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 1ds7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIISVALKR HSTKAFDASK KLTPEQAEQI KTLLQYSPSS TNSQPWHFIV DATA SEQUENCE ASTEEGKARV AKSAAGNYVF NERKMLDASH VVVFCAKTAM DDVWLKLVVD DATA SEQUENCE QEDADGRFAT PEAKAANDKG RKFFADMHRK DLHDDAEWMA KQVYLNVGNF DATA SEQUENCE LLGVAALGLD AVPIEGFDAA ILDAEFGLKE KGYTSLVVVP VGHHSVEDFN DATA SEQUENCE ATLPKSRLPQ NITLTEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 D N 3.803 124.198 120.400 -0.009 0.000 2.487 2 D HA 0.469 5.108 4.640 -0.001 0.000 0.262 2 D C 1.496 177.789 176.300 -0.012 0.000 1.130 2 D CA -0.752 53.242 54.000 -0.010 0.000 1.038 2 D CB 0.727 41.523 40.800 -0.008 0.000 1.142 2 D HN 0.460 nan 8.370 nan 0.000 0.575 3 I N -1.053 119.509 120.570 -0.013 0.000 2.335 3 I HA -0.197 3.972 4.170 -0.001 0.000 0.251 3 I C 1.644 177.755 176.117 -0.011 0.000 1.129 3 I CA 1.041 62.332 61.300 -0.015 0.000 1.402 3 I CB -1.331 36.660 38.000 -0.015 0.000 1.069 3 I HN 0.355 nan 8.210 nan 0.000 0.424 4 I N 2.114 122.680 120.570 -0.007 0.000 2.208 4 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 4 I C 2.743 178.857 176.117 -0.005 0.000 1.097 4 I CA 1.278 62.575 61.300 -0.004 0.000 1.363 4 I CB -1.668 36.331 38.000 -0.002 0.000 1.051 4 I HN 0.242 nan 8.210 nan 0.000 0.413 5 S N 0.803 116.500 115.700 -0.006 0.000 2.368 5 S HA -0.091 4.378 4.470 -0.001 0.000 0.225 5 S C 2.269 176.865 174.600 -0.006 0.000 1.030 5 S CA 1.085 59.282 58.200 -0.006 0.000 0.999 5 S CB -0.476 62.720 63.200 -0.006 0.000 0.844 5 S HN 0.293 nan 8.310 nan 0.000 0.459 6 V N 2.081 121.989 119.914 -0.010 0.000 2.343 6 V HA -0.167 3.952 4.120 -0.001 0.000 0.247 6 V C 2.629 178.716 176.094 -0.013 0.000 1.051 6 V CA 1.687 63.979 62.300 -0.014 0.000 1.036 6 V CB -1.212 30.597 31.823 -0.024 0.000 0.654 6 V HN 0.557 nan 8.190 nan 0.000 0.451 7 A N -0.687 122.127 122.820 -0.011 0.000 2.014 7 A HA 0.025 4.344 4.320 -0.001 0.000 0.218 7 A C 2.164 179.748 177.584 -0.001 0.000 1.163 7 A CA 1.145 53.177 52.037 -0.008 0.000 0.652 7 A CB -0.332 18.665 19.000 -0.006 0.000 0.808 7 A HN 0.507 nan 8.150 nan 0.000 0.449 8 L N -1.112 120.111 121.223 -0.000 0.000 2.270 8 L HA -0.014 4.325 4.340 -0.001 0.000 0.210 8 L C 2.186 179.058 176.870 0.003 0.000 1.104 8 L CA 0.810 55.651 54.840 0.002 0.000 0.804 8 L CB -0.166 41.892 42.059 -0.001 0.000 0.937 8 L HN 0.270 nan 8.230 nan 0.000 0.450 9 K N 0.691 121.093 120.400 0.003 0.000 2.323 9 K HA 0.030 4.349 4.320 -0.001 0.000 0.197 9 K C 0.761 177.383 176.600 0.036 0.000 1.043 9 K CA -0.071 56.219 56.287 0.006 0.000 0.997 9 K CB 0.175 32.676 32.500 0.003 0.000 0.807 9 K HN 0.349 nan 8.250 nan 0.000 0.497 10 R N 1.931 122.451 120.500 0.035 0.000 2.738 10 R HA 0.065 4.404 4.340 -0.001 0.000 0.268 10 R C 0.162 176.521 176.300 0.098 0.000 1.062 10 R CA 0.008 56.137 56.100 0.048 0.000 1.158 10 R CB 0.218 30.508 30.300 -0.017 0.000 1.046 10 R HN 0.092 nan 8.270 nan 0.000 0.493 11 H N -1.571 117.448 119.070 -0.086 0.000 2.981 11 H HA 0.265 4.820 4.556 -0.001 0.000 0.327 11 H C -1.535 173.739 175.328 -0.090 0.000 1.342 11 H CA -1.131 54.864 56.048 -0.089 0.000 1.123 11 H CB 1.082 30.768 29.762 -0.126 0.000 1.851 11 H HN 0.577 nan 8.280 nan 0.000 0.531 12 S N 1.774 117.366 115.700 -0.179 0.000 2.485 12 S HA 0.080 4.549 4.470 -0.001 0.000 0.312 12 S C 0.517 174.952 174.600 -0.276 0.000 1.102 12 S CA -0.076 58.006 58.200 -0.196 0.000 1.066 12 S CB -0.350 62.829 63.200 -0.036 0.000 1.102 12 S HN 0.654 nan 8.310 nan 0.000 0.519 13 T N 2.955 117.184 114.554 -0.542 0.000 2.871 13 T HA 0.062 4.412 4.350 -0.001 0.000 0.296 13 T C 1.034 175.538 174.700 -0.327 0.000 0.998 13 T CA -0.065 61.739 62.100 -0.494 0.000 1.162 13 T CB 0.234 68.667 68.868 -0.724 0.000 0.947 13 T HN 0.316 nan 8.240 nan 0.000 0.536 14 K N 2.900 123.109 120.400 -0.319 0.000 2.323 14 K HA 0.362 4.681 4.320 -0.001 0.000 0.197 14 K C 0.660 177.165 176.600 -0.157 0.000 1.043 14 K CA 0.432 56.570 56.287 -0.250 0.000 0.997 14 K CB 0.350 32.527 32.500 -0.539 0.000 0.807 14 K HN 0.730 nan 8.250 nan 0.000 0.497 15 A N 0.804 123.475 122.820 -0.248 0.000 2.398 15 A HA 0.702 5.021 4.320 -0.001 0.000 0.301 15 A C -1.260 176.196 177.584 -0.215 0.000 1.041 15 A CA -0.631 51.349 52.037 -0.095 0.000 0.711 15 A CB 0.760 19.749 19.000 -0.018 0.000 1.240 15 A HN 0.021 nan 8.150 nan 0.000 0.420 16 F N 0.828 120.809 119.950 0.052 0.000 2.507 16 F HA 0.431 4.957 4.527 -0.001 0.000 0.327 16 F C 0.321 176.149 175.800 0.047 0.000 1.068 16 F CA -0.277 57.756 58.000 0.055 0.000 0.965 16 F CB 1.858 40.879 39.000 0.036 0.000 1.192 16 F HN 0.537 nan 8.300 nan 0.000 0.476 17 D N 1.769 122.315 120.400 0.243 0.000 2.396 17 D HA 0.322 4.961 4.640 -0.001 0.000 0.225 17 D C 0.716 177.107 176.300 0.152 0.000 1.121 17 D CA -0.023 54.063 54.000 0.143 0.000 0.853 17 D CB 1.644 42.492 40.800 0.079 0.000 1.043 17 D HN 0.642 nan 8.370 nan 0.000 0.500 18 A N 3.011 125.900 122.820 0.114 0.000 2.076 18 A HA -0.165 4.154 4.320 -0.001 0.000 0.220 18 A C 2.082 179.704 177.584 0.064 0.000 1.160 18 A CA 1.758 53.843 52.037 0.079 0.000 0.653 18 A CB -0.200 18.833 19.000 0.055 0.000 0.801 18 A HN 0.534 nan 8.150 nan 0.000 0.455 19 S N -0.559 115.177 115.700 0.060 0.000 2.414 19 S HA -0.009 4.460 4.470 -0.001 0.000 0.227 19 S C 0.718 175.352 174.600 0.056 0.000 1.022 19 S CA 0.307 58.533 58.200 0.044 0.000 0.958 19 S CB -0.124 63.092 63.200 0.026 0.000 0.797 19 S HN 0.309 nan 8.310 nan 0.000 0.493 20 K N 3.073 123.525 120.400 0.086 0.000 2.250 20 K HA 0.321 4.640 4.320 -0.001 0.000 0.285 20 K C -0.320 176.406 176.600 0.211 0.000 1.097 20 K CA 0.092 56.456 56.287 0.128 0.000 0.913 20 K CB 0.790 33.369 32.500 0.132 0.000 1.179 20 K HN 0.437 nan 8.250 nan 0.000 0.462 21 K N 1.948 122.441 120.400 0.155 0.000 2.106 21 K HA 0.396 4.715 4.320 -0.001 0.000 0.246 21 K C 0.516 177.210 176.600 0.156 0.000 0.987 21 K CA -0.942 55.435 56.287 0.150 0.000 0.904 21 K CB 1.279 33.843 32.500 0.108 0.000 1.071 21 K HN 0.268 nan 8.250 nan 0.000 0.453 22 L N 1.278 122.567 121.223 0.110 0.000 2.439 22 L HA 0.063 4.402 4.340 -0.001 0.000 0.269 22 L C 1.005 177.887 176.870 0.021 0.000 1.179 22 L CA 0.324 55.164 54.840 0.001 0.000 0.828 22 L CB 0.991 42.903 42.059 -0.246 0.000 1.106 22 L HN 0.667 nan 8.230 nan 0.000 0.467 23 T N 3.134 117.693 114.554 0.007 0.000 2.813 23 T HA 0.133 4.482 4.350 -0.001 0.000 0.297 23 T C -1.467 173.222 174.700 -0.018 0.000 1.036 23 T CA -1.238 60.866 62.100 0.007 0.000 1.044 23 T CB 1.303 70.174 68.868 0.006 0.000 0.993 23 T HN 0.431 nan 8.240 nan 0.000 0.535 24 P HA -0.049 nan 4.420 nan 0.000 0.216 24 P C 1.217 178.499 177.300 -0.030 0.000 1.150 24 P CA 0.819 63.913 63.100 -0.009 0.000 0.837 24 P CB 0.199 31.899 31.700 0.000 0.000 0.786 25 E N -0.006 120.175 120.200 -0.031 0.000 2.110 25 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 25 E C 2.123 178.686 176.600 -0.061 0.000 0.988 25 E CA 1.304 57.680 56.400 -0.039 0.000 0.804 25 E CB -0.603 29.077 29.700 -0.033 0.000 0.745 25 E HN 0.195 nan 8.360 nan 0.000 0.458 26 Q N -0.660 119.095 119.800 -0.074 0.000 2.167 26 Q HA -0.084 4.255 4.340 -0.001 0.000 0.202 26 Q C 2.042 177.943 176.000 -0.165 0.000 0.970 26 Q CA 1.288 57.024 55.803 -0.112 0.000 0.855 26 Q CB -0.124 28.547 28.738 -0.110 0.000 0.911 26 Q HN 0.407 nan 8.270 nan 0.000 0.438 27 A N 0.843 123.558 122.820 -0.175 0.000 1.898 27 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 27 A C 1.845 179.360 177.584 -0.114 0.000 1.181 27 A CA 1.236 53.147 52.037 -0.211 0.000 0.620 27 A CB -0.228 18.700 19.000 -0.121 0.000 0.819 27 A HN 0.176 nan 8.150 nan 0.000 0.442 28 E N -0.064 120.092 120.200 -0.073 0.000 2.208 28 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 28 E C 2.085 178.652 176.600 -0.054 0.000 0.988 28 E CA 0.935 57.306 56.400 -0.049 0.000 0.828 28 E CB -0.330 29.351 29.700 -0.033 0.000 0.763 28 E HN 0.767 nan 8.360 nan 0.000 0.478 29 Q N 0.182 119.938 119.800 -0.073 0.000 2.119 29 Q HA -0.066 4.274 4.340 -0.001 0.000 0.201 29 Q C 2.408 178.363 176.000 -0.076 0.000 0.972 29 Q CA 1.227 56.984 55.803 -0.077 0.000 0.847 29 Q CB -0.169 28.515 28.738 -0.091 0.000 0.903 29 Q HN 0.427 nan 8.270 nan 0.000 0.433 30 I N -2.265 118.255 120.570 -0.084 0.000 2.676 30 I HA -0.121 4.048 4.170 -0.001 0.000 0.259 30 I C 1.713 177.843 176.117 0.021 0.000 1.194 30 I CA 1.055 62.347 61.300 -0.013 0.000 1.473 30 I CB -0.066 37.944 38.000 0.017 0.000 1.096 30 I HN -0.070 nan 8.210 nan 0.000 0.443 31 K N 1.102 121.466 120.400 -0.060 0.000 2.076 31 K HA -0.016 4.303 4.320 -0.001 0.000 0.204 31 K C 2.101 178.662 176.600 -0.064 0.000 1.051 31 K CA 1.712 57.932 56.287 -0.112 0.000 0.949 31 K CB -0.164 32.288 32.500 -0.079 0.000 0.726 31 K HN 0.239 nan 8.250 nan 0.000 0.443 32 T N 1.476 116.031 114.554 0.002 0.000 2.833 32 T HA -0.096 4.253 4.350 -0.001 0.000 0.269 32 T C 1.494 176.268 174.700 0.123 0.000 1.054 32 T CA 0.799 62.957 62.100 0.097 0.000 1.135 32 T CB -0.074 68.811 68.868 0.028 0.000 0.869 32 T HN -0.015 nan 8.240 nan 0.000 0.466 33 L N 0.843 122.088 121.223 0.037 0.000 2.027 33 L HA 0.086 4.425 4.340 -0.001 0.000 0.206 33 L C 2.242 179.120 176.870 0.013 0.000 1.074 33 L CA 1.436 56.305 54.840 0.049 0.000 0.745 33 L CB -1.133 40.945 42.059 0.032 0.000 0.898 33 L HN 0.289 nan 8.230 nan 0.000 0.433 34 L N -1.307 119.827 121.223 -0.148 0.000 1.990 34 L HA -0.286 4.053 4.340 -0.001 0.000 0.213 34 L C 2.599 179.185 176.870 -0.474 0.000 1.072 34 L CA 1.543 56.013 54.840 -0.617 0.000 0.755 34 L CB -0.574 40.728 42.059 -1.260 0.000 0.889 34 L HN 0.292 nan 8.230 nan 0.000 0.432 35 Q N -0.595 119.083 119.800 -0.204 0.000 2.119 35 Q HA -0.175 4.165 4.340 -0.001 0.000 0.201 35 Q C 1.629 177.599 176.000 -0.050 0.000 0.972 35 Q CA 1.622 57.415 55.803 -0.016 0.000 0.847 35 Q CB -0.256 28.471 28.738 -0.019 0.000 0.903 35 Q HN 0.502 nan 8.270 nan 0.000 0.433 36 Y N 0.063 120.396 120.300 0.056 0.000 2.477 36 Y HA 0.194 4.743 4.550 -0.001 0.000 0.303 36 Y C 0.584 176.544 175.900 0.099 0.000 1.202 36 Y CA 0.138 58.287 58.100 0.081 0.000 1.282 36 Y CB 0.042 38.523 38.460 0.035 0.000 1.071 36 Y HN -0.049 nan 8.280 nan 0.000 0.510 37 S N 1.937 117.733 115.700 0.161 0.000 2.580 37 S HA 0.226 4.695 4.470 -0.001 0.000 0.274 37 S C -2.115 172.666 174.600 0.302 0.000 1.329 37 S CA -1.497 56.797 58.200 0.157 0.000 1.036 37 S CB 0.460 63.647 63.200 -0.021 0.000 0.919 37 S HN 0.065 nan 8.310 nan 0.000 0.515 38 P HA 0.411 nan 4.420 nan 0.000 0.276 38 P C -1.311 176.164 177.300 0.291 0.000 1.261 38 P CA -0.490 62.745 63.100 0.225 0.000 0.800 38 P CB 0.961 32.747 31.700 0.143 0.000 1.066 39 S N -2.131 113.667 115.700 0.163 0.000 2.558 39 S HA 0.245 4.714 4.470 -0.001 0.000 0.277 39 S C -0.607 173.977 174.600 -0.027 0.000 1.143 39 S CA -0.852 57.388 58.200 0.068 0.000 0.865 39 S CB 0.513 63.676 63.200 -0.062 0.000 1.102 39 S HN 0.392 nan 8.310 nan 0.000 0.454 40 S N 2.463 118.123 115.700 -0.067 0.000 2.673 40 S HA 0.308 4.777 4.470 -0.001 0.000 0.308 40 S C 1.399 175.978 174.600 -0.035 0.000 1.246 40 S CA 1.415 59.591 58.200 -0.039 0.000 1.077 40 S CB -1.101 62.149 63.200 0.082 0.000 0.814 40 S HN 2.487 nan 8.310 nan 0.000 0.503 41 T N 2.308 116.827 114.554 -0.058 0.000 4.386 41 T HA -0.335 4.014 4.350 -0.001 0.000 0.320 41 T C 0.366 175.076 174.700 0.017 0.000 0.916 41 T CA 1.652 63.747 62.100 -0.009 0.000 2.028 41 T CB -2.856 66.044 68.868 0.053 0.000 1.935 41 T HN 1.118 nan 8.240 nan 0.000 0.894 42 N N -0.258 118.430 118.700 -0.019 0.000 2.693 42 N HA -0.309 4.431 4.740 -0.001 0.000 0.249 42 N C 1.040 176.496 175.510 -0.090 0.000 1.119 42 N CA 1.007 54.032 53.050 -0.041 0.000 0.717 42 N CB -1.215 37.268 38.487 -0.006 0.000 1.071 42 N HN 1.186 nan 8.380 nan 0.000 0.555 43 S N -0.339 115.295 115.700 -0.111 0.000 2.419 43 S HA -0.186 4.283 4.470 -0.001 0.000 0.233 43 S C 0.738 175.230 174.600 -0.180 0.000 1.016 43 S CA 1.352 59.501 58.200 -0.086 0.000 0.974 43 S CB -0.064 63.090 63.200 -0.077 0.000 0.786 43 S HN 0.529 nan 8.310 nan 0.000 0.492 44 Q N 1.332 120.795 119.800 -0.561 0.000 2.423 44 Q HA -0.108 4.231 4.340 -0.001 0.000 0.332 44 Q C -2.262 173.174 176.000 -0.939 0.000 1.355 44 Q CA 0.491 55.517 55.803 -1.294 0.000 0.947 44 Q CB -1.546 26.718 28.738 -0.792 0.000 1.189 44 Q HN 0.587 nan 8.270 nan 0.000 0.418 45 P HA -0.010 nan 4.420 nan 0.000 0.238 45 P C -0.949 176.149 177.300 -0.337 0.000 1.714 45 P CA 0.444 63.218 63.100 -0.543 0.000 0.908 45 P CB -0.818 30.627 31.700 -0.425 0.000 1.893 46 W N -0.567 120.637 121.300 -0.160 0.000 3.032 46 W HA 0.666 5.326 4.660 -0.002 0.000 0.341 46 W C -1.515 174.691 176.519 -0.522 0.000 1.202 46 W CA -1.289 55.867 57.345 -0.315 0.000 1.132 46 W CB 0.428 29.647 29.460 -0.401 0.000 1.465 46 W HN -0.028 nan 8.180 nan 0.000 0.576 47 H N 0.477 119.169 119.070 -0.630 0.000 2.894 47 H HA 0.563 5.118 4.556 -0.001 0.000 0.367 47 H C -1.919 172.821 175.328 -0.981 0.000 1.144 47 H CA -0.839 54.665 56.048 -0.907 0.000 1.180 47 H CB 1.877 30.860 29.762 -1.298 0.000 1.758 47 H HN 0.415 nan 8.280 nan 0.000 0.541 48 F N 3.120 122.529 119.950 -0.902 0.000 2.593 48 F HA 0.534 5.060 4.527 -0.001 0.000 0.320 48 F C -0.149 175.200 175.800 -0.751 0.000 1.060 48 F CA -0.894 56.643 58.000 -0.772 0.000 0.940 48 F CB 1.710 40.247 39.000 -0.773 0.000 1.268 48 F HN 0.262 nan 8.300 nan 0.000 0.475 49 I N 2.458 122.791 120.570 -0.394 0.000 2.468 49 I HA 0.364 4.533 4.170 -0.001 0.000 0.284 49 I C -1.282 174.627 176.117 -0.345 0.000 1.038 49 I CA -0.721 60.350 61.300 -0.382 0.000 1.083 49 I CB 1.838 39.520 38.000 -0.530 0.000 1.223 49 I HN 0.232 nan 8.210 nan 0.000 0.443 50 V N 5.979 125.739 119.914 -0.258 0.000 2.294 50 V HA 0.512 4.632 4.120 -0.001 0.000 0.272 50 V C 0.545 176.545 176.094 -0.157 0.000 1.027 50 V CA -0.541 61.633 62.300 -0.209 0.000 0.823 50 V CB 1.118 32.849 31.823 -0.154 0.000 1.030 50 V HN 0.773 nan 8.190 nan 0.000 0.457 51 A N 3.700 126.414 122.820 -0.176 0.000 2.289 51 A HA 0.646 4.965 4.320 -0.001 0.000 0.298 51 A C 0.900 178.338 177.584 -0.243 0.000 1.208 51 A CA 0.154 52.100 52.037 -0.151 0.000 0.845 51 A CB 0.755 19.691 19.000 -0.108 0.000 1.125 51 A HN 1.008 nan 8.150 nan 0.000 0.517 52 S N 0.641 116.170 115.700 -0.285 0.000 2.687 52 S HA 0.157 4.626 4.470 -0.001 0.000 0.247 52 S C 0.678 175.109 174.600 -0.281 0.000 1.050 52 S CA 0.495 58.400 58.200 -0.492 0.000 1.063 52 S CB -0.430 62.297 63.200 -0.788 0.000 1.039 52 S HN 1.080 nan 8.310 nan 0.000 0.580 53 T N -0.362 114.095 114.554 -0.163 0.000 2.944 53 T HA 0.518 4.868 4.350 -0.001 0.000 0.284 53 T C 0.681 175.334 174.700 -0.078 0.000 1.010 53 T CA -0.613 61.427 62.100 -0.101 0.000 1.025 53 T CB 1.335 70.164 68.868 -0.065 0.000 1.079 53 T HN -0.141 nan 8.240 nan 0.000 0.516 54 E N 0.799 120.965 120.200 -0.056 0.000 2.110 54 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 54 E C 1.845 178.424 176.600 -0.034 0.000 0.988 54 E CA 1.343 57.717 56.400 -0.042 0.000 0.804 54 E CB -0.138 29.544 29.700 -0.030 0.000 0.745 54 E HN 0.785 nan 8.360 nan 0.000 0.458 55 E N -0.094 120.088 120.200 -0.031 0.000 2.072 55 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 55 E C 2.057 178.646 176.600 -0.018 0.000 0.985 55 E CA 1.230 57.614 56.400 -0.027 0.000 0.801 55 E CB -0.480 29.203 29.700 -0.027 0.000 0.750 55 E HN 0.329 nan 