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 2zn8_1_A DATA FIRST_RESID 26 DATA SEQUENCE SFLWNVFQRV DKDRSGVISD TELQQALSNG TWTPFNPVTV RSIISMFDRE DATA SEQUENCE NKAGVNFSEF TGVWKYITDW QNVFRTYDRD NSGMIDKNEL KQALSGFGYR DATA SEQUENCE LSDQFHDILI RKFDRQGRGQ IAFDDFIQGC IVLQRLTDIF RRYDTDQDGW DATA SEQUENCE IQVSYEQYLS MVFSIV 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.744 174.600 0.240 0.000 1.055 26 S CA 0.000 58.322 58.200 0.203 0.000 1.107 26 S CB 0.000 63.288 63.200 0.147 0.000 0.593 27 F N 3.809 123.802 119.950 0.072 0.000 2.250 27 F HA 0.207 4.738 4.527 0.006 0.000 0.301 27 F C 1.663 177.495 175.800 0.053 0.000 1.077 27 F CA 1.824 59.848 58.000 0.040 0.000 1.348 27 F CB -0.312 38.673 39.000 -0.025 0.000 1.040 27 F HN 0.347 nan 8.300 nan 0.000 0.509 28 L N -0.443 120.698 121.223 -0.136 0.000 2.131 28 L HA -0.232 4.112 4.340 0.006 0.000 0.210 28 L C 2.566 179.620 176.870 0.308 0.000 1.092 28 L CA 1.322 56.097 54.840 -0.109 0.000 0.759 28 L CB -0.886 41.184 42.059 0.019 0.000 0.903 28 L HN 0.531 nan 8.230 nan 0.000 0.435 29 W N 1.656 123.057 121.300 0.169 0.000 2.388 29 W HA -0.215 4.448 4.660 0.006 0.000 0.294 29 W C 1.893 178.402 176.519 -0.016 0.000 1.212 29 W CA 1.794 59.139 57.345 0.001 0.000 1.271 29 W CB -0.162 29.108 29.460 -0.316 0.000 1.126 29 W HN 0.295 nan 8.180 nan 0.000 0.535 30 N N 0.388 118.978 118.700 -0.183 0.000 2.166 30 N HA -0.184 4.560 4.740 0.006 0.000 0.186 30 N C 1.669 177.001 175.510 -0.296 0.000 1.019 30 N CA 2.101 54.981 53.050 -0.283 0.000 0.856 30 N CB -0.719 37.680 38.487 -0.146 0.000 0.993 30 N HN -0.091 nan 8.380 nan 0.000 0.426 31 V N 0.813 120.554 119.914 -0.289 0.000 2.270 31 V HA -0.223 3.901 4.120 0.006 0.000 0.245 31 V C 1.848 177.815 176.094 -0.211 0.000 1.043 31 V CA 1.490 63.677 62.300 -0.189 0.000 1.014 31 V CB -0.784 30.981 31.823 -0.097 0.000 0.645 31 V HN 0.248 nan 8.190 nan 0.000 0.447 32 F N 0.952 120.665 119.950 -0.395 0.000 2.087 32 F HA -0.306 4.225 4.527 0.006 0.000 0.299 32 F C 2.598 178.043 175.800 -0.592 0.000 1.100 32 F CA 2.261 59.864 58.000 -0.662 0.000 1.226 32 F CB -0.276 38.520 39.000 -0.341 0.000 0.983 32 F HN 0.167 nan 8.300 nan 0.000 0.479 33 Q N -0.528 118.944 119.800 -0.547 0.000 2.124 33 Q HA -0.214 4.129 4.340 0.006 0.000 0.202 33 Q C 2.274 178.026 176.000 -0.413 0.000 0.977 33 Q CA 1.555 57.016 55.803 -0.571 0.000 0.850 33 Q CB -0.206 28.140 28.738 -0.653 0.000 0.901 33 Q HN 0.318 nan 8.270 nan 0.000 0.429 34 R N -0.265 120.033 120.500 -0.338 0.000 2.092 34 R HA -0.091 4.253 4.340 0.006 0.000 0.231 34 R C 2.129 178.277 176.300 -0.253 0.000 1.119 34 R CA 1.008 56.966 56.100 -0.236 0.000 0.970 34 R CB -0.210 29.994 30.300 -0.161 0.000 0.864 34 R HN 0.077 nan 8.270 nan 0.000 0.440 35 V N 0.313 120.021 119.914 -0.344 0.000 2.488 35 V HA -0.099 4.025 4.120 0.006 0.000 0.246 35 V C 0.583 176.429 176.094 -0.414 0.000 1.046 35 V CA 1.096 63.190 62.300 -0.344 0.000 1.053 35 V CB -0.386 31.214 31.823 -0.372 0.000 0.679 35 V HN 0.244 nan 8.190 nan 0.000 0.458 36 D N 0.662 120.695 120.400 -0.611 0.000 2.498 36 D HA 0.057 4.701 4.640 0.006 0.000 0.229 36 D C 1.330 177.438 176.300 -0.320 0.000 1.188 36 D CA 0.253 53.926 54.000 -0.546 0.000 1.028 36 D CB 0.233 40.537 40.800 -0.827 0.000 1.087 36 D HN 0.229 nan 8.370 nan 0.000 0.510 37 K N 1.210 121.474 120.400 -0.226 0.000 2.228 37 K HA -0.077 4.247 4.320 0.006 0.000 0.202 37 K C 0.827 177.359 176.600 -0.114 0.000 1.051 37 K CA 0.846 57.041 56.287 -0.154 0.000 0.960 37 K CB 0.294 32.723 32.500 -0.118 0.000 0.743 37 K HN 0.416 nan 8.250 nan 0.000 0.458 38 D N 0.225 120.562 120.400 -0.106 0.000 2.328 38 D HA -0.041 4.603 4.640 0.006 0.000 0.221 38 D C -0.120 176.143 176.300 -0.062 0.000 1.072 38 D CA -0.111 53.847 54.000 -0.069 0.000 0.850 38 D CB -0.173 40.596 40.800 -0.052 0.000 0.922 38 D HN -0.016 nan 8.370 nan 0.000 0.516 39 R N -0.121 120.325 120.500 -0.091 0.000 3.502 39 R HA -0.187 4.157 4.340 0.006 0.000 0.266 39 R C 0.822 177.118 176.300 -0.008 0.000 1.077 39 R CA 0.819 56.881 56.100 -0.063 0.000 0.718 39 R CB -2.709 27.564 30.300 -0.044 0.000 1.120 39 R HN 0.453 nan 8.270 nan 0.000 0.457 40 S N -1.377 114.316 115.700 -0.012 0.000 2.461 40 S HA 0.133 4.606 4.470 0.006 0.000 0.228 40 S C 1.615 176.269 174.600 0.090 0.000 1.005 40 S CA 0.544 58.761 58.200 0.029 0.000 0.942 40 S CB 0.718 63.927 63.200 0.014 0.000 0.776 40 S HN 0.870 nan 8.310 nan 0.000 0.514 41 G N 0.003 108.891 108.800 0.146 0.000 2.175 41 G HA2 -0.193 3.771 3.960 0.006 0.000 0.244 41 G HA3 -0.193 3.771 3.960 0.006 0.000 0.244 41 G C -0.078 175.057 174.900 0.392 0.000 0.982 41 G CA -0.019 45.275 45.100 0.324 0.000 0.641 41 G HN 0.721 nan 8.290 nan 0.000 0.527 42 V N 1.266 121.303 119.914 0.204 0.000 2.686 42 V HA 0.543 4.667 4.120 0.006 0.000 0.306 42 V C 0.161 176.260 176.094 0.008 0.000 1.065 42 V CA -0.820 61.584 62.300 0.172 0.000 0.894 42 V CB 1.979 33.875 31.823 0.123 0.000 1.004 42 V HN 0.283 nan 8.190 nan 0.000 0.424 43 I N 4.611 125.173 120.570 -0.013 0.000 2.312 43 I HA 0.287 4.461 4.170 0.006 0.000 0.291 43 I C 0.951 177.054 176.117 -0.023 0.000 1.031 43 I CA 0.260 61.483 61.300 -0.129 0.000 1.293 43 I CB 1.436 39.316 38.000 -0.199 0.000 1.403 43 I HN 0.807 nan 8.210 nan 0.000 0.484 44 S N 3.192 118.868 115.700 -0.040 0.000 2.655 44 S HA 0.201 4.675 4.470 0.006 0.000 0.265 44 S C 0.724 175.323 174.600 -0.000 0.000 1.240 44 S CA -0.637 57.559 58.200 -0.007 0.000 0.986 44 S CB 1.319 64.511 63.200 -0.013 0.000 0.985 44 S HN 0.555 nan 8.310 nan 0.000 0.562 45 D N 1.225 121.633 120.400 0.014 0.000 2.106 45 D HA -0.067 4.576 4.640 0.006 0.000 0.191 45 D C 2.040 178.345 176.300 0.009 0.000 0.997 45 D CA 2.124 56.136 54.000 0.019 0.000 0.834 45 D CB -0.972 39.843 40.800 0.025 0.000 0.956 45 D HN 0.702 nan 8.370 nan 0.000 0.448 46 T N 0.370 114.924 114.554 0.001 