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 1kui_1_A DATA FIRST_RESID 3 DATA SEQUENCE QRFPQRYIEL AIVVDHGMYT KYSSNFKKIR KRVHQMVSNI NEMCRPLNIA DATA SEQUENCE ITLALLDVWS EKDFITVQAD APTTAGLFGD WRERVLLKKK NHDHAQLLTD DATA SEQUENCE TNFARNTIGW AYVGRMcDEK YSVAVVKDHS SKVFMVAVTM THELGHNLGM DATA SEQUENCE EHDDKDKcKC DTCIMSAVIS DKQSKLFSDc SKDYYQTFLT NDNPQcILNA DATA SEQUENCE P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.961 176.000 -0.065 0.000 1.003 3 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 3 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 4 R N 0.385 120.808 120.500 -0.128 0.000 2.148 4 R HA 0.115 4.467 4.340 0.020 0.000 0.223 4 R C -0.195 175.755 176.300 -0.584 0.000 1.088 4 R CA 1.206 57.068 56.100 -0.396 0.000 0.985 4 R CB 0.383 30.346 30.300 -0.562 0.000 0.880 4 R HN 0.332 nan 8.270 nan 0.000 0.451 5 F N 0.993 120.961 119.950 0.030 0.000 2.538 5 F HA 0.509 5.048 4.527 0.020 0.000 0.325 5 F C -1.919 173.890 175.800 0.014 0.000 1.066 5 F CA -2.993 55.026 58.000 0.031 0.000 0.946 5 F CB 1.608 40.682 39.000 0.123 0.000 1.199 5 F HN -0.058 nan 8.300 nan 0.000 0.473 6 P HA 0.052 nan 4.420 nan 0.000 0.276 6 P C -1.227 176.122 177.300 0.082 0.000 1.244 6 P CA -0.497 62.662 63.100 0.098 0.000 0.801 6 P CB 0.967 32.705 31.700 0.064 0.000 1.006 7 Q N 1.902 121.711 119.800 0.015 0.000 2.300 7 Q HA 0.081 4.433 4.340 0.020 0.000 0.280 7 Q C -0.378 175.512 176.000 -0.183 0.000 1.033 7 Q CA 0.923 56.661 55.803 -0.108 0.000 0.903 7 Q CB 0.208 28.881 28.738 -0.109 0.000 1.195 7 Q HN 0.250 nan 8.270 nan 0.000 0.386 8 R N 2.974 123.276 120.500 -0.329 0.000 2.855 8 R HA 0.509 4.861 4.340 0.020 0.000 0.266 8 R C -1.291 174.670 176.300 -0.565 0.000 1.034 8 R CA -0.765 55.179 56.100 -0.259 0.000 0.944 8 R CB 1.349 31.662 30.300 0.021 0.000 1.219 8 R HN 0.705 nan 8.270 nan 0.000 0.474 9 Y N 0.192 120.531 120.300 0.065 0.000 2.421 9 Y HA 0.542 5.104 4.550 0.020 0.000 0.339 9 Y C -0.001 175.931 175.900 0.053 0.000 0.996 9 Y CA -0.613 57.518 58.100 0.051 0.000 1.046 9 Y CB 2.006 40.495 38.460 0.049 0.000 1.226 9 Y HN 0.293 nan 8.280 nan 0.000 0.445 10 I N 3.184 123.856 120.570 0.170 0.000 2.410 10 I HA 0.332 4.513 4.170 0.020 0.000 0.286 10 I C -0.912 175.290 176.117 0.142 0.000 1.009 10 I CA -0.803 60.578 61.300 0.134 0.000 1.111 10 I CB 1.723 39.760 38.000 0.061 0.000 1.262 10 I HN 0.562 nan 8.210 nan 0.000 0.443 11 E N 6.789 127.084 120.200 0.159 0.000 2.089 11 E HA 0.432 4.794 4.350 0.020 0.000 0.284 11 E C -0.880 175.835 176.600 0.191 0.000 1.023 11 E CA -0.208 56.283 56.400 0.152 0.000 0.819 11 E CB 1.003 30.790 29.700 0.144 0.000 1.076 11 E HN 0.420 nan 8.360 nan 0.000 0.396 12 L N 2.068 123.380 121.223 0.149 0.000 2.334 12 L HA 0.646 4.998 4.340 0.020 0.000 0.277 12 L C 0.146 177.055 176.870 0.065 0.000 1.075 12 L CA -0.958 53.977 54.840 0.160 0.000 0.804 12 L CB 1.275 43.409 42.059 0.125 0.000 1.174 12 L HN 0.478 nan 8.230 nan 0.000 0.438 13 A N 4.375 127.197 122.820 0.003 0.000 2.318 13 A HA 0.773 5.105 4.320 0.020 0.000 0.324 13 A C -0.712 176.873 177.584 0.000 0.000 1.170 13 A CA -0.481 51.451 52.037 -0.175 0.000 0.810 13 A CB 0.832 19.426 19.000 -0.677 0.000 1.198 13 A HN 0.470 nan 8.150 nan 0.000 0.484 14 I N 3.111 123.684 120.570 0.006 0.000 2.436 14 I HA 0.370 4.552 4.170 0.020 0.000 0.289 14 I C -0.547 175.571 176.117 0.002 0.000 1.010 14 I CA -0.621 60.689 61.300 0.017 0.000 1.098 14 I CB 1.422 39.412 38.000 -0.016 0.000 1.266 14 I HN 0.291 nan 8.210 nan 0.000 0.434 15 V N 6.930 126.820 119.914 -0.041 0.000 2.417 15 V HA 0.423 4.555 4.120 0.020 0.000 0.291 15 V C 0.034 175.905 176.094 -0.372 0.000 1.024 15 V CA -0.761 61.417 62.300 -0.204 0.000 0.861 15 V CB 2.315 34.021 31.823 -0.194 0.000 0.985 15 V HN 0.411 nan 8.190 nan 0.000 0.436 16 V N 5.297 125.008 119.914 -0.339 0.000 2.350 16 V HA 0.311 4.443 4.120 0.020 0.000 0.276 16 V C 0.074 175.987 176.094 -0.302 0.000 1.028 16 V CA -0.709 61.445 62.300 -0.243 0.000 0.860 16 V CB 1.562 33.334 31.823 -0.085 0.000 0.990 16 V HN 1.051 nan 8.190 nan 0.000 0.453 17 D N 2.793 123.028 120.400 -0.276 0.000 2.414 17 D HA -0.015 4.637 4.640 0.020 0.000 0.251 17 D C 1.120 177.530 176.300 0.183 0.000 1.252 17 D CA -0.122 53.836 54.000 -0.071 0.000 0.999 17 D CB 0.557 41.329 40.800 -0.045 0.000 1.093 17 D HN 0.499 nan 8.370 nan 0.000 0.515 18 H N -0.663 118.539 119.070 0.220 0.000 2.387 18 H HA 0.046 4.614 4.556 0.019 0.000 0.299 18 H C 2.056 177.489 175.328 0.175 0.000 1.090 18 H CA 2.366 58.523 56.048 0.182 0.000 1.332 18 H CB -0.401 29.415 29.762 0.090 0.000 1.386 18 H HN 0.552 nan 8.280 nan 0.000 0.516 19 G N -0.027 108.824 108.800 0.085 0.000 2.418 19 G HA2 -0.300 3.672 3.960 0.020 0.000 0.217 19 G HA3 -0.300 3.672 3.960 0.020 0.000 0.217 19 G C 1.817 176.709 174.900 -0.013 0.000 1.158 19 G CA 0.799 45.898 45.100 -0.002 0.000 0.771 19 G HN 0.481 nan 8.290 nan 0.000 0.545 20 M N -0.911 118.710 119.600 0.035 0.000 2.175 20 M HA 0.016 4.508 4.480 0.020 0.000 0.264 20 M C 2.335 178.742 176.300 0.178 0.000 1.063 20 M CA 1.317 56.676 55.300 0.099 0.000 1.119 20 M CB -0.189 32.461 32.600 0.084 0.000 1.377 20 M HN 0.322 nan 8.290 nan 0.000 0.415 21 Y N 0.753 121.050 120.300 -0.005 0.000 2.165 21 Y HA -0.242 4.319 4.550 0.019 0.000 0.286 21 Y C 2.033 177.900 175.900 -0.055 0.000 1.155 21 Y CA 2.457 60.554 58.100 -0.005 0.000 1.164 21 Y CB -0.753 37.690 38.460 -0.027 0.000 0.978 21 Y HN 0.219 nan 8.280 nan 0.000 0.513 22 T N 0.689 115.164 114.554 -0.133 0.000 2.777 22 T HA -0.195 4.167 4.350 0.020 0.000 0.266 22 T C 1.854 176.434 174.700 -0.200 0.000 1.040 22 T CA 1.635 63.602 62.100 -0.222 0.000 1.141 22 T CB -0.295 68.466 68.868 -0.179 0.000 0.868 22 T HN 0.331 nan 8.240 nan 0.000 0.444 23 K N 0.354 120.652 120.400 -0.170 0.000 2.074 23 K HA -0.142 4.190 4.320 0.020 0.000 0.209 23 K C 0.711 177.041 176.600 -0.450 0.000 1.048 23 K CA 1.440 57.553 56.287 -0.289 0.000 0.926 23 K CB -0.214 32.105 32.500 -0.301 0.000 0.713 23 K HN 0.382 nan 8.250 nan 0.000 0.444 24 Y N 1.205 121.410 120.300 -0.158 0.000 2.676 24 Y HA 0.150 4.711 4.550 0.019 0.000 0.331 24 Y C 0.286 176.065 175.900 -0.202 0.000 1.128 24 Y CA 0.026 58.032 58.100 -0.156 0.000 1.360 24 Y CB 0.140 38.519 38.460 -0.135 0.000 1.176 24 Y HN 0.044 nan 8.280 nan 0.000 0.518 25 S N -0.755 114.840 115.700 -0.175 0.000 3.521 25 S HA -0.283 4.199 4.470 0.020 0.000 0.328 25 S C 0.844 175.282 174.600 -0.269 0.000 1.165 25 S CA 0.794 58.887 58.200 -0.178 0.000 0.941 25 S CB -1.852 61.285 63.200 -0.104 0.000 0.951 25 S HN 0.687 nan 8.310 nan 0.000 0.539 26 S N -0.611 114.757 115.700 -0.553 0.000 3.533 26 S HA -0.275 4.206 4.470 0.020 0.000 0.347 26 S C 0.013 174.315 174.600 -0.496 0.000 1.101 26 S CA 1.208 58.743 58.200 -1.108 0.000 1.009 26 S CB -1.436 61.401 63.200 -0.605 0.000 0.916 26 S HN 0.932 nan 8.310 nan 0.000 0.496 27 N N -0.242 118.311 118.700 -0.246 0.000 2.645 27 N HA 0.428 5.179 4.740 0.020 0.000 0.233 27 N C 0.832 176.385 175.510 0.072 0.000 1.058 27 N CA -0.540 52.499 53.050 -0.019 0.000 