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 1vsv_1_D DATA FIRST_RESID 2 DATA SEQUENCE TATLGINGFG RIGRLVLRAC MERNDITVVA INDPFMDVEY MAYLLKYDSV DATA SEQUENCE HGNFNGTVEV SGKDLCINGK VVKVFQAKDP AEIPWGASGA QIVCESTGVF DATA SEQUENCE TTEEKASLHL KGGAKKVIIS APPKDNVPMY VMGVNNTEYD PSKFNVISNA DATA SEQUENCE SCTTNCLAPL AKIINDKFGI VEGLMTTVHS LTANQLTVDG PSKGGKDWRA DATA SEQUENCE GRCAGNNIIP ASTGAAKAVG KVIPALNGKL TGMAIRVPTP DVSVVDLTCK DATA SEQUENCE LAKPASIEEI YQAVKEASNG PMKGIMGYTS DDVVSTDFIG CKYSSIFDKN DATA SEQUENCE ACIALNDSFV KLISWYDNES GYSNRLVDLA VYVASRGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.694 174.700 -0.010 0.000 1.109 2 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 3 A N 2.852 125.662 122.820 -0.017 0.000 2.407 3 A HA 0.705 5.025 4.320 -0.000 0.000 0.248 3 A C 0.773 178.346 177.584 -0.018 0.000 1.082 3 A CA -0.203 51.819 52.037 -0.023 0.000 0.785 3 A CB 0.067 19.046 19.000 -0.035 0.000 1.020 3 A HN 0.958 nan 8.150 nan 0.000 0.489 4 T N 0.040 114.581 114.554 -0.022 0.000 2.829 4 T HA 0.603 4.953 4.350 -0.000 0.000 0.280 4 T C -0.663 174.011 174.700 -0.043 0.000 0.999 4 T CA -0.623 61.468 62.100 -0.014 0.000 0.983 4 T CB 1.134 70.006 68.868 0.006 0.000 0.968 4 T HN 0.701 nan 8.240 nan 0.000 0.446 5 L N 2.175 123.374 121.223 -0.039 0.000 2.346 5 L HA 0.865 5.205 4.340 -0.000 0.000 0.274 5 L C 0.041 176.860 176.870 -0.085 0.000 1.007 5 L CA -0.180 54.609 54.840 -0.086 0.000 0.818 5 L CB 1.799 43.821 42.059 -0.061 0.000 1.284 5 L HN 1.060 nan 8.230 nan 0.000 0.424 6 G N 4.885 113.537 108.800 -0.246 0.000 2.452 6 G HA2 0.660 4.620 3.960 -0.000 0.000 0.324 6 G HA3 0.660 4.620 3.960 -0.000 0.000 0.324 6 G C -1.276 173.437 174.900 -0.312 0.000 1.214 6 G CA -0.476 44.450 45.100 -0.290 0.000 0.947 6 G HN 0.569 nan 8.290 nan 0.000 0.478 7 I N 1.635 122.239 120.570 0.057 0.000 2.389 7 I HA 0.246 4.416 4.170 -0.000 0.000 0.288 7 I C -0.703 175.625 176.117 0.352 0.000 0.999 7 I CA -0.913 60.472 61.300 0.141 0.000 1.129 7 I CB 2.194 40.333 38.000 0.232 0.000 1.288 7 I HN 0.308 nan 8.210 nan 0.000 0.444 8 N N 4.572 123.449 118.700 0.295 0.000 2.444 8 N HA 0.602 5.342 4.740 -0.000 0.000 0.262 8 N C -0.276 175.448 175.510 0.355 0.000 0.974 8 N CA 0.090 53.401 53.050 0.436 0.000 0.933 8 N CB 1.479 40.295 38.487 0.548 0.000 1.137 8 N HN 0.846 nan 8.380 nan 0.000 0.498 9 G N 3.049 112.062 108.800 0.355 0.000 2.897 9 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.436 9 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.436 9 G C -0.705 174.386 174.900 0.319 0.000 1.079 9 G CA -0.730 44.554 45.100 0.307 0.000 1.090 9 G HN 0.510 nan 8.290 nan 0.000 0.480 10 F N 3.664 123.690 119.950 0.126 0.000 2.660 10 F HA 0.530 5.057 4.527 -0.000 0.000 0.342 10 F C 1.136 176.967 175.800 0.052 0.000 1.195 10 F CA -0.076 57.973 58.000 0.082 0.000 1.300 10 F CB -0.171 38.869 39.000 0.066 0.000 1.616 10 F HN 0.574 nan 8.300 nan 0.000 0.592 11 G N 1.497 110.293 108.800 -0.007 0.000 2.773 11 G HA2 0.159 4.119 3.960 -0.000 0.000 0.186 11 G HA3 0.159 4.119 3.960 -0.000 0.000 0.186 11 G C 1.049 175.872 174.900 -0.128 0.000 1.411 11 G CA -0.388 44.675 45.100 -0.062 0.000 1.054 11 G HN 0.142 nan 8.290 nan 0.000 0.579 12 R N -0.644 119.822 120.500 -0.056 0.000 2.080 12 R HA -0.048 4.292 4.340 -0.000 0.000 0.236 12 R C 2.431 178.716 176.300 -0.025 0.000 1.137 12 R CA 0.897 56.978 56.100 -0.032 0.000 0.943 12 R CB -1.000 29.310 30.300 0.017 0.000 0.846 12 R HN 0.395 nan 8.270 nan 0.000 0.431 13 I N -0.002 120.578 120.570 0.015 0.000 2.202 13 I HA -0.089 4.081 4.170 -0.000 0.000 0.242 13 I C 2.433 178.567 176.117 0.027 0.000 1.091 13 I CA 1.462 62.799 61.300 0.062 0.000 1.368 13 I CB -1.856 36.222 38.000 0.130 0.000 1.058 13 I HN 0.212 nan 8.210 nan 0.000 0.410 14 G N 1.219 110.025 108.800 0.011 0.000 2.446 14 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 14 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 14 G C 1.866 176.703 174.900 -0.106 0.000 1.168 14 G CA 0.467 45.587 45.100 0.034 0.000 0.771 14 G HN 0.337 nan 8.290 nan 0.000 0.551 15 R N -0.306 119.942 120.500 -0.420 0.000 2.092 15 R HA 0.168 4.508 4.340 -0.000 0.000 0.231 15 R C 2.566 178.755 176.300 -0.185 0.000 1.119 15 R CA 0.536 56.291 56.100 -0.574 0.000 0.970 15 R CB -0.413 29.435 30.300 -0.754 0.000 0.864 15 R HN 0.324 nan 8.270 nan 0.000 0.440 16 L N 0.406 121.556 121.223 -0.120 0.000 2.217 16 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 16 L C 2.239 179.093 176.870 -0.027 0.000 1.107 16 L CA 0.552 55.343 54.840 -0.081 0.000 0.783 16 L CB -0.105 41.889 42.059 -0.110 0.000 0.919 16 L HN 0.019 nan 8.230 nan 0.000 0.442 17 V N 0.082 119.997 119.914 0.001 0.000 2.358 17 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 17 V C 2.281 178.406 176.094 0.051 0.000 1.047 17 V CA 1.548 63.862 62.300 0.023 0.000 1.035 17 V CB -0.086 31.760 31.823 0.038 0.000 0.658 17 V HN 0.373 nan 8.190 nan 0.000 0.452 18 L N -0.299 120.979 121.223 0.091 0.000 2.056 18 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 18 L C 2.794 179.751 176.870 0.145 0.000 1.078 18 L CA 1.667 56.592 54.840 0.140 0.000 0.749 18 L CB -0.301 41.905 42.059 0.245 0.000 0.901 18 L HN 0.196 nan 8.230 nan 0.000 0.433 19 R N -0.334 120.250 120.500 0.141 0.000 2.096 19 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 19 R C 2.287 178.644 176.300 0.095 0.000 1.127 19 R CA 1.312 57.532 56.100 0.199 0.000 0.968 19 R CB -0.525 29.860 30.300 0.142 0.000 0.861 19 R HN 0.528 nan 8.270 nan 0.000 0.440 20 A N 0.528 123.372 122.820 0.039 0.000 1.898 20 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 20 A C 2.413 180.008 177.584 0.018 0.000 1.181 20 A CA 1.309 53.350 52.037 0.006 0.000 0.620 20 A CB -0.738 18.252 19.000 -0.016 0.000 0.819 20 A HN 0.432 nan 8.150 nan 0.000 0.442 21 C N -0.786 118.537 119.300 0.037 0.000 2.429 21 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 21 C C 2.792 177.812 174.990 0.050 0.000 1.262 21 C CA 1.244 60.284 59.018 0.036 0.000 1.733 21 C CB -1.030 26.737 27.740 0.044 0.000 2.010 21 C HN 0.568 nan 8.230 nan 0.000 0.483 22 M N 0.621 120.276 119.600 0.091 0.000 2.346 22 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 22 M C 1.688 178.014 176.300 0.043 0.000 1.064 22 M CA 1.431 56.795 55.300 0.107 0.000 1.083 22 M CB -1.191 31.548 32.600 0.232 0.000 1.399 22 M HN 0.546 nan 8.290 nan 0.000 0.435 23 E N -0.317 119.893 120.200 0.017 0.000 2.479 23 E HA 0.069 4.419 4.350 -0.000 0.000 0.193 23 E C 0.108 176.700 176.600 -0.013 0.000 1.049 23 E CA 0.058 56.449 56.400 -0.015 0.000 0.870 23 E CB 0.472 30.153 29.700 -0.032 0.000 0.944 23 E HN 0.441 nan 8.360 nan 0.000 0.492 24 R N 0.008 120.507 120.500 -0.002 0.000 2.740 24 R HA 0.328 4.668 4.340 -0.000 0.000 0.282 24 R C -0.086 176.214 176.300 0.001 0.000 0.969 24 R CA -0.522 55.575 56.100 -0.005 0.000 0.918 24 R CB 0.984 31.279 30.300 -0.009 0.000 1.175 24 R HN -0.103 nan 8.270 nan 0.000 0.464 25 N N 0.377 119.075 118.700 -0.002 0.000 2.280 25 N HA -0.053 4.687 4.740 -0.000 0.000 0.192 25 N C -0.256 175.253 175.510 -0.000 0.000 1.109 25 N CA 0.214 53.264 53.050 0.001 0.000 0.855 25 N CB 0.392 38.878 38.487 -0.001 0.000 0.974 25 N HN 0.562 nan 8.380 nan 0.000 0.482 26 D N -0.144 120.254 120.400 -0.003 0.000 2.363 26 D HA 0.144 4.784 4.640 -0.000 0.000 0.214 26 D C 0.151 176.447 176.300 -0.006 0.000 1.093 26 D CA -0.079 53.919 54.000 -0.005 0.000 0.837 26 D CB 0.627 41.423 40.800 -0.005 0.000 0.948 26 D HN 0.221 nan 8.370 nan 0.000 0.507 27 I N -0.423 120.145 120.570 -0.003 0.000 2.787 27 I HA 0.325 4.495 4.170 -0.000 0.000 0.294 27 I C -1.817 174.303 176.117 0.006 0.000 1.365 27 I CA -0.215 61.082 61.300 -0.005 0.000 1.029 27 I CB 2.268 40.261 38.000 -0.012 0.000 1.313 27 I HN -0.262 nan 8.210 nan 0.000 0.431 28 T N 5.894 120.453 114.554 0.008 0.000 2.848 28 T HA 0.449 4.799 4.350 -0.000 0.000 0.285 28 T C -0.780 173.934 174.700 0.023 0.000 0.995 28 T CA -0.419 61.693 62.100 0.020 0.000 0.970 28 T CB 1.996 70.877 68.868 0.021 0.000 0.976 28 T HN 0.273 nan 8.240 nan 0.000 0.441 29 V N 3.737 123.673 119.914 0.037 0.000 2.488 29 V HA 0.199 4.319 4.120 -0.000 0.000 0.277 29 V C 0.734 176.859 176.094 0.050 0.000 1.046 29 V CA -0.049 62.277 62.300 0.045 0.000 0.986 29 V CB 1.310 33.169 31.823 0.061 0.000 0.989 29 V HN 0.864 nan 8.190 nan 0.000 0.475 30 V N 3.260 123.216 119.914 0.070 0.000 3.548 30 V HA 0.577 4.697 4.120 -0.000 0.000 0.279 30 V C 0.509 176.685 176.094 0.135 0.000 1.446 30 V CA 0.814 63.167 62.300 0.088 0.000 1.023 30 V CB 0.493 32.373 31.823 0.095 0.000 0.820 30 V HN 0.928 nan 8.190 nan 0.000 0.438 31 A N 0.235 123.172 122.820 0.195 0.000 2.604 31 A HA 0.853 5.173 4.320 -0.000 0.000 0.295 31 A C -1.589 176.196 177.584 0.335 0.000 1.067 31 A CA -0.327 51.892 52.037 0.303 0.000 0.683 31 A CB 1.703 21.051 19.000 0.580 0.000 1.281 31 A HN 0.119 nan 8.150 nan 0.000 0.407 32 I N 1.063 121.772 120.570 0.231 0.000 2.656 32 I HA 0.413 4.583 4.170 -0.000 0.000 0.292 32 I C -0.717 175.507 176.117 0.178 0.000 1.144 32 I CA -0.576 60.818 61.300 0.157 0.000 1.038 32 I CB 2.683 40.535 38.000 -0.246 0.000 1.244 32 I HN 0.723 nan 8.210 nan 0.000 0.420 33 N N 3.612 122.477 118.700 0.274 0.000 2.258 33 N HA 0.510 5.250 4.740 -0.000 0.000 0.299 33 N C -1.893 173.743 175.510 0.209 0.000 1.047 33 N CA -0.353 52.825 53.050 0.212 0.000 0.814 33 N CB 1.889 40.481 38.487 0.175 0.000 1.413 33 N HN 0.551 nan 8.380 nan 0.000 0.478 34 D N 3.238 123.725 120.400 0.145 0.000 2.369 34 D HA 0.161 4.801 4.640 -0.000 0.000 0.212 34 D C -2.346 173.996 176.300 0.070 0.000 1.326 34 D CA -0.971 53.129 54.000 0.167 0.000 0.933 34 D CB 2.200 43.133 40.800 0.223 0.000 1.516 34 D HN 0.372 nan 8.370 nan 0.000 0.557 35 P HA -0.003 nan 4.420 nan 0.000 0.230 35 P C 0.958 178.047 177.300 -0.351 0.000 1.158 35 P CA 0.352 63.304 63.100 -0.247 0.000 0.769 35 P CB 0.020 31.474 31.700 -0.409 0.000 0.807 36 F N -0.594 119.409 119.950 0.089 0.000 2.660 36 F HA 0.358 4.885 4.527 -0.000 0.000 0.302 36 F C 1.197 177.058 175.800 0.100 0.000 1.103 36 F CA 0.266 58.318 58.000 0.088 0.000 1.340 36 F CB -0.161 38.879 39.000 0.067 0.000 1.048 36 F HN -0.200 nan 8.300 nan 0.000 0.551 37 M N -0.072 119.649 119.600 0.202 0.000 2.324 37 M HA 0.262 4.742 4.480 -0.000 0.000 0.288 37 M C -1.059 175.345 176.300 0.172 0.000 1.097 37 M CA -0.606 54.817 55.300 0.206 0.000 0.928 37 M CB 2.441 35.101 32.600 0.099 0.000 1.648 37 M HN -0.142 nan 8.290 nan 0.000 0.460 38 D N 1.335 121.873 120.400 0.229 0.000 2.383 38 D HA 0.181 4.820 4.640 -0.000 0.000 0.248 38 D C 1.030 177.397 176.300 0.112 0.000 1.170 38 D CA -0.345 53.732 54.000 0.127 0.000 0.977 38 D CB 1.807 42.676 40.800 0.114 0.000 1.120 38 D HN 0.301 nan 8.370 nan 0.000 0.481 39 V N 0.971 120.908 119.914 0.037 0.000 2.392 39 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 39 V C 2.038 178.170 176.094 0.063 0.000 1.059 39 V CA 1.815 64.118 62.300 0.005 0.000 1.051 39 V CB -0.590 31.207 31.823 -0.044 0.000 0.658 39 V HN 0.450 nan 8.190 nan 0.000 0.455 40 E N -0.820 119.433 120.200 0.089 0.000 2.072 40 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 40 E C 2.095 178.837 176.600 0.237 0.000 0.985 40 E CA 1.109 57.579 56.400 0.116 0.000 0.801 40 E CB -0.444 29.294 29.700 0.063 0.000 0.750 40 E HN 0.623 nan 8.360 nan 0.000 0.452 41 Y N 0.628 120.993 120.300 0.108 0.000 2.181 41 Y HA -0.109 4.441 4.550 -0.000 0.000 0.288 41 Y C 1.976 178.028 175.900 0.253 0.000 1.146 41 Y CA 1.190 59.398 58.100 0.181 0.000 1.164 41 Y CB -0.389 38.160 38.460 0.149 0.000 0.982 41 Y HN 0.051 nan 8.280 nan 0.000 0.515 42 M N -0.970 118.822 119.600 0.321 0.000 2.117 42 M HA -0.214 4.266 4.480 -0.000 0.000 0.262 42 M C 2.448 178.904 176.300 0.260 0.000 1.065 42 M CA 1.763 57.212 55.300 0.248 0.000 1.114 42 M CB -0.524 32.076 32.600 0.000 0.000 1.361 42 M HN 0.256 nan 8.290 nan 0.000 0.408 43 A N -0.390 122.541 122.820 0.185 0.000 1.908 43 