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 2ns7_1_A DATA FIRST_RESID 5 DATA SEQUENCE DKSKVINSAL ELLNEVGIEG LTTRKLAQKL GVEQPTLYWH VKNKRALLDA DATA SEQUENCE LAIEMLDRHH THFSPLEGES WQDFLRNNAK SFRNALLSHR DGAKVHLGTR DATA SEQUENCE PTEKQYETLE NQLAFLTQQG FSLENALYAL SAVGHFTLGS VLEDQEHQVA DATA SEQUENCE KXXXXXXTTD SMPPLLRQAI ELFDHQGAEP AFLHGLESLI RGFEVQLTAL DATA SEQUENCE LQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.328 176.300 0.047 0.000 2.045 5 D CA 0.000 54.087 54.000 0.144 0.000 0.868 5 D CB 0.000 40.849 40.800 0.081 0.000 0.688 6 K N -0.152 120.334 120.400 0.143 0.000 2.167 6 K HA 0.069 4.390 4.320 0.003 0.000 0.203 6 K C 1.550 178.163 176.600 0.021 0.000 1.052 6 K CA 1.318 57.675 56.287 0.117 0.000 0.956 6 K CB -0.100 32.505 32.500 0.174 0.000 0.735 6 K HN 0.326 nan 8.250 nan 0.000 0.451 7 S N 1.076 116.788 115.700 0.020 0.000 2.370 7 S HA -0.180 4.292 4.470 0.003 0.000 0.226 7 S C 1.753 176.346 174.600 -0.013 0.000 1.033 7 S CA 1.463 59.667 58.200 0.007 0.000 1.011 7 S CB -0.228 62.979 63.200 0.013 0.000 0.852 7 S HN 0.357 nan 8.310 nan 0.000 0.457 8 K N 1.101 121.483 120.400 -0.029 0.000 2.026 8 K HA -0.097 4.225 4.320 0.003 0.000 0.208 8 K C 1.982 178.544 176.600 -0.064 0.000 1.048 8 K CA 1.388 57.649 56.287 -0.043 0.000 0.929 8 K CB -0.280 32.188 32.500 -0.054 0.000 0.713 8 K HN 0.187 nan 8.250 nan 0.000 0.439 9 V N 1.621 121.469 119.914 -0.111 0.000 2.343 9 V HA -0.264 3.858 4.120 0.003 0.000 0.247 9 V C 2.299 178.358 176.094 -0.057 0.000 1.051 9 V CA 1.758 63.989 62.300 -0.116 0.000 1.036 9 V CB -0.322 31.386 31.823 -0.191 0.000 0.654 9 V HN 0.330 nan 8.190 nan 0.000 0.451 10 I N 0.308 120.855 120.570 -0.038 0.000 2.202 10 I HA -0.175 3.997 4.170 0.003 0.000 0.242 10 I C 2.399 178.500 176.117 -0.028 0.000 1.091 10 I CA 1.319 62.602 61.300 -0.027 0.000 1.368 10 I CB -0.561 37.431 38.000 -0.014 0.000 1.058 10 I HN 0.356 nan 8.210 nan 0.000 0.410 11 N N 0.485 119.177 118.700 -0.013 0.000 2.069 11 N HA -0.202 4.539 4.740 0.003 0.000 0.191 11 N C 1.983 177.496 175.510 0.004 0.000 1.031 11 N CA 1.678 54.731 53.050 0.005 0.000 0.852 11 N CB -0.604 37.892 38.487 0.015 0.000 1.018 11 N HN 0.198 nan 8.380 nan 0.000 0.423 12 S N 0.341 116.035 115.700 -0.009 0.000 2.382 12 S HA -0.021 4.450 4.470 0.003 0.000 0.228 12 S C 1.919 176.513 174.600 -0.011 0.000 1.027 12 S CA 1.182 59.377 58.200 -0.009 0.000 0.991 12 S CB -0.201 62.986 63.200 -0.021 0.000 0.823 12 S HN 0.427 nan 8.310 nan 0.000 0.469 13 A N 1.383 124.189 122.820 -0.023 0.000 1.930 13 A HA 0.083 4.405 4.320 0.003 0.000 0.217 13 A C 2.034 179.598 177.584 -0.033 0.000 1.175 13 A CA 1.050 53.070 52.037 -0.028 0.000 0.627 13 A CB -0.593 18.386 19.000 -0.035 0.000 0.815 13 A HN 0.501 nan 8.150 nan 0.000 0.443 14 L N 0.236 121.430 121.223 -0.049 0.000 2.046 14 L HA -0.139 4.202 4.340 0.003 0.000 0.208 14 L C 2.406 179.314 176.870 0.062 0.000 1.077 14 L CA 1.781 56.577 54.840 -0.073 0.000 0.747 14 L CB -1.564 40.422 42.059 -0.123 0.000 0.896 14 L HN 0.503 nan 8.230 nan 0.000 0.432 15 E N -0.661 119.574 120.200 0.059 0.000 2.051 15 E HA -0.261 4.091 4.350 0.003 0.000 0.192 15 E C 2.145 178.770 176.600 0.041 0.000 0.991 15 E CA 1.023 57.460 56.400 0.061 0.000 0.799 15 E CB -0.203 29.519 29.700 0.038 0.000 0.748 15 E HN 0.203 nan 8.360 nan 0.000 0.449 16 L N 1.271 122.507 121.223 0.021 0.000 2.042 16 L HA -0.174 4.167 4.340 0.003 0.000 0.210 16 L C 2.293 179.172 176.870 0.015 0.000 1.076 16 L CA 1.261 56.108 54.840 0.012 0.000 0.749 16 L CB -0.631 41.429 42.059 0.001 0.000 0.893 16 L HN 0.123 nan 8.230 nan 0.000 0.432 17 L N 0.075 121.308 121.223 0.017 0.000 1.990 17 L HA -0.261 4.080 4.340 0.003 0.000 0.213 17 L C 2.251 179.145 176.870 0.040 0.000 1.072 17 L CA 1.923 56.776 54.840 0.021 0.000 0.755 17 L CB -1.177 40.889 42.059 0.012 0.000 0.889 17 L HN 0.365 nan 8.230 nan 0.000 0.432 18 N N -0.098 118.645 118.700 0.071 0.000 2.149 18 N HA -0.186 4.555 4.740 0.003 0.000 0.188 18 N C 1.758 177.283 175.510 0.026 0.000 1.019 18 N CA 1.607 54.691 53.050 0.057 0.000 0.857 18 N CB -0.137 38.394 38.487 0.073 0.000 0.997 18 N HN 0.580 nan 8.380 nan 0.000 0.426 19 E N -0.384 119.829 120.200 0.022 0.000 2.046 19 E HA -0.072 4.280 4.350 0.003 0.000 0.190 19 E C 1.691 178.295 176.600 0.006 0.000 0.982 19 E CA 1.364 57.771 56.400 0.011 0.000 0.800 19 E CB 0.208 29.914 29.700 0.010 0.000 0.756 19 E HN 0.338 nan 8.360 nan 0.000 0.449 20 V N -3.410 116.507 119.914 0.006 0.000 3.645 20 V HA 0.454 4.576 4.120 0.003 0.000 0.275 20 V C 0.735 176.829 176.094 -0.001 0.000 1.356 20 V CA 0.163 62.464 62.300 0.001 0.000 1.051 20 V CB -0.015 31.807 31.823 -0.000 0.000 0.828 20 V HN 0.269 nan 8.190 nan 0.000 0.441 21 G N 0.581 109.383 108.800 0.003 0.000 2.795 21 G HA2 -0.239 3.722 3.960 0.003 0.000 0.664 21 G HA3 -0.239 3.722 3.960 0.003 0.000 0.664 21 G C 0.291 175.190 174.900 -0.001 0.000 1.381 21 G CA 0.026 45.126 45.100 0.001 0.000 0.853 21 G HN 0.631 nan 8.290 nan 0.000 0.545 22 I N 0.072 120.641 120.570 -0.003 0.000 2.361 22 I HA -0.097 4.075 4.170 0.003 0.000 0.251 22 I C 2.346 178.459 176.117 -0.006 0.000 1.133 22 I CA 2.474 63.772 61.300 -0.005 0.000 1.413 22 I CB -0.123 37.874 38.000 -0.005 0.000 1.073 22 I HN 0.762 nan 8.210 nan 0.000 0.424 23 E N 0.083 120.279 120.200 -0.007 0.000 2.112 23 E HA -0.077 4.275 4.350 0.003 0.000 0.190 23 E C 2.076 178.672 176.600 -0.007 0.000 0.979 23 E CA 0.894 57.289 56.400 -0.008 0.000 0.814 23 E CB -0.251 29.444 29.700 -0.010 0.000 0.762 23 E HN 0.619 nan 8.360 nan 0.000 0.460 24 G N 1.202 109.998 108.800 -0.006 0.000 2.484 24 G HA2 -0.135 3.827 3.960 0.003 0.000 0.218 24 G HA3 -0.135 3.827 3.960 0.003 0.000 0.218 24 G C 0.626 175.523 174.900 -0.005 0.000 1.130 24 G CA -0.179 44.918 45.100 -0.006 0.000 0.784 24 G HN 0.077 nan 8.290 nan 0.000 0.543 25 L N 3.027 124.247 121.223 -0.005 0.000 2.500 25 L HA 0.438 4.780 4.340 0.003 0.000 0.272 25 L C 0.503 177.369 176.870 -0.006 0.000 1.149 25 L CA 0.181 55.017 54.840 -0.006 0.000 0.897 25 L CB 0.319 42.374 42.059 -0.007 0.000 1.178 25 L HN 0.149 nan 8.230 nan 0.000 0.473 26 T N -0.496 114.054 114.554 -0.006 0.000 2.883 26 T HA 0.389 4.741 4.350 0.003 0.000 0.296 26 T C 0.996 175.694 174.700 -0.004 0.000 1.117 26 T CA -0.054 62.043 62.100 -0.005 0.000 1.006 26 T CB 1.289 70.154 68.868 -0.005 0.000 1.191 26 T HN 0.613 nan 8.240 nan 0.000 0.508 27 T N -0.938 113.615 114.554 -0.002 0.000 2.867 27 T HA -0.065 4.286 4.350 0.003 0.000 0.268 27 T C 1.827 176.528 174.700 0.001 0.000 1.057 27 T CA 0.732 62.832 62.100 0.001 0.000 1.136 27 T CB -0.338 68.535 68.868 0.008 0.000 0.874 27 T HN 0.667 nan 8.240 nan 0.000 0.466 28 R N 1.345 121.844 120.500 -0.001 0.000 2.070 28 R HA -0.061 4.281 4.340 0.003 0.000 0.233 28 R C 2.551 178.849 176.300 -0.003 