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 1lq8_1_A DATA FIRST_RESID 26 DATA SEQUENCE RRDFTFDLYR ALASAAPSQN IFFSPVSISM SLAMLSLGAG SSTKMQILEG DATA SEQUENCE LGLNLQKSSE KELHRGFQQL LQELNQPRDG FQLSLGNALF TDLVVDLQDT DATA SEQUENCE FVSAMKTLYL ADTFPTNFRD SAGAMKQIND YVAKQTKGKI VDLLKNLDSN DATA SEQUENCE AVVIMVNYIF FKAKWETSFN HKGTQEQDFY VTSETVVRVP MMSREDQYHY DATA SEQUENCE LLDRNLSCRV VGVPYQGNAT ALFILPSEGK MQQVENGLSE KTLRKWLKMF DATA SEQUENCE KKRQLELYLP KFSIEGSYQL EKVLPSLGIS NVFTSHADLS GISNHSNIQV DATA SEQUENCE SEMVHKAVVE VDESGTRAAA ATGTIFTFR 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 26 R HA 0.000 nan 4.340 nan 0.000 0.208 26 R C 0.000 176.320 176.300 0.033 0.000 0.893 26 R CA 0.000 56.112 56.100 0.020 0.000 0.921 26 R CB 0.000 30.307 30.300 0.012 0.000 0.687 27 R N 0.682 121.214 120.500 0.052 0.000 2.643 27 R HA 0.265 4.653 4.340 0.081 0.000 0.269 27 R C -1.686 174.680 176.300 0.109 0.000 1.037 27 R CA -0.625 55.520 56.100 0.075 0.000 0.894 27 R CB 1.530 31.882 30.300 0.086 0.000 1.238 27 R HN 0.001 nan 8.270 nan 0.000 0.459 28 D N 4.577 125.052 120.400 0.124 0.000 2.500 28 D HA 0.104 4.792 4.640 0.081 0.000 0.219 28 D C 0.534 176.932 176.300 0.163 0.000 1.137 28 D CA -0.199 53.905 54.000 0.174 0.000 0.946 28 D CB 0.397 41.337 40.800 0.233 0.000 1.022 28 D HN 0.428 nan 8.370 nan 0.000 0.518 29 F N 2.039 122.015 119.950 0.043 0.000 2.095 29 F HA -0.266 4.309 4.527 0.081 0.000 0.298 29 F C 1.986 177.780 175.800 -0.010 0.000 1.104 29 F CA 1.600 59.612 58.000 0.020 0.000 1.232 29 F CB -0.234 38.779 39.000 0.021 0.000 0.987 29 F HN 0.143 nan 8.300 nan 0.000 0.475 30 T N 0.507 114.962 114.554 -0.166 0.000 2.684 30 T HA -0.214 4.184 4.350 0.081 0.000 0.267 30 T C 1.650 176.071 174.700 -0.464 0.000 1.036 30 T CA 2.030 63.890 62.100 -0.399 0.000 1.148 30 T CB -0.625 67.932 68.868 -0.518 0.000 0.863 30 T HN 0.230 nan 8.240 nan 0.000 0.436 31 F N 1.051 121.003 119.950 0.003 0.000 2.569 31 F HA 0.166 4.741 4.527 0.080 0.000 0.295 31 F C 2.133 177.943 175.800 0.017 0.000 1.115 31 F CA -0.004 58.022 58.000 0.044 0.000 1.450 31 F CB -0.318 38.675 39.000 -0.012 0.000 1.107 31 F HN 0.042 nan 8.300 nan 0.000 0.563 32 D N 0.080 120.504 120.400 0.040 0.000 2.149 32 D HA -0.104 4.585 4.640 0.081 0.000 0.201 32 D C 2.299 178.506 176.300 -0.154 0.000 0.972 32 D CA 0.807 54.792 54.000 -0.024 0.000 0.835 32 D CB -0.309 40.473 40.800 -0.030 0.000 0.966 32 D HN 0.154 nan 8.370 nan 0.000 0.476 33 L N 0.009 121.014 121.223 -0.364 0.000 2.093 33 L HA -0.126 4.263 4.340 0.081 0.000 0.208 33 L C 2.145 178.726 176.870 -0.483 0.000 1.085 33 L CA 1.457 55.977 54.840 -0.532 0.000 0.755 33 L CB -0.967 40.561 42.059 -0.885 0.000 0.904 33 L HN 0.045 nan 8.230 nan 0.000 0.435 34 Y N 0.563 120.680 120.300 -0.305 0.000 2.097 34 Y HA -0.297 4.301 4.550 0.079 0.000 0.282 34 Y C 2.691 178.528 175.900 -0.105 0.000 1.152 34 Y CA 2.180 60.213 58.100 -0.112 0.000 1.136 34 Y CB -0.197 38.392 38.460 0.216 0.000 0.975 34 Y HN 0.136 nan 8.280 nan 0.000 0.498 35 R N 0.104 120.644 120.500 0.066 0.000 2.081 35 R HA -0.168 4.220 4.340 0.081 0.000 0.235 35 R C 2.557 178.758 176.300 -0.165 0.000 1.131 35 R CA 1.144 57.246 56.100 0.004 0.000 0.960 35 R CB -0.762 29.600 30.300 0.102 0.000 0.856 35 R HN 0.487 nan 8.270 nan 0.000 0.436 36 A N 1.516 124.215 122.820 -0.202 0.000 1.883 36 A HA -0.167 4.201 4.320 0.081 0.000 0.217 36 A C 2.210 179.627 177.584 -0.279 0.000 1.186 36 A CA 1.354 53.261 52.037 -0.216 0.000 0.624 36 A CB -0.641 18.218 19.000 -0.235 0.000 0.822 36 A HN 0.190 nan 8.150 nan 0.000 0.444 37 L N -1.053 119.904 121.223 -0.443 0.000 2.083 37 L HA -0.180 4.208 4.340 0.081 0.000 0.209 37 L C 3.078 179.748 176.870 -0.333 0.000 1.083 37 L CA 1.020 55.565 54.840 -0.492 0.000 0.752 37 L CB -0.617 40.931 42.059 -0.852 0.000 0.899 37 L HN 0.460 nan 8.230 nan 0.000 0.433 38 A N -0.510 122.076 122.820 -0.389 0.000 1.873 38 A HA -0.158 4.211 4.320 0.081 0.000 0.215 38 A C 2.506 180.024 177.584 -0.110 0.000 1.186 38 A CA 1.843 53.734 52.037 -0.242 0.000 0.616 38 A CB -0.606 18.233 19.000 -0.269 0.000 0.823 38 A HN 0.334 nan 8.150 nan 0.000 0.442 39 S N -0.010 115.627 115.700 -0.104 0.000 2.400 39 S HA -0.073 4.445 4.470 0.081 0.000 0.232 39 S C 2.131 176.701 174.600 -0.049 0.000 1.025 39 S CA 1.195 59.361 58.200 -0.056 0.000 0.993 39 S CB -0.363 62.805 63.200 -0.054 0.000 0.808 39 S HN 0.782 nan 8.310 nan 0.000 0.478 40 A N 0.323 123.101 122.820 -0.071 0.000 2.067 40 A HA 0.515 4.884 4.320 0.081 0.000 0.217 40 A C 1.282 178.858 177.584 -0.013 0.000 1.156 40 A CA 0.997 53.007 52.037 -0.044 0.000 0.683 40 A CB -0.119 18.846 19.000 -0.059 0.000 0.808 40 A HN 0.459 nan 8.150 nan 0.000 0.455 41 A N -0.660 122.153 122.820 -0.011 0.000 3.297 41 A HA 0.594 4.963 4.320 0.081 0.000 0.304 41 A C -1.403 176.195 177.584 0.022 0.000 0.963 41 A CA -1.075 50.975 52.037 0.022 0.000 0.935 41 A CB 0.242 19.279 19.000 0.062 0.000 1.093 41 A HN 0.100 nan 8.150 nan 0.000 0.480 42 P HA -0.250 nan 4.420 nan 0.000 0.218 42 P C 0.832 178.159 177.300 0.045 0.000 1.018 42 P CA 2.035 65.151 63.100 0.026 0.000 1.016 42 P CB 0.218 31.933 31.700 0.024 0.000 0.748 43 S N -1.329 114.402 115.700 0.051 0.000 2.256 43 S HA 0.302 4.820 4.470 0.081 0.000 0.210 43 S C -0.265 174.379 174.600 0.074 0.000 1.329 43 S CA -0.331 57.910 58.200 0.067 0.000 1.267 43 S CB 0.022 63.260 63.200 0.062 0.000 1.086 43 S HN 0.095 nan 8.310 nan 0.000 0.468 44 Q N 1.106 120.954 119.800 0.080 0.000 2.458 44 Q HA 0.466 4.855 4.340 0.081 0.000 0.282 44 Q C -0.524 175.546 176.000 0.117 0.000 1.106 44 Q CA -0.988 54.867 55.803 0.087 0.000 0.814 44 Q CB 0.773 29.557 28.738 0.077 0.000 1.425 44 Q HN 0.182 nan 8.270 nan 0.000 0.437 45 N N 0.500 119.275 118.700 0.125 0.000 2.479 45 N HA 0.253 5.041 4.740 0.081 0.000 0.257 45 N C -0.821 174.831 175.510 0.238 0.000 1.232 45 N CA 0.300 53.452 53.050 0.170 0.000 0.920 45 N CB 0.485 39.061 38.487 0.148 0.000 1.105 45 N HN 0.346 nan 8.380 nan 0.000 0.444 46 I N 1.142 121.903 120.570 0.318 0.000 2.689 46 I HA 0.506 4.724 4.170 0.081 0.000 0.299 46 I C -0.971 175.524 176.117 0.629 0.000 1.059 46 I CA -0.539 61.013 61.300 0.420 0.000 1.055 46 I CB 1.598 39.737 38.000 0.232 0.000 1.243 46 I HN 0.350 nan 8.210 nan 0.000 0.425 47 F N 7.348 127.626 119.950 0.547 0.000 2.652 47 F HA 0.640 5.219 4.527 0.088 0.000 0.320 47 F C -1.765 174.462 175.800 0.712 0.000 1.115 47 F CA -0.869 57.433 58.000 0.504 0.000 1.053 47 F CB 1.217 40.422 39.000 0.341 0.000 1.297 47 F HN 0.324 nan 8.300 nan 0.000 0.471 48 F N 1.723 121.445 119.950 -0.379 0.000 2.817 48 F HA 0.688 5.263 4.527 0.081 0.000 0.317 48 F C -1.511 174.113 175.800 -0.293 0.000 1.168 48 F CA -1.395 56.541 58.000 -0.107 0.000 0.911 48 F CB 1.106 40.080 39.000 -0.043 0.000 1.337 48 F HN 0.332 nan 8.300 nan 0.000 0.464 49 S N 1.701 117.451 115.700 0.083 0.000 2.601 49 S HA 0.525 5.043 4.470 0.081 0.000 0.312 49 S C -2.199 172.416 174.600 0.024 0.000 1.107 49 S CA -1.499 56.655 58.200 -0.077 0.000 1.129 49 S CB 0.887 64.144 63.200 0.094 0.000 0.982 49 S HN 0.484 nan 8.310 nan 0.000 0.469 50 P HA -0.132 nan 4.420 nan 0.000 0.215 50 P C 1.594 178.996 177.300 0.170 0.000 1.157 50 P CA 0.916 64.082 63.100 0.111 0.000 0.868 50 P CB 0.054 31.747 31.700 -0.011 0.000 0.788 51 V N -0.191 119.790 119.914 0.112 0.000 2.324 51 V HA -0.301 3.867 4.120 0.081 0.000 0.250 51 V C 2.596 178.749 176.094 0.099 0.000 1.060 51 V CA 2.510 64.903 62.300 0.155 0.000 1.042 51 V CB -1.666 30.231 31.823 0.123 0.000 0.650 51 V HN 0.251 nan 8.190 nan 0.000 0.450 52 S N -0.314 115.456 115.700 0.115 0.000 2.353 52 S HA -0.158 4.360 4.470 0.081 0.000 0.222 52 S C 1.895 176.570 174.600 0.126 0.000 1.035 52 S CA 1.978 60.260 58.200 0.136 0.000 1.025 52 S CB -0.328 63.041 63.200 0.283 0.000 0.902 52 S HN 0.535 nan 8.310 nan 0.000 0.440 53 I N 1.680 122.340 120.570 0.149 0.000 2.202 53 I HA -0.129 4.089 4.170 0.081 0.000 0.242 53 I C 2.796 178.974 176.117 0.101 0.000 1.091 53 I CA 1.409 62.792 61.300 0.139 0.000 1.368 53 I CB -0.718 37.365 38.000 0.138 0.000 1.058 53 I HN 0.469 nan 8.210 nan 0.000 0.410 54 S N 1.066 116.847 115.700 0.134 0.000 2.382 54 S HA -0.245 4.273 4.470 0.081 0.000 0.228 54 S C 2.112 176.670 174.600 -0.070 0.000 1.027 54 S CA 1.146 59.343 58.200 -0.004 0.000 0.991 54 S CB -0.648 62.659 63.200 0.179 0.000 0.823 54 S HN 0.432 nan 8.310 nan 0.000 0.469 55 M N 1.526 120.950 119.600 -0.294 0.000 2.175 55 M HA -0.070 4.458 4.480 0.081 0.000 0.264 55 M C 2.121 178.238 176.300 -0.304 0.000 1.063 55 M CA 1.519 56.350 55.300 -0.782 0.000 1.119 55 M CB -0.373 31.799 32.600 -0.714 0.000 1.377 55 M HN 0.370 nan 8.290 nan 0.000 0.415 56 S N 0.912 116.533 115.700 -0.131 0.000 2.368 56 S HA -0.110 4.408 4.470 0.081 0.000 0.225 56 S C 1.723 176.298 174.600 -0.043 0.000 1.030 56 S CA 1.207 59.379 58.200 -0.047 0.000 0.999 56 S CB -0.387 62.842 63.200 0.048 0.000 0.844 56 S HN 0.477 nan 8.310 nan 0.000 0.459 57 L N 0.958 122.154 121.223 -0.046 0.000 2.017 57 L HA -0.130 4.259 4.340 0.081 0.000 0.208 57 L C 2.706 179.564 176.870 -0.020 0.000 1.073 57 L CA 1.258 56.068 54.840 -0.049 0.000 0.745 57 L CB -0.570 41.411 42.059 -0.130 0.000 0.894 57 L HN 0.326 nan 8.230 nan 0.000 0.432 58 A N -0.682 122.149 122.820 0.018 0.000 2.019 58 A HA -0.208 4.161 4.320 0.081 0.000 0.219 58 A C 2.266 179.918 177.584 0.114 0.000 1.164 58 A CA 1.552 53.689 52.037 0.167 0.000 0.644 58 A CB -0.392 18.858 19.000 0.417 0.000 0.805 58 A HN 0.377 nan 8.150 nan 0.000 0.449 59 M N -1.464 118.053 119.600 -0.139 0.000 2.193 59 M HA -0.031 4.497 4.480 0.081 0.000 0.265 59 M C 2.173 178.473 176.300 0.000 0.000 1.071 59 M CA 1.080 56.184 55.300 -0.326 0.000 1.140 59 M CB -0.394 31.938 32.600 -0.448 0.000 1.369 59 M HN 0.467 nan 8.290 nan 0.000 0.423 60 L N 0.879 122.127 121.223 0.042 0.000 2.042 60 L HA -0.178 4.210 4.340 0.081 0.000 0.210 60 L C 2.628 179.522 176.870 0.040 0.000 1.076 60 L CA 2.387 57.276 54.840 0.082 0.000 0.749 60 L CB -0.898 41.172 42.059 0.019 0.000 0.893 60 L HN 0.388 nan 8.230 nan 0.000 0.432 61 S N -1.206 114.521 115.700 0.044 0.000 2.440 61 S HA -0.193 4.325 4.470 0.081 0.000 0.238 61 S C 2.024 176.676 174.600 0.086 0.000 1.010 61 S CA 1.155 59.388 58.200 0.054 0.000 0.972 61 S CB -0.898 62.353 63.200 0.085 0.000 0.774 61 S HN 0.364 nan 8.310 nan 0.000 0.501 62 L N 1.977 123.272 121.223 0.119 0.000 2.127 62 L HA 0.144 4.533 4.340 0.081 0.000 0.211 62 L C 2.060 179.002 176.870 0.120 0.000 1.089 62 L CA 1.758 56.672 54.840 0.124 0.000 0.757 62 L CB -1.172 40.956 42.059 0.114 0.000 0.899 62 L HN 0.582 nan 8.230 nan 0.000 0.434 63 G N -1.965 106.836 108.800 0.001 0.000 4.044 63 G HA2 0.541 4.549 3.960 0.081 0.000 0.297 63 G HA3 0.541 4.549 3.960 0.081 0.000 0.297 63 G C -0.102 174.694 174.900 -0.173 0.000 1.101 63 G CA 0.408 45.393 45.100 -0.191 0.000 0.884 63 G HN 0.411 nan 8.290 nan 0.000 0.538 64 A N -0.414 122.359 122.820 -0.079 0.000 2.337 64 A HA 0.972 5.341 4.320 0.081 0.000 0.331 64 A C 0.317 177.874 177.584 -0.045 0.000 1.137 64 A CA -0.110 51.885 52.037 -0.069 0.000 0.807 64 A CB 1.770 20.739 19.000 -0.052 0.000 1.250 64 A HN 0.722 nan 8.150 nan 0.000 0.468 65 G N -0.859 107.912 108.800 -0.047 0.000 3.015 65 G HA2 0.636 4.644 3.960 0.081 0.000 0.281 65 G HA3 0.636 4.644 3.960 0.081 0.000 0.281 65 G C 0.274 175.158 174.900 -0.025 0.000 1.386 65 G CA 0.390 45.471 45.100 -0.032 0.000 0.959 65 G HN 2.055 nan 8.290 nan 0.000 0.522 66 S N -1.370 114.319 115.700 -0.018 0.000 3.366 66 S HA -0.341 4.177 4.470 0.081 0.000 0.625 66 S C 2.375 176.968 174.600 -0.013 0.000 