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 1ci1_1_B DATA FIRST_RESID 3 DATA SEQUENCE SKPQPIAAAN WKCNGSESLL VPLIETLNAA TFDHDVQCVV APTFLHIPMT DATA SEQUENCE KARLTNPKFQ IAAQNAITRS GAFTGEVSLQ ILKDYGISWV VLGHSERRLY DATA SEQUENCE YGETNEIVAE KVAQACAAGF HVIVCVGETN EEREAGRTAA VVLTQLAAVA DATA SEQUENCE QKLSKEAWSR VVIAYEPVWA IGTGKVATPQ QAQEVHELLR RWVRSKLGTD DATA SEQUENCE IAAQLRILYG GSVTAKNART LYQMRDINGF LVGGASLKPE FVEIIEATK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.607 174.600 0.012 0.000 1.055 3 S CA 0.000 58.206 58.200 0.010 0.000 1.107 3 S CB 0.000 63.204 63.200 0.007 0.000 0.593 4 K N 2.444 122.850 120.400 0.011 0.000 2.295 4 K HA 0.490 4.810 4.320 0.000 0.000 0.270 4 K C -1.954 174.674 176.600 0.047 0.000 1.011 4 K CA -1.373 54.922 56.287 0.014 0.000 0.953 4 K CB 0.243 32.736 32.500 -0.013 0.000 0.956 4 K HN 0.347 nan 8.250 nan 0.000 0.477 5 P HA -0.059 nan 4.420 nan 0.000 0.277 5 P C -0.881 176.469 177.300 0.084 0.000 1.276 5 P CA -0.508 62.632 63.100 0.066 0.000 0.788 5 P CB 0.421 32.163 31.700 0.070 0.000 1.114 6 Q N 1.086 120.933 119.800 0.077 0.000 2.255 6 Q HA 0.073 4.414 4.340 0.000 0.000 0.280 6 Q C -1.870 174.172 176.000 0.070 0.000 1.068 6 Q CA -1.295 54.549 55.803 0.068 0.000 0.911 6 Q CB 0.022 28.789 28.738 0.049 0.000 1.157 6 Q HN 0.241 nan 8.270 nan 0.000 0.380 7 P HA 0.154 nan 4.420 nan 0.000 0.272 7 P C -0.672 176.600 177.300 -0.047 0.000 1.230 7 P CA 0.184 63.310 63.100 0.044 0.000 0.788 7 P CB 0.825 32.533 31.700 0.013 0.000 0.949 8 I N 0.423 120.954 120.570 -0.065 0.000 2.533 8 I HA 0.473 4.643 4.170 0.000 0.000 0.290 8 I C -0.360 175.684 176.117 -0.121 0.000 1.056 8 I CA -0.966 60.276 61.300 -0.097 0.000 1.057 8 I CB 2.163 40.164 38.000 0.002 0.000 1.240 8 I HN 0.294 nan 8.210 nan 0.000 0.423 9 A N 5.360 128.089 122.820 -0.153 0.000 2.328 9 A HA 0.855 5.175 4.320 0.000 0.000 0.318 9 A C -0.420 177.198 177.584 0.057 0.000 1.347 9 A CA -0.442 51.582 52.037 -0.023 0.000 0.842 9 A CB 0.796 19.679 19.000 -0.194 0.000 1.148 9 A HN 0.734 nan 8.150 nan 0.000 0.499 10 A N 1.950 124.861 122.820 0.153 0.000 2.317 10 A HA 0.791 5.111 4.320 0.000 0.000 0.327 10 A C 0.215 177.852 177.584 0.088 0.000 1.178 10 A CA 0.008 52.092 52.037 0.079 0.000 0.817 10 A CB 0.968 19.989 19.000 0.034 0.000 1.189 10 A HN 1.972 nan 8.150 nan 0.000 0.489 11 A N 2.719 125.467 122.820 -0.120 0.000 2.256 11 A HA 0.552 4.873 4.320 0.000 0.000 0.317 11 A C -0.227 177.144 177.584 -0.354 0.000 1.318 11 A CA -0.607 51.205 52.037 -0.376 0.000 0.894 11 A CB -0.055 18.479 19.000 -0.776 0.000 1.165 11 A HN 0.726 nan 8.150 nan 0.000 0.525 12 N N 2.976 121.580 118.700 -0.161 0.000 2.558 12 N HA 0.147 4.887 4.740 0.000 0.000 0.233 12 N C 0.156 175.680 175.510 0.023 0.000 1.038 12 N CA -0.676 52.304 53.050 -0.117 0.000 0.934 12 N CB 0.140 38.590 38.487 -0.062 0.000 1.175 12 N HN 0.675 nan 8.380 nan 0.000 0.512 13 W N 3.399 124.620 121.300 -0.133 0.000 2.611 13 W HA 0.080 4.740 4.660 0.000 0.000 0.251 13 W C 1.049 177.506 176.519 -0.104 0.000 1.265 13 W CA -0.190 57.084 57.345 -0.118 0.000 1.295 13 W CB -0.592 28.810 29.460 -0.097 0.000 1.129 13 W HN 0.505 nan 8.180 nan 0.000 0.630 14 K N -1.254 119.184 120.400 0.063 0.000 2.009 14 K HA -0.353 3.967 4.320 0.000 0.000 0.262 14 K C 0.318 176.923 176.600 0.009 0.000 1.647 14 K CA 1.272 57.544 56.287 -0.026 0.000 0.655 14 K CB -1.632 30.848 32.500 -0.033 0.000 0.797 14 K HN 0.029 nan 8.250 nan 0.000 0.855 15 C N 3.659 122.958 119.300 -0.002 0.000 2.861 15 C HA 0.225 4.685 4.460 0.000 0.000 0.542 15 C C -0.572 174.432 174.990 0.025 0.000 1.074 15 C CA -0.289 58.734 59.018 0.009 0.000 1.232 15 C CB -2.375 25.367 27.740 0.004 0.000 1.433 15 C HN 0.343 nan 8.230 nan 0.000 0.606 16 N N 1.113 119.842 118.700 0.048 0.000 2.525 16 N HA 0.744 5.484 4.740 0.000 0.000 0.270 16 N C -0.471 175.049 175.510 0.018 0.000 1.321 16 N CA 0.178 53.234 53.050 0.010 0.000 0.797 16 N CB 2.118 40.578 38.487 -0.044 0.000 1.529 16 N HN 0.677 nan 8.380 nan 0.000 0.491 17 G N -0.230 108.531 108.800 -0.066 0.000 2.334 17 G HA2 0.339 4.299 3.960 0.000 0.000 0.566 17 G HA3 0.339 4.299 3.960 0.000 0.000 0.566 17 G C -1.430 173.369 174.900 -0.168 0.000 1.413 17 G CA -0.183 44.797 45.100 -0.201 0.000 0.993 17 G HN 1.196 nan 8.290 nan 0.000 0.642 18 S N -1.089 114.395 115.700 -0.360 0.000 2.622 18 S HA 0.547 5.018 4.470 0.000 0.000 0.275 18 S C 0.502 174.951 174.600 -0.252 0.000 1.112 18 S CA 0.571 58.648 58.200 -0.206 0.000 0.837 18 S CB 1.486 64.627 63.200 -0.097 0.000 1.082 18 S HN 1.123 nan 8.310 nan 0.000 0.456 19 E N 1.350 121.468 120.200 -0.137 0.000 2.070 19 E HA -0.199 4.152 4.350 0.000 0.000 0.197 19 E C 2.063 178.597 176.600 -0.111 0.000 1.004 19 E CA 2.084 58.420 56.400 -0.107 0.000 0.805 19 E CB -0.293 29.386 29.700 -0.035 0.000 0.744 19 E HN 0.795 nan 8.360 nan 0.000 0.451 20 S N 0.441 116.087 115.700 -0.092 0.000 2.400 20 S HA -0.201 4.269 4.470 0.000 0.000 0.232 20 S C 2.018 176.551 174.600 -0.113 0.000 1.025 20 S CA 1.388 59.537 58.200 -0.084 0.000 0.993 20 S CB -0.261 62.900 63.200 -0.065 0.000 0.808 20 S HN 0.325 nan 8.310 nan 0.000 0.478 21 L N 0.442 121.569 121.223 -0.159 0.000 2.168 21 L HA 0.391 4.731 4.340 0.000 0.000 0.203 21 L C 2.212 178.928 176.870 -0.256 0.000 1.078 21 L CA 1.107 55.827 54.840 -0.199 0.000 0.780 21 L CB -0.365 41.555 42.059 -0.232 0.000 0.939 21 L HN 0.322 nan 8.230 nan 0.000 0.451 22 L N -1.506 119.535 121.223 -0.304 0.000 2.109 22 L HA -0.102 4.238 4.340 0.000 0.000 0.207 22 L C 2.465 179.233 176.870 -0.170 0.000 1.086 22 L CA 0.679 55.319 54.840 -0.333 0.000 0.760 22 L CB -0.736 41.099 42.059 -0.372 0.000 0.910 22 L HN 0.088 nan 8.230 nan 0.000 0.437 23 V N 0.667 120.511 119.914 -0.116 0.000 2.287 23 V HA -0.175 3.946 4.120 0.000 0.000 0.248 23 V C -0.171 175.890 176.094 -0.054 0.000 1.053 23 V CA 2.181 64.445 62.300 -0.061 0.000 1.027 23 V CB -1.449 30.346 31.823 -0.047 0.000 0.646 23 V HN 0.347 nan 8.190 nan 0.000 0.447 24 P HA -0.103 nan 4.420 nan 0.000 0.219 24 P C 1.985 179.258 177.300 -0.045 0.000 1.150 24 P CA 1.169 64.238 63.100 -0.051 0.000 0.814 24 P CB -0.005 31.661 31.700 -0.056 0.000 0.787 25 L N -0.790 120.391 121.223 -0.070 0.000 2.056 25 L HA -0.118 4.223 4.340 0.000 0.000 0.207 25 L C 2.194 179.076 176.870 0.020 0.000 1.078 25 L CA 1.700 56.514 54.840 -0.042 0.000 0.749 25 L CB -0.604 41.368 42.059 -0.144 0.000 0.901 25 L HN -0.063 nan 8.230 nan 0.000 0.433 26 I N -0.263 120.316 120.570 0.015 0.000 2.226 26 I HA -0.302 3.868 4.170 0.000 0.000 0.245 26 I C 2.395 178.498 176.117 -0.023 0.000 1.100 26 I CA 1.167 62.481 61.300 0.023 0.000 1.374 26 I CB -0.291 37.730 38.000 0.036 0.000 1.057 26 I HN 0.320 nan 8.210 nan 0.000 0.413 27 E N 0.423 120.610 120.200 -0.021 0.000 2.085 27 E HA -0.190 4.160 4.350 0.000 0.000 0.194 27 E C 2.146 178.731 176.600 -0.026 0.000 0.994 27 E CA 1.854 58.238 56.400 -0.027 0.000 0.801 27 E CB -0.243 29.444 29.700 -0.023 0.000 0.743 27 E HN 0.485 nan 8.360 nan 0.000 0.453 28 T N 1.930 116.479 114.554 -0.009 0.000 2.708 28 T HA -0.120 4.230 4.350 0.000 0.000 0.266 28 T C 2.027 176.732 174.700 0.009 0.000 1.037 28 T CA 0.900 63.005 62.100 0.009 0.000 1.146 28 T CB -0.228 68.664 68.868 0.041 0.000 0.865 28 T HN 0.095 nan 8.240 nan 0.000 0.435 29 L N 1.051 122.279 121.223 0.008 0.000 2.131 29 L HA -0.095 4.245 4.340 0.000 0.000 0.210 29 L C 2.444 179.221 176.870 -0.155 0.000 1.092 29 L CA 0.927 55.735 54.840 -0.054 0.000 0.759 29 L CB -0.638 41.296 42.059 -0.208 0.000 0.903 29 L HN 0.198 nan 8.230 nan 0.000 0.435 30 N N 0.363 118.984 118.700 -0.131 0.000 2.270 30 N HA -0.069 4.671 4.740 0.000 0.000 0.181 30 N C 1.802 177.265 175.510 -0.079 0.000 1.016 30 N CA 1.307 54.291 53.050 -0.110 0.000 0.870 30 N CB -0.137 38.304 38.487 -0.077 0.000 0.979 30 N HN 0.265 nan 8.380 nan 0.000 0.431 31 A N -0.029 122.750 122.820 -0.069 0.000 2.119 31 A HA 0.387 4.707 4.320 0.000 0.000 0.216 31 A C 1.029 178.546 177.584 -0.111 0.000 1.152 31 A CA 0.420 52.415 52.037 -0.070 0.000 0.708 31 A CB -0.256 18.714 19.000 -0.050 0.000 0.805 31 A HN 0.251 nan 8.150 nan 0.000 0.460 32 A N 0.154 122.884 122.820 -0.150 0.000 2.327 32 A HA 0.572 4.892 4.320 0.000 0.000 0.283 32 A C 0.079 177.384 177.584 -0.466 0.000 1.127 32 A CA 0.000 51.838 52.037 -0.332 0.000 0.810 32 A CB 0.140 18.911 19.000 -0.381 0.000 1.066 32 A HN 0.313 nan 8.150 nan 0.000 0.492 33 T N 1.396 115.615 114.554 -0.558 0.000 2.809 33 T HA 0.592 4.942 4.350 0.000 0.000 0.284 33 T C -0.930 173.460 174.700 -0.517 0.000 0.992 33 T CA -0.101 61.756 62.100 -0.404 0.000 0.957 33 T CB 0.407 69.171 68.868 -0.174 0.000 0.942 33 T HN 0.306 nan 8.240 nan 0.000 0.439 34 F N 1.311 121.282 119.950 0.035 0.000 2.426 34 F