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 1htt_1_C DATA FIRST_RESID 4 DATA SEQUENCE NIQAIRGMND YLPGETAIWQ RIEGTLKNVL GSYGYSEIRL PIVEQTPLFK DATA SEQUENCE RAIGEVTDVV EKEMYTFEDR NGDSLTLRPE GTAGCVRAGI EHGLLYNQEQ DATA SEQUENCE RLWYIGPMFR HERPQKGRYR QFHQLGCEVF GLQGPDIDAE LIMLTARWWR DATA SEQUENCE ALGISEHVTL ELNSIGSLEA RANYXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXLDEES REHFAGLCKL LESAGIAYTV DATA SEQUENCE NQRLVRGLDY YNRTVFEWVT NXXXXQGTVC AGGRYDGLVE QLGGRATPAV DATA SEQUENCE GFAMGLERLV LLVQAVNPEF KADPVVDIYL VASGADTQSA AMALAERLRD DATA SEQUENCE ELPGVKLMTN HGGGNFKKQF ARADKWGARV AVVLGESEVA NGTAVVKDLR DATA SEQUENCE SGEQTAVAQD SVAAHLRTLL G 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.510 175.510 -0.000 0.000 1.280 4 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 4 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 5 I N 2.119 122.688 120.570 -0.001 0.000 2.823 5 I HA 0.176 4.358 4.170 0.020 0.000 0.290 5 I C 0.720 176.836 176.117 -0.002 0.000 1.091 5 I CA 0.199 61.499 61.300 -0.001 0.000 1.365 5 I CB 1.059 39.058 38.000 -0.002 0.000 1.427 5 I HN 0.406 nan 8.210 nan 0.000 0.583 6 Q N 2.238 122.038 119.800 0.000 0.000 2.572 6 Q HA 0.747 5.099 4.340 0.020 0.000 0.284 6 Q C -0.826 175.174 176.000 -0.001 0.000 1.091 6 Q CA -1.263 54.539 55.803 -0.002 0.000 0.840 6 Q CB 1.815 30.554 28.738 0.001 0.000 1.433 6 Q HN 0.733 nan 8.270 nan 0.000 0.471 7 A N 0.942 123.758 122.820 -0.005 0.000 2.340 7 A HA 0.329 4.661 4.320 0.020 0.000 0.268 7 A C -0.014 177.577 177.584 0.012 0.000 1.100 7 A CA -0.489 51.545 52.037 -0.005 0.000 0.803 7 A CB 0.135 19.121 19.000 -0.023 0.000 1.043 7 A HN 0.498 nan 8.150 nan 0.000 0.488 8 I N 1.484 122.068 120.570 0.024 0.000 2.775 8 I HA -0.025 4.157 4.170 0.020 0.000 0.290 8 I C 1.346 177.493 176.117 0.050 0.000 1.203 8 I CA 0.639 61.967 61.300 0.048 0.000 1.433 8 I CB -0.172 37.868 38.000 0.068 0.000 1.354 8 I HN 0.785 nan 8.210 nan 0.000 0.579 9 R N 3.934 124.467 120.500 0.056 0.000 2.522 9 R HA 0.222 4.575 4.340 0.020 0.000 0.284 9 R C 1.020 177.359 176.300 0.064 0.000 1.032 9 R CA 1.005 57.135 56.100 0.050 0.000 1.049 9 R CB 0.155 30.481 30.300 0.043 0.000 0.956 9 R HN 0.948 nan 8.270 nan 0.000 0.422 10 G N 3.574 112.423 108.800 0.082 0.000 2.143 10 G HA2 -0.271 3.701 3.960 0.020 0.000 0.249 10 G HA3 -0.271 3.701 3.960 0.020 0.000 0.249 10 G C -0.072 174.919 174.900 0.152 0.000 0.981 10 G CA 0.302 45.485 45.100 0.139 0.000 0.665 10 G HN 0.523 nan 8.290 nan 0.000 0.528 11 M N 1.319 120.964 119.600 0.075 0.000 2.134 11 M HA 0.319 4.811 4.480 0.020 0.000 0.310 11 M C -0.446 175.815 176.300 -0.065 0.000 0.966 11 M CA -0.508 54.804 55.300 0.021 0.000 0.922 11 M CB 1.318 33.934 32.600 0.026 0.000 1.537 11 M HN 0.145 nan 8.290 nan 0.000 0.424 12 N N 2.292 120.887 118.700 -0.175 0.000 2.466 12 N HA 0.398 5.150 4.740 0.020 0.000 0.294 12 N C -1.356 173.818 175.510 -0.560 0.000 1.129 12 N CA -0.671 52.141 53.050 -0.396 0.000 0.931 12 N CB 1.738 39.841 38.487 -0.640 0.000 1.193 12 N HN 0.543 nan 8.380 nan 0.000 0.500 13 D N 0.985 121.068 120.400 -0.530 0.000 2.175 13 D HA 0.247 4.899 4.640 0.020 0.000 0.248 13 D C -0.702 175.189 176.300 -0.683 0.000 1.047 13 D CA 0.093 53.819 54.000 -0.456 0.000 0.883 13 D CB 1.165 41.832 40.800 -0.222 0.000 1.180 13 D HN 0.377 nan 8.370 nan 0.000 0.438 14 Y N 1.014 121.205 120.300 -0.181 0.000 2.388 14 Y HA 0.283 4.845 4.550 0.019 0.000 0.328 14 Y C 0.652 176.473 175.900 -0.132 0.000 0.963 14 Y CA -0.646 57.325 58.100 -0.213 0.000 1.240 14 Y CB 0.965 39.156 38.460 -0.449 0.000 1.118 14 Y HN 0.089 nan 8.280 nan 0.000 0.484 15 L N 5.038 126.271 121.223 0.016 0.000 2.476 15 L HA 0.168 4.520 4.340 0.020 0.000 0.255 15 L C -1.164 175.737 176.870 0.051 0.000 1.218 15 L CA -1.577 53.275 54.840 0.020 0.000 0.819 15 L CB 0.513 42.576 42.059 0.007 0.000 1.119 15 L HN 0.371 nan 8.230 nan 0.000 0.485 16 P HA -0.188 nan 4.420 nan 0.000 0.216 16 P C 1.355 178.705 177.300 0.083 0.000 1.157 16 P CA 1.641 64.784 63.100 0.071 0.000 0.880 16 P CB 0.060 31.808 31.700 0.080 0.000 0.791 17 G N -0.451 108.393 108.800 0.074 0.000 2.442 17 G HA2 -0.292 3.680 3.960 0.020 0.000 0.219 17 G HA3 -0.292 3.680 3.960 0.020 0.000 0.219 17 G C 1.602 176.570 174.900 0.113 0.000 1.141 17 G CA 1.115 46.263 45.100 0.080 0.000 0.763 17 G HN 0.325 nan 8.290 nan 0.000 0.554 18 E N 0.563 120.846 120.200 0.138 0.000 2.340 18 E HA -0.033 4.329 4.350 0.020 0.000 0.194 18 E C 2.533 179.300 176.600 0.278 0.000 0.996 18 E CA 1.330 57.861 56.400 0.220 0.000 0.869 18 E CB -0.332 29.517 29.700 0.248 0.000 0.835 18 E HN 0.393 nan 8.360 nan 0.000 0.493 19 T N -2.067 112.580 114.554 0.155 0.000 2.951 19 T HA 0.048 4.410 4.350 0.020 0.000 0.268 19 T C 1.977 176.779 174.700 0.169 0.000 1.073 19 T CA 0.860 63.025 62.100 0.109 0.000 1.134 19 T CB -0.352 68.531 68.868 0.025 0.000 0.884 19 T HN 0.176 nan 8.240 nan 0.000 0.479 20 A N 1.758 124.667 122.820 0.148 0.000 1.908 20 A HA 0.054 4.386 4.320 0.020 0.000 0.218 20 A C 2.333 180.013 177.584 0.160 0.000 1.181 20 A CA 1.509 53.626 52.037 0.133 0.000 0.627 20 A CB -0.856 18.211 19.000 0.111 0.000 0.818 20 A HN 0.603 nan 8.150 nan 0.000 0.445 21 I N -2.815 117.870 120.570 0.192 0.000 2.252 21 I HA -0.261 3.922 4.170 0.020 0.000 0.245 21 I C 2.398 178.595 176.117 0.134 0.000 1.102 21 I CA 1.162 62.570 61.300 0.181 0.000 1.385 21 I CB -0.365 37.716 38.000 0.135 0.000 1.064 21 I HN 0.496 nan 8.210 nan 0.000 0.414 22 W N 1.407 122.688 121.300 -0.032 0.000 2.358 22 W HA -0.204 4.468 4.660 0.020 0.000 0.303 22 W C 2.755 179.237 176.519 -0.062 0.000 1.208 22 W CA 1.291 58.576 57.345 -0.099 0.000 1.274 22 W CB -0.517 28.834 29.460 -0.183 0.000 1.138 22 W HN 0.144 nan 8.180 nan 0.000 0.515 23 Q N -0.432 119.491 119.800 0.205 0.000 2.124 23 Q HA -0.167 4.186 4.340 0.020 0.000 0.202 23 Q C 2.285 178.347 176.000 0.104 0.000 0.977 23 Q CA 1.170 57.050 55.803 0.128 0.000 0.850 23 Q CB -0.347 28.454 28.738 0.105 0.000 0.901 23 Q HN 0.218 nan 8.270 nan 0.000 0.429 24 R N 0.399 120.978 120.500 0.133 0.000 2.075 24 R HA -0.066 4.286 4.340 0.020 0.000 0.232 24 R C 2.195 178.592 176.300 0.163 0.000 1.126 24 R CA 1.124 57.325 56.100 0.169 0.000 0.963 24 R CB -0.280 30.196 30.300 0.294 0.000 0.858 24 R HN 0.335 nan 8.270 nan 0.000 0.435 25 I N 0.624 121.228 120.570 0.058 0.000 2.315 25 I HA -0.228 3.955 4.170 0.020 0.000 0.248 25 I C 1.928 177.964 176.117 -0.135 0.000 1.117 25 I CA 1.363 62.587 61.300 -0.127 0.000 1.404 25 I CB -0.187 37.590 38.000 -0.372 0.000 1.071 25 I HN 0.198 nan 8.210 nan 0.000 0.419 26 E N 0.743 120.898 120.200 -0.075 0.000 2.107 26 E HA -0.108 4.255 4.350 0.020 0.000 0.191 26 E C 2.326 178.895 176.600 -0.052 0.000 0.982 26 E CA 0.985 57.340 56.400 -0.075 0.000 0.809 26 E CB -0.306 29.403 29.700 0.015 0.000 0.756 26 E HN 0.557 nan 8.360 nan 0.000 0.459 27 G N 1.032 109.834 108.800 0.004 0.000 2.476 27 G HA2 -0.325 3.647 3.960 0.020 0.000 0.218 27 G HA3 -0.325 3.647 3.960 0.020 0.000 0.218 27 G C 1.656 176.558 174.900 0.003 0.000 1.164 27 G CA 1.541 46.654 45.100 0.021 0.000 0.768 27 G HN 0.197 nan 8.290 nan 0.000 0.560 28 T N 1.468 116.024 114.554 0.003 0.000 2.684 28 T HA -0.074 4.288 4.350 0.020 0.000 0.267 28 T C 2.439 177.121 174.700 -0.030 0.000 1.036 28 T CA 1.208 63.313 62.100 0.008 0.000 1.148 28 T CB -0.245 68.643 68.868 0.032 0.000 0.863 28 T HN 0.180 nan 8.240 nan 0.000 0.436 29 L N 0.330 121.456 121.223 -0.163 0.000 2.056 29 L HA -0.078 4.274 4.340 0.020 0.000 0.207 29 L C 2.650 179.476 176.870 -0.074 0.000 1.078 29 L CA 1.402 56.078 54.840 -0.274 0.000 0.749 29 L CB -0.513 41.161 42.059 -0.642 0.000 0.901 29 L HN 0.214 nan 8.230 nan 0.000 0.433 30 K N -0.113 120.176 120.400 -0.184 0.000 2.097 30 K HA -0.178 4.155 4.320 0.020 0.000 0.206 30 K C 1.999 178.555 176.600 -0.074 0.000 1.049 30 K CA 1.269 57.408 56.287 -0.247 0.000 0.933 30 K CB -0.297 32.131 32.500 -0.121 0.000 0.717 30 K HN 0.304 nan 8.250 nan 0.000 0.442 31 N N 1.049 119.750 118.700 0.001 0.000 2.043 31 N HA -0.164 4.589 4.740 0.020 0.000 0.193 31 N C 1.757 177.298 175.510 0.052 0.000 1.037 31 N CA 1.508 54.583 53.050 0.041 0.000 0.851 31 N CB -0.002 38.513 38.487 0.046 0.000 1.027 31 N HN -0.065 nan 8.380 nan 0.000 0.422 32 V N 1.659 121.619 119.914 0.077 0.000 2.469 32 V HA -0.199 3.933 4.120 0.020 0.000 0.251 32 V C 2.406 178.488 176.094 -0.020 0.000 1.064 32 V CA 1.171 63.515 62.300 0.073 0.000 1.066 32 V CB -0.377 31.521 31.823 0.126 0.000 0.667 32 V HN 0.292 nan 8.190 nan 0.000 0.461 33 L N 0.045 121.213 121.223 -0.092 0.000 2.179 33 L HA 0.056 4.408 4.340 0.020 0.000 0.208 33 L C 2.592 179.457 176.870 -0.010 0.000 1.096 33 L CA 1.381 56.076 54.840 -0.241 0.000 0.779 33 L CB -0.886 40.910 42.059 -0.438 0.000 0.922 33 L HN 0.415 nan 8.230 nan 0.000 0.443 34 G N -0.299 108.544 108.800 0.072 0.000 2.418 34 G HA2 -0.288 3.684 3.960 0.020 0.000 0.217 34 G HA3 -0.288 3.684 3.960 0.020 0.000 0.217 34 G C 1.759 176.738 174.900 0.132 0.000 1.158 34 G CA 0.973 46.164 45.100 0.152 0.000 0.771 34 G HN 0.487 nan 8.290 nan 0.000 0.545 35 S N -0.501 115.265 115.700 0.111 0.000 2.469 35 S HA -0.063 4.419 4.470 0.020 0.000 0.238 35 S C 1.861 176.470 174.600 0.014 0.000 0.998 35 S CA 0.918 59.154 58.200 0.059 0.000 0.957 35 S CB -0.453 62.766 63.200 0.032 0.000 0.764 35 S HN 0.410 nan 8.310 nan 0.000 0.514 36 Y N 1.475 121.705 120.300 -0.116 0.000 2.457 36 Y HA 0.431 4.994 4.550 0.021 0.000 0.263 36 Y C 1.916 177.870 175.900 0.090 0.000 1.164 36 Y CA -0.481 57.547 58.100 -0.120 0.000 1.274 36 Y CB 0.004 38.213 38.460 -0.418 0.000 1.097 36 Y HN 0.409 nan 8.280 nan 0.000 0.523 37 G N -1.021 107.958 108.800 0.300 0.000 2.131 37 G HA2 -0.279 3.693 3.960 0.020 0.000 0.223 37 G HA3 -0.279 3.693 3.960 0.020 0.000 0.223 37 G C -0.452 174.733 174.900 0.477 0.000 0.990 37 G CA -0.538 44.757 45.100 0.325 0.000 0.671 37 G HN 0.138 nan 8.290 nan 0.000 0.521 38 Y N 1.998 122.433 120.300 0.226 0.000 2.335 38 Y HA 0.556 5.118 4.550 0.020 0.000 0.331 38 Y C 1.105 177.233 175.900 0.380 0.000 1.094 38 Y CA -0.913 57.363 58.100 0.293 0.000 1.253 38 Y CB 1.314 39.972 38.460 0.330 0.000 1.203 38 Y HN 0.202 nan 8.280 nan 0.000 0.508 39 S N 2.198 118.084 115.700 0.310 0.000 2.578 39 S HA 0.288 4.770 4.470 0.020 0.000 0.283 39 S C -0.307 174.152 174.600 -0.235 0.000 1.195 39 S CA -1.168 57.100 58.200 0.113 0.000 1.050 39 S CB 1.477 64.703 63.200 0.044 0.000 1.012 39 S HN 0.635 nan 8.310 nan 0.000 0.511 40 E N 1.386 121.284 120.200 -0.504 0.000 2.313 40 E HA 0.449 4.811 4.350 0.020 0.000 0.276 40 E C -1.103 175.230 176.600 -0.445 0.000 1.031 40 E CA -0.374 55.449 56.400 -0.962 0.000 0.857 40 E CB 0.579 29.710 29.700 -0.948 0.000 1.040 40 E HN 0.607 nan 8.360 nan 0.000 0.408 41 I N 3.973 124.340 120.570 -0.338 0.000 2.498 41 I HA 0.391 4.573 4.170 0.020 0.000 0.290 41 I C -0.968 175.091 176.117 -0.097 0.000 1.032 41 I CA -0.866 60.347 61.300 -0.144 0.000 1.073 41 I CB 1.094 39.071 38.000 -0.039 0.000 1.251 41 I HN 0.571 nan 8.210 nan 0.000 0.426 42 R N 7.361 127.809 120.500 -0.087 0.000 2.338 42 R HA 0.691 5.043 4.340 0.020 0.000 0.317 42 R C -1.394 174.878 176.300 -0.046 0.000 0.968 42 R CA -0.554 55.518 56.100 -0.047 0.000 0.849 42 R CB 1.644 31.917 30.300 -0.045 0.000 1.128 42 R HN 0.535 nan 8.270 nan 0.000 0.448 43 L N 3.530 124.732 121.223 -0.036 0.000 2.341 43 L HA 0.590 4.942 4.340 0.020 0.000 0.267 43 L C -1.887 174.974 176.870 -0.015 0.000 1.009 43 L CA -2.346 52.468 54.840 -0.044 0.000 0.819 43 L CB 1.701 43.710 42.059 -0.084 0.000 1.323 43 L HN 0.421 nan 8.230 nan 0.000 0.425 44 P HA 0.144 nan 4.420 nan 0.000 0.267 44 P C 0.687 178.014 177.300 0.045 0.000 1.200 44 P CA -0.093 63.021 63.100 0.024 0.000 0.772 44 P CB 1.238 32.955 31.700 0.027 0.000 0.855 45 I N 0.447 121.050 120.570 0.055 0.000 2.617 45 I HA -0.062 4.120 4.170 0.020 0.000 0.256 45 I C 0.834 176.994 176.117 0.071 0.000 1.167 45 I CA 0.897 62.241 61.300 0.074 0.000 1.469 45 I CB 0.187 38.230 38.000 0.071 0.000 1.098 45 I HN 0.065 nan 8.210 nan 0.000 0.436 46 V N 2.097 122.054 119.914 0.072 0.000 2.459 46 V HA 0.331 4.463 4.120 0.020 0.000 0.295 46 V C -0.133 176.027 176.094 0.110 0.000 1.029 46 V CA -0.518 61.833 62.300 0.086 0.000 0.874 46 V CB 1.950 33.826 31.823 0.088 0.000 0.985 46 V HN 0.105 nan 8.190 nan 0.000 0.438 47 E N 2.547 122.863 120.200 0.194 0.000 2.404 47 E HA 0.461 4.823 4.350 0.020 0.000 0.264 47 E C -1.060 175.599 176.600 0.099 0.000 0.946 47 E CA -0.947 55.535 56.400 0.136 0.000 0.806 47 E CB 1.903 31.670 29.700 0.112 0.000 1.334 47 E HN 0.592 nan 8.360 nan 0.000 0.429 48 Q N 0.382 120.176 119.800 -0.010 0.000 2.314 48 Q HA 0.164 4.516 4.340 0.020 0.000 0.258 48 Q C 0.783 176.798 176.000 0.026 