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 3kl2_1_A DATA FIRST_RESID 34 DATA SEQUENCE EKLELDPART AIVLIEYQNE FTSDGGVLHG AVADVMQHTG MLANTVAVVD DATA SEQUENCE AARQAGVPIM HAPITFAEGY GELTRHPYGI LKGVVDGKAF VKGTWGAAIV DATA SEQUENCE DELAPVNGDI VIEGKRGLDT FASTNLDFIL RSKGVDTIVL GGFLTNCCVE DATA SEQUENCE STMRTGYERG FRVITLTDCV AATSQEEHNN AISYDFPMFS VPMTSADVIA DATA SEQUENCE ALE 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.609 176.600 0.014 0.000 1.382 34 E CA 0.000 56.408 56.400 0.014 0.000 0.976 34 E CB 0.000 29.707 29.700 0.011 0.000 0.812 35 K N 0.488 120.896 120.400 0.013 0.000 2.138 35 K HA 0.861 5.181 4.320 -0.000 0.000 0.263 35 K C -0.162 176.446 176.600 0.014 0.000 0.965 35 K CA -0.195 56.100 56.287 0.013 0.000 0.868 35 K CB 1.252 33.758 32.500 0.010 0.000 1.083 35 K HN 0.748 nan 8.250 nan 0.000 0.443 36 L N 1.857 123.090 121.223 0.016 0.000 2.290 36 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 36 L C 0.514 177.394 176.870 0.015 0.000 1.078 36 L CA 0.108 54.959 54.840 0.018 0.000 0.815 36 L CB 0.942 43.014 42.059 0.021 0.000 1.162 36 L HN 0.880 nan 8.230 nan 0.000 0.435 37 E N 6.184 126.394 120.200 0.016 0.000 2.151 37 E HA 0.590 4.940 4.350 -0.000 0.000 0.275 37 E C -1.312 175.298 176.600 0.016 0.000 0.936 37 E CA -0.508 55.900 56.400 0.014 0.000 0.777 37 E CB 1.082 30.789 29.700 0.012 0.000 1.108 37 E HN 0.714 nan 8.360 nan 0.000 0.401 38 L N 2.271 123.502 121.223 0.014 0.000 2.322 38 L HA 0.421 4.760 4.340 -0.000 0.000 0.281 38 L C -0.491 176.386 176.870 0.012 0.000 1.014 38 L CA -1.209 53.640 54.840 0.015 0.000 0.815 38 L CB 2.177 44.243 42.059 0.012 0.000 1.247 38 L HN 0.610 nan 8.230 nan 0.000 0.421 39 D N 4.676 125.085 120.400 0.014 0.000 2.313 39 D HA 0.235 4.875 4.640 -0.000 0.000 0.239 39 D C -1.801 174.506 176.300 0.011 0.000 1.142 39 D CA -2.068 51.939 54.000 0.012 0.000 0.847 39 D CB 2.061 42.868 40.800 0.013 0.000 1.082 39 D HN 0.150 nan 8.370 nan 0.000 0.480 40 P HA -0.100 nan 4.420 nan 0.000 0.216 40 P C 0.804 178.107 177.300 0.006 0.000 1.150 40 P CA 1.202 64.304 63.100 0.004 0.000 0.837 40 P CB 0.199 31.900 31.700 0.002 0.000 0.786 41 A N -1.185 121.640 122.820 0.008 0.000 2.209 41 A HA -0.023 4.297 4.320 -0.000 0.000 0.212 41 A C 1.873 179.467 177.584 0.016 0.000 1.158 41 A CA 0.996 53.039 52.037 0.010 0.000 0.742 41 A CB -0.674 18.331 19.000 0.008 0.000 0.790 41 A HN 0.054 nan 8.150 nan 0.000 0.472 42 R N -1.006 119.507 120.500 0.021 0.000 2.600 42 R HA 0.214 4.554 4.340 -0.000 0.000 0.392 42 R C -0.865 175.462 176.300 0.046 0.000 1.032 42 R CA 0.271 56.392 56.100 0.036 0.000 1.139 42 R CB 0.944 31.264 30.300 0.033 0.000 1.400 42 R HN 0.268 nan 8.270 nan 0.000 0.566 43 T N -0.186 114.385 114.554 0.028 0.000 2.900 43 T HA 0.813 5.163 4.350 -0.000 0.000 0.295 43 T C -1.270 173.429 174.700 -0.001 0.000 1.044 43 T CA -0.743 61.368 62.100 0.019 0.000 0.995 43 T CB 2.135 71.010 68.868 0.012 0.000 1.072 43 T HN 0.085 nan 8.240 nan 0.000 0.473 44 A N 2.549 125.358 122.820 -0.018 0.000 2.488 44 A HA 0.684 5.004 4.320 -0.000 0.000 0.295 44 A C -1.173 176.373 177.584 -0.064 0.000 1.045 44 A CA -0.705 51.304 52.037 -0.048 0.000 0.703 44 A CB 0.931 19.893 19.000 -0.062 0.000 1.271 44 A HN 0.675 nan 8.150 nan 0.000 0.400 45 I N 2.595 123.117 120.570 -0.080 0.000 2.365 45 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 45 I C -0.323 175.721 176.117 -0.121 0.000 1.004 45 I CA -0.387 60.859 61.300 -0.090 0.000 1.311 45 I CB 1.094 39.035 38.000 -0.100 0.000 1.401 45 I HN 0.302 nan 8.210 nan 0.000 0.491 46 V N 7.649 127.503 119.914 -0.101 0.000 2.407 46 V HA 0.400 4.519 4.120 -0.000 0.000 0.291 46 V C 0.002 176.073 176.094 -0.037 0.000 1.018 46 V CA -0.580 61.656 62.300 -0.107 0.000 0.842 46 V CB 1.963 33.706 31.823 -0.133 0.000 0.996 46 V HN 0.429 nan 8.190 nan 0.000 0.426 47 L N 6.217 127.429 121.223 -0.018 0.000 2.276 47 L HA 0.579 4.919 4.340 -0.000 0.000 0.286 47 L C -0.472 176.585 176.870 0.312 0.000 1.024 47 L CA -0.284 54.662 54.840 0.176 0.000 0.826 47 L CB 1.382 43.439 42.059 -0.004 0.000 1.211 47 L HN 0.496 nan 8.230 nan 0.000 0.422 48 I N 3.690 124.449 120.570 0.316 0.000 2.304 48 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 48 I C 0.352 176.609 176.117 0.234 0.000 1.018 48 I CA -0.299 61.111 61.300 0.183 0.000 1.260 48 I CB 0.854 38.901 38.000 0.079 0.000 1.390 48 I HN 0.716 nan 8.210 nan 0.000 0.475 49 E N 3.609 123.954 120.200 0.242 0.000 2.476 49 E HA -0.264 4.086 4.350 -0.000 0.000 0.251 49 E C -0.854 175.953 176.600 0.345 0.000 1.130 49 E CA 0.456 57.015 56.400 0.265 0.000 0.736 49 E CB -1.290 28.584 29.700 0.291 0.000 1.298 49 E HN 0.529 nan 8.360 nan 0.000 0.400 50 Y N 0.853 121.344 120.300 0.318 0.000 2.889 50 Y HA 0.092 4.641 4.550 -0.000 0.000 0.367 50 Y C 1.025 177.011 175.900 0.144 0.000 1.197 50 Y CA 0.254 58.544 58.100 0.317 0.000 1.993 50 Y CB 0.105 38.732 38.460 0.278 0.000 2.112 50 Y HN 0.145 nan 8.280 nan 0.000 0.413 51 Q N -0.094 119.818 119.800 0.187 0.000 2.257 51 Q HA 0.232 4.572 4.340 -0.000 