HA 0.411 4.938 4.527 0.000 0.000 0.348 34 F C 0.790 176.589 175.800 -0.001 0.000 1.124 34 F CA -1.279 56.736 58.000 0.025 0.000 1.008 34 F CB 1.353 40.319 39.000 -0.056 0.000 1.139 34 F HN 0.515 nan 8.300 nan 0.000 0.452 35 D N -0.333 120.193 120.400 0.209 0.000 2.328 35 D HA -0.028 4.612 4.640 0.000 0.000 0.221 35 D C 0.396 176.786 176.300 0.150 0.000 1.072 35 D CA 0.330 54.409 54.000 0.132 0.000 0.850 35 D CB 0.109 40.966 40.800 0.096 0.000 0.922 35 D HN 0.440 nan 8.370 nan 0.000 0.516 36 H N -1.020 118.093 119.070 0.072 0.000 2.595 36 H HA 0.362 4.918 4.556 0.000 0.000 0.346 36 H C -0.627 174.708 175.328 0.012 0.000 1.181 36 H CA -0.772 55.294 56.048 0.031 0.000 1.242 36 H CB 0.891 30.659 29.762 0.010 0.000 1.652 36 H HN -0.243 nan 8.280 nan 0.000 0.548 37 D N 1.376 121.765 120.400 -0.018 0.000 2.348 37 D HA 0.248 4.888 4.640 0.000 0.000 0.259 37 D C -0.857 175.335 176.300 -0.179 0.000 1.296 37 D CA 0.070 54.016 54.000 -0.090 0.000 0.931 37 D CB -0.202 40.599 40.800 0.002 0.000 1.067 37 D HN 0.406 nan 8.370 nan 0.000 0.503 38 V N 3.536 123.247 119.914 -0.338 0.000 2.971 38 V HA 0.497 4.617 4.120 0.000 0.000 0.309 38 V C -1.676 174.226 176.094 -0.320 0.000 1.130 38 V CA -0.783 61.304 62.300 -0.356 0.000 0.964 38 V CB 2.248 33.707 31.823 -0.607 0.000 1.029 38 V HN 0.472 nan 8.190 nan 0.000 0.427 39 Q N 4.694 124.324 119.800 -0.283 0.000 2.348 39 Q HA 0.567 4.907 4.340 0.000 0.000 0.265 39 Q C -1.110 174.613 176.000 -0.461 0.000 0.998 39 Q CA -0.111 55.504 55.803 -0.315 0.000 0.831 39 Q CB 1.108 29.732 28.738 -0.190 0.000 1.251 39 Q HN 0.911 nan 8.270 nan 0.000 0.456 40 C N 2.930 121.839 119.300 -0.652 0.000 2.365 40 C HA 0.905 5.365 4.460 0.000 0.000 0.349 40 C C -0.472 174.093 174.990 -0.709 0.000 1.191 40 C CA -0.638 57.865 59.018 -0.858 0.000 2.114 40 C CB 1.020 27.673 27.740 -1.812 0.000 2.367 40 C HN 0.697 nan 8.230 nan 0.000 0.530 41 V N 2.522 122.149 119.914 -0.479 0.000 2.808 41 V HA 0.653 4.773 4.120 0.000 0.000 0.308 41 V C -0.574 175.397 176.094 -0.204 0.000 1.099 41 V CA -0.493 61.571 62.300 -0.393 0.000 0.920 41 V CB 1.833 33.360 31.823 -0.492 0.000 1.014 41 V HN 0.796 nan 8.190 nan 0.000 0.425 42 V N 0.969 120.745 119.914 -0.230 0.000 2.540 42 V HA 1.005 5.125 4.120 0.000 0.000 0.302 42 V C -0.007 175.776 176.094 -0.517 0.000 1.035 42 V CA -0.708 61.303 62.300 -0.483 0.000 0.873 42 V CB 1.674 33.165 31.823 -0.553 0.000 0.992 42 V HN 1.234 nan 8.190 nan 0.000 0.428 43 A N 6.105 128.545 122.820 -0.633 0.000 2.536 43 A HA 0.911 5.231 4.320 0.000 0.000 0.329 43 A C -2.725 174.627 177.584 -0.387 0.000 1.321 43 A CA -1.607 50.196 52.037 -0.389 0.000 0.804 43 A CB 0.618 19.476 19.000 -0.237 0.000 1.126 43 A HN 0.730 nan 8.150 nan 0.000 0.480 44 P HA 0.394 nan 4.420 nan 0.000 0.280 44 P C 0.556 177.867 177.300 0.020 0.000 1.272 44 P CA -0.213 62.945 63.100 0.096 0.000 0.819 44 P CB 0.596 32.456 31.700 0.267 0.000 1.122 45 T N -2.062 112.557 114.554 0.109 0.000 2.855 45 T HA 0.082 4.432 4.350 0.000 0.000 0.314 45 T C 0.991 175.622 174.700 -0.115 0.000 1.077 45 T CA 0.078 62.109 62.100 -0.115 0.000 1.095 45 T CB -0.412 68.407 68.868 -0.082 0.000 0.987 45 T HN 0.086 nan 8.240 nan 0.000 0.546 46 F N 0.726 120.637 119.950 -0.065 0.000 2.091 46 F HA -0.027 4.500 4.527 0.000 0.000 0.299 46 F C 2.262 177.984 175.800 -0.129 0.000 1.103 46 F CA 1.152 59.096 58.000 -0.092 0.000 1.228 46 F CB -1.180 37.759 39.000 -0.103 0.000 0.984 46 F HN 0.452 nan 8.300 nan 0.000 0.477 47 L N -0.397 120.823 121.223 -0.004 0.000 2.127 47 L HA -0.229 4.111 4.340 0.000 0.000 0.211 47 L C 1.945 178.738 176.870 -0.128 0.000 1.089 47 L CA 2.078 56.830 54.840 -0.146 0.000 0.757 47 L CB -0.782 41.093 42.059 -0.308 0.000 0.899 47 L HN 0.261 nan 8.230 nan 0.000 0.434 48 H N -2.108 117.008 119.070 0.077 0.000 2.553 48 H HA 0.157 4.713 4.556 0.000 0.000 0.265 48 H C 2.138 177.530 175.328 0.107 0.000 0.964 48 H CA 0.197 56.303 56.048 0.096 0.000 1.156 48 H CB 0.277 30.119 29.762 0.134 0.000 1.411 48 H HN 0.300 nan 8.280 nan 0.000 0.558 49 I N 1.390 122.056 120.570 0.160 0.000 2.163 49 I HA -0.183 3.987 4.170 0.000 0.000 0.243 49 I C -0.652 175.563 176.117 0.164 0.000 1.085 49 I CA 1.067 62.445 61.300 0.130 0.000 1.347 49 I CB -0.741 37.300 38.000 0.068 0.000 1.044 49 I HN 0.226 nan 8.210 nan 0.000 0.408 50 P HA -0.220 nan 4.420 nan 0.000 0.215 50 P C 1.844 179.270 177.300 0.209 0.000 1.157 50 P CA 1.739 64.986 63.100 0.246 0.000 0.868 50 P CB -0.204 31.600 31.700 0.173 0.000 0.788 51 M N -2.340 117.362 119.600 0.170 0.000 2.229 51 M HA -0.059 4.421 4.480 0.000 0.000 0.264 51 M C 1.446 177.826 176.300 0.133 0.000 1.063 51 M CA 2.188 57.572 55.300 0.140 0.000 1.114 51 M CB -1.458 31.221 32.600 0.132 0.000 1.387 51 M HN -0.247 nan 8.290 nan 0.000 0.420 52 T N 0.800 115.452 114.554 0.162 0.000 2.857 52 T HA -0.052 4.298 4.350 0.000 0.000 0.266 52 T C 1.800 176.568 174.700 0.114 0.000 1.048 52 T CA 1.528 63.717 62.100 0.148 0.000 1.139 52 T CB -0.131 68.842 68.868 0.175 0.000 0.874 52 T HN 0.468 nan 8.240 nan 0.000 0.455 53 K N 0.852 121.337 120.400 0.141 0.000 2.217 53 K HA 0.119 4.439 4.320 0.000 0.000 0.202 53 K C 2.252 178.903 176.600 0.084 0.000 1.051 53 K CA 0.814 57.175 56.287 0.124 0.000 0.952 53 K CB -0.114 32.500 32.500 0.190 0.000 0.736 53 K HN 0.275 nan 8.250 nan 0.000 0.453 54 A N 0.560 123.434 122.820 0.089 0.000 2.123 54 A HA -0.013 4.308 4.320 0.000 0.000 0.214 54 A C 1.641 179.250 177.584 0.042 0.000 1.152 54 A CA 0.686 52.758 52.037 0.059 0.000 0.728 54 A CB -0.004 19.037 19.000 0.067 0.000 0.814 54 A HN 0.236 nan 8.150 nan 0.000 0.464 55 R N -1.543 118.983 120.500 0.044 0.000 2.369 55 R HA 0.341 4.682 4.340 0.000 0.000 0.210 55 R C 0.133 176.438 176.300 0.009 0.000 0.881 55 R CA -0.362 55.753 56.100 0.025 0.000 1.031 55 R CB 0.162 30.478 30.300 0.028 0.000 1.184 55 R HN 0.285 nan 8.270 nan 0.000 0.581 56 L N 3.105 124.336 121.223 0.013 0.000 2.433 56 L HA 0.046 4.387 4.340 0.000 0.000 0.275 56 L C 0.595 177.454 176.870 -0.018 0.000 1.128 56 L CA 1.004 55.831 54.840 -0.021 0.000 0.875 56 L CB 1.084 43.136 42.059 -0.010 0.000 1.171 56 L HN 0.325 nan 8.230 nan 0.000 0.463 57 T N -0.230 114.300 114.554 -0.040 0.000 2.959 57 T HA 0.030 4.380 4.350 0.000 0.000 0.254 57 T C 0.950 175.651 174.700 0.001 0.000 1.003 57 T CA -0.431 61.661 62.100 -0.014 0.000 0.950 57 T CB -0.023 68.837 68.868 -0.014 0.000 1.090 57 T HN 0.496 nan 8.240 nan 0.000 0.503 58 N N 3.847 122.526 118.700 -0.035 0.000 2.359 58 N HA 0.024 4.765 4.740 0.000 0.000 0.261 58 N C -1.365 174.249 175.510 0.173 0.000 1.267 58 N CA -0.719 52.368 53.050 0.062 0.000 0.864 58 N CB 1.456 39.947 38.487 0.007 0.000 1.063 58 N HN 0.173 nan 8.380 nan 0.000 0.474 59 P HA -0.077 nan 4.420 nan 0.000 0.223 59 P C 0.188 177.562 177.300 0.122 0.000 1.151 59 P CA 1.264 64.433 63.100 0.114 0.000 0.787 59 P CB 0.308 32.052 31.700 0.074 0.000 0.788 60 K N -1.502 119.017 120.400 0.198 0.000 2.417 60 K HA 0.167 4.487 4.320 0.000 0.000 0.196 60 K C 0.028 176.574 176.600 -0.090 0.000 1.023 60 K CA -0.065 56.246 56.287 0.040 0.000 1.122 60 K CB -0.059 32.438 32.500 -0.005 0.000 0.850 60 K HN 0.110 nan 8.250 nan 0.000 0.521 61 F N 1.052 120.961 119.950 -0.067 0.000 2.450 61 F HA 0.334 4.862 4.527 0.000 0.000 0.332 61 F C 0.458 176.157 175.800 -0.169 0.000 1.093 61 F CA -0.738 57.191 58.000 -0.119 0.000 1.003 61 F CB 1.387 40.359 39.000 -0.046 0.000 1.151 61 F HN -0.214 nan 8.300 nan 0.000 0.474 62 Q N 2.488 122.198 119.800 -0.150 0.000 2.394 62 Q HA 0.545 4.885 4.340 0.000 0.000 0.273 62 Q C -0.974 174.905 176.000 -0.203 0.000 1.089 62 Q CA -0.764 54.892 55.803 -0.246 0.000 0.812 62 Q CB 3.333 31.668 28.738 -0.672 0.000 1.353 62 Q HN 0.599 nan 8.270 nan 0.000 0.438 63 I N 1.187 121.714 120.570 -0.071 0.000 2.353 63 I HA 0.583 4.753 4.170 0.000 0.000 0.293 63 I C -0.036 176.110 176.117 0.049 0.000 0.992 63 I CA -0.455 60.826 61.300 -0.032 0.000 1.268 63 I CB 1.651 39.675 38.000 0.041 0.000 1.387 63 I HN 0.519 nan 8.210 nan 0.000 0.478 64 A N 4.589 127.421 122.820 0.021 0.000 2.384 64 A HA 0.934 5.255 4.320 0.000 0.000 0.312 64 A C -0.649 176.981 177.584 0.077 0.000 1.113 64 A CA -0.669 51.459 52.037 0.153 0.000 0.779 64 A CB 1.497 20.598 19.000 0.167 0.000 1.307 64 A HN 0.753 nan 8.150 nan 0.000 0.436 65 A N -0.270 122.627 122.820 0.130 0.000 2.303 65 A HA 0.558 4.879 4.320 0.000 0.000 0.317 65 A C 0.398 177.938 177.584 -0.073 0.000 1.149 65 A CA -0.442 51.615 52.037 0.033 0.000 0.822 65 A CB 0.540 19.657 19.000 0.195 0.000 1.131 65 A HN 0.855 nan 8.150 nan 0.000 0.493 66 Q N -0.149 119.494 119.800 -0.261 0.000 2.451 66 Q HA 0.050 4.390 4.340 0.000 0.000 0.206 66 Q C -0.107 175.795 176.000 -0.162 0.000 0.947 66 Q