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 1cjw_1_A DATA FIRST_RESID 30 DATA SEQUENCE HTLPANEFRC LTPEDAAGVF EIEREAFISV SGNCPLNLDE VQHFLTLCPE DATA SEQUENCE LSLGWFVEGR LVAFIIGSLW DEERLTQESL ALHRPRGHSA HLHALAVHRS DATA SEQUENCE FRQQGKGSVL LWRYLHHVGA QPAVRRAVLM CEDALVPFYQ RFGFHPAGPC DATA SEQUENCE AIVVGSLTFT EMHCSL 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 30 H HA 0.000 nan 4.556 nan 0.000 0.296 30 H C 0.000 175.331 175.328 0.005 0.000 0.993 30 H CA 0.000 56.050 56.048 0.003 0.000 1.023 30 H CB 0.000 29.764 29.762 0.004 0.000 1.292 31 T N 2.544 117.136 114.554 0.063 0.000 2.912 31 T HA 0.637 4.987 4.350 0.000 0.000 0.299 31 T C -0.616 174.079 174.700 -0.008 0.000 1.052 31 T CA -0.674 61.373 62.100 -0.089 0.000 0.996 31 T CB 2.419 71.106 68.868 -0.302 0.000 1.070 31 T HN 0.147 nan 8.240 nan 0.000 0.465 32 L N 3.818 125.038 121.223 -0.006 0.000 2.276 32 L HA 0.402 4.742 4.340 0.000 0.000 0.286 32 L C -2.263 174.613 176.870 0.010 0.000 1.024 32 L CA -2.138 52.708 54.840 0.010 0.000 0.826 32 L CB 1.111 43.182 42.059 0.020 0.000 1.211 32 L HN 0.344 nan 8.230 nan 0.000 0.422 33 P HA -0.019 nan 4.420 nan 0.000 0.264 33 P C 0.447 177.780 177.300 0.055 0.000 1.183 33 P CA 0.087 63.204 63.100 0.029 0.000 0.763 33 P CB 1.052 32.772 31.700 0.033 0.000 0.807 34 A N 3.784 126.642 122.820 0.063 0.000 1.933 34 A HA -0.105 4.216 4.320 0.000 0.000 0.218 34 A C 0.718 178.381 177.584 0.131 0.000 1.175 34 A CA 1.419 53.509 52.037 0.088 0.000 0.628 34 A CB -0.335 18.719 19.000 0.090 0.000 0.814 34 A HN 0.627 nan 8.150 nan 0.000 0.444 35 N N -0.708 118.072 118.700 0.132 0.000 2.425 35 N HA 0.355 5.095 4.740 0.000 0.000 0.289 35 N C -1.619 173.907 175.510 0.027 0.000 1.074 35 N CA -0.259 52.876 53.050 0.141 0.000 0.905 35 N CB 2.045 40.666 38.487 0.223 0.000 1.586 35 N HN 0.482 nan 8.380 nan 0.000 0.490 36 E N 2.111 122.266 120.200 -0.076 0.000 2.275 36 E HA 0.432 4.782 4.350 0.000 0.000 0.270 36 E C -1.555 174.936 176.600 -0.182 0.000 0.882 36 E CA -0.464 55.924 56.400 -0.020 0.000 0.758 36 E CB 1.465 31.206 29.700 0.068 0.000 1.195 36 E HN 0.268 nan 8.360 nan 0.000 0.419 37 F N 3.818 123.763 119.950 -0.008 0.000 2.449 37 F HA 0.536 5.063 4.527 0.000 0.000 0.342 37 F C 0.225 176.054 175.800 0.048 0.000 1.127 37 F CA -0.550 57.437 58.000 -0.023 0.000 0.975 37 F CB 1.460 40.357 39.000 -0.171 0.000 1.146 37 F HN 0.428 nan 8.300 nan 0.000 0.444 38 R N 0.977 121.642 120.500 0.276 0.000 2.716 38 R HA 0.735 5.075 4.340 0.000 0.000 0.271 38 R C -1.799 174.610 176.300 0.180 0.000 1.028 38 R CA -0.859 55.348 56.100 0.179 0.000 0.883 38 R CB 0.619 30.998 30.300 0.131 0.000 1.250 38 R HN 0.522 nan 8.270 nan 0.000 0.465 39 C N 1.815 121.177 119.300 0.104 0.000 2.652 39 C HA 0.334 4.794 4.460 0.000 0.000 0.412 39 C C 0.821 175.909 174.990 0.162 0.000 1.294 39 C CA -0.400 58.690 59.018 0.121 0.000 2.127 39 C CB -0.495 27.309 27.740 0.108 0.000 2.691 39 C HN 0.490 nan 8.230 nan 0.000 0.615 40 L N 2.370 123.698 121.223 0.176 0.000 2.454 40 L HA 0.602 4.942 4.340 0.000 0.000 0.256 40 L C 0.807 177.741 176.870 0.107 0.000 1.136 40 L CA 0.058 55.001 54.840 0.171 0.000 0.804 40 L CB 0.715 42.872 42.059 0.163 0.000 1.181 40 L HN 0.862 nan 8.230 nan 0.000 0.469 41 T N -3.696 110.908 114.554 0.083 0.000 2.887 41 T HA 0.398 4.748 4.350 0.000 0.000 0.292 41 T C -2.396 172.325 174.700 0.036 0.000 1.087 41 T CA -1.812 60.317 62.100 0.048 0.000 1.009 41 T CB 1.869 70.756 68.868 0.031 0.000 1.203 41 T HN 0.214 nan 8.240 nan 0.000 0.518 42 P HA -0.042 nan 4.420 nan 0.000 0.220 42 P C 1.023 178.326 177.300 0.006 0.000 1.144 42 P CA 0.991 64.094 63.100 0.004 0.000 0.800 42 P CB 0.005 31.703 31.700 -0.005 0.000 0.772 43 E N -0.671 119.537 120.200 0.014 0.000 2.268 43 E HA -0.142 4.208 4.350 0.000 0.000 0.195 43 E C 0.966 177.587 176.600 0.034 0.000 0.995 43 E CA 0.726 57.136 56.400 0.016 0.000 0.836 43 E CB -0.365 29.340 29.700 0.008 0.000 0.763 43 E HN 0.417 nan 8.360 nan 0.000 0.491 44 D N 0.305 120.737 120.400 0.053 0.000 2.349 44 D HA 0.052 4.692 4.640 0.000 0.000 0.215 44 D C 1.738 178.053 176.300 0.026 0.000 1.016 44 D CA 0.325 54.375 54.000 0.084 0.000 0.870 44 D CB 0.260 41.153 40.800 0.155 0.000 0.917 44 D HN 0.100 nan 8.370 nan 0.000 0.524 45 A N 1.762 124.584 122.820 0.004 0.000 1.903 45 A HA -0.220 4.101 4.320 0.000 0.000 0.219 45 A C 2.398 179.988 177.584 0.011 0.000 1.191 45 A CA 2.304 54.329 52.037 -0.020 0.000 0.638 45 A CB -0.684 18.297 19.000 -0.031 0.000 0.823 45 A HN 0.265 nan 8.150 nan 0.000 0.451 46 A N -0.768 122.072 122.820 0.033 0.000 1.883 46 A HA 0.079 4.399 4.320 0.000 0.000 0.217 46 A C 2.477 180.117 177.584 0.093 0.000 1.186 46 A CA 2.154 54.238 52.037 0.078 0.000 0.624 46 A CB -1.489 17.547 19.000 0.060 0.000 0.822 46 A HN 0.848 nan 8.150 nan 0.000 0.444 47 G N -0.718 108.117 108.800 0.058 0.000 2.418 47 G HA2 -0.099 3.861 3.960 0.000 0.000 0.217 47 G HA3 -0.099 3.861 3.960 0.000 0.000 0.217 47 G C 1.521 176.411 174.900 -0.017 0.000 1.158 47 G CA 1.223 46.352 45.100 0.050 0.000 0.771 47 G HN 0.322 nan 8.290 nan 0.000 0.545 48 V N 0.281 120.116 119.914 -0.131 0.000 2.295 48 V HA -0.135 3.985 4.120 0.000 0.000 0.246 48 V C 2.337 178.308 176.094 -0.204 0.000 1.049 48 V CA 1.835 63.870 62.300 -0.442 0.000 1.024 48 V CB -0.630 30.809 31.823 -0.640 0.000 0.648 48 V HN 0.355 nan 8.190 nan 0.000 0.447 49 F N 1.105 120.959 119.950 -0.159 0.000 2.161 49 F HA -0.152 4.375 4.527 0.000 0.000 0.300 49 F C 2.453 178.257 175.800 0.007 0.000 1.089 49 F CA 1.721 59.687 58.000 -0.055 0.000 1.282 49 F CB -0.226 38.749 39.000 -0.042 0.000 1.010 49 F HN 0.142 nan 8.300 nan 0.000 0.485 50 E N 0.569 120.744 120.200 -0.042 0.000 2.077 50 E HA -0.205 4.145 4.350 0.000 0.000 0.193 50 E C 2.489 179.022 176.600 -0.111 