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 2hzm_1_G DATA FIRST_RESID 2 DATA SEQUENCE GKSAVIFVER ATPATLTELK DALSNSILSV RDPWSIDFRT YRCSIXXXXX DATA SEQUENCE XXXKLMYSIT FHHHGRQTVL IKDNSAMVTT AAAADIPPAL VFNGSSTGVP DATA SEQUENCE ESIDTILSSK LSNIWMQRQL IKGDAGETLI LDGLTVRLVN LFSSTGFKGL DATA SEQUENCE LIELQADEAG EFETKIAGIE GHLAEIRAKE YKTSSDSLXX XXXNEICDLA DATA SEQUENCE YQYVRALEL 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.567 174.900 -0.554 0.000 0.946 2 G CA 0.000 45.005 45.100 -0.159 0.000 0.502 3 K N -0.504 119.410 120.400 -0.810 0.000 2.603 3 K HA 0.405 4.725 4.320 -0.000 0.000 0.202 3 K C 0.170 176.184 176.600 -0.977 0.000 1.279 3 K CA 0.106 55.754 56.287 -1.065 0.000 1.056 3 K CB 0.860 33.076 32.500 -0.473 0.000 1.062 3 K HN 0.943 nan 8.250 nan 0.000 0.606 4 S N 0.042 115.330 115.700 -0.687 0.000 2.537 4 S HA 0.819 5.289 4.470 -0.000 0.000 0.271 4 S C -1.259 173.501 174.600 0.266 0.000 1.148 4 S CA -0.472 57.693 58.200 -0.058 0.000 0.868 4 S CB 2.167 65.316 63.200 -0.084 0.000 1.115 4 S HN 0.396 nan 8.310 nan 0.000 0.461 5 A N 1.403 124.406 122.820 0.304 0.000 2.587 5 A HA 0.888 5.208 4.320 -0.000 0.000 0.293 5 A C -1.364 176.226 177.584 0.010 0.000 1.087 5 A CA -0.854 51.282 52.037 0.164 0.000 0.692 5 A CB 1.731 20.811 19.000 0.133 0.000 1.291 5 A HN 1.481 nan 8.150 nan 0.000 0.407 6 V N 1.502 121.384 119.914 -0.053 0.000 2.638 6 V HA 0.575 4.695 4.120 -0.000 0.000 0.306 6 V C -0.727 175.329 176.094 -0.064 0.000 1.052 6 V CA -0.208 62.007 62.300 -0.142 0.000 0.885 6 V CB 1.547 33.159 31.823 -0.352 0.000 0.999 6 V HN 0.731 nan 8.190 nan 0.000 0.424 7 I N 4.487 125.042 120.570 -0.025 0.000 2.498 7 I HA 0.504 4.674 4.170 -0.000 0.000 0.290 7 I C -1.465 174.738 176.117 0.144 0.000 1.032 7 I CA -0.483 60.836 61.300 0.031 0.000 1.073 7 I CB 2.277 40.244 38.000 -0.056 0.000 1.251 7 I HN 0.544 nan 8.210 nan 0.000 0.426 8 F N 6.951 126.896 119.950 -0.008 0.000 2.477 8 F HA 0.532 5.059 4.527 -0.000 0.000 0.335 8 F C -0.663 175.168 175.800 0.052 0.000 1.130 8 F CA -0.941 57.057 58.000 -0.002 0.000 0.948 8 F CB 1.496 40.468 39.000 -0.046 0.000 1.154 8 F HN 0.030 nan 8.300 nan 0.000 0.439 9 V N 7.514 127.177 119.914 -0.419 0.000 2.339 9 V HA 0.130 4.250 4.120 -0.000 0.000 0.261 9 V C 0.943 176.555 176.094 -0.803 0.000 1.058 9 V CA -0.295 61.800 62.300 -0.341 0.000 0.897 9 V CB 0.393 32.144 31.823 -0.120 0.000 1.052 9 V HN 0.826 nan 8.190 nan 0.000 0.480 10 E N 3.282 123.081 120.200 -0.668 0.000 2.039 10 E HA -0.216 4.134 4.350 -0.000 0.000 0.238 10 E C 1.187 177.502 176.600 -0.476 0.000 0.952 10 E CA 1.864 57.916 56.400 -0.580 0.000 0.894 10 E CB 0.004 29.562 29.700 -0.236 0.000 0.839 10 E HN 0.645 nan 8.360 nan 0.000 0.567 11 R N -1.045 119.320 120.500 -0.225 0.000 2.589 11 R HA 0.632 4.972 4.340 -0.000 0.000 0.293 11 R C -0.709 175.587 176.300 -0.006 0.000 0.963 11 R CA 0.159 56.197 56.100 -0.103 0.000 0.905 11 R CB 1.640 31.926 30.300 -0.023 0.000 1.144 11 R HN 0.309 nan 8.270 nan 0.000 0.459 12 A N 1.186 124.114 122.820 0.181 0.000 3.972 12 A HA 0.590 4.910 4.320 -0.000 0.000 0.166 12 A C -1.042 176.643 177.584 0.168 0.000 0.722 12 A CA -0.071 52.059 52.037 0.154 0.000 1.045 12 A CB 1.104 20.193 19.000 0.149 0.000 1.949 12 A HN 0.655 nan 8.150 nan 0.000 0.853 13 T N -3.013 111.554 114.554 0.023 0.000 2.923 13 T HA 0.591 4.941 4.350 -0.000 0.000 0.311 13 T C -2.706 171.759 174.700 -0.392 0.000 1.183 13 T CA -1.149 60.787 62.100 -0.274 0.000 1.020 13 T CB 1.931 70.717 68.868 -0.137 0.000 1.165 13 T HN 0.232 nan 8.240 nan 0.000 0.482 14 P HA -0.023 nan 4.420 nan 0.000 0.224 14 P C 1.277 178.515 177.300 -0.103 0.000 1.142 14 P CA 0.985 63.852 63.100 -0.390 0.000 0.778 14 P CB -0.262 31.233 31.700 -0.340 0.000 0.764 15 A N -0.747 122.015 122.820 -0.097 0.000 2.081 15 A HA -0.008 4.312 4.320 -0.000 0.000 0.214 15 A C 2.094 179.680 177.584 0.002 0.000 1.158 15 A CA 1.205 53.222 52.037 -0.033 0.000 0.724 15 A CB -1.397 17.580 19.000 -0.039 0.000 0.826 15 A HN 0.142 nan 8.150 nan 0.000 0.463 16 T N 0.545 115.105 114.554 0.010 0.000 2.803 16 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 16 T C 1.786 176.527 174.700 0.068 0.000 1.052 16 T CA 1.333 63.461 62.100 0.045 0.000 1.136 16 T CB -0.400 68.511 68.868 0.073 0.000 0.864 16 T HN 0.444 nan 8.240 nan 0.000 0.467 17 L N 0.742 122.020 121.223 0.091 0.000 1.961 17 L HA -0.185 4.154 4.340 -0.000 0.000 0.210 17 L C 2.616 179.533 176.870 0.078 0.000 1.072 17 L CA 1.737 56.641 54.840 0.107 0.000 0.749 17 L CB -0.924 41.215 42.059 0.132 0.000 0.889 17 L HN 0.222 nan 8.230 nan 0.000 0.432 18 T N -0.212 114.379 114.554 0.061 0.000 2.635 18 T HA -0.278 4.072 4.350 -0.000 0.000 0.267 18 T C 1.589 176.313 174.700 0.040 0.000 1.040 18 T CA 2.007 64.135 62.100 0.047 0.000 1.156 18 T CB -0.477 68.409 68.868 0.031 0.000 0.863 18 T HN 0.459 nan 8.240 nan 0.000 0.430 19 E N 0.408 120.628 120.200 0.032 0.000 2.187 19 E HA -0.167 4.183 4.350 -0.000 0.000 0.199 19 E C 2.030 178.650 176.600 0.032 0.000 1.004 19 E CA 0.890 57.305 56.400 0.025 0.000 0.813 19 E CB -0.242 29.470 29.700 0.021 0.000 0.736 19 E HN 0.255 nan 8.360 nan 0.000 0.468 20 L N 0.913 122.164 121.223 0.046 0.000 2.209 20 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 20 L C 2.033 178.942 176.870 0.064 0.000 1.094 20 L CA 1.595 56.468 54.840 0.054 0.000 0.790 20 L CB -0.089 42.004 42.059 0.056 0.000 0.932 20 L HN -0.163 nan 8.230 nan 0.000 0.447 21 K N -0.602 119.836 120.400 0.063 0.000 2.103 21 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 21 K C 1.573 178.206 176.600 0.055 0.000 1.052 21 K CA 1.483 57.810 56.287 0.065 0.000 0.945 21 K CB -0.013 32.527 32.500 0.066 0.000 0.722 21 K HN 0.383 nan 8.250 nan 0.000 0.443 22 D N 0.663 121.087 120.400 0.039 0.000 2.097 22 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 22 D C 1.605 177.914 176.300 0.014 0.000 0.989 22 D CA 1.368 55.382 54.000 0.024 0.000 0.827 22 D CB -0.204 40.603 40.800 0.012 0.000 0.966 22 D HN 0.313 nan 8.370 nan 0.000 0.456 23 A N -0.194 122.632 122.820 0.010 0.000 2.259 23 A HA -0.037 4.283 4.320 -0.000 0.000 0.212 23 A C 1.668 179.282 177.584 0.049 0.000 1.178 23 A CA 0.858 52.873 52.037 -0.037 0.000 0.734 23 A CB -0.191 18.782 19.000 -0.045 0.000 0.774 23 A HN 0.133 nan 8.150 nan 0.000 0.481 24 L N -1.901 119.381 121.223 0.098 0.000 2.854 24 L HA 0.051 4.391 4.340 -0.000 0.000 0.249 24 L C 2.320 179.239 176.870 0.083 0.000 1.091 24 L CA 1.282 56.207 54.840 0.142 0.000 0.935 24 L CB -0.390 41.746 42.059 0.128 0.000 1.367 24 L HN 0.331 nan 8.230 nan 0.000 0.524 25 S N -0.005 115.729 115.700 0.057 0.000 2.461 25 S HA -0.232 4.238 4.470 -0.000 0.000 0.249 25 S C 1.650 176.273 174.600 0.039 0.000 1.012 25 S CA 1.773 60.000 58.200 0.044 0.000 0.982 25 S CB -0.628 