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 2z72_1_A DATA FIRST_RESID 5 DATA SEQUENCE ATEFDGPYVI TPISGQSTAY WIcDNRLKTT SIEKLQVNRP EHcGDLPETK DATA SEQUENCE LSSEIKQIMP DTYLGIKKVV ALSDVHGQYD VLLTLLKKQK IIDSDGNWAF DATA SEQUENCE GEGHMVMTGD IFDRGHQVNE VLWFMYQLDQ QARDAGGMVH LLMGNHEQMV DATA SEQUENCE LGGDLRYVHQ RYDIATTLIN RPYNKLYSAD TEIGQWLRSK NTIIKINDVL DATA SEQUENCE YMHGGISSEW ISRELTLDKA NALYRANVDA SKKSLKADDL LNFLFFGNGP DATA SEQUENCE TWYRGYFSET FTEAELDTIL QHFNVNHIVV GHTSQERVLG LFHNKVIAVD DATA SEQUENCE SSIKVGKSGE LLLLENNRLI RGLYDGTRET LQENSLNQ 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.618 177.584 0.056 0.000 1.274 5 A CA 0.000 52.071 52.037 0.056 0.000 0.836 5 A CB 0.000 19.036 19.000 0.060 0.000 0.831 6 T N 0.148 114.737 114.554 0.059 0.000 2.816 6 T HA 0.678 5.026 4.350 -0.003 0.000 0.282 6 T C -0.049 174.677 174.700 0.042 0.000 0.993 6 T CA -0.455 61.655 62.100 0.016 0.000 0.994 6 T CB 0.797 69.636 68.868 -0.048 0.000 1.025 6 T HN 0.593 nan 8.240 nan 0.000 0.529 7 E N 0.109 120.295 120.200 -0.023 0.000 2.227 7 E HA 0.476 4.824 4.350 -0.003 0.000 0.268 7 E C -1.229 175.297 176.600 -0.124 0.000 0.990 7 E CA -0.529 55.892 56.400 0.035 0.000 0.856 7 E CB 1.245 30.969 29.700 0.040 0.000 1.159 7 E HN 0.602 nan 8.360 nan 0.000 0.401 8 F N 0.783 120.793 119.950 0.101 0.000 2.493 8 F HA 0.344 4.870 4.527 -0.002 0.000 0.329 8 F C 0.024 175.921 175.800 0.161 0.000 1.126 8 F CA -0.714 57.366 58.000 0.132 0.000 0.937 8 F CB 1.756 40.820 39.000 0.107 0.000 1.146 8 F HN 0.260 nan 8.300 nan 0.000 0.442 9 D N 1.179 121.793 120.400 0.355 0.000 2.717 9 D HA 0.634 5.272 4.640 -0.003 0.000 0.223 9 D C -0.258 176.230 176.300 0.314 0.000 1.240 9 D CA 0.335 54.539 54.000 0.341 0.000 0.801 9 D CB 2.046 43.089 40.800 0.404 0.000 1.556 9 D HN 0.892 nan 8.370 nan 0.000 0.462 10 G N 1.467 110.346 108.800 0.133 0.000 2.331 10 G HA2 0.127 4.085 3.960 -0.003 0.000 0.479 10 G HA3 0.127 4.085 3.960 -0.003 0.000 0.479 10 G C -2.953 171.836 174.900 -0.185 0.000 1.262 10 G CA -0.493 44.509 45.100 -0.163 0.000 1.029 10 G HN 0.506 nan 8.290 nan 0.000 0.487 11 P HA 0.511 nan 4.420 nan 0.000 0.279 11 P C -1.394 175.625 177.300 -0.469 0.000 1.252 11 P CA -0.271 62.292 63.100 -0.896 0.000 0.811 11 P CB 0.657 31.292 31.700 -1.776 0.000 1.035 12 Y N -0.061 120.122 120.300 -0.196 0.000 2.369 12 Y HA 0.334 4.883 4.550 -0.002 0.000 0.337 12 Y C 0.376 176.250 175.900 -0.043 0.000 0.961 12 Y CA -0.646 57.414 58.100 -0.067 0.000 1.186 12 Y CB 1.261 39.667 38.460 -0.089 0.000 1.139 12 Y HN -0.013 nan 8.280 nan 0.000 0.494 13 V N 5.649 125.631 119.914 0.115 0.000 2.398 13 V HA 0.344 4.463 4.120 -0.003 0.000 0.286 13 V C -0.141 176.004 176.094 0.085 0.000 1.026 13 V CA -0.823 61.505 62.300 0.047 0.000 0.868 13 V CB 1.317 33.172 31.823 0.053 0.000 0.982 13 V HN 0.509 nan 8.190 nan 0.000 0.443 14 I N 3.876 124.485 120.570 0.065 0.000 2.331 14 I HA 0.397 4.565 4.170 -0.003 0.000 0.292 14 I C 0.417 176.561 176.117 0.045 0.000 0.998 14 I CA 0.062 61.407 61.300 0.075 0.000 1.267 14 I CB 1.334 39.396 38.000 0.105 0.000 1.386 14 I HN 0.546 nan 8.210 nan 0.000 0.476 15 T N 7.897 122.485 114.554 0.056 0.000 2.934 15 T HA 0.369 4.717 4.350 -0.003 0.000 0.328 15 T C -2.296 172.433 174.700 0.049 0.000 1.068 15 T CA -1.061 61.069 62.100 0.051 0.000 1.018 15 T CB 1.647 70.557 68.868 0.070 0.000 1.009 15 T HN 0.407 nan 8.240 nan 0.000 0.471 16 P HA 0.338 nan 4.420 nan 0.000 0.277 16 P C 0.962 178.283 177.300 0.035 0.000 1.271 16 P CA -0.658 62.463 63.100 0.035 0.000 0.795 16 P CB 1.086 32.803 31.700 0.028 0.000 1.101 17 I N -0.145 120.445 120.570 0.032 0.000 2.676 17 I HA -0.069 4.099 4.170 -0.003 0.000 0.259 17 I C 0.703 176.836 176.117 0.027 0.000 1.194 17 I CA 1.180 62.499 61.300 0.031 0.000 1.473 17 I CB -0.486 37.531 38.000 0.029 0.000 1.096 17 I HN 0.463 nan 8.210 nan 0.000 0.443 18 S N -0.538 115.176 115.700 0.023 0.000 2.546 18 S HA 0.784 5.252 4.470 -0.003 0.000 0.274 18 S C -0.229 174.382 174.600 0.017 0.000 1.121 18 S CA 0.039 58.251 58.200 0.020 0.000 0.887 18 S CB 1.380 64.590 63.200 0.016 0.000 1.094 18 S HN 1.023 nan 8.310 nan 0.000 0.474 19 G N 1.876 110.685 108.800 0.015 0.000 2.603 19 G HA2 -0.005 3.954 3.960 -0.003 0.000 0.686 19 G HA3 -0.005 3.954 3.960 -0.003 0.000 0.686 19 G C -1.128 173.778 174.900 0.010 0.000 1.286 19 G CA -0.926 44.181 45.100 0.011 0.000 0.871 19 G HN 0.944 nan 8.290 nan 0.000 0.568 20 Q N -0.146 119.657 119.800 0.005 0.000 2.340 20 Q HA 0.518 4.856 4.340 -0.003 0.000 0.249 20 Q C 0.664 176.662 176.000 -0.003 0.000 0.957 20 Q CA -0.019 55.783 55.803 -0.000 0.000 0.882 20 Q CB 0.984 29.718 28.738 -0.006 0.000 1.235 20 Q HN 0.574 nan 8.270 nan 0.000 0.439 21 S N 0.481 116.177 115.700 -0.007 0.000 2.614 21 S HA 0.332 4.801 4.470 -0.003 0.000 0.265 21 S C -0.251 174.320 174.600 -0.047 0.000 1.303 21 S CA -0.412 57.778 58.200 -0.017 0.000 1.000 21 S CB 1.037 64.230 63.200 -0.010 0.000 0.935 21 S HN 0.494 nan 8.310 nan 0.000 0.551 22 T N 1.519 116.024 114.554 -0.083 0.000 2.886 22 T HA 0.674 5.022 4.350 -0.003 0.000 0.292 22 T C -0.791 173.758 174.700 -0.253 0.000 1.012 22 T CA -0.487 61.511 62.100 -0.170 0.000 0.982 22 T CB 1.613 70.347 68.868 -0.224 0.000 1.018 22 T HN 0.679 nan 8.240 nan 0.000 0.451 23 A N 2.645 125.294 122.820 -0.285 0.000 2.331 23 A HA 0.779 5.097 4.320 -0.003 0.000 0.320 23 A C -1.484 175.809 177.584 -0.486 0.000 1.138 23 A CA -0.659 51.144 52.037 -0.390 0.000 0.790 23 A CB 0.587 19.366 19.000 -0.369 0.000 1.206 23 A HN 0.843 nan 8.150 nan 0.000 0.470 24 Y N 0.550 120.687 120.300 -0.273 0.000 2.331 24 Y HA 0.499 5.047 4.550 -0.003 0.000 0.338 24 Y C -0.773 175.002 175.900 -0.209 0.000 0.992 24 Y CA 0.118 58.159 58.100 -0.098 0.000 1.121 24 Y CB 1.515 39.977 38.460 0.003 0.000 1.184 24 Y HN 0.726 nan 8.280 nan 0.000 0.469 25 W N 4.388 125.835 121.300 0.245 0.000 2.739 25 W HA 0.604 5.262 4.660 -0.003 0.000 0.331 25 W C -1.484 175.141 176.519 0.177 0.000 1.049 25 W CA -0.755 56.702 57.345 0.187 0.000 1.234 25 W CB 0.983 30.503 29.460 0.100 0.000 1.404 25 W HN 0.203 nan 8.180 nan 0.000 0.477 26 I N 3.789 124.595 120.570 0.393 0.000 2.297 26 I HA 0.246 4.414 4.170 -0.003 0.000 0.291 26 I C -0.447 175.749 176.117 0.132 0.000 1.033 26 I CA -0.390 61.047 61.300 0.228 0.000 1.253 26 I CB 0.381 38.508 38.000 0.211 0.000 1.396 26 I HN 0.321 nan 8.210 nan 0.000 0.476 27 c N 4.820 123.416 118.600 -0.006 0.000 2.321 27 c HA 0.367 4.936 4.570 -0.003 0.000 0.323 27 c C 0.373 174.154 174.090 -0.515 0.000 1.191 27 c CA -0.737 55.464 56.329 -0.213 0.000 1.455 27 c CB -0.182 42.373 42.510 0.076 0.000 2.083 27 c HN 0.883 nan 8.230 nan 0.000 0.442 28 D N 2.848 122.510 120.400 -1.230 0.000 2.699 28 D HA -0.180 4.459 4.640 -0.003 0.000 0.239 28 D C 0.494 176.617 176.300 -0.295 0.000 1.136 28 D CA 1.202 54.794 54.000 -0.681 0.000 0.668 28 D CB -1.116 39.510 40.800 -0.289 0.000 1.060 28 D HN 0.800 nan 8.370 nan 0.000 0.429 29 N N -0.806 117.745 118.700 -0.249 0.000 2.741 29 N HA -0.236 4.503 4.740 -0.003 0.000 0.250 29 N C -0.608 174.870 175.510 -0.054 0.000 1.115 29 N CA 1.320 54.310 53.050 -0.101 0.000 0.724 29 N CB -0.301 38.150 38.487 -0.060 0.000 1.090 29 N HN 0.539 nan 8.380 nan 0.000 0.558 30 R N -0.230 120.238 120.500 -0.055 0.000 2.795 30 R HA 0.495 4.834 4.340 -0.003 0.000 0.275 30 R C -0.464 175.858 176.300 0.036 0.000 0.981 30 R CA -0.951 55.145 56.100 -0.007 0.000 0.917 30 R CB 1.459 31.753 30.300 -0.009 0.000 1.202 30 R HN 0.087 nan 8.270 nan 0.000 0.469 31 L N 1.779 123.041 121.223 0.066 0.000 2.292 31 L HA 0.375 4.713 4.340 -0.003 0.000 0.284 31 L C -0.564 176.392 176.870 0.142 0.000 1.065 31 L CA 0.311 55.227 54.840 0.128 0.000 0.806 31 L CB 0.597 42.728 42.059 0.120 0.000 1.175 31 L HN 0.390 nan 8.230 nan 0.000 0.431 32 K N 3.549 124.078 120.400 0.215 0.000 2.270 32 K HA 0.617 4.935 4.320 -0.003 0.000 0.255 32 K C -1.005 175.783 176.600 0.314 0.000 0.936 32 K CA -0.688 55.721 56.287 0.203 0.000 0.809 32 K CB 1.845 34.422 32.500 0.130 0.000 1.131 32 K HN 0.553 nan 8.250 nan 0.000 0.427 33 T N 1.678 116.351 114.554 0.198 0.000 2.812 33 T HA 0.365 4.713 4.350 -0.003 0.000 0.282 33 T C -0.423 174.318 174.700 0.070 0.000 0.990 33 T CA -0.760 61.399 62.100 0.098 0.000 0.960 33 T CB 1.425 70.307 68.868 0.024 0.000 0.948 33 T HN 0.720 nan 8.240 nan 0.000 0.438 34 T N -0.267 114.342 114.554 0.092 0.000 2.908 34 T HA 0.675 5.024 4.350 -0.003 0.000 0.290 34 T C -0.280 174.420 174.700 0.001 0.000 1.034 34 T CA -0.874 61.273 62.100 0.078 0.000 1.010 34 T CB 1.520 70.491 68.868 0.173 0.000 1.068 34 T HN 0.290 nan 8.240 nan 0.000 0.481 35 S N 1.762 117.458 115.700 -0.008 0.000 2.475 35 S HA 0.456 4.925 4.470 -0.003 0.000 0.281 35 S C 0.151 174.746 174.600 -0.009 0.000 1.198 35 S CA -0.737 57.449 58.200 -0.023 0.000 1.063 35 S CB -0.092 63.096 63.200 -0.021 0.000 0.972 35 S HN 0.609 nan 8.310 nan 0.000 0.486 36 I N 3.800 124.360 120.570 -0.016 0.000 2.352 36 I HA 0.169 4.338 4.170 -0.003 0.000 0.290 36 I C 0.305 176.415 176.117 -0.012 0.000 1.036 36 I CA -0.190 61.103 61.300 -0.011 0.000 1.336 36 I CB 0.604 38.589 38.000 -0.025 0.000 1.407 36 I HN 0.471 nan 8.210 nan 0.000 0.497 37 E N 7.395 127.589 120.200 -0.010 0.000 2.156 37 E HA 0.251 4.599 4.350 -0.003 0.000 0.279 37 E C -0.381 176.213 176.600 -0.010 0.000 0.965 37 E CA -0.751 55.642 56.400 -0.010 0.000 0.789 37 E CB 1.275 30.968 29.700 -0.012 0.000 1.098 37 E HN 0.431 nan 8.360 nan 0.000 0.397 38 K N 2.438 122.834 120.400 -0.007 0.000 3.071 38 K HA -0.215 4.104 4.320 -0.003 0.000 0.265 38 K C 0.137 176.733 176.600 -0.005 0.000 1.060 38 K CA 0.546 56.830 56.287 -0.005 0.000 0.767 38 K CB -1.580 30.916 32.500 -0.007 0.000 1.241 38 K HN 0.696 nan 8.250 nan 0.000 0.486 39 L N -3.196 118.024 121.223 -0.005 0.000 4.696 39 L HA -0.280 4.059 4.340 -0.003 0.000 0.425 39 L C 0.308 177.166 176.870 -0.019 0.000 1.115 39 L CA 0.993 55.830 54.840 -0.005 0.000 0.996 39 L CB -1.198 40.866 42.059 0.009 0.000 2.077 39 L HN 0.397 nan 8.230 nan 0.000 0.792 40 Q N 1.227 121.013 119.800 -0.024 0.000 2.340 40 Q HA 0.484 4.822 4.340 -0.003 0.000 0.259 40 Q C -0.443 175.533 176.000 -0.040 0.000 0.964 40 Q CA -0.190 55.592 55.803 -0.035 0.000 0.900 40 Q CB 1.544 30.266 28.738 -0.026 0.000 1.228 40 Q HN 0.111 nan 8.270 nan 0.000 0.449 41 V N 5.494 125.361 119.914 -0.078 0.000 2.338 41 V HA 0.312 4.430 4.120 -0.003 0.000 0.255 41 V C -0.231 175.891 176.094 0.047 0.000 1.082 41 V CA -0.653 61.615 62.300 -0.054 0.000 0.951 41 V CB 0.017 31.674 31.823 -0.278 0.000 1.102 41 V HN 0.619 nan 8.190 nan 0.000 0.489 42 N N 4.026 122.770 118.700 0.074 0.000 2.421 42 N HA 0.348 5.087 4.740 -0.003 0.000 0.285 42 N C -0.049 175.320 175.510 -0.235 0.000 1.027 42 N CA -0.554 52.472 53.050 -0.040 0.000 0.918 42 N CB 1.934 40.376 38.487 -0.074 0.000 1.152 42 N HN 0.566 nan 8.380 nan 0.000 0.485 43 R N 2.543 122.744 120.500 -0.499 0.000 2.490 43 R HA 0.287 4.625 4.340 -0.003 0.000 0.280 43 R C -2.216 173.630 176.300 -0.757 0.000 1.077 43 R CA -0.874 54.518 56.100 -1.180 0.000 1.065 43 R CB 0.291 30.156 30.300 -0.724 0.000 1.003 43 R HN 0.338 nan 8.270 nan 0.000 0.470 44 P HA 0.003 nan 4.420 nan 0.000 0.274 44 P C -0.824 176.322 177.300 -0.257 0.000 1.260 44 P CA -0.251 62.587 63.100 -0.436 0.000 0.793 44 P CB 0.313 31.762 31.700 -0.419 0.000 1.048 45 E N -0.118 120.007 120.200 -0.125 0.000 2.409 45 E HA -0.069 4.280 4.350 -0.003 0.000 0.257 45 E C -0.283 176.424 176.600 0.178 0.000 1.150 45 E CA -0.312 56.111 56.400 0.038 0.000 0.942 45 E CB -0.349 29.423 29.700 0.121 0.000 0.979 45 E HN 0.532 nan 8.360 nan 0.000 0.447 46 H N -0.987 118.071 119.070 -0.019 0.000 2.899 46 H HA -0.169 4.386 4.556 -0.002 0.000 0.282 46 H C -0.377 175.057 175.328 0.177 0.000 1.198 46 H CA 0.345 56.431 56.048 0.063 0.000 1.140 46 H CB -1.720 28.077 29.762 0.058 0.000 1.317 46 H HN 0.518 nan 8.280 nan 0.000 0.375 47 c N 1.282 120.004 118.600 0.203 0.000 2.778 47 c HA 0.498 5.066 4.570 -0.003 0.000 0.252 47 c C 