8.360 nan 0.000 0.452 56 G N 0.742 109.536 108.800 -0.010 0.000 2.404 56 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.215 56 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.215 56 G C 1.336 176.261 174.900 0.041 0.000 1.174 56 G CA 0.711 45.832 45.100 0.035 0.000 0.780 56 G HN 0.141 nan 8.290 nan 0.000 0.537 57 K N 0.603 120.990 120.400 -0.022 0.000 2.147 57 K HA 0.059 4.378 4.320 -0.001 0.000 0.205 57 K C 2.853 179.444 176.600 -0.014 0.000 1.049 57 K CA 0.914 57.178 56.287 -0.039 0.000 0.936 57 K CB -0.157 32.297 32.500 -0.077 0.000 0.722 57 K HN 0.275 nan 8.250 nan 0.000 0.446 58 A N 1.512 124.326 122.820 -0.010 0.000 1.969 58 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 58 A C 1.989 179.576 177.584 0.006 0.000 1.169 58 A CA 0.986 53.020 52.037 -0.006 0.000 0.635 58 A CB -0.254 18.738 19.000 -0.013 0.000 0.810 58 A HN 0.188 nan 8.150 nan 0.000 0.445 59 R N -0.550 119.960 120.500 0.017 0.000 2.092 59 R HA -0.073 4.267 4.340 -0.001 0.000 0.231 59 R C 1.947 178.327 176.300 0.133 0.000 1.119 59 R CA 1.506 57.609 56.100 0.005 0.000 0.970 59 R CB -0.401 29.845 30.300 -0.090 0.000 0.864 59 R HN 0.440 nan 8.270 nan 0.000 0.440 60 V N 0.633 120.653 119.914 0.177 0.000 2.407 60 V HA -0.097 4.022 4.120 -0.001 0.000 0.245 60 V C 2.371 178.488 176.094 0.039 0.000 1.041 60 V CA 1.623 64.002 62.300 0.132 0.000 1.040 60 V CB -0.714 31.102 31.823 -0.012 0.000 0.671 60 V HN 0.316 nan 8.190 nan 0.000 0.455 61 A N -0.055 122.772 122.820 0.012 0.000 2.139 61 A HA -0.219 4.100 4.320 -0.001 0.000 0.221 61 A C 2.228 179.829 177.584 0.028 0.000 1.159 61 A CA 1.557 53.595 52.037 0.001 0.000 0.662 61 A CB -0.470 18.527 19.000 -0.004 0.000 0.796 61 A HN 0.532 nan 8.150 nan 0.000 0.463 62 K N 0.252 120.679 120.400 0.044 0.000 2.211 62 K HA -0.110 4.209 4.320 -0.001 0.000 0.203 62 K C 2.233 178.881 176.600 0.080 0.000 1.050 62 K CA 1.416 57.734 56.287 0.053 0.000 0.945 62 K CB -0.267 32.258 32.500 0.043 0.000 0.732 62 K HN 0.689 nan 8.250 nan 0.000 0.451 63 S N 0.865 116.625 115.700 0.101 0.000 2.474 63 S HA -0.020 4.449 4.470 -0.001 0.000 0.235 63 S C 1.464 176.148 174.600 0.140 0.000 0.997 63 S CA 0.592 58.884 58.200 0.152 0.000 0.949 63 S CB -0.069 63.273 63.200 0.236 0.000 0.766 63 S HN 0.205 nan 8.310 nan 0.000 0.517 64 A N 1.197 124.071 122.820 0.089 0.000 3.135 64 A HA 0.767 5.086 4.320 -0.001 0.000 0.253 64 A C 0.629 178.280 177.584 0.110 0.000 1.638 64 A CA -0.065 52.018 52.037 0.077 0.000 1.295 64 A CB -1.122 17.884 19.000 0.010 0.000 1.106 64 A HN 0.765 nan 8.150 nan 0.000 0.648 65 A N -0.866 122.053 122.820 0.166 0.000 2.284 65 A HA 0.853 5.172 4.320 -0.001 0.000 0.317 65 A C 1.369 179.046 177.584 0.154 0.000 1.120 65 A CA 0.131 52.252 52.037 0.140 0.000 0.900 65 A CB -0.084 18.983 19.000 0.111 0.000 1.319 65 A HN 2.045 nan 8.150 nan 0.000 0.494 66 G N 0.587 109.440 108.800 0.089 0.000 2.698 66 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.337 66 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.337 66 G C 0.828 175.727 174.900 -0.001 0.000 1.196 66 G CA 1.093 46.217 45.100 0.039 0.000 0.965 66 G HN 0.812 nan 8.290 nan 0.000 0.550 67 N N 0.539 119.153 118.700 -0.145 0.000 2.515 67 N HA 0.106 4.845 4.740 -0.001 0.000 0.185 67 N C 1.156 176.556 175.510 -0.182 0.000 1.109 67 N CA 1.000 53.906 53.050 -0.240 0.000 0.903 67 N CB -0.104 38.106 38.487 -0.461 0.000 0.969 67 N HN 0.632 nan 8.380 nan 0.000 0.450 68 Y N -0.821 119.529 120.300 0.083 0.000 2.720 68 Y HA 0.173 4.723 4.550 -0.001 0.000 0.277 68 Y C 1.633 177.388 175.900 -0.242 0.000 1.144 68 Y CA -0.502 57.493 58.100 -0.174 0.000 1.221 68 Y CB -0.073 38.283 38.460 -0.174 0.000 1.163 68 Y HN -0.160 nan 8.280 nan 0.000 0.537 69 V N -2.384 117.595 119.914 0.107 0.000 2.867 69 V HA -0.275 3.844 4.120 -0.001 0.000 0.260 69 V C 1.852 178.019 176.094 0.121 0.000 1.099 69 V CA 1.459 63.821 62.300 0.104 0.000 1.122 69 V CB -1.422 30.479 31.823 0.130 0.000 0.708 69 V HN 0.516 nan 8.190 nan 0.000 0.490 70 F N 1.036 121.062 119.950 0.127 0.000 2.502 70 F HA 0.201 4.727 4.527 -0.001 0.000 0.298 70 F C 1.770 177.651 175.800 0.134 0.000 1.111 70 F CA 0.975 59.047 58.000 0.121 0.000 1.445 70 F CB -0.937 38.133 39.000 0.117 0.000 1.081 70 F HN 0.119 nan 8.300 nan 0.000 0.558 71 N N 1.057 119.580 118.700 -0.296 0.000 2.280 71 N HA -0.037 4.703 4.740 -0.001 0.000 0.192 71 N C 1.676 177.158 175.510 -0.045 0.000 1.109 71 N CA 0.848 53.804 53.050 -0.157 0.000 0.855 71 N CB -0.028 38.288 38.487 -0.286 0.000 0.974 71 N HN 0.671 nan 8.380 nan 0.000 0.482 72 E N 1.374 121.566 120.200 -0.013 0.000 2.077 72 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 72 E C 1.890 178.505 176.600 0.026 0.000 0.989 72 E CA 1.060 57.466 56.400 0.009 0.000 0.800 72 E CB 0.017 29.735 29.700 0.030 0.000 0.746 72 E HN 0.013 nan 8.360 nan 0.000 0.452 73 R N 0.628 121.165 120.500 0.063 0.000 2.091 73 R HA -0.098 4.241 4.340 -0.001 0.000 0.238 73 R C 2.266 178.620 176.300 0.089 0.000 1.136 73 R CA 1.849 57.998 56.100 0.082 0.000 0.959 73 R CB -0.185 30.185 30.300 0.115 0.000 0.856 73 R HN 0.259 nan 8.270 nan 0.000 0.437 74 K N -0.138 120.327 120.400 0.109 0.000 2.097 74 K HA -0.074 4.245 4.320 -0.001 0.000 0.206 74 K C 2.131 178.681 176.600 -0.082 0.000 1.049 74 K CA 1.487 57.853 56.287 0.132 0.000 0.933 74 K CB -0.055 32.559 32.500 0.191 0.000 0.717 74 K HN 0.159 nan 8.250 nan 0.000 0.442 75 M N 0.306 119.857 119.600 -0.081 0.000 2.319 75 M HA -0.075 4.405 4.480 -0.001 0.000 0.265 75 M C 1.811 178.036 176.300 -0.125 0.000 1.068 75 M CA 1.186 56.404 55.300 -0.137 0.000 1.118 75 M CB 0.030 32.564 32.600 -0.111 0.000 1.395 75 M HN 0.122 nan 8.290 nan 0.000 0.435 76 L N -0.620 120.561 121.223 -0.071 0.000 2.354 76 L HA -0.045 4.295 4.340 -0.001 0.000 0.212 76 L C 1.113 177.954 176.870 -0.049 0.000 1.091 76 L CA 0.531 55.340 54.840 -0.052 0.000 0.828 76 L CB -0.288 41.762 42.059 -0.015 0.000 0.973 76 L HN 0.207 nan 8.230 nan 0.000 0.461 77 D N 0.617 120.998 120.400 -0.032 0.000 2.333 77 D HA 0.086 4.725 4.640 -0.001 0.000 0.208 77 D C 0.985 177.255 176.300 -0.050 0.000 0.984 77 D CA 0.211 54.222 54.000 0.018 0.000 0.873 77 D CB 0.188 41.068 40.800 0.133 0.000 0.935 77 D HN 0.123 nan 8.370 nan 0.000 0.521 78 A N 0.412 123.044 122.820 -0.314 0.000 2.407 78 A HA 0.274 4.593 4.320 -0.001 0.000 0.248 78 A C 1.663 179.115 177.584 -0.220 0.000 1.082 78 A CA 0.077 51.782 52.037 -0.552 0.000 0.785 78 A CB 0.804 19.216 19.000 -0.980 0.000 1.020 78 A HN 0.049 nan 8.150 nan 0.000 0.489 79 S N 0.788 116.431 115.700 -0.094 0.000 2.348 79 S HA -0.091 4.378 4.470 -0.001 0.000 0.221 79 S C 0.656 175.263 174.600 0.012 0.000 1.033 79 S CA 1.540 59.766 58.200 0.043 0.000 1.010 79 S CB -0.415 62.887 63.200 0.171 0.000 0.891 79 S HN 0.816 nan 8.310 nan 0.000 0.442 80 H N -1.195 117.784 119.070 -0.151 0.000 2.690 80 H HA 0.674 5.230 4.556 -0.001 0.000 0.368 80 H C -1.199 174.017 175.328 -0.186 0.000 1.150 80 H CA -0.545 55.417 56.048 -0.142 0.000 1.174 80 H CB 1.921 31.618 29.762 -0.110 0.000 1.684 80 H HN 0.046 nan 8.280 nan 0.000 0.538 81 V N 3.281 123.122 119.914 -0.121 0.000 2.443 81 V HA 0.306 4.425 4.120 -0.001 0.000 0.293 81 V C -0.620 175.345 176.094 -0.216 0.000 1.021 81 V CA -0.772 61.422 62.300 -0.177 0.000 0.848 81 V CB 1.669 33.372 31.823 -0.201 0.000 0.998 81 V HN 0.491 nan 8.190 nan 0.000 0.424 82 V N 5.585 125.351 119.914 -0.247 0.000 2.398 82 V HA 0.467 4.586 4.120 -0.001 0.000 0.286 82 V C -0.093 175.780 176.094 -0.369 0.000 1.026 82 V CA -0.618 61.443 62.300 -0.398 0.000 0.868 82 V CB 1.893 33.328 31.823 -0.646 0.000 0.982 82 V HN 0.594 nan 8.190 nan 0.000 0.443 83 V N 