62.593 63.200 0.034 0.000 0.764 25 S HN 0.445 nan 8.310 nan 0.000 0.506 26 N N 1.762 120.487 118.700 0.041 0.000 2.216 26 N HA 0.084 4.824 4.740 -0.000 0.000 0.183 26 N C 1.563 177.099 175.510 0.043 0.000 1.017 26 N CA 1.421 54.492 53.050 0.035 0.000 0.861 26 N CB -0.528 37.977 38.487 0.031 0.000 0.986 26 N HN 0.495 nan 8.380 nan 0.000 0.428 27 S N 0.278 116.013 115.700 0.059 0.000 2.562 27 S HA 0.189 4.659 4.470 -0.000 0.000 0.221 27 S C 0.729 175.354 174.600 0.042 0.000 0.975 27 S CA -0.114 58.118 58.200 0.053 0.000 0.918 27 S CB 0.014 63.253 63.200 0.064 0.000 0.772 27 S HN 0.252 nan 8.310 nan 0.000 0.531 28 I N 3.054 123.649 120.570 0.043 0.000 2.705 28 I HA -0.020 4.150 4.170 -0.000 0.000 0.291 28 I C 1.078 177.215 176.117 0.033 0.000 1.146 28 I CA 0.056 61.380 61.300 0.040 0.000 1.383 28 I CB 0.141 38.166 38.000 0.042 0.000 1.454 28 I HN 0.246 nan 8.210 nan 0.000 0.581 29 L N 3.960 125.202 121.223 0.030 0.000 2.141 29 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 29 L C 1.089 177.975 176.870 0.027 0.000 1.094 29 L CA 0.892 55.748 54.840 0.026 0.000 0.763 29 L CB -0.347 41.726 42.059 0.023 0.000 0.908 29 L HN 0.688 nan 8.230 nan 0.000 0.437 30 S N -2.674 113.046 115.700 0.032 0.000 2.688 30 S HA 0.436 4.906 4.470 -0.000 0.000 0.266 30 S C -0.995 173.631 174.600 0.043 0.000 1.061 30 S CA -0.777 57.444 58.200 0.035 0.000 0.844 30 S CB 0.623 63.842 63.200 0.032 0.000 1.103 30 S HN -0.188 nan 8.310 nan 0.000 0.471 31 V N 1.535 121.477 119.914 0.047 0.000 3.240 31 V HA 0.829 4.949 4.120 -0.000 0.000 0.306 31 V C 0.342 176.473 176.094 0.063 0.000 1.227 31 V CA -0.700 61.635 62.300 0.059 0.000 1.047 31 V CB 1.832 33.692 31.823 0.061 0.000 1.203 31 V HN 1.000 nan 8.190 nan 0.000 0.471 32 R N -1.138 119.408 120.500 0.077 0.000 3.217 32 R HA 0.292 4.632 4.340 -0.000 0.000 0.261 32 R C -1.641 174.718 176.300 0.099 0.000 1.028 32 R CA -1.024 55.128 56.100 0.087 0.000 0.895 32 R CB 0.561 30.915 30.300 0.091 0.000 1.487 32 R HN 0.708 nan 8.270 nan 0.000 0.419 33 D N 3.761 124.230 120.400 0.114 0.000 2.455 33 D HA 0.087 4.727 4.640 -0.000 0.000 0.241 33 D C -2.029 174.334 176.300 0.104 0.000 1.138 33 D CA -0.444 53.617 54.000 0.102 0.000 0.877 33 D CB 0.546 41.419 40.800 0.121 0.000 1.187 33 D HN 0.136 nan 8.370 nan 0.000 0.451 34 P HA 0.079 nan 4.420 nan 0.000 0.282 34 P C -0.020 177.358 177.300 0.131 0.000 1.262 34 P CA -0.563 62.617 63.100 0.134 0.000 0.773 34 P CB 0.467 32.202 31.700 0.059 0.000 0.879 35 W N 3.089 124.320 121.300 -0.115 0.000 2.568 35 W HA 0.661 5.321 4.660 -0.000 0.000 0.396 35 W C -0.574 175.890 176.519 -0.092 0.000 1.554 35 W CA -0.924 56.298 57.345 -0.205 0.000 1.605 35 W CB -0.320 28.872 29.460 -0.447 0.000 1.543 35 W HN 0.501 nan 8.180 nan 0.000 0.692 36 S N 0.094 115.737 115.700 -0.095 0.000 2.688 36 S HA 0.828 5.298 4.470 -0.000 0.000 0.275 36 S C -1.356 173.162 174.600 -0.137 0.000 1.175 36 S CA -0.885 57.145 58.200 -0.283 0.000 0.818 36 S CB 2.354 65.528 63.200 -0.043 0.000 1.157 36 S HN 0.875 nan 8.310 nan 0.000 0.482 37 I N -0.319 120.111 120.570 -0.234 0.000 3.021 37 I HA 0.506 4.676 4.170 -0.000 0.000 0.305 37 I C -2.305 173.650 176.117 -0.270 0.000 1.434 37 I CA -0.535 60.624 61.300 -0.234 0.000 0.969 37 I CB 2.174 40.103 38.000 -0.118 0.000 1.328 37 I HN 0.814 nan 8.210 nan 0.000 0.486 38 D N 4.619 124.801 120.400 -0.362 0.000 2.736 38 D HA 0.349 4.989 4.640 -0.000 0.000 0.243 38 D C -1.602 174.501 176.300 -0.328 0.000 1.304 38 D CA 0.045 53.889 54.000 -0.260 0.000 0.934 38 D CB 2.083 42.727 40.800 -0.260 0.000 1.382 38 D HN 0.163 nan 8.370 nan 0.000 0.571 39 F N 1.872 121.694 119.950 -0.214 0.000 2.388 39 F HA 0.399 4.926 4.527 -0.000 0.000 0.358 39 F C 0.778 176.508 175.800 -0.118 0.000 1.122 39 F CA -0.393 57.498 58.000 -0.180 0.000 1.056 39 F CB 1.282 40.170 39.000 -0.187 0.000 1.155 39 F HN -0.067 nan 8.300 nan 0.000 0.461 40 R N 1.645 122.171 120.500 0.043 0.000 2.778 40 R HA 0.690 5.030 4.340 -0.000 0.000 0.277 40 R C -1.061 175.251 176.300 0.021 0.000 0.977 40 R CA -0.907 55.165 56.100 -0.047 0.000 0.950 40 R CB 2.270 32.475 30.300 -0.159 0.000 1.165 40 R HN 0.466 nan 8.270 nan 0.000 0.474 41 T N 2.080 116.552 114.554 -0.137 0.000 2.812 41 T HA 0.407 4.757 4.350 -0.000 0.000 0.282 41 T C -1.279 173.260 174.700 -0.268 0.000 0.990 41 T CA -0.562 61.491 62.100 -0.078 0.000 0.960 41 T CB 0.663 69.560 68.868 0.049 0.000 0.948 41 T HN 0.296 nan 8.240 nan 0.000 0.438 42 Y N 1.549 121.818 120.300 -0.053 0.000 2.393 42 Y HA 0.601 5.151 4.550 -0.000 0.000 0.341 42 Y C 0.515 176.544 175.900 0.215 0.000 0.988 42 Y CA -1.059 57.107 58.100 0.111 0.000 1.078 42 Y CB 1.658 40.181 38.460 0.104 0.000 1.203 42 Y HN 0.407 nan 8.280 nan 0.000 0.453 43 R N 2.323 123.034 120.500 0.352 0.000 2.494 43 R HA 0.537 4.877 4.340 -0.000 0.000 0.305 43 R C -1.232 175.060 176.300 -0.013 0.000 0.959 43 R CA -0.630 55.563 56.100 0.155 0.000 0.864 43 R CB 1.090 31.422 30.300 0.054 0.000 1.159 43 R HN 0.877 nan 8.270 nan 0.000 0.446 44 C N 3.118 122.220 119.300 -0.329 0.000 2.566 44 C HA 0.190 4.650 4.460 -0.000 0.000 0.393 44 C C 0.893 175.653 174.990 -0.383 0.000 1.309 44 C CA -0.106 58.459 59.018 -0.754 0.000 1.801 44 C CB -0.046 27.181 27.740 -0.855 0.000 2.493 44 C HN 0.874 nan 8.230 nan 0.000 0.575 45 S N 5.147 120.637 115.700 -0.350 0.000 2.768 45 S HA 0.245 4.715 4.470 -0.000 0.000 0.246 45 S C 0.112 174.605 174.600 -0.178 0.000 1.006 45 S CA -0.091 57.994 58.200 -0.192 0.000 1.075 45 S CB -0.693 62.432 63.200 -0.126 0.000 0.786 45 S HN 0.656 nan 8.310 nan 0.000 0.468 56 L N 2.068 123.377 121.223 0.144 0.000 2.341 56 L HA 0.613 4.953 4.340 -0.000 0.000 0.278 56 L C -0.727 176.105 176.870 -0.063 0.000 1.005 56 L CA -0.694 54.186 54.840 0.066 0.000 0.818 56 L CB 1.897 43.927 42.059 -0.049 0.000 1.259 56 L HN 0.081 nan 8.230 nan 0.000 0.418 57 M N 3.140 122.655 119.600 -0.141 0.000 2.327 57 M HA 0.501 4.981 4.480 -0.000 0.000 0.298 57 M C -1.878 174.191 176.300 -0.385 0.000 1.065 57 M CA -0.400 54.725 55.300 -0.292 0.000 0.916 57 M CB 2.032 34.381 32.600 -0.417 0.000 1.630 57 M HN 0.360 nan 8.290 nan 0.000 0.442 58 Y N 1.401 121.762 120.300 0.103 0.000 2.387 58 Y HA 0.529 5.079 4.550 -0.000 0.000 0.330 58 Y C 0.282 176.205 175.900 0.037 0.000 1.133 58 Y CA -0.627 57.538 58.100 0.108 0.000 1.152 58 Y CB 1.913 40.444 38.460 0.120 0.000 1.215 58 Y HN 0.665 nan 8.280 nan 0.000 0.466 59 S N 3.370 119.165 115.700 0.159 0.000 2.406 59 S HA 0.477 4.947 4.470 -0.000 0.000 0.224 59 S C -1.202 173.271 174.600 -0.213 0.000 1.426 59 S CA -0.624 57.583 58.200 0.011 0.000 1.179 59 S CB -0.861 62.428 63.200 0.149 0.000 1.042 59 S HN 0.483 nan 8.310 nan 0.000 0.479 60 I N 4.415 124.762 120.570 -0.370 0.000 2.308 60 I HA 0.248 4.418 4.170 -0.000 0.000 0.293 