0.000 0.262 51 Q C 0.802 176.712 176.000 -0.150 0.000 0.997 51 Q CA -0.911 54.907 55.803 0.025 0.000 0.873 51 Q CB 1.132 29.930 28.738 0.101 0.000 1.312 51 Q HN 0.384 nan 8.270 nan 0.000 0.450 52 N N 1.141 119.604 118.700 -0.394 0.000 2.091 52 N HA -0.244 4.496 4.740 -0.000 0.000 0.193 52 N C 1.192 176.363 175.510 -0.564 0.000 1.021 52 N CA 1.382 54.015 53.050 -0.696 0.000 0.862 52 N CB 0.111 37.594 38.487 -1.673 0.000 1.018 52 N HN 0.600 nan 8.380 nan 0.000 0.429 53 E N -0.537 119.332 120.200 -0.553 0.000 2.233 53 E HA -0.134 4.216 4.350 -0.000 0.000 0.199 53 E C 1.110 177.415 176.600 -0.491 0.000 1.004 53 E CA 1.152 57.181 56.400 -0.619 0.000 0.819 53 E CB -0.042 28.969 29.700 -1.148 0.000 0.738 53 E HN 0.313 nan 8.360 nan 0.000 0.478 54 F N -1.514 118.239 119.950 -0.329 0.000 2.490 54 F HA 0.095 4.622 4.527 -0.000 0.000 0.280 54 F C 2.465 178.163 175.800 -0.170 0.000 1.030 54 F CA 1.276 59.037 58.000 -0.398 0.000 1.367 54 F CB -0.700 37.637 39.000 -1.105 0.000 1.131 54 F HN 0.048 nan 8.300 nan 0.000 0.632 55 T N -2.848 111.720 114.554 0.024 0.000 3.023 55 T HA 0.112 4.461 4.350 -0.000 0.000 0.266 55 T C 0.701 175.412 174.700 0.018 0.000 1.093 55 T CA 0.537 62.734 62.100 0.161 0.000 1.129 55 T CB -0.317 68.643 68.868 0.153 0.000 0.899 55 T HN -0.002 nan 8.240 nan 0.000 0.491 56 S N 1.261 116.820 115.700 -0.236 0.000 2.542 56 S HA 0.464 4.934 4.470 -0.000 0.000 0.293 56 S C -1.228 173.067 174.600 -0.507 0.000 1.089 56 S CA -0.967 57.040 58.200 -0.321 0.000 0.961 56 S CB 1.615 64.817 63.200 0.002 0.000 1.062 56 S HN 0.215 nan 8.310 nan 0.000 0.483 57 D N 1.383 121.543 120.400 -0.399 0.000 2.531 57 D HA 0.370 5.010 4.640 -0.000 0.000 0.239 57 D C 1.328 177.673 176.300 0.076 0.000 1.144 57 D CA 2.030 55.948 54.000 -0.138 0.000 0.869 57 D CB 0.409 41.200 40.800 -0.014 0.000 1.160 57 D HN 0.941 nan 8.370 nan 0.000 0.484 58 G N 1.846 110.717 108.800 0.118 0.000 2.234 58 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.235 58 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.235 58 G C 0.776 175.823 174.900 0.244 0.000 0.997 58 G CA 0.054 45.219 45.100 0.109 0.000 0.623 58 G HN 0.833 nan 8.290 nan 0.000 0.514 59 G N -0.215 108.780 108.800 0.325 0.000 2.432 59 G HA2 0.472 4.431 3.960 -0.000 0.000 0.239 59 G HA3 0.472 4.431 3.960 -0.000 0.000 0.239 59 G C 1.181 176.115 174.900 0.058 0.000 1.291 59 G CA 0.387 45.584 45.100 0.162 0.000 0.863 59 G HN 0.799 nan 8.290 nan 0.000 0.560 60 V N 2.378 122.249 119.914 -0.072 0.000 2.759 60 V HA -0.061 4.059 4.120 -0.000 0.000 0.256 60 V C 2.168 178.214 176.094 -0.081 0.000 1.080 60 V CA 1.338 63.590 62.300 -0.080 0.000 1.101 60 V CB -0.314 31.424 31.823 -0.143 0.000 0.698 60 V HN 0.604 nan 8.190 nan 0.000 0.477 61 L N -1.399 119.745 121.223 -0.131 0.000 2.808 61 L HA 0.212 4.552 4.340 -0.000 0.000 0.246 61 L C 1.948 178.893 176.870 0.125 0.000 1.153 61 L CA 0.046 54.865 54.840 -0.035 0.000 0.956 61 L CB -0.157 41.790 42.059 -0.186 0.000 1.270 61 L HN 0.339 nan 8.230 nan 0.000 0.528 62 H N 0.499 119.582 119.070 0.022 0.000 2.395 62 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 62 H C 2.033 177.411 175.328 0.084 0.000 1.070 62 H CA 1.600 57.693 56.048 0.075 0.000 1.356 62 H CB 0.162 29.962 29.762 0.065 0.000 1.401 62 H HN 0.197 nan 8.280 nan 0.000 0.524 63 G N 0.073 108.855 108.800 -0.029 0.000 2.440 63 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 63 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 63 G C 1.837 176.688 174.900 -0.083 0.000 1.154 63 G CA 0.885 45.935 45.100 -0.083 0.000 0.767 63 G HN 0.600 nan 8.290 nan 0.000 0.552 64 A N 0.028 122.839 122.820 -0.016 0.000 2.119 64 A HA 0.234 4.554 4.320 -0.000 0.000 0.217 64 A C 2.281 179.870 177.584 0.009 0.000 1.153 64 A CA 1.984 54.029 52.037 0.014 0.000 0.692 64 A CB -0.217 18.823 19.000 0.065 0.000 0.799 64 A HN 1.000 nan 8.150 nan 0.000 0.458 65 V N -5.048 114.862 119.914 -0.006 0.000 3.477 65 V HA 0.545 4.665 4.120 -0.000 0.000 0.297 65 V C 1.881 177.953 176.094 -0.037 0.000 1.433 65 V CA 0.577 62.891 62.300 0.023 0.000 1.052 65 V CB -0.559 31.359 31.823 0.159 0.000 0.895 65 V HN 0.342 nan 8.190 nan 0.000 0.438 66 A N 1.725 124.439 122.820 -0.178 0.000 1.865 66 A HA -0.172 4.147 4.320 -0.000 0.000 0.217 66 A C 2.018 179.561 177.584 -0.068 0.000 1.191 66 A CA 2.845 54.755 52.037 -0.211 0.000 0.623 66 A CB -1.394 17.409 19.000 -0.328 0.000 0.826 66 A HN 0.767 nan 8.150 nan 0.000 0.444 67 D N -0.996 119.365 120.400 -0.064 0.000 2.104 67 D HA -0.019 4.621 4.640 -0.000 0.000 0.194 67 D C 1.919 178.199 176.300 -0.034 0.000 0.994 67 D CA 1.955 55.931 54.000 -0.040 0.000 0.830 67 D CB -0.704 40.064 40.800 -0.054 0.000 0.959 67 D HN 0.233 nan 8.370 nan 0.000 0.452 68 V N 0.065 119.933 119.914 -0.076 0.000 2.488 68 V HA -0.144 3.975 4.120 -0.000 0.000 0.246 68 V C 2.789 178.820 176.094 -0.105 0.000 1.046 68 V CA 1.567 63.781 62.300 -0.143 0.000 1.053 68 V CB -0.400 31.270 31.823 -0.255 0.000 0.679 68 V HN 0.477 nan 8.190 nan 0.000 0.458 69 M N -0.588 118.989 