0.000 1.137 28 R CA 1.454 57.552 56.100 -0.003 0.000 0.945 28 R CB -0.206 30.090 30.300 -0.005 0.000 0.845 28 R HN 0.373 nan 8.270 nan 0.000 0.430 29 K N 0.525 120.923 120.400 -0.004 0.000 2.074 29 K HA -0.174 4.148 4.320 0.003 0.000 0.209 29 K C 2.149 178.746 176.600 -0.004 0.000 1.048 29 K CA 1.278 57.563 56.287 -0.004 0.000 0.926 29 K CB -0.233 32.265 32.500 -0.004 0.000 0.713 29 K HN 0.293 nan 8.250 nan 0.000 0.444 30 L N 0.338 121.558 121.223 -0.005 0.000 2.141 30 L HA -0.155 4.187 4.340 0.003 0.000 0.209 30 L C 2.336 179.201 176.870 -0.008 0.000 1.094 30 L CA 1.026 55.861 54.840 -0.008 0.000 0.763 30 L CB -0.354 41.699 42.059 -0.010 0.000 0.908 30 L HN 0.170 nan 8.230 nan 0.000 0.437 31 A N 0.020 122.838 122.820 -0.003 0.000 1.873 31 A HA -0.245 4.077 4.320 0.003 0.000 0.215 31 A C 2.084 179.668 177.584 -0.000 0.000 1.186 31 A CA 1.474 53.511 52.037 0.001 0.000 0.616 31 A CB -0.538 18.465 19.000 0.005 0.000 0.823 31 A HN 0.677 nan 8.150 nan 0.000 0.442 32 Q N -0.375 119.424 119.800 -0.001 0.000 2.436 32 Q HA -0.074 4.268 4.340 0.003 0.000 0.209 32 Q C 1.796 177.795 176.000 -0.001 0.000 0.965 32 Q CA 1.472 57.274 55.803 -0.000 0.000 0.910 32 Q CB -0.246 28.491 28.738 -0.001 0.000 0.980 32 Q HN 0.686 nan 8.270 nan 0.000 0.491 33 K N 0.849 121.247 120.400 -0.003 0.000 2.007 33 K HA 0.014 4.335 4.320 0.003 0.000 0.206 33 K C 0.951 177.549 176.600 -0.005 0.000 1.047 33 K CA 0.320 56.605 56.287 -0.003 0.000 0.937 33 K CB 0.014 32.511 32.500 -0.005 0.000 0.718 33 K HN 0.157 nan 8.250 nan 0.000 0.438 34 L N -0.342 120.876 121.223 -0.009 0.000 2.425 34 L HA 0.053 4.395 4.340 0.003 0.000 0.225 34 L C 1.824 178.692 176.870 -0.004 0.000 1.222 34 L CA 0.234 55.068 54.840 -0.011 0.000 0.832 34 L CB 0.137 42.182 42.059 -0.023 0.000 1.238 34 L HN 0.361 nan 8.230 nan 0.000 0.533 35 G N -0.434 108.366 108.800 -0.001 0.000 2.650 35 G HA2 0.092 4.054 3.960 0.003 0.000 0.214 35 G HA3 0.092 4.054 3.960 0.003 0.000 0.214 35 G C 0.281 175.188 174.900 0.011 0.000 1.136 35 G CA 0.644 45.748 45.100 0.006 0.000 0.789 35 G HN 0.367 nan 8.290 nan 0.000 0.536 36 V N -2.276 117.646 119.914 0.013 0.000 3.093 36 V HA 0.743 4.864 4.120 0.003 0.000 0.320 36 V C -0.527 175.581 176.094 0.023 0.000 1.093 36 V CA -1.545 60.769 62.300 0.025 0.000 1.016 36 V CB 1.835 33.680 31.823 0.036 0.000 1.096 36 V HN 0.066 nan 8.190 nan 0.000 0.452 37 E N 1.076 121.294 120.200 0.031 0.000 2.374 37 E HA 0.242 4.594 4.350 0.003 0.000 0.260 37 E C 0.947 177.560 176.600 0.022 0.000 1.101 37 E CA -0.118 56.295 56.400 0.023 0.000 0.907 37 E CB 0.630 30.346 29.700 0.026 0.000 1.014 37 E HN 0.720 nan 8.360 nan 0.000 0.427 38 Q N 1.180 120.982 119.800 0.003 0.000 2.084 38 Q HA -0.119 4.222 4.340 0.003 0.000 0.202 38 Q C -0.755 175.235 176.000 -0.016 0.000 0.978 38 Q CA 1.474 57.274 55.803 -0.005 0.000 0.844 38 Q CB -1.014 27.710 28.738 -0.022 0.000 0.898 38 Q HN 0.439 nan 8.270 nan 0.000 0.426 39 P HA -0.102 nan 4.420 nan 0.000 0.219 39 P C 1.078 178.353 177.300 -0.042 0.000 1.146 39 P CA 1.303 64.334 63.100 -0.115 0.000 0.808 39 P CB -0.051 31.602 31.700 -0.079 0.000 0.779 40 T N -0.088 114.514 114.554 0.080 0.000 2.737 40 T HA -0.122 4.230 4.350 0.003 0.000 0.265 40 T C 1.613 176.447 174.700 0.224 0.000 1.038 40 T CA 0.946 63.164 62.100 0.197 0.000 1.144 40 T CB -0.861 68.100 68.868 0.155 0.000 0.866 40 T HN 0.018 nan 8.240 nan 0.000 0.434 41 L N 0.537 121.841 121.223 0.136 0.000 2.141 41 L HA 0.022 4.364 4.340 0.003 0.000 0.209 41 L C 2.042 178.982 176.870 0.116 0.000 1.094 41 L CA 1.495 56.420 54.840 0.141 0.000 0.763 41 L CB -0.984 41.112 42.059 0.062 0.000 0.908 41 L HN 0.306 nan 8.230 nan 0.000 0.437 42 Y N -0.828 119.381 120.300 -0.153 0.000 2.151 42 Y HA -0.313 4.238 4.550 0.003 0.000 0.284 42 Y C 1.896 177.636 175.900 -0.267 0.000 1.166 42 Y CA 2.115 60.025 58.100 -0.317 0.000 1.163 42 Y CB -0.703 37.398 38.460 -0.597 0.000 0.974 42 Y HN 0.289 nan 8.280 nan 0.000 0.511 43 W N -1.153 120.176 121.300 0.048 0.000 2.525 43 W HA -0.102 4.560 4.660 0.003 0.000 0.259 43 W C 1.889 178.267 176.519 -0.236 0.000 1.253 43 W CA 1.045 58.323 57.345 -0.111 0.000 1.262 43 W CB -0.214 29.209 29.460 -0.062 0.000 1.122 43 W HN 0.225 nan 8.180 nan 0.000 0.607 44 H N -1.246 117.878 119.070 0.090 0.000 2.388 44 H HA 0.091 4.648 4.556 0.003 0.000 0.304 44 H C 0.249 175.551 175.328 -0.043 0.000 1.049 44 H CA 1.340 57.408 56.048 0.033 0.000 1.371 44 H CB -0.067 29.718 29.762 0.038 0.000 1.436 44 H HN -0.181 nan 8.280 nan 0.000 0.544 45 V N -1.307 118.621 119.914 0.025 0.000 2.612 45 V HA 0.295 4.417 4.120 0.003 0.000 0.301 45 V C 0.421 176.405 176.094 -0.182 0.000 1.059 45 V CA -1.085 61.176 62.300 -0.066 0.000 0.886 45 V CB 2.470 34.285 31.823 -0.013 0.000 1.007 45 V HN 0.117 nan 8.190 nan 0.000 0.426 46 K N 2.650 122.884 120.400 -0.276 0.000 2.057 46 K HA -0.035 4.287 4.320 0.003 0.000 0.207 46 K C 0.533 177.095 176.600 -0.062 0.000 1.049 46 K CA 2.123 58.179 56.287 -0.385 0.000 0.931 46 K CB 0.002 32.352 32.500 -0.251 0.000 0.714 46 K HN 1.034 nan 8.250 nan 0.000 0.440 47 N N -2.160 116.515 118.700 -0.041 0.000 3.261 47 N HA 0.018 4.759 4.740 0.003 0.000 0.248 47 N C -0.196 175.308 175.510 -0.010 0.000 1.498 47 N CA -0.731 52.320 53.050 0.001 0.000 0.884 47 N CB 0.781 39.277 38.487 0.015 0.000 1.428 47 N HN -0.308 nan 8.380 nan 0.000 0.517 48 K N -0.515 119.883 120.400 -0.004 0.000 2.063 48 K HA -0.104 4.218 4.320 0.003 0.000 0.208 48 K C 1.693 178.286 176.600 -0.012 0.000 1.048 48 K CA 1.398 57.680 56.287 -0.008 0.000 0.928 48 K CB -0.042 32.454 32.500 -0.006 0.000 0.713 48 K HN 0.442 nan 8.250 nan 0.000 0.442 49 R N 0.728 121.221 120.500 -0.011 0.000 2.083 49 R HA -0.092 4.250 4.340 0.003 0.000 0.237 49 R C 1.898 178.187 176.300 -0.018 0.000 1.137 49 R CA 1.915 58.006 56.100 -0.014 0.000 0.951 49 R CB -0.810 29.484 30.300 -0.011 0.000 0.851 49 R HN 0.288 nan 8.270 nan 0.000 0.434 50 A N 0.401 123.207 122.820 -0.022 0.000 1.902 50 A HA -0.115 4.207 4.320 0.003 0.000 0.217 50 A C 2.031 179.602 177.584 -0.022 0.000 1.181 50 A CA 1.473 53.494 52.037 -0.028 0.000 0.623 50 A CB -0.731 18.241 19.000 -0.046 0.000 0.818 50 A HN 0.364 nan 8.150 nan 0.000 0.443 51 L N -0.024 121.186 121.223 -0.021 0.000 1.994 51 L HA -0.111 4.230 4.340 0.003 0.000 0.208 51 L C 2.303 179.162 176.870 -0.018 0.000 1.071 51 L CA 1.790 56.619 54.840 -0.017 0.000 0.745 51 L CB -0.772 41.278 42.059 -0.016 0.000 0.892 51 L HN 0.408 nan 8.230 nan 0.000 0.431 52 L N -0.555 120.658 121.223 -0.018 0.000 2.042 52 L HA -0.248 4.093 4.340 0.003 0.000 0.210 52 L C 2.313 179.172 176.870 -0.018 0.000 1.076 52 L CA 1.406 56.235 54.840 -0.018 0.000 0.749 52 L CB -0.913 41.135 42.059 -0.017 0.000 0.893 52 L HN 0.307 nan 8.230 nan 0.000 0.432 53 D N 0.255 120.643 120.400 -0.020 