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 3pru_1_A DATA FIRST_RESID 15 DATA SEQUENCE YNESRPVELR PDFSLDDAKX VIRAVYRQVL GNDYIXDSER LKGAESLLTN DATA SEQUENCE GSISVREFVR TVAKSELYKK KFLYNNFQTR VIELNYKHLL GRAPFSEDEV DATA SEQUENCE IFHLDLYENQ GFDADIDSYI DSVEYQENFG ENIVPYYRFN NQ 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 15 Y HA 0.000 nan 4.550 nan 0.000 0.201 15 Y C 0.000 175.892 175.900 -0.014 0.000 1.272 15 Y CA 0.000 58.085 58.100 -0.025 0.000 1.940 15 Y CB 0.000 38.452 38.460 -0.013 0.000 1.050 16 N N -1.424 117.369 118.700 0.155 0.000 2.857 16 N HA -0.261 4.485 4.740 0.009 0.000 0.242 16 N C -0.498 175.051 175.510 0.064 0.000 0.983 16 N CA 2.139 55.221 53.050 0.052 0.000 0.934 16 N CB -0.465 38.015 38.487 -0.011 0.000 1.115 16 N HN 0.874 nan 8.380 nan 0.000 0.593 17 E N -1.712 118.544 120.200 0.092 0.000 2.433 17 E HA 0.619 4.974 4.350 0.009 0.000 0.278 17 E C 0.527 177.154 176.600 0.045 0.000 0.976 17 E CA -0.205 56.232 56.400 0.061 0.000 0.793 17 E CB 1.049 30.788 29.700 0.066 0.000 1.311 17 E HN -0.117 nan 8.360 nan 0.000 0.460 18 S N 1.287 117.001 115.700 0.023 0.000 2.356 18 S HA -0.053 4.423 4.470 0.009 0.000 0.223 18 S C 0.421 175.009 174.600 -0.021 0.000 1.032 18 S CA 1.385 59.590 58.200 0.007 0.000 1.005 18 S CB -0.413 62.792 63.200 0.008 0.000 0.867 18 S HN 0.504 nan 8.310 nan 0.000 0.449 19 R N 0.597 121.078 120.500 -0.032 0.000 3.366 19 R HA -0.159 4.186 4.340 0.009 0.000 0.641 19 R C -2.232 174.004 176.300 -0.107 0.000 0.241 19 R CA 1.140 57.191 56.100 -0.081 0.000 1.970 19 R CB -2.558 27.659 30.300 -0.138 0.000 0.826 19 R HN 0.388 nan 8.270 nan 0.000 0.637 20 P HA 0.118 nan 4.420 nan 0.000 0.288 20 P C -0.349 176.877 177.300 -0.123 0.000 1.291 20 P CA -0.387 62.565 63.100 -0.247 0.000 0.766 20 P CB 0.218 31.732 31.700 -0.310 0.000 1.242 21 V N 0.272 120.116 119.914 -0.116 0.000 2.446 21 V HA 0.145 4.270 4.120 0.009 0.000 0.276 21 V C 0.710 176.778 176.094 -0.045 0.000 1.030 21 V CA 0.608 62.866 62.300 -0.071 0.000 1.033 21 V CB -0.742 31.040 31.823 -0.068 0.000 0.993 21 V HN 0.589 nan 8.190 nan 0.000 0.477 22 E N 4.141 124.317 120.200 -0.040 0.000 2.383 22 E HA 0.545 4.901 4.350 0.009 0.000 0.275 22 E C -1.678 174.886 176.600 -0.061 0.000 0.918 22 E CA -1.033 55.348 56.400 -0.032 0.000 0.764 22 E CB 2.148 31.846 29.700 -0.002 0.000 1.252 22 E HN 0.491 nan 8.360 nan 0.000 0.449 23 L N 4.278 125.444 121.223 -0.095 0.000 2.321 23 L HA 0.390 4.735 4.340 0.009 0.000 0.272 23 L C -0.328 176.520 176.870 -0.036 0.000 1.050 23 L CA -0.112 54.623 54.840 -0.175 0.000 0.893 23 L CB 0.087 41.905 42.059 -0.401 0.000 1.272 23 L HN 0.466 nan 8.230 nan 0.000 0.435 24 R N 4.259 124.793 120.500 0.058 0.000 2.679 24 R HA 0.345 4.690 4.340 0.009 0.000 0.269 24 R C -2.197 174.239 176.300 0.227 0.000 1.076 24 R CA -1.643 54.523 56.100 0.110 0.000 1.160 24 R CB -0.293 30.058 30.300 0.086 0.000 1.054 24 R HN 0.395 nan 8.270 nan 0.000 0.507 25 P HA -0.068 nan 4.420 nan 0.000 0.268 25 P C -0.643 176.712 177.300 0.091 0.000 1.205 25 P CA 0.216 63.417 63.100 0.170 0.000 0.771 25 P CB 0.404 32.157 31.700 0.089 0.000 0.858 26 D N -0.348 120.025 120.400 -0.044 0.000 2.947 26 D HA -0.157 4.489 4.640 0.009 0.000 0.224 26 D C 0.124 176.330 176.300 -0.157 0.000 1.132 26 D CA 0.668 54.564 54.000 -0.174 0.000 0.801 26 D CB -1.921 38.833 40.800 -0.078 0.000 1.097 26 D HN 0.441 nan 8.370 nan 0.000 0.431 27 F N 0.702 120.646 119.950 -0.011 0.000 2.545 27 F HA 0.365 4.896 4.527 0.007 0.000 0.348 27 F C 1.294 177.085 175.800 -0.015 0.000 1.163 27 F CA -0.824 57.168 58.000 -0.014 0.000 1.331 27 F CB 0.261 39.249 39.000 -0.021 0.000 1.138 27 F HN -0.077 nan 8.300 nan 0.000 0.602 28 S N 2.794 118.583 115.700 0.149 0.000 2.645 28 S HA 0.249 4.725 4.470 0.009 0.000 0.266 28 S C 0.832 175.538 174.600 0.177 0.000 1.258 28 S CA -0.477 57.770 58.200 0.077 0.000 0.990 28 S CB 1.327 64.560 63.200 0.055 0.000 0.967 28 S HN 0.931 nan 8.310 nan 0.000 0.556 29 L N 0.582 121.862 121.223 0.096 0.000 2.042 29 L HA -0.115 4.230 4.340 0.009 0.000 0.210 29 L C 2.078 179.000 176.870 0.086 0.000 1.076 29 L CA 2.195 57.097 54.840 0.104 0.000 0.749 29 L CB -0.909 41.181 42.059 0.052 0.000 0.893 29 L HN 0.961 nan 8.230 nan 0.000 0.432 30 D N -0.923 119.518 120.400 0.067 0.000 2.144 30 D HA -0.219 4.426 4.640 0.009 0.000 0.199 30 D C 1.381 177.712 176.300 0.051 0.000 0.984 30 D CA 1.321 55.351 54.000 0.050 0.000 0.834 30 D CB 0.101 40.926 40.800 0.041 0.000 0.955 30 D HN 0.469 nan 8.370 nan 0.000 0.465 31 D N 0.556 121.006 120.400 0.083 0.000 2.104 31 D HA -0.141 4.504 4.640 0.009 0.000 0.194 31 D C 2.013 178.309 176.300 -0.007 0.000 0.994 31 D CA 1.343 55.383 54.000 0.067 0.000 0.830 31 D CB -0.399 40.488 40.800 0.145 0.000 0.959 31 