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 2zwr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVFPVTLGP LQENAYLVET GEGPVLIDPG DEPEKLLALF QTTGLIPLAI DATA SEQUENCE LLTHAHFDHV GAVAPLVEAL DLPVYLHPLD LPLYEGADLA ARAWGLAIPK DATA SEQUENCE PPLPVRPLEE GMRLFGFQVL HLPGHSPGHV AFYDPEGAQV FSGDLLFRGS DATA SEQUENCE VGRYDLPGAD PKALFASLKR LLSLPPETRV HPGHGPGTTL GLEARTNPFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 R N 1.186 121.699 120.500 0.021 0.000 2.407 2 R HA 0.807 5.147 4.340 -0.000 0.000 0.303 2 R C -1.034 175.213 176.300 -0.088 0.000 0.981 2 R CA -0.730 55.340 56.100 -0.050 0.000 0.905 2 R CB 2.021 32.355 30.300 0.057 0.000 1.099 2 R HN 0.420 nan 8.270 nan 0.000 0.459 3 V N 4.331 124.064 119.914 -0.302 0.000 2.444 3 V HA 0.406 4.526 4.120 -0.000 0.000 0.294 3 V C -1.057 174.808 176.094 -0.383 0.000 1.022 3 V CA -0.689 61.522 62.300 -0.149 0.000 0.850 3 V CB 1.298 33.102 31.823 -0.033 0.000 0.992 3 V HN 0.590 nan 8.190 nan 0.000 0.426 4 F N 6.146 126.183 119.950 0.145 0.000 2.359 4 F HA 0.537 5.064 4.527 0.000 0.000 0.369 4 F C -2.371 173.489 175.800 0.101 0.000 1.084 4 F CA -2.433 55.635 58.000 0.113 0.000 1.096 4 F CB 1.664 40.709 39.000 0.076 0.000 1.335 4 F HN 0.317 nan 8.300 nan 0.000 0.457 5 P HA 0.350 nan 4.420 nan 0.000 0.282 5 P C -1.046 176.215 177.300 -0.065 0.000 1.249 5 P CA -0.513 62.556 63.100 -0.052 0.000 0.806 5 P CB 2.247 33.971 31.700 0.040 0.000 0.984 6 V N 2.291 122.089 119.914 -0.192 0.000 2.777 6 V HA 0.373 4.493 4.120 -0.000 0.000 0.306 6 V C -0.904 175.087 176.094 -0.172 0.000 1.112 6 V CA -0.316 61.909 62.300 -0.125 0.000 0.917 6 V CB 2.285 34.058 31.823 -0.084 0.000 1.018 6 V HN 0.490 nan 8.190 nan 0.000 0.426 7 T N 8.157 122.637 114.554 -0.122 0.000 2.806 7 T HA 0.681 5.031 4.350 -0.000 0.000 0.290 7 T C -0.481 174.156 174.700 -0.104 0.000 0.966 7 T CA -0.084 61.943 62.100 -0.122 0.000 1.060 7 T CB 0.612 69.430 68.868 -0.083 0.000 0.927 7 T HN 0.538 nan 8.240 nan 0.000 0.485 8 L N 2.321 123.474 121.223 -0.117 0.000 2.431 8 L HA 0.735 5.075 4.340 -0.000 0.000 0.266 8 L C 0.620 177.445 176.870 -0.075 0.000 0.978 8 L CA -0.843 53.940 54.840 -0.096 0.000 0.822 8 L CB 1.916 43.910 42.059 -0.109 0.000 1.310 8 L HN 0.951 nan 8.230 nan 0.000 0.409 9 G N 2.686 111.459 108.800 -0.045 0.000 2.781 9 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.683 9 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.683 9 G C -2.113 172.781 174.900 -0.010 0.000 1.390 9 G CA -0.359 44.731 45.100 -0.017 0.000 0.850 9 G HN 0.515 nan 8.290 nan 0.000 0.557 10 P HA -0.013 nan 4.420 nan 0.000 0.220 10 P C 1.607 178.899 177.300 -0.014 0.000 1.148 10 P CA 0.914 64.016 63.100 0.003 0.000 0.803 10 P CB 0.116 31.830 31.700 0.023 0.000 0.782 11 L N -0.890 120.329 121.223 -0.007 0.000 2.611 11 L HA 0.165 4.505 4.340 -0.000 0.000 0.229 11 L C 0.702 177.593 176.870 0.035 0.000 1.137 11 L CA 0.467 55.291 54.840 -0.027 0.000 0.901 11 L CB -1.712 40.314 42.059 -0.054 0.000 1.098 11 L HN 0.133 nan 8.230 nan 0.000 0.456 12 Q N 1.128 120.930 119.800 0.002 0.000 2.443 12 Q HA -0.218 4.122 4.340 -0.000 0.000 0.337 12 Q C 0.433 176.429 176.000 -0.007 0.000 1.401 12 Q CA 0.650 56.449 55.803 -0.007 0.000 0.943 12 Q CB -0.836 27.896 28.738 -0.009 0.000 1.177 12 Q HN 0.441 nan 8.270 nan 0.000 0.394 13 E N 1.241 121.355 120.200 -0.143 0.000 2.277 13 E HA 0.215 4.565 4.350 -0.000 0.000 0.274 13 E C -0.741 175.655 176.600 -0.340 0.000 1.022 13 E CA -0.494 55.646 56.400 -0.434 0.000 0.853 13 E CB 0.740 30.111 29.700 -0.548 0.000 1.086 13 E HN 0.361 nan 8.360 nan 0.000 0.397 14 N N 1.644 120.135 118.700 -0.349 0.000 2.426 14 N HA 0.375 5.115 4.740 -0.000 0.000 0.257 14 N C -0.698 174.599 175.510 -0.355 0.000 1.002 14 N CA -0.480 52.375 53.050 -0.324 0.000 0.942 14 N CB 1.605 39.940 38.487 -0.253 0.000 1.112 14 N HN 0.447 nan 8.380 nan 0.000 0.499 15 A N 2.486 125.080 122.820 -0.377 0.000 2.293 15 A HA 0.554 4.874 4.320 -0.000 0.000 0.302 15 A C -1.230 176.066 177.584 -0.479 0.000 1.119 15 A CA -0.272 51.609 52.037 -0.260 0.000 0.823 15 A CB 0.286 19.208 19.000 -0.130 0.000 1.097 15 A HN 0.665 nan 8.150 nan 0.000 0.491 16 Y N 0.460 120.780 120.300 0.034 0.000 2.329 16 Y HA 0.445 4.995 4.550 0.000 0.000 0.328 16 Y C -0.431 175.452 175.900 -0.029 0.000 0.992 16 Y CA -0.604 57.513 58.100 0.030 0.000 1.151 16 Y CB 1.880 40.357 38.460 0.029 0.000 1.150 16 Y HN 0.573 nan 8.280 nan 0.000 0.450 17 L N 5.316 126.651 121.223 0.187 0.000 2.261 17 L HA 0.695 5.035 4.340 -0.000 0.000 0.289 17 L C -1.146 175.844 176.870 0.200 0.000 1.059 17 L CA -0.416 54.521 54.840 0.162 0.000 0.816 17 L CB 0.463 42.652 42.059 0.217 0.000 1.191 17 L HN 0.424 nan 8.230 nan 0.000 0.431 18 V N 4.869 124.815 119.914 0.054 0.000 2.487 18 V HA 0.373 4.493 4.120 -0.000 0.000 0.298 18 V C -0.111 176.002 176.094 0.031 0.000 1.028 18 V CA -0.798 61.530 62.300 0.046 0.000 0.860 18 V CB 1.630 33.403 31.823 -0.084 0.000 0.991 18 V HN 0.729 nan 8.190 nan 0.000 0.427 19 E N 3.175 123.426 120.200 0.085 0.000 2.180 19 E HA 0.416 4.766 4.350 -0.000 0.000 0.283 19 E C 0.110 176.710 176.600 0.000 0.000 1.061 19 E CA -0.219 56.209 56.400 0.047 0.000 0.861 19 E CB 0.933 30.690 29.700 0.095 0.000 1.056 19 E HN 0.897 nan 8.360 nan 0.000 0.407 20 T N 0.421 114.961 114.554 -0.024 0.000 2.937 20 T HA 0.422 4.772 4.350 -0.000 0.000 0.283 20 T C 1.225 175.906 174.700 -0.032 0.000 1.012 20 T CA -0.287 61.774 62.100 -0.065 0.000 0.997 20 T CB 1.566 70.382 68.868 -0.087 0.000 1.136 20 T HN 0.379 nan 8.240 nan 0.000 0.551 21 G N -0.498 108.265 108.800 -0.062 0.000 2.498 21 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.219 21 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.219 21 G C 0.894 175.778 174.900 -0.027 0.000 1.119 21 G CA 0.304 45.377 45.100 -0.046 0.000 0.766 21 G HN 0.840 nan 8.290 nan 0.000 0.552 22 E N -0.431 119.770 120.200 0.002 0.000 2.499 22 E HA 0.432 4.782 4.350 -0.000 0.000 0.199 22 E C 0.862 177.541 176.600 0.132 0.000 1.016 22 E CA 0.127 56.542 56.400 0.024 0.000 0.933 22 E CB 0.630 30.283 29.700 -0.079 0.000 1.050 22 E HN 0.406 nan 8.360 nan 0.000 0.462 23 G N 1.784 110.641 108.800 0.096 0.000 2.612 23 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 23 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 23 G C -3.053 171.864 174.900 0.029 0.000 1.274 23 G CA -1.363 43.781 45.100 0.074 0.000 0.849 23 G HN -0.107 nan 8.290 nan 0.000 0.595 24 P HA 0.487 nan 4.420 nan 0.000 0.275 24 P C 0.187 177.325 177.300 -0.270 0.000 1.227 24 P CA -0.170 62.855 63.100 -0.126 0.000 0.781 24 P CB 1.351 32.968 31.700 -0.139 0.000 0.906 25 V N 0.729 120.457 119.914 -0.309 0.000 3.001 25 V HA 0.680 4.800 4.120 -0.000 0.000 0.314 25 V C -1.002 174.926 176.094 -0.276 0.000 1.099 25 V CA -1.214 60.821 62.300 -0.440 0.000 0.989 25 V CB 2.083 33.508 31.823 -0.663 0.000 1.040 25 V HN 0.272 nan 8.190 nan 0.000 