0.000 2.104 53 D HA -0.190 4.452 4.640 0.003 0.000 0.194 53 D C 2.239 178.533 176.300 -0.010 0.000 0.994 53 D CA 1.653 55.640 54.000 -0.021 0.000 0.830 53 D CB -0.123 40.664 40.800 -0.021 0.000 0.959 53 D HN 0.321 nan 8.370 nan 0.000 0.452 54 A N 0.372 123.187 122.820 -0.009 0.000 1.902 54 A HA -0.151 4.170 4.320 0.003 0.000 0.217 54 A C 2.068 179.648 177.584 -0.006 0.000 1.181 54 A CA 1.027 53.062 52.037 -0.003 0.000 0.623 54 A CB -0.531 18.468 19.000 -0.002 0.000 0.818 54 A HN 0.141 nan 8.150 nan 0.000 0.443 55 L N -0.554 120.657 121.223 -0.019 0.000 2.056 55 L HA -0.048 4.294 4.340 0.003 0.000 0.207 55 L C 2.987 179.852 176.870 -0.009 0.000 1.078 55 L CA 1.766 56.582 54.840 -0.039 0.000 0.749 55 L CB -1.475 40.547 42.059 -0.061 0.000 0.901 55 L HN 0.404 nan 8.230 nan 0.000 0.433 56 A N -0.371 122.461 122.820 0.020 0.000 1.877 56 A HA -0.177 4.145 4.320 0.003 0.000 0.216 56 A C 2.173 179.820 177.584 0.105 0.000 1.186 56 A CA 1.499 53.584 52.037 0.080 0.000 0.620 56 A CB -0.560 18.479 19.000 0.065 0.000 0.822 56 A HN 0.280 nan 8.150 nan 0.000 0.443 57 I N -0.208 120.398 120.570 0.061 0.000 2.315 57 I HA -0.172 4.000 4.170 0.003 0.000 0.248 57 I C 2.401 178.555 176.117 0.062 0.000 1.117 57 I CA 1.852 63.187 61.300 0.058 0.000 1.404 57 I CB -1.312 36.702 38.000 0.024 0.000 1.071 57 I HN 0.415 nan 8.210 nan 0.000 0.419 58 E N 1.061 121.287 120.200 0.044 0.000 2.077 58 E HA -0.182 4.170 4.350 0.003 0.000 0.193 58 E C 2.282 178.938 176.600 0.094 0.000 0.989 58 E CA 1.382 57.808 56.400 0.043 0.000 0.800 58 E CB -0.213 29.491 29.700 0.008 0.000 0.746 58 E HN 0.367 nan 8.360 nan 0.000 0.452 59 M N -0.462 119.211 119.600 0.122 0.000 2.213 59 M HA -0.124 4.358 4.480 0.003 0.000 0.263 59 M C 2.008 178.481 176.300 0.290 0.000 1.062 59 M CA 1.088 56.538 55.300 0.251 0.000 1.105 59 M CB -0.138 32.571 32.600 0.181 0.000 1.385 59 M HN 0.145 nan 8.290 nan 0.000 0.417 60 L N -0.469 120.887 121.223 0.223 0.000 2.023 60 L HA -0.195 4.146 4.340 0.003 0.000 0.205 60 L C 2.074 179.069 176.870 0.209 0.000 1.073 60 L CA 0.895 55.893 54.840 0.263 0.000 0.745 60 L CB -0.801 41.402 42.059 0.240 0.000 0.900 60 L HN 0.238 nan 8.230 nan 0.000 0.435 61 D N 0.264 120.733 120.400 0.115 0.000 2.103 61 D HA -0.199 4.442 4.640 0.003 0.000 0.190 61 D C 2.303 178.635 176.300 0.054 0.000 0.997 61 D CA 1.381 55.420 54.000 0.066 0.000 0.833 61 D CB -0.243 40.577 40.800 0.033 0.000 0.961 61 D HN 0.236 nan 8.370 nan 0.000 0.447 62 R N -0.497 120.005 120.500 0.004 0.000 2.080 62 R HA -0.102 4.240 4.340 0.003 0.000 0.236 62 R C 2.157 178.294 176.300 -0.271 0.000 1.137 62 R CA 1.234 57.217 56.100 -0.194 0.000 0.943 62 R CB -0.229 29.859 30.300 -0.354 0.000 0.846 62 R HN 0.484 nan 8.270 nan 0.000 0.431 63 H N -2.633 116.527 119.070 0.151 0.000 2.695 63 H HA 0.055 4.612 4.556 0.003 0.000 0.267 63 H C 0.266 175.741 175.328 0.245 0.000 0.973 63 H CA -0.021 56.123 56.048 0.159 0.000 1.223 63 H CB 0.121 29.956 29.762 0.120 0.000 1.442 63 H HN 0.111 nan 8.280 nan 0.000 0.478 64 H N 2.916 122.151 119.070 0.274 0.000 3.118 64 H HA 0.081 4.639 4.556 0.003 0.000 0.266 64 H C 0.801 176.339 175.328 0.351 0.000 1.465 64 H CA -0.182 56.042 56.048 0.293 0.000 1.460 64 H CB -0.023 29.915 29.762 0.292 0.000 1.661 64 H HN 0.255 nan 8.280 nan 0.000 0.516 65 T N -0.256 114.467 114.554 0.280 0.000 3.022 65 T HA -0.018 4.334 4.350 0.003 0.000 0.250 65 T C 0.896 175.566 174.700 -0.051 0.000 1.060 65 T CA 0.079 62.278 62.100 0.164 0.000 1.013 65 T CB 0.024 68.964 68.868 0.120 0.000 0.982 65 T HN 0.522 nan 8.240 nan 0.000 0.508 66 H N 0.953 119.978 119.070 -0.075 0.000 2.421 66 H HA 0.330 4.887 4.556 0.003 0.000 0.241 66 H C 0.104 175.370 175.328 -0.103 0.000 1.428 66 H CA -1.073 54.899 56.048 -0.127 0.000 1.136 66 H CB -0.335 29.434 29.762 0.012 0.000 1.612 66 H HN 0.537 nan 8.280 nan 0.000 0.537 67 F N -0.168 119.727 119.950 -0.091 0.000 2.619 67 F HA 0.225 4.754 4.527 0.003 0.000 0.293 67 F C 0.678 176.617 175.800 0.232 0.000 1.119 67 F CA -0.448 57.538 58.000 -0.024 0.000 1.445 67 F CB 0.048 38.914 39.000 -0.224 0.000 1.119 67 F HN 0.058 nan 8.300 nan 0.000 0.573 68 S N 1.261 116.803 115.700 -0.263 0.000 2.536 68 S HA 0.598 5.069 4.470 0.003 0.000 0.298 68 S C -2.930 171.429 174.600 -0.402 0.000 1.083 68 S CA -1.815 56.223 58.200 -0.269 0.000 0.995 68 S CB 1.838 64.834 63.200 -0.340 0.000 1.058 68 S HN -0.075 nan 8.310 nan 0.000 0.488 69 P HA 0.220 nan 4.420 nan 0.000 0.271 69 P C -0.552 176.497 177.300 -0.418 0.000 1.216 69 P CA -0.463 62.248 63.100 -0.649 0.000 0.771 69 P CB 0.158 30.996 31.700 -1.436 0.000 0.864 70 L N 0.588 121.678 121.223 -0.222 0.000 2.313 70 L HA 0.530 4.872 4.340 0.003 0.000 0.282 70 L C 0.435 177.240 176.870 -0.109 0.000 1.092 70 L CA -0.525 54.215 54.840 -0.168 0.000 0.831 70 L CB -0.334 41.670 42.059 -0.093 0.000 1.159 70 L HN 0.130 nan 8.230 nan 0.000 0.442 71 E N 2.244 122.377 120.200 -0.113 0.000 2.392 71 E HA 0.524 4.876 4.350 0.003 0.000 0.259 71 E C 1.113 177.711 176.600 -0.003 0.000 1.108 71 E CA 1.057 57.418 56.400 -0.064 0.000 0.916 71 E CB 1.088 30.754 29.700 -0.057 0.000 0.989 71 E HN 0.874 nan 8.360 nan 0.000 0.432 72 G N 2.635 111.458 108.800 0.039 0.000 2.358 72 G HA2 -0.326 3.636 3.960 0.003 0.000 0.224 72 G HA3 -0.326 3.636 3.960 0.003 0.000 0.224 72 G C 0.295 175.250 174.900 0.091 0.000 1.073 72 G CA 0.275 45.410 45.100 0.057 0.000 0.635 72 G HN 0.595 nan 8.290 nan 0.000 0.509 73 E N 2.055 122.312 120.200 0.097 0.000 2.376 73 E HA 0.478 4.829 4.350 0.003 0.000 0.266 73 E C 1.126 177.876 176.600 0.249 0.000 1.009 73 E CA 0.262 56.749 56.400 0.144 0.000 0.902 73 E CB 0.409 30.199 29.700 0.151 0.000 0.972 73 E HN 0.616 nan 8.360 nan 0.000 0.439 74 S N 4.954 120.772 115.700 0.196 0.000 2.579 74 S HA -0.026 4.445 4.470 0.003 0.000 0.275 74 S C 1.348 176.157 174.600 0.348 0.000 1.345 74 S CA -0.452 57.862 58.200 0.190 0.000 1.031 74 S CB 0.349 63.538 63.200 -0.019 0.000 0.892 74 S HN 0.828 nan 8.310 nan 0.000 0.529 75 W N 1.495 123.012 121.300 0.362 0.000 2.374 75 W HA -0.151 4.510 4.660 0.002 0.000 0.288 75 W C 1.140 177.906 176.519 0.411 0.000 1.218 75 W CA 1.028 58.644 57.345 0.451 0.000 1.245 75 W CB -1.279 28.260 29.460 0.132 0.000 1.126 75 W HN 0.652 nan 8.180 nan 0.000 0.545 76 Q N 1.315 120.803 119.800 -0.520 0.000 2.020 76 Q HA -0.178 4.164 4.340 0.003 0.000 0.202 76 Q C 1.885 177.816 176.000 -0.115 0.000 0.982 76 Q CA 2.507 57.998 55.803 -0.520 0.000 0.838 76 Q CB -0.682 27.630 28.738 -0.710 0.000 0.899 76 Q HN 0.114 nan 8.270 nan 0.000 0.423 77 D N -0.453 119.918 120.400 -0.048 0.000 2.144 77 D HA -0.142 4.500 4.640 0.003 0.000 0.199 77 D C 1.523 177.866 176.300 0.072 0.000 0.984 77 D CA 0.692 54.694 54.000 0.003 0.000 0.834 77 D CB -0.250 40.566 40.800 0.028 0.000 0.955 77 D HN 