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 1yd9_1_D DATA FIRST_RESID 6 DATA SEQUENCE GFTVLSTKSL FLGQKLQVVQ ADIASIDSDA VVHPTNTDFY IGGEVGSTLE DATA SEQUENCE KKGGKEFVEA VLELRKKNGP LEVAGAAVSA GHGLPAKFVI HCNSPVWGSD DATA SEQUENCE KCEELLEKTV KNCLALADDR KLKSIAFPSI GSGRNGFPKQ TAAQLILKAI DATA SEQUENCE SSYFVSTMSS SIKTVYFVLF DSESIGIYVQ EMAKLDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 6 G C 0.000 174.979 174.900 0.131 0.000 0.946 6 G CA 0.000 45.142 45.100 0.070 0.000 0.502 7 F N 3.132 123.063 119.950 -0.032 0.000 2.499 7 F HA 0.726 5.257 4.527 0.007 0.000 0.333 7 F C -0.943 174.846 175.800 -0.019 0.000 1.138 7 F CA -0.510 57.464 58.000 -0.044 0.000 0.945 7 F CB 2.318 41.275 39.000 -0.072 0.000 1.181 7 F HN -0.092 nan 8.300 nan 0.000 0.435 8 T N 5.858 120.062 114.554 -0.584 0.000 2.840 8 T HA 0.402 4.756 4.350 0.007 0.000 0.287 8 T C -0.843 173.530 174.700 -0.546 0.000 0.991 8 T CA -0.563 61.287 62.100 -0.417 0.000 0.964 8 T CB 1.420 70.172 68.868 -0.192 0.000 0.954 8 T HN 0.297 nan 8.240 nan 0.000 0.438 9 V N 5.484 125.165 119.914 -0.388 0.000 2.470 9 V HA 0.198 4.322 4.120 0.007 0.000 0.276 9 V C 1.080 177.106 176.094 -0.113 0.000 1.040 9 V CA 0.042 62.207 62.300 -0.225 0.000 1.008 9 V CB 0.581 32.380 31.823 -0.040 0.000 0.990 9 V HN 0.846 nan 8.190 nan 0.000 0.477 10 L N 3.157 124.332 121.223 -0.080 0.000 2.269 10 L HA 0.273 4.617 4.340 0.007 0.000 0.200 10 L C 0.993 177.857 176.870 -0.010 0.000 1.069 10 L CA 0.786 55.598 54.840 -0.046 0.000 0.804 10 L CB 0.264 42.294 42.059 -0.048 0.000 0.987 10 L HN 0.666 nan 8.230 nan 0.000 0.468 11 S N -1.312 114.399 115.700 0.018 0.000 2.533 11 S HA 0.564 5.038 4.470 0.007 0.000 0.271 11 S C -0.998 173.640 174.600 0.062 0.000 1.143 11 S CA -0.433 57.786 58.200 0.031 0.000 0.891 11 S CB 1.992 65.204 63.200 0.020 0.000 1.105 11 S HN 0.058 nan 8.310 nan 0.000 0.468 12 T N 4.519 119.108 114.554 0.057 0.000 2.886 12 T HA 0.627 4.981 4.350 0.007 0.000 0.292 12 T C -1.512 173.220 174.700 0.054 0.000 1.012 12 T CA -0.896 61.248 62.100 0.074 0.000 0.982 12 T CB 1.501 70.416 68.868 0.078 0.000 1.018 12 T HN 0.374 nan 8.240 nan 0.000 0.451 13 K N 1.958 122.391 120.400 0.055 0.000 2.507 13 K HA 0.541 4.865 4.320 0.007 0.000 0.251 13 K C -1.036 175.584 176.600 0.033 0.000 0.943 13 K CA -0.662 55.645 56.287 0.034 0.000 0.794 13 K CB 2.378 34.880 32.500 0.004 0.000 1.188 13 K HN 0.538 nan 8.250 nan 0.000 0.428 14 S N 3.085 118.807 115.700 0.037 0.000 2.429 14 S HA 0.430 4.904 4.470 0.007 0.000 0.302 14 S C 0.451 175.064 174.600 0.022 0.000 1.115 14 S CA -0.747 57.470 58.200 0.029 0.000 1.095 14 S CB 0.641 63.869 63.200 0.046 0.000 0.987 14 S HN 0.350 nan 8.310 nan 0.000 0.474 15 L N 3.202 124.403 121.223 -0.036 0.000 2.483 15 L HA 0.169 4.513 4.340 0.007 0.000 0.275 15 L C 1.233 178.147 176.870 0.073 0.000 1.220 15 L CA 0.093 54.878 54.840 -0.091 0.000 0.833 15 L CB 0.098 42.109 42.059 -0.080 0.000 1.102 15 L HN 0.789 nan 8.230 nan 0.000 0.490 16 F N 1.134 121.079 119.950 -0.009 0.000 2.408 16 F HA -0.157 4.374 4.527 0.007 0.000 0.300 16 F C 1.856 177.643 175.800 -0.021 0.000 1.090 16 F CA 0.086 58.080 58.000 -0.011 0.000 1.427 16 F CB -0.056 38.944 39.000 -0.000 0.000 1.070 16 F HN 0.463 nan 8.300 nan 0.000 0.549 17 L N -0.452 120.852 121.223 0.134 0.000 2.554 17 L HA 0.143 4.487 4.340 0.007 0.000 0.226 17 L C 1.858 178.716 176.870 -0.020 0.000 1.137 17 L CA 0.859 55.730 54.840 0.051 0.000 0.863 17 L CB -0.471 41.610 42.059 0.036 0.000 0.985 17 L HN 0.400 nan 8.230 nan 0.000 0.451 18 G N -0.776 108.007 108.800 -0.029 0.000 2.253 18 G HA2 -0.184 3.780 3.960 0.007 0.000 0.209 18 G HA3 -0.184 3.780 3.960 0.007 0.000 0.209 18 G C 0.210 175.028 174.900 -0.138 0.000 0.997 18 G CA -0.295 44.767 45.100 -0.063 0.000 0.640 18 G HN 0.330 nan 8.290 nan 0.000 0.496 19 Q N 1.341 120.977 119.800 -0.272 0.000 2.288 19 Q HA 0.473 4.817 4.340 0.007 0.000 0.258 19 Q C -0.237 175.654 176.000 -0.181 0.000 0.957 19 Q CA -0.313 55.275 55.803 -0.358 0.000 0.919 19 Q CB 1.737 29.944 28.738 -0.885 0.000 1.185 19 Q HN 0.472 nan 8.270 nan 0.000 0.408 20 K N 4.168 124.495 120.400 -0.123 0.000 2.312 20 K HA 0.305 4.629 4.320 0.007 0.000 0.287 20 K C -0.810 175.779 176.600 -0.017 0.000 1.062 20 K CA -0.323 55.934 56.287 -0.050 0.000 0.934 20 K CB 0.454 32.928 32.500 -0.044 0.000 1.027 20 K HN 0.638 nan 8.250 nan 0.000 0.478 21 L N 4.894 126.162 121.223 0.076 0.000 2.280 21 L HA 0.333 4.677 4.340 0.007 0.000 0.287 21 L C -0.329 176.686 176.870 0.242 0.000 1.023 21 L CA -0.544 54.439 54.840 0.238 0.000 0.819 21 L CB 1.489 43.725 42.059 0.295 0.000 1.212 21 L HN 0.665 nan 8.230 nan 0.000 0.420 22 Q N 2.624 122.606 119.800 0.303 0.000 2.310 22 Q HA 0.439 4.783 4.340 0.007 0.000 0.270 22 Q C -1.393 174.855 176.000 0.412 0.000 1.025 22 Q CA -0.600 55.383 55.803 0.300 0.000 0.772 22 Q CB 2.757 31.663 28.738 0.280 0.000 1.253 22 Q HN 0.436 nan 8.270 nan 0.000 0.450 23 V N 4.831 124.909 119.914 0.274 0.000 2.432 23 V HA 0.397 4.521 4.120 0.007 0.000 0.271 23 V C 0.114 176.270 176.094 0.102 0.000 1.046 23 V CA -0.282 62.141 62.300 0.205 0.000 0.945 23 V CB 0.858 32.730 31.823 0.083 0.000 0.992 23 V HN 0.600 nan 8.190 nan 0.000 0.471 24 V N 2.911 122.868 119.914 0.072 0.000 3.102 24 V HA 0.685 4.809 4.120 0.007 0.000 0.312 24 V C -0.866 175.167 176.094 -0.103 0.000 1.135 24 V CA -0.867 61.364 62.300 -0.115 0.000 1.022 24 V CB 2.264 33.931 31.823 -0.261 0.000 1.056 24 V HN 0.765 nan 8.190 nan 0.000 0.436 25 Q N 1.194 120.883 119.800 -0.185 0.000 2.331 25 Q HA 0.857 5.201 4.340 0.007 0.000 0.267 25 Q C -0.461 175.492 176.000 -0.078 0.000 1.006 25 Q CA -0.259 55.507 55.803 -0.062 0.000 0.818 25 Q CB 2.003 30.722 28.738 -0.032 0.000 1.276 25 Q HN 1.464 nan 8.270 nan 0.000 0.450 26 A N 2.024 124.855 122.820 0.018 0.000 2.441 26 A HA 0.198 4.522 4.320 0.007 0.000 0.295 26 A C -1.937 175.666 177.584 0.031 0.000 0.992 26 A CA -0.867 51.196 52.037 0.044 0.000 0.603 26 A CB 0.715 19.796 19.000 0.135 0.000 1.385 26 A HN 0.651 nan 8.150 nan 0.000 0.470 27 D N 0.791 121.198 120.400 0.012 0.000 2.344 27 D HA 0.208 4.852 4.640 0.007 0.000 0.253 27 D C 1.133 177.415 176.300 -0.030 0.000 1.255 27 D CA 0.075 54.057 54.000 -0.029 0.000 0.894 27 D CB 0.481 41.254 40.800 -0.046 0.000 1.067 27 D HN 0.548 nan 8.370 nan 0.000 0.492 28 I N 3.592 124.142 120.570 -0.034 0.000 2.399 28 I HA -0.326 3.848 4.170 0.007 0.000 0.254 28 I C 1.719 177.783 176.117 -0.088 0.000 1.146 28 I CA 1.393 62.667 61.300 -0.044 0.000 1.412 28 I CB 0.225 38.204 38.000 -0.034 0.000 1.076 28 I HN 