119.600 -0.038 0.000 2.065 69 M HA -0.252 4.227 4.480 -0.000 0.000 0.259 69 M C 2.457 178.772 176.300 0.026 0.000 1.069 69 M CA 2.016 57.325 55.300 0.015 0.000 1.110 69 M CB -0.542 32.135 32.600 0.128 0.000 1.328 69 M HN 0.310 nan 8.290 nan 0.000 0.405 70 Q N -0.231 119.593 119.800 0.041 0.000 2.050 70 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 70 Q C 2.039 178.062 176.000 0.038 0.000 0.980 70 Q CA 1.701 57.532 55.803 0.047 0.000 0.840 70 Q CB -0.510 28.258 28.738 0.051 0.000 0.898 70 Q HN 0.628 nan 8.270 nan 0.000 0.424 71 H N -0.228 118.810 119.070 -0.054 0.000 2.352 71 H HA -0.112 4.443 4.556 -0.000 0.000 0.299 71 H C 1.794 177.087 175.328 -0.059 0.000 1.097 71 H CA 2.260 58.270 56.048 -0.062 0.000 1.311 71 H CB 0.253 29.960 29.762 -0.092 0.000 1.377 71 H HN 0.461 nan 8.280 nan 0.000 0.504 72 T N -3.014 111.502 114.554 -0.063 0.000 3.035 72 T HA 0.134 4.484 4.350 -0.000 0.000 0.259 72 T C 1.592 176.253 174.700 -0.064 0.000 1.078 72 T CA 0.848 62.895 62.100 -0.088 0.000 1.132 72 T CB -0.258 68.571 68.868 -0.065 0.000 0.900 72 T HN 0.533 nan 8.240 nan 0.000 0.480 73 G N 2.330 111.109 108.800 -0.036 0.000 2.273 73 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.280 73 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.280 73 G C 0.651 175.561 174.900 0.017 0.000 1.047 73 G CA 0.722 45.820 45.100 -0.003 0.000 0.869 73 G HN 0.782 nan 8.290 nan 0.000 0.502 74 M N -1.630 117.978 119.600 0.013 0.000 2.159 74 M HA 0.175 4.655 4.480 -0.000 0.000 0.263 74 M C 2.122 178.479 176.300 0.095 0.000 1.063 74 M CA 2.405 57.720 55.300 0.026 0.000 1.110 74 M CB -0.582 31.987 32.600 -0.053 0.000 1.374 74 M HN 0.403 nan 8.290 nan 0.000 0.411 75 L N 1.071 122.370 121.223 0.127 0.000 1.994 75 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 75 L C 2.681 179.618 176.870 0.112 0.000 1.071 75 L CA 2.302 57.254 54.840 0.187 0.000 0.745 75 L CB -1.273 40.910 42.059 0.206 0.000 0.892 75 L HN 0.424 nan 8.230 nan 0.000 0.431 76 A N -0.585 122.281 122.820 0.078 0.000 1.933 76 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 76 A C 2.067 179.672 177.584 0.035 0.000 1.175 76 A CA 1.853 53.919 52.037 0.049 0.000 0.628 76 A CB -0.784 18.238 19.000 0.038 0.000 0.814 76 A HN 0.640 nan 8.150 nan 0.000 0.444 77 N N -0.303 118.420 118.700 0.038 0.000 2.188 77 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 77 N C 1.687 177.210 175.510 0.022 0.000 1.018 77 N CA 1.823 54.889 53.050 0.026 0.000 0.858 77 N CB -0.673 37.830 38.487 0.027 0.000 0.989 77 N HN 0.496 nan 8.380 nan 0.000 0.426 78 T N 1.122 115.697 114.554 0.035 0.000 2.746 78 T HA -0.041 4.308 4.350 -0.000 0.000 0.267 78 T C 2.228 176.896 174.700 -0.054 0.000 1.039 78 T CA 0.753 62.846 62.100 -0.013 0.000 1.142 78 T CB -0.329 68.515 68.868 -0.040 0.000 0.866 78 T HN -0.044 nan 8.240 nan 0.000 0.444 79 V N 1.958 121.854 119.914 -0.029 0.000 2.287 79 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 79 V C 2.931 179.013 176.094 -0.020 0.000 1.053 79 V CA 1.835 64.119 62.300 -0.026 0.000 1.027 79 V CB -1.254 30.569 31.823 0.000 0.000 0.646 79 V HN 0.551 nan 8.190 nan 0.000 0.447 80 A N -0.665 122.150 122.820 -0.008 0.000 2.019 80 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 80 A C 2.303 179.880 177.584 -0.012 0.000 1.164 80 A CA 1.942 53.975 52.037 -0.006 0.000 0.644 80 A CB -0.470 18.531 19.000 0.001 0.000 0.805 80 A HN 0.383 nan 8.150 nan 0.000 0.449 81 V N -1.072 118.830 119.914 -0.019 0.000 2.535 81 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 81 V C 2.486 178.557 176.094 -0.037 0.000 1.045 81 V CA 1.398 63.684 62.300 -0.023 0.000 1.058 81 V CB -0.251 31.560 31.823 -0.019 0.000 0.689 81 V HN 0.347 nan 8.190 nan 0.000 0.461 82 V N 0.346 120.228 119.914 -0.054 0.000 2.237 82 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 82 V C 2.349 178.419 176.094 -0.039 0.000 1.046 82 V CA 2.322 64.584 62.300 -0.064 0.000 1.007 82 V CB -0.674 31.100 31.823 -0.082 0.000 0.638 82 V HN 0.521 nan 8.190 nan 0.000 0.445 83 D N 0.580 120.963 120.400 -0.027 0.000 2.154 83 D HA -0.233 4.406 4.640 -0.000 0.000 0.190 83 D C 2.156 178.447 176.300 -0.014 0.000 1.003 83 D CA 2.024 56.014 54.000 -0.016 0.000 0.849 83 D CB -0.511 40.283 40.800 -0.009 0.000 0.942 83 D HN 0.461 nan 8.370 nan 0.000 0.446 84 A N 0.636 123.447 122.820 -0.014 0.000 1.972 84 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 84 A C 2.286 179.861 177.584 -0.014 0.000 1.169 84 A CA 2.235 54.265 52.037 -0.011 0.000 0.635 84 A CB -0.657 18.337 19.000 -0.009 0.000 0.810 84 A HN 0.255 nan 8.150 nan 0.000 0.446 85 A N 0.142 122.949 122.820 -0.022 0.000 1.858 85 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 85 A C 2.249 179.819 177.584 -0.023 0.000 1.190 85 A CA 1.467 53.488 52.037 -0.026 0.000 0.617 85 A CB -0.542 18.433 19.000 -0.042 0.000 0.827 85 A HN 0.534 nan 8.150 nan 0.000 0.443 86 R N -1.119 119.367 120.500 -0.023 0.000 2.094 86 R HA -0.233 4.107 4.340 -0.000 0.000 0.239 86 R C 2.792 179.085 176.300 -0.010 0.000 1.137 86 R CA 2.220 