0.942 27 N CB 0.070 38.548 38.487 -0.016 0.000 1.210 27 N HN 0.232 nan 8.380 nan 0.000 0.512 28 F N 4.068 124.078 119.950 0.099 0.000 2.120 28 F HA -0.189 4.350 4.527 0.020 0.000 0.300 28 F C 1.771 177.605 175.800 0.057 0.000 1.095 28 F CA 1.626 59.709 58.000 0.139 0.000 1.249 28 F CB 0.191 39.289 39.000 0.163 0.000 0.995 28 F HN 0.437 nan 8.300 nan 0.000 0.480 29 K N 0.173 120.618 120.400 0.075 0.000 2.097 29 K HA -0.223 4.109 4.320 0.020 0.000 0.206 29 K C 2.187 178.693 176.600 -0.157 0.000 1.049 29 K CA 1.557 57.811 56.287 -0.055 0.000 0.933 29 K CB -0.340 32.197 32.500 0.062 0.000 0.717 29 K HN 0.310 nan 8.250 nan 0.000 0.442 30 K N 1.537 121.873 120.400 -0.107 0.000 2.057 30 K HA -0.118 4.213 4.320 0.020 0.000 0.207 30 K C 2.082 178.544 176.600 -0.229 0.000 1.049 30 K CA 1.089 57.307 56.287 -0.115 0.000 0.931 30 K CB -0.064 32.416 32.500 -0.033 0.000 0.714 30 K HN 0.022 nan 8.250 nan 0.000 0.440 31 I N 0.735 121.138 120.570 -0.279 0.000 2.179 31 I HA -0.280 3.902 4.170 0.020 0.000 0.242 31 I C 2.794 178.691 176.117 -0.367 0.000 1.088 31 I CA 1.241 62.319 61.300 -0.370 0.000 1.357 31 I CB -0.281 37.559 38.000 -0.266 0.000 1.051 31 I HN 0.234 nan 8.210 nan 0.000 0.409 32 R N 1.455 121.663 120.500 -0.487 0.000 2.091 32 R HA -0.250 4.101 4.340 0.020 0.000 0.238 32 R C 2.358 178.533 176.300 -0.208 0.000 1.136 32 R CA 1.903 57.773 56.100 -0.385 0.000 0.959 32 R CB -0.189 29.775 30.300 -0.560 0.000 0.856 32 R HN 0.260 nan 8.270 nan 0.000 0.437 33 K N 0.402 120.666 120.400 -0.227 0.000 2.057 33 K HA -0.218 4.114 4.320 0.020 0.000 0.207 33 K C 2.250 178.792 176.600 -0.096 0.000 1.049 33 K CA 1.639 57.834 56.287 -0.153 0.000 0.931 33 K CB -0.192 32.231 32.500 -0.128 0.000 0.714 33 K HN 0.106 nan 8.250 nan 0.000 0.440 34 R N 0.427 120.828 120.500 -0.164 0.000 2.081 34 R HA -0.097 4.255 4.340 0.020 0.000 0.235 34 R C 2.110 178.340 176.300 -0.116 0.000 1.131 34 R CA 1.497 57.494 56.100 -0.172 0.000 0.960 34 R CB -0.173 29.924 30.300 -0.339 0.000 0.856 34 R HN 0.102 nan 8.270 nan 0.000 0.436 35 V N 0.546 120.393 119.914 -0.111 0.000 2.343 35 V HA -0.258 3.874 4.120 0.020 0.000 0.247 35 V C 2.195 178.288 176.094 -0.001 0.000 1.051 35 V CA 1.895 64.158 62.300 -0.062 0.000 1.036 35 V CB -0.725 31.064 31.823 -0.058 0.000 0.654 35 V HN 0.481 nan 8.190 nan 0.000 0.451 36 H N -0.521 118.497 119.070 -0.087 0.000 2.353 36 H HA -0.199 4.368 4.556 0.020 0.000 0.300 36 H C 2.459 177.764 175.328 -0.037 0.000 1.090 36 H CA 1.954 57.973 56.048 -0.049 0.000 1.327 36 H CB 0.165 29.901 29.762 -0.043 0.000 1.383 36 H HN 0.471 nan 8.280 nan 0.000 0.508 37 Q N 0.476 120.318 119.800 0.070 0.000 2.170 37 Q HA -0.138 4.213 4.340 0.020 0.000 0.203 37 Q C 2.261 178.266 176.000 0.009 0.000 0.976 37 Q CA 0.970 56.792 55.803 0.032 0.000 0.858 37 Q CB 0.152 28.896 28.738 0.011 0.000 0.907 37 Q HN 0.455 nan 8.270 nan 0.000 0.433 38 M N -0.823 118.766 119.600 -0.019 0.000 2.086 38 M HA -0.179 4.313 4.480 0.020 0.000 0.261 38 M C 2.164 178.446 176.300 -0.030 0.000 1.067 38 M CA 1.163 56.441 55.300 -0.036 0.000 1.116 38 M CB -0.149 32.415 32.600 -0.060 0.000 1.348 38 M HN 0.062 nan 8.290 nan 0.000 0.407 39 V N -0.259 119.630 119.914 -0.042 0.000 2.332 39 V HA -0.253 3.878 4.120 0.020 0.000 0.248 39 V C 2.330 178.412 176.094 -0.019 0.000 1.055 39 V CA 2.089 64.361 62.300 -0.046 0.000 1.038 39 V CB -0.799 30.961 31.823 -0.106 0.000 0.651 39 V HN 0.440 nan 8.190 nan 0.000 0.450 40 S N 0.198 115.895 115.700 -0.005 0.000 2.400 40 S HA -0.191 4.291 4.470 0.020 0.000 0.232 40 S C 1.872 176.491 174.600 0.033 0.000 1.025 40 S CA 1.358 59.569 58.200 0.019 0.000 0.993 40 S CB -0.423 62.798 63.200 0.035 0.000 0.808 40 S HN 0.623 nan 8.310 nan 0.000 0.478 41 N N 1.234 119.957 118.700 0.038 0.000 2.171 41 N HA 0.092 4.843 4.740 0.020 0.000 0.184 41 N C 1.708 177.239 175.510 0.035 0.000 1.021 41 N CA 0.894 53.984 53.050 0.067 0.000 0.854 41 N CB -0.247 38.294 38.487 0.089 0.000 0.994 41 N HN 0.374 nan 8.380 nan 0.000 0.426 42 I N 1.316 121.887 120.570 0.000 0.000 2.208 42 I HA -0.279 3.903 4.170 0.020 0.000 0.245 42 I C 2.159 178.287 176.117 0.018 0.000 1.097 42 I CA 1.042 62.339 61.300 -0.005 0.000 1.363 42 I CB -0.340 37.655 38.000 -0.009 0.000 1.051 42 I HN 0.122 nan 8.210 nan 0.000 0.413 43 N N 0.978 119.689 118.700 0.019 0.000 2.120 43 N HA -0.277 4.475 4.740 0.020 0.000 0.188 43 N C 1.795 177.327 175.510 0.037 0.000 1.024 43 N CA 1.644 54.709 53.050 0.025 0.000 0.852 43 N CB -0.054 38.447 38.487 0.023 0.000 1.003 43 N HN 0.261 nan 8.380 nan 0.000 0.424 44 E N 0.184 120.411 120.200 0.044 0.000 2.110 44 E HA -0.116 4.245 4.350 0.020 0.000 0.193 44 E C 1.880 178.518 176.600 0.064 0.000 0.988 44 E CA 1.395 57.827 56.400 0.053 0.000 0.804 44 E CB -0.271 29.463 29.700 0.058 0.000 0.745 44 E HN 0.488 nan 8.360 nan 0.000 0.458 45 M N -0.707 118.930 119.600 0.063 0.000 2.296 45 M HA -0.099 4.393 4.480 0.020 0.000 0.265 45 M C 1.676 178.080 176.300 0.173 0.000 1.064 45 M CA 0.879 56.212 55.300 0.055 0.000 1.109 45 M CB 0.044 32.617 32.600 -0.046 0.000 1.396 45 M HN 0.231 nan 8.290 nan 0.000 0.430 46 C N -0.809 118.574 119.300 0.139 0.000 2.626 46 C HA 0.072 4.544 4.460 0.020 0.000 0.266 46 C C 2.481 177.498 174.990 0.045 0.000 1.317 46 C CA -0.151 58.931 59.018 0.108 0.000 1.716 46 C CB -1.361 26.378 27.740 -0.002 0.000 1.819 46 C HN 0.514 nan 8.230 nan 0.000 0.578 47 R N 2.302 122.841 120.500 0.065 0.000 2.091 47 R HA -0.134 4.218 4.340 0.020 0.000 0.238 47 R C -0.986 175.356 176.300 0.070 0.000 1.136 47 R CA 1.833 57.965 56.100 0.052 0.000 0.959 47 R CB -0.965 29.366 30.300 0.052 0.000 0.856 47 R HN 0.310 nan 8.270 nan 0.000 0.437 48 P HA -0.043 nan 4.420 nan 0.000 0.234 48 P C 0.348 177.747 177.300 0.165 0.000 1.167 48 P CA 0.968 64.147 63.100 0.133 0.000 0.763 48 P CB 0.132 31.927 31.700 0.157 0.000 0.835 49 L N -2.141 119.114 121.223 0.053 0.000 2.607 49 L HA 0.209 4.560 4.340 0.020 0.000 0.228 49 L C 0.414 177.310 176.870 0.043 0.000 1.123 49 L CA -0.065 54.733 54.840 -0.069 0.000 0.890 49 L CB -0.685 41.019 42.059 -0.591 0.000 1.103 49 L HN -0.011 nan 8.230 nan 0.000 0.468 50 N N 1.383 120.122 118.700 0.065 0.000 2.754 50 N HA -0.203 4.549 4.740 0.020 0.000 0.248 50 N C -0.617 174.863 175.510 -0.050 0.000 1.093 50 N CA 0.608 53.683 53.050 0.042 0.000 0.699 50 N CB -1.202 37.354 38.487 0.115 0.000 1.016 50 N HN 0.338 nan 8.380 nan 0.000 0.552 51 I N 0.289 120.803 120.570 -0.093 0.000 2.362 51 I HA 0.497 4.678 4.170 0.020 0.000 0.289 51 I C 0.649 176.709 176.117 -0.096 0.000 0.994 51 I CA -0.874 60.345 61.300 -0.135 0.000 1.158 51 I CB 1.736 39.636 38.000 -0.167 0.000 1.315 51 I HN 0.214 nan 8.210 nan 0.000 0.451 52 A N 8.052 130.802 122.820 -0.116 0.000 2.309 52 A HA 0.636 4.968 4.320 0.020 0.000 0.290 52 A C -0.333 177.283 177.584 0.054 0.000 1.206 52 A CA -0.337 51.698 52.037 -0.003 0.000 0.850 52 A CB 0.189 19.230 19.000 0.070 0.000 1.118 52 A HN 0.549 nan 8.150 nan 0.000 0.523 53 I N 3.614 124.211 120.570 0.045 0.000 2.339 53 I HA 0.367 4.549 4.170 