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 3q1o_1_B DATA FIRST_RESID -1 DATA SEQUENCE HSLSSPNLSF YYNECERFES FLKNHHLHLE SFHPYLEKAF FEMVLNGGKR DATA SEQUENCE FRPKLFLAVL CALVGQKDYS NQQTEYFKIA LSIECLHTYS LIHDDLPCMD DATA SEQUENCE NAALRRNHPT LHAKYDETTA VLIGDALNTY SFELLSNALL ESHIIVELIK DATA SEQUENCE ILSANGGIKG MILGQALDCY FENTPLNLEQ LTFLHEHKTA KLISASLIMG DATA SEQUENCE LVASGIKDEE LFKWLQAFGL KMGLCFQVLD DIIDVTQDEE ESGKTTHLDS DATA SEQUENCE AKNSFVNLLG LERANNYAQT LKTEVLNDLD ALKPAYPLLQ ENLNALLNTL DATA SEQUENCE FKG 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.348 175.328 0.034 0.000 0.993 -1 H CA 0.000 56.062 56.048 0.023 0.000 1.023 -1 H CB 0.000 29.772 29.762 0.017 0.000 1.292 0 S N 1.730 117.545 115.700 0.192 0.000 2.672 0 S HA 0.455 4.924 4.470 -0.002 0.000 0.276 0 S C -0.880 173.828 174.600 0.181 0.000 1.207 0 S CA -0.717 57.573 58.200 0.151 0.000 1.002 0 S CB 0.656 63.921 63.200 0.108 0.000 0.998 0 S HN 0.470 nan 8.310 nan 0.000 0.542 1 L N 3.318 124.616 121.223 0.124 0.000 2.257 1 L HA 0.523 4.862 4.340 -0.002 0.000 0.290 1 L C -0.321 176.616 176.870 0.110 0.000 1.044 1 L CA 0.271 55.175 54.840 0.107 0.000 0.810 1 L CB 0.931 43.032 42.059 0.071 0.000 1.193 1 L HN 0.535 nan 8.230 nan 0.000 0.425 2 S N 2.590 118.371 115.700 0.134 0.000 2.562 2 S HA 0.448 4.917 4.470 -0.002 0.000 0.275 2 S C 0.110 174.752 174.600 0.070 0.000 1.281 2 S CA -0.398 57.876 58.200 0.123 0.000 1.045 2 S CB 0.992 64.306 63.200 0.190 0.000 0.962 2 S HN 0.881 nan 8.310 nan 0.000 0.503 3 S N 2.831 118.553 115.700 0.037 0.000 2.593 3 S HA 0.216 4.685 4.470 -0.002 0.000 0.269 3 S C -1.950 172.665 174.600 0.024 0.000 1.334 3 S CA -0.937 57.274 58.200 0.019 0.000 1.015 3 S CB 0.093 63.291 63.200 -0.002 0.000 0.912 3 S HN 0.335 nan 8.310 nan 0.000 0.541 4 P HA -0.162 nan 4.420 nan 0.000 0.216 4 P C 1.415 178.741 177.300 0.042 0.000 1.154 4 P CA 1.724 64.839 63.100 0.026 0.000 0.865 4 P CB -0.203 31.493 31.700 -0.007 0.000 0.789 5 N N -0.721 117.984 118.700 0.009 0.000 2.043 5 N HA -0.183 4.556 4.740 -0.002 0.000 0.193 5 N C 1.590 177.141 175.510 0.068 0.000 1.037 5 N CA 1.248 54.312 53.050 0.024 0.000 0.851 5 N CB -1.044 37.424 38.487 -0.031 0.000 1.027 5 N HN -0.098 nan 8.380 nan 0.000 0.422 6 L N 0.184 121.398 121.223 -0.015 0.000 2.046 6 L HA -0.000 4.338 4.340 -0.002 0.000 0.208 6 L C 2.398 179.162 176.870 -0.176 0.000 1.077 6 L CA 1.851 56.615 54.840 -0.128 0.000 0.747 6 L CB -1.335 40.617 42.059 -0.178 0.000 0.896 6 L HN 0.341 nan 8.230 nan 0.000 0.432 7 S N -1.326 114.372 115.700 -0.004 0.000 2.383 7 S HA -0.235 4.234 4.470 -0.002 0.000 0.227 7 S C 2.090 176.771 174.600 0.136 0.000 1.026 7 S CA 1.213 59.474 58.200 0.102 0.000 0.981 7 S CB -0.707 62.567 63.200 0.124 0.000 0.818 7 S HN 0.523 nan 8.310 nan 0.000 0.472 8 F N 1.584 121.531 119.950 -0.006 0.000 2.095 8 F HA -0.097 4.429 4.527 -0.001 0.000 0.298 8 F C 1.998 177.803 175.800 0.007 0.000 1.104 8 F CA 1.860 59.850 58.000 -0.016 0.000 1.232 8 F CB -1.091 37.868 39.000 -0.068 0.000 0.987 8 F HN 0.421 nan 8.300 nan 0.000 0.475 9 Y N 0.006 120.160 120.300 -0.244 0.000 2.114 9 Y HA -0.288 4.261 4.550 -0.002 0.000 0.284 9 Y C 2.248 178.066 175.900 -0.137 0.000 1.143 9 Y CA 1.977 59.884 58.100 -0.322 0.000 1.135 9 Y CB -1.425 36.881 38.460 -0.257 0.000 0.980 9 Y HN 0.141 nan 8.280 nan 0.000 0.499 10 Y N 0.946 121.042 120.300 -0.340 0.000 2.165 10 Y HA -0.268 4.281 4.550 -0.002 0.000 0.286 10 Y C 2.778 178.545 175.900 -0.221 0.000 1.155 10 Y CA 1.413 59.298 58.100 -0.357 0.000 1.164 10 Y CB -1.343 37.032 38.460 -0.143 0.000 0.978 10 Y HN 0.396 nan 8.280 nan 0.000 0.513 11 N N 0.056 118.768 118.700 0.020 0.000 2.188 11 N HA -0.160 4.579 4.740 -0.002 0.000 0.184 11 N C 1.494 177.001 175.510 -0.005 0.000 1.018 11 N CA 0.926 53.984 53.050 0.013 0.000 0.858 11 N CB 0.173 38.686 38.487 0.043 0.000 0.989 11 N HN 0.288 nan 8.380 nan 0.000 0.426 12 E N 0.667 120.795 120.200 -0.119 0.000 2.106 12 E HA -0.100 4.249 4.350 -0.002 0.000 0.192 12 E C 2.186 178.871 176.600 0.142 0.000 0.984 12 E CA 0.445 56.867 56.400 0.036 0.000 0.806 12 E CB -0.563 29.030 29.700 -0.179 0.000 0.750 12 E HN 0.460 nan 8.360 nan 0.000 0.458 13 C N 0.970 120.254 119.300 -0.026 0.000 2.429 13 C HA -0.098 4.361 4.460 -0.002 0.000 0.277 13 C C 2.515 177.537 174.990 0.053 0.000 1.262 13 C CA 0.609 59.621 59.018 -0.009 0.000 1.733 13 C CB -0.711 26.937 27.740 -0.154 0.000 2.010 13 C HN 0.492 nan 8.230 nan 0.000 0.483 14 E N 0.049 120.265 120.200 0.026 0.000 2.107 14 E HA -0.123 4.226 4.350 -0.002 0.000 0.191 14 E C 2.434 179.062 176.600 0.047 0.000 0.982 14 E CA 0.701 57.119 56.400 0.029 0.000 0.809 14 E CB -0.139 29.574 29.700 0.022 0.000 0.756 14 E HN 0.570 nan 8.360 nan 0.000 0.459 15 R N -0.067 120.496 120.500 0.104 0.000 2.115 15 R HA -0.108 4.231 4.340 -0.002 0.000 0.230 15 R C 2.207 178.484 176.300 -0.039 0.000 1.111 15 R CA 0.846 57.050 56.100 0.173 0.000 0.976 15 R CB -0.262 30.277 30.300 0.397 0.000 0.870 15 R HN 0.187 nan 8.270 nan 0.000 0.445 16 F N 2.227 121.868 119.950 -0.516 0.000 2.146 16 F HA -0.178 4.348 4.527 -0.002 0.000 0.298 16 F C 2.277 177.903 175.800 -0.291 0.000 1.096 16 F CA 1.698 59.129 58.000 -0.949 0.000 1.275 16 F CB -0.175 38.350 39.000 -0.792 0.000 1.008 16 F HN -0.114 nan 8.300 nan 0.000 0.480 17 E N -0.076 119.948 120.200 -0.293 0.000 2.110 17 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 17 E C 2.388 178.863 176.600 -0.208 0.000 0.988 17 E CA 1.482 57.715 56.400 -0.277 0.000 0.804 17 E CB -0.564 29.091 29.700 -0.075 0.000 0.745 17 E HN 0.350 nan 8.360 nan 0.000 0.458 18 S N -1.206 114.433 115.700 -0.101 0.000 2.383 18 S HA -0.136 4.333 4.470 -0.002 0.000 0.227 18 S C 1.806 176.408 174.600 0.003 0.000 1.026 18 S CA 1.039 59.228 58.200 -0.018 0.000 0.981 18 S CB -0.583 62.649 63.200 0.054 0.000 0.818 18 S HN 0.462 nan 8.310 nan 0.000 0.472 19 F N 2.007 121.859 119.950 -0.163 0.000 2.102 19 F HA -0.028 4.498 4.527 -0.002 0.000 0.298 19 F C 1.980 177.705 175.800 -0.126 0.000 1.105 19 F CA 1.800 59.747 58.000 -0.087 0.000 1.239 19 F CB -0.554 38.405 39.000 -0.068 0.000 0.991 19 F HN 0.288 nan 8.300 nan 0.000 0.474 20 L N 0.561 121.615 121.223 -0.283 0.000 2.042 20 L HA -0.262 4.076 4.340 -0.002 0.000 0.210 20 L C 2.558 179.390 176.870 -0.064 0.000 1.076 20 L CA 1.951 56.636 54.840 -0.258 0.000 0.749 20 L CB -0.604 41.158 42.059 -0.495 0.000 0.893 20 L HN 0.180 nan 8.230 nan 0.000 0.432 21 K N -0.436 119.908 120.400 -0.094 0.000 2.097 21 K HA -0.135 4.184 4.320 -0.002 0.000 0.205 21 K C 1.203 177.810 176.600 0.012 0.000 1.050 21 K CA 1.461 57.734 56.287 -0.024 0.000 0.938 21 K CB 0.051 32.532 32.500 -0.031 0.000 0.718 21 K HN 0.396 nan 8.250 nan 0.000 0.442 22 N N 0.257 118.947 118.700 -0.017 0.000 2.322 22 N HA -0.053 4.686 4.740 -0.002 0.000 0.194 22 N C -0.537 174.978 175.510 0.008 0.000 1.126 22 N CA 0.228 53.298 53.050 0.033 0.000 0.845 22 N CB -0.020 38.472 38.487 0.007 0.000 0.976 22 N HN 0.221 nan 8.380 nan 0.000 0.475 23 H N 1.100 120.033 119.070 -0.228 0.000 2.878 23 H HA 0.138 4.693 4.556 -0.002 0.000 0.290 23 H C -0.514 174.557 175.328 -0.429 0.000 1.065 23 H CA 0.263 56.090 56.048 -0.370 0.000 1.477 23 H CB -0.065 29.431 29.762 -0.443 0.000 1.484 23 H HN 0.109 nan 8.280 nan 0.000 0.504 24 H N 5.554 124.175 119.070 -0.748 0.000 2.505 24 H HA 0.220 4.775 4.556 -0.002 0.000 0.338 24 H C -0.850 174.000 175.328 -0.797 0.000 1.057 24 H CA -0.896 54.746 56.048 -0.677 0.000 1.202 24 H CB 1.906 31.369 29.762 -0.499 0.000 1.466 24 H HN 0.522 nan 8.280 nan 0.000 0.499 25 L N 4.692 125.528 121.223 -0.645 0.000 2.322 25 L HA 0.308 4.647 4.340 -0.002 0.000 0.281 25 L C -0.632 175.950 176.870 -0.481 0.000 1.014 25 L CA -0.604 53.951 54.840 -0.476 0.000 0.815 25 L CB 0.859 42.689 42.059 -0.383 0.000 1.247 25 L HN 0.613 nan 8.230 nan 0.000 0.421 26 H N 6.679 125.679 119.070 -0.117 0.000 2.519 26 H HA 0.370 4.925 4.556 -0.002 0.000 0.316 26 H C -0.929 174.334 175.328 -0.109 0.000 1.065 26 H CA -0.439 55.560 56.048 -0.083 0.000 1.264 26 H CB 1.791 31.520 29.762 -0.055 0.000 1.413 26 H HN 0.528 nan 8.280 nan 0.000 0.465 27 L N 3.299 124.511 121.223 -0.020 0.000 2.295 27 L HA 0.131 4.470 4.340 -0.002 0.000 0.281 27 L C 0.277 177.125 176.870 -0.038 0.000 1.018 27 L CA -0.703 54.092 54.840 -0.076 0.000 0.841 27 L CB 1.365 43.332 42.059 -0.153 0.000 1.218 27 L HN 0.504 nan 8.230 nan 0.000 0.424 28 E N 3.389 123.569 120.200 -0.033 0.000 1.941 28 E HA 0.318 4.667 4.350 -0.002 0.000 0.275 28 E C -0.749 175.820 176.600 -0.051 0.000 1.113 28 E CA -0.126 56.262 56.400 -0.020 0.000 0.878 28 E CB 0.511 30.206 29.700 -0.008 0.000 1.070 28 E HN 0.503 nan 8.360 nan 0.000 0.399 29 S N 2.594 118.260 115.700 -0.056 0.000 2.596 29 S HA 0.437 4.906 4.470 -0.002 0.000 0.270 29 S C -0.191 174.381 174.600 -0.047 0.000 1.155 29 S CA -0.960 57.152 58.200 -0.146 0.000 0.827 29 S CB 0.128 63.188 63.200 -0.234 0.000 1.130 29 S HN 0.398 nan 8.310 nan 0.000 0.467 30 F N 0.160 120.112 119.950 0.004 0.000 2.873 30 F HA 0.475 5.001 4.527 -0.002 0.000 0.289 30 F C 0.551 176.338 175.800 -0.021 0.000 1.206 30 F CA -0.717 57.279 58.000 -0.007 0.000 1.401 30 F CB -0.438 38.551 39.000 -0.019 0.000 0.996 30 F HN 0.686 nan 8.300 nan 0.000 0.511 31 H N 2.858 121.840 119.070 -0.146 0.000 2.517 31 H HA 0.290 4.845 4.556 -0.002 0.000 0.317 31 H C -1.751 173.489 175.328 -0.148 0.000 1.080 31 H CA -2.177 53.756 56.048 -0.192 0.000 1.301 31 H CB 2.082 31.663 29.762 -0.301 0.000 1.425 31 H HN 0.034 nan 8.280 nan 0.000 0.471 32 P HA -0.073 nan 4.420 nan 0.000 0.222 32 P C 0.156 177.576 177.300 0.199 0.000 1.153 32 P CA 1.074 64.217 63.100 0.072 0.000 0.798 32 P CB 0.109 31.855 31.700 0.077 0.000 0.796 33 Y N -4.274 116.192 120.300 0.275 0.000 2.476 33 Y HA 0.406 4.955 4.550 -0.002 0.000 0.261 33 Y C 1.534 177.408 175.900 -0.042 0.000 1.077 33 Y CA -0.597 57.577 58.100 0.123 0.000 1.240 33 Y CB -0.973 37.567 38.460 0.133 0.000 1.317 33 Y HN -0.298 nan 8.280 nan 0.000 0.540 34 L N 1.790 122.884 121.223 -0.215 0.000 2.079 34 L HA -0.146 4.193 4.340 -0.002 0.000 0.210 34 L C 2.496 179.284 176.870 -0.137 0.000 1.081 34 L CA 2.349 56.960 54.840 -0.382 0.000 0.752 34 L CB -0.483 41.045 42.059 -0.884 0.000 0.896 34 L HN 0.497 nan 8.230 nan 0.000 0.433 35 E N -0.719 119.427 120.200 -0.090 0.000 2.058 35 E HA -0.300 4.049 4.350 -0.002 0.000 0.194 35 E C 2.214 178.837 176.600 0.038 0.000 0.997 35 E CA 1.587 57.961 56.400 -0.043 0.000 0.801 35 E CB -0.058 29.625 29.700 -0.029 0.000 0.746 35 E HN 0.429 nan 8.360 nan 0.000 0.450 36 K N -0.666 119.775 120.400 0.069 0.000 2.167 36 K HA 0.014 4.333 4.320 -0.002 0.000 0.203 36 K C 1.886 178.549 176.600 0.104 0.000 1.052 36 K CA 0.731 57.072 56.287 0.090 0.000 0.956 36 K CB 0.057 32.627 32.500 