D HN 0.264 nan 8.370 nan 0.000 0.452 32 A N 1.027 123.851 122.820 0.007 0.000 1.972 32 A HA -0.138 4.187 4.320 0.009 0.000 0.219 32 A C 1.437 178.948 177.584 -0.123 0.000 1.169 32 A CA 0.918 52.870 52.037 -0.142 0.000 0.635 32 A CB -0.160 18.796 19.000 -0.073 0.000 0.810 32 A HN 0.102 nan 8.150 nan 0.000 0.446 36 I N 1.020 121.478 120.570 -0.187 0.000 2.179 36 I HA -0.226 3.949 4.170 0.009 0.000 0.242 36 I C 2.606 178.626 176.117 -0.162 0.000 1.088 36 I CA 2.111 63.261 61.300 -0.249 0.000 1.357 36 I CB -0.254 37.556 38.000 -0.318 0.000 1.051 36 I HN 0.317 nan 8.210 nan 0.000 0.409 37 R N 0.806 121.299 120.500 -0.013 0.000 2.120 37 R HA -0.105 4.240 4.340 0.009 0.000 0.234 37 R C 2.396 178.759 176.300 0.105 0.000 1.123 37 R CA 1.308 57.483 56.100 0.125 0.000 0.975 37 R CB -0.544 29.865 30.300 0.181 0.000 0.866 37 R HN 0.353 nan 8.270 nan 0.000 0.446 38 A N 0.901 123.745 122.820 0.041 0.000 1.933 38 A HA -0.109 4.217 4.320 0.009 0.000 0.218 38 A C 2.350 179.944 177.584 0.017 0.000 1.175 38 A CA 1.351 53.406 52.037 0.031 0.000 0.628 38 A CB -0.417 18.579 19.000 -0.007 0.000 0.814 38 A HN 0.127 nan 8.150 nan 0.000 0.444 39 V N -1.518 118.386 119.914 -0.017 0.000 2.453 39 V HA -0.194 3.931 4.120 0.009 0.000 0.247 39 V C 2.342 178.433 176.094 -0.005 0.000 1.048 39 V CA 1.553 63.839 62.300 -0.024 0.000 1.049 39 V CB -0.908 30.942 31.823 0.044 0.000 0.672 39 V HN 0.635 nan 8.190 nan 0.000 0.457 40 Y N 0.441 120.763 120.300 0.036 0.000 2.200 40 Y HA -0.116 4.439 4.550 0.009 0.000 0.290 40 Y C 2.634 178.501 175.900 -0.056 0.000 1.137 40 Y CA 1.362 59.432 58.100 -0.050 0.000 1.163 40 Y CB -0.636 37.750 38.460 -0.124 0.000 0.988 40 Y HN 0.116 nan 8.280 nan 0.000 0.518 41 R N 0.005 120.599 120.500 0.158 0.000 2.081 41 R HA -0.224 4.121 4.340 0.009 0.000 0.235 41 R C 2.313 178.674 176.300 0.102 0.000 1.131 41 R CA 1.750 57.940 56.100 0.149 0.000 0.960 41 R CB -0.148 30.267 30.300 0.191 0.000 0.856 41 R HN 0.264 nan 8.270 nan 0.000 0.436 42 Q N -0.384 119.459 119.800 0.071 0.000 2.049 42 Q HA -0.043 4.302 4.340 0.009 0.000 0.198 42 Q C 1.660 177.669 176.000 0.015 0.000 0.971 42 Q CA 1.702 57.534 55.803 0.049 0.000 0.833 42 Q CB 0.131 28.873 28.738 0.007 0.000 0.896 42 Q HN 0.211 nan 8.270 nan 0.000 0.434 43 V N 0.314 120.216 119.914 -0.019 0.000 3.235 43 V HA 0.029 4.154 4.120 0.009 0.000 0.259 43 V C 1.437 177.417 176.094 -0.191 0.000 1.133 43 V CA 0.810 63.068 62.300 -0.071 0.000 1.128 43 V CB -0.090 31.715 31.823 -0.030 0.000 0.757 43 V HN 0.329 nan 8.190 nan 0.000 0.469 44 L N 0.392 121.568 121.223 -0.078 0.000 2.769 44 L HA 0.421 4.767 4.340 0.009 0.000 0.240 44 L C 1.507 178.412 176.870 0.059 0.000 1.163 44 L CA 0.484 55.340 54.840 0.026 0.000 0.962 44 L CB -0.074 42.008 42.059 0.040 0.000 1.258 44 L HN 0.449 nan 8.230 nan 0.000 0.513 45 G N 1.139 109.895 108.800 -0.072 0.000 2.305 45 G HA2 -0.377 3.588 3.960 0.009 0.000 0.287 45 G HA3 -0.377 3.588 3.960 0.009 0.000 0.287 45 G C 0.590 175.575 174.900 0.142 0.000 1.036 45 G CA 0.661 45.834 45.100 0.121 0.000 0.887 45 G HN 0.601 nan 8.290 nan 0.000 0.505 46 N N -1.250 117.526 118.700 0.125 0.000 2.936 46 N HA -0.156 4.589 4.740 0.009 0.000 0.236 46 N C 0.135 175.743 175.510 0.163 0.000 0.930 46 N CA 1.516 54.661 53.050 0.157 0.000 0.966 46 N CB -1.093 37.478 38.487 0.139 0.000 1.090 46 N HN 0.731 nan 8.380 nan 0.000 0.592 47 D N 0.507 120.975 120.400 0.115 0.000 2.363 47 D HA -0.042 4.603 4.640 0.009 0.000 0.263 47 D C -0.158 176.180 176.300 0.062 0.000 1.258 47 D CA 0.294 54.339 54.000 0.074 0.000 0.907 47 D CB 0.044 40.847 40.800 0.005 0.000 1.107 47 D HN 0.189 nan 8.370 nan 0.000 0.495 48 Y N 3.166 123.459 120.300 -0.011 0.000 2.402 48 Y HA 0.129 4.681 4.550 0.003 0.000 0.333 48 Y C 0.919 176.783 175.900 -0.059 0.000 1.076 48 Y CA -0.259 57.828 58.100 -0.021 0.000 1.299 48 Y CB 0.445 38.903 38.460 -0.002 0.000 1.197 48 Y HN 0.297 nan 8.280 nan 0.000 0.517 52 S N 0.382 116.065 115.700 -0.029 0.000 2.465 52 S HA -0.151 4.325 4.470 0.009 0.000 0.241 52 S C 1.511 176.084 174.600 -0.045 0.000 1.000 52 S CA 1.389 59.573 58.200 -0.027 0.000 0.964 52 S CB -0.304 62.882 63.200 -0.023 0.000 0.763 52 S HN 0.416 nan 8.310 nan 0.000 0.512 53 E N 0.807 120.959 120.200 -0.081 0.000 2.250 53 E HA 0.098 4.454 4.350 0.009 0.000 0.192 53 E C 0.432 176.947 176.600 -0.142 0.000 0.986 53 E CA -0.163 56.168 56.400 -0.115 0.000 0.849 53 E CB 0.122 29.727 29.700 -0.157 0.000 0.797 53 E HN 0.548 nan 8.360 nan 0.000 0.482 54 R N 1.327 121.728 120.500 -0.165 0.000 2.583 54 R HA 0.017 4.362 4.340 0.009 0.000 0.274 54 R C 0.045 176.375 176.300 0.050 0.000 0.998 54 R CA 0.209 56.235 56.100 -0.123 0.000 1.081 54 R CB 0.243 30.523 30.300 -0.033 0.000 0.940 54 R HN 0.083 nan 8.270 nan 