2.797 66 S CA 2.970 61.162 58.200 -0.014 0.000 3.953 66 S CB -1.484 61.708 63.200 -0.014 0.000 0.301 66 S HN 2.358 nan 8.310 nan 0.000 1.237 67 S N 0.258 115.951 115.700 -0.012 0.000 2.423 67 S HA -0.061 4.458 4.470 0.081 0.000 0.231 67 S C 2.142 176.734 174.600 -0.014 0.000 1.014 67 S CA 2.074 60.267 58.200 -0.011 0.000 0.965 67 S CB -1.229 61.965 63.200 -0.010 0.000 0.785 67 S HN 1.463 nan 8.310 nan 0.000 0.495 68 T N 1.004 115.545 114.554 -0.021 0.000 2.777 68 T HA -0.102 4.297 4.350 0.081 0.000 0.266 68 T C 1.745 176.420 174.700 -0.041 0.000 1.040 68 T CA 1.688 63.767 62.100 -0.037 0.000 1.141 68 T CB -0.573 68.263 68.868 -0.052 0.000 0.868 68 T HN 0.515 nan 8.240 nan 0.000 0.444 69 K N 0.167 120.548 120.400 -0.031 0.000 2.362 69 K HA 0.176 4.545 4.320 0.081 0.000 0.200 69 K C 2.173 178.767 176.600 -0.010 0.000 1.046 69 K CA 1.130 57.405 56.287 -0.020 0.000 0.952 69 K CB -0.452 32.042 32.500 -0.010 0.000 0.753 69 K HN 0.537 nan 8.250 nan 0.000 0.466 70 M N -0.233 119.361 119.600 -0.010 0.000 2.466 70 M HA -0.006 4.522 4.480 0.081 0.000 0.265 70 M C 1.730 178.028 176.300 -0.003 0.000 1.122 70 M CA 0.893 56.190 55.300 -0.005 0.000 1.157 70 M CB 0.261 32.860 32.600 -0.003 0.000 1.352 70 M HN 0.148 nan 8.290 nan 0.000 0.464 71 Q N 0.249 120.047 119.800 -0.003 0.000 2.124 71 Q HA -0.141 4.248 4.340 0.081 0.000 0.202 71 Q C 1.909 177.914 176.000 0.008 0.000 0.977 71 Q CA 1.547 57.355 55.803 0.009 0.000 0.850 71 Q CB -0.154 28.592 28.738 0.014 0.000 0.901 71 Q HN 0.566 nan 8.270 nan 0.000 0.429 72 I N 0.199 120.761 120.570 -0.014 0.000 2.202 72 I HA -0.266 3.952 4.170 0.081 0.000 0.242 72 I C 1.887 177.980 176.117 -0.040 0.000 1.091 72 I CA 0.739 62.020 61.300 -0.031 0.000 1.368 72 I CB -0.185 37.788 38.000 -0.045 0.000 1.058 72 I HN 0.186 nan 8.210 nan 0.000 0.410 73 L N 0.429 121.637 121.223 -0.025 0.000 2.046 73 L HA -0.179 4.210 4.340 0.081 0.000 0.208 73 L C 2.554 179.411 176.870 -0.022 0.000 1.077 73 L CA 1.729 56.552 54.840 -0.029 0.000 0.747 73 L CB -1.177 40.872 42.059 -0.017 0.000 0.896 73 L HN 0.254 nan 8.230 nan 0.000 0.432 74 E N -0.477 119.721 120.200 -0.004 0.000 2.031 74 E HA -0.167 4.231 4.350 0.081 0.000 0.193 74 E C 2.127 178.746 176.600 0.033 0.000 0.994 74 E CA 1.325 57.733 56.400 0.013 0.000 0.800 74 E CB -0.449 29.262 29.700 0.018 0.000 0.752 74 E HN 0.533 nan 8.360 nan 0.000 0.447 75 G N 1.228 110.053 108.800 0.042 0.000 2.479 75 G HA2 -0.214 3.795 3.960 0.081 0.000 0.220 75 G HA3 -0.214 3.795 3.960 0.081 0.000 0.220 75 G C 1.593 176.555 174.900 0.104 0.000 1.115 75 G CA 0.384 45.546 45.100 0.104 0.000 0.757 75 G HN 0.126 nan 8.290 nan 0.000 0.560 76 L N -0.258 120.935 121.223 -0.050 0.000 2.418 76 L HA 0.244 4.633 4.340 0.081 0.000 0.218 76 L C 1.896 178.776 176.870 0.017 0.000 1.125 76 L CA 0.521 55.275 54.840 -0.143 0.000 0.835 76 L CB 0.014 41.955 42.059 -0.197 0.000 0.953 76 L HN 0.369 nan 8.230 nan 0.000 0.454 77 G N 0.975 109.796 108.800 0.035 0.000 2.203 77 G HA2 -0.230 3.778 3.960 0.081 0.000 0.231 77 G HA3 -0.230 3.778 3.960 0.081 0.000 0.231 77 G C -0.338 174.565 174.900 0.005 0.000 1.058 77 G CA -0.445 44.680 45.100 0.042 0.000 0.781 77 G HN 0.070 nan 8.290 nan 0.000 0.496 78 L N 0.843 122.058 121.223 -0.013 0.000 2.367 78 L HA 0.400 4.789 4.340 0.081 0.000 0.275 78 L C 1.426 178.284 176.870 -0.019 0.000 1.129 78 L CA 0.295 55.117 54.840 -0.030 0.000 0.839 78 L CB 0.099 42.133 42.059 -0.042 0.000 1.133 78 L HN 0.332 nan 8.230 nan 0.000 0.453 79 N N 4.733 123.419 118.700 -0.024 0.000 2.381 79 N HA -0.120 4.668 4.740 0.081 0.000 0.182 79 N C 0.406 175.907 175.510 -0.015 0.000 1.025 79 N CA 0.331 53.370 53.050 -0.017 0.000 0.888 79 N CB 0.018 38.493 38.487 -0.020 0.000 0.965 79 N HN 0.516 nan 8.380 nan 0.000 0.438 80 L N -0.789 120.423 121.223 -0.018 0.000 5.144 80 L HA -0.237 4.151 4.340 0.081 0.000 0.440 80 L C -0.237 176.626 176.870 -0.012 0.000 1.049 80 L CA 1.442 56.274 54.840 -0.013 0.000 1.070 80 L CB -1.736 40.318 42.059 -0.008 0.000 1.866 80 L HN 0.443 nan 8.230 nan 0.000 0.743 81 Q N -0.987 118.805 119.800 -0.014 0.000 2.686 81 Q HA 0.423 4.812 4.340 0.081 0.000 0.222 81 Q C 0.284 176.275 176.000 -0.015 0.000 0.777 81 Q CA 0.331 56.127 55.803 -0.012 0.000 1.018 81 Q CB 0.985 29.718 28.738 -0.009 0.000 1.563 81 Q HN 0.147 nan 8.270 nan 0.000 0.479 82 K N 0.894 121.284 120.400 -0.017 0.000 2.042 82 K HA 0.010 4.379 4.320 0.081 0.000 0.433 82 K C -0.949 175.635 176.600 -0.027 0.000 0.538 82 K CA 0.936 57.211 56.287 -0.020 0.000 1.941 82 K CB -1.006 31.482 32.500 -0.019 0.000 0.668 82 K HN 0.441 nan 8.250 nan 0.000 0.314 83 S N 0.630 116.311 115.700 -0.032 0.000 2.478 83 S HA 0.520 5.038 4.470 0.081 0.000 0.312 83 S C -0.874 173.702 174.600 -0.041 0.000 1.094 83 S CA -0.361 57.812 58.200 -0.045 0.000 1.081 83 S CB 2.084 65.248 63.200 -0.059 0.000 1.007 83 S HN 0.244 nan 8.310 nan 0.000 0.475 84 S N 1.848 117.524 115.700 -0.040 0.000 2.596 84 S HA 0.296 4.815 4.470 0.081 0.000 0.318 84 S C 0.969 175.547 174.600 -0.037 0.000 1.097 84 S CA -0.664 57.519 58.200 -0.029 0.000 1.080 84 S CB 0.765 63.957 63.200 -0.013 0.000 0.991 84 S HN 0.885 nan 8.310 nan 0.000 0.471 85 E N 3.565 123.738 120.200 -0.045 0.000 2.782 85 E HA -0.401 3.998 4.350 0.081 0.000 0.241 85 E C 1.222 177.763 176.600 -0.100 0.000 0.998 85 E CA 2.661 59.020 56.400 -0.070 0.000 1.535 85 E CB -0.256 29.455 29.700 0.018 0.000 1.442 85 E HN 0.748 nan 8.360 nan 0.000 0.461 86 K N -0.272 120.148 120.400 0.033 0.000 2.147 86 K HA -0.154 4.214 4.320 0.081 0.000 0.205 86 K C 2.143 178.759 176.600 0.026 0.000 1.049 86 K CA 1.146 57.498 56.287 0.108 0.000 0.936 86 K CB -0.099 32.457 32.500 0.093 0.000 0.722 86 K HN 0.173 nan 8.250 nan 0.000 0.446 87 E N 1.270 121.449 120.200 -0.034 0.000 2.150 87 E HA -0.132 4.266 4.350 0.081 0.000 0.193 87 E C 1.908 178.441 176.600 -0.113 0.000 0.985 87 E CA 0.607 56.972 56.400 -0.058 0.000 0.814 87 E CB -0.083 29.579 29.700 -0.062 0.000 0.752 87 E HN 0.307 nan 8.360 nan 0.000 0.466 88 L N 0.655 121.770 121.223 -0.181 0.000 2.017 88 L HA -0.219 4.169 4.340 0.081 0.000 0.208 88 L C 2.411 179.167 176.870 -0.190 0.000 1.073 88 L CA 1.454 56.133 54.840 -0.269 0.000 0.745 88 L CB -0.272 41.584 42.059 -0.338 0.000 0.894 88 L HN 0.237 nan 8.230 nan 0.000 0.432 89 H N -0.273 118.844 119.070 0.078 0.000 2.357 89 H HA -0.049 4.556 4.556 0.081 0.000 0.301 89 H C 2.371 177.679 175.328 -0.033 0.000 1.082 89 H CA 0.884 56.996 56.048 0.105 0.000 1.342 89 H CB -0.157 29.697 29.762 0.152 0.000 1.389 89 H HN 0.262 nan 8.280 nan 0.000 0.511 90 R N 0.449 120.990 120.500 0.068 0.000 2.105 90 R HA -0.068 4.321 4.340 0.081 0.000 0.239 90 R C 2.485 178.760 176.300 -0.041 0.000 1.135 90 R CA 0.894 56.996 56.100 0.002 0.000 0.967 90 R CB -1.119 29.178 30.300 -0.004 0.000 0.861 90 R HN 0.414 nan 8.270 nan 0.000 0.442 91 G N 0.259 109.005 108.800 -0.091 0.000 2.453 91 G HA2 -0.233 3.776 3.960 0.081 0.000 0.215 91 G HA3 -0.233 3.776 3.960 0.081 0.000 0.215 91 G C 1.218 176.052 174.900 -0.111 0.000 1.201 91 G CA 0.307 45.315 45.100 -0.153 0.000 0.784 91 G HN 0.163 nan 8.290 nan 0.000 0.545 92 F N 1.127 121.024 119.950 -0.088 0.000 2.161 92 F HA -0.057 4.518 4.527 0.080 0.000 0.300 92 F C 2.844 178.520 175.800 -0.207 0.000 1.089 92 F CA 1.324 59.248 58.000 -0.126 0.000 1.282 92 F CB -0.633 38.286 39.000 -0.135 0.000 1.010 92 F HN 0.244 nan 8.300 nan 0.000 0.485 93 Q N 0.059 119.818 119.800 -0.067 0.000 2.050 93 Q HA -0.306 4.083 4.340 0.081 0.000 0.202 93 Q C 2.301 178.275 176.000 -0.043 0.000 0.980 93 Q CA 1.932 57.660 55.803 -0.126 0.000 0.840 93 Q CB -0.224 28.444 28.738 -0.117 0.000 0.898 93 Q HN 0.331 nan 8.270 nan 0.000 0.424 94 Q N 0.381 120.167 119.800 -0.023 0.000 2.030 94 Q HA -0.204 4.185 4.340 0.081 0.000 0.204 94 Q C 1.950 177.960 176.000 0.017 0.000 0.986 94 Q CA 1.740 57.539 55.803 -0.006 0.000 0.843 94 Q CB -0.670 28.059 28.738 -0.015 0.000 0.904 94 Q HN 0.457 nan 8.270 nan 0.000 0.420 95 L N -0.026 121.220 121.223 0.038 0.000 1.971 95 L HA -0.183 4.205 4.340 0.081 0.000 0.215 95 L C 2.157 179.069 176.870 0.070 0.000 1.072 95 L CA 1.949 56.834 54.840 0.074 0.000 0.758 95 L CB -1.048 41.096 42.059 0.142 0.000 0.889 95 L HN 0.456 nan 8.230 nan 0.000 0.433 96 L N -1.000 120.256 121.223 0.054 0.000 2.081 96 L HA -0.286 4.102 4.340 0.081 0.000 0.212 96 L C 2.663 179.554 176.870 0.035 0.000 1.080 96 L CA 1.604 56.465 54.840 0.035 0.000 0.754 96 L CB -0.512 41.544 42.059 -0.005 0.000 0.893 96 L HN 0.468 nan 8.230 nan 0.000 0.433 97 Q N -0.403 119.411 119.800 0.023 0.000 2.123 97 Q HA -0.174 4.214 4.340 0.081 0.000 0.199 97 Q C 1.821 177.844 176.000 0.038 0.000 0.966 97 Q CA 1.039 56.856 55.803 0.024 0.000 0.845 97 Q CB 0.012 28.756 28.738 0.009 0.000 0.907 97 Q HN 0.514 nan 8.270 nan 0.000 0.439 98 E N 0.506 120.732 120.200 0.043 0.000 2.515 98 E HA -0.051 4.347 4.350 0.081 0.000 0.201 98 E C -0.250 176.393 176.600 0.073 0.000 1.071 98 E CA -0.013 56.417 56.400 0.051 0.000 0.880 98 E CB -0.028 29.702 29.700 0.049 0.000 0.828 98 E HN 0.299 nan 8.360 nan 0.000 0.540 99 L N 2.185 123.457 121.223 0.082 0.000 2.455 99 L HA 0.065 4.454 4.340 0.081 0.000 0.272 99 L C 0.529 177.460 176.870 0.102 0.000 1.174 99 L CA -0.109 54.796 54.840 0.108 0.000 0.869 99 L CB 0.190 42.314 42.059 0.108 0.000 1.130 99 L HN 0.057 nan 8.230 nan 0.000 0.474 100 N N 1.702 120.478 118.700 0.126 0.000 2.459 100 N HA 0.323 5.112 4.740 0.081 0.000 0.288 100 N C -0.578 175.004 175.510 0.119 0.000 1.186 100 N CA -0.825 52.291 53.050 0.110 0.000 0.917 100 N CB 1.304 39.856 38.487 0.109 0.000 1.219 100 N HN 0.433 nan 8.380 nan 0.000 0.525 101 Q N 0.449 120.305 119.800 0.093 0.000 2.417 101 Q HA 0.290 4.679 4.340 0.081 0.000 0.241 101 Q C -2.160 173.898 176.000 0.098 0.000 1.008 101 Q CA -1.002 54.851 55.803 0.084 0.000 0.901 101 Q CB -0.430 28.344 28.738 0.060 0.000 1.259 101 Q HN 0.274 nan 8.270 nan 0.000 0.489 102 P HA -0.121 nan 4.420 nan 0.000 0.243 102 P C -0.200 177.150 177.300 0.083 0.000 1.134 102 P CA 0.421 63.565 63.100 0.074 0.000 1.109 102 P CB 0.181 31.904 31.700 0.038 0.000 1.140 103 R N 2.775 123.354 120.500 0.133 0.000 3.357 103 R HA 0.027 4.415 4.340 0.081 0.000 0.218 103 R C -0.036 176.320 176.300 0.093 0.000 1.015 103 R CA 0.049 56.218 56.100 0.116 0.000 1.122 103 R CB 0.005 30.395 30.300 0.150 0.000 0.804 103 R HN 0.235 nan 8.270 nan 0.000 0.466 104 D N -1.330 119.120 120.400 0.084 0.000 2.396 104 D HA 0.269 4.958 4.640 0.081 0.000 0.225 104 D C -0.108 176.240 176.300 0.080 0.000 1.121 104 D CA 0.782 54.820 54.000 0.063 0.000 0.853 104 D CB 0.639 41.467 40.800 0.046 0.000 1.043 104 D HN 0.702 nan 8.370 nan 0.000 0.500 105 G N 3.454 112.288 108.800 0.057 0.000 2.147 105 G HA2 -0.246 3.763 3.960 0.081 0.000 0.244 105 G HA3 -0.246 3.763 3.960 0.081 0.000 0.244 105 G C -0.184 174.761 174.900 0.076 0.000 1.005 105 G CA 0.234 45.360 45.100 0.043 0.000 0.713 105 G HN 0.550 nan 8.290 nan 0.000 0.515 106 F N -0.396 119.487 119.950 -0.112 0.000 2.639 106 F HA 0.635 5.210 4.527 0.081 0.000 0.320 106 F C -1.057 174.665 175.800 -0.130 0.000 1.128 106 F CA -0.612 57.284 58.000 -0.173 0.000 1.037 106 F CB 1.650 40.594 39.000 -0.093 0.000 1.288 106 F HN 0.267 nan 8.300 nan 0.000 0.463 107 Q N 6.242 125.526 119.800 -0.860 0.000 2.327 107 Q HA 0.620 5.008 4.340 0.081 0.000 0.265 107 Q C -2.556 173.138 176.000 -0.510 0.000 0.993 107 Q CA -0.897 54.657 55.803 -0.415 0.000 0.885 107 Q CB 2.478 31.145 28.738 -0.119 0.000 1.379 107 Q HN 0.836 nan 8.270 nan 0.000 0.408 108 L N 3.020 124.164 121.223 -0.132 0.000 2.439 108 L HA 0.685 