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 1n2o_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAIPAFHPGE LNVYSAPGDV ADVSRALRLT GRRVMLVPTM GALHEGHLAL DATA SEQUENCE VRAAKRVPGS VVVVSIFVNP MQFXXXXXXX XXPRTPDDDL AQLRAEGVEI DATA SEQUENCE AFTPTTAAMY PDGLRTTVQP GPLAAELEGG PRPTHFAGVL TVVLKLLQIV DATA SEQUENCE RPDRVFFGEK DYQQLVLIRQ LVADFNLDVA VVGVPTVREA DGLAMSSRNR DATA SEQUENCE YLDPAQRAAA VALSAALTAA AHAATAGAQA ALDAARAVLD AAPGVAVDYL DATA SEQUENCE ELRDIGLGPM PLNGSGRLLV AARLGTTRLL DNIAIEIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 A N 4.419 127.253 122.820 0.024 0.000 2.366 2 A HA 0.711 5.030 4.320 -0.002 0.000 0.249 2 A C -0.431 177.174 177.584 0.035 0.000 1.084 2 A CA -0.302 51.757 52.037 0.035 0.000 0.794 2 A CB 0.396 19.411 19.000 0.026 0.000 1.034 2 A HN 0.814 nan 8.150 nan 0.000 0.491 3 I N 1.997 122.606 120.570 0.065 0.000 2.304 3 I HA 0.236 4.404 4.170 -0.002 0.000 0.291 3 I C -2.071 174.074 176.117 0.048 0.000 1.018 3 I CA -1.891 59.443 61.300 0.057 0.000 1.260 3 I CB 1.474 39.527 38.000 0.088 0.000 1.390 3 I HN 0.405 nan 8.210 nan 0.000 0.475 4 P HA -0.086 nan 4.420 nan 0.000 0.257 4 P C 0.456 177.775 177.300 0.031 0.000 1.162 4 P CA 0.617 63.722 63.100 0.007 0.000 0.762 4 P CB 0.495 32.191 31.700 -0.007 0.000 0.753 5 A N 2.258 125.089 122.820 0.019 0.000 3.172 5 A HA -0.251 4.067 4.320 -0.002 0.000 0.263 5 A C 0.070 177.730 177.584 0.127 0.000 1.215 5 A CA 0.890 52.975 52.037 0.079 0.000 1.065 5 A CB -2.581 16.534 19.000 0.192 0.000 1.148 5 A HN 0.472 nan 8.150 nan 0.000 0.904 6 F N 1.784 121.639 119.950 -0.158 0.000 2.467 6 F HA 0.675 5.201 4.527 -0.002 0.000 0.336 6 F C -0.043 175.576 175.800 -0.301 0.000 1.123 6 F CA -0.974 56.964 58.000 -0.104 0.000 0.964 6 F CB 1.142 40.144 39.000 0.003 0.000 1.136 6 F HN 0.238 nan 8.300 nan 0.000 0.447 7 H N 6.433 124.983 119.070 -0.867 0.000 2.673 7 H HA 0.293 4.847 4.556 -0.002 0.000 0.293 7 H C -2.456 172.322 175.328 -0.917 0.000 1.065 7 H CA -1.860 53.790 56.048 -0.663 0.000 1.236 7 H CB 1.014 30.572 29.762 -0.340 0.000 1.389 7 H HN 0.364 nan 8.280 nan 0.000 0.481 8 P HA -0.065 nan 4.420 nan 0.000 0.266 8 P C 1.162 178.381 177.300 -0.135 0.000 1.186 8 P CA 1.290 64.247 63.100 -0.238 0.000 0.767 8 P CB 0.578 32.292 31.700 0.023 0.000 0.820 9 G N 0.313 109.089 108.800 -0.040 0.000 2.189 9 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.267 9 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.267 9 G C 0.069 174.943 174.900 -0.043 0.000 0.975 9 G CA 0.078 45.165 45.100 -0.022 0.000 0.644 9 G HN 0.584 nan 8.290 nan 0.000 0.537 10 E N -1.017 119.132 120.200 -0.085 0.000 2.359 10 E HA 0.547 4.896 4.350 -0.002 0.000 0.266 10 E C -0.758 175.809 176.600 -0.054 0.000 0.920 10 E CA -1.266 55.090 56.400 -0.073 0.000 0.788 10 E CB 1.866 31.505 29.700 -0.102 0.000 1.279 10 E HN 0.168 nan 8.360 nan 0.000 0.438 11 L N 2.709 123.907 121.223 -0.041 0.000 2.407 11 L HA 0.143 4.481 4.340 -0.002 0.000 0.282 11 L C -0.510 176.325 176.870 -0.059 0.000 1.110 11 L CA 0.104 54.930 54.840 -0.024 0.000 0.863 11 L CB -0.558 41.487 42.059 -0.023 0.000 1.207 11 L HN 0.281 nan 8.230 nan 0.000 0.454 12 N N 4.720 123.386 118.700 -0.056 0.000 2.422 12 N HA 0.288 5.026 4.740 -0.002 0.000 0.266 12 N C -1.091 174.206 175.510 -0.354 0.000 1.007 12 N CA -0.446 52.482 53.050 -0.204 0.000 0.941 12 N CB 2.019 40.447 38.487 -0.099 0.000 1.115 12 N HN 0.323 nan 8.380 nan 0.000 0.492 13 V N 3.645 123.306 119.914 -0.422 0.000 2.398 13 V HA 0.394 4.512 4.120 -0.002 0.000 0.286 13 V C -0.829 175.015 176.094 -0.417 0.000 1.026 13 V CA -0.576 61.553 62.300 -0.285 0.000 0.868 13 V CB 0.148 31.902 31.823 -0.115 0.000 0.982 13 V HN 0.506 nan 8.190 nan 0.000 0.443 14 Y N 1.832 122.230 120.300 0.164 0.000 2.462 14 Y HA 0.446 4.995 4.550 -0.002 0.000 0.346 14 Y C 1.086 177.143 175.900 0.261 0.000 0.976 14 Y CA -0.567 57.644 58.100 0.185 0.000 1.044 14 Y CB 2.515 41.074 38.460 0.163 0.000 1.230 14 Y HN 0.503 nan 8.280 nan 0.000 0.455 15 S N 0.852 116.758 115.700 0.345 0.000 2.539 15 S HA 0.287 4.755 4.470 -0.002 0.000 0.226 15 S C 0.539 175.312 174.600 0.290 0.000 1.054 15 S CA 0.028 58.367 58.200 0.231 0.000 0.910 15 S CB 0.358 63.627 63.200 0.115 0.000 0.818 15 S HN 0.670 nan 8.310 nan 0.000 0.490 16 A N 2.466 125.452 122.820 0.276 0.000 2.320 16 A HA 0.540 4.859 4.320 -0.002 0.000 0.287 16 A C -1.792 175.908 177.584 0.193 0.000 1.181 16 A CA -1.395 50.759 52.037 0.194 0.000 0.831 16 A CB 0.287 19.351 19.000 0.105 0.000 1.102 16 A HN 0.062 nan 8.150 nan 0.000 0.513 17 P HA -0.161 nan 4.420 nan 0.000 0.216 17 P C 1.757 178.952 177.300 -0.173 0.000 1.153 17 P CA 2.071 65.158 63.100 -0.022 0.000 0.858 17 P CB 0.204 31.927 31.700 0.038 0.000 0.789 18 G N -0.533 108.211 108.800 -0.092 0.000 2.432 18 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.219 18 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.219 18 G C 1.191 175.993 174.900 -0.163 0.000 1.135 18 G CA 0.913 45.944 45.100 -0.114 0.000 0.767 18 G HN 0.191 nan 8.290 nan 0.000 0.550 19 D N -0.188 120.119 120.400 -0.156 0.000 2.097 19 D HA -0.080 4.558 4.640 -0.002 0.000 0.197 19 D C 2.581 178.567 176.300 -0.523 0.000 0.984 19 D CA 0.816 54.669 54.000 -0.244 0.000 0.826 19 D CB -0.619 40.129 40.800 -0.087 0.000 0.973 19 D HN 0.132 nan 8.370 nan 0.000 0.460 20 V N 0.610 120.186 119.914 -0.563 0.000 2.548 20 V HA -0.112 4.007 4.120 -0.002 0.000 0.249 20 V C 2.057 177.850 176.094 -0.501 0.000 1.055 20 V CA 1.870 63.759 62.300 -0.685 0.000 1.065 20 V CB -0.349 31.051 31.823 -0.705 0.000 0.681 20 V HN 0.164 nan 8.190 nan 0.000 0.462 21 A N -0.328 122.246 122.820 -0.410 0.000 1.898 21 A HA -0.199 4.119 4.320 -0.002 0.000 0.216 21 A C 1.945 179.380 177.584 -0.248 0.000 1.181 21 A CA 1.934 53.795 52.037 -0.293 0.000 0.620 21 A CB -0.689 18.174 19.000 -0.229 0.000 0.819 21 A HN 0.596 nan 8.150 nan 0.000 0.442 22 D N -0.207 120.046 120.400 -0.245 0.000 2.084 22 D HA -0.104 4.534 4.640 -0.002 0.000 0.194 22 D C 2.107 178.271 176.300 -0.227 0.000 0.990 22 D CA 1.499 55.380 54.000 -0.199 0.000 0.826 22 D CB -0.590 40.110 40.800 -0.167 0.000 0.971 22 D HN 0.183 nan 8.370 nan 0.000 0.453 23 V N 0.709 120.435 119.914 -0.314 0.000 2.332 23 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 23 V C 2.591 178.485 176.094 -0.333 0.000 1.055 23 V CA 1.967 64.069 62.300 -0.331 0.000 1.038 23 V CB -0.594 30.961 31.823 -0.446 0.000 0.651 23 V HN 0.204 nan 8.190 nan 0.000 0.450 24 S N -0.634 114.880 115.700 -0.311 0.000 2.368 24 S HA -0.237 4.232 4.470 -0.002 0.000 0.225 24 S C 2.229 176.710 174.600 -0.198 0.000 1.030 24 S CA 1.752 59.801 58.200 -0.252 0.000 0.999 24 S CB -0.309 62.759 63.200 -0.220 0.000 0.844 24 S HN 0.532 nan 8.310 nan 0.000 0.459 25 R N 0.282 120.675 120.500 -0.178 0.000 2.081 25 R HA -0.016 4.322 4.340 -0.002 0.000 0.235 25 R C 2.452 178.676 176.300 -0.125 0.000 1.131 25 R CA 1.299 57.318 56.100 -0.134 0.000 0.960 25 R CB -0.634 29.594 30.300 -0.120 0.000 0.856 25 R HN 0.488 nan 8.270 nan 0.000 0.436 26 A N 0.916 123.651 122.820 -0.142 0.000 1.902 26 A HA -0.136 4.182 4.320 -0.002 0.000 0.217 26 A C 2.163 179.668 177.584 -0.132 0.000 1.181 26 A CA 1.116 53.080 52.037 -0.121 0.000 0.623 26 A CB -0.495 18.435 19.000 -0.117 0.000 0.818 26 A HN 0.320 nan 8.150 nan 0.000 0.443 27 L N -1.106 120.000 121.223 -0.194 0.000 2.093 27 L HA -0.159 4.179 4.340 -0.002 0.000 0.208 27 L C 2.788 179.582 176.870 -0.128 0.000 1.085 27 L CA 1.678 56.397 54.840 -0.201 0.000 0.755 27 L CB -0.385 41.482 42.059 -0.320 0.000 0.904 27 L HN 0.504 nan 8.230 nan 0.000 0.435 28 R N 0.604 121.034 120.500 -0.117 0.000 2.073 28 R HA -0.154 4.184 4.340 -0.002 0.000 0.234 28 R C 2.302 178.565 176.300 -0.063 0.000 1.134 28 R CA 1.310 57.362 56.100 -0.080 0.000 0.952 28 R CB -0.264 29.990 30.300 -0.077 0.000 0.850 28 R HN 0.284 nan 8.270 nan 0.000 0.433 29 L N 0.854 122.037 121.223 -0.066 0.000 2.187 29 L HA -0.145 4.193 4.340 -0.002 0.000 0.213 29 L C 2.274 179.120 176.870 -0.040 0.000 1.100 29 L CA 1.884 56.694 54.840 -0.050 0.000 0.765 29 L CB -0.559 41.469 42.059 -0.051 0.000 0.904 29 L HN 0.494 nan 8.230 nan 0.000 0.437 30 T N -4.018 110.510 114.554 -0.044 0.000 3.129 30 T HA 0.210 4.559 4.350 -0.002 0.000 0.251 30 T C 1.354 176.040 174.700 -0.024 0.000 1.117 30 T CA 0.505 62.587 62.100 -0.030 0.000 1.034 30 T CB 0.489 69.341 68.868 -0.027 0.000 0.968 30 T HN 0.495 nan 8.240 nan 0.000 0.526 31 G N 1.216 109.998 108.800 -0.029 0.000 2.176 31 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.232 31 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.232 31 G C 0.189 175.077 174.900 -0.020 0.000 0.986 31 G CA -0.423 44.664 45.100 -0.021 0.000 0.643 31 G HN 0.583 nan 8.290 nan 0.000 0.522 32 R N 0.194 120.675 120.500 -0.031 0.000 2.582 32 R HA 0.474 4.813 4.340 -0.002 0.000 0.271 32 R C 0.395 176.678 176.300 -0.028 0.000 1.078 32 R CA -0.313 55.770 56.100 -0.028 0.000 1.127 32 R CB 0.517 30.789 30.300 -0.046 0.000 1.038 32 R HN 0.287 nan 8.270 nan 0.000 0.500 33 R N 0.945 121.438 120.500 -0.011 0.000 2.255 33 R HA 0.277 4.616 4.340 -0.002 0.000 0.326 33 R C -0.549 175.751 176.300 0.000 0.000 0.986 33 R CA -0.589 55.511 56.100 -0.001 0.000 0.847 33 R CB 1.522 31.834 30.300 0.020 0.000 1.111 33 R HN 0.244 nan 8.270 nan 0.000 0.452 34 V N 5.364 125.272 119.914 -0.009 0.000 2.432 34 V HA 0.217 4.335 4.120 -0.002 0.000 0.271 34 V C 0.339 176.459 176.094 0.043 0.000 1.046 34 V CA -0.125 62.170 62.300 -0.008 0.000 0.945 34 V CB 1.119 32.916 31.823 -0.043 0.000 0.992 34 V HN 0.632 nan 8.190 nan 0.000 0.471 35 M N 6.056 125.693 119.600 0.061 0.000 2.336 35 M HA 0.529 5.007 4.480 -0.002 0.000 0.342 35 M C -0.840 175.522 176.300 0.103 0.000 1.128 35 M CA -0.777 54.612 55.300 0.148 0.000 1.016 35 M CB 1.519 34.173 32.600 0.091 0.000 1.665 35 M HN 0.501 nan 8.290 nan 0.000 0.445 36 L N 4.022 125.344 121.223 0.165 0.000 2.333 36 L HA 0.651 4.990 4.340 -0.002 0.000 0.280 36 L C -1.299 175.624 176.870 0.087 0.000 1.004 36 L CA -0.430 54.466 54.840 0.093 0.000 0.820 36 L CB 1.672 43.768 42.059 0.063 0.000 1.247 36 L HN 0.457 nan 8.230 nan 0.000 0.416 37 V N 7.053 126.978 119.914 0.018 0.000 2.305 37 V HA 0.442 4.561 4.120 -0.002 0.000 0.275 37 V C -2.269 173.804 176.094 -0.034 0.000 1.020 37 V CA -1.306 60.972 62.300 -0.037 0.000 0.811 37 V CB 1.224 33.017 31.823 -0.050 0.000 1.031 37 V HN 0.712 nan 8.190 nan 0.000 0.439 38 P HA 0.410 nan 4.420 nan 0.000 0.282 38 P C -0.140 177.204 177.300 0.074 0.000 1.262 38 P CA 0.160 63.276 63.100 0.026 0.000 0.773 38 P CB 1.057 32.801 31.700 0.074 0.000 0.879 39 T N -0.423 114.184 114.554 0.088 0.000 2.838 39 T HA 0.574 4.923 4.350 -0.002 0.000 0.292 39 T C 0.154 174.892 174.700 0.062 0.000 1.113 39 T CA -0.812 61.328 62.100 0.067 0.000 1.008 39 T CB 1.108 69.923 68.868 -0.089 0.000 1.259 39 T HN 0.149 nan 8.240 nan 0.000 0.520 40 M N 1.327 120.947 119.600 0.033 0.000 2.685 40 M HA 0.402 4.880 4.480 -0.002 0.000 0.355 40 M C 1.014 177.307 176.300 -0.011 0.000 1.197 40 M CA -0.036 55.284 55.300 0.032 0.000 0.947 40 M CB 0.108 32.750 32.600 0.070 0.000 1.346 40 M HN 1.273 nan 8.290 nan 0.000 0.516 41 G N 1.286 110.030 108.800 -0.092 0.000 2.693 41 G HA2 -0.061 3.897 3.960 -0.002 0.000 0.226 41 G HA3 -0.061 3.897 3.960 -0.002 0.000 0.226 41 G C 0.165 174.987 174.900 -0.131 0.000 1.354 41 G CA -0.180 44.854 45.100 -0.110 0.000 0.873 41 G HN 1.128 nan 8.290 nan 0.000 0.562 42 A N -1.842 120.943 122.820 -0.057 0.000 2.466 42 A HA -0.022 4.296 4.320 -0.002 0.000 0.295 42 A C 0.753 178.322 177.584 -0.026 0.000 1.465 42 A CA 1.817 53.859 52.037 0.008 0.000 0.744 42 A CB -1.982 17.070 19.000 0.087 0.000 1.098 42 A HN 1.851 nan 8.150 nan 0.000 0.402 43 L N 1.004 122.147 121.223 -0.132 0.000 2.426 43 L HA 0.604 4.942 4.340 -0.002 0.000 0.271 43 L C 0.847 177.804 176.870 0.144 0.000 1.169 43 L CA -0.056 54.675 54.840 -0.182 0.000 0.836 43 L CB 0.460 42.394 42.059 -0.207 0.000 1.112 43 L HN 0.834 nan 8.230 nan 0.000 0.465 44 H N -1.276 118.063 119.070 0.448 0.000 2.906 44 H HA 0.346 4.901 4.556 -0.002 0.000 0.337 44 H C 0.253 175.681 175.328 0.166 0.000 1.257 44 H CA -0.940 55.239 56.048 0.220 0.000 1.192 44 H CB 0.519 30.375 29.762 0.156 0.000 1.912 44 H HN 0.330 nan 8.280 nan 0.000 0.573 45 E N 0.558 120.962 120.200 0.341 0.000 2.187 45 E HA -0.171 4.178 4.350 -0.002 0.000 0.199 45 E C 2.073 178.799 176.600 0.210 0.000 1.004 45 E CA 1.587 58.114 56.400 0.211 0.000 0.813 45 E CB -0.692 29.091 29.700 0.137 0.000 0.736 45 E HN 0.870 nan 8.360 nan 0.000 0.468 46 G N 0.144 109.195 108.800 0.418 0.000 2.459 46 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.217 46 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.217 46 G C 1.262 176.124 174.900 -0.065 0.000 1.183 46 G CA 1.306 46.503 45.100 0.162 0.000 0.776 46 G HN 0.398 nan 8.290 nan 0.000 0.552 47 H N 0.222 119.218 119.070 -0.123 0.000 2.387 47 H HA 0.061 4.615 4.556 -0.002 0.000 0.299 47 H C 2.599 177.895 175.328 -0.053 0.000 1.090 47 H CA 1.106 57.081 56.048 -0.122 0.000 1.332 47 H CB -0.146 29.486 29.762 -0.217 0.000 1.386 47 H HN 0.241 nan 8.280 nan 0.000 0.516 48 L N 0.019 121.298 121.223 0.094 0.000 2.191 48 L HA -0.137 4.202 4.340 -0.002 0.000 0.212 48 L C 2.689 179.574 176.870 0.026 0.000 1.103 48 L CA 0.691 55.562 54.840 0.051 0.000 0.769 48 L CB -0.473 41.620 42.059 0.056 0.000 0.908 48 L HN 0.372 nan 8.230 nan 0.000 0.438 49 A N 0.211 123.054 122.820 0.038 0.000 1.969 49 A HA -0.101 4.217 4.320 -0.002 0.000 0.218 49 A C 2.261 179.850 177.584 0.009 0.000 1.169 49 A CA 1.085 53.140 52.037 0.029 0.000 0.635 49 A CB -0.455 18.575 19.000 0.050 0.000 0.810 49 A HN 0.343 nan 8.150 nan 0.000 0.445 50 L N -0.744 120.488 121.223 0.014 0.000 2.056 50 L HA -0.139 4.199 4.340 -0.002 0.000 0.207 50 L C 2.522 179.294 176.870 -0.163 0.000 1.078 50 L CA 0.985 55.818 54.840 -0.012 0.000 0.749 50 L CB -0.661 41.422 42.059 0.041 0.000 0.901 50 L HN 0.230 nan 8.230 nan 0.000 0.433 51 V N 0.161 120.010 119.914 -0.108 0.000 2.332 51 V HA -0.300 3.818 4.120 -0.002 0.000 0.248 51 V C 2.638 178.627 176.094 -0.175 0.000 1.055 51 V CA 1.867 64.080 62.300 -0.145 0.000 1.038 51 V CB -0.564 31.221 31.823 -0.062 0.000 0.651 51 V HN 0.430 nan 8.190 nan 0.000 0.450 52 R N -0.100 120.335 120.500 -0.110 0.000 2.092 52 R HA -0.040 4.299 4.340 -0.002 0.000 0.231 52 R C 2.407 178.637 176.300 -0.118 0.000 1.119 52 R CA 1.282 57.330 56.100 -0.087 0.000 0.970 52 R CB -0.559 29.721 30.300 -0.034 0.000 0.864 52 R HN 0.533 nan 8.270 nan 0.000 0.440 53 A N 1.400 124.134 122.820 -0.144 0.000 1.902 53 A HA -0.121 4.197 4.320 -0.002 0.000 0.217 53 A C 2.374 179.739 177.584 -0.365 0.000 1.181 53 A CA 1.729 53.695 52.037 -0.119 0.000 0.623 53 A CB -0.670 18.347 19.000 0.027 0.000 0.818 53 A HN 0.385 nan 8.150 nan 0.000 0.443 54 A N -0.378 121.944 122.820 -0.830 0.000 1.898 54 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 54 A C 2.142 179.524 177.584 -0.336 0.000 1.181 54 A CA 1.926 53.364 52.037 -0.998 0.000 0.620 54 A CB -0.457 17.924 19.000 -1.032 0.000 0.819 54 A HN 0.534 nan 8.150 nan 0.000 0.442 55 K N 0.228 120.490 120.400 -0.229 0.000 2.097 55 K HA -0.185 4.133 4.320 -0.002 0.000 0.206 55 K C 2.107 178.673 176.600 -0.057 0.000 1.049 55 K CA 1.537 57.761 56.287 -0.105 0.000 0.933 55 K CB -0.178 32.275 32.500 -0.078 0.000 0.717 55 K HN 0.600 nan 8.250 nan 0.000 0.442 56 R N 0.307 120.775 120.500 -0.053 0.000 2.339 56 R HA 0.042 4.381 4.340 -0.002 0.000 0.199 56 R C -0.288 176.021 176.300 0.016 0.000 1.018 56 R CA 0.120 56.214 56.100 -0.009 0.000 1.036 56 R CB -0.046 30.255 30.300 0.002 0.000 0.899 56 R HN -0.112 nan 8.270 nan 0.000 0.473 57 V N 3.732 123.660 119.914 0.023 0.000 2.455 57 V HA 0.177 4.296 4.120 -0.002 0.000 0.273 57 V C -1.982 174.134 176.094 0.036 0.000 1.045 57 V CA -1.862 60.472 62.300 0.057 0.000 0.976 57 V CB 1.095 32.984 31.823 0.109 0.000 0.993 57 V HN 0.184 nan 8.190 nan 0.000 0.475 58 P HA 0.071 nan 4.420 nan 0.000 0.261 58 P C 0.916 178.230 177.300 0.024 0.000 1.173 58 P CA 1.435 64.550 63.100 0.025 0.000 0.760 58 P CB 0.398 32.112 31.700 0.024 0.000 0.783 59 G N 2.030 110.842 108.800 0.020 0.000 2.225 59 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.267 59 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.267 59 G C 0.292 175.202 174.900 0.016 0.000 1.024 59 G CA 0.355 45.466 45.100 0.018 0.000 0.784 59 G HN 0.774 nan 8.290 nan 0.000 0.507 60 S N -1.713 113.998 115.700 0.019 0.000 2.646 60 S HA 0.765 5.233 4.470 -0.002 0.000 0.276 60 S C -0.009 174.599 174.600 0.014 0.000 1.222 60 S CA -0.196 58.013 58.200 0.015 0.000 1.014 60 S CB 2.784 65.995 63.200 0.018 0.000 0.991 60 S HN 1.553 nan 8.310 nan 0.000 0.533 61 V N 2.634 122.550 119.914 0.004 0.000 2.487 61 V HA 0.608 4.727 4.120 -0.002 0.000 0.298 61 V C -0.956 175.142 176.094 0.007 0.000 1.028 61 V CA -0.682 61.626 62.300 0.014 0.000 0.860 61 V CB 1.629 33.433 31.823 -0.032 0.000 0.991 61 V HN 0.905 nan 8.190 nan 0.000 0.427 62 V N 7.329 127.253 119.914 0.017 0.000 2.407 62 V HA 0.455 4.573 4.120 -0.002 0.000 0.278 62 V C -0.072 176.041 176.094 0.031 0.000 1.037 62 V CA -0.411 61.886 62.300 -0.005 0.000 0.900 62 V CB 1.584 33.379 31.823 -0.046 0.000 0.983 62 V HN 0.661 nan 8.190 nan 0.000 0.459 63 V N 5.999 125.931 119.914 0.030 0.000 2.384 63 V HA 0.429 4.548 4.120 -0.002 0.000 0.287 63 V C -0.168 175.965 176.094 0.065 0.000 1.020 63 V CA -0.500 61.840 62.300 0.066 0.000 0.850 63 V CB 1.842 33.696 31.823 0.051 0.000 0.987 63 V HN 0.607 nan 8.190 nan 0.000 0.436 64 V N 4.807 124.773 119.914 0.085 0.000 2.357 64 V HA 0.473 4.592 4.120 -0.002 0.000 0.284 64 V C 0.293 176.460 176.094 0.122 0.000 1.018 64 V CA -0.403 61.938 62.300 0.068 0.000 0.841 64 V CB 2.056 33.896 31.823 0.029 0.000 0.991 64 V HN 0.982 nan 8.190 nan 0.000 0.437 65 S N 5.922 121.703 115.700 0.135 0.000 2.541 65 S HA 0.794 5.263 4.470 -0.002 0.000 0.283 65 S C -0.658 173.993 174.600 0.086 0.000 1.196 65 S CA -0.649 57.650 58.200 0.164 0.000 1.062 65 S CB 1.480 64.823 63.200 0.239 0.000 1.009 65 S HN 0.506 nan 8.310 nan 0.000 0.502 66 I N 3.011 123.612 120.570 0.052 0.000 2.439 66 I HA 0.519 4.688 4.170 -0.002 0.000 0.285 66 I C -1.449 174.738 176.117 0.117 0.000 1.021 66 I CA -0.466 60.862 61.300 0.046 0.000 1.091 66 I CB 1.475 39.480 38.000 0.009 0.000 1.242 66 I HN 0.714 nan 8.210 nan 0.000 0.439 67 F N 7.189 127.112 119.950 -0.045 0.000 2.839 67 F HA 0.365 4.891 4.527 -0.002 0.000 0.344 67 F C -1.211 174.613 175.800 0.040 0.000 1.242 67 F CA -0.736 57.241 58.000 -0.039 0.000 1.091 67 F CB 1.196 40.149 39.000 -0.079 0.000 1.374 67 F HN -0.003 nan 8.300 nan 0.000 0.553 68 V N 5.392 125.007 119.914 -0.499 0.000 2.370 68 V HA 0.100 4.218 4.120 -0.002 0.000 0.257 68 V C 0.245 175.900 176.094 -0.732 0.000 1.064 68 V CA -0.390 61.692 62.300 -0.364 0.000 0.975 68 V CB 0.294 32.051 31.823 -0.110 0.000 1.067 68 V HN 0.664 nan 8.190 nan 0.000 0.485 69 N N 7.754 126.114 118.700 -0.567 0.000 2.406 69 N HA 0.176 4.914 4.740 -0.002 0.000 0.265 69 N C -1.459 174.016 175.510 -0.059 0.000 1.203 69 N CA -1.479 51.357 53.050 -0.357 0.000 0.945 69 N CB 1.360 39.850 38.487 0.005 0.000 1.165 69 N HN 0.238 nan 8.380 nan 0.000 0.485 70 P HA -0.173 nan 4.420 nan 0.000 0.216 70 P C 1.449 178.779 177.300 0.049 0.000 1.150 70 P CA 1.125 64.266 63.100 0.068 0.000 0.837 