5.668 125.336 119.914 -0.411 0.000 2.347 83 V HA 0.431 4.550 4.120 -0.001 0.000 0.280 83 V C -0.456 175.475 176.094 -0.272 0.000 1.021 83 V CA -0.402 61.706 62.300 -0.321 0.000 0.847 83 V CB 1.056 32.646 31.823 -0.389 0.000 0.990 83 V HN 0.646 nan 8.190 nan 0.000 0.444 84 F N 3.855 123.678 119.950 -0.212 0.000 2.424 84 F HA 0.490 5.016 4.527 -0.001 0.000 0.356 84 F C 0.642 176.381 175.800 -0.101 0.000 1.110 84 F CA -0.125 57.810 58.000 -0.107 0.000 1.161 84 F CB 0.790 39.694 39.000 -0.160 0.000 1.115 84 F HN 0.410 nan 8.300 nan 0.000 0.507 85 C N 2.253 121.556 119.300 0.005 0.000 2.614 85 C HA 0.944 5.404 4.460 -0.001 0.000 0.320 85 C C 0.121 175.155 174.990 0.074 0.000 1.200 85 C CA -1.027 58.010 59.018 0.031 0.000 1.700 85 C CB 1.042 28.770 27.740 -0.020 0.000 2.275 85 C HN 0.930 nan 8.230 nan 0.000 0.492 86 A N 1.344 124.246 122.820 0.137 0.000 2.380 86 A HA 0.720 5.039 4.320 -0.001 0.000 0.315 86 A C -0.631 177.030 177.584 0.129 0.000 1.101 86 A CA -0.608 51.504 52.037 0.124 0.000 0.771 86 A CB 0.645 19.699 19.000 0.090 0.000 1.287 86 A HN 0.882 nan 8.150 nan 0.000 0.436 87 K N 0.296 120.689 120.400 -0.012 0.000 2.319 87 K HA 0.212 4.532 4.320 -0.001 0.000 0.265 87 K C 1.152 177.641 176.600 -0.185 0.000 1.000 87 K CA 0.701 56.833 56.287 -0.259 0.000 0.943 87 K CB 0.529 32.742 32.500 -0.479 0.000 0.950 87 K HN 0.823 nan 8.250 nan 0.000 0.485 88 T N -1.547 112.866 114.554 -0.235 0.000 3.067 88 T HA 0.241 4.590 4.350 -0.001 0.000 0.257 88 T C 0.380 175.018 174.700 -0.102 0.000 1.105 88 T CA 0.006 62.029 62.100 -0.129 0.000 1.104 88 T CB 0.236 69.030 68.868 -0.124 0.000 0.925 88 T HN 0.558 nan 8.240 nan 0.000 0.498 89 A N 0.622 123.356 122.820 -0.144 0.000 2.594 89 A HA 0.677 4.996 4.320 -0.001 0.000 0.296 89 A C -1.208 176.318 177.584 -0.096 0.000 1.056 89 A CA -0.984 51.005 52.037 -0.079 0.000 0.693 89 A CB 1.065 20.029 19.000 -0.061 0.000 1.278 89 A HN 0.204 nan 8.150 nan 0.000 0.408 90 M N 3.503 123.100 119.600 -0.004 0.000 2.135 90 M HA 0.307 4.786 4.480 -0.001 0.000 0.345 90 M C -0.549 175.778 176.300 0.045 0.000 1.340 90 M CA -0.836 54.486 55.300 0.037 0.000 1.162 90 M CB -0.205 32.492 32.600 0.161 0.000 1.570 90 M HN 0.655 nan 8.290 nan 0.000 0.454 91 D N 2.895 123.318 120.400 0.039 0.000 2.163 91 D HA 0.168 4.807 4.640 -0.001 0.000 0.248 91 D C -0.358 176.015 176.300 0.122 0.000 1.035 91 D CA -0.488 53.550 54.000 0.062 0.000 0.872 91 D CB 1.109 41.929 40.800 0.034 0.000 1.183 91 D HN 0.483 nan 8.370 nan 0.000 0.445 92 D N 1.128 121.583 120.400 0.092 0.000 2.203 92 D HA -0.179 4.461 4.640 -0.001 0.000 0.199 92 D C 2.048 178.409 176.300 0.103 0.000 0.997 92 D CA 1.248 55.302 54.000 0.091 0.000 0.863 92 D CB 0.038 40.873 40.800 0.059 0.000 0.928 92 D HN 0.458 nan 8.370 nan 0.000 0.458 93 V N -1.419 118.562 119.914 0.112 0.000 2.427 93 V HA -0.173 3.946 4.120 -0.001 0.000 0.248 93 V C 2.053 178.225 176.094 0.130 0.000 1.051 93 V CA 1.249 63.611 62.300 0.104 0.000 1.048 93 V CB -0.814 31.069 31.823 0.100 0.000 0.666 93 V HN 0.142 nan 8.190 nan 0.000 0.456 94 W N 0.146 121.444 121.300 -0.003 0.000 2.436 94 W HA 0.163 4.823 4.660 -0.001 0.000 0.284 94 W C 2.305 178.824 176.519 0.000 0.000 1.225 94 W CA 1.604 58.944 57.345 -0.008 0.000 1.271 94 W CB -0.082 29.364 29.460 -0.024 0.000 1.114 94 W HN 0.203 nan 8.180 nan 0.000 0.559 95 L N -0.008 121.333 121.223 0.196 0.000 2.093 95 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 95 L C 2.576 179.472 176.870 0.044 0.000 1.085 95 L CA 1.216 56.133 54.840 0.128 0.000 0.755 95 L CB -0.724 41.417 42.059 0.137 0.000 0.904 95 L HN -0.139 nan 8.230 nan 0.000 0.435 96 K N 0.189 120.605 120.400 0.027 0.000 2.103 96 K HA -0.180 4.139 4.320 -0.001 0.000 0.204 96 K C 2.141 178.708 176.600 -0.055 0.000 1.052 96 K CA 1.025 57.311 56.287 -0.002 0.000 0.945 96 K CB 0.005 32.509 32.500 0.007 0.000 0.722 96 K HN 0.084 nan 8.250 nan 0.000 0.443 97 L N 0.937 122.078 121.223 -0.136 0.000 2.083 97 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 97 L C 2.105 178.830 176.870 -0.242 0.000 1.083 97 L CA 1.281 55.977 54.840 -0.240 0.000 0.752 97 L CB -0.343 41.431 42.059 -0.475 0.000 0.899 97 L HN -0.063 nan 8.230 nan 0.000 0.433 98 V N -1.715 118.057 119.914 -0.235 0.000 2.307 98 V HA -0.234 3.886 4.120 -0.001 0.000 0.245 98 V C 2.378 178.451 176.094 -0.036 0.000 1.045 98 V CA 1.509 63.709 62.300 -0.166 0.000 1.024 98 V CB -0.383 31.369 31.823 -0.118 0.000 0.651 98 V HN 0.268 nan 8.190 nan 0.000 0.449 99 V N 0.269 120.198 119.914 0.025 0.000 2.295 99 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 99 V C 2.189 178.378 176.094 0.157 0.000 1.049 99 V CA 2.134 64.513 62.300 0.131 0.000 1.024 99 V CB -0.768 31.108 31.823 0.089 0.000 0.648 99 V HN 0.521 nan 8.190 nan 0.000 0.447 100 D N -0.630 119.806 120.400 0.060 0.000 2.264 100 D HA -0.144 4.496 4.640 -0.001 0.000 0.208 100 D C 2.154 178.468 176.300 0.024 0.000 0.966 100 D CA 0.931 54.962 54.000 0.052 0.000 0.864 100 D CB -0.108 40.696 40.800 0.008 0.000 0.933 100 D HN 0.440 nan 8.370 nan 0.000 0.499 101 Q N 1.046 120.835 119.800 -0.020 0.000 2.062 101 Q HA -0.071 4.269 4.340 -0.001 0.000 0.196 101 Q C 1.726 177.690 176.000 -0.060 0.000 0.967 101 Q CA 1.291 57.062 55.803 -0.053 0.000 0.832 101 Q CB -0.052 28.628 28.738 -0.098 0.000 0.899 101 Q HN 0.267 nan 8.270 nan 0.000 0.442 102 E N 0.121 120.283 120.200 -0.064 0.000 2.110 102 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 102 E C 1.451 177.845 176.600 -0.343 0.000 0.988 102 E CA 1.209 57.481 56.400 -0.213 0.000 0.804 102 E CB -0.099 29.459 29.700 -0.236 0.000 0.745 102 E HN 0.439 nan 8.360 nan 0.000 0.458 103 D N 0.644 121.005 120.400 -0.065 0.000 2.097 103 D HA -0.090 4.549 4.640 -0.001 0.000 0.197 103 D C 1.824 178.127 176.300 0.005 0.000 0.984 103 D CA 1.419 55.473 54.000 0.091 0.000 0.826 103 D CB -0.072 40.916 40.800 0.313 0.000 0.973 103 D HN 0.110 nan 8.370 nan 0.000 0.460 104 A N -0.122 122.697 122.820 -0.003 0.000 2.168 104 A HA -0.080 4.239 4.320 -0.001 0.000 0.215 104 A C 1.601 179.165 177.584 -0.033 0.000 1.152 104 A CA 1.150 53.182 52.037 -0.010 0.000 0.716 104 A CB -0.164 18.831 19.000 -0.008 0.000 0.794 104 A HN 0.150 nan 8.150 nan 0.000 0.465 105 D N -1.242 119.114 120.400 -0.072 0.000 2.350 105 D HA 0.209 4.848 4.640 -0.001 0.000 0.213 105 D C 1.319 177.567 176.300 -0.088 0.000 1.031 105 D CA 1.100 55.055 54.000 -0.074 0.000 0.861 105 D CB 0.290 41.039 40.800 -0.085 0.000 0.926 105 D HN 0.549 nan 8.370 nan 0.000 0.520 106 G N 1.661 110.396 108.800 -0.108 0.000 2.132 106 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.234 106 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.234 106 G C 1.035 175.841 174.900 -0.156 0.000 0.989 106 G CA -0.107 44.938 45.100 -0.092 0.000 0.676 106 G HN 0.298 nan 8.290 nan 0.000 0.522 107 R N -1.105 119.186 120.500 -0.348 0.000 2.323 107 R HA 0.233 4.572 4.340 -0.001 0.000 0.198 107 R C -0.122 175.898 176.300 -0.468 0.000 0.988 107 R CA 0.554 56.373 56.100 -0.469 0.000 1.041 107 R CB 0.026 29.930 30.300 -0.658 0.000 0.926 107 R HN 0.335 nan 8.270 nan 0.000 0.476 108 F N -1.287 118.669 119.950 0.011 0.000 2.493 108 F HA 0.377 4.904 4.527 -0.001 0.000 0.329 108 F C 0.820 176.626 175.800 0.009 0.000 1.126 108 F CA -1.574 56.432 58.000 0.010 0.000 0.937 108 F CB 1.529 40.534 39.000 0.008 0.000 1.146 108 F HN -0.203 nan 8.300 nan 0.000 0.442 109 A N 1.567 124.508 122.820 0.201 0.000 1.935 109 A HA 0.199 4.518 4.320 -0.001 0.000 0.214 109 A C 0.881 178.520 177.584 0.091 0.000 1.178 109 A CA 1.383 53.486 52.037 0.110 0.000 0.640 109 A CB -0.382 18.666 19.000 0.079 0.000 0.825 109 A HN 0.692 nan 