5.074 4.340 0.081 0.000 0.270 108 L C -1.781 175.185 176.870 0.160 0.000 0.972 108 L CA 0.047 54.913 54.840 0.044 0.000 0.836 108 L CB 2.236 44.391 42.059 0.160 0.000 1.255 108 L HN 0.663 nan 8.230 nan 0.000 0.404 109 S N 5.548 121.379 115.700 0.219 0.000 2.538 109 S HA 0.868 5.386 4.470 0.081 0.000 0.288 109 S C -1.360 173.390 174.600 0.250 0.000 1.108 109 S CA -0.843 57.502 58.200 0.242 0.000 0.971 109 S CB 2.099 65.465 63.200 0.276 0.000 1.041 109 S HN 0.527 nan 8.310 nan 0.000 0.483 110 L N 2.140 123.447 121.223 0.139 0.000 2.409 110 L HA 0.847 5.236 4.340 0.081 0.000 0.272 110 L C 0.227 176.958 176.870 -0.232 0.000 0.980 110 L CA 0.049 54.860 54.840 -0.048 0.000 0.826 110 L CB 1.418 43.473 42.059 -0.006 0.000 1.268 110 L HN 1.147 nan 8.230 nan 0.000 0.407 111 G N 3.140 111.410 108.800 -0.883 0.000 2.642 111 G HA2 0.646 4.655 3.960 0.081 0.000 0.293 111 G HA3 0.646 4.655 3.960 0.081 0.000 0.293 111 G C -1.268 173.315 174.900 -0.528 0.000 1.341 111 G CA -0.473 44.212 45.100 -0.692 0.000 0.916 111 G HN 0.486 nan 8.290 nan 0.000 0.474 112 N N -0.599 118.063 118.700 -0.064 0.000 2.225 112 N HA 0.748 5.537 4.740 0.081 0.000 0.298 112 N C -0.879 174.738 175.510 0.178 0.000 1.076 112 N CA -0.334 52.755 53.050 0.066 0.000 0.792 112 N CB 2.441 40.959 38.487 0.051 0.000 1.498 112 N HN 0.869 nan 8.380 nan 0.000 0.474 113 A N 1.364 124.322 122.820 0.230 0.000 2.486 113 A HA 0.689 5.057 4.320 0.081 0.000 0.300 113 A C -1.363 176.276 177.584 0.092 0.000 1.048 113 A CA -0.569 51.540 52.037 0.119 0.000 0.696 113 A CB 1.246 20.366 19.000 0.200 0.000 1.278 113 A HN 0.555 nan 8.150 nan 0.000 0.405 114 L N 1.558 122.704 121.223 -0.128 0.000 2.333 114 L HA 0.596 4.984 4.340 0.081 0.000 0.280 114 L C -1.587 175.206 176.870 -0.129 0.000 1.004 114 L CA -0.377 54.461 54.840 -0.004 0.000 0.820 114 L CB 1.489 43.514 42.059 -0.055 0.000 1.247 114 L HN 0.722 nan 8.230 nan 0.000 0.416 115 F N 1.312 121.389 119.950 0.212 0.000 2.382 115 F HA 0.359 4.934 4.527 0.081 0.000 0.361 115 F C 0.295 176.296 175.800 0.335 0.000 1.109 115 F CA -0.502 57.645 58.000 0.246 0.000 1.031 115 F CB 1.847 41.004 39.000 0.262 0.000 1.234 115 F HN 0.259 nan 8.300 nan 0.000 0.445 116 T N 1.809 116.567 114.554 0.340 0.000 2.794 116 T HA 0.180 4.579 4.350 0.081 0.000 0.280 116 T C -0.467 174.439 174.700 0.343 0.000 0.987 116 T CA -0.733 61.565 62.100 0.331 0.000 0.993 116 T CB 1.382 70.352 68.868 0.169 0.000 0.939 116 T HN 0.446 nan 8.240 nan 0.000 0.449 117 D N 1.162 121.841 120.400 0.464 0.000 2.390 117 D HA 0.001 4.690 4.640 0.081 0.000 0.236 117 D C 1.057 177.484 176.300 0.210 0.000 1.189 117 D CA -0.412 53.833 54.000 0.407 0.000 0.887 117 D CB 0.521 41.578 40.800 0.428 0.000 1.198 117 D HN 0.130 nan 8.370 nan 0.000 0.444 118 L N 2.749 124.058 121.223 0.143 0.000 2.201 118 L HA -0.023 4.366 4.340 0.081 0.000 0.212 118 L C 1.139 178.059 176.870 0.083 0.000 1.105 118 L CA 1.013 55.906 54.840 0.089 0.000 0.775 118 L CB -0.446 41.645 42.059 0.055 0.000 0.913 118 L HN 0.428 nan 8.230 nan 0.000 0.440 119 V N -0.468 119.503 119.914 0.094 0.000 2.933 119 V HA 0.292 4.461 4.120 0.081 0.000 0.374 119 V C -0.040 176.112 176.094 0.096 0.000 1.321 119 V CA -0.388 61.949 62.300 0.062 0.000 1.290 119 V CB 0.165 31.996 31.823 0.013 0.000 1.346 119 V HN 0.036 nan 8.190 nan 0.000 0.560 120 V N -3.602 116.421 119.914 0.181 0.000 2.971 120 V HA 0.770 4.939 4.120 0.081 0.000 0.309 120 V C -1.577 174.704 176.094 0.312 0.000 1.130 120 V CA -0.646 61.858 62.300 0.340 0.000 0.964 120 V CB 2.950 34.992 31.823 0.366 0.000 1.029 120 V HN 0.145 nan 8.190 nan 0.000 0.427 121 D N 3.017 123.704 120.400 0.479 0.000 2.362 121 D HA 0.708 5.397 4.640 0.081 0.000 0.247 121 D C -0.607 175.686 176.300 -0.012 0.000 1.050 121 D CA -0.086 54.033 54.000 0.197 0.000 0.839 121 D CB 2.432 43.372 40.800 0.234 0.000 1.283 121 D HN 0.639 nan 8.370 nan 0.000 0.477 122 L N 1.583 122.803 121.223 -0.005 0.000 2.331 122 L HA 0.274 4.663 4.340 0.081 0.000 0.275 122 L C 0.610 177.474 176.870 -0.011 0.000 1.022 122 L CA -1.070 53.745 54.840 -0.042 0.000 0.812 122 L CB 1.199 43.293 42.059 0.059 0.000 1.257 122 L HN 0.063 nan 8.230 nan 0.000 0.435 123 Q N 1.547 121.333 119.800 -0.024 0.000 2.315 123 Q HA -0.032 4.357 4.340 0.081 0.000 0.289 123 Q C 0.351 176.374 176.000 0.038 0.000 1.044 123 Q CA 0.144 55.947 55.803 0.001 0.000 0.920 123 Q CB 0.725 29.457 28.738 -0.010 0.000 1.214 123 Q HN 0.550 nan 8.270 nan 0.000 0.392 124 D N 1.488 121.896 120.400 0.014 0.000 2.133 124 D HA -0.179 4.510 4.640 0.081 0.000 0.195 124 D C 1.751 178.048 176.300 -0.005 0.000 0.997 124 D CA 2.264 56.263 54.000 -0.000 0.000 0.840 124 D CB -0.043 40.754 40.800 -0.005 0.000 0.947 124 D HN 0.756 nan 8.370 nan 0.000 0.452 125 T N -0.390 114.170 114.554 0.011 0.000 2.652 125 T HA -0.242 4.157 4.350 0.081 0.000 0.267 125 T C 1.989 176.695 174.700 0.010 0.000 1.039 125 T CA 1.028 63.133 62.100 0.008 0.000 1.153 125 T CB -0.836 68.044 68.868 0.021 0.000 0.863 125 T HN 0.054 nan 8.240 nan 0.000 0.428 126 F N 2.442 122.337 119.950 -0.092 0.000 2.043 126 F HA -0.065 4.511 4.527 0.081 0.000 0.297 126 F C 2.398 178.132 175.800 -0.110 0.000 1.121 126 F CA 1.287 59.217 58.000 -0.116 0.000 1.199 126 F CB -0.909 38.003 39.000 -0.147 0.000 0.968 126 F HN 0.059 nan 8.300 nan 0.000 0.478 127 V N -0.675 119.090 119.914 -0.248 0.000 2.287 127 V HA -0.324 3.845 4.120 0.081 0.000 0.248 127 V C 2.683 178.615 176.094 -0.270 0.000 1.053 127 V CA 2.087 64.198 62.300 -0.315 0.000 1.027 127 V CB -1.277 30.472 31.823 -0.123 0.000 0.646 127 V HN 0.483 nan 8.190 nan 0.000 0.447 128 S N -0.498 115.101 115.700 -0.168 0.000 2.348 128 S HA -0.204 4.315 4.470 0.081 0.000 0.221 128 S C 2.191 176.708 174.600 -0.138 0.000 1.033 128 S CA 1.649 59.775 58.200 -0.124 0.000 1.010 128 S CB -0.444 62.712 63.200 -0.075 0.000 0.891 128 S HN 0.637 nan 8.310 nan 0.000 0.442 129 A N 1.690 124.417 122.820 -0.156 0.000 1.908 129 A HA -0.096 4.272 4.320 0.081 0.000 0.218 129 A C 2.235 179.747 177.584 -0.121 0.000 1.181 129 A CA 1.689 53.649 52.037 -0.129 0.000 0.627 129 A CB -0.607 18.306 19.000 -0.145 0.000 0.818 129 A HN 0.516 nan 8.150 nan 0.000 0.445 130 M N -0.434 118.978 119.600 -0.313 0.000 2.117 130 M HA -0.141 4.387 4.480 0.081 0.000 0.262 130 M C 2.003 178.230 176.300 -0.122 0.000 1.065 130 M CA 1.740 56.853 55.300 -0.311 0.000 1.114 130 M CB -0.955 31.262 32.600 -0.639 0.000 1.361 130 M HN 0.435 nan 8.290 nan 0.000 0.408 131 K N -1.178 119.132 120.400 -0.149 0.000 2.062 131 K HA -0.059 4.310 4.320 0.081 0.000 0.205 131 K C 2.061 178.630 176.600 -0.051 0.000 1.051 131 K CA 1.499 57.726 56.287 -0.099 0.000 0.941 131 K CB -0.092 32.339 32.500 -0.115 0.000 0.719 131 K HN 0.274 nan 8.250 nan 0.000 0.440 132 T N 1.630 116.155 114.554 -0.048 0.000 2.735 132 T HA -0.016 4.382 4.350 0.081 0.000 0.256 132 T C 1.654 176.335 174.700 -0.032 0.000 1.042 132 T CA 0.709 62.788 62.100 -0.035 0.000 1.147 132 T CB 0.006 68.852 68.868 -0.037 0.000 0.865 132 T HN -0.020 nan 8.240 nan 0.000 0.421 133 L N -0.190 121.024 121.223 -0.015 0.000 2.156 133 L HA 0.078 4.467 4.340 0.081 0.000 0.208 133 L C 1.427 178.115 176.870 -0.303 0.000 1.095 133 L CA 1.818 56.591 54.840 -0.111 0.000 0.770 133 L CB -1.070 40.955 42.059 -0.057 0.000 0.914 133 L HN 0.402 nan 8.230 nan 0.000 0.439 134 Y N -1.624 118.641 120.300 -0.059 0.000 2.481 134 Y HA 0.277 4.876 4.550 0.080 0.000 0.247 134 Y C 0.652 176.518 175.900 -0.058 0.000 1.151 134 Y CA -1.133 56.934 58.100 -0.055 0.000 1.238 134 Y CB 0.326 38.733 38.460 -0.088 0.000 1.179 134 Y HN -0.180 nan 8.280 nan 0.000 0.524 135 L N -0.406 120.840 121.223 0.039 0.000 3.678 135 L HA -0.251 4.137 4.340 0.081 0.000 0.425 135 L C 0.572 177.450 176.870 0.013 0.000 1.240 135 L CA 0.368 55.215 54.840 0.012 0.000 0.876 135 L CB -2.445 39.624 42.059 0.016 0.000 1.766 135 L HN 0.224 nan 8.230 nan 0.000 0.917 136 A N -0.790 122.025 122.820 -0.009 0.000 2.401 136 A HA 0.490 4.858 4.320 0.081 0.000 0.259 136 A C 0.683 178.185 177.584 -0.137 0.000 1.103 136 A CA -0.404 51.604 52.037 -0.049 0.000 0.789 136 A CB 0.232 19.178 19.000 -0.090 0.000 1.035 136 A HN 0.305 nan 8.150 nan 0.000 0.491 137 D N 1.265 121.567 120.400 -0.165 0.000 2.313 137 D HA 0.440 5.128 4.640 0.081 0.000 0.247 137 D C 0.144 176.053 176.300 -0.652 0.000 1.094 137 D CA 0.726 54.469 54.000 -0.429 0.000 0.925 137 D CB 1.272 41.809 40.800 -0.437 0.000 1.188 137 D HN 0.608 nan 8.370 nan 0.000 0.430 138 T N -0.875 113.154 114.554 -0.875 0.000 2.890 138 T HA 0.593 4.992 4.350 0.081 0.000 0.295 138 T C -0.746 173.421 174.700 -0.888 0.000 0.993 138 T CA -0.829 60.849 62.100 -0.702 0.000 0.979 138 T CB 0.006 68.650 68.868 -0.374 0.000 0.967 138 T HN 0.070 nan 8.240 nan 0.000 0.441 139 F N 4.051 123.730 119.950 -0.451 0.000 2.493 139 F HA 0.535 5.111 4.527 0.081 0.000 0.329 139 F C -2.214 173.482 175.800 -0.173 0.000 1.126 139 F CA -2.751 55.031 58.000 -0.364 0.000 0.937 139 F CB 2.066 40.712 39.000 -0.589 0.000 1.146 139 F HN 0.354 nan 8.300 nan 0.000 0.442 140 P HA 0.170 nan 4.420 nan 0.000 0.271 140 P C -0.668 176.679 177.300 0.079 0.000 1.216 140 P CA -0.084 63.060 63.100 0.074 0.000 0.771 140 P CB 1.339 33.068 31.700 0.048 0.000 0.864 141 T N 2.465 117.039 114.554 0.033 0.000 2.886 141 T HA 0.211 4.610 4.350 0.081 0.000 0.292 141 T C -0.212 174.357 174.700 -0.218 0.000 1.012 141 T CA -0.420 61.590 62.100 -0.151 0.000 0.982 141 T CB 0.747 69.367 68.868 -0.415 0.000 1.018 141 T HN 0.296 nan 8.240 nan 0.000 0.451 142 N N 2.331 120.908 118.700 -0.205 0.000 2.602 142 N HA 0.203 4.992 4.740 0.081 0.000 0.238 142 N C 0.028 175.457 175.510 -0.135 0.000 1.084 142 N CA -0.780 52.209 53.050 -0.101 0.000 0.952 142 N CB -0.313 38.144 38.487 -0.049 0.000 1.244 142 N HN 0.438 nan 8.380 nan 0.000 0.512 143 F N 1.456 121.444 119.950 0.063 0.000 2.748 143 F HA 0.158 4.733 4.527 0.080 0.000 0.299 143 F C 1.868 177.691 175.800 0.038 0.000 1.154 143 F CA 0.095 58.130 58.000 0.058 0.000 1.446 143 F CB 0.221 39.270 39.000 0.081 0.000 1.112 143 F HN 0.371 nan 8.300 nan 0.000 0.584 144 R N 0.163 120.762 120.500 0.165 0.000 2.235 144 R HA -0.071 4.317 4.340 0.081 0.000 0.213 144 R C 0.151 176.494 176.300 0.071 0.000 1.059 144 R CA 0.637 56.797 56.100 0.100 0.000 0.997 144 R CB -0.537 29.798 30.300 0.058 0.000 0.884 144 R HN -0.002 nan 8.270 nan 0.000 0.462 145 D N -0.822 119.612 120.400 0.057 0.000 2.479 145 D HA 0.167 4.855 4.640 0.081 0.000 0.247 145 D C 0.138 176.464 176.300 0.043 0.000 1.119 145 D CA -0.061 53.958 54.000 0.032 0.000 0.922 145 D CB 0.775 41.577 40.800 0.003 0.000 1.014 145 D HN -0.138 nan 8.370 nan 0.000 0.510 146 S N 1.858 117.600 115.700 0.070 0.000 2.365 146 S HA -0.217 4.302 4.470 0.081 0.000 0.225 146 S C 2.049 176.678 174.600 0.048 0.000 1.039 146 S CA 1.386 59.639 58.200 0.089 0.000 1.033 146 S CB -0.151 63.097 63.200 0.081 0.000 0.887 146 S HN 0.667 nan 8.310 nan 0.000 0.447 147 A N 1.537 124.372 122.820 0.024 0.000 1.883 147 A HA -0.006 4.362 4.320 0.081 0.000 0.217 147 A C 2.381 179.958 177.584 -0.012 0.000 1.186 147 A CA 1.903 53.944 52.037 0.007 0.000 0.624 147 A CB -1.520 17.481 19.000 0.002 0.000 0.822 147 A HN 0.540 nan 8.150 nan 0.000 0.444 148 G N -0.834 107.954 108.800 -0.020 0.000 2.422 148 G HA2 0.037 4.045 3.960 0.081 0.000 0.218 148 G HA3 0.037 4.045 3.960 0.081 0.000 0.218 148 G C 1.699 176.551 174.900 -0.079 0.000 1.146 148 G CA 1.416 46.490 45.100 -0.044 0.000 0.769 148 G HN 0.813 nan 8.290 nan 0.000 0.547 149 A N 0.572 123.337 122.820 -0.092 0.000 1.898 149 A HA 0.076 4.445 4.320 0.081 0.000 