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 2r3b_1_A DATA FIRST_RESID -6 DATA SEQUENCE ENLYFQGXRY LSKDILEEVI TQRPSDSYKS NFGRVVLIGG NRQYGGAIIX DATA SEQUENCE STEACINSGA GLTTVITDVK NHGPLHARCP EAXVVGFEET VLLTNVVEQA DATA SEQUENCE DVILIGPGLG LDATAQQILK XVLAQHQKQQ WLIIDGSAIT LFSQGNFSLT DATA SEQUENCE YPEKVVFTPH QXEWQRLSHL PIEQQTLANN QRQQAKLGST IVLKSHRTTI DATA SEQUENCE FHAGEPFQNT GGNPGXATGG TGDTLAGIIA GFLAQFKPTI ETIAGAVYLH DATA SEQUENCE SLIGDDLAKT DYVVLPTKIS QALPTYXKKY AQP 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 -6 E HA 0.000 nan 4.350 nan 0.000 0.291 -6 E C 0.000 176.508 176.600 -0.153 0.000 1.382 -6 E CA 0.000 56.352 56.400 -0.079 0.000 0.976 -6 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 -5 N N 0.382 118.939 118.700 -0.237 0.000 2.416 -5 N HA 0.207 4.947 4.740 -0.000 0.000 0.246 -5 N C -0.972 174.155 175.510 -0.638 0.000 1.260 -5 N CA 0.041 52.804 53.050 -0.479 0.000 0.897 -5 N CB 0.218 38.258 38.487 -0.744 0.000 1.110 -5 N HN 0.358 nan 8.380 nan 0.000 0.439 -4 L N 2.832 123.697 121.223 -0.595 0.000 2.305 -4 L HA 0.368 4.708 4.340 -0.000 0.000 0.284 -4 L C -0.885 175.641 176.870 -0.574 0.000 1.013 -4 L CA -0.465 54.070 54.840 -0.509 0.000 0.819 -4 L CB 0.438 42.307 42.059 -0.316 0.000 1.227 -4 L HN 0.378 nan 8.230 nan 0.000 0.417 -3 Y N 3.011 123.167 120.300 -0.240 0.000 2.446 -3 Y HA 0.614 5.163 4.550 -0.001 0.000 0.338 -3 Y C -0.430 175.313 175.900 -0.263 0.000 1.055 -3 Y CA -0.745 57.306 58.100 -0.083 0.000 1.101 -3 Y CB 1.383 39.831 38.460 -0.020 0.000 1.221 -3 Y HN 0.298 nan 8.280 nan 0.000 0.460 -2 F N 0.801 120.961 119.950 0.350 0.000 2.469 -2 F HA 0.294 4.821 4.527 -0.000 0.000 0.332 -2 F C 1.300 177.199 175.800 0.165 0.000 1.103 -2 F CA -0.721 57.394 58.000 0.192 0.000 0.979 -2 F CB 1.941 41.019 39.000 0.130 0.000 1.137 -2 F HN 0.553 nan 8.300 nan 0.000 0.463 -1 Q N 1.950 121.901 119.800 0.251 0.000 2.167 -1 Q HA 0.059 4.399 4.340 -0.000 0.000 0.202 -1 Q C 0.900 176.964 176.000 0.105 0.000 0.970 -1 Q CA 0.971 56.864 55.803 0.151 0.000 0.855 -1 Q CB 0.095 28.895 28.738 0.104 0.000 0.911 -1 Q HN 0.932 nan 8.270 nan 0.000 0.438 3 Y N 3.681 124.018 120.300 0.062 0.000 2.328 3 Y HA 0.410 4.960 4.550 0.000 0.000 0.337 3 Y C 0.208 176.128 175.900 0.033 0.000 0.966 3 Y CA -0.789 57.352 58.100 0.069 0.000 1.136 3 Y CB 1.526 40.021 38.460 0.058 0.000 1.170 3 Y HN 0.294 nan 8.280 nan 0.000 0.470 4 L N 3.726 125.031 121.223 0.136 0.000 2.439 4 L HA 0.442 4.782 4.340 -0.000 0.000 0.269 4 L C 0.527 177.257 176.870 -0.233 0.000 1.179 4 L CA 0.075 54.870 54.840 -0.076 0.000 0.828 4 L CB 0.737 42.745 42.059 -0.085 0.000 1.106 4 L HN 0.828 nan 8.230 nan 0.000 0.467 5 S N 0.625 115.988 115.700 -0.563 0.000 2.776 5 S HA 0.361 4.831 4.470 -0.000 0.000 0.292 5 S C 0.265 174.342 174.600 -0.870 0.000 1.187 5 S CA -0.993 56.865 58.200 -0.570 0.000 0.834 5 S CB 1.484 64.578 63.200 -0.176 0.000 1.199 5 S HN 0.543 nan 8.310 nan 0.000 0.514 6 K N 0.407 120.583 120.400 -0.373 0.000 2.281 6 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 6 K C 0.775 177.275 176.600 -0.167 0.000 1.046 6 K CA 1.562 57.732 56.287 -0.195 0.000 0.938 6 K CB -0.398 32.149 32.500 0.078 0.000 0.737 6 K HN 0.481 nan 8.250 nan 0.000 0.458 7 D N 1.069 121.374 120.400 -0.157 0.000 2.182 7 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 7 D C 1.721 177.943 176.300 -0.129 0.000 0.986 7 D CA 0.875 54.816 54.000 -0.098 0.000 0.847 7 D CB -0.130 40.623 40.800 -0.078 0.000 0.942 7 D HN 0.131 nan 8.370 nan 0.000 0.467 8 I N 0.568 121.002 120.570 -0.227 0.000 2.315 8 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 8 I C 2.087 178.109 176.117 -0.160 0.000 1.117 8 I CA 0.916 62.089 61.300 -0.213 0.000 1.404 8 I CB -0.034 37.782 38.000 -0.305 0.000 1.071 8 I HN -0.051 nan 8.210 nan 0.000 0.419 9 L N -0.337 120.796 121.223 -0.150 0.000 2.056 9 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 9 L C 2.337 179.177 176.870 -0.049 0.000 1.078 9 L CA 1.342 56.130 54.840 -0.087 0.000 0.749 9 L CB -0.810 41.145 42.059 -0.172 0.000 0.901 9 L HN 0.230 nan 8.230 nan 0.000 0.433 10 E N 0.029 120.227 120.200 -0.004 0.000 2.150 10 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 10 E C 2.036 178.606 176.600 -0.050 0.000 0.985 10 E CA 1.105 57.514 56.400 0.015 0.000 0.814 10 E CB 0.007 29.733 29.700 0.045 0.000 0.752 10 E HN 0.467 nan 8.360 nan 0.000 0.466 11 E N 0.569 120.724 120.200 -0.075 0.000 2.072 11 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 11 E C 1.957 178.472 176.600 -0.141 0.000 0.982 11 E CA 1.004 57.353 56.400 -0.085 0.000 0.803 11 E CB 0.285 29.941 29.700 -0.073 0.000 0.755 11 E HN 0.060 nan 8.360 nan 0.000 0.453 12 V N 1.200 120.986 119.914 -0.214 0.000 2.500 12 V HA -0.017 4.103 4.120 -0.000 0.000 0.243 12 V C 1.326 176.963 176.094 -0.761 0.000 1.039 12 V CA 0.745 62.818 62.300 -0.377 0.000 1.053 12 V CB -0.002 31.636 31.823 -0.309 0.000 0.695 12 V HN 0.211 nan 8.190 nan 0.000 0.463 13 I N 2.337 122.505 120.570 -0.669 0.000 2.294 13 I HA 0.145 4.314 4.170 -0.000 0.000 0.295 13 I C 0.653 176.574 176.117 -0.327 0.000 1.098 13 I CA 0.016 60.830 61.300 -0.810 0.000 1.277 13 I CB 0.478 38.234 38.000 -0.407 0.000 1.434 13 I HN 0.296 nan 8.210 nan 0.000 0.498 14 T N 2.357 116.793 114.554 -0.197 0.000 2.899 14 T HA 0.307 4.657 4.350 -0.000 0.000 0.284 14 T C -0.018 174.723 174.700 0.067 0.000 1.004 14 T CA -0.908 61.194 62.100 0.002 0.000 1.043 14 T CB 1.187 70.102 68.868 0.077 0.000 1.013 14 T HN 0.454 nan 8.240 nan 0.000 0.518 15 Q N 1.180 121.005 119.800 0.041 0.000 2.337 15 Q HA 0.174 4.513 4.340 -0.000 0.000 0.270 15 Q C 0.201 176.243 176.000 0.070 0.000 1.002 15 Q CA -0.101 55.725 55.803 0.038 0.000 0.888 15 Q CB 0.766 29.514 28.738 0.018 0.000 1.222 15 Q HN 0.478 nan 8.270 nan 0.000 0.400 16 R N 3.182 123.718 120.500 0.060 0.000 2.491 16 R HA 0.199 4.539 4.340 -0.000 0.000 0.283 16 R C -2.105 174.253 176.300 0.097 0.000 1.072 16 R CA -1.601 54.573 56.100 0.123 0.000 1.048 16 R CB -0.259 30.074 30.300 0.055 0.000 0.983 16 R HN 0.393 nan 8.270 nan 0.000 0.450 17 P HA 0.036 nan 4.420 nan 0.000 0.268 17 P C 0.230 177.538 177.300 0.013 0.000 1.205 17 P CA 0.043 63.168 63.100 0.042 0.000 0.771 17 P CB 0.846 32.557 31.700 0.018 0.000 0.858 18 S N 1.220 116.912 115.700 -0.014 0.000 2.374 18 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 18 S C 1.626 176.167 174.600 -0.099 0.000 1.037 18 S CA 2.046 60.221 58.200 -0.040 0.000 1.024 18 S CB -1.020 62.162 63.200 -0.029 0.000 0.861 18 S HN 0.791 nan 8.310 nan 0.000 0.456 19 D N 0.799 121.132 120.400 -0.112 0.000 2.319 19 D HA 0.423 5.062 4.640 -0.000 0.000 0.230 19 D C 0.492 176.555 176.300 -0.395 0.000 1.094 19 D CA 0.064 53.943 54.000 -0.201 0.000 0.856 19 D CB -0.159 40.595 40.800 -0.077 0.000 0.915 19 D HN 0.359 nan 8.370 nan 0.000 0.517 20 S N -0.257 115.253 115.700 -0.316 0.000 2.572 20 S HA 0.518 4.988 4.470 -0.000 0.000 0.279 20 S C -0.639 173.611 174.600 -0.583 0.000 1.341 20 S CA -0.133 57.874 58.200 -0.322 0.000 1.043 20 S CB 0.403 63.611 63.200 0.013 0.000 0.887 20 S HN 0.496 nan 8.310 nan 0.000 0.516 21 Y N 0.451 120.713 120.300 -0.064 0.000 2.633 21 Y HA 0.341 4.891 4.550 -0.000 0.000 0.339 21 Y C 1.464 177.362 175.900 -0.002 0.000 1.045 21 Y CA -1.398 56.706 58.100 0.006 0.000 1.098 21 Y CB 1.001 39.448 38.460 -0.021 0.000 1.296 21 Y HN 0.597 nan 8.280 nan 0.000 0.494 22 K N -1.066 119.491 120.400 0.262 0.000 2.103 22 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 22 K C 1.675 178.339 176.600 0.107 0.000 1.048 22 K CA 2.061 58.488 56.287 0.233 0.000 0.930 22 K CB -0.397 32.204 32.500 0.167 0.000 0.716 22 K HN 0.578 nan 8.250 nan 0.000 0.444 23 S N 1.322 117.046 115.700 0.040 0.000 2.419 23 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 23 S C 1.520 176.046 174.600 -0.123 0.000 1.016 23 S CA 1.386 59.574 58.200 -0.020 0.000 0.974 23 S CB -0.739 62.452 63.200 -0.014 0.000 0.786 23 S HN 0.488 nan 8.310 nan 0.000 0.492 24 N N 0.609 119.139 118.700 -0.283 0.000 2.364 24 N HA 0.027 4.767 4.740 -0.000 0.000 0.183 24 N C 0.232 175.327 175.510 -0.691 0.000 1.022 24 N CA 1.223 53.943 53.050 -0.551 0.000 0.883 24 N CB -0.260 37.736 38.487 -0.819 0.000 0.965 24 N HN 0.463 nan 8.380 nan 0.000 0.438 25 F N 0.193 120.110 119.950 -0.055 0.000 2.641 25 F HA 0.380 4.907 4.527 -0.000 0.000 0.302 25 F C 1.253 176.995 175.800 -0.097 0.000 1.098 25 F CA -0.305 57.628 58.000 -0.111 0.000 1.318 25 F CB 0.095 39.023 39.000 -0.122 0.000 1.035 25 F HN -0.112 nan 8.300 nan 0.000 0.551 26 G N 1.203 110.013 108.800 0.017 0.000 2.692 26 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.686 26 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.686 26 G C -0.702 174.215 174.900 0.028 0.000 1.243 26 G CA -1.249 43.858 45.100 0.013 0.000 0.782 26 G HN 0.218 nan 8.290 nan 0.000 0.625 27 R N 0.080 120.594 120.500 0.024 0.000 2.255 27 R HA 0.561 4.901 4.340 -0.000 0.000 0.326 27 R C -0.041 176.277 176.300 0.029 0.000 0.986 27 R CA -0.716 55.399 56.100 0.025 0.000 0.847 27 R CB 1.813 32.126 30.300 0.020 0.000 1.111 27 R HN 0.410 nan 8.270 nan 0.000 0.452 28 V N 3.981 123.909 119.914 0.024 0.000 2.513 28 V HA 0.378 4.497 4.120 -0.000 0.000 0.299 28 V C -0.127 175.976 176.094 0.016 0.000 1.035 28 V CA -0.828 61.486 62.300 