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 1jlk_1_B DATA FIRST_RESID 8 DATA SEQUENCE PKVILLVEDS KADSRLVQEV LKTSTIDHEL IILRDGLAAM AFLQQQGEYE DATA SEQUENCE NSPRPNLILL DLNLPKKDGR EVLAEIKQNP DLKRIPVVVL TTSHNEDDVI DATA SEQUENCE ASYELHVNCY LTKSRNLKDL FKMVQGIESF WLETVTLPA 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.338 177.300 0.064 0.000 1.155 8 P CA 0.000 63.131 63.100 0.052 0.000 0.800 8 P CB 0.000 31.726 31.700 0.044 0.000 0.726 9 K N 0.955 121.409 120.400 0.090 0.000 2.416 9 K HA 0.317 4.641 4.320 0.007 0.000 0.283 9 K C -0.260 176.406 176.600 0.110 0.000 1.037 9 K CA -0.243 56.097 56.287 0.089 0.000 0.995 9 K CB 0.820 33.370 32.500 0.083 0.000 0.938 9 K HN 0.220 nan 8.250 nan 0.000 0.475 10 V N 5.945 125.907 119.914 0.080 0.000 2.385 10 V HA 0.241 4.365 4.120 0.007 0.000 0.269 10 V C 0.505 176.642 176.094 0.071 0.000 1.043 10 V CA -0.493 61.855 62.300 0.079 0.000 0.906 10 V CB 0.437 32.309 31.823 0.082 0.000 0.995 10 V HN 0.538 nan 8.190 nan 0.000 0.467 11 I N 6.123 126.739 120.570 0.078 0.000 2.359 11 I HA 0.432 4.606 4.170 0.007 0.000 0.294 11 I C -0.292 175.815 176.117 -0.017 0.000 0.987 11 I CA -0.400 60.922 61.300 0.037 0.000 1.225 11 I CB 1.675 39.721 38.000 0.077 0.000 1.366 11 I HN 0.419 nan 8.210 nan 0.000 0.466 12 L N 7.464 128.650 121.223 -0.060 0.000 2.313 12 L HA 0.569 4.913 4.340 0.007 0.000 0.283 12 L C -1.353 175.431 176.870 -0.143 0.000 1.013 12 L CA -0.786 53.973 54.840 -0.134 0.000 0.816 12 L CB 1.723 43.704 42.059 -0.130 0.000 1.236 12 L HN 0.482 nan 8.230 nan 0.000 0.419 13 L N 6.017 127.143 121.223 -0.162 0.000 2.341 13 L HA 0.566 4.910 4.340 0.007 0.000 0.278 13 L C -1.217 175.556 176.870 -0.161 0.000 1.005 13 L CA -0.266 54.489 54.840 -0.142 0.000 0.818 13 L CB 1.976 43.969 42.059 -0.110 0.000 1.259 13 L HN 0.329 nan 8.230 nan 0.000 0.418 14 V N 4.246 124.073 119.914 -0.146 0.000 2.284 14 V HA 0.631 4.755 4.120 0.007 0.000 0.274 14 V C -0.657 175.372 176.094 -0.110 0.000 1.023 14 V CA -0.395 61.824 62.300 -0.137 0.000 0.808 14 V CB 0.778 32.522 31.823 -0.131 0.000 1.035 14 V HN 0.801 nan 8.190 nan 0.000 0.445 15 E N 3.095 123.238 120.200 -0.095 0.000 2.278 15 E HA 0.341 4.695 4.350 0.007 0.000 0.272 15 E C 0.218 176.783 176.600 -0.058 0.000 0.890 15 E CA -0.489 55.866 56.400 -0.075 0.000 0.770 15 E CB 1.786 31.443 29.700 -0.071 0.000 1.212 15 E HN 0.571 nan 8.360 nan 0.000 0.415 16 D N 2.059 122.431 120.400 -0.047 0.000 2.333 16 D HA -0.016 4.628 4.640 0.007 0.000 0.208 16 D C 0.226 176.511 176.300 -0.025 0.000 0.984 16 D CA -0.047 53.933 54.000 -0.033 0.000 0.873 16 D CB 0.294 41.078 40.800 -0.028 0.000 0.935 16 D HN 0.169 nan 8.370 nan 0.000 0.521 17 S N 0.137 115.821 115.700 -0.026 0.000 2.474 17 S HA 0.151 4.625 4.470 0.007 0.000 0.276 17 S C 1.007 175.598 174.600 -0.015 0.000 1.227 17 S CA -0.607 57.584 58.200 -0.016 0.000 1.050 17 S CB 1.163 64.354 63.200 -0.014 0.000 0.939 17 S HN 0.038 nan 8.310 nan 0.000 0.490 18 K N 3.860 124.255 120.400 -0.008 0.000 2.062 18 K HA -0.010 4.314 4.320 0.007 0.000 0.205 18 K C 2.345 178.946 176.600 0.001 0.000 1.051 18 K CA 1.210 57.494 56.287 -0.006 0.000 0.941 18 K CB -0.299 32.199 32.500 -0.003 0.000 0.719 18 K HN 0.708 nan 8.250 nan 0.000 0.440 19 A N 2.170 124.994 122.820 0.006 0.000 1.908 19 A HA -0.230 4.094 4.320 0.007 0.000 0.218 19 A C 1.607 179.202 177.584 0.019 0.000 1.181 19 A CA 2.035 54.081 52.037 0.015 0.000 0.627 19 A CB -0.431 18.579 19.000 0.017 0.000 0.818 19 A HN 0.180 nan 8.150 nan 0.000 0.445 20 D N -0.175 120.229 120.400 0.007 0.000 2.103 20 D HA -0.109 4.535 4.640 0.007 0.000 0.199 20 D C 2.498 178.793 176.300 -0.008 0.000 0.978 20 D CA 1.862 55.863 54.000 0.001 0.000 0.829 20 D CB -0.500 40.292 40.800 -0.013 0.000 0.981 20 D HN 0.577 nan 8.370 nan 0.000 0.464 21 S N 0.444 116.134 115.700 -0.016 0.000 2.447 21 S HA -0.082 4.392 4.470 0.007 0.000 0.233 21 S C 1.878 176.473 174.600 -0.008 0.000 1.006 21 S CA 0.464 58.650 58.200 -0.023 0.000 0.957 21 S CB -0.135 63.046 63.200 -0.032 0.000 0.773 21 S HN 0.143 nan 8.310 nan 0.000 0.507 22 R N 0.415 120.919 120.500 0.006 0.000 2.090 22 R HA 0.169 4.513 4.340 0.007 0.000 0.228 22 R C 2.467 178.791 176.300 0.040 0.000 1.110 22 R CA 1.311 57.424 56.100 0.021 0.000 0.973 22 R CB -0.563 29.753 30.300 0.027 0.000 0.869 22 R HN 0.480 nan 8.270 nan 0.000 0.440 23 L N 0.807 122.059 121.223 0.047 0.000 2.093 23 L HA -0.126 4.218 4.340 0.007 0.000 0.208 23 L C 2.007 178.875 176.870 -0.002 0.000 1.085 23 L CA 1.023 55.909 54.840 0.075 0.000 0.755 23 L CB -0.021 42.097 42.059 0.098 0.000 0.904 23 L HN -0.053 nan 8.230 nan 0.000 0.435 24 V N 0.068 119.968 119.914 -0.024 0.000 2.295 24 V HA -0.301 3.823 4.120 0.007 0.000 0.246 24 V C 2.483 178.561 176.094 -0.026 0.000 1.049 24 V CA 2.058 64.328 62.300 -0.051 0.000 1.024 