0.000 2.759 46 T HA -0.152 4.201 4.350 0.006 0.000 0.269 46 T C 1.789 176.476 174.700 -0.021 0.000 1.042 46 T CA 1.328 63.426 62.100 -0.003 0.000 1.140 46 T CB -0.223 68.641 68.868 -0.006 0.000 0.864 46 T HN 0.252 nan 8.240 nan 0.000 0.455 47 E N 0.226 120.402 120.200 -0.041 0.000 2.028 47 E HA -0.051 4.303 4.350 0.006 0.000 0.191 47 E C 2.097 178.655 176.600 -0.070 0.000 0.988 47 E CA 0.660 57.016 56.400 -0.073 0.000 0.799 47 E CB -0.218 29.412 29.700 -0.117 0.000 0.755 47 E HN 0.179 nan 8.360 nan 0.000 0.447 48 L N 1.462 122.655 121.223 -0.050 0.000 2.042 48 L HA -0.255 4.089 4.340 0.006 0.000 0.210 48 L C 2.377 179.198 176.870 -0.082 0.000 1.076 48 L CA 1.874 56.690 54.840 -0.040 0.000 0.749 48 L CB -0.580 41.480 42.059 0.001 0.000 0.893 48 L HN 0.150 nan 8.230 nan 0.000 0.432 49 Q N -0.831 118.941 119.800 -0.046 0.000 2.045 49 Q HA -0.308 4.035 4.340 0.006 0.000 0.206 49 Q C 2.164 178.147 176.000 -0.028 0.000 0.991 49 Q CA 2.428 58.218 55.803 -0.021 0.000 0.851 49 Q CB -0.192 28.572 28.738 0.044 0.000 0.911 49 Q HN 0.664 nan 8.270 nan 0.000 0.418 50 Q N -1.126 118.660 119.800 -0.023 0.000 2.436 50 Q HA 0.005 4.349 4.340 0.006 0.000 0.209 50 Q C 1.277 177.258 176.000 -0.031 0.000 0.965 50 Q CA 0.741 56.536 55.803 -0.014 0.000 0.910 50 Q CB 0.231 28.960 28.738 -0.015 0.000 0.980 50 Q HN 0.411 nan 8.270 nan 0.000 0.491 51 A N -0.046 122.739 122.820 -0.058 0.000 2.308 51 A HA 0.234 4.558 4.320 0.006 0.000 0.217 51 A C 0.283 177.821 177.584 -0.078 0.000 1.216 51 A CA 0.010 52.016 52.037 -0.052 0.000 0.864 51 A CB 0.358 19.334 19.000 -0.040 0.000 0.902 51 A HN 0.158 nan 8.150 nan 0.000 0.499 52 L N 0.866 122.002 121.223 -0.145 0.000 2.365 52 L HA 0.466 4.809 4.340 0.006 0.000 0.273 52 L C -0.029 176.820 176.870 -0.036 0.000 1.000 52 L CA -0.652 54.039 54.840 -0.248 0.000 0.819 52 L CB 2.303 43.860 42.059 -0.837 0.000 1.284 52 L HN 0.237 nan 8.230 nan 0.000 0.418 53 S N 0.069 115.801 115.700 0.053 0.000 2.549 53 S HA 0.359 4.832 4.470 0.006 0.000 0.297 53 S C 0.128 174.905 174.600 0.295 0.000 1.115 53 S CA -0.867 57.410 58.200 0.127 0.000 1.059 53 S CB 1.473 64.639 63.200 -0.056 0.000 1.046 53 S HN 0.795 nan 8.310 nan 0.000 0.506 54 N N 0.263 119.071 118.700 0.181 0.000 2.214 54 N HA 0.255 4.999 4.740 0.006 0.000 0.214 54 N C 1.006 176.442 175.510 -0.123 0.000 1.132 54 N CA -0.150 52.925 53.050 0.043 0.000 0.856 54 N CB 0.194 38.581 38.487 -0.166 0.000 1.020 54 N HN 1.154 nan 8.380 nan 0.000 0.509 55 G N 1.317 109.975 108.800 -0.237 0.000 2.153 55 G HA2 -0.323 3.640 3.960 0.006 0.000 0.252 55 G HA3 -0.323 3.640 3.960 0.006 0.000 0.252 55 G C 0.585 175.215 174.900 -0.450 0.000 0.994 55 G CA 0.957 45.824 45.100 -0.388 0.000 0.698 55 G HN 0.621 nan 8.290 nan 0.000 0.521 56 T N -4.929 109.421 114.554 -0.340 0.000 3.209 56 T HA 0.312 4.666 4.350 0.006 0.000 0.295 56 T C 0.971 175.777 174.700 0.177 0.000 0.977 56 T CA 0.636 62.697 62.100 -0.066 0.000 0.922 56 T CB -0.323 68.560 68.868 0.025 0.000 1.152 56 T HN 1.133 nan 8.240 nan 0.000 0.527 57 W N 2.458 123.777 121.300 0.032 0.000 5.271 57 W HA -0.249 4.415 4.660 0.007 0.000 0.364 57 W C -0.103 176.434 176.519 0.029 0.000 1.342 57 W CA 1.047 58.410 57.345 0.031 0.000 0.899 57 W CB -2.934 26.540 29.460 0.023 0.000 2.450 57 W HN 0.676 nan 8.180 nan 0.000 1.508 58 T N -2.804 111.836 114.554 0.143 0.000 2.916 58 T HA 0.685 5.039 4.350 0.006 0.000 0.292 58 T C -2.305 172.441 174.700 0.077 0.000 1.055 58 T CA -2.095 60.067 62.100 0.103 0.000 1.009 58 T CB 3.079 71.990 68.868 0.073 0.000 1.118 58 T HN -0.339 nan 8.240 nan 0.000 0.497 59 P HA 0.205 nan 4.420 nan 0.000 0.266 59 P C -0.557 176.808 177.300 0.108 0.000 1.195 59 P CA -0.449 62.708 63.100 0.096 0.000 0.768 59 P CB 0.068 31.814 31.700 0.076 0.000 0.838 60 F N 2.675 122.620 119.950 -0.008 0.000 2.608 60 F HA -0.021 4.509 4.527 0.006 0.000 0.380 60 F C 1.310 177.092 175.800 -0.030 0.000 1.083 60 F CA -0.002 57.985 58.000 -0.022 0.000 1.266 60 F CB 0.073 39.064 39.000 -0.014 0.000 1.076 60 F HN 0.276 nan 8.300 nan 0.000 0.574 61 N N 8.101 126.659 118.700 -0.236 0.000 2.256 61 N HA -0.077 4.666 4.740 0.006 0.000 0.277 61 N C -1.683 173.847 175.510 0.034 0.000 1.362 61 N CA -1.178 51.789 53.050 -0.138 0.000 0.861 61 N CB 0.620 38.934 38.487 -0.289 0.000 1.136 61 N HN 0.286 nan 8.380 nan 0.000 0.492 62 P HA -0.156 nan 4.420 nan 0.000 0.216 62 P C 1.412 178.735 177.300 0.038 0.000 1.150 62 P CA 0.811 63.946 63.100 0.059 0.000 0.837 62 P CB 0.243 31.964 31.700 0.035 0.000 0.786 63 V N 0.464 120.378 119.914 0.001 0.000 2.332 63 V HA -0.240 3.883 4.120 0.006 0.000 0.248 63 V C 2.590 178.674 176.094 -0.018 0.000 1.055 63 V CA 2.709 64.999 62.300 -0.017 0.000 1.038 63 V CB -2.054 29.742 31.823 -0.045 0.000 0.651 63 V HN 0.192 nan 8.190 nan 0.000 0.450 64 T N 0.027 114.564 114.554 -0.029 0.000 2.684 64 T HA -0.178 4.175 4.350 0.006 0.000 0.267 64 T C 1.951 176.707 174.700 0.093 0.000 1.036 64 T CA 1.703 63.796 62.100 -0.012 0.000 1.148 64 T CB -0.330 68.499 68.868 -0.064 0.000 0.863 64 T HN 0.295 nan 8.240 nan 0.000 0.436 65 V N 1.632 121.637 119.914 0.150 0.000 2.295 65 V HA -0.183 3.941 4.120 0.006 0.000 0.246 65 V C 2.669 178.808 176.094 0.075 0.000 1.049 65 V CA 1.754 64.125 62.300 0.118 0.000 1.024 65 V CB -0.612 31.275 31.823 0.106 0.000 0.648 65 V HN 0.248 nan 8.190 nan 0.000 0.447 66 R N 0.952 121.485 120.500 0.054 0.000 2.103 66 R HA -0.150 4.194 4.340 0.006 0.000 0.242 66 R C 2.407 178.726 176.300 0.033 0.000 1.142 66 R CA 2.265 58.387 56.100 0.037 0.000 0.960 66 R CB -0.964 29.349 30.300 0.022 0.000 0.858 66 R HN 0.540 nan 8.270 nan 0.000 0.439 67 S N 0.023 115.737 115.700 0.023 0.000 2.355 67 S HA -0.068 4.406 4.470 0.006 0.000 0.222 67 S C 1.959 176.578 174.600 0.032 0.000 1.031 67 S CA 1.479 59.684 58.200 0.009 0.000 0.993 67 S CB -0.289 62.902 63.200 -0.014 0.000 0.859 67 S HN 0.305 nan 8.310 nan 0.000 0.453 68 I N 1.484 122.104 120.570 0.083 0.000 2.226 68 I HA -0.167 4.007 4.170 0.006 0.000 0.245 68 I C 2.047 178.276 176.117 0.187 0.000 1.100 68 I CA 0.844 62.232 61.300 0.147 0.000 1.374 68 I CB -0.427 37.683 38.000 0.183 0.000 1.057 68 I HN 0.237 nan 8.210 nan 0.000 0.413 69 I N 0.923 121.569 120.570 0.127 0.000 2.090 69 I HA -0.287 3.887 4.170 0.006 0.000 0.236 69 I C 2.900 179.084 176.117 0.111 0.000 1.064 69 I CA 2.193 63.570 61.300 0.128 0.000 1.324 69 I CB -1.368 36.685 38.000 0.088 0.000 1.044 69 I HN 0.351 nan 8.210 nan 0.000 0.399 70 S N 0.412 116.146 115.700 0.056 0.000 2.440 70 S HA -0.250 4.224 4.470 0.006 0.000 0.238 70 S C 2.066 176.650 174.600 -0.027 0.000 1.010 70 S CA 1.319 59.530 58.200 0.018 0.000 0.972 70 S CB -0.690 62.511 63.200 0.000 0.000 0.774 70 S HN 0.397 nan 8.310 nan 0.000 0.501 71 M N -0.244 119.323 119.600 -0.055 0.000 2.132 71 M HA 0.126 4.609 4.480 0.006 0.000 0.263 71 M C 1.076 177.151 176.300 -0.375 0.000 1.065 71 M CA 1.745 56.888 55.300 -0.261 0.000 1.122 71 M CB -0.077 32.285 32.600 -0.397 0.000 1.365 71 M HN 0.422 nan 8.290 nan 0.000 0.411 72 F N -1.387 118.519 119.950 -0.074 0.000 2.717 72 F HA 0.139 4.669 4.527 0.005 0.000 0.297 72 F C 0.546 176.346 175.800 0.001 0.000 1.113 72 F CA -0.436 57.539 58.000 -0.041 0.000 1.319 72 F CB 0.065 39.045 39.000 -0.034 0.000 1.097 72 F HN -0.046 nan 8.300 nan 0.000 0.595 73 D N 1.966 122.465 120.400 0.164 0.000 2.348 73 D HA -0.001 4.643 4.640 0.006 0.000 0.259 73 D C 1.088 177.426 176.300 0.062 0.000 1.296 73 D CA 0.018 54.087 54.000 0.114 0.000 0.931 73 D CB 0.416 41.272 40.800 0.094 0.000 1.067 73 D HN 0.354 nan 8.370 nan 0.000 0.503 74 R N 1.753 122.290 120.500 0.062 0.000 2.356 74 R HA 0.228 4.572 4.340 0.006 0.000 0.234 74 R C -0.073 176.246 176.300 0.032 0.000 0.929 74 R CA -0.263 55.856 56.100 0.032 0.000 1.084 74 R CB 0.293 30.610 30.300 0.027 0.000 1.105 74 R HN 0.196 nan 8.270 nan 0.000 0.515 75 E N 0.757 120.982 120.200 0.041 0.000 2.469 75 E HA 0.219 4.572 4.350 0.006 0.000 0.246 75 E C -0.674 175.945 176.600 0.031 0.000 0.969 75 E CA -0.834 55.587 56.400 0.035 0.000 0.881 75 E CB 0.748 30.474 29.700 0.043 0.000 1.320 75 E HN 0.024 nan 8.360 nan 0.000 0.421 76 N N 1.130 119.846 118.700 0.027 0.000 2.920 76 N HA 0.034 4.778 4.740 0.006 0.000 0.310 76 N C 0.275 175.802 175.510 0.030 0.000 1.384 76 N CA 0.108 53.172 53.050 0.024 0.000 1.083 76 N CB 0.223 38.720 38.487 0.016 0.000 1.389 76 N HN 0.282 nan 8.380 nan 0.000 0.521 77 K N 0.543 120.967 120.400 0.040 0.000 2.243 77 K HA 0.042 4.365 4.320 0.006 0.000 0.201 77 K C 0.603 177.229 176.600 0.044 0.000 1.051 77 K CA 0.803 57.118 56.287 0.046 0.000 0.970 77 K CB 0.074 32.611 32.500 0.063 0.000 0.755 77 K HN 0.311 nan 8.250 nan 0.000 0.465 78 A N -0.246 122.600 122.820 0.043 0.000 2.869 78 A HA -0.116 4.208 4.320 0.006 0.000 0.280 78 A C 0.279 177.892 177.584 0.048 0.000 1.458 78 A CA 0.946 53.008 52.037 0.040 0.000 0.776 78 A CB -1.941 17.076 19.000 0.029 0.000 1.028 78 A HN 0.608 nan 8.150 nan 0.000 0.547 79 G N -2.853 105.987 108.800 0.067 0.000 2.342 79 G HA2 0.720 4.683 3.960 0.006 0.000 0.297 79 G HA3 0.720 4.683 3.960 0.006 0.000 0.297 79 G C -0.670 174.303 174.900 0.122 0.000 1.313 79 G CA 0.401 45.551 45.100 0.082 0.000 0.830 79 G HN 1.974 nan 8.290 nan 0.000 0.506 80 V N -1.103 118.908 119.914 0.162 0.000 2.735 80 V HA 0.815 4.939 4.120 0.006 0.000 0.310 80 V C -0.087 176.195 176.094 0.314 0.000 1.061 80 V CA -0.910 61.526 62.300 0.227 0.000 0.913 80 V CB 1.262 33.246 31.823 0.267 0.000 1.005 80 V HN 1.250 nan 8.190 nan 0.000 0.428 81 N N 2.249 121.121 118.700 0.286 0.000 2.366 81 N HA 0.298 5.042 4.740 0.006 0.000 0.277 81 N C 0.561 176.232 175.510 0.269 0.000 1.275 81 N CA -0.299 52.940 53.050 0.316 0.000 0.964 81 N CB 0.240 38.840 38.487 0.188 0.000 1.167 81 N HN 0.677 nan 8.380 nan 0.000 0.568 82 F N -0.344 119.444 119.950 -0.269 0.000 2.134 82 F HA -0.132 4.399 4.527 0.007 0.000 0.299 82 F C 2.490 178.268 175.800 -0.037 0.000 1.097 82 F CA 1.792 59.475 58.000 -0.528 0.000 1.264 82 F CB -0.586 37.953 39.000 -0.768 0.000 1.001 82 F HN 0.554 nan 8.300 nan 0.000 0.479 83 S N 0.072 115.721 115.700 -0.086 0.000 2.348 83 S HA -0.244 4.230 4.470 0.006 0.000 0.221 83 S C 1.965 176.514 174.600 -0.086 0.000 1.033 83 S CA 1.822 59.948 58.200 -0.124 0.000 1.010 83 S CB -0.561 62.650 63.200 0.018 0.000 0.891 83 S HN 0.631 nan 8.310 nan 0.000 0.442 84 E N -0.230 119.995 120.200 0.041 0.000 2.110 84 E HA -0.134 4.220 4.350 0.006 0.000 0.193 84 E C 1.767 178.394 176.600 0.046 0.000 0.988 84 E CA 1.352 57.818 56.400 0.110 0.000 0.804 84 E CB -0.330 29.477 29.700 0.179 0.000 0.745 84 E HN 0.689 nan 8.360 nan 0.000 0.458 85 F N 1.928 121.832 119.950 -0.077 0.000 2.216 85 F HA -0.204 4.328 4.527 0.007 0.000 0.300 85 F C 2.438 178.152 175.800 -0.144 0.000 1.085 85 F CA 1.817 59.779 58.000 -0.062 0.000 1.326 85 F CB -0.415 38.683 39.000 0.163 0.000 1.027 85 F HN -0.016 nan 8.300 nan 0.000 0.497 86 T N -2.398 111.970 114.554 -0.311 0.000 2.881 86 T HA -0.037 4.316 4.350 0.006 0.000 0.270 86 T C 2.289 176.864 174.700 -0.207 0.000 1.068 86 T CA 1.003 62.913 62.100 -0.317 0.000 1.131 86 T CB -1.409 67.274 68.868 -0.307 0.000 0.871 86 T HN 0.315 nan 8.240 nan 0.000 0.479 87 G N 1.410 110.073 108.800 -0.228 0.000 2.453 87 G HA2 -0.132 3.832 3.960 0.006 0.000 0.215 87 G HA3 -0.132 3.832 3.960 0.006 0.000 0.215 87 G C 1.634 176.037 174.900 -0.827 0.000 1.201 87 G CA 0.906 45.849 45.100 -0.262 0.000 0.784 87 G HN 0.450 nan 8.290 nan 0.000 0.545 88 V N -0.263 118.911 119.914 -1.234 0.000 2.282 88 V HA -0.237 3.887 4.120 0.006 0.000 0.249 88 V C 2.285 178.110 176.094 -0.448 0.000 1.057 88 V CA 2.172 63.893 62.300 -0.964 0.000 1.032 88 V CB -0.685 30.789 31.823 -0.582 0.000 