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 1np3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVFYDKDCD LSIIQGKKVA IIGYGSQGHA HACNLKDSGV DVTVGLRSGS DATA SEQUENCE ATVAKAEAHG LKVADVKTAV AAADVVMILT PDEFQGRLYK EEIEPNLKKG DATA SEQUENCE ATLAFAHGFS IHYNQVVPRA DLDVIMIAPK APGHTVRSEF VKGGGIPDLI DATA SEQUENCE AIYQDASGNA KNVALSYACG VGGGRTGIIE TTFKDETETD LFGEQAVLCG DATA SEQUENCE GCVELVKAGF ETLVEAGYAP EMAYFECLHE LKLIVDLMYE GGIANMNYSI DATA SEQUENCE SNNAEYGEYV TGPEVINAES RAAMRNALKR IQDGEYAKMF ITEGAANYPS DATA SEQUENCE MTAYRRNNAA HPIEQIGEKL RAMMPWI 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 R N 2.031 122.539 120.500 0.014 0.000 2.360 2 R HA 0.776 5.120 4.340 0.008 0.000 0.318 2 R C -2.104 174.189 176.300 -0.012 0.000 0.950 2 R CA -0.487 55.597 56.100 -0.025 0.000 0.837 2 R CB 1.678 31.987 30.300 0.015 0.000 1.165 2 R HN 0.666 nan 8.270 nan 0.000 0.458 3 V N 5.157 125.002 119.914 -0.115 0.000 2.667 3 V HA 0.578 4.703 4.120 0.008 0.000 0.308 3 V C -0.725 175.184 176.094 -0.309 0.000 1.048 3 V CA -0.648 61.581 62.300 -0.120 0.000 0.928 3 V CB 1.662 33.387 31.823 -0.165 0.000 1.004 3 V HN 0.561 nan 8.190 nan 0.000 0.444 4 F N 2.319 122.105 119.950 -0.273 0.000 2.532 4 F HA 0.767 5.299 4.527 0.009 0.000 0.321 4 F C -0.382 175.196 175.800 -0.370 0.000 1.089 4 F CA -0.711 57.193 58.000 -0.161 0.000 0.926 4 F CB 1.610 40.572 39.000 -0.062 0.000 1.168 4 F HN 0.335 nan 8.300 nan 0.000 0.459 5 Y N -0.037 120.363 120.300 0.166 0.000 2.686 5 Y HA 0.278 4.833 4.550 0.007 0.000 0.330 5 Y C 1.148 177.111 175.900 0.105 0.000 1.082 5 Y CA -1.105 57.058 58.100 0.106 0.000 1.158 5 Y CB 0.613 39.104 38.460 0.052 0.000 1.333 5 Y HN 0.481 nan 8.280 nan 0.000 0.519 6 D N 0.038 120.589 120.400 0.251 0.000 2.239 6 D HA -0.172 4.473 4.640 0.008 0.000 0.202 6 D C 1.355 177.739 176.300 0.140 0.000 0.993 6 D CA 1.566 55.661 54.000 0.158 0.000 0.874 6 D CB 0.079 40.953 40.800 0.124 0.000 0.922 6 D HN 0.554 nan 8.370 nan 0.000 0.464 7 K N 0.374 120.866 120.400 0.154 0.000 2.097 7 K HA -0.091 4.234 4.320 0.008 0.000 0.205 7 K C 1.279 177.954 176.600 0.124 0.000 1.050 7 K CA 0.842 57.194 56.287 0.109 0.000 0.938 7 K CB 0.137 32.681 32.500 0.074 0.000 0.718 7 K HN 0.147 nan 8.250 nan 0.000 0.442 8 D N -0.079 120.431 120.400 0.183 0.000 2.349 8 D HA 0.002 4.647 4.640 0.008 0.000 0.215 8 D C 0.406 176.823 176.300 0.195 0.000 1.016 8 D CA 0.339 54.469 54.000 0.216 0.000 0.870 8 D CB 0.091 41.101 40.800 0.350 0.000 0.917 8 D HN 0.120 nan 8.370 nan 0.000 0.524 9 C N 0.594 119.984 119.300 0.151 0.000 2.351 9 C HA 0.387 4.851 4.460 0.008 0.000 0.359 9 C C 0.546 175.580 174.990 0.073 0.000 1.193 9 C CA -0.789 58.289 59.018 0.100 0.000 2.270 9 C CB 1.390 29.183 27.740 0.089 0.000 2.369 9 C HN 0.144 nan 8.230 nan 0.000 0.553 10 D N 0.798 121.230 120.400 0.053 0.000 2.441 10 D HA 0.244 4.888 4.640 0.008 0.000 0.287 10 D C 0.738 177.058 176.300 0.033 0.000 1.198 10 D CA -0.461 53.564 54.000 0.043 0.000 0.894 10 D CB 0.290 41.113 40.800 0.038 0.000 1.070 10 D HN 0.356 nan 8.370 nan 0.000 0.499 11 L N 2.272 123.514 121.223 0.033 0.000 2.211 11 L HA -0.210 4.135 4.340 0.008 0.000 0.216 11 L C 1.973 178.853 176.870 0.017 0.000 1.092 11 L CA 2.496 57.349 54.840 0.022 0.000 0.767 11 L CB -0.825 41.252 42.059 0.029 0.000 0.894 11 L HN 0.453 nan 8.230 nan 0.000 0.437 12 S N -1.263 114.450 115.700 0.021 0.000 2.419 12 S HA -0.200 4.275 4.470 0.008 0.000 0.233 12 S C 2.033 176.644 174.600 0.018 0.000 1.016 12 S CA 1.469 59.681 58.200 0.019 0.000 0.974 12 S CB -0.946 62.266 63.200 0.020 0.000 0.786 12 S HN 0.573 nan 8.310 nan 0.000 0.492 13 I N 0.631 121.213 120.570 0.021 0.000 2.179 13 I HA -0.118 4.057 4.170 0.008 0.000 0.242 13 I C 2.457 178.588 176.117 0.024 0.000 1.088 13 I CA 1.354 62.668 61.300 0.022 0.000 1.357 13 I CB -0.318 37.697 38.000 0.025 0.000 1.051 13 I HN 0.307 nan 8.210 nan 0.000 0.409 14 I N 0.526 121.109 120.570 0.021 0.000 2.617 14 I HA -0.215 3.960 4.170 0.008 0.000 0.256 14 I C 2.363 178.483 176.117 0.005 0.000 1.167 14 I CA 1.473 62.785 61.300 0.020 0.000 1.469 14 I CB -0.373 37.627 38.000 0.000 0.000 1.098 14 I HN 0.199 nan 8.210 nan 0.000 0.436 15 Q N -0.001 119.800 119.800 0.002 0.000 2.224 15 Q HA -0.040 4.305 4.340 0.008 0.000 0.203 15 Q C 1.565 177.570 176.000 0.009 0.000 0.970 15 Q CA 1.157 56.961 55.803 0.002 0.000 0.865 15 Q CB -0.331 28.411 28.738 0.007 0.000 0.922 15 Q HN 0.617 nan 8.270 nan 0.000 0.445 16 G N 0.346 109.154 108.800 0.013 0.000 3.518 16 G HA2 0.077 4.042 3.960 0.008 0.000 0.273 16 G HA3 0.077 4.042 3.960 0.008 0.000 0.273 16 G C -0.070 174.841 174.900 0.018 0.000 1.199 16 G CA -0.185 44.924 45.100 0.015 0.000 0.899 16 G HN -0.119 nan 8.290 nan 0.000 0.533 17 K N 0.589 121.001 120.400 0.020 0.000 2.468 17 K HA 0.277 4.602 4.320 0.008 0.000 0.252 17 K C -0.950 175.666 176.600 0.026 0.000 0.932 17 K CA -0.833 55.470 56.287 0.026 0.000 0.794 17 K CB 2.777 35.300 32.500 0.038 0.000 1.241 17 K HN 0.138 nan 8.250 nan 0.000 0.428 18 K N 2.479 122.895 120.400 0.026 0.000 2.285 18 K HA 0.229 4.553 4.320 0.008 0.000 0.286 18 K C -0.559 176.063 176.600 0.037 0.000 1.072 18 K CA -0.401 55.902 56.287 0.026 0.000 0.913 18 K CB 0.648 33.161 32.500 0.022 0.000 1.067 18 K HN 0.237 nan 8.250 nan 0.000 0.479 19 V N 3.232 123.171 119.914 0.042 0.000 2.539 19 V HA 0.552 4.677 4.120 0.008 0.000 0.292 19 V C -0.144 175.986 176.094 0.060 0.000 1.045 19 V CA -0.735 61.604 62.300 0.066 0.000 0.945 19 V CB 1.301 33.172 31.823 0.080 0.000 0.993 19 V HN 0.915 nan 8.190 nan 0.000 0.464 20 A N 5.848 128.708 122.820 0.067 0.000 2.332 20 A HA 0.791 5.116 4.320 0.008 0.000 0.300 20 A C -0.746 176.883 177.584 0.076 0.000 1.153 20 A CA -0.431 51.640 52.037 0.058 0.000 0.764 20 A CB 0.610 19.633 19.000 0.040 0.000 1.174 20 A HN 0.762 nan 8.150 nan 0.000 0.467 21 I N 4.339 124.963 120.570 0.091 0.000 2.347 21 I HA 0.229 4.404 4.170 0.008 0.000 0.283 21 I C -0.494 175.685 176.117 0.104 0.000 1.058 21 I CA -0.224 61.145 61.300 0.116 0.000 1.202 21 I CB 0.824 38.918 38.000 0.157 0.000 1.386 21 I HN 0.537 nan 8.210 nan 0.000 0.475 22 I N 6.255 126.875 120.570 0.084 0.000 2.436 22 I HA 0.375 4.549 4.170 0.008 0.000 0.289 22 I C 0.878 177.059 176.117 0.107 0.000 1.083 22 I CA 0.177 61.528 61.300 0.085 0.000 1.372 22 I CB 0.221 38.264 38.000 0.072 0.000 1.408 22 I HN 0.794 nan 8.210 nan 0.000 0.516 23 G N 5.018 113.893 108.800 0.125 0.000 3.225 23 G HA2 -0.190 3.775 3.960 0.008 0.000 0.686 23 G HA3 -0.190 3.775 3.960 0.008 0.000 0.686 23 G C -1.492 173.525 174.900 0.196 0.000 1.105 23 G CA -0.923 44.262 45.100 0.142 0.000 0.831 23 G HN 0.505 nan 8.290 nan 0.000 0.578 24 Y N 2.267 122.588 120.300 0.034 0.000 2.328 24 Y HA 0.711 5.266 4.550 0.008 0.000 0.336 24 Y C 0.732 176.641 175.900 0.015 0.000 0.960 24 Y CA 0.572 58.688 58.100 0.026 0.000 1.134 24 Y CB 1.506 39.983 38.460 0.029 0.000 1.166 24 Y HN 1.250 nan 8.280 nan 0.000 0.464 25 G N 1.386 109.982 108.800 -0.339 0.000 2.753 25 G HA2 0.170 4.135 3.960 0.008 0.000 0.303 25 G HA3 0.170 4.135 3.960 0.008 0.000 0.303 25 G C 0.019 174.723 174.900 -0.326 0.000 1.242 25 G CA -0.024 44.915 45.100 -0.268 0.000 0.810 25 G HN 0.474 nan 8.290 nan 0.000 0.515 26 S N -1.012 114.576 115.700 -0.186 0.000 2.359 26 S HA -0.134 4.341 4.470 0.008 0.000 0.224 26 S C 2.197 176.726 174.600 -0.119 0.000 1.035 26 S CA 2.328 60.457 58.200 -0.118 0.000 1.018 26 S CB -0.273 62.902 63.200 -0.042 0.000 0.876 26 S HN 0.436 nan 8.310 nan 0.000 0.448 27 Q N 0.192 119.894 119.800 -0.163 0.000 2.083 27 Q HA 0.050 4.394 4.340 0.008 0.000 0.198 27 Q C 2.420 178.209 176.000 -0.351 0.000 0.969 27 Q CA 1.368 57.010 55.803 -0.269 0.000 0.838 27 Q CB -1.247 27.322 28.738 -0.283 0.000 0.900 27 Q HN 0.640 nan 8.270 nan 0.000 0.436 28 G N 0.101 108.749 108.800 -0.252 0.000 2.476 28 G HA2 -0.344 3.620 3.960 0.008 0.000 0.218 28 G HA3 -0.344 3.620 3.960 0.008 0.000 0.218 28 G C 1.341 176.175 174.900 -0.111 0.000 1.164 28 G CA 1.496 46.508 45.100 -0.146 0.000 0.768 28 G HN 0.456 nan 8.290 nan 0.000 0.560 29 H N 1.200 119.997 119.070 -0.455 0.000 2.321 29 H HA 0.104 4.665 4.556 0.008 0.000 0.300 29 H C 2.689 177.959 175.328 -0.097 0.000 1.087 29 H CA 2.080 57.922 56.048 -0.342 0.000 1.319 29 H CB -0.422 29.014 29.762 -0.542 0.000 1.379 29 H HN 0.288 nan 8.280 nan 0.000 0.501 30 A N 0.227 122.950 122.820 -0.162 0.000 1.865 30 A HA -0.239 4.085 4.320 0.008 0.000 0.217 30 A C 2.199 179.751 177.584 -0.054 0.000 1.191 30 A CA 1.923 53.884 52.037 -0.127 0.000 0.623 30 A CB -1.123 17.870 19.000 -0.012 0.000 0.826 30 A HN 0.780 nan 8.150 nan 0.000 0.444 31 H N -1.004 117.991 119.070 -0.125 0.000 2.389 31 H HA -0.003 4.557 4.556 0.007 0.000 0.299 31 H C 2.529 177.774 175.328 -0.138 0.000 1.081 31 H CA 0.548 56.529 56.048 -0.112 0.000 1.345 31 H CB 0.034 29.823 29.762 0.046 0.000 1.393 31 H HN 0.587 nan 8.280 nan 0.000 0.520 32 A N 0.584 123.433 122.820 0.049 0.000 1.841 32 A HA -0.159 4.166 4.320 0.008 0.000 0.214 32 A C 2.594 180.142 177.584 -0.060 0.000 1.195 32 A CA 1.436 53.490 52.037 0.029 0.000 0.611 32 A CB -0.973 18.112 19.000 0.141 0.000 0.835 32 A HN 0.472 nan 8.150 nan 0.000 0.443 33 C N -0.731 118.479 119.300 -0.151 0.000 2.476 33 C HA -0.041 4.424 4.460 0.008 0.000 0.278 33 C C 2.653 177.557 174.990 -0.143 0.000 1.274 33 C CA 0.996 59.929 59.018 -0.140 0.000 1.713 33 C CB -1.691 25.897 27.740 -0.253 0.000 2.039 33 C HN 0.674 nan 8.230 nan 0.000 0.484 34 N N 1.249 119.775 118.700 -0.290 0.000 2.060 34 N HA -0.120 4.624 4.740 0.008 0.000 0.195 34 N C 1.542 176.745 175.510 -0.512 0.000 1.028 34 N CA 1.397 54.050 53.050 -0.661 0.000 0.861 34 N CB -0.548 37.395 38.487 -0.906 0.000 1.029 34 N HN 0.479 nan 8.380 nan 0.000 0.428 35 L N 0.595 121.598 121.223 -0.367 0.000 2.056 35 L HA -0.131 4.214 4.340 0.008 0.000 0.207 35 L C 2.392 179.189 176.870 -0.122 0.000 1.078 35 L CA 1.057 55.731 54.840 -0.278 0.000 0.749 35 L CB -0.487 41.394 42.059 -0.297 0.000 0.901 35 L HN 0.244 nan 8.230 nan 0.000 0.433 36 K N 0.628 120.981 120.400 -0.078 0.000 2.020 36 K HA -0.251 4.074 4.320 0.008 0.000 0.212 36 K C 1.442 178.059 176.600 0.028 0.000 1.050 36 K CA 2.310 58.590 56.287 -0.012 0.000 0.929 36 K CB -0.114 32.391 32.500 0.008 0.000 0.714 36 K HN 0.228 nan 8.250 nan 0.000 0.443 37 D N -0.049 120.395 120.400 0.074 0.000 2.378 37 D HA -0.069 4.576 4.640 0.008 0.000 0.222 37 D C 1.368 177.770 176.300 0.169 0.000 0.980 37 D CA 0.620 54.710 54.000 0.149 0.000 0.907 37 D CB 0.135 41.098 40.800 0.271 0.000 0.899 37 D HN 0.124 nan 8.370 nan 0.000 0.527 38 S N -0.644 115.130 115.700 0.123 0.000 2.577 38 S HA 0.305 4.779 4.470 0.008 0.000 0.219 38 S C 1.172 175.798 174.600 0.043 0.000 0.962 38 S CA 0.492 58.760 58.200 0.112 0.000 0.921 38 S CB -0.345 62.883 63.200 0.046 0.000 0.789 38 S HN 0.331 nan 8.310 nan 0.000 0.497 39 G N 0.810 109.630 108.800 0.033 0.000 2.248 39 G HA2 -0.183 3.781 3.960 0.008 0.000 0.263 39 G HA3 -0.183 3.781 3.960 0.008 0.000 0.263 39 G C -0.303 174.599 174.900 0.003 0.000 1.082 39 G CA 0.169 45.280 45.100 0.019 0.000 0.863 39 G HN 0.617 nan 8.290 nan 0.000 0.495 40 V N 0.216 120.123 119.914 -0.011 0.000 2.540 40 V HA 0.418 4.543 4.120 0.008 0.000 0.302 40 V C 0.144 176.233 176.094 -0.009 0.000 1.035 40 V CA -1.183 61.105 62.300 -0.020 0.000 0.873 40 V CB 2.009 33.798 31.823 -0.056 0.000 0.992 40 V HN 0.385 nan 8.190 nan 0.000 0.428 41 D N 3.811 124.212 120.400 0.001 0.000 2.357 