0.504 nan 8.210 nan 0.000 0.432 29 A N -0.989 121.763 122.820 -0.113 0.000 2.119 29 A HA -0.062 4.262 4.320 0.007 0.000 0.216 29 A C 2.201 179.706 177.584 -0.132 0.000 1.152 29 A CA 1.432 53.375 52.037 -0.157 0.000 0.708 29 A CB -0.318 18.563 19.000 -0.199 0.000 0.805 29 A HN 0.463 nan 8.150 nan 0.000 0.460 30 S N -0.430 115.209 115.700 -0.101 0.000 2.535 30 S HA 0.280 4.754 4.470 0.007 0.000 0.214 30 S C 0.494 175.024 174.600 -0.117 0.000 0.980 30 S CA -0.361 57.784 58.200 -0.092 0.000 0.907 30 S CB -0.175 62.989 63.200 -0.060 0.000 0.790 30 S HN 0.493 nan 8.310 nan 0.000 0.510 31 I N 3.959 124.447 120.570 -0.138 0.000 2.533 31 I HA 0.006 4.180 4.170 0.007 0.000 0.284 31 I C 0.097 176.069 176.117 -0.242 0.000 1.109 31 I CA -0.242 60.910 61.300 -0.246 0.000 1.412 31 I CB 0.464 38.307 38.000 -0.262 0.000 1.396 31 I HN 0.202 nan 8.210 nan 0.000 0.543 32 D N 5.262 125.480 120.400 -0.302 0.000 2.600 32 D HA 0.004 4.648 4.640 0.007 0.000 0.226 32 D C -0.089 176.125 176.300 -0.144 0.000 1.119 32 D CA -0.034 53.847 54.000 -0.198 0.000 1.051 32 D CB 0.566 41.250 40.800 -0.193 0.000 1.106 32 D HN 0.298 nan 8.370 nan 0.000 0.491 33 S N 0.539 116.187 115.700 -0.087 0.000 2.503 33 S HA 0.190 4.664 4.470 0.007 0.000 0.301 33 S C 0.696 175.322 174.600 0.042 0.000 1.087 33 S CA -0.649 57.574 58.200 0.038 0.000 1.042 33 S CB 1.733 64.983 63.200 0.083 0.000 1.043 33 S HN 0.009 nan 8.310 nan 0.000 0.489 34 D N 2.540 122.988 120.400 0.079 0.000 2.158 34 D HA 0.082 4.726 4.640 0.007 0.000 0.197 34 D C 0.579 176.956 176.300 0.129 0.000 0.995 34 D CA 1.686 55.748 54.000 0.103 0.000 0.846 34 D CB -0.014 40.855 40.800 0.116 0.000 0.941 34 D HN 0.638 nan 8.370 nan 0.000 0.456 35 A N -0.530 122.335 122.820 0.075 0.000 2.449 35 A HA 0.610 4.934 4.320 0.007 0.000 0.302 35 A C -1.303 176.253 177.584 -0.047 0.000 1.048 35 A CA -0.594 51.466 52.037 0.037 0.000 0.708 35 A CB 2.255 21.252 19.000 -0.006 0.000 1.274 35 A HN -0.036 nan 8.150 nan 0.000 0.410 36 V N 2.773 122.639 119.914 -0.081 0.000 2.540 36 V HA 0.618 4.742 4.120 0.007 0.000 0.302 36 V C -0.831 175.147 176.094 -0.194 0.000 1.035 36 V CA -0.476 61.744 62.300 -0.134 0.000 0.873 36 V CB 1.828 33.584 31.823 -0.111 0.000 0.992 36 V HN 0.799 nan 8.190 nan 0.000 0.428 37 V N 6.421 126.167 119.914 -0.280 0.000 2.432 37 V HA 0.354 4.478 4.120 0.007 0.000 0.275 37 V C -0.370 175.666 176.094 -0.097 0.000 1.043 37 V CA -0.389 61.736 62.300 -0.291 0.000 0.925 37 V CB 1.163 32.649 31.823 -0.562 0.000 0.985 37 V HN 0.984 nan 8.190 nan 0.000 0.466 38 H N 7.076 126.040 119.070 -0.177 0.000 2.685 38 H HA 0.498 5.058 4.556 0.006 0.000 0.307 38 H C -2.857 172.475 175.328 0.006 0.000 1.017 38 H CA -2.531 53.472 56.048 -0.075 0.000 1.237 38 H CB 1.683 31.400 29.762 -0.076 0.000 1.409 38 H HN 0.380 nan 8.280 nan 0.000 0.488 39 P HA 0.156 nan 4.420 nan 0.000 0.271 39 P C -0.369 176.672 177.300 -0.432 0.000 1.233 39 P CA 0.049 63.009 63.100 -0.234 0.000 0.764 39 P CB 1.279 32.941 31.700 -0.062 0.000 0.825 40 T N 1.814 116.160 114.554 -0.346 0.000 2.618 40 T HA 0.518 4.872 4.350 0.007 0.000 0.286 40 T C -0.779 173.849 174.700 -0.121 0.000 1.027 40 T CA -0.552 61.405 62.100 -0.239 0.000 1.063 40 T CB 0.650 69.345 68.868 -0.288 0.000 1.440 40 T HN 0.392 nan 8.240 nan 0.000 0.505 41 N N -0.852 117.809 118.700 -0.064 0.000 2.906 41 N HA 0.279 5.023 4.740 0.007 0.000 0.327 41 N C 1.288 176.716 175.510 -0.136 0.000 1.344 41 N CA 0.286 53.298 53.050 -0.064 0.000 0.823 41 N CB -0.531 37.952 38.487 -0.007 0.000 1.351 41 N HN 0.676 nan 8.380 nan 0.000 0.604 42 T N -3.799 110.707 114.554 -0.080 0.000 2.822 42 T HA -0.133 4.221 4.350 0.007 0.000 0.270 42 T C 0.127 174.822 174.700 -0.008 0.000 1.064 42 T CA 1.391 63.448 62.100 -0.071 0.000 1.131 42 T CB -0.459 68.401 68.868 -0.013 0.000 0.858 42 T HN 0.519 nan 8.240 nan 0.000 0.483 43 D N 0.550 120.988 120.400 0.063 0.000 2.525 43 D HA 0.255 4.899 4.640 0.007 0.000 0.229 43 D C -0.347 176.169 176.300 0.360 0.000 1.202 43 D CA -0.431 53.697 54.000 0.214 0.000 0.828 43 D CB -0.328 40.562 40.800 0.151 0.000 1.008 43 D HN 0.374 nan 8.370 nan 0.000 0.493 44 F N 0.549 120.533 119.950 0.057 0.000 3.027 44 F HA -0.297 4.234 4.527 0.007 0.000 0.276 44 F C 0.252 176.146 175.800 0.156 0.000 0.967 44 F CA -0.155 57.882 58.000 0.061 0.000 0.929 44 F CB -2.676 36.281 39.000 -0.072 0.000 0.873 44 F HN 0.184 nan 8.300 nan 0.000 0.787 45 Y N 2.648 123.053 120.300 0.174 0.000 2.610 45 Y HA 0.272 4.826 4.550 0.007 0.000 0.332 45 Y C 1.292 177.363 175.900 0.285 0.000 1.201 45 Y CA -0.128 58.073 58.100 0.169 0.000 1.465 45 Y CB 0.444 38.966 38.460 0.103 0.000 1.283 45 Y HN 0.287 nan 8.280 nan 0.000 0.563 46 I N 2.077 122.449 120.570 -0.330 0.000 3.936 46 I HA 0.437 4.611 4.170 0.007 0.000 0.330 46 I C 1.213 177.105 176.117 -0.376 0.000 1.509 46 I CA 0.197 61.419 61.300 -0.130 0.000 1.126 46 I CB 0.258 38.266 38.000 0.013 0.000 1.115 46 I HN 0.743 nan 8.210 nan 0.000 0.424 47 G N 1.134 109.265 108.800 -1.115 0.000 2.985 47 G HA2 0.329 4.294 3.960 0.007 0.000 0.209 47 G HA3 0.329 4.294 3.960 0.007 0.000 0.209 47 G C 0.744 175.609 174.900 -0.059 0.000 1.165 47 G CA 0.260 45.011 45.100 -0.583 0.000 0.776 47 G HN 0.523 nan 8.290 nan 0.000 0.541 48 G N -0.438 108.395 108.800 0.054 0.000 2.653 48 G HA2 0.260 4.224 3.960 0.007 0.000 0.265 48 G HA3 0.260 4.224 3.960 0.007 0.000 0.265 48 G C 0.713 175.674 174.900 0.102 0.000 1.237 48 G CA 0.041 45.248 45.100 0.179 0.000 0.946 48 G HN 0.227 nan 8.290 nan 0.000 0.522 49 E N -1.327 118.927 120.200 0.090 0.000 2.038 49 E HA -0.179 4.176 4.350 0.007 0.000 0.195 49 E C 2.585 179.201 176.600 0.028 0.000 1.000 49 E CA 1.580 58.005 56.400 0.042 0.000 0.803 49 E CB -0.109 29.612 29.700 0.035 0.000 0.750 49 E HN 0.216 nan 8.360 nan 0.000 0.448 50 V N 0.449 120.405 119.914 0.069 0.000 2.307 50 V HA -0.183 3.941 4.120 0.007 0.000 0.245 50 V C 2.426 178.528 176.094 0.013 0.000 1.045 50 V CA 1.898 64.233 62.300 0.058 0.000 1.024 50 V CB -1.005 30.900 31.823 0.137 0.000 0.651 50 V HN 0.520 nan 8.190 nan 0.000 0.449 51 G N -0.523 108.351 108.800 0.125 0.000 2.442 51 G HA2 -0.250 3.714 3.960 0.007 0.000 0.219 51 G HA3 -0.250 3.714 3.960 0.007 0.000 0.219 51 G C 1.827 176.672 174.900 -0.092 0.000 1.141 51 G CA 1.293 46.354 45.100 -0.065 0.000 0.763 51 G HN 0.518 nan 8.290 nan 0.000 0.554 52 S N -0.472 115.199 115.700 -0.048 0.000 2.383 52 S HA -0.094 4.380 4.470 0.007 0.000 0.227 52 S C 2.376 176.915 174.600 -0.100 0.000 1.026 52 S CA 1.524 59.688 58.200 -0.060 0.000 0.981 52 S CB -0.312 62.869 