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 3nr5_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMKLLENSSF EAINSQLTVE XXDAHIIGRI ESYSCKPLSD KCSRKTLFYL DATA SEQUENCE IATLNESFRP DYDFSTARSH EFSREPSLSW VVNAVNCSLF SAVREDFKDL DATA SEQUENCE KPQLWNAVDE EICLAECDIY SYNPDLDSDP FGEDGSLWSF NYFFYNKRLK DATA SEQUENCE RIVFFSCRS 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.441 175.328 0.189 0.000 0.993 0 H CA 0.000 56.187 56.048 0.231 0.000 1.023 0 H CB 0.000 29.855 29.762 0.154 0.000 1.292 1 M N 1.470 121.162 119.600 0.153 0.000 2.364 1 M HA 0.458 5.033 4.480 0.157 0.000 0.334 1 M C -0.217 176.144 176.300 0.102 0.000 1.107 1 M CA -0.436 54.916 55.300 0.085 0.000 0.988 1 M CB 2.112 34.684 32.600 -0.046 0.000 1.673 1 M HN 0.480 nan 8.290 nan 0.000 0.441 2 K N 2.952 123.445 120.400 0.155 0.000 2.358 2 K HA 0.460 4.874 4.320 0.157 0.000 0.260 2 K C -1.261 175.458 176.600 0.198 0.000 0.956 2 K CA -0.788 55.580 56.287 0.135 0.000 0.834 2 K CB 1.742 34.258 32.500 0.028 0.000 1.102 2 K HN 0.626 nan 8.250 nan 0.000 0.431 3 L N 5.740 127.054 121.223 0.151 0.000 2.513 3 L HA 0.181 4.615 4.340 0.157 0.000 0.272 3 L C -1.092 175.709 176.870 -0.115 0.000 1.187 3 L CA 0.489 55.254 54.840 -0.125 0.000 0.895 3 L CB 0.233 42.232 42.059 -0.099 0.000 1.147 3 L HN 0.587 nan 8.230 nan 0.000 0.483 4 L N 4.924 126.037 121.223 -0.183 0.000 2.322 4 L HA 0.447 4.881 4.340 0.157 0.000 0.279 4 L C 0.256 177.037 176.870 -0.149 0.000 1.036 4 L CA -0.714 54.048 54.840 -0.130 0.000 0.807 4 L CB 1.207 43.194 42.059 -0.120 0.000 1.226 4 L HN 0.591 nan 8.230 nan 0.000 0.433 5 E N 2.834 122.964 120.200 -0.117 0.000 2.338 5 E HA 0.179 4.623 4.350 0.157 0.000 0.272 5 E C -0.552 175.947 176.600 -0.168 0.000 1.029 5 E CA -0.192 56.140 56.400 -0.113 0.000 0.872 5 E CB 0.923 30.578 29.700 -0.075 0.000 1.015 5 E HN 0.343 nan 8.360 nan 0.000 0.417 6 N N 1.438 120.030 118.700 -0.179 0.000 2.655 6 N HA -0.027 4.807 4.740 0.157 0.000 0.277 6 N C 0.022 175.458 175.510 -0.124 0.000 1.177 6 N CA -0.062 52.833 53.050 -0.259 0.000 0.882 6 N CB 1.361 39.465 38.487 -0.640 0.000 1.481 6 N HN 0.406 nan 8.380 nan 0.000 0.547 7 S N 1.504 117.157 115.700 -0.080 0.000 2.402 7 S HA -0.083 4.481 4.470 0.157 0.000 0.229 7 S C 1.621 176.230 174.600 0.015 0.000 1.021 7 S CA 1.197 59.383 58.200 -0.023 0.000 0.974 7 S CB -0.024 63.160 63.200 -0.025 0.000 0.800 7 S HN 0.400 nan 8.310 nan 0.000 0.484 8 S N 1.288 116.997 115.700 0.016 0.000 2.368 8 S HA 0.073 4.637 4.470 0.157 0.000 0.225 8 S C 1.381 176.105 174.600 0.206 0.000 1.030 8 S CA 1.102 59.353 58.200 0.085 0.000 0.999 8 S CB -0.524 62.728 63.200 0.087 0.000 0.844 8 S HN 0.531 nan 8.310 nan 0.000 0.459 9 F N 1.976 121.879 119.950 -0.079 0.000 2.186 9 F HA 0.006 4.628 4.527 0.159 0.000 0.299 9 F C 2.293 178.053 175.800 -0.068 0.000 1.090 9 F CA 0.341 58.285 58.000 -0.094 0.000 1.307 9 F CB -1.057 37.885 39.000 -0.097 0.000 1.019 9 F HN 0.287 nan 8.300 nan 0.000 0.489 10 E N -0.015 120.272 120.200 0.146 0.000 2.085 10 E HA -0.212 4.232 4.350 0.157 0.000 0.194 10 E C 2.418 179.043 176.600 0.042 0.000 0.994 10 E CA 1.254 57.695 56.400 0.068 0.000 0.801 10 E CB -0.330 29.393 29.700 0.039 0.000 0.743 10 E HN 0.318 nan 8.360 nan 0.000 0.453 11 A N 1.017 123.861 122.820 0.040 0.000 1.898 11 A HA -0.161 4.253 4.320 0.157 0.000 0.216 11 A C 2.173 179.763 177.584 0.010 0.000 1.181 11 A CA 1.063 53.113 52.037 0.022 0.000 0.620 11 A CB -0.538 18.473 19.000 0.019 0.000 0.819 11 A HN 0.131 nan 8.150 nan 0.000 0.442 12 I N 0.182 120.751 120.570 -0.003 0.000 2.179 12 I HA -0.262 4.002 4.170 0.157 0.000 0.242 12 I C 2.063 178.163 176.117 -0.027 0.000 1.088 12 I CA 1.178 62.452 61.300 -0.043 0.000 1.357 12 I CB -0.429 37.485 38.000 -0.143 0.000 1.051 12 I HN 0.279 nan 8.210 nan 0.000 0.409 13 N N 0.530 119.216 118.700 -0.023 0.000 2.149 13 N HA -0.143 4.691 4.740 0.157 0.000 0.188 13 N C 1.982 177.501 175.510 0.016 0.000 1.019 13 N CA 1.426 54.475 53.050 -0.001 0.000 0.857 13 N CB -0.382 38.111 38.487 0.009 0.000 0.997 13 N HN 0.232 nan 8.380 nan 0.000 0.426 14 S N 1.082 116.791 115.700 0.016 0.000 2.400 14 S HA -0.121 4.443 4.470 0.157 0.000 0.232 14 S C 1.695 176.305 174.600 0.018 0.000 1.025 14 S CA 1.028 59.238 58.200 0.017 0.000 0.993 14 S CB -0.128 63.081 63.200 0.015 0.000 0.808 14 S HN 0.495 nan 8.310 nan 0.000 0.478 15 Q N -0.004 119.809 119.800 0.023 0.000 2.424 15 Q HA 0.238 4.672 4.340 0.157 0.000 0.204 15 Q C 0.394 176.421 176.000 0.046 0.000 0.933 15 Q CA 0.230 56.053 55.803 0.034 0.000 0.929 15 Q CB -0.002 28.762 28.738 0.043 0.000 1.037 15 Q HN 0.433 nan 8.270 nan 0.000 0.511 16 L N 1.476 122.725 121.223 0.044 0.000 2.873 16 L HA 0.175 4.609 4.340 0.157 0.000 0.236 16 L C 0.186 177.069 176.870 0.022 0.000 1.375 16 L CA -0.039 54.834 54.840 0.055 0.000 1.239 16 L CB 0.080 42.186 42.059 0.077 0.000 1.603 16 L HN -0.038 nan 8.230 nan 0.000 0.430 17 T N -0.823 113.729 114.554 -0.005 0.000 2.906 17 T HA 0.455 4.899 4.350 0.157 0.000 0.295 17 T C 0.240 174.874 174.700 -0.109 0.000 1.075 17 T CA -0.471 61.597 62.100 -0.052 0.000 1.005 17 T CB 2.001 70.851 68.868 -0.031 0.000 1.136 17 T HN -0.023 nan 8.240 nan 0.000 0.498 18 V N 0.298 120.076 119.914 -0.227 0.000 2.915 18 V HA 0.571 4.785 4.120 0.157 0.000 0.364 18 V C 0.263 176.245 176.094 -0.186 0.000 1.354 18 V CA -0.437 61.714 62.300 -0.247 0.000 1.213 18 V CB -0.417 