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 2noq_1_G DATA FIRST_RESID 4 DATA SEQUENCE ITSSQVREHV KELLKYSNET KKRNFLETVE LQVGLKNYDP QRDKRFSGSL DATA SEQUENCE KLPNCPRPNM SICIFGDAFD VDRAKSCGVD AMSVDDLKKL NKNKKLIKKL DATA SEQUENCE SKKYNAFIAS EVLIKQVPRL LGPQLSKAGK FPTPVSHNDD LYGKVTDVRS DATA SEQUENCE TIKFQLKKVL CLAVAVGNVE MEEDVLVNQI LMSVNFFVSL LKKNWQNVGS DATA SEQUENCE LVVKSSMGPA FRL 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.005 176.117 -0.187 0.000 1.063 4 I CA 0.000 61.186 61.300 -0.189 0.000 1.566 4 I CB 0.000 37.822 38.000 -0.297 0.000 1.214 5 T N -0.017 114.439 114.554 -0.163 0.000 2.849 5 T HA 0.200 4.550 4.350 -0.000 0.000 0.284 5 T C 1.051 175.706 174.700 -0.074 0.000 1.004 5 T CA 0.793 62.817 62.100 -0.126 0.000 1.021 5 T CB 1.661 70.463 68.868 -0.110 0.000 1.013 5 T HN 0.365 nan 8.240 nan 0.000 0.527 6 S N 1.502 117.170 115.700 -0.054 0.000 2.368 6 S HA -0.084 4.386 4.470 -0.000 0.000 0.225 6 S C 2.261 176.851 174.600 -0.017 0.000 1.030 6 S CA 2.047 60.231 58.200 -0.027 0.000 0.999 6 S CB -0.562 62.625 63.200 -0.022 0.000 0.844 6 S HN 0.727 nan 8.310 nan 0.000 0.459 7 S N 1.315 117.001 115.700 -0.024 0.000 2.368 7 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 7 S C 2.001 176.594 174.600 -0.011 0.000 1.030 7 S CA 1.284 59.475 58.200 -0.016 0.000 0.999 7 S CB -0.437 62.751 63.200 -0.020 0.000 0.844 7 S HN 0.624 nan 8.310 nan 0.000 0.459 8 Q N 0.527 120.311 119.800 -0.028 0.000 2.084 8 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 8 Q C 2.512 178.506 176.000 -0.009 0.000 0.978 8 Q CA 1.687 57.469 55.803 -0.035 0.000 0.844 8 Q CB -0.534 28.161 28.738 -0.072 0.000 0.898 8 Q HN 0.666 nan 8.270 nan 0.000 0.426 9 V N -1.364 118.560 119.914 0.016 0.000 2.427 9 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 9 V C 1.985 178.150 176.094 0.119 0.000 1.051 9 V CA 1.427 63.791 62.300 0.106 0.000 1.048 9 V CB -0.585 31.298 31.823 0.100 0.000 0.666 9 V HN 0.193 nan 8.190 nan 0.000 0.456 10 R N 0.189 120.724 120.500 0.057 0.000 2.091 10 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 10 R C 2.468 178.798 176.300 0.050 0.000 1.136 10 R CA 1.759 57.884 56.100 0.042 0.000 0.959 10 R CB -0.412 29.898 30.300 0.017 0.000 0.856 10 R HN 0.558 nan 8.270 nan 0.000 0.437 11 E N -0.066 120.165 120.200 0.053 0.000 2.077 11 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 11 E C 1.870 178.530 176.600 0.100 0.000 0.989 11 E CA 1.097 57.526 56.400 0.049 0.000 0.800 11 E CB -0.338 29.382 29.700 0.033 0.000 0.746 11 E HN 0.573 nan 8.360 nan 0.000 0.452 12 H N 0.252 119.331 119.070 0.015 0.000 2.290 12 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 12 H C 2.135 177.483 175.328 0.034 0.000 1.087 12 H CA 1.534 57.606 56.048 0.041 0.000 1.291 12 H CB 0.383 30.171 29.762 0.044 0.000 1.369 12 H HN -0.054 nan 8.280 nan 0.000 0.492 13 V N 1.082 121.053 119.914 0.096 0.000 2.295 13 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 13 V C 2.290 178.382 176.094 -0.003 0.000 1.049 13 V CA 2.000 64.298 62.300 -0.003 0.000 1.024 13 V CB -0.375 31.450 31.823 0.004 0.000 0.648 13 V HN 0.392 nan 8.190 nan 0.000 0.447 14 K N 0.044 120.447 120.400 0.004 0.000 2.026 14 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 14 K C 2.159 178.727 176.600 -0.054 0.000 1.048 14 K CA 1.786 58.057 56.287 -0.026 0.000 0.929 14 K CB -0.226 32.257 32.500 -0.027 0.000 0.713 14 K HN 0.558 nan 8.250 nan 0.000 0.439 15 E N 0.816 120.990 120.200 -0.043 0.000 2.077 15 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 15 E C 1.992 178.578 176.600 -0.023 0.000 0.989 15 E CA 0.858 57.203 56.400 -0.092 0.000 0.800 15 E CB -0.108 29.537 29.700 -0.091 0.000 0.746 15 E HN 0.106 nan 8.360 nan 0.000 0.452 16 L N 1.111 122.347 121.223 0.021 0.000 2.042 16 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 16 L C 1.985 178.898 176.870 0.072 0.000 1.076 16 L CA 1.601 56.499 54.840 0.098 0.000 0.749 16 L CB -0.304 41.780 42.059 0.042 0.000 0.893 16 L HN 0.119 nan 8.230 nan 0.000 0.432 17 L N -0.804 120.418 121.223 -0.002 0.000 2.046 17 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 17 L C 2.641 179.479 176.870 -0.054 0.000 1.077 17 L CA 1.017 55.842 54.840 -0.025 0.000 0.747 17 L CB -0.775 41.258 42.059 -0.044 0.000 0.896 17 L HN 0.207 nan 8.230 nan 0.000 0.432 18 K N -0.294 120.030 120.400 -0.126 0.000 2.057 18 K HA -0.154 4.165 4.320 -0.000 0.000 0.206 18 K C 2.056 178.513 176.600 -0.239 0.000 1.050 18 K CA 1.538 57.690 56.287 -0.225 0.000 0.935 18 K CB -0.563 31.718 32.500 -0.363 0.000 0.715 18 K HN 0.270 nan 8.250 nan 0.000 0.439 19 Y N 2.042 122.288 120.300 -0.090 0.000 2.224 19 Y HA -0.124 4.426 4.550 -0.000 0.000 0.289 19 Y C 1.299 177.213 175.900 0.023 0.000 1.146 19 Y CA 0.813 58.903 58.100 -0.017 0.000 1.182 19 Y CB -0.599 37.904 38.460 0.071 0.000 0.983 19 Y HN -0.044 nan 8.280 nan 0.000 0.524 20 S N 1.804 117.592 115.700 0.146 0.000 2.546 20 S HA 0.100 4.569 4.470 -0.000 0.000 0.290 20 S C -0.143 174.479 174.600 0.035 0.000 1.262 20 S CA -0.443 57.807 58.200 0.084 0.000 1.083 20 S CB 0.222 63.439 63.200 0.028 0.000 0.859 20 S HN 0.304 nan 8.310 nan 0.000 0.495 21 N N 1.608 120.333 118.700 0.042 0.000 3.522 21 N HA 0.432 5.172 4.740 -0.000 0.000 0.328 21 N C 0.205 175.727 175.510 0.019 0.000 1.623 21 N CA -0.234 52.827 53.050 0.018 0.000 0.812 21 N CB 1.168 39.672 38.487 0.029 0.000 2.008 21 N HN 0.854 nan 8.380 nan 0.000 0.601 22 E N -1.595 118.615 120.200 0.016 0.000 1.966 22 E HA -0.128 4.222 4.350 -0.000 0.000 0.199 22 E C -0.615 175.990 176.600 0.008 0.000 0.777 22 E CA 0.504 56.915 56.400 0.019 0.000 1.830 22 E CB -0.688 29.026 29.700 0.022 0.000 4.100 22 E HN 0.486 nan 8.360 nan 0.000 0.711 23 T N -1.013 113.538 114.554 -0.005 0.000 2.604 23 T HA 0.395 4.745 4.350 -0.000 0.000 0.267 23 T C 0.431 175.117 174.700 -0.024 0.000 0.923 23 T CA 0.431 62.524 62.100 -0.012 0.000 1.077 23 T CB 1.314 70.173 68.868 -0.014 0.000 1.392 23 T HN 0.183 nan 8.240 nan 0.000 0.531 24 K N 0.998 121.380 120.400 -0.031 0.000 2.057 24 K HA 0.139 4.459 4.320 -0.000 0.000 0.207 24 K C 0.642 177.209 176.600 -0.055 0.000 1.049 24 K CA 1.320 57.583 56.287 -0.040 0.000 0.931 24 K CB -0.070 32.406 32.500 -0.039 0.000 0.714 24 K HN 0.480 nan 8.250 nan 0.000 0.440 25 K N -0.578 119.780 120.400 -0.069 0.000 2.610 25 K HA 0.228 4.548 4.320 -0.000 0.000 0.278 25 K C -1.152 175.362 176.600 -0.142 0.000 0.964 25 K CA -0.844 55.377 56.287 -0.110 0.000 0.859 25 K CB 1.134 33.563 32.500 -0.120 0.000 1.434 25 K HN -0.065 nan 8.250 nan 0.000 0.410 26 R N 1.634 121.987 120.500 -0.246 0.000 2.827 26 R HA 0.061 4.401 4.340 -0.000 0.000 0.269 26 R C 0.846 176.983 176.300 -0.272 0.000 1.048 26 R CA -0.140 55.786 56.100 -0.291 0.000 1.173 26 R CB 0.171 30.072 30.300 -0.665 0.000 1.070 26 R HN 0.662 nan 8.270 nan 0.000 0.498 27 N N 1.064 119.712 118.700 -0.087 0.000 2.166 27 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 27 N C 0.591 176.095 175.510 -0.011 0.000 1.019 27 N CA 1.118 54.164 53.050 -0.008 0.000 0.856 27 N CB -0.271 38.267 38.487 0.085 0.000 0.993 27 N HN 0.395 nan 8.380 nan 0.000 0.426 28 F N 0.396 120.344 119.950 -0.004 0.000 2.371 28 F HA 0.473 5.000 4.527 -0.000 0.000 0.329 28 F C 0.285 176.082 175.800 -0.005 0.000 1.107 28 F CA -1.280 56.717 58.000 -0.005 0.000 1.137 28 F CB 0.277 39.273 39.000 -0.007 0.000 1.214 28 F HN -0.272 nan 8.300 nan 0.000 0.536 29 L N 2.908 124.150 121.223 0.031 0.000 2.360 29 L HA 0.251 4.591 4.340 -0.000 0.000 0.276 29 L C 0.073 176.965 176.870 0.036 0.000 1.121 29 L CA -0.240 54.565 54.840 -0.059 0.000 0.845 29 L CB 0.607 42.673 42.059 0.013 0.000 1.143 29 L HN 0.706 nan 8.230 nan 0.000 0.452 30 E N 1.190 121.320 120.200 -0.116 0.000 2.351 30 E HA 0.333 4.683 4.350 -0.000 0.000 0.255 30 E C 0.035 176.672 176.600 0.061 0.000 1.188 30 E CA -0.288 56.142 56.400 0.050 0.000 0.940 30 E CB 0.965 30.652 29.700 -0.021 0.000 1.094 30 E HN 0.627 nan 8.360 nan 0.000 0.474 31 T N -2.780 111.822 114.554 0.080 0.000 2.942 31 T HA 0.569 4.919 4.350 -0.000 0.000 0.289 31 T C -0.706 174.009 174.700 0.024 0.000 1.044 31 T CA -0.994 61.132 62.100 0.043 0.000 1.023 31 T CB 1.313 70.206 68.868 0.041 0.000 1.123 31 T HN 0.257 nan 8.240 nan 0.000 0.512 32 V N 1.388 121.306 119.914 0.007 0.000 2.427 32 V HA 0.560 4.680 4.120 -0.000 0.000 0.286 32 V C -0.849 175.239 176.094 -0.010 0.000 1.034 32 V CA -0.486 61.809 62.300 -0.007 0.000 0.893 32 V CB 1.134 32.946 31.823 -0.018 0.000 0.982 32 V HN 0.962 nan 8.190 nan 0.000 0.452 33 E N 6.042 126.231 120.200 -0.018 0.000 2.212 33 E HA 0.436 4.786 4.350 -0.000 0.000 0.268 33 E C -1.278 175.303 176.600 -0.031 0.000 0.902 33 E CA -0.691 55.697 56.400 -0.020 0.000 0.779 33 E CB 2.580 32.269 29.700 -0.018 0.000 1.172 33 E HN 0.541 nan 8.360 nan 0.000 0.409 34 L N 2.298 123.510 121.223 -0.018 0.000 2.341 34 L HA 0.409 4.749 4.340 -0.000 0.000 0.278 34 L C -0.848 176.025 176.870 0.005 0.000 1.005 34 L CA -0.374 54.463 54.840 -0.004 0.000 0.818 34 L CB 1.512 43.588 42.059 0.028 0.000 1.259 34 L HN 0.633 nan 8.230 nan 0.000 0.418 35 Q N 3.603 123.414 119.800 0.020 0.000 2.375 35 Q HA 0.731 5.071 4.340 -0.000 0.000 0.271 35 Q C -2.038 173.981 176.000 0.032 0.000 1.074 35 Q CA -0.634 55.173 55.803 0.007 0.000 0.808 35 Q CB 2.667 31.401 28.738 -0.006 0.000 1.327 35 Q HN 0.572 nan 8.270 nan 0.000 0.441 36 V N 1.625 121.548 119.914 0.015 0.000 2.841 36 V HA 0.753 4.873 4.120 -0.000 0.000 0.310 36 V C -0.088 176.003 176.094 -0.005 0.000 1.090 36 V CA -0.666 61.639 62.300 0.009 0.000 0.930 36 V CB 2.049 33.865 31.823 -0.011 0.000 1.014 36 V HN 0.869 nan 8.190 nan 0.000 0.425 37 G N 2.784 111.581 108.800 -0.005 0.000 2.400 37 G HA2 0.759 4.719 3.960 -0.000 0.000 0.333 37 G HA3 0.759 4.719 3.960 -0.000 0.000 0.333 37 G C -1.172 173.730 174.900 0.004 0.000 1.143 37 G CA -0.613 44.498 45.100 0.018 0.000 0.914 37 G HN 0.563 nan 8.290 nan 0.000 0.480 38 L N 0.541 121.810 121.223 0.077 0.000 2.330 38 L HA 0.679 5.019 4.340 -0.000 0.000 0.271 38 L C 0.108 177.109 176.870 0.218 0.000 1.013 38 L CA -0.998 53.904 54.840 0.104 0.000 0.816 38 L CB 2.338 44.477 42.059 0.133 0.000 1.287 38 L HN 0.687 nan 8.230 nan 0.000 0.435 39 K N 0.278 120.798 120.400 0.201 0.000 2.482 39 K HA 0.404 4.724 4.320 -0.000 0.000 0.257 39 K C -0.230 176.475 176.600 0.174 0.000 0.969 39 K CA -0.921 55.455 56.287 0.148 0.000 0.842 39 K CB 1.493 34.033 32.500 0.067 0.000 1.359 39 K HN 0.453 nan 8.250 nan 0.000 0.441 40 N N 0.684 119.435 118.700 0.086 0.000 2.740 40 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 40 N C -1.749 173.844 175.510 0.139 0.000 1.062 40 N CA 1.168 54.257 53.050 0.064 0.000 0.704 40 N CB -1.099 37.419 38.487 0.052 0.000 0.968 40 N HN 0.706 nan 8.380 nan 0.000 0.547 41 Y N -0.500 119.839 120.300 0.065 0.000 2.442 41 Y HA 0.537 5.087 4.550 -0.000 0.000 0.344 41 Y C -0.763 175.177 175.900 0.067 0.000 0.976 41 Y CA -1.582 56.565 58.100 0.079 0.000 1.040 41 Y CB 0.930 39.472 38.460 0.136 0.000 1.228 41 Y HN 0.046 nan 8.280 nan 0.000 0.451 42 D N 5.319 125.709 120.400 -0.017 0.000 2.316 42 D HA 0.170 4.810 4.640 -0.000 0.000 0.245 42 D C -2.246 174.067 176.300 0.021 0.000 1.171 42 D CA -2.413 51.517 54.000 -0.118 0.000 0.856 42 D CB 1.958 42.749 40.800 -0.016 0.000 1.090 42 D HN 0.454 nan 8.370 nan 0.000 0.476 43 P HA -0.163 nan 4.420 nan 0.000 0.226 43 P C 1.338 178.719 177.300 0.136 0.000 1.153 43 P CA 0.863 64.066 63.100 0.172 0.000 0.777 43 P CB 0.436 32.165 31.700 0.049 0.000 0.794 44 Q N -0.630 119.205 119.800 0.058 0.000 2.079 44 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 44 Q C 1.066 177.105 176.000 0.066 0.000 0.974 44 Q CA 0.916 56.748 55.803 0.050 0.000 0.840 44 Q CB 0.113 28.864 28.738 0.022 0.000 0.898 44 Q HN 0.045 nan 8.270 nan 0.000 0.430 45 R N 1.007 121.555 120.500 0.081 0.000 2.652 45 R HA 0.046 4.386 4.340 -0.000 0.000 0.272 45 R C 0.146 176.501 176.300 0.092 0.000 1.162 45 R CA -0.144 56.000 56.100 0.074 0.000 1.199 45 R CB -0.154 30.188 30.300 0.070 0.000 1.166 45 R HN 0.196 nan 8.270 nan 0.000 0.597 46 D N 1.317 121.756 120.400 0.065 0.000 2.644 46 D HA -0.012 4.628 4.640 -0.000 0.000 0.252 46 D C 0.610 176.953 176.300 0.071 0.000 1.254 46 D CA 0.344 54.378 54.000 0.056 0.000 0.884 46 D CB 0.222 41.037 40.800 0.025 0.000 1.034 46 D HN 0.107 nan 8.370 nan 0.000 0.473 47 K N -0.003 120.471 120.400 0.124 0.000 2.288 47 K HA 0.030 4.350 4.320 -0.000 0.000 0.201 47 K C 0.799 177.476 176.600 0.128 0.000 1.048 47 K CA 0.264 56.639 56.287 0.146 0.000 0.956 47 K CB 0.238 32.927 32.500 0.314 0.000 0.746 47 K HN 0.154 nan 8.250 nan 0.000 0.461 48 R N -0.050 120.548 120.500 0.163 0.000 2.643 48 R HA 0.102 4.442 4.340 -0.000 0.000 0.270 48 R C -0.445 175.963 176.300 0.179 0.000 1.061 48 R CA -0.153 56.057 56.100 0.183 0.000 1.107 48 R CB 0.212 30.615 30.300 0.170 0.000 0.999 48 R HN -0.031 nan 8.270 nan 0.000 0.460 49 F N 0.593 120.631 119.950 0.147 0.000 2.467 49 F HA 0.311 4.838 4.527 -0.000 0.000 0.336 49 F C -0.788 175.161 175.800 0.247 0.000 1.123 49 F CA -0.284 57.800 58.000 0.140 0.000 0.964 49 F CB 1.715 40.730 39.000 0.025 0.000 1.136 49 F HN 0.286 nan 8.300 nan 0.000 0.447 50 S N 3.743 119.113 115.700 -0.550 0.000 2.707 50 S HA 0.827 5.297 4.470 -0.000 0.000 0.303 50 S C -0.376 173.815 174.600 -0.682 0.000 1.132 50 S CA -0.640 57.413 58.200 -0.246 0.000 1.046 50 S CB 1.326 64.459 63.200 -0.112 0.000 1.004 50 S HN 1.103 nan 8.310 nan 0.000 0.483 51 G N 0.864 109.562 108.800 -0.169 0.000 2.646 51 G HA2 0.606 4.566 3.960 -0.000 0.000 0.291 51 G HA3 0.606 4.566 3.960 -0.000 0.000 0.291 51 G C -1.555 173.458 174.900 0.188 0.000 1.445 51 G CA -0.527 44.528 45.100 -0.076 0.000 0.814 51 G HN 0.559 nan 8.290 nan 0.000 0.495 52 S N -0.681 115.057 115.700 0.062 0.000 2.472 52 S HA 0.797 5.267 4.470 -0.000 0.000 0.303 52 S C -0.507 174.003 174.600 -0.150 0.000 1.099 52 S CA -0.684 57.521 58.200 0.008 0.000 1.077 52 S CB 0.638 63.860 63.200 0.037 0.000 1.031 52 S HN 0.509 nan 8.310 nan 0.000 0.487 53 L N 3.492 124.596 121.223 -0.199 0.000 2.362 53 L HA 0.557 4.897 4.340 -0.000 0.000 0.275 53 L C -0.565 176.277 176.870 -0.047 0.000 0.998 53 L CA -1.133 53.525 54.840 -0.304 0.000 0.820 53 L CB 1.957 43.747 42.059 -0.448 0.000 1.270 53 L HN 0.529 nan 8.230 nan 0.000 0.415 54 K N 3.160 123.594 120.400 0.056 0.000 2.276 54 K HA 0.455 4.775 4.320 -0.000 0.000 0.285 54 K C -0.945 175.698 176.600 0.073 0.000 1.062 54 K CA -0.247 56.077 56.287 0.062 0.000 0.918 54 K CB 0.549 33.097 32.500 0.081 0.000 1.055 54 K HN 0.317 nan 8.250 nan 0.000 0.477 55 L N 7.815 129.065 121.223 0.045 0.000 2.371 55 L HA 0.316 4.656 4.340 -0.000 0.000 0.272 55 L C -1.563 175.336 176.870 0.049 0.000 1.124 55 L CA -1.722 53.149 54.840 0.051 0.000 0.816 55 L CB 0.892 42.971 42.059 0.034 0.000 1.129 55 L HN 0.647 nan 8.230 nan 0.000 0.448 56 P HA -0.044 nan 4.420 nan 0.000 0.221 56 P C 0.180 177.500 177.300 0.034 0.000 1.150 56 P CA 1.195 64.323 63.100 0.046 0.000 0.800 56 P CB 0.283 32.011 31.700 0.046 0.000 0.787 57 N N -1.865 116.852 118.700 0.029 0.000 2.351 57 N HA 0.123 