24 V CB -0.678 31.117 31.823 -0.046 0.000 0.648 24 V HN 0.548 nan 8.190 nan 0.000 0.447 25 Q N -0.347 119.453 119.800 -0.000 0.000 2.124 25 Q HA -0.278 4.066 4.340 0.007 0.000 0.202 25 Q C 2.316 178.336 176.000 0.033 0.000 0.977 25 Q CA 1.857 57.672 55.803 0.020 0.000 0.850 25 Q CB -0.189 28.558 28.738 0.015 0.000 0.901 25 Q HN 0.634 nan 8.270 nan 0.000 0.429 26 E N 0.459 120.684 120.200 0.042 0.000 2.106 26 E HA -0.124 4.230 4.350 0.007 0.000 0.192 26 E C 1.822 178.449 176.600 0.044 0.000 0.984 26 E CA 0.900 57.348 56.400 0.080 0.000 0.806 26 E CB -0.034 29.763 29.700 0.162 0.000 0.750 26 E HN 0.109 nan 8.360 nan 0.000 0.458 27 V N 0.621 120.489 119.914 -0.076 0.000 2.358 27 V HA -0.196 3.928 4.120 0.007 0.000 0.246 27 V C 2.352 178.407 176.094 -0.066 0.000 1.047 27 V CA 1.582 63.769 62.300 -0.189 0.000 1.035 27 V CB -0.424 31.186 31.823 -0.354 0.000 0.658 27 V HN 0.309 nan 8.190 nan 0.000 0.452 28 L N -0.110 121.106 121.223 -0.011 0.000 2.395 28 L HA -0.063 4.281 4.340 0.007 0.000 0.218 28 L C 2.410 179.381 176.870 0.168 0.000 1.130 28 L CA 1.047 55.928 54.840 0.068 0.000 0.826 28 L CB -0.514 41.653 42.059 0.179 0.000 0.941 28 L HN 0.314 nan 8.230 nan 0.000 0.451 29 K N 0.605 121.066 120.400 0.102 0.000 2.365 29 K HA -0.116 4.208 4.320 0.007 0.000 0.199 29 K C 1.422 178.072 176.600 0.084 0.000 1.045 29 K CA 1.528 57.869 56.287 0.088 0.000 0.962 29 K CB 0.142 32.679 32.500 0.062 0.000 0.759 29 K HN 0.317 nan 8.250 nan 0.000 0.469 30 T N -2.111 112.489 114.554 0.076 0.000 3.215 30 T HA 0.162 4.516 4.350 0.007 0.000 0.271 30 T C 0.073 174.806 174.700 0.055 0.000 1.012 30 T CA -0.653 61.487 62.100 0.066 0.000 0.899 30 T CB 0.498 69.410 68.868 0.072 0.000 1.089 30 T HN -0.000 nan 8.240 nan 0.000 0.552 31 S N 1.511 117.250 115.700 0.065 0.000 2.565 31 S HA 0.336 4.810 4.470 0.007 0.000 0.274 31 S C 1.620 176.251 174.600 0.051 0.000 1.309 31 S CA 0.032 58.252 58.200 0.033 0.000 1.043 31 S CB 0.977 64.162 63.200 -0.026 0.000 0.939 31 S HN 0.590 nan 8.310 nan 0.000 0.504 32 T N 2.396 116.967 114.554 0.027 0.000 3.088 32 T HA 0.221 4.575 4.350 0.007 0.000 0.259 32 T C 0.687 175.407 174.700 0.034 0.000 1.122 32 T CA 0.088 62.206 62.100 0.031 0.000 1.095 32 T CB -0.254 68.625 68.868 0.018 0.000 0.930 32 T HN 0.469 nan 8.240 nan 0.000 0.508 33 I N 3.115 123.700 120.570 0.026 0.000 2.365 33 I HA 0.386 4.560 4.170 0.007 0.000 0.291 33 I C -0.343 175.842 176.117 0.112 0.000 1.004 33 I CA -1.333 59.984 61.300 0.030 0.000 1.311 33 I CB 0.610 38.597 38.000 -0.022 0.000 1.401 33 I HN 0.108 nan 8.210 nan 0.000 0.491 34 D N 6.199 126.667 120.400 0.113 0.000 2.399 34 D HA 0.395 5.039 4.640 0.007 0.000 0.241 34 D C 0.200 176.645 176.300 0.242 0.000 1.133 34 D CA 0.982 55.072 54.000 0.151 0.000 0.890 34 D CB 0.492 41.336 40.800 0.073 0.000 1.201 34 D HN 0.634 nan 8.370 nan 0.000 0.432 35 H N -1.188 117.887 119.070 0.008 0.000 2.919 35 H HA 0.305 4.866 4.556 0.007 0.000 0.270 35 H C -1.633 173.700 175.328 0.008 0.000 1.412 35 H CA -0.883 55.170 56.048 0.008 0.000 1.261 35 H CB 0.584 30.351 29.762 0.007 0.000 1.850 35 H HN 0.216 nan 8.280 nan 0.000 0.478 36 E N 1.431 121.562 120.200 -0.115 0.000 2.199 36 E HA 0.381 4.735 4.350 0.007 0.000 0.269 36 E C -0.880 175.679 176.600 -0.068 0.000 0.899 36 E CA -1.020 55.285 56.400 -0.158 0.000 0.772 36 E CB 3.015 32.688 29.700 -0.046 0.000 1.155 36 E HN 0.461 nan 8.360 nan 0.000 0.408 37 L N 3.986 125.149 121.223 -0.100 0.000 2.298 37 L HA 0.496 4.840 4.340 0.007 0.000 0.284 37 L C -1.080 175.756 176.870 -0.056 0.000 1.013 37 L CA -0.254 54.570 54.840 -0.027 0.000 0.824 37 L CB 0.665 42.724 42.059 -0.000 0.000 1.221 37 L HN 0.462 nan 8.230 nan 0.000 0.418 38 I N 6.464 126.983 120.570 -0.085 0.000 2.339 38 I HA 0.396 4.570 4.170 0.007 0.000 0.290 38 I C -0.483 175.510 176.117 -0.208 0.000 0.994 38 I CA -0.412 60.796 61.300 -0.153 0.000 1.191 38 I CB 1.421 39.277 38.000 -0.239 0.000 1.343 38 I HN 0.507 nan 8.210 nan 0.000 0.458 39 I N 7.157 127.625 120.570 -0.169 0.000 2.377 39 I HA 0.462 4.636 4.170 0.007 0.000 0.293 39 I C -0.469 175.538 176.117 -0.184 0.000 0.987 39 I CA -0.524 60.680 61.300 -0.159 0.000 1.185 39 I CB 1.490 39.434 38.000 -0.093 0.000 1.341 39 I HN 0.334 nan 8.210 nan 0.000 0.455 40 L N 5.826 126.926 121.223 -0.205 0.000 2.354 40 L HA 0.557 4.901 4.340 0.007 0.000 0.264 40 L C 0.700 177.500 176.870 -0.117 0.000 1.008 40 L CA -0.927 53.802 54.840 -0.185 0.000 0.819 40 L CB 2.243 44.128 42.059 -0.291 0.000 1.339 40 L HN 0.552 nan 8.230 nan 0.000 0.420 41 R N 0.754 121.209 120.500 -0.074 0.000 2.334 41 R HA 0.182 4.526 4.340 0.007 0.000 0.212 41 R C -0.846 175.428 176.300 -0.043 0.000 0.897 41 R CA 0.060 56.129 56.100 -0.052 0.000 1.056 41 R CB -0.019 30.263 30.300 -0.029 0.000 1.046 41 R HN 0.816 nan 8.270 nan 0.000 0.513 42 D