0.645 88 V HN 0.623 nan 8.190 nan 0.000 0.447 89 W N 1.157 122.039 121.300 -0.697 0.000 2.338 89 W HA -0.270 4.394 4.660 0.005 0.000 0.304 89 W C 2.625 179.032 176.519 -0.187 0.000 1.212 89 W CA 2.371 59.429 57.345 -0.479 0.000 1.264 89 W CB -0.096 29.009 29.460 -0.592 0.000 1.142 89 W HN 0.125 nan 8.180 nan 0.000 0.512 90 K N -0.726 119.740 120.400 0.110 0.000 2.026 90 K HA -0.296 4.027 4.320 0.006 0.000 0.208 90 K C 2.100 178.718 176.600 0.030 0.000 1.048 90 K CA 2.044 58.392 56.287 0.102 0.000 0.929 90 K CB -1.372 31.235 32.500 0.177 0.000 0.713 90 K HN 0.276 nan 8.250 nan 0.000 0.439 91 Y N 0.822 121.097 120.300 -0.040 0.000 2.128 91 Y HA -0.223 4.330 4.550 0.005 0.000 0.284 91 Y C 1.708 177.700 175.900 0.153 0.000 1.154 91 Y CA 1.844 60.010 58.100 0.110 0.000 1.149 91 Y CB -0.098 38.511 38.460 0.248 0.000 0.976 91 Y HN 0.066 nan 8.280 nan 0.000 0.505 92 I N -0.876 119.741 120.570 0.078 0.000 2.252 92 I HA -0.252 3.922 4.170 0.006 0.000 0.245 92 I C 2.231 178.351 176.117 0.004 0.000 1.102 92 I CA 1.739 63.088 61.300 0.082 0.000 1.385 92 I CB -1.857 36.133 38.000 -0.016 0.000 1.064 92 I HN 0.209 nan 8.210 nan 0.000 0.414 93 T N 0.891 115.263 114.554 -0.304 0.000 2.746 93 T HA -0.167 4.186 4.350 0.006 0.000 0.267 93 T C 1.571 176.195 174.700 -0.127 0.000 1.039 93 T CA 1.571 63.457 62.100 -0.357 0.000 1.142 93 T CB -0.214 68.223 68.868 -0.718 0.000 0.866 93 T HN 0.263 nan 8.240 nan 0.000 0.444 94 D N -0.065 120.271 120.400 -0.108 0.000 2.117 94 D HA -0.065 4.578 4.640 0.006 0.000 0.197 94 D C 1.711 177.984 176.300 -0.045 0.000 0.987 94 D CA 0.866 54.805 54.000 -0.102 0.000 0.829 94 D CB -0.300 40.398 40.800 -0.171 0.000 0.961 94 D HN 0.557 nan 8.370 nan 0.000 0.460 95 W N 1.369 122.677 121.300 0.012 0.000 2.425 95 W HA -0.064 4.602 4.660 0.010 0.000 0.277 95 W C 2.577 179.376 176.519 0.467 0.000 1.231 95 W CA 0.329 57.791 57.345 0.195 0.000 1.248 95 W CB 0.027 29.510 29.460 0.037 0.000 1.117 95 W HN 0.057 nan 8.180 nan 0.000 0.568 96 Q N -0.112 119.980 119.800 0.487 0.000 2.123 96 Q HA -0.169 4.175 4.340 0.006 0.000 0.199 96 Q C 1.888 177.994 176.000 0.175 0.000 0.966 96 Q CA 1.049 56.958 55.803 0.176 0.000 0.845 96 Q CB -0.285 28.381 28.738 -0.119 0.000 0.907 96 Q HN 0.309 nan 8.270 nan 0.000 0.439 97 N N 0.110 118.887 118.700 0.128 0.000 2.058 97 N HA -0.139 4.604 4.740 0.006 0.000 0.191 97 N C 1.953 177.540 175.510 0.128 0.000 1.037 97 N CA 1.222 54.318 53.050 0.076 0.000 0.848 97 N CB -0.551 37.950 38.487 0.024 0.000 1.021 97 N HN 0.040 nan 8.380 nan 0.000 0.422 98 V N 1.276 121.335 119.914 0.241 0.000 2.255 98 V HA -0.232 3.891 4.120 0.006 0.000 0.247 98 V C 2.071 178.414 176.094 0.414 0.000 1.051 98 V CA 1.554 64.070 62.300 0.361 0.000 1.018 98 V CB -0.813 31.326 31.823 0.527 0.000 0.641 98 V HN 0.148 nan 8.190 nan 0.000 0.445 99 F N 0.814 120.976 119.950 0.353 0.000 2.126 99 F HA -0.192 4.339 4.527 0.006 0.000 0.299 99 F C 2.662 178.468 175.800 0.009 0.000 1.096 99 F CA 1.837 59.913 58.000 0.127 0.000 1.255 99 F CB -0.166 38.992 39.000 0.263 0.000 0.997 99 F HN -0.058 nan 8.300 nan 0.000 0.479 100 R N -0.697 119.915 120.500 0.187 0.000 2.090 100 R HA -0.095 4.248 4.340 0.006 0.000 0.228 100 R C 2.078 178.320 176.300 -0.098 0.000 1.110 100 R CA 1.702 57.823 56.100 0.035 0.000 0.973 100 R CB -0.886 29.436 30.300 0.036 0.000 0.869 100 R HN 0.262 nan 8.270 nan 0.000 0.440 101 T N 0.316 114.786 114.554 -0.139 0.000 2.653 101 T HA -0.208 4.146 4.350 0.006 0.000 0.268 101 T C 1.433 175.870 174.700 -0.439 0.000 1.035 101 T CA 1.668 63.568 62.100 -0.333 0.000 1.154 101 T CB -0.324 68.242 68.868 -0.504 0.000 0.862 101 T HN 0.353 nan 8.240 nan 0.000 0.441 102 Y N 0.435 120.623 120.300 -0.188 0.000 2.510 102 Y HA 0.199 4.752 4.550 0.004 0.000 0.273 102 Y C 1.163 176.880 175.900 -0.305 0.000 1.119 102 Y CA -0.335 57.626 58.100 -0.232 0.000 1.286 102 Y CB 0.282 38.604 38.460 -0.231 0.000 1.061 102 Y HN 0.077 nan 8.280 nan 0.000 0.542 103 D N 1.329 121.552 120.400 -0.295 0.000 2.551 103 D HA 0.010 4.654 4.640 0.006 0.000 0.223 103 D C 1.277 177.483 176.300 -0.156 0.000 1.144 103 D CA -0.191 53.632 54.000 -0.295 0.000 1.025 103 D CB 0.268 40.810 40.800 -0.431 0.000 1.085 103 D HN 0.293 nan 8.370 nan 0.000 0.506 104 R N 1.980 122.412 120.500 -0.114 0.000 2.161 104 R HA -0.050 4.294 4.340 0.006 0.000 0.213 104 R C 0.572 176.836 176.300 -0.061 0.000 1.055 104 R CA 0.458 56.506 56.100 -0.087 0.000 0.996 104 R CB -0.431 29.820 30.300 -0.081 0.000 0.901 104 R HN 0.257 nan 8.270 nan 0.000 0.456 105 D N 1.585 121.954 120.400 -0.053 0.000 2.358 105 D HA -0.112 4.531 4.640 0.006 0.000 0.241 105 D C -0.404 175.880 176.300 -0.026 0.000 1.094 105 D CA -0.151 53.829 54.000 -0.034 0.000 0.907 105 D CB -0.744 40.039 40.800 -0.028 0.000 0.893 105 D HN 0.051 nan 8.370 nan 0.000 0.528 106 N N 0.621 119.300 118.700 -0.036 0.000 2.700 106 N HA -0.195 4.549 4.740 0.006 0.000 0.265 106 N C 0.575 176.088 175.510 0.006 0.000 0.975 106 N CA 0.955 53.993 53.050 -0.019 0.000 0.800 106 N CB -1.027 37.450 38.487 -0.016 0.000 0.908 106 N HN 0.488 nan 8.380 nan 0.000 0.551 107 S N -1.798 113.908 115.700 0.011 0.000 2.456 107 S HA 0.298 4.772 4.470 0.006 0.000 0.224 107 S C 1.667 176.303 174.600 0.060 0.000 1.035 107 S CA 0.726 58.947 58.200 0.034 0.000 0.940 107 S CB 0.915 64.132 63.200 0.029 0.000 0.799 107 S HN 0.788 nan 8.310 nan 0.000 0.508 108 G N 0.777 109.635 108.800 0.095 0.000 2.278 108 G HA2 -0.152 3.811 3.960 0.006 0.000 0.210 108 G HA3 -0.152 3.811 3.960 0.006 0.000 0.210 108 G C 0.067 175.138 174.900 0.286 0.000 1.000 108 G CA 0.052 45.251 45.100 0.164 0.000 0.635 108 G HN 0.303 nan 8.290 nan 0.000 0.495 109 M N 0.577 120.287 119.600 0.183 0.000 2.573 109 M HA 0.656 5.139 4.480 0.006 0.000 0.309 109 M C 0.216 176.534 176.300 0.030 0.000 1.202 109 M CA -0.934 54.479 55.300 0.189 