0.434 26 L N 3.590 124.666 121.223 -0.246 0.000 2.319 26 L HA 0.667 5.007 4.340 -0.000 0.000 0.281 26 L C -0.614 176.172 176.870 -0.141 0.000 1.005 26 L CA -0.336 54.434 54.840 -0.117 0.000 0.828 26 L CB 0.889 42.942 42.059 -0.009 0.000 1.227 26 L HN 0.688 nan 8.230 nan 0.000 0.415 27 I N 5.190 125.683 120.570 -0.128 0.000 2.315 27 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 27 I C -0.290 175.864 176.117 0.061 0.000 1.006 27 I CA -0.575 60.664 61.300 -0.102 0.000 1.265 27 I CB 0.772 38.662 38.000 -0.183 0.000 1.387 27 I HN 0.609 nan 8.210 nan 0.000 0.475 28 D N 5.925 126.381 120.400 0.094 0.000 2.812 28 D HA -0.114 4.526 4.640 -0.000 0.000 0.237 28 D C -2.257 174.074 176.300 0.052 0.000 1.162 28 D CA 0.242 54.325 54.000 0.139 0.000 0.740 28 D CB -0.748 40.220 40.800 0.280 0.000 1.000 28 D HN 0.332 nan 8.370 nan 0.000 0.416 29 P HA 0.155 nan 4.420 nan 0.000 0.268 29 P C 1.254 178.556 177.300 0.003 0.000 1.485 29 P CA 0.024 63.134 63.100 0.017 0.000 1.102 29 P CB 0.748 32.477 31.700 0.049 0.000 1.501 30 G N 1.893 110.663 108.800 -0.050 0.000 2.464 30 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.217 30 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.217 30 G C 0.244 175.133 174.900 -0.020 0.000 1.138 30 G CA 0.472 45.535 45.100 -0.062 0.000 0.793 30 G HN 0.452 nan 8.290 nan 0.000 0.539 31 D N -2.087 118.294 120.400 -0.033 0.000 2.764 31 D HA 0.136 4.776 4.640 -0.000 0.000 0.293 31 D C -1.017 175.258 176.300 -0.041 0.000 1.287 31 D CA -0.629 53.360 54.000 -0.018 0.000 0.768 31 D CB 0.040 40.836 40.800 -0.006 0.000 1.288 31 D HN 0.094 nan 8.370 nan 0.000 0.426 32 E N -0.384 119.794 120.200 -0.037 0.000 2.252 32 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 32 E C -1.920 174.633 176.600 -0.079 0.000 1.352 32 E CA 0.337 56.705 56.400 -0.054 0.000 0.682 32 E CB -0.639 29.025 29.700 -0.060 0.000 1.142 32 E HN 0.289 nan 8.360 nan 0.000 0.367 33 P HA -0.213 nan 4.420 nan 0.000 0.218 33 P C 0.899 178.114 177.300 -0.141 0.000 1.148 33 P CA 1.499 64.543 63.100 -0.093 0.000 0.822 33 P CB 0.235 31.903 31.700 -0.053 0.000 0.784 34 E N 0.703 120.837 120.200 -0.110 0.000 2.110 34 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 34 E C 2.082 178.590 176.600 -0.154 0.000 0.988 34 E CA 1.183 57.513 56.400 -0.117 0.000 0.804 34 E CB -0.860 28.793 29.700 -0.078 0.000 0.745 34 E HN 0.284 nan 8.360 nan 0.000 0.458 35 K N 0.380 120.693 120.400 -0.144 0.000 2.097 35 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 35 K C 1.908 178.367 176.600 -0.235 0.000 1.050 35 K CA 0.790 56.986 56.287 -0.152 0.000 0.938 35 K CB -0.054 32.378 32.500 -0.113 0.000 0.718 35 K HN 0.078 nan 8.250 nan 0.000 0.442 36 L N 0.556 121.597 121.223 -0.304 0.000 2.027 36 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 36 L C 2.239 178.469 176.870 -1.067 0.000 1.074 36 L CA 0.968 55.492 54.840 -0.527 0.000 0.745 36 L CB -0.377 41.440 42.059 -0.404 0.000 0.898 36 L HN 0.173 nan 8.230 nan 0.000 0.433 37 L N -0.276 120.454 121.223 -0.823 0.000 2.043 37 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 37 L C 2.819 179.433 176.870 -0.428 0.000 1.075 37 L CA 1.356 55.778 54.840 -0.697 0.000 0.752 37 L CB -0.756 41.136 42.059 -0.278 0.000 0.891 37 L HN 0.281 nan 8.230 nan 0.000 0.432 38 A N -0.473 122.165 122.820 -0.303 0.000 1.969 38 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 38 A C 2.186 179.673 177.584 -0.161 0.000 1.169 38 A CA 1.369 53.301 52.037 -0.176 0.000 0.635 38 A CB -0.556 18.366 19.000 -0.131 0.000 0.810 38 A HN 0.312 nan 8.150 nan 0.000 0.445 39 L N -0.992 120.093 121.223 -0.229 0.000 2.046 39 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 39 L C 2.080 178.940 176.870 -0.018 0.000 1.077 39 L CA 1.794 56.551 54.840 -0.140 0.000 0.747 39 L CB -0.844 41.142 42.059 -0.123 0.000 0.896 39 L HN 0.366 nan 8.230 nan 0.000 0.432 40 F N -0.332 119.552 119.950 -0.111 0.000 2.161 40 F HA -0.232 4.295 4.527 -0.000 0.000 0.300 40 F C 2.587 178.319 175.800 -0.114 0.000 1.089 40 F CA 0.979 58.911 58.000 -0.113 0.000 1.282 40 F CB -1.485 37.469 39.000 -0.076 0.000 1.010 40 F HN 0.235 nan 8.300 nan 0.000 0.485 41 Q N -0.130 119.713 119.800 0.072 0.000 2.046 41 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 41 Q C 2.361 178.343 176.000 -0.029 0.000 0.975 41 Q CA 2.191 58.002 55.803 0.013 0.000 0.836 41 Q CB -1.395 27.337 28.738 -0.009 0.000 0.896 41 Q HN 0.559 nan 8.270 nan 0.000 0.428 42 T N -1.800 112.719 114.554 -0.059 0.000 3.023 42 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 42 T C 1.871 176.490 174.700 -0.135 0.000 1.093 42 T CA 1.525 63.578 62.100 -0.077 0.000 1.129 42 T CB -0.303 68.524 68.868 -0.068 0.000 0.899 42 T HN 0.374 nan 8.240 nan 0.000 0.491 43 T N -2.431 111.996 114.554 -0.212 0.000 3.037 43 T HA 0.440 4.790 4.350 -0.000 0.000 0.252 43 T C 1.959 176.541 174.700 -0.195 0.000 1.073 43 T CA 0.580 62.460 62.100 -0.368 0.000 1.091 43 T CB -0.473 67.943 68.868 -0.753 0.000 0.935 43 T HN 0.894 nan 8.240 nan 0.000 0.488 44 G N 1.504 110.241 108.800 -0.106 0.000 2.153 44 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.252 44 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.252 44 G C -0.151 174.707 174.900 -0.070 0.000 0.994 44 G CA 0.302 45.365 45.100 -0.061 0.000 0.698 44 G HN 0.643 nan 8.290 nan 0.000 0.521 45 L N 0.350 121.515 121.223 -0.098 0.000 2.313 45 L HA 0.648 4.988 4.340 -0.000 0.000 0.283 45 L C 0.413 177.141 176.870 -0.237 0.000 1.013 45 L CA -1.043 53.719 54.840 -0.129 0.000 0.816 45 L CB 1.598 43.585 42.059 -0.120 0.000 1.236 45 L HN 0.052 nan 8.230 nan 0.000 0.419 46 I N 5.042 125.453 120.570 -0.265 0.000 2.330 46 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 46 I C -2.027 173.845 176.117 -0.410 0.000 1.001 46 I CA -2.039 59.005 61.300 -0.427 0.000 1.193 46 I CB 1.512 39.365 38.000 -0.244 0.000 1.345 46 I HN 0.339 nan 8.210 nan 0.000 0.461 47 P HA 0.089 nan 4.420 nan 0.000 0.269 47 P C 0.268 177.416 177.300 -0.253 0.000 1.209 47 P CA -0.068 62.799 63.100 -0.388 0.000 0.776 47 P CB 1.394 32.851 31.700 -0.405 0.000 0.876 48 L N 0.504 121.605 121.223 -0.203 0.000 2.554 48 L HA 0.354 4.694 4.340 -0.000 0.000 0.225 48 L C 1.078 177.925 176.870 -0.039 0.000 1.104 48 L CA 0.391 55.188 54.840 -0.071 0.000 0.866 48 L CB 0.006 42.110 42.059 0.074 0.000 1.047 48 L HN 0.477 nan 8.230 nan 0.000 0.468 49 A N -0.060 122.655 122.820 -0.175 0.000 2.597 49 A HA 0.633 4.953 4.320 -0.000 0.000 0.292 49 A C -1.398 176.108 177.584 -0.130 0.000 1.057 49 A CA -0.481 51.514 52.037 -0.071 0.000 0.674 49 A CB 1.099 20.101 19.000 0.003 0.000 1.278 49 A HN -0.020 nan 8.150 nan 0.000 0.416 50 I N 1.128 121.702 120.570 0.007 0.000 2.354 50 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 50 I C -1.160 174.980 176.117 0.040 0.000 0.989 50 I CA -0.665 60.634 61.300 -0.001 0.000 1.188 50 I CB 1.455 39.490 38.000 0.059 