31.146 31.823 -0.433 0.000 1.268 18 V HN 0.741 nan 8.190 nan 0.000 0.557 23 A N 3.148 126.005 122.820 0.062 0.000 2.462 23 A HA 0.606 5.020 4.320 0.157 0.000 0.243 23 A C 0.206 177.840 177.584 0.084 0.000 1.076 23 A CA 0.397 52.431 52.037 -0.005 0.000 0.773 23 A CB 0.256 19.251 19.000 -0.008 0.000 1.010 23 A HN 0.669 nan 8.150 nan 0.000 0.493 24 H N -0.745 118.319 119.070 -0.010 0.000 2.935 24 H HA 0.379 5.029 4.556 0.156 0.000 0.297 24 H C -1.957 173.365 175.328 -0.010 0.000 1.423 24 H CA -0.965 55.077 56.048 -0.010 0.000 1.161 24 H CB 0.255 30.003 29.762 -0.023 0.000 1.841 24 H HN 0.376 nan 8.280 nan 0.000 0.506 25 I N 1.598 122.253 120.570 0.141 0.000 2.395 25 I HA 0.105 4.369 4.170 0.157 0.000 0.289 25 I C 1.713 177.900 176.117 0.116 0.000 1.023 25 I CA -0.251 61.094 61.300 0.076 0.000 1.350 25 I CB 0.819 38.864 38.000 0.075 0.000 1.409 25 I HN 0.541 nan 8.210 nan 0.000 0.507 26 I N 3.713 124.310 120.570 0.046 0.000 2.333 26 I HA 0.133 4.397 4.170 0.157 0.000 0.246 26 I C 1.244 177.336 176.117 -0.041 0.000 1.106 26 I CA 0.753 62.062 61.300 0.015 0.000 1.411 26 I CB -0.178 37.838 38.000 0.026 0.000 1.082 26 I HN 0.786 nan 8.210 nan 0.000 0.420 27 G N -0.162 108.642 108.800 0.007 0.000 2.428 27 G HA2 0.542 4.596 3.960 0.157 0.000 0.304 27 G HA3 0.542 4.596 3.960 0.157 0.000 0.304 27 G C -1.571 173.366 174.900 0.061 0.000 1.303 27 G CA -0.680 44.417 45.100 -0.005 0.000 0.825 27 G HN 0.029 nan 8.290 nan 0.000 0.484 28 R N -1.052 119.498 120.500 0.084 0.000 2.629 28 R HA 0.646 5.080 4.340 0.157 0.000 0.266 28 R C -2.006 174.329 176.300 0.058 0.000 1.051 28 R CA -0.750 55.385 56.100 0.058 0.000 0.895 28 R CB 2.085 32.408 30.300 0.039 0.000 1.246 28 R HN 0.697 nan 8.270 nan 0.000 0.459 29 I N 2.142 122.647 120.570 -0.109 0.000 2.474 29 I HA 0.443 4.707 4.170 0.157 0.000 0.294 29 I C -1.163 174.888 176.117 -0.110 0.000 1.005 29 I CA -0.251 60.869 61.300 -0.300 0.000 1.113 29 I CB 1.702 39.129 38.000 -0.954 0.000 1.289 29 I HN 0.683 nan 8.210 nan 0.000 0.436 30 E N 4.309 124.578 120.200 0.114 0.000 2.340 30 E HA 0.407 4.852 4.350 0.157 0.000 0.273 30 E C -1.606 175.183 176.600 0.315 0.000 0.891 30 E CA -0.856 55.682 56.400 0.231 0.000 0.757 30 E CB 2.248 32.039 29.700 0.152 0.000 1.231 30 E HN 0.426 nan 8.360 nan 0.000 0.439 31 S N 1.600 117.351 115.700 0.085 0.000 2.482 31 S HA 0.610 5.175 4.470 0.157 0.000 0.303 31 S C -1.715 172.755 174.600 -0.217 0.000 1.091 31 S CA -0.402 57.833 58.200 0.058 0.000 1.057 31 S CB 0.386 63.554 63.200 -0.054 0.000 1.031 31 S HN 0.415 nan 8.310 nan 0.000 0.485 32 Y N 1.460 121.838 120.300 0.131 0.000 2.477 32 Y HA 0.452 5.096 4.550 0.156 0.000 0.347 32 Y C 0.416 176.338 175.900 0.037 0.000 0.981 32 Y CA -0.821 57.323 58.100 0.073 0.000 1.033 32 Y CB 2.070 40.575 38.460 0.075 0.000 1.245 32 Y HN 0.689 nan 8.280 nan 0.000 0.455 33 S N 0.597 116.393 115.700 0.159 0.000 2.554 33 S HA 0.542 5.107 4.470 0.157 0.000 0.278 33 S C -0.558 174.056 174.600 0.023 0.000 1.242 33 S CA -0.756 57.488 58.200 0.072 0.000 1.051 33 S CB 0.645 63.868 63.200 0.039 0.000 0.986 33 S HN 0.646 nan 8.310 nan 0.000 0.502 34 C N 3.508 122.763 119.300 -0.075 0.000 2.435 34 C HA 0.477 5.031 4.460 0.157 0.000 0.375 34 C C 0.744 175.709 174.990 -0.043 0.000 1.281 34 C CA -0.744 58.138 59.018 -0.226 0.000 1.963 34 C CB -0.381 26.965 27.740 -0.657 0.000 2.490 34 C HN 0.844 nan 8.230 nan 0.000 0.557 35 K N 3.097 123.546 120.400 0.082 0.000 2.143 35 K HA 0.373 4.787 4.320 0.157 0.000 0.272 35 K C -2.471 174.252 176.600 0.205 0.000 1.001 35 K CA -1.154 55.199 56.287 0.111 0.000 0.915 35 K CB 0.437 32.980 32.500 0.072 0.000 1.047 35 K HN 0.392 nan 8.250 nan 0.000 0.458 36 P HA -0.062 nan 4.420 nan 0.000 0.263 36 P C -0.839 176.502 177.300 0.068 0.000 1.175 36 P CA 0.457 63.629 63.100 0.119 0.000 0.761 36 P CB 0.416 32.152 31.700 0.060 0.000 0.794 37 L N 1.288 122.515 121.223 0.007 0.000 2.322 37 L HA 0.404 4.838 4.340 0.157 0.000 0.269 37 L C 0.868 177.657 176.870 -0.135 0.000 1.012 37 L CA -0.944 53.789 54.840 -0.178 0.000 0.815 37 L CB 1.619 43.411 42.059 -0.445 0.000 1.295 37 L HN 0.324 nan 8.230 nan 0.000 0.438 38 S N -0.035 115.566 115.700 -0.165 0.000 2.563 38 S HA -0.043 4.521 4.470 0.157 0.000 0.284 38 S C 0.671 175.206 174.600 -0.109 0.000 1.331 38 S CA -0.400 57.732 58.200 -0.113 0.000 1.047 38 S CB 0.404 63.537 63.200 -0.111 0.000 0.859 38 S HN 0.616 nan 8.310 nan 0.000 0.514 39 D N 2.647 123.007 120.400 -0.067 0.000 2.350 39 D HA -0.012 4.722 4.640 0.157 0.000 0.216 39 D C 1.301 177.565 176.300 -0.059 0.000 0.968 39 D CA 0.661 54.630 54.000 -0.053 0.000 0.894 39 D CB 0.084 40.867 40.800 -0.030 0.000 0.909 39 D HN 0.473 nan 8.370 nan 0.000 0.520 40 K N 0.175 120.535 120.400 -0.067 0.000 2.504 40 K HA -0.026 4.388 4.320 0.157 0.000 0.195 40 K C 0.550 177.101 176.600 -0.081 0.000 1.036 40 K CA -0.080 56.170 56.287 -0.062 0.000 0.984 40 K CB -0.694 31.773 32.500 -0.055 0.000 0.788 40 K HN 0.134 nan 8.250 nan 0.000 0.488 41 C N 2.990 122.217 119.300 -0.121 0.000 2.349 41 C HA 0.187 4.741 4.460 0.157 0.000 0.348 41 C C 1.843 176.770 174.990 -0.106 0.000 1.223 41 C CA -0.344 58.584 59.018 -0.150 0.000 1.746 41 C CB -0.783 26.786 27.740 -0.285 0.000 2.360 41 C HN 0.528 nan 8.230 nan 0.000 0.533 42 S N 4.586 120.244 115.700 -0.071 0.000 2.548 42 S HA 0.177 4.741 4.470 0.157 0.000 0.215 42 S C 0.694 175.271 174.600 -0.039 0.000 0.976 42 S CA 0.059 58.233 58.200 -0.043 0.000 0.908 42 S CB -0.114 63.070 63.200 -0.026 0.000 0.781 42 S HN 0.874 nan 8.310 nan 0.000 0.519 43 R N 0.755 121.220 120.500 -0.058 0.000 2.681 43 R HA 0.359 4.793 4.340 0.157 0.000 0.277 43 R C 0.241 176.490 176.300 -0.084 0.000 1.563 43 R CA -0.257 55.811 56.100 -0.053 0.000 1.673 43 R CB 0.526 30.799 30.300 -0.044 0.000 1.258 43 R HN 0.199 nan 8.270 nan 0.000 0.650 44 K N -0.055 120.288 120.400 -0.095 0.000 2.097 44 K HA -0.073 4.342 4.320 0.157 0.000 0.205 44 K C 1.383 177.915 176.600 -0.114 0.000 1.050 44 K CA 1.490 57.670 56.287 -0.179 0.000 0.938 44 K CB 0.210 32.647 32.500 -0.105 0.000 0.718 44 K HN 0.165 nan 8.250 nan 0.000 0.442 45 T N 2.182 116.741 114.554 0.007 0.000 2.708 45 T HA -0.150 4.294 4.350 0.157 0.000 0.266 45 T C 1.763 176.295 174.700 -0.280 0.000 1.037 45 T CA 1.141 63.228 62.100 -0.020 0.000 1.146 45 T CB -0.253 68.591 68.868 -0.040 0.000 0.865 45 T HN 0.086 nan 8.240 nan 0.000 0.435 46 L N 0.638 121.680 121.223 -0.302 0.000 2.042 46 L HA 0.011 4.445 4.340 0.157 0.000 0.210 46 L C 2.033 178.646 176.870 -0.428 0.000 1.076 46 L CA 1.627 56.184 54.840 -0.470 0.000 0.749 46 L CB -0.882 40.975 42.059 -0.337 0.000 0.893 46 L HN 0.272 nan 8.230 nan 0.000 0.432 47 F N -1.092 118.615 119.950 -0.406 0.000 2.095 47 F HA -0.332 4.289 4.527 0.157 0.000 0.298 47 F C 2.095 177.665 175.800 -0.383 0.000 1.104 47 F CA 1.862 59.626 58.000 -0.393 0.000 1.232 47 F CB -0.365 38.372 39.000 -0.438 0.000 0.987 47 F HN 0.145 nan 8.300 nan 0.000 0.475 48 Y N 0.437 120.691 120.300 -0.076 0.000 2.242 48 Y HA -0.171 4.473 4.550 0.156 0.000 0.291 48 Y C 2.293 177.916 175.900 -0.462 0.000 1.137 48 Y CA 1.240 59.201 58.100 -0.231 0.000 1.181 48 Y CB -1.002 37.273 38.460 -0.309 0.000 0.989 48 Y HN 0.074 nan 8.280 nan 0.000 0.527 49 L N -0.733 120.182 121.223 -0.514 0.000 2.017 49 L HA -0.239 4.195 4.340 0.157 0.000 0.208 49 L C 2.230 178.762 176.870 -0.563 0.000 1.073 49 L CA 1.454 55.802 54.840 -0.820 0.000 0.745 49 L CB -0.716 40.590 42.059 -1.254 0.000 0.894 49 L HN 0.201 nan 8.230 nan 0.000 0.432 50 I N 0.046 120.285 120.570 -0.552 0.000 2.226 50 I HA -0.255 4.010 4.170 0.157 0.000 0.245 50 I C 2.798 178.714 176.117 -0.334 0.000 1.100 50 I CA 1.124 62.205 61.300 -0.366 0.000 1.374 50 I CB -0.421 37.365 38.000 -0.356 0.000 1.057 50 I HN 0.197 nan 8.210 nan 0.000 0.413 51 A N 0.186 122.764 122.820 -0.405 0.000 1.969 51 A HA -0.168 4.246 4.320 0.157 0.000 0.218 51 A C 2.356 179.777 177.584 -0.272 0.000 1.169 51 A CA 2.196 54.044 52.037 -0.315 0.000 0.635 51 A CB -0.905 17.946 19.000 -0.248 0.000 0.810 51 A HN 0.367 nan 8.150 nan 0.000 0.445 52 T N 0.441 114.798 114.554 -0.328 0.000 2.737 52 T HA -0.050 4.394 4.350 0.157 0.000 0.265 52 T C 1.818 176.191 174.700 -0.545 0.000 1.038 52 T CA 1.366 63.172 62.100 -0.490 0.000 1.144 52 T CB -0.366 68.305 68.868 -0.327 0.000 0.866 52 T HN 0.371 nan 8.240 nan 0.000 0.434 53 L N 1.225 122.171 121.223 -0.461 0.000 2.012 53 L HA -0.154 4.281 4.340 0.157 0.000 0.210 53 L C 2.589 179.406 176.870 -0.088 0.000 1.073 53 L CA 1.076 55.626 54.840 -0.484 0.000 0.748 53 L CB -0.638 40.880 42.059 -0.902 0.000 0.891 53 L HN 0.202 nan 8.230 nan 0.000 0.431 54 N N -0.501 118.186 118.700 -0.021 0.000 2.166 54 N HA -0.178 4.656 4.740 0.157 0.000 0.186 54 N C 1.857 177.408 175.510 0.069 0.000 1.019 54 N CA 1.009 54.134 53.050 0.126 0.000 0.856 54 N CB -0.156 38.340 38.487 0.016 0.000 0.993 54 N HN 0.272 nan 8.380 nan 0.000 0.426 55 E N 0.302 120.467 120.200 -0.058 0.000 2.072 55 E HA -0.037 4.407 4.350 0.157 0.000 0.190 55 E C 1.876 178.503 176.600 0.045 0.000 0.982 55 E CA 0.438 56.828 56.400 -0.016 0.000 0.803 55 E CB -0.294 29.328 29.700 -0.130 0.000 0.755 55 E HN 0.175 nan 8.360 nan 0.000 0.453 56 S N -0.748 114.917 115.700 -0.058 0.000 2.383 56 S HA -0.075 4.489 4.470 0.157 0.000 0.227 56 S C 1.299 175.810 174.600 -0.149 0.000 1.026 56 S CA 0.727 58.893 58.200 -0.057 0.000 0.981 56 S CB -0.070 63.021 63.200 -0.182 0.000 0.818 56 S HN 0.121 nan 8.310 nan 0.000 0.472 57 F N 2.385 122.476 119.950 0.235 0.000 2.695 57 F HA 0.369 4.989 4.527 0.155 0.000 0.303 57 F C 0.941 176.841 175.800 0.168 0.000 1.091 57 F CA -0.552 57.631 58.000 0.305 0.000 1.300 57 F CB -0.004 39.346 39.000 0.585 0.000 1.071 57 F HN 0.138 nan 8.300 nan 0.000 0.578 58 R N 2.253 122.894 120.500 0.235 0.000 2.679 58 R HA 0.124 4.558 4.340 0.157 0.000 0.268 58 R C -2.072 174.275 176.300 0.079 0.000 1.044 58 R CA -0.786 55.388 56.100 0.123 0.000 1.105 58 R CB -0.388 29.965 30.300 0.089 0.000 0.989 58 R HN -0.033 nan 8.270 nan 0.000 0.447 59 P HA 0.147 nan 4.420 nan 0.000 0.263 59 P C -0.671 176.577 177.300 -0.087 0.000 1.448 59 P CA -0.049 63.044 63.100 -0.012 0.000 0.983 59 P CB 0.464 32.154 31.700 -0.018 0.000 1.481 60 D N -0.399 119.905 120.400 -0.160 0.000 2.103 60 D HA -0.080 4.654 4.640 0.157 0.000 0.199 60 D C -0.100 175.824 176.300 -0.627 0.000 0.978 60 D CA 1.589 55.291 54.000 -0.497 0.000 0.829 60 D CB -0.207 40.123 40.800 -0.783 0.000 0.981 60 D HN 0.225 nan 8.370 nan 0.000 0.464 61 Y N -0.550 119.735 120.300 -0.025 0.000 2.492 61 Y HA 0.424 5.070 4.550 0.160 0.000 0.346 61 Y C -0.946 174.811 175.900 -0.239 0.000 0.997 61 Y CA -1.719 56.228 58.100 -0.254 0.000 1.025 61 Y CB 1.651 39.814 38.460 -0.494 0.000 1.263 61 Y HN -0.295 nan 8.280 nan 0.000 0.454 