CA 0.636 56.299 55.803 -0.235 0.000 0.937 66 Q CB 0.120 28.660 28.738 -0.331 0.000 1.025 66 Q HN 0.745 nan 8.270 nan 0.000 0.511 67 N N -1.381 117.257 118.700 -0.102 0.000 3.533 67 N HA 0.490 5.231 4.740 0.000 0.000 0.229 67 N C -2.227 173.379 175.510 0.159 0.000 1.418 67 N CA 0.067 53.125 53.050 0.013 0.000 0.880 67 N CB 0.870 39.359 38.487 0.003 0.000 1.415 67 N HN -0.033 nan 8.380 nan 0.000 0.491 68 A N 0.230 123.083 122.820 0.055 0.000 2.567 68 A HA 0.656 4.976 4.320 0.000 0.000 0.291 68 A C -1.499 176.027 177.584 -0.097 0.000 1.048 68 A CA -0.523 51.511 52.037 -0.006 0.000 0.661 68 A CB 0.341 19.282 19.000 -0.099 0.000 1.288 68 A HN 0.914 nan 8.150 nan 0.000 0.424 69 I N -1.693 118.787 120.570 -0.151 0.000 2.750 69 I HA 0.702 4.872 4.170 0.000 0.000 0.308 69 I C 1.193 177.176 176.117 -0.223 0.000 1.016 69 I CA -0.100 61.074 61.300 -0.210 0.000 1.098 69 I CB 2.134 39.955 38.000 -0.299 0.000 1.279 69 I HN 0.763 nan 8.210 nan 0.000 0.454 70 T N 0.611 115.026 114.554 -0.231 0.000 2.962 70 T HA 0.026 4.376 4.350 0.000 0.000 0.270 70 T C 0.674 175.277 174.700 -0.161 0.000 1.088 70 T CA 0.689 62.679 62.100 -0.183 0.000 1.127 70 T CB -0.423 68.353 68.868 -0.153 0.000 0.883 70 T HN 0.865 nan 8.240 nan 0.000 0.493 71 R N -0.386 119.979 120.500 -0.225 0.000 2.710 71 R HA 0.684 5.024 4.340 0.000 0.000 0.270 71 R C -1.346 174.907 176.300 -0.079 0.000 1.021 71 R CA -0.911 55.117 56.100 -0.119 0.000 0.889 71 R CB 1.143 31.413 30.300 -0.052 0.000 1.243 71 R HN -0.029 nan 8.270 nan 0.000 0.464 72 S N -0.421 115.314 115.700 0.057 0.000 2.652 72 S HA 0.893 5.363 4.470 0.000 0.000 0.270 72 S C 0.315 175.099 174.600 0.306 0.000 1.243 72 S CA 0.201 58.486 58.200 0.140 0.000 0.999 72 S CB 1.446 64.691 63.200 0.075 0.000 0.973 72 S HN 1.012 nan 8.310 nan 0.000 0.544 73 G N -0.136 108.830 108.800 0.277 0.000 2.288 73 G HA2 0.361 4.321 3.960 0.000 0.000 0.227 73 G HA3 0.361 4.321 3.960 0.000 0.000 0.227 73 G C -0.958 173.860 174.900 -0.136 0.000 1.339 73 G CA -0.391 44.766 45.100 0.096 0.000 1.057 73 G HN 1.106 nan 8.290 nan 0.000 0.470 74 A N 0.048 122.537 122.820 -0.553 0.000 3.037 74 A HA 0.661 4.981 4.320 0.000 0.000 0.272 74 A C -0.592 176.466 177.584 -0.877 0.000 1.723 74 A CA 0.090 51.788 52.037 -0.565 0.000 1.413 74 A CB -1.316 17.417 19.000 -0.445 0.000 1.112 74 A HN 0.975 nan 8.150 nan 0.000 0.606 75 F N 0.347 120.277 119.950 -0.033 0.000 2.646 75 F HA 0.190 4.717 4.527 0.000 0.000 0.336 75 F C 0.689 176.462 175.800 -0.046 0.000 1.437 75 F CA -0.636 57.342 58.000 -0.037 0.000 1.142 75 F CB 0.379 39.354 39.000 -0.043 0.000 1.530 75 F HN 0.143 nan 8.300 nan 0.000 0.591 76 T N 1.174 115.752 114.554 0.041 0.000 2.849 76 T HA 0.287 4.637 4.350 0.000 0.000 0.289 76 T C 1.250 175.963 174.700 0.022 0.000 1.010 76 T CA 1.829 63.938 62.100 0.015 0.000 1.161 76 T CB 0.362 69.225 68.868 -0.008 0.000 0.989 76 T HN 1.017 nan 8.240 nan 0.000 0.523 77 G N 2.867 111.664 108.800 -0.005 0.000 2.217 77 G HA2 -0.192 3.768 3.960 0.000 0.000 0.246 77 G HA3 -0.192 3.768 3.960 0.000 0.000 0.246 77 G C 0.064 174.932 174.900 -0.052 0.000 0.990 77 G CA -0.127 44.960 45.100 -0.022 0.000 0.627 77 G HN 0.642 nan 8.290 nan 0.000 0.522 78 E N -0.406 119.766 120.200 -0.047 0.000 2.239 78 E HA 0.704 5.054 4.350 0.000 0.000 0.261 78 E C -0.320 176.146 176.600 -0.224 0.000 1.016 78 E CA -0.626 55.708 56.400 -0.110 0.000 0.882 78 E CB 2.251 31.918 29.700 -0.056 0.000 1.190 78 E HN 0.276 nan 8.360 nan 0.000 0.415 79 V N 1.085 120.786 119.914 -0.355 0.000 2.638 79 V HA 0.250 4.370 4.120 0.000 0.000 0.306 79 V C 0.029 175.968 176.094 -0.259 0.000 1.052 79 V CA -0.742 61.298 62.300 -0.434 0.000 0.885 79 V CB 1.832 33.061 31.823 -0.990 0.000 0.999 79 V HN 0.775 nan 8.190 nan 0.000 0.424 80 S N 4.372 119.971 115.700 -0.168 0.000 2.672 80 S HA 0.583 5.053 4.470 0.000 0.000 0.276 80 S C 1.008 175.563 174.600 -0.076 0.000 1.207 80 S CA -0.719 57.407 58.200 -0.123 0.000 1.002 80 S CB 1.236 64.385 63.200 -0.084 0.000 0.998 80 S HN 0.511 nan 8.310 nan 0.000 0.542 81 L N 0.371 121.538 121.223 -0.094 0.000 2.042 81 L HA -0.159 4.182 4.340 0.000 0.000 0.210 81 L C 3.004 179.962 176.870 0.147 0.000 1.076 81 L CA 1.602 56.398 54.840 -0.074 0.000 0.749 81 L CB -0.636 41.327 42.059 -0.161 0.000 0.893 81 L HN 0.739 nan 8.230 nan 0.000 0.432 82 Q N 0.430 120.285 119.800 0.091 0.000 2.124 82 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 82 Q C 2.047 178.113 176.000 0.110 0.000 0.977 82 Q CA 1.698 57.568 55.803 0.112 0.000 0.850 82 Q CB -0.253 28.523 28.738 0.064 0.000 0.901 82 Q HN 0.496 nan 8.270 nan 0.000 0.429 83 I N -0.529 120.085 120.570 0.073 0.000 2.252 83 I HA -0.269 3.901 4.170 0.000 0.000 0.245 83 I C 1.943 178.135 176.117 0.125 0.000 1.102 83 I CA 0.800 62.139 61.300 0.065 0.000 1.385 83 I CB -0.162 37.833 38.000 -0.008 0.000 1.064 83 I HN 0.204 nan 8.210 nan 0.000 0.414 84 L N 0.438 121.757 121.223 0.160 0.000 2.093 84 L HA -0.224 4.116 4.340 0.000 0.000 0.208 84 L C 2.561 179.620 176.870 0.314 0.000 1.085 84 L CA 1.332 56.329 54.840 0.263 0.000 0.755 84 L CB -0.452 41.812 42.059 0.342 0.000 0.904 84 L HN 0.180 nan 8.230 nan 0.000 0.435 85 K N 0.519 121.102 120.400 0.304 0.000 2.057 85 K HA -0.259 4.061 4.320 0.000 0.000 0.207 85 K C 1.761 178.414 176.600 0.090 0.000 1.049 85 K CA 1.977 58.338 56.287 0.123 0.000 0.931 85 K CB -0.109 32.460 32.500 0.114 0.000 0.714 85 K HN 0.252 nan 8.250 nan 0.000 0.440 86 D N -1.021 119.451 120.400 0.119 0.000 2.218 86 D HA -0.230 4.410 4.640 0.000 0.000 0.204 86 D C 1.552 177.918 176.300 0.109 0.000 0.976 86 D CA 0.921 54.977 54.000 0.093 0.000 0.853 86 D CB -0.061 40.796 40.800 0.095 0.000 0.939 86 D HN 0.385 nan 8.370 nan 0.000 0.481 87 Y N -0.297 120.030 120.300 0.046 0.000 2.546 87 Y HA 0.213 4.763 4.550 0.001 0.000 0.287 87 Y C 1.490 177.417 175.900 0.045 0.000 1.158 87 Y CA 0.916 59.045 58.100 0.048 0.000 1.307 87 Y CB 0.500 38.999 38.460 0.066 0.000 1.036 87 Y HN 0.118 nan 8.280 nan 0.000 0.532 88 G N 0.588 109.445 108.800 0.094 0.000 2.131 88 G HA2 -0.196 3.764 3.960 0.000 0.000 0.201 88 G HA3 -0.196 3.764 3.960 0.000 0.000 0.201 88 G C -0.327 174.629 174.900 0.094 0.000 1.000 88 G CA 0.038 45.160 45.100 0.035 0.000 0.680 88 G HN 0.129 nan 8.290 nan 0.000 0.514 89 I N 1.813 122.476 120.570 0.155 0.000 2.336 89 I HA 0.486 4.656 4.170 0.000 0.000 0.292 89 I C 1.174 177.284 176.117 -0.011 0.000 0.991 89 I CA 0.179 61.595 61.300 0.192 0.000 1.227 89 I CB 1.389 39.584 38.000 0.326 0.000 1.366 89 I HN 0.367 nan 8.210 nan 0.000 0.466 90 S N 3.088 118.790 115.700 0.003 0.000 2.819 90 S HA 0.258 4.729 4.470 0.000 0.000 0.249 90 S C -0.702 173.946 174.600 0.079 0.000 1.030 90 S CA -0.527 57.446 58.200 -0.379 0.000 1.052 90 S CB -0.031 63.041 63.200 -0.214 0.000 1.017 90 S HN 0.548 nan 8.310 nan 0.000 0.576 91 W N 0.705 122.181 121.300 0.292 0.000 2.785 91 W HA 0.738 5.398 4.660 0.000 0.000 0.333 91 W C -0.887 175.831 176.519 0.332 0.000 1.062 91 W CA -0.717 56.822 57.345 0.324 0.000 1.233 91 W CB 2.038 31.579 29.460 0.136 0.000 1.413 91 W HN 0.044 nan 8.180 nan 0.000 0.489 92 V N 4.321 124.482 119.914 0.412 0.000 3.012 92 V HA 0.694 4.814 4.120 0.000 0.000 0.307 92 V C -1.726 174.438 176.094 0.116 0.000 1.166 92 V CA -0.945 61.459 62.300 0.172 0.000 0.974 92 V CB 2.278 34.041 31.823 -0.101 0.000 1.040 92 V HN 0.204 nan 8.190 nan 0.000 0.428 93 V N 7.239 127.195 119.914 0.070 0.000 2.394 93 V HA 0.593 4.713 4.120 0.000 0.000 0.282 93 V C -0.223 175.883 176.094 0.020 0.000 1.031 93 V CA -0.325 62.012 62.300 0.061 0.000 0.881 93 V CB 1.210 33.063 31.823 0.050 0.000 0.982 93 V HN 0.711 nan 8.190 nan 0.000 0.451 94 L N 3.267 124.501 121.223 0.018 0.000 2.388 94 L HA 0.786 5.126 4.340 0.000 0.000 0.264 94 L C 0.957 177.837 176.870 0.015 0.000 0.998 94 L CA -0.371 54.468 54.840 -0.003 0.000 0.817 94 L CB 2.090 44.119 42.059 -0.050 0.000 1.338 94 L HN 0.795 nan 8.230 nan 0.000 0.414 95 G N -0.086 108.726 108.800 0.020 0.000 2.148 95 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 95 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 95 G C 0.329 175.244 174.900 0.024 0.000 0.981 95 G CA 0.081 45.189 45.100 0.013 0.000 0.670 95 G HN 0.787 nan 8.290 nan 0.000 0.528 96 H N 1.388 120.445 119.070 -0.022 0.000 3.038 96 H HA 0.189 4.745 4.556 0.000 0.000 0.338 96 H C 2.169 177.472 175.328 -0.043 0.000 1.041 96 H CA 1.282 57.312 56.048 -0.030 0.000 1.394 96 H CB 0.885 30.635 29.762 -0.019 0.000 1.357 96 H HN 0.429 nan 8.280 nan 0.000 0.600 97 S N 3.053 118.523 115.700 -0.382 0.000 2.402 97 S HA -0.217 4.253 4.470 0.000 0.000 0.233 97 S C 1.600 176.134 174.600 -0.109 0.000 1.030 97 S CA 1.656 59.719 58.200 -0.228 0.000 1.003 97 S CB -0.151 62.860 