0.000 1.342 50 I HN 0.425 nan 8.210 nan 0.000 0.457 51 L N 7.658 128.817 121.223 -0.108 0.000 2.313 51 L HA 0.516 4.856 4.340 -0.000 0.000 0.283 51 L C -0.519 176.357 176.870 0.010 0.000 1.013 51 L CA -0.255 54.492 54.840 -0.154 0.000 0.816 51 L CB 1.517 43.110 42.059 -0.776 0.000 1.236 51 L HN 0.388 nan 8.230 nan 0.000 0.419 52 L N 2.673 124.044 121.223 0.247 0.000 2.305 52 L HA 0.382 4.722 4.340 -0.000 0.000 0.284 52 L C 1.364 178.434 176.870 0.333 0.000 1.013 52 L CA -0.415 54.580 54.840 0.258 0.000 0.819 52 L CB 1.710 43.877 42.059 0.180 0.000 1.227 52 L HN 0.802 nan 8.230 nan 0.000 0.417 53 T N -1.780 112.944 114.554 0.283 0.000 2.746 53 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 53 T C 0.623 175.209 174.700 -0.190 0.000 1.039 53 T CA 1.240 63.337 62.100 -0.004 0.000 1.142 53 T CB -0.212 68.646 68.868 -0.016 0.000 0.866 53 T HN 0.762 nan 8.240 nan 0.000 0.444 54 H N -1.394 117.495 119.070 -0.300 0.000 2.902 54 H HA 0.646 5.202 4.556 0.000 0.000 0.297 54 H C -0.803 174.482 175.328 -0.072 0.000 1.406 54 H CA -0.581 55.315 56.048 -0.252 0.000 1.134 54 H CB 1.102 30.615 29.762 -0.415 0.000 1.833 54 H HN 0.146 nan 8.280 nan 0.000 0.527 55 A N 0.358 123.120 122.820 -0.097 0.000 2.637 55 A HA 0.198 4.518 4.320 -0.000 0.000 0.293 55 A C -0.263 177.377 177.584 0.094 0.000 1.216 55 A CA -0.466 51.605 52.037 0.057 0.000 0.956 55 A CB -1.121 18.038 19.000 0.265 0.000 1.174 55 A HN 0.648 nan 8.150 nan 0.000 0.525 56 H N -0.672 118.390 119.070 -0.012 0.000 2.972 56 H HA 0.082 4.638 4.556 0.000 0.000 0.343 56 H C 1.276 176.637 175.328 0.056 0.000 1.054 56 H CA 0.515 56.601 56.048 0.063 0.000 1.412 56 H CB 0.384 30.211 29.762 0.109 0.000 1.385 56 H HN 0.611 nan 8.280 nan 0.000 0.600 57 F N 1.293 121.403 119.950 0.266 0.000 2.192 57 F HA -0.228 4.299 4.527 0.000 0.000 0.301 57 F C 1.813 177.691 175.800 0.129 0.000 1.079 57 F CA 0.943 59.034 58.000 0.153 0.000 1.303 57 F CB -0.182 38.894 39.000 0.128 0.000 1.024 57 F HN 0.534 nan 8.300 nan 0.000 0.494 58 D N -0.845 119.376 120.400 -0.297 0.000 2.371 58 D HA -0.190 4.450 4.640 -0.000 0.000 0.221 58 D C 1.222 177.414 176.300 -0.180 0.000 0.986 58 D CA 1.022 54.917 54.000 -0.175 0.000 0.899 58 D CB -1.066 39.568 40.800 -0.277 0.000 0.902 58 D HN 0.573 nan 8.370 nan 0.000 0.530 59 H N -0.195 118.843 119.070 -0.054 0.000 2.705 59 H HA 0.160 4.716 4.556 0.000 0.000 0.269 59 H C 1.440 176.767 175.328 -0.001 0.000 0.998 59 H CA 0.568 56.579 56.048 -0.062 0.000 1.193 59 H CB 1.589 31.229 29.762 -0.204 0.000 1.485 59 H HN 0.174 nan 8.280 nan 0.000 0.521 60 V N -3.443 116.543 119.914 0.120 0.000 3.382 60 V HA 0.423 4.543 4.120 -0.000 0.000 0.296 60 V C 1.872 178.002 176.094 0.060 0.000 1.529 60 V CA 0.539 62.900 62.300 0.102 0.000 1.048 60 V CB 0.327 32.206 31.823 0.094 0.000 0.878 60 V HN 0.180 nan 8.190 nan 0.000 0.442 61 G N 0.906 109.751 108.800 0.075 0.000 2.498 61 G HA2 0.100 4.060 3.960 -0.000 0.000 0.219 61 G HA3 0.100 4.060 3.960 -0.000 0.000 0.219 61 G C 1.174 176.092 174.900 0.029 0.000 1.119 61 G CA 1.083 46.220 45.100 0.063 0.000 0.766 61 G HN 1.000 nan 8.290 nan 0.000 0.552 62 A N -0.495 122.340 122.820 0.025 0.000 2.431 62 A HA 0.555 4.875 4.320 -0.000 0.000 0.239 62 A C 2.085 179.690 177.584 0.035 0.000 1.230 62 A CA 0.286 52.332 52.037 0.016 0.000 0.928 62 A CB 0.313 19.311 19.000 -0.003 0.000 1.006 62 A HN 0.102 nan 8.150 nan 0.000 0.520 63 V N 0.323 120.266 119.914 0.049 0.000 2.255 63 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 63 V C 3.079 179.210 176.094 0.061 0.000 1.051 63 V CA 2.297 64.642 62.300 0.076 0.000 1.018 63 V CB -1.147 30.748 31.823 0.120 0.000 0.641 63 V HN 0.593 nan 8.190 nan 0.000 0.445 64 A N 1.030 123.870 122.820 0.034 0.000 1.873 64 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 64 A C 0.794 178.396 177.584 0.031 0.000 1.193 64 A CA 2.340 54.394 52.037 0.029 0.000 0.629 64 A CB -2.111 16.893 19.000 0.006 0.000 0.826 64 A HN 0.587 nan 8.150 nan 0.000 0.447 65 P HA -0.137 nan 4.420 nan 0.000 0.216 65 P C 1.519 178.842 177.300 0.039 0.000 1.150 65 P CA 1.034 64.148 63.100 0.023 0.000 0.837 65 P CB -0.229 31.477 31.700 0.009 0.000 0.786 66 L N -1.089 120.168 121.223 0.055 0.000 2.156 66 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 66 L C 2.670 179.586 176.870 0.076 0.000 1.095 66 L CA 0.946 55.840 54.840 0.089 0.000 0.770 66 L CB -0.899 41.234 42.059 0.123 0.000 0.914 66 L HN -0.165 nan 8.230 nan 0.000 0.439 67 V N -0.034 119.918 119.914 0.063 0.000 2.358 67 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 67 V C 2.464 178.583 176.094 0.042 0.000 1.047 67 V CA 1.823 64.155 62.300 0.054 0.000 1.035 67 V CB -0.360 31.499 31.823 0.060 0.000 0.658 67 V HN 0.477 nan 8.190 nan 0.000 0.452 68 E N 0.236 120.459 120.200 0.038 0.000 2.058 68 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 68 E C 2.195 178.813 176.600 0.030 0.000 0.997 68 E CA 1.570 57.988 56.400 0.030 0.000 0.801 68 E CB -0.196 29.519 29.700 0.024 0.000 0.746 68 E HN 0.573 nan 8.360 nan 0.000 0.450 69 A N 0.149 122.992 122.820 0.038 0.000 1.930 69 A HA -0.001 4.318 4.320 -0.000 0.000 0.215 69 A C 1.864 179.473 177.584 0.041 0.000 1.176 69 A CA 0.856 52.918 52.037 0.041 0.000 0.632 69 A CB 0.015 19.047 19.000 0.054 0.000 0.819 69 A HN 0.300 nan 8.150 nan 0.000 0.445 70 L N -1.313 119.936 121.223 0.044 0.000 3.016 70 L HA 0.182 4.522 4.340 -0.000 0.000 0.267 70 L C -0.569 176.313 176.870 0.021 0.000 1.182 70 L CA -0.128 54.730 54.840 0.029 0.000 0.997 70 L CB 0.303 42.378 42.059 0.027 0.000 1.354 70 L HN 0.151 nan 8.230 nan 0.000 0.569 71 D N 1.261 121.676 120.400 0.025 0.000 2.708 71 D HA -0.185 4.455 4.640 -0.000 0.000 0.236 71 D C -0.075 176.239 176.300 0.025 0.000 1.146 71 D CA 0.939 54.953 54.000 0.023 0.000 0.662 71 D CB -1.241 39.570 40.800 0.018 0.000 1.059 71 D HN 0.221 nan 8.370 nan 0.000 0.428 72 L N 0.757 121.997 121.223 0.029 0.000 2.360 72 L HA 0.257 4.597 4.340 -0.000 0.000 0.276 72 L C -1.396 175.495 176.870 0.035 0.000 1.121 72 L CA -1.454 53.405 54.840 0.032 0.000 0.845 72 L CB 0.227 42.303 42.059 0.028 0.000 1.143 72 L HN -0.149 nan 8.230 nan 0.000 0.452 73 P HA 0.077 nan 4.420 nan 0.000 0.271 73 P C -0.811 176.492 177.300 0.004 0.000 1.216 73 P CA -0.173 62.921 63.100 -0.010 0.000 0.776 73 P CB 1.138 32.845 31.700 0.012 0.000 0.881 74 V N 4.258 124.115 119.914 -0.096 0.000 2.409 74 V HA 0.253 4.373 4.120 -0.000 0.000 0.291 74 V C -0.455 175.537 176.094 -0.170 0.000 1.020 74 V CA -0.512 61.767 62.300 -0.035 0.000 0.848 74 V CB 0.570 32.398 31.823 0.008 0.000 0.990 74 V HN 0.388 nan 8.190 nan 0.000 0.430 75 Y N 5.497 125.803 120.300 0.010 0.000 2.328 75 Y HA 0.725 5.275 4.550 0.000 0.000 0.337 75 Y C -0.142 175.785 175.900 0.045 0.000 1.008 75 Y CA -0.477 57.646 58.100 0.039 0.000 1.129 75 Y CB 1.709 40.232 38.460 0.105 0.000 1.185 75 Y HN 0.557 nan 8.280 nan 0.000 