0.022 0.000 0.889 28 V CB 2.107 33.938 31.823 0.015 0.000 0.988 28 V HN 0.419 nan 8.190 nan 0.000 0.440 29 V N 5.958 125.882 119.914 0.017 0.000 2.409 29 V HA 0.495 4.614 4.120 -0.000 0.000 0.291 29 V C -0.554 175.544 176.094 0.007 0.000 1.020 29 V CA -0.486 61.820 62.300 0.011 0.000 0.848 29 V CB 1.551 33.385 31.823 0.018 0.000 0.990 29 V HN 0.625 nan 8.190 nan 0.000 0.430 30 L N 6.543 127.766 121.223 0.000 0.000 2.296 30 L HA 0.619 4.959 4.340 -0.000 0.000 0.286 30 L C -0.401 176.479 176.870 0.017 0.000 1.023 30 L CA 0.071 54.911 54.840 0.001 0.000 0.812 30 L CB 1.480 43.534 42.059 -0.008 0.000 1.223 30 L HN 0.455 nan 8.230 nan 0.000 0.421 31 I N 2.755 123.348 120.570 0.038 0.000 2.439 31 I HA 0.848 5.017 4.170 -0.000 0.000 0.285 31 I C 0.405 176.600 176.117 0.130 0.000 1.021 31 I CA -0.247 61.111 61.300 0.097 0.000 1.091 31 I CB 1.634 39.693 38.000 0.099 0.000 1.242 31 I HN 0.731 nan 8.210 nan 0.000 0.439 32 G N 3.042 111.966 108.800 0.208 0.000 2.323 32 G HA2 0.485 4.445 3.960 -0.000 0.000 0.291 32 G HA3 0.485 4.445 3.960 -0.000 0.000 0.291 32 G C -0.384 174.682 174.900 0.277 0.000 1.278 32 G CA -0.023 45.214 45.100 0.228 0.000 0.860 32 G HN 1.045 nan 8.290 nan 0.000 0.504 33 G N 0.045 108.992 108.800 0.246 0.000 2.738 33 G HA2 0.193 4.153 3.960 -0.000 0.000 0.262 33 G HA3 0.193 4.153 3.960 -0.000 0.000 0.262 33 G C 0.201 175.284 174.900 0.304 0.000 1.032 33 G CA 0.767 46.000 45.100 0.221 0.000 1.278 33 G HN 2.014 nan 8.290 nan 0.000 0.537 34 N N 0.493 119.384 118.700 0.318 0.000 2.332 34 N HA 0.277 5.017 4.740 -0.000 0.000 0.285 34 N C 1.542 177.132 175.510 0.132 0.000 1.292 34 N CA -0.065 53.152 53.050 0.278 0.000 0.947 34 N CB 0.253 38.848 38.487 0.180 0.000 1.084 34 N HN 0.436 nan 8.380 nan 0.000 0.529 35 R N -1.518 119.013 120.500 0.051 0.000 2.236 35 R HA -0.009 4.331 4.340 -0.000 0.000 0.208 35 R C 1.872 178.128 176.300 -0.074 0.000 1.036 35 R CA 0.651 56.748 56.100 -0.006 0.000 1.001 35 R CB -0.096 30.199 30.300 -0.009 0.000 0.896 35 R HN 0.707 nan 8.270 nan 0.000 0.464 36 Q N -0.318 119.366 119.800 -0.195 0.000 2.259 36 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 36 Q C 0.205 176.059 176.000 -0.243 0.000 0.938 36 Q CA 0.905 56.502 55.803 -0.343 0.000 0.872 36 Q CB 0.465 28.781 28.738 -0.703 0.000 0.971 36 Q HN 0.303 nan 8.270 nan 0.000 0.494 37 Y N -0.761 119.566 120.300 0.046 0.000 2.720 37 Y HA 0.382 4.932 4.550 -0.000 0.000 0.277 37 Y C 1.482 177.410 175.900 0.046 0.000 1.144 37 Y CA -0.146 57.980 58.100 0.044 0.000 1.221 37 Y CB 0.181 38.670 38.460 0.048 0.000 1.163 37 Y HN 0.160 nan 8.280 nan 0.000 0.537 38 G N 0.291 109.177 108.800 0.144 0.000 2.448 38 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 38 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 38 G C 1.928 176.878 174.900 0.083 0.000 1.127 38 G CA 0.947 46.107 45.100 0.101 0.000 0.766 38 G HN 0.570 nan 8.290 nan 0.000 0.552 39 G N 1.042 109.894 108.800 0.085 0.000 2.450 39 G HA2 0.027 3.986 3.960 -0.000 0.000 0.220 39 G HA3 0.027 3.986 3.960 -0.000 0.000 0.220 39 G C 1.975 176.912 174.900 0.060 0.000 1.130 39 G CA 1.422 46.561 45.100 0.065 0.000 0.760 39 G HN 0.611 nan 8.290 nan 0.000 0.557 40 A N 0.624 123.491 122.820 0.079 0.000 1.877 40 A HA -0.000 4.319 4.320 -0.000 0.000 0.216 40 A C 2.326 179.932 177.584 0.038 0.000 1.186 40 A CA 1.563 53.632 52.037 0.053 0.000 0.620 40 A CB -0.356 18.674 19.000 0.051 0.000 0.822 40 A HN 0.366 nan 8.150 nan 0.000 0.443 41 I N -0.289 120.311 120.570 0.049 0.000 2.439 41 I HA 0.014 4.184 4.170 -0.000 0.000 0.251 41 I C 1.082 177.207 176.117 0.013 0.000 1.139 41 I CA 0.221 61.540 61.300 0.030 0.000 1.438 41 I CB -0.203 37.821 38.000 0.039 0.000 1.085 41 I HN 0.304 nan 8.210 nan 0.000 0.427 45 T N 2.492 117.043 114.554 -0.005 0.000 2.708 45 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 45 T C 1.668 176.371 174.700 0.005 0.000 1.037 45 T CA 1.883 63.981 62.100 -0.004 0.000 1.146 45 T CB -0.233 68.630 68.868 -0.009 0.000 0.865 45 T HN 0.498 nan 8.240 nan 0.000 0.435 46 E N 0.853 121.058 120.200 0.009 0.000 2.077 46 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 46 E C 2.365 178.974 176.600 0.015 0.000 0.989 46 E CA 0.996 57.405 56.400 0.014 0.000 0.800 46 E CB -0.216 29.494 29.700 0.016 0.000 0.746 46 E HN 0.470 nan 8.360 nan 0.000 0.452 47 A N 0.602 123.428 122.820 0.009 0.000 1.877 47 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 47 A C 2.528 180.123 177.584 0.018 0.000 1.186 47 A CA 1.479 53.522 52.037 0.009 0.000 0.620 47 A CB -1.290 17.704 19.000 -0.011 0.000 0.822 47 A HN 0.586 nan 8.150 nan 0.000 0.443 48 C N -0.487 118.819 119.300 0.010 0.000 2.432 48 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 48 C C 2.600 177.603 174.990 0.022 0.000 1.249 48 C CA 1.152 60.180 59.018 0.016 0.000 1.725 48 C CB -1.439 26.303 27.740 0.004 0.000 2.028 48 C HN 0.594 nan 8.230 nan 0.000 0.477 49 I N 1.178 121.758 120.570 0.017 0.000 2.179 49 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 49 I C 2.309 178.436 176.117 0.017 0.000 1.088 49 I CA 1.723 63.032 61.300 0.015 0.000 1.357 49 I CB -0.671 37.338 38.000 0.016 0.000 1.051 49 I HN 0.458 nan 8.210 nan 0.000 0.409 50 N N 0.440 119.156 118.700 0.027 0.000 2.381 50 N HA -0.125 4.615 4.740 -0.000 0.000 0.182 50 N C 1.976 177.520 175.510 0.058 0.000 1.025 50 N CA 1.585 54.656 53.050 0.036 0.000 0.888 50 N CB -0.066 38.445 38.487 0.040 0.000 0.965 50 N HN 0.400 nan 8.380 nan 0.000 0.438 51 S N -0.510 115.237 115.700 0.078 0.000 2.481 51 S HA 0.070 4.540 4.470 -0.000 0.000 0.231 51 S C 1.425 176.062 174.600 0.060 0.000 0.996 51 S CA 1.105 59.394 58.200 0.149 0.000 0.942 51 S CB 0.154 63.486 63.200 0.220 0.000 0.768 51 S HN 0.394 nan 8.310 nan 0.000 0.520 52 G N 0.348 109.141 108.800 -0.013 0.000 2.154 52 G HA2 0.051 4.010 3.960 -0.000 0.000 0.186 52 G HA3 0.051 4.010 3.960 -0.000 0.000 0.186 52 G C 0.195 175.026 174.900 -0.115 0.000 1.000 52 G CA -0.155 44.880 45.100 -0.107 0.000 0.664 52 G HN 1.231 nan 8.290 nan 0.000 0.513 53 A N 0.331 123.123 122.820 -0.047 0.000 2.540 53 A HA 0.575 4.895 4.320 -0.000 0.000 0.239 53 A C 1.790 179.389 177.584 0.025 0.000 1.061 53 A CA 1.454 53.484 52.037 -0.012 0.000 0.758 53 A CB 0.324 19.326 19.000 0.003 0.000 0.991 53 A HN 1.542 nan 8.150 nan 0.000 0.502 54 G N 1.309 110.160 108.800 0.086 0.000 2.404 54 G HA2 0.217 4.177 3.960 -0.000 0.000 0.215 54 G HA3 0.217 4.177 3.960 -0.000 0.000 0.215 54 G C 0.395 175.339 174.900 0.073 0.000 1.174 54 G CA 0.612 45.788 45.100 0.126 0.000 0.780 54 G HN 0.598 nan 8.290 nan 0.000 0.537 55 L N 0.025 121.278 121.223 0.050 0.000 2.431 55 L HA 0.483 4.823 4.340 -0.000 0.000 0.266 55 L C -1.183 175.702 176.870 0.023 0.000 0.978 55 L CA -0.574 54.286 54.840 0.034 0.000 0.822 55 L CB 2.910 44.987 42.059 0.030 0.000 1.310 55 L HN -0.168 nan 8.230 nan 0.000 0.409 56 T N 0.645 115.210 114.554 0.018 0.000 2.841 56 T HA 0.520 4.870 4.350 -0.000 0.000 0.285 56 T C -0.535 174.167 174.700 0.002 0.000 0.991 56 T CA -0.451 61.655 62.100 0.010 0.000 0.966 56 T CB 1.795 70.668 68.868 0.009 0.000 0.962 56 T HN 0.445 nan 8.240 nan 0.000 0.438 57 T N 2.521 117.071 114.554 -0.006 0.000 2.829 57 T HA 0.610 4.959 4.350 -0.000 0.000 0.280 57 T C -0.425 174.252 174.700 -0.040 0.000 0.999 57 T CA -0.597 61.488 62.100 -0.024 0.000 0.983 57 T CB 1.437 70.295 68.868 -0.015 0.000 0.968 57 T HN 0.340 nan 8.240 nan 0.000 0.446 58 V N 4.111 123.975 119.914 -0.083 0.000 2.409 58 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 58 V C -0.256 175.761 176.094 -0.127 0.000 1.020 58 V CA -0.815 61.427 62.300 -0.097 0.000 0.848 58 V CB 1.377 33.124 31.823 -0.127 0.000 0.990 58 V HN 0.808 nan 8.190 nan 0.000 0.430 59 I N 4.540 125.068 120.570 -0.070 0.000 2.297 59 I HA 0.556 4.726 4.170 -0.000 0.000 0.291 59 I C 0.237 176.239 176.117 -0.191 0.000 1.033 59 I CA 0.433 61.686 61.300 -0.078 0.000 1.253 59 I CB 1.381 39.411 38.000 0.049 0.000 1.396 59 I HN 0.713 nan 8.210 nan 0.000 0.476 60 T N 3.959 118.239 114.554 -0.456 0.000 2.802 60 T HA 0.114 4.464 4.350 -0.000 0.000 0.311 60 T C -1.188 172.960 174.700 -0.919 0.000 1.405 60 T CA -0.682 60.999 62.100 -0.698 0.000 1.016 60 T CB 1.753 70.510 68.868 -0.185 0.000 1.352 60 T HN 0.561 nan 8.240 nan 0.000 0.498 61 D N 1.691 121.585 120.400 -0.843 0.000 2.488 61 D HA -0.027 4.612 4.640 -0.000 0.000 0.238 61 D C 1.486 177.522 176.300 -0.439 0.000 1.138 61 D CA 0.240 53.987 54.000 -0.420 0.000 0.873 61 D CB 1.515 42.305 40.800 -0.017 0.000 1.183 61 D HN 0.342 nan 8.370 nan 0.000 0.458 62 V N 5.057 124.633 119.914 -0.562 0.000 2.568 62 V HA -0.233 3.887 4.120 -0.000 0.000 0.253 62 V C 2.408 178.172 176.094 -0.550 0.000 1.072 62 V CA 2.261 63.981 62.300 -0.967 0.000 1.084 62 V CB -0.420 31.093 31.823 -0.517 0.000 0.676 62 V HN 0.643 nan 8.190 nan 0.000 0.469 63 K N 0.250 120.485 120.400 -0.275 0.000 2.113 63 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 63 K C 1.558 178.096 176.600 -0.103 0.000 1.047 63 K CA 2.126 58.328 56.287 -0.141 0.000 0.928 63 K CB -0.217 32.238 32.500 -0.075 0.000 0.716 63 K HN 0.559 nan 8.250 nan 0.000 0.446 64 N N -0.010 118.634 118.700 -0.093 0.000 2.398 64 N HA -0.045 4.695 4.740 -0.000 0.000 0.188 64 N C 0.952 176.497 175.510 0.058 0.000 1.122 64 N CA 0.523 53.571 