63.200 -0.314 0.000 0.813 97 S HN 0.765 nan 8.310 nan 0.000 0.477 98 E N 0.929 121.219 120.200 0.150 0.000 2.150 98 E HA -0.028 4.322 4.350 0.000 0.000 0.193 98 E C 2.526 179.197 176.600 0.119 0.000 0.985 98 E CA 0.903 57.335 56.400 0.053 0.000 0.814 98 E CB -0.050 29.840 29.700 0.316 0.000 0.752 98 E HN 0.538 nan 8.360 nan 0.000 0.466 99 R N 0.130 120.766 120.500 0.228 0.000 2.119 99 R HA 0.067 4.407 4.340 0.000 0.000 0.222 99 R C 2.214 178.609 176.300 0.159 0.000 1.088 99 R CA 0.502 56.786 56.100 0.306 0.000 0.984 99 R CB -0.051 30.369 30.300 0.200 0.000 0.884 99 R HN 0.065 nan 8.270 nan 0.000 0.447 100 R N 0.471 120.993 120.500 0.038 0.000 2.115 100 R HA 0.010 4.351 4.340 0.000 0.000 0.230 100 R C 2.121 178.377 176.300 -0.073 0.000 1.111 100 R CA 0.976 57.066 56.100 -0.015 0.000 0.976 100 R CB -0.018 30.253 30.300 -0.047 0.000 0.870 100 R HN 0.182 nan 8.270 nan 0.000 0.445 101 L N -1.614 119.494 121.223 -0.191 0.000 2.253 101 L HA 0.017 4.357 4.340 0.000 0.000 0.205 101 L C 1.352 178.065 176.870 -0.262 0.000 1.078 101 L CA 0.655 55.323 54.840 -0.287 0.000 0.805 101 L CB -0.033 41.741 42.059 -0.474 0.000 0.963 101 L HN 0.129 nan 8.230 nan 0.000 0.459 102 Y N -2.462 117.724 120.300 -0.190 0.000 2.497 102 Y HA 0.084 4.634 4.550 0.000 0.000 0.265 102 Y C 0.972 176.430 175.900 -0.735 0.000 1.111 102 Y CA -0.367 57.439 58.100 -0.489 0.000 1.288 102 Y CB -0.111 37.911 38.460 -0.730 0.000 1.082 102 Y HN 0.042 nan 8.280 nan 0.000 0.536 103 Y N -0.877 119.509 120.300 0.143 0.000 2.682 103 Y HA 0.471 5.021 4.550 0.001 0.000 0.251 103 Y C 1.660 177.591 175.900 0.051 0.000 1.172 103 Y CA -0.712 57.444 58.100 0.093 0.000 1.186 103 Y CB 0.546 39.060 38.460 0.089 0.000 1.216 103 Y HN 0.119 nan 8.280 nan 0.000 0.540 104 G N 0.705 109.563 108.800 0.095 0.000 2.233 104 G HA2 -0.338 3.622 3.960 0.000 0.000 0.270 104 G HA3 -0.338 3.622 3.960 0.000 0.000 0.270 104 G C 0.033 174.969 174.900 0.060 0.000 1.011 104 G CA 0.244 45.381 45.100 0.062 0.000 0.762 104 G HN 0.487 nan 8.290 nan 0.000 0.511 105 E N 1.629 121.874 120.200 0.074 0.000 2.292 105 E HA 0.292 4.642 4.350 0.000 0.000 0.265 105 E C 1.404 178.015 176.600 0.019 0.000 1.093 105 E CA 0.580 57.009 56.400 0.047 0.000 0.922 105 E CB 0.343 30.075 29.700 0.054 0.000 1.001 105 E HN 0.563 nan 8.360 nan 0.000 0.444 106 T N 0.768 115.329 114.554 0.011 0.000 2.771 106 T HA 0.113 4.463 4.350 0.000 0.000 0.290 106 T C 1.135 175.831 174.700 -0.007 0.000 1.005 106 T CA -0.709 61.391 62.100 0.001 0.000 0.944 106 T CB 0.698 69.567 68.868 0.003 0.000 1.147 106 T HN 0.196 nan 8.240 nan 0.000 0.534 107 N N 1.115 119.809 118.700 -0.011 0.000 2.142 107 N HA -0.104 4.637 4.740 0.000 0.000 0.186 107 N C 2.022 177.523 175.510 -0.016 0.000 1.023 107 N CA 1.399 54.440 53.050 -0.016 0.000 0.852 107 N CB -0.332 38.145 38.487 -0.017 0.000 0.998 107 N HN 0.820 nan 8.380 nan 0.000 0.424 108 E N 0.802 120.996 120.200 -0.011 0.000 2.106 108 E HA -0.116 4.234 4.350 0.000 0.000 0.192 108 E C 2.059 178.648 176.600 -0.018 0.000 0.984 108 E CA 0.721 57.114 56.400 -0.011 0.000 0.806 108 E CB -0.576 29.121 29.700 -0.005 0.000 0.750 108 E HN 0.377 nan 8.360 nan 0.000 0.458 109 I N 1.330 121.890 120.570 -0.016 0.000 2.252 109 I HA -0.211 3.959 4.170 0.000 0.000 0.245 109 I C 2.548 178.644 176.117 -0.035 0.000 1.102 109 I CA 0.751 62.037 61.300 -0.024 0.000 1.385 109 I CB -0.063 37.929 38.000 -0.013 0.000 1.064 109 I HN -0.061 nan 8.210 nan 0.000 0.414 110 V N 0.925 120.821 119.914 -0.030 0.000 2.427 110 V HA -0.261 3.860 4.120 0.000 0.000 0.248 110 V C 2.637 178.699 176.094 -0.053 0.000 1.051 110 V CA 1.858 64.135 62.300 -0.039 0.000 1.048 110 V CB -0.968 30.838 31.823 -0.029 0.000 0.666 110 V HN 0.480 nan 8.190 nan 0.000 0.456 111 A N -0.121 122.671 122.820 -0.046 0.000 1.898 111 A HA -0.214 4.106 4.320 0.000 0.000 0.216 111 A C 2.196 179.742 177.584 -0.064 0.000 1.181 111 A CA 1.864 53.869 52.037 -0.053 0.000 0.620 111 A CB -0.445 18.536 19.000 -0.032 0.000 0.819 111 A HN 0.505 nan 8.150 nan 0.000 0.442 112 E N 0.351 120.518 120.200 -0.056 0.000 2.077 112 E HA -0.135 4.216 4.350 0.000 0.000 0.193 112 E C 1.933 178.482 176.600 -0.085 0.000 0.989 112 E CA 1.587 57.949 56.400 -0.062 0.000 0.800 112 E CB -0.218 29.450 29.700 -0.054 0.000 0.746 112 E HN 0.597 nan 8.360 nan 0.000 0.452 113 K N -0.531 119.814 120.400 -0.092 0.000 2.057 113 K HA -0.102 4.219 4.320 0.000 0.000 0.207 113 K C 2.062 178.581 176.600 -0.134 0.000 1.049 113 K CA 1.425 57.642 56.287 -0.116 0.000 0.931 113 K CB -0.097 32.340 32.500 -0.105 0.000 0.714 113 K HN 0.042 nan 8.250 nan 0.000 0.440 114 V N 1.016 120.855 119.914 -0.125 0.000 2.379 114 V HA -0.207 3.913 4.120 0.000 0.000 0.245 114 V C 2.297 178.298 176.094 -0.155 0.000 1.044 114 V CA 1.880 64.090 62.300 -0.149 0.000 1.036 114 V CB -0.564 31.166 31.823 -0.155 0.000 0.664 114 V HN 0.343 nan 8.190 nan 0.000 0.453 115 A N -0.458 122.283 122.820 -0.131 0.000 1.883 115 A HA -0.264 4.056 4.320 0.000 0.000 0.217 115 A C 2.175 179.699 177.584 -0.100 0.000 1.186 115 A CA 1.792 53.759 52.037 -0.116 0.000 0.624 115 A CB -0.499 18.451 19.000 -0.082 0.000 0.822 115 A HN 0.523 nan 8.150 nan 0.000 0.444 116 Q N -0.567 119.176 119.800 -0.095 0.000 2.119 116 Q HA -0.045 4.295 4.340 0.000 0.000 0.201 116 Q C 2.373 178.324 176.000 -0.081 0.000 0.972 116 Q CA 1.560 57.315 55.803 -0.081 0.000 0.847 116 Q CB -0.866 27.818 28.738 -0.089 0.000 0.903 116 Q HN 0.668 nan 8.270 nan 0.000 0.433 117 A N 0.099 122.840 122.820 -0.132 0.000 1.930 117 A HA -0.162 4.158 4.320 0.000 0.000 0.217 117 A C 2.516 180.094 177.584 -0.010 0.000 1.175 117 A CA 1.345 53.290 52.037 -0.154 0.000 0.627 117 A CB -0.862 17.967 19.000 -0.285 0.000 0.815 117 A HN 0.443 nan 8.150 nan 0.000 0.443 118 C N -1.134 118.117 119.300 -0.081 0.000 2.446 118 C HA 0.104 4.565 4.460 0.000 0.000 0.277 118 C C 3.280 178.235 174.990 -0.059 0.000 1.275 118 C CA 0.721 59.679 59.018 -0.100 0.000 1.727 118 C CB -1.217 26.421 27.740 -0.170 0.000 2.010 118 C HN 0.702 nan 8.230 nan 0.000 0.486 119 A N 0.032 122.824 122.820 -0.047 0.000 2.070 119 A HA 0.150 4.471 4.320 0.000 0.000 0.220 119 A C 2.090 179.677 177.584 0.005 0.000 1.159 119 A CA 1.799 53.819 52.037 -0.028 0.000 0.656 119 A CB -0.466 18.517 19.000 -0.029 0.000 0.800 119 A HN 0.606 nan 8.150 nan 0.000 0.453 120 A N -2.079 120.773 122.820 0.055 0.000 2.275 120 A HA 0.449 4.770 4.320 0.000 0.000 0.212 120 A C 1.609 179.244 177.584 0.085 0.000 1.201 120 A CA 1.045 53.149 52.037 0.112 0.000 0.843 120 A CB -0.648 18.488 19.000 0.228 0.000 0.873 120 A HN 1.793 nan 8.150 nan 0.000 0.492 121 G N -1.815 107.002 108.800 0.029 0.000 2.141 121 G HA2 -0.228 3.732 3.960 0.000 0.000 0.231 121 G HA3 -0.228 3.732 3.960 0.000 0.000 0.231 121 G C -0.054 174.760 174.900 -0.143 0.000 0.984 121 G CA 0.000 45.053 45.100 -0.078 0.000 0.660 121 G HN 0.276 nan 8.290 nan 0.000 0.525 122 F N 0.314 120.167 119.950 -0.163 0.000 2.380 122 F HA 0.641 5.169 4.527 0.001 0.000 0.325 122 F C 1.133 176.707 175.800 -0.376 0.000 1.136 122 F CA -0.334 57.550 58.000 -0.194 0.000 1.171 122 F CB 0.762 39.685 39.000 -0.127 0.000 1.230 122 F HN 0.098 nan 8.300 nan 0.000 0.554 123 H N 0.267 119.123 119.070 -0.357 0.000 2.517 123 H HA 0.548 5.104 4.556 0.000 0.000 0.317 123 H C -0.920 174.131 175.328 -0.463 0.000 1.080 123 H CA -0.254 55.352 56.048 -0.737 0.000 1.301 123 H CB 1.037 29.636 29.762 -1.938 0.000 1.425 123 H HN 0.217 nan 8.280 nan 0.000 0.471 124 V N 5.668 125.447 119.914 -0.226 0.000 2.555 124 V HA 0.282 4.402 4.120 0.000 0.000 0.302 124 V C 0.096 176.180 176.094 -0.016 0.000 1.038 124 V CA -0.755 61.488 62.300 -0.094 0.000 0.887 124 V CB 1.833 33.577 31.823 -0.131 0.000 0.991 124 V HN 0.677 nan 8.190 nan 0.000 0.434 125 I N 4.658 125.271 120.570 0.072 0.000 2.388 125 I HA 0.321 4.491 4.170 0.000 0.000 0.281 125 I C -0.459 175.694 176.117 0.059 0.000 1.046 125 I CA -0.563 60.805 61.300 0.113 0.000 1.187 125 I CB 1.476 39.591 38.000 0.191 0.000 1.351 125 I HN 0.361 nan 8.210 nan 0.000 0.472 126 V N 4.787 124.718 119.914 0.029 0.000 2.432 126 V HA 0.245 4.366 4.120 0.000 0.000 0.275 126 V C 0.266 176.372 176.094 0.020 0.000 1.043 126 V CA -0.630 61.674 62.300 0.006 0.000 0.925 126 V CB 1.047 32.856 31.823 -0.023 0.000 0.985 126 V HN 0.716 nan 8.190 nan 0.000 0.466 127 C N 5.401 124.701 119.300 0.001 0.000 2.350 127 C HA 0.809 5.270 4.460 0.000 0.000 0.348 127 C C 0.397 175.365 174.990 -0.037 0.000 1.260 127 C CA -0.504 58.495 59.018 -0.032 0.000 1.966 127 C CB 0.546 28.227 27.740 -0.098 0.000 2.380 127 C HN 0.899 nan 8.230 nan 0.000 0.535 128 V N 0.759 120.662 119.914 -0.018 0.000 3.078 128 V HA 1.103 5.223 4.120 0.000 0.000 0.311 128 V C -0.280 175.845 