70 P CB 0.097 31.810 31.700 0.022 0.000 0.786 71 M N -0.137 119.446 119.600 -0.030 0.000 2.358 71 M HA -0.191 4.288 4.480 -0.002 0.000 0.264 71 M C 1.546 177.820 176.300 -0.042 0.000 1.064 71 M CA 1.625 56.885 55.300 -0.067 0.000 1.093 71 M CB -0.308 32.223 32.600 -0.115 0.000 1.401 71 M HN -0.016 nan 8.290 nan 0.000 0.440 72 Q N -1.183 118.571 119.800 -0.077 0.000 2.204 72 Q HA 0.185 4.523 4.340 -0.002 0.000 0.209 72 Q C -0.335 175.615 176.000 -0.083 0.000 0.861 72 Q CA -0.241 55.460 55.803 -0.171 0.000 0.971 72 Q CB 0.113 28.621 28.738 -0.384 0.000 1.095 72 Q HN 0.371 nan 8.270 nan 0.000 0.486 84 R N 1.625 122.145 120.500 0.032 0.000 3.039 84 R HA 0.503 4.841 4.340 -0.002 0.000 0.264 84 R C -1.271 175.035 176.300 0.011 0.000 1.708 84 R CA -0.366 55.743 56.100 0.016 0.000 1.134 84 R CB 0.504 30.809 30.300 0.009 0.000 1.386 84 R HN 0.457 nan 8.270 nan 0.000 0.477 85 T N 1.626 116.185 114.554 0.008 0.000 3.401 85 T HA 0.287 4.636 4.350 -0.002 0.000 0.341 85 T C -2.256 172.443 174.700 -0.002 0.000 1.674 85 T CA -1.711 60.392 62.100 0.004 0.000 1.600 85 T CB 1.368 70.241 68.868 0.008 0.000 0.974 85 T HN 0.195 nan 8.240 nan 0.000 0.672 86 P HA -0.175 nan 4.420 nan 0.000 0.214 86 P C 1.268 178.565 177.300 -0.006 0.000 1.169 86 P CA 1.373 64.471 63.100 -0.003 0.000 0.908 86 P CB 0.156 31.857 31.700 0.001 0.000 0.791 87 D N -0.947 119.450 120.400 -0.004 0.000 2.117 87 D HA -0.170 4.468 4.640 -0.002 0.000 0.197 87 D C 1.737 178.034 176.300 -0.006 0.000 0.987 87 D CA 1.345 55.342 54.000 -0.006 0.000 0.829 87 D CB -0.988 39.809 40.800 -0.005 0.000 0.961 87 D HN 0.265 nan 8.370 nan 0.000 0.460 88 D N 0.733 121.132 120.400 -0.003 0.000 2.117 88 D HA -0.157 4.482 4.640 -0.002 0.000 0.197 88 D C 1.410 177.708 176.300 -0.003 0.000 0.987 88 D CA 1.203 55.203 54.000 0.000 0.000 0.829 88 D CB 0.119 40.922 40.800 0.005 0.000 0.961 88 D HN -0.102 nan 8.370 nan 0.000 0.460 89 D N 0.021 120.415 120.400 -0.011 0.000 2.088 89 D HA -0.143 4.495 4.640 -0.002 0.000 0.191 89 D C 2.348 178.636 176.300 -0.019 0.000 0.992 89 D CA 0.804 54.790 54.000 -0.024 0.000 0.831 89 D CB -0.536 40.242 40.800 -0.036 0.000 0.973 89 D HN 0.292 nan 8.370 nan 0.000 0.447 90 L N 0.737 121.951 121.223 -0.014 0.000 2.043 90 L HA -0.213 4.125 4.340 -0.002 0.000 0.212 90 L C 2.587 179.451 176.870 -0.011 0.000 1.075 90 L CA 1.287 56.120 54.840 -0.012 0.000 0.752 90 L CB -0.573 41.478 42.059 -0.012 0.000 0.891 90 L HN -0.009 nan 8.230 nan 0.000 0.432 91 A N -0.332 122.482 122.820 -0.009 0.000 1.908 91 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 91 A C 2.220 179.802 177.584 -0.004 0.000 1.181 91 A CA 1.717 53.749 52.037 -0.008 0.000 0.627 91 A CB -0.496 18.501 19.000 -0.005 0.000 0.818 91 A HN 0.525 nan 8.150 nan 0.000 0.445 92 Q N -0.523 119.276 119.800 -0.002 0.000 2.119 92 Q HA -0.057 4.281 4.340 -0.002 0.000 0.201 92 Q C 2.074 178.074 176.000 0.000 0.000 0.972 92 Q CA 1.268 57.073 55.803 0.003 0.000 0.847 92 Q CB -0.311 28.432 28.738 0.008 0.000 0.903 92 Q HN 0.693 nan 8.270 nan 0.000 0.433 93 L N 0.027 121.247 121.223 -0.005 0.000 2.093 93 L HA -0.137 4.201 4.340 -0.002 0.000 0.208 93 L C 2.571 179.439 176.870 -0.002 0.000 1.085 93 L CA 0.924 55.762 54.840 -0.004 0.000 0.755 93 L CB -0.380 41.677 42.059 -0.003 0.000 0.904 93 L HN 0.166 nan 8.230 nan 0.000 0.435 94 R N 0.169 120.666 120.500 -0.005 0.000 2.083 94 R HA -0.172 4.166 4.340 -0.002 0.000 0.237 94 R C 2.393 178.689 176.300 -0.006 0.000 1.137 94 R CA 1.542 57.637 56.100 -0.008 0.000 0.951 94 R CB -0.411 29.881 30.300 -0.014 0.000 0.851 94 R HN 0.356 nan 8.270 nan 0.000 0.434 95 A N 0.914 123.732 122.820 -0.004 0.000 2.019 95 A HA -0.142 4.177 4.320 -0.002 0.000 0.219 95 A C 1.592 179.175 177.584 -0.000 0.000 1.164 95 A CA 1.300 53.336 52.037 -0.002 0.000 0.644 95 A CB -0.137 18.864 19.000 0.002 0.000 0.805 95 A HN 0.214 nan 8.150 nan 0.000 0.449 96 E N -1.319 118.881 120.200 -0.001 0.000 2.478 96 E HA 0.161 4.509 4.350 -0.002 0.000 0.194 96 E C 1.211 177.809 176.600 -0.004 0.000 1.045 96 E CA 0.664 57.062 56.400 -0.003 0.000 0.868 96 E CB -0.173 29.523 29.700 -0.006 0.000 0.885 96 E HN 0.794 nan 8.360 nan 0.000 0.505 97 G N 1.261 110.061 108.800 -0.000 0.000 2.137 97 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.237 97 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.237 97 G C 0.402 175.310 174.900 0.014 0.000 1.002 97 G CA 0.341 45.444 45.100 0.005 0.000 0.702 97 G HN 0.164 nan 8.290 nan 0.000 0.515 98 V N 0.213 120.135 119.914 0.012 0.000 2.572 98 V HA 0.224 4.342 4.120 -0.002 0.000 0.291 98 V C 1.416 177.543 176.094 0.054 0.000 1.039 98 V CA 0.905 63.220 62.300 0.026 0.000 1.055 98 V CB 1.417 33.250 31.823 0.017 0.000 0.969 98 V HN 0.509 nan 8.190 nan 0.000 0.482 99 E N 3.677 123.938 120.200 0.101 0.000 2.415 99 E HA 0.291 4.639 4.350 -0.002 0.000 0.197 99 E C -0.144 176.593 176.600 0.229 0.000 1.007 99 E CA 0.416 56.917 56.400 0.168 0.000 0.890 99 E CB 0.530 30.406 29.700 0.294 0.000 0.891 99 E HN 0.598 nan 8.360 nan 0.000 0.496 100 I N 0.687 121.376 120.570 0.198 0.000 2.569 100 I HA 0.429 4.598 4.170 -0.002 0.000 0.290 100 I C -1.101 175.121 176.117 0.175 0.000 1.088 100 I CA -0.936 60.507 61.300 0.237 0.000 1.047 100 I CB 2.129 40.308 38.000 0.297 0.000 1.237 100 I HN -0.153 nan 8.210 nan 0.000 0.421 101 A N 5.878 128.798 122.820 0.167 0.000 2.330 101 A HA 0.734 5.053 4.320 -0.002 0.000 0.313 101 A C -1.433 176.320 177.584 0.281 0.000 1.124 101 A CA -0.354 51.779 52.037 0.160 0.000 0.774 101 A CB 1.149 20.192 19.000 0.073 0.000 1.198 101 A HN 0.521 nan 8.150 nan 0.000 0.465 102 F N 3.585 123.598 119.950 0.104 0.000 2.402 102 F HA 0.584 5.110 4.527 -0.002 0.000 0.355 102 F C 0.411 176.263 175.800 0.086 0.000 1.123 102 F CA -0.759 57.309 58.000 0.114 0.000 1.021 102 F CB 1.780 40.830 39.000 0.084 0.000 1.160 102 F HN 0.468 nan 8.300 nan 0.000 0.451 103 T N 5.556 120.030 114.554 -0.133 0.000 3.401 103 T HA 0.426 4.775 4.350 -0.002 0.000 0.341 103 T C -2.934 171.607 174.700 -0.265 0.000 1.674 103 T CA -1.670 60.318 62.100 -0.187 0.000 1.600 103 T CB 0.440 69.294 68.868 -0.022 0.000 0.974 103 T HN 0.387 nan 8.240 nan 0.000 0.672 104 P HA 0.285 nan 4.420 nan 0.000 0.276 104 P C 0.278 177.501 177.300 -0.128 0.000 1.252 104 P CA -0.083 62.765 63.100 -0.420 0.000 0.802 104 P CB 1.034 32.270 31.700 -0.774 0.000 1.035 105 T N -2.569 111.964 114.554 -0.035 0.000 2.874 105 T HA 0.176 4.524 4.350 -0.002 0.000 0.281 105 T C 1.400 176.210 174.700 0.183 0.000 0.994 105 T CA -0.273 61.892 62.100 0.108 0.000 1.015 105 T CB -0.334 68.582 68.868 0.080 0.000 1.028 105 T HN 0.312 nan 8.240 nan 0.000 0.523 106 T N 1.302 116.069 114.554 0.354 0.000 2.803 106 T HA -0.072 4.277 4.350 -0.002 0.000 0.269 106 T C 2.313 177.169 174.700 0.260 0.000 1.052 106 T CA 1.431 63.802 62.100 0.452 0.000 1.136 106 T CB -0.763 68.321 68.868 0.360 0.000 0.864 106 T HN 0.804 nan 8.240 nan 0.000 0.467 107 A N 1.236 124.150 122.820 0.157 0.000 1.930 107 A HA 0.217 4.536 4.320 -0.002 0.000 0.217 107 A C 2.556 180.174 177.584 0.056 0.000 1.175 107 A CA 1.624 53.725 52.037 0.107 0.000 0.627 107 A CB -0.851 18.196 19.000 0.079 0.000 0.815 107 A HN 0.509 nan 8.150 nan 0.000 0.443 108 A N -1.649 121.177 122.820 0.010 0.000 2.119 108 A HA 0.118 4.437 4.320 -0.002 0.000 0.216 108 A C 2.038 179.550 177.584 -0.120 0.000 1.152 108 A CA 1.392 53.408 52.037 -0.036 0.000 0.708 108 A CB -0.280 18.703 19.000 -0.028 0.000 0.805 108 A HN 0.418 nan 8.150 nan 0.000 0.460 109 M N -2.177 117.290 119.600 -0.221 0.000 2.447 109 M HA 0.171 4.650 4.480 -0.002 0.000 0.266 109 M C -0.081 175.907 176.300 -0.519 0.000 1.120 109 M CA 1.054 56.068 55.300 -0.477 0.000 1.166 109 M CB -0.510 31.569 32.600 -0.868 0.000 1.349 109 M HN 0.456 nan 8.290 nan 0.000 0.463 110 Y N 0.642 120.961 120.300 0.032 0.000 2.553 110 Y HA 0.262 4.811 4.550 -0.002 0.000 0.369 110 Y C -1.450 174.476 175.900 0.044 0.000 0.964 110 Y CA -1.669 56.463 58.100 0.054 0.000 1.156 110 Y CB -0.085 38.430 38.460 0.092 0.000 1.218 110 Y HN 0.139 nan 8.280 nan 0.000 0.630 111 P HA -0.151 nan 4.420 nan 0.000 0.223 111 P C 0.070 177.424 177.300 0.090 0.000 1.144 111 P CA 1.558 64.708 63.100 0.084 0.000 0.783 111 P CB 0.502 32.227 31.700 0.041 0.000 0.771 112 D N -0.796 119.670 120.400 0.110 0.000 2.571 112 D HA 0.254 4.893 4.640 -0.002 0.000 0.239 112 D C 1.177 177.537 176.300 0.100 0.000 1.267 112 D CA 0.260 54.313 54.000 0.088 0.000 0.823 112 D CB 1.046 41.887 40.800 0.069 0.000 1.056 112 D HN 0.099 nan 8.370 nan 0.000 0.494 113 G N 1.510 110.391 108.800 0.135 0.000 2.645 113 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.246 113 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.246 113 G C -0.144 174.810 174.900 0.090 0.000 1.322 113 G CA -0.699 44.455 45.100 0.090 0.000 0.898 113 G HN 0.279 nan 8.290 nan 0.000 0.573 114 L N 1.533 122.751 121.223 -0.009 0.000 2.375 114 L HA 0.378 4.717 4.340 -0.002 0.000 0.276 114 L C 1.699 178.594 176.870 0.042 0.000 1.162 114 L CA -0.187 54.647 54.840 -0.010 0.000 0.991 114 L CB 0.385 42.394 42.059 -0.085 0.000 1.315 114 L HN 0.688 nan 8.230 nan 0.000 0.431 115 R N 1.129 121.679 120.500 0.083 0.000 1.799 115 R HA 0.209 4.548 4.340 -0.002 0.000 0.150 115 R C 0.198 176.535 176.300 0.062 0.000 1.953 115 R CA -0.015 56.123 56.100 0.062 0.000 1.598 115 R CB 0.220 30.558 30.300 0.063 0.000 1.119 115 R HN 0.365 nan 8.270 nan 0.000 0.479 116 T N 1.714 116.306 114.554 0.064 0.000 2.834 116 T HA 0.215 4.563 4.350 -0.002 0.000 0.298 116 T C -0.083 174.667 174.700 0.084 0.000 0.966 116 T CA -0.027 62.105 62.100 0.054 0.000 1.141 116 T CB 1.082 69.970 68.868 0.032 0.000 0.905 116 T HN 0.599 