60 I C 0.709 176.405 176.117 -0.701 0.000 1.078 60 I CA 0.344 61.153 61.300 -0.818 0.000 1.292 60 I CB 0.878 38.311 38.000 -0.945 0.000 1.423 60 I HN 0.374 nan 8.210 nan 0.000 0.493 61 T N 6.524 120.672 114.554 -0.677 0.000 2.799 61 T HA 0.545 4.895 4.350 -0.000 0.000 0.286 61 T C -0.286 174.058 174.700 -0.594 0.000 0.973 61 T CA -0.169 61.650 62.100 -0.469 0.000 1.035 61 T CB 0.362 69.034 68.868 -0.327 0.000 0.932 61 T HN 0.050 nan 8.240 nan 0.000 0.469 62 F N 1.325 121.229 119.950 -0.078 0.000 2.470 62 F HA 0.396 4.923 4.527 -0.000 0.000 0.329 62 F C 1.071 177.038 175.800 0.277 0.000 1.072 62 F CA -0.794 57.280 58.000 0.124 0.000 0.989 62 F CB 1.321 40.412 39.000 0.152 0.000 1.193 62 F HN 0.645 nan 8.300 nan 0.000 0.481 63 H N 0.861 120.238 119.070 0.511 0.000 2.380 63 H HA 0.255 4.811 4.556 -0.000 0.000 0.231 63 H C -1.240 174.170 175.328 0.136 0.000 1.415 63 H CA -0.621 55.581 56.048 0.255 0.000 1.433 63 H CB 0.090 29.913 29.762 0.102 0.000 1.544 63 H HN 0.539 nan 8.280 nan 0.000 0.503 64 H N 2.194 121.386 119.070 0.204 0.000 2.645 64 H HA 0.160 4.716 4.556 -0.000 0.000 0.257 64 H C -0.068 175.233 175.328 -0.045 0.000 1.269 64 H CA -0.655 55.373 56.048 -0.033 0.000 1.409 64 H CB -0.168 29.574 29.762 -0.033 0.000 1.434 64 H HN 0.615 nan 8.280 nan 0.000 0.505 65 H N 0.523 119.690 119.070 0.162 0.000 2.992 65 H HA -0.133 4.423 4.556 -0.000 0.000 0.266 65 H C 0.634 176.008 175.328 0.078 0.000 1.200 65 H CA 1.081 57.184 56.048 0.091 0.000 1.135 65 H CB -1.328 28.482 29.762 0.080 0.000 1.282 65 H HN 0.926 nan 8.280 nan 0.000 0.351 66 G N -0.396 108.507 108.800 0.171 0.000 2.358 66 G HA2 0.333 4.293 3.960 -0.000 0.000 0.303 66 G HA3 0.333 4.293 3.960 -0.000 0.000 0.303 66 G C -1.107 173.905 174.900 0.186 0.000 1.537 66 G CA -1.086 44.095 45.100 0.136 0.000 0.928 66 G HN 0.161 nan 8.290 nan 0.000 0.656 67 R N 0.923 121.516 120.500 0.156 0.000 2.196 67 R HA 0.439 4.779 4.340 -0.000 0.000 0.340 67 R C -0.228 176.175 176.300 0.171 0.000 1.043 67 R CA -0.175 56.059 56.100 0.223 0.000 0.883 67 R CB 1.077 31.483 30.300 0.177 0.000 1.078 67 R HN 0.500 nan 8.270 nan 0.000 0.462 68 Q N 1.550 121.472 119.800 0.203 0.000 2.321 68 Q HA 0.316 4.656 4.340 -0.000 0.000 0.270 68 Q C -1.069 175.021 176.000 0.150 0.000 1.032 68 Q CA -0.500 55.395 55.803 0.153 0.000 0.784 68 Q CB 2.921 31.747 28.738 0.146 0.000 1.264 68 Q HN 0.440 nan 8.270 nan 0.000 0.448 69 T N 1.750 116.349 114.554 0.075 0.000 2.824 69 T HA 0.513 4.863 4.350 -0.000 0.000 0.282 69 T C -0.444 174.263 174.700 0.011 0.000 0.993 69 T CA -0.452 61.654 62.100 0.010 0.000 0.967 69 T CB 1.414 70.264 68.868 -0.030 0.000 0.960 69 T HN 0.236 nan 8.240 nan 0.000 0.441 70 V N 3.470 123.381 119.914 -0.004 0.000 2.732 70 V HA 0.579 4.699 4.120 -0.000 0.000 0.310 70 V C -0.767 175.311 176.094 -0.026 0.000 1.053 70 V CA -0.935 61.374 62.300 0.015 0.000 0.957 70 V CB 1.824 33.700 31.823 0.089 0.000 1.018 70 V HN 0.612 nan 8.190 nan 0.000 0.452 71 L N 4.523 125.736 121.223 -0.017 0.000 2.353 71 L HA 0.496 4.836 4.340 -0.000 0.000 0.270 71 L C -0.441 176.442 176.870 0.022 0.000 1.003 71 L CA 0.041 54.860 54.840 -0.036 0.000 0.862 71 L CB 1.221 43.211 42.059 -0.116 0.000 1.221 71 L HN 0.378 nan 8.230 nan 0.000 0.430 72 I N 3.542 124.174 120.570 0.105 0.000 2.428 72 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 72 I C 0.106 176.344 176.117 0.201 0.000 1.019 72 I CA -0.383 61.032 61.300 0.192 0.000 1.351 72 I CB 1.125 39.307 38.000 0.303 0.000 1.412 72 I HN 0.566 nan 8.210 nan 0.000 0.513 73 K N 5.371 125.872 120.400 0.169 0.000 2.578 73 K HA 0.116 4.436 4.320 -0.000 0.000 0.263 73 K C -1.279 175.403 176.600 0.136 0.000 0.973 73 K CA -0.431 55.944 56.287 0.147 0.000 0.909 73 K CB 0.972 33.500 32.500 0.047 0.000 1.326 73 K HN 0.614 nan 8.250 nan 0.000 0.440 74 D N 3.353 123.853 120.400 0.166 0.000 2.689 74 D HA -0.183 4.457 4.640 -0.000 0.000 0.237 74 D C -0.612 175.745 176.300 0.097 0.000 1.148 74 D CA 1.509 55.587 54.000 0.130 0.000 0.656 74 D CB -0.894 39.963 40.800 0.096 0.000 1.050 74 D HN 0.891 nan 8.370 nan 0.000 0.426 75 N N -1.330 117.446 118.700 0.126 0.000 2.693 75 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 75 N C -1.099 174.377 175.510 -0.056 0.000 1.119 75 N CA 1.598 54.640 53.050 -0.014 0.000 0.717 75 N CB -0.720 37.732 38.487 -0.058 0.000 1.071 75 N HN 0.287 nan 8.380 nan 0.000 0.555 76 S N -0.662 115.045 115.700 0.012 0.000 2.756 76 S HA 0.759 5.229 4.470 -0.000 0.000 0.303 76 S C -0.007 174.604 174.600 0.018 0.000 1.135 76 S CA -0.384 57.815 58.200 -0.001 0.000 1.066 76 S CB 1.725 64.930 63.200 0.009 0.000 1.008 76 S HN 0.453 nan 8.310 nan 0.000 0.482 77 A N 3.388 126.213 122.820 0.008 0.000 2.282 77 A HA 0.893 5.213 4.320 -0.000 0.000 0.319 77 A C -0.383 177.203 177.584 0.004 0.000 1.121 77 A CA -0.679 51.373 52.037 0.025 0.000 0.836 77 A CB 0.879 19.906 19.000 0.044 0.000 1.146 77 A HN 0.829 nan 8.150 nan 0.000 0.494 78 M N 2.827 122.427 119.600 -0.000 0.000 2.122 78 M HA 0.410 4.890 4.480 -0.000 0.000 0.269 78 M C -1.818 174.476 176.300 -0.010 0.000 0.954 78 M CA -0.397 54.894 55.300 -0.015 0.000 0.998 78 M CB 1.267 33.843 32.600 -0.038 0.000 1.755 78 M HN 0.403 nan 8.290 nan 0.000 0.459 79 V N 3.855 123.770 119.914 0.000 0.000 2.583 79 V HA 0.613 4.733 4.120 -0.000 0.000 0.287 79 V C 0.473 176.567 176.094 0.000 0.000 1.051 79 V CA -0.037 62.269 62.300 0.010 0.000 1.010 79 V CB 1.151 32.983 31.823 0.014 0.000 0.988 79 V HN 0.917 nan 8.190 nan 0.000 0.478 80 T N 0.670 115.227 114.554 0.005 0.000 2.865 80 T HA 0.797 5.147 4.350 -0.000 0.000 0.294 80 T C -0.548 174.163 174.700 0.017 0.000 1.119 80 T CA -0.553 61.547 62.100 -0.001 0.000 1.007 80 T CB 2.250 71.106 68.868 -0.020 0.000 1.225 80 T HN 0.804 nan 8.240 nan 0.000 0.515 81 T N -1.419 113.145 114.554 0.017 0.000 2.718 81 T HA 0.666 5.016 4.350 -0.000 0.000 0.306 81 T C -0.819 173.898 174.700 0.028 0.000 1.485 81 T CA 0.074 62.193 62.100 0.033 0.000 0.997 81 T CB 1.103 69.993 68.868 0.038 0.000 1.504 81 T HN 1.451 nan 8.240 nan 0.000 0.497 82 A N 0.621 123.463 122.820 0.038 0.000 2.671 82 A HA 0.761 5.081 4.320 -0.000 0.000 0.265 82 A C 0.640 178.245 177.584 0.034 0.000 1.148 82 A CA 0.526 52.582 52.037 0.032 0.000 0.977 82 A CB -0.041 18.979 19.000 0.033 0.000 1.242 82 A HN 1.250 nan 8.150 nan 0.000 0.591 83 A N 0.468 123.313 122.820 0.041 0.000 2.354 83 A HA 0.613 4.933 4.320 -0.000 0.000 0.281 83 A C 1.499 179.101 177.584 0.030 0.000 1.174 83 A CA 0.357 52.418 52.037 0.040 0.000 0.828 83 A CB 0.188 19.219 19.000 0.053 0.000 1.099 83 A HN 1.337 nan 8.150 nan 0.000 0.516 84 A N 3.358 126.193 122.820 0.025 0.000 1.903 84 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 84 A C 2.268 179.864 177.584 0.020 0.000 1.191 84 A CA 2.410 