0.000 0.413 55 L N 4.612 125.945 121.223 0.183 0.000 2.422 55 L HA 0.124 4.470 4.340 0.009 0.000 0.256 55 L C 1.099 178.115 176.870 0.244 0.000 1.202 55 L CA -0.025 54.930 54.840 0.193 0.000 1.119 55 L CB 0.075 42.252 42.059 0.197 0.000 1.383 55 L HN 0.570 nan 8.230 nan 0.000 0.411 56 K N 1.467 121.964 120.400 0.161 0.000 2.211 56 K HA -0.061 4.265 4.320 0.009 0.000 0.203 56 K C 2.117 178.782 176.600 0.108 0.000 1.050 56 K CA 1.036 57.404 56.287 0.135 0.000 0.945 56 K CB 0.035 32.589 32.500 0.090 0.000 0.732 56 K HN 0.728 nan 8.250 nan 0.000 0.451 57 G N 1.689 110.550 108.800 0.101 0.000 2.491 57 G HA2 -0.323 3.643 3.960 0.009 0.000 0.218 57 G HA3 -0.323 3.643 3.960 0.009 0.000 0.218 57 G C 1.634 176.594 174.900 0.100 0.000 1.180 57 G CA 1.161 46.311 45.100 0.083 0.000 0.774 57 G HN 0.367 nan 8.290 nan 0.000 0.562 58 A N 0.610 123.527 122.820 0.162 0.000 1.968 58 A HA 0.071 4.397 4.320 0.009 0.000 0.217 58 A C 2.148 179.825 177.584 0.156 0.000 1.169 58 A CA 1.754 53.926 52.037 0.226 0.000 0.638 58 A CB -0.325 18.883 19.000 0.346 0.000 0.812 58 A HN 0.490 nan 8.150 nan 0.000 0.446 59 E N 0.225 120.501 120.200 0.127 0.000 2.097 59 E HA -0.217 4.139 4.350 0.009 0.000 0.196 59 E C 2.317 178.836 176.600 -0.134 0.000 1.000 59 E CA 1.676 57.981 56.400 -0.158 0.000 0.804 59 E CB -0.265 29.425 29.700 -0.017 0.000 0.740 59 E HN 0.747 nan 8.360 nan 0.000 0.454 60 S N 0.865 116.550 115.700 -0.024 0.000 2.387 60 S HA -0.074 4.401 4.470 0.009 0.000 0.226 60 S C 2.100 176.694 174.600 -0.009 0.000 1.026 60 S CA 0.472 58.665 58.200 -0.011 0.000 0.972 60 S CB -0.287 62.923 63.200 0.017 0.000 0.814 60 S HN 0.175 nan 8.310 nan 0.000 0.477 61 L N 0.325 121.549 121.223 0.001 0.000 2.131 61 L HA -0.015 4.330 4.340 0.009 0.000 0.210 61 L C 2.586 179.447 176.870 -0.015 0.000 1.092 61 L CA 0.901 55.748 54.840 0.012 0.000 0.759 61 L CB -0.522 41.560 42.059 0.039 0.000 0.903 61 L HN 0.349 nan 8.230 nan 0.000 0.435 62 L N -0.597 120.564 121.223 -0.103 0.000 2.005 62 L HA -0.165 4.180 4.340 0.009 0.000 0.207 62 L C 2.473 179.290 176.870 -0.088 0.000 1.072 62 L CA 2.059 56.791 54.840 -0.181 0.000 0.744 62 L CB -0.706 41.066 42.059 -0.479 0.000 0.895 62 L HN 0.117 nan 8.230 nan 0.000 0.433 63 T N 0.287 114.799 114.554 -0.070 0.000 2.803 63 T HA -0.111 4.244 4.350 0.009 0.000 0.269 63 T C 1.136 175.953 174.700 0.195 0.000 1.052 63 T CA 1.421 63.570 62.100 0.081 0.000 1.136 63 T CB -0.410 68.477 68.868 0.032 0.000 0.864 63 T HN 0.322 nan 8.240 nan 0.000 0.467 64 N N 0.692 119.454 118.700 0.104 0.000 2.346 64 N HA 0.249 4.994 4.740 0.009 0.000 0.225 64 N C 1.316 176.890 175.510 0.107 0.000 1.144 64 N CA 0.353 53.453 53.050 0.083 0.000 0.837 64 N CB -0.012 38.500 38.487 0.040 0.000 1.069 64 N HN 0.476 nan 8.380 nan 0.000 0.487 65 G N 0.070 108.998 108.800 0.214 0.000 2.212 65 G HA2 -0.364 3.602 3.960 0.009 0.000 0.267 65 G HA3 -0.364 3.602 3.960 0.009 0.000 0.267 65 G C 1.195 176.155 174.900 0.100 0.000 1.002 65 G CA 1.045 46.270 45.100 0.209 0.000 0.729 65 G HN 0.379 nan 8.290 nan 0.000 0.517 66 S N -0.594 115.146 115.700 0.067 0.000 2.406 66 S HA 0.230 4.706 4.470 0.009 0.000 0.228 66 S C 1.172 175.797 174.600 0.042 0.000 1.020 66 S CA 1.156 59.383 58.200 0.046 0.000 0.965 66 S CB -0.123 63.100 63.200 0.037 0.000 0.798 66 S HN 1.175 nan 8.310 nan 0.000 0.488 67 I N -1.278 119.314 120.570 0.037 0.000 2.865 67 I HA 0.614 4.790 4.170 0.009 0.000 0.302 67 I C -0.326 175.803 176.117 0.020 0.000 1.140 67 I CA -1.162 60.160 61.300 0.036 0.000 1.021 67 I CB 2.173 40.204 38.000 0.053 0.000 1.233 67 I HN -0.027 nan 8.210 nan 0.000 0.427 68 S N 3.260 118.978 115.700 0.029 0.000 2.592 68 S HA 0.271 4.747 4.470 0.009 0.000 0.271 68 S C 1.125 175.742 174.600 0.029 0.000 1.326 68 S CA -0.535 57.677 58.200 0.020 0.000 1.024 68 S CB 1.765 64.988 63.200 0.038 0.000 0.921 68 S HN 0.607 nan 8.310 nan 0.000 0.527 69 V N 2.603 122.515 119.914 -0.003 0.000 2.277 69 V HA -0.287 3.838 4.120 0.009 0.000 0.253 69 V C 2.899 179.060 176.094 0.112 0.000 1.067 69 V CA 2.687 65.009 62.300 0.036 0.000 1.047 69 V CB -1.226 30.596 31.823 -0.001 0.000 0.649 69 V HN 1.020 nan 8.190 nan 0.000 0.447 70 R N 0.194 120.755 120.500 0.103 0.000 2.083 70 R HA -0.224 4.121 4.340 0.009 0.000 0.237 70 R C 2.229 178.543 176.300 0.022 0.000 1.137 70 R CA 2.265 58.420 56.100 0.092 0.000 0.951 70 R CB -0.370 29.992 30.300 0.104 0.000 0.851 70 R HN 0.625 nan 8.270 nan 0.000 0.434 71 E N -0.671 119.552 120.200 0.038 0.000 2.153 71 E HA -0.202 4.153 4.350 0.009 0.000 0.194 71 E C 1.630 178.267 176.600 0.062 0.000 0.988 71 E CA 1.160 57.576 56.400 0.026 0.000 0.811 71 E CB -0.174 29.550 29.700 0.040 0.000 0.746 71 E HN 0.327 nan 8.360 nan 0.000 0.466 72 F N 0.718 120.632 119.950 -0.061 