2.807 129 T HA 0.494 4.843 4.350 -0.001 0.000 0.277 129 T C 0.673 175.391 174.700 0.029 0.000 1.006 129 T CA -0.341 61.822 62.100 0.104 0.000 1.006 129 T CB 1.170 70.162 68.868 0.207 0.000 1.274 129 T HN 0.600 nan 8.240 nan 0.000 0.569 130 N N 0.498 119.217 118.700 0.032 0.000 2.309 130 N HA -0.071 4.669 4.740 -0.001 0.000 0.182 130 N C 1.200 176.653 175.510 -0.096 0.000 1.018 130 N CA 0.966 54.005 53.050 -0.018 0.000 0.876 130 N CB -0.111 38.385 38.487 0.014 0.000 0.972 130 N HN 0.623 nan 8.380 nan 0.000 0.434 131 E N -0.537 119.588 120.200 -0.125 0.000 2.166 131 E HA 0.224 4.573 4.350 -0.001 0.000 0.192 131 E C -0.292 175.847 176.600 -0.768 0.000 0.967 131 E CA 0.542 56.687 56.400 -0.424 0.000 0.840 131 E CB 0.201 29.711 29.700 -0.317 0.000 0.795 131 E HN 0.155 nan 8.360 nan 0.000 0.470 132 F N -1.428 118.546 119.950 0.041 0.000 2.626 132 F HA 0.423 4.949 4.527 -0.001 0.000 0.311 132 F C -0.356 175.533 175.800 0.147 0.000 1.088 132 F CA -1.026 57.010 58.000 0.060 0.000 0.949 132 F CB 1.799 40.821 39.000 0.036 0.000 1.322 132 F HN -0.173 nan 8.300 nan 0.000 0.461 133 H N 2.765 121.975 119.070 0.233 0.000 2.597 133 H HA 0.331 4.886 4.556 -0.001 0.000 0.225 133 H C -2.298 173.130 175.328 0.167 0.000 1.422 133 H CA -2.709 53.437 56.048 0.162 0.000 1.335 133 H CB 0.749 30.567 29.762 0.092 0.000 1.783 133 H HN 0.153 nan 8.280 nan 0.000 0.513 134 P HA -0.156 nan 4.420 nan 0.000 0.214 134 P C 1.500 178.910 177.300 0.182 0.000 1.162 134 P CA 1.918 65.101 63.100 0.139 0.000 0.879 134 P CB 0.066 31.752 31.700 -0.024 0.000 0.786 135 T N -2.082 112.623 114.554 0.252 0.000 2.778 135 T HA -0.263 4.086 4.350 -0.001 0.000 0.269 135 T C 2.068 176.703 174.700 -0.109 0.000 1.050 135 T CA 1.703 63.847 62.100 0.073 0.000 1.137 135 T CB -1.062 67.853 68.868 0.079 0.000 0.860 135 T HN 0.087 nan 8.240 nan 0.000 0.468 136 Q N 1.314 120.929 119.800 -0.308 0.000 1.993 136 Q HA 0.030 4.370 4.340 -0.001 0.000 0.202 136 Q C 2.120 178.033 176.000 -0.144 0.000 0.984 136 Q CA 1.537 57.151 55.803 -0.315 0.000 0.837 136 Q CB -0.883 27.492 28.738 -0.606 0.000 0.902 136 Q HN 0.555 nan 8.270 nan 0.000 0.423 137 L N 0.038 121.185 121.223 -0.126 0.000 2.353 137 L HA -0.116 4.224 4.340 -0.001 0.000 0.220 137 L C 2.184 179.004 176.870 -0.082 0.000 1.133 137 L CA 0.711 55.498 54.840 -0.089 0.000 0.798 137 L CB -0.301 41.703 42.059 -0.093 0.000 0.922 137 L HN 0.311 nan 8.230 nan 0.000 0.445 138 L N -1.219 119.969 121.223 -0.059 0.000 2.017 138 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 138 L C 2.735 179.559 176.870 -0.077 0.000 1.073 138 L CA 1.318 56.115 54.840 -0.071 0.000 0.745 138 L CB -0.592 41.404 42.059 -0.105 0.000 0.894 138 L HN 0.314 nan 8.230 nan 0.000 0.432 139 A N -0.023 122.748 122.820 -0.082 0.000 1.908 139 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 139 A C 1.811 179.364 177.584 -0.051 0.000 1.181 139 A CA 2.203 54.203 52.037 -0.062 0.000 0.627 139 A CB -0.600 18.362 19.000 -0.063 0.000 0.818 139 A HN 0.416 nan 8.150 nan 0.000 0.445 140 D N 0.176 120.540 120.400 -0.060 0.000 2.084 140 D HA -0.115 4.524 4.640 -0.001 0.000 0.194 140 D C 1.927 178.151 176.300 -0.126 0.000 0.990 140 D CA 1.215 55.170 54.000 -0.074 0.000 0.826 140 D CB -0.539 40.261 40.800 -0.001 0.000 0.971 140 D HN 0.440 nan 8.370 nan 0.000 0.453 141 L N 0.094 121.222 121.223 -0.157 0.000 2.083 141 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 141 L C 2.378 179.320 176.870 0.120 0.000 1.083 141 L CA 0.386 55.098 54.840 -0.214 0.000 0.752 141 L CB -0.336 41.473 42.059 -0.418 0.000 0.899 141 L HN 0.062 nan 8.230 nan 0.000 0.433 142 L N -0.367 120.900 121.223 0.073 0.000 2.046 142 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 142 L C 2.483 179.402 176.870 0.081 0.000 1.077 142 L CA 2.102 56.995 54.840 0.088 0.000 0.747 142 L CB -0.686 41.390 42.059 0.029 0.000 0.896 142 L HN 0.184 nan 8.230 nan 0.000 0.432 143 T N -0.870 113.712 114.554 0.047 0.000 2.833 143 T HA -0.183 4.167 4.350 -0.001 0.000 0.269 143 T C 1.866 176.656 174.700 0.151 0.000 1.054 143 T CA 1.888 64.048 62.100 0.101 0.000 1.135 143 T CB -0.261 68.609 68.868 0.003 0.000 0.869 143 T HN 0.315 nan 8.240 nan 0.000 0.466 144 M N 0.809 120.401 119.600 -0.014 0.000 2.123 144 M HA -0.062 4.418 4.480 -0.001 0.000 0.263 144 M C 2.693 179.142 176.300 0.248 0.000 1.069 144 M CA 1.371 56.623 55.300 -0.081 0.000 1.133 144 M CB -0.433 31.979 32.600 -0.313 0.000 1.356 144 M HN 0.213 nan 8.290 nan 0.000 0.415 145 Q N 0.587 120.521 119.800 0.222 0.000 2.014 145 Q HA -0.242 4.098 4.340 -0.001 0.000 0.207 145 Q C 1.866 177.900 176.000 0.056 0.000 0.993 145 Q CA 1.870 57.706 55.803 0.055 0.000 0.850 145 Q CB -0.507 28.218 28.738 -0.022 0.000 0.916 145 Q HN 0.610 nan 8.270 nan 0.000 0.417 146 E N 0.010 120.238 120.200 0.047 0.000 2.118 146 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 146 E C 1.500 178.022 176.600 -0.131 0.000 0.992 146 E CA 1.231 57.591 56.400 -0.066 0.000 0.804 146 E CB -0.169 29.465 29.700 -0.111 0.000 0.741 146 E HN 0.535 nan 8.360 nan 0.000 0.458 147 H N -0.890 118.265 119.070 0.143 0.000 2.539 147 H HA 0.246 4.801 4.556 -0.001 0.000 0.269 147 H C 0.121 175.553 175.328 0.173 0.000 0.980 147 H CA 0.280 56.431 56.048 0.172 0.000 1.152 147 H CB 0.419 30.343 29.762 0.270 0.000 1.407 147 H HN -0.058 nan 8.280 nan 0.000 0.564 148 L N 2.427 123.793 121.223 0.238 0.000 2.511 148 L HA 0.261 4.601 4.340 -0.001 0.000 0.252 148 L C -2.544 174.361 176.870 0.058 0.000 1.542 148 L CA -1.747 53.180 54.840 0.145 0.000 0.822 148 L CB 1.402 43.583 42.059 0.203 0.000 1.050 148 L HN -0.026 nan 8.230 nan 0.000 0.516 149 P HA 0.059 nan 4.420 nan 0.000 0.264 149 P C 0.910 178.193 177.300 -0.029 0.000 1.193 149 P CA 1.329 64.415 63.100 -0.024 0.000 0.763 149 P CB 1.515 33.195 31.700 -0.032 0.000 0.810 150 G N 3.469 112.237 108.800 -0.053 0.000 2.640 150 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.226 150 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.226 150 G C 0.238 175.104 174.900 -0.057 0.000 1.222 150 G CA -0.028 45.040 45.100 -0.052 0.000 0.729 150 G HN 0.594 nan 8.290 nan 0.000 0.516 151 K N 2.061 122.441 120.400 -0.034 0.000 2.484 151 K HA 0.495 4.814 4.320 -0.001 0.000 0.280 151 K C 0.806 177.355 176.600 -0.084 0.000 1.013 151 K CA 0.307 56.580 56.287 -0.024 0.000 1.029 151 K CB 0.830 33.345 32.500 0.026 0.000 0.902 151 K HN 0.683 nan 8.250 nan 0.000 0.481 152 A N 2.808 125.583 122.820 -0.075 0.000 2.304 152 A HA 0.227 4.546 4.320 -0.001 0.000 0.271 152 A C 0.478 178.030 177.584 -0.053 0.000 1.091 152 A CA -0.416 51.540 52.037 -0.135 0.000 0.812 152 A CB 0.090 19.055 19.000 -0.058 0.000 1.056 152 A HN 0.692 nan 8.150 nan 0.000 0.489 153 F N 0.649 120.624 119.950 0.043 0.000 2.269 153 F HA -0.146 4.380 4.527 -0.001 0.000 0.301 153 F C 2.179 178.008 175.800 