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 3kwv_1_F DATA FIRST_RESID 29 DATA SEQUENCE NKTQEEHLKE IMKHIVKIEV KGEEAVKKEA AEKLLEKVPS DVLEMYKAIG DATA SEQUENCE GKIYIVDGDI TKHISLEALS EDKKKIKDIY GKDALLHEHY VYAKEGYEPV DATA SEQUENCE LVIQSSEDYV ENTEKALNVY YEIGKILSRD ILSKINQPYQ KFLDVLNTIK DATA SEQUENCE NASDSDGQDL LFTNQLKEHP TDFSVEFLEQ NSNEVQEVFA KAFAYYIEPQ DATA SEQUENCE HRDVLQLYAP EAFNYMDKFN EQ 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 29 N HA 0.000 nan 4.740 nan 0.000 0.220 29 N C 0.000 175.506 175.510 -0.007 0.000 1.280 29 N CA 0.000 53.061 53.050 0.018 0.000 0.885 29 N CB 0.000 38.501 38.487 0.023 0.000 1.341 30 K N 1.129 121.496 120.400 -0.055 0.000 2.472 30 K HA 0.036 4.359 4.320 0.004 0.000 0.280 30 K C 0.734 177.246 176.600 -0.146 0.000 1.028 30 K CA 0.182 56.327 56.287 -0.237 0.000 1.045 30 K CB 0.318 32.420 32.500 -0.662 0.000 0.902 30 K HN 0.506 nan 8.250 nan 0.000 0.478 31 T N 1.212 115.708 114.554 -0.097 0.000 2.680 31 T HA -0.066 4.286 4.350 0.004 0.000 0.314 31 T C 1.524 176.267 174.700 0.071 0.000 1.045 31 T CA 0.142 62.243 62.100 0.003 0.000 1.025 31 T CB 0.643 69.506 68.868 -0.008 0.000 1.000 31 T HN 0.614 nan 8.240 nan 0.000 0.535 32 Q N 0.238 120.112 119.800 0.124 0.000 2.084 32 Q HA -0.134 4.209 4.340 0.004 0.000 0.202 32 Q C 2.122 178.189 176.000 0.112 0.000 0.978 32 Q CA 1.871 57.774 55.803 0.168 0.000 0.844 32 Q CB -0.151 28.642 28.738 0.091 0.000 0.898 32 Q HN 0.853 nan 8.270 nan 0.000 0.426 33 E N 0.433 120.662 120.200 0.049 0.000 2.058 33 E HA -0.263 4.089 4.350 0.004 0.000 0.194 33 E C 1.645 178.249 176.600 0.008 0.000 0.997 33 E CA 1.556 57.971 56.400 0.026 0.000 0.801 33 E CB -0.017 29.688 29.700 0.008 0.000 0.746 33 E HN 0.454 nan 8.360 nan 0.000 0.450 34 E N -0.661 119.513 120.200 -0.043 0.000 2.085 34 E HA -0.221 4.132 4.350 0.004 0.000 0.194 34 E C 2.060 178.603 176.600 -0.094 0.000 0.994 34 E CA 1.614 57.952 56.400 -0.102 0.000 0.801 34 E CB -0.244 29.345 29.700 -0.186 0.000 0.743 34 E HN 0.503 nan 8.360 nan 0.000 0.453 35 H N -0.097 118.981 119.070 0.013 0.000 2.387 35 H HA -0.132 4.426 4.556 0.004 0.000 0.299 35 H C 2.049 177.392 175.328 0.024 0.000 1.090 35 H CA 1.145 57.204 56.048 0.020 0.000 1.332 35 H CB 0.003 29.774 29.762 0.015 0.000 1.386 35 H HN 0.068 nan 8.280 nan 0.000 0.516 36 L N 1.513 122.816 121.223 0.134 0.000 2.012 36 L HA -0.187 4.155 4.340 0.004 0.000 0.210 36 L C 1.714 178.619 176.870 0.059 0.000 1.073 36 L CA 1.815 56.705 54.840 0.082 0.000 0.748 36 L CB -0.381 41.711 42.059 0.056 0.000 0.891 36 L HN 0.076 nan 8.230 nan 0.000 0.431 37 K N -0.416 120.006 120.400 0.036 0.000 2.103 37 K HA -0.192 4.131 4.320 0.004 0.000 0.207 37 K C 1.930 178.543 176.600 0.022 0.000 1.048 37 K CA 1.817 58.114 56.287 0.016 0.000 0.930 37 K CB -0.233 32.264 32.500 -0.004 0.000 0.716 37 K HN 0.535 nan 8.250 nan 0.000 0.444 38 E N 0.775 121.003 120.200 0.046 0.000 2.023 38 E HA -0.223 4.130 4.350 0.004 0.000 0.196 38 E C 2.082 178.772 176.600 0.150 0.000 1.003 38 E CA 1.237 57.684 56.400 0.077 0.000 0.809 38 E CB -0.194 29.582 29.700 0.127 0.000 0.755 38 E HN 0.155 nan 8.360 nan 0.000 0.449 39 I N 1.656 122.328 120.570 0.169 0.000 2.252 39 I HA -0.244 3.928 4.170 0.004 0.000 0.245 39 I C 2.410 178.609 176.117 0.137 0.000 1.102 39 I CA 1.304 62.717 61.300 0.189 0.000 1.385 39 I CB -0.285 37.780 38.000 0.108 0.000 1.064 39 I HN 0.183 nan 8.210 nan 0.000 0.414 40 M N -0.358 119.288 119.600 0.077 0.000 2.108 40 M HA -0.239 4.243 4.480 0.004 0.000 0.261 40 M C 2.288 178.604 176.300 0.027 0.000 1.066 40 M CA 2.217 57.545 55.300 0.046 0.000 1.107 40 M CB -0.965 31.652 32.600 0.028 0.000 1.356 40 M HN 0.097 nan 8.290 nan 0.000 0.406 41 K N -0.453 119.942 120.400 -0.010 0.000 2.152 41 K HA -0.206 4.116 4.320 0.004 0.000 0.206 41 K C 1.547 178.081 176.600 -0.111 0.000 1.048 41 K CA 2.129 58.365 56.287 -0.085 0.000 0.933 41 K CB -0.218 32.189 32.500 -0.156 0.000 0.721 41 K HN 0.614 nan 8.250 nan 0.000 0.447 42 H N -0.672 118.405 119.070 0.011 0.000 2.403 42 H HA 0.080 4.639 4.556 0.004 0.000 0.298 42 H C 1.786 177.118 175.328 0.008 0.000 1.059 42 H CA 1.486 57.540 56.048 0.010 0.000 1.363 42 H CB 0.324 30.093 29.762 0.011 0.000 1.410 42 H HN 0.125 nan 8.280 nan 0.000 0.528 43 I N -0.455 120.192 120.570 0.128 0.000 2.731 43 I HA -0.021 4.151 4.170 0.004 0.000 0.260 43 I C 0.318 176.462 176.117 0.044 0.000 1.138 43 I CA 0.108 61.453 61.300 0.075 0.000 1.461 43 I CB 0.701 38.737 38.000 0.061 0.000 1.128 43 I HN -0.005 nan 8.210 nan 0.000 0.438 44 V N 3.665 123.598 119.914 0.033 0.000 2.406 44 V HA 0.255 4.377 4.120 0.004 0.000 0.272 44 V C -0.236 175.866 176.094 0.013 0.000 1.043 44 V CA -0.206 62.105 62.300 0.019 0.000 0.915 44 V CB 0.765 32.596 31.823 0.014 0.000 0.988 44 V HN 0.058 nan 8.190 nan 0.000 0.466 45 K N 5.642 126.049 120.400 0.012 0.000 2.295 45 K HA 0.639 4.961 4.320 0.004 0.000 0.239 45 K C -0.062 176.542 176.600 0.007 0.000 0.991 45 K CA -0.519 55.773 56.287 0.009 0.000 0.845 45 K CB 2.429 34.937 32.500 0.012 0.000 1.197 45 K HN 0.585 nan 8.250 nan 0.000 0.441 46 I N -0.202 120.371 120.570 0.005 0.000 4.305 46 I HA 0.119 4.292 4.170 0.004 0.000 0.258 46 I C 0.026 176.146 176.117 0.005 0.000 0.792 46 I CA -0.478 60.825 61.300 0.005 0.000 2.590 46 I CB -0.110 37.892 38.000 0.003 0.000 1.507 46 I HN 0.392 nan 8.210 nan 0.000 0.504 47 E N 2.492 122.695 120.200 0.005 0.000 2.465 47 E HA 0.165 4.518 4.350 0.004 0.000 0.260 47 E C -1.187 175.417 176.600 0.007 0.000 0.980 47 E CA 0.123 56.527 56.400 0.006 0.000 0.927 47 E CB 1.058 30.761 29.700 0.005 0.000 0.934 47 E HN 0.070 nan 8.360 nan 0.000 0.459 48 V N 4.192 124.110 119.914 0.008 0.000 2.588 48 V HA 0.094 4.216 4.120 0.004 0.000 0.304 48 V C 0.656 176.756 176.094 0.010 0.000 1.042 48 V CA -0.708 61.597 62.300 0.010 0.000 0.877 48 V CB 1.777 33.606 31.823 0.010 0.000 0.996 48 V HN 0.664 nan 8.190 nan 0.000 0.425 49 K N 2.873 123.280 120.400 0.012 0.000 2.432 49 K HA 0.325 4.647 4.320 0.004 0.000 0.196 49 K C 0.894 177.502 176.600 0.014 0.000 1.038 49 K CA 0.681 56.975 56.287 0.013 0.000 0.986 49 K CB 0.128 32.637 32.500 0.014 0.000 0.782 49 K HN 1.089 nan 8.250 nan 0.000 0.485 50 G N 1.958 110.766 108.800 0.014 0.000 2.721 50 G HA2 -0.243 3.720 3.960 0.004 0.000 0.686 50 G HA3 -0.243 3.720 3.960 0.004 0.000 0.686 50 G C 0.276 175.186 174.900 0.017 0.000 1.236 50 G CA -0.117 44.991 45.100 0.014 0.000 0.786 50 G HN 0.245 nan 8.290 nan 0.000 0.616 51 E N 0.555 120.764 120.200 0.016 0.000 2.103 51 E HA -0.326 4.026 4.350 0.004 0.000 0.229 51 E C 2.073 178.687 176.600 0.024 0.000 1.061 51 E CA 2.651 59.062 56.400 0.018 0.000 0.916 51 E CB -0.192 29.517 29.700 0.016 0.000 0.806 51 E HN 0.781 nan 8.360 nan 0.000 0.489 52 E N 0.183 120.398 120.200 0.025 0.000 2.086 52 E HA -0.308 4.045 4.350 0.004 0.000 0.205 52 E C 2.100 178.717 176.600 0.030 0.000 1.027 52 E CA 1.584 58.001 56.400 0.029 0.000 0.830 52 E CB -0.379 29.337 29.700 0.027 0.000 0.751 52 E HN 0.487 nan 8.360 nan 0.000 0.456 53 A N 0.913 123.748 122.820 0.025 0.000 1.865 53 A HA -0.202 4.120 4.320 0.004 0.000 0.217 53 A C 2.583 180.183 177.584 0.027 0.000 1.191 53 A CA 1.717 53.768 52.037 0.023 0.000 0.623 53 A CB -0.956 18.055 19.000 0.019 0.000 0.826 53 A HN 0.151 nan 8.150 nan 0.000 0.444 54 V N 0.702 120.633 119.914 0.028 0.000 2.324 54 V HA -0.326 3.796 4.120 0.004 0.000 0.250 54 V C 2.600 178.722 176.094 0.046 0.000 1.060 54 V CA 2.368 64.687 62.300 0.033 0.000 1.042 54 V CB -0.694 31.146 31.823 0.028 0.000 0.650 54 V HN 0.485 nan 8.190 nan 0.000 0.450 55 K N 0.398 120.829 120.400 0.051 0.000 2.001 55 K HA -0.225 4.097 4.320 0.004 0.000 0.214 55 K C 2.089 178.730 176.600 0.069 0.000 1.050 55 K CA 1.720 58.053 56.287 0.076 0.000 0.934 55 K CB -0.589 31.953 32.500 0.069 0.000 0.718 55 K HN 