54.460 52.037 0.021 0.000 0.638 84 A CB -0.948 18.063 19.000 0.018 0.000 0.823 84 A HN 1.839 nan 8.150 nan 0.000 0.451 85 A N -1.195 121.638 122.820 0.021 0.000 2.259 85 A HA -0.091 4.229 4.320 -0.000 0.000 0.212 85 A C 1.407 179.001 177.584 0.017 0.000 1.178 85 A CA 1.636 53.684 52.037 0.017 0.000 0.734 85 A CB -0.349 18.662 19.000 0.018 0.000 0.774 85 A HN 0.535 nan 8.150 nan 0.000 0.481 86 D N -0.761 119.651 120.400 0.020 0.000 2.423 86 D HA 0.167 4.807 4.640 -0.000 0.000 0.208 86 D C 0.378 176.687 176.300 0.016 0.000 1.068 86 D CA -0.009 54.002 54.000 0.018 0.000 0.860 86 D CB 0.118 40.931 40.800 0.023 0.000 0.992 86 D HN 0.446 nan 8.370 nan 0.000 0.504 87 I N 3.295 123.876 120.570 0.018 0.000 2.587 87 I HA 0.053 4.223 4.170 -0.000 0.000 0.284 87 I C -2.105 174.024 176.117 0.019 0.000 1.134 87 I CA -1.369 59.941 61.300 0.018 0.000 1.410 87 I CB 0.015 38.027 38.000 0.019 0.000 1.392 87 I HN -0.377 nan 8.210 nan 0.000 0.545 88 P HA 0.056 nan 4.420 nan 0.000 0.264 88 P C -1.968 175.352 177.300 0.033 0.000 1.193 88 P CA -0.795 62.318 63.100 0.022 0.000 0.763 88 P CB 0.223 31.935 31.700 0.020 0.000 0.810 89 P HA -0.236 nan 4.420 nan 0.000 0.216 89 P C 1.197 178.549 177.300 0.087 0.000 1.150 89 P CA 1.714 64.843 63.100 0.048 0.000 0.843 89 P CB -0.136 31.579 31.700 0.025 0.000 0.787 90 A N -1.004 121.863 122.820 0.078 0.000 1.933 90 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 90 A C 1.994 179.656 177.584 0.131 0.000 1.175 90 A CA 1.391 53.504 52.037 0.127 0.000 0.628 90 A CB -1.562 17.489 19.000 0.085 0.000 0.814 90 A HN 0.082 nan 8.150 nan 0.000 0.444 91 L N -0.538 120.729 121.223 0.074 0.000 2.131 91 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 91 L C 2.473 179.367 176.870 0.039 0.000 1.092 91 L CA 1.199 56.066 54.840 0.045 0.000 0.759 91 L CB -0.529 41.546 42.059 0.027 0.000 0.903 91 L HN 0.221 nan 8.230 nan 0.000 0.435 92 V N -1.364 118.588 119.914 0.063 0.000 2.302 92 V HA -0.263 3.857 4.120 -0.000 0.000 0.243 92 V C 2.206 178.337 176.094 0.061 0.000 1.036 92 V CA 1.536 63.869 62.300 0.054 0.000 1.020 92 V CB -0.692 31.172 31.823 0.067 0.000 0.657 92 V HN 0.370 nan 8.190 nan 0.000 0.453 93 F N 3.419 123.368 119.950 -0.002 0.000 2.065 93 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 93 F C 2.346 178.145 175.800 -0.002 0.000 1.112 93 F CA 2.227 60.226 58.000 -0.002 0.000 1.212 93 F CB -0.631 38.367 39.000 -0.002 0.000 0.975 93 F HN 0.428 nan 8.300 nan 0.000 0.476 94 N N 0.176 118.732 118.700 -0.240 0.000 2.571 94 N HA 0.025 4.765 4.740 -0.000 0.000 0.189 94 N C 1.618 176.996 175.510 -0.221 0.000 1.154 94 N CA 1.214 54.073 53.050 -0.318 0.000 0.907 94 N CB -0.427 38.023 38.487 -0.061 0.000 0.977 94 N HN 0.578 nan 8.380 nan 0.000 0.449 95 G N -0.610 108.090 108.800 -0.166 0.000 2.205 95 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.261 95 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.261 95 G C 1.133 175.997 174.900 -0.060 0.000 0.980 95 G CA 0.609 45.643 45.100 -0.109 0.000 0.632 95 G HN 0.393 nan 8.290 nan 0.000 0.533 96 S N -0.305 115.368 115.700 -0.044 0.000 2.368 96 S HA -0.006 4.464 4.470 -0.000 0.000 0.226 96 S C 1.622 176.211 174.600 -0.018 0.000 1.044 96 S CA 1.784 59.970 58.200 -0.024 0.000 1.062 96 S CB -0.158 63.036 63.200 -0.010 0.000 0.931 96 S HN 1.458 nan 8.310 nan 0.000 0.440 97 S N 0.298 115.991 115.700 -0.012 0.000 2.608 97 S HA 0.326 4.796 4.470 -0.000 0.000 0.291 97 S C 1.116 175.710 174.600 -0.010 0.000 1.146 97 S CA -0.089 58.107 58.200 -0.007 0.000 1.043 97 S CB 1.580 64.782 63.200 0.003 0.000 1.037 97 S HN 0.423 nan 8.310 nan 0.000 0.520 98 T N 0.408 114.958 114.554 -0.007 0.000 3.113 98 T HA 0.308 4.658 4.350 -0.000 0.000 0.256 98 T C 1.497 176.197 174.700 -0.001 0.000 1.131 98 T CA 0.723 62.818 62.100 -0.008 0.000 1.074 98 T CB -0.543 68.321 68.868 -0.007 0.000 0.944 98 T HN 1.788 nan 8.240 nan 0.000 0.516 99 G N 0.492 109.294 108.800 0.004 0.000 2.179 99 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 99 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 99 G C 0.162 175.068 174.900 0.010 0.000 0.977 99 G CA -0.006 45.100 45.100 0.010 0.000 0.641 99 G HN 0.889 nan 8.290 nan 0.000 0.533 100 V N 2.730 122.648 119.914 0.007 0.000 2.383 100 V HA 0.404 4.524 4.120 -0.000 0.000 0.261 100 V C -1.118 174.980 176.094 0.007 0.000 0.987 100 V CA -0.781 61.523 62.300 0.007 0.000 0.853 100 V CB 1.206 33.033 31.823 0.006 0.000 1.095 100 V HN 0.383 nan 8.190 nan 0.000 0.461 101 P HA 0.639 nan 4.420 nan 0.000 0.279 101 P C -0.795 176.511 177.300 0.011 0.000 1.276 101 P CA -0.330 62.775 63.100 0.008 0.000 0.801 101 P CB 1.686 33.392 31.700 0.010 0.000 1.127 102 E N -1.565 118.641 120.200 0.010 0.000 2.449 102 E HA 0.400 4.750 4.350 -0.000 0.000 0.278 102 E C -0.868 175.740 176.600 0.013 0.000 0.992 102 E CA -1.100 55.308 56.400 0.014 0.000 0.807 102 E CB 0.772 30.479 29.700 0.011 0.000 1.350 102 E HN 0.246 nan 8.360 nan 0.000 0.462 103 S N 0.361 116.073 115.700 0.020 0.000 2.558 103 S HA -0.054 4.416 4.470 -0.000 0.000 0.291 103 S C 0.945 175.544 174.600 -0.003 0.000 1.306 103 S CA -0.286 57.925 58.200 0.018 0.000 1.056 103 S CB 0.228 63.446 63.200 0.030 0.000 0.836 103 S HN 0.595 nan 8.310 nan 0.000 0.504 104 I N 3.719 124.277 120.570 -0.020 0.000 2.315 104 I HA -0.077 4.093 4.170 -0.000 0.000 0.248 104 I C 1.690 177.768 176.117 -0.064 0.000 1.117 104 I CA 1.651 62.918 61.300 -0.055 0.000 1.404 104 I CB -0.572 37.380 38.000 -0.081 0.000 1.071 104 I HN 0.725 nan 8.210 nan 0.000 0.419 105 D N 0.079 120.465 120.400 -0.024 0.000 2.104 105 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 105 D C 2.092 178.416 176.300 0.041 0.000 0.994 105 D CA 2.159 56.181 54.000 0.036 0.000 0.830 105 D CB -0.531 40.321 40.800 0.088 0.000 0.959 105 D HN 0.344 nan 8.370 nan 0.000 0.452 106 T N 1.646 116.217 114.554 0.028 0.000 2.803 106 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 106 T C 1.995 176.704 174.700 0.014 0.000 1.052 106 T CA 0.488 62.605 62.100 0.028 0.000 1.136 106 T CB 0.002 68.883 68.868 0.022 0.000 0.864 106 T HN 0.119 nan 8.240 nan 0.000 0.467 107 I N 0.848 121.411 120.570 -0.012 0.000 2.252 107 I HA -0.048 4.122 4.170 -0.000 0.000 0.245 107 I C 2.320 178.418 176.117 -0.032 0.000 1.102 107 I CA 1.205 62.489 61.300 -0.025 0.000 1.385 107 I CB -1.153 36.818 38.000 -0.049 0.000 1.064 107 I HN 0.293 nan 8.210 nan 0.000 0.414 108 L N 0.672 121.852 121.223 -0.072 0.000 2.056 108 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 108 L C 2.611 179.508 176.870 0.046 0.000 1.078 108 L CA 1.663 56.445 54.840 -0.096 0.000 0.749 108 L CB -0.540 41.303 42.059 -0.360 0.000 0.901 108 L HN 0.317 nan 8.230 nan 0.000 0.433 109 S N -1.825 113.929 115.700 0.090 0.000 2.527 109 S HA -0.049 4.421 