0.049 0.000 1.082 153 F CA 1.304 59.333 58.000 0.048 0.000 1.360 153 F CB -0.727 38.291 39.000 0.030 0.000 1.041 153 F HN 0.614 nan 8.300 nan 0.000 0.512 154 N N 0.790 119.612 118.700 0.203 0.000 2.096 154 N HA -0.223 4.516 4.740 -0.001 0.000 0.195 154 N C 0.647 176.221 175.510 0.107 0.000 1.017 154 N CA 1.601 54.725 53.050 0.124 0.000 0.870 154 N CB -0.366 38.169 38.487 0.079 0.000 1.024 154 N HN 0.432 nan 8.380 nan 0.000 0.434 155 E N -0.608 119.654 120.200 0.102 0.000 2.542 155 E HA 0.281 4.631 4.350 -0.001 0.000 0.224 155 E C -0.259 176.411 176.600 0.117 0.000 1.110 155 E CA -0.069 56.383 56.400 0.087 0.000 1.350 155 E CB 0.355 30.089 29.700 0.056 0.000 1.302 155 E HN 0.231 nan 8.360 nan 0.000 0.435 156 M N 0.455 120.155 119.600 0.166 0.000 2.530 156 M HA 0.376 4.855 4.480 -0.001 0.000 0.307 156 M C -0.704 175.708 176.300 0.187 0.000 1.161 156 M CA -0.534 54.898 55.300 0.220 0.000 0.903 156 M CB 2.627 35.437 32.600 0.349 0.000 1.711 156 M HN -0.124 nan 8.290 nan 0.000 0.451 157 T N 3.177 117.844 114.554 0.188 0.000 2.770 157 T HA 0.565 4.914 4.350 -0.001 0.000 0.283 157 T C -0.952 173.879 174.700 0.218 0.000 0.988 157 T CA -0.512 61.681 62.100 0.156 0.000 0.957 157 T CB 0.811 69.743 68.868 0.108 0.000 0.930 157 T HN 0.485 nan 8.240 nan 0.000 0.443 158 L N 4.365 125.700 121.223 0.186 0.000 2.313 158 L HA 0.639 4.979 4.340 -0.001 0.000 0.283 158 L C -0.798 176.176 176.870 0.174 0.000 1.013 158 L CA -0.797 54.171 54.840 0.213 0.000 0.816 158 L CB 1.182 43.324 42.059 0.137 0.000 1.236 158 L HN 0.375 nan 8.230 nan 0.000 0.419 159 V N 4.809 124.846 119.914 0.206 0.000 2.394 159 V HA 0.240 4.359 4.120 -0.001 0.000 0.282 159 V C -0.962 175.268 176.094 0.227 0.000 1.031 159 V CA -0.463 61.947 62.300 0.182 0.000 0.881 159 V CB 1.462 33.383 31.823 0.162 0.000 0.982 159 V HN 0.544 nan 8.190 nan 0.000 0.451 160 Y N 4.753 125.095 120.300 0.070 0.000 2.338 160 Y HA 0.734 5.283 4.550 -0.001 0.000 0.328 160 Y C 0.070 176.009 175.900 0.064 0.000 0.965 160 Y CA -0.587 57.539 58.100 0.043 0.000 1.208 160 Y CB 1.099 39.490 38.460 -0.114 0.000 1.132 160 Y HN 0.720 nan 8.280 nan 0.000 0.469 161 A N 4.263 126.903 122.820 -0.301 0.000 2.325 161 A HA 0.921 5.241 4.320 -0.001 0.000 0.333 161 A C 0.500 177.932 177.584 -0.254 0.000 1.155 161 A CA 0.164 52.122 52.037 -0.131 0.000 0.814 161 A CB 0.536 19.578 19.000 0.069 0.000 1.206 161 A HN 1.748 nan 8.150 nan 0.000 0.482 162 G N 0.717 109.428 108.800 -0.147 0.000 2.418 162 G HA2 0.089 4.049 3.960 -0.001 0.000 0.206 162 G HA3 0.089 4.049 3.960 -0.001 0.000 0.206 162 G C -0.645 174.237 174.900 -0.031 0.000 1.202 162 G CA 0.093 45.156 45.100 -0.063 0.000 1.061 162 G HN 1.155 nan 8.290 nan 0.000 0.563 163 D N 0.898 121.357 120.400 0.097 0.000 2.308 163 D HA 0.705 5.344 4.640 -0.001 0.000 0.251 163 D C 0.833 177.275 176.300 0.236 0.000 1.127 163 D CA 0.977 55.042 54.000 0.109 0.000 0.876 163 D CB 1.248 42.107 40.800 0.098 0.000 1.176 163 D HN 1.196 nan 8.370 nan 0.000 0.446 164 A N 3.951 126.870 122.820 0.165 0.000 2.498 164 A HA 0.126 4.445 4.320 -0.001 0.000 0.238 164 A C 1.276 178.872 177.584 0.020 0.000 1.225 164 A CA -0.306 51.798 52.037 0.110 0.000 0.978 164 A CB 0.053 19.130 19.000 0.128 0.000 1.142 164 A HN 0.459 nan 8.150 nan 0.000 0.552 165 R N 2.398 122.918 120.500 0.034 0.000 4.113 165 R HA 0.172 4.511 4.340 -0.001 0.000 0.179 165 R C -0.268 176.014 176.300 -0.030 0.000 1.781 165 R CA 0.863 56.965 56.100 0.003 0.000 1.402 165 R CB -1.217 29.088 30.300 0.009 0.000 1.375 165 R HN 0.825 nan 8.270 nan 0.000 0.786 166 N N -1.222 117.438 118.700 -0.068 0.000 3.501 166 N HA -0.049 4.691 4.740 -0.001 0.000 0.235 166 N C -0.419 175.004 175.510 -0.145 0.000 1.442 166 N CA -0.878 52.120 53.050 -0.085 0.000 0.872 166 N CB 0.110 38.575 38.487 -0.036 0.000 1.414 166 N HN 0.060 nan 8.380 nan 0.000 0.485 167 N N 0.175 118.784 118.700 -0.152 0.000 2.348 167 N HA -0.167 4.573 4.740 -0.001 0.000 0.185 167 N C 0.918 176.359 175.510 -0.114 0.000 1.019 167 N CA 1.561 54.506 53.050 -0.174 0.000 0.880 167 N CB -0.301 38.117 38.487 -0.114 0.000 0.965 167 N HN 0.507 nan 8.380 nan 0.000 0.437 168 M N 0.198 119.725 119.600 -0.121 0.000 2.156 168 M HA 0.141 4.620 4.480 -0.001 0.000 0.264 168 M C 2.266 178.310 176.300 -0.427 0.000 1.067 168 M CA 1.264 56.437 55.300 -0.213 0.000 1.131 168 M CB -1.606 30.882 32.600 -0.187 0.000 1.368 168 M HN 0.369 nan 8.290 nan 0.000 0.416 169 G N 0.792 109.355 108.800 -0.395 0.000 2.421 169 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.216 169 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.216 169 G C 1.398 176.149 174.900 -0.247 0.000 1.171 169 G CA 0.826 45.697 45.100 -0.381 0.000 0.775 169 G HN 0.385 nan 8.290 nan 0.000 0.543 170 N N 1.049 119.633 118.700 -0.193 0.000 2.094 170 N HA -0.096 4.643 4.740 -0.001 0.000 0.191 170 N C 2.485 177.988 175.510 -0.010 0.000 1.023 170 N CA 1.480 54.450 53.050 -0.133 0.000 0.857 170 N CB -0.525 37.752 38.487 -0.349 0.000 1.013 170 N HN 0.234 nan 8.380 nan 0.000 0.426 171 S N 0.463 116.144 115.700 -0.030 0.000 2.383 171 S HA 0.026 4.495 4.470 -0.001 0.000 0.227 171 S C 1.892 176.437 174.600 -0.093 0.000 1.026 171 S CA 0.714 58.933 58.200 0.031 0.000 0.981 171 S CB -0.048 63.167 63.200 0.025 0.000 0.818 171 S HN 0.241 nan 8.310 nan 0.000 0.472 172 M N 1.213 120.677 119.600 -0.228 0.000 2.117 172 M HA -0.009 4.471 4.480 -0.001 0.000 0.262 172 M C 2.043 178.253 176.300 -0.150 0.000 1.065 172 M CA 1.294 56.441 55.300 -0.256 0.000 1.114 172 M CB -1.593 30.784 32.600 -0.372 0.000 1.361 172 M HN 0.297 nan 8.290 nan 0.000 0.408 173 L N -0.175 120.980 121.223 -0.114 0.000 1.989 173 L HA -0.235 4.104 4.340 -0.001 0.000 0.211 173 L C 2.372 179.223 176.870 -0.032 0.000 1.071 173 L CA 1.460 56.262 54.840 -0.063 0.000 0.749 173 L CB -0.815 41.221 42.059 -0.039 0.000 0.890 173 L HN 0.380 nan 8.230 nan 0.000 0.431 174 E N 0.117 120.319 120.200 0.004 0.000 2.204 174 E HA -0.194 4.156 4.350 -0.001 0.000 0.195 174 E C 2.242 178.826 176.600 -0.027 0.000 0.990 174 E CA 0.993 57.394 56.400 0.002 0.000 0.821 174 E CB -0.135 29.573 29.700 0.014 0.000 0.750 174 E HN 0.528 nan 8.360 nan 0.000 0.477 175 A N 1.854 124.639 122.820 -0.058 0.000 1.855 175 A HA -0.064 4.255 4.320 -0.001 0.000 0.215 175 A C 2.478 180.006 177.584 -0.093 0.000 1.191 175 A CA 1.559 53.537 52.037 -0.098 0.000 0.613 175 A CB -0.764 18.144 19.000 -0.154 0.000 0.829 175 A HN 0.282 nan 8.150 nan 0.000 0.442 176 A N 0.026 122.796 122.820 -0.083 0.000 1.892 176 A HA 0.031 4.351 4.320 -0.001 0.000 0.218 176 A C 2.531 180.099 177.584 -0.026 0.000 1.188 176 A CA 2.613 54.617 52.037 -0.055 0.000 0.631 176 A CB -1.208 17.764 19.000 -0.048 0.000 0.822 176 A HN 1.212 nan 8.150 nan 0.000 0.447 177 A N -0.600 122.207 122.820 -0.022 0.000 1.948 177 A HA -0.062 4.258 4.320 -0.001 0.000 0.220 177 A C 1.940 179.528 177.584 0.007 0.000 1.177 177 A CA 1.609 53.642 52.037 -0.007 0.000 0.636 177 A CB -0.493 18.502 19.000 -0.009 0.000 0.815 177 A HN 0.492 nan 8.150 nan 0.000 0.449 178 L N -1.272 119.956 121.223 0.008 0.000 2.592 178 L HA 0.071 4.410 4.340 -0.001 0.000 0.227 178 L C 1.613 178.514 176.870 0.051 0.000 1.127 178 L CA 0.753 55.613 54.840 0.034 0.000 0.884 178 L CB -0.100 41.988 42.059 0.049 0.000 1.065 178 L HN 0.355 nan 8.230 nan 0.000 0.457 179 T N -1.451 113.123 114.554 0.034 0.000 3.115 179 T HA 0.196 4.546 4.350 -0.001 0.000 0.256 179 T C 1.115 175.881 174.700 0.110 0.000 0.970 179 T CA 0.740 62.886 62.100 0.077 0.000 1.010 179 T CB 0.905 69.733 68.868 -0.066 0.000 1.151 179 T HN 0.352 nan 8.240 nan 0.000 0.479 180 G N 1.956 110.794 108.800 0.063 0.000 2.164 180 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.212 180 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.212 180 G C -0.133 174.811 174.900 0.073 0.000 1.031 180 G CA -0.301 44.838 45.100 0.065 0.000 0.730 180 G HN 0.472 nan 8.290 nan 0.000 0.501 181 L N 0.629 121.883 121.223 0.052 0.000 2.371 181 L HA 0.376 4.716 4.340 -0.001 0.000 0.272 181 L C 0.638 177.535 176.870 0.046 0.000 1.124 181 L CA -0.615 54.261 54.840 0.060 0.000 0.816 181 L CB 0.949 43.020 42.059 0.019 0.000 1.129 181 L HN 0.234 nan 8.230 nan 0.000 0.448 182 D N 4.290 124.728 120.400 0.063 0.000 2.416 182 D HA 0.081 4.720 4.640 -0.001 0.000 0.240 182 D C -0.728 175.601 176.300 0.048 0.000 1.250 182 D CA -0.071 53.958 54.000 0.049 0.000 0.967 182 D CB 0.287 41.122 40.800 0.059 0.000 1.059 182 D HN 0.136 nan 8.370 nan 0.000 0.512 183 L N 4.331 125.567 121.223 0.022 0.000 2.272 183 L HA 0.514 4.853 4.340 -0.001 0.000 0.289 183 L C -0.821 176.054 176.870 0.007 0.000 1.032 183 L CA -0.658 54.191 54.840 0.016 0.000 0.810 183 L CB 0.762 42.810 42.059 -0.019 0.000 1.205 183 L HN 0.323 nan 8.230 nan 0.000 0.422 184 R N 5.318 125.839 120.500 0.036 0.000 2.360 184 R HA 0.551 4.890 4.340 -0.001 0.000 0.318 184 R C -0.965 175.364 176.300 0.049 0.000 0.950 184 R CA -0.326 55.789 56.100 0.025 0.000 0.837 184 R CB 1.734 32.064 30.300 0.050 0.000 1.165 184 R HN 0.582 nan 8.270 nan 0.000 0.458 185 L N 3.441 124.665 121.223 0.001 0.000 2.255 185 L HA 0.426 4.766 4.340 -0.001 0.000 0.289 185 L C -0.446 176.449 176.870 0.042 0.000 1.046 185 L CA -0.900 53.971 54.840 0.052 0.000 0.816 185 L CB 1.455 43.500 42.059 -0.024 0.000 1.197 185 L HN 0.337 nan 8.230 nan 0.000 0.427 186 V N 3.736 123.708 119.914 0.096 0.000 2.240 186 V HA 0.637 4.757 4.120 -0.001 0.000 0.265 186 V C 0.319 176.366 176.094 -0.078 0.000 1.073 186 V CA -0.179 62.189 62.300 0.113 0.000 0.857 186 V CB 0.662 32.593 31.823 0.180 0.000 1.114 186 V HN 0.838 nan 8.190 nan 0.000 0.469 187 A N 6.835 129.604 122.820 -0.085 0.000 2.556 187 A HA 0.991 5.310 4.320 -0.001 0.000 0.294 187 A C -3.011 174.393 177.584 -0.301 0.000 1.091 187 A CA -1.843 49.996 52.037 -0.331 0.000 0.704 187 A CB 2.106 21.173 19.000 0.111 0.000 1.300 187 A HN 0.420 nan 8.150 nan 0.000 0.406 188 P HA -0.002 nan 4.420 nan 0.000 0.268 188 P C 0.305 177.222 177.300 -0.639 0.000 1.208 188 P CA 0.270 63.191 63.100 -0.298 0.000 0.777 188 P CB 0.696 32.279 31.700 -0.194 0.000 0.875 189 Q N 2.300 121.551 119.800 -0.914 0.000 2.197 189 Q HA -0.231 4.108 4.340 -0.001 0.000 0.207 189 Q C 1.987 177.463 176.000 -0.873 0.000 0.984 189 Q CA 2.250 57.123 55.803 -1.550 0.000 0.869 189 Q CB -0.587 27.539 28.738 -1.020 0.000 0.906 189 Q HN 0.581 nan 8.270 nan 0.000 0.426 190 A N -0.691 121.840 122.820 -0.481 0.000 2.019 190 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 190 A C 1.646 179.114 177.584 -0.194 0.000 1.164 190 A CA 1.215 53.090 52.037 -0.270 0.000 0.644 190 A CB -0.223 18.667 19.000 -0.184 0.000 0.805 190 A HN 0.567 nan 8.150 nan 0.000 0.449 191 C N -0.856 118.308 119.300 -0.226 0.000 2.563 191 C HA 0.292 4.751 4.460 -0.001 0.000 0.307 191 C C -0.182 174.852 174.990 0.073 0.000 1.371 191 C CA -1.619 57.349 59.018 -0.083 0.000 1.772 191 C CB -1.897 25.785 27.740 -0.096 0.000 2.283 191 C HN 0.581 nan 8.230 nan 0.000 0.570 192 W N 2.974 124.242 121.300 -0.053 0.000 2.381 192 W HA 0.369 5.028 4.660 -0.001 0.000 0.329 192 W C -2.003 174.488 176.519 -0.048 0.000 1.157 192 W CA -2.911 54.406 57.345 -0.047 0.000 1.240 192 W CB -0.187 29.250 29.460 -0.037 0.000 1.199 192 W HN 0.053 nan 8.180 nan 0.000 0.579 193 P HA -0.051 nan 4.420 nan 0.000 0.271 193 P C -0.024 177.307 177.300 0.051 0.000 1.233 193 P CA -0.024 63.102 63.100 0.045 0.000 0.789 193 P CB 0.853 32.541 31.700 -0.020 0.000 0.951 194 E N 1.206 121.414 120.200 0.014 0.000 2.360 194 E HA 0.049 4.399 4.350 -0.001 0.000 0.269 194 E C 0.915 177.529 176.600 0.023 0.000 1.022 194 E CA -0.070 56.343 56.400 0.023 0.000 0.887 194 E CB 1.148 30.849 29.700 0.002 0.000 0.990 194 E HN 0.432 nan 8.360 nan 0.000 0.426 195 A N 5.315 128.157 122.820 0.037 0.000 1.903 195 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 195 A C 2.233 179.826 177.584 0.015 0.000 1.191 195 A CA 2.785 54.840 52.037 0.030 0.000 0.638 195 A CB -1.065 17.959 19.000 0.040 0.000 0.823 195 A HN 0.857 nan 8.150 nan 0.000 0.451 196 A N -0.782 122.047 122.820 0.015 0.000 1.908 196 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 196 A C 2.229 179.821 177.584 0.013 0.000 1.181 196 A CA 1.547 53.592 52.037 0.013 0.000 0.627 196 A CB -0.558 18.451 19.000 0.015 0.000 0.818 196 A HN 0.519 nan 8.150 nan 0.000 0.445 197 L N -0.191 121.042 121.223 0.018 0.000 2.093 197 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 197 L C 2.471 179.343 176.870 0.005 0.000 1.085 197 L CA 1.314 56.169 54.840 0.026 0.000 0.755 197 L CB -0.264 41.820 42.059 0.041 0.000 0.904 197 L HN 0.303 nan 8.230 nan 0.000 0.435 198 V N -0.740 119.167 119.914 -0.010 0.000 2.407 198 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 198 V C 2.497 178.575 176.094 -0.027 0.000 1.055 198 V CA 2.195 64.475 62.300 -0.032 0.000 1.049 198 V CB -0.946 30.845 31.823 -0.053 0.000 0.662 198 V HN 0.483 nan 8.190 nan 0.000 0.455 199 T N -0.301 114.244 114.554 -0.015 0.000 2.708 199 T HA -0.245 4.104 4.350 -0.001 0.000 0.266 199 T C 1.849 176.542 174.700 -0.011 0.000 1.037 199 T CA 1.916 64.008 62.100 -0.013 0.000 1.146 199 T CB -0.173 68.691 68.868 -0.005 0.000 0.865 199 T HN 0.688 nan 8.240 nan 0.000 0.435 200 E N 0.044 120.240 120.200 -0.006 0.000 2.017 200 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 200 E C 2.178 178.773 176.600 -0.008 0.000 0.997 200 E CA 1.503 57.900 56.400 -0.005 0.000 0.804 200 E CB -0.209 29.491 29.700 0.001 0.000 0.757 200 E HN 0.485 nan 8.360 nan 0.000 0.448 201 C N 0.877 120.172 119.300 -0.008 0.000 2.448 201 C HA 0.069 4.529 4.460 -0.001 0.000 0.280 201 C C 2.673 177.652 174.990 -0.018 0.000 1.398 201 C CA 