0.470 nan 8.250 nan 0.000 0.443 56 K N 0.828 121.253 120.400 0.043 0.000 2.009 56 K HA -0.158 4.164 4.320 0.004 0.000 0.210 56 K C 2.162 178.771 176.600 0.015 0.000 1.049 56 K CA 1.052 57.352 56.287 0.023 0.000 0.929 56 K CB -0.109 32.402 32.500 0.018 0.000 0.714 56 K HN 0.146 nan 8.250 nan 0.000 0.440 57 E N 0.805 121.018 120.200 0.023 0.000 2.070 57 E HA -0.234 4.118 4.350 0.004 0.000 0.197 57 E C 1.953 178.568 176.600 0.026 0.000 1.004 57 E CA 1.520 57.933 56.400 0.022 0.000 0.805 57 E CB -0.149 29.566 29.700 0.025 0.000 0.744 57 E HN 0.301 nan 8.360 nan 0.000 0.451 58 A N 1.343 124.193 122.820 0.049 0.000 1.859 58 A HA -0.218 4.104 4.320 0.004 0.000 0.217 58 A C 2.494 180.089 177.584 0.018 0.000 1.198 58 A CA 2.942 55.026 52.037 0.078 0.000 0.629 58 A CB -1.051 18.047 19.000 0.163 0.000 0.830 58 A HN 0.370 nan 8.150 nan 0.000 0.446 59 A N -0.193 122.594 122.820 -0.054 0.000 1.884 59 A HA -0.279 4.043 4.320 0.004 0.000 0.219 59 A C 1.870 179.385 177.584 -0.116 0.000 1.197 59 A CA 2.050 53.965 52.037 -0.203 0.000 0.637 59 A CB -0.885 18.000 19.000 -0.192 0.000 0.827 59 A HN 0.686 nan 8.150 nan 0.000 0.450 60 E N -0.533 119.636 120.200 -0.052 0.000 2.086 60 E HA -0.278 4.075 4.350 0.004 0.000 0.200 60 E C 2.123 178.721 176.600 -0.003 0.000 1.012 60 E CA 1.622 58.008 56.400 -0.023 0.000 0.812 60 E CB -0.232 29.465 29.700 -0.005 0.000 0.743 60 E HN 0.629 nan 8.360 nan 0.000 0.453 61 K N 0.676 121.081 120.400 0.009 0.000 2.113 61 K HA -0.176 4.147 4.320 0.004 0.000 0.208 61 K C 2.190 178.822 176.600 0.054 0.000 1.047 61 K CA 0.979 57.287 56.287 0.035 0.000 0.928 61 K CB -0.103 32.425 32.500 0.047 0.000 0.716 61 K HN 0.105 nan 8.250 nan 0.000 0.446 62 L N 0.710 121.946 121.223 0.022 0.000 1.970 62 L HA -0.254 4.088 4.340 0.004 0.000 0.212 62 L C 2.334 179.270 176.870 0.111 0.000 1.071 62 L CA 1.401 56.265 54.840 0.040 0.000 0.751 62 L CB -0.715 41.243 42.059 -0.168 0.000 0.889 62 L HN 0.228 nan 8.230 nan 0.000 0.432 63 L N -0.433 120.812 121.223 0.036 0.000 2.129 63 L HA -0.234 4.109 4.340 0.004 0.000 0.212 63 L C 2.385 179.317 176.870 0.104 0.000 1.087 63 L CA 1.340 56.224 54.840 0.074 0.000 0.757 63 L CB -0.847 41.228 42.059 0.027 0.000 0.896 63 L HN 0.335 nan 8.230 nan 0.000 0.434 64 E N 0.278 120.526 120.200 0.081 0.000 2.209 64 E HA -0.190 4.162 4.350 0.004 0.000 0.196 64 E C 2.038 178.687 176.600 0.081 0.000 0.993 64 E CA 0.764 57.206 56.400 0.070 0.000 0.819 64 E CB 0.006 29.738 29.700 0.053 0.000 0.745 64 E HN 0.410 nan 8.360 nan 0.000 0.477 65 K N 0.476 120.944 120.400 0.115 0.000 2.116 65 K HA 0.017 4.339 4.320 0.004 0.000 0.203 65 K C 0.816 177.456 176.600 0.067 0.000 1.052 65 K CA 0.356 56.687 56.287 0.073 0.000 0.952 65 K CB -0.241 32.301 32.500 0.070 0.000 0.729 65 K HN 0.007 nan 8.250 nan 0.000 0.446 66 V N 5.509 125.520 119.914 0.162 0.000 2.521 66 V HA 0.054 4.176 4.120 0.004 0.000 0.286 66 V C -2.111 174.070 176.094 0.145 0.000 1.034 66 V CA -1.492 60.919 62.300 0.184 0.000 1.045 66 V CB 0.429 32.411 31.823 0.266 0.000 0.974 66 V HN 0.135 nan 8.190 nan 0.000 0.480 67 P HA 0.065 nan 4.420 nan 0.000 0.271 67 P C 0.847 178.217 177.300 0.118 0.000 1.226 67 P CA 0.153 63.327 63.100 0.124 0.000 0.765 67 P CB 1.162 32.945 31.700 0.139 0.000 0.835 68 S N 2.549 118.302 115.700 0.088 0.000 2.440 68 S HA -0.216 4.256 4.470 0.004 0.000 0.240 68 S C 1.609 176.256 174.600 0.077 0.000 1.014 68 S CA 1.555 59.801 58.200 0.077 0.000 0.980 68 S CB -0.870 62.364 63.200 0.057 0.000 0.775 68 S HN 0.501 nan 8.310 nan 0.000 0.499 69 D N 0.694 121.140 120.400 0.078 0.000 2.218 69 D HA -0.144 4.498 4.640 0.004 0.000 0.194 69 D C 1.850 178.199 176.300 0.081 0.000 1.007 69 D CA 2.070 56.112 54.000 0.069 0.000 0.879 69 D CB -0.288 40.555 40.800 0.072 0.000 0.918 69 D HN 0.522 nan 8.370 nan 0.000 0.449 70 V N -2.003 117.974 119.914 0.105 0.000 2.685 70 V HA 0.054 4.176 4.120 0.004 0.000 0.244 70 V C 2.813 178.968 176.094 0.102 0.000 1.054 70 V CA 0.296 62.655 62.300 0.098 0.000 1.076 70 V CB -0.696 31.186 31.823 0.099 0.000 0.725 70 V HN 0.084 nan 8.190 nan 0.000 0.467 71 L N 0.581 121.868 121.223 0.106 0.000 1.989 71 L HA -0.191 4.151 4.340 0.004 0.000 0.211 71 L C 2.930 179.878 176.870 0.129 0.000 1.071 71 L CA 2.545 57.460 54.840 0.124 0.000 0.749 71 L CB -0.844 41.274 42.059 0.099 0.000 0.890 71 L HN 0.359 nan 8.230 nan 0.000 0.431 72 E N -0.189 120.062 120.200 0.086 0.000 2.118 72 E HA -0.245 4.108 4.350 0.004 0.000 0.195 72 E C 2.222 178.861 176.600 0.065 0.000 0.992 72 E CA 1.361 57.798 56.400 0.061 0.000 0.804 72 E CB -0.181 29.544 29.700 0.042 0.000 0.741 72 E HN 0.537 nan 8.360 nan 0.000 0.458 73 M N -0.458 119.192 119.600 0.083 0.000 2.476 73 M HA -0.110 4.373 4.480 0.004 0.000 0.262 73 M C 1.914 178.291 176.300 0.128 0.000 1.079 73 M CA 0.849 56.198 55.300 0.081 0.000 1.104 73 M CB -0.071 32.573 32.600 0.073 0.000 1.409 73 M HN 0.139 nan 8.290 nan 0.000 0.467 74 Y N 2.076 122.373 120.300 -0.006 0.000 2.206 74 Y HA -0.159 4.394 4.550 0.004 0.000 0.292 74 Y C 2.365 178.253 175.900 -0.021 0.000 1.123 74 Y CA 1.611 59.701 58.100 -0.016 0.000 1.142 74 Y CB -0.257 38.195 38.460 -0.014 0.000 1.006 74 Y HN 0.207 nan 8.280 nan 0.000 0.518 75 K N -0.094 120.278 120.400 -0.048 0.000 2.211 75 K HA -0.030 4.292 4.320 0.004 0.000 0.203 75 K C 2.096 178.638 176.600 -0.098 0.000 1.050 75 K CA 1.220 57.427 56.287 -0.134 0.000 0.945 75 K CB -0.544 31.920 32.500 -0.060 0.000 0.732 75 K HN 0.181 nan 8.250 nan 0.000 0.451 76 A N 2.756 125.552 122.820 -0.040 0.000 1.908 76 A HA -0.096 4.227 4.320 0.004 0.000 0.218 76 A C 2.165 179.722 177.584 -0.044 0.000 1.181 76 A CA 1.533 53.553 52.037 -0.027 0.000 0.627 76 A CB -0.748 18.253 19.000 0.001 0.000 0.818 76 A HN 0.621 nan 8.150 nan 0.000 0.445 77 I N -3.928 116.606 120.570 -0.059 0.000 3.806 77 I HA 0.486 4.658 4.170 0.004 0.000 0.321 77 I C 0.812 176.847 176.117 -0.137 0.000 1.315 77 I CA 0.322 61.582 61.300 -0.068 0.000 1.148 77 I CB -0.651 37.331 38.000 -0.030 0.000 1.028 77 I HN 0.373 nan 8.210 nan 0.000 0.415 78 G N 1.338 110.034 108.800 -0.173 0.000 2.546 78 G HA2 -0.094 3.868 3.960 0.004 0.000 0.285 78 G HA3 -0.094 3.868 3.960 0.004 0.000 0.285 78 G C 0.089 174.762 174.900 -0.379 0.000 1.105 78 G CA -0.218 44.753 45.100 -0.215 0.000 1.189 78 G HN 0.920 nan 8.290 nan 0.000 0.534 79 G N 0.198 108.680 108.800 -0.529 0.000 2.416 79 G HA2 0.685 4.648 3.960 0.004 0.000 0.324 79 G HA3 0.685 4.648 3.960 0.004 0.000 0.324 79 G C -0.263 174.345 174.900 -0.487 0.000 1.194 79 G CA -0.835 43.650 45.100 -1.025 0.000 0.922 79 G HN 0.484 nan 8.290 nan 0.000 0.467 80 K N 1.434 121.663 120.400 -0.285 0.000 2.376 80 K HA 0.437 4.759 4.320 0.004 0.000 0.257 80 K C -0.892 175.721 176.600 0.021 0.000 0.939 80 K CA -0.739 55.486 56.287 -0.103 0.000 0.809 80 K CB 2.390 34.928 32.500 0.062 0.000 1.121 80 K HN 0.487 nan 8.250 nan 0.000 0.425 81 I N 0.151 120.643 120.570 -0.129 0.000 2.328 81 I HA 0.375 4.547 4.170 0.004 0.000 0.287 81 I C -1.017 174.970 176.117 -0.218 0.000 1.012 81 I CA -0.677 60.598 61.300 -0.041 0.000 1.195 81 I CB 0.182 38.185 38.000 0.005 0.000 1.350 81 I HN 0.389 nan 8.210 nan 0.000 0.464 82 Y N 5.954 126.257 120.300 0.005 0.000 2.446 82 Y HA 0.696 5.249 4.550 0.004 0.000 0.338 82 Y C 0.557 176.424 175.900 -0.054 0.000 1.055 82 Y CA -1.093 56.993 58.100 -0.023 0.000 1.101 82 Y CB 2.158 40.581 38.460 -0.061 0.000 1.221 82 Y HN 0.616 nan 8.280 nan 0.000 0.460 83 I N 1.320 121.951 120.570 0.101 0.000 2.925 83 I HA 0.459 4.631 4.170 0.004 0.000 0.296 83 I C -0.506 175.646 176.117 0.059 0.000 1.413 83 I CA -0.870 60.456 61.300 0.043 0.000 0.932 83 I CB -0.044 37.958 38.000 0.003 0.000 1.873 83 I HN 0.346 nan 8.210 nan 0.000 0.619 84 V N -0.005 119.929 119.914 0.034 0.000 3.489 84 V HA 0.520 4.642 4.120 0.004 0.000 