8.150 nan 0.000 0.447 110 T N -4.887 109.722 114.554 0.091 0.000 2.887 110 T HA 0.539 4.888 4.350 -0.001 0.000 0.292 110 T C -2.476 172.236 174.700 0.020 0.000 1.087 110 T CA -1.306 60.822 62.100 0.046 0.000 1.009 110 T CB 1.897 70.778 68.868 0.023 0.000 1.203 110 T HN -0.059 nan 8.240 nan 0.000 0.518 111 P HA -0.027 nan 4.420 nan 0.000 0.225 111 P C 1.161 178.406 177.300 -0.091 0.000 1.156 111 P CA 0.746 63.820 63.100 -0.044 0.000 0.787 111 P CB 0.203 31.889 31.700 -0.023 0.000 0.802 112 E N 0.732 120.893 120.200 -0.065 0.000 2.358 112 E HA -0.037 4.312 4.350 -0.001 0.000 0.195 112 E C 1.632 178.169 176.600 -0.103 0.000 1.010 112 E CA 0.818 57.174 56.400 -0.073 0.000 0.856 112 E CB -0.489 29.186 29.700 -0.040 0.000 0.795 112 E HN 0.111 nan 8.360 nan 0.000 0.504 113 A N 1.731 124.487 122.820 -0.108 0.000 2.021 113 A HA -0.042 4.277 4.320 -0.001 0.000 0.216 113 A C 2.165 179.520 177.584 -0.383 0.000 1.163 113 A CA 1.127 53.097 52.037 -0.111 0.000 0.676 113 A CB -0.327 18.689 19.000 0.026 0.000 0.818 113 A HN 0.235 nan 8.150 nan 0.000 0.453 114 K N -0.032 119.993 120.400 -0.626 0.000 2.076 114 K HA 0.057 4.377 4.320 -0.001 0.000 0.204 114 K C 2.055 178.272 176.600 -0.638 0.000 1.051 114 K CA 1.083 56.609 56.287 -1.267 0.000 0.949 114 K CB -0.291 31.720 32.500 -0.815 0.000 0.726 114 K HN 0.281 nan 8.250 nan 0.000 0.443 115 A N 1.142 123.764 122.820 -0.331 0.000 1.930 115 A HA -0.016 4.304 4.320 -0.001 0.000 0.217 115 A C 2.322 179.823 177.584 -0.138 0.000 1.175 115 A CA 1.582 53.510 52.037 -0.182 0.000 0.627 115 A CB -0.722 18.209 19.000 -0.115 0.000 0.815 115 A HN 0.472 nan 8.150 nan 0.000 0.443 116 A N 0.290 123.026 122.820 -0.140 0.000 1.972 116 A HA -0.218 4.102 4.320 -0.001 0.000 0.219 116 A C 1.907 179.462 177.584 -0.048 0.000 1.169 116 A CA 2.009 54.000 52.037 -0.076 0.000 0.635 116 A CB -0.746 18.219 19.000 -0.060 0.000 0.810 116 A HN 0.688 nan 8.150 nan 0.000 0.446 117 N N -0.508 118.134 118.700 -0.096 0.000 2.300 117 N HA -0.140 4.599 4.740 -0.001 0.000 0.179 117 N C 1.440 176.969 175.510 0.031 0.000 1.016 117 N CA 1.462 54.514 53.050 0.004 0.000 0.876 117 N CB -0.174 38.340 38.487 0.044 0.000 0.979 117 N HN 0.441 nan 8.380 nan 0.000 0.432 118 D N 0.354 120.734 120.400 -0.034 0.000 2.084 118 D HA -0.189 4.450 4.640 -0.001 0.000 0.196 118 D C 1.784 178.119 176.300 0.057 0.000 0.985 118 D CA 1.506 55.514 54.000 0.013 0.000 0.826 118 D CB -0.106 40.676 40.800 -0.029 0.000 0.978 118 D HN 0.442 nan 8.370 nan 0.000 0.456 119 K N -0.387 120.035 120.400 0.036 0.000 2.209 119 K HA 0.041 4.360 4.320 -0.001 0.000 0.204 119 K C 2.130 178.806 176.600 0.126 0.000 1.048 119 K CA 1.514 57.840 56.287 0.065 0.000 0.940 119 K CB -0.785 31.730 32.500 0.024 0.000 0.729 119 K HN 0.143 nan 8.250 nan 0.000 0.451 120 G N 1.017 109.889 108.800 0.121 0.000 2.408 120 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 120 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 120 G C 1.643 176.750 174.900 0.346 0.000 1.150 120 G CA 0.641 45.856 45.100 0.193 0.000 0.776 120 G HN 0.369 nan 8.290 nan 0.000 0.542 121 R N 0.122 120.779 120.500 0.262 0.000 2.057 121 R HA 0.065 4.405 4.340 -0.001 0.000 0.229 121 R C 2.483 178.956 176.300 0.288 0.000 1.136 121 R CA 1.289 57.560 56.100 0.285 0.000 0.952 121 R CB -0.232 30.187 30.300 0.200 0.000 0.848 121 R HN 0.143 nan 8.270 nan 0.000 0.430 122 K N -0.228 120.295 120.400 0.204 0.000 2.218 122 K HA -0.195 4.125 4.320 -0.001 0.000 0.205 122 K C 1.630 178.309 176.600 0.131 0.000 1.046 122 K CA 1.606 57.980 56.287 0.145 0.000 0.933 122 K CB -0.335 32.228 32.500 0.105 0.000 0.728 122 K HN 0.175 nan 8.250 nan 0.000 0.454 123 F N -0.350 119.627 119.950 0.045 0.000 2.084 123 F HA -0.137 4.389 4.527 -0.001 0.000 0.296 123 F C 1.612 177.341 175.800 -0.118 0.000 1.111 123 F CA 1.420 59.389 58.000 -0.051 0.000 1.224 123 F CB -0.358 38.601 39.000 -0.069 0.000 0.991 123 F HN -0.056 nan 8.300 nan 0.000 0.471 124 F N 0.459 120.330 119.950 -0.131 0.000 2.186 124 F HA -0.057 4.470 4.527 -0.001 0.000 0.299 124 F C 2.531 178.061 175.800 -0.450 0.000 1.090 124 F CA 1.266 59.072 58.000 -0.324 0.000 1.307 124 F CB -1.120 37.879 39.000 -0.001 0.000 1.019 124 F HN 0.112 nan 8.300 nan 0.000 0.489 125 A N 0.054 122.853 122.820 -0.035 0.000 1.835 125 A HA -0.216 4.103 4.320 -0.001 0.000 0.215 125 A C 2.039 179.516 177.584 -0.178 0.000 1.199 125 A CA 2.076 54.070 52.037 -0.072 0.000 0.615 125 A CB -1.015 18.044 19.000 0.099 0.000 0.838 125 A HN 0.274 nan 8.150 nan 0.000 0.444 126 D N -0.710 119.581 120.400 -0.181 0.000 2.265 126 D HA -0.140 4.499 4.640 -0.001 0.000 0.208 126 D C 1.897 177.978 176.300 -0.365 0.000 0.977 126 D CA 0.870 54.737 54.000 -0.221 0.000 0.871 126 D CB -0.253 40.441 40.800 -0.177 0.000 0.925 126 D HN 0.371 nan 8.370 nan 0.000 0.485 127 M N 0.011 119.279 119.600 -0.553 0.000 2.067 127 M HA -0.167 4.313 4.480 -0.001 0.000 0.260 127 M C 2.050 177.960 176.300 -0.650 0.000 1.069 127 M CA 1.435 56.300 55.300 -0.725 0.000 1.117 127 M CB -0.381 31.595 32.600 -1.040 0.000 1.334 127 M HN 0.178 nan 8.290 nan 0.000 0.407 128 H N -1.707 117.089 119.070 -0.456 0.000 2.384 128 H HA -0.008 4.547 4.556 -0.001 0.000 0.300 128 H C 2.161 177.345 175.328 -0.239 0.000 1.057 128 H CA 1.037 56.873 56.048 -0.352 0.000 1.370 128 H CB -0.302 29.187 29.762 -0.456 0.000 1.417 128 H HN 0.335 nan 8.280 nan 0.000 0.527 129 R N 1.195 121.632 120.500 -0.105 0.000 2.070 129 R HA -0.103 4.236 4.340 -0.001 0.000 0.232 129 R C 2.147 178.320 176.300 -0.212 0.000 1.138 129 R CA 1.669 57.722 56.100 -0.078 0.000 0.936 129 R CB 0.231 30.507 30.300 -0.040 0.000 0.839 129 R HN 0.168 nan 8.270 nan 0.000 0.429 130 K N -0.633 119.591 120.400 -0.294 0.000 2.063 130 K HA -0.011 4.309 4.320 -0.001 0.000 0.204 130 K C 1.742 177.965 176.600 -0.629 0.000 1.039 130 K CA 1.218 57.268 56.287 -0.395 0.000 0.957 130 K CB 0.038 32.403 32.500 -0.225 0.000 0.764 130 K HN 0.153 nan 8.250 nan 0.000 0.447 131 D N 1.291 121.429 120.400 -0.437 0.000 2.083 131 D HA -0.153 4.486 4.640 -0.001 0.000 0.199 131 D C 1.990 178.097 176.300 -0.322 0.000 0.980 131 D CA 1.282 55.071 54.000 -0.351 0.000 0.851 131 D CB -0.510 40.112 40.800 -0.296 0.000 0.997 131 D HN -0.009 nan 8.370 nan 0.000 0.449 132 L N -0.285 120.776 121.223 -0.270 0.000 2.201 132 L HA -0.059 4.280 4.340 -0.001 0.000 0.212 132 L C 0.398 177.274 176.870 0.010 0.000 1.105 132 L CA 0.834 55.603 54.840 -0.117 0.000 0.775 132 L CB -0.645 41.353 42.059 -0.101 0.000 0.913 132 L HN 0.211 nan 8.230 nan 0.000 0.440 133 H N 0.064 119.120 119.070 -0.023 0.000 2.770 133 H HA -0.154 4.401 4.556 -0.001 0.000 0.309 133 H C 0.027 175.374 175.328 0.032 0.000 1.206 133 H CA 0.944 56.993 56.048 0.002 0.000 1.147 133 H CB -1.502 28.256 29.762 -0.007 0.000 1.422 133 H HN 0.661 nan 8.280 nan 0.000 0.420 134 D N -0.194 120.291 120.400 0.141 0.000 2.673 134 D HA -0.009 4.631 4.640 -0.001 0.000 0.278 134 D C 1.043 177.442 176.300 0.165 0.000 1.393 134 D CA 0.238 54.323 54.000 0.143 0.000 0.805 134 D CB -0.063 40.821 40.800 0.139 0.000 1.110 134 D HN 0.356 nan 8.370 nan 0.000 0.476 135 D N 1.203 121.706 120.400 0.173 0.000 2.221 135 D HA -0.198 4.442 4.640 -0.001 0.000 0.204 135 D C 1.637 178.059 176.300 0.204 0.000 0.982 135 D CA 1.063 55.208 54.000 0.242 0.000 0.857 135 D CB -0.136 40.796 40.800 0.220 0.000 0.934 135 D HN 0.249 nan 8.370 nan 0.000 0.475 136 A N 0.893 123.786 122.820 0.121 0.000 1.898 136 A HA -0.162 4.158 4.320 -0.001 0.000 0.216 136 A C 2.241 179.869 177.584 0.074 0.000 1.181 136 A CA 1.239 53.319 52.037 0.071 0.000 0.620 136 A CB -0.320 18.709 19.000 0.048 0.000 0.819 136 A HN 0.031 nan 