0.428 59.439 59.018 -0.012 0.000 1.774 201 C CB -1.144 26.590 27.740 -0.010 0.000 1.888 201 C HN 0.462 nan 8.230 nan 0.000 0.519 202 R N 1.657 122.142 120.500 -0.024 0.000 2.066 202 R HA -0.101 4.239 4.340 -0.001 0.000 0.232 202 R C 2.288 178.578 176.300 -0.016 0.000 1.131 202 R CA 1.749 57.833 56.100 -0.027 0.000 0.955 202 R CB -0.414 29.865 30.300 -0.035 0.000 0.851 202 R HN 0.438 nan 8.270 nan 0.000 0.432 203 A N 0.911 123.723 122.820 -0.013 0.000 1.902 203 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 203 A C 2.072 179.653 177.584 -0.005 0.000 1.181 203 A CA 1.231 53.263 52.037 -0.009 0.000 0.623 203 A CB -0.481 18.514 19.000 -0.008 0.000 0.818 203 A HN 0.298 nan 8.150 nan 0.000 0.443 204 L N -0.450 120.769 121.223 -0.006 0.000 2.093 204 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 204 L C 2.977 179.849 176.870 0.003 0.000 1.085 204 L CA 1.623 56.463 54.840 -0.001 0.000 0.755 204 L CB -0.735 41.323 42.059 -0.002 0.000 0.904 204 L HN 0.387 nan 8.230 nan 0.000 0.435 205 A N -0.938 121.881 122.820 -0.001 0.000 1.865 205 A HA -0.285 4.034 4.320 -0.001 0.000 0.217 205 A C 2.269 179.859 177.584 0.010 0.000 1.191 205 A CA 1.824 53.863 52.037 0.003 0.000 0.623 205 A CB -0.579 18.416 19.000 -0.007 0.000 0.826 205 A HN 0.490 nan 8.150 nan 0.000 0.444 206 Q N -1.143 118.660 119.800 0.004 0.000 2.061 206 Q HA -0.267 4.073 4.340 -0.001 0.000 0.204 206 Q C 2.348 178.354 176.000 0.011 0.000 0.984 206 Q CA 1.756 57.563 55.803 0.006 0.000 0.846 206 Q CB -0.222 28.516 28.738 0.001 0.000 0.902 206 Q HN 0.812 nan 8.270 nan 0.000 0.421 207 Q N 0.177 119.982 119.800 0.008 0.000 2.308 207 Q HA -0.162 4.178 4.340 -0.001 0.000 0.209 207 Q C 0.890 176.900 176.000 0.017 0.000 0.985 207 Q CA 0.893 56.703 55.803 0.010 0.000 0.881 207 Q CB 0.172 28.914 28.738 0.007 0.000 0.917 207 Q HN 0.345 nan 8.270 nan 0.000 0.443 208 N N -1.803 116.910 118.700 0.023 0.000 2.205 208 N HA 0.090 4.829 4.740 -0.001 0.000 0.201 208 N C 0.378 175.911 175.510 0.039 0.000 1.128 208 N CA 0.868 53.938 53.050 0.033 0.000 0.867 208 N CB 1.638 40.150 38.487 0.042 0.000 0.996 208 N HN 0.355 nan 8.380 nan 0.000 0.503 209 G N -0.271 108.548 108.800 0.032 0.000 2.175 209 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.182 209 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.182 209 G C 0.301 175.224 174.900 0.038 0.000 1.003 209 G CA -0.138 44.983 45.100 0.035 0.000 0.666 209 G HN 0.572 nan 8.290 nan 0.000 0.506 210 G N -0.587 108.233 108.800 0.034 0.000 3.251 210 G HA2 0.726 4.686 3.960 -0.001 0.000 0.248 210 G HA3 0.726 4.686 3.960 -0.001 0.000 0.248 210 G C -0.922 173.988 174.900 0.016 0.000 1.320 210 G CA -0.030 45.089 45.100 0.032 0.000 0.982 210 G HN 1.050 nan 8.290 nan 0.000 0.575 211 N N -1.715 116.990 118.700 0.008 0.000 2.710 211 N HA 0.235 4.974 4.740 -0.001 0.000 0.257 211 N C -1.612 173.888 175.510 -0.018 0.000 1.140 211 N CA -0.618 52.428 53.050 -0.006 0.000 0.953 211 N CB 1.359 39.842 38.487 -0.006 0.000 1.664 211 N HN 0.391 nan 8.380 nan 0.000 0.497 212 I N 2.325 122.874 120.570 -0.036 0.000 2.301 212 I HA 0.248 4.418 4.170 -0.001 0.000 0.292 212 I C 0.116 176.183 176.117 -0.083 0.000 1.046 212 I CA -0.350 60.915 61.300 -0.058 0.000 1.282 212 I CB 0.860 38.818 38.000 -0.070 0.000 1.409 212 I HN 0.498 nan 8.210 nan 0.000 0.484 213 T N 5.756 120.261 114.554 -0.081 0.000 2.829 213 T HA 0.593 4.943 4.350 -0.001 0.000 0.282 213 T C -0.300 174.297 174.700 -0.172 0.000 0.990 213 T CA -0.822 61.214 62.100 -0.106 0.000 1.028 213 T CB 1.881 70.717 68.868 -0.054 0.000 0.951 213 T HN 0.182 nan 8.240 nan 0.000 0.460 214 L N 2.725 123.766 121.223 -0.303 0.000 2.356 214 L HA 0.720 5.059 4.340 -0.001 0.000 0.277 214 L C 0.193 176.813 176.870 -0.416 0.000 0.996 214 L CA -0.374 54.150 54.840 -0.526 0.000 0.822 214 L CB 1.706 43.107 42.059 -1.097 0.000 1.256 214 L HN 0.976 nan 8.230 nan 0.000 0.413 215 T N 0.782 115.265 114.554 -0.118 0.000 2.816 215 T HA 0.386 4.735 4.350 -0.001 0.000 0.299 215 T C 0.169 175.083 174.700 0.356 0.000 1.230 215 T CA -0.294 61.884 62.100 0.129 0.000 1.007 215 T CB 1.830 70.755 68.868 0.095 0.000 1.289 215 T HN 0.705 nan 8.240 nan 0.000 0.508 216 E N 0.219 120.650 120.200 0.386 0.000 2.489 216 E HA 0.120 4.469 4.350 -0.001 0.000 0.204 216 E C -0.565 176.240 176.600 0.341 0.000 1.006 216 E CA -0.225 56.416 56.400 0.401 0.000 0.936 216 E CB 0.485 30.371 29.700 0.309 0.000 1.002 216 E HN 0.461 nan 8.360 nan 0.000 0.488 217 D N 1.339 121.880 120.400 0.234 0.000 2.336 217 D HA 0.025 4.664 4.640 -0.001 0.000 0.249 217 D C 1.168 177.565 176.300 0.163 0.000 1.213 217 D CA -0.012 54.081 54.000 0.154 0.000 0.870 217 D CB 1.653 42.519 40.800 0.110 0.000 1.076 217 D HN -0.167 nan 8.370 nan 0.000 0.483 218 V N 4.490 124.476 119.914 0.121 0.000 2.233 218 V HA -0.294 3.826 4.120 -0.001 0.000 0.247 218 V C 2.394 178.539 176.094 0.085 0.000 1.050 218 V CA 2.374 64.742 62.300 0.113 0.000 1.010 218 V CB -0.555 31.273 31.823 0.010 0.000 0.637 218 V HN 0.720 nan 8.190 nan 0.000 0.444 219 A N -0.056 122.796 122.820 0.053 0.000 1.883 219 A HA -0.304 4.015 4.320 -0.001 0.000 0.217 219 A C 2.327 179.943 177.584 0.052 0.000 1.186 219 A CA 2.426 54.491 52.037 0.045 0.000 0.624 219 A CB -0.540 18.478 19.000 0.030 0.000 0.822 219 A HN 0.612 nan 8.150 nan 0.000 0.444 220 K N -0.640 119.795 120.400 0.059 0.000 2.155 220 K HA -0.009 4.311 4.320 -0.001 0.000 0.203 220 K C 1.891 178.528 176.600 0.063 0.000 1.052 220 K CA 1.310 57.630 56.287 0.055 0.000 0.948 220 K CB -0.489 32.044 32.500 0.056 0.000 0.728 220 K HN 0.321 nan 8.250 nan 0.000 0.448 221 G N 0.404 109.255 108.800 0.084 0.000 2.421 221 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.217 221 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.217 221 G C 1.377 176.328 174.900 0.085 0.000 1.143 221 G CA 0.535 45.687 45.100 0.088 0.000 0.784 221 G HN 0.181 nan 8.290 nan 0.000 0.541 222 V N 0.299 120.265 119.914 0.086 0.000 2.535 222 V HA -0.031 4.088 4.120 -0.001 0.000 0.246 222 V C 2.286 178.417 176.094 0.062 0.000 1.045 222 V CA 1.704 64.053 62.300 0.082 0.000 1.058 222 V CB 0.194 32.066 31.823 0.082 0.000 0.689 222 V HN 0.471 nan 8.190 nan 0.000 0.461 223 E N 1.529 121.760 120.200 0.052 0.000 2.661 223 E HA -0.319 4.031 4.350 -0.001 0.000 0.250 223 E C 1.360 177.981 176.600 0.035 0.000 1.059 223 E CA 2.323 58.747 56.400 0.040 0.000 1.381 223 E CB -0.955 28.768 29.700 0.038 0.000 1.255 223 E HN 0.577 nan 8.360 nan 0.000 0.469 224 G N -1.698 107.125 108.800 0.039 0.000 4.917 224 G HA2 0.612 4.571 3.960 -0.001 0.000 0.244 224 G HA3 0.612 4.571 3.960 -0.001 0.000 0.244 224 G C -0.496 174.426 174.900 0.036 0.000 1.072 224 G CA 0.048 45.167 45.100 0.031 0.000 0.850 224 G HN 0.499 nan 8.290 nan 0.000 0.559 225 A N -0.168 122.679 122.820 0.045 0.000 2.425 225 A HA 0.467 