4.863 4.740 -0.000 0.000 0.254 57 N C -0.390 175.129 175.510 0.016 0.000 1.241 57 N CA -0.144 52.919 53.050 0.023 0.000 0.883 57 N CB -0.219 38.281 38.487 0.020 0.000 1.202 57 N HN 0.030 nan 8.380 nan 0.000 0.512 58 C N 0.284 119.592 119.300 0.013 0.000 0.168 58 C HA -0.134 4.326 4.460 -0.000 0.000 0.017 58 C C -1.630 173.362 174.990 0.005 0.000 0.171 58 C CA -0.772 58.248 59.018 0.003 0.000 0.499 58 C CB -0.619 27.119 27.740 -0.003 0.000 3.212 58 C HN 0.270 nan 8.230 nan 0.000 1.118 59 P HA 0.092 nan 4.420 nan 0.000 0.231 59 P C 0.989 178.289 177.300 0.002 0.000 1.168 59 P CA 2.253 65.353 63.100 -0.000 0.000 0.779 59 P CB -0.034 31.662 31.700 -0.006 0.000 0.844 60 R N -4.312 116.188 120.500 0.001 0.000 3.385 60 R HA -0.146 4.194 4.340 -0.000 0.000 0.368 60 R C -1.678 174.623 176.300 0.002 0.000 0.508 60 R CA 1.536 57.638 56.100 0.004 0.000 1.497 60 R CB -3.684 26.622 30.300 0.009 0.000 1.814 60 R HN 0.231 nan 8.270 nan 0.000 0.356 61 P HA 0.207 nan 4.420 nan 0.000 0.245 61 P C -0.604 176.686 177.300 -0.016 0.000 1.206 61 P CA 0.823 63.918 63.100 -0.008 0.000 0.781 61 P CB 0.061 31.753 31.700 -0.014 0.000 0.994 62 N N -0.520 118.166 118.700 -0.023 0.000 2.696 62 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 62 N C 0.040 175.527 175.510 -0.039 0.000 1.090 62 N CA 0.255 53.282 53.050 -0.038 0.000 0.716 62 N CB -1.435 37.031 38.487 -0.037 0.000 1.020 62 N HN 0.085 nan 8.380 nan 0.000 0.548 63 M N -0.620 118.959 119.600 -0.035 0.000 4.043 63 M HA -0.277 4.203 4.480 -0.000 0.000 0.159 63 M C -1.038 175.239 176.300 -0.038 0.000 1.531 63 M CA 1.107 56.383 55.300 -0.040 0.000 1.096 63 M CB -0.043 32.540 32.600 -0.029 0.000 1.348 63 M HN 0.272 nan 8.290 nan 0.000 0.193 64 S N 6.352 122.020 115.700 -0.053 0.000 2.545 64 S HA 0.721 5.191 4.470 -0.000 0.000 0.275 64 S C -0.224 174.455 174.600 0.132 0.000 1.299 64 S CA -0.622 57.591 58.200 0.021 0.000 1.048 64 S CB 0.672 63.735 63.200 -0.228 0.000 0.938 64 S HN 0.523 nan 8.310 nan 0.000 0.496 65 I N 1.503 122.154 120.570 0.135 0.000 2.689 65 I HA 0.461 4.631 4.170 -0.000 0.000 0.299 65 I C -0.703 175.273 176.117 -0.236 0.000 1.059 65 I CA -0.588 60.672 61.300 -0.066 0.000 1.055 65 I CB 1.906 39.861 38.000 -0.075 0.000 1.243 65 I HN 0.516 nan 8.210 nan 0.000 0.425 66 C N 5.239 124.271 119.300 -0.446 0.000 2.561 66 C HA 0.659 5.119 4.460 -0.000 0.000 0.319 66 C C -0.202 174.683 174.990 -0.175 0.000 1.198 66 C CA -0.731 58.005 59.018 -0.471 0.000 1.665 66 C CB 1.594 28.978 27.740 -0.593 0.000 2.258 66 C HN 0.655 nan 8.230 nan 0.000 0.493 67 I N 2.216 122.733 120.570 -0.090 0.000 2.465 67 I HA 0.557 4.727 4.170 -0.000 0.000 0.291 67 I C -1.472 174.691 176.117 0.077 0.000 1.014 67 I CA -0.479 60.819 61.300 -0.004 0.000 1.093 67 I CB 0.947 38.917 38.000 -0.050 0.000 1.267 67 I HN 0.693 nan 8.210 nan 0.000 0.431 68 F N 7.555 127.495 119.950 -0.016 0.000 2.402 68 F HA 0.848 5.375 4.527 -0.000 0.000 0.355 68 F C -0.035 175.762 175.800 -0.005 0.000 1.123 68 F CA -0.058 57.937 58.000 -0.009 0.000 1.021 68 F CB 1.127 40.120 39.000 -0.010 0.000 1.160 68 F HN 0.540 nan 8.300 nan 0.000 0.451 69 G N 4.350 112.753 108.800 -0.661 0.000 2.321 69 G HA2 0.327 4.287 3.960 -0.000 0.000 0.296 69 G HA3 0.327 4.287 3.960 -0.000 0.000 0.296 69 G C -2.120 172.576 174.900 -0.340 0.000 1.287 69 G CA -0.845 43.992 45.100 -0.439 0.000 0.846 69 G HN 0.447 nan 8.290 nan 0.000 0.508 70 D N -0.478 119.832 120.400 -0.149 0.000 2.621 70 D HA 0.699 5.339 4.640 -0.000 0.000 0.255 70 D C 0.940 177.236 176.300 -0.007 0.000 1.122 70 D CA 0.494 54.463 54.000 -0.051 0.000 1.096 70 D CB 1.288 42.121 40.800 0.054 0.000 1.282 70 D HN 0.781 nan 8.370 nan 0.000 0.619 71 A N -0.214 122.639 122.820 0.055 0.000 2.632 71 A HA 0.233 4.553 4.320 -0.000 0.000 0.229 71 A C 0.640 178.312 177.584 0.148 0.000 1.047 71 A CA 0.901 52.986 52.037 0.079 0.000 0.754 71 A CB -0.582 18.483 19.000 0.109 0.000 0.969 71 A HN 0.743 nan 8.150 nan 0.000 0.509 72 F N 0.028 119.938 119.950 -0.066 0.000 2.516 72 F HA -0.323 4.204 4.527 -0.000 0.000 0.753 72 F C 1.148 176.871 175.800 -0.129 0.000 0.486 72 F CA 2.408 60.355 58.000 -0.089 0.000 0.796 72 F CB -1.380 37.557 39.000 -0.104 0.000 1.634 72 F HN 0.682 nan 8.300 nan 0.000 0.279 73 D N 1.041 121.402 120.400 -0.063 0.000 2.123 73 D HA -0.101 4.539 4.640 -0.000 0.000 0.196 73 D C 1.989 178.186 176.300 -0.172 0.000 0.992 73 D CA 2.241 56.150 54.000 -0.152 0.000 0.833 73 D CB -0.304 40.410 40.800 -0.144 0.000 0.954 73 D HN 0.336 nan 8.370 nan 0.000 0.455 74 V N 0.636 120.470 119.914 -0.134 0.000 2.427 74 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 74 V C 2.189 178.211 176.094 -0.119 0.000 1.051 74 V CA 1.855 64.085 62.300 -0.116 0.000 1.048 74 V CB -0.518 31.249 31.823 -0.093 0.000 0.666 74 V HN 0.231 nan 8.190 nan 0.000 0.456 75 D N 0.183 120.499 120.400 -0.138 0.000 2.117 75 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 75 D C 2.380 178.576 176.300 -0.174 0.000 0.982 75 D CA 1.155 55.072 54.000 -0.139 0.000 0.828 75 D CB -0.075 40.640 40.800 -0.142 0.000 0.967 75 D HN 0.162 nan 8.370 nan 0.000 0.464 76 R N 0.458 120.796 120.500 -0.271 0.000 2.081 76 R HA -0.003 4.337 4.340 -0.000 0.000 0.235 76 R C 2.265 178.486 176.300 -0.131 0.000 1.131 76 R CA 1.074 57.034 56.100 -0.235 0.000 0.960 76 R CB -1.023 29.091 30.300 -0.311 0.000 0.856 76 R HN 0.231 nan 8.270 nan 0.000 0.436 77 A N 1.607 124.352 122.820 -0.125 0.000 1.902 77 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 77 A C 2.102 179.645 177.584 -0.069 0.000 1.181 77 A CA 1.593 53.577 52.037 -0.088 0.000 0.623 77 A CB -0.305 18.641 19.000 -0.090 0.000 0.818 77 A HN 0.263 nan 8.150 nan 0.000 0.443 78 K N -0.102 120.255 120.400 -0.072 0.000 2.097 78 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 78 K C 2.320 178.896 176.600 -0.040 0.000 1.050 78 K CA 1.412 57.668 56.287 -0.052 0.000 0.938 78 K CB -0.185 32.285 32.500 -0.050 0.000 0.718 78 K HN 0.414 nan 8.250 nan 0.000 0.442 79 S N 0.756 116.427 115.700 -0.049 0.000 2.368 79 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 79 S C 2.117 176.712 174.600 -0.008 0.000 1.030 79 S CA 1.102 59.283 58.200 -0.032 0.000 0.999 79 S CB -0.314 62.860 63.200 -0.043 0.000 0.844 79 S HN 0.387 nan 8.310 nan 0.000 0.459 80 C N 0.467 119.765 119.300 -0.004 0.000 2.432 80 C HA 0.251 4.711 4.460 -0.000 0.000 0.280 80 C C 2.148 177.139 174.990 0.002 0.000 1.353 80 C CA 0.408 59.435 59.018 0.015 0.000 1.766 80 C CB -1.421 26.317 27.740 -0.004 0.000 1.924 80 C HN 0.794 nan 8.230 nan 0.000 0.509 81 G N 0.015 108.809 108.800 -0.011 0.000 2.141 81 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.231 81 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.231 81 G C 0.133 175.028 174.900 -0.008 0.000 0.984 81 G CA 0.349 45.446 45.100 -0.006 0.000 0.660 81 G HN 0.950 nan 8.290 nan 0.000 0.525 82 V N -0.811 119.087 119.914 -0.027 0.000 2.953 82 V HA 0.675 4.795 4.120 -0.000 0.000 0.304 82 V C 0.672 176.725 176.094 -0.068 0.000 1.073 82 V CA -0.676 61.599 62.300 -0.042 0.000 1.064 82 V CB 1.450 33.231 31.823 -0.070 0.000 1.047 82 V HN 0.468 nan 8.190 nan 0.000 0.478 83 D N 2.025 122.349 120.400 -0.127 0.000 2.382 83 D HA 0.419 5.059 4.640 -0.000 0.000 0.245 83 D C -0.159 176.050 176.300 -0.152 0.000 1.120 83 D CA 0.033 53.934 54.000 -0.164 0.000 0.890 83 D CB 1.732 42.328 40.800 -0.339 0.000 1.201 83 D HN 1.043 nan 8.370 nan 0.000 0.433 84 A N 3.004 125.768 122.820 -0.093 0.000 2.343 84 A HA 0.495 4.815 4.320 -0.000 0.000 0.316 84 A C -0.499 177.065 