nan 8.240 nan 0.000 0.535 117 T N -0.808 113.794 114.554 0.081 0.000 2.804 117 T HA 0.677 5.026 4.350 -0.002 0.000 0.290 117 T C -0.592 174.177 174.700 0.115 0.000 1.099 117 T CA -0.861 61.304 62.100 0.107 0.000 1.011 117 T CB 0.979 69.902 68.868 0.093 0.000 1.291 117 T HN 0.259 nan 8.240 nan 0.000 0.523 118 V N 1.406 121.403 119.914 0.137 0.000 2.427 118 V HA 0.508 4.627 4.120 -0.002 0.000 0.286 118 V C -0.111 176.054 176.094 0.117 0.000 1.034 118 V CA -0.636 61.769 62.300 0.174 0.000 0.893 118 V CB 1.250 33.191 31.823 0.197 0.000 0.982 118 V HN 0.953 nan 8.190 nan 0.000 0.452 119 Q N 5.534 125.405 119.800 0.117 0.000 2.372 119 Q HA 0.447 4.786 4.340 -0.002 0.000 0.259 119 Q C -2.441 173.579 176.000 0.033 0.000 0.993 119 Q CA -1.554 54.291 55.803 0.069 0.000 0.854 119 Q CB 1.646 30.423 28.738 0.065 0.000 1.231 119 Q HN 0.572 nan 8.270 nan 0.000 0.462 120 P HA 0.175 nan 4.420 nan 0.000 0.273 120 P C -0.113 177.159 177.300 -0.047 0.000 1.250 120 P CA -0.361 62.710 63.100 -0.047 0.000 0.793 120 P CB 0.579 32.261 31.700 -0.030 0.000 1.011 121 G N 0.919 109.668 108.800 -0.086 0.000 2.611 121 G HA2 0.182 4.141 3.960 -0.002 0.000 0.273 121 G HA3 0.182 4.141 3.960 -0.002 0.000 0.273 121 G C -1.409 173.460 174.900 -0.051 0.000 1.305 121 G CA -0.821 44.238 45.100 -0.068 0.000 1.010 121 G HN 0.359 nan 8.290 nan 0.000 0.509 122 P HA -0.142 nan 4.420 nan 0.000 0.218 122 P C 1.958 179.235 177.300 -0.037 0.000 1.146 122 P CA 0.514 63.597 63.100 -0.028 0.000 0.813 122 P CB 0.123 31.808 31.700 -0.026 0.000 0.778 123 L N 0.241 121.421 121.223 -0.071 0.000 2.187 123 L HA -0.070 4.268 4.340 -0.002 0.000 0.213 123 L C 2.298 179.117 176.870 -0.085 0.000 1.100 123 L CA 1.782 56.565 54.840 -0.095 0.000 0.765 123 L CB -1.405 40.566 42.059 -0.147 0.000 0.904 123 L HN -0.077 nan 8.230 nan 0.000 0.437 124 A N -0.840 121.945 122.820 -0.059 0.000 2.121 124 A HA 0.122 4.441 4.320 -0.002 0.000 0.218 124 A C 2.299 179.999 177.584 0.193 0.000 1.154 124 A CA 1.164 53.248 52.037 0.078 0.000 0.679 124 A CB -0.774 18.291 19.000 0.108 0.000 0.795 124 A HN 0.542 nan 8.150 nan 0.000 0.458 125 A N -0.504 122.369 122.820 0.088 0.000 2.178 125 A HA 0.217 4.536 4.320 -0.002 0.000 0.211 125 A C 0.826 178.448 177.584 0.063 0.000 1.157 125 A CA 0.098 52.181 52.037 0.078 0.000 0.780 125 A CB -0.005 19.019 19.000 0.040 0.000 0.828 125 A HN 0.600 nan 8.150 nan 0.000 0.476 126 E N -0.878 119.348 120.200 0.044 0.000 2.292 126 E HA 0.539 4.888 4.350 -0.002 0.000 0.258 126 E C 0.432 177.039 176.600 0.012 0.000 1.115 126 E CA -0.511 55.889 56.400 0.000 0.000 0.929 126 E CB 0.750 30.421 29.700 -0.048 0.000 1.161 126 E HN 0.225 nan 8.360 nan 0.000 0.453 127 L N -0.243 120.915 121.223 -0.108 0.000 4.830 127 L HA -0.446 3.893 4.340 -0.002 0.000 0.053 127 L C 1.801 178.731 176.870 0.102 0.000 3.209 127 L CA 1.438 56.141 54.840 -0.228 0.000 1.500 127 L CB -1.166 40.700 42.059 -0.321 0.000 2.957 127 L HN 0.612 nan 8.230 nan 0.000 0.877 128 E N 0.612 120.956 120.200 0.241 0.000 2.209 128 E HA -0.123 4.226 4.350 -0.002 0.000 0.196 128 E C 1.952 178.633 176.600 0.135 0.000 0.993 128 E CA 1.422 57.962 56.400 0.234 0.000 0.819 128 E CB -0.434 29.424 29.700 0.264 0.000 0.745 128 E HN 0.744 nan 8.360 nan 0.000 0.477 129 G N 0.546 109.488 108.800 0.236 0.000 2.484 129 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.218 129 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.218 129 G C 1.581 176.533 174.900 0.087 0.000 1.130 129 G CA 0.754 45.959 45.100 0.174 0.000 0.784 129 G HN 0.388 nan 8.290 nan 0.000 0.543 130 G N 1.665 110.511 108.800 0.076 0.000 2.484 130 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.215 130 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.215 130 G C 0.094 175.018 174.900 0.040 0.000 1.219 130 G CA 1.069 46.201 45.100 0.053 0.000 0.791 130 G HN 0.392 nan 8.290 nan 0.000 0.550 131 P HA 0.033 nan 4.420 nan 0.000 0.220 131 P C 0.513 177.806 177.300 -0.012 0.000 1.148 131 P CA 0.829 63.937 63.100 0.014 0.000 0.803 131 P CB 0.253 31.962 31.700 0.015 0.000 0.782 132 R N -0.811 119.674 120.500 -0.025 0.000 2.639 132 R HA 0.176 4.515 4.340 -0.002 0.000 0.273 132 R C -1.995 174.300 176.300 -0.009 0.000 1.732 132 R CA -1.241 54.833 56.100 -0.044 0.000 1.586 132 R CB 0.868 31.083 30.300 -0.143 0.000 1.263 132 R HN 0.117 nan 8.270 nan 0.000 0.615 133 P HA -0.200 nan 4.420 nan 0.000 0.220 133 P C 0.959 178.289 177.300 0.049 0.000 1.144 133 P CA 1.586 64.712 63.100 0.044 0.000 0.800 133 P CB 0.326 32.046 31.700 0.034 0.000 0.772 134 T N -6.218 108.356 114.554 0.033 0.000 3.054 134 T HA 0.074 4.422 4.350 -0.002 0.000 0.255 134 T C 1.639 176.343 174.700 0.006 0.000 1.035 134 T CA -0.024 62.093 62.100 0.028 0.000 0.941 134 T CB -0.944 67.935 68.868 0.018 0.000 1.026 134 T HN 0.040 nan 8.240 nan 0.000 0.533 135 H N 1.311 120.292 119.070 -0.147 0.000 2.290 135 H HA -0.004 4.551 4.556 -0.002 0.000 0.298 135 H C 1.361 176.539 175.328 -0.250 0.000 1.087 135 H CA 1.875 57.753 56.048 -0.284 0.000 1.291 135 H CB -0.725 28.729 29.762 -0.513 0.000 1.369 135 H HN 0.486 nan 8.280 nan 0.000 0.492 136 F N -0.076 119.779 119.950 -0.159 0.000 2.293 136 F HA -0.057 4.469 4.527 -0.002 0.000 0.300 136 F C 2.749 178.452 175.800 -0.162 0.000 1.086 136 F CA 0.411 58.278 58.000 -0.223 0.000 1.375 136 F CB -0.278 38.666 39.000 -0.094 0.000 1.045 136 F HN 0.352 nan 8.300 nan 0.000 0.516 137 A N 0.482 123.342 122.820 0.067 0.000 1.902 137 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 137 A C 2.510 180.107 177.584 0.020 0.000 1.181 137 A CA 1.791 53.855 52.037 0.046 0.000 0.623 137 A CB -1.513 17.512 19.000 0.043 0.000 0.818 137 A HN 0.393 nan 8.150 nan 0.000 0.443 138 G N -0.655 108.119 108.800 -0.042 0.000 2.402 138 G HA2 -0.076 3.882 3.960 -0.002 0.000 0.216 138 G HA3 -0.076 3.882 3.960 -0.002 0.000 0.216 138 G C 1.510 176.400 174.900 -0.017 0.000 1.162 138 G CA 1.179 46.260 45.100 -0.033 0.000 0.777 138 G HN 0.305 nan 8.290 nan 0.000 0.539 139 V N 1.102 120.939 119.914 -0.128 0.000 2.261 139 V HA -0.124 3.994 4.120 -0.002 0.000 0.246 139 V C 2.904 179.015 176.094 0.028 0.000 1.047 139 V CA 1.467 63.726 62.300 -0.068 0.000 1.015 139 V CB -0.443 31.314 31.823 -0.109 0.000 0.642 139 V HN 0.332 nan 8.190 nan 0.000 0.446 140 L N -0.471 120.766 121.223 0.025 0.000 2.141 140 L HA -0.143 4.195 4.340 -0.002 0.000 0.209 140 L C 2.589 179.516 176.870 0.095 0.000 1.094 140 L CA 1.769 56.627 54.840 0.030 0.000 0.763 140 L CB -1.129 40.925 42.059 -0.007 0.000 0.908 140 L HN 0.380 nan 8.230 nan 0.000 0.437 141 T N -0.501 114.126 114.554 0.121 0.000 2.708 141 T HA -0.179 4.170 4.350 -0.002 0.000 0.266 141 T C 1.931 176.742 174.700 0.185 0.000 1.037 141 T CA 1.364 63.566 62.100 0.170 0.000 1.146 141 T CB -0.213 68.777 68.868 0.203 0.000 0.865 141 T HN 0.114 nan 8.240 nan 0.000 0.435 142 V N 1.102 121.143 119.914 0.213 0.000 2.453 142 V HA -0.095 4.024 4.120 -0.002 0.000 0.247 142 V C 2.462 178.662 176.094 0.177 0.000 1.048 142 V CA 1.269 63.700 62.300 0.220 0.000 1.049 142 V CB -0.337 31.684 31.823 0.330 0.000 0.672 142 V HN 0.320 nan 8.190 nan 0.000 0.457 143 V N -0.041 119.979 119.914 0.177 0.000 2.358 143 V HA -0.202 3.916 4.120 -0.002 0.000 0.246 143 V C 2.412 178.601 176.094 0.159 0.000 1.047 143 V CA 2.104 64.524 62.300 0.200 0.000 1.035 143 V CB -0.567 31.376 31.823 0.201 0.000 0.658 143 V HN 0.591 nan 8.190 nan 0.000 0.452 144 L N 0.355 121.661 121.223 0.137 0.000 2.017 144 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 144 L C 2.371 179.298 176.870 0.094 0.000 1.073 144 L CA 2.024 56.944 54.840 0.133 0.000 0.745 144 L CB -0.744 41.417 42.059 0.170 0.000 0.894 144 L HN 0.212 nan 8.230 nan 0.000 0.432 145 K N -0.683 119.763 120.400 0.077 0.000 2.057 145 K HA -0.144 4.174 4.320 -0.002 0.000 0.207 145 K C 2.087 178.708 176.600 0.035 0.000 1.049 145 K CA 1.775 58.077 56.287 0.026 0.000 0.931 145 K CB -0.366 32.115 32.500 -0.033 0.000 0.714 145 K HN 0.336 nan 8.250 nan 0.000 0.440 146 L N 0.798 122.069 121.223 0.080 0.000 2.083 146 L HA -0.181 4.157 4.340 -0.002 0.000 0.209 146 L C 2.256 179.165 176.870 0.065 0.000 1.083 146 L CA 0.983 55.887 54.840 0.108 0.000 0.752 146 L CB -0.389 41.770 42.059 0.167 0.000 0.899 146 L HN 0.177 nan 8.230 nan 0.000 0.433 147 L N -0.866 120.403 121.223 0.076 0.000 2.083 147 L HA -0.200 4.138 4.340 -0.002 0.000 0.209 147 L C 2.758 179.637 176.870 0.016 0.000 1.083 147 L CA 0.921 55.795 54.840 0.056 0.000 0.752 147 L CB -0.437 41.671 42.059 0.081 0.000 0.899 147 L HN 0.340 nan 8.230 nan 0.000 0.433 148 Q N -0.332 119.473 119.800 0.009 0.000 2.187 148 Q HA -0.038 4.301 4.340 -0.002 0.000 0.199 148 Q C 2.275 178.241 176.000 -0.056 0.000 0.957 148 Q CA 1.258 57.049 55.803 -0.020 0.000 0.857 148 Q CB -0.020 28.708 28.738 -0.017 0.000 0.929 148 Q HN 0.550 nan 8.270 nan 0.000 0.453 149 I N -0.241 120.287 120.570 -0.070 0.000 2.193 149 I HA -0.196 3.972 4.170 -0.002 0.000 0.240 149 I C 2.047 178.052 176.117 -0.186 0.000 1.084 149 I CA 0.865 62.079 61.300 -0.144 0.000 1.365 149 I CB -0.054 37.837 38.000 -0.182 0.000 1.064 149 I HN -0.069 nan 8.210 nan 0.000 0.410 150 V N -0.581 119.242 119.914 -0.152 0.000 3.052 150 V HA -0.012 4.107 4.120 -0.002 0.000 0.254 150 V C 1.255 177.290 176.094 -0.098 0.000 1.100 150 V CA 0.224 62.435 62.300 -0.149 0.000 1.112 150 V CB -0.674 31.089 31.823 -0.100 0.000 0.738 150 V HN 0.473 nan 8.190 nan 0.000 0.469 151 R N 0.592 121.053 120.500 -0.064 0.000 3.188 151 R HA -0.161 4.178 4.340 -0.002 0.000 0.247 151 R C -2.238 174.041 176.300 -0.034 0.000 0.918 151 R CA 0.228 56.302 56.100 -0.044 0.000 0.629 151 R CB -1.030 29.235 30.300 -0.059 0.000 1.087 151 