176.094 0.052 0.000 1.138 128 V CA -0.071 62.239 62.300 0.018 0.000 1.007 128 V CB 1.480 33.332 31.823 0.048 0.000 1.045 128 V HN 1.443 nan 8.190 nan 0.000 0.432 129 G N 1.505 110.352 108.800 0.079 0.000 2.384 129 G HA2 0.492 4.452 3.960 0.000 0.000 0.300 129 G HA3 0.492 4.452 3.960 0.000 0.000 0.300 129 G C -1.534 173.437 174.900 0.117 0.000 1.582 129 G CA -0.114 45.061 45.100 0.125 0.000 0.875 129 G HN 1.329 nan 8.290 nan 0.000 0.628 130 E N 0.155 120.492 120.200 0.229 0.000 2.212 130 E HA 0.692 5.042 4.350 0.000 0.000 0.270 130 E C 0.357 177.082 176.600 0.208 0.000 0.956 130 E CA -0.266 56.243 56.400 0.181 0.000 0.825 130 E CB 1.667 31.474 29.700 0.178 0.000 1.167 130 E HN 0.748 nan 8.360 nan 0.000 0.400 131 T N 0.237 114.868 114.554 0.128 0.000 2.788 131 T HA 0.098 4.448 4.350 0.000 0.000 0.280 131 T C 1.016 175.828 174.700 0.186 0.000 0.984 131 T CA -0.169 62.007 62.100 0.126 0.000 0.972 131 T CB 0.640 69.540 68.868 0.054 0.000 1.039 131 T HN 0.530 nan 8.240 nan 0.000 0.530 132 N N 0.796 119.608 118.700 0.187 0.000 2.120 132 N HA -0.152 4.588 4.740 0.000 0.000 0.188 132 N C 1.795 177.358 175.510 0.088 0.000 1.024 132 N CA 1.973 55.135 53.050 0.186 0.000 0.852 132 N CB -0.379 38.207 38.487 0.165 0.000 1.003 132 N HN 0.859 nan 8.380 nan 0.000 0.424 133 E N 0.261 120.499 120.200 0.063 0.000 2.058 133 E HA -0.203 4.147 4.350 0.000 0.000 0.194 133 E C 1.685 178.297 176.600 0.021 0.000 0.997 133 E CA 1.445 57.865 56.400 0.034 0.000 0.801 133 E CB -0.483 29.233 29.700 0.026 0.000 0.746 133 E HN 0.502 nan 8.360 nan 0.000 0.450 134 E N 0.761 120.978 120.200 0.028 0.000 2.077 134 E HA -0.210 4.140 4.350 0.000 0.000 0.193 134 E C 2.256 178.851 176.600 -0.009 0.000 0.989 134 E CA 1.092 57.501 56.400 0.014 0.000 0.800 134 E CB -0.187 29.530 29.700 0.029 0.000 0.746 134 E HN 0.197 nan 8.360 nan 0.000 0.452 135 R N 1.312 121.801 120.500 -0.018 0.000 2.075 135 R HA -0.148 4.192 4.340 0.000 0.000 0.232 135 R C 1.965 178.201 176.300 -0.107 0.000 1.126 135 R CA 1.415 57.449 56.100 -0.111 0.000 0.963 135 R CB 0.055 30.204 30.300 -0.252 0.000 0.858 135 R HN 0.123 nan 8.270 nan 0.000 0.435 136 E N -0.439 119.724 120.200 -0.061 0.000 2.150 136 E HA -0.116 4.235 4.350 0.000 0.000 0.193 136 E C 1.348 177.925 176.600 -0.038 0.000 0.985 136 E CA 0.970 57.341 56.400 -0.048 0.000 0.814 136 E CB 0.072 29.762 29.700 -0.016 0.000 0.752 136 E HN 0.471 nan 8.360 nan 0.000 0.466 137 A N 0.008 122.811 122.820 -0.028 0.000 2.238 137 A HA 0.241 4.561 4.320 0.000 0.000 0.208 137 A C 1.502 179.068 177.584 -0.030 0.000 1.177 137 A CA 0.713 52.737 52.037 -0.022 0.000 0.804 137 A CB -0.313 18.680 19.000 -0.012 0.000 0.823 137 A HN 0.303 nan 8.150 nan 0.000 0.482 138 G N -0.241 108.531 108.800 -0.045 0.000 2.176 138 G HA2 -0.284 3.677 3.960 0.000 0.000 0.252 138 G HA3 -0.284 3.677 3.960 0.000 0.000 0.252 138 G C 0.580 175.456 174.900 -0.041 0.000 1.024 138 G CA 0.485 45.555 45.100 -0.050 0.000 0.755 138 G HN 0.598 nan 8.290 nan 0.000 0.507 139 R N -0.411 120.068 120.500 -0.035 0.000 2.552 139 R HA 0.220 4.560 4.340 0.000 0.000 0.314 139 R C 2.059 178.344 176.300 -0.024 0.000 1.041 139 R CA 0.428 56.513 56.100 -0.025 0.000 1.076 139 R CB 0.013 30.304 30.300 -0.015 0.000 1.290 139 R HN 0.301 nan 8.270 nan 0.000 0.563 140 T N 1.528 116.060 114.554 -0.037 0.000 2.597 140 T HA -0.276 4.075 4.350 0.000 0.000 0.267 140 T C 2.059 176.742 174.700 -0.029 0.000 1.053 140 T CA 2.108 64.192 62.100 -0.026 0.000 1.165 140 T CB -0.107 68.725 68.868 -0.059 0.000 0.863 140 T HN 0.441 nan 8.240 nan 0.000 0.427 141 A N 1.336 124.131 122.820 -0.043 0.000 1.877 141 A HA 0.152 4.472 4.320 0.000 0.000 0.216 141 A C 2.681 180.232 177.584 -0.054 0.000 1.186 141 A CA 2.002 54.009 52.037 -0.051 0.000 0.620 141 A CB -1.231 17.748 19.000 -0.035 0.000 0.822 141 A HN 0.533 nan 8.150 nan 0.000 0.443 142 A N -0.563 122.235 122.820 -0.037 0.000 1.908 142 A HA -0.059 4.261 4.320 0.000 0.000 0.218 142 A C 2.269 179.825 177.584 -0.046 0.000 1.181 142 A CA 2.034 54.051 52.037 -0.035 0.000 0.627 142 A CB -1.002 17.986 19.000 -0.020 0.000 0.818 142 A HN 0.403 nan 8.150 nan 0.000 0.445 143 V N 0.122 120.016 119.914 -0.033 0.000 2.244 143 V HA -0.237 3.883 4.120 0.000 0.000 0.244 143 V C 2.769 178.838 176.094 -0.042 0.000 1.042 143 V CA 2.065 64.350 62.300 -0.025 0.000 1.006 143 V CB -0.958 30.868 31.823 0.006 0.000 0.641 143 V HN 0.602 nan 8.190 nan 0.000 0.446 144 V N -1.534 118.355 119.914 -0.040 0.000 2.427 144 V HA -0.171 3.949 4.120 0.000 0.000 0.248 144 V C 2.190 178.183 176.094 -0.168 0.000 1.051 144 V CA 1.780 64.045 62.300 -0.059 0.000 1.048 144 V CB -0.894 30.909 31.823 -0.033 0.000 0.666 144 V HN 0.448 nan 8.190 nan 0.000 0.456 145 L N 0.310 121.395 121.223 -0.231 0.000 2.201 145 L HA -0.080 4.260 4.340 0.000 0.000 0.212 145 L C 2.749 179.383 176.870 -0.393 0.000 1.105 145 L CA 1.823 56.395 54.840 -0.448 0.000 0.775 145 L CB -0.897 40.911 42.059 -0.418 0.000 0.913 145 L HN 0.362 nan 8.230 nan 0.000 0.440 146 T N -1.055 113.377 114.554 -0.203 0.000 2.896 146 T HA -0.155 4.196 4.350 0.000 0.000 0.263 146 T C 1.902 176.529 174.700 -0.121 0.000 1.050 146 T CA 1.017 63.038 62.100 -0.131 0.000 1.140 146 T CB -0.011 68.816 68.868 -0.067 0.000 0.877 146 T HN 0.350 nan 8.240 nan 0.000 0.457 147 Q N 0.153 119.885 119.800 -0.113 0.000 2.084 147 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 147 Q C 2.220 178.161 176.000 -0.099 0.000 0.978 147 Q CA 1.003 56.757 55.803 -0.081 0.000 0.844 147 Q CB -0.225 28.480 28.738 -0.056 0.000 0.898 147 Q HN 0.272 nan 8.270 nan 0.000 0.426 148 L N 0.428 121.543 121.223 -0.180 0.000 2.072 148 L HA -0.007 4.333 4.340 0.000 0.000 0.205 148 L C 2.129 178.876 176.870 -0.204 0.000 1.079 148 L CA 1.914 56.636 54.840 -0.196 0.000 0.752 148 L CB -0.948 40.894 42.059 -0.362 0.000 0.906 148 L HN 0.113 nan 8.230 nan 0.000 0.436 149 A N -0.482 122.129 122.820 -0.348 0.000 1.978 149 A HA -0.146 4.174 4.320 0.000 0.000 0.220 149 A C 2.444 180.054 177.584 0.044 0.000 1.170 149 A CA 1.804 53.772 52.037 -0.116 0.000 0.636 149 A CB -1.050 17.914 19.000 -0.060 0.000 0.810 149 A HN 0.554 nan 8.150 nan 0.000 0.448 150 A N -0.173 122.643 122.820 -0.006 0.000 1.877 150 A HA -0.036 4.285 4.320 0.000 0.000 0.216 150 A C 2.403 180.006 177.584 0.031 0.000 1.186 150 A CA 2.294 54.340 52.037 0.015 0.000 0.620 150 A CB -1.191 17.802 19.000 -0.011 0.000 0.822 150 A HN 1.249 nan 8.150 nan 0.000 0.443 151 V N -2.264 117.666 119.914 0.026 0.000 2.488 151 V HA 0.081 4.201 4.120 0.000 0.000 0.246 151 V C 2.458 178.600 176.094 0.078 0.000 1.046 151 V CA 1.726 64.031 62.300 0.007 0.000 1.053 151 V CB -1.111 30.682 31.823 -0.051 0.000 0.679 151 V HN 0.556 nan 8.190 nan 0.000 0.458 152 A N -0.084 122.886 122.820 0.250 0.000 1.892 152 A HA -0.333 3.987 4.320 0.000 0.000 0.218 152 A C 2.353 180.123 177.584 0.311 0.000 1.188 152 A CA 2.409 54.742 52.037 0.494 0.000 0.631 152 A CB -0.934 18.460 19.000 0.657 0.000 0.822 152 A HN 0.706 nan 8.150 nan 0.000 0.447 153 Q N -0.632 119.296 119.800 0.213 0.000 2.234 153 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 153 Q C 1.733 177.789 176.000 0.093 0.000 0.980 153 Q CA 1.787 57.677 55.803 0.144 0.000 0.869 153 Q CB -0.072 28.731 28.738 0.109 0.000 0.912 153 Q HN 0.690 nan 8.270 nan 0.000 0.436 154 K N -0.636 119.802 120.400 0.064 0.000 2.361 154 K HA 0.158 4.478 4.320 0.000 0.000 0.196 154 K C 0.071 176.670 176.600 -0.002 0.000 1.039 154 K CA -0.048 56.249 56.287 0.017 0.000 1.001 154 K CB 0.434 32.925 32.500 -0.016 0.000 0.795 154 K HN 0.155 nan 8.250 nan 0.000 0.495 155 L N 1.409 122.639 121.223 0.011 0.000 2.343 155 L HA 0.195 4.535 4.340 0.000 0.000 0.275 155 L C 0.541 177.455 176.870 0.073 0.000 1.056 155 L CA -0.722 54.096 54.840 -0.035 0.000 0.804 155 L CB 1.554 43.468 42.059 -0.241 0.000 1.203 155 L HN 0.046 nan 8.230 nan 0.000 0.440 156 S N 1.469 117.191 115.700 0.037 0.000 2.669 156 S HA 0.243 4.714 4.470 0.000 0.000 0.270 156 S C 0.883 175.583 174.600 0.165 0.000 1.225 156 S CA -0.685 57.563 58.200 0.081 0.000 0.991 156 S CB 1.620 64.842 63.200 0.035 0.000 0.987 156 S HN 0.578 nan 8.310 nan 0.000 0.552 157 K N 1.131 121.632 120.400 0.168 0.000 2.032 157 K HA -0.142 4.178 4.320 0.000 0.000 0.209 157 K C 2.163 178.891 176.600 0.214 0.000 1.048 157 K CA 1.912 58.329 56.287 0.218 0.000 0.927 157 K CB -0.533 32.030 32.500 0.104 0.000 0.712 157 K HN 0.905 nan 8.250 nan 0.000 0.441 158 E N 0.283 120.549 120.200 0.110 0.000 2.265 158 E HA -0.153 4.198 4.350 0.000 0.000 0.196 158 E C 1.758 178.384 176.600 0.043 0.000 0.996 158 E CA 1.040 57.481 56.400 0.069 0.000 0.832 158 E CB -0.267 29.449 29.700 0.027 0.000 0.756 158 E HN 0.214 nan 8.360 nan 0.000 