4.470 -0.000 0.000 0.222 109 S C 1.735 176.380 174.600 0.074 0.000 0.985 109 S CA 0.599 58.870 58.200 0.118 0.000 0.921 109 S CB -0.011 63.263 63.200 0.123 0.000 0.772 109 S HN 0.476 nan 8.310 nan 0.000 0.529 110 S N -0.103 115.627 115.700 0.050 0.000 2.559 110 S HA 0.401 4.871 4.470 -0.000 0.000 0.226 110 S C 1.136 175.754 174.600 0.031 0.000 1.030 110 S CA -0.617 57.605 58.200 0.037 0.000 0.956 110 S CB 0.224 63.441 63.200 0.028 0.000 0.900 110 S HN 0.278 nan 8.310 nan 0.000 0.510 111 K N 0.391 120.810 120.400 0.031 0.000 2.521 111 K HA 0.444 4.764 4.320 -0.000 0.000 0.213 111 K C -0.319 176.305 176.600 0.040 0.000 1.223 111 K CA 0.179 56.482 56.287 0.027 0.000 1.013 111 K CB 0.647 33.155 32.500 0.014 0.000 1.017 111 K HN 0.285 nan 8.250 nan 0.000 0.591 112 L N 0.731 121.990 121.223 0.060 0.000 3.358 112 L HA 0.260 4.600 4.340 -0.000 0.000 0.301 112 L C 1.248 178.200 176.870 0.136 0.000 1.276 112 L CA 0.242 55.144 54.840 0.103 0.000 1.028 112 L CB 0.975 43.113 42.059 0.132 0.000 1.421 112 L HN -0.179 nan 8.230 nan 0.000 0.604 113 S N 1.125 116.885 115.700 0.101 0.000 2.374 113 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 113 S C 1.797 176.441 174.600 0.074 0.000 1.037 113 S CA 1.908 60.170 58.200 0.103 0.000 1.024 113 S CB -0.376 62.867 63.200 0.072 0.000 0.861 113 S HN 0.737 nan 8.310 nan 0.000 0.456 114 N N 1.369 120.096 118.700 0.045 0.000 2.585 114 N HA -0.063 4.677 4.740 -0.000 0.000 0.188 114 N C 1.229 176.721 175.510 -0.031 0.000 1.102 114 N CA 0.932 53.987 53.050 0.009 0.000 0.920 114 N CB -0.257 38.234 38.487 0.006 0.000 0.963 114 N HN 0.485 nan 8.380 nan 0.000 0.447 115 I N -2.827 117.731 120.570 -0.020 0.000 4.338 115 I HA 0.239 4.409 4.170 -0.000 0.000 0.315 115 I C -0.318 175.530 176.117 -0.448 0.000 1.262 115 I CA -0.078 61.107 61.300 -0.192 0.000 1.298 115 I CB 0.266 38.218 38.000 -0.079 0.000 1.257 115 I HN -0.069 nan 8.210 nan 0.000 0.444 116 W N 1.255 122.561 121.300 0.010 0.000 3.022 116 W HA 0.652 5.312 4.660 -0.000 0.000 0.335 116 W C -0.602 175.996 176.519 0.132 0.000 1.133 116 W CA -0.479 56.900 57.345 0.056 0.000 1.219 116 W CB 1.533 30.978 29.460 -0.024 0.000 1.409 116 W HN -0.303 nan 8.180 nan 0.000 0.507 117 M N 2.736 122.566 119.600 0.384 0.000 2.263 117 M HA 0.308 4.788 4.480 -0.000 0.000 0.295 117 M C -0.539 175.879 176.300 0.198 0.000 1.028 117 M CA -0.674 54.779 55.300 0.254 0.000 0.921 117 M CB 1.934 34.601 32.600 0.112 0.000 1.601 117 M HN 0.562 nan 8.290 nan 0.000 0.440 118 Q N 3.795 123.633 119.800 0.063 0.000 2.244 118 Q HA 0.058 4.398 4.340 -0.000 0.000 0.278 118 Q C -0.055 175.867 176.000 -0.130 0.000 1.093 118 Q CA 0.652 56.295 55.803 -0.267 0.000 0.916 118 Q CB 0.606 29.197 28.738 -0.246 0.000 1.159 118 Q HN 0.791 nan 8.270 nan 0.000 0.384 119 R N 2.813 123.229 120.500 -0.141 0.000 2.577 119 R HA 0.178 4.518 4.340 -0.000 0.000 0.344 119 R C -0.716 175.549 176.300 -0.058 0.000 1.037 119 R CA 0.146 56.209 56.100 -0.061 0.000 1.102 119 R CB 0.561 30.849 30.300 -0.020 0.000 1.313 119 R HN 0.763 nan 8.270 nan 0.000 0.561 120 Q N -0.108 119.637 119.800 -0.091 0.000 2.959 120 Q HA 0.211 4.551 4.340 -0.000 0.000 0.288 120 Q C -2.283 173.673 176.000 -0.072 0.000 0.911 120 Q CA -0.686 55.084 55.803 -0.056 0.000 0.800 120 Q CB 1.080 29.805 28.738 -0.021 0.000 1.645 120 Q HN 0.165 nan 8.270 nan 0.000 0.454 121 L N 3.801 125.003 121.223 -0.035 0.000 2.673 121 L HA 0.473 4.813 4.340 -0.000 0.000 0.255 121 L C -1.565 175.306 176.870 0.003 0.000 1.015 121 L CA -0.276 54.548 54.840 -0.027 0.000 0.930 121 L CB 0.988 43.023 42.059 -0.040 0.000 1.185 121 L HN 0.632 nan 8.230 nan 0.000 0.457 122 I N 3.633 124.218 120.570 0.026 0.000 2.472 122 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 122 I C -0.083 176.059 176.117 0.043 0.000 1.016 122 I CA -0.269 61.044 61.300 0.021 0.000 1.348 122 I CB 1.298 39.273 38.000 -0.042 0.000 1.417 122 I HN 0.464 nan 8.210 nan 0.000 0.521 123 K N 3.653 124.080 120.400 0.046 0.000 2.427 123 K HA 0.566 4.886 4.320 -0.000 0.000 0.252 123 K C -0.374 176.240 176.600 0.023 0.000 0.931 123 K CA -0.649 55.647 56.287 0.015 0.000 0.793 123 K CB 2.313 34.812 32.500 -0.002 0.000 1.211 123 K HN 0.808 nan 8.250 nan 0.000 0.426 124 G N 2.989 111.750 108.800 -0.065 0.000 4.160 124 G HA2 0.192 4.152 3.960 -0.000 0.000 0.341 124 G HA3 0.192 4.152 3.960 -0.000 0.000 0.341 124 G C -0.778 173.964 174.900 -0.263 0.000 1.510 124 G CA -0.453 44.571 45.100 -0.125 0.000 1.011 124 G HN 0.477 nan 8.290 nan 0.000 0.491 125 D N 1.031 121.311 120.400 -0.201 0.000 2.340 125 D HA 0.464 5.104 4.640 -0.000 0.000 0.251 125 D C 1.055 177.221 176.300 -0.223 0.000 1.080 125 D CA 0.403 54.280 54.000 -0.205 0.000 0.971 125 D CB 1.876 42.590 40.800 -0.142 0.000 1.137 125 D HN 0.727 nan 8.370 nan 0.000 0.475 126 A N 0.468 123.174 122.820 -0.190 0.000 2.791 126 A HA -0.085 4.235 4.320 -0.000 0.000 0.292 126 A C 1.069 178.547 177.584 -0.175 0.000 1.487 126 A CA 0.902 52.850 52.037 -0.148 0.000 0.760 126 A CB -1.976 16.955 19.000 -0.115 0.000 1.031 126 A HN 0.713 nan 8.150 nan 0.000 0.503 127 G N -1.131 107.463 108.800 -0.343 0.000 2.441 127 G HA2 0.453 4.413 3.960 -0.000 0.000 0.258 127 G HA3 0.453 4.413 3.960 -0.000 0.000 0.258 127 G C 0.087 174.971 174.900 -0.028 0.000 1.487 127 G CA 0.418 45.282 45.100 -0.393 0.000 1.058 127 G HN 0.850 nan 8.290 nan 0.000 0.552 128 E N -2.278 118.074 120.200 0.253 0.000 2.378 128 E HA 0.386 4.736 4.350 -0.000 0.000 0.283 128 E C -1.480 175.375 176.600 0.426 0.000 0.979 128 E CA -0.552 56.033 56.400 0.309 0.000 0.795 128 E CB 2.221 32.034 29.700 0.188 0.000 1.221 128 E HN 0.348 nan 8.360 nan 0.000 0.428 129 T N 2.391 117.104 114.554 0.265 0.000 2.856 129 T HA 0.670 5.020 4.350 -0.000 0.000 0.283 129 T C -0.679 174.086 174.700 0.108 0.000 1.008 129 T CA -0.599 61.591 62.100 0.151 0.000 0.997 129 T CB 0.670 69.588 68.868 0.083 0.000 0.992 129 T HN 0.221 nan 8.240 nan 0.000 0.454 130 L N 3.064 124.335 121.223 0.079 0.000 2.455 130 L HA 0.587 4.927 4.340 -0.000 0.000 0.264 130 L C -1.061 175.835 176.870 0.044 0.000 0.968 130 L CA -1.180 53.699 54.840 0.065 0.000 0.827 130 L CB 2.014 44.117 42.059 0.072 0.000 1.317 130 L HN 0.392 nan 8.230 nan 0.000 0.407 131 I N 3.824 124.418 120.570 0.039 0.000 2.377 131 I HA 0.550 4.720 4.170 -0.000 0.000 0.293 131 I C -0.038 176.096 176.117 0.027 0.000 0.987 131 I CA -0.273 61.044 61.300 0.029 0.000 1.185 131 I CB 1.575 39.591 38.000 0.028 0.000 1.341 131 I HN 0.478 nan 8.210 nan 0.000 0.455 132 L N 3.063 124.300 121.223 0.022 0.000 2.257 132 L HA 0.417 4.757 4.340 -0.000 0.000 0.257 132 L C -0.092 176.788 176.870 0.017 0.000 1.033 132 L CA -1.088 53.763 54.840 0.019 0.000 0.835 132 L CB 1.411 43.478 42.059 0.013 0.000 1.398 132 L HN 0.400 nan 8.230 nan 0.000 