0.020 0.000 0.290 53 I C 0.541 176.689 176.117 0.050 0.000 0.994 53 I CA 0.120 61.448 61.300 0.047 0.000 1.191 53 I CB 0.991 39.003 38.000 0.021 0.000 1.343 53 I HN 0.759 nan 8.210 nan 0.000 0.458 54 T N 3.658 118.250 114.554 0.063 0.000 2.924 54 T HA 0.625 4.987 4.350 0.020 0.000 0.291 54 T C -0.568 174.145 174.700 0.021 0.000 1.045 54 T CA -0.834 61.290 62.100 0.040 0.000 1.015 54 T CB 2.411 71.315 68.868 0.061 0.000 1.103 54 T HN 0.278 nan 8.240 nan 0.000 0.496 55 L N 2.195 123.402 121.223 -0.027 0.000 2.272 55 L HA 0.699 5.051 4.340 0.020 0.000 0.284 55 L C 1.129 177.994 176.870 -0.007 0.000 1.045 55 L CA -0.327 54.485 54.840 -0.048 0.000 0.842 55 L CB 0.041 41.997 42.059 -0.171 0.000 1.224 55 L HN 0.958 nan 8.230 nan 0.000 0.430 56 A N 4.855 127.690 122.820 0.025 0.000 1.970 56 A HA 0.263 4.594 4.320 0.020 0.000 0.216 56 A C 0.328 177.927 177.584 0.026 0.000 1.170 56 A CA 0.757 52.819 52.037 0.042 0.000 0.645 56 A CB -0.070 18.981 19.000 0.086 0.000 0.816 56 A HN 0.592 nan 8.150 nan 0.000 0.447 57 L N -1.402 119.817 121.223 -0.006 0.000 2.549 57 L HA 0.657 5.008 4.340 0.020 0.000 0.259 57 L C -1.835 175.043 176.870 0.013 0.000 0.934 57 L CA -0.624 54.215 54.840 -0.001 0.000 0.865 57 L CB 2.098 44.116 42.059 -0.068 0.000 1.352 57 L HN 0.115 nan 8.230 nan 0.000 0.410 58 L N 4.011 125.279 121.223 0.075 0.000 2.349 58 L HA 0.736 5.088 4.340 0.020 0.000 0.278 58 L C -1.584 175.382 176.870 0.160 0.000 0.996 58 L CA 0.092 54.992 54.840 0.100 0.000 0.825 58 L CB 1.552 43.689 42.059 0.130 0.000 1.243 58 L HN 0.707 nan 8.230 nan 0.000 0.412 59 D N 3.796 124.284 120.400 0.147 0.000 2.492 59 D HA 0.483 5.135 4.640 0.020 0.000 0.248 59 D C -1.476 174.918 176.300 0.157 0.000 1.101 59 D CA -0.136 53.998 54.000 0.223 0.000 0.840 59 D CB 1.921 42.912 40.800 0.318 0.000 1.209 59 D HN 0.307 nan 8.370 nan 0.000 0.524 60 V N 4.677 124.755 119.914 0.272 0.000 2.384 60 V HA 0.268 4.400 4.120 0.020 0.000 0.287 60 V C -0.278 176.018 176.094 0.335 0.000 1.020 60 V CA -0.882 61.557 62.300 0.232 0.000 0.850 60 V CB 1.284 33.328 31.823 0.368 0.000 0.987 60 V HN 0.561 nan 8.190 nan 0.000 0.436 61 W N 4.318 125.671 121.300 0.088 0.000 1.836 61 W HA 0.242 4.914 4.660 0.019 0.000 0.449 61 W C 1.566 178.015 176.519 -0.117 0.000 0.787 61 W CA -0.827 56.548 57.345 0.049 0.000 1.729 61 W CB -0.334 29.142 29.460 0.026 0.000 1.802 61 W HN 0.827 nan 8.180 nan 0.000 0.257 62 S N -1.024 114.605 115.700 -0.118 0.000 2.561 62 S HA -0.064 4.418 4.470 0.020 0.000 0.225 62 S C 1.095 175.559 174.600 -0.225 0.000 0.977 62 S CA 0.776 58.530 58.200 -0.743 0.000 0.926 62 S CB 0.196 63.020 63.200 -0.627 0.000 0.769 62 S HN 0.487 nan 8.310 nan 0.000 0.533 63 E N 1.072 121.197 120.200 -0.125 0.000 2.279 63 E HA 0.222 4.583 4.350 0.020 0.000 0.199 63 E C 0.239 176.419 176.600 -0.700 0.000 0.893 63 E CA 0.273 56.525 56.400 -0.247 0.000 0.978 63 E CB 0.440 30.041 29.700 -0.166 0.000 0.964 63 E HN 0.688 nan 8.360 nan 0.000 0.486 64 K N 0.461 120.423 120.400 -0.729 0.000 2.607 64 K HA 0.286 4.617 4.320 0.020 0.000 0.287 64 K C -1.799 174.277 176.600 -0.873 0.000 0.996 64 K CA -0.842 54.948 56.287 -0.828 0.000 0.876 64 K CB 1.552 33.654 32.500 -0.662 0.000 1.496 64 K HN -0.315 nan 8.250 nan 0.000 0.415 65 D N 1.257 121.305 120.400 -0.587 0.000 2.351 65 D HA 0.174 4.826 4.640 0.020 0.000 0.251 65 D C -0.019 175.679 176.300 -1.003 0.000 1.137 65 D CA -0.094 53.561 54.000 -0.575 0.000 0.879 65 D CB 0.367 41.100 40.800 -0.111 0.000 1.181 65 D HN 0.469 nan 8.370 nan 0.000 0.448 66 F N 1.223 120.375 119.950 -1.330 0.000 2.789 66 F HA 0.159 4.698 4.527 0.019 0.000 0.300 66 F C 1.125 176.563 175.800 -0.604 0.000 1.132 66 F CA -0.041 57.337 58.000 -1.037 0.000 1.404 66 F CB 0.090 38.229 39.000 -1.436 0.000 1.114 66 F HN 0.284 nan 8.300 nan 0.000 0.584 67 I N -4.343 116.056 120.570 -0.285 0.000 3.191 67 I HA 0.469 4.651 4.170 0.020 0.000 0.313 67 I C -0.575 175.557 176.117 0.025 0.000 1.193 67 I CA -0.985 60.309 61.300 -0.010 0.000 0.968 67 I CB 1.842 39.940 38.000 0.163 0.000 1.262 67 I HN -0.466 nan 8.210 nan 0.000 0.456 68 T N 3.042 117.631 114.554 0.059 0.000 2.782 68 T HA 0.288 4.650 4.350 0.020 0.000 0.298 68 T C 0.099 174.856 174.700 0.094 0.000 0.944 68 T CA -0.282 61.850 62.100 0.052 0.000 1.001 68 T CB 0.218 69.111 68.868 0.041 0.000 0.932 68 T HN 0.369 nan 8.240 nan 0.000 0.524 69 V N 6.567 126.541 119.914 0.101 0.000 2.287 69 V HA 0.110 4.241 4.120 0.020 0.000 0.246 69 V C 0.854 176.999 176.094 0.086 0.000 1.165 69 V CA -0.372 61.998 62.300 0.117 0.000 1.088 69 V CB -0.927 30.949 31.823 0.088 0.000 1.242 69 V HN 0.814 nan 8.190 nan 0.000 0.497 70 Q N 3.852 123.726 119.800 0.124 0.000 2.166 70 Q HA 0.734 5.085 4.340 0.020 0.000 0.226 70 Q C 1.271 177.379 176.000 0.180 0.000 0.989 70 Q CA -0.254 55.611 55.803 0.104 0.000 0.966 70 Q CB 1.607 30.389 28.738 0.073 0.000 1.173 70 Q HN 0.341 nan 8.270 nan 0.000 0.509 71 A N 0.365 123.262 122.820 0.128 0.000 1.933 71 A HA -0.163 4.168 4.320 0.020 0.000 0.218 71 A C 0.596 178.310 177.584 0.216 0.000 1.175 71 A CA 1.607 53.754 52.037 0.183 0.000 0.628 71 A CB -0.684 18.368 19.000 0.086 0.000 0.814 71 A HN 0.847 nan 8.150 nan 0.000 0.444 72 D N -0.861 119.579 120.400 0.067 0.000 2.338 72 D HA 0.499 5.151 4.640 0.020 0.000 0.255 72 D C 1.088 177.257 176.300 -0.219 0.000 1.237 72 D CA 0.556 54.508 54.000 -0.082 0.000 0.883 72 D CB 1.057 41.791 40.800 -0.110 0.000 1.087 72 D HN 0.201 nan 8.370 nan 0.000 0.485 73 A N 5.583 128.103 122.820 -0.500 0.000 1.902 73 A HA -0.039 4.293 4.320 0.020 0.000 0.217 73 A C -0.446 176.652 177.584 -0.810 0.000 1.181 73 A CA 0.886 52.380 52.037 -0.904 0.000 0.623 73 A CB -1.184 17.096 19.000 -1.199 0.000 0.818 73 A HN 0.564 nan 8.150 nan 0.000 0.443 74 P HA -0.112 nan 4.420 nan 0.000 0.215 74 P C 1.468 178.380 177.300 -0.648 0.000 1.153 74 P CA 1.907 64.103 63.100 -1.507 0.000 0.853 74 P CB -0.219 30.673 31.700 -1.346 0.000 0.788 75 T N -1.350 112.982 114.554 -0.371 0.000 2.746 75 T HA -0.122 4.240 4.350 0.020 0.000 0.267 75 T C 1.758 176.437 174.700 -0.036 0.000 1.039 75 T CA 1.940 63.959 62.100 -0.136 0.000 1.142 75 T CB -1.320 67.501 68.868 -0.078 0.000 0.866 75 T HN 0.173 nan 8.240 nan 0.000 0.444 76 T N 1.991 116.519 114.554 -0.042 0.000 2.788 76 T HA -0.039 4.323 4.350 0.020 0.000 0.268 76 T C 2.381 177.177 174.700 0.159 0.000 1.044 76 T CA 1.149 63.302 62.100 0.089 0.000 1.139 76 T CB -0.517 68.443 68.868 0.154 0.000 0.867 76 T HN 0.439 nan 8.240 nan 0.000 0.454 77 A N 1.271 124.132 122.820 0.068 0.000 1.933 77 A HA 0.125 4.456 4.320 0.020 0.000 0.218 77 A C 2.613 180.452 177.584 0.424 0.000 1.175 77 A CA 1.806 54.005 52.037 0.271 0.000 0.628 77 A CB -1.270 17.842 19.000 0.187 0.000 0.814 77 A HN 0.513 nan 8.150 nan 0.000 0.444 78 G N -0.220 108.770 108.800 0.316 0.000 2.402 78 G HA2 -0.124 3.847 3.960 0.020 0.000 0.216 78 G HA3 -0.124 3.847 3.960 0.020 0.000 0.216 78 G C 1.536 176.584 174.900 0.246 0.000 1.162 78 G CA 0.984 46.292 45.100 0.346 0.000 0.777 78 G HN 0.433 nan 