R HN 0.446 nan 8.270 nan 0.000 0.462 152 P HA 0.091 nan 4.420 nan 0.000 0.276 152 P C -0.315 176.989 177.300 0.007 0.000 1.252 152 P CA -0.272 62.829 63.100 0.001 0.000 0.802 152 P CB 0.708 32.425 31.700 0.028 0.000 1.035 153 D N 0.330 120.740 120.400 0.016 0.000 2.213 153 D HA 0.020 4.658 4.640 -0.002 0.000 0.205 153 D C 0.589 176.893 176.300 0.008 0.000 0.961 153 D CA 1.177 55.184 54.000 0.012 0.000 0.853 153 D CB 0.513 41.324 40.800 0.018 0.000 0.967 153 D HN 0.391 nan 8.370 nan 0.000 0.496 154 R N -0.089 120.430 120.500 0.033 0.000 2.698 154 R HA 0.571 4.910 4.340 -0.002 0.000 0.275 154 R C -1.341 174.948 176.300 -0.018 0.000 1.001 154 R CA -0.648 55.425 56.100 -0.046 0.000 0.896 154 R CB 3.206 33.451 30.300 -0.091 0.000 1.218 154 R HN -0.172 nan 8.270 nan 0.000 0.462 155 V N 3.275 123.082 119.914 -0.179 0.000 2.656 155 V HA 0.618 4.737 4.120 -0.002 0.000 0.307 155 V C -1.614 174.261 176.094 -0.365 0.000 1.051 155 V CA -0.660 61.579 62.300 -0.103 0.000 0.893 155 V CB 1.542 33.368 31.823 0.006 0.000 0.999 155 V HN 0.568 nan 8.190 nan 0.000 0.426 156 F N 6.647 126.422 119.950 -0.291 0.000 2.436 156 F HA 0.750 5.276 4.527 -0.002 0.000 0.340 156 F C -0.326 175.160 175.800 -0.523 0.000 1.113 156 F CA -0.739 57.115 58.000 -0.244 0.000 1.022 156 F CB 1.613 40.533 39.000 -0.132 0.000 1.128 156 F HN 0.340 nan 8.300 nan 0.000 0.466 157 F N 0.284 120.322 119.950 0.147 0.000 2.588 157 F HA 0.649 5.174 4.527 -0.003 0.000 0.310 157 F C 0.521 176.387 175.800 0.108 0.000 1.082 157 F CA -1.238 56.830 58.000 0.113 0.000 0.929 157 F CB 1.956 40.985 39.000 0.048 0.000 1.254 157 F HN 0.571 nan 8.300 nan 0.000 0.455 158 G N 0.756 109.737 108.800 0.302 0.000 2.444 158 G HA2 0.259 4.218 3.960 -0.002 0.000 0.268 158 G HA3 0.259 4.218 3.960 -0.002 0.000 0.268 158 G C 0.266 175.288 174.900 0.202 0.000 1.203 158 G CA -0.341 44.884 45.100 0.210 0.000 0.835 158 G HN 0.847 nan 8.290 nan 0.000 0.543 159 E N 0.492 120.803 120.200 0.186 0.000 2.418 159 E HA -0.082 4.267 4.350 -0.002 0.000 0.197 159 E C 2.115 178.859 176.600 0.240 0.000 1.026 159 E CA 0.177 56.715 56.400 0.229 0.000 0.862 159 E CB 0.183 30.023 29.700 0.233 0.000 0.799 159 E HN 0.570 nan 8.360 nan 0.000 0.518 160 K N 1.077 121.586 120.400 0.180 0.000 2.044 160 K HA -0.138 4.180 4.320 -0.002 0.000 0.210 160 K C 0.221 176.934 176.600 0.188 0.000 1.049 160 K CA 1.048 57.431 56.287 0.158 0.000 0.927 160 K CB 0.112 32.688 32.500 0.127 0.000 0.713 160 K HN 0.034 nan 8.250 nan 0.000 0.443 161 D N 0.434 120.950 120.400 0.194 0.000 2.639 161 D HA -0.021 4.618 4.640 -0.002 0.000 0.233 161 D C 0.310 176.717 176.300 0.179 0.000 1.161 161 D CA -0.056 54.066 54.000 0.203 0.000 1.003 161 D CB 0.332 41.253 40.800 0.202 0.000 1.034 161 D HN 0.191 nan 8.370 nan 0.000 0.514 162 Y N 1.820 122.171 120.300 0.085 0.000 2.181 162 Y HA -0.270 4.279 4.550 -0.002 0.000 0.288 162 Y C 2.485 178.376 175.900 -0.015 0.000 1.146 162 Y CA 1.868 59.992 58.100 0.039 0.000 1.164 162 Y CB 0.260 38.745 38.460 0.041 0.000 0.982 162 Y HN 0.236 nan 8.280 nan 0.000 0.515 163 Q N -0.093 119.759 119.800 0.087 0.000 2.084 163 Q HA -0.310 4.028 4.340 -0.002 0.000 0.202 163 Q C 2.407 178.194 176.000 -0.355 0.000 0.978 163 Q CA 1.960 57.697 55.803 -0.111 0.000 0.844 163 Q CB -0.249 28.493 28.738 0.006 0.000 0.898 163 Q HN 0.688 nan 8.270 nan 0.000 0.426 164 Q N -0.012 119.693 119.800 -0.157 0.000 2.061 164 Q HA -0.225 4.114 4.340 -0.002 0.000 0.204 164 Q C 2.148 177.928 176.000 -0.366 0.000 0.984 164 Q CA 1.640 57.331 55.803 -0.188 0.000 0.846 164 Q CB -0.237 28.574 28.738 0.122 0.000 0.902 164 Q HN 0.451 nan 8.270 nan 0.000 0.421 165 L N 0.209 121.230 121.223 -0.337 0.000 2.012 165 L HA -0.157 4.181 4.340 -0.002 0.000 0.210 165 L C 2.195 178.805 176.870 -0.433 0.000 1.073 165 L CA 1.595 56.197 54.840 -0.396 0.000 0.748 165 L CB -0.661 41.205 42.059 -0.321 0.000 0.891 165 L HN 0.160 nan 8.230 nan 0.000 0.431 166 V N -0.427 119.187 119.914 -0.500 0.000 2.407 166 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 166 V C 2.580 178.461 176.094 -0.354 0.000 1.055 166 V CA 1.918 63.970 62.300 -0.414 0.000 1.049 166 V CB -0.550 31.044 31.823 -0.382 0.000 0.662 166 V HN 0.449 nan 8.190 nan 0.000 0.455 167 L N -0.726 120.246 121.223 -0.418 0.000 2.141 167 L HA -0.141 4.198 4.340 -0.002 0.000 0.209 167 L C 2.382 179.047 176.870 -0.342 0.000 1.094 167 L CA 1.023 55.621 54.840 -0.403 0.000 0.763 167 L CB -0.403 41.322 42.059 -0.557 0.000 0.908 167 L HN 0.262 nan 8.230 nan 0.000 0.437 168 I N -0.231 120.113 120.570 -0.376 0.000 2.315 168 I HA -0.217 3.951 4.170 -0.002 0.000 0.248 168 I C 2.602 178.572 176.117 -0.244 0.000 1.117 168 I CA 1.371 62.464 61.300 -0.345 0.000 1.404 168 I CB -1.006 36.653 38.000 -0.568 0.000 1.071 168 I HN 0.277 nan 8.210 nan 0.000 0.419 169 R N 0.347 120.703 120.500 -0.240 0.000 2.120 169 R HA -0.155 4.184 4.340 -0.002 0.000 0.234 169 R C 2.208 178.403 176.300 -0.175 0.000 1.123 169 R CA 1.049 57.043 56.100 -0.177 0.000 0.975 169 R CB -0.175 30.023 30.300 -0.170 0.000 0.866 169 R HN 0.536 nan 8.270 nan 0.000 0.446 170 Q N 0.383 120.055 119.800 -0.212 0.000 2.079 170 Q HA -0.148 4.191 4.340 -0.002 0.000 0.200 170 Q C 2.192 178.027 176.000 -0.275 0.000 0.974 170 Q CA 1.002 56.675 55.803 -0.217 0.000 0.840 170 Q CB -0.169 28.434 28.738 -0.226 0.000 0.898 170 Q HN 0.189 nan 8.270 nan 0.000 0.430 171 L N 0.512 121.554 121.223 -0.302 0.000 1.990 171 L HA -0.195 4.143 4.340 -0.002 0.000 0.213 171 L C 2.187 178.884 176.870 -0.288 0.000 1.072 171 L CA 1.618 56.224 54.840 -0.390 0.000 0.755 171 L CB -0.627 41.283 42.059 -0.249 0.000 0.889 171 L HN -0.026 nan 8.230 nan 0.000 0.432 172 V N 0.096 119.921 119.914 -0.147 0.000 2.332 172 V HA -0.309 3.809 4.120 -0.002 0.000 0.248 172 V C 2.763 178.826 176.094 -0.052 0.000 1.055 172 V CA 1.764 64.029 62.300 -0.058 0.000 1.038 172 V CB -1.353 30.445 31.823 -0.041 0.000 0.651 172 V HN 0.659 nan 8.190 nan 0.000 0.450 173 A N 0.002 122.768 122.820 -0.091 0.000 1.855 173 A HA -0.212 4.107 4.320 -0.002 0.000 0.215 173 A C 1.977 179.528 177.584 -0.056 0.000 1.191 173 A CA 1.836 53.833 52.037 -0.066 0.000 0.613 173 A CB -0.688 18.264 19.000 -0.080 0.000 0.829 173 A HN 0.529 nan 8.150 nan 0.000 0.442 174 D N -0.637 119.682 120.400 -0.135 0.000 2.182 174 D HA -0.105 4.533 4.640 -0.002 0.000 0.201 174 D C 1.074 177.434 176.300 0.099 0.000 0.986 174 D CA 1.057 54.984 54.000 -0.122 0.000 0.847 174 D CB -0.341 40.266 40.800 -0.322 0.000 0.942 174 D HN 0.647 nan 8.370 nan 0.000 0.467 175 F N -0.395 119.542 119.950 -0.022 0.000 2.639 175 F HA 0.134 4.660 4.527 -0.002 0.000 0.302 175 F C 0.003 175.793 175.800 -0.016 0.000 1.097 175 F CA -0.735 57.255 58.000 -0.016 0.000 1.294 175 F CB -0.225 38.767 39.000 -0.013 0.000 1.027 175 F HN -0.206 nan 8.300 nan 0.000 0.550 176 N N 1.243 120.031 118.700 0.145 0.000 2.721 176 N HA -0.208 4.531 4.740 -0.002 0.000 0.249 176 N C -0.667 174.883 175.510 0.066 0.000 1.072 176 N CA 0.175 53.270 53.050 0.075 0.000 0.710 176 N CB -1.650 36.873 38.487 0.059 0.000 0.993 176 N HN 0.283 nan 8.380 nan 0.000 0.547 177 L N 0.021 121.291 121.223 0.078 0.000 2.455 177 L HA 0.101 4.439 4.340 -0.002 0.000 0.272 177 L C 0.892 177.780 176.870 0.029 0.000 1.174 177 L CA 0.055 54.932 54.840 0.062 0.000 0.869 177 L CB 0.343 42.448 42.059 0.076 0.000 1.130 177 L HN 0.130 nan 8.230 nan 0.000 0.474 178 D N 3.666 124.078 120.400 0.020 0.000 2.619 178 D HA 0.295 4.933 4.640 -0.002 0.000 0.224 178 D C -0.914 175.388 176.300 0.003 0.000 1.133 178 D CA 0.177 54.181 54.000 0.007 0.000 1.017 178 D CB 0.354 41.155 40.800 0.002 0.000 1.077 178 D HN 0.162 nan 8.370 nan 0.000 0.503 179 V N 1.232 121.147 119.914 0.002 0.000 2.969 179 V HA 0.729 4.847 4.120 -0.002 0.000 0.304 179 V C -1.194 174.887 176.094 -0.021 0.000 1.192 179 V CA -0.763 61.534 62.300 -0.005 0.000 0.962 179 V CB 1.949 33.779 31.823 0.012 0.000 1.045 179 V HN 0.381 nan 8.190 nan 0.000 0.428 180 A N 5.235 128.028 122.820 -0.045 0.000 2.309 180 A HA 0.760 5.079 4.320 -0.002 0.000 0.298 180 A C -0.588 176.928 177.584 -0.113 0.000 1.165 180 A CA -0.374 51.620 52.037 -0.072 0.000 0.821 180 A CB 1.140 20.091 19.000 -0.082 0.000 1.102 180 A HN 1.094 nan 8.150 nan 0.000 0.500 181 V N 3.609 123.467 119.914 -0.094 0.000 2.383 181 V HA 0.336 4.454 4.120 -0.002 0.000 0.275 181 V C -0.191 175.814 176.094 -0.149 0.000 1.036 181 V CA -0.337 61.913 62.300 -0.083 0.000 0.889 181 V CB 1.269 33.080 31.823 -0.019 0.000 0.985 181 V HN 0.597 nan 8.190 nan 0.000 0.459 182 V N 4.309 124.057 119.914 -0.277 0.000 2.384 182 V HA 0.628 4.747 4.120 -0.002 0.000 0.287 182 V C 0.748 176.796 176.094 -0.076 0.000 1.020 182 V CA -0.433 61.697 62.300 -0.283 0.000 0.850 182 V CB 1.616 33.025 31.823 -0.691 0.000 0.987 182 V HN 0.931 nan 8.190 nan 0.000 0.436 183 G N 3.717 112.524 108.800 0.011 0.000 2.338 183 G HA2 0.541 4.500 3.960 -0.002 0.000 0.298 183 G HA3 0.541 4.500 3.960 -0.002 0.000 0.298 183 G C -0.722 174.251 174.900 0.121 0.000 1.140 183 G CA -0.290 44.864 45.100 0.090 0.000 0.860 183 G HN 0.535 nan 8.290 nan 0.000 0.470 184 V N 4.819 124.831 119.914 0.164 0.000 2.435 184 V HA 0.293 4.412 4.120 -0.002 0.000 0.290 184 V C -1.907 174.268 176.094 0.137 0.000 1.030 184 V CA -1.640 60.757 62.300 0.161 0.000 0.881 184 V CB 2.044 33.982 31.823 0.192 0.000 0.983 184 V HN 0.582 nan 8.190 nan 0.000 0.445 185 P HA 0.039 nan 4.420 nan 0.000 0.265 185 P C 0.038 177.395 177.300 0.095 0.000 1.187 185 P CA 0.228 63.388 63.100 0.100 0.000 0.766 185 P CB 0.154 31.902 31.700 0.081 0.000 0.820 186 T N 2.204 116.812 114.554 0.091 0.000 2.902 186 T HA 0.112 4.461 4.350 -0.002 0.000 0.301 186 T C 0.381 