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 2dcj_1_A DATA FIRST_RESID 1 DATA SEQUENCE AITSNEIGTH DGYDYEFWKD SGGSGSMTLN SGGTFSAQWS NVNNILFRKG DATA SEQUENCE KKFDETQTHQ QIGNMSINYG ATYNPNGNSY LTVYGWTVDP LVEFYIVDSW DATA SEQUENCE GTWRPPGGTP KGTINVDGGT YQIYETTRYN QPSIKGTATF QQYWSVRTSK DATA SEQUENCE RTSGTISVSE HFRAWESLGM NMGNMYEVAL TVEGYQSSGS ANVYSNTLTI DATA SEQUENCE GGQSGGEQAT RVEAESMTKG GPYTSNITSP FNGVALYANG DNVSFNHSFT DATA SEQUENCE KANSSFSLRG ASNNSNMARV DLRIGGQNRG TFYFGDQYPA VYTINNINHG DATA SEQUENCE IGNQLVELIV TADDGTWDAY LDYLEIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 I N 1.700 122.252 120.570 -0.029 0.000 2.342 2 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 2 I C 1.211 177.174 176.117 -0.256 0.000 1.010 2 I CA 0.407 61.623 61.300 -0.140 0.000 1.308 2 I CB 1.784 39.732 38.000 -0.086 0.000 1.400 2 I HN 0.823 nan 8.210 nan 0.000 0.488 3 T N -0.681 113.617 114.554 -0.426 0.000 3.144 3 T HA 0.312 4.662 4.350 -0.000 0.000 0.290 3 T C 0.306 174.671 174.700 -0.557 0.000 0.966 3 T CA -0.311 61.568 62.100 -0.368 0.000 0.907 3 T CB 0.204 69.025 68.868 -0.079 0.000 1.152 3 T HN 0.399 nan 8.240 nan 0.000 0.532 4 S N 1.489 116.680 115.700 -0.849 0.000 2.595 4 S HA 0.555 5.025 4.470 -0.000 0.000 0.281 4 S C -0.938 173.329 174.600 -0.556 0.000 1.117 4 S CA -0.883 57.010 58.200 -0.513 0.000 0.873 4 S CB 1.314 64.376 63.200 -0.231 0.000 1.108 4 S HN 0.297 nan 8.310 nan 0.000 0.477 5 N N 2.812 121.437 118.700 -0.126 0.000 2.412 5 N HA 0.167 4.907 4.740 -0.000 0.000 0.258 5 N C -0.147 175.395 175.510 0.053 0.000 1.236 5 N CA 0.589 53.708 53.050 0.115 0.000 0.882 5 N CB 0.154 38.714 38.487 0.122 0.000 1.066 5 N HN 0.700 nan 8.380 nan 0.000 0.465 6 E N 1.392 121.675 120.200 0.138 0.000 2.378 6 E HA 0.459 4.809 4.350 -0.000 0.000 0.283 6 E C -1.682 174.957 176.600 0.065 0.000 0.979 6 E CA -0.554 55.897 56.400 0.085 0.000 0.795 6 E CB 1.660 31.410 29.700 0.082 0.000 1.221 6 E HN 0.471 nan 8.360 nan 0.000 0.428 7 I N 2.752 123.277 120.570 -0.075 0.000 2.689 7 I HA 0.863 5.033 4.170 -0.000 0.000 0.299 7 I C -0.408 175.405 176.117 -0.507 0.000 1.059 7 I CA -0.316 60.811 61.300 -0.288 0.000 1.055 7 I CB 1.794 39.707 38.000 -0.146 0.000 1.243 7 I HN 0.707 nan 8.210 nan 0.000 0.425 8 G N 3.328 111.517 108.800 -1.018 0.000 2.489 8 G HA2 0.435 4.395 3.960 -0.000 0.000 0.305 8 G HA3 0.435 4.395 3.960 -0.000 0.000 0.305 8 G C -1.686 172.923 174.900 -0.484 0.000 1.311 8 G CA -0.362 44.291 45.100 -0.745 0.000 0.813 8 G HN 0.423 nan 8.290 nan 0.000 0.480 9 T N 0.588 115.178 114.554 0.060 0.000 2.840 9 T HA 0.555 4.905 4.350 -0.000 0.000 0.287 9 T C -1.297 173.651 174.700 0.414 0.000 0.991 9 T CA -0.396 61.829 62.100 0.209 0.000 0.964 9 T CB 0.882 69.785 68.868 0.059 0.000 0.954 9 T HN 0.600 nan 8.240 nan 0.000 0.438 10 H N 3.062 122.356 119.070 0.373 0.000 2.744 10 H HA 0.241 4.797 4.556 -0.000 0.000 0.339 10 H C -0.507 174.941 175.328 0.200 0.000 1.004 10 H CA -0.320 55.865 56.048 0.229 0.000 1.257 10 H CB 1.036 30.838 29.762 0.067 0.000 1.552 10 H HN 0.665 nan 8.280 nan 0.000 0.522 11 D N 3.737 123.947 120.400 -0.318 0.000 2.701 11 D HA -0.189 4.451 4.640 -0.000 0.000 0.235 11 D C 1.252 177.611 176.300 0.098 0.000 1.155 11 D CA 2.256 56.167 54.000 -0.148 0.000 0.649 11 D CB -1.200 39.469 40.800 -0.219 0.000 1.050 11 D HN 1.143 nan 8.370 nan 0.000 0.425 12 G N -1.628 107.223 108.800 0.084 0.000 2.225 12 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.254 12 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.254 12 G C 0.119 175.011 174.900 -0.013 0.000 0.988 12 G CA 0.302 45.426 45.100 0.041 0.000 0.625 12 G HN 0.464 nan 8.290 nan 0.000 0.527 13 Y N 1.985 122.337 120.300 0.087 0.000 2.331 13 Y HA 0.482 5.032 4.550 -0.000 0.000 0.338 13 Y C -0.011 175.975 175.900 0.144 0.000 0.992 13 Y CA -1.008 57.158 58.100 0.111 0.000 1.121 13 Y CB 1.230 39.787 38.460 0.162 0.000 1.184 13 Y HN 0.023 nan 8.280 nan 0.000 0.469 14 D N 4.174 124.641 120.400 0.111 0.000 2.342 14 D HA 0.002 4.642 4.640 -0.000 0.000 0.260 14 D C -0.530 175.848 176.300 0.131 0.000 1.278 14 D CA 0.406 54.429 54.000 0.038 0.000 0.910 14 D CB -0.152 40.578 40.800 -0.117 0.000 1.079 14 D HN 0.459 nan 8.370 nan 0.000 0.496 15 Y N -0.328 120.013 120.300 0.069 0.000 2.419 15 Y HA 0.669 5.219 4.550 -0.000 0.000 0.328 15 Y C -0.208 175.713 175.900 0.035 0.000 1.162 15 Y CA -1.187 56.934 58.100 0.035 0.000 1.174 15 Y CB 1.398 39.874 38.460 0.027 0.000 1.228 15 Y HN 0.202 nan 8.280 nan 0.000 0.473 16 E N 3.271 123.563 120.200 0.154 0.000 2.321 16 E HA 0.331 4.681 4.350 -0.000 0.000 0.281 16 E C -2.393 174.349 176.600 0.236 0.000 0.910 16 E CA -0.799 55.684 56.400 0.139 0.000 0.770 16 E CB 1.730 31.479 29.700 0.081 0.000 1.225 16 E HN 0.744 nan 8.360 nan 0.000 0.417 17 F N 5.992 126.012 119.950 0.116 0.000 2.411 17 F HA 0.555 5.082 4.527 -0.000 0.000 0.352 17 F C -1.374 174.474 175.800 0.079 0.000 1.123 17 F CA -0.462 57.562 58.000 0.039 0.000 1.044 17 F CB 0.848 39.899 39.000 0.085 0.000 1.135 17 F HN 0.482 nan 8.300 nan 0.000 0.461 18 W N 9.648 130.837 121.300 -0.184 0.000 2.900 18 W HA 0.450 5.110 4.660 -0.000 0.000 0.336 18 W C -2.081 174.246 176.519 -0.321 0.000 1.064 18 W CA -0.946 56.336 57.345 -0.105 0.000 1.237 18 W CB 2.049 31.453 29.460 -0.094 0.000 1.391 18 W HN 0.683 nan 8.180 nan 0.000 0.468 19 K N 3.353 123.055 120.400 -1.164 0.000 2.508 19 K HA 0.420 4.740 4.320 -0.000 0.000 0.260 19 K C -0.638 175.277 176.600 -1.142 0.000 0.949 19 K CA -0.650 55.019 56.287 -1.030 0.000 0.834 19 K CB 2.314 34.498 32.500 -0.527 0.000 1.365 19 K HN 0.308 nan 8.250 nan 0.000 0.437 20 D N 0.901 120.938 120.400 -0.606 0.000 2.447 20 D HA 0.101 4.741 4.640 -0.000 0.000 0.265 20 D C -0.345 175.838 176.300 -0.195 0.000 1.250 20 D CA -0.401 53.416 54.000 -0.305 0.000 1.046 20 D CB 0.405 41.195 40.800 -0.016 0.000 1.095 20 D HN 0.425 nan 8.370 nan 0.000 0.555 21 S N -1.553 114.086 115.700 -0.102 0.000 2.572 21 S HA 0.556 5.026 4.470 -0.000 0.000 0.279 21 S C 0.397 174.970 174.600 -0.046 0.000 1.341 21 S CA 0.432 58.593 58.200 -0.066 0.000 1.043 21 S CB 0.132 63.311 63.200 -0.035 0.000 0.887 21 S HN 0.957 nan 8.310 nan 0.000 0.516 22 G N 0.811 109.591 108.800 -0.032 0.000 2.885 22 G HA2 0.479 4.439 3.960 -0.000 0.000 0.685 22 G HA3 0.479 4.439 3.960 -0.000 0.000 0.685 22 G C 0.092 174.991 174.900 -0.002 0.000 1.216 22 G CA -0.467 44.623 45.100 -0.017 0.000 0.790 22 G HN 1.598 nan 8.290 nan 0.000 0.631 23 G N 0.221 109.030 108.800 0.015 0.000 2.601 23 G HA2 0.409 4.369 3.960 -0.000 0.000 0.252 23 G HA3 0.409 4.369 3.960 -0.000 0.000 0.252 23 G C 0.516 175.454 174.900 0.064 0.000 1.294 23 G CA 1.141 46.266 45.100 0.043 0.000 0.912 23 G HN 3.032 nan 8.290 nan 0.000 0.574 24 S N -1.628 114.138 115.700 0.111 0.000 2.570 24 S HA 0.950 5.420 4.470 -0.000 0.000 0.270 24 S C -0.206 174.544 174.600 0.250 0.000 1.149 24 S CA 0.525 58.817 58.200 0.155 0.000 0.837 24 S CB 1.707 64.982 63.200 0.124 0.000 1.124 24 S HN 2.700 nan 8.310 nan 0.000 0.465 25 G N -0.321 108.687 108.800 0.347 0.000 2.692 25 G HA2 0.707 4.667 3.960 -0.000 0.000 0.291 25 G HA3 0.707 4.667 3.960 -0.000 0.000 0.291 25 G C -1.527 173.745 174.900 0.620 0.000 1.423 25 G CA -0.445 44.959 45.100 0.505 0.000 0.843 25 G HN 1.270 nan 8.290 nan 0.000 0.486 26 S N -0.264 115.828 115.700 0.653 0.000 2.566 26 S HA 0.690 5.160 4.470 -0.000 0.000 0.273 26 S C -0.983 173.875 174.600 0.430 0.000 1.157 26 S CA -0.578 57.909 58.200 0.479 0.000 0.938 26 S CB 1.250 64.597 63.200 0.245 0.000 1.087 26 S HN 0.846 nan 8.310 nan 0.000 0.474 27 M N 3.886 123.738 119.600 0.421 0.000 2.327 27 M HA 0.533 5.013 4.480 -0.000 0.000 0.298 27 M C -1.470 174.911 176.300 0.135 0.000 1.065 27 M CA -0.134 55.336 55.300 0.284 0.000 0.916 27 M CB 2.109 35.024 32.600 0.525 0.000 1.630 27 M HN 0.608 nan 8.290 nan 0.000 0.442 28 T N 4.968 119.577 114.554 0.092 0.000 2.792 28 T HA 0.551 4.901 4.350 -0.000 0.000 0.280 28 T C -1.091 173.614 174.700 0.009 0.000 0.990 28 T CA -0.538 61.577 62.100 0.024 0.000 0.960 28 T CB 1.077 69.965 68.868 0.033 0.000 0.939 28 T HN 0.397 nan 8.240 nan 0.000 0.439 29 L N 5.005 126.139 121.223 -0.148 0.000 2.264 29 L HA 0.519 4.859 4.340 -0.000 0.000 0.289 29 L C 0.507 177.310 176.870 -0.112 0.000 1.044 29 L CA -0.304 54.376 54.840 -0.267 0.000 0.807 29 L CB 0.744 42.262 42.059 -0.902 0.000 1.192 29 L HN 0.580 nan 8.230 nan 0.000 0.425 30 N N 0.804 119.556 118.700 0.087 0.000 2.813 30 N HA 0.440 5.180 4.740 -0.000 0.000 0.320 30 N C -0.412 175.247 175.510 0.247 0.000 1.315 30 N CA -0.675 52.472 53.050 0.162 0.000 0.871 30 N CB 0.878 39.420 38.487 0.091 0.000 1.241 30 N HN 0.373 nan 8.380 nan 0.000 0.602 31 S N -0.733 115.053 115.700 0.144 0.000 2.603 31 S HA 0.512 4.982 4.470 -0.000 0.000 0.268 31 S C 0.974 175.601 174.600 0.045 0.000 1.317 31 S CA 0.200 58.452 58.200 0.087 0.000 1.012 31 S CB 0.548 63.778 63.200 0.049 0.000 0.926 31 S HN 0.832 nan 8.310 nan 0.000 0.539 32 G N 1.790 110.610 108.800 0.033 0.000 2.566 32 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.280 32 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.280 32 G C 0.807 175.515 174.900 -0.320 0.000 1.225 32 G CA -0.010 45.077 45.100 -0.023 0.000 0.966 32 G HN 1.297 nan 8.290 nan 0.000 0.560 33 G N 0.334 108.624 108.800 -0.850 0.000 2.956 33 G HA2 0.445 4.405 3.960 -0.000 0.000 0.207 33 G HA3 0.445 4.405 3.960 -0.000 0.000 0.207 33 G C 0.959 175.720 174.900 -0.232 0.000 1.162 33 G CA 1.840 46.250 45.100 -1.152 0.000 0.796 33 G HN 1.750 nan 8.290 nan 0.000 0.527 34 T N -0.844 113.660 114.554 -0.084 0.000 2.913 34 T HA 0.671 5.021 4.350 -0.000 0.000 0.287 34 T C -0.448 174.363 174.700 0.184 0.000 1.008 34 T CA -0.779 61.319 62.100 -0.003 0.000 1.067 34 T CB 1.495 70.347 68.868 -0.027 0.000 0.996 34 T HN 0.622 nan 8.240 nan 0.000 0.513 35 F N -1.140 118.797 119.950 -0.021 0.000 2.744 35 F HA 0.691 5.218 4.527 -0.000 0.000 0.311 35 F C -0.784 175.006 175.800 -0.017 0.000 1.144 35 F CA -1.116 56.870 58.000 -0.024 0.000 0.938 35 F CB 0.806 39.795 39.000 -0.018 0.000 1.292 35 F HN 0.838 nan 8.300 nan 0.000 0.444 36 S N 1.366 117.144 115.700 0.131 0.000 2.648 36 S HA 1.016 5.486 4.470 -0.000 0.000 0.305 36 S C -0.856 173.807 174.600 0.105 0.000 1.094 36 S CA -0.319 57.906 58.200 0.042 0.000 0.983 36 S CB 1.771 64.984 63.200 0.021 0.000 1.101 36 S HN 1.917 nan 8.310 nan 0.000 0.514 37 A N 0.653 123.452 122.820 -0.036 0.000 2.574 37 A HA 0.760 5.080 4.320 -0.000 0.000 0.297 37 A C -1.272 176.271 177.584 -0.068 0.000 1.062 37 A CA -0.737 51.114 52.037 -0.310 0.000 0.686 37 A CB 1.588 19.960 19.000 -1.047 0.000 1.285 37 A HN 0.792 nan 8.150 nan 0.000 0.403 38 Q N -0.192 119.633 119.800 0.041 0.000 2.421 38 Q HA 0.651 4.991 4.340 -0.000 0.000 0.280 38 Q C -1.727 174.586 176.000 0.521 0.000 1.085 38 Q CA -0.528 55.404 55.803 0.216 0.000 0.807 38 Q CB 2.903 31.708 28.738 0.112 0.000 1.405 38 Q HN 0.878 nan 8.270 nan 0.000 0.419 39 W N -0.260 121.121 121.300 0.136 0.000 3.213 39 W HA 0.746 5.406 4.660 -0.000 0.000 0.318 39 W C -1.652 174.918 176.519 0.085 0.000 1.248 39 W CA -0.767 56.676 57.345 0.164 0.000 1.187 39 W CB 0.918 30.518 29.460 0.233 0.000 1.403 39 W HN 0.410 nan 8.180 nan 0.000 0.556 40 S N 1.529 117.347 115.700 0.197 0.000 2.557 40 S HA 0.371 4.841 4.470 -0.000 0.000 0.291 40 S C -0.600 174.065 174.600 0.109 0.000 1.116 40 S CA -1.147 57.091 58.200 0.063 0.000 0.992 40 S CB 1.211 64.427 63.200 0.026 0.000 1.028 40 S HN 0.783 nan 8.310 nan 0.000 0.484 41 N N 0.073 118.816 118.700 0.071 0.000 2.714 41 N HA -0.173 4.567 