0.216 149 A C 2.440 179.950 177.584 -0.124 0.000 1.181 149 A CA 1.660 53.590 52.037 -0.178 0.000 0.620 149 A CB -0.349 18.550 19.000 -0.168 0.000 0.819 149 A HN 0.362 nan 8.150 nan 0.000 0.442 150 M N -0.845 118.729 119.600 -0.044 0.000 2.117 150 M HA -0.170 4.359 4.480 0.081 0.000 0.262 150 M C 2.339 178.599 176.300 -0.067 0.000 1.065 150 M CA 2.082 57.359 55.300 -0.039 0.000 1.114 150 M CB -0.317 32.280 32.600 -0.005 0.000 1.361 150 M HN 0.526 nan 8.290 nan 0.000 0.408 151 K N 0.476 120.841 120.400 -0.059 0.000 2.026 151 K HA -0.273 4.096 4.320 0.081 0.000 0.208 151 K C 2.025 178.580 176.600 -0.075 0.000 1.048 151 K CA 1.972 58.226 56.287 -0.056 0.000 0.929 151 K CB -0.244 32.230 32.500 -0.044 0.000 0.713 151 K HN 0.361 nan 8.250 nan 0.000 0.439 152 Q N 0.699 120.438 119.800 -0.101 0.000 2.045 152 Q HA -0.204 4.185 4.340 0.081 0.000 0.206 152 Q C 2.038 177.944 176.000 -0.157 0.000 0.991 152 Q CA 2.225 57.962 55.803 -0.110 0.000 0.851 152 Q CB -0.181 28.489 28.738 -0.113 0.000 0.911 152 Q HN 0.457 nan 8.270 nan 0.000 0.418 153 I N 0.908 121.288 120.570 -0.316 0.000 2.163 153 I HA -0.249 3.969 4.170 0.081 0.000 0.240 153 I C 2.107 178.152 176.117 -0.119 0.000 1.081 153 I CA 0.922 61.943 61.300 -0.465 0.000 1.353 153 I CB -0.522 37.109 38.000 -0.615 0.000 1.054 153 I HN 0.269 nan 8.210 nan 0.000 0.407 154 N N 0.997 119.648 118.700 -0.083 0.000 2.149 154 N HA -0.188 4.601 4.740 0.081 0.000 0.188 154 N C 1.420 176.919 175.510 -0.019 0.000 1.019 154 N CA 1.409 54.441 53.050 -0.030 0.000 0.857 154 N CB -0.453 38.016 38.487 -0.030 0.000 0.997 154 N HN 0.341 nan 8.380 nan 0.000 0.426 155 D N -0.356 120.030 120.400 -0.023 0.000 2.144 155 D HA -0.151 4.537 4.640 0.081 0.000 0.199 155 D C 1.801 178.097 176.300 -0.007 0.000 0.984 155 D CA 0.623 54.609 54.000 -0.024 0.000 0.834 155 D CB -0.316 40.468 40.800 -0.027 0.000 0.955 155 D HN 0.354 nan 8.370 nan 0.000 0.465 156 Y N 1.538 121.786 120.300 -0.086 0.000 2.163 156 Y HA -0.192 4.408 4.550 0.082 0.000 0.288 156 Y C 2.203 178.070 175.900 -0.055 0.000 1.136 156 Y CA 1.122 59.189 58.100 -0.055 0.000 1.147 156 Y CB -0.429 38.068 38.460 0.061 0.000 0.987 156 Y HN -0.226 nan 8.280 nan 0.000 0.509 157 V N 0.796 120.692 119.914 -0.030 0.000 2.343 157 V HA -0.343 3.826 4.120 0.081 0.000 0.247 157 V C 2.704 178.682 176.094 -0.194 0.000 1.051 157 V CA 1.855 64.086 62.300 -0.114 0.000 1.036 157 V CB -1.639 30.220 31.823 0.060 0.000 0.654 157 V HN 0.594 nan 8.190 nan 0.000 0.451 158 A N -0.141 122.602 122.820 -0.128 0.000 1.865 158 A HA -0.296 4.072 4.320 0.081 0.000 0.217 158 A C 2.348 179.809 177.584 -0.205 0.000 1.191 158 A CA 2.338 54.301 52.037 -0.124 0.000 0.623 158 A CB -0.603 18.348 19.000 -0.082 0.000 0.826 158 A HN 0.518 nan 8.150 nan 0.000 0.444 159 K N -0.958 119.301 120.400 -0.234 0.000 2.020 159 K HA -0.250 4.119 4.320 0.081 0.000 0.212 159 K C 2.097 178.448 176.600 -0.415 0.000 1.050 159 K CA 1.837 57.957 56.287 -0.278 0.000 0.929 159 K CB -0.209 32.149 32.500 -0.236 0.000 0.714 159 K HN 0.433 nan 8.250 nan 0.000 0.443 160 Q N -0.262 119.166 119.800 -0.621 0.000 2.291 160 Q HA -0.084 4.305 4.340 0.081 0.000 0.206 160 Q C 1.426 177.047 176.000 -0.632 0.000 0.976 160 Q CA 1.693 56.980 55.803 -0.859 0.000 0.875 160 Q CB -0.016 27.708 28.738 -1.690 0.000 0.927 160 Q HN 0.539 nan 8.270 nan 0.000 0.450 161 T N -2.918 111.397 114.554 -0.398 0.000 3.243 161 T HA 0.304 4.703 4.350 0.081 0.000 0.264 161 T C 0.001 174.536 174.700 -0.276 0.000 1.000 161 T CA -0.552 61.460 62.100 -0.145 0.000 0.901 161 T CB 0.153 69.058 68.868 0.061 0.000 1.083 161 T HN -0.075 nan 8.240 nan 0.000 0.559 162 K N 1.273 121.355 120.400 -0.530 0.000 3.078 162 K HA -0.153 4.215 4.320 0.081 0.000 0.261 162 K C 1.264 177.751 176.600 -0.190 0.000 0.947 162 K CA 0.902 56.918 56.287 -0.452 0.000 0.702 162 K CB -2.117 29.931 32.500 -0.754 0.000 1.318 162 K HN 1.043 nan 8.250 nan 0.000 0.473 163 G N -1.067 107.649 108.800 -0.140 0.000 2.148 163 G HA2 -0.393 3.616 3.960 0.081 0.000 0.254 163 G HA3 -0.393 3.616 3.960 0.081 0.000 0.254 163 G C 0.899 175.792 174.900 -0.012 0.000 0.981 163 G CA 0.601 45.659 45.100 -0.069 0.000 0.670 163 G HN 0.323 nan 8.290 nan 0.000 0.528 164 K N -0.920 119.500 120.400 0.033 0.000 2.211 164 K HA 0.239 4.608 4.320 0.081 0.000 0.201 164 K C 0.646 177.280 176.600 0.056 0.000 1.052 164 K CA 0.483 56.817 56.287 0.079 0.000 0.973 164 K CB 0.479 33.086 32.500 0.179 0.000 0.766 164 K HN 0.430 nan 8.250 nan 0.000 0.466 165 I N 1.756 122.350 120.570 0.040 0.000 2.405 165 I HA -0.014 4.204 4.170 0.081 0.000 0.280 165 I C 0.989 177.106 176.117 -0.000 0.000 1.027 165 I CA -0.344 60.972 61.300 0.027 0.000 1.161 165 I CB 1.452 39.476 38.000 0.039 0.000 1.300 165 I HN -0.221 nan 8.210 nan 0.000 0.463 166 V N 1.578 121.490 119.914 -0.004 0.000 2.374 166 V HA 0.214 4.383 4.120 0.081 0.000 0.241 166 V C 0.259 176.346 176.094 -0.013 0.000 1.034 166 V CA 0.991 63.283 62.300 -0.014 0.000 1.037 166 V CB -0.262 31.552 31.823 -0.014 0.000 0.682 166 V HN 0.506 nan 8.190 nan 0.000 0.463 167 D N 0.672 121.067 120.400 -0.009 0.000 2.483 167 D HA 0.382 5.071 4.640 0.081 0.000 0.281 167 D C 0.728 177.026 176.300 -0.003 0.000 1.174 167 D CA -0.354 53.641 54.000 -0.008 0.000 0.938 167 D CB 1.252 42.046 40.800 -0.009 0.000 1.002 167 D HN 0.187 nan 8.370 nan 0.000 0.501 168 L N 1.087 122.312 121.223 0.004 0.000 1.989 168 L HA -0.057 4.331 4.340 0.081 0.000 0.211 168 L C 0.131 177.010 176.870 0.016 0.000 1.071 168 L CA 1.831 56.680 54.840 0.014 0.000 0.749 168 L CB -0.036 42.044 42.059 0.034 0.000 0.890 168 L HN 0.183 nan 8.230 nan 0.000 0.431 169 L N -0.308 120.923 121.223 0.013 0.000 2.307 169 L HA 0.246 4.635 4.340 0.081 0.000 0.282 169 L C 0.989 177.865 176.870 0.010 0.000 1.051 169 L CA 0.062 54.912 54.840 0.017 0.000 0.804 169 L CB 0.917 42.990 42.059 0.024 0.000 1.197 169 L HN 0.051 nan 8.230 nan 0.000 0.431 170 K N 1.817 122.224 120.400 0.011 0.000 2.216 170 K HA 0.173 4.541 4.320 0.081 0.000 0.207 170 K C 0.080 176.687 176.600 0.012 0.000 1.041 170 K CA 0.817 57.108 56.287 0.007 0.000 0.966 170 K CB 0.283 32.785 32.500 0.003 0.000 0.955 170 K HN 0.557 nan 8.250 nan 0.000 0.468 171 N N 0.580 119.290 118.700 0.016 0.000 2.791 171 N HA 0.185 4.973 4.740 0.081 0.000 0.265 171 N C -1.716 173.811 175.510 0.028 0.000 1.580 171 N CA -0.295 52.767 53.050 0.020 0.000 0.809 171 N CB 0.959 39.454 38.487 0.014 0.000 1.178 171 N HN -0.059 nan 8.380 nan 0.000 0.499 172 L N 1.323 122.572 121.223 0.043 0.000 2.660 172 L HA 0.008 4.396 4.340 0.081 0.000 0.272 172 L C 0.608 177.511 176.870 0.056 0.000 1.194 172 L CA 0.342 55.219 54.840 0.062 0.000 0.945 172 L CB -0.189 41.938 42.059 0.115 0.000 1.212 172 L HN 0.435 nan 8.230 nan 0.000 0.490 173 D N 2.349 122.768 120.400 0.033 0.000 2.341 173 D HA -0.040 4.649 4.640 0.081 0.000 0.235 173 D C 0.907 177.233 176.300 0.044 0.000 1.265 173 D CA 0.724 54.740 54.000 0.027 0.000 0.888 173 D CB 0.995 41.801 40.800 0.010 0.000 1.192 173 D HN 0.660 nan 8.370 nan 0.000 0.462 174 S N 0.058 115.783 115.700 0.043 0.000 2.478 174 S HA -0.006 4.512 4.470 0.081 0.000 0.222 174 S C 1.127 175.758 174.600 0.051 0.000 1.008 174 S CA -0.097 58.136 58.200 0.057 0.000 0.928 174 S CB -0.090 63.136 63.200 0.043 0.000 0.781 174 S HN 0.460 nan 8.310 nan 0.000 0.518 175 N N 2.296 121.020 118.700 0.040 0.000 2.461 175 N HA 0.158 4.946 4.740 0.081 0.000 0.188 175 N C 0.335 175.866 175.510 0.035 0.000 1.134 175 N CA 0.076 53.163 53.050 0.063 0.000 0.878 175 N CB -0.190 38.353 38.487 0.093 0.000 0.972 175 N HN 0.307 nan 8.380 nan 0.000 0.456 176 A N 0.897 123.673 122.820 -0.073 0.000 2.545 176 A HA 0.205 4.573 4.320 0.081 0.000 0.253 176 A C 1.369 178.628 177.584 -0.542 0.000 1.074 176 A CA -0.065 51.772 52.037 -0.333 0.000 0.760 176 A CB 0.109 18.846 19.000 -0.439 0.000 1.005 176 A HN 0.142 nan 8.150 nan 0.000 0.506 177 V N 0.888 120.560 119.914 -0.403 0.000 3.548 177 V HA 0.515 4.683 4.120 0.081 0.000 0.279 177 V C 0.345 176.387 176.094 -0.086 0.000 1.446 177 V CA 0.452 62.678 62.300 -0.124 0.000 1.023 177 V CB -0.457 31.515 31.823 0.249 0.000 0.820 177 V HN 1.298 nan 8.190 nan 0.000 0.438 178 V N 0.569 120.337 119.914 -0.244 0.000 2.966 178 V HA 0.591 4.759 4.120 0.081 0.000 0.288 178 V C -2.216 174.045 176.094 0.278 0.000 1.380 178 V CA -0.431 61.959 62.300 0.149 0.000 0.966 178 V CB 2.341 34.221 31.823 0.094 0.000 1.115 178 V HN 0.295 nan 8.190 nan 0.000 0.436 179 I N 6.810 127.669 120.570 0.481 0.000 2.478 179 I HA 0.495 4.714 4.170 0.081 0.000 0.287 179 I C -0.321 176.116 176.117 0.532 0.000 1.042 179 I CA -0.487 61.093 61.300 0.465 0.000 1.067 179 I CB 1.960 40.193 38.000 0.387 0.000 1.233 179 I HN 0.701 nan 8.210 nan 0.000 0.431 180 M N 7.516 127.412 119.600 0.494 0.000 2.129 180 M HA 0.570 5.098 4.480 0.081 0.000 0.348 180 M C -1.719 174.793 176.300 0.353 0.000 1.116 180 M CA -0.388 55.169 55.300 0.429 0.000 1.022 180 M CB 1.240 34.121 32.600 0.468 0.000 1.599 180 M HN 0.343 nan 8.290 nan 0.000 0.449 181 V N 5.357 125.504 119.914 0.388 0.000 2.628 181 V HA 0.555 4.724 4.120 0.081 0.000 0.306 181 V C -0.405 175.880 176.094 0.318 0.000 1.045 181 V CA -0.860 61.669 62.300 0.382 0.000 0.905 181 V CB 2.017 34.169 31.823 0.549 0.000 0.997 181 V HN 0.910 nan 8.190 nan 0.000 0.436 182 N N 2.674 121.527 118.700 0.256 0.000 2.249 182 N HA 0.480 5.268 4.740 0.081 0.000 0.296 182 N C -1.782 173.838 175.510 0.183 0.000 1.051 182 N CA -0.278 52.852 53.050 0.133 0.000 0.815 182 N CB 2.720 41.247 38.487 0.067 0.000 1.487 182 N HN 0.673 nan 8.380 nan 0.000 0.475 183 Y N 1.576 121.975 120.300 0.166 0.000 2.576 183 Y HA 0.776 5.374 4.550 0.081 0.000 0.346 183 Y C -1.215 174.764 175.900 0.132 0.000 1.018 183 Y CA -1.264 56.915 58.100 0.131 0.000 1.050 183 Y CB 1.301 39.814 38.460 0.089 0.000 1.280 183 Y HN 0.386 nan 8.280 nan 0.000 0.474 184 I N 3.031 123.824 120.570 0.373 0.000 2.571 184 I HA 0.549 4.768 4.170 0.081 0.000 0.289 184 I C -2.316 174.015 176.117 0.358 0.000 1.115 184 I CA -0.881 60.596 61.300 0.294 0.000 1.045 184 I CB 1.583 39.677 38.000 0.155 0.000 1.238 184 I HN 0.739 nan 8.210 nan 0.000 0.424 185 F N 8.615 128.687 119.950 0.202 0.000 2.529 185 F HA 0.657 5.232 4.527 0.080 0.000 0.320 185 F C -1.961 173.912 175.800 0.121 0.000 1.118 185 F CA -0.790 57.287 58.000 0.128 0.000 0.915 185 F CB 1.709 40.746 39.000 0.063 0.000 1.161 185 F HN 0.351 nan 8.300 nan 0.000 0.445 186 F N 6.879 126.233 119.950 -0.994 0.000 2.585 186 F HA 0.530 5.104 4.527 0.079 0.000 0.319 186 F C -1.670 173.554 175.800 -0.960 0.000 1.165 186 F CA -0.495 57.031 58.000 -0.791 0.000 0.949 186 F CB 1.219 39.930 39.000 -0.482 0.000 1.218 186 F HN 0.513 nan 8.300 nan 0.000 0.453 187 K N 5.288 124.821 120.400 -1.444 0.000 2.482 187 K HA 0.894 5.263 4.320 0.081 0.000 0.251 187 K C -2.050 173.772 176.600 -1.296 0.000 0.936 187 K CA -0.709 54.900 56.287 -1.131 0.000 0.791 187 K CB 1.944 34.135 32.500 -0.514 0.000 1.213 187 K HN 0.860 nan 8.250 nan 0.000 0.428 188 A N 3.601 125.739 122.820 -1.136 0.000 2.566 188 A HA 0.447 4.815 4.320 0.081 0.000 0.297 188 A C -1.604 175.717 177.584 -0.438 0.000 1.059 188 A CA -0.962 50.602 52.037 -0.789 0.000 0.691 188 A CB 1.266 19.649 19.000 -1.027 0.000 1.282 188 A HN 0.690 nan 8.150 nan 0.000 0.401 189 K N 0.811 121.123 120.400 -0.146 0.000 2.118 189 K HA 0.363 4.731 4.320 0.081 0.000 0.264 189 K C -0.800 175.886 176.600 0.143 0.000 1.000 189 K CA -0.211 56.053 56.287 -0.037 0.000 0.929 189 K CB 0.951 33.484 32.500 0.055 0.000 1.021 189 K HN 0.678 nan 8.250 nan 0.000 0.463 190 W N 1.253 