0.000 2.146 72 F HA -0.165 4.366 4.527 0.007 0.000 0.298 72 F C 2.004 177.755 175.800 -0.081 0.000 1.096 72 F CA 0.858 58.814 58.000 -0.074 0.000 1.275 72 F CB -0.278 38.660 39.000 -0.105 0.000 1.008 72 F HN -0.202 nan 8.300 nan 0.000 0.480 73 V N 1.202 121.064 119.914 -0.086 0.000 2.295 73 V HA -0.310 3.815 4.120 0.009 0.000 0.246 73 V C 2.630 178.584 176.094 -0.234 0.000 1.049 73 V CA 2.301 64.493 62.300 -0.181 0.000 1.024 73 V CB -0.850 30.950 31.823 -0.038 0.000 0.648 73 V HN 0.326 nan 8.190 nan 0.000 0.447 74 R N -0.185 120.206 120.500 -0.181 0.000 2.105 74 R HA -0.184 4.161 4.340 0.009 0.000 0.239 74 R C 2.229 178.415 176.300 -0.191 0.000 1.135 74 R CA 2.136 58.121 56.100 -0.191 0.000 0.967 74 R CB -0.447 29.763 30.300 -0.151 0.000 0.861 74 R HN 0.518 nan 8.270 nan 0.000 0.442 75 T N 0.166 114.607 114.554 -0.188 0.000 2.904 75 T HA -0.033 4.322 4.350 0.009 0.000 0.267 75 T C 1.724 176.297 174.700 -0.212 0.000 1.059 75 T CA 1.192 63.193 62.100 -0.164 0.000 1.137 75 T CB 0.075 68.873 68.868 -0.117 0.000 0.879 75 T HN 0.056 nan 8.240 nan 0.000 0.467 76 V N 1.650 121.357 119.914 -0.346 0.000 2.379 76 V HA -0.057 4.068 4.120 0.009 0.000 0.245 76 V C 2.843 178.823 176.094 -0.190 0.000 1.044 76 V CA 1.494 63.635 62.300 -0.265 0.000 1.036 76 V CB -1.059 30.564 31.823 -0.334 0.000 0.664 76 V HN 0.483 nan 8.190 nan 0.000 0.453 77 A N -0.531 122.078 122.820 -0.352 0.000 2.067 77 A HA -0.154 4.171 4.320 0.009 0.000 0.219 77 A C 2.156 179.513 177.584 -0.379 0.000 1.158 77 A CA 1.428 53.026 52.037 -0.731 0.000 0.661 77 A CB -0.299 18.297 19.000 -0.673 0.000 0.801 77 A HN 0.545 nan 8.150 nan 0.000 0.452 78 K N 0.445 120.781 120.400 -0.106 0.000 2.374 78 K HA 0.081 4.406 4.320 0.009 0.000 0.196 78 K C 0.451 177.122 176.600 0.118 0.000 1.023 78 K CA 0.406 56.762 56.287 0.114 0.000 1.103 78 K CB 0.303 32.835 32.500 0.053 0.000 0.848 78 K HN 0.582 nan 8.250 nan 0.000 0.528 79 S N 0.449 116.188 115.700 0.065 0.000 2.617 79 S HA 0.139 4.614 4.470 0.009 0.000 0.269 79 S C 1.040 175.667 174.600 0.045 0.000 1.292 79 S CA -0.728 57.502 58.200 0.051 0.000 1.010 79 S CB 1.381 64.597 63.200 0.028 0.000 0.944 79 S HN -0.018 nan 8.310 nan 0.000 0.536 80 E N 0.292 120.503 120.200 0.019 0.000 2.085 80 E HA -0.138 4.217 4.350 0.009 0.000 0.194 80 E C 1.783 178.358 176.600 -0.041 0.000 0.994 80 E CA 0.854 57.254 56.400 -0.000 0.000 0.801 80 E CB -0.679 29.044 29.700 0.038 0.000 0.743 80 E HN 0.661 nan 8.360 nan 0.000 0.453 81 L N 0.301 121.507 121.223 -0.028 0.000 1.997 81 L HA -0.265 4.080 4.340 0.009 0.000 0.216 81 L C 2.391 179.200 176.870 -0.102 0.000 1.074 81 L CA 1.922 56.718 54.840 -0.073 0.000 0.763 81 L CB -0.939 41.084 42.059 -0.059 0.000 0.890 81 L HN 0.155 nan 8.230 nan 0.000 0.434 82 Y N 0.223 120.450 120.300 -0.123 0.000 2.114 82 Y HA -0.257 4.297 4.550 0.008 0.000 0.284 82 Y C 2.424 178.224 175.900 -0.167 0.000 1.143 82 Y CA 2.164 60.229 58.100 -0.058 0.000 1.135 82 Y CB -0.115 38.396 38.460 0.085 0.000 0.980 82 Y HN 0.193 nan 8.280 nan 0.000 0.499 83 K N 0.257 120.589 120.400 -0.114 0.000 2.026 83 K HA -0.204 4.122 4.320 0.009 0.000 0.208 83 K C 2.008 178.175 176.600 -0.722 0.000 1.048 83 K CA 1.808 57.753 56.287 -0.572 0.000 0.929 83 K CB -0.332 31.671 32.500 -0.828 0.000 0.713 83 K HN 0.324 nan 8.250 nan 0.000 0.439 84 K N 1.379 121.535 120.400 -0.408 0.000 2.074 84 K HA -0.153 4.172 4.320 0.009 0.000 0.209 84 K C 2.113 178.513 176.600 -0.335 0.000 1.048 84 K CA 1.553 57.725 56.287 -0.192 0.000 0.926 84 K CB -0.018 32.437 32.500 -0.076 0.000 0.713 84 K HN 0.148 nan 8.250 nan 0.000 0.444 85 K N -0.778 119.277 120.400 -0.575 0.000 2.167 85 K HA -0.047 4.278 4.320 0.009 0.000 0.203 85 K C 1.177 177.197 176.600 -0.967 0.000 1.052 85 K CA 1.080 56.810 56.287 -0.928 0.000 0.956 85 K CB 0.174 31.778 32.500 -1.493 0.000 0.735 85 K HN 0.113 nan 8.250 nan 0.000 0.451 86 F N -1.589 118.139 119.950 -0.370 0.000 2.880 86 F HA 0.162 4.695 4.527 0.009 0.000 0.346 86 F C 1.334 176.972 175.800 -0.270 0.000 1.054 86 F CA -0.436 57.361 58.000 -0.338 0.000 1.151 86 F CB 0.087 38.798 39.000 -0.483 0.000 1.066 86 F HN -0.152 nan 8.300 nan 0.000 0.566 87 L N -1.194 119.899 121.223 -0.217 0.000 2.347 87 L HA 0.189 4.535 4.340 0.009 0.000 0.196 87 L C 1.782 178.578 176.870 -0.122 0.000 1.072 87 L CA 1.566 56.269 54.840 -0.229 0.000 0.817 87 L CB -0.750 40.989 42.059 -0.534 0.000 1.029 87 L HN -0.004 nan 8.230 nan 0.000 0.478 88 Y N -0.198 120.041 120.300 -0.101 0.000 2.574 88 Y HA 0.037 4.592 4.550 0.008 0.000 0.294 88 Y C 1.458 177.316 175.900 -0.070 0.000 1.142 88 Y CA 0.441 58.494 58.100 -0.078 0.000 1.314 88 Y CB -0.688 37.718 38.460 -0.090 0.000 0.991 88 Y HN 0.343 nan 8.280 nan 0.000 0.555 89 N N -0.239 118.482 118.700 0.035 