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 2x32_1_B DATA FIRST_RESID -2 DATA SEQUENCE HHHLAYSLDA TASFLNFVSS KKTHVLETHR FDVLSGGIST AGEAQLVIDL DATA SEQUENCE NSVNTGIDVR NGRMRDYLFE TATYSVATVT VPVDLAAVAG LAVGEDMLVD DATA SEQUENCE VSATLDLHGV PGVIDTQLNV QRLSATRIMV QNQSPLLIKA ADYSLEAGIE DATA SEQUENCE TLRNLASLNV ISTTVPVDFV LFYEAP 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.125 175.328 -0.338 0.000 0.993 -2 H CA 0.000 55.961 56.048 -0.145 0.000 1.023 -2 H CB 0.000 29.747 29.762 -0.026 0.000 1.292 -1 H N 0.052 119.146 119.070 0.039 0.000 2.806 -1 H HA 0.408 4.965 4.556 0.001 0.000 0.367 -1 H C -1.205 174.174 175.328 0.086 0.000 1.136 -1 H CA -0.667 55.417 56.048 0.059 0.000 1.178 -1 H CB 1.571 31.358 29.762 0.043 0.000 1.718 -1 H HN 0.851 nan 8.280 nan 0.000 0.540 0 H N 1.911 121.063 119.070 0.137 0.000 3.001 0 H HA 0.079 4.635 4.556 0.000 0.000 0.334 0 H C -0.336 175.038 175.328 0.077 0.000 1.034 0 H CA 0.333 56.427 56.048 0.078 0.000 1.420 0 H CB 0.297 30.093 29.762 0.056 0.000 1.405 0 H HN 0.307 nan 8.280 nan 0.000 0.593 1 L N 5.274 126.242 121.223 -0.425 0.000 2.275 1 L HA 0.309 4.649 4.340 0.000 0.000 0.288 1 L C 1.347 178.011 176.870 -0.344 0.000 1.046 1 L CA -0.275 54.408 54.840 -0.261 0.000 0.805 1 L CB 1.503 43.481 42.059 -0.134 0.000 1.193 1 L HN 0.801 nan 8.230 nan 0.000 0.426 2 A N 3.684 126.420 122.820 -0.140 0.000 1.930 2 A HA 0.001 4.321 4.320 0.000 0.000 0.217 2 A C 0.256 177.629 177.584 -0.352 0.000 1.175 2 A CA 1.327 53.261 52.037 -0.172 0.000 0.627 2 A CB -0.028 18.971 19.000 -0.002 0.000 0.815 2 A HN 0.625 nan 8.150 nan 0.000 0.443 3 Y N -2.285 117.999 120.300 -0.028 0.000 2.571 3 Y HA 0.541 5.091 4.550 0.001 0.000 0.341 3 Y C -0.094 175.870 175.900 0.106 0.000 1.076 3 Y CA -0.726 57.405 58.100 0.052 0.000 1.029 3 Y CB 1.878 40.392 38.460 0.090 0.000 1.308 3 Y HN -0.068 nan 8.280 nan 0.000 0.461 4 S N 1.858 117.724 115.700 0.277 0.000 2.503 4 S HA 0.470 4.940 4.470 0.000 0.000 0.301 4 S C -1.192 173.514 174.600 0.176 0.000 1.087 4 S CA -0.667 57.653 58.200 0.201 0.000 1.042 4 S CB 1.298 64.547 63.200 0.081 0.000 1.043 4 S HN 0.539 nan 8.310 nan 0.000 0.489 5 L N 3.245 124.474 121.223 0.011 0.000 2.462 5 L HA 0.201 4.541 4.340 0.000 0.000 0.272 5 L C 0.014 176.804 176.870 -0.133 0.000 1.166 5 L CA 0.153 54.787 54.840 -0.344 0.000 0.880 5 L CB 0.302 42.099 42.059 -0.437 0.000 1.142 5 L HN 0.519 nan 8.230 nan 0.000 0.473 6 D N 4.305 124.646 120.400 -0.098 0.000 2.416 6 D HA 0.172 4.812 4.640 0.000 0.000 0.240 6 D C 0.887 177.178 176.300 -0.014 0.000 1.250 6 D CA 0.587 54.577 54.000 -0.017 0.000 0.967 6 D CB 1.220 42.037 40.800 0.029 0.000 1.059 6 D HN 0.704 nan 8.370 nan 0.000 0.512 7 A N 2.946 125.753 122.820 -0.020 0.000 1.898 7 A HA -0.160 4.160 4.320 0.000 0.000 0.216 7 A C 2.104 179.709 177.584 0.035 0.000 1.181 7 A CA 1.957 53.989 52.037 -0.008 0.000 0.620 7 A CB -0.747 18.249 19.000 -0.007 0.000 0.819 7 A HN 0.609 nan 8.150 nan 0.000 0.442 8 T N -2.778 111.795 114.554 0.031 0.000 2.995 8 T HA 0.245 4.595 4.350 0.000 0.000 0.269 8 T C 1.654 176.394 174.700 0.068 0.000 1.091 8 T CA 1.298 63.425 62.100 0.044 0.000 1.128 8 T CB -0.189 68.693 68.868 0.023 0.000 0.891 8 T HN 0.491 nan 8.240 nan 0.000 0.492 9 A N 1.010 123.868 122.820 0.063 0.000 2.132 9 A HA 0.449 4.769 4.320 0.000 0.000 0.213 9 A C 1.496 179.272 177.584 0.321 0.000 1.154 9 A CA -0.169 51.912 52.037 0.073 0.000 0.753 9 A CB -0.044 18.867 19.000 -0.148 0.000 0.826 9 A HN 0.465 nan 8.150 nan 0.000 0.469 10 S N -0.293 115.576 115.700 0.282 0.000 2.610 10 S HA 0.653 5.123 4.470 0.000 0.000 0.273 10 S C -0.531 174.227 174.600 0.264 0.000 1.274 10 S CA -0.317 58.017 58.200 0.224 0.000 1.023 10 S CB 0.650 63.868 63.200 0.030 0.000 0.962 10 S HN 0.531 nan 8.310 nan 0.000 0.523 11 F N 0.127 120.163 119.950 0.142 0.000 2.613 11 F HA 0.824 5.351 4.527 0.000 0.000 0.310 11 F C -1.402 174.508 175.800 0.183 0.000 1.085 11 F CA -1.360 56.726 58.000 0.144 0.000 0.945 11 F CB 1.165 40.242 39.000 0.130 0.000 1.298 11 F HN 0.446 nan 8.300 nan 0.000 0.455 12 L N 3.132 124.616 121.223 0.435 0.000 2.470 12 L HA 0.590 4.930 4.340 0.000 0.000 0.268 12 L C -1.843 175.322 176.870 0.492 0.000 0.964 12 L CA -0.396 54.700 54.840 0.427 0.000 0.839 12 L CB 1.742 43.998 42.059 0.328 0.000 1.276 12 L HN 0.759 nan 8.230 nan 0.000 0.403 13 N N 4.141 123.107 118.700 0.443 0.000 2.319 13 N HA 0.667 5.407 4.740 0.000 0.000 0.305 13 N C -1.389 174.348 175.510 0.378 0.000 1.103 13 N CA -0.141 53.086 53.050 0.296 0.000 0.815 13 N CB 2.056 40.660 38.487 0.195 0.000 1.288 13 N HN 0.500 nan 8.380 nan 0.000 0.493 14 F N -1.775 118.261 119.950 0.144 0.000 2.601 14 F HA 0.732 5.259 4.527 -0.000 0.000 0.309 14 F C -1.140 174.725 175.800 0.108 0.000 1.089 14 F CA -1.084 57.009 58.000 0.154 0.000 0.940 14 F CB 0.924 40.053 39.000 0.216 0.000 1.273 14 F HN 0.022 nan 8.300 nan 0.000 0.450 15 V N 2.617 122.649 119.914 0.198 0.000 2.409 15 V HA 0.542 4.662 4.120 0.000 0.000 0.291 15 V C -0.189 175.997 176.094 0.154 0.000 1.020 15 V CA -0.570 61.751 62.300 0.035 0.000 0.848 15 V CB 1.386 33.224 31.823 0.025 0.000 0.990 15 V HN 1.031 nan 8.190 nan 0.000 0.430 16 S N 3.350 119.130 115.700 0.133 0.000 2.646 16 S HA 0.724 5.194 4.470 0.000 0.000 0.276 16 S C -0.129 174.514 174.600 0.070 0.000 1.222 16 S CA -0.574 57.730 58.200 0.173 0.000 1.014 16 S CB 1.763 65.136 63.200 0.289 0.000 0.991 16 S HN 0.737 nan 8.310 nan 0.000 0.533 17 S N 0.819 116.540 115.700 0.036 0.000 2.532 17 S HA 0.626 5.096 4.470 0.000 0.000 0.299 17 S C -1.137 173.448 174.600 -0.025 0.000 1.105 17 S CA -0.911 57.275 58.200 -0.023 0.000 1.018 17 S CB 0.474 63.584 63.200 -0.151 0.000 1.021 17 S HN 0.949 nan 8.310 nan 0.000 0.483 18 K N 3.290 123.683 120.400 -0.011 0.000 2.469 18 K HA 0.620 4.940 4.320 0.000 0.000 0.254 18 K C -0.438 176.161 176.600 -0.003 0.000 0.939 18 K CA -0.880 55.403 56.287 -0.006 0.000 0.812 18 K CB 1.488 33.996 32.500 0.012 0.000 1.301 18 K HN 0.707 nan 8.250 nan 0.000 0.433 19 K N -0.434 119.963 120.400 -0.005 0.000 1.909 19 K HA -0.209 4.111 4.320 0.000 0.000 0.242 19 K C -0.401 176.205 176.600 0.011 