0.476 76 L N 3.235 124.516 121.223 0.098 0.000 2.472 76 L HA 0.381 4.721 4.340 -0.000 0.000 0.260 76 L C -0.980 175.931 176.870 0.067 0.000 0.963 76 L CA -0.658 54.222 54.840 0.066 0.000 0.829 76 L CB 1.499 43.487 42.059 -0.118 0.000 1.348 76 L HN 0.605 nan 8.230 nan 0.000 0.408 77 H N 5.940 125.027 119.070 0.028 0.000 3.004 77 H HA 0.155 4.711 4.556 -0.000 0.000 0.316 77 H C -1.820 173.491 175.328 -0.029 0.000 1.014 77 H CA -0.675 55.368 56.048 -0.009 0.000 1.454 77 H CB 1.522 31.280 29.762 -0.008 0.000 1.472 77 H HN 0.489 nan 8.280 nan 0.000 0.571 78 P HA -0.151 nan 4.420 nan 0.000 0.221 78 P C 1.668 179.011 177.300 0.071 0.000 1.145 78 P CA 0.834 63.891 63.100 -0.072 0.000 0.795 78 P CB 0.285 31.892 31.700 -0.155 0.000 0.775 79 L N -0.649 120.730 121.223 0.260 0.000 2.465 79 L HA -0.066 4.274 4.340 -0.000 0.000 0.224 79 L C 1.377 178.349 176.870 0.171 0.000 1.145 79 L CA 1.114 56.088 54.840 0.224 0.000 0.834 79 L CB -0.646 41.566 42.059 0.255 0.000 0.944 79 L HN -0.108 nan 8.230 nan 0.000 0.451 80 D N -1.021 119.483 120.400 0.174 0.000 2.340 80 D HA 0.005 4.645 4.640 -0.000 0.000 0.217 80 D C 1.910 178.298 176.300 0.146 0.000 1.081 80 D CA 0.013 54.099 54.000 0.142 0.000 0.842 80 D CB 0.466 41.346 40.800 0.133 0.000 0.934 80 D HN -0.007 nan 8.370 nan 0.000 0.511 81 L N 1.124 122.413 121.223 0.110 0.000 2.012 81 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 81 L C -0.650 176.323 176.870 0.170 0.000 1.073 81 L CA 2.005 56.913 54.840 0.114 0.000 0.748 81 L CB -1.800 40.291 42.059 0.053 0.000 0.891 81 L HN 0.062 nan 8.230 nan 0.000 0.431 82 P HA -0.147 nan 4.420 nan 0.000 0.216 82 P C 2.222 179.616 177.300 0.156 0.000 1.150 82 P CA 1.171 64.349 63.100 0.129 0.000 0.837 82 P CB 0.064 31.827 31.700 0.105 0.000 0.786 83 L N -2.611 118.719 121.223 0.179 0.000 2.046 83 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 83 L C 2.571 179.579 176.870 0.230 0.000 1.077 83 L CA 1.553 56.518 54.840 0.210 0.000 0.747 83 L CB -0.978 41.210 42.059 0.215 0.000 0.896 83 L HN -0.030 nan 8.230 nan 0.000 0.432 84 Y N 1.082 121.444 120.300 0.104 0.000 2.181 84 Y HA -0.259 4.291 4.550 0.000 0.000 0.288 84 Y C 2.492 178.444 175.900 0.087 0.000 1.146 84 Y CA 1.761 59.918 58.100 0.094 0.000 1.164 84 Y CB -0.030 38.474 38.460 0.073 0.000 0.982 84 Y HN 0.172 nan 8.280 nan 0.000 0.515 85 E N -0.937 119.399 120.200 0.227 0.000 2.153 85 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 85 E C 1.774 178.402 176.600 0.048 0.000 0.988 85 E CA 0.958 57.433 56.400 0.125 0.000 0.811 85 E CB -0.306 29.480 29.700 0.143 0.000 0.746 85 E HN 0.545 nan 8.360 nan 0.000 0.466 86 G N -0.147 108.694 108.800 0.069 0.000 3.502 86 G HA2 0.272 4.232 3.960 -0.000 0.000 0.267 86 G HA3 0.272 4.232 3.960 -0.000 0.000 0.267 86 G C 1.210 176.145 174.900 0.059 0.000 1.090 86 G CA 0.349 45.481 45.100 0.053 0.000 0.795 86 G HN 0.226 nan 8.290 nan 0.000 0.535 87 A N 1.941 124.793 122.820 0.053 0.000 1.940 87 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 87 A C 2.162 179.784 177.584 0.063 0.000 1.176 87 A CA 2.045 54.152 52.037 0.117 0.000 0.631 87 A CB -0.236 18.816 19.000 0.086 0.000 0.814 87 A HN 0.439 nan 8.150 nan 0.000 0.446 88 D N 0.472 120.865 120.400 -0.011 0.000 2.178 88 D HA -0.145 4.495 4.640 -0.000 0.000 0.202 88 D C 1.846 178.101 176.300 -0.075 0.000 0.974 88 D CA 1.174 55.145 54.000 -0.049 0.000 0.841 88 D CB -0.707 40.065 40.800 -0.047 0.000 0.953 88 D HN 0.498 nan 8.370 nan 0.000 0.478 89 L N 0.576 121.772 121.223 -0.045 0.000 2.056 89 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 89 L C 2.920 179.743 176.870 -0.078 0.000 1.078 89 L CA 1.208 56.017 54.840 -0.053 0.000 0.749 89 L CB -0.572 41.473 42.059 -0.023 0.000 0.901 89 L HN 0.057 nan 8.230 nan 0.000 0.433 90 A N 0.283 123.084 122.820 -0.032 0.000 1.877 90 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 90 A C 2.573 180.002 177.584 -0.258 0.000 1.186 90 A CA 1.709 53.744 52.037 -0.003 0.000 0.620 90 A CB -0.734 18.421 19.000 0.258 0.000 0.822 90 A HN 0.382 nan 8.150 nan 0.000 0.443 91 A N -0.291 122.162 122.820 -0.612 0.000 1.908 91 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 91 A C 2.260 179.615 177.584 -0.381 0.000 1.181 91 A CA 1.880 53.308 52.037 -1.014 0.000 0.627 91 A CB -0.546 18.010 19.000 -0.740 0.000 0.818 91 A HN 0.556 nan 8.150 nan 0.000 0.445 92 R N -0.434 119.926 120.500 -0.234 0.000 2.127 92 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 92 R C 2.184 178.399 176.300 -0.141 0.000 1.134 92 R CA 1.335 57.350 56.100 -0.142 0.000 0.975 92 R CB -0.363 29.873 30.300 -0.107 0.000 0.865 92 R HN 0.464 nan 8.270 nan 0.000 0.447 93 A N -0.300 122.396 122.820 -0.206 0.000 1.969 93 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 93 A C 1.307 178.656 177.584 -0.392 0.000 1.169 93 A CA 0.867 52.717 52.037 -0.312 0.000 0.635 93 A CB -0.684 18.071 19.000 -0.409 0.000 0.810 93 A HN 0.574 nan 8.150 nan 0.000 0.445 94 W N -0.938 120.287 121.300 -0.125 0.000 3.256 94 W HA 0.373 5.033 4.660 -0.000 0.000 0.269 94 W C 1.547 178.023 176.519 -0.072 0.000 1.310 94 W CA 0.570 57.870 57.345 -0.076 0.000 1.673 94 W CB 0.130 29.558 29.460 -0.053 0.000 1.115 94 W HN 0.532 nan 8.180 nan 0.000 0.686 95 G N 0.681 109.516 108.800 0.059 0.000 2.136 95 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.242 95 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.242 95 G C -0.187 174.725 174.900 0.020 0.000 0.989 95 G CA -0.242 44.876 45.100 0.030 0.000 0.682 95 G HN 0.181 nan 8.290 nan 0.000 0.522 96 L N 0.192 121.411 121.223 -0.006 0.000 2.325 96 L HA 0.788 5.128 4.340 -0.000 0.000 0.278 96 L C 0.590 177.420 176.870 -0.067 0.000 1.023 96 L CA -0.636 54.187 54.840 -0.029 0.000 0.811 96 L CB 2.059 44.102 42.059 -0.026 0.000 1.249 96 L HN 0.256 nan 8.230 nan 0.000 0.431 97 A N 4.827 127.626 122.820 -0.035 0.000 2.258 97 A HA 0.789 5.109 4.320 -0.000 0.000 0.316 97 A C -0.538 177.033 177.584 -0.023 0.000 1.279 97 A CA -0.417 51.598 52.037 -0.036 0.000 0.876 97 A CB 0.319 19.305 19.000 -0.022 0.000 1.170 97 A HN 0.692 nan 8.150 nan 0.000 0.520 98 I N 0.377 120.929 120.570 -0.030 0.000 2.828 98 I HA 0.739 4.909 4.170 -0.000 0.000 0.302 98 I C -2.594 173.511 176.117 -0.019 0.000 1.101 98 I CA -2.665 58.630 61.300 -0.008 0.000 1.031 98 I CB 2.264 40.279 38.000 0.025 0.000 1.231 98 I HN 0.346 nan 8.210 nan 0.000 0.427 99 P HA 0.104 nan 4.420 nan 0.000 0.275 99 P C -0.949 176.328 177.300 -0.038 0.000 1.227 99 P CA -0.369 62.718 63.100 -0.021 0.000 0.781 99 P CB 0.888 32.581 31.700 -0.013 0.000 0.906 100 K N 3.819 124.193 120.400 -0.044 0.000 2.472 100 K HA 0.094 4.414 4.320 -0.000 0.000 0.280 100 K C -2.069 174.469 176.600 -0.102 0.000 1.028 100 K CA -1.184 55.061 56.287 -0.071 0.000 1.045 100 K CB -0.397 32.075 32.500 -0.046 0.000 0.902 100 K HN 0.299 nan 8.250 nan 0.000 0.478 101 P HA 0.066 nan 4.420 nan 0.000 