0.000 0.989 50 E CA 1.606 57.951 56.400 -0.092 0.000 0.800 50 E CB -0.591 29.123 29.700 0.023 0.000 0.746 50 E HN 0.492 nan 8.360 nan 0.000 0.452 51 I N 1.056 121.616 120.570 -0.017 0.000 2.226 51 I HA -0.249 3.921 4.170 0.000 0.000 0.245 51 I C 2.235 178.366 176.117 0.023 0.000 1.100 51 I CA 1.128 62.451 61.300 0.038 0.000 1.374 51 I CB -0.321 37.851 38.000 0.286 0.000 1.057 51 I HN 0.088 nan 8.210 nan 0.000 0.413 52 E N 0.687 120.933 120.200 0.077 0.000 2.160 52 E HA -0.224 4.126 4.350 0.000 0.000 0.195 52 E C 2.312 178.886 176.600 -0.043 0.000 0.991 52 E CA 0.909 57.416 56.400 0.180 0.000 0.810 52 E CB -0.088 29.705 29.700 0.154 0.000 0.742 52 E HN 0.449 nan 8.360 nan 0.000 0.466 53 R N 0.704 121.019 120.500 -0.308 0.000 2.080 53 R HA -0.166 4.174 4.340 0.000 0.000 0.236 53 R C 2.476 178.691 176.300 -0.142 0.000 1.137 53 R CA 1.421 57.352 56.100 -0.282 0.000 0.943 53 R CB -0.198 29.908 30.300 -0.324 0.000 0.846 53 R HN 0.133 nan 8.270 nan 0.000 0.431 54 E N 0.722 120.831 120.200 -0.152 0.000 2.076 54 E HA -0.068 4.282 4.350 0.000 0.000 0.190 54 E C 1.836 178.327 176.600 -0.181 0.000 0.979 54 E CA 1.189 57.498 56.400 -0.152 0.000 0.807 54 E CB 0.047 29.636 29.700 -0.185 0.000 0.761 54 E HN 0.283 nan 8.360 nan 0.000 0.454 55 A N -0.399 122.280 122.820 -0.235 0.000 1.930 55 A HA -0.073 4.247 4.320 0.000 0.000 0.217 55 A C 1.678 178.916 177.584 -0.577 0.000 1.175 55 A CA 1.307 53.072 52.037 -0.453 0.000 0.627 55 A CB -0.354 18.286 19.000 -0.599 0.000 0.815 55 A HN 0.282 nan 8.150 nan 0.000 0.443 56 F N -1.599 118.318 119.950 -0.054 0.000 2.532 56 F HA 0.289 4.816 4.527 0.000 0.000 0.276 56 F C 1.980 177.763 175.800 -0.027 0.000 0.911 56 F CA -0.030 57.955 58.000 -0.024 0.000 1.196 56 F CB -0.329 38.674 39.000 0.005 0.000 1.087 56 F HN -0.023 nan 8.300 nan 0.000 0.775 57 I N 0.588 121.251 120.570 0.156 0.000 2.208 57 I HA -0.310 3.860 4.170 0.000 0.000 0.245 57 I C 2.535 178.669 176.117 0.030 0.000 1.097 57 I CA 1.853 63.196 61.300 0.071 0.000 1.363 57 I CB -0.761 37.249 38.000 0.016 0.000 1.051 57 I HN 0.250 nan 8.210 nan 0.000 0.413 58 S N 0.344 116.039 115.700 -0.008 0.000 2.442 58 S HA -0.080 4.390 4.470 0.000 0.000 0.236 58 S C 1.802 176.392 174.600 -0.017 0.000 1.007 58 S CA 1.090 59.275 58.200 -0.024 0.000 0.965 58 S CB -0.579 62.589 63.200 -0.054 0.000 0.773 58 S HN 0.276 nan 8.310 nan 0.000 0.504 59 V N 1.887 121.797 119.914 -0.006 0.000 2.403 59 V HA 0.053 4.173 4.120 0.000 0.000 0.239 59 V C 2.750 178.857 176.094 0.022 0.000 1.041 59 V CA 1.515 63.813 62.300 -0.004 0.000 1.051 59 V CB -0.568 31.246 31.823 -0.014 0.000 0.704 59 V HN 0.744 nan 8.190 nan 0.000 0.472 60 S N -0.738 114.997 115.700 0.058 0.000 2.523 60 S HA 0.379 4.849 4.470 0.000 0.000 0.217 60 S C 1.558 176.192 174.600 0.056 0.000 0.996 60 S CA 0.712 58.947 58.200 0.059 0.000 0.921 60 S CB 1.008 64.263 63.200 0.092 0.000 0.829 60 S HN 1.177 nan 8.310 nan 0.000 0.495 61 G N 1.130 109.965 108.800 0.058 0.000 2.175 61 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 61 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 61 G C -0.099 174.841 174.900 0.067 0.000 0.982 61 G CA 0.171 45.302 45.100 0.052 0.000 0.641 61 G HN 0.668 nan 8.290 nan 0.000 0.527 62 N N -0.804 117.948 118.700 0.087 0.000 2.853 62 N HA 0.766 5.506 4.740 0.000 0.000 0.258 62 N C -0.370 175.198 175.510 0.098 0.000 1.444 62 N CA 0.194 53.296 53.050 0.087 0.000 0.837 62 N CB 1.772 40.304 38.487 0.076 0.000 1.489 62 N HN 0.966 nan 8.380 nan 0.000 0.529 63 C N -1.018 118.314 119.300 0.054 0.000 3.241 63 C HA 0.643 5.104 4.460 0.000 0.000 0.312 63 C C -1.632 173.271 174.990 -0.144 0.000 1.350 63 C CA -1.270 57.717 59.018 -0.052 0.000 1.415 63 C CB 1.051 28.821 27.740 0.049 0.000 1.770 63 C HN 0.581 nan 8.230 nan 0.000 0.466 64 P HA 0.043 nan 4.420 nan 0.000 0.215 64 P C -0.279 176.984 177.300 -0.061 0.000 1.157 64 P CA 1.275 64.217 63.100 -0.264 0.000 0.868 64 P CB 0.068 31.512 31.700 -0.427 0.000 0.788 65 L N -0.766 120.458 121.223 0.002 0.000 2.438 65 L HA 0.335 4.675 4.340 0.000 0.000 0.270 65 L C -0.080 176.877 176.870 0.145 0.000 0.972 65 L CA -1.240 53.643 54.840 0.073 0.000 0.831 65 L CB 1.751 43.865 42.059 0.091 0.000 1.273 65 L HN -0.083 nan 8.230 nan 0.000 0.405 66 N N 2.179 120.921 118.700 0.071 0.000 2.364 66 N HA 0.170 4.910 4.740 0.000 0.000 0.264 66 N C 0.701 176.098 175.510 -0.188 0.000 1.263 66 N CA -0.709 52.338 53.050 -0.005 0.000 0.959 66 N CB 0.652 39.090 38.487 -0.083 0.000 1.204 66 N HN 0.507 nan 8.380 nan 0.000 0.550 67 L N -0.253 120.636 121.223 -0.557 0.000 2.013 67 L HA -0.208 4.132 4.340 0.000 0.000 0.212 67 L C 1.715 178.450 176.870 -0.224 0.000 1.073 67 L CA 2.124 56.714 54.840 -0.417 0.000 0.753 67 L CB -1.120 40.622 42.059 -0.528 0.000 0.890 67 L HN 0.854 nan 8.230 nan 0.000 0.432 68 D N -1.205 119.066 120.400 -0.216 0.000 2.144 68 D HA -0.212 4.428 4.640 0.000 0.000 0.199 68 D C 2.005 178.205 176.300 -0.166 0.000 0.984 68 D CA 1.465 55.363 54.000 -0.170 0.000 0.834 68 D CB 0.036 40.735 40.800 -0.168 0.000 0.955 68 D HN 0.538 nan 8.370 nan 0.000 0.465 69 E N -0.601 119.500 120.200 -0.165 0.000 2.106 69 E HA -0.106 4.244 4.350 0.000 0.000 0.192 69 E C 2.280 178.777 176.600 -0.171 0.000 0.984 69 E CA 0.592 56.874 56.400 -0.197 0.000 0.806 69 E CB 0.184 29.813 29.700 -0.118 0.000 0.750 69 E HN 0.171 nan 8.360 nan 0.000 0.458 70 V N 1.505 121.372 119.914 -0.077 0.000 2.295 70 V HA -0.298 3.823 4.120 0.000 0.000 0.246 70 V C 2.219 178.283 176.094 -0.050 0.000 1.049 70 V CA 1.911 64.194 62.300 -0.029 0.000 1.024 70 V CB -0.515 31.287 31.823 -0.036 0.000 0.648 70 V HN 0.263 nan 8.190 nan 0.000 0.447 71 Q N -0.965 118.791 119.800 -0.074 0.000 2.124 71 Q HA -0.245 4.095 4.340 0.000 0.000 0.202 71 Q C 2.235 178.202 176.000 -0.056 0.000 0.977 71 Q CA 1.882 57.650 55.803 -0.059 0.000 0.850 71 Q CB -0.393 28.305 28.738 -0.067 0.000 0.901 71 Q HN 0.790 nan 8.270 nan 0.000 0.429 72 H N -0.276 118.640 119.070 -0.256 0.000 2.267 72 H HA -0.163 4.393 4.556 0.000 0.000 0.297 72 H C 1.537 176.680 175.328 -0.308 0.000 1.080 72 H CA 1.555 57.392 56.048 -0.353 0.000 1.278 72 H CB 0.061 29.466 29.762 -0.595 0.000 1.365 72 H HN 0.212 nan 8.280 nan 0.000 0.489 73 F N 0.842 120.636 119.950 -0.261 0.000 2.259 73 F HA -0.060 4.467 4.527 0.000 0.000 0.298 73 F C 2.610 178.279 175.800 -0.218 0.000 1.088 73 F CA 0.512 58.298 58.000 -0.356 0.000 1.358 73 F CB -0.463 38.333 39.000 -0.339 0.000 1.040 73 F HN 0.140 nan 8.300 nan 0.000 0.505 74 L N -1.131 120.107 121.223 0.025 0.000 2.376 74 L HA -0.101 4.239 4.340 0.000 0.000 0.219 74 L C 1.992 178.858 176.870 -0.005 0.000 1.133 74 L CA 0.933 55.785 54.840 0.020 0.000 0.816 74 L CB -0.826 41.247 42.059 0.024 0.000 0.933 74 L HN 0.143 nan 8.230 nan 0.000 0.449 75 T N -0.339 114.194 114.554 -0.035 0.000 2.925 75 T HA 0.047 4.397 4.350 0.000 0.000 0.245 75 T C 1.952 176.628 174.700 -0.041 0.000 1.025 75 T CA 0.589 62.673 62.100 -0.026 0.000 1.149 75 T CB 0.089 68.947 68.868 -0.016 0.000 0.866 75 T HN 0.124 nan 8.240 nan 0.000 0.437 76 L N 1.121 122.286 121.223 -0.097 0.000 2.072 76 L HA 0.056 4.396 4.340 0.000 0.000 0.205 76 L C 1.010 177.775 176.870 -0.175 0.000 1.079 76 L CA 0.734 55.504 54.840 -0.117 0.000 0.752 76 L CB -0.125 41.824 42.059 -0.184 0.000 0.906 76 L HN 0.470 nan 8.230 nan 0.000 0.436 77 C N -3.732 115.438 119.300 -0.217 0.000 3.517 77 C HA 0.348 4.808 4.460 0.000 0.000 0.202 77 C C -1.182 173.782 174.990 -0.044 0.000 1.370 77 C CA -1.506 57.397 59.018 -0.191 0.000 1.308 77 C CB -0.114 27.341 27.740 -0.475 0.000 1.840 77 C HN 0.081 nan 8.230 nan 0.000 0.525 78 P HA -0.174 nan 4.420 nan 0.000 0.220 78 P C 1.516 178.886 177.300 0.117 0.000 1.148 78 P CA 1.822 64.960 63.100 0.064 0.000 0.803 78 P CB 0.223 31.956 31.700 0.056 0.000 0.782 79 E N 0.727 120.996 120.200 0.114 0.000 2.472 79 E HA -0.109 4.241 4.350 0.000 0.000 0.200 79 E C 1.361 178.107 176.600 0.244 0.000 1.046 79 E CA 0.622 57.135 56.400 0.188 0.000 0.871 79 E CB -0.837 28.933 29.700 0.117 0.000 0.806 79 E HN 0.358 nan 8.360 nan 0.000 0.533 80 L N 1.801 123.136 121.223 0.187 0.000 2.791 80 L HA 0.185 4.525 4.340 0.000 0.000 0.239 80 L C 0.530 177.637 176.870 0.394 0.000 1.203 80 L CA -0.244 54.742 54.840 0.244 0.000 1.002 80 L CB 0.112 42.263 42.059 0.153 0.000 1.295 80 L HN 0.052 nan 8.230 nan 0.000 0.504 81 S N -0.205 115.706 115.700 0.351 0.000 2.634 81 S HA 0.832 5.302 4.470 0.000 0.000 0.296 81 S C -0.987 173.811 174.600 0.329 0.000 1.104 81 S CA -0.740 57.656 58.200 0.326 0.000 0.920 81 S CB 2.999 66.319 63.200 0.199 0.000 1.111 81 S HN 0.020 nan 8.310 nan 0.000 0.493 82 L N 0.305 121.699 121.223 0.285 0.000 2.549 82 L HA 0.812 5.152 4.340 0.000 0.000 0.259 82 L C -0.430 176.574 176.870 0.223 0.000 0.934 82 L CA 0.242 55.230 54.840 0.247 0.000 0.865 82 L CB 1.777 44.033 42.059 0.329 0.000 1.352 82 L HN 1.198 nan 8.230 nan 0.000 0.410 83 G N 2.034 110.959 108.800 0.209 0.000 2.620 83 G HA2 0.493 4.453 3.960 0.000 0.000 0.301 83 G HA3 0.493 4.453 3.960 0.000 0.000 0.301 83 G C -2.527 172.365 174.900 -0.014 0.000 1.347 83 G CA -0.428 44.706 45.100 0.058 0.000 0.971 83 G HN 0.535 nan 8.290 nan 0.000 0.488 84 W N 3.127 124.171 121.300 -0.426 0.000 2.361 84 W HA 0.722 5.382 4.660 0.000 0.000 0.314 84 W C -1.947 174.159 176.519 -0.688 0.000 1.041 84 W CA -2.337 54.684 57.345 -0.539 0.000 1.241 84 W CB 1.064 30.256 29.460 -0.447 0.000 1.279 84 W HN 0.250 nan 8.180 nan 0.000 0.436 85 F N 4.855 124.867 119.950 0.104 0.000 2.458 85 F HA 0.482 5.010 4.527 0.000 0.000 0.336 85 F C 0.007 175.815 175.800 0.013 0.000 1.114 85 F CA -1.027 56.975 58.000 0.004 0.000 0.987 85 F CB 1.596 40.586 39.000 -0.017 0.000 1.130 85 F HN -0.189 nan 8.300 nan 0.000 0.458 86 V N 2.499 122.424 119.914 0.019 0.000 2.407 86 V HA 0.321 4.441 4.120 0.000 0.000 0.291 86 V C -0.352 175.756 176.094 0.022 0.000 1.018 86 V CA -0.933 61.356 62.300 -0.017 0.000 0.842 86 V CB 1.185 32.870 31.823 -0.230 0.000 0.996 86 V HN 0.781 nan 8.190 nan 0.000 0.426 87 E N 3.992 124.229 120.200 0.062 0.000 2.297 87 E HA -0.217 4.133 4.350 0.000 0.000 0.228 87 E C 1.167 177.800 176.600 0.056 0.000 1.213 87 E CA 1.370 57.802 56.400 0.053 0.000 0.712 87 E CB -1.274 28.456 29.700 0.050 0.000 1.202 87 E HN 1.552 nan 8.360 nan 0.000 0.376 88 G N -0.718 108.127 108.800 0.075 0.000 2.155 88 G HA2 -0.355 3.605 3.960 0.000 0.000 0.257 88 G HA3 -0.355 3.605 3.960 0.000 0.000 0.257 88 G C -0.002 174.984 174.900 0.142 0.000 0.983 88 G CA 0.501 45.645 45.100 0.073 0.000 0.676 88 G HN 0.217 nan 8.290 nan 0.000 0.528 89 R N -0.772 119.826 120.500 0.163 0.000 2.621 89 R HA 0.593 4.933 4.340 0.000 0.000 0.292 89 R C -0.284 176.054 176.300 0.064 0.000 0.969 89 R CA -1.340 54.838 56.100 0.130 0.000 0.887 89 R CB 1.490 31.791 30.300 0.002 0.000 1.180 89 R HN 0.276 nan 8.270 nan 0.000 0.450 90 L N 3.274 124.503 121.223 0.010 0.000 2.410 90 L HA 0.066 4.407 4.340 0.000 0.000 0.273 90 L C 0.900 177.573 176.870 -0.329 0.000 1.144 90 L CA 0.445 55.053 54.840 -0.387 0.000 0.863 90 L CB 0.935 42.834 42.059 -0.266 0.000 1.140 90 L HN 0.611 nan 8.230 nan 0.000 0.463 91 V N 1.891 121.520 119.914 -0.475 0.000 3.548 91 V HA 0.801 4.921 4.120 0.000 0.000 0.279 91 V C 0.344 176.258 176.094 -0.300 0.000 1.446 91 V CA 0.451 62.423 62.300 -0.547 0.000 1.023 91 V CB -0.278 30.776 31.823 -1.281 0.000 0.820 91 V HN 0.956 nan 8.190 nan 0.000 0.438 92 A N 0.978 123.679 122.820 -0.198 0.000 2.577 92 A HA 0.845 5.165 4.320 0.000 0.000 0.297 92 A C -1.242 176.357 177.584 0.026 0.000 1.060 92 A CA -0.303 51.676 52.037 -0.097 0.000 0.697 92 A CB 1.452 20.407 19.000 -0.076 0.000 1.281 92 A HN 1.393 nan 8.150 nan 0.000 0.402 93 F N -0.477 119.450 119.950 -0.039 0.000 2.686 93 F HA 0.909 5.436 4.527 0.000 0.000 0.311 93 F C -1.505 174.274 175.800 -0.034 0.000 1.128 93 F CA -1.323 56.660 58.000 -0.029 0.000 0.946 93 F CB 1.168 40.146 39.000 -0.036 0.000 1.336 93 F HN 0.444 nan 8.300 nan 0.000 0.457 94 I N 3.485 124.123 120.570 0.114 0.000 2.571 94 I HA 0.419 4.589 4.170 0.000 0.000 0.289 94 I C -1.386 174.777 176.117 0.077 0.000 1.115 94 I CA -0.724 60.515 61.300 -0.100 0.000 1.045 94 I CB 2.099 39.775 38.000 -0.540 0.000 1.238 94 I HN 0.453 nan 8.210 nan 0.000 0.424 95 I N 4.829 125.466 120.570 0.113 0.000 2.418 95 I HA 0.636 4.806 4.170 0.000 0.000 0.287 95 I C 0.373 176.491 176.117 0.002 0.000 1.008 95 I CA -0.165 61.196 61.300 0.103 0.000 1.104 95 I CB 1.307 39.390 38.000 0.139 0.000 1.264 95 I HN 0.664 nan 8.210 nan 0.000 0.438 96 G N 3.753 112.567 108.800 0.023 0.000 2.818 96 G HA2 0.814 4.774 3.960 0.000 0.000 0.286 96 G HA3 0.814 4.774 3.960 0.000 0.000 0.286 96 G C -1.087 173.733 174.900 -0.134 0.000 1.364 96 G CA -0.435 44.687 45.100 0.036 0.000 0.938 96 G HN 0.675 nan 8.290 nan 0.000 0.490 97 S N -1.501 114.173 115.700 -0.043 0.000 2.643 97 S HA 0.670 5.140 4.470 0.000 0.000 0.270 97 S C -1.128 173.652 174.600 0.300 0.000 1.166 97 S CA -0.858 57.357 58.200 0.024 0.000 0.815 97 S CB 1.006 64.045 63.200 -0.268 0.000 1.139 97 S HN 0.618 nan 8.310 nan 0.000 0.472 98 L N 1.622 123.139 121.223 0.491 0.000 2.350 98 L HA 0.532 4.872 4.340 0.000 0.000 0.275 98 L C -0.315 176.759 176.870 0.339 0.000 1.099 98 L CA -0.511 54.498 54.840 0.282 0.000 0.808 98 L CB 0.982 43.095 42.059 0.090 0.000 1.149 98 L HN 0.719 nan 8.230 nan 0.000 0.442 99 W N 3.511 124.828 121.300 0.028 0.000 2.864 99 W HA 0.242 4.903 4.660 0.000 0.000 0.343 99 W C -0.733 175.753 176.519 -0.054 0.000 1.109 99 W CA -0.709 56.632 57.345 -0.007 0.000 1.192 99 W CB 2.301 31.731 29.460 -0.050 0.000 1.426 99 W HN 0.665 nan 8.180 nan 0.000 0.529 100 D N 0.713 120.590 120.400 -0.871 0.000 2.563 100 D HA 0.153 4.793 4.640 0.000 0.000 0.237 100 D C -0.475 175.369 176.300 -0.761 0.000 1.282 100 D CA 0.040 53.636 54.000 -0.674 0.000 0.816 100 D CB 0.329 40.831 40.800 -0.496 0.000 1.066 100 D HN 0.381 nan 8.370 nan 0.000 0.501 101 E N 0.154 119.666 120.200 -1.146 0.000 2.336 101 E HA 0.186 4.536 4.350 0.000 0.000 0.267 101 E C 0.356 176.848 176.600 -0.180 0.000 0.906 101 E CA -0.731 55.337 56.400 -0.554 0.000 0.781 101 E CB 2.603 32.040 29.700 -0.439 0.000 1.261 101 E HN -0.028 nan 8.360 nan 0.000 0.436 102 E N 1.315 121.490 120.200 -0.042 0.000 2.077 102 E HA -0.134 4.216 4.350 0.000 0.000 0.193 102 E C 0.008 176.688 176.600 0.133 0.000 0.989 102 E CA 1.056 57.470 56.400 0.023 0.000 0.800 102 E CB 0.420 30.149 29.700 0.049 0.000 0.746 102 E HN 0.206 nan 8.360 nan 0.000 0.452 103 R N 0.533 121.165 120.500 0.220 0.000 2.604 103 R HA 0.391 4.731 4.340 0.000 0.000 0.287 103 R C -0.116 176.371 176.300 0.312 0.000 0.970 103 R CA -0.661 55.590 56.100 0.253 0.000 0.946 103 R CB 1.043 31.451 30.300 0.180 0.000 1.127 103 R HN 0.108 nan 8.270 nan 0.000 0.473 104 L N 1.445 122.716 121.223 0.080 0.000 2.417 104 L HA 0.309 4.650 4.340 0.000 0.000 0.268 104 L C 0.899 177.688 176.870 -0.135 0.000 1.158 104 L CA -0.004 54.682 54.840 -0.257 0.000 0.819 104 L CB 1.039 42.843 42.059 -0.426 0.000 1.112 104 L HN 0.781 nan 8.230 nan 0.000 0.458 105 T N -1.831 112.571 114.554 -0.254 0.000 2.887 105 T HA 0.212 4.562 4.350 0.000 0.000 0.292 105 T C 0.327 174.952 174.700 -0.124 0.000 1.087 105 T CA -0.760 61.293 62.100 -0.079 0.000 1.009 105 T CB 1.842 70.763 68.868 0.090 0.000 1.203 105 T HN 0.423 nan 8.240 nan 0.000 0.518 106 Q N 0.713 120.494 119.800 -0.032 0.000 2.135 106 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 106 Q C 2.105 178.095 176.000 -0.016 0.000 0.981 106 Q CA 2.598 58.391 55.803 -0.017 0.000 0.856 106 Q CB -0.430 28.318 28.738 0.018 0.000 0.902 106 Q HN 0.930 nan 8.270 nan 0.000 0.425 107 E N -1.001 119.203 120.200 0.007 0.000 2.204 107 E HA -0.145 4.205 4.350 0.000 0.000 0.194 107 E C 1.697 178.294 176.600 -0.004 0.000 0.989 107 E CA 1.228 57.656 56.400 0.047 0.000 0.824 107 E CB -0.353 29.422 29.700 0.124 0.000 0.756 107 E HN 0.356 nan 8.360 nan 0.000 0.477 108 S N 1.225 116.762 115.700 -0.272 0.000 2.442 108 S HA -0.108 4.362 4.470 0.000 0.000 0.236 108 S C 2.024 176.588 174.600 -0.060 0.000 1.007 108 S CA 0.711 58.557 58.200 -0.589 0.000 0.965 108 S CB -0.626 61.520 63.200 -1.756 0.000 0.773 108 S HN 0.326 nan 8.310 nan 0.000 0.504 109 L N 0.735 121.973 121.223 0.025 0.000 2.043 109 L HA -0.067 4.273 4.340 0.000 0.000 0.212 109 L C 2.629 179.734 176.870 0.391 0.000 1.075 109 L CA 1.487 56.442 54.840 0.192 0.000 0.752 109 L CB -0.562 41.550 42.059 0.089 0.000 0.891 109 L HN 0.553 nan 8.230 nan 0.000 0.432 110 A N -1.151 121.849 122.820 0.300 0.000 2.500 110 A HA 0.445 4.765 4.320 0.000 0.000 0.267 110 A C 0.384 178.235 177.584 0.445 0.000 1.290 110 A CA -0.249 51.979 52.037 0.318 0.000 0.928 110 A CB 0.108 19.168 19.000 0.101 0.000 1.066 110 A HN 0.190 nan 8.150 nan 0.000 0.516 111 L N -0.377 121.170 121.223 0.540 0.000 2.333 111 L HA 0.489 4.829 4.340 0.000 0.000 0.269 111 L C -0.609 176.649 176.870 0.645 0.000 1.010 111 L CA -1.027 54.138 54.840 0.542 0.000 0.818 111 L CB 2.037 44.361 42.059 0.443 0.000 1.306 111 L HN 0.434 nan 8.230 nan 0.000 0.430 112 H N 2.950 122.283 119.070 0.438 0.000 2.800 112 H HA 0.405 4.961 4.556 0.000 0.000 0.322 112 H C -1.129 174.341 175.328 0.236 0.000 0.979 112 H CA -0.696 55.542 56.048 0.315 0.000 1.277 112 H CB 0.888 30.795 29.762 0.242 0.000 1.484 112 H HN 0.251 nan 8.280 nan 0.000 0.512 