0.000 0.975 109 M CB 1.338 33.998 32.600 0.099 0.000 1.600 109 M HN 0.079 nan 8.290 nan 0.000 0.479 110 I N 1.629 122.192 120.570 -0.012 0.000 2.378 110 I HA 0.182 4.356 4.170 0.006 0.000 0.291 110 I C -0.413 175.679 176.117 -0.042 0.000 0.992 110 I CA -0.647 60.547 61.300 -0.177 0.000 1.154 110 I CB 1.778 39.535 38.000 -0.405 0.000 1.315 110 I HN 0.668 nan 8.210 nan 0.000 0.448 111 D N 5.384 125.753 120.400 -0.052 0.000 2.478 111 D HA 0.175 4.819 4.640 0.006 0.000 0.263 111 D C 0.895 177.186 176.300 -0.015 0.000 1.153 111 D CA -0.696 53.293 54.000 -0.019 0.000 1.038 111 D CB 0.882 41.667 40.800 -0.023 0.000 1.120 111 D HN 0.372 nan 8.370 nan 0.000 0.564 112 K N -0.381 120.010 120.400 -0.014 0.000 2.034 112 K HA -0.256 4.068 4.320 0.006 0.000 0.214 112 K C 1.450 178.005 176.600 -0.075 0.000 1.051 112 K CA 1.827 58.099 56.287 -0.024 0.000 0.931 112 K CB -0.175 32.308 32.500 -0.028 0.000 0.715 112 K HN 0.369 nan 8.250 nan 0.000 0.446 113 N N 0.834 119.491 118.700 -0.072 0.000 2.120 113 N HA -0.162 4.581 4.740 0.006 0.000 0.188 113 N C 1.553 177.016 175.510 -0.079 0.000 1.024 113 N CA 1.691 54.689 53.050 -0.086 0.000 0.852 113 N CB -0.210 38.242 38.487 -0.058 0.000 1.003 113 N HN 0.464 nan 8.380 nan 0.000 0.424 114 E N 0.549 120.713 120.200 -0.060 0.000 2.107 114 E HA -0.072 4.282 4.350 0.006 0.000 0.191 114 E C 1.949 178.509 176.600 -0.066 0.000 0.982 114 E CA 0.237 56.605 56.400 -0.053 0.000 0.809 114 E CB -0.112 29.537 29.700 -0.085 0.000 0.756 114 E HN 0.110 nan 8.360 nan 0.000 0.459 115 L N 1.987 123.198 121.223 -0.020 0.000 2.046 115 L HA -0.198 4.145 4.340 0.006 0.000 0.208 115 L C 2.268 179.188 176.870 0.085 0.000 1.077 115 L CA 1.831 56.729 54.840 0.096 0.000 0.747 115 L CB -0.266 41.907 42.059 0.190 0.000 0.896 115 L HN -0.110 nan 8.230 nan 0.000 0.432 116 K N -0.805 119.542 120.400 -0.089 0.000 2.103 116 K HA -0.206 4.118 4.320 0.006 0.000 0.207 116 K C 2.053 178.595 176.600 -0.096 0.000 1.048 116 K CA 1.643 57.769 56.287 -0.268 0.000 0.930 116 K CB -0.202 32.000 32.500 -0.496 0.000 0.716 116 K HN 0.422 nan 8.250 nan 0.000 0.444 117 Q N -0.142 119.590 119.800 -0.113 0.000 2.020 117 Q HA -0.001 4.342 4.340 0.006 0.000 0.198 117 Q C 2.261 177.996 176.000 -0.440 0.000 0.974 117 Q CA 1.661 57.390 55.803 -0.123 0.000 0.829 117 Q CB -0.652 28.105 28.738 0.032 0.000 0.894 117 Q HN 0.433 nan 8.270 nan 0.000 0.433 118 A N 1.102 123.491 122.820 -0.718 0.000 1.883 118 A HA -0.138 4.185 4.320 0.006 0.000 0.217 118 A C 2.225 179.474 177.584 -0.559 0.000 1.186 118 A CA 1.282 52.590 52.037 -1.214 0.000 0.624 118 A CB -0.745 17.963 19.000 -0.486 0.000 0.822 118 A HN 0.318 nan 8.150 nan 0.000 0.444 119 L N -0.892 120.313 121.223 -0.031 0.000 2.240 119 L HA -0.064 4.280 4.340 0.006 0.000 0.211 119 L C 2.783 179.828 176.870 0.292 0.000 1.106 119 L CA 1.114 56.135 54.840 0.302 0.000 0.793 119 L CB -0.390 41.811 42.059 0.236 0.000 0.927 119 L HN 0.493 nan 8.230 nan 0.000 0.446 120 S N 0.484 116.243 115.700 0.097 0.000 2.355 120 S HA -0.110 4.364 4.470 0.006 0.000 0.222 120 S C 2.103 176.728 174.600 0.041 0.000 1.031 120 S CA 1.337 59.591 58.200 0.091 0.000 0.993 120 S CB -0.381 62.844 63.200 0.042 0.000 0.859 120 S HN 0.491 nan 8.310 nan 0.000 0.453 121 G N 0.175 108.923 108.800 -0.087 0.000 2.469 121 G HA2 -0.198 3.765 3.960 0.006 0.000 0.220 121 G HA3 -0.198 3.765 3.960 0.006 0.000 0.220 121 G C 1.153 176.014 174.900 -0.064 0.000 1.136 121 G CA 0.858 45.901 45.100 -0.095 0.000 0.759 121 G HN 0.622 nan 8.290 nan 0.000 0.562 122 F N 0.392 120.411 119.950 0.115 0.000 2.502 122 F HA 0.238 4.767 4.527 0.004 0.000 0.298 122 F C 2.202 178.003 175.800 0.002 0.000 1.111 122 F CA 0.471 58.536 58.000 0.109 0.000 1.445 122 F CB 0.446 39.593 39.000 0.244 0.000 1.081 122 F HN 0.338 nan 8.300 nan 0.000 0.558 123 G N -0.985 107.918 108.800 0.171 0.000 2.168 123 G HA2 -0.260 3.704 3.960 0.006 0.000 0.197 123 G HA3 -0.260 3.704 3.960 0.006 0.000 0.197 123 G C -0.197 174.687 174.900 -0.027 0.000 0.997 123 G CA -0.766 44.353 45.100 0.032 0.000 0.658 123 G HN 0.253 nan 8.290 nan 0.000 0.513 124 Y N 0.006 120.374 120.300 0.114 0.000 2.359 124 Y HA 0.611 5.166 4.550 0.009 0.000 0.330 124 Y C 1.153 177.089 175.900 0.061 0.000 1.143 124 Y CA -0.123 58.022 58.100 0.075 0.000 1.318 124 Y CB 0.877 39.400 38.460 0.104 0.000 1.234 124 Y HN 0.073 nan 8.280 nan 0.000 0.522 125 R N 3.732 124.333 120.500 0.168 0.000 2.396 125 R HA 0.482 4.826 4.340 0.006 0.000 0.292 125 R C -1.816 174.531 176.300 0.078 0.000 1.240 125 R CA -0.019 56.144 56.100 0.104 0.000 1.270 125 R CB -0.058 30.269 30.300 0.045 0.000 1.108 125 R HN 0.656 nan 8.270 nan 0.000 0.573 126 L N 1.205 122.513 121.223 0.142 0.000 2.354 126 L HA 0.544 4.887 4.340 0.006 0.000 0.269 126 L C 0.148 177.145 176.870 0.212 0.000 1.005 126 L CA -1.058 53.843 54.840 0.103 0.000 0.819 126 L CB 2.233 44.332 42.059 0.066 0.000 1.311 126 L HN 0.525 nan 8.230 nan 0.000 0.423 127 S N -0.396 115.386 115.700 0.137 0.000 2.576 127 S HA 0.067 4.540 4.470 0.006 0.000 0.276 127 S C 0.485 175.263 174.600 0.296 0.000 1.339 127 S CA -0.606 57.693 58.200 0.164 0.000 1.039 127 S CB 0.982 64.236 63.200 0.091 0.000 0.902 127 S HN 0.606 nan 8.310 nan 0.000 0.516 128 D N 1.615 122.124 120.400 0.182 0.000 2.104 128 D HA -0.131 4.512 4.640 0.006 0.000 0.194 128 D C 2.042 178.453 176.300 0.185 0.000 0.994 128 D CA 1.422 55.504 54.000 0.137 0.000 0.830 128 D CB -0.328 40.488 40.800 0.026 0.000 0.959 128 D HN 0.597 nan 8.370 nan 0.000 0.452 129 Q N -0.226 119.655 119.800 0.135 0.000 2.135 129 Q HA -0.138 4.206 4.340 0.006 0.000 0.204 129 Q C 2.143 178.212 176.000 0.115 0.000 0.981 129 Q CA 0.532 56.394 55.803 0.099 0.000 0.856 129 Q CB -0.680 28.100 28.738 0.070 0.000 0.902 129 Q HN 0.365 nan 8.270 nan 0.000 0.425 130 F N 1.264 121.225 119.950 0.020 0.000 2.202 130 