0.267 101 P C -2.507 174.713 177.300 -0.132 0.000 1.205 101 P CA -1.033 61.874 63.100 -0.321 0.000 0.765 101 P CB 0.345 31.451 31.700 -0.991 0.000 0.828 102 P HA 0.203 nan 4.420 nan 0.000 0.279 102 P C -0.778 176.667 177.300 0.241 0.000 1.239 102 P CA 0.029 63.204 63.100 0.126 0.000 0.789 102 P CB 0.868 32.624 31.700 0.093 0.000 0.933 103 L N 4.329 125.652 121.223 0.168 0.000 2.344 103 L HA 0.554 4.894 4.340 -0.000 0.000 0.272 103 L C -1.261 175.644 176.870 0.058 0.000 1.035 103 L CA -1.762 53.156 54.840 0.129 0.000 0.807 103 L CB 0.710 42.838 42.059 0.115 0.000 1.237 103 L HN 0.385 nan 8.230 nan 0.000 0.442 104 P HA 0.422 nan 4.420 nan 0.000 0.280 104 P C -1.155 176.104 177.300 -0.067 0.000 1.272 104 P CA -0.446 62.645 63.100 -0.016 0.000 0.819 104 P CB 1.623 33.303 31.700 -0.034 0.000 1.122 105 V N -1.835 117.994 119.914 -0.142 0.000 2.881 105 V HA 0.646 4.766 4.120 -0.000 0.000 0.316 105 V C -0.043 175.910 176.094 -0.235 0.000 1.070 105 V CA -1.170 60.990 62.300 -0.232 0.000 0.976 105 V CB 1.547 33.142 31.823 -0.381 0.000 1.038 105 V HN 0.431 nan 8.190 nan 0.000 0.446 106 R N 2.563 122.853 120.500 -0.350 0.000 2.428 106 R HA 0.538 4.878 4.340 -0.000 0.000 0.294 106 R C -2.588 173.580 176.300 -0.220 0.000 1.000 106 R CA -1.798 54.073 56.100 -0.381 0.000 0.960 106 R CB 1.534 31.349 30.300 -0.809 0.000 1.076 106 R HN 0.625 nan 8.270 nan 0.000 0.475 107 P HA 0.157 nan 4.420 nan 0.000 0.277 107 P C -0.711 176.647 177.300 0.096 0.000 1.240 107 P CA -0.149 62.927 63.100 -0.039 0.000 0.798 107 P CB 0.919 32.571 31.700 -0.081 0.000 0.979 108 L N 1.171 122.426 121.223 0.054 0.000 2.313 108 L HA 0.649 4.989 4.340 -0.000 0.000 0.268 108 L C 0.529 177.364 176.870 -0.059 0.000 1.010 108 L CA -0.616 54.291 54.840 0.111 0.000 0.814 108 L CB 1.610 43.799 42.059 0.216 0.000 1.304 108 L HN 0.449 nan 8.230 nan 0.000 0.441 109 E N 0.515 120.737 120.200 0.037 0.000 2.375 109 E HA 0.160 4.510 4.350 -0.000 0.000 0.280 109 E C -1.409 175.252 176.600 0.101 0.000 0.972 109 E CA -0.792 55.610 56.400 0.004 0.000 0.782 109 E CB 1.932 31.609 29.700 -0.038 0.000 1.229 109 E HN 0.508 nan 8.360 nan 0.000 0.439 110 E N 1.833 122.110 120.200 0.129 0.000 2.652 110 E HA 0.159 4.509 4.350 -0.000 0.000 0.255 110 E C 0.816 177.470 176.600 0.090 0.000 0.952 110 E CA 2.246 58.722 56.400 0.127 0.000 0.947 110 E CB 0.163 29.946 29.700 0.139 0.000 0.912 110 E HN 0.808 nan 8.360 nan 0.000 0.489 111 G N 3.724 112.580 108.800 0.093 0.000 2.217 111 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.246 111 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.246 111 G C 0.464 175.414 174.900 0.085 0.000 0.990 111 G CA 0.162 45.312 45.100 0.083 0.000 0.627 111 G HN 0.656 nan 8.290 nan 0.000 0.522 112 M N 0.839 120.494 119.600 0.092 0.000 2.250 112 M HA 0.481 4.961 4.480 -0.000 0.000 0.337 112 M C 0.418 176.786 176.300 0.114 0.000 1.161 112 M CA 0.307 55.663 55.300 0.093 0.000 1.088 112 M CB 0.313 32.977 32.600 0.108 0.000 1.639 112 M HN 0.203 nan 8.290 nan 0.000 0.447 113 R N 5.332 125.880 120.500 0.081 0.000 2.343 113 R HA 0.701 5.041 4.340 -0.000 0.000 0.320 113 R C -1.347 174.975 176.300 0.037 0.000 0.956 113 R CA -0.381 55.765 56.100 0.077 0.000 0.836 113 R CB 1.125 31.445 30.300 0.032 0.000 1.151 113 R HN 0.719 nan 8.270 nan 0.000 0.450 114 L N -0.268 121.001 121.223 0.077 0.000 2.513 114 L HA 0.598 4.938 4.340 -0.000 0.000 0.261 114 L C -0.908 176.027 176.870 0.108 0.000 0.945 114 L CA -0.966 53.855 54.840 -0.032 0.000 0.848 114 L CB 1.494 43.508 42.059 -0.074 0.000 1.334 114 L HN 0.659 nan 8.230 nan 0.000 0.407 115 F N 2.707 122.601 119.950 -0.092 0.000 3.079 115 F HA -0.115 4.412 4.527 -0.000 0.000 0.274 115 F C 1.577 177.186 175.800 -0.318 0.000 0.940 115 F CA 1.693 59.605 58.000 -0.147 0.000 0.932 115 F CB -1.564 37.374 39.000 -0.103 0.000 0.891 115 F HN 1.169 nan 8.300 nan 0.000 0.722 116 G N -2.073 106.629 108.800 -0.163 0.000 2.159 116 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.256 116 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.256 116 G C 0.049 174.741 174.900 -0.347 0.000 0.977 116 G CA 0.031 44.959 45.100 -0.286 0.000 0.652 116 G HN 0.431 nan 8.290 nan 0.000 0.531 117 F N 0.254 120.251 119.950 0.079 0.000 2.470 117 F HA 0.669 5.196 4.527 -0.000 0.000 0.329 117 F C 0.516 176.399 175.800 0.139 0.000 1.072 117 F CA -0.984 57.098 58.000 0.137 0.000 0.989 117 F CB 1.668 40.824 39.000 0.260 0.000 1.193 117 F HN 0.098 nan 8.300 nan 0.000 0.481 118 Q N 1.713 121.737 119.800 0.374 0.000 2.271 118 Q HA 0.539 4.879 4.340 -0.000 0.000 0.258 118 Q C -1.519 174.658 176.000 0.294 0.000 0.936 118 Q CA -0.670 55.303 55.803 0.282 0.000 0.909 118 Q CB 1.667 30.553 28.738 0.247 0.000 1.253 118 Q HN 0.558 nan 8.270 nan 0.000 0.440 119 V N 5.183 125.223 119.914 0.210 0.000 2.455 119 V HA 0.164 4.284 4.120 -0.000 0.000 0.273 119 V C -0.398 175.741 176.094 0.075 0.000 1.045 119 V CA -0.443 61.919 62.300 0.102 0.000 0.976 119 V CB 0.845 32.733 31.823 0.109 0.000 0.993 119 V HN 0.646 nan 8.190 nan 0.000 0.475 120 L N 5.076 126.303 121.223 0.007 0.000 2.280 120 L HA 0.380 4.720 4.340 -0.000 0.000 0.287 120 L C 0.214 177.086 176.870 0.002 0.000 1.023 120 L CA -0.213 54.631 54.840 0.007 0.000 0.819 120 L CB 0.804 42.839 42.059 -0.040 0.000 1.212 120 L HN 0.626 nan 8.230 nan 0.000 0.420 121 H N 5.595 124.630 119.070 -0.057 0.000 2.864 121 H HA 0.332 4.888 4.556 -0.000 0.000 0.281 121 H C -1.009 174.248 175.328 -0.117 0.000 1.093 121 H CA -0.243 55.741 56.048 -0.106 0.000 1.453 121 H CB 0.622 30.338 29.762 -0.077 0.000 1.462 121 H HN 0.503 nan 8.280 nan 0.000 0.480 122 L N 9.382 130.357 121.223 -0.414 0.000 2.488 122 L HA 0.282 4.622 4.340 -0.000 0.000 0.250 122 L C -2.353 174.255 176.870 -0.438 0.000 1.280 122 L CA -1.743 52.870 54.840 -0.379 0.000 0.929 122 L CB 1.458 43.370 42.059 -0.244 0.000 1.200 122 L HN 0.542 nan 8.230 nan 0.000 0.495 123 P HA 0.423 nan 4.420 nan 0.000 0.277 123 P C 0.528 177.660 177.300 -0.280 0.000 1.271 123 P CA 0.296 63.164 63.100 -0.387 0.000 0.795 123 P CB 2.216 33.688 31.700 -0.381 0.000 1.101 124 G N -0.344 108.342 108.800 -0.189 0.000 3.638 124 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.196 124 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.196 124 G C 1.155 175.995 174.900 -0.101 0.000 1.315 124 G CA 0.480 45.482 45.100 -0.163 0.000 0.944 124 G HN 0.641 nan 8.290 nan 0.000 0.434 125 H N 1.769 120.679 119.070 -0.267 0.000 2.403 125 H HA 0.458 5.014 4.556 -0.000 0.000 0.298 125 H C 1.332 176.647 175.328 -0.023 0.000 1.059 125 H CA 2.505 58.452 56.048 -0.168 0.000 1.363 125 H CB 0.177 29.718 29.762 -0.369 0.000 1.410 125 H HN 0.805 nan 8.280 nan 0.000 0.528 126 S N -2.049 113.613 115.700 -0.064 0.000 2.570 126 S HA 0.286 4.756 4.470 -0.000 0.000 0.270 126 S C -2.445 172.156 174.600 0.001 0.000 1.149 126 S CA -1.112 57.062 58.200 -0.043 0.000 