58.310 56.100 -0.016 0.000 0.943 86 R CB -1.083 29.210 30.300 -0.013 0.000 0.850 86 R HN 0.714 nan 8.270 nan 0.000 0.433 87 Q N 0.797 120.592 119.800 -0.009 0.000 2.173 87 Q HA -0.142 4.197 4.340 -0.000 0.000 0.208 87 Q C 2.049 178.046 176.000 -0.005 0.000 0.989 87 Q CA 2.104 57.903 55.803 -0.005 0.000 0.872 87 Q CB -0.760 27.975 28.738 -0.004 0.000 0.909 87 Q HN 0.608 nan 8.270 nan 0.000 0.420 88 A N -1.383 121.433 122.820 -0.006 0.000 2.218 88 A HA 0.483 4.802 4.320 -0.000 0.000 0.209 88 A C 1.969 179.550 177.584 -0.005 0.000 1.168 88 A CA 1.169 53.203 52.037 -0.005 0.000 0.804 88 A CB -0.306 18.691 19.000 -0.005 0.000 0.834 88 A HN 1.885 nan 8.150 nan 0.000 0.482 89 G N -1.128 107.668 108.800 -0.007 0.000 2.149 89 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.235 89 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.235 89 G C -0.038 174.857 174.900 -0.010 0.000 1.018 89 G CA 0.069 45.165 45.100 -0.007 0.000 0.728 89 G HN 0.757 nan 8.290 nan 0.000 0.508 90 V N 1.409 121.313 119.914 -0.015 0.000 2.406 90 V HA 0.398 4.518 4.120 -0.000 0.000 0.272 90 V C -1.446 174.629 176.094 -0.032 0.000 1.043 90 V CA -1.626 60.662 62.300 -0.020 0.000 0.915 90 V CB 1.471 33.282 31.823 -0.021 0.000 0.988 90 V HN 0.153 nan 8.190 nan 0.000 0.466 91 P HA 0.085 nan 4.420 nan 0.000 0.261 91 P C -0.617 176.639 177.300 -0.074 0.000 1.183 91 P CA 0.165 63.240 63.100 -0.041 0.000 0.761 91 P CB 0.162 31.844 31.700 -0.031 0.000 0.785 92 I N 4.808 125.319 120.570 -0.099 0.000 2.331 92 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 92 I C 0.514 176.500 176.117 -0.218 0.000 0.998 92 I CA -0.287 60.905 61.300 -0.181 0.000 1.267 92 I CB 0.389 38.267 38.000 -0.204 0.000 1.386 92 I HN 0.282 nan 8.210 nan 0.000 0.476 93 M N 5.877 125.329 119.600 -0.248 0.000 2.190 93 M HA 0.380 4.860 4.480 -0.000 0.000 0.312 93 M C -0.603 175.559 176.300 -0.230 0.000 0.990 93 M CA -0.487 54.698 55.300 -0.191 0.000 0.927 93 M CB 1.750 34.271 32.600 -0.132 0.000 1.571 93 M HN 0.397 nan 8.290 nan 0.000 0.427 94 H N 1.759 120.808 119.070 -0.036 0.000 2.473 94 H HA 0.574 5.130 4.556 -0.000 0.000 0.327 94 H C -0.575 174.740 175.328 -0.021 0.000 1.105 94 H CA -0.437 55.604 56.048 -0.011 0.000 1.280 94 H CB 1.659 31.418 29.762 -0.005 0.000 1.450 94 H HN 0.787 nan 8.280 nan 0.000 0.492 95 A N 5.473 128.366 122.820 0.122 0.000 2.978 95 A HA 0.305 4.625 4.320 -0.000 0.000 0.341 95 A C -2.630 174.975 177.584 0.034 0.000 1.105 95 A CA -1.424 50.630 52.037 0.028 0.000 0.819 95 A CB 0.349 19.329 19.000 -0.032 0.000 1.080 95 A HN 0.351 nan 8.150 nan 0.000 0.476 96 P HA 0.404 nan 4.420 nan 0.000 0.281 96 P C -0.369 176.853 177.300 -0.129 0.000 1.249 96 P CA -0.318 62.769 63.100 -0.022 0.000 0.810 96 P CB 1.668 33.359 31.700 -0.014 0.000 1.008 97 I N 1.872 122.299 120.570 -0.239 0.000 2.412 97 I HA 0.487 4.657 4.170 -0.000 0.000 0.296 97 I C -0.469 175.435 176.117 -0.354 0.000 0.987 97 I CA -0.214 60.853 61.300 -0.389 0.000 1.180 97 I CB 1.739 39.432 38.000 -0.511 0.000 1.340 97 I HN 0.494 nan 8.210 nan 0.000 0.455 98 T N 2.892 117.170 114.554 -0.461 0.000 2.868 98 T HA 0.613 4.963 4.350 -0.000 0.000 0.306 98 T C -1.073 173.265 174.700 -0.602 0.000 1.224 98 T CA -0.635 61.306 62.100 -0.266 0.000 1.012 98 T CB 1.538 70.316 68.868 -0.149 0.000 1.221 98 T HN 0.335 nan 8.240 nan 0.000 0.499 99 F N 0.612 120.545 119.950 -0.029 0.000 2.561 99 F HA 0.712 5.239 4.527 -0.000 0.000 0.313 99 F C 0.650 176.338 175.800 -0.187 0.000 1.126 99 F CA -1.225 56.716 58.000 -0.099 0.000 0.918 99 F CB 1.902 40.840 39.000 -0.102 0.000 1.199 99 F HN 1.013 nan 8.300 nan 0.000 0.444 100 A N 2.180 124.990 122.820 -0.018 0.000 2.565 100 A HA 0.081 4.401 4.320 -0.000 0.000 0.237 100 A C 0.370 177.863 177.584 -0.151 0.000 1.053 100 A CA -0.174 51.825 52.037 -0.063 0.000 0.755 100 A CB 0.003 18.981 19.000 -0.037 0.000 0.980 100 A HN 0.852 nan 8.150 nan 0.000 0.506 101 E N 1.094 121.208 120.200 -0.143 0.000 2.502 101 E HA 0.279 4.629 4.350 -0.000 0.000 0.261 101 E C 1.329 177.841 176.600 -0.146 0.000 0.974 101 E CA 1.145 57.438 56.400 -0.180 0.000 0.936 101 E CB 0.037 29.684 29.700 -0.088 0.000 0.926 101 E HN 1.471 nan 8.360 nan 0.000 0.459 102 G N 3.775 112.482 108.800 -0.155 0.000 2.217 102 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.246 102 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.246 102 G C 0.267 175.218 174.900 0.085 0.000 0.990 102 G CA 0.113 45.209 45.100 -0.005 0.000 0.627 102 G HN 0.746 nan 8.290 nan 0.000 0.522 103 Y N -1.552 118.765 120.300 0.029 0.000 4.079 103 Y HA -0.254 4.296 4.550 -0.000 0.000 0.223 103 Y C 2.075 177.992 175.900 0.028 0.000 1.155 103 Y CA 1.247 59.363 58.100 0.026 0.000 1.805 103 Y CB -1.757 36.668 38.460 -0.058 0.000 1.571 103 Y HN 0.872 nan 8.280 nan 0.000 0.654 104 G N -0.183 108.674 108.800 0.095 0.000 2.679 104 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.212 104 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.212 104 G C 1.157 176.098 174.900 0.069 0.000 1.137 104 G CA 