0.000 2.197 89 N HA 0.066 4.811 4.740 0.009 0.000 0.228 89 N C -0.944 174.502 175.510 -0.107 0.000 1.212 89 N CA 0.069 53.104 53.050 -0.025 0.000 0.883 89 N CB 0.301 38.758 38.487 -0.051 0.000 1.107 89 N HN 0.080 nan 8.380 nan 0.000 0.519 90 N N -0.120 118.500 118.700 -0.133 0.000 2.416 90 N HA 0.302 5.048 4.740 0.009 0.000 0.276 90 N C -1.000 174.372 175.510 -0.230 0.000 1.261 90 N CA -0.561 52.284 53.050 -0.342 0.000 0.790 90 N CB 1.239 39.532 38.487 -0.324 0.000 1.554 90 N HN -0.077 nan 8.380 nan 0.000 0.481 91 F N 0.044 120.006 119.950 0.019 0.000 2.418 91 F HA 0.267 4.800 4.527 0.010 0.000 0.341 91 F C 2.039 177.828 175.800 -0.017 0.000 1.120 91 F CA -0.780 57.226 58.000 0.009 0.000 1.232 91 F CB 0.420 39.428 39.000 0.013 0.000 1.175 91 F HN 0.384 nan 8.300 nan 0.000 0.569 92 Q N 1.206 121.081 119.800 0.125 0.000 2.173 92 Q HA -0.181 4.165 4.340 0.009 0.000 0.208 92 Q C 1.999 178.028 176.000 0.049 0.000 0.989 92 Q CA 2.505 58.279 55.803 -0.048 0.000 0.872 92 Q CB -0.822 27.793 28.738 -0.206 0.000 0.909 92 Q HN 0.988 nan 8.270 nan 0.000 0.420 93 T N -0.418 114.247 114.554 0.184 0.000 2.652 93 T HA -0.207 4.148 4.350 0.009 0.000 0.267 93 T C 1.620 176.422 174.700 0.170 0.000 1.039 93 T CA 1.765 63.983 62.100 0.198 0.000 1.153 93 T CB -0.240 68.772 68.868 0.239 0.000 0.863 93 T HN 0.258 nan 8.240 nan 0.000 0.428 94 R N 0.910 121.522 120.500 0.188 0.000 2.148 94 R HA 0.038 4.383 4.340 0.009 0.000 0.223 94 R C 2.031 178.303 176.300 -0.048 0.000 1.088 94 R CA 0.966 57.072 56.100 0.010 0.000 0.985 94 R CB -0.879 29.277 30.300 -0.240 0.000 0.880 94 R HN 0.289 nan 8.270 nan 0.000 0.451 95 V N 0.465 120.362 119.914 -0.028 0.000 2.307 95 V HA -0.201 3.924 4.120 0.009 0.000 0.245 95 V C 2.239 178.332 176.094 -0.001 0.000 1.045 95 V CA 1.959 64.257 62.300 -0.004 0.000 1.024 95 V CB -0.421 31.424 31.823 0.036 0.000 0.651 95 V HN 0.248 nan 8.190 nan 0.000 0.449 96 I N -0.111 120.485 120.570 0.044 0.000 2.163 96 I HA -0.274 3.901 4.170 0.009 0.000 0.243 96 I C 2.559 178.735 176.117 0.099 0.000 1.085 96 I CA 1.723 63.084 61.300 0.101 0.000 1.347 96 I CB -0.392 37.728 38.000 0.200 0.000 1.044 96 I HN 0.356 nan 8.210 nan 0.000 0.408 97 E N 0.632 120.860 120.200 0.047 0.000 2.048 97 E HA -0.270 4.085 4.350 0.009 0.000 0.202 97 E C 2.292 178.822 176.600 -0.116 0.000 1.021 97 E CA 1.677 58.069 56.400 -0.013 0.000 0.825 97 E CB -0.230 29.449 29.700 -0.035 0.000 0.756 97 E HN 0.423 nan 8.360 nan 0.000 0.454 98 L N 1.039 122.125 121.223 -0.228 0.000 2.012 98 L HA -0.254 4.091 4.340 0.009 0.000 0.210 98 L C 2.173 178.712 176.870 -0.551 0.000 1.073 98 L CA 1.002 55.532 54.840 -0.516 0.000 0.748 98 L CB -0.631 41.112 42.059 -0.526 0.000 0.891 98 L HN 0.159 nan 8.230 nan 0.000 0.431 99 N N -0.490 117.986 118.700 -0.372 0.000 2.094 99 N HA -0.248 4.497 4.740 0.009 0.000 0.191 99 N C 1.779 176.876 175.510 -0.688 0.000 1.023 99 N CA 1.623 54.304 53.050 -0.614 0.000 0.857 99 N CB -0.651 37.139 38.487 -1.163 0.000 1.013 99 N HN 0.327 nan 8.380 nan 0.000 0.426 100 Y N 1.294 121.290 120.300 -0.507 0.000 2.224 100 Y HA -0.134 4.421 4.550 0.009 0.000 0.289 100 Y C 2.481 178.217 175.900 -0.272 0.000 1.146 100 Y CA 1.368 59.276 58.100 -0.321 0.000 1.182 100 Y CB -0.090 38.232 38.460 -0.230 0.000 0.983 100 Y HN 0.091 nan 8.280 nan 0.000 0.524 101 K N -0.576 119.728 120.400 -0.160 0.000 2.007 101 K HA -0.171 4.154 4.320 0.009 0.000 0.206 101 K C 1.666 178.216 176.600 -0.083 0.000 1.047 101 K CA 1.835 58.049 56.287 -0.122 0.000 0.937 101 K CB -0.375 31.984 32.500 -0.235 0.000 0.718 101 K HN 0.447 nan 8.250 nan 0.000 0.438 102 H N -0.106 118.889 119.070 -0.125 0.000 2.357 102 H HA -0.020 4.542 4.556 0.010 0.000 0.301 102 H C 1.816 177.073 175.328 -0.118 0.000 1.082 102 H CA 1.410 57.391 56.048 -0.113 0.000 1.342 102 H CB 0.207 29.908 29.762 -0.102 0.000 1.389 102 H HN 0.147 nan 8.280 nan 0.000 0.511 103 L N -0.340 120.857 121.223 -0.044 0.000 2.609 103 L HA 0.127 4.472 4.340 0.009 0.000 0.230 103 L C 1.264 178.210 176.870 0.126 0.000 1.087 103 L CA 0.199 55.037 54.840 -0.003 0.000 0.874 103 L CB 0.520 42.512 42.059 -0.113 0.000 1.114 103 L HN 0.218 nan 8.230 nan 0.000 0.488 104 L N -0.836 120.408 121.223 0.034 0.000 2.749 104 L HA 0.360 4.706 4.340 0.009 0.000 0.242 104 L C 1.173 178.046 176.870 0.005 0.000 1.103 104 L CA 0.489 55.396 54.840 0.112 0.000 0.906 104 L CB 0.574 42.654 42.059 0.036 0.000 1.228 104 L HN 0.320 nan 8.230 nan 0.000 0.517 105 G N 2.019 110.738 108.800 -0.135 0.000 2.149 105 G HA2 -0.265 3.700 3.960 0.009 0.000 0.235 105 G HA3 -0.265 3.700 3.960 0.009 0.000 0.235 105 G C 0.132 174.505 174.900 -0.879 0.000 1.018 105 G CA 0.531 45.417 45.100 -0.356 0.000 0.728 105 G HN 0.528 nan 8.290 nan 0.000 0.508 106 R N -1.892 