175.120 174.700 0.064 0.000 1.012 186 T CA -0.165 61.983 62.100 0.081 0.000 1.151 186 T CB -0.005 68.907 68.868 0.074 0.000 0.946 186 T HN 0.042 nan 8.240 nan 0.000 0.542 187 V N 5.485 125.436 119.914 0.062 0.000 2.546 187 V HA 0.406 4.525 4.120 -0.002 0.000 0.284 187 V C 0.603 176.716 176.094 0.032 0.000 1.050 187 V CA -0.381 61.949 62.300 0.051 0.000 0.981 187 V CB 0.953 32.814 31.823 0.063 0.000 0.990 187 V HN 0.752 nan 8.190 nan 0.000 0.474 188 R N 2.333 122.847 120.500 0.024 0.000 2.888 188 R HA 0.545 4.883 4.340 -0.002 0.000 0.266 188 R C -0.780 175.522 176.300 0.003 0.000 1.020 188 R CA -1.029 55.077 56.100 0.010 0.000 0.963 188 R CB 1.716 32.025 30.300 0.015 0.000 1.197 188 R HN 0.577 nan 8.270 nan 0.000 0.481 189 E N 0.475 120.671 120.200 -0.006 0.000 2.376 189 E HA 0.100 4.449 4.350 -0.002 0.000 0.254 189 E C 0.873 177.473 176.600 -0.000 0.000 1.213 189 E CA 0.070 56.466 56.400 -0.007 0.000 0.945 189 E CB 0.751 30.442 29.700 -0.014 0.000 1.057 189 E HN 0.751 nan 8.360 nan 0.000 0.479 190 A N 1.367 124.187 122.820 -0.000 0.000 1.978 190 A HA -0.212 4.107 4.320 -0.002 0.000 0.220 190 A C 1.247 178.831 177.584 -0.000 0.000 1.170 190 A CA 2.133 54.170 52.037 0.001 0.000 0.636 190 A CB -0.448 18.552 19.000 0.001 0.000 0.810 190 A HN 0.570 nan 8.150 nan 0.000 0.448 191 D N -2.763 117.635 120.400 -0.002 0.000 2.339 191 D HA 0.299 4.938 4.640 -0.002 0.000 0.217 191 D C 1.146 177.445 176.300 -0.002 0.000 1.050 191 D CA 0.994 54.992 54.000 -0.003 0.000 0.856 191 D CB -0.337 40.460 40.800 -0.005 0.000 0.922 191 D HN 0.763 nan 8.370 nan 0.000 0.518 192 G N 0.117 108.918 108.800 0.001 0.000 2.213 192 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.226 192 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.226 192 G C -0.012 174.890 174.900 0.003 0.000 0.992 192 G CA -0.051 45.051 45.100 0.004 0.000 0.632 192 G HN 0.432 nan 8.290 nan 0.000 0.511 193 L N 2.507 123.728 121.223 -0.003 0.000 2.584 193 L HA 0.639 4.978 4.340 -0.002 0.000 0.272 193 L C 1.086 177.950 176.870 -0.010 0.000 1.195 193 L CA 0.265 55.100 54.840 -0.007 0.000 0.920 193 L CB 0.098 42.150 42.059 -0.013 0.000 1.173 193 L HN 1.032 nan 8.230 nan 0.000 0.489 194 A N 7.092 129.910 122.820 -0.004 0.000 2.548 194 A HA 0.175 4.494 4.320 -0.002 0.000 0.247 194 A C 0.528 178.093 177.584 -0.032 0.000 1.067 194 A CA -0.178 51.858 52.037 -0.001 0.000 0.757 194 A CB -0.338 18.672 19.000 0.017 0.000 0.996 194 A HN 0.835 nan 8.150 nan 0.000 0.504 195 M N 2.426 121.993 119.600 -0.056 0.000 2.239 195 M HA 0.275 4.754 4.480 -0.002 0.000 0.348 195 M C 0.541 176.705 176.300 -0.228 0.000 1.239 195 M CA 0.824 56.017 55.300 -0.179 0.000 1.114 195 M CB 0.521 32.996 32.600 -0.209 0.000 1.641 195 M HN 0.803 nan 8.290 nan 0.000 0.453 196 S N 0.416 115.918 115.700 -0.331 0.000 2.543 196 S HA 0.253 4.722 4.470 -0.002 0.000 0.274 196 S C 0.583 175.130 174.600 -0.087 0.000 1.149 196 S CA -0.337 57.784 58.200 -0.131 0.000 0.866 196 S CB 1.290 64.495 63.200 0.009 0.000 1.111 196 S HN 0.802 nan 8.310 nan 0.000 0.457 197 S N 3.263 119.056 115.700 0.155 0.000 2.469 197 S HA -0.036 4.432 4.470 -0.002 0.000 0.238 197 S C 1.461 176.214 174.600 0.255 0.000 0.998 197 S CA 0.550 58.895 58.200 0.242 0.000 0.957 197 S CB -0.372 63.038 63.200 0.349 0.000 0.764 197 S HN 0.728 nan 8.310 nan 0.000 0.514 198 R N 1.229 121.861 120.500 0.219 0.000 2.236 198 R HA 0.156 4.494 4.340 -0.002 0.000 0.208 198 R C 1.466 177.927 176.300 0.269 0.000 1.036 198 R CA 0.755 57.023 56.100 0.280 0.000 1.001 198 R CB -0.328 30.037 30.300 0.108 0.000 0.896 198 R HN 0.409 nan 8.270 nan 0.000 0.464 199 N N 1.482 120.254 118.700 0.121 0.000 2.205 199 N HA -0.187 4.551 4.740 -0.002 0.000 0.186 199 N C 1.564 177.105 175.510 0.051 0.000 1.015 199 N CA 1.234 54.320 53.050 0.060 0.000 0.862 199 N CB -0.209 38.273 38.487 -0.009 0.000 0.986 199 N HN 0.417 nan 8.380 nan 0.000 0.429 200 R N -0.445 120.067 120.500 0.021 0.000 2.241 200 R HA -0.069 4.269 4.340 -0.002 0.000 0.224 200 R C 0.847 177.033 176.300 -0.189 0.000 1.101 200 R CA 1.004 57.033 56.100 -0.119 0.000 0.995 200 R CB -0.635 29.534 30.300 -0.219 0.000 0.870 200 R HN 0.279 nan 8.270 nan 0.000 0.463 201 Y N 1.348 121.648 120.300 -0.000 0.000 2.490 201 Y HA 0.246 4.795 4.550 -0.002 0.000 0.281 201 Y C 0.618 176.514 175.900 -0.006 0.000 1.174 201 Y CA -0.251 57.848 58.100 -0.002 0.000 1.295 201 Y CB 0.204 38.663 38.460 -0.001 0.000 1.062 201 Y HN -0.084 nan 8.280 nan 0.000 0.522 202 L N 1.839 123.126 121.223 0.107 0.000 2.331 202 L HA 0.172 4.510 4.340 -0.002 0.000 0.278 202 L C 0.178 177.065 176.870 0.028 0.000 1.106 202 L CA -0.802 54.074 54.840 0.060 0.000 0.824 202 L CB 0.425 42.506 42.059 0.038 0.000 1.142 202 L HN 0.197 nan 8.230 nan 0.000 0.443 203 D N 3.130 123.544 120.400 0.024 0.000 2.398 203 D HA 0.171 4.809 4.640 -0.002 0.000 0.247 203 D C -1.986 174.316 176.300 0.004 0.000 1.227 203 D CA -1.709 52.297 54.000 0.010 0.000 0.980 203 D CB 0.190 40.996 40.800 0.010 0.000 1.106 203 D HN 0.136 nan 8.370 nan 0.000 0.493 204 P HA -0.183 nan 4.420 nan 0.000 0.215 204 P C 1.250 178.549 177.300 -0.002 0.000 1.157 204 P CA 2.706 65.804 63.100 -0.003 0.000 0.874 204 P CB -0.141 31.556 31.700 -0.005 0.000 0.790 205 A N -0.614 122.206 122.820 -0.001 0.000 1.933 205 A HA -0.257 4.061 4.320 -0.002 0.000 0.218 205 A C 2.218 179.802 177.584 -0.000 0.000 1.175 205 A CA 1.624 53.660 52.037 -0.001 0.000 0.628 205 A CB -1.272 17.728 19.000 -0.001 0.000 0.814 205 A HN 0.222 nan 8.150 nan 0.000 0.444 206 Q N -1.129 118.673 119.800 0.003 0.000 2.119 206 Q HA -0.197 4.141 4.340 -0.002 0.000 0.201 206 Q C 2.303 178.305 176.000 0.003 0.000 0.972 206 Q CA 1.525 57.330 55.803 0.004 0.000 0.847 206 Q CB -0.197 28.548 28.738 0.011 0.000 0.903 206 Q HN 0.565 nan 8.270 nan 0.000 0.433 207 R N 1.262 121.764 120.500 0.003 0.000 2.091 207 R HA -0.134 4.205 4.340 -0.002 0.000 0.238 207 R C 1.948 178.246 176.300 -0.003 0.000 1.136 207 R CA 1.827 57.927 56.100 -0.000 0.000 0.959 207 R CB -0.786 29.512 30.300 -0.003 0.000 0.856 207 R HN 0.243 nan 8.270 nan 0.000 0.437 208 A N 0.164 122.982 122.820 -0.003 0.000 1.873 208 A HA 0.025 4.344 4.320 -0.002 0.000 0.215 208 A C 2.390 179.971 177.584 -0.005 0.000 1.186 208 A CA 1.739 53.774 52.037 -0.004 0.000 0.616 208 A CB -1.083 17.915 19.000 -0.004 0.000 0.823 208 A HN 0.497 nan 8.150 nan 0.000 0.442 209 A N -0.182 122.636 122.820 -0.004 0.000 1.969 209 A HA 0.218 4.537 4.320 -0.002 0.000 0.218 209 A C 2.405 179.984 177.584 -0.007 0.000 1.169 209 A CA 1.750 53.784 52.037 -0.006 0.000 0.635 209 A CB -0.914 18.082 19.000 -0.006 0.000 0.810 209 A HN 1.108 nan 8.150 nan 0.000 0.445 210 A N -0.522 122.294 122.820 -0.006 0.000 2.131 210 A HA -0.037 4.282 4.320 -0.002 0.000 0.220 210 A C 2.173 179.752 177.584 -0.008 0.000 1.158 210 A CA 1.547 53.579 52.037 -0.008 0.000 0.665 210 A CB -0.969 18.028 19.000 -0.005 0.000 0.795 210 A HN 0.790 nan 8.150 nan 0.000 0.460 211 V N -0.235 119.675 119.914 -0.007 0.000 2.568 211 V HA -0.221 3.898 4.120 -0.002 0.000 0.253 211 V C 2.680 178.770 176.094 -0.006 0.000 1.072 211 V CA 2.107 64.403 62.300 -0.006 0.000 1.084 211 V CB -0.804 31.016 31.823 -0.006 0.000 0.676 211 V HN 0.638 nan 8.190 nan 0.000 0.469 212 A N -0.307 122.509 122.820 -0.007 0.000 1.948 212 A HA -0.213 4.106 4.320 -0.002 0.000 0.220 212 A C 2.058 179.637 177.584 -0.008 0.000 1.177 212 A CA 2.244 54.277 52.037 -0.007 0.000 0.636 212 A CB -0.604 18.391 19.000 -0.009 0.000 0.815 212 A HN 0.534 nan 8.150 nan 0.000 0.449 213 L N 0.578 121.794 121.223 -0.011 0.000 1.989 213 L HA -0.212 4.126 4.340 -0.002 0.000 0.211 213 L C 3.093 179.961 176.870 -0.004 0.000 1.071 213 L CA 2.550 57.382 54.840 -0.013 0.000 0.749 213 L CB -0.758 41.290 42.059 -0.019 0.000 0.890 213 L HN 0.584 nan 8.230 nan 0.000 0.431 214 S N -1.022 114.678 115.700 0.000 0.000 2.383 214 S HA -0.105 4.364 4.470 -0.002 0.000 0.227 214 S C 2.137 176.744 174.600 0.011 0.000 1.026 214 S CA 0.697 58.902 58.200 0.007 0.000 0.981 214 S CB -0.804 62.401 63.200 0.008 0.000 0.818 214 S HN 0.327 nan 8.310 nan 0.000 0.472 215 A N 2.241 125.065 122.820 0.006 0.000 1.902 215 A HA 0.268 4.587 4.320 -0.002 0.000 0.217 215 A C 2.527 180.118 177.584 0.012 0.000 1.181 215 A CA 1.779 53.820 52.037 0.006 0.000 0.623 215 A CB -1.455 17.545 19.000 -0.001 0.000 0.818 215 A HN 0.832 nan 8.150 nan 0.000 0.443 216 A N -0.270 122.555 122.820 0.008 0.000 1.898 216 A HA -0.007 4.311 4.320 -0.002 0.000 0.216 216 A C 2.168 179.763 177.584 0.018 0.000 1.181 216 A CA 1.460 53.503 52.037 0.011 0.000 0.620 216 A CB -0.560 18.442 19.000 0.004 0.000 0.819 216 A HN 0.473 nan 8.150 nan 0.000 0.442 217 L N -0.132 121.101 121.223 0.017 0.000 2.056 217 L HA -0.149 4.189 4.340 -0.002 0.000 0.207 217 L C 3.044 179.937 176.870 0.039 0.000 1.078 217 L CA 1.816 56.667 54.840 0.018 0.000 0.749 217 L CB -1.066 40.998 42.059 0.009 0.000 0.901 217 L HN 0.649 nan 8.230 nan 0.000 0.433 218 T N -2.296 112.293 114.554 0.058 0.000 2.777 218 T HA -0.115 4.234 4.350 -0.002 0.000 0.266 218 T C 1.985 176.791 174.700 0.176 0.000 1.040 218 T CA 0.935 63.108 62.100 0.120 0.000 1.141 218 T CB -0.385 68.537 68.868 0.089 0.000 0.868 218 T HN 0.288 nan 8.240 nan 0.000 0.444 219 A N 2.077 124.951 122.820 0.091 0.000 1.902 219 A HA 0.275 4.593 4.320 -0.002 0.000 0.217 219 A C 2.858 180.497 177.584 0.092 0.000 1.181 219 A CA 2.060 54.146 52.037 0.081 0.000 0.623 219 A CB -1.468 17.553 19.000 0.036 0.000 0.818 219 A HN 0.784 nan 8.150 nan 0.000 0.443 220 A N -0.152 122.703 122.820 0.058 0.000 1.902 220 A HA 0.143 4.461 4.320 -0.002 0.000 0.217 220 A C 2.518 180.111 177.584 0.014 0.000 1.181 220 A