0.297 84 V C -0.107 176.023 176.094 0.060 0.000 1.071 84 V CA 0.209 62.532 62.300 0.038 0.000 1.074 84 V CB 0.861 32.658 31.823 -0.043 0.000 1.188 84 V HN 0.492 nan 8.190 nan 0.000 0.458 85 D N -0.698 119.743 120.400 0.068 0.000 2.392 85 D HA 0.688 5.330 4.640 0.004 0.000 0.246 85 D C 0.530 176.872 176.300 0.069 0.000 1.013 85 D CA 0.864 54.906 54.000 0.071 0.000 0.993 85 D CB 1.072 41.910 40.800 0.064 0.000 1.219 85 D HN 1.295 nan 8.370 nan 0.000 0.538 86 G N 0.233 109.073 108.800 0.067 0.000 2.622 86 G HA2 -0.230 3.732 3.960 0.004 0.000 0.272 86 G HA3 -0.230 3.732 3.960 0.004 0.000 0.272 86 G C -0.688 174.258 174.900 0.076 0.000 1.308 86 G CA -0.366 44.774 45.100 0.066 0.000 0.919 86 G HN 0.576 nan 8.290 nan 0.000 0.565 87 D N 0.420 120.868 120.400 0.080 0.000 2.533 87 D HA 0.180 4.823 4.640 0.004 0.000 0.236 87 D C 1.841 178.187 176.300 0.077 0.000 1.137 87 D CA 0.453 54.508 54.000 0.092 0.000 0.867 87 D CB 0.439 41.303 40.800 0.107 0.000 1.170 87 D HN 0.440 nan 8.370 nan 0.000 0.474 88 I N 0.984 121.595 120.570 0.067 0.000 2.286 88 I HA -0.241 3.932 4.170 0.004 0.000 0.245 88 I C 2.515 178.662 176.117 0.051 0.000 1.104 88 I CA 1.015 62.339 61.300 0.040 0.000 1.397 88 I CB -0.730 37.290 38.000 0.033 0.000 1.072 88 I HN 0.405 nan 8.210 nan 0.000 0.417 89 T N -0.390 114.189 114.554 0.042 0.000 2.721 89 T HA -0.313 4.039 4.350 0.004 0.000 0.268 89 T C 1.414 176.145 174.700 0.053 0.000 1.038 89 T CA 1.248 63.366 62.100 0.030 0.000 1.145 89 T CB -0.535 68.348 68.868 0.026 0.000 0.858 89 T HN 0.303 nan 8.240 nan 0.000 0.459 90 K N 1.511 121.951 120.400 0.066 0.000 2.449 90 K HA 0.097 4.419 4.320 0.004 0.000 0.237 90 K C -0.497 176.176 176.600 0.122 0.000 1.265 90 K CA -0.258 56.069 56.287 0.067 0.000 1.193 90 K CB -0.390 32.144 32.500 0.057 0.000 1.515 90 K HN 0.573 nan 8.250 nan 0.000 0.259 91 H N 0.515 119.571 119.070 -0.022 0.000 2.894 91 H HA 0.287 4.845 4.556 0.004 0.000 0.368 91 H C 0.741 176.033 175.328 -0.060 0.000 1.181 91 H CA -0.793 55.228 56.048 -0.045 0.000 1.146 91 H CB 1.094 30.815 29.762 -0.069 0.000 1.839 91 H HN 0.170 nan 8.280 nan 0.000 0.557 92 I N 0.083 120.132 120.570 -0.869 0.000 2.296 92 I HA -0.103 4.069 4.170 0.004 0.000 0.242 92 I C 2.062 177.859 176.117 -0.534 0.000 1.087 92 I CA 0.975 61.931 61.300 -0.572 0.000 1.393 92 I CB -0.436 37.291 38.000 -0.455 0.000 1.093 92 I HN 0.494 nan 8.210 nan 0.000 0.421 93 S N 0.575 115.768 115.700 -0.845 0.000 2.500 93 S HA -0.017 4.455 4.470 0.004 0.000 0.239 93 S C 0.660 175.190 174.600 -0.117 0.000 0.989 93 S CA 0.701 58.684 58.200 -0.363 0.000 0.951 93 S CB -0.092 62.839 63.200 -0.448 0.000 0.759 93 S HN 0.209 nan 8.310 nan 0.000 0.523 94 L N 2.257 123.449 121.223 -0.051 0.000 2.504 94 L HA 0.420 4.762 4.340 0.004 0.000 0.265 94 L C -0.223 176.656 176.870 0.016 0.000 0.975 94 L CA -0.346 54.521 54.840 0.045 0.000 0.864 94 L CB 1.324 43.466 42.059 0.139 0.000 1.212 94 L HN 0.161 nan 8.230 nan 0.000 0.416 95 E N 4.244 124.438 120.200 -0.010 0.000 3.281 95 E HA 0.334 4.686 4.350 0.004 0.000 0.467 95 E C 0.126 176.723 176.600 -0.005 0.000 0.293 95 E CA -0.481 55.911 56.400 -0.014 0.000 2.729 95 E CB 0.214 29.900 29.700 -0.024 0.000 2.276 95 E HN 0.568 nan 8.360 nan 0.000 0.424 96 A N 1.308 124.122 122.820 -0.010 0.000 2.774 96 A HA 0.460 4.783 4.320 0.004 0.000 0.326 96 A C -0.302 177.277 177.584 -0.008 0.000 1.478 96 A CA -0.362 51.667 52.037 -0.013 0.000 1.099 96 A CB -0.859 18.131 19.000 -0.016 0.000 1.148 96 A HN 0.292 nan 8.150 nan 0.000 0.519 97 L N 2.536 123.756 121.223 -0.006 0.000 2.287 97 L HA 0.339 4.681 4.340 0.004 0.000 0.287 97 L C 0.487 177.353 176.870 -0.006 0.000 1.022 97 L CA -0.467 54.377 54.840 0.005 0.000 0.814 97 L CB 1.495 43.572 42.059 0.030 0.000 1.217 97 L HN 0.934 nan 8.230 nan 0.000 0.420 98 S N 0.386 116.084 115.700 -0.003 0.000 3.552 98 S HA -0.211 4.261 4.470 0.004 0.000 0.351 98 S C 0.879 175.466 174.600 -0.022 0.000 0.819 98 S CA 0.781 58.977 58.200 -0.007 0.000 1.345 98 S CB -0.673 62.528 63.200 0.003 0.000 1.425 98 S HN 0.898 nan 8.310 nan 0.000 0.546 99 E N 2.447 122.633 120.200 -0.023 0.000 2.273 99 E HA -0.188 4.165 4.350 0.004 0.000 0.198 99 E C 1.328 177.910 176.600 -0.030 0.000 1.002 99 E CA 2.049 58.431 56.400 -0.029 0.000 0.828 99 E CB -0.296 29.390 29.700 -0.023 0.000 0.747 99 E HN 0.973 nan 8.360 nan 0.000 0.491 100 D N 0.416 120.803 120.400 -0.022 0.000 2.097 100 D HA -0.272 4.370 4.640 0.004 0.000 0.195 100 D C 1.552 177.835 176.300 -0.028 0.000 0.989 100 D CA 1.875 55.864 54.000 -0.018 0.000 0.827 100 D CB -0.644 40.151 40.800 -0.009 0.000 0.966 100 D HN 0.430 nan 8.370 nan 0.000 0.456 101 K N 0.513 120.891 120.400 -0.036 0.000 2.504 101 K HA 0.000 4.323 4.320 0.004 0.000 0.195 101 K C 1.246 177.770 176.600 -0.128 0.000 1.036 101 K CA 0.469 56.724 56.287 -0.053 0.000 0.984 101 K CB -0.065 32.424 32.500 -0.018 0.000 0.788 101 K HN 0.036 nan 8.250 nan 0.000 0.488 102 K N 1.264 121.596 120.400 -0.114 0.000 2.487 102 K HA 0.060 4.383 4.320 0.004 0.000 0.192 102 K C -0.257 176.294 176.600 -0.081 0.000 1.027 102 K CA 0.365 56.575 56.287 -0.127 0.000 1.054 102 K CB 0.191 32.645 32.500 -0.077 0.000 0.824 102 K HN 0.135 nan 8.250 nan 0.000 0.510 103 K N 1.645 122.007 120.400 -0.064 0.000 2.293 103 K HA 0.400 4.723 4.320 0.004 0.000 0.267 103 K C -0.443 176.122 176.600 -0.059 0.000 1.010 103 K CA -0.202 56.058 56.287 -0.044 0.000 0.875 103 K CB 1.323 33.812 32.500 -0.017 0.000 1.106 103 K HN -0.046 nan 8.250 nan 0.000 0.450 104 I N 1.037 121.561 120.570 -0.077 0.000 3.145 104 I HA 0.457 4.630 4.170 0.004 0.000 0.313 104 I C -0.636 175.451 176.117 -0.051 0.000 1.122 104 I CA -1.305 59.940 61.300 -0.091 0.000 0.987 104 I CB 2.150 40.032 38.000 -0.197 0.000 1.236 104 I HN 0.287 nan 8.210 nan 0.000 0.453 105 K N 1.321 121.708 120.400 -0.022 0.000 2.371 105 K HA 0.373 4.696 4.320 0.004 0.000 0.251 105 K C -1.440 175.207 176.600 0.078 0.000 0.934 105 K CA -0.897 55.415 56.287 0.042 0.000 0.798 105 K CB 2.034 34.580 32.500 0.077 0.000 1.204 105 K HN 0.627 nan 8.250 nan 0.000 0.427 106 D N 0.865 121.342 120.400 0.128 0.000 2.414 106 D HA -0.025 4.618 4.640 0.004 0.000 0.259 106 D C 0.954 177.339 176.300 0.141 0.000 1.269 106 D CA -0.413 53.695 54.000 0.180 0.000 1.028 106 D CB 0.510 41.459 40.800 0.249 0.000 1.093 106 D HN 0.511 nan 8.370 nan 0.000 0.545 107 I N -0.917 119.618 120.570 -0.058 0.000 2.850 107 I HA -0.237 3.935 4.170 0.004 0.000 0.266 107 I C 0.572 176.424 176.117 -0.442 0.000 1.257 107 I CA 0.888 61.893 61.300 -0.492 0.000 1.465 107 I CB -0.078 37.462 38.000 -0.767 0.000 1.091 107 I HN 0.301 nan 8.210 nan 0.000 0.467 108 Y N 0.118 120.444 120.300 0.043 0.000 2.478 108 Y HA 0.340 4.892 4.550 0.004 0.000 0.261 108 Y C 1.808 177.745 175.900 0.062 0.000 1.127 108 Y CA 0.343 58.478 58.100 0.059 0.000 1.288 108 Y CB 0.140 38.642 38.460 0.069 0.000 1.084 108 Y HN 0.206 nan 8.280 nan 0.000 0.530 109 G N 0.472 109.378 108.800 0.178 0.000 2.159 109 G HA2 -0.274 3.688 3.960 0.004 0.000 0.227 109 G HA3 -0.274 3.688 3.960 0.004 0.000 0.227 109 G C 0.201 175.181 174.900 0.133 0.000 0.986 109 G CA -0.055 45.130 45.100 0.141 0.000 0.651 109 G HN 0.298 nan 8.290 nan 0.000 0.523 110 K N 1.103 121.599 120.400 0.160 0.000 2.143 110 K HA 0.387 4.709 4.320 0.004 0.000 0.272 110 K C 0.074 176.735 176.600 0.102 0.000 1.001 110 K CA -0.724 55.639 56.287 0.126 0.000 0.915 110 K CB 0.508 33.092 32.500 0.140 0.000 1.047 110 K HN 0.187 nan 8.250 nan 0.000 0.458 111 D N 1.257 121.700 120.400 0.071 0.000 2.363 111 D HA 0.256 4.898 4.640 0.004 0.000 0.240 111 D C -0.498 175.828 176.300 0.043 0.000 1.236 111 D CA 0.384 54.411 54.000 0.046 0.000 0.927 111 D CB 1.180 42.001 40.800 0.035 0.000 1.150 111 D HN 0.624 nan 8.370 nan 0.000 0.458 112 A N 0.575 123.401 122.820 0.010 