118.248 120.500 -0.600 0.000 2.728 106 R HA 0.797 5.142 4.340 0.009 0.000 0.274 106 R C -0.280 175.853 176.300 -0.278 0.000 1.030 106 R CA -0.389 55.338 56.100 -0.622 0.000 0.876 106 R CB 0.353 30.358 30.300 -0.492 0.000 1.259 106 R HN 1.260 nan 8.270 nan 0.000 0.468 107 A N 1.667 124.332 122.820 -0.259 0.000 2.304 107 A HA 0.642 4.967 4.320 0.009 0.000 0.301 107 A C -2.296 174.988 177.584 -0.501 0.000 1.132 107 A CA -1.890 50.008 52.037 -0.233 0.000 0.819 107 A CB 0.208 19.152 19.000 -0.094 0.000 1.094 107 A HN 0.565 nan 8.150 nan 0.000 0.492 108 P HA 0.071 nan 4.420 nan 0.000 0.266 108 P C 0.076 177.114 177.300 -0.438 0.000 1.195 108 P CA 0.114 62.707 63.100 -0.845 0.000 0.768 108 P CB 0.143 31.431 31.700 -0.687 0.000 0.838 109 F N 0.138 119.956 119.950 -0.220 0.000 2.206 109 F HA -0.034 4.499 4.527 0.009 0.000 0.298 109 F C 1.562 177.310 175.800 -0.086 0.000 1.090 109 F CA 1.118 59.048 58.000 -0.117 0.000 1.323 109 F CB -0.585 38.362 39.000 -0.087 0.000 1.028 109 F HN 0.267 nan 8.300 nan 0.000 0.492 110 S N -1.314 114.444 115.700 0.096 0.000 2.618 110 S HA 0.306 4.781 4.470 0.009 0.000 0.277 110 S C 0.529 175.143 174.600 0.023 0.000 1.138 110 S CA -0.456 57.779 58.200 0.059 0.000 0.844 110 S CB 1.812 65.057 63.200 0.075 0.000 1.127 110 S HN 0.301 nan 8.310 nan 0.000 0.474 111 E N 0.486 120.705 120.200 0.032 0.000 2.265 111 E HA -0.194 4.161 4.350 0.009 0.000 0.196 111 E C 0.524 177.166 176.600 0.069 0.000 0.996 111 E CA 1.362 57.787 56.400 0.041 0.000 0.832 111 E CB -0.461 29.262 29.700 0.038 0.000 0.756 111 E HN 0.658 nan 8.360 nan 0.000 0.491 112 D N 1.469 121.912 120.400 0.072 0.000 2.144 112 D HA -0.152 4.493 4.640 0.009 0.000 0.199 112 D C 1.746 178.134 176.300 0.146 0.000 0.984 112 D CA 1.181 55.239 54.000 0.097 0.000 0.834 112 D CB -0.004 40.842 40.800 0.076 0.000 0.955 112 D HN 0.438 nan 8.370 nan 0.000 0.465 113 E N 0.641 120.916 120.200 0.125 0.000 2.031 113 E HA -0.123 4.233 4.350 0.009 0.000 0.193 113 E C 2.464 179.285 176.600 0.368 0.000 0.994 113 E CA 0.625 57.149 56.400 0.207 0.000 0.800 113 E CB 0.003 29.746 29.700 0.071 0.000 0.752 113 E HN 0.063 nan 8.360 nan 0.000 0.447 114 V N 1.550 121.601 119.914 0.228 0.000 2.252 114 V HA -0.298 3.827 4.120 0.009 0.000 0.249 114 V C 2.352 178.607 176.094 0.269 0.000 1.056 114 V CA 1.776 64.231 62.300 0.258 0.000 1.022 114 V CB -0.460 31.444 31.823 0.135 0.000 0.641 114 V HN 0.210 nan 8.190 nan 0.000 0.445 115 I N -0.799 119.888 120.570 0.196 0.000 2.151 115 I HA -0.301 3.874 4.170 0.009 0.000 0.243 115 I C 2.233 178.449 176.117 0.167 0.000 1.080 115 I CA 2.075 63.467 61.300 0.154 0.000 1.339 115 I CB -0.455 37.615 38.000 0.116 0.000 1.039 115 I HN 0.375 nan 8.210 nan 0.000 0.409 116 F N 0.820 120.803 119.950 0.055 0.000 2.095 116 F HA -0.314 4.218 4.527 0.008 0.000 0.298 116 F C 2.658 178.409 175.800 -0.082 0.000 1.104 116 F CA 1.991 59.968 58.000 -0.038 0.000 1.232 116 F CB -0.530 38.408 39.000 -0.103 0.000 0.987 116 F HN 0.167 nan 8.300 nan 0.000 0.475 117 H N 0.041 119.282 119.070 0.285 0.000 2.333 117 H HA -0.084 4.477 4.556 0.009 0.000 0.302 117 H C 2.620 177.991 175.328 0.072 0.000 1.075 117 H CA 1.653 57.785 56.048 0.139 0.000 1.348 117 H CB -0.720 29.198 29.762 0.260 0.000 1.393 117 H HN 0.334 nan 8.280 nan 0.000 0.509 118 L N 0.779 122.137 121.223 0.226 0.000 2.051 118 L HA -0.248 4.097 4.340 0.009 0.000 0.214 118 L C 2.223 179.173 176.870 0.133 0.000 1.076 118 L CA 1.423 56.361 54.840 0.164 0.000 0.758 118 L CB -0.180 41.956 42.059 0.128 0.000 0.890 118 L HN 0.282 nan 8.230 nan 0.000 0.433 119 D N -0.683 119.723 120.400 0.010 0.000 2.103 119 D HA -0.160 4.485 4.640 0.009 0.000 0.199 119 D C 2.006 178.244 176.300 -0.104 0.000 0.978 119 D CA 0.983 54.945 54.000 -0.063 0.000 0.829 119 D CB 0.126 40.833 40.800 -0.154 0.000 0.981 119 D HN 0.187 nan 8.370 nan 0.000 0.464 120 L N 0.649 121.735 121.223 -0.228 0.000 2.131 120 L HA -0.186 4.159 4.340 0.009 0.000 0.210 120 L C 2.060 178.912 176.870 -0.031 0.000 1.092 120 L CA 1.486 56.195 54.840 -0.218 0.000 0.759 120 L CB -1.059 40.779 42.059 -0.368 0.000 0.903 120 L HN 0.080 nan 8.230 nan 0.000 0.435 121 Y N 0.146 120.423 120.300 -0.039 0.000 2.200 121 Y HA -0.162 4.393 4.550 0.008 0.000 0.290 121 Y C 2.361 178.284 175.900 0.037 0.000 1.137 121 Y CA 1.796 59.918 58.100 0.038 0.000 1.163 121 Y CB 0.080 38.605 38.460 0.107 0.000 0.988 121 Y HN 0.251 nan 8.280 nan 0.000 0.518 122 E N 0.330 120.595 120.200 0.109 0.000 2.077 122 E HA -0.188 4.167 4.350 0.009 0.000 0.193 122 E C 1.460 178.019 176.600 -0.067 0.000 0.989 122 E CA 1.328 57.742 56.400 0.024 0.000 0.800 122 E CB -0.387 29.357 29.700 0.073 0.000 0.746 122 E HN 0.615 nan 8.360 nan 0.000 0.452 123 N N 0.100 118.759 118.700 -0.068 0.000 