53.050 -0.003 0.000 0.866 64 N CB -0.067 38.429 38.487 0.015 0.000 0.970 64 N HN 0.476 nan 8.380 nan 0.000 0.462 65 H N -0.248 118.742 119.070 -0.134 0.000 2.428 65 H HA 0.007 4.563 4.556 -0.000 0.000 0.296 65 H C 2.057 177.278 175.328 -0.178 0.000 1.062 65 H CA 0.759 56.680 56.048 -0.211 0.000 1.350 65 H CB 0.281 29.926 29.762 -0.195 0.000 1.403 65 H HN 0.231 nan 8.280 nan 0.000 0.533 66 G N 1.994 110.828 108.800 0.056 0.000 2.453 66 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 66 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 66 G C -0.553 174.379 174.900 0.054 0.000 1.201 66 G CA 0.465 45.602 45.100 0.061 0.000 0.784 66 G HN 0.343 nan 8.290 nan 0.000 0.545 67 P HA -0.059 nan 4.420 nan 0.000 0.218 67 P C 2.149 179.467 177.300 0.030 0.000 1.149 67 P CA 0.603 63.722 63.100 0.031 0.000 0.817 67 P CB -0.070 31.643 31.700 0.022 0.000 0.785 68 L N -0.606 120.617 121.223 0.000 0.000 1.989 68 L HA -0.199 4.140 4.340 -0.000 0.000 0.211 68 L C 2.663 179.557 176.870 0.040 0.000 1.071 68 L CA 1.880 56.705 54.840 -0.025 0.000 0.749 68 L CB -0.825 41.165 42.059 -0.116 0.000 0.890 68 L HN 0.016 nan 8.230 nan 0.000 0.431 69 H N -1.286 117.786 119.070 0.003 0.000 2.456 69 H HA -0.106 4.450 4.556 -0.001 0.000 0.296 69 H C 2.208 177.538 175.328 0.003 0.000 1.079 69 H CA 0.558 56.605 56.048 -0.003 0.000 1.322 69 H CB 0.074 29.836 29.762 -0.001 0.000 1.388 69 H HN 0.561 nan 8.280 nan 0.000 0.538 70 A N 1.068 123.968 122.820 0.133 0.000 1.933 70 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 70 A C 2.230 179.848 177.584 0.057 0.000 1.175 70 A CA 1.259 53.340 52.037 0.075 0.000 0.628 70 A CB -0.134 18.899 19.000 0.055 0.000 0.814 70 A HN 0.343 nan 8.150 nan 0.000 0.444 71 R N -2.115 118.420 120.500 0.058 0.000 2.128 71 R HA 0.105 4.444 4.340 -0.000 0.000 0.211 71 R C -0.188 176.140 176.300 0.046 0.000 1.067 71 R CA 0.914 57.039 56.100 0.043 0.000 1.010 71 R CB 0.057 30.378 30.300 0.035 0.000 0.922 71 R HN 0.428 nan 8.270 nan 0.000 0.457 72 C N 1.694 121.036 119.300 0.069 0.000 3.445 72 C HA 0.269 4.729 4.460 -0.000 0.000 0.213 72 C C -1.708 173.352 174.990 0.117 0.000 1.319 72 C CA -1.181 57.880 59.018 0.070 0.000 1.402 72 C CB 1.267 29.041 27.740 0.056 0.000 1.819 72 C HN 0.261 nan 8.230 nan 0.000 0.491 73 P HA -0.086 nan 4.420 nan 0.000 0.228 73 P C 0.854 178.140 177.300 -0.024 0.000 1.151 73 P CA 1.429 64.519 63.100 -0.017 0.000 0.770 73 P CB 0.487 32.148 31.700 -0.064 0.000 0.786 74 E N 0.267 120.478 120.200 0.019 0.000 2.268 74 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 74 E C 1.374 177.997 176.600 0.038 0.000 0.995 74 E CA 0.517 56.926 56.400 0.015 0.000 0.836 74 E CB -0.649 29.061 29.700 0.017 0.000 0.763 74 E HN 0.298 nan 8.360 nan 0.000 0.491 78 V N 2.923 122.686 119.914 -0.251 0.000 2.638 78 V HA 0.902 5.022 4.120 -0.000 0.000 0.306 78 V C 0.985 177.102 176.094 0.039 0.000 1.052 78 V CA 0.258 62.531 62.300 -0.046 0.000 0.885 78 V CB 1.849 33.658 31.823 -0.022 0.000 0.999 78 V HN 1.442 nan 8.190 nan 0.000 0.424 79 G N 1.490 110.373 108.800 0.139 0.000 2.537 79 G HA2 0.431 4.391 3.960 -0.000 0.000 0.273 79 G HA3 0.431 4.391 3.960 -0.000 0.000 0.273 79 G C 0.273 175.178 174.900 0.008 0.000 1.189 79 G CA -0.207 44.900 45.100 0.012 0.000 0.881 79 G HN 0.508 nan 8.290 nan 0.000 0.535 80 F N -0.335 119.648 119.950 0.055 0.000 2.269 80 F HA 0.001 4.528 4.527 -0.001 0.000 0.301 80 F C 2.483 178.300 175.800 0.029 0.000 1.082 80 F CA 0.934 58.957 58.000 0.037 0.000 1.360 80 F CB 0.074 39.090 39.000 0.027 0.000 1.041 80 F HN 0.317 nan 8.300 nan 0.000 0.512 81 E N 0.141 120.455 120.200 0.190 0.000 2.479 81 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 81 E C 0.136 176.788 176.600 0.085 0.000 1.049 81 E CA 0.171 56.641 56.400 0.117 0.000 0.870 81 E CB -0.357 29.393 29.700 0.084 0.000 0.944 81 E HN 0.500 nan 8.360 nan 0.000 0.492 82 E N 1.254 121.506 120.200 0.086 0.000 1.979 82 E HA 0.081 4.431 4.350 -0.000 0.000 0.285 82 E C 0.418 177.058 176.600 0.066 0.000 1.188 82 E CA -0.111 56.328 56.400 0.066 0.000 1.214 82 E CB 0.256 29.992 29.700 0.060 0.000 1.210 82 E HN -0.016 nan 8.360 nan 0.000 0.477 83 T N 0.008 114.600 114.554 0.063 0.000 2.746 83 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 83 T C 1.979 176.709 174.700 0.051 0.000 1.039 83 T CA 0.825 62.962 62.100 0.061 0.000 1.142 83 T CB 0.108 69.008 68.868 0.053 0.000 0.866 83 T HN 0.175 nan 8.240 nan 0.000 0.444 84 V N 1.422 121.362 119.914 0.042 0.000 2.307 84 V HA -0.083 4.037 4.120 -0.000 0.000 0.245 84 V C 2.387 178.503 176.094 0.036 0.000 1.045 84 V CA 1.205 63.527 62.300 0.036 0.000 1.024 84 V CB -0.657 31.184 31.823 0.030 0.000 0.651 84 V HN 0.302 nan 8.190 nan 0.000 0.449 85 L N 0.868 122.113 121.223 0.037 0.000 2.056 85 L HA -0.112 4.227 4.340 -0.000 0.000 0.207 85 L C 2.256 179.148 176.870 0.036 0.000 1.078 85 L CA 2.243 57.102 54.840 0.033 0.000 0.749 85 L CB -0.817 41.261 42.059 0.032 0.000 0.901 85 L HN 0.456 nan 8.230 nan 0.000 0.433 86 L N -1.756 119.495 121.223 0.048 0.000 2.131 86 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 86 L C 2.355 179.256 176.870 0.051 0.000 1.092 86 L CA 2.242 57.114 54.840 0.055 0.000 0.759 86 L CB -2.457 39.651 42.059 0.082 0.000 0.903 86 L HN 0.401 nan 8.230 nan 0.000 0.435 87 T N -2.580 112.004 114.554 0.049 0.000 2.857 87 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 87 T C 1.815 176.538 174.700 0.038 0.000 1.048 87 T CA 1.308 63.435 62.100 0.046 0.000 1.139 87 T CB -0.875 68.021 68.868 0.045 0.000 0.874 87 T HN 0.481 nan 8.240 nan 0.000 0.455 88 N N 1.797 120.517 118.700 0.033 0.000 2.069 88 N HA -0.141 4.599 4.740 -0.000 0.000 0.191 88 N C 2.059 177.584 175.510 0.025 0.000 1.031 88 N CA 2.284 55.350 53.050 0.027 0.000 0.852 88 N CB -0.568 37.932 38.487 0.023 0.000 1.018 88 N HN 0.477 nan 8.380 nan 0.000 0.423 89 V N -1.783 118.146 119.914 0.026 0.000 2.427 89 V HA -0.080 4.040 4.120 -0.000 0.000 0.248 89 V C 2.116 178.226 176.094 0.028 0.000 1.051 89 V CA 1.657 63.971 62.300 0.022 0.000 1.048 89 V CB -0.908 30.925 31.823 0.016 0.000 0.666 89 V HN 0.147 nan 8.190 nan 0.000 0.456 90 V N 0.543 120.477 119.914 0.035 0.000 2.343 90 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 90 V C 2.928 179.047 176.094 0.043 0.000 1.051 90 V CA 2.439 64.763 62.300 0.040 0.000 1.036 90 V CB -0.808 31.043 31.823 0.046 0.000 0.654 90 V HN 0.675 nan 8.190 nan 0.000 0.451 91 E N 0.204 120.427 120.200 0.039 0.000 2.118 91 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 91 E C 2.145 178.761 176.600 0.026 0.000 0.992 91 E CA 1.578 57.999 56.400 0.035 0.000 0.804 91 E CB -0.052 29.666 29.700 0.030 0.000 0.741 91 E HN 0.706 nan 8.360 nan 0.000 0.458 92 Q N -0.298 119.515 119.800 0.023 0.000 2.432 92 Q HA 0.177 4.517 4.340 -0.000 0.000 0.205 92 Q C 0.458 176.470 176.000 0.020 0.000 0.945 92 Q CA 0.183 55.996 55.803 0.016 0.000 0.924 92 Q CB 0.453 29.199 28.738 0.013 0.000 1.016 92 Q HN 0.122 nan 8.270 nan 0.000 0.503 93 A N 0.943 123.781 122.820 0.029 0.000 2.407 93 A HA 0.012 4.332 4.320 -0.000 0.000 0.248 93 A C 0.248 177.858 177.584 0.044 0.000 1.082 93 A CA -0.255 51.803 52.037 0.036 0.000 0.785 93 A CB 0.380 19.406 19.000 0.042 0.000 1.020 93 A HN 0.114 nan 8.150 nan 0.000 0.489 94 D N 0.101 120.533 120.400 0.052 0.000 2.216 94 D HA 0.094 4.733 4.640 -0.000 0.000 0.208 94 D C -0.009 176.373 176.300 0.136 0.000 0.960 94 D CA 1.339 55.385 54.000 0.077 0.000 0.861 94 D CB 0.287 41.129 40.800 0.070 0.000 0.985 94 D HN 0.230 nan 8.370 nan 0.000 0.493 95 V N 1.519 121.504 119.914 0.118 0.000 2.686 95 V HA 0.383 4.503 4.120 -0.000 0.000 0.306 95 V C -0.423 175.715 176.094 0.074 0.000 1.065 95 V CA -0.709 61.675 62.300 0.140 0.000 0.894 95 V CB 2.748 34.634 31.823 0.106 0.000 1.004 95 V HN -0.106 nan 8.190 nan 0.000 0.424 96 I N 5.231 125.837 120.570 0.059 0.000 2.436 96 I HA 0.490 4.660 4.170 -0.000 0.000 0.289 96 I C -1.058 175.048 176.117 -0.019 0.000 1.010 96 I CA -0.727 60.580 61.300 0.013 0.000 1.098 96 I CB 1.924 39.922 38.000 -0.003 0.000 1.266 96 I HN 0.406 nan 8.210 nan 0.000 0.434 97 L N 8.389 129.598 121.223 -0.024 0.000 2.305 97 L HA 0.652 4.992 4.340 -0.000 0.000 0.284 97 L C -1.123 175.726 176.870 -0.035 0.000 1.013 97 L CA -0.225 54.588 54.840 -0.045 0.000 0.819 97 L CB 1.384 43.417 42.059 -0.042 0.000 1.227 97 L HN 0.570 nan 8.230 nan 0.000 0.417 98 I N 5.085 125.623 120.570 -0.055 0.000 2.465 98 I HA 0.740 4.910 4.170 -0.000 0.000 0.291 98 I C 0.527 176.626 176.117 -0.029 0.000 1.014 98 I CA 0.495 61.777 61.300 -0.030 0.000 1.093 98 I CB 1.671 39.645 38.000 -0.043 0.000 1.267 98 I HN 0.792 nan 8.210 nan 0.000 0.431 99 G N 6.495 115.296 108.800 0.002 0.000 3.288 99 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.195 99 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.195 99 G C -2.662 172.245 174.900 0.011 0.000 1.093 99 G CA -0.542 44.561 45.100 0.005 0.000 0.852 99 G HN 0.455 nan 8.290 nan 0.000 0.453 100 P HA 0.355 nan 4.420 nan 0.000 0.262 100 P C 1.047 178.371 177.300 0.040 0.000 1.199 100 P CA 1.966 65.070 63.100 0.006 0.000 0.763 100 P CB 0.391 32.092 31.700 0.003 0.000 0.790 101 G N 2.939 111.742 108.800 0.005 0.000 2.187 101 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.261 101 