0.693 45.832 45.100 0.065 0.000 0.787 104 G HN 0.629 nan 8.290 nan 0.000 0.534 105 E N -0.616 119.645 120.200 0.103 0.000 2.435 105 E HA 0.191 4.541 4.350 -0.000 0.000 0.195 105 E C 0.504 177.179 176.600 0.126 0.000 1.029 105 E CA -0.055 56.408 56.400 0.104 0.000 0.865 105 E CB 0.291 30.059 29.700 0.115 0.000 0.833 105 E HN 0.341 nan 8.360 nan 0.000 0.510 106 L N 0.342 121.651 121.223 0.144 0.000 2.322 106 L HA 0.266 4.606 4.340 -0.000 0.000 0.269 106 L C 0.594 177.500 176.870 0.059 0.000 1.012 106 L CA -0.921 53.988 54.840 0.115 0.000 0.815 106 L CB 1.603 43.733 42.059 0.119 0.000 1.295 106 L HN -0.129 nan 8.230 nan 0.000 0.438 107 T N 0.222 114.802 114.554 0.043 0.000 2.923 107 T HA -0.080 4.270 4.350 -0.000 0.000 0.309 107 T C 1.219 175.896 174.700 -0.039 0.000 1.059 107 T CA 0.424 62.533 62.100 0.015 0.000 1.133 107 T CB 0.302 69.204 68.868 0.057 0.000 1.053 107 T HN 0.579 nan 8.240 nan 0.000 0.530 108 R N 1.887 122.301 120.500 -0.144 0.000 2.280 108 R HA 0.024 4.363 4.340 -0.000 0.000 0.207 108 R C 0.470 176.555 176.300 -0.358 0.000 1.043 108 R CA 0.820 56.741 56.100 -0.299 0.000 1.006 108 R CB 0.046 30.057 30.300 -0.481 0.000 0.885 108 R HN 0.580 nan 8.270 nan 0.000 0.467 109 H N 0.149 119.238 119.070 0.032 0.000 2.386 109 H HA 0.254 4.810 4.556 -0.000 0.000 0.232 109 H C -2.222 173.147 175.328 0.069 0.000 1.416 109 H CA -2.649 53.421 56.048 0.037 0.000 1.285 109 H CB 0.222 30.007 29.762 0.039 0.000 1.625 109 H HN 0.104 nan 8.280 nan 0.000 0.521 110 P HA 0.092 nan 4.420 nan 0.000 0.272 110 P C -0.288 177.113 177.300 0.168 0.000 1.240 110 P CA -0.080 63.077 63.100 0.096 0.000 0.791 110 P CB 1.281 32.961 31.700 -0.032 0.000 0.978 111 Y N -2.378 117.931 120.300 0.015 0.000 2.669 111 Y HA 0.666 5.216 4.550 -0.000 0.000 0.335 111 Y C 0.468 176.374 175.900 0.009 0.000 1.116 111 Y CA -0.385 57.722 58.100 0.011 0.000 1.081 111 Y CB 0.527 38.997 38.460 0.016 0.000 1.297 111 Y HN 0.913 nan 8.280 nan 0.000 0.484 112 G N 1.136 109.949 108.800 0.022 0.000 2.601 112 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.252 112 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.252 112 G C 0.188 175.045 174.900 -0.071 0.000 1.294 112 G CA 0.379 45.435 45.100 -0.073 0.000 0.912 112 G HN 1.378 nan 8.290 nan 0.000 0.574 113 I N 0.541 121.073 120.570 -0.064 0.000 2.567 113 I HA 0.052 4.222 4.170 -0.000 0.000 0.257 113 I C 2.496 178.590 176.117 -0.038 0.000 1.184 113 I CA 1.484 62.772 61.300 -0.020 0.000 1.451 113 I CB -0.264 37.745 38.000 0.015 0.000 1.089 113 I HN 0.451 nan 8.210 nan 0.000 0.441 114 L N -0.133 121.037 121.223 -0.088 0.000 2.313 114 L HA -0.112 4.228 4.340 -0.000 0.000 0.214 114 L C 2.399 179.173 176.870 -0.160 0.000 1.119 114 L CA 0.649 55.423 54.840 -0.110 0.000 0.809 114 L CB -0.607 41.388 42.059 -0.108 0.000 0.933 114 L HN 0.217 nan 8.230 nan 0.000 0.449 115 K N 0.644 120.970 120.400 -0.123 0.000 2.147 115 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 115 K C 1.953 178.477 176.600 -0.127 0.000 1.049 115 K CA 1.412 57.632 56.287 -0.112 0.000 0.936 115 K CB -0.135 32.341 32.500 -0.039 0.000 0.722 115 K HN 0.344 nan 8.250 nan 0.000 0.446 116 G N 0.551 109.297 108.800 -0.089 0.000 2.408 116 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 116 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 116 G C 1.500 176.331 174.900 -0.115 0.000 1.150 116 G CA 0.607 45.663 45.100 -0.074 0.000 0.776 116 G HN 0.171 nan 8.290 nan 0.000 0.542 117 V N 0.575 120.410 119.914 -0.132 0.000 2.287 117 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 117 V C 3.033 178.893 176.094 -0.390 0.000 1.053 117 V CA 1.677 63.877 62.300 -0.166 0.000 1.027 117 V CB -0.457 31.272 31.823 -0.156 0.000 0.646 117 V HN 0.249 nan 8.190 nan 0.000 0.447 118 V N 0.082 119.641 119.914 -0.591 0.000 2.307 118 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 118 V C 2.248 178.004 176.094 -0.563 0.000 1.045 118 V CA 2.241 63.946 62.300 -0.992 0.000 1.024 118 V CB -0.704 30.663 31.823 -0.760 0.000 0.651 118 V HN 0.543 nan 8.190 nan 0.000 0.449 119 D N 0.663 120.880 120.400 -0.305 0.000 2.178 119 D HA -0.078 4.562 4.640 -0.000 0.000 0.202 119 D C 2.110 178.335 176.300 -0.126 0.000 0.974 119 D CA 1.503 55.402 54.000 -0.169 0.000 0.841 119 D CB -0.454 40.282 40.800 -0.106 0.000 0.953 119 D HN 0.486 nan 8.370 nan 0.000 0.478 120 G N -0.401 108.320 108.800 -0.133 0.000 2.813 120 G HA2 0.044 4.004 3.960 -0.000 0.000 0.209 120 G HA3 0.044 4.004 3.960 -0.000 0.000 0.209 120 G C 0.875 175.737 174.900 -0.063 0.000 1.150 120 G CA 0.727 45.774 45.100 -0.089 0.000 0.785 120 G HN 0.447 nan 8.290 nan 0.000 0.535 121 K N -1.355 119.016 120.400 -0.048 0.000 3.148 121 K HA 0.056 4.376 4.320 -0.000 0.000 0.267 121 K C 0.429 177.079 176.600 0.082 0.000 0.996 121 K CA 1.272 57.630 56.287 0.119 0.000 0.737 121 K CB -2.566 30.001 32.500 0.112 0.000 1.308 121 K HN 1.765 nan 8.250 nan 0.000 0.470 122 A N -0.601 122.236 122.820 0.028 0.000 2.293 122 A HA 0.850 5.170 4.320 -0.000 0.000 0.302 122 A C 0.854 