2.392 123 N HA 0.006 4.752 4.740 0.009 0.000 0.177 123 N C 1.199 176.658 175.510 -0.086 0.000 1.066 123 N CA 0.417 53.423 53.050 -0.073 0.000 0.895 123 N CB 0.484 38.926 38.487 -0.074 0.000 0.988 123 N HN 0.274 nan 8.380 nan 0.000 0.457 124 Q N -0.741 118.995 119.800 -0.107 0.000 2.089 124 Q HA 0.272 4.617 4.340 0.009 0.000 0.227 124 Q C 0.167 176.100 176.000 -0.111 0.000 0.774 124 Q CA 0.107 55.854 55.803 -0.094 0.000 0.960 124 Q CB 2.205 30.895 28.738 -0.080 0.000 1.179 124 Q HN 0.220 nan 8.270 nan 0.000 0.460 125 G N 1.137 109.812 108.800 -0.209 0.000 2.757 125 G HA2 -0.331 3.634 3.960 0.009 0.000 0.638 125 G HA3 -0.331 3.634 3.960 0.009 0.000 0.638 125 G C -0.105 174.739 174.900 -0.094 0.000 1.344 125 G CA -0.145 44.788 45.100 -0.278 0.000 0.855 125 G HN 0.160 nan 8.290 nan 0.000 0.537 126 F N 0.816 120.716 119.950 -0.084 0.000 2.043 126 F HA -0.092 4.440 4.527 0.008 0.000 0.297 126 F C 2.489 178.371 175.800 0.138 0.000 1.121 126 F CA 2.876 60.995 58.000 0.198 0.000 1.199 126 F CB -0.272 38.873 39.000 0.242 0.000 0.968 126 F HN 0.510 nan 8.300 nan 0.000 0.478 127 D N 0.631 121.093 120.400 0.103 0.000 2.126 127 D HA -0.257 4.388 4.640 0.009 0.000 0.190 127 D C 2.393 178.628 176.300 -0.107 0.000 1.001 127 D CA 1.843 55.825 54.000 -0.031 0.000 0.841 127 D CB -1.027 39.815 40.800 0.070 0.000 0.949 127 D HN 0.408 nan 8.370 nan 0.000 0.446 128 A N 0.819 123.604 122.820 -0.059 0.000 1.917 128 A HA -0.281 4.044 4.320 0.009 0.000 0.219 128 A C 1.985 179.524 177.584 -0.075 0.000 1.182 128 A CA 2.389 54.389 52.037 -0.063 0.000 0.633 128 A CB -0.842 18.125 19.000 -0.055 0.000 0.819 128 A HN 0.235 nan 8.150 nan 0.000 0.448 129 D N -0.233 120.130 120.400 -0.062 0.000 2.088 129 D HA -0.176 4.469 4.640 0.009 0.000 0.191 129 D C 1.798 178.085 176.300 -0.021 0.000 0.992 129 D CA 1.621 55.618 54.000 -0.005 0.000 0.831 129 D CB -0.217 40.660 40.800 0.128 0.000 0.973 129 D HN 0.226 nan 8.370 nan 0.000 0.447 130 I N 1.428 121.904 120.570 -0.157 0.000 2.147 130 I HA -0.302 3.873 4.170 0.009 0.000 0.245 130 I C 1.907 178.023 176.117 -0.000 0.000 1.059 130 I CA 1.586 62.826 61.300 -0.100 0.000 1.320 130 I CB -1.255 36.517 38.000 -0.379 0.000 1.021 130 I HN 0.241 nan 8.210 nan 0.000 0.415 131 D N 0.599 120.946 120.400 -0.087 0.000 2.149 131 D HA -0.114 4.531 4.640 0.009 0.000 0.198 131 D C 2.280 178.525 176.300 -0.091 0.000 0.990 131 D CA 1.536 55.480 54.000 -0.093 0.000 0.839 131 D CB 0.008 40.757 40.800 -0.086 0.000 0.948 131 D HN 0.358 nan 8.370 nan 0.000 0.460 132 S N 0.555 116.185 115.700 -0.116 0.000 2.359 132 S HA -0.235 4.240 4.470 0.009 0.000 0.223 132 S C 2.041 176.545 174.600 -0.160 0.000 1.039 132 S CA 1.194 59.303 58.200 -0.151 0.000 1.042 132 S CB -0.983 62.108 63.200 -0.182 0.000 0.915 132 S HN 0.389 nan 8.310 nan 0.000 0.439 133 Y N 1.444 121.720 120.300 -0.039 0.000 2.165 133 Y HA -0.006 4.550 4.550 0.010 0.000 0.286 133 Y C 2.274 178.101 175.900 -0.122 0.000 1.155 133 Y CA 0.756 58.783 58.100 -0.121 0.000 1.164 133 Y CB -0.605 37.701 38.460 -0.257 0.000 0.978 133 Y HN 0.202 nan 8.280 nan 0.000 0.513 134 I N -0.525 119.977 120.570 -0.113 0.000 2.876 134 I HA -0.153 4.022 4.170 0.009 0.000 0.264 134 I C 1.167 177.048 176.117 -0.392 0.000 1.204 134 I CA 0.802 61.767 61.300 -0.558 0.000 1.485 134 I CB -0.165 37.502 38.000 -0.554 0.000 1.103 134 I HN 0.172 nan 8.210 nan 0.000 0.446 135 D N 0.680 120.977 120.400 -0.172 0.000 2.333 135 D HA 0.002 4.647 4.640 0.009 0.000 0.208 135 D C 1.186 177.466 176.300 -0.034 0.000 0.984 135 D CA 0.355 54.298 54.000 -0.095 0.000 0.873 135 D CB 0.104 40.859 40.800 -0.075 0.000 0.935 135 D HN 0.269 nan 8.370 nan 0.000 0.521 136 S N -0.185 115.508 115.700 -0.011 0.000 2.579 136 S HA 0.069 4.544 4.470 0.009 0.000 0.275 136 S C 1.727 176.350 174.600 0.039 0.000 1.345 136 S CA -0.729 57.473 58.200 0.004 0.000 1.031 136 S CB 1.771 64.972 63.200 0.002 0.000 0.892 136 S HN -0.095 nan 8.310 nan 0.000 0.529 137 V N 1.900 121.817 119.914 0.005 0.000 2.392 137 V HA -0.207 3.919 4.120 0.009 0.000 0.249 137 V C 2.738 178.826 176.094 -0.010 0.000 1.059 137 V CA 2.391 64.692 62.300 0.001 0.000 1.051 137 V CB -1.369 30.444 31.823 -0.017 0.000 0.658 137 V HN 1.067 nan 8.190 nan 0.000 0.455 138 E N -0.589 119.601 120.200 -0.017 0.000 2.077 138 E HA -0.289 4.066 4.350 0.009 0.000 0.193 138 E C 2.208 178.723 176.600 -0.140 0.000 0.989 138 E CA 1.755 58.112 56.400 -0.072 0.000 0.800 138 E CB -0.298 29.377 29.700 -0.041 0.000 0.746 138 E HN 0.682 nan 8.360 nan 0.000 0.452 139 Y N 1.271 121.494 120.300 -0.130 0.000 2.145 139 Y HA -0.268 4.287 4.550 0.008 0.000 0.286 139 Y C 2.484 178.325 175.900 -0.098 0.000 1.145 139 Y CA 2.241 60.281 58.100 -0.101 0.000 1.148 139 Y CB -0.452 38.029 38.460 0.035 