62 D N 0.697 120.942 120.400 -0.258 0.000 2.256 62 D HA 0.465 5.200 4.640 0.157 0.000 0.246 62 D C -0.980 175.028 176.300 -0.488 0.000 1.042 62 D CA -0.379 53.493 54.000 -0.212 0.000 0.841 62 D CB 0.837 41.565 40.800 -0.120 0.000 1.223 62 D HN 0.377 nan 8.370 nan 0.000 0.470 63 F N 1.485 121.401 119.950 -0.056 0.000 2.683 63 F HA 0.205 4.826 4.527 0.157 0.000 0.306 63 F C 2.016 177.772 175.800 -0.073 0.000 1.102 63 F CA -0.373 57.581 58.000 -0.076 0.000 1.244 63 F CB 0.509 39.438 39.000 -0.118 0.000 1.029 63 F HN 0.288 nan 8.300 nan 0.000 0.545 64 S N -0.342 115.373 115.700 0.024 0.000 2.419 64 S HA -0.182 4.383 4.470 0.157 0.000 0.235 64 S C 2.076 176.667 174.600 -0.014 0.000 1.019 64 S CA 1.954 60.137 58.200 -0.028 0.000 0.982 64 S CB -0.517 62.648 63.200 -0.057 0.000 0.789 64 S HN 0.546 nan 8.310 nan 0.000 0.490 65 T N -0.376 114.177 114.554 -0.002 0.000 3.163 65 T HA 0.589 5.033 4.350 0.157 0.000 0.252 65 T C 0.421 175.148 174.700 0.046 0.000 1.056 65 T CA 0.070 62.174 62.100 0.007 0.000 0.947 65 T CB -0.099 68.760 68.868 -0.015 0.000 1.016 65 T HN 0.267 nan 8.240 nan 0.000 0.554 66 A N 1.916 124.802 122.820 0.110 0.000 2.531 66 A HA 0.452 4.866 4.320 0.157 0.000 0.236 66 A C 0.502 178.180 177.584 0.156 0.000 1.062 66 A CA -0.367 51.789 52.037 0.198 0.000 0.760 66 A CB 0.122 19.361 19.000 0.398 0.000 0.995 66 A HN 0.622 nan 8.150 nan 0.000 0.501 67 R N 1.836 122.374 120.500 0.064 0.000 2.457 67 R HA 0.304 4.738 4.340 0.157 0.000 0.284 67 R C 1.178 177.502 176.300 0.040 0.000 1.024 67 R CA -0.059 56.009 56.100 -0.054 0.000 1.025 67 R CB 1.054 31.145 30.300 -0.347 0.000 1.063 67 R HN 0.837 nan 8.270 nan 0.000 0.493 68 S N 1.429 117.176 115.700 0.079 0.000 2.387 68 S HA -0.216 4.349 4.470 0.157 0.000 0.230 68 S C 1.632 176.369 174.600 0.228 0.000 1.035 68 S CA 1.672 59.979 58.200 0.177 0.000 1.014 68 S CB -0.483 62.791 63.200 0.122 0.000 0.836 68 S HN 0.761 nan 8.310 nan 0.000 0.466 69 H N 0.734 119.916 119.070 0.187 0.000 2.559 69 H HA 0.207 4.855 4.556 0.154 0.000 0.273 69 H C 0.950 176.339 175.328 0.101 0.000 1.000 69 H CA 0.775 56.903 56.048 0.133 0.000 1.195 69 H CB -0.284 29.526 29.762 0.080 0.000 1.368 69 H HN 0.490 nan 8.280 nan 0.000 0.592 70 E N 0.324 120.460 120.200 -0.107 0.000 2.502 70 E HA 0.111 4.555 4.350 0.157 0.000 0.194 70 E C -0.728 175.677 176.600 -0.325 0.000 1.062 70 E CA -0.032 56.237 56.400 -0.218 0.000 0.867 70 E CB 0.217 29.732 29.700 -0.308 0.000 0.888 70 E HN 0.319 nan 8.360 nan 0.000 0.510 71 F N -0.107 119.933 119.950 0.150 0.000 2.546 71 F HA 0.377 4.999 4.527 0.158 0.000 0.320 71 F C 0.212 176.130 175.800 0.198 0.000 1.076 71 F CA -0.872 57.246 58.000 0.197 0.000 0.928 71 F CB 2.087 41.154 39.000 0.111 0.000 1.189 71 F HN -0.356 nan 8.300 nan 0.000 0.465 72 S N 1.006 116.961 115.700 0.424 0.000 2.548 72 S HA 0.559 5.123 4.470 0.157 0.000 0.286 72 S C -0.898 173.955 174.600 0.423 0.000 1.098 72 S CA -0.908 57.490 58.200 0.330 0.000 0.930 72 S CB 2.190 65.527 63.200 0.229 0.000 1.070 72 S HN 0.606 nan 8.310 nan 0.000 0.480 73 R N 1.729 122.417 120.500 0.314 0.000 2.340 73 R HA 0.210 4.644 4.340 0.157 0.000 0.300 73 R C -0.666 175.660 176.300 0.043 0.000 1.069 73 R CA -0.137 56.030 56.100 0.112 0.000 0.984 73 R CB 0.402 30.739 30.300 0.062 0.000 1.003 73 R HN 0.474 nan 8.270 nan 0.000 0.459 74 E N 6.019 126.212 120.200 -0.010 0.000 2.130 74 E HA 0.120 4.565 4.350 0.157 0.000 0.284 74 E C -1.787 174.799 176.600 -0.023 0.000 1.018 74 E CA -1.906 54.515 56.400 0.035 0.000 0.817 74 E CB 1.634 31.407 29.700 0.121 0.000 1.078 74 E HN 0.583 nan 8.360 nan 0.000 0.396 75 P HA -0.044 nan 4.420 nan 0.000 0.225 75 P C 0.266 177.556 177.300 -0.016 0.000 1.156 75 P CA 0.690 63.766 63.100 -0.040 0.000 0.787 75 P CB 0.557 32.217 31.700 -0.068 0.000 0.802 76 S N -0.803 114.905 115.700 0.014 0.000 2.707 76 S HA 0.303 4.868 4.470 0.157 0.000 0.303 76 S C 0.519 175.172 174.600 0.089 0.000 1.132 76 S CA -0.750 57.482 58.200 0.053 0.000 1.046 76 S CB 0.623 63.870 63.200 0.078 0.000 1.004 76 S HN -0.142 nan 8.310 nan 0.000 0.483 77 L N 5.496 126.749 121.223 0.050 0.000 2.042 77 L HA 0.039 4.473 4.340 0.157 0.000 0.210 77 L C 2.221 179.076 176.870 -0.025 0.000 1.076 77 L CA 2.283 57.142 54.840 0.032 0.000 0.749 77 L CB -1.092 40.971 42.059 0.007 0.000 0.893 77 L HN 0.738 nan 8.230 nan 0.000 0.432 78 S N -0.769 114.919 115.700 -0.019 0.000 2.370 78 S HA -0.254 4.310 4.470 0.157 0.000 0.226 78 S C 1.582 176.176 174.600 -0.010 0.000 1.033 78 S CA 1.548 59.718 58.200 -0.051 0.000 1.011 78 S CB -0.784 62.407 63.200 -0.015 0.000 0.852 78 S HN 0.743 nan 8.310 nan 0.000 0.457 79 W N 2.327 123.571 121.300 -0.092 0.000 2.358 79 W HA -0.149 4.525 4.660 0.023 0.000 0.303 79 W C 1.708 178.165 176.519 -0.103 0.000 1.208 79 W CA 1.088 58.389 57.345 -0.073 0.000 1.274 79 W CB -0.591 28.846 29.460 -0.038 0.000 1.138 79 W HN 0.116 nan 8.180 nan 0.000 0.515 80 V N 1.137 121.044 119.914 -0.012 0.000 2.295 80 V HA -0.318 3.896 4.120 0.157 0.000 0.246 80 V C 2.401 178.328 176.094 -0.279 0.000 1.049 80 V CA 1.854 63.993 62.300 -0.268 0.000 1.024 80 V CB -1.291 30.348 31.823 -0.308 0.000 0.648 80 V HN 0.035 nan 8.190 nan 0.000 0.447 81 V N 0.680 120.439 119.914 -0.258 0.000 2.287 81 V HA -0.273 3.941 4.120 0.157 0.000 0.248 81 V C 2.376 178.342 176.094 -0.213 0.000 1.053 81 V CA 2.260 64.334 62.300 -0.377 0.000 1.027 81 