0.161 nan 8.370 nan 0.000 0.465 78 F N 1.196 121.219 119.950 0.120 0.000 2.095 78 F HA -0.190 4.339 4.527 0.003 0.000 0.298 78 F C 1.953 177.858 175.800 0.175 0.000 1.104 78 F CA 0.927 59.041 58.000 0.190 0.000 1.232 78 F CB -0.407 38.783 39.000 0.317 0.000 0.987 78 F HN -0.125 nan 8.300 nan 0.000 0.475 79 L N 0.880 122.081 121.223 -0.037 0.000 2.046 79 L HA -0.165 4.177 4.340 0.003 0.000 0.208 79 L C 2.584 179.382 176.870 -0.120 0.000 1.077 79 L CA 1.654 56.425 54.840 -0.115 0.000 0.747 79 L CB -1.140 41.051 42.059 0.220 0.000 0.896 79 L HN 0.122 nan 8.230 nan 0.000 0.432 80 R N -0.783 119.666 120.500 -0.086 0.000 2.080 80 R HA -0.153 4.189 4.340 0.003 0.000 0.236 80 R C 1.991 178.231 176.300 -0.100 0.000 1.137 80 R CA 1.557 57.607 56.100 -0.082 0.000 0.943 80 R CB -0.452 29.794 30.300 -0.090 0.000 0.846 80 R HN 0.426 nan 8.270 nan 0.000 0.431 81 N N 0.471 119.031 118.700 -0.234 0.000 2.244 81 N HA -0.151 4.591 4.740 0.003 0.000 0.183 81 N C 1.388 176.756 175.510 -0.237 0.000 1.016 81 N CA 0.835 53.663 53.050 -0.370 0.000 0.866 81 N CB -0.435 37.499 38.487 -0.921 0.000 0.980 81 N HN 0.355 nan 8.380 nan 0.000 0.430 82 N N 1.066 119.617 118.700 -0.248 0.000 2.106 82 N HA -0.093 4.649 4.740 0.003 0.000 0.188 82 N C 1.587 177.213 175.510 0.194 0.000 1.029 82 N CA 1.176 54.213 53.050 -0.022 0.000 0.848 82 N CB 0.103 38.330 38.487 -0.434 0.000 1.007 82 N HN 0.121 nan 8.380 nan 0.000 0.423 83 A N 1.344 124.245 122.820 0.135 0.000 1.902 83 A HA -0.120 4.202 4.320 0.003 0.000 0.217 83 A C 2.153 179.964 177.584 0.377 0.000 1.181 83 A CA 1.225 53.452 52.037 0.317 0.000 0.623 83 A CB -0.324 18.865 19.000 0.315 0.000 0.818 83 A HN 0.334 nan 8.150 nan 0.000 0.443 84 K N -0.545 120.029 120.400 0.289 0.000 2.097 84 K HA -0.077 4.245 4.320 0.003 0.000 0.205 84 K C 2.424 179.102 176.600 0.131 0.000 1.050 84 K CA 1.246 57.667 56.287 0.225 0.000 0.938 84 K CB -0.216 32.384 32.500 0.167 0.000 0.718 84 K HN 0.423 nan 8.250 nan 0.000 0.442 85 S N 0.666 116.491 115.700 0.208 0.000 2.356 85 S HA -0.166 4.306 4.470 0.003 0.000 0.223 85 S C 1.751 176.530 174.600 0.298 0.000 1.032 85 S CA 1.024 59.416 58.200 0.319 0.000 1.005 85 S CB -0.307 63.190 63.200 0.495 0.000 0.867 85 S HN 0.331 nan 8.310 nan 0.000 0.449 86 F N 2.877 122.784 119.950 -0.073 0.000 2.134 86 F HA -0.001 4.527 4.527 0.003 0.000 0.299 86 F C 2.358 177.992 175.800 -0.277 0.000 1.097 86 F CA 1.971 59.671 58.000 -0.500 0.000 1.264 86 F CB -0.842 37.834 39.000 -0.540 0.000 1.001 86 F HN 0.182 nan 8.300 nan 0.000 0.479 87 R N 0.481 120.783 120.500 -0.330 0.000 2.081 87 R HA -0.192 4.150 4.340 0.003 0.000 0.235 87 R C 2.034 178.105 176.300 -0.381 0.000 1.131 87 R CA 2.114 57.897 56.100 -0.529 0.000 0.960 87 R CB -0.613 29.294 30.300 -0.654 0.000 0.856 87 R HN 0.461 nan 8.270 nan 0.000 0.436 88 N N -0.121 118.456 118.700 -0.205 0.000 2.104 88 N HA -0.188 4.554 4.740 0.003 0.000 0.190 88 N C 1.787 177.185 175.510 -0.187 0.000 1.024 88 N CA 1.114 54.074 53.050 -0.150 0.000 0.853 88 N CB -0.177 38.303 38.487 -0.012 0.000 1.008 88 N HN 0.319 nan 8.380 nan 0.000 0.424 89 A N 1.340 124.106 122.820 -0.091 0.000 1.902 89 A HA -0.094 4.228 4.320 0.003 0.000 0.217 89 A C 2.152 179.647 177.584 -0.148 0.000 1.181 89 A CA 1.057 53.073 52.037 -0.035 0.000 0.623 89 A CB -0.673 18.395 19.000 0.114 0.000 0.818 89 A HN 0.170 nan 8.150 nan 0.000 0.443 90 L N -0.849 120.196 121.223 -0.297 0.000 2.056 90 L HA -0.090 4.251 4.340 0.003 0.000 0.207 90 L C 2.226 178.963 176.870 -0.223 0.000 1.078 90 L CA 0.829 55.488 54.840 -0.302 0.000 0.749 90 L CB -0.465 41.286 42.059 -0.513 0.000 0.901 90 L HN 0.329 nan 8.230 nan 0.000 0.433 91 L N -0.195 120.873 121.223 -0.259 0.000 2.552 91 L HA -0.065 4.276 4.340 0.003 0.000 0.227 91 L C 2.642 179.382 176.870 -0.218 0.000 1.146 91 L CA 0.576 55.283 54.840 -0.221 0.000 0.858 91 L CB -0.364 41.553 42.059 -0.238 0.000 0.969 91 L HN 0.361 nan 8.230 nan 0.000 0.451 92 S N -1.968 113.580 115.700 -0.252 0.000 2.423 92 S HA -0.054 4.418 4.470 0.003 0.000 0.231 92 S C 0.794 175.151 174.600 -0.404 0.000 1.014 92 S CA 0.460 58.432 58.200 -0.379 0.000 0.965 92 S CB -0.163 62.657 63.200 -0.633 0.000 0.785 92 S HN 0.413 nan 8.310 nan 0.000 0.495 93 H N 0.138 119.132 119.070 -0.127 0.000 2.928 93 H HA 0.409 4.966 4.556 0.003 0.000 0.371 93 H C -0.622 174.666 175.328 -0.068 0.000 1.186 93 H CA -1.036 54.969 56.048 -0.071 0.000 1.134 93 H CB 1.512 31.253 29.762 -0.036 0.000 1.824 93 H HN 0.109 nan 8.280 nan 0.000 0.554 94 R N 1.306 121.843 120.500 0.062 0.000 2.523 94 R HA -0.126 4.216 4.340 0.003 0.000 0.281 94 R C -0.479 175.836 176.300 0.024 0.000 0.969 94 R CA 0.719 56.831 56.100 0.021 0.000 1.093 94 R CB -0.074 30.238 30.300 0.019 0.000 0.917 94 R HN 0.708 nan 8.270 nan 0.000 0.408 95 D N 2.150 122.547 120.400 -0.005 0.000 2.945 95 D HA -0.173 4.468 4.640 0.003 0.000 0.225 95 D C 1.004 177.301 176.300 -0.005 0.000 1.158 95 D CA 1.204 55.197 54.000 -0.010 0.000 0.805 95 D CB -1.229 39.569 40.800 -0.004 0.000 1.098 95 D HN 0.892 nan 8.370 nan 0.000 0.426 96 G N 0.515 109.310 108.800 -0.009 0.000 2.469 96 G HA2 -0.127 3.835 3.960 0.003 0.000 0.220 96 G HA3 -0.127 3.835 3.960 0.003 0.000 0.220 96 G C 1.716 176.608 174.900 -0.013 0.000 1.136 96 G CA 1.716 46.813 45.100 -0.006 0.000 0.759 96 G HN 0.577 nan 8.290 nan 0.000 0.562 97 A N 0.464 123.251 122.820 -0.054 0.000 1.929 97 A HA 0.100 4.422 4.320 0.003 0.000 0.216 97 A C 2.297 179.899 177.584 0.031 0.000 1.176 97 A CA 1.808 53.815 52.037 -0.049 0.000 0.628 97 A CB -0.266 18.668 19.000 -0.111 0.000 0.816 97 A HN 0.368 nan 8.150 nan 0.000 0.444 98 K N -0.409 119.997 120.400 0.009 0.000 2.097 98 K HA -0.027 4.295 4.320 0.003 0.000 0.205 98 K C 1.802 178.418 176.600 0.026 0.000 1.050 98 K CA 1.192 57.488 56.287 0.016 0.000 0.938 98 K CB -0.247 32.253 32.500 -0.001 0.000 0.718 98 K HN 0.279 nan 8.250 nan 0.000 0.442 99 V N 0.658 120.590 119.914 0.031 0.000 2.343 99 V HA -0.270 3.851 4.120 0.003 0.000 0.247 99 V C 2.166 178.290 176.094 0.050 0.000 1.051 99 V CA 2.078 64.396 62.300 0.030 0.000 1.036 99 V CB -0.548 31.289 31.823 0.023 0.000 0.654 99 V HN 0.375 nan 8.190 nan 0.000 0.451 100 H N -0.290 118.782 119.070 0.004 0.000 2.326 100 H HA 0.012 4.570 4.556 0.003 0.000 0.301 100 H C 1.047 176.400 175.328 0.042 0.000 1.081 100 H CA 0.825 56.894 56.048 0.035 0.000 1.334 100 H CB -0.277 29.517 29.762 0.053 0.000 1.385 100 H HN 0.290 nan 8.280 nan 0.000 0.504 101 L N 0.852 122.105 121.223 0.049 0.000 2.678 101 L HA -0.100 4.241 4.340 0.003 0.000 0.285 101 L C 1.346 178.182 176.870 -0.056 0.000 1.233 101 L CA 0.936 55.777 54.840 0.002 0.000 0.920 101 L CB 0.120 42.198 42.059 0.032 0.000 1.176 101 L HN 0.866 nan 8.230 nan 0.000 0.495 102 G N 2.079 110.838 108.800 -0.068 0.000 2.148 102 