0.000 1.617 19 K CA 1.930 58.219 56.287 0.004 0.000 0.522 19 K CB -1.997 30.510 32.500 0.011 0.000 0.770 19 K HN 0.942 nan 8.250 nan 0.000 0.792 20 T N 0.093 114.666 114.554 0.031 0.000 3.842 20 T HA 0.213 4.563 4.350 0.000 0.000 0.267 20 T C 0.132 174.904 174.700 0.120 0.000 1.173 20 T CA 0.644 62.781 62.100 0.060 0.000 1.142 20 T CB -0.568 68.329 68.868 0.048 0.000 1.191 20 T HN 0.675 nan 8.240 nan 0.000 0.895 21 H N -0.323 118.751 119.070 0.007 0.000 2.655 21 H HA -0.140 4.415 4.556 -0.000 0.000 0.313 21 H C -0.455 174.874 175.328 0.002 0.000 1.141 21 H CA -0.062 55.990 56.048 0.007 0.000 1.138 21 H CB -1.451 28.315 29.762 0.006 0.000 1.446 21 H HN 0.526 nan 8.280 nan 0.000 0.415 22 V N 2.236 122.210 119.914 0.100 0.000 2.432 22 V HA 0.124 4.244 4.120 0.000 0.000 0.271 22 V C 0.309 176.434 176.094 0.052 0.000 1.046 22 V CA -0.357 61.981 62.300 0.065 0.000 0.945 22 V CB 1.042 32.886 31.823 0.034 0.000 0.992 22 V HN 0.152 nan 8.190 nan 0.000 0.471 23 L N 5.776 127.027 121.223 0.046 0.000 2.309 23 L HA 0.579 4.919 4.340 0.000 0.000 0.282 23 L C 0.150 176.987 176.870 -0.055 0.000 1.036 23 L CA -0.094 54.757 54.840 0.017 0.000 0.806 23 L CB 1.383 43.464 42.059 0.037 0.000 1.220 23 L HN 0.682 nan 8.230 nan 0.000 0.429 24 E N 1.169 121.293 120.200 -0.126 0.000 2.275 24 E HA 0.443 4.793 4.350 0.000 0.000 0.270 24 E C -1.112 175.145 176.600 -0.572 0.000 0.882 24 E CA -0.671 55.556 56.400 -0.288 0.000 0.758 24 E CB 1.905 31.452 29.700 -0.256 0.000 1.195 24 E HN 0.423 nan 8.360 nan 0.000 0.419 25 T N 2.327 116.556 114.554 -0.540 0.000 2.767 25 T HA 0.336 4.686 4.350 0.000 0.000 0.288 25 T C -0.661 173.574 174.700 -0.774 0.000 0.963 25 T CA -0.428 61.335 62.100 -0.562 0.000 1.019 25 T CB 0.286 68.985 68.868 -0.281 0.000 0.923 25 T HN 0.348 nan 8.240 nan 0.000 0.468 26 H N 1.307 120.031 119.070 -0.577 0.000 2.737 26 H HA 0.841 5.397 4.556 -0.000 0.000 0.358 26 H C 0.410 175.338 175.328 -0.667 0.000 1.187 26 H CA -1.306 54.299 56.048 -0.739 0.000 1.221 26 H CB 1.370 30.388 29.762 -1.240 0.000 1.799 26 H HN 0.451 nan 8.280 nan 0.000 0.568 27 R N 0.512 120.823 120.500 -0.316 0.000 2.795 27 R HA 0.416 4.757 4.340 0.000 0.000 0.268 27 R C -1.879 174.293 176.300 -0.214 0.000 1.041 27 R CA -0.889 55.132 56.100 -0.133 0.000 0.927 27 R CB 0.901 31.206 30.300 0.007 0.000 1.235 27 R HN 0.422 nan 8.270 nan 0.000 0.463 28 F N 0.644 120.726 119.950 0.220 0.000 2.449 28 F HA 0.304 4.831 4.527 -0.000 0.000 0.342 28 F C 0.797 176.663 175.800 0.109 0.000 1.127 28 F CA -0.698 57.395 58.000 0.155 0.000 0.975 28 F CB 1.763 40.828 39.000 0.110 0.000 1.146 28 F HN 0.467 nan 8.300 nan 0.000 0.444 29 D N 1.578 122.121 120.400 0.238 0.000 2.277 29 D HA 0.026 4.666 4.640 0.000 0.000 0.208 29 D C 0.164 176.546 176.300 0.137 0.000 0.962 29 D CA 1.098 55.189 54.000 0.152 0.000 0.865 29 D CB 0.438 41.299 40.800 0.102 0.000 0.939 29 D HN 0.063 nan 8.370 nan 0.000 0.510 30 V N 1.871 121.872 119.914 0.145 0.000 2.443 30 V HA 0.354 4.474 4.120 0.000 0.000 0.293 30 V C -0.243 175.877 176.094 0.043 0.000 1.021 30 V CA -0.625 61.722 62.300 0.078 0.000 0.848 30 V CB 2.048 33.902 31.823 0.053 0.000 0.998 30 V HN -0.094 nan 8.190 nan 0.000 0.424 31 L N 4.236 125.473 121.223 0.022 0.000 2.354 31 L HA 0.897 5.237 4.340 0.000 0.000 0.269 31 L C 0.062 176.906 176.870 -0.043 0.000 1.005 31 L CA -0.333 54.489 54.840 -0.030 0.000 0.819 31 L CB 2.491 44.534 42.059 -0.027 0.000 1.311 31 L HN 0.767 nan 8.230 nan 0.000 0.423 32 S N 0.155 115.816 115.700 -0.064 0.000 2.685 32 S HA 1.030 5.500 4.470 0.000 0.000 0.282 32 S C -0.501 174.067 174.600 -0.053 0.000 1.159 32 S CA -0.169 57.999 58.200 -0.053 0.000 0.833 32 S CB 2.603 65.784 63.200 -0.032 0.000 1.151 32 S HN 1.112 nan 8.310 nan 0.000 0.485 33 G N -1.353 107.438 108.800 -0.015 0.000 2.327 33 G HA2 0.632 4.593 3.960 0.000 0.000 0.291 33 G HA3 0.632 4.593 3.960 0.000 0.000 0.291 33 G C -0.463 174.532 174.900 0.158 0.000 1.290 33 G CA 0.055 45.192 45.100 0.063 0.000 0.857 33 G HN 1.997 nan 8.290 nan 0.000 0.520 34 G N -1.510 107.465 108.800 0.292 0.000 2.356 34 G HA2 0.615 4.575 3.960 0.000 0.000 0.294 34 G HA3 0.615 4.575 3.960 0.000 0.000 0.294 34 G C -1.847 173.137 174.900 0.140 0.000 1.423 34 G CA -0.507 44.765 45.100 0.287 0.000 0.806 34 G HN 1.027 nan 8.290 nan 0.000 0.527 35 I N 1.671 122.290 120.570 0.082 0.000 2.447 35 I HA 0.384 4.554 4.170 0.000 0.000 0.287 35 I C 0.720 176.858 176.117 0.035 0.000 1.023 35 I CA -0.843 60.445 61.300 -0.020 0.000 1.083 35 I CB 2.088 40.023 38.000 -0.109 0.000 1.245 35 I HN 0.647 nan 8.210 nan 0.000 0.434 36 S N 2.341 118.044 115.700 0.004 0.000 2.593 36 S HA 0.094 4.564 4.470 0.000 0.000 0.269 36 S C 1.331 175.929 174.600 -0.003 0.000 1.334 36 S CA 0.080 58.283 58.200 0.006 0.000 1.015 36 S CB 1.242 64.421 63.200 -0.035 0.000 0.912 36 S HN 0.804 nan 8.310 nan 0.000 0.541 37 T N -1.305 113.259 114.554 0.017 0.000 3.007 37 T HA 0.016 4.366 4.350 0.000 0.000 0.270 37 T C 1.616 176.306 174.700 -0.017 0.000 1.107 37 T CA 0.762 62.877 62.100 0.026 0.000 1.118 37 T CB -0.690 68.230 68.868 0.087 0.000 0.889 37 T HN 0.903 nan 8.240 nan 0.000 0.506 38 A N 0.955 123.726 122.820 -0.081 0.000 2.206 38 A HA 0.559 4.879 4.320 0.000 0.000 0.211 38 A C 1.938 179.476 177.584 -0.077 0.000 1.158 38 A CA 0.495 52.471 52.037 -0.101 0.000 0.761 38 A CB -1.021 17.867 19.000 -0.188 0.000 0.801 38 A HN 1.397 nan 8.150 nan 0.000 0.473 39 G N -0.609 108.154 108.800 -0.062 0.000 2.142 39 G HA2 -0.214 3.746 3.960 0.000 0.000 0.225 39 G HA3 -0.214 3.746 3.960 0.000 0.000 0.225 39 G C -0.163 174.692 174.900 -0.075 0.000 1.015 39 G CA 0.257 45.322 45.100 -0.058 0.000 0.716 39 G HN 0.712 nan 8.290 nan 0.000 0.508 40 E N 0.516 120.667 120.200 -0.081 0.000 2.081 40 E HA 0.652 5.002 4.350 0.000 0.000 0.281 40 E C 0.627 177.183 176.600 -0.075 0.000 0.986 40 E CA -0.059 56.297 56.400 -0.073 0.000 0.796 40 E CB 0.604 30.267 29.700 -0.062 0.000 1.085 40 E HN 0.697 nan 8.360 nan 0.000 0.398 41 A N 4.616 127.373 122.820 -0.104 0.000 2.310 41 A HA 0.363 4.683 4.320 0.000 0.000 0.299 41 A C -0.444 177.093 177.584 -0.078 0.000 1.147 41 A