4.740 -0.000 0.000 0.252 41 N C 0.124 175.669 175.510 0.058 0.000 1.014 41 N CA 0.562 53.641 53.050 0.047 0.000 0.735 41 N CB -1.280 37.217 38.487 0.016 0.000 0.924 41 N HN 0.701 nan 8.380 nan 0.000 0.540 42 V N -3.118 116.863 119.914 0.113 0.000 3.214 42 V HA 0.325 4.445 4.120 -0.000 0.000 0.306 42 V C 1.210 177.287 176.094 -0.029 0.000 1.078 42 V CA -0.366 61.968 62.300 0.057 0.000 1.077 42 V CB 1.490 33.363 31.823 0.083 0.000 1.121 42 V HN 0.143 nan 8.190 nan 0.000 0.468 43 N N 1.218 119.885 118.700 -0.056 0.000 2.255 43 N HA 0.061 4.801 4.740 -0.000 0.000 0.192 43 N C 0.267 175.747 175.510 -0.050 0.000 1.049 43 N CA 1.040 54.031 53.050 -0.099 0.000 0.886 43 N CB -0.056 38.404 38.487 -0.044 0.000 1.064 43 N HN 0.880 nan 8.380 nan 0.000 0.457 44 N N 0.091 118.801 118.700 0.016 0.000 2.336 44 N HA 0.383 5.123 4.740 -0.000 0.000 0.290 44 N C -1.880 173.574 175.510 -0.094 0.000 1.058 44 N CA -0.255 52.840 53.050 0.076 0.000 0.865 44 N CB 2.092 40.732 38.487 0.256 0.000 1.581 44 N HN 0.047 nan 8.380 nan 0.000 0.480 45 I N 3.120 123.557 120.570 -0.223 0.000 2.686 45 I HA 0.494 4.664 4.170 -0.000 0.000 0.295 45 I C -1.867 173.917 176.117 -0.555 0.000 1.114 45 I CA -0.681 60.318 61.300 -0.502 0.000 1.038 45 I CB 1.714 39.301 38.000 -0.688 0.000 1.238 45 I HN 0.413 nan 8.210 nan 0.000 0.420 46 L N 7.345 128.188 121.223 -0.633 0.000 2.436 46 L HA 0.564 4.904 4.340 -0.000 0.000 0.268 46 L C -1.421 175.044 176.870 -0.675 0.000 0.974 46 L CA -0.071 54.464 54.840 -0.508 0.000 0.826 46 L CB 1.882 43.758 42.059 -0.306 0.000 1.291 46 L HN 0.328 nan 8.230 nan 0.000 0.406 47 F N 2.619 122.431 119.950 -0.230 0.000 2.529 47 F HA 0.827 5.354 4.527 -0.000 0.000 0.320 47 F C 0.052 175.694 175.800 -0.263 0.000 1.118 47 F CA -0.679 57.179 58.000 -0.236 0.000 0.915 47 F CB 1.786 40.708 39.000 -0.130 0.000 1.161 47 F HN 0.420 nan 8.300 nan 0.000 0.445 48 R N 1.479 121.852 120.500 -0.212 0.000 2.663 48 R HA 0.647 4.987 4.340 -0.000 0.000 0.267 48 R C -2.072 174.122 176.300 -0.177 0.000 1.038 48 R CA -1.167 54.835 56.100 -0.164 0.000 0.886 48 R CB 2.328 32.645 30.300 0.029 0.000 1.249 48 R HN 0.623 nan 8.270 nan 0.000 0.463 49 K N 0.842 121.261 120.400 0.033 0.000 2.541 49 K HA 0.556 4.876 4.320 -0.000 0.000 0.250 49 K C -1.055 175.763 176.600 0.364 0.000 0.950 49 K CA -0.479 55.947 56.287 0.231 0.000 0.805 49 K CB 2.283 34.954 32.500 0.285 0.000 1.166 49 K HN 0.912 nan 8.250 nan 0.000 0.430 50 G N 1.877 110.883 108.800 0.344 0.000 2.635 50 G HA2 0.289 4.249 3.960 -0.000 0.000 0.194 50 G HA3 0.289 4.249 3.960 -0.000 0.000 0.194 50 G C -1.748 173.160 174.900 0.012 0.000 1.198 50 G CA -0.370 44.886 45.100 0.258 0.000 0.972 50 G HN 0.269 nan 8.290 nan 0.000 0.520 51 K N 0.891 121.224 120.400 -0.112 0.000 2.426 51 K HA 0.598 4.917 4.320 -0.000 0.000 0.254 51 K C -0.699 175.529 176.600 -0.619 0.000 0.936 51 K CA -0.676 55.368 56.287 -0.406 0.000 0.801 51 K CB 1.436 33.628 32.500 -0.514 0.000 1.139 51 K HN 0.230 nan 8.250 nan 0.000 0.424 52 K N 3.288 123.304 120.400 -0.641 0.000 2.118 52 K HA 0.452 4.772 4.320 -0.000 0.000 0.267 52 K C -0.549 175.510 176.600 -0.902 0.000 0.991 52 K CA -0.337 55.529 56.287 -0.701 0.000 0.916 52 K CB 0.627 32.803 32.500 -0.541 0.000 1.041 52 K HN 0.446 nan 8.250 nan 0.000 0.455 53 F N -0.042 119.745 119.950 -0.273 0.000 2.654 53 F HA 0.145 4.672 4.527 -0.000 0.000 0.334 53 F C 1.194 176.904 175.800 -0.151 0.000 1.078 53 F CA -0.935 56.975 58.000 -0.151 0.000 0.986 53 F CB 0.907 39.867 39.000 -0.067 0.000 1.362 53 F HN 0.513 nan 8.300 nan 0.000 0.498 54 D N -0.990 119.496 120.400 0.144 0.000 2.342 54 D HA 0.054 4.694 4.640 -0.000 0.000 0.221 54 D C 0.047 176.397 176.300 0.083 0.000 1.101 54 D CA 0.138 54.176 54.000 0.064 0.000 0.837 54 D CB -0.340 40.484 40.800 0.040 0.000 0.938 54 D HN 0.750 nan 8.370 nan 0.000 0.508 55 E N -1.645 118.629 120.200 0.122 0.000 3.413 55 E HA -0.220 4.130 4.350 -0.000 0.000 0.300 55 E C 0.395 177.027 176.600 0.054 0.000 0.891 55 E CA 1.204 57.667 56.400 0.105 0.000 1.050 55 E CB -2.113 27.653 29.700 0.110 0.000 1.534 55 E HN 0.589 nan 8.360 nan 0.000 0.436 56 T N -3.132 111.447 114.554 0.042 0.000 3.023 56 T HA 0.172 4.522 4.350 -0.000 0.000 0.253 56 T C 0.554 175.256 174.700 0.003 0.000 1.038 56 T CA -0.022 62.090 62.100 0.020 0.000 0.962 56 T CB 0.449 69.329 68.868 0.019 0.000 1.018 56 T HN 0.104 nan 8.240 nan 0.000 0.521 57 Q N 1.828 121.621 119.800 -0.012 0.000 2.397 57 Q HA 0.499 4.839 4.340 -0.000 0.000 0.275 57 Q C -0.575 175.383 176.000 -0.071 0.000 1.090 57 Q CA -0.884 54.893 55.803 -0.044 0.000 0.809 57 Q CB 2.366 31.068 28.738 -0.059 0.000 1.362 57 Q HN 0.452 nan 8.270 nan 0.000 0.431 58 T N -2.695 111.820 114.554 -0.064 0.000 2.788 58 T HA 0.066 4.416 4.350 -0.000 0.000 0.287 58 T C 1.028 175.682 174.700 -0.076 0.000 1.007 58 T CA 0.072 62.140 62.100 -0.053 0.000 1.005 58 T CB 0.403 69.241 68.868 -0.050 0.000 1.012 58 T HN 0.872 nan 8.240 nan 0.000 0.530 59 H N -0.218 118.765 119.070 -0.145 0.000 2.456 59 H HA -0.063 4.493 4.556 -0.000 0.000 0.296 59 H C 1.980 177.279 175.328 -0.048 0.000 1.079 59 H CA 1.386 57.374 56.048 -0.100 0.000 1.322 59 H CB -0.345 29.438 29.762 0.035 0.000 1.388 59 H HN 0.571 nan 8.280 nan 0.000 0.538 60 Q N 0.755 120.216 119.800 -0.565 0.000 2.084 60 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 60 Q C 2.358 178.250 176.000 -0.180 0.000 0.978 60 Q CA 1.858 57.412 55.803 -0.415 0.000 0.844 60 Q CB -0.004 28.515 28.738 -0.365 0.000 0.898 60 Q HN 0.673 nan 8.270 nan 0.000 0.426 61 Q N -0.486 119.232 119.800 -0.137 0.000 2.297 61 Q HA -0.022 4.318 4.340 -0.000 0.000 0.204 61 Q C 1.767 177.735 176.000 -0.054 0.000 0.962 61 Q CA 0.751 56.511 55.803 -0.072 0.000 0.879 61 Q CB 0.142 28.845 28.738 -0.058 0.000 0.947 61 Q HN 0.423 nan 8.270 nan 0.000 0.462 62 I N -0.698 119.821 120.570 -0.085 0.000 2.480 62 I HA 0.038 4.208 4.170 -0.000 0.000 0.251 62 I C 1.019 177.124 176.117 -0.019 0.000 1.124 62 I CA 0.710 61.965 61.300 -0.075 0.000 1.444 62 I CB 0.326 38.201 38.000 -0.208 0.000 1.098 62 I HN 0.222 nan 8.210 nan 0.000 0.428 63 G N 0.684 109.473 108.800 -0.019 0.000 2.355 63 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.619 63 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.619 63 G C -0.987 173.930 174.900 0.029 0.000 1.337 63 G CA -0.841 44.266 45.100 0.011 0.000 0.993 63 G HN 0.179 nan 8.290 nan 0.000 0.599 64 N N -0.600 118.117 118.700 0.028 0.000 2.407 64 N HA 0.476 5.216 4.740 -0.000 0.000 0.250 64 N C 0.337 175.863 175.510 0.027 0.000 1.236 64 N CA 0.768 53.832 53.050 0.025 0.000 0.879 64 N CB 0.114 38.609 38.487 0.013 0.000 1.088 64 N HN 0.567 nan 8.380 nan 0.000 0.450 65 M N 1.362 120.960 119.600 -0.004 0.000 2.457 65 M HA 0.351 4.831 4.480 -0.000 0.000 0.300 65 M C -0.991 175.279 176.300 -0.049 0.000 1.141 65 M CA -0.715 54.581 55.300 -0.007 0.000 0.901 65 M CB 2.125 34.720 32.600 -0.008 0.000 1.687 65 M HN 0.491 nan 8.290 nan 0.000 0.449 66 S N 2.807 118.507 115.700 -0.000 0.000 2.533 66 S HA 0.784 5.254 4.470 -0.000 0.000 0.271 66 S C -1.785 172.848 174.600 0.055 0.000 1.143 66 S CA -0.632 57.571 58.200 0.005 0.000 0.891 66 S CB 1.319 64.529 63.200 0.015 0.000 1.105 66 S HN 0.680 nan 8.310 nan 0.000 0.468 67 I N 3.975 124.588 120.570 0.071 0.000 2.509 67 I HA 0.469 4.639 4.170 -0.000 0.000 0.293 67 I C -0.318 175.901 176.117 0.170 0.000 1.020 67 I CA -0.734 60.642 61.300 0.125 0.000 1.088 67 I CB 2.076 40.144 38.000 0.113 0.000 1.267 67 I HN 0.625 nan 8.210 nan 0.000 0.430 68 N N 6.201 125.004 118.700 0.172 0.000 2.342 68 N HA 0.448 5.188 4.740 -0.000 0.000 0.293 68 N C -1.832 173.786 175.510 0.180 0.000 1.026 68 N CA -0.200 52.941 53.050 0.151 0.000 0.857 68 N CB 2.117 40.652 38.487 0.080 0.000 1.256 68 N HN 0.548 nan 8.380 nan 0.000 0.484 69 Y N 0.016 120.300 120.300 -0.026 0.000 2.638 69 Y HA 0.755 5.305 4.550 -0.000 0.000 0.335 69 Y C -1.069 174.730 175.900 -0.167 0.000 1.155 69 Y CA -1.031 57.007 58.100 -0.102 0.000 1.046 69 Y CB 1.017 39.421 38.460 -0.092 0.000 1.303 69 Y HN 0.474 nan 8.280 nan 0.000 0.460 70 G N 0.362 108.874 108.800 -0.480 0.000 2.733 70 G HA2 0.812 4.772 3.960 -0.000 0.000 0.297 70 G HA3 0.812 4.772 3.960 -0.000 0.000 0.297 70 G C -2.144 172.144 174.900 -1.020 0.000 1.422 70 G CA -0.549 44.101 45.100 -0.750 0.000 0.942 70 G HN 1.355 nan 8.290 nan 0.000 0.510 71 A N 0.623 123.152 122.820 -0.485 0.000 2.486 71 A HA 0.822 5.142 4.320 -0.000 0.000 0.300 71 A C -0.158 177.524 177.584 0.163 0.000 1.048 71 A CA -0.586 51.309 52.037 -0.237 0.000 0.696 71 A CB 1.614 20.572 19.000 -0.071 0.000 1.278 71 A HN 0.764 nan 8.150 nan 0.000 0.405 72 T N 2.105 116.832 114.554 0.288 0.000 2.761 72 T HA 0.398 4.748 4.350 -0.000 0.000 0.296 72 T C -0.934 173.915 174.700 0.249 0.000 0.934 72 T CA 0.848 63.097 62.100 0.249 0.000 1.091 72 T CB -0.370 68.621 68.868 0.205 0.000 0.896 72 T HN 0.473 nan 8.240 nan 0.000 0.515 73 Y N 4.068 124.416 120.300 0.080 0.000 2.333 73 Y HA 0.345 4.895 4.550 -0.000 0.000 0.324 73 Y C -0.432 175.510 175.900 0.069 0.000 1.033 73 Y CA -0.914 57.243 58.100 0.095 0.000 1.224 73 Y CB 0.846 39.372 38.460 0.110 0.000 1.120 73 Y HN 0.526 nan 8.280 nan 0.000 0.457 74 N N 8.435 127.023 118.700 -0.186 0.000 2.813 74 N HA 0.212 4.951 4.740 -0.000 0.000 0.282 74 N C -3.092 172.200 175.510 -0.364 0.000 1.748 74 N CA -1.145 51.754 53.050 -0.250 0.000 0.860 74 N CB 1.211 39.612 38.487 -0.143 0.000 1.204 74 N HN 0.460 nan 8.380 nan 0.000 0.490 75 P HA 0.133 nan 4.420 nan 0.000 0.274 75 P C -0.302 176.864 177.300 -0.223 0.000 1.231 75 P CA -0.261 62.646 63.100 -0.322 0.000 0.790 75 P CB 1.040 32.591 31.700 -0.248 0.000 0.951 76 N N 0.848 119.433 118.700 -0.192 0.000 2.841 76 N HA 0.460 5.200 4.740 -0.000 0.000 0.257 76 N C -0.136 175.362 175.510 -0.021 0.000 1.396 76 N CA -0.005 52.975 53.050 -0.115 0.000 0.823 76 N CB 0.021 38.405 38.487 -0.171 0.000 1.162 76 N HN 0.788 nan 8.380 nan 0.000 0.503 77 G N 1.315 110.152 108.800 0.061 0.000 2.280 77 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.277 77 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.277 77 G C -1.244 173.786 174.900 0.217 0.000 1.288 77 G CA -1.077 44.098 45.100 0.124 0.000 1.075 77 G HN 0.570 nan 8.290 nan 0.000 0.480 78 N N -0.001 118.848 118.700 0.248 0.000 2.497 78 N HA 0.484 5.224 4.740 -0.000 0.000 0.268 78 N C -0.264 175.407 175.510 0.267 0.000 1.171 78 N CA 0.864 54.099 53.050 0.308 0.000 0.948 78 N CB 0.665 39.356 38.487 0.341 0.000 1.069 78 N HN 0.912 nan 8.380 nan 0.000 0.460 79 S N 2.228 118.061 115.700 0.222 0.000 2.578 79 S HA 0.354 4.824 4.470 -0.000 0.000 0.285 79 S C -2.128 172.682 174.600 0.351 0.000 1.126 79 S CA -0.654 57.680 58.200 0.224 0.000 0.878 79 S CB 0.276 63.790 63.200 0.523 0.000 1.091 79 S HN 0.469 nan 8.310 nan 0.000 0.450 80 Y N 2.081 122.671 120.300 0.482 0.000 2.485 80 Y HA 0.760 5.310 4.550 -0.000 0.000 0.345 80 Y C -0.399 175.646 175.900 0.242 0.000 0.998 80 Y CA -1.388 56.965 58.100 0.420 0.000 1.059 80 Y CB 1.413 40.090 38.460 0.361 0.000 1.234 80 Y HN 0.574 nan 8.280 nan 0.000 0.461 81 L N 2.521 123.837 121.223 0.154 0.000 2.316 81 L HA 0.803 5.143 4.340 -0.000 0.000 0.280 81 L C -0.442 176.436 176.870 0.014 0.000 1.006 81 L CA 0.141 54.859 54.840 -0.203 0.000 0.836 81 L CB 1.126 42.705 42.059 -0.800 0.000 1.221 81 L HN 0.781 nan 8.230 nan 0.000 0.418 82 T N 3.152 117.740 114.554 0.057 0.000 2.840 82 T HA 0.528 4.878 4.350 -0.000 0.000 0.317 82 T C -1.311 173.432 174.700 0.073 0.000 1.401 82 T CA -0.419 61.761 62.100 0.133 0.000 1.028 82 T CB 1.114 70.200 