177.584 -0.034 0.000 1.104 84 A CA -0.940 51.055 52.037 -0.069 0.000 0.768 84 A CB 1.546 20.506 19.000 -0.068 0.000 1.213 84 A HN 0.711 nan 8.150 nan 0.000 0.456 85 M N 3.005 122.613 119.600 0.015 0.000 2.114 85 M HA 0.407 4.887 4.480 -0.000 0.000 0.332 85 M C -0.543 175.751 176.300 -0.010 0.000 1.014 85 M CA -0.069 55.295 55.300 0.106 0.000 0.956 85 M CB 1.018 33.804 32.600 0.310 0.000 1.551 85 M HN 0.677 nan 8.290 nan 0.000 0.427 86 S N 2.580 118.252 115.700 -0.046 0.000 2.632 86 S HA 0.127 4.597 4.470 -0.000 0.000 0.267 86 S C 0.961 175.432 174.600 -0.215 0.000 1.276 86 S CA -0.754 57.342 58.200 -0.173 0.000 0.998 86 S CB 1.800 64.954 63.200 -0.077 0.000 0.953 86 S HN 0.723 nan 8.310 nan 0.000 0.547 87 V N 1.357 121.082 119.914 -0.315 0.000 2.407 87 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 87 V C 1.525 177.660 176.094 0.068 0.000 1.055 87 V CA 2.030 64.218 62.300 -0.187 0.000 1.049 87 V CB -0.551 31.197 31.823 -0.125 0.000 0.662 87 V HN 0.794 nan 8.190 nan 0.000 0.455 88 D N 0.520 120.939 120.400 0.031 0.000 2.144 88 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 88 D C 1.722 178.075 176.300 0.089 0.000 0.978 88 D CA 1.727 55.761 54.000 0.056 0.000 0.833 88 D CB -0.295 40.523 40.800 0.029 0.000 0.961 88 D HN 0.830 nan 8.370 nan 0.000 0.470 89 D N 0.882 121.351 120.400 0.114 0.000 2.269 89 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 89 D C 2.245 178.629 176.300 0.140 0.000 0.963 89 D CA 0.156 54.227 54.000 0.119 0.000 0.864 89 D CB -0.794 40.075 40.800 0.114 0.000 0.936 89 D HN 0.225 nan 8.370 nan 0.000 0.505 90 L N -0.368 120.991 121.223 0.227 0.000 1.990 90 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 90 L C 1.860 178.755 176.870 0.043 0.000 1.072 90 L CA 1.636 56.552 54.840 0.126 0.000 0.755 90 L CB -0.118 42.041 42.059 0.167 0.000 0.889 90 L HN -0.127 nan 8.230 nan 0.000 0.432 91 K N 0.036 120.471 120.400 0.060 0.000 2.097 91 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 91 K C 2.009 178.624 176.600 0.025 0.000 1.049 91 K CA 1.085 57.391 56.287 0.032 0.000 0.933 91 K CB -0.187 32.334 32.500 0.036 0.000 0.717 91 K HN 0.155 nan 8.250 nan 0.000 0.442 92 K N 0.635 121.057 120.400 0.036 0.000 2.057 92 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 92 K C 2.072 178.685 176.600 0.021 0.000 1.049 92 K CA 1.196 57.500 56.287 0.029 0.000 0.931 92 K CB -0.472 32.049 32.500 0.035 0.000 0.714 92 K HN 0.191 nan 8.250 nan 0.000 0.440 93 L N 1.316 122.552 121.223 0.021 0.000 2.093 93 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 93 L C 2.448 179.313 176.870 -0.008 0.000 1.085 93 L CA 1.035 55.880 54.840 0.008 0.000 0.755 93 L CB -0.583 41.478 42.059 0.003 0.000 0.904 93 L HN 0.376 nan 8.230 nan 0.000 0.435 94 N N 0.393 119.084 118.700 -0.016 0.000 2.149 94 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 94 N C 1.749 177.253 175.510 -0.010 0.000 1.019 94 N CA 1.064 54.101 53.050 -0.022 0.000 0.857 94 N CB 0.217 38.692 38.487 -0.021 0.000 0.997 94 N HN 0.215 nan 8.380 nan 0.000 0.426 95 K N 0.880 121.279 120.400 -0.001 0.000 2.057 95 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 95 K C 0.356 176.958 176.600 0.003 0.000 1.050 95 K CA 0.895 57.183 56.287 0.002 0.000 0.935 95 K CB -0.728 31.776 32.500 0.007 0.000 0.715 95 K HN 0.562 nan 8.250 nan 0.000 0.439 96 N N 0.699 119.402 118.700 0.006 0.000 2.546 96 N HA 0.155 4.895 4.740 -0.000 0.000 0.238 96 N C 0.033 175.547 175.510 0.007 0.000 0.984 96 N CA -0.356 52.699 53.050 0.008 0.000 0.935 96 N CB 1.349 39.843 38.487 0.013 0.000 1.122 96 N HN -0.170 nan 8.380 nan 0.000 0.510 97 K N 0.995 121.398 120.400 0.004 0.000 2.148 97 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 97 K C 1.743 178.349 176.600 0.010 0.000 1.050 97 K CA 0.565 56.854 56.287 0.003 0.000 0.942 97 K CB 0.037 32.538 32.500 0.001 0.000 0.724 97 K HN 0.404 nan 8.250 nan 0.000 0.446 98 K N 1.476 121.883 120.400 0.012 0.000 2.032 98 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 98 K C 1.868 178.483 176.600 0.024 0.000 1.048 98 K CA 1.403 57.700 56.287 0.016 0.000 0.927 98 K CB -0.162 32.347 32.500 0.015 0.000 0.712 98 K HN 0.075 nan 8.250 nan 0.000 0.441 99 L N 1.246 122.485 121.223 0.026 0.000 2.056 99 L HA -0.142 4.197 4.340 -0.000 0.000 0.207 99 L C 2.656 179.553 176.870 0.044 0.000 1.078 99 L CA 0.919 55.781 54.840 0.036 0.000 0.749 99 L CB -1.175 40.905 42.059 0.035 0.000 0.901 99 L HN 0.232 nan 8.230 nan 0.000 0.433 100 I N 0.808 121.396 120.570 0.031 0.000 2.226 100 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 100 I C 2.363 178.505 176.117 0.042 0.000 1.100 100 I CA 1.516 62.831 61.300 0.026 0.000 1.374 100 I CB -0.255 37.742 38.000 -0.006 0.000 1.057 100 I HN 0.308 nan 8.210 nan 0.000 0.413 101 K N 0.383 120.804 120.400 0.035 0.000 2.057 101 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 101 K C 2.014 178.653 176.600 0.065 0.000 1.049 101 K CA 1.516 57.828 56.287 0.041 0.000 0.931 101 K CB -0.100 32.417 32.500 0.029 0.000 0.714 101 K HN 0.133 nan 8.250 nan 0.000 0.440 102 K N 0.950 121.390 120.400 0.066 0.000 2.057 102 K HA -0.118 4.201 4.320 -0.000 0.000 0.207 102 K C 1.904 178.580 176.600 0.127 0.000 1.049 102 K CA 0.779 57.112 56.287 0.077 0.000 0.931 102 K CB -0.365 32.174 32.500 0.064 0.000 0.714 102 K HN 0.006 nan 8.250 nan 0.000 0.440 103 L N 0.362 121.678 121.223 0.157 0.000 2.046 103 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 103 L C 2.183 179.273 176.870 0.367 0.000 1.077 103 L CA 1.739 56.730 54.840 0.251 0.000 0.747 103 L CB -0.930 41.255 42.059 0.211 0.000 0.896 103 L HN 0.194 nan 8.230 nan 0.000 0.432 104 S N -0.391 115.484 115.700 0.292 0.000 2.383 104 S HA -0.225 4.245 4.470 -0.000 0.000 0.227 104 S C 2.020 176.783 174.600 0.271 0.000 1.026 104 S CA 1.488 59.902 58.200 0.357 0.000 0.981 104 S CB -0.288 63.005 63.200 0.155 0.000 0.818 104 S HN 0.722 nan 8.310 nan 0.000 0.472 105 K N 0.909 121.404 120.400 0.158 0.000 2.097 105 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 105 K C 2.232 178.853 176.600 0.036 0.000 1.050 105 K CA 1.357 57.694 56.287 0.084 0.000 0.938 105 K CB -0.321 32.206 32.500 0.045 0.000 0.718 105 K HN 0.264 nan 8.250 nan 0.000 0.442 106 K N -0.077 120.347 120.400 0.039 0.000 2.148 106 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 106 K C -0.365 175.950 176.600 -0.476 0.000 1.050 106 K CA 0.866 57.038 56.287 -0.191 0.000 0.942 106 K CB 0.097 32.498 32.500 -0.166 0.000 0.724 106 K HN 0.132 nan 8.250 nan 0.000 0.446 107 Y N -0.246 120.002 120.300 -0.087 0.000 2.468 107 Y HA 0.199 4.749 4.550 -0.000 0.000 0.342 107 Y C 0.826 176.609 175.900 -0.195 0.000 1.021 107 Y CA -1.123 56.843 58.100 -0.224 0.000 1.079 107 Y CB 1.447 39.614 38.460 -0.487 0.000 1.226 107 Y HN -0.106 nan 8.280 nan 0.000 0.460 108 N N 1.270 119.940 118.700 -0.049 0.000 2.207 108 N HA 0.062 4.802 4.740 -0.000 0.000 0.182 108 N C -0.275 175.231 175.510 -0.006 0.000 1.020 108 N CA 0.903 53.944 53.050 -0.015 0.000 0.858 108 N CB 0.261 38.734 38.487 -0.022 0.000 0.991 108 N HN 0.733 nan 8.380 nan 0.000 0.427 109 A N -0.638 122.114 122.820 -0.114 0.000 2.469 109 A HA 0.684 5.004 4.320 -0.000 0.000 0.299 109 A C -1.587 175.814 177.584 -0.306 0.000 1.098 109 A CA -0.549 51.450 52.037 -0.064 0.000 0.737 109 A CB 0.962 19.951 19.000 -0.017 0.000 1.312 109 A HN 0.063 nan 8.150 nan 0.000 0.414 110 F N 0.140 120.072 119.950 -0.030 0.000 2.551 110 F HA 0.680 5.207 4.527 -0.000 0.000 0.316 110 F C -0.123 175.627 175.800 -0.084 0.000 1.089 110 F CA -0.411 57.545 58.000 -0.074 0.000 0.915 110 F CB 2.100 41.020 39.000 -0.132 0.000 1.186 110 F HN 0.358 nan 8.300 nan 0.000 0.456 111 I N 2.266 122.894 120.570 0.096 0.000 2.569 111 I HA 0.814 4.984 4.170 -0.000 0.000 0.296 111 I C -0.651 175.514 176.117 0.080 0.000 1.028 111 I CA -0.808 60.524 61.300 0.053 0.000 1.082 111 I CB 2.008 40.022 38.000 0.023 0.000 1.264 111 I HN 0.701 nan 8.210 nan 0.000 0.429 112 A N 3.426 126.286 122.820 0.066 0.000 2.498 112 A HA 0.717 5.037 4.320 -0.000 0.000 0.298 112 A C -0.658 177.005 177.584 0.132 0.000 1.075 112 A CA -0.553 51.571 52.037 0.145 0.000 0.714 112 A CB 1.543 20.617 19.000 0.125 0.000 1.299 112 A HN 0.575 nan 8.150 nan 0.000 0.407 113 S N 0.750 116.545 115.700 0.158 0.000 2.549 113 S HA 0.066 4.536 4.470 -0.000 0.000 0.286 113 S C 1.054 175.752 174.600 0.163 0.000 1.314 113 S CA -0.019 58.262 58.200 0.134 0.000 1.062 113 S CB 0.634 63.916 63.200 0.137 0.000 0.865 113 S HN 0.744 nan 8.310 nan 0.000 0.498 114 E N 1.786 122.070 120.200 0.140 0.000 2.110 114 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 114 E C 1.824 178.504 176.600 0.133 0.000 0.988 114 E CA 0.933 57.411 56.400 0.131 0.000 0.804 114 E CB -0.115 29.651 29.700 0.109 0.000 0.745 114 E HN 0.484 nan 8.360 nan 0.000 0.458 115 V N 1.595 121.588 119.914 0.130 0.000 2.490 115 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 115 V C 2.181 178.353 176.094 0.129 0.000 1.061 115 V CA 1.337 63.701 62.300 0.107 0.000 1.064 115 V CB -0.436 31.436 31.823 0.083 0.000 0.670 115 V HN 0.301 nan 8.190 nan 0.000 0.461 116 L N 0.156 121.488 121.223 0.182 0.000 2.362 116 L HA -0.120 4.220 4.340 -0.000 0.000 0.219 116 L C 2.436 179.424 176.870 0.197 0.000 1.134 116 L CA 0.973 55.966 54.840 0.255 0.000 0.807 116 L CB -0.746 41.604 42.059 0.486 0.000 0.927 116 L HN 0.454 nan 8.230 nan 0.000 0.447 117 I N -1.455 119.216 120.570 0.168 0.000 2.264 117 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 117 I C 2.233 178.435 176.117 0.142 0.000 1.111 117 I CA 1.558 62.967 61.300 0.181 0.000 1.382 117 I CB -0.672 37.463 38.000 0.226 0.000 1.060 117 I HN 0.054 nan 8.210 nan 0.000 0.418 118 K N 0.698 121.158 120.400 0.100 0.000 2.026 118 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 118 K C 2.238 178.868 176.600 0.051 0.000 1.048 118 K CA 2.011 58.336 56.287 0.063 0.000 0.929 118 K CB -0.416 32.113 32.500 0.049 0.000 0.713 118 K HN 0.542 nan 8.250 nan 0.000 0.439 119 Q N 0.486 120.321 119.800 0.059 0.000 2.084 119 Q HA -0.134 4.205 4.340 -0.000 0.000 0.202 119 Q C 2.325 178.312 176.000 -0.021 0.000 0.978 119 Q CA 1.512 57.337 55.803 0.036 0.000 0.844 119 Q CB -0.285 28.502 28.738 0.082 0.000 0.898 119 Q HN 0.234 nan 8.270 nan 0.000 0.426 120 V N 1.413 121.286 119.914 -0.068 0.000 2.261 120 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 120 V C -0.973 175.099 176.094 -0.036 0.000 1.047 120 V CA 1.657 63.844 62.300 -0.188 0.000 1.015 120 V CB -1.018 30.576 31.823 -0.382 0.000 0.642 120 V HN 0.197 nan 8.190 nan 0.000 0.446 121 P HA -0.118 nan 4.420 nan 0.000 0.218 121 P C 1.603 178.904 177.300 0.001 0.000 1.148 121 P CA 1.378 64.522 63.100 0.074 0.000 0.822 121 P CB -0.288 31.433 31.700 0.035 0.000 0.784 122 R N -0.718 119.779 120.500 -0.006 0.000 2.070 122 R HA -0.038 4.302 4.340 -0.000 0.000 0.233 122 R C 2.231 178.517 176.300 -0.023 0.000 1.137 122 R CA 1.147 57.239 56.100 -0.014 0.000 0.945 122 R CB -1.588 28.709 30.300 -0.006 0.000 0.845 122 R HN 0.244 nan 8.270 nan 0.000 0.430 123 L N 0.212 121.414 121.223 -0.035 0.000 2.049 123 L HA -0.039 4.301 4.340 -0.000 0.000 0.203 123 L C 2.348 179.181 176.870 -0.061 0.000 1.074 123 L CA 1.201 56.015 54.840 -0.044 0.000 0.749 123 L CB -1.145 40.884 42.059 -0.050 0.000 0.907 123 L HN 0.090 nan 8.230 nan 0.000 0.439 124 L N -0.181 120.985 121.223 -0.095 0.000 2.270 124 L HA 0.110 4.450 4.340 -0.000 0.000 0.210 124 L C 2.622 179.445 176.870 -0.079 0.000 1.104 124 L CA 1.237 56.004 54.840 -0.121 0.000 0.804 124 L CB -1.464 40.459 42.059 -0.226 0.000 0.937 124 L HN 0.192 nan 8.230 nan 0.000 0.450 125 G N 0.703 109.485 108.800 -0.031 0.000 2.469 125 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 125 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 125 G C -0.587 174.301 174.900 -0.020 0.000 1.136 125 G CA 0.719 45.822 45.100 0.005 0.000 0.759 125 G HN 0.314 nan 8.290 nan 0.000 0.562 126 P HA -0.078 nan 4.420 nan 0.000 0.217 126 P C 2.026 179.311 177.300 -0.025 0.000 1.150 126 P CA 1.045 64.130 63.100 -0.026 0.000 0.832 126 P CB 0.076 31.762 31.700 -0.024 0.000 0.787 127 Q N -1.088 118.690 119.800 -0.036 0.000 2.062 127 Q HA -0.013 4.327 4.340 -0.000 0.000 0.196 127 Q C 2.174 178.150 176.000 -0.042 0.000 0.967 127 Q CA 1.170 56.953 55.803 -0.035 0.000 0.832 127 Q CB -1.083 27.629 28.738 -0.044 0.000 0.899 127 Q HN 0.258 nan 8.270 nan 0.000 0.442 128 L N 0.555 121.733 121.223 -0.075 0.000 2.056 128 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 128 L C 2.534 179.401 176.870 -0.005 0.000 1.078 128 L CA 1.442 56.225 54.840 -0.095 0.000 0.749 128 L CB -0.982 40.953 42.059 -0.207 0.000 0.901 128 L HN 0.120 nan 8.230 nan 0.000 0.433 129 S N 0.095 115.806 115.700 0.019 0.000 2.368 129 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 129 S C 2.070 176.677 174.600 0.011 0.000 1.030 129 S CA 1.699 59.913 58.200 0.023 0.000 0.999 129 S CB -0.139 63.049 63.200 -0.020 0.000 0.844 129 S HN 0.580 nan 8.310 nan 0.000 0.459 130 K N 0.956 121.358 120.400 0.003 0.000 2.057 130 K HA 0.070 4.390 4.320 -0.000 0.000 0.207 130 K C 2.166 178.777 176.600 0.018 0.000 1.049 130 K CA 1.401 57.692 56.287 0.006 0.000 0.931 130 K CB -0.671 31.831 32.500 0.003 0.000 0.714 130 K HN 0.316 nan 8.250 nan 0.000 0.440 131 A N 0.996 123.831 122.820 0.025 0.000 1.969 131 A HA 0.115 4.435 4.320 -0.000 0.000 0.218 131 A C 1.998 179.616 177.584 0.056 0.000 1.169 131 A CA 1.410 53.473 52.037 0.042 0.000 0.635 131 A CB -0.887 18.145 19.000 0.054 0.000 0.810 131 A HN 0.718 nan 8.150 nan 0.000 0.445 132 G N -1.784 107.051 108.800 0.058 0.000 2.157 132 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.239 132 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.239 132 G C 0.729 175.696 174.900 0.111 0.000 0.982 132 G CA 0.815 45.958 45.100 0.072 0.000 0.650 132 G HN 0.411 nan 8.290 nan 0.000 0.527 133 K N -0.433 120.032 120.400 0.108 0.000 2.486 133 K HA 0.301 4.621 4.320 -0.000 0.000 0.194 133 K C 0.888 177.508 176.600 0.034 0.000 1.033 133 K CA -0.351 56.011 56.287 0.126 0.000 1.004 133 K CB -0.213 32.326 32.500 0.065 0.000 0.798 133 K HN 0.470 nan 8.250 nan 0.000 0.495 134 F N 1.948 121.862 119.950 -0.061 0.000 2.635 134 F HA 0.012 4.539 4.527 -0.000 0.000 0.379 134 F C -1.852 173.942 175.800 -0.009 0.000 1.094 134 F CA -2.138 55.809 58.000 -0.088 0.000 1.300 134 F CB 0.213 39.177 39.000 -0.059 0.000 1.035 134 F HN 0.006 nan 8.300 nan 0.000 0.581 135 P HA 0.155 nan 4.420 nan 0.000 0.272 135 P C -1.060 176.031 177.300 -0.349 0.000 1.230 135 P CA -0.328 62.419 63.100 -0.589 0.000 0.788 135 P CB 0.592 31.942 31.700 -0.584 0.000 0.949 136 T N -0.987 113.528 114.554 -0.065 0.000 2.767 136 T HA 0.511 4.861 4.350 -0.000 0.000 0.284 136 T C -2.564 172.162 174.700 0.042 0.000 0.973 136 T CA -2.345 59.781 62.100 0.044 0.000 0.996 136 T CB 0.761 69.668 68.868 0.065 0.000 0.927 136 T HN 0.144 nan 8.240 nan 0.000 0.456 137 P HA 0.443 nan 4.420 nan 0.000 0.278 137 P C -0.549 176.801 177.300 0.083 0.000 1.238 137 P CA -0.524 62.631 63.100 0.093 0.000 0.794 137 P CB 1.301 33.077 31.700 0.126 0.000 