41 D HA 0.134 4.778 4.640 0.008 0.000 0.265 41 D C -0.336 175.970 176.300 0.011 0.000 1.334 41 D CA 0.472 54.477 54.000 0.008 0.000 0.984 41 D CB 0.844 41.651 40.800 0.012 0.000 1.077 41 D HN 0.255 nan 8.370 nan 0.000 0.514 42 V N 3.215 123.136 119.914 0.010 0.000 2.713 42 V HA 0.503 4.627 4.120 0.008 0.000 0.307 42 V C 0.484 176.591 176.094 0.022 0.000 1.052 42 V CA -0.524 61.786 62.300 0.018 0.000 0.967 42 V CB 2.190 34.021 31.823 0.013 0.000 1.019 42 V HN 0.499 nan 8.190 nan 0.000 0.459 43 T N 2.267 116.839 114.554 0.030 0.000 3.186 43 T HA 0.270 4.624 4.350 0.008 0.000 0.320 43 T C -0.650 174.069 174.700 0.031 0.000 0.955 43 T CA -0.354 61.760 62.100 0.023 0.000 1.030 43 T CB 1.316 70.196 68.868 0.019 0.000 1.013 43 T HN 0.319 nan 8.240 nan 0.000 0.454 44 V N 3.389 123.315 119.914 0.020 0.000 2.415 44 V HA 0.498 4.622 4.120 0.008 0.000 0.267 44 V C 1.131 177.234 176.094 0.014 0.000 1.042 44 V CA -0.255 62.062 62.300 0.028 0.000 1.000 44 V CB 0.666 32.479 31.823 -0.017 0.000 1.015 44 V HN 0.962 nan 8.190 nan 0.000 0.478 45 G N 5.417 114.239 108.800 0.037 0.000 2.356 45 G HA2 0.670 4.634 3.960 0.008 0.000 0.298 45 G HA3 0.670 4.634 3.960 0.008 0.000 0.298 45 G C -0.707 174.217 174.900 0.041 0.000 1.145 45 G CA -0.339 44.779 45.100 0.030 0.000 0.850 45 G HN 0.567 nan 8.290 nan 0.000 0.487 46 L N 0.543 121.783 121.223 0.029 0.000 2.205 46 L HA 0.624 4.968 4.340 0.008 0.000 0.242 46 L C 0.506 177.392 176.870 0.027 0.000 1.115 46 L CA -1.321 53.542 54.840 0.038 0.000 0.987 46 L CB 1.455 43.533 42.059 0.031 0.000 1.568 46 L HN 0.399 nan 8.230 nan 0.000 0.450 47 R N -0.520 119.996 120.500 0.027 0.000 2.549 47 R HA 0.374 4.719 4.340 0.008 0.000 0.259 47 R C -0.459 175.846 176.300 0.009 0.000 1.095 47 R CA -0.719 55.391 56.100 0.015 0.000 1.148 47 R CB 0.955 31.262 30.300 0.013 0.000 1.181 47 R HN 0.462 nan 8.270 nan 0.000 0.571 48 S N 0.916 116.618 115.700 0.003 0.000 2.670 48 S HA 0.083 4.558 4.470 0.008 0.000 0.308 48 S C 0.802 175.403 174.600 0.002 0.000 1.232 48 S CA 0.774 58.974 58.200 0.001 0.000 1.126 48 S CB 0.141 63.340 63.200 -0.002 0.000 0.897 48 S HN 0.898 nan 8.310 nan 0.000 0.508 49 G N 3.691 112.492 108.800 0.002 0.000 2.323 49 G HA2 -0.272 3.693 3.960 0.008 0.000 0.292 49 G HA3 -0.272 3.693 3.960 0.008 0.000 0.292 49 G C 0.145 175.049 174.900 0.006 0.000 1.040 49 G CA 0.102 45.203 45.100 0.002 0.000 0.942 49 G HN 0.709 nan 8.290 nan 0.000 0.506 50 S N -0.191 115.515 115.700 0.009 0.000 2.552 50 S HA 0.396 4.870 4.470 0.008 0.000 0.289 50 S C 1.469 176.080 174.600 0.019 0.000 1.304 50 S CA 0.321 58.532 58.200 0.018 0.000 1.063 50 S CB 1.384 64.600 63.200 0.026 0.000 0.848 50 S HN 1.494 nan 8.310 nan 0.000 0.499 51 A N 3.038 125.873 122.820 0.025 0.000 2.324 51 A HA 0.198 4.523 4.320 0.008 0.000 0.240 51 A C 1.249 178.855 177.584 0.037 0.000 1.347 51 A CA 0.165 52.217 52.037 0.025 0.000 1.036 51 A CB -0.643 18.372 19.000 0.024 0.000 0.917 51 A HN 0.771 nan 8.150 nan 0.000 0.519 52 T N -2.323 112.254 114.554 0.039 0.000 2.980 52 T HA 0.029 4.384 4.350 0.008 0.000 0.252 52 T C 1.660 176.365 174.700 0.008 0.000 0.962 52 T CA 0.640 62.775 62.100 0.059 0.000 0.932 52 T CB 0.046 68.980 68.868 0.110 0.000 1.188 52 T HN 0.095 nan 8.240 nan 0.000 0.500 53 V N 2.615 122.519 119.914 -0.016 0.000 2.363 53 V HA -0.292 3.833 4.120 0.008 0.000 0.254 53 V C 2.911 178.978 176.094 -0.045 0.000 1.074 53 V CA 2.243 64.513 62.300 -0.051 0.000 1.069 53 V CB -1.249 30.557 31.823 -0.028 0.000 0.659 53 V HN 0.596 nan 8.190 nan 0.000 0.455 54 A N -0.017 122.797 122.820 -0.010 0.000 1.851 54 A HA -0.291 4.034 4.320 0.008 0.000 0.216 54 A C 2.293 179.891 177.584 0.024 0.000 1.195 54 A CA 2.341 54.381 52.037 0.006 0.000 0.622 54 A CB -0.539 18.471 19.000 0.017 0.000 0.831 54 A HN 0.570 nan 8.150 nan 0.000 0.444 55 K N -0.349 120.084 120.400 0.056 0.000 2.063 55 K HA -0.075 4.249 4.320 0.008 0.000 0.208 55 K C 2.344 179.030 176.600 0.143 0.000 1.048 55 K CA 1.139 57.515 56.287 0.149 0.000 0.928 55 K CB -0.386 32.238 32.500 0.207 0.000 0.713 55 K HN 0.463 nan 8.250 nan 0.000 0.442 56 A N 1.979 124.696 122.820 -0.172 0.000 1.851 56 A HA -0.230 4.095 4.320 0.008 0.000 0.216 56 A C 1.939 179.439 177.584 -0.140 0.000 1.195 56 A CA 1.685 53.398 52.037 -0.540 0.000 0.622 56 A CB -0.540 18.016 19.000 -0.741 0.000 0.831 56 A HN 0.308 nan 8.150 nan 0.000 0.444 57 E N -0.288 119.863 120.200 -0.081 0.000 2.268 57 E HA -0.031 4.323 4.350 0.008 0.000 0.195 57 E C 2.128 178.747 176.600 0.031 0.000 0.995 57 E CA 0.599 56.988 56.400 -0.018 0.000 0.836 57 E CB -0.267 29.419 29.700 -0.023 0.000 0.763 57 E HN 0.627 nan 8.360 nan 0.000 0.491 58 A N 0.928 123.784 122.820 0.059 0.000 1.978 58 A HA -0.185 4.139 4.320 0.008 0.000 0.220 58 A C 1.170 178.734 177.584 -0.033 0.000 1.170 58 A CA 1.405 53.452 52.037 0.018 0.000 0.636 58 A CB -0.536 18.474 19.000 0.018 0.000 0.810 58 A HN 0.237 nan 8.150 nan 0.000 0.448 59 H N -1.070 118.037 119.070 0.062 0.000 2.567 59 H HA 0.408 4.968 4.556 0.006 0.000 0.294 59 H C 1.244 176.619 175.328 0.078 0.000 1.050 59 H CA 0.105 56.219 56.048 0.111 0.000 1.168 59 H CB -0.345 29.559 29.762 0.237 0.000 1.422 59 H HN 0.557 nan 8.280 nan 0.000 0.562 60 G N 1.042 109.911 108.800 0.115 0.000 2.298 60 G HA2 -0.260 3.705 3.960 0.008 0.000 0.287 60 G HA3 -0.260 3.705 3.960 0.008 0.000 0.287 60 G C -0.379 174.563 174.900 0.069 0.000 1.075 60 G CA -0.055 45.089 45.100 0.073 0.000 0.960 60 G HN 0.353 nan 8.290 nan 0.000 0.502 61 L N -0.589 120.665 121.223 0.052 0.000 2.362 61 L HA 0.465 4.810 4.340 0.008 0.000 0.275 61 L C 0.578 177.441 176.870 -0.012 0.000 0.998 61 L CA -1.066 53.786 54.840 0.021 0.000 0.820 61 L CB 1.810 43.871 42.059 0.004 0.000 1.270 61 L HN 0.039 nan 8.230 nan 0.000 0.415 62 K N 2.750 123.146 120.400 -0.005 0.000 2.363 62 K HA 0.298 4.622 4.320 0.008 0.000 0.289 62 K C -0.568 176.018 176.600 -0.023 0.000 1.063 62 K CA -0.256 56.025 56.287 -0.010 0.000 0.967 62 K CB 0.857 33.358 32.500 0.001 0.000 0.987 62 K HN 0.259 nan 8.250 nan 0.000 0.473 63 V N 2.000 121.893 119.914 -0.035 0.000 2.837 63 V HA 0.750 4.874 4.120 0.008 0.000 0.310 63 V C 0.186 176.268 176.094 -0.020 0.000 1.059 63 V CA -0.464 61.811 62.300 -0.042 0.000 1.004 63 V CB 1.465 33.249 31.823 -0.065 0.000 1.045 63 V HN 0.982 nan 8.190 nan 0.000 0.465 64 A N 1.782 124.595 122.820 -0.013 0.000 2.438 64 A HA 0.524 4.849 4.320 0.008 0.000 0.301 64 A C -1.488 176.097 177.584 0.002 0.000 1.101 64 A CA -0.729 51.305 52.037 -0.004 0.000 0.621 64 A CB 0.745 19.745 19.000 -0.000 0.000 1.350 64 A HN 0.653 nan 8.150 nan 0.000 0.496 65 D N 0.056 120.458 120.400 0.003 0.000 2.344 65 D HA 0.244 4.888 4.640 0.008 0.000 0.244 65 D C 1.497 177.803 176.300 0.010 0.000 1.134 65 D CA 0.260 54.264 54.000 0.006 0.000 0.930 65 D CB 1.888 42.689 40.800 0.002 0.000 1.175 65 D HN 0.419 nan 8.370 nan 0.000 0.437 66 V N 2.693 122.615 119.914 0.014 0.000 2.343 66 V HA -0.268 3.857 4.120 0.008 0.000 0.247 66 V C 2.157 178.256 176.094 0.009 0.000 1.051 66 V CA 1.729 64.040 62.300 0.019 0.000 1.036 66 V CB -0.275 31.563 31.823 0.026 0.000 0.654 66 V HN 0.490 nan 8.190 nan 0.000 0.451 67 K N -0.403 119.998 120.400 0.001 0.000 2.026 67 K HA -0.131 4.193 4.320 0.008 0.000 0.208 67 K C 2.057 178.656 176.600 -0.003 0.000 1.048 67 K CA 2.059 58.342 56.287 -0.006 0.000 0.929 67 K CB -1.657 30.837 32.500 -0.010 0.000 0.713 67 K HN 0.517 nan 8.250 nan 0.000 0.439 68 T N 2.104 116.659 114.554 0.000 0.000 2.674 68 T HA -0.093 4.261 4.350 0.008 0.000 0.265 68 T C 2.224 176.927 174.700 0.005 0.000 1.039 68 T CA 1.944 64.044 62.100 0.001 0.000 1.150 68 T CB -0.450 68.418 68.868 0.001 0.000 0.864 68 T HN 0.443 nan 8.240 nan 0.000 0.427 69 A N 0.943 123.768 122.820 0.008 0.000 1.908 69 A HA -0.066 4.259 4.320 0.008 0.000 0.218 69 A C 2.604 180.196 177.584 0.014 0.000 1.181 69 A CA 1.498 53.543 52.037 0.013 0.000 0.627 69 A CB -1.061 17.950 19.000 0.019 0.000 0.818 69 A HN 0.359 nan 8.150 nan 0.000 0.445 70 V N -0.204 119.717 119.914 0.011 0.000 2.427 70 V HA -0.214 3.910 4.120 0.008 0.000 0.248 70 V C 3.034 179.132 176.094 0.005 0.000 1.051 70 V CA 1.729 64.035 62.300 0.009 0.000 1.048 70 V CB -1.278 30.547 31.823 0.003 0.000 0.666 70 V HN 0.628 nan 8.190 nan 0.000 0.456 71 A N 0.234 123.055 122.820 0.002 0.000 1.873 71 A HA -0.048 4.276 4.320 0.008 0.000 0.218 71 A C 1.806 179.393 177.584 0.005 0.000 1.193 71 A CA 1.888 53.925 52.037 0.000 0.000 0.629 71 A CB -0.587 18.412 19.000 -0.002 0.000 0.826 71 A HN 0.704 nan 8.150 nan 0.000 0.447 72 A N -0.802 122.023 122.820 0.007 0.000 3.175 72 A HA 0.667 4.992 4.320 0.008 0.000 0.289 72 A C 0.101 177.693 177.584 0.013 0.000 1.429 72 A CA 0.450 52.493 52.037 0.009 0.000 1.155 72 A CB -1.029 17.976 19.000 0.008 0.000 1.169 72 A HN 1.527 nan 8.150 nan 0.000 0.574 73 A N 0.125 122.954 122.820 0.015 0.000 2.589 73 A HA 0.622 4.946 4.320 0.008 0.000 0.296 73 A C -0.393 177.204 177.584 0.022 0.000 1.062 73 A CA -0.503 51.546 52.037 0.021 0.000 0.686 73 A CB 0.858 19.872 19.000 0.023 0.000 1.282 73 A HN 0.207 nan 8.150 nan 0.000 0.404 74 D N -0.016 120.400 120.400 0.026 0.000 2.259 74 D HA 0.189 4.834 4.640 0.008 0.000 0.216 74 D C 0.334 176.652 176.300 0.029 0.000 0.961 74 D CA 1.364 55.380 54.000 0.027 0.000 0.878 74 D CB 0.327 41.144 40.800 0.028 0.000 1.009 74 D HN 0.267 nan 8.370 nan 0.000 0.490 75 V N 1.601 121.537 119.914 0.037 0.000 2.409 75 V HA 0.332 4.456 4.120 0.008 0.000 0.291 75 V C -0.298 175.813 176.094 0.028 0.000 1.020 75 V CA -0.773 61.548 62.300 0.035 0.000 0.848 75 V CB 2.346 34.211 31.823 0.069 0.000 0.990 75 V HN -0.228 nan 8.190 nan 0.000 0.430 76 V N 6.320 126.230 119.914 -0.005 0.000 2.313 76 V HA 0.398 4.522 4.120 0.008 0.000 0.278 76 V C 0.014 176.055 176.094 -0.088 0.000 1.017 76 V CA -0.389 61.899 62.300 -0.020 0.000 0.823 76 V CB 1.357 33.171 31.823 -0.014 0.000 1.010 76 V HN 0.891 nan 8.190 nan 0.000 0.443 77 M N 7.478 127.053 119.600 -0.042 0.000 2.069 77 M HA 0.503 4.987 4.480 0.008 0.000 0.349 77 M C -0.707 175.560 176.300 -0.056 0.000 1.194 77 M CA 0.100 55.356 55.300 -0.073 0.000 1.081 77 M CB 0.288 32.928 32.600 0.066 0.000 1.500 77 M HN 0.477 nan 8.290 nan 0.000 0.438 78 I N 6.718 127.178 120.570 -0.184 0.000 2.352 78 I HA 0.121 4.296 4.170 0.008 0.000 0.290 78 I C 0.114 176.272 176.117 0.068 0.000 1.036 78 I CA 0.015 61.277 61.300 -0.064 0.000 1.336 78 I CB 0.575 38.494 38.000 -0.134 0.000 1.407 78 I HN 0.778 nan 8.210 nan 0.000 0.497 79 L N 5.665 126.948 121.223 0.101 0.000 3.229 79 L HA 0.138 4.483 4.340 0.008 0.000 0.286 79 L C 0.869 177.811 176.870 0.121 0.000 1.239 79 L CA -0.147 54.755 54.840 0.103 0.000 1.035 79 L CB 0.277 42.359 42.059 0.040 0.000 1.408 79 L HN 0.662 nan 8.230 nan 0.000 0.593 80 T N -2.733 111.920 114.554 0.165 0.000 2.788 80 T HA 0.339 4.693 4.350 0.008 0.000 0.287 80 T C -2.432 172.387 174.700 0.197 0.000 1.007 80 T CA -1.513 60.703 62.100 0.193 0.000 1.005 80 T CB 0.468 69.480 68.868 0.240 0.000 1.012 80 T HN -0.187 nan 8.240 nan 0.000 0.530 81 P HA 0.092 nan 4.420 nan 0.000 0.264 81 P C 0.442 177.802 177.300 0.101 0.000 1.183 81 P CA -0.026 63.112 63.100 0.062 0.000 0.763 81 P CB 0.297 31.923 31.700 -0.124 0.000 0.807 82 D N 2.782 123.250 120.400 0.114 0.000 2.133 82 D HA -0.225 4.420 4.640 0.008 0.000 0.192 82 D C 1.573 178.010 176.300 0.229 0.000 1.001 82 D CA 1.485 55.610 54.000 0.209 0.000 0.844 82 D CB -0.266 40.587 40.800 