68.868 0.363 0.000 1.317 82 T HN 0.250 nan 8.240 nan 0.000 0.495 83 V N 3.998 123.955 119.914 0.071 0.000 2.649 83 V HA 0.534 4.654 4.120 -0.000 0.000 0.292 83 V C -0.546 175.635 176.094 0.146 0.000 1.055 83 V CA -0.167 62.191 62.300 0.098 0.000 1.023 83 V CB 0.799 32.665 31.823 0.072 0.000 0.992 83 V HN 0.820 nan 8.190 nan 0.000 0.480 84 Y N 2.549 122.777 120.300 -0.120 0.000 2.562 84 Y HA 0.807 5.357 4.550 -0.000 0.000 0.345 84 Y C 0.055 175.579 175.900 -0.628 0.000 1.045 84 Y CA 0.182 57.972 58.100 -0.516 0.000 1.028 84 Y CB 2.234 40.376 38.460 -0.530 0.000 1.297 84 Y HN 0.847 nan 8.280 nan 0.000 0.463 85 G N 1.601 109.184 108.800 -2.027 0.000 2.341 85 G HA2 0.379 4.339 3.960 -0.000 0.000 0.299 85 G HA3 0.379 4.339 3.960 -0.000 0.000 0.299 85 G C -2.598 171.091 174.900 -2.018 0.000 1.274 85 G CA -0.919 43.197 45.100 -1.641 0.000 0.853 85 G HN 0.604 nan 8.290 nan 0.000 0.493 86 W N -0.164 120.683 121.300 -0.756 0.000 3.127 86 W HA 0.637 5.297 4.660 -0.000 0.000 0.330 86 W C 0.281 176.813 176.519 0.022 0.000 1.187 86 W CA -0.264 56.842 57.345 -0.398 0.000 1.198 86 W CB 2.345 31.578 29.460 -0.378 0.000 1.408 86 W HN 0.767 nan 8.180 nan 0.000 0.529 87 T N -0.989 113.702 114.554 0.229 0.000 2.949 87 T HA 0.848 5.198 4.350 -0.000 0.000 0.287 87 T C -0.656 174.085 174.700 0.069 0.000 1.034 87 T CA -0.776 61.410 62.100 0.142 0.000 1.018 87 T CB 1.383 70.275 68.868 0.040 0.000 1.135 87 T HN 0.776 nan 8.240 nan 0.000 0.532 88 V N -1.569 118.364 119.914 0.033 0.000 2.914 88 V HA 0.708 4.828 4.120 -0.000 0.000 0.314 88 V C -0.375 175.715 176.094 -0.008 0.000 1.084 88 V CA -0.869 61.419 62.300 -0.019 0.000 0.963 88 V CB 1.098 32.895 31.823 -0.044 0.000 1.025 88 V HN 1.108 nan 8.190 nan 0.000 0.432 89 D N 1.803 122.193 120.400 -0.017 0.000 2.803 89 D HA -0.104 4.536 4.640 -0.000 0.000 0.233 89 D C -2.051 174.255 176.300 0.010 0.000 1.182 89 D CA 0.974 54.972 54.000 -0.003 0.000 0.726 89 D CB -0.341 40.457 40.800 -0.003 0.000 0.987 89 D HN 0.840 nan 8.370 nan 0.000 0.412 90 P HA 0.230 nan 4.420 nan 0.000 0.282 90 P C 0.091 177.383 177.300 -0.012 0.000 1.259 90 P CA -0.925 62.180 63.100 0.009 0.000 0.826 90 P CB 0.882 32.600 31.700 0.030 0.000 1.064 91 L N 2.067 123.282 121.223 -0.014 0.000 2.433 91 L HA 0.217 4.557 4.340 -0.000 0.000 0.275 91 L C -0.786 176.076 176.870 -0.013 0.000 1.128 91 L CA -0.006 54.821 54.840 -0.023 0.000 0.875 91 L CB 0.175 42.212 42.059 -0.037 0.000 1.171 91 L HN 0.122 nan 8.230 nan 0.000 0.463 92 V N 4.903 124.788 119.914 -0.049 0.000 2.711 92 V HA 0.262 4.382 4.120 -0.000 0.000 0.304 92 V C -0.373 175.472 176.094 -0.415 0.000 1.097 92 V CA -0.823 61.320 62.300 -0.261 0.000 0.906 92 V CB 2.134 33.641 31.823 -0.528 0.000 1.015 92 V HN 0.707 nan 8.190 nan 0.000 0.427 93 E N 4.458 124.217 120.200 -0.736 0.000 2.197 93 E HA 0.657 5.007 4.350 -0.000 0.000 0.281 93 E C -1.504 174.513 176.600 -0.973 0.000 0.995 93 E CA -0.496 55.027 56.400 -1.461 0.000 0.808 93 E CB 1.301 30.028 29.700 -1.622 0.000 1.093 93 E HN 0.558 nan 8.360 nan 0.000 0.394 94 F N 2.442 121.779 119.950 -1.021 0.000 2.603 94 F HA 0.653 5.180 4.527 -0.000 0.000 0.317 94 F C -1.897 173.526 175.800 -0.628 0.000 1.066 94 F CA -1.096 56.507 58.000 -0.662 0.000 0.941 94 F CB 0.957 39.794 39.000 -0.271 0.000 1.291 94 F HN 0.295 nan 8.300 nan 0.000 0.472 95 Y N 1.710 121.964 120.300 -0.076 0.000 2.513 95 Y HA 0.665 5.215 4.550 -0.000 0.000 0.340 95 Y C -0.961 175.118 175.900 0.299 0.000 1.055 95 Y CA -1.001 57.076 58.100 -0.037 0.000 1.020 95 Y CB 2.514 40.669 38.460 -0.507 0.000 1.301 95 Y HN 0.611 nan 8.280 nan 0.000 0.453 96 I N 4.137 124.938 120.570 0.386 0.000 2.466 96 I HA 0.344 4.514 4.170 -0.000 0.000 0.279 96 I C -1.163 175.101 176.117 0.245 0.000 1.033 96 I CA -0.702 60.722 61.300 0.207 0.000 1.123 96 I CB 1.124 38.993 38.000 -0.218 0.000 1.237 96 I HN 0.222 nan 8.210 nan 0.000 0.460 97 V N 5.319 125.459 119.914 0.376 0.000 2.407 97 V HA 0.218 4.338 4.120 -0.000 0.000 0.278 97 V C 0.229 176.597 176.094 0.457 0.000 1.037 97 V CA -0.070 62.456 62.300 0.376 0.000 0.900 97 V CB 1.585 33.597 31.823 0.314 0.000 0.983 97 V HN 0.624 nan 8.190 nan 0.000 0.459 98 D N 1.456 122.068 120.400 0.355 0.000 2.431 98 D HA 0.175 4.815 4.640 -0.000 0.000 0.227 98 D C 0.822 177.258 176.300 0.227 0.000 1.030 98 D CA 0.803 54.998 54.000 0.325 0.000 0.897 98 D CB 0.968 41.935 40.800 0.278 0.000 1.058 98 D HN 0.553 nan 8.370 nan 0.000 0.500 99 S N -1.537 114.276 115.700 0.188 0.000 2.685 99 S HA 0.709 5.179 4.470 -0.000 0.000 0.282 99 S C -1.945 172.903 174.600 0.413 0.000 1.159 99 S CA -0.864 57.333 58.200 -0.005 0.000 0.833 99 S CB 0.808 63.959 63.200 -0.083 0.000 1.151 99 S HN 0.183 nan 8.310 nan 0.000 0.485 100 W N -0.282 121.292 121.300 0.457 0.000 2.959 100 W HA 0.786 5.446 4.660 -0.000 0.000 0.358 100 W C 0.038 176.825 176.519 0.446 0.000 1.228 100 W CA -0.403 57.252 57.345 0.516 0.000 1.183 100 W CB 0.069 29.751 29.460 0.371 0.000 1.467 100 W HN 0.806 nan 8.180 nan 0.000 0.578 101 G N 0.008 109.166 108.800 0.597 0.000 3.226 101 G HA2 0.299 4.259 3.960 -0.000 0.000 0.190 101 G HA3 0.299 4.259 3.960 -0.000 0.000 0.190 101 G C 0.834 175.978 174.900 0.406 0.000 1.988 101 G CA 0.573 45.863 45.100 0.316 0.000 0.859 101 G HN 0.880 nan 8.290 nan 0.000 0.631 102 T N -3.852 110.926 114.554 0.374 0.000 3.067 102 T HA 0.081 4.431 4.350 -0.000 0.000 0.261 102 T C 0.179 175.159 174.700 0.465 0.000 1.110 102 T CA 0.405 62.713 62.100 0.347 0.000 1.113 102 T CB 0.096 69.109 68.868 0.243 0.000 0.917 102 T HN 0.275 nan 8.240 nan 0.000 0.499 103 W N 1.720 123.201 121.300 0.302 0.000 2.957 103 W HA 0.585 5.245 4.660 -0.000 0.000 0.336 103 W C -0.964 175.524 176.519 -0.052 0.000 1.087 103 W CA -1.743 55.680 57.345 0.130 0.000 1.235 103 W CB 1.461 30.972 29.460 0.085 0.000 1.399 103 W HN -0.088 nan 8.180 nan 0.000 0.480 104 R N 7.593 127.472 120.500 -1.035 0.000 2.221 104 R HA 0.440 4.780 4.340 -0.000 0.000 0.327 104 R C -2.197 172.912 176.300 -1.985 0.000 1.033 104 R CA -1.351 53.688 56.100 -1.768 0.000 0.887 104 R CB 1.006 30.379 30.300 -1.545 0.000 1.057 104 R HN 0.207 nan 8.270 nan 0.000 0.455 105 P HA 0.232 nan 4.420 nan 0.000 0.278 105 P C -2.569 173.711 177.300 -1.700 0.000 1.266 105 P CA -1.482 60.434 63.100 -1.974 0.000 0.807 105 P CB 1.380 32.124 31.700 -1.593 0.000 1.094 106 P HA 0.214 nan 4.420 nan 0.000 0.302 106 P C 0.276 177.161 177.300 -0.691 0.000 1.455 106 P CA 0.118 62.317 63.100 -1.501 0.000 1.200 106 P CB 0.382 30.786 31.700 -2.160 0.000 1.586 107 G N -0.566 107.833 108.800 -0.669 0.000 2.712 107 G HA2 0.329 4.288 3.960 -0.000 0.000 0.686 107 G HA3 0.329 4.288 3.960 -0.000 0.000 0.686 107 G C 0.007 174.756 174.900 -0.252 0.000 1.321 107 G CA -0.106 44.863 45.100 -0.218 0.000 0.813 107 G HN 0.641 nan 8.290 nan 0.000 0.599 108 G N -1.003 107.757 108.800 -0.066 0.000 2.587 108 G HA2 0.396 4.356 3.960 -0.000 0.000 0.212 108 G HA3 0.396 4.356 3.960 -0.000 0.000 0.212 108 G C -0.057 174.911 174.900 0.113 0.000 1.327 108 G CA 0.501 45.614 45.100 0.022 0.000 0.898 108 G HN 2.160 nan 8.290 nan 0.000 0.551 109 T N 3.476 118.113 114.554 0.137 0.000 2.770 109 T HA 0.628 4.978 4.350 -0.000 0.000 0.283 109 T C -2.251 172.477 174.700 0.048 0.000 0.988 109 T CA -0.478 61.683 62.100 0.102 0.000 0.957 109 T CB 1.690 70.581 68.868 0.040 0.000 0.930 109 T HN 0.565 nan 8.240 nan 0.000 0.443 110 P HA 0.138 nan 4.420 nan 0.000 0.265 110 P C 0.402 177.560 177.300 -0.236 0.000 1.187 110 P CA -0.093 62.712 63.100 -0.492 0.000 0.766 110 P CB 0.728 32.156 31.700 -0.453 0.000 0.820 111 K N 0.844 121.100 120.400 -0.240 0.000 2.361 111 K HA 0.329 4.648 4.320 -0.000 0.000 0.194 111 K C 0.915 177.455 176.600 -0.101 0.000 1.032 111 K CA 0.224 56.437 56.287 -0.123 0.000 1.048 111 K CB 0.354 32.797 32.500 -0.095 0.000 0.842 111 K HN 0.728 nan 8.250 nan 0.000 0.526 112 G N 0.330 109.049 108.800 -0.135 0.000 2.316 112 G HA2 0.162 4.122 3.960 -0.000 0.000 0.296 112 G HA3 0.162 4.122 3.960 -0.000 0.000 0.296 112 G C -1.171 173.686 174.900 -0.071 0.000 1.399 112 G CA -0.750 44.306 45.100 -0.073 0.000 0.833 112 G HN -0.011 nan 8.290 nan 0.000 0.565 113 T N -2.166 112.377 114.554 -0.018 0.000 2.907 113 T HA 0.827 5.177 4.350 -0.000 0.000 0.290 113 T C -0.719 174.007 174.700 0.043 0.000 1.066 113 T CA -0.770 61.344 62.100 0.023 0.000 1.012 113 T CB 2.182 71.060 68.868 0.017 0.000 1.184 113 T HN 1.525 nan 8.240 nan 0.000 0.522 114 I N 0.854 121.473 120.570 0.081 0.000 2.610 114 I HA 0.462 4.632 4.170 -0.000 0.000 0.289 114 I C -1.831 174.339 176.117 0.088 0.000 1.163 114 I CA -0.896 60.420 61.300 0.026 0.000 1.044 114 I CB 1.712 39.653 38.000 -0.098 0.000 1.251 114 I HN 0.819 nan 8.210 nan 0.000 0.424 115 N N 6.427 125.154 118.700 0.045 0.000 2.426 115 N HA 0.719 5.459 4.740 -0.000 0.000 0.275 115 N C -1.338 174.194 175.510 0.036 0.000 1.019 115 N CA -0.449 52.646 53.050 0.074 0.000 0.941 115 N CB 2.405 40.918 38.487 0.043 0.000 1.123 115 N HN 0.328 nan 8.380 nan 0.000 0.486 116 V N 1.764 121.733 119.914 0.093 0.000 3.106 116 V HA 0.161 4.281 4.120 -0.000 0.000 0.280 116 V C -1.370 174.811 176.094 0.144 0.000 1.525 116 V CA -0.659 61.660 62.300 0.033 0.000 0.999 116 V CB 1.930 33.655 31.823 -0.163 0.000 1.186 116 V HN 0.870 nan 8.190 nan 0.000 0.448 117 D N 3.853 124.311 120.400 0.098 0.000 2.811 117 D HA -0.188 4.452 4.640 -0.000 0.000 0.231 117 D C 1.037 177.420 176.300 0.138 0.000 1.157 117 D CA 1.980 56.059 54.000 0.132 0.000 0.716 117 D CB -1.222 39.693 40.800 0.192 0.000 1.077 117 D HN 2.006 nan 8.370 nan 0.000 0.428 118 G N -1.369 107.492 108.800 0.102 0.000 2.143 118 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.249 118 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.249 118 G C 0.514 175.461 174.900 0.078 0.000 0.981 118 G CA 0.607 45.751 45.100 0.074 0.000 0.665 118 G HN 0.996 nan 8.290 nan 0.000 0.528 119 G N -1.870 107.003 108.800 0.121 0.000 2.730 119 G HA2 0.778 4.738 3.960 -0.000 0.000 0.289 119 G HA3 0.778 4.738 3.960 -0.000 0.000 0.289 119 G C -0.772 174.171 174.900 0.073 0.000 1.341 119 G CA 0.290 45.428 45.100 0.063 0.000 0.932 119 G HN 0.629 nan 8.290 nan 0.000 0.481 120 T N 0.000 114.526 114.554 -0.047 0.000 2.863 120 T HA 0.609 4.959 4.350 -0.000 0.000 0.285 120 T C -1.608 173.043 174.700 -0.082 0.000 1.009 120 T CA -0.058 62.059 62.100 0.029 0.000 0.989 120 T CB 1.237 70.118 68.868 0.023 0.000 1.004 120 T HN 0.328 nan 8.240 nan 0.000 0.455 121 Y N 1.142 121.513 120.300 0.119 0.000 2.406 121 Y HA 0.420 4.970 4.550 -0.000 0.000 0.340 121 Y C 0.376 176.343 175.900 0.112 0.000 0.975 121 Y CA -1.069 57.135 58.100 0.174 0.000 1.056 121 Y CB 1.745 40.386 38.460 0.301 0.000 1.210 121 Y HN 0.494 nan 8.280 nan 0.000 0.448 122 Q N 3.087 123.014 119.800 0.213 0.000 2.230 122 Q HA 0.628 4.968 4.340 -0.000 0.000 0.248 122 Q C -0.956 175.041 176.000 -0.006 0.000 0.915 122 Q CA -0.572 55.227 55.803 -0.006 0.000 0.900 122 Q CB 1.994 30.638 28.738 -0.158 0.000 1.229 122 Q HN 0.565 nan 8.270 nan 0.000 0.439 123 I N 2.256 122.682 120.570 -0.241 0.000 2.404 123 I HA 0.407 4.577 4.170 -0.000 0.000 0.293 123 I C -1.149 174.741 176.117 -0.378 0.000 0.992 123 I CA -0.783 60.489 61.300 -0.047 0.000 1.149 123 I CB 0.862 38.922 38.000 0.101 0.000 1.315 123 I HN 0.551 nan 8.210 nan 0.000 0.446 124 Y N 3.019 123.337 120.300 0.030 0.000 2.581 124 Y HA 0.490 5.040 4.550 -0.000 0.000 0.345 124 Y C -0.390 175.538 175.900 0.047 0.000 1.036 124 Y CA -1.026 57.064 58.100 -0.017 0.000 1.042 124 Y CB 1.748 40.124 38.460 -0.139 0.000 1.289 124 Y HN 0.431 nan 8.280 