113 R N 6.314 126.731 120.500 -0.138 0.000 2.280 113 R HA 0.181 4.521 4.340 0.000 0.000 0.326 113 R C -2.117 173.918 176.300 -0.441 0.000 1.080 113 R CA -2.095 53.883 56.100 -0.203 0.000 1.002 113 R CB 0.753 30.993 30.300 -0.100 0.000 1.136 113 R HN 0.624 nan 8.270 nan 0.000 0.509 114 P HA -0.120 nan 4.420 nan 0.000 0.218 114 P C 0.780 177.953 177.300 -0.211 0.000 1.146 114 P CA 1.054 63.958 63.100 -0.327 0.000 0.813 114 P CB 0.401 32.018 31.700 -0.139 0.000 0.778 115 R N -1.121 119.246 120.500 -0.221 0.000 2.300 115 R HA 0.236 4.576 4.340 0.000 0.000 0.199 115 R C 1.389 177.434 176.300 -0.425 0.000 0.920 115 R CA 0.207 56.158 56.100 -0.247 0.000 1.046 115 R CB -1.010 29.183 30.300 -0.180 0.000 0.984 115 R HN 0.155 nan 8.270 nan 0.000 0.493 116 G N 0.208 108.787 108.800 -0.369 0.000 2.667 116 G HA2 0.022 3.982 3.960 0.000 0.000 0.250 116 G HA3 0.022 3.982 3.960 0.000 0.000 0.250 116 G C 0.042 174.649 174.900 -0.488 0.000 1.212 116 G CA -0.307 44.556 45.100 -0.395 0.000 0.874 116 G HN 0.311 nan 8.290 nan 0.000 0.561 117 H N -0.701 118.333 119.070 -0.060 0.000 2.923 117 H HA 0.252 4.808 4.556 0.000 0.000 0.268 117 H C 0.144 175.465 175.328 -0.013 0.000 1.148 117 H CA -0.114 55.913 56.048 -0.035 0.000 1.146 117 H CB 0.703 30.436 29.762 -0.050 0.000 1.607 117 H HN 0.242 nan 8.280 nan 0.000 0.566 118 S N 1.135 116.886 115.700 0.085 0.000 2.449 118 S HA 0.562 5.032 4.470 0.000 0.000 0.310 118 S C 0.222 174.913 174.600 0.152 0.000 1.096 118 S CA -0.648 57.612 58.200 0.101 0.000 1.095 118 S CB 1.982 65.242 63.200 0.100 0.000 1.007 118 S HN 0.373 nan 8.310 nan 0.000 0.474 119 A N 2.976 125.882 122.820 0.142 0.000 2.415 119 A HA 0.266 4.587 4.320 0.000 0.000 0.309 119 A C -0.038 177.686 177.584 0.233 0.000 1.356 119 A CA -0.326 51.824 52.037 0.188 0.000 0.998 119 A CB -0.441 18.657 19.000 0.163 0.000 1.145 119 A HN 0.979 nan 8.150 nan 0.000 0.545 120 H N 3.619 122.734 119.070 0.075 0.000 2.782 120 H HA 0.363 4.919 4.556 0.000 0.000 0.285 120 H C -1.053 174.191 175.328 -0.140 0.000 1.093 120 H CA -0.902 55.089 56.048 -0.095 0.000 1.410 120 H CB 0.340 29.953 29.762 -0.249 0.000 1.439 120 H HN 0.485 nan 8.280 nan 0.000 0.469 121 L N 6.877 128.110 121.223 0.017 0.000 2.342 121 L HA 0.013 4.353 4.340 0.000 0.000 0.285 121 L C 1.415 178.080 176.870 -0.343 0.000 1.095 121 L CA 0.047 54.801 54.840 -0.143 0.000 0.843 121 L CB 0.308 42.273 42.059 -0.158 0.000 1.201 121 L HN 0.772 nan 8.230 nan 0.000 0.445 122 H N 2.542 121.329 119.070 -0.472 0.000 2.428 122 H HA 0.269 4.825 4.556 0.000 0.000 0.296 122 H C 0.487 175.651 175.328 -0.274 0.000 1.062 122 H CA 0.840 56.597 56.048 -0.486 0.000 1.350 122 H CB 0.590 30.072 29.762 -0.468 0.000 1.403 122 H HN 0.637 nan 8.280 nan 0.000 0.533 123 A N 0.732 123.523 122.820 -0.048 0.000 2.566 123 A HA 0.477 4.797 4.320 0.000 0.000 0.297 123 A C -1.869 175.688 177.584 -0.046 0.000 1.059 123 A CA -0.610 51.421 52.037 -0.010 0.000 0.691 123 A CB 1.849 20.935 19.000 0.144 0.000 1.282 123 A HN 0.119 nan 8.150 nan 0.000 0.401 124 L N 1.400 122.570 121.223 -0.087 0.000 2.438 124 L HA 0.967 5.307 4.340 0.000 0.000 0.270 124 L C -0.449 176.240 176.870 -0.301 0.000 0.972 124 L CA 0.243 54.920 54.840 -0.271 0.000 0.831 124 L CB 1.603 43.575 42.059 -0.145 0.000 1.273 124 L HN 1.871 nan 8.230 nan 0.000 0.405 125 A N 3.805 126.213 122.820 -0.686 0.000 2.604 125 A HA 0.844 5.164 4.320 0.000 0.000 0.295 125 A C -1.931 175.369 177.584 -0.474 0.000 1.067 125 A CA -0.541 51.175 52.037 -0.536 0.000 0.683 125 A CB 1.822 20.556 19.000 -0.442 0.000 1.281 125 A HN 0.622 nan 8.150 nan 0.000 0.407 126 V N 2.583 122.327 119.914 -0.282 0.000 2.604 126 V HA 0.359 4.479 4.120 0.000 0.000 0.305 126 V C 0.137 176.191 176.094 -0.067 0.000 1.043 126 V CA -0.730 61.475 62.300 -0.159 0.000 0.888 126 V CB 1.672 33.417 31.823 -0.129 0.000 0.995 126 V HN 0.996 nan 8.190 nan 0.000 0.429 127 H N 4.794 123.823 119.070 -0.069 0.000 3.064 127 H HA -0.009 4.548 4.556 0.000 0.000 0.329 127 H C 1.566 176.921 175.328 0.046 0.000 1.020 127 H CA 0.929 56.992 56.048 0.025 0.000 1.402 127 H CB 0.820 30.641 29.762 0.098 0.000 1.379 127 H HN 0.789 nan 8.280 nan 0.000 0.594 128 R N 2.241 122.620 120.500 -0.202 0.000 2.170 128 R HA -0.108 4.232 4.340 0.000 0.000 0.242 128 R C 1.246 177.565 176.300 0.032 0.000 1.145 128 R CA 1.901 57.937 56.100 -0.107 0.000 0.984 128 R CB -0.174 30.004 30.300 -0.203 0.000 0.869 128 R HN 0.270 nan 8.270 nan 0.000 0.455 129 S N -0.476 115.392 115.700 0.279 0.000 2.593 129 S HA 0.170 4.641 4.470 0.000 0.000 0.217 129 S C 0.018 174.353 174.600 -0.442 0.000 0.966 129 S CA 0.128 58.278 58.200 -0.084 0.000 0.914 129 S CB 0.128 63.224 63.200 -0.175 0.000 0.776 129 S HN 0.333 nan 8.310 nan 0.000 0.523 130 F N 1.163 121.108 119.950 -0.009 0.000 2.772 130 F HA 0.368 4.896 4.527 0.000 0.000 0.316 130 F C 0.893 176.612 175.800 -0.134 0.000 1.114 130 F CA -0.716 57.213 58.000 -0.119 0.000 1.191 130 F CB 0.360 39.233 39.000 -0.211 0.000 1.065 130 F HN -0.161 nan 8.300 nan 0.000 0.534 131 R N 0.320 120.825 120.500 0.008 0.000 2.580 131 R HA 0.234 4.574 4.340 0.000 0.000 0.267 131 R C 0.529 176.799 176.300 -0.049 0.000 1.125 131 R CA -0.334 55.740 56.100 -0.043 0.000 1.188 131 R CB 0.195 30.445 30.300 -0.084 0.000 1.155 131 R HN 0.099 nan 8.270 nan 0.000 0.586 132 Q N -0.257 119.513 119.800 -0.051 0.000 2.481 132 Q HA -0.241 4.099 4.340 0.000 0.000 0.258 132 Q C -0.469 175.531 176.000 -0.001 0.000 0.961 132 Q CA 1.336 57.121 55.803 -0.031 0.000 1.121 132 Q CB -1.366 27.346 28.738 -0.044 0.000 1.503 132 Q HN 0.727 nan 8.270 nan 0.000 0.544 133 Q N -1.213 118.595 119.800 0.013 0.000 2.129 133 Q HA 0.382 4.722 4.340 0.000 0.000 0.274 133 Q C 1.005 177.056 176.000 0.085 0.000 0.854 133 Q CA 0.260 56.085 55.803 