8.150 nan 0.000 0.442 137 E N -1.223 119.033 120.200 0.094 0.000 2.072 137 E HA -0.169 4.180 4.350 -0.001 0.000 0.190 137 E C 1.683 178.341 176.600 0.097 0.000 0.982 137 E CA 0.982 57.431 56.400 0.081 0.000 0.803 137 E CB -0.428 29.320 29.700 0.080 0.000 0.755 137 E HN 0.830 nan 8.360 nan 0.000 0.453 138 W N 1.213 122.445 121.300 -0.113 0.000 2.338 138 W HA -0.143 4.517 4.660 -0.001 0.000 0.304 138 W C 2.097 178.541 176.519 -0.125 0.000 1.212 138 W CA 1.697 58.907 57.345 -0.224 0.000 1.264 138 W CB -0.444 28.676 29.460 -0.566 0.000 1.142 138 W HN -0.007 nan 8.180 nan 0.000 0.512 139 M N 0.050 119.533 119.600 -0.195 0.000 2.175 139 M HA -0.102 4.377 4.480 -0.001 0.000 0.264 139 M C 2.292 178.503 176.300 -0.150 0.000 1.063 139 M CA 1.770 56.858 55.300 -0.353 0.000 1.119 139 M CB -0.721 31.760 32.600 -0.199 0.000 1.377 139 M HN 0.125 nan 8.290 nan 0.000 0.415 140 A N 0.251 123.057 122.820 -0.023 0.000 1.969 140 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 140 A C 2.060 179.724 177.584 0.133 0.000 1.169 140 A CA 1.467 53.558 52.037 0.091 0.000 0.635 140 A CB -0.412 18.654 19.000 0.110 0.000 0.810 140 A HN 0.386 nan 8.150 nan 0.000 0.445 141 K N -0.490 119.925 120.400 0.026 0.000 2.097 141 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 141 K C 2.141 178.777 176.600 0.062 0.000 1.050 141 K CA 1.294 57.604 56.287 0.038 0.000 0.938 141 K CB -0.053 32.450 32.500 0.006 0.000 0.718 141 K HN 0.448 nan 8.250 nan 0.000 0.442 142 Q N 0.092 119.870 119.800 -0.037 0.000 2.224 142 Q HA -0.080 4.259 4.340 -0.001 0.000 0.203 142 Q C 2.122 178.275 176.000 0.254 0.000 0.970 142 Q CA 0.974 56.798 55.803 0.035 0.000 0.865 142 Q CB -0.073 28.564 28.738 -0.168 0.000 0.922 142 Q HN 0.165 nan 8.270 nan 0.000 0.445 143 V N -0.184 119.876 119.914 0.243 0.000 2.591 143 V HA -0.188 3.931 4.120 -0.001 0.000 0.249 143 V C 1.712 177.845 176.094 0.065 0.000 1.053 143 V CA 1.194 63.652 62.300 0.263 0.000 1.068 143 V CB -0.652 31.314 31.823 0.238 0.000 0.689 143 V HN 0.208 nan 8.190 nan 0.000 0.462 144 Y N -0.396 119.899 120.300 -0.009 0.000 2.439 144 Y HA -0.072 4.477 4.550 -0.001 0.000 0.292 144 Y C 2.135 177.993 175.900 -0.071 0.000 1.130 144 Y CA 1.201 59.256 58.100 -0.076 0.000 1.254 144 Y CB -0.041 38.395 38.460 -0.040 0.000 1.000 144 Y HN 0.171 nan 8.280 nan 0.000 0.554 145 L N -0.434 120.862 121.223 0.122 0.000 2.156 145 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 145 L C 1.976 178.865 176.870 0.033 0.000 1.095 145 L CA 1.444 56.337 54.840 0.088 0.000 0.770 145 L CB -0.284 41.848 42.059 0.122 0.000 0.914 145 L HN 0.202 nan 8.230 nan 0.000 0.439 146 N N -1.366 117.331 118.700 -0.005 0.000 2.216 146 N HA -0.165 4.574 4.740 -0.001 0.000 0.183 146 N C 1.713 177.134 175.510 -0.148 0.000 1.017 146 N CA 1.212 54.217 53.050 -0.076 0.000 0.861 146 N CB 0.152 38.555 38.487 -0.139 0.000 0.986 146 N HN 0.140 nan 8.380 nan 0.000 0.428 147 V N 0.141 119.798 119.914 -0.430 0.000 2.343 147 V HA -0.126 3.993 4.120 -0.001 0.000 0.247 147 V C 2.354 178.336 176.094 -0.185 0.000 1.051 147 V CA 2.006 63.945 62.300 -0.601 0.000 1.036 147 V CB -1.191 30.152 31.823 -0.801 0.000 0.654 147 V HN 0.484 nan 8.190 nan 0.000 0.451 148 G N -0.145 108.592 108.800 -0.104 0.000 2.422 148 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.218 148 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.218 148 G C 1.436 176.331 174.900 -0.008 0.000 1.146 148 G CA 1.213 46.295 45.100 -0.029 0.000 0.769 148 G HN 0.591 nan 8.290 nan 0.000 0.547 149 N N -0.689 118.017 118.700 0.009 0.000 2.142 149 N HA -0.069 4.671 4.740 -0.001 0.000 0.186 149 N C 1.826 177.355 175.510 0.032 0.000 1.023 149 N CA 0.896 53.960 53.050 0.024 0.000 0.852 149 N CB -0.284 38.229 38.487 0.042 0.000 0.998 149 N HN 0.236 nan 8.380 nan 0.000 0.424 150 F N 0.847 120.744 119.950 -0.089 0.000 2.146 150 F HA 0.036 4.562 4.527 -0.001 0.000 0.298 150 F C 1.744 177.501 175.800 -0.072 0.000 1.096 150 F CA 1.045 59.004 58.000 -0.068 0.000 1.275 150 F CB -0.145 38.867 39.000 0.021 0.000 1.008 150 F HN 0.061 nan 8.300 nan 0.000 0.480 151 L N -0.675 120.541 121.223 -0.012 0.000 2.017 151 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 151 L C 2.380 179.165 176.870 -0.141 0.000 1.073 151 L CA 0.936 55.725 54.840 -0.085 0.000 0.745 151 L CB -0.807 41.233 42.059 -0.032 0.000 0.894 151 L HN 0.232 nan 8.230 nan 0.000 0.432 152 L N 0.100 121.261 121.223 -0.103 0.000 2.093 152 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 152 L C 2.291 179.080 176.870 -0.135 0.000 1.085 152 L CA 1.932 56.716 54.840 -0.093 0.000 0.755 152 L CB -1.018 41.008 42.059 -0.054 0.000 0.904 152 L HN 0.122 nan 8.230 nan 0.000 0.435 153 G N -0.688 108.000 108.800 -0.187 0.000 2.433 153 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.216 153 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.216 153 G C 1.590 176.311 174.900 -0.297 0.000 1.186 153 G CA 1.490 46.453 45.100 -0.229 0.000 0.779 153 G HN 0.455 nan 8.290 nan 0.000 0.543 154 V N -0.898 118.743 119.914 -0.456 0.000 2.515 154 V HA 0.136 4.255 4.120 -0.001 0.000 0.250 154 V C 2.896 178.851 176.094 -0.231 0.000 1.058 154 V CA 1.867 63.921 62.300 -0.410 0.000 1.064 154 V CB -0.939 30.556 31.823 -0.546 0.000 0.675 154 V HN 0.398 nan 8.190 nan 0.000 0.461 155 A N 0.752 123.459 122.820 -0.189 0.000 1.969 155 A HA 0.156 4.476 4.320 -0.001 0.000 0.218 155 A C 2.438 179.971 177.584 -0.085 0.000 1.169 155 A CA 1.984 53.954 52.037 -0.112 0.000 0.635 155 A CB -0.941 18.004 19.000 -0.091 0.000 0.810 155 A HN 0.987 nan 8.150 nan 0.000 0.445 156 A N -0.671 122.088 122.820 -0.101 0.000 2.066 156 A HA 0.143 4.462 4.320 -0.001 0.000 0.218 156 A C 1.935 179.475 177.584 -0.073 0.000 1.157 156 A CA 1.077 53.068 52.037 -0.076 0.000 0.670 156 A CB -0.394 18.558 19.000 -0.080 0.000 0.804 156 A HN 0.460 nan 8.150 nan 0.000 0.453 157 L N -1.755 119.411 121.223 -0.096 0.000 2.509 157 L HA 0.196 4.536 4.340 -0.001 0.000 0.222 157 L C 1.627 178.470 176.870 -0.045 0.000 1.123 157 L CA 0.655 55.446 54.840 -0.082 0.000 0.856 157 L CB 0.051 42.038 42.059 -0.120 0.000 0.985 157 L HN 0.566 nan 8.230 nan 0.000 0.456 158 G N -0.399 108.381 108.800 -0.034 0.000 2.144 158 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.218 158 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.218 158 G C -0.089 174.839 174.900 0.046 0.000 0.988 158 G CA -0.505 44.608 45.100 0.022 0.000 0.659 158 G HN 0.019 nan 8.290 nan 0.000 0.522 159 L N 0.795 121.989 121.223 -0.048 0.000 2.387 159 L HA 0.659 4.998 4.340 -0.001 0.000 0.266 159 L C 0.078 176.905 176.870 -0.071 0.000 1.059 159 L CA -0.705 54.061 54.840 -0.123 0.000 0.801 159 L CB 0.992 42.931 42.059 -0.199 0.000 1.223 159 L HN 0.057 nan 8.230 nan 0.000 0.456 160 D N 0.565 120.936 120.400 -0.049 0.000 2.185 160 D HA 0.709 5.348 4.640 -0.001 0.000 0.247 160 D C -0.599 175.742 176.300 0.068 0.000 1.027 160 D CA -0.063 53.919 54.000 -0.030 0.000 0.861 160 D CB 2.688 43.486 40.800 -0.004 0.000 1.202 160 D HN 0.634 nan 8.370 nan 0.000 0.453 161 A N 1.037 123.858 122.820 0.002 0.000 2.593 161 A HA 0.711 5.031 4.320 -0.001 0.000 0.290 161 A C -1.621 176.009 177.584 0.078 0.000 1.126 161 A CA -0.712 51.403 52.037 0.130 0.000 0.695 161 A CB 2.128 21.164 19.000 0.060 0.000 1.290 161 A HN 0.336 nan 8.150 nan 0.000 0.414 162 V N 1.628 121.624 119.914 0.137 0.000 2.697 162 V HA 0.610 4.729 4.120 -0.001 0.000 0.300 162 V C -2.897 173.230 176.094 0.055 0.000 1.115 162 V CA -1.704 60.644 62.300 0.079 0.000 0.912 162 V CB 2.599 34.501 31.823 0.132 0.000 1.024 162 V HN 0.771 nan 8.190 nan 0.000 0.431 163 P HA 0.416 nan 4.420 nan 0.000 0.276 