nan 0.000 0.471 125 E N 1.499 121.823 120.200 0.208 0.000 2.216 125 E HA 0.529 4.879 4.350 -0.000 0.000 0.260 125 E C -1.278 175.438 176.600 0.193 0.000 0.880 125 E CA -0.565 55.955 56.400 0.200 0.000 0.765 125 E CB 1.218 30.959 29.700 0.069 0.000 1.174 125 E HN 0.771 nan 8.360 nan 0.000 0.417 126 T N 0.419 115.119 114.554 0.242 0.000 2.905 126 T HA 0.614 4.964 4.350 -0.000 0.000 0.283 126 T C -0.138 174.591 174.700 0.048 0.000 1.031 126 T CA -0.707 61.480 62.100 0.145 0.000 1.002 126 T CB 1.837 70.815 68.868 0.183 0.000 1.200 126 T HN 0.212 nan 8.240 nan 0.000 0.560 127 T N 1.403 115.918 114.554 -0.065 0.000 2.848 127 T HA 0.559 4.909 4.350 -0.000 0.000 0.285 127 T C -0.624 173.794 174.700 -0.470 0.000 0.995 127 T CA -0.802 61.102 62.100 -0.326 0.000 0.970 127 T CB 1.185 69.788 68.868 -0.441 0.000 0.976 127 T HN 0.448 nan 8.240 nan 0.000 0.441 128 R N 2.217 122.287 120.500 -0.715 0.000 2.460 128 R HA 0.440 4.780 4.340 -0.000 0.000 0.303 128 R C -1.333 174.506 176.300 -0.768 0.000 0.968 128 R CA -0.609 55.083 56.100 -0.680 0.000 0.889 128 R CB 1.518 31.299 30.300 -0.864 0.000 1.123 128 R HN 0.609 nan 8.270 nan 0.000 0.455 129 Y N 1.737 121.910 120.300 -0.212 0.000 2.328 129 Y HA 0.181 4.731 4.550 -0.000 0.000 0.336 129 Y C 0.358 176.226 175.900 -0.053 0.000 0.960 129 Y CA -0.895 57.136 58.100 -0.115 0.000 1.134 129 Y CB 1.309 39.733 38.460 -0.061 0.000 1.166 129 Y HN 0.617 nan 8.280 nan 0.000 0.464 130 N N 2.562 121.326 118.700 0.107 0.000 2.705 130 N HA -0.205 4.535 4.740 -0.000 0.000 0.255 130 N C -0.887 174.696 175.510 0.121 0.000 1.008 130 N CA 0.743 53.860 53.050 0.112 0.000 0.742 130 N CB -0.587 37.964 38.487 0.108 0.000 0.906 130 N HN 0.655 nan 8.380 nan 0.000 0.541 131 Q N -0.414 119.476 119.800 0.150 0.000 2.378 131 Q HA 0.543 4.883 4.340 -0.000 0.000 0.276 131 Q C -2.278 173.891 176.000 0.281 0.000 1.083 131 Q CA -1.563 54.365 55.803 0.208 0.000 0.856 131 Q CB 1.347 30.199 28.738 0.190 0.000 1.383 131 Q HN 0.081 nan 8.270 nan 0.000 0.458 132 P HA 0.022 nan 4.420 nan 0.000 0.268 132 P C -0.593 176.736 177.300 0.048 0.000 1.204 132 P CA 0.337 63.498 63.100 0.102 0.000 0.768 132 P CB 0.766 32.521 31.700 0.092 0.000 0.842 133 S N 1.698 117.267 115.700 -0.218 0.000 2.705 133 S HA 0.371 4.841 4.470 -0.000 0.000 0.280 133 S C 1.226 175.318 174.600 -0.847 0.000 1.174 133 S CA -0.794 57.033 58.200 -0.622 0.000 0.823 133 S CB 0.451 63.194 63.200 -0.762 0.000 1.162 133 S HN 0.401 nan 8.310 nan 0.000 0.487 134 I N -1.776 117.940 120.570 -1.423 0.000 2.700 134 I HA 0.131 4.301 4.170 -0.000 0.000 0.261 134 I C 0.776 176.433 176.117 -0.767 0.000 1.219 134 I CA 0.917 61.515 61.300 -1.171 0.000 1.463 134 I CB -0.393 36.585 38.000 -1.704 0.000 1.092 134 I HN 0.284 nan 8.210 nan 0.000 0.452 135 K N 2.450 122.459 120.400 -0.652 0.000 2.681 135 K HA 0.422 4.742 4.320 -0.000 0.000 0.211 135 K C 0.637 177.086 176.600 -0.252 0.000 1.075 135 K CA 0.506 56.562 56.287 -0.385 0.000 1.141 135 K CB 0.200 32.508 32.500 -0.319 0.000 0.896 135 K HN 0.582 nan 8.250 nan 0.000 0.470 136 G N 0.677 109.326 108.800 -0.252 0.000 2.681 136 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 136 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 136 G C -0.467 174.385 174.900 -0.080 0.000 1.353 136 G CA -0.793 44.224 45.100 -0.139 0.000 0.872 136 G HN 0.117 nan 8.290 nan 0.000 0.557 137 T N 1.349 115.899 114.554 -0.007 0.000 2.817 137 T HA 0.591 4.941 4.350 -0.000 0.000 0.295 137 T C 0.740 175.487 174.700 0.078 0.000 0.958 137 T CA 1.453 63.588 62.100 0.058 0.000 1.157 137 T CB 0.482 69.389 68.868 0.065 0.000 0.898 137 T HN 1.940 nan 8.240 nan 0.000 0.536 138 A N 3.290 126.208 122.820 0.163 0.000 2.588 138 A HA 0.785 5.105 4.320 -0.000 0.000 0.290 138 A C -0.365 177.368 177.584 0.248 0.000 1.136 138 A CA -0.883 51.272 52.037 0.197 0.000 0.681 138 A CB 1.553 20.662 19.000 0.183 0.000 1.282 138 A HN 0.554 nan 8.150 nan 0.000 0.421 139 T N 1.528 116.183 114.554 0.169 0.000 2.770 139 T HA 0.693 5.043 4.350 -0.000 0.000 0.283 139 T C -1.077 173.629 174.700 0.010 0.000 0.988 139 T CA 0.102 62.177 62.100 -0.041 0.000 0.957 139 T CB -0.147 68.717 68.868 -0.008 0.000 0.930 139 T HN 0.878 nan 8.240 nan 0.000 0.443 140 F N 0.087 119.962 119.950 -0.125 0.000 2.711 140 F HA 0.638 5.165 4.527 -0.000 0.000 0.313 140 F C -0.633 175.080 175.800 -0.145 0.000 1.141 140 F CA -1.553 56.387 58.000 -0.100 0.000 0.941 140 F CB 0.923 39.911 39.000 -0.020 0.000 1.349 140 F HN 0.105 nan 8.300 nan 0.000 0.464 141 Q N 1.478 121.305 119.800 0.045 0.000 2.340 141 Q HA 0.349 4.688 4.340 -0.000 0.000 0.249 141 Q C -1.153 174.817 176.000 -0.048 0.000 0.957 141 Q CA -0.216 55.572 55.803 -0.026 0.000 0.882 141 Q CB 1.446 30.204 28.738 0.033 0.000 1.235 141 Q HN 0.800 nan 8.270 nan 0.000 0.439 142 Q N 1.502 121.278 119.800 -0.041 0.000 2.337 142 Q HA 0.473 4.813 4.340 -0.000 0.000 0.266 142 Q C -1.121 174.881 176.000 0.004 0.000 1.023 142 Q CA -0.647 55.069 55.803 -0.145 0.000 0.829 142 Q CB 1.532 30.238 28.738 -0.053 0.000 1.306 142 Q HN 0.405 nan 8.270 nan 0.000 0.449 143 Y N 0.656 120.706 120.300 -0.417 0.000 2.377 143 Y HA 0.489 5.039 4.550 -0.000 0.000 0.339 143 Y C -0.888 174.558 175.900 -0.756 0.000 1.011 143 Y CA -1.721 55.999 58.100 -0.633 0.000 1.093 143 Y CB 1.046 38.884 38.460 -1.038 0.000 1.201 143 Y HN 0.582 nan 8.280 nan 0.000 0.455 144 W N 0.235 121.311 121.300 -0.374 0.000 3.022 144 W HA 0.676 5.335 4.660 -0.000 0.000 0.335 144 W C -0.734 175.912 176.519 0.213 0.000 1.133 144 W CA -0.614 56.716 57.345 -0.026 0.000 1.219 144 W CB 2.029 31.503 29.460 0.022 0.000 1.409 144 W HN 0.202 nan 8.180 nan 0.000 0.507 145 S N 1.497 117.636 115.700 0.732 0.000 2.502 145 S HA 0.760 5.230 4.470 -0.000 0.000 0.304 145 S C -1.124 173.861 174.600 0.643 0.000 1.097 145 S CA -0.701 57.929 58.200 0.716 0.000 1.045 145 S CB 1.396 65.002 63.200 0.676 0.000 1.019 145 S HN 0.209 nan 8.310 nan 0.000 0.481 146 V N 3.760 124.037 119.914 0.606 0.000 2.525 146 V HA 0.456 4.576 4.120 -0.000 0.000 0.299 146 V C 0.215 176.500 176.094 0.320 0.000 1.034 146 V CA -0.915 61.628 62.300 0.404 0.000 0.863 146 V CB 1.656 33.511 31.823 0.052 0.000 0.999 146 V HN 0.779 nan 8.190 nan 0.000 0.423 147 R N 1.850 122.480 120.500 0.216 0.000 2.590 147 R HA 0.161 4.501 4.340 -0.000 0.000 0.274 147 R C 1.506 177.852 176.300 0.078 0.000 1.061 147 R CA 0.650 56.612 56.100 -0.231 0.000 1.081 147 R CB 1.035 31.200 30.300 -0.224 0.000 0.984 147 R HN 0.965 nan 8.270 nan 0.000 0.448 148 T N -1.326 113.224 114.554 -0.008 0.000 2.995 148 T HA -0.036 4.314 4.350 -0.000 0.000 0.269 148 T C 0.747 175.571 174.700 0.206 0.000 1.091 148 T CA 0.763 62.914 62.100 0.084 0.000 1.128 148 T CB -0.058 68.830 68.868 0.034 0.000 0.891 148 T HN 0.543 nan 8.240 nan 0.000 0.492 149 S N -0.591 115.225 115.700 0.194 0.000 2.651 149 S HA 0.576 5.046 4.470 -0.000 0.000 0.279 149 S C -1.305 173.309 174.600 0.025 0.000 1.148 149 S CA -1.321 56.996 58.200 0.196 0.000 0.837 149 S CB 1.836 65.083 63.200 0.078 0.000 1.138 149 S HN 0.257 nan 8.310 nan 0.000 0.478 150 K N 0.495 120.757 120.400 -0.230 0.000 2.270 150 K HA 0.474 4.794 4.320 -0.000 0.000 0.276 150 K C -0.092 176.429 176.600 -0.132 0.000 1.023 150 K CA -0.325 55.727 56.287 -0.391 0.000 0.955 150 K CB 0.702 32.864 32.500 -0.564 0.000 0.975 150 K HN 0.610 nan 8.250 nan 0.000 0.471 151 R N 0.698 121.163 120.500 -0.058 0.000 2.584 151 R HA 0.148 4.488 4.340 -0.000 0.000 0.276 151 R C -0.543 175.813 176.300 0.094 0.000 1.046 151 R CA -0.383 55.735 56.100 0.030 0.000 0.906 151 R CB 1.413 31.759 30.300 0.077 0.000 1.215 151 R HN 0.777 nan 8.270 nan 0.000 0.449 152 T N -1.114 113.488 114.554 0.080 0.000 3.200 152 T HA 0.271 4.621 4.350 -0.000 0.000 0.284 152 T C -0.347 174.321 174.700 -0.054 0.000 1.009 152 T CA 0.164 62.338 62.100 0.123 0.000 0.907 152 T CB -0.073 68.871 68.868 0.126 0.000 1.120 152 T HN 0.542 nan 8.240 nan 0.000 0.534 153 S N -1.290 114.247 115.700 -0.272 0.000 2.595 153 S HA 0.842 5.312 4.470 -0.000 0.000 0.270 153 S C -0.116 174.165 174.600 -0.532 0.000 1.145 153 S CA -0.236 57.532 58.200 -0.720 0.000 0.825 153 S CB 1.415 64.426 63.200 -0.316 0.000 1.107 153 S HN 1.509 nan 8.310 nan 0.000 0.461 154 G N 0.311 108.762 108.800 -0.581 0.000 2.270 154 G HA2 0.343 4.303 3.960 -0.000 0.000 0.268 154 G HA3 0.343 4.303 3.960 -0.000 0.000 0.268 154 G C -1.039 173.818 174.900 -0.072 0.000 1.312 154 G CA -0.145 44.833 45.100 -0.203 0.000 1.050 154 G HN 1.297 nan 8.290 nan 0.000 0.474 155 T N 0.582 115.185 114.554 0.082 0.000 2.824 155 T HA 0.667 5.017 4.350 -0.000 0.000 0.282 155 T C -0.221 174.592 174.700 0.188 0.000 0.993 155 T CA -0.187 61.995 62.100 0.138 0.000 0.967 155 T CB 1.234 70.149 68.868 0.079 0.000 0.960 155 T HN 0.557 nan 8.240 nan 0.000 0.441 156 I N 2.517 123.196 120.570 0.181 0.000 2.382 156 I HA 0.259 4.429 4.170 -0.000 0.000 0.286 156 I C 0.221 176.357 176.117 0.031 0.000 1.002 156 I CA -0.582 60.787 61.300 0.115 0.000 1.135 156 I CB 1.696 39.733 38.000 0.061 0.000 1.288 156 I HN 0.516 nan 8.210 nan 0.000 0.448 157 S N 5.354 121.068 115.700 0.023 0.000 3.483 157 S HA 0.091 4.561 4.470 -0.000 0.000 0.274 157 S C 1.466 175.996 174.600 -0.117 0.000 1.289 157 S CA -0.525 57.647 58.200 -0.047 0.000 0.938 157 S CB 0.473 63.638 63.200 -0.059 0.000 1.453 157 S HN 0.476 nan 8.310 nan 0.000 0.494 158 V N 2.609 122.384 119.914 -0.232 0.000 2.282 158 V HA -0.212 3.908 4.120 -0.000 0.000 0.249 158 V C 2.371 177.942 176.094 -0.871 0.000 1.057 158 V CA 2.116 64.078 62.300 -0.562 0.000 1.032 158 V CB -0.776 30.707 31.823 -0.568 0.000 0.645 158 V HN 0.706 nan 8.190 nan 0.000 0.447 159 S N -1.046 114.317 115.700 -0.561 0.000 2.419 159 S HA -0.191 4.279 4.470 -0.000 0.000 0.233 159 S C 1.911 176.330 174.600 -0.302 0.000 1.016 159 S CA 1.307 59.265 58.200 -0.403 0.000 0.974 159 S CB -0.252 62.894 63.200 -0.089 0.000 0.786 159 S HN 0.688 nan 8.310 nan 0.000 0.492 160 E N 0.138 120.161 120.200 -0.294 0.000 2.072 160 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 160 E C 1.864 178.212 176.600 -0.419 0.000 0.982 160 E CA 0.756 56.987 56.400 -0.283 0.000 0.803 160 E CB -0.147 29.392 29.700 -0.269 0.000 0.755 160 E HN 0.606 nan 8.360 nan 0.000 0.453 161 H N -0.175 118.547 119.070 -0.580 0.000 2.353 161 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 161 H C 2.097 176.745 175.328 -1.133 0.000 1.090 161 H CA 1.189 56.739 56.048 -0.830 0.000 1.327 161 H CB -0.264 28.937 29.762 -0.935 0.000 1.383 161 H HN 0.249 nan 8.280 nan 0.000 0.508 162 F N 1.010 120.393 119.950 -0.945 0.000 2.134 162 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 162 F C 2.826 178.348 175.800 -0.464 0.000 1.097 162 F CA 0.405 57.843 58.000 -0.937 0.000 1.264 162 F CB -0.033 38.348 39.000 -1.032 0.000 1.001 162 F HN 0.035 nan 8.300 nan 0.000 0.479 163 R N 0.339 120.778 120.500 -0.102 0.000 2.092 163 R HA -0.117 4.223 4.340 -0.000 0.000 0.231 163 R C 2.413 178.690 176.300 -0.039 0.000 1.119 163 R CA 0.989 57.086 56.100 -0.004 0.000 0.970 163 R CB -0.578 29.724 30.300 0.003 0.000 0.864 163 R HN 0.235 nan 8.270 nan 0.000 0.440 164 A N 0.913 123.656 122.820 -0.128 0.000 1.877 164 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 164 A C 1.619 179.261 177.584 0.097 0.000 1.186 164 A CA 1.080 53.084 52.037 -0.055 0.000 0.620 164 A CB -0.717 18.220 19.000 -0.106 0.000 0.822 164 A HN 0.356 nan 8.150 nan 0.000 0.443 165 W N 0.212 121.498 121.300 -0.024 0.000 2.335 165 W HA -0.113 4.547 4.660 -0.000 0.000 0.311 165 W C 2.201 178.646 176.519 -0.123 0.000 1.213 165 W CA 1.065 