0.036 0.000 1.123 133 Q CB 1.089 29.835 28.738 0.013 0.000 1.226 133 Q HN 0.489 nan 8.270 nan 0.000 0.454 134 G N 1.499 110.371 108.800 0.121 0.000 2.184 134 G HA2 -0.368 3.592 3.960 0.000 0.000 0.264 134 G HA3 -0.368 3.592 3.960 0.000 0.000 0.264 134 G C 1.008 176.072 174.900 0.274 0.000 0.975 134 G CA 0.826 46.051 45.100 0.208 0.000 0.642 134 G HN 0.322 nan 8.290 nan 0.000 0.536 135 K N 0.127 120.617 120.400 0.150 0.000 2.057 135 K HA -0.019 4.301 4.320 0.000 0.000 0.207 135 K C 2.824 179.607 176.600 0.305 0.000 1.049 135 K CA 1.354 57.720 56.287 0.132 0.000 0.931 135 K CB -0.478 31.804 32.500 -0.363 0.000 0.714 135 K HN 0.394 nan 8.250 nan 0.000 0.440 136 G N 0.680 109.594 108.800 0.190 0.000 2.418 136 G HA2 -0.236 3.725 3.960 0.000 0.000 0.217 136 G HA3 -0.236 3.725 3.960 0.000 0.000 0.217 136 G C 1.554 176.660 174.900 0.344 0.000 1.158 136 G CA 0.912 46.131 45.100 0.198 0.000 0.771 136 G HN 0.187 nan 8.290 nan 0.000 0.545 137 S N -0.046 115.946 115.700 0.487 0.000 2.368 137 S HA -0.090 4.380 4.470 0.000 0.000 0.224 137 S C 2.509 177.479 174.600 0.617 0.000 1.029 137 S CA 1.099 59.690 58.200 0.651 0.000 0.988 137 S CB -0.262 63.307 63.200 0.614 0.000 0.838 137 S HN 0.175 nan 8.310 nan 0.000 0.462 138 V N 2.257 122.497 119.914 0.543 0.000 2.295 138 V HA -0.123 3.997 4.120 0.000 0.000 0.246 138 V C 2.260 178.619 176.094 0.442 0.000 1.049 138 V CA 1.343 63.944 62.300 0.502 0.000 1.024 138 V CB -0.598 31.558 31.823 0.555 0.000 0.648 138 V HN 0.423 nan 8.190 nan 0.000 0.447 139 L N -0.579 120.941 121.223 0.495 0.000 2.046 139 L HA -0.163 4.178 4.340 0.000 0.000 0.208 139 L C 2.452 179.489 176.870 0.279 0.000 1.077 139 L CA 2.002 57.085 54.840 0.405 0.000 0.747 139 L CB -0.476 41.827 42.059 0.408 0.000 0.896 139 L HN 0.369 nan 8.230 nan 0.000 0.432 140 L N -0.682 120.649 121.223 0.180 0.000 2.017 140 L HA -0.203 4.137 4.340 0.000 0.000 0.208 140 L C 2.182 179.112 176.870 0.100 0.000 1.073 140 L CA 1.989 56.823 54.840 -0.011 0.000 0.745 140 L CB -1.004 40.744 42.059 -0.519 0.000 0.894 140 L HN 0.221 nan 8.230 nan 0.000 0.432 141 W N 0.014 121.478 121.300 0.274 0.000 2.358 141 W HA -0.191 4.469 4.660 0.000 0.000 0.303 141 W C 2.948 179.476 176.519 0.014 0.000 1.208 141 W CA 1.541 58.977 57.345 0.152 0.000 1.274 141 W CB -0.161 29.420 29.460 0.201 0.000 1.138 141 W HN 0.105 nan 8.180 nan 0.000 0.515 142 R N -0.720 119.988 120.500 0.347 0.000 2.096 142 R HA -0.242 4.099 4.340 0.000 0.000 0.235 142 R C 2.157 178.609 176.300 0.253 0.000 1.127 142 R CA 1.739 57.980 56.100 0.236 0.000 0.968 142 R CB -0.859 29.478 30.300 0.062 0.000 0.861 142 R HN 0.268 nan 8.270 nan 0.000 0.440 143 Y N 1.099 121.484 120.300 0.142 0.000 2.145 143 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 143 Y C 1.911 177.898 175.900 0.146 0.000 1.145 143 Y CA 1.690 59.883 58.100 0.155 0.000 1.148 143 Y CB -0.281 38.244 38.460 0.108 0.000 0.981 143 Y HN 0.010 nan 8.280 nan 0.000 0.507 144 L N -0.806 120.490 121.223 0.122 0.000 2.042 144 L HA -0.301 4.040 4.340 0.000 0.000 0.210 144 L C 2.435 179.297 176.870 -0.014 0.000 1.076 144 L CA 1.475 56.305 54.840 -0.017 0.000 0.749 144 L CB -0.738 41.266 42.059 -0.091 0.000 0.893 144 L HN 0.355 nan 8.230 nan 0.000 0.432 145 H N -2.187 116.989 119.070 0.177 0.000 2.428 145 H HA -0.144 4.412 4.556 0.000 0.000 0.296 145 H C 2.145 177.509 175.328 0.060 0.000 1.062 145 H CA 1.491 57.612 56.048 0.122 0.000 1.350 145 H CB -0.361 29.487 29.762 0.142 0.000 1.403 145 H HN 0.433 nan 8.280 nan 0.000 0.533 146 H N 1.249 120.351 119.070 0.054 0.000 2.299 146 H HA -0.093 4.464 4.556 0.000 0.000 0.302 146 H C 2.230 177.496 175.328 -0.103 0.000 1.078 146 H CA 2.514 58.544 56.048 -0.030 0.000 1.323 146 H CB -0.246 29.483 29.762 -0.055 0.000 1.381 146 H HN 0.141 nan 8.280 nan 0.000 0.498 147 V N -1.545 118.167 119.914 -0.338 0.000 2.591 147 V HA 0.094 4.215 4.120 0.000 0.000 0.249 147 V C 2.445 178.432 176.094 -0.179 0.000 1.053 147 V CA 1.603 63.688 62.300 -0.358 0.000 1.068 147 V CB -1.174 30.403 31.823 -0.410 0.000 0.689 147 V HN 0.499 nan 8.190 nan 0.000 0.462 148 G N 0.046 108.791 108.800 -0.093 0.000 2.443 148 G HA2 -0.060 3.900 3.960 0.000 0.000 0.219 148 G HA3 -0.060 3.900 3.960 0.000 0.000 0.219 148 G C 1.615 176.503 174.900 -0.020 0.000 1.131 148 G CA 0.908 45.996 45.100 -0.020 0.000 0.775 148 G HN 0.884 nan 8.290 nan 0.000 0.547 149 A N -0.158 122.637 122.820 -0.041 0.000 2.119 149 A HA 0.154 4.475 4.320 0.000 0.000 0.217 149 A C 1.466 179.009 177.584 -0.069 0.000 1.153 149 A CA 0.302 52.314 52.037 -0.043 0.000 0.692 149 A CB -0.054 18.923 19.000 -0.038 0.000 0.799 149 A HN 0.460 nan 8.150 nan 0.000 0.458 150 Q N 0.794 120.530 119.800 -0.107 0.000 2.369 150 Q HA 0.220 4.560 4.340 0.000 0.000 0.247 150 Q C -2.483 173.496 176.000 -0.035 0.000 1.083 150 Q CA -2.000 53.751 55.803 -0.087 0.000 0.905 150 Q CB 0.270 28.934 28.738 -0.123 0.000 1.305 150 Q HN 0.191 nan 8.270 nan 0.000 0.465 151 P HA -0.040 nan 4.420 nan 0.000 0.263 151 P C -0.305 177.012 177.300 0.027 0.000 1.276 151 P CA 0.583 63.683 63.100 -0.000 0.000 0.986 151 P CB 0.587 32.285 31.700 -0.003 0.000 1.105 152 A N 2.233 125.087 122.820 0.057 0.000 2.510 152 A HA -0.035 4.285 4.320 0.000 0.000 0.189 152 A C 0.112 177.811 177.584 0.192 0.000 2.148 152 A CA -0.104 52.021 52.037 0.148 0.000 1.512 152 A CB -0.338 18.713 19.000 0.085 0.000 1.217 152 A HN 0.230 nan 8.150 nan 0.000 0.371 153 V N 2.557 122.520 119.914 0.081 0.000 2.427 153 V HA 0.340 4.460 4.120 0.000 0.000 0.268 153 V C 1.191 177.307 176.094 0.036 0.000 1.046 153 V CA 0.314 62.652 62.300 0.063 0.000 0.970 153 V CB 0.581 32.410 31.823 0.011 0.000 1.001 153 V HN 0.516 nan 8.190 nan 0.000 0.476 154 R N 3.153 123.678 120.500 0.042 0.000 2.307 154 R HA 0.348 4.688 