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.261 101 G C 0.685 175.704 174.900 0.198 0.000 1.000 101 G CA 0.339 45.487 45.100 0.079 0.000 0.718 101 G HN 0.555 nan 8.290 nan 0.000 0.519 102 L N 0.232 121.526 121.223 0.119 0.000 2.156 102 L HA 0.471 4.811 4.340 -0.000 0.000 0.208 102 L C 1.896 178.848 176.870 0.137 0.000 1.095 102 L CA 2.679 57.597 54.840 0.130 0.000 0.770 102 L CB -0.534 41.563 42.059 0.064 0.000 0.914 102 L HN 1.861 nan 8.230 nan 0.000 0.439 103 G N -0.981 107.912 108.800 0.156 0.000 2.693 103 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.226 103 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.226 103 G C 0.020 174.971 174.900 0.085 0.000 1.354 103 G CA -0.067 45.146 45.100 0.188 0.000 0.873 103 G HN 0.279 nan 8.290 nan 0.000 0.562 104 L N 0.883 122.151 121.223 0.074 0.000 3.333 104 L HA 0.294 4.634 4.340 -0.000 0.000 0.299 104 L C 0.656 177.544 176.870 0.030 0.000 1.256 104 L CA 0.123 54.993 54.840 0.051 0.000 1.037 104 L CB 0.213 42.310 42.059 0.063 0.000 1.423 104 L HN 0.788 nan 8.230 nan 0.000 0.605 105 D N 0.156 120.559 120.400 0.006 0.000 2.451 105 D HA 0.234 4.873 4.640 -0.000 0.000 0.259 105 D C 1.332 177.618 176.300 -0.023 0.000 1.201 105 D CA 0.059 54.053 54.000 -0.009 0.000 1.028 105 D CB 1.129 41.916 40.800 -0.021 0.000 1.095 105 D HN -0.064 nan 8.370 nan 0.000 0.539 106 A N -0.339 122.470 122.820 -0.018 0.000 1.933 106 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 106 A C 2.101 179.663 177.584 -0.037 0.000 1.175 106 A CA 2.046 54.077 52.037 -0.010 0.000 0.628 106 A CB -1.274 17.725 19.000 -0.002 0.000 0.814 106 A HN 0.671 nan 8.150 nan 0.000 0.444 107 T N 0.398 114.901 114.554 -0.084 0.000 2.746 107 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 107 T C 2.226 176.803 174.700 -0.204 0.000 1.039 107 T CA 1.539 63.551 62.100 -0.147 0.000 1.142 107 T CB -0.462 68.270 68.868 -0.225 0.000 0.866 107 T HN 0.605 nan 8.240 nan 0.000 0.444 108 A N 1.562 124.251 122.820 -0.217 0.000 1.908 108 A HA -0.212 4.107 4.320 -0.000 0.000 0.218 108 A C 2.287 179.813 177.584 -0.096 0.000 1.181 108 A CA 1.718 53.645 52.037 -0.184 0.000 0.627 108 A CB -0.690 18.235 19.000 -0.125 0.000 0.818 108 A HN 0.585 nan 8.150 nan 0.000 0.445 109 Q N -1.062 118.716 119.800 -0.037 0.000 2.079 109 Q HA -0.214 4.126 4.340 -0.000 0.000 0.200 109 Q C 2.331 178.353 176.000 0.036 0.000 0.974 109 Q CA 1.538 57.359 55.803 0.031 0.000 0.840 109 Q CB -0.194 28.614 28.738 0.117 0.000 0.898 109 Q HN 0.814 nan 8.270 nan 0.000 0.430 110 Q N 0.563 120.374 119.800 0.018 0.000 2.084 110 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 110 Q C 2.003 178.007 176.000 0.007 0.000 0.978 110 Q CA 1.158 56.980 55.803 0.032 0.000 0.844 110 Q CB 0.037 28.782 28.738 0.013 0.000 0.898 110 Q HN 0.425 nan 8.270 nan 0.000 0.426 111 I N 0.256 120.806 120.570 -0.034 0.000 2.353 111 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 111 I C 2.238 178.326 176.117 -0.048 0.000 1.119 111 I CA 0.301 61.590 61.300 -0.020 0.000 1.417 111 I CB -0.151 37.840 38.000 -0.015 0.000 1.078 111 I HN 0.265 nan 8.210 nan 0.000 0.421 112 L N 1.334 122.489 121.223 -0.115 0.000 2.012 112 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 112 L C 1.652 178.369 176.870 -0.256 0.000 1.073 112 L CA 1.743 56.451 54.840 -0.220 0.000 0.748 112 L CB -0.558 41.283 42.059 -0.364 0.000 0.891 112 L HN 0.075 nan 8.230 nan 0.000 0.431 116 L N 1.093 122.342 121.223 0.043 0.000 2.046 116 L HA -0.067 4.272 4.340 -0.000 0.000 0.208 116 L C 2.688 179.656 176.870 0.164 0.000 1.077 116 L CA 2.066 56.971 54.840 0.109 0.000 0.747 116 L CB -0.505 41.635 42.059 0.134 0.000 0.896 116 L HN 0.502 nan 8.230 nan 0.000 0.432 117 A N 0.495 123.398 122.820 0.140 0.000 1.933 117 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 117 A C 2.143 179.802 177.584 0.124 0.000 1.175 117 A CA 1.860 53.973 52.037 0.127 0.000 0.628 117 A CB -0.380 18.686 19.000 0.108 0.000 0.814 117 A HN 0.578 nan 8.150 nan 0.000 0.444 118 Q N -0.727 119.151 119.800 0.128 0.000 2.408 118 Q HA 0.033 4.372 4.340 -0.000 0.000 0.205 118 Q C 0.759 176.864 176.000 0.176 0.000 0.919 118 Q CA 0.480 56.358 55.803 0.125 0.000 0.932 118 Q CB -0.937 27.857 28.738 0.094 0.000 1.058 118 Q HN 0.753 nan 8.270 nan 0.000 0.517 119 H N 1.672 120.801 119.070 0.099 0.000 3.214 119 H HA -0.047 4.509 4.556 -0.000 0.000 0.291 119 H C -0.681 174.752 175.328 0.176 0.000 0.926 119 H CA 0.233 56.351 56.048 0.116 0.000 1.409 119 H CB 0.556 30.397 29.762 0.132 0.000 1.406 119 H HN 0.416 nan 8.280 nan 0.000 0.561 120 Q N 4.323 124.065 119.800 -0.096 0.000 2.226 120 Q HA 0.096 4.436 4.340 -0.000 0.000 0.256 120 Q C 1.110 176.678 176.000 -0.720 0.000 0.962 120 Q CA -0.786 54.850 55.803 -0.278 0.000 0.887 120 Q CB 1.955 30.611 28.738 -0.137 0.000 1.282 120 Q HN 0.657 nan 8.270 nan 0.000 0.449 121 K N 1.176 120.963 120.400 -1.022 0.000 2.147 121 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 121 K C 1.750 177.950 176.600 -0.666 0.000 1.049 121 K CA 1.388 56.912 56.287 -1.272 0.000 0.936 121 K CB 0.306 32.092 32.500 -1.189 0.000 0.722 121 K HN 0.611 nan 8.250 nan 0.000 0.446 122 Q N 0.611 120.141 119.800 -0.449 0.000 2.432 122 Q HA -0.041 4.299 4.340 -0.000 0.000 0.205 122 Q C -0.222 175.620 176.000 -0.264 0.000 0.945 122 Q CA 0.567 56.184 55.803 -0.310 0.000 0.924 122 Q CB 0.145 28.767 28.738 -0.194 0.000 1.016 122 Q HN 0.351 nan 8.270 nan 0.000 0.503 123 Q N 0.653 120.329 119.800 -0.207 0.000 2.261 123 Q HA 0.204 4.544 4.340 -0.000 0.000 0.252 123 Q C -1.306 174.708 176.000 0.024 0.000 0.915 123 Q CA -0.476 55.318 55.803 -0.014 0.000 0.915 123 Q CB 0.632 29.453 28.738 0.139 0.000 1.204 123 Q HN 0.225 nan 8.270 nan 0.000 0.421 124 W N 2.815 124.169 121.300 0.089 0.000 2.272 124 W HA 0.337 4.996 4.660 -0.000 0.000 0.318 124 W C -0.461 176.039 176.519 -0.032 0.000 1.255 124 W CA -0.410 56.966 57.345 0.053 0.000 1.200 124 W CB 0.529 29.995 29.460 0.009 0.000 1.170 124 W HN 0.376 nan 8.180 nan 0.000 0.549 125 L N 5.645 126.937 121.223 0.114 0.000 2.376 125 L HA 0.590 4.929 4.340 -0.000 0.000 0.275 125 L C -1.107 175.677 176.870 -0.142 0.000 0.987 125 L CA -0.976 53.777 54.840 -0.145 0.000 0.828 125 L CB 0.795 42.541 42.059 -0.522 0.000 1.249 125 L HN 0.321 nan 8.230 nan 0.000 0.409 126 I N 6.288 126.776 120.570 -0.136 0.000 2.354 126 I HA 0.428 4.598 4.170 -0.000 0.000 0.292 126 I C -0.490 175.493 176.117 -0.224 0.000 0.989 126 I CA -0.325 60.869 61.300 -0.176 0.000 1.188 126 I CB 1.462 39.388 38.000 -0.122 0.000 1.342 126 I HN 0.479 nan 8.210 nan 0.000 0.457 127 I N 5.415 125.790 120.570 -0.325 0.000 2.355 127 I HA 0.337 4.507 4.170 -0.000 0.000 0.288 127 I C -0.827 175.227 176.117 -0.104 0.000 0.999 127 I CA -0.277 60.866 61.300 -0.262 0.000 1.163 127 I CB 1.514 39.227 38.000 -0.479 0.000 1.316 127 I HN 0.547 nan 8.210 nan 0.000 0.454 128 D N 4.115 124.483 120.400 -0.053 0.000 2.527 128 D HA 0.683 5.322 4.640 -0.000 0.000 0.233 128 D C 0.569 176.872 176.300 0.005 0.000 1.063 128 D CA 0.610 54.592 54.000 -0.030 0.000 0.880 128 D CB 1.968 42.731 40.800 -0.062 0.000 1.457 128 D HN 0.685 nan 8.370 nan 0.000 0.475 129 G N 1.527 110.336 108.800 0.015 0.000 2.634 129 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.309 129 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.309 129 G C 1.251 176.179 174.900 0.047 0.000 1.265 129 G CA 1.252 46.370 45.100 0.029 0.000 0.998 129 G HN 1.205 nan 8.290 nan 0.000 0.551 130 S N 0.440 116.156 115.700 0.025 0.000 2.442 130 S HA 0.219 4.689 4.470 -0.000 0.000 0.236 130 S C 2.585 177.223 174.600 0.063 0.000 1.007 130 S CA 1.877 60.102 58.200 0.041 0.000 0.965 130 S CB -0.444 62.770 63.200 0.023 0.000 0.773 130 S HN 2.024 nan 8.310 nan 0.000 0.504 131 A N 1.855 124.706 122.820 0.052 0.000 2.015 131 A HA 0.132 4.452 4.320 -0.000 0.000 0.219 131 A C 2.116 179.784 177.584 0.139 0.000 1.163 131 A CA 1.219 53.290 52.037 0.056 0.000 0.646 131 A CB -0.724 18.280 19.000 0.008 0.000 0.806 131 A HN 0.615 nan 8.150 nan 0.000 0.448 132 I N -0.643 120.023 120.570 0.160 0.000 2.202 132 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 132 I C 2.576 178.841 176.117 0.247 0.000 1.091 132 I CA 1.697 63.148 61.300 0.251 0.000 1.368 132 I CB -0.768 37.363 38.000 0.218 0.000 1.058 132 I HN 0.222 nan 8.210 nan 0.000 0.410 133 T N 1.585 116.239 114.554 0.167 0.000 2.684 133 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 133 T C 1.974 176.773 174.700 0.165 0.000 1.036 133 T CA 1.365 63.550 62.100 0.141 0.000 1.148 133 T CB -0.375 68.552 68.868 0.099 0.000 0.863 133 T HN 0.231 nan 8.240 nan 0.000 0.436 134 L N -0.197 121.126 121.223 0.166 0.000 2.046 134 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 134 L C 2.291 179.336 176.870 0.291 0.000 1.077 134 L CA 1.430 56.380 54.840 0.184 0.000 0.747 134 L CB -0.615 41.508 42.059 0.108 0.000 0.896 134 L HN 0.213 nan 8.230 nan 0.000 0.432 135 F N 0.723 120.763 119.950 0.150 0.000 2.095 135 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 135 F C 2.604 178.574 175.800 0.284 0.000 1.104 135 F CA 2.008 60.157 58.000 0.248 0.000 1.232 135 F CB -0.128 39.013 39.000 0.234 0.000 0.987 135 F HN -0.045 nan 8.300 nan 0.000 0.475 136 S N -0.150 115.725 115.700 0.292 0.000 2.383 136 S HA -0.204 4.266 4.470 -0.000 0.000 