N -3.339 117.034 120.400 -0.045 0.000 2.596 42 D HA 0.254 4.898 4.640 0.007 0.000 0.262 42 D C 0.840 177.116 176.300 -0.039 0.000 1.210 42 D CA -0.635 53.345 54.000 -0.033 0.000 0.873 42 D CB 0.241 41.033 40.800 -0.013 0.000 1.408 42 D HN -0.156 nan 8.370 nan 0.000 0.441 43 G N -0.429 108.353 108.800 -0.030 0.000 2.448 43 G HA2 -0.138 3.825 3.960 0.007 0.000 0.219 43 G HA3 -0.138 3.825 3.960 0.007 0.000 0.219 43 G C 1.168 176.059 174.900 -0.015 0.000 1.127 43 G CA 0.488 45.570 45.100 -0.029 0.000 0.766 43 G HN 0.427 nan 8.290 nan 0.000 0.552 44 L N 0.396 121.619 121.223 0.000 0.000 2.044 44 L HA -0.001 4.343 4.340 0.007 0.000 0.205 44 L C 3.407 180.297 176.870 0.033 0.000 1.075 44 L CA 0.970 55.823 54.840 0.021 0.000 0.747 44 L CB -0.535 41.542 42.059 0.030 0.000 0.903 44 L HN 0.297 nan 8.230 nan 0.000 0.435 45 A N 0.376 123.210 122.820 0.025 0.000 1.883 45 A HA -0.212 4.112 4.320 0.007 0.000 0.217 45 A C 2.558 180.094 177.584 -0.081 0.000 1.186 45 A CA 1.918 53.967 52.037 0.020 0.000 0.624 45 A CB -0.798 18.202 19.000 0.001 0.000 0.822 45 A HN 0.401 nan 8.150 nan 0.000 0.444 46 A N -1.376 121.390 122.820 -0.090 0.000 1.908 46 A HA -0.176 4.148 4.320 0.007 0.000 0.218 46 A C 2.182 179.760 177.584 -0.010 0.000 1.181 46 A CA 2.386 54.368 52.037 -0.093 0.000 0.627 46 A CB -0.484 18.462 19.000 -0.089 0.000 0.818 46 A HN 0.471 nan 8.150 nan 0.000 0.445 47 M N -0.399 119.202 119.600 0.001 0.000 2.099 47 M HA 0.037 4.521 4.480 0.007 0.000 0.262 47 M C 2.363 178.687 176.300 0.041 0.000 1.067 47 M CA 1.501 56.812 55.300 0.019 0.000 1.124 47 M CB -0.726 31.883 32.600 0.015 0.000 1.353 47 M HN 0.420 nan 8.290 nan 0.000 0.410 48 A N -0.738 122.121 122.820 0.066 0.000 1.892 48 A HA -0.245 4.079 4.320 0.007 0.000 0.218 48 A C 2.180 179.833 177.584 0.116 0.000 1.188 48 A CA 1.973 54.086 52.037 0.126 0.000 0.631 48 A CB -1.339 17.803 19.000 0.236 0.000 0.822 48 A HN 0.539 nan 8.150 nan 0.000 0.447 49 F N 0.330 120.160 119.950 -0.200 0.000 2.075 49 F HA -0.143 4.387 4.527 0.005 0.000 0.297 49 F C 2.009 177.730 175.800 -0.133 0.000 1.113 49 F CA 1.929 59.721 58.000 -0.348 0.000 1.218 49 F CB -0.273 38.341 39.000 -0.643 0.000 0.984 49 F HN 0.141 nan 8.300 nan 0.000 0.472 50 L N -0.302 120.960 121.223 0.065 0.000 2.083 50 L HA -0.221 4.123 4.340 0.007 0.000 0.209 50 L C 1.959 178.796 176.870 -0.055 0.000 1.083 50 L CA 1.332 56.178 54.840 0.008 0.000 0.752 50 L CB -0.640 41.448 42.059 0.048 0.000 0.899 50 L HN 0.229 nan 8.230 nan 0.000 0.433 51 Q N -0.226 119.555 119.800 -0.033 0.000 2.322 51 Q HA -0.004 4.340 4.340 0.007 0.000 0.203 51 Q C -0.130 175.842 176.000 -0.047 0.000 0.923 51 Q CA -0.143 55.643 55.803 -0.028 0.000 0.949 51 Q CB 0.238 28.976 28.738 -0.000 0.000 1.039 51 Q HN 0.362 nan 8.270 nan 0.000 0.496 52 Q N 0.804 120.541 119.800 -0.105 0.000 2.395 52 Q HA -0.253 4.091 4.340 0.007 0.000 0.326 52 Q C -0.868 175.115 176.000 -0.028 0.000 1.302 52 Q CA 0.575 56.304 55.803 -0.123 0.000 0.949 52 Q CB -1.421 27.229 28.738 -0.146 0.000 1.204 52 Q HN 0.523 nan 8.270 nan 0.000 0.444 53 Q N -0.942 118.877 119.800 0.032 0.000 2.243 53 Q HA 0.403 4.747 4.340 0.007 0.000 0.252 53 Q C 1.569 177.602 176.000 0.055 0.000 0.909 53 Q CA -0.027 55.801 55.803 0.042 0.000 0.922 53 Q CB 1.364 30.131 28.738 0.049 0.000 1.215 53 Q HN 0.386 nan 8.270 nan 0.000 0.427 54 G N 2.607 111.414 108.800 0.012 0.000 3.234 54 G HA2 -0.463 3.501 3.960 0.007 0.000 0.328 54 G HA3 -0.463 3.501 3.960 0.007 0.000 0.328 54 G C 1.124 175.988 174.900 -0.061 0.000 1.548 54 G CA 1.222 46.312 45.100 -0.017 0.000 1.655 54 G HN 0.779 nan 8.290 nan 0.000 1.022 55 E N -0.221 119.929 120.200 -0.084 0.000 2.208 55 E HA -0.175 4.179 4.350 0.007 0.000 0.202 55 E C 1.010 177.273 176.600 -0.562 0.000 1.014 55 E CA 1.667 57.885 56.400 -0.303 0.000 0.819 55 E CB -0.144 29.416 29.700 -0.234 0.000 0.735 55 E HN 0.754 nan 8.360 nan 0.000 0.469 56 Y N -0.330 119.972 120.300 0.003 0.000 2.658 56 Y HA 0.123 4.678 4.550 0.007 0.000 0.273 56 Y C 1.288 177.109 175.900 -0.131 0.000 0.992 56 Y CA -0.354 57.718 58.100 -0.046 0.000 1.105 56 Y CB 0.219 38.660 38.460 -0.031 0.000 1.188 56 Y HN 0.017 nan 8.280 nan 0.000 0.616 57 E N -0.338 119.865 120.200 0.004 0.000 2.051 57 E HA -0.188 4.166 4.350 0.007 0.000 0.192 57 E C 0.815 177.385 176.600 -0.049 0.000 0.991 57 E CA 1.538 57.921 56.400 -0.027 0.000 0.799 57 E CB -0.127 29.558 29.700 -0.026 0.000 0.748 57 E HN 0.306 nan 8.360 nan 0.000 0.449 58 N N 0.853 119.529 118.700 -0.040 0.000 2.398 58 N HA 0.055 4.799 4.740 0.007 0.000 0.188 58 N C -0.291 175.185 175.510 -0.058 0.000 1.122 58 N CA 0.125 53.151 53.050 -0.040 0.000 0.866 58 N CB 0.407 38.881 38.487 -0.021 0.000 0.970 58 N HN 0.025 nan 8.380 nan 0.000 0.462 59 S N 2.737 118.376 115.700 -0.102 0.000 2.558 59 S HA 0.069 4.543 4.470 0.007 