0.000 0.981 139 Y HN 0.130 nan 8.280 nan 0.000 0.507 140 Q N 0.813 120.732 119.800 0.199 0.000 2.077 140 Q HA -0.243 4.102 4.340 0.009 0.000 0.206 140 Q C 2.135 178.133 176.000 -0.004 0.000 0.989 140 Q CA 2.427 58.306 55.803 0.126 0.000 0.853 140 Q CB -0.481 28.301 28.738 0.073 0.000 0.907 140 Q HN 0.612 nan 8.270 nan 0.000 0.418 141 E N -1.003 119.148 120.200 -0.081 0.000 2.112 141 E HA -0.087 4.268 4.350 0.009 0.000 0.190 141 E C 1.604 178.088 176.600 -0.194 0.000 0.979 141 E CA 0.692 57.027 56.400 -0.109 0.000 0.814 141 E CB 0.099 29.739 29.700 -0.101 0.000 0.762 141 E HN 0.470 nan 8.360 nan 0.000 0.460 142 N N -0.660 117.794 118.700 -0.411 0.000 2.305 142 N HA -0.044 4.701 4.740 0.009 0.000 0.179 142 N C 1.334 176.536 175.510 -0.514 0.000 1.019 142 N CA 0.939 53.597 53.050 -0.654 0.000 0.869 142 N CB 0.122 37.806 38.487 -1.339 0.000 1.000 142 N HN 0.107 nan 8.380 nan 0.000 0.431 143 F N -0.003 119.776 119.950 -0.285 0.000 2.557 143 F HA 0.349 4.882 4.527 0.011 0.000 0.278 143 F C 1.783 177.525 175.800 -0.097 0.000 1.051 143 F CA 0.335 58.164 58.000 -0.285 0.000 1.357 143 F CB -0.777 37.793 39.000 -0.717 0.000 1.104 143 F HN 0.021 nan 8.300 nan 0.000 0.654 144 G N 0.973 109.855 108.800 0.137 0.000 2.569 144 G HA2 -0.277 3.688 3.960 0.009 0.000 0.259 144 G HA3 -0.277 3.688 3.960 0.009 0.000 0.259 144 G C 0.841 175.888 174.900 0.245 0.000 1.263 144 G CA 0.368 45.574 45.100 0.176 0.000 0.928 144 G HN 0.153 nan 8.290 nan 0.000 0.572 145 E N 0.963 121.256 120.200 0.156 0.000 2.216 145 E HA 0.001 4.356 4.350 0.009 0.000 0.192 145 E C 1.847 178.511 176.600 0.107 0.000 0.988 145 E CA 1.176 57.653 56.400 0.129 0.000 0.834 145 E CB -0.085 29.664 29.700 0.082 0.000 0.772 145 E HN 0.484 nan 8.360 nan 0.000 0.479 146 N N -0.259 118.497 118.700 0.093 0.000 2.159 146 N HA 0.165 4.910 4.740 0.009 0.000 0.217 146 N C 0.003 175.534 175.510 0.035 0.000 1.223 146 N CA 0.038 53.113 53.050 0.043 0.000 0.896 146 N CB 1.691 40.195 38.487 0.029 0.000 1.064 146 N HN 0.079 nan 8.380 nan 0.000 0.518 147 I N 1.290 121.906 120.570 0.075 0.000 2.404 147 I HA 0.258 4.434 4.170 0.009 0.000 0.293 147 I C 0.110 176.210 176.117 -0.028 0.000 0.992 147 I CA -1.007 60.327 61.300 0.057 0.000 1.149 147 I CB 2.375 40.465 38.000 0.151 0.000 1.315 147 I HN -0.353 nan 8.210 nan 0.000 0.446 148 V N 7.903 127.778 119.914 -0.064 0.000 2.585 148 V HA 0.079 4.204 4.120 0.009 0.000 0.296 148 V C -1.969 173.925 176.094 -0.334 0.000 1.035 148 V CA -1.077 61.141 62.300 -0.136 0.000 1.084 148 V CB 0.006 31.784 31.823 -0.075 0.000 0.953 148 V HN 0.580 nan 8.190 nan 0.000 0.483 149 P HA 0.233 nan 4.420 nan 0.000 0.269 149 P C -1.245 175.744 177.300 -0.518 0.000 1.215 149 P CA 0.192 62.458 63.100 -1.390 0.000 0.780 149 P CB 0.256 31.262 31.700 -1.157 0.000 0.898 150 Y N -1.341 118.693 120.300 -0.443 0.000 2.562 150 Y HA 0.535 5.090 4.550 0.008 0.000 0.345 150 Y C -1.216 174.685 175.900 0.001 0.000 1.045 150 Y CA -1.853 56.181 58.100 -0.109 0.000 1.028 150 Y CB 0.544 38.976 38.460 -0.048 0.000 1.297 150 Y HN 0.248 nan 8.280 nan 0.000 0.463 151 Y N 4.321 124.632 120.300 0.017 0.000 2.537 151 Y HA 0.332 4.888 4.550 0.009 0.000 0.339 151 Y C 0.062 175.853 175.900 -0.181 0.000 1.066 151 Y CA -0.505 57.476 58.100 -0.199 0.000 1.357 151 Y CB 0.532 38.796 38.460 -0.327 0.000 1.175 151 Y HN 0.650 nan 8.280 nan 0.000 0.525 152 R N 5.733 125.997 120.500 -0.394 0.000 2.229 152 R HA 0.233 4.579 4.340 0.009 0.000 0.328 152 R C -0.418 175.747 176.300 -0.224 0.000 1.009 152 R CA -0.433 55.609 56.100 -0.096 0.000 0.864 152 R CB 0.412 30.632 30.300 -0.134 0.000 1.085 152 R HN 0.662 nan 8.270 nan 0.000 0.453 153 F N 0.838 120.877 119.950 0.148 0.000 2.743 153 F HA 0.073 4.605 4.527 0.008 0.000 0.297 153 F C 0.866 176.729 175.800 0.105 0.000 1.131 153 F CA 0.149 58.252 58.000 0.171 0.000 1.426 153 F CB 0.278 39.410 39.000 0.220 0.000 1.116 153 F HN 0.555 nan 8.300 nan 0.000 0.583 154 N N 0.527 119.372 118.700 0.241 0.000 2.476 154 N HA 0.146 4.891 4.740 0.009 0.000 0.257 154 N C 0.145 175.709 175.510 0.090 0.000 0.970 154 N CA -0.221 52.920 53.050 0.153 0.000 0.938 154 N CB 0.357 38.930 38.487 0.145 0.000 1.144 154 N HN -0.064 nan 8.380 nan 0.000 0.500 155 N N 1.706 120.461 118.700 0.093 0.000 2.280 155 N HA 0.028 4.773 4.740 0.009 0.000 0.192 155 N C -0.212 175.354 175.510 0.092 0.000 1.109 155 N CA 0.227 53.333 53.050 0.093 0.000 0.855 155 N CB 0.474 39.094 38.487 0.221 0.000 0.974 155 N HN 0.650 nan 8.380 nan 0.000 0.482 156 Q N 0.000 119.829 119.800 0.048 0.000 2.315 156 Q HA 0.000 4.345 4.340 0.009 0.000 0.214 156 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 156 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 156 Q HN 0.000 nan 8.270 nan 0.000 0.481