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 43 A C 2.005 179.708 177.584 0.198 0.000 1.181 43 A CA 1.638 53.753 52.037 0.130 0.000 0.627 43 A CB -1.113 17.947 19.000 0.101 0.000 0.818 43 A HN 0.602 nan 8.150 nan 0.000 0.445 44 Y N 0.482 120.907 120.300 0.209 0.000 2.114 44 Y HA -0.148 4.402 4.550 -0.000 0.000 0.284 44 Y C 1.918 177.996 175.900 0.297 0.000 1.143 44 Y CA 1.938 60.214 58.100 0.294 0.000 1.135 44 Y CB -0.406 38.264 38.460 0.349 0.000 0.980 44 Y HN 0.193 nan 8.280 nan 0.000 0.499 45 L N -0.412 120.923 121.223 0.188 0.000 2.191 45 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 45 L C 2.295 179.131 176.870 -0.057 0.000 1.103 45 L CA 0.848 55.683 54.840 -0.008 0.000 0.769 45 L CB -0.528 41.564 42.059 0.054 0.000 0.908 45 L HN 0.357 nan 8.230 nan 0.000 0.438 46 L N 0.126 121.361 121.223 0.019 0.000 2.095 46 L HA -0.132 4.208 4.340 -0.000 0.000 0.204 46 L C 2.456 179.243 176.870 -0.139 0.000 1.080 46 L CA 1.698 56.497 54.840 -0.069 0.000 0.759 46 L CB -0.487 41.556 42.059 -0.027 0.000 0.914 46 L HN 0.012 nan 8.230 nan 0.000 0.439 47 K N -0.692 119.599 120.400 -0.181 0.000 2.057 47 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 47 K C -0.379 175.948 176.600 -0.456 0.000 1.049 47 K CA 1.331 57.425 56.287 -0.322 0.000 0.931 47 K CB -0.318 31.884 32.500 -0.495 0.000 0.714 47 K HN 0.351 nan 8.250 nan 0.000 0.440 48 Y N 0.161 120.377 120.300 -0.140 0.000 2.429 48 Y HA 0.430 4.980 4.550 -0.000 0.000 0.342 48 Y C -0.670 175.155 175.900 -0.125 0.000 1.004 48 Y CA -1.363 56.648 58.100 -0.148 0.000 1.075 48 Y CB 1.802 40.093 38.460 -0.281 0.000 1.214 48 Y HN -0.044 nan 8.280 nan 0.000 0.455 49 D N 0.554 121.020 120.400 0.109 0.000 2.855 49 D HA 0.177 4.817 4.640 -0.000 0.000 0.241 49 D C -0.247 176.079 176.300 0.044 0.000 1.277 49 D CA -0.147 53.892 54.000 0.065 0.000 0.918 49 D CB 2.047 42.908 40.800 0.103 0.000 1.462 49 D HN 0.568 nan 8.370 nan 0.000 0.559 50 S N 1.431 117.140 115.700 0.014 0.000 2.507 50 S HA -0.044 4.426 4.470 -0.000 0.000 0.235 50 S C 1.596 176.160 174.600 -0.060 0.000 0.988 50 S CA 0.401 58.596 58.200 -0.009 0.000 0.944 50 S CB 0.526 63.722 63.200 -0.005 0.000 0.762 50 S HN 0.438 nan 8.310 nan 0.000 0.526 51 V N -0.165 119.675 119.914 -0.124 0.000 3.090 51 V HA 0.109 4.229 4.120 -0.000 0.000 0.237 51 V C 1.109 176.962 176.094 -0.402 0.000 1.209 51 V CA 0.438 62.554 62.300 -0.306 0.000 1.209 51 V CB -0.194 31.331 31.823 -0.496 0.000 0.971 51 V HN 0.451 nan 8.190 nan 0.000 0.477 52 H N 0.774 119.852 119.070 0.013 0.000 2.520 52 H HA 0.475 5.031 4.556 -0.000 0.000 0.284 52 H C 1.226 176.562 175.328 0.014 0.000 1.037 52 H CA 0.858 56.913 56.048 0.012 0.000 1.168 52 H CB 0.205 29.977 29.762 0.015 0.000 1.497 52 H HN 0.475 nan 8.280 nan 0.000 0.547 53 G N 1.647 110.493 108.800 0.077 0.000 2.796 53 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.226 53 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.226 53 G C -0.342 174.607 174.900 0.081 0.000 1.381 53 G CA -0.729 44.413 45.100 0.069 0.000 0.867 53 G HN 0.337 nan 8.290 nan 0.000 0.552 54 N N -0.511 118.226 118.700 0.061 0.000 2.479 54 N HA 0.354 5.094 4.740 -0.000 0.000 0.257 54 N C 0.379 175.913 175.510 0.041 0.000 1.232 54 N CA -0.183 52.882 53.050 0.025 0.000 0.920 54 N CB 0.288 38.775 38.487 -0.001 0.000 1.105 54 N HN 0.570 nan 8.380 nan 0.000 0.444 55 F N 1.550 121.435 119.950 -0.109 0.000 2.607 55 F HA -0.037 4.490 4.527 -0.000 0.000 0.374 55 F C 0.976 176.744 175.800 -0.053 0.000 1.104 55 F CA -0.368 57.589 58.000 -0.072 0.000 1.296 55 F CB 0.164 39.114 39.000 -0.083 0.000 1.085 55 F HN 0.393 nan 8.300 nan 0.000 0.584 56 N N 4.163 122.367 118.700 -0.827 0.000 2.895 56 N HA 0.469 5.209 4.740 -0.000 0.000 0.277 56 N C -0.137 174.866 175.510 -0.844 0.000 1.185 56 N CA 0.810 53.478 53.050 -0.636 0.000 1.106 56 N CB -0.220 38.008 38.487 -0.432 0.000 1.422 56 N HN 0.966 nan 8.380 nan 0.000 0.521 57 G N -0.031 108.468 108.800 -0.502 0.000 2.356 57 G HA2 0.151 4.111 3.960 -0.000 0.000 0.266 57 G HA3 0.151 4.111 3.960 -0.000 0.000 0.266 57 G C -1.278 173.710 174.900 0.148 0.000 1.312 57 G CA -0.238 44.750 45.100 -0.187 0.000 0.922 57 G HN 0.501 nan 8.290 nan 0.000 0.480 58 T N -2.116 112.595 114.554 0.261 0.000 2.856 58 T HA 0.743 5.093 4.350 -0.000 0.000 0.283 58 T C -0.816 174.001 174.700 0.196 0.000 1.008 58 T CA -0.699 61.522 62.100 0.202 0.000 0.997 58 T CB 1.932 70.862 68.868 0.103 0.000 0.992 58 T HN 1.282 nan 8.240 nan 0.000 0.454 59 V N 2.728 122.696 119.914 0.091 0.000 2.577 59 V HA 0.696 4.816 4.120 -0.000 0.000 0.303 59 V C -0.733 175.365 176.094 0.006 0.000 1.042 59 V CA -0.679 61.612 62.300 -0.014 0.000 0.872 59 V CB 1.620 33.373 31.823 -0.116 0.000 0.998 59 V HN 0.964 nan 8.190 nan 0.000 0.423 60 E N 2.320 122.519 120.200 -0.002 0.000 2.390 60 E HA 0.493 4.843 4.350 -0.000 0.000 0.277 60 E C -1.482 175.115 176.600 -0.004 0.000 0.939 60 E CA -0.628 55.777 56.400 0.009 0.000 0.769 60 E CB 2.933 32.642 29.700 0.016 0.000 1.251 60 E HN 0.349 nan 8.360 nan 0.000 0.450 61 V N 1.444 121.360 119.914 0.003 0.000 2.432 61 V HA 0.278 4.398 4.120 -0.000 0.000 0.275 61 V C 0.273 176.359 176.094 -0.013 0.000 1.043 61 V CA -0.135 62.160 62.300 -0.010 0.000 0.925 61 V CB 1.407 33.230 31.823 0.000 0.000 0.985 61 V HN 0.520 nan 8.190 nan 0.000 0.466 62 S N 3.914 119.599 115.700 -0.025 0.000 2.622 62 S HA 0.625 5.095 4.470 -0.000 0.000 0.283 62 S C 0.564 175.145 174.600 -0.032 0.000 1.197 62 S CA 0.419 58.605 58.200 -0.022 0.000 1.146 62 S CB 0.101 63.288 63.200 -0.021 0.000 1.007 62 S HN 1.552 nan 8.310 nan 0.000 0.478 63 G N 4.972 113.756 108.800 -0.026 0.000 2.565 63 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.295 63 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.295 63 G C 0.771 175.645 174.900 -0.043 0.000 1.165 63 G CA 0.657 45.739 45.100 -0.030 0.000 0.977 63 G HN 0.745 nan 8.290 nan 0.000 0.546 64 K N 1.263 121.627 120.400 -0.061 0.000 2.393 64 K HA 0.140 4.460 4.320 -0.000 0.000 0.193 64 K C 0.039 176.564 176.600 -0.125 0.000 1.026 64 K CA 1.054 57.289 56.287 -0.086 0.000 1.064 64 K CB 0.002 32.445 32.500 -0.095 0.000 0.833 64 K HN 0.547 nan 8.250 nan 0.000 0.521 65 D N 0.464 120.796 120.400 -0.114 0.000 2.592 65 D HA 0.299 4.939 4.640 -0.000 0.000 0.259 65 D C -0.318 175.922 176.300 -0.101 0.000 1.144 65 D CA -0.568 53.350 54.000 -0.138 0.000 1.080 65 D CB 1.231 41.951 40.800 -0.134 0.000 1.225 65 D HN -0.014 nan 8.370 nan 0.000 0.619 66 L N 0.303 121.461 121.223 -0.109 0.000 2.325 66 L HA 0.394 4.734 4.340 -0.000 0.000 0.278 66 L C -0.351 176.483 176.870 -0.061 0.000 1.023 66 L CA -0.778 54.011 54.840 -0.086 0.000 0.811 66 L CB 2.064 44.052 42.059 -0.119 0.000 1.249 66 L HN 0.343 nan 8.230 nan 0.000 0.431 67 C N 5.312 124.588 119.300 -0.039 0.000 2.301 67 C HA 0.567 5.027 4.460 -0.000 0.000 0.313 67 C C -0.085 174.901 174.990 -0.006 0.000 1.121 67 C CA -0.551 58.457 59.018 -0.017 0.000 1.507 67 C CB -1.182 26.555 27.740 -0.005 0.000 1.975 67 C HN 0.603 nan 8.230 nan 0.000 0.425 68 I N 6.394 126.962 120.570 -0.003 0.000 2.339 68 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 68 I C 0.138 176.312 176.117 0.094 0.000 0.994 68 I CA -0.100 61.215 61.300 0.025 0.000 1.191 68 I CB 0.803 38.784 38.000 -0.031 0.000 1.343 68 I HN 0.614 nan 8.210 nan 0.000 0.458 69 N N 5.274 124.061 118.700 0.145 0.000 2.714 69 N HA -0.199 4.541 4.740 -0.000 0.000 0.252 69 N C 0.969 176.520 175.510 0.069 0.000 1.014 69 N CA 1.288 54.411 53.050 0.122 0.000 0.735 69 N CB -1.056 37.517 38.487 0.143 0.000 0.924 69 N HN 1.154 nan 8.380 nan 0.000 0.540 70 G N -1.439 107.392 108.800 0.052 0.000 2.166 70 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.260 70 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.260 70 G C 0.031 174.947 174.900 0.028 0.000 0.986 70 G CA 1.082 46.203 45.100 0.034 0.000 0.683 70 G HN 0.575 nan 8.290 nan 0.000 0.527 71 K N -0.138 120.281 120.400 0.032 0.000 2.221 71 K HA 0.587 4.907 4.320 -0.000 0.000 0.258 71 K C 0.060 176.667 176.600 0.012 0.000 0.944 71 K CA -0.936 55.365 56.287 0.025 0.000 0.823 71 K CB 2.723 35.243 32.500 0.034 0.000 1.113 71 K HN 0.001 nan 8.250 nan 0.000 0.431 72 V N 3.353 123.271 119.914 0.007 0.000 2.488 72 V HA 0.147 4.267 4.120 -0.000 0.000 0.277 72 V C -0.202 175.887 176.094 -0.010 0.000 1.046 72 V CA -0.566 61.730 62.300 -0.007 0.000 0.986 72 V CB 1.130 32.950 31.823 -0.006 0.000 0.989 72 V HN 0.426 nan 8.190 nan 0.000 0.475 73 V N 6.141 126.034 119.914 -0.035 0.000 2.407 73 V HA 0.410 4.530 4.120 -0.000 0.000 0.291 73 V C 0.067 176.103 176.094 -0.097 0.000 1.018 73 V CA -1.185 61.090 62.300 -0.043 0.000 0.842 73 V CB 1.760 33.548 31.823 -0.058 0.000 0.996 73 V HN 0.752 nan 8.190 nan 0.000 0.426 74 K N 3.445 123.793 120.400 -0.087 0.000 2.326 74 K HA 0.503 4.823 4.320 -0.000 0.000 0.275 74 K C -0.432 175.915 176.600 -0.421 0.000 1.018 74 K CA -0.206 55.932 56.287 -0.248 0.000 0.962 74 K CB 1.686 34.098 32.500 -0.146 0.000 0.953 74 K HN 0.383 nan 8.250 nan 0.000 0.475 75 V N 3.844 123.349 119.914 -0.682 0.000 2.555 75 V HA 0.523 4.643 4.120 -0.000 0.000 0.302 75 V C -0.750 174.762 176.094 -0.970 0.000 1.038 75 V CA -0.724 61.212 62.300 -0.606 0.000 0.887 75 V CB 0.968 32.583 31.823 -0.347 0.000 0.991 75 V HN 0.538 nan 8.190 nan 0.000 0.434 76 F N 1.894 121.777 119.950 -0.112 0.000 2.629 76 F HA 0.640 5.167 4.527 -0.000 0.000 0.316 76 F C 0.105 175.848 175.800 -0.094 0.000 1.081 76 F CA -0.819 57.105 58.000 -0.126 0.000 0.954 76 F CB 2.234 41.107 39.000 -0.212 0.000 1.337 76 F HN 0.257 nan 8.300 nan 0.000 0.474 77 Q N 1.143 121.005 119.800 0.104 0.000 2.333 77 Q HA 0.525 4.865 4.340 -0.000 0.000 0.365 77 Q C -0.717 175.277 176.000 -0.010 0.000 0.882 77 Q CA -0.267 55.550 55.803 0.023 0.000 1.124 77 Q CB 1.537 30.270 28.738 -0.009 0.000 1.345 77 Q HN 0.618 nan 8.270 nan 0.000 0.409 78 A N 0.301 123.120 122.820 -0.002 0.000 2.331 78 A HA 0.322 4.642 4.320 -0.000 0.000 0.283 78 A C 0.835 178.405 177.584 -0.023 0.000 1.142 78 A CA -0.298 51.713 52.037 -0.044 0.000 0.812 78 A CB 0.730 19.665 19.000 -0.108 0.000 1.074 78 A HN 0.370 nan 8.150 nan 0.000 0.497 79 K N 0.666 121.047 120.400 -0.032 0.000 2.243 79 K HA -0.042 4.278 4.320 -0.000 0.000 0.201 79 K C -0.235 176.419 176.600 0.091 0.000 1.051 79 K CA 1.184 57.480 56.287 0.016 0.000 0.970 79 K CB 0.116 32.609 32.500 -0.012 0.000 0.755 79 K HN 0.852 nan 8.250 nan 0.000 0.465 80 D N -1.154 119.237 120.400 -0.015 0.000 2.362 80 D HA 0.181 4.821 4.640 -0.000 0.000 0.247 80 D C -2.098 174.066 176.300 -0.226 0.000 1.050 80 D CA -2.480 51.450 54.000 -0.118 0.000 0.839 80 D CB 1.945 42.679 40.800 -0.109 0.000 1.283 80 D HN -0.239 nan 8.370 nan 0.000 0.477 81 P HA -0.150 nan 4.420 nan 0.000 0.216 81 P C 0.849 177.969 177.300 -0.300 0.000 1.153 81 P CA 1.291 64.110 63.100 -0.467 0.000 0.858 81 P CB 0.131 31.206 31.700 -1.042 0.000 0.789 82 A N -0.248 122.410 122.820 -0.270 0.000 2.125 82 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 82 A C 1.839 179.318 177.584 -0.176 0.000 1.156 82 A CA 1.391 53.325 52.037 -0.172 0.000 0.671 82 A CB -0.815 18.102 19.000 -0.138 0.000 0.794 82 A HN 0.097 nan 8.150 nan 0.000 0.459 83 E N -0.478 119.599 120.200 -0.206 0.000 2.489 83 E HA 0.160 4.510 4.350 -0.000 0.000 0.193 83 E C -0.110 176.282 176.600 -0.347 0.000 1.057 83 E CA 0.081 56.351 56.400 -0.217 0.000 0.866 83 E CB -0.032 29.572 29.700 -0.161 0.000 0.916 83 E HN 0.669 nan 8.360 nan 0.000 0.500 84 I N 3.664 123.945 120.570 -0.483 0.000 2.325 84 I HA 0.111 4.281 4.170 -0.000 0.000 0.291 84 I C -1.942 173.613 176.117 -0.937 0.000 1.019 84 I CA -2.008 58.748 61.300 -0.907 0.000 1.302 84 I CB 1.283 38.519 38.000 -1.274 0.000 1.401 84 I HN -0.285 nan 8.210 nan 0.000 0.485 85 P HA 0.023 nan 4.420 nan 0.000 0.230 85 P C 0.350 177.418 177.300 -0.386 0.000 1.791 85 P CA -0.088 62.673 63.100 -0.565 0.000 1.020 85 P CB -0.208 31.213 31.700 -0.465 0.000 1.977 86 W N 1.950 123.147 121.300 -0.171 0.000 2.354 86 W HA -0.123 4.536 4.660 -0.000 0.000 0.315 86 W C 2.571 179.069 176.519 -0.034 0.000 1.206 86 W CA 1.020 58.321 57.345 -0.074 0.000 1.290 86 W CB -1.200 28.241 29.460 -0.033 0.000 1.152 86 W HN 0.205 nan 8.180 nan 0.000 0.489 87 G N 0.465 109.390 108.800 0.208 0.000 2.459 87 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 87 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 87 G C 1.618 176.569 174.900 0.084 0.000 1.183 87 G CA 1.671 46.842 45.100 0.119 0.000 0.776 87 G HN 0.328 nan 8.290 nan 0.000 0.552 88 A N 0.352 123.200 122.820 0.047 0.000 2.024 88 A HA 0.029 4.349 4.320 -0.000 0.000 0.220 88 A C 2.553 180.185 177.584 0.080 0.000 1.164 88 A CA 2.229 54.291 52.037 0.041 0.000 0.643 88 A CB -0.352 18.651 19.000 0.005 0.000 0.806 88 A HN 0.319 nan 8.150 nan 0.000 0.451 89 S N -1.998 113.773 115.700 0.118 0.000 2.528 89 S HA 0.346 4.816 4.470 -0.000 0.000 0.219 89 S C 1.427 176.121 174.600 0.157 0.000 0.985 89 S CA 0.799 59.108 58.200 0.181 0.000 0.914 89 S CB 0.107 63.485 63.200 0.297 0.000 0.776 89 S HN 1.634 nan 8.310 nan 0.000 0.526 90 G N 1.381 110.259 108.800 0.131 0.000 2.136 90 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.242 90 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.242 90 G C 0.081 175.038 174.900 0.095 0.000 0.989 90 G CA -0.055 45.103 45.100 0.097 0.000 0.682 90 G HN 0.824 nan 8.290 nan 0.000 0.522 91 A N -0.150 122.756 122.820 0.143 0.000 2.347 91 A HA 0.683 5.003 4.320 -0.000 0.000 0.287 91 A C 1.154 178.734 177.584 -0.007 0.000 1.199 91 A CA 0.710 52.793 52.037 0.076 0.000 0.851 91 A CB 0.359 19.446 19.000 0.145 0.000 1.118 91 A HN 0.522 nan 8.150 nan 0.000 0.525 92 Q N 2.011 121.785 119.800 -0.044 0.000 2.089 92 Q HA 0.143 4.483 4.340 -0.000 0.000 0.195 92 Q C -0.204 175.725 176.000 -0.119 0.000 0.963 92 Q CA 0.933 56.702 55.803 -0.057 0.000 0.834 92 Q CB 0.093 28.809 28.738 -0.037 0.000 0.906 92 Q HN 0.817 nan 8.270 nan 0.000 0.452 93 I N 0.886 121.359 120.570 -0.162 0.000 2.441 93 I HA 0.272 4.442 4.170 -0.000 0.000 0.295 93 I C -0.891 175.016 176.117 -0.350 0.000 0.994 93 I CA -0.925 60.250 61.300 -0.208 0.000 1.144 93 I CB 2.211 40.122 38.000 -0.148 0.000 1.314 93 I HN -0.184 nan 8.210 nan 0.000 0.445 94 V N 5.048 124.693 119.914 -0.447 0.000 2.417 94 V HA 0.189 4.309 4.120 -0.000 0.000 0.291 94 V C -0.287 175.566 176.094 -0.403 0.000 1.024 94 V CA -0.688 61.213 62.300 -0.665 0.000 0.861 94 V CB 1.731 32.876 31.823 -1.130 0.000 0.985 94 V HN 0.910 nan 8.190 nan 0.000 0.436 95 C N 5.508 124.629 119.300 -0.297 0.000 2.322 95 C HA 0.471 4.931 4.460 -0.000 0.000 0.343 95 C C 0.520 175.468 174.990 -0.071 0.000 1.190 95 C CA -0.593 58.351 59.018 -0.125 0.000 1.704 95 C CB -0.594 27.117 27.740 -0.048 0.000 2.293 95 C HN 0.930 nan 8.230 nan 0.000 0.523 96 E N 3.693 123.881 120.200 -0.020 0.000 1.893 96 E HA 0.224 4.574 4.350 -0.000 0.000 0.269 96 E C 0.483 177.187 176.600 0.173 0.000 1.129 96 E CA 0.069 56.541 56.400 0.120 0.000 0.904 96 E CB 0.101 29.919 29.700 0.197 0.000 1.077 96 E HN 0.765 nan 8.360 nan 0.000 0.407 97 S N 1.547 117.359 115.700 0.187 0.000 2.592 97 S HA 0.068 4.538 4.470 -0.000 0.000 0.243 97 S C 0.952 175.649 174.600 0.161 0.000 1.160 97 S CA -0.030 58.269 58.200 0.164 0.000 1.145 97 S CB -0.019 63.270 63.200 0.148 0.000 0.909 97 S HN 0.426 nan 8.310 nan 0.000 0.487 98 T N -2.628 112.036 114.554 0.184 0.000 3.044 98 T HA 0.411 4.761 4.350 -0.000 0.000 0.255 98 T C 1.802 176.513 174.700 0.019 0.000 1.073 98 T CA 0.923 63.101 62.100 0.130 0.000 1.125 98 T CB -0.527 68.431 68.868 0.149 0.000 0.908 98 T HN 1.353 nan 8.240 nan 0.000 0.480 99 G N 0.290 109.098 108.800 0.014 0.000 2.179 99 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 99 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 99 G C 0.729 175.564 174.900 -0.107 0.000 0.977 99 G CA 0.289 45.371 45.100 -0.030 0.000 0.641 99 G HN 0.730 nan 8.290 nan 0.000 0.533 100 V N -0.663 119.098 119.914 -0.256 0.000 3.556 100 V HA 0.428 4.548 4.120 -0.000 0.000 0.287 100 V C 0.285 176.027 176.094 -0.587 0.000 1.422 100 V CA 0.497 62.510 62.300 -0.479 0.000 1.038 100 V CB -0.027 31.375 31.823 -0.702 0.000 0.850 100 V HN 0.259 nan 8.190 nan 0.000 0.437 101 F N 0.729 120.733 119.950 0.089 0.000 2.542 101 F HA 0.299 4.826 4.527 -0.000 0.000 0.323 101 F C 1.272 177.122 175.800 0.083 0.000 1.411 101 F CA -0.725 57.325 58.000 0.083 0.000 1.124 101 F CB 0.263 39.323 39.000 0.101 0.000 1.331 101 F HN -0.002 nan 8.300 nan 0.000 0.560 102 T N -2.900 111.756 114.554 0.170 0.000 3.312 102 T HA 0.210 4.560 4.350 -0.000 0.000 0.251 102 T C 0.559 175.322 174.700 0.105 0.000 1.012 102 T CA 0.014 62.187 62.100 0.121 0.000 0.925 102 T CB -0.626 68.280 68.868 0.065 0.000 1.049 102 T HN 0.324 nan 8.240 nan 0.000 0.583 103 T N -2.667 111.965 114.554 0.129 0.000 2.930 103 T HA 0.472 4.822 4.350 -0.000 0.000 0.290 103 T C 0.838 175.600 174.700 0.103 0.000 1.052 103 T CA -0.837 61.322 62.100 0.098 0.000 1.017 103 T CB 2.456 71.378 68.868 0.091 0.000 1.137 103 T HN 0.119 nan 8.240 nan 0.000 0.511 104 E N 0.344 120.595 120.200 0.085 0.000 2.077 104 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 104 E C 1.752 178.399 176.600 0.078 0.000 0.989 104 E CA 1.451 57.905 56.400 0.089 0.000 0.800 104 E CB -0.078 29.676 29.700 0.090 0.000 0.746 104 E HN 0.839 nan 8.360 nan 0.000 0.452 105 E N 0.571 120.812 120.200 0.067 0.000 2.049 105 E HA -0.270 4.080 4.350 -0.000 0.000 0.198 105 E C 1.989 178.610 176.600 0.034 0.000 1.007 105 E CA 1.788 58.218 56.400 0.050 0.000 0.809 105 E CB 0.066 29.796 29.700 0.050 0.000 0.749 105 E HN 0.191 nan 8.360 nan 0.000 0.450 106 K N -0.091 120.346 120.400 0.061 0.000 2.031 106 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 106 K C 2.236 178.807 176.600 -0.049 0.000 1.049 106 K CA 0.909 57.211 56.287 0.025 0.000 0.939 106 K CB -0.143 32.485 32.500 0.213 0.000 0.717 106 K HN 0.133 nan 8.250 nan 0.000 0.438 107 A N 1.775 124.643 122.820 0.081 0.000 1.972 107 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 107 A C 2.163 179.811 177.584 0.107 0.000 1.169 107 A CA 2.075 54.195 52.037 0.138 0.000 0.635 107 A CB -0.717 18.398 19.000 0.193 0.000 0.810 107 A HN 0.399 nan 8.150 nan 0.000 0.446 108 S N -0.031 115.709 115.700 0.065 0.000 2.474 108 S HA -0.027 4.443 4.470 -0.000 0.000 0.235 108 S C 1.650 176.263 174.600 0.021 0.000 0.997 108 S CA 1.113 59.352 58.200 0.065 0.000 0.949 108 S CB -0.716 62.519 63.200 0.059 0.000 0.766 108 S HN 0.478 nan 8.310 nan 0.000 0.517 109 L N 0.795 121.971 121.223 -0.077 0.000 2.265 109 L HA -0.102 4.238 4.340 -0.000 0.000 0.215 109 L C 2.670 179.485 176.870 -0.090 0.000 1.117 109 L CA 1.149 55.907 54.840 -0.138 0.000 0.782 109 L CB -0.779 41.113 42.059 -0.278 0.000 0.914 109 L HN 0.415 nan 8.230 nan 0.000 0.441 110 H N -0.069 119.038 119.070 0.061 0.000 2.491 110 H HA -0.064 4.492 4.556 -0.000 0.000 0.290 110 H C 2.268 177.702 175.328 0.177 0.000 1.050 110 H CA 1.090 57.259 56.048 0.201 0.000 1.309 110 H CB 0.111 29.952 29.762 0.131 0.000 1.392 110 H HN 0.388 nan 8.280 nan 0.000 0.554 111 L N 0.266 121.600 121.223 0.184 0.000 2.109 111 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 111 L C 2.445 179.373 176.870 0.096 0.000 1.086 111 L CA 0.919 55.833 54.840 0.123 0.000 0.760 111 L CB -0.267 41.842 42.059 0.083 0.000 0.910 111 L HN 0.100 nan 8.230 nan 0.000 0.437 112 K N 0.370 120.807 120.400 0.062 0.000 2.152 112 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 112 K C 1.945 178.565 176.600 0.032 0.000 1.048 112 K CA 1.317 57.619 56.287 0.026 0.000 0.933 112 K CB -0.384 32.109 32.500 -0.012 0.000 0.721 112 K HN 0.398 nan 8.250 nan 0.000 0.447 113 G N -0.467 108.378 108.800 0.075 0.000 2.848 113 G HA2 0.064 4.024 3.960 -0.000 0.000 0.208 113 G HA3 0.064 4.024 3.960 -0.000 0.000 0.208 113 G C 0.845 175.818 174.900 0.121 0.000 1.152 113 G CA 0.582 45.716 45.100 0.057 0.000 0.789 113 G HN 0.437 nan 8.290 nan 0.000 0.531 114 G N -1.591 107.294 108.800 0.142 0.000 2.184 114 G HA2 0.158 4.118 3.960 -0.000 0.000 0.206 114 G HA3 0.158 4.118 3.960 -0.000 0.000 0.206 114 G C 0.529 175.513 174.900 0.140 0.000 0.995 114 G CA 0.165 45.339 45.100 0.124 0.000 0.651 114 G HN 1.230 nan 8.290 nan 0.000 0.511 115 A N 0.013 122.939 122.820 0.176 0.000 2.386 115 A HA 0.720 5.040 4.320 -0.000 0.000 0.248 115 A C 1.185 178.785 177.584 0.026 0.000 1.082 115 A CA 1.096 53.158 52.037 0.042 0.000 0.789 115 A CB 0.429 19.361 19.000 -0.112 0.000 1.025 115 A HN 0.357 nan 8.150 nan 0.000 0.490 116 K N 0.047 120.441 120.400 -0.009 0.000 2.244 116 K HA 0.124 4.444 4.320 -0.000 0.000 0.200 116 K C -0.089 176.519 176.600 0.015 0.000 1.052 116 K CA 0.694 56.987 56.287 0.010 0.000 0.980 116 K CB 0.154 32.657 32.500 0.006 0.000 0.838 116 K HN 0.473 nan 8.250 nan 0.000 0.481 117 K N 1.004 121.390 120.400 -0.024 0.000 2.469 117 K HA 0.447 4.767 4.320 -0.000 0.000 0.254 117 K C -1.144 175.413 176.600 -0.071 0.000 0.939 117 K CA -0.721 55.559 56.287 -0.011 0.000 0.812 117 K CB 2.796 35.287 32.500 -0.014 0.000 1.301 117 K HN -0.247 nan 8.250 nan 0.000 0.433 118 V N 2.924 122.820 119.914 -0.029 0.000 2.638 118 V HA 0.520 4.640 4.120 -0.000 0.000 0.306 118 V C -0.397 175.681 176.094 -0.028 0.000 1.052 118 V CA -0.833 61.432 62.300 -0.058 0.000 0.885 118 V CB 1.978 33.818 31.823 0.028 0.000 0.999 118 V HN 0.598 nan 8.190 nan 0.000 0.424 119 I N 5.353 125.889 120.570 -0.058 0.000 2.382 119 I HA 0.455 4.625 4.170 -0.000 0.000 0.285 119 I C -0.365 175.765 176.117 0.021 0.000 1.007 119 I CA -0.386 60.899 61.300 -0.024 0.000 1.142 119 I CB 1.647 39.612 38.000 -0.058 0.000 1.289 119 I HN 0.444 nan 8.210 nan 0.000 0.453 120 I N 5.239 125.846 120.570 0.061 0.000 2.416 120 I HA 0.030 4.200 4.170 -0.000 0.000 0.288 120 I C 1.200 177.394 176.117 0.129 0.000 1.051 120 I CA 0.060 61.422 61.300 0.103 0.000 1.375 120 I CB 1.231 39.293 38.000 0.103 0.000 1.407 120 I HN 0.648 nan 8.210 nan 0.000 0.516 121 S N 5.172 120.972 115.700 0.167 0.000 2.930 121 S HA 0.589 5.059 4.470 -0.000 0.000 0.257 121 S C 0.095 174.835 174.600 0.234 0.000 1.208 121 S CA -0.299 58.078 58.200 0.294 0.000 1.233 121 S CB -0.316 63.062 63.200 0.297 0.000 0.900 121 S HN 0.765 nan 8.310 nan 0.000 0.472 122 A N 1.219 124.138 122.820 0.165 0.000 2.567 122 A HA 0.725 5.044 4.320 -0.000 0.000 0.291 122 A C -3.235 174.382 177.584 0.056 0.000 1.048 122 A CA -1.502 50.573 52.037 0.063 0.000 0.661 122 A CB 0.437 19.448 19.000 0.019 0.000 1.288 122 A HN 0.262 nan 8.150 nan 0.000 0.424 123 P HA 0.315 nan 4.420 nan 0.000 0.271 123 P C -2.632 174.672 177.300 0.007 0.000 1.216 123 P CA -0.623 62.480 63.100 0.005 0.000 0.776 123 P CB 0.181 31.874 31.700 -0.011 0.000 0.881 124 P HA 0.241 nan 4.420 nan 0.000 0.276 124 P C 0.318 177.623 177.300 0.008 0.000 1.252 124 P CA -0.334 62.773 63.100 0.012 0.000 0.802 124 P CB 1.418 33.120 31.700 0.004 0.000 1.035 125 K N -0.242 120.170 120.400 0.020 0.000 2.356 125 K HA 0.039 4.359 4.320 -0.000 0.000 0.195 125 K C 0.966 177.576 176.600 0.016 0.000 1.037 125 K CA 0.609 56.906 56.287 0.015 0.000 1.014 125 K CB 0.153 32.667 32.500 0.023 0.000 0.815 125 K HN 0.605 nan 8.250 nan 0.000 0.507 126 D N -0.811 119.602 120.400 0.021 0.000 2.535 126 D HA 0.048 4.688 4.640 -0.000 0.000 0.240 126 D C 0.366 176.673 176.300 0.012 0.000 1.200 126 D CA -0.475 53.538 54.000 0.022 0.000 1.088 126 D CB -0.114 40.708 40.800 0.036 0.000 1.197 126 D HN -0.272 nan 8.370 nan 0.000 0.620 127 N N -0.594 118.119 118.700 0.022 0.000 2.314 127 N HA 0.111 4.851 4.740 -0.000 0.000 0.200 127 N C -0.041 175.467 175.510 -0.003 0.000 1.135 127 N CA -0.080 52.979 53.050 0.014 0.000 0.835 127 N CB 0.584 39.094 38.487 0.038 0.000 0.989 127 N HN 0.156 nan 8.380 nan 0.000 0.478 128 V N 4.178 124.087 119.914 -0.007 0.000 2.720 128 V HA -0.016 4.104 4.120 -0.000 0.000 0.307 128 V C -1.652 