0.088 0.000 0.944 82 D HN 0.598 nan 8.370 nan 0.000 0.447 83 E N 0.193 120.431 120.200 0.064 0.000 2.478 83 E HA -0.132 4.222 4.350 0.008 0.000 0.198 83 E C 1.519 178.213 176.600 0.158 0.000 1.046 83 E CA 0.491 56.858 56.400 -0.055 0.000 0.870 83 E CB -0.596 28.808 29.700 -0.494 0.000 0.818 83 E HN 0.448 nan 8.360 nan 0.000 0.527 84 F N 0.757 120.797 119.950 0.150 0.000 2.720 84 F HA 0.182 4.713 4.527 0.007 0.000 0.301 84 F C 2.275 178.173 175.800 0.163 0.000 1.103 84 F CA -0.473 57.607 58.000 0.134 0.000 1.291 84 F CB 0.429 39.506 39.000 0.129 0.000 1.086 84 F HN -0.067 nan 8.300 nan 0.000 0.592 85 Q N 0.731 120.759 119.800 0.379 0.000 2.119 85 Q HA -0.104 4.241 4.340 0.008 0.000 0.201 85 Q C 2.503 178.695 176.000 0.320 0.000 0.972 85 Q CA 1.395 57.408 55.803 0.350 0.000 0.847 85 Q CB -0.526 28.439 28.738 0.379 0.000 0.903 85 Q HN 0.489 nan 8.270 nan 0.000 0.433 86 G N 1.523 110.486 108.800 0.272 0.000 2.480 86 G HA2 -0.312 3.652 3.960 0.008 0.000 0.216 86 G HA3 -0.312 3.652 3.960 0.008 0.000 0.216 86 G C 1.445 176.485 174.900 0.233 0.000 1.200 86 G CA 0.862 46.100 45.100 0.229 0.000 0.782 86 G HN 0.201 nan 8.290 nan 0.000 0.554 87 R N -0.470 120.144 120.500 0.190 0.000 2.096 87 R HA 0.007 4.351 4.340 0.008 0.000 0.235 87 R C 2.530 178.906 176.300 0.126 0.000 1.127 87 R CA 1.210 57.390 56.100 0.132 0.000 0.968 87 R CB -0.358 29.995 30.300 0.090 0.000 0.861 87 R HN 0.362 nan 8.270 nan 0.000 0.440 88 L N 0.119 121.439 121.223 0.162 0.000 2.046 88 L HA -0.201 4.143 4.340 0.008 0.000 0.208 88 L C 2.014 178.973 176.870 0.149 0.000 1.077 88 L CA 1.788 56.712 54.840 0.139 0.000 0.747 88 L CB -0.851 41.313 42.059 0.176 0.000 0.896 88 L HN 0.209 nan 8.230 nan 0.000 0.432 89 Y N 0.551 120.916 120.300 0.108 0.000 2.145 89 Y HA -0.252 4.303 4.550 0.007 0.000 0.286 89 Y C 2.351 178.293 175.900 0.070 0.000 1.145 89 Y CA 2.176 60.336 58.100 0.100 0.000 1.148 89 Y CB -0.180 38.363 38.460 0.139 0.000 0.981 89 Y HN 0.188 nan 8.280 nan 0.000 0.507 90 K N -0.207 120.224 120.400 0.051 0.000 2.288 90 K HA -0.087 4.238 4.320 0.008 0.000 0.201 90 K C 1.660 178.218 176.600 -0.071 0.000 1.048 90 K CA 1.492 57.752 56.287 -0.045 0.000 0.956 90 K CB 0.013 32.569 32.500 0.094 0.000 0.746 90 K HN 0.525 nan 8.250 nan 0.000 0.461 91 E N -0.015 120.163 120.200 -0.036 0.000 2.330 91 E HA -0.007 4.347 4.350 0.008 0.000 0.200 91 E C 0.813 177.386 176.600 -0.046 0.000 0.922 91 E CA 0.474 56.854 56.400 -0.033 0.000 0.935 91 E CB 0.602 30.297 29.700 -0.008 0.000 0.917 91 E HN 0.257 nan 8.360 nan 0.000 0.491 92 E N -0.385 119.787 120.200 -0.046 0.000 2.676 92 E HA 0.213 4.568 4.350 0.008 0.000 0.225 92 E C 1.327 177.895 176.600 -0.053 0.000 0.944 92 E CA -0.000 56.376 56.400 -0.039 0.000 1.156 92 E CB 0.990 30.684 29.700 -0.010 0.000 1.117 92 E HN 0.111 nan 8.360 nan 0.000 0.523 93 I N 0.478 120.986 120.570 -0.105 0.000 3.345 93 I HA -0.034 4.141 4.170 0.008 0.000 0.258 93 I C 2.406 178.387 176.117 -0.227 0.000 1.134 93 I CA 0.144 61.377 61.300 -0.113 0.000 1.457 93 I CB 0.204 38.194 38.000 -0.016 0.000 1.425 93 I HN -0.031 nan 8.210 nan 0.000 0.461 94 E N 3.035 122.917 120.200 -0.530 0.000 2.038 94 E HA -0.192 4.162 4.350 0.008 0.000 0.195 94 E C -0.721 175.743 176.600 -0.227 0.000 1.000 94 E CA 1.986 58.071 56.400 -0.525 0.000 0.803 94 E CB -1.379 27.799 29.700 -0.870 0.000 0.750 94 E HN 0.246 nan 8.360 nan 0.000 0.448 95 P HA -0.085 nan 4.420 nan 0.000 0.225 95 P C 0.463 177.722 177.300 -0.068 0.000 1.148 95 P CA 1.085 64.125 63.100 -0.100 0.000 0.779 95 P CB 0.009 31.659 31.700 -0.084 0.000 0.780 96 N N -1.044 117.614 118.700 -0.071 0.000 2.171 96 N HA 0.080 4.825 4.740 0.008 0.000 0.212 96 N C 0.297 175.788 175.510 -0.032 0.000 1.184 96 N CA -0.267 52.758 53.050 -0.042 0.000 0.888 96 N CB 0.377 38.844 38.487 -0.034 0.000 1.038 96 N HN 0.139 nan 8.380 nan 0.000 0.517 97 L N 3.315 124.512 121.223 -0.043 0.000 2.369 97 L HA 0.129 4.473 4.340 0.008 0.000 0.279 97 L C 0.483 177.351 176.870 -0.003 0.000 1.108 97 L CA -0.584 54.246 54.840 -0.017 0.000 0.852 97 L CB 0.188 42.240 42.059 -0.011 0.000 1.169 97 L HN 0.065 nan 8.230 nan 0.000 0.452 98 K N 4.564 124.967 120.400 0.005 0.000 2.448 98 K HA 0.127 4.452 4.320 0.008 0.000 0.278 98 K C -0.378 176.232 176.600 0.016 0.000 1.009 98 K CA -0.213 56.079 56.287 0.008 0.000 0.995 98 K CB 0.318 32.824 32.500 0.010 0.000 0.917 98 K HN 0.462 nan 8.250 nan 0.000 0.481 99 K N 1.029 121.438 120.400 0.015 0.000 2.380 99 K HA 0.046 4.370 4.320 0.008 0.000 0.267 99 K C 1.046 177.658 176.600 0.021 0.000 0.990 99 K CA 0.720 57.019 56.287 0.020 0.000 0.946 99 K CB 0.410 32.919 32.500 0.016 0.000 0.937 99 K HN 0.964 nan 8.250 nan 0.000 0.491 100 G N 0.498 109.313 108.800 0.025 0.000 2.267 100 G HA2 -0.351 3.614 3.960 0.008 0.000 0.257 100 G HA3 -0.351 3.614 3.960 0.008 0.000 0.257 100 G C 0.417 175.332 174.900 0.025 0.000 0.998 100 G CA 0.183 45.297 45.100 0.022 0.000 0.620 100 G HN 0.894 nan 8.290 nan 0.000 0.529 101 A N -0.155 122.682 122.820 0.029 0.000 2.433 101 A HA 0.577 4.901 4.320 0.008 0.000 0.250 101 A C 0.732 178.336 177.584 0.033 0.000 1.113 101 A CA 1.565 53.619 52.037 0.029 0.000 0.794 101 A CB 0.149 19.167 19.000 0.030 0.000 1.067 101 A HN 0.912 nan 8.150 nan 0.000 0.510 102 T N 0.823 115.392 114.554 0.026 0.000 2.794 102 T HA 0.482 4.836 4.350 0.008 0.000 0.280 102 T C -0.663 174.039 174.700 0.004 0.000 0.987 102 T CA -0.169 61.944 62.100 0.020 0.000 0.993 102 T CB 0.907 69.783 68.868 0.013 0.000 0.939 102 T HN 0.484 nan 8.240 nan 0.000 0.449 103 L N 3.606 124.835 121.223 0.009 0.000 2.296 103 L HA 0.803 5.148 4.340 0.008 0.000 0.286 103 L C -0.367 176.441 176.870 -0.103 0.000 1.023 103 L CA -0.291 54.516 54.840 -0.055 0.000 0.812 103 L CB 0.574 42.645 42.059 0.021 0.000 1.223 103 L HN 0.808 nan 8.230 nan 0.000 0.421 104 A N 4.094 126.740 122.820 -0.289 0.000 2.413 104 A HA 0.902 5.226 4.320 0.008 0.000 0.307 104 A C -1.471 175.828 177.584 -0.475 0.000 1.087 104 A CA -0.402 51.497 52.037 -0.230 0.000 0.750 104 A CB 0.963 19.811 19.000 -0.254 0.000 1.296 104 A HN 0.543 nan 8.150 nan 0.000 0.423 105 F N -0.844 119.125 119.950 0.032 0.000 2.650 105 F HA 0.653 5.187 4.527 0.011 0.000 0.320 105 F C 0.975 176.768 175.800 -0.011 0.000 1.091 105 F CA 0.010 58.034 58.000 0.040 0.000 0.962 105 F CB 2.264 41.307 39.000 0.071 0.000 1.363 105 F HN 0.610 nan 8.300 nan 0.000 0.482 106 A N -0.562 122.409 122.820 0.252 0.000 2.343 106 A HA 0.273 4.597 4.320 0.008 0.000 0.223 106 A C -0.514 177.162 177.584 0.153 0.000 1.214 106 A CA 0.586 52.722 52.037 0.166 0.000 0.900 106 A CB -0.386 18.713 19.000 0.165 0.000 0.942 106 A HN 0.723 nan 8.150 nan 0.000 0.507 107 H N -2.674 116.418 119.070 0.037 0.000 2.954 107 H HA 0.493 5.053 4.556 0.007 0.000 0.361 107 H C 0.665 175.928 175.328 -0.109 0.000 1.122 107 H CA -0.152 55.872 56.048 -0.040 0.000 1.217 107 H CB 1.422 31.203 29.762 0.032 0.000 1.776 107 H HN -0.048 nan 8.280 nan 0.000 0.533 108 G N 2.832 111.219 108.800 -0.689 0.000 3.088 108 G HA2 -0.100 3.864 3.960 0.008 0.000 0.212 108 G HA3 -0.100 3.864 3.960 0.008 0.000 0.212 108 G C 1.035 175.698 174.900 -0.394 0.000 1.173 108 G CA 0.035 44.808 45.100 -0.546 0.000 0.779 108 G HN 0.568 nan 8.290 nan 0.000 0.540 109 F N 3.026 122.616 119.950 -0.600 0.000 2.063 109 F HA -0.276 4.256 4.527 0.007 0.000 0.298 109 F C 2.926 178.728 175.800 0.002 0.000 1.109 109 F CA 2.373 60.311 58.000 -0.103 0.000 1.212 109 F CB -0.187 38.917 39.000 0.174 0.000 0.973 109 F HN 0.268 nan 8.300 nan 0.000 0.480 110 S N 0.516 116.248 115.700 0.053 0.000 2.382 110 S HA -0.195 4.280 4.470 0.008 0.000 0.228 110 S C 2.056 176.470 174.600 -0.311 0.000 1.027 110 S CA 1.444 59.604 58.200 -0.067 0.000 0.991 110 S CB -0.955 62.244 63.200 -0.001 0.000 0.823 110 S HN 0.376 nan 8.310 nan 0.000 0.469 111 I N 1.829 122.105 120.570 -0.490 0.000 2.233 111 I HA -0.065 4.109 4.170 0.008 0.000 0.243 111 I C 2.629 178.450 176.117 -0.494 0.000 1.093 111 I CA 1.605 62.548 61.300 -0.595 0.000 1.380 111 I CB -1.658 35.816 38.000 -0.877 0.000 1.067 111 I HN 0.378 nan 8.210 nan 0.000 0.413 112 H N 0.464 119.175 119.070 -0.599 0.000 2.422 112 H HA -0.168 4.393 4.556 0.008 0.000 0.298 112 H C 0.646 175.390 175.328 -0.972 0.000 1.098 112 H CA 1.670 57.267 56.048 -0.753 0.000 1.315 112 H CB -0.111 29.129 29.762 -0.871 0.000 1.382 112 H HN 0.277 nan 8.280 nan 0.000 0.523 113 Y N -0.207 119.852 120.300 -0.402 0.000 2.751 113 Y HA 0.220 4.775 4.550 0.008 0.000 0.289 113 Y C 0.919 176.649 175.900 -0.283 0.000 1.110 113 Y CA -0.140 57.711 58.100 -0.415 0.000 1.251 113 Y CB -0.537 37.562 38.460 -0.602 0.000 1.178 113 Y HN 0.254 nan 8.280 nan 0.000 0.540 114 N N 0.379 118.965 118.700 -0.190 0.000 2.800 114 N HA -0.263 4.481 4.740 0.008 0.000 0.250 114 N C 0.870 176.336 175.510 -0.074 0.000 1.078 114 N CA 0.383 53.362 53.050 -0.119 0.000 0.804 114 N CB -0.200 38.244 38.487 -0.071 0.000 1.135 114 N HN 0.369 nan 8.380 nan 0.000 0.565 115 Q N -0.357 119.396 119.800 -0.079 0.000 2.163 115 Q HA 0.163 4.507 4.340 0.008 0.000 0.198 115 Q C 0.556 176.548 176.000 -0.013 0.000 0.954 115 Q CA 0.982 56.783 55.803 -0.004 0.000 0.851 115 Q CB 0.390 29.166 28.738 0.063 0.000 0.928 115 Q HN 0.279 nan 8.270 nan 0.000 0.459 116 V N 1.658 121.502 119.914 -0.117 0.000 2.378 116 V HA 0.260 4.385 4.120 0.008 0.000 0.288 116 V C -0.499 175.433 176.094 -0.270 0.000 1.016 116 V CA -0.520 61.643 62.300 -0.227 0.000 0.840 116 V CB 1.951 33.592 31.823 -0.303 0.000 0.994 116 V HN -0.176 nan 8.190 nan 0.000 0.431 117 V N 8.044 127.849 119.914 -0.182 0.000 2.257 117 V HA 0.333 4.457 4.120 0.008 0.000 0.269 117 V C -1.728 174.334 176.094 -0.053 0.000 1.040 117 V CA -1.409 60.836 62.300 -0.092 0.000 0.813 117 V CB 1.331 33.153 31.823 -0.003 0.000 1.065 117 V HN 0.762 nan 8.190 nan 0.000 0.457 118 P HA 0.234 nan 4.420 nan 0.000 0.271 118 P C -0.222 177.142 177.300 0.107 0.000 1.218 118 P CA -0.448 62.667 63.100 0.025 0.000 0.780 118 P CB 0.943 32.653 31.700 0.016 0.000 0.901 119 R N 1.376 121.971 120.500 0.158 0.000 2.637 119 R HA 0.503 4.847 4.340 0.008 0.000 0.269 119 R C 1.293 177.635 176.300 0.070 0.000 1.089 119 R CA -0.530 55.633 56.100 0.105 0.000 1.177 119 R CB -0.292 30.070 30.300 0.102 0.000 1.091 119 R HN 0.378 nan 8.270 nan 0.000 0.540 120 A N 1.234 124.080 122.820 0.043 0.000 1.940 120 A HA -0.218 4.106 4.320 0.008 0.000 0.219 120 A C 1.632 179.229 177.584 0.022 0.000 1.176 120 A CA 1.780 53.830 52.037 0.021 0.000 0.631 120 A CB -0.816 18.189 19.000 0.009 0.000 0.814 120 A HN 0.979 nan 8.150 nan 0.000 0.446 121 D N -0.447 119.972 120.400 0.031 0.000 2.378 121 D HA -0.020 4.625 4.640 0.008 0.000 0.222 121 D C 0.574 176.894 176.300 0.034 0.000 0.980 121 D CA 0.287 54.304 54.000 0.028 0.000 0.907 121 D CB -0.230 40.587 40.800 0.028 0.000 0.899 121 D HN 0.445 nan 8.370 nan 0.000 0.527 122 L N 0.510 121.762 121.223 0.048 0.000 2.375 122 L HA 0.343 4.688 4.340 0.008 0.000 0.268 122 L C -0.385 176.511 176.870 0.043 0.000 1.058 122 L CA -0.783 54.091 54.840 0.056 0.000 0.803 122 L CB 1.209 43.322 42.059 0.091 0.000 1.212 122 L HN -0.295 nan 8.230 nan 0.000 0.451 123 D N 0.770 121.195 120.400 0.042 0.000 2.349 123 D HA 0.391 5.036 4.640 0.008 0.000 0.232 123 D C -0.936 175.399 176.300 0.058 0.000 1.071 123 D CA -0.049 53.971 54.000 0.034 0.000 0.832 123 D CB 1.902 42.716 40.800 0.024 0.000 1.086 123 D HN 0.011 nan 8.370 nan 0.000 0.504 124 V N 4.807 124.767 