0.429 133 D N 1.238 121.647 120.400 0.014 0.000 2.422 133 D HA 0.213 4.853 4.640 -0.000 0.000 0.283 133 D C 0.937 177.247 176.300 0.016 0.000 1.428 133 D CA 1.335 55.343 54.000 0.013 0.000 1.117 133 D CB -0.166 40.641 40.800 0.011 0.000 1.120 133 D HN 0.741 nan 8.370 nan 0.000 0.543 134 G N 3.529 112.339 108.800 0.017 0.000 2.350 134 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.298 134 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.298 134 G C -0.105 174.816 174.900 0.036 0.000 1.037 134 G CA 0.447 45.560 45.100 0.021 0.000 1.074 134 G HN 0.694 nan 8.290 nan 0.000 0.511 135 L N -0.509 120.732 121.223 0.031 0.000 2.787 135 L HA 0.462 4.802 4.340 -0.000 0.000 0.260 135 L C -0.491 176.396 176.870 0.028 0.000 0.921 135 L CA -0.650 54.217 54.840 0.046 0.000 0.984 135 L CB 1.618 43.704 42.059 0.045 0.000 1.519 135 L HN 0.153 nan 8.230 nan 0.000 0.452 136 T N 3.466 118.035 114.554 0.025 0.000 2.794 136 T HA 0.601 4.951 4.350 -0.000 0.000 0.280 136 T C -0.599 174.107 174.700 0.011 0.000 0.987 136 T CA -0.425 61.680 62.100 0.008 0.000 0.993 136 T CB 1.591 70.449 68.868 -0.017 0.000 0.939 136 T HN 0.435 nan 8.240 nan 0.000 0.449 137 V N 1.953 121.877 119.914 0.018 0.000 2.443 137 V HA 0.674 4.794 4.120 -0.000 0.000 0.293 137 V C -0.484 175.648 176.094 0.063 0.000 1.021 137 V CA -1.085 61.236 62.300 0.034 0.000 0.848 137 V CB 1.221 33.067 31.823 0.039 0.000 0.998 137 V HN 0.747 nan 8.190 nan 0.000 0.424 138 R N 4.759 125.302 120.500 0.070 0.000 2.514 138 R HA 0.819 5.159 4.340 -0.000 0.000 0.301 138 R C -1.267 175.276 176.300 0.404 0.000 0.962 138 R CA -0.730 55.480 56.100 0.183 0.000 0.882 138 R CB 2.360 32.537 30.300 -0.205 0.000 1.143 138 R HN 0.750 nan 8.270 nan 0.000 0.452 139 L N 2.494 124.023 121.223 0.511 0.000 2.386 139 L HA 0.726 5.066 4.340 -0.000 0.000 0.271 139 L C -0.837 176.248 176.870 0.358 0.000 0.993 139 L CA -1.106 53.975 54.840 0.402 0.000 0.819 139 L CB 2.178 44.384 42.059 0.246 0.000 1.294 139 L HN 0.294 nan 8.230 nan 0.000 0.414 140 V N 2.254 122.326 119.914 0.265 0.000 2.969 140 V HA 0.445 4.565 4.120 -0.000 0.000 0.304 140 V C -1.322 174.869 176.094 0.162 0.000 1.192 140 V CA -0.579 61.758 62.300 0.062 0.000 0.962 140 V CB 2.754 34.391 31.823 -0.310 0.000 1.045 140 V HN 0.770 nan 8.190 nan 0.000 0.428 141 N N 5.466 124.293 118.700 0.211 0.000 2.414 141 N HA 0.456 5.196 4.740 -0.000 0.000 0.256 141 N C -0.621 175.145 175.510 0.427 0.000 1.029 141 N CA -0.109 53.193 53.050 0.421 0.000 0.948 141 N CB 1.500 40.432 38.487 0.742 0.000 1.102 141 N HN 0.600 nan 8.380 nan 0.000 0.496 142 L N 2.853 124.198 121.223 0.205 0.000 2.331 142 L HA 0.382 4.722 4.340 -0.000 0.000 0.278 142 L C -0.437 176.504 176.870 0.119 0.000 1.106 142 L CA -0.100 54.819 54.840 0.132 0.000 0.824 142 L CB 0.158 42.191 42.059 -0.042 0.000 1.142 142 L HN 0.276 nan 8.230 nan 0.000 0.443 143 F N 0.757 120.692 119.950 -0.024 0.000 2.540 143 F HA 0.471 4.998 4.527 0.000 0.000 0.317 143 F C 0.302 176.096 175.800 -0.011 0.000 1.104 143 F CA -0.431 57.579 58.000 0.016 0.000 0.913 143 F CB 2.211 41.247 39.000 0.060 0.000 1.170 143 F HN 0.347 nan 8.300 nan 0.000 0.450 144 S N -0.153 115.612 115.700 0.107 0.000 2.759 144 S HA 0.297 4.767 4.470 -0.000 0.000 0.310 144 S C 0.884 175.528 174.600 0.074 0.000 1.123 144 S CA -0.232 58.003 58.200 0.059 0.000 0.959 144 S CB 1.578 64.777 63.200 -0.002 0.000 1.172 144 S HN 0.657 nan 8.310 nan 0.000 0.539 145 S N 0.864 116.591 115.700 0.044 0.000 2.402 145 S HA -0.189 4.281 4.470 -0.000 0.000 0.233 145 S C 1.850 176.476 174.600 0.043 0.000 1.030 145 S CA 1.966 60.191 58.200 0.041 0.000 1.003 145 S CB -1.301 61.913 63.200 0.022 0.000 0.813 145 S HN 0.894 nan 8.310 nan 0.000 0.477 146 T N -1.717 112.856 114.554 0.030 0.000 2.942 146 T HA 0.481 4.831 4.350 -0.000 0.000 0.265 146 T C 1.182 175.903 174.700 0.035 0.000 1.062 146 T CA 0.672 62.786 62.100 0.024 0.000 1.139 146 T CB -0.632 68.240 68.868 0.006 0.000 0.883 146 T HN 1.347 nan 8.240 nan 0.000 0.468 147 G N 0.681 109.504 108.800 0.038 0.000 2.353 147 G HA2 0.224 4.184 3.960 -0.000 0.000 0.424 147 G HA3 0.224 4.184 3.960 -0.000 0.000 0.424 147 G C -0.850 173.983 174.900 -0.112 0.000 1.320 147 G CA -0.696 44.428 45.100 0.039 0.000 0.995 147 G HN 0.497 nan 8.290 nan 0.000 0.580 148 F N 0.967 120.576 119.950 -0.569 0.000 2.369 148 F HA 0.082 4.609 4.527 -0.000 0.000 0.425 148 F C 1.570 177.152 175.800 -0.363 0.000 0.929 148 F CA 1.888 59.370 58.000 -0.863 0.000 1.127 148 F CB 0.651 39.194 39.000 -0.762 0.000 0.883 148 F HN 0.645 nan 8.300 nan 0.000 0.528 149 K N 3.481 123.378 120.400 -0.837 0.000 2.380 149 K HA 0.441 4.761 4.320 -0.000 0.000 0.198 149 K C 0.533 176.797 176.600 -0.559 0.000 1.070 149 K CA 0.555 56.554 56.287 -0.479 0.000 1.040 149 K CB 0.219 32.605 32.500 -0.190 0.000 0.903 149 K HN 0.929 nan 8.250 nan 0.000 0.549 150 G N 0.658 108.709 108.800 -1.248 0.000 2.362 150 G HA2 0.132 4.092 3.960 -0.000 0.000 0.288 150 G HA3 0.132 4.092 3.960 -0.000 0.000 0.288 150 G C -2.477 172.185 174.900 -0.396 0.000 1.305 150 G CA -0.860 43.728 45.100 -0.854 0.000 0.910 150 G HN 0.045 nan 8.290 nan 0.000 0.518 151 L N 0.382 121.525 121.223 -0.133 0.000 2.305 151 L HA 0.815 5.155 4.340 -0.000 0.000 0.284 151 L C -0.365 176.663 176.870 0.264 0.000 1.013 151 L CA -0.772 54.151 54.840 0.138 0.000 0.819 151 L CB 1.209 43.354 42.059 0.143 0.000 1.227 151 L HN 0.609 nan 8.230 nan 0.000 0.417 152 L N 6.194 127.624 121.223 0.346 0.000 2.289 152 L HA 0.529 4.869 4.340 -0.000 0.000 0.285 152 L C -0.753 176.309 176.870 0.321 0.000 1.049 152 L CA -0.378 54.696 54.840 0.391 0.000 0.804 152 L CB 1.242 43.541 42.059 0.399 0.000 1.195 152 L HN 0.620 nan 8.230 nan 0.000 0.428 153 I N 3.990 124.704 120.570 0.240 0.000 2.410 153 I HA 0.305 4.475 4.170 -0.000 0.000 0.286 153 I C -0.348 175.833 176.117 0.108 0.000 1.009 153 I CA -0.427 60.974 61.300 0.170 0.000 1.111 153 I CB 1.869 39.911 38.000 0.070 0.000 1.262 153 I HN 0.566 nan 8.210 nan 0.000 0.443 154 E N 7.569 127.854 120.200 0.141 0.000 2.166 154 E HA 0.616 4.966 4.350 -0.000 0.000 0.275 154 E C -1.562 175.044 176.600 0.009 0.000 0.941 154 E CA -0.635 55.785 56.400 0.032 0.000 0.784 154 E CB 1.523 31.262 29.700 0.066 0.000 1.115 154 E HN 0.538 nan 8.360 nan 0.000 0.399 155 L N 4.206 125.432 121.223 0.005 0.000 2.376 155 L HA 0.423 4.763 4.340 -0.000 0.000 0.275 155 L C -0.514 176.411 176.870 0.091 0.000 0.987 155 L CA -0.655 54.217 54.840 0.054 0.000 0.828 155 L CB 1.826 43.928 42.059 0.070 0.000 1.249 155 L HN 0.471 nan 8.230 nan 0.000 0.409 156 Q N 2.470 122.299 119.800 0.048 0.000 2.337 156 Q HA 0.806 5.146 4.340 -0.000 0.000 0.270 156 Q C -0.911 175.095 176.000 0.011 0.000 1.043 156 Q CA -0.588 55.208 55.803 -0.011 0.000 0.794 156 Q CB 