1.623 175.795 174.090 0.136 0.000 1.693 47 c CA 0.742 57.251 56.329 0.300 0.000 1.724 47 c CB -1.100 41.434 42.510 0.040 0.000 3.153 47 c HN 1.030 nan 8.230 nan 0.000 0.493 48 G N 2.083 110.751 108.800 -0.220 0.000 2.566 48 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.280 48 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.280 48 G C 0.077 174.854 174.900 -0.205 0.000 1.225 48 G CA 0.716 45.520 45.100 -0.494 0.000 0.966 48 G HN 0.431 nan 8.290 nan 0.000 0.560 49 D N 0.121 120.429 120.400 -0.154 0.000 2.696 49 D HA 0.407 5.046 4.640 -0.003 0.000 0.269 49 D C 1.126 177.415 176.300 -0.019 0.000 1.319 49 D CA -0.321 53.633 54.000 -0.076 0.000 0.826 49 D CB -0.324 40.433 40.800 -0.072 0.000 1.086 49 D HN 0.517 nan 8.370 nan 0.000 0.481 50 L N 1.665 122.910 121.223 0.037 0.000 2.483 50 L HA 0.205 4.543 4.340 -0.003 0.000 0.276 50 L C -1.644 175.280 176.870 0.091 0.000 1.213 50 L CA -1.142 53.771 54.840 0.122 0.000 0.843 50 L CB 0.072 42.322 42.059 0.318 0.000 1.107 50 L HN 0.030 nan 8.230 nan 0.000 0.487 51 P HA 0.113 nan 4.420 nan 0.000 0.271 51 P C -1.211 176.040 177.300 -0.083 0.000 1.218 51 P CA -0.228 62.846 63.100 -0.044 0.000 0.780 51 P CB 0.708 32.364 31.700 -0.073 0.000 0.901 52 E N 0.808 120.957 120.200 -0.084 0.000 2.199 52 E HA 0.537 4.886 4.350 -0.003 0.000 0.269 52 E C -0.661 175.845 176.600 -0.156 0.000 0.899 52 E CA -0.629 55.710 56.400 -0.101 0.000 0.772 52 E CB 1.748 31.421 29.700 -0.046 0.000 1.155 52 E HN 0.341 nan 8.360 nan 0.000 0.408 53 T N 1.715 116.123 114.554 -0.244 0.000 2.933 53 T HA 0.264 4.612 4.350 -0.003 0.000 0.305 53 T C -0.796 173.820 174.700 -0.141 0.000 1.092 53 T CA -0.876 61.104 62.100 -0.200 0.000 1.008 53 T CB 1.756 70.410 68.868 -0.356 0.000 1.102 53 T HN 0.235 nan 8.240 nan 0.000 0.469 54 K N 2.826 123.208 120.400 -0.031 0.000 2.258 54 K HA 0.457 4.776 4.320 -0.003 0.000 0.284 54 K C -0.181 176.467 176.600 0.079 0.000 1.051 54 K CA -0.593 55.695 56.287 0.001 0.000 0.923 54 K CB 0.427 32.936 32.500 0.015 0.000 1.046 54 K HN 0.503 nan 8.250 nan 0.000 0.474 55 L N 2.457 123.714 121.223 0.056 0.000 2.461 55 L HA 0.070 4.408 4.340 -0.003 0.000 0.272 55 L C 0.513 177.475 176.870 0.154 0.000 1.197 55 L CA 0.088 55.024 54.840 0.160 0.000 0.836 55 L CB 1.098 43.210 42.059 0.089 0.000 1.105 55 L HN 0.619 nan 8.230 nan 0.000 0.477 56 S N -0.012 115.806 115.700 0.195 0.000 2.526 56 S HA 0.390 4.859 4.470 -0.003 0.000 0.293 56 S C 0.526 175.146 174.600 0.033 0.000 1.092 56 S CA -0.273 57.949 58.200 0.036 0.000 0.980 56 S CB 1.870 65.001 63.200 -0.115 0.000 1.048 56 S HN 0.668 nan 8.310 nan 0.000 0.483 57 S N 2.923 118.633 115.700 0.016 0.000 2.492 57 S HA 0.163 4.631 4.470 -0.003 0.000 0.218 57 S C 1.315 175.916 174.600 0.003 0.000 1.016 57 S CA 0.009 58.226 58.200 0.028 0.000 0.916 57 S CB -0.433 62.785 63.200 0.031 0.000 0.791 57 S HN 0.800 nan 8.310 nan 0.000 0.513 58 E N 1.731 121.914 120.200 -0.028 0.000 2.070 58 E HA -0.155 4.193 4.350 -0.003 0.000 0.197 58 E C 1.891 178.461 176.600 -0.050 0.000 1.004 58 E CA 1.777 58.152 56.400 -0.041 0.000 0.805 58 E CB -0.386 29.275 29.700 -0.066 0.000 0.744 58 E HN 0.857 nan 8.360 nan 0.000 0.451 59 I N -1.996 118.518 120.570 -0.095 0.000 3.564 59 I HA -0.034 4.134 4.170 -0.003 0.000 0.294 59 I C 1.169 177.322 176.117 0.060 0.000 1.289 59 I CA 0.693 61.946 61.300 -0.079 0.000 1.325 59 I CB 0.015 37.890 38.000 -0.208 0.000 1.039 59 I HN -0.150 nan 8.210 nan 0.000 0.474 60 K N 1.264 121.708 120.400 0.073 0.000 2.444 60 K HA 0.164 4.482 4.320 -0.003 0.000 0.193 60 K C 0.151 176.790 176.600 0.064 0.000 1.024 60 K CA -0.010 56.354 56.287 0.129 0.000 1.077 60 K CB 0.041 32.633 32.500 0.154 0.000 0.833 60 K HN 0.529 nan 8.250 nan 0.000 0.517 61 Q N 1.097 120.916 119.800 0.032 0.000 2.337 61 Q HA 0.157 4.495 4.340 -0.003 0.000 0.270 61 Q C -0.208 175.802 176.000 0.017 0.000 1.002 61 Q CA -0.014 55.801 55.803 0.022 0.000 0.888 61 Q CB 0.876 29.620 28.738 0.009 0.000 1.222 61 Q HN 0.174 nan 8.270 nan 0.000 0.400 62 I N 3.295 123.879 120.570 0.023 0.000 2.471 62 I HA 0.028 4.197 4.170 -0.003 0.000 0.286 62 I C 0.044 176.182 176.117 0.036 0.000 1.079 62 I CA 0.005 61.320 61.300 0.025 0.000 1.398 62 I CB 0.320 38.339 38.000 0.031 0.000 1.403 62 I HN 0.409 nan 8.210 nan 0.000 0.530 63 M N 7.417 127.049 119.600 0.053 0.000 2.573 63 M HA 0.511 4.989 4.480 -0.003 0.000 0.309 63 M C -2.245 174.128 176.300 0.121 0.000 1.202 63 M CA -2.673 52.685 55.300 0.098 0.000 0.975 63 M CB 0.144 32.821 32.600 0.128 0.000 1.600 63 M HN 0.141 nan 8.290 nan 0.000 0.479 64 P HA 0.066 nan 4.420 nan 0.000 0.270 64 P C -0.208 177.142 177.300 0.084 0.000 1.227 64 P CA 0.136 63.222 63.100 -0.023 0.000 0.788 64 P CB 0.283 31.805 31.700 -0.297 0.000 0.926 65 D N -2.339 118.075 120.400 0.022 0.000 2.398 65 D HA 0.059 4.697 4.640 -0.003 0.000 0.210 65 D C -0.414 175.934 176.300 0.080 0.000 1.094 65 D CA 0.136 54.210 54.000 0.124 0.000 0.839 65 D CB -0.214 40.659 40.800 0.121 0.000 0.963 65 D HN 0.115 nan 8.370 nan 0.000 0.506 66 T N -0.196 114.255 114.554 -0.172 0.000 2.921 66 T HA 0.482 4.830 4.350 -0.003 0.000 0.297 66 T C -1.507 172.927 174.700 -0.443 0.000 1.013 66 T CA -0.514 61.515 62.100 -0.119 0.000 0.990 66 T CB 1.394 70.234 68.868 -0.045 0.000 1.023 66 T HN -0.040 nan 8.240 nan 0.000 0.447 67 Y N 1.563 121.900 120.300 0.062 0.000 2.504 67 Y HA 0.680 5.228 4.550 -0.002 0.000 0.344 67 Y C -0.901 175.023 175.900 0.039 0.000 1.023 67 Y CA -1.232 56.907 58.100 0.065 0.000 1.020 67 Y CB 1.460 39.972 38.460 0.086 0.000 1.282 67 Y HN 0.379 nan 8.280 nan 0.000 0.454 68 L N 1.202 122.518 121.223 0.156 0.000 2.333 68 L HA 0.775 5.113 4.340 -0.003 0.000 0.269 68 L C 0.742 177.658 176.870 0.078 0.000 1.010 68 L CA -0.251 54.646 54.840 0.095 0.000 0.818 68 L CB 1.912 44.006 42.059 0.059 0.000 1.306 68 L HN 0.842 nan 8.230 nan 0.000 0.430 69 G N 2.034 110.863 108.800 0.048 0.000 2.198 69 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.260 69 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.260 69 G C 0.016 174.913 174.900 -0.005 0.000 1.025 69 G CA -0.324 44.791 45.100 0.026 0.000 0.769 69 G HN 0.281 nan 8.290 nan 0.000 0.507 70 I N 0.440 120.986 120.570 -0.040 0.000 2.337 70 I HA 0.206 4.375 4.170 -0.003 0.000 0.291 70 I C 1.498 177.564 176.117 -0.084 0.000 1.046 70 I CA -0.327 60.888 61.300 -0.143 0.000 1.324 70 I CB 1.017 38.807 38.000 -0.350 0.000 1.409 70 I HN 0.130 nan 8.210 nan 0.000 0.494 71 K N 5.111 125.468 120.400 -0.073 0.000 2.097 71 K HA -0.090 4.229 4.320 -0.003 0.000 0.205 71 K C 0.412 176.987 176.600 -0.041 0.000 1.050 71 K CA 1.201 57.460 56.287 -0.047 0.000 0.938 71 K CB 0.179 32.649 32.500 -0.050 0.000 0.718 71 K HN 0.587 nan 8.250 nan 0.000 0.442 72 K N -0.165 120.199 120.400 -0.061 0.000 2.501 72 K HA 0.424 4.743 4.320 -0.003 0.000 0.252 72 K C -1.321 175.353 176.600 0.123 0.000 0.934 72 K CA -0.809 55.473 56.287 -0.009 0.000 0.797 72 K CB 2.349 34.771 32.500 -0.130 0.000 1.270 72 K HN -0.260 nan 8.250 nan 0.000 0.431 73 V N 2.273 122.330 119.914 0.238 0.000 2.789 73 V HA 0.513 4.632 4.120 -0.003 0.000 0.311 73 V C -0.665 175.607 176.094 0.297 0.000 1.073 73 V CA -0.843 61.637 62.300 0.299 0.000 0.921 73 V CB 1.903 33.830 31.823 0.173 0.000 1.009 73 V HN 0.711 nan 8.190 nan 0.000 0.426 74 V N 0.933 120.967 119.914 0.200 0.000 2.680 74 V HA 1.060 5.178 4.120 -0.003 0.000 0.309 74 V C -0.145 175.963 176.094 0.023 0.000 1.052 74 V CA -0.702 61.598 62.300 0.001 0.000 0.908 74 V CB 1.485 33.124 31.823 -0.306 0.000 1.001 74 V HN 1.259 nan 8.190 nan 0.000 0.431 75 A N 5.296 128.144 122.820 0.048 0.000 2.435 75 A HA 1.031 5.350 4.320 -0.003 0.000 0.304 75 A C -0.740 176.876 177.584 0.054 0.000 1.064 75 A CA -0.595 51.489 52.037 0.078 0.000 0.727 75 A CB 1.820 20.945 19.000 0.208 0.000 1.284 75 A HN 2.169 nan 8.150 nan 0.000 0.415 76 L N -1.546 119.708 121.223 0.051 0.000 2.892 76 L HA 0.978 5.317 4.340 -0.003 0.000 0.269 76 L C -0.715 176.178 176.870 0.040 0.000 1.058 76 L CA -0.619 54.244 54.840 0.038 0.000 0.923 76 L CB 1.347 43.419 42.059 0.020 0.000 1.518 76 L HN 0.909 nan 8.230 nan 0.000 0.402 77 S N -1.250 114.465 115.700 0.025 0.000 2.615 77 S HA 0.460 4.928 4.470 -0.003 0.000 0.268 77 S C -1.655 172.938 174.600 -0.012 0.000 1.146 77 S CA 0.224 58.438 58.200 0.023 0.000 0.818 77 S CB 1.506 64.738 63.200 0.053 0.000 1.111 77 S HN 1.020 nan 8.310 nan 0.000 0.465 78 D N 0.537 120.902 120.400 -0.059 0.000 2.699 78 D HA -0.136 4.503 4.640 -0.003 0.000 0.239 78 D C 0.829 177.036 176.300 -0.155 0.000 1.136 78 D CA 0.801 54.692 54.000 -0.182 0.000 0.668 78 D CB -1.422 39.390 40.800 0.020 0.000 1.060 78 D HN 0.251 nan 8.370 nan 0.000 0.429 79 V N 0.055 119.873 119.914 -0.159 0.000 2.490 79 V HA -0.237 3.881 4.120 -0.003 0.000 0.250 79 V C 1.297 177.387 176.094 -0.007 0.000 1.061 79 V CA 1.673 63.936 62.300 -0.062 0.000 1.064 79 V CB -0.421 31.381 31.823 -0.035 0.000 0.670 79 V HN 0.677 nan 8.190 nan 0.000 0.461 80 H N -0.533 118.512 119.070 -0.041 0.000 2.692 80 H HA -0.195 4.360 4.556 -0.003 0.000 0.316 80 H C 1.525 176.856 175.328 0.004 0.000 1.176 80 H CA 1.089 57.110 56.048 -0.045 0.000 1.142 80 H CB -1.528 28.187 29.762 -0.077 0.000 1.475 80 H HN 0.716 nan 8.280 nan 0.000 0.423 81 G N 0.574 109.413 108.800 0.065 0.000 2.153 81 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.252 81 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.252 81 G C 0.296 175.210 174.900 0.023 0.000 0.994 81 G CA 0.428 45.559 45.100 0.053 0.000 0.698 81 G HN 0.459 nan 8.290 nan 0.000 0.521 82 Q N -0.464 119.362 119.800 0.043 0.000 2.771 82 Q HA 0.343 4.682 4.340 -0.003 0.000 0.239 82 Q C 0.864 176.880 176.000 0.027 0.000 1.231 82 Q CA -0.675 55.148 55.803 0.032 0.000 1.056 82 Q CB 0.215 28.983 28.738 0.051 0.000 1.284 82 Q HN 0.681 nan 8.270 nan 0.000 0.558 83 Y N 2.731 122.966 120.300 -0.108 0.000 2.145 83 Y HA -0.264 4.285 4.550 -0.003 0.000 0.286 83 Y C 1.127 176.958 175.900 -0.114 0.000 1.145 83 Y CA 1.949 59.978 58.100 -0.119 0.000 1.148 83 Y CB 0.569 38.956 38.460 -0.123 0.000 0.981 83 Y HN 0.364 nan 8.280 nan 0.000 0.507 84 D N -0.269 120.040 120.400 -0.150 0.000 2.123 84 D HA -0.191 4.447 4.640 -0.003 0.000 0.196 84 D C 2.361 178.564 176.300 -0.160 0.000 0.992 84 D CA 1.733 55.609 54.000 -0.207 0.000 0.833 84 D CB -0.517 40.276 40.800 -0.012 0.000 0.954 84 D HN 0.341 nan 8.370 nan 0.000 0.455 85 V N 1.187 121.069 119.914 -0.052 0.000 2.358 85 V HA -0.204 3.914 4.120 -0.003 0.000 0.246 85 V C 2.493 178.598 176.094 0.019 0.000 1.047 85 V CA 1.006 63.332 62.300 0.043 0.000 1.035 85 V CB -0.500 31.308 31.823 -0.025 0.000 0.658 85 V HN 0.117 nan 8.190 nan 0.000 0.452 86 L N -0.193 120.971 121.223 -0.098 0.000 2.012 86 L HA -0.180 4.158 4.340 -0.003 0.000 0.210 86 L C 2.221 178.956 176.870 -0.225 0.000 1.073 86 L CA 2.029 56.798 54.840 -0.119 0.000 0.748 86 L CB -0.686 41.306 42.059 -0.113 0.000 0.891 86 L HN 0.266 nan 8.230 nan 0.000 0.431 87 L N -1.018 119.913 121.223 -0.488 0.000 2.017 87 L HA -0.188 4.151 4.340 -0.003 0.000 0.208 87 L C 2.384 179.084 176.870 -0.284 0.000 1.073 87 L CA 2.405 56.919 54.840 -0.543 0.000 0.745 87 L CB -0.916 40.645 42.059 -0.830 0.000 0.894 87 L HN 0.348 nan 8.230 nan 0.000 0.432 88 T N -0.283 114.141 114.554 -0.217 0.000 2.720 88 T HA -0.206 4.142 4.350 -0.003 0.000 0.268 88 T C 1.766 176.333 174.700 -0.222 0.000 1.037 88 T CA 1.700 63.675 62.100 -0.208 0.000 1.144 88 T CB -0.404 68.347 68.868 -0.193 0.000 0.864 88 T HN 0.297 nan 8.240 nan 0.000 0.444 89 L N 0.990 122.178 121.223 -0.057 0.000 2.017 89 L HA 0.027 4.365 4.340 -0.003 0.000 0.208 89 L C 2.110 178.940 176.870 -0.068 0.000 1.073 89 L CA 1.669 56.506 54.840 -0.005 0.000 0.745 89 L CB -0.712 41.441 42.059 0.157 0.000 0.894 89 L HN 0.255 nan 8.230 nan 0.000 0.432 90 L N -0.934 120.248 121.223 -0.068 0.000 2.141 90 L HA -0.178 4.161 4.340 -0.003 0.000 0.209 90 L C 2.556 179.378 176.870 -0.079 0.000 1.094 90 L CA 1.193 55.995 54.840 -0.063 0.000 