F HA -0.218 4.312 4.527 0.006 0.000 0.301 130 F C 1.728 177.450 175.800 -0.130 0.000 1.082 130 F CA 1.557 59.511 58.000 -0.077 0.000 1.313 130 F CB -0.218 38.701 39.000 -0.135 0.000 1.024 130 F HN 0.227 nan 8.300 nan 0.000 0.495 131 H N -0.535 118.459 119.070 -0.127 0.000 2.518 131 H HA -0.114 4.445 4.556 0.005 0.000 0.289 131 H C 1.792 176.970 175.328 -0.250 0.000 1.051 131 H CA 1.298 57.221 56.048 -0.209 0.000 1.280 131 H CB -0.546 29.173 29.762 -0.071 0.000 1.380 131 H HN 0.254 nan 8.280 nan 0.000 0.566 132 D N 0.189 120.520 120.400 -0.114 0.000 2.097 132 D HA -0.116 4.528 4.640 0.006 0.000 0.195 132 D C 2.107 178.249 176.300 -0.263 0.000 0.989 132 D CA 0.952 54.867 54.000 -0.141 0.000 0.827 132 D CB -0.228 40.517 40.800 -0.091 0.000 0.966 132 D HN 0.353 nan 8.370 nan 0.000 0.456 133 I N 0.503 120.826 120.570 -0.411 0.000 2.179 133 I HA -0.231 3.942 4.170 0.006 0.000 0.242 133 I C 2.457 178.178 176.117 -0.661 0.000 1.088 133 I CA 0.660 61.651 61.300 -0.515 0.000 1.357 133 I CB -0.181 37.441 38.000 -0.630 0.000 1.051 133 I HN -0.006 nan 8.210 nan 0.000 0.409 134 L N 0.248 120.963 121.223 -0.847 0.000 2.012 134 L HA -0.255 4.089 4.340 0.006 0.000 0.210 134 L C 2.578 178.994 176.870 -0.758 0.000 1.073 134 L CA 1.696 55.957 54.840 -0.966 0.000 0.748 134 L CB -0.508 41.116 42.059 -0.725 0.000 0.891 134 L HN 0.245 nan 8.230 nan 0.000 0.431 135 I N -0.588 119.762 120.570 -0.367 0.000 2.179 135 I HA -0.300 3.874 4.170 0.006 0.000 0.242 135 I C 2.787 178.800 176.117 -0.174 0.000 1.088 135 I CA 1.124 62.322 61.300 -0.170 0.000 1.357 135 I CB -0.234 37.720 38.000 -0.076 0.000 1.051 135 I HN 0.163 nan 8.210 nan 0.000 0.409 136 R N 0.866 121.239 120.500 -0.212 0.000 2.105 136 R HA -0.219 4.125 4.340 0.006 0.000 0.239 136 R C 2.086 178.282 176.300 -0.173 0.000 1.135 136 R CA 1.586 57.588 56.100 -0.164 0.000 0.967 136 R CB -0.001 30.202 30.300 -0.162 0.000 0.861 136 R HN 0.048 nan 8.270 nan 0.000 0.442 137 K N -1.261 118.949 120.400 -0.316 0.000 2.186 137 K HA 0.087 4.411 4.320 0.006 0.000 0.202 137 K C 1.190 177.779 176.600 -0.018 0.000 1.052 137 K CA 1.100 57.227 56.287 -0.266 0.000 0.965 137 K CB 0.217 32.429 32.500 -0.481 0.000 0.746 137 K HN 0.192 nan 8.250 nan 0.000 0.457 138 F N -0.570 119.327 119.950 -0.088 0.000 2.656 138 F HA 0.109 4.640 4.527 0.006 0.000 0.291 138 F C 0.396 176.159 175.800 -0.061 0.000 1.122 138 F CA -0.659 57.293 58.000 -0.080 0.000 1.427 138 F CB 0.400 39.353 39.000 -0.079 0.000 1.125 138 F HN -0.085 nan 8.300 nan 0.000 0.583 139 D N 1.048 121.522 120.400 0.122 0.000 2.422 139 D HA 0.109 4.753 4.640 0.006 0.000 0.227 139 D C 1.125 177.443 176.300 0.030 0.000 1.190 139 D CA -0.055 53.986 54.000 0.068 0.000 0.905 139 D CB 0.543 41.373 40.800 0.049 0.000 1.034 139 D HN 0.060 nan 8.370 nan 0.000 0.507 140 R N 1.834 122.344 120.500 0.015 0.000 2.148 140 R HA -0.095 4.249 4.340 0.006 0.000 0.227 140 R C 1.532 177.835 176.300 0.004 0.000 1.103 140 R CA 0.805 56.905 56.100 0.000 0.000 0.983 140 R CB 0.100 30.387 30.300 -0.021 0.000 0.874 140 R HN 0.517 nan 8.270 nan 0.000 0.451 141 Q N -0.179 119.627 119.800 0.010 0.000 2.291 141 Q HA -0.024 4.319 4.340 0.006 0.000 0.205 141 Q C 0.963 176.974 176.000 0.019 0.000 0.970 141 Q CA 1.112 56.926 55.803 0.019 0.000 0.876 141 Q CB -0.121 28.634 28.738 0.028 0.000 0.935 141 Q HN 0.523 nan 8.270 nan 0.000 0.455 142 G N 2.325 111.133 108.800 0.014 0.000 2.359 142 G HA2 -0.302 3.662 3.960 0.006 0.000 0.298 142 G HA3 -0.302 3.662 3.960 0.006 0.000 0.298 142 G C 0.083 174.990 174.900 0.013 0.000 1.030 142 G CA 0.641 45.746 45.100 0.009 0.000 1.149 142 G HN 0.504 nan 8.290 nan 0.000 0.512 143 R N -0.257 120.253 120.500 0.017 0.000 2.569 143 R HA 0.502 4.845 4.340 0.006 0.000 0.429 143 R C 1.312 177.622 176.300 0.017 0.000 0.994 143 R CA 0.047 56.159 56.100 0.019 0.000 1.089 143 R CB 0.058 30.375 30.300 0.029 0.000 1.420 143 R HN 1.534 nan 8.270 nan 0.000 0.615 144 G N 0.756 109.561 108.800 0.008 0.000 2.186 144 G HA2 -0.356 3.608 3.960 0.006 0.000 0.266 144 G HA3 -0.356 3.608 3.960 0.006 0.000 0.266 144 G C -0.132 174.776 174.900 0.013 0.000 0.982 144 G CA 0.916 46.017 45.100 0.002 0.000 0.670 144 G HN 0.504 nan 8.290 nan 0.000 0.533 145 Q N -1.274 118.544 119.800 0.030 0.000 2.456 145 Q HA 0.698 5.042 4.340 0.006 0.000 0.283 145 Q C -0.558 175.491 176.000 0.080 0.000 1.084 145 Q CA -0.982 54.850 55.803 0.048 0.000 0.801 145 Q CB 2.065 30.830 28.738 0.046 0.000 1.434 145 Q HN 0.308 nan 8.270 nan 0.000 0.419 146 I N 1.292 121.935 120.570 0.121 0.000 2.362 146 I HA 0.537 4.711 4.170 0.006 0.000 0.289 146 I C -0.032 176.234 176.117 0.249 0.000 0.994 146 I CA -0.720 60.691 61.300 0.185 0.000 1.158 146 I CB 1.601 39.769 38.000 0.280 0.000 1.315 146 I HN 0.581 nan 8.210 nan 0.000 0.451 147 A N 4.818 127.735 122.820 0.162 0.000 2.313 147 A HA 0.229 4.552 4.320 0.006 0.000 0.261 147 A C 0.763 178.367 177.584 0.034 0.000 1.090 147 A CA -0.168 51.935 52.037 0.109 0.000 0.807 147 A CB 0.112 19.099 19.000 -0.021 0.000 1.055 147 A HN 0.775 nan 8.150 nan 0.000 0.492 148 F N 1.142 120.787 119.950 -0.507 0.000 2.120 148 F HA -0.276 4.254 4.527 0.005 0.000 0.300 148 F C 1.982 177.549 175.800 -0.388 0.000 1.095 148 F CA 2.803 60.339 58.000 -0.774 0.000 1.249 148 F CB -0.126 38.340 39.000 -0.890 0.000 0.995 148 F HN 0.724 nan 8.300 nan 0.000 0.480 149 D N -0.747 119.234 120.400 -0.698 0.000 2.103 149 D HA -0.178 4.465 4.640 0.006 0.000 0.199 149 D C 1.631 177.545 176.300 -0.644 0.000 0.978 149 D CA 1.476 54.813 54.000 -1.105 0.000 0.829 149 D CB -1.255 38.475 40.800 -1.784 0.000 0.981 149 D HN 0.232 nan 8.370 nan 0.000 0.464 150 D N -0.303 119.855 120.400 -0.403 0.000 2.182 150 D HA -0.137 4.507 4.640 0.006 0.000 0.201 150 D C 1.659 177.815 176.300 -0.241 0.000 0.986 150 D CA 0.537 54.389 54.000 -0.247 0.000 0.847 150 D