119.914 0.077 0.000 2.347 124 V HA 0.522 4.647 4.120 0.008 0.000 0.280 124 V C 0.331 176.527 176.094 0.171 0.000 1.021 124 V CA -0.626 61.754 62.300 0.133 0.000 0.847 124 V CB 0.457 32.369 31.823 0.147 0.000 0.990 124 V HN 0.456 nan 8.190 nan 0.000 0.444 125 I N 1.790 122.513 120.570 0.254 0.000 3.239 125 I HA 0.783 4.958 4.170 0.008 0.000 0.314 125 I C -0.864 175.488 176.117 0.391 0.000 1.126 125 I CA -1.139 60.351 61.300 0.315 0.000 0.973 125 I CB 2.654 40.712 38.000 0.095 0.000 1.252 125 I HN 0.604 nan 8.210 nan 0.000 0.463 126 M N 2.898 122.612 119.600 0.189 0.000 2.378 126 M HA 0.592 5.076 4.480 0.008 0.000 0.289 126 M C -2.320 173.909 176.300 -0.119 0.000 1.136 126 M CA -0.511 54.762 55.300 -0.046 0.000 0.917 126 M CB 2.402 34.730 32.600 -0.454 0.000 1.669 126 M HN 0.618 nan 8.290 nan 0.000 0.461 127 I N 4.191 124.674 120.570 -0.145 0.000 2.439 127 I HA 0.591 4.766 4.170 0.008 0.000 0.283 127 I C -0.636 175.469 176.117 -0.020 0.000 1.023 127 I CA -0.141 61.090 61.300 -0.115 0.000 1.100 127 I CB 2.025 39.905 38.000 -0.201 0.000 1.238 127 I HN 0.690 nan 8.210 nan 0.000 0.445 128 A N 7.680 130.497 122.820 -0.004 0.000 2.363 128 A HA 0.850 5.175 4.320 0.008 0.000 0.296 128 A C -2.788 174.825 177.584 0.049 0.000 1.237 128 A CA -1.534 50.530 52.037 0.045 0.000 0.773 128 A CB 0.524 19.531 19.000 0.012 0.000 1.153 128 A HN 0.351 nan 8.150 nan 0.000 0.473 129 P HA 0.158 nan 4.420 nan 0.000 0.276 129 P C -0.330 176.999 177.300 0.048 0.000 1.235 129 P CA -0.102 63.040 63.100 0.070 0.000 0.772 129 P CB 0.742 32.509 31.700 0.111 0.000 0.871 130 K N 2.458 122.879 120.400 0.034 0.000 2.751 130 K HA 0.531 4.856 4.320 0.008 0.000 0.252 130 K C -0.086 176.539 176.600 0.042 0.000 1.277 130 K CA 0.019 56.326 56.287 0.032 0.000 1.226 130 K CB -0.352 32.164 32.500 0.027 0.000 1.658 130 K HN 0.445 nan 8.250 nan 0.000 0.303 131 A N 0.476 123.315 122.820 0.030 0.000 2.605 131 A HA 0.477 4.801 4.320 0.008 0.000 0.294 131 A C -2.319 175.260 177.584 -0.009 0.000 1.062 131 A CA -1.041 51.003 52.037 0.012 0.000 0.682 131 A CB 1.192 20.190 19.000 -0.003 0.000 1.278 131 A HN 0.022 nan 8.150 nan 0.000 0.410 132 P HA -0.042 nan 4.420 nan 0.000 0.216 132 P C 1.229 178.556 177.300 0.045 0.000 1.154 132 P CA 3.203 66.319 63.100 0.026 0.000 0.865 132 P CB 0.307 32.076 31.700 0.115 0.000 0.789 133 G N -2.114 106.679 108.800 -0.011 0.000 3.330 133 G HA2 -0.195 3.770 3.960 0.008 0.000 0.197 133 G HA3 -0.195 3.770 3.960 0.008 0.000 0.197 133 G C 1.143 176.068 174.900 0.042 0.000 1.284 133 G CA 0.220 45.331 45.100 0.018 0.000 0.921 133 G HN 0.465 nan 8.290 nan 0.000 0.466 134 H N 0.977 120.054 119.070 0.012 0.000 2.462 134 H HA 0.130 4.690 4.556 0.007 0.000 0.292 134 H C 2.106 177.467 175.328 0.054 0.000 1.049 134 H CA 1.937 58.008 56.048 0.038 0.000 1.334 134 H CB -0.734 29.037 29.762 0.016 0.000 1.404 134 H HN 0.364 nan 8.280 nan 0.000 0.544 135 T N 1.302 115.518 114.554 -0.564 0.000 2.851 135 T HA -0.001 4.354 4.350 0.008 0.000 0.262 135 T C 2.400 177.042 174.700 -0.095 0.000 1.043 135 T CA 1.037 62.930 62.100 -0.344 0.000 1.140 135 T CB -0.284 68.361 68.868 -0.372 0.000 0.872 135 T HN 0.158 nan 8.240 nan 0.000 0.446 136 V N 1.885 121.761 119.914 -0.064 0.000 2.392 136 V HA -0.176 3.949 4.120 0.008 0.000 0.249 136 V C 2.636 178.758 176.094 0.047 0.000 1.059 136 V CA 1.668 63.974 62.300 0.011 0.000 1.051 136 V CB -0.552 31.287 31.823 0.028 0.000 0.658 136 V HN 0.240 nan 8.190 nan 0.000 0.455 137 R N 0.398 120.929 120.500 0.052 0.000 2.080 137 R HA -0.011 4.333 4.340 0.008 0.000 0.222 137 R C 2.447 178.835 176.300 0.148 0.000 1.107 137 R CA 1.729 57.889 56.100 0.099 0.000 0.980 137 R CB -0.892 29.476 30.300 0.112 0.000 0.879 137 R HN 0.453 nan 8.270 nan 0.000 0.439 138 S N 1.181 116.943 115.700 0.104 0.000 2.351 138 S HA -0.142 4.332 4.470 0.008 0.000 0.220 138 S C 1.600 176.256 174.600 0.093 0.000 1.035 138 S CA 1.505 59.762 58.200 0.095 0.000 1.031 138 S CB -0.329 62.907 63.200 0.060 0.000 0.928 138 S HN 0.347 nan 8.310 nan 0.000 0.433 139 E N 0.583 120.834 120.200 0.085 0.000 2.070 139 E HA -0.140 4.215 4.350 0.008 0.000 0.197 139 E C 1.779 178.446 176.600 0.112 0.000 1.004 139 E CA 0.901 57.352 56.400 0.085 0.000 0.805 139 E CB -0.533 29.217 29.700 0.083 0.000 0.744 139 E HN 0.526 nan 8.360 nan 0.000 0.451 140 F N 1.667 121.622 119.950 0.008 0.000 2.091 140 F HA -0.212 4.319 4.527 0.007 0.000 0.299 140 F C 2.212 178.018 175.800 0.010 0.000 1.103 140 F CA 1.716 59.718 58.000 0.004 0.000 1.228 140 F CB -0.275 38.721 39.000 -0.007 0.000 0.984 140 F HN -0.063 nan 8.300 nan 0.000 0.477 141 V N -1.971 117.983 119.914 0.068 0.000 3.590 141 V HA -0.026 4.098 4.120 0.008 0.000 0.272 141 V C 1.075 177.136 176.094 -0.055 0.000 1.233 141 V CA 1.254 63.542 62.300 -0.021 0.000 1.182 141 V CB -1.175 30.701 31.823 0.088 0.000 0.901 141 V HN 0.403 nan 8.190 nan 0.000 0.485 142 K N 0.321 120.681 120.400 -0.066 0.000 2.438 142 K HA 0.509 4.834 4.320 0.008 0.000 0.206 142 K C 1.344 177.898 176.600 -0.076 0.000 1.081 142 K CA 0.470 56.730 56.287 -0.045 0.000 1.053 142 K CB 1.148 33.646 32.500 -0.002 0.000 0.908 142 K HN 0.603 nan 8.250 nan 0.000 0.556 143 G N 0.907 109.618 108.800 -0.147 0.000 2.179 143 G HA2 -0.206 3.759 3.960 0.008 0.000 0.220 143 G HA3 -0.206 3.759 3.960 0.008 0.000 0.220 143 G C 0.393 175.243 174.900 -0.083 0.000 0.990 143 G CA -0.238 44.777 45.100 -0.142 0.000 0.646 143 G HN 0.470 nan 8.290 nan 0.000 0.517 144 G N -0.843 107.934 108.800 -0.039 0.000 2.890 144 G HA2 0.933 4.897 3.960 0.008 0.000 0.189 144 G HA3 0.933 4.897 3.960 0.008 0.000 0.189 144 G C 0.250 175.208 174.900 0.096 0.000 1.342 144 G CA -0.119 44.998 45.100 0.028 0.000 1.026 144 G HN 1.685 nan 8.290 nan 0.000 0.579 145 G N -1.508 107.359 108.800 0.112 0.000 2.473 145 G HA2 0.447 4.411 3.960 0.008 0.000 0.298 145 G HA3 0.447 4.411 3.960 0.008 0.000 0.298 145 G C -1.727 173.228 174.900 0.091 0.000 1.575 145 G CA -0.730 44.459 45.100 0.148 0.000 0.846 145 G HN 0.465 nan 8.290 nan 0.000 0.585 146 I N 3.043 123.658 120.570 0.076 0.000 2.441 146 I HA 0.331 4.506 4.170 0.008 0.000 0.287 146 I C -1.506 174.632 176.117 0.034 0.000 1.049 146 I CA -2.376 58.953 61.300 0.049 0.000 1.381 146 I CB 1.262 39.287 38.000 0.041 0.000 1.409 146 I HN 0.221 nan 8.210 nan 0.000 0.523 147 P HA 0.060 nan 4.420 nan 0.000 0.266 147 P C -1.099 176.202 177.300 0.002 0.000 1.195 147 P CA -0.055 63.045 63.100 -0.001 0.000 0.768 147 P CB 0.848 32.541 31.700 -0.013 0.000 0.838 148 D N 1.938 122.333 120.400 -0.008 0.000 2.350 148 D HA 0.425 5.069 4.640 0.008 0.000 0.238 148 D C 0.086 176.377 176.300 -0.014 0.000 0.989 148 D CA -0.471 53.527 54.000 -0.003 0.000 0.921 148 D CB 1.728 42.526 40.800 -0.003 0.000 1.297 148 D HN 0.244 nan 8.370 nan 0.000 0.490 149 L N 1.469 122.682 121.223 -0.016 0.000 2.307 149 L HA 0.530 4.874 4.340 0.008 0.000 0.282 149 L C 0.096 176.937 176.870 -0.049 0.000 1.051 149 L CA -0.710 54.113 54.840 -0.028 0.000 0.804 149 L CB 1.618 43.658 42.059 -0.031 0.000 1.197 149 L HN 0.218 nan 8.230 nan 0.000 0.431 150 I N 2.487 123.023 120.570 -0.057 0.000 2.646 150 I HA 0.816 4.991 4.170 0.008 0.000 0.299 150 I C -0.945 175.138 176.117 -0.056 0.000 1.036 150 I CA -0.369 60.884 61.300 -0.078 0.000 1.074 150 I CB 1.931 39.855 38.000 -0.127 0.000 1.258 150 I HN 0.726 nan 8.210 nan 0.000 0.430 151 A N 6.979 129.784 122.820 -0.024 0.000 2.547 151 A HA 0.734 5.059 4.320 0.008 0.000 0.297 151 A C -1.766 175.959 177.584 0.237 0.000 1.056 151 A CA -0.401 51.682 52.037 0.076 0.000 0.688 151 A CB 1.342 20.345 19.000 0.005 0.000 1.282 151 A HN 0.497 nan 8.150 nan 0.000 0.400 152 I N 2.170 122.874 120.570 0.223 0.000 2.382 152 I HA 0.331 4.505 4.170 0.008 0.000 0.286 152 I C 0.410 176.616 176.117 0.148 0.000 1.002 152 I CA -0.072 61.338 61.300 0.183 0.000 1.135 152 I CB 1.325 39.357 38.000 0.053 0.000 1.288 152 I HN 0.795 nan 8.210 nan 0.000 0.448 153 Y N 5.052 125.277 120.300 -0.126 0.000 2.262 153 Y HA 0.214 4.768 4.550 0.007 0.000 0.295 153 Y C 0.856 176.604 175.900 -0.253 0.000 1.121 153 Y CA 0.842 58.678 58.100 -0.440 0.000 1.144 153 Y CB 0.444 38.173 38.460 -1.219 0.000 1.043 153 Y HN 0.593 nan 8.280 nan 0.000 0.528 154 Q N 1.056 120.740 119.800 -0.192 0.000 2.290 154 Q HA 0.199 4.543 4.340 0.008 0.000 0.269 154 Q C -2.015 173.938 176.000 -0.078 0.000 1.016 154 Q CA -0.635 55.049 55.803 -0.198 0.000 0.754 154 Q CB 1.267 29.941 28.738 -0.106 0.000 1.247 154 Q HN 0.199 nan 8.270 nan 0.000 0.451 155 D N 3.578 123.927 120.400 -0.085 0.000 2.493 155 D HA 0.387 5.031 4.640 0.008 0.000 0.235 155 D C 0.326 176.603 176.300 -0.037 0.000 1.117 155 D CA 0.041 54.015 54.000 -0.044 0.000 0.930 155 D CB 0.889 41.665 40.800 -0.040 0.000 1.010 155 D HN 0.631 nan 8.370 nan 0.000 0.514 156 A N 2.329 125.135 122.820 -0.023 0.000 1.823 156 A HA -0.096 4.229 4.320 0.008 0.000 0.214 156 A C 2.209 179.787 177.584 -0.010 0.000 1.225 156 A CA 1.590 53.617 52.037 -0.016 0.000 0.604 156 A CB -1.023 17.975 19.000 -0.003 0.000 0.878 156 A HN 0.559 nan 8.150 nan 0.000 0.450 157 S N -1.292 114.407 115.700 -0.002 0.000 2.380 157 S HA 0.122 4.597 4.470 0.008 0.000 0.229 157 S C 1.686 176.285 174.600 -0.002 0.000 1.043 157 S CA 2.075 60.276 58.200 0.001 0.000 1.038 157 S CB -0.900 62.303 63.200 0.006 0.000 0.872 157 S HN 2.236 nan 8.310 nan 0.000 0.456 158 G N 0.866 109.663 108.800 -0.005 0.000 2.184 158 G HA2 -0.165 3.800 3.960 0.008 0.000 0.206 158 G HA3 -0.165 3.800 3.960 0.008 0.000 0.206 158 G C 0.235 175.134 174.900 -0.001 0.000 0.995 158 G CA 0.138 45.235 45.100 -0.005 0.000 0.651 158 G HN 0.535 nan 8.290 nan 0.000 0.511 159 N N 0.092 118.793 118.700 0.001 0.000 2.299 159 N HA 0.408 5.152 4.740 0.008 0.000 0.246 159 N C 1.834 177.344 175.510 -0.000 0.000 1.254 159 N CA 0.626 53.678 53.050 0.003 0.000 0.879 159 N CB 0.708 39.200 38.487 0.008 0.000 1.214 159 N HN 0.468 nan 8.380 nan 0.000 0.510 160 A N 1.714 124.532 122.820 -0.003 0.000 1.883 160 A HA -0.206 4.118 4.320 0.008 0.000 0.217 160 A C 2.176 179.751 177.584 -0.016 0.000 1.186 160 A CA 1.500 53.535 52.037 -0.003 0.000 0.624 160 A CB -0.341 18.659 19.000 -0.000 0.000 0.822 160 A HN 0.233 nan 8.150 nan 0.000 0.444 161 K N -0.478 119.904 120.400 -0.029 0.000 2.152 161 K HA -0.175 4.150 4.320 0.008 0.000 0.206 161 K C 1.448 177.997 176.600 -0.085 0.000 1.048 161 K CA 1.590 57.836 56.287 -0.069 0.000 0.933 161 K CB -0.167 32.291 32.500 -0.071 0.000 0.721 161 K HN 0.515 nan 8.250 nan 0.000 0.447 162 N N 0.032 118.708 118.700 -0.040 0.000 2.376 162 N HA -0.085 4.660 4.740 0.008 0.000 0.177 162 N C 1.677 177.181 175.510 -0.009 0.000 1.024 162 N CA 0.864 53.900 53.050 -0.023 0.000 0.893 162 N CB 0.137 38.626 38.487 0.003 0.000 0.980 162 N HN 0.016 nan 8.380 nan 0.000 0.439 163 V N 1.434 121.348 119.914 -0.001 0.000 2.548 163 V HA -0.055 4.069 4.120 0.008 0.000 0.249 163 V C 2.410 178.524 176.094 0.035 0.000 1.055 163 V CA 1.524 63.837 62.300 0.023 0.000 1.065 163 V CB -0.701 31.136 31.823 0.022 0.000 0.681 163 V HN 0.233 nan 8.190 nan 0.000 0.462 164 A N -0.099 122.717 122.820 -0.006 0.000 1.872 164 A HA -0.043 4.282 4.320 0.008 0.000 0.214 164 A C 2.185 179.760 177.584 -0.015 0.000 1.187 164 A CA 1.280 53.304 52.037 -0.022 0.000 0.614 164 A CB -0.483 18.479 19.000 -0.063 0.000 0.826 164 A HN 0.448 nan 8.150 nan 0.000 0.442 165 L N -0.458 120.717 121.223 -0.080 0.000 2.079 165 L HA -0.176 4.168 4.340 0.008 0.000 