0.000 0.954 48 Q CA 0.063 55.849 55.803 -0.028 0.000 0.890 48 Q CB 0.820 29.519 28.738 -0.066 0.000 1.210 48 Q HN 0.480 nan 8.270 nan 0.000 0.410 49 T N 2.678 117.270 114.554 0.063 0.000 2.803 49 T HA -0.107 4.256 4.350 0.020 0.000 0.269 49 T C -1.136 173.623 174.700 0.098 0.000 1.052 49 T CA 1.026 63.218 62.100 0.153 0.000 1.136 49 T CB -0.817 68.085 68.868 0.058 0.000 0.864 49 T HN 0.576 nan 8.240 nan 0.000 0.467 50 P HA 0.020 nan 4.420 nan 0.000 0.220 50 P C 1.687 178.947 177.300 -0.067 0.000 1.148 50 P CA 0.502 63.591 63.100 -0.018 0.000 0.803 50 P CB -0.154 31.525 31.700 -0.034 0.000 0.782 51 L N -0.587 120.527 121.223 -0.181 0.000 1.989 51 L HA -0.153 4.199 4.340 0.020 0.000 0.211 51 L C 2.338 179.007 176.870 -0.336 0.000 1.071 51 L CA 2.094 56.720 54.840 -0.357 0.000 0.749 51 L CB -1.437 40.219 42.059 -0.673 0.000 0.890 51 L HN -0.207 nan 8.230 nan 0.000 0.431 52 F N -0.121 119.837 119.950 0.012 0.000 2.186 52 F HA -0.124 4.411 4.527 0.013 0.000 0.299 52 F C 2.397 178.217 175.800 0.033 0.000 1.090 52 F CA 1.279 59.298 58.000 0.032 0.000 1.307 52 F CB -0.734 38.287 39.000 0.035 0.000 1.019 52 F HN 0.029 nan 8.300 nan 0.000 0.489 53 K N -0.112 120.392 120.400 0.172 0.000 2.057 53 K HA -0.150 4.182 4.320 0.020 0.000 0.207 53 K C 2.296 178.935 176.600 0.065 0.000 1.049 53 K CA 1.217 57.566 56.287 0.103 0.000 0.931 53 K CB -0.192 32.349 32.500 0.069 0.000 0.714 53 K HN 0.143 nan 8.250 nan 0.000 0.440 54 R N 0.098 120.616 120.500 0.029 0.000 2.119 54 R HA 0.003 4.355 4.340 0.020 0.000 0.222 54 R C 2.084 178.406 176.300 0.036 0.000 1.088 54 R CA 0.959 57.069 56.100 0.017 0.000 0.984 54 R CB 0.077 30.367 30.300 -0.015 0.000 0.884 54 R HN 0.153 nan 8.270 nan 0.000 0.447 55 A N 0.998 123.842 122.820 0.040 0.000 1.850 55 A HA -0.064 4.269 4.320 0.020 0.000 0.212 55 A C 1.953 179.667 177.584 0.217 0.000 1.208 55 A CA 0.989 53.086 52.037 0.101 0.000 0.609 55 A CB -0.366 18.660 19.000 0.042 0.000 0.860 55 A HN 0.409 nan 8.150 nan 0.000 0.448 56 I N -2.776 117.909 120.570 0.192 0.000 3.059 56 I HA 0.447 4.629 4.170 0.020 0.000 0.270 56 I C 0.822 176.959 176.117 0.033 0.000 1.238 56 I CA 0.983 62.341 61.300 0.097 0.000 1.478 56 I CB -0.120 37.947 38.000 0.111 0.000 1.097 56 I HN 0.653 nan 8.210 nan 0.000 0.455 57 G N 0.979 109.819 108.800 0.066 0.000 2.906 57 G HA2 -0.123 3.849 3.960 0.020 0.000 0.686 57 G HA3 -0.123 3.849 3.960 0.020 0.000 0.686 57 G C 0.032 174.960 174.900 0.047 0.000 1.170 57 G CA -0.136 44.992 45.100 0.047 0.000 0.775 57 G HN 0.140 nan 8.290 nan 0.000 0.630 58 E N -0.176 120.049 120.200 0.041 0.000 2.031 58 E HA -0.139 4.223 4.350 0.020 0.000 0.193 58 E C 2.345 178.963 176.600 0.030 0.000 0.994 58 E CA 2.063 58.485 56.400 0.036 0.000 0.800 58 E CB -0.326 29.391 29.700 0.028 0.000 0.752 58 E HN 1.319 nan 8.360 nan 0.000 0.447 59 V N 0.787 120.717 119.914 0.026 0.000 2.052 59 V HA 0.254 4.386 4.120 0.020 0.000 0.281 59 V C -0.229 175.879 176.094 0.022 0.000 1.668 59 V CA -0.231 62.082 62.300 0.022 0.000 1.621 59 V CB -0.708 31.127 31.823 0.020 0.000 1.488 59 V HN -0.085 nan 8.190 nan 0.000 0.513 60 T N 0.001 114.570 114.554 0.024 0.000 2.900 60 T HA 0.404 4.766 4.350 0.020 0.000 0.295 60 T C 0.287 175.003 174.700 0.027 0.000 1.044 60 T CA -0.451 61.664 62.100 0.024 0.000 0.995 60 T CB 2.085 70.966 68.868 0.022 0.000 1.072 60 T HN 0.322 nan 8.240 nan 0.000 0.473 61 D N 0.946 121.362 120.400 0.026 0.000 2.182 61 D HA -0.106 4.546 4.640 0.020 0.000 0.201 61 D C 2.219 178.542 176.300 0.038 0.000 0.986 61 D CA 0.787 54.803 54.000 0.028 0.000 0.847 61 D CB -0.216 40.599 40.800 0.026 0.000 0.942 61 D HN 0.306 nan 8.370 nan 0.000 0.467 62 V N 0.700 120.642 119.914 0.047 0.000 2.237 62 V HA -0.214 3.918 4.120 0.020 0.000 0.245 62 V C 2.684 178.809 176.094 0.052 0.000 1.046 62 V CA 1.192 63.529 62.300 0.061 0.000 1.007 62 V CB -0.707 31.159 31.823 0.072 0.000 0.638 62 V HN 0.058 nan 8.190 nan 0.000 0.445 63 V N -0.420 119.525 119.914 0.052 0.000 2.244 63 V HA -0.231 3.901 4.120 0.020 0.000 0.244 63 V C 2.493 178.606 176.094 0.032 0.000 1.042 63 V CA 2.034 64.365 62.300 0.051 0.000 1.006 63 V CB -0.620 31.240 31.823 0.062 0.000 0.641 63 V HN 0.564 nan 8.190 nan 0.000 0.446 64 E N 0.051 120.267 120.200 0.027 0.000 2.086 64 E HA -0.275 4.088 4.350 0.020 0.000 0.200 64 E C 1.715 178.319 176.600 0.007 0.000 1.012 64 E CA 1.869 58.279 56.400 0.016 0.000 0.812 64 E CB -0.010 29.699 29.700 0.016 0.000 0.743 64 E HN 0.618 nan 8.360 nan 0.000 0.453 65 K N -1.569 118.838 120.400 0.013 0.000 2.558 65 K HA 0.156 4.488 4.320 0.020 0.000 0.215 65 K C 1.039 177.648 176.600 0.016 0.000 1.298 65 K CA 0.008 56.297 56.287 0.005 0.000 1.008 65 K CB 0.744 33.253 32.500 0.015 0.000 1.073 65 K HN -0.131 nan 8.250 nan 0.000 0.606 66 E N 0.772 120.995 120.200 0.039 0.000 2.447 66 E HA 0.234 4.596 4.350 0.020 0.000 0.204 66 E C 0.038 176.686 176.600 0.079 0.000 0.977 66 E CA 0.062 56.512 56.400 0.083 0.000 0.950 66 E CB 0.487 30.255 29.700 0.114 0.000 0.975 66 E HN 0.146 nan 8.360 nan 0.000 0.496 67 M N 0.708 120.327 119.600 0.031 0.000 2.243 67 M HA 0.120 4.612 4.480 0.020 0.000 0.341 67 M C -0.678 175.623 176.300 0.001 0.000 1.130 67 M CA 0.119 55.440 55.300 0.034 0.000 1.162 67 M CB 0.348 32.939 32.600 -0.014 0.000 1.497 67 M HN -0.046 nan 8.290 nan 0.000 0.456 68 Y N 1.473 121.802 120.300 0.049 0.000 2.535 68 Y HA 0.236 4.799 4.550 0.022 0.000 0.349 68 Y C 0.302 176.252 175.900 0.084 0.000 0.992 68 Y CA -0.152 57.995 58.100 0.079 0.000 1.248 68 Y CB 0.341 38.844 38.460 0.073 0.000 1.124 68 Y HN 0.544 nan 8.280 nan 0.000 0.520 69 T N 5.122 119.761 114.554 0.141 0.000 2.925 69 T HA 0.736 5.098 4.350 0.020 0.000 0.285 69 T C -0.859 173.971 174.700 0.216 0.000 1.021 69 T CA -0.557 61.600 62.100 0.095 0.000 1.042 69 T CB 1.056 69.932 68.868 0.014 0.000 1.037 69 T HN 0.393 nan 8.240 nan 0.000 0.481 70 F N -1.478 118.481 119.950 0.015 0.000 2.741 70 F HA 0.665 5.184 4.527 -0.013 0.000 0.311 70 F C -1.068 174.736 175.800 0.007 0.000 1.149 70 F CA -1.301 56.704 58.000 0.008 0.000 0.930 70 F CB 1.135 40.141 39.000 0.010 0.000 1.312 70 F HN 0.376 nan 8.300 nan 0.000 0.450 71 E N 1.275 121.594 120.200 0.198 0.000 2.216 71 E HA 0.256 4.618 4.350 0.020 0.000 0.279 71 E C -1.448 175.246 176.600 0.157 0.000 0.997 71 E CA -0.782 55.662 56.400 0.074 0.000 0.817 71 E CB 1.754 31.491 29.700 0.062 0.000 1.096 71 E HN 0.608 nan 8.360 nan 0.000 0.393 72 D N 0.857 121.286 120.400 0.048 0.000 2.348 72 D HA 0.094 4.746 4.640 0.020 0.000 0.249 72 D C 0.309 176.648 176.300 0.065 0.000 1.110 72 D CA -0.302 53.753 54.000 0.091 0.000 0.967 72 D CB 0.849 41.661 40.800 0.020 0.000 1.139 72 D HN 0.216 nan 8.370 nan 0.000 0.466 73 R N 0.681 121.220 120.500 0.066 0.000 2.400 73 R HA -0.014 4.338 4.340 0.020 0.000 0.207 73 R C 0.280 176.594 176.300 0.024 0.000 1.192 73 R CA 0.620 56.744 56.100 0.041 0.000 1.181 73 R CB -0.938 29.385 30.300 0.037 0.000 0.947 73 R HN 0.468 nan 8.270 nan 0.000 0.479 74 N N -3.167 115.543 118.700 0.017 0.000 2.193 74 N HA 0.094 4.846 4.740 0.020 0.000 0.236 74 N C 0.755 176.265 175.510 -0.001 0.000 1.347 74 N CA 0.041 53.095 53.050 0.006 0.000 0.812 74 N CB 1.287 39.775 38.487 0.002 0.000 1.297 74 N HN 0.046 nan 8.380 nan 0.000 0.499 75 G N 0.852 109.654 108.800 0.002 0.000 2.320 75 G HA2 -0.304 3.668 3.960 0.020 0.000 0.242 75 G HA3 -0.304 3.668 3.960 0.020 0.000 0.242 75 G C -0.400 174.488 174.900 -0.019 0.000 1.033 75 G CA 0.372 45.469 45.100 -0.005 0.000 0.620 75 G HN 0.455 nan 8.290 nan 0.000 0.517 76 D N 1.205 121.588 120.400 -0.029 0.000 2.533 76 D HA 0.417 5.070 4.640 0.020 0.000 0.236 76 D C 0.506 176.752 176.300 -0.090 0.000 1.137 76 D CA 0.957 54.925 54.000 -0.053 0.000 0.867 76 D CB 1.150 41.915 40.800 -0.058 0.000 1.170 76 D HN 0.241 nan 8.370 nan 0.000 0.474 77 S N 1.736 117.377 115.700 -0.098 0.000 2.513 77 S HA 0.449 4.931 4.470 0.020 0.000 0.276 77 S C -0.801 173.672 174.600 -0.212 0.000 1.254 77 S CA -0.752 57.361 58.200 -0.144 0.000 1.053 77 S CB 0.169 63.320 63.200 -0.081 0.000 0.958 77 S HN 0.208 nan 8.310 nan 0.000 0.491 78 L N 4.227 125.191 121.223 -0.432 0.000 2.365 78 L HA 0.591 4.943 4.340 0.020 0.000 0.273 78 L C -0.040 176.519 176.870 -0.519 0.000 1.000 78 L CA -0.055 54.461 54.840 -0.540 0.000 0.819 78 L CB 2.190 43.697 42.059 -0.919 0.000 1.284 78 L HN 0.614 nan 8.230 nan 0.000 0.418 79 T N 3.258 117.712 114.554 -0.168 0.000 2.881 79 T HA 0.523 4.885 4.350 0.020 0.000 0.290 79 T C -0.602 174.085 174.700 -0.022 0.000 1.000 79 T CA -0.556 61.513 62.100 -0.053 0.000 0.978 79 T CB 1.374 70.244 68.868 0.003 0.000 0.997 79 T HN 0.105 nan 8.240 nan 0.000 0.443 80 L N 4.046 125.268 121.223 -0.001 0.000 2.455 80 L HA 0.287 4.639 4.340 0.020 0.000 0.272 80 L C 1.188 177.972 176.870 -0.144 0.000 1.174 80 L CA -0.014 54.769 54.840 -0.095 0.000 0.869 80 L CB 0.086 41.961 42.059 -0.306 0.000 1.130 80 L HN 0.601 nan 8.230 nan 0.000 0.474 81 R N 5.687 126.131 120.500 -0.094 0.000 2.570 81 R HA 0.163 4.516 4.340 0.020 0.000 0.277 81 R C -2.120 174.087 176.300 -0.155 0.000 1.039 81 R CA -0.903 55.047 56.100 -0.250 0.000 1.065 81 R CB 0.105 30.442 30.300 0.061 0.000 0.964 81 R HN 0.438 nan 8.270 nan 0.000 0.428 82 P HA 0.034 nan 4.420 nan 0.000 0.252 82 P C -0.981 176.360 177.300 0.067 0.000 1.211 82 P CA 0.596 63.678 63.100 -0.030 0.000 0.824 82 P CB 0.536 32.232 31.700 -0.007 0.000 1.077 83 E N -2.361 117.889 120.200 0.085 0.000 2.423 83 E HA 0.576 4.938 4.350 0.020 0.000 0.280 83 E C 0.308 177.006 176.600 0.163 0.000 1.030 83 E CA -0.916 55.594 56.400 0.183 0.000 0.812 83 E CB 0.082 29.936 29.700 0.257 0.000 1.313 83 E HN -0.195 nan 8.360 nan 0.000 0.456 84 G N -0.299 108.570 108.800 0.115 0.000 2.921 84 G HA2 0.010 3.982 3.960 0.020 0.000 0.213 84 G HA3 0.010 3.982 3.960 0.020 0.000 0.213 84 G C 0.756 175.567 174.900 -0.149 0.000 1.143 84 G CA 0.612 45.596 45.100 -0.194 0.000 0.764 84 G HN 0.479 nan 8.290 nan 0.000 0.542 85 T N 1.928 116.536 114.554 0.089 0.000 2.684 85 T HA -0.072 4.290 4.350 0.020 0.000 0.267 85 T C 2.818 177.462 174.700 -0.094 0.000 1.036 85 T CA 1.520 63.621 62.100 0.002 0.000 1.148 85 T CB -0.332 68.425 68.868 -0.185 0.000 0.863 85 T HN 0.313 nan 8.240 nan 0.000 0.436 86 A N 1.712 124.498 122.820 -0.057 0.000 1.883 86 A HA 0.074 4.406 4.320 0.020 0.000 0.217 86 A C 2.703 180.210 177.584 -0.130 0.000 1.186 86 A CA 1.956 53.922 52.037 -0.118 0.000 0.624 86 A CB -1.530 17.407 19.000 -0.105 0.000 0.822 86 A HN 0.523 nan 8.150 nan 0.000 0.444 87 G N -1.272 107.478 108.800 -0.082 0.000 2.442 87 G HA2 -0.302 3.670 3.960 0.020 0.000 0.219 87 G HA3 -0.302 3.670 3.960 0.020 0.000 0.219 87 G C 1.718 176.578 174.900 -0.067 0.000 1.141 87 G CA 1.255 46.305 45.100 -0.085 0.000 0.763 87 G HN 0.562 nan 8.290 nan 0.000 0.554 88 C N -0.186 119.088 119.300 -0.043 0.000 2.442 88 C HA -0.030 4.442 4.460 0.020 0.000 0.279 88 C C 3.098 178.122 174.990 0.057 0.000 1.237 88 C CA 1.169 60.220 59.018 0.056 0.000 1.722 88 C CB -0.985 26.889 27.740 0.224 0.000 2.056 88 C HN 0.280 nan 8.230 nan 0.000 0.469 89 V N 1.509 121.479 119.914 0.092 0.000 2.324 89 V HA -0.250 3.882 4.120 0.020 0.000 0.250 89 V C 2.780 178.831 176.094 -0.072 0.000 1.060 89 V CA 2.378 64.686 62.300 0.015 0.000 1.042 89 V CB -0.930 30.937 31.823 0.072 0.000 0.650 89 V HN 0.529 nan 8.190 nan 0.000 0.450 90 R N 0.092 120.550 120.500 -0.070 0.000 2.081 90 R HA -0.158 4.194 4.340 0.020 0.000 0.235 90 R C 2.304 178.582 176.300 -0.036 0.000 1.131 90 R CA 1.761 57.816 56.100 -0.076 0.000 0.960 90 R CB -0.439 29.798 30.300 -0.105 0.000 0.856 90 R HN 0.502 nan 8.270 nan 0.000 0.436 91 A N 0.136 122.950 122.820 -0.011 0.000 1.930 91 A HA -0.051 4.281 4.320 0.020 0.000 0.217 91 A C 2.303 179.937 177.584 0.084 0.000 1.175 91 A CA 1.643 53.725 52.037 0.075 0.000 0.627 91 A CB -0.976 18.020 19.000 -0.005 0.000 0.815 91 A HN 0.558 nan 8.150 nan 0.000 0.443 92 G N 0.375 109.139 108.800 -0.059 0.000 2.453 92 G HA2 -0.208 3.765 3.960 0.020 0.000 0.215 92 G HA3 -0.208 3.765 3.960 0.020 0.000 0.215 92 G C 1.514 176.354 174.900 -0.099 0.000 1.201 92 G CA 1.203 46.213 45.100 -0.150 0.000 0.784 92 G HN 0.473 nan 8.290 nan 0.000 0.545 93 I N 0.509 121.015 120.570 -0.107 0.000 2.208 93 I HA -0.153 4.030 4.170 0.020 0.000 0.245 93 I C 2.640 178.711 176.117 -0.077 0.000 1.097 93 I CA 1.511 62.759 61.300 -0.086 0.000 1.363 93 I CB -0.248 37.701 38.000 -0.085 0.000 1.051 93 I HN 0.272 nan 8.210 nan 0.000 0.413 94 E N 0.109 120.267 120.200 -0.070 0.000 2.204 94 E HA -0.210 4.152 4.350 0.020 0.000 0.194 94 E C 1.825 178.232 176.600 -0.321 0.000 0.989 94 E CA 0.969 57.272 56.400 -0.162 0.000 0.824 94 E CB 0.114 29.724 29.700 -0.149 0.000 0.756 94 E HN 0.593 nan 8.360 nan 0.000 