0.491 159 A N 1.218 124.044 122.820 0.011 0.000 1.933 159 A HA -0.128 4.192 4.320 0.000 0.000 0.218 159 A C 1.772 179.262 177.584 -0.157 0.000 1.175 159 A CA 1.081 53.044 52.037 -0.123 0.000 0.628 159 A CB -1.248 17.618 19.000 -0.223 0.000 0.814 159 A HN 0.397 nan 8.150 nan 0.000 0.444 160 W N 1.092 122.375 121.300 -0.028 0.000 2.424 160 W HA -0.153 4.508 4.660 0.000 0.000 0.264 160 W C 2.634 179.139 176.519 -0.025 0.000 1.229 160 W CA 1.366 58.701 57.345 -0.016 0.000 1.208 160 W CB -0.184 29.281 29.460 0.009 0.000 1.127 160 W HN 0.523 nan 8.180 nan 0.000 0.588 161 S N 0.114 115.892 115.700 0.130 0.000 2.481 161 S HA -0.048 4.423 4.470 0.000 0.000 0.231 161 S C 1.515 176.103 174.600 -0.021 0.000 0.996 161 S CA 0.559 58.802 58.200 0.071 0.000 0.942 161 S CB -0.168 63.055 63.200 0.038 0.000 0.768 161 S HN 0.361 nan 8.310 nan 0.000 0.520 162 R N 0.290 120.700 120.500 -0.150 0.000 2.546 162 R HA 0.410 4.750 4.340 0.000 0.000 0.320 162 R C -1.007 175.137 176.300 -0.260 0.000 1.021 162 R CA -0.100 55.765 56.100 -0.391 0.000 1.088 162 R CB 1.067 31.013 30.300 -0.591 0.000 1.278 162 R HN 0.241 nan 8.270 nan 0.000 0.557 163 V N 1.258 121.107 119.914 -0.107 0.000 2.435 163 V HA 0.370 4.490 4.120 0.000 0.000 0.290 163 V C -0.209 175.934 176.094 0.081 0.000 1.030 163 V CA -0.694 61.555 62.300 -0.086 0.000 0.881 163 V CB 2.165 33.840 31.823 -0.247 0.000 0.983 163 V HN -0.184 nan 8.190 nan 0.000 0.445 164 V N 5.570 125.532 119.914 0.079 0.000 2.735 164 V HA 0.549 4.669 4.120 0.000 0.000 0.310 164 V C -0.496 175.679 176.094 0.135 0.000 1.061 164 V CA -0.581 61.809 62.300 0.150 0.000 0.913 164 V CB 2.193 34.135 31.823 0.199 0.000 1.005 164 V HN 0.597 nan 8.190 nan 0.000 0.428 165 I N 3.205 123.864 120.570 0.148 0.000 2.412 165 I HA 0.739 4.909 4.170 0.000 0.000 0.296 165 I C 0.207 176.383 176.117 0.098 0.000 0.987 165 I CA -0.513 60.857 61.300 0.117 0.000 1.180 165 I CB 1.775 39.847 38.000 0.119 0.000 1.340 165 I HN 0.702 nan 8.210 nan 0.000 0.455 166 A N 6.080 128.947 122.820 0.079 0.000 2.311 166 A HA 0.449 4.769 4.320 0.000 0.000 0.306 166 A C -1.206 176.415 177.584 0.062 0.000 1.189 166 A CA -0.488 51.594 52.037 0.076 0.000 0.791 166 A CB 0.661 19.696 19.000 0.058 0.000 1.172 166 A HN 0.574 nan 8.150 nan 0.000 0.481 167 Y N 2.083 122.359 120.300 -0.039 0.000 2.365 167 Y HA 0.406 4.956 4.550 0.000 0.000 0.340 167 Y C 0.004 175.875 175.900 -0.049 0.000 1.016 167 Y CA -0.322 57.759 58.100 -0.032 0.000 1.196 167 Y CB 0.674 39.128 38.460 -0.009 0.000 1.167 167 Y HN 0.670 nan 8.280 nan 0.000 0.509 168 E N 8.928 128.715 120.200 -0.688 0.000 2.092 168 E HA 0.229 4.579 4.350 0.000 0.000 0.271 168 E C -2.493 173.545 176.600 -0.936 0.000 0.919 168 E CA -2.285 53.674 56.400 -0.735 0.000 0.760 168 E CB 1.112 30.533 29.700 -0.466 0.000 1.106 168 E HN 0.452 nan 8.360 nan 0.000 0.408 169 P HA 0.022 nan 4.420 nan 0.000 0.231 169 P C 0.884 177.782 177.300 -0.669 0.000 1.811 169 P CA 0.005 62.651 63.100 -0.757 0.000 1.051 169 P CB 0.273 31.530 31.700 -0.738 0.000 1.951 170 V N 1.986 121.702 119.914 -0.330 0.000 2.380 170 V HA -0.221 3.900 4.120 0.000 0.000 0.251 170 V C 2.398 178.417 176.094 -0.125 0.000 1.063 170 V CA 1.964 64.141 62.300 -0.205 0.000 1.055 170 V CB -1.468 30.295 31.823 -0.099 0.000 0.657 170 V HN 0.514 nan 8.190 nan 0.000 0.455 171 W N 1.324 122.609 121.300 -0.025 0.000 2.321 171 W HA -0.201 4.459 4.660 0.000 0.000 0.306 171 W C 2.265 178.790 176.519 0.010 0.000 1.217 171 W CA 1.565 58.913 57.345 0.006 0.000 1.257 171 W CB -1.381 28.102 29.460 0.038 0.000 1.145 171 W HN 0.292 nan 8.180 nan 0.000 0.509 172 A N 1.299 123.654 122.820 -0.774 0.000 1.898 172 A HA -0.005 4.315 4.320 0.000 0.000 0.214 172 A C 2.184 179.566 177.584 -0.336 0.000 1.183 172 A CA 1.525 53.154 52.037 -0.680 0.000 0.622 172 A CB -0.924 17.308 19.000 -1.280 0.000 0.824 172 A HN 0.255 nan 8.150 nan 0.000 0.444 173 I N 0.024 120.379 120.570 -0.358 0.000 2.163 173 I HA -0.218 3.952 4.170 0.000 0.000 0.243 173 I C 2.527 178.580 176.117 -0.107 0.000 1.085 173 I CA 1.417 62.592 61.300 -0.208 0.000 1.347 173 I CB -0.381 37.490 38.000 -0.216 0.000 1.044 173 I HN 0.386 nan 8.210 nan 0.000 0.408 174 G N -0.743 108.009 108.800 -0.081 0.000 2.744 174 G HA2 -0.135 3.826 3.960 0.000 0.000 0.211 174 G HA3 -0.135 3.826 3.960 0.000 0.000 0.211 174 G C 1.390 176.293 174.900 0.005 0.000 1.143 174 G CA 1.123 46.210 45.100 -0.022 0.000 0.788 174 G HN 0.480 nan 8.290 nan 0.000 0.534 175 T N -4.435 110.122 114.554 0.005 0.000 3.040 175 T HA 0.409 4.759 4.350 0.000 0.000 0.266 175 T C 1.777 176.488 174.700 0.019 0.000 1.005 175 T CA 0.877 62.997 62.100 0.033 0.000 0.906 175 T CB 0.501 69.418 68.868 0.082 0.000 1.082 175 T HN 1.110 nan 8.240 nan 0.000 0.531 176 G N 1.921 110.714 108.800 -0.011 0.000 2.184 176 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 176 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 176 G C 0.072 174.967 174.900 -0.008 0.000 0.975 176 G CA 0.389 45.482 45.100 -0.012 0.000 0.642 176 G HN 0.668 nan 8.290 nan 0.000 0.536 177 K N -0.514 119.883 120.400 -0.005 0.000 2.102 177 K HA 0.600 4.920 4.320 0.000 0.000 0.244 177 K C -0.184 176.396 176.600 -0.033 0.000 1.021 177 K CA -0.408 55.891 56.287 0.020 0.000 0.913 177 K CB 2.151 34.711 32.500 0.101 0.000 1.062 177 K HN 0.193 nan 8.250 nan 0.000 0.485 178 V N 1.336 121.255 119.914 0.009 0.000 2.409 178 V HA 0.415 4.535 4.120 0.000 0.000 0.291 178 V C -0.828 175.293 176.094 0.045 0.000 1.020 178 V CA -0.543 61.757 62.300 -0.000 0.000 0.848 178 V CB 1.180 33.017 31.823 0.023 0.000 0.990 178 V HN 0.867 nan 8.190 nan 0.000 0.430 179 A N 4.963 127.792 122.820 0.015 0.000 2.401 179 A HA 0.611 4.931 4.320 0.000 0.000 0.259 179 A C 0.665 178.331 177.584 0.137 0.000 1.103 179 A CA 0.356 52.485 52.037 0.154 0.000 0.789 179 A CB 0.252 19.350 19.000 0.164 0.000 1.035 179 A HN 1.220 nan 8.150 nan 0.000 0.491 180 T N 0.750 115.398 114.554 0.157 0.000 2.868 180 T HA 0.386 4.736 4.350 0.000 0.000 0.292 180 T C -1.837 172.874 174.700 0.017 0.000 1.028 180 T CA -1.247 60.898 62.100 0.074 0.000 1.059 180 T CB 0.640 69.555 68.868 0.079 0.000 0.991 180 T HN 0.339 nan 8.240 nan 0.000 0.531 181 P HA -0.081 nan 4.420 nan 0.000 0.216 181 P C 1.508 178.765 177.300 -0.072 0.000 1.150 181 P CA 0.998 64.034 63.100 -0.107 0.000 0.837 181 P CB 0.025 31.678 31.700 -0.078 0.000 0.786 182 Q N -0.575 119.215 119.800 -0.016 0.000 2.119 182 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 182 Q C 2.321 178.343 176.000 0.036 0.000 0.972 182 Q CA 1.455 57.258 55.803 -0.000 0.000 0.847 182 Q CB -0.834 27.910 28.738 0.009 0.000 0.903 182 Q HN 0.382 nan 8.270 nan 0.000 0.433 183 Q N -0.602 119.254 119.800 0.094 0.000 2.119 183 Q HA -0.091 4.249 4.340 0.000 0.000 0.201 183 Q C 1.970 178.113 176.000 0.239 0.000 0.972 183 Q CA 1.261 57.173 55.803 0.182 0.000 0.847 183 Q CB -0.155 28.784 28.738 0.333 0.000 0.903 183 Q HN 0.446 nan 8.270 nan 0.000 0.433 184 A N 0.622 123.555 122.820 0.188 0.000 1.873 184 A HA -0.251 4.069 4.320 0.000 0.000 0.215 184 A C 1.989 179.630 177.584 0.094 0.000 1.186 184 A CA 1.641 53.810 52.037 0.220 0.000 0.616 184 A CB -0.600 18.283 19.000 -0.194 0.000 0.823 184 A HN 0.307 nan 8.150 nan 0.000 0.442 185 Q N 0.240 120.008 119.800 -0.053 0.000 2.226 185 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 185 Q C 1.796 177.809 176.000 0.023 0.000 0.975 185 Q CA 2.172 57.940 55.803 -0.059 0.000 0.866 185 Q CB -0.405 28.285 28.738 -0.080 0.000 0.915 185 Q HN 0.751 nan 8.270 nan 0.000 0.440 186 E N -1.132 119.085 120.200 0.027 0.000 2.110 186 E HA -0.148 4.202 4.350 0.000 0.000 0.193 186 E C 1.534 178.129 176.600 -0.008 0.000 0.988 186 E CA 1.461 57.868 56.400 0.011 0.000 0.804 186 E CB 0.161 29.866 29.700 0.008 0.000 0.745 186 E HN 0.349 nan 8.360 nan 0.000 0.458 187 V N 0.263 120.162 119.914 -0.025 0.000 2.535 187 V HA -0.151 3.969 4.120 0.000 0.000 0.246 187 V C 2.061 178.091 176.094 -0.107 0.000 1.045 187 V CA 1.429 63.622 62.300 -0.177 0.000 1.058 187 V CB -0.589 30.865 31.823 -0.616 0.000 0.689 187 V HN 0.382 nan 8.190 nan 0.000 0.461 188 H N -0.179 118.818 119.070 -0.122 0.000 2.387 188 H HA -0.149 4.407 4.556 0.000 0.000 0.299 188 H C 2.466 177.778 175.328 -0.027 0.000 1.090 188 H CA 1.601 57.627 56.048 -0.037 0.000 1.332 188 H CB 0.253 30.029 29.762 0.023 0.000 1.386 188 H HN 0.385 nan 8.280 nan 0.000 0.516 189 E N 1.586 121.844 120.200 0.097 0.000 2.051 189 E HA -0.139 4.211 4.350 0.000 0.000 0.192 189 E C 2.425 179.041 176.600 0.027 0.000 0.991 189 E CA 0.760 57.187 56.400 0.046 0.000 0.799 189 E CB -0.180 29.534 29.700 0.024 0.000 0.748 189 E HN 0.397 nan 8.360 nan 0.000 0.449 190 L N 0.329 121.557 121.223 0.008 0.000 