122.724 121.300 0.285 0.000 2.112 190 W HA -0.024 4.678 4.660 0.069 0.000 0.349 190 W C 1.752 178.348 176.519 0.128 0.000 1.289 190 W CA 0.022 57.502 57.345 0.224 0.000 1.256 190 W CB 0.297 29.811 29.460 0.090 0.000 1.148 190 W HN 0.751 nan 8.180 nan 0.000 0.590 191 E N -0.135 120.292 120.200 0.378 0.000 2.077 191 E HA -0.146 4.252 4.350 0.081 0.000 0.193 191 E C -0.064 176.611 176.600 0.124 0.000 0.989 191 E CA 1.065 57.583 56.400 0.197 0.000 0.800 191 E CB 0.134 29.912 29.700 0.130 0.000 0.746 191 E HN 0.281 nan 8.360 nan 0.000 0.452 192 T N 0.766 115.371 114.554 0.085 0.000 2.881 192 T HA 0.190 4.589 4.350 0.081 0.000 0.291 192 T C -0.338 174.324 174.700 -0.064 0.000 0.990 192 T CA -0.497 61.591 62.100 -0.021 0.000 0.976 192 T CB 1.677 70.464 68.868 -0.135 0.000 0.970 192 T HN 0.221 nan 8.240 nan 0.000 0.438 193 S N 2.675 118.393 115.700 0.030 0.000 2.632 193 S HA 0.581 5.099 4.470 0.081 0.000 0.254 193 S C -0.311 174.186 174.600 -0.172 0.000 1.291 193 S CA -0.388 57.865 58.200 0.089 0.000 0.974 193 S CB 0.030 63.344 63.200 0.190 0.000 1.016 193 S HN 0.434 nan 8.310 nan 0.000 0.579 194 F N 0.760 120.748 119.950 0.064 0.000 2.492 194 F HA 0.398 4.979 4.527 0.091 0.000 0.327 194 F C 0.838 176.651 175.800 0.022 0.000 1.079 194 F CA -1.016 56.977 58.000 -0.011 0.000 0.967 194 F CB 1.173 40.139 39.000 -0.057 0.000 1.169 194 F HN 0.607 nan 8.300 nan 0.000 0.472 195 N N 2.552 121.365 118.700 0.188 0.000 2.427 195 N HA -0.103 4.686 4.740 0.081 0.000 0.269 195 N C 1.268 176.881 175.510 0.171 0.000 1.235 195 N CA 0.423 53.562 53.050 0.149 0.000 0.934 195 N CB 0.123 38.672 38.487 0.103 0.000 1.121 195 N HN 0.694 nan 8.380 nan 0.000 0.480 196 H N 4.276 123.415 119.070 0.116 0.000 2.394 196 H HA -0.122 4.439 4.556 0.009 0.000 0.297 196 H C 0.633 176.003 175.328 0.070 0.000 1.113 196 H CA 1.713 57.818 56.048 0.095 0.000 1.277 196 H CB 0.600 30.410 29.762 0.080 0.000 1.370 196 H HN 0.611 nan 8.280 nan 0.000 0.506 197 K N -0.671 119.862 120.400 0.222 0.000 2.487 197 K HA 0.054 4.423 4.320 0.081 0.000 0.192 197 K C 1.749 178.414 176.600 0.109 0.000 1.027 197 K CA 0.454 56.828 56.287 0.145 0.000 1.054 197 K CB 0.419 32.980 32.500 0.101 0.000 0.824 197 K HN 0.180 nan 8.250 nan 0.000 0.510 198 G N 0.900 109.764 108.800 0.107 0.000 3.042 198 G HA2 -0.032 3.977 3.960 0.081 0.000 0.212 198 G HA3 -0.032 3.977 3.960 0.081 0.000 0.212 198 G C 0.125 175.075 174.900 0.083 0.000 1.166 198 G CA -0.128 45.027 45.100 0.091 0.000 0.767 198 G HN 0.074 nan 8.290 nan 0.000 0.546 199 T N 1.961 116.555 114.554 0.067 0.000 2.771 199 T HA 0.516 4.914 4.350 0.081 0.000 0.291 199 T C -0.437 174.296 174.700 0.054 0.000 0.954 199 T CA -0.260 61.864 62.100 0.039 0.000 1.045 199 T CB 1.673 70.535 68.868 -0.011 0.000 0.917 199 T HN 0.096 nan 8.240 nan 0.000 0.484 200 Q N 1.562 121.394 119.800 0.054 0.000 2.451 200 Q HA 0.438 4.827 4.340 0.081 0.000 0.281 200 Q C -0.645 175.373 176.000 0.031 0.000 1.099 200 Q CA -1.049 54.781 55.803 0.045 0.000 0.806 200 Q CB 1.844 30.610 28.738 0.048 0.000 1.419 200 Q HN 0.610 nan 8.270 nan 0.000 0.427 201 E N 1.217 121.430 120.200 0.022 0.000 2.366 201 E HA 0.121 4.519 4.350 0.081 0.000 0.266 201 E C -1.081 175.526 176.600 0.011 0.000 1.015 201 E CA 0.491 56.899 56.400 0.013 0.000 0.906 201 E CB 0.597 30.302 29.700 0.008 0.000 0.979 201 E HN 0.364 nan 8.360 nan 0.000 0.443 202 Q N 2.703 122.512 119.800 0.015 0.000 2.379 202 Q HA 0.250 4.639 4.340 0.081 0.000 0.278 202 Q C -1.447 174.567 176.000 0.023 0.000 1.068 202 Q CA -1.014 54.797 55.803 0.012 0.000 0.816 202 Q CB 1.321 30.066 28.738 0.011 0.000 1.387 202 Q HN 0.491 nan 8.270 nan 0.000 0.413 203 D N 1.836 122.235 120.400 -0.002 0.000 2.424 203 D HA 0.130 4.819 4.640 0.081 0.000 0.244 203 D C -1.125 175.168 176.300 -0.011 0.000 1.134 203 D CA 0.730 54.687 54.000 -0.071 0.000 0.881 203 D CB 0.402 41.094 40.800 -0.180 0.000 1.191 203 D HN 0.285 nan 8.370 nan 0.000 0.445 204 F N 2.619 122.428 119.950 -0.234 0.000 2.507 204 F HA 0.256 4.833 4.527 0.084 0.000 0.328 204 F C -1.179 174.487 175.800 -0.224 0.000 1.136 204 F CA -0.962 56.969 58.000 -0.116 0.000 0.930 204 F CB 0.865 39.827 39.000 -0.063 0.000 1.166 204 F HN 0.141 nan 8.300 nan 0.000 0.436 205 Y N 6.346 126.442 120.300 -0.341 0.000 2.595 205 Y HA 0.258 4.858 4.550 0.083 0.000 0.347 205 Y C 1.002 176.804 175.900 -0.164 0.000 1.025 205 Y CA -0.519 57.469 58.100 -0.187 0.000 1.295 205 Y CB 0.557 38.899 38.460 -0.196 0.000 1.147 205 Y HN 0.456 nan 8.280 nan 0.000 0.515 206 V N 1.150 121.165 119.914 0.168 0.000 2.295 206 V HA -0.166 4.002 4.120 0.081 0.000 0.246 206 V C 1.170 177.337 176.094 0.121 0.000 1.049 206 V CA 2.089 64.519 62.300 0.215 0.000 1.024 206 V CB -0.597 31.342 31.823 0.193 0.000 0.648 206 V HN 0.823 nan 8.190 nan 0.000 0.447 207 T N -3.731 110.888 114.554 0.109 0.000 2.864 207 T HA 0.345 4.744 4.350 0.081 0.000 0.289 207 T C 0.967 175.743 174.700 0.126 0.000 1.082 207 T CA 0.152 62.305 62.100 0.088 0.000 1.009 207 T CB 1.602 70.511 68.868 0.069 0.000 1.234 207 T HN 0.206 nan 8.240 nan 0.000 0.526 208 S N -0.294 115.460 115.700 0.091 0.000 2.442 208 S HA -0.080 4.438 4.470 0.081 0.000 0.236 208 S C 1.160 175.855 174.600 0.158 0.000 1.007 208 S CA 0.805 59.073 58.200 0.113 0.000 0.965 208 S CB -0.493 62.724 63.200 0.029 0.000 0.773 208 S HN 0.692 nan 8.310 nan 0.000 0.504 209 E N 0.722 120.983 120.200 0.102 0.000 2.413 209 E HA 0.169 4.567 4.350 0.081 0.000 0.203 209 E C -0.119 176.513 176.600 0.054 0.000 0.957 209 E CA 0.378 56.823 56.400 0.076 0.000 0.950 209 E CB 0.372 30.102 29.700 0.049 0.000 0.957 209 E HN 0.401 nan 8.360 nan 0.000 0.497 210 T N 1.724 116.312 114.554 0.057 0.000 2.832 210 T HA 0.350 4.748 4.350 0.081 0.000 0.313 210 T C -0.510 174.196 174.700 0.011 0.000 1.035 210 T CA -0.131 61.989 62.100 0.034 0.000 0.950 210 T CB 1.291 70.187 68.868 0.047 0.000 0.984 210 T HN -0.178 nan 8.240 nan 0.000 0.486 211 V N 5.057 124.936 119.914 -0.059 0.000 2.555 211 V HA 0.856 5.025 4.120 0.081 0.000 0.302 211 V C -0.757 175.273 176.094 -0.107 0.000 1.038 211 V CA -0.515 61.676 62.300 -0.182 0.000 0.887 211 V CB 1.899 33.449 31.823 -0.455 0.000 0.991 211 V HN 0.576 nan 8.190 nan 0.000 0.434 212 V N 7.274 127.153 119.914 -0.059 0.000 2.876 212 V HA 0.709 4.878 4.120 0.081 0.000 0.312 212 V C -0.474 175.608 176.094 -0.020 0.000 1.085 212 V CA -0.934 61.349 62.300 -0.029 0.000 0.945 212 V CB 2.337 34.157 31.823 -0.005 0.000 1.017 212 V HN 0.964 nan 8.190 nan 0.000 0.428 213 R N 3.169 123.651 120.500 -0.030 0.000 2.390 213 R HA 0.595 4.984 4.340 0.081 0.000 0.291 213 R C -0.589 175.700 176.300 -0.018 0.000 1.070 213 R CA -0.013 56.075 56.100 -0.019 0.000 1.014 213 R CB 1.315 31.603 30.300 -0.021 0.000 1.007 213 R HN 0.819 nan 8.270 nan 0.000 0.466 214 V N -0.305 119.607 119.914 -0.004 0.000 3.049 214 V HA 0.598 4.766 4.120 0.081 0.000 0.309 214 V C -2.625 173.465 176.094 -0.006 0.000 1.148 214 V CA -2.547 59.736 62.300 -0.029 0.000 0.990 214 V CB 2.659 34.430 31.823 -0.085 0.000 1.039 214 V HN 0.590 nan 8.190 nan 0.000 0.430 215 P HA 0.281 nan 4.420 nan 0.000 0.276 215 P C -0.803 176.490 177.300 -0.013 0.000 1.264 215 P CA 0.001 63.096 63.100 -0.008 0.000 0.769 215 P CB 1.039 32.730 31.700 -0.015 0.000 0.840 216 M N 5.548 125.154 119.600 0.009 0.000 2.084 216 M HA 0.284 4.812 4.480 0.081 0.000 0.351 216 M C -0.149 176.146 176.300 -0.007 0.000 1.240 216 M CA -0.326 54.988 55.300 0.022 0.000 1.083 216 M CB 0.188 32.833 32.600 0.074 0.000 1.593 216 M HN 0.262 nan 8.290 nan 0.000 0.463 217 M N 2.877 122.398 119.600 -0.131 0.000 2.228 217 M HA 0.477 5.006 4.480 0.081 0.000 0.326 217 M C 0.052 176.252 176.300 -0.167 0.000 1.122 217 M CA -0.242 54.895 55.300 -0.272 0.000 1.161 217 M CB 1.183 33.332 32.600 -0.751 0.000 1.437 217 M HN 0.828 nan 8.290 nan 0.000 0.465 218 S N 1.539 117.198 115.700 -0.069 0.000 2.570 218 S HA 0.847 5.366 4.470 0.081 0.000 0.270 218 S C -1.052 173.627 174.600 0.131 0.000 1.149 218 S CA -1.088 57.058 58.200 -0.090 0.000 0.837 218 S CB 2.826 65.919 63.200 -0.179 0.000 1.124 218 S HN 0.883 nan 8.310 nan 0.000 0.465 219 R N 0.736 121.231 120.500 -0.009 0.000 4.167 219 R HA 0.197 4.585 4.340 0.081 0.000 0.253 219 R C -1.984 174.318 176.300 0.003 0.000 1.057 219 R CA -0.103 56.009 56.100 0.020 0.000 1.305 219 R CB 1.112 31.409 30.300 -0.004 0.000 1.245 219 R HN 0.895 nan 8.270 nan 0.000 0.550 220 E N 3.082 123.250 120.200 -0.054 0.000 2.227 220 E HA 0.280 4.678 4.350 0.081 0.000 0.282 220 E C -1.127 175.397 176.600 -0.127 0.000 1.015 220 E CA -0.197 56.175 56.400 -0.048 0.000 0.823 220 E CB 1.217 30.880 29.700 -0.061 0.000 1.081 220 E HN 0.554 nan 8.360 nan 0.000 0.396 221 D N 2.084 122.353 120.400 -0.219 0.000 2.893 221 D HA 0.032 4.721 4.640 0.081 0.000 0.346 221 D C -1.764 174.202 176.300 -0.557 0.000 1.402 221 D CA -0.539 53.197 54.000 -0.440 0.000 0.815 221 D CB 0.798 41.231 40.800 -0.611 0.000 1.403 221 D HN 0.249 nan 8.370 nan 0.000 0.484 222 Q N 0.511 119.981 119.800 -0.550 0.000 2.296 222 Q HA 0.523 4.912 4.340 0.081 0.000 0.257 222 Q C -1.417 174.250 176.000 -0.555 0.000 0.942 222 Q CA 0.073 55.630 55.803 -0.410 0.000 0.939 222 Q CB 0.481 29.053 28.738 -0.276 0.000 1.198 222 Q HN 0.323 nan 8.270 nan 0.000 0.429 223 Y N 0.592 120.807 120.300 -0.141 0.000 2.570 223 Y HA 0.327 4.924 4.550 0.079 0.000 0.345 223 Y C -0.549 175.260 175.900 -0.151 0.000 1.014 223 Y CA -1.006 57.018 58.100 -0.127 0.000 1.063 223 Y CB 1.398 39.817 38.460 -0.069 0.000 1.272 223 Y HN 0.565 nan 8.280 nan 0.000 0.477 224 H N 1.232 120.301 119.070 -0.001 0.000 3.089 224 H HA 0.113 4.717 4.556 0.080 0.000 0.262 224 H C -0.878 174.416 175.328 -0.057 0.000 1.160 224 H CA 0.224 56.167 56.048 -0.175 0.000 1.482 224 H CB -0.190 29.183 29.762 -0.648 0.000 1.511 224 H HN 0.508 nan 8.280 nan 0.000 0.483 225 Y N 3.837 124.220 120.300 0.138 0.000 2.408 225 Y HA 0.502 5.100 4.550 0.080 0.000 0.324 225 Y C -0.866 175.255 175.900 0.368 0.000 1.302 225 Y CA -1.151 57.073 58.100 0.206 0.000 1.384 225 Y CB 0.975 39.501 38.460 0.110 0.000 1.367 225 Y HN 0.468 nan 8.280 nan 0.000 0.525 226 L N 5.019 125.799 121.223 -0.738 0.000 2.735 226 L HA 0.337 4.726 4.340 0.081 0.000 0.258 226 L C -2.410 173.936 176.870 -0.873 0.000 0.920 226 L CA -0.517 53.973 54.840 -0.584 0.000 0.958 226 L CB 1.558 43.334 42.059 -0.472 0.000 1.499 226 L HN 0.805 nan 8.230 nan 0.000 0.441 227 L N 5.081 126.012 121.223 -0.487 0.000 2.353 227 L HA 0.413 4.802 4.340 0.081 0.000 0.270 227 L C -0.759 176.029 176.870 -0.137 0.000 1.003 227 L CA -0.326 54.336 54.840 -0.297 0.000 0.862 227 L CB 1.156 43.156 42.059 -0.098 0.000 1.221 227 L HN 0.637 nan 8.230 nan 0.000 0.430 228 D N 4.282 124.620 120.400 -0.104 0.000 2.380 228 D HA 0.138 4.827 4.640 0.081 0.000 0.230 228 D C 0.939 177.261 176.300 0.036 0.000 1.154 228 D CA -0.182 53.845 54.000 0.045 0.000 0.859 228 D CB 1.093 42.064 40.800 0.284 0.000 1.045 228 D HN 0.521 nan 8.370 nan 0.000 0.495 229 R N 2.662 123.175 120.500 0.022 0.000 2.236 229 R HA 0.034 4.422 4.340 0.081 0.000 0.208 229 R C 1.514 177.824 176.300 0.016 0.000 1.036 229 R CA 0.300 56.410 56.100 0.016 0.000 1.001 229 R CB 0.332 30.639 30.300 0.011 0.000 0.896 229 R HN 0.410 nan 8.270 nan 0.000 0.464 230 N N 0.348 119.059 118.700 0.019 0.000 2.182 230 N HA -0.057 4.731 4.740 0.081 0.000 0.186 230 N C 1.511 177.025 175.510 0.008 0.000 1.036 230 N CA 1.057 54.109 53.050 0.004 0.000 0.850 230 N CB 0.014 38.492 38.487 -0.015 0.000 1.010 230 N HN 0.028 nan 8.380 nan 0.000 0.432 231 L N 1.035 122.274 121.223 0.027 0.000 2.291 231 L