0.117 0.000 0.735 36 K HN 0.128 nan 8.250 nan 0.000 0.451 37 A N 0.408 123.278 122.820 0.083 0.000 2.119 37 A HA -0.100 4.219 4.320 -0.002 0.000 0.216 37 A C 1.748 179.371 177.584 0.065 0.000 1.152 37 A CA 0.549 52.602 52.037 0.026 0.000 0.708 37 A CB -0.505 18.353 19.000 -0.238 0.000 0.805 37 A HN 0.426 nan 8.150 nan 0.000 0.460 38 F N -0.887 119.036 119.950 -0.044 0.000 2.102 38 F HA -0.058 4.468 4.527 -0.002 0.000 0.298 38 F C 1.422 177.263 175.800 0.069 0.000 1.105 38 F CA 1.498 59.482 58.000 -0.027 0.000 1.239 38 F CB -0.236 38.708 39.000 -0.094 0.000 0.991 38 F HN 0.214 nan 8.300 nan 0.000 0.474 39 F N 0.730 120.487 119.950 -0.322 0.000 2.641 39 F HA 0.234 4.760 4.527 -0.002 0.000 0.302 39 F C 1.952 177.610 175.800 -0.236 0.000 1.098 39 F CA -0.103 57.652 58.000 -0.408 0.000 1.318 39 F CB -0.598 38.247 39.000 -0.257 0.000 1.035 39 F HN 0.086 nan 8.300 nan 0.000 0.551 40 E N -0.335 119.799 120.200 -0.111 0.000 2.031 40 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 40 E C 2.116 178.584 176.600 -0.220 0.000 0.994 40 E CA 1.223 57.554 56.400 -0.115 0.000 0.800 40 E CB 0.052 29.749 29.700 -0.004 0.000 0.752 40 E HN 0.130 nan 8.360 nan 0.000 0.447 41 M N 0.465 119.939 119.600 -0.211 0.000 2.279 41 M HA -0.116 4.363 4.480 -0.002 0.000 0.264 41 M C 2.184 178.310 176.300 -0.291 0.000 1.062 41 M CA 0.809 55.981 55.300 -0.213 0.000 1.099 41 M CB -0.370 32.141 32.600 -0.149 0.000 1.394 41 M HN 0.109 nan 8.290 nan 0.000 0.426 42 V N 0.075 119.713 119.914 -0.460 0.000 2.307 42 V HA -0.243 3.876 4.120 -0.002 0.000 0.245 42 V C 2.371 178.191 176.094 -0.457 0.000 1.045 42 V CA 1.322 63.274 62.300 -0.579 0.000 1.024 42 V CB -0.599 30.508 31.823 -1.193 0.000 0.651 42 V HN 0.392 nan 8.190 nan 0.000 0.449 43 L N -0.005 120.952 121.223 -0.444 0.000 2.291 43 L HA -0.114 4.225 4.340 -0.002 0.000 0.214 43 L C 2.165 178.895 176.870 -0.233 0.000 1.120 43 L CA 1.260 55.939 54.840 -0.269 0.000 0.799 43 L CB -0.764 41.190 42.059 -0.175 0.000 0.925 43 L HN 0.461 nan 8.230 nan 0.000 0.446 44 N N -0.508 118.017 118.700 -0.292 0.000 2.205 44 N HA -0.055 4.684 4.740 -0.002 0.000 0.186 44 N C 0.879 176.306 175.510 -0.139 0.000 1.015 44 N CA 0.743 53.578 53.050 -0.358 0.000 0.862 44 N CB 0.112 38.371 38.487 -0.380 0.000 0.986 44 N HN 0.442 nan 8.380 nan 0.000 0.429 45 G N -1.414 107.327 108.800 -0.100 0.000 2.334 45 G HA2 0.390 4.349 3.960 -0.002 0.000 0.249 45 G HA3 0.390 4.349 3.960 -0.002 0.000 0.249 45 G C -1.166 173.726 174.900 -0.013 0.000 1.327 45 G CA -0.440 44.642 45.100 -0.030 0.000 0.979 45 G HN 0.501 nan 8.290 nan 0.000 0.471 46 G N -1.232 107.585 108.800 0.028 0.000 2.592 46 G HA2 0.312 4.271 3.960 -0.002 0.000 0.685 46 G HA3 0.312 4.271 3.960 -0.002 0.000 0.685 46 G C 0.251 175.203 174.900 0.088 0.000 1.278 46 G CA 0.492 45.634 45.100 0.069 0.000 0.822 46 G HN 0.929 nan 8.290 nan 0.000 0.652 47 K N 0.157 120.629 120.400 0.120 0.000 2.283 47 K HA -0.010 4.309 4.320 -0.002 0.000 0.202 47 K C 1.475 178.174 176.600 0.164 0.000 1.048 47 K CA 0.876 57.244 56.287 0.136 0.000 0.948 47 K CB -0.094 32.505 32.500 0.166 0.000 0.742 47 K HN 0.431 nan 8.250 nan 0.000 0.458 48 R N -1.549 119.050 120.500 0.166 0.000 3.656 48 R HA -0.178 4.161 4.340 -0.002 0.000 0.297 48 R C 0.500 176.878 176.300 0.130 0.000 1.166 48 R CA 0.375 56.572 56.100 0.162 0.000 0.799 48 R CB -2.873 27.557 30.300 0.217 0.000 1.285 48 R HN 0.278 nan 8.270 nan 0.000 0.477 49 F N 0.445 120.373 119.950 -0.036 0.000 2.126 49 F HA -0.145 4.381 4.527 -0.002 0.000 0.299 49 F C 2.057 177.777 175.800 -0.134 0.000 1.096 49 F CA 2.101 60.056 58.000 -0.074 0.000 1.255 49 F CB 0.040 38.950 39.000 -0.150 0.000 0.997 49 F HN 0.116 nan 8.300 nan 0.000 0.479 50 R N -0.199 120.166 120.500 -0.225 0.000 2.073 50 R HA -0.058 4.281 4.340 -0.002 0.000 0.229 50 R C -0.530 175.637 176.300 -0.221 0.000 1.120 50 R CA 1.552 57.471 56.100 -0.302 0.000 0.967 50 R CB -1.741 28.392 30.300 -0.277 0.000 0.862 50 R HN 0.262 nan 8.270 nan 0.000 0.436 51 P HA -0.129 nan 4.420 nan 0.000 0.218 51 P C 0.448 177.658 177.300 -0.151 0.000 1.149 51 P CA 1.333 64.269 63.100 -0.274 0.000 0.817 51 P CB 0.119 31.466 31.700 -0.589 0.000 0.785 52 K N -0.759 119.575 120.400 -0.110 0.000 2.148 52 K HA -0.033 4.286 4.320 -0.002 0.000 0.204 52 K C 1.968 178.561 176.600 -0.010 0.000 1.050 52 K CA 0.966 57.264 56.287 0.018 0.000 0.942 52 K CB -0.548 31.990 32.500 0.064 0.000 0.724 52 K HN 0.154 nan 8.250 nan 0.000 0.446 53 L N -0.202 120.884 121.223 -0.228 0.000 2.056 53 L HA -0.141 4.197 4.340 -0.002 0.000 0.207 53 L C 2.272 179.068 176.870 -0.123 0.000 1.078 53 L CA 1.038 55.733 54.840 -0.242 0.000 0.749 53 L CB -0.354 41.476 42.059 -0.382 0.000 0.901 53 L HN 0.133 nan 8.230 nan 0.000 0.433 54 F N 0.530 120.352 119.950 -0.212 0.000 2.102 54 F HA -0.208 4.318 4.527 -0.002 0.000 0.298 54 F C 2.146 177.860 175.800 -0.144 0.000 1.105 54 F CA 1.520 59.414 58.000 -0.176 0.000 1.239 54 F CB -0.005 38.885 39.000 -0.182 0.000 0.991 54 F HN -0.131 nan 8.300 nan 0.000 0.474 55 L N -0.072 121.075 121.223 -0.128 0.000 2.156 55 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 55 L C 2.806 179.552 176.870 -0.206 0.000 1.095 55 L CA 0.827 55.594 54.840 -0.121 0.000 0.770 55 L CB -1.089 41.067 42.059 0.163 0.000 0.914 55 L HN 0.247 nan 8.230 nan 0.000 0.439 56 A N -0.102 122.527 122.820 -0.319 0.000 1.940 56 A HA -0.161 4.157 4.320 -0.002 0.000 0.219 56 A C 2.324 179.598 177.584 -0.517 0.000 1.176 56 A CA 1.961 53.518 52.037 -0.799 0.000 0.631 56 A CB -0.745 17.850 19.000 -0.675 0.000 0.814 56 A HN 0.201 nan 8.150 nan 0.000 0.446 57 V N -0.720 118.958 119.914 -0.394 0.000 2.323 57 V HA -0.175 3.944 4.120 -0.002 0.000 0.244 57 V C 2.447 178.328 176.094 -0.355 0.000 1.041 57 V CA 1.788 63.880 62.300 -0.347 0.000 1.025 57 V CB -0.735 30.904 31.823 -0.305 0.000 0.656 57 V HN 0.543 nan 8.190 nan 0.000 0.451 58 L N -0.113 120.838 121.223 -0.453 0.000 2.027 58 L HA -0.152 4.187 4.340 -0.002 0.000 0.206 58 L C 2.389 179.117 176.870 -0.236 0.000 1.074 58 L CA 2.096 56.672 54.840 -0.441 0.000 0.745 58 L CB -0.702 40.920 42.059 -0.728 0.000 0.898 58 L HN 0.369 nan 8.230 nan 0.000 0.433 59 C N -0.767 118.411 119.300 -0.203 0.000 2.435 59 C HA -0.041 4.418 4.460 -0.002 0.000 0.279 59 C C 2.943 177.912 174.990 -0.035 0.000 1.321 59 C CA 0.524 59.494 59.018 -0.081 0.000 1.752 59 C CB -1.608 26.062 27.740 -0.117 0.000 1.959 59 C HN 0.685 nan 8.230 nan 0.000 0.500 60 A N 0.041 122.774 122.820 -0.146 0.000 1.929 60 A HA 0.043 4.362 4.320 -0.002 0.000 0.216 60 A C 2.069 179.598 177.584 -0.093 0.000 1.176 60 A CA 1.169 53.129 52.037 -0.130 0.000 0.628 60 A CB -0.382 18.504 19.000 -0.189 0.000 0.816 60 A HN 0.594 nan 8.150 nan 0.000 0.444 61 L N -0.443 120.715 121.223 -0.110 0.000 2.307 61 L HA 0.086 4.425 4.340 -0.002 0.000 0.211 61 L C -0.066 176.780 176.870 -0.038 0.000 1.099 61 L CA 0.058 54.856 54.840 -0.070 0.000 0.816 61 L CB 0.100 42.089 42.059 -0.117 0.000 0.952 61 L HN 0.085 nan 8.230 nan 0.000 0.455 62 V N 0.290 120.184 119.914 -0.034 0.000 2.481 62 V HA 0.409 4.528 4.120 -0.002 0.000 0.286 62 V C 0.720 176.819 176.094 0.010 0.000 1.042 62 V CA -0.853 61.461 62.300 0.023 0.000 0.928 62 V CB 1.134 33.013 31.823 0.094 0.000 0.986 62 V HN 0.204 nan 8.190 nan 0.000 0.462 63 G N 2.572 111.371 108.800 -0.001 0.000 2.380 63 G HA2 0.169 4.128 3.960 -0.002 0.000 0.242 63 G HA3 0.169 4.128 3.960 -0.002 0.000 0.242 63 G C 0.519 175.389 174.900 -0.050 0.000 1.298 63 G CA -0.236 44.831 45.100 -0.055 0.000 0.878 63 G HN 0.860 nan 8.290 nan 0.000 0.542 64 Q N 1.217 120.878 119.800 -0.231 0.000 2.368 64 Q HA -0.132 4.207 4.340 -0.002 0.000 0.210 64 Q C 2.194 178.175 176.000 -0.032 0.000 0.982 64 Q CA 1.254 56.854 55.803 -0.340 0.000 0.884 64 Q CB 0.048 28.285 28.738 -0.833 0.000 0.933 64 Q HN 0.663 nan 8.270 nan 0.000 0.460 65 K N 0.540 120.930 120.400 -0.018 0.000 2.044 65 K HA -0.092 4.227 4.320 -0.002 0.000 0.204 65 K C 1.296 177.942 176.600 0.076 0.000 1.049 65 K CA 1.441 57.747 56.287 0.030 0.000 0.945 65 K CB 0.122 32.622 32.500 0.000 0.000 0.724 65 K HN 0.158 nan 8.250 nan 0.000 0.440 66 D N -0.007 120.443 120.400 0.084 0.000 2.224 66 D HA -0.151 4.488 4.640 -0.002 0.000 0.205 66 D C 1.583 177.986 176.300 0.171 0.000 0.965 66 D CA 0.680 54.739 54.000 0.099 0.000 0.852 66 D CB -0.106 40.745 40.800 0.086 0.000 0.947 66 D HN 0.181 nan 8.370 nan 0.000 0.494 67 Y N 1.335 121.710 120.300 0.125 0.000 2.181 67 Y HA -0.209 4.340 4.550 -0.002 0.000 0.288 67 Y C 2.203 178.210 175.900 0.178 0.000 1.146 67 Y CA 1.311 59.559 58.100 0.247 0.000 1.164 67 Y CB -0.138 38.488 38.460 0.277 0.000 0.982 67 Y HN -0.146 nan 8.280 nan 0.000 0.515 68 S N 0.396 116.259 115.700 0.272 0.000 2.399 68 S HA -0.200 4.269 4.470 -0.002 0.000 0.231 68 S C 1.518 176.101 174.600 -0.028 0.000 1.022 68 S CA 1.504 59.792 58.200 0.146 0.000 0.983 68 S CB -0.551 62.751 63.200 0.170 0.000 0.803 68 S HN 0.633 nan 8.310 nan 0.000 0.480 69 N N 0.851 119.525 118.700 -0.044 0.000 2.223 69 N HA -0.077 4.662 4.740 -0.002 0.000 0.185 69 N C 1.280 176.669 175.510 -0.202 0.000 1.016 69 N CA 0.854 53.850 53.050 -0.090 0.000 0.863 69 N CB 0.026 38.478 38.487 -0.058 0.000 0.983 69 N HN 0.406 nan 8.380 nan 0.000 0.429 70 Q N -0.300 119.288 119.800 -0.353 0.000 2.135 70 Q HA 0.131 4.470 4.340 -0.002 0.000 0.231 70 Q C 0.905 176.344 176.000 -0.935 0.000 0.817 70 Q CA -0.239 55.189 55.803 -0.626 0.000 1.073 70 Q CB 0.787 29.062 28.738 -0.771 0.000 1.176 70 Q HN 0.317 nan 8.270 nan 0.000 0.478 71 Q N 0.447 119.821 119.800 -0.709 0.000 2.112 71 Q HA -0.196 4.143 4.340 -0.002 0.000 0.206 71 Q C 1.112 176.597 176.000 -0.857 0.000 0.987 71 Q CA 2.182 57.474 55.803 -0.851 0.000 0.858 71 Q CB 0.153 28.516 28.738 -0.625 0.000 0.905 71 Q HN 0.367 nan 8.270 nan 0.000 0.420 72 T N 1.238 115.469 114.554 -0.539 0.000 2.788 72 T HA -0.133 4.216 4.350 -0.002 0.000 0.268 72 T C 1.448 175.955 174.700 -0.322 0.000 1.044 72 T CA 1.378 63.263 62.100 -0.359 0.000 1.139 72 T CB -0.166 68.644 68.868 -0.097 0.000 0.867 72 T HN 0.350 nan 8.240 nan 0.000 0.454 73 E N 0.809 120.797 120.200 -0.354 0.000 2.072 73 E HA -0.059 4.290 4.350 -0.002 0.000 0.191 73 E C 2.010 178.519 176.600 -0.151 0.000 0.985 73 E CA 1.049 57.291 56.400 -0.264 0.000 0.801 73 E CB -0.553 28.939 29.700 -0.347 0.000 0.750 73 E HN 0.585 nan 8.360 nan 0.000 0.452 74 Y N -0.060 120.148 120.300 -0.152 0.000 2.274 74 Y HA -0.120 4.429 4.550 -0.002 0.000 0.290 74 Y C 2.176 178.188 175.900 0.188 0.000 1.145 74 Y CA 0.271 58.391 58.100 0.033 0.000 1.203 74 Y CB -0.598 37.801 38.460 -0.102 0.000 0.984 74 Y HN -0.012 nan 8.280 nan 0.000 0.533 75 F N 0.428 120.361 119.950 -0.028 0.000 2.186 75 F HA -0.115 4.411 4.527 -0.002 0.000 0.299 75 F C 2.051 177.773 