CA -0.416 51.535 52.037 -0.145 0.000 0.818 41 A CB 1.093 19.944 19.000 -0.249 0.000 1.096 41 A HN 0.731 nan 8.150 nan 0.000 0.495 42 Q N 0.615 120.397 119.800 -0.030 0.000 2.359 42 Q HA 0.648 4.988 4.340 0.000 0.000 0.274 42 Q C -2.099 173.927 176.000 0.044 0.000 1.074 42 Q CA -0.693 55.109 55.803 -0.002 0.000 0.810 42 Q CB 2.087 30.830 28.738 0.009 0.000 1.342 42 Q HN 0.713 nan 8.270 nan 0.000 0.427 43 L N 3.595 124.800 121.223 -0.031 0.000 2.376 43 L HA 0.612 4.953 4.340 0.000 0.000 0.275 43 L C -1.836 174.967 176.870 -0.113 0.000 0.987 43 L CA -0.557 54.239 54.840 -0.074 0.000 0.828 43 L CB 2.097 44.058 42.059 -0.163 0.000 1.249 43 L HN 0.473 nan 8.230 nan 0.000 0.409 44 V N 6.661 126.510 119.914 -0.107 0.000 2.384 44 V HA 0.474 4.594 4.120 0.000 0.000 0.287 44 V C -0.003 175.986 176.094 -0.175 0.000 1.020 44 V CA -0.366 61.858 62.300 -0.128 0.000 0.850 44 V CB 1.431 33.204 31.823 -0.084 0.000 0.987 44 V HN 0.596 nan 8.190 nan 0.000 0.436 45 I N 3.896 124.307 120.570 -0.265 0.000 2.312 45 I HA 0.294 4.464 4.170 0.000 0.000 0.290 45 I C -0.019 175.861 176.117 -0.395 0.000 1.008 45 I CA -0.304 60.752 61.300 -0.406 0.000 1.226 45 I CB 1.328 38.917 38.000 -0.684 0.000 1.371 45 I HN 0.529 nan 8.210 nan 0.000 0.468 46 D N 7.055 127.301 120.400 -0.257 0.000 2.344 46 D HA 0.113 4.753 4.640 0.000 0.000 0.253 46 D C 0.869 177.078 176.300 -0.151 0.000 1.255 46 D CA 0.113 54.023 54.000 -0.151 0.000 0.894 46 D CB 0.904 41.678 40.800 -0.044 0.000 1.067 46 D HN 0.464 nan 8.370 nan 0.000 0.492 47 L N 3.293 124.385 121.223 -0.217 0.000 2.291 47 L HA -0.064 4.276 4.340 0.000 0.000 0.214 47 L C 1.764 178.680 176.870 0.078 0.000 1.120 47 L CA 0.308 55.026 54.840 -0.204 0.000 0.799 47 L CB -0.265 41.562 42.059 -0.386 0.000 0.925 47 L HN 0.392 nan 8.230 nan 0.000 0.446 48 N N -0.118 118.623 118.700 0.067 0.000 2.550 48 N HA -0.098 4.642 4.740 0.000 0.000 0.186 48 N C 1.695 177.282 175.510 0.127 0.000 1.110 48 N CA 1.242 54.352 53.050 0.100 0.000 0.912 48 N CB 0.104 38.626 38.487 0.058 0.000 0.968 48 N HN 0.335 nan 8.380 nan 0.000 0.448 49 S N -0.679 115.125 115.700 0.172 0.000 2.597 49 S HA 0.106 4.576 4.470 0.000 0.000 0.224 49 S C 0.614 175.361 174.600 0.245 0.000 0.955 49 S CA -0.522 57.790 58.200 0.188 0.000 0.933 49 S CB -0.198 63.106 63.200 0.172 0.000 0.788 49 S HN -0.034 nan 8.310 nan 0.000 0.488 50 V N 3.044 123.129 119.914 0.284 0.000 2.720 50 V HA 0.238 4.358 4.120 0.000 0.000 0.307 50 V C -0.257 175.865 176.094 0.047 0.000 1.071 50 V CA 0.335 62.703 62.300 0.114 0.000 1.199 50 V CB 0.476 32.453 31.823 0.257 0.000 0.900 50 V HN 0.707 nan 8.190 nan 0.000 0.494 51 N N 3.557 122.234 118.700 -0.038 0.000 2.577 51 N HA 0.303 5.043 4.740 0.000 0.000 0.275 51 N C 0.126 175.614 175.510 -0.036 0.000 1.091 51 N CA 0.104 53.143 53.050 -0.018 0.000 0.843 51 N CB 1.936 40.421 38.487 -0.004 0.000 1.295 51 N HN 0.745 nan 8.380 nan 0.000 0.530 52 T N -0.288 114.260 114.554 -0.010 0.000 3.054 52 T HA 0.326 4.676 4.350 0.000 0.000 0.255 52 T C 1.193 175.928 174.700 0.059 0.000 1.035 52 T CA 0.544 62.680 62.100 0.060 0.000 0.941 52 T CB -0.038 68.782 68.868 -0.080 0.000 1.026 52 T HN 0.676 nan 8.240 nan 0.000 0.533 53 G N 1.573 110.383 108.800 0.017 0.000 2.225 53 G HA2 -0.182 3.778 3.960 0.000 0.000 0.254 53 G HA3 -0.182 3.778 3.960 0.000 0.000 0.254 53 G C -0.018 174.887 174.900 0.008 0.000 0.988 53 G CA 0.134 45.238 45.100 0.007 0.000 0.625 53 G HN 0.657 nan 8.290 nan 0.000 0.527 54 I N 0.869 121.445 120.570 0.011 0.000 2.476 54 I HA 0.267 4.437 4.170 0.000 0.000 0.281 54 I C 0.932 177.054 176.117 0.009 0.000 1.040 54 I CA -0.516 60.790 61.300 0.010 0.000 1.094 54 I CB 1.646 39.652 38.000 0.011 0.000 1.219 54 I HN 0.082 nan 8.210 nan 0.000 0.450 55 D N 4.076 124.483 120.400 0.011 0.000 2.133 55 D HA -0.166 4.474 4.640 0.000 0.000 0.195 55 D C 1.863 178.173 176.300 0.015 0.000 0.997 55 D CA 1.613 55.622 54.000 0.014 0.000 0.840 55 D CB 0.462 41.270 40.800 0.014 0.000 0.947 55 D HN 0.345 nan 8.370 nan 0.000 0.452 56 V N 0.137 120.060 119.914 0.017 0.000 2.332 56 V HA -0.230 3.890 4.120 0.000 0.000 0.248 56 V C 2.539 178.648 176.094 0.024 0.000 1.055 56 V CA 2.080 64.394 62.300 0.023 0.000 1.038 56 V CB -0.547 31.291 31.823 0.025 0.000 0.651 56 V HN 0.237 nan 8.190 nan 0.000 0.450 57 R N 0.121 120.630 120.500 0.014 0.000 2.090 57 R HA -0.133 4.207 4.340 0.000 0.000 0.228 57 R C 2.212 178.510 176.300 -0.003 0.000 1.110 57 R CA 1.601 57.703 56.100 0.003 0.000 0.973 57 R CB -0.246 30.045 30.300 -0.015 0.000 0.869 57 R HN 0.531 nan 8.270 nan 0.000 0.440 58 N N 0.150 118.852 118.700 0.004 0.000 2.061 58 N HA -0.145 4.595 4.740 0.000 0.000 0.193 58 N C 1.700 177.226 175.510 0.027 0.000 1.030 58 N CA 1.726 54.790 53.050 0.022 0.000 0.856 58 N CB -0.777 37.729 38.487 0.031 0.000 1.023 58 N HN 0.428 nan 8.380 nan 0.000 0.424 59 G N 0.913 109.719 108.800 0.011 0.000 2.408 59 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 59 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 59 G C 1.708 176.567 174.900 -0.068 0.000 1.150 59 G CA 0.345 45.434 45.100 -0.018 0.000 0.776 59 G HN 0.289 nan 8.290 nan 0.000 0.542 60 R N -0.447 120.049 120.500 -0.006 0.000 2.081 60 R HA 0.007 4.347 4.340 0.000 0.000 0.235 60 R C 2.738 179.034 176.300 -0.006 0.000 1.131 60 R CA 1.361 57.494 56.100 0.055 0.000 0.960 60 R CB -0.299 30.105 30.300 0.172 0.000 0.856 60 R HN 0.294 nan 8.270 nan 0.000 0.436 61 M N 0.277 119.862 119.600 -0.025 0.000 2.080 61 M HA -0.168 4.312 4.480 0.000 0.000 0.260 61 M C 2.169 178.459 176.300 -0.017 0.000 1.068 61 M CA 1.770 57.022 55.300 -0.081 0.000 1.109 61 M CB -0.794 31.802 32.600 -0.007 0.000 1.342 61 M HN 0.135 nan 8.290 nan 0.000 0.405 62 R N 0.282 120.823 120.500 0.069 0.000 2.073 62 R HA -0.146 4.194 4.340 0.000 0.000 0.234 62 R C 1.811 178.110 176.300 -0.002 0.000 1.134 62 R CA 1.483 57.657 56.100 0.123 0.000 0.952 62 R CB -0.334 30.013 30.300 0.078 0.000 0.850 62 R HN 0.404 nan 8.270 nan 0.000 0.433 63 D N -0.862 119.403 120.400 -0.225 0.000 2.183 63 D HA -0.080 4.560 4.640 0.000 0.000 0.205 63 D C 1.384 177.452 176.300 -0.388 0.000 0.962 63 