0.477 95 H N -1.708 117.324 119.070 -0.063 0.000 2.575 95 H HA 0.154 4.721 4.556 0.019 0.000 0.267 95 H C 1.055 176.357 175.328 -0.044 0.000 0.966 95 H CA 0.727 56.745 56.048 -0.051 0.000 1.165 95 H CB 1.337 31.069 29.762 -0.051 0.000 1.433 95 H HN 0.362 nan 8.280 nan 0.000 0.544 96 G N 1.428 110.238 108.800 0.018 0.000 2.136 96 G HA2 -0.251 3.721 3.960 0.020 0.000 0.242 96 G HA3 -0.251 3.721 3.960 0.020 0.000 0.242 96 G C 1.069 175.985 174.900 0.027 0.000 0.989 96 G CA 0.425 45.535 45.100 0.017 0.000 0.682 96 G HN 0.374 nan 8.290 nan 0.000 0.522 97 L N -0.749 120.477 121.223 0.005 0.000 2.418 97 L HA 0.256 4.608 4.340 0.020 0.000 0.218 97 L C 2.531 179.368 176.870 -0.056 0.000 1.125 97 L CA 0.773 55.598 54.840 -0.025 0.000 0.835 97 L CB -0.212 41.814 42.059 -0.055 0.000 0.953 97 L HN 0.355 nan 8.230 nan 0.000 0.454 98 L N -2.223 118.955 121.223 -0.074 0.000 2.575 98 L HA 0.087 4.439 4.340 0.020 0.000 0.228 98 L C 0.645 177.535 176.870 0.033 0.000 1.075 98 L CA -0.280 54.503 54.840 -0.095 0.000 0.867 98 L CB -0.145 41.759 42.059 -0.258 0.000 1.097 98 L HN 0.043 nan 8.230 nan 0.000 0.485 99 Y N 3.045 123.310 120.300 -0.059 0.000 2.537 99 Y HA 0.072 4.635 4.550 0.021 0.000 0.339 99 Y C 0.846 176.736 175.900 -0.017 0.000 1.066 99 Y CA -0.377 57.703 58.100 -0.032 0.000 1.357 99 Y CB -0.467 37.975 38.460 -0.031 0.000 1.175 99 Y HN 0.202 nan 8.280 nan 0.000 0.525 100 N N 3.493 122.002 118.700 -0.319 0.000 2.747 100 N HA -0.281 4.471 4.740 0.020 0.000 0.249 100 N C -0.961 174.452 175.510 -0.161 0.000 1.107 100 N CA 0.839 53.679 53.050 -0.350 0.000 0.707 100 N CB -0.581 37.562 38.487 -0.574 0.000 1.054 100 N HN 0.733 nan 8.380 nan 0.000 0.555 101 Q N -0.097 119.659 119.800 -0.073 0.000 2.528 101 Q HA 0.519 4.871 4.340 0.020 0.000 0.289 101 Q C -0.977 175.028 176.000 0.009 0.000 1.091 101 Q CA -0.732 55.053 55.803 -0.030 0.000 0.797 101 Q CB 2.353 31.081 28.738 -0.017 0.000 1.466 101 Q HN 0.207 nan 8.270 nan 0.000 0.436 102 E N 1.006 121.217 120.200 0.019 0.000 2.222 102 E HA 0.289 4.652 4.350 0.020 0.000 0.267 102 E C -1.409 175.220 176.600 0.048 0.000 0.884 102 E CA -0.499 55.925 56.400 0.040 0.000 0.764 102 E CB 1.230 30.942 29.700 0.019 0.000 1.169 102 E HN 0.305 nan 8.360 nan 0.000 0.413 103 Q N 3.080 122.933 119.800 0.087 0.000 2.315 103 Q HA 0.401 4.753 4.340 0.020 0.000 0.273 103 Q C -1.044 174.961 176.000 0.008 0.000 1.053 103 Q CA -0.600 55.252 55.803 0.081 0.000 0.817 103 Q CB 2.365 31.205 28.738 0.171 0.000 1.326 103 Q HN 0.543 nan 8.270 nan 0.000 0.423 104 R N 2.218 122.640 120.500 -0.131 0.000 2.352 104 R HA 0.515 4.867 4.340 0.020 0.000 0.304 104 R C -0.628 175.453 176.300 -0.365 0.000 1.104 104 R CA -0.563 55.253 56.100 -0.473 0.000 0.991 104 R CB 0.919 30.762 30.300 -0.763 0.000 1.140 104 R HN 0.292 nan 8.270 nan 0.000 0.540 105 L N 2.678 123.803 121.223 -0.164 0.000 2.303 105 L HA 0.619 4.971 4.340 0.020 0.000 0.266 105 L C -0.040 176.947 176.870 0.195 0.000 1.011 105 L CA -0.939 53.925 54.840 0.041 0.000 0.818 105 L CB 1.391 43.514 42.059 0.107 0.000 1.326 105 L HN 0.610 nan 8.230 nan 0.000 0.435 106 W N 1.498 122.843 121.300 0.076 0.000 3.062 106 W HA 0.680 5.352 4.660 0.020 0.000 0.336 106 W C -2.159 174.394 176.519 0.057 0.000 1.224 106 W CA -0.982 56.359 57.345 -0.007 0.000 1.159 106 W CB 1.382 30.895 29.460 0.089 0.000 1.454 106 W HN 0.561 nan 8.180 nan 0.000 0.569 107 Y N 0.474 121.046 120.300 0.453 0.000 2.571 107 Y HA 0.830 5.394 4.550 0.023 0.000 0.341 107 Y C -1.824 174.317 175.900 0.402 0.000 1.076 107 Y CA -2.221 56.025 58.100 0.243 0.000 1.029 107 Y CB 1.698 40.231 38.460 0.122 0.000 1.308 107 Y HN 0.566 nan 8.280 nan 0.000 0.461 108 I N 1.725 122.616 120.570 0.535 0.000 2.607 108 I HA 0.900 5.082 4.170 0.020 0.000 0.290 108 I C -0.585 175.736 176.117 0.339 0.000 1.129 108 I CA -0.307 61.261 61.300 0.448 0.000 1.042 108 I CB 1.805 40.088 38.000 0.473 0.000 1.242 108 I HN 1.170 nan 8.210 nan 0.000 0.421 109 G N 6.041 115.026 108.800 0.308 0.000 2.322 109 G HA2 0.366 4.338 3.960 0.020 0.000 0.295 109 G HA3 0.366 4.338 3.960 0.020 0.000 0.295 109 G C -3.479 171.506 174.900 0.142 0.000 1.369 109 G CA -0.724 44.509 45.100 0.220 0.000 0.821 109 G HN 0.341 nan 8.290 nan 0.000 0.536 110 P HA 0.566 nan 4.420 nan 0.000 0.284 110 P C -0.517 176.509 177.300 -0.458 0.000 1.253 110 P CA -0.367 62.512 63.100 -0.369 0.000 0.800 110 P CB 1.011 32.465 31.700 -0.411 0.000 0.961 111 M N 1.957 121.024 119.600 -0.889 0.000 2.716 111 M HA 0.523 5.015 4.480 0.020 0.000 0.307 111 M C -0.819 174.766 176.300 -1.191 0.000 1.223 111 M CA -0.476 54.328 55.300 -0.828 0.000 0.871 111 M CB 1.230 33.237 32.600 -0.988 0.000 1.739 111 M HN 0.188 nan 8.290 nan 0.000 0.475 112 F N 0.698 120.379 119.950 -0.448 0.000 2.518 112 F HA 0.631 5.175 4.527 0.028 0.000 0.323 112 F C -0.164 175.716 175.800 0.134 0.000 1.129 112 F CA -0.584 57.303 58.000 -0.189 0.000 0.920 112 F CB 1.750 40.599 39.000 -0.251 0.000 1.160 112 F HN 0.393 nan 8.300 nan 0.000 0.440 113 R N 0.742 121.538 120.500 0.493 0.000 2.522 113 R HA 0.204 4.556 4.340 0.020 0.000 0.283 113 R C -1.489 175.082 176.300 0.451 0.000 1.074 113 R CA -1.100 55.293 56.100 0.487 0.000 0.925 113 R CB 1.810 32.383 30.300 0.456 0.000 1.205 113 R HN 0.659 nan 8.270 nan 0.000 0.436 114 H N 3.215 122.448 119.070 0.271 0.000 3.109 114 H HA 0.090 4.665 4.556 0.033 0.000 0.266 114 H C -0.598 174.775 175.328 0.075 0.000 1.334 114 H CA 0.359 56.468 56.048 0.102 0.000 1.456 114 H CB 0.306 29.921 29.762 -0.245 0.000 1.587 114 H HN 0.522 nan 8.280 nan 0.000 0.500 115 E N 2.783 122.946 120.200 -0.061 0.000 2.446 115 E HA 0.320 4.682 4.350 0.020 0.000 0.276 115 E C -0.795 175.758 176.600 -0.079 0.000 0.969 115 E CA -1.489 54.896 56.400 -0.026 0.000 0.800 115 E CB 1.212 30.916 29.700 0.007 0.000 1.341 115 E HN 0.178 nan 8.360 nan 0.000 0.460 116 R N 1.519 121.990 120.500 -0.048 0.000 2.351 116 R HA 0.184 4.536 4.340 0.020 0.000 0.318 116 R C -2.264 173.989 176.300 -0.077 0.000 1.055 116 R CA -1.411 54.658 56.100 -0.051 0.000 0.968 116 R CB -0.135 30.147 30.300 -0.029 0.000 0.974 116 R HN 0.342 nan 8.270 nan 0.000 0.439 117 P HA -0.071 nan 4.420 nan 0.000 0.260 117 P C -0.492 176.733 177.300 -0.126 0.000 1.172 117 P CA 0.576 63.616 63.100 -0.101 0.000 0.760 117 P CB 0.635 32.311 31.700 -0.039 0.000 0.773 118 Q N 1.980 121.650 119.800 -0.216 0.000 3.093 118 Q HA 0.274 4.627 4.340 0.020 0.000 0.330 118 Q C 0.892 176.745 176.000 -0.245 0.000 0.947 118 Q CA -0.762 54.932 55.803 -0.181 0.000 0.801 118 Q CB 0.728 29.368 28.738 -0.163 0.000 1.470 118 Q HN 0.204 nan 8.270 nan 0.000 0.498 119 K N -0.130 120.172 120.400 -0.164 0.000 2.137 119 K HA 0.036 4.368 4.320 0.020 0.000 0.202 119 K C 1.602 178.104 176.600 -0.163 0.000 1.052 119 K CA 1.182 57.402 56.287 -0.112 0.000 0.961 119 K CB -0.212 32.269 32.500 -0.032 0.000 0.741 119 K HN 0.686 nan 8.250 nan 0.000 0.452 120 G N 0.774 109.461 108.800 -0.188 0.000 2.539 120 G HA2 -0.038 3.935 3.960 0.020 0.000 0.215 120 G HA3 -0.038 3.935 3.960 0.020 0.000 0.215 120 G C 0.334 175.021 174.900 -0.354 0.000 1.141 120 G CA -0.085 44.917 45.100 -0.162 0.000 0.806 120 G HN 0.119 nan 8.290 nan 0.000 0.533 121 R N -0.183 120.005 120.500 -0.521 0.000 2.346 121 R HA 0.578 4.930 4.340 0.020 0.000 0.311 121 R C -1.428 174.419 176.300 -0.756 0.000 0.983 121 R CA -0.423 55.370 56.100 -0.512 0.000 0.880 121 R CB 1.281 31.401 30.300 -0.300 0.000 1.100 121 R HN 0.244 nan 8.270 nan 0.000 0.453 122 Y N 0.004 120.295 120.300 -0.015 0.000 2.665 122 Y HA 0.409 4.970 4.550 0.019 0.000 0.336 122 Y C 1.378 177.351 175.900 0.122 0.000 1.085 122 Y CA -1.144 56.991 58.100 0.059 0.000 1.096 122 Y CB 1.432 39.960 38.460 0.113 0.000 1.301 122 Y HN 0.304 nan 8.280 nan 0.000 0.493 123 R N -0.260 120.408 120.500 0.279 0.000 2.206 123 R HA 0.073 4.425 4.340 0.020 0.000 0.198 123 R C -0.130 176.268 176.300 0.162 0.000 0.986 123 R CA 0.323 56.571 56.100 0.246 0.000 1.029 123 R CB 0.574 30.988 30.300 0.189 0.000 0.966 123 R HN 0.579 nan 8.270 nan 0.000 0.487 124 Q N 0.939 120.758 119.800 0.031 0.000 2.339 124 Q HA 0.281 4.633 4.340 0.020 0.000 0.268 124 Q C -1.443 174.462 176.000 -0.157 0.000 1.027 124 Q CA -0.587 54.977 55.803 -0.399 0.000 0.759 124 Q CB 0.969 29.465 28.738 -0.404 0.000 1.244 124 Q HN -0.012 nan 8.270 nan 0.000 0.464 125 F N 0.162 119.850 119.950 -0.436 0.000 2.654 125 F HA 0.703 5.241 4.527 0.019 0.000 0.334 125 F C -1.357 174.083 175.800 -0.600 0.000 1.078 125 F CA -1.133 56.702 58.000 -0.276 0.000 0.986 125 F CB 1.163 40.185 39.000 0.037 0.000 1.362 125 F HN 0.424 nan 8.300 nan 0.000 0.498 126 H N -0.542 118.688 119.070 0.267 0.000 2.679 126 H HA 0.550 5.119 4.556 0.023 0.000 0.360 126 H C -1.273 174.223 175.328 0.281 0.000 1.105 126 H CA -0.762 55.373 56.048 0.145 0.000 1.196 126 H CB 1.918 31.759 29.762 0.132 0.000 1.636 126 H HN 0.576 nan 8.280 nan 0.000 0.531 127 Q N 1.642 121.647 119.800 0.341 0.000 2.377 127 Q HA 0.407 4.760 4.340 0.020 0.000 0.271 127 Q C -1.202 174.990 176.000 0.321 0.000 1.077 127 Q CA -1.204 54.813 55.803 0.358 0.000 0.820 127 Q CB 3.147 32.126 28.738 0.401 0.000 1.347 127 Q HN 0.299 nan 8.270 nan 0.000 0.444 128 L N 1.195 122.561 121.223 0.239 0.000 2.317 128 L HA 0.855 5.207 4.340 0.020 0.000 0.281 128 L C -0.611 176.316 176.870 0.096 0.000 1.024 128 L CA 0.098 55.038 54.840 0.167 0.000 0.810 128 L CB 1.199 43.292 42.059 0.057 0.000 1.240 128 L HN 0.785 nan 8.230 nan 0.000 0.427 129 G N 3.449 112.110 108.800 -0.231 0.000 2.718 129 G HA2 0.567 4.540 3.960 0.020 0.000 0.295 129 G HA3 0.567 4.540 3.960 0.020 0.000 0.295 129 G C -1.934 172.527 174.900 -0.732 0.000 1.421 129 G CA -0.302 44.485 45.100 -0.522 0.000 0.902 129 G HN 0.712 nan 8.290 nan 0.000 0.501 130 C N 0.604 119.441 119.300 -0.773 0.000 2.507 130 C HA 0.882 5.354 4.460 0.020 0.000 0.319 130 C C -0.857 173.979 174.990 -0.256 0.000 1.208 130 C CA -0.771 57.963 59.018 -0.473 0.000 1.619 130 C CB 1.615 29.023 27.740 -0.554 0.000 2.230 130 C HN 0.695 nan 8.230 nan 0.000 0.492 131 E N 1.734 121.875 120.200 -0.099 0.000 2.275 131 E HA 0.524 4.886 4.350 0.020 0.000 0.270 131 E C -1.499 174.942 176.600 -0.265 0.000 0.882 131 E CA -0.419 55.899 56.400 -0.137 0.000 0.758 131 E CB 2.097 31.792 29.700 -0.009 0.000 1.195 131 E HN 0.353 nan 8.360 nan 0.000 0.419 132 V N 3.660 123.338 119.914 -0.393 0.000 2.407 132 V HA 0.463 4.595 4.120 0.020 0.000 0.291 132 V C -0.849 174.987 176.094 -0.431 0.000 1.018 132 V CA -0.675 61.438 62.300 -0.311 0.000 0.842 132 V CB 0.511 32.234 31.823 -0.167 0.000 0.996 132 V HN 0.479 nan 8.190 nan 0.000 0.426 133 F N 2.365 122.278 119.950 -0.062 0.000 2.469 133 F HA 0.782 5.320 4.527 0.019 0.000 0.332 133 F C 1.152 176.923 175.800 -0.049 0.000 1.103 133 F CA 0.302 58.265 58.000 -0.062 0.000 0.979 133 F CB 2.087 41.072 39.000 -0.026 0.000 1.137 133 F HN 0.682 nan 8.300 nan 0.000 0.463 134 G N 1.821 110.697 108.800 0.127 0.000 2.218 134 G HA2 -0.192 3.780 3.960 0.020 0.000 0.216 134 G HA3 -0.192 3.780 3.960 0.020 0.000 0.216 134 G C -0.554 174.364 174.900 0.031 0.000 0.994 134 G CA -0.620 44.522 45.100 0.070 0.000 0.637 134 G HN 0.510 nan 8.290 nan 0.000 0.505 135 L N 0.378 121.610 121.223 0.015 0.000 2.346 135 L HA 0.660 5.012 4.340 0.020 0.000 0.274 135 L C 1.128 178.012 176.870 0.023 0.000 1.007 135 L CA -0.575 54.273 54.840 0.013 0.000 0.818 135 L CB 1.928 43.992 42.059 0.008 0.000 1.284 135 L HN 0.218 nan 8.230 nan 0.000 0.424 136 Q N 1.471 121.297 119.800 0.043 0.000 2.499 136 Q HA 0.211 4.563 4.340 0.020 0.000 0.213 136 Q C 0.959 177.063 176.000 0.172 0.000 0.929 136 Q CA 0.400 56.258 55.803 0.092 0.000 0.904 136 Q CB 0.587 29.367 28.738 0.071 0.000 1.052 136 Q HN 0.869 nan 8.270 nan 0.000 0.589 137 G N 1.152 109.977 108.800 0.042 0.000 2.684 137 G HA2 0.084 4.056 3.960 0.020 0.000 0.255 137 G HA3 0.084 4.056 3.960 0.020 0.000 0.255 137 G C -1.887 172.846 174.900 -0.279 0.000 1.219 137 G CA -0.619 44.398 45.100 -0.140 0.000 0.901 137 G HN 0.247 nan 8.290 nan 0.000 0.548 138 P HA -0.079 nan 4.420 nan 0.000 0.226 138 P C 0.914 178.124 177.300 -0.149 0.000 1.153 138 P CA 1.341 64.226 63.100 -0.359 0.000 0.777 138 P CB 0.135 31.596 31.700 -0.397 0.000 0.794 139 D N 0.447 120.772 120.400 -0.125 0.000 2.144 139 D HA -0.182 4.470 4.640 0.020 0.000 0.199 139 D C 1.882 178.161 176.300 -0.036 0.000 0.984 139 D CA 0.718 54.672 54.000 -0.076 0.000 0.834 139 D CB -1.223 39.541 40.800 -0.060 0.000 0.955 139 D HN 0.142 nan 8.370 nan 0.000 0.465 140 I N 1.295 121.858 120.570 -0.012 0.000 2.439 140 I HA -0.163 4.019 4.170 0.020 0.000 0.251 140 I C 0.814 176.948 176.117 0.028 0.000 1.139 140 I CA 1.109 62.423 61.300 0.025 0.000 1.438 140 I CB -0.304 37.715 38.000 0.031 