174.336 176.094 -0.177 0.000 1.071 128 V CA -0.615 61.655 62.300 -0.050 0.000 1.199 128 V CB 0.249 32.063 31.823 -0.014 0.000 0.900 128 V HN 0.157 nan 8.190 nan 0.000 0.494 129 P HA 0.190 nan 4.420 nan 0.000 0.271 129 P C -0.785 176.134 177.300 -0.635 0.000 1.216 129 P CA -0.177 62.569 63.100 -0.589 0.000 0.776 129 P CB 0.738 31.843 31.700 -0.991 0.000 0.881 130 M N 3.049 122.272 119.600 -0.627 0.000 2.336 130 M HA 0.391 4.871 4.480 -0.000 0.000 0.342 130 M C -0.824 175.084 176.300 -0.653 0.000 1.128 130 M CA -0.541 54.480 55.300 -0.465 0.000 1.016 130 M CB 1.338 33.805 32.600 -0.222 0.000 1.665 130 M HN 0.295 nan 8.290 nan 0.000 0.445 131 Y N 1.048 121.312 120.300 -0.060 0.000 2.462 131 Y HA 0.639 5.189 4.550 -0.000 0.000 0.346 131 Y C -0.461 175.402 175.900 -0.062 0.000 0.976 131 Y CA -1.066 56.999 58.100 -0.059 0.000 1.044 131 Y CB 1.824 40.243 38.460 -0.068 0.000 1.230 131 Y HN 0.300 nan 8.280 nan 0.000 0.455 132 V N 4.687 124.657 119.914 0.095 0.000 2.443 132 V HA 0.271 4.391 4.120 -0.000 0.000 0.293 132 V C -0.242 175.844 176.094 -0.012 0.000 1.021 132 V CA -1.082 61.232 62.300 0.023 0.000 0.848 132 V CB 1.287 33.115 31.823 0.009 0.000 0.998 132 V HN 0.702 nan 8.190 nan 0.000 0.424 133 M N 3.269 122.838 119.600 -0.052 0.000 2.261 133 M HA 0.193 4.673 4.480 -0.000 0.000 0.350 133 M C 1.480 177.738 176.300 -0.070 0.000 1.343 133 M CA 1.455 56.696 55.300 -0.098 0.000 1.003 133 M CB -0.566 31.972 32.600 -0.103 0.000 1.848 133 M HN 1.096 nan 8.290 nan 0.000 0.456 134 G N 2.612 111.357 108.800 -0.091 0.000 2.179 134 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.260 134 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.260 134 G C 0.488 175.362 174.900 -0.043 0.000 0.977 134 G CA 0.347 45.412 45.100 -0.058 0.000 0.641 134 G HN 0.558 nan 8.290 nan 0.000 0.533 135 V N 0.108 119.999 119.914 -0.038 0.000 3.029 135 V HA 0.248 4.368 4.120 -0.000 0.000 0.230 135 V C 1.441 177.533 176.094 -0.003 0.000 1.254 135 V CA 1.575 63.863 62.300 -0.019 0.000 1.276 135 V CB 0.439 32.255 31.823 -0.012 0.000 1.080 135 V HN 0.670 nan 8.190 nan 0.000 0.495 136 N N 0.382 119.095 118.700 0.021 0.000 2.142 136 N HA -0.032 4.708 4.740 -0.000 0.000 0.233 136 N C 0.859 176.447 175.510 0.131 0.000 1.335 136 N CA 0.471 53.567 53.050 0.077 0.000 0.837 136 N CB -0.873 37.678 38.487 0.105 0.000 1.238 136 N HN 0.522 nan 8.380 nan 0.000 0.501 137 N N 1.189 119.884 118.700 -0.009 0.000 2.289 137 N HA -0.167 4.572 4.740 -0.000 0.000 0.184 137 N C 1.028 176.398 175.510 -0.232 0.000 1.016 137 N CA 1.931 54.877 53.050 -0.172 0.000 0.872 137 N CB -0.840 37.413 38.487 -0.390 0.000 0.973 137 N HN 0.307 nan 8.380 nan 0.000 0.433 138 T N -2.137 112.323 114.554 -0.157 0.000 3.098 138 T HA 0.040 4.390 4.350 -0.000 0.000 0.266 138 T C 1.358 176.131 174.700 0.122 0.000 1.145 138 T CA 0.566 62.681 62.100 0.025 0.000 1.092 138 T CB -0.148 68.733 68.868 0.022 0.000 0.908 138 T HN 0.301 nan 8.240 nan 0.000 0.526 139 E N 0.033 120.310 120.200 0.127 0.000 2.358 139 E HA 0.041 4.391 4.350 -0.000 0.000 0.195 139 E C 0.068 176.810 176.600 0.237 0.000 1.010 139 E CA -0.247 56.273 56.400 0.198 0.000 0.856 139 E CB -0.074 29.792 29.700 0.277 0.000 0.795 139 E HN 0.715 nan 8.360 nan 0.000 0.504 140 Y N 2.281 122.528 120.300 -0.087 0.000 2.811 140 Y HA -0.084 4.466 4.550 -0.000 0.000 0.334 140 Y C -0.218 175.743 175.900 0.102 0.000 1.247 140 Y CA -0.055 57.935 58.100 -0.182 0.000 1.526 140 Y CB 0.419 38.564 38.460 -0.526 0.000 1.284 140 Y HN -0.224 nan 8.280 nan 0.000 0.586 141 D N 8.841 129.022 120.400 -0.366 0.000 2.462 141 D HA 0.233 4.873 4.640 -0.000 0.000 0.245 141 D C -2.053 173.816 176.300 -0.718 0.000 1.122 141 D CA -2.158 51.568 54.000 -0.456 0.000 0.864 141 D CB 1.895 42.598 40.800 -0.162 0.000 1.098 141 D HN 0.396 nan 8.370 nan 0.000 0.541 142 P HA -0.131 nan 4.420 nan 0.000 0.222 142 P C 1.056 178.245 177.300 -0.185 0.000 1.147 142 P CA 0.689 63.526 63.100 -0.439 0.000 0.790 142 P CB 0.276 31.832 31.700 -0.239 0.000 0.780 143 S N -0.950 114.621 115.700 -0.215 0.000 2.527 143 S HA 0.076 4.546 4.470 -0.000 0.000 0.222 143 S C 1.605 176.086 174.600 -0.199 0.000 0.985 143 S CA 0.303 58.409 58.200 -0.158 0.000 0.921 143 S CB -0.477 62.639 63.200 -0.140 0.000 0.772 143 S HN 0.212 nan 8.310 nan 0.000 0.529 144 K N -0.544 119.662 120.400 -0.323 0.000 2.425 144 K HA 0.342 4.662 4.320 -0.000 0.000 0.201 144 K C -0.981 175.234 176.600 -0.641 0.000 1.128 144 K CA 0.047 56.002 56.287 -0.552 0.000 1.000 144 K CB 0.551 32.536 32.500 -0.859 0.000 0.961 144 K HN 0.318 nan 8.250 nan 0.000 0.555 145 F N 0.484 120.477 119.950 0.071 0.000 2.547 145 F HA 0.378 4.905 4.527 -0.000 0.000 0.316 145 F C 0.659 176.577 175.800 0.196 0.000 1.121 145 F CA -1.143 56.959 58.000 0.170 0.000 0.911 145 F CB 1.409 40.596 39.000 0.312 0.000 1.179 145 F HN -0.205 nan 8.300 nan 0.000 0.443 146 N N 0.660 119.562 118.700 0.336 0.000 2.257 146 N HA 0.164 4.903 4.740 -0.000 0.000 0.200 146 N C -0.736 174.890 175.510 0.192 0.000 1.163 146 N CA 0.525 53.707 53.050 0.219 0.000 0.891 146 N CB 1.566 40.136 38.487 0.138 0.000 1.067 146 N HN 0.206 nan 8.380 nan 0.000 0.497 147 V N 3.413 123.463 119.914 0.227 0.000 2.444 147 V HA 0.515 4.635 4.120 -0.000 0.000 0.294 147 V C 0.039 176.216 176.094 0.139 0.000 1.022 147 V CA -0.815 61.580 62.300 0.157 0.000 0.850 147 V CB 1.811 33.719 31.823 0.142 0.000 0.992 147 V HN 0.055 nan 8.190 nan 0.000 0.426 148 I N 1.470 122.091 120.570 0.086 0.000 3.322 148 I HA 0.916 5.086 4.170 -0.000 0.000 0.313 148 I C -0.476 175.655 176.117 0.024 0.000 1.129 148 I CA -0.698 60.630 61.300 0.046 0.000 0.963 148 I CB 2.505 40.593 38.000 0.146 0.000 1.273 148 I HN 0.512 nan 8.210 nan 0.000 0.473 149 S N 0.936 116.629 115.700 -0.011 0.000 2.526 149 S HA 0.394 4.864 4.470 -0.000 0.000 0.293 149 S C -0.298 174.318 174.600 0.026 0.000 1.092 149 S CA -0.603 57.600 58.200 0.005 0.000 0.980 149 S CB 1.389 64.572 63.200 -0.029 0.000 1.048 149 S HN 0.773 nan 8.310 nan 0.000 0.483 150 N N 2.926 121.667 118.700 0.068 0.000 2.276 150 N HA 0.455 5.195 4.740 -0.000 0.000 0.212 150 N C 0.555 176.160 175.510 0.158 0.000 1.127 150 N CA 0.777 53.858 53.050 0.053 0.000 0.834 150 N CB -0.060 38.377 38.487 -0.082 0.000 1.014 150 N HN 1.020 nan 8.380 nan 0.000 0.491 151 A N -0.726 122.175 122.820 0.135 0.000 5.953 151 A HA -0.180 4.140 4.320 -0.000 0.000 0.267 151 A C 0.330 178.040 177.584 0.209 0.000 2.116 151 A CA 0.678 52.790 52.037 0.126 0.000 0.711 151 A CB -2.090 16.958 19.000 0.080 0.000 1.100 151 A HN 0.798 nan 8.150 nan 0.000 0.364 152 S N -1.640 114.126 115.700 0.111 0.000 2.747 152 S HA 0.539 5.009 4.470 -0.000 0.000 0.300 152 S C 1.384 175.990 174.600 0.010 0.000 1.121 152 S CA 0.195 58.371 58.200 -0.040 0.000 0.995 152 S CB 0.995 64.165 63.200 -0.051 0.000 1.113 152 S HN 2.354 nan 8.310 nan 0.000 0.547 153 C N -0.322 118.895 119.300 -0.138 0.000 2.446 153 C HA 0.022 4.482 4.460 -0.000 0.000 0.277 153 C C 2.519 177.532 174.990 0.039 0.000 1.275 153 C CA 1.121 60.212 59.018 0.120 0.000 1.727 153 C CB -2.245 25.641 27.740 0.243 0.000 2.010 153 C HN 0.894 nan 8.230 nan 0.000 0.486 154 T N 1.353 115.933 114.554 0.043 0.000 2.821 154 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 154 T C 1.871 176.456 174.700 -0.192 0.000 1.046 154 T CA 2.300 64.306 62.100 -0.156 0.000 1.139 154 T CB -0.624 68.284 68.868 0.067 0.000 0.871 154 T HN 0.685 nan 8.240 nan 0.000 0.454 155 T N 2.317 116.829 114.554 -0.071 0.000 2.821 155 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 155 T C 1.934 176.601 174.700 -0.055 0.000 1.046 155 T CA 0.713 62.782 62.100 -0.052 0.000 1.139 155 T CB -0.265 68.597 68.868 -0.010 0.000 0.871 155 T HN 0.369 nan 8.240 nan 0.000 0.454 156 N N 0.344 119.031 118.700 -0.021 0.000 2.453 156 N HA -0.055 4.685 4.740 -0.000 0.000 0.183 156 N C 1.996 177.458 175.510 -0.081 0.000 1.041 156 N CA 0.572 53.621 53.050 -0.001 0.000 0.900 156 N CB -0.164 38.388 38.487 0.109 0.000 0.961 156 N HN 0.400 nan 8.380 nan 0.000 0.443 157 C N -0.093 119.062 119.300 -0.241 0.000 2.519 157 C HA 0.158 4.618 4.460 -0.000 0.000 0.281 157 C C 2.557 177.432 174.990 -0.192 0.000 1.331 157 C CA -0.072 58.757 59.018 -0.315 0.000 1.725 157 C CB -0.960 26.265 27.740 -0.857 0.000 2.079 157 C HN 0.301 nan 8.230 nan 0.000 0.496 158 L N 2.119 123.231 121.223 -0.185 0.000 2.072 158 L HA 0.232 4.572 4.340 -0.000 0.000 0.205 158 L C 2.663 179.492 176.870 -0.069 0.000 1.079 158 L CA 2.391 57.166 54.840 -0.107 0.000 0.752 158 L CB -1.035 40.970 42.059 -0.091 0.000 0.906 158 L HN 0.366 nan 8.230 nan 0.000 0.436 159 A N 0.982 123.766 122.820 -0.060 0.000 1.873 159 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 159 A C 0.031 177.592 177.584 -0.038 0.000 1.193 159 A CA 2.180 54.193 52.037 -0.040 0.000 0.629 159 A CB -2.297 16.685 19.000 -0.030 0.000 0.826 159 A HN 0.497 nan 8.150 nan 0.000 0.447 160 P HA -0.157 nan 4.420 nan 0.000 0.215 160 P C 1.718 178.988 177.300 -0.050 0.000 1.153 160 P CA 1.299 64.380 63.100 -0.033 0.000 0.853 160 P CB -0.186 31.506 31.700 -0.013 0.000 0.788 161 L N 0.234 121.421 121.223 -0.060 0.000 2.027 161 L HA -0.025 4.315 4.340 -0.000 0.000 0.206 161 L C 2.553 179.379 176.870 -0.073 0.000 1.074 161 L CA 2.120 56.906 54.840 -0.090 0.000 0.745 161 L CB -1.637 40.371 42.059 -0.085 0.000 0.898 161 L HN -0.092 nan 8.230 nan 0.000 0.433 162 A N -0.421 122.370 122.820 -0.049 0.000 1.933 162 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 162 A C 2.450 180.017 177.584 -0.028 0.000 1.175 162 A CA 1.994 54.014 52.037 -0.029 0.000 0.628 162 A CB -0.664 18.322 19.000 -0.023 0.000 0.814 162 A HN 0.556 nan 8.150 nan 0.000 0.444 163 K N -0.125 120.252 120.400 -0.037 0.000 2.026 163 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 163 K C 1.829 178.396 176.600 -0.054 0.000 1.048 163 K CA 1.742 58.005 56.287 -0.039 0.000 0.929 163 K CB -0.352 32.125 32.500 -0.038 0.000 0.713 163 K HN 0.481 nan 8.250 nan 0.000 0.439 164 I N 1.332 121.862 120.570 -0.067 0.000 2.179 164 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 164 I C 2.193 178.260 176.117 -0.083 0.000 1.088 164 I CA 0.769 62.014 61.300 -0.091 0.000 1.357 164 I CB -0.263 37.670 38.000 -0.112 0.000 1.051 164 I HN 0.208 nan 8.210 nan 0.000 0.409 165 I N 0.759 121.315 120.570 -0.024 0.000 2.202 165 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 165 I C 2.311 178.468 176.117 0.067 0.000 1.091 165 I CA 1.639 62.998 61.300 0.098 0.000 1.368 165 I CB -1.751 36.309 38.000 0.099 0.000 1.058 165 I HN 0.323 nan 8.210 nan 0.000 0.410 166 N N 1.302 120.011 118.700 0.015 0.000 2.120 166 N HA -0.193 4.546 4.740 -0.000 0.000 0.188 166 N C 1.412 176.896 175.510 -0.043 0.000 1.024 166 N CA 1.518 54.571 53.050 0.005 0.000 0.852 166 N CB -0.029 38.457 38.487 -0.002 0.000 1.003 166 N HN 0.187 nan 8.380 nan 0.000 0.424 167 D N -0.119 120.233 120.400 -0.080 0.000 2.097 167 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 167 D C 1.739 177.924 176.300 -0.191 0.000 0.989 167 D CA 0.999 54.931 54.000 -0.113 0.000 0.827 167 D CB 0.002 40.734 40.800 -0.113 0.000 0.966 167 D HN 0.180 nan 8.370 nan 0.000 0.456 168 K N -0.672 119.527 120.400 -0.334 0.000 2.067 168 K HA 0.053 4.372 4.320 -0.000 0.000 0.203 168 K C 1.827 177.996 176.600 -0.719 0.000 1.048 168 K CA 0.671 56.565 56.287 -0.655 0.000 0.954 168 K CB -0.095 31.731 32.500 -1.123 0.000 0.737 168 K HN 0.218 nan 8.250 nan 0.000 0.444 169 F N -0.591 119.347 119.950 -0.020 0.000 2.637 169 F HA 0.319 4.846 4.527 -0.000 0.000 0.284 169 F C 0.777 176.575 175.800 -0.004 0.000 1.105 169 F CA 0.148 58.142 58.000 -0.009 0.000 1.356 169 F CB 0.097 39.094 39.000 -0.005 0.000 1.096 169 F HN 0.069 nan 8.300 nan 0.000 0.616 170 G N 2.042 110.922 108.800 0.134 0.000 3.322 170 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.686 170 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.686 170 G C -0.824 