0.837 126 S CB 2.020 65.140 63.200 -0.134 0.000 1.124 126 S HN -0.081 nan 8.310 nan 0.000 0.465 127 P HA 0.136 nan 4.420 nan 0.000 0.218 127 P C 1.048 178.415 177.300 0.111 0.000 1.149 127 P CA 1.476 64.612 63.100 0.059 0.000 0.817 127 P CB -0.270 31.481 31.700 0.086 0.000 0.785 128 G N -1.543 107.312 108.800 0.092 0.000 3.707 128 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.286 128 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.286 128 G C -0.085 174.827 174.900 0.021 0.000 1.112 128 G CA 0.007 45.124 45.100 0.028 0.000 0.861 128 G HN 0.242 nan 8.290 nan 0.000 0.534 129 H N 1.352 120.366 119.070 -0.093 0.000 2.848 129 H HA 0.337 4.893 4.556 -0.000 0.000 0.317 129 H C -0.030 175.197 175.328 -0.168 0.000 1.046 129 H CA 0.344 56.311 56.048 -0.135 0.000 1.470 129 H CB 1.357 30.971 29.762 -0.245 0.000 1.483 129 H HN 0.140 nan 8.280 nan 0.000 0.548 130 V N 2.288 122.114 119.914 -0.145 0.000 3.103 130 V HA 0.920 5.040 4.120 -0.000 0.000 0.318 130 V C -0.414 175.521 176.094 -0.264 0.000 1.114 130 V CA -0.768 61.425 62.300 -0.178 0.000 1.020 130 V CB 1.521 33.172 31.823 -0.286 0.000 1.085 130 V HN 0.893 nan 8.190 nan 0.000 0.446 131 A N 1.148 123.788 122.820 -0.301 0.000 2.374 131 A HA 0.896 5.216 4.320 -0.000 0.000 0.317 131 A C -1.227 176.110 177.584 -0.411 0.000 1.094 131 A CA -0.509 51.365 52.037 -0.272 0.000 0.765 131 A CB 1.231 20.181 19.000 -0.083 0.000 1.268 131 A HN 0.798 nan 8.150 nan 0.000 0.438 132 F N 1.734 121.699 119.950 0.025 0.000 2.334 132 F HA 0.397 4.924 4.527 0.000 0.000 0.367 132 F C -0.396 175.516 175.800 0.186 0.000 1.115 132 F CA -0.239 57.714 58.000 -0.079 0.000 1.116 132 F CB 0.940 39.522 39.000 -0.698 0.000 1.230 132 F HN 0.561 nan 8.300 nan 0.000 0.484 133 Y N 3.291 123.798 120.300 0.345 0.000 2.331 133 Y HA 0.395 4.944 4.550 -0.001 0.000 0.338 133 Y C -0.746 175.430 175.900 0.461 0.000 0.992 133 Y CA -1.858 56.440 58.100 0.330 0.000 1.121 133 Y CB 1.192 39.750 38.460 0.164 0.000 1.184 133 Y HN 0.561 nan 8.280 nan 0.000 0.469 134 D N 8.895 129.309 120.400 0.022 0.000 2.458 134 D HA 0.351 4.991 4.640 -0.000 0.000 0.258 134 D C -2.119 173.885 176.300 -0.493 0.000 1.134 134 D CA -2.533 51.380 54.000 -0.145 0.000 0.915 134 D CB 1.431 42.308 40.800 0.128 0.000 1.028 134 D HN 0.302 nan 8.370 nan 0.000 0.508 135 P HA -0.155 nan 4.420 nan 0.000 0.218 135 P C 1.228 178.412 177.300 -0.194 0.000 1.149 135 P CA 1.359 64.127 63.100 -0.553 0.000 0.817 135 P CB 0.262 31.743 31.700 -0.366 0.000 0.785 136 E N 0.507 120.611 120.200 -0.160 0.000 2.072 136 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 136 E C 2.287 178.854 176.600 -0.054 0.000 0.985 136 E CA 1.466 57.814 56.400 -0.085 0.000 0.801 136 E CB -1.902 27.747 29.700 -0.084 0.000 0.750 136 E HN 0.382 nan 8.360 nan 0.000 0.452 137 G N -1.428 107.340 108.800 -0.052 0.000 2.985 137 G HA2 0.398 4.358 3.960 -0.000 0.000 0.209 137 G HA3 0.398 4.358 3.960 -0.000 0.000 0.209 137 G C 1.008 175.917 174.900 0.016 0.000 1.165 137 G CA 0.650 45.747 45.100 -0.006 0.000 0.776 137 G HN 1.450 nan 8.290 nan 0.000 0.541 138 A N -0.053 122.767 122.820 -0.000 0.000 2.362 138 A HA -0.059 4.261 4.320 -0.000 0.000 0.290 138 A C 0.433 178.065 177.584 0.080 0.000 1.441 138 A CA 1.465 53.533 52.037 0.052 0.000 0.743 138 A CB -2.061 16.966 19.000 0.044 0.000 1.125 138 A HN 1.210 nan 8.150 nan 0.000 0.378 139 Q N -1.504 118.366 119.800 0.117 0.000 2.435 139 Q HA 0.836 5.176 4.340 -0.000 0.000 0.282 139 Q C -1.303 174.823 176.000 0.209 0.000 1.020 139 Q CA -0.641 55.224 55.803 0.103 0.000 0.820 139 Q CB 2.214 31.021 28.738 0.115 0.000 1.436 139 Q HN 1.227 nan 8.270 nan 0.000 0.395 140 V N 2.245 122.181 119.914 0.037 0.000 2.760 140 V HA 0.601 4.721 4.120 -0.000 0.000 0.309 140 V C -1.910 174.079 176.094 -0.175 0.000 1.077 140 V CA -0.590 61.778 62.300 0.112 0.000 0.910 140 V CB 1.889 33.788 31.823 0.127 0.000 1.008 140 V HN 0.778 nan 8.190 nan 0.000 0.424 141 F N 5.056 125.064 119.950 0.097 0.000 2.291 141 F HA 0.373 4.899 4.527 -0.000 0.000 0.368 141 F C 1.213 177.050 175.800 0.063 0.000 1.085 141 F CA -0.211 57.801 58.000 0.020 0.000 1.165 141 F CB 1.646 40.600 39.000 -0.077 0.000 1.429 141 F HN 0.588 nan 8.300 nan 0.000 0.503 142 S N 0.503 116.283 115.700 0.133 0.000 2.568 142 S HA 0.463 4.933 4.470 -0.000 0.000 0.232 142 S C 1.320 176.023 174.600 0.172 0.000 0.975 142 S CA -0.135 58.114 58.200 0.082 0.000 0.949 142 S CB -0.200 62.979 63.200 -0.035 0.000 0.829 142 S HN 0.945 nan 8.310 nan 0.000 0.479 143 G N 2.998 111.952 108.800 0.256 0.000 2.634 143 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.309 143 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.309 143 G C -0.207 174.863 174.900 0.284 0.000 1.265 143 G CA 0.737 46.032 45.100 0.326 0.000 0.998 143 G HN 0.486 nan 8.290 nan 0.000 0.551 144 D N 0.637 121.153 120.400 0.193 0.000 2.460 144 D HA 0.407 5.047 4.640 -0.000 0.000 0.229 144 D C 2.066 177.858 176.300 -0.847 0.000 1.170 144 D CA 0.120 53.973 54.000 -0.244 0.000 0.827 144 D CB 0.332 40.866 40.800 -0.442 0.000 0.973 144 D HN 0.242 nan 8.370 nan 0.000 0.496 145 L N -0.347 120.461 121.223 -0.692 0.000 2.007 145 L HA 0.122 4.462 4.340 -0.000 0.000 0.205 145 L C 0.837 177.251 176.870 -0.761 0.000 1.073 145 L CA 0.870 55.276 54.840 -0.724 0.000 0.744 145 L CB -0.448 41.301 42.059 -0.517 0.000 0.898 145 L HN 0.242 nan 8.230 nan 0.000 0.435 146 L N -0.721 120.108 121.223 -0.656 0.000 2.409 146 L HA 0.657 4.997 4.340 -0.000 0.000 0.272 146 L C -0.902 175.720 176.870 -0.413 0.000 0.980 146 L CA -0.386 54.141 54.840 -0.522 0.000 0.826 146 L CB 1.589 43.481 42.059 -0.278 0.000 1.268 146 L HN -0.014 nan 8.230 nan 0.000 0.407 147 F N 2.107 122.015 119.950 -0.071 0.000 2.518 147 F HA 0.616 5.143 4.527 0.000 0.000 0.338 147 F C 0.327 176.126 175.800 -0.002 0.000 1.065 147 F CA -1.097 56.893 58.000 -0.017 0.000 1.012 147 F CB 0.583 39.579 39.000 -0.006 0.000 1.297 147 F HN 0.385 nan 8.300 nan 0.000 0.489 148 R N 0.845 121.491 120.500 0.244 0.000 2.387 148 R HA 0.424 4.764 4.340 -0.000 0.000 0.321 148 R C 0.610 176.998 176.300 0.148 0.000 1.174 148 R CA 0.654 56.837 56.100 0.137 0.000 1.002 148 R CB -0.793 29.564 30.300 0.095 0.000 1.028 148 R HN 0.869 nan 8.270 nan 0.000 0.482 149 G N 1.199 110.085 108.800 0.143 0.000 2.157 149 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 149 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 149 G C 0.059 175.111 174.900 0.253 0.000 0.979 149 G CA 0.239 45.437 45.100 0.162 0.000 0.650 149 G HN 0.879 nan 8.290 nan 0.000 0.529 150 S N -2.229 113.631 115.700 0.267 0.000 2.724 150 S HA 0.842 5.312 4.470 -0.000 0.000 0.278 150 S C -0.645 173.925 174.600 -0.050 0.000 1.190 150 S CA 0.656 59.017 58.200 0.267 0.000 0.860 150 S CB 1.550 64.940 63.200 0.317 0.000 1.206 150 S HN 1.826 nan 8.310 nan 0.000 0.507 151 V N -0.531 119.112 119.914 -0.452 0.000 