0.000 1.085 140 I HN -0.237 nan 8.210 nan 0.000 0.427 141 D N 1.032 121.439 120.400 0.012 0.000 2.117 141 D HA -0.122 4.530 4.640 0.020 0.000 0.197 141 D C 2.286 178.520 176.300 -0.110 0.000 0.987 141 D CA 1.542 55.533 54.000 -0.015 0.000 0.829 141 D CB -0.470 40.342 40.800 0.019 0.000 0.961 141 D HN 0.437 nan 8.370 nan 0.000 0.460 142 A N 0.673 123.431 122.820 -0.104 0.000 1.930 142 A HA -0.207 4.126 4.320 0.020 0.000 0.217 142 A C 2.094 179.627 177.584 -0.085 0.000 1.175 142 A CA 1.667 53.627 52.037 -0.128 0.000 0.627 142 A CB -0.626 18.305 19.000 -0.116 0.000 0.815 142 A HN 0.295 nan 8.150 nan 0.000 0.443 143 E N 0.023 120.206 120.200 -0.028 0.000 2.077 143 E HA -0.167 4.195 4.350 0.020 0.000 0.193 143 E C 1.851 178.429 176.600 -0.037 0.000 0.989 143 E CA 1.133 57.545 56.400 0.020 0.000 0.800 143 E CB -0.228 29.532 29.700 0.099 0.000 0.746 143 E HN 0.634 nan 8.360 nan 0.000 0.452 144 L N 0.530 121.740 121.223 -0.022 0.000 2.093 144 L HA -0.150 4.203 4.340 0.020 0.000 0.208 144 L C 2.529 179.289 176.870 -0.183 0.000 1.085 144 L CA 0.847 55.682 54.840 -0.010 0.000 0.755 144 L CB -0.287 41.900 42.059 0.214 0.000 0.904 144 L HN 0.240 nan 8.230 nan 0.000 0.435 145 I N -0.821 119.609 120.570 -0.233 0.000 2.315 145 I HA -0.292 3.890 4.170 0.020 0.000 0.248 145 I C 2.527 178.573 176.117 -0.117 0.000 1.117 145 I CA 1.302 62.490 61.300 -0.186 0.000 1.404 145 I CB -0.131 37.692 38.000 -0.294 0.000 1.071 145 I HN 0.257 nan 8.210 nan 0.000 0.419 146 M N 0.033 119.551 119.600 -0.138 0.000 2.159 146 M HA -0.233 4.260 4.480 0.020 0.000 0.263 146 M C 2.315 178.452 176.300 -0.273 0.000 1.063 146 M CA 1.752 56.980 55.300 -0.120 0.000 1.110 146 M CB -0.195 32.386 32.600 -0.031 0.000 1.374 146 M HN 0.278 nan 8.290 nan 0.000 0.411 147 L N -0.171 120.757 121.223 -0.492 0.000 2.046 147 L HA -0.215 4.137 4.340 0.020 0.000 0.208 147 L C 2.533 178.698 176.870 -1.175 0.000 1.077 147 L CA 1.931 56.178 54.840 -0.988 0.000 0.747 147 L CB -0.496 40.826 42.059 -1.228 0.000 0.896 147 L HN 0.460 nan 8.230 nan 0.000 0.432 148 T N -2.978 110.941 114.554 -1.058 0.000 2.904 148 T HA -0.050 4.312 4.350 0.020 0.000 0.267 148 T C 1.849 175.554 174.700 -1.659 0.000 1.059 148 T CA 0.766 62.023 62.100 -1.405 0.000 1.137 148 T CB -0.480 67.693 68.868 -1.159 0.000 0.879 148 T HN 0.374 nan 8.240 nan 0.000 0.467 149 A N 1.858 124.128 122.820 -0.918 0.000 1.972 149 A HA -0.001 4.331 4.320 0.020 0.000 0.219 149 A C 2.485 179.825 177.584 -0.408 0.000 1.169 149 A CA 1.537 53.224 52.037 -0.584 0.000 0.635 149 A CB -0.744 18.202 19.000 -0.091 0.000 0.810 149 A HN 0.527 nan 8.150 nan 0.000 0.446 150 R N -1.573 118.691 120.500 -0.392 0.000 2.075 150 R HA -0.160 4.192 4.340 0.020 0.000 0.232 150 R C 1.896 178.114 176.300 -0.137 0.000 1.126 150 R CA 1.490 57.465 56.100 -0.208 0.000 0.963 150 R CB -0.289 29.907 30.300 -0.173 0.000 0.858 150 R HN 0.648 nan 8.270 nan 0.000 0.435 151 W N 0.281 121.288 121.300 -0.487 0.000 2.338 151 W HA -0.180 4.492 4.660 0.020 0.000 0.304 151 W C 1.896 178.313 176.519 -0.169 0.000 1.212 151 W CA 0.663 57.762 57.345 -0.411 0.000 1.264 151 W CB -1.242 27.812 29.460 -0.676 0.000 1.142 151 W HN 0.276 nan 8.180 nan 0.000 0.512 152 W N -0.300 120.987 121.300 -0.021 0.000 2.381 152 W HA -0.147 4.524 4.660 0.019 0.000 0.301 152 W C 2.544 179.039 176.519 -0.041 0.000 1.205 152 W CA 0.375 57.660 57.345 -0.099 0.000 1.285 152 W CB -0.968 28.373 29.460 -0.198 0.000 1.133 152 W HN -0.230 nan 8.180 nan 0.000 0.521 153 R N 0.545 121.146 120.500 0.168 0.000 2.083 153 R HA -0.166 4.186 4.340 0.020 0.000 0.237 153 R C 2.434 178.795 176.300 0.101 0.000 1.137 153 R CA 1.786 57.953 56.100 0.112 0.000 0.951 153 R CB -0.786 29.554 30.300 0.066 0.000 0.851 153 R HN 0.151 nan 8.270 nan 0.000 0.434 154 A N 0.419 123.298 122.820 0.098 0.000 1.969 154 A HA -0.081 4.251 4.320 0.020 0.000 0.218 154 A C 1.901 179.553 177.584 0.113 0.000 1.169 154 A CA 1.077 53.173 52.037 0.098 0.000 0.635 154 A CB -0.210 18.853 19.000 0.104 0.000 0.810 154 A HN 0.227 nan 8.150 nan 0.000 0.445 155 L N -1.439 119.843 121.223 0.099 0.000 2.607 155 L HA 0.214 4.566 4.340 0.020 0.000 0.228 155 L C 1.539 178.434 176.870 0.042 0.000 1.123 155 L CA 0.470 55.335 54.840 0.042 0.000 0.890 155 L CB -0.037 41.987 42.059 -0.058 0.000 1.103 155 L HN 0.570 nan 8.230 nan 0.000 0.468 156 G N 1.671 110.521 108.800 0.082 0.000 2.160 156 G HA2 -0.299 3.673 3.960 0.020 0.000 0.251 156 G HA3 -0.299 3.673 3.960 0.020 0.000 0.251 156 G C 0.671 175.599 174.900 0.046 0.000 1.008 156 G CA 0.613 45.757 45.100 0.073 0.000 0.724 156 G HN 0.587 nan 8.290 nan 0.000 0.514 157 I N -1.919 118.675 120.570 0.039 0.000 3.974 157 I HA 0.276 4.458 4.170 0.020 0.000 0.334 157 I C 2.067 178.209 176.117 0.042 0.000 1.437 157 I CA 0.619 61.912 61.300 -0.011 0.000 1.113 157 I CB 0.098 38.005 38.000 -0.154 0.000 1.063 157 I HN 0.102 nan 8.210 nan 0.000 0.400 158 S N 1.617 117.386 115.700 0.115 0.000 2.372 158 S HA -0.196 4.286 4.470 0.020 0.000 0.227 158 S C 1.309 175.970 174.600 0.102 0.000 1.044 158 S CA 1.497 59.785 58.200 0.147 0.000 1.050 158 S CB -0.646 62.649 63.200 0.159 0.000 0.901 158 S HN 0.565 nan 8.310 nan 0.000 0.447 159 E N 1.158 121.413 120.200 0.090 0.000 2.330 159 E HA 0.123 4.485 4.350 0.020 0.000 0.210 159 E C 0.011 176.465 176.600 -0.243 0.000 1.256 159 E CA 0.144 56.524 56.400 -0.033 0.000 1.346 159 E CB -0.389 29.284 29.700 -0.046 0.000 1.308 159 E HN 0.713 nan 8.360 nan 0.000 0.441 160 H N -1.105 117.937 119.070 -0.047 0.000 3.474 160 H HA 0.137 4.705 4.556 0.020 0.000 0.259 160 H C -0.109 175.148 175.328 -0.117 0.000 1.164 160 H CA 0.087 56.087 56.048 -0.079 0.000 1.078 160 H CB 1.065 30.763 29.762 -0.107 0.000 1.957 160 H HN -0.022 nan 8.280 nan 0.000 0.765 161 V N -0.251 119.646 119.914 -0.029 0.000 2.760 161 V HA 0.644 4.777 4.120 0.020 0.000 0.309 161 V C 0.030 176.262 176.094 0.229 0.000 1.077 161 V CA -0.671 61.615 62.300 -0.023 0.000 0.910 161 V CB 2.085 33.626 31.823 -0.469 0.000 1.008 161 V HN 0.020 nan 8.190 nan 0.000 0.424 162 T N 5.370 120.063 114.554 0.232 0.000 2.855 162 T HA 0.695 5.058 4.350 0.020 0.000 0.281 162 T C -0.720 174.002 174.700 0.036 0.000 1.007 162 T CA -0.331 61.856 62.100 0.146 0.000 1.009 162 T CB 1.716 70.615 68.868 0.052 0.000 0.983 162 T HN 0.783 nan 8.240 nan 0.000 0.455 163 L N 2.929 124.015 121.223 -0.229 0.000 2.282 163 L HA 0.529 4.881 4.340 0.020 0.000 0.288 163 L C -0.314 176.449 176.870 -0.179 0.000 1.033 163 L CA -0.114 54.405 54.840 -0.535 0.000 0.807 163 L CB 0.769 42.297 42.059 -0.885 0.000 1.209 163 L HN 0.613 nan 8.230 nan 0.000 0.423 164 E N 4.461 124.595 120.200 -0.110 0.000 2.195 164 E HA 0.685 5.048 4.350 0.020 0.000 0.271 164 E C -1.392 175.244 176.600 0.059 0.000 0.923 164 E CA -0.588 55.817 56.400 0.008 0.000 0.790 164 E CB 2.165 31.872 29.700 0.012 0.000 1.155 164 E HN 0.452 nan 8.360 nan 0.000 0.402 165 L N 2.356 123.662 121.223 0.139 0.000 2.409 165 L HA 0.564 4.916 4.340 0.020 0.000 0.255 165 L C -0.938 176.048 176.870 0.194 0.000 1.027 165 L CA -0.428 54.532 54.840 0.199 0.000 0.834 165 L CB 2.222 44.430 42.059 0.249 0.000 1.426 165 L HN 0.788 nan 8.230 nan 0.000 0.411 166 N N -1.190 117.541 118.700 0.051 0.000 3.533 166 N HA 0.439 5.191 4.740 0.020 0.000 0.229 166 N C -1.988 173.149 175.510 -0.623 0.000 1.418 166 N CA -0.781 52.051 53.050 -0.364 0.000 0.880 166 N CB 1.401 39.764 38.487 -0.207 0.000 1.415 166 N HN 0.423 nan 8.380 nan 0.000 0.491 167 S N 0.031 115.176 115.700 -0.924 0.000 2.501 167 S HA 0.544 5.026 4.470 0.020 0.000 0.301 167 S C -0.030 174.372 174.600 -0.330 0.000 1.096 167 S CA -0.817 57.038 58.200 -0.575 0.000 1.063 167 S CB 0.701 63.538 63.200 -0.604 0.000 1.042 167 S HN 0.531 nan 8.310 nan 0.000 0.494 168 I N 3.658 124.116 120.570 -0.187 0.000 3.976 168 I HA 0.276 4.458 4.170 0.020 0.000 0.337 168 I C 1.288 177.351 176.117 -0.091 0.000 1.359 168 I CA 0.464 61.687 61.300 -0.129 0.000 1.098 168 I CB -0.400 37.563 38.000 -0.061 0.000 1.027 168 I HN 1.010 nan 8.210 nan 0.000 0.394 169 G N 1.390 110.133 108.800 -0.096 0.000 2.552 169 G HA2 -0.298 3.674 3.960 0.020 0.000 0.265 169 G HA3 -0.298 3.674 3.960 0.020 0.000 0.265 169 G C 0.082 174.971 174.900 -0.018 0.000 1.234 169 G CA 0.074 45.139 45.100 -0.058 0.000 0.944 169 G HN 0.495 nan 8.290 nan 0.000 0.568 170 S N -1.185 114.516 115.700 0.000 0.000 2.776 170 S HA 0.753 5.235 4.470 0.020 0.000 0.306 170 S C 1.402 176.024 174.600 0.037 0.000 1.114 170 S CA -0.079 58.134 58.200 0.022 0.000 0.973 170 S CB 1.347 64.559 63.200 0.021 0.000 1.250 170 S HN 0.850 nan 8.310 nan 0.000 0.549 171 L N 1.033 122.283 121.223 0.046 0.000 1.994 171 L HA -0.025 4.327 4.340 0.020 0.000 0.208 171 L C 2.601 179.501 176.870 0.050 0.000 1.071 171 L CA 1.944 56.816 54.840 0.052 0.000 0.745 171 L CB -2.281 39.808 42.059 0.050 0.000 0.892 171 L HN 0.721 nan 8.230 nan 0.000 0.431 172 E N 0.248 120.473 120.200 0.043 0.000 2.065 172 E HA -0.218 4.144 4.350 0.020 0.000 0.201 172 E C 2.295 178.924 176.600 0.049 0.000 1.016 172 E CA 1.705 58.130 56.400 0.042 0.000 0.818 172 E CB -0.540 29.181 29.700 0.035 0.000 0.749 172 E HN 0.468 nan 8.360 nan 0.000 0.453 173 A N 0.559 123.404 122.820 0.042 0.000 1.902 173 A HA -0.197 4.135 4.320 0.020 0.000 0.217 173 A C 2.140 179.771 177.584 0.079 0.000 1.181 173 A CA 1.677 53.741 52.037 0.045 0.000 0.623 173 A CB -0.389 18.618 19.000 0.011 0.000 0.818 173 A HN 0.079 nan 8.150 nan 0.000 0.443 174 R N -0.814 119.732 120.500 0.078 0.000 2.066 174 R HA -0.071 4.282 4.340 0.020 0.000 0.232 174 R C 2.437 178.834 176.300 0.162 0.000 1.131 174 R CA 1.200 57.381 56.100 0.136 0.000 0.955 174 R CB -0.405 29.958 30.300 0.104 0.000 0.851 174 R HN 0.495 nan 8.270 nan 0.000 0.432 175 A N 0.937 123.816 122.820 0.099 0.000 2.070 175 A HA -0.155 4.177 4.320 0.020 0.000 0.220 175 A C 1.682 179.307 177.584 0.067 0.000 1.159 175 A CA 1.287 53.367 52.037 0.072 0.000 0.656 175 A CB -0.475 18.556 19.000 0.051 0.000 0.800 175 A HN 0.371 nan 8.150 nan 0.000 0.453 176 N N -1.934 116.818 118.700 0.087 0.000 2.250 176 N HA -0.038 4.714 4.740 0.020 0.000 0.181 176 N C 0.724 176.298 175.510 0.105 0.000 1.017 176 N CA 0.442 53.539 53.050 0.079 0.000 0.866 176 N CB -0.076 38.458 38.487 0.079 0.000 0.985 176 N HN 0.594 nan 8.380 nan 0.000 0.429 230 D N 0.878 121.280 120.400 0.003 0.000 2.382 230 D HA 0.158 4.810 4.640 0.020 0.000 0.240 230 D C 0.798 177.116 176.300 0.029 0.000 1.146 230 D CA 0.237 54.248 54.000 0.018 0.000 0.897 230 D CB 1.961 42.774 40.800 0.020 0.000 1.197 230 D HN 0.791 nan 8.370 nan 0.000 0.432 231 E N 0.884 121.104 120.200 0.034 0.000 2.130 231 E HA -0.255 4.107 4.350 0.020 0.000 0.196 231 E C 1.555 178.188 176.600 0.055 0.000 0.998 231 E CA 1.644 58.069 56.400 0.043 0.000 0.806 231 E CB -0.045 29.677 29.700 0.037 0.000 0.738 231 E HN 0.599 nan 8.360 nan 0.000 0.459 232 E N -0.671 119.561 120.200 0.053 0.000 2.153 232 E HA -0.110 4.252 4.350 0.020 0.000 0.194 232 E C 2.051 178.707 176.600 0.094 0.000 0.988 232 E CA 1.216 57.659 56.400 0.070 0.000 0.811 232 E CB -0.015 29.720 29.700 0.058 0.000 0.746 232 E HN 0.171 nan 8.360 nan 0.000 0.466 233 S N 0.594 116.333 115.700 0.065 0.000 2.414 233 S HA -0.020 4.462 4.470 0.020 0.000 0.227 233 S C 1.798 176.475 174.600 0.129 0.000 1.022 233 S CA 0.484 58.722 58.200 0.064 0.000 0.958 233 S CB 0.004 63.204 63.200 0.000 0.000 0.797 233 S HN 0.186 nan 8.310 nan 0.000 0.493 234 R N 1.160 121.727 120.500 0.111 0.000 2.090 234 R HA 0.027 4.380 4.340 0.020 0.000 0.228 234 R C 2.238 178.635 176.300 0.161 0.000 1.110 234 R CA 0.982 57.171 56.100 0.149 0.000 0.973 234 R CB -0.139 30.220 30.300 0.099 0.000 0.869 234 R HN 0.500 nan 8.270 nan 0.000 0.440 235 E N -0.347 119.928 120.200 0.124 0.000 2.031 235 E HA -0.234 4.129 4.350 0.020 0.000 0.193 235 E C 1.993 178.666 176.600 0.121 0.000 0.994 235 E CA 1.063 57.522 56.400 0.098 0.000 0.800 235 E CB -0.192 29.555 29.700 0.078 0.000 0.752 235 E HN 0.385 nan 8.360 nan 0.000 0.447 236 H N -0.052 119.060 119.070 0.068 0.000 2.319 236 H HA -0.165 4.404 4.556 0.021 0.000 0.299 236 H C 2.043 177.428 175.328 0.095 0.000 1.092 236 H CA 1.487 57.575 56.048 0.067 0.000 1.302 236 H CB -0.244 29.566 29.762 0.079 0.000 1.373 236 H HN 0.134 nan 8.280 nan 0.000 0.497 237 F N 1.091 121.141 119.950 0.167 0.000 2.102 237 F HA -0.094 4.445 4.527 0.021 0.000 0.298 237 F C 2.681 178.486 175.800 0.008 0.000 1.105 237 F CA 1.483 59.529 58.000 0.076 0.000 1.239 237 F CB -0.888 38.136 39.000 0.039 0.000 0.991 237 F HN 0.215 nan 8.300 nan 0.000 0.474 238 A N 0.298 123.102 122.820 -0.026 0.000 1.865 238 A HA -0.107 4.225 4.320 0.020 0.000 0.217 238 A C 2.566 180.051 177.584 -0.166 0.000 1.191 238 A CA 1.920 53.884 