0.227 136 S C 1.788 176.416 174.600 0.047 0.000 1.026 136 S CA 1.417 59.692 58.200 0.124 0.000 0.981 136 S CB -0.388 62.890 63.200 0.130 0.000 0.818 136 S HN 0.545 nan 8.310 nan 0.000 0.472 137 Q N 0.497 120.350 119.800 0.088 0.000 2.245 137 Q HA 0.135 4.474 4.340 -0.000 0.000 0.201 137 Q C 1.329 177.330 176.000 0.002 0.000 0.955 137 Q CA 0.664 56.499 55.803 0.053 0.000 0.870 137 Q CB -0.093 28.689 28.738 0.072 0.000 0.945 137 Q HN 0.514 nan 8.270 nan 0.000 0.461 138 G N 0.561 109.376 108.800 0.024 0.000 2.543 138 G HA2 0.094 4.054 3.960 -0.000 0.000 0.290 138 G HA3 0.094 4.054 3.960 -0.000 0.000 0.290 138 G C -0.460 174.202 174.900 -0.396 0.000 1.310 138 G CA -0.541 44.437 45.100 -0.204 0.000 1.025 138 G HN 0.068 nan 8.290 nan 0.000 0.502 139 N N -0.669 117.626 118.700 -0.675 0.000 3.131 139 N HA 0.298 5.037 4.740 -0.000 0.000 0.312 139 N C -1.166 174.030 175.510 -0.524 0.000 1.433 139 N CA -0.413 52.357 53.050 -0.466 0.000 1.141 139 N CB -0.304 37.981 38.487 -0.336 0.000 1.431 139 N HN 0.177 nan 8.380 nan 0.000 0.523 140 F N 0.162 119.923 119.950 -0.314 0.000 2.399 140 F HA 0.490 5.017 4.527 -0.000 0.000 0.334 140 F C 1.097 176.708 175.800 -0.315 0.000 1.097 140 F CA -0.668 57.160 58.000 -0.286 0.000 1.076 140 F CB 1.468 40.291 39.000 -0.296 0.000 1.162 140 F HN 0.083 nan 8.300 nan 0.000 0.495 141 S N 2.816 118.630 115.700 0.190 0.000 2.661 141 S HA 0.815 5.285 4.470 -0.000 0.000 0.285 141 S C -1.472 173.337 174.600 0.348 0.000 1.138 141 S CA -0.977 57.368 58.200 0.242 0.000 0.855 141 S CB 1.453 64.720 63.200 0.111 0.000 1.136 141 S HN 0.519 nan 8.310 nan 0.000 0.484 142 L N 2.257 123.670 121.223 0.317 0.000 2.298 142 L HA 0.416 4.756 4.340 -0.000 0.000 0.284 142 L C 0.871 177.801 176.870 0.100 0.000 1.013 142 L CA -0.686 54.306 54.840 0.254 0.000 0.824 142 L CB 1.633 43.859 42.059 0.279 0.000 1.221 142 L HN 0.877 nan 8.230 nan 0.000 0.418 143 T N 1.091 115.648 114.554 0.005 0.000 2.812 143 T HA -0.057 4.293 4.350 -0.000 0.000 0.264 143 T C 0.089 174.470 174.700 -0.532 0.000 1.042 143 T CA 1.541 63.451 62.100 -0.316 0.000 1.140 143 T CB -0.110 68.457 68.868 -0.503 0.000 0.870 143 T HN 0.302 nan 8.240 nan 0.000 0.445 144 Y N 1.155 121.499 120.300 0.073 0.000 2.747 144 Y HA 0.319 4.869 4.550 -0.000 0.000 0.362 144 Y C -1.930 174.030 175.900 0.100 0.000 1.026 144 Y CA -3.161 54.943 58.100 0.007 0.000 1.135 144 Y CB 0.922 39.264 38.460 -0.197 0.000 1.175 144 Y HN 0.085 nan 8.280 nan 0.000 0.643 145 P HA -0.204 nan 4.420 nan 0.000 0.222 145 P C 1.101 178.506 177.300 0.175 0.000 1.147 145 P CA 1.449 64.664 63.100 0.193 0.000 0.790 145 P CB 0.459 32.266 31.700 0.178 0.000 0.780 146 E N 0.431 120.716 120.200 0.142 0.000 2.418 146 E HA -0.129 4.220 4.350 -0.000 0.000 0.197 146 E C 0.929 177.545 176.600 0.026 0.000 1.026 146 E CA 0.910 57.374 56.400 0.106 0.000 0.862 146 E CB -0.393 29.349 29.700 0.071 0.000 0.799 146 E HN 0.138 nan 8.360 nan 0.000 0.518 147 K N 1.069 121.458 120.400 -0.018 0.000 2.440 147 K HA 0.274 4.594 4.320 -0.000 0.000 0.206 147 K C -0.267 176.395 176.600 0.103 0.000 1.025 147 K CA -0.228 55.906 56.287 -0.256 0.000 1.135 147 K CB 1.247 33.542 32.500 -0.342 0.000 0.856 147 K HN -0.026 nan 8.250 nan 0.000 0.502 148 V N 1.432 121.429 119.914 0.138 0.000 2.459 148 V HA 0.378 4.498 4.120 -0.000 0.000 0.295 148 V C -0.136 175.960 176.094 0.003 0.000 1.029 148 V CA -0.989 61.295 62.300 -0.027 0.000 0.874 148 V CB 2.206 33.920 31.823 -0.182 0.000 0.985 148 V HN -0.213 nan 8.190 nan 0.000 0.438 149 V N 5.052 124.895 119.914 -0.118 0.000 2.444 149 V HA 0.529 4.649 4.120 -0.000 0.000 0.294 149 V C -0.723 175.208 176.094 -0.272 0.000 1.022 149 V CA -0.502 61.749 62.300 -0.081 0.000 0.850 149 V CB 1.462 33.256 31.823 -0.048 0.000 0.992 149 V HN 0.655 nan 8.190 nan 0.000 0.426 150 F N 2.189 122.099 119.950 -0.067 0.000 2.422 150 F HA 0.544 5.071 4.527 -0.001 0.000 0.333 150 F C 0.987 176.716 175.800 -0.118 0.000 1.095 150 F CA -0.557 57.384 58.000 -0.098 0.000 1.038 150 F CB 2.107 41.061 39.000 -0.077 0.000 1.156 150 F HN 0.501 nan 8.300 nan 0.000 0.483 151 T N 0.657 115.239 114.554 0.047 0.000 3.438 151 T HA 0.330 4.679 4.350 -0.000 0.000 0.244 151 T C -2.835 171.808 174.700 -0.095 0.000 1.269 151 T CA -1.943 60.114 62.100 -0.071 0.000 1.371 151 T CB -0.212 68.577 68.868 -0.132 0.000 1.002 151 T HN 0.188 nan 8.240 nan 0.000 0.637 152 P HA 0.265 nan 4.420 nan 0.000 0.278 152 P C -0.089 177.152 177.300 -0.098 0.000 1.238 152 P CA -0.333 62.760 63.100 -0.011 0.000 0.794 152 P CB 0.941 32.709 31.700 0.114 0.000 0.955 153 H N 0.919 120.001 119.070 0.020 0.000 2.548 153 H HA 0.153 4.709 4.556 -0.001 0.000 0.366 153 H C 0.962 176.329 175.328 0.065 0.000 1.433 153 H CA 0.112 56.167 56.048 0.011 0.000 1.443 153 H CB 0.493 30.256 29.762 0.000 0.000 1.594 153 H HN 0.491 nan 8.280 nan 0.000 0.608 157 W N 3.060 124.345 121.300 -0.024 0.000 2.388 157 W HA -0.137 4.523 4.660 -0.000 0.000 0.294 157 W C 2.004 178.471 176.519 -0.086 0.000 1.212 157 W CA 1.874 59.175 57.345 -0.073 0.000 1.271 157 W CB 0.270 29.695 29.460 -0.058 0.000 1.126 157 W HN 0.156 nan 8.180 nan 0.000 0.535 158 Q N 0.819 120.584 119.800 -0.058 0.000 2.096 158 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 158 Q C 2.271 178.170 176.000 -0.169 0.000 0.982 158 Q CA 2.105 57.805 55.803 -0.171 0.000 0.850 158 Q CB -0.241 28.471 28.738 -0.043 0.000 0.901 158 Q HN 0.297 nan 8.270 nan 0.000 0.422 159 R N -0.103 120.351 120.500 -0.076 0.000 2.073 159 R HA -0.160 4.179 4.340 -0.000 0.000 0.234 159 R C 2.415 178.594 176.300 -0.201 0.000 1.134 159 R CA 1.449 57.519 56.100 -0.051 0.000 0.952 159 R CB -0.478 29.834 30.300 0.020 0.000 0.850 159 R HN 0.252 nan 8.270 nan 0.000 0.433 160 L N 0.759 121.844 121.223 -0.230 0.000 2.044 160 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 160 L C 2.190 178.654 176.870 -0.678 0.000 1.075 160 L CA 2.065 56.710 54.840 -0.325 0.000 0.747 160 L CB -0.315 41.645 42.059 -0.165 0.000 0.903 160 L HN 0.204 nan 8.230 nan 0.000 0.435 161 S N -2.694 112.451 115.700 -0.925 0.000 2.501 161 S HA -0.040 4.430 4.470 -0.000 0.000 0.220 161 S C 0.835 175.008 174.600 -0.712 0.000 0.997 161 S CA 0.587 58.146 58.200 -1.067 0.000 0.919 161 S CB -0.673 61.401 63.200 -1.877 0.000 0.778 161 S HN 0.679 nan 8.310 nan 0.000 0.523 162 H N -0.179 118.656 119.070 -0.392 0.000 3.211 162 H HA -0.101 4.455 4.556 -0.000 0.000 0.240 162 H C -0.736 174.439 175.328 -0.254 0.000 1.148 162 H CA 0.588 56.483 56.048 -0.255 0.000 1.160 162 H CB -2.143 27.509 29.762 -0.182 0.000 1.232 162 H HN 0.400 nan 8.280 nan 0.000 0.321 163 L N 3.183 124.231 121.223 -0.291 0.000 2.278 163 L HA 0.301 4.641 4.340 -0.000 0.000 0.287 163 L C -1.762 175.017 176.870 -0.151 0.000 1.072 163 L CA -1.923 52.783 54.840 -0.224 0.000 0.819 163 L CB 0.543 42.420 42.059 -0.302 0.000 1.176 163 L HN -0.104 nan 8.230 nan 0.000 0.435 164 P HA 0.015 nan 4.420 nan 0.000 0.270 164 P C 0.954 178.244 177.300 -0.016 0.000 1.223 164 P CA -0.423 62.654 63.100 -0.038 0.000 0.785 164 P CB 1.025 32.712 31.700 -0.023 0.000 0.923 165 I N 1.981 122.558 120.570 0.010 0.000 2.151 165 I HA -0.283 3.886 4.170 -0.000 0.000 0.243 165 I C 2.297 178.437 176.117 0.040 0.000 1.080 165 I CA 1.993 63.317 61.300 0.041 0.000 1.339 165 I CB -1.968 36.059 38.000 0.046 0.000 1.039 165 I HN 0.517 nan 8.210 nan 0.000 0.409 166 E N 0.701 120.917 120.200 0.027 0.000 2.147 166 E HA -0.266 4.084 4.350 -0.000 0.000 0.199 166 E C 1.765 178.379 176.600 0.023 0.000 1.005 166 E CA 1.317 57.733 56.400 0.027 0.000 0.810 166 E CB -0.514 29.197 29.700 0.018 0.000 0.736 166 E HN 0.529 nan 8.360 nan 0.000 0.460 167 Q N 0.250 120.055 119.800 0.009 0.000 2.365 167 Q HA 0.053 4.393 4.340 -0.000 0.000 0.203 167 Q C 0.254 176.255 176.000 0.002 0.000 0.929 167 Q CA 0.263 56.065 55.803 -0.002 0.000 0.948 167 Q CB 0.502 29.225 28.738 -0.026 0.000 1.043 167 Q HN 0.513 nan 8.270 nan 0.000 0.505 168 Q N 1.651 121.471 119.800 0.033 0.000 3.247 168 Q HA 0.054 4.394 4.340 -0.000 0.000 0.326 168 Q C 0.072 176.111 176.000 0.065 0.000 1.402 168 Q CA -0.131 55.719 55.803 0.078 0.000 0.994 168 Q CB 0.030 28.866 28.738 0.163 0.000 1.647 168 Q HN 0.173 nan 8.270 nan 0.000 0.523 169 T N -3.311 111.259 114.554 0.025 0.000 2.874 169 T HA 0.210 4.560 4.350 -0.000 0.000 0.281 169 T C 1.116 175.797 174.700 -0.031 0.000 0.994 169 T CA -0.786 61.316 62.100 0.004 0.000 1.015 169 T CB 1.153 70.025 68.868 0.006 0.000 1.028 169 T HN 0.431 nan 8.240 nan 0.000 0.523 170 L N 1.306 122.480 121.223 -0.082 0.000 1.997 170 L HA -0.119 4.221 4.340 -0.000 0.000 0.216 170 L C 2.864 179.717 176.870 -0.028 0.000 1.074 170 L CA 2.267 57.075 54.840 -0.053 0.000 0.763 170 L CB -1.043 40.836 42.059 -0.301 0.000 0.890 170 L HN 0.973 nan 8.230 nan 0.000 0.434 171 A N -0.354 122.443 122.820 -0.038 0.000 1.898 171 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 171 A C 1.948 179.511 177.584 -0.036 0.000 1.181 171 A CA 1.906 53.933 52.037 -0.016 0.000 0.620 171 A CB -0.685 18.316 19.000 0.002 0.000 0.819 171 A HN 0.583 nan 8.150 nan 0.000 0.442 172 N N 0.704 119.378 118.700 -0.043 0.000 2.142 172 N HA -0.113 4.626 4.740 -0.000 0.000 0.186 172 N C 1.400 176.866 175.510 -0.075 0.000 1.023 172 N CA 1.320 54.340 53.050 -0.051 0.000 0.852 172 N CB -0.558 37.903 38.487 -0.043 0.000 0.998 172 N HN 0.457 nan 8.380 nan 0.000 0.424 173 N N 1.033 119.655 118.700 -0.130 0.000 2.084 173 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 173 N C 1.759 177.026 175.510 -0.405 0.000 1.030 173 N CA 0.863 53.751 53.050 -0.270 0.000 0.849 173 N CB -0.473 37.535 38.487 -0.798 0.000 1.012 173 N HN 0.299 nan 8.380 nan 0.000 0.423 174 Q N 1.260 120.854 119.800 -0.343 0.000 2.124 174 Q HA -0.037 4.302 4.340 -0.000 0.000 0.202 174 Q C 2.056 178.042 176.000 -0.022 0.000 0.977 174 Q CA 1.368 57.113 55.803 -0.096 0.000 0.850 174 Q CB -0.131 28.645 28.738 0.064 0.000 0.901 174 Q HN 0.297 nan 8.270 nan 0.000 0.429 175 R N -0.848 119.635 120.500 -0.028 0.000 2.081 175 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 175 R C 1.888 178.190 176.300 0.002 0.000 1.131 175 R CA 1.495 57.590 56.100 -0.008 0.000 0.960 175 R CB 0.036 30.325 30.300 -0.020 0.000 0.856 175 R HN 0.293 nan 8.270 nan 0.000 0.436 176 Q N 0.173 119.972 119.800 -0.001 0.000 2.230 176 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 176 Q C 1.890 177.966 176.000 0.127 0.000 0.963 176 Q CA 0.922 56.726 55.803 0.003 0.000 0.866 176 Q CB -0.160 28.485 28.738 -0.156 0.000 0.931 176 Q HN 0.431 nan 8.270 nan 0.000 0.452 177 Q N 0.719 120.622 119.800 0.172 0.000 2.050 177 Q HA -0.116 4.223 4.340 -0.000 0.000 0.202 177 Q C 1.827 177.904 176.000 0.130 0.000 0.980 177 Q CA 1.759 57.665 55.803 0.172 0.000 0.840 177 Q CB -0.118 28.706 28.738 0.144 0.000 0.898 177 Q HN 0.270 nan 8.270 nan 0.000 0.424 178 A N 1.400 124.274 122.820 0.089 0.000 1.940 178 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 178 A C 2.172 179.798 177.584 0.070 0.000 1.176 178 A CA 1.975 54.055 52.037 0.071 0.000 0.631 178 A CB -0.608 18.419 19.000 0.045 0.000 0.814 178 A HN 0.479 nan 8.150 nan 0.000 0.446 179 K N -0.476 119.958 120.400 0.058 0.000 2.057 179 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 179 K C 1.817 178.463 176.600 0.076 0.000 1.049 179 K CA 1.390 57.707 56.287 0.050 0.000 0.931 179 K CB -0.268 32.245 32.500 0.022 0.000 0.714 179 K HN 0.474 nan 8.250 nan 0.000 0.440 180 L N -0.661 120.621 121.223 0.099 0.000 2.131 180 L HA 0.038 4.377 4.340 -0.000 0.000 0.206 180 L C 1.391 178.362 176.870 0.168 0.000 1.087 180 L CA 0.933 55.859 54.840 0.144 0.000 0.767 180 L CB -0.187 41.961 42.059 0.149 0.000 0.917 180 L HN 0.635 nan 8.230 nan 0.000 0.441 181 G N -0.433 108.459 108.800 0.153 0.000 2.143 181 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.248 181 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.248 181 G C 0.177 175.190 174.900 0.190 0.000 0.991 181 G CA 0.337 45.527 45.100 0.151 0.000 0.689 181 G HN 0.332 nan 8.290 nan 0.000 0.522 182 S N -1.007 114.834 115.700 0.236 0.000 2.726 182 S HA 0.791 5.261 4.470 -0.000 0.000 0.308 182 S C 0.207 174.975 174.600 0.279 0.000 1.115 182 S CA -0.226 58.143 58.200 0.281 0.000 0.965 182 S CB 1.708 65.164 63.200 0.427 0.000 1.145 182 S HN 0.360 nan 8.310 nan 0.000 0.532 183 T N 2.477 117.195 114.554 0.273 0.000 2.817 183 T HA 0.435 4.784 4.350 -0.000 0.000 0.293 183 T C -0.456 174.370 174.700 0.210 0.000 0.964 183 T CA -0.265 61.978 62.100 0.240 0.000 1.085 183 T CB 0.057 69.041 68.868 0.193 0.000 0.921 183 T HN 0.260 nan 8.240 nan 0.000 0.502 184 I N 4.024 124.684 120.570 0.150 0.000 2.382 184 I HA 0.259 4.429 4.170 -0.000 0.000 0.285 184 I C -0.098 176.005 176.117 -0.024 0.000 1.007 184 I CA -0.921 60.383 61.300 0.007 0.000 1.142 184 I CB 1.189 39.018 38.000 -0.285 0.000 1.289 184 I HN 0.318 nan 8.210 nan 0.000 0.453 185 V N 7.231 127.105 119.914 -0.067 0.000 2.322 185 V HA 0.159 4.279 4.120 -0.000 0.000 0.258 185 V C 0.129 176.127 176.094 -0.161 0.000 1.074 185 V CA -0.536 61.699 62.300 -0.109 0.000 0.909 185 V CB 1.161 32.906 31.823 -0.131 0.000 1.090 185 V HN 0.427 nan 8.190 nan 0.000 0.486 186 L N 6.930 128.058 121.223 -0.159 0.000 2.282 186 L HA 0.382 4.722 4.340 -0.000 0.000 0.287 186 L C 0.413 177.205 176.870 -0.129 0.000 1.075 186 L CA 0.093 54.809 54.840 -0.207 0.000 0.839 186 L CB 0.249 42.170 42.059 -0.231 0.000 1.219 186 L HN 0.463 nan 8.230 nan 0.000 0.434 187 K N 3.909 124.216 120.400 -0.155 0.000 2.322 187 K HA 0.509 4.828 4.320 -0.000 0.000 0.283 187 K C 0.055 176.623 176.600 -0.053 0.000 1.042 187 K CA -0.058 56.144 56.287 -0.142 0.000 0.958 187 K CB 0.769 33.079 32.500 -0.315 0.000 0.984 187 K HN 0.837 nan 8.250 nan 0.000 0.473 188 S N 0.676 116.347 115.700 -0.050 0.000 2.873 188 S HA 0.171 4.641 4.470 -0.000 0.000 0.303 188 S C 0.649 175.186 174.600 -0.105 0.000 1.222 188 S CA -0.833 57.303 58.200 -0.105 0.000 0.923 188 S CB 0.298 63.463 63.200 -0.058 0.000 1.286 188 S HN 0.748 nan 8.310 nan 0.000 0.571 189 H N 0.696 119.798 119.070 0.054 0.000 2.389 189 H HA 0.238 4.793 4.556 -0.000 0.000 0.299 189 H C 0.362 175.713 175.328 0.038 0.000 1.081 189 H CA 1.017 57.088 56.048 0.039 0.000 1.345 189 H CB 0.148 29.930 29.762 0.034 0.000 1.393 189 H HN 0.006 nan 8.280 nan 0.000 0.520 190 R N 1.712 122.304 120.500 0.152 0.000 2.396 190 R HA 0.207 4.546 4.340 -0.000 0.000 0.292 190 R C -0.658 175.681 176.300 0.066 0.000 1.240 190 R CA -0.254 55.915 56.100 0.115 0.000 1.270 190 R CB 0.420 30.805 30.300 0.142 0.000 1.108 190 R HN 0.110 nan 8.270 nan 0.000 0.573 191 T N 2.134 116.707 114.554 0.032 0.000 2.933 191 T HA 0.031 4.380 4.350 -0.000 0.000 0.306 191 T C 0.433 175.114 174.700 -0.031 0.000 1.045 191 T CA 0.977 63.067 62.100 -0.016 0.000 1.143 191 T CB 0.377 69.220 68.868 -0.043 0.000 1.003 191 T HN 0.299 nan 8.240 nan 0.000 0.540 192 T N 4.174 118.685 114.554 -0.071 0.000 2.824 192 T HA 0.563 4.913 4.350 -0.000 0.000 0.282 192 T C -0.038 174.507 174.700 -0.259 0.000 0.993 192 T CA -0.579 61.410 62.100 -0.185 0.000 0.967 192 T CB 0.881 69.610 68.868 -0.233 0.000 0.960 192 T HN 0.409 nan 8.240 nan 0.000 0.441 193 I N 3.300 123.700 120.570 -0.284 0.000 2.355 193 I HA 0.433 4.602 4.170 -0.000 0.000 0.288 193 I C -0.919 175.069 176.117 -0.215 0.000 0.999 193 I CA -0.707 60.502 61.300 -0.151 0.000 1.163 193 I CB 0.853 38.841 38.000 -0.020 0.000 1.316 193 I HN 0.499 nan 8.210 nan 0.000 0.454 194 F N 5.369 125.360 119.950 0.069 0.000 2.420 194 F HA 0.537 5.064 4.527 -0.000 0.000 0.342 194 F C 0.546 176.482 175.800 0.226 0.000 1.113 194 F CA -0.221 57.841 58.000 0.105 0.000 1.059 194 F CB 0.962 39.942 39.000 -0.033 0.000 1.128 194 F HN 0.595 nan 8.300 nan 0.000 0.475 195 H N -0.472 118.701 119.070 0.173 0.000 3.054 195 H HA 0.672 5.228 4.556 -0.001 0.000 0.271 195 H C 0.192 175.588 175.328 0.114 0.000 1.551 195 H CA -0.641 55.496 56.048 0.150 0.000 1.196 195 H CB 0.820 30.674 29.762 0.153 0.000 1.867 195 H HN 0.405 nan 8.280 nan 0.000 0.637 196 A N 0.150 122.954 122.820 -0.027 0.000 2.067 196 A HA 0.242 4.562 4.320 -0.000 0.000 0.219 196 A C 1.354 178.786 177.584 -0.254 0.000 1.158 196 A CA 1.226 53.219 52.037 -0.074 0.000 0.661 196 A CB -1.196 17.835 19.000 0.051 0.000 0.801 196 A HN 0.774 nan 8.150 nan 0.000 0.452 197 G N -0.930 107.474 108.800 -0.659 0.000 2.641 197 G HA2 0.471 4.431 3.960 -0.000 0.000 0.239 197 G HA3 0.471 4.431 3.960 -0.000 0.000 0.239 197 G C -0.622 173.874 174.900 -0.674 0.000 1.402 197 G CA -0.547 44.213 45.100 -0.567 0.000 1.046 197 G HN 0.159 nan 8.290 nan 0.000 0.565 198 E N 1.501 121.457 120.200 -0.406 0.000 2.338 198 E HA 0.222 4.571 4.350 -0.000 0.000 0.272 198 E C -1.999 174.369 176.600 -0.387 0.000 1.029 198 E CA -1.683 54.521 56.400 -0.327 0.000 0.872 198 E CB 1.160 30.707 29.700 -0.255 0.000 1.015 198 E HN 0.177 nan 8.360 nan 0.000 0.417 199 P HA 0.102 nan 4.420 nan 0.000 0.271 199 P C -0.659 176.354 177.300 -0.478 0.000 1.218 199 P CA 0.072 62.946 63.100 -0.377 0.000 0.780 199 P CB 0.327 31.711 31.700 -0.526 0.000 0.901 200 F N 0.560 120.374 119.950 -0.227 0.000 2.421 200 F HA 0.427 4.953 4.527 -0.001 0.000 0.337 200 F C 1.108 176.755 175.800 -0.255 0.000 1.105 200 F CA -0.282 57.580 58.000 -0.230 0.000 1.049 200 F CB 1.614 40.498 39.000 -0.194 0.000 1.139 200 F HN 0.249 nan 8.300 nan 0.000 0.479 201 Q N 2.429 122.218 119.800 -0.018 0.000 2.331 201 Q HA 0.312 4.651 4.340 -0.000 0.000 0.267 201 Q C -0.940 175.134 176.000 0.123 0.000 1.006 201 Q CA -0.970 54.847 55.803 0.023 0.000 0.818 201 Q CB 1.328 30.107 28.738 0.068 0.000 1.276 201 Q HN 0.633 nan 8.270 nan 0.000 0.450 202 N N 1.030 119.793 118.700 0.105 0.000 2.513 202 N HA 0.058 4.798 4.740 -0.000 0.000 0.268 202 N C 0.269 175.889 175.510 0.184 0.000 1.180 202 N CA 0.393 53.532 53.050 0.148 0.000 0.948 202 N CB 1.167 39.708 38.487 0.090 0.000 1.083 202 N HN 0.694 nan 8.380 nan 0.000 0.455 203 T N -0.728 113.964 114.554 0.230 0.000 3.069 203 T HA 0.357 4.706 4.350 -0.000 0.000 0.252 203 T C 0.857 175.636 174.700 0.131 0.000 1.053 203 T CA -0.145 62.077 62.100 0.202 0.000 0.964 203 T CB -0.019 68.985 68.868 0.226 0.000 1.005 203 T HN 0.385 nan 8.240 nan 0.000 0.532 204 G N -0.321 108.527 108.800 0.081 0.000 3.075 204 G HA2 0.679 4.639 3.960 -0.000 0.000 0.253 204 G HA3 0.679 4.639 3.960 -0.000 0.000 0.253 204 G C -0.005 174.885 174.900 -0.018 0.000 1.353 204 G CA -0.622 44.471 45.100 -0.011 0.000 1.051 204 G HN 1.039 nan 8.290 nan 0.000 0.553 205 G N -1.105 107.657 108.800 -0.064 0.000 2.674 205 G HA2 0.421 4.381 3.960 -0.000 0.000 