175.800 -0.131 0.000 1.090 75 F CA 0.791 58.693 58.000 -0.164 0.000 1.307 75 F CB -0.911 37.630 39.000 -0.766 0.000 1.019 75 F HN 0.044 nan 8.300 nan 0.000 0.489 76 K N 0.213 120.623 120.400 0.017 0.000 2.057 76 K HA -0.151 4.168 4.320 -0.002 0.000 0.207 76 K C 2.078 178.704 176.600 0.042 0.000 1.049 76 K CA 1.483 57.848 56.287 0.130 0.000 0.931 76 K CB -0.370 32.195 32.500 0.108 0.000 0.714 76 K HN 0.236 nan 8.250 nan 0.000 0.440 77 I N 0.941 121.495 120.570 -0.027 0.000 2.252 77 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 77 I C 2.516 178.375 176.117 -0.430 0.000 1.102 77 I CA 1.068 62.238 61.300 -0.218 0.000 1.385 77 I CB -0.344 37.533 38.000 -0.206 0.000 1.064 77 I HN 0.120 nan 8.210 nan 0.000 0.414 78 A N 0.612 123.197 122.820 -0.392 0.000 1.898 78 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 78 A C 2.238 179.747 177.584 -0.124 0.000 1.181 78 A CA 1.340 53.094 52.037 -0.472 0.000 0.620 78 A CB -0.769 17.906 19.000 -0.541 0.000 0.819 78 A HN 0.361 nan 8.150 nan 0.000 0.442 79 L N 0.646 122.021 121.223 0.254 0.000 2.079 79 L HA -0.144 4.195 4.340 -0.002 0.000 0.210 79 L C 2.738 179.669 176.870 0.101 0.000 1.081 79 L CA 2.639 57.689 54.840 0.350 0.000 0.752 79 L CB -0.767 41.515 42.059 0.372 0.000 0.896 79 L HN 0.503 nan 8.230 nan 0.000 0.433 80 S N -0.739 114.940 115.700 -0.035 0.000 2.368 80 S HA -0.174 4.295 4.470 -0.002 0.000 0.224 80 S C 2.095 176.602 174.600 -0.154 0.000 1.029 80 S CA 1.447 59.567 58.200 -0.134 0.000 0.988 80 S CB -0.672 62.397 63.200 -0.218 0.000 0.838 80 S HN 0.500 nan 8.310 nan 0.000 0.462 81 I N 1.330 121.791 120.570 -0.182 0.000 2.286 81 I HA -0.119 4.050 4.170 -0.002 0.000 0.248 81 I C 2.877 178.967 176.117 -0.045 0.000 1.115 81 I CA 1.758 62.963 61.300 -0.158 0.000 1.392 81 I CB -0.456 37.401 38.000 -0.238 0.000 1.065 81 I HN 0.382 nan 8.210 nan 0.000 0.418 82 E N 0.766 120.970 120.200 0.006 0.000 2.072 82 E HA -0.167 4.182 4.350 -0.002 0.000 0.190 82 E C 2.232 178.876 176.600 0.073 0.000 0.982 82 E CA 1.389 57.843 56.400 0.090 0.000 0.803 82 E CB -0.276 29.527 29.700 0.172 0.000 0.755 82 E HN 0.438 nan 8.360 nan 0.000 0.453 83 C N 0.039 119.367 119.300 0.047 0.000 2.429 83 C HA -0.043 4.416 4.460 -0.002 0.000 0.277 83 C C 2.673 177.708 174.990 0.076 0.000 1.262 83 C CA 0.794 59.840 59.018 0.046 0.000 1.733 83 C CB -1.071 26.747 27.740 0.131 0.000 2.010 83 C HN 0.496 nan 8.230 nan 0.000 0.483 84 L N -0.139 121.124 121.223 0.066 0.000 2.109 84 L HA -0.132 4.207 4.340 -0.002 0.000 0.207 84 L C 2.650 179.630 176.870 0.184 0.000 1.086 84 L CA 1.859 56.806 54.840 0.177 0.000 0.760 84 L CB -0.571 41.519 42.059 0.052 0.000 0.910 84 L HN 0.473 nan 8.230 nan 0.000 0.437 85 H N -0.866 118.206 119.070 0.004 0.000 2.321 85 H HA -0.161 4.394 4.556 -0.002 0.000 0.300 85 H C 2.015 177.302 175.328 -0.068 0.000 1.087 85 H CA 2.333 58.355 56.048 -0.044 0.000 1.319 85 H CB -0.364 29.374 29.762 -0.041 0.000 1.379 85 H HN 0.247 nan 8.280 nan 0.000 0.501 86 T N 0.379 114.827 114.554 -0.177 0.000 2.720 86 T HA -0.231 4.118 4.350 -0.002 0.000 0.268 86 T C 1.713 176.304 174.700 -0.182 0.000 1.037 86 T CA 1.597 63.556 62.100 -0.236 0.000 1.144 86 T CB -0.781 67.986 68.868 -0.168 0.000 0.864 86 T HN 0.628 nan 8.240 nan 0.000 0.444 87 Y N 3.098 123.300 120.300 -0.163 0.000 2.165 87 Y HA -0.196 4.353 4.550 -0.002 0.000 0.286 87 Y C 2.545 178.337 175.900 -0.181 0.000 1.155 87 Y CA 1.453 59.451 58.100 -0.170 0.000 1.164 87 Y CB -1.029 37.337 38.460 -0.158 0.000 0.978 87 Y HN 0.266 nan 8.280 nan 0.000 0.513 88 S N 0.658 115.784 115.700 -0.956 0.000 2.399 88 S HA -0.164 4.305 4.470 -0.002 0.000 0.231 88 S C 1.892 176.256 174.600 -0.394 0.000 1.022 88 S CA 1.403 59.079 58.200 -0.873 0.000 0.983 88 S CB -1.074 61.781 63.200 -0.574 0.000 0.803 88 S HN 0.588 nan 8.310 nan 0.000 0.480 89 L N 0.657 121.676 121.223 -0.340 0.000 2.027 89 L HA 0.027 4.366 4.340 -0.002 0.000 0.206 89 L C 2.660 179.487 176.870 -0.071 0.000 1.074 89 L CA 1.269 55.988 54.840 -0.203 0.000 0.745 89 L CB -0.708 41.203 42.059 -0.248 0.000 0.898 89 L HN 0.278 nan 8.230 nan 0.000 0.433 90 I N -0.614 119.932 120.570 -0.040 0.000 2.163 90 I HA -0.362 3.807 4.170 -0.002 0.000 0.243 90 I C 2.458 178.709 176.117 0.224 0.000 1.085 90 I CA 1.602 62.967 61.300 0.107 0.000 1.347 90 I CB -0.526 37.556 38.000 0.138 0.000 1.044 90 I HN 0.326 nan 8.210 nan 0.000 0.408 91 H N -0.730 118.330 119.070 -0.016 0.000 2.502 91 H HA -0.145 4.410 4.556 -0.002 0.000 0.283 91 H C 1.725 177.039 175.328 -0.024 0.000 1.015 91 H CA 1.030 57.079 56.048 0.002 0.000 1.298 91 H CB 0.160 29.936 29.762 0.022 0.000 1.411 91 H HN 0.386 nan 8.280 nan 0.000 0.556 92 D N 0.567 121.005 120.400 0.064 0.000 2.123 92 D HA -0.130 4.509 4.640 -0.002 0.000 0.200 92 D C 1.489 177.812 176.300 0.038 0.000 0.976 92 D CA 0.998 55.012 54.000 0.023 0.000 0.831 92 D CB 0.050 40.840 40.800 -0.018 0.000 0.974 92 D HN 0.145 nan 8.370 nan 0.000 0.469 93 D N -0.096 120.346 120.400 0.071 0.000 2.310 93 D HA -0.028 4.611 4.640 -0.002 0.000 0.212 93 D C 0.470 176.838 176.300 0.114 0.000 0.965 93 D CA 0.120 54.204 54.000 0.139 0.000 0.879 93 D CB -0.197 40.722 40.800 0.198 0.000 0.921 93 D HN 0.333 nan 8.370 nan 0.000 0.510 94 L N 1.190 122.388 121.223 -0.042 0.000 2.573 94 L HA -0.079 4.260 4.340 -0.002 0.000 0.290 94 L C -0.995 175.689 176.870 -0.310 0.000 1.247 94 L CA -0.842 53.813 54.840 -0.309 0.000 0.876 94 L CB 0.280 42.225 42.059 -0.191 0.000 1.123 94 L HN -0.132 nan 8.230 nan 0.000 0.505 95 P HA -0.179 nan 4.420 nan 0.000 0.216 95 P C 1.394 178.633 177.300 -0.102 0.000 1.150 95 P CA 1.409 64.380 63.100 -0.215 0.000 0.843 95 P CB -0.042 31.544 31.700 -0.191 0.000 0.787 96 C N -4.444 114.794 119.300 -0.103 0.000 2.522 96 C HA 0.283 4.742 4.460 -0.002 0.000 0.271 96 C C 2.122 177.094 174.990 -0.030 0.000 1.425 96 C CA -0.194 58.791 59.018 -0.055 0.000 1.751 96 C CB -2.089 25.619 27.740 -0.053 0.000 1.775 96 C HN 0.125 nan 8.230 nan 0.000 0.557 97 M N 0.893 120.474 119.600 -0.032 0.000 3.033 97 M HA 0.264 4.743 4.480 -0.002 0.000 0.178 97 M C 0.958 177.286 176.300 0.047 0.000 1.565 97 M CA 1.047 56.350 55.300 0.006 0.000 1.488 97 M CB 0.396 32.997 32.600 0.001 0.000 0.877 97 M HN -0.056 nan 8.290 nan 0.000 0.542 98 D N -0.025 120.411 120.400 0.060 0.000 2.389 98 D HA 0.119 4.758 4.640 -0.002 0.000 0.206 98 D C -0.218 176.178 176.300 0.160 0.000 1.055 98 D CA 0.398 54.485 54.000 0.145 0.000 0.856 98 D CB 0.210 41.057 40.800 0.079 0.000 0.957 98 D HN 0.364 nan 8.370 nan 0.000 0.509 99 N N 0.424 119.174 118.700 0.084 0.000 2.740 99 N HA -0.189 4.550 4.740 -0.002 0.000 0.248 99 N C -0.695 174.910 175.510 0.158 0.000 1.062 99 N CA 0.706 53.809 53.050 0.087 0.000 0.704 99 N CB -1.181 37.338 38.487 0.052 0.000 0.968 99 N HN 0.206 nan 8.380 nan 0.000 0.547 100 A N -0.248 122.689 122.820 0.194 0.000 2.363 100 A HA 0.717 5.036 4.320 -0.002 0.000 0.270 100 A C 1.272 178.939 177.584 0.138 0.000 1.121 100 A CA 0.320 52.450 52.037 0.155 0.000 0.800 100 A CB 0.800 19.873 19.000 0.122 0.000 1.052 100 A HN 0.550 nan 8.150 nan 0.000 0.493 101 A N 1.838 124.688 122.820 0.049 0.000 2.220 101 A HA 0.496 4.814 4.320 -0.002 0.000 0.211 101 A C 0.296 177.839 177.584 -0.067 0.000 1.176 101 A CA 0.430 52.445 52.037 -0.036 0.000 0.834 101 A CB -0.104 18.884 19.000 -0.019 0.000 0.868 101 A HN 0.996 nan 8.150 nan 0.000 0.488 102 L N -0.856 120.352 121.223 -0.025 0.000 2.431 102 L HA 0.715 5.054 4.340 -0.002 0.000 0.266 102 L C -0.678 176.191 176.870 -0.002 0.000 0.978 102 L CA -0.453 54.374 54.840 -0.022 0.000 0.822 102 L CB 1.949 43.995 42.059 -0.021 0.000 1.310 102 L HN 0.213 nan 8.230 nan 0.000 0.409 103 R N 3.288 123.792 120.500 0.006 0.000 2.594 103 R HA 0.501 4.840 4.340 -0.002 0.000 0.265 103 R C -0.761 175.562 176.300 0.037 0.000 1.070 103 R CA -0.663 55.445 56.100 0.014 0.000 0.909 103 R CB 1.574 31.875 30.300 0.003 0.000 1.243 103 R HN 0.718 nan 8.270 nan 0.000 0.455 104 R N 2.748 123.270 120.500 0.036 0.000 3.531 104 R HA -0.232 4.107 4.340 -0.002 0.000 0.280 104 R C -0.612 175.775 176.300 0.145 0.000 1.130 104 R CA 0.853 56.989 56.100 0.060 0.000 0.757 104 R CB -1.625 28.687 30.300 0.020 0.000 1.218 104 R HN 0.917 nan 8.270 nan 0.000 0.454 105 N N -0.757 117.988 118.700 0.076 0.000 2.735 105 N HA -0.202 4.537 4.740 -0.002 0.000 0.248 105 N C -0.663 174.776 175.510 -0.119 0.000 1.083 105 N CA 1.847 54.899 53.050 0.003 0.000 0.703 105 N CB -0.743 37.737 38.487 -0.012 0.000 1.005 105 N HN 0.628 nan 8.380 nan 0.000 0.550 106 H N -1.936 117.106 119.070 -0.046 0.000 3.037 106 H HA 0.433 4.988 4.556 -0.002 0.000 0.355 106 H C -2.485 172.800 175.328 -0.073 0.000 1.263 106 H CA -1.100 54.914 56.048 -0.057 0.000 1.129 106 H CB 1.838 31.567 29.762 -0.054 0.000 1.861 106 H HN -0.152 nan 8.280 nan 0.000 0.546 107 P HA 0.069 nan 4.420 nan 0.000 0.272 107 P C -0.257 176.999 177.300 -0.073 0.000 1.223 107 P CA -0.444 62.619 63.100 -0.062 0.000 0.784 107 P CB 0.468 32.100 31.700 -0.113 0.000 0.923 108 T N -0.484 113.981 114.554 -0.148 0.000 2.802 108 T HA 0.135 4.484 4.350 -0.002 0.000 0.305 108 T C 1.453 176.042 174.700 -0.185 0.000 1.053 108 T CA -0.412 61.577 62.100 -0.184 0.000 1.058 108 T CB -0.002 68.664 68.868 -0.337 0.000 0.988 108 T HN 0.176 nan 8.240 nan 0.000 0.539 109 L N 1.052 122.256 121.223 -0.031 0.000 2.093 109 L HA -0.066 4.273 4.340 -0.002 0.000 0.208 109 L C 2.719 179.685 176.870 0.160 0.000 1.085 109 L CA 1.791 56.724 54.840 0.155 0.000 0.755 109 L CB -0.838 41.355 42.059 0.223 0.000 0.904 109 L HN 0.951 nan 8.230 nan 0.000 0.435 110 H N -1.659 117.477 119.070 0.111 0.000 2.524 110 H HA 0.131 4.686 4.556 -0.002 0.000 0.282 110 H C 1.987 177.340 175.328 0.040 0.000 1.016 110 H CA 0.805 56.906 56.048 0.087 0.000 1.270 110 H CB -0.139 29.661 29.762 0.063 0.000 1.394 110 H HN 0.215 nan 8.280 nan 0.000 0.568 111 A N 1.366 123.978 122.820 -0.347 0.000 1.861 111 A HA -0.027 4.292 4.320 -0.002 0.000 0.212 111 A C 2.255 179.720 177.584 -0.198 0.000 1.199 111 A CA 1.114 53.018 52.037 -0.223 0.000 0.613 111 A CB -0.440 18.395 19.000 -0.275 0.000 0.846 111 A HN 0.368 nan 8.150 nan 0.000 0.446 112 K N -2.239 117.985 120.400 -0.293 0.000 2.148 112 K HA -0.100 4.219 4.320 -0.002 0.000 0.204 112 K C 0.946 177.126 176.600 -0.700 0.000 1.050 112 K CA 1.447 57.414 56.287 -0.533 0.000 0.942 112 K CB -0.143 31.918 32.500 -0.732 0.000 0.724 112 K HN 0.586 nan 8.250 nan 0.000 0.446 113 Y N -0.149 120.075 120.300 -0.125 0.000 2.797 113 Y HA 0.218 4.767 4.550 -0.002 0.000 0.120 113 Y C 0.253 176.147 175.900 -0.010 0.000 0.876 113 Y CA -0.305 57.707 58.100 -0.148 0.000 1.835 113 Y CB 0.172 38.506 38.460 -0.209 0.000 1.190 113 Y HN 0.085 nan 8.280 nan 0.000 0.295 114 D N -0.861 119.701 120.400 0.271 0.000 