52.037 -0.122 0.000 0.623 238 A CB -1.821 17.171 19.000 -0.012 0.000 0.826 238 A HN 0.496 nan 8.150 nan 0.000 0.444 239 G N -0.283 108.449 108.800 -0.114 0.000 2.469 239 G HA2 -0.256 3.716 3.960 0.020 0.000 0.219 239 G HA3 -0.256 3.716 3.960 0.020 0.000 0.219 239 G C 1.526 176.313 174.900 -0.189 0.000 1.150 239 G CA 1.083 46.102 45.100 -0.134 0.000 0.763 239 G HN 0.436 nan 8.290 nan 0.000 0.561 240 L N 0.614 121.698 121.223 -0.232 0.000 2.017 240 L HA -0.093 4.259 4.340 0.020 0.000 0.208 240 L C 2.754 179.384 176.870 -0.400 0.000 1.073 240 L CA 1.984 56.657 54.840 -0.279 0.000 0.745 240 L CB -1.026 40.906 42.059 -0.212 0.000 0.894 240 L HN 0.315 nan 8.230 nan 0.000 0.432 241 C N 0.155 119.129 119.300 -0.543 0.000 2.422 241 C HA -0.108 4.364 4.460 0.020 0.000 0.279 241 C C 2.794 177.625 174.990 -0.264 0.000 1.305 241 C CA 0.391 59.061 59.018 -0.580 0.000 1.757 241 C CB -0.788 26.613 27.740 -0.566 0.000 1.962 241 C HN 0.466 nan 8.230 nan 0.000 0.499 242 K N 0.935 121.222 120.400 -0.188 0.000 2.057 242 K HA -0.035 4.297 4.320 0.020 0.000 0.206 242 K C 1.869 178.411 176.600 -0.097 0.000 1.050 242 K CA 1.342 57.568 56.287 -0.102 0.000 0.935 242 K CB -0.608 31.839 32.500 -0.088 0.000 0.715 242 K HN 0.433 nan 8.250 nan 0.000 0.439 243 L N 0.810 121.954 121.223 -0.131 0.000 2.079 243 L HA -0.223 4.129 4.340 0.020 0.000 0.210 243 L C 2.181 178.991 176.870 -0.100 0.000 1.081 243 L CA 0.786 55.559 54.840 -0.111 0.000 0.752 243 L CB -0.270 41.712 42.059 -0.128 0.000 0.896 243 L HN 0.096 nan 8.230 nan 0.000 0.433 244 L N -0.944 120.196 121.223 -0.139 0.000 2.095 244 L HA -0.132 4.221 4.340 0.020 0.000 0.204 244 L C 2.425 179.301 176.870 0.010 0.000 1.080 244 L CA 1.498 56.282 54.840 -0.094 0.000 0.759 244 L CB -1.024 40.913 42.059 -0.205 0.000 0.914 244 L HN 0.251 nan 8.230 nan 0.000 0.439 245 E N -0.638 119.588 120.200 0.043 0.000 2.051 245 E HA -0.164 4.198 4.350 0.020 0.000 0.192 245 E C 1.941 178.553 176.600 0.019 0.000 0.991 245 E CA 1.466 57.906 56.400 0.065 0.000 0.799 245 E CB -0.169 29.567 29.700 0.061 0.000 0.748 245 E HN 0.296 nan 8.360 nan 0.000 0.449 246 S N -0.104 115.592 115.700 -0.006 0.000 2.584 246 S HA -0.008 4.474 4.470 0.020 0.000 0.240 246 S C 1.292 175.884 174.600 -0.012 0.000 0.975 246 S CA 0.623 58.815 58.200 -0.013 0.000 0.949 246 S CB 0.146 63.330 63.200 -0.027 0.000 0.761 246 S HN 0.340 nan 8.310 nan 0.000 0.536 247 A N -0.285 122.532 122.820 -0.004 0.000 2.456 247 A HA 0.608 4.940 4.320 0.020 0.000 0.237 247 A C 1.356 178.951 177.584 0.018 0.000 1.217 247 A CA 0.384 52.421 52.037 -0.000 0.000 0.962 247 A CB -0.023 18.972 19.000 -0.008 0.000 1.079 247 A HN 0.790 nan 8.150 nan 0.000 0.536 248 G N -0.105 108.712 108.800 0.029 0.000 2.137 248 G HA2 -0.202 3.770 3.960 0.020 0.000 0.237 248 G HA3 -0.202 3.770 3.960 0.020 0.000 0.237 248 G C 0.008 174.948 174.900 0.067 0.000 1.002 248 G CA 0.239 45.363 45.100 0.040 0.000 0.702 248 G HN 0.463 nan 8.290 nan 0.000 0.515 249 I N 1.621 122.241 120.570 0.083 0.000 2.379 249 I HA 0.463 4.645 4.170 0.020 0.000 0.290 249 I C 1.090 177.299 176.117 0.152 0.000 1.063 249 I CA -0.026 61.347 61.300 0.122 0.000 1.351 249 I CB 1.255 39.311 38.000 0.093 0.000 1.410 249 I HN 0.337 nan 8.210 nan 0.000 0.505 250 A N 8.068 130.963 122.820 0.125 0.000 2.404 250 A HA 0.431 4.763 4.320 0.020 0.000 0.273 250 A C -0.669 176.962 177.584 0.078 0.000 1.144 250 A CA -0.061 52.015 52.037 0.065 0.000 0.806 250 A CB -0.173 18.847 19.000 0.032 0.000 1.080 250 A HN 0.684 nan 8.150 nan 0.000 0.509 251 Y N -0.047 120.206 120.300 -0.078 0.000 2.662 251 Y HA 0.860 5.422 4.550 0.020 0.000 0.335 251 Y C -0.272 175.588 175.900 -0.067 0.000 1.066 251 Y CA -1.206 56.827 58.100 -0.112 0.000 1.116 251 Y CB 1.081 39.459 38.460 -0.136 0.000 1.308 251 Y HN 0.341 nan 8.280 nan 0.000 0.502 252 T N 1.803 116.394 114.554 0.062 0.000 2.841 252 T HA 0.473 4.835 4.350 0.020 0.000 0.285 252 T C -1.142 173.662 174.700 0.172 0.000 0.991 252 T CA -0.694 61.408 62.100 0.003 0.000 0.966 252 T CB 1.442 70.308 68.868 -0.003 0.000 0.962 252 T HN 0.604 nan 8.240 nan 0.000 0.438 253 V N 4.284 124.304 119.914 0.176 0.000 2.408 253 V HA 0.372 4.504 4.120 0.020 0.000 0.267 253 V C 0.197 176.359 176.094 0.114 0.000 1.047 253 V CA -0.652 61.796 62.300 0.247 0.000 0.937 253 V CB 0.646 32.655 31.823 0.310 0.000 0.999 253 V HN 0.836 nan 8.190 nan 0.000 0.472 254 N N 4.660 123.409 118.700 0.081 0.000 2.479 254 N HA 0.174 4.926 4.740 0.020 0.000 0.261 254 N C 0.653 176.162 175.510 -0.001 0.000 0.979 254 N CA -0.446 52.622 53.050 0.030 0.000 0.930 254 N CB 1.664 40.164 38.487 0.022 0.000 1.172 254 N HN 0.545 nan 8.380 nan 0.000 0.499 255 Q N 2.608 122.401 119.800 -0.012 0.000 2.224 255 Q HA 0.012 4.365 4.340 0.020 0.000 0.203 255 Q C 0.482 176.452 176.000 -0.050 0.000 0.970 255 Q CA 1.203 56.977 55.803 -0.048 0.000 0.865 255 Q CB 0.260 28.973 28.738 -0.041 0.000 0.922 255 Q HN 0.484 nan 8.270 nan 0.000 0.445 256 R N 0.144 120.631 120.500 -0.023 0.000 2.328 256 R HA 0.153 4.505 4.340 0.020 0.000 0.200 256 R C 0.421 176.708 176.300 -0.021 0.000 0.983 256 R CA -0.027 56.065 56.100 -0.013 0.000 1.062 256 R CB -0.349 29.952 30.300 0.002 0.000 0.956 256 R HN 0.142 nan 8.270 nan 0.000 0.479 257 L N 2.324 123.526 121.223 -0.035 0.000 2.404 257 L HA 0.164 4.516 4.340 0.020 0.000 0.277 257 L C -0.482 176.353 176.870 -0.058 0.000 1.184 257 L CA -0.110 54.706 54.840 -0.040 0.000 1.013 257 L CB -0.144 41.894 42.059 -0.035 0.000 1.318 257 L HN -0.092 nan 8.230 nan 0.000 0.435 258 V N 2.781 122.670 119.914 -0.041 0.000 2.732 258 V HA 0.608 4.740 4.120 0.020 0.000 0.310 258 V C 0.340 176.409 176.094 -0.042 0.000 1.053 258 V CA -1.127 61.151 62.300 -0.038 0.000 0.957 258 V CB 1.897 33.719 31.823 -0.001 0.000 1.018 258 V HN 0.596 nan 8.190 nan 0.000 0.452 259 R N 2.073 122.542 120.500 -0.052 0.000 2.549 259 R HA 0.529 4.881 4.340 0.020 0.000 0.259 259 R C 1.208 177.524 176.300 0.027 0.000 1.095 259 R CA -0.182 55.886 56.100 -0.053 0.000 1.148 259 R CB 1.133 31.310 30.300 -0.204 0.000 1.181 259 R HN 1.009 nan 8.270 nan 0.000 0.571 260 G N 0.656 109.478 108.800 0.036 0.000 3.181 260 G HA2 0.189 4.161 3.960 0.020 0.000 0.219 260 G HA3 0.189 4.161 3.960 0.020 0.000 0.219 260 G C 0.133 175.047 174.900 0.022 0.000 1.182 260 G CA 0.049 45.169 45.100 0.032 0.000 0.791 260 G HN 0.174 nan 8.290 nan 0.000 0.537 261 L N -0.400 120.834 121.223 0.018 0.000 2.381 261 L HA 0.442 4.794 4.340 0.020 0.000 0.268 261 L C -1.165 175.587 176.870 -0.197 0.000 0.997 261 L CA -1.074 53.667 54.840 -0.164 0.000 0.818 261 L CB 2.414 44.179 42.059 -0.491 0.000 1.310 261 L HN -0.221 nan 8.230 nan 0.000 0.416 262 D N 1.733 122.019 120.400 -0.189 0.000 2.943 262 D HA 0.164 4.816 4.640 0.020 0.000 0.249 262 D C 0.064 176.332 176.300 -0.053 0.000 1.231 262 D CA 0.178 54.135 54.000 -0.073 0.000 0.979 262 D CB 0.140 40.941 40.800 0.002 0.000 1.053 262 D HN 0.485 nan 8.370 nan 0.000 0.504 263 Y N -2.313 117.911 120.300 -0.127 0.000 2.610 263 Y HA 0.326 4.886 4.550 0.018 0.000 0.254 263 Y C -0.346 175.491 175.900 -0.104 0.000 1.110 263 Y CA -1.070 56.946 58.100 -0.139 0.000 1.238 263 Y CB -1.117 37.216 38.460 -0.210 0.000 1.322 263 Y HN -0.203 nan 8.280 nan 0.000 0.547 264 Y N 4.025 124.537 120.300 0.353 0.000 2.397 264 Y HA 0.216 4.779 4.550 0.021 0.000 0.335 264 Y C 1.424 177.433 175.900 0.182 0.000 1.213 264 Y CA 0.285 58.566 58.100 0.303 0.000 1.391 264 Y CB 0.683 39.251 38.460 0.180 0.000 1.293 264 Y HN 0.312 nan 8.280 nan 0.000 0.557 265 N N 0.905 119.810 118.700 0.341 0.000 3.411 265 N HA 0.102 4.855 4.740 0.020 0.000 0.236 265 N C 1.067 176.627 175.510 0.084 0.000 1.053 265 N CA 0.113 53.264 53.050 0.170 0.000 1.133 265 N CB 0.257 38.811 38.487 0.112 0.000 1.460 265 N HN 0.463 nan 8.380 nan 0.000 0.724 266 R N 0.614 121.132 120.500 0.029 0.000 2.023 266 R HA 0.238 4.590 4.340 0.020 0.000 0.217 266 R C 0.242 176.540 176.300 -0.003 0.000 1.255 266 R CA 0.856 56.927 56.100 -0.049 0.000 0.981 266 R CB -0.938 29.244 30.300 -0.196 0.000 0.853 266 R HN 0.147 nan 8.270 nan 0.000 0.463 267 T N 3.315 117.915 114.554 0.076 0.000 2.853 267 T HA 0.254 4.617 4.350 0.020 0.000 0.298 267 T C -0.068 174.736 174.700 0.173 0.000 0.978 267 T CA -0.193 62.014 62.100 0.177 0.000 1.152 267 T CB 0.739 69.760 68.868 0.255 0.000 0.914 267 T HN 0.134 nan 8.240 nan 0.000 0.539 268 V N 1.932 121.916 119.914 0.117 0.000 2.638 268 V HA 0.934 5.066 4.120 0.020 0.000 0.306 268 V C -0.813 175.365 176.094 0.141 0.000 1.052 268 V CA -1.458 60.844 62.300 0.003 0.000 0.885 268 V CB 1.215 32.943 31.823 -0.159 0.000 0.999 268 V HN 0.791 nan 8.190 nan 0.000 0.424 269 F N 0.359 120.267 119.950 -0.071 0.000 2.631 269 F HA 0.933 5.473 4.527 0.022 0.000 0.308 269 F C -0.829 174.955 175.800 -0.026 0.000 1.097 269 F CA -1.020 56.947 58.000 -0.054 0.000 0.952 269 F CB 1.992 40.958 39.000 -0.057 0.000 1.307 269 F HN 0.589 nan 8.300 nan 0.000 0.450 270 E N 1.383 121.591 120.200 0.013 0.000 2.308 270 E HA 0.275 4.638 4.350 0.020 0.000 0.275 270 E C -2.285 174.377 176.600 0.104 0.000 0.890 270 E CA -0.577 55.832 56.400 0.015 0.000 0.754 270 E CB 2.129 31.826 29.700 -0.005 0.000 1.207 270 E HN 0.707 nan 8.360 nan 0.000 0.426 271 W N 2.824 124.214 121.300 0.150 0.000 2.314 271 W HA 0.445 5.116 4.660 0.019 0.000 0.310 271 W C -0.582 175.952 176.519 0.024 0.000 1.075 271 W CA -0.369 57.067 57.345 0.152 0.000 1.253 271 W CB 1.197 30.831 29.460 0.290 0.000 1.238 271 W HN 0.163 nan 8.180 nan 0.000 0.440 272 V N 2.914 122.958 119.914 0.217 0.000 2.769 272 V HA 0.662 4.795 4.120 0.020 0.000 0.312 272 V C -0.005 176.113 176.094 0.041 0.000 1.058 272 V CA -0.700 61.653 62.300 0.089 0.000 0.952 272 V CB 2.040 33.896 31.823 0.055 0.000 1.019 272 V HN 0.435 nan 8.190 nan 0.000 0.445 273 T N 2.490 117.041 114.554 -0.005 0.000 2.916 273 T HA 0.428 4.790 4.350 0.020 0.000 0.292 273 T C -0.654 174.042 174.700 -0.007 0.000 1.055 273 T CA -0.561 61.526 62.100 -0.021 0.000 1.009 273 T CB 1.651 70.479 68.868 -0.067 0.000 1.118 273 T HN 0.812 nan 8.240 nan 0.000 0.497 280 G N -0.366 108.416 108.800 -0.030 0.000 5.347 280 G HA2 -0.326 3.646 3.960 0.020 0.000 0.299 280 G HA3 -0.326 3.646 3.960 0.020 0.000 0.299 280 G C 0.126 175.021 174.900 -0.009 0.000 1.492 280 G CA 0.055 45.144 45.100 -0.019 0.000 0.991 280 G HN 0.468 nan 8.290 nan 0.000 0.749 281 T N 1.969 116.523 114.554 0.000 0.000 2.799 281 T HA 0.445 4.807 4.350 0.020 0.000 0.296 281 T C 1.446 176.164 174.700 0.029 0.000 0.947 281 T CA 0.391 62.507 62.100 0.028 0.000 1.141 281 T CB 1.915 70.798 68.868 0.025 0.000 0.891 281 T HN 0.643 nan 8.240 nan 0.000 0.533 282 V N 1.663 121.603 119.914 0.043 0.000 2.949 282 V HA 0.172 4.304 4.120 0.020 0.000 0.245 282 V C 1.014 177.184 176.094 0.126 0.000 1.086 282 V CA 0.099 62.411 62.300 0.019 0.000 1.097 282 V CB 0.511 32.260 31.823 -0.124 0.000 0.762 282 V HN 0.978 nan 8.190 nan 0.000 0.470 283 C N 0.347 119.783 119.300 0.227 0.000 2.783 283 C HA 0.867 5.339 4.460 0.020 0.000 0.312 283 C C -0.582 174.566 174.990 0.264 0.000 1.182 283 C CA 0.007 59.221 59.018 0.327 0.000 1.432 283 C CB 0.718 28.740 27.740 0.470 0.000 1.933 283 C HN 0.551 nan 8.230 nan 0.000 0.473 284 A N 3.285 126.212 122.820 0.178 0.000 2.574 284 A HA 1.010 5.343 4.320 0.020 0.000 0.297 284 A C -0.359 177.141 177.584 -0.141 0.000 1.062 284 A CA 0.310 52.319 52.037 -0.045 0.000 0.686 284 A CB 1.409 20.411 19.000 0.004 0.000 1.285 284 A HN 2.307 nan 8.150 nan 0.000 0.403 285 G N -1.040 107.411 108.800 -0.581 0.000 2.489 285 G HA2 0.920 4.893 3.960 0.020 0.000 0.305 285 G HA3 0.920 4.893 3.960 0.020 0.000 0.305 285 G C -0.287 174.301 174.900 -0.521 0.000 1.311 285 G CA 0.295 45.166 45.100 -0.382 0.000 0.813 285 G HN 2.271 nan 8.290 nan 0.000 0.480 286 G N -1.246 107.612 108.800 0.096 0.000 2.348 286 G HA2 0.593 4.566 3.960 0.020 0.000 0.296 286 G HA3 0.593 4.566 3.960 0.020 0.000 0.296 286 G C -1.385 173.857 174.900 0.570 0.000 1.258 286 G CA -0.365 44.872 45.100 0.229 0.000 0.868 286 G HN 0.738 nan 8.290 nan 0.000 0.488 287 R N -0.949 119.857 120.500 0.510 0.000 2.536 287 R HA 0.684 5.036 4.340 0.020 0.000 0.279 287 R C -0.849 175.743 176.300 0.487 0.000 1.001 287 R CA -0.710 55.610 56.100 0.367 0.000 1.027 287 R CB 0.904 31.317 30.300 0.189 0.000 1.096 287 R HN 0.964 nan 8.270 nan 0.000 0.502 288 Y N 0.854 121.259 120.300 0.176 0.000 2.721 288 Y HA 0.356 4.920 4.550 0.023 0.000 0.284 288 Y C -0.615 175.313 175.900 0.047 0.000 0.976 288 Y CA -0.974 57.183 58.100 0.094 0.000 1.142 288 Y CB 0.109 38.514 38.460 -0.091 0.000 1.168 288 Y HN 0.572 nan 8.280 nan 0.000 0.615 289 D N 1.430 121.851 120.400 0.034 0.000 2.218 289 D HA -0.088 4.564 4.640 0.020 0.000 0.204 289 D C 