HA 0.058 4.446 4.340 0.081 0.000 0.214 231 L C 0.702 177.601 176.870 0.048 0.000 1.120 231 L CA 0.670 55.530 54.840 0.033 0.000 0.799 231 L CB -0.517 41.585 42.059 0.072 0.000 0.925 231 L HN 0.100 nan 8.230 nan 0.000 0.446 232 S N -1.082 114.648 115.700 0.049 0.000 4.012 232 S HA -0.131 4.388 4.470 0.081 0.000 0.494 232 S C -0.223 174.398 174.600 0.035 0.000 0.810 232 S CA 0.030 58.250 58.200 0.033 0.000 1.309 232 S CB -1.677 61.535 63.200 0.021 0.000 0.822 232 S HN 0.649 nan 8.310 nan 0.000 0.644 233 C N 1.864 121.180 119.300 0.027 0.000 3.275 233 C HA 0.841 5.350 4.460 0.081 0.000 0.340 233 C C -0.752 174.188 174.990 -0.082 0.000 1.366 233 C CA -1.200 57.817 59.018 -0.002 0.000 1.227 233 C CB 1.514 29.273 27.740 0.032 0.000 1.512 233 C HN 0.808 nan 8.230 nan 0.000 0.461 234 R N 0.808 121.246 120.500 -0.104 0.000 2.562 234 R HA 0.800 5.188 4.340 0.081 0.000 0.298 234 R C -1.353 174.802 176.300 -0.241 0.000 0.961 234 R CA -0.523 55.465 56.100 -0.187 0.000 0.881 234 R CB 2.188 32.501 30.300 0.022 0.000 1.159 234 R HN 0.675 nan 8.270 nan 0.000 0.450 235 V N 3.404 123.074 119.914 -0.407 0.000 2.540 235 V HA 0.450 4.619 4.120 0.081 0.000 0.302 235 V C -0.202 175.900 176.094 0.014 0.000 1.035 235 V CA -0.894 61.224 62.300 -0.303 0.000 0.873 235 V CB 1.852 33.236 31.823 -0.732 0.000 0.992 235 V HN 0.477 nan 8.190 nan 0.000 0.428 236 V N 1.648 121.621 119.914 0.098 0.000 2.555 236 V HA 0.904 5.073 4.120 0.081 0.000 0.302 236 V C 0.558 176.663 176.094 0.019 0.000 1.038 236 V CA -0.582 61.782 62.300 0.106 0.000 0.887 236 V CB 1.624 33.477 31.823 0.050 0.000 0.991 236 V HN 0.961 nan 8.190 nan 0.000 0.434 237 G N 2.059 110.770 108.800 -0.149 0.000 2.370 237 G HA2 0.592 4.600 3.960 0.081 0.000 0.317 237 G HA3 0.592 4.600 3.960 0.081 0.000 0.317 237 G C -1.037 173.847 174.900 -0.025 0.000 1.162 237 G CA -0.510 44.462 45.100 -0.213 0.000 0.922 237 G HN 0.673 nan 8.290 nan 0.000 0.454 238 V N 5.721 125.635 119.914 -0.001 0.000 2.349 238 V HA 0.386 4.554 4.120 0.081 0.000 0.284 238 V C -1.898 174.212 176.094 0.026 0.000 1.014 238 V CA -1.523 60.791 62.300 0.023 0.000 0.826 238 V CB 1.914 33.668 31.823 -0.115 0.000 1.009 238 V HN 0.688 nan 8.190 nan 0.000 0.431 239 P HA 0.291 nan 4.420 nan 0.000 0.274 239 P C -1.381 176.017 177.300 0.162 0.000 1.237 239 P CA -0.177 62.976 63.100 0.088 0.000 0.793 239 P CB 1.081 32.842 31.700 0.101 0.000 0.977 240 Y N -1.020 119.484 120.300 0.341 0.000 2.534 240 Y HA 0.242 4.838 4.550 0.077 0.000 0.329 240 Y C 1.434 177.458 175.900 0.207 0.000 1.154 240 Y CA -0.523 57.769 58.100 0.319 0.000 1.192 240 Y CB 0.950 39.623 38.460 0.355 0.000 1.275 240 Y HN 0.288 nan 8.280 nan 0.000 0.491 241 Q N 1.863 121.890 119.800 0.379 0.000 2.489 241 Q HA 0.387 4.776 4.340 0.081 0.000 0.231 241 Q C 0.075 176.149 176.000 0.124 0.000 1.273 241 Q CA 0.450 56.375 55.803 0.204 0.000 0.898 241 Q CB -0.378 28.465 28.738 0.176 0.000 1.545 241 Q HN 0.945 nan 8.270 nan 0.000 0.538 242 G N 2.360 111.135 108.800 -0.042 0.000 2.293 242 G HA2 -0.141 3.867 3.960 0.081 0.000 0.282 242 G HA3 -0.141 3.867 3.960 0.081 0.000 0.282 242 G C -1.155 173.550 174.900 -0.325 0.000 1.299 242 G CA -1.044 43.768 45.100 -0.480 0.000 1.018 242 G HN 0.512 nan 8.290 nan 0.000 0.478 243 N N 1.563 119.939 118.700 -0.541 0.000 2.589 243 N HA 0.616 5.405 4.740 0.081 0.000 0.232 243 N C -0.214 175.415 175.510 0.198 0.000 1.015 243 N CA 0.607 53.604 53.050 -0.088 0.000 0.931 243 N CB 1.251 39.691 38.487 -0.077 0.000 1.150 243 N HN 1.600 nan 8.380 nan 0.000 0.512 244 A N 1.283 124.314 122.820 0.350 0.000 2.573 244 A HA 0.422 4.791 4.320 0.081 0.000 0.312 244 A C -0.868 177.063 177.584 0.577 0.000 1.041 244 A CA -0.654 51.677 52.037 0.491 0.000 0.880 244 A CB 0.668 20.111 19.000 0.738 0.000 1.249 244 A HN 0.237 nan 8.150 nan 0.000 0.385 245 T N 1.531 116.287 114.554 0.336 0.000 2.863 245 T HA 0.759 5.157 4.350 0.081 0.000 0.285 245 T C 0.157 174.941 174.700 0.140 0.000 1.009 245 T CA 0.247 62.456 62.100 0.181 0.000 0.989 245 T CB 1.780 70.687 68.868 0.065 0.000 1.004 245 T HN 1.755 nan 8.240 nan 0.000 0.455 246 A N 3.107 125.936 122.820 0.015 0.000 2.290 246 A HA 0.769 5.137 4.320 0.081 0.000 0.310 246 A C -0.564 176.883 177.584 -0.228 0.000 1.202 246 A CA -0.613 51.377 52.037 -0.078 0.000 0.837 246 A CB 0.135 19.112 19.000 -0.038 0.000 1.139 246 A HN 0.813 nan 8.150 nan 0.000 0.509 247 L N 2.404 123.478 121.223 -0.248 0.000 2.305 247 L HA 0.476 4.864 4.340 0.081 0.000 0.284 247 L C -1.284 175.432 176.870 -0.257 0.000 1.013 247 L CA -0.100 54.660 54.840 -0.133 0.000 0.819 247 L CB 1.212 43.311 42.059 0.067 0.000 1.227 247 L HN 0.681 nan 8.230 nan 0.000 0.417 248 F N 3.926 123.920 119.950 0.073 0.000 2.402 248 F HA 0.432 5.011 4.527 0.086 0.000 0.355 248 F C 0.010 175.802 175.800 -0.013 0.000 1.123 248 F CA -0.679 57.355 58.000 0.056 0.000 1.021 248 F CB 1.531 40.557 39.000 0.044 0.000 1.160 248 F HN 0.241 nan 8.300 nan 0.000 0.451 249 I N 4.898 125.559 120.570 0.151 0.000 2.315 249 I HA 0.218 4.437 4.170 0.081 0.000 0.291 249 I C -0.655 175.499 176.117 0.063 0.000 1.006 249 I CA -0.462 60.852 61.300 0.022 0.000 1.265 249 I CB 1.298 39.312 38.000 0.023 0.000 1.387 249 I HN 0.350 nan 8.210 nan 0.000 0.475 250 L N 10.390 131.626 121.223 0.021 0.000 2.301 250 L HA 0.640 5.029 4.340 0.081 0.000 0.278 250 L C -2.402 174.477 176.870 0.015 0.000 1.022 250 L CA -1.887 52.970 54.840 0.029 0.000 0.854 250 L CB 0.703 42.777 42.059 0.026 0.000 1.226 250 L HN 0.317 nan 8.230 nan 0.000 0.429 251 P HA 0.169 nan 4.420 nan 0.000 0.275 251 P C -0.504 176.803 177.300 0.011 0.000 1.227 251 P CA -0.218 62.901 63.100 0.031 0.000 0.781 251 P CB 0.904 32.635 31.700 0.050 0.000 0.906 252 S N 1.920 117.625 115.700 0.009 0.000 2.576 252 S HA 0.020 4.538 4.470 0.081 0.000 0.272 252 S C 0.482 175.074 174.600 -0.013 0.000 1.352 252 S CA -0.710 57.488 58.200 -0.004 0.000 1.021 252 S CB -0.139 63.061 63.200 -0.000 0.000 0.887 252 S HN 0.534 nan 8.310 nan 0.000 0.542 253 E N 0.684 120.866 120.200 -0.031 0.000 2.868 253 E HA 0.125 4.523 4.350 0.081 0.000 0.246 253 E C 1.150 177.736 176.600 -0.022 0.000 0.962 253 E CA 0.737 57.112 56.400 -0.041 0.000 0.955 253 E CB -1.228 28.436 29.700 -0.061 0.000 0.903 253 E HN 1.469 nan 8.360 nan 0.000 0.524 254 G N 3.287 112.079 108.800 -0.014 0.000 2.157 254 G HA2 -0.329 3.680 3.960 0.081 0.000 0.248 254 G HA3 -0.329 3.680 3.960 0.081 0.000 0.248 254 G C 0.747 175.653 174.900 0.010 0.000 0.979 254 G CA 0.497 45.597 45.100 -0.001 0.000 0.650 254 G HN 0.454 nan 8.290 nan 0.000 0.529 255 K N -0.853 119.556 120.400 0.014 0.000 2.374 255 K HA 0.487 4.855 4.320 0.081 0.000 0.202 255 K C 1.981 178.605 176.600 0.040 0.000 1.040 255 K CA 0.473 56.774 56.287 0.024 0.000 1.085 255 K CB -0.007 32.505 32.500 0.020 0.000 0.873 255 K HN 0.279 nan 8.250 nan 0.000 0.539 256 M N 0.880 120.509 119.600 0.048 0.000 2.113 256 M HA -0.289 4.239 4.480 0.081 0.000 0.255 256 M C 1.787 178.136 176.300 0.082 0.000 1.073 256 M CA 1.939 57.282 55.300 0.073 0.000 1.091 256 M CB -0.352 32.298 32.600 0.084 0.000 1.309 256 M HN 0.112 nan 8.290 nan 0.000 0.407 257 Q N 0.081 119.924 119.800 0.071 0.000 2.077 257 Q HA -0.274 4.114 4.340 0.081 0.000 0.206 257 Q C 2.184 178.218 176.000 0.057 0.000 0.989 257 Q CA 2.441 58.286 55.803 0.071 0.000 0.853 257 Q CB -0.659 28.110 28.738 0.052 0.000 0.907 257 Q HN 0.840 nan 8.270 nan 0.000 0.418 258 Q N -0.190 119.634 119.800 0.040 0.000 2.030 258 Q HA -0.151 4.238 4.340 0.081 0.000 0.204 258 Q C 2.078 178.091 176.000 0.021 0.000 0.986 258 Q CA 2.314 58.132 55.803 0.025 0.000 0.843 258 Q CB -0.164 28.586 28.738 0.019 0.000 0.904 258 Q HN 0.337 nan 8.270 nan 0.000 0.420 259 V N -0.679 119.258 119.914 0.037 0.000 2.407 259 V HA -0.230 3.938 4.120 0.081 0.000 0.248 259 V C 1.682 177.781 176.094 0.008 0.000 1.055 259 V CA 2.249 64.571 62.300 0.036 0.000 1.049 259 V CB -0.530 31.348 31.823 0.091 0.000 0.662 259 V HN 0.390 nan 8.190 nan 0.000 0.455 260 E N 0.593 120.823 120.200 0.049 0.000 2.085 260 E HA -0.204 4.195 4.350 0.081 0.000 0.194 260 E C 2.088 178.720 176.600 0.053 0.000 0.994 260 E CA 1.600 58.047 56.400 0.078 0.000 0.801 260 E CB -0.235 29.595 29.700 0.216 0.000 0.743 260 E HN 0.662 nan 8.360 nan 0.000 0.453 261 N N 0.137 118.858 118.700 0.035 0.000 2.188 261 N HA -0.085 4.704 4.740 0.081 0.000 0.184 261 N C 1.763 177.241 175.510 -0.053 0.000 1.018 261 N CA 1.165 54.222 53.050 0.011 0.000 0.858 261 N CB -0.378 38.115 38.487 0.010 0.000 0.989 261 N HN 0.181 nan 8.380 nan 0.000 0.426 262 G N 0.575 109.321 108.800 -0.091 0.000 2.744 262 G HA2 0.064 4.072 3.960 0.081 0.000 0.211 262 G HA3 0.064 4.072 3.960 0.081 0.000 0.211 262 G C 0.546 175.252 174.900 -0.324 0.000 1.143 262 G CA -0.230 44.768 45.100 -0.171 0.000 0.788 262 G HN 0.156 nan 8.290 nan 0.000 0.534 263 L N 1.941 122.949 121.223 -0.357 0.000 2.490 263 L HA 0.353 4.742 4.340 0.081 0.000 0.274 263 L C 0.548 176.895 176.870 -0.871 0.000 1.201 263 L CA 0.087 54.494 54.840 -0.721 0.000 0.869 263 L CB 0.670 42.371 42.059 -0.595 0.000 1.123 263 L HN 0.295 nan 8.230 nan 0.000 0.484 264 S N 0.333 115.263 115.700 -1.283 0.000 2.595 264 S HA 0.181 4.699 4.470 0.081 0.000 0.270 264 S C 0.115 174.385 174.600 -0.551 0.000 1.145 264 S CA -0.865 56.893 58.200 -0.736 0.000 0.825 264 S CB 1.592 64.583 63.200 -0.348 0.000 1.107 264 S HN 0.541 nan 8.310 nan 0.000 0.461 265 E N 1.013 121.220 120.200 0.012 0.000 2.110 265 E HA -0.020 4.378 4.350 0.081 0.000 0.193 265 E C 1.367 177.928 176.600 -0.066 0.000 0.988 265 E CA 1.720 58.193 56.400 0.121 0.000 0.804 265 E CB -0.207 29.580 29.700 0.145 0.000 0.745 265 E HN 0.579 nan 8.360 nan 0.000 0.458 266 K N -0.657 119.667 120.400 -0.127 0.000 2.057 266 K HA -0.045 4.324 4.320 0.081 0.000 0.207 266 K C 2.207 178.650 176.600 -0.262 0.000 1.049 266 K CA 1.689 57.883 56.287 -0.155 0.000 0.931 266 K CB -0.828 31.588 32.500 -0.139 0.000 0.714 266 K HN 0.084 nan 8.250 nan 0.000 0.440 267 T N 1.382 115.680 114.554 -0.426 0.000 2.684 267 T HA -0.132 4.267 4.350 0.081 0.000 0.267 267 T C 1.638 175.909 174.700 -0.714 0.000 1.036 267 T CA 1.293 62.977 62.100 -0.693 0.000 1.148 267 T CB -0.326 67.958 68.868 -0.973 0.000 0.863 267 T HN 0.079 nan 8.240 nan 0.000 0.436 268 L N 1.304 122.221 121.223 -0.509 0.000 2.042 268 L HA -0.074 4.314 4.340 0.081 0.000 0.210 268 L C 2.439 179.280 176.870 -0.047 0.000 1.076 268 L CA 1.722 56.458 54.840 -0.175 0.000 0.749 268 L CB -0.439 41.634 42.059 0.024 0.000 0.893 268 L HN 0.108 nan 8.230 nan 0.000 0.432 269 R N -0.405 120.048 120.500 -0.079 0.000 2.073 269 R HA -0.201 4.187 4.340 0.081 0.000 0.234 269 R C 2.356 178.631 176.300 -0.043 0.000 1.134 269 R CA 1.729 57.810 56.100 -0.032 0.000 0.952 269 R CB -0.475 29.802 30.300 -0.038 0.000 0.850 269 R HN 0.399 nan 8.270 nan 0.000 0.433 270 K N 0.259 120.595 120.400 -0.108 0.000 2.020 270 K HA -0.208 4.160 4.320 0.081 0.000 0.212 270 K C 1.900 178.484 176.600 -0.027 0.000 1.050 270 K CA 1.655 57.886 56.287 -0.093 0.000 0.929 270 K CB -0.154 32.243 32.500 -0.171 0.000 0.714 270 K HN 0.153 nan 8.250 nan 0.000 0.443 271 W N 1.122 122.271 121.300 -0.253 0.000 2.321 271 W HA -0.194 4.515 4.660 0.082 0.000 0.306 271 W C 1.982 178.137 176.519 -0.608 0.000 1.217 271 W CA 0.534 57.604 57.345 -0.459 0.000 1.257 271 W CB -0.845 28.346 29.460 -0.449 0.000 1.145 271 W HN 0.190 nan 8.180 nan 0.000 0.509 272 L N 0.844 122.046 121.223 -0.036 0.000 2.042 272 L HA -0.201 4.187 4.340 0.081 0.000 0.210 272 L C 2.220 179.157 176.870 0.112 0.000 1.076 272 L CA 2.395 57.283 54.840 0.081 0.000 