0.000 0.288 59 S C -2.072 172.379 174.600 -0.248 0.000 1.318 59 S CA -0.551 57.523 58.200 -0.211 0.000 1.056 59 S CB 0.704 63.544 63.200 -0.601 0.000 0.853 59 S HN 0.241 nan 8.310 nan 0.000 0.505 60 P HA 0.231 nan 4.420 nan 0.000 0.278 60 P C -0.615 176.647 177.300 -0.064 0.000 1.238 60 P CA -0.506 62.564 63.100 -0.049 0.000 0.794 60 P CB 0.695 32.424 31.700 0.048 0.000 0.955 61 R N 2.888 123.364 120.500 -0.040 0.000 2.490 61 R HA 0.391 4.735 4.340 0.007 0.000 0.278 61 R C -2.019 174.320 176.300 0.065 0.000 1.069 61 R CA -1.405 54.691 56.100 -0.006 0.000 1.080 61 R CB -0.141 30.147 30.300 -0.020 0.000 1.030 61 R HN 0.418 nan 8.270 nan 0.000 0.491 62 P HA 0.255 nan 4.420 nan 0.000 0.286 62 P C -0.751 176.573 177.300 0.039 0.000 1.261 62 P CA -0.515 62.632 63.100 0.079 0.000 0.821 62 P CB 0.900 32.649 31.700 0.081 0.000 1.013 63 N N 0.732 119.453 118.700 0.036 0.000 2.373 63 N HA 0.200 4.944 4.740 0.007 0.000 0.181 63 N C -0.340 175.179 175.510 0.016 0.000 1.082 63 N CA 0.231 53.299 53.050 0.030 0.000 0.885 63 N CB 0.092 38.603 38.487 0.040 0.000 0.977 63 N HN 0.216 nan 8.380 nan 0.000 0.462 64 L N 0.283 121.500 121.223 -0.010 0.000 2.565 64 L HA 0.504 4.848 4.340 0.007 0.000 0.261 64 L C -2.016 174.792 176.870 -0.104 0.000 0.932 64 L CA -0.558 54.238 54.840 -0.073 0.000 0.878 64 L CB 1.540 43.564 42.059 -0.059 0.000 1.333 64 L HN -0.112 nan 8.230 nan 0.000 0.409 65 I N 5.568 126.041 120.570 -0.163 0.000 2.406 65 I HA 0.441 4.615 4.170 0.007 0.000 0.290 65 I C -0.849 175.138 176.117 -0.216 0.000 0.999 65 I CA -0.648 60.558 61.300 -0.156 0.000 1.124 65 I CB 1.759 39.684 38.000 -0.125 0.000 1.289 65 I HN 0.428 nan 8.210 nan 0.000 0.441 66 L N 6.930 128.039 121.223 -0.189 0.000 2.287 66 L HA 0.575 4.919 4.340 0.007 0.000 0.287 66 L C -0.845 175.918 176.870 -0.177 0.000 1.022 66 L CA -0.678 54.041 54.840 -0.201 0.000 0.814 66 L CB 1.669 43.627 42.059 -0.167 0.000 1.217 66 L HN 0.410 nan 8.230 nan 0.000 0.420 67 L N 3.275 124.383 121.223 -0.192 0.000 2.408 67 L HA 0.565 4.909 4.340 0.007 0.000 0.268 67 L C -0.891 175.865 176.870 -0.190 0.000 0.986 67 L CA -0.139 54.597 54.840 -0.173 0.000 0.820 67 L CB 2.057 44.018 42.059 -0.162 0.000 1.303 67 L HN 0.414 nan 8.230 nan 0.000 0.411 68 D N 3.692 123.998 120.400 -0.157 0.000 2.177 68 D HA 0.256 4.900 4.640 0.007 0.000 0.247 68 D C 0.962 177.180 176.300 -0.138 0.000 1.063 68 D CA -0.203 53.703 54.000 -0.157 0.000 0.867 68 D CB 1.655 42.386 40.800 -0.115 0.000 1.168 68 D HN 0.705 nan 8.370 nan 0.000 0.445 69 L N 2.589 123.721 121.223 -0.152 0.000 2.141 69 L HA -0.065 4.279 4.340 0.007 0.000 0.209 69 L C 0.660 177.494 176.870 -0.060 0.000 1.094 69 L CA 0.701 55.480 54.840 -0.102 0.000 0.763 69 L CB -0.160 41.847 42.059 -0.087 0.000 0.908 69 L HN 0.282 nan 8.230 nan 0.000 0.437 70 N N 1.416 120.083 118.700 -0.055 0.000 2.469 70 N HA 0.394 5.138 4.740 0.007 0.000 0.239 70 N C -0.773 174.716 175.510 -0.036 0.000 1.053 70 N CA 0.243 53.274 53.050 -0.032 0.000 0.937 70 N CB 1.350 39.826 38.487 -0.019 0.000 1.163 70 N HN 0.121 nan 8.380 nan 0.000 0.509 71 L N 2.412 123.616 121.223 -0.032 0.000 2.371 71 L HA 0.595 4.939 4.340 0.007 0.000 0.262 71 L C -2.300 174.558 176.870 -0.020 0.000 1.006 71 L CA -1.999 52.822 54.840 -0.032 0.000 0.818 71 L CB 2.381 44.416 42.059 -0.040 0.000 1.354 71 L HN 0.149 nan 8.230 nan 0.000 0.415 72 P HA 0.353 nan 4.420 nan 0.000 0.276 72 P C -0.360 176.935 177.300 -0.008 0.000 1.244 72 P CA -0.336 62.758 63.100 -0.010 0.000 0.801 72 P CB 0.890 32.584 31.700 -0.008 0.000 1.006 73 K N -1.127 119.271 120.400 -0.003 0.000 7.487 73 K HA -0.233 4.091 4.320 0.007 0.000 0.481 73 K C 0.293 176.893 176.600 -0.000 0.000 0.360 73 K CA 1.639 57.926 56.287 0.001 0.000 1.960 73 K CB -1.393 31.110 32.500 0.004 0.000 0.652 73 K HN 0.621 nan 8.250 nan 0.000 0.846 74 K N 2.158 122.555 120.400 -0.005 0.000 2.565 74 K HA 0.172 4.496 4.320 0.007 0.000 0.249 74 K C -1.449 175.144 176.600 -0.012 0.000 0.958 74 K CA -0.403 55.880 56.287 -0.006 0.000 0.806 74 K CB 1.715 34.213 32.500 -0.004 0.000 1.194 74 K HN 0.105 nan 8.250 nan 0.000 0.434 75 D N 3.024 123.418 120.400 -0.010 0.000 2.583 75 D HA -0.036 4.608 4.640 0.007 0.000 0.232 75 D C 1.187 177.474 176.300 -0.022 0.000 1.128 75 D CA 1.036 55.028 54.000 -0.013 0.000 0.859 75 D CB 1.072 41.868 40.800 -0.007 0.000 1.169 75 D HN 0.677 nan 8.370 nan 0.000 0.481 76 G N 3.894 112.674 108.800 -0.032 0.000 2.448 76 G HA2 -0.257 3.707 3.960 0.007 0.000 0.219 76 G HA3 -0.257 3.707 3.960 0.007 0.000 0.219 76 G C 1.431 176.306 174.900 -0.042 0.000 1.127 76 G CA 0.386 45.457 45.100 -0.048 0.000 0.766 76 G HN 0.578 nan 8.290 nan 0.000 0.552 77 R N 0.270 120.754 120.500 -0.026 0.000 2.115 77 R HA 0.006 4.350 4.340 0.007 0.000 0.230 77 R C 2.305 178.599 176.300 -0.011 0.000 1.111 77 R