4.340 0.000 0.000 0.200 154 R C 0.810 177.103 176.300 -0.011 0.000 0.893 154 R CA -0.057 56.038 56.100 -0.007 0.000 1.042 154 R CB 0.840 31.108 30.300 -0.052 0.000 1.059 154 R HN 0.643 nan 8.270 nan 0.000 0.530 155 R N 0.006 120.505 120.500 -0.000 0.000 2.716 155 R HA 0.593 4.933 4.340 0.000 0.000 0.271 155 R C -2.087 174.210 176.300 -0.005 0.000 1.028 155 R CA -0.561 55.523 56.100 -0.026 0.000 0.883 155 R CB 1.878 32.155 30.300 -0.039 0.000 1.250 155 R HN 0.050 nan 8.270 nan 0.000 0.465 156 A N 1.887 124.689 122.820 -0.030 0.000 2.371 156 A HA 0.687 5.007 4.320 0.000 0.000 0.311 156 A C -0.969 176.711 177.584 0.159 0.000 1.068 156 A CA -0.534 51.549 52.037 0.076 0.000 0.744 156 A CB 1.576 20.625 19.000 0.082 0.000 1.239 156 A HN 0.658 nan 8.150 nan 0.000 0.435 157 V N 0.304 120.340 119.914 0.202 0.000 2.962 157 V HA 0.962 5.082 4.120 0.000 0.000 0.313 157 V C -0.815 175.355 176.094 0.125 0.000 1.099 157 V CA -0.762 61.654 62.300 0.194 0.000 0.971 157 V CB 1.069 32.891 31.823 -0.002 0.000 1.028 157 V HN 1.865 nan 8.190 nan 0.000 0.430 158 L N 0.902 122.141 121.223 0.027 0.000 2.999 158 L HA 0.878 5.218 4.340 0.000 0.000 0.274 158 L C -0.834 175.915 176.870 -0.202 0.000 1.044 158 L CA -0.962 53.787 54.840 -0.152 0.000 0.943 158 L CB 1.976 43.809 42.059 -0.377 0.000 1.522 158 L HN 1.143 nan 8.230 nan 0.000 0.400 159 M N 0.751 120.194 119.600 -0.263 0.000 2.518 159 M HA 0.944 5.424 4.480 0.000 0.000 0.300 159 M C -0.874 175.320 176.300 -0.176 0.000 1.175 159 M CA -0.398 54.778 55.300 -0.206 0.000 0.890 159 M CB 2.168 34.608 32.600 -0.267 0.000 1.710 159 M HN 1.113 nan 8.290 nan 0.000 0.453 160 C N -0.888 118.446 119.300 0.057 0.000 3.318 160 C HA 0.677 5.137 4.460 0.000 0.000 0.322 160 C C -0.541 174.667 174.990 0.363 0.000 1.398 160 C CA -0.791 58.363 59.018 0.227 0.000 1.339 160 C CB 1.878 29.747 27.740 0.214 0.000 1.668 160 C HN 1.040 nan 8.230 nan 0.000 0.462 161 E N 0.938 121.325 120.200 0.312 0.000 2.373 161 E HA 0.122 4.472 4.350 0.000 0.000 0.263 161 E C 0.229 176.893 176.600 0.107 0.000 1.073 161 E CA -0.217 56.268 56.400 0.141 0.000 0.894 161 E CB 0.770 30.510 29.700 0.066 0.000 1.008 161 E HN 0.590 nan 8.360 nan 0.000 0.420 162 D N 1.887 122.318 120.400 0.052 0.000 2.191 162 D HA -0.242 4.398 4.640 0.000 0.000 0.195 162 D C 1.618 177.954 176.300 0.060 0.000 1.003 162 D CA 1.677 55.709 54.000 0.053 0.000 0.867 162 D CB -0.258 40.555 40.800 0.021 0.000 0.926 162 D HN 0.541 nan 8.370 nan 0.000 0.450 163 A N -0.082 122.764 122.820 0.042 0.000 2.067 163 A HA -0.046 4.275 4.320 0.000 0.000 0.219 163 A C 2.144 179.754 177.584 0.042 0.000 1.158 163 A CA 0.662 52.716 52.037 0.029 0.000 0.661 163 A CB -0.417 18.582 19.000 -0.000 0.000 0.801 163 A HN 0.265 nan 8.150 nan 0.000 0.452 164 L N -0.612 120.659 121.223 0.080 0.000 2.592 164 L HA 0.015 4.355 4.340 0.000 0.000 0.227 164 L C 1.955 178.956 176.870 0.218 0.000 1.127 164 L CA -0.141 54.757 54.840 0.097 0.000 0.884 164 L CB 0.107 42.240 42.059 0.123 0.000 1.065 164 L HN 0.187 nan 8.230 nan 0.000 0.457 165 V N 1.040 121.074 119.914 0.200 0.000 2.255 165 V HA -0.201 3.919 4.120 0.000 0.000 0.247 165 V C -0.151 176.059 176.094 0.193 0.000 1.051 165 V CA 2.130 64.557 62.300 0.212 0.000 1.018 165 V CB -1.397 30.512 31.823 0.142 0.000 0.641 165 V HN 0.361 nan 8.190 nan 0.000 0.445 166 P HA -0.183 nan 4.420 nan 0.000 0.215 166 P C 1.725 179.113 177.300 0.146 0.000 1.153 166 P CA 1.410 64.588 63.100 0.130 0.000 0.853 166 P CB -0.144 31.618 31.700 0.104 0.000 0.788 167 F N -0.570 119.368 119.950 -0.020 0.000 2.065 167 F HA -0.274 4.253 4.527 0.000 0.000 0.298 167 F C 1.988 177.801 175.800 0.021 0.000 1.112 167 F CA 1.708 59.664 58.000 -0.073 0.000 1.212 167 F CB -1.096 37.730 39.000 -0.289 0.000 0.975 167 F HN -0.121 nan 8.300 nan 0.000 0.476 168 Y N 0.656 121.005 120.300 0.081 0.000 2.352 168 Y HA -0.173 4.377 4.550 0.000 0.000 0.292 168 Y C 2.562 178.552 175.900 0.151 0.000 1.136 168 Y CA 1.529 59.586 58.100 -0.071 0.000 1.227 168 Y CB -1.121 37.168 38.460 -0.285 0.000 0.991 168 Y HN 0.250 nan 8.280 nan 0.000 0.545 169 Q N -0.172 119.768 119.800 0.233 0.000 2.291 169 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 169 Q C 1.941 177.996 176.000 0.092 0.000 0.976 169 Q CA 0.899 56.799 55.803 0.162 0.000 0.875 169 Q CB -0.115 28.696 28.738 0.122 0.000 0.927 169 Q HN 0.494 nan 8.270 nan 0.000 0.450 170 R N -0.579 119.937 120.500 0.025 0.000 2.280 170 R HA -0.052 4.288 4.340 0.000 0.000 0.207 170 R C 0.687 176.813 176.300 -0.291 0.000 1.043 170 R CA 0.690 56.692 56.100 -0.163 0.000 1.006 170 R CB 0.146 30.237 30.300 -0.348 0.000 0.885 170 R HN 0.237 nan 8.270 nan 0.000 0.467 171 F N -0.718 119.153 119.950 -0.131 0.000 2.653 171 F HA 0.323 4.850 4.527 0.000 0.000 0.304 171 F C 1.409 177.072 175.800 -0.228 0.000 1.092 171 F CA 0.212 57.978 58.000 -0.390 0.000 1.279 171 F CB 0.921 39.563 39.000 -0.595 0.000 1.044 171 F HN 0.130 nan 8.300 nan 0.000 0.564 172 G N -0.269 108.561 108.800 0.050 0.000 2.159 172 G HA2 -0.266 3.694 3.960 0.000 0.000 0.227 172 G HA3 -0.266 3.694 3.960 0.000 0.000 0.227 172 G C 0.081 174.793 174.900 -0.314 0.000 0.986 172 G CA -0.697 44.334 45.100 -0.115 0.000 0.651 172 G HN 0.149 nan 8.290 nan 0.000 0.523 173 F N 2.113 121.970 119.950 -0.155 0.000 2.399 173 F HA 0.583 5.110 4.527 0.000 0.000 0.342 173 F C 1.069 176.733 175.800 -0.227 0.000 1.106 173 F CA -0.243 57.680 58.000 -0.128 0.000 1.196 173 F CB 0.779 39.778 39.000 -0.000 0.000 1.163 173 F HN 0.048 nan 8.300 nan 0.000 0.547 174 H N 2.424 121.631 119.070 0.228 0.000 2.469 174 H HA 0.287 4.843 4.556 0.000 0.000 0.342 174 H C -2.400 172.981 175.328 0.089 0.000 1.115 174 H CA -2.346 53.782 56.048 0.133 0.000 1.204 174 H CB 1.582 31.393 29.762 0.081 0.000 1.492 174 