174.133 174.900 0.095 0.000 1.015 170 G CA -0.936 44.213 45.100 0.082 0.000 0.826 170 G HN 0.174 nan 8.290 nan 0.000 0.538 171 I N 3.119 123.729 120.570 0.066 0.000 2.304 171 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 171 I C 1.677 177.822 176.117 0.048 0.000 1.018 171 I CA -0.873 60.465 61.300 0.062 0.000 1.260 171 I CB 1.392 39.421 38.000 0.048 0.000 1.390 171 I HN 0.339 nan 8.210 nan 0.000 0.475 172 V N 5.485 125.430 119.914 0.051 0.000 2.346 172 V HA -0.067 4.053 4.120 -0.000 0.000 0.244 172 V C 0.580 176.694 176.094 0.033 0.000 1.037 172 V CA 1.319 63.641 62.300 0.036 0.000 1.029 172 V CB -0.595 31.246 31.823 0.031 0.000 0.663 172 V HN 0.923 nan 8.190 nan 0.000 0.454 173 E N -1.212 119.016 120.200 0.048 0.000 2.378 173 E HA 0.601 4.951 4.350 -0.000 0.000 0.283 173 E C -0.645 176.000 176.600 0.074 0.000 0.979 173 E CA -0.508 55.920 56.400 0.048 0.000 0.795 173 E CB 1.792 31.513 29.700 0.036 0.000 1.221 173 E HN 0.162 nan 8.360 nan 0.000 0.428 174 G N 1.496 110.331 108.800 0.059 0.000 2.696 174 G HA2 0.619 4.579 3.960 -0.000 0.000 0.295 174 G HA3 0.619 4.579 3.960 -0.000 0.000 0.295 174 G C -1.544 173.384 174.900 0.046 0.000 1.398 174 G CA -0.862 44.276 45.100 0.063 0.000 0.920 174 G HN 0.371 nan 8.290 nan 0.000 0.492 175 L N 1.644 122.894 121.223 0.045 0.000 2.385 175 L HA 0.674 5.014 4.340 -0.000 0.000 0.273 175 L C -0.153 176.722 176.870 0.009 0.000 0.990 175 L CA -0.744 54.113 54.840 0.028 0.000 0.821 175 L CB 2.379 44.463 42.059 0.042 0.000 1.279 175 L HN 0.490 nan 8.230 nan 0.000 0.412 176 M N 2.132 121.734 119.600 0.003 0.000 2.535 176 M HA 0.593 5.073 4.480 -0.000 0.000 0.314 176 M C -1.477 174.821 176.300 -0.003 0.000 1.153 176 M CA -0.101 55.196 55.300 -0.006 0.000 0.924 176 M CB 2.405 35.001 32.600 -0.007 0.000 1.710 176 M HN 0.524 nan 8.290 nan 0.000 0.451 177 T N 1.882 116.431 114.554 -0.007 0.000 2.881 177 T HA 0.411 4.761 4.350 -0.000 0.000 0.290 177 T C -1.093 173.612 174.700 0.009 0.000 1.000 177 T CA -0.386 61.714 62.100 0.000 0.000 0.978 177 T CB 1.730 70.591 68.868 -0.011 0.000 0.997 177 T HN 0.705 nan 8.240 nan 0.000 0.443 178 T N 2.553 117.133 114.554 0.044 0.000 2.786 178 T HA 0.516 4.866 4.350 -0.000 0.000 0.283 178 T C -0.524 174.221 174.700 0.075 0.000 0.992 178 T CA -0.470 61.682 62.100 0.087 0.000 0.954 178 T CB 0.455 69.446 68.868 0.205 0.000 0.934 178 T HN 0.335 nan 8.240 nan 0.000 0.440 179 V N 7.477 127.398 119.914 0.011 0.000 2.389 179 V HA 0.307 4.427 4.120 -0.000 0.000 0.264 179 V C 0.329 176.425 176.094 0.004 0.000 1.049 179 V CA -0.562 61.740 62.300 0.003 0.000 0.932 179 V CB 0.207 32.001 31.823 -0.049 0.000 1.011 179 V HN 0.792 nan 8.190 nan 0.000 0.475 180 H N 3.580 122.630 119.070 -0.032 0.000 2.469 180 H HA 0.429 4.985 4.556 -0.000 0.000 0.342 180 H C 0.263 175.567 175.328 -0.040 0.000 1.115 180 H CA -0.341 55.676 56.048 -0.051 0.000 1.204 180 H CB 2.103 31.856 29.762 -0.015 0.000 1.492 180 H HN 0.717 nan 8.280 nan 0.000 0.499 181 S N 3.930 119.614 115.700 -0.026 0.000 2.589 181 S HA 0.178 4.648 4.470 -0.000 0.000 0.265 181 S C 0.485 175.191 174.600 0.176 0.000 1.342 181 S CA -0.883 57.345 58.200 0.046 0.000 1.005 181 S CB 0.433 63.611 63.200 -0.036 0.000 0.909 181 S HN 0.480 nan 8.310 nan 0.000 0.555 182 L N 0.244 121.522 121.223 0.092 0.000 2.476 182 L HA 0.651 4.991 4.340 -0.000 0.000 0.264 182 L C 0.598 177.510 176.870 0.071 0.000 1.224 182 L CA -0.282 54.602 54.840 0.073 0.000 0.821 182 L CB -0.817 41.264 42.059 0.037 0.000 1.101 182 L HN 0.948 nan 8.230 nan 0.000 0.488 183 T N -3.244 111.330 114.554 0.034 0.000 2.864 183 T HA 0.721 5.071 4.350 -0.000 0.000 0.289 183 T C 0.838 175.538 174.700 -0.001 0.000 1.082 183 T CA -0.397 61.713 62.100 0.018 0.000 1.009 183 T CB 1.310 70.171 68.868 -0.012 0.000 1.234 183 T HN 0.818 nan 8.240 nan 0.000 0.526 184 A N 0.759 123.574 122.820 -0.008 0.000 2.076 184 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 184 A C 2.038 179.606 177.584 -0.027 0.000 1.160 184 A CA 1.361 53.387 52.037 -0.018 0.000 0.653 184 A CB -1.061 17.924 19.000 -0.024 0.000 0.801 184 A HN 0.796 nan 8.150 nan 0.000 0.455 185 N N 0.076 118.759 118.700 -0.029 0.000 2.331 185 N HA -0.065 4.675 4.740 -0.000 0.000 0.180 185 N C 0.711 176.208 175.510 -0.020 0.000 1.019 185 N CA 0.525 53.556 53.050 -0.031 0.000 0.881 185 N CB -0.105 38.361 38.487 -0.036 0.000 0.972 185 N HN 0.694 nan 8.380 nan 0.000 0.435 186 Q N 0.293 120.084 119.800 -0.015 0.000 2.396 186 Q HA 0.391 4.731 4.340 -0.000 0.000 0.221 186 Q C -0.227 175.768 176.000 -0.007 0.000 1.025 186 Q CA -0.041 55.758 55.803 -0.007 0.000 0.946 186 Q CB 1.238 29.975 28.738 -0.001 0.000 1.224 186 Q HN 0.115 nan 8.270 nan 0.000 0.539 187 L N 0.036 121.256 121.223 -0.005 0.000 2.342 187 L HA 0.304 4.644 4.340 -0.000 0.000 0.271 187 L C 1.359 178.227 176.870 -0.004 0.000 1.008 187 L CA -0.554 54.281 54.840 -0.007 0.000 0.818 187 L CB 1.683 43.735 42.059 -0.011 0.000 1.296 187 L HN 0.838 nan 8.230 nan 0.000 0.427 188 T N -1.465 113.086 114.554 -0.005 0.000 2.951 188 T HA 0.016 4.366 4.350 -0.000 0.000 0.268 188 T C 0.488 175.186 174.700 -0.005 0.000 1.073 188 T CA 0.778 62.877 62.100 -0.002 0.000 1.134 188 T CB -0.182 68.685 68.868 -0.001 0.000 0.884 188 T HN 0.436 nan 8.240 nan 0.000 0.479 189 V N -2.165 117.744 119.914 -0.009 0.000 3.078 189 V HA 0.546 4.666 4.120 -0.000 0.000 0.311 189 V C -1.541 174.542 176.094 -0.018 0.000 1.138 189 V CA -1.625 60.668 62.300 -0.012 0.000 1.007 189 V CB 1.820 33.636 31.823 -0.013 0.000 1.045 189 V HN -0.031 nan 8.190 nan 0.000 0.432 190 D N 2.066 122.453 120.400 -0.022 0.000 2.520 190 D HA 0.490 5.130 4.640 -0.000 0.000 0.243 190 D C 0.405 176.679 176.300 -0.043 0.000 1.160 190 D CA 1.850 55.831 54.000 -0.033 0.000 0.877 190 D CB 0.921 41.698 40.800 -0.038 0.000 1.150 190 D HN 1.231 nan 8.370 nan 0.000 0.494 191 G N 1.973 110.743 108.800 -0.050 0.000 2.600 191 G HA2 0.516 4.475 3.960 -0.000 0.000 0.293 191 G HA3 0.516 4.475 3.960 -0.000 0.000 0.293 191 G C -3.061 171.797 174.900 -0.070 0.000 1.408 191 G CA -1.006 44.060 45.100 -0.057 0.000 0.782 191 G HN 0.219 nan 8.290 nan 0.000 0.482 192 P HA 0.329 nan 4.420 nan 0.000 0.281 192 P C -0.065 177.223 177.300 -0.020 0.000 1.252 192 P CA -0.002 63.056 63.100 -0.070 0.000 0.778 192 P CB 1.461 33.122 31.700 -0.066 0.000 0.895 193 S N 2.556 118.265 115.700 0.017 0.000 2.576 193 S HA 0.095 4.565 4.470 -0.000 0.000 0.276 193 S C 0.445 175.070 174.600 0.041 0.000 1.339 193 S CA -0.527 57.698 58.200 0.042 0.000 1.039 193 S CB 0.337 63.590 63.200 0.090 0.000 0.902 193 S HN 0.397 nan 8.310 nan 0.000 0.516 194 K N 1.170 121.582 120.400 0.020 0.000 2.466 194 K HA 0.172 4.491 4.320 -0.000 0.000 0.278 194 K C 1.231 177.849 176.600 0.030 0.000 1.048 194 K CA 0.953 57.249 56.287 0.014 0.000 1.088 194 K CB -0.521 31.975 32.500 -0.007 0.000 0.884 194 K HN 0.911 nan 8.250 nan 0.000 0.478 195 G N 2.880 111.703 108.800 0.037 0.000 2.199 195 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.254 195 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.254 195 G C 0.667 175.616 174.900 0.081 0.000 0.982 195 G CA 0.217 45.345 45.100 0.046 0.000 0.632 195 G HN 1.453 nan 8.290 nan 0.000 0.529 196 G N -0.333 108.536 108.800 0.116 0.000 2.305 196 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.287 196 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.287 196 G C 0.940 176.000 174.900 0.267 0.000 1.036 196 G CA 1.833 47.069 45.100 0.227 0.000 0.887 196 G HN 0.921 nan 8.290 nan 0.000 0.505 197 K N -0.853 119.640 120.400 0.155 0.000 2.157 197 K HA 0.067 4.387 4.320 -0.000 0.000 0.207 197 K C 0.623 177.230 176.600 0.012 0.000 1.030 197 K CA 0.265 56.576 56.287 0.041 0.000 0.965 197 K CB 0.237 32.743 32.500 0.009 0.000 0.877 197 K HN 0.195 nan 8.250 nan 0.000 0.460 198 D N 0.413 120.861 120.400 0.079 0.000 2.494 198 D HA -0.011 4.629 4.640 -0.000 0.000 0.217 198 D C 0.270 176.703 176.300 0.223 0.000 1.153 198 D CA -0.277 53.770 54.000 0.078 0.000 0.954 198 D CB 0.152 40.976 40.800 0.040 0.000 1.034 198 D HN 0.111 nan 8.370 nan 0.000 0.518 199 W N 2.903 124.195 121.300 -0.013 0.000 2.338 199 W HA -0.103 4.556 4.660 -0.000 0.000 0.304 199 W C 2.073 178.586 176.519 -0.012 0.000 1.212 199 W CA 0.381 57.719 57.345 -0.011 0.000 1.264 199 W CB -0.518 28.936 29.460 -0.009 0.000 1.142 199 W HN 0.438 nan 8.180 nan 0.000 0.512 200 R N -0.053 120.581 120.500 0.223 0.000 2.096 200 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 200 R C 2.211 178.557 176.300 0.076 0.000 1.127 200 R CA 1.497 57.669 56.100 0.120 0.000 0.968 200 R CB -1.091 29.257 30.300 0.080 0.000 0.861 200 R HN 0.097 nan 8.270 nan 0.000 0.440 201 A N 0.923 123.786 122.820 0.072 0.000 2.125 201 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 201 A C 2.086 179.690 177.584 0.034 0.000 1.156 201 A CA 1.479 53.540 52.037 0.040 0.000 0.671 201 A CB -0.487 18.530 19.000 0.029 0.000 0.794 201 A HN 0.445 nan 8.150 nan 0.000 0.459 202 G N -1.147 107.681 108.800 0.046 0.000 3.042 202 G HA2 0.166 4.126 3.960 -0.000 0.000 0.212 202 G HA3 0.166 4.126 3.960 -0.000 0.000 0.212 202 G C 0.603 175.504 174.900 0.001 0.000 1.166 202 G CA -0.459 44.651 45.100 0.016 0.000 0.767 202 G HN 0.221 nan 8.290 nan 0.000 0.546 203 R N -0.008 120.499 120.500 0.012 0.000 2.410 203 R HA 0.187 4.527 4.340 -0.000 0.000 0.288 203 R C 0.107 176.409 176.300 0.003 0.000 1.051 203 R CA -0.975 55.127 56.100 0.004 0.000 1.021 203 R CB 0.657 30.966 30.300 0.014 0.000 1.032 203 R HN 0.050 nan 8.270 nan 0.000 0.481 204 C N 2.830 122.128 119.300 -0.003 0.000 1.608 204 C HA -0.121 4.339 4.460 -0.000 0.000 0.446 204 C C 1.939 176.931 174.990 0.004 0.000 1.493 204 C CA 0.435 59.452 59.018 -0.001 0.000 1.582 204 C CB -1.463 26.275 27.740 -0.002 0.000 2.929 204 C HN 0.826 nan 8.230 nan 0.000 0.594 205 A N 4.959 127.782 122.820 0.005 0.000 2.014 205 A HA 0.134 4.454 4.320 -0.000 0.000 0.218 205 A C 2.246 179.835 177.584 0.010 0.000 1.163 205 A CA 1.633 53.675 52.037 0.009 0.000 0.652 205 A CB -0.739 18.266 19.000 0.008 0.000 0.808 205 A HN 1.293 nan 8.150 nan 0.000 0.449 206 G N 0.408 109.212 108.800 0.007 0.000 2.534 206 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.217 206 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.217 206 G C 0.850 175.755 174.900 0.007 0.000 1.128 206 G CA 1.082 46.186 45.100 0.007 0.000 0.784 206 G HN 0.727 nan 8.290 nan 0.000 0.542 207 N N -0.882 117.822 118.700 0.007 0.000 2.240 207 N HA 0.091 4.831 4.740 -0.000 0.000 0.240 207 N C -0.584 174.931 175.510 0.008 0.000 1.277 207 N CA -0.503 52.551 53.050 0.007 0.000 0.873 207 N CB -0.018 38.471 38.487 0.004 0.000 1.222 207 N HN -0.005 nan 8.380 nan 0.000 0.507 208 N N 0.629 119.336 118.700 0.011 0.000 2.272 208 N HA 0.441 5.181 4.740 -0.000 0.000 0.305 208 N C -0.944 174.576 175.510 0.016 0.000 1.103 208 N CA -0.430 52.628 53.050 0.013 0.000 0.791 208 N CB 2.403 40.899 38.487 0.014 0.000 1.356 208 N HN 0.037 nan 8.380 nan 0.000 0.486 209 I N 2.338 122.918 120.570 0.016 0.000 2.321 209 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 209 I C -0.128 176.001 176.117 0.019 0.000 0.998 209 I CA -0.379 60.931 61.300 0.017 0.000 1.227 209 I CB 0.862 38.871 38.000 0.015 0.000 1.368 209 I HN 0.253 nan 8.210 nan 0.000 0.466 210 I N 8.675 129.258 120.570 0.021 0.000 2.390 210 I HA 0.323 4.493 4.170 -0.000 0.000 0.283 210 I C -2.369 173.760 176.117 0.019 0.000 1.016 210 I CA -2.028 59.285 61.300 0.022 0.000 1.151 210 I CB 1.463 39.476 38.000 0.022 0.000 1.293 210 I HN 0.208 nan 8.210 nan 0.000 0.458 211 P HA 0.188 nan 4.420 nan 0.000 0.266 211 P C -0.698 176.606 177.300 0.007 0.000 1.195 211 P CA 0.048 63.155 63.100 0.012 0.000 0.768 211 P CB 0.873 32.580 31.700 0.011 0.000 0.838 212 A N 1.934 124.753 122.820 -0.001 0.000 2.587 212 A HA 0.673 4.993 4.320 -0.000 0.000 0.293 212 A C -0.665 176.908 177.584 -0.018 0.000 1.087 212 A CA -0.432 51.598 52.037 -0.012 0.000 0.692 212 A CB 1.101 20.087 19.000 -0.024 0.000 1.291 212 A HN 0.352 nan 8.150 nan 0.000 0.407 213 S N 0.002 115.687 115.700 -0.027 0.000 2.617 213 S HA 0.851 5.321 4.470 -0.000 0.000 0.283 213 S C -0.343 174.237 174.600 -0.033 0.000 1.189 213 S CA -0.282 57.901 58.200 -0.028 0.000 1.036 213 S CB 1.382 64.562 63.200 -0.032 0.000 1.014 213 S HN 0.810 nan 8.310 nan 0.000 0.522 214 T N 0.615 115.153 114.554 -0.026 0.000 3.012 214 T HA 0.468 4.818 4.350 -0.000 0.000 0.330 214 T C 0.647 175.334 174.700 -0.022 0.000 1.321 214 T CA -0.729 61.355 62.100 -0.028 0.000 1.067 214 T CB 1.639 70.496 68.868 -0.018 0.000 1.235 214 T HN 0.672 nan 8.240 nan 0.000 0.479 215 G N 0.218 109.004 108.800 -0.024 0.000 3.233 215 G HA2 0.399 4.359 3.960 -0.000 0.000 0.234 215 G HA3 0.399 4.359 3.960 -0.000 0.000 0.234 215 G C 1.435 176.322 174.900 -0.020 0.000 1.137 215 G CA 0.456 45.544 45.100 -0.021 0.000 0.763 215 G HN 0.863 nan 8.290 nan 0.000 0.549 216 A N 1.539 124.348 122.820 -0.019 0.000 1.884 216 A HA 0.062 4.382 4.320 -0.000 0.000 0.219 216 A C 2.785 180.355 177.584 -0.022 0.000 1.197 216 A CA 2.477 54.502 52.037 -0.020 0.000 0.637 216 A CB -0.825 18.166 19.000 -0.016 0.000 0.827 216 A HN 0.796 nan 8.150 nan 0.000 0.450 217 A N -0.841 121.969 122.820 -0.017 0.000 1.902 217 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 217 A C 2.161 179.736 177.584 -0.015 0.000 1.181 217 A CA 1.930 53.957 52.037 -0.016 0.000 0.623 217 A CB -0.444 18.550 19.000 -0.009 0.000 0.818 217 A HN 0.546 nan 8.150 nan 0.000 0.443 218 K N -0.612 119.779 120.400 -0.015 0.000 2.057 218 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 218 K C 2.275 178.863 176.600 -0.019 0.000 1.050 218 K CA 0.992 57.270 56.287 -0.015 0.000 0.935 218 K CB -0.295 32.196 32.500 -0.015 0.000 0.715 218 K HN 0.440 nan 8.250 nan 0.000 0.439 219 A N 0.885 123.691 122.820 -0.023 0.000 1.978 219 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 219 A C 2.203 179.768 177.584 -0.031 0.000 1.170 219 A CA 1.309 53.328 52.037 -0.030 0.000 0.636 219 A CB -0.543 18.439 19.000 -0.030 0.000 0.810 219 A HN 0.101 nan 8.150 nan 0.000 0.448 220 V N -0.211 119.687 119.914 -0.026 0.000 2.594 220 V HA -0.178 3.942 4.120 -0.000 0.000 0.253 220 V C 2.618 178.699 176.094 -0.021 0.000 1.069 220 V CA 1.762 64.047 62.300 -0.025 0.000 1.082 220 V CB -1.105 30.703 31.823 -0.024 0.000 0.680 220 V HN 0.637 nan 8.190 nan 0.000 0.469 221 G N -0.961 107.828 108.800 -0.018 0.000 2.598 221 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.215 221 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.215 221 G C 1.611 176.501 174.900 -0.017 0.000 1.131 221 G CA 0.316 45.408 45.100 -0.014 0.000 0.785 221 G HN 0.466 nan 8.290 nan 0.000 0.539 222 K N -0.475 119.909 120.400 -0.026 0.000 2.313 222 K HA 0.175 4.495 4.320 -0.000 0.000 0.197 222 K C 2.281 178.857 176.600 -0.040 0.000 1.061 222 K CA 0.070 56.337 56.287 -0.034 0.000 0.980 222 K CB 0.329 32.800 32.500 -0.048 0.000 0.888 222 K HN 0.157 nan 8.250 nan 0.000 0.502 223 V N 1.618 121.507 119.914 -0.041 0.000 2.719 223 V HA -0.027 4.093 4.120 -0.000 0.000 0.252 223 V C 1.031 177.117 176.094 -0.013 0.000 1.065 223 V CA 1.145 63.424 62.300 -0.035 0.000 1.086 223 V CB -0.087 31.716 31.823 -0.034 0.000 0.700 223 V HN 0.195 nan 8.190 nan 0.000 0.467 224 I N 0.123 120.685 120.570 -0.013 0.000 2.698 224 I HA 0.227 4.397 4.170 -0.000 0.000 0.276 224 I C -1.915 174.198 176.117 -0.006 0.000 1.166 224 I CA -1.466 59.830 61.300 -0.007 0.000 1.101 224 I CB 1.771 39.765 38.000 -0.010 0.000 1.305 224 I HN 0.070 nan 8.210 nan 0.000 0.526 225 P HA -0.293 nan 4.420 nan 0.000 0.218 225 P C 1.685 178.985 177.300 0.000 0.000 1.152 225 P CA 1.630 64.730 63.100 -0.000 0.000 0.857 225 P CB 0.331 32.035 31.700 0.006 0.000 0.787 226 A N -1.089 121.731 122.820 0.000 0.000 2.024 226 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 226 A C 1.915 179.500 177.584 0.001 0.000 1.164 226 A CA 1.378 53.415 52.037 0.000 0.000 0.643 226 A CB -1.448 17.551 19.000 -0.001 0.000 0.806 226 A HN 0.206 nan 8.150 nan 0.000 0.451 227 L N -0.486 120.737 121.223 -0.001 0.000 2.628 227 L HA 0.093 4.433 4.340 -0.000 0.000 0.229 227 L C 0.564 177.434 176.870 -0.000 0.000 1.137 227 L CA -0.461 54.380 54.840 0.001 0.000 0.909 227 L CB -0.650 41.408 42.059 -0.001 0.000 1.137 227 L HN 0.320 nan 8.230 nan 0.000 0.470 228 N N 1.175 119.874 118.700 -0.002 0.000 2.411 228 N HA 0.115 4.855 4.740 -0.000 0.000 0.261 228 N C 1.262 176.771 175.510 -0.001 0.000 1.248 228 N CA 1.357 54.406 53.050 -0.003 0.000 0.885 228 N CB 0.573 39.058 38.487 -0.002 0.000 1.062 228 N HN 0.305 nan 8.380 nan 0.000 0.471 229 G N 2.985 111.785 108.800 -0.001 0.000 2.184 229 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.264 229 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.264 229 G C 0.765 175.667 174.900 0.003 0.000 0.975 229 G CA 0.615 45.715 45.100 0.000 0.000 0.642 229 G HN 0.651 nan 8.290 nan 0.000 0.536 230 K N -0.698 119.705 120.400 0.005 0.000 2.358 230 K HA 0.471 4.791 4.320 -0.000 0.000 0.197 230 K C 0.564 177.173 176.600 0.014 0.000 1.025 230 K CA 0.253 56.547 56.287 0.011 0.000 1.104 230 K CB 0.541 33.048 32.500 0.013 0.000 0.855 230 K HN 0.396 nan 8.250 nan 0.000 0.531 231 L N -0.303 120.925 121.223 0.008 0.000 2.409 231 L HA 0.442 4.782 4.340 -0.000 0.000 0.262 231 L C -0.490 176.382 176.870 0.003 0.000 0.992 231 L CA -0.734 54.110 54.840 0.008 0.000 0.817 231 L CB 2.422 44.483 42.059 0.003 0.000 1.350 231 L HN -0.213 nan 8.230 nan 0.000 0.411 232 T N 0.296 114.853 114.554 0.005 0.000 2.802 232 T HA 0.835 5.185 4.350 -0.000 0.000 0.311 232 T C -0.967 173.735 174.700 0.002 0.000 1.405 232 T CA 0.106 62.207 62.100 0.001 0.000 1.016 232 T CB 2.150 71.019 68.868 0.001 0.000 1.352 232 T HN 0.968 nan 8.240 nan 0.000 0.498 233 G N 1.080 109.879 108.800 -0.001 0.000 2.554 233 G HA2 0.675 4.635 3.960 -0.000 0.000 0.306 233 G HA3 0.675 4.635 3.960 -0.000 0.000 0.306 233 G C -1.465 173.435 174.900 -0.001 0.000 1.320 233 G CA -0.314 44.786 45.100 0.001 0.000 0.800 233 G HN 1.056 nan 8.290 nan 0.000 0.481 234 M N -1.631 117.971 119.600 0.003 0.000 2.755 234 M HA 0.916 5.396 4.480 -0.000 0.000 0.273 234 M C -0.862 175.445 176.300 0.013 0.000 1.278 234 M CA -1.033 54.268 55.300 0.002 0.000 0.819 234 M CB 1.865 34.465 32.600 0.000 0.000 1.694 234 M HN 1.553 nan 8.290 nan 0.000 0.460 235 A N 0.916 123.743 122.820 0.011 0.000 2.423 235 A HA 0.947 5.267 4.320 -0.000 0.000 0.304 235 A C -1.321 176.277 177.584 0.023 0.000 1.104 235 A CA -0.840 51.214 52.037 0.028 0.000 0.757 235 A CB 1.527 20.537 19.000 0.016 0.000 1.313 235 A HN 0.845 nan 8.150 nan 0.000 0.423 236 I N 1.457 122.050 120.570 0.039 0.000 2.468 236 I HA 0.309 4.479 4.170 -0.000 0.000 0.284 236 I C -0.236 175.911 176.117 0.050 0.000 1.038 236 I CA -0.360 60.959 61.300 0.031 0.000 1.083 236 I CB 1.814 39.826 38.000 0.020 0.000 1.223 236 I HN 0.677 nan 8.210 nan 0.000 0.443 237 R N 4.973 125.498 120.500 0.041 0.000 2.340 237 R HA 0.581 4.921 4.340 -0.000 0.000 0.300 237 R C -0.457 175.869 176.300 0.043 0.000 1.069 237 R CA -0.430 55.702 56.100 0.054 0.000 0.984 237 R CB 1.525 31.843 30.300 0.030 0.000 1.003 237 R HN 0.502 nan 8.270 nan 0.000 0.459 238 V N 0.577 120.520 119.914 0.049 0.000 3.074 238 V HA 0.447 4.567 4.120 -0.000 0.000 0.314 238 V C -2.318 173.796 176.094 0.032 0.000 1.117 238 V CA -2.420 59.901 62.300 0.034 0.000 1.014 238 V CB 2.210 34.051 31.823 0.030 0.000 1.057 238 V HN 0.504 nan 8.190 nan 0.000 0.438 239 P HA -0.062 nan 4.420 nan 0.000 0.222 239 P C 0.745 178.055 177.300 0.016 0.000 1.142 239 P CA 1.497 64.608 63.100 0.019 0.000 0.788 239 P CB -0.435 31.273 31.700 0.014 0.000 0.767 240 T N -2.818 111.747 114.554 0.018 0.000 2.940 240 T HA 0.074 4.424 4.350 -0.000 0.000 0.309 240 T C -1.408 173.295 174.700 0.005 0.000 1.056 240 T CA -1.456 60.650 62.100 0.010 0.000 1.137 240 T CB 0.430 69.307 68.868 0.016 0.000 0.976 240 T HN 0.070 nan 8.240 nan 0.000 0.547 241 P HA 0.067 nan 4.420 nan 0.000 0.221 241 P C 0.048 177.338 177.300 -0.017 0.000 1.150 241 P CA 1.052 64.145 63.100 -0.013 0.000 0.800 241 P CB 0.145 31.827 31.700 -0.030 0.000 0.787 242 D N -2.284 118.099 120.400 -0.029 0.000 2.685 242 D HA 0.377 5.017 4.640 -0.000 0.000 0.236 242 D C -1.635 174.640 176.300 -0.042 0.000 1.233 242 D CA -0.419 53.562 54.000 -0.032 0.000 0.760 242 D CB 1.417 42.199 40.800 -0.030 0.000 1.410 242 D HN -0.228 nan 8.370 nan 0.000 0.439 243 V N 0.720 120.581 119.914 -0.089 0.000 3.256 243 V HA 0.098 4.218 4.120 -0.000 0.000 0.469 243 V C -0.539 175.406 176.094 -0.248 0.000 0.682 243 V CA 0.088 62.324 62.300 -0.108 0.000 2.010 243 V CB -0.707 31.146 31.823 0.050 0.000 2.471 243 V HN 0.685 nan 8.190 nan 0.000 0.498 244 S N 2.034 117.411 115.700 -0.539 0.000 2.704 244 S HA 0.938 5.408 4.470 -0.000 0.000 0.296 244 S C -0.668 173.631 174.600 -0.501 0.000 1.138 244 S CA -0.249 57.531 58.200 -0.699 0.000 0.875 244 S CB 2.526 64.899 63.200 -1.378 0.000 1.151 244 S HN 1.784 nan 8.310 nan 0.000 0.500 245 V N 1.275 121.001 119.914 -0.314 0.000 2.851 245 V HA 0.641 4.761 4.120 -0.000 0.000 0.307 245 V C -1.388 174.667 176.094 -0.064 0.000 1.129 245 V CA -0.454 61.676 62.300 -0.284 0.000 0.932 245 V CB 1.850 33.133 31.823 -0.900 0.000 1.024 245 V HN 0.679 nan 8.190 nan 0.000 0.426 246 V N 5.349 125.264 119.914 0.002 0.000 2.481 246 V HA 0.500 4.620 4.120 -0.000 0.000 0.286 246 V C -0.359 175.678 176.094 -0.094 0.000 1.042 246 V CA -0.251 62.047 62.300 -0.004 0.000 0.928 246 V CB 1.748 33.563 31.823 -0.014 0.000 0.986 246 V HN 0.939 nan 8.190 nan 0.000 0.462 247 D N 4.790 125.146 120.400 -0.072 0.000 2.461 247 D HA 0.262 4.902 4.640 -0.000 0.000 0.240 247 D C -1.099 175.169 176.300 -0.053 0.000 1.094 247 D CA -0.428 53.521 54.000 -0.085 0.000 0.868 247 D CB 1.581 42.327 40.800 -0.090 0.000 1.062 247 D HN 0.336 nan 8.370 nan 0.000 0.530 248 L N 3.729 124.928 121.223 -0.041 0.000 2.262 248 L HA 0.446 4.786 4.340 -0.000 0.000 0.288 248 L C -0.645 176.195 176.870 -0.050 0.000 1.035 248 L CA -0.103 54.720 54.840 -0.029 0.000 0.820 248 L CB 1.481 43.536 42.059 -0.007 0.000 1.204 248 L HN 0.127 nan 8.230 nan 0.000 0.424 249 T N 5.185 119.702 114.554 -0.063 0.000 2.743 249 T HA 0.561 4.911 4.350 -0.000 0.000 0.292 249 T C -0.413 174.267 174.700 -0.033 0.000 0.972 249 T CA -0.309 61.714 62.100 -0.129 0.000 0.967 249 T CB 0.076 68.858 68.868 -0.144 0.000 0.926 249 T HN 0.823 nan 8.240 nan 0.000 0.459 250 C N 2.288 121.571 119.300 -0.027 0.000 2.994 250 C HA 0.883 5.343 4.460 -0.000 0.000 0.305 250 C C -0.820 174.312 174.990 0.237 0.000 1.251 250 C CA -1.470 57.615 59.018 0.111 0.000 1.478 250 C CB 1.231 29.010 27.740 0.065 0.000 1.922 250 C HN 0.733 nan 8.230 nan 0.000 0.472 251 K N 1.633 122.190 120.400 0.261 0.000 2.183 251 K HA 0.770 5.090 4.320 -0.000 0.000 0.274 251 K C -0.929 175.746 176.600 0.125 0.000 1.009 251 K CA -0.413 56.014 56.287 0.235 0.000 0.888 251 K CB 0.425 32.992 32.500 0.112 0.000 1.078 251 K HN 0.797 nan 8.250 nan 0.000 0.459 252 L N 3.563 124.848 121.223 0.104 0.000 2.343 252 L HA 0.472 4.812 4.340 -0.000 0.000 0.275 252 L C 1.022 177.936 176.870 0.074 0.000 1.056 252 L CA -0.695 54.196 54.840 0.085 0.000 0.804 252 L CB 1.755 43.847 42.059 0.054 0.000 1.203 252 L HN 0.873 nan 8.230 nan 0.000 0.440 253 A N 2.236 125.107 122.820 0.085 0.000 2.067 253 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 253 A C 0.725 178.353 177.584 0.074 0.000 1.156 253 A CA 0.931 53.007 52.037 0.066 0.000 0.683 253 A CB 0.019 19.054 19.000 0.058 0.000 0.808 253 A HN 0.703 nan 8.150 nan 0.000 0.455 254 K N 0.443 120.911 120.400 0.114 0.000 2.378 254 K HA 0.403 4.723 4.320 -0.000 0.000 0.252 254 K C -3.023 173.640 176.600 0.105 0.000 0.931 254 K CA -2.367 53.995 56.287 0.125 0.000 0.794 254 K CB 2.212 34.822 32.500 0.183 0.000 1.181 254 K HN 0.001 nan 8.250 nan 