2.083 190 L HA -0.127 4.213 4.340 0.000 0.000 0.209 190 L C 2.404 179.297 176.870 0.038 0.000 1.083 190 L CA 1.420 56.268 54.840 0.013 0.000 0.752 190 L CB -0.493 41.554 42.059 -0.021 0.000 0.899 190 L HN 0.088 nan 8.230 nan 0.000 0.433 191 L N -0.392 120.829 121.223 -0.004 0.000 2.017 191 L HA -0.175 4.165 4.340 0.000 0.000 0.208 191 L C 2.946 179.862 176.870 0.076 0.000 1.073 191 L CA 1.720 56.565 54.840 0.008 0.000 0.745 191 L CB -0.518 41.499 42.059 -0.070 0.000 0.894 191 L HN 0.335 nan 8.230 nan 0.000 0.432 192 R N -0.048 120.481 120.500 0.049 0.000 2.115 192 R HA -0.156 4.184 4.340 0.000 0.000 0.230 192 R C 2.482 178.806 176.300 0.041 0.000 1.111 192 R CA 1.067 57.192 56.100 0.042 0.000 0.976 192 R CB -0.062 30.257 30.300 0.031 0.000 0.870 192 R HN 0.199 nan 8.270 nan 0.000 0.445 193 R N -0.566 119.966 120.500 0.053 0.000 2.073 193 R HA -0.215 4.125 4.340 0.000 0.000 0.234 193 R C 1.938 178.271 176.300 0.054 0.000 1.134 193 R CA 2.074 58.196 56.100 0.038 0.000 0.952 193 R CB -0.492 29.834 30.300 0.042 0.000 0.850 193 R HN 0.361 nan 8.270 nan 0.000 0.433 194 W N 0.388 121.647 121.300 -0.068 0.000 2.335 194 W HA -0.224 4.437 4.660 0.000 0.000 0.311 194 W C 1.831 178.283 176.519 -0.111 0.000 1.213 194 W CA 1.495 58.795 57.345 -0.075 0.000 1.274 194 W CB -0.291 29.132 29.460 -0.062 0.000 1.148 194 W HN -0.127 nan 8.180 nan 0.000 0.498 195 V N 0.970 120.980 119.914 0.160 0.000 2.358 195 V HA -0.294 3.826 4.120 0.000 0.000 0.246 195 V C 2.449 178.398 176.094 -0.241 0.000 1.047 195 V CA 2.316 64.564 62.300 -0.088 0.000 1.035 195 V CB -0.975 30.804 31.823 -0.073 0.000 0.658 195 V HN 0.238 nan 8.190 nan 0.000 0.452 196 R N 0.694 121.103 120.500 -0.152 0.000 2.152 196 R HA -0.134 4.206 4.340 0.000 0.000 0.232 196 R C 2.155 178.343 176.300 -0.187 0.000 1.117 196 R CA 1.736 57.747 56.100 -0.149 0.000 0.981 196 R CB -0.129 30.118 30.300 -0.088 0.000 0.870 196 R HN 0.648 nan 8.270 nan 0.000 0.451 197 S N -1.537 114.017 115.700 -0.243 0.000 2.523 197 S HA 0.157 4.627 4.470 0.000 0.000 0.217 197 S C 1.470 175.849 174.600 -0.370 0.000 0.996 197 S CA -0.264 57.781 58.200 -0.257 0.000 0.921 197 S CB 0.627 63.700 63.200 -0.212 0.000 0.829 197 S HN 0.116 nan 8.310 nan 0.000 0.495 198 K N 0.910 120.977 120.400 -0.554 0.000 2.367 198 K HA 0.521 4.841 4.320 0.000 0.000 0.198 198 K C 1.498 177.808 176.600 -0.483 0.000 1.132 198 K CA 0.580 56.460 56.287 -0.678 0.000 0.941 198 K CB -0.090 31.555 32.500 -1.425 0.000 1.052 198 K HN 0.385 nan 8.250 nan 0.000 0.507 199 L N -1.711 119.236 121.223 -0.460 0.000 2.445 199 L HA 0.446 4.786 4.340 0.000 0.000 0.207 199 L C 0.687 177.401 176.870 -0.260 0.000 1.053 199 L CA 0.135 54.757 54.840 -0.362 0.000 0.841 199 L CB 0.644 42.379 42.059 -0.540 0.000 1.074 199 L HN 0.178 nan 8.230 nan 0.000 0.479 200 G N -0.843 107.809 108.800 -0.246 0.000 2.358 200 G HA2 0.167 4.127 3.960 0.000 0.000 0.303 200 G HA3 0.167 4.127 3.960 0.000 0.000 0.303 200 G C 0.151 174.968 174.900 -0.139 0.000 1.537 200 G CA 0.044 45.045 45.100 -0.165 0.000 0.928 200 G HN -0.061 nan 8.290 nan 0.000 0.656 201 T N -1.951 112.543 114.554 -0.099 0.000 2.942 201 T HA -0.015 4.335 4.350 0.000 0.000 0.265 201 T C 1.782 176.446 174.700 -0.059 0.000 1.062 201 T CA 2.202 64.257 62.100 -0.076 0.000 1.139 201 T CB -0.211 68.621 68.868 -0.059 0.000 0.883 201 T HN 0.600 nan 8.240 nan 0.000 0.468 202 D N 2.144 122.512 120.400 -0.053 0.000 2.117 202 D HA -0.091 4.549 4.640 0.000 0.000 0.198 202 D C 2.103 178.385 176.300 -0.031 0.000 0.982 202 D CA 0.576 54.557 54.000 -0.032 0.000 0.828 202 D CB -0.509 40.277 40.800 -0.022 0.000 0.967 202 D HN 0.352 nan 8.370 nan 0.000 0.464 203 I N 1.722 122.253 120.570 -0.065 0.000 2.142 203 I HA -0.185 3.986 4.170 0.000 0.000 0.240 203 I C 2.702 178.778 176.117 -0.069 0.000 1.078 203 I CA 1.204 62.456 61.300 -0.080 0.000 1.343 203 I CB -1.423 36.448 38.000 -0.215 0.000 1.046 203 I HN 0.067 nan 8.210 nan 0.000 0.405 204 A N 0.954 123.719 122.820 -0.092 0.000 1.940 204 A HA -0.126 4.194 4.320 0.000 0.000 0.219 204 A C 2.533 180.107 177.584 -0.017 0.000 1.176 204 A CA 2.039 54.041 52.037 -0.059 0.000 0.631 204 A CB -0.750 18.210 19.000 -0.067 0.000 0.814 204 A HN 0.448 nan 8.150 nan 0.000 0.446 205 A N -1.598 121.213 122.820 -0.015 0.000 2.015 205 A HA -0.099 4.222 4.320 0.000 0.000 0.219 205 A C 2.004 179.601 177.584 0.022 0.000 1.163 205 A CA 1.556 53.594 52.037 0.002 0.000 0.646 205 A CB -0.212 18.787 19.000 -0.002 0.000 0.806 205 A HN 0.468 nan 8.150 nan 0.000 0.448 206 Q N -1.342 118.477 119.800 0.032 0.000 2.352 206 Q HA 0.234 4.575 4.340 0.000 0.000 0.212 206 Q C 0.136 176.186 176.000 0.083 0.000 0.888 206 Q CA -0.156 55.681 55.803 0.057 0.000 0.934 206 Q CB -0.191 28.585 28.738 0.062 0.000 1.093 206 Q HN 0.519 nan 8.270 nan 0.000 0.523 207 L N 2.108 123.379 121.223 0.081 0.000 2.410 207 L HA 0.125 4.466 4.340 0.000 0.000 0.273 207 L C -0.374 176.564 176.870 0.113 0.000 1.152 207 L CA 0.204 55.114 54.840 0.118 0.000 0.855 207 L CB 0.460 42.584 42.059 0.107 0.000 1.129 207 L HN -0.188 nan 8.230 nan 0.000 0.463 208 R N 5.341 125.924 120.500 0.139 0.000 2.265 208 R HA 0.565 4.905 4.340 0.000 0.000 0.319 208 R C -0.916 175.465 176.300 0.136 0.000 1.006 208 R CA -0.029 56.151 56.100 0.132 0.000 0.880 208 R CB 0.771 31.158 30.300 0.145 0.000 1.077 208 R HN 0.620 nan 8.270 nan 0.000 0.454 209 I N 5.547 126.196 120.570 0.132 0.000 2.390 209 I HA 0.262 4.432 4.170 0.000 0.000 0.283 209 I C -0.466 175.778 176.117 0.211 0.000 1.016 209 I CA -0.509 60.854 61.300 0.104 0.000 1.151 209 I CB 0.851 38.858 38.000 0.011 0.000 1.293 209 I HN 0.300 nan 8.210 nan 0.000 0.458 210 L N 5.278 126.622 121.223 0.202 0.000 2.375 210 L HA 0.357 4.697 4.340 0.000 0.000 0.271 210 L C -0.517 176.616 176.870 0.437 0.000 1.107 210 L CA -0.822 54.181 54.840 0.273 0.000 0.806 210 L CB 0.601 42.769 42.059 0.182 0.000 1.146 210 L HN 0.438 nan 8.230 nan 0.000 0.447 211 Y N 0.648 121.188 120.300 0.400 0.000 2.350 211 Y HA 0.441 4.991 4.550 0.000 0.000 0.340 211 Y C 0.754 176.827 175.900 0.290 0.000 1.006 211 Y CA -0.848 57.519 58.100 0.444 0.000 1.166 211 Y CB 1.540 40.246 38.460 0.411 0.000 1.168 211 Y HN 0.587 nan 8.280 nan 0.000 0.502 212 G N 4.207 112.781 108.800 -0.377 0.000 3.707 212 G HA2 0.343 4.304 3.960 0.000 0.000 0.286 212 G HA3 0.343 4.304 3.960 0.000 0.000 0.286 212 G C 0.481 175.008 174.900 -0.621 0.000 1.112 212 G CA 0.125 45.003 45.100 -0.370 0.000 0.861 212 G HN 0.996 nan 8.290 nan 0.000 0.534 213 G N 0.195 108.247 108.800 -1.247 0.000 2.582 213 G HA2 0.369 4.329 3.960 0.000 0.000 0.232 213 G HA3 0.369 4.329 3.960 0.000 0.000 0.232 213 G C 0.261 174.971 174.900 -0.316 0.000 1.458 213 G CA 0.013 44.617 45.100 -0.826 0.000 1.062 213 G HN 0.369 nan 8.290 nan 0.000 0.566 214 S N -0.723 114.921 115.700 -0.094 0.000 2.422 214 S HA 0.427 4.897 4.470 0.000 0.000 0.283 214 S C -0.369 174.274 174.600 0.072 0.000 1.163 214 S CA -0.623 57.570 58.200 -0.013 0.000 1.054 214 S CB -0.127 63.063 63.200 -0.016 0.000 0.967 214 S HN 0.438 nan 8.310 nan 0.000 0.499 215 V N 5.388 125.321 119.914 0.031 0.000 2.555 215 V HA 0.754 4.875 4.120 0.000 0.000 0.302 215 V C 0.419 176.486 176.094 -0.046 0.000 1.038 215 V CA -0.560 61.727 62.300 -0.021 0.000 0.887 215 V CB 1.736 33.497 31.823 -0.103 0.000 0.991 215 V HN 1.027 nan 8.190 nan 0.000 0.434 216 T N 0.703 115.212 114.554 -0.075 0.000 2.841 216 T HA 0.676 5.027 4.350 0.000 0.000 0.296 216 T C 0.863 175.519 174.700 -0.074 0.000 1.166 216 T CA 0.012 62.087 62.100 -0.042 0.000 1.007 216 T CB 1.977 70.836 68.868 -0.015 0.000 1.253 216 T HN 0.759 nan 8.240 nan 0.000 0.511 217 A N 0.340 123.140 122.820 -0.034 0.000 2.125 217 A HA 0.027 4.347 4.320 0.000 0.000 0.219 217 A C 2.071 179.635 177.584 -0.032 0.000 1.156 217 A CA 1.339 53.355 52.037 -0.035 0.000 0.671 217 A CB -0.843 18.156 19.000 -0.000 0.000 0.794 217 A HN 0.868 nan 8.150 nan 0.000 0.459 218 K N 0.249 120.634 120.400 -0.025 0.000 2.031 218 K HA -0.120 4.200 4.320 0.000 0.000 0.205 218 K C 1.438 178.025 176.600 -0.022 0.000 1.049 218 K CA 1.504 57.781 56.287 -0.016 0.000 0.939 218 K CB -0.157 32.338 32.500 -0.008 0.000 0.717 218 K HN 0.688 nan 8.250 nan 0.000 0.438 219 N N 0.249 118.926 118.700 -0.038 0.000 2.254 219 N HA 0.094 4.835 4.740 0.000 0.000 0.190 219 N C 1.395 176.866 175.510 -0.065 0.000 1.107 219 N CA 0.621 53.649 53.050 -0.037 0.000 0.869 219 N CB 0.053 38.525 38.487 -0.025 0.000 0.983 219 N HN 0.035 nan 8.380 nan 0.000 0.487 220 A N 1.494 124.229 122.820 -0.141 0.000 1.903 220 A HA -0.204 4.117 4.320 0.000 0.000 0.219 220 A C 2.336 179.940 177.584 0.033 0.000 1.191 220 A CA 1.881 53.756 52.037 -0.269 0.000 0.638 220 A CB -0.646 18.129 19.000 -0.375 0.000 0.823 220 A HN 0.265 nan 8.150 nan 0.000 0.451 221 R N -0.030 120.501 120.500 0.053 0.000 2.092 221 R HA -0.090 4.250 4.340 0.000 0.000 0.231 221 R C 2.422 178.798 176.300 0.128 0.000 1.119 221 R CA 2.326 58.499 56.100 0.121 0.000 0.970 221 R CB -1.357 28.980 30.300 0.061 0.000 0.864 221 R HN 0.691 nan 8.270 nan 0.000 0.440 222 T N -1.590 113.003 114.554 0.066 0.000 2.833 222 T HA -0.082 4.268 4.350 0.000 0.000 0.269 222 T C 1.996 176.721 174.700 0.041 0.000 1.054 222 T CA 1.310 63.435 62.100 0.041 0.000 1.135 222 T CB -0.303 68.571 68.868 0.011 0.000 0.869 222 T HN 0.192 nan 8.240 nan 0.000 0.466 223 L N -0.999 120.268 121.223 0.073 0.000 2.044 223 L HA 0.109 4.449 4.340 0.000 0.000 0.205 223 L C 2.575 179.526 176.870 0.135 0.000 1.075 223 L CA 1.322 56.197 54.840 0.058 0.000 0.747 223 L CB -0.627 41.489 42.059 0.094 0.000 0.903 223 L HN 0.184 nan 8.230 nan 0.000 0.435 224 Y N 1.100 121.517 120.300 0.194 0.000 2.483 224 Y HA -0.262 4.288 4.550 0.000 0.000 0.291 224 Y C 2.671 178.583 175.900 0.019 0.000 1.143 224 Y CA 1.385 59.543 58.100 0.097 0.000 1.289 224 Y CB -0.169 38.383 38.460 0.155 0.000 0.983 224 Y HN 0.307 nan 8.280 nan 0.000 0.556 225 Q N -0.410 119.410 119.800 0.034 0.000 2.369 225 Q HA -0.054 4.286 4.340 0.000 0.000 0.206 225 Q C 0.144 176.076 176.000 -0.113 0.000 0.963 225 Q CA 0.325 56.107 55.803 -0.036 0.000 0.894 225 Q CB -0.043 28.707 28.738 0.019 0.000 0.965 225 Q HN 0.228 nan 8.270 nan 0.000 0.475 226 M N 1.379 120.896 119.600 -0.137 0.000 2.238 226 M HA 0.086 4.567 4.480 0.000 0.000 0.347 226 M C 1.049 177.240 176.300 -0.183 0.000 1.173 226 M CA 0.150 55.365 55.300 -0.143 0.000 1.147 226 M CB 0.740 33.245 32.600 -0.159 0.000 1.547 226 M HN 0.079 nan 8.290 nan 0.000 0.455 227 R N 1.989 122.413 120.500 -0.127 0.000 2.103 227 R HA -0.132 4.208 4.340 0.000 0.000 0.242 227 R C 0.540 176.777 176.300 -0.105 0.000 1.142 227 R CA 1.936 57.969 56.100 -0.112 0.000 0.960 227 R CB -0.121 30.140 30.300 -0.064 0.000 0.858 227 R HN 0.652 nan 8.270 nan 0.000 0.439 228 D N -0.575 119.785 120.400 -0.067 0.000 2.388 228 D HA 0.124 4.765 4.640 0.000 0.000 0.221 228 D C -0.338 176.019 176.300 0.094 0.000 1.133 228 D CA 0.086 54.097 54.000 0.018 0.000 0.831 228 D CB 0.314 41.167 40.800 0.088 0.000 0.962 228 D HN 0.228 nan 8.370 nan 0.000 0.502 229 I N 1.036 121.552 120.570 -0.090 0.000 2.330 229 I HA 0.121 4.291 4.170 0.000 0.000 0.289 229 I C 0.261 176.296 176.117 -0.137 0.000 1.001 229 I CA -0.343 60.913 61.300 -0.073 0.000 1.193 229 I CB 1.036 38.882 38.000 -0.257 0.000 1.345 229 I HN -0.249 nan 8.210 nan 0.000 0.461 230 N N 4.784 123.506 118.700 0.038 0.000 2.321 230 N HA 0.477 5.217 4.740 0.000 0.000 0.242 230 N C 0.184 175.755 175.510 0.101 0.000 1.141 230 N CA -0.313 52.782 53.050 0.075 0.000 0.864 230 N CB 0.992 39.535 38.487 0.093 0.000 1.100 230 N HN 0.817 nan 8.380 nan 0.000 0.510 231 G N -0.055 108.685 108.800 -0.100 0.000 2.325 231 G HA2 0.131 4.092 3.960 0.000 0.000 0.285 231 G HA3 0.131 4.092 3.960 0.000 0.000 0.285 231 G C -1.850 172.631 174.900 -0.698 0.000 1.303 231 G CA -1.083 43.664 45.100 -0.588 0.000 0.970 231 G HN 0.058 nan 8.290 nan 0.000 0.490 232 F N -1.188 118.880 119.950 0.197 0.000 2.613 232 F HA 0.789 5.316 4.527 0.000 0.000 0.314 232 F C -0.320 175.567 175.800 0.145 0.000 1.075 232 F CA -1.100 57.021 58.000 0.202 0.000 0.945 232 F CB 2.139 41.263 39.000 0.205 0.000 1.310 232 F HN 0.498 nan 8.300 nan 0.000 0.467 233 L N 2.961 124.369 121.223 0.308 0.000 2.366 233 L HA 0.656 4.996 4.340 0.000 0.000 0.266 233 L C -1.143 175.820 176.870 0.155 0.000 1.010 233 L CA -0.536 54.411 54.840 0.178 0.000 0.879 233 L CB 0.693 42.818 42.059 0.109 0.000 1.228 233 L HN 0.422 nan 8.230 nan 0.000 0.439 234 V N 4.553 124.573 119.914 0.178 0.000 2.546 234 V HA 0.649 4.769 4.120 0.000 0.000 0.284 234 V C 1.081 177.206 176.094 0.052 0.000 1.050 234 V CA 0.226 62.603 62.300 0.130 0.000 0.981 234 V CB 0.725 32.678 31.823 0.218 0.000 0.990 234 V HN 0.800 nan 8.190 nan 0.000 0.474 235 G N 2.717 111.542 108.800 0.041 0.000 3.372 235 G HA2 0.354 4.314 3.960 0.000 0.000 0.178 235 G HA3 0.354 4.314 3.960 0.000 0.000 0.178 235 G C 1.333 176.250 174.900 0.030 0.000 1.817 235 G CA 0.288 45.407 45.100 0.032 0.000 0.996 235 G HN 0.936 nan 8.290 nan 0.000 0.559 236 G N 0.560 109.371 108.800 0.018 0.000 2.475 236 G HA2 0.019 3.979 3.960 0.000 0.000 0.220 236 G HA3 0.019 3.979 3.960 0.000 0.000 0.220 236 G C 1.858 176.764 174.900 0.009 0.000 1.125 236 G CA 1.748 46.851 45.100 0.006 0.000 0.755 236 G HN 0.867 nan 8.290 nan 0.000 0.565 237 A N 0.935 123.774 122.820 0.032 0.000 2.172 237 A HA 0.111 4.431 4.320 0.000 0.000 0.216 237 A C 2.542 180.183 177.584 0.096 0.000 1.154 237 A CA 1.952 54.028 52.037 0.065 0.000 0.701 237 A CB -0.406 18.644 19.000 0.083 0.000 0.789 237 A HN 0.732 nan 8.150 nan 0.000 0.465 238 S N -1.005 114.702 115.700 0.011 0.000 2.562 238 S HA 0.180 4.650 4.470 0.000 0.000 0.221 238 S C 1.123 175.698 174.600 -0.042 0.000 0.975 238 S CA 0.377 58.462 58.200 -0.192 0.000 0.918 238 S CB -0.332 62.630 63.200 -0.398 0.000 0.772 238 S HN 0.413 nan 8.310 nan 0.000 0.531 239 L N 0.463 121.646 121.223 -0.067 0.000 2.700 239 L HA 0.407 4.747 4.340 0.000 0.000 0.234 239 L C 0.176 176.974 176.870 -0.120 0.000 1.156 239 L CA -0.020 54.687 54.840 -0.222 0.000 0.946 239 L CB 0.047 41.939 42.059 -0.278 0.000 1.216 239 L HN 0.169 nan 8.230 nan 0.000 0.493 240 K N -0.849 119.549 120.400 -0.003 0.000 2.400 240 K HA 0.399 4.719 4.320 0.000 0.000 0.246 240 K C -1.990 174.679 176.600 0.115 0.000 0.995 240 K CA -1.850 54.456 56.287 0.032 0.000 0.840 240 K CB 1.485 34.006 32.500 0.034 0.000 1.293 240 K HN -0.411 nan 8.250 nan 0.000 0.445 241 P HA -0.230 nan 4.420 nan 0.000 0.221 241 P C 0.805 178.196 177.300 0.153 0.000 1.145 241 P CA 1.152 64.324 63.100 0.121 0.000 0.795 241 P CB 0.122 31.861 31.700 0.066 0.000 0.775 242 E N -1.001 119.280 120.200 0.136 0.000 2.409 242 E HA -0.203 4.147 4.350 0.000 0.000 0.198 242 E C 1.571 178.280 176.600 0.182 0.000 1.024 242 E CA 0.354 56.829 56.400 0.125 0.000 0.861 242 E CB -1.001 28.751 29.700 0.087 0.000 0.788 242 E HN 0.149 nan 8.360 nan 0.000 0.521 243 F N 1.462 121.468 119.950 0.095 0.000 2.269 243 F HA -0.119 4.409 4.527 0.000 0.000 0.301 243 F C 1.760 177.655 175.800 0.159 0.000 1.082 243 F CA 0.856 58.928 58.000 0.121 0.000 1.360 243 F CB -0.082 39.021 39.000 0.170 0.000 1.041 243 F HN -0.086 nan 8.300 nan 0.000 0.512 244 V N -0.019 119.968 119.914 0.121 0.000 2.427 244 V HA -0.251 3.869 4.120 0.000 0.000 0.248 244 V C 2.229 178.385 176.094 0.103 0.000 1.051 244 V CA 2.072 64.470 62.300 0.162 0.000 1.048 244 V CB -0.574 31.390 31.823 0.236 0.000 0.666 244 V HN 0.162 nan 8.190 nan 0.000 0.456 245 E N -0.102 120.135 120.200 0.061 0.000 2.152 245 E HA -0.063 4.287 4.350 0.000 0.000 0.192 245 E C 1.974 178.558 176.600 -0.026 0.000 0.983 245 E CA 0.861 57.282 56.400 0.035 0.000 0.818 245 E CB -0.238 29.481 29.700 0.032 0.000 0.758 245 E HN 0.578 nan 8.360 nan 0.000 0.467 246 I N -0.018 120.502 120.570 -0.083 0.000 2.353 246 I HA -0.205 3.966 4.170 0.000 0.000 0.248 246 I C 1.888 177.929 176.117 -0.127 0.000 1.119 246 I CA 0.743 61.968 61.300 -0.125 0.000 1.417 246 I CB -0.103 37.831 38.000 -0.110 0.000 1.078 246 I HN 0.105 nan 8.210 nan 0.000 0.421 247 I N 0.257 120.637 120.570 -0.317 0.000 2.252 247 I HA -0.230 3.941 4.170 0.000 0.000 0.245 247 I C 2.469 178.471 176.117 -0.192 0.000 1.102 247 I CA 1.128 62.177 61.300 -0.419 0.000 1.385 247 I CB -0.339 37.113 38.000 -0.914 0.000 1.064 247 I HN 0.174 nan 8.210 nan 0.000 0.414 248 E N 0.918 121.092 120.200 -0.043 0.000 2.265 248 E HA -0.162 4.189 4.350 0.000 0.000 0.196 248 E C 2.186 178.721 176.600 -0.108 0.000 0.996 248 E CA 1.126 57.544 56.400 0.030 0.000 0.832 248 E CB -0.093 29.672 29.700 0.110 0.000 0.756 248 E HN 0.477 nan 8.360 nan 0.000 0.491 249 A N 0.857 123.632 122.820 -0.074 0.000 2.216 249 A HA -0.088 4.232 4.320 0.000 0.000 0.214 249 A C 2.082 179.553 177.584 -0.189 0.000 1.160 249 A CA 1.625 53.630 52.037 -0.055 0.000 0.725 249 A CB -0.500 18.519 19.000 0.032 0.000 0.784 249 A HN 0.269 nan 8.150 nan 0.000 0.472 250 T N -3.152 111.178 114.554 -0.373 0.000 3.122 250 T HA 0.224 4.574 4.350 0.000 0.000 0.250 250 T C 0.721 175.013 174.700 -0.680 0.000 1.067 250 T CA -0.126 61.452 62.100 -0.869 0.000 0.966 250 T CB -0.077 68.373 68.868 -0.698 0.000 1.002 250 T HN 0.382 nan 8.240 nan 0.000 0.542 251 K N 0.000 119.984 120.400 -0.694 0.000 2.780 251 K HA 0.000 4.320 4.320 0.000 0.000 0.191 251 K CA 0.000 55.812 56.287 -0.792 0.000 0.838 251 K CB 0.000 32.126 32.500 -0.623 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543