0.955 138 V N -0.889 119.074 119.914 0.082 0.000 3.049 138 V HA 0.639 4.759 4.120 -0.000 0.000 0.309 138 V C 0.050 176.196 176.094 0.088 0.000 1.148 138 V CA -1.134 61.213 62.300 0.077 0.000 0.990 138 V CB 1.375 33.238 31.823 0.066 0.000 1.039 138 V HN 0.645 nan 8.190 nan 0.000 0.430 139 S N 0.661 116.414 115.700 0.087 0.000 2.573 139 S HA 0.138 4.608 4.470 -0.000 0.000 0.277 139 S C 0.943 175.614 174.600 0.119 0.000 1.346 139 S CA 0.905 59.164 58.200 0.099 0.000 1.034 139 S CB 0.221 63.469 63.200 0.080 0.000 0.879 139 S HN 1.255 nan 8.310 nan 0.000 0.528 140 H N 2.023 121.117 119.070 0.041 0.000 2.387 140 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 140 H C 1.254 176.605 175.328 0.038 0.000 1.090 140 H CA 2.050 58.124 56.048 0.043 0.000 1.332 140 H CB -0.058 29.702 29.762 -0.002 0.000 1.386 140 H HN 0.776 nan 8.280 nan 0.000 0.516 141 N N 0.597 119.323 118.700 0.043 0.000 2.546 141 N HA 0.029 4.769 4.740 -0.000 0.000 0.286 141 N C -0.881 174.657 175.510 0.047 0.000 1.259 141 N CA -0.168 52.764 53.050 -0.197 0.000 0.939 141 N CB 0.120 38.440 38.487 -0.278 0.000 1.243 141 N HN 0.274 nan 8.380 nan 0.000 0.511 142 D N 0.699 121.212 120.400 0.188 0.000 2.387 142 D HA 0.123 4.763 4.640 -0.000 0.000 0.251 142 D C -0.696 175.761 176.300 0.260 0.000 1.141 142 D CA -0.316 53.790 54.000 0.177 0.000 0.987 142 D CB 1.165 42.036 40.800 0.118 0.000 1.116 142 D HN 0.306 nan 8.370 nan 0.000 0.491 143 D N 2.160 122.662 120.400 0.170 0.000 2.373 143 D HA 0.091 4.731 4.640 -0.000 0.000 0.227 143 D C 0.709 177.069 176.300 0.100 0.000 1.091 143 D CA -0.446 53.637 54.000 0.139 0.000 0.840 143 D CB 1.169 42.045 40.800 0.125 0.000 1.060 143 D HN 0.178 nan 8.370 nan 0.000 0.502 144 L N 2.220 123.480 121.223 0.062 0.000 2.217 144 L HA -0.057 4.283 4.340 -0.000 0.000 0.211 144 L C 2.032 178.927 176.870 0.042 0.000 1.107 144 L CA 0.772 55.632 54.840 0.033 0.000 0.783 144 L CB -1.155 40.895 42.059 -0.016 0.000 0.919 144 L HN 0.504 nan 8.230 nan 0.000 0.442 145 Y N 0.815 121.102 120.300 -0.022 0.000 2.128 145 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 145 Y C 2.394 178.292 175.900 -0.003 0.000 1.154 145 Y CA 1.785 59.874 58.100 -0.018 0.000 1.149 145 Y CB -0.573 37.876 38.460 -0.018 0.000 0.976 145 Y HN 0.152 nan 8.280 nan 0.000 0.505 146 G N 0.135 109.010 108.800 0.125 0.000 2.418 146 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 146 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 146 G C 1.736 176.612 174.900 -0.040 0.000 1.158 146 G CA 0.885 46.019 45.100 0.056 0.000 0.771 146 G HN 0.206 nan 8.290 nan 0.000 0.545 147 K N 0.358 120.743 120.400 -0.025 0.000 2.057 147 K HA 0.015 4.335 4.320 -0.000 0.000 0.206 147 K C 2.654 179.206 176.600 -0.079 0.000 1.050 147 K CA 0.704 56.974 56.287 -0.029 0.000 0.935 147 K CB -0.915 31.583 32.500 -0.003 0.000 0.715 147 K HN 0.280 nan 8.250 nan 0.000 0.439 148 V N 1.506 121.336 119.914 -0.140 0.000 2.343 148 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 148 V C 2.256 178.222 176.094 -0.212 0.000 1.051 148 V CA 2.109 64.304 62.300 -0.175 0.000 1.036 148 V CB -0.825 30.862 31.823 -0.228 0.000 0.654 148 V HN 0.353 nan 8.190 nan 0.000 0.451 149 T N -0.520 113.845 114.554 -0.315 0.000 2.708 149 T HA -0.228 4.122 4.350 -0.000 0.000 0.266 149 T C 1.836 176.465 174.700 -0.118 0.000 1.037 149 T CA 1.796 63.740 62.100 -0.260 0.000 1.146 149 T CB -0.392 68.317 68.868 -0.266 0.000 0.865 149 T HN 0.503 nan 8.240 nan 0.000 0.435 150 D N 1.196 121.550 120.400 -0.078 0.000 2.097 150 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 150 D C 2.343 178.629 176.300 -0.024 0.000 0.984 150 D CA 1.436 55.419 54.000 -0.028 0.000 0.826 150 D CB -0.305 40.494 40.800 -0.001 0.000 0.973 150 D HN 0.359 nan 8.370 nan 0.000 0.460 151 V N -0.401 119.492 119.914 -0.034 0.000 2.594 151 V HA -0.104 4.016 4.120 -0.000 0.000 0.253 151 V C 2.541 178.617 176.094 -0.030 0.000 1.069 151 V CA 1.543 63.828 62.300 -0.024 0.000 1.082 151 V CB -0.861 30.945 31.823 -0.028 0.000 0.680 151 V HN 0.060 nan 8.190 nan 0.000 0.469 152 R N 0.872 121.344 120.500 -0.047 0.000 2.159 152 R HA -0.065 4.275 4.340 -0.000 0.000 0.237 152 R C 1.219 177.503 176.300 -0.026 0.000 1.131 152 R CA 1.474 57.549 56.100 -0.043 0.000 0.982 152 R CB -0.213 30.053 30.300 -0.057 0.000 0.868 152 R HN 0.587 nan 8.270 nan 0.000 0.453 153 S N 0.881 116.554 115.700 -0.045 0.000 3.266 153 S HA 0.075 4.545 4.470 -0.000 0.000 0.209 153 S C -0.516 174.080 174.600 -0.006 0.000 1.409 153 S CA -0.336 57.851 58.200 -0.023 0.000 1.179 153 S CB 0.876 64.069 63.200 -0.012 0.000 1.218 153 S HN 0.341 nan 8.310 nan 0.000 0.514 154 T N -0.427 114.122 114.554 -0.008 0.000 2.856 154 T HA 0.747 5.097 4.350 -0.000 0.000 0.283 154 T C -0.425 174.275 174.700 0.001 0.000 1.008 154 T CA -0.790 61.311 62.100 0.002 0.000 0.997 154 T CB 1.233 70.106 68.868 0.009 0.000 0.992 154 T HN 0.015 nan 8.240 nan 0.000 0.454 155 I N 1.640 122.212 120.570 0.003 0.000 2.785 155 I HA 0.529 4.699 4.170 -0.000 0.000 0.302 155 I C -0.337 175.798 176.117 0.030 0.000 1.069 155 I CA -1.189 60.118 61.300 0.011 0.000 1.045 155 I CB 2.396 40.403 38.000 0.010 0.000 1.236 155 I HN 0.614 nan 8.210 nan 0.000 0.429 156 K N 3.793 124.223 120.400 0.051 0.000 2.206 156 K HA 0.418 4.738 4.320 -0.000 0.000 0.264 156 K C -1.082 175.606 176.600 0.147 0.000 0.967 156 K CA -0.574 55.774 56.287 0.102 0.000 0.844 156 K CB 2.017 34.567 32.500 0.083 0.000 1.099 156 K HN 0.390 nan 8.250 nan 0.000 0.441 157 F N 2.735 122.754 119.950 0.116 0.000 2.361 157 F HA 0.237 4.764 4.527 -0.000 0.000 0.364 157 F C -0.179 175.778 175.800 0.261 0.000 1.120 157 F CA -0.402 57.694 58.000 0.160 0.000 1.102 157 F CB 0.997 40.077 39.000 0.134 0.000 1.183 157 F HN 0.402 nan 8.300 nan 0.000 0.476 158 Q N 6.541 126.354 119.800 0.022 0.000 2.337 158 Q HA 0.254 4.594 4.340 -0.000 0.000 0.264 158 Q C -0.283 175.723 176.000 0.010 0.000 1.007 158 Q CA -0.541 55.347 55.803 0.143 0.000 0.727 158 Q CB 1.736 30.518 28.738 0.073 0.000 1.256 158 Q HN 0.929 nan 8.270 nan 0.000 0.467 159 L N 4.115 125.458 121.223 0.199 0.000 2.072 159 L HA 0.088 4.428 4.340 -0.000 0.000 0.205 159 L C 0.133 177.077 176.870 0.123 0.000 1.079 159 L CA 1.857 56.798 54.840 0.169 0.000 0.752 159 L CB -0.212 42.061 42.059 0.357 0.000 0.906 159 L HN 0.807 nan 8.230 nan 0.000 0.436 160 K N -1.323 119.156 120.400 0.131 0.000 1.462 160 K HA -0.246 4.074 4.320 -0.000 0.000 0.669 160 K C 1.012 177.694 176.600 0.137 0.000 1.902 160 K CA 1.221 57.570 56.287 0.102 0.000 1.050 160 K CB -0.848 31.691 32.500 0.065 0.000 1.861 160 K HN 0.197 nan 8.250 nan 0.000 0.563 161 K N 1.062 121.530 120.400 0.113 0.000 2.288 161 K HA -0.002 4.317 4.320 -0.000 0.000 0.201 161 K C 0.788 177.480 176.600 0.153 0.000 1.048 161 K CA 1.335 57.698 56.287 0.127 0.000 0.956 161 K CB -0.198 32.349 32.500 0.078 0.000 0.746 161 K HN 0.293 nan 8.250 nan 0.000 0.461 162 V N 2.560 122.552 119.914 0.131 0.000 2.963 162 V HA -0.021 4.099 4.120 -0.000 0.000 0.306 162 V C 2.071 178.306 176.094 0.235 0.000 1.077 162 V CA -0.227 62.150 62.300 0.129 0.000 1.124 162 V CB 0.698 32.568 31.823 0.078 0.000 0.987 162 V HN 0.128 nan 8.190 nan 0.000 0.487 163 L N 2.319 123.687 121.223 0.240 0.000 2.291 163 L HA -0.027 4.313 4.340 -0.000 0.000 0.214 163 L C 1.169 178.200 176.870 0.269 0.000 1.120 163 L CA 0.634 55.712 54.840 0.395 0.000 0.799 163 L CB -0.350 41.853 42.059 0.240 0.000 0.925 163 L HN 0.915 nan 8.230 nan 0.000 0.446 164 C N -0.879 118.503 119.300 0.136 0.000 2.564 164 C HA 0.870 