0.000 0.425 255 P HA 0.066 nan 4.420 nan 0.000 0.268 255 P C -1.262 175.995 177.300 -0.071 0.000 1.205 255 P CA -0.157 62.942 63.100 -0.001 0.000 0.771 255 P CB 0.931 32.639 31.700 0.013 0.000 0.858 256 A N 1.913 124.609 122.820 -0.207 0.000 2.513 256 A HA 0.534 4.854 4.320 -0.000 0.000 0.296 256 A C -0.006 177.418 177.584 -0.267 0.000 1.052 256 A CA -0.515 51.275 52.037 -0.412 0.000 0.714 256 A CB 0.868 19.109 19.000 -1.265 0.000 1.279 256 A HN 0.576 nan 8.150 nan 0.000 0.397 257 S N 1.869 117.470 115.700 -0.166 0.000 2.681 257 S HA 0.556 5.026 4.470 -0.000 0.000 0.270 257 S C 1.022 175.582 174.600 -0.066 0.000 1.209 257 S CA -0.635 57.515 58.200 -0.083 0.000 0.988 257 S CB 0.364 63.546 63.200 -0.031 0.000 1.006 257 S HN 0.551 nan 8.310 nan 0.000 0.558 258 I N 0.737 121.299 120.570 -0.014 0.000 2.286 258 I HA -0.091 4.079 4.170 -0.000 0.000 0.248 258 I C 2.661 178.851 176.117 0.122 0.000 1.115 258 I CA 1.619 62.950 61.300 0.052 0.000 1.392 258 I CB -1.647 36.362 38.000 0.016 0.000 1.065 258 I HN 0.860 nan 8.210 nan 0.000 0.418 259 E N 1.533 121.778 120.200 0.075 0.000 2.085 259 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 259 E C 2.041 178.754 176.600 0.188 0.000 0.994 259 E CA 1.608 58.082 56.400 0.123 0.000 0.801 259 E CB -0.081 29.657 29.700 0.063 0.000 0.743 259 E HN 0.495 nan 8.360 nan 0.000 0.453 260 E N -0.279 119.990 120.200 0.115 0.000 2.106 260 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 260 E C 2.238 178.968 176.600 0.216 0.000 0.984 260 E CA 1.105 57.594 56.400 0.149 0.000 0.806 260 E CB -0.133 29.628 29.700 0.103 0.000 0.750 260 E HN 0.370 nan 8.360 nan 0.000 0.458 261 I N 0.411 121.050 120.570 0.116 0.000 2.252 261 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 261 I C 2.412 178.627 176.117 0.164 0.000 1.102 261 I CA 1.010 62.398 61.300 0.145 0.000 1.385 261 I CB -0.257 37.779 38.000 0.060 0.000 1.064 261 I HN 0.133 nan 8.210 nan 0.000 0.414 262 Y N 1.893 122.304 120.300 0.186 0.000 2.128 262 Y HA -0.322 4.228 4.550 -0.000 0.000 0.284 262 Y C 2.684 178.588 175.900 0.005 0.000 1.154 262 Y CA 1.691 59.918 58.100 0.212 0.000 1.149 262 Y CB -0.274 38.314 38.460 0.212 0.000 0.976 262 Y HN 0.146 nan 8.280 nan 0.000 0.505 263 Q N 0.185 119.996 119.800 0.019 0.000 2.124 263 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 263 Q C 2.558 178.459 176.000 -0.166 0.000 0.977 263 Q CA 1.467 57.195 55.803 -0.125 0.000 0.850 263 Q CB -0.920 27.838 28.738 0.033 0.000 0.901 263 Q HN 0.645 nan 8.270 nan 0.000 0.429 264 A N 0.233 123.017 122.820 -0.059 0.000 1.902 264 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 264 A C 2.434 179.909 177.584 -0.181 0.000 1.181 264 A CA 1.445 53.428 52.037 -0.090 0.000 0.623 264 A CB -0.581 18.418 19.000 -0.002 0.000 0.818 264 A HN 0.211 nan 8.150 nan 0.000 0.443 265 V N 0.162 119.926 119.914 -0.251 0.000 2.427 265 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 265 V C 2.514 178.393 176.094 -0.359 0.000 1.051 265 V CA 2.316 64.435 62.300 -0.303 0.000 1.048 265 V CB -0.598 30.988 31.823 -0.394 0.000 0.666 265 V HN 0.693 nan 8.190 nan 0.000 0.456 266 K N -0.089 119.944 120.400 -0.612 0.000 2.057 266 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 266 K C 2.156 178.557 176.600 -0.333 0.000 1.050 266 K CA 1.388 57.198 56.287 -0.795 0.000 0.935 266 K CB -0.041 31.827 32.500 -1.054 0.000 0.715 266 K HN 0.394 nan 8.250 nan 0.000 0.439 267 E N 0.478 120.534 120.200 -0.242 0.000 2.110 267 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 267 E C 1.955 178.502 176.600 -0.089 0.000 0.988 267 E CA 1.241 57.563 56.400 -0.131 0.000 0.804 267 E CB -0.292 29.341 29.700 -0.112 0.000 0.745 267 E HN 0.440 nan 8.360 nan 0.000 0.458 268 A N 1.117 123.875 122.820 -0.103 0.000 1.873 268 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 268 A C 2.430 180.007 177.584 -0.012 0.000 1.186 268 A CA 1.911 53.911 52.037 -0.062 0.000 0.616 268 A CB -0.689 18.264 19.000 -0.078 0.000 0.823 268 A HN 0.268 nan 8.150 nan 0.000 0.442 269 S N 0.074 115.776 115.700 0.005 0.000 2.382 269 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 269 S C 1.594 176.272 174.600 0.130 0.000 1.027 269 S CA 1.771 60.036 58.200 0.108 0.000 0.991 269 S CB -0.666 62.667 63.200 0.222 0.000 0.823 269 S HN 0.738 nan 8.310 nan 0.000 0.469 270 N N -0.329 118.424 118.700 0.089 0.000 2.412 270 N HA 0.175 4.915 4.740 -0.000 0.000 0.184 270 N C 1.102 176.641 175.510 0.048 0.000 1.101 270 N CA 0.328 53.429 53.050 0.085 0.000 0.881 270 N CB 0.234 38.762 38.487 0.069 0.000 0.969 270 N HN 0.454 nan 8.380 nan 0.000 0.459 271 G N 1.369 110.186 108.800 0.027 0.000 2.667 271 G HA2 0.081 4.041 3.960 -0.000 0.000 0.209 271 G HA3 0.081 4.041 3.960 -0.000 0.000 0.209 271 G C -1.371 173.537 174.900 0.013 0.000 1.963 271 G CA -0.039 45.069 45.100 0.013 0.000 0.728 271 G HN -0.019 nan 8.290 nan 0.000 0.807 272 P HA 0.036 nan 4.420 nan 0.000 0.226 272 P C 0.946 178.246 177.300 0.000 0.000 1.153 272 P CA 1.102 64.199 63.100 -0.005 0.000 0.777 272 P CB 0.160 31.849 31.700 -0.018 0.000 0.794 273 M N -0.964 118.645 119.600 0.015 0.000 2.685 273 M HA 0.197 4.677 4.480 -0.000 0.000 0.355 273 M C 0.401 176.749 176.300 0.079 0.000 1.197 273 M CA -0.447 54.873 55.300 0.032 0.000 0.947 273 M CB 0.546 33.161 32.600 0.026 0.000 1.346 273 M HN -0.209 nan 8.290 nan 0.000 0.516 274 K N 0.911 121.355 120.400 0.074 0.000 2.484 274 K HA 0.161 4.481 4.320 -0.000 0.000 0.280 274 K C 1.243 177.904 176.600 0.102 0.000 1.013 274 K CA 1.530 57.883 56.287 0.111 0.000 1.029 274 K CB 0.319 32.864 32.500 0.073 0.000 0.902 274 K HN 0.510 nan 8.250 nan 0.000 0.481 275 G N 3.377 112.277 108.800 0.168 0.000 2.234 275 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 275 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 275 G C 0.729 175.638 174.900 0.016 0.000 0.987 275 G CA 0.558 45.631 45.100 -0.045 0.000 0.625 275 G HN 0.620 nan 8.290 nan 0.000 0.532 276 I N -0.865 119.818 120.570 0.190 0.000 2.900 276 I HA 0.403 4.573 4.170 -0.000 0.000 0.251 276 I C 1.167 177.465 176.117 0.302 0.000 1.102 276 I CA 0.450 61.861 61.300 0.184 0.000 1.457 276 I CB 0.038 38.084 38.000 0.077 0.000 1.285 276 I HN 0.266 nan 8.210 nan 0.000 0.459 277 M N 1.053 120.797 119.600 0.239 0.000 2.238 277 M HA 0.564 5.044 4.480 -0.000 0.000 0.350 277 M C -0.254 176.086 176.300 0.066 0.000 1.138 277 M CA -0.214 55.172 55.300 0.143 0.000 1.040 277 M CB 1.327 33.964 32.600 0.061 0.000 1.639 277 M HN 0.076 nan 8.290 nan 0.000 0.451 278 G N 3.046 111.757 108.800 -0.147 0.000 2.818 278 G HA2 0.788 4.748 3.960 -0.000 0.000 0.286 278 G HA3 0.788 4.748 3.960 -0.000 0.000 0.286 278 G C -2.110 172.792 174.900 0.004 0.000 1.364 278 G CA -0.587 44.228 45.100 -0.475 0.000 0.938 278 G HN 0.868 nan 8.290 nan 0.000 0.490 279 Y N -2.852 117.384 120.300 -0.108 0.000 2.656 279 Y HA 0.825 5.375 4.550 -0.000 0.000 0.334 279 Y C -0.603 175.401 175.900 0.173 0.000 1.179 279 Y CA -1.350 56.830 58.100 0.133 0.000 1.050 279 Y CB 1.236 39.784 38.460 0.147 0.000 1.308 279 Y HN 0.663 nan 8.280 nan 0.000 0.456 280 T N 0.474 115.249 114.554 0.369 0.000 2.853 280 T HA 0.477 4.827 4.350 -0.000 0.000 0.311 280 T C -0.456 174.408 174.700 0.273 0.000 1.307 280 T CA -0.801 61.441 62.100 0.236 0.000 1.019 280 T CB 1.689 70.660 68.868 0.171 0.000 1.264 280 T HN 0.654 nan 8.240 nan 0.000 0.497 281 S N 0.338 116.133 115.700 0.158 0.000 2.780 281 S HA 0.259 4.729 4.470 -0.000 0.000 0.248 281 S C -0.295 174.317 174.600 0.020 0.000 1.036 281 S CA -0.347 57.882 58.200 0.049 0.000 1.061 281 S CB 0.279 63.487 63.200 0.013 0.000 1.037 281 S HN 0.578 nan 8.310 nan 0.000 0.584 282 D N 2.074 122.491 120.400 0.029 0.000 2.340 282 D HA 0.262 4.902 4.640 -0.000 0.000 0.251 282 D C -0.400 175.903 176.300 0.005 0.000 1.080 282 D CA -0.386 53.612 54.000 -0.003 0.000 0.971 282 D CB 0.487 41.266 40.800 -0.035 0.000 1.137 282 D HN -0.092 nan 8.370 nan 0.000 0.475 283 D N 0.929 121.322 120.400 -0.011 0.000 2.688 283 D HA 0.085 4.725 4.640 -0.000 0.000 0.228 283 D C 0.166 176.454 176.300 -0.020 0.000 1.116 283 D CA -0.090 53.912 54.000 0.003 0.000 1.023 283 D CB -0.294 40.503 40.800 -0.005 0.000 1.100 283 D HN 0.108 nan 8.370 nan 0.000 0.487 284 V N -0.894 119.007 119.914 -0.021 0.000 3.133 284 V HA 0.596 4.716 4.120 -0.000 0.000 0.305 284 V C 0.623 176.652 176.094 -0.107 0.000 1.084 284 V CA -0.654 61.562 62.300 -0.140 0.000 1.089 284 V CB 1.373 33.044 31.823 -0.254 0.000 1.073 284 V HN 0.113 nan 8.190 nan 0.000 0.477 285 V N -0.809 118.945 119.914 -0.266 0.000 3.160 285 V HA 0.624 4.744 4.120 -0.000 0.000 0.310 285 V C 1.289 177.100 176.094 -0.471 0.000 1.181 285 V CA 0.018 62.189 62.300 -0.216 0.000 1.047 285 V CB 0.813 32.596 31.823 -0.067 0.000 1.068 285 V HN 1.319 nan 8.190 nan 0.000 0.441 286 S N 0.404 115.914 115.700 -0.318 0.000 2.380 286 S HA -0.274 4.196 4.470 -0.000 0.000 0.229 286 S C 1.796 176.334 174.600 -0.103 0.000 1.043 286 S CA 2.510 60.595 58.200 -0.193 0.000 1.038 286 S CB -1.513 61.776 63.200 0.148 0.000 0.872 286 S HN 1.750 nan 8.310 nan 0.000 0.456 287 T N -0.341 114.145 114.554 -0.112 0.000 2.929 287 T HA -0.087 4.263 4.350 -0.000 0.000 0.271 287 T C 1.193 175.785 174.700 -0.179 0.000 1.085 287 T CA 1.318 63.353 62.100 -0.107 0.000 1.125 287 T CB -0.670 68.143 68.868 -0.091 0.000 0.874 287 T HN 0.365 nan 8.240 nan 0.000 0.494 288 D N 0.520 120.722 120.400 -0.330 0.000 2.350 288 D HA 0.031 4.671 4.640 -0.000 0.000 0.216 288 D C 0.722 176.623 176.300 -0.666 0.000 0.968 288 D CA 0.654 54.344 54.000 -0.516 0.000 0.894 288 D CB -0.218 40.164 40.800 -0.696 0.000 0.909 288 D HN 0.512 nan 8.370 nan 0.000 0.520 289 F N 0.324 120.151 119.950 -0.205 0.000 2.695 289 F HA 0.270 4.797 4.527 -0.000 0.000 0.303 289 F C 1.052 176.839 175.800 -0.022 0.000 1.091 289 F CA -0.488 57.448 58.000 -0.108 0.000 1.300 289 F CB 0.135 39.062 39.000 -0.122 0.000 1.071 289 F HN -0.242 nan 8.300 nan 0.000 0.578 290 I N 0.965 121.578 120.570 0.072 0.000 2.662 290 I HA 0.130 4.300 4.170 -0.000 0.000 0.285 290 I C 1.429 177.625 176.117 0.131 0.000 1.161 290 I CA 0.930 62.284 61.300 0.091 0.000 1.415 290 I CB -0.221 37.775 38.000 -0.005 0.000 1.385 290 I HN 0.479 nan 8.210 nan 0.000 0.552 291 G N 4.071 113.006 108.800 0.225 0.000 2.195 291 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.246 291 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.246 291 G C 0.456 175.422 174.900 0.110 0.000 0.984 291 G CA -0.072 45.128 45.100 0.166 0.000 0.633 291 G HN 0.688 nan 8.290 nan 0.000 0.525 292 C N 1.624 121.021 119.300 0.162 0.000 2.648 292 C HA 0.525 4.985 4.460 -0.000 0.000 0.419 292 C C 1.920 177.003 174.990 0.154 0.000 1.352 292 C CA 0.722 59.859 59.018 0.198 0.000 1.816 292 C CB 0.037 28.002 27.740 0.374 0.000 2.598 292 C HN 0.492 nan 8.230 nan 0.000 0.598 293 K N 3.456 123.888 120.400 0.053 0.000 2.404 293 K HA 0.058 4.378 4.320 -0.000 0.000 0.194 293 K C -0.210 176.369 176.600 -0.034 0.000 1.023 293 K CA 0.272 56.542 56.287 -0.029 0.000 1.094 293 K CB 0.118 32.541 32.500 -0.129 0.000 0.841 293 K HN 0.688 nan 8.250 nan 0.000 0.523 294 Y N 0.798 121.158 120.300 0.101 0.000 2.426 294 Y HA -0.072 4.478 4.550 -0.000 0.000 0.344 294 Y C 1.812 177.776 175.900 0.108 0.000 1.256 294 Y CA 0.291 58.449 58.100 0.097 0.000 1.451 294 Y CB 0.920 39.453 38.460 0.121 0.000 1.342 294 Y HN -0.114 nan 8.280 nan 0.000 0.600 295 S N -0.334 115.526 115.700 0.267 0.000 2.446 295 S HA 0.008 4.478 4.470 -0.000 0.000 0.225 295 S C 0.243 174.933 174.600 0.149 0.000 1.016 295 S CA 0.634 58.936 58.200 0.170 0.000 0.943 295 S CB 0.097 63.354 63.200 0.095 0.000 0.786 295 S HN 0.492 nan 8.310 nan 0.000 0.508 296 S N 0.127 115.929 115.700 0.171 0.000 2.562 296 S HA 0.614 5.084 4.470 -0.000 0.000 0.274 296 S C -1.977 172.697 174.600 0.123 0.000 1.160 296 S CA -0.682 57.586 58.200 0.114 0.000 0.933 296 S CB 0.572 63.796 63.200 0.040 0.000 1.100 296 S HN 0.085 