8.290 nan 0.000 0.539 79 L N -0.820 120.545 121.223 0.236 0.000 2.093 79 L HA 0.054 4.406 4.340 0.020 0.000 0.208 79 L C 2.527 179.607 176.870 0.350 0.000 1.085 79 L CA 0.704 55.690 54.840 0.243 0.000 0.755 79 L CB -0.378 41.809 42.059 0.214 0.000 0.904 79 L HN 0.213 nan 8.230 nan 0.000 0.435 80 F N 1.040 121.139 119.950 0.248 0.000 2.146 80 F HA -0.055 4.483 4.527 0.018 0.000 0.298 80 F C 2.218 178.217 175.800 0.332 0.000 1.096 80 F CA 1.302 59.494 58.000 0.321 0.000 1.275 80 F CB -0.710 38.445 39.000 0.258 0.000 1.008 80 F HN -0.038 nan 8.300 nan 0.000 0.480 81 G N -0.195 108.701 108.800 0.161 0.000 2.422 81 G HA2 -0.264 3.708 3.960 0.020 0.000 0.218 81 G HA3 -0.264 3.708 3.960 0.020 0.000 0.218 81 G C 1.402 176.242 174.900 -0.100 0.000 1.146 81 G CA 1.039 46.107 45.100 -0.053 0.000 0.769 81 G HN 0.313 nan 8.290 nan 0.000 0.547 82 D N -0.358 120.047 120.400 0.009 0.000 2.097 82 D HA -0.106 4.546 4.640 0.020 0.000 0.195 82 D C 1.876 178.200 176.300 0.040 0.000 0.989 82 D CA 0.708 54.712 54.000 0.007 0.000 0.827 82 D CB -0.382 40.462 40.800 0.074 0.000 0.966 82 D HN 0.534 nan 8.370 nan 0.000 0.456 83 W N 2.040 123.313 121.300 -0.045 0.000 2.402 83 W HA -0.076 4.595 4.660 0.019 0.000 0.286 83 W C 2.289 178.749 176.519 -0.097 0.000 1.221 83 W CA 0.965 58.298 57.345 -0.020 0.000 1.257 83 W CB 0.055 29.588 29.460 0.120 0.000 1.120 83 W HN -0.201 nan 8.180 nan 0.000 0.551 84 R N 1.087 121.493 120.500 -0.157 0.000 2.081 84 R HA -0.202 4.149 4.340 0.020 0.000 0.235 84 R C 2.025 178.142 176.300 -0.304 0.000 1.131 84 R CA 2.112 58.007 56.100 -0.341 0.000 0.960 84 R CB -0.818 29.243 30.300 -0.399 0.000 0.856 84 R HN 0.410 nan 8.270 nan 0.000 0.436 85 E N 0.112 120.166 120.200 -0.243 0.000 2.072 85 E HA -0.166 4.196 4.350 0.020 0.000 0.190 85 E C 1.967 178.435 176.600 -0.220 0.000 0.982 85 E CA 0.918 57.191 56.400 -0.211 0.000 0.803 85 E CB 0.129 29.721 29.700 -0.181 0.000 0.755 85 E HN 0.305 nan 8.360 nan 0.000 0.453 86 R N -0.574 119.781 120.500 -0.242 0.000 2.161 86 R HA 0.020 4.372 4.340 0.020 0.000 0.213 86 R C 1.938 178.040 176.300 -0.331 0.000 1.055 86 R CA 0.834 56.794 56.100 -0.233 0.000 0.996 86 R CB 0.448 30.648 30.300 -0.166 0.000 0.901 86 R HN 0.089 nan 8.270 nan 0.000 0.456 87 V N -0.785 118.790 119.914 -0.566 0.000 3.054 87 V HA -0.009 4.122 4.120 0.020 0.000 0.227 87 V C 1.563 177.302 176.094 -0.592 0.000 1.252 87 V CA 0.144 62.040 62.300 -0.674 0.000 1.279 87 V CB -0.342 30.790 31.823 -1.152 0.000 1.118 87 V HN 0.043 nan 8.190 nan 0.000 0.504 88 L N 0.277 121.038 121.223 -0.770 0.000 2.012 88 L HA -0.083 4.268 4.340 0.020 0.000 0.210 88 L C 2.167 179.003 176.870 -0.057 0.000 1.073 88 L CA 1.983 56.599 54.840 -0.373 0.000 0.748 88 L CB -0.514 41.367 42.059 -0.296 0.000 0.891 88 L HN 0.232 nan 8.230 nan 0.000 0.431 89 L N -0.844 120.343 121.223 -0.059 0.000 2.265 89 L HA -0.180 4.172 4.340 0.020 0.000 0.215 89 L C 2.167 178.994 176.870 -0.070 0.000 1.117 89 L CA 0.706 55.515 54.840 -0.052 0.000 0.782 89 L CB -0.476 41.479 42.059 -0.174 0.000 0.914 89 L HN 0.224 nan 8.230 nan 0.000 0.441 90 K N 0.001 120.332 120.400 -0.114 0.000 2.305 90 K HA -0.025 4.307 4.320 0.020 0.000 0.199 90 K C 1.821 178.381 176.600 -0.067 0.000 1.047 90 K CA 0.736 56.965 56.287 -0.097 0.000 0.976 90 K CB 0.033 32.458 32.500 -0.125 0.000 0.765 90 K HN 0.355 nan 8.250 nan 0.000 0.474 91 K N 0.547 120.910 120.400 -0.062 0.000 2.098 91 K HA 0.021 4.353 4.320 0.020 0.000 0.203 91 K C 0.723 177.328 176.600 0.008 0.000 1.051 91 K CA 0.646 56.915 56.287 -0.031 0.000 0.957 91 K CB 0.359 32.840 32.500 -0.031 0.000 0.738 91 K HN -0.080 nan 8.250 nan 0.000 0.447 92 K N 1.086 121.514 120.400 0.046 0.000 2.570 92 K HA 0.117 4.448 4.320 0.020 0.000 0.256 92 K C -1.717 174.982 176.600 0.164 0.000 0.939 92 K CA -0.519 55.815 56.287 0.078 0.000 0.833 92 K CB 1.556 34.100 32.500 0.072 0.000 1.318 92 K HN -0.150 nan 8.250 nan 0.000 0.433 93 N N 2.703 121.459 118.700 0.093 0.000 2.492 93 N HA 0.092 4.844 4.740 0.020 0.000 0.260 93 N C -1.202 174.400 175.510 0.153 0.000 1.215 93 N CA 0.493 53.576 53.050 0.055 0.000 0.923 93 N CB 0.453 38.938 38.487 -0.003 0.000 1.092 93 N HN 0.656 nan 8.380 nan 0.000 0.448 94 H N -0.280 118.798 119.070 0.014 0.000 2.967 94 H HA 0.270 4.838 4.556 0.019 0.000 0.318 94 H C -0.905 174.458 175.328 0.057 0.000 1.375 94 H CA -0.655 55.417 56.048 0.041 0.000 1.132 94 H CB 0.677 30.468 29.762 0.048 0.000 1.848 94 H HN 0.432 nan 8.280 nan 0.000 0.524 95 D N -0.543 119.937 120.400 0.133 0.000 2.338 95 D HA 0.010 4.662 4.640 0.020 0.000 0.208 95 D C 0.289 176.718 176.300 0.215 0.000 0.997 95 D CA 1.082 55.151 54.000 0.116 0.000 0.880 95 D CB 0.998 41.892 40.800 0.157 0.000 0.980 95 D HN 0.515 nan 8.370 nan 0.000 0.509 96 H N -0.636 118.559 119.070 0.209 0.000 3.085 96 H HA 0.545 5.112 4.556 0.018 0.000 0.356 96 H C -1.872 173.653 175.328 0.329 0.000 1.178 96 H CA -0.506 55.676 56.048 0.223 0.000 1.214 96 H CB 2.092 31.950 29.762 0.160 0.000 1.881 96 H HN -0.053 nan 8.280 nan 0.000 0.538 97 A N 4.076 126.839 122.820 -0.096 0.000 2.386 97 A HA 0.526 4.858 4.320 0.020 0.000 0.311 97 A C -1.075 176.598 177.584 0.148 0.000 1.068 97 A CA -0.725 51.382 52.037 0.117 0.000 0.743 97 A CB 2.000 21.139 19.000 0.232 0.000 1.258 97 A HN 0.670 nan 8.150 nan 0.000 0.429 98 Q N 0.778 120.713 119.800 0.224 0.000 2.353 98 Q HA 0.507 4.859 4.340 0.020 0.000 0.268 98 Q C -1.547 174.392 176.000 -0.101 0.000 1.045 98 Q CA -0.919 54.960 55.803 0.126 0.000 0.811 98 Q CB 2.759 31.563 28.738 0.109 0.000 1.305 98 Q HN 0.634 nan 8.270 nan 0.000 0.447 99 L N 3.306 124.216 121.223 -0.521 0.000 2.264 99 L HA 0.418 4.770 4.340 0.020 0.000 0.289 99 L C -1.492 175.175 176.870 -0.339 0.000 1.044 99 L CA -0.116 54.258 54.840 -0.777 0.000 0.807 99 L CB 0.673 41.894 42.059 -1.398 0.000 1.192 99 L HN 0.548 nan 8.230 nan 0.000 0.425 100 L N 5.043 126.106 121.223 -0.266 0.000 2.295 100 L HA 0.663 5.014 4.340 0.020 0.000 0.285 100 L C 0.202 176.983 176.870 -0.149 0.000 1.035 100 L CA -0.181 54.573 54.840 -0.143 0.000 0.806 100 L CB 1.742 43.732 42.059 -0.115 0.000 1.214 100 L HN 0.716 nan 8.230 nan 0.000 0.426 101 T N -0.624 113.870 114.554 -0.100 0.000 2.843 101 T HA 0.221 4.583 4.350 0.020 0.000 0.302 101 T C -0.377 174.244 174.700 -0.131 0.000 1.232 101 T CA -0.591 61.430 62.100 -0.131 0.000 1.009 101 T CB 1.523 70.272 68.868 -0.199 0.000 1.254 101 T HN 0.737 nan 8.240 nan 0.000 0.504 102 D N 0.763 121.083 120.400 -0.134 0.000 2.363 102 D HA 0.122 4.774 4.640 0.020 0.000 0.214 102 D C 0.371 176.544 176.300 -0.213 0.000 1.093 102 D CA -0.111 53.812 54.000 -0.129 0.000 0.837 102 D CB -0.292 40.456 40.800 -0.087 0.000 0.948 102 D HN 0.412 nan 8.370 nan 0.000 0.507 103 T N 1.398 115.739 114.554 -0.354 0.000 2.908 103 T HA -0.055 4.307 4.350 0.020 0.000 0.301 103 T C 0.354 174.761 174.700 -0.488 0.000 1.019 103 T CA -0.061 61.767 62.100 -0.453 0.000 1.152 103 T CB 0.182 68.632 68.868 -0.696 0.000 0.966 103 T HN 0.200 nan 8.240 nan 0.000 0.540 104 N N 3.364 121.910 