4.787 4.320 -0.001 0.000 0.249 225 A C 0.874 178.465 177.584 0.012 0.000 1.084 225 A CA -0.047 52.025 52.037 0.059 0.000 0.781 225 A CB 0.719 19.770 19.000 0.086 0.000 1.019 225 A HN 0.236 nan 8.150 nan 0.000 0.490 226 D N 0.352 120.760 120.400 0.013 0.000 2.259 226 D HA 0.152 4.791 4.640 -0.001 0.000 0.216 226 D C -0.535 175.476 176.300 -0.481 0.000 0.961 226 D CA 1.342 55.242 54.000 -0.166 0.000 0.878 226 D CB 0.168 40.948 40.800 -0.033 0.000 1.009 226 D HN 0.494 nan 8.370 nan 0.000 0.490 227 F N 0.229 120.225 119.950 0.078 0.000 2.565 227 F HA 0.485 5.011 4.527 -0.001 0.000 0.313 227 F C 0.033 175.897 175.800 0.107 0.000 1.091 227 F CA -0.851 57.194 58.000 0.073 0.000 0.915 227 F CB 2.173 41.214 39.000 0.068 0.000 1.208 227 F HN -0.325 nan 8.300 nan 0.000 0.453 228 I N 2.633 123.381 120.570 0.297 0.000 2.465 228 I HA 0.318 4.488 4.170 -0.001 0.000 0.291 228 I C -1.595 174.685 176.117 0.272 0.000 1.014 228 I CA -0.998 60.473 61.300 0.285 0.000 1.093 228 I CB 2.309 40.469 38.000 0.267 0.000 1.267 228 I HN 0.502 nan 8.210 nan 0.000 0.431 229 Y N 4.738 125.083 120.300 0.074 0.000 2.425 229 Y HA 0.642 5.192 4.550 -0.001 0.000 0.344 229 Y C -0.260 175.527 175.900 -0.188 0.000 0.969 229 Y CA -0.501 57.556 58.100 -0.072 0.000 1.052 229 Y CB 2.080 40.565 38.460 0.042 0.000 1.215 229 Y HN 0.598 nan 8.280 nan 0.000 0.451 230 T N 3.304 117.922 114.554 0.107 0.000 2.754 230 T HA 0.539 4.888 4.350 -0.001 0.000 0.296 230 T C -2.217 172.310 174.700 -0.289 0.000 1.205 230 T CA -0.389 61.628 62.100 -0.139 0.000 1.009 230 T CB 1.726 70.611 68.868 0.029 0.000 1.368 230 T HN 0.706 nan 8.240 nan 0.000 0.509 231 D N -0.284 119.932 120.400 -0.308 0.000 2.622 231 D HA 0.431 5.071 4.640 -0.001 0.000 0.255 231 D C -0.703 175.496 176.300 -0.168 0.000 1.246 231 D CA -0.332 53.438 54.000 -0.383 0.000 0.795 231 D CB 1.794 42.584 40.800 -0.017 0.000 1.369 231 D HN 0.456 nan 8.370 nan 0.000 0.425 232 V N 2.742 122.567 119.914 -0.149 0.000 2.872 232 V HA -0.148 3.971 4.120 -0.001 0.000 0.302 232 V C 0.937 177.021 176.094 -0.015 0.000 1.166 232 V CA 0.761 62.919 62.300 -0.237 0.000 1.298 232 V CB 0.269 31.896 31.823 -0.328 0.000 0.894 232 V HN 0.567 nan 8.190 nan 0.000 0.509 233 W N 3.412 124.702 121.300 -0.018 0.000 2.526 233 W HA 0.171 4.831 4.660 -0.001 0.000 0.294 233 W C 0.847 177.368 176.519 0.004 0.000 1.181 233 W CA 1.043 58.389 57.345 0.001 0.000 1.373 233 W CB -0.893 28.571 29.460 0.007 0.000 1.112 233 W HN 0.566 nan 8.180 nan 0.000 0.545 247 I N 2.236 122.690 120.570 -0.193 0.000 2.530 247 I HA -0.239 3.931 4.170 -0.001 0.000 0.257 247 I C 2.469 178.392 176.117 -0.324 0.000 1.179 247 I CA 1.527 62.664 61.300 -0.271 0.000 1.440 247 I CB -0.318 37.533 38.000 -0.249 0.000 1.087 247 I HN 0.248 nan 8.210 nan 0.000 0.440 248 A N 1.853 124.544 122.820 -0.216 0.000 1.821 248 A HA -0.196 4.124 4.320 -0.001 0.000 0.215 248 A C 2.008 179.483 177.584 -0.181 0.000 1.216 248 A CA 1.930 53.876 52.037 -0.151 0.000 0.615 248 A CB -0.955 17.988 19.000 -0.095 0.000 0.862 248 A HN 0.356 nan 8.150 nan 0.000 0.450 249 L N -0.907 120.215 121.223 -0.168 0.000 2.201 249 L HA 0.078 4.417 4.340 -0.001 0.000 0.212 249 L C 2.007 178.794 176.870 -0.138 0.000 1.105 249 L CA 1.139 55.905 54.840 -0.123 0.000 0.775 249 L CB -1.458 40.539 42.059 -0.103 0.000 0.913 249 L HN 0.306 nan 8.230 nan 0.000 0.440 250 L N -1.050 119.947 121.223 -0.378 0.000 2.341 250 L HA 0.055 4.395 4.340 -0.001 0.000 0.214 250 L C 2.786 179.161 176.870 -0.825 0.000 1.115 250 L CA 0.378 54.840 54.840 -0.630 0.000 0.820 250 L CB -0.327 41.035 42.059 -1.160 0.000 0.944 250 L HN 0.236 nan 8.230 nan 0.000 0.452 251 R N 0.588 120.612 120.500 -0.794 0.000 2.143 251 R HA -0.229 4.111 4.340 -0.001 0.000 0.239 251 R C 1.906 178.098 176.300 -0.180 0.000 1.126 251 R CA 1.927 57.738 56.100 -0.481 0.000 0.927 251 R CB -0.170 29.999 30.300 -0.218 0.000 0.860 251 R HN 0.251 nan 8.270 nan 0.000 0.433 252 E N -0.328 119.736 120.200 -0.226 0.000 2.455 252 E HA -0.190 4.159 4.350 -0.001 0.000 0.202 252 E C 1.161 177.494 176.600 -0.445 0.000 1.045 252 E CA 1.068 57.277 56.400 -0.319 0.000 0.872 252 E CB -0.147 29.284 29.700 -0.449 0.000 0.792 252 E HN 0.540 nan 8.360 nan 0.000 0.542 253 Y N 0.421 120.708 120.300 -0.022 0.000 2.457 253 Y HA 0.106 4.655 4.550 -0.001 0.000 0.263 253 Y C 1.197 177.210 175.900 0.189 0.000 1.164 253 Y CA -0.344 57.791 58.100 0.059 0.000 1.274 253 Y CB 0.113 38.578 38.460 0.008 0.000 1.097 253 Y HN -0.034 nan 8.280 nan 0.000 0.523 254 Q N 1.628 121.654 119.800 0.376 0.000 2.308 254 Q HA 0.000 4.340 4.340 -0.001 0.000 0.313 254 Q C -0.481 175.641 176.000 0.204 0.000 1.075 254 Q CA 0.034 56.072 55.803 0.391 0.000 0.995 254 Q CB 0.594 29.542 28.738 0.350 0.000 1.107 254 Q HN 0.044 nan 8.270 nan 0.000 0.380 255 V N 6.232 126.236 119.914 0.151 0.000 2.415 255 V HA 0.064 4.184 4.120 -0.001 0.000 0.267 255 V C 0.044 176.120 176.094 -0.031 0.000 1.042 255 V CA -0.093 62.242 62.300 0.057 0.000 1.000 255 V CB -0.003 31.844 31.823 0.041 0.000 1.015 255 V HN 0.862 nan 8.190 nan 0.000 0.478 256 N N 2.517 121.211 118.700 -0.010 0.000 2.761 256 N HA 0.347 5.087 4.740 -0.001 0.000 0.283 256 N C 0.842 176.335 175.510 -0.028 0.000 1.377 256 N CA -0.319 52.715 53.050 -0.025 0.000 0.791 256 N CB 1.025 39.520 38.487 0.014 0.000 1.540 256 N HN 0.278 nan 8.380 nan 0.000 0.539 257 S N -1.309 114.376 115.700 -0.024 0.000 2.474 257 S HA -0.207 4.263 4.470 -0.001 0.000 0.235 257 S C 1.499 176.098 174.600 -0.002 0.000 0.997 257 S CA 1.075 59.264 58.200 -0.018 0.000 0.949 257 S CB -0.429 62.763 63.200 -0.012 0.000 0.766 257 S HN 0.721 nan 8.310 nan 0.000 0.517 258 K N 1.399 121.802 120.400 0.004 0.000 2.057 258 K HA 0.049 4.368 4.320 -0.001 0.000 0.206 258 K C 2.252 178.860 176.600 0.015 0.000 1.050 258 K CA 1.284 57.577 56.287 0.009 0.000 0.935 258 K CB -0.336 32.169 32.500 0.010 0.000 0.715 258 K HN 0.412 nan 8.250 nan 0.000 0.439 259 M N 0.007 119.619 119.600 0.020 0.000 2.132 259 M HA -0.143 4.336 4.480 -0.001 0.000 0.263 259 M C 1.774 178.096 176.300 0.036 0.000 1.065 259 M CA 1.370 56.692 55.300 0.036 0.000 1.122 259 M CB 0.047 32.680 32.600 0.055 0.000 1.365 259 M HN 0.241 nan 8.290 nan 0.000 0.411 260 M N -0.443 119.170 119.600 0.022 0.000 2.117 260 M HA -0.215 4.264 4.480 -0.001 0.000 0.262 260 M C 2.048 178.356 176.300 0.014 0.000 1.065 260 M CA 1.787 57.098 55.300 0.019 0.000 1.114 260 M CB -1.411 31.189 32.600 -0.000 0.000 1.361 260 M HN 0.305 nan 8.290 nan 0.000 0.408 261 Q N 0.528 120.334 119.800 0.010 0.000 2.050 261 Q HA -0.002 4.337 4.340 -0.001 0.000 0.202 261 Q C 1.952 177.961 176.000 0.014 0.000 0.980 261 Q CA 1.149 56.958 55.803 0.009 0.000 0.840 261 Q CB -0.351 28.392 28.738 0.008 0.000 0.898 261 Q HN 0.461 nan 8.270 nan 0.000 0.424 262 L N 0.726 121.961 121.223 0.019 0.000 2.651 