nan 8.310 nan 0.000 0.468 297 I N 4.856 125.505 120.570 0.131 0.000 2.448 297 I HA 0.420 4.590 4.170 -0.000 0.000 0.281 297 I C -0.570 175.725 176.117 0.297 0.000 1.027 297 I CA -0.356 61.033 61.300 0.148 0.000 1.111 297 I CB 1.215 39.287 38.000 0.120 0.000 1.236 297 I HN 0.595 nan 8.210 nan 0.000 0.452 298 F N 5.707 125.746 119.950 0.148 0.000 2.543 298 F HA 0.118 4.645 4.527 -0.000 0.000 0.375 298 F C 0.823 176.788 175.800 0.274 0.000 1.075 298 F CA -0.098 58.010 58.000 0.180 0.000 1.225 298 F CB 0.324 39.439 39.000 0.192 0.000 1.099 298 F HN 0.453 nan 8.300 nan 0.000 0.561 299 D N 6.494 126.872 120.400 -0.036 0.000 2.485 299 D HA 0.067 4.707 4.640 -0.000 0.000 0.221 299 D C 1.062 177.164 176.300 -0.329 0.000 1.112 299 D CA -0.099 53.916 54.000 0.025 0.000 0.911 299 D CB 0.673 41.589 40.800 0.194 0.000 1.019 299 D HN 0.725 nan 8.370 nan 0.000 0.516 300 K N 3.073 123.319 120.400 -0.256 0.000 2.020 300 K HA -0.188 4.132 4.320 -0.000 0.000 0.212 300 K C 1.107 177.555 176.600 -0.253 0.000 1.050 300 K CA 1.204 57.286 56.287 -0.342 0.000 0.929 300 K CB 0.225 32.553 32.500 -0.286 0.000 0.714 300 K HN 0.263 nan 8.250 nan 0.000 0.443 301 N N 0.248 118.864 118.700 -0.141 0.000 2.381 301 N HA -0.117 4.623 4.740 -0.000 0.000 0.182 301 N C 1.245 176.706 175.510 -0.082 0.000 1.025 301 N CA 1.150 54.143 53.050 -0.095 0.000 0.888 301 N CB -0.086 38.374 38.487 -0.044 0.000 0.965 301 N HN 0.301 nan 8.380 nan 0.000 0.438 302 A N -0.209 122.556 122.820 -0.091 0.000 2.147 302 A HA 0.129 4.449 4.320 -0.000 0.000 0.211 302 A C 0.971 178.476 177.584 -0.132 0.000 1.160 302 A CA -0.209 51.779 52.037 -0.082 0.000 0.781 302 A CB -0.069 18.904 19.000 -0.044 0.000 0.842 302 A HN 0.253 nan 8.150 nan 0.000 0.475 303 C N 0.950 120.131 119.300 -0.198 0.000 2.676 303 C HA 0.495 4.954 4.460 -0.000 0.000 0.416 303 C C 0.510 175.432 174.990 -0.113 0.000 1.299 303 C CA -0.185 58.729 59.018 -0.174 0.000 2.048 303 C CB -1.022 26.581 27.740 -0.228 0.000 2.713 303 C HN 0.586 nan 8.230 nan 0.000 0.624 304 I N 0.135 120.647 120.570 -0.096 0.000 2.969 304 I HA 0.916 5.085 4.170 -0.000 0.000 0.307 304 I C -0.538 175.525 176.117 -0.090 0.000 1.149 304 I CA -0.778 60.471 61.300 -0.085 0.000 1.008 304 I CB 2.106 40.055 38.000 -0.084 0.000 1.232 304 I HN 0.626 nan 8.210 nan 0.000 0.435 305 A N 3.129 125.905 122.820 -0.073 0.000 2.455 305 A HA 0.627 4.947 4.320 -0.000 0.000 0.300 305 A C -0.234 177.326 177.584 -0.039 0.000 1.040 305 A CA -0.547 51.448 52.037 -0.070 0.000 0.697 305 A CB 1.792 20.765 19.000 -0.045 0.000 1.265 305 A HN 0.897 nan 8.150 nan 0.000 0.407 306 L N 2.133 123.345 121.223 -0.018 0.000 2.095 306 L HA 0.177 4.516 4.340 -0.000 0.000 0.204 306 L C 0.845 177.751 176.870 0.060 0.000 1.080 306 L CA 2.142 57.012 54.840 0.050 0.000 0.759 306 L CB -0.318 41.841 42.059 0.168 0.000 0.914 306 L HN 0.926 nan 8.230 nan 0.000 0.439 307 N N -2.468 116.277 118.700 0.075 0.000 3.344 307 N HA 0.073 4.813 4.740 -0.000 0.000 0.296 307 N C -0.629 174.903 175.510 0.036 0.000 1.571 307 N CA 0.186 53.268 53.050 0.052 0.000 0.844 307 N CB 0.268 38.792 38.487 0.062 0.000 1.718 307 N HN -0.044 nan 8.380 nan 0.000 0.589 308 D N -0.789 119.622 120.400 0.019 0.000 2.378 308 D HA -0.053 4.587 4.640 -0.000 0.000 0.227 308 D C 1.088 177.385 176.300 -0.006 0.000 1.012 308 D CA 0.849 54.844 54.000 -0.008 0.000 0.905 308 D CB -0.190 40.602 40.800 -0.012 0.000 0.895 308 D HN 0.486 nan 8.370 nan 0.000 0.532 309 S N -1.989 113.738 115.700 0.045 0.000 2.687 309 S HA 0.228 4.698 4.470 -0.000 0.000 0.247 309 S C -0.126 174.581 174.600 0.178 0.000 1.050 309 S CA -0.835 57.405 58.200 0.067 0.000 1.063 309 S CB -0.132 63.097 63.200 0.050 0.000 1.039 309 S HN 0.087 nan 8.310 nan 0.000 0.580 310 F N 2.597 122.529 119.950 -0.030 0.000 2.500 310 F HA 0.746 5.273 4.527 -0.000 0.000 0.349 310 F C -0.938 174.849 175.800 -0.022 0.000 1.127 310 F CA -1.547 56.440 58.000 -0.021 0.000 0.998 310 F CB 1.630 40.621 39.000 -0.015 0.000 1.237 310 F HN -0.032 nan 8.300 nan 0.000 0.439 311 V N 4.677 124.478 119.914 -0.188 0.000 3.102 311 V HA 0.524 4.644 4.120 -0.000 0.000 0.312 311 V C -0.925 175.003 176.094 -0.277 0.000 1.135 311 V CA -1.266 60.905 62.300 -0.215 0.000 1.022 311 V CB 2.496 34.268 31.823 -0.085 0.000 1.056 311 V HN 0.540 nan 8.190 nan 0.000 0.436 312 K N 2.507 122.787 120.400 -0.201 0.000 2.483 312 K HA 0.651 4.971 4.320 -0.000 0.000 0.256 312 K C -1.669 174.890 176.600 -0.068 0.000 0.961 312 K CA -0.495 55.696 56.287 -0.161 0.000 0.873 312 K CB 1.055 33.445 32.500 -0.182 0.000 1.107 312 K HN 0.623 nan 8.250 nan 0.000 0.432 313 L N 5.043 126.266 121.223 0.000 0.000 2.322 313 L HA 0.508 4.848 4.340 -0.000 0.000 0.279 313 L C -0.221 176.676 176.870 0.046 0.000 1.036 313 L CA -1.166 53.752 54.840 0.129 0.000 0.807 313 L CB 1.330 43.568 42.059 0.298 0.000 1.226 313 L HN 0.481 nan 8.230 nan 0.000 0.433 314 I N 1.976 122.535 120.570 -0.020 0.000 2.406 314 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 314 I C -0.147 175.917 176.117 -0.088 0.000 0.999 314 I CA -0.053 61.158 61.300 -0.149 0.000 1.124 314 I CB 1.612 39.454 38.000 -0.262 0.000 1.289 314 I HN 0.510 nan 8.210 nan 0.000 0.441 315 S N 5.969 121.594 115.700 -0.126 0.000 2.614 315 S HA 0.578 5.048 4.470 -0.000 0.000 0.288 315 S C -1.254 173.277 174.600 -0.115 0.000 1.137 315 S CA -0.506 57.686 58.200 -0.013 0.000 0.992 315 S CB 0.788 64.056 63.200 0.114 0.000 1.026 315 S HN 0.402 nan 8.310 nan 0.000 0.486 316 W N 3.786 125.007 121.300 -0.131 0.000 2.253 316 W HA 0.626 5.286 4.660 -0.000 0.000 0.348 316 W C -0.423 176.054 176.519 -0.070 0.000 1.229 316 W CA -0.198 56.965 57.345 -0.305 0.000 1.335 316 W CB 0.640 29.416 29.460 -1.140 0.000 1.165 316 W HN 0.669 nan 8.180 nan 0.000 0.631 317 Y N -0.848 119.454 120.300 0.004 0.000 2.409 317 Y HA 0.217 4.767 4.550 -0.000 0.000 0.321 317 Y C -1.275 174.668 175.900 0.072 0.000 1.209 317 Y CA -2.112 56.009 58.100 0.035 0.000 1.086 317 Y CB 0.344 38.831 38.460 0.045 0.000 1.320 317 Y HN 0.344 nan 8.280 nan 0.000 0.440 318 D N 4.143 124.655 120.400 0.187 0.000 2.374 318 D HA 0.050 4.690 4.640 -0.000 0.000 0.240 318 D C 0.714 177.102 176.300 0.147 0.000 1.229 318 D CA 0.114 54.189 54.000 0.126 0.000 0.895 318 D CB 0.585 41.506 40.800 0.203 0.000 1.046 318 D HN 0.826 nan 8.370 nan 0.000 0.498 319 N N 3.322 122.021 118.700 -0.002 0.000 2.348 319 N HA -0.195 4.545 4.740 -0.000 0.000 0.185 319 N C 0.758 176.378 175.510 0.183 0.000 1.019 319 N CA 0.978 54.106 53.050 0.129 0.000 0.880 319 N CB 0.129 38.591 38.487 -0.042 0.000 0.965 319 N HN 0.567 nan 8.380 nan 0.000 0.437 320 E N 0.495 120.792 120.200 0.161 0.000 2.079 320 E HA 0.097 4.447 4.350 -0.000 0.000 0.191 320 E C 1.817 178.493 176.600 0.127 0.000 0.961 320 E CA 0.573 57.071 56.400 0.163 0.000 0.823 320 E CB 0.118 29.943 29.700 0.208 0.000 0.789 320 E HN 0.258 nan 8.360 nan 0.000 0.459 321 S N 0.652 116.410 115.700 0.097 0.000 2.357 321 S HA -0.058 4.412 4.470 -0.000 0.000 0.221 321 S C 2.028 176.674 174.600 0.077 0.000 1.031 321 S CA 0.980 59.193 58.200 0.021 0.000 0.982 321 S CB -0.416 62.792 63.200 0.014 0.000 0.853 321 S HN 0.406 nan 8.310 nan 0.000 0.458 322 G N 0.309 109.200 108.800 0.151 0.000 2.433 322 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.216 322 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.216 322 G C 1.287 176.272 174.900 0.142 0.000 1.186 322 G CA 0.896 46.087 45.100 0.153 0.000 0.779 322 G HN 0.504 nan 8.290 nan 0.000 0.543 323 Y N 1.975 122.330 120.300 0.091 0.000 2.165 323 Y HA -0.164 4.386 4.550 -0.000 0.000 0.286 323 Y C 3.183 179.104 175.900 0.036 0.000 1.155 323 Y CA 1.913 60.055 58.100 0.070 0.000 1.164 323 Y CB -0.212 38.306 38.460 0.096 0.000 0.978 323 Y HN 0.230 nan 8.280 nan 0.000 0.513 324 S N 0.339 116.103 115.700 0.107 0.000 2.368 324 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 324 S C 1.760 176.317 174.600 -0.072 0.000 1.030 324 S CA 1.331 59.537 58.200 0.009 0.000 0.999 324 S CB -0.399 62.820 63.200 0.032 0.000 0.844 324 S HN 0.574 nan 8.310 nan 0.000 0.459 325 N N 0.752 119.419 118.700 -0.055 0.000 2.244 325 N HA -0.005 4.735 4.740 -0.000 0.000 0.183 325 N C 1.714 177.163 175.510 -0.102 0.000 1.016 325 N CA 0.638 53.647 53.050 -0.069 0.000 0.866 325 N CB -0.069 38.384 38.487 -0.057 0.000 0.980 325 N HN 0.195 nan 8.380 nan 0.000 0.430 326 R N 1.243 121.658 120.500 -0.141 0.000 2.115 326 R HA 0.033 4.373 4.340 -0.000 0.000 0.226 326 R C 2.221 178.388 176.300 -0.223 0.000 1.100 326 R CA 0.257 56.253 56.100 -0.174 0.000 0.980 326 R CB -1.002 29.181 30.300 -0.194 0.000 0.875 326 R HN 0.291 nan 8.270 nan 0.000 0.445 327 L N 0.489 121.527 121.223 -0.309 0.000 2.056 327 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 327 L C 2.061 178.846 176.870 -0.143 0.000 1.078 327 L CA 1.016 55.700 54.840 -0.261 0.000 0.749 327 L CB -0.114 41.782 42.059 -0.272 0.000 0.901 327 L HN -0.121 nan 8.230 nan 0.000 0.433 328 V N -0.061 119.786 119.914 -0.111 0.000 2.343 328 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 328 V C 2.135 178.191 176.094 -0.062 0.000 1.051 328 V CA 1.961 64.219 62.300 -0.071 0.000 1.036 328 V CB -0.687 31.105 31.823 -0.050 0.000 0.654 328 V HN 0.494 nan 8.190 nan 0.000 0.451 329 D N -0.099 120.259 120.400 -0.070 0.000 2.123 329 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 329 D C 1.976 178.259 176.300 -0.029 0.000 0.992 329 D CA 1.188 55.158 54.000 -0.049 0.000 0.833 329 D CB -0.264 40.496 40.800 -0.066 0.000 0.954 329 D HN 0.338 nan 8.370 nan 0.000 0.455 330 L N 0.930 122.115 121.223 -0.065 0.000 2.046 330 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 330 L C 2.164 179.007 176.870 -0.044 0.000 1.077 330 L CA 1.670 56.479 54.840 -0.053 0.000 0.747 330 L CB -0.780 41.221 42.059 -0.098 0.000 0.896 330 L HN -0.031 nan 8.230 nan 0.000 0.432 331 A N -1.211 121.567 122.820 -0.070 0.000 1.877 331 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 331 A C 2.276 179.826 177.584 -0.057 0.000 1.186 331 A CA 2.087 54.075 52.037 -0.081 0.000 0.620 331 A CB -1.128 17.825 19.000 -0.079 0.000 0.822 331 A HN 0.292 nan 8.150 nan 0.000 0.443 332 V N -1.421 118.478 119.914 -0.026 0.000 2.343 332 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 332 V C 2.356 178.451 176.094 0.002 0.000 1.051 332 V CA 2.138 64.431 62.300 -0.012 0.000 1.036 332 V CB -1.003 30.822 31.823 0.003 0.000 0.654 332 V HN 0.713 nan 8.190 nan 0.000 0.451 333 Y N 0.683 120.935 120.300 -0.081 0.000 2.128 333 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 333 Y C 2.400 178.259 175.900 -0.068 0.000 1.154 333 Y CA 1.855 59.911 58.100 -0.073 0.000 1.149 333 Y CB -0.489 37.913 38.460 -0.097 0.000 0.976 333 Y HN 0.032 nan 8.280 nan 0.000 0.505 334 V N 0.520 120.326 119.914 -0.180 0.000 2.287 334 V HA -0.377 3.742 4.120 -0.000 0.000 0.248 334 V C 2.699 178.703 176.094 -0.149 0.000 1.053 334 V CA 1.964 64.111 62.300 -0.255 0.000 1.027 334 V CB -1.633 30.019 31.823 -0.284 0.000 0.646 334 V HN 0.590 nan 8.190 nan 0.000 0.447 335 A N 0.670 123.419 122.820 -0.118 0.000 1.883 335 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 335 A C 2.521 180.046 177.584 -0.098 0.000 1.186 335 A CA 2.431 54.419 52.037 -0.082 0.000 0.624 335 A CB -0.948 18.015 19.000 -0.062 0.000 0.822 335 A HN 0.730 nan 8.150 nan 0.000 0.444 336 S N -0.440 115.176 115.700 -0.139 0.000 2.493 336 S HA -0.128 4.342 4.470 -0.000 0.000 0.243 336 S C 1.553 176.050 174.600 -0.173 0.000 0.991 336 S CA 1.186 59.301 58.200 -0.142 0.000 0.957 336 S CB -0.394 62.721 63.200 -0.142 0.000 0.756 336 S HN 0.614 nan 8.310 nan 0.000 0.521 337 R N 1.152 121.528 120.500 -0.207 0.000 2.393 337 R HA 0.339 4.679 4.340 -0.000 0.000 0.244 337 R C 0.687 176.940 176.300 -0.078 0.000 0.920 337 R CA 0.353 56.356 56.100 -0.161 0.000 1.076 337 R CB 0.206 30.390 30.300 -0.192 0.000 1.119 337 R HN 0.520 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