178.492 177.584 0.090 0.000 1.119 122 A CA 0.075 52.014 52.037 -0.164 0.000 0.823 122 A CB -0.110 18.672 19.000 -0.365 0.000 1.097 122 A HN 1.626 nan 8.150 nan 0.000 0.491 123 F N -0.311 119.664 119.950 0.041 0.000 3.074 123 F HA -0.174 4.353 4.527 -0.000 0.000 0.287 123 F C 0.380 176.277 175.800 0.160 0.000 0.932 123 F CA 0.211 58.273 58.000 0.103 0.000 0.995 123 F CB -2.208 36.922 39.000 0.217 0.000 0.966 123 F HN 0.255 nan 8.300 nan 0.000 0.721 124 V N 0.903 120.915 119.914 0.164 0.000 2.572 124 V HA 0.017 4.137 4.120 -0.000 0.000 0.291 124 V C 1.117 177.238 176.094 0.045 0.000 1.039 124 V CA -0.829 61.503 62.300 0.053 0.000 1.055 124 V CB 1.054 32.867 31.823 -0.016 0.000 0.969 124 V HN 0.163 nan 8.190 nan 0.000 0.482 125 K N 3.480 123.888 120.400 0.014 0.000 2.511 125 K HA 0.210 4.530 4.320 -0.000 0.000 0.280 125 K C 1.202 177.799 176.600 -0.006 0.000 1.008 125 K CA 1.064 57.347 56.287 -0.008 0.000 1.050 125 K CB 0.126 32.606 32.500 -0.033 0.000 0.889 125 K HN 1.185 nan 8.250 nan 0.000 0.484 126 G N 2.044 110.843 108.800 -0.001 0.000 2.137 126 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.237 126 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.237 126 G C 0.110 175.027 174.900 0.027 0.000 1.002 126 G CA 0.496 45.600 45.100 0.006 0.000 0.702 126 G HN 0.714 nan 8.290 nan 0.000 0.515 127 T N -4.419 110.158 114.554 0.038 0.000 2.942 127 T HA 0.506 4.856 4.350 -0.000 0.000 0.289 127 T C 0.834 175.602 174.700 0.112 0.000 1.044 127 T CA 0.103 62.251 62.100 0.080 0.000 1.023 127 T CB 1.954 70.865 68.868 0.072 0.000 1.123 127 T HN 0.801 nan 8.240 nan 0.000 0.512 128 W N 1.888 123.167 121.300 -0.035 0.000 2.358 128 W HA 0.071 4.731 4.660 -0.000 0.000 0.303 128 W C 2.129 178.619 176.519 -0.048 0.000 1.208 128 W CA 1.914 59.236 57.345 -0.038 0.000 1.274 128 W CB -0.859 28.576 29.460 -0.042 0.000 1.138 128 W HN 0.906 nan 8.180 nan 0.000 0.515 129 G N 0.348 109.143 108.800 -0.009 0.000 2.442 129 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 129 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 129 G C 1.558 176.268 174.900 -0.317 0.000 1.141 129 G CA 1.326 46.237 45.100 -0.315 0.000 0.763 129 G HN 0.493 nan 8.290 nan 0.000 0.554 130 A N 0.208 122.950 122.820 -0.130 0.000 2.119 130 A HA 0.651 4.971 4.320 -0.000 0.000 0.216 130 A C 1.658 179.205 177.584 -0.063 0.000 1.152 130 A CA 1.047 53.078 52.037 -0.011 0.000 0.708 130 A CB -0.283 18.740 19.000 0.038 0.000 0.805 130 A HN 0.774 nan 8.150 nan 0.000 0.460 131 A N -0.066 122.657 122.820 -0.163 0.000 2.407 131 A HA 0.530 4.850 4.320 -0.000 0.000 0.248 131 A C 0.238 177.719 177.584 -0.170 0.000 1.082 131 A CA -0.435 51.508 52.037 -0.157 0.000 0.785 131 A CB -0.104 18.794 19.000 -0.171 0.000 1.020 131 A HN 0.383 nan 8.150 nan 0.000 0.489 132 I N 1.365 121.865 120.570 -0.117 0.000 2.754 132 I HA 0.023 4.193 4.170 -0.000 0.000 0.285 132 I C 0.736 176.795 176.117 -0.096 0.000 1.166 132 I CA 0.166 61.413 61.300 -0.089 0.000 1.417 132 I CB 0.884 38.790 38.000 -0.156 0.000 1.382 132 I HN 0.446 nan 8.210 nan 0.000 0.588 133 V N 6.255 126.151 119.914 -0.029 0.000 2.740 133 V HA -0.058 4.062 4.120 -0.000 0.000 0.303 133 V C 1.005 177.097 176.094 -0.004 0.000 1.054 133 V CA 0.116 62.405 62.300 -0.019 0.000 1.106 133 V CB 0.948 32.815 31.823 0.072 0.000 0.957 133 V HN 0.774 nan 8.190 nan 0.000 0.486 134 D N 3.883 124.288 120.400 0.009 0.000 2.123 134 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 134 D C 1.800 178.112 176.300 0.020 0.000 0.992 134 D CA 1.630 55.640 54.000 0.017 0.000 0.833 134 D CB 0.097 40.923 40.800 0.043 0.000 0.954 134 D HN 0.777 nan 8.370 nan 0.000 0.455 135 E N -0.117 120.105 120.200 0.036 0.000 2.267 135 E HA -0.069 4.281 4.350 -0.000 0.000 0.197 135 E C 1.187 177.801 176.600 0.022 0.000 0.998 135 E CA 0.506 56.928 56.400 0.036 0.000 0.830 135 E CB -0.055 29.679 29.700 0.057 0.000 0.751 135 E HN 0.314 nan 8.360 nan 0.000 0.491 136 L N -0.486 120.748 121.223 0.018 0.000 3.288 136 L HA 0.395 4.734 4.340 -0.000 0.000 0.293 136 L C -0.079 176.782 176.870 -0.016 0.000 1.294 136 L CA -0.696 54.154 54.840 0.017 0.000 1.006 136 L CB 0.563 42.618 42.059 -0.006 0.000 1.407 136 L HN -0.085 nan 8.230 nan 0.000 0.592 137 A N 0.945 123.742 122.820 -0.040 0.000 2.546 137 A HA 0.361 4.681 4.320 -0.000 0.000 0.243 137 A C -2.160 175.374 177.584 -0.083 0.000 1.063 137 A CA -0.727 51.254 52.037 -0.094 0.000 0.757 137 A CB -0.549 18.422 19.000 -0.049 0.000 0.991 137 A HN 0.047 nan 8.150 nan 0.000 0.503 138 P HA 0.228 nan 4.420 nan 0.000 0.263 138 P C -0.244 177.064 177.300 0.015 0.000 1.195 138 P CA 0.189 63.269 63.100 -0.034 0.000 0.762 138 P CB 0.459 32.087 31.700 -0.119 0.000 0.799 139 V N -0.843 119.104 119.914 0.054 0.000 3.019 139 V HA 0.705 4.825 4.120 -0.000 0.000 0.317 139 V C 0.491 176.602 176.094 0.029 0.000 1.094 139 V CA -0.984 61.333 62.300 0.028 0.000 1.000 139 V CB 0.594 32.431 31.823 0.022 0.000 1.060 139 V HN 0.599 nan 8.190 nan 0.000 0.443 140 N N 0.551 119.261 118.700 0.017 0.000 1.661 140 