2.006 178.345 176.300 0.064 0.000 0.976 289 D CA 1.893 55.894 54.000 0.001 0.000 0.853 289 D CB -0.004 40.801 40.800 0.009 0.000 0.939 289 D HN 0.824 nan 8.370 nan 0.000 0.481 290 G N 0.106 108.969 108.800 0.104 0.000 2.603 290 G HA2 -0.090 3.882 3.960 0.020 0.000 0.214 290 G HA3 -0.090 3.882 3.960 0.020 0.000 0.214 290 G C 1.488 176.455 174.900 0.110 0.000 1.140 290 G CA -0.133 45.026 45.100 0.098 0.000 0.800 290 G HN 0.199 nan 8.290 nan 0.000 0.533 291 L N 1.134 122.451 121.223 0.157 0.000 2.127 291 L HA -0.004 4.348 4.340 0.020 0.000 0.211 291 L C 2.724 179.651 176.870 0.096 0.000 1.089 291 L CA 1.264 56.169 54.840 0.108 0.000 0.757 291 L CB -0.266 41.812 42.059 0.032 0.000 0.899 291 L HN 0.066 nan 8.230 nan 0.000 0.434 292 V N 0.493 120.492 119.914 0.142 0.000 2.490 292 V HA -0.267 3.865 4.120 0.020 0.000 0.250 292 V C 2.532 178.649 176.094 0.038 0.000 1.061 292 V CA 1.921 64.276 62.300 0.092 0.000 1.064 292 V CB -0.816 31.073 31.823 0.109 0.000 0.670 292 V HN 0.740 nan 8.190 nan 0.000 0.461 293 E N -0.823 119.402 120.200 0.043 0.000 2.170 293 E HA -0.175 4.187 4.350 0.020 0.000 0.191 293 E C 2.092 178.698 176.600 0.009 0.000 0.981 293 E CA 0.512 56.924 56.400 0.020 0.000 0.830 293 E CB -0.336 29.380 29.700 0.028 0.000 0.775 293 E HN 0.501 nan 8.360 nan 0.000 0.470 294 Q N 0.340 120.153 119.800 0.021 0.000 2.045 294 Q HA -0.132 4.220 4.340 0.020 0.000 0.206 294 Q C 1.594 177.590 176.000 -0.008 0.000 0.991 294 Q CA 1.151 56.962 55.803 0.013 0.000 0.851 294 Q CB -0.084 28.671 28.738 0.029 0.000 0.911 294 Q HN 0.317 nan 8.270 nan 0.000 0.418 295 L N -0.287 120.925 121.223 -0.018 0.000 2.682 295 L HA 0.111 4.463 4.340 0.020 0.000 0.240 295 L C 1.135 177.977 176.870 -0.048 0.000 1.178 295 L CA 1.215 56.029 54.840 -0.044 0.000 0.970 295 L CB -0.322 41.699 42.059 -0.063 0.000 1.179 295 L HN 0.427 nan 8.230 nan 0.000 0.435 296 G N -1.968 106.809 108.800 -0.038 0.000 2.159 296 G HA2 -0.184 3.788 3.960 0.020 0.000 0.227 296 G HA3 -0.184 3.788 3.960 0.020 0.000 0.227 296 G C 0.635 175.502 174.900 -0.056 0.000 0.986 296 G CA -0.089 44.983 45.100 -0.047 0.000 0.651 296 G HN 0.669 nan 8.290 nan 0.000 0.523 297 G N -0.803 107.968 108.800 -0.048 0.000 2.795 297 G HA2 0.673 4.646 3.960 0.020 0.000 0.267 297 G HA3 0.673 4.646 3.960 0.020 0.000 0.267 297 G C 0.041 174.913 174.900 -0.046 0.000 1.362 297 G CA -0.871 44.193 45.100 -0.060 0.000 1.048 297 G HN 0.341 nan 8.290 nan 0.000 0.547 298 R N -0.455 120.019 120.500 -0.043 0.000 2.500 298 R HA 0.516 4.868 4.340 0.020 0.000 0.275 298 R C 0.251 176.592 176.300 0.069 0.000 1.051 298 R CA -0.449 55.654 56.100 0.005 0.000 1.088 298 R CB 0.774 31.096 30.300 0.036 0.000 1.063 298 R HN 0.547 nan 8.270 nan 0.000 0.511 299 A N 1.443 124.309 122.820 0.076 0.000 2.488 299 A HA 0.331 4.663 4.320 0.020 0.000 0.249 299 A C -0.210 177.430 177.584 0.094 0.000 1.083 299 A CA 0.508 52.592 52.037 0.077 0.000 0.768 299 A CB 0.177 19.215 19.000 0.065 0.000 1.017 299 A HN 0.575 nan 8.150 nan 0.000 0.496 300 T N 4.396 119.005 114.554 0.092 0.000 3.041 300 T HA 0.545 4.907 4.350 0.020 0.000 0.321 300 T C -2.973 171.775 174.700 0.080 0.000 1.184 300 T CA -0.567 61.592 62.100 0.099 0.000 1.050 300 T CB 1.857 70.800 68.868 0.125 0.000 1.159 300 T HN 0.429 nan 8.240 nan 0.000 0.469 301 P HA 0.641 nan 4.420 nan 0.000 0.275 301 P C -1.519 175.722 177.300 -0.099 0.000 1.227 301 P CA -0.399 62.693 63.100 -0.015 0.000 0.781 301 P CB 0.761 32.465 31.700 0.006 0.000 0.906 302 A N 1.966 124.589 122.820 -0.327 0.000 2.572 302 A HA 0.767 5.099 4.320 0.020 0.000 0.295 302 A C -1.352 175.745 177.584 -0.811 0.000 1.072 302 A CA -0.557 51.037 52.037 -0.739 0.000 0.691 302 A CB 1.340 19.635 19.000 -1.176 0.000 1.291 302 A HN 0.294 nan 8.150 nan 0.000 0.404 303 V N -0.618 118.935 119.914 -0.601 0.000 3.087 303 V HA 0.994 5.127 4.120 0.020 0.000 0.306 303 V C 0.309 176.442 176.094 0.066 0.000 1.187 303 V CA 0.000 62.231 62.300 -0.115 0.000 0.999 303 V CB 1.405 33.261 31.823 0.054 0.000 1.049 303 V HN 2.178 nan 8.190 nan 0.000 0.431 304 G N 1.104 110.117 108.800 0.355 0.000 2.428 304 G HA2 0.835 4.807 3.960 0.020 0.000 0.304 304 G HA3 0.835 4.807 3.960 0.020 0.000 0.304 304 G C -1.798 173.385 174.900 0.472 0.000 1.303 304 G CA 0.075 45.354 45.100 0.299 0.000 0.825 304 G HN 1.808 nan 8.290 nan 0.000 0.484 305 F N -2.356 117.786 119.950 0.320 0.000 2.773 305 F HA 0.936 5.475 4.527 0.020 0.000 0.314 305 F C -0.567 175.377 175.800 0.241 0.000 1.160 305 F CA -1.182 56.971 58.000 0.255 0.000 0.920 305 F CB 1.270 40.463 39.000 0.323 0.000 1.323 305 F HN 1.471 nan 8.300 nan 0.000 0.457 306 A N 2.258 125.388 122.820 0.516 0.000 2.549 306 A HA 0.812 5.145 4.320 0.020 0.000 0.297 306 A C -1.748 176.120 177.584 0.473 0.000 1.061 306 A CA -0.685 51.605 52.037 0.422 0.000 0.690 306 A CB 2.064 21.285 19.000 0.369 0.000 1.287 306 A HN 1.164 nan 8.150 nan 0.000 0.402 307 M N 1.938 121.785 119.600 0.412 0.000 2.395 307 M HA 0.595 5.088 4.480 0.020 0.000 0.307 307 M C 0.026 176.477 176.300 0.251 0.000 1.091 307 M CA -0.439 55.058 55.300 0.329 0.000 0.919 307 M CB 1.905 34.701 32.600 0.327 0.000 1.662 307 M HN 0.956 nan 8.290 nan 0.000 0.440 308 G N 4.724 113.643 108.800 0.198 0.000 2.444 308 G HA2 0.356 4.328 3.960 0.020 0.000 0.303 308 G HA3 0.356 4.328 3.960 0.020 0.000 0.303 308 G C 0.543 175.522 174.900 0.131 0.000 1.032 308 G CA -0.470 44.749 45.100 0.198 0.000 1.137 308 G HN 0.912 nan 8.290 nan 0.000 0.430 309 L N 1.637 122.962 121.223 0.170 0.000 2.353 309 L HA -0.093 4.260 4.340 0.020 0.000 0.220 309 L C 2.488 179.316 176.870 -0.069 0.000 1.133 309 L CA 0.857 55.705 54.840 0.013 0.000 0.798 309 L CB -0.091 42.057 42.059 0.147 0.000 0.922 309 L HN 0.434 nan 8.230 nan 0.000 0.445 310 E N 0.073 120.398 120.200 0.209 0.000 2.112 310 E HA -0.110 4.252 4.350 0.020 0.000 0.190 310 E C 2.296 178.942 176.600 0.076 0.000 0.979 310 E CA 0.778 57.321 56.400 0.238 0.000 0.814 310 E CB 0.065 30.014 29.700 0.415 0.000 0.762 310 E HN 0.324 nan 8.360 nan 0.000 0.460 311 R N -0.150 120.384 120.500 0.057 0.000 2.115 311 R HA -0.038 4.314 4.340 0.020 0.000 0.226 311 R C 2.168 178.393 176.300 -0.124 0.000 1.100 311 R CA 0.585 56.678 56.100 -0.012 0.000 0.980 311 R CB -0.254 30.043 30.300 -0.005 0.000 0.875 311 R HN 0.104 nan 8.270 nan 0.000 0.445 312 L N 0.486 121.600 121.223 -0.182 0.000 1.994 312 L HA -0.142 4.210 4.340 0.020 0.000 0.208 312 L C 2.068 178.716 176.870 -0.371 0.000 1.071 312 L CA 1.547 56.221 54.840 -0.276 0.000 0.745 312 L CB -0.269 41.614 42.059 -0.294 0.000 0.892 312 L HN -0.088 nan 8.230 nan 0.000 0.431 313 V N -0.567 119.047 119.914 -0.501 0.000 2.407 313 V HA -0.271 3.861 4.120 0.020 0.000 0.248 313 V C 2.468 178.359 176.094 -0.337 0.000 1.055 313 V CA 1.250 63.194 62.300 -0.592 0.000 1.049 313 V CB -0.575 30.655 31.823 -0.988 0.000 0.662 313 V HN 0.356 nan 8.190 nan 0.000 0.455 314 L N -0.858 120.241 121.223 -0.205 0.000 2.109 314 L HA -0.085 4.267 4.340 0.020 0.000 0.207 314 L C 2.360 179.143 176.870 -0.145 0.000 1.086 314 L CA 1.659 56.434 54.840 -0.109 0.000 0.760 314 L CB -0.937 41.110 42.059 -0.020 0.000 0.910 314 L HN 0.378 nan 8.230 nan 0.000 0.437 315 L N -0.580 120.531 121.223 -0.187 0.000 2.072 315 L HA -0.106 4.246 4.340 0.020 0.000 0.205 315 L C 2.442 179.161 176.870 -0.252 0.000 1.079 315 L CA 1.465 56.179 54.840 -0.210 0.000 0.752 315 L CB -0.585 41.334 42.059 -0.232 0.000 0.906 315 L HN -0.083 nan 8.230 nan 0.000 0.436 316 V N -0.160 119.572 119.914 -0.304 0.000 2.220 316 V HA -0.354 3.778 4.120 0.020 0.000 0.246 316 V C 2.572 178.511 176.094 -0.258 0.000 1.049 316 V CA 2.115 64.209 62.300 -0.345 0.000 1.003 316 V CB -0.858 30.632 31.823 -0.555 0.000 0.634 316 V HN 0.531 nan 8.190 nan 0.000 0.444 317 Q N -0.409 119.253 119.800 -0.230 0.000 2.217 317 Q HA -0.282 4.070 4.340 0.020 0.000 0.209 317 Q C 2.276 178.219 176.000 -0.095 0.000 0.988 317 Q CA 2.002 57.729 55.803 -0.126 0.000 0.878 317 Q CB -0.369 28.310 28.738 -0.098 0.000 0.909 317 Q HN 0.732 nan 8.270 nan 0.000 0.424 318 A N -0.148 122.599 122.820 -0.123 0.000 1.871 318 A HA -0.025 4.308 4.320 0.020 0.000 0.211 318 A C 2.131 179.634 177.584 -0.136 0.000 1.207 318 A CA 0.652 52.624 52.037 -0.108 0.000 0.620 318 A CB -0.341 18.591 19.000 -0.113 0.000 0.860 318 A HN 0.188 nan 8.150 nan 0.000 0.450 319 V N 0.877 120.663 119.914 -0.214 0.000 3.217 319 V HA -0.016 4.116 4.120 0.020 0.000 0.264 319 V C 1.058 177.048 176.094 -0.174 0.000 1.135 319 V CA 1.456 63.578 62.300 -0.296 0.000 1.142 319 V CB -0.510 30.986 31.823 -0.545 0.000 0.754 319 V HN 0.592 nan 8.190 nan 0.000 0.484 320 N N -0.253 118.378 118.700 -0.114 0.000 2.517 320 N HA 0.144 4.896 4.740 0.020 0.000 0.285 320 N C -1.458 174.058 175.510 0.011 0.000 1.528 320 N CA -1.019 52.011 53.050 -0.033 0.000 0.892 320 N CB 0.915 39.388 38.487 -0.023 0.000 1.356 320 N HN 0.211 nan 8.380 nan 0.000 0.495 321 P HA -0.238 nan 4.420 nan 0.000 0.238 321 P C -0.034 177.287 177.300 0.035 0.000 1.108 321 P CA 1.663 64.766 63.100 0.006 0.000 0.992 321 P CB 0.259 31.959 31.700 0.001 0.000 0.748 322 E N -1.862 118.369 120.200 0.051 0.000 3.105 322 E HA 0.177 4.539 4.350 0.020 0.000 0.219 322 E C -0.423 176.230 176.600 0.088 0.000 1.064 322 E CA -0.816 55.617 56.400 0.055 0.000 1.342 322 E CB -0.437 29.277 29.700 0.023 0.000 1.295 322 E HN 0.170 nan 8.360 nan 0.000 0.438 323 F N 2.432 122.361 119.950 -0.035 0.000 2.487 323 F HA 0.104 4.644 4.527 0.021 0.000 0.364 323 F C 0.205 175.988 175.800 -0.028 0.000 1.126 323 F CA -0.114 57.864 58.000 -0.037 0.000 1.135 323 F CB 0.181 39.147 39.000 -0.056 0.000 1.127 323 F HN -0.270 nan 8.300 nan 0.000 0.559 324 K N 4.612 124.943 120.400 -0.116 0.000 2.118 324 K HA 0.712 5.044 4.320 0.020 0.000 0.254 324 K C -0.465 176.078 176.600 -0.095 0.000 0.961 324 K CA -0.619 55.638 56.287 -0.051 0.000 0.876 324 K CB 1.739 34.207 32.500 -0.054 0.000 1.077 324 K HN 0.640 nan 8.250 nan 0.000 0.440 325 A N 1.386 124.206 122.820 -0.001 0.000 2.269 325 A HA 0.324 4.656 4.320 0.020 0.000 0.327 325 A C -0.446 177.139 177.584 0.002 0.000 1.112 325 A CA -0.674 51.370 52.037 0.011 0.000 0.865 325 A CB 0.219 19.263 19.000 0.074 0.000 1.227 325 A HN 0.829 nan 8.150 nan 0.000 0.498 326 D N 0.585 120.992 120.400 0.011 0.000 2.449 326 D HA 0.198 4.851 4.640 0.020 0.000 0.236 326 D C -2.454 173.871 176.300 0.041 0.000 1.149 326 D CA -0.344 53.667 54.000 0.018 0.000 0.878 326 D CB -0.111 40.705 40.800 0.026 0.000 1.198 326 D HN 0.077 nan 8.370 nan 0.000 0.446 327 P HA 0.059 nan 4.420 nan 0.000 0.282 327 P C 0.787 178.139 177.300 0.087 0.000 1.249 327 P CA -0.601 62.539 63.100 0.067 0.000 0.806 327 P CB 1.464 33.199 31.700 0.059 0.000 0.984 328 V N -0.067 119.926 119.914 0.131 0.000 3.608 328 V HA 0.185 4.318 4.120 0.020 0.000 0.269 328 V C 0.432 176.593 176.094 0.111 0.000 1.245 328 V CA 0.388 62.764 62.300 0.128 0.000 1.138 328 V CB -0.142 31.783 31.823 0.170 0.000 0.841 328 V HN 0.164 nan 8.190 nan 0.000 0.451 329 V N 1.007 121.001 119.914 0.134 0.000 2.709 329 V HA 0.500 4.632 4.120 0.020 0.000 0.308 329 V C -0.083 176.066 176.094 0.091 0.000 1.062 329 V CA -0.296 62.061 62.300 0.096 0.000 0.901 329 V CB 2.192 34.088 31.823 0.121 0.000 1.003 329 V HN 0.271 nan 8.190 nan 0.000 0.425 330 D N 3.000 123.436 120.400 0.060 0.000 2.525 330 D HA 0.298 4.950 4.640 0.020 0.000 0.248 330 D C 0.176 176.509 176.300 0.056 0.000 1.000 330 D CA 0.956 54.986 54.000 0.050 0.000 0.923 330 D CB 0.991 41.809 40.800 0.029 0.000 1.101 330 D HN 0.409 nan 8.370 nan 0.000 0.493 331 I N 0.333 120.933 120.570 0.050 0.000 2.465 331 I HA 0.251 4.433 4.170 0.020 0.000 0.291 331 I C -1.231 174.932 176.117 0.077 0.000 1.014 331 I CA -1.079 60.250 61.300 0.049 0.000 1.093 331 I CB 2.170 40.173 38.000 0.004 0.000 1.267 331 I HN -0.212 nan 8.210 nan 0.000 0.431 332 Y N 6.379 126.664 120.300 -0.025 0.000 2.335 332 Y HA 0.542 5.104 4.550 0.020 0.000 0.338 332 Y C -0.913 174.973 175.900 -0.022 0.000 0.977 332 Y CA -0.818 57.266 58.100 -0.028 0.000 1.114 332 Y CB 1.657 40.137 38.460 0.034 0.000 1.182 332 Y HN 0.463 nan 8.280 nan 0.000 0.463 333 L N 7.480 128.393 121.223 -0.516 0.000 2.270 333 L HA 0.471 4.823 4.340 0.020 0.000 0.286 333 L C -1.154 175.513 176.870 -0.338 0.000 1.059 333 L CA -0.600 54.048 54.840 -0.321 0.000 0.839 333 L CB 0.221 42.108 42.059 -0.287 0.000 1.221 333 L HN 0.461 nan 8.230 nan 0.000 0.431 334 V N 4.390 124.257 119.914 -0.079 0.000 2.583 334 V HA 0.664 4.796 4.120 0.020 0.000 0.287 334 V C 0.351 176.476 176.094 0.052 0.000 1.051 334 V CA -0.244 62.096 62.300 0.066 0.000 1.010 334 V CB 1.221 33.178 31.823 0.223 0.000 0.988 334 V HN 0.838 nan 8.190 nan 0.000 0.478 335 A N 3.795 126.694 122.820 0.132 0.000 