CA 2.170 54.225 52.037 0.031 0.000 0.623 220 A CB -1.061 17.947 19.000 0.014 0.000 0.818 220 A HN 1.108 nan 8.150 nan 0.000 0.443 221 A N -0.866 121.958 122.820 0.006 0.000 1.933 221 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 221 A C 1.950 179.409 177.584 -0.208 0.000 1.175 221 A CA 2.008 53.986 52.037 -0.097 0.000 0.628 221 A CB -0.804 18.120 19.000 -0.125 0.000 0.814 221 A HN 0.686 nan 8.150 nan 0.000 0.444 222 H N -0.903 118.164 119.070 -0.005 0.000 2.448 222 H HA 0.289 4.844 4.556 -0.002 0.000 0.292 222 H C 2.289 177.615 175.328 -0.003 0.000 1.035 222 H CA 1.012 57.058 56.048 -0.003 0.000 1.349 222 H CB -0.085 29.676 29.762 -0.002 0.000 1.425 222 H HN 0.500 nan 8.280 nan 0.000 0.539 223 A N 0.892 123.763 122.820 0.087 0.000 2.121 223 A HA 0.032 4.350 4.320 -0.002 0.000 0.218 223 A C 2.406 179.999 177.584 0.015 0.000 1.154 223 A CA 0.982 53.047 52.037 0.047 0.000 0.679 223 A CB -0.801 18.222 19.000 0.038 0.000 0.795 223 A HN 0.445 nan 8.150 nan 0.000 0.458 224 A N 0.225 123.041 122.820 -0.008 0.000 2.084 224 A HA -0.149 4.170 4.320 -0.002 0.000 0.221 224 A C 2.312 179.884 177.584 -0.020 0.000 1.161 224 A CA 2.301 54.324 52.037 -0.023 0.000 0.653 224 A CB -1.371 17.601 19.000 -0.047 0.000 0.802 224 A HN 0.789 nan 8.150 nan 0.000 0.457 225 T N -2.662 111.883 114.554 -0.015 0.000 2.929 225 T HA 0.129 4.478 4.350 -0.002 0.000 0.271 225 T C 1.473 176.171 174.700 -0.003 0.000 1.085 225 T CA 1.267 63.362 62.100 -0.009 0.000 1.125 225 T CB -0.334 68.534 68.868 -0.001 0.000 0.874 225 T HN 0.641 nan 8.240 nan 0.000 0.494 226 A N 0.845 123.666 122.820 0.001 0.000 2.337 226 A HA 0.664 4.983 4.320 -0.002 0.000 0.227 226 A C 1.255 178.839 177.584 -0.000 0.000 1.259 226 A CA 0.189 52.228 52.037 0.003 0.000 0.870 226 A CB -0.923 18.081 19.000 0.007 0.000 0.927 226 A HN 1.334 nan 8.150 nan 0.000 0.497 227 G N -2.476 106.321 108.800 -0.004 0.000 2.603 227 G HA2 0.269 4.227 3.960 -0.002 0.000 0.686 227 G HA3 0.269 4.227 3.960 -0.002 0.000 0.686 227 G C 0.773 175.669 174.900 -0.006 0.000 1.286 227 G CA -0.263 44.833 45.100 -0.006 0.000 0.871 227 G HN 1.229 nan 8.290 nan 0.000 0.568 228 A N -0.941 121.875 122.820 -0.007 0.000 1.898 228 A HA 0.038 4.356 4.320 -0.002 0.000 0.216 228 A C 2.309 179.892 177.584 -0.002 0.000 1.181 228 A CA 2.720 54.754 52.037 -0.006 0.000 0.620 228 A CB -0.488 18.508 19.000 -0.007 0.000 0.819 228 A HN 1.185 nan 8.150 nan 0.000 0.442 229 Q N -0.068 119.732 119.800 -0.000 0.000 2.050 229 Q HA -0.047 4.292 4.340 -0.002 0.000 0.202 229 Q C 2.146 178.148 176.000 0.004 0.000 0.980 229 Q CA 2.220 58.025 55.803 0.002 0.000 0.840 229 Q CB -0.729 28.011 28.738 0.002 0.000 0.898 229 Q HN 0.553 nan 8.270 nan 0.000 0.424 230 A N 0.302 123.124 122.820 0.004 0.000 1.892 230 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 230 A C 2.279 179.867 177.584 0.008 0.000 1.188 230 A CA 2.283 54.323 52.037 0.006 0.000 0.631 230 A CB -1.272 17.732 19.000 0.007 0.000 0.822 230 A HN 0.506 nan 8.150 nan 0.000 0.447 231 A N -0.369 122.454 122.820 0.005 0.000 1.858 231 A HA -0.070 4.249 4.320 -0.002 0.000 0.216 231 A C 2.218 179.807 177.584 0.007 0.000 1.190 231 A CA 1.573 53.613 52.037 0.005 0.000 0.617 231 A CB -0.722 18.275 19.000 -0.004 0.000 0.827 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 L N -0.481 120.746 121.223 0.006 0.000 2.012 232 L HA -0.236 4.102 4.340 -0.002 0.000 0.210 232 L C 2.202 179.078 176.870 0.010 0.000 1.073 232 L CA 1.702 56.548 54.840 0.009 0.000 0.748 232 L CB -0.704 41.361 42.059 0.009 0.000 0.891 232 L HN 0.332 nan 8.230 nan 0.000 0.431 233 D N -0.103 120.302 120.400 0.009 0.000 2.144 233 D HA -0.157 4.482 4.640 -0.002 0.000 0.199 233 D C 2.180 178.485 176.300 0.010 0.000 0.984 233 D CA 1.404 55.410 54.000 0.009 0.000 0.834 233 D CB -0.086 40.718 40.800 0.008 0.000 0.955 233 D HN 0.344 nan 8.370 nan 0.000 0.465 234 A N 0.949 123.776 122.820 0.012 0.000 1.873 234 A HA -0.010 4.308 4.320 -0.002 0.000 0.215 234 A C 2.315 179.907 177.584 0.013 0.000 1.186 234 A CA 2.120 54.165 52.037 0.014 0.000 0.616 234 A CB -0.798 18.213 19.000 0.020 0.000 0.823 234 A HN 0.226 nan 8.150 nan 0.000 0.442 235 A N -0.081 122.747 122.820 0.013 0.000 1.883 235 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 235 A C 2.238 179.827 177.584 0.008 0.000 1.186 235 A CA 1.725 53.769 52.037 0.012 0.000 0.624 235 A CB -0.496 18.512 19.000 0.012 0.000 0.822 235 A HN 0.552 nan 8.150 nan 0.000 0.444 236 R N -0.540 119.965 120.500 0.009 0.000 2.091 236 R HA -0.090 4.248 4.340 -0.002 0.000 0.238 236 R C 2.477 178.779 176.300 0.004 0.000 1.136 236 R CA 1.288 57.392 56.100 0.007 0.000 0.959 236 R CB -0.511 29.794 30.300 0.009 0.000 0.856 236 R HN 0.520 nan 8.270 nan 0.000 0.437 237 A N 0.535 123.358 122.820 0.005 0.000 1.940 237 A HA -0.129 4.190 4.320 -0.002 0.000 0.219 237 A C 2.338 179.923 177.584 0.002 0.000 1.176 237 A CA 1.478 53.517 52.037 0.003 0.000 0.631 237 A CB -0.514 18.488 19.000 0.004 0.000 0.814 237 A HN 0.135 nan 8.150 nan 0.000 0.446 238 V N -0.050 119.866 119.914 0.002 0.000 2.358 238 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 238 V C 2.546 178.638 176.094 -0.002 0.000 1.047 238 V CA 1.903 64.203 62.300 0.000 0.000 1.035 238 V CB -0.697 31.128 31.823 0.002 0.000 0.658 238 V HN 0.570 nan 8.190 nan 0.000 0.452 239 L N -0.332 120.889 121.223 -0.003 0.000 2.093 239 L HA -0.156 4.182 4.340 -0.002 0.000 0.208 239 L C 2.233 179.100 176.870 -0.006 0.000 1.085 239 L CA 1.386 56.222 54.840 -0.007 0.000 0.755 239 L CB -0.722 41.332 42.059 -0.009 0.000 0.904 239 L HN 0.297 nan 8.230 nan 0.000 0.435 240 D N 0.323 120.721 120.400 -0.003 0.000 2.309 240 D HA -0.109 4.529 4.640 -0.002 0.000 0.212 240 D C 1.944 178.242 176.300 -0.003 0.000 0.968 240 D CA 1.226 55.224 54.000 -0.003 0.000 0.882 240 D CB 0.118 40.918 40.800 -0.001 0.000 0.918 240 D HN 0.322 nan 8.370 nan 0.000 0.503 241 A N -0.159 122.659 122.820 -0.003 0.000 2.251 241 A HA 0.461 4.780 4.320 -0.002 0.000 0.209 241 A C 1.006 178.587 177.584 -0.004 0.000 1.187 241 A CA 0.201 52.236 52.037 -0.003 0.000 0.823 241 A CB 0.120 19.118 19.000 -0.003 0.000 0.846 241 A HN 0.137 nan 8.150 nan 0.000 0.486 242 A N 1.429 124.246 122.820 -0.006 0.000 2.305 242 A HA 0.672 4.991 4.320 -0.002 0.000 0.322 242 A C -2.634 174.946 177.584 -0.007 0.000 1.187 242 A CA -1.630 50.403 52.037 -0.007 0.000 0.825 242 A CB 0.562 19.557 19.000 -0.009 0.000 1.164 242 A HN 0.225 nan 8.150 nan 0.000 0.498 243 P HA 0.447 nan 4.420 nan 0.000 0.292 243 P C 0.544 177.840 177.300 -0.007 0.000 1.283 243 P CA 0.652 63.748 63.100 -0.006 0.000 0.835 243 P CB 1.442 33.139 31.700 -0.004 0.000 1.017 244 G N 1.484 110.280 108.800 -0.007 0.000 2.160 244 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.251 244 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.251 244 G C -0.159 174.734 174.900 -0.012 0.000 1.008 244 G CA -0.011 45.084 45.100 -0.008 0.000 0.724 244 G HN 0.516 nan 8.290 nan 0.000 0.514 245 V N 0.830 120.735 119.914 -0.015 0.000 2.266 245 V HA 0.688 4.807 4.120 -0.002 0.000 0.271 245 V C 0.741 176.820 176.094 -0.025 0.000 1.032 245 V CA -0.394 61.893 62.300 -0.021 0.000 0.806 245 V CB 1.076 32.887 31.823 -0.021 0.000 1.052 245 V HN 1.033 nan 8.190 nan 0.000 0.449 246 A N 5.109 127.912 122.820 -0.028 0.000 2.410 246 A HA 0.545 4.863 4.320 -0.002 0.000 0.292 246 A C 0.045 177.602 177.584 -0.044 0.000 1.232 246 A CA -0.167 51.853 52.037 -0.028 0.000 0.893 246 A CB 0.138 19.123 19.000 -0.024 0.000 1.131 246 A HN 0.591 nan 8.150 nan 0.000 0.530 247 V N 4.115 124.004 119.914 -0.041 0.000 2.470 247 V HA 0.046 4.165 4.120 -0.002 0.000 0.276 247 V C 0.664 176.723 176.094 -0.057 0.000 1.040 247 V CA 0.043 62.306 62.300 -0.062 0.000 1.008 247 V CB 0.814 32.614 31.823 -0.039 0.000 0.990 247 V HN 0.941 nan 8.190 nan 0.000 0.477 248 D N 2.957 123.287 120.400 -0.115 0.000 2.162 248 D HA 0.066 4.705 4.640 -0.002 0.000 0.205 248 D C 0.060 176.383 176.300 0.039 0.000 0.964 248 D CA 1.581 55.544 54.000 -0.062 0.000 0.847 248 D CB 0.324 41.059 40.800 -0.108 0.000 0.988 248 D HN 0.722 nan 8.370 nan 0.000 0.480 249 Y N -1.698 118.607 120.300 0.009 0.000 2.641 249 Y HA 0.562 5.111 4.550 -0.002 0.000 0.333 249 Y C -1.922 173.983 175.900 0.008 0.000 1.174 249 Y CA -1.696 56.410 58.100 0.009 0.000 1.057 249 Y CB 0.961 39.429 38.460 0.015 0.000 1.322 249 Y HN -0.232 nan 8.280 nan 0.000 0.457 250 L N 2.766 124.159 121.223 0.284 0.000 2.568 250 L HA 0.625 4.964 4.340 -0.002 0.000 0.262 250 L C -1.802 175.166 176.870 0.165 0.000 0.980 250 L CA -0.389 54.560 54.840 0.182 0.000 0.882 250 L CB 1.413 43.518 42.059 0.076 0.000 1.198 250 L HN 0.750 nan 8.230 nan 0.000 0.425 251 E N 4.133 124.436 120.200 0.172 0.000 2.248 251 E HA 0.434 4.783 4.350 -0.002 0.000 0.267 251 E C -1.481 175.134 176.600 0.024 0.000 0.877 251 E CA -0.832 55.605 56.400 0.062 0.000 0.759 251 E CB 3.058 32.749 29.700 -0.016 0.000 1.182 251 E HN 0.464 nan 8.360 nan 0.000 0.418 252 L N 3.369 124.593 121.223 0.003 0.000 2.275 252 L HA 0.426 4.764 4.340 -0.002 0.000 0.288 252 L C -0.577 176.279 176.870 -0.023 0.000 1.046 252 L CA -0.014 54.818 54.840 -0.014 0.000 0.805 252 L CB 0.357 42.409 42.059 -0.011 0.000 1.193 252 L HN 0.370 nan 8.230 nan 0.000 0.426 253 R N 1.896 122.377 120.500 -0.031 0.000 2.817 253 R HA 0.408 4.746 4.340 -0.002 0.000 0.268 253 R C -1.201 175.088 176.300 -0.019 0.000 1.027 253 R CA -0.855 55.231 56.100 -0.023 0.000 0.928 253 R CB 1.164 31.454 30.300 -0.018 0.000 1.228 253 R HN 0.769 nan 8.270 nan 0.000 0.469 254 D N -0.522 119.875 120.400 -0.006 0.000 2.398 254 D HA 0.062 4.700 4.640 -0.002 0.000 0.247 254 D C 1.523 177.843 176.300 0.034 