H HN 0.205 nan 8.280 nan 0.000 0.499 175 P HA 0.069 nan 4.420 nan 0.000 0.267 175 P C -0.296 177.010 177.300 0.011 0.000 1.209 175 P CA 0.010 63.162 63.100 0.086 0.000 0.763 175 P CB 0.631 32.385 31.700 0.090 0.000 0.816 176 A N 3.712 126.475 122.820 -0.095 0.000 2.793 176 A HA 0.612 4.932 4.320 0.000 0.000 0.301 176 A C 0.787 178.309 177.584 -0.104 0.000 1.172 176 A CA 0.141 52.066 52.037 -0.186 0.000 0.973 176 A CB -0.902 17.736 19.000 -0.602 0.000 1.164 176 A HN 0.734 nan 8.150 nan 0.000 0.542 177 G N 0.228 109.006 108.800 -0.037 0.000 2.828 177 G HA2 -0.077 3.883 3.960 0.000 0.000 0.463 177 G HA3 -0.077 3.883 3.960 0.000 0.000 0.463 177 G C -3.074 171.830 174.900 0.006 0.000 1.394 177 G CA -0.676 44.419 45.100 -0.007 0.000 0.862 177 G HN 0.269 nan 8.290 nan 0.000 0.540 178 P HA 0.356 nan 4.420 nan 0.000 0.268 178 P C 0.531 177.860 177.300 0.048 0.000 1.204 178 P CA -0.196 62.927 63.100 0.038 0.000 0.768 178 P CB 0.840 32.559 31.700 0.031 0.000 0.842 179 C N 3.441 122.789 119.300 0.079 0.000 2.605 179 C HA 0.423 4.883 4.460 0.000 0.000 0.404 179 C C 1.973 177.010 174.990 0.078 0.000 1.284 179 C CA 0.305 59.367 59.018 0.073 0.000 2.199 179 C CB -0.564 27.230 27.740 0.090 0.000 2.647 179 C HN 0.759 nan 8.230 nan 0.000 0.604 180 A N 4.895 127.746 122.820 0.052 0.000 2.014 180 A HA 0.138 4.458 4.320 0.000 0.000 0.218 180 A C 0.968 178.587 177.584 0.058 0.000 1.163 180 A CA 0.672 52.740 52.037 0.051 0.000 0.652 180 A CB -0.457 18.569 19.000 0.044 0.000 0.808 180 A HN 0.857 nan 8.150 nan 0.000 0.449 181 I N 1.593 122.191 120.570 0.047 0.000 2.683 181 I HA 0.131 4.301 4.170 0.000 0.000 0.286 181 I C -0.081 176.133 176.117 0.162 0.000 1.175 181 I CA -0.110 61.221 61.300 0.052 0.000 1.429 181 I CB 0.775 38.751 38.000 -0.039 0.000 1.371 181 I HN 0.172 nan 8.210 nan 0.000 0.569 182 V N 4.847 124.844 119.914 0.137 0.000 2.604 182 V HA 0.672 4.792 4.120 0.000 0.000 0.305 182 V C -0.476 175.722 176.094 0.173 0.000 1.043 182 V CA -0.612 61.787 62.300 0.165 0.000 0.888 182 V CB 1.846 33.720 31.823 0.085 0.000 0.995 182 V HN 0.400 nan 8.190 nan 0.000 0.429 183 V N 5.170 125.224 119.914 0.233 0.000 2.419 183 V HA 0.807 4.927 4.120 0.000 0.000 0.287 183 V C 1.049 177.210 176.094 0.113 0.000 1.017 183 V CA 0.602 63.015 62.300 0.188 0.000 0.844 183 V CB 0.365 32.363 31.823 0.293 0.000 1.011 183 V HN 1.786 nan 8.190 nan 0.000 0.429 184 G N 5.188 114.029 108.800 0.068 0.000 2.591 184 G HA2 -0.308 3.653 3.960 0.000 0.000 0.298 184 G HA3 -0.308 3.653 3.960 0.000 0.000 0.298 184 G C 0.918 175.825 174.900 0.012 0.000 1.195 184 G CA 0.717 45.839 45.100 0.038 0.000 0.989 184 G HN 1.502 nan 8.290 nan 0.000 0.551 185 S N -0.215 115.478 115.700 -0.010 0.000 2.557 185 S HA 0.563 5.033 4.470 0.000 0.000 0.223 185 S C 0.502 175.046 174.600 -0.094 0.000 0.969 185 S CA 0.149 58.326 58.200 -0.038 0.000 0.927 185 S CB 0.415 63.596 63.200 -0.030 0.000 0.806 185 S HN 0.591 nan 8.310 nan 0.000 0.489 186 L N 3.597 124.739 121.223 -0.134 0.000 2.371 186 L HA 0.494 4.835 4.340 0.000 0.000 0.272 186 L C 0.682 177.229 176.870 -0.538 0.000 1.124 186 L CA 0.363 54.994 54.840 -0.349 0.000 0.816 186 L CB 0.874 42.701 42.059 -0.387 0.000 1.129 186 L HN 0.397 nan 8.230 nan 0.000 0.448 187 T N -0.266 113.901 114.554 -0.645 0.000 2.863 187 T HA 0.798 5.148 4.350 0.000 0.000 0.285 187 T C -0.543 173.751 174.700 -0.677 0.000 1.009 187 T CA -0.599 61.207 62.100 -0.489 0.000 0.989 187 T CB 1.066 69.816 68.868 -0.198 0.000 1.004 187 T HN 0.107 nan 8.240 nan 0.000 0.455 188 F N -0.027 119.922 119.950 -0.001 0.000 2.593 188 F HA 0.643 5.171 4.527 0.000 0.000 0.320 188 F C 0.567 176.361 175.800 -0.009 0.000 1.060 188 F CA -1.063 56.935 58.000 -0.004 0.000 0.940 188 F CB 2.277 41.267 39.000 -0.016 0.000 1.268 188 F HN 0.512 nan 8.300 nan 0.000 0.475 189 T N 0.560 115.232 114.554 0.196 0.000 2.795 189 T HA 0.243 4.593 4.350 0.000 0.000 0.282 189 T C -0.631 174.108 174.700 0.064 0.000 0.980 189 T CA -0.629 61.530 62.100 0.098 0.000 1.012 189 T CB 1.201 70.117 68.868 0.079 0.000 0.936 189 T HN 0.550 nan 8.240 nan 0.000 0.457 190 E N 3.177 123.386 120.200 0.015 0.000 2.283 190 E HA 0.320 4.670 4.350 0.000 0.000 0.278 190 E C -0.619 175.940 176.600 -0.069 0.000 1.027 190 E CA -0.615 55.768 56.400 -0.028 0.000 0.843 190 E CB 0.463 30.146 29.700 -0.027 0.000 1.062 190 E HN 0.342 nan 8.360 nan 0.000 0.401 191 M N 3.594 123.190 119.600 -0.007 0.000 2.321 191 M HA 0.326 4.806 4.480 0.000 0.000 0.315 191 M C -1.044 175.514 176.300 0.431 0.000 1.052 191 M CA -0.407 54.956 55.300 0.105 0.000 0.936 191 M CB 1.540 34.120 32.600 -0.032 0.000 1.639 191 M HN 0.609 nan 8.290 nan 0.000 0.433 192 H N 0.289 119.540 119.070 0.302 0.000 2.538 192 H HA 0.544 5.100 4.556 0.000 0.000 0.353 192 H C -0.980 174.353 175.328 0.009 0.000 1.109 192 H CA -0.779 55.386 56.048 0.195 0.000 1.192 192 H CB 2.812 32.650 29.762 0.128 0.000 1.555 192 H HN 0.759 nan 8.280 nan 0.000 0.518 193 C N 3.227 122.418 119.300 -0.180 0.000 2.346 193 C HA 0.364 4.824 4.460 0.000 0.000 0.326 193 C C 0.282 175.134 174.990 -0.230 0.000 1.224 193 C CA -0.381 58.322 59.018 -0.526 0.000 1.408 193 C CB 0.241 27.083 27.740 -1.495 0.000 2.089 193 C HN 0.828 nan 8.230 nan 0.000 0.456 194 S N 4.742 120.389 115.700 -0.089 0.000 2.528 194 S HA 0.627 5.097 4.470 0.000 0.000 0.277 194 S C -0.236 174.334 174.600 -0.051 0.000 1.297 194 S CA -0.243 57.937 58.200 -0.033 0.000 1.052 194 S CB 0.128 63.345 63.200 0.029 0.000 0.917 194 S HN 0.645 nan 8.310 nan 0.000 0.492 195 L N 0.000 121.202 121.223 -0.035 0.000 2.949 195 L HA 0.000 4.340 4.340 0.000 0.000 0.249 195 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 195 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 195 L HN 0.000 nan 8.230 nan 0.000 0.502