G HA2 -0.259 3.702 3.960 0.003 0.000 0.254 102 G HA3 -0.259 3.702 3.960 0.003 0.000 0.254 102 G C 0.336 175.191 174.900 -0.076 0.000 0.981 102 G CA 0.264 45.331 45.100 -0.054 0.000 0.670 102 G HN 0.576 nan 8.290 nan 0.000 0.528 103 T N 1.921 116.390 114.554 -0.141 0.000 2.869 103 T HA 0.554 4.906 4.350 0.003 0.000 0.295 103 T C 0.686 175.315 174.700 -0.118 0.000 0.987 103 T CA -0.395 61.622 62.100 -0.139 0.000 1.109 103 T CB 1.014 69.749 68.868 -0.221 0.000 0.932 103 T HN 0.257 nan 8.240 nan 0.000 0.518 104 R N 2.993 123.452 120.500 -0.068 0.000 2.500 104 R HA 0.445 4.787 4.340 0.003 0.000 0.277 104 R C -2.442 173.816 176.300 -0.070 0.000 1.026 104 R CA -2.576 53.497 56.100 -0.045 0.000 1.058 104 R CB -0.257 30.045 30.300 0.002 0.000 1.078 104 R HN 0.418 nan 8.270 nan 0.000 0.509 105 P HA 0.123 nan 4.420 nan 0.000 0.279 105 P C -0.196 177.029 177.300 -0.125 0.000 1.239 105 P CA -0.392 62.575 63.100 -0.222 0.000 0.789 105 P CB 0.469 31.835 31.700 -0.557 0.000 0.933 106 T N -1.101 113.393 114.554 -0.100 0.000 2.766 106 T HA 0.099 4.450 4.350 0.003 0.000 0.295 106 T C 1.167 175.910 174.700 0.072 0.000 1.024 106 T CA -0.384 61.711 62.100 -0.009 0.000 1.018 106 T CB 0.535 69.387 68.868 -0.027 0.000 1.002 106 T HN 0.277 nan 8.240 nan 0.000 0.532 107 E N 0.874 121.155 120.200 0.136 0.000 2.153 107 E HA -0.105 4.247 4.350 0.003 0.000 0.194 107 E C 2.021 178.695 176.600 0.124 0.000 0.988 107 E CA 1.230 57.748 56.400 0.196 0.000 0.811 107 E CB -0.221 29.543 29.700 0.106 0.000 0.746 107 E HN 0.721 nan 8.360 nan 0.000 0.466 108 K N 0.656 121.074 120.400 0.031 0.000 2.057 108 K HA -0.132 4.190 4.320 0.003 0.000 0.207 108 K C 2.263 178.830 176.600 -0.055 0.000 1.049 108 K CA 1.104 57.377 56.287 -0.023 0.000 0.931 108 K CB -0.174 32.279 32.500 -0.079 0.000 0.714 108 K HN 0.099 nan 8.250 nan 0.000 0.440 109 Q N -0.532 119.211 119.800 -0.094 0.000 2.119 109 Q HA -0.123 4.218 4.340 0.003 0.000 0.201 109 Q C 1.706 177.640 176.000 -0.109 0.000 0.972 109 Q CA 1.356 57.070 55.803 -0.148 0.000 0.847 109 Q CB -0.148 28.463 28.738 -0.211 0.000 0.903 109 Q HN 0.336 nan 8.270 nan 0.000 0.433 110 Y N 0.888 121.183 120.300 -0.008 0.000 2.181 110 Y HA -0.242 4.310 4.550 0.003 0.000 0.288 110 Y C 2.294 178.198 175.900 0.006 0.000 1.146 110 Y CA 1.526 59.628 58.100 0.003 0.000 1.164 110 Y CB -0.339 38.122 38.460 0.002 0.000 0.982 110 Y HN 0.218 nan 8.280 nan 0.000 0.515 111 E N -0.517 119.781 120.200 0.163 0.000 2.085 111 E HA -0.198 4.153 4.350 0.003 0.000 0.194 111 E C 1.932 178.580 176.600 0.080 0.000 0.994 111 E CA 1.938 58.394 56.400 0.094 0.000 0.801 111 E CB -0.150 29.586 29.700 0.060 0.000 0.743 111 E HN 0.344 nan 8.360 nan 0.000 0.453 112 T N 1.389 115.980 114.554 0.061 0.000 2.746 112 T HA -0.130 4.222 4.350 0.003 0.000 0.267 112 T C 1.728 176.496 174.700 0.113 0.000 1.039 112 T CA 0.988 63.144 62.100 0.093 0.000 1.142 112 T CB -0.214 68.684 68.868 0.050 0.000 0.866 112 T HN 0.196 nan 8.240 nan 0.000 0.444 113 L N 0.885 122.167 121.223 0.098 0.000 2.046 113 L HA -0.154 4.188 4.340 0.003 0.000 0.208 113 L C 2.712 179.642 176.870 0.100 0.000 1.077 113 L CA 1.845 56.747 54.840 0.105 0.000 0.747 113 L CB -0.406 41.721 42.059 0.113 0.000 0.896 113 L HN 0.292 nan 8.230 nan 0.000 0.432 114 E N 0.647 120.904 120.200 0.096 0.000 2.049 114 E HA -0.269 4.083 4.350 0.003 0.000 0.198 114 E C 1.828 178.466 176.600 0.064 0.000 1.007 114 E CA 2.036 58.478 56.400 0.070 0.000 0.809 114 E CB -0.134 29.602 29.700 0.060 0.000 0.749 114 E HN 0.415 nan 8.360 nan 0.000 0.450 115 N N 0.158 118.899 118.700 0.068 0.000 2.120 115 N HA -0.156 4.586 4.740 0.003 0.000 0.188 115 N C 1.872 177.423 175.510 0.067 0.000 1.024 115 N CA 1.447 54.529 53.050 0.052 0.000 0.852 115 N CB -0.320 38.189 38.487 0.036 0.000 1.003 115 N HN 0.394 nan 8.380 nan 0.000 0.424 116 Q N 0.505 120.363 119.800 0.097 0.000 2.050 116 Q HA 0.002 4.344 4.340 0.003 0.000 0.202 116 Q C 2.291 178.382 176.000 0.151 0.000 0.980 116 Q CA 0.871 56.767 55.803 0.156 0.000 0.840 116 Q CB -0.160 28.730 28.738 0.252 0.000 0.898 116 Q HN 0.330 nan 8.270 nan 0.000 0.424 117 L N 0.243 121.518 121.223 0.087 0.000 2.042 117 L HA -0.222 4.119 4.340 0.003 0.000 0.210 117 L C 2.552 179.438 176.870 0.026 0.000 1.076 117 L CA 1.054 55.911 54.840 0.029 0.000 0.749 117 L CB -0.687 41.378 42.059 0.010 0.000 0.893 117 L HN 0.240 nan 8.230 nan 0.000 0.432 118 A N -0.184 122.667 122.820 0.051 0.000 1.908 118 A HA -0.280 4.042 4.320 0.003 0.000 0.218 118 A C 2.173 179.803 177.584 0.076 0.000 1.181 118 A CA 1.760 53.826 52.037 0.049 0.000 0.627 118 A CB -0.821 18.211 19.000 0.054 0.000 0.818 118 A HN 0.417 nan 8.150 nan 0.000 0.445 119 F N 0.597 120.519 119.950 -0.047 0.000 2.113 119 F HA -0.079 4.450 4.527 0.003 0.000 0.297 119 F C 1.882 177.678 175.800 -0.006 0.000 1.103 119 F CA 1.596 59.564 58.000 -0.053 0.000 1.248 119 F CB -0.372 38.541 39.000 -0.145 0.000 0.999 119 F HN 0.129 nan 8.300 nan 0.000 0.475 120 L N -0.111 120.995 121.223 -0.195 0.000 2.109 120 L HA -0.163 4.178 4.340 0.003 0.000 0.207 120 L C 2.511 179.309 176.870 -0.120 0.000 1.086 120 L CA 1.624 56.314 54.840 -0.250 0.000 0.760 120 L CB -1.386 40.550 42.059 -0.205 0.000 0.910 120 L HN 0.297 nan 8.230 nan 0.000 0.437 121 T N -3.095 111.406 114.554 -0.087 0.000 2.788 121 T HA -0.251 4.101 4.350 0.003 0.000 0.268 121 T C 1.766 176.400 174.700 -0.110 0.000 1.044 121 T CA 1.029 63.088 62.100 -0.068 0.000 1.139 121 T CB -0.377 68.460 68.868 -0.051 0.000 0.867 121 T HN 0.311 nan 8.240 nan 0.000 0.454 122 Q N 0.629 120.358 119.800 -0.120 0.000 2.297 122 Q HA -0.090 4.251 4.340 0.003 0.000 0.208 122 Q C 2.239 178.138 176.000 -0.168 0.000 0.981 122 Q CA 1.098 56.832 55.803 -0.115 0.000 0.876 122 Q CB -0.129 28.568 28.738 -0.068 0.000 0.921 122 Q HN 0.565 nan 8.270 nan 0.000 0.446 123 Q N -1.513 118.131 119.800 -0.260 0.000 2.403 123 Q HA 0.111 4.452 4.340 0.003 0.000 0.203 123 Q C 1.122 176.884 176.000 -0.396 0.000 0.932 123 Q CA 0.937 56.553 55.803 -0.311 0.000 0.945 123 Q CB 1.162 29.628 28.738 -0.453 0.000 1.045 123 Q HN 0.495 nan 8.270 nan 0.000 0.511 124 G N 0.316 108.915 108.800 -0.335 0.000 2.192 124 G HA2 -0.215 3.747 3.960 0.003 0.000 0.193 124 G HA3 -0.215 3.747 3.960 0.003 0.000 0.193 124 G C -0.187 174.471 174.900 -0.402 0.000 0.999 124 G CA -0.641 44.248 45.100 -0.351 0.000 0.659 124 G HN 0.261 nan 8.290 nan 0.000 0.503 125 F N 3.163 122.940 119.950 -0.287 0.000 2.456 125 F HA 0.476 5.005 4.527 0.002 0.000 0.358 125 F C 1.650 177.327 175.800 -0.206 0.000 1.095 125 F CA 0.242 58.077 58.000 -0.274 0.000 1.216 125 F CB 1.067 39.847 39.000 -0.366 0.000 1.125 125 F HN 0.272 nan 8.300 nan 0.000 0.549 126 S N 4.660 120.373 115.700 0.022 0.000 2.560 126 S HA -0.050 4.421 4.470 0.003 0.000 0.276 126 S C 1.244 