D CA 1.312 55.042 54.000 -0.449 0.000 0.849 63 D CB 0.073 40.319 40.800 -0.923 0.000 0.978 63 D HN 0.256 nan 8.370 nan 0.000 0.488 64 Y N -0.560 119.749 120.300 0.015 0.000 2.483 64 Y HA 0.238 4.788 4.550 -0.000 0.000 0.258 64 Y C 1.649 177.509 175.900 -0.066 0.000 1.083 64 Y CA -0.318 57.776 58.100 -0.009 0.000 1.283 64 Y CB -0.111 38.333 38.460 -0.025 0.000 1.178 64 Y HN -0.120 nan 8.280 nan 0.000 0.515 65 L N -1.373 119.815 121.223 -0.058 0.000 2.296 65 L HA 0.155 4.495 4.340 0.000 0.000 0.193 65 L C 1.567 178.243 176.870 -0.323 0.000 1.123 65 L CA 1.607 56.259 54.840 -0.313 0.000 0.805 65 L CB -0.844 40.850 42.059 -0.609 0.000 1.004 65 L HN -0.017 nan 8.230 nan 0.000 0.478 66 F N 0.749 120.704 119.950 0.008 0.000 2.367 66 F HA 0.105 4.631 4.527 -0.000 0.000 0.298 66 F C 0.756 176.715 175.800 0.265 0.000 1.094 66 F CA 0.358 58.404 58.000 0.076 0.000 1.409 66 F CB -0.666 38.382 39.000 0.080 0.000 1.064 66 F HN 0.208 nan 8.300 nan 0.000 0.528 67 E N -0.038 120.366 120.200 0.339 0.000 2.252 67 E HA -0.223 4.128 4.350 0.000 0.000 0.199 67 E C 1.001 177.769 176.600 0.280 0.000 1.352 67 E CA 0.465 57.048 56.400 0.304 0.000 0.682 67 E CB -1.798 28.151 29.700 0.415 0.000 1.142 67 E HN 0.523 nan 8.360 nan 0.000 0.367 68 T N -2.976 111.698 114.554 0.200 0.000 3.035 68 T HA 0.117 4.467 4.350 0.000 0.000 0.268 68 T C 1.848 176.584 174.700 0.059 0.000 1.109 68 T CA 0.647 62.839 62.100 0.153 0.000 1.119 68 T CB 0.183 69.128 68.868 0.128 0.000 0.900 68 T HN 0.426 nan 8.240 nan 0.000 0.503 69 A N 1.357 124.192 122.820 0.025 0.000 2.019 69 A HA 0.007 4.327 4.320 0.000 0.000 0.219 69 A C 2.459 179.994 177.584 -0.082 0.000 1.164 69 A CA 1.837 53.861 52.037 -0.021 0.000 0.644 69 A CB -0.972 18.015 19.000 -0.022 0.000 0.805 69 A HN 0.559 nan 8.150 nan 0.000 0.449 70 T N -2.315 112.149 114.554 -0.151 0.000 3.042 70 T HA 0.182 4.532 4.350 0.000 0.000 0.245 70 T C -0.351 174.045 174.700 -0.507 0.000 1.029 70 T CA 0.594 62.449 62.100 -0.409 0.000 1.120 70 T CB -0.054 68.419 68.868 -0.657 0.000 0.917 70 T HN 0.390 nan 8.240 nan 0.000 0.467 71 Y N 1.848 122.170 120.300 0.038 0.000 2.805 71 Y HA 0.395 4.946 4.550 0.001 0.000 0.339 71 Y C 1.395 177.303 175.900 0.014 0.000 1.012 71 Y CA -1.248 56.871 58.100 0.030 0.000 1.262 71 Y CB 0.573 39.079 38.460 0.075 0.000 1.100 71 Y HN 0.089 nan 8.280 nan 0.000 0.559 72 S N 0.088 115.839 115.700 0.085 0.000 2.414 72 S HA 0.064 4.535 4.470 0.000 0.000 0.227 72 S C 0.606 175.190 174.600 -0.026 0.000 1.022 72 S CA 0.687 58.905 58.200 0.030 0.000 0.958 72 S CB -0.303 62.900 63.200 0.004 0.000 0.797 72 S HN 0.342 nan 8.310 nan 0.000 0.493 73 V N -2.062 117.830 119.914 -0.036 0.000 2.962 73 V HA 0.950 5.070 4.120 0.000 0.000 0.313 73 V C -0.579 175.432 176.094 -0.137 0.000 1.099 73 V CA -1.071 61.157 62.300 -0.118 0.000 0.971 73 V CB 1.325 33.090 31.823 -0.098 0.000 1.028 73 V HN 0.423 nan 8.190 nan 0.000 0.430 74 A N 1.910 124.580 122.820 -0.251 0.000 2.317 74 A HA 0.879 5.199 4.320 0.000 0.000 0.327 74 A C 0.032 177.494 177.584 -0.203 0.000 1.178 74 A CA -0.533 51.359 52.037 -0.242 0.000 0.817 74 A CB 1.307 20.084 19.000 -0.372 0.000 1.189 74 A HN 1.066 nan 8.150 nan 0.000 0.489 75 T N 1.799 116.270 114.554 -0.140 0.000 2.812 75 T HA 0.511 4.861 4.350 0.000 0.000 0.282 75 T C -0.613 174.028 174.700 -0.098 0.000 0.990 75 T CA -0.320 61.716 62.100 -0.107 0.000 0.960 75 T CB 1.241 70.071 68.868 -0.063 0.000 0.948 75 T HN 0.443 nan 8.240 nan 0.000 0.438 76 V N 4.130 123.978 119.914 -0.110 0.000 2.435 76 V HA 0.720 4.840 4.120 0.000 0.000 0.290 76 V C 0.433 176.486 176.094 -0.069 0.000 1.030 76 V CA -0.757 61.486 62.300 -0.097 0.000 0.881 76 V CB 1.493 33.231 31.823 -0.142 0.000 0.983 76 V HN 1.090 nan 8.190 nan 0.000 0.445 77 T N 1.769 116.295 114.554 -0.048 0.000 2.861 77 T HA 0.791 5.141 4.350 0.000 0.000 0.287 77 T C -1.025 173.651 174.700 -0.040 0.000 1.003 77 T CA -0.842 61.234 62.100 -0.040 0.000 0.977 77 T CB 1.784 70.638 68.868 -0.023 0.000 0.996 77 T HN 0.665 nan 8.240 nan 0.000 0.448 78 V N 3.764 123.647 119.914 -0.052 0.000 2.817 78 V HA 0.682 4.803 4.120 0.000 0.000 0.303 78 V C -2.875 173.182 176.094 -0.061 0.000 1.151 78 V CA -2.247 60.023 62.300 -0.050 0.000 0.929 78 V CB 2.703 34.494 31.823 -0.053 0.000 1.030 78 V HN 0.899 nan 8.190 nan 0.000 0.427 79 P HA 0.433 nan 4.420 nan 0.000 0.285 79 P C -0.913 176.349 177.300 -0.062 0.000 1.259 79 P CA -0.009 63.058 63.100 -0.055 0.000 0.794 79 P CB 1.554 33.229 31.700 -0.041 0.000 0.940 80 V N -0.813 119.057 119.914 -0.075 0.000 3.102 80 V HA 0.577 4.697 4.120 0.000 0.000 0.312 80 V C -0.567 175.491 176.094 -0.061 0.000 1.135 80 V CA -1.046 61.207 62.300 -0.079 0.000 1.022 80 V CB 2.241 33.991 31.823 -0.121 0.000 1.056 80 V HN 0.323 nan 8.190 nan 0.000 0.436 81 D N 1.663 122.031 120.400 -0.053 0.000 2.441 81 D HA 0.342 4.982 4.640 0.000 0.000 0.221 81 D C 0.921 177.204 176.300 -0.029 0.000 1.156 81 D CA -0.017 53.962 54.000 -0.035 0.000 0.896 81 D CB 0.974 41.757 40.800 -0.028 0.000 1.028 81 D HN 0.645 nan 8.370 nan 0.000 0.509 82 L N 2.911 124.124 121.223 -0.016 0.000 2.131 82 L HA -0.137 4.203 4.340 0.000 0.000 0.210 82 L C 2.332 179.217 176.870 0.026 0.000 1.092 82 L CA 1.085 55.934 54.840 0.015 0.000 0.759 82 L CB -0.168 41.913 42.059 0.036 0.000 0.903 82 L HN 0.444 nan 8.230 nan 0.000 0.435 83 A N -0.027 122.800 122.820 0.012 0.000 1.902 83 A HA -0.173 4.147 4.320 0.000 0.000 0.217 83 A C 2.509 180.100 177.584 0.011 0.000 1.181 83 A CA 1.667 53.713 52.037 0.014 0.000 0.623 83 A CB -0.625 18.379 19.000 0.007 0.000 0.818 83 A HN 0.403 nan 8.150 nan 0.000 0.443 84 A N -0.618 122.202 122.820 -0.000 0.000 1.930 84 A HA 0.041 4.361 4.320 0.000 0.000 0.217 84 A C 2.211 179.793 177.584 -0.004 0.000 1.175 84 A CA 1.689 53.723 52.037 -0.004 0.000 0.627 84 A CB -0.807 18.184 19.000 -0.015 0.000 0.815 84 A HN 0.363 nan 8.150 nan 0.000 0.443 85 V N -0.156 119.753 119.914 -0.008 0.000 2.307 85 V HA -0.237 3.883 4.120 0.000 0.000 0.245 85 V C 3.055 179.176 176.094 0.045 0.000 1.045 85 V CA 1.908 64.203 62.300 -0.008 0.000 1.024 85 V CB -1.224 30.568 31.823 -0.051 0.000 0.651 