63.200 -0.032 0.000 0.818 52 S HN 0.465 nan 8.310 nan 0.000 0.472 53 T N 1.760 116.242 114.554 -0.120 0.000 2.904 53 T HA 0.155 4.509 4.350 0.007 0.000 0.267 53 T C 1.596 176.154 174.700 -0.236 0.000 1.059 53 T CA 0.580 62.594 62.100 -0.145 0.000 1.137 53 T CB -0.304 68.491 68.868 -0.121 0.000 0.879 53 T HN 0.239 nan 8.240 nan 0.000 0.467 54 L N 0.506 121.508 121.223 -0.369 0.000 2.109 54 L HA 0.040 4.384 4.340 0.007 0.000 0.207 54 L C 2.674 179.098 176.870 -0.744 0.000 1.086 54 L CA 1.534 55.950 54.840 -0.706 0.000 0.760 54 L CB -0.431 40.937 42.059 -1.151 0.000 0.910 54 L HN 0.376 nan 8.230 nan 0.000 0.437 55 E N 0.756 120.715 120.200 -0.401 0.000 2.106 55 E HA -0.264 4.090 4.350 0.007 0.000 0.192 55 E C 2.219 178.780 176.600 -0.064 0.000 0.984 55 E CA 0.985 57.358 56.400 -0.044 0.000 0.806 55 E CB 0.137 29.898 29.700 0.103 0.000 0.750 55 E HN 0.279 nan 8.360 nan 0.000 0.458 56 K N 0.567 120.906 120.400 -0.103 0.000 2.097 56 K HA -0.226 4.098 4.320 0.007 0.000 0.206 56 K C 2.123 178.672 176.600 -0.085 0.000 1.049 56 K CA 1.606 57.848 56.287 -0.076 0.000 0.933 56 K CB 0.029 32.482 32.500 -0.079 0.000 0.717 56 K HN -0.119 nan 8.250 nan 0.000 0.442 57 K N -0.297 120.022 120.400 -0.134 0.000 2.044 57 K HA 0.017 4.341 4.320 0.007 0.000 0.204 57 K C 1.821 178.362 176.600 -0.097 0.000 1.045 57 K CA 1.630 57.843 56.287 -0.123 0.000 0.951 57 K CB -0.440 31.962 32.500 -0.162 0.000 0.738 57 K HN 0.213 nan 8.250 nan 0.000 0.443 58 G N -0.758 107.966 108.800 -0.127 0.000 2.777 58 G HA2 0.268 4.232 3.960 0.007 0.000 0.211 58 G HA3 0.268 4.232 3.960 0.007 0.000 0.211 58 G C 0.760 175.710 174.900 0.084 0.000 1.149 58 G CA 0.344 45.437 45.100 -0.011 0.000 0.785 58 G HN 0.672 nan 8.290 nan 0.000 0.536 59 G N 0.870 109.709 108.800 0.066 0.000 2.581 59 G HA2 -0.372 3.592 3.960 0.007 0.000 0.291 59 G HA3 -0.372 3.592 3.960 0.007 0.000 0.291 59 G C 1.066 176.036 174.900 0.117 0.000 1.277 59 G CA 0.655 45.801 45.100 0.076 0.000 0.959 59 G HN 0.386 nan 8.290 nan 0.000 0.554 60 K N 0.519 120.957 120.400 0.064 0.000 2.097 60 K HA -0.079 4.245 4.320 0.007 0.000 0.206 60 K C 2.491 179.122 176.600 0.052 0.000 1.049 60 K CA 1.777 58.090 56.287 0.042 0.000 0.933 60 K CB -0.198 32.313 32.500 0.017 0.000 0.717 60 K HN 0.645 nan 8.250 nan 0.000 0.442 61 E N 0.148 120.394 120.200 0.077 0.000 2.097 61 E HA -0.229 4.125 4.350 0.007 0.000 0.196 61 E C 1.833 178.526 176.600 0.155 0.000 1.000 61 E CA 1.412 57.877 56.400 0.109 0.000 0.804 61 E CB -0.202 29.561 29.700 0.105 0.000 0.740 61 E HN 0.265 nan 8.360 nan 0.000 0.454 62 F N 1.273 121.235 119.950 0.019 0.000 2.084 62 F HA -0.176 4.355 4.527 0.006 0.000 0.296 62 F C 2.124 177.917 175.800 -0.013 0.000 1.111 62 F CA 1.013 59.011 58.000 -0.003 0.000 1.224 62 F CB -0.507 38.474 39.000 -0.031 0.000 0.991 62 F HN -0.228 nan 8.300 nan 0.000 0.471 63 V N 1.003 120.771 119.914 -0.243 0.000 2.332 63 V HA -0.291 3.833 4.120 0.007 0.000 0.248 63 V C 2.519 178.441 176.094 -0.287 0.000 1.055 63 V CA 2.224 64.310 62.300 -0.358 0.000 1.038 63 V CB -0.785 30.972 31.823 -0.109 0.000 0.651 63 V HN 0.326 nan 8.190 nan 0.000 0.450 64 E N 0.365 120.473 120.200 -0.154 0.000 2.085 64 E HA -0.205 4.149 4.350 0.007 0.000 0.194 64 E C 2.388 178.896 176.600 -0.153 0.000 0.994 64 E CA 1.595 57.927 56.400 -0.115 0.000 0.801 64 E CB -0.595 29.082 29.700 -0.038 0.000 0.743 64 E HN 0.592 nan 8.360 nan 0.000 0.453 65 A N 0.935 123.655 122.820 -0.167 0.000 1.972 65 A HA -0.133 4.191 4.320 0.007 0.000 0.219 65 A C 2.598 180.019 177.584 -0.271 0.000 1.169 65 A CA 1.415 53.334 52.037 -0.197 0.000 0.635 65 A CB -0.522 18.345 19.000 -0.221 0.000 0.810 65 A HN 0.141 nan 8.150 nan 0.000 0.446 66 V N 0.037 119.715 119.914 -0.392 0.000 2.379 66 V HA -0.213 3.911 4.120 0.007 0.000 0.245 66 V C 2.519 178.349 176.094 -0.441 0.000 1.044 66 V CA 1.720 63.742 62.300 -0.463 0.000 1.036 66 V CB -0.756 30.750 31.823 -0.527 0.000 0.664 66 V HN 0.566 nan 8.190 nan 0.000 0.453 67 L N -0.329 120.703 121.223 -0.318 0.000 2.046 67 L HA -0.150 4.194 4.340 0.007 0.000 0.208 67 L C 2.775 179.494 176.870 -0.252 0.000 1.077 67 L CA 1.367 56.057 54.840 -0.251 0.000 0.747 67 L CB -0.676 41.284 42.059 -0.164 0.000 0.896 67 L HN 0.328 nan 8.230 nan 0.000 0.432 68 E N 0.081 120.149 120.200 -0.220 0.000 2.077 68 E HA -0.226 4.128 4.350 0.007 0.000 0.193 68 E C 2.128 178.589 176.600 -0.231 0.000 0.989 68 E CA 1.077 57.370 56.400 -0.178 0.000 0.800 68 E CB -0.386 29.238 29.700 -0.127 0.000 0.746 68 E HN 0.293 nan 8.360 nan 0.000 0.452 69 L N 1.420 122.447 121.223 -0.326 0.000 2.046 69 L HA -0.109 4.235 4.340 0.007 0.000 0.208 69 L C 2.455 178.975 176.870 -0.584 0.000 1.077 69 L CA 1.691 56.290 54.840 -0.402 0.000 0.747 69 L CB -0.408 41.370 42.059 -0.469 0.000 0.896 69 L HN -0.048 nan 8.230 nan 0.000 0.432 70 R N -0.381 119.649 120.500 -0.783 0.000 2.091 70 R HA -0.198 4.146 4.340 0.007 0.000 0.238 70 R C 2.260 178.380 176.300 -0.301 0.000 1.136 70 R CA 1.894 57.564 56.100 -0.718 0.000 0.959 70 R CB -0.093 29.907 30.300 -0.501 0.000 0.856 70 R HN 0.422 nan 8.270 nan 0.000 0.437 71 K N 0.107 120.371 120.400 -0.225 0.000 2.025 71 K HA -0.165 4.160 4.320 0.007 0.000 0.207 71 K C 2.166 178.710 176.600 -0.094 0.000 1.049 71 K CA 1.407 57.620 56.287 -0.124 0.000 0.933 71 K CB -0.128 32.311 32.500 -0.102 0.000 0.714 71 K HN 0.117 nan 8.250 nan 0.000 0.438 72 K N 1.082 121.416 120.400 -0.110 0.000 2.155 72 K HA -0.112 4.212 4.320 0.007 0.000 0.203 72 K C 1.888 178.462 176.600 -0.043 0.000 1.052 72 K CA 1.047 57.293 56.287 -0.068 0.000 0.948 72 K CB 0.056 32.517 32.500 -0.066 0.000 0.728 72 K HN 0.064 nan 8.250 nan 0.000 0.448 73 N N 0.041 118.705 118.700 -0.060 0.000 2.368 73 N HA -0.049 4.695 4.740 0.007 0.000 0.176 73 N C 0.625 176.169 175.510 0.058 0.000 1.021 73 N CA 1.150 54.211 53.050 0.019 0.000 0.888 73 N CB 0.386 38.920 38.487 0.078 0.000 0.995 73 N HN 0.343 nan 8.380 nan 0.000 0.437 74 G N 0.676 109.497 108.800 0.036 0.000 2.642 74 G HA2 -0.247 3.717 3.960 0.007 0.000 0.231 74 G HA3 -0.247 3.717 3.960 0.007 0.000 0.231 74 G C -2.628 172.361 174.900 0.149 0.000 1.338 74 G CA -0.590 44.547 45.100 0.063 0.000 0.883 74 G HN 0.272 nan 8.290 nan 0.000 0.570 75 P HA 0.352 nan 4.420 nan 0.000 0.266 75 P C -0.078 177.292 177.300 0.117 0.000 1.195 75 P CA -0.241 62.933 63.100 0.123 0.000 0.768 75 P CB 0.595 32.334 31.700 0.065 0.000 0.838 76 L N 4.075 125.330 121.223 0.054 0.000 2.282 76 L HA 0.176 4.521 4.340 0.007 0.000 0.287 76 L C 0.702 177.535 176.870 -0.061 0.000 1.075 76 L CA -0.419 54.381 54.840 -0.067 0.000 0.839 76 L CB -0.648 41.156 42.059 -0.424 0.000 1.219 76 L HN 0.321 nan 8.230 nan 0.000 0.434 77 E N 3.977 124.167 120.200 -0.017 0.000 2.425 77 E HA 0.029 4.383 4.350 0.007 0.000 0.258 77 E C -0.464 176.123 176.600 -0.023 0.000 1.151 77 E CA -0.502 55.891 56.400 -0.011 0.000 0.958 77 E CB 0.609 30.312 29.700 0.005 0.000 0.968 77 E HN 0.294 nan 8.360 nan 0.000 0.451 78 V N 1.537 121.445 119.914 -0.010 0.000 2.617 78 V HA 0.189 4.314 4.120 0.007 0.000 0.304 78 V C 1.376 177.471 176.094 0.001 0.000 1.040 78 V CA 1.472 63.770 62.300 -0.003 0.000 1.149 78 V CB -0.139 31.693 31.823 0.015 0.000 0.914 78 V HN 0.991 nan 8.190 nan 0.000 0.487 79 A N 3.219 126.037 122.820 -0.003 0.000 3.553 79 A HA -0.126 4.198 4.320 0.007 0.000 0.261 79 A C 1.092 178.673 177.584 -0.005 0.000 1.096 79 A CA 0.749 52.787 52.037 0.001 0.000 1.308 79 A CB -2.059 16.950 19.000 0.014 0.000 1.084 79 A HN 1.811 nan 8.150 nan 0.000 0.914 80 G N -1.083 107.708 108.800 -0.015 0.000 2.539 80 G HA2 0.708 4.672 3.960 0.007 0.000 0.258 80 G HA3 0.708 4.672 3.960 0.007 0.000 0.258 80 G C -0.054 174.835 174.900 -0.018 0.000 1.202 80 G CA 0.479 45.572 45.100 -0.011 0.000 0.851 80 G HN 2.073 nan 8.290 nan 0.000 0.556 81 A N -0.273 122.554 122.820 0.011 0.000 2.486 81 A HA 0.937 5.261 4.320 0.007 0.000 0.300 81 A C -0.280 177.355 177.584 0.085 0.000 1.048 81 A CA -0.013 52.042 52.037 0.030 0.000 0.696 81 A CB 1.759 20.764 19.000 0.008 0.000 1.278 81 A HN 2.133 nan 8.150 nan 0.000 0.405 82 A N 0.706 123.628 122.820 0.170 0.000 2.556 82 A HA 0.794 5.118 4.320 0.007 0.000 0.294 82 A C -1.266 176.495 177.584 0.295 0.000 1.091 82 A CA -0.510 51.664 52.037 0.229 0.000 0.704 82 A CB 1.443 20.650 19.000 0.344 0.000 1.300 82 A HN 1.490 nan 8.150 nan 0.000 0.406 83 V N 1.483 121.525 119.914 0.213 0.000 2.555 83 V HA 0.751 4.875 4.120 0.007 0.000 0.302 83 V C 0.146 176.383 176.094 0.240 0.000 1.038 83 V CA -0.236 62.198 62.300 0.223 0.000 0.887 83 V CB 1.732 33.599 31.823 0.073 0.000 0.991 83 V HN 1.197 nan 8.190 nan 0.000 0.434 84 S N 2.691 118.572 115.700 0.300 0.000 2.542 84 S HA 0.872 5.346 4.470 0.007 0.000 0.293 84 S C -0.174 174.510 174.600 0.140 0.000 1.089 84 S CA -0.419 57.885 58.200 0.174 0.000 0.961 84 S CB 1.857 65.162 63.200 0.174 0.000 1.062 84 S HN 1.382 nan 8.310 nan 0.000 0.483 85 A N 1.343 124.113 122.820 -0.084 0.000 2.520 85 A HA 0.523 4.847 4.320 0.007 0.000 0.235 85 A C 1.139 178.559 177.584 -0.274 0.000 1.065 85 A CA -0.058 51.784 52.037 -0.324 0.000 0.764 85 A CB -0.593 18.038 19.000 -0.614 0.000 1.002 85 A HN 1.538 nan 8.150 nan 0.000 0.502 86 G N 1.239 109.900 108.800 -0.232 0.000 3.452 86 G HA2 0.253 4.217 3.960 0.007 0.000 0.258 86 G HA3 0.253 4.217 3.960 0.007 0.000 0.258 86 G C 0.259 175.186 174.900 0.046 0.000 1.305 86 G CA -0.273 44.793 45.100 -0.056 0.000 1.514 86 G HN 0.896 nan 8.290 nan 0.000 0.593 87 H N -0.333 118.729 119.070 -0.013 0.000 3.125 87 H HA 0.226 4.786 4.556 0.007 0.000 0.310 87 H C 1.588 176.930 175.328 0.024 0.000 0.980 87 H CA 0.338 56.379 56.048 -0.011 0.000 1.422 87 H CB 0.755 30.515 29.762 -0.004 0.000 1.432 87 H HN 0.424 nan 8.280 nan 0.000 0.577 88 G N 3.025 111.886 108.800 0.102 0.000 2.184 88 G HA2 -0.278 3.686 3.960 0.007 0.000 0.264 88 G HA3 -0.278 3.686 3.960 0.007 0.000 0.264 88 G C 0.005 174.907 174.900 0.002 0.000 0.975 88 G CA 0.233 45.361 45.100 0.046 0.000 0.642 88 G HN 0.477 nan 8.290 nan 0.000 0.536 89 L N -0.894 120.325 121.223 -0.007 0.000 2.319 89 L HA 0.492 4.836 4.340 0.007 0.000 0.267 89 L C -1.221 175.610 176.870 -0.065 0.000 1.011 89 L CA -2.385 52.418 54.840 -0.062 0.000 0.818 89 L CB 1.852 43.857 42.059 -0.090 0.000 1.316 89 L HN -0.182 nan 8.230 nan 0.000 0.432 90 P HA -0.066 nan 4.420 nan 0.000 0.217 90 P C 0.049 177.304 177.300 -0.076 0.000 1.150 90 P CA 0.624 63.676 63.100 -0.080 0.000 0.832 90 P CB 0.214 31.856 31.700 -0.097 0.000 0.787 91 A N 0.086 122.858 122.820 -0.079 0.000 2.462 91 A HA 0.022 4.346 4.320 0.007 0.000 0.243 91 A C 1.284 178.827 177.584 -0.067 0.000 1.076 91 A CA 0.190 52.192 52.037 -0.058 0.000 0.773 91 A CB 0.163 19.129 19.000 -0.056 0.000 1.010 91 A HN 0.069 nan 8.150 nan 0.000 0.493 92 K N 0.431 120.799 120.400 -0.053 0.000 2.116 92 K HA 0.097 4.421 4.320 0.007 0.000 0.203 92 K C -0.729 175.606 176.600 -0.442 0.000 1.052 92 K CA 1.073 57.244 56.287 -0.194 0.000 0.952 92 K CB 0.027 32.485 32.500 -0.069 0.000 0.729 92 K HN 0.646 nan 8.250 nan 0.000 0.446 93 F N -0.682 119.259 119.950 -0.015 0.000 2.599 93 F HA 0.332 4.863 4.527 0.006 0.000 0.311 93 F C -0.664 175.110 175.800 -0.043 0.000 1.076 93 F CA -1.247 56.741 58.000 -0.020 0.000 0.937 93 F CB 1.751 40.740 39.000 -0.019 0.000 1.282 93 F HN -0.450 nan 8.300 nan 0.000 0.460 94 V N 3.658 123.678 119.914 0.176 0.000 2.448 94 V HA 0.439 4.563 4.120 0.007 0.000 0.295 94 V C -0.322 175.728 176.094 -0.073 0.000 1.025 94 V CA -0.644 61.658 62.300 0.004 0.000 0.859 94 V CB 1.721 33.561 31.823 0.028 0.000 0.988 94 V HN 0.504 nan 8.190 nan 0.000 0.431 95 I N 5.284 125.762 120.570 -0.153 0.000 2.330 95 I HA 0.381 4.555 4.170 0.007 0.000 0.286 95 I C -0.034 175.988 176.117 -0.158 0.000 1.025 95 I CA -0.470 60.762 61.300 -0.112 0.000 1.197 95 I CB 0.544 38.465 38.000 -0.132 0.000 1.358 95 I HN 0.588 nan 8.210 nan 0.000 0.467 96 H N 5.313 124.455 119.070 0.119 0.000 2.548 96 H HA 0.395 4.954 4.556 0.006 0.000 0.331 96 H C -0.223 175.069 175.328 -0.060 0.000 1.093 96 H CA -0.466 55.628 56.048 0.077 0.000 1.367 96 H CB 1.788 31.676 29.762 0.209 0.000 1.455 96 H HN 0.697 nan 8.280 nan 0.000 0.519 97 C N 2.260 121.534 119.300 -0.044 0.000 2.888 97 C HA 0.436 4.900 4.460 0.007 0.000 0.308 97 C C -0.061 174.852 174.990 -0.128 0.000 1.213 97 C CA -1.138 57.834 59.018 -0.077 0.000 1.461 97 C CB 1.193 28.908 27.740 -0.041 0.000 1.934 97 C HN 0.824 nan 8.230 nan 0.000 0.474 98 N N 1.668 120.300 118.700 -0.114 0.000 2.707 98 N HA 0.323 5.067 4.740 0.007 0.000 0.235 98 N C -0.259 175.222 175.510 -0.049 0.000 1.028 98 N CA 0.283 53.271 53.050 -0.103 0.000 0.906 98 N CB 1.236 39.648 38.487 -0.125 0.000 1.131 98 N HN 0.963 nan 8.380 nan 0.000 0.509 99 S N 3.702 119.378 115.700 -0.040 0.000 2.568 99 S HA 0.305 4.779 4.470 0.007 0.000 0.282 99 S C -2.113 172.504 174.600 0.028 0.000 1.338 99 S CA -0.836 57.347 58.200 -0.028 0.000 1.045 99 S CB 0.292 63.450 63.200 -0.069 0.000 0.873 99 S HN 0.484 nan 8.310 nan 0.000 0.516 100 P HA 0.201 nan 4.420 nan 0.000 0.274 100 P C -0.864 176.629 177.300 0.321 0.000 1.256 100 P CA -0.488 62.715 63.100 0.171 0.000 0.795 100 P