118.700 -0.256 0.000 2.739 104 N HA 0.123 4.875 4.740 0.020 0.000 0.266 104 N C -0.398 175.082 175.510 -0.050 0.000 1.168 104 N CA -0.433 52.539 53.050 -0.131 0.000 1.055 104 N CB -0.105 38.345 38.487 -0.063 0.000 1.393 104 N HN 0.459 nan 8.380 nan 0.000 0.514 105 F N 1.669 121.611 119.950 -0.013 0.000 2.595 105 F HA 0.014 4.555 4.527 0.024 0.000 0.359 105 F C 1.564 177.349 175.800 -0.025 0.000 1.147 105 F CA -0.902 57.084 58.000 -0.023 0.000 1.341 105 F CB 0.459 39.446 39.000 -0.022 0.000 1.104 105 F HN 0.340 nan 8.300 nan 0.000 0.603 106 A N 3.140 126.078 122.820 0.197 0.000 2.448 106 A HA 0.263 4.595 4.320 0.020 0.000 0.239 106 A C 0.851 178.468 177.584 0.055 0.000 1.080 106 A CA -0.359 51.726 52.037 0.081 0.000 0.779 106 A CB -0.005 19.017 19.000 0.038 0.000 1.026 106 A HN 0.978 nan 8.150 nan 0.000 0.499 107 R N 0.289 120.808 120.500 0.032 0.000 3.641 107 R HA -0.231 4.121 4.340 0.020 0.000 0.286 107 R C 0.310 176.627 176.300 0.027 0.000 1.153 107 R CA 0.829 56.942 56.100 0.022 0.000 0.775 107 R CB -2.394 27.912 30.300 0.010 0.000 1.215 107 R HN 1.038 nan 8.270 nan 0.000 0.474 108 N N -0.494 118.228 118.700 0.037 0.000 2.735 108 N HA -0.178 4.574 4.740 0.020 0.000 0.248 108 N C -0.898 174.629 175.510 0.028 0.000 1.083 108 N CA 0.958 54.025 53.050 0.027 0.000 0.703 108 N CB -0.229 38.262 38.487 0.006 0.000 1.005 108 N HN 0.336 nan 8.380 nan 0.000 0.550 109 T N 0.835 115.432 114.554 0.072 0.000 2.832 109 T HA 0.338 4.699 4.350 0.020 0.000 0.296 109 T C 1.647 176.432 174.700 0.141 0.000 0.968 109 T CA -0.302 61.840 62.100 0.069 0.000 1.107 109 T CB 1.023 69.899 68.868 0.013 0.000 0.916 109 T HN 0.358 nan 8.240 nan 0.000 0.517 110 I N -0.087 120.505 120.570 0.036 0.000 4.139 110 I HA 0.590 4.772 4.170 0.020 0.000 0.335 110 I C 0.793 176.982 176.117 0.120 0.000 1.327 110 I CA -0.454 60.859 61.300 0.022 0.000 1.112 110 I CB 0.503 38.248 38.000 -0.424 0.000 1.058 110 I HN 0.630 nan 8.210 nan 0.000 0.396 111 G N 0.251 109.101 108.800 0.083 0.000 2.616 111 G HA2 0.436 4.407 3.960 0.020 0.000 0.294 111 G HA3 0.436 4.407 3.960 0.020 0.000 0.294 111 G C -2.828 172.161 174.900 0.148 0.000 1.489 111 G CA -0.518 44.650 45.100 0.113 0.000 0.836 111 G HN 0.214 nan 8.290 nan 0.000 0.527 112 W N 0.367 121.620 121.300 -0.078 0.000 3.479 112 W HA 0.715 5.377 4.660 0.004 0.000 0.304 112 W C -0.837 175.631 176.519 -0.085 0.000 1.243 112 W CA 0.116 57.391 57.345 -0.116 0.000 1.202 112 W CB 1.963 31.261 29.460 -0.270 0.000 1.346 112 W HN 1.301 nan 8.180 nan 0.000 0.539 113 A N 3.006 125.414 122.820 -0.687 0.000 2.612 113 A HA 0.668 5.000 4.320 0.020 0.000 0.293 113 A C -2.274 174.636 177.584 -1.124 0.000 1.075 113 A CA -0.788 50.931 52.037 -0.529 0.000 0.680 113 A CB 0.756 19.720 19.000 -0.060 0.000 1.279 113 A HN 0.552 nan 8.150 nan 0.000 0.411 114 Y N 0.266 120.332 120.300 -0.391 0.000 2.411 114 Y HA 0.370 4.932 4.550 0.020 0.000 0.333 114 Y C 0.773 176.511 175.900 -0.269 0.000 1.186 114 Y CA 0.160 58.073 58.100 -0.311 0.000 1.381 114 Y CB 0.818 39.309 38.460 0.052 0.000 1.273 114 Y HN 0.349 nan 8.280 nan 0.000 0.546 115 V N 2.796 122.610 119.914 -0.166 0.000 2.488 115 V HA 0.338 4.470 4.120 0.020 0.000 0.277 115 V C 0.877 176.933 176.094 -0.063 0.000 1.046 115 V CA 0.273 62.471 62.300 -0.171 0.000 0.986 115 V CB 0.518 32.194 31.823 -0.246 0.000 0.989 115 V HN 1.074 nan 8.190 nan 0.000 0.475 116 G N 4.886 113.632 108.800 -0.092 0.000 2.179 116 G HA2 -0.238 3.734 3.960 0.020 0.000 0.257 116 G HA3 -0.238 3.734 3.960 0.020 0.000 0.257 116 G C 0.674 175.681 174.900 0.178 0.000 1.010 116 G CA 0.028 45.124 45.100 -0.006 0.000 0.736 116 G HN 0.572 nan 8.290 nan 0.000 0.513 117 R N -1.039 119.541 120.500 0.133 0.000 2.552 117 R HA 0.308 4.660 4.340 0.020 0.000 0.314 117 R C 1.171 177.611 176.300 0.234 0.000 1.041 117 R CA -0.422 55.794 56.100 0.192 0.000 1.076 117 R CB -0.213 30.191 30.300 0.172 0.000 1.290 117 R HN 0.551 nan 8.270 nan 0.000 0.563 118 M N -0.018 119.724 119.600 0.236 0.000 2.240 118 M HA -0.117 4.375 4.480 0.020 0.000 0.346 118 M C 0.705 177.152 176.300 0.246 0.000 1.236 118 M CA 0.739 56.186 55.300 0.245 0.000 0.986 118 M CB -0.026 32.700 32.600 0.211 0.000 1.786 118 M HN 0.494 nan 8.290 nan 0.000 0.457 119 c N 1.461 120.178 118.600 0.195 0.000 5.716 119 c HA -0.218 4.364 4.570 0.020 0.000 0.276 119 c C 0.448 174.586 174.090 0.080 0.000 1.974 119 c CA 0.721 57.123 56.329 0.121 0.000 1.737 119 c CB -2.841 39.733 42.510 0.107 0.000 2.710 119 c HN 1.070 nan 8.230 nan 0.000 0.494 120 D N 0.877 121.343 120.400 0.111 0.000 2.455 120 D HA 0.209 4.861 4.640 0.020 0.000 0.241 120 D C 1.118 177.422 176.300 0.006 0.000 1.138 120 D CA 0.463 54.510 54.000 0.079 0.000 0.877 120 D CB 0.596 41.488 40.800 0.153 0.000 1.187 120 D HN 0.489 nan 8.370 nan 0.000 0.451 121 E N 2.569 122.742 120.200 -0.045 0.000 2.160 121 E HA -0.236 4.125 4.350 0.020 0.000 0.195 121 E C 1.383 177.881 176.600 -0.170 0.000 0.991 121 E CA 0.892 57.226 56.400 -0.111 0.000 0.810 121 E CB 0.126 29.761 29.700 -0.109 0.000 0.742 121 E HN 0.468 nan 8.360 nan 0.000 0.466 122 K N -0.345 119.907 120.400 -0.246 0.000 2.350 122 K HA 0.016 4.347 4.320 0.020 0.000 0.196 122 K C 1.031 177.309 176.600 -0.537 0.000 1.084 122 K CA 0.167 56.185 56.287 -0.448 0.000 0.967 122 K CB 0.358 32.450 32.500 -0.681 0.000 0.950 122 K HN 0.059 nan 8.250 nan 0.000 0.512 123 Y N 0.410 120.626 120.300 -0.140 0.000 2.457 123 Y HA 0.214 4.777 4.550 0.022 0.000 0.263 123 Y C 0.866 176.807 175.900 0.069 0.000 1.164 123 Y CA -0.332 57.634 58.100 -0.224 0.000 1.274 123 Y CB 1.114 39.326 38.460 -0.414 0.000 1.097 123 Y HN -0.073 nan 8.280 nan 0.000 0.523 124 S N 1.842 117.650 115.700 0.180 0.000 4.120 124 S HA 0.391 4.873 4.470 0.020 0.000 0.196 124 S C -0.341 174.316 174.600 0.096 0.000 1.447 124 S CA -0.412 57.950 58.200 0.270 0.000 0.939 124 S CB -1.350 61.987 63.200 0.227 0.000 1.496 124 S HN 0.192 nan 8.310 nan 0.000 0.460 125 V N -0.238 119.792 119.914 0.194 0.000 3.188 125 V HA 1.048 5.179 4.120 0.020 0.000 0.305 125 V C -0.621 175.647 176.094 0.291 0.000 1.232 125 V CA -0.889 61.469 62.300 0.098 0.000 1.043 125 V CB 1.356 33.396 31.823 0.362 0.000 1.068 125 V HN 0.512 nan 8.190 nan 0.000 0.439 126 A N 1.298 124.267 122.820 0.250 0.000 2.556 126 A HA 0.985 5.317 4.320 0.020 0.000 0.294 126 A C -0.705 176.990 177.584 0.185 0.000 1.091 126 A CA -0.199 51.994 52.037 0.259 0.000 0.704 126 A CB 2.035 21.199 19.000 0.274 0.000 1.300 126 A HN 2.429 nan 8.150 nan 0.000 0.406 127 V N -0.838 119.171 119.914 0.157 0.000 2.540 127 V HA 0.895 5.026 4.120 0.020 0.000 0.302 127 V C -0.823 175.363 176.094 0.152 0.000 1.035 127 V CA -0.687 61.660 62.300 0.079 0.000 0.873 127 V CB 1.047 32.915 31.823 0.075 0.000 0.992 127 V HN 0.837 nan 8.190 nan 0.000 0.428 128 V N 4.007 124.020 119.914 0.166 0.000 2.638 128 V HA 0.496 4.627 4.120 0.020 0.000 0.306 128 V C -0.082 176.149 176.094 0.228 0.000 1.052 128 V CA -0.794 61.630 62.300 0.205 0.000 0.885 128 V CB 1.888 33.781 31.823 0.117 0.000 0.999 128 V HN 