V CB -0.902 30.498 31.823 -0.704 0.000 0.646 81 V HN 0.560 nan 8.190 nan 0.000 0.447 82 N N 0.488 119.029 118.700 -0.265 0.000 2.069 82 N HA -0.147 4.687 4.740 0.157 0.000 0.191 82 N C 1.891 177.215 175.510 -0.311 0.000 1.031 82 N CA 1.815 54.708 53.050 -0.261 0.000 0.852 82 N CB -0.579 37.729 38.487 -0.298 0.000 1.018 82 N HN 0.506 nan 8.380 nan 0.000 0.423 83 A N 0.728 123.271 122.820 -0.461 0.000 1.877 83 A HA -0.074 4.341 4.320 0.157 0.000 0.216 83 A C 2.565 179.953 177.584 -0.326 0.000 1.186 83 A CA 1.361 53.132 52.037 -0.443 0.000 0.620 83 A CB -0.836 17.879 19.000 -0.474 0.000 0.822 83 A HN 0.104 nan 8.150 nan 0.000 0.443 84 V N 0.999 120.734 119.914 -0.298 0.000 2.295 84 V HA -0.272 3.942 4.120 0.157 0.000 0.246 84 V C 2.341 178.383 176.094 -0.086 0.000 1.049 84 V CA 2.230 64.344 62.300 -0.309 0.000 1.024 84 V CB -1.008 30.755 31.823 -0.099 0.000 0.648 84 V HN 0.549 nan 8.190 nan 0.000 0.447 85 N N -0.362 118.395 118.700 0.095 0.000 2.120 85 N HA -0.161 4.673 4.740 0.157 0.000 0.188 85 N C 1.786 177.309 175.510 0.022 0.000 1.024 85 N CA 1.859 55.047 53.050 0.230 0.000 0.852 85 N CB -0.784 37.879 38.487 0.293 0.000 1.003 85 N HN 0.471 nan 8.380 nan 0.000 0.424 86 C N 0.177 119.425 119.300 -0.086 0.000 2.432 86 C HA 0.000 4.554 4.460 0.157 0.000 0.277 86 C C 2.928 177.754 174.990 -0.273 0.000 1.249 86 C CA 0.585 59.537 59.018 -0.110 0.000 1.725 86 C CB -1.051 26.595 27.740 -0.156 0.000 2.028 86 C HN 0.418 nan 8.230 nan 0.000 0.477 87 S N 1.103 116.494 115.700 -0.515 0.000 2.348 87 S HA -0.094 4.470 4.470 0.157 0.000 0.221 87 S C 1.748 175.896 174.600 -0.752 0.000 1.033 87 S CA 1.330 58.889 58.200 -1.067 0.000 1.010 87 S CB -0.418 61.856 63.200 -1.542 0.000 0.891 87 S HN 0.546 nan 8.310 nan 0.000 0.442 88 L N 0.137 121.032 121.223 -0.547 0.000 2.083 88 L HA -0.086 4.348 4.340 0.157 0.000 0.209 88 L C 2.303 178.803 176.870 -0.616 0.000 1.083 88 L CA 1.124 55.624 54.840 -0.566 0.000 0.752 88 L CB -0.538 41.004 42.059 -0.862 0.000 0.899 88 L HN 0.272 nan 8.230 nan 0.000 0.433 89 F N 0.511 120.032 119.950 -0.715 0.000 2.161 89 F HA -0.251 4.367 4.527 0.152 0.000 0.300 89 F C 2.765 178.495 175.800 -0.116 0.000 1.089 89 F CA 1.565 59.406 58.000 -0.265 0.000 1.282 89 F CB -0.532 38.460 39.000 -0.013 0.000 1.010 89 F HN -0.026 nan 8.300 nan 0.000 0.485 90 S N -0.260 115.273 115.700 -0.278 0.000 2.382 90 S HA -0.095 4.469 4.470 0.157 0.000 0.228 90 S C 2.193 176.734 174.600 -0.099 0.000 1.027 90 S CA 1.226 59.274 58.200 -0.255 0.000 0.991 90 S CB -0.633 62.495 63.200 -0.121 0.000 0.823 90 S HN 0.503 nan 8.310 nan 0.000 0.469 91 A N 0.084 122.914 122.820 0.018 0.000 1.911 91 A HA 0.243 4.658 4.320 0.157 0.000 0.212 91 A C 2.078 179.671 177.584 0.015 0.000 1.189 91 A CA 1.072 53.166 52.037 0.095 0.000 0.639 91 A CB -0.311 18.847 19.000 0.264 0.000 0.839 91 A HN 0.445 nan 8.150 nan 0.000 0.449 92 V N -0.693 119.219 119.914 -0.003 0.000 3.307 92 V HA 0.060 4.275 4.120 0.157 0.000 0.253 92 V C 1.063 177.209 176.094 0.086 0.000 1.149 92 V CA 0.420 62.754 62.300 0.056 0.000 1.112 92 V CB -0.841 31.055 31.823 0.122 0.000 0.777 92 V HN 0.578 nan 8.190 nan 0.000 0.464 93 R N 0.288 120.803 120.500 0.025 0.000 3.964 93 R HA -0.292 4.143 4.340 0.157 0.000 0.391 93 R C 1.343 177.842 176.300 0.332 0.000 0.241 93 R CA 1.759 57.865 56.100 0.011 0.000 1.259 93 R CB -1.502 28.785 30.300 -0.023 0.000 1.039 93 R HN 0.445 nan 8.270 nan 0.000 0.544 94 E N 1.338 121.694 120.200 0.259 0.000 2.265 94 E HA -0.126 4.318 4.350 0.157 0.000 0.196 94 E C 0.955 177.682 176.600 0.211 0.000 0.996 94 E CA 1.247 57.806 56.400 0.265 0.000 0.832 94 E CB -0.182 29.616 29.700 0.163 0.000 0.756 94 E HN 0.320 nan 8.360 nan 0.000 0.491 95 D N 0.019 120.536 120.400 0.194 0.000 2.348 95 D HA -0.117 4.618 4.640 0.157 0.000 0.216 95 D C 1.208 177.646 176.300 0.230 0.000 0.970 95 D CA 0.431 54.529 54.000 0.162 0.000 0.889 95 D CB -0.136 40.740 40.800 0.126 0.000 0.912 95 D HN 0.139 nan 8.370 nan 0.000 0.524 96 F N 1.704 121.736 119.950 0.136 0.000 2.558 96 F HA 0.042 4.663 4.527 0.157 0.000 0.298 96 F C 1.962 177.810 175.800 0.081 0.000 1.119 96 F CA 0.544 58.623 58.000 0.132 0.000 1.451 96 F CB 0.072 39.208 39.000 0.226 0.000 1.091 96 F HN -0.221 nan 8.300 nan 0.000 0.563 97 K N 0.251 120.671 120.400 0.034 0.000 2.044 97 K HA -0.217 4.198 4.320 0.157 0.000 0.210 97 K C 1.538 178.042 176.600 -0.161 0.000 1.049 97 K CA 2.238 58.463 56.287 -0.103 0.000 0.927 97 K CB -0.250 32.234 32.500 -0.027 0.000 0.713 97 K HN 0.174 nan 8.250 nan 0.000 0.443 98 D N 0.355 120.702 120.400 -0.089 0.000 2.213 98 D HA -0.098 4.637 4.640 0.157 0.000 0.205 98 D C 1.842 178.073 176.300 -0.115 0.000 0.961 98 D CA 0.462 54.412 54.000 -0.084 0.000 0.853 98 D CB -0.028 40.752 40.800 -0.033 0.000 0.967 98 D HN 0.156 nan 8.370 nan 0.000 0.496 99 L N 1.509 122.661 121.223 -0.118 0.000 2.141 99 L HA -0.088 4.346 4.340 0.157 0.000 0.209 99 L C 2.084 178.799 176.870 -0.258 0.000 1.094 99 L CA 1.594 56.373 54.840 -0.101 0.000 0.763 99 L CB -0.370 41.736 42.059 0.079 0.000 0.908 99 L HN -0.173 nan 8.230 nan 0.000 0.437 100 K N -0.207 119.819 120.400 -0.624 0.000 2.001 100 K HA -0.169 4.246 4.320 0.157 0.000 0.214 100 K C -0.558 175.941 176.600 -0.168 0.000 1.050 100 K CA 2.225 58.109 56.287 -0.671 0.000 0.934 100 K CB -1.132 30.808 32.500 -0.934 0.000 0.718 100 K HN 0.282 nan 8.250 nan 0.000 