2.643 114 D HA 0.110 4.749 4.640 -0.002 0.000 0.283 114 D C 0.247 176.678 176.300 0.218 0.000 1.242 114 D CA -0.446 53.677 54.000 0.205 0.000 0.863 114 D CB 1.735 42.643 40.800 0.180 0.000 1.382 114 D HN 0.379 nan 8.370 nan 0.000 0.444 115 E N -0.171 120.129 120.200 0.167 0.000 2.110 115 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 115 E C 1.399 178.060 176.600 0.100 0.000 0.988 115 E CA 1.748 58.220 56.400 0.118 0.000 0.804 115 E CB 0.090 29.817 29.700 0.045 0.000 0.745 115 E HN 0.473 nan 8.360 nan 0.000 0.458 116 T N -0.199 114.420 114.554 0.107 0.000 2.708 116 T HA -0.125 4.224 4.350 -0.002 0.000 0.266 116 T C 1.816 176.589 174.700 0.122 0.000 1.037 116 T CA 1.748 63.906 62.100 0.097 0.000 1.146 116 T CB -0.385 68.541 68.868 0.097 0.000 0.865 116 T HN 0.245 nan 8.240 nan 0.000 0.435 117 T N 1.841 116.494 114.554 0.166 0.000 2.833 117 T HA -0.029 4.320 4.350 -0.002 0.000 0.269 117 T C 2.283 177.081 174.700 0.164 0.000 1.054 117 T CA 1.129 63.332 62.100 0.171 0.000 1.135 117 T CB -0.405 68.607 68.868 0.240 0.000 0.869 117 T HN 0.417 nan 8.240 nan 0.000 0.466 118 A N 0.854 123.788 122.820 0.191 0.000 1.897 118 A HA 0.045 4.364 4.320 -0.002 0.000 0.215 118 A C 2.572 180.285 177.584 0.215 0.000 1.181 118 A CA 0.915 53.080 52.037 0.213 0.000 0.620 118 A CB -0.859 18.296 19.000 0.259 0.000 0.821 118 A HN 0.338 nan 8.150 nan 0.000 0.443 119 V N 0.347 120.333 119.914 0.120 0.000 2.287 119 V HA -0.272 3.847 4.120 -0.002 0.000 0.248 119 V C 2.554 178.815 176.094 0.279 0.000 1.053 119 V CA 2.092 64.440 62.300 0.079 0.000 1.027 119 V CB -0.770 31.038 31.823 -0.027 0.000 0.646 119 V HN 0.570 nan 8.190 nan 0.000 0.447 120 L N -1.040 120.290 121.223 0.178 0.000 2.156 120 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 120 L C 2.272 179.240 176.870 0.163 0.000 1.095 120 L CA 1.392 56.320 54.840 0.147 0.000 0.770 120 L CB -0.366 41.741 42.059 0.080 0.000 0.914 120 L HN 0.279 nan 8.230 nan 0.000 0.439 121 I N -0.480 120.200 120.570 0.183 0.000 2.480 121 I HA -0.097 4.072 4.170 -0.002 0.000 0.251 121 I C 2.594 178.826 176.117 0.192 0.000 1.124 121 I CA 0.956 62.373 61.300 0.193 0.000 1.444 121 I CB -0.555 37.538 38.000 0.154 0.000 1.098 121 I HN 0.207 nan 8.210 nan 0.000 0.428 122 G N 0.723 109.670 108.800 0.244 0.000 2.446 122 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.217 122 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.217 122 G C 1.263 176.172 174.900 0.014 0.000 1.168 122 G CA 1.082 46.278 45.100 0.160 0.000 0.771 122 G HN 0.253 nan 8.290 nan 0.000 0.551 123 D N 0.955 121.434 120.400 0.131 0.000 2.116 123 D HA -0.103 4.536 4.640 -0.002 0.000 0.193 123 D C 2.837 179.143 176.300 0.010 0.000 0.998 123 D CA 1.457 55.479 54.000 0.036 0.000 0.836 123 D CB -0.546 40.330 40.800 0.126 0.000 0.951 123 D HN 0.310 nan 8.370 nan 0.000 0.449 124 A N 0.286 123.175 122.820 0.114 0.000 1.902 124 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 124 A C 2.406 180.172 177.584 0.304 0.000 1.181 124 A CA 0.923 53.078 52.037 0.197 0.000 0.623 124 A CB -0.688 18.470 19.000 0.264 0.000 0.818 124 A HN 0.231 nan 8.150 nan 0.000 0.443 125 L N -0.676 120.685 121.223 0.230 0.000 2.240 125 L HA -0.123 4.216 4.340 -0.002 0.000 0.211 125 L C 2.409 179.326 176.870 0.077 0.000 1.106 125 L CA 1.167 56.126 54.840 0.198 0.000 0.793 125 L CB -0.498 41.600 42.059 0.065 0.000 0.927 125 L HN 0.612 nan 8.230 nan 0.000 0.446 126 N N -0.548 118.028 118.700 -0.207 0.000 2.043 126 N HA -0.202 4.537 4.740 -0.002 0.000 0.193 126 N C 1.572 177.093 175.510 0.019 0.000 1.037 126 N CA 1.941 54.745 53.050 -0.410 0.000 0.851 126 N CB 0.143 38.065 38.487 -0.942 0.000 1.027 126 N HN 0.176 nan 8.380 nan 0.000 0.422 127 T N -0.783 113.828 114.554 0.095 0.000 2.867 127 T HA -0.134 4.215 4.350 -0.002 0.000 0.268 127 T C 1.465 176.331 174.700 0.277 0.000 1.057 127 T CA 0.788 63.022 62.100 0.223 0.000 1.136 127 T CB -0.425 68.525 68.868 0.138 0.000 0.874 127 T HN 0.375 nan 8.240 nan 0.000 0.466 128 Y N 1.657 122.038 120.300 0.135 0.000 2.352 128 Y HA -0.137 4.412 4.550 -0.002 0.000 0.292 128 Y C 2.630 178.572 175.900 0.071 0.000 1.136 128 Y CA 0.725 58.922 58.100 0.161 0.000 1.227 128 Y CB -0.108 38.556 38.460 0.340 0.000 0.991 128 Y HN 0.112 nan 8.280 nan 0.000 0.545 129 S N 0.352 116.018 115.700 -0.058 0.000 2.372 129 S HA -0.238 4.231 4.470 -0.002 0.000 0.227 129 S C 1.502 175.828 174.600 -0.457 0.000 1.044 129 S CA 2.021 60.006 58.200 -0.359 0.000 1.050 129 S CB -0.663 62.163 63.200 -0.623 0.000 0.901 129 S HN 0.496 nan 8.310 nan 0.000 0.447 130 F N 1.275 121.199 119.950 -0.044 0.000 2.367 130 F HA 0.116 4.642 4.527 -0.002 0.000 0.298 130 F C 2.373 178.133 175.800 -0.067 0.000 1.094 130 F CA 0.463 58.437 58.000 -0.044 0.000 1.409 130 F CB -0.449 38.539 39.000 -0.021 0.000 1.064 130 F HN 0.218 nan 8.300 nan 0.000 0.528 131 E N 0.887 121.104 120.200 0.029 0.000 2.051 131 E HA -0.190 4.159 4.350 -0.002 0.000 0.192 131 E C 2.225 178.729 176.600 -0.160 0.000 0.991 131 E CA 1.141 57.507 56.400 -0.058 0.000 0.799 131 E CB -0.215 29.453 29.700 -0.054 0.000 0.748 131 E HN 0.379 nan 8.360 nan 0.000 0.449 132 L N 0.332 121.354 121.223 -0.336 0.000 2.046 132 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 132 L C 2.573 179.373 176.870 -0.116 0.000 1.077 132 L CA 0.458 55.139 54.840 -0.265 0.000 0.747 132 L CB -0.330 41.534 42.059 -0.326 0.000 0.896 132 L HN 0.277 nan 8.230 nan 0.000 0.432 133 L N -0.080 121.075 121.223 -0.113 0.000 2.046 133 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 133 L C 2.782 179.647 176.870 -0.008 0.000 1.077 133 L CA 2.212 57.017 54.840 -0.058 0.000 0.747 133 L CB -0.719 41.309 42.059 -0.052 0.000 0.896 133 L HN 0.380 nan 8.230 nan 0.000 0.432 134 S N -2.050 113.656 115.700 0.011 0.000 2.561 134 S HA -0.018 4.451 4.470 -0.002 0.000 0.225 134 S C 1.418 176.026 174.600 0.013 0.000 0.977 134 S CA 0.473 58.688 58.200 0.025 0.000 0.926 134 S CB -0.472 62.755 63.200 0.045 0.000 0.769 134 S HN 0.510 nan 8.310 nan 0.000 0.533 135 N N 1.493 120.195 118.700 0.002 0.000 2.236 135 N HA 0.306 5.045 4.740 -0.002 0.000 0.196 135 N C 0.047 175.565 175.510 0.014 0.000 1.114 135 N CA 0.326 53.384 53.050 0.013 0.000 0.859 135 N CB 0.733 39.233 38.487 0.022 0.000 0.982 135 N HN 0.514 nan 8.380 nan 0.000 0.493 136 A N 1.056 123.876 122.820 0.001 0.000 2.409 136 A HA 0.340 4.659 4.320 -0.002 0.000 0.267 136 A C 0.502 178.069 177.584 -0.029 0.000 1.127 136 A CA -0.278 51.751 52.037 -0.013 0.000 0.795 136 A CB -0.029 18.962 19.000 -0.014 0.000 1.061 136 A HN 0.235 nan 8.150 nan 0.000 0.502 137 L N 4.401 125.594 121.223 -0.051 0.000 2.480 137 L HA 0.197 4.536 4.340 -0.002 0.000 0.243 137 L C -0.137 176.682 176.870 -0.086 0.000 1.315 137 L CA 0.119 54.925 54.840 -0.056 0.000 1.231 137 L CB -1.127 40.901 42.059 -0.052 0.000 1.444 137 L HN 0.591 nan 8.230 nan 0.000 0.409 138 L N -0.452 120.731 121.223 -0.067 0.000 2.347 138 L HA 0.419 4.757 4.340 -0.002 0.000 0.268 138 L C 0.608 177.449 176.870 -0.048 0.000 1.019 138 L CA -1.057 53.744 54.840 -0.064 0.000 0.806 138 L CB 1.037 43.075 42.059 -0.035 0.000 1.339 138 L HN 0.253 nan 8.230 nan 0.000 0.463 139 E N -0.168 119.995 120.200 -0.061 0.000 2.413 139 E HA -0.016 4.333 4.350 -0.002 0.000 0.263 139 E C 0.742 177.297 176.600 -0.075 0.000 1.015 139 E CA -0.087 56.286 56.400 -0.045 0.000 0.916 139 E CB 0.852 30.528 29.700 -0.039 0.000 0.947 139 E HN 0.459 nan 8.360 nan 0.000 0.440 140 S N 1.978 117.692 115.700 0.023 0.000 2.372 140 S HA -0.246 4.222 4.470 -0.002 0.000 0.227 140 S C 1.772 176.396 174.600 0.040 0.000 1.044 140 S CA 1.696 59.920 58.200 0.041 0.000 1.050 140 S CB -0.419 62.827 63.200 0.077 0.000 0.901 140 S HN 0.670 nan 8.310 nan 0.000 0.447 141 H N 0.244 119.330 119.070 0.028 0.000 2.462 141 H HA 0.147 4.701 4.556 -0.002 0.000 0.292 141 H C 1.998 177.351 175.328 0.041 0.000 1.049 141 H CA 1.054 57.120 56.048 0.029 0.000 1.334 141 H CB -0.635 29.140 29.762 0.022 0.000 1.404 141 H HN 0.407 nan 8.280 nan 0.000 0.544 142 I N 0.858 121.121 120.570 -0.511 0.000 2.233 142 I HA -0.213 3.956 4.170 -0.002 0.000 0.243 142 I C 2.409 178.484 176.117 -0.069 0.000 1.093 142 I CA 0.515 61.653 61.300 -0.271 0.000 1.380 142 I CB -0.115 37.718 38.000 -0.279 0.000 1.067 142 I HN 0.113 nan 8.210 nan 0.000 0.413 143 I N 0.427 120.965 120.570 -0.053 0.000 2.127 143 I HA -0.239 3.930 4.170 -0.002 0.000 0.241 143 I C 2.705 178.842 176.117 0.034 0.000 1.075 143 I CA 1.503 62.805 61.300 0.004 0.000 1.334 143 I CB -1.226 36.777 38.000 0.005 0.000 1.040 143 I HN 0.056 nan 8.210 nan 0.000 0.405 144 V N 0.790 120.726 119.914 0.037 0.000 2.282 144 V HA -0.292 3.827 4.120 -0.002 0.000 0.249 144 V C 2.616 178.749 176.094 0.065 0.000 1.057 144 V CA 2.100 64.433 62.300 0.055 0.000 1.032 144 V CB -0.650 31.210 31.823 0.061 0.000 0.645 144 V HN 0.326 nan 8.190 nan 0.000 0.447 145 E N -0.099 120.139 120.200 0.064 0.000 2.106 145 E HA -0.142 4.207 4.350 -0.002 0.000 0.192 145 E C 2.027 178.685 176.600 0.096 0.000 0.984 145 E CA 1.125 57.574 56.400 0.081 0.000 0.806 145 E CB -0.303 29.447 29.700 0.083 0.000 0.750 145 E HN 0.575 nan 8.360 nan 0.000 0.458 146 L N -0.268 121.006 121.223 0.084 0.000 2.056 146 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 146 L C 2.304 179.236 176.870 0.103 0.000 1.078 146 L CA 0.891 55.783 54.840 0.085 0.000 0.749 146 L CB -0.347 41.747 42.059 0.059 0.000 0.901 146 L HN 0.172 nan 8.230 nan 0.000 0.433 147 I N -0.355 120.290 120.570 0.125 0.000 2.226 147 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 147 I C 2.574 178.796 176.117 0.174 0.000 1.100 147 I CA 1.292 62.716 61.300 0.206 0.000 1.374 147 I CB -0.292 37.822 38.000 0.190 0.000 1.057 147 I HN 0.183 nan 8.210 nan 0.000 0.413 148 K N 0.801 121.269 120.400 0.113 0.000 2.044 148 K HA -0.186 4.133 4.320 -0.002 0.000 0.210 148 K C 2.085 178.754 176.600 0.115 0.000 1.049 148 K CA 1.630 57.973 56.287 0.093 0.000 0.927 148 K CB -0.184 32.364 32.500 0.080 0.000 0.713 148 K HN 0.294 nan 8.250 nan 0.000 0.443 149 I N 0.445 121.091 120.570 0.126 0.000 2.233 149 I HA -0.261 3.908 4.170 -0.002 0.000 0.243 149 I C 2.278 178.465 176.117 0.117 0.000 1.093 149 I CA 0.554 61.926 61.300 0.120 0.000 1.380 149 I CB -0.185 37.887 38.000 0.119 0.000 1.067 149 I HN 0.105 nan 8.210 nan 0.000 0.413 150 L N 0.872 122.177 121.223 0.137 0.000 2.042 150 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 150 L C 2.788 179.827 176.870 0.282 0.000 1.076 150 L CA 2.363 57.294 54.840 0.152 0.000 0.749 150 L CB -0.716 41.390 42.059 0.078 0.000 0.893 150 L HN 0.400 nan 8.230 nan 0.000 0.432 151 S N -0.916 115.002 115.700 0.363 0.000 2.371 151 S HA -0.076 4.393 4.470 -0.002 0.000 0.224 151 S C 2.135 176.821 174.600 0.144 0.000 1.029 151 S CA 