N HA 0.311 5.051 4.740 -0.000 0.000 0.331 140 N C 1.504 177.023 175.510 0.015 0.000 1.293 140 N CA 1.501 54.559 53.050 0.013 0.000 0.828 140 N CB -1.068 37.424 38.487 0.009 0.000 1.096 140 N HN 2.712 nan 8.380 nan 0.000 0.505 141 G N 0.546 109.356 108.800 0.016 0.000 2.213 141 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.236 141 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.236 141 G C -0.050 174.860 174.900 0.017 0.000 0.991 141 G CA 0.255 45.363 45.100 0.014 0.000 0.629 141 G HN 0.922 nan 8.290 nan 0.000 0.517 142 D N 0.665 121.084 120.400 0.032 0.000 2.443 142 D HA 0.451 5.091 4.640 -0.000 0.000 0.239 142 D C 0.920 177.254 176.300 0.056 0.000 1.136 142 D CA 0.242 54.270 54.000 0.046 0.000 0.879 142 D CB 0.799 41.675 40.800 0.127 0.000 1.195 142 D HN 0.382 nan 8.370 nan 0.000 0.443 143 I N 1.559 122.149 120.570 0.033 0.000 2.396 143 I HA 0.147 4.317 4.170 -0.000 0.000 0.292 143 I C -0.184 175.974 176.117 0.067 0.000 0.999 143 I CA -0.708 60.610 61.300 0.030 0.000 1.310 143 I CB 1.396 39.396 38.000 0.000 0.000 1.404 143 I HN -0.056 nan 8.210 nan 0.000 0.496 144 V N 7.371 127.319 119.914 0.057 0.000 2.313 144 V HA 0.275 4.394 4.120 -0.000 0.000 0.278 144 V C 0.291 176.391 176.094 0.010 0.000 1.017 144 V CA -0.720 61.617 62.300 0.063 0.000 0.823 144 V CB 1.019 32.862 31.823 0.033 0.000 1.010 144 V HN 0.398 nan 8.190 nan 0.000 0.443 145 I N 4.556 125.125 120.570 -0.003 0.000 2.710 145 I HA 0.168 4.338 4.170 -0.000 0.000 0.286 145 I C 0.733 176.818 176.117 -0.055 0.000 1.181 145 I CA 0.411 61.686 61.300 -0.042 0.000 1.430 145 I CB 0.128 38.084 38.000 -0.074 0.000 1.367 145 I HN 0.679 nan 8.210 nan 0.000 0.577 146 E N 2.825 122.985 120.200 -0.067 0.000 2.244 146 E HA 0.635 4.985 4.350 -0.000 0.000 0.266 146 E C 0.616 177.161 176.600 -0.092 0.000 0.914 146 E CA -0.282 56.070 56.400 -0.079 0.000 0.794 146 E CB 1.866 31.523 29.700 -0.073 0.000 1.210 146 E HN 0.768 nan 8.360 nan 0.000 0.414 147 G N 1.850 110.584 108.800 -0.109 0.000 2.278 147 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.210 147 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.210 147 G C 0.278 175.089 174.900 -0.148 0.000 1.000 147 G CA -0.084 44.948 45.100 -0.113 0.000 0.635 147 G HN 0.400 nan 8.290 nan 0.000 0.495 148 K N 1.061 121.362 120.400 -0.165 0.000 2.466 148 K HA 0.272 4.592 4.320 -0.000 0.000 0.278 148 K C 1.194 177.616 176.600 -0.297 0.000 1.048 148 K CA 0.327 56.502 56.287 -0.185 0.000 1.088 148 K CB 0.201 32.595 32.500 -0.176 0.000 0.884 148 K HN 0.204 nan 8.250 nan 0.000 0.478 149 R N 2.380 122.749 120.500 -0.219 0.000 2.556 149 R HA 0.153 4.493 4.340 -0.000 0.000 0.276 149 R C 0.568 176.900 176.300 0.053 0.000 0.931 149 R CA 0.229 56.187 56.100 -0.238 0.000 1.061 149 R CB 1.299 31.530 30.300 -0.114 0.000 1.432 149 R HN 0.753 nan 8.270 nan 0.000 0.547 150 G N -0.159 108.654 108.800 0.022 0.000 3.122 150 G HA2 0.388 4.348 3.960 -0.000 0.000 0.180 150 G HA3 0.388 4.348 3.960 -0.000 0.000 0.180 150 G C 0.385 175.305 174.900 0.032 0.000 1.279 150 G CA -0.429 44.707 45.100 0.060 0.000 0.987 150 G HN -0.107 nan 8.290 nan 0.000 0.589 151 L N -0.330 120.912 121.223 0.031 0.000 2.269 151 L HA 0.227 4.567 4.340 -0.000 0.000 0.200 151 L C 0.780 177.664 176.870 0.022 0.000 1.069 151 L CA 0.489 55.346 54.840 0.029 0.000 0.804 151 L CB -1.104 40.975 42.059 0.034 0.000 0.987 151 L HN 0.387 nan 8.230 nan 0.000 0.468 152 D N 0.608 121.027 120.400 0.032 0.000 2.371 152 D HA -0.000 4.639 4.640 -0.000 0.000 0.256 152 D C 1.066 177.390 176.300 0.039 0.000 1.193 152 D CA 0.348 54.382 54.000 0.056 0.000 0.881 152 D CB 1.452 42.301 40.800 0.081 0.000 1.143 152 D HN 0.035 nan 8.370 nan 0.000 0.473 153 T N 3.505 118.058 114.554 -0.001 0.000 2.833 153 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 153 T C 1.577 176.184 174.700 -0.156 0.000 1.054 153 T CA 0.896 62.923 62.100 -0.123 0.000 1.135 153 T CB -0.290 68.437 68.868 -0.234 0.000 0.869 153 T HN 0.440 nan 8.240 nan 0.000 0.466 154 F N 1.294 121.236 119.950 -0.014 0.000 2.502 154 F HA 0.199 4.726 4.527 -0.000 0.000 0.298 154 F C 2.418 178.228 175.800 0.017 0.000 1.111 154 F CA 0.363 58.369 58.000 0.010 0.000 1.445 154 F CB -0.341 38.678 39.000 0.031 0.000 1.081 154 F HN 0.147 nan 8.300 nan 0.000 0.558 155 A N -0.814 122.098 122.820 0.154 0.000 2.081 155 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 155 A C 1.729 179.347 177.584 0.056 0.000 1.158 155 A CA 1.232 53.330 52.037 0.101 0.000 0.724 155 A CB -0.475 18.570 19.000 0.076 0.000 0.826 155 A HN 0.260 nan 8.150 nan 0.000 0.463 156 S N -1.420 114.294 115.700 0.022 0.000 3.009 156 S HA 0.287 4.756 4.470 -0.000 0.000 0.254 156 S C 0.302 174.882 174.600 -0.033 0.000 1.004 156 S CA 0.375 58.572 58.200 -0.005 0.000 1.119 156 S CB -0.668 62.520 63.200 -0.020 0.000 1.075 156 S HN 0.710 nan 8.310 nan 0.000 0.618 157 T N -0.100 114.435 114.554 -0.031 0.000 0.000 157 T HA 0.496 4.846 4.350 -0.000 0.000 0.000 157 T C 0.130 174.814 174.700 -0.026 0.000 0.000 157 T CA -0.415 61.653 