CB -0.564 40.186 40.800 -0.084 0.000 0.942 150 D HN 0.244 nan 8.370 nan 0.000 0.467 151 F N 1.072 120.835 119.950 -0.312 0.000 2.163 151 F HA -0.040 4.490 4.527 0.005 0.000 0.297 151 F C 2.054 177.536 175.800 -0.530 0.000 1.094 151 F CA 0.874 58.734 58.000 -0.232 0.000 1.290 151 F CB -0.219 38.847 39.000 0.110 0.000 1.017 151 F HN -0.141 nan 8.300 nan 0.000 0.483 152 I N 0.004 120.071 120.570 -0.839 0.000 2.163 152 I HA -0.312 3.862 4.170 0.006 0.000 0.243 152 I C 2.508 178.086 176.117 -0.898 0.000 1.085 152 I CA 1.199 61.725 61.300 -1.291 0.000 1.347 152 I CB -0.725 36.554 38.000 -1.201 0.000 1.044 152 I HN 0.184 nan 8.210 nan 0.000 0.408 153 Q N 0.901 120.308 119.800 -0.656 0.000 2.084 153 Q HA -0.156 4.188 4.340 0.006 0.000 0.202 153 Q C 2.311 177.889 176.000 -0.704 0.000 0.978 153 Q CA 1.989 57.474 55.803 -0.531 0.000 0.844 153 Q CB -0.753 27.741 28.738 -0.407 0.000 0.898 153 Q HN 0.618 nan 8.270 nan 0.000 0.426 154 G N 0.087 108.259 108.800 -1.046 0.000 2.459 154 G HA2 -0.283 3.681 3.960 0.006 0.000 0.217 154 G HA3 -0.283 3.681 3.960 0.006 0.000 0.217 154 G C 1.764 176.103 174.900 -0.935 0.000 1.183 154 G CA 1.186 45.212 45.100 -1.789 0.000 0.776 154 G HN 0.440 nan 8.290 nan 0.000 0.552 155 C N 0.252 119.099 119.300 -0.755 0.000 2.429 155 C HA 0.029 4.493 4.460 0.006 0.000 0.277 155 C C 2.835 177.660 174.990 -0.274 0.000 1.262 155 C CA 0.490 59.229 59.018 -0.465 0.000 1.733 155 C CB -1.070 26.386 27.740 -0.473 0.000 2.010 155 C HN 0.475 nan 8.230 nan 0.000 0.483 156 I N 0.522 120.911 120.570 -0.301 0.000 2.163 156 I HA -0.210 3.964 4.170 0.006 0.000 0.243 156 I C 2.464 178.506 176.117 -0.126 0.000 1.085 156 I CA 1.554 62.767 61.300 -0.145 0.000 1.347 156 I CB -0.469 37.447 38.000 -0.140 0.000 1.044 156 I HN 0.145 nan 8.210 nan 0.000 0.408 157 V N 0.784 120.577 119.914 -0.201 0.000 2.392 157 V HA -0.291 3.832 4.120 0.006 0.000 0.249 157 V C 2.326 178.398 176.094 -0.035 0.000 1.059 157 V CA 1.726 63.957 62.300 -0.115 0.000 1.051 157 V CB -0.450 31.292 31.823 -0.136 0.000 0.658 157 V HN 0.368 nan 8.190 nan 0.000 0.455 158 L N -0.945 120.246 121.223 -0.053 0.000 2.027 158 L HA -0.155 4.188 4.340 0.006 0.000 0.206 158 L C 2.779 179.715 176.870 0.111 0.000 1.074 158 L CA 1.279 56.134 54.840 0.024 0.000 0.745 158 L CB -0.552 41.452 42.059 -0.092 0.000 0.898 158 L HN 0.282 nan 8.230 nan 0.000 0.433 159 Q N -0.166 119.687 119.800 0.089 0.000 2.096 159 Q HA -0.296 4.048 4.340 0.006 0.000 0.208 159 Q C 2.320 178.359 176.000 0.066 0.000 0.993 159 Q CA 1.847 57.701 55.803 0.086 0.000 0.862 159 Q CB -0.242 28.519 28.738 0.039 0.000 0.915 159 Q HN 0.296 nan 8.270 nan 0.000 0.416 160 R N 0.376 120.900 120.500 0.041 0.000 2.062 160 R HA -0.042 4.302 4.340 0.006 0.000 0.231 160 R C 2.420 178.758 176.300 0.064 0.000 1.136 160 R CA 1.076 57.199 56.100 0.039 0.000 0.948 160 R CB -0.536 29.774 30.300 0.016 0.000 0.845 160 R HN 0.231 nan 8.270 nan 0.000 0.430 161 L N -0.378 120.885 121.223 0.067 0.000 2.079 161 L HA -0.178 4.166 4.340 0.006 0.000 0.210 161 L C 2.115 179.059 176.870 0.123 0.000 1.081 161 L CA 1.818 56.707 54.840 0.083 0.000 0.752 161 L CB -0.751 41.347 42.059 0.066 0.000 0.896 161 L HN 0.317 nan 8.230 nan 0.000 0.433 162 T N -1.178 113.449 114.554 0.122 0.000 2.770 162 T HA -0.141 4.213 4.350 0.006 0.000 0.263 162 T C 1.448 176.246 174.700 0.164 0.000 1.039 162 T CA 1.244 63.426 62.100 0.138 0.000 1.142 162 T CB -0.248 68.688 68.868 0.113 0.000 0.868 162 T HN 0.288 nan 8.240 nan 0.000 0.435 163 D N 1.210 121.678 120.400 0.113 0.000 2.133 163 D HA -0.097 4.547 4.640 0.006 0.000 0.192 163 D C 2.030 178.409 176.300 0.133 0.000 1.001 163 D CA 1.014 55.074 54.000 0.099 0.000 0.844 163 D CB -0.453 40.385 40.800 0.064 0.000 0.944 163 D HN 0.358 nan 8.370 nan 0.000 0.447 164 I N -0.085 120.575 120.570 0.150 0.000 2.113 164 I HA -0.251 3.923 4.170 0.006 0.000 0.238 164 I C 2.275 178.545 176.117 0.256 0.000 1.070 164 I CA 0.690 62.100 61.300 0.183 0.000 1.332 164 I CB -0.283 37.796 38.000 0.132 0.000 1.044 164 I HN -0.103 nan 8.210 nan 0.000 0.402 165 F N 1.784 121.788 119.950 0.089 0.000 2.063 165 F HA -0.352 4.178 4.527 0.005 0.000 0.298 165 F C 2.757 178.637 175.800 0.133 0.000 1.109 165 F CA 2.045 60.095 58.000 0.085 0.000 1.212 165 F CB -0.358 38.658 39.000 0.027 0.000 0.973 165 F HN -0.138 nan 8.300 nan 0.000 0.480 166 R N 0.116 120.778 120.500 0.269 0.000 2.117 166 R HA -0.202 4.142 4.340 0.006 0.000 0.243 166 R C 2.367 178.693 176.300 0.043 0.000 1.143 166 R CA 1.840 58.026 56.100 0.144 0.000 0.968 166 R CB -0.217 30.171 30.300 0.146 0.000 0.863 166 R HN 0.323 nan 8.270 nan 0.000 0.444 167 R N -1.549 118.993 120.500 0.070 0.000 2.152 167 R HA -0.161 4.183 4.340 0.006 0.000 0.232 167 R C 1.478 177.687 176.300 -0.152 0.000 1.117 167 R CA 1.526 57.611 56.100 -0.026 0.000 0.981 167 R CB -0.103 30.191 30.300 -0.010 0.000 0.870 167 R HN 0.372 nan 8.270 nan 0.000 0.451 168 Y N -0.571 119.639 120.300 -0.151 0.000 2.509 168 Y HA 0.040 4.593 4.550 0.006 0.000 0.270 168 Y C 0.656 176.409 175.900 -0.245 0.000 1.103 168 Y CA -0.158 57.830 58.100 -0.186 0.000 1.278 168 Y CB 0.447 38.784 38.460 -0.205 0.000 1.087 168 Y HN -0.099 nan 8.280 nan 0.000 0.542 169 D N 0.482 120.757 120.400 -0.209 0.000 2.558 169 D HA 0.006 4.649 4.640 0.006 0.000 0.221 169 D C 1.161 177.427 176.300 -0.058 0.000 1.143 169 D CA 0.272 54.159 54.000 -0.188 0.000 1.010 169 D CB 0.281 40.914 40.800 -0.278 0.000 1.068 169 D HN 0.316 nan 8.370 nan 0.000 0.511 170 T N -0.680 113.848 114.554 -0.043 0.000 2.915 170 T HA -0.199 4.155 4.350 0.006 0.000 0.269 170 T C 1.127 175.825 174.700 -0.004 0.000 1.071 170 T CA 0.991 63.072 62.100 -0.031 0.000 1.132 170 T CB -0.073 68.769 68.868 -0.043 0.000 0.878 170 T HN 0.340 nan 8.240 nan 0.000 0.479 171 D N 0.411 120.820 120.400 0.016 0.000 2.340 171 D HA 0.064 