85 V HN 0.599 nan 8.190 nan 0.000 0.449 86 A N 0.500 123.359 122.820 0.065 0.000 1.972 86 A HA -0.095 4.225 4.320 0.000 0.000 0.219 86 A C 2.298 179.911 177.584 0.048 0.000 1.169 86 A CA 1.857 53.939 52.037 0.075 0.000 0.635 86 A CB -1.015 18.021 19.000 0.060 0.000 0.810 86 A HN 0.565 nan 8.150 nan 0.000 0.446 87 G N -1.222 107.597 108.800 0.031 0.000 2.650 87 G HA2 0.240 4.200 3.960 0.000 0.000 0.214 87 G HA3 0.240 4.200 3.960 0.000 0.000 0.214 87 G C 0.512 175.424 174.900 0.021 0.000 1.136 87 G CA 0.109 45.223 45.100 0.023 0.000 0.789 87 G HN 0.414 nan 8.290 nan 0.000 0.536 88 L N 2.146 123.383 121.223 0.023 0.000 2.477 88 L HA 0.577 4.917 4.340 0.000 0.000 0.272 88 L C 0.774 177.661 176.870 0.028 0.000 1.157 88 L CA -0.930 53.922 54.840 0.019 0.000 0.889 88 L CB 0.137 42.204 42.059 0.013 0.000 1.158 88 L HN 0.125 nan 8.230 nan 0.000 0.473 89 A N 4.829 127.663 122.820 0.023 0.000 2.425 89 A HA 0.370 4.690 4.320 0.000 0.000 0.242 89 A C 0.079 177.682 177.584 0.031 0.000 1.077 89 A CA -0.501 51.551 52.037 0.026 0.000 0.781 89 A CB 0.076 19.088 19.000 0.020 0.000 1.020 89 A HN 0.602 nan 8.150 nan 0.000 0.494 90 V N 2.081 122.016 119.914 0.035 0.000 2.617 90 V HA 0.338 4.458 4.120 0.000 0.000 0.304 90 V C 1.714 177.828 176.094 0.033 0.000 1.040 90 V CA 1.949 64.272 62.300 0.039 0.000 1.149 90 V CB -0.104 31.743 31.823 0.039 0.000 0.914 90 V HN 1.972 nan 8.190 nan 0.000 0.487 91 G N 3.639 112.462 108.800 0.037 0.000 2.253 91 G HA2 -0.186 3.774 3.960 0.000 0.000 0.251 91 G HA3 -0.186 3.774 3.960 0.000 0.000 0.251 91 G C 0.120 175.035 174.900 0.026 0.000 0.998 91 G CA 0.056 45.176 45.100 0.033 0.000 0.621 91 G HN 0.618 nan 8.290 nan 0.000 0.524 92 E N 1.697 121.910 120.200 0.022 0.000 2.283 92 E HA 0.494 4.844 4.350 0.000 0.000 0.271 92 E C 0.009 176.615 176.600 0.011 0.000 1.031 92 E CA -0.145 56.264 56.400 0.015 0.000 0.868 92 E CB 1.546 31.254 29.700 0.013 0.000 1.094 92 E HN 0.621 nan 8.360 nan 0.000 0.401 93 D N 0.614 121.016 120.400 0.004 0.000 2.449 93 D HA 0.565 5.205 4.640 0.000 0.000 0.250 93 D C -0.189 176.106 176.300 -0.007 0.000 1.050 93 D CA -0.707 53.291 54.000 -0.003 0.000 1.024 93 D CB 1.407 42.203 40.800 -0.006 0.000 1.218 93 D HN 0.408 nan 8.370 nan 0.000 0.566 94 M N -0.765 118.826 119.600 -0.014 0.000 2.465 94 M HA 0.445 4.925 4.480 0.000 0.000 0.284 94 M C -1.971 174.317 176.300 -0.021 0.000 1.212 94 M CA -0.950 54.340 55.300 -0.016 0.000 0.910 94 M CB 2.083 34.672 32.600 -0.017 0.000 1.725 94 M HN 0.228 nan 8.290 nan 0.000 0.477 95 L N 3.049 124.261 121.223 -0.018 0.000 2.292 95 L HA 0.716 5.056 4.340 0.000 0.000 0.284 95 L C -0.868 175.991 176.870 -0.019 0.000 1.065 95 L CA -1.012 53.816 54.840 -0.019 0.000 0.806 95 L CB 1.683 43.733 42.059 -0.015 0.000 1.175 95 L HN 0.571 nan 8.230 nan 0.000 0.431 96 V N 2.219 122.121 119.914 -0.020 0.000 2.444 96 V HA 0.260 4.380 4.120 0.000 0.000 0.294 96 V C -0.537 175.550 176.094 -0.013 0.000 1.022 96 V CA -0.863 61.425 62.300 -0.021 0.000 0.850 96 V CB 1.868 33.671 31.823 -0.032 0.000 0.992 96 V HN 0.603 nan 8.190 nan 0.000 0.426 97 D N 3.813 124.207 120.400 -0.011 0.000 2.312 97 D HA 0.459 5.099 4.640 0.000 0.000 0.252 97 D C -0.029 176.267 176.300 -0.006 0.000 1.150 97 D CA 0.240 54.237 54.000 -0.005 0.000 0.870 97 D CB 2.170 42.967 40.800 -0.004 0.000 1.153 97 D HN 0.501 nan 8.370 nan 0.000 0.457 98 V N -0.645 119.269 119.914 0.001 0.000 3.001 98 V HA 0.708 4.828 4.120 0.000 0.000 0.314 98 V C -0.381 175.716 176.094 0.006 0.000 1.099 98 V CA -0.834 61.465 62.300 -0.001 0.000 0.989 98 V CB 2.224 34.046 31.823 -0.001 0.000 1.040 98 V HN 0.373 nan 8.190 nan 0.000 0.434 99 S N 2.020 117.721 115.700 0.001 0.000 2.669 99 S HA 0.811 5.281 4.470 0.000 0.000 0.315 99 S C -0.156 174.446 174.600 0.004 0.000 1.106 99 S CA 0.159 58.363 58.200 0.007 0.000 1.107 99 S CB 0.209 63.412 63.200 0.004 0.000 0.990 99 S HN 1.768 nan 8.310 nan 0.000 0.471 100 A N 3.597 126.425 122.820 0.012 0.000 2.312 100 A HA 0.753 5.073 4.320 0.000 0.000 0.326 100 A C 0.401 177.995 177.584 0.016 0.000 1.172 100 A CA -0.664 51.376 52.037 0.005 0.000 0.821 100 A CB 0.661 19.663 19.000 0.003 0.000 1.166 100 A HN 0.850 nan 8.150 nan 0.000 0.493 101 T N 0.033 114.592 114.554 0.008 0.000 2.799 101 T HA 0.526 4.876 4.350 0.000 0.000 0.286 101 T C -0.569 174.142 174.700 0.018 0.000 0.973 101 T CA -0.472 61.642 62.100 0.023 0.000 1.035 101 T CB 0.861 69.739 68.868 0.017 0.000 0.932 101 T HN 0.815 nan 8.240 nan 0.000 0.469 102 L N 2.964 124.222 121.223 0.058 0.000 2.294 102 L HA 0.551 4.891 4.340 0.000 0.000 0.283 102 L C -0.843 176.070 176.870 0.073 0.000 1.015 102 L CA -0.491 54.362 54.840 0.022 0.000 0.831 102 L CB 1.210 43.264 42.059 -0.009 0.000 1.217 102 L HN 0.794 nan 8.230 nan 0.000 0.420 103 D N 5.008 125.411 120.400 0.006 0.000 2.428 103 D HA 0.406 5.046 4.640 0.000 0.000 0.221 103 D C -1.384 174.895 176.300 -0.035 0.000 1.123 103 D CA -0.042 53.972 54.000 0.024 0.000 0.869 103 D CB 0.636 41.441 40.800 0.009 0.000 1.032 103 D HN 0.471 nan 8.370 nan 0.000 0.506 104 L N 4.462 125.683 121.223 -0.003 0.000 2.438 104 L HA 0.397 4.737 4.340 0.000 0.000 0.270 104 L C -0.436 176.435 176.870 0.002 0.000 0.972 104 L CA -0.483 54.302 54.840 -0.092 0.000 0.831 104 L CB 1.413 43.263 42.059 -0.349 0.000 1.273 104 L HN 0.649 nan 8.230 nan 0.000 0.405 105 H N 4.206 123.084 119.070 -0.321 0.000 2.791 105 H HA -0.118 4.438 4.556 -0.000 0.000 0.302 105 H C 1.056 175.887 175.328 -0.829 0.000 1.198 105 H CA 1.269 56.886 56.048 -0.719 0.000 1.145 105 H CB -0.968 28.635 29.762 -0.264 0.000 1.385 105 H HN 1.517 nan 8.280 nan 0.000 0.409 106 G N -1.583 106.825 108.800 -0.654 0.000 2.148 106 G HA2 -0.234 3.726 3.960 0.000 0.000 0.254 106 G HA3 -0.234 3.726 3.960 0.000 0.000 0.254 106 G C 0.068 174.931 174.900 -0.061 0.000 0.981 106 G CA 0.305 45.289 45.100 -0.192 0.000 0.670 106 G HN 0.825 nan 8.290 nan 0.000 0.528 107 V N 1.980 121.887 119.914 -0.012 0.000 2.409 107 V HA 0.580 4.700 4.120 0.000 0.000 0.291 107 V C -2.008 174.146 176.094 0.100 0.000 1.020 107 V CA -1.717 60.603 62.300 0.034 0.000 0.848 107 V CB 2.256 34.084 31.823 