0.749 272 L CB -1.424 40.713 42.059 0.130 0.000 0.893 272 L HN 0.199 nan 8.230 nan 0.000 0.432 273 K N -1.870 118.560 120.400 0.050 0.000 2.379 273 K HA -0.042 4.326 4.320 0.081 0.000 0.194 273 K C 1.930 178.574 176.600 0.073 0.000 1.031 273 K CA 0.298 56.632 56.287 0.079 0.000 1.037 273 K CB -0.073 32.458 32.500 0.052 0.000 0.824 273 K HN 0.115 nan 8.250 nan 0.000 0.516 274 M N 0.896 120.496 119.600 0.000 0.000 2.374 274 M HA 0.099 4.628 4.480 0.081 0.000 0.264 274 M C -0.285 176.049 176.300 0.057 0.000 1.067 274 M CA 0.844 56.137 55.300 -0.012 0.000 1.103 274 M CB 0.072 32.627 32.600 -0.075 0.000 1.402 274 M HN 0.066 nan 8.290 nan 0.000 0.444 275 F N 2.420 122.421 119.950 0.084 0.000 2.590 275 F HA -0.036 4.540 4.527 0.081 0.000 0.389 275 F C 0.675 176.606 175.800 0.219 0.000 1.049 275 F CA 0.165 58.248 58.000 0.139 0.000 1.199 275 F CB 0.241 39.323 39.000 0.137 0.000 1.058 275 F HN -0.052 nan 8.300 nan 0.000 0.556 276 K N 6.238 126.893 120.400 0.425 0.000 2.443 276 K HA 0.286 4.654 4.320 0.081 0.000 0.252 276 K C -0.955 175.718 176.600 0.121 0.000 0.933 276 K CA -0.780 55.645 56.287 0.230 0.000 0.792 276 K CB 1.611 34.210 32.500 0.165 0.000 1.185 276 K HN 0.548 nan 8.250 nan 0.000 0.425 277 K N 2.780 123.125 120.400 -0.091 0.000 2.382 277 K HA 0.110 4.478 4.320 0.081 0.000 0.275 277 K C 0.154 176.726 176.600 -0.047 0.000 1.009 277 K CA 0.144 56.316 56.287 -0.192 0.000 0.970 277 K CB 0.748 33.055 32.500 -0.321 0.000 0.934 277 K HN 0.496 nan 8.250 nan 0.000 0.479 278 R N 1.895 122.379 120.500 -0.027 0.000 2.668 278 R HA 0.055 4.443 4.340 0.081 0.000 0.272 278 R C -1.377 174.887 176.300 -0.059 0.000 1.019 278 R CA -0.824 55.260 56.100 -0.026 0.000 0.894 278 R CB 1.674 31.971 30.300 -0.005 0.000 1.228 278 R HN 0.480 nan 8.270 nan 0.000 0.460 279 Q N 3.056 122.811 119.800 -0.075 0.000 2.262 279 Q HA 0.263 4.651 4.340 0.081 0.000 0.272 279 Q C -1.582 174.381 176.000 -0.062 0.000 1.076 279 Q CA 0.364 56.119 55.803 -0.080 0.000 0.905 279 Q CB 0.429 29.123 28.738 -0.072 0.000 1.182 279 Q HN 0.406 nan 8.270 nan 0.000 0.390 280 L N 3.378 124.599 121.223 -0.003 0.000 2.401 280 L HA 0.444 4.833 4.340 0.081 0.000 0.266 280 L C -0.813 176.106 176.870 0.082 0.000 0.991 280 L CA -0.243 54.626 54.840 0.048 0.000 0.818 280 L CB 2.429 44.591 42.059 0.170 0.000 1.321 280 L HN 0.730 nan 8.230 nan 0.000 0.413 281 E N 3.183 123.386 120.200 0.005 0.000 2.167 281 E HA 0.261 4.660 4.350 0.081 0.000 0.247 281 E C -1.193 175.297 176.600 -0.184 0.000 0.961 281 E CA -0.767 55.593 56.400 -0.066 0.000 0.797 281 E CB 0.747 30.435 29.700 -0.020 0.000 1.182 281 E HN 0.425 nan 8.360 nan 0.000 0.437 282 L N 4.316 125.431 121.223 -0.181 0.000 2.367 282 L HA 0.200 4.588 4.340 0.081 0.000 0.275 282 L C -1.532 175.079 176.870 -0.432 0.000 1.129 282 L CA 0.173 54.849 54.840 -0.273 0.000 0.839 282 L CB 0.157 41.951 42.059 -0.442 0.000 1.133 282 L HN 0.336 nan 8.230 nan 0.000 0.453 283 Y N 6.034 126.291 120.300 -0.073 0.000 2.376 283 Y HA 0.563 5.157 4.550 0.073 0.000 0.326 283 Y C -0.612 175.204 175.900 -0.140 0.000 0.970 283 Y CA -0.607 57.447 58.100 -0.076 0.000 1.248 283 Y CB 1.580 40.014 38.460 -0.044 0.000 1.117 283 Y HN 0.500 nan 8.280 nan 0.000 0.476 284 L N 7.527 128.675 121.223 -0.125 0.000 2.362 284 L HA 0.728 5.117 4.340 0.081 0.000 0.275 284 L C -2.702 174.061 176.870 -0.179 0.000 0.998 284 L CA -2.589 52.102 54.840 -0.248 0.000 0.820 284 L CB 1.942 43.711 42.059 -0.483 0.000 1.270 284 L HN 0.240 nan 8.230 nan 0.000 0.415 285 P HA 0.118 nan 4.420 nan 0.000 0.279 285 P C -1.333 176.016 177.300 0.082 0.000 1.239 285 P CA -0.543 62.555 63.100 -0.004 0.000 0.789 285 P CB 0.944 32.650 31.700 0.011 0.000 0.933 286 K N 4.089 124.491 120.400 0.002 0.000 2.379 286 K HA 0.264 4.633 4.320 0.081 0.000 0.284 286 K C -0.571 176.089 176.600 0.101 0.000 1.044 286 K CA -0.048 56.231 56.287 -0.013 0.000 0.974 286 K CB -0.145 32.307 32.500 -0.080 0.000 0.962 286 K HN 0.505 nan 8.250 nan 0.000 0.474 287 F N -0.279 119.627 119.950 -0.073 0.000 2.715 287 F HA 0.573 5.146 4.527 0.077 0.000 0.318 287 F C -1.160 174.605 175.800 -0.057 0.000 1.141 287 F CA -1.072 56.879 58.000 -0.083 0.000 0.950 287 F CB 1.645 40.582 39.000 -0.106 0.000 1.374 287 F HN 0.301 nan 8.300 nan 0.000 0.477 288 S N 1.586 117.327 115.700 0.069 0.000 2.592 288 S HA 0.769 5.288 4.470 0.081 0.000 0.275 288 S C -1.239 173.398 174.600 0.061 0.000 1.169 288 S CA -0.488 57.684 58.200 -0.046 0.000 0.958 288 S CB 0.791 63.945 63.200 -0.076 0.000 1.095 288 S HN 1.180 nan 8.310 nan 0.000 0.471 289 I N 1.258 121.832 120.570 0.006 0.000 3.279 289 I HA 0.940 5.158 4.170 0.081 0.000 0.315 289 I C -1.303 174.788 176.117 -0.043 0.000 1.187 289 I CA -1.200 60.108 61.300 0.015 0.000 0.953 289 I CB 2.261 40.311 38.000 0.083 0.000 1.279 289 I HN 0.779 nan 8.210 nan 0.000 0.465 290 E N 0.771 121.013 120.200 0.069 0.000 2.401 290 E HA 0.731 5.129 4.350 0.081 0.000 0.280 290 E C -1.476 175.236 176.600 0.186 0.000 1.039 290 E CA -1.138 55.356 56.400 0.156 0.000 0.814 290 E CB 1.883 31.633 29.700 0.082 0.000 1.275 290 E HN 1.029 nan 8.360 nan 0.000 0.448 291 G N 0.239 109.160 108.800 0.201 0.000 2.667 291 G HA2 0.574 4.582 3.960 0.081 0.000 0.298 291 G HA3 0.574 4.582 3.960 0.081 0.000 0.298 291 G C -1.296 173.371 174.900 -0.387 0.000 1.377 291 G CA -0.778 44.264 45.100 -0.096 0.000 0.964 291 G HN 0.338 nan 8.290 nan 0.000 0.493 292 S N 0.037 115.273 115.700 -0.774 0.000 2.594 292 S HA 0.725 5.243 4.470 0.081 0.000 0.296 292 S C -1.536 172.595 174.600 -0.782 0.000 1.124 292 S CA -0.377 57.510 58.200 -0.521 0.000 1.011 292 S CB 0.949 64.006 63.200 -0.238 0.000 1.016 292 S HN 0.504 nan 8.310 nan 0.000 0.485 293 Y N 0.587 120.934 120.300 0.079 0.000 2.534 293 Y HA 0.444 5.042 4.550 0.081 0.000 0.345 293 Y C -0.222 175.689 175.900 0.019 0.000 1.031 293 Y CA -1.188 56.929 58.100 0.028 0.000 1.022 293 Y CB 1.260 39.718 38.460 -0.004 0.000 1.292 293 Y HN 0.325 nan 8.280 nan 0.000 0.459 294 Q N 3.256 123.127 119.800 0.118 0.000 2.465 294 Q HA 0.306 4.695 4.340 0.081 0.000 0.237 294 Q C 0.686 176.667 176.000 -0.031 0.000 1.051 294 Q CA -0.048 55.770 55.803 0.026 0.000 0.874 294 Q CB 1.292 30.019 28.738 -0.018 0.000 1.207 294 Q HN 0.900 nan 8.270 nan 0.000 0.508 295 L N 1.436 122.645 121.223 -0.023 0.000 2.191 295 L HA -0.210 4.178 4.340 0.081 0.000 0.212 295 L C 2.234 178.892 176.870 -0.354 0.000 1.103 295 L CA 1.058 55.832 54.840 -0.110 0.000 0.769 295 L CB -0.213 41.843 42.059 -0.005 0.000 0.908 295 L HN 0.552 nan 8.230 nan 0.000 0.438 296 E N 0.552 120.426 120.200 -0.543 0.000 2.331 296 E HA -0.232 4.166 4.350 0.081 0.000 0.199 296 E C 1.377 177.543 176.600 -0.724 0.000 1.008 296 E CA 1.094 56.750 56.400 -1.240 0.000 0.843 296 E CB -0.130 29.078 29.700 -0.820 0.000 0.761 296 E HN 0.402 nan 8.360 nan 0.000 0.507 297 K N 0.758 120.933 120.400 -0.375 0.000 2.284 297 K HA 0.055 4.424 4.320 0.081 0.000 0.198 297 K C 2.242 178.730 176.600 -0.186 0.000 1.048 297 K CA 1.076 57.227 56.287 -0.225 0.000 0.987 297 K CB 0.253 32.672 32.500 -0.134 0.000 0.800 297 K HN 0.271 nan 8.250 nan 0.000 0.486 298 V N -1.747 118.048 119.914 -0.197 0.000 3.263 298 V HA 0.105 4.273 4.120 0.081 0.000 0.248 298 V C 1.843 177.859 176.094 -0.130 0.000 1.145 298 V CA 0.414 62.617 62.300 -0.163 0.000 1.107 298 V CB -0.423 31.281 31.823 -0.199 0.000 0.797 298 V HN 0.023 nan 8.190 nan 0.000 0.467 299 L N 0.959 122.109 121.223 -0.121 0.000 2.191 299 L HA 0.023 4.411 4.340 0.081 0.000 0.212 299 L C -0.073 176.835 176.870 0.064 0.000 1.103 299 L CA 1.539 56.392 54.840 0.022 0.000 0.769 299 L CB -1.609 40.550 42.059 0.167 0.000 0.908 299 L HN 0.379 nan 8.230 nan 0.000 0.438 300 P HA -0.058 nan 4.420 nan 0.000 0.234 300 P C 1.203 178.518 177.300 0.025 0.000 1.167 300 P CA 0.946 64.077 63.100 0.052 0.000 0.763 300 P CB 0.155 31.874 31.700 0.031 0.000 0.835 301 S N -0.237 115.460 115.700 -0.004 0.000 2.522 301 S HA 0.110 4.628 4.470 0.081 0.000 0.227 301 S C 1.459 176.062 174.600 0.004 0.000 0.986 301 S CA 0.504 58.695 58.200 -0.015 0.000 0.929 301 S CB -0.280 62.890 63.200 -0.050 0.000 0.769 301 S HN 0.193 nan 8.310 nan 0.000 0.529 302 L N 0.334 121.577 121.223 0.033 0.000 2.857 302 L HA 0.321 4.709 4.340 0.081 0.000 0.249 302 L C 1.458 178.381 176.870 0.089 0.000 1.172 302 L CA 0.350 55.231 54.840 0.070 0.000 0.980 302 L CB -0.524 41.609 42.059 0.123 0.000 1.299 302 L HN 0.450 nan 8.230 nan 0.000 0.535 303 G N 1.379 110.221 108.800 0.070 0.000 2.159 303 G HA2 -0.281 3.728 3.960 0.081 0.000 0.256 303 G HA3 -0.281 3.728 3.960 0.081 0.000 0.256 303 G C 0.262 175.212 174.900 0.084 0.000 0.977 303 G CA -0.162 44.977 45.100 0.066 0.000 0.652 303 G HN 0.342 nan 8.290 nan 0.000 0.531 304 I N 2.536 123.180 120.570 0.125 0.000 2.313 304 I HA 0.354 4.573 4.170 0.081 0.000 0.286 304 I C 1.349 177.617 176.117 0.252 0.000 1.091 304 I CA 0.315 61.713 61.300 0.163 0.000 1.216 304 I CB 1.001 39.131 38.000 0.216 0.000 1.434 304 I HN 0.246 nan 8.210 nan 0.000 0.487 305 S N 2.018 117.826 115.700 0.180 0.000 2.830 305 S HA 0.065 4.584 4.470 0.081 0.000 0.249 305 S C 1.382 176.092 174.600 0.183 0.000 1.084 305 S CA -0.159 58.172 58.200 0.218 0.000 0.852 305 S CB -0.061 63.211 63.200 0.119 0.000 0.802 305 S HN 0.467 nan 8.310 nan 0.000 0.481 306 N N 2.648 121.398 118.700 0.082 0.000 2.007 306 N HA -0.107 4.681 4.740 0.081 0.000 0.197 306 N C 1.805 177.310 175.510 -0.007 0.000 1.050 306 N CA 1.618 54.698 53.050 0.050 0.000 0.856 306 N CB -1.165 37.332 38.487 0.018 0.000 1.050 306 N HN 0.264 nan 8.380 nan 0.000 0.423 307 V N 0.022 119.855 119.914 -0.135 0.000 2.511 307 V HA -0.256 3.913 4.120 0.081 0.000 0.257 307 V C 0.987 176.860 176.094 -0.368 0.000 1.088 307 V CA 1.689 63.810 62.300 -0.299 0.000 1.098 307 V CB -0.593 30.938 31.823 -0.487 0.000 0.674 307 V HN 0.277 nan 8.190 nan 0.000 0.470 308 F N 0.386 120.318 119.950 -0.029 0.000 2.797 308 F HA 0.215 4.791 4.527 0.081 0.000 0.302 308 F C 1.127 176.907 175.800 -0.033 0.000 1.130 308 F CA 0.368 58.341 58.000 -0.045 0.000 1.387 308 F CB -0.432 38.547 39.000 -0.036 0.000 1.107 308 F HN 0.132 nan 8.300 nan 0.000 0.577 309 T N -1.641 112.975 114.554 0.103 0.000 2.940 309 T HA 0.176 4.575 4.350 0.081 0.000 0.288 309 T C 1.176 175.858 174.700 -0.030 0.000 1.045 309 T CA -0.244 61.894 62.100 0.063 0.000 1.018 309 T CB 1.632 70.588 68.868 0.146 0.000 1.151 309 T HN 0.028 nan 8.240 nan 0.000 0.529 310 S N 0.015 115.634 115.700 -0.136 0.000 2.547 310 S HA -0.115 4.404 4.470 0.081 0.000 0.235 310 S C 1.028 175.473 174.600 -0.259 0.000 0.980 310 S CA 0.621 58.695 58.200 -0.209 0.000 0.941 310 S CB -0.516 62.529 63.200 -0.259 0.000 0.763 310 S HN 0.695 nan 8.310 nan 0.000 0.532 311 H N 1.341 120.403 119.070 -0.013 0.000 2.526 311 H HA 0.510 5.115 4.556 0.081 0.000 0.274 311 H C 1.168 176.477 175.328 -0.032 0.000 0.999 311 H CA 0.230 56.268 56.048 -0.017 0.000 1.157 311 H CB -0.455 29.302 29.762 -0.008 0.000 1.407 311 H HN 0.545 nan 8.280 nan 0.000 0.568 312 A N 1.285 124.121 122.820 0.026 0.000 2.448 312 A HA 0.058 4.427 4.320 0.081 0.000 0.239 312 A C 0.187 177.749 177.584 -0.036 0.000 1.080 312 A CA -0.031 51.993 52.037 -0.021 0.000 0.779 312 A CB 0.241 19.201 19.000 -0.067 0.000 1.026 312 A HN 0.220 nan 8.150 nan 0.000 0.499 313 D N 1.550 121.920 120.400 -0.050 0.000 2.432 313 D HA 0.403 5.092 4.640 0.081 0.000 0.265 313 D C -0.545 175.704 176.300 -0.086 0.000 1.160 313 D CA -0.106 53.858 54.000 -0.059 0.000 0.911 313 D CB 0.090 40.865 40.800 -0.042 0.000 1.052 313 D HN 0.338 nan 8.370 nan 0.000 0.508 314 L N 2.554 123.708 