2.456 335 A HA 0.770 5.102 4.320 0.020 0.000 0.288 335 A C -0.595 177.113 177.584 0.206 0.000 1.042 335 A CA -0.341 51.787 52.037 0.153 0.000 0.738 335 A CB 1.990 21.010 19.000 0.034 0.000 1.266 335 A HN 0.746 nan 8.150 nan 0.000 0.407 336 S N 0.995 116.846 115.700 0.251 0.000 2.651 336 S HA 0.955 5.437 4.470 0.020 0.000 0.279 336 S C -0.111 174.488 174.600 -0.002 0.000 1.148 336 S CA 0.757 58.977 58.200 0.034 0.000 0.837 336 S CB 1.695 64.735 63.200 -0.267 0.000 1.138 336 S HN 2.823 nan 8.310 nan 0.000 0.478 337 G N 0.641 109.404 108.800 -0.063 0.000 2.555 337 G HA2 0.431 4.403 3.960 0.020 0.000 0.686 337 G HA3 0.431 4.403 3.960 0.020 0.000 0.686 337 G C -0.244 174.644 174.900 -0.020 0.000 1.275 337 G CA -0.288 44.786 45.100 -0.044 0.000 0.871 337 G HN 1.550 nan 8.290 nan 0.000 0.603 338 A N 0.772 123.581 122.820 -0.018 0.000 2.476 338 A HA 0.507 4.839 4.320 0.020 0.000 0.275 338 A C 1.139 178.723 177.584 -0.001 0.000 1.133 338 A CA 1.255 53.286 52.037 -0.010 0.000 0.797 338 A CB -0.323 18.671 19.000 -0.010 0.000 1.081 338 A HN 1.646 nan 8.150 nan 0.000 0.510 339 D N 2.133 122.534 120.400 0.002 0.000 2.772 339 D HA -0.146 4.506 4.640 0.020 0.000 0.233 339 D C 0.933 177.239 176.300 0.011 0.000 1.143 339 D CA 1.615 55.620 54.000 0.007 0.000 0.700 339 D CB -1.596 39.207 40.800 0.004 0.000 1.076 339 D HN 0.677 nan 8.370 nan 0.000 0.430 340 T N -0.517 114.046 114.554 0.015 0.000 2.821 340 T HA -0.159 4.203 4.350 0.020 0.000 0.267 340 T C 1.938 176.649 174.700 0.017 0.000 1.046 340 T CA 0.769 62.881 62.100 0.020 0.000 1.139 340 T CB 0.145 69.033 68.868 0.033 0.000 0.871 340 T HN 0.185 nan 8.240 nan 0.000 0.454 341 Q N 1.120 120.933 119.800 0.022 0.000 2.112 341 Q HA -0.095 4.257 4.340 0.020 0.000 0.206 341 Q C 2.667 178.680 176.000 0.022 0.000 0.987 341 Q CA 1.386 57.206 55.803 0.028 0.000 0.858 341 Q CB -0.524 28.247 28.738 0.054 0.000 0.905 341 Q HN 0.477 nan 8.270 nan 0.000 0.420 342 S N 0.617 116.328 115.700 0.018 0.000 2.382 342 S HA -0.119 4.363 4.470 0.020 0.000 0.228 342 S C 1.967 176.569 174.600 0.004 0.000 1.027 342 S CA 0.969 59.177 58.200 0.013 0.000 0.991 342 S CB -0.199 63.007 63.200 0.010 0.000 0.823 342 S HN 0.516 nan 8.310 nan 0.000 0.469 343 A N 1.819 124.640 122.820 0.002 0.000 1.877 343 A HA 0.099 4.431 4.320 0.020 0.000 0.216 343 A C 2.398 179.974 177.584 -0.014 0.000 1.186 343 A CA 1.721 53.756 52.037 -0.003 0.000 0.620 343 A CB -1.235 17.766 19.000 0.001 0.000 0.822 343 A HN 0.511 nan 8.150 nan 0.000 0.443 344 A N -0.437 122.372 122.820 -0.017 0.000 1.883 344 A HA -0.195 4.138 4.320 0.020 0.000 0.217 344 A C 2.285 179.832 177.584 -0.062 0.000 1.186 344 A CA 2.032 54.043 52.037 -0.044 0.000 0.624 344 A CB -0.586 18.382 19.000 -0.055 0.000 0.822 344 A HN 0.537 nan 8.150 nan 0.000 0.444 345 M N -0.888 118.687 119.600 -0.042 0.000 2.254 345 M HA -0.082 4.410 4.480 0.020 0.000 0.265 345 M C 2.496 178.779 176.300 -0.028 0.000 1.066 345 M CA 1.127 56.405 55.300 -0.037 0.000 1.123 345 M CB -0.450 32.157 32.600 0.011 0.000 1.388 345 M HN 0.520 nan 8.290 nan 0.000 0.425 346 A N 0.484 123.292 122.820 -0.020 0.000 1.873 346 A HA -0.146 4.187 4.320 0.020 0.000 0.215 346 A C 2.064 179.634 177.584 -0.023 0.000 1.186 346 A CA 1.252 53.280 52.037 -0.016 0.000 0.616 346 A CB -0.728 18.266 19.000 -0.010 0.000 0.823 346 A HN 0.398 nan 8.150 nan 0.000 0.442 347 L N -0.332 120.873 121.223 -0.030 0.000 2.093 347 L HA -0.046 4.306 4.340 0.020 0.000 0.208 347 L C 2.740 179.584 176.870 -0.043 0.000 1.085 347 L CA 1.862 56.682 54.840 -0.034 0.000 0.755 347 L CB -0.664 41.372 42.059 -0.038 0.000 0.904 347 L HN 0.371 nan 8.230 nan 0.000 0.435 348 A N -0.896 121.889 122.820 -0.058 0.000 1.865 348 A HA -0.197 4.135 4.320 0.020 0.000 0.217 348 A C 2.151 179.706 177.584 -0.047 0.000 1.191 348 A CA 1.703 53.699 52.037 -0.068 0.000 0.623 348 A CB -0.598 18.345 19.000 -0.095 0.000 0.826 348 A HN 0.459 nan 8.150 nan 0.000 0.444 349 E N -0.476 119.703 120.200 -0.035 0.000 2.118 349 E HA -0.201 4.161 4.350 0.020 0.000 0.195 349 E C 2.162 178.751 176.600 -0.019 0.000 0.992 349 E CA 1.061 57.447 56.400 -0.024 0.000 0.804 349 E CB -0.386 29.305 29.700 -0.015 0.000 0.741 349 E HN 0.621 nan 8.360 nan 0.000 0.458 350 R N 0.856 121.344 120.500 -0.020 0.000 2.057 350 R HA -0.047 4.305 4.340 0.020 0.000 0.229 350 R C 2.515 178.805 176.300 -0.016 0.000 1.136 350 R CA 0.775 56.866 56.100 -0.015 0.000 0.952 350 R CB -0.466 29.826 30.300 -0.014 0.000 0.848 350 R HN 0.170 nan 8.270 nan 0.000 0.430 351 L N 0.898 122.108 121.223 -0.021 0.000 2.261 351 L HA -0.142 4.210 4.340 0.020 0.000 0.216 351 L C 2.745 179.605 176.870 -0.018 0.000 1.114 351 L CA 1.071 55.899 54.840 -0.020 0.000 0.777 351 L CB -0.353 41.689 42.059 -0.027 0.000 0.910 351 L HN 0.138 nan 8.230 nan 0.000 0.440 352 R N -0.013 120.475 120.500 -0.021 0.000 2.073 352 R HA -0.101 4.251 4.340 0.020 0.000 0.229 352 R C 1.706 178.000 176.300 -0.010 0.000 1.120 352 R CA 1.234 57.324 56.100 -0.017 0.000 0.967 352 R CB -0.547 29.741 30.300 -0.020 0.000 0.862 352 R HN 0.434 nan 8.270 nan 0.000 0.436 353 D N 1.002 121.397 120.400 -0.009 0.000 2.117 353 D HA -0.142 4.511 4.640 0.020 0.000 0.197 353 D C 1.692 177.990 176.300 -0.003 0.000 0.987 353 D CA 1.250 55.247 54.000 -0.005 0.000 0.829 353 D CB -0.017 40.780 40.800 -0.005 0.000 0.961 353 D HN 0.414 nan 8.370 nan 0.000 0.460 354 E N -0.342 119.856 120.200 -0.004 0.000 2.170 354 E HA 0.010 4.373 4.350 0.020 0.000 0.191 354 E C 0.229 176.829 176.600 -0.000 0.000 0.981 354 E CA 0.300 56.699 56.400 -0.002 0.000 0.830 354 E CB 0.309 30.008 29.700 -0.002 0.000 0.775 354 E HN 0.138 nan 8.360 nan 0.000 0.470 355 L N 2.260 123.481 121.223 -0.002 0.000 2.387 355 L HA 0.311 4.663 4.340 0.020 0.000 0.259 355 L C -2.501 174.369 176.870 -0.001 0.000 1.050 355 L CA -1.974 52.865 54.840 -0.001 0.000 0.922 355 L CB 0.872 42.930 42.059 -0.000 0.000 1.280 355 L HN -0.197 nan 8.230 nan 0.000 0.449 356 P HA 0.162 nan 4.420 nan 0.000 0.264 356 P C 0.995 178.297 177.300 0.003 0.000 1.193 356 P CA 0.231 63.332 63.100 0.002 0.000 0.763 356 P CB 0.834 32.536 31.700 0.004 0.000 0.810 357 G N 1.781 110.583 108.800 0.004 0.000 2.198 357 G HA2 -0.154 3.819 3.960 0.020 0.000 0.260 357 G HA3 -0.154 3.819 3.960 0.020 0.000 0.260 357 G C 0.050 174.952 174.900 0.005 0.000 1.025 357 G CA 0.106 45.209 45.100 0.006 0.000 0.769 357 G HN 0.688 nan 8.290 nan 0.000 0.507 358 V N -3.208 116.707 119.914 0.001 0.000 2.539 358 V HA 0.735 4.867 4.120 0.020 0.000 0.292 358 V C 0.389 176.481 176.094 -0.003 0.000 1.045 358 V CA -1.549 60.752 62.300 0.001 0.000 0.945 358 V CB 1.678 33.501 31.823 -0.001 0.000 0.993 358 V HN 0.228 nan 8.190 nan 0.000 0.464 359 K N 4.655 125.055 120.400 0.001 0.000 2.263 359 K HA 0.537 4.869 4.320 0.020 0.000 0.282 359 K C -0.926 175.663 176.600 -0.018 0.000 1.089 359 K CA -0.183 56.101 56.287 -0.006 0.000 0.907 359 K CB 1.228 33.734 32.500 0.010 0.000 1.148 359 K HN 0.718 nan 8.250 nan 0.000 0.470 360 L N 4.610 125.806 121.223 -0.044 0.000 2.333 360 L HA 0.489 4.841 4.340 0.020 0.000 0.280 360 L C -1.092 175.705 176.870 -0.122 0.000 1.004 360 L CA -0.679 54.120 54.840 -0.068 0.000 0.820 360 L CB 1.383 43.401 42.059 -0.069 0.000 1.247 360 L HN 0.649 nan 8.230 nan 0.000 0.416 361 M N 4.021 123.520 119.600 -0.169 0.000 2.243 361 M HA 0.392 4.884 4.480 0.020 0.000 0.324 361 M C -0.848 175.163 176.300 -0.482 0.000 1.031 361 M CA -0.368 54.767 55.300 -0.275 0.000 0.949 361 M CB 1.802 34.234 32.600 -0.280 0.000 1.615 361 M HN 0.510 nan 8.290 nan 0.000 0.430 362 T N 3.853 118.132 114.554 -0.458 0.000 2.749 362 T HA 0.173 4.535 4.350 0.020 0.000 0.295 362 T C -0.081 174.202 174.700 -0.694 0.000 0.936 362 T CA -0.347 61.406 62.100 -0.579 0.000 1.060 362 T CB 0.023 68.583 68.868 -0.513 0.000 0.904 362 T HN 0.745 nan 8.240 nan 0.000 0.500 363 N N 2.620 120.907 118.700 -0.690 0.000 2.407 363 N HA -0.018 4.734 4.740 0.020 0.000 0.250 363 N C -0.442 174.939 175.510 -0.216 0.000 1.236 363 N CA 0.467 53.343 53.050 -0.291 0.000 0.879 363 N CB 0.366 38.801 38.487 -0.088 0.000 1.088 363 N HN 0.546 nan 8.380 nan 0.000 0.450 364 H N 0.953 120.051 119.070 0.046 0.000 2.946 364 H HA 0.385 4.953 4.556 0.020 0.000 0.365 364 H C 0.542 175.904 175.328 0.056 0.000 1.197 364 H CA -0.063 56.005 56.048 0.033 0.000 1.131 364 H CB 1.844 31.618 29.762 0.020 0.000 1.849 364 H HN 0.811 nan 8.280 nan 0.000 0.555 365 G N 0.718 109.623 108.800 0.175 0.000 2.160 365 G HA2 -0.054 3.919 3.960 0.020 0.000 0.251 365 G HA3 -0.054 3.919 3.960 0.020 0.000 0.251 365 G C 0.833 175.782 174.900 0.082 0.000 1.008 365 G CA 1.056 46.216 45.100 0.099 0.000 0.724 365 G HN 1.388 nan 8.290 nan 0.000 0.514 366 G N -1.002 107.848 108.800 0.083 0.000 2.575 366 G HA2 0.453 4.425 3.960 0.020 0.000 0.267 366 G HA3 0.453 4.425 3.960 0.020 0.000 0.267 366 G C 1.274 176.211 174.900 0.061 0.000 1.264 366 G CA 1.382 46.513 45.100 0.052 0.000 0.935 366 G HN 2.823 nan 8.290 nan 0.000 0.568 367 G N -1.672 107.142 108.800 0.024 0.000 2.697 367 G HA2 0.463 4.436 3.960 0.020 0.000 0.684 367 G HA3 0.463 4.436 3.960 0.020 0.000 0.684 367 G C -0.388 174.495 174.900 -0.029 0.000 1.274 367 G CA 0.445 45.557 45.100 0.020 0.000 0.806 367 G HN 2.443 nan 8.290 nan 0.000 0.644 368 N N 0.246 118.908 118.700 -0.064 0.000 2.399 368 N HA 0.528 5.281 4.740 0.020 0.000 0.250 368 N C 1.151 176.598 175.510 -0.105 0.000 1.272 368 N CA -0.508 52.451 53.050 -0.151 0.000 0.928 368 N CB 0.434 38.843 38.487 -0.130 0.000 1.158 368 N HN 0.250 nan 8.380 nan 0.000 0.463 369 F N -0.210 119.586 119.950 -0.256 0.000 2.154 369 F HA -0.124 4.415 4.527 0.020 0.000 0.301 369 F C 2.007 177.394 175.800 -0.689 0.000 1.087 369 F CA 1.184 58.842 58.000 -0.571 0.000 1.274 369 F CB -0.645 37.959 39.000 -0.660 0.000 1.009 369 F HN 0.497 nan 8.300 nan 0.000 0.485 370 K N 0.411 120.728 120.400 -0.139 0.000 2.032 370 K HA -0.175 4.158 4.320 0.020 0.000 0.209 370 K C 2.072 178.680 176.600 0.012 0.000 1.048 370 K CA 1.077 57.343 56.287 -0.034 0.000 0.927 370 K CB -0.494 32.017 32.500 0.018 0.000 0.712 370 K HN 0.282 nan 8.250 nan 0.000 0.441 371 K N 1.326 121.728 120.400 0.004 0.000 1.985 371 K HA -0.161 4.171 4.320 0.020 0.000 0.210 371 K C 2.292 178.938 176.600 0.077 0.000 1.047 371 K CA 1.434 57.745 56.287 0.039 0.000 0.932 371 K CB -0.166 32.356 32.500 0.036 0.000 0.716 371 K HN 0.268 nan 8.250 nan 0.000 0.439 372 Q N -0.417 119.434 119.800 0.085 0.000 2.152 372 Q HA -0.177 4.176 4.340 0.020 0.000 0.206 372 Q C 2.045 178.212 176.000 0.279 0.000 0.985 372 Q CA 1.425 57.351 55.803 0.204 0.000 0.863 372 Q CB -0.169 28.701 28.738 0.219 0.000 0.904 372 Q HN 0.235 nan 8.270 nan 0.000 0.422 373 F N 0.121 120.141 119.950 0.117 0.000 2.206 373 F HA -0.017 4.522 4.527 0.020 0.000 0.298 373 F C 2.372 178.165 175.800 -0.012 0.000 1.090 373 F CA 0.588 58.618 58.000 0.050 0.000 1.323 373 F CB -1.102 37.927 39.000 0.048 0.000 1.028 373 F HN 0.034 nan 8.300 nan 0.000 0.492 374 A N 0.224 123.152 122.820 0.180 0.000 1.930 374 A HA -0.179 4.153 4.320 0.020 0.000 0.217 374 A C 2.350 179.927 177.584 -0.011 0.000 1.175 374 A CA 1.336 53.414 52.037 0.067 0.000 0.627 374 A CB -0.611 18.420 19.000 0.051 0.000 0.815 374 A HN 0.278 nan 8.150 nan 0.000 0.443 375 R N -0.283 120.206 120.500 -0.017 0.000 2.081 375 R HA -0.060 4.292 4.340 0.020 0.000 0.235 375 R C 2.472 178.634 176.300 -0.230 0.000 1.131 375 R CA 1.308 57.357 56.100 -0.085 0.000 0.960 375 R CB -0.543 29.760 30.300 0.006 0.000 0.856 375 R HN 0.491 nan 8.270 nan 0.000 0.436 376 A N 1.403 123.972 122.820 -0.418 0.000 1.908 376 A HA -0.226 4.106 4.320 0.020 0.000 0.218 376 A C 1.598 179.145 177.584 -0.062 0.000 1.181 376 A CA 1.945 53.764 52.037 -0.365 0.000 0.627 376 A CB -0.460 18.493 19.000 -0.079 0.000 0.818 376 A HN 0.251 nan 8.150 nan 0.000 0.445 377 D N -0.776 119.595 120.400 -0.049 0.000 2.224 377 D HA -0.121 4.531 4.640 0.020 0.000 0.205 377 D C 1.909 178.164 176.300 -0.076 0.000 0.965 377 D CA 1.267 55.246 54.000 -0.035 0.000 0.852 377 D CB -0.154 40.632 40.800 -0.023 0.000 0.947 377 D HN 0.640 nan 8.370 nan 0.000 0.494 378 K N 0.394 120.697 120.400 -0.162 0.000 2.063 378 K HA -0.171 4.161 4.320 0.020 0.000 0.208 378 K C 1.658 178.031 176.600 -0.377 0.000 1.048 378 K CA 1.125 57.218 56.287 -0.324 0.000 0.928 378 K CB -0.153 32.044 32.500 -0.506 0.000 0.713 378 K HN 0.144 nan 8.250 nan 0.000 0.442 379 W N 0.057 121.306 121.300 -0.085 0.000 2.905 379 W HA 0.220 4.892 4.660 0.020 0.000 0.251 379 W C 1.003 177.511 176.519 -0.019 0.000 1.305 379 W CA 0.492 57.813 57.345 -0.039 0.000 1.465 379 W CB 0.232 29.676 29.460 -0.027 0.000 1.122 379 W HN 0.407 nan 8.180 nan 0.000 0.659 380 G N 0.495 109.374 108.800 0.131 0.000 