0.009 0.000 0.990 107 V HN 0.181 nan 8.190 nan 0.000 0.430 108 P HA 0.375 nan 4.420 nan 0.000 0.292 108 P C -0.043 177.287 177.300 0.050 0.000 1.326 108 P CA 0.146 63.290 63.100 0.073 0.000 0.787 108 P CB 1.695 33.416 31.700 0.036 0.000 0.903 109 G N 2.158 111.051 108.800 0.155 0.000 2.434 109 G HA2 0.539 4.499 3.960 0.000 0.000 0.330 109 G HA3 0.539 4.499 3.960 0.000 0.000 0.330 109 G C -1.097 173.866 174.900 0.104 0.000 1.155 109 G CA -0.654 44.500 45.100 0.089 0.000 0.917 109 G HN 0.325 nan 8.290 nan 0.000 0.493 110 V N 1.440 121.390 119.914 0.060 0.000 2.409 110 V HA 0.415 4.535 4.120 0.000 0.000 0.291 110 V C -0.270 175.864 176.094 0.066 0.000 1.020 110 V CA -0.462 61.869 62.300 0.050 0.000 0.848 110 V CB 1.295 33.131 31.823 0.021 0.000 0.990 110 V HN 0.563 nan 8.190 nan 0.000 0.430 111 I N 4.081 124.693 120.570 0.069 0.000 2.382 111 I HA 0.404 4.574 4.170 0.000 0.000 0.285 111 I C -0.870 175.278 176.117 0.050 0.000 1.007 111 I CA -0.434 60.909 61.300 0.072 0.000 1.142 111 I CB 1.661 39.715 38.000 0.090 0.000 1.289 111 I HN 0.494 nan 8.210 nan 0.000 0.453 112 D N 5.008 125.433 120.400 0.042 0.000 2.396 112 D HA 0.394 5.034 4.640 0.000 0.000 0.225 112 D C -0.062 176.258 176.300 0.034 0.000 1.121 112 D CA 0.188 54.206 54.000 0.031 0.000 0.853 112 D CB 1.978 42.791 40.800 0.022 0.000 1.043 112 D HN 0.396 nan 8.370 nan 0.000 0.500 113 T N 0.991 115.566 114.554 0.035 0.000 2.754 113 T HA 0.346 4.697 4.350 0.000 0.000 0.296 113 T C -1.636 173.080 174.700 0.026 0.000 1.205 113 T CA -0.587 61.534 62.100 0.035 0.000 1.009 113 T CB 1.848 70.750 68.868 0.056 0.000 1.368 113 T HN 0.257 nan 8.240 nan 0.000 0.509 114 Q N 1.743 121.553 119.800 0.016 0.000 2.316 114 Q HA 0.704 5.044 4.340 0.000 0.000 0.264 114 Q C -1.392 174.610 176.000 0.003 0.000 0.987 114 Q CA -0.691 55.116 55.803 0.005 0.000 0.852 114 Q CB 1.064 29.799 28.738 -0.005 0.000 1.287 114 Q HN 0.563 nan 8.270 nan 0.000 0.448 115 L N 2.813 124.040 121.223 0.007 0.000 2.331 115 L HA 0.504 4.844 4.340 0.000 0.000 0.275 115 L C -0.062 176.797 176.870 -0.018 0.000 1.022 115 L CA -0.985 53.860 54.840 0.008 0.000 0.812 115 L CB 1.643 43.730 42.059 0.047 0.000 1.257 115 L HN 0.629 nan 8.230 nan 0.000 0.435 116 N N 1.605 120.284 118.700 -0.035 0.000 2.426 116 N HA 0.342 5.082 4.740 0.000 0.000 0.275 116 N C -1.450 174.035 175.510 -0.041 0.000 1.019 116 N CA -0.246 52.780 53.050 -0.041 0.000 0.941 116 N CB 1.787 40.242 38.487 -0.053 0.000 1.123 116 N HN 0.262 nan 8.380 nan 0.000 0.486 117 V N 3.773 123.662 119.914 -0.041 0.000 2.409 117 V HA 0.329 4.449 4.120 0.000 0.000 0.291 117 V C -0.115 175.959 176.094 -0.035 0.000 1.020 117 V CA -0.712 61.559 62.300 -0.050 0.000 0.848 117 V CB 1.416 33.200 31.823 -0.066 0.000 0.990 117 V HN 0.648 nan 8.190 nan 0.000 0.430 118 Q N 4.141 123.925 119.800 -0.027 0.000 2.337 118 Q HA 0.541 4.881 4.340 0.000 0.000 0.270 118 Q C -0.497 175.514 176.000 0.019 0.000 1.043 118 Q CA -0.853 54.949 55.803 -0.002 0.000 0.794 118 Q CB 2.121 30.863 28.738 0.007 0.000 1.281 118 Q HN 0.754 nan 8.270 nan 0.000 0.446 119 R N 4.341 124.859 120.500 0.030 0.000 2.298 119 R HA 0.230 4.570 4.340 0.000 0.000 0.310 119 R C 0.103 176.445 176.300 0.071 0.000 1.068 119 R CA 0.087 56.220 56.100 0.055 0.000 0.957 119 R CB 0.461 30.793 30.300 0.053 0.000 1.003 119 R HN 0.821 nan 8.270 nan 0.000 0.454 120 L N 2.242 123.524 121.223 0.099 0.000 2.408 120 L HA 0.161 4.501 4.340 0.000 0.000 0.215 120 L C 0.594 177.514 176.870 0.083 0.000 1.081 120 L CA 0.246 55.147 54.840 0.102 0.000 0.840 120 L CB 0.201 42.347 42.059 0.146 0.000 1.002 120 L HN 0.749 nan 8.230 nan 0.000 0.468 121 S N -2.304 113.449 115.700 0.089 0.000 2.672 121 S HA 0.529 5.000 4.470 0.000 0.000 0.271 121 S C 0.470 175.118 174.600 0.080 0.000 1.171 121 S CA -0.145 58.099 58.200 0.073 0.000 0.817 121 S CB 1.458 64.698 63.200 0.066 0.000 1.150 121 S HN -0.057 nan 8.310 nan 0.000 0.478 122 A N 0.650 123.508 122.820 0.063 0.000 2.076 122 A HA 0.087 4.407 4.320 0.000 0.000 0.220 122 A C 1.859 179.489 177.584 0.078 0.000 1.160 122 A CA 2.217 54.291 52.037 0.061 0.000 0.653 122 A CB -1.355 17.668 19.000 0.039 0.000 0.801 122 A HN 1.520 nan 8.150 nan 0.000 0.455 123 T N -4.710 109.899 114.554 0.090 0.000 3.003 123 T HA 0.362 4.712 4.350 0.000 0.000 0.261 123 T C 0.494 175.318 174.700 0.207 0.000 1.003 123 T CA -0.187 61.974 62.100 0.102 0.000 0.917 123 T CB 0.066 68.964 68.868 0.051 0.000 1.084 123 T HN 0.338 nan 8.240 nan 0.000 0.522 124 R N 1.401 122.024 120.500 0.204 0.000 2.561 124 R HA 0.726 5.066 4.340 0.000 0.000 0.297 124 R C -1.174 175.252 176.300 0.209 0.000 0.969 124 R CA -1.077 55.163 56.100 0.233 0.000 0.879 124 R CB 1.379 31.785 30.300 0.176 0.000 1.178 124 R HN 0.528 nan 8.270 nan 0.000 0.445 125 I N 0.641 121.330 120.570 0.198 0.000 2.892 125 I HA 0.563 4.733 4.170 0.000 0.000 0.306 125 I C -1.105 175.078 176.117 0.109 0.000 1.078 125 I CA -1.241 60.119 61.300 0.099 0.000 1.032 125 I CB 2.462 40.431 38.000 -0.051 0.000 1.229 125 I HN 0.623 nan 8.210 nan 0.000 0.435 126 M N 5.254 124.861 119.600 0.011 0.000 2.253 126 M HA 0.654 5.134 4.480 0.000 0.000 0.314 126 M C -2.014 174.197 176.300 -0.147 0.000 1.019 126 M CA -0.602 54.587 55.300 -0.186 0.000 0.932 126 M CB 1.800 34.286 32.600 -0.191 0.000 1.606 126 M HN 0.572 nan 8.290 nan 0.000 0.430 127 V N 5.131 124.956 119.914 -0.148 0.000 2.448 127 V HA 0.542 4.662 4.120 0.000 0.000 0.295 127 V C -0.683 175.411 176.094 0.000 0.000 1.025 127 V CA -0.538 61.743 62.300 -0.032 0.000 0.859 127 V CB 1.787 33.646 31.823 0.061 0.000 0.988 127 V HN 0.899 nan 8.190 nan 0.000 0.431 128 Q N 2.627 122.412 119.800 -0.025 0.000 2.421 128 Q HA 0.422 4.762 4.340 0.000 0.000 0.280 128 Q C -0.857 174.973 176.000 -0.283 0.000 1.085 128 Q CA -0.974 54.720 55.803 -0.181 0.000 0.807 128 Q CB 2.531 31.143 28.738 -0.209 0.000 1.405 128 Q HN 0.864 nan 8.270 nan 0.000 0.419 129 N N 1.341 119.588 118.700 -0.755 0.000 2.468 129 N HA -0.076 4.664 4.740 0.000 0.000 0.265 129 N C 0.337 175.692 175.510 -0.258 0.000 1.199 129 N CA 0.142 52.883 53.050 -0.515 0.000 0.928 129 N CB 1.406 39.484 38.487 -0.681 0.000 1.059 129 N HN 0.647 nan 8.380 nan 0.000 0.467 130 Q N 2.125 121.844 119.800 -0.134 0.000 2.172 130 Q HA -0.058 4.282 4.340 0.000 0.000 0.200 130 Q C -0.038 175.915 176.000 -0.079 0.000 0.964 130 Q CA 0.940 56.690 55.803 -0.089 0.000 0.855 130 Q CB 0.120 28.827 28.738 -0.052 0.000 0.918 130 Q HN 0.815 nan 8.270 nan 0.000 0.444 131 S N -1.427 114.227 115.700 -0.077 0.000 2.632 131 S HA 0.735 5.205 4.470 0.000 0.000 0.289 131 S C -2.823 171.742 174.600 -0.058 0.000 1.115 131 S CA -1.792 56.376 58.200 -0.053 0.000 0.889 131 S CB 1.316 64.499 63.200 -0.028 0.000 1.116 131 S HN -0.067 nan 8.310 nan 0.000 0.486 132 P HA 0.214 nan 4.420 nan 0.000 0.261 132 P C -1.164 176.135 177.300 -0.002 0.000 1.173 132 P CA 0.013 63.102 63.100 -0.018 0.000 0.760 132 P CB 0.118 31.820 31.700 0.002 0.000 0.783 133 L N 5.004 126.233 121.223 0.011 0.000 2.356 133 L HA 0.492 4.832 4.340 0.000 0.000 0.277 133 L C -1.397 175.519 176.870 0.076 0.000 0.996 133 L CA -0.353 54.514 54.840 0.043 0.000 0.822 133 L CB 1.160 43.248 42.059 0.048 0.000 1.256 133 L HN 0.198 nan 8.230 nan 0.000 0.413 134 L N 5.623 126.896 121.223 0.083 0.000 2.346 134 L HA 0.582 4.923 4.340 0.000 0.000 0.276 134 L C -0.840 176.097 176.870 0.112 0.000 1.006 134 L CA -0.782 54.116 54.840 0.095 0.000 0.817 134 L CB 2.066 44.173 42.059 0.080 0.000 1.272 134 L HN 0.436 nan 8.230 nan 0.000 0.421 135 I N 2.649 123.293 120.570 0.123 0.000 2.404 135 I HA 0.328 4.499 4.170 0.000 0.000 0.293 135 I C -0.050 176.154 176.117 0.145 0.000 0.992 135 I CA -0.655 60.734 61.300 0.148 0.000 1.149 135 I CB 1.836 39.897 38.000 0.101 0.000 1.315 135 I HN 0.536 nan 8.210 nan 0.000 0.446 136 K N 4.551 125.052 120.400 0.169 0.000 2.234 136 K HA 0.465 4.785 4.320 0.000 0.000 0.277 136 K C 0.891 177.583 176.600 0.154 0.000 1.038 136 K CA -0.350 56.010 56.287 0.121 0.000 0.888 136 K CB 1.946 34.492 32.500 0.077 0.000 1.091 136 K HN 0.704 nan 8.250 nan 0.000 0.467 137 A N 3.274 126.160 122.820 0.111 0.000 1.948 137 A HA -0.252 4.068 4.320 0.000 0.000 0.220 137 A C 2.164 179.806 177.584 0.097 0.000 1.177 137 A CA 2.303 54.402 52.037 0.105 0.000 0.636 137 A CB -0.576 18.447 19.000 0.038 0.000 0.815 137 A HN 0.846 nan 8.150 nan 0.000 0.449 138 A N -0.188 122.663 122.820 0.051 0.000 2.024 138 A HA -0.198 4.122 4.320 0.000 0.000 0.220 138 A C 1.598 179.165 177.584 -0.027 0.000 1.164 138 A CA 1.861 53.907 52.037 0.016 0.000 0.643 138 A CB -0.547 18.454 19.000 0.002 0.000 0.806 138 A HN 0.481 nan 8.150 nan 0.000 0.451 139 D N -1.957 118.404 120.400 -0.064 0.000 2.348 139 D HA -0.053 4.587 4.640 0.000 0.000 0.216 139 D C 0.156 176.092 176.300 -0.607 0.000 0.970 139 D CA 1.030 54.841 54.000 -0.315 0.000 0.889 139 D CB -0.121 40.458 40.800 -0.369 0.000 0.912 139 D HN 0.694 nan 8.370 nan 0.000 0.524 140 Y N -0.750 119.565 120.300 0.024 0.000 2.707 140 Y HA 0.228 4.778 4.550 -0.000 0.000 0.249 140 Y C 0.781 176.749 175.900 0.113 0.000 1.166 140 Y CA -0.437 57.688 58.100 0.043 0.000 1.184 140 Y CB 0.506 38.985 38.460 0.032 0.000 1.240 140 Y HN -0.290 nan 8.280 nan 0.000 0.547 141 S N 0.652 116.439 115.700 0.145 0.000 3.641 141 S HA -0.192 4.278 4.470 0.000 0.000 0.346 141 S C 0.586 175.266 174.600 0.132 0.000 1.074 141 S CA 0.669 58.967 58.200 0.163 0.000 1.026 141 S CB -1.313 62.004 63.200 0.196 0.000 0.908 141 S HN 0.592 nan 8.310 nan 0.000 0.479 142 L N 0.009 121.243 121.223 0.019 0.000 2.640 142 L HA 0.230 4.571 4.340 0.000 0.000 0.230 142 L C 1.976 178.794 176.870 -0.086 0.000 1.123 142 L CA -0.001 54.751 54.840 -0.147 0.000 0.900 142 L CB -0.071 41.904 42.059 -0.140 0.000 1.146 142 L HN 0.366 nan 8.230 nan 0.000 0.484 143 E N 0.960 121.146 120.200 -0.023 0.000 2.077 143 E HA -0.223 4.127 4.350 0.000 0.000 0.193 143 E C 2.279 178.864 176.600 -0.025 0.000 0.989 143 E CA 1.361 57.751 56.400 -0.017 0.000 0.800 143 E CB -0.011 29.689 29.700 0.000 0.000 0.746 143 E HN 0.523 nan 8.360 nan 0.000 0.452 144 A N 1.092 123.904 122.820 -0.012 0.000 1.930 144 A HA -0.073 4.247 4.320 0.000 0.000 0.217 144 A C 2.403 179.972 177.584 -0.025 0.000 1.175 144 A CA 1.574 53.607 52.037 -0.007 0.000 0.627 144 A CB -0.968 18.046 19.000 0.023 0.000 0.815 144 A HN 0.358 nan 8.150 nan 0.000 0.443 145 G N 0.143 108.911 108.800 -0.053 0.000 2.418 145 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 145 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 145 G C 1.507 176.359 174.900 -0.080 0.000 1.158 145 G CA 1.121 46.177 45.100 -0.073 0.000 0.771 145 G HN 0.479 nan 8.290 nan 0.000 0.545 146 I N 0.483 121.000 120.570 -0.088 0.000 2.226 146 I HA -0.138 4.032 4.170 0.000 0.000 0.245 146 I C 2.649 178.738 176.117 -0.045 0.000 1.100 146 I CA 1.474 62.734 61.300 -0.066 0.000 1.374 146 I CB -0.138 37.832 38.000 -0.050 0.000 1.057 146 I HN 0.189 nan 8.210 nan 0.000 0.413 147 E N 0.934 121.111 120.200 -0.039 0.000 2.110 147 E HA -0.189 4.161 4.350 0.000 0.000 0.193 147 E C 2.023 178.595 176.600 -0.046 0.000 0.988 147 E CA 1.967 58.346 56.400 -0.035 0.000 0.804 147 E CB -0.216 29.467 29.700 -0.028 0.000 0.745 147 E HN 0.343 nan 8.360 nan 0.000 0.458 148 T N 1.040 115.560 114.554 -0.056 0.000 2.684 148 T HA -0.156 4.194 4.350 0.000 0.000 0.267 148 T C 1.822 176.475 174.700 -0.079 0.000 1.036 148 T CA 1.583 63.628 62.100 -0.092 0.000 1.148 148 T CB -0.326 68.475 68.868 -0.112 0.000 0.863 148 T HN 0.152 nan 8.240 nan 0.000 0.436 149 L N 0.424 121.620 121.223 -0.044 0.000 2.046 149 L HA -0.095 4.245 4.340 0.000 0.000 0.208 149 L C 2.889 179.742 176.870 -0.028 0.000 1.077 149 L CA 1.380 56.205 54.840 -0.026 0.000 0.747 149 L CB -0.579 41.464 42.059 -0.028 0.000 0.896 149 L HN 0.178 nan 8.230 nan 0.000 0.432 150 R N 0.797 121.278 120.500 -0.031 0.000 2.073 150 R HA -0.181 4.159 4.340 0.000 0.000 0.234 150 R C 2.010 178.293 176.300 -0.028 0.000 1.134 150 R CA 2.159 58.244 56.100 -0.024 0.000 0.952 150 R CB -0.258 30.029 30.300 -0.023 0.000 0.850 150 R HN 0.478 nan 8.270 nan 0.000 0.433 151 N N 0.074 118.750 118.700 -0.040 0.000 2.084 151 N HA -0.150 4.591 4.740 0.000 0.000 0.190 151 N C 1.889 177.371 175.510 -0.047 0.000 1.030 151 N CA 1.283 54.306 