3.160 151 V HA 0.988 5.108 4.120 -0.000 0.000 0.310 151 V C 0.479 176.204 176.094 -0.616 0.000 1.181 151 V CA -0.320 61.562 62.300 -0.695 0.000 1.047 151 V CB 0.838 32.197 31.823 -0.774 0.000 1.068 151 V HN 1.246 nan 8.190 nan 0.000 0.441 152 G N 0.815 109.155 108.800 -0.766 0.000 2.414 152 G HA2 0.309 4.269 3.960 -0.000 0.000 0.236 152 G HA3 0.309 4.269 3.960 -0.000 0.000 0.236 152 G C 0.140 175.044 174.900 0.006 0.000 1.293 152 G CA -0.435 44.413 45.100 -0.421 0.000 0.869 152 G HN 0.925 nan 8.290 nan 0.000 0.556 153 R N 0.290 120.909 120.500 0.199 0.000 2.638 153 R HA 0.016 4.356 4.340 -0.000 0.000 0.268 153 R C -0.264 176.150 176.300 0.190 0.000 1.006 153 R CA 0.570 56.736 56.100 0.109 0.000 1.088 153 R CB 0.188 30.536 30.300 0.081 0.000 0.950 153 R HN 0.786 nan 8.270 nan 0.000 0.419 154 Y N -0.255 120.060 120.300 0.024 0.000 2.699 154 Y HA 0.293 4.844 4.550 0.001 0.000 0.282 154 Y C -0.130 175.782 175.900 0.020 0.000 1.058 154 Y CA -1.039 57.061 58.100 0.000 0.000 1.194 154 Y CB 0.013 38.465 38.460 -0.014 0.000 1.193 154 Y HN 0.556 nan 8.280 nan 0.000 0.562 155 D N -0.563 119.787 120.400 -0.084 0.000 2.503 155 D HA 0.157 4.797 4.640 -0.000 0.000 0.218 155 D C 0.003 176.298 176.300 -0.009 0.000 1.183 155 D CA 0.008 53.978 54.000 -0.049 0.000 0.827 155 D CB -0.033 40.708 40.800 -0.099 0.000 1.034 155 D HN 0.392 nan 8.370 nan 0.000 0.510 156 L N 0.296 121.499 121.223 -0.034 0.000 2.448 156 L HA 0.426 4.766 4.340 -0.000 0.000 0.258 156 L C -2.017 174.869 176.870 0.026 0.000 1.104 156 L CA -2.173 52.637 54.840 -0.050 0.000 0.800 156 L CB 0.522 42.431 42.059 -0.250 0.000 1.241 156 L HN -0.304 nan 8.230 nan 0.000 0.472 157 P HA 0.046 nan 4.420 nan 0.000 0.261 157 P C 0.499 177.909 177.300 0.184 0.000 1.183 157 P CA 0.878 64.061 63.100 0.138 0.000 0.761 157 P CB 0.445 32.252 31.700 0.178 0.000 0.785 158 G N 2.259 111.132 108.800 0.121 0.000 2.199 158 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.254 158 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.254 158 G C 0.494 175.432 174.900 0.064 0.000 0.982 158 G CA -0.059 45.100 45.100 0.098 0.000 0.632 158 G HN 0.849 nan 8.290 nan 0.000 0.529 159 A N 0.022 122.876 122.820 0.058 0.000 2.520 159 A HA 0.472 4.792 4.320 -0.000 0.000 0.235 159 A C 0.294 177.913 177.584 0.057 0.000 1.065 159 A CA 1.199 53.263 52.037 0.045 0.000 0.764 159 A CB 0.393 19.430 19.000 0.062 0.000 1.002 159 A HN 0.644 nan 8.150 nan 0.000 0.502 160 D N 2.208 122.634 120.400 0.044 0.000 2.328 160 D HA 0.342 4.982 4.640 -0.000 0.000 0.243 160 D C -2.316 173.990 176.300 0.011 0.000 1.324 160 D CA -1.377 52.643 54.000 0.032 0.000 0.966 160 D CB 1.469 42.270 40.800 0.003 0.000 1.324 160 D HN 0.076 nan 8.370 nan 0.000 0.549 161 P HA -0.176 nan 4.420 nan 0.000 0.216 161 P C 1.337 178.638 177.300 0.001 0.000 1.153 161 P CA 1.000 64.078 63.100 -0.036 0.000 0.858 161 P CB 0.467 32.205 31.700 0.064 0.000 0.789 162 K N -0.620 119.797 120.400 0.029 0.000 2.103 162 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 162 K C 2.155 178.757 176.600 0.003 0.000 1.052 162 K CA 1.109 57.419 56.287 0.039 0.000 0.945 162 K CB -1.332 31.179 32.500 0.018 0.000 0.722 162 K HN 0.108 nan 8.250 nan 0.000 0.443 163 A N 0.788 123.585 122.820 -0.038 0.000 1.902 163 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 163 A C 2.163 179.656 177.584 -0.152 0.000 1.181 163 A CA 1.845 53.830 52.037 -0.086 0.000 0.623 163 A CB -0.661 18.283 19.000 -0.093 0.000 0.818 163 A HN 0.455 nan 8.150 nan 0.000 0.443 164 L N -1.463 119.637 121.223 -0.205 0.000 2.012 164 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 164 L C 2.176 178.782 176.870 -0.441 0.000 1.073 164 L CA 2.056 56.666 54.840 -0.384 0.000 0.748 164 L CB -0.693 41.053 42.059 -0.522 0.000 0.891 164 L HN 0.356 nan 8.230 nan 0.000 0.431 165 F N -0.445 119.380 119.950 -0.208 0.000 2.259 165 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 165 F C 2.449 178.166 175.800 -0.138 0.000 1.088 165 F CA 1.003 58.901 58.000 -0.171 0.000 1.358 165 F CB -1.033 37.873 39.000 -0.156 0.000 1.040 165 F HN 0.181 nan 8.300 nan 0.000 0.505 166 A N -0.682 122.146 122.820 0.012 0.000 1.902 166 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 166 A C 2.405 179.932 177.584 -0.095 0.000 1.181 166 A CA 2.034 54.050 52.037 -0.036 0.000 0.623 166 A CB -1.071 17.903 19.000 -0.043 0.000 0.818 166 A HN 0.282 nan 8.150 nan 0.000 0.443 167 S N -0.229 115.375 115.700 -0.160 0.000 2.382 167 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 167 S C 1.801 176.278 174.600 -0.205 0.000 1.027 167 S CA 1.429 59.504 58.200 -0.209 0.000 0.991 167 S CB -0.420 62.608 63.200 -0.286 0.000 0.823 167 S HN 0.507 nan 8.310 nan 0.000 0.469 168 L N 1.106 122.199 121.223 -0.217 0.000 2.093 168 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 168 L C 2.677 179.479 176.870 -0.112 0.000 1.085 168 L CA 1.056 55.779 54.840 -0.194 0.000 0.755 168 L CB -0.506 41.421 42.059 -0.220 0.000 0.904 168 L HN 0.193 nan 8.230 nan 0.000 0.435 169 K N -0.096 120.264 120.400 -0.068 0.000 2.063 169 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 169 K C 2.266 178.823 176.600 -0.071 0.000 1.048 169 K CA 1.248 57.507 56.287 -0.046 0.000 0.928 169 K CB -0.309 32.177 32.500 -0.024 0.000 0.713 169 K HN 0.279 nan 8.250 nan 0.000 0.442 170 R N -0.261 120.184 120.500 -0.091 0.000 2.083 170 R HA -0.075 4.265 4.340 -0.000 0.000 0.237 170 R C 2.413 178.634 176.300 -0.132 0.000 1.137 170 R CA 1.779 57.817 56.100 -0.103 0.000 0.951 170 R CB -0.821 29.413 30.300 -0.111 0.000 0.851 170 R HN 0.316 nan 8.270 nan 0.000 0.434 171 L N 1.002 122.133 121.223 -0.153 0.000 2.017 171 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 171 L C 1.908 178.684 176.870 -0.156 0.000 1.073 171 L CA 1.604 56.337 54.840 -0.179 0.000 0.745 171 L CB -0.456 41.490 42.059 -0.189 0.000 0.894 171 L HN 0.127 nan 8.230 nan 0.000 0.432 172 L N -0.307 120.845 121.223 -0.117 0.000 2.622 172 L HA -0.002 4.338 4.340 -0.000 0.000 0.233 172 L C 2.301 179.126 176.870 -0.075 0.000 1.156 172 L CA 1.455 56.243 54.840 -0.087 0.000 0.866 172 L CB -1.555 40.468 42.059 -0.060 0.000 0.980 172 L HN 0.596 nan 8.230 nan 0.000 0.448 173 S N -1.649 113.999 115.700 -0.087 0.000 2.524 173 S HA 0.104 4.574 4.470 -0.000 0.000 0.216 173 S C 0.919 175.470 174.600 -0.081 0.000 0.987 173 S CA -0.359 57.798 58.200 -0.071 0.000 0.909 173 S CB -0.016 63.147 63.200 -0.063 0.000 0.781 173 S HN 0.243 nan 8.310 nan 0.000 0.521 174 L N 1.726 122.871 121.223 -0.130 0.000 2.472 174 L HA 0.359 4.699 4.340 -0.000 0.000 0.260 174 L C -2.248 174.586 176.870 -0.061 0.000 1.209 174 L CA -2.248 52.505 54.840 -0.145 0.000 0.817 174 L CB -0.439 41.423 42.059 -0.329 0.000 1.106 174 L HN 0.007 nan 8.230 nan 0.000 0.479 175 P HA -0.045 nan 4.420 nan 0.000 0.263 175 P C -1.926 175.375 177.300 0.002 0.000 1.175 175 P CA -0.726 62.386 63.100 