262 L HA -0.143 4.197 4.340 -0.001 0.000 0.236 262 L C 1.757 178.643 176.870 0.027 0.000 1.173 262 L CA 1.244 56.098 54.840 0.023 0.000 0.843 262 L CB -0.677 41.399 42.059 0.028 0.000 0.964 262 L HN 0.447 nan 8.230 nan 0.000 0.454 263 T N -4.780 109.789 114.554 0.025 0.000 3.081 263 T HA 0.082 4.431 4.350 -0.001 0.000 0.255 263 T C 1.625 176.334 174.700 0.016 0.000 1.113 263 T CA 0.483 62.598 62.100 0.025 0.000 1.082 263 T CB 0.208 69.089 68.868 0.021 0.000 0.939 263 T HN 0.423 nan 8.240 nan 0.000 0.506 264 G N 1.767 110.575 108.800 0.012 0.000 2.180 264 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.263 264 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.263 264 G C -0.004 174.897 174.900 0.002 0.000 0.989 264 G CA 0.289 45.394 45.100 0.008 0.000 0.692 264 G HN 0.836 nan 8.290 nan 0.000 0.526 265 N N 0.254 118.953 118.700 -0.002 0.000 2.518 265 N HA 0.431 5.170 4.740 -0.001 0.000 0.254 265 N C -0.452 175.046 175.510 -0.019 0.000 0.979 265 N CA -2.005 51.037 53.050 -0.013 0.000 0.930 265 N CB 1.959 40.432 38.487 -0.022 0.000 1.152 265 N HN 0.069 nan 8.380 nan 0.000 0.505 266 P HA -0.121 nan 4.420 nan 0.000 0.219 266 P C 0.069 177.353 177.300 -0.027 0.000 1.150 266 P CA 1.087 64.177 63.100 -0.017 0.000 0.814 266 P CB 0.295 31.989 31.700 -0.011 0.000 0.787 267 E N 0.311 120.486 120.200 -0.041 0.000 2.321 267 E HA 0.171 4.520 4.350 -0.001 0.000 0.189 267 E C 0.424 176.959 176.600 -0.109 0.000 1.125 267 E CA -0.484 55.880 56.400 -0.060 0.000 1.005 267 E CB -0.817 28.849 29.700 -0.056 0.000 1.140 267 E HN -0.023 nan 8.360 nan 0.000 0.457 268 V N 1.356 121.214 119.914 -0.093 0.000 2.637 268 V HA 0.168 4.288 4.120 -0.001 0.000 0.296 268 V C -0.570 175.457 176.094 -0.112 0.000 1.046 268 V CA -0.259 61.967 62.300 -0.124 0.000 1.066 268 V CB 0.735 32.530 31.823 -0.046 0.000 0.968 268 V HN 0.270 nan 8.190 nan 0.000 0.483 269 K N 6.181 126.464 120.400 -0.196 0.000 2.267 269 K HA 0.591 4.910 4.320 -0.001 0.000 0.246 269 K C -1.089 175.579 176.600 0.113 0.000 0.954 269 K CA -0.278 55.962 56.287 -0.079 0.000 0.824 269 K CB 1.932 34.329 32.500 -0.171 0.000 1.167 269 K HN 0.584 nan 8.250 nan 0.000 0.431 270 F N 2.200 122.124 119.950 -0.043 0.000 2.495 270 F HA 0.617 5.143 4.527 -0.001 0.000 0.327 270 F C -1.529 174.183 175.800 -0.147 0.000 1.103 270 F CA -0.916 57.048 58.000 -0.060 0.000 0.949 270 F CB 0.790 39.732 39.000 -0.097 0.000 1.142 270 F HN 0.305 nan 8.300 nan 0.000 0.457 271 L N 5.623 126.081 121.223 -1.274 0.000 2.388 271 L HA 0.533 4.872 4.340 -0.001 0.000 0.264 271 L C -1.370 174.523 176.870 -1.630 0.000 0.998 271 L CA -0.881 53.223 54.840 -1.226 0.000 0.817 271 L CB 2.205 43.715 42.059 -0.914 0.000 1.338 271 L HN 0.637 nan 8.230 nan 0.000 0.414 272 H N 1.253 119.587 119.070 -1.225 0.000 3.099 272 H HA 0.255 4.810 4.556 -0.001 0.000 0.342 272 H C -1.238 173.840 175.328 -0.416 0.000 1.054 272 H CA -1.349 54.244 56.048 -0.758 0.000 1.328 272 H CB 1.657 31.209 29.762 -0.350 0.000 1.876 272 H HN 0.831 nan 8.280 nan 0.000 0.495 273 C N 5.828 125.187 119.300 0.099 0.000 2.624 273 C HA 0.459 4.918 4.460 -0.001 0.000 0.397 273 C C 1.103 176.251 174.990 0.263 0.000 1.331 273 C CA -1.055 58.071 59.018 0.180 0.000 1.716 273 C CB -1.877 26.034 27.740 0.285 0.000 2.452 273 C HN 0.488 nan 8.230 nan 0.000 0.586 274 L N 4.447 125.728 121.223 0.097 0.000 2.472 274 L HA 0.400 4.740 4.340 -0.001 0.000 0.260 274 L C -1.539 175.369 176.870 0.063 0.000 1.209 274 L CA -1.187 53.665 54.840 0.020 0.000 0.817 274 L CB 0.033 42.086 42.059 -0.009 0.000 1.106 274 L HN 0.453 nan 8.230 nan 0.000 0.479 275 P HA 0.409 nan 4.420 nan 0.000 0.279 275 P C -1.442 175.726 177.300 -0.219 0.000 1.252 275 P CA -0.510 62.563 63.100 -0.045 0.000 0.811 275 P CB 1.191 32.909 31.700 0.029 0.000 1.035 276 A N 1.175 123.821 122.820 -0.291 0.000 2.435 276 A HA 0.682 5.001 4.320 -0.001 0.000 0.304 276 A C -1.343 176.186 177.584 -0.091 0.000 1.064 276 A CA -0.470 51.314 52.037 -0.422 0.000 0.727 276 A CB 0.723 19.296 19.000 -0.713 0.000 1.284 276 A HN 0.303 nan 8.150 nan 0.000 0.415 277 F N 2.326 122.213 119.950 -0.105 0.000 2.309 277 F HA 0.312 4.839 4.527 -0.001 0.000 0.366 277 F C 1.145 176.853 175.800 -0.154 0.000 1.104 277 F CA -0.520 57.383 58.000 -0.161 0.000 1.179 277 F CB 0.114 39.014 39.000 -0.167 0.000 1.437 277 F HN 0.863 nan 8.300 nan 0.000 0.528 278 H N -2.096 116.899 119.070 -0.125 0.000 2.855 278 H HA 0.327 4.882 4.556 -0.001 0.000 0.259 278 H C -0.266 175.001 175.328 -0.102 0.000 0.972 278 H CA -0.318 55.636 56.048 -0.157 0.000 1.213 278 H CB 0.250 29.826 29.762 -0.309 0.000 1.451 278 H HN 0.187 nan 8.280 nan 0.000 0.484 279 D N 1.009 121.069 120.400 -0.565 0.000 2.354 279 D HA 0.088 4.728 4.640 -0.001 0.000 0.247 279 D C 0.034 176.226 176.300 -0.181 0.000 1.138 279 D CA -0.237 53.542 54.000 -0.368 0.000 0.958 279 D CB 0.830 41.392 40.800 -0.397 0.000 1.144 279 D HN 0.325 nan 8.370 nan 0.000 0.458 280 D N 0.667 121.003 120.400 -0.108 0.000 2.643 280 D HA 0.071 4.710 4.640 -0.001 0.000 0.244 280 D C 0.432 176.697 176.300 -0.059 0.000 1.257 280 D CA 0.024 53.998 54.000 -0.043 0.000 0.831 280 D CB 1.011 41.833 40.800 0.036 0.000 1.043 280 D HN 0.309 nan 8.370 nan 0.000 0.488 281 Q N 0.203 119.939 119.800 -0.107 0.000 2.341 281 Q HA 0.050 4.390 4.340 -0.001 0.000 0.173 281 Q C 0.675 176.606 176.000 -0.115 0.000 0.659 281 Q CA 0.169 55.915 55.803 -0.095 0.000 0.776 281 Q CB -0.100 28.579 28.738 -0.098 0.000 1.108 281 Q HN 0.269 nan 8.270 nan 0.000 0.538 282 T N 0.829 115.295 114.554 -0.147 0.000 2.828 282 T HA -0.123 4.227 4.350 -0.001 0.000 0.282 282 T C 1.091 175.691 174.700 -0.167 0.000 1.031 282 T CA 0.732 62.741 62.100 -0.152 0.000 1.136 282 T CB 0.330 69.088 68.868 -0.184 0.000 1.057 282 T HN 0.420 nan 8.240 nan 0.000 0.499 283 T N 3.006 117.480 114.554 -0.134 0.000 2.653 283 T HA -0.179 4.170 4.350 -0.001 0.000 0.268 283 T C 1.885 176.493 174.700 -0.153 0.000 1.035 283 T CA 1.503 63.532 62.100 -0.117 0.000 1.154 283 T CB -0.412 68.406 68.868 -0.084 0.000 0.862 283 T HN 0.525 nan 8.240 nan 0.000 0.441 284 L N 0.887 121.973 121.223 -0.230 0.000 2.072 284 L HA 0.129 4.469 4.340 -0.001 0.000 0.205 284 L C 2.912 179.559 176.870 -0.372 0.000 1.079 284 L CA 1.440 56.103 54.840 -0.296 0.000 0.752 284 L CB -0.770 41.040 42.059 -0.415 0.000 0.906 284 L HN 0.420 nan 8.230 nan 0.000 0.436 285 G N -0.853 107.652 108.800 -0.492 0.000 2.432 285 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.219 285 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.219 285 G C 1.661 176.458 174.900 -0.172 0.000 1.135 285 G CA 0.918 45.797 45.100 -0.367 0.000 0.767 285 G HN 0.314 nan 8.290 nan 0.000 0.550 286 K N 0.417 120.734 120.400 -0.138 0.000 2.116 286 K HA 0.035 4.355 4.320 -0.001 0.000 0.203 286 K C 2.371 178.939 176.600 -0.054 0.000 