0.686 205 G HA3 0.421 4.381 3.960 -0.000 0.000 0.686 205 G C -0.875 174.005 174.900 -0.033 0.000 1.195 205 G CA 0.006 45.081 45.100 -0.042 0.000 0.776 205 G HN 1.958 nan 8.290 nan 0.000 0.654 206 N N 0.595 119.269 118.700 -0.043 0.000 2.710 206 N HA 0.790 5.530 4.740 -0.000 0.000 0.257 206 N C -1.332 174.147 175.510 -0.052 0.000 1.327 206 N CA -1.016 52.001 53.050 -0.054 0.000 0.861 206 N CB 1.921 40.363 38.487 -0.076 0.000 1.532 206 N HN 0.332 nan 8.380 nan 0.000 0.499 207 P HA 0.099 nan 4.420 nan 0.000 0.230 207 P C 0.729 177.955 177.300 -0.124 0.000 1.158 207 P CA 0.405 63.462 63.100 -0.072 0.000 0.769 207 P CB -0.314 31.330 31.700 -0.093 0.000 0.807 211 T N -0.310 114.247 114.554 0.004 0.000 2.868 211 T HA 0.640 4.989 4.350 -0.000 0.000 0.306 211 T C 0.470 175.181 174.700 0.018 0.000 1.224 211 T CA 0.338 62.443 62.100 0.008 0.000 1.012 211 T CB 1.396 70.267 68.868 0.005 0.000 1.221 211 T HN 1.592 nan 8.240 nan 0.000 0.499 212 G N 0.157 108.969 108.800 0.019 0.000 2.340 212 G HA2 0.437 4.397 3.960 -0.000 0.000 0.245 212 G HA3 0.437 4.397 3.960 -0.000 0.000 0.245 212 G C 1.201 176.118 174.900 0.028 0.000 1.294 212 G CA 0.547 45.660 45.100 0.022 0.000 0.896 212 G HN 1.731 nan 8.290 nan 0.000 0.522 213 G N 1.461 110.279 108.800 0.029 0.000 2.259 213 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 213 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 213 G C 1.463 176.388 174.900 0.040 0.000 1.001 213 G CA 0.886 46.004 45.100 0.030 0.000 0.627 213 G HN 0.904 nan 8.290 nan 0.000 0.501 214 T N 0.982 115.572 114.554 0.060 0.000 2.699 214 T HA 0.002 4.351 4.350 -0.000 0.000 0.268 214 T C 2.441 177.192 174.700 0.086 0.000 1.036 214 T CA 2.486 64.656 62.100 0.115 0.000 1.147 214 T CB -0.613 68.323 68.868 0.114 0.000 0.862 214 T HN 0.970 nan 8.240 nan 0.000 0.446 215 G N 1.354 110.174 108.800 0.034 0.000 2.403 215 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 215 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 215 G C 1.284 176.125 174.900 -0.099 0.000 1.154 215 G CA 0.645 45.707 45.100 -0.062 0.000 0.784 215 G HN 0.402 nan 8.290 nan 0.000 0.538 216 D N 0.635 121.009 120.400 -0.044 0.000 2.117 216 D HA -0.092 4.547 4.640 -0.000 0.000 0.197 216 D C 2.634 178.894 176.300 -0.066 0.000 0.987 216 D CA 1.465 55.437 54.000 -0.047 0.000 0.829 216 D CB -0.517 40.275 40.800 -0.014 0.000 0.961 216 D HN 0.203 nan 8.370 nan 0.000 0.460 217 T N 1.805 116.332 114.554 -0.047 0.000 2.652 217 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 217 T C 1.992 176.597 174.700 -0.158 0.000 1.039 217 T CA 0.721 62.796 62.100 -0.041 0.000 1.153 217 T CB -0.481 68.420 68.868 0.055 0.000 0.863 217 T HN 0.038 nan 8.240 nan 0.000 0.428 218 L N 1.647 122.637 121.223 -0.389 0.000 2.013 218 L HA -0.093 4.246 4.340 -0.000 0.000 0.212 218 L C 2.590 179.246 176.870 -0.356 0.000 1.073 218 L CA 2.178 56.629 54.840 -0.648 0.000 0.753 218 L CB -1.131 40.401 42.059 -0.878 0.000 0.890 218 L HN 0.247 nan 8.230 nan 0.000 0.432 219 A N -0.652 122.017 122.820 -0.252 0.000 1.933 219 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 219 A C 2.346 179.844 177.584 -0.142 0.000 1.175 219 A CA 1.570 53.497 52.037 -0.183 0.000 0.628 219 A CB -1.582 17.337 19.000 -0.135 0.000 0.814 219 A HN 0.563 nan 8.150 nan 0.000 0.444 220 G N -0.087 108.645 108.800 -0.114 0.000 2.422 220 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 220 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 220 G C 1.492 176.351 174.900 -0.068 0.000 1.140 220 G CA 1.073 46.130 45.100 -0.071 0.000 0.775 220 G HN 0.500 nan 8.290 nan 0.000 0.545 221 I N 0.416 120.914 120.570 -0.120 0.000 2.252 221 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 221 I C 2.614 178.619 176.117 -0.187 0.000 1.102 221 I CA 0.682 61.893 61.300 -0.148 0.000 1.385 221 I CB -0.217 37.625 38.000 -0.263 0.000 1.064 221 I HN 0.127 nan 8.210 nan 0.000 0.414 222 I N 1.029 121.457 120.570 -0.236 0.000 2.163 222 I HA -0.320 3.849 4.170 -0.000 0.000 0.243 222 I C 2.868 178.918 176.117 -0.112 0.000 1.085 222 I CA 1.477 62.650 61.300 -0.211 0.000 1.347 222 I CB -0.541 37.317 38.000 -0.236 0.000 1.044 222 I HN 0.197 nan 8.210 nan 0.000 0.408 223 A N 1.005 123.770 122.820 -0.091 0.000 1.865 223 A HA -0.187 4.132 4.320 -0.000 0.000 0.217 223 A C 2.458 180.038 177.584 -0.007 0.000 1.191 223 A CA 2.175 54.179 52.037 -0.054 0.000 0.623 223 A CB -1.584 17.392 19.000 -0.041 0.000 0.826 223 A HN 0.475 nan 8.150 nan 0.000 0.444 224 G N -1.663 107.162 108.800 0.042 0.000 2.422 224 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.218 224 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.218 224 G C 1.345 176.305 174.900 0.100 0.000 1.146 224 G CA 1.082 46.226 45.100 0.074 0.000 0.769 224 G HN 0.366 nan 8.290 nan 0.000 0.547 225 F N 0.759 120.667 119.950 -0.070 0.000 2.102 225 F HA 0.105 4.631 4.527 -0.001 0.000 0.298 225 F C 2.636 178.388 175.800 -0.080 0.000 1.105 225 F CA 0.598 58.615 58.000 0.027 0.000 1.239 225 F CB -0.521 38.541 39.000 0.104 0.000 0.991 225 F HN 0.012 nan 8.300 nan 0.000 0.474 226 L N -0.899 120.317 121.223 -0.011 0.000 2.275 226 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 226 L C 2.494 179.307 176.870 -0.095 0.000 1.119 226 L CA 0.876 55.579 54.840 -0.229 0.000 0.790 226 L CB -0.841 40.875 42.059 -0.572 0.000 0.919 226 L HN 0.108 nan 8.230 nan 0.000 0.443 227 A N -0.687 122.093 122.820 -0.068 0.000 2.014 227 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 227 A C 2.149 179.678 177.584 -0.092 0.000 1.163 227 A CA 1.219 53.236 52.037 -0.034 0.000 0.652 227 A CB -0.086 18.898 19.000 -0.026 0.000 0.808 227 A HN 0.493 nan 8.150 nan 0.000 0.449 228 Q N -2.377 117.258 119.800 -0.276 0.000 2.431 228 Q HA 0.279 4.619 4.340 -0.000 0.000 0.244 228 Q C -0.442 175.303 176.000 -0.426 0.000 0.880 228 Q CA -0.068 55.465 55.803 -0.449 0.000 0.954 228 Q CB 0.474 28.556 28.738 -1.093 0.000 1.105 228 Q HN 0.566 nan 8.270 nan 0.000 0.558 229 F N 1.099 121.027 119.950 -0.037 0.000 2.535 229 F HA 0.359 4.886 4.527 -0.000 0.000 0.367 229 F C 0.432 176.232 175.800 0.001 0.000 1.096 229 F CA -1.274 56.694 58.000 -0.053 0.000 1.088 229 F CB 0.435 39.346 39.000 -0.148 0.000 1.387 229 F HN -0.366 nan 8.300 nan 0.000 0.494 230 K N 2.295 122.834 120.400 0.231 0.000 2.485 230 K HA 0.088 4.407 4.320 -0.000 0.000 0.277 230 K C -2.186 174.524 176.600 0.183 0.000 0.990 230 K CA -1.114 55.270 56.287 0.163 0.000 0.994 230 K CB -0.001 32.568 32.500 0.115 0.000 0.906 230 K HN 0.195 nan 8.250 nan 0.000 0.488 231 P HA -0.019 nan 4.420 nan 0.000 0.226 231 P C -0.843 176.726 177.300 0.447 0.000 1.783 231 P CA -0.004 63.391 63.100 0.491 0.000 0.980 231 P CB -0.222 31.773 31.700 0.491 0.000 1.967 232 T N -2.750 111.951 114.554 0.244 0.000 2.887 232 T HA 0.415 4.765 4.350 -0.000 0.000 0.292 232 T C 0.911 175.650 174.700 0.065 0.000 1.087 232 T CA -0.737 61.477 62.100 0.189 0.000 1.009 232 T CB 0.904 69.850 68.868 0.129 0.000 1.203 232 T HN -0.196 nan 8.240 nan 0.000 0.518 233 I N 0.747 121.352 120.570 0.059 0.000 2.614 233 I HA 0.017 4.187 4.170 -0.000 0.000 0.258 233 I C 2.274 178.242 176.117 -0.249 0.000 1.189 233 I CA 1.052 62.296 61.300 -0.092 0.000 1.462 233 I CB -0.501 37.401 38.000 -0.163 0.000 1.092 233 I HN 0.747 nan 8.210 nan 0.000 0.442 234 E N -0.211 119.887 120.200 -0.170 0.000 2.160 234 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 234 E C 2.204 178.662 176.600 -0.238 0.000 0.991 234 E CA 1.723 57.953 56.400 -0.283 0.000 0.810 234 E CB -0.411 29.222 29.700 -0.112 0.000 0.742 234 E HN 0.389 nan 8.360 nan 0.000 0.466 235 T N 0.431 114.907 114.554 -0.129 0.000 2.708 235 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 235 T C 1.873 176.542 174.700 -0.052 0.000 1.037 235 T CA 1.095 63.181 62.100 -0.023 0.000 1.146 235 T CB -0.230 68.647 68.868 0.015 0.000 0.865 235 T HN 0.118 nan 8.240 nan 0.000 0.435 236 I N 1.334 121.777 120.570 -0.212 0.000 2.226 236 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 236 I C 2.916 178.848 176.117 -0.308 0.000 1.100 236 I CA 1.062 62.200 61.300 -0.269 0.000 1.374 236 I CB -0.495 37.330 38.000 -0.292 0.000 1.057 236 I HN 0.178 nan 8.210 nan 0.000 0.413 237 A N 1.004 123.572 122.820 -0.420 0.000 1.940 237 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 237 A C 2.436 179.839 177.584 -0.301 0.000 1.176 237 A CA 1.954 53.694 52.037 -0.495 0.000 0.631 237 A CB -1.406 16.975 19.000 -1.031 0.000 0.814 237 A HN 0.473 nan 8.150 nan 0.000 0.446 238 G N -0.652 108.015 108.800 -0.221 0.000 2.408 238 G HA2 0.044 4.003 3.960 -0.000 0.000 0.217 238 G HA3 0.044 4.003 3.960 -0.000 0.000 0.217 238 G C 1.731 176.516 174.900 -0.191 0.000 1.150 238 G CA 1.337 46.392 45.100 -0.074 0.000 0.776 238 G HN 0.774 nan 8.290 nan 0.000 0.542 239 A N 0.249 122.778 122.820 -0.485 0.000 1.877 239 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 239 A C 2.612 179.923 177.584 -0.455 0.000 1.186 239 A CA 1.913 53.412 52.037 -0.897 0.000 0.620 239 A CB -0.714 17.779 19.000 -0.845 0.000 0.822 239 A HN 0.253 nan 8.150 nan 0.000 0.443 240 V N -1.554 118.179 119.914 -0.301 0.000 2.295 240 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 240 V C 2.356 178.391 176.094 -0.097 0.000 1.049 240 V CA 2.148 64.335 62.300 -0.189 0.000 