0.020 0.000 0.761 175 P CB 0.025 31.764 31.700 0.066 0.000 0.794 176 P HA -0.199 nan 4.420 nan 0.000 0.219 176 P C 1.048 178.342 177.300 -0.011 0.000 1.146 176 P CA 1.473 64.565 63.100 -0.013 0.000 0.808 176 P CB -0.034 31.660 31.700 -0.010 0.000 0.779 177 E N -0.059 120.142 120.200 0.001 0.000 2.418 177 E HA -0.045 4.305 4.350 -0.000 0.000 0.197 177 E C -0.001 176.597 176.600 -0.002 0.000 1.026 177 E CA 0.446 56.846 56.400 -0.000 0.000 0.862 177 E CB -1.456 28.249 29.700 0.008 0.000 0.799 177 E HN 0.084 nan 8.360 nan 0.000 0.518 178 T N 3.000 117.560 114.554 0.011 0.000 2.822 178 T HA 0.047 4.397 4.350 -0.000 0.000 0.288 178 T C 0.192 174.860 174.700 -0.054 0.000 0.991 178 T CA 0.182 62.294 62.100 0.021 0.000 1.176 178 T CB 0.221 69.122 68.868 0.056 0.000 0.951 178 T HN 0.124 nan 8.240 nan 0.000 0.526 179 R N 2.259 122.702 120.500 -0.095 0.000 2.389 179 R HA 0.361 4.701 4.340 -0.000 0.000 0.295 179 R C -0.447 175.613 176.300 -0.399 0.000 1.075 179 R CA -0.435 55.521 56.100 -0.240 0.000 1.005 179 R CB 0.590 30.731 30.300 -0.265 0.000 0.987 179 R HN 0.368 nan 8.270 nan 0.000 0.452 180 V N 4.703 124.366 119.914 -0.418 0.000 2.370 180 V HA 0.158 4.278 4.120 -0.000 0.000 0.283 180 V C -0.093 175.675 176.094 -0.543 0.000 1.023 180 V CA -0.655 61.413 62.300 -0.386 0.000 0.857 180 V CB 1.233 32.947 31.823 -0.182 0.000 0.985 180 V HN 0.732 nan 8.190 nan 0.000 0.443 181 H N 5.990 124.841 119.070 -0.366 0.000 2.691 181 H HA 0.364 4.920 4.556 -0.000 0.000 0.281 181 H C -2.514 172.756 175.328 -0.097 0.000 1.121 181 H CA -1.818 53.996 56.048 -0.390 0.000 1.254 181 H CB 1.571 30.631 29.762 -1.171 0.000 1.390 181 H HN 0.460 nan 8.280 nan 0.000 0.491 182 P HA 0.114 nan 4.420 nan 0.000 0.280 182 P C 1.152 178.744 177.300 0.487 0.000 1.272 182 P CA -0.425 62.891 63.100 0.359 0.000 0.819 182 P CB 1.303 33.258 31.700 0.425 0.000 1.122 183 G N -0.833 108.272 108.800 0.508 0.000 2.534 183 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.217 183 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.217 183 G C 0.432 175.186 174.900 -0.244 0.000 1.128 183 G CA 0.601 45.910 45.100 0.348 0.000 0.784 183 G HN 0.600 nan 8.290 nan 0.000 0.542 184 H N -1.380 117.780 119.070 0.149 0.000 2.996 184 H HA 0.475 5.031 4.556 -0.000 0.000 0.368 184 H C 0.636 175.830 175.328 -0.224 0.000 1.185 184 H CA -0.336 55.599 56.048 -0.188 0.000 1.160 184 H CB 1.536 31.003 29.762 -0.491 0.000 1.820 184 H HN 0.426 nan 8.280 nan 0.000 0.547 185 G N 1.969 110.740 108.800 -0.048 0.000 2.741 185 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.222 185 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.222 185 G C -2.763 172.164 174.900 0.045 0.000 1.364 185 G CA -0.823 44.257 45.100 -0.034 0.000 0.866 185 G HN 0.516 nan 8.290 nan 0.000 0.555 186 P HA 0.512 nan 4.420 nan 0.000 0.276 186 P C 0.799 178.156 177.300 0.095 0.000 1.252 186 P CA 0.546 63.690 63.100 0.073 0.000 0.802 186 P CB 0.448 32.177 31.700 0.049 0.000 1.035 187 G N -0.614 108.239 108.800 0.088 0.000 2.606 187 G HA2 0.468 4.428 3.960 -0.000 0.000 0.252 187 G HA3 0.468 4.428 3.960 -0.000 0.000 0.252 187 G C -0.362 174.536 174.900 -0.005 0.000 1.206 187 G CA 0.151 45.272 45.100 0.034 0.000 0.861 187 G HN 0.670 nan 8.290 nan 0.000 0.561 188 T N -2.184 112.331 114.554 -0.064 0.000 2.648 188 T HA 0.705 5.055 4.350 -0.000 0.000 0.304 188 T C -0.365 174.276 174.700 -0.098 0.000 1.312 188 T CA 0.220 62.291 62.100 -0.049 0.000 1.023 188 T CB 1.165 70.028 68.868 -0.007 0.000 1.612 188 T HN 1.156 nan 8.240 nan 0.000 0.487 189 T N -0.122 114.391 114.554 -0.069 0.000 2.901 189 T HA 0.588 4.938 4.350 -0.000 0.000 0.293 189 T C 1.336 176.000 174.700 -0.060 0.000 1.084 189 T CA -0.877 61.178 62.100 -0.076 0.000 1.008 189 T CB 1.056 69.891 68.868 -0.054 0.000 1.170 189 T HN 0.451 nan 8.240 nan 0.000 0.509 190 L N 0.841 122.028 121.223 -0.061 0.000 2.093 190 L HA 0.114 4.454 4.340 -0.000 0.000 0.208 190 L C 2.893 179.741 176.870 -0.036 0.000 1.085 190 L CA 1.700 56.507 54.840 -0.055 0.000 0.755 190 L CB -0.889 41.132 42.059 -0.063 0.000 0.904 190 L HN 1.011 nan 8.230 nan 0.000 0.435 191 G N 0.191 108.975 108.800 -0.028 0.000 2.402 191 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 191 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 191 G C 1.562 176.455 174.900 -0.011 0.000 1.162 191 G CA 0.633 45.723 45.100 -0.017 0.000 0.777 191 G HN 0.223 nan 8.290 nan 0.000 0.539 192 L N 0.674 121.890 121.223 -0.012 0.000 2.017 192 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 192 L C 2.509 179.381 176.870 0.004 0.000 1.073 192 L CA 2.014 56.852 54.840 -0.003 0.000 0.745 192 L CB -0.460 41.597 42.059 -0.004 0.000 0.894 192 L HN 0.102 nan 8.230 nan 0.000 0.432 193 E N 0.179 120.379 120.200 0.001 0.000 2.106 193 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 193 E C 2.260 178.869 176.600 0.014 0.000 0.984 193 E CA 1.207 57.615 56.400 0.013 0.000 0.806 193 E CB -0.622 29.079 29.700 0.001 0.000 0.750 193 E HN 0.630 nan 8.360 nan 0.000 0.458 194 A N 1.569 124.390 122.820 0.001 0.000 1.978 194 A HA -0.190 4.129 4.320 -0.000 0.000 0.220 194 A C 2.100 179.689 177.584 0.007 0.000 1.170 194 A CA 1.311 53.349 52.037 0.002 0.000 0.636 194 A CB -0.218 18.778 19.000 -0.007 0.000 0.810 194 A HN 0.005 nan 8.150 nan 0.000 0.448 195 R N -1.137 119.368 120.500 0.007 0.000 2.173 195 R HA 0.002 4.342 4.340 -0.000 0.000 0.208 195 R C 1.806 178.114 176.300 0.014 0.000 1.035 195 R CA 1.728 57.832 56.100 0.008 0.000 1.004 195 R CB -0.418 29.884 30.300 0.005 0.000 0.917 195 R HN 0.755 nan 8.270 nan 0.000 0.462 196 T N -3.504 111.064 114.554 0.022 0.000 2.966 196 T HA 0.130 4.480 4.350 -0.000 0.000 0.254 196 T C 0.722 175.450 174.700 0.048 0.000 0.961 196 T CA -0.418 61.700 62.100 0.029 0.000 0.915 196 T CB 0.065 68.951 68.868 0.031 0.000 1.186 196 T HN -0.130 nan 8.240 nan 0.000 0.505 197 N N 3.753 122.492 118.700 0.065 0.000 2.452 197 N HA 0.141 4.881 4.740 -0.000 0.000 0.266 197 N C -1.521 174.054 175.510 0.109 0.000 1.209 197 N CA -1.309 51.810 53.050 0.116 0.000 0.929 197 N CB 1.709 40.275 38.487 0.131 0.000 1.063 197 N HN 0.150 nan 8.380 nan 0.000 0.472 198 P HA -0.076 nan 4.420 nan 0.000 0.225 198 P C 0.642 177.868 177.300 -0.123 0.000 1.148 198 P CA 1.053 64.117 63.100 -0.060 0.000 0.779 198 P CB 0.001 31.604 31.700 -0.162 0.000 0.780 199 F N -1.518 118.487 119.950 0.092 0.000 2.765 199 F HA 0.130 4.657 4.527 -0.000 0.000 0.302 199 F C 1.270 177.160 175.800 0.150 0.000 1.111 199 F CA -0.036 58.061 58.000 0.160 0.000 1.359 199 F CB -0.067 39.064 39.000 0.219 0.000 1.097 199 F HN -0.178 nan 8.300 nan 0.000 0.577 200 L N 0.000 121.352 121.223 0.216 0.000 2.949 200 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 200 L CA 0.000 54.920 54.840 0.133 0.000 0.813 200 L CB 0.000 42.117 42.059 0.096 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502