58.353 57.345 -0.094 0.000 1.274 165 W CB -1.309 28.088 29.460 -0.104 0.000 1.148 165 W HN 0.529 nan 8.180 nan 0.000 0.498 166 E N 0.255 120.549 120.200 0.156 0.000 2.150 166 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 166 E C 2.256 178.884 176.600 0.047 0.000 0.985 166 E CA 1.737 58.187 56.400 0.084 0.000 0.814 166 E CB -0.366 29.395 29.700 0.101 0.000 0.752 166 E HN 0.171 nan 8.360 nan 0.000 0.466 167 S N 0.885 116.611 115.700 0.044 0.000 2.419 167 S HA -0.088 4.382 4.470 -0.000 0.000 0.233 167 S C 1.769 176.378 174.600 0.015 0.000 1.016 167 S CA 0.651 58.864 58.200 0.023 0.000 0.974 167 S CB -0.282 62.925 63.200 0.013 0.000 0.786 167 S HN 0.180 nan 8.310 nan 0.000 0.492 168 L N 1.364 122.599 121.223 0.019 0.000 2.645 168 L HA 0.338 4.678 4.340 -0.000 0.000 0.234 168 L C 1.788 178.639 176.870 -0.031 0.000 1.165 168 L CA 0.253 55.089 54.840 -0.005 0.000 0.944 168 L CB -0.752 41.304 42.059 -0.005 0.000 1.149 168 L HN 0.587 nan 8.230 nan 0.000 0.446 169 G N 0.083 108.869 108.800 -0.023 0.000 2.184 169 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 169 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 169 G C 0.370 175.226 174.900 -0.073 0.000 0.975 169 G CA -0.023 45.059 45.100 -0.030 0.000 0.642 169 G HN 0.362 nan 8.290 nan 0.000 0.536 170 M N 2.156 121.655 119.600 -0.169 0.000 2.775 170 M HA 0.222 4.702 4.480 -0.000 0.000 0.313 170 M C 0.687 176.899 176.300 -0.146 0.000 1.429 170 M CA -0.062 54.972 55.300 -0.444 0.000 1.494 170 M CB -0.380 31.647 32.600 -0.955 0.000 1.274 170 M HN 0.512 nan 8.290 nan 0.000 0.491 171 N N 2.548 121.291 118.700 0.072 0.000 2.530 171 N HA 0.542 5.282 4.740 -0.000 0.000 0.277 171 N C -0.939 174.740 175.510 0.281 0.000 1.168 171 N CA -0.493 52.649 53.050 0.153 0.000 0.979 171 N CB 1.093 39.641 38.487 0.101 0.000 1.141 171 N HN 0.493 nan 8.380 nan 0.000 0.459 172 M N 1.188 120.894 119.600 0.177 0.000 2.404 172 M HA 0.399 4.879 4.480 -0.000 0.000 0.338 172 M C 0.687 177.013 176.300 0.043 0.000 1.150 172 M CA -0.803 54.556 55.300 0.097 0.000 1.016 172 M CB 2.117 34.695 32.600 -0.037 0.000 1.672 172 M HN 0.852 nan 8.290 nan 0.000 0.448 173 G N 1.059 109.867 108.800 0.013 0.000 2.543 173 G HA2 0.322 4.282 3.960 -0.000 0.000 0.267 173 G HA3 0.322 4.282 3.960 -0.000 0.000 0.267 173 G C -0.290 174.611 174.900 0.001 0.000 1.406 173 G CA -0.685 44.423 45.100 0.012 0.000 1.048 173 G HN 0.658 nan 8.290 nan 0.000 0.548 174 N N 0.575 119.280 118.700 0.008 0.000 2.492 174 N HA 0.129 4.869 4.740 -0.000 0.000 0.260 174 N C 0.458 175.986 175.510 0.029 0.000 1.215 174 N CA -0.048 53.005 53.050 0.005 0.000 0.923 174 N CB 0.566 39.062 38.487 0.016 0.000 1.092 174 N HN 0.141 nan 8.380 nan 0.000 0.448 175 M N 2.083 121.675 119.600 -0.014 0.000 2.228 175 M HA -0.020 4.460 4.480 -0.000 0.000 0.351 175 M C 0.853 177.289 176.300 0.226 0.000 1.233 175 M CA 0.165 55.483 55.300 0.030 0.000 1.129 175 M CB -0.065 32.370 32.600 -0.275 0.000 1.604 175 M HN 0.659 nan 8.290 nan 0.000 0.457 176 Y N 1.225 121.657 120.300 0.220 0.000 2.558 176 Y HA 0.312 4.862 4.550 -0.000 0.000 0.273 176 Y C 0.208 176.314 175.900 0.344 0.000 1.100 176 Y CA 0.401 58.635 58.100 0.223 0.000 1.276 176 Y CB 0.925 39.416 38.460 0.052 0.000 1.196 176 Y HN 0.745 nan 8.280 nan 0.000 0.527 177 E N 0.202 120.675 120.200 0.456 0.000 2.400 177 E HA 0.466 4.816 4.350 -0.000 0.000 0.285 177 E C -2.320 174.542 176.600 0.436 0.000 1.005 177 E CA -0.701 55.877 56.400 0.297 0.000 0.816 177 E CB 2.056 31.872 29.700 0.194 0.000 1.220 177 E HN -0.077 nan 8.360 nan 0.000 0.426 178 V N 2.287 122.451 119.914 0.417 0.000 2.686 178 V HA 0.973 5.093 4.120 -0.000 0.000 0.306 178 V C -1.732 174.510 176.094 0.246 0.000 1.065 178 V CA 0.294 62.840 62.300 0.410 0.000 0.894 178 V CB 1.433 33.577 31.823 0.534 0.000 1.004 178 V HN 0.861 nan 8.190 nan 0.000 0.424 179 A N 5.592 128.538 122.820 0.211 0.000 2.577 179 A HA 0.701 5.021 4.320 -0.000 0.000 0.297 179 A C -1.535 176.157 177.584 0.179 0.000 1.060 179 A CA -0.617 51.538 52.037 0.198 0.000 0.697 179 A CB 1.542 20.653 19.000 0.184 0.000 1.281 179 A HN 1.343 nan 8.150 nan 0.000 0.402 180 L N 1.651 122.983 121.223 0.182 0.000 2.455 180 L HA 0.592 4.932 4.340 -0.000 0.000 0.272 180 L C -0.012 176.993 176.870 0.226 0.000 1.174 180 L CA 1.372 56.295 54.840 0.137 0.000 0.869 180 L CB 0.668 42.782 42.059 0.092 0.000 1.130 180 L HN 0.741 nan 8.230 nan 0.000 0.474 181 T N 3.852 118.508 114.554 0.169 0.000 2.912 181 T HA 0.537 4.887 4.350 -0.000 0.000 0.299 181 T C -1.076 173.740 174.700 0.193 0.000 1.052 181 T CA -0.480 61.728 62.100 0.180 0.000 0.996 181 T CB 1.815 70.710 68.868 0.046 0.000 1.070 181 T HN 0.247 nan 8.240 nan 0.000 0.465 182 V N 2.648 122.724 119.914 0.269 0.000 2.357 182 V HA 0.459 4.579 4.120 -0.000 0.000 0.284 182 V C 0.011 176.163 176.094 0.097 0.000 1.018 182 V CA -0.667 61.776 62.300 0.239 0.000 0.841 182 V CB 1.381 33.413 31.823 0.348 0.000 0.991 182 V HN 0.865 nan 8.190 nan 0.000 0.437 183 E N 3.198 123.415 120.200 0.028 0.000 2.179 183 E HA 0.690 5.040 4.350 -0.000 0.000 0.275 183 E C -0.055 176.366 176.600 -0.299 0.000 0.945 183 E CA -0.467 55.848 56.400 -0.142 0.000 0.792 183 E CB 1.855 31.570 29.700 0.024 0.000 1.125 183 E HN 0.790 nan 8.360 nan 0.000 0.397 184 G N 2.543 111.038 108.800 -0.508 0.000 2.448 184 G HA2 0.416 4.376 3.960 -0.000 0.000 0.324 184 G HA3 0.416 4.376 3.960 -0.000 0.000 0.324 184 G C -1.986 172.892 174.900 -0.036 0.000 1.203 184 G CA -0.431 44.478 45.100 -0.318 0.000 0.954 184 G HN 0.466 nan 8.290 nan 0.000 0.480 185 Y N 0.610 120.889 120.300 -0.035 0.000 2.331 185 Y HA 0.344 4.894 4.550 -0.000 0.000 0.326 185 Y C 0.540 176.478 175.900 0.062 0.000 1.020 185 Y CA -0.549 57.549 58.100 -0.004 0.000 1.136 185 Y CB 1.356 39.794 38.460 -0.036 0.000 1.157 185 Y HN 0.797 nan 8.280 nan 0.000 0.444 186 Q N 2.948 122.514 119.800 -0.390 0.000 2.451 186 Q HA -0.206 4.134 4.340 -0.000 0.000 0.305 186 Q C -0.589 175.374 176.000 -0.060 0.000 1.345 186 Q CA 1.336 56.943 55.803 -0.326 0.000 0.854 186 Q CB -1.347 27.039 28.738 -0.587 0.000 1.162 186 Q HN 0.722 nan 8.270 nan 0.000 0.440 187 S N -2.788 112.967 115.700 0.091 0.000 2.672 187 S HA 0.813 5.283 4.470 -0.000 0.000 0.271 187 S C -0.613 174.111 174.600 0.207 0.000 1.171 187 S CA -0.572 57.734 58.200 0.176 0.000 0.817 187 S CB 2.660 66.041 63.200 0.301 0.000 1.150 187 S HN 0.075 nan 8.310 nan 0.000 0.478 188 S N -1.179 114.486 115.700 -0.057 0.000 2.671 188 S HA 1.045 5.515 4.470 -0.000 0.000 0.299 188 S C -0.008 173.903 174.600 -1.149 0.000 1.116 188 S CA -0.156 57.741 58.200 -0.505 0.000 0.912 188 S CB 1.400 64.419 63.200 -0.301 0.000 1.130 188 S HN 1.709 nan 8.310 nan 0.000 0.501 189 G N 0.463 108.274 108.800 -1.649 0.000 2.313 189 G HA2 0.505 4.465 3.960 -0.000 0.000 0.296 189 G HA3 0.505 4.465 3.960 -0.000 0.000 0.296 189 G C -1.381 172.761 174.900 -1.263 0.000 1.356 189 G CA -0.013 44.050 45.100 -1.729 0.000 0.833 189 G HN 1.250 nan 8.290 nan 0.000 0.552 190 S N -1.490 113.794 115.700 -0.692 0.000 2.596 190 S HA 1.034 5.504 4.470 -0.000 0.000 0.270 190 S C -0.571 174.079 174.600 0.084 0.000 1.155 190 S CA 0.277 58.378 58.200 -0.165 0.000 0.827 190 S CB 1.753 64.880 63.200 -0.120 0.000 1.130 190 S HN 2.672 nan 8.310 nan 0.000 0.467 191 A N 1.065 123.985 122.820 0.167 0.000 2.594 191 A HA 0.758 5.078 4.320 -0.000 0.000 0.296 191 A C -1.680 175.942 177.584 0.063 0.000 1.061 191 A CA -0.682 51.473 52.037 0.196 0.000 0.689 191 A CB 1.413 20.633 19.000 0.366 0.000 1.280 191 A HN 0.917 nan 8.150 nan 0.000 0.406 192 N N 1.028 119.754 118.700 0.044 0.000 2.524 192 N HA 0.474 5.214 4.740 -0.000 0.000 0.261 192 N C -1.472 173.976 175.510 -0.103 0.000 0.998 192 N CA -0.223 52.816 53.050 -0.017 0.000 0.915 192 N CB 1.629 40.157 38.487 0.069 0.000 1.187 192 N HN 0.377 nan 8.380 nan 0.000 0.507 193 V N 6.258 125.940 119.914 -0.386 0.000 2.338 193 V HA 0.090 4.210 4.120 -0.000 0.000 0.255 193 V C 0.446 176.328 176.094 -0.353 0.000 1.082 193 V CA -0.293 61.695 62.300 -0.519 0.000 0.951 193 V CB -0.902 30.356 31.823 -0.940 0.000 1.102 193 V HN 0.710 nan 8.190 nan 0.000 0.489 194 Y N 2.353 122.578 120.300 -0.125 0.000 2.523 194 Y HA 0.468 5.018 4.550 -0.000 0.000 0.279 194 Y C 0.945 176.809 175.900 -0.061 0.000 1.139 194 Y CA 0.049 58.100 58.100 -0.081 0.000 1.296 194 Y CB 0.342 38.770 38.460 -0.054 0.000 1.045 194 Y HN 0.493 nan 8.280 nan 0.000 0.538 195 S N 1.084 116.609 115.700 -0.292 0.000 2.543 195 S HA 0.562 5.032 4.470 -0.000 0.000 0.271 195 S C -1.958 172.565 174.600 -0.129 0.000 1.148 195 S CA -0.747 57.377 58.200 -0.127 0.000 0.914 195 S CB 1.452 64.623 63.200 -0.049 0.000 1.096 195 S HN 0.430 nan 8.310 nan 0.000 0.471 196 N N 2.148 120.813 118.700 -0.060 0.000 3.193 196 N HA 0.279 5.019 4.740 -0.000 0.000 0.234 196 N C -2.018 173.489 175.510 -0.005 0.000 1.267 196 N CA -0.113 52.932 53.050 -0.009 0.000 0.875 196 N CB 1.437 39.892 38.487 -0.054 0.000 1.592 196 N HN 0.466 nan 8.380 nan 0.000 0.648 197 T N 3.026 117.652 114.554 0.119 0.000 2.847 197 T HA 0.437 4.787 4.350 -0.000 0.000 0.291 197 T C -0.935 173.911 174.700 0.243 0.000 0.998 197 T CA -0.411 61.816 62.100 0.212 0.000 0.967 197 T CB 0.972 69.929 68.868 0.148 0.000 0.954 197 T HN 0.415 nan 8.240 nan 0.000 0.441 198 L N 3.867 125.292 121.223 0.337 0.000 2.272 198 L HA 0.686 5.026 4.340 -0.000 0.000 0.289 198 L C -0.412 176.544 176.870 0.144 0.000 1.032 198 L CA 0.213 55.188 54.840 0.225 0.000 0.810 198 L CB 1.187 43.385 42.059 0.231 0.000 1.205 198 L HN 0.553 nan 8.230 nan 0.000 0.422 199 T N 6.777 121.397 114.554 0.109 0.000 2.786 199 T HA 0.594 4.944 4.350 -0.000 0.000 0.283 199 T C -0.181 174.562 174.700 0.070 0.000 0.992 199 T CA -0.099 62.049 62.100 0.079 0.000 0.954 199 T CB 0.671 69.580 68.868 0.068 0.000 0.934 199 T HN 0.448 nan 8.240 nan 0.000 0.440 200 I N 2.223 122.833 120.570 0.066 0.000 2.378 200 I HA 0.531 4.701 4.170 -0.000 0.000 0.291 200 I C 1.136 177.283 176.117 0.050 0.000 0.992 200 I CA -0.223 61.120 61.300 0.070 0.000 1.154 200 I CB 1.589 39.650 38.000 0.102 0.000 1.315 200 I HN 0.919 nan 8.210 nan 0.000 0.448 201 G N 3.931 112.757 108.800 0.043 0.000 2.175 201 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.244 201 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.244 201 G C 0.574 175.493 174.900 0.033 0.000 0.982 201 G CA -0.201 44.920 45.100 0.036 0.000 0.641 201 G HN 0.981 nan 8.290 nan 0.000 0.527 202 G N -0.483 108.335 108.800 0.031 0.000 2.690 202 G HA2 0.420 4.380 3.960 -0.000 0.000 0.239 202 G HA3 0.420 4.380 3.960 -0.000 0.000 0.239 202 G C 0.267 175.179 174.900 0.021 0.000 1.233 202 G CA 0.632 45.748 45.100 0.026 0.000 0.847 202 G HN 0.732 nan 8.290 nan 0.000 0.588 203 Q N -0.814 118.997 119.800 0.018 0.000 2.349 203 Q HA 0.320 4.660 4.340 -0.000 0.000 0.287 203 Q C 0.164 176.169 176.000 0.007 0.000 1.044 203 Q CA 0.391 56.202 55.803 0.013 0.000 0.918 203 Q CB 0.438 29.182 28.738 0.011 0.000 1.242 203 Q HN 0.621 nan 8.270 nan 0.000 0.405 204 S N 2.501 118.204 115.700 0.004 0.000 2.789 204 S HA 0.568 5.037 4.470 -0.000 0.000 0.286 204 S C -0.180 174.417 174.600 -0.005 0.000 1.153 204 S CA -0.130 58.067 58.200 -0.004 0.000 1.084 204 S CB 1.064 64.260 63.200 -0.007 0.000 1.036 204 S HN 1.250 nan 8.310 nan 0.000 0.484 205 G N 2.428 111.223 108.800 -0.007 0.000 2.392 205 G HA2 0.236 4.196 3.960 -0.000 0.000 0.290 205 G HA3 0.236 4.196 3.960 -0.000 0.000 0.290 205 G C 1.047 175.943 174.900 -0.007 0.000 1.032 205 G CA 0.109 45.204 45.100 -0.009 0.000 1.269 205 G HN 2.434 nan 8.290 nan 0.000 0.511 