CB 0.384 32.211 31.700 0.211 0.000 1.038 101 V N 0.976 121.065 119.914 0.292 0.000 2.532 101 V HA 0.152 4.276 4.120 0.007 0.000 0.295 101 V C 0.401 176.674 176.094 0.298 0.000 1.041 101 V CA -0.821 61.676 62.300 0.328 0.000 0.926 101 V CB 1.324 33.244 31.823 0.162 0.000 0.992 101 V HN 0.645 nan 8.190 nan 0.000 0.457 102 W N 5.044 126.351 121.300 0.012 0.000 2.591 102 W HA 0.393 5.056 4.660 0.005 0.000 0.330 102 W C 0.871 177.251 176.519 -0.231 0.000 1.435 102 W CA 0.976 58.031 57.345 -0.484 0.000 1.350 102 W CB 0.458 29.614 29.460 -0.507 0.000 1.434 102 W HN 0.926 nan 8.180 nan 0.000 0.553 103 G N 2.752 111.134 108.800 -0.697 0.000 2.336 103 G HA2 -0.160 3.804 3.960 0.007 0.000 0.194 103 G HA3 -0.160 3.804 3.960 0.007 0.000 0.194 103 G C 0.265 174.983 174.900 -0.302 0.000 0.999 103 G CA -0.072 44.707 45.100 -0.534 0.000 0.669 103 G HN 0.925 nan 8.290 nan 0.000 0.482 104 S N 1.067 116.651 115.700 -0.194 0.000 2.549 104 S HA 0.517 4.991 4.470 0.007 0.000 0.279 104 S C 1.121 175.651 174.600 -0.117 0.000 1.321 104 S CA 0.653 58.794 58.200 -0.098 0.000 1.054 104 S CB 0.365 63.558 63.200 -0.012 0.000 0.899 104 S HN 0.223 nan 8.310 nan 0.000 0.497 105 D N 2.071 122.417 120.400 -0.091 0.000 2.747 105 D HA -0.178 4.466 4.640 0.007 0.000 0.232 105 D C 0.635 176.892 176.300 -0.072 0.000 1.154 105 D CA 1.866 55.816 54.000 -0.083 0.000 0.994 105 D CB -0.145 40.624 40.800 -0.051 0.000 1.368 105 D HN 0.665 nan 8.370 nan 0.000 0.520 106 K N 1.308 121.689 120.400 -0.031 0.000 3.225 106 K HA 0.074 4.399 4.320 0.007 0.000 0.282 106 K C 1.566 178.185 176.600 0.031 0.000 1.060 106 K CA -0.111 56.172 56.287 -0.005 0.000 1.186 106 K CB -0.922 31.583 32.500 0.008 0.000 1.214 106 K HN 0.367 nan 8.250 nan 0.000 0.428 107 C N -0.650 118.657 119.300 0.012 0.000 2.376 107 C HA -0.249 4.216 4.460 0.007 0.000 0.275 107 C C 2.035 177.191 174.990 0.276 0.000 1.200 107 C CA 0.858 59.949 59.018 0.122 0.000 1.756 107 C CB -0.711 26.975 27.740 -0.090 0.000 2.050 107 C HN 0.607 nan 8.230 nan 0.000 0.460 108 E N 1.171 121.484 120.200 0.189 0.000 2.031 108 E HA -0.196 4.158 4.350 0.007 0.000 0.193 108 E C 2.254 178.947 176.600 0.154 0.000 0.994 108 E CA 1.698 58.237 56.400 0.232 0.000 0.800 108 E CB -0.352 29.437 29.700 0.149 0.000 0.752 108 E HN 0.726 nan 8.360 nan 0.000 0.447 109 E N 0.848 121.105 120.200 0.094 0.000 2.058 109 E HA -0.205 4.149 4.350 0.007 0.000 0.194 109 E C 2.279 178.918 176.600 0.065 0.000 0.997 109 E CA 0.948 57.386 56.400 0.064 0.000 0.801 109 E CB -0.186 29.539 29.700 0.041 0.000 0.746 109 E HN 0.226 nan 8.360 nan 0.000 0.450 110 L N 0.457 121.728 121.223 0.079 0.000 2.083 110 L HA -0.200 4.144 4.340 0.007 0.000 0.209 110 L C 2.555 179.458 176.870 0.055 0.000 1.083 110 L CA 0.454 55.335 54.840 0.068 0.000 0.752 110 L CB -0.346 41.763 42.059 0.082 0.000 0.899 110 L HN 0.187 nan 8.230 nan 0.000 0.433 111 L N -0.026 121.241 121.223 0.073 0.000 2.056 111 L HA -0.183 4.161 4.340 0.007 0.000 0.207 111 L C 2.397 179.259 176.870 -0.014 0.000 1.078 111 L CA 1.739 56.565 54.840 -0.023 0.000 0.749 111 L CB -0.480 41.512 42.059 -0.112 0.000 0.901 111 L HN 0.213 nan 8.230 nan 0.000 0.433 112 E N -0.577 119.634 120.200 0.019 0.000 2.077 112 E HA -0.237 4.117 4.350 0.007 0.000 0.193 112 E C 2.086 178.691 176.600 0.008 0.000 0.989 112 E CA 1.324 57.730 56.400 0.009 0.000 0.800 112 E CB -0.100 29.615 29.700 0.024 0.000 0.746 112 E HN 0.515 nan 8.360 nan 0.000 0.452 113 K N 0.275 120.687 120.400 0.019 0.000 2.057 113 K HA -0.103 4.222 4.320 0.007 0.000 0.207 113 K C 2.310 178.917 176.600 0.012 0.000 1.049 113 K CA 1.609 57.907 56.287 0.019 0.000 0.931 113 K CB -0.234 32.281 32.500 0.024 0.000 0.714 113 K HN 0.044 nan 8.250 nan 0.000 0.440 114 T N 1.276 115.836 114.554 0.010 0.000 2.684 114 T HA -0.137 4.217 4.350 0.007 0.000 0.267 114 T C 2.079 176.799 174.700 0.033 0.000 1.036 114 T CA 1.484 63.591 62.100 0.012 0.000 1.148 114 T CB -0.309 68.560 68.868 0.002 0.000 0.863 114 T HN -0.044 nan 8.240 nan 0.000 0.436 115 V N 1.600 121.533 119.914 0.031 0.000 2.255 115 V HA -0.199 3.925 4.120 0.007 0.000 0.247 115 V C 2.473 178.558 176.094 -0.016 0.000 1.051 115 V CA 1.641 63.971 62.300 0.051 0.000 1.018 115 V CB -0.507 31.281 31.823 -0.058 0.000 0.641 115 V HN 0.479 nan 8.190 nan 0.000 0.445 116 K N 0.054 120.422 120.400 -0.052 0.000 2.147 116 K HA -0.144 4.180 4.320 0.007 0.000 0.205 116 K C 1.999 178.542 176.600 -0.094 0.000 1.049 116 K CA 1.297 57.526 56.287 -0.096 0.000 0.936 116 K CB -0.309 32.210 32.500 0.031 0.000 0.722 116 K HN 0.437 nan 8.250 nan 0.000 0.446 117 N N 0.839 119.518 118.700 -0.034 0.000 2.188 117 N HA -0.108 4.636 4.740 0.007 0.000 0.184 117 N C 1.838 177.315 175.510 -0.054 0.000 1.018 117 N CA 0.897 53.934 53.050 -0.023 0.000 0.858 117 N CB -0.408 38.078 38.487 -0.001 0.000 0.989 117 N HN 0.187 nan 8.380 nan 0.000 0.426 118 C N 0.840 120.108 119.300 -0.053 0.000 2.453 118 C HA 0.026 4.490 4.460 0.007 0.000 0.277 118 C C 2.828 177.729 174.990 -0.148 0.000 1.262 118 C CA 0.170 59.139 59.018 -0.082 0.000 1.718 118 C CB -1.186 26.527 27.740 -0.045 0.000 2.031 118 C HN 0.401 nan 8.230 nan 0.000 0.480 119 L N 1.249 122.329 121.223 -0.238 0.000 2.046 119 L HA -0.169 4.175 4.340 0.007 0.000 0.208 119 L C 2.912 179.563 176.870 -0.366 0.000 1.077 119 L CA 1.619 56.177 54.840 -0.471 0.000 0.747 119 L CB -0.866 40.483 42.059 -1.184 0.000 0.896 119 L HN 0.348 nan 8.230 nan 0.000 0.432 120 A N 0.351 123.022 122.820 -0.248 0.000 1.883 120 A HA -0.201 4.123 4.320 0.007 0.000 0.217 120 A C 2.259 179.831 177.584 -0.020 0.000 1.186 120 A CA 1.660 53.701 52.037 0.007 0.000 0.624 120 A CB -0.818 18.218 19.000 0.059 0.000 0.822 120 A HN 0.375 nan 8.150 nan 0.000 0.444 121 L N -0.935 120.249 121.223 -0.066 0.000 2.131 121 L HA -0.199 4.145 4.340 0.007 0.000 0.210 121 L C 3.067 179.856 176.870 -0.135 0.000 1.092 121 L CA 0.963 55.748 54.840 -0.091 0.000 0.759 121 L CB -0.545 41.461 42.059 -0.090 0.000 0.903 121 L HN 0.463 nan 8.230 nan 0.000 0.435 122 A N -0.429 122.319 122.820 -0.120 0.000 1.898 122 A HA -0.220 4.104 4.320 0.007 0.000 0.216 122 A C 2.034 179.585 177.584 -0.055 0.000 1.181 122 A CA 1.798 53.770 52.037 -0.108 0.000 0.620 122 A CB -0.443 18.512 19.000 -0.074 0.000 0.819 122 A HN 0.315 nan 8.150 nan 0.000 0.442 123 D N 0.170 120.573 120.400 0.005 0.000 2.117 123 D HA -0.119 4.525 4.640 0.007 0.000 0.198 123 D C 1.150 177.461 176.300 0.019 0.000 0.982 123 D CA 1.214 55.252 54.000 0.063 0.000 0.828 123 D CB -0.337 40.564 40.800 0.167 0.000 0.967 123 D HN 0.360 nan 