1.052 286 K CA 1.058 57.301 56.287 -0.073 0.000 0.952 286 K CB -0.171 32.291 32.500 -0.063 0.000 0.729 286 K HN 0.241 nan 8.250 nan 0.000 0.446 287 K N 0.151 120.515 120.400 -0.060 0.000 2.032 287 K HA -0.141 4.178 4.320 -0.001 0.000 0.209 287 K C 2.127 178.725 176.600 -0.004 0.000 1.048 287 K CA 1.594 57.859 56.287 -0.038 0.000 0.927 287 K CB 0.032 32.520 32.500 -0.020 0.000 0.712 287 K HN 0.107 nan 8.250 nan 0.000 0.441 288 M N 0.334 119.980 119.600 0.078 0.000 2.086 288 M HA -0.104 4.376 4.480 -0.001 0.000 0.261 288 M C 2.449 178.839 176.300 0.151 0.000 1.067 288 M CA 1.633 57.106 55.300 0.288 0.000 1.116 288 M CB -1.269 31.440 32.600 0.181 0.000 1.348 288 M HN 0.237 nan 8.290 nan 0.000 0.407 289 A N 0.301 123.112 122.820 -0.016 0.000 1.892 289 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 289 A C 2.191 179.612 177.584 -0.273 0.000 1.188 289 A CA 1.688 53.618 52.037 -0.178 0.000 0.631 289 A CB -0.451 18.477 19.000 -0.119 0.000 0.822 289 A HN 0.450 nan 8.150 nan 0.000 0.447 290 E N -0.794 119.353 120.200 -0.087 0.000 2.011 290 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 290 E C 2.004 178.532 176.600 -0.120 0.000 0.980 290 E CA 1.235 57.617 56.400 -0.030 0.000 0.814 290 E CB -0.759 28.944 29.700 0.005 0.000 0.775 290 E HN 0.711 nan 8.360 nan 0.000 0.454 291 E N -0.005 120.055 120.200 -0.234 0.000 2.114 291 E HA -0.190 4.159 4.350 -0.001 0.000 0.199 291 E C 0.959 177.198 176.600 -0.602 0.000 1.008 291 E CA 1.428 57.522 56.400 -0.510 0.000 0.810 291 E CB -0.136 29.055 29.700 -0.849 0.000 0.739 291 E HN 0.148 nan 8.360 nan 0.000 0.456 292 F N -1.432 118.509 119.950 -0.016 0.000 2.683 292 F HA 0.394 4.921 4.527 -0.001 0.000 0.306 292 F C 1.353 177.136 175.800 -0.028 0.000 1.102 292 F CA 0.127 58.128 58.000 0.001 0.000 1.244 292 F CB 0.873 39.898 39.000 0.042 0.000 1.029 292 F HN 0.120 nan 8.300 nan 0.000 0.545 293 G N 1.313 110.112 108.800 -0.002 0.000 2.233 293 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.270 293 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.270 293 G C 0.284 175.103 174.900 -0.135 0.000 1.011 293 G CA 0.114 45.167 45.100 -0.079 0.000 0.762 293 G HN 0.387 nan 8.290 nan 0.000 0.511 294 L N 1.498 122.655 121.223 -0.110 0.000 2.423 294 L HA 0.334 4.673 4.340 -0.001 0.000 0.249 294 L C 0.982 177.739 176.870 -0.188 0.000 1.276 294 L CA -0.740 54.071 54.840 -0.048 0.000 1.199 294 L CB -0.226 41.887 42.059 0.090 0.000 1.407 294 L HN 0.245 nan 8.230 nan 0.000 0.410 295 H N 0.468 119.576 119.070 0.063 0.000 2.607 295 H HA 0.342 4.897 4.556 -0.001 0.000 0.367 295 H C 1.299 176.647 175.328 0.034 0.000 1.181 295 H CA 0.748 56.817 56.048 0.035 0.000 1.402 295 H CB 1.051 30.828 29.762 0.026 0.000 1.474 295 H HN 0.575 nan 8.280 nan 0.000 0.596 296 G N 0.374 109.255 108.800 0.134 0.000 2.162 296 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.260 296 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.260 296 G C 0.524 175.456 174.900 0.053 0.000 0.976 296 G CA 0.386 45.535 45.100 0.082 0.000 0.655 296 G HN 1.391 nan 8.290 nan 0.000 0.533 297 G N -2.286 106.529 108.800 0.026 0.000 2.570 297 G HA2 0.242 4.201 3.960 -0.001 0.000 0.686 297 G HA3 0.242 4.201 3.960 -0.001 0.000 0.686 297 G C 0.368 175.258 174.900 -0.018 0.000 1.257 297 G CA 0.304 45.407 45.100 0.004 0.000 0.846 297 G HN 0.709 nan 8.290 nan 0.000 0.627 298 M N 0.132 119.680 119.600 -0.088 0.000 2.119 298 M HA 0.168 4.648 4.480 -0.001 0.000 0.205 298 M C 2.587 178.556 176.300 -0.551 0.000 1.285 298 M CA 0.978 56.103 55.300 -0.291 0.000 1.160 298 M CB -0.418 31.989 32.600 -0.321 0.000 1.039 298 M HN 0.799 nan 8.290 nan 0.000 0.439 299 E N 1.022 120.750 120.200 -0.787 0.000 2.107 299 E HA -0.001 4.349 4.350 -0.001 0.000 0.191 299 E C 0.318 176.862 176.600 -0.092 0.000 0.982 299 E CA 0.958 56.987 56.400 -0.618 0.000 0.809 299 E CB -0.494 28.801 29.700 -0.675 0.000 0.756 299 E HN 0.343 nan 8.360 nan 0.000 0.459 300 V N 2.163 122.064 119.914 -0.022 0.000 2.667 300 V HA 0.343 4.463 4.120 -0.001 0.000 0.308 300 V C 0.330 176.420 176.094 -0.007 0.000 1.048 300 V CA -0.599 61.693 62.300 -0.013 0.000 0.928 300 V CB 1.429 33.258 31.823 0.010 0.000 1.004 300 V HN 0.270 nan 8.190 nan 0.000 0.444 301 T N -1.369 113.164 114.554 -0.034 0.000 2.913 301 T HA 0.145 4.495 4.350 -0.001 0.000 0.297 301 T C 0.796 175.532 174.700 0.061 0.000 1.029 301 T CA 0.161 62.271 62.100 0.017 0.000 1.104 301 T CB 1.070 69.942 68.868 0.007 0.000 0.964 301 T HN 0.815 nan 8.240 nan 0.000 0.532 302 D N 1.140 121.618 120.400 0.129 0.000 2.149 302 D HA -0.196 4.443 4.640 -0.001 0.000 0.198 302 D C 1.892 178.280 176.300 0.147 0.000 0.990 302 D CA 1.803 55.941 54.000 0.229 0.000 0.839 302 D CB -0.039 40.892 40.800 0.218 0.000 0.948 302 D HN 0.887 nan 8.370 nan 0.000 0.460 303 E N -0.476 119.770 120.200 0.076 0.000 2.204 303 E HA -0.130 4.219 4.350 -0.001 0.000 0.195 303 E C 2.046 178.646 176.600 0.000 0.000 0.990 303 E CA 0.974 57.400 56.400 0.044 0.000 0.821 303 E CB -0.356 29.361 29.700 0.028 0.000 0.750 303 E HN 0.216 nan 8.360 nan 0.000 0.477 304 V N 0.236 120.116 119.914 -0.057 0.000 2.346 304 V HA -0.122 3.998 4.120 -0.001 0.000 0.244 304 V C 1.975 177.955 176.094 -0.190 0.000 1.037 304 V CA 1.461 63.659 62.300 -0.169 0.000 1.029 304 V CB -0.593 31.024 31.823 -0.342 0.000 0.663 304 V HN 0.245 nan 8.190 nan 0.000 0.454 305 F N 1.328 121.096 119.950 -0.303 0.000 2.161 305 F HA -0.193 4.333 4.527 -0.001 0.000 0.300 305 F C 2.063 177.794 175.800 -0.115 0.000 1.089 305 F CA 1.958 59.805 58.000 -0.254 0.000 1.282 305 F CB 0.133 38.864 39.000 -0.449 0.000 1.010 305 F HN 0.137 nan 8.300 nan 0.000 0.485 306 E N -0.059 120.215 120.200 0.123 0.000 2.419 306 E HA 0.156 4.506 4.350 -0.001 0.000 0.190 306 E C 0.360 176.988 176.600 0.047 0.000 1.040 306 E CA -0.144 56.327 56.400 0.118 0.000 0.900 306 E CB 0.083 29.897 29.700 0.190 0.000 1.054 306 E HN 0.089 nan 8.360 nan 0.000 0.462 307 S N -0.553 115.146 115.700 -0.002 0.000 2.600 307 S HA 0.305 4.775 4.470 -0.001 0.000 0.265 307 S C 1.214 175.815 174.600 0.001 0.000 1.325 307 S CA 0.164 58.361 58.200 -0.005 0.000 1.002 307 S CB 1.070 64.252 63.200 -0.030 0.000 0.921 307 S HN 0.388 nan 8.310 nan 0.000 0.554 308 A N 1.306 124.131 122.820 0.008 0.000 2.209 308 A HA 0.220 4.539 4.320 -0.001 0.000 0.212 308 A C 1.807 179.395 177.584 0.007 0.000 1.158 308 A CA 1.203 53.248 52.037 0.013 0.000 0.742 308 A CB -0.613 18.396 19.000 0.016 0.000 0.790 308 A HN 0.817 nan 8.150 nan 0.000 0.472 309 A N -0.313 122.507 122.820 0.000 0.000 2.132 309 A HA 0.288 4.607 4.320 -0.001 0.000 0.213 309 A C 1.139 178.733 177.584 0.016 0.000 1.154 309 A CA 0.557 52.596 52.037 0.003 0.000 0.753 309 A CB -0.208 18.799 19.000 0.011 0.000 0.826 309 A HN 0.376 nan 8.150 nan 0.000 0.469 310 S N 0.748 116.452 115.700 0.008 0.000 