CA 1.192 57.283 56.100 -0.014 0.000 0.976 77 R CB -0.189 30.113 30.300 0.002 0.000 0.870 77 R HN 0.438 nan 8.270 nan 0.000 0.445 78 E N 0.327 120.520 120.200 -0.011 0.000 2.112 78 E HA -0.097 4.257 4.350 0.007 0.000 0.190 78 E C 2.060 178.654 176.600 -0.011 0.000 0.979 78 E CA 0.993 57.389 56.400 -0.007 0.000 0.814 78 E CB 0.147 29.844 29.700 -0.005 0.000 0.762 78 E HN 0.079 nan 8.360 nan 0.000 0.460 79 V N 1.694 121.596 119.914 -0.021 0.000 2.295 79 V HA -0.248 3.876 4.120 0.007 0.000 0.246 79 V C 2.373 178.451 176.094 -0.027 0.000 1.049 79 V CA 1.466 63.751 62.300 -0.025 0.000 1.024 79 V CB -0.453 31.347 31.823 -0.039 0.000 0.648 79 V HN 0.245 nan 8.190 nan 0.000 0.447 80 L N 1.121 122.323 121.223 -0.034 0.000 2.046 80 L HA -0.089 4.255 4.340 0.007 0.000 0.208 80 L C 2.394 179.258 176.870 -0.011 0.000 1.077 80 L CA 2.415 57.235 54.840 -0.034 0.000 0.747 80 L CB -0.937 41.095 42.059 -0.045 0.000 0.896 80 L HN 0.196 nan 8.230 nan 0.000 0.432 81 A N -0.520 122.298 122.820 -0.004 0.000 1.873 81 A HA -0.192 4.132 4.320 0.007 0.000 0.215 81 A C 2.134 179.724 177.584 0.011 0.000 1.186 81 A CA 1.730 53.773 52.037 0.009 0.000 0.616 81 A CB -0.639 18.366 19.000 0.009 0.000 0.823 81 A HN 0.646 nan 8.150 nan 0.000 0.442 82 E N -0.276 119.927 120.200 0.004 0.000 2.150 82 E HA -0.089 4.265 4.350 0.007 0.000 0.193 82 E C 1.839 178.442 176.600 0.004 0.000 0.985 82 E CA 0.934 57.337 56.400 0.005 0.000 0.814 82 E CB -0.272 29.429 29.700 0.002 0.000 0.752 82 E HN 0.694 nan 8.360 nan 0.000 0.466 83 I N 1.198 121.767 120.570 -0.002 0.000 2.202 83 I HA -0.218 3.956 4.170 0.007 0.000 0.242 83 I C 2.070 178.188 176.117 0.003 0.000 1.091 83 I CA 1.001 62.298 61.300 -0.004 0.000 1.368 83 I CB -0.084 37.907 38.000 -0.016 0.000 1.058 83 I HN -0.055 nan 8.210 nan 0.000 0.410 84 K N 0.598 121.006 120.400 0.013 0.000 2.444 84 K HA 0.031 4.355 4.320 0.007 0.000 0.193 84 K C 1.522 178.145 176.600 0.038 0.000 1.024 84 K CA 0.543 56.849 56.287 0.031 0.000 1.077 84 K CB 0.202 32.739 32.500 0.062 0.000 0.833 84 K HN 0.505 nan 8.250 nan 0.000 0.517 85 Q N -0.086 119.731 119.800 0.028 0.000 2.352 85 Q HA 0.054 4.398 4.340 0.007 0.000 0.212 85 Q C 0.259 176.269 176.000 0.017 0.000 0.888 85 Q CA -0.160 55.660 55.803 0.029 0.000 0.934 85 Q CB 0.469 29.223 28.738 0.026 0.000 1.093 85 Q HN 0.101 nan 8.270 nan 0.000 0.523 86 N N 2.208 120.914 118.700 0.010 0.000 2.419 86 N HA 0.063 4.807 4.740 0.007 0.000 0.264 86 N C -1.859 173.652 175.510 0.001 0.000 1.031 86 N CA -1.693 51.360 53.050 0.004 0.000 0.951 86 N CB 1.470 39.958 38.487 0.001 0.000 1.101 86 N HN -0.075 nan 8.380 nan 0.000 0.488 87 P HA -0.065 nan 4.420 nan 0.000 0.222 87 P C -0.033 177.263 177.300 -0.006 0.000 1.147 87 P CA 1.007 64.105 63.100 -0.003 0.000 0.790 87 P CB 0.581 32.279 31.700 -0.002 0.000 0.780 88 D N -0.697 119.699 120.400 -0.006 0.000 2.305 88 D HA 0.076 4.720 4.640 0.007 0.000 0.206 88 D C 1.833 178.128 176.300 -0.009 0.000 0.974 88 D CA 0.732 54.727 54.000 -0.009 0.000 0.871 88 D CB -0.022 40.772 40.800 -0.011 0.000 0.947 88 D HN 0.285 nan 8.370 nan 0.000 0.516 89 L N 0.102 121.321 121.223 -0.007 0.000 2.781 89 L HA 0.175 4.519 4.340 0.007 0.000 0.245 89 L C 2.016 178.882 176.870 -0.007 0.000 1.118 89 L CA -0.092 54.744 54.840 -0.007 0.000 0.918 89 L CB 0.180 42.236 42.059 -0.006 0.000 1.246 89 L HN -0.096 nan 8.230 nan 0.000 0.526 90 K N 1.284 121.680 120.400 -0.007 0.000 2.281 90 K HA -0.202 4.122 4.320 0.007 0.000 0.203 90 K C 2.066 178.658 176.600 -0.014 0.000 1.046 90 K CA 1.304 57.586 56.287 -0.009 0.000 0.938 90 K CB -0.194 32.299 32.500 -0.013 0.000 0.737 90 K HN 0.230 nan 8.250 nan 0.000 0.458 91 R N 1.369 121.863 120.500 -0.010 0.000 2.236 91 R HA 0.090 4.433 4.340 0.007 0.000 0.208 91 R C 0.125 176.430 176.300 0.008 0.000 1.036 91 R CA 0.066 56.165 56.100 -0.003 0.000 1.001 91 R CB -0.090 30.209 30.300 -0.001 0.000 0.896 91 R HN 0.210 nan 8.270 nan 0.000 0.464 92 I N 4.961 125.531 120.570 0.000 0.000 2.436 92 I HA 0.124 4.298 4.170 0.007 0.000 0.289 92 I C -1.909 174.194 176.117 -0.023 0.000 1.083 92 I CA -2.089 59.208 61.300 -0.004 0.000 1.372 92 I CB 0.978 38.971 38.000 -0.012 0.000 1.408 92 I HN 0.002 nan 8.210 nan 0.000 0.516 93 P HA 0.006 nan 4.420 nan 0.000 0.262 93 P C -0.621 176.548 177.300 -0.218 0.000 1.182 93 P CA 0.126 63.176 63.100 -0.084 0.000 0.761 93 P CB 0.783 32.470 31.700 -0.022 0.000 0.795 94 V N 4.719 124.496 119.914 -0.229 0.000 2.448 94 V HA 0.241 4.365 4.120 0.007 0.000 0.295 94 V C 0.288 176.175 176.094 -0.344 0.000 1.025 94 V CA -0.705 61.445 62.300 -0.250 0.000 0.859 94 V CB 2.261 33.993 31.823 -0.151 0.000 0.988 94 V HN 0.238 nan 8.190 nan 0.000 0.431 95 V N 5.702 125.375 119.914 -0.402 0.000 2.334 95 V HA 0.337 4.461 4.120 0.007 0.000 0.281 95 V C 0.033 175.948 176.094 -0.299 0.000 