0.763 90 L CB -0.548 41.518 42.059 0.011 0.000 0.908 90 L HN 0.259 nan 8.230 nan 0.000 0.437 91 K N -0.062 120.279 120.400 -0.098 0.000 2.025 91 K HA -0.127 4.191 4.320 -0.003 0.000 0.207 91 K C 2.175 178.712 176.600 -0.104 0.000 1.049 91 K CA 1.000 57.231 56.287 -0.094 0.000 0.933 91 K CB -0.003 32.431 32.500 -0.110 0.000 0.714 91 K HN 0.070 nan 8.250 nan 0.000 0.438 92 K N 0.679 120.993 120.400 -0.142 0.000 2.148 92 K HA -0.091 4.228 4.320 -0.003 0.000 0.204 92 K C 1.816 178.357 176.600 -0.099 0.000 1.050 92 K CA 1.112 57.315 56.287 -0.141 0.000 0.942 92 K CB 0.097 32.469 32.500 -0.214 0.000 0.724 92 K HN 0.196 nan 8.250 nan 0.000 0.446 93 Q N 0.514 120.259 119.800 -0.093 0.000 2.360 93 Q HA 0.062 4.400 4.340 -0.003 0.000 0.202 93 Q C -0.209 175.744 176.000 -0.079 0.000 0.915 93 Q CA 0.063 55.819 55.803 -0.078 0.000 0.943 93 Q CB 0.464 29.152 28.738 -0.084 0.000 1.064 93 Q HN 0.224 nan 8.270 nan 0.000 0.511 94 K N 0.218 120.573 120.400 -0.076 0.000 3.129 94 K HA -0.167 4.151 4.320 -0.003 0.000 0.273 94 K C 0.618 177.169 176.600 -0.082 0.000 1.123 94 K CA 0.337 56.589 56.287 -0.060 0.000 0.800 94 K CB -1.173 31.308 32.500 -0.032 0.000 1.238 94 K HN 0.172 nan 8.250 nan 0.000 0.492 95 I N 0.280 120.759 120.570 -0.151 0.000 2.716 95 I HA -0.002 4.167 4.170 -0.003 0.000 0.259 95 I C 1.551 177.538 176.117 -0.217 0.000 1.172 95 I CA 1.133 62.261 61.300 -0.286 0.000 1.478 95 I CB -0.616 37.146 38.000 -0.395 0.000 1.104 95 I HN 0.289 nan 8.210 nan 0.000 0.439 96 I N -1.067 119.457 120.570 -0.077 0.000 2.957 96 I HA 0.514 4.683 4.170 -0.003 0.000 0.310 96 I C -0.491 175.630 176.117 0.006 0.000 1.063 96 I CA -1.032 60.275 61.300 0.012 0.000 1.033 96 I CB 2.033 40.115 38.000 0.138 0.000 1.230 96 I HN -0.115 nan 8.210 nan 0.000 0.447 97 D N 1.470 121.893 120.400 0.038 0.000 2.511 97 D HA 0.177 4.815 4.640 -0.003 0.000 0.276 97 D C 1.070 177.386 176.300 0.028 0.000 1.220 97 D CA -0.087 53.928 54.000 0.026 0.000 1.077 97 D CB 0.654 41.475 40.800 0.035 0.000 1.126 97 D HN 0.646 nan 8.370 nan 0.000 0.583 98 S N -1.577 114.134 115.700 0.019 0.000 2.507 98 S HA -0.115 4.353 4.470 -0.003 0.000 0.235 98 S C 0.679 175.295 174.600 0.027 0.000 0.988 98 S CA 0.573 58.781 58.200 0.013 0.000 0.944 98 S CB -0.319 62.885 63.200 0.006 0.000 0.762 98 S HN 0.446 nan 8.310 nan 0.000 0.526 99 D N 1.037 121.464 120.400 0.045 0.000 2.349 99 D HA 0.255 4.894 4.640 -0.003 0.000 0.214 99 D C 1.401 177.756 176.300 0.091 0.000 1.063 99 D CA 0.749 54.784 54.000 0.059 0.000 0.847 99 D CB 0.277 41.112 40.800 0.058 0.000 0.933 99 D HN 0.593 nan 8.370 nan 0.000 0.513 100 G N 1.125 109.987 108.800 0.103 0.000 2.141 100 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.242 100 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.242 100 G C 0.181 175.236 174.900 0.259 0.000 0.982 100 G CA -0.377 44.827 45.100 0.173 0.000 0.662 100 G HN 0.185 nan 8.290 nan 0.000 0.527 101 N N -0.439 118.375 118.700 0.190 0.000 2.472 101 N HA 0.322 5.060 4.740 -0.003 0.000 0.289 101 N C 0.231 175.882 175.510 0.235 0.000 1.156 101 N CA -0.673 52.499 53.050 0.203 0.000 0.940 101 N CB 0.863 39.442 38.487 0.153 0.000 1.200 101 N HN 0.291 nan 8.380 nan 0.000 0.511 102 W N 1.292 122.619 121.300 0.045 0.000 2.409 102 W HA 0.029 4.688 4.660 -0.002 0.000 0.338 102 W C -0.349 176.215 176.519 0.075 0.000 1.273 102 W CA 0.173 57.548 57.345 0.051 0.000 1.299 102 W CB 0.239 29.711 29.460 0.020 0.000 1.192 102 W HN 0.516 nan 8.180 nan 0.000 0.565 103 A N 6.142 128.787 122.820 -0.291 0.000 2.624 103 A HA 0.134 4.452 4.320 -0.003 0.000 0.287 103 A C 0.073 177.454 177.584 -0.339 0.000 1.087 103 A CA -0.410 51.503 52.037 -0.207 0.000 0.964 103 A CB -0.423 18.528 19.000 -0.082 0.000 1.231 103 A HN 0.555 nan 8.150 nan 0.000 0.551 104 F N 0.899 120.166 119.950 -1.139 0.000 2.641 104 F HA 0.419 4.944 4.527 -0.003 0.000 0.302 104 F C 1.450 177.053 175.800 -0.328 0.000 1.098 104 F CA 0.236 57.716 58.000 -0.866 0.000 1.318 104 F CB -0.093 38.111 39.000 -1.327 0.000 1.035 104 F HN 0.469 nan 8.300 nan 0.000 0.551 105 G N 1.182 109.942 108.800 -0.068 0.000 2.583 105 G HA2 -0.377 3.582 3.960 -0.003 0.000 0.292 105 G HA3 -0.377 3.582 3.960 -0.003 0.000 0.292 105 G C 0.873 175.948 174.900 0.292 0.000 1.203 105 G CA 0.451 45.619 45.100 0.113 0.000 0.987 105 G HN 0.402 nan 8.290 nan 0.000 0.554 106 E N 1.567 121.827 120.200 0.100 0.000 2.476 106 E HA 0.352 4.700 4.350 -0.003 0.000 0.191 106 E C 1.564 178.264 176.600 0.167 0.000 1.064 106 E CA 0.123 56.606 56.400 0.139 0.000 0.866 106 E CB 0.040 29.783 29.700 0.070 0.000 0.952 106 E HN 0.731 nan 8.360 nan 0.000 0.492 107 G N 0.374 109.169 108.800 -0.008 0.000 2.664 107 G HA2 0.002 3.961 3.960 -0.003 0.000 0.242 107 G HA3 0.002 3.961 3.960 -0.003 0.000 0.242 107 G C -0.559 174.726 174.900 0.642 0.000 1.225 107 G CA -0.317 44.760 45.100 -0.038 0.000 0.849 107 G HN 0.272 nan 8.290 nan 0.000 0.581 108 H N -0.187 119.114 119.070 0.385 0.000 2.469 108 H HA 0.348 4.902 4.556 -0.003 0.000 0.342 108 H C -0.189 175.395 175.328 0.428 0.000 1.115 108 H CA -0.659 55.602 56.048 0.355 0.000 1.204 108 H CB 2.069 31.938 29.762 0.180 0.000 1.492 108 H HN 0.399 nan 8.280 nan 0.000 0.499 109 M N 3.762 123.629 119.600 0.443 0.000 2.268 109 M HA 0.351 4.829 4.480 -0.003 0.000 0.344 109 M C -1.590 174.795 176.300 0.141 0.000 1.106 109 M CA -0.877 54.568 55.300 0.243 0.000 1.010 109 M CB 0.919 33.675 32.600 0.259 0.000 1.649 109 M HN 0.280 nan 8.290 nan 0.000 0.443 110 V N 6.659 126.587 119.914 0.023 0.000 2.350 110 V HA 0.375 4.494 4.120 -0.003 0.000 0.285 110 V C -0.397 175.692 176.094 -0.009 0.000 1.014 110 V CA -0.518 61.741 62.300 -0.070 0.000 0.831 110 V CB 1.316 32.891 31.823 -0.413 0.000 1.000 110 V HN 0.983 nan 8.190 nan 0.000 0.433 111 M N 5.240 124.843 119.600 0.005 0.000 2.055 111 M HA 0.286 4.765 4.480 -0.003 0.000 0.347 111 M C 0.709 177.010 176.300 0.001 0.000 1.123 111 M CA -0.362 54.945 55.300 0.011 0.000 1.035 111 M CB 1.097 33.703 32.600 0.010 0.000 1.484 111 M HN 0.754 nan 8.290 nan 0.000 0.428 112 T N 1.654 116.234 114.554 0.043 0.000 3.624 112 T HA 0.556 4.905 4.350 -0.003 0.000 0.231 112 T C 0.629 175.400 174.700 0.118 0.000 0.865 112 T CA 0.142 62.288 62.100 0.077 0.000 0.926 112 T CB -1.056 67.889 68.868 0.129 0.000 1.189 112 T HN 1.068 nan 8.240 nan 0.000 0.640 113 G N 1.123 109.907 108.800 -0.027 0.000 2.661 113 G HA2 0.120 4.079 3.960 -0.003 0.000 0.685 113 G HA3 0.120 4.079 3.960 -0.003 0.000 0.685 113 G C -0.584 174.183 174.900 -0.220 0.000 1.298 113 G CA -0.442 44.546 45.100 -0.186 0.000 0.855 113 G HN 0.497 nan 8.290 nan 0.000 0.560 114 D N -1.393 118.801 120.400 -0.344 0.000 2.737 114 D HA -0.152 4.486 4.640 -0.003 0.000 0.243 114 D C 1.585 177.608 176.300 -0.463 0.000 1.109 114 D CA 1.183 54.937 54.000 -0.410 0.000 0.702 114 D CB -1.196 39.301 40.800 -0.506 0.000 1.068 114 D HN 0.736 nan 8.370 nan 0.000 0.432 115 I N -0.884 119.536 120.570 -0.250 0.000 2.202 115 I HA -0.168 4.000 4.170 -0.003 0.000 0.242 115 I C 1.497 177.478 176.117 -0.227 0.000 1.091 115 I CA 0.801 61.949 61.300 -0.253 0.000 1.368 115 I CB -0.054 37.768 38.000 -0.297 0.000 1.058 115 I HN 0.048 nan 8.210 nan 0.000 0.410 116 F N 1.793 121.677 119.950 -0.109 0.000 2.490 116 F HA 0.110 4.635 4.527 -0.002 0.000 0.336 116 F C 0.384 176.258 175.800 0.123 0.000 1.178 116 F CA 0.196 58.197 58.000 0.001 0.000 1.301 116 F CB 0.183 39.198 39.000 0.024 0.000 1.175 116 F HN 0.085 nan 8.300 nan 0.000 0.593 117 D N 0.304 120.939 120.400 0.392 0.000 10.694 117 D HA -0.166 4.472 4.640 -0.003 0.000 0.343 117 D C 0.506 176.944 176.300 0.231 0.000 3.140 117 D CA 0.438 54.633 54.000 0.326 0.000 2.670 117 D CB -0.064 40.949 40.800 0.354 0.000 1.232 117 D HN 0.756 nan 8.370 nan 0.000 0.946 118 R N -1.536 119.081 120.500 0.195 0.000 1.680 118 R HA -0.214 4.124 4.340 -0.003 0.000 0.092 118 R C 1.165 177.642 176.300 0.295 0.000 0.930 118 R CA 2.142 58.332 56.100 0.150 0.000 1.943 118 R CB -1.781 28.486 30.300 -0.056 0.000 0.490 118 R HN 0.629 nan 8.270 nan 0.000 0.707 119 G N 0.257 109.230 108.800 0.288 0.000 2.547 119 G HA2 0.349 4.307 3.960 -0.003 0.000 0.291 119 G HA3 0.349 4.307 3.960 -0.003 0.000 0.291 119 G C 0.419 175.487 174.900 0.280 0.000 1.211 119 G CA 0.220 45.510 45.100 0.317 0.000 0.950 119 G HN 0.580 nan 8.290 nan 0.000 0.504 120 H N -2.058 117.013 119.070 0.000 0.000 2.586 120 H HA 0.169 4.723 4.556 -0.003 0.000 0.273 120 H C 0.262 175.606 175.328 0.027 0.000 0.997 120 H CA 0.031 55.938 56.048 -0.236 0.000 1.177 120 H CB 0.485 30.019 29.762 -0.381 0.000 1.471 120 H HN 0.530 nan 8.280 nan 0.000 0.538 121 Q N 1.258 120.915 119.800 -0.237 0.000 2.217 121 Q HA 0.255 4.594 4.340 -0.003 0.000 0.340 121 Q C 0.768 176.767 176.000 -0.002 0.000 0.893 121 Q CA -0.204 55.513 55.803 -0.143 0.000 1.142 121 Q CB 1.704 30.285 28.738 -0.262 0.000 1.288 121 Q HN 0.056 nan 8.270 nan 0.000 0.426 122 V N 0.570 120.551 119.914 0.112 0.000 2.261 122 V HA -0.288 3.831 4.120 -0.003 0.000 0.246 122 V C 1.781 177.805 176.094 -0.116 0.000 1.047 122 V CA 1.863 64.136 62.300 -0.045 0.000 1.015 122 V CB -0.228 31.542 31.823 -0.089 0.000 0.642 122 V HN 0.586 nan 8.190 nan 0.000 0.446 123 N N -0.058 118.626 118.700 -0.028 0.000 2.244 123 N HA -0.153 4.585 4.740 -0.003 0.000 0.183 123 N C 1.822 177.332 175.510 0.001 0.000 1.016 123 N CA 1.202 54.224 53.050 -0.046 0.000 0.866 123 N CB -0.172 38.313 38.487 -0.004 0.000 0.980 123 N HN 0.543 nan 8.380 nan 0.000 0.430 124 E N 0.624 120.782 120.200 -0.070 0.000 2.058 124 E HA -0.093 4.255 4.350 -0.003 0.000 0.194 124 E C 2.154 178.646 176.600 -0.180 0.000 0.997 124 E CA 0.649 56.875 56.400 -0.290 0.000 0.801 124 E CB -0.418 28.903 29.700 -0.631 0.000 0.746 124 E HN 0.067 nan 8.360 nan 0.000 0.450 125 V N 0.780 120.682 119.914 -0.020 0.000 2.295 125 V HA -0.254 3.865 4.120 -0.003 0.000 0.246 125 V C 2.279 178.448 176.094 0.126 0.000 1.049 125 V CA 1.580 63.977 62.300 0.162 0.000 1.024 125 V CB -0.553 31.322 31.823 0.085 0.000 0.648 125 V HN 0.222 nan 8.190 nan 0.000 0.447 126 L N -1.709 119.469 121.223 -0.075 0.000 2.017 126 L HA -0.203 4.135 4.340 -0.003 0.000 0.208 126 L C 2.445 179.189 176.870 -0.210 0.000 1.073 126 L CA 2.168 56.913 54.840 -0.158 0.000 0.745 126 L CB -0.529 41.288 42.059 -0.403 0.000 0.894 126 L HN 0.373 nan 8.230 nan 0.000 0.432 127 W N -1.110 120.130 121.300 -0.098 0.000 2.402 127 W HA -0.192 4.466 4.660 -0.003 0.000 0.286 127 W C 2.444 178.951 176.519 -0.021 0.000 1.221 127 W CA 0.312 57.555 57.345 -0.170 0.000 1.257 127 W CB -0.327 29.005 29.460 -0.212 0.000 1.120 127 W HN 0.052 nan 8.180 nan 0.000 0.551 128 F N 0.654 120.693 119.950 0.149 0.000 2.102 128 F HA -0.273 4.252 4.527 -0.003 0.000 0.298 128 F C 2.189 178.091 175.800 0.170 0.000 1.105 128 F CA 1.687 59.796 58.000 0.182 0.000 1.239 128 F CB -0.481 38.694 39.000 0.290 0.000 0.991 128 F HN -0.265 nan 8.300 nan 0.000 0.474 129 M N -0.845 118.799 119.600 0.074 0.000 2.229 129 M HA -0.186 4.292 4.480 -0.003 0.000 0.264 129 M C 2.096 178.415 176.300 0.033 0.000 1.063 129 M CA 1.325 56.641 55.300 0.028 0.000 1.114 129 M CB -1.736 31.029 32.600 0.274 0.000 1.387 129 M HN 0.394 nan 8.290 nan 0.000 0.420 130 Y N 1.394 121.489 120.300 -0.342 0.000 2.114 130 Y HA -0.289 4.259 4.550 -0.003 0.000 0.284 130 Y C 2.693 178.396 175.900 -0.328 0.000 1.143 130 Y CA 2.462 60.142 58.100 -0.700 0.000 1.135 130 Y CB -0.516 37.294 38.460 -1.084 0.000 0.980 130 Y HN 0.359 nan 8.280 nan 0.000 0.499 131 Q N -0.031 119.798 119.800 0.049 0.000 2.084 131 Q HA -0.196 4.143 4.340 -0.003 0.000 0.202 131 Q C 2.232 178.132 176.000 -0.166 0.000 0.978 131 Q CA 2.042 57.837 55.803 -0.013 0.000 0.844 131 Q CB -0.320 28.444 28.738 0.043 0.000 0.898 131 Q HN 0.628 nan 8.270 nan 0.000 0.426 132 L N 0.734 121.787 121.223 -0.283 0.000 2.083 132 L HA -0.198 4.140 4.340 -0.003 0.000 0.209 132 L C 2.341 179.017 176.870 -0.324 0.000 1.083 132 L CA 1.325 55.992 54.840 -0.288 0.000 0.752 132 L CB -0.566 41.274 