2.474 310 S HA 0.424 4.894 4.470 -0.001 0.000 0.276 310 S C 0.553 175.069 174.600 -0.141 0.000 1.227 310 S CA -0.264 57.929 58.200 -0.011 0.000 1.050 310 S CB 0.567 63.704 63.200 -0.106 0.000 0.939 310 S HN 0.513 nan 8.310 nan 0.000 0.490 311 I N -0.093 120.337 120.570 -0.233 0.000 3.889 311 I HA 0.272 4.441 4.170 -0.001 0.000 0.332 311 I C 1.119 177.048 176.117 -0.313 0.000 1.493 311 I CA -0.333 60.790 61.300 -0.294 0.000 1.158 311 I CB -0.100 37.568 38.000 -0.552 0.000 1.117 311 I HN 0.389 nan 8.210 nan 0.000 0.411 312 V N 1.372 121.010 119.914 -0.460 0.000 2.324 312 V HA -0.290 3.829 4.120 -0.001 0.000 0.250 312 V C 2.038 177.771 176.094 -0.603 0.000 1.060 312 V CA 2.506 64.406 62.300 -0.666 0.000 1.042 312 V CB -0.538 30.654 31.823 -1.051 0.000 0.650 312 V HN 0.543 nan 8.190 nan 0.000 0.450 313 F N -0.527 119.334 119.950 -0.147 0.000 2.664 313 F HA 0.064 4.591 4.527 -0.001 0.000 0.296 313 F C 2.095 177.879 175.800 -0.027 0.000 1.125 313 F CA 0.497 58.458 58.000 -0.065 0.000 1.444 313 F CB -0.347 38.631 39.000 -0.038 0.000 1.114 313 F HN 0.222 nan 8.300 nan 0.000 0.576 314 D N -0.165 120.295 120.400 0.100 0.000 2.149 314 D HA -0.162 4.477 4.640 -0.001 0.000 0.201 314 D C 2.148 178.482 176.300 0.056 0.000 0.972 314 D CA 0.780 54.850 54.000 0.117 0.000 0.835 314 D CB -0.363 40.558 40.800 0.202 0.000 0.966 314 D HN 0.328 nan 8.370 nan 0.000 0.476 315 Q N 0.494 120.269 119.800 -0.042 0.000 2.096 315 Q HA -0.146 4.194 4.340 -0.001 0.000 0.204 315 Q C 2.029 177.999 176.000 -0.049 0.000 0.982 315 Q CA 1.515 57.268 55.803 -0.084 0.000 0.850 315 Q CB 0.017 28.630 28.738 -0.207 0.000 0.901 315 Q HN 0.182 nan 8.270 nan 0.000 0.422 316 A N 0.681 123.480 122.820 -0.034 0.000 1.898 316 A HA -0.216 4.104 4.320 -0.001 0.000 0.216 316 A C 1.875 179.474 177.584 0.026 0.000 1.181 316 A CA 1.535 53.581 52.037 0.016 0.000 0.620 316 A CB -0.588 18.472 19.000 0.100 0.000 0.819 316 A HN 0.550 nan 8.150 nan 0.000 0.442 317 E N -0.066 120.166 120.200 0.054 0.000 2.106 317 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 317 E C 1.329 177.921 176.600 -0.013 0.000 0.984 317 E CA 1.088 57.508 56.400 0.033 0.000 0.806 317 E CB -0.143 29.622 29.700 0.108 0.000 0.750 317 E HN 0.512 nan 8.360 nan 0.000 0.458 318 N N 0.777 119.507 118.700 0.051 0.000 2.453 318 N HA -0.102 4.638 4.740 -0.001 0.000 0.183 318 N C 1.596 177.075 175.510 -0.052 0.000 1.041 318 N CA 0.337 53.426 53.050 0.064 0.000 0.900 318 N CB -0.193 38.327 38.487 0.055 0.000 0.961 318 N HN 0.121 nan 8.380 nan 0.000 0.443 319 R N 0.330 120.780 120.500 -0.084 0.000 2.105 319 R HA -0.073 4.267 4.340 -0.001 0.000 0.239 319 R C 1.898 178.069 176.300 -0.214 0.000 1.135 319 R CA 0.761 56.789 56.100 -0.120 0.000 0.967 319 R CB -0.290 29.969 30.300 -0.067 0.000 0.861 319 R HN 0.289 nan 8.270 nan 0.000 0.442 320 M N -0.297 119.135 119.600 -0.280 0.000 2.123 320 M HA -0.125 4.354 4.480 -0.001 0.000 0.263 320 M C 1.535 177.575 176.300 -0.433 0.000 1.069 320 M CA 1.806 56.874 55.300 -0.387 0.000 1.133 320 M CB -0.515 31.825 32.600 -0.432 0.000 1.356 320 M HN 0.177 nan 8.290 nan 0.000 0.415 321 H N -0.661 118.320 119.070 -0.149 0.000 2.457 321 H HA -0.073 4.482 4.556 -0.001 0.000 0.294 321 H C 1.995 177.197 175.328 -0.210 0.000 1.064 321 H CA 2.111 58.066 56.048 -0.155 0.000 1.330 321 H CB -0.095 29.601 29.762 -0.111 0.000 1.395 321 H HN 0.540 nan 8.280 nan 0.000 0.541 322 T N -1.718 112.741 114.554 -0.159 0.000 2.976 322 T HA -0.008 4.342 4.350 -0.001 0.000 0.257 322 T C 2.047 176.504 174.700 -0.405 0.000 1.051 322 T CA 0.424 62.374 62.100 -0.250 0.000 1.141 322 T CB -0.239 68.507 68.868 -0.204 0.000 0.881 322 T HN 0.215 nan 8.240 nan 0.000 0.461 323 I N 1.404 121.687 120.570 -0.478 0.000 2.286 323 I HA -0.102 4.068 4.170 -0.001 0.000 0.248 323 I C 2.819 178.536 176.117 -0.666 0.000 1.115 323 I CA 1.307 62.173 61.300 -0.723 0.000 1.392 323 I CB -0.212 37.216 38.000 -0.954 0.000 1.065 323 I HN 0.237 nan 8.210 nan 0.000 0.418 324 K N 1.091 121.205 120.400 -0.475 0.000 2.026 324 K HA -0.223 4.097 4.320 -0.001 0.000 0.208 324 K C 2.198 178.581 176.600 -0.361 0.000 1.048 324 K CA 1.577 57.647 56.287 -0.362 0.000 0.929 324 K CB -0.170 32.195 32.500 -0.225 0.000 0.713 324 K HN 0.290 nan 8.250 nan 0.000 0.439 325 A N 0.893 123.506 122.820 -0.346 0.000 1.873 325 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 325 A C 2.283 179.563 177.584 -0.507 0.000 1.193 325 A CA 2.028 53.846 52.037 -0.365 0.000 0.629 325 A CB -0.950 17.838 19.000 -0.354 0.000 0.826 325 A HN 0.195 nan 8.150 nan 0.000 0.447 326 V N 0.051 119.568 119.914 -0.661 0.000 2.231 326 V HA -0.394 3.726 4.120 -0.001 0.000 0.248 326 V C 2.711 178.360 176.094 -0.742 0.000 1.054 326 V CA 2.557 64.367 62.300 -0.817 0.000 1.015 326 V CB -0.769 30.456 31.823 -0.997 0.000 0.638 326 V HN 0.604 nan 8.190 nan 0.000 0.444 327 M N -0.804 118.294 119.600 -0.838 0.000 2.117 327 M HA -0.161 4.319 4.480 -0.001 0.000 0.262 327 M C 2.201 178.327 176.300 -0.291 0.000 1.065 327 M CA 1.644 56.510 55.300 -0.724 0.000 1.114 327 M CB -0.584 31.678 32.600 -0.563 0.000 1.361 327 M HN 0.263 nan 8.290 nan 0.000 0.408 328 V N 0.476 120.245 119.914 -0.242 0.000 2.358 328 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 328 V C 2.678 178.736 176.094 -0.061 0.000 1.047 328 V CA 1.946 64.178 62.300 -0.113 0.000 1.035 328 V CB -1.254 30.497 31.823 -0.121 0.000 0.658 328 V HN 0.516 nan 8.190 nan 0.000 0.452 329 A N 0.738 123.463 122.820 -0.158 0.000 1.940 329 A HA -0.223 4.097 4.320 -0.001 0.000 0.219 329 A C 2.359 180.043 177.584 0.167 0.000 1.176 329 A CA 2.599 54.582 52.037 -0.090 0.000 0.631 329 A CB -0.752 17.977 19.000 -0.451 0.000 0.814 329 A HN 0.644 nan 8.150 nan 0.000 0.446 330 T N -3.343 111.316 114.554 0.175 0.000 3.014 330 T HA 0.362 4.711 4.350 -0.001 0.000 0.250 330 T C 1.335 176.238 174.700 0.339 0.000 1.060 330 T CA 0.559 62.879 62.100 0.368 0.000 1.040 330 T CB -0.018 69.188 68.868 0.562 0.000 0.971 330 T HN 0.259 nan 8.240 nan 0.000 0.497 331 L N 1.424 122.828 121.223 0.301 0.000 2.638 331 L HA 0.387 4.727 4.340 -0.001 0.000 0.232 331 L C 1.107 178.197 176.870 0.366 0.000 1.099 331 L CA -0.155 54.844 54.840 0.266 0.000 0.883 331 L CB 0.319 42.513 42.059 0.226 0.000 1.136 331 L HN 0.348 nan 8.230 nan 0.000 0.492 332 S N -1.136 114.761 115.700 0.328 0.000 2.740 332 S HA 0.600 5.069 4.470 -0.001 0.000 0.300 332 S C -0.659 173.967 174.600 0.043 0.000 1.147 332 S CA -0.732 57.586 58.200 0.197 0.000 0.871 332 S CB 3.100 66.356 63.200 0.093 0.000 1.173 332 S HN -0.010 nan 8.310 nan 0.000 0.510 333 K N 0.000 120.307 120.400 -0.154 0.000 2.780 333 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 333 K CA 0.000 56.114 56.287 -0.289 0.000 0.838 333 K CB 0.000 32.168 32.500 -0.554 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543