2.171 380 G HA2 -0.081 3.891 3.960 0.020 0.000 0.238 380 G HA3 -0.081 3.891 3.960 0.020 0.000 0.238 380 G C 0.223 175.180 174.900 0.096 0.000 1.039 380 G CA -0.401 44.750 45.100 0.085 0.000 0.759 380 G HN 0.483 nan 8.290 nan 0.000 0.501 381 A N -0.694 122.194 122.820 0.114 0.000 2.425 381 A HA 0.739 5.072 4.320 0.020 0.000 0.249 381 A C 1.236 178.852 177.584 0.053 0.000 1.084 381 A CA 0.847 52.946 52.037 0.103 0.000 0.781 381 A CB 0.403 19.491 19.000 0.146 0.000 1.019 381 A HN 0.498 nan 8.150 nan 0.000 0.490 382 R N 0.755 121.278 120.500 0.040 0.000 2.112 382 R HA 0.215 4.567 4.340 0.020 0.000 0.216 382 R C -0.305 175.995 176.300 0.001 0.000 1.080 382 R CA 0.883 56.992 56.100 0.015 0.000 0.996 382 R CB 0.251 30.560 30.300 0.014 0.000 0.902 382 R HN 0.562 nan 8.270 nan 0.000 0.449 383 V N -0.148 119.773 119.914 0.013 0.000 2.876 383 V HA 0.652 4.784 4.120 0.020 0.000 0.312 383 V C -1.111 174.988 176.094 0.008 0.000 1.085 383 V CA -1.128 61.169 62.300 -0.005 0.000 0.945 383 V CB 1.868 33.696 31.823 0.007 0.000 1.017 383 V HN 0.152 nan 8.190 nan 0.000 0.428 384 A N 3.041 125.841 122.820 -0.032 0.000 2.355 384 A HA 0.870 5.202 4.320 0.020 0.000 0.317 384 A C -0.966 176.594 177.584 -0.039 0.000 1.094 384 A CA -0.570 51.468 52.037 0.002 0.000 0.764 384 A CB 1.657 20.641 19.000 -0.027 0.000 1.230 384 A HN 0.693 nan 8.150 nan 0.000 0.448 385 V N 3.028 122.923 119.914 -0.031 0.000 2.394 385 V HA 0.416 4.548 4.120 0.020 0.000 0.282 385 V C -0.082 175.982 176.094 -0.049 0.000 1.031 385 V CA -0.425 61.840 62.300 -0.059 0.000 0.881 385 V CB 1.272 33.056 31.823 -0.065 0.000 0.982 385 V HN 0.640 nan 8.190 nan 0.000 0.451 386 V N 6.430 126.306 119.914 -0.064 0.000 2.547 386 V HA 0.573 4.706 4.120 0.020 0.000 0.299 386 V C -0.495 175.573 176.094 -0.045 0.000 1.040 386 V CA -0.595 61.656 62.300 -0.082 0.000 0.913 386 V CB 1.730 33.456 31.823 -0.162 0.000 0.992 386 V HN 0.636 nan 8.190 nan 0.000 0.449 387 L N 4.035 125.266 121.223 0.013 0.000 2.457 387 L HA 0.716 5.068 4.340 0.020 0.000 0.266 387 L C 0.500 177.462 176.870 0.153 0.000 0.979 387 L CA 0.349 55.224 54.840 0.058 0.000 0.857 387 L CB 1.595 43.673 42.059 0.032 0.000 1.213 387 L HN 0.783 nan 8.230 nan 0.000 0.418 388 G N 0.399 109.305 108.800 0.176 0.000 2.583 388 G HA2 0.237 4.209 3.960 0.020 0.000 0.280 388 G HA3 0.237 4.209 3.960 0.020 0.000 0.280 388 G C 0.467 175.420 174.900 0.087 0.000 1.376 388 G CA -0.171 45.040 45.100 0.184 0.000 1.043 388 G HN 0.507 nan 8.290 nan 0.000 0.538 389 E N -0.410 119.825 120.200 0.058 0.000 2.106 389 E HA -0.113 4.249 4.350 0.020 0.000 0.192 389 E C 2.563 179.182 176.600 0.032 0.000 0.984 389 E CA 1.307 57.727 56.400 0.033 0.000 0.806 389 E CB -0.277 29.433 29.700 0.018 0.000 0.750 389 E HN 0.349 nan 8.360 nan 0.000 0.458 390 S N 1.410 117.134 115.700 0.040 0.000 2.353 390 S HA -0.193 4.289 4.470 0.020 0.000 0.222 390 S C 1.820 176.438 174.600 0.029 0.000 1.035 390 S CA 1.570 59.790 58.200 0.034 0.000 1.025 390 S CB -0.393 62.832 63.200 0.042 0.000 0.902 390 S HN 0.236 nan 8.310 nan 0.000 0.440 391 E N 0.959 121.180 120.200 0.036 0.000 2.130 391 E HA -0.121 4.241 4.350 0.020 0.000 0.196 391 E C 2.288 178.897 176.600 0.015 0.000 0.998 391 E CA 1.218 57.632 56.400 0.022 0.000 0.806 391 E CB -0.731 28.983 29.700 0.024 0.000 0.738 391 E HN 0.613 nan 8.360 nan 0.000 0.459 392 V N -2.031 117.895 119.914 0.019 0.000 2.488 392 V HA 0.035 4.167 4.120 0.020 0.000 0.246 392 V C 2.116 178.216 176.094 0.010 0.000 1.046 392 V CA 1.407 63.715 62.300 0.012 0.000 1.053 392 V CB -0.721 31.110 31.823 0.014 0.000 0.679 392 V HN 0.193 nan 8.190 nan 0.000 0.458 393 A N 1.207 124.034 122.820 0.012 0.000 1.898 393 A HA -0.113 4.219 4.320 0.020 0.000 0.216 393 A C 1.919 179.508 177.584 0.007 0.000 1.181 393 A CA 1.883 53.925 52.037 0.009 0.000 0.620 393 A CB -0.854 18.152 19.000 0.010 0.000 0.819 393 A HN 0.596 nan 8.150 nan 0.000 0.442 394 N N -0.399 118.306 118.700 0.008 0.000 2.521 394 N HA 0.109 4.862 4.740 0.020 0.000 0.188 394 N C 1.134 176.646 175.510 0.003 0.000 1.146 394 N CA 0.991 54.045 53.050 0.006 0.000 0.893 394 N CB -0.008 38.484 38.487 0.008 0.000 0.975 394 N HN 0.647 nan 8.380 nan 0.000 0.451 395 G N 0.540 109.341 108.800 0.002 0.000 2.168 395 G HA2 -0.310 3.662 3.960 0.020 0.000 0.257 395 G HA3 -0.310 3.662 3.960 0.020 0.000 0.257 395 G C 0.371 175.267 174.900 -0.006 0.000 0.997 395 G CA 1.149 46.248 45.100 -0.002 0.000 0.708 395 G HN 0.475 nan 8.290 nan 0.000 0.520 396 T N -2.196 112.354 114.554 -0.006 0.000 2.910 396 T HA 0.912 5.274 4.350 0.020 0.000 0.279 396 T C 0.060 174.747 174.700 -0.022 0.000 0.989 396 T CA 0.059 62.150 62.100 -0.015 0.000 0.968 396 T CB 2.464 71.325 68.868 -0.013 0.000 1.135 396 T HN 1.777 nan 8.240 nan 0.000 0.562 397 A N 0.268 123.064 122.820 -0.040 0.000 2.547 397 A HA 0.655 4.987 4.320 0.020 0.000 0.297 397 A C -0.953 176.586 177.584 -0.076 0.000 1.056 397 A CA -0.784 51.222 52.037 -0.051 0.000 0.688 397 A CB 1.531 20.496 19.000 -0.059 0.000 1.282 397 A HN 0.740 nan 8.150 nan 0.000 0.400 398 V N 1.775 121.644 119.914 -0.075 0.000 2.481 398 V HA 0.426 4.558 4.120 0.020 0.000 0.286 398 V C -0.203 175.815 176.094 -0.128 0.000 1.042 398 V CA -0.361 61.882 62.300 -0.095 0.000 0.928 398 V CB 1.585 33.366 31.823 -0.071 0.000 0.986 398 V HN 0.643 nan 8.190 nan 0.000 0.462 399 V N 5.905 125.713 119.914 -0.176 0.000 2.293 399 V HA 0.365 4.497 4.120 0.020 0.000 0.275 399 V C 0.190 176.209 176.094 -0.125 0.000 1.021 399 V CA -0.864 61.325 62.300 -0.185 0.000 0.815 399 V CB 1.149 32.751 31.823 -0.369 0.000 1.025 399 V HN 0.689 nan 8.190 nan 0.000 0.448 400 K N 3.458 123.785 120.400 -0.122 0.000 2.262 400 K HA 0.224 4.556 4.320 0.020 0.000 0.282 400 K C -0.164 176.370 176.600 -0.109 0.000 1.066 400 K CA -0.279 55.923 56.287 -0.142 0.000 0.901 400 K CB 1.301 33.642 32.500 -0.264 0.000 1.089 400 K HN 0.676 nan 8.250 nan 0.000 0.476 401 D N 5.407 125.767 120.400 -0.066 0.000 2.359 401 D HA 0.021 4.673 4.640 0.020 0.000 0.250 401 D C 1.075 177.328 176.300 -0.077 0.000 1.264 401 D CA -0.105 53.868 54.000 -0.044 0.000 0.911 401 D CB 0.657 41.450 40.800 -0.013 0.000 1.056 401 D HN 0.424 nan 8.370 nan 0.000 0.499 402 L N 3.667 124.835 121.223 -0.091 0.000 2.191 402 L HA -0.176 4.176 4.340 0.020 0.000 0.212 402 L C 2.440 179.268 176.870 -0.071 0.000 1.103 402 L CA 0.892 55.664 54.840 -0.112 0.000 0.769 402 L CB -0.204 41.794 42.059 -0.101 0.000 0.908 402 L HN 0.312 nan 8.230 nan 0.000 0.438 403 R N -0.033 120.440 120.500 -0.045 0.000 2.115 403 R HA -0.082 4.270 4.340 0.020 0.000 0.230 403 R C 1.942 178.223 176.300 -0.032 0.000 1.111 403 R CA 1.570 57.651 56.100 -0.031 0.000 0.976 403 R CB -0.315 29.972 30.300 -0.021 0.000 0.870 403 R HN 0.423 nan 8.270 nan 0.000 0.445 404 S N -2.564 113.115 115.700 -0.036 0.000 2.687 404 S HA 0.364 4.847 4.470 0.020 0.000 0.247 404 S C 1.326 175.904 174.600 -0.036 0.000 1.050 404 S CA -0.068 58.115 58.200 -0.029 0.000 1.063 404 S CB 1.438 64.625 63.200 -0.021 0.000 1.039 404 S HN 0.470 nan 8.310 nan 0.000 0.580 405 G N 2.763 111.530 108.800 -0.056 0.000 2.299 405 G HA2 -0.324 3.648 3.960 0.020 0.000 0.237 405 G HA3 -0.324 3.648 3.960 0.020 0.000 0.237 405 G C -0.039 174.827 174.900 -0.057 0.000 1.027 405 G CA 0.034 45.094 45.100 -0.067 0.000 0.619 405 G HN 0.886 nan 8.290 nan 0.000 0.513 406 E N 1.743 121.923 120.200 -0.034 0.000 2.603 406 E HA 0.248 4.611 4.350 0.020 0.000 0.242 406 E C 0.277 176.865 176.600 -0.020 0.000 1.083 406 E CA 0.625 57.014 56.400 -0.017 0.000 0.950 406 E CB -0.261 29.438 29.700 -0.002 0.000 0.952 406 E HN 0.756 nan 8.360 nan 0.000 0.498 407 Q N 2.323 122.106 119.800 -0.027 0.000 2.337 407 Q HA 0.510 4.862 4.340 0.020 0.000 0.266 407 Q C -0.854 175.132 176.000 -0.023 0.000 1.023 407 Q CA -0.968 54.810 55.803 -0.040 0.000 0.829 407 Q CB 1.915 30.614 28.738 -0.065 0.000 1.306 407 Q HN 0.539 nan 8.270 nan 0.000 0.449 408 T N -1.211 113.319 114.554 -0.039 0.000 2.900 408 T HA 0.786 5.148 4.350 0.020 0.000 0.295 408 T C -0.463 174.189 174.700 -0.081 0.000 1.044 408 T CA -0.843 61.239 62.100 -0.028 0.000 0.995 408 T CB 1.688 70.581 68.868 0.042 0.000 1.072 408 T HN 0.770 nan 8.240 nan 0.000 0.473 409 A N 2.350 125.139 122.820 -0.050 0.000 2.362 409 A HA 0.668 5.000 4.320 0.020 0.000 0.276 409 A C -0.088 177.454 177.584 -0.069 0.000 1.153 409 A CA -0.559 51.441 52.037 -0.060 0.000 0.813 409 A CB 0.027 19.010 19.000 -0.027 0.000 1.081 409 A HN 0.874 nan 8.150 nan 0.000 0.507 410 V N 1.921 121.772 119.914 -0.104 0.000 2.769 410 V HA 0.647 4.780 4.120 0.020 0.000 0.312 410 V C 0.768 176.833 176.094 -0.049 0.000 1.061 410 V CA -0.526 61.725 62.300 -0.082 0.000 0.931 410 V CB 1.658 33.378 31.823 -0.173 0.000 1.010 410 V HN 1.199 nan 8.190 nan 0.000 0.433 411 A N 2.362 125.171 122.820 -0.020 0.000 2.462 411 A HA 0.219 4.551 4.320 0.020 0.000 0.243 411 A C 1.055 178.629 177.584 -0.017 0.000 1.076 411 A CA 0.060 52.089 52.037 -0.013 0.000 0.773 411 A CB 0.090 19.090 19.000 -0.002 0.000 1.010 411 A HN 0.969 nan 8.150 nan 0.000 0.493 412 Q N 0.741 120.531 119.800 -0.017 0.000 2.181 412 Q HA -0.218 4.134 4.340 0.020 0.000 0.205 412 Q C 0.705 176.699 176.000 -0.010 0.000 0.980 412 Q CA 2.179 57.971 55.803 -0.018 0.000 0.862 412 Q CB -0.139 28.590 28.738 -0.015 0.000 0.905 412 Q HN 0.905 nan 8.270 nan 0.000 0.429 413 D N -0.607 119.790 120.400 -0.004 0.000 2.264 413 D HA -0.068 4.584 4.640 0.020 0.000 0.208 413 D C 1.162 177.466 176.300 0.007 0.000 0.966 413 D CA 0.924 54.924 54.000 0.001 0.000 0.864 413 D CB 0.155 40.957 40.800 0.003 0.000 0.933 413 D HN 0.024 nan 8.370 nan 0.000 0.499 414 S N -0.487 115.219 115.700 0.010 0.000 2.540 414 S HA 0.025 4.507 4.470 0.020 0.000 0.218 414 S C 2.085 176.709 174.600 0.040 0.000 0.977 414 S CA -0.099 58.118 58.200 0.028 0.000 0.918 414 S CB 0.463 63.685 63.200 0.037 0.000 0.806 414 S HN 0.263 nan 8.310 nan 0.000 0.496 415 V N 0.643 120.563 119.914 0.011 0.000 2.358 415 V HA -0.057 4.076 4.120 0.020 0.000 0.246 415 V C 2.495 178.613 176.094 0.041 0.000 1.047 415 V CA 1.476 63.777 62.300 0.002 0.000 1.035 415 V CB -1.643 30.156 31.823 -0.041 0.000 0.658 415 V HN 0.401 nan 8.190 nan 0.000 0.452 416 A N 1.125 123.961 122.820 0.025 0.000 1.892 416 A HA -0.109 4.223 4.320 0.020 0.000 0.218 416 A C 2.520 180.129 177.584 0.042 0.000 1.188 416 A CA 3.014 55.066 52.037 0.026 0.000 0.631 416 A CB -1.240 17.767 19.000 0.013 0.000 0.822 416 A HN 0.956 nan 8.150 nan 0.000 0.447 417 A N -1.720 121.127 122.820 0.046 0.000 1.902 417 A HA -0.233 4.099 4.320 0.020 0.000 0.217 417 A C 2.142 179.759 177.584 0.055 0.000 1.181 417 A CA 1.802 53.861 52.037 0.038 0.000 0.623 417 A CB -0.934 18.084 19.000 0.029 0.000 0.818 417 A HN 0.720 nan 8.150 nan 0.000 0.443 418 H N -0.044 119.019 119.070 -0.012 0.000 2.421 418 H HA -0.024 4.544 4.556 0.020 0.000 0.298 418 H C 1.822 177.141 175.328 -0.015 0.000 1.087 418 H CA 1.842 57.882 56.048 -0.014 0.000 1.330 418 H CB -0.074 29.679 29.762 -0.015 0.000 1.388 418 H HN 0.447 nan 8.280 nan 0.000 0.526 419 L N -0.173 121.143 121.223 0.154 0.000 2.131 419 L HA -0.071 4.281 4.340 0.020 0.000 0.206 419 L C 2.957 179.851 176.870 0.040 0.000 1.087 419 L CA 0.573 55.468 54.840 0.091 0.000 0.767 419 L CB -0.225 41.865 42.059 0.052 0.000 0.917 419 L HN 0.103 nan 8.230 nan 0.000 0.441 420 R N -0.430 120.085 120.500 0.025 0.000 2.103 420 R HA -0.160 4.193 4.340 0.020 0.000 0.242 420 R C 2.237 178.531 176.300 -0.009 0.000 1.142 420 R CA 1.954 58.057 56.100 0.005 0.000 0.960 420 R CB -0.840 29.461 30.300 0.002 0.000 0.858 420 R HN 0.351 nan 8.270 nan 0.000 0.439 421 T N 1.654 116.192 114.554 -0.027 0.000 2.708 421 T HA -0.092 4.271 4.350 0.020 0.000 0.266 421 T C 1.923 176.598 174.700 -0.043 0.000 1.037 421 T CA 1.057 63.124 62.100 -0.054 0.000 1.146 421 T CB -0.158 68.640 68.868 -0.116 0.000 0.865 421 T HN 0.137 nan 8.240 nan 0.000 0.435 422 L N 0.121 121.327 121.223 -0.028 0.000 2.201 422 L HA -0.007 4.345 4.340 0.020 0.000 0.212 422 L C 2.200 179.069 176.870 -0.002 0.000 1.105 422 L CA 0.966 55.801 54.840 -0.008 0.000 0.775 422 L CB -0.377 41.702 42.059 0.033 0.000 0.913 422 L HN 0.272 nan 8.230 nan 0.000 0.440 423 L N -1.834 119.390 121.223 0.002 0.000 2.189 423 L HA 0.319 4.671 4.340 0.020 0.000 0.199 423 L C 1.035 177.902 176.870 -0.004 0.000 1.074 423 L CA 0.542 55.383 54.840 0.002 0.000 0.783 423 L CB -0.333 41.730 42.059 0.007 0.000 0.955 423 L HN 0.243 nan 8.230 nan 0.000 0.460 424 G N 0.000 108.796 108.800 -0.007 0.000 5.446 424 G HA2 0.000 3.972 3.960 0.020 0.000 0.244 424 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 424 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 424 G HN 0.000 nan 8.290 nan 0.000 0.925