163 P C -0.819 176.496 177.300 0.024 0.000 1.235 163 P CA 0.082 63.176 63.100 -0.010 0.000 0.772 163 P CB 0.915 32.599 31.700 -0.027 0.000 0.871 164 I N 3.222 123.795 120.570 0.005 0.000 2.439 164 I HA 0.208 4.377 4.170 -0.001 0.000 0.285 164 I C 1.077 177.284 176.117 0.150 0.000 1.021 164 I CA -0.296 61.037 61.300 0.056 0.000 1.091 164 I CB 2.150 40.146 38.000 -0.007 0.000 1.242 164 I HN 0.301 nan 8.210 nan 0.000 0.439 165 E N 3.784 124.104 120.200 0.200 0.000 2.431 165 E HA 0.096 4.446 4.350 -0.001 0.000 0.200 165 E C 1.241 177.913 176.600 0.121 0.000 0.995 165 E CA -0.129 56.412 56.400 0.234 0.000 0.915 165 E CB 0.704 30.509 29.700 0.174 0.000 0.930 165 E HN 0.752 nan 8.360 nan 0.000 0.496 166 G N 2.266 111.143 108.800 0.128 0.000 2.821 166 G HA2 0.334 4.294 3.960 -0.001 0.000 0.289 166 G HA3 0.334 4.294 3.960 -0.001 0.000 0.289 166 G C -0.502 174.156 174.900 -0.404 0.000 0.771 166 G CA 0.017 45.097 45.100 -0.034 0.000 1.908 166 G HN 0.125 nan 8.290 nan 0.000 0.539 167 F N -0.521 118.753 119.950 -1.127 0.000 2.725 167 F HA 0.436 4.963 4.527 -0.001 0.000 0.309 167 F C -1.358 173.959 175.800 -0.805 0.000 1.132 167 F CA -1.738 55.712 58.000 -0.917 0.000 0.957 167 F CB 1.342 40.115 39.000 -0.377 0.000 1.286 167 F HN 0.116 nan 8.300 nan 0.000 0.440 168 D N 2.216 122.361 120.400 -0.425 0.000 2.352 168 D HA 0.367 5.006 4.640 -0.001 0.000 0.245 168 D C 0.989 177.201 176.300 -0.148 0.000 1.224 168 D CA 0.620 54.488 54.000 -0.221 0.000 0.879 168 D CB 1.940 42.783 40.800 0.072 0.000 1.057 168 D HN 0.848 nan 8.370 nan 0.000 0.491 169 A N 4.132 126.743 122.820 -0.349 0.000 1.933 169 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 169 A C 2.118 179.729 177.584 0.045 0.000 1.175 169 A CA 1.673 53.645 52.037 -0.108 0.000 0.628 169 A CB -0.374 18.515 19.000 -0.184 0.000 0.814 169 A HN 0.646 nan 8.150 nan 0.000 0.444 170 A N -0.236 122.592 122.820 0.012 0.000 1.972 170 A HA -0.071 4.248 4.320 -0.001 0.000 0.219 170 A C 2.084 179.711 177.584 0.071 0.000 1.169 170 A CA 1.560 53.623 52.037 0.042 0.000 0.635 170 A CB -0.525 18.492 19.000 0.029 0.000 0.810 170 A HN 0.525 nan 8.150 nan 0.000 0.446 171 I N -0.911 119.711 120.570 0.086 0.000 2.277 171 I HA -0.121 4.048 4.170 -0.001 0.000 0.243 171 I C 2.385 178.585 176.117 0.139 0.000 1.094 171 I CA 0.439 61.798 61.300 0.098 0.000 1.393 171 I CB -0.209 37.850 38.000 0.099 0.000 1.078 171 I HN 0.258 nan 8.210 nan 0.000 0.417 172 L N 0.966 122.307 121.223 0.197 0.000 2.046 172 L HA -0.247 4.092 4.340 -0.001 0.000 0.208 172 L C 2.030 179.069 176.870 0.282 0.000 1.077 172 L CA 2.176 57.175 54.840 0.265 0.000 0.747 172 L CB -1.095 41.139 42.059 0.292 0.000 0.896 172 L HN 0.259 nan 8.230 nan 0.000 0.432 173 D N -0.042 120.479 120.400 0.202 0.000 2.097 173 D HA -0.128 4.511 4.640 -0.001 0.000 0.195 173 D C 2.186 178.582 176.300 0.159 0.000 0.989 173 D CA 1.575 55.679 54.000 0.173 0.000 0.827 173 D CB 0.042 40.913 40.800 0.119 0.000 0.966 173 D HN 0.396 nan 8.370 nan 0.000 0.456 174 A N 0.667 123.556 122.820 0.115 0.000 1.969 174 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 174 A C 2.090 179.701 177.584 0.046 0.000 1.169 174 A CA 1.766 53.845 52.037 0.071 0.000 0.635 174 A CB -0.433 18.596 19.000 0.049 0.000 0.810 174 A HN 0.149 nan 8.150 nan 0.000 0.445 175 E N -0.837 119.396 120.200 0.054 0.000 2.150 175 E HA -0.084 4.265 4.350 -0.001 0.000 0.193 175 E C 0.846 177.296 176.600 -0.250 0.000 0.985 175 E CA 1.159 57.501 56.400 -0.097 0.000 0.814 175 E CB -0.343 29.294 29.700 -0.104 0.000 0.752 175 E HN 0.594 nan 8.360 nan 0.000 0.466 176 F N -0.844 119.117 119.950 0.018 0.000 2.653 176 F HA 0.353 4.880 4.527 -0.001 0.000 0.304 176 F C 1.491 177.305 175.800 0.023 0.000 1.092 176 F CA 0.261 58.272 58.000 0.018 0.000 1.279 176 F CB 0.850 39.861 39.000 0.019 0.000 1.044 176 F HN 0.152 nan 8.300 nan 0.000 0.564 177 G N 0.996 109.877 108.800 0.136 0.000 2.233 177 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.270 177 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.270 177 G C 1.239 176.205 174.900 0.109 0.000 1.011 177 G CA 0.740 45.896 45.100 0.093 0.000 0.762 177 G HN 0.465 nan 8.290 nan 0.000 0.511 178 L N -0.279 121.034 121.223 0.150 0.000 2.042 178 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 178 L C 3.112 180.044 176.870 0.103 0.000 1.076 178 L CA 2.332 57.263 54.840 0.151 0.000 0.749 178 L CB -0.594 41.564 42.059 0.166 0.000 0.893 178 L HN 0.530 nan 8.230 nan 0.000 0.432 179 K N 0.766 121.209 120.400 0.071 0.000 2.034 179 K HA -0.241 4.078 4.320 -0.001 0.000 0.214 179 K C 1.631 178.227 176.600 -0.007 0.000 1.051 179 K CA 1.937 58.240 56.287 0.028 0.000 0.931 179 K CB -0.726 31.792 32.500 0.029 0.000 0.715 179 K HN 0.508 nan 8.250 nan 0.000 0.446 180 E N 1.562 121.764 120.200 0.004 0.000 2.516 180 E HA -0.094 4.255 4.350 -0.001 0.000 0.199 180 E C 1.067 177.648 176.600 -0.032 0.000 1.069 180 E CA 0.808 57.199 56.400 -0.014 0.000 0.876 180 E CB 0.043 29.743 29.700 -0.000 0.000 0.843 180 E HN 0.399 nan 8.360 nan 0.000 0.530 181 K N 0.040 120.423 120.400 -0.029 0.000 2.358 181 K HA 0.150 4.469 4.320 -0.001 0.000 0.200 181 K C 0.547 176.969 176.600 -0.295 0.000 1.030 181 K CA 0.407 56.662 56.287 -0.053 0.000 1.097 181 K CB 0.870 33.420 32.500 0.084 0.000 0.862 181 K HN 0.244 nan 8.250 nan 0.000 0.534 182 G N 1.541 110.160 108.800 -0.301 0.000 2.204 182 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.244 182 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.244 182 G C -0.633 173.823 174.900 -0.740 0.000 1.062 182 G CA -0.075 44.729 45.100 -0.494 0.000 0.798 182 G HN 0.264 nan 8.290 nan 0.000 0.496 183 Y N -1.207 119.030 120.300 -0.105 0.000 2.609 183 Y HA 0.735 5.284 4.550 -0.001 0.000 0.342 183 Y C 0.419 176.298 175.900 -0.034 0.000 1.058 183 Y CA -0.736 57.310 58.100 -0.091 0.000 1.055 183 Y CB 2.365 40.764 38.460 -0.102 0.000 1.292 183 Y HN 0.200 nan 8.280 nan 0.000 0.476 184 T N 0.559 115.217 114.554 0.172 0.000 3.071 184 T HA 0.302 4.652 4.350 -0.001 0.000 0.311 184 T C -0.895 173.885 174.700 0.134 0.000 1.042 184 T CA -1.206 60.967 62.100 0.122 0.000 1.028 184 T CB 1.157 70.074 68.868 0.082 0.000 1.068 184 T HN 0.635 nan 8.240 nan 0.000 0.451 185 S N 2.705 118.494 115.700 0.148 0.000 2.549 185 S HA 0.423 4.892 4.470 -0.001 0.000 0.283 185 S C 0.654 175.419 174.600 0.275 0.000 1.320 185 S CA -0.623 57.688 58.200 0.185 0.000 1.058 185 S CB 0.522 63.864 63.200 0.237 0.000 0.882 185 S HN 0.677 nan 8.310 nan 0.000 0.498 186 L N 1.809 123.196 121.223 0.273 0.000 2.713 186 L HA 0.362 4.701 4.340 -0.001 0.000 0.223 186 L C -0.643 176.406 176.870 0.298 0.000 1.040 186 L CA -0.020 54.980 54.840 0.267 0.000 0.894 186 L CB 0.541 42.712 42.059 0.187 0.000 1.361 186 L HN 0.516 nan 8.230 nan 0.000 0.490 187 V N 0.501 120.487 119.914 0.119 0.000 2.760 187 V HA 0.435 4.555 4.120 -0.001 0.000 0.309 187 V C -0.731 175.293 176.094 -0.117 0.000 1.077 187 V CA -0.704 61.580 62.300 -0.026 0.000 0.910 187 V CB 2.772 34.375 31.823 -0.366 0.000 1.008 187 V HN -0.229 nan 8.190 nan 0.000 0.424 188 V N 4.585 124.345 119.914 -0.256 0.000 2.417 188 V HA 0.523 4.642 4.120 -0.001 0.000 0.291 188 V C -0.446 175.555 176.094 -0.155 0.000 1.024 188 V CA -0.518 61.586 62.300 -0.327 0.000 0.861 188 V CB 1.972 33.422 31.823 -0.622 0.000 0.985 188 V HN 0.615 nan 8.190 nan 0.000 0.436 189 V N 7.796 127.663 119.914 -0.079 0.000 2.325 189 V HA 0.363 4.482 4.120 -0.001 0.000 0.280 189 V C -2.533 173.535 176.094 -0.044 0.000 1.016 189 V CA -1.781 60.514 62.300 -0.007 0.000 0.818 189 V CB 1.788 33.695 31.823 0.139 0.000 1.019 189 V HN 0.724 nan 8.190 nan 0.000 0.434 190 