42.059 -0.365 0.000 0.899 132 L HN 0.409 nan 8.230 nan 0.000 0.433 133 D N -0.063 120.177 120.400 -0.267 0.000 2.106 133 D HA -0.279 4.360 4.640 -0.003 0.000 0.191 133 D C 2.104 178.190 176.300 -0.356 0.000 0.997 133 D CA 1.593 55.422 54.000 -0.285 0.000 0.834 133 D CB 0.106 40.854 40.800 -0.087 0.000 0.956 133 D HN 0.165 nan 8.370 nan 0.000 0.448 134 Q N 0.306 119.914 119.800 -0.319 0.000 2.050 134 Q HA -0.128 4.211 4.340 -0.003 0.000 0.202 134 Q C 2.281 178.118 176.000 -0.271 0.000 0.980 134 Q CA 1.723 57.362 55.803 -0.273 0.000 0.840 134 Q CB -0.279 28.327 28.738 -0.221 0.000 0.898 134 Q HN 0.414 nan 8.270 nan 0.000 0.424 135 Q N -0.696 118.944 119.800 -0.266 0.000 2.124 135 Q HA -0.110 4.228 4.340 -0.003 0.000 0.202 135 Q C 2.051 177.737 176.000 -0.522 0.000 0.977 135 Q CA 1.318 56.977 55.803 -0.240 0.000 0.850 135 Q CB -0.274 28.419 28.738 -0.076 0.000 0.901 135 Q HN 0.509 nan 8.270 nan 0.000 0.429 136 A N 1.352 123.581 122.820 -0.984 0.000 1.877 136 A HA -0.232 4.086 4.320 -0.003 0.000 0.216 136 A C 2.043 179.188 177.584 -0.730 0.000 1.186 136 A CA 1.584 52.636 52.037 -1.641 0.000 0.620 136 A CB -0.545 17.234 19.000 -2.035 0.000 0.822 136 A HN 0.244 nan 8.150 nan 0.000 0.443 137 R N -0.361 119.831 120.500 -0.513 0.000 2.083 137 R HA -0.184 4.155 4.340 -0.003 0.000 0.237 137 R C 1.406 177.583 176.300 -0.205 0.000 1.137 137 R CA 1.932 57.847 56.100 -0.309 0.000 0.951 137 R CB -0.371 29.778 30.300 -0.252 0.000 0.851 137 R HN 0.441 nan 8.270 nan 0.000 0.434 138 D N 0.020 120.306 120.400 -0.190 0.000 2.178 138 D HA -0.125 4.513 4.640 -0.003 0.000 0.201 138 D C 1.357 177.622 176.300 -0.058 0.000 0.980 138 D CA 1.444 55.384 54.000 -0.101 0.000 0.842 138 D CB -0.080 40.673 40.800 -0.078 0.000 0.948 138 D HN 0.418 nan 8.370 nan 0.000 0.472 139 A N -0.507 122.276 122.820 -0.062 0.000 2.238 139 A HA 0.406 4.724 4.320 -0.003 0.000 0.208 139 A C 1.797 179.410 177.584 0.049 0.000 1.177 139 A CA 1.067 53.136 52.037 0.054 0.000 0.804 139 A CB -0.139 18.997 19.000 0.227 0.000 0.823 139 A HN 0.243 nan 8.150 nan 0.000 0.482 140 G N -2.231 106.559 108.800 -0.017 0.000 2.157 140 G HA2 -0.059 3.900 3.960 -0.003 0.000 0.248 140 G HA3 -0.059 3.900 3.960 -0.003 0.000 0.248 140 G C 0.736 175.657 174.900 0.034 0.000 0.979 140 G CA 0.454 45.560 45.100 0.010 0.000 0.650 140 G HN 1.344 nan 8.290 nan 0.000 0.529 141 G N -1.248 107.549 108.800 -0.005 0.000 2.828 141 G HA2 0.833 4.792 3.960 -0.003 0.000 0.244 141 G HA3 0.833 4.792 3.960 -0.003 0.000 0.244 141 G C -0.393 174.284 174.900 -0.371 0.000 1.365 141 G CA -0.233 44.875 45.100 0.013 0.000 1.041 141 G HN 0.984 nan 8.290 nan 0.000 0.560 142 M N -0.663 118.600 119.600 -0.562 0.000 2.413 142 M HA 0.508 4.987 4.480 -0.003 0.000 0.287 142 M C -1.804 174.092 176.300 -0.673 0.000 1.186 142 M CA -0.573 54.230 55.300 -0.828 0.000 0.927 142 M CB 2.371 34.172 32.600 -1.332 0.000 1.715 142 M HN 0.291 nan 8.290 nan 0.000 0.478 143 V N 4.038 123.575 119.914 -0.628 0.000 2.398 143 V HA 0.433 4.551 4.120 -0.003 0.000 0.286 143 V C -0.618 175.187 176.094 -0.482 0.000 1.026 143 V CA -0.582 61.484 62.300 -0.390 0.000 0.868 143 V CB 1.389 33.060 31.823 -0.252 0.000 0.982 143 V HN 0.719 nan 8.190 nan 0.000 0.443 144 H N 5.345 124.303 119.070 -0.188 0.000 2.685 144 H HA 0.297 4.851 4.556 -0.003 0.000 0.286 144 H C -0.508 174.728 175.328 -0.155 0.000 1.102 144 H CA -0.648 55.292 56.048 -0.181 0.000 1.254 144 H CB 1.673 31.315 29.762 -0.200 0.000 1.397 144 H HN 0.394 nan 8.280 nan 0.000 0.473 145 L N 5.361 126.519 121.223 -0.107 0.000 2.261 145 L HA 0.252 4.591 4.340 -0.003 0.000 0.289 145 L C -0.734 176.031 176.870 -0.174 0.000 1.059 145 L CA -0.220 54.525 54.840 -0.159 0.000 0.816 145 L CB 0.141 42.023 42.059 -0.296 0.000 1.191 145 L HN 0.411 nan 8.230 nan 0.000 0.431 146 L N 5.122 126.269 121.223 -0.128 0.000 2.357 146 L HA 0.429 4.767 4.340 -0.003 0.000 0.273 146 L C 0.216 176.966 176.870 -0.200 0.000 1.080 146 L CA -0.799 53.957 54.840 -0.140 0.000 0.803 146 L CB 1.157 43.163 42.059 -0.087 0.000 1.174 146 L HN 0.485 nan 8.230 nan 0.000 0.443 147 M N 1.916 121.369 119.600 -0.245 0.000 2.217 147 M HA 0.212 4.691 4.480 -0.003 0.000 0.352 147 M C 0.496 176.573 176.300 -0.372 0.000 1.376 147 M CA 0.111 55.233 55.300 -0.296 0.000 1.107 147 M CB 0.348 32.758 32.600 -0.317 0.000 1.723 147 M HN 0.712 nan 8.290 nan 0.000 0.461 148 G N 2.535 111.067 108.800 -0.447 0.000 2.613 148 G HA2 0.295 4.253 3.960 -0.003 0.000 0.303 148 G HA3 0.295 4.253 3.960 -0.003 0.000 0.303 148 G C 0.855 175.381 174.900 -0.622 0.000 1.312 148 G CA -0.574 44.045 45.100 -0.801 0.000 1.036 148 G HN 0.743 nan 8.290 nan 0.000 0.513 149 N N -0.943 117.310 118.700 -0.746 0.000 2.244 149 N HA -0.167 4.572 4.740 -0.003 0.000 0.183 149 N C 1.331 176.602 175.510 -0.398 0.000 1.016 149 N CA 1.474 54.131 53.050 -0.655 0.000 0.866 149 N CB -0.531 37.087 38.487 -1.447 0.000 0.980 149 N HN 0.649 nan 8.380 nan 0.000 0.430 150 H N 0.290 119.199 119.070 -0.268 0.000 2.428 150 H HA 0.052 4.606 4.556 -0.002 0.000 0.296 150 H C 1.265 176.537 175.328 -0.093 0.000 1.062 150 H CA 1.047 57.063 56.048 -0.053 0.000 1.350 150 H CB 0.387 30.209 29.762 0.100 0.000 1.403 150 H HN 0.301 nan 8.280 nan 0.000 0.533 151 E N 1.152 121.332 120.200 -0.033 0.000 2.058 151 E HA -0.164 4.184 4.350 -0.003 0.000 0.194 151 E C 2.350 178.853 176.600 -0.161 0.000 0.997 151 E CA 1.047 57.375 56.400 -0.121 0.000 0.801 151 E CB -0.151 29.508 29.700 -0.069 0.000 0.746 151 E HN 0.530 nan 8.360 nan 0.000 0.450 152 Q N -0.465 119.274 119.800 -0.102 0.000 2.084 152 Q HA -0.109 4.229 4.340 -0.003 0.000 0.202 152 Q C 2.235 178.275 176.000 0.066 0.000 0.978 152 Q CA 1.492 57.307 55.803 0.020 0.000 0.844 152 Q CB -0.186 28.601 28.738 0.082 0.000 0.898 152 Q HN 0.321 nan 8.270 nan 0.000 0.426 153 M N -0.237 119.394 119.600 0.052 0.000 2.067 153 M HA -0.185 4.293 4.480 -0.003 0.000 0.260 153 M C 2.280 178.604 176.300 0.039 0.000 1.069 153 M CA 1.253 56.615 55.300 0.103 0.000 1.117 153 M CB -0.363 32.299 32.600 0.104 0.000 1.334 153 M HN 0.036 nan 8.290 nan 0.000 0.407 154 V N 0.432 120.302 119.914 -0.074 0.000 2.255 154 V HA -0.263 3.855 4.120 -0.003 0.000 0.247 154 V C 2.307 178.337 176.094 -0.107 0.000 1.051 154 V CA 1.673 63.892 62.300 -0.136 0.000 1.018 154 V CB -0.625 30.859 31.823 -0.566 0.000 0.641 154 V HN 0.350 nan 8.190 nan 0.000 0.445 155 L N 0.864 121.995 121.223 -0.153 0.000 2.131 155 L HA -0.035 4.304 4.340 -0.003 0.000 0.210 155 L C 2.345 179.220 176.870 0.009 0.000 1.092 155 L CA 2.179 56.983 54.840 -0.060 0.000 0.759 155 L CB -1.305 40.728 42.059 -0.043 0.000 0.903 155 L HN 0.387 nan 8.230 nan 0.000 0.435 156 G N -2.271 106.548 108.800 0.031 0.000 2.985 156 G HA2 0.319 4.278 3.960 -0.003 0.000 0.209 156 G HA3 0.319 4.278 3.960 -0.003 0.000 0.209 156 G C 1.189 176.121 174.900 0.054 0.000 1.165 156 G CA 0.479 45.608 45.100 0.049 0.000 0.776 156 G HN 0.549 nan 8.290 nan 0.000 0.541 157 G N 0.016 108.852 108.800 0.060 0.000 2.144 157 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.218 157 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.218 157 G C -0.136 174.806 174.900 0.069 0.000 0.988 157 G CA 0.161 45.300 45.100 0.066 0.000 0.659 157 G HN 0.535 nan 8.290 nan 0.000 0.522 158 D N 0.696 121.146 120.400 0.084 0.000 2.428 158 D HA 0.474 5.113 4.640 -0.003 0.000 0.221 158 D C 1.310 177.651 176.300 0.069 0.000 1.123 158 D CA -0.497 53.552 54.000 0.081 0.000 0.869 158 D CB 0.126 41.009 40.800 0.139 0.000 1.032 158 D HN 0.219 nan 8.370 nan 0.000 0.506 159 L N 3.736 124.969 121.223 0.016 0.000 2.872 159 L HA 0.303 4.641 4.340 -0.003 0.000 0.245 159 L C 2.036 178.842 176.870 -0.106 0.000 1.211 159 L CA -0.329 54.510 54.840 -0.001 0.000 1.013 159 L CB 0.183 42.259 42.059 0.027 0.000 1.326 159 L HN 0.166 nan 8.230 nan 0.000 0.525 160 R N -0.067 120.276 120.500 -0.262 0.000 2.159 160 R HA -0.139 4.199 4.340 -0.003 0.000 0.237 160 R C 0.773 176.722 176.300 -0.586 0.000 1.131 160 R CA 1.657 57.423 56.100 -0.556 0.000 0.982 160 R CB -0.100 29.596 30.300 -1.006 0.000 0.868 160 R HN 0.411 nan 8.270 nan 0.000 0.453 161 Y N -0.872 119.496 120.300 0.113 0.000 2.531 161 Y HA 0.217 4.766 4.550 -0.003 0.000 0.249 161 Y C 0.199 176.167 175.900 0.114 0.000 1.168 161 Y CA -0.731 57.450 58.100 0.136 0.000 1.226 161 Y CB 0.839 39.463 38.460 0.273 0.000 1.177 161 Y HN -0.251 nan 8.280 nan 0.000 0.527 162 V N 2.045 122.026 119.914 0.110 0.000 2.572 162 V HA -0.082 4.036 4.120 -0.003 0.000 0.291 162 V C 0.728 176.914 176.094 0.154 0.000 1.039 162 V CA -0.549 61.773 62.300 0.038 0.000 1.055 162 V CB 0.076 31.703 31.823 -0.325 0.000 0.969 162 V HN 0.342 nan 8.190 nan 0.000 0.482 163 H N 3.974 123.175 119.070 0.217 0.000 3.001 163 H HA -0.024 4.531 4.556 -0.003 0.000 0.334 163 H C 1.177 176.567 175.328 0.103 0.000 1.034 163 H CA 0.740 56.894 56.048 0.178 0.000 1.420 163 H CB 0.799 30.696 29.762 0.226 0.000 1.405 163 H HN 0.832 nan 8.280 nan 0.000 0.593 164 Q N 4.806 124.586 119.800 -0.034 0.000 2.248 164 Q HA -0.212 4.126 4.340 -0.003 0.000 0.208 164 Q C 2.194 178.248 176.000 0.091 0.000 0.984 164 Q CA 1.846 57.656 55.803 0.010 0.000 0.875 164 Q CB 0.045 28.728 28.738 -0.092 0.000 0.910 164 Q HN 0.771 nan 8.270 nan 0.000 0.433 165 R N -1.072 119.537 120.500 0.180 0.000 2.159 165 R HA -0.184 4.154 4.340 -0.003 0.000 0.237 165 R C 1.107 177.337 176.300 -0.117 0.000 1.131 165 R CA 1.716 57.809 56.100 -0.011 0.000 0.982 165 R CB -0.722 29.470 30.300 -0.180 0.000 0.868 165 R HN 0.385 nan 8.270 nan 0.000 0.453 166 Y N 1.425 121.862 120.300 0.228 0.000 2.578 166 Y HA -0.007 4.541 4.550 -0.003 0.000 0.297 166 Y C 1.289 177.296 175.900 0.179 0.000 1.176 166 Y CA 0.193 58.444 58.100 0.251 0.000 1.315 166 Y CB 0.097 38.750 38.460 0.322 0.000 1.031 166 Y HN 0.100 nan 8.280 nan 0.000 0.524 167 D N 0.138 120.653 120.400 0.190 0.000 2.219 167 D HA -0.150 4.488 4.640 -0.003 0.000 0.205 167 D C 2.045 178.405 176.300 0.100 0.000 0.970 167 D CA 0.922 54.998 54.000 0.125 0.000 0.851 167 D CB 0.017 40.861 40.800 0.072 0.000 0.943 167 D HN 0.269 nan 8.370 nan 0.000 0.488 168 I N 1.195 121.824 120.570 0.099 0.000 2.142 168 I HA -0.207 3.961 4.170 -0.003 0.000 0.240 168 I C 2.460 178.624 176.117 0.079 0.000 1.078 168 I CA 0.830 62.174 61.300 0.075 0.000 1.343 168 I CB -1.327 36.711 38.000 0.064 0.000 1.046 168 I HN -0.085 nan 8.210 nan 0.000 0.405 169 A N 1.073 123.974 122.820 0.136 0.000 1.902 169 A HA -0.221 4.098 4.320 -0.003 0.000 0.217 169 A C 2.430 179.976 177.584 -0.063 0.000 1.181 169 A CA 2.754 54.816 52.037 0.042 0.000 0.623 169 A CB -1.221 17.831 19.000 0.088 0.000 0.818 169 A HN 0.569 nan 8.150 nan 0.000 0.443 170 T N -3.356 111.213 114.554 0.025 0.000 2.867 170 T HA -0.115 4.234 4.350 -0.003 0.000 0.268 170 T C 1.793 176.475 174.700 -0.030 0.000 1.057 170 T CA 2.008 64.101 62.100 -0.012 0.000 1.136 170 T CB -0.875 68.042 68.868 0.081 0.000 0.874 170 T HN 0.321 nan 8.240 nan 0.000 0.466 171 T N 2.267 116.820 114.554 -0.003 0.000 2.701 171 T HA 0.183 4.531 4.350 -0.003 0.000 0.263 171 T C 1.909 176.590 174.700 -0.032 0.000 1.040 171 T CA 1.099 63.192 62.100 -0.011 0.000 1.147 171 T CB -0.441 68.431 68.868 0.007 0.000 0.865 171 T HN 0.276 nan 8.240 nan 0.000 0.426 172 L N 0.233 121.437 121.223 -0.031 0.000 2.109 172 L HA 0.102 4.440 4.340 -0.003 0.000 0.207 172 L C 2.124 178.943 176.870 -0.084 0.000 1.086 172 L CA 1.083 55.903 54.840 -0.034 0.000 0.760 172 L CB -0.412 41.646 42.059 -0.001 0.000 0.910 172 L HN 0.267 nan 8.230 nan 0.000 0.437 173 I N -0.662 119.811 120.570 -0.160 0.000 3.578 173 I HA -0.051 4.117 4.170 -0.003 0.000 0.295 173 I C 0.488 176.459 176.117 -0.244 0.000 1.280 173 I CA -0.028 61.090 61.300 -0.303 0.000 1.347 173 I CB -0.199 37.511 38.000 -0.483 0.000 1.051 173 I HN 0.335 nan 8.210 nan 0.000 0.460 174 N N 2.941 121.552 118.700 -0.148 0.000 2.727 174 N HA -0.222 4.517 4.740 -0.003 0.000 0.251 174 N C -0.249 175.196 175.510 -0.108 0.000 1.040 174 N CA 0.709 53.698 