0.210 165 L C 2.900 179.763 176.870 -0.011 0.000 1.081 165 L CA 1.547 56.326 54.840 -0.102 0.000 0.752 165 L CB -0.304 41.658 42.059 -0.161 0.000 0.896 165 L HN 0.495 nan 8.230 nan 0.000 0.433 166 S N -1.221 114.489 115.700 0.016 0.000 2.383 166 S HA -0.225 4.250 4.470 0.008 0.000 0.227 166 S C 1.996 176.615 174.600 0.033 0.000 1.026 166 S CA 0.848 59.065 58.200 0.028 0.000 0.981 166 S CB -0.258 62.961 63.200 0.031 0.000 0.818 166 S HN 0.475 nan 8.310 nan 0.000 0.472 167 Y N 1.755 122.014 120.300 -0.069 0.000 2.200 167 Y HA 0.011 4.565 4.550 0.006 0.000 0.290 167 Y C 2.403 178.227 175.900 -0.126 0.000 1.137 167 Y CA 1.346 59.387 58.100 -0.098 0.000 1.163 167 Y CB -0.637 37.762 38.460 -0.102 0.000 0.988 167 Y HN 0.334 nan 8.280 nan 0.000 0.518 168 A N -0.970 121.929 122.820 0.133 0.000 1.933 168 A HA -0.266 4.059 4.320 0.008 0.000 0.218 168 A C 2.396 179.965 177.584 -0.024 0.000 1.175 168 A CA 1.634 53.696 52.037 0.041 0.000 0.628 168 A CB -1.755 17.249 19.000 0.008 0.000 0.814 168 A HN 0.716 nan 8.150 nan 0.000 0.444 169 C N -0.572 118.721 119.300 -0.011 0.000 2.440 169 C HA 0.076 4.541 4.460 0.008 0.000 0.278 169 C C 2.855 177.832 174.990 -0.022 0.000 1.295 169 C CA 1.088 60.113 59.018 0.011 0.000 1.738 169 C CB -1.541 26.219 27.740 0.034 0.000 1.987 169 C HN 0.600 nan 8.230 nan 0.000 0.492 170 G N -0.136 108.590 108.800 -0.123 0.000 2.509 170 G HA2 -0.051 3.913 3.960 0.008 0.000 0.218 170 G HA3 -0.051 3.913 3.960 0.008 0.000 0.218 170 G C 1.301 175.955 174.900 -0.409 0.000 1.124 170 G CA 1.344 46.311 45.100 -0.221 0.000 0.776 170 G HN 0.829 nan 8.290 nan 0.000 0.547 171 V N -2.810 116.873 119.914 -0.386 0.000 3.444 171 V HA 0.609 4.734 4.120 0.008 0.000 0.308 171 V C 1.634 177.564 176.094 -0.273 0.000 1.371 171 V CA 0.323 62.349 62.300 -0.457 0.000 1.141 171 V CB -0.521 31.086 31.823 -0.360 0.000 1.037 171 V HN 0.797 nan 8.190 nan 0.000 0.433 172 G N 0.259 109.024 108.800 -0.059 0.000 2.241 172 G HA2 -0.270 3.695 3.960 0.008 0.000 0.244 172 G HA3 -0.270 3.695 3.960 0.008 0.000 0.244 172 G C 1.137 176.111 174.900 0.123 0.000 0.998 172 G CA 0.281 45.519 45.100 0.230 0.000 0.621 172 G HN 1.152 nan 8.290 nan 0.000 0.519 173 G N 0.885 109.711 108.800 0.042 0.000 2.469 173 G HA2 0.094 4.059 3.960 0.008 0.000 0.220 173 G HA3 0.094 4.059 3.960 0.008 0.000 0.220 173 G C 1.861 176.779 174.900 0.029 0.000 1.136 173 G CA 2.047 47.162 45.100 0.025 0.000 0.759 173 G HN 1.611 nan 8.290 nan 0.000 0.562 174 G N 0.346 109.179 108.800 0.055 0.000 2.479 174 G HA2 -0.168 3.796 3.960 0.008 0.000 0.220 174 G HA3 -0.168 3.796 3.960 0.008 0.000 0.220 174 G C 1.881 176.870 174.900 0.149 0.000 1.115 174 G CA 0.681 45.834 45.100 0.087 0.000 0.757 174 G HN 0.502 nan 8.290 nan 0.000 0.560 175 R N -0.516 120.064 120.500 0.135 0.000 2.235 175 R HA 0.090 4.435 4.340 0.008 0.000 0.213 175 R C 1.902 178.300 176.300 0.163 0.000 1.059 175 R CA 1.342 57.528 56.100 0.144 0.000 0.997 175 R CB 0.017 30.383 30.300 0.110 0.000 0.884 175 R HN 0.295 nan 8.270 nan 0.000 0.462 176 T N -1.469 113.164 114.554 0.131 0.000 3.221 176 T HA 0.299 4.654 4.350 0.008 0.000 0.250 176 T C 0.404 175.131 174.700 0.045 0.000 0.988 176 T CA 0.577 62.748 62.100 0.118 0.000 1.163 176 T CB 1.350 70.255 68.868 0.063 0.000 1.098 176 T HN 0.391 nan 8.240 nan 0.000 0.422 177 G N 0.585 109.309 108.800 -0.126 0.000 2.443 177 G HA2 0.498 4.463 3.960 0.008 0.000 0.303 177 G HA3 0.498 4.463 3.960 0.008 0.000 0.303 177 G C -2.066 172.713 174.900 -0.201 0.000 1.613 177 G CA -0.877 44.001 45.100 -0.370 0.000 0.879 177 G HN 0.280 nan 8.290 nan 0.000 0.632 178 I N 1.969 122.421 120.570 -0.197 0.000 2.448 178 I HA 0.332 4.506 4.170 0.008 0.000 0.281 178 I C -0.669 175.478 176.117 0.050 0.000 1.027 178 I CA -0.689 60.587 61.300 -0.040 0.000 1.111 178 I CB 1.581 39.581 38.000 0.001 0.000 1.236 178 I HN 0.214 nan 8.210 nan 0.000 0.452 179 I N 5.554 126.137 120.570 0.021 0.000 2.365 179 I HA 0.197 4.372 4.170 0.008 0.000 0.291 179 I C 0.512 176.663 176.117 0.056 0.000 1.004 179 I CA -0.140 61.193 61.300 0.055 0.000 1.311 179 I CB 1.029 39.039 38.000 0.017 0.000 1.401 179 I HN 0.551 nan 8.210 nan 0.000 0.491 180 E N 4.369 124.637 120.200 0.113 0.000 2.266 180 E HA 0.564 4.918 4.350 0.008 0.000 0.277 180 E C -0.537 176.090 176.600 0.045 0.000 1.018 180 E CA -0.219 56.221 56.400 0.067 0.000 0.840 180 E CB 1.172 30.956 29.700 0.140 0.000 1.082 180 E HN 0.693 nan 8.360 nan 0.000 0.395 181 T N 1.387 115.952 114.554 0.018 0.000 2.612 181 T HA 0.437 4.792 4.350 0.008 0.000 0.296 181 T C -1.156 173.558 174.700 0.023 0.000 1.148 181 T CA -0.013 62.094 62.100 0.012 0.000 1.077 181 T CB 1.064 69.924 68.868 -0.013 0.000 1.591 181 T HN 0.653 nan 8.240 nan 0.000 0.479 182 T N -0.667 113.898 114.554 0.019 0.000 2.930 182 T HA 0.617 4.972 4.350 0.008 0.000 0.290 182 T C 0.496 175.226 174.700 0.050 0.000 1.052 182 T CA -0.607 61.541 62.100 0.080 0.000 1.017 182 T CB 0.983 69.894 68.868 0.070 0.000 1.137 182 T HN 0.335 nan 8.240 nan 0.000 0.511 183 F N 0.715 120.618 119.950 -0.079 0.000 2.171 183 F HA 0.091 4.622 4.527 0.006 0.000 0.300 183 F C 2.573 178.131 175.800 -0.403 0.000 1.090 183 F CA 1.454 59.339 58.000 -0.193 0.000 1.293 183 F CB -0.289 38.617 39.000 -0.157 0.000 1.013 183 F HN 0.687 nan 8.300 nan 0.000 0.486 184 K N 0.368 120.653 120.400 -0.192 0.000 1.991 184 K HA -0.211 4.114 4.320 0.008 0.000 0.212 184 K C 1.716 178.132 176.600 -0.306 0.000 1.049 184 K CA 2.199 58.199 56.287 -0.478 0.000 0.932 184 K CB -0.320 32.135 32.500 -0.075 0.000 0.717 184 K HN 0.059 nan 8.250 nan 0.000 0.441 185 D N 0.546 120.869 120.400 -0.129 0.000 2.144 185 D HA -0.168 4.477 4.640 0.008 0.000 0.199 185 D C 1.897 178.154 176.300 -0.072 0.000 0.984 185 D CA 0.855 54.812 54.000 -0.073 0.000 0.834 185 D CB -0.153 40.626 40.800 -0.035 0.000 0.955 185 D HN 0.319 nan 8.370 nan 0.000 0.465 186 E N 0.447 120.581 120.200 -0.110 0.000 2.051 186 E HA -0.139 4.216 4.350 0.008 0.000 0.192 186 E C 1.760 178.336 176.600 -0.040 0.000 0.991 186 E CA 1.262 57.609 56.400 -0.087 0.000 0.799 186 E CB -0.179 29.419 29.700 -0.169 0.000 0.748 186 E HN 0.182 nan 8.360 nan 0.000 0.449 187 T N 1.420 115.880 114.554 -0.156 0.000 2.674 187 T HA -0.139 4.215 4.350 0.008 0.000 0.265 187 T C 1.790 176.573 174.700 0.139 0.000 1.039 187 T CA 1.714 63.773 62.100 -0.068 0.000 1.150 187 T CB -0.245 68.455 68.868 -0.281 0.000 0.864 187 T HN 0.314 nan 8.240 nan 0.000 0.427 188 E N 0.219 120.457 120.200 0.065 0.000 2.106 188 E HA -0.104 4.250 4.350 0.008 0.000 0.192 188 E C 2.457 179.144 176.600 0.145 0.000 0.984 188 E CA 1.261 57.753 56.400 0.153 0.000 0.806 188 E CB -0.201 29.570 29.700 0.119 0.000 0.750 188 E HN 0.337 nan 8.360 nan 0.000 0.458 189 T N 0.403 115.012 114.554 0.092 0.000 2.857 189 T HA -0.152 4.203 4.350 0.008 0.000 0.266 189 T C 1.628 176.414 174.700 0.144 0.000 1.048 189 T CA 1.492 63.657 62.100 0.109 0.000 1.139 189 T CB -0.185 68.713 68.868 0.051 0.000 0.874 189 T HN 0.045 nan 8.240 nan 0.000 0.455 190 D N 0.525 120.998 120.400 0.122 0.000 2.097 190 D HA -0.027 4.618 4.640 0.008 0.000 0.195 190 D C 2.197 178.523 176.300 0.043 0.000 0.989 190 D CA 1.026 55.076 54.000 0.084 0.000 0.827 190 D CB -0.437 40.438 40.800 0.126 0.000 0.966 190 D HN 0.413 nan 8.370 nan 0.000 0.456 191 L N -0.521 120.766 121.223 0.106 0.000 2.017 191 L HA -0.131 4.213 4.340 0.008 0.000 0.208 191 L C 2.444 179.265 176.870 -0.082 0.000 1.073 191 L CA 1.058 55.892 54.840 -0.010 0.000 0.745 191 L CB -0.559 41.550 42.059 0.084 0.000 0.894 191 L HN 0.079 nan 8.230 nan 0.000 0.432 192 F N 0.831 120.731 119.950 -0.083 0.000 2.102 192 F HA -0.134 4.398 4.527 0.007 0.000 0.298 192 F C 2.226 177.972 175.800 -0.090 0.000 1.105 192 F CA 1.570 59.516 58.000 -0.090 0.000 1.239 192 F CB -0.660 38.316 39.000 -0.040 0.000 0.991 192 F HN -0.017 nan 8.300 nan 0.000 0.474 193 G N 0.462 109.259 108.800 -0.005 0.000 2.459 193 G HA2 -0.334 3.631 3.960 0.008 0.000 0.217 193 G HA3 -0.334 3.631 3.960 0.008 0.000 0.217 193 G C 1.483 176.253 174.900 -0.217 0.000 1.183 193 G CA 0.992 46.038 45.100 -0.091 0.000 0.776 193 G HN 0.607 nan 8.290 nan 0.000 0.552 194 E N 0.046 120.130 120.200 -0.194 0.000 2.150 194 E HA -0.154 4.201 4.350 0.008 0.000 0.193 194 E C 2.257 178.697 176.600 -0.267 0.000 0.985 194 E CA 1.122 57.397 56.400 -0.209 0.000 0.814 194 E CB -0.347 29.232 29.700 -0.202 0.000 0.752 194 E HN 0.579 nan 8.360 nan 0.000 0.466 195 Q N 0.572 120.163 119.800 -0.349 0.000 2.033 195 Q HA 0.025 4.370 4.340 0.008 0.000 0.196 195 Q C 2.293 178.059 176.000 -0.389 0.000 0.970 195 Q CA 1.369 56.950 55.803 -0.369 0.000 0.828 195 Q CB -0.068 28.418 28.738 -0.420 0.000 0.895 195 Q HN 0.411 nan 8.270 nan 0.000 0.440 196 A N -0.285 122.174 122.820 -0.600 0.000 1.970 196 A HA -0.015 4.310 4.320 0.008 0.000 0.216 196 A C 1.878 179.257 177.584 -0.342 0.000 1.170 196 A CA 1.041 52.740 52.037 -0.563 0.000 0.645 196 A CB 0.135 18.493 19.000 -1.071 0.000 0.816 196 A HN 0.190 nan 8.150 nan 0.000 0.447 197 V N -1.502 118.228 119.914 -0.308 0.000 3.264 197 V HA 0.072 4.197 4.120 0.008 0.000 0.217 197 V C 2.083 178.096 176.094 -0.134 0.000 1.236 197 V CA 0.466 62.665 62.300 -0.169 0.000 1.287 197 V CB -0.969 30.790 31.823 -0.106 0.000 1.241 197 V HN 0.314 nan 8.190 nan 0.000 0.518 198 L N 0.532 121.677 121.223 -0.129 0.000 1.978 198 L HA -0.235 4.109 4.340 0.008 0.000 0.218 198 L C 2.255 179.055 176.870 -0.115 0.000 1.075 198 L CA 2.663 57.439 54.840 -0.106 0.000 0.767 198 L CB -1.053 40.945 42.059 -0.101 0.000 0.890 198 L HN 0.512 nan 8.230 nan 0.000 0.434 199 C N -2.756 116.459 119.300 -0.142 0.000 2.370 199 C HA 0.366 4.830 4.460 0.008 0.000 0.348 199 C C 2.672 177.574 174.990 -0.146 0.000 1.477 199 C CA -0.283 58.652 59.018 -0.139 0.000 2.302 199 C CB -0.958 26.693 27.740 -0.148 0.000 2.220 199 C HN 0.585 nan 8.230 nan 0.000 0.625 200 G N 1.302 109.998 108.800 -0.173 0.000 2.511 200 G HA2 0.053 4.017 3.960 0.008 0.000 0.216 200 G HA3 0.053 4.017 3.960 0.008 0.000 0.216 200 G C 1.769 176.584 174.900 -0.142 0.000 1.218 200 G CA 1.411 46.411 45.100 -0.168 0.000 0.788 200 G HN 0.577 nan 8.290 nan 0.000 0.560 201 G N -0.273 108.437 108.800 -0.150 0.000 2.459 201 G HA2 -0.310 3.655 3.960 0.008 0.000 0.217 201 G HA3 -0.310 3.655 3.960 0.008 0.000 0.217 201 G C 2.014 176.857 174.900 -0.093 0.000 1.183 201 G CA 1.532 46.562 45.100 -0.117 0.000 0.776 201 G HN 0.560 nan 8.290 nan 0.000 0.552 202 C N -0.059 119.183 119.300 -0.097 0.000 2.432 202 C HA -0.015 4.449 4.460 0.008 0.000 0.277 202 C C 3.111 178.050 174.990 -0.086 0.000 1.249 202 C CA 1.296 60.264 59.018 -0.083 0.000 1.725 202 C CB -1.004 26.687 27.740 -0.081 0.000 2.028 202 C HN 0.244 nan 8.230 nan 0.000 0.477 203 V N 0.588 120.442 119.914 -0.100 0.000 2.343 203 V HA -0.153 3.972 4.120 0.008 0.000 0.247 203 V C 2.510 178.542 176.094 -0.103 0.000 1.051 203 V CA 2.426 64.661 62.300 -0.109 0.000 1.036 203 V CB -0.872 30.880 31.823 -0.119 0.000 0.654 203 V HN 0.588 nan 8.190 nan 0.000 0.451 204 E N 0.115 120.261 120.200 -0.089 0.000 2.150 204 E HA -0.200 4.155 4.350 0.008 0.000 0.193 204 E C 1.892 178.466 176.600 -0.043 0.000 0.985 204 E CA 0.980 57.341 56.400 -0.065 0.000 0.814 204 E CB -0.306 29.358 29.700 -0.061 0.000 0.752 204 E HN 0.449 nan 8.360 nan 0.000 0.466 205 L N -0.593 120.602 121.223 -0.047 0.000 2.027 205 L HA -0.104 4.241 4.340 0.008 0.000 0.206 205 L C 2.186 179.044 176.870 -0.019 0.000 