1.024 240 V CB -0.992 30.731 31.823 -0.167 0.000 0.648 240 V HN 0.701 nan 8.190 nan 0.000 0.447 241 Y N 0.278 120.461 120.300 -0.194 0.000 2.145 241 Y HA -0.232 4.317 4.550 -0.001 0.000 0.286 241 Y C 2.237 178.042 175.900 -0.158 0.000 1.145 241 Y CA 1.866 59.874 58.100 -0.154 0.000 1.148 241 Y CB -0.265 38.097 38.460 -0.163 0.000 0.981 241 Y HN 0.206 nan 8.280 nan 0.000 0.507 242 L N 0.055 121.173 121.223 -0.175 0.000 2.046 242 L HA -0.228 4.111 4.340 -0.000 0.000 0.208 242 L C 2.647 179.347 176.870 -0.283 0.000 1.077 242 L CA 2.365 57.062 54.840 -0.238 0.000 0.747 242 L CB -1.371 40.617 42.059 -0.117 0.000 0.896 242 L HN 0.487 nan 8.230 nan 0.000 0.432 243 H N -1.141 117.732 119.070 -0.328 0.000 2.289 243 H HA -0.172 4.384 4.556 -0.000 0.000 0.294 243 H C 1.954 177.111 175.328 -0.285 0.000 1.095 243 H CA 2.026 57.903 56.048 -0.285 0.000 1.256 243 H CB 0.142 29.753 29.762 -0.252 0.000 1.359 243 H HN 0.430 nan 8.280 nan 0.000 0.487 244 S N 0.543 116.035 115.700 -0.347 0.000 2.406 244 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 244 S C 2.182 176.536 174.600 -0.410 0.000 1.020 244 S CA 0.718 58.693 58.200 -0.376 0.000 0.965 244 S CB -0.193 62.862 63.200 -0.241 0.000 0.798 244 S HN 0.318 nan 8.310 nan 0.000 0.488 245 L N 1.929 122.838 121.223 -0.523 0.000 2.017 245 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 245 L C 1.854 178.521 176.870 -0.338 0.000 1.073 245 L CA 1.661 56.229 54.840 -0.452 0.000 0.745 245 L CB -0.491 41.259 42.059 -0.515 0.000 0.894 245 L HN 0.265 nan 8.230 nan 0.000 0.432 246 I N -0.498 119.776 120.570 -0.493 0.000 2.179 246 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 246 I C 2.507 178.408 176.117 -0.359 0.000 1.088 246 I CA 1.309 62.240 61.300 -0.616 0.000 1.357 246 I CB -1.187 36.372 38.000 -0.734 0.000 1.051 246 I HN 0.425 nan 8.210 nan 0.000 0.409 247 G N 0.482 109.060 108.800 -0.369 0.000 2.442 247 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.219 247 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.219 247 G C 1.250 176.033 174.900 -0.195 0.000 1.141 247 G CA 1.082 46.007 45.100 -0.291 0.000 0.763 247 G HN 0.292 nan 8.290 nan 0.000 0.554 248 D N 0.671 120.958 120.400 -0.188 0.000 2.144 248 D HA -0.042 4.597 4.640 -0.000 0.000 0.200 248 D C 2.051 178.310 176.300 -0.068 0.000 0.978 248 D CA 0.808 54.737 54.000 -0.118 0.000 0.833 248 D CB -0.208 40.525 40.800 -0.112 0.000 0.961 248 D HN 0.145 nan 8.370 nan 0.000 0.470 249 D N 0.178 120.546 120.400 -0.053 0.000 2.117 249 D HA -0.059 4.581 4.640 -0.000 0.000 0.198 249 D C 2.305 178.611 176.300 0.010 0.000 0.982 249 D CA 0.391 54.404 54.000 0.021 0.000 0.828 249 D CB -0.265 40.614 40.800 0.132 0.000 0.967 249 D HN 0.209 nan 8.370 nan 0.000 0.464 250 L N 0.518 121.724 121.223 -0.029 0.000 2.141 250 L HA -0.081 4.258 4.340 -0.000 0.000 0.209 250 L C 2.322 179.178 176.870 -0.022 0.000 1.094 250 L CA 0.876 55.703 54.840 -0.021 0.000 0.763 250 L CB -0.346 41.683 42.059 -0.051 0.000 0.908 250 L HN -0.029 nan 8.230 nan 0.000 0.437 251 A N -0.117 122.677 122.820 -0.044 0.000 2.172 251 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 251 A C 2.209 179.784 177.584 -0.014 0.000 1.154 251 A CA 1.085 53.096 52.037 -0.043 0.000 0.701 251 A CB -0.281 18.676 19.000 -0.072 0.000 0.789 251 A HN 0.329 nan 8.150 nan 0.000 0.465 252 K N -0.529 119.869 120.400 -0.003 0.000 2.211 252 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 252 K C 1.811 178.425 176.600 0.023 0.000 1.050 252 K CA 1.723 58.017 56.287 0.012 0.000 0.945 252 K CB -0.093 32.417 32.500 0.017 0.000 0.732 252 K HN 0.708 nan 8.250 nan 0.000 0.451 253 T N -2.471 112.098 114.554 0.025 0.000 2.969 253 T HA 0.094 4.443 4.350 -0.000 0.000 0.250 253 T C 0.042 174.770 174.700 0.046 0.000 1.021 253 T CA -0.297 61.823 62.100 0.033 0.000 1.003 253 T CB 0.287 69.172 68.868 0.029 0.000 1.040 253 T HN -0.175 nan 8.240 nan 0.000 0.492 254 D N 0.627 121.053 120.400 0.043 0.000 2.408 254 D HA 0.378 5.018 4.640 -0.000 0.000 0.243 254 D C -0.127 176.223 176.300 0.084 0.000 1.075 254 D CA -0.774 53.261 54.000 0.059 0.000 0.832 254 D CB 1.573 42.390 40.800 0.028 0.000 1.162 254 D HN -0.024 nan 8.370 nan 0.000 0.515 255 Y N 2.938 123.233 120.300 -0.007 0.000 2.145 255 Y HA -0.038 4.511 4.550 -0.001 0.000 0.286 255 Y C 0.510 176.405 175.900 -0.009 0.000 1.145 255 Y CA 1.333 59.429 58.100 -0.007 0.000 1.148 255 Y CB 0.334 38.792 38.460 -0.004 0.000 0.981 255 Y HN 0.269 nan 8.280 nan 0.000 0.507 256 V N 1.143 121.093 119.914 0.060 0.000 2.513 256 V HA 0.474 4.594 4.120 -0.000 0.000 0.299 256 V C -1.060 175.028 176.094 -0.009 0.000 1.035 256 V CA -0.948 61.335 62.300 -0.029 0.000 0.889 256 V CB 1.804 33.645 31.823 0.030 0.000 0.988 256 V HN -0.147 nan 8.190 nan 0.000 0.440 257 V N 8.068 127.956 119.914 -0.043 0.000 2.334 257 V HA 0.350 4.469 4.120 -0.000 0.000 0.267 257 V C 0.303 176.379 176.094 -0.031 0.000 1.040 257 V CA -0.467 61.807 62.300 -0.043 0.000 0.866 257 V CB 1.022 32.796 31.823 -0.081 0.000 1.019 257 V HN 0.710 nan 8.190 nan 0.000 0.468 258 L N 7.892 129.107 121.223 -0.013 0.000 2.513 258 L HA 0.110 4.449 4.340 -0.000 0.000 0.272 258 L C -1.074 175.788 176.870 -0.012 0.000 1.187 258 L CA -1.111 53.727 54.840 -0.003 0.000 0.895 258 L CB 0.651 42.714 42.059 0.007 0.000 1.147 258 L HN 0.430 nan 8.230 nan 0.000 0.483 259 P HA -0.164 nan 4.420 nan 0.000 0.218 259 P C 1.539 178.840 177.300 0.002 0.000 1.148 259 P CA 1.273 64.374 63.100 0.003 0.000 0.822 259 P CB -0.002 31.714 31.700 0.026 0.000 0.784 260 T N -2.746 111.812 114.554 0.006 0.000 2.881 260 T HA -0.109 4.241 4.350 -0.000 0.000 0.270 260 T C 1.686 176.387 174.700 0.002 0.000 1.068 260 T CA 1.026 63.131 62.100 0.008 0.000 1.131 260 T CB -0.680 68.196 68.868 0.013 0.000 0.871 260 T HN 0.160 nan 8.240 nan 0.000 0.479 261 K N 0.647 121.043 120.400 -0.006 0.000 2.148 261 K HA 0.111 4.431 4.320 -0.000 0.000 0.204 261 K C 2.204 178.784 176.600 -0.033 0.000 1.050 261 K CA 1.175 57.455 56.287 -0.012 0.000 0.942 261 K CB -0.347 32.146 32.500 -0.013 0.000 0.724 261 K HN 0.422 nan 8.250 nan 0.000 0.446 262 I N 0.657 121.192 120.570 -0.059 0.000 2.179 262 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 262 I C 2.213 178.295 176.117 -0.059 0.000 1.088 262 I CA 1.117 62.354 61.300 -0.105 0.000 1.357 262 I CB -0.266 37.651 38.000 -0.137 0.000 1.051 262 I HN 0.045 nan 8.210 nan 0.000 0.409 263 S N 0.218 115.908 115.700 -0.017 0.000 2.370 263 S HA -0.263 4.207 4.470 -0.000 0.000 0.226 263 S C 1.942 176.552 174.600 0.016 0.000 1.033 263 S CA 1.414 59.618 58.200 0.005 0.000 1.011 263 S CB -0.337 62.870 63.200 0.013 0.000 0.852 263 S HN 0.468 nan 8.310 nan 0.000 0.457 264 Q N 0.398 120.207 119.800 0.015 0.000 2.291 264 Q HA 0.093 4.433 4.340 -0.000 0.000 0.205 264 Q C 2.066 178.095 176.000 0.049 0.000 0.970 264 Q CA 1.125 56.946 55.803 0.029 0.000 0.876 264 Q CB -0.213 28.540 28.738 0.025 0.000 0.935 264 Q HN 0.589 nan 8.270 nan 0.000 0.455 265 A N -0.008 122.840 122.820 0.046 0.000 2.218 265 A HA 0.053 4.372 4.320 -0.000 0.000 0.209 265 A C 1.766 179.452 177.584 0.171 0.000 1.168 265 A CA 0.078 52.185 52.037 0.117 0.000 0.804 265 A CB -0.187 18.858 19.000 0.075 0.000 0.834 265 A HN 0.254 nan 8.150 nan 0.000 0.482 266 L N -0.174 121.108 121.223 0.097 0.000 2.012 266 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 266 L C -0.398 176.579 176.870 0.179 0.000 1.073 266 L CA 1.646 56.568 54.840 0.136 0.000 0.748 266 L CB -1.457 40.669 42.059 0.111 0.000 0.891 266 L HN 0.225 nan 8.230 nan 0.000 0.431 267 P HA -0.156 nan 4.420 nan 0.000 0.216 267 P C 1.645 179.007 177.300 0.104 0.000 1.150 267 P CA 1.872 65.029 63.100 0.095 0.000 0.837 267 P CB -0.190 31.542 31.700 0.053 0.000 0.786 268 T N -4.854 109.774 114.554 0.124 0.000 2.857 268 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 268 T C 1.051 175.800 174.700 0.082 0.000 1.048 268 T CA 0.656 62.801 62.100 0.075 0.000 1.139 268 T CB -1.163 67.734 68.868 0.048 0.000 0.874 268 T HN -0.086 nan 8.240 nan 0.000 0.455 272 K N -0.245 120.102 120.400 -0.088 0.000 2.057 272 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 272 K C 0.962 177.339 176.600 -0.372 0.000 1.049 272 K CA 1.927 58.044 56.287 -0.283 0.000 0.931 272 K CB -0.144 32.083 32.500 -0.454 0.000 0.714 272 K HN 0.240 nan 8.250 nan 0.000 0.440 273 Y N 0.264 120.568 120.300 0.006 0.000 2.466 273 Y HA 0.308 4.858 4.550 -0.001 0.000 0.272 273 Y C 0.555 176.441 175.900 -0.024 0.000 1.169 273 Y CA -0.123 57.982 58.100 0.007 0.000 1.285 273 Y CB 0.216 38.705 38.460 0.048 0.000 1.078 273 Y HN 0.035 nan 8.280 nan 0.000 0.523 274 A N 1.271 124.129 122.820 0.063 0.000 2.526 274 A HA 0.315 4.635 4.320 -0.000 0.000 0.267 274 A C 0.834 178.416 177.584 -0.002 0.000 1.095 274 A CA 0.245 52.291 52.037 0.015 0.000 0.775 274 A CB -0.815 18.189 19.000 0.007 0.000 1.036 274 A HN 0.520 nan 8.150 nan 0.000 0.510 275 Q N 4.245 124.037 119.800 -0.014 0.000 2.586 275 Q HA 0.300 4.639 4.340 -0.000 0.000 0.312 275 Q C -1.995 173.999 176.000 -0.011 0.000 1.165 275 Q CA 0.029 55.823 55.803 -0.015 0.000 1.065 275 Q CB -1.290 27.429 28.738 -0.031 0.000 1.054 275 Q HN 0.776 nan 8.270 nan 0.000 0.408 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 276 P CB 0.000 31.688 31.700 -0.020 0.000 0.726