0.443 101 P HA -0.160 nan 4.420 nan 0.000 0.219 101 P C 1.043 178.334 177.300 -0.015 0.000 1.150 101 P CA 1.190 64.284 63.100 -0.010 0.000 0.814 101 P CB -0.062 31.613 31.700 -0.041 0.000 0.787 102 Q N -0.321 119.439 119.800 -0.066 0.000 2.050 102 Q HA -0.184 4.250 4.340 0.157 0.000 0.202 102 Q C 2.058 178.003 176.000 -0.091 0.000 0.980 102 Q CA 1.304 57.072 55.803 -0.058 0.000 0.840 102 Q CB -0.683 28.020 28.738 -0.058 0.000 0.898 102 Q HN 0.097 nan 8.270 nan 0.000 0.424 103 L N -0.102 121.014 121.223 -0.178 0.000 1.970 103 L HA -0.150 4.284 4.340 0.157 0.000 0.212 103 L C 1.839 178.479 176.870 -0.383 0.000 1.071 103 L CA 2.082 56.706 54.840 -0.359 0.000 0.751 103 L CB -0.847 40.921 42.059 -0.485 0.000 0.889 103 L HN 0.364 nan 8.230 nan 0.000 0.432 104 W N -0.035 121.205 121.300 -0.100 0.000 2.363 104 W HA -0.152 4.600 4.660 0.153 0.000 0.296 104 W C 2.457 178.922 176.519 -0.091 0.000 1.212 104 W CA 0.837 58.116 57.345 -0.110 0.000 1.260 104 W CB -0.603 28.801 29.460 -0.093 0.000 1.131 104 W HN 0.258 nan 8.180 nan 0.000 0.530 105 N N 0.608 119.382 118.700 0.122 0.000 2.069 105 N HA -0.177 4.657 4.740 0.157 0.000 0.191 105 N C 1.778 177.321 175.510 0.055 0.000 1.031 105 N CA 2.096 55.187 53.050 0.068 0.000 0.852 105 N CB -1.238 37.270 38.487 0.035 0.000 1.018 105 N HN 0.136 nan 8.380 nan 0.000 0.423 106 A N 0.690 123.536 122.820 0.044 0.000 1.877 106 A HA -0.084 4.330 4.320 0.157 0.000 0.216 106 A C 2.516 180.219 177.584 0.199 0.000 1.186 106 A CA 1.475 53.581 52.037 0.116 0.000 0.620 106 A CB -0.852 18.243 19.000 0.158 0.000 0.822 106 A HN 0.108 nan 8.150 nan 0.000 0.443 107 V N 0.480 120.443 119.914 0.082 0.000 2.295 107 V HA -0.258 3.956 4.120 0.157 0.000 0.246 107 V C 2.383 178.516 176.094 0.065 0.000 1.049 107 V CA 2.463 64.796 62.300 0.054 0.000 1.024 107 V CB -0.866 30.821 31.823 -0.227 0.000 0.648 107 V HN 0.638 nan 8.190 nan 0.000 0.447 108 D N 0.007 120.444 120.400 0.062 0.000 2.123 108 D HA -0.187 4.547 4.640 0.157 0.000 0.196 108 D C 2.226 178.553 176.300 0.044 0.000 0.992 108 D CA 1.457 55.487 54.000 0.050 0.000 0.833 108 D CB -0.085 40.747 40.800 0.053 0.000 0.954 108 D HN 0.547 nan 8.370 nan 0.000 0.455 109 E N -0.444 119.781 120.200 0.042 0.000 2.150 109 E HA -0.178 4.266 4.350 0.157 0.000 0.193 109 E C 1.747 178.351 176.600 0.006 0.000 0.985 109 E CA 0.841 57.252 56.400 0.019 0.000 0.814 109 E CB 0.035 29.740 29.700 0.008 0.000 0.752 109 E HN 0.269 nan 8.360 nan 0.000 0.466 110 E N 0.347 120.558 120.200 0.017 0.000 2.170 110 E HA -0.074 4.371 4.350 0.157 0.000 0.191 110 E C 1.377 178.006 176.600 0.047 0.000 0.981 110 E CA 0.655 57.045 56.400 -0.016 0.000 0.830 110 E CB 0.289 29.938 29.700 -0.085 0.000 0.775 110 E HN 0.138 nan 8.360 nan 0.000 0.470 111 I N -1.283 119.339 120.570 0.086 0.000 4.655 111 I HA 0.159 4.423 4.170 0.157 0.000 0.333 111 I C -0.728 175.454 176.117 0.108 0.000 1.312 111 I CA 0.098 61.475 61.300 0.128 0.000 1.270 111 I CB 0.724 38.846 38.000 0.203 0.000 1.318 111 I HN 0.102 nan 8.210 nan 0.000 0.456 112 C N 1.319 120.662 119.300 0.072 0.000 3.234 112 C HA -0.148 4.406 4.460 0.157 0.000 0.291 112 C C 2.014 177.046 174.990 0.070 0.000 1.089 112 C CA 0.095 59.148 59.018 0.058 0.000 2.493 112 C CB -2.927 24.844 27.740 0.052 0.000 1.512 112 C HN 0.513 nan 8.230 nan 0.000 0.495 113 L N 0.856 122.111 121.223 0.053 0.000 2.079 113 L HA -0.229 4.205 4.340 0.157 0.000 0.210 113 L C 2.573 179.484 176.870 0.068 0.000 1.081 113 L CA 2.196 57.074 54.840 0.063 0.000 0.752 113 L CB -0.353 41.709 42.059 0.005 0.000 0.896 113 L HN 0.870 nan 8.230 nan 0.000 0.433 114 A N -0.813 122.029 122.820 0.037 0.000 2.172 114 A HA -0.200 4.215 4.320 0.157 0.000 0.216 114 A C 2.181 179.787 177.584 0.037 0.000 1.154 114 A CA 1.503 53.556 52.037 0.027 0.000 0.701 114 A CB -0.324 18.682 19.000 0.009 0.000 0.789 114 A HN 0.513 nan 8.150 nan 0.000 0.465 115 E N -1.553 118.678 120.200 0.052 0.000 2.476 115 E HA 0.090 4.535 4.350 0.157 0.000 0.199 115 E C -0.387 176.252 176.600 0.065 0.000 1.021 115 E CA -0.239 56.189 56.400 0.047 0.000 0.907 115 E CB 0.188 29.913 29.700 0.042 0.000 0.974 115 E HN 0.527 nan 8.360 nan 0.000 0.489 116 C N 2.323 121.688 119.300 0.110 0.000 2.539 116 C HA 0.250 4.804 4.460 0.157 0.000 0.392 116 C C 0.066 175.130 174.990 0.124 0.000 1.269 116 C CA -0.821 58.296 59.018 0.164 0.000 2.250 116 C CB 0.221 28.141 27.740 0.300 0.000 2.584 116 C HN 0.327 nan 8.230 nan 0.000 0.589 117 D N 2.203 122.671 120.400 0.113 0.000 2.264 117 D HA 0.423 5.157 4.640 0.157 0.000 0.250 117 D C -0.348 175.967 176.300 0.025 0.000 1.113 117 D CA 0.358 54.369 54.000 0.018 0.000 0.871 117 D CB 1.135 41.967 40.800 0.054 0.000 1.167 117 D HN 0.396 nan 8.370 nan 0.000 0.447 118 I N 2.247 122.700 120.570 -0.195 0.000 2.474 118 I HA 0.317 4.581 4.170 0.157 0.000 0.294 118 I C -0.783 175.139 176.117 -0.325 0.000 1.005 118 I CA -0.790 60.454 61.300 -0.094 0.000 1.113 118 I CB 1.054 39.066 38.000 0.020 0.000 1.289 118 I HN 0.227 nan 8.210 nan 0.000 0.436 119 Y N 2.553 123.043 120.300 0.317 0.000 2.605 119 Y HA 0.616 5.261 4.550 0.158 0.000 0.343 119 Y C 0.114 176.379 175.900 0.609 0.000 1.036 119 Y CA -0.865 57.479 58.100 0.406 0.000 1.065 119 Y CB 2.211 40.865 38.460 0.323 0.000 1.288 119 Y HN 0.549 nan 8.280 nan 0.000 0.481 120 S N 0.188 116.315 115.700 0.712 0.000 2.570 120 S HA 0.646 5.211 4.470 0.157 0.000 