1.067 nan 8.190 nan 0.000 0.424 129 K N 2.290 122.874 120.400 0.306 0.000 2.276 129 K HA 0.234 4.565 4.320 0.020 0.000 0.283 129 K C -0.263 176.433 176.600 0.161 0.000 1.044 129 K CA -0.410 55.986 56.287 0.181 0.000 0.944 129 K CB 0.742 33.368 32.500 0.210 0.000 1.012 129 K HN 0.760 nan 8.250 nan 0.000 0.472 130 D N 3.342 123.771 120.400 0.047 0.000 2.545 130 D HA -0.005 4.647 4.640 0.020 0.000 0.227 130 D C 0.477 176.768 176.300 -0.015 0.000 1.150 130 D CA -0.073 53.926 54.000 -0.002 0.000 1.046 130 D CB -0.042 40.785 40.800 0.045 0.000 1.098 130 D HN 0.593 nan 8.370 nan 0.000 0.502 131 H N -0.122 118.949 119.070 0.001 0.000 2.524 131 H HA 0.370 4.939 4.556 0.022 0.000 0.280 131 H C -0.170 175.155 175.328 -0.004 0.000 1.018 131 H CA -0.558 55.487 56.048 -0.005 0.000 1.165 131 H CB 0.251 30.015 29.762 0.002 0.000 1.411 131 H HN 0.047 nan 8.280 nan 0.000 0.569 132 S N -0.454 115.071 115.700 -0.292 0.000 2.550 132 S HA 0.303 4.784 4.470 0.020 0.000 0.270 132 S C 0.822 175.364 174.600 -0.096 0.000 1.145 132 S CA -0.215 57.886 58.200 -0.165 0.000 0.852 132 S CB 1.078 64.140 63.200 -0.230 0.000 1.119 132 S HN 0.416 nan 8.310 nan 0.000 0.465 133 S N 2.313 117.990 115.700 -0.039 0.000 2.489 133 S HA 0.154 4.636 4.470 0.020 0.000 0.228 133 S C 0.324 174.923 174.600 -0.003 0.000 0.995 133 S CA 0.309 58.506 58.200 -0.006 0.000 0.934 133 S CB -0.444 62.754 63.200 -0.004 0.000 0.771 133 S HN 0.627 nan 8.310 nan 0.000 0.522 134 K N 1.715 122.104 120.400 -0.017 0.000 2.338 134 K HA 0.297 4.629 4.320 0.020 0.000 0.290 134 K C 0.746 177.342 176.600 -0.007 0.000 1.069 134 K CA -0.226 56.066 56.287 0.009 0.000 0.941 134 K CB 1.252 33.776 32.500 0.039 0.000 1.023 134 K HN -0.033 nan 8.250 nan 0.000 0.477 135 V N 3.704 123.626 119.914 0.013 0.000 2.278 135 V HA -0.306 3.826 4.120 0.020 0.000 0.251 135 V C 1.784 177.877 176.094 -0.002 0.000 1.062 135 V CA 1.901 64.197 62.300 -0.007 0.000 1.038 135 V CB -0.601 31.230 31.823 0.013 0.000 0.646 135 V HN 0.760 nan 8.190 nan 0.000 0.447 136 F N -0.209 119.709 119.950 -0.053 0.000 2.161 136 F HA -0.219 4.320 4.527 0.020 0.000 0.300 136 F C 2.351 178.121 175.800 -0.051 0.000 1.089 136 F CA 1.718 59.689 58.000 -0.048 0.000 1.282 136 F CB -0.162 38.815 39.000 -0.040 0.000 1.010 136 F HN 0.053 nan 8.300 nan 0.000 0.485 137 M N -0.499 119.037 119.600 -0.107 0.000 2.229 137 M HA -0.125 4.367 4.480 0.020 0.000 0.264 137 M C 2.161 178.309 176.300 -0.254 0.000 1.063 137 M CA 1.051 56.250 55.300 -0.168 0.000 1.114 137 M CB -1.278 31.300 32.600 -0.036 0.000 1.387 137 M HN 0.081 nan 8.290 nan 0.000 0.420 138 V N 0.139 119.876 119.914 -0.295 0.000 2.407 138 V HA -0.108 4.023 4.120 0.020 0.000 0.245 138 V C 2.688 178.677 176.094 -0.175 0.000 1.041 138 V CA 1.495 63.646 62.300 -0.248 0.000 1.040 138 V CB -1.297 30.392 31.823 -0.224 0.000 0.671 138 V HN 0.441 nan 8.190 nan 0.000 0.455 139 A N -0.335 122.348 122.820 -0.228 0.000 1.940 139 A HA -0.191 4.140 4.320 0.020 0.000 0.219 139 A C 2.438 179.841 177.584 -0.301 0.000 1.176 139 A CA 2.093 53.997 52.037 -0.222 0.000 0.631 139 A CB -0.726 18.157 19.000 -0.195 0.000 0.814 139 A HN 0.340 nan 8.150 nan 0.000 0.446 140 V N -0.405 119.190 119.914 -0.532 0.000 2.667 140 V HA -0.140 3.991 4.120 0.020 0.000 0.252 140 V C 2.454 178.421 176.094 -0.211 0.000 1.065 140 V CA 2.674 64.683 62.300 -0.486 0.000 1.083 140 V CB -0.697 30.659 31.823 -0.778 0.000 0.692 140 V HN 0.637 nan 8.190 nan 0.000 0.468 141 T N 0.169 114.647 114.554 -0.128 0.000 2.812 141 T HA -0.134 4.228 4.350 0.020 0.000 0.264 141 T C 1.819 176.538 174.700 0.032 0.000 1.042 141 T CA 2.007 64.099 62.100 -0.014 0.000 1.140 141 T CB -0.236 68.696 68.868 0.107 0.000 0.870 141 T HN 0.403 nan 8.240 nan 0.000 0.445 142 M N 1.012 120.614 119.600 0.003 0.000 2.108 142 M HA -0.117 4.375 4.480 0.020 0.000 0.261 142 M C 2.510 178.829 176.300 0.031 0.000 1.066 142 M CA 1.443 56.764 55.300 0.035 0.000 1.107 142 M CB -0.762 31.843 32.600 0.008 0.000 1.356 142 M HN 0.194 nan 8.290 nan 0.000 0.406 143 T N -1.596 112.942 114.554 -0.026 0.000 2.821 143 T HA -0.189 4.172 4.350 0.020 0.000 0.267 143 T C 1.593 176.291 174.700 -0.004 0.000 1.046 143 T CA 1.626 63.706 62.100 -0.032 0.000 1.139 143 T CB -0.477 68.321 68.868 -0.118 0.000 0.871 143 T HN 0.520 nan 8.240 nan 0.000 0.454 144 H N 1.286 120.284 119.070 -0.120 0.000 2.353 144 H HA -0.064 4.501 4.556 0.016 0.000 0.300 144 H C 2.225 177.473 175.328 -0.134 0.000 1.090 144 H CA 1.562 57.524 56.048 -0.143 0.000 1.327 144 H CB 0.140 29.818 29.762 -0.139 0.000 1.383 144 H HN 0.130 nan 8.280 nan 0.000 0.508 145 E N 0.340 120.622 120.200 0.136 0.000 2.106 145 E HA -0.127 4.235 4.350 0.020 0.000 0.192 145 E C 2.358 178.981 176.600 0.037 0.000 0.984 145 E CA 0.641 57.124 56.400 0.139 0.000 0.806 145 E CB -0.501 29.308 29.700 0.182 0.000 0.750 145 E HN 0.431 nan 8.360 nan 0.000 0.458 146 L N 1.016 122.227 121.223 -0.020 0.000 2.042 146 L HA -0.058 4.294 4.340 0.020 0.000 0.210 146 L C 2.129 178.867 176.870 -0.220 0.000 1.076 146 L CA 2.221 56.950 54.840 -0.185 0.000 0.749 146 L CB -0.930 41.024 42.059 -0.174 0.000 0.893 146 L HN 0.144 nan 8.230 nan 0.000 0.432 147 G N -1.770 106.924 108.800 -0.176 0.000 2.446 147 G HA2 -0.301 3.670 3.960 0.020 0.000 0.217 147 G HA3 -0.301 3.670 3.960 0.020 0.000 0.217 147 G C 1.496 176.211 174.900 -0.308 0.000 1.168 147 G CA 0.905 45.859 45.100 -0.244 0.000 0.771 147 G HN 0.523 nan 8.290 nan 0.000 0.551 148 H N 0.273 119.166 119.070 -0.295 0.000 2.352 148 H HA -0.060 4.509 4.556 0.022 0.000 0.299 148 H C 2.434 177.580 175.328 -0.303 0.000 1.097 148 H CA 1.262 57.116 56.048 -0.324 0.000 1.311 148 H CB -0.410 29.162 29.762 -0.318 0.000 1.377 148 H HN 0.385 nan 8.280 nan 0.000 0.504 149 N N 0.566 119.201 118.700 -0.108 0.000 2.381 149 N HA -0.087 4.664 4.740 0.020 0.000 0.182 149 N C 1.019 176.313 175.510 -0.361 0.000 1.025 149 N CA 0.146 53.124 53.050 -0.119 0.000 0.888 149 N CB 0.100 38.596 38.487 0.015 0.000 0.965 149 N HN 0.251 nan 8.380 nan 0.000 0.438 150 L N -0.046 120.860 121.223 -0.528 0.000 2.653 150 L HA 0.199 4.550 4.340 0.020 0.000 0.232 150 L C 1.116 177.320 176.870 -1.109 0.000 1.169 150 L CA 0.102 54.360 54.840 -0.971 0.000 0.951 150 L CB 0.187 41.892 42.059 -0.590 0.000 1.181 150 L HN 0.170 nan 8.230 nan 0.000 0.460 151 G N -0.131 108.263 108.800 -0.676 0.000 2.141 151 G HA2 -0.283 3.689 3.960 0.020 0.000 0.242 151 G HA3 -0.283 3.689 3.960 0.020 0.000 0.242 151 G C 0.197 174.909 174.900 -0.313 0.000 0.982 151 G CA -0.178 44.708 45.100 -0.356 0.000 0.662 151 G HN 0.279 nan 8.290 nan 0.000 0.527 152 M N 0.720 120.107 119.600 -0.354 0.000 2.277 152 M HA 0.517 5.008 4.480 0.020 0.000 0.350 152 M C 0.310 176.295 176.300 -0.525 0.000 1.180 152 M CA -0.365 54.645 55.300 -0.482 0.000 1.103 152 M CB 1.030 33.469 32.600 -0.270 0.000 1.577 152 M HN 0.056 nan 8.290 nan 0.000 0.459 153 E N 0.592 120.241 120.200 -0.918 0.000 2.285 153 E HA 0.370 4.731 4.350 0.020 0.000 0.254 153 E C -0.752 175.789 176.600 -0.099 0.000 1.011 153 