1.016 95 V CA -0.590 61.469 62.300 -0.400 0.000 0.832 95 V CB 1.744 33.251 31.823 -0.527 0.000 0.999 95 V HN 0.617 nan 8.190 nan 0.000 0.439 96 V N 6.846 126.581 119.914 -0.299 0.000 2.488 96 V HA 0.338 4.462 4.120 0.007 0.000 0.277 96 V C -0.032 175.825 176.094 -0.395 0.000 1.046 96 V CA -0.077 61.995 62.300 -0.380 0.000 0.986 96 V CB 1.415 32.916 31.823 -0.536 0.000 0.989 96 V HN 0.692 nan 8.190 nan 0.000 0.475 97 L N 5.872 126.898 121.223 -0.329 0.000 2.427 97 L HA 0.670 5.014 4.340 0.007 0.000 0.264 97 L C -0.442 176.280 176.870 -0.248 0.000 0.989 97 L CA 0.257 54.947 54.840 -0.251 0.000 0.865 97 L CB 1.628 43.586 42.059 -0.169 0.000 1.209 97 L HN 0.764 nan 8.230 nan 0.000 0.430 98 T N -0.075 114.307 114.554 -0.286 0.000 2.865 98 T HA 0.333 4.687 4.350 0.007 0.000 0.294 98 T C 1.017 175.625 174.700 -0.152 0.000 1.119 98 T CA 0.332 62.302 62.100 -0.217 0.000 1.007 98 T CB 1.748 70.452 68.868 -0.273 0.000 1.225 98 T HN 0.623 nan 8.240 nan 0.000 0.515 99 T N -0.443 114.061 114.554 -0.083 0.000 3.067 99 T HA 0.152 4.506 4.350 0.007 0.000 0.261 99 T C 1.226 175.932 174.700 0.010 0.000 1.110 99 T CA 0.512 62.599 62.100 -0.021 0.000 1.113 99 T CB -0.183 68.703 68.868 0.029 0.000 0.917 99 T HN 0.487 nan 8.240 nan 0.000 0.499 100 S N 1.239 116.941 115.700 0.004 0.000 2.466 100 S HA 0.074 4.548 4.470 0.007 0.000 0.286 100 S C 0.391 175.044 174.600 0.088 0.000 1.221 100 S CA -0.499 57.753 58.200 0.086 0.000 1.091 100 S CB -0.131 63.126 63.200 0.094 0.000 0.956 100 S HN 0.526 nan 8.310 nan 0.000 0.501 101 H N 2.961 122.091 119.070 0.099 0.000 2.539 101 H HA 0.234 4.794 4.556 0.007 0.000 0.269 101 H C 0.996 176.357 175.328 0.055 0.000 0.980 101 H CA -0.007 56.093 56.048 0.088 0.000 1.152 101 H CB 0.017 29.812 29.762 0.055 0.000 1.407 101 H HN 0.572 nan 8.280 nan 0.000 0.564 102 N N 1.776 120.569 118.700 0.155 0.000 2.411 102 N HA -0.122 4.622 4.740 0.007 0.000 0.261 102 N C 1.204 176.733 175.510 0.032 0.000 1.248 102 N CA 0.180 53.282 53.050 0.086 0.000 0.885 102 N CB 0.970 39.502 38.487 0.076 0.000 1.062 102 N HN 0.313 nan 8.380 nan 0.000 0.471 103 E N 3.412 123.620 120.200 0.013 0.000 2.110 103 E HA -0.187 4.167 4.350 0.007 0.000 0.193 103 E C 0.640 177.221 176.600 -0.031 0.000 0.988 103 E CA 1.625 58.011 56.400 -0.024 0.000 0.804 103 E CB 0.083 29.775 29.700 -0.012 0.000 0.745 103 E HN 0.600 nan 8.360 nan 0.000 0.458 104 D N 0.538 120.934 120.400 -0.006 0.000 2.117 104 D HA -0.159 4.485 4.640 0.007 0.000 0.197 104 D C 1.371 177.672 176.300 0.001 0.000 0.987 104 D CA 1.338 55.338 54.000 -0.001 0.000 0.829 104 D CB -0.264 40.542 40.800 0.011 0.000 0.961 104 D HN 0.297 nan 8.370 nan 0.000 0.460 105 D N 0.580 120.991 120.400 0.018 0.000 2.117 105 D HA -0.106 4.538 4.640 0.007 0.000 0.197 105 D C 2.401 178.694 176.300 -0.012 0.000 0.987 105 D CA 0.435 54.473 54.000 0.063 0.000 0.829 105 D CB -0.297 40.597 40.800 0.156 0.000 0.961 105 D HN 0.073 nan 8.370 nan 0.000 0.460 106 V N 1.436 121.199 119.914 -0.251 0.000 2.255 106 V HA -0.249 3.875 4.120 0.007 0.000 0.247 106 V C 2.585 178.619 176.094 -0.100 0.000 1.051 106 V CA 1.326 63.289 62.300 -0.562 0.000 1.018 106 V CB -0.455 31.067 31.823 -0.502 0.000 0.641 106 V HN 0.161 nan 8.190 nan 0.000 0.445 107 I N 0.443 120.993 120.570 -0.033 0.000 2.113 107 I HA -0.250 3.924 4.170 0.007 0.000 0.238 107 I C 2.745 178.895 176.117 0.054 0.000 1.070 107 I CA 1.651 62.972 61.300 0.035 0.000 1.332 107 I CB -0.765 37.232 38.000 -0.004 0.000 1.044 107 I HN 0.285 nan 8.210 nan 0.000 0.402 108 A N 0.128 122.963 122.820 0.025 0.000 1.958 108 A HA -0.253 4.071 4.320 0.007 0.000 0.221 108 A C 2.464 180.067 177.584 0.032 0.000 1.178 108 A CA 2.523 54.575 52.037 0.025 0.000 0.642 108 A CB -0.820 18.193 19.000 0.022 0.000 0.816 108 A HN 0.444 nan 8.150 nan 0.000 0.453 109 S N -1.838 113.888 115.700 0.044 0.000 2.368 109 S HA -0.104 4.370 4.470 0.007 0.000 0.224 109 S C 1.782 176.365 174.600 -0.029 0.000 1.029 109 S CA 1.346 59.556 58.200 0.017 0.000 0.988 109 S CB -0.520 62.736 63.200 0.093 0.000 0.838 109 S HN 0.700 nan 8.310 nan 0.000 0.462 110 Y N 1.365 121.680 120.300 0.026 0.000 2.293 110 Y HA -0.057 4.495 4.550 0.004 0.000 0.291 110 Y C 2.563 178.419 175.900 -0.073 0.000 1.137 110 Y CA 1.035 59.138 58.100 0.005 0.000 1.202 110 Y CB -0.059 38.394 38.460 -0.011 0.000 0.990 110 Y HN 0.177 nan 8.280 nan 0.000 0.537 111 E N 0.345 120.579 120.200 0.057 0.000 2.204 111 E HA -0.119 4.235 4.350 0.007 0.000 0.194 111 E C 1.701 178.203 176.600 -0.162 0.000 0.989 111 E CA 0.762 57.116 56.400 -0.076 0.000 0.824 111 E CB -0.276 29.402 29.700 -0.037 0.000 0.756 111 E HN 0.428 nan 8.360 nan 0.000 0.477 112 L N -0.556 120.630 121.223 -0.062 0.000 2.552 112 L HA -0.016 4.327 4.340 0.007 0.000 0.227 112 L C 0.200 177.112 176.870 0.070 0.000 1.146 112 L CA 