0.000 2.594 112 A HA 0.407 4.730 4.320 0.004 0.000 0.296 112 A C -1.700 175.856 177.584 -0.047 0.000 1.056 112 A CA -0.711 51.326 52.037 0.000 0.000 0.693 112 A CB 0.769 19.786 19.000 0.029 0.000 1.278 112 A HN 0.276 nan 8.150 nan 0.000 0.408 113 L N 2.589 123.771 121.223 -0.068 0.000 2.260 113 L HA 0.323 4.666 4.340 0.004 0.000 0.289 113 L C 1.538 178.301 176.870 -0.180 0.000 1.057 113 L CA -0.278 54.505 54.840 -0.096 0.000 0.811 113 L CB 0.983 42.989 42.059 -0.088 0.000 1.184 113 L HN 0.879 nan 8.230 nan 0.000 0.429 114 L N 3.886 125.043 121.223 -0.110 0.000 2.051 114 L HA -0.264 4.079 4.340 0.004 0.000 0.214 114 L C 2.403 179.235 176.870 -0.063 0.000 1.076 114 L CA 2.273 57.034 54.840 -0.131 0.000 0.758 114 L CB -0.718 41.229 42.059 -0.186 0.000 0.890 114 L HN 0.956 nan 8.230 nan 0.000 0.433 115 H N -2.274 116.779 119.070 -0.028 0.000 2.561 115 H HA 0.013 4.572 4.556 0.003 0.000 0.278 115 H C 1.431 176.779 175.328 0.034 0.000 1.014 115 H CA 1.295 57.343 56.048 -0.001 0.000 1.211 115 H CB -0.371 29.388 29.762 -0.005 0.000 1.365 115 H HN 0.602 nan 8.280 nan 0.000 0.594 116 E N -0.631 119.356 120.200 -0.354 0.000 2.511 116 E HA 0.058 4.410 4.350 0.004 0.000 0.209 116 E C 0.639 177.236 176.600 -0.005 0.000 0.986 116 E CA -0.266 56.013 56.400 -0.201 0.000 0.974 116 E CB 0.384 29.901 29.700 -0.305 0.000 1.030 116 E HN 0.571 nan 8.360 nan 0.000 0.490 117 H N -0.511 118.488 119.070 -0.118 0.000 2.208 117 H HA 0.028 4.586 4.556 0.004 0.000 0.252 117 H C 0.261 175.594 175.328 0.009 0.000 1.635 117 H CA 1.043 56.996 56.048 -0.158 0.000 1.485 117 H CB 0.538 30.114 29.762 -0.310 0.000 1.721 117 H HN 0.117 nan 8.280 nan 0.000 0.710 118 Y N -2.439 117.877 120.300 0.027 0.000 2.978 118 Y HA 0.434 4.986 4.550 0.004 0.000 0.304 118 Y C -0.887 175.099 175.900 0.144 0.000 0.957 118 Y CA -0.275 57.858 58.100 0.056 0.000 1.204 118 Y CB -0.132 38.326 38.460 -0.003 0.000 1.428 118 Y HN 0.220 nan 8.280 nan 0.000 0.584 119 V N 0.792 120.777 119.914 0.117 0.000 3.147 119 V HA 0.768 4.891 4.120 0.004 0.000 0.299 119 V C -2.453 173.749 176.094 0.180 0.000 1.302 119 V CA -0.817 61.572 62.300 0.148 0.000 1.015 119 V CB 2.604 34.505 31.823 0.131 0.000 1.086 119 V HN 0.244 nan 8.190 nan 0.000 0.437 120 Y N 3.758 124.036 120.300 -0.037 0.000 2.457 120 Y HA 0.725 5.278 4.550 0.004 0.000 0.322 120 Y C -0.606 175.261 175.900 -0.054 0.000 1.218 120 Y CA 0.055 58.108 58.100 -0.078 0.000 1.116 120 Y CB 1.236 39.650 38.460 -0.076 0.000 1.335 120 Y HN 1.162 nan 8.280 nan 0.000 0.452 121 A N 5.211 127.541 122.820 -0.817 0.000 2.294 121 A HA 0.771 5.093 4.320 0.004 0.000 0.330 121 A C -1.192 175.811 177.584 -0.968 0.000 1.133 121 A CA -0.876 50.775 52.037 -0.644 0.000 0.836 121 A CB 1.181 19.929 19.000 -0.420 0.000 1.190 121 A HN 0.617 nan 8.150 nan 0.000 0.492 122 K N 0.921 121.079 120.400 -0.403 0.000 2.358 122 K HA 0.275 4.598 4.320 0.004 0.000 0.260 122 K C -0.760 175.778 176.600 -0.104 0.000 0.956 122 K CA -0.219 55.935 56.287 -0.222 0.000 0.834 122 K CB 1.157 33.634 32.500 -0.038 0.000 1.102 122 K HN 0.797 nan 8.250 nan 0.000 0.431 123 E N 3.017 123.178 120.200 -0.065 0.000 2.052 123 E HA 0.347 4.699 4.350 0.004 0.000 0.283 123 E C -0.714 175.899 176.600 0.022 0.000 1.071 123 E CA -0.383 56.004 56.400 -0.022 0.000 0.851 123 E CB 0.715 30.405 29.700 -0.017 0.000 1.066 123 E HN 0.806 nan 8.360 nan 0.000 0.396 124 G N 2.644 111.458 108.800 0.024 0.000 2.550 124 G HA2 0.023 3.986 3.960 0.004 0.000 0.293 124 G HA3 0.023 3.986 3.960 0.004 0.000 0.293 124 G C -0.221 174.725 174.900 0.075 0.000 1.402 124 G CA -0.413 44.735 45.100 0.080 0.000 0.784 124 G HN 0.615 nan 8.290 nan 0.000 0.482 125 Y N -1.165 119.129 120.300 -0.010 0.000 2.403 125 Y HA 0.281 4.833 4.550 0.004 0.000 0.291 125 Y C 0.858 176.746 175.900 -0.020 0.000 1.143 125 Y CA 1.208 59.299 58.100 -0.015 0.000 1.257 125 Y CB 0.242 38.693 38.460 -0.014 0.000 0.984 125 Y HN 0.291 nan 8.280 nan 0.000 0.550 126 E N 2.620 122.403 120.200 -0.694 0.000 2.546 126 E HA 0.298 4.651 4.350 0.004 0.000 0.227 126 E C -2.629 173.804 176.600 -0.278 0.000 1.009 126 E CA -2.459 53.614 56.400 -0.544 0.000 0.813 126 E CB 0.752 30.007 29.700 -0.742 0.000 1.269 126 E HN 0.222 nan 8.360 nan 0.000 0.432 127 P HA -0.034 nan 4.420 nan 0.000 0.266 127 P C -0.876 176.370 177.300 -0.091 0.000 1.195 127 P CA -0.066 62.991 63.100 -0.072 0.000 0.768 127 P CB 0.795 32.501 31.700 0.010 0.000 0.838 128 V N 4.463 124.420 119.914 0.073 0.000 2.924 128 V HA 0.530 4.652 4.120 0.004 0.000 0.300 128 V C -1.911 174.311 176.094 0.213 0.000 1.227 128 V CA -0.863 61.528 62.300 0.151 0.000 0.954 128 V CB 2.010 33.916 31.823 0.137 0.000 1.055 128 V HN 0.324 nan 8.190 nan 0.000 0.429 129 L N 6.625 128.030 121.223 0.303 0.000 2.329 129 L HA 0.934 5.277 4.340 0.004 0.000 0.279 129 L C -0.918 176.071 176.870 0.199 0.000 1.014 129 L CA -0.141 54.797 54.840 0.163 0.000 0.814 129 L CB 1.761 43.876 42.059 0.093 0.000 1.257 129 L HN 0.767 nan 8.230 nan 0.000 0.424 130 V N 6.656 126.639 119.914 0.115 0.000 2.841 130 V HA 0.721 4.844 4.120 0.004 0.000 0.310 130 V C -0.886 175.240 176.094 0.053 0.000 1.090 130 V CA -0.441 61.914 62.300 0.092 0.000 0.930 130 V CB 2.065 33.854 31.823 -0.057 0.000 1.014 130 V HN 0.819 nan 8.190 nan 0.000 0.425 131 I N 2.214 122.807 120.570 0.038 0.000 2.969 131 I HA 0.609 4.781 4.170 0.004 0.000 0.307 131 I C -0.646 175.521 176.117 0.082 0.000 1.149 131 I CA -0.872 60.464 61.300 0.060 0.000 1.008 131 I CB 2.157 40.149 38.000 -0.013 0.000 1.232 131 I HN 0.777 nan 8.210 nan 0.000 0.435 132 Q N 2.171 122.083 119.800 0.187 0.000 2.382 132 Q HA 0.392 4.734 4.340 0.004 0.000 0.229 132 Q C -0.478 175.686 176.000 0.273 0.000 1.006 132 Q CA -0.422 55.507 55.803 0.210 0.000 0.916 132 Q CB 1.143 30.032 28.738 0.252 0.000 1.235 132 Q HN 0.855 nan 8.270 nan 0.000 0.512 133 S N 0.859 116.697 115.700 0.231 0.000 2.454 133 S HA 0.754 5.226 4.470 0.004 0.000 0.306 133 S C -0.944 173.802 174.600 0.244 0.000 1.100 133 S CA -0.622 57.740 58.200 0.270 0.000 1.087 133 S CB 1.782 65.061 63.200 0.132 0.000 1.019 133 S HN 0.475 nan 8.310 nan 0.000 0.480 134 S N 1.342 117.224 115.700 0.303 0.000 2.570 134 S HA 0.327 4.799 4.470 0.004 0.000 0.270 134 S C 0.292 174.879 174.600 -0.021 0.000 1.149 134 S CA -0.757 57.416 58.200 -0.046 0.000 0.837 134 S CB 1.767 64.693 63.200 -0.457 0.000 1.124 134 S HN 0.893 nan 8.310 nan 0.000 0.465 135 E N 0.812 120.967 120.200 -0.074 0.000 2.347 135 E HA -0.079 4.273 4.350 0.004 0.000 0.196 135 E C 0.306 176.847 176.600 -0.099 0.000 1.008 135 E CA 1.360 57.733 56.400 -0.044 0.000 0.852 135 E CB -0.034 29.644 29.700 -0.038 0.000 0.783 135 E HN 0.534 nan 8.360 nan 0.000 0.505 136 D N -0.586 119.661 120.400 -0.255 0.000 2.348 136 D HA -0.116 4.527 4.640 0.004 0.000 0.216 136 D C 0.379 176.508 176.300 -0.284 0.000 0.970 136 D CA 0.581 54.401 54.000 -0.300 0.000 0.889 136 D CB -0.178 40.370 40.800 -0.419 0.000 0.912 136 D HN 0.359 nan 8.370 nan 0.000 0.524 137 Y N -0.281 119.966 120.300 -0.087 0.000 2.632 137 Y HA 0.097 4.650 4.550 0.004 0.000 0.301 137 Y C 1.854 177.736 175.900 -0.029 0.000 1.172 137 Y CA 0.055 58.108 58.100 -0.078 0.000 1.328 137 Y CB 0.039 38.454 38.460 -0.076 0.000 1.016 137 Y HN -0.085 nan 8.280 nan 0.000 0.529 138 V N -1.538 118.425 119.914 0.082 0.000 3.451 138 V HA 0.104 4.226 4.120 0.004 0.000 0.288 138 V C 1.206 177.324 176.094 0.040 0.000 1.502 138 V CA 0.459 62.802 62.300 0.071 0.000 1.026 138 V CB 0.497 32.358 31.823 0.065 0.000 0.840 138 V HN 0.201 nan 8.190 nan 0.000 0.437 139 E N 0.386 120.588 120.200 0.005 0.000 2.192 139 E HA 0.175 4.528 4.350 0.004 0.000 0.196 139 E C 0.033 176.628 176.600 -0.008 0.000 0.922 139 E CA 0.074 56.470 56.400 -0.008 0.000 0.924 139 E CB -0.150 29.529 29.700 -0.034 0.000 0.911 139 E HN 