E CA -0.582 55.557 56.400 -0.434 0.000 0.873 153 E CB 0.591 30.038 29.700 -0.423 0.000 1.229 153 E HN 0.598 nan 8.360 nan 0.000 0.422 154 H N 0.378 119.463 119.070 0.025 0.000 2.771 154 H HA 0.032 4.598 4.556 0.017 0.000 0.364 154 H C -0.253 175.159 175.328 0.140 0.000 1.133 154 H CA -0.488 55.603 56.048 0.072 0.000 1.423 154 H CB 0.545 30.375 29.762 0.114 0.000 1.425 154 H HN 0.156 nan 8.280 nan 0.000 0.606 155 D N 1.485 122.038 120.400 0.255 0.000 2.472 155 D HA -0.057 4.595 4.640 0.020 0.000 0.237 155 D C 0.006 176.406 176.300 0.166 0.000 1.141 155 D CA 0.743 54.858 54.000 0.192 0.000 0.875 155 D CB 0.567 41.441 40.800 0.124 0.000 1.192 155 D HN 0.516 nan 8.370 nan 0.000 0.450 156 D N 1.324 121.806 120.400 0.137 0.000 2.649 156 D HA 0.055 4.707 4.640 0.020 0.000 0.249 156 D C 0.541 176.882 176.300 0.068 0.000 1.112 156 D CA -0.565 53.498 54.000 0.104 0.000 0.850 156 D CB 1.167 42.033 40.800 0.110 0.000 1.399 156 D HN -0.072 nan 8.370 nan 0.000 0.503 157 K N 2.100 122.533 120.400 0.055 0.000 2.209 157 K HA -0.088 4.244 4.320 0.020 0.000 0.204 157 K C 0.975 177.594 176.600 0.032 0.000 1.048 157 K CA 0.971 57.282 56.287 0.040 0.000 0.940 157 K CB 0.106 32.627 32.500 0.034 0.000 0.729 157 K HN 0.554 nan 8.250 nan 0.000 0.451 158 D N 0.592 121.011 120.400 0.032 0.000 2.224 158 D HA -0.096 4.556 4.640 0.020 0.000 0.205 158 D C 1.534 177.844 176.300 0.016 0.000 0.965 158 D CA 0.936 54.950 54.000 0.023 0.000 0.852 158 D CB 0.210 41.024 40.800 0.023 0.000 0.947 158 D HN 0.281 nan 8.370 nan 0.000 0.494 159 K N -0.394 120.017 120.400 0.018 0.000 2.284 159 K HA 0.070 4.401 4.320 0.020 0.000 0.198 159 K C 0.871 177.471 176.600 0.001 0.000 1.048 159 K CA 0.350 56.636 56.287 -0.002 0.000 0.987 159 K CB 0.638 33.126 32.500 -0.020 0.000 0.800 159 K HN 0.224 nan 8.250 nan 0.000 0.486 160 c N -1.353 117.259 118.600 0.020 0.000 3.284 160 c HA 0.456 5.037 4.570 0.020 0.000 0.338 160 c C 0.113 174.223 174.090 0.033 0.000 1.237 160 c CA -1.155 55.189 56.329 0.026 0.000 1.276 160 c CB 1.798 44.328 42.510 0.035 0.000 1.601 160 c HN -0.008 nan 8.230 nan 0.000 0.494 161 K N 0.074 120.492 120.400 0.030 0.000 2.367 161 K HA 0.122 4.453 4.320 0.020 0.000 0.194 161 K C 0.742 177.360 176.600 0.030 0.000 1.027 161 K CA 0.185 56.488 56.287 0.027 0.000 1.075 161 K CB -0.305 32.207 32.500 0.021 0.000 0.845 161 K HN 0.817 nan 8.250 nan 0.000 0.529 162 C N 2.964 122.286 119.300 0.037 0.000 2.596 162 C HA 0.029 4.501 4.460 0.020 0.000 0.414 162 C C 1.391 176.400 174.990 0.031 0.000 1.396 162 C CA -0.123 58.916 59.018 0.035 0.000 1.698 162 C CB -0.372 27.395 27.740 0.045 0.000 2.572 162 C HN 0.452 nan 8.230 nan 0.000 0.604 163 D N 1.835 122.248 120.400 0.022 0.000 2.327 163 D HA -0.003 4.649 4.640 0.020 0.000 0.205 163 D C 1.518 177.825 176.300 0.011 0.000 0.989 163 D CA 1.266 55.276 54.000 0.016 0.000 0.873 163 D CB 0.213 41.020 40.800 0.011 0.000 0.955 163 D HN 0.825 nan 8.370 nan 0.000 0.515 164 T N -1.805 112.756 114.554 0.012 0.000 3.288 164 T HA 0.240 4.601 4.350 0.020 0.000 0.293 164 T C 0.629 175.333 174.700 0.008 0.000 1.008 164 T CA -0.502 61.603 62.100 0.008 0.000 0.929 164 T CB -0.750 68.125 68.868 0.011 0.000 1.152 164 T HN -0.107 nan 8.240 nan 0.000 0.517 165 C N 0.883 120.189 119.300 0.009 0.000 2.639 165 C HA 0.417 4.889 4.460 0.020 0.000 0.360 165 C C 2.389 177.356 174.990 -0.038 0.000 1.351 165 C CA -0.574 58.439 59.018 -0.008 0.000 2.408 165 C CB -0.435 27.321 27.740 0.027 0.000 2.517 165 C HN 0.609 nan 8.230 nan 0.000 0.696 166 I N 1.150 121.635 120.570 -0.142 0.000 2.194 166 I HA -0.219 3.962 4.170 0.020 0.000 0.246 166 I C 1.795 177.918 176.117 0.010 0.000 1.093 166 I CA 1.657 62.842 61.300 -0.193 0.000 1.355 166 I CB -0.225 37.389 38.000 -0.644 0.000 1.046 166 I HN 0.593 nan 8.210 nan 0.000 0.413 167 M N 0.338 119.943 119.600 0.009 0.000 2.571 167 M HA 0.140 4.632 4.480 0.020 0.000 0.235 167 M C 0.874 177.219 176.300 0.075 0.000 1.216 167 M CA 0.041 55.344 55.300 0.006 0.000 0.979 167 M CB -1.179 31.400 32.600 -0.035 0.000 1.616 167 M HN 0.054 nan 8.290 nan 0.000 0.469 168 S N 0.873 116.599 115.700 0.044 0.000 2.566 168 S HA 0.262 4.744 4.470 0.020 0.000 0.280 168 S C 1.515 176.002 174.600 -0.187 0.000 1.343 168 S CA 0.424 58.607 58.200 -0.028 0.000 1.036 168 S CB 0.847 64.028 63.200 -0.033 0.000 0.866 168 S HN 0.533 nan 8.310 nan 0.000 0.526 169 A N 4.115 126.773 122.820 -0.269 0.000 2.019 169 A HA 0.205 4.536 4.320 0.020 0.000 0.219 169 A C 0.586 177.942 177.584 -0.379 0.000 1.164 169 A CA 1.105 52.802 52.037 -0.567 0.000 0.644 169 A CB -0.256 18.644 19.000 -0.167 0.000 0.805 169 A HN 0.747 nan 8.150 nan 0.000 0.449 170 V N -0.411 119.374 119.914 -0.215 0.000 2.760 170 V HA 0.357 4.489 4.120 0.020 0.000 0.309 170 V C -0.054 175.953 176.094 -0.146 0.000 1.077 170 V CA -0.783 61.419 62.300 -0.165 0.000 0.910 170 V CB 1.823 33.590 31.823 -0.093 0.000 1.008 170 V HN 0.418 nan 8.190 nan 0.000 0.424 171 I N 3.405 123.878 120.570 -0.162 0.000 2.882 171 I HA 0.491 4.673 4.170 0.020 0.000 0.286 171 I C 0.531 176.614 176.117 -0.056 0.000 1.139 171 I CA 0.770 62.001 61.300 -0.115 0.000 1.379 171 I CB 1.364 39.287 38.000 -0.128 0.000 1.410 171 I HN 0.988 nan 8.210 nan 0.000 0.594 172 S N 2.703 118.393 115.700 -0.017 0.000 2.651 172 S HA 0.358 4.840 4.470 0.020 0.000 0.279 172 S C -0.038 174.581 174.600 0.032 0.000 1.148 172 S CA -0.735 57.466 58.200 0.003 0.000 0.837 172 S CB 1.540 64.739 63.200 -0.001 0.000 1.138 172 S HN 0.651 nan 8.310 nan 0.000 0.478 173 D N 0.711 121.129 120.400 0.029 0.000 2.218 173 D HA 0.023 4.674 4.640 0.020 0.000 0.204 173 D C 0.916 177.240 176.300 0.041 0.000 0.976 173 D CA 1.201 55.224 54.000 0.039 0.000 0.853 173 D CB -0.023 40.791 40.800 0.024 0.000 0.939 173 D HN 0.554 nan 8.370 nan 0.000 0.481 174 K N 0.405 120.822 120.400 0.029 0.000 2.500 174 K HA 0.076 4.408 4.320 0.020 0.000 0.206 174 K C 0.216 176.837 176.600 0.035 0.000 1.034 174 K CA -0.284 56.014 56.287 0.019 0.000 1.179 174 K CB 0.323 32.826 32.500 0.006 0.000 0.884 174 K HN 0.024 nan 8.250 nan 0.000 0.493 175 Q N 1.862 121.708 119.800 0.078 0.000 2.308 175 Q HA -0.064 4.288 4.340 0.020 0.000 0.313 175 Q C -0.235 175.854 176.000 0.149 0.000 1.075 175 Q CA 0.523 56.398 55.803 0.120 0.000 0.995 175 Q CB 0.565 29.411 28.738 0.179 0.000 1.107 175 Q HN 0.084 nan 8.270 nan 0.000 0.380 176 S N 2.529 118.284 115.700 0.092 0.000 2.632 176 S HA 0.264 4.745 4.470 0.020 0.000 0.271 176 S C 0.398 175.085 174.600 0.144 0.000 1.260 176 S CA -0.370 57.866 58.200 0.060 0.000 1.010 176 S CB 0.474 63.684 63.200 0.016 0.000 0.965 176 S HN 0.728 nan 8.310 nan 0.000 0.534 177 K N 2.923 123.387 120.400 0.107 0.000 2.417 177 K HA 0.286 4.618 4.320 0.020 0.000 0.196 177 K C -0.227 176.349 176.600 -0.041 0.000 1.023 177 K CA 0.023 56.398 56.287 0.147 0.000 1.122 177 K CB -0.223 32.366 32.500 0.147 0.000 0.850 177 K HN 0.417 nan 8.250 nan 0.000 0.521 178 L N 1.444 122.633 121.223 -0.056 0.000 2.334 178 L HA 0.419 4.771 4.340 0.020 0.000 0.275 178 L C -0.403 