175.809 174.600 -0.060 0.000 1.350 126 S CA -0.882 57.300 58.200 -0.031 0.000 1.024 126 S CB 0.659 63.835 63.200 -0.041 0.000 0.864 126 S HN 0.787 nan 8.310 nan 0.000 0.536 127 L N 0.903 122.074 121.223 -0.088 0.000 1.989 127 L HA -0.144 4.198 4.340 0.003 0.000 0.211 127 L C 2.544 179.288 176.870 -0.210 0.000 1.071 127 L CA 2.712 57.480 54.840 -0.120 0.000 0.749 127 L CB -1.420 40.581 42.059 -0.098 0.000 0.890 127 L HN 1.090 nan 8.230 nan 0.000 0.431 128 E N -0.068 119.979 120.200 -0.255 0.000 2.070 128 E HA -0.288 4.064 4.350 0.003 0.000 0.197 128 E C 1.883 178.175 176.600 -0.514 0.000 1.004 128 E CA 1.862 57.968 56.400 -0.490 0.000 0.805 128 E CB 0.039 29.512 29.700 -0.378 0.000 0.744 128 E HN 0.470 nan 8.360 nan 0.000 0.451 129 N N 0.009 118.563 118.700 -0.243 0.000 2.120 129 N HA -0.140 4.601 4.740 0.003 0.000 0.188 129 N C 1.527 176.818 175.510 -0.366 0.000 1.024 129 N CA 1.336 54.275 53.050 -0.184 0.000 0.852 129 N CB -0.525 37.967 38.487 0.008 0.000 1.003 129 N HN 0.285 nan 8.380 nan 0.000 0.424 130 A N 1.267 123.886 122.820 -0.334 0.000 1.883 130 A HA -0.124 4.198 4.320 0.003 0.000 0.217 130 A C 2.271 179.675 177.584 -0.301 0.000 1.186 130 A CA 1.071 52.878 52.037 -0.384 0.000 0.624 130 A CB -0.845 18.027 19.000 -0.214 0.000 0.822 130 A HN 0.330 nan 8.150 nan 0.000 0.444 131 L N -1.819 119.253 121.223 -0.250 0.000 2.056 131 L HA -0.142 4.200 4.340 0.003 0.000 0.207 131 L C 2.479 179.327 176.870 -0.036 0.000 1.078 131 L CA 1.737 56.483 54.840 -0.157 0.000 0.749 131 L CB -0.457 41.478 42.059 -0.206 0.000 0.901 131 L HN 0.501 nan 8.230 nan 0.000 0.433 132 Y N -0.037 120.178 120.300 -0.142 0.000 2.314 132 Y HA -0.055 4.496 4.550 0.002 0.000 0.293 132 Y C 2.678 178.470 175.900 -0.181 0.000 1.129 132 Y CA 0.399 58.432 58.100 -0.112 0.000 1.201 132 Y CB -1.265 37.160 38.460 -0.058 0.000 0.999 132 Y HN 0.223 nan 8.280 nan 0.000 0.541 133 A N 0.251 122.913 122.820 -0.263 0.000 1.877 133 A HA -0.151 4.170 4.320 0.003 0.000 0.216 133 A C 2.352 179.776 177.584 -0.267 0.000 1.186 133 A CA 1.547 53.173 52.037 -0.685 0.000 0.620 133 A CB -1.113 17.036 19.000 -1.419 0.000 0.822 133 A HN 0.423 nan 8.150 nan 0.000 0.443 134 L N 0.450 121.565 121.223 -0.180 0.000 2.046 134 L HA -0.199 4.142 4.340 0.003 0.000 0.208 134 L C 3.038 179.879 176.870 -0.048 0.000 1.077 134 L CA 1.657 56.466 54.840 -0.053 0.000 0.747 134 L CB -0.485 41.562 42.059 -0.020 0.000 0.896 134 L HN 0.593 nan 8.230 nan 0.000 0.432 135 S N -0.067 115.582 115.700 -0.085 0.000 2.368 135 S HA -0.121 4.351 4.470 0.003 0.000 0.224 135 S C 2.213 176.641 174.600 -0.287 0.000 1.029 135 S CA 0.709 58.742 58.200 -0.277 0.000 0.988 135 S CB -0.585 62.432 63.200 -0.306 0.000 0.838 135 S HN 0.354 nan 8.310 nan 0.000 0.462 136 A N 1.875 124.688 122.820 -0.012 0.000 1.892 136 A HA -0.033 4.288 4.320 0.003 0.000 0.218 136 A C 2.438 180.174 177.584 0.254 0.000 1.188 136 A CA 1.965 54.105 52.037 0.171 0.000 0.631 136 A CB -1.287 17.893 19.000 0.300 0.000 0.822 136 A HN 0.435 nan 8.150 nan 0.000 0.447 137 V N -0.202 119.865 119.914 0.254 0.000 2.295 137 V HA -0.171 3.950 4.120 0.003 0.000 0.246 137 V C 2.829 179.119 176.094 0.326 0.000 1.049 137 V CA 2.007 64.491 62.300 0.306 0.000 1.024 137 V CB -1.506 30.470 31.823 0.254 0.000 0.648 137 V HN 0.628 nan 8.190 nan 0.000 0.447 138 G N -1.232 107.675 108.800 0.180 0.000 2.421 138 G HA2 -0.254 3.707 3.960 0.003 0.000 0.216 138 G HA3 -0.254 3.707 3.960 0.003 0.000 0.216 138 G C 1.363 176.489 174.900 0.378 0.000 1.171 138 G CA 1.079 46.303 45.100 0.206 0.000 0.775 138 G HN 0.641 nan 8.290 nan 0.000 0.543 139 H N -1.314 117.904 119.070 0.247 0.000 2.357 139 H HA -0.036 4.522 4.556 0.003 0.000 0.301 139 H C 2.246 177.712 175.328 0.230 0.000 1.082 139 H CA 0.968 57.145 56.048 0.215 0.000 1.342 139 H CB -0.095 29.773 29.762 0.177 0.000 1.389 139 H HN 0.359 nan 8.280 nan 0.000 0.511 140 F N 1.808 121.932 119.950 0.291 0.000 2.095 140 F HA -0.241 4.288 4.527 0.003 0.000 0.298 140 F C 2.239 178.193 175.800 0.257 0.000 1.104 140 F CA 1.742 59.876 58.000 0.224 0.000 1.232 140 F CB -0.673 38.431 39.000 0.173 0.000 0.987 140 F HN -0.070 nan 8.300 nan 0.000 0.475 141 T N 1.480 116.120 114.554 0.145 0.000 2.737 141 T HA -0.181 4.171 4.350 0.003 0.000 0.265 141 T C 1.880 176.490 174.700 -0.151 0.000 1.038 141 T CA 1.520 63.647 62.100 0.044 0.000 1.144 141 T CB -0.660 68.404 68.868 0.326 0.000 0.866 141 T HN 0.295 nan 8.240 nan 0.000 0.434 142 L N 1.485 122.717 121.223 0.015 0.000 1.994 142 L HA 0.087 4.429 4.340 0.003 0.000 0.208 142 L C 2.638 179.458 176.870 -0.083 0.000 1.071 142 L CA 2.188 56.999 54.840 -0.049 0.000 0.745 142 L CB -1.224 40.932 42.059 0.162 0.000 0.892 142 L HN 0.288 nan 8.230 nan 0.000 0.431 143 G N -1.454 107.326 108.800 -0.033 0.000 2.469 143 G HA2 -0.285 3.677 3.960 0.003 0.000 0.220 143 G HA3 -0.285 3.677 3.960 0.003 0.000 0.220 143 G C 1.517 176.349 174.900 -0.114 0.000 1.136 143 G CA 1.061 46.132 45.100 -0.047 0.000 0.759 143 G HN 0.526 nan 8.290 nan 0.000 0.562 144 S N 0.062 115.624 115.700 -0.229 0.000 2.345 144 S HA -0.106 4.366 4.470 0.003 0.000 0.220 144 S C 2.487 176.968 174.600 -0.197 0.000 1.031 144 S CA 1.223 59.282 58.200 -0.236 0.000 0.996 144 S CB -0.436 62.544 63.200 -0.365 0.000 0.882 144 S HN 0.185 nan 8.310 nan 0.000 0.445 145 V N 2.449 122.204 119.914 -0.264 0.000 2.343 145 V HA -0.158 3.964 4.120 0.003 0.000 0.247 145 V C 2.244 178.241 176.094 -0.163 0.000 1.051 145 V CA 1.427 63.576 62.300 -0.251 0.000 1.036 145 V CB -0.918 30.702 31.823 -0.339 0.000 0.654 145 V HN 0.366 nan 8.190 nan 0.000 0.451 146 L N -0.216 120.927 121.223 -0.133 0.000 1.990 146 L HA -0.225 4.117 4.340 0.003 0.000 0.213 146 L C 2.736 179.566 176.870 -0.066 0.000 1.072 146 L CA 1.874 56.665 54.840 -0.082 0.000 0.755 146 L CB -0.685 41.341 42.059 -0.055 0.000 0.889 146 L HN 0.360 nan 8.230 nan 0.000 0.432 147 E N -0.531 119.630 120.200 -0.064 0.000 2.208 147 E HA -0.210 4.142 4.350 0.003 0.000 0.193 147 E C 1.613 178.187 176.600 -0.044 0.000 0.988 147 E CA 1.064 57.436 56.400 -0.046 0.000 0.828 147 E CB -0.144 29.531 29.700 -0.042 0.000 0.763 147 E HN 0.485 nan 8.360 nan 0.000 0.478 148 D N 1.485 121.843 120.400 -0.071 0.000 2.077 148 D HA -0.169 4.472 4.640 0.003 0.000 0.196 148 D C 1.936 178.213 176.300 -0.038 0.000 0.986 148 D CA 1.402 55.359 54.000 -0.072 0.000 0.829 148 D CB 0.029 40.769 40.800 -0.100 0.000 0.983 148 D HN 0.090 nan 8.370 nan 0.000 0.453 149 Q N -0.382 119.382 119.800 -0.060 0.000 2.084 149 Q HA -0.172 4.170 4.340 0.003 0.000 0.202 149 Q C 2.124 178.110 176.000 -0.024 0.000 0.978 149 Q CA 1.397 57.172 55.803 -0.047 0.000 0.844 149 Q CB -0.118 28.581 28.738 -0.065 0.000 0.898 149 Q HN 0.256 nan 8.270 nan 0.000 0.426 150 E N 0.141 120.326 120.200 -0.025 0.000 2.097 