0.286 120 S C -1.898 173.061 174.600 0.599 0.000 1.099 120 S CA -0.801 57.752 58.200 0.589 0.000 0.913 120 S CB 1.934 65.319 63.200 0.309 0.000 1.085 120 S HN 0.611 nan 8.310 nan 0.000 0.480 121 Y N 1.468 121.987 120.300 0.365 0.000 2.335 121 Y HA 0.640 5.288 4.550 0.163 0.000 0.338 121 Y C -1.344 174.532 175.900 -0.040 0.000 0.977 121 Y CA -0.946 57.182 58.100 0.047 0.000 1.114 121 Y CB 1.349 39.901 38.460 0.154 0.000 1.182 121 Y HN 0.880 nan 8.280 nan 0.000 0.463 122 N N 7.985 126.285 118.700 -0.667 0.000 2.609 122 N HA 0.305 5.139 4.740 0.157 0.000 0.268 122 N C -3.063 172.058 175.510 -0.648 0.000 1.106 122 N CA -1.498 51.241 53.050 -0.518 0.000 0.823 122 N CB 1.543 39.915 38.487 -0.191 0.000 1.263 122 N HN 0.368 nan 8.380 nan 0.000 0.533 123 P HA 0.049 nan 4.420 nan 0.000 0.268 123 P C -0.571 176.618 177.300 -0.186 0.000 1.205 123 P CA 0.042 62.859 63.100 -0.471 0.000 0.771 123 P CB 0.881 32.439 31.700 -0.237 0.000 0.858 124 D N 1.750 122.100 120.400 -0.084 0.000 2.423 124 D HA 0.017 4.751 4.640 0.157 0.000 0.238 124 D C 1.720 178.009 176.300 -0.019 0.000 1.142 124 D CA -0.049 53.949 54.000 -0.003 0.000 0.884 124 D CB 0.725 41.568 40.800 0.072 0.000 1.199 124 D HN 0.298 nan 8.370 nan 0.000 0.438 125 L N 1.199 122.416 121.223 -0.011 0.000 2.131 125 L HA -0.178 4.256 4.340 0.157 0.000 0.210 125 L C 1.866 178.725 176.870 -0.017 0.000 1.092 125 L CA 1.034 55.863 54.840 -0.018 0.000 0.759 125 L CB -0.355 41.696 42.059 -0.014 0.000 0.903 125 L HN 0.450 nan 8.230 nan 0.000 0.435 126 D N -1.737 118.658 120.400 -0.008 0.000 2.347 126 D HA -0.087 4.647 4.640 0.157 0.000 0.213 126 D C 1.158 177.444 176.300 -0.023 0.000 0.985 126 D CA 0.476 54.468 54.000 -0.012 0.000 0.879 126 D CB 0.164 40.963 40.800 -0.001 0.000 0.919 126 D HN 0.116 nan 8.370 nan 0.000 0.526 127 S N 0.125 115.811 115.700 -0.023 0.000 2.711 127 S HA 0.080 4.644 4.470 0.157 0.000 0.247 127 S C -0.486 174.080 174.600 -0.057 0.000 1.079 127 S CA -0.653 57.525 58.200 -0.037 0.000 1.050 127 S CB 0.425 63.620 63.200 -0.007 0.000 0.885 127 S HN 0.126 nan 8.310 nan 0.000 0.498 128 D N 2.691 123.051 120.400 -0.066 0.000 2.347 128 D HA 0.324 5.058 4.640 0.157 0.000 0.235 128 D C -1.724 174.458 176.300 -0.197 0.000 1.149 128 D CA -2.018 51.942 54.000 -0.067 0.000 0.850 128 D CB 1.576 42.366 40.800 -0.016 0.000 1.061 128 D HN 0.027 nan 8.370 nan 0.000 0.487 129 P HA 0.025 nan 4.420 nan 0.000 0.222 129 P C 0.932 177.710 177.300 -0.871 0.000 1.153 129 P CA 0.535 63.157 63.100 -0.796 0.000 0.798 129 P CB 0.074 30.939 31.700 -1.391 0.000 0.796 130 F N -0.386 119.282 119.950 -0.469 0.000 2.661 130 F HA 0.235 4.858 4.527 0.159 0.000 0.298 130 F C 1.838 177.540 175.800 -0.164 0.000 1.137 130 F CA 0.805 58.600 58.000 -0.342 0.000 1.454 130 F CB -1.132 37.696 39.000 -0.286 0.000 1.103 130 F HN -0.005 nan 8.300 nan 0.000 0.577 131 G N 0.809 109.596 108.800 -0.021 0.000 2.645 131 G HA2 -0.293 3.761 3.960 0.157 0.000 0.246 131 G HA3 -0.293 3.761 3.960 0.157 0.000 0.246 131 G C -0.311 174.582 174.900 -0.011 0.000 1.322 131 G CA -0.464 44.625 45.100 -0.019 0.000 0.898 131 G HN 0.395 nan 8.290 nan 0.000 0.573 132 E N 1.542 121.729 120.200 -0.021 0.000 1.856 132 E HA 0.318 4.762 4.350 0.157 0.000 0.263 132 E C 0.115 176.691 176.600 -0.040 0.000 1.137 132 E CA 0.323 56.704 56.400 -0.032 0.000 1.007 132 E CB 0.303 29.985 29.700 -0.030 0.000 1.117 132 E HN 0.554 nan 8.360 nan 0.000 0.438 133 D N 1.662 122.030 120.400 -0.055 0.000 2.368 133 D HA 0.060 4.794 4.640 0.157 0.000 0.218 133 D C 1.240 177.471 176.300 -0.115 0.000 1.112 133 D CA -0.111 53.841 54.000 -0.079 0.000 0.834 133 D CB 0.195 40.946 40.800 -0.082 0.000 0.953 133 D HN 0.454 nan 8.370 nan 0.000 0.505 134 G N 0.069 108.810 108.800 -0.099 0.000 2.187 134 G HA2 -0.310 3.744 3.960 0.157 0.000 0.261 134 G HA3 -0.310 3.744 3.960 0.157 0.000 0.261 134 G C 0.345 175.161 174.900 -0.141 0.000 1.000 134 G CA 0.498 45.536 45.100 -0.103 0.000 0.718 134 G HN 0.436 nan 8.290 nan 0.000 0.519 135 S N -0.760 114.827 115.700 -0.189 0.000 2.576 135 S HA 0.433 4.998 4.470 0.157 0.000 0.276 135 S C 1.717 176.190 174.600 -0.212 0.000 1.339 135 S CA -0.239 57.796 58.200 -0.276 0.000 1.039 135 S CB 1.120 64.086 63.200 -0.389 0.000 0.902 135 S HN 0.313 nan 8.310 nan 0.000 0.516 136 L N 1.655 122.740 121.223 -0.230 0.000 2.375 136 L HA 0.242 4.676 4.340 0.157 0.000 0.215 136 L C 0.374 177.279 176.870 0.057 0.000 1.108 136 L CA 0.233 55.038 54.840 -0.058 0.000 0.830 136 L CB 0.063 42.149 42.059 0.044 0.000 0.959 136 L HN 0.698 nan 8.230 nan 0.000 0.457 137 W N -0.919 120.330 121.300 -0.085 0.000 3.146 137 W HA 0.586 5.341 4.660 0.159 0.000 0.319 137 W C -1.187 175.240 176.519 -0.153 0.000 1.258 137 W CA -0.967 56.327 57.345 -0.085 0.000 1.189 137 W CB 0.852 30.285 29.460 -0.046 0.000 1.412 137 W HN -0.186 nan 8.180 nan 0.000 0.567 138 S N 1.100 116.934 115.700 0.223 0.000 2.547 138 S HA 0.845 5.409 4.470 0.157 0.000 0.270 138 S C -1.394 173.268 174.600 0.103 0.000 1.150 138 S CA -0.768 57.407 58.200 -0.042 0.000 0.850 138 S CB 2.129 65.140 63.200 -0.315 0.000 1.118 138 S HN 1.016 nan 8.310 nan 0.000 0.461 139 F N -0.801 119.121 119.950 -0.047 0.000 2.613 139 F HA 0.778 5.399 4.527 0.156 0.000 0.310 139 F C -1.253 174.327 175.800 -0.367 0.000 1.085 139 F CA -1.053 56.779 58.000 -0.280 0.000 0.945 139 F CB 1.537 40.332 39.000 -0.341 0.000 1.298 