0.442 nan 8.360 nan 0.000 0.478 140 N N 2.608 121.279 118.700 -0.047 0.000 2.402 140 N HA 0.022 4.764 4.740 0.004 0.000 0.252 140 N C 0.784 176.302 175.510 0.014 0.000 1.118 140 N CA 0.233 53.257 53.050 -0.043 0.000 0.945 140 N CB 1.116 39.522 38.487 -0.135 0.000 1.147 140 N HN 0.159 nan 8.380 nan 0.000 0.495 141 T N -1.133 113.471 114.554 0.082 0.000 2.951 141 T HA -0.130 4.222 4.350 0.004 0.000 0.268 141 T C 1.386 176.156 174.700 0.117 0.000 1.073 141 T CA 0.729 62.917 62.100 0.147 0.000 1.134 141 T CB -0.007 69.014 68.868 0.254 0.000 0.884 141 T HN 0.561 nan 8.240 nan 0.000 0.479 142 E N 1.556 121.825 120.200 0.115 0.000 2.058 142 E HA -0.222 4.131 4.350 0.004 0.000 0.194 142 E C 2.187 178.838 176.600 0.085 0.000 0.997 142 E CA 1.209 57.685 56.400 0.126 0.000 0.801 142 E CB -0.089 29.706 29.700 0.159 0.000 0.746 142 E HN 0.539 nan 8.360 nan 0.000 0.450 143 K N 0.133 120.521 120.400 -0.020 0.000 1.991 143 K HA -0.159 4.164 4.320 0.004 0.000 0.212 143 K C 2.298 178.956 176.600 0.098 0.000 1.049 143 K CA 1.159 57.371 56.287 -0.125 0.000 0.932 143 K CB -0.331 31.822 32.500 -0.578 0.000 0.717 143 K HN 0.164 nan 8.250 nan 0.000 0.441 144 A N 1.781 124.649 122.820 0.080 0.000 1.903 144 A HA -0.228 4.094 4.320 0.004 0.000 0.219 144 A C 2.160 179.786 177.584 0.069 0.000 1.191 144 A CA 1.675 53.729 52.037 0.029 0.000 0.638 144 A CB -0.792 18.313 19.000 0.174 0.000 0.823 144 A HN 0.295 nan 8.150 nan 0.000 0.451 145 L N 0.443 121.742 121.223 0.127 0.000 2.043 145 L HA -0.217 4.125 4.340 0.004 0.000 0.212 145 L C 1.885 178.779 176.870 0.040 0.000 1.075 145 L CA 2.407 57.258 54.840 0.018 0.000 0.752 145 L CB -0.761 41.106 42.059 -0.320 0.000 0.891 145 L HN 0.387 nan 8.230 nan 0.000 0.432 146 N N -0.671 118.092 118.700 0.106 0.000 2.309 146 N HA -0.117 4.625 4.740 0.004 0.000 0.182 146 N C 1.886 177.526 175.510 0.217 0.000 1.018 146 N CA 1.637 54.818 53.050 0.219 0.000 0.876 146 N CB -0.213 38.469 38.487 0.325 0.000 0.972 146 N HN 0.548 nan 8.380 nan 0.000 0.434 147 V N -1.478 118.518 119.914 0.136 0.000 2.535 147 V HA -0.062 4.060 4.120 0.004 0.000 0.246 147 V C 1.729 177.805 176.094 -0.030 0.000 1.045 147 V CA 0.968 63.271 62.300 0.006 0.000 1.058 147 V CB -0.967 30.791 31.823 -0.107 0.000 0.689 147 V HN 0.001 nan 8.190 nan 0.000 0.461 148 Y N -0.138 120.224 120.300 0.104 0.000 2.274 148 Y HA -0.087 4.465 4.550 0.004 0.000 0.290 148 Y C 2.592 178.657 175.900 0.276 0.000 1.145 148 Y CA 1.784 59.963 58.100 0.132 0.000 1.203 148 Y CB -1.109 37.327 38.460 -0.040 0.000 0.984 148 Y HN 0.404 nan 8.280 nan 0.000 0.533 149 Y N 1.686 122.086 120.300 0.167 0.000 2.070 149 Y HA -0.256 4.296 4.550 0.003 0.000 0.280 149 Y C 2.132 178.091 175.900 0.098 0.000 1.148 149 Y CA 1.719 59.880 58.100 0.102 0.000 1.125 149 Y CB -0.651 37.795 38.460 -0.023 0.000 0.975 149 Y HN 0.094 nan 8.280 nan 0.000 0.492 150 E N 0.567 120.704 120.200 -0.104 0.000 2.070 150 E HA -0.238 4.114 4.350 0.004 0.000 0.197 150 E C 2.505 179.019 176.600 -0.144 0.000 1.004 150 E CA 1.818 58.065 56.400 -0.256 0.000 0.805 150 E CB -0.688 28.898 29.700 -0.190 0.000 0.744 150 E HN 0.604 nan 8.360 nan 0.000 0.451 151 I N 0.813 121.372 120.570 -0.017 0.000 2.248 151 I HA -0.234 3.938 4.170 0.004 0.000 0.248 151 I C 2.495 178.533 176.117 -0.131 0.000 1.107 151 I CA 1.321 62.597 61.300 -0.040 0.000 1.373 151 I CB -0.728 37.377 38.000 0.175 0.000 1.055 151 I HN 0.135 nan 8.210 nan 0.000 0.418 152 G N 1.162 109.987 108.800 0.042 0.000 2.440 152 G HA2 -0.257 3.705 3.960 0.004 0.000 0.218 152 G HA3 -0.257 3.705 3.960 0.004 0.000 0.218 152 G C 1.711 176.590 174.900 -0.035 0.000 1.154 152 G CA 0.739 45.777 45.100 -0.103 0.000 0.767 152 G HN 0.365 nan 8.290 nan 0.000 0.552 153 K N 0.107 120.482 120.400 -0.042 0.000 1.991 153 K HA -0.007 4.315 4.320 0.004 0.000 0.212 153 K C 2.424 178.942 176.600 -0.137 0.000 1.049 153 K CA 1.223 57.457 56.287 -0.087 0.000 0.932 153 K CB -0.398 31.996 32.500 -0.178 0.000 0.717 153 K HN 0.297 nan 8.250 nan 0.000 0.441 154 I N 1.461 121.915 120.570 -0.193 0.000 2.147 154 I HA -0.371 3.801 4.170 0.004 0.000 0.245 154 I C 2.511 178.522 176.117 -0.177 0.000 1.059 154 I CA 1.432 62.603 61.300 -0.215 0.000 1.320 154 I CB -0.333 37.435 38.000 -0.386 0.000 1.021 154 I HN 0.229 nan 8.210 nan 0.000 0.415 155 L N 0.415 121.516 121.223 -0.203 0.000 2.007 155 L HA -0.198 4.144 4.340 0.004 0.000 0.205 155 L C 2.904 179.636 176.870 -0.230 0.000 1.073 155 L CA 1.855 56.590 54.840 -0.174 0.000 0.744 155 L CB -0.352 41.602 42.059 -0.176 0.000 0.898 155 L HN 0.387 nan 8.230 nan 0.000 0.435 156 S N 0.142 115.686 115.700 -0.260 0.000 2.423 156 S HA -0.282 4.190 4.470 0.004 0.000 0.238 156 S C 1.681 176.106 174.600 -0.291 0.000 1.028 156 S CA 1.686 59.619 58.200 -0.445 0.000 1.000 156 S CB -0.415 62.685 63.200 -0.167 0.000 0.797 156 S HN 0.709 nan 8.310 nan 0.000 0.487 157 R N 0.313 120.702 120.500 -0.184 0.000 2.502 157 R HA 0.343 4.685 4.340 0.004 0.000 0.174 157 R C 0.992 177.234 176.300 -0.097 0.000 1.201 157 R CA 0.268 56.285 56.100 -0.137 0.000 1.151 157 R CB -0.751 29.484 30.300 -0.107 0.000 1.202 157 R HN 0.137 nan 8.270 nan 0.000 0.509 158 D N 0.849 121.206 120.400 -0.072 0.000 2.403 158 D HA 0.015 4.657 4.640 0.004 0.000 0.227 158 D C 1.319 177.619 176.300 -0.001 0.000 0.995 158 D CA 1.014 55.003 54.000 -0.019 0.000 0.928 158 D CB 0.324 41.141 40.800 0.028 0.000 0.887 158 D HN 0.449 nan 8.370 nan 0.000 0.529 159 I N -1.093 119.453 120.570 -0.040 0.000 4.983 159 I HA -0.014 4.158 4.170 0.004 0.000 0.346 159 I C 1.360 177.450 176.117 -0.046 0.000 1.261 159 I CA 0.009 61.297 61.300 -0.021 0.000 1.406 159 I CB 0.996 38.994 38.000 -0.003 0.000 1.529 159 I HN -0.064 nan 8.210 nan 0.000 0.524 160 L N 0.172 121.334 121.223 -0.102 0.000 2.467 160 L HA 0.212 4.554 4.340 0.004 0.000 0.213 160 L C 2.205 179.015 176.870 -0.100 0.000 1.053 160 L CA 1.347 56.116 54.840 -0.117 0.000 0.847 160 L CB 0.075 41.975 42.059 -0.264 0.000 1.075 160 L HN 0.144 nan 8.230 nan 0.000 0.479 161 S N 0.559 116.186 115.700 -0.122 0.000 2.407 161 S HA -0.250 4.222 4.470 0.004 0.000 0.235 161 S C 1.748 176.299 174.600 -0.082 0.000 1.036 161 S CA 1.679 59.807 58.200 -0.120 0.000 1.013 161 S CB -0.069 63.068 63.200 -0.104 0.000 0.820 161 S HN 0.494 nan 8.310 nan 0.000 0.476 162 K N 0.599 120.968 120.400 -0.052 0.000 1.975 162 K HA -0.024 4.299 4.320 0.004 0.000 0.224 162 K C 1.383 177.970 176.600 -0.022 0.000 1.038 162 K CA 1.733 58.002 56.287 -0.031 0.000 1.009 162 K CB -0.415 32.076 32.500 -0.016 0.000 0.750 162 K HN 0.411 nan 8.250 nan 0.000 0.445 163 I N 2.294 122.861 120.570 -0.005 0.000 3.832 163 I HA -0.018 4.154 4.170 0.004 0.000 0.324 163 I C 0.679 176.821 176.117 0.040 0.000 1.447 163 I CA -0.436 60.872 61.300 0.014 0.000 1.242 163 I CB -0.755 37.256 38.000 0.018 0.000 1.212 163 I HN 0.267 nan 8.210 nan 0.000 0.415 164 N N 1.763 120.481 118.700 0.030 0.000 2.069 164 N HA -0.239 4.503 4.740 0.004 0.000 0.191 164 N C 1.109 176.737 175.510 0.196 0.000 1.031 164 N CA 1.118 54.237 53.050 0.116 0.000 0.852 164 N CB -0.626 37.831 38.487 -0.050 0.000 1.018 164 N HN 0.532 nan 8.380 nan 0.000 0.423 165 Q N 1.108 120.968 119.800 0.099 0.000 2.428 165 Q HA 0.078 4.420 4.340 0.004 0.000 0.276 165 Q C -1.748 174.320 176.000 0.113 0.000 1.059 165 Q CA -0.731 55.143 55.803 0.118 0.000 0.923 165 Q CB -0.360 28.409 28.738 0.053 0.000 1.283 165 Q HN 0.146 nan 8.270 nan 0.000 0.447 166 P HA -0.106 nan 4.420 nan 0.000 0.222 166 P C -0.070 177.365 177.300 0.226 0.000 1.147 166 P CA 1.175 64.352 63.100 0.128 0.000 0.790 166 P CB -0.194 31.562 31.700 0.094 0.000 0.780 167 Y N -1.805 118.528 120.300 0.055 0.000 4.897 167 Y HA -0.370 4.182 4.550 0.004 0.000 0.263 167 Y C 1.826 177.787 175.900 0.102 0.000 0.945 167 Y CA 1.438 59.580 58.100 0.070 