150 E HA -0.240 4.112 4.350 0.003 0.000 0.196 150 E C 1.652 178.242 176.600 -0.016 0.000 1.000 150 E CA 1.528 57.913 56.400 -0.025 0.000 0.804 150 E CB -0.107 29.576 29.700 -0.029 0.000 0.740 150 E HN 0.450 nan 8.360 nan 0.000 0.454 151 H N -0.651 118.364 119.070 -0.091 0.000 2.395 151 H HA 0.023 4.581 4.556 0.003 0.000 0.299 151 H C 2.027 177.308 175.328 -0.078 0.000 1.070 151 H CA 1.536 57.523 56.048 -0.101 0.000 1.356 151 H CB 0.222 29.894 29.762 -0.149 0.000 1.401 151 H HN 0.172 nan 8.280 nan 0.000 0.524 152 Q N -0.221 119.645 119.800 0.111 0.000 2.061 152 Q HA -0.163 4.179 4.340 0.003 0.000 0.204 152 Q C 2.452 178.454 176.000 0.004 0.000 0.984 152 Q CA 1.814 57.653 55.803 0.061 0.000 0.846 152 Q CB -0.038 28.707 28.738 0.013 0.000 0.902 152 Q HN 0.338 nan 8.270 nan 0.000 0.421 153 V N 1.525 121.426 119.914 -0.023 0.000 2.278 153 V HA -0.289 3.832 4.120 0.003 0.000 0.251 153 V C 1.210 177.266 176.094 -0.063 0.000 1.062 153 V CA 1.222 63.498 62.300 -0.041 0.000 1.038 153 V CB -1.135 30.661 31.823 -0.045 0.000 0.646 153 V HN 0.446 nan 8.190 nan 0.000 0.447 154 A N 1.100 123.852 122.820 -0.114 0.000 2.625 154 A HA 0.094 4.416 4.320 0.003 0.000 0.289 154 A C 0.480 178.006 177.584 -0.097 0.000 1.411 154 A CA 1.267 53.210 52.037 -0.156 0.000 1.035 154 A CB -0.683 18.116 19.000 -0.335 0.000 0.992 154 A HN 0.590 nan 8.150 nan 0.000 0.580 163 T N 2.998 117.562 114.554 0.017 0.000 2.649 163 T HA -0.161 4.191 4.350 0.003 0.000 0.268 163 T C 1.176 175.886 174.700 0.016 0.000 1.036 163 T CA 2.677 64.791 62.100 0.023 0.000 1.157 163 T CB -0.356 68.530 68.868 0.030 0.000 0.861 163 T HN 0.762 nan 8.240 nan 0.000 0.445 164 D N 0.368 120.775 120.400 0.011 0.000 2.348 164 D HA 0.057 4.699 4.640 0.003 0.000 0.216 164 D C 0.802 177.105 176.300 0.006 0.000 0.970 164 D CA 0.414 54.418 54.000 0.007 0.000 0.889 164 D CB 0.065 40.868 40.800 0.005 0.000 0.912 164 D HN 0.195 nan 8.370 nan 0.000 0.524 165 S N 0.256 115.959 115.700 0.005 0.000 2.475 165 S HA 0.583 5.055 4.470 0.003 0.000 0.249 165 S C -0.678 173.925 174.600 0.005 0.000 1.298 165 S CA -0.643 57.559 58.200 0.004 0.000 1.125 165 S CB -0.670 62.531 63.200 0.001 0.000 1.054 165 S HN 0.182 nan 8.310 nan 0.000 0.484 166 M N 1.551 121.156 119.600 0.007 0.000 3.118 166 M HA 0.544 5.026 4.480 0.003 0.000 0.276 166 M C -3.163 173.143 176.300 0.010 0.000 1.099 166 M CA -1.602 53.703 55.300 0.009 0.000 0.802 166 M CB 0.080 32.687 32.600 0.012 0.000 1.618 166 M HN 0.102 nan 8.290 nan 0.000 0.535 167 P HA 0.458 nan 4.420 nan 0.000 0.276 167 P C -2.356 174.951 177.300 0.012 0.000 1.252 167 P CA -1.136 61.971 63.100 0.010 0.000 0.802 167 P CB -0.190 31.516 31.700 0.010 0.000 1.035 168 P HA -0.182 nan 4.420 nan 0.000 0.211 168 P C 1.577 178.885 177.300 0.013 0.000 1.181 168 P CA 1.600 64.706 63.100 0.010 0.000 0.929 168 P CB -0.215 31.489 31.700 0.007 0.000 0.789 169 L N -2.000 119.231 121.223 0.013 0.000 2.017 169 L HA -0.161 4.181 4.340 0.003 0.000 0.208 169 L C 2.517 179.402 176.870 0.024 0.000 1.073 169 L CA 0.966 55.816 54.840 0.015 0.000 0.745 169 L CB -1.088 40.979 42.059 0.014 0.000 0.894 169 L HN -0.010 nan 8.230 nan 0.000 0.432 170 L N 0.058 121.297 121.223 0.027 0.000 2.046 170 L HA -0.203 4.139 4.340 0.003 0.000 0.208 170 L C 2.754 179.649 176.870 0.042 0.000 1.077 170 L CA 1.668 56.531 54.840 0.038 0.000 0.747 170 L CB -0.814 41.264 42.059 0.032 0.000 0.896 170 L HN 0.155 nan 8.230 nan 0.000 0.432 171 R N -0.420 120.099 120.500 0.031 0.000 2.083 171 R HA -0.197 4.145 4.340 0.003 0.000 0.237 171 R C 2.165 178.486 176.300 0.035 0.000 1.137 171 R CA 2.170 58.288 56.100 0.031 0.000 0.951 171 R CB -0.341 29.971 30.300 0.020 0.000 0.851 171 R HN 0.608 nan 8.270 nan 0.000 0.434 172 Q N -0.612 119.205 119.800 0.028 0.000 2.079 172 Q HA -0.078 4.264 4.340 0.003 0.000 0.200 172 Q C 2.149 178.173 176.000 0.040 0.000 0.974 172 Q CA 1.514 57.332 55.803 0.026 0.000 0.840 172 Q CB -0.116 28.631 28.738 0.014 0.000 0.898 172 Q HN 0.408 nan 8.270 nan 0.000 0.430 173 A N 0.976 123.826 122.820 0.050 0.000 1.877 173 A HA -0.177 4.145 4.320 0.003 0.000 0.216 173 A C 2.033 179.697 177.584 0.135 0.000 1.186 173 A CA 1.246 53.327 52.037 0.073 0.000 0.620 173 A CB -0.569 18.478 19.000 0.078 0.000 0.822 173 A HN 0.285 nan 8.150 nan 0.000 0.443 174 I N -0.711 119.939 120.570 0.134 0.000 2.286 174 I HA -0.199 3.973 4.170 0.003 0.000 0.245 174 I C 2.434 178.647 176.117 0.159 0.000 1.104 174 I CA 1.223 62.624 61.300 0.169 0.000 1.397 174 I CB -0.452 37.613 38.000 0.109 0.000 1.072 174 I HN 0.380 nan 8.210 nan 0.000 0.417 175 E N 0.851 121.113 120.200 0.103 0.000 2.114 175 E HA -0.280 4.072 4.350 0.003 0.000 0.199 175 E C 2.305 178.968 176.600 0.105 0.000 1.008 175 E CA 1.337 57.788 56.400 0.084 0.000 0.810 175 E CB -0.187 29.538 29.700 0.043 0.000 0.739 175 E HN 0.480 nan 8.360 nan 0.000 0.456 176 L N -0.086 121.195 121.223 0.097 0.000 2.046 176 L HA -0.191 4.150 4.340 0.003 0.000 0.208 176 L C 2.300 179.223 176.870 0.089 0.000 1.077 176 L CA 1.011 55.901 54.840 0.082 0.000 0.747 176 L CB -0.155 41.914 42.059 0.017 0.000 0.896 176 L HN 0.117 nan 8.230 nan 0.000 0.432 177 F N 0.985 120.943 119.950 0.013 0.000 2.134 177 F HA -0.267 4.261 4.527 0.003 0.000 0.299 177 F C 2.107 177.888 175.800 -0.032 0.000 1.097 177 F CA 1.942 59.926 58.000 -0.027 0.000 1.264 177 F CB -0.295 38.669 39.000 -0.061 0.000 1.001 177 F HN 0.195 nan 8.300 nan 0.000 0.479 178 D N -1.756 118.782 120.400 0.230 0.000 2.097 178 D HA -0.184 4.458 4.640 0.003 0.000 0.197 178 D C 2.081 178.471 176.300 0.151 0.000 0.984 178 D CA 1.504 55.594 54.000 0.150 0.000 0.826 178 D CB -0.365 40.508 40.800 0.122 0.000 0.973 178 D HN 0.242 nan 8.370 nan 0.000 0.460 179 H N 1.292 120.386 119.070 0.040 0.000 2.355 179 H HA -0.117 4.440 4.556 0.003 0.000 0.293 179 H C 0.173 175.504 175.328 0.005 0.000 1.060 179 H CA 1.831 57.888 56.048 0.015 0.000 1.167 179 H CB -0.595 29.169 29.762 0.002 0.000 1.376 179 H HN 0.163 nan 8.280 nan 0.000 0.549 180 Q N 0.668 120.361 119.800 -0.178 0.000 2.423 180 Q HA 0.319 4.661 4.340 0.003 0.000 0.235 180 Q C 1.032 176.972 176.000 -0.099 0.000 1.100 180 Q CA -0.062 55.599 55.803 -0.237 0.000 0.908 180 Q CB 1.191 29.784 28.738 -0.242 0.000 1.312 180 Q HN 0.534 nan 8.270 nan 0.000 0.497 181 G N 2.749 111.521 108.800 -0.046 0.000 2.041 181 G HA2 -0.177 3.784 3.960 0.003 0.000 0.187 181 G HA3 -0.177 3.784 3.960 0.003 0.000 0.187 181 G C 0.785 175.750 174.900 0.108 0.000 1.497 181 G CA 0.580 45.701 45.100 0.035 0.000 1.012 181 G HN 0.805 nan 8.290 nan 0.000 0.383 182 A N -1.519 121.361 122.820 0.100 0.000 2.140 182 A HA 0.300 4.622 4.320 0.003 0.000 0.209 182 A C 2.055 179.707 177.584 0.113 0.000 1.181 182 A CA 1.387 53.533 52.037 0.182 0.000 0.824 182 A CB -0.092 18.964 19.000 