0.448 55.279 54.840 -0.015 0.000 0.858 112 L CB -0.168 41.899 42.059 0.013 0.000 0.969 112 L HN 0.350 nan 8.230 nan 0.000 0.451 113 H N -2.113 116.990 119.070 0.056 0.000 3.046 113 H HA -0.101 4.459 4.556 0.007 0.000 0.249 113 H C 0.205 175.555 175.328 0.035 0.000 1.247 113 H CA 0.276 56.363 56.048 0.065 0.000 1.100 113 H CB -1.665 28.128 29.762 0.052 0.000 1.245 113 H HN 0.093 nan 8.280 nan 0.000 0.343 114 V N 1.289 121.243 119.914 0.066 0.000 2.872 114 V HA -0.067 4.057 4.120 0.007 0.000 0.307 114 V C 1.279 177.387 176.094 0.022 0.000 1.072 114 V CA 0.949 63.227 62.300 -0.037 0.000 1.148 114 V CB 0.812 32.528 31.823 -0.179 0.000 0.954 114 V HN 0.421 nan 8.190 nan 0.000 0.490 115 N N 3.309 122.028 118.700 0.031 0.000 2.216 115 N HA 0.031 4.774 4.740 0.007 0.000 0.183 115 N C 0.144 175.815 175.510 0.268 0.000 1.017 115 N CA 1.412 54.570 53.050 0.180 0.000 0.861 115 N CB -0.120 38.466 38.487 0.165 0.000 0.986 115 N HN 0.920 nan 8.380 nan 0.000 0.428 116 C N -3.589 115.773 119.300 0.103 0.000 3.284 116 C HA 0.552 5.016 4.460 0.007 0.000 0.338 116 C C -1.515 173.471 174.990 -0.006 0.000 1.237 116 C CA -1.807 57.324 59.018 0.188 0.000 1.276 116 C CB -0.080 27.878 27.740 0.364 0.000 1.601 116 C HN 0.317 nan 8.230 nan 0.000 0.494 117 Y N 1.661 121.903 120.300 -0.098 0.000 2.350 117 Y HA 0.794 5.346 4.550 0.005 0.000 0.338 117 Y C -1.255 174.640 175.900 -0.007 0.000 0.961 117 Y CA -0.829 57.185 58.100 -0.143 0.000 1.100 117 Y CB 1.052 39.359 38.460 -0.255 0.000 1.179 117 Y HN 0.812 nan 8.280 nan 0.000 0.454 118 L N 4.771 125.999 121.223 0.008 0.000 2.365 118 L HA 0.522 4.866 4.340 0.007 0.000 0.273 118 L C -0.362 176.483 176.870 -0.041 0.000 1.000 118 L CA -0.459 54.407 54.840 0.043 0.000 0.819 118 L CB 2.408 44.460 42.059 -0.011 0.000 1.284 118 L HN 0.599 nan 8.230 nan 0.000 0.418 119 T N 2.497 117.063 114.554 0.019 0.000 2.758 119 T HA 0.334 4.688 4.350 0.007 0.000 0.285 119 T C -0.090 174.564 174.700 -0.076 0.000 0.981 119 T CA -0.747 61.302 62.100 -0.084 0.000 0.965 119 T CB 0.555 69.329 68.868 -0.156 0.000 0.927 119 T HN 0.315 nan 8.240 nan 0.000 0.448 120 K N 2.502 122.848 120.400 -0.089 0.000 2.453 120 K HA 0.129 4.453 4.320 0.007 0.000 0.280 120 K C 0.839 177.458 176.600 0.032 0.000 1.045 120 K CA -0.125 56.147 56.287 -0.025 0.000 1.059 120 K CB 0.406 32.893 32.500 -0.022 0.000 0.901 120 K HN 0.536 nan 8.250 nan 0.000 0.475 121 S N 2.509 118.240 115.700 0.051 0.000 2.573 121 S HA 0.011 4.485 4.470 0.007 0.000 0.277 121 S C 1.074 175.725 174.600 0.084 0.000 1.346 121 S CA -0.211 58.037 58.200 0.080 0.000 1.034 121 S CB 0.667 63.909 63.200 0.070 0.000 0.879 121 S HN 0.558 nan 8.310 nan 0.000 0.528 122 R N 1.958 122.513 120.500 0.091 0.000 2.119 122 R HA 0.162 4.506 4.340 0.007 0.000 0.222 122 R C 0.156 176.488 176.300 0.054 0.000 1.088 122 R CA 0.720 56.864 56.100 0.072 0.000 0.984 122 R CB -0.129 30.207 30.300 0.060 0.000 0.884 122 R HN 0.509 nan 8.270 nan 0.000 0.447 123 N N 1.040 119.771 118.700 0.053 0.000 2.455 123 N HA 0.092 4.836 4.740 0.007 0.000 0.280 123 N C 0.783 176.327 175.510 0.056 0.000 1.055 123 N CA -0.127 52.950 53.050 0.045 0.000 0.961 123 N CB 1.562 40.072 38.487 0.038 0.000 1.121 123 N HN -0.020 nan 8.380 nan 0.000 0.476 124 L N 2.266 123.520 121.223 0.052 0.000 2.013 124 L HA -0.258 4.086 4.340 0.007 0.000 0.212 124 L C 1.979 178.908 176.870 0.099 0.000 1.073 124 L CA 1.678 56.562 54.840 0.072 0.000 0.753 124 L CB -0.282 41.807 42.059 0.051 0.000 0.890 124 L HN 0.495 nan 8.230 nan 0.000 0.432 125 K N -0.178 120.257 120.400 0.059 0.000 2.074 125 K HA -0.199 4.125 4.320 0.007 0.000 0.209 125 K C 1.759 178.428 176.600 0.115 0.000 1.048 125 K CA 1.792 58.114 56.287 0.058 0.000 0.926 125 K CB -0.264 32.247 32.500 0.019 0.000 0.713 125 K HN 0.342 nan 8.250 nan 0.000 0.444 126 D N 0.494 120.949 120.400 0.092 0.000 2.123 126 D HA -0.109 4.535 4.640 0.007 0.000 0.200 126 D C 1.881 178.245 176.300 0.106 0.000 0.976 126 D CA 0.687 54.742 54.000 0.092 0.000 0.831 126 D CB -0.197 40.644 40.800 0.068 0.000 0.974 126 D HN 0.012 nan 8.370 nan 0.000 0.469 127 L N 0.355 121.642 121.223 0.106 0.000 2.079 127 L HA -0.118 4.226 4.340 0.007 0.000 0.210 127 L C 2.069 179.003 176.870 0.106 0.000 1.081 127 L CA 1.318 56.211 54.840 0.088 0.000 0.752 127 L CB -0.789 41.317 42.059 0.078 0.000 0.896 127 L HN -0.079 nan 8.230 nan 0.000 0.433 128 F N 0.323 120.282 119.950 0.016 0.000 2.171 128 F HA -0.238 4.293 4.527 0.008 0.000 0.300 128 F C 2.483 178.296 175.800 0.021 0.000 1.090 128 F CA 1.967 59.977 58.000 0.017 0.000 1.293 128 F CB -0.102 38.907 39.000 0.015 0.000 1.013 128 F HN 0.137 nan 8.300 nan 0.000 0.486 129 K N 0.473 121.009 120.400 0.226 0.000 2.057 129 K HA -0.197 4.127 4.320 0.007 0.000 0.206 129 K C 2.212 178.837 176.600 0.041 0.000 1.050 129 K CA 1.860 