3.303 31.988 28.738 -0.089 0.000 1.281 156 Q HN 0.773 nan 8.270 nan 0.000 0.446 157 A N 1.606 124.388 122.820 -0.062 0.000 2.389 157 A HA 0.550 4.870 4.320 -0.000 0.000 0.293 157 A C -0.366 177.154 177.584 -0.105 0.000 1.186 157 A CA -0.455 51.562 52.037 -0.034 0.000 0.828 157 A CB 1.114 20.156 19.000 0.069 0.000 1.369 157 A HN 0.746 nan 8.150 nan 0.000 0.446 158 D N -0.420 119.943 120.400 -0.062 0.000 2.468 158 D HA 0.070 4.710 4.640 -0.000 0.000 0.243 158 D C -0.182 176.072 176.300 -0.077 0.000 0.994 158 D CA 0.703 54.663 54.000 -0.067 0.000 0.932 158 D CB 0.023 40.802 40.800 -0.035 0.000 1.078 158 D HN 0.553 nan 8.370 nan 0.000 0.473 159 E N 0.352 120.524 120.200 -0.046 0.000 2.318 159 E HA 0.474 4.824 4.350 -0.000 0.000 0.265 159 E C 0.219 176.786 176.600 -0.055 0.000 1.069 159 E CA -0.348 56.030 56.400 -0.037 0.000 0.893 159 E CB 1.489 31.187 29.700 -0.002 0.000 1.076 159 E HN 0.034 nan 8.360 nan 0.000 0.414 160 A N 0.816 123.609 122.820 -0.045 0.000 2.167 160 A HA 0.209 4.529 4.320 -0.000 0.000 0.208 160 A C 1.717 179.326 177.584 0.042 0.000 1.198 160 A CA 0.692 52.705 52.037 -0.039 0.000 0.863 160 A CB -0.099 18.861 19.000 -0.067 0.000 0.904 160 A HN 0.574 nan 8.150 nan 0.000 0.484 161 G N 0.486 109.306 108.800 0.032 0.000 2.598 161 G HA2 0.007 3.967 3.960 -0.000 0.000 0.215 161 G HA3 0.007 3.967 3.960 -0.000 0.000 0.215 161 G C 1.114 176.050 174.900 0.059 0.000 1.131 161 G CA 1.014 46.139 45.100 0.041 0.000 0.785 161 G HN 0.700 nan 8.290 nan 0.000 0.539 162 E N -0.858 119.392 120.200 0.084 0.000 2.330 162 E HA 0.185 4.535 4.350 -0.000 0.000 0.200 162 E C 1.678 178.358 176.600 0.133 0.000 0.922 162 E CA -0.713 55.738 56.400 0.085 0.000 0.935 162 E CB -0.127 29.615 29.700 0.070 0.000 0.917 162 E HN 0.112 nan 8.360 nan 0.000 0.491 163 F N 3.028 122.968 119.950 -0.018 0.000 2.174 163 F HA -0.407 4.120 4.527 -0.000 0.000 0.296 163 F C 1.845 177.633 175.800 -0.020 0.000 1.182 163 F CA 2.505 60.493 58.000 -0.021 0.000 1.265 163 F CB -0.767 38.221 39.000 -0.019 0.000 0.920 163 F HN -0.033 nan 8.300 nan 0.000 0.548 164 E N -1.243 118.974 120.200 0.030 0.000 2.240 164 E HA -0.327 4.023 4.350 -0.000 0.000 0.236 164 E C 1.478 177.994 176.600 -0.139 0.000 1.085 164 E CA 2.430 58.777 56.400 -0.088 0.000 0.979 164 E CB -1.099 28.604 29.700 0.005 0.000 0.845 164 E HN 0.425 nan 8.360 nan 0.000 0.483 165 T N 0.991 115.503 114.554 -0.070 0.000 3.565 165 T HA 0.072 4.422 4.350 -0.000 0.000 0.248 165 T C 0.722 175.368 174.700 -0.091 0.000 1.033 165 T CA 0.225 62.285 62.100 -0.068 0.000 0.952 165 T CB 0.100 68.951 68.868 -0.028 0.000 1.072 165 T HN 0.087 nan 8.240 nan 0.000 0.609 166 K N 0.810 121.110 120.400 -0.166 0.000 2.418 166 K HA 0.290 4.610 4.320 -0.000 0.000 0.208 166 K C 2.161 178.623 176.600 -0.230 0.000 1.261 166 K CA 0.312 56.496 56.287 -0.172 0.000 0.874 166 K CB -0.270 32.137 32.500 -0.155 0.000 1.451 166 K HN 0.438 nan 8.250 nan 0.000 0.466 167 I N -0.284 120.078 120.570 -0.347 0.000 2.454 167 I HA -0.052 4.118 4.170 -0.000 0.000 0.254 167 I C 2.185 178.174 176.117 -0.213 0.000 1.156 167 I CA 1.365 62.485 61.300 -0.301 0.000 1.433 167 I CB -0.600 37.180 38.000 -0.366 0.000 1.082 167 I HN -0.104 nan 8.210 nan 0.000 0.432 168 A N 1.803 124.513 122.820 -0.182 0.000 2.084 168 A HA -0.089 4.231 4.320 -0.000 0.000 0.221 168 A C 2.328 179.839 177.584 -0.122 0.000 1.161 168 A CA 1.890 53.854 52.037 -0.121 0.000 0.653 168 A CB -1.412 17.533 19.000 -0.091 0.000 0.802 168 A HN 0.612 nan 8.150 nan 0.000 0.457 169 G N -0.895 107.806 108.800 -0.165 0.000 2.492 169 G HA2 0.083 4.043 3.960 -0.000 0.000 0.214 169 G HA3 0.083 4.043 3.960 -0.000 0.000 0.214 169 G C 1.312 176.001 174.900 -0.352 0.000 1.147 169 G CA 0.686 45.653 45.100 -0.222 0.000 0.809 169 G HN 0.349 nan 8.290 nan 0.000 0.533 170 I N 1.226 121.633 120.570 -0.271 0.000 2.333 170 I HA -0.014 4.156 4.170 -0.000 0.000 0.246 170 I C 2.384 178.389 176.117 -0.188 0.000 1.106 170 I CA 0.945 62.096 61.300 -0.247 0.000 1.411 170 I CB -0.905 36.983 38.000 -0.187 0.000 1.082 170 I HN 0.291 nan 8.210 nan 0.000 0.420 171 E N 0.599 120.697 120.200 -0.170 0.000 2.347 171 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 171 E C 2.214 178.779 176.600 -0.058 0.000 1.008 171 E CA 0.760 57.069 56.400 -0.151 0.000 0.852 171 E CB -0.146 29.485 29.700 -0.115 0.000 0.783 171 E HN 0.529 nan 8.360 nan 0.000 0.505 172 G N 0.501 109.272 108.800 -0.048 0.000 2.402 172 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 172 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 172 G C 1.088 176.096 174.900 0.179 0.000 1.162 172 G CA 0.470 45.602 45.100 0.053 0.000 0.777 172 G HN 0.387 nan 8.290 nan 0.000 0.539 173 H N -0.837 118.211 119.070 -0.037 0.000 2.533 173 H HA 0.196 4.752 4.556 -0.000 0.000 0.271 173 H C 1.772 177.077 175.328 -0.038 0.000 1.000 173 H CA -0.508 55.524 56.048 -0.028 0.000 1.149 173 H CB 0.545 30.292 29.762 -0.025 0.000 1.375 173 H HN 0.213 nan 8.280 nan 0.000 0.582 174 L N 0.409 121.660 121.223 0.046 0.000 2.509 174 L HA 0.156 4.496 4.340 -0.000 0.000 0.222 174 L C 1.972 178.872 176.870 0.050 0.000 1.123 174 L CA 0.629 55.439 54.840 -0.049 0.000 0.856 174 L CB -0.106 41.785 42.059 -0.279 0.000 0.985 174 L HN 0.176 nan 8.230 nan 0.000 0.456 175 A N -1.174 121.695 122.820 0.082 0.000 1.909 175 A HA -0.039 4.281 4.320 -0.000 0.000 0.209 175 A C 2.111 179.729 177.584 0.058 0.000 1.247 175 A CA 0.624 52.718 52.037 0.095 0.000 0.660 175 A CB -0.560 18.493 19.000 0.088 0.000 0.910 175 A HN 0.385 nan 8.150 nan 0.000 0.465 176 E N 0.642 120.867 120.200 0.042 0.000 2.301 176 E HA -0.215 4.135 4.350 -0.000 0.000 0.202 176 E C 1.427 178.029 176.600 0.003 0.000 1.017 176 E CA 1.585 57.987 56.400 0.005 0.000 0.831 176 E CB -0.349 29.325 29.700 -0.043 0.000 0.742 176 E HN 0.789 nan 8.360 nan 0.000 0.491 177 I N -2.809 117.774 120.570 0.022 0.000 3.875 177 I HA 0.262 4.432 4.170 -0.000 0.000 0.329 177 I C -0.413 175.721 176.117 0.028 0.000 1.295 177 I CA -0.549 60.764 61.300 0.021 0.000 1.129 177 I CB 0.226 38.243 38.000 0.029 0.000 1.008 177 I HN -0.158 nan 8.210 nan 0.000 0.413 178 R N 1.413 121.934 120.500 0.034 0.000 2.983 178 R HA -0.076 4.264 4.340 -0.000 0.000 0.272 178 R C -0.653 175.676 176.300 0.049 0.000 0.926 178 R CA 0.924 57.045 56.100 0.034 0.000 0.667 178 R CB -2.083 28.228 30.300 0.018 0.000 1.540 178 R HN 0.661 nan 8.270 nan 0.000 0.467 179 A N 1.377 124.248 122.820 0.086 0.000 2.335 179 A HA 0.666 4.986 4.320 -0.000 0.000 0.304 179 A C 0.504 178.158 177.584 0.116 0.000 1.118 179 A CA -0.896 51.216 52.037 0.124 0.000 0.757 179 A CB 1.039 20.156 19.000 0.195 0.000 1.188 179 A HN 0.140 nan 8.150 nan 0.000 0.460 180 K N 0.934 121.351 120.400 0.028 0.000 2.244 180 K HA 0.147 4.467 4.320 -0.000 0.000 0.200 