121.223 -0.114 0.000 3.141 314 L HA 0.116 4.505 4.340 0.081 0.000 0.267 314 L C 1.832 178.577 176.870 -0.209 0.000 1.281 314 L CA -0.167 54.578 54.840 -0.159 0.000 1.037 314 L CB 0.285 42.261 42.059 -0.138 0.000 1.407 314 L HN 0.243 nan 8.230 nan 0.000 0.566 315 S N -1.231 114.375 115.700 -0.157 0.000 2.469 315 S HA -0.118 4.401 4.470 0.081 0.000 0.238 315 S C 1.909 176.411 174.600 -0.162 0.000 0.998 315 S CA 1.001 59.111 58.200 -0.149 0.000 0.957 315 S CB -0.325 62.817 63.200 -0.096 0.000 0.764 315 S HN 0.510 nan 8.310 nan 0.000 0.514 316 G N 2.037 110.732 108.800 -0.175 0.000 2.572 316 G HA2 0.109 4.118 3.960 0.081 0.000 0.216 316 G HA3 0.109 4.118 3.960 0.081 0.000 0.216 316 G C 1.358 176.106 174.900 -0.254 0.000 1.133 316 G CA 0.624 45.632 45.100 -0.154 0.000 0.791 316 G HN 0.753 nan 8.290 nan 0.000 0.538 317 I N -1.352 118.938 120.570 -0.466 0.000 2.731 317 I HA 0.313 4.532 4.170 0.081 0.000 0.260 317 I C 0.873 176.727 176.117 -0.440 0.000 1.138 317 I CA 0.514 61.369 61.300 -0.742 0.000 1.461 317 I CB 0.245 37.572 38.000 -1.122 0.000 1.128 317 I HN 0.134 nan 8.210 nan 0.000 0.438 318 S N -0.594 114.873 115.700 -0.389 0.000 2.607 318 S HA 0.390 4.908 4.470 0.081 0.000 0.273 318 S C -0.136 174.267 174.600 -0.329 0.000 1.148 318 S CA -0.830 57.129 58.200 -0.402 0.000 0.833 318 S CB 1.751 64.643 63.200 -0.513 0.000 1.130 318 S HN 0.196 nan 8.310 nan 0.000 0.470 319 N N 0.060 118.550 118.700 -0.350 0.000 2.439 319 N HA 0.005 4.794 4.740 0.081 0.000 0.176 319 N C 0.138 175.631 175.510 -0.028 0.000 1.029 319 N CA 0.611 53.581 53.050 -0.134 0.000 0.886 319 N CB -0.262 38.216 38.487 -0.014 0.000 1.057 319 N HN 0.775 nan 8.380 nan 0.000 0.437 320 H N 0.577 119.645 119.070 -0.003 0.000 3.761 320 H HA 0.123 4.728 4.556 0.081 0.000 0.261 320 H C 0.730 176.025 175.328 -0.054 0.000 1.143 320 H CA -0.092 55.989 56.048 0.055 0.000 1.239 320 H CB -1.244 28.647 29.762 0.215 0.000 1.344 320 H HN -0.058 nan 8.280 nan 0.000 0.733 321 S N 0.440 116.105 115.700 -0.058 0.000 2.548 321 S HA -0.128 4.390 4.470 0.081 0.000 0.266 321 S C 1.221 175.705 174.600 -0.194 0.000 1.374 321 S CA 1.359 59.460 58.200 -0.164 0.000 0.997 321 S CB 0.455 63.590 63.200 -0.107 0.000 0.855 321 S HN 0.916 nan 8.310 nan 0.000 0.534 322 N N -1.124 117.435 118.700 -0.235 0.000 2.459 322 N HA -0.153 4.636 4.740 0.081 0.000 0.252 322 N C -0.474 174.884 175.510 -0.253 0.000 1.651 322 N CA 0.400 53.323 53.050 -0.212 0.000 3.277 322 N CB -1.134 37.190 38.487 -0.271 0.000 1.520 322 N HN 0.690 nan 8.380 nan 0.000 1.135 323 I N 2.843 123.148 120.570 -0.441 0.000 3.331 323 I HA -0.138 4.081 4.170 0.081 0.000 0.355 323 I C 0.167 176.195 176.117 -0.149 0.000 1.130 323 I CA 1.185 62.286 61.300 -0.332 0.000 1.538 323 I CB -0.736 37.035 38.000 -0.381 0.000 1.241 323 I HN 0.627 nan 8.210 nan 0.000 0.494 324 Q N 5.043 124.799 119.800 -0.073 0.000 2.943 324 Q HA 0.752 5.141 4.340 0.081 0.000 0.328 324 Q C -1.751 174.213 176.000 -0.060 0.000 0.934 324 Q CA -1.167 54.603 55.803 -0.054 0.000 0.782 324 Q CB 1.701 30.403 28.738 -0.061 0.000 1.470 324 Q HN 0.530 nan 8.270 nan 0.000 0.503 325 V N 2.703 122.534 119.914 -0.138 0.000 2.328 325 V HA 0.140 4.308 4.120 0.081 0.000 0.278 325 V C 0.841 176.915 176.094 -0.032 0.000 1.021 325 V CA 0.294 62.447 62.300 -0.245 0.000 0.838 325 V CB 0.899 32.491 31.823 -0.385 0.000 0.999 325 V HN 0.934 nan 8.190 nan 0.000 0.447 326 S N 4.378 120.041 115.700 -0.061 0.000 2.336 326 S HA -0.034 4.484 4.470 0.081 0.000 0.214 326 S C 0.535 175.152 174.600 0.028 0.000 1.032 326 S CA 0.768 58.963 58.200 -0.007 0.000 1.001 326 S CB -0.103 63.081 63.200 -0.027 0.000 0.953 326 S HN 0.897 nan 8.310 nan 0.000 0.430 327 E N -0.271 119.932 120.200 0.005 0.000 2.446 327 E HA 0.636 5.034 4.350 0.081 0.000 0.276 327 E C -1.335 175.291 176.600 0.043 0.000 0.969 327 E CA -1.115 55.295 56.400 0.017 0.000 0.800 327 E CB 1.541 31.235 29.700 -0.009 0.000 1.341 327 E HN 0.277 nan 8.360 nan 0.000 0.460 328 M N 2.492 122.126 119.600 0.056 0.000 1.956 328 M HA 0.257 4.785 4.480 0.081 0.000 0.256 328 M C -1.928 174.431 176.300 0.098 0.000 0.869 328 M CA -0.587 54.775 55.300 0.103 0.000 0.886 328 M CB 1.289 34.016 32.600 0.211 0.000 1.739 328 M HN 0.416 nan 8.290 nan 0.000 0.381 329 V N 2.749 122.720 119.914 0.096 0.000 2.614 329 V HA 0.268 4.437 4.120 0.081 0.000 0.291 329 V C -0.363 175.843 176.094 0.187 0.000 1.049 329 V CA -0.251 62.117 62.300 0.113 0.000 1.038 329 V CB 0.820 32.685 31.823 0.070 0.000 0.980 329 V HN 0.724 nan 8.190 nan 0.000 0.481 330 H N 3.648 122.788 119.070 0.117 0.000 2.572 330 H HA 0.684 5.288 4.556 0.081 0.000 0.359 330 H C -0.672 174.741 175.328 0.142 0.000 1.134 330 H CA -0.712 55.433 56.048 0.162 0.000 1.187 330 H CB 1.577 31.476 29.762 0.229 0.000 1.597 330 H HN 0.668 nan 8.280 nan 0.000 0.524 331 K N 3.310 123.455 120.400 -0.425 0.000 2.513 331 K HA 0.765 5.133 4.320 0.081 0.000 0.251 331 K C -1.988 174.473 176.600 -0.231 0.000 0.939 331 K CA -0.769 55.389 56.287 -0.215 0.000 0.793 331 K CB 1.625 34.075 32.500 -0.084 0.000 1.241 331 K HN 0.678 nan 8.250 nan 0.000 0.431 332 A N 2.417 125.258 122.820 0.034 0.000 2.486 332 A HA 0.740 5.108 4.320 0.081 0.000 0.300 332 A C -1.291 176.566 177.584 0.455 0.000 1.048 332 A CA -0.675 51.504 52.037 0.237 0.000 0.696 332 A CB 1.470 20.619 19.000 0.247 0.000 1.278 332 A HN 0.561 nan 8.150 nan 0.000 0.405 333 V N -0.650 119.533 119.914 0.449 0.000 3.007 333 V HA 0.954 5.123 4.120 0.081 0.000 0.311 333 V C -0.965 175.200 176.094 0.118 0.000 1.120 333 V CA -0.764 61.674 62.300 0.230 0.000 0.980 333 V CB 1.108 32.995 31.823 0.106 0.000 1.033 333 V HN 1.807 nan 8.190 nan 0.000 0.429 334 V N 2.025 121.787 119.914 -0.253 0.000 2.932 334 V HA 0.729 4.897 4.120 0.081 0.000 0.307 334 V C -1.101 174.832 176.094 -0.267 0.000 1.147 334 V CA -0.108 62.002 62.300 -0.315 0.000 0.951 334 V CB 2.317 33.691 31.823 -0.749 0.000 1.031 334 V HN 1.168 nan 8.190 nan 0.000 0.426 335 E N 3.844 123.910 120.200 -0.223 0.000 2.224 335 E HA 0.691 5.090 4.350 0.081 0.000 0.265 335 E C -1.624 174.801 176.600 -0.291 0.000 0.878 335 E CA -0.580 55.674 56.400 -0.243 0.000 0.759 335 E CB 2.550 32.165 29.700 -0.141 0.000 1.164 335 E HN 0.503 nan 8.360 nan 0.000 0.414 336 V N 3.924 123.570 119.914 -0.447 0.000 2.447 336 V HA 0.244 4.413 4.120 0.081 0.000 0.292 336 V C -0.737 175.257 176.094 -0.165 0.000 1.021 336 V CA -0.627 61.475 62.300 -0.329 0.000 0.850 336 V CB 1.240 32.627 31.823 -0.727 0.000 1.005 336 V HN 0.766 nan 8.190 nan 0.000 0.426 337 D N 2.892 123.309 120.400 0.029 0.000 2.723 337 D HA 0.359 5.048 4.640 0.081 0.000 0.247 337 D C 0.902 177.329 176.300 0.212 0.000 1.134 337 D CA -0.557 53.466 54.000 0.039 0.000 1.099 337 D CB 0.661 41.465 40.800 0.008 0.000 1.287 337 D HN 0.286 nan 8.370 nan 0.000 0.634 338 E N -0.239 120.025 120.200 0.107 0.000 2.358 338 E HA -0.024 4.375 4.350 0.081 0.000 0.195 338 E C 1.300 178.230 176.600 0.550 0.000 1.010 338 E CA 0.529 57.106 56.400 0.296 0.000 0.856 338 E CB -0.248 29.449 29.700 -0.004 0.000 0.795 338 E HN 0.286 nan 8.360 nan 0.000 0.504 339 S N 0.028 115.952 115.700 0.373 0.000 2.404 339 S HA 0.259 4.777 4.470 0.081 0.000 0.223 339 S C 1.056 175.780 174.600 0.207 0.000 1.040 339 S CA 0.752 59.133 58.200 0.303 0.000 0.957 339 S CB 0.481 63.770 63.200 0.148 0.000 0.826 339 S HN 0.574 nan 8.310 nan 0.000 0.491 340 G N -0.335 108.437 108.800 -0.046 0.000 2.539 340 G HA2 0.422 4.430 3.960 0.081 0.000 0.138 340 G HA3 0.422 4.430 3.960 0.081 0.000 0.138 340 G C -1.488 173.119 174.900 -0.489 0.000 1.148 340 G CA -0.286 44.350 45.100 -0.772 0.000 1.057 340 G HN 0.143 nan 8.290 nan 0.000 0.511 341 T N -0.122 114.156 114.554 -0.460 0.000 2.916 341 T HA 0.697 5.095 4.350 0.081 0.000 0.305 341 T C -0.967 173.555 174.700 -0.298 0.000 1.119 341 T CA -0.533 61.425 62.100 -0.238 0.000 1.008 341 T CB 2.394 71.253 68.868 -0.015 0.000 1.129 341 T HN 0.675 nan 8.240 nan 0.000 0.480 342 R N 1.199 121.585 120.500 -0.190 0.000 2.476 342 R HA 0.785 5.173 4.340 0.081 0.000 0.305 342 R C -1.598 174.632 176.300 -0.117 0.000 0.965 342 R CA -0.431 55.529 56.100 -0.234 0.000 0.867 342 R CB 1.002 31.199 30.300 -0.173 0.000 1.176 342 R HN 0.814 nan 8.270 nan 0.000 0.447 343 A N 2.679 125.434 122.820 -0.108 0.000 2.486 343 A HA 0.909 5.277 4.320 0.081 0.000 0.300 343 A C -1.571 175.997 177.584 -0.026 0.000 1.048 343 A CA -0.241 51.825 52.037 0.049 0.000 0.696 343 A CB 1.942 21.077 19.000 0.225 0.000 1.278 343 A HN 0.896 nan 8.150 nan 0.000 0.405 344 A N 0.096 122.993 122.820 0.128 0.000 2.609 344 A HA 1.077 5.445 4.320 0.081 0.000 0.291 344 A C -0.553 177.144 177.584 0.189 0.000 1.096 344 A CA -0.015 52.120 52.037 0.164 0.000 0.684 344 A CB 1.129 20.289 19.000 0.266 0.000 1.282 344 A HN 2.757 nan 8.150 nan 0.000 0.412 345 A N -0.792 122.125 122.820 0.162 0.000 2.601 345 A HA 1.006 5.375 4.320 0.081 0.000 0.291 345 A C -0.690 176.944 177.584 0.084 0.000 1.075 345 A CA 0.091 52.168 52.037 0.066 0.000 0.671 345 A CB 0.710 19.733 19.000 0.038 0.000 1.277 345 A HN 2.680 nan 8.150 nan 0.000 0.417 346 A N -0.006 122.792 122.820 -0.036 0.000 2.539 346 A HA 0.908 5.276 4.320 0.081 0.000 0.296 346 A C -0.626 176.988 177.584 0.050 0.000 1.073 346 A CA -0.394 51.692 52.037 0.081 0.000 0.700 346 A CB 1.628 20.700 19.000 0.120 0.000 1.296 346 A HN 1.199 nan 8.150 nan 0.000 0.405 347 T N 0.937 115.611 114.554 0.199 0.000 2.840 347 T HA 0.631 5.029 4.350 0.081 0.000 0.287 347 T C -0.040 174.783 174.700 0.206 0.000 0.991 347 T CA -0.067 62.190 62.100 0.261 0.000 0.964 347 T CB 1.612 70.671 68.868 0.320 0.000 0.954 347 T HN 1.216 nan 8.240 nan 0.000 0.438 348 G N 1.905 110.809 108.800 0.172 0.000 2.533 348 G HA2 0.520 4.528 3.960 0.081 0.000 0.310 348 G HA3 0.520 4.528 3.960 0.081 0.000 0.310 348 G C -0.329 174.637 174.900 0.110 0.000 1.266 348 G CA -0.543 44.649 45.100 0.153 0.000 0.967 348 G HN 0.595 nan 8.290 nan 0.000 0.493 349 T N 3.660 118.274 114.554 0.100 0.000 2.738 349 T HA 0.368 4.767 4.350 0.081 0.000 0.298 349 T C 0.423 175.035 174.700 -0.147 0.000 0.962 349 T CA -0.001 62.069 62.100 -0.050 0.000 0.972 349 T CB 0.593 69.416 68.868 -0.074 0.000 0.928 349 T HN 0.337 nan 8.240 nan 0.000 0.474 350 I N 3.938 124.386 120.570 -0.204 0.000 2.315 350 I HA 0.391 4.609 4.170 0.081 0.000 0.291 350 I C -0.597 175.318 176.117 -0.337 0.000 1.006 350 I CA -0.728 60.478 61.300 -0.158 0.000 1.265 350 I CB 0.700 38.662 38.000 -0.063 0.000 1.387 350 I HN 0.470 nan 8.210 nan 0.000 0.475 351 F N 4.069 123.972 119.950 -0.078 0.000 2.415 351 F HA 0.482 5.057 4.527 0.081 0.000 0.348 351 F C 0.838 176.561 175.800 -0.129 0.000 1.119 351 F CA -0.592 57.342 58.000 -0.110 0.000 1.069 351 F CB 1.697 40.616 39.000 -0.135 0.000 1.124 351 F HN 0.406 nan 8.300 nan 0.000 0.472 352 T N -1.410 113.170 114.554 0.043 0.000 2.927 352 T HA 0.467 4.866 4.350 0.081 0.000 0.286 352 T C 0.297 175.025 174.700 0.047 0.000 1.040 352 T CA -0.401 61.724 62.100 0.041 0.000 1.010 352 T CB 1.407 70.289 68.868 0.023 0.000 1.177 352 T HN 0.371 nan 8.240 nan 0.000 0.546 353 F N 0.386 120.330 119.950 -0.009 0.000 2.243 353 F HA 0.414 4.990 4.527 0.081 0.000 0.287 353 F C 1.498 177.296 175.800 -0.005 0.000 1.067 353 F CA 0.328 58.329 58.000 0.001 0.000 1.304 353 F CB 0.384 39.389 39.000 0.009 0.000 1.087 353 F HN 0.531 nan 8.300 nan 0.000 0.513 354 R N 0.000 120.619 120.500 0.198 0.000 2.786 354 R HA 0.000 4.388 4.340 0.081 0.000 0.208 354 R CA 0.000 56.161 56.100 0.101 0.000 0.921 354 R CB 0.000 30.365 30.300 0.109 0.000 0.687 354 R HN 0.000 nan 8.270 nan 0.000 0.535