53.050 -0.102 0.000 0.712 174 N CB -0.497 37.942 38.487 -0.079 0.000 0.912 174 N HN 0.657 nan 8.380 nan 0.000 0.545 175 R N -1.740 118.690 120.500 -0.116 0.000 2.663 175 R HA 0.606 4.945 4.340 -0.003 0.000 0.267 175 R C -3.204 173.058 176.300 -0.062 0.000 1.038 175 R CA -1.545 54.498 56.100 -0.096 0.000 0.886 175 R CB 1.415 31.636 30.300 -0.131 0.000 1.249 175 R HN -0.076 nan 8.270 nan 0.000 0.463 176 P HA -0.010 nan 4.420 nan 0.000 0.274 176 P C -0.086 177.258 177.300 0.074 0.000 1.246 176 P CA -0.356 62.768 63.100 0.041 0.000 0.795 176 P CB 0.583 32.309 31.700 0.044 0.000 1.006 177 Y N 2.102 122.415 120.300 0.023 0.000 2.224 177 Y HA -0.282 4.266 4.550 -0.003 0.000 0.289 177 Y C 2.273 178.244 175.900 0.118 0.000 1.146 177 Y CA 2.243 60.389 58.100 0.075 0.000 1.182 177 Y CB -0.352 38.188 38.460 0.133 0.000 0.983 177 Y HN 0.370 nan 8.280 nan 0.000 0.524 178 N N -0.102 118.699 118.700 0.168 0.000 2.205 178 N HA -0.194 4.544 4.740 -0.003 0.000 0.186 178 N C 1.164 176.683 175.510 0.015 0.000 1.015 178 N CA 1.402 54.501 53.050 0.082 0.000 0.862 178 N CB -0.458 38.076 38.487 0.078 0.000 0.986 178 N HN 0.283 nan 8.380 nan 0.000 0.429 179 K N 0.614 120.999 120.400 -0.026 0.000 2.459 179 K HA 0.195 4.514 4.320 -0.003 0.000 0.193 179 K C 1.819 178.322 176.600 -0.161 0.000 1.030 179 K CA -0.016 56.230 56.287 -0.067 0.000 1.026 179 K CB 0.031 32.497 32.500 -0.057 0.000 0.809 179 K HN 0.344 nan 8.250 nan 0.000 0.504 180 L N -0.332 120.717 121.223 -0.291 0.000 2.552 180 L HA -0.046 4.293 4.340 -0.003 0.000 0.227 180 L C 0.421 176.838 176.870 -0.755 0.000 1.146 180 L CA 0.764 55.273 54.840 -0.552 0.000 0.858 180 L CB -0.104 41.474 42.059 -0.802 0.000 0.969 180 L HN 0.097 nan 8.230 nan 0.000 0.451 181 Y N -1.678 118.573 120.300 -0.083 0.000 2.721 181 Y HA 0.165 4.713 4.550 -0.003 0.000 0.251 181 Y C 1.300 177.191 175.900 -0.015 0.000 1.136 181 Y CA -0.874 57.210 58.100 -0.027 0.000 1.142 181 Y CB 0.037 38.462 38.460 -0.059 0.000 1.212 181 Y HN -0.002 nan 8.280 nan 0.000 0.565 182 S N -0.027 115.701 115.700 0.047 0.000 2.641 182 S HA 0.446 4.915 4.470 -0.003 0.000 0.261 182 S C 1.691 176.328 174.600 0.061 0.000 1.257 182 S CA -0.093 58.135 58.200 0.046 0.000 0.983 182 S CB 1.173 64.381 63.200 0.013 0.000 0.990 182 S HN 0.311 nan 8.310 nan 0.000 0.572 183 A N -0.051 122.801 122.820 0.053 0.000 2.172 183 A HA -0.007 4.311 4.320 -0.003 0.000 0.216 183 A C 1.432 179.051 177.584 0.059 0.000 1.154 183 A CA 1.141 53.215 52.037 0.061 0.000 0.701 183 A CB -0.793 18.238 19.000 0.051 0.000 0.789 183 A HN 0.820 nan 8.150 nan 0.000 0.465 184 D N 0.001 120.430 120.400 0.048 0.000 2.355 184 D HA -0.006 4.632 4.640 -0.003 0.000 0.218 184 D C 0.900 177.235 176.300 0.058 0.000 1.004 184 D CA 1.150 55.179 54.000 0.048 0.000 0.880 184 D CB -0.030 40.791 40.800 0.036 0.000 0.911 184 D HN 0.574 nan 8.370 nan 0.000 0.528 185 T N -1.696 112.896 114.554 0.063 0.000 2.902 185 T HA 0.274 4.622 4.350 -0.003 0.000 0.283 185 T C 1.108 175.868 174.700 0.099 0.000 1.009 185 T CA -0.713 61.429 62.100 0.070 0.000 1.051 185 T CB 3.013 71.904 68.868 0.038 0.000 0.999 185 T HN -0.308 nan 8.240 nan 0.000 0.474 186 E N 1.048 121.309 120.200 0.102 0.000 2.038 186 E HA -0.141 4.208 4.350 -0.003 0.000 0.195 186 E C 1.747 178.427 176.600 0.132 0.000 1.000 186 E CA 1.456 57.930 56.400 0.123 0.000 0.803 186 E CB -0.382 29.397 29.700 0.131 0.000 0.750 186 E HN 0.695 nan 8.360 nan 0.000 0.448 187 I N 0.465 121.055 120.570 0.033 0.000 2.226 187 I HA -0.137 4.032 4.170 -0.003 0.000 0.245 187 I C 2.369 178.672 176.117 0.310 0.000 1.100 187 I CA 1.586 62.958 61.300 0.119 0.000 1.374 187 I CB -1.710 36.277 38.000 -0.020 0.000 1.057 187 I HN 0.306 nan 8.210 nan 0.000 0.413 188 G N 0.110 109.055 108.800 0.241 0.000 2.422 188 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.218 188 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.218 188 G C 1.596 176.600 174.900 0.174 0.000 1.146 188 G CA 0.358 45.582 45.100 0.206 0.000 0.769 188 G HN 0.422 nan 8.290 nan 0.000 0.547 189 Q N -1.187 118.723 119.800 0.182 0.000 2.079 189 Q HA -0.126 4.212 4.340 -0.003 0.000 0.200 189 Q C 2.185 178.318 176.000 0.220 0.000 0.974 189 Q CA 1.356 57.260 55.803 0.169 0.000 0.840 189 Q CB -0.262 28.572 28.738 0.161 0.000 0.898 189 Q HN 0.646 nan 8.270 nan 0.000 0.430 190 W N 1.356 122.694 121.300 0.064 0.000 2.335 190 W HA -0.187 4.471 4.660 -0.003 0.000 0.311 190 W C 1.492 178.021 176.519 0.016 0.000 1.213 190 W CA 1.385 58.756 57.345 0.043 0.000 1.274 190 W CB -0.403 29.115 29.460 0.096 0.000 1.148 190 W HN 0.040 nan 8.180 nan 0.000 0.498 191 L N 0.348 121.556 121.223 -0.025 0.000 2.083 191 L HA -0.176 4.162 4.340 -0.003 0.000 0.209 191 L C 2.555 179.344 176.870 -0.136 0.000 1.083 191 L CA 1.579 56.279 54.840 -0.235 0.000 0.752 191 L CB -0.827 41.190 42.059 -0.070 0.000 0.899 191 L HN -0.096 nan 8.230 nan 0.000 0.433 192 R N -0.292 120.197 120.500 -0.019 0.000 2.328 192 R HA -0.080 4.258 4.340 -0.003 0.000 0.207 192 R C 2.320 178.618 176.300 -0.003 0.000 1.056 192 R CA 1.093 57.196 56.100 0.006 0.000 1.016 192 R CB -0.160 30.168 30.300 0.047 0.000 0.872 192 R HN 0.440 nan 8.270 nan 0.000 0.471 193 S N -0.355 115.324 115.700 -0.034 0.000 2.528 193 S HA 0.085 4.553 4.470 -0.003 0.000 0.219 193 S C 0.624 175.182 174.600 -0.070 0.000 0.985 193 S CA -0.025 58.157 58.200 -0.031 0.000 0.914 193 S CB 0.286 63.481 63.200 -0.007 0.000 0.776 193 S HN -0.096 nan 8.310 nan 0.000 0.526 194 K N 2.778 123.095 120.400 -0.139 0.000 2.126 194 K HA 0.376 4.695 4.320 -0.003 0.000 0.257 194 K C -0.049 176.502 176.600 -0.082 0.000 1.007 194 K CA -0.407 55.784 56.287 -0.160 0.000 0.928 194 K CB 0.219 32.545 32.500 -0.290 0.000 1.013 194 K HN 0.258 nan 8.250 nan 0.000 0.473 195 N N 0.137 118.806 118.700 -0.052 0.000 2.408 195 N HA 0.167 4.906 4.740 -0.003 0.000 0.260 195 N C 0.602 176.060 175.510 -0.088 0.000 1.242 195 N CA 0.058 53.100 53.050 -0.013 0.000 0.959 195 N CB 0.836 39.353 38.487 0.049 0.000 1.201 195 N HN 0.370 nan 8.380 nan 0.000 0.511 196 T N -0.201 114.301 114.554 -0.087 0.000 3.019 196 T HA 0.361 4.710 4.350 -0.003 0.000 0.247 196 T C 0.601 175.234 174.700 -0.111 0.000 0.992 196 T CA 0.344 62.309 62.100 -0.224 0.000 1.036 196 T CB 0.577 69.091 68.868 -0.591 0.000 1.063 196 T HN 0.353 nan 8.240 nan 0.000 0.476 197 I N 2.515 123.086 120.570 0.001 0.000 2.498 197 I HA 0.574 4.742 4.170 -0.003 0.000 0.290 197 I C -0.988 175.158 176.117 0.049 0.000 1.032 197 I CA -1.263 60.041 61.300 0.007 0.000 1.073 197 I CB 2.247 40.249 38.000 0.003 0.000 1.251 197 I HN 0.198 nan 8.210 nan 0.000 0.426 198 I N 1.915 122.516 120.570 0.051 0.000 3.074 198 I HA 0.644 4.812 4.170 -0.003 0.000 0.310 198 I C -1.304 174.894 176.117 0.135 0.000 1.153 198 I CA -0.911 60.442 61.300 0.090 0.000 0.993 198 I CB 2.413 40.434 38.000 0.034 0.000 1.237 198 I HN 0.492 nan 8.210 nan 0.000 0.443 199 K N 4.293 124.789 120.400 0.160 0.000 2.463 199 K HA 0.679 4.997 4.320 -0.003 0.000 0.255 199 K C -1.824 174.917 176.600 0.236 0.000 0.942 199 K CA -0.585 55.809 56.287 0.179 0.000 0.814 199 K CB 1.751 34.325 32.500 0.123 0.000 1.122 199 K HN 0.733 nan 8.250 nan 0.000 0.425 200 I N 5.089 125.827 120.570 0.281 0.000 2.418 200 I HA 0.240 4.409 4.170 -0.003 0.000 0.287 200 I C -0.083 176.151 176.117 0.195 0.000 1.008 200 I CA -0.803 60.634 61.300 0.229 0.000 1.104 200 I CB 1.517 39.582 38.000 0.108 0.000 1.264 200 I HN 0.879 nan 8.210 nan 0.000 0.438 201 N N 4.337 123.122 118.700 0.142 0.000 1.222 201 N HA -0.262 4.477 4.740 -0.003 0.000 0.134 201 N C 0.288 175.859 175.510 0.101 0.000 0.787 201 N CA 1.764 54.877 53.050 0.105 0.000 0.929 201 N CB -0.680 37.862 38.487 0.091 0.000 1.170 201 N HN 0.891 nan 8.380 nan 0.000 0.541 202 D N 1.407 121.865 120.400 0.096 0.000 2.561 202 D HA 0.335 4.974 4.640 -0.003 0.000 0.232 202 D C -0.315 176.029 176.300 0.073 0.000 1.198 202 D CA 0.020 54.066 54.000 0.078 0.000 0.826 202 D CB -0.277 40.565 40.800 0.070 0.000 0.992 202 D HN 0.249 nan 8.370 nan 0.000 0.490 203 V N 0.572 120.524 119.914 0.062 0.000 2.638 203 V HA 0.354 4.472 4.120 -0.003 0.000 0.306 203 V C -0.638 175.368 176.094 -0.146 0.000 1.052 203 V CA -1.050 61.208 62.300 -0.070 0.000 0.885 203 V CB 2.138 33.877 31.823 -0.140 0.000 0.999 203 V HN 0.083 nan 8.190 nan 0.000 0.424 204 L N 4.709 125.760 121.223 -0.286 0.000 2.309 204 L HA 0.679 5.018 4.340 -0.003 0.000 0.282 204 L C -1.352 175.276 176.870 -0.404 0.000 1.036 204 L CA 0.000 54.676 54.840 -0.274 0.000 0.806 204 L CB 1.250 43.070 42.059 -0.398 0.000 1.220 204 L HN 0.571 nan 8.230 nan 0.000 0.429 205 Y N 6.025 126.254 120.300 -0.118 0.000 2.391 205 Y HA 0.776 5.325 4.550 -0.003 0.000 0.341 205 Y C 0.145 175.987 175.900 -0.097 0.000 0.965 205 Y CA -0.936 57.117 58.100 -0.078 0.000 1.067 205 Y CB 1.919 40.342 38.460 -0.062 0.000 1.199 205 Y HN 0.554 nan 8.280 nan 0.000 0.450 206 M N 0.569 120.206 119.600 0.061 0.000 2.949 206 M HA 0.327 4.806 4.480 -0.003 0.000 0.270 206 M C -0.717 175.600 176.300 0.029 0.000 1.221 206 M CA -0.728 54.577 55.300 0.009 0.000 0.818 206 M CB 1.136 33.694 32.600 -0.071 0.000 1.635 206 M HN 0.714 nan 8.290 nan 0.000 0.492 207 H N 0.727 119.732 119.070 -0.108 0.000 2.307 207 H HA 0.297 4.852 4.556 -0.003 0.000 0.303 207 H C 1.473 176.755 175.328 -0.076 0.000 1.073 207 H CA 3.516 59.497 56.048 -0.112 0.000 1.338 207 H CB 0.016 29.644 29.762 -0.223 0.000 1.389 207 H HN 0.842 nan 8.280 nan 0.000 0.503 208 G N -1.796 106.875 108.800 -0.215 0.000 2.641 208 G HA2 0.447 4.405 3.960 -0.003 0.000 0.211 208 G HA3 0.447 4.405 3.960 -0.003 0.000 0.211 208 G C 0.199 175.055 174.900 -0.074 0.000 1.190 208 G CA 0.425 45.401 45.100 -0.207 0.000 0.842 208 G HN 0.828 nan 8.290 nan 0.000 0.585 209 G N -1.006 107.759 108.800 -0.057 0.000 2.350 209 G HA2 0.345 4.303 3.960 -0.003 0.000 0.304 209 G HA3 0.345 4.303 3.960 -0.003 0.000 0.304 209 G C -1.696 173.178 174.900 -0.042 0.000 1.421 209 G CA -0.834 44.190 45.100 -0.126 0.000 0.934 209 G HN 0.268 nan 8.290 nan 0.000 0.632 210 I N 1.946 122.502 120.570 -0.023 0.000 2.339 210 I HA 0.460 4.628 4.170 -0.003 0.000 0.290 210 I C 1.066 177.135 176.117 -0.080 0.000 0.994 210 I CA -0.747 60.534 61.300 -0.033 0.000 1.191 210 I CB 0.748 38.695 38.000 -0.088 0.000 1.343 210 I HN 0.721 nan 8.210 nan 0.000 0.458 211 S N 3.781 119.263 115.700 -0.363 0.000 2.693 211 S HA 0.320 4.788 4.470 -0.003 0.000 0.276 211 S C 1.058 175.660 174.600 0.004 0.000 1.192 211 S CA -0.530 57.384 58.200 -0.477 0.000 0.994 211 S CB 1.580 64.268 63.200 -0.853 0.000 1.012 211 S HN 0.526 nan 8.310 nan 0.000 0.550 212 S N 0.162 115.885 115.700 0.038 0.000 2.442 212 S HA -0.096 4.373 4.470 -0.003 0.000 0.236 212 S C 1.665 176.253 174.600 -0.019 0.000 1.007 212 S CA 1.163 59.392 58.200 0.048 0.000 0.965 212 S CB -0.558 62.679 63.200 0.061 0.000 0.773 212 S HN 0.875 nan 8.310 nan 0.000 0.504 213 E N 0.526 120.686 120.200 -0.067 0.000 2.160 213 E HA -0.196 4.152 4.350 -0.003 0.000 0.195 213 E C 1.763 178.129 176.600 -0.389 0.000 0.991 213 E CA 0.956 57.186 56.400 -0.284 0.000 0.810 213 E CB -0.157 29.296 29.700 -0.412 0.000 0.742 213 E HN 0.730 nan 8.360 nan 0.000 0.466 214 W N 1.394 122.528 121.300 -0.276 0.000 2.318 214 W HA -0.254 4.405 4.660 -0.002 0.000 0.313 214 W C 1.638 178.035 176.519 -0.204 0.000 1.221 214 W CA 1.550 58.831 57.345 -0.107 0.000 1.266 214 W CB -0.439 29.125 29.460 0.173 0.000 1.150 214 W HN 0.129 nan 8.180 nan 0.000 0.496 215 I N 1.494 122.042 120.570 -0.037 0.000 2.252 215 I HA -0.331 3.838 4.170 -0.003 0.000 0.245 215 I C 2.733 178.728 176.117 -0.203 0.000 1.102 215 I CA 1.851 62.992 61.300 -0.265 0.000 1.385 215 I CB -0.862 36.926 38.000 -0.354 0.000 1.064 215 I HN -0.043 nan 8.210 nan 0.000 0.414 216 S N 0.934 116.522 115.700 -0.186 0.000 2.402 216 S HA -0.101 4.367 4.470 -0.003 0.000 0.229 216 S C 1.972 176.452 174.600 -0.201 0.000 1.021 216 S CA 0.581 58.682 58.200 -0.166 0.000 0.974 216 S CB -0.411 62.703 63.200 -0.144 