180 K C 0.296 176.780 176.600 -0.194 0.000 1.052 180 K CA 0.866 57.114 56.287 -0.065 0.000 0.980 180 K CB 0.413 32.881 32.500 -0.053 0.000 0.838 180 K HN 0.795 nan 8.250 nan 0.000 0.481 181 E N 0.198 120.304 120.200 -0.156 0.000 2.224 181 E HA 0.336 4.686 4.350 -0.000 0.000 0.265 181 E C -1.621 174.887 176.600 -0.153 0.000 0.878 181 E CA -0.798 55.459 56.400 -0.238 0.000 0.759 181 E CB 1.098 30.707 29.700 -0.151 0.000 1.164 181 E HN 0.005 nan 8.360 nan 0.000 0.414 182 Y N 1.134 121.382 120.300 -0.088 0.000 2.573 182 Y HA 0.442 4.992 4.550 0.000 0.000 0.328 182 Y C -1.728 174.146 175.900 -0.042 0.000 1.170 182 Y CA -1.348 56.695 58.100 -0.096 0.000 1.078 182 Y CB 0.692 39.103 38.460 -0.082 0.000 1.341 182 Y HN 0.325 nan 8.280 nan 0.000 0.459 183 K N 1.299 121.846 120.400 0.244 0.000 2.207 183 K HA 0.771 5.091 4.320 -0.000 0.000 0.255 183 K C -1.231 175.473 176.600 0.173 0.000 0.941 183 K CA -0.627 55.767 56.287 0.177 0.000 0.825 183 K CB 1.743 34.311 32.500 0.114 0.000 1.119 183 K HN 0.895 nan 8.250 nan 0.000 0.430 184 T N 1.406 116.037 114.554 0.129 0.000 2.797 184 T HA 0.279 4.629 4.350 -0.000 0.000 0.279 184 T C -1.042 173.677 174.700 0.032 0.000 0.991 184 T CA -0.570 61.570 62.100 0.066 0.000 0.979 184 T CB 1.438 70.341 68.868 0.059 0.000 0.943 184 T HN 0.427 nan 8.240 nan 0.000 0.444 185 S N 1.401 117.107 115.700 0.009 0.000 2.594 185 S HA 0.559 5.029 4.470 -0.000 0.000 0.296 185 S C 0.243 174.861 174.600 0.030 0.000 1.124 185 S CA -0.645 57.557 58.200 0.003 0.000 1.011 185 S CB 0.804 63.980 63.200 -0.040 0.000 1.016 185 S HN 0.760 nan 8.310 nan 0.000 0.485 186 S N 2.757 118.497 115.700 0.067 0.000 3.031 186 S HA 0.302 4.772 4.470 -0.000 0.000 0.253 186 S C -0.255 174.427 174.600 0.137 0.000 0.996 186 S CA -0.678 57.597 58.200 0.124 0.000 1.098 186 S CB -0.129 63.163 63.200 0.152 0.000 1.042 186 S HN 0.663 nan 8.310 nan 0.000 0.593 187 D N 2.110 122.597 120.400 0.145 0.000 2.372 187 D HA 0.455 5.095 4.640 -0.000 0.000 0.243 187 D C 0.029 176.478 176.300 0.247 0.000 1.297 187 D CA 0.400 54.531 54.000 0.219 0.000 0.958 187 D CB 0.939 41.941 40.800 0.336 0.000 1.114 187 D HN 0.322 nan 8.370 nan 0.000 0.496 188 S N -0.744 115.081 115.700 0.208 0.000 2.596 188 S HA 0.439 4.909 4.470 -0.000 0.000 0.270 188 S C -0.840 173.689 174.600 -0.118 0.000 1.155 188 S CA -0.671 57.572 58.200 0.072 0.000 0.827 188 S CB 1.643 64.863 63.200 0.033 0.000 1.130 188 S HN 0.180 nan 8.310 nan 0.000 0.467 196 E N 0.209 120.378 120.200 -0.051 0.000 2.256 196 E HA 0.312 4.662 4.350 -0.000 0.000 0.198 196 E C 1.119 177.685 176.600 -0.056 0.000 0.908 196 E CA 0.232 56.594 56.400 -0.063 0.000 0.915 196 E CB 0.107 29.749 29.700 -0.097 0.000 0.890 196 E HN 0.593 nan 8.360 nan 0.000 0.484 197 I N 0.956 121.481 120.570 -0.075 0.000 2.423 197 I HA -0.269 3.901 4.170 -0.000 0.000 0.254 197 I C 1.567 177.706 176.117 0.037 0.000 1.151 197 I CA 0.858 62.107 61.300 -0.085 0.000 1.421 197 I CB -0.683 37.261 38.000 -0.094 0.000 1.079 197 I HN 0.335 nan 8.210 nan 0.000 0.431 198 C N 0.147 119.471 119.300 0.041 0.000 2.486 198 C HA -0.084 4.376 4.460 -0.000 0.000 0.279 198 C C 2.345 177.413 174.990 0.130 0.000 1.302 198 C CA 0.306 59.373 59.018 0.082 0.000 1.720 198 C CB -0.758 27.002 27.740 0.034 0.000 2.030 198 C HN 0.474 nan 8.230 nan 0.000 0.490 199 D N 0.658 121.113 120.400 0.092 0.000 2.219 199 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 199 D C 1.904 178.318 176.300 0.190 0.000 0.970 199 D CA 0.771 54.853 54.000 0.137 0.000 0.851 199 D CB -0.305 40.534 40.800 0.065 0.000 0.943 199 D HN 0.330 nan 8.370 nan 0.000 0.488 200 L N 1.111 122.428 121.223 0.156 0.000 2.005 200 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 200 L C 2.216 179.355 176.870 0.447 0.000 1.072 200 L CA 1.717 56.688 54.840 0.219 0.000 0.744 200 L CB -0.784 41.351 42.059 0.126 0.000 0.895 200 L HN -0.059 nan 8.230 nan 0.000 0.433 201 A N -1.207 121.884 122.820 0.452 0.000 1.883 201 A HA -0.326 3.994 4.320 -0.000 0.000 0.217 201 A C 2.343 180.153 177.584 0.376 0.000 1.186 201 A CA 2.072 54.369 52.037 0.434 0.000 0.624 201 A CB -1.390 17.780 19.000 0.283 0.000 0.822 201 A HN 0.640 nan 8.150 nan 0.000 0.444 202 Y N 0.503 120.917 120.300 0.189 0.000 2.207 202 Y HA -0.246 4.304 4.550 -0.000 0.000 0.287 202 Y C 2.482 178.462 175.900 0.133 0.000 1.156 202 Y CA 2.279 60.460 58.100 0.136 0.000 1.182 202 Y CB -0.481 38.036 38.460 0.095 0.000 0.979 202 Y HN 0.464 nan 8.280 nan 0.000 0.521 203 Q N -1.567 118.310 119.800 0.129 0.000 2.124 203 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 203 Q C 1.955 177.946 176.000 -0.014 0.000 0.977 203 Q CA 1.815 57.614 55.803 -0.007 0.000 0.850 203 Q CB -0.366 28.396 28.738 0.041 0.000 0.901 203 Q HN 0.568 nan 8.270 nan 0.000 0.429 204 Y N -0.381 119.979 120.300 0.099 0.000 2.181 204 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 204 Y C 2.216 178.125 175.900 0.015 0.000 1.146 204 Y CA 1.049 59.256 58.100 0.178 0.000 1.164 204 Y CB -0.221 38.535 38.460 0.493 0.000 0.982 204 Y HN -0.078 nan 8.280 nan 0.000 0.515 205 V N -0.022 119.977 119.914 0.141 0.000 2.358 205 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 205 V C 2.339 178.267 176.094 -0.276 0.000 1.047 205 V CA 1.785 63.999 62.300 -0.142 0.000 1.035 205 V CB -0.380 31.311 31.823 -0.220 0.000 0.658 205 V HN 0.297 nan 8.190 nan 0.000 0.452 206 R N 0.328 120.639 120.500 -0.316 0.000 2.115 206 R HA 0.076 4.416 4.340 -0.000 0.000 0.226 206 R C 2.319 178.523 176.300 -0.161 0.000 1.100 206 R CA 1.346 57.278 56.100 -0.281 0.000 0.980 206 R CB -1.178 28.896 30.300 -0.377 0.000 0.875 206 R HN 0.522 nan 8.270 nan 0.000 0.445 207 A N 0.884 123.626 122.820 -0.130 0.000 1.969 207 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 207 A C 2.149 179.697 177.584 -0.060 0.000 1.169 207 A CA 1.017 53.021 52.037 -0.056 0.000 0.635 207 A CB -0.305 18.666 19.000 -0.048 0.000 0.810 207 A HN 0.198 nan 8.150 nan 0.000 0.445 208 L N -1.827 119.260 121.223 -0.226 0.000 2.513 208 L HA 0.082 4.422 4.340 -0.000 0.000 0.222 208 L C 0.444 177.194 176.870 -0.199 0.000 1.096 208 L CA 0.538 55.162 54.840 -0.359 0.000 0.857 208 L CB -0.336 41.309 42.059 -0.690 0.000 1.026 208 L HN 0.463 nan 8.230 nan 0.000 0.469 209 E N 0.044 120.137 120.200 -0.177 0.000 2.883 209 E HA -0.259 4.091 4.350 -0.000 0.000 0.271 209 E C 0.584 177.099 176.600 -0.141 0.000 1.049 209 E CA 0.240 56.564 56.400 -0.126 0.000 0.817 209 E CB -1.739 27.931 29.700 -0.050 0.000 1.407 209 E HN 0.399 nan 8.360 nan 0.000 0.434 210 L N 0.000 121.073 121.223 -0.250 0.000 2.949 210 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 210 L CA 0.000 54.721 54.840 -0.199 0.000 0.813 210 L CB 0.000 41.846 42.059 -0.355 0.000 0.961 210 L HN 0.000 nan 8.230 nan 0.000 0.502