4.707 4.640 0.006 0.000 0.217 171 D C 0.471 176.802 176.300 0.052 0.000 1.081 171 D CA -0.246 53.772 54.000 0.030 0.000 0.842 171 D CB -0.648 40.171 40.800 0.032 0.000 0.934 171 D HN 0.481 nan 8.370 nan 0.000 0.511 172 Q N 0.214 120.051 119.800 0.063 0.000 2.460 172 Q HA -0.180 4.163 4.340 0.006 0.000 0.311 172 Q C -0.926 175.145 176.000 0.120 0.000 1.396 172 Q CA 0.976 56.832 55.803 0.088 0.000 0.838 172 Q CB -1.396 27.379 28.738 0.063 0.000 1.140 172 Q HN 0.623 nan 8.270 nan 0.000 0.415 173 D N -2.183 118.320 120.400 0.172 0.000 2.571 173 D HA 0.310 4.954 4.640 0.006 0.000 0.239 173 D C 0.876 177.374 176.300 0.330 0.000 1.267 173 D CA 0.214 54.351 54.000 0.229 0.000 0.823 173 D CB 0.277 41.212 40.800 0.225 0.000 1.056 173 D HN 0.383 nan 8.370 nan 0.000 0.494 174 G N -0.077 108.890 108.800 0.279 0.000 2.249 174 G HA2 -0.260 3.703 3.960 0.006 0.000 0.273 174 G HA3 -0.260 3.703 3.960 0.006 0.000 0.273 174 G C -0.633 174.304 174.900 0.062 0.000 1.036 174 G CA 0.173 45.401 45.100 0.214 0.000 0.824 174 G HN 0.307 nan 8.290 nan 0.000 0.504 175 W N -0.854 120.608 121.300 0.270 0.000 3.127 175 W HA 0.701 5.364 4.660 0.005 0.000 0.330 175 W C 0.116 176.655 176.519 0.032 0.000 1.187 175 W CA -1.126 56.331 57.345 0.186 0.000 1.198 175 W CB 1.309 30.825 29.460 0.092 0.000 1.408 175 W HN 0.438 nan 8.180 nan 0.000 0.529 176 I N 0.710 121.435 120.570 0.258 0.000 2.619 176 I HA 0.571 4.744 4.170 0.006 0.000 0.292 176 I C -0.989 175.216 176.117 0.146 0.000 1.100 176 I CA -1.303 60.040 61.300 0.071 0.000 1.043 176 I CB 2.072 39.983 38.000 -0.149 0.000 1.239 176 I HN 0.543 nan 8.210 nan 0.000 0.420 177 Q N 6.009 125.876 119.800 0.111 0.000 2.325 177 Q HA 0.741 5.084 4.340 0.006 0.000 0.262 177 Q C -1.207 174.847 176.000 0.090 0.000 0.968 177 Q CA -0.713 55.147 55.803 0.095 0.000 0.877 177 Q CB 2.242 31.024 28.738 0.073 0.000 1.253 177 Q HN 0.752 nan 8.270 nan 0.000 0.448 178 V N 0.067 120.029 119.914 0.081 0.000 2.962 178 V HA 0.801 4.925 4.120 0.006 0.000 0.313 178 V C -0.000 176.149 176.094 0.092 0.000 1.099 178 V CA -0.441 61.917 62.300 0.097 0.000 0.971 178 V CB 1.536 33.398 31.823 0.066 0.000 1.028 178 V HN 0.969 nan 8.190 nan 0.000 0.430 179 S N 2.188 117.957 115.700 0.116 0.000 2.655 179 S HA 0.334 4.807 4.470 0.006 0.000 0.265 179 S C 0.837 175.550 174.600 0.189 0.000 1.240 179 S CA 0.335 58.615 58.200 0.133 0.000 0.986 179 S CB 0.455 63.732 63.200 0.129 0.000 0.985 179 S HN 1.210 nan 8.310 nan 0.000 0.562 180 Y N 0.588 120.936 120.300 0.080 0.000 2.165 180 Y HA -0.140 4.414 4.550 0.006 0.000 0.286 180 Y C 2.470 178.489 175.900 0.198 0.000 1.155 180 Y CA 2.365 60.545 58.100 0.133 0.000 1.164 180 Y CB -0.531 37.984 38.460 0.092 0.000 0.978 180 Y HN 0.939 nan 8.280 nan 0.000 0.513 181 E N -0.399 119.814 120.200 0.021 0.000 2.107 181 E HA -0.225 4.128 4.350 0.006 0.000 0.191 181 E C 2.082 178.673 176.600 -0.015 0.000 0.982 181 E CA 1.221 57.572 56.400 -0.081 0.000 0.809 181 E CB -0.060 29.656 29.700 0.027 0.000 0.756 181 E HN 0.770 nan 8.360 nan 0.000 0.459 182 Q N -0.542 119.302 119.800 0.074 0.000 2.224 182 Q HA -0.210 4.134 4.340 0.006 0.000 0.203 182 Q C 1.959 177.966 176.000 0.013 0.000 0.970 182 Q CA 1.279 57.156 55.803 0.123 0.000 0.865 182 Q CB -0.514 28.373 28.738 0.248 0.000 0.922 182 Q HN 0.401 nan 8.270 nan 0.000 0.445 183 Y N 2.178 122.398 120.300 -0.133 0.000 2.133 183 Y HA -0.167 4.386 4.550 0.006 0.000 0.287 183 Y C 1.885 177.651 175.900 -0.223 0.000 1.134 183 Y CA 1.298 59.283 58.100 -0.192 0.000 1.133 183 Y CB -0.383 38.008 38.460 -0.116 0.000 0.987 183 Y HN -0.032 nan 8.280 nan 0.000 0.502 184 L N 0.260 121.187 121.223 -0.492 0.000 2.013 184 L HA -0.266 4.077 4.340 0.006 0.000 0.212 184 L C 2.806 179.520 176.870 -0.260 0.000 1.073 184 L CA 2.037 56.537 54.840 -0.567 0.000 0.753 184 L CB -1.010 40.838 42.059 -0.351 0.000 0.890 184 L HN 0.476 nan 8.230 nan 0.000 0.432 185 S N -1.003 114.660 115.700 -0.061 0.000 2.453 185 S HA -0.195 4.279 4.470 0.006 0.000 0.231 185 S C 1.938 176.554 174.600 0.027 0.000 1.005 185 S CA 0.826 59.075 58.200 0.081 0.000 0.949 185 S CB -0.221 63.039 63.200 0.100 0.000 0.774 185 S HN 0.373 nan 8.310 nan 0.000 0.510 186 M N 1.019 120.540 119.600 -0.132 0.000 2.081 186 M HA 0.005 4.489 4.480 0.006 0.000 0.261 186 M C 2.019 178.201 176.300 -0.197 0.000 1.075 186 M CA 1.536 56.714 55.300 -0.204 0.000 1.133 186 M CB -0.321 31.997 32.600 -0.469 0.000 1.330 186 M HN 0.275 nan 8.290 nan 0.000 0.414 187 V N 0.450 120.138 119.914 -0.376 0.000 2.392 187 V HA -0.306 3.818 4.120 0.006 0.000 0.249 187 V C 2.036 177.939 176.094 -0.320 0.000 1.059 187 V CA 1.996 64.043 62.300 -0.422 0.000 1.051 187 V CB -0.881 30.508 31.823 -0.724 0.000 0.658 187 V HN 0.462 nan 8.190 nan 0.000 0.455 188 F N 0.767 120.622 119.950 -0.158 0.000 2.325 188 F HA -0.107 4.423 4.527 0.006 0.000 0.299 188 F C 2.502 178.267 175.800 -0.058 0.000 1.090 188 F CA 0.961 58.901 58.000 -0.099 0.000 1.392 188 F CB -0.238 38.703 39.000 -0.098 0.000 1.053 188 F HN 0.276 nan 8.300 nan 0.000 0.521 189 S N -0.177 115.594 115.700 0.118 0.000 2.607 189 S HA 0.003 4.477 4.470 0.006 0.000 0.224 189 S C 1.494 176.128 174.600 0.055 0.000 0.969 189 S CA 0.214 58.465 58.200 0.086 0.000 0.927 189 S CB -0.847 62.410 63.200 0.094 0.000 0.772 189 S HN 0.356 nan 8.310 nan 0.000 0.533 190 I N 0.761 121.350 120.570 0.033 0.000 2.130 190 I HA -0.027 4.147 4.170 0.006 0.000 0.232 190 I C 1.543 177.675 176.117 0.026 0.000 1.064 190 I CA 0.289 61.600 61.300 0.018 0.000 1.338 190 I CB -0.682 37.311 38.000 -0.012 0.000 1.084 190 I HN 0.152 nan 8.210 nan 0.000 0.404 191 V N 0.000 119.935 119.914 0.035 0.000 2.409 191 V HA 0.000 4.124 4.120 0.006 0.000 0.244 191 V CA 0.000 62.323 62.300 0.039 0.000 1.235 191 V CB 0.000 31.854 31.823 0.051 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556