0.000 0.800 216 S HN 0.413 nan 8.310 nan 0.000 0.484 217 R N 1.099 121.424 120.500 -0.291 0.000 2.313 217 R HA 0.173 4.512 4.340 -0.003 0.000 0.199 217 R C -0.136 175.989 176.300 -0.290 0.000 0.958 217 R CA 0.435 56.353 56.100 -0.303 0.000 1.047 217 R CB -0.324 29.730 30.300 -0.410 0.000 0.955 217 R HN 0.532 nan 8.270 nan 0.000 0.481 218 E N 0.608 120.644 120.200 -0.274 0.000 2.389 218 E HA -0.220 4.128 4.350 -0.003 0.000 0.243 218 E C -0.735 175.686 176.600 -0.298 0.000 1.154 218 E CA 0.159 56.437 56.400 -0.203 0.000 0.723 218 E CB -1.426 28.200 29.700 -0.124 0.000 1.261 218 E HN 0.341 nan 8.360 nan 0.000 0.390 219 L N 0.413 121.271 121.223 -0.609 0.000 2.466 219 L HA 0.319 4.657 4.340 -0.003 0.000 0.257 219 L C 1.156 177.770 176.870 -0.426 0.000 1.189 219 L CA 0.615 54.984 54.840 -0.785 0.000 0.813 219 L CB 0.797 41.864 42.059 -1.652 0.000 1.118 219 L HN 0.167 nan 8.230 nan 0.000 0.471 220 T N -1.766 112.702 114.554 -0.142 0.000 2.916 220 T HA 0.363 4.711 4.350 -0.003 0.000 0.292 220 T C 0.743 175.710 174.700 0.447 0.000 1.055 220 T CA -0.869 61.376 62.100 0.242 0.000 1.009 220 T CB 1.399 70.344 68.868 0.130 0.000 1.118 220 T HN 0.265 nan 8.240 nan 0.000 0.497 221 L N 1.195 122.752 121.223 0.557 0.000 2.013 221 L HA -0.007 4.331 4.340 -0.003 0.000 0.212 221 L C 2.408 179.455 176.870 0.296 0.000 1.073 221 L CA 2.161 57.281 54.840 0.467 0.000 0.753 221 L CB -0.922 41.334 42.059 0.328 0.000 0.890 221 L HN 0.977 nan 8.230 nan 0.000 0.432 222 D N -1.035 119.483 120.400 0.197 0.000 2.117 222 D HA -0.174 4.465 4.640 -0.003 0.000 0.198 222 D C 2.162 178.528 176.300 0.110 0.000 0.982 222 D CA 1.187 55.266 54.000 0.131 0.000 0.828 222 D CB 0.130 40.982 40.800 0.087 0.000 0.967 222 D HN 0.180 nan 8.370 nan 0.000 0.464 223 K N -0.107 120.346 120.400 0.088 0.000 2.026 223 K HA -0.072 4.246 4.320 -0.003 0.000 0.208 223 K C 2.176 178.794 176.600 0.029 0.000 1.048 223 K CA 1.120 57.426 56.287 0.032 0.000 0.929 223 K CB -0.164 32.321 32.500 -0.024 0.000 0.713 223 K HN 0.137 nan 8.250 nan 0.000 0.439 224 A N 1.982 124.849 122.820 0.079 0.000 1.873 224 A HA -0.177 4.142 4.320 -0.003 0.000 0.215 224 A C 1.834 179.505 177.584 0.145 0.000 1.186 224 A CA 1.552 53.628 52.037 0.065 0.000 0.616 224 A CB -0.497 18.701 19.000 0.330 0.000 0.823 224 A HN 0.234 nan 8.150 nan 0.000 0.442 225 N N 0.455 119.311 118.700 0.260 0.000 2.166 225 N HA -0.116 4.622 4.740 -0.003 0.000 0.186 225 N C 1.875 177.497 175.510 0.186 0.000 1.019 225 N CA 1.528 54.740 53.050 0.270 0.000 0.856 225 N CB -0.509 38.094 38.487 0.193 0.000 0.993 225 N HN 0.482 nan 8.380 nan 0.000 0.426 226 A N 1.172 124.064 122.820 0.120 0.000 1.898 226 A HA -0.009 4.310 4.320 -0.003 0.000 0.216 226 A C 2.400 180.033 177.584 0.081 0.000 1.181 226 A CA 0.754 52.844 52.037 0.088 0.000 0.620 226 A CB -0.658 18.378 19.000 0.060 0.000 0.819 226 A HN 0.190 nan 8.150 nan 0.000 0.442 227 L N -2.038 119.208 121.223 0.039 0.000 2.083 227 L HA -0.205 4.133 4.340 -0.003 0.000 0.209 227 L C 2.540 179.470 176.870 0.099 0.000 1.083 227 L CA 1.351 56.202 54.840 0.018 0.000 0.752 227 L CB -0.584 41.429 42.059 -0.076 0.000 0.899 227 L HN 0.514 nan 8.230 nan 0.000 0.433 228 Y N -0.205 120.153 120.300 0.097 0.000 2.181 228 Y HA -0.236 4.312 4.550 -0.002 0.000 0.288 228 Y C 2.855 178.830 175.900 0.125 0.000 1.146 228 Y CA 1.007 59.154 58.100 0.077 0.000 1.164 228 Y CB -0.099 38.307 38.460 -0.090 0.000 0.982 228 Y HN 0.028 nan 8.280 nan 0.000 0.515 229 R N -0.333 120.306 120.500 0.233 0.000 2.075 229 R HA -0.136 4.202 4.340 -0.003 0.000 0.232 229 R C 2.389 178.768 176.300 0.132 0.000 1.126 229 R CA 1.092 57.281 56.100 0.147 0.000 0.963 229 R CB -0.449 29.910 30.300 0.098 0.000 0.858 229 R HN 0.278 nan 8.270 nan 0.000 0.435 230 A N 0.524 123.418 122.820 0.122 0.000 2.119 230 A HA -0.066 4.252 4.320 -0.003 0.000 0.217 230 A C 0.987 178.619 177.584 0.080 0.000 1.153 230 A CA 1.163 53.251 52.037 0.084 0.000 0.692 230 A CB -0.057 18.980 19.000 0.061 0.000 0.799 230 A HN 0.346 nan 8.150 nan 0.000 0.458 231 N N -1.896 116.882 118.700 0.130 0.000 2.160 231 N HA 0.122 4.861 4.740 -0.003 0.000 0.226 231 N C 0.801 176.329 175.510 0.029 0.000 1.256 231 N CA 0.235 53.313 53.050 0.046 0.000 0.890 231 N CB 0.963 39.446 38.487 -0.006 0.000 1.116 231 N HN 0.104 nan 8.380 nan 0.000 0.517 232 V N 0.564 120.604 119.914 0.210 0.000 2.867 232 V HA -0.149 3.970 4.120 -0.003 0.000 0.260 232 V C 0.420 176.548 176.094 0.057 0.000 1.099 232 V CA 1.775 64.205 62.300 0.217 0.000 1.122 232 V CB -0.086 31.881 31.823 0.241 0.000 0.708 232 V HN 0.232 nan 8.190 nan 0.000 0.490 233 D N 0.241 120.656 120.400 0.026 0.000 2.363 233 D HA 0.315 4.953 4.640 -0.003 0.000 0.214 233 D C 0.686 176.970 176.300 -0.026 0.000 1.093 233 D CA 0.651 54.655 54.000 0.006 0.000 0.837 233 D CB 0.380 41.193 40.800 0.022 0.000 0.948 233 D HN 0.545 nan 8.370 nan 0.000 0.507 234 A N 0.683 123.457 122.820 -0.076 0.000 2.366 234 A HA 0.425 4.744 4.320 -0.003 0.000 0.249 234 A C 0.867 178.406 177.584 -0.075 0.000 1.084 234 A CA -0.410 51.575 52.037 -0.087 0.000 0.794 234 A CB 0.375 19.293 19.000 -0.135 0.000 1.034 234 A HN 0.172 nan 8.150 nan 0.000 0.491 235 S N 0.693 116.366 115.700 -0.046 0.000 2.579 235 S HA 0.100 4.569 4.470 -0.003 0.000 0.275 235 S C 1.044 175.631 174.600 -0.022 0.000 1.345 235 S CA 0.299 58.484 58.200 -0.026 0.000 1.031 235 S CB 0.770 63.960 63.200 -0.016 0.000 0.892 235 S HN 0.801 nan 8.310 nan 0.000 0.529 236 K N 1.570 121.975 120.400 0.009 0.000 2.074 236 K HA -0.219 4.100 4.320 -0.003 0.000 0.209 236 K C 2.200 178.810 176.600 0.016 0.000 1.048 236 K CA 1.811 58.124 56.287 0.044 0.000 0.926 236 K CB -0.313 32.201 32.500 0.024 0.000 0.713 236 K HN 0.791 nan 8.250 nan 0.000 0.444 237 K N 0.180 120.575 120.400 -0.008 0.000 2.032 237 K HA -0.140 4.178 4.320 -0.003 0.000 0.209 237 K C 1.977 178.575 176.600 -0.004 0.000 1.048 237 K CA 2.041 58.320 56.287 -0.014 0.000 0.927 237 K CB -0.102 32.388 32.500 -0.016 0.000 0.712 237 K HN 0.045 nan 8.250 nan 0.000 0.441 238 S N 1.291 116.985 115.700 -0.010 0.000 2.368 238 S HA -0.070 4.398 4.470 -0.003 0.000 0.224 238 S C 1.906 176.502 174.600 -0.006 0.000 1.029 238 S CA 1.162 59.354 58.200 -0.014 0.000 0.988 238 S CB -0.218 62.963 63.200 -0.031 0.000 0.838 238 S HN 0.267 nan 8.310 nan 0.000 0.462 239 L N 1.093 122.312 121.223 -0.007 0.000 2.046 239 L HA -0.115 4.224 4.340 -0.003 0.000 0.208 239 L C 2.500 179.488 176.870 0.197 0.000 1.077 239 L CA 1.041 55.894 54.840 0.022 0.000 0.747 239 L CB -0.431 41.609 42.059 -0.032 0.000 0.896 239 L HN 0.187 nan 8.230 nan 0.000 0.432 240 K N 0.064 120.565 120.400 0.169 0.000 2.103 240 K HA -0.037 4.281 4.320 -0.003 0.000 0.204 240 K C 2.077 178.716 176.600 0.064 0.000 1.052 240 K CA 1.355 57.701 56.287 0.099 0.000 0.945 240 K CB -0.195 32.272 32.500 -0.057 0.000 0.722 240 K HN 0.265 nan 8.250 nan 0.000 0.443 241 A N 1.181 124.025 122.820 0.040 0.000 2.021 241 A HA -0.073 4.246 4.320 -0.003 0.000 0.216 241 A C 0.906 178.509 177.584 0.032 0.000 1.163 241 A CA 0.321 52.372 52.037 0.023 0.000 0.676 241 A CB -0.064 18.940 19.000 0.008 0.000 0.818 241 A HN 0.191 nan 8.150 nan 0.000 0.453 242 D N 0.103 120.529 120.400 0.043 0.000 2.325 242 D HA 0.103 4.742 4.640 -0.003 0.000 0.251 242 D C -0.381 175.960 176.300 0.069 0.000 1.196 242 D CA -0.249 53.776 54.000 0.041 0.000 0.866 242 D CB 0.753 41.569 40.800 0.026 0.000 1.101 242 D HN 0.081 nan 8.370 nan 0.000 0.476 243 D N 3.132 123.565 120.400 0.054 0.000 2.133 243 D HA -0.184 4.454 4.640 -0.003 0.000 0.195 243 D C 1.727 178.092 176.300 0.108 0.000 0.997 243 D CA 0.766 54.809 54.000 0.071 0.000 0.840 243 D CB 0.125 40.944 40.800 0.032 0.000 0.947 243 D HN 0.393 nan 8.370 nan 0.000 0.452 244 L N 0.208 121.478 121.223 0.078 0.000 2.095 244 L HA 0.010 4.349 4.340 -0.003 0.000 0.204 244 L C 2.031 178.989 176.870 0.146 0.000 1.080 244 L CA 1.232 56.132 54.840 0.101 0.000 0.759 244 L CB -0.471 41.604 42.059 0.027 0.000 0.914 244 L HN 0.017 nan 8.230 nan 0.000 0.439 245 L N -0.196 121.093 121.223 0.111 0.000 2.083 245 L HA -0.221 4.118 4.340 -0.003 0.000 0.209 245 L C 2.342 179.339 176.870 0.211 0.000 1.083 245 L CA 1.567 56.495 54.840 0.147 0.000 0.752 245 L CB -0.812 41.282 42.059 0.057 0.000 0.899 245 L HN 0.440 nan 8.230 nan 0.000 0.433 246 N N 0.506 119.351 118.700 0.241 0.000 2.069 246 N HA -0.279 4.460 4.740 -0.003 0.000 0.191 246 N C 1.826 177.557 175.510 0.369 0.000 1.031 246 N CA 1.470 54.755 53.050 0.393 0.000 0.852 246 N CB -0.291 38.382 38.487 0.310 0.000 1.018 246 N HN 0.288 nan 8.380 nan 0.000 0.423 247 F N 0.760 120.804 119.950 0.156 0.000 2.069 247 F HA -0.154 4.371 4.527 -0.003 0.000 0.298 247 F C 1.895 177.764 175.800 0.115 0.000 1.113 247 F CA 1.365 59.437 58.000 0.119 0.000 1.214 247 F CB -0.254 38.780 39.000 0.056 0.000 0.978 247 F HN 0.061 nan 8.300 nan 0.000 0.474 248 L N -0.998 120.095 121.223 -0.217 0.000 2.083 248 L HA -0.218 4.120 4.340 -0.003 0.000 0.209 248 L C 2.072 178.781 176.870 -0.268 0.000 1.083 248 L CA 1.278 55.886 54.840 -0.388 0.000 0.752 248 L CB -0.622 41.154 42.059 -0.471 0.000 0.899 248 L HN 0.171 nan 8.230 nan 0.000 0.433 249 F N -2.071 117.681 119.950 -0.331 0.000 2.754 249 F HA 0.165 4.690 4.527 -0.003 0.000 0.297 249 F C 0.976 176.318 175.800 -0.763 0.000 1.122 249 F CA 0.066 57.733 58.000 -0.554 0.000 1.400 249 F CB 0.203 38.600 39.000 -1.005 0.000 1.117 249 F HN -0.163 nan 8.300 nan 0.000 0.587 250 F N -1.865 118.151 119.950 0.110 0.000 2.840 250 F HA 0.444 4.969 4.527 -0.003 0.000 0.382 250 F C 1.918 177.628 175.800 -0.150 0.000 1.304 250 F CA -0.563 57.344 58.000 -0.156 0.000 1.120 250 F CB -0.525 38.406 39.000 -0.115 0.000 1.607 250 F HN -0.343 nan 8.300 nan 0.000 0.482 251 G N -0.417 108.413 108.800 0.050 0.000 2.448 251 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.219 251 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.219 251 G C 1.006 176.056 174.900 0.251 0.000 1.127 251 G CA 1.016 46.168 45.100 0.087 0.000 0.766 251 G HN 0.415 nan 8.290 nan 0.000 0.552 252 N N 0.069 118.907 118.700 0.230 0.000 2.236 252 N HA 0.199 4.938 4.740 -0.003 0.000 0.196 252 N C 1.094 176.667 175.510 0.103 0.000 1.114 252 N CA 0.412 53.629 53.050 0.279 0.000 0.859 252 N CB 0.265 38.947 38.487 0.325 0.000 0.982 252 N HN 0.224 nan 8.380 nan 0.000 0.493 253 G N -0.160 108.580 108.800 -0.100 0.000 2.535 253 G HA2 0.267 4.225 3.960 -0.003 0.000 0.303 253 G HA3 0.267 4.225 3.960 -0.003 0.000 0.303 253 G C -1.660 173.162 174.900 -0.129 0.000 1.237 253 G CA -1.036 43.765 45.100 -0.498 0.000 0.986 253 G HN -0.038 nan 8.290 nan 0.000 0.494 254 P HA -0.069 nan 4.420 nan 0.000 0.219 254 P C 1.830 179.080 177.300 -0.083 0.000 1.146 254 P CA 2.068 65.146 63.100 -0.037 0.000 0.808 254 P CB 0.166 31.892 31.700 0.044 0.000 0.779 255 T N -7.791 106.693 114.554 -0.118 0.000 3.086 255 T HA 0.080 4.428 4.350 -0.003 0.000 0.250 255 T C 1.053 175.479 174.700 -0.456 0.000 1.074 255 T CA -0.062 61.891 62.100 -0.244 0.000 0.988 255 T CB -0.631 68.019 68.868 -0.364 0.000 0.988 255 T HN 0.097 nan 8.240 nan 0.000 0.530 256 W N -0.343 120.806 121.300 -0.252 0.000 2.835 256 W HA 0.477 5.136 4.660 -0.002 0.000 0.278 256 W C 0.015 176.528 176.519 -0.009 0.000 1.075 256 W CA -1.160 56.047 57.345 -0.230 0.000 1.439 256 W CB 0.306 29.778 29.460 0.019 0.000 0.927 256 W HN 0.108 nan 8.180 nan 0.000 0.604 257 Y N 3.028 123.370 120.300 0.069 0.000 2.620 257 Y HA 0.034 4.583 4.550 -0.003 0.000 0.330 257 Y C 1.128 177.050 175.900 0.037 0.000 1.186 257 Y CA 0.403 58.527 58.100 0.040 0.000 1.467 257 Y CB 0.505 38.913 38.460 -0.087 0.000 1.262 257 Y HN -0.064 nan 8.280 nan 0.000 0.550 258 R N 3.691 123.974 120.500 -0.362 0.000 2.577 258 R HA 0.158 4.497 4.340 -0.003 0.000 0.344 258 R C 1.785 177.765 176.300 -0.532 0.000 1.037 258 R CA 0.436 56.380 56.100 -0.260 0.000 1.102 258 R CB 0.445 30.737 30.300 -0.013 0.000 1.313 258 R HN 0.994 nan 8.270 nan 0.000 0.561 259 G N 0.544 108.441 108.800 -1.504 0.000 