0.754 59.111 58.200 0.261 0.000 0.978 151 S CB -0.964 62.229 63.200 -0.012 0.000 0.833 151 S HN 0.463 nan 8.310 nan 0.000 0.466 152 A N 2.628 125.516 122.820 0.113 0.000 1.902 152 A HA -0.065 4.254 4.320 -0.002 0.000 0.217 152 A C 2.194 179.834 177.584 0.094 0.000 1.181 152 A CA 1.545 53.636 52.037 0.089 0.000 0.623 152 A CB -0.836 18.212 19.000 0.080 0.000 0.818 152 A HN 0.697 nan 8.150 nan 0.000 0.443 153 N N -0.864 117.893 118.700 0.095 0.000 2.395 153 N HA -0.046 4.693 4.740 -0.002 0.000 0.175 153 N C 1.573 177.137 175.510 0.091 0.000 1.029 153 N CA 0.830 53.922 53.050 0.069 0.000 0.897 153 N CB -0.001 38.508 38.487 0.036 0.000 0.991 153 N HN 0.490 nan 8.380 nan 0.000 0.441 154 G N 0.051 108.932 108.800 0.135 0.000 3.042 154 G HA2 0.198 4.157 3.960 -0.002 0.000 0.212 154 G HA3 0.198 4.157 3.960 -0.002 0.000 0.212 154 G C 0.652 175.669 174.900 0.195 0.000 1.166 154 G CA 0.005 45.207 45.100 0.171 0.000 0.767 154 G HN 0.230 nan 8.290 nan 0.000 0.546 155 G N 0.156 109.053 108.800 0.161 0.000 2.736 155 G HA2 0.372 4.331 3.960 -0.002 0.000 0.229 155 G HA3 0.372 4.331 3.960 -0.002 0.000 0.229 155 G C 0.851 175.825 174.900 0.123 0.000 1.380 155 G CA -0.306 44.879 45.100 0.142 0.000 1.040 155 G HN 0.001 nan 8.290 nan 0.000 0.568 156 I N -0.330 120.299 120.570 0.099 0.000 2.335 156 I HA -0.062 4.107 4.170 -0.002 0.000 0.251 156 I C 2.344 178.518 176.117 0.095 0.000 1.129 156 I CA 1.573 62.926 61.300 0.088 0.000 1.402 156 I CB 0.021 38.060 38.000 0.064 0.000 1.069 156 I HN 0.372 nan 8.210 nan 0.000 0.424 157 K N -0.297 120.164 120.400 0.102 0.000 2.459 157 K HA 0.153 4.472 4.320 -0.002 0.000 0.193 157 K C 1.319 178.030 176.600 0.185 0.000 1.030 157 K CA 0.599 56.960 56.287 0.124 0.000 1.026 157 K CB 0.187 32.749 32.500 0.104 0.000 0.809 157 K HN 0.534 nan 8.250 nan 0.000 0.504 158 G N 0.427 109.325 108.800 0.165 0.000 2.851 158 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.208 158 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.208 158 G C 0.832 175.836 174.900 0.174 0.000 1.894 158 G CA -0.310 44.889 45.100 0.165 0.000 0.732 158 G HN -0.043 nan 8.290 nan 0.000 0.802 159 M N -0.071 119.605 119.600 0.127 0.000 2.149 159 M HA 0.033 4.512 4.480 -0.002 0.000 0.261 159 M C 2.471 178.845 176.300 0.125 0.000 1.064 159 M CA 1.475 56.846 55.300 0.118 0.000 1.102 159 M CB -0.264 32.397 32.600 0.101 0.000 1.369 159 M HN 0.329 nan 8.290 nan 0.000 0.408 160 I N -0.036 120.612 120.570 0.131 0.000 2.353 160 I HA -0.280 3.889 4.170 -0.002 0.000 0.248 160 I C 2.165 178.347 176.117 0.108 0.000 1.119 160 I CA 0.502 61.876 61.300 0.123 0.000 1.417 160 I CB -0.254 37.828 38.000 0.137 0.000 1.078 160 I HN 0.310 nan 8.210 nan 0.000 0.421 161 L N 0.935 122.223 121.223 0.107 0.000 2.042 161 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 161 L C 2.273 179.199 176.870 0.093 0.000 1.076 161 L CA 2.293 57.180 54.840 0.079 0.000 0.749 161 L CB -1.309 40.774 42.059 0.040 0.000 0.893 161 L HN 0.220 nan 8.230 nan 0.000 0.432 162 G N -1.626 107.255 108.800 0.135 0.000 2.418 162 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.217 162 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.217 162 G C 1.434 176.417 174.900 0.138 0.000 1.158 162 G CA 0.473 45.667 45.100 0.158 0.000 0.771 162 G HN 0.442 nan 8.290 nan 0.000 0.545 163 Q N 0.344 120.214 119.800 0.117 0.000 2.119 163 Q HA 0.043 4.382 4.340 -0.002 0.000 0.201 163 Q C 2.948 179.008 176.000 0.099 0.000 0.972 163 Q CA 1.273 57.135 55.803 0.099 0.000 0.847 163 Q CB -0.434 28.352 28.738 0.079 0.000 0.903 163 Q HN 0.462 nan 8.270 nan 0.000 0.433 164 A N 0.640 123.519 122.820 0.098 0.000 1.930 164 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 164 A C 2.205 179.860 177.584 0.119 0.000 1.175 164 A CA 0.811 52.899 52.037 0.085 0.000 0.627 164 A CB -0.561 18.472 19.000 0.055 0.000 0.815 164 A HN 0.289 nan 8.150 nan 0.000 0.443 165 L N -0.746 120.576 121.223 0.165 0.000 2.093 165 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 165 L C 2.281 179.326 176.870 0.292 0.000 1.085 165 L CA 1.468 56.485 54.840 0.295 0.000 0.755 165 L CB -0.510 41.731 42.059 0.305 0.000 0.904 165 L HN 0.321 nan 8.230 nan 0.000 0.435 166 D N -0.563 119.946 120.400 0.181 0.000 2.178 166 D HA -0.165 4.474 4.640 -0.002 0.000 0.201 166 D C 2.133 178.504 176.300 0.118 0.000 0.980 166 D CA 1.113 55.195 54.000 0.136 0.000 0.842 166 D CB 0.085 40.950 40.800 0.107 0.000 0.948 166 D HN 0.312 nan 8.370 nan 0.000 0.472 167 C N -0.736 118.629 119.300 0.108 0.000 2.507 167 C HA 0.037 4.496 4.460 -0.002 0.000 0.280 167 C C 2.318 177.337 174.990 0.049 0.000 1.345 167 C CA -0.182 58.880 59.018 0.074 0.000 1.736 167 C CB -1.161 26.619 27.740 0.067 0.000 2.060 167 C HN 0.387 nan 8.230 nan 0.000 0.498 168 Y N 0.663 120.904 120.300 -0.099 0.000 2.200 168 Y HA -0.007 4.542 4.550 -0.002 0.000 0.290 168 Y C 1.362 177.047 175.900 -0.358 0.000 1.137 168 Y CA 1.509 59.438 58.100 -0.284 0.000 1.163 168 Y CB -0.325 37.856 38.460 -0.465 0.000 0.988 168 Y HN 0.308 nan 8.280 nan 0.000 0.518 169 F N 1.185 121.097 119.950 -0.063 0.000 2.713 169 F HA 0.173 4.699 4.527 -0.002 0.000 0.294 169 F C 1.714 177.454 175.800 -0.100 0.000 1.152 169 F CA -0.031 57.884 58.000 -0.142 0.000 1.385 169 F CB -0.635 38.343 39.000 -0.036 0.000 0.981 169 F HN 0.261 nan 8.300 nan 0.000 0.514 170 E N -0.764 119.452 120.200 0.027 0.000 2.347 170 E HA -0.154 4.195 4.350 -0.002 0.000 0.196 170 E C 0.574 177.179 176.600 0.009 0.000 1.008 170 E CA 1.272 57.692 56.400 0.033 0.000 0.852 170 E CB -0.352 29.367 29.700 0.033 0.000 0.783 170 E HN 0.476 nan 8.360 nan 0.000 0.505 171 N N -0.187 118.498 118.700 -0.025 0.000 2.184 171 N HA 0.072 4.811 4.740 -0.002 0.000 0.206 171 N C -0.938 174.563 175.510 -0.015 0.000 1.151 171 N CA -0.041 52.992 53.050 -0.029 0.000 0.878 171 N CB 1.248 39.702 38.487 -0.056 0.000 1.014 171 N HN -0.050 nan 8.380 nan 0.000 0.512 172 T N 2.471 117.037 114.554 0.021 0.000 2.767 172 T HA 0.316 4.665 4.350 -0.002 0.000 0.284 172 T C -2.692 172.008 174.700 0.001 0.000 0.973 172 T CA -1.497 60.627 62.100 0.039 0.000 0.996 172 T CB 1.841 70.809 68.868 0.167 0.000 0.927 172 T HN -0.077 nan 8.240 nan 0.000 0.456 173 P HA 0.382 nan 4.420 nan 0.000 0.287 173 P C -0.853 176.392 177.300 -0.092 0.000 1.294 173 P CA -0.466 62.601 63.100 -0.054 0.000 0.776 173 P CB 0.529 32.202 31.700 -0.044 0.000 0.889 174 L N 3.504 124.651 121.223 -0.126 0.000 2.322 174 L HA 0.387 4.726 4.340 -0.002 0.000 0.279 174 L C 1.230 178.011 176.870 -0.148 0.000 1.036 174 L CA -0.945 53.791 54.840 -0.173 0.000 0.807 174 L CB 0.856 42.778 42.059 -0.229 0.000 1.226 174 L HN 0.363 nan 8.230 nan 0.000 0.433 175 N N 1.290 119.911 118.700 -0.132 0.000 2.294 175 N HA 0.059 4.798 4.740 -0.002 0.000 0.248 175 N C 0.686 176.140 175.510 -0.094 0.000 1.300 175 N CA -0.623 52.368 53.050 -0.098 0.000 0.925 175 N CB 0.472 38.914 38.487 -0.075 0.000 1.188 175 N HN 0.471 nan 8.380 nan 0.000 0.512 176 L N -0.666 120.524 121.223 -0.055 0.000 2.042 176 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 176 L C 2.183 179.085 176.870 0.054 0.000 1.076 176 L CA 1.793 56.630 54.840 -0.004 0.000 0.749 176 L CB -1.193 40.858 42.059 -0.013 0.000 0.893 176 L HN 0.856 nan 8.230 nan 0.000 0.432 177 E N -0.988 119.232 120.200 0.033 0.000 2.051 177 E HA -0.268 4.081 4.350 -0.002 0.000 0.192 177 E C 2.049 178.688 176.600 0.064 0.000 0.991 177 E CA 1.569 58.008 56.400 0.065 0.000 0.799 177 E CB -0.079 29.640 29.700 0.031 0.000 0.748 177 E HN 0.678 nan 8.360 nan 0.000 0.449 178 Q N 0.079 119.862 119.800 -0.029 0.000 2.119 178 Q HA -0.157 4.182 4.340 -0.002 0.000 0.201 178 Q C 2.311 178.276 176.000 -0.057 0.000 0.972 178 Q CA 1.051 56.808 55.803 -0.078 0.000 0.847 178 Q CB -0.098 28.520 28.738 -0.200 0.000 0.903 178 Q HN 0.224 nan 8.270 nan 0.000 0.433 179 L N 0.341 121.484 121.223 -0.132 0.000 2.093 179 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 179 L C 2.066 178.851 176.870 -0.140 0.000 1.085 179 L CA 1.808 56.472 54.840 -0.294 0.000 0.755 179 L CB -0.645 41.110 42.059 -0.507 0.000 0.904 179 L HN 0.103 nan 8.230 nan 0.000 0.435 180 T N -0.766 113.879 114.554 0.152 0.000 2.708 180 T HA -0.224 4.125 4.350 -0.002 0.000 0.266 180 T C 1.645 176.500 174.700 0.259 0.000 1.037 180 T CA 1.877 64.177 62.100 0.333 0.000 1.146 180 T CB -0.528 68.538 68.868 0.329 0.000 0.865 180 T HN 0.370 nan 8.240 nan 0.000 0.435 181 F N 1.273 121.281 119.950 0.096 0.000 2.126 181 F HA -0.083 4.443 4.527 -0.002 0.000 0.299 181 F C 2.070 177.986 175.800 0.193 0.000 1.096 181 F CA 1.052 59.136 58.000 0.139 0.000 1.255 181 F CB -0.376 38.661 39.000 0.061 0.000 0.997 181 F HN 0.056 nan 8.300 nan 0.000 0.479 182 L N -0.653 120.715 121.223 0.242 0.000 2.046 182 L HA -0.267 4.072 4.340 -0.002 0.000 0.208 182 L C 2.506 179.448 176.870 0.120 0.000 1.077 182 L CA 1.543 56.450 54.840 0.112 0.000 0.747 182 L CB -0.681 41.324 42.059 -0.090 0.000 0.896 182 L HN 0.146 nan 8.230 nan 0.000 0.432 183 H N -0.350 118.818 119.070 0.164 0.000 2.470 183 H HA -0.068 4.487 4.556 -0.002 0.000 0.289 183 H C 2.113 177.493 175.328 0.086 0.000 1.033 183 H CA 1.087 57.226 56.048 0.152 0.000 1.331 183 H CB 0.018 29.924 29.762 0.240 0.000 1.414 183 H HN 0.503 nan 8.280 nan 0.000 0.545 184 E N -0.126 120.157 120.200 0.138 0.000 2.118 184 E HA -0.188 4.161 4.350 -0.002 0.000 0.195 184 E C 1.672 178.141 176.600 -0.219 0.000 0.992 184 E CA 1.280 57.627 56.400 -0.089 0.000 0.804 184 E CB 0.049 29.599 29.700 -0.250 0.000 0.741 184 E HN 0.626 nan 8.360 nan 0.000 0.458 185 H N -0.277 118.740 119.070 -0.088 0.000 2.370 185 H HA 0.072 4.627 4.556 -0.002 0.000 0.304 185 H C 1.910 177.253 175.328 0.024 0.000 1.055 185 H CA 1.024 57.036 56.048 -0.061 0.000 1.373 185 H CB 0.084 29.789 29.762 -0.096 0.000 1.423 185 H HN -0.097 nan 8.280 nan 0.000 0.533 186 K N -0.155 120.367 120.400 0.203 0.000 2.097 186 K HA -0.115 4.204 4.320 -0.002 0.000 0.206 186 K C 0.806 177.486 176.600 0.133 0.000 1.049 186 K CA 1.972 58.366 56.287 0.179 0.000 0.933 186 K CB 0.224 32.872 32.500 0.247 0.000 0.717 186 K HN 0.283 nan 8.250 nan 0.000 0.442 187 T N -1.437 113.188 114.554 0.119 0.000 3.176 187 T HA 0.207 4.556 4.350 -0.002 0.000 0.259 187 T C 1.531 176.232 174.700 0.001 0.000 0.978 187 T CA 0.264 62.408 62.100 0.074 0.000 1.050 187 T CB 0.214 69.148 68.868 0.109 0.000 1.136 187 T HN 0.214 nan 8.240 nan 0.000 0.465 188 A N 1.607 124.421 122.820 -0.010 0.000 1.968 188 A HA 0.042 4.361 4.320 -0.002 0.000 0.217 188 A C 2.126 179.649 177.584 -0.102 0.000 1.169 188 A CA 1.485 53.481 52.037 -0.068 0.000 0.638 188 A CB -0.347 18.605 19.000 -0.081 0.000 0.812 188 A HN 0.207 nan 8.150 nan 0.000 0.446 189 K N -0.596 119.744 120.400 -0.100 0.000 2.057 189 K HA -0.052 4.267 