0.000 1.858 167 Y CB -1.831 36.652 38.460 0.038 0.000 1.296 167 Y HN -0.029 nan 8.280 nan 0.000 0.490 168 Q N 1.178 121.047 119.800 0.115 0.000 2.181 168 Q HA -0.283 4.059 4.340 0.004 0.000 0.205 168 Q C 2.047 178.043 176.000 -0.006 0.000 0.980 168 Q CA 2.179 58.023 55.803 0.068 0.000 0.862 168 Q CB -0.099 28.685 28.738 0.077 0.000 0.905 168 Q HN 0.599 nan 8.270 nan 0.000 0.429 169 K N 0.152 120.548 120.400 -0.006 0.000 2.034 169 K HA -0.195 4.127 4.320 0.004 0.000 0.214 169 K C 1.781 178.359 176.600 -0.037 0.000 1.051 169 K CA 1.962 58.265 56.287 0.026 0.000 0.931 169 K CB -0.928 31.638 32.500 0.109 0.000 0.715 169 K HN 0.308 nan 8.250 nan 0.000 0.446 170 F N -0.242 119.506 119.950 -0.337 0.000 2.416 170 F HA 0.064 4.594 4.527 0.004 0.000 0.296 170 F C 1.693 177.285 175.800 -0.347 0.000 1.099 170 F CA 0.315 58.011 58.000 -0.506 0.000 1.427 170 F CB -0.125 38.493 39.000 -0.637 0.000 1.079 170 F HN 0.083 nan 8.300 nan 0.000 0.536 171 L N 1.380 122.522 121.223 -0.135 0.000 2.081 171 L HA -0.243 4.100 4.340 0.004 0.000 0.212 171 L C 1.914 178.754 176.870 -0.050 0.000 1.080 171 L CA 2.556 57.403 54.840 0.012 0.000 0.754 171 L CB -1.052 41.086 42.059 0.133 0.000 0.893 171 L HN 0.384 nan 8.230 nan 0.000 0.433 172 D N -2.028 118.319 120.400 -0.089 0.000 2.183 172 D HA -0.160 4.482 4.640 0.004 0.000 0.203 172 D C 2.088 178.321 176.300 -0.111 0.000 0.969 172 D CA 1.179 55.145 54.000 -0.055 0.000 0.842 172 D CB -0.838 39.945 40.800 -0.029 0.000 0.957 172 D HN 0.227 nan 8.370 nan 0.000 0.484 173 V N 0.018 119.770 119.914 -0.271 0.000 2.591 173 V HA -0.015 4.107 4.120 0.004 0.000 0.249 173 V C 2.208 178.145 176.094 -0.262 0.000 1.053 173 V CA 0.828 62.947 62.300 -0.303 0.000 1.068 173 V CB -0.352 31.179 31.823 -0.486 0.000 0.689 173 V HN 0.313 nan 8.190 nan 0.000 0.462 174 L N 0.320 121.341 121.223 -0.336 0.000 2.131 174 L HA -0.169 4.174 4.340 0.004 0.000 0.210 174 L C 2.372 179.402 176.870 0.267 0.000 1.092 174 L CA 1.790 56.606 54.840 -0.041 0.000 0.759 174 L CB -0.444 41.596 42.059 -0.031 0.000 0.903 174 L HN 0.427 nan 8.230 nan 0.000 0.435 175 N N -0.609 118.207 118.700 0.194 0.000 2.080 175 N HA -0.162 4.580 4.740 0.004 0.000 0.189 175 N C 1.680 177.250 175.510 0.100 0.000 1.036 175 N CA 2.033 55.214 53.050 0.219 0.000 0.846 175 N CB -0.658 37.908 38.487 0.132 0.000 1.015 175 N HN 0.317 nan 8.380 nan 0.000 0.423 176 T N 2.135 116.711 114.554 0.037 0.000 2.760 176 T HA -0.099 4.253 4.350 0.004 0.000 0.269 176 T C 2.071 176.768 174.700 -0.004 0.000 1.047 176 T CA 0.877 62.977 62.100 0.001 0.000 1.139 176 T CB -0.215 68.642 68.868 -0.018 0.000 0.855 176 T HN 0.235 nan 8.240 nan 0.000 0.471 177 I N 0.439 121.017 120.570 0.013 0.000 2.202 177 I HA -0.130 4.042 4.170 0.004 0.000 0.242 177 I C 2.560 178.648 176.117 -0.049 0.000 1.091 177 I CA 1.035 62.293 61.300 -0.070 0.000 1.368 177 I CB -0.313 37.579 38.000 -0.180 0.000 1.058 177 I HN 0.115 nan 8.210 nan 0.000 0.410 178 K N 2.341 122.838 120.400 0.162 0.000 1.969 178 K HA -0.173 4.149 4.320 0.004 0.000 0.216 178 K C 0.678 177.255 176.600 -0.038 0.000 1.048 178 K CA 1.641 58.011 56.287 0.138 0.000 0.948 178 K CB -0.501 31.894 32.500 -0.174 0.000 0.726 178 K HN 0.379 nan 8.250 nan 0.000 0.442 179 N N 0.843 119.496 118.700 -0.078 0.000 2.500 179 N HA 0.432 5.174 4.740 0.004 0.000 0.236 179 N C -1.348 174.133 175.510 -0.049 0.000 1.022 179 N CA 0.106 53.110 53.050 -0.077 0.000 0.935 179 N CB 1.056 39.487 38.487 -0.095 0.000 1.147 179 N HN 0.342 nan 8.380 nan 0.000 0.512 180 A N 1.212 124.005 122.820 -0.045 0.000 2.571 180 A HA 0.459 4.782 4.320 0.004 0.000 0.296 180 A C -0.396 177.167 177.584 -0.035 0.000 1.005 180 A CA -0.777 51.238 52.037 -0.037 0.000 0.682 180 A CB -0.137 18.841 19.000 -0.037 0.000 1.292 180 A HN 0.829 nan 8.150 nan 0.000 0.420 181 S N 1.372 117.054 115.700 -0.030 0.000 2.566 181 S HA 0.451 4.923 4.470 0.004 0.000 0.280 181 S C -0.252 174.331 174.600 -0.028 0.000 1.343 181 S CA 0.782 58.967 58.200 -0.026 0.000 1.036 181 S CB 0.081 63.267 63.200 -0.024 0.000 0.866 181 S HN 1.475 nan 8.310 nan 0.000 0.526 182 D N 0.428 120.815 120.400 -0.022 0.000 5.036 182 D HA -0.111 4.531 4.640 0.004 0.000 0.231 182 D C 0.826 177.112 176.300 -0.022 0.000 1.396 182 D CA 0.919 54.909 54.000 -0.016 0.000 1.180 182 D CB -1.220 39.569 40.800 -0.019 0.000 0.614 182 D HN 0.726 nan 8.370 nan 0.000 0.300 183 S N 0.671 116.362 115.700 -0.015 0.000 2.489 183 S HA -0.111 4.361 4.470 0.004 0.000 0.228 183 S C 1.326 175.905 174.600 -0.035 0.000 0.995 183 S CA 0.719 58.904 58.200 -0.025 0.000 0.934 183 S CB 0.356 63.552 63.200 -0.006 0.000 0.771 183 S HN 0.380 nan 8.310 nan 0.000 0.522 184 D N 2.921 123.322 120.400 0.002 0.000 2.204 184 D HA -0.148 4.494 4.640 0.004 0.000 0.189 184 D C 2.182 178.461 176.300 -0.034 0.000 1.006 184 D CA 1.823 55.840 54.000 0.029 0.000 0.855 184 D CB -1.271 39.646 40.800 0.195 0.000 0.946 184 D HN 0.545 nan 8.370 nan 0.000 0.448 185 G N 0.790 109.563 108.800 -0.045 0.000 2.505 185 G HA2 -0.353 3.610 3.960 0.004 0.000 0.220 185 G HA3 -0.353 3.610 3.960 0.004 0.000 0.220 185 G C 1.406 176.146 174.900 -0.268 0.000 1.145 185 G CA 1.539 46.566 45.100 -0.122 0.000 0.761 185 G HN 0.529 nan 8.290 nan 0.000 0.571 186 Q N -0.613 118.981 119.800 -0.344 0.000 2.424 186 Q HA 0.083 4.425 4.340 0.004 0.000 0.204 186 Q C 1.105 177.028 176.000 -0.129 0.000 0.933 186 Q CA 0.909 56.390 55.803 -0.537 0.000 0.929 186 Q CB 0.135 28.534 28.738 -0.566 0.000 1.037 186 Q HN 0.253 nan 8.270 nan 0.000 0.511 187 D N 0.750 121.105 120.400 -0.076 0.000 2.323 187 D HA -0.026 4.616 4.640 0.004 0.000 0.209 187 D C 1.567 177.854 176.300 -0.021 0.000 0.973 187 D CA 0.388 54.380 54.000 -0.012 0.000 0.874 187 D CB 0.408 41.196 40.800 -0.021 0.000 0.930 187 D HN 0.259 nan 8.370 nan 0.000 0.521 188 L N -0.512 120.665 121.223 -0.076 0.000 2.221 188 L HA 0.151 4.493 4.340 0.004 0.000 0.202 188 L C 1.696 178.567 176.870 0.002 0.000 1.074 188 L CA 1.096 55.880 54.840 -0.094 0.000 0.795 188 L CB 0.126 42.053 42.059 -0.220 0.000 0.960 188 L HN -0.101 nan 8.230 nan 0.000 0.458 189 L N -1.931 119.301 121.223 0.015 0.000 2.500 189 L HA 0.194 4.537 4.340 0.004 0.000 0.219 189 L C 0.082 177.169 176.870 0.361 0.000 1.057 189 L CA -0.383 54.549 54.840 0.153 0.000 0.854 189 L CB 0.034 42.174 42.059 0.134 0.000 1.078 189 L HN -0.028 nan 8.230 nan 0.000 0.480 190 F N 1.374 121.366 119.950 0.070 0.000 2.382 190 F HA 0.239 4.768 4.527 0.003 0.000 0.331 190 F C 1.256 177.096 175.800 0.065 0.000 1.121 190 F CA -1.593 56.451 58.000 0.074 0.000 1.183 190 F CB 0.661 39.718 39.000 0.094 0.000 1.207 190 F HN -0.066 nan 8.300 nan 0.000 0.555 191 T N -1.270 113.410 114.554 0.211 0.000 2.816 191 T HA 0.090 4.442 4.350 0.004 0.000 0.282 191 T C 0.835 175.616 174.700 0.134 0.000 0.993 191 T CA -0.712 61.468 62.100 0.134 0.000 0.994 191 T CB 0.477 69.389 68.868 0.073 0.000 1.025 191 T HN 0.411 nan 8.240 nan 0.000 0.529 192 N N 0.397 119.161 118.700 0.106 0.000 2.601 192 N HA -0.008 4.734 4.740 0.004 0.000 0.201 192 N C 1.107 176.671 175.510 0.090 0.000 1.355 192 N CA 0.442 53.550 53.050 0.098 0.000 0.880 192 N CB -0.372 38.163 38.487 0.080 0.000 1.071 192 N HN 0.698 nan 8.380 nan 0.000 0.454 193 Q N -1.339 118.512 119.800 0.084 0.000 2.618 193 Q HA 0.245 4.588 4.340 0.004 0.000 0.209 193 Q C 1.742 177.790 176.000 0.080 0.000 0.797 193 Q CA -0.146 55.699 55.803 0.070 0.000 0.888 193 Q CB -0.090 28.670 28.738 0.036 0.000 1.244 193 Q HN 0.186 nan 8.270 nan 0.000 0.626 194 L N 1.556 122.783 121.223 0.007 0.000 2.129 194 L HA -0.194 4.149 4.340 0.004 0.000 0.212 194 L C 2.116 179.123 176.870 0.228 0.000 1.087 194 L CA 1.321 56.152 54.840 -0.015 0.000 0.757 194 L CB -0.669 41.114 42.059 -0.460 0.000 0.896 194 L HN 0.201 nan 8.230 nan 0.000 0.434 195 K N 0.829 