53.050 -0.045 0.000 0.849 151 N CB -0.090 38.363 38.487 -0.058 0.000 1.012 151 N HN 0.177 nan 8.380 nan 0.000 0.423 152 L N 0.326 121.514 121.223 -0.058 0.000 2.191 152 L HA -0.089 4.251 4.340 0.000 0.000 0.212 152 L C 2.088 178.944 176.870 -0.023 0.000 1.103 152 L CA 0.639 55.449 54.840 -0.049 0.000 0.769 152 L CB -0.298 41.726 42.059 -0.057 0.000 0.908 152 L HN 0.238 nan 8.230 nan 0.000 0.438 153 A N -1.707 121.103 122.820 -0.017 0.000 2.275 153 A HA 0.100 4.420 4.320 0.000 0.000 0.212 153 A C 1.310 178.889 177.584 -0.008 0.000 1.201 153 A CA 0.398 52.431 52.037 -0.008 0.000 0.843 153 A CB 0.061 19.059 19.000 -0.003 0.000 0.873 153 A HN 0.289 nan 8.150 nan 0.000 0.492 154 S N -1.167 114.526 115.700 -0.013 0.000 3.641 154 S HA -0.142 4.328 4.470 0.000 0.000 0.346 154 S C 0.097 174.692 174.600 -0.008 0.000 1.074 154 S CA 0.787 58.980 58.200 -0.011 0.000 1.026 154 S CB -2.072 61.123 63.200 -0.009 0.000 0.908 154 S HN 0.547 nan 8.310 nan 0.000 0.479 155 L N 1.550 122.767 121.223 -0.009 0.000 2.399 155 L HA 0.377 4.717 4.340 0.000 0.000 0.265 155 L C 1.809 178.675 176.870 -0.007 0.000 1.089 155 L CA -0.616 54.221 54.840 -0.006 0.000 0.802 155 L CB 0.421 42.478 42.059 -0.004 0.000 1.180 155 L HN 0.316 nan 8.230 nan 0.000 0.454 156 N N 1.005 119.702 118.700 -0.005 0.000 2.207 156 N HA -0.060 4.680 4.740 0.000 0.000 0.182 156 N C -0.056 175.450 175.510 -0.008 0.000 1.020 156 N CA 0.737 53.784 53.050 -0.006 0.000 0.858 156 N CB 0.451 38.936 38.487 -0.003 0.000 0.991 156 N HN 0.315 nan 8.380 nan 0.000 0.427 157 V N -0.077 119.832 119.914 -0.008 0.000 3.000 157 V HA 0.490 4.610 4.120 0.000 0.000 0.300 157 V C -1.808 174.278 176.094 -0.014 0.000 1.251 157 V CA -0.931 61.362 62.300 -0.012 0.000 0.972 157 V CB 2.165 33.979 31.823 -0.014 0.000 1.065 157 V HN 0.104 nan 8.190 nan 0.000 0.431 158 I N 4.451 125.011 120.570 -0.015 0.000 2.466 158 I HA 0.422 4.592 4.170 0.000 0.000 0.289 158 I C 0.282 176.387 176.117 -0.020 0.000 1.026 158 I CA -0.518 60.773 61.300 -0.013 0.000 1.078 158 I CB 2.140 40.137 38.000 -0.006 0.000 1.249 158 I HN 0.664 nan 8.210 nan 0.000 0.429 159 S N 2.658 118.338 115.700 -0.033 0.000 2.572 159 S HA 0.072 4.542 4.470 0.000 0.000 0.279 159 S C 1.220 175.816 174.600 -0.006 0.000 1.341 159 S CA 0.024 58.201 58.200 -0.039 0.000 1.043 159 S CB 0.637 63.788 63.200 -0.082 0.000 0.887 159 S HN 0.788 nan 8.310 nan 0.000 0.516 160 T N 0.934 115.488 114.554 -0.001 0.000 3.086 160 T HA 0.210 4.560 4.350 0.000 0.000 0.250 160 T C 0.432 175.154 174.700 0.037 0.000 1.074 160 T CA -0.179 61.931 62.100 0.017 0.000 0.988 160 T CB -0.215 68.660 68.868 0.012 0.000 0.988 160 T HN 0.484 nan 8.240 nan 0.000 0.530 161 T N 2.166 116.741 114.554 0.035 0.000 2.795 161 T HA 0.611 4.961 4.350 0.000 0.000 0.282 161 T C -0.762 173.985 174.700 0.078 0.000 0.980 161 T CA -0.491 61.643 62.100 0.058 0.000 1.012 161 T CB 1.848 70.744 68.868 0.047 0.000 0.936 161 T HN 0.053 nan 8.240 nan 0.000 0.457 162 V N 6.291 126.271 119.914 0.110 0.000 2.409 162 V HA 0.333 4.454 4.120 0.000 0.000 0.290 162 V C -2.429 173.762 176.094 0.161 0.000 1.017 162 V CA -2.177 60.217 62.300 0.157 0.000 0.841 162 V CB 1.591 33.529 31.823 0.193 0.000 1.003 162 V HN 0.680 nan 8.190 nan 0.000 0.426 163 P HA 0.220 nan 4.420 nan 0.000 0.268 163 P C -0.799 176.616 177.300 0.192 0.000 1.204 163 P CA 0.112 63.296 63.100 0.141 0.000 0.768 163 P CB 0.834 32.599 31.700 0.109 0.000 0.842 164 V N 4.074 124.093 119.914 0.176 0.000 2.588 164 V HA 0.412 4.532 4.120 0.000 0.000 0.304 164 V C -0.354 175.835 176.094 0.159 0.000 1.042 164 V CA -0.369 62.070 62.300 0.233 0.000 0.877 164 V CB 2.180 34.157 31.823 0.257 0.000 0.996 164 V HN 0.497 nan 8.190 nan 0.000 0.425 165 D N 3.624 124.130 120.400 0.177 0.000 2.601 165 D HA 0.722 5.362 4.640 0.000 0.000 0.230 165 D C -1.201 175.183 176.300 0.140 0.000 1.106 165 D CA 0.001 54.012 54.000 0.019 0.000 0.873 165 D CB 3.009 43.840 40.800 0.051 0.000 1.515 165 D HN 0.414 nan 8.370 nan 0.000 0.468 166 F N -1.687 118.253 119.950 -0.016 0.000 2.654 166 F HA 0.645 5.172 4.527 -0.000 0.000 0.308 166 F C -1.588 173.978 175.800 -0.390 0.000 1.108 166 F CA -1.052 56.843 58.000 -0.175 0.000 0.957 166 F CB 1.077 40.009 39.000 -0.113 0.000 1.309 166 F HN -0.006 nan 8.300 nan 0.000 0.446 167 V N 3.497 123.066 119.914 -0.576 0.000 2.447 167 V HA 0.485 4.605 4.120 0.000 0.000 0.292 167 V C -0.674 175.051 176.094 -0.615 0.000 1.021 167 V CA -0.585 61.319 62.300 -0.660 0.000 0.850 167 V CB 1.480 32.790 31.823 -0.855 0.000 1.005 167 V HN 0.756 nan 8.190 nan 0.000 0.426 168 L N 5.096 126.055 121.223 -0.441 0.000 2.313 168 L HA 0.648 4.988 4.340 0.000 0.000 0.283 168 L C -1.034 175.512 176.870 -0.541 0.000 1.013 168 L CA -0.333 54.281 54.840 -0.377 0.000 0.816 168 L CB 1.694 43.653 42.059 -0.168 0.000 1.236 168 L HN 0.432 nan 8.230 nan 0.000 0.419 169 F N 2.136 121.972 119.950 -0.189 0.000 2.427 169 F HA 0.478 5.006 4.527 0.001 0.000 0.346 169 F C -0.346 175.322 175.800 -0.220 0.000 1.120 169 F CA -0.475 57.461 58.000 -0.106 0.000 1.033 169 F CB 1.010 39.979 39.000 -0.052 0.000 1.126 169 F HN 0.213 nan 8.300 nan 0.000 0.462 170 Y N 1.245 121.620 120.300 0.125 0.000 2.393 170 Y HA 0.493 5.043 4.550 0.000 0.000 0.341 170 Y C -0.300 175.745 175.900 0.241 0.000 0.988 170 Y CA -0.963 57.206 58.100 0.114 0.000 1.078 170 Y CB 2.096 40.524 38.460 -0.053 0.000 1.203 170 Y HN 0.513 nan 8.280 nan 0.000 0.453 171 E N 1.786 122.232 120.200 0.411 0.000 2.234 171 E HA 0.764 5.114 4.350 0.000 0.000 0.266 171 E C -1.386 175.342 176.600 0.215 0.000 0.877 171 E CA -0.763 55.822 56.400 0.308 0.000 0.758 171 E CB 1.364 31.160 29.700 0.159 0.000 1.170 171 E HN 0.711 nan 8.360 nan 0.000 0.415 172 A N 5.135 127.973 122.820 0.029 0.000 2.340 172 A HA 0.570 4.890 4.320 0.000 0.000 0.268 172 A C -2.133 175.384 177.584 -0.110 0.000 1.100 172 A CA -1.092 50.781 52.037 -0.274 0.000 0.803 172 A CB 0.001 18.710 19.000 -0.485 0.000 1.043 172 A HN 0.608 nan 8.150 nan 0.000 0.488 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.068 63.100 -0.053 0.000 0.800 173 P CB 0.000 31.669 31.700 -0.051 0.000 0.726