8.370 nan 0.000 0.464 124 D N 0.372 120.765 120.400 -0.011 0.000 2.228 124 D HA -0.136 4.508 4.640 0.007 0.000 0.203 124 D C 1.364 177.628 176.300 -0.061 0.000 0.988 124 D CA 0.728 54.711 54.000 -0.029 0.000 0.864 124 D CB -0.051 40.723 40.800 -0.043 0.000 0.928 124 D HN 0.332 nan 8.370 nan 0.000 0.469 125 R N 0.421 120.853 120.500 -0.113 0.000 2.427 125 R HA 0.167 4.511 4.340 0.007 0.000 0.262 125 R C 0.139 176.412 176.300 -0.044 0.000 0.943 125 R CA -0.251 55.764 56.100 -0.141 0.000 1.081 125 R CB 0.383 30.438 30.300 -0.407 0.000 1.166 125 R HN 0.021 nan 8.270 nan 0.000 0.534 126 K N 1.413 121.808 120.400 -0.008 0.000 3.071 126 K HA -0.175 4.149 4.320 0.007 0.000 0.262 126 K C -0.424 176.202 176.600 0.043 0.000 0.977 126 K CA 0.510 56.815 56.287 0.030 0.000 0.721 126 K CB -1.471 31.051 32.500 0.036 0.000 1.293 126 K HN 0.305 nan 8.250 nan 0.000 0.475 127 L N 0.543 121.786 121.223 0.034 0.000 2.371 127 L HA 0.128 4.472 4.340 0.007 0.000 0.272 127 L C 1.528 178.437 176.870 0.066 0.000 1.124 127 L CA -0.175 54.699 54.840 0.057 0.000 0.816 127 L CB 0.736 42.821 42.059 0.042 0.000 1.129 127 L HN 0.135 nan 8.230 nan 0.000 0.448 128 K N 0.697 121.136 120.400 0.066 0.000 2.361 128 K HA 0.093 4.417 4.320 0.007 0.000 0.194 128 K C 0.040 176.667 176.600 0.045 0.000 1.032 128 K CA 0.149 56.469 56.287 0.055 0.000 1.048 128 K CB 0.470 32.996 32.500 0.044 0.000 0.842 128 K HN 0.724 nan 8.250 nan 0.000 0.526 129 S N 0.063 115.796 115.700 0.056 0.000 2.550 129 S HA 0.593 5.067 4.470 0.007 0.000 0.270 129 S C -1.092 173.544 174.600 0.061 0.000 1.145 129 S CA -1.009 57.216 58.200 0.041 0.000 0.852 129 S CB 1.862 65.116 63.200 0.090 0.000 1.119 129 S HN 0.157 nan 8.310 nan 0.000 0.465 130 I N 0.926 121.522 120.570 0.044 0.000 2.722 130 I HA 0.764 4.938 4.170 0.007 0.000 0.295 130 I C -1.351 174.806 176.117 0.067 0.000 1.161 130 I CA -0.935 60.372 61.300 0.012 0.000 1.032 130 I CB 1.922 39.892 38.000 -0.051 0.000 1.244 130 I HN 1.095 nan 8.210 nan 0.000 0.421 131 A N 6.793 129.615 122.820 0.003 0.000 2.304 131 A HA 0.769 5.093 4.320 0.007 0.000 0.314 131 A C -1.613 175.898 177.584 -0.123 0.000 1.187 131 A CA -0.268 51.813 52.037 0.075 0.000 0.810 131 A CB 0.498 19.556 19.000 0.097 0.000 1.183 131 A HN 0.548 nan 8.150 nan 0.000 0.487 132 F N 3.909 123.787 119.950 -0.119 0.000 2.480 132 F HA 0.625 5.156 4.527 0.006 0.000 0.329 132 F C -1.824 173.957 175.800 -0.033 0.000 1.091 132 F CA -1.812 56.134 58.000 -0.091 0.000 0.972 132 F CB 2.482 41.405 39.000 -0.129 0.000 1.150 132 F HN 0.407 nan 8.300 nan 0.000 0.467 133 P HA 0.154 nan 4.420 nan 0.000 0.304 133 P C -0.937 176.448 177.300 0.141 0.000 1.310 133 P CA -0.716 62.454 63.100 0.116 0.000 0.796 133 P CB 1.389 33.137 31.700 0.080 0.000 1.297 134 S N -0.130 115.622 115.700 0.086 0.000 2.414 134 S HA 0.275 4.749 4.470 0.007 0.000 0.290 134 S C 0.236 174.908 174.600 0.120 0.000 1.160 134 S CA -0.506 57.759 58.200 0.108 0.000 1.069 134 S CB -1.777 61.474 63.200 0.086 0.000 1.012 134 S HN 0.149 nan 8.310 nan 0.000 0.510 135 I N 4.091 124.742 120.570 0.136 0.000 2.566 135 I HA 0.478 4.652 4.170 0.007 0.000 0.303 135 I C 1.558 177.649 176.117 -0.043 0.000 0.983 135 I CA 0.107 61.441 61.300 0.056 0.000 1.235 135 I CB 1.248 39.291 38.000 0.071 0.000 1.386 135 I HN 0.839 nan 8.210 nan 0.000 0.494 136 G N 3.525 112.254 108.800 -0.119 0.000 2.990 136 G HA2 -0.312 3.652 3.960 0.007 0.000 0.225 136 G HA3 -0.312 3.652 3.960 0.007 0.000 0.225 136 G C 0.350 175.272 174.900 0.037 0.000 1.304 136 G CA 0.290 45.214 45.100 -0.294 0.000 0.816 136 G HN 0.799 nan 8.290 nan 0.000 0.528 137 S N 0.912 116.647 115.700 0.059 0.000 2.601 137 S HA 0.697 5.172 4.470 0.007 0.000 0.271 137 S C 1.335 175.987 174.600 0.087 0.000 1.305 137 S CA 1.020 59.277 58.200 0.095 0.000 1.022 137 S CB 1.695 64.939 63.200 0.073 0.000 0.940 137 S HN 2.614 nan 8.310 nan 0.000 0.525 138 G N 2.583 111.429 108.800 0.076 0.000 2.742 138 G HA2 -0.318 3.646 3.960 0.007 0.000 0.255 138 G HA3 -0.318 3.646 3.960 0.007 0.000 0.255 138 G C 0.748 175.699 174.900 0.085 0.000 1.322 138 G CA 0.273 45.416 45.100 0.072 0.000 0.967 138 G HN 0.874 nan 8.290 nan 0.000 0.556 139 R N 0.989 121.541 120.500 0.086 0.000 2.096 139 R HA -0.127 4.217 4.340 0.007 0.000 0.240 139 R C 2.400 178.769 176.300 0.115 0.000 1.139 139 R CA 2.562 58.715 56.100 0.089 0.000 0.952 139 R CB -0.555 29.795 30.300 0.084 0.000 0.854 139 R HN 0.531 nan 8.270 nan 0.000 0.436 140 N N -1.328 117.461 118.700 0.149 0.000 2.409 140 N HA 0.029 4.773 4.740 0.007 0.000 0.179 140 N C 0.948 176.652 175.510 0.323 0.000 1.032 140 N CA 1.386 54.575 53.050 0.232 0.000 0.898 140 N CB 0.489 39.119 38.487 0.239 0.000 0.971 140 N HN 0.550 nan 8.380 nan 0.000 0.441 141 G N -1.308 107.642 108.800 0.250 0.000 2.195 141 G HA2 -0.249 3.715 3.960 0.007 0.000 0.224 141 G HA3 -0.249 3.715 3.960 0.007 0.000 0.224 141 G C -0.074 174.807 174.900 -0.033 0.000 0.990 141 G CA -0.529 44.666 45.100 0.159 0.000 0.639 141 G HN 0.177 nan 8.290 nan 0.000 0.514 142 F N 2.551 122.421 119.950 -0.133 0.000 2.608 142 F HA 0.376 4.907 4.527 0.006 0.000 0.380 142 F C -1.264 174.204 175.800 -0.553 0.000 1.083 142 F CA -1.095 56.632 58.000 -0.455 0.000 1.266 142 F CB 0.274 39.192 39.000 -0.138 0.000 1.076 142 F HN -0.080 nan 8.300 nan 0.000 0.574 143 P HA 0.034 nan 4.420 nan 0.000 0.268 143 P C 0.378 177.559 177.300 -0.198 0.000 1.205 143 P CA -0.057 62.789 63.100 -0.423 0.000 0.771 143 P CB 0.665 32.067 31.700 -0.497 0.000 0.858 144 K N 1.610 121.945 120.400 -0.108 0.000 2.044 144 K HA -0.265 4.060 4.320 0.007 0.000 0.210 144 K C 1.880 178.432 176.600 -0.079 0.000 1.049 144 K CA 1.487 57.749 56.287 -0.042 0.000 0.927 144 K CB -0.223 32.273 32.500 -0.008 0.000 0.713 144 K HN 0.530 nan 8.250 nan 0.000 0.443 145 Q N 0.673 120.410 119.800 -0.104 0.000 2.119 145 Q HA -0.124 4.221 4.340 0.007 0.000 0.201 145 Q C 1.801 177.729 176.000 -0.120 0.000 0.972 145 Q CA 1.848 57.578 55.803 -0.122 0.000 0.847 145 Q CB -0.105 28.574 28.738 -0.098 0.000 0.903 145 Q HN 0.303 nan 8.270 nan 0.000 0.433 146 T N 1.046 115.537 114.554 -0.104 0.000 2.708 146 T HA -0.072 4.282 4.350 0.007 0.000 0.266 146 T C 1.841 176.563 174.700 0.037 0.000 1.037 146 T CA 1.551 63.631 62.100 -0.033 0.000 1.146 146 T CB -0.371 68.440 68.868 -0.095 0.000 0.865 146 T HN 0.442 nan 8.240 nan 0.000 0.435 147 A N 1.556 124.399 122.820 0.038 0.000 1.877 147 A HA 0.173 4.497 4.320 0.007 0.000 0.216 147 A C 2.670 180.181 177.584 -0.120 0.000 1.186 147 A CA 1.830 53.869 52.037 0.003 0.000 0.620 147 A CB -1.177 