206 G N -0.116 108.681 108.800 -0.005 0.000 2.396 206 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.288 206 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.288 206 G C 0.403 175.300 174.900 -0.005 0.000 0.926 206 G CA 1.009 46.106 45.100 -0.005 0.000 1.211 206 G HN 1.326 nan 8.290 nan 0.000 0.496 207 E N 0.137 120.336 120.200 -0.001 0.000 2.383 207 E HA 0.367 4.717 4.350 -0.000 0.000 0.264 207 E C 0.762 177.362 176.600 -0.000 0.000 1.050 207 E CA -0.060 56.342 56.400 0.002 0.000 0.896 207 E CB 0.519 30.226 29.700 0.011 0.000 0.982 207 E HN 0.756 nan 8.360 nan 0.000 0.424 208 Q N 0.837 120.635 119.800 -0.002 0.000 2.266 208 Q HA 0.613 4.953 4.340 -0.000 0.000 0.261 208 Q C -0.721 175.275 176.000 -0.008 0.000 0.985 208 Q CA -1.256 54.541 55.803 -0.009 0.000 0.873 208 Q CB 1.477 30.206 28.738 -0.016 0.000 1.306 208 Q HN 0.562 nan 8.270 nan 0.000 0.447 209 A N 2.002 124.812 122.820 -0.017 0.000 2.546 209 A HA 0.226 4.546 4.320 -0.000 0.000 0.243 209 A C -0.140 177.424 177.584 -0.033 0.000 1.063 209 A CA 0.114 52.136 52.037 -0.025 0.000 0.757 209 A CB -0.011 18.970 19.000 -0.032 0.000 0.991 209 A HN 0.651 nan 8.150 nan 0.000 0.503 210 T N 2.925 117.461 114.554 -0.031 0.000 2.767 210 T HA 0.458 4.808 4.350 -0.000 0.000 0.288 210 T C 0.226 174.880 174.700 -0.077 0.000 0.963 210 T CA -0.248 61.831 62.100 -0.034 0.000 1.019 210 T CB 0.561 69.452 68.868 0.038 0.000 0.923 210 T HN 0.676 nan 8.240 nan 0.000 0.468 211 R N 2.826 123.258 120.500 -0.113 0.000 2.338 211 R HA 0.616 4.956 4.340 -0.000 0.000 0.317 211 R C -1.536 174.662 176.300 -0.171 0.000 0.968 211 R CA -0.498 55.505 56.100 -0.162 0.000 0.849 211 R CB 0.742 30.870 30.300 -0.286 0.000 1.128 211 R HN 0.424 nan 8.270 nan 0.000 0.448 212 V N 4.491 124.296 119.914 -0.181 0.000 2.409 212 V HA 0.245 4.365 4.120 -0.000 0.000 0.291 212 V C -0.331 175.658 176.094 -0.175 0.000 1.020 212 V CA -0.951 61.176 62.300 -0.288 0.000 0.848 212 V CB 1.608 33.024 31.823 -0.679 0.000 0.990 212 V HN 0.758 nan 8.190 nan 0.000 0.430 213 E N 2.751 122.869 120.200 -0.137 0.000 2.344 213 E HA 0.273 4.623 4.350 -0.000 0.000 0.270 213 E C 1.117 177.673 176.600 -0.073 0.000 1.021 213 E CA 0.224 56.589 56.400 -0.058 0.000 0.887 213 E CB 1.784 31.454 29.700 -0.051 0.000 0.997 213 E HN 0.753 nan 8.360 nan 0.000 0.429 214 A N 4.230 127.025 122.820 -0.041 0.000 1.972 214 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 214 A C 1.675 179.256 177.584 -0.005 0.000 1.169 214 A CA 1.482 53.502 52.037 -0.028 0.000 0.635 214 A CB -0.301 18.680 19.000 -0.032 0.000 0.810 214 A HN 0.631 nan 8.150 nan 0.000 0.446 215 E N 0.791 120.989 120.200 -0.003 0.000 2.478 215 E HA -0.107 4.243 4.350 -0.000 0.000 0.198 215 E C 1.444 178.046 176.600 0.002 0.000 1.046 215 E CA 1.358 57.765 56.400 0.011 0.000 0.870 215 E CB -0.572 29.138 29.700 0.017 0.000 0.818 215 E HN 0.650 nan 8.360 nan 0.000 0.527 216 S N -0.425 115.262 115.700 -0.022 0.000 2.540 216 S HA 0.192 4.662 4.470 -0.000 0.000 0.218 216 S C 1.043 175.635 174.600 -0.013 0.000 0.977 216 S CA -0.556 57.628 58.200 -0.026 0.000 0.918 216 S CB -0.277 62.888 63.200 -0.059 0.000 0.806 216 S HN 0.067 nan 8.310 nan 0.000 0.496 217 M N 2.204 121.806 119.600 0.003 0.000 2.202 217 M HA 0.240 4.720 4.480 -0.000 0.000 0.316 217 M C -0.071 176.284 176.300 0.092 0.000 1.138 217 M CA -0.050 55.291 55.300 0.069 0.000 1.151 217 M CB 0.302 32.977 32.600 0.126 0.000 1.422 217 M HN -0.016 nan 8.290 nan 0.000 0.471 218 T N 2.160 116.791 114.554 0.128 0.000 2.834 218 T HA 0.177 4.527 4.350 -0.000 0.000 0.298 218 T C -0.052 174.702 174.700 0.091 0.000 0.966 218 T CA -0.344 61.814 62.100 0.097 0.000 1.141 218 T CB -0.038 68.889 68.868 0.098 0.000 0.905 218 T HN 0.398 nan 8.240 nan 0.000 0.535 219 K N 1.990 122.434 120.400 0.072 0.000 2.249 219 K HA 0.580 4.900 4.320 -0.000 0.000 0.280 219 K C 0.594 177.229 176.600 0.058 0.000 1.033 219 K CA -0.566 55.763 56.287 0.070 0.000 0.946 219 K CB 1.136 33.676 32.500 0.068 0.000 1.005 219 K HN 0.747 nan 8.250 nan 0.000 0.469 220 G N 0.197 109.032 108.800 0.059 0.000 2.725 220 G HA2 0.677 4.637 3.960 -0.000 0.000 0.288 220 G HA3 0.677 4.637 3.960 -0.000 0.000 0.288 220 G C -0.426 174.495 174.900 0.036 0.000 1.399 220 G CA -0.373 44.751 45.100 0.040 0.000 0.859 220 G HN 0.786 nan 8.290 nan 0.000 0.479 221 G N -0.161 108.643 108.800 0.008 0.000 2.828 221 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.463 221 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.463 221 G C -0.883 173.965 174.900 -0.087 0.000 1.394 221 G CA 0.177 45.263 45.100 -0.022 0.000 0.862 221 G HN 0.784 nan 8.290 nan 0.000 0.540 222 P HA -0.000 nan 4.420 nan 0.000 0.219 222 P C 0.706 177.639 177.300 -0.612 0.000 1.150 222 P CA 2.039 64.825 63.100 -0.523 0.000 0.814 222 P CB -0.018 31.195 31.700 -0.811 0.000 0.787 223 Y N -2.083 118.265 120.300 0.081 0.000 2.610 223 Y HA 0.213 4.763 4.550 -0.000 0.000 0.254 223 Y C 0.938 176.971 175.900 0.221 0.000 1.110 223 Y CA -0.455 57.700 58.100 0.092 0.000 1.238 223 Y CB -0.844 37.628 38.460 0.020 0.000 1.322 223 Y HN -0.290 nan 8.280 nan 0.000 0.547 224 T N 1.857 116.597 114.554 0.311 0.000 2.903 224 T HA 0.193 4.543 4.350 -0.000 0.000 0.299 224 T C 0.303 175.155 174.700 0.254 0.000 1.041 224 T CA 1.020 63.285 62.100 0.274 0.000 1.138 224 T CB 0.313 69.273 68.868 0.154 0.000 1.040 224 T HN 0.348 nan 8.240 nan 0.000 0.524 225 S N 2.848 118.705 115.700 0.261 0.000 2.565 225 S HA 0.420 4.890 4.470 -0.000 0.000 0.269 225 S C -1.160 173.520 174.600 0.132 0.000 1.153 225 S CA -1.150 57.170 58.200 0.200 0.000 0.835 225 S CB 1.072 64.428 63.200 0.260 0.000 1.122 225 S HN 0.539 nan 8.310 nan 0.000 0.462 226 N N 1.371 120.122 118.700 0.085 0.000 2.444 226 N HA 0.581 5.321 4.740 -0.000 0.000 0.255 226 N C -0.055 175.466 175.510 0.017 0.000 1.255 226 N CA 0.125 53.203 53.050 0.046 0.000 0.933 226 N CB 0.350 38.858 38.487 0.034 0.000 1.143 226 N HN 0.796 nan 8.380 nan 0.000 0.453 227 I N -3.756 116.798 120.570 -0.026 0.000 3.095 227 I HA 0.533 4.703 4.170 -0.000 0.000 0.310 227 I C 0.493 176.564 176.117 -0.077 0.000 1.196 227 I CA -0.844 60.395 61.300 -0.102 0.000 0.985 227 I CB 2.353 40.179 38.000 -0.290 0.000 1.250 227 I HN 0.449 nan 8.210 nan 0.000 0.446 228 T N -1.951 112.539 114.554 -0.106 0.000 3.043 228 T HA 0.272 4.622 4.350 -0.000 0.000 0.272 228 T C 0.432 175.063 174.700 -0.115 0.000 0.990 228 T CA -0.049 62.011 62.100 -0.067 0.000 0.897 228 T CB 0.020 68.864 68.868 -0.039 0.000 1.111 228 T HN 0.620 nan 8.240 nan 0.000 0.529 229 S N 2.142 117.704 115.700 -0.230 0.000 2.538 229 S HA 0.571 5.041 4.470 -0.000 0.000 0.288 229 S C -2.362 171.910 174.600 -0.546 0.000 1.108 229 S CA -1.423 56.603 58.200 -0.289 0.000 0.971 229 S CB 2.123 65.213 63.200 -0.184 0.000 1.041 229 S HN 0.023 nan 8.310 nan 0.000 0.483 230 P HA 0.222 nan 4.420 nan 0.000 0.245 230 P C -0.498 176.549 177.300 -0.422 0.000 1.212 230 P CA 0.281 63.088 63.100 -0.488 0.000 0.774 230 P CB -0.432 31.000 31.700 -0.447 0.000 0.999 231 F N -2.911 116.993 119.950 -0.077 0.000 2.831 231 F HA 0.455 4.982 4.527 -0.000 0.000 0.318 231 F C -0.476 175.283 175.800 -0.068 0.000 1.174 231 F CA -2.110 55.861 58.000 -0.047 0.000 0.918 231 F CB -0.341 38.641 39.000 -0.030 0.000 1.364 231 F HN -0.427 nan 8.300 nan 0.000 0.475 232 N N 0.678 119.543 118.700 0.275 0.000 2.475 232 N HA 0.566 5.306 4.740 -0.000 0.000 0.267 232 N C 0.171 175.801 175.510 0.200 0.000 1.169 232 N CA 0.846 53.993 53.050 0.161 0.000 0.947 232 N CB 1.131 39.670 38.487 0.086 0.000 1.061 232 N HN 1.103 nan 8.380 nan 0.000 0.466 233 G N -0.266 108.624 108.800 0.151 0.000 2.441 233 G HA2 0.371 4.331 3.960 -0.000 0.000 0.225 233 G HA3 0.371 4.331 3.960 -0.000 0.000 0.225 233 G C -1.320 173.628 174.900 0.080 0.000 1.200 233 G CA -0.089 45.088 45.100 0.127 0.000 0.947 233 G HN 0.513 nan 8.290 nan 0.000 0.484 234 V N -2.669 117.294 119.914 0.081 0.000 3.102 234 V HA 0.994 5.114 4.120 -0.000 0.000 0.312 234 V C -0.115 176.001 176.094 0.036 0.000 1.135 234 V CA -0.351 61.978 62.300 0.048 0.000 1.022 234 V CB 1.396 33.252 31.823 0.055 0.000 1.056 234 V HN 2.358 nan 8.190 nan 0.000 0.436 235 A N 3.056 125.862 122.820 -0.023 0.000 2.342 235 A HA 0.903 5.223 4.320 -0.000 0.000 0.323 235 A C -0.814 176.626 177.584 -0.239 0.000 1.125 235 A CA -0.773 51.179 52.037 -0.141 0.000 0.785 235 A CB 1.135 19.896 19.000 -0.397 0.000 1.221 235 A HN 1.035 nan 8.150 nan 0.000 0.463 236 L N 2.103 123.209 121.223 -0.196 0.000 2.313 236 L HA 0.453 4.793 4.340 -0.000 0.000 0.283 236 L C -0.378 176.397 176.870 -0.159 0.000 1.013 236 L CA -0.321 54.471 54.840 -0.079 0.000 0.816 236 L CB 1.186 43.279 42.059 0.056 0.000 1.236 236 L HN 0.934 nan 8.230 nan 0.000 0.419 237 Y N 1.444 121.808 120.300 0.105 0.000 2.581 237 Y HA 0.494 5.044 4.550 -0.000 0.000 0.271 237 Y C 0.984 176.862 175.900 -0.038 0.000 1.100 237 Y CA -0.047 58.066 58.100 0.021 0.000 1.281 237 Y CB 0.754 39.221 38.460 0.012 0.000 1.237 237 Y HN 0.624 nan 8.280 nan 0.000 0.514 238 A N -0.349 122.607 122.820 0.227 0.000 2.527 238 A HA 0.522 4.842 4.320 -0.000 0.000 0.293 238 A C -1.080 176.550 177.584 0.076 0.000 1.117 238 A CA -0.918 51.198 52.037 0.132 0.000 0.723 238 A CB 0.609 19.788 19.000 0.297 0.000 1.313 238 A HN 0.041 nan 8.150 nan 0.000 0.411 239 N N 0.254 118.970 118.700 0.027 0.000 2.454 239 N HA 0.368 5.108 4.740 -0.000 0.000 0.260 239 N C 1.127 176.660 175.510 0.038 0.000 1.218 239 N CA 1.840 54.904 53.050 0.023 0.000 0.904 239 N CB 1.010 39.501 38.487 0.007 0.000 1.065 239 N HN 1.534 nan 8.380 nan 0.000 0.462 240 G N 1.720 110.545 108.800 0.041 0.000 2.232 240 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.226 240 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.226 240 G C -0.253 174.675 174.900 0.046 0.000 0.996 240 G CA -0.291 44.829 45.100 0.033 0.000 0.626 240 G HN 0.567 nan 8.290 nan 0.000 0.509 241 D N 2.220 122.663 120.400 0.073 0.000 2.458 241 D HA 0.449 5.088 4.640 -0.000 0.000 0.243 241 D C 0.656 177.010 176.300 0.090 0.000 1.146 241 D CA 0.836 54.894 54.000 0.097 0.000 0.877 241 D CB 0.431 41.323 40.800 0.153 0.000 1.176 241 D HN 0.776 nan 8.370 nan 0.000 0.461 242 N N -0.397 118.354 118.700 0.086 0.000 2.961 242 N HA 0.427 5.167 4.740 -0.000 0.000 0.245 242 N C -1.521 174.045 175.510 0.093 0.000 1.404 242 N CA -0.787 52.316 53.050 0.088 0.000 0.880 242 N CB 1.386 39.918 38.487 0.075 0.000 1.461 242 N HN 0.116 nan 8.380 nan 0.000 0.510 243 V N -1.799 118.180 119.914 0.109 0.000 2.823 243 V HA 0.921 5.041 4.120 -0.000 0.000 0.312 243 V C -0.129 176.069 176.094 0.173 0.000 1.072 243 V CA -0.657 61.722 62.300 0.131 0.000 0.937 243 V CB 0.914 32.815 31.823 0.130 0.000 1.013 243 V HN 1.032 nan 8.190 nan 0.000 0.430 244 S N 2.954 118.777 115.700 0.204 0.000 2.556 244 S HA 0.967 5.437 4.470 -0.000 0.000 0.271 244 S C -1.127 173.661 174.600 0.314 0.000 1.135 244 S CA -0.664 57.650 58.200 0.190 0.000 0.858 244 S CB 2.162 65.412 63.200 0.083 0.000 1.114 244 S HN 2.201 nan 8.310 nan 0.000 0.468 245 F N -0.542 119.457 119.950 0.082 0.000 2.672 245 F HA 0.658 5.185 4.527 -0.000 0.000 0.311 245 F C -0.992 174.871 175.800 0.104 0.000 1.113 245 F CA -1.140 56.907 58.000 0.078 0.000 0.996 245 F CB 0.504 39.546 39.000 0.071 0.000 1.286 245 F HN 0.714 nan 8.300 nan 0.000 0.441 246 N N 1.922 120.665 118.700 0.072 0.000 2.492 246 N HA 0.134 4.874 4.740 -0.000 0.000 0.262 246 N C -1.196 174.381 175.510 0.112 0.000 1.202 246 N CA 0.176 53.244 53.050 0.029 0.000 0.926 246 N CB 0.439 38.961 38.487 0.058 0.000 1.078 246 N HN 