1.074 205 L CA 1.341 56.164 54.840 -0.029 0.000 0.745 205 L CB -0.572 41.465 42.059 -0.036 0.000 0.898 205 L HN 0.065 nan 8.230 nan 0.000 0.433 206 V N -0.184 119.705 119.914 -0.041 0.000 2.295 206 V HA -0.333 3.792 4.120 0.008 0.000 0.246 206 V C 2.601 178.692 176.094 -0.005 0.000 1.049 206 V CA 2.194 64.472 62.300 -0.038 0.000 1.024 206 V CB -0.607 31.164 31.823 -0.088 0.000 0.648 206 V HN 0.456 nan 8.190 nan 0.000 0.447 207 K N 0.006 120.370 120.400 -0.059 0.000 2.057 207 K HA -0.142 4.183 4.320 0.008 0.000 0.207 207 K C 2.286 178.956 176.600 0.116 0.000 1.049 207 K CA 1.516 57.770 56.287 -0.055 0.000 0.931 207 K CB -0.441 31.968 32.500 -0.153 0.000 0.714 207 K HN 0.483 nan 8.250 nan 0.000 0.440 208 A N 1.063 123.928 122.820 0.075 0.000 1.902 208 A HA -0.086 4.239 4.320 0.008 0.000 0.217 208 A C 2.407 180.052 177.584 0.102 0.000 1.181 208 A CA 1.912 54.003 52.037 0.090 0.000 0.623 208 A CB -1.185 17.843 19.000 0.047 0.000 0.818 208 A HN 0.433 nan 8.150 nan 0.000 0.443 209 G N -1.217 107.633 108.800 0.084 0.000 2.421 209 G HA2 -0.229 3.736 3.960 0.008 0.000 0.216 209 G HA3 -0.229 3.736 3.960 0.008 0.000 0.216 209 G C 1.493 176.458 174.900 0.108 0.000 1.171 209 G CA 1.119 46.259 45.100 0.068 0.000 0.775 209 G HN 0.494 nan 8.290 nan 0.000 0.543 210 F N 1.612 121.576 119.950 0.024 0.000 2.069 210 F HA -0.083 4.449 4.527 0.008 0.000 0.298 210 F C 2.760 178.619 175.800 0.098 0.000 1.113 210 F CA 2.253 60.291 58.000 0.063 0.000 1.214 210 F CB -0.106 38.945 39.000 0.085 0.000 0.978 210 F HN 0.255 nan 8.300 nan 0.000 0.474 211 E N -0.635 119.789 120.200 0.374 0.000 2.110 211 E HA -0.193 4.162 4.350 0.008 0.000 0.193 211 E C 2.089 178.739 176.600 0.084 0.000 0.988 211 E CA 1.790 58.337 56.400 0.245 0.000 0.804 211 E CB -0.372 29.487 29.700 0.265 0.000 0.745 211 E HN 0.410 nan 8.360 nan 0.000 0.458 212 T N 1.506 116.101 114.554 0.069 0.000 2.708 212 T HA -0.132 4.223 4.350 0.008 0.000 0.266 212 T C 1.938 176.660 174.700 0.037 0.000 1.037 212 T CA 0.855 62.982 62.100 0.045 0.000 1.146 212 T CB -0.164 68.725 68.868 0.034 0.000 0.865 212 T HN 0.087 nan 8.240 nan 0.000 0.435 213 L N 0.537 121.750 121.223 -0.015 0.000 2.005 213 L HA -0.062 4.283 4.340 0.008 0.000 0.207 213 L C 2.709 179.625 176.870 0.076 0.000 1.072 213 L CA 0.975 55.827 54.840 0.020 0.000 0.744 213 L CB -0.686 41.284 42.059 -0.148 0.000 0.895 213 L HN 0.135 nan 8.230 nan 0.000 0.433 214 V N -0.116 119.720 119.914 -0.131 0.000 2.407 214 V HA -0.270 3.855 4.120 0.008 0.000 0.248 214 V C 2.289 178.366 176.094 -0.028 0.000 1.055 214 V CA 1.729 63.955 62.300 -0.123 0.000 1.049 214 V CB -0.481 31.194 31.823 -0.248 0.000 0.662 214 V HN 0.449 nan 8.190 nan 0.000 0.455 215 E N 0.016 120.216 120.200 0.000 0.000 2.268 215 E HA -0.087 4.267 4.350 0.008 0.000 0.195 215 E C 2.080 178.688 176.600 0.012 0.000 0.995 215 E CA 1.005 57.413 56.400 0.013 0.000 0.836 215 E CB -0.200 29.517 29.700 0.029 0.000 0.763 215 E HN 0.605 nan 8.360 nan 0.000 0.491 216 A N -0.156 122.692 122.820 0.047 0.000 2.238 216 A HA 0.252 4.577 4.320 0.008 0.000 0.208 216 A C 1.677 179.193 177.584 -0.112 0.000 1.177 216 A CA 0.881 52.940 52.037 0.037 0.000 0.804 216 A CB -0.026 19.089 19.000 0.193 0.000 0.823 216 A HN 0.336 nan 8.150 nan 0.000 0.482 217 G N -2.577 106.157 108.800 -0.109 0.000 2.201 217 G HA2 -0.232 3.733 3.960 0.008 0.000 0.212 217 G HA3 -0.232 3.733 3.960 0.008 0.000 0.212 217 G C 0.031 174.774 174.900 -0.260 0.000 0.994 217 G CA 0.004 44.979 45.100 -0.208 0.000 0.644 217 G HN 0.376 nan 8.290 nan 0.000 0.508 218 Y N 1.317 121.581 120.300 -0.059 0.000 2.314 218 Y HA 0.548 5.103 4.550 0.008 0.000 0.334 218 Y C 1.187 177.043 175.900 -0.073 0.000 1.266 218 Y CA 0.145 58.211 58.100 -0.058 0.000 1.391 218 Y CB 0.705 39.127 38.460 -0.064 0.000 1.306 218 Y HN 0.432 nan 8.280 nan 0.000 0.558 219 A N 4.401 127.290 122.820 0.114 0.000 2.477 219 A HA 0.153 4.478 4.320 0.008 0.000 0.246 219 A C -1.370 176.226 177.584 0.021 0.000 1.078 219 A CA -1.184 50.885 52.037 0.054 0.000 0.770 219 A CB -0.187 18.855 19.000 0.070 0.000 1.011 219 A HN 0.649 nan 8.150 nan 0.000 0.494 220 P HA -0.232 nan 4.420 nan 0.000 0.218 220 P C 1.036 178.406 177.300 0.117 0.000 1.148 220 P CA 1.635 64.744 63.100 0.016 0.000 0.822 220 P CB 0.100 31.890 31.700 0.150 0.000 0.784 221 E N -0.304 119.939 120.200 0.072 0.000 2.106 221 E HA -0.145 4.210 4.350 0.008 0.000 0.192 221 E C 1.862 178.527 176.600 0.107 0.000 0.984 221 E CA 1.133 57.541 56.400 0.014 0.000 0.806 221 E CB -0.963 28.732 29.700 -0.009 0.000 0.750 221 E HN 0.165 nan 8.360 nan 0.000 0.458 222 M N 1.247 120.948 119.600 0.168 0.000 2.132 222 M HA 0.034 4.518 4.480 0.008 0.000 0.263 222 M C 2.514 178.911 176.300 0.162 0.000 1.065 222 M CA 1.575 57.008 55.300 0.223 0.000 1.122 222 M CB -1.275 31.416 32.600 0.153 0.000 1.365 222 M HN 0.257 nan 8.290 nan 0.000 0.411 223 A N -0.940 121.907 122.820 0.046 0.000 1.933 223 A HA -0.223 4.101 4.320 0.008 0.000 0.218 223 A C 2.161 179.875 177.584 0.217 0.000 1.175 223 A CA 1.437 53.451 52.037 -0.037 0.000 0.628 223 A CB -1.110 17.578 19.000 -0.520 0.000 0.814 223 A HN 0.523 nan 8.150 nan 0.000 0.444 224 Y N -0.861 119.569 120.300 0.217 0.000 2.163 224 Y HA -0.168 4.387 4.550 0.008 0.000 0.288 224 Y C 1.982 177.954 175.900 0.121 0.000 1.136 224 Y CA 1.796 60.013 58.100 0.196 0.000 1.147 224 Y CB -0.410 38.053 38.460 0.006 0.000 0.987 224 Y HN 0.304 nan 8.280 nan 0.000 0.509 225 F N 0.517 120.614 119.950 0.246 0.000 2.102 225 F HA -0.220 4.311 4.527 0.008 0.000 0.298 225 F C 2.233 178.075 175.800 0.070 0.000 1.105 225 F CA 1.248 59.346 58.000 0.163 0.000 1.239 225 F CB -0.096 38.991 39.000 0.145 0.000 0.991 225 F HN 0.051 nan 8.300 nan 0.000 0.474 226 E N -1.033 119.312 120.200 0.241 0.000 2.427 226 E HA -0.066 4.289 4.350 0.008 0.000 0.196 226 E C 1.770 178.397 176.600 0.044 0.000 1.028 226 E CA 0.585 57.050 56.400 0.108 0.000 0.864 226 E CB -0.427 29.304 29.700 0.052 0.000 0.813 226 E HN 0.398 nan 8.360 nan 0.000 0.514 227 C N -0.475 118.845 119.300 0.034 0.000 3.188 227 C HA 0.264 4.729 4.460 0.008 0.000 0.315 227 C C 1.924 176.876 174.990 -0.064 0.000 1.285 227 C CA -0.313 58.710 59.018 0.009 0.000 1.729 227 C CB -0.017 27.773 27.740 0.084 0.000 2.257 227 C HN 0.289 nan 8.230 nan 0.000 0.645 228 L N -0.819 120.302 121.223 -0.169 0.000 2.658 228 L HA 0.374 4.719 4.340 0.008 0.000 0.201 228 L C 2.090 178.827 176.870 -0.223 0.000 1.050 228 L CA 1.369 56.049 54.840 -0.267 0.000 0.893 228 L CB -1.046 40.728 42.059 -0.475 0.000 1.503 228 L HN 0.241 nan 8.230 nan 0.000 0.485 229 H N 0.733 119.576 119.070 -0.380 0.000 2.353 229 H HA -0.112 4.449 4.556 0.008 0.000 0.298 229 H C 1.500 176.855 175.328 0.046 0.000 1.103 229 H CA 2.536 58.548 56.048 -0.061 0.000 1.293 229 H CB 0.259 30.164 29.762 0.238 0.000 1.372 229 H HN 0.502 nan 8.280 nan 0.000 0.501 230 E N -0.513 119.728 120.200 0.068 0.000 2.502 230 E HA -0.044 4.311 4.350 0.008 0.000 0.194 230 E C 1.700 178.276 176.600 -0.040 0.000 1.062 230 E CA 0.123 56.529 56.400 0.010 0.000 0.867 230 E CB 0.129 29.872 29.700 0.071 0.000 0.888 230 E HN 0.351 nan 8.360 nan 0.000 0.510 231 L N 1.622 122.809 121.223 -0.061 0.000 2.093 231 L HA -0.159 4.186 4.340 0.008 0.000 0.208 231 L C 2.167 179.000 176.870 -0.062 0.000 1.085 231 L CA 1.799 56.604 54.840 -0.058 0.000 0.755 231 L CB -0.251 41.767 42.059 -0.068 0.000 0.904 231 L HN -0.100 nan 8.230 nan 0.000 0.435 232 K N -0.721 119.627 120.400 -0.086 0.000 2.063 232 K HA -0.245 4.080 4.320 0.008 0.000 0.208 232 K C 2.139 178.705 176.600 -0.058 0.000 1.048 232 K CA 1.953 58.192 56.287 -0.079 0.000 0.928 232 K CB -0.381 32.059 32.500 -0.099 0.000 0.713 232 K HN 0.340 nan 8.250 nan 0.000 0.442 233 L N 1.253 122.442 121.223 -0.056 0.000 2.046 233 L HA -0.144 4.201 4.340 0.008 0.000 0.208 233 L C 1.889 178.751 176.870 -0.014 0.000 1.077 233 L CA 1.538 56.359 54.840 -0.032 0.000 0.747 233 L CB -0.376 41.667 42.059 -0.027 0.000 0.896 233 L HN 0.192 nan 8.230 nan 0.000 0.432 234 I N -1.235 119.326 120.570 -0.016 0.000 2.202 234 I HA -0.211 3.964 4.170 0.008 0.000 0.242 234 I C 2.417 178.541 176.117 0.011 0.000 1.091 234 I CA 1.242 62.540 61.300 -0.003 0.000 1.368 234 I CB -0.807 37.187 38.000 -0.011 0.000 1.058 234 I HN 0.038 nan 8.210 nan 0.000 0.410 235 V N 0.526 120.441 119.914 0.001 0.000 2.343 235 V HA -0.276 3.849 4.120 0.008 0.000 0.247 235 V C 2.089 178.210 176.094 0.045 0.000 1.051 235 V CA 1.910 64.220 62.300 0.017 0.000 1.036 235 V CB -0.729 31.086 31.823 -0.012 0.000 0.654 235 V HN 0.367 nan 8.190 nan 0.000 0.451 236 D N 0.155 120.562 120.400 0.012 0.000 2.117 236 D HA -0.129 4.516 4.640 0.008 0.000 0.197 236 D C 2.124 178.485 176.300 0.102 0.000 0.987 236 D CA 1.210 55.227 54.000 0.030 0.000 0.829 236 D CB -0.250 40.545 40.800 -0.009 0.000 0.961 236 D HN 0.338 nan 8.370 nan 0.000 0.460 237 L N -0.201 121.062 121.223 0.067 0.000 2.093 237 L HA -0.113 4.232 4.340 0.008 0.000 0.208 237 L C 2.526 179.446 176.870 0.083 0.000 1.085 237 L CA 0.775 55.656 54.840 0.069 0.000 0.755 237 L CB -0.240 41.847 42.059 0.047 0.000 0.904 237 L HN 0.046 nan 8.230 nan 0.000 0.435 238 M N -1.823 117.829 119.600 0.088 0.000 2.156 238 M HA -0.227 4.258 4.480 0.008 0.000 0.264 238 M C 2.370 178.735 176.300 0.108 0.000 1.067 238 M CA 1.726 57.076 55.300 0.084 0.000 1.131 238 M CB -0.442 32.202 32.600 0.074 0.000 1.368 238 M HN 0.167 nan 8.290 nan 0.000 0.416 239 Y N 1.422 121.725 120.300 0.005 0.000 2.224 239 Y HA -0.241 4.314 4.550 0.007 0.000 0.289 239 Y C 1.934 177.837 175.900 0.005 0.000 1.146 239 Y CA 1.904 60.006 58.100 0.004 0.000 1.182 239 Y CB -0.055 38.405 38.460 0.001 0.000 0.983 239 Y HN 0.261 nan 8.280 nan 0.000 0.524 240 E N -1.246 119.049 120.200 0.158 0.000 2.076 240 E HA 0.026 4.381 4.350 0.008 0.000 0.190 240 E C 1.644 178.238 176.600 -0.010 0.000 0.979 240 E CA 0.918 57.355 56.400 0.060 0.000 0.807 240 E CB -0.083 29.684 29.700 0.112 0.000 0.761 240 E HN 0.491 nan 8.360 nan 0.000 0.454 241 G N -0.161 108.644 108.800 0.009 0.000 4.008 241 G HA2 0.444 4.409 3.960 0.008 0.000 0.278 241 G HA3 0.444 4.409 3.960 0.008 0.000 0.278 241 G C 0.301 175.200 174.900 -0.002 0.000 1.021 241 G CA 0.043 45.139 45.100 -0.007 0.000 0.833 241 G HN 0.448 nan 8.290 nan 0.000 0.454 242 G N -0.060 108.745 108.800 0.008 0.000 2.756 242 G HA2 -0.186 3.779 3.960 0.008 0.000 0.678 242 G HA3 -0.186 3.779 3.960 0.008 0.000 0.678 242 G C 0.852 175.780 174.900 0.047 0.000 1.349 242 G CA -0.304 44.808 45.100 0.019 0.000 0.847 242 G HN 0.329 nan 8.290 nan 0.000 0.548 243 I N 0.873 121.477 120.570 0.057 0.000 2.142 243 I HA -0.185 3.989 4.170 0.008 0.000 0.240 243 I C 3.255 179.445 176.117 0.122 0.000 1.078 243 I CA 2.342 63.691 61.300 0.082 0.000 1.343 243 I CB -0.706 37.344 38.000 0.084 0.000 1.046 243 I HN 0.817 nan 8.210 nan 0.000 0.405 244 A N 1.067 123.964 122.820 0.130 0.000 1.883 244 A HA -0.315 4.009 4.320 0.008 0.000 0.217 244 A C 2.049 179.779 177.584 0.243 0.000 1.186 244 A CA 2.555 54.720 52.037 0.213 0.000 0.624 244 A CB -1.087 17.989 19.000 0.127 0.000 0.822 244 A HN 0.547 nan 8.150 nan 0.000 0.444 245 N N -0.692 118.064 118.700 0.094 0.000 2.104 245 N HA -0.209 4.536 4.740 0.008 0.000 0.190 245 N C 1.800 177.388 175.510 0.131 0.000 1.024 245 N CA 2.215 55.306 53.050 0.067 0.000 0.853 245 N CB -0.299 38.200 38.487 0.019 0.000 1.008 245 N HN 0.415 nan 8.380 nan 0.000 0.424 246 M N 0.428 120.094 