2.450 259 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.220 259 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.220 259 G C 0.794 175.230 174.900 -0.774 0.000 1.130 259 G CA 0.634 45.090 45.100 -1.073 0.000 0.760 259 G HN 0.225 nan 8.290 nan 0.000 0.557 260 Y N -0.169 119.599 120.300 -0.887 0.000 2.483 260 Y HA 0.100 4.648 4.550 -0.003 0.000 0.291 260 Y C 1.759 177.338 175.900 -0.535 0.000 1.143 260 Y CA -0.397 57.224 58.100 -0.799 0.000 1.289 260 Y CB -0.642 37.404 38.460 -0.690 0.000 0.983 260 Y HN 0.272 nan 8.280 nan 0.000 0.556 261 F N -1.447 118.509 119.950 0.009 0.000 2.695 261 F HA 0.200 4.726 4.527 -0.003 0.000 0.303 261 F C 1.232 177.058 175.800 0.043 0.000 1.091 261 F CA -0.297 57.722 58.000 0.032 0.000 1.300 261 F CB 0.112 39.090 39.000 -0.036 0.000 1.071 261 F HN -0.293 nan 8.300 nan 0.000 0.578 262 S N 0.773 116.573 115.700 0.167 0.000 2.528 262 S HA 0.042 4.510 4.470 -0.003 0.000 0.277 262 S C 1.324 176.059 174.600 0.225 0.000 1.297 262 S CA -0.363 57.940 58.200 0.171 0.000 1.052 262 S CB 0.744 64.035 63.200 0.151 0.000 0.917 262 S HN 0.399 nan 8.310 nan 0.000 0.492 263 E N 2.020 122.319 120.200 0.165 0.000 2.409 263 E HA -0.094 4.254 4.350 -0.003 0.000 0.198 263 E C 1.388 178.093 176.600 0.174 0.000 1.024 263 E CA 1.347 57.837 56.400 0.150 0.000 0.861 263 E CB 0.051 29.810 29.700 0.097 0.000 0.788 263 E HN 0.909 nan 8.360 nan 0.000 0.521 264 T N -2.090 112.579 114.554 0.193 0.000 3.044 264 T HA 0.042 4.390 4.350 -0.003 0.000 0.250 264 T C 0.498 175.328 174.700 0.217 0.000 1.081 264 T CA -0.458 61.748 62.100 0.176 0.000 1.040 264 T CB -0.218 68.736 68.868 0.144 0.000 0.962 264 T HN 0.006 nan 8.240 nan 0.000 0.506 265 F N 4.494 124.531 119.950 0.145 0.000 2.578 265 F HA 0.336 4.861 4.527 -0.003 0.000 0.376 265 F C 0.703 176.561 175.800 0.097 0.000 1.085 265 F CA -0.041 58.031 58.000 0.122 0.000 1.260 265 F CB 0.604 39.700 39.000 0.159 0.000 1.095 265 F HN 0.165 nan 8.300 nan 0.000 0.573 266 T N 1.482 115.643 114.554 -0.655 0.000 2.918 266 T HA 0.237 4.585 4.350 -0.003 0.000 0.286 266 T C 0.716 174.956 174.700 -0.765 0.000 1.026 266 T CA -0.769 61.072 62.100 -0.432 0.000 1.031 266 T CB 1.736 70.444 68.868 -0.266 0.000 1.046 266 T HN 0.801 nan 8.240 nan 0.000 0.479 267 E N 1.156 121.111 120.200 -0.409 0.000 2.110 267 E HA -0.139 4.209 4.350 -0.003 0.000 0.193 267 E C 2.282 178.695 176.600 -0.312 0.000 0.988 267 E CA 1.257 57.424 56.400 -0.389 0.000 0.804 267 E CB -0.472 29.250 29.700 0.037 0.000 0.745 267 E HN 0.824 nan 8.360 nan 0.000 0.458 268 A N 1.027 123.707 122.820 -0.233 0.000 1.917 268 A HA -0.295 4.023 4.320 -0.003 0.000 0.219 268 A C 2.078 179.533 177.584 -0.216 0.000 1.182 268 A CA 1.909 53.838 52.037 -0.179 0.000 0.633 268 A CB -0.615 18.308 19.000 -0.128 0.000 0.819 268 A HN 0.437 nan 8.150 nan 0.000 0.448 269 E N -0.834 119.161 120.200 -0.343 0.000 2.072 269 E HA -0.167 4.182 4.350 -0.003 0.000 0.191 269 E C 1.926 178.381 176.600 -0.241 0.000 0.985 269 E CA 1.129 57.335 56.400 -0.324 0.000 0.801 269 E CB -0.177 29.208 29.700 -0.524 0.000 0.750 269 E HN 0.444 nan 8.360 nan 0.000 0.452 270 L N 1.733 122.703 121.223 -0.422 0.000 2.042 270 L HA -0.202 4.136 4.340 -0.003 0.000 0.210 270 L C 1.587 178.398 176.870 -0.099 0.000 1.076 270 L CA 1.961 56.700 54.840 -0.169 0.000 0.749 270 L CB -0.430 41.416 42.059 -0.356 0.000 0.893 270 L HN 0.095 nan 8.230 nan 0.000 0.432 271 D N -1.143 119.180 120.400 -0.128 0.000 2.149 271 D HA -0.171 4.467 4.640 -0.003 0.000 0.198 271 D C 2.026 178.315 176.300 -0.020 0.000 0.990 271 D CA 1.804 55.762 54.000 -0.070 0.000 0.839 271 D CB -0.199 40.556 40.800 -0.075 0.000 0.948 271 D HN 0.394 nan 8.370 nan 0.000 0.460 272 T N 1.103 115.647 114.554 -0.017 0.000 2.867 272 T HA -0.052 4.296 4.350 -0.003 0.000 0.268 272 T C 1.956 176.710 174.700 0.091 0.000 1.057 272 T CA 0.336 62.452 62.100 0.027 0.000 1.136 272 T CB 0.158 69.032 68.868 0.011 0.000 0.874 272 T HN 0.116 nan 8.240 nan 0.000 0.466 273 I N 1.076 121.718 120.570 0.120 0.000 2.286 273 I HA -0.018 4.151 4.170 -0.003 0.000 0.245 273 I C 2.329 178.619 176.117 0.288 0.000 1.104 273 I CA 1.041 62.481 61.300 0.233 0.000 1.397 273 I CB -1.330 36.831 38.000 0.269 0.000 1.072 273 I HN 0.269 nan 8.210 nan 0.000 0.417 274 L N 0.321 121.629 121.223 0.142 0.000 2.013 274 L HA -0.272 4.066 4.340 -0.003 0.000 0.212 274 L C 2.721 179.668 176.870 0.127 0.000 1.073 274 L CA 1.616 56.518 54.840 0.104 0.000 0.753 274 L CB -0.711 41.343 42.059 -0.008 0.000 0.890 274 L HN 0.292 nan 8.230 nan 0.000 0.432 275 Q N -1.312 118.540 119.800 0.088 0.000 2.124 275 Q HA -0.246 4.092 4.340 -0.003 0.000 0.202 275 Q C 2.250 178.290 176.000 0.067 0.000 0.977 275 Q CA 1.423 57.262 55.803 0.060 0.000 0.850 275 Q CB -0.250 28.509 28.738 0.035 0.000 0.901 275 Q HN 0.523 nan 8.270 nan 0.000 0.429 276 H N -0.605 118.465 119.070 0.000 0.000 2.387 276 H HA -0.128 4.426 4.556 -0.003 0.000 0.299 276 H C 0.923 176.133 175.328 -0.196 0.000 1.090 276 H CA 1.313 57.286 56.048 -0.125 0.000 1.332 276 H CB 0.118 29.747 29.762 -0.221 0.000 1.386 276 H HN 0.264 nan 8.280 nan 0.000 0.516 277 F N 0.260 120.234 119.950 0.039 0.000 2.727 277 F HA 0.132 4.657 4.527 -0.002 0.000 0.302 277 F C 1.150 176.937 175.800 -0.022 0.000 1.097 277 F CA 0.223 58.219 58.000 -0.007 0.000 1.330 277 F CB -0.093 38.917 39.000 0.016 0.000 1.084 277 F HN 0.161 nan 8.300 nan 0.000 0.578 278 N N 1.599 120.368 118.700 0.115 0.000 2.714 278 N HA -0.178 4.560 4.740 -0.003 0.000 0.253 278 N C -0.836 174.715 175.510 0.068 0.000 1.024 278 N CA 0.239 53.327 53.050 0.063 0.000 0.726 278 N CB -0.643 37.864 38.487 0.033 0.000 0.908 278 N HN 0.186 nan 8.380 nan 0.000 0.542 279 V N -2.137 117.817 119.914 0.068 0.000 3.046 279 V HA 0.577 4.696 4.120 -0.003 0.000 0.316 279 V C 0.654 176.713 176.094 -0.059 0.000 1.104 279 V CA -0.808 61.500 62.300 0.015 0.000 1.006 279 V CB 1.964 33.790 31.823 0.005 0.000 1.058 279 V HN 0.098 nan 8.190 nan 0.000 0.440 280 N N -0.091 118.528 118.700 -0.134 0.000 2.282 280 N HA 0.204 4.942 4.740 -0.003 0.000 0.185 280 N C -0.170 174.924 175.510 -0.693 0.000 1.099 280 N CA 0.382 53.213 53.050 -0.365 0.000 0.878 280 N CB 0.044 38.294 38.487 -0.395 0.000 0.993 280 N HN 0.822 nan 8.380 nan 0.000 0.481 281 H N -0.628 118.397 119.070 -0.074 0.000 3.046 281 H HA 0.419 4.973 4.556 -0.002 0.000 0.361 281 H C -0.697 174.519 175.328 -0.187 0.000 1.235 281 H CA -0.486 55.495 56.048 -0.112 0.000 1.146 281 H CB 2.022 31.717 29.762 -0.112 0.000 1.859 281 H HN -0.197 nan 8.280 nan 0.000 0.548 282 I N 1.919 122.445 120.570 -0.073 0.000 2.466 282 I HA 0.256 4.425 4.170 -0.003 0.000 0.289 282 I C -0.340 175.694 176.117 -0.138 0.000 1.026 282 I CA -0.933 60.268 61.300 -0.165 0.000 1.078 282 I CB 2.330 40.241 38.000 -0.148 0.000 1.249 282 I HN 0.087 nan 8.210 nan 0.000 0.429 283 V N 6.934 126.706 119.914 -0.236 0.000 2.370 283 V HA 0.551 4.669 4.120 -0.003 0.000 0.283 283 V C -0.122 175.974 176.094 0.003 0.000 1.023 283 V CA -0.547 61.674 62.300 -0.132 0.000 0.857 283 V CB 1.845 33.508 31.823 -0.267 0.000 0.985 283 V HN 0.540 nan 8.190 nan 0.000 0.443 284 V N 2.376 122.343 119.914 0.088 0.000 3.007 284 V HA 1.058 5.177 4.120 -0.003 0.000 0.311 284 V C 0.188 176.333 176.094 0.085 0.000 1.120 284 V CA 0.062 62.426 62.300 0.107 0.000 0.980 284 V CB 1.635 33.575 31.823 0.195 0.000 1.033 284 V HN 0.787 nan 8.190 nan 0.000 0.429 285 G N 0.123 108.903 108.800 -0.034 0.000 3.271 285 G HA2 0.499 4.458 3.960 -0.003 0.000 0.174 285 G HA3 0.499 4.458 3.960 -0.003 0.000 0.174 285 G C 0.397 175.148 174.900 -0.249 0.000 1.385 285 G CA 0.826 45.859 45.100 -0.111 0.000 0.979 285 G HN 1.945 nan 8.290 nan 0.000 0.610 286 H N -1.705 117.030 119.070 -0.557 0.000 4.923 286 H HA -0.212 4.343 4.556 -0.003 0.000 0.073 286 H C 0.558 175.694 175.328 -0.320 0.000 0.574 286 H CA 2.116 57.831 56.048 -0.555 0.000 1.046 286 H CB -1.544 27.731 29.762 -0.812 0.000 0.465 286 H HN 0.570 nan 8.280 nan 0.000 0.757 287 T N 2.528 116.777 114.554 -0.508 0.000 2.781 287 T HA 0.537 4.886 4.350 -0.003 0.000 0.305 287 T C -0.282 174.067 174.700 -0.586 0.000 1.001 287 T CA 0.121 61.794 62.100 -0.711 0.000 0.950 287 T CB 1.224 69.368 68.868 -1.207 0.000 0.955 287 T HN 0.418 nan 8.240 nan 0.000 0.471 288 S N 4.628 120.106 115.700 -0.370 0.000 2.531 288 S HA 0.270 4.738 4.470 -0.003 0.000 0.279 288 S C 0.241 174.716 174.600 -0.207 0.000 1.305 288 S CA -0.831 57.229 58.200 -0.233 0.000 1.058 288 S CB 0.603 63.705 63.200 -0.163 0.000 0.899 288 S HN 0.515 nan 8.310 nan 0.000 0.493 289 Q N 1.678 121.393 119.800 -0.142 0.000 2.359 289 Q HA 0.346 4.684 4.340 -0.003 0.000 0.275 289 Q C 0.571 176.533 176.000 -0.063 0.000 1.082 289 Q CA -0.701 55.051 55.803 -0.085 0.000 0.849 289 Q CB 0.843 29.559 28.738 -0.035 0.000 1.377 289 Q HN 0.682 nan 8.270 nan 0.000 0.452 290 E N 0.514 120.686 120.200 -0.046 0.000 2.427 290 E HA -0.063 4.286 4.350 -0.003 0.000 0.196 290 E C 0.051 176.627 176.600 -0.039 0.000 1.028 290 E CA 0.573 56.946 56.400 -0.044 0.000 0.864 290 E CB 0.371 30.050 29.700 -0.035 0.000 0.813 290 E HN 0.375 nan 8.360 nan 0.000 0.514 291 R N -1.776 118.707 120.500 -0.027 0.000 2.728 291 R HA 0.356 4.694 4.340 -0.003 0.000 0.274 291 R C -1.120 175.178 176.300 -0.004 0.000 1.030 291 R CA -0.867 55.222 56.100 -0.017 0.000 0.876 291 R CB 0.809 31.102 30.300 -0.010 0.000 1.259 291 R HN -0.212 nan 8.270 nan 0.000 0.468 292 V N 2.262 122.178 119.914 0.003 0.000 2.585 292 V HA 0.214 4.333 4.120 -0.003 0.000 0.296 292 V C -0.138 175.963 176.094 0.013 0.000 1.035 292 V CA 0.340 62.648 62.300 0.014 0.000 1.084 292 V CB 0.204 32.035 31.823 0.014 0.000 0.953 292 V HN 0.586 nan 8.190 nan 0.000 0.483 293 L N 4.031 125.268 121.223 0.024 0.000 2.540 293 L HA 1.004 5.343 4.340 -0.003 0.000 0.256 293 L C -0.142 176.736 176.870 0.014 0.000 1.001 293 L CA -0.492 54.355 54.840 0.012 0.000 0.843 293 L CB 1.606 43.671 42.059 0.009 0.000 1.436 293 L HN 0.520 nan 8.230 nan 0.000 0.410 294 G N 1.050 109.844 108.800 -0.011 0.000 2.389 294 G HA2 0.755 4.713 3.960 -0.003 0.000 0.328 294 G HA3 0.755 4.713 3.960 -0.003 0.000 0.328 294 G C -1.097 173.758 174.900 -0.075 0.000 1.133 294 G CA -0.776 44.312 45.100 -0.020 0.000 0.891 294 G HN 0.663 nan 8.290 nan 0.000 0.485 295 L N 0.261 121.426 121.223 -0.097 0.000 2.333 295 L HA 0.524 4.862 4.340 -0.003 0.000 0.263 295 L C -0.390 176.397 176.870 -0.138 0.000 1.014 295 L CA -0.862 53.807 54.840 -0.285 0.000 0.820 295 L CB 1.944 43.751 42.059 -0.420 0.000 1.352 295 L HN 0.718 nan 8.230 nan 0.000 0.421 296 F N 1.311 121.209 119.950 -0.088 0.000 2.905 296 F HA -0.223 4.302 4.527 -0.002 0.000 0.291 296 F C 0.631 176.463 175.800 0.054 0.000 1.002 296 F CA 0.407 58.389 58.000 -0.029 0.000 0.978 296 F CB -2.047 36.957 39.000 0.008 0.000 1.036 296 F HN 0.732 nan 8.300 nan 0.000 0.820 297 H N -1.130 117.986 119.070 0.078 0.000 2.713 297 H HA -0.222 4.332 4.556 -0.003 0.000 0.311 297 H C 0.755 176.132 175.328 0.081 0.000 1.175 297 H CA 0.721 56.807 56.048 0.062 0.000 1.143 297 H CB -1.376 28.423 29.762 0.061 0.000 1.434 297 H HN 0.570 nan 8.280 nan 0.000 0.418 298 N N -1.381 117.391 118.700 0.120 0.000 2.714 298 N HA -0.217 4.521 4.740 -0.003 0.000 0.250 298 N C 1.009 176.667 175.510 0.247 0.000 1.117 298 N CA 1.588 54.718 53.050 0.133 0.000 0.719 298 N CB -0.552 38.008 38.487 0.121 0.000 1.081 298 N HN 0.677 nan 8.380 nan 0.000 0.557 299 K N -0.413 120.106 120.400 0.197 0.000 2.228 299 K HA 0.097 4.416 4.320 -0.003 0.000 0.202 299 K C 0.584 177.226 176.600 0.070 0.000 1.051 299 K CA 0.761 57.119 56.287 0.118 0.000 0.960 299 K CB 0.536 33.067 32.500 0.052 0.000 0.743 299 K HN 0.009 nan 8.250 nan 0.000 0.458 300 V N 1.851 121.810 119.914 0.075 0.000 2.495 300 V HA 0.315 4.434 4.120 -0.003 0.000 0.298 300 V C -0.781 175.325 176.094 0.021 0.000 1.031 300 V CA -0.882 61.411 62.300 -0.010 0.000 0.871 300 V CB 1.628 33.404 31.823 -0.079 0.000 0.988 300 V HN 0.016 nan 8.190 nan 0.000 0.432 301 I N 