176.396 176.870 -0.118 0.000 1.036 178 L CA -1.249 53.562 54.840 -0.048 0.000 0.807 178 L CB 0.730 42.803 42.059 0.023 0.000 1.231 178 L HN -0.062 nan 8.230 nan 0.000 0.438 179 F N 0.551 120.513 119.950 0.020 0.000 2.396 179 F HA 0.204 4.741 4.527 0.017 0.000 0.343 179 F C 1.066 176.887 175.800 0.035 0.000 1.104 179 F CA -0.171 57.834 58.000 0.008 0.000 1.161 179 F CB 1.487 40.476 39.000 -0.019 0.000 1.146 179 F HN 0.512 nan 8.300 nan 0.000 0.522 180 S N 0.970 116.814 115.700 0.241 0.000 2.617 180 S HA 0.030 4.512 4.470 0.020 0.000 0.259 180 S C 0.939 175.635 174.600 0.159 0.000 1.301 180 S CA -0.316 57.979 58.200 0.159 0.000 0.984 180 S CB 0.748 64.025 63.200 0.129 0.000 0.954 180 S HN 0.721 nan 8.310 nan 0.000 0.572 181 D N -0.327 120.137 120.400 0.107 0.000 2.219 181 D HA -0.057 4.594 4.640 0.020 0.000 0.205 181 D C 1.699 178.034 176.300 0.059 0.000 0.970 181 D CA 1.150 55.201 54.000 0.085 0.000 0.851 181 D CB -0.445 40.385 40.800 0.049 0.000 0.943 181 D HN 0.576 nan 8.370 nan 0.000 0.488 182 c N -0.409 118.224 118.600 0.054 0.000 2.432 182 c HA -0.075 4.507 4.570 0.020 0.000 0.277 182 c C 2.911 177.043 174.090 0.070 0.000 1.249 182 c CA 1.036 57.360 56.329 -0.009 0.000 1.725 182 c CB -1.107 41.451 42.510 0.081 0.000 2.028 182 c HN 0.342 nan 8.230 nan 0.000 0.477 183 S N 0.483 116.304 115.700 0.202 0.000 2.368 183 S HA -0.166 4.316 4.470 0.020 0.000 0.225 183 S C 1.865 176.541 174.600 0.127 0.000 1.030 183 S CA 1.321 59.660 58.200 0.231 0.000 0.999 183 S CB -0.246 63.114 63.200 0.267 0.000 0.844 183 S HN 0.647 nan 8.310 nan 0.000 0.459 184 K N 0.872 121.354 120.400 0.137 0.000 2.097 184 K HA -0.096 4.236 4.320 0.020 0.000 0.206 184 K C 1.599 178.383 176.600 0.308 0.000 1.049 184 K CA 1.422 57.858 56.287 0.248 0.000 0.933 184 K CB -0.217 32.491 32.500 0.346 0.000 0.717 184 K HN 0.226 nan 8.250 nan 0.000 0.442 185 D N 0.176 120.663 120.400 0.145 0.000 2.117 185 D HA -0.134 4.518 4.640 0.020 0.000 0.198 185 D C 1.792 178.136 176.300 0.073 0.000 0.982 185 D CA 1.214 55.251 54.000 0.061 0.000 0.828 185 D CB -0.354 40.393 40.800 -0.089 0.000 0.967 185 D HN 0.269 nan 8.370 nan 0.000 0.464 186 Y N -0.589 119.765 120.300 0.091 0.000 2.224 186 Y HA -0.276 4.286 4.550 0.019 0.000 0.289 186 Y C 2.327 178.294 175.900 0.112 0.000 1.146 186 Y CA 0.866 59.011 58.100 0.075 0.000 1.182 186 Y CB -0.220 38.257 38.460 0.028 0.000 0.983 186 Y HN 0.014 nan 8.280 nan 0.000 0.524 187 Y N 1.160 121.509 120.300 0.081 0.000 2.242 187 Y HA -0.280 4.281 4.550 0.018 0.000 0.291 187 Y C 2.483 178.432 175.900 0.082 0.000 1.137 187 Y CA 1.690 59.754 58.100 -0.060 0.000 1.181 187 Y CB -0.571 37.630 38.460 -0.433 0.000 0.989 187 Y HN 0.141 nan 8.280 nan 0.000 0.527 188 Q N -0.175 119.706 119.800 0.136 0.000 2.084 188 Q HA -0.132 4.220 4.340 0.020 0.000 0.202 188 Q C 2.093 178.123 176.000 0.049 0.000 0.978 188 Q CA 2.643 58.531 55.803 0.141 0.000 0.844 188 Q CB -0.743 28.133 28.738 0.229 0.000 0.898 188 Q HN 0.425 nan 8.270 nan 0.000 0.426 189 T N 0.357 114.973 114.554 0.104 0.000 2.746 189 T HA -0.128 4.234 4.350 0.020 0.000 0.267 189 T C 1.280 176.039 174.700 0.098 0.000 1.039 189 T CA 1.293 63.452 62.100 0.099 0.000 1.142 189 T CB -0.513 68.446 68.868 0.151 0.000 0.866 189 T HN 0.370 nan 8.240 nan 0.000 0.444 190 F N 1.605 121.542 119.950 -0.023 0.000 2.102 190 F HA 0.026 4.565 4.527 0.020 0.000 0.298 190 F C 1.919 177.652 175.800 -0.111 0.000 1.105 190 F CA 1.066 59.040 58.000 -0.045 0.000 1.239 190 F CB -0.436 38.561 39.000 -0.006 0.000 0.991 190 F HN 0.045 nan 8.300 nan 0.000 0.474 191 L N -0.755 120.347 121.223 -0.202 0.000 2.141 191 L HA -0.206 4.146 4.340 0.020 0.000 0.209 191 L C 2.258 179.002 176.870 -0.210 0.000 1.094 191 L CA 1.673 56.339 54.840 -0.291 0.000 0.763 191 L CB -1.085 40.783 42.059 -0.319 0.000 0.908 191 L HN 0.158 nan 8.230 nan 0.000 0.437 192 T N -0.671 113.801 114.554 -0.136 0.000 2.812 192 T HA -0.061 4.301 4.350 0.020 0.000 0.264 192 T C 1.631 176.266 174.700 -0.108 0.000 1.042 192 T CA 1.173 63.216 62.100 -0.095 0.000 1.140 192 T CB -0.057 68.782 68.868 -0.048 0.000 0.870 192 T HN 0.288 nan 8.240 nan 0.000 0.445 193 N N 0.709 119.336 118.700 -0.121 0.000 2.402 193 N HA 0.029 4.781 4.740 0.020 0.000 0.174 193 N C 1.543 176.946 175.510 -0.178 0.000 1.027 193 N CA 0.656 53.639 53.050 -0.112 0.000 0.891 193 N CB -0.019 38.435 38.487 -0.054 0.000 1.016 193 N HN 0.316 nan 8.380 nan 0.000 0.439 194 D N 0.474 120.671 120.400 -0.339 0.000 2.566 194 D HA -0.038 4.614 4.640 0.020 0.000 0.253 194 D C -0.165 175.885 176.300 -0.417 0.000 0.992 194 D CA 0.225 53.962 54.000 -0.437 0.000 0.940 194 D CB -0.040 40.274 40.800 -0.809 0.000 1.095 194 D HN -0.077 nan 8.370 nan 0.000 0.480 195 N N 1.352 119.737 118.700 -0.525 0.000 2.686 195 N HA -0.123 4.629 4.740 0.020 0.000 0.261 195 N C -2.464 172.919 175.510 -0.211 0.000 1.001 195 N CA 0.183 53.040 53.050 -0.321 0.000 0.764 195 N CB -0.491 37.881 38.487 -0.191 0.000 0.898 195 N HN 0.210 nan 8.380 nan 0.000 0.544 196 P HA -0.021 nan 4.420 nan 0.000 0.264 196 P C 0.464 177.762 177.300 -0.005 0.000 1.193 196 P CA 0.069 63.130 63.100 -0.065 0.000 0.763 196 P CB 1.071 32.786 31.700 0.025 0.000 0.810 197 Q N 3.467 123.268 119.800 0.001 0.000 2.224 197 Q HA -0.153 4.199 4.340 0.020 0.000 0.203 197 Q C 1.931 177.957 176.000 0.044 0.000 0.970 197 Q CA 2.059 57.872 55.803 0.017 0.000 0.865 197 Q CB -1.187 27.554 28.738 0.005 0.000 0.922 197 Q HN 0.651 nan 8.270 nan 0.000 0.445 198 c N -0.108 118.523 118.600 0.052 0.000 2.419 198 c HA -0.011 4.571 4.570 0.020 0.000 0.281 198 c C 2.153 176.306 174.090 0.104 0.000 1.336 198 c CA 0.338 56.705 56.329 0.063 0.000 1.770 198 c CB -1.485 41.057 42.510 0.054 0.000 1.929 198 c HN 0.691 nan 8.230 nan 0.000 0.509 199 I N -1.628 119.021 120.570 0.132 0.000 3.684 199 I HA 0.179 4.361 4.170 0.020 0.000 0.304 199 I C 1.628 177.883 176.117 0.231 0.000 1.278 199 I CA 0.364 61.773 61.300 0.183 0.000 1.272 199 I CB -0.380 37.727 38.000 0.179 0.000 1.029 199 I HN 0.133 nan 8.210 nan 0.000 0.458 200 L N 0.980 122.309 121.223 0.178 0.000 2.375 200 L HA 0.206 4.557 4.340 0.020 0.000 0.215 200 L C 0.394 177.393 176.870 0.215 0.000 1.108 200 L CA 0.684 55.642 54.840 0.197 0.000 0.830 200 L CB -1.123 40.998 42.059 0.103 0.000 0.959 200 L HN 0.355 nan 8.230 nan 0.000 0.457 201 N N 1.643 120.413 118.700 0.118 0.000 2.411 201 N HA 0.255 5.006 4.740 0.020 0.000 0.259 201 N C 0.215 175.580 175.510 -0.242 0.000 1.103 201 N CA 0.050 53.083 53.050 -0.028 0.000 0.954 201 N CB 1.525 40.001 38.487 -0.018 0.000 1.085 201 N HN 0.007 nan 8.380 nan 0.000 0.485 202 A N 3.808 126.259 122.820 -0.615 0.000 2.386 202 A HA 0.459 4.791 4.320 0.020 0.000 0.248 202 A C -1.549 175.782 177.584 -0.422 0.000 1.082 202 A CA -0.794 50.575 52.037 -1.114 0.000 0.789 202 A CB -0.342 17.950 19.000 -1.180 0.000 1.025 202 A HN 0.437 nan 8.150 nan 0.000 0.490 203 P HA 0.000 nan 4.420 nan 0.000 0.216 203 P CA 0.000 63.032 63.100 -0.112 0.000 0.800 203 P CB 0.000 31.674 31.700 -0.044 0.000 0.726