139 F HN 0.587 nan 8.300 nan 0.000 0.455 140 N N 2.608 121.206 118.700 -0.171 0.000 2.607 140 N HA 0.193 5.028 4.740 0.157 0.000 0.271 140 N C -2.062 173.327 175.510 -0.201 0.000 1.142 140 N CA -0.298 52.683 53.050 -0.115 0.000 0.810 140 N CB 1.467 40.087 38.487 0.222 0.000 1.306 140 N HN 0.566 nan 8.380 nan 0.000 0.536 141 Y N 0.837 121.117 120.300 -0.033 0.000 2.387 141 Y HA 0.519 5.153 4.550 0.140 0.000 0.336 141 Y C -0.155 175.622 175.900 -0.205 0.000 1.067 141 Y CA -0.619 57.430 58.100 -0.084 0.000 1.114 141 Y CB 1.090 39.436 38.460 -0.191 0.000 1.208 141 Y HN 0.241 nan 8.280 nan 0.000 0.458 142 F N 3.060 123.173 119.950 0.272 0.000 2.477 142 F HA 0.477 5.096 4.527 0.152 0.000 0.335 142 F C -1.143 174.712 175.800 0.092 0.000 1.130 142 F CA -0.937 57.261 58.000 0.329 0.000 0.948 142 F CB 0.871 40.124 39.000 0.423 0.000 1.154 142 F HN 0.221 nan 8.300 nan 0.000 0.439 143 F N 3.749 124.074 119.950 0.624 0.000 2.332 143 F HA 0.264 4.885 4.527 0.157 0.000 0.368 143 F C -0.576 175.539 175.800 0.524 0.000 1.110 143 F CA -1.001 57.292 58.000 0.490 0.000 1.087 143 F CB 0.552 39.776 39.000 0.372 0.000 1.235 143 F HN 0.346 nan 8.300 nan 0.000 0.470 144 Y N 4.780 125.368 120.300 0.479 0.000 2.402 144 Y HA 0.334 4.977 4.550 0.155 0.000 0.332 144 Y C -0.593 175.475 175.900 0.281 0.000 0.960 144 Y CA -1.934 56.390 58.100 0.374 0.000 1.228 144 Y CB 0.585 39.296 38.460 0.418 0.000 1.120 144 Y HN 0.483 nan 8.280 nan 0.000 0.491 145 N N 6.156 125.083 118.700 0.378 0.000 2.500 145 N HA 0.115 4.949 4.740 0.157 0.000 0.236 145 N C 0.457 175.960 175.510 -0.011 0.000 1.022 145 N CA 0.056 53.187 53.050 0.136 0.000 0.935 145 N CB 0.801 39.386 38.487 0.162 0.000 1.147 145 N HN 0.755 nan 8.380 nan 0.000 0.512 146 K N 2.329 122.582 120.400 -0.245 0.000 2.217 146 K HA -0.071 4.343 4.320 0.157 0.000 0.202 146 K C 1.736 178.294 176.600 -0.070 0.000 1.051 146 K CA 0.620 56.724 56.287 -0.303 0.000 0.952 146 K CB 0.384 32.668 32.500 -0.359 0.000 0.736 146 K HN 0.462 nan 8.250 nan 0.000 0.453 147 R N 1.254 121.736 120.500 -0.030 0.000 2.075 147 R HA -0.047 4.388 4.340 0.157 0.000 0.232 147 R C 1.916 178.232 176.300 0.027 0.000 1.126 147 R CA 1.022 57.125 56.100 0.004 0.000 0.963 147 R CB -0.071 30.234 30.300 0.008 0.000 0.858 147 R HN 0.126 nan 8.270 nan 0.000 0.435 148 L N 0.848 122.098 121.223 0.045 0.000 2.478 148 L HA 0.059 4.493 4.340 0.157 0.000 0.223 148 L C 0.324 177.239 176.870 0.076 0.000 1.140 148 L CA 0.498 55.374 54.840 0.060 0.000 0.842 148 L CB -0.103 42.002 42.059 0.075 0.000 0.953 148 L HN 0.173 nan 8.230 nan 0.000 0.452 149 K N 1.020 121.479 120.400 0.099 0.000 3.257 149 K HA -0.209 4.205 4.320 0.157 0.000 0.270 149 K C 0.128 176.798 176.600 0.117 0.000 0.984 149 K CA 0.517 56.877 56.287 0.121 0.000 0.739 149 K CB -1.094 31.441 32.500 0.057 0.000 1.351 149 K HN 0.320 nan 8.250 nan 0.000 0.463 150 R N 0.790 121.418 120.500 0.213 0.000 2.651 150 R HA 0.581 5.015 4.340 0.157 0.000 0.278 150 R C -1.257 175.224 176.300 0.302 0.000 1.010 150 R CA -0.783 55.431 56.100 0.191 0.000 0.896 150 R CB 1.353 31.746 30.300 0.155 0.000 1.211 150 R HN 0.188 nan 8.270 nan 0.000 0.456 151 I N 3.718 124.451 120.570 0.272 0.000 2.466 151 I HA 0.313 4.578 4.170 0.157 0.000 0.289 151 I C -0.586 175.818 176.117 0.479 0.000 1.026 151 I CA -1.115 60.408 61.300 0.372 0.000 1.078 151 I CB 2.321 40.455 38.000 0.223 0.000 1.249 151 I HN 0.269 nan 8.210 nan 0.000 0.429 152 V N 6.391 126.644 119.914 0.565 0.000 2.407 152 V HA 0.300 4.515 4.120 0.157 0.000 0.278 152 V C -0.612 175.903 176.094 0.702 0.000 1.037 152 V CA -0.452 62.211 62.300 0.605 0.000 0.900 152 V CB 1.469 33.630 31.823 0.562 0.000 0.983 152 V HN 0.403 nan 8.190 nan 0.000 0.459 153 F N 6.858 127.070 119.950 0.436 0.000 2.444 153 F HA 0.667 5.287 4.527 0.156 0.000 0.342 153 F C -1.073 174.924 175.800 0.328 0.000 1.121 153 F CA -1.556 56.617 58.000 0.289 0.000 0.997 153 F CB 1.324 40.464 39.000 0.232 0.000 1.130 153 F HN 0.384 nan 8.300 nan 0.000 0.454 154 F N 5.717 125.422 119.950 -0.408 0.000 2.496 154 F HA 0.515 5.140 4.527 0.162 0.000 0.341 154 F C -1.013 174.540 175.800 -0.411 0.000 1.134 154 F CA -1.163 56.697 58.000 -0.232 0.000 0.968 154 F CB 1.248 40.392 39.000 0.239 0.000 1.205 154 F HN 0.386 nan 8.300 nan 0.000 0.436 155 S N 6.132 121.618 115.700 -0.357 0.000 2.659 155 S HA 0.805 5.370 4.470 0.157 0.000 0.312 155 S C -1.226 173.099 174.600 -0.458 0.000 1.114 155 S CA -0.163 57.738 58.200 -0.498 0.000 1.063 155 S CB 0.341 63.289 63.200 -0.421 0.000 0.996 155 S HN 0.689 nan 8.310 nan 0.000 0.478 156 C N 3.964 122.731 119.300 -0.889 0.000 2.994 156 C HA 0.897 5.451 4.460 0.157 0.000 0.304 156 C C -0.661 173.884 174.990 -0.741 0.000 1.273 156 C CA -0.945 57.627 59.018 -0.743 0.000 1.537 156 C CB 1.932 29.188 27.740 -0.806 0.000 2.001 156 C HN 1.050 nan 8.230 nan 0.000 0.471 157 R N 0.729 120.792 120.500 -0.730 0.000 2.692 157 R HA 0.888 5.323 4.340 0.157 0.000 0.269 157 R C -1.159 174.405 176.300 -1.228 0.000 1.030 157 R CA -0.300 55.139 56.100 -1.103 0.000 0.882 157 R CB 1.652 31.520 30.300 -0.719 0.000 1.250 157 R HN 0.711 nan 8.270 nan 0.000 0.465 158 S N 0.000 114.701 115.700 -1.665 0.000 2.498 158 S HA 0.000 4.564 4.470 0.157 0.000 0.327 158 S CA 0.000 57.621 58.200 -0.965 0.000 1.107 158 S CB 0.000 62.834 63.200 -0.611 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517