121.388 120.400 0.264 0.000 2.057 195 K HA -0.201 4.121 4.320 0.004 0.000 0.207 195 K C 1.846 178.553 176.600 0.177 0.000 1.049 195 K CA 1.909 58.371 56.287 0.291 0.000 0.931 195 K CB -0.174 32.466 32.500 0.234 0.000 0.714 195 K HN 0.566 nan 8.250 nan 0.000 0.440 196 E N 0.569 120.860 120.200 0.152 0.000 2.489 196 E HA -0.091 4.261 4.350 0.004 0.000 0.193 196 E C 0.190 176.874 176.600 0.140 0.000 1.057 196 E CA -0.019 56.451 56.400 0.116 0.000 0.866 196 E CB -0.223 29.538 29.700 0.101 0.000 0.916 196 E HN 0.244 nan 8.360 nan 0.000 0.500 197 H N 2.668 121.781 119.070 0.072 0.000 3.215 197 H HA 0.102 4.660 4.556 0.003 0.000 0.253 197 H C -1.830 173.513 175.328 0.025 0.000 1.102 197 H CA -2.166 53.928 56.048 0.075 0.000 1.482 197 H CB 0.892 30.710 29.762 0.093 0.000 1.542 197 H HN -0.075 nan 8.280 nan 0.000 0.498 198 P HA -0.130 nan 4.420 nan 0.000 0.213 198 P C 0.166 177.221 177.300 -0.407 0.000 1.170 198 P CA 1.375 64.337 63.100 -0.228 0.000 0.902 198 P CB -0.046 31.590 31.700 -0.107 0.000 0.789 199 T N 1.279 115.496 114.554 -0.562 0.000 2.937 199 T HA 0.051 4.403 4.350 0.004 0.000 0.316 199 T C 0.200 174.604 174.700 -0.494 0.000 1.079 199 T CA -0.017 61.833 62.100 -0.417 0.000 1.131 199 T CB -0.433 68.336 68.868 -0.165 0.000 1.000 199 T HN 0.237 nan 8.240 nan 0.000 0.549 200 D N 0.497 120.748 120.400 -0.248 0.000 2.346 200 D HA 0.050 4.692 4.640 0.004 0.000 0.236 200 D C -0.491 175.790 176.300 -0.031 0.000 1.259 200 D CA -0.331 53.517 54.000 -0.252 0.000 0.898 200 D CB 0.109 40.843 40.800 -0.110 0.000 1.178 200 D HN 0.262 nan 8.370 nan 0.000 0.457 201 F N 0.336 120.356 119.950 0.117 0.000 2.445 201 F HA 0.229 4.758 4.527 0.003 0.000 0.359 201 F C 0.700 176.637 175.800 0.229 0.000 1.101 201 F CA -1.011 57.086 58.000 0.163 0.000 1.177 201 F CB 0.469 39.493 39.000 0.041 0.000 1.110 201 F HN 0.141 nan 8.300 nan 0.000 0.522 202 S N 2.031 118.091 115.700 0.600 0.000 2.565 202 S HA 0.202 4.674 4.470 0.004 0.000 0.276 202 S C 0.959 175.745 174.600 0.311 0.000 1.326 202 S CA -0.890 57.539 58.200 0.382 0.000 1.045 202 S CB 1.395 64.783 63.200 0.313 0.000 0.918 202 S HN 0.572 nan 8.310 nan 0.000 0.505 203 V N 0.306 120.341 119.914 0.202 0.000 3.564 203 V HA 0.036 4.159 4.120 0.004 0.000 0.283 203 V C 1.093 177.258 176.094 0.120 0.000 1.227 203 V CA 1.078 63.476 62.300 0.163 0.000 1.217 203 V CB -1.652 30.247 31.823 0.127 0.000 0.994 203 V HN 1.013 nan 8.190 nan 0.000 0.446 204 E N -1.735 118.532 120.200 0.112 0.000 2.474 204 E HA 0.082 4.435 4.350 0.004 0.000 0.215 204 E C 1.577 178.177 176.600 0.000 0.000 0.867 204 E CA -0.280 56.135 56.400 0.024 0.000 1.135 204 E CB -0.401 29.279 29.700 -0.033 0.000 1.147 204 E HN 0.435 nan 8.360 nan 0.000 0.534 205 F N 3.167 123.109 119.950 -0.013 0.000 2.120 205 F HA -0.169 4.360 4.527 0.003 0.000 0.300 205 F C 2.456 178.200 175.800 -0.094 0.000 1.095 205 F CA 1.989 59.948 58.000 -0.069 0.000 1.249 205 F CB -0.117 38.826 39.000 -0.096 0.000 0.995 205 F HN 0.062 nan 8.300 nan 0.000 0.480 206 L N -1.413 119.889 121.223 0.132 0.000 2.127 206 L HA -0.189 4.154 4.340 0.004 0.000 0.211 206 L C 1.760 178.587 176.870 -0.071 0.000 1.089 206 L CA 1.597 56.440 54.840 0.006 0.000 0.757 206 L CB -0.885 41.181 42.059 0.011 0.000 0.899 206 L HN 0.222 nan 8.230 nan 0.000 0.434 207 E N 0.503 120.674 120.200 -0.049 0.000 2.005 207 E HA -0.255 4.098 4.350 0.004 0.000 0.191 207 E C 2.226 178.783 176.600 -0.072 0.000 0.987 207 E CA 1.210 57.565 56.400 -0.074 0.000 0.814 207 E CB -0.319 29.345 29.700 -0.060 0.000 0.772 207 E HN 0.582 nan 8.360 nan 0.000 0.453 208 Q N 0.713 120.466 119.800 -0.079 0.000 2.152 208 Q HA -0.164 4.179 4.340 0.004 0.000 0.206 208 Q C 0.009 175.979 176.000 -0.050 0.000 0.985 208 Q CA 1.174 56.925 55.803 -0.087 0.000 0.863 208 Q CB 0.154 28.795 28.738 -0.162 0.000 0.904 208 Q HN 0.105 nan 8.270 nan 0.000 0.422 209 N N 0.298 118.989 118.700 -0.014 0.000 2.765 209 N HA 0.060 4.803 4.740 0.004 0.000 0.277 209 N C -0.117 175.371 175.510 -0.037 0.000 1.750 209 N CA 0.385 53.437 53.050 0.003 0.000 0.827 209 N CB 1.380 39.917 38.487 0.083 0.000 1.200 209 N HN 0.179 nan 8.380 nan 0.000 0.494 210 S N -0.585 115.069 115.700 -0.076 0.000 2.447 210 S HA -0.150 4.322 4.470 0.004 0.000 0.233 210 S C 1.670 176.214 174.600 -0.092 0.000 1.006 210 S CA 0.749 58.875 58.200 -0.124 0.000 0.957 210 S CB 0.054 63.160 63.200 -0.156 0.000 0.773 210 S HN 0.357 nan 8.310 nan 0.000 0.507 211 N N 2.398 121.062 118.700 -0.060 0.000 2.022 211 N HA -0.166 4.576 4.740 0.004 0.000 0.194 211 N C 1.716 177.212 175.510 -0.024 0.000 1.057 211 N CA 2.077 55.104 53.050 -0.038 0.000 0.849 211 N CB -0.489 37.984 38.487 -0.023 0.000 1.044 211 N HN 0.354 nan 8.380 nan 0.000 0.424 212 E N 0.195 120.378 120.200 -0.029 0.000 2.058 212 E HA -0.134 4.219 4.350 0.004 0.000 0.194 212 E C 2.144 178.723 176.600 -0.035 0.000 0.997 212 E CA 1.541 57.919 56.400 -0.036 0.000 0.801 212 E CB -0.885 28.763 29.700 -0.087 0.000 0.746 212 E HN 0.533 nan 8.360 nan 0.000 0.450 213 V N 0.699 120.579 119.914 -0.056 0.000 2.688 213 V HA -0.259 3.863 4.120 0.004 0.000 0.256 213 V C 2.199 178.328 176.094 0.058 0.000 1.084 213 V CA 2.255 64.553 62.300 -0.003 0.000 1.103 213 V CB -0.913 30.919 31.823 0.014 0.000 0.688 213 V HN 0.315 nan 8.190 nan 0.000 0.480 214 Q N -0.490 119.318 119.800 0.013 0.000 2.376 214 Q HA 0.018 4.360 4.340 0.004 0.000 0.206 214 Q C 1.972 178.048 176.000 0.126 0.000 0.921 214 Q CA 0.809 56.623 55.803 0.018 0.000 0.911 214 Q CB -0.317 28.375 28.738 -0.077 0.000 1.032 214 Q HN 0.688 nan 8.270 nan 0.000 0.510 215 E N 1.174 121.448 120.200 0.123 0.000 2.058 215 E HA -0.165 4.187 4.350 0.004 0.000 0.194 215 E C 2.151 178.903 176.600 0.252 0.000 0.997 215 E CA 1.671 58.197 56.400 0.210 0.000 0.801 215 E CB -0.049 29.753 29.700 0.171 0.000 0.746 215 E HN 0.165 nan 8.360 nan 0.000 0.450 216 V N 1.243 121.287 119.914 0.216 0.000 2.231 216 V HA -0.294 3.828 4.120 0.004 0.000 0.248 216 V C 2.083 178.355 176.094 0.296 0.000 1.054 216 V CA 2.189 64.654 62.300 0.274 0.000 1.015 216 V CB -0.589 31.436 31.823 0.336 0.000 0.638 216 V HN 0.278 nan 8.190 nan 0.000 0.444 217 F N 1.055 121.063 119.950 0.097 0.000 2.154 217 F HA -0.260 4.269 4.527 0.004 0.000 0.301 217 F C 2.213 178.071 175.800 0.096 0.000 1.087 217 F CA 1.708 59.694 58.000 -0.023 0.000 1.274 217 F CB -0.412 38.386 39.000 -0.336 0.000 1.009 217 F HN 0.094 nan 8.300 nan 0.000 0.485 218 A N 0.294 123.314 122.820 0.332 0.000 1.877 218 A HA -0.189 4.133 4.320 0.004 0.000 0.216 218 A C 2.251 180.042 177.584 0.345 0.000 1.186 218 A CA 1.855 54.114 52.037 0.371 0.000 0.620 218 A CB -0.651 18.630 19.000 0.469 0.000 0.822 218 A HN 0.452 nan 8.150 nan 0.000 0.443 219 K N -0.356 120.145 120.400 0.168 0.000 1.973 219 K HA -0.078 4.244 4.320 0.004 0.000 0.212 219 K C 2.375 179.065 176.600 0.149 0.000 1.047 219 K CA 1.199 57.454 56.287 -0.053 0.000 0.937 219 K CB -0.464 32.004 32.500 -0.054 0.000 0.721 219 K HN 0.400 nan 8.250 nan 0.000 0.440 220 A N 1.409 124.357 122.820 0.214 0.000 1.958 220 A HA -0.233 4.089 4.320 0.004 0.000 0.221 220 A C 2.034 179.719 177.584 0.167 0.000 1.178 220 A CA 1.627 53.805 52.037 0.234 0.000 0.642 220 A CB -0.827 18.287 19.000 0.189 0.000 0.816 220 A HN 0.414 nan 8.150 nan 0.000 0.453 221 F N 0.923 120.799 119.950 -0.124 0.000 2.075 221 F HA -0.064 4.465 4.527 0.004 0.000 0.297 221 F C 2.535 178.337 175.800 0.004 0.000 1.113 221 F CA 1.318 59.222 58.000 -0.160 0.000 1.218 221 F CB -0.688 38.142 39.000 -0.282 0.000 0.984 221 F HN 0.260 nan 8.300 nan 0.000 0.472 222 A N -0.209 122.584 122.820 -0.045 0.000 1.873 222 A HA -0.257 4.065 4.320 0.004 0.000 0.218 222 A C 2.108 179.522 177.584 -0.283 0.000 1.193 222 A CA 2.086 54.003 52.037 -0.201 0.000 0.629 222 A CB -1.710 17.188 19.000 -0.169 0.000 0.826 