17.815 19.000 -0.013 0.000 0.822 147 A HN 0.503 nan 8.150 nan 0.000 0.443 148 A N 0.318 122.982 122.820 -0.260 0.000 1.902 148 A HA -0.210 4.114 4.320 0.007 0.000 0.217 148 A C 2.173 179.503 177.584 -0.423 0.000 1.181 148 A CA 2.014 53.674 52.037 -0.629 0.000 0.623 148 A CB -0.716 17.661 19.000 -1.039 0.000 0.818 148 A HN 0.770 nan 8.150 nan 0.000 0.443 149 Q N -0.027 119.621 119.800 -0.255 0.000 2.084 149 Q HA -0.052 4.292 4.340 0.007 0.000 0.202 149 Q C 1.822 177.757 176.000 -0.108 0.000 0.978 149 Q CA 1.846 57.548 55.803 -0.168 0.000 0.844 149 Q CB -0.664 28.014 28.738 -0.101 0.000 0.898 149 Q HN 0.562 nan 8.270 nan 0.000 0.426 150 L N 0.061 121.247 121.223 -0.062 0.000 2.027 150 L HA -0.097 4.247 4.340 0.007 0.000 0.206 150 L C 2.514 179.352 176.870 -0.053 0.000 1.074 150 L CA 1.046 55.874 54.840 -0.021 0.000 0.745 150 L CB -0.398 41.687 42.059 0.042 0.000 0.898 150 L HN 0.264 nan 8.230 nan 0.000 0.433 151 I N -0.228 120.291 120.570 -0.085 0.000 2.226 151 I HA -0.321 3.853 4.170 0.007 0.000 0.245 151 I C 2.392 178.463 176.117 -0.075 0.000 1.100 151 I CA 1.416 62.666 61.300 -0.083 0.000 1.374 151 I CB -0.247 37.730 38.000 -0.039 0.000 1.057 151 I HN 0.206 nan 8.210 nan 0.000 0.413 152 L N 0.235 121.393 121.223 -0.107 0.000 2.141 152 L HA -0.169 4.175 4.340 0.007 0.000 0.209 152 L C 2.507 179.352 176.870 -0.043 0.000 1.094 152 L CA 1.261 56.051 54.840 -0.084 0.000 0.763 152 L CB -0.493 41.454 42.059 -0.187 0.000 0.908 152 L HN 0.167 nan 8.230 nan 0.000 0.437 153 K N 0.112 120.481 120.400 -0.052 0.000 2.057 153 K HA -0.111 4.214 4.320 0.007 0.000 0.206 153 K C 2.272 178.867 176.600 -0.008 0.000 1.050 153 K CA 1.285 57.557 56.287 -0.025 0.000 0.935 153 K CB -0.208 32.278 32.500 -0.022 0.000 0.715 153 K HN 0.268 nan 8.250 nan 0.000 0.439 154 A N 1.471 124.278 122.820 -0.021 0.000 1.902 154 A HA -0.134 4.190 4.320 0.007 0.000 0.217 154 A C 2.099 179.665 177.584 -0.029 0.000 1.181 154 A CA 1.228 53.253 52.037 -0.020 0.000 0.623 154 A CB -0.544 18.430 19.000 -0.042 0.000 0.818 154 A HN 0.161 nan 8.150 nan 0.000 0.443 155 I N -0.810 119.733 120.570 -0.045 0.000 2.226 155 I HA -0.212 3.962 4.170 0.007 0.000 0.245 155 I C 2.857 179.014 176.117 0.067 0.000 1.100 155 I CA 1.492 62.760 61.300 -0.053 0.000 1.374 155 I CB -0.286 37.754 38.000 0.066 0.000 1.057 155 I HN 0.426 nan 8.210 nan 0.000 0.413 156 S N 0.279 116.049 115.700 0.116 0.000 2.348 156 S HA -0.190 4.284 4.470 0.007 0.000 0.221 156 S C 2.268 176.941 174.600 0.121 0.000 1.033 156 S CA 2.106 60.397 58.200 0.153 0.000 1.010 156 S CB -0.194 63.043 63.200 0.063 0.000 0.891 156 S HN 0.400 nan 8.310 nan 0.000 0.442 157 S N 0.201 115.938 115.700 0.062 0.000 2.359 157 S HA -0.139 4.335 4.470 0.007 0.000 0.224 157 S C 1.549 176.168 174.600 0.033 0.000 1.035 157 S CA 1.624 59.849 58.200 0.043 0.000 1.018 157 S CB -0.810 62.408 63.200 0.030 0.000 0.876 157 S HN 0.721 nan 8.310 nan 0.000 0.448 158 Y N 1.516 121.741 120.300 -0.126 0.000 2.081 158 Y HA -0.243 4.312 4.550 0.007 0.000 0.280 158 Y C 1.869 177.669 175.900 -0.167 0.000 1.163 158 Y CA 1.615 59.588 58.100 -0.212 0.000 1.135 158 Y CB -0.691 37.527 38.460 -0.403 0.000 0.970 158 Y HN 0.256 nan 8.280 nan 0.000 0.498 159 F N -1.343 118.670 119.950 0.106 0.000 2.216 159 F HA -0.229 4.302 4.527 0.007 0.000 0.300 159 F C 2.272 178.039 175.800 -0.056 0.000 1.085 159 F CA 0.953 58.962 58.000 0.015 0.000 1.326 159 F CB -0.436 38.624 39.000 0.100 0.000 1.027 159 F HN -0.080 nan 8.300 nan 0.000 0.497 160 V N -1.355 118.632 119.914 0.122 0.000 2.427 160 V HA -0.230 3.894 4.120 0.007 0.000 0.248 160 V C 1.887 177.974 176.094 -0.012 0.000 1.051 160 V CA 1.995 64.330 62.300 0.059 0.000 1.048 160 V CB -0.519 31.332 31.823 0.046 0.000 0.666 160 V HN 0.215 nan 8.190 nan 0.000 0.456 161 S N -0.999 114.650 115.700 -0.086 0.000 2.593 161 S HA 0.041 4.515 4.470 0.007 0.000 0.217 161 S C 0.837 175.309 174.600 -0.213 0.000 0.966 161 S CA 0.360 58.480 58.200 -0.133 0.000 0.914 161 S CB 0.136 63.252 63.200 -0.140 0.000 0.776 161 S HN 0.624 nan 8.310 nan 0.000 0.523 162 T N 2.483 116.879 114.554 -0.262 0.000 3.317 162 T HA 0.280 4.635 4.350 0.007 0.000 0.361 162 T C 0.854 175.516 174.700 -0.064 0.000 1.499 162 T CA -0.425 61.515 62.100 -0.267 0.000 1.529 162 T CB 0.596 69.065 68.868 -0.664 0.000 0.997 162 T HN 0.030 nan 8.240 nan 0.000 0.624 163 M N 1.349 120.933 119.600 -0.026 0.000 2.159 163 M HA -0.057 4.427 4.480 0.007 0.000 0.263 163 M C 2.405 178.723 176.300 0.030 0.000 1.063 163 M CA 1.399 56.709 55.300 0.016 0.000 1.110 163 M CB -1.107 31.497 32.600 0.008 0.000 1.374 163 M HN 0.592 nan 8.290 nan 0.000 0.411 164 S N -1.260 114.451 115.700 0.019 0.000 2.607 164 S HA 0.046 4.520 4.470 0.007 0.000 0.224 164 S C 0.975 175.613 174.600 0.064 0.000 0.969 164 S CA -0.229 57.990 58.200 0.033 0.000 0.927 164 S CB -0.440 62.772 63.200 0.021 0.000 0.772 164 S HN 0.281 nan 8.310 nan 0.000 0.533 165 S N 2.472 118.230 115.700 0.098 0.000 2.593 165 S HA 0.077 4.551 4.470 0.007 0.000 0.300 165 S C 1.302 176.000 174.600 0.164 0.000 1.267 165 S CA 0.352 58.670 58.200 0.196 0.000 1.065 165 S CB 0.287 63.714 63.200 0.379 0.000 0.807 165 S HN 0.729 nan 8.310 nan 0.000 0.499 166 S N 4.116 119.911 115.700 0.159 0.000 2.517 166 S HA 0.223 4.697 4.470 0.007 0.000 0.214 166 S C 0.472 175.139 174.600 0.112 0.000 0.991 166 S CA -0.283 57.981 58.200 0.106 0.000 0.906 166 S CB -0.235 63.014 63.200 0.081 0.000 0.789 166 S HN 0.672 nan 8.310 nan 0.000 0.513 167 I N 2.382 123.067 120.570 0.192 0.000 2.505 167 I HA 0.288 4.463 4.170 0.007 0.000 0.287 167 I C 1.480 177.632 176.117 0.058 0.000 1.104 167 I CA -0.038 61.372 61.300 0.183 0.000 1.387 167 I CB 0.851 39.069 38.000 0.364 0.000 1.404 167 I HN 0.350 nan 8.210 nan 0.000 0.528 168 K N 4.206 124.601 120.400 -0.009 0.000 2.367 168 K HA 0.248 4.572 4.320 0.007 0.000 0.195 168 K C 0.685 177.211 176.600 -0.123 0.000 1.060 168 K CA 0.540 56.775 56.287 -0.086 0.000 1.022 168 K CB 0.459 nan 32.500 nan 0.000 0.894 168 K HN 0.620 nan 8.250 nan 0.000 0.540 169 T N 0.426 114.906 114.554 -0.123 0.000 2.921 169 T HA 0.538 4.892 4.350 0.007 0.000 0.297 169 T C -1.390 173.127 174.700 -0.305 0.000 1.013 169 T CA -0.462 61.487 62.100 -0.252 0.000 0.990 169 T CB 1.801 70.452 68.868 -0.362 0.000 1.023 169 T HN 0.003 nan 8.240 nan 0.000 0.447 170 V N 4.053 123.793 119.914 -0.290 0.000 2.444 170 V HA 0.476 4.600 4.120 0.007 0.000 0.294 170 V C -1.194 174.660 176.094 -0.401 0.000 1.022 170 V CA -0.952 61.203 62.300 -0.241 0.000 0.850 170 V CB 0.870 32.660 31.823 -0.055 