0.836 nan 8.380 nan 0.000 0.454 247 H N 1.564 120.563 119.070 -0.118 0.000 2.690 247 H HA 0.295 4.851 4.556 -0.000 0.000 0.368 247 H C -1.167 173.984 175.328 -0.295 0.000 1.150 247 H CA -0.821 55.108 56.048 -0.198 0.000 1.174 247 H CB 1.490 30.948 29.762 -0.506 0.000 1.684 247 H HN 0.539 nan 8.280 nan 0.000 0.538 248 S N 5.204 120.399 115.700 -0.842 0.000 2.473 248 S HA 0.245 4.715 4.470 -0.000 0.000 0.312 248 S C -0.855 173.367 174.600 -0.629 0.000 1.087 248 S CA -0.630 57.258 58.200 -0.519 0.000 1.077 248 S CB -1.060 61.940 63.200 -0.332 0.000 1.065 248 S HN 0.350 nan 8.310 nan 0.000 0.510 249 F N 3.415 123.241 119.950 -0.207 0.000 2.444 249 F HA 0.231 4.758 4.527 -0.000 0.000 0.360 249 F C 1.968 177.710 175.800 -0.095 0.000 1.106 249 F CA -0.375 57.542 58.000 -0.138 0.000 1.170 249 F CB 1.168 39.995 39.000 -0.289 0.000 1.113 249 F HN 0.642 nan 8.300 nan 0.000 0.521 250 T N -0.957 113.641 114.554 0.074 0.000 3.060 250 T HA 0.159 4.509 4.350 -0.000 0.000 0.249 250 T C 0.312 175.057 174.700 0.076 0.000 1.079 250 T CA -0.168 61.959 62.100 0.045 0.000 1.013 250 T CB -0.231 68.636 68.868 -0.001 0.000 0.975 250 T HN 0.565 nan 8.240 nan 0.000 0.518 251 K N -0.652 119.834 120.400 0.143 0.000 2.409 251 K HA 0.856 5.176 4.320 -0.000 0.000 0.252 251 K C 0.646 177.393 176.600 0.246 0.000 1.036 251 K CA -0.757 55.616 56.287 0.143 0.000 0.871 251 K CB 1.349 33.918 32.500 0.114 0.000 1.374 251 K HN -0.178 nan 8.250 nan 0.000 0.459 252 A N 0.455 123.392 122.820 0.196 0.000 2.147 252 A HA 0.159 4.479 4.320 -0.000 0.000 0.211 252 A C -0.357 177.306 177.584 0.131 0.000 1.160 252 A CA 0.279 52.448 52.037 0.220 0.000 0.781 252 A CB -0.662 18.387 19.000 0.081 0.000 0.842 252 A HN 0.743 nan 8.150 nan 0.000 0.475 253 N N -0.931 117.837 118.700 0.113 0.000 2.238 253 N HA 0.630 5.370 4.740 -0.000 0.000 0.302 253 N C -1.222 174.334 175.510 0.077 0.000 1.072 253 N CA -0.266 52.723 53.050 -0.102 0.000 0.792 253 N CB 2.087 40.550 38.487 -0.039 0.000 1.425 253 N HN 0.026 nan 8.380 nan 0.000 0.478 254 S N -0.326 115.388 115.700 0.024 0.000 2.588 254 S HA 0.643 5.112 4.470 -0.000 0.000 0.275 254 S C -1.017 173.583 174.600 -0.001 0.000 1.130 254 S CA -0.973 57.260 58.200 0.054 0.000 0.855 254 S CB 1.459 64.697 63.200 0.063 0.000 1.116 254 S HN 0.590 nan 8.310 nan 0.000 0.472 255 S N 0.801 116.462 115.700 -0.065 0.000 2.525 255 S HA 0.798 5.268 4.470 -0.000 0.000 0.290 255 S C -1.162 173.376 174.600 -0.104 0.000 1.152 255 S CA -0.554 57.665 58.200 0.032 0.000 1.072 255 S CB 0.086 63.316 63.200 0.050 0.000 1.027 255 S HN 0.421 nan 8.310 nan 0.000 0.500 256 F N 1.211 121.296 119.950 0.224 0.000 2.449 256 F HA 0.487 5.014 4.527 -0.000 0.000 0.342 256 F C 0.335 176.370 175.800 0.391 0.000 1.127 256 F CA -0.582 57.611 58.000 0.321 0.000 0.975 256 F CB 2.161 41.418 39.000 0.429 0.000 1.146 256 F HN 0.565 nan 8.300 nan 0.000 0.444 257 S N 4.435 120.384 115.700 0.415 0.000 2.601 257 S HA 0.465 4.935 4.470 -0.000 0.000 0.312 257 S C -1.001 173.718 174.600 0.198 0.000 1.107 257 S CA -0.443 57.941 58.200 0.306 0.000 1.129 257 S CB 0.824 64.150 63.200 0.210 0.000 0.982 257 S HN 0.479 nan 8.310 nan 0.000 0.469 258 L N 4.356 125.626 121.223 0.079 0.000 2.272 258 L HA 0.528 4.868 4.340 -0.000 0.000 0.289 258 L C 0.081 176.915 176.870 -0.060 0.000 1.032 258 L CA -0.407 54.324 54.840 -0.183 0.000 0.810 258 L CB 0.799 42.406 42.059 -0.752 0.000 1.205 258 L HN 0.564 nan 8.230 nan 0.000 0.422 259 R N 4.008 124.243 120.500 -0.441 0.000 2.202 259 R HA 0.696 5.036 4.340 -0.000 0.000 0.334 259 R C -0.310 175.624 176.300 -0.611 0.000 1.036 259 R CA 0.213 55.999 56.100 -0.524 0.000 0.878 259 R CB 0.546 30.212 30.300 -1.057 0.000 1.067 259 R HN 0.911 nan 8.270 nan 0.000 0.457 260 G N 1.484 109.977 108.800 -0.511 0.000 2.706 260 G HA2 0.737 4.697 3.960 -0.000 0.000 0.307 260 G HA3 0.737 4.697 3.960 -0.000 0.000 0.307 260 G C -1.840 172.673 174.900 -0.645 0.000 1.307 260 G CA -0.169 44.406 45.100 -0.875 0.000 0.790 260 G HN 0.796 nan 8.290 nan 0.000 0.503 261 A N -1.046 121.398 122.820 -0.627 0.000 2.597 261 A HA 0.810 5.130 4.320 -0.000 0.000 0.292 261 A C -0.278 177.164 177.584 -0.238 0.000 1.057 261 A CA 0.332 52.241 52.037 -0.214 0.000 0.674 261 A CB 0.996 20.000 19.000 0.008 0.000 1.278 261 A HN 1.835 nan 8.150 nan 0.000 0.416 262 S N -0.806 114.816 115.700 -0.130 0.000 2.593 262 S HA 0.179 4.649 4.470 -0.000 0.000 0.269 262 S C 1.335 175.682 174.600 -0.422 0.000 1.334 262 S CA 0.308 58.372 58.200 -0.226 0.000 1.015 262 S CB 0.129 63.245 63.200 -0.140 0.000 0.912 262 S HN 1.016 nan 8.310 nan 0.000 0.541 263 N N 1.855 120.197 118.700 -0.597 0.000 2.512 263 N HA -0.050 4.690 4.740 -0.000 0.000 0.183 263 N C 0.281 175.675 175.510 -0.193 0.000 1.073 263 N CA 0.690 53.409 53.050 -0.552 0.000 0.911 263 N CB -0.154 38.042 38.487 -0.485 0.000 0.964 263 N HN 0.652 nan 8.380 nan 0.000 0.447 264 N N -1.223 117.394 118.700 -0.137 0.000 3.522 264 N HA 0.097 4.837 4.740 -0.000 0.000 0.328 264 N C -0.077 175.390 175.510 -0.072 0.000 1.623 264 N CA -0.199 52.802 53.050 -0.082 0.000 0.812 264 N CB 0.360 38.833 38.487 -0.023 0.000 2.008 264 N HN -0.028 nan 8.380 nan 0.000 0.601 265 S N -1.786 113.892 115.700 -0.037 0.000 2.562 265 S HA 0.159 4.629 4.470 -0.000 0.000 0.221 265 S C 0.065 174.662 174.600 -0.006 0.000 0.975 265 S CA -0.294 57.894 58.200 -0.020 0.000 0.918 265 S CB -0.832 62.368 63.200 -0.001 0.000 0.772 265 S HN 0.483 nan 8.310 nan 0.000 0.531 266 N N 2.105 120.810 118.700 0.007 0.000 2.525 266 N HA 0.204 4.944 4.740 -0.000 0.000 0.271 266 N C -0.525 174.900 175.510 -0.142 0.000 1.194 266 N CA -0.105 52.945 53.050 -0.000 0.000 0.964 266 N CB 0.511 39.076 38.487 0.129 0.000 1.126 266 N HN 0.378 nan 8.380 nan 0.000 0.452 267 M N 1.890 121.361 119.600 -0.215 0.000 2.251 267 M HA 0.211 4.691 4.480 -0.000 0.000 0.346 267 M C -0.337 175.425 176.300 -0.897 0.000 1.499 267 M CA -0.322 54.778 55.300 -0.333 0.000 1.128 267 M CB 0.193 32.690 32.600 -0.171 0.000 1.809 267 M HN 0.533 nan 8.290 nan 0.000 0.464 268 A N 6.111 128.411 122.820 -0.866 0.000 2.309 268 A HA 0.665 4.985 4.320 -0.000 0.000 0.298 268 A C -0.580 176.510 177.584 -0.823 0.000 1.165 268 A CA -0.601 50.599 52.037 -1.395 0.000 0.821 268 A CB 0.608 19.265 19.000 -0.572 0.000 1.102 268 A HN 0.940 nan 8.150 nan 0.000 0.500 269 R N 0.839 120.791 120.500 -0.914 0.000 2.561 269 R HA 0.605 4.945 4.340 -0.000 0.000 0.297 269 R C -1.592 174.646 176.300 -0.102 0.000 0.969 269 R CA -0.396 55.410 56.100 -0.489 0.000 0.879 269 R CB 2.375 32.386 30.300 -0.482 0.000 1.178 269 R HN 0.463 nan 8.270 nan 0.000 0.445 270 V N 2.963 122.863 119.914 -0.023 0.000 2.483 270 V HA 0.245 4.365 4.120 -0.000 0.000 0.297 270 V C -0.769 175.414 176.094 0.149 0.000 1.027 270 V CA -0.961 61.432 62.300 0.154 0.000 0.855 270 V CB 1.899 33.885 31.823 0.271 0.000 0.995 270 V HN 0.676 nan 8.190 nan 0.000 0.424 271 D N 3.290 123.745 120.400 0.092 0.000 2.304 271 D HA 0.360 5.000 4.640 -0.000 0.000 0.250 271 D C -0.247 176.108 176.300 0.092 0.000 1.107 271 D CA -0.153 53.863 54.000 0.027 0.000 0.885 271 D CB 1.921 42.721 40.800 0.000 0.000 1.192 271 D HN 0.345 nan 8.370 nan 0.000 0.436 272 L N 3.202 124.423 121.223 -0.003 0.000 2.276 272 L HA 0.334 4.674 4.340 -0.000 0.000 0.286 272 L C -0.295 176.522 176.870 -0.088 0.000 1.061 272 L CA -0.031 54.803 54.840 -0.010 0.000 0.807 272 L CB 0.381 42.322 42.059 -0.197 0.000 1.177 272 L HN 0.232 nan 8.230 nan 0.000 0.429 273 R N 5.714 126.178 120.500 -0.060 0.000 2.534 273 R HA 0.681 5.021 4.340 -0.000 0.000 0.301 273 R C -1.253 174.996 176.300 -0.085 0.000 0.961 273 R CA -0.631 55.426 56.100 -0.070 0.000 0.871 273 R CB 1.833 32.114 30.300 -0.033 0.000 1.170 273 R HN 0.618 nan 8.270 nan 0.000 0.446 274 I N 1.221 121.739 120.570 -0.086 0.000 2.447 274 I HA 0.290 4.460 4.170 -0.000 0.000 0.287 274 I C 0.657 176.754 176.117 -0.033 0.000 1.023 274 I CA -0.361 60.906 61.300 -0.054 0.000 1.083 274 I CB 2.210 40.164 38.000 -0.077 0.000 1.245 274 I HN 0.913 nan 8.210 nan 0.000 0.434 275 G N 4.219 113.014 108.800 -0.007 0.000 2.295 275 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.287 275 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.287 275 G C 0.994 175.889 174.900 -0.009 0.000 1.055 275 G CA 0.553 45.653 45.100 -0.001 0.000 0.922 275 G HN 1.550 nan 8.290 nan 0.000 0.503 276 G N -1.943 106.850 108.800 -0.012 0.000 2.189 276 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.267 276 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.267 276 G C 0.316 175.204 174.900 -0.019 0.000 0.975 276 G CA 1.351 46.444 45.100 -0.012 0.000 0.644 276 G HN 1.182 nan 8.290 nan 0.000 0.537 277 Q N 0.087 119.870 119.800 -0.029 0.000 2.266 277 Q HA 0.413 4.753 4.340 -0.000 0.000 0.261 277 Q C -0.449 175.520 176.000 -0.052 0.000 0.985 277 Q CA -0.999 54.783 55.803 -0.036 0.000 0.873 277 Q CB 0.898 29.613 28.738 -0.038 0.000 1.306 277 Q HN 0.232 nan 8.270 nan 0.000 0.447 278 N N 2.076 120.746 118.700 -0.050 0.000 2.452 278 N HA 0.050 4.790 4.740 -0.000 0.000 0.266 278 N C 0.135 175.594 175.510 -0.086 0.000 1.175 278 N CA 0.150 53.161 53.050 -0.065 0.000 0.945 278 N CB 0.738 39.194 38.487 -0.052 0.000 1.063 278 N HN 0.330 nan 8.380 nan 0.000 0.472 279 R N 0.955 121.381 120.500 -0.124 0.000 2.476 279 R HA 0.345 4.685 4.340 -0.000 0.000 0.276 279 R C 0.855 177.053 176.300 -0.171 0.000 0.941 279 R CA -0.329 55.683 56.100 -0.145 0.000 1.088 279 R CB 0.406 30.595 30.300 -0.185 0.000 1.216 279 R HN 0.745 nan 8.270 nan 0.000 0.533 280 G N -0.803 107.882 108.800 -0.191 0.000 2.341 280 G HA2 0.135 4.095 3.960 -0.000 0.000 0.293 280 G HA3 0.135 4.095 3.960 -0.000 0.000 0.293 280 G C -1.502 173.220 174.900 -0.296 0.000 1.298 280 G CA -0.618 44.348 45.100 -0.224 0.000 0.868 280 G HN -0.109 nan 8.290 nan 0.000 0.540 281 T N 0.542 114.886 114.554 -0.350 0.000 2.928 281 T HA 0.588 4.938 4.350 -0.000 0.000 0.296 281 T C -1.126 173.212 174.700 -0.602 0.000 1.000 281 T CA -0.218 61.629 62.100 -0.422 0.000 0.989 281 T CB 1.021 69.649 68.868 -0.400 0.000 1.005 281 T HN 0.412 nan 8.240 nan 0.000 0.442 282 F N 2.438 122.125 119.950 -0.438 0.000 2.404 282 F HA 0.508 5.035 4.527 -0.000 0.000 0.345 282 F C -0.047 175.124 175.800 -1.048 0.000 1.110 282 F CA -0.691 56.888 58.000 -0.700 0.000 1.130 282 F CB 0.651 39.452 39.000 -0.332 0.000 1.129 282 F HN 0.501 nan 8.300 nan 0.000 0.500 283 Y N 2.632 122.150 120.300 -1.304 0.000 2.352 283 Y HA 0.508 5.058 4.550 -0.000 0.000 0.339 283 Y C -0.875 174.458 175.900 -0.945 0.000 0.992 283 Y CA -0.825 56.745 58.100 -0.884 0.000 1.100 283 Y CB 1.147 39.206 38.460 -0.669 0.000 1.192 283 Y HN 0.340 nan 8.280 nan 0.000 0.458 284 F N 1.304 121.210 119.950 -0.073 0.000 2.430 284 F HA 0.380 4.907 4.527 -0.000 0.000 0.362 284 F C 0.974 176.731 175.800 -0.071 0.000 1.103 284 F CA -1.137 56.848 58.000 -0.024 0.000 1.045 284 F CB 1.586 40.548 39.000 -0.062 0.000 1.276 284 F HN 0.728 nan 8.300 nan 0.000 0.444 285 G N 1.080 109.954 108.800 0.122 0.000 2.572 285 G HA2 0.089 4.049 3.960 -0.000 0.000 0.216 285 G HA3 0.089 4.049 3.960 -0.000 0.000 0.216 285 G C -0.049 174.881 174.900 0.050 0.000 1.133 285 G CA 0.757 45.891 45.100 0.056 0.000 0.791 285 G HN 0.618 nan 8.290 nan 0.000 0.538 286 D N -3.150 117.304 120.400 0.091 0.000 2.838 286 D HA 0.096 4.736 4.640 -0.000 0.000 0.334 286 D C 0.956 177.254 176.300 -0.004 0.000 1.315 286 D CA -0.537 53.490 54.000 0.045 0.000 0.917 286 D CB -0.174 40.695 40.800 0.115 0.000 1.435 286 D HN -0.037 nan 8.370 nan 0.000 0.517 287 Q N -0.662 119.038 119.800 -0.167 0.000 2.403 287 Q HA 0.048 4.388 4.340 -0.000 0.000 0.203 287 Q C -0.461 175.371 176.000 -0.280 0.000 0.932 287 Q CA 0.303 55.940 55.803 -0.277 0.000 0.945 287 Q CB -0.418 28.081 28.738 -0.399 0.000 1.045 287 Q HN 0.542 nan 8.270 nan 0.000 0.511 288 Y N 2.073 122.407 120.300 0.056 0.000 2.320 288 Y HA 0.394 4.944 4.550 -0.000 0.000 0.334 288 Y C -1.988 173.984 175.900 0.119 0.000 1.055 288 Y CA -2.845 55.299 58.100 0.073 0.000 1.143 288 Y CB 0.938 39.441 38.460 0.072 0.000 1.193 288 Y HN 0.014 nan 8.280 nan 0.000 0.477 289 P HA 0.048 nan 4.420 nan 0.000 0.260 289 P C -0.875 176.577 177.300 0.253 0.000 1.172 289 P CA 0.524 63.805 63.100 0.302 0.000 0.760 289 P CB 0.492 32.404 31.700 0.354 0.000 0.773 290 A N 2.997 125.974 122.820 0.262 0.000 2.527 290 A HA 0.638 4.958 4.320 -0.000 0.000 0.293 290 A C -1.181 176.581 177.584 0.297 0.000 1.117 290 A CA -0.593 51.613 52.037 0.281 0.000 0.723 290 A CB 1.435 20.647 19.000 0.353 0.000 1.313 290 A HN 0.258 nan 8.150 nan 0.000 0.411 291 V N 1.539 121.585 119.914 0.219 0.000 2.311 291 V HA 0.280 4.400 4.120 -0.000 0.000 0.275 291 V C -1.084 175.130 176.094 0.200 0.000 1.022 291 V CA -0.253 62.159 62.300 0.187 0.000 0.830 291 V CB 0.565 32.454 31.823 0.110 0.000 1.012 291 V HN 0.735 nan 8.190 nan 0.000 0.452 292 Y N 3.559 123.964 120.300 0.175 0.000 2.341 292 Y HA 0.477 5.027 4.550 -0.000 0.000 0.340 292 Y C 0.683 176.751 175.900 0.280 0.000 0.997 292 Y CA -0.012 58.160 58.100 0.120 0.000 1.149 292 Y CB 1.341 39.735 38.460 -0.110 0.000 1.171 292 Y HN 0.616 nan 8.280 nan 0.000 0.494 293 T N 7.850 122.338 114.554 -0.110 0.000 2.767 293 T HA 0.468 4.818 4.350 -0.000 0.000 0.284 293 T C -0.277 174.476 174.700 0.090 0.000 0.973 293 T CA -0.411 61.751 62.100 0.103 0.000 0.996 293 T CB 0.178 69.059 68.868 0.022 0.000 0.927 293 T HN 0.461 nan 8.240 nan 0.000 0.456 294 I N 4.340 125.072 120.570 0.270 0.000 2.307 294 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 294 I C 0.466 176.699 176.117 0.192 0.000 1.021 294 I CA -0.720 60.666 61.300 0.144 0.000 1.224 294 I CB 0.769 38.750 38.000 -0.031 0.000 1.376 294 I HN 0.441 nan 8.210 nan 0.000 0.470 295 N N 4.339 123.105 118.700 0.109 0.000 2.476 295 N HA 0.293 5.033 4.740 -0.000 0.000 0.276 295 N C -0.164 175.394 175.510 0.080 0.000 1.204 295 N CA -0.390 52.719 53.050 0.098 0.000 0.974 295 N CB 0.938 39.454 38.487 0.049 0.000 1.204 295 N HN 0.582 nan 8.380 nan 0.000 0.543 296 N N -0.616 118.119 118.700 0.058 0.000 2.738 296 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 296 N C -1.017 174.497 175.510 0.006 0.000 1.047 296 N CA 0.180 53.244 53.050 0.022 0.000 0.707 296 N CB -0.861 37.634 38.487 0.013 0.000 0.937 296 N HN 0.346 nan 8.380 nan 0.000 0.545 297 I N 0.910 121.496 120.570 0.026 0.000 2.304 297 I HA 0.154 4.324 4.170 -0.000 0.000 0.291 297 I C 0.554 176.533 176.117 -0.230 0.000 1.018 297 I CA -0.361 60.925 61.300 -0.023 0.000 1.260 297 I CB 0.946 39.031 38.000 0.143 0.000 1.390 297 I HN 0.175 nan 8.210 nan 0.000 0.475 298 N N 5.857 124.428 118.700 -0.216 0.000 2.469 298 N HA 0.147 4.887 4.740 -0.000 0.000 0.239 298 N C 0.602 175.938 175.510 -0.290 0.000 1.053 298 N CA -0.200 52.691 53.050 -0.264 0.000 0.937 298 N CB 0.289 38.711 38.487 -0.110 0.000 1.163 298 N HN 0.431 nan 8.380 nan 0.000 0.509 299 H N 1.906 120.916 119.070 -0.100 0.000 2.750 299 H HA 0.416 4.972 4.556 -0.000 0.000 0.263 299 H C 1.006 176.238 175.328 -0.160 0.000 0.964 299 H CA -0.299 55.634 56.048 -0.192 0.000 1.205 299 H CB -0.285 29.202 29.762 -0.458 0.000 1.454 299 H HN 0.525 nan 8.280 nan 0.000 0.503 300 G N 0.876 109.798 108.800 0.203 0.000 2.716 300 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 300 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 300 G C -0.424 174.557 174.900 0.136 0.000 1.337 300 G CA -0.390 44.792 45.100 0.136 0.000 0.829 300 G HN 0.389 nan 8.290 nan 0.000 0.599 301 I N 1.802 122.430 120.570 0.096 0.000 2.692 301 I HA 0.493 4.663 4.170 -0.000 0.000 0.284 301 I C 1.268 177.429 176.117 0.073 0.000 1.159 301 I CA 1.692 63.045 61.300 0.089 0.000 1.423 301 I CB 0.830 38.864 38.000 0.056 0.000 1.380 301 I HN 1.605 nan 8.210 nan 0.000 0.580 302 G N 5.161 114.025 108.800 0.106 0.000 2.353 302 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.308 302 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.308 302 G C -1.411 173.576 174.900 0.146 0.000 1.418 302 G CA -0.930 44.222 45.100 0.088 0.000 0.966 302 G HN 0.494 nan 8.290 nan 0.000 0.638 303 N N 1.327 120.079 118.700 0.086 0.000 2.406 303 N HA 0.325 5.065 4.740 -0.000 0.000 0.251 303 N C -0.393 175.189 175.510 0.120 0.000 1.069 303 N CA 0.336 53.432 53.050 0.076 0.000 0.947 303 N CB 1.078 39.578 38.487 0.022 0.000 1.111 303 N HN 0.539 nan 8.380 nan 0.000 0.497 304 Q N 1.281 121.212 119.800 0.218 0.000 2.359 304 Q HA 0.325 4.665 4.340 -0.000 0.000 0.274 304 Q C -0.744 175.354 176.000 0.163 0.000 1.074 304 Q CA -0.994 54.925 55.803 0.192 0.000 0.810 304 Q CB 2.624 31.479 28.738 0.194 0.000 1.342 304 Q HN 0.363 nan 8.270 nan 0.000 0.427 305 L N 2.461 123.721 121.223 0.061 0.000 2.477 305 L HA 0.151 4.491 4.340 -0.000 0.000 0.272 305 L C -1.053 175.783 176.870 -0.057 0.000 1.157 305 L CA 0.250 55.078 54.840 -0.020 0.000 0.889 305 L CB 0.667 42.719 42.059 -0.011 0.000 1.158 305 L HN 0.404 nan 8.230 nan 0.000 0.473 306 V N 5.810 125.577 119.914 -0.246 0.000 2.407 306 V HA 0.413 4.533 4.120 -0.000 0.000 0.278 306 V C -0.014 175.947 176.094 -0.223 0.000 1.037 306 V CA -0.611 61.520 62.300 -0.281 0.000 0.900 306 V CB 1.141 32.621 31.823 -0.572 0.000 0.983 306 V HN 0.798 nan 8.190 nan 0.000 0.459 307 E N 5.003 125.163 120.200 -0.067 0.000 2.238 307 E HA 0.671 5.021 4.350 -0.000 0.000 0.267 307 E C -1.360 175.285 176.600 0.075 0.000 0.887 307 E CA -0.789 55.621 56.400 0.017 0.000 0.769 307 E CB 2.709 32.421 29.700 0.019 0.000 1.187 307 E HN 0.497 nan 8.360 nan 0.000 0.416 308 L N 3.868 125.162 121.223 0.119 0.000 2.345 308 L HA 0.590 4.930 4.340 -0.000 0.000 0.274 308 L C -0.741 176.202 176.870 0.122 0.000 0.999 308 L CA -0.460 54.469 54.840 0.147 0.000 0.849 308 L CB 0.936 43.080 42.059 0.142 0.000 1.220 308 L HN 0.464 nan 8.230 nan 0.000 0.422 309 I N 2.671 123.312 120.570 0.118 0.000 2.686 309 I HA 0.440 4.610 4.170 -0.000 0.000 0.295 309 I C -0.887 175.297 176.117 0.112 0.000 1.114 309 I CA -0.761 60.598 61.300 0.099 0.000 1.038 309 I CB 2.636 40.677 38.000 0.068 0.000 1.238 309 I HN 0.151 nan 8.210 nan 0.000 0.420 310 V N 6.116 126.101 119.914 0.120 0.000 2.432 310 V HA 0.227 4.347 4.120 -0.000 0.000 0.271 310 V C 0.986 177.138 176.094 0.097 0.000 1.046 310 V CA 0.398 62.786 62.300 0.146 0.000 0.945 310 V CB 0.994 32.909 31.823 0.152 0.000 0.992 310 V HN 0.933 nan 8.190 nan 0.000 0.471 311 T N 0.904 115.518 114.554 0.100 0.000 3.004 311 T HA 0.278 4.628 4.350 -0.000 0.000 0.266 311 T C 0.845 175.584 174.700 0.066 0.000 0.986 311 T CA 0.557 62.694 62.100 0.062 0.000 0.902 311 T CB 0.550 69.444 68.868 0.043 0.000 1.118 311 T HN 0.631 nan 8.240 nan 0.000 0.522 312 A N 1.439 124.337 122.820 0.129 0.000 2.637 312 A HA 0.515 4.835 4.320 -0.000 0.000 0.293 312 A C 0.099 177.746 177.584 0.104 0.000 1.216 312 A CA -0.441 51.684 52.037 0.148 0.000 0.956 312 A CB -0.493 18.630 19.000 0.204 0.000 1.174 312 A HN 0.509 nan 8.150 nan 0.000 0.525 313 D N 0.707 121.028 120.400 -0.132 0.000 2.414 313 D HA 0.260 4.900 4.640 -0.000 0.000 0.242 313 D C 0.080 176.205 176.300 -0.292 0.000 1.129 313 D CA 0.490 54.181 54.000 -0.516 0.000 0.885 313 D CB 0.801 41.297 40.800 -0.506 0.000 1.198 313 D HN 0.300 nan 8.370 nan 0.000 0.437 314 D N 1.823 122.010 120.400 -0.355 0.000 2.692 314 D HA 0.203 4.843 4.640 -0.000 0.000 0.290 314 D C 1.118 177.306 176.300 -0.187 0.000 1.455 314 D CA -0.066 53.826 54.000 -0.180 0.000 0.796 314 D CB 0.003 40.759 40.800 -0.073 0.000 1.131 314 D HN 0.646 nan 8.370 nan 0.000 0.467 315 G N 0.630 109.267 108.800 -0.272 0.000 2.162 315 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 315 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 315 G C 1.013 175.807 174.900 -0.178 0.000 0.976 315 G CA 0.991 45.968 45.100 -0.206 0.000 0.655 315 G HN 0.749 nan 8.290 nan 0.000 0.533 316 T N -3.035 111.386 114.554 -0.222 0.000 3.069 316 T HA 0.480 4.830 4.350 -0.000 0.000 0.252 316 T C 0.645 175.394 174.700 0.083 0.000 1.053 316 T CA 0.649 62.724 62.100 -0.041 0.000 0.964 316 T CB 0.064 68.982 68.868 0.083 0.000 1.005 316 T HN 1.403 nan 8.240 nan 0.000 0.532 317 W N -0.071 121.207 121.300 -0.036 0.000 3.059 317 W HA 0.647 5.307 4.660 -0.000 0.000 0.329 317 W C -2.268 174.200 176.519 -0.085 0.000 1.246 317 W CA -0.992 56.307 57.345 -0.077 0.000 1.190 317 W CB 0.397 29.809 29.460 -0.080 0.000 1.423 317 W HN -0.222 nan 8.180 nan 0.000 0.571 318 D N 0.716 121.212 120.400 0.161 0.000 2.419 318 D HA 0.588 5.228 4.640 -0.000 0.000 0.234 318 D C -0.762 175.577 176.300 0.065 0.000 1.014 318 D CA -0.414 53.605 54.000 0.033 0.000 0.919 318 D CB 2.273 42.981 40.800 -0.155 0.000 1.366 318 D HN 0.556 nan 8.370 nan 0.000 0.490 319 A N 1.260 124.135 122.820 0.091 0.000 2.276 319 A HA 0.541 4.861 4.320 -0.000 0.000 0.316 319 A C -1.303 176.291 177.584 0.015 0.000 1.229 319 A CA -0.537 51.514 52.037 0.023 0.000 0.851 319 A CB 0.349 19.460 19.000 0.185 0.000 1.165 319 A HN 0.352 nan 8.150 nan 0.000 0.513 320 Y N 1.959 122.193 120.300 -0.111 0.000 2.331 320 Y HA 0.556 5.106 4.550 -0.000 0.000 0.338 320 Y C -0.061 175.853 175.900 0.022 0.000 0.992 320 Y CA -1.357 56.711 58.100 -0.053 0.000 1.121 320 Y CB 1.361 39.735 38.460 -0.144 0.000 1.184 320 Y HN 0.478 nan 8.280 nan 0.000 0.469 321 L N 3.433 124.786 121.223 0.215 0.000 2.356 321 L HA 0.367 4.707 4.340 -0.000 0.000 0.277 321 L C 0.411 177.138 176.870 -0.237 0.000 0.996 321 L CA -0.569 54.210 54.840 -0.101 0.000 0.822 321 L CB 1.966 43.970 42.059 -0.091 0.000 1.256 321 L HN 0.506 nan 8.230 nan 0.000 0.413 322 D N 2.192 122.092 120.400 -0.834 0.000 2.394 322 D HA 0.004 4.644 4.640 -0.000 0.000 0.237 322 D C -0.430 175.645 176.300 -0.374 0.000 1.028 322 D CA 1.327 54.758 54.000 -0.949 0.000 0.937 322 D CB 0.468 40.241 40.800 -1.713 0.000 1.072 322 D HN 0.382 nan 8.370 nan 0.000 0.457 323 Y N -1.369 118.735 120.300 -0.327 0.000 2.625 323 Y HA 0.608 5.158 4.550 -0.000 0.000 0.338 323 Y C -1.675 174.136 175.900 -0.147 0.000 1.123 323 Y CA -1.699 56.280 58.100 -0.202 0.000 1.046 323 Y CB 0.732 39.086 38.460 -0.177 0.000 1.299 323 Y HN -0.086 nan 8.280 nan 0.000 0.464 324 L N 1.748 123.064 121.223 0.154 0.000 2.341 324 L HA 0.613 4.953 4.340 -0.000 0.000 0.278 324 L C -0.945 176.058 176.870 0.221 0.000 1.005 324 L CA -0.377 54.567 54.840 0.173 0.000 0.818 324 L CB 1.909 44.084 42.059 0.194 0.000 1.259 324 L HN 0.839 nan 8.230 nan 0.000 0.418 325 E N 4.863 125.208 120.200 0.241 0.000 2.176 325 E HA 0.511 4.861 4.350 -0.000 0.000 0.267 325 E C -1.245 175.388 176.600 0.056 0.000 0.893 325 E CA -0.527 55.947 56.400 0.123 0.000 0.761 325 E CB 1.702 31.485 29.700 0.137 0.000 1.133 325 E HN 0.544 nan 8.360 nan 0.000 0.409 326 I N 3.277 123.802 120.570 -0.076 0.000 2.404 326 I HA 0.471 4.641 4.170 -0.000 0.000 0.293 326 I C 0.276 176.308 176.117 -0.142 0.000 0.992 326 I CA -0.564 60.587 61.300 -0.248 0.000 1.149 326 I CB 1.591 39.340 38.000 -0.418 0.000 1.315 326 I HN 0.333 nan 8.210 nan 0.000 0.446 327 R N 0.000 120.425 120.500 -0.124 0.000 2.786 327 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 327 R CA 0.000 56.077 56.100 -0.039 0.000 0.921 327 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535