0.000 1.227 254 D CA -0.491 53.510 54.000 0.002 0.000 0.980 254 D CB 0.401 41.201 40.800 0.000 0.000 1.106 254 D HN 0.586 nan 8.370 nan 0.000 0.493 255 I N -3.583 117.017 120.570 0.050 0.000 2.700 255 I HA 0.084 4.252 4.170 -0.002 0.000 0.261 255 I C 1.454 177.671 176.117 0.166 0.000 1.219 255 I CA 1.207 62.587 61.300 0.133 0.000 1.463 255 I CB -0.536 37.532 38.000 0.113 0.000 1.092 255 I HN 0.391 nan 8.210 nan 0.000 0.452 256 G N 0.693 109.534 108.800 0.069 0.000 3.233 256 G HA2 0.393 4.351 3.960 -0.002 0.000 0.234 256 G HA3 0.393 4.351 3.960 -0.002 0.000 0.234 256 G C 0.904 175.810 174.900 0.009 0.000 1.137 256 G CA -0.213 44.896 45.100 0.014 0.000 0.763 256 G HN 0.462 nan 8.290 nan 0.000 0.549 257 L N -1.403 119.854 121.223 0.056 0.000 4.560 257 L HA -0.170 4.169 4.340 -0.002 0.000 0.415 257 L C 1.492 178.354 176.870 -0.014 0.000 1.123 257 L CA -0.021 54.837 54.840 0.029 0.000 0.991 257 L CB -1.859 40.213 42.059 0.020 0.000 2.127 257 L HN 0.360 nan 8.230 nan 0.000 0.765 258 G N -0.286 108.505 108.800 -0.015 0.000 2.510 258 G HA2 0.543 4.502 3.960 -0.002 0.000 0.280 258 G HA3 0.543 4.502 3.960 -0.002 0.000 0.280 258 G C -2.497 172.391 174.900 -0.020 0.000 1.386 258 G CA -0.865 44.221 45.100 -0.024 0.000 1.047 258 G HN -0.014 nan 8.290 nan 0.000 0.527 259 P HA 0.134 nan 4.420 nan 0.000 0.266 259 P C -0.147 177.143 177.300 -0.015 0.000 1.195 259 P CA -0.154 62.935 63.100 -0.019 0.000 0.768 259 P CB 0.556 32.246 31.700 -0.017 0.000 0.838 260 M N 6.585 126.175 119.600 -0.016 0.000 2.217 260 M HA 0.233 4.712 4.480 -0.002 0.000 0.352 260 M C -2.128 174.164 176.300 -0.013 0.000 1.376 260 M CA -2.128 53.163 55.300 -0.015 0.000 1.107 260 M CB -0.307 32.283 32.600 -0.016 0.000 1.723 260 M HN 0.194 nan 8.290 nan 0.000 0.461 261 P HA 0.035 nan 4.420 nan 0.000 0.271 261 P C 0.474 177.768 177.300 -0.011 0.000 1.233 261 P CA -0.155 62.939 63.100 -0.011 0.000 0.789 261 P CB 0.545 32.239 31.700 -0.010 0.000 0.951 262 L N -0.527 120.691 121.223 -0.009 0.000 2.189 262 L HA -0.136 4.202 4.340 -0.002 0.000 0.214 262 L C 1.329 178.193 176.870 -0.009 0.000 1.097 262 L CA 1.381 56.216 54.840 -0.009 0.000 0.764 262 L CB -0.927 41.128 42.059 -0.007 0.000 0.900 262 L HN 0.618 nan 8.230 nan 0.000 0.436 263 N N -1.529 117.164 118.700 -0.010 0.000 3.179 263 N HA 0.475 5.214 4.740 -0.002 0.000 0.250 263 N C -0.202 175.301 175.510 -0.012 0.000 1.507 263 N CA 0.290 53.333 53.050 -0.012 0.000 0.883 263 N CB 1.576 40.057 38.487 -0.010 0.000 1.435 263 N HN 0.010 nan 8.380 nan 0.000 0.532 264 G N -0.176 108.616 108.800 -0.014 0.000 2.472 264 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.205 264 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.205 264 G C -1.241 173.649 174.900 -0.017 0.000 1.270 264 G CA -0.155 44.937 45.100 -0.014 0.000 0.974 264 G HN 0.793 nan 8.290 nan 0.000 0.542 265 S N -0.072 115.619 115.700 -0.015 0.000 2.610 265 S HA 0.786 5.255 4.470 -0.002 0.000 0.273 265 S C 0.730 175.318 174.600 -0.020 0.000 1.274 265 S CA 0.656 58.845 58.200 -0.018 0.000 1.023 265 S CB 1.203 64.398 63.200 -0.009 0.000 0.962 265 S HN 1.980 nan 8.310 nan 0.000 0.523 266 G N 0.736 109.516 108.800 -0.032 0.000 2.619 266 G HA2 0.648 4.607 3.960 -0.002 0.000 0.305 266 G HA3 0.648 4.607 3.960 -0.002 0.000 0.305 266 G C -1.854 172.997 174.900 -0.082 0.000 1.330 266 G CA -0.763 44.312 45.100 -0.041 0.000 0.789 266 G HN 0.535 nan 8.290 nan 0.000 0.487 267 R N -1.090 119.341 120.500 -0.115 0.000 2.621 267 R HA 0.691 5.029 4.340 -0.002 0.000 0.284 267 R C -1.726 174.487 176.300 -0.145 0.000 0.998 267 R CA -0.681 55.290 56.100 -0.216 0.000 0.895 267 R CB 1.776 31.805 30.300 -0.451 0.000 1.195 267 R HN 0.600 nan 8.270 nan 0.000 0.450 268 L N 4.975 126.123 121.223 -0.125 0.000 2.287 268 L HA 0.616 4.954 4.340 -0.002 0.000 0.287 268 L C -1.772 175.075 176.870 -0.039 0.000 1.022 268 L CA -0.358 54.448 54.840 -0.056 0.000 0.814 268 L CB 1.233 43.272 42.059 -0.034 0.000 1.217 268 L HN 0.590 nan 8.230 nan 0.000 0.420 269 L N 5.807 127.050 121.223 0.033 0.000 2.346 269 L HA 0.802 5.141 4.340 -0.002 0.000 0.274 269 L C -0.527 176.469 176.870 0.211 0.000 1.007 269 L CA -0.616 54.298 54.840 0.124 0.000 0.818 269 L CB 1.952 44.131 42.059 0.200 0.000 1.284 269 L HN 0.422 nan 8.230 nan 0.000 0.424 270 V N 1.285 121.269 119.914 0.116 0.000 2.925 270 V HA 0.974 5.093 4.120 -0.002 0.000 0.311 270 V C -1.354 174.576 176.094 -0.273 0.000 1.104 270 V CA -0.262 62.006 62.300 -0.054 0.000 0.954 270 V CB 2.095 33.891 31.823 -0.045 0.000 1.022 270 V HN 0.919 nan 8.190 nan 0.000 0.427 271 A N 4.342 126.798 122.820 -0.607 0.000 2.427 271 A HA 1.032 5.350 4.320 -0.002 0.000 0.298 271 A C -0.672 176.685 177.584 -0.378 0.000 1.036 271 A CA 0.059 51.756 52.037 -0.568 0.000 0.701 271 A CB 1.744 20.142 19.000 -1.002 0.000 1.250 271 A HN 2.131 nan 8.150 nan 0.000 0.412 272 A N 1.915 124.609 122.820 -0.209 0.000 2.556 272 A HA 0.889 5.207 4.320 -0.002 0.000 0.294 272 A C -0.688 176.840 177.584 -0.093 0.000 1.091 272 A CA -0.715 51.242 52.037 -0.134 0.000 0.704 272 A CB 1.380 20.323 19.000 -0.095 0.000 1.300 272 A HN 0.783 nan 8.150 nan 0.000 0.406 273 R N 0.295 120.754 120.500 -0.067 0.000 2.393 273 R HA 0.565 4.903 4.340 -0.002 0.000 0.315 273 R C -1.725 174.555 176.300 -0.034 0.000 0.952 273 R CA -0.547 55.524 56.100 -0.049 0.000 0.842 273 R CB 1.417 31.691 30.300 -0.043 0.000 1.163 273 R HN 0.488 nan 8.270 nan 0.000 0.450 274 L N 3.332 124.540 121.223 -0.025 0.000 2.295 274 L HA 0.406 4.745 4.340 -0.002 0.000 0.281 274 L C 1.023 177.889 176.870 -0.007 0.000 1.018 274 L CA 0.370 55.202 54.840 -0.013 0.000 0.841 274 L CB 1.417 43.472 42.059 -0.006 0.000 1.218 274 L HN 0.948 nan 8.230 nan 0.000 0.424 275 G N 2.625 111.421 108.800 -0.008 0.000 2.561 275 G HA2 -0.385 3.573 3.960 -0.002 0.000 0.289 275 G HA3 -0.385 3.573 3.960 -0.002 0.000 0.289 275 G C 0.729 175.621 174.900 -0.013 0.000 1.169 275 G CA 0.484 45.581 45.100 -0.005 0.000 0.980 275 G HN 0.677 nan 8.290 nan 0.000 0.550 276 T N -1.785 112.760 114.554 -0.015 0.000 3.069 276 T HA 0.461 4.810 4.350 -0.002 0.000 0.252 276 T C 0.799 175.468 174.700 -0.051 0.000 1.053 276 T CA 1.287 63.367 62.100 -0.033 0.000 0.964 276 T CB 0.192 69.037 68.868 -0.039 0.000 1.005 276 T HN 0.761 nan 8.240 nan 0.000 0.532 277 T N 3.187 117.720 114.554 -0.035 0.000 2.743 277 T HA 0.351 4.700 4.350 -0.002 0.000 0.293 277 T C -0.151 174.525 174.700 -0.041 0.000 0.945 277 T CA -0.634 61.439 62.100 -0.044 0.000 1.030 277 T CB 1.233 70.105 68.868 0.007 0.000 0.912 277 T HN 0.288 nan 8.240 nan 0.000 0.483 278 R N 4.241 124.708 120.500 -0.055 0.000 2.254 278 R HA 0.506 4.845 4.340 -0.002 0.000 0.318 278 R C -0.987 175.288 176.300 -0.043 0.000 1.031 278 R CA -0.484 55.583 56.100 -0.055 0.000 0.905 278 R CB 0.346 30.608 30.300 -0.062 0.000 1.050 278 R HN 0.590 nan 8.270 nan 0.000 0.456 279 L N 5.839 127.033 121.223 -0.048 0.000 2.342 279 L HA 0.579 4.917 4.340 -0.002 0.000 0.271 279 L C -0.591 176.248 176.870 -0.051 0.000 1.008 279 L CA -1.056 53.765 54.840 -0.033 0.000 0.818 279 L CB 1.926 43.970 42.059 -0.025 0.000 1.296 279 L HN 0.518 nan 8.230 nan 0.000 0.427 280 L N 1.301 122.513 121.223 -0.018 0.000 2.333 280 L HA 0.727 5.066 4.340 -0.002 0.000 0.263 280 L C -1.235 175.647 176.870 0.020 0.000 1.014 280 L CA -0.618 54.218 54.840 -0.006 0.000 0.820 280 L CB 2.333 44.422 42.059 0.050 0.000 1.352 280 L HN 0.506 nan 8.230 nan 0.000 0.421 281 D N 0.346 120.763 120.400 0.028 0.000 2.694 281 D HA 0.427 5.066 4.640 -0.002 0.000 0.260 281 D C -1.949 174.375 176.300 0.040 0.000 1.250 281 D CA -0.346 53.675 54.000 0.036 0.000 0.763 281 D CB 2.541 43.349 40.800 0.013 0.000 1.311 281 D HN 0.726 nan 8.370 nan 0.000 0.420 282 N N 0.260 118.974 118.700 0.022 0.000 2.961 282 N HA 0.643 5.382 4.740 -0.002 0.000 0.245 282 N C -1.733 173.740 175.510 -0.061 0.000 1.404 282 N CA -0.800 52.232 53.050 -0.030 0.000 0.880 282 N CB 1.704 40.152 38.487 -0.065 0.000 1.461 282 N HN 0.410 nan 8.380 nan 0.000 0.510 283 I N -0.351 120.155 120.570 -0.107 0.000 2.918 283 I HA 0.731 4.899 4.170 -0.002 0.000 0.301 283 I C -0.969 175.070 176.117 -0.129 0.000 1.312 283 I CA -1.107 60.141 61.300 -0.086 0.000 1.007 283 I CB 2.073 40.051 38.000 -0.037 0.000 1.281 283 I HN 0.969 nan 8.210 nan 0.000 0.440 284 A N 6.960 129.720 122.820 -0.100 0.000 2.462 284 A HA 0.566 4.884 4.320 -0.002 0.000 0.243 284 A C -0.680 176.854 177.584 -0.083 0.000 1.076 284 A CA 0.074 52.053 52.037 -0.096 0.000 0.773 284 A CB 0.127 19.096 19.000 -0.051 0.000 1.010 284 A HN 0.484 nan 8.150 nan 0.000 0.493 285 I N 1.563 122.085 120.570 -0.081 0.000 2.608 285 I HA 0.412 4.581 4.170 -0.002 0.000 0.295 285 I C -0.670 175.411 176.117 -0.061 0.000 1.049 285 I CA -0.490 60.766 61.300 -0.073 0.000 1.063 285 I CB 2.075 40.037 38.000 -0.063 0.000 1.248 285 I HN 0.597 nan 8.210 nan 0.000 0.424 286 E N 5.458 125.620 120.200 -0.063 0.000 2.216 286 E HA 0.402 4.750 4.350 -0.002 0.000 0.260 286 E C -0.650 175.924 176.600 -0.043 0.000 0.880 286 E CA -0.746 55.625 56.400 -0.049 0.000 0.765 286 E CB 2.477 32.146 29.700 -0.051 0.000 1.174 286 E HN 0.251 nan 8.360 nan 0.000 0.417 287 I N 1.996 122.547 120.570 -0.032 0.000 2.416 287 I HA 0.337 4.505 4.170 -0.002 0.000 0.288 287 I C 1.265 177.370 176.117 -0.021 0.000 1.051 287 I CA 0.753 62.038 61.300 -0.025 0.000 1.375 287 I CB -0.063 37.925 38.000 -0.020 0.000 1.407 287 I HN 0.662 nan 8.210 nan 0.000 0.516 288 G N 0.000 108.789 108.800 -0.019 0.000 5.446 288 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 288 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 288 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925