222 A HN 0.561 nan 8.150 nan 0.000 0.447 223 Y N -2.064 118.193 120.300 -0.071 0.000 2.181 223 Y HA -0.227 4.326 4.550 0.003 0.000 0.288 223 Y C 2.354 178.256 175.900 0.003 0.000 1.146 223 Y CA 1.658 59.754 58.100 -0.007 0.000 1.164 223 Y CB -0.930 37.566 38.460 0.060 0.000 0.982 223 Y HN 0.519 nan 8.280 nan 0.000 0.515 224 Y N -0.072 120.255 120.300 0.046 0.000 2.224 224 Y HA -0.237 4.316 4.550 0.004 0.000 0.289 224 Y C 2.071 177.875 175.900 -0.160 0.000 1.146 224 Y CA 1.210 59.315 58.100 0.008 0.000 1.182 224 Y CB -0.270 38.186 38.460 -0.007 0.000 0.983 224 Y HN -0.023 nan 8.280 nan 0.000 0.524 225 I N 0.255 120.656 120.570 -0.282 0.000 2.162 225 I HA -0.184 3.988 4.170 0.004 0.000 0.238 225 I C 1.073 176.850 176.117 -0.567 0.000 1.076 225 I CA 1.032 62.010 61.300 -0.536 0.000 1.353 225 I CB -1.477 35.959 38.000 -0.940 0.000 1.063 225 I HN 0.142 nan 8.210 nan 0.000 0.408 226 E N 2.791 122.671 120.200 -0.532 0.000 2.463 226 E HA -0.075 4.278 4.350 0.004 0.000 0.248 226 E C -1.605 174.930 176.600 -0.109 0.000 1.106 226 E CA -1.412 54.819 56.400 -0.282 0.000 0.946 226 E CB 0.903 30.546 29.700 -0.095 0.000 0.971 226 E HN 0.092 nan 8.360 nan 0.000 0.478 227 P HA -0.198 nan 4.420 nan 0.000 0.216 227 P C 0.835 178.109 177.300 -0.043 0.000 1.154 227 P CA 1.571 64.613 63.100 -0.097 0.000 0.865 227 P CB 0.264 31.927 31.700 -0.062 0.000 0.789 228 Q N -2.381 117.431 119.800 0.020 0.000 2.269 228 Q HA -0.095 4.248 4.340 0.004 0.000 0.201 228 Q C 1.478 177.454 176.000 -0.040 0.000 0.946 228 Q CA 0.912 56.708 55.803 -0.011 0.000 0.877 228 Q CB -0.449 28.284 28.738 -0.008 0.000 0.963 228 Q HN 0.503 nan 8.270 nan 0.000 0.472 229 H N -0.245 118.846 119.070 0.034 0.000 2.539 229 H HA 0.103 4.661 4.556 0.004 0.000 0.267 229 H C 1.666 177.049 175.328 0.092 0.000 0.982 229 H CA 0.229 56.350 56.048 0.121 0.000 1.146 229 H CB 0.233 30.140 29.762 0.240 0.000 1.382 229 H HN 0.090 nan 8.280 nan 0.000 0.577 230 R N 0.748 121.291 120.500 0.071 0.000 2.064 230 R HA -0.134 4.209 4.340 0.004 0.000 0.228 230 R C 1.063 177.317 176.300 -0.077 0.000 1.144 230 R CA 2.045 58.136 56.100 -0.015 0.000 0.932 230 R CB -0.005 30.201 30.300 -0.157 0.000 0.833 230 R HN 0.205 nan 8.270 nan 0.000 0.429 231 D N 0.062 120.379 120.400 -0.138 0.000 2.190 231 D HA -0.162 4.480 4.640 0.004 0.000 0.200 231 D C 1.892 178.097 176.300 -0.159 0.000 0.992 231 D CA 1.264 55.136 54.000 -0.214 0.000 0.854 231 D CB -0.179 40.525 40.800 -0.161 0.000 0.936 231 D HN 0.099 nan 8.370 nan 0.000 0.462 232 V N 0.601 120.487 119.914 -0.048 0.000 2.282 232 V HA -0.255 3.868 4.120 0.004 0.000 0.249 232 V C 2.378 178.509 176.094 0.061 0.000 1.057 232 V CA 1.362 63.698 62.300 0.060 0.000 1.032 232 V CB -0.530 31.337 31.823 0.074 0.000 0.645 232 V HN 0.192 nan 8.190 nan 0.000 0.447 233 L N 0.055 121.278 121.223 0.001 0.000 2.017 233 L HA -0.223 4.120 4.340 0.004 0.000 0.208 233 L C 2.564 179.425 176.870 -0.015 0.000 1.073 233 L CA 2.391 57.247 54.840 0.027 0.000 0.745 233 L CB -0.931 41.235 42.059 0.180 0.000 0.894 233 L HN 0.442 nan 8.230 nan 0.000 0.432 234 Q N -1.258 118.375 119.800 -0.278 0.000 2.248 234 Q HA -0.250 4.093 4.340 0.004 0.000 0.208 234 Q C 2.082 177.926 176.000 -0.259 0.000 0.984 234 Q CA 2.079 57.543 55.803 -0.564 0.000 0.875 234 Q CB -0.094 27.936 28.738 -1.181 0.000 0.910 234 Q HN 0.549 nan 8.270 nan 0.000 0.433 235 L N -1.099 119.995 121.223 -0.215 0.000 2.185 235 L HA 0.000 4.342 4.340 0.004 0.000 0.198 235 L C 1.618 178.334 176.870 -0.257 0.000 1.079 235 L CA 1.349 56.029 54.840 -0.268 0.000 0.780 235 L CB -0.444 41.383 42.059 -0.387 0.000 0.955 235 L HN 0.155 nan 8.230 nan 0.000 0.462 236 Y N -0.153 120.080 120.300 -0.112 0.000 2.337 236 Y HA 0.267 4.819 4.550 0.004 0.000 0.293 236 Y C 1.280 177.122 175.900 -0.097 0.000 1.123 236 Y CA 0.587 58.623 58.100 -0.106 0.000 1.201 236 Y CB -0.212 38.170 38.460 -0.130 0.000 1.011 236 Y HN 0.249 nan 8.280 nan 0.000 0.545 237 A N -0.435 122.424 122.820 0.063 0.000 3.159 237 A HA 0.414 4.736 4.320 0.004 0.000 0.330 237 A C -2.159 175.475 177.584 0.083 0.000 1.032 237 A CA -1.176 50.883 52.037 0.036 0.000 0.841 237 A CB 0.146 19.157 19.000 0.019 0.000 1.093 237 A HN -0.007 nan 8.150 nan 0.000 0.478 238 P HA -0.157 nan 4.420 nan 0.000 0.216 238 P C 1.183 178.598 177.300 0.192 0.000 1.150 238 P CA 1.345 64.518 63.100 0.122 0.000 0.837 238 P CB 0.502 32.235 31.700 0.054 0.000 0.786 239 E N -0.402 119.862 120.200 0.106 0.000 2.028 239 E HA -0.081 4.271 4.350 0.004 0.000 0.191 239 E C 2.193 178.859 176.600 0.109 0.000 0.988 239 E CA 1.409 57.858 56.400 0.082 0.000 0.799 239 E CB -1.321 28.385 29.700 0.011 0.000 0.755 239 E HN 0.052 nan 8.360 nan 0.000 0.447 240 A N 0.235 123.116 122.820 0.102 0.000 1.917 240 A HA -0.219 4.104 4.320 0.004 0.000 0.219 240 A C 2.182 179.910 177.584 0.240 0.000 1.182 240 A CA 1.701 53.825 52.037 0.145 0.000 0.633 240 A CB -0.874 18.206 19.000 0.135 0.000 0.819 240 A HN 0.395 nan 8.150 nan 0.000 0.448 241 F N 0.990 121.016 119.950 0.125 0.000 2.128 241 F HA -0.113 4.417 4.527 0.004 0.000 0.295 241 F C 1.857 177.740 175.800 0.139 0.000 1.100 241 F CA 1.809 59.906 58.000 0.163 0.000 1.260 241 F CB -0.403 38.690 39.000 0.155 0.000 1.009 241 F HN 0.241 nan 8.300 nan 0.000 0.476 242 N N -0.539 118.196 118.700 0.059 0.000 2.192 242 N HA -0.280 4.462 4.740 0.004 0.000 0.188 242 N C 1.644 177.099 175.510 -0.091 0.000 1.013 242 N CA 1.790 54.803 53.050 -0.061 0.000 0.863 242 N CB -0.566 37.985 38.487 0.107 0.000 0.990 242 N HN 0.636 nan 8.380 nan 0.000 0.430 243 Y N -0.397 119.830 120.300 -0.121 0.000 2.230 243 Y HA 0.089 4.641 4.550 0.004 0.000 0.294 243 Y C 2.233 178.073 175.900 -0.099 0.000 1.120 243 Y CA 1.011 59.075 58.100 -0.060 0.000 1.129 243 Y CB -0.528 37.930 38.460 -0.003 0.000 1.040 243 Y HN -0.042 nan 8.280 nan 0.000 0.519 244 M N 1.158 120.613 119.600 -0.242 0.000 2.346 244 M HA -0.151 4.331 4.480 0.004 0.000 0.263 244 M C 1.497 177.288 176.300 -0.849 0.000 1.064 244 M CA 1.915 56.880 55.300 -0.558 0.000 1.083 244 M CB -0.574 31.764 32.600 -0.437 0.000 1.399 244 M HN 0.469 nan 8.290 nan 0.000 0.435 245 D N -0.195 119.762 120.400 -0.738 0.000 2.085 245 D HA -0.193 4.449 4.640 0.004 0.000 0.199 245 D C 1.923 178.044 176.300 -0.298 0.000 0.981 245 D CA 1.747 55.427 54.000 -0.533 0.000 0.834 245 D CB -0.259 40.172 40.800 -0.615 0.000 0.992 245 D HN 0.444 nan 8.370 nan 0.000 0.457 246 K N -0.672 119.570 120.400 -0.263 0.000 1.991 246 K HA -0.225 4.097 4.320 0.004 0.000 0.212 246 K C 2.301 178.794 176.600 -0.178 0.000 1.049 246 K CA 1.376 57.560 56.287 -0.172 0.000 0.932 246 K CB -0.815 31.607 32.500 -0.130 0.000 0.717 246 K HN 0.189 nan 8.250 nan 0.000 0.441 247 F N 2.624 122.301 119.950 -0.455 0.000 2.050 247 F HA -0.426 4.104 4.527 0.004 0.000 0.294 247 F C 1.970 177.637 175.800 -0.223 0.000 1.113 247 F CA 2.601 60.347 58.000 -0.424 0.000 1.225 247 F CB -0.612 37.983 39.000 -0.675 0.000 0.953 247 F HN 0.258 nan 8.300 nan 0.000 0.501 248 N N 0.055 118.767 118.700 0.019 0.000 2.062 248 N HA -0.163 4.579 4.740 0.004 0.000 0.191 248 N C 1.562 177.035 175.510 -0.061 0.000 1.042 248 N CA 1.614 54.675 53.050 0.018 0.000 0.845 248 N CB -0.599 37.961 38.487 0.122 0.000 1.024 248 N HN 0.392 nan 8.380 nan 0.000 0.424 249 E N 1.407 121.584 120.200 -0.039 0.000 2.396 249 E HA -0.125 4.227 4.350 0.004 0.000 0.200 249 E C 0.818 177.381 176.600 -0.061 0.000 1.023 249 E CA 0.877 57.261 56.400 -0.026 0.000 0.857 249 E CB -0.073 29.624 29.700 -0.004 0.000 0.775 249 E HN 0.677 nan 8.360 nan 0.000 0.525 250 Q N 0.000 119.732 119.800 -0.114 0.000 2.315 250 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 250 Q CA 0.000 55.729 55.803 -0.123 0.000 1.022 250 Q CB 0.000 28.688 28.738 -0.083 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481