0.093 0.000 0.879 182 A HN 0.650 nan 8.150 nan 0.000 0.480 183 E N 0.644 120.878 120.200 0.057 0.000 2.077 183 E HA -0.129 4.223 4.350 0.003 0.000 0.193 183 E C -0.839 175.845 176.600 0.139 0.000 0.989 183 E CA 1.571 58.030 56.400 0.100 0.000 0.800 183 E CB -0.511 29.218 29.700 0.048 0.000 0.746 183 E HN 0.418 nan 8.360 nan 0.000 0.452 184 P HA -0.127 nan 4.420 nan 0.000 0.216 184 P C 0.979 178.303 177.300 0.040 0.000 1.153 184 P CA 1.961 65.069 63.100 0.013 0.000 0.848 184 P CB -0.092 31.563 31.700 -0.075 0.000 0.787 185 A N -1.084 121.734 122.820 -0.004 0.000 1.933 185 A HA -0.206 4.116 4.320 0.003 0.000 0.218 185 A C 2.108 179.852 177.584 0.267 0.000 1.175 185 A CA 1.421 53.493 52.037 0.058 0.000 0.628 185 A CB -1.800 17.209 19.000 0.014 0.000 0.814 185 A HN 0.178 nan 8.150 nan 0.000 0.444 186 F N 0.698 120.744 119.950 0.160 0.000 2.084 186 F HA -0.092 4.437 4.527 0.003 0.000 0.296 186 F C 1.885 177.850 175.800 0.276 0.000 1.111 186 F CA 1.605 59.758 58.000 0.254 0.000 1.224 186 F CB -0.402 38.643 39.000 0.075 0.000 0.991 186 F HN 0.132 nan 8.300 nan 0.000 0.471 187 L N -0.335 120.899 121.223 0.017 0.000 2.043 187 L HA -0.296 4.046 4.340 0.003 0.000 0.212 187 L C 2.543 179.325 176.870 -0.147 0.000 1.075 187 L CA 2.093 56.859 54.840 -0.124 0.000 0.752 187 L CB -1.175 40.892 42.059 0.014 0.000 0.891 187 L HN 0.286 nan 8.230 nan 0.000 0.432 188 H N -0.321 118.682 119.070 -0.112 0.000 2.357 188 H HA -0.082 4.475 4.556 0.002 0.000 0.301 188 H C 2.174 177.379 175.328 -0.204 0.000 1.082 188 H CA 1.512 57.482 56.048 -0.129 0.000 1.342 188 H CB -0.068 29.642 29.762 -0.087 0.000 1.389 188 H HN 0.246 nan 8.280 nan 0.000 0.511 189 G N 0.205 108.961 108.800 -0.073 0.000 2.422 189 G HA2 -0.224 3.738 3.960 0.003 0.000 0.218 189 G HA3 -0.224 3.738 3.960 0.003 0.000 0.218 189 G C 1.606 176.047 174.900 -0.766 0.000 1.140 189 G CA 0.819 45.647 45.100 -0.453 0.000 0.775 189 G HN 0.382 nan 8.290 nan 0.000 0.545 190 L N 0.589 121.466 121.223 -0.578 0.000 2.056 190 L HA 0.066 4.408 4.340 0.003 0.000 0.207 190 L C 2.582 179.223 176.870 -0.381 0.000 1.078 190 L CA 1.676 56.227 54.840 -0.482 0.000 0.749 190 L CB -0.441 41.321 42.059 -0.494 0.000 0.901 190 L HN 0.077 nan 8.230 nan 0.000 0.433 191 E N -0.147 119.837 120.200 -0.359 0.000 2.058 191 E HA -0.182 4.170 4.350 0.003 0.000 0.194 191 E C 2.231 178.621 176.600 -0.351 0.000 0.997 191 E CA 1.575 57.773 56.400 -0.335 0.000 0.801 191 E CB -0.621 28.853 29.700 -0.377 0.000 0.746 191 E HN 0.535 nan 8.360 nan 0.000 0.450 192 S N 1.373 116.845 115.700 -0.379 0.000 2.359 192 S HA -0.144 4.328 4.470 0.003 0.000 0.224 192 S C 2.232 176.592 174.600 -0.401 0.000 1.035 192 S CA 1.012 59.019 58.200 -0.322 0.000 1.018 192 S CB -0.416 62.631 63.200 -0.256 0.000 0.876 192 S HN 0.173 nan 8.310 nan 0.000 0.448 193 L N 0.846 121.752 121.223 -0.529 0.000 2.042 193 L HA -0.134 4.207 4.340 0.003 0.000 0.210 193 L C 2.320 178.479 176.870 -1.183 0.000 1.076 193 L CA 1.286 55.624 54.840 -0.837 0.000 0.749 193 L CB -0.555 41.099 42.059 -0.674 0.000 0.893 193 L HN 0.292 nan 8.230 nan 0.000 0.432 194 I N -1.025 119.187 120.570 -0.597 0.000 2.252 194 I HA -0.243 3.928 4.170 0.003 0.000 0.245 194 I C 2.728 178.791 176.117 -0.089 0.000 1.102 194 I CA 0.755 61.912 61.300 -0.238 0.000 1.385 194 I CB -0.246 37.676 38.000 -0.129 0.000 1.064 194 I HN 0.242 nan 8.210 nan 0.000 0.414 195 R N 0.832 121.235 120.500 -0.161 0.000 2.073 195 R HA -0.091 4.250 4.340 0.003 0.000 0.234 195 R C 2.319 178.610 176.300 -0.014 0.000 1.134 195 R CA 1.512 57.575 56.100 -0.063 0.000 0.952 195 R CB -1.692 28.546 30.300 -0.103 0.000 0.850 195 R HN 0.409 nan 8.270 nan 0.000 0.433 196 G N 1.038 109.759 108.800 -0.132 0.000 2.505 196 G HA2 -0.261 3.700 3.960 0.003 0.000 0.220 196 G HA3 -0.261 3.700 3.960 0.003 0.000 0.220 196 G C 1.208 176.213 174.900 0.174 0.000 1.145 196 G CA 0.808 45.880 45.100 -0.047 0.000 0.761 196 G HN 0.174 nan 8.290 nan 0.000 0.571 197 F N 1.128 121.190 119.950 0.186 0.000 2.102 197 F HA 0.043 4.572 4.527 0.003 0.000 0.298 197 F C 2.677 178.739 175.800 0.437 0.000 1.105 197 F CA 0.920 59.096 58.000 0.294 0.000 1.239 197 F CB -1.100 38.092 39.000 0.320 0.000 0.991 197 F HN 0.256 nan 8.300 nan 0.000 0.474 198 E N 0.087 120.675 120.200 0.647 0.000 2.118 198 E HA -0.161 4.191 4.350 0.003 0.000 0.195 198 E C 2.398 179.157 176.600 0.265 0.000 0.992 198 E CA 1.342 58.045 56.400 0.504 0.000 0.804 198 E CB -0.324 29.586 29.700 0.351 0.000 0.741 198 E HN 0.169 nan 8.360 nan 0.000 0.458 199 V N 1.301 121.338 119.914 0.206 0.000 2.343 199 V HA -0.252 3.870 4.120 0.003 0.000 0.247 199 V C 2.387 178.555 176.094 0.123 0.000 1.051 199 V CA 1.526 63.903 62.300 0.128 0.000 1.036 199 V CB -0.398 31.483 31.823 0.096 0.000 0.654 199 V HN 0.266 nan 8.190 nan 0.000 0.451 200 Q N -0.626 119.286 119.800 0.186 0.000 2.135 200 Q HA -0.174 4.168 4.340 0.003 0.000 0.204 200 Q C 2.293 178.324 176.000 0.052 0.000 0.981 200 Q CA 1.513 57.411 55.803 0.159 0.000 0.856 200 Q CB -0.353 28.542 28.738 0.262 0.000 0.902 200 Q HN 0.541 nan 8.270 nan 0.000 0.425 201 L N 0.669 121.895 121.223 0.005 0.000 2.131 201 L HA -0.147 4.195 4.340 0.003 0.000 0.210 201 L C 2.063 178.848 176.870 -0.143 0.000 1.092 201 L CA 1.768 56.447 54.840 -0.269 0.000 0.759 201 L CB -0.291 41.577 42.059 -0.318 0.000 0.903 201 L HN 0.329 nan 8.230 nan 0.000 0.435 202 T N -3.267 111.266 114.554 -0.034 0.000 3.144 202 T HA 0.309 4.660 4.350 0.003 0.000 0.249 202 T C 0.651 175.343 174.700 -0.013 0.000 1.089 202 T CA 0.100 62.188 62.100 -0.019 0.000 0.989 202 T CB -0.078 68.799 68.868 0.014 0.000 0.992 202 T HN 0.218 nan 8.240 nan 0.000 0.540 203 A N 1.080 123.893 122.820 -0.012 0.000 2.388 203 A HA 0.626 4.948 4.320 0.003 0.000 0.257 203 A C 1.365 178.939 177.584 -0.018 0.000 1.095 203 A CA -0.614 51.422 52.037 -0.002 0.000 0.791 203 A CB 0.120 19.129 19.000 0.015 0.000 1.029 203 A HN 0.453 nan 8.150 nan 0.000 0.489 204 L N 0.985 122.202 121.223 -0.011 0.000 2.083 204 L HA -0.025 4.317 4.340 0.003 0.000 0.209 204 L C 0.333 177.192 176.870 -0.017 0.000 1.083 204 L CA 1.148 55.979 54.840 -0.016 0.000 0.752 204 L CB -0.225 41.829 42.059 -0.009 0.000 0.899 204 L HN 0.569 nan 8.230 nan 0.000 0.433 205 L N -0.343 120.875 121.223 -0.008 0.000 2.406 205 L HA 0.273 4.615 4.340 0.003 0.000 0.270 205 L C -0.281 176.590 176.870 0.003 0.000 0.982 205 L CA -0.395 54.442 54.840 -0.006 0.000 0.843 205 L CB 1.888 43.947 42.059 -0.000 0.000 1.225 205 L HN 0.092 nan 8.230 nan 0.000 0.412 206 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 206 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 206 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 206 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 206 Q HN 0.000 nan 8.270 nan 0.000 0.481