4.320 -0.002 0.000 0.207 189 K C 1.640 178.199 176.600 -0.068 0.000 1.049 189 K CA 1.152 57.378 56.287 -0.101 0.000 0.931 189 K CB -0.459 31.991 32.500 -0.084 0.000 0.714 189 K HN 0.373 nan 8.250 nan 0.000 0.440 190 L N 0.077 121.269 121.223 -0.052 0.000 2.313 190 L HA 0.122 4.461 4.340 -0.002 0.000 0.214 190 L C 1.710 178.515 176.870 -0.109 0.000 1.119 190 L CA 1.059 55.865 54.840 -0.057 0.000 0.809 190 L CB -0.065 41.977 42.059 -0.028 0.000 0.933 190 L HN 0.166 nan 8.230 nan 0.000 0.449 191 I N -1.946 118.546 120.570 -0.131 0.000 2.233 191 I HA -0.245 3.924 4.170 -0.002 0.000 0.243 191 I C 2.570 178.599 176.117 -0.146 0.000 1.093 191 I CA 1.258 62.460 61.300 -0.163 0.000 1.380 191 I CB -0.226 37.688 38.000 -0.142 0.000 1.067 191 I HN 0.217 nan 8.210 nan 0.000 0.413 192 S N 0.516 116.137 115.700 -0.132 0.000 2.382 192 S HA -0.186 4.283 4.470 -0.002 0.000 0.228 192 S C 2.200 176.726 174.600 -0.124 0.000 1.027 192 S CA 1.448 59.568 58.200 -0.133 0.000 0.991 192 S CB -0.204 62.912 63.200 -0.140 0.000 0.823 192 S HN 0.465 nan 8.310 nan 0.000 0.469 193 A N 0.679 123.441 122.820 -0.097 0.000 1.902 193 A HA -0.022 4.297 4.320 -0.002 0.000 0.217 193 A C 2.403 179.953 177.584 -0.058 0.000 1.181 193 A CA 2.026 54.022 52.037 -0.068 0.000 0.623 193 A CB -1.104 17.873 19.000 -0.037 0.000 0.818 193 A HN 0.569 nan 8.150 nan 0.000 0.443 194 S N -0.077 115.577 115.700 -0.076 0.000 2.370 194 S HA -0.125 4.344 4.470 -0.002 0.000 0.226 194 S C 1.825 176.437 174.600 0.021 0.000 1.033 194 S CA 1.564 59.739 58.200 -0.042 0.000 1.011 194 S CB -0.457 62.669 63.200 -0.122 0.000 0.852 194 S HN 0.511 nan 8.310 nan 0.000 0.457 195 L N 1.455 122.644 121.223 -0.057 0.000 2.005 195 L HA -0.056 4.283 4.340 -0.002 0.000 0.207 195 L C 2.395 179.206 176.870 -0.098 0.000 1.072 195 L CA 1.235 56.034 54.840 -0.069 0.000 0.744 195 L CB -0.694 41.338 42.059 -0.044 0.000 0.895 195 L HN 0.401 nan 8.230 nan 0.000 0.433 196 I N -3.410 117.063 120.570 -0.160 0.000 2.493 196 I HA -0.233 3.936 4.170 -0.002 0.000 0.254 196 I C 2.389 178.486 176.117 -0.034 0.000 1.160 196 I CA 1.287 62.436 61.300 -0.250 0.000 1.445 196 I CB -0.392 37.243 38.000 -0.608 0.000 1.086 196 I HN 0.218 nan 8.210 nan 0.000 0.433 197 M N 1.858 121.493 119.600 0.058 0.000 2.213 197 M HA -0.036 4.443 4.480 -0.002 0.000 0.263 197 M C 2.350 178.834 176.300 0.307 0.000 1.062 197 M CA 1.920 57.337 55.300 0.195 0.000 1.105 197 M CB -0.683 32.015 32.600 0.163 0.000 1.385 197 M HN 0.502 nan 8.290 nan 0.000 0.417 198 G N 0.511 109.401 108.800 0.149 0.000 2.418 198 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 198 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 198 G C 1.383 176.149 174.900 -0.223 0.000 1.158 198 G CA 0.717 45.630 45.100 -0.311 0.000 0.771 198 G HN 0.354 nan 8.290 nan 0.000 0.545 199 L N 0.785 121.942 121.223 -0.110 0.000 2.027 199 L HA 0.032 4.370 4.340 -0.002 0.000 0.206 199 L C 2.899 179.781 176.870 0.019 0.000 1.074 199 L CA 1.435 56.237 54.840 -0.064 0.000 0.745 199 L CB -0.621 41.424 42.059 -0.023 0.000 0.898 199 L HN 0.075 nan 8.230 nan 0.000 0.433 200 V N 0.315 120.285 119.914 0.093 0.000 2.295 200 V HA -0.299 3.820 4.120 -0.002 0.000 0.246 200 V C 2.806 178.950 176.094 0.084 0.000 1.049 200 V CA 1.740 64.113 62.300 0.121 0.000 1.024 200 V CB -1.361 30.563 31.823 0.167 0.000 0.648 200 V HN 0.619 nan 8.190 nan 0.000 0.447 201 A N 0.454 123.335 122.820 0.102 0.000 2.019 201 A HA -0.182 4.136 4.320 -0.002 0.000 0.219 201 A C 2.504 180.117 177.584 0.047 0.000 1.164 201 A CA 1.966 54.079 52.037 0.127 0.000 0.644 201 A CB -0.629 18.529 19.000 0.264 0.000 0.805 201 A HN 0.702 nan 8.150 nan 0.000 0.449 202 S N -1.749 113.915 115.700 -0.060 0.000 2.423 202 S HA 0.253 4.722 4.470 -0.002 0.000 0.231 202 S C 1.712 176.324 174.600 0.019 0.000 1.014 202 S CA 1.469 59.629 58.200 -0.068 0.000 0.965 202 S CB -0.466 62.665 63.200 -0.114 0.000 0.785 202 S HN 1.908 nan 8.310 nan 0.000 0.495 203 G N 0.890 109.712 108.800 0.037 0.000 2.217 203 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.246 203 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.246 203 G C 0.109 175.044 174.900 0.058 0.000 0.990 203 G CA 0.072 45.208 45.100 0.059 0.000 0.627 203 G HN 0.586 nan 8.290 nan 0.000 0.522 204 I N 2.133 122.726 120.570 0.038 0.000 2.598 204 I HA 0.161 4.330 4.170 -0.002 0.000 0.284 204 I C 0.262 176.410 176.117 0.051 0.000 1.140 204 I CA 0.159 61.483 61.300 0.041 0.000 1.420 204 I CB 0.663 38.678 38.000 0.025 0.000 1.387 204 I HN -0.067 nan 8.210 nan 0.000 0.553 205 K N 5.713 126.145 120.400 0.054 0.000 2.264 205 K HA 0.335 4.654 4.320 -0.002 0.000 0.277 205 K C -0.931 175.703 176.600 0.056 0.000 1.067 205 K CA -0.397 55.920 56.287 0.049 0.000 0.900 205 K CB 1.262 33.784 32.500 0.036 0.000 1.124 205 K HN 0.428 nan 8.250 nan 0.000 0.469 206 D N 2.636 123.075 120.400 0.065 0.000 2.318 206 D HA 0.068 4.707 4.640 -0.002 0.000 0.233 206 D C 0.487 176.848 176.300 0.102 0.000 1.348 206 D CA -0.175 53.874 54.000 0.081 0.000 0.983 206 D CB 0.888 41.747 40.800 0.099 0.000 1.416 206 D HN 0.227 nan 8.370 nan 0.000 0.558 207 E N 1.433 121.677 120.200 0.072 0.000 2.110 207 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 207 E C 1.147 177.838 176.600 0.152 0.000 0.988 207 E CA 0.928 57.373 56.400 0.076 0.000 0.804 207 E CB 0.459 30.167 29.700 0.013 0.000 0.745 207 E HN 0.552 nan 8.360 nan 0.000 0.458 208 E N 0.461 120.738 120.200 0.129 0.000 2.106 208 E HA -0.143 4.205 4.350 -0.002 0.000 0.192 208 E C 2.182 178.892 176.600 0.183 0.000 0.984 208 E CA 0.323 56.810 56.400 0.146 0.000 0.806 208 E CB -0.351 29.418 29.700 0.114 0.000 0.750 208 E HN 0.162 nan 8.360 nan 0.000 0.458 209 L N 0.203 121.506 121.223 0.134 0.000 2.056 209 L HA -0.056 4.283 4.340 -0.002 0.000 0.207 209 L C 2.208 179.174 176.870 0.159 0.000 1.078 209 L CA 1.251 56.127 54.840 0.059 0.000 0.749 209 L CB -0.744 41.195 42.059 -0.200 0.000 0.901 209 L HN 0.002 nan 8.230 nan 0.000 0.433 210 F N 0.702 120.671 119.950 0.032 0.000 2.063 210 F HA -0.338 4.188 4.527 -0.002 0.000 0.298 210 F C 2.419 178.264 175.800 0.075 0.000 1.109 210 F CA 2.285 60.311 58.000 0.043 0.000 1.212 210 F CB -0.152 38.865 39.000 0.029 0.000 0.973 210 F HN 0.038 nan 8.300 nan 0.000 0.480 211 K N -1.284 119.326 120.400 0.350 0.000 2.148 211 K HA -0.236 4.082 4.320 -0.002 0.000 0.204 211 K C 1.905 178.592 176.600 0.145 0.000 1.050 211 K CA 1.573 57.997 56.287 0.229 0.000 0.942 211 K CB -0.613 32.016 32.500 0.214 0.000 0.724 211 K HN 0.508 nan 8.250 nan 0.000 0.446 212 W N 1.577 122.888 121.300 0.019 0.000 2.358 212 W HA -0.146 4.514 4.660 -0.001 0.000 0.303 212 W C 1.481 177.992 176.519 -0.012 0.000 1.208 212 W CA 1.186 58.529 57.345 -0.003 0.000 1.274 212 W CB -0.118 29.322 29.460 -0.034 0.000 1.138 212 W HN -0.080 nan 8.180 nan 0.000 0.515 213 L N 0.123 121.456 121.223 0.183 0.000 2.109 213 L HA -0.208 4.131 4.340 -0.002 0.000 0.207 213 L C 2.672 179.466 176.870 -0.125 0.000 1.086 213 L CA 1.530 56.395 54.840 0.042 0.000 0.760 213 L CB -0.938 41.124 42.059 0.006 0.000 0.910 213 L HN 0.089 nan 8.230 nan 0.000 0.437 214 Q N -0.188 119.499 119.800 -0.189 0.000 2.030 214 Q HA -0.255 4.083 4.340 -0.002 0.000 0.204 214 Q C 2.316 178.217 176.000 -0.166 0.000 0.986 214 Q CA 2.167 57.856 55.803 -0.191 0.000 0.843 214 Q CB -0.160 28.488 28.738 -0.150 0.000 0.904 214 Q HN 0.540 nan 8.270 nan 0.000 0.420 215 A N -0.218 122.497 122.820 -0.176 0.000 1.933 215 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 215 A C 1.829 179.249 177.584 -0.273 0.000 1.175 215 A CA 1.223 53.139 52.037 -0.202 0.000 0.628 215 A CB -0.837 18.046 19.000 -0.195 0.000 0.814 215 A HN 0.598 nan 8.150 nan 0.000 0.444 216 F N 1.124 120.720 119.950 -0.590 0.000 2.186 216 F HA 0.034 4.560 4.527 -0.002 0.000 0.299 216 F C 2.228 177.829 175.800 -0.331 0.000 1.090 216 F CA 1.363 58.987 58.000 -0.626 0.000 1.307 216 F CB -0.593 37.760 39.000 -1.078 0.000 1.019 216 F HN 0.190 nan 8.300 nan 0.000 0.489 217 G N 0.438 109.080 108.800 -0.263 0.000 2.422 217 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.218 217 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.218 217 G C 1.649 176.399 174.900 -0.250 0.000 1.140 217 G CA 0.871 45.817 45.100 -0.257 0.000 0.775 217 G HN 0.445 nan 8.290 nan 0.000 0.545 218 L N 0.304 121.394 121.223 -0.223 0.000 2.017 218 L HA 0.020 4.359 4.340 -0.002 0.000 0.208 218 L C 2.812 179.574 176.870 -0.181 0.000 1.073 218 L CA 1.853 56.586 54.840 -0.178 0.000 0.745 218 L CB -0.198 41.770 42.059 -0.152 0.000 0.894 218 L HN 0.065 nan 8.230 nan 0.000 0.432 219 K N -1.379 118.871 120.400 -0.249 0.000 2.031 219 K HA -0.110 4.209 4.320 -0.002 0.000 0.205 219 K C 2.116 178.553 176.600 -0.272 0.000 1.049 219 K CA 1.241 57.381 56.287 -0.245 0.000 0.939 219 K CB -0.252 32.092 32.500 -0.259 0.000 0.717 219 K HN 0.269 nan 8.250 nan 0.000 0.438 220 M N 0.450 119.788 119.600 -0.436 0.000 2.149 220 M HA -0.110 4.369 4.480 -0.002 0.000 0.261 220 M C 2.238 178.485 176.300 -0.089 0.000 1.064 220 M CA 1.550 56.660 55.300 -0.317 0.000 1.102 220 M CB -1.168 31.153 32.600 -0.465 0.000 1.369 220 M HN 0.279 nan 8.290 nan 0.000 0.408 221 G N -0.592 108.145 108.800 -0.105 0.000 2.402 221 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.216 221 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.216 221 G C 1.537 176.454 174.900 0.028 0.000 1.162 221 G CA 0.362 45.449 45.100 -0.022 0.000 0.777 221 G HN 0.361 nan 8.290 nan 0.000 0.539 222 L N 0.200 121.415 121.223 -0.014 0.000 2.017 222 L HA -0.025 4.314 4.340 -0.002 0.000 0.208 222 L C 2.924 179.750 176.870 -0.072 0.000 1.073 222 L CA 1.311 56.154 54.840 0.006 0.000 0.745 222 L CB -0.590 41.461 42.059 -0.014 0.000 0.894 222 L HN 0.293 nan 8.230 nan 0.000 0.432 223 C N -1.244 117.998 119.300 -0.098 0.000 2.413 223 C HA -0.233 4.226 4.460 -0.002 0.000 0.276 223 C C 2.758 177.656 174.990 -0.152 0.000 1.248 223 C CA 0.867 59.814 59.018 -0.119 0.000 1.742 223 C CB -1.026 26.702 27.740 -0.021 0.000 2.017 223 C HN 0.645 nan 8.230 nan 0.000 0.481 224 F N 1.047 120.856 119.950 -0.235 0.000 2.186 224 F HA -0.143 4.383 4.527 -0.002 0.000 0.299 224 F C 2.422 178.061 175.800 -0.268 0.000 1.090 224 F CA 2.183 59.994 58.000 -0.315 0.000 1.307 224 F CB -0.439 38.372 39.000 -0.314 0.000 1.019 224 F HN 0.179 nan 8.300 nan 0.000 0.489 225 Q N 0.298 120.075 119.800 -0.038 0.000 2.083 225 Q HA -0.088 4.251 4.340 -0.002 0.000 0.198 225 Q C 2.107 178.006 176.000 -0.168 0.000 0.969 225 Q CA 1.939 57.662 55.803 -0.134 0.000 0.838 225 Q CB -0.646 27.987 28.738 -0.175 0.000 0.900 225 Q HN 0.330 nan 8.270 nan 0.000 0.436 226 V N 0.499 120.313 119.914 -0.165 0.000 2.287 226 V HA -0.262 3.857 4.120 -0.002 0.000 0.248 226 V C 2.268 178.249 176.094 -0.189 0.000 1.053 226 V CA 1.748 63.947 62.300 -0.167 0.000 1.027 226 V CB -0.591 31.028 31.823 -0.340 0.000 0.646 226 V HN 0.367 nan 8.190 nan 0.000 0.447 227 L N -0.051 120.975 121.223 -0.328 0.000 2.191 227 L HA -0.192 4.147 4.340 -0.002 0.000 0.212 227 L C 2.249 178.887 176.870 -0.387 0.000 1.103 227 L CA 1.839 56.435 54.840 -0.406 0.000 0.769 227 L CB -0.516 41.177 42.059 -0.610 0.000 0.908 227 L HN 0.435 nan 8.230 nan 0.000 0.438 228 D N -0.231 119.916 120.400 -0.422 0.000 2.149 228 D HA -0.187 4.452 4.640 -0.002 0.000 0.201 228 D C 1.689 177.878 176.300 -0.184 0.000 0.972 228 D CA 0.959 54.746 54.000 -0.355 0.000 0.835 228 D CB 0.203 40.779 40.800 -0.374 0.000 0.966 228 D HN 0.142 nan 8.370 nan 0.000 0.476 229 D N -0.148 120.184 120.400 -0.113 0.000 2.144 229 D HA -0.114 4.525 4.640 -0.002 0.000 0.199 229 D C 2.133 178.418 176.300 -0.026 0.000 0.984 229 D CA 0.622 54.609 54.000 -0.021 0.000 0.834 229 D CB -0.176 40.683 40.800 0.098 0.000 0.955 229 D HN 0.368 nan 8.370 nan 0.000 0.465 230 I N 0.497 121.032 120.570 -0.059 0.000 2.179 230 I HA -0.225 3.944 4.170 -0.002 0.000 0.242 230 I C 2.369 178.439 176.117 -0.079 0.000 1.088 230 I CA 0.641 61.904 61.300 -0.062 0.000 1.357 230 I CB -0.106 37.840 38.000 -0.090 0.000 1.051 230 I HN -0.036 nan 8.210 nan 0.000 0.409 231 I N 0.830 121.326 120.570 -0.124 0.000 2.248 231 I HA -0.370 3.799 4.170 -0.002 0.000 0.248 231 I C 2.174 178.247 176.117 -0.073 0.000 1.107 231 I CA 1.728 62.956 61.300 -0.119 0.000 1.373 231 I CB -0.358 37.539 38.000 -0.172 0.000 1.055 231 I HN 0.306 nan 8.210 nan 0.000 0.418 232 D N -0.021 120.344 120.400 -0.058 0.000 2.144 232 D HA -0.150 4.489 4.640 -0.002 0.000 0.199 232 D C 2.031 178.326 176.300 -0.009 0.000 0.984 232 D CA 1.154 55.139 54.000 -0.024 0.000 0.834 232 D CB 0.217 41.013 40.800 -0.006 0.000 0.955 232 D HN 0.113 nan 8.370 nan 0.000 0.465 233 V N -0.683 119.224 119.914 -0.012 0.000 2.795 233 V HA -0.043 4.076 4.120 -0.002 0.000 0.243 233 V C 2.206 178.292 176.094 -0.014 0.000 1.069 233 V CA 1.605 63.902 62.300 -0.005 0.000 1.089 233 V CB 0.086 31.911 31.823 0.004 0.000 0.756 233 V HN 0.227 nan 8.190 nan 0.000 0.471 234 T N -0.293 114.245 114.554 -0.026 0.000 2.995 234 T HA -0.009 4.340 4.350 -0.002 0.000 0.269 234 T C 0.717 175.399 174.700 -0.030 0.000 1.091 234 T CA 0.856 62.938 62.100 -0.029 0.000 1.128 234 T CB -0.041 68.802 68.868 -0.041 0.000 0.891 234 T HN 0.465 nan 8.240 nan 0.000 0.492 235 Q N 1.195 120.976 119.800 -0.033 0.000 2.387 235 Q HA 0.367 4.706 4.340 -0.002 0.000 0.273 235 Q C -1.092 174.893 176.000 -0.024 0.000 1.089 235 Q CA -1.068 54.716 55.803 -0.032 0.000 0.824 235 Q CB 1.606 30.318 28.738 -0.043 0.000 1.367 235 Q HN 0.331 nan 8.270 nan 0.000 0.443 236 D N -0.081 120.306 120.400 -0.022 0.000 2.388 236 D HA 0.049 4.688 4.640 -0.002 0.000 0.254 236 D C 0.143 176.432 176.300 -0.019 0.000 1.111 236 D CA -0.389 53.600 54.000 -0.018 0.000 0.993 236 D CB 0.856 41.645 40.800 -0.018 0.000 1.118 236 D HN 0.532 nan 8.370 nan 0.000 0.502 237 E N -0.572 119.618 120.200 -0.017 0.000 2.333 237 E HA -0.146 4.203 4.350 -0.002 0.000 0.198 237 E C 0.854 177.440 176.600 -0.023 0.000 1.007 237 E CA 0.827 57.217 56.400 -0.018 0.000 0.845 237 E CB 0.098 29.789 29.700 -0.016 0.000 0.766 237 E HN 0.527 nan 8.360 nan 0.000 0.507 238 E N -0.097 120.087 120.200 -0.026 0.000 2.474 238 E HA -0.021 4.328 4.350 -0.002 0.000 0.195 238 E C 1.475 178.060 176.600 -0.026 0.000 1.039 238 E CA 0.044 56.427 56.400 -0.029 0.000 0.881 238 E CB 0.423 30.105 29.700 -0.030 0.000 0.970 238 E HN 0.186 nan 8.360 nan 0.000 0.486 239 E N -0.097 120.088 120.200 -0.025 0.000 2.228 239 E HA -0.057 4.292 4.350 -0.002 0.000 0.197 239 E C 1.912 178.495 176.600 -0.029 0.000 0.909 239 E CA 0.729 57.113 56.400 -0.026 0.000 0.911 239 E CB 0.276 29.959 29.700 -0.029 0.000 0.887 239 E HN 0.158 nan 8.360 nan 0.000 0.481 240 S N -0.827 114.855 115.700 -0.030 0.000 2.436 240 S HA 0.087 4.556 4.470 -0.002 0.000 0.228 240 S C 1.695 176.283 174.600 -0.020 0.000 1.014 240 S CA 0.980 59.160 58.200 -0.034 0.000 0.950 240 S CB 0.301 63.478 63.200 -0.037 0.000 0.784 240 S HN 0.484 nan 8.310 nan 0.000 0.504 241 G N 1.500 110.291 108.800 -0.015 0.000 2.176 241 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.253 241 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.253 241 G C -0.082 174.817 174.900 -0.000 0.000 0.979 241 G CA 0.490 45.587 45.100 -0.005 0.000 0.641 241 G HN 0.978 nan 8.290 nan 0.000 0.530 242 K N -0.679 119.719 120.400 -0.004 0.000 2.480 242 K HA 0.706 5.025 4.320 -0.002 0.000 0.258 242 K C -0.567 176.038 176.600 0.007 0.000 0.990 242 K CA -0.683 55.606 56.287 0.003 0.000 0.857 242 K CB 1.019 33.522 32.500 0.004 0.000 1.384 242 K HN -0.010 nan 8.250 nan 0.000 0.446 243 T N 2.169 116.735 114.554 0.021 0.000 2.853 243 T HA 0.070 4.419 4.350 -0.002 0.000 0.298 243 T C -0.269 174.462 174.700 0.052 0.000 0.978 243 T CA 0.036 62.157 62.100 0.035 0.000 1.152 243 T CB 0.350 69.250 68.868 0.053 0.000 0.914 243 T HN 0.489 nan 8.240 nan 0.000 0.539 244 T N 4.029 118.610 114.554 0.044 0.000 2.901 244 T HA 0.100 4.449 4.350 -0.002 0.000 0.301 244 T C 0.364 175.128 174.700 0.107 0.000 1.012 244 T CA -0.251 61.884 62.100 0.058 0.000 1.135 244 T CB 0.257 69.142 68.868 0.028 0.000 0.936 244 T HN 0.552 nan 8.240 nan 0.000 0.539 245 H N 1.402 120.472 119.070 0.001 0.000 2.597 245 H HA 0.433 4.988 4.556 -0.002 0.000 0.370 245 H C 0.189 175.518 175.328 0.002 0.000 1.281 245 H CA -0.856 55.195 56.048 0.005 0.000 1.422 245 H CB 0.355 30.122 29.762 0.009 0.000 1.524 245 H HN 0.437 nan 8.280 nan 0.000 0.607 246 L N 1.878 122.881 121.223 -0.367 0.000 2.456 246 L HA 0.010 4.348 4.340 -0.002 0.000 0.272 246 L C 1.501 178.316 176.870 -0.092 0.000 1.189 246 L CA -0.370 54.337 54.840 -0.222 0.000 0.846 246 L CB 0.383 42.269 42.059 -0.289 0.000 1.111 246 L HN 0.674 nan 8.230 nan 0.000 0.475 247 D N 1.001 121.371 120.400 -0.051 0.000 2.204 247 D HA -0.190 4.449 4.640 -0.002 0.000 0.189 247 D C 0.610 176.910 176.300 0.001 0.000 1.006 247 D CA 1.944 55.934 54.000 -0.016 0.000 0.855 247 D CB 0.090 40.879 40.800 -0.019 0.000 0.946 247 D HN 0.570 nan 8.370 nan 0.000 0.448 248 S N -1.045 114.650 115.700 -0.008 0.000 2.472 248 S HA 0.493 4.962 4.470 -0.002 0.000 0.191 248 S C 0.706 175.309 174.600 0.005 0.000 1.244 248 S CA -0.043 58.161 58.200 0.007 0.000 1.227 248 S CB 1.429 64.629 63.200 -0.001 0.000 1.381 248 S HN 0.310 nan 8.310 nan 0.000 0.394 249 A N 2.217 125.045 122.820 0.013 0.000 1.897 249 A HA 0.097 4.416 4.320 -0.002 0.000 0.215 249 A C 1.163 178.784 177.584 0.062 0.000 1.181 249 A CA 1.131 53.173 52.037 0.009 0.000 0.620 249 A CB 0.020 18.976 19.000 -0.074 0.000 0.821 249 A HN 0.649 nan 8.150 nan 0.000 0.443 250 K N -2.471 117.988 120.400 0.098 0.000 2.228 250 K HA 0.335 4.654 4.320 -0.002 0.000 0.261 250 K C -1.295 175.328 176.600 0.038 0.000 0.941 250 K CA -1.027 55.304 56.287 0.075 0.000 0.792 250 K CB 0.269 32.833 32.500 0.107 0.000 1.495 250 K HN -0.027 nan 8.250 nan 0.000 0.387 251 N N 0.687 119.394 118.700 0.012 0.000 2.488 251 N HA 0.208 4.947 4.740 -0.002 0.000 0.274 251 N C -1.152 174.334 175.510 -0.039 0.000 1.111 251 N CA -0.002 53.019 53.050 -0.048 0.000 0.974 251 N CB 1.486 39.913 38.487 -0.099 0.000 1.089 251 N HN 0.538 nan 8.380 nan 0.000 0.465 252 S N 1.286 116.942 115.700 -0.073 0.000 2.552 252 S HA 0.360 4.829 4.470 -0.002 0.000 0.272 252 S C 0.055 174.612 174.600 -0.072 0.000 1.150 252 S CA -0.597 57.592 58.200 -0.019 0.000 0.849 252 S CB 0.384 63.611 63.200 0.044 0.000 1.113 252 S HN 0.315 nan 8.310 nan 0.000 0.458 253 F N 2.072 122.080 119.950 0.098 0.000 2.259 253 F HA 0.053 4.579 4.527 -0.002 0.000 0.298 253 F C 2.363 178.178 175.800 0.025 0.000 1.088 253 F CA 1.028 59.064 58.000 0.059 0.000 1.358 253 F CB -0.244 38.815 39.000 0.099 0.000 1.040 253 F HN 0.456 nan 8.300 nan 0.000 0.505 254 V N 0.176 120.204 119.914 0.189 0.000 2.427 254 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 254 V C 2.041 178.173 176.094 0.064 0.000 1.051 254 V CA 1.724 64.086 62.300 0.103 0.000 1.048 254 V CB -0.572 31.293 31.823 0.070 0.000 0.666 254 V HN 0.294 nan 8.190 nan 0.000 0.456 255 N N 0.123 118.851 118.700 0.046 0.000 2.058 255 N HA -0.131 4.608 4.740 -0.002 0.000 0.191 255 N C 1.571 177.085 175.510 0.007 0.000 1.037 255 N CA 1.252 54.313 53.050 0.019 0.000 0.848 255 N CB -0.553 37.937 38.487 0.005 0.000 1.021 255 N HN 0.347 nan 8.380 nan 0.000 0.422 256 L N 0.108 121.329 121.223 -0.003 0.000 2.217 256 L HA 0.105 4.444 4.340 -0.002 0.000 0.211 256 L C 1.418 178.293 176.870 0.008 0.000 1.107 256 L CA 1.280 56.109 54.840 -0.018 0.000 0.783 256 L CB 0.053 42.074 42.059 -0.063 0.000 0.919 256 L HN 0.139 nan 8.230 nan 0.000 0.442 257 L N -1.949 119.299 121.223 0.042 0.000 2.840 257 L HA 0.492 4.831 4.340 -0.002 0.000 0.249 257 L C 0.831 177.723 176.870 0.037 0.000 1.119 257 L CA 0.068 54.930 54.840 0.037 0.000 0.930 257 L CB -0.107 41.983 42.059 0.051 0.000 1.295 257 L HN 0.182 nan 8.230 nan 0.000 0.534 258 G N 0.909 109.734 108.800 0.042 0.000 2.716 258 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.686 258 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.686 258 G C 0.064 174.989 174.900 0.041 0.000 1.337 258 G CA -0.147 44.973 45.100 0.034 0.000 0.829 258 G HN 0.025 nan 8.290 nan 0.000 0.599 259 L N 0.386 121.628 121.223 0.031 0.000 2.043 259 L HA -0.051 4.288 4.340 -0.002 0.000 0.212 259 L C 2.515 179.402 176.870 0.029 0.000 1.075 259 L CA 3.252 58.109 54.840 0.027 0.000 0.752 259 L CB -0.287 41.781 42.059 0.015 0.000 0.891 259 L HN 0.876 nan 8.230 nan 0.000 0.432 260 E N -1.136 119.080 120.200 0.027 0.000 2.072 260 E HA -0.177 4.172 4.350 -0.002 0.000 0.190 260 E C 2.013 178.636 176.600 0.039 0.000 0.982 260 E CA 0.605 57.021 56.400 0.028 0.000 0.803 260 E CB 0.097 29.810 29.700 0.022 0.000 0.755 260 E HN 0.390 nan 8.360 nan 0.000 0.453 261 R N -0.172 120.354 120.500 0.045 0.000 2.200 261 R HA 0.109 4.448 4.340 -0.002 0.000 0.208 261 R C 1.970 178.324 176.300 0.089 0.000 1.033 261 R CA 0.777 56.912 56.100 0.057 0.000 1.000 261 R CB -0.349 29.977 30.300 0.042 0.000 0.906 261 R HN 0.152 nan 8.270 nan 0.000 0.462 262 A N 1.602 124.476 122.820 0.089 0.000 1.930 262 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 262 A C 1.921 179.567 177.584 0.102 0.000 1.175 262 A CA 1.106 53.217 52.037 0.123 0.000 0.627 262 A CB -0.360 18.710 19.000 0.117 0.000 0.815 262 A HN 0.228 nan 8.150 nan 0.000 0.443 263 N N 0.349 119.088 118.700 0.064 0.000 2.120 263 N HA -0.162 4.577 4.740 -0.002 0.000 0.188 263 N C 1.520 177.072 175.510 0.070 0.000 1.024 263 N CA 1.737 54.817 53.050 0.050 0.000 0.852 263 N CB -0.488 38.021 38.487 0.036 0.000 1.003 263 