3.993 124.571 120.570 0.014 0.000 2.389 301 I HA 0.662 4.831 4.170 -0.003 0.000 0.288 301 I C 0.435 176.598 176.117 0.077 0.000 0.999 301 I CA -0.284 61.031 61.300 0.025 0.000 1.129 301 I CB 1.844 39.837 38.000 -0.012 0.000 1.288 301 I HN 0.643 nan 8.210 nan 0.000 0.444 302 A N 5.484 128.379 122.820 0.125 0.000 2.309 302 A HA 0.565 4.884 4.320 -0.003 0.000 0.290 302 A C 0.679 178.325 177.584 0.105 0.000 1.206 302 A CA -0.300 51.861 52.037 0.207 0.000 0.850 302 A CB 0.451 19.648 19.000 0.328 0.000 1.118 302 A HN 0.870 nan 8.150 nan 0.000 0.523 303 V N -0.092 119.872 119.914 0.083 0.000 3.159 303 V HA 0.228 4.346 4.120 -0.003 0.000 0.333 303 V C 0.035 176.142 176.094 0.023 0.000 1.424 303 V CA 0.040 62.370 62.300 0.050 0.000 1.125 303 V CB -0.027 31.836 31.823 0.066 0.000 1.075 303 V HN 0.682 nan 8.190 nan 0.000 0.482 304 D N 2.348 122.747 120.400 -0.003 0.000 2.393 304 D HA 0.231 4.869 4.640 -0.003 0.000 0.232 304 D C 1.121 177.395 176.300 -0.043 0.000 1.192 304 D CA 0.756 54.735 54.000 -0.034 0.000 0.882 304 D CB 1.383 42.135 40.800 -0.081 0.000 1.038 304 D HN 0.559 nan 8.370 nan 0.000 0.499 305 S N 1.389 117.070 115.700 -0.033 0.000 2.583 305 S HA 0.114 4.583 4.470 -0.003 0.000 0.239 305 S C 0.468 175.030 174.600 -0.063 0.000 0.966 305 S CA -0.313 57.861 58.200 -0.044 0.000 0.973 305 S CB -0.193 62.987 63.200 -0.034 0.000 0.794 305 S HN 0.336 nan 8.310 nan 0.000 0.463 306 S N 0.396 116.060 115.700 -0.059 0.000 3.672 306 S HA -0.144 4.324 4.470 -0.003 0.000 0.319 306 S C 0.863 175.424 174.600 -0.065 0.000 1.151 306 S CA 0.708 58.871 58.200 -0.061 0.000 0.911 306 S CB -2.449 60.706 63.200 -0.075 0.000 0.939 306 S HN 0.729 nan 8.310 nan 0.000 0.524 307 I N 1.370 121.908 120.570 -0.053 0.000 2.315 307 I HA -0.321 3.848 4.170 -0.003 0.000 0.251 307 I C 2.449 178.559 176.117 -0.012 0.000 1.125 307 I CA 2.096 63.362 61.300 -0.056 0.000 1.392 307 I CB -0.339 37.640 38.000 -0.036 0.000 1.065 307 I HN 0.602 nan 8.210 nan 0.000 0.424 308 K N 0.788 121.207 120.400 0.031 0.000 2.281 308 K HA -0.132 4.186 4.320 -0.003 0.000 0.203 308 K C 1.699 178.306 176.600 0.012 0.000 1.046 308 K CA 1.367 57.687 56.287 0.055 0.000 0.938 308 K CB -0.514 32.001 32.500 0.025 0.000 0.737 308 K HN 0.211 nan 8.250 nan 0.000 0.458 309 V N 0.914 120.815 119.914 -0.021 0.000 3.041 309 V HA 0.009 4.128 4.120 -0.003 0.000 0.260 309 V C 1.571 177.658 176.094 -0.012 0.000 1.105 309 V CA 1.281 63.565 62.300 -0.026 0.000 1.125 309 V CB -0.405 31.389 31.823 -0.048 0.000 0.730 309 V HN 0.766 nan 8.190 nan 0.000 0.479 310 G N 0.171 108.964 108.800 -0.011 0.000 2.157 310 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.239 310 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.239 310 G C 0.757 175.643 174.900 -0.023 0.000 0.982 310 G CA 0.653 45.763 45.100 0.016 0.000 0.650 310 G HN 0.489 nan 8.290 nan 0.000 0.527 311 K N -0.430 119.914 120.400 -0.093 0.000 2.367 311 K HA 0.408 4.726 4.320 -0.003 0.000 0.198 311 K C 1.052 177.445 176.600 -0.345 0.000 1.132 311 K CA 1.047 57.257 56.287 -0.128 0.000 0.941 311 K CB 0.706 33.148 32.500 -0.096 0.000 1.052 311 K HN 0.766 nan 8.250 nan 0.000 0.507 312 S N -0.909 114.475 115.700 -0.528 0.000 2.611 312 S HA 0.759 5.227 4.470 -0.003 0.000 0.268 312 S C -0.602 173.578 174.600 -0.699 0.000 1.156 312 S CA -0.575 56.915 58.200 -1.185 0.000 0.817 312 S CB 2.007 64.701 63.200 -0.843 0.000 1.122 312 S HN 0.203 nan 8.310 nan 0.000 0.466 313 G N -0.385 108.024 108.800 -0.652 0.000 2.600 313 G HA2 0.676 4.634 3.960 -0.003 0.000 0.293 313 G HA3 0.676 4.634 3.960 -0.003 0.000 0.293 313 G C -2.164 172.730 174.900 -0.009 0.000 1.408 313 G CA -0.795 44.189 45.100 -0.194 0.000 0.782 313 G HN 0.786 nan 8.290 nan 0.000 0.482 314 E N -1.335 118.874 120.200 0.016 0.000 2.429 314 E HA 0.599 4.948 4.350 -0.003 0.000 0.276 314 E C -1.277 175.336 176.600 0.022 0.000 0.953 314 E CA -0.823 55.599 56.400 0.036 0.000 0.787 314 E CB 2.747 32.458 29.700 0.019 0.000 1.307 314 E HN 0.559 nan 8.360 nan 0.000 0.458 315 L N -1.396 119.836 121.223 0.016 0.000 2.277 315 L HA 0.719 5.058 4.340 -0.003 0.000 0.254 315 L C -1.368 175.507 176.870 0.009 0.000 1.044 315 L CA -1.146 53.697 54.840 0.005 0.000 0.842 315 L CB 0.650 42.696 42.059 -0.022 0.000 1.422 315 L HN 0.461 nan 8.230 nan 0.000 0.422 316 L N 1.062 122.295 121.223 0.017 0.000 2.322 316 L HA 0.721 5.059 4.340 -0.003 0.000 0.281 316 L C -1.408 175.482 176.870 0.032 0.000 1.014 316 L CA -0.278 54.577 54.840 0.025 0.000 0.815 316 L CB 1.446 43.530 42.059 0.042 0.000 1.247 316 L HN 0.657 nan 8.230 nan 0.000 0.421 317 L N 5.803 127.046 121.223 0.033 0.000 2.313 317 L HA 0.541 4.880 4.340 -0.003 0.000 0.283 317 L C -1.222 175.685 176.870 0.062 0.000 1.013 317 L CA -0.502 54.376 54.840 0.064 0.000 0.816 317 L CB 1.672 43.768 42.059 0.062 0.000 1.236 317 L HN 0.532 nan 8.230 nan 0.000 0.419 318 L N 4.240 125.519 121.223 0.094 0.000 2.316 318 L HA 0.610 4.948 4.340 -0.003 0.000 0.280 318 L C -0.451 176.463 176.870 0.073 0.000 1.006 318 L CA -0.027 54.851 54.840 0.064 0.000 0.836 318 L CB 1.497 43.603 42.059 0.079 0.000 1.221 318 L HN 0.512 nan 8.230 nan 0.000 0.418 319 E N 2.425 122.653 120.200 0.047 0.000 2.378 319 E HA 0.298 4.647 4.350 -0.003 0.000 0.283 319 E C -0.803 175.811 176.600 0.023 0.000 0.979 319 E CA -0.650 55.772 56.400 0.036 0.000 0.795 319 E CB 1.116 30.843 29.700 0.044 0.000 1.221 319 E HN 0.540 nan 8.360 nan 0.000 0.428 320 N N 2.688 121.397 118.700 0.016 0.000 2.721 320 N HA -0.248 4.491 4.740 -0.003 0.000 0.249 320 N C -0.722 174.799 175.510 0.019 0.000 1.072 320 N CA 1.505 54.564 53.050 0.014 0.000 0.710 320 N CB -1.524 36.970 38.487 0.011 0.000 0.993 320 N HN 0.859 nan 8.380 nan 0.000 0.547 321 N N -1.652 117.062 118.700 0.024 0.000 2.714 321 N HA -0.239 4.500 4.740 -0.003 0.000 0.250 321 N C -0.586 174.939 175.510 0.025 0.000 1.117 321 N CA 1.235 54.303 53.050 0.031 0.000 0.719 321 N CB -0.308 38.199 38.487 0.033 0.000 1.081 321 N HN 0.492 nan 8.380 nan 0.000 0.557 322 R N 0.080 120.588 120.500 0.013 0.000 2.778 322 R HA 0.642 4.980 4.340 -0.003 0.000 0.277 322 R C -0.565 175.723 176.300 -0.020 0.000 0.977 322 R CA -0.851 55.251 56.100 0.003 0.000 0.950 322 R CB 1.492 31.796 30.300 0.008 0.000 1.165 322 R HN 0.006 nan 8.270 nan 0.000 0.474 323 L N 3.482 124.682 121.223 -0.039 0.000 2.305 323 L HA 0.556 4.895 4.340 -0.003 0.000 0.284 323 L C -0.586 176.268 176.870 -0.025 0.000 1.013 323 L CA -0.487 54.317 54.840 -0.060 0.000 0.819 323 L CB 1.325 43.309 42.059 -0.126 0.000 1.227 323 L HN 0.414 nan 8.230 nan 0.000 0.417 324 I N 3.323 123.887 120.570 -0.009 0.000 2.465 324 I HA 0.400 4.569 4.170 -0.003 0.000 0.291 324 I C -0.045 176.074 176.117 0.003 0.000 1.014 324 I CA -0.595 60.706 61.300 0.001 0.000 1.093 324 I CB 2.188 40.195 38.000 0.012 0.000 1.267 324 I HN 0.577 nan 8.210 nan 0.000 0.431 325 R N 4.551 125.052 120.500 0.002 0.000 2.267 325 R HA 0.476 4.814 4.340 -0.003 0.000 0.319 325 R C -0.133 176.171 176.300 0.007 0.000 1.067 325 R CA -0.266 55.837 56.100 0.005 0.000 0.936 325 R CB 0.895 31.197 30.300 0.004 0.000 1.006 325 R HN 0.861 nan 8.270 nan 0.000 0.452 326 G N 5.397 114.202 108.800 0.007 0.000 2.377 326 G HA2 0.380 4.339 3.960 -0.003 0.000 0.316 326 G HA3 0.380 4.339 3.960 -0.003 0.000 0.316 326 G C -0.634 174.279 174.900 0.021 0.000 1.115 326 G CA -0.634 44.469 45.100 0.005 0.000 0.952 326 G HN 0.412 nan 8.290 nan 0.000 0.441 327 L N 1.261 122.499 121.223 0.026 0.000 2.456 327 L HA 0.244 4.582 4.340 -0.003 0.000 0.257 327 L C 1.633 178.558 176.870 0.092 0.000 1.162 327 L CA -0.486 54.387 54.840 0.055 0.000 0.808 327 L CB 0.569 42.653 42.059 0.042 0.000 1.136 327 L HN 0.649 nan 8.230 nan 0.000 0.466 328 Y N 0.567 120.849 120.300 -0.030 0.000 2.333 328 Y HA -0.254 4.295 4.550 -0.002 0.000 0.290 328 Y C 1.839 177.718 175.900 -0.035 0.000 1.144 328 Y CA 1.331 59.410 58.100 -0.036 0.000 1.228 328 Y CB 0.235 38.675 38.460 -0.033 0.000 0.985 328 Y HN 0.884 nan 8.280 nan 0.000 0.542 329 D N -1.348 119.052 120.400 0.001 0.000 2.349 329 D HA 0.077 4.715 4.640 -0.003 0.000 0.224 329 D C 1.655 177.907 176.300 -0.080 0.000 1.029 329 D CA 0.938 54.894 54.000 -0.073 0.000 0.879 329 D CB -0.124 40.668 40.800 -0.014 0.000 0.906 329 D HN 0.411 nan 8.370 nan 0.000 0.528 330 G N -0.046 108.714 108.800 -0.067 0.000 2.194 330 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.236 330 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.236 330 G C 0.550 175.431 174.900 -0.032 0.000 0.987 330 G CA 0.477 45.541 45.100 -0.060 0.000 0.635 330 G HN 0.788 nan 8.290 nan 0.000 0.520 331 T N -0.845 113.698 114.554 -0.019 0.000 2.816 331 T HA 0.753 5.101 4.350 -0.003 0.000 0.282 331 T C 0.136 174.835 174.700 -0.003 0.000 0.993 331 T CA -0.329 61.765 62.100 -0.009 0.000 0.994 331 T CB 1.790 70.655 68.868 -0.004 0.000 1.025 331 T HN 0.445 nan 8.240 nan 0.000 0.529 332 R N 0.744 121.244 120.500 -0.001 0.000 2.744 332 R HA 0.570 4.908 4.340 -0.003 0.000 0.279 332 R C -0.941 175.361 176.300 0.003 0.000 0.977 332 R CA -0.698 55.403 56.100 0.002 0.000 0.906 332 R CB 1.819 32.121 30.300 0.003 0.000 1.197 332 R HN 0.822 nan 8.270 nan 0.000 0.463 333 E N 0.929 121.132 120.200 0.004 0.000 2.275 333 E HA 0.270 4.619 4.350 -0.003 0.000 0.270 333 E C -0.951 175.651 176.600 0.002 0.000 0.882 333 E CA -0.601 55.801 56.400 0.003 0.000 0.758 333 E CB 2.745 32.446 29.700 0.002 0.000 1.195 333 E HN 0.316 nan 8.360 nan 0.000 0.419 334 T N 3.293 117.849 114.554 0.003 0.000 2.851 334 T HA 0.155 4.503 4.350 -0.003 0.000 0.298 334 T C 1.365 176.065 174.700 0.001 0.000 0.977 334 T CA 0.011 62.112 62.100 0.002 0.000 1.126 334 T CB 0.460 69.331 68.868 0.005 0.000 0.916 334 T HN 0.349 nan 8.240 nan 0.000 0.529 335 L N 1.740 122.961 121.223 -0.003 0.000 2.253 335 L HA 0.271 4.610 4.340 -0.003 0.000 0.205 335 L C 1.181 178.054 176.870 0.005 0.000 1.078 335 L CA 0.657 55.495 54.840 -0.004 0.000 0.805 335 L CB 0.110 42.161 42.059 -0.013 0.000 0.963 335 L HN 0.554 nan 8.230 nan 0.000 0.459 336 Q N 0.503 120.305 119.800 0.003 0.000 2.309 336 Q HA 0.294 4.632 4.340 -0.003 0.000 0.273 336 Q C -1.616 174.394 176.000 0.017 0.000 1.040 336 Q CA -0.512 55.303 55.803 0.020 0.000 0.834 336 Q CB 2.475 31.234 28.738 0.035 0.000 1.345 336 Q HN 0.245 nan 8.270 nan 0.000 0.414 337 E N 2.646 122.862 120.200 0.026 0.000 2.314 337 E HA 0.421 4.770 4.350 -0.003 0.000 0.272 337 E C -0.235 176.383 176.600 0.031 0.000 0.884 337 E CA -0.551 55.864 56.400 0.024 0.000 0.753 337 E CB 1.630 31.340 29.700 0.018 0.000 1.213 337 E HN 0.820 nan 8.360 nan 0.000 0.432 338 N N 1.389 120.108 118.700 0.031 0.000 2.468 338 N HA -0.391 4.347 4.740 -0.003 0.000 0.161 338 N C 0.645 176.186 175.510 0.052 0.000 0.341 338 N CA 2.630 55.702 53.050 0.037 0.000 1.610 338 N CB -1.110 37.393 38.487 0.027 0.000 1.308 338 N HN 0.509 nan 8.380 nan 0.000 0.404 339 S N -0.943 114.786 115.700 0.047 0.000 2.900 339 S HA 0.383 4.852 4.470 -0.003 0.000 0.253 339 S C -0.927 173.708 174.600 0.058 0.000 1.029 339 S CA -0.553 57.684 58.200 0.062 0.000 1.096 339 S CB 0.202 63.429 63.200 0.044 0.000 1.067 339 S HN 0.301 nan 8.310 nan 0.000 0.610 340 L N 3.746 124.997 121.223 0.048 0.000 2.278 340 L HA 0.505 4.843 4.340 -0.003 0.000 0.287 340 L C -0.580 176.320 176.870 0.050 0.000 1.072 340 L CA -0.138 54.727 54.840 0.043 0.000 0.819 340 L CB 0.582 42.659 42.059 0.031 0.000 1.176 340 L HN 0.111 nan 8.230 nan 0.000 0.435 341 N N 4.075 122.813 118.700 0.063 0.000 2.520 341 N HA 0.163 4.901 4.740 -0.003 0.000 0.273 341 N C -0.201 175.334 175.510 0.041 0.000 1.155 341 N CA -0.425 52.663 53.050 0.063 0.000 0.967 341 N CB 0.874 39.416 38.487 0.091 0.000 1.092 341 N HN 0.567 nan 8.380 nan 0.000 0.457 342 Q N 0.000 119.816 119.800 0.027 0.000 2.315 342 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 342 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 342 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 342 Q HN 0.000 nan 8.270 nan 0.000 0.481