5.330 4.460 -0.000 0.000 0.381 164 C C -0.261 174.723 174.990 -0.011 0.000 1.297 164 C CA -1.314 57.740 59.018 0.061 0.000 1.846 164 C CB 1.099 28.853 27.740 0.023 0.000 2.198 164 C HN 0.191 nan 8.230 nan 0.000 0.507 165 L N -1.332 119.836 121.223 -0.092 0.000 2.466 165 L HA 0.939 5.279 4.340 -0.000 0.000 0.258 165 L C -0.616 176.113 176.870 -0.234 0.000 0.973 165 L CA -0.732 53.915 54.840 -0.322 0.000 0.826 165 L CB 1.304 43.009 42.059 -0.589 0.000 1.372 165 L HN 1.279 nan 8.230 nan 0.000 0.409 166 A N 2.100 124.761 122.820 -0.266 0.000 2.374 166 A HA 0.958 5.278 4.320 -0.000 0.000 0.305 166 A C -1.118 176.368 177.584 -0.164 0.000 1.053 166 A CA -0.629 51.317 52.037 -0.152 0.000 0.726 166 A CB 1.830 20.771 19.000 -0.098 0.000 1.229 166 A HN 0.783 nan 8.150 nan 0.000 0.431 167 V N 0.658 120.519 119.914 -0.089 0.000 3.007 167 V HA 0.783 4.903 4.120 -0.000 0.000 0.311 167 V C 0.306 176.387 176.094 -0.022 0.000 1.120 167 V CA -0.498 61.770 62.300 -0.053 0.000 0.980 167 V CB 2.063 33.888 31.823 0.003 0.000 1.033 167 V HN 1.372 nan 8.190 nan 0.000 0.429 168 A N 1.757 124.569 122.820 -0.014 0.000 2.269 168 A HA 0.600 4.920 4.320 -0.000 0.000 0.302 168 A C 0.688 178.274 177.584 0.003 0.000 1.266 168 A CA 0.094 52.127 52.037 -0.007 0.000 0.894 168 A CB 0.944 19.939 19.000 -0.008 0.000 1.147 168 A HN 1.497 nan 8.150 nan 0.000 0.537 169 V N 1.121 121.038 119.914 0.005 0.000 3.174 169 V HA 0.590 4.710 4.120 -0.000 0.000 0.254 169 V C 0.884 176.984 176.094 0.009 0.000 1.120 169 V CA 0.994 63.301 62.300 0.012 0.000 1.114 169 V CB -0.972 30.858 31.823 0.013 0.000 0.756 169 V HN 1.579 nan 8.190 nan 0.000 0.467 170 G N -0.091 108.712 108.800 0.005 0.000 2.360 170 G HA2 0.311 4.271 3.960 -0.000 0.000 0.276 170 G HA3 0.311 4.271 3.960 -0.000 0.000 0.276 170 G C -1.928 172.975 174.900 0.006 0.000 1.256 170 G CA -0.039 45.064 45.100 0.006 0.000 0.890 170 G HN 0.393 nan 8.290 nan 0.000 0.486 171 N N -1.735 116.968 118.700 0.005 0.000 2.577 171 N HA 0.508 5.248 4.740 -0.000 0.000 0.285 171 N C 1.025 176.533 175.510 -0.004 0.000 1.309 171 N CA 0.054 53.108 53.050 0.006 0.000 0.798 171 N CB 2.034 40.526 38.487 0.008 0.000 1.463 171 N HN 0.756 nan 8.380 nan 0.000 0.518 172 V N 0.890 120.797 119.914 -0.011 0.000 2.626 172 V HA -0.071 4.049 4.120 -0.000 0.000 0.252 172 V C 1.927 178.008 176.094 -0.021 0.000 1.067 172 V CA 2.272 64.557 62.300 -0.025 0.000 1.081 172 V CB -0.486 31.308 31.823 -0.047 0.000 0.686 172 V HN 0.785 nan 8.190 nan 0.000 0.468 173 E N -0.295 119.898 120.200 -0.013 0.000 2.106 173 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 173 E C 1.085 177.681 176.600 -0.007 0.000 0.984 173 E CA 0.638 57.033 56.400 -0.009 0.000 0.806 173 E CB -0.037 29.662 29.700 -0.002 0.000 0.750 173 E HN 0.638 nan 8.360 nan 0.000 0.458 174 M N 1.353 120.951 119.600 -0.004 0.000 2.202 174 M HA 0.111 4.591 4.480 -0.000 0.000 0.316 174 M C 0.316 176.613 176.300 -0.005 0.000 1.138 174 M CA -0.328 54.971 55.300 -0.001 0.000 1.151 174 M CB 0.723 33.325 32.600 0.002 0.000 1.422 174 M HN -0.143 nan 8.290 nan 0.000 0.471 175 E N 1.412 121.611 120.200 -0.002 0.000 2.349 175 E HA 0.006 4.356 4.350 -0.000 0.000 0.262 175 E C 0.762 177.360 176.600 -0.003 0.000 1.088 175 E CA 0.010 56.408 56.400 -0.004 0.000 0.899 175 E CB 0.479 30.178 29.700 -0.002 0.000 1.044 175 E HN 0.681 nan 8.360 nan 0.000 0.420 176 E N 0.962 121.159 120.200 -0.005 0.000 2.153 176 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 176 E C 0.375 176.977 176.600 0.003 0.000 0.988 176 E CA 1.130 57.528 56.400 -0.003 0.000 0.811 176 E CB 0.037 29.734 29.700 -0.005 0.000 0.746 176 E HN 0.279 nan 8.360 nan 0.000 0.466 177 D N 1.454 121.856 120.400 0.003 0.000 2.117 177 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 177 D C 2.324 178.630 176.300 0.010 0.000 0.987 177 D CA 1.964 55.968 54.000 0.006 0.000 0.829 177 D CB -0.267 40.536 40.800 0.004 0.000 0.961 177 D HN 0.334 nan 8.370 nan 0.000 0.460 178 V N -0.598 119.321 119.914 0.009 0.000 2.427 178 V HA -0.121 3.999 4.120 -0.000 0.000 0.248 178 V C 2.224 178.327 176.094 0.015 0.000 1.051 178 V CA 0.979 63.286 62.300 0.013 0.000 1.048 178 V CB -0.733 31.097 31.823 0.012 0.000 0.666 178 V HN 0.128 nan 8.190 nan 0.000 0.456 179 L N 0.482 121.712 121.223 0.011 0.000 2.046 179 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 179 L C 2.577 179.459 176.870 0.020 0.000 1.077 179 L CA 2.286 57.133 54.840 0.011 0.000 0.747 179 L CB -0.672 41.387 42.059 0.001 0.000 0.896 179 L HN 0.348 nan 8.230 nan 0.000 0.432 180 V N 0.497 120.424 119.914 0.022 0.000 2.407 180 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 180 V C 2.429 178.542 176.094 0.031 0.000 1.055 180 V CA 1.732 64.050 62.300 0.030 0.000 1.049 180 V CB -0.847 30.991 31.823 0.026 0.000 0.662 180 V HN 0.492 nan 8.190 nan 0.000 0.455 181 N N 0.294 119.010 118.700 0.027 0.000 2.188 181 N HA -0.182 4.558 4.740 -0.000 0.000 0.184 181 N C 1.947 177.482 175.510 0.042 0.000 1.018 181 N CA 1.635 54.703 53.050 0.030 0.000 0.858 181 N CB -0.149 38.354 38.487 0.026 0.000 0.989 181 N HN 0.595 nan 8.380 nan 0.000 0.426 182 Q N -0.167 119.658 119.800 0.041 0.000 2.079 182 Q HA 0.011 4.351 4.340 -0.000 0.000 0.200 182 Q C 2.172 178.209 176.000 0.062 0.000 0.974 182 Q CA 1.160 56.993 55.803 0.050 0.000 0.840 182 Q CB -0.007 28.753 28.738 0.037 0.000 0.898 182 Q HN 0.442 nan 8.270 nan 0.000 0.430 183 I N 0.560 121.164 120.570 0.055 0.000 2.286 183 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 183 I C 2.035 178.198 176.117 0.076 0.000 1.115 183 I CA 1.033 62.373 61.300 0.066 0.000 1.392 183 I CB -0.252 37.787 38.000 0.066 0.000 1.065 183 I HN 0.224 nan 8.210 nan 0.000 0.418 184 L N -0.459 120.802 121.223 0.064 0.000 2.083 184 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 184 L C 2.690 179.613 176.870 0.090 0.000 1.083 184 L CA 1.024 55.899 54.840 0.058 0.000 0.752 184 L CB -0.484 41.596 42.059 0.035 0.000 0.899 184 L HN 0.289 nan 8.230 nan 0.000 0.433 185 M N -0.777 118.893 119.600 0.117 0.000 2.159 185 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 185 M C 2.605 179.099 176.300 0.323 0.000 1.063 185 M CA 1.528 56.948 55.300 0.200 0.000 1.110 185 M CB -1.139 31.584 32.600 0.205 0.000 1.374 185 M HN 0.225 nan 8.290 nan 0.000 0.411 186 S N 0.244 116.066 115.700 0.204 0.000 2.356 186 S HA -0.088 4.382 4.470 -0.000 0.000 0.223 186 S C 1.960 176.672 174.600 0.187 0.000 1.032 186 S CA 1.298 59.602 58.200 0.174 0.000 1.005 186 S CB -0.147 63.127 63.200 0.122 0.000 0.867 186 S HN 0.267 nan 8.310 nan 0.000 0.449 187 V N 2.648 122.648 119.914 0.142 0.000 2.490 187 V HA -0.138 3.982 4.120 -0.000 0.000 0.250 187 V C 2.462 178.633 176.094 0.129 0.000 1.061 187 V CA 2.027 64.401 62.300 0.123 0.000 1.064 187 V CB -1.185 30.692 31.823 0.089 0.000 0.670 187 V HN 0.570 nan 8.190 nan 0.000 0.461 188 N N 0.336 119.094 118.700 0.096 0.000 2.166 188 N HA -0.170 4.569 4.740 -0.000 0.000 0.186 188 N C 1.534 176.953 175.510 -0.152 0.000 1.019 188 N CA 1.647 54.672 53.050 -0.043 0.000 0.856 188 N CB -0.325 38.072 38.487 -0.149 0.000 0.993 188 N HN 0.429 nan 8.380 nan 0.000 0.426 189 F N -0.502 119.385 119.950 -0.105 0.000 2.102 189 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 189 F C 2.052 177.702 175.800 -0.250 0.000 1.105 189 F CA 0.983 58.863 58.000 -0.201 0.000 1.239 189 F CB -0.804 37.947 39.000 -0.414 0.000 0.991 189 F HN 0.037 nan 8.300 nan 0.000 0.474 190 F N 0.403 120.232 119.950 -0.202 0.000 2.134 190 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 