0.000 0.992 170 V HN 0.837 nan 8.190 nan 0.000 0.426 171 Y N 3.883 124.100 120.300 -0.139 0.000 2.361 171 Y HA 0.655 5.209 4.550 0.007 0.000 0.332 171 Y C -0.344 175.350 175.900 -0.343 0.000 1.101 171 Y CA -0.688 57.359 58.100 -0.088 0.000 1.137 171 Y CB 1.554 40.057 38.460 0.072 0.000 1.207 171 Y HN 0.525 nan 8.280 nan 0.000 0.463 172 F N 1.698 121.795 119.950 0.245 0.000 2.430 172 F HA 0.410 4.940 4.527 0.006 0.000 0.362 172 F C -0.724 175.084 175.800 0.013 0.000 1.103 172 F CA -1.107 56.928 58.000 0.059 0.000 1.045 172 F CB 1.013 39.941 39.000 -0.120 0.000 1.276 172 F HN 0.085 nan 8.300 nan 0.000 0.444 173 V N 5.665 125.663 119.914 0.139 0.000 2.372 173 V HA 0.365 4.489 4.120 0.007 0.000 0.261 173 V C 0.102 176.223 176.094 0.044 0.000 1.055 173 V CA -0.308 62.042 62.300 0.084 0.000 0.930 173 V CB 0.179 32.044 31.823 0.071 0.000 1.031 173 V HN 0.566 nan 8.190 nan 0.000 0.479 174 L N 3.530 124.770 121.223 0.028 0.000 2.309 174 L HA 0.614 4.958 4.340 0.007 0.000 0.261 174 L C 0.227 177.169 176.870 0.120 0.000 1.021 174 L CA -0.464 54.392 54.840 0.027 0.000 0.823 174 L CB 2.091 44.107 42.059 -0.072 0.000 1.366 174 L HN 0.498 nan 8.230 nan 0.000 0.423 175 F N -0.188 119.744 119.950 -0.030 0.000 2.577 175 F HA 0.240 4.771 4.527 0.006 0.000 0.282 175 F C 0.772 176.563 175.800 -0.015 0.000 0.957 175 F CA -0.232 57.755 58.000 -0.023 0.000 1.168 175 F CB 0.542 39.533 39.000 -0.015 0.000 0.958 175 F HN 0.573 nan 8.300 nan 0.000 0.702 176 D N 0.445 120.840 120.400 -0.008 0.000 2.425 176 D HA 0.080 4.724 4.640 0.007 0.000 0.247 176 D C 1.094 177.319 176.300 -0.125 0.000 1.147 176 D CA 0.653 54.601 54.000 -0.086 0.000 0.879 176 D CB 1.523 42.349 40.800 0.044 0.000 1.179 176 D HN 0.160 nan 8.370 nan 0.000 0.456 177 S N 2.715 118.319 115.700 -0.159 0.000 2.370 177 S HA -0.225 4.249 4.470 0.007 0.000 0.226 177 S C 1.650 176.217 174.600 -0.056 0.000 1.033 177 S CA 1.093 59.223 58.200 -0.117 0.000 1.011 177 S CB -0.258 62.874 63.200 -0.113 0.000 0.852 177 S HN 0.745 nan 8.310 nan 0.000 0.457 178 E N 0.956 121.135 120.200 -0.034 0.000 2.077 178 E HA -0.121 4.233 4.350 0.007 0.000 0.193 178 E C 1.941 178.551 176.600 0.017 0.000 0.989 178 E CA 1.264 57.658 56.400 -0.011 0.000 0.800 178 E CB -0.091 29.606 29.700 -0.006 0.000 0.746 178 E HN 0.380 nan 8.360 nan 0.000 0.452 179 S N 0.595 116.316 115.700 0.035 0.000 2.368 179 S HA -0.128 4.346 4.470 0.007 0.000 0.225 179 S C 1.960 176.632 174.600 0.120 0.000 1.030 179 S CA 1.110 59.369 58.200 0.099 0.000 0.999 179 S CB -0.221 63.031 63.200 0.086 0.000 0.844 179 S HN 0.294 nan 8.310 nan 0.000 0.459 180 I N 1.459 122.049 120.570 0.033 0.000 2.163 180 I HA -0.174 4.001 4.170 0.007 0.000 0.243 180 I C 2.717 178.859 176.117 0.041 0.000 1.085 180 I CA 1.269 62.580 61.300 0.018 0.000 1.347 180 I CB -0.920 37.058 38.000 -0.037 0.000 1.044 180 I HN 0.374 nan 8.210 nan 0.000 0.408 181 G N 1.087 109.896 108.800 0.015 0.000 2.446 181 G HA2 -0.216 3.748 3.960 0.007 0.000 0.217 181 G HA3 -0.216 3.748 3.960 0.007 0.000 0.217 181 G C 1.710 176.614 174.900 0.008 0.000 1.168 181 G CA 0.710 45.812 45.100 0.003 0.000 0.771 181 G HN 0.319 nan 8.290 nan 0.000 0.551 182 I N -0.829 119.754 120.570 0.022 0.000 2.226 182 I HA -0.188 3.986 4.170 0.007 0.000 0.245 182 I C 2.485 178.564 176.117 -0.064 0.000 1.100 182 I CA 1.045 62.333 61.300 -0.021 0.000 1.374 182 I CB -0.226 37.765 38.000 -0.016 0.000 1.057 182 I HN 0.123 nan 8.210 nan 0.000 0.413 183 Y N 0.169 120.405 120.300 -0.107 0.000 2.200 183 Y HA -0.195 4.359 4.550 0.006 0.000 0.290 183 Y C 2.512 178.308 175.900 -0.172 0.000 1.137 183 Y CA 1.307 59.303 58.100 -0.173 0.000 1.163 183 Y CB -0.533 37.805 38.460 -0.204 0.000 0.988 183 Y HN -0.109 nan 8.280 nan 0.000 0.518 184 V N -0.060 119.871 119.914 0.028 0.000 2.343 184 V HA -0.343 3.781 4.120 0.007 0.000 0.247 184 V C 2.067 178.131 176.094 -0.050 0.000 1.051 184 V CA 2.064 64.354 62.300 -0.017 0.000 1.036 184 V CB -0.614 31.206 31.823 -0.006 0.000 0.654 184 V HN 0.454 nan 8.190 nan 0.000 0.451 185 Q N -0.742 119.024 119.800 -0.057 0.000 2.084 185 Q HA -0.197 4.148 4.340 0.007 0.000 0.202 185 Q C 2.362 178.304 176.000 -0.097 0.000 0.978 185 Q CA 1.408 57.170 55.803 -0.067 0.000 0.844 185 Q CB -0.164 28.536 28.738 -0.063 0.000 0.898 185 Q HN 0.570 nan 8.270 nan 0.000 0.426 186 E N 0.427 120.539 120.200 -0.147 0.000 2.106 186 E HA -0.102 4.253 4.350 0.007 0.000 0.192 186 E C 1.899 178.399 176.600 -0.167 0.000 0.984 186 E CA 0.963 57.254 56.400 -0.182 0.000 0.806 186 E CB -0.105 29.421 29.700 -0.290 0.000 0.750 186 E HN 0.444 nan 8.360 nan 0.000 0.458 187 M N 0.131 119.631 119.600 -0.167 0.000 2.229 187 M HA -0.070 4.414 4.480 0.007 0.000 0.264 187 M C 2.207 178.448 176.300 -0.099 0.000 1.063 187 M CA 1.252 56.467 55.300 -0.141 0.000 1.114 187 M CB -0.203 32.319 32.600 -0.130 0.000 1.387 187 M HN 0.013 nan 8.290 nan 0.000 0.420 188 A N 0.444 123.216 122.820 -0.080 0.000 2.121 188 A HA -0.124 4.200 4.320 0.007 0.000 0.218 188 A C 1.967 179.514 177.584 -0.063 0.000 1.154 188 A CA 1.299 53.301 52.037 -0.058 0.000 0.679 188 A CB -0.430 18.545 19.000 -0.042 0.000 0.795 188 A HN 0.447 nan 8.150 nan 0.000 0.458 189 K N -0.521 119.833 120.400 -0.076 0.000 2.418 189 K HA 0.195 4.519 4.320 0.007 0.000 0.195 189 K C 0.074 176.625 176.600 -0.083 0.000 1.035 189 K CA 0.005 56.251 56.287 -0.069 0.000 1.003 189 K CB -0.132 32.327 32.500 -0.069 0.000 0.793 189 K HN 0.444 nan 8.250 nan 0.000 0.494 190 L N 1.140 122.299 121.223 -0.108 0.000 2.456 190 L HA 0.096 4.440 4.340 0.007 0.000 0.257 190 L C 0.001 176.728 176.870 -0.238 0.000 1.162 190 L CA -0.542 54.212 54.840 -0.144 0.000 0.808 190 L CB 0.376 42.354 42.059 -0.135 0.000 1.136 190 L HN -0.063 nan 8.230 nan 0.000 0.466 191 D N 1.800 121.988 120.400 -0.354 0.000 2.508 191 D HA 0.487 5.131 4.640 0.007 0.000 0.224 191 D C -0.249 175.257 176.300 -1.322 0.000 1.171 191 D CA 0.418 53.955 54.000 -0.772 0.000 1.006 191 D CB 0.443 40.892 40.800 -0.586 0.000 1.073 191 D HN 0.594 nan 8.370 nan 0.000 0.513 192 A N 2.291 124.578 122.820 -0.890 0.000 2.599 192 A HA 0.740 5.064 4.320 0.007 0.000 0.290 192 A C -0.891 176.673 177.584 -0.034 0.000 1.101 192 A CA -0.892 50.862 52.037 -0.472 0.000 0.674 192 A CB 1.770 20.638 19.000 -0.220 0.000 1.277 192 A HN 0.379 nan 8.150 nan 0.000 0.419 193 N N 0.000 118.786 118.700 0.144 0.000 1.763 193 N HA 0.000 4.744 4.740 0.007 0.000 0.220 193 N CA 0.000 53.143 53.050 0.155 0.000 0.885 193 N CB 0.000 38.637 38.487 0.250 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667