119.600 0.110 0.000 2.086 246 M HA -0.100 4.384 4.480 0.008 0.000 0.261 246 M C 0.989 177.346 176.300 0.096 0.000 1.067 246 M CA 1.599 56.952 55.300 0.087 0.000 1.116 246 M CB -0.902 31.736 32.600 0.063 0.000 1.348 246 M HN 0.226 nan 8.290 nan 0.000 0.407 247 N N -0.204 118.572 118.700 0.126 0.000 2.289 247 N HA -0.154 4.591 4.740 0.008 0.000 0.184 247 N C 1.425 176.961 175.510 0.044 0.000 1.016 247 N CA 1.245 54.334 53.050 0.066 0.000 0.872 247 N CB -0.522 38.016 38.487 0.086 0.000 0.973 247 N HN 0.463 nan 8.380 nan 0.000 0.433 248 Y N 0.732 121.048 120.300 0.026 0.000 2.457 248 Y HA 0.089 4.644 4.550 0.008 0.000 0.292 248 Y C 2.349 178.255 175.900 0.011 0.000 1.125 248 Y CA 0.524 58.638 58.100 0.024 0.000 1.254 248 Y CB 0.118 38.594 38.460 0.026 0.000 1.012 248 Y HN -0.006 nan 8.280 nan 0.000 0.555 249 S N 0.066 115.851 115.700 0.142 0.000 2.446 249 S HA 0.087 4.562 4.470 0.008 0.000 0.225 249 S C 0.911 175.530 174.600 0.031 0.000 1.016 249 S CA 0.228 58.474 58.200 0.077 0.000 0.943 249 S CB -0.446 62.792 63.200 0.064 0.000 0.786 249 S HN 0.388 nan 8.310 nan 0.000 0.508 250 I N 0.368 120.945 120.570 0.010 0.000 2.934 250 I HA 0.499 4.674 4.170 0.008 0.000 0.315 250 I C 0.491 176.589 176.117 -0.032 0.000 0.997 250 I CA -1.084 60.206 61.300 -0.016 0.000 1.184 250 I CB 0.755 38.735 38.000 -0.033 0.000 1.400 250 I HN 0.053 nan 8.210 nan 0.000 0.549 251 S N 1.930 117.610 115.700 -0.034 0.000 2.584 251 S HA 0.124 4.599 4.470 0.008 0.000 0.270 251 S C 0.681 175.250 174.600 -0.052 0.000 1.346 251 S CA -0.423 57.755 58.200 -0.036 0.000 1.018 251 S CB 0.717 63.900 63.200 -0.028 0.000 0.899 251 S HN 0.763 nan 8.310 nan 0.000 0.542 252 N N 1.722 120.393 118.700 -0.048 0.000 2.223 252 N HA -0.116 4.629 4.740 0.008 0.000 0.185 252 N C 1.431 176.931 175.510 -0.016 0.000 1.016 252 N CA 0.905 53.926 53.050 -0.048 0.000 0.863 252 N CB -0.865 37.592 38.487 -0.049 0.000 0.983 252 N HN 0.718 nan 8.380 nan 0.000 0.429 253 N N 1.130 119.824 118.700 -0.011 0.000 2.142 253 N HA -0.031 4.714 4.740 0.008 0.000 0.186 253 N C 1.473 176.992 175.510 0.014 0.000 1.023 253 N CA 1.288 54.352 53.050 0.023 0.000 0.852 253 N CB -0.224 38.267 38.487 0.006 0.000 0.998 253 N HN 0.207 nan 8.380 nan 0.000 0.424 254 A N 0.646 123.446 122.820 -0.033 0.000 1.898 254 A HA -0.118 4.207 4.320 0.008 0.000 0.216 254 A C 2.144 179.646 177.584 -0.137 0.000 1.181 254 A CA 1.557 53.554 52.037 -0.066 0.000 0.620 254 A CB -0.658 18.305 19.000 -0.062 0.000 0.819 254 A HN 0.549 nan 8.150 nan 0.000 0.442 255 E N -1.571 118.526 120.200 -0.171 0.000 2.077 255 E HA -0.243 4.112 4.350 0.008 0.000 0.193 255 E C 1.855 178.127 176.600 -0.547 0.000 0.989 255 E CA 1.460 57.637 56.400 -0.371 0.000 0.800 255 E CB -0.336 29.187 29.700 -0.296 0.000 0.746 255 E HN 0.673 nan 8.360 nan 0.000 0.452 256 Y N 0.720 120.827 120.300 -0.321 0.000 2.181 256 Y HA -0.059 4.495 4.550 0.008 0.000 0.288 256 Y C 2.148 177.972 175.900 -0.127 0.000 1.146 256 Y CA 1.952 59.955 58.100 -0.163 0.000 1.164 256 Y CB -0.789 37.648 38.460 -0.040 0.000 0.982 256 Y HN 0.106 nan 8.280 nan 0.000 0.515 257 G N -0.117 108.592 108.800 -0.151 0.000 2.442 257 G HA2 -0.350 3.615 3.960 0.008 0.000 0.219 257 G HA3 -0.350 3.615 3.960 0.008 0.000 0.219 257 G C 1.596 176.367 174.900 -0.215 0.000 1.141 257 G CA 0.999 45.991 45.100 -0.180 0.000 0.763 257 G HN 0.561 nan 8.290 nan 0.000 0.554 258 E N -0.273 119.776 120.200 -0.252 0.000 2.058 258 E HA -0.186 4.168 4.350 0.008 0.000 0.194 258 E C 2.130 178.659 176.600 -0.119 0.000 0.997 258 E CA 0.936 57.210 56.400 -0.211 0.000 0.801 258 E CB -0.390 29.132 29.700 -0.296 0.000 0.746 258 E HN 0.700 nan 8.360 nan 0.000 0.450 259 Y N 0.004 120.215 120.300 -0.149 0.000 2.224 259 Y HA -0.200 4.355 4.550 0.008 0.000 0.289 259 Y C 2.512 178.287 175.900 -0.209 0.000 1.146 259 Y CA 0.615 58.621 58.100 -0.157 0.000 1.182 259 Y CB 0.088 38.457 38.460 -0.151 0.000 0.983 259 Y HN 0.002 nan 8.280 nan 0.000 0.524 260 V N -0.872 118.929 119.914 -0.189 0.000 2.283 260 V HA -0.222 3.902 4.120 0.008 0.000 0.243 260 V C 2.031 178.061 176.094 -0.107 0.000 1.039 260 V CA 2.319 64.491 62.300 -0.213 0.000 1.016 260 V CB -0.687 30.911 31.823 -0.376 0.000 0.650 260 V HN 0.387 nan 8.190 nan 0.000 0.449 261 T N -0.203 114.290 114.554 -0.101 0.000 3.009 261 T HA 0.078 4.433 4.350 0.008 0.000 0.258 261 T C 1.911 176.590 174.700 -0.035 0.000 1.063 261 T CA 0.931 62.996 62.100 -0.059 0.000 1.139 261 T CB -0.253 68.580 68.868 -0.059 0.000 0.890 261 T HN 0.563 nan 8.240 nan 0.000 0.471 262 G N 3.191 111.973 108.800 -0.030 0.000 2.529 262 G HA2 -0.208 3.757 3.960 0.008 0.000 0.219 262 G HA3 -0.208 3.757 3.960 0.008 0.000 0.219 262 G C -0.338 174.562 174.900 0.001 0.000 1.177 262 G CA 0.861 45.956 45.100 -0.009 0.000 0.773 262 G HN 0.424 nan 8.290 nan 0.000 0.573 263 P HA 0.008 nan 4.420 nan 0.000 0.226 263 P C 1.062 178.363 177.300 0.001 0.000 1.153 263 P CA 1.078 64.182 63.100 0.006 0.000 0.777 263 P CB 0.115 31.818 31.700 0.006 0.000 0.794 264 E N -0.383 119.814 120.200 -0.005 0.000 2.122 264 E HA -0.031 4.323 4.350 0.008 0.000 0.190 264 E C 2.051 178.650 176.600 -0.001 0.000 0.977 264 E CA 0.527 56.925 56.400 -0.004 0.000 0.820 264 E CB -0.282 29.413 29.700 -0.008 0.000 0.770 264 E HN 0.048 nan 8.360 nan 0.000 0.462 265 V N 1.509 121.421 119.914 -0.004 0.000 2.346 265 V HA -0.103 4.021 4.120 0.008 0.000 0.244 265 V C 1.093 177.187 176.094 -0.000 0.000 1.037 265 V CA 0.891 63.189 62.300 -0.003 0.000 1.029 265 V CB 0.028 31.846 31.823 -0.007 0.000 0.663 265 V HN 0.233 nan 8.190 nan 0.000 0.454 266 I N 3.019 123.590 120.570 0.001 0.000 2.257 266 I HA 0.242 4.417 4.170 0.008 0.000 0.290 266 I C 0.146 176.268 176.117 0.009 0.000 1.137 266 I CA -0.291 61.011 61.300 0.005 0.000 1.255 266 I CB -0.877 37.127 38.000 0.007 0.000 1.485 266 I HN 0.503 nan 8.210 nan 0.000 0.534 267 N N 3.611 122.316 118.700 0.009 0.000 2.566 267 N HA 0.469 5.213 4.740 0.008 0.000 0.299 267 N C 1.222 176.741 175.510 0.014 0.000 1.277 267 N CA -0.315 52.741 53.050 0.010 0.000 0.965 267 N CB 0.477 38.969 38.487 0.009 0.000 1.142 267 N HN 0.238 nan 8.380 nan 0.000 0.596 268 A N -0.546 122.282 122.820 0.013 0.000 1.940 268 A HA -0.202 4.123 4.320 0.008 0.000 0.219 268 A C 1.774 179.369 177.584 0.018 0.000 1.176 268 A CA 1.715 53.762 52.037 0.015 0.000 0.631 268 A CB -1.000 18.007 19.000 0.013 0.000 0.814 268 A HN 0.766 nan 8.150 nan 0.000 0.446 269 E N 0.098 120.308 120.200 0.016 0.000 2.072 269 E HA -0.066 4.288 4.350 0.008 0.000 0.191 269 E C 2.328 178.939 176.600 0.020 0.000 0.985 269 E CA 1.333 57.744 56.400 0.018 0.000 0.801 269 E CB -0.342 29.367 29.700 0.016 0.000 0.750 269 E HN 0.553 nan 8.360 nan 0.000 0.452 270 S N 0.465 116.175 115.700 0.017 0.000 2.368 270 S HA -0.146 4.329 4.470 0.008 0.000 0.225 270 S C 1.869 176.487 174.600 0.029 0.000 1.030 270 S CA 1.202 59.411 58.200 0.016 0.000 0.999 270 S CB -0.170 63.036 63.200 0.010 0.000 0.844 270 S HN 0.192 nan 8.310 nan 0.000 0.459 271 R N 1.100 121.620 120.500 0.034 0.000 2.092 271 R HA 0.043 4.388 4.340 0.008 0.000 0.231 271 R C 2.582 178.914 176.300 0.053 0.000 1.119 271 R CA 1.181 57.310 56.100 0.049 0.000 0.970 271 R CB -0.466 29.857 30.300 0.038 0.000 0.864 271 R HN 0.404 nan 8.270 nan 0.000 0.440 272 A N 1.125 123.968 122.820 0.040 0.000 1.933 272 A HA -0.087 4.237 4.320 0.008 0.000 0.218 272 A C 2.327 179.940 177.584 0.048 0.000 1.175 272 A CA 1.609 53.670 52.037 0.039 0.000 0.628 272 A CB -0.563 18.455 19.000 0.029 0.000 0.814 272 A HN 0.391 nan 8.150 nan 0.000 0.444 273 A N -0.687 122.159 122.820 0.044 0.000 1.969 273 A HA -0.066 4.258 4.320 0.008 0.000 0.218 273 A C 2.225 179.850 177.584 0.068 0.000 1.169 273 A CA 1.648 53.711 52.037 0.043 0.000 0.635 273 A CB -0.493 18.520 19.000 0.022 0.000 0.810 273 A HN 0.530 nan 8.150 nan 0.000 0.445 274 M N -1.688 117.970 119.600 0.097 0.000 2.132 274 M HA -0.117 4.368 4.480 0.008 0.000 0.263 274 M C 2.418 178.881 176.300 0.272 0.000 1.065 274 M CA 1.542 56.968 55.300 0.210 0.000 1.122 274 M CB -0.237 32.522 32.600 0.265 0.000 1.365 274 M HN 0.335 nan 8.290 nan 0.000 0.411 275 R N 0.443 121.029 120.500 0.143 0.000 2.073 275 R HA -0.158 4.186 4.340 0.008 0.000 0.234 275 R C 1.901 178.254 176.300 0.088 0.000 1.134 275 R CA 1.932 58.083 56.100 0.084 0.000 0.952 275 R CB -0.364 29.963 30.300 0.045 0.000 0.850 275 R HN 0.325 nan 8.270 nan 0.000 0.433 276 N N -0.105 118.645 118.700 0.083 0.000 2.120 276 N HA -0.142 4.603 4.740 0.008 0.000 0.188 276 N C 1.477 177.043 175.510 0.094 0.000 1.024 276 N CA 1.642 54.736 53.050 0.074 0.000 0.852 276 N CB -0.139 38.383 38.487 0.058 0.000 1.003 276 N HN 0.274 nan 8.380 nan 0.000 0.424 277 A N 0.223 123.111 122.820 0.114 0.000 1.902 277 A HA -0.076 4.248 4.320 0.008 0.000 0.217 277 A C 2.130 179.822 177.584 0.179 0.000 1.181 277 A CA 1.264 53.369 52.037 0.113 0.000 0.623 277 A CB -0.896 18.138 19.000 0.056 0.000 0.818 277 A HN 0.413 nan 8.150 nan 0.000 0.443 278 L N 0.101 121.481 121.223 0.262 0.000 2.017 278 L HA -0.129 4.215 4.340 0.008 0.000 0.208 278 L C 2.286 179.225 176.870 0.114 0.000 1.073 278 L CA 2.704 57.665 54.840 0.202 0.000 0.745 278 L CB -0.588 41.456 42.059 -0.025 0.000 0.894 278 L HN 0.468 nan 8.230 nan 0.000 0.432 279 K N -0.559 119.894 120.400 0.088 0.000 2.057 279 K HA -0.249 4.075 4.320 0.008 0.000 0.207 279 K C 2.441 179.097 176.600 0.094 0.000 1.049 279 K CA 1.569 57.901 56.287 0.074 0.000 0.931 279 K CB -0.228 32.306 32.500 0.057 0.000 0.714 279 K HN 0.305 nan 8.250 nan 0.000 0.440 280 R N 0.545 121.109 120.500 0.106 0.000 2.120 280 R HA -0.085 4.260 4.340 0.008 0.000 0.234 280 R C 2.142 178.534 176.300 0.153 0.000 1.123 280 R CA 1.404 57.575 56.100 0.119 0.000 0.975 280 R CB -0.148 30.228 30.300 0.127 0.000 0.866 280 R HN 0.268 nan 8.270 nan 0.000 0.446 281 I N 0.372 121.043 120.570 0.168 0.000 2.233 281 I HA -0.238 3.937 4.170 0.008 0.000 0.243 281 I C 2.299 178.561 176.117 0.242 0.000 1.093 281 I CA 1.199 62.624 61.300 0.210 0.000 1.380 281 I CB -0.172 37.943 38.000 0.190 0.000 1.067 281 I HN 0.265 nan 8.210 nan 0.000 0.413 282 Q N 0.336 120.252 119.800 0.193 0.000 2.170 282 Q HA -0.216 4.129 4.340 0.008 0.000 0.203 282 Q C 0.934 177.032 176.000 0.164 0.000 0.976 282 Q CA 1.267 57.183 55.803 0.187 0.000 0.858 282 Q CB -0.079 28.728 28.738 0.115 0.000 0.907 282 Q HN 0.442 nan 8.270 nan 0.000 0.433 283 D N -1.089 119.387 120.400 0.126 0.000 2.328 283 D HA 0.086 4.731 4.640 0.008 0.000 0.226 283 D C 0.898 177.248 176.300 0.083 0.000 1.066 283 D CA 0.739 54.792 54.000 0.090 0.000 0.861 283 D CB 0.304 41.142 40.800 0.064 0.000 0.912 283 D HN 0.386 nan 8.370 nan 0.000 0.521 284 G N 1.063 109.925 108.800 0.103 0.000 2.168 284 G HA2 -0.354 3.611 3.960 0.008 0.000 0.263 284 G HA3 -0.354 3.611 3.960 0.008 0.000 0.263 284 G C 1.156 176.003 174.900 -0.088 0.000 0.977 284 G CA 0.432 45.507 45.100 -0.041 0.000 0.659 284 G HN 0.279 nan 8.290 nan 0.000 0.533 285 E N -0.853 119.347 120.200 -0.001 0.000 2.107 285 E HA -0.056 4.299 4.350 0.008 0.000 0.191 285 E C 1.872 178.473 176.600 0.001 0.000 0.982 285 E CA 1.316 57.720 56.400 0.007 0.000 0.809 285 E CB -0.227 29.500 29.700 0.045 0.000 0.756 285 E HN 0.756 nan 8.360 nan 0.000 0.459 286 Y N 1.512 121.792 120.300 -0.032 0.000 2.200 286 Y HA -0.158 4.397 4.550 0.007 0.000 0.290 286 Y C 2.287 178.198 175.900 0.018 0.000 1.137 286 Y CA 1.667 59.767 58.100 -0.000 0.000 1.163 286 Y CB -0.259 38.209 38.460 0.012 0.000 0.988 286 Y HN 0.001 nan 8.280 nan 0.000 0.518 287 A N 0.744 123.422 122.820 -0.238 0.000 1.908 287 A HA -0.253 4.071 4.320 0.008 0.000 0.218 287 A C 2.310 179.818 177.584 -0.126 0.000 1.181 287 A CA 2.050 53.955 52.037 -0.220 0.000 0.627 287 A CB -0.826 17.603 19.000 -0.952 0.000 0.818 287 A HN 0.558 nan 8.150 nan 0.000 0.445 288 K N -0.919 119.386 120.400 -0.158 0.000 2.057 288 K HA -0.123 4.202 4.320 0.008 0.000 0.207 288 K C 2.092 178.628 176.600 -0.107 0.000 1.049 288 K CA 1.708 57.937 56.287 -0.097 0.000 0.931 288 K CB -0.258 32.200 32.500 -0.071 0.000 0.714 288 K HN 0.519 nan 8.250 nan 0.000 0.440 289 M N -0.304 119.206 119.600 -0.150 0.000 2.108 289 M HA -0.166 4.319 4.480 0.008 0.000 0.261 289 M C 2.052 178.272 176.300 -0.133 0.000 1.066 289 M CA 1.537 56.756 55.300 -0.134 0.000 1.107 289 M CB -0.333 32.186 32.600 -0.136 0.000 1.356 289 M HN 0.162 nan 8.290 nan 0.000 0.406 290 F N 1.098 120.807 119.950 -0.402 0.000 2.128 290 F HA -0.088 4.443 4.527 0.007 0.000 0.295 290 F C 1.945 177.642 175.800 -0.173 0.000 1.100 290 F CA 1.279 59.089 58.000 -0.318 0.000 1.260 290 F CB -0.334 38.394 39.000 -0.453 0.000 1.009 290 F HN -0.037 nan 8.300 nan 0.000 0.476 291 I N 0.173 120.610 120.570 -0.220 0.000 2.208 291 I HA -0.345 3.830 4.170 0.008 0.000 0.245 291 I C 2.474 178.435 176.117 -0.261 0.000 1.097 291 I CA 1.947 63.105 61.300 -0.238 0.000 1.363 291 I CB -0.916 37.067 38.000 -0.029 0.000 1.051 291 I HN 0.300 nan 8.210 nan 0.000 0.413 292 T N -1.955 112.486 114.554 -0.188 0.000 2.867 292 T HA -0.178 4.177 4.350 0.008 0.000 0.268 292 T C 1.676 176.250 174.700 -0.210 0.000 1.057 292 T CA 1.287 63.292 62.100 -0.158 0.000 1.136 292 T CB -0.230 68.579 68.868 -0.099 0.000 0.874 292 T HN 0.254 nan 8.240 nan 0.000 0.466 293 E N 2.054 122.101 120.200 -0.255 0.000 2.051 293 E HA 0.030 4.385 4.350 0.008 0.000 0.192 293 E C 2.417 178.704 176.600 -0.521 0.000 0.991 293 E CA 1.726 57.969 56.400 -0.262 0.000 0.799 293 E CB -1.164 28.451 29.700 -0.143 0.000 0.748 293 E HN 0.557 nan 8.360 nan 0.000 0.449 294 G N 0.112 108.469 108.800 -0.737 0.000 2.418 294 G HA2 -0.211 3.754 3.960 0.008 0.000 0.217 294 G HA3 -0.211 3.754 3.960 0.008 0.000 0.217 294 G C 1.694 176.261 174.900 -0.554 0.000 1.158 294 G CA 0.992 45.513 45.100 -0.965 0.000 0.771 294 G HN 0.446 nan 8.290 nan 0.000 0.545 295 A N 0.771 123.392 122.820 -0.330 0.000 2.015 295 A HA 0.408 4.733 4.320 0.008 0.000 0.219 295 A C 2.455 179.947 177.584 -0.154 0.000 1.163 295 A CA 1.834 53.765 52.037 -0.177 0.000 0.646 295 A CB -0.341 18.586 19.000 -0.122 0.000 0.806 295 A HN 0.776 nan 8.150 nan 0.000 0.448 296 A N -1.274 121.434 122.820 -0.187 0.000 2.337 296 A HA 0.343 4.667 4.320 0.008 0.000 0.227 296 A C 0.752 178.270 177.584 -0.110 0.000 1.259 296 A CA 0.457 52.422 52.037 -0.119 0.000 0.870 296 A CB -0.621 18.322 19.000 -0.095 0.000 0.927 296 A HN 0.594 nan 8.150 nan 0.000 0.497 297 N N -1.103 117.483 118.700 -0.190 0.000 2.756 297 N HA -0.251 4.494 4.740 0.008 0.000 0.248 297 N C -0.698 174.863 175.510 0.085 0.000 1.062 297 N CA 0.999 54.004 53.050 -0.076 0.000 0.696 297 N CB -2.453 36.069 38.487 0.058 0.000 0.946 297 N HN 0.603 nan 8.380 nan 0.000 0.548 298 Y N -4.609 115.691 120.300 0.001 0.000 3.168 298 Y HA -0.278 4.276 4.550 0.007 0.000 0.207 298 Y C -0.921 174.990 175.900 0.019 0.000 1.280 298 Y CA 0.444 58.553 58.100 0.015 0.000 1.235 298 Y CB -1.984 36.495 38.460 0.031 0.000 1.370 298 Y HN 0.353 nan 8.280 nan 0.000 0.537 299 P HA -0.218 nan 4.420 nan 0.000 0.216 299 P C 1.544 178.861 177.300 0.029 0.000 1.153 299 P CA 2.243 65.373 63.100 0.049 0.000 0.848 299 P CB 0.109 31.814 31.700 0.009 0.000 0.787 300 S N -0.790 114.938 115.700 0.048 0.000 2.377 300 S HA -0.031 4.443 4.470 0.008 0.000 0.223 300 S C 2.262 176.923 174.600 0.101 0.000 1.030 300 S CA 0.657 58.851 58.200 -0.009 0.000 0.970 300 S CB -1.366 61.888 63.200 0.090 0.000 0.830 300 S HN -0.029 nan 8.310 nan 0.000 0.473 301 M N 1.488 121.247 119.600 0.265 0.000 2.108 301 M HA -0.102 4.382 4.480 0.008 0.000 0.261 301 M C 2.427 178.836 176.300 0.181 0.000 1.066 301 M CA 1.797 57.282 55.300 0.309 0.000 1.107 301 M CB -1.247 31.530 32.600 0.295 0.000 1.356 301 M HN 0.394 nan 8.290 nan 0.000 0.406 302 T N 0.891 115.518 114.554 0.121 0.000 2.720 302 T HA -0.139 4.215 4.350 0.008 0.000 0.268 302 T C 1.881 176.595 174.700 0.023 0.000 1.037 302 T CA 1.681 63.818 62.100 0.061 0.000 1.144 302 T CB -0.318 68.583 68.868 0.056 0.000 0.864 302 T HN 0.525 nan 8.240 nan 0.000 0.444 303 A N 0.167 122.966 122.820 -0.036 0.000 1.873 303 A HA -0.026 4.298 4.320 0.008 0.000 0.215 303 A C 2.046 179.582 177.584 -0.080 0.000 1.186 303 A CA 1.218 53.190 52.037 -0.108 0.000 0.616 303 A CB -1.056 17.807 19.000 -0.229 0.000 0.823 303 A HN 0.624 nan 8.150 nan 0.000 0.442 304 Y N -0.239 120.079 120.300 0.030 0.000 2.224 304 Y HA -0.231 4.323 4.550 0.008 0.000 0.289 304 Y C 2.782 178.690 175.900 0.013 0.000 1.146 304 Y CA 1.638 59.752 58.100 0.024 0.000 1.182 304 Y CB -0.164 38.312 38.460 0.027 0.000 0.983 304 Y HN 0.224 nan 8.280 nan 0.000 0.524 305 R N -0.153 120.443 120.500 0.160 0.000 2.073 305 R HA -0.169 4.175 4.340 0.008 0.000 0.234 305 R C 2.397 178.729 176.300 0.053 0.000 1.134 305 R CA 1.503 57.652 56.100 0.081 0.000 0.952 305 R CB -0.331 29.998 30.300 0.048 0.000 0.850 305 R HN 0.269 nan 8.270 nan 0.000 0.433 306 R N 0.891 121.415 120.500 0.040 0.000 2.083 306 R HA -0.142 4.203 4.340 0.008 0.000 0.237 306 R C 1.593 177.913 176.300 0.033 0.000 1.137 306 R CA 1.889 58.002 56.100 0.023 0.000 0.951 306 R CB -0.180 30.124 30.300 0.006 0.000 0.851 306 R HN 0.226 nan 8.270 nan 0.000 0.434 307 N N 0.807 119.536 118.700 0.049 0.000 2.188 307 N HA -0.138 4.607 4.740 0.008 0.000 0.184 307 N C 1.351 176.919 175.510 0.096 0.000 1.018 307 N CA 1.131 54.221 53.050 0.067 0.000 0.858 307 N CB -0.536 38.000 38.487 0.082 0.000 0.989 307 N HN 0.295 nan 8.380 nan 0.000 0.426 308 N N 1.178 119.933 118.700 0.093 0.000 2.188 308 N HA -0.008 4.736 4.740 0.008 0.000 0.184 308 N C 1.622 177.165 175.510 0.056 0.000 1.018 308 N CA 0.967 54.059 53.050 0.071 0.000 0.858 308 N CB -0.337 38.164 38.487 0.024 0.000 0.989 308 N HN 0.221 nan 8.380 nan 0.000 0.426 309 A N 0.556 123.398 122.820 0.036 0.000 1.972 309 A HA 0.040 4.364 4.320 0.008 0.000 0.219 309 A C 2.083 179.681 177.584 0.024 0.000 1.169 309 A CA 1.777 53.824 52.037 0.017 0.000 0.635 309 A CB -0.530 18.475 19.000 0.007 0.000 0.810 309 A HN 0.298 nan 8.150 nan 0.000 0.446 310 A N -1.734 121.108 122.820 0.036 0.000 2.251 310 A HA 0.115 4.439 4.320 0.008 0.000 0.209 310 A C 1.016 178.619 177.584 0.032 0.000 1.187 310 A CA -0.155 51.896 52.037 0.023 0.000 0.823 310 A CB -0.568 18.439 19.000 0.011 0.000 0.846 310 A HN 0.607 nan 8.150 nan 0.000 0.486 311 H N 1.454 120.504 119.070 -0.034 0.000 2.928 311 H HA 0.057 4.617 4.556 0.008 0.000 0.338 311 H C -1.440 173.841 175.328 -0.079 0.000 1.047 311 H CA -1.001 55.017 56.048 -0.050 0.000 1.435 311 H CB 1.197 30.912 29.762 -0.079 0.000 1.428 311 H HN 0.115 nan 8.280 nan 0.000 0.590 312 P HA -0.190 nan 4.420 nan 0.000 0.218 312 P C 1.792 179.094 177.300 0.005 0.000 1.146 312 P CA 1.030 64.141 63.100 0.018 0.000 0.813 312 P CB 0.256 32.019 31.700 0.105 0.000 0.778 313 I N -0.310 120.165 120.570 -0.159 0.000 2.493 313 I HA -0.158 4.017 4.170 0.008 0.000 0.254 313 I C 2.107 178.116 176.117 -0.179 0.000 1.160 313 I CA 1.313 62.229 61.300 -0.641 0.000 1.445 313 I CB -0.079 37.296 38.000 -1.042 0.000 1.086 313 I HN -0.175 nan 8.210 nan 0.000 0.433 314 E N 0.474 120.623 120.200 -0.085 0.000 2.112 314 E HA -0.202 4.153 4.350 0.008 0.000 0.190 314 E C 2.057 178.609 176.600 -0.080 0.000 0.979 314 E CA 0.988 57.349 56.400 -0.064 0.000 0.814 314 E CB -0.148 29.533 29.700 -0.032 0.000 0.762 314 E HN 0.682 nan 8.360 nan 0.000 0.460 315 Q N 0.411 120.177 119.800 -0.058 0.000 1.990 315 Q HA -0.120 4.225 4.340 0.008 0.000 0.200 315 Q C 2.282 178.217 176.000 -0.107 0.000 0.980 315 Q CA 1.129 56.895 55.803 -0.062 0.000 0.832 315 Q CB -0.253 28.469 28.738 -0.026 0.000 0.897 315 Q HN 0.138 nan 8.270 nan 0.000 0.427 316 I N 1.219 121.729 120.570 -0.099 0.000 2.394 316 I HA -0.087 4.087 4.170 0.008 0.000 0.251 316 I C 1.956 177.813 176.117 -0.435 0.000 1.136 316 I CA 1.356 62.552 61.300 -0.173 0.000 1.425 316 I CB -0.628 37.349 38.000 -0.038 0.000 1.079 316 I HN 0.197 nan 8.210 nan 0.000 0.425 317 G N -0.354 108.143 108.800 -0.506 0.000 2.421 317 G HA2 -0.321 3.643 3.960 0.008 0.000 0.216 317 G HA3 -0.321 3.643 3.960 0.008 0.000 0.216 317 G C 1.601 176.197 174.900 -0.506 0.000 1.171 317 G CA 0.882 45.459 45.100 -0.872 0.000 0.775 317 G HN 0.522 nan 8.290 nan 0.000 0.543 318 E N 0.258 120.291 120.200 -0.277 0.000 2.077 318 E HA -0.139 4.216 4.350 0.008 0.000 0.193 318 E C 2.413 178.889 176.600 -0.207 0.000 0.989 318 E CA 1.029 57.315 56.400 -0.191 0.000 0.800 318 E CB -0.081 29.543 29.700 -0.126 0.000 0.746 318 E HN 0.373 nan 8.360 nan 0.000 0.452 319 K N 0.167 120.433 120.400 -0.224 0.000 2.002 319 K HA -0.150 4.174 4.320 0.008 0.000 0.209 319 K C 2.328 178.790 176.600 -0.229 0.000 1.048 319 K CA 1.405 57.576 56.287 -0.193 0.000 0.930 319 K CB -0.199 32.198 32.500 -0.171 0.000 0.714 319 K HN 0.218 nan 8.250 nan 0.000 0.438 320 L N 0.529 121.542 121.223 -0.351 0.000 2.046 320 L HA -0.170 4.174 4.340 0.008 0.000 0.208 320 L C 2.549 179.252 176.870 -0.278 0.000 1.077 320 L CA 1.221 55.844 54.840 -0.361 0.000 0.747 320 L CB -0.403 41.266 42.059 -0.650 0.000 0.896 320 L HN 0.165 nan 8.230 nan 0.000 0.432 321 R N 0.036 120.367 120.500 -0.282 0.000 2.120 321 R HA -0.125 4.220 4.340 0.008 0.000 0.234 321 R C 2.388 178.562 176.300 -0.210 0.000 1.123 321 R CA 1.225 57.211 56.100 -0.190 0.000 0.975 321 R CB -0.470 29.756 30.300 -0.124 0.000 0.866 321 R HN 0.354 nan 8.270 nan 0.000 0.446 322 A N 0.913 123.622 122.820 -0.185 0.000 2.019 322 A HA -0.134 4.190 4.320 0.008 0.000 0.219 322 A C 2.028 179.509 177.584 -0.172 0.000 1.164 322 A CA 1.235 53.177 52.037 -0.158 0.000 0.644 322 A CB -0.342 18.583 19.000 -0.125 0.000 0.805 322 A HN 0.209 nan 8.150 nan 0.000 0.449 323 M N -1.340 118.152 119.600 -0.179 0.000 2.562 323 M HA 0.141 4.625 4.480 0.008 0.000 0.257 323 M C 0.130 176.265 176.300 -0.275 0.000 1.099 323 M CA 0.737 55.943 55.300 -0.158 0.000 1.099 323 M CB -0.056 32.490 32.600 -0.091 0.000 1.427 323 M HN 0.265 nan 8.290 nan 0.000 0.489 324 M N 1.468 120.792 119.600 -0.459 0.000 2.268 324 M HA 0.211 4.695 4.480 0.008 0.000 0.340 324 M C -1.619 174.087 176.300 -0.991 0.000 1.099 324 M CA -1.612 53.047 55.300 -1.068 0.000 1.053 324 M CB 0.840 32.779 32.600 -1.102 0.000 1.284 324 M HN -0.214 nan 8.290 nan 0.000 0.410 325 P HA -0.189 nan 4.420 nan 0.000 0.217 325 P C 0.926 178.124 177.300 -0.171 0.000 1.148 325 P CA 1.841 64.777 63.100 -0.272 0.000 0.828 325 P CB -0.209 31.441 31.700 -0.083 0.000 0.783 326 W N 0.248 121.572 121.300 0.040 0.000 2.468 326 W HA 0.090 4.754 4.660 0.007 0.000 0.262 326 W C 1.117 177.660 176.519 0.040 0.000 1.241 326 W CA -0.374 56.994 57.345 0.038 0.000 1.232 326 W CB -1.761 27.725 29.460 0.043 0.000 1.124 326 W HN -0.200 nan 8.180 nan 0.000 0.597 327 I N 0.000 120.435 120.570 -0.225 0.000 2.984 327 I HA 0.000 4.175 4.170 0.008 0.000 0.288 327 I CA 0.000 61.272 61.300 -0.046 0.000 1.566 327 I CB 0.000 37.922 38.000 -0.130 0.000 1.214 327 I HN 0.000 nan 8.210 nan 0.000 0.494