190 F C 2.225 177.978 175.800 -0.078 0.000 1.097 190 F CA 1.167 59.041 58.000 -0.209 0.000 1.264 190 F CB -0.561 38.336 39.000 -0.171 0.000 1.001 190 F HN -0.241 nan 8.300 nan 0.000 0.479 191 V N -0.908 119.046 119.914 0.067 0.000 2.332 191 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 191 V C 2.601 178.632 176.094 -0.106 0.000 1.055 191 V CA 2.069 64.397 62.300 0.046 0.000 1.038 191 V CB -1.137 30.745 31.823 0.098 0.000 0.651 191 V HN 0.479 nan 8.190 nan 0.000 0.450 192 S N -0.594 115.021 115.700 -0.142 0.000 2.387 192 S HA -0.099 4.371 4.470 -0.000 0.000 0.226 192 S C 1.863 176.367 174.600 -0.160 0.000 1.026 192 S CA 1.220 59.336 58.200 -0.140 0.000 0.972 192 S CB -0.206 62.902 63.200 -0.153 0.000 0.814 192 S HN 0.386 nan 8.310 nan 0.000 0.477 193 L N 0.712 121.797 121.223 -0.230 0.000 2.017 193 L HA 0.207 4.547 4.340 -0.000 0.000 0.208 193 L C 0.884 177.595 176.870 -0.264 0.000 1.073 193 L CA 1.081 55.795 54.840 -0.210 0.000 0.745 193 L CB -0.563 41.390 42.059 -0.175 0.000 0.894 193 L HN 0.358 nan 8.230 nan 0.000 0.432 194 L N -1.290 119.670 121.223 -0.439 0.000 2.334 194 L HA 0.261 4.601 4.340 -0.000 0.000 0.272 194 L C 1.178 177.932 176.870 -0.194 0.000 1.020 194 L CA -0.035 54.629 54.840 -0.293 0.000 0.812 194 L CB 0.813 42.684 42.059 -0.314 0.000 1.264 194 L HN -0.077 nan 8.230 nan 0.000 0.439 195 K N 1.973 122.305 120.400 -0.113 0.000 2.097 195 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 195 K C 1.570 178.121 176.600 -0.082 0.000 1.049 195 K CA 1.631 57.870 56.287 -0.079 0.000 0.933 195 K CB 0.112 32.581 32.500 -0.051 0.000 0.717 195 K HN 0.634 nan 8.250 nan 0.000 0.442 196 K N 0.598 120.944 120.400 -0.089 0.000 2.097 196 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 196 K C 0.301 176.816 176.600 -0.142 0.000 1.049 196 K CA 1.415 57.638 56.287 -0.106 0.000 0.933 196 K CB -0.031 32.425 32.500 -0.073 0.000 0.717 196 K HN 0.476 nan 8.250 nan 0.000 0.442 197 N N -2.884 115.751 118.700 -0.109 0.000 1.445 197 N HA -0.210 4.530 4.740 -0.000 0.000 0.165 197 N C 0.652 176.275 175.510 0.188 0.000 0.888 197 N CA 0.885 53.918 53.050 -0.028 0.000 1.014 197 N CB -1.570 36.941 38.487 0.040 0.000 1.292 197 N HN 0.276 nan 8.380 nan 0.000 0.537 198 W N 1.057 122.496 121.300 0.231 0.000 2.468 198 W HA -0.060 4.600 4.660 0.000 0.000 0.262 198 W C 1.167 177.784 176.519 0.163 0.000 1.241 198 W CA 1.144 58.632 57.345 0.239 0.000 1.232 198 W CB -0.792 28.735 29.460 0.112 0.000 1.124 198 W HN 0.477 nan 8.180 nan 0.000 0.597 199 Q N 1.112 120.415 119.800 -0.828 0.000 2.234 199 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 199 Q C 1.942 177.786 176.000 -0.261 0.000 0.980 199 Q CA 1.686 56.943 55.803 -0.911 0.000 0.869 199 Q CB -0.374 27.940 28.738 -0.707 0.000 0.912 199 Q HN 0.364 nan 8.270 nan 0.000 0.436 200 N N 0.675 119.388 118.700 0.022 0.000 2.289 200 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 200 N C 0.667 176.169 175.510 -0.013 0.000 1.016 200 N CA 0.805 53.933 53.050 0.130 0.000 0.872 200 N CB -0.290 38.497 38.487 0.499 0.000 0.973 200 N HN 0.172 nan 8.380 nan 0.000 0.433 201 V N -0.076 119.794 119.914 -0.074 0.000 2.434 201 V HA 0.261 4.381 4.120 -0.000 0.000 0.281 201 V C 1.570 177.670 176.094 0.010 0.000 1.005 201 V CA -0.069 62.170 62.300 -0.102 0.000 1.089 201 V CB 0.372 32.174 31.823 -0.035 0.000 0.978 201 V HN 0.103 nan 8.190 nan 0.000 0.474 202 G N 4.233 113.033 108.800 0.000 0.000 2.404 202 G HA2 0.160 4.120 3.960 -0.000 0.000 0.214 202 G HA3 0.160 4.120 3.960 -0.000 0.000 0.214 202 G C 0.590 175.508 174.900 0.029 0.000 1.189 202 G CA 0.753 45.868 45.100 0.025 0.000 0.789 202 G HN 0.835 nan 8.290 nan 0.000 0.533 203 S N -0.930 114.781 115.700 0.018 0.000 2.550 203 S HA 0.654 5.124 4.470 -0.000 0.000 0.270 203 S C -1.570 173.043 174.600 0.021 0.000 1.145 203 S CA -0.702 57.509 58.200 0.019 0.000 0.852 203 S CB 2.116 65.324 63.200 0.013 0.000 1.119 203 S HN 0.082 nan 8.310 nan 0.000 0.465 204 L N 2.034 123.272 121.223 0.026 0.000 2.370 204 L HA 0.835 5.175 4.340 -0.000 0.000 0.266 204 L C -0.694 176.271 176.870 0.158 0.000 1.002 204 L CA -0.719 54.165 54.840 0.073 0.000 0.818 204 L CB 1.435 43.533 42.059 0.065 0.000 1.325 204 L HN 0.513 nan 8.230 nan 0.000 0.418 205 V N 1.566 121.639 119.914 0.265 0.000 3.114 205 V HA 0.711 4.831 4.120 -0.000 0.000 0.308 205 V C -0.464 175.705 176.094 0.124 0.000 1.168 205 V CA -0.832 61.702 62.300 0.391 0.000 1.015 205 V CB 3.059 34.973 31.823 0.152 0.000 1.050 205 V HN 0.573 nan 8.190 nan 0.000 0.433 206 V N 0.570 120.323 119.914 -0.267 0.000 2.864 206 V HA 0.989 5.109 4.120 -0.000 0.000 0.314 206 V C -0.866 175.147 176.094 -0.136 0.000 1.073 206 V CA -0.858 61.198 62.300 -0.407 0.000 0.956 206 V CB 1.768 33.130 31.823 -0.769 0.000 1.023 206 V HN 1.130 nan 8.190 nan 0.000 0.435 207 K N 1.000 121.357 120.400 -0.072 0.000 2.598 207 K HA 0.625 4.945 4.320 -0.000 0.000 0.271 207 K C -0.994 175.609 176.600 0.006 0.000 0.947 207 K CA -0.487 55.801 56.287 0.002 0.000 0.854 207 K CB 1.759 34.264 32.500 0.009 0.000 1.401 207 K HN 0.623 nan 8.250 nan 0.000 0.415 208 S N 0.744 116.463 115.700 0.032 0.000 2.681 208 S HA 0.170 4.640 4.470 -0.000 0.000 0.270 208 S C 0.874 175.500 174.600 0.044 0.000 1.209 208 S CA -0.538 57.679 58.200 0.028 0.000 0.988 208 S CB 1.394 64.609 63.200 0.024 0.000 1.006 208 S HN 0.651 nan 8.310 nan 0.000 0.558 209 S N 1.211 116.950 115.700 0.065 0.000 2.354 209 S HA -0.113 4.357 4.470 -0.000 0.000 0.219 209 S C 2.030 176.689 174.600 0.099 0.000 1.035 209 S CA 1.284 59.544 58.200 0.101 0.000 1.037 209 S CB -0.307 63.016 63.200 0.206 0.000 0.956 209 S HN 0.522 nan 8.310 nan 0.000 0.428 210 M N 1.070 120.737 119.600 0.112 0.000 2.254 210 M HA 0.118 4.598 4.480 -0.000 0.000 0.265 210 M C 1.424 177.766 176.300 0.070 0.000 1.066 210 M CA 0.444 55.803 55.300 0.098 0.000 1.123 210 M CB -1.780 30.869 32.600 0.082 0.000 1.388 210 M HN 0.282 nan 8.290 nan 0.000 0.425 211 G N 1.722 110.563 108.800 0.067 0.000 2.572 211 G HA2 0.387 4.347 3.960 -0.000 0.000 0.261 211 G HA3 0.387 4.347 3.960 -0.000 0.000 0.261 211 G C -2.495 172.454 174.900 0.081 0.000 1.197 211 G CA -0.803 44.353 45.100 0.094 0.000 0.870 211 G HN 0.126 nan 8.290 nan 0.000 0.548 212 P HA 0.354 nan 4.420 nan 0.000 0.277 212 P C -0.245 177.058 177.300 0.006 0.000 1.240 212 P CA -0.216 62.889 63.100 0.008 0.000 0.798 212 P CB 1.140 32.808 31.700 -0.054 0.000 0.979 213 A N 2.147 124.900 122.820 -0.112 0.000 2.388 213 A HA 0.513 4.833 4.320 -0.000 0.000 0.257 213 A C -0.725 176.705 177.584 -0.257 0.000 1.095 213 A CA 0.017 52.003 52.037 -0.085 0.000 0.791 213 A CB -0.467 18.484 19.000 -0.081 0.000 1.029 213 A HN 0.416 nan 8.150 nan 0.000 0.489 214 F N 1.944 121.884 119.950 -0.016 0.000 2.520 214 F HA 0.455 4.982 4.527 -0.000 0.000 0.322 214 F C 0.875 176.789 175.800 0.190 0.000 1.103 214 F CA -0.670 57.345 58.000 0.025 0.000 0.926 214 F CB 1.686 40.704 39.000 0.030 0.000 1.154 214 F HN 0.673 nan 8.300 nan 0.000 0.453 215 R N 4.332 124.956 120.500 0.207 0.000 2.539 215 R HA 0.302 4.642 4.340 -0.000 0.000 0.275 215 R C -0.157 176.133 176.300 -0.016 0.000 1.077 215 R CA -0.524 55.649 56.100 0.121 0.000 1.097 215 R CB 0.587 30.899 30.300 0.019 0.000 1.018 215 R HN 0.699 nan 8.270 nan 0.000 0.483 216 L N 0.000 120.970 121.223 -0.421 0.000 2.949 216 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 216 L CA 0.000 54.380 54.840 -0.766 0.000 0.813 216 L CB 0.000 41.686 42.059 -0.621 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502