N HN 0.659 nan 8.380 nan 0.000 0.424 264 N N -0.211 118.536 118.700 0.078 0.000 2.120 264 N HA -0.189 4.550 4.740 -0.002 0.000 0.188 264 N C 1.683 177.255 175.510 0.104 0.000 1.024 264 N CA 0.895 53.992 53.050 0.079 0.000 0.852 264 N CB -0.246 38.286 38.487 0.076 0.000 1.003 264 N HN 0.263 nan 8.380 nan 0.000 0.424 265 Y N 1.448 121.738 120.300 -0.017 0.000 2.224 265 Y HA -0.091 4.458 4.550 -0.002 0.000 0.289 265 Y C 2.207 178.074 175.900 -0.054 0.000 1.146 265 Y CA 1.150 59.221 58.100 -0.048 0.000 1.182 265 Y CB -0.570 37.837 38.460 -0.087 0.000 0.983 265 Y HN 0.062 nan 8.280 nan 0.000 0.524 266 A N -0.169 122.604 122.820 -0.078 0.000 1.930 266 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 266 A C 2.087 179.719 177.584 0.080 0.000 1.175 266 A CA 1.591 53.590 52.037 -0.064 0.000 0.627 266 A CB -0.486 18.513 19.000 -0.001 0.000 0.815 266 A HN 0.493 nan 8.150 nan 0.000 0.443 267 Q N -0.464 119.370 119.800 0.056 0.000 2.172 267 Q HA -0.089 4.250 4.340 -0.002 0.000 0.200 267 Q C 2.120 178.066 176.000 -0.090 0.000 0.964 267 Q CA 1.884 57.676 55.803 -0.019 0.000 0.855 267 Q CB -0.868 27.870 28.738 -0.001 0.000 0.918 267 Q HN 0.679 nan 8.270 nan 0.000 0.444 268 T N 1.621 116.123 114.554 -0.087 0.000 2.821 268 T HA -0.028 4.321 4.350 -0.002 0.000 0.267 268 T C 2.053 176.659 174.700 -0.157 0.000 1.046 268 T CA 0.650 62.692 62.100 -0.097 0.000 1.139 268 T CB -0.118 68.719 68.868 -0.051 0.000 0.871 268 T HN 0.154 nan 8.240 nan 0.000 0.454 269 L N 0.566 121.637 121.223 -0.254 0.000 2.093 269 L HA -0.031 4.308 4.340 -0.002 0.000 0.208 269 L C 2.750 179.536 176.870 -0.140 0.000 1.085 269 L CA 1.178 55.870 54.840 -0.248 0.000 0.755 269 L CB -0.420 41.415 42.059 -0.373 0.000 0.904 269 L HN 0.192 nan 8.230 nan 0.000 0.435 270 K N -0.215 120.101 120.400 -0.140 0.000 2.032 270 K HA -0.190 4.129 4.320 -0.002 0.000 0.209 270 K C 2.016 178.503 176.600 -0.189 0.000 1.048 270 K CA 1.977 58.099 56.287 -0.276 0.000 0.927 270 K CB -0.065 31.994 32.500 -0.736 0.000 0.712 270 K HN 0.223 nan 8.250 nan 0.000 0.441 271 T N 1.008 115.471 114.554 -0.152 0.000 2.720 271 T HA -0.153 4.196 4.350 -0.002 0.000 0.268 271 T C 1.517 176.186 174.700 -0.050 0.000 1.037 271 T CA 1.703 63.748 62.100 -0.092 0.000 1.144 271 T CB -0.174 68.650 68.868 -0.072 0.000 0.864 271 T HN 0.395 nan 8.240 nan 0.000 0.444 272 E N 0.085 120.251 120.200 -0.056 0.000 2.150 272 E HA -0.070 4.279 4.350 -0.002 0.000 0.193 272 E C 2.285 178.884 176.600 -0.002 0.000 0.985 272 E CA 0.624 57.006 56.400 -0.031 0.000 0.814 272 E CB -0.094 29.574 29.700 -0.054 0.000 0.752 272 E HN 0.228 nan 8.360 nan 0.000 0.466 273 V N 1.007 120.913 119.914 -0.014 0.000 2.307 273 V HA -0.236 3.883 4.120 -0.002 0.000 0.245 273 V C 2.217 178.415 176.094 0.174 0.000 1.045 273 V CA 1.371 63.708 62.300 0.061 0.000 1.024 273 V CB -0.333 31.490 31.823 -0.000 0.000 0.651 273 V HN 0.284 nan 8.190 nan 0.000 0.449 274 L N 0.321 121.593 121.223 0.082 0.000 2.079 274 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 274 L C 2.418 179.344 176.870 0.094 0.000 1.081 274 L CA 1.472 56.360 54.840 0.079 0.000 0.752 274 L CB -0.719 41.342 42.059 0.004 0.000 0.896 274 L HN 0.398 nan 8.230 nan 0.000 0.433 275 N N -0.092 118.654 118.700 0.076 0.000 2.166 275 N HA -0.176 4.563 4.740 -0.002 0.000 0.186 275 N C 1.452 177.049 175.510 0.145 0.000 1.019 275 N CA 1.293 54.393 53.050 0.083 0.000 0.856 275 N CB -0.345 38.175 38.487 0.054 0.000 0.993 275 N HN 0.271 nan 8.380 nan 0.000 0.426 276 D N -0.025 120.495 120.400 0.199 0.000 2.117 276 D HA -0.047 4.592 4.640 -0.002 0.000 0.198 276 D C 1.805 178.420 176.300 0.524 0.000 0.982 276 D CA 0.311 54.514 54.000 0.338 0.000 0.828 276 D CB -0.178 40.764 40.800 0.237 0.000 0.967 276 D HN 0.030 nan 8.370 nan 0.000 0.464 277 L N 0.798 122.256 121.223 0.391 0.000 2.141 277 L HA -0.105 4.234 4.340 -0.002 0.000 0.209 277 L C 1.170 178.095 176.870 0.090 0.000 1.094 277 L CA 1.665 56.663 54.840 0.262 0.000 0.763 277 L CB -0.520 41.658 42.059 0.199 0.000 0.908 277 L HN -0.065 nan 8.230 nan 0.000 0.437 278 D N -0.941 119.514 120.400 0.091 0.000 2.269 278 D HA -0.023 4.616 4.640 -0.002 0.000 0.208 278 D C 2.133 178.440 176.300 0.011 0.000 0.963 278 D CA 1.064 55.083 54.000 0.031 0.000 0.864 278 D CB 0.051 40.871 40.800 0.034 0.000 0.936 278 D HN 0.343 nan 8.370 nan 0.000 0.505 279 A N 0.078 122.932 122.820 0.058 0.000 2.119 279 A HA -0.004 4.315 4.320 -0.002 0.000 0.216 279 A C 1.971 179.478 177.584 -0.128 0.000 1.152 279 A CA 0.447 52.499 52.037 0.024 0.000 0.708 279 A CB -0.272 18.813 19.000 0.142 0.000 0.805 279 A HN 0.220 nan 8.150 nan 0.000 0.460 280 L N -0.590 120.482 121.223 -0.252 0.000 2.209 280 L HA 0.088 4.427 4.340 -0.002 0.000 0.207 280 L C 2.126 178.828 176.870 -0.280 0.000 1.094 280 L CA 1.686 56.220 54.840 -0.511 0.000 0.790 280 L CB -0.347 41.163 42.059 -0.915 0.000 0.932 280 L HN 0.339 nan 8.230 nan 0.000 0.447 281 K N -0.125 120.167 120.400 -0.180 0.000 2.044 281 K HA -0.181 4.138 4.320 -0.002 0.000 0.210 281 K C -0.494 176.030 176.600 -0.127 0.000 1.049 281 K CA 2.081 58.290 56.287 -0.130 0.000 0.927 281 K CB -1.008 31.442 32.500 -0.085 0.000 0.713 281 K HN 0.315 nan 8.250 nan 0.000 0.443 282 P HA -0.087 nan 4.420 nan 0.000 0.217 282 P C 0.748 177.945 177.300 -0.172 0.000 1.150 282 P CA 1.518 64.545 63.100 -0.122 0.000 0.832 282 P CB 0.052 31.694 31.700 -0.097 0.000 0.787 283 A N -2.059 120.644 122.820 -0.194 0.000 1.855 283 A HA -0.035 4.284 4.320 -0.002 0.000 0.213 283 A C 0.437 177.719 177.584 -0.504 0.000 1.195 283 A CA 1.177 53.039 52.037 -0.291 0.000 0.610 283 A CB -0.880 18.028 19.000 -0.154 0.000 0.837 283 A HN 0.161 nan 8.150 nan 0.000 0.444 284 Y N -0.904 119.247 120.300 -0.248 0.000 2.628 284 Y HA 0.298 4.847 4.550 -0.001 0.000 0.354 284 Y C -2.033 173.727 175.900 -0.234 0.000 1.061 284 Y CA -1.786 56.172 58.100 -0.238 0.000 1.251 284 Y CB 1.489 39.777 38.460 -0.287 0.000 1.098 284 Y HN 0.222 nan 8.280 nan 0.000 0.626 285 P HA -0.090 nan 4.420 nan 0.000 0.220 285 P C 1.256 178.500 177.300 -0.093 0.000 1.152 285 P CA 1.160 64.200 63.100 -0.101 0.000 0.812 285 P CB 0.702 32.343 31.700 -0.099 0.000 0.792 286 L N -1.249 119.925 121.223 -0.082 0.000 2.109 286 L HA -0.107 4.232 4.340 -0.002 0.000 0.207 286 L C 2.585 179.376 176.870 -0.132 0.000 1.086 286 L CA 0.741 55.525 54.840 -0.093 0.000 0.760 286 L CB -1.122 40.888 42.059 -0.081 0.000 0.910 286 L HN -0.029 nan 8.230 nan 0.000 0.437 287 L N -0.065 121.078 121.223 -0.134 0.000 2.056 287 L HA -0.209 4.130 4.340 -0.002 0.000 0.207 287 L C 2.651 179.388 176.870 -0.222 0.000 1.078 287 L CA 1.728 56.443 54.840 -0.208 0.000 0.749 287 L CB -0.883 41.030 42.059 -0.243 0.000 0.901 287 L HN 0.259 nan 8.230 nan 0.000 0.433 288 Q N 0.090 119.770 119.800 -0.200 0.000 2.061 288 Q HA -0.306 4.033 4.340 -0.002 0.000 0.204 288 Q C 2.184 178.115 176.000 -0.115 0.000 0.984 288 Q CA 2.412 58.109 55.803 -0.176 0.000 0.846 288 Q CB -0.209 28.435 28.738 -0.157 0.000 0.902 288 Q HN 0.763 nan 8.270 nan 0.000 0.421 289 E N -0.427 119.709 120.200 -0.108 0.000 2.051 289 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 289 E C 1.698 178.244 176.600 -0.089 0.000 0.991 289 E CA 1.255 57.608 56.400 -0.078 0.000 0.799 289 E CB 0.072 29.727 29.700 -0.076 0.000 0.748 289 E HN 0.350 nan 8.360 nan 0.000 0.449 290 N N 0.592 119.188 118.700 -0.174 0.000 2.084 290 N HA -0.147 4.592 4.740 -0.002 0.000 0.190 290 N C 1.968 177.386 175.510 -0.154 0.000 1.030 290 N CA 1.031 53.914 53.050 -0.278 0.000 0.849 290 N CB -0.358 37.771 38.487 -0.598 0.000 1.012 290 N HN 0.216 nan 8.380 nan 0.000 0.423 291 L N 0.829 121.975 121.223 -0.128 0.000 2.093 291 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 291 L C 2.181 179.129 176.870 0.129 0.000 1.085 291 L CA 0.826 55.672 54.840 0.009 0.000 0.755 291 L CB -0.478 41.551 42.059 -0.050 0.000 0.904 291 L HN 0.314 nan 8.230 nan 0.000 0.435 292 N N 0.685 119.431 118.700 0.076 0.000 2.142 292 N HA -0.176 4.563 4.740 -0.002 0.000 0.186 292 N C 1.862 177.458 175.510 0.143 0.000 1.023 292 N CA 1.427 54.543 53.050 0.111 0.000 0.852 292 N CB 0.187 38.709 38.487 0.057 0.000 0.998 292 N HN 0.300 nan 8.380 nan 0.000 0.424 293 A N 1.298 124.202 122.820 0.141 0.000 1.902 293 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 293 A C 2.169 179.926 177.584 0.288 0.000 1.181 293 A CA 0.799 52.965 52.037 0.214 0.000 0.623 293 A CB -0.702 18.435 19.000 0.229 0.000 0.818 293 A HN 0.345 nan 8.150 nan 0.000 0.443 294 L N -0.681 120.723 121.223 0.303 0.000 2.046 294 L HA -0.104 4.235 4.340 -0.002 0.000 0.208 294 L C 2.283 179.373 176.870 0.367 0.000 1.077 294 L CA 1.995 57.049 54.840 0.357 0.000 0.747 294 L CB -0.775 41.471 42.059 0.313 0.000 0.896 294 L HN 0.394 nan 8.230 nan 0.000 0.432 295 L N -0.145 121.280 121.223 0.336 0.000 2.042 295 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 295 L C 2.227 179.295 176.870 0.330 0.000 1.076 295 L CA 1.789 56.838 54.840 0.349 0.000 0.749 295 L CB -0.905 41.330 42.059 0.294 0.000 0.893 295 L HN 0.356 nan 8.230 nan 0.000 0.432 296 N N -0.910 117.935 118.700 0.241 0.000 2.120 296 N HA -0.144 4.595 4.740 -0.002 0.000 0.188 296 N C 1.715 177.344 175.510 0.199 0.000 1.024 296 N CA 1.928 55.094 53.050 0.194 0.000 0.852 296 N CB -0.647 37.923 38.487 0.139 0.000 1.003 296 N HN 0.431 nan 8.380 nan 0.000 0.424 297 T N 1.644 116.317 114.554 0.199 0.000 2.788 297 T HA -0.095 4.254 4.350 -0.002 0.000 0.268 297 T C 1.966 176.739 174.700 0.122 0.000 1.044 297 T CA 0.499 62.689 62.100 0.149 0.000 1.139 297 T CB -0.293 68.677 68.868 0.169 0.000 0.867 297 T HN 0.082 nan 8.240 nan 0.000 0.454 298 L N -0.076 121.246 121.223 0.165 0.000 2.083 298 L HA 0.089 4.428 4.340 -0.002 0.000 0.209 298 L C 1.839 178.657 176.870 -0.086 0.000 1.083 298 L CA 1.624 56.481 54.840 0.028 0.000 0.752 298 L CB -0.590 41.511 42.059 0.071 0.000 0.899 298 L HN 0.162 nan 8.230 nan 0.000 0.433 299 F N -0.161 119.780 119.950 -0.016 0.000 2.092 299 F HA 0.037 4.563 4.527 -0.002 0.000 0.286 299 F C 1.410 177.186 175.800 -0.040 0.000 1.116 299 F CA 0.875 58.852 58.000 -0.039 0.000 1.185 299 F CB -0.244 38.742 39.000 -0.023 0.000 1.034 299 F HN -0.231 nan 8.300 nan 0.000 0.479 300 K N 1.066 121.574 120.400 0.179 0.000 2.315 300 K HA 0.400 4.719 4.320 -0.002 0.000 0.291 300 K C -0.074 176.540 176.600 0.024 0.000 1.074 300 K CA 0.660 56.994 56.287 0.078 0.000 0.936 300 K CB -0.476 32.060 32.500 0.060 0.000 1.049 300 K HN 0.466 nan 8.250 nan 0.000 0.471 301 G N 0.000 108.794 108.800 -0.010 0.000 5.446 301 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 301 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 301 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 301 G HN 0.000 nan 8.290 nan 0.000 0.925