P HA 0.325 nan 4.420 nan 0.000 0.281 190 P C -0.693 176.480 177.300 -0.211 0.000 1.252 190 P CA -0.055 62.891 63.100 -0.256 0.000 0.778 190 P CB 1.428 32.871 31.700 -0.428 0.000 0.895 191 V N 1.516 121.320 119.914 -0.184 0.000 2.735 191 V HA 1.013 5.132 4.120 -0.001 0.000 0.310 191 V C -0.136 175.907 176.094 -0.085 0.000 1.061 191 V CA -0.003 62.270 62.300 -0.044 0.000 0.913 191 V CB 1.578 33.420 31.823 0.032 0.000 1.005 191 V HN 0.776 nan 8.190 nan 0.000 0.428 192 G N 3.631 112.469 108.800 0.065 0.000 2.586 192 G HA2 0.366 4.326 3.960 -0.001 0.000 0.105 192 G HA3 0.366 4.326 3.960 -0.001 0.000 0.105 192 G C -1.371 173.448 174.900 -0.134 0.000 1.129 192 G CA -0.471 44.622 45.100 -0.012 0.000 1.127 192 G HN 0.996 nan 8.290 nan 0.000 0.532 193 H N 1.072 120.325 119.070 0.305 0.000 2.667 193 H HA 0.375 4.930 4.556 -0.001 0.000 0.353 193 H C -0.371 175.010 175.328 0.090 0.000 1.072 193 H CA -0.416 55.724 56.048 0.152 0.000 1.214 193 H CB 1.438 31.232 29.762 0.054 0.000 1.600 193 H HN 0.784 nan 8.280 nan 0.000 0.527 194 H N 1.260 120.338 119.070 0.014 0.000 2.690 194 H HA 0.230 4.785 4.556 -0.001 0.000 0.365 194 H C -0.326 174.983 175.328 -0.032 0.000 1.142 194 H CA -0.263 55.694 56.048 -0.153 0.000 1.417 194 H CB 0.880 30.562 29.762 -0.133 0.000 1.446 194 H HN 0.542 nan 8.280 nan 0.000 0.599 195 S N 1.251 116.914 115.700 -0.062 0.000 2.745 195 S HA 0.245 4.715 4.470 -0.001 0.000 0.292 195 S C 1.543 176.138 174.600 -0.010 0.000 1.133 195 S CA -0.314 57.842 58.200 -0.074 0.000 0.998 195 S CB 1.189 64.391 63.200 0.004 0.000 1.087 195 S HN 0.705 nan 8.310 nan 0.000 0.551 196 V N -1.848 118.058 119.914 -0.013 0.000 2.867 196 V HA -0.026 4.094 4.120 -0.001 0.000 0.260 196 V C 1.600 177.735 176.094 0.068 0.000 1.099 196 V CA 1.720 64.040 62.300 0.034 0.000 1.122 196 V CB -1.421 30.411 31.823 0.016 0.000 0.708 196 V HN 0.787 nan 8.190 nan 0.000 0.490 197 E N 0.709 120.948 120.200 0.065 0.000 2.482 197 E HA 0.041 4.390 4.350 -0.001 0.000 0.196 197 E C 0.726 177.376 176.600 0.084 0.000 1.047 197 E CA 0.466 56.922 56.400 0.092 0.000 0.869 197 E CB -0.348 29.405 29.700 0.088 0.000 0.836 197 E HN 0.753 nan 8.360 nan 0.000 0.520 198 D N -0.004 120.410 120.400 0.023 0.000 2.435 198 D HA -0.047 4.592 4.640 -0.001 0.000 0.230 198 D C 0.561 176.765 176.300 -0.160 0.000 1.215 198 D CA -0.360 53.554 54.000 -0.143 0.000 0.947 198 D CB -0.128 40.634 40.800 -0.063 0.000 1.048 198 D HN 0.049 nan 8.370 nan 0.000 0.512 199 F N 2.567 122.522 119.950 0.009 0.000 2.293 199 F HA -0.002 4.524 4.527 -0.001 0.000 0.300 199 F C 1.652 177.420 175.800 -0.053 0.000 1.086 199 F CA 0.225 58.215 58.000 -0.016 0.000 1.375 199 F CB -0.933 38.066 39.000 -0.001 0.000 1.045 199 F HN 0.213 nan 8.300 nan 0.000 0.516 200 N N 1.059 119.520 118.700 -0.399 0.000 2.453 200 N HA -0.043 4.697 4.740 -0.001 0.000 0.183 200 N C 1.751 177.046 175.510 -0.359 0.000 1.041 200 N CA 0.961 53.903 53.050 -0.180 0.000 0.900 200 N CB -0.311 38.084 38.487 -0.154 0.000 0.961 200 N HN 0.394 nan 8.380 nan 0.000 0.443 201 A N -1.019 121.461 122.820 -0.567 0.000 2.119 201 A HA -0.017 4.303 4.320 -0.001 0.000 0.216 201 A C 1.898 179.205 177.584 -0.463 0.000 1.152 201 A CA 1.625 53.085 52.037 -0.962 0.000 0.708 201 A CB -0.511 17.947 19.000 -0.903 0.000 0.805 201 A HN 0.474 nan 8.150 nan 0.000 0.460 202 T N -3.421 110.999 114.554 -0.224 0.000 3.010 202 T HA 0.471 4.820 4.350 -0.001 0.000 0.257 202 T C 0.421 175.086 174.700 -0.057 0.000 1.020 202 T CA -0.320 61.715 62.100 -0.108 0.000 0.938 202 T CB -0.280 68.566 68.868 -0.037 0.000 1.049 202 T HN 0.147 nan 8.240 nan 0.000 0.522 203 L N 2.294 123.493 121.223 -0.040 0.000 2.418 203 L HA 0.484 4.824 4.340 -0.001 0.000 0.265 203 L C -2.037 174.823 176.870 -0.017 0.000 1.143 203 L CA -2.320 52.522 54.840 0.003 0.000 0.809 203 L CB 0.278 42.374 42.059 0.061 0.000 1.124 203 L HN 0.049 nan 8.230 nan 0.000 0.456 204 P HA 0.154 nan 4.420 nan 0.000 0.275 204 P C -0.955 176.347 177.300 0.005 0.000 1.228 204 P CA -0.517 62.580 63.100 -0.005 0.000 0.786 204 P CB 0.588 32.288 31.700 0.000 0.000 0.927 205 K N 1.070 121.471 120.400 0.003 0.000 2.237 205 K HA 0.407 4.727 4.320 -0.001 0.000 0.270 205 K C -0.290 176.320 176.600 0.016 0.000 1.015 205 K CA -0.148 56.147 56.287 0.013 0.000 0.949 205 K CB 0.281 32.787 32.500 0.011 0.000 0.976 205 K HN 0.376 nan 8.250 nan 0.000 0.472 206 S N 3.246 118.959 115.700 0.022 0.000 2.672 206 S HA 0.529 4.998 4.470 -0.001 0.000 0.291 206 S C -1.472 173.141 174.600 0.022 0.000 1.145 206 S CA -0.926 57.287 58.200 0.020 0.000 1.013 206 S CB 0.613 63.826 63.200 0.022 0.000 1.017 206 S HN 0.549 nan 8.310 nan 0.000 0.487 207 R N 2.533 123.044 120.500 0.018 0.000 2.740 207 R HA 0.488 4.827 4.340 -0.001 0.000 0.273 207 R C -1.268 175.042 176.300 0.016 0.000 0.998 207 R CA -0.910 55.201 56.100 0.019 0.000 0.900 207 R CB 0.858 31.168 30.300 0.017 0.000 1.223 207 R HN 0.518 nan 8.270 nan 0.000 0.466 208 L N 3.293 124.526 121.223 0.017 0.000 2.467 208 L HA 0.257 4.596 4.340 -0.001 0.000 0.270 208 L C -1.603 175.275 176.870 0.013 0.000 1.205 208 L CA -1.070 53.779 54.840 0.015 0.000 0.828 208 L CB -0.436 41.633 42.059 0.015 0.000 1.101 208 L HN 0.431 nan 8.230 nan 0.000 0.479 209 P HA 0.107 nan 4.420 nan 0.000 0.274 209 P C -0.186 177.121 177.300 0.011 0.000 1.231 209 P CA -0.413 62.694 63.100 0.011 0.000 0.790 209 P CB 0.513 32.218 31.700 0.009 0.000 0.951 210 Q N 1.030 120.836 119.800 0.011 0.000 2.291 210 Q HA -0.170 4.169 4.340 -0.001 0.000 0.205 210 Q C 1.395 177.402 176.000 0.011 0.000 0.970 210 Q CA 1.534 57.344 55.803 0.012 0.000 0.876 210 Q CB -0.475 28.270 28.738 0.011 0.000 0.935 210 Q HN 0.604 nan 8.270 nan 0.000 0.455 211 N N -0.066 118.640 118.700 0.010 0.000 2.609 211 N HA -0.110 4.629 4.740 -0.001 0.000 0.190 211 N C 1.073 176.589 175.510 0.010 0.000 1.157 211 N CA 0.988 54.044 53.050 0.010 0.000 0.918 211 N CB -0.058 38.434 38.487 0.009 0.000 0.978 211 N HN 0.310 nan 8.380 nan 0.000 0.448 212 I N -1.046 119.530 120.570 0.011 0.000 3.565 212 I HA 0.009 4.178 4.170 -0.001 0.000 0.287 212 I C 1.733 177.858 176.117 0.013 0.000 1.193 212 I CA 0.941 62.248 61.300 0.012 0.000 1.402 212 I CB -0.234 37.773 38.000 0.012 0.000 1.284 212 I HN 0.240 nan 8.210 nan 0.000 0.454 213 T N -0.726 113.836 114.554 0.014 0.000 3.054 213 T HA 0.198 4.547 4.350 -0.001 0.000 0.259 213 T C 0.566 175.276 174.700 0.016 0.000 1.092 213 T CA 0.287 62.396 62.100 0.015 0.000 1.121 213 T CB -0.010 68.867 68.868 0.016 0.000 0.912 213 T HN 0.018 nan 8.240 nan 0.000 0.489 214 L N 1.397 122.629 121.223 0.015 0.000 2.334 214 L HA 0.586 4.925 4.340 -0.001 0.000 0.276 214 L C -0.946 175.933 176.870 0.014 0.000 1.014 214 L CA -0.359 54.490 54.840 0.015 0.000 0.815 214 L CB 2.306 44.373 42.059 0.015 0.000 1.268 214 L HN 0.020 nan 8.230 nan 0.000 0.428 215 T N 2.817 117.380 114.554 0.015 0.000 2.906 215 T HA 0.328 4.678 4.350 -0.001 0.000 0.302 215 T C -0.814 173.895 174.700 0.015 0.000 1.002 215 T CA -0.543 61.566 62.100 0.015 0.000 0.988 215 T CB 1.095 69.972 68.868 0.015 0.000 0.972 215 T HN 0.476 nan 8.240 nan 0.000 0.447 216 E N 2.166 122.374 120.200 0.014 0.000 2.216 216 E HA 0.643 4.993 4.350 -0.001 0.000 0.279 216 E C -0.160 176.448 176.600 0.013 0.000 0.997 216 E CA -0.676 55.732 56.400 0.014 0.000 0.817 216 E CB 1.424 31.131 29.700 0.012 0.000 1.096 216 E HN 0.514 nan 8.360 nan 0.000 0.393 217 V N 0.000 119.922 119.914 0.014 0.000 2.409 217 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 217 V CA 0.000 62.308 62.300 0.014 0.000 1.235 217 V CB 0.000 31.832 31.823 0.014 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556