58.229 56.287 0.137 0.000 0.935 129 K CB -0.543 32.035 32.500 0.130 0.000 0.715 129 K HN 0.406 nan 8.250 nan 0.000 0.439 130 M N -0.069 119.552 119.600 0.036 0.000 2.086 130 M HA -0.141 4.343 4.480 0.007 0.000 0.261 130 M C 1.581 177.874 176.300 -0.013 0.000 1.067 130 M CA 1.638 56.949 55.300 0.018 0.000 1.116 130 M CB 0.035 32.648 32.600 0.023 0.000 1.348 130 M HN 0.057 nan 8.290 nan 0.000 0.407 131 V N 0.649 120.524 119.914 -0.067 0.000 2.427 131 V HA -0.264 3.860 4.120 0.007 0.000 0.248 131 V C 2.199 178.215 176.094 -0.130 0.000 1.051 131 V CA 1.774 64.007 62.300 -0.111 0.000 1.048 131 V CB -0.882 30.832 31.823 -0.181 0.000 0.666 131 V HN 0.576 nan 8.190 nan 0.000 0.456 132 Q N 0.059 119.751 119.800 -0.180 0.000 2.170 132 Q HA -0.121 4.223 4.340 0.007 0.000 0.203 132 Q C 2.388 178.376 176.000 -0.020 0.000 0.976 132 Q CA 1.549 57.272 55.803 -0.133 0.000 0.858 132 Q CB -0.449 28.224 28.738 -0.108 0.000 0.907 132 Q HN 0.725 nan 8.270 nan 0.000 0.433 133 G N 1.014 109.821 108.800 0.011 0.000 2.408 133 G HA2 -0.198 3.766 3.960 0.007 0.000 0.217 133 G HA3 -0.198 3.766 3.960 0.007 0.000 0.217 133 G C 1.417 176.398 174.900 0.135 0.000 1.150 133 G CA 0.438 45.574 45.100 0.059 0.000 0.776 133 G HN 0.210 nan 8.290 nan 0.000 0.542 134 I N 0.332 120.985 120.570 0.139 0.000 2.179 134 I HA -0.148 4.026 4.170 0.007 0.000 0.242 134 I C 2.724 178.999 176.117 0.264 0.000 1.088 134 I CA 1.321 62.788 61.300 0.278 0.000 1.357 134 I CB -0.205 37.880 38.000 0.143 0.000 1.051 134 I HN 0.171 nan 8.210 nan 0.000 0.409 135 E N 1.349 121.607 120.200 0.097 0.000 2.051 135 E HA -0.242 4.112 4.350 0.007 0.000 0.192 135 E C 2.268 178.894 176.600 0.042 0.000 0.991 135 E CA 2.096 58.514 56.400 0.031 0.000 0.799 135 E CB -0.033 29.636 29.700 -0.050 0.000 0.748 135 E HN 0.519 nan 8.360 nan 0.000 0.449 136 S N -0.674 115.062 115.700 0.060 0.000 2.428 136 S HA -0.100 4.374 4.470 0.007 0.000 0.230 136 S C 1.907 176.551 174.600 0.074 0.000 1.014 136 S CA 0.699 58.929 58.200 0.051 0.000 0.957 136 S CB -0.431 62.802 63.200 0.056 0.000 0.784 136 S HN 0.312 nan 8.310 nan 0.000 0.499 137 F N 0.621 120.545 119.950 -0.044 0.000 2.222 137 F HA 0.328 4.856 4.527 0.001 0.000 0.285 137 F C 1.660 177.319 175.800 -0.235 0.000 1.068 137 F CA 0.160 58.059 58.000 -0.168 0.000 1.265 137 F CB -0.464 38.392 39.000 -0.238 0.000 1.087 137 F HN 0.151 nan 8.300 nan 0.000 0.511 138 W N 0.008 121.288 121.300 -0.033 0.000 2.467 138 W HA -0.022 4.642 4.660 0.007 0.000 0.275 138 W C 1.702 178.126 176.519 -0.158 0.000 1.239 138 W CA 0.539 57.804 57.345 -0.135 0.000 1.266 138 W CB -0.358 29.099 29.460 -0.004 0.000 1.112 138 W HN -0.008 nan 8.180 nan 0.000 0.576 139 L N -0.667 120.587 121.223 0.051 0.000 2.513 139 L HA 0.082 4.426 4.340 0.007 0.000 0.222 139 L C 1.794 178.620 176.870 -0.074 0.000 1.096 139 L CA 1.341 56.163 54.840 -0.030 0.000 0.857 139 L CB -0.294 41.708 42.059 -0.095 0.000 1.026 139 L HN -0.059 nan 8.230 nan 0.000 0.469 140 E N -1.638 118.501 120.200 -0.101 0.000 2.288 140 E HA -0.011 4.343 4.350 0.007 0.000 0.200 140 E C 1.920 178.429 176.600 -0.153 0.000 0.880 140 E CA 1.089 57.429 56.400 -0.100 0.000 0.971 140 E CB 0.046 29.708 29.700 -0.063 0.000 0.954 140 E HN 0.394 nan 8.360 nan 0.000 0.489 141 T N -0.342 114.057 114.554 -0.258 0.000 2.939 141 T HA 0.067 4.421 4.350 0.007 0.000 0.254 141 T C 1.133 175.576 174.700 -0.429 0.000 1.041 141 T CA 0.017 61.923 62.100 -0.324 0.000 1.142 141 T CB -0.328 68.323 68.868 -0.362 0.000 0.874 141 T HN -0.143 nan 8.240 nan 0.000 0.452 142 V N 2.805 122.333 119.914 -0.644 0.000 2.637 142 V HA 0.240 4.364 4.120 0.007 0.000 0.296 142 V C 0.572 176.516 176.094 -0.249 0.000 1.046 142 V CA -0.068 61.898 62.300 -0.557 0.000 1.066 142 V CB 0.990 32.363 31.823 -0.750 0.000 0.968 142 V HN 0.474 nan 8.190 nan 0.000 0.483 143 T N 7.405 121.856 114.554 -0.172 0.000 2.747 143 T HA 0.403 4.757 4.350 0.007 0.000 0.301 143 T C 0.059 174.742 174.700 -0.028 0.000 0.952 143 T CA -0.137 61.914 62.100 -0.081 0.000 0.983 143 T CB -0.216 68.614 68.868 -0.064 0.000 0.930 143 T HN 0.338 nan 8.240 nan 0.000 0.494 144 L N 6.575 127.800 121.223 0.004 0.000 2.439 144 L HA 0.324 4.668 4.340 0.007 0.000 0.269 144 L C -1.227 175.663 176.870 0.035 0.000 1.179 144 L CA -1.789 53.082 54.840 0.051 0.000 0.828 144 L CB 0.106 42.203 42.059 0.062 0.000 1.106 144 L HN 0.385 nan 8.230 nan 0.000 0.467 145 P HA 0.211 nan 4.420 nan 0.000 0.272 145 P C -0.858 176.455 177.300 0.021 0.000 1.230 145 P CA -0.431 62.686 63.100 0.028 0.000 0.788 145 P CB 1.137 32.856 31.700 0.032 0.000 0.949 146 A N 0.000 122.828 122.820 0.014 0.000 2.254 146 A HA 0.000 4.324 4.320 0.007 0.000 0.244 146 A CA 0.000 52.044 52.037 0.011 0.000 0.836 146 A CB 0.000 19.004 19.000 0.007 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486