62.100 -0.055 0.000 0.000 157 T CB 1.052 69.863 68.868 -0.095 0.000 0.000 157 T HN 0.045 nan 8.240 nan 0.000 0.000 158 N N 0.339 119.015 118.700 -0.039 0.000 2.362 158 N HA 0.066 4.806 4.740 -0.000 0.000 0.204 158 N C 1.323 176.859 175.510 0.042 0.000 1.166 158 N CA -0.208 52.843 53.050 0.002 0.000 0.831 158 N CB -0.490 37.964 38.487 -0.055 0.000 1.008 158 N HN 0.462 nan 8.380 nan 0.000 0.472 159 L N 0.826 122.017 121.223 -0.052 0.000 1.989 159 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 159 L C 1.778 178.639 176.870 -0.014 0.000 1.071 159 L CA 1.929 56.680 54.840 -0.149 0.000 0.749 159 L CB -0.954 40.823 42.059 -0.470 0.000 0.890 159 L HN 0.078 nan 8.230 nan 0.000 0.431 160 D N -1.153 119.335 120.400 0.147 0.000 2.104 160 D HA -0.293 4.347 4.640 -0.000 0.000 0.194 160 D C 2.155 178.638 176.300 0.305 0.000 0.994 160 D CA 1.516 55.757 54.000 0.402 0.000 0.830 160 D CB -0.343 40.748 40.800 0.486 0.000 0.959 160 D HN 0.410 nan 8.370 nan 0.000 0.452 161 F N 0.633 120.655 119.950 0.120 0.000 2.091 161 F HA -0.177 4.349 4.527 -0.000 0.000 0.299 161 F C 2.244 178.084 175.800 0.068 0.000 1.103 161 F CA 1.430 59.479 58.000 0.081 0.000 1.228 161 F CB -0.110 38.918 39.000 0.047 0.000 0.984 161 F HN -0.012 nan 8.300 nan 0.000 0.477 162 I N -0.401 120.374 120.570 0.342 0.000 2.286 162 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 162 I C 2.251 178.428 176.117 0.099 0.000 1.104 162 I CA 0.906 62.341 61.300 0.225 0.000 1.397 162 I CB -0.452 37.640 38.000 0.153 0.000 1.072 162 I HN 0.160 nan 8.210 nan 0.000 0.417 163 L N 0.133 121.417 121.223 0.101 0.000 2.017 163 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 163 L C 2.817 179.777 176.870 0.150 0.000 1.073 163 L CA 1.213 56.124 54.840 0.119 0.000 0.745 163 L CB -0.622 41.521 42.059 0.140 0.000 0.894 163 L HN 0.191 nan 8.230 nan 0.000 0.432 164 R N -0.550 120.037 120.500 0.146 0.000 2.075 164 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 164 R C 2.498 178.759 176.300 -0.066 0.000 1.126 164 R CA 1.391 57.517 56.100 0.043 0.000 0.963 164 R CB -1.177 29.112 30.300 -0.018 0.000 0.858 164 R HN 0.250 nan 8.270 nan 0.000 0.435 165 S N 0.849 116.455 115.700 -0.157 0.000 2.383 165 S HA -0.099 4.370 4.470 -0.000 0.000 0.229 165 S C 1.513 176.083 174.600 -0.050 0.000 1.030 165 S CA 1.286 59.385 58.200 -0.168 0.000 1.002 165 S CB 0.071 63.145 63.200 -0.211 0.000 0.829 165 S HN 0.286 nan 8.310 nan 0.000 0.467 166 K N -0.160 120.238 120.400 -0.004 0.000 2.459 166 K HA 0.172 4.492 4.320 -0.000 0.000 0.193 166 K C 1.113 177.723 176.600 0.018 0.000 1.030 166 K CA 0.495 56.791 56.287 0.015 0.000 1.026 166 K CB -0.034 32.482 32.500 0.028 0.000 0.809 166 K HN 0.466 nan 8.250 nan 0.000 0.504 167 G N 1.586 110.398 108.800 0.020 0.000 2.176 167 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.252 167 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.252 167 G C 0.032 174.967 174.900 0.059 0.000 1.024 167 G CA -0.070 45.045 45.100 0.026 0.000 0.755 167 G HN 0.118 nan 8.290 nan 0.000 0.507 168 V N 1.196 121.171 119.914 0.103 0.000 2.488 168 V HA 0.432 4.552 4.120 -0.000 0.000 0.277 168 V C 0.895 177.146 176.094 0.261 0.000 1.046 168 V CA 0.726 63.111 62.300 0.141 0.000 0.986 168 V CB 1.495 33.386 31.823 0.112 0.000 0.989 168 V HN 0.562 nan 8.190 nan 0.000 0.475 169 D N 1.347 121.870 120.400 0.206 0.000 2.535 169 D HA 0.131 4.771 4.640 -0.000 0.000 0.229 169 D C 0.095 176.554 176.300 0.265 0.000 1.238 169 D CA -0.165 53.987 54.000 0.252 0.000 0.824 169 D CB 0.601 41.442 40.800 0.068 0.000 1.045 169 D HN 0.433 nan 8.370 nan 0.000 0.500 170 T N 1.391 116.070 114.554 0.208 0.000 3.031 170 T HA 0.456 4.806 4.350 -0.000 0.000 0.305 170 T C -0.293 174.451 174.700 0.074 0.000 0.985 170 T CA -0.756 61.429 62.100 0.141 0.000 1.008 170 T CB 1.159 70.076 68.868 0.081 0.000 1.005 170 T HN 0.254 nan 8.240 nan 0.000 0.444 171 I N 0.495 121.090 120.570 0.042 0.000 2.404 171 I HA 0.832 5.002 4.170 -0.000 0.000 0.293 171 I C -0.743 175.366 176.117 -0.013 0.000 0.992 171 I CA -1.206 60.071 61.300 -0.038 0.000 1.149 171 I CB 1.489 39.401 38.000 -0.147 0.000 1.315 171 I HN 0.185 nan 8.210 nan 0.000 0.446 172 V N 7.232 127.132 119.914 -0.024 0.000 2.370 172 V HA 0.441 4.561 4.120 -0.000 0.000 0.279 172 V C 0.201 176.281 176.094 -0.023 0.000 1.029 172 V CA -0.408 61.884 62.300 -0.014 0.000 0.870 172 V CB 1.346 33.162 31.823 -0.011 0.000 0.984 172 V HN 0.604 nan 8.190 nan 0.000 0.451 173 L N 4.246 125.460 121.223 -0.015 0.000 2.334 173 L HA 0.944 5.283 4.340 -0.000 0.000 0.276 173 L C 0.466 177.352 176.870 0.027 0.000 1.014 173 L CA -0.227 54.606 54.840 -0.012 0.000 0.815 173 L CB 2.126 44.156 42.059 -0.047 0.000 1.268 173 L HN 0.799 nan 8.230 nan 0.000 0.428 174 G N 0.349 109.192 108.800 0.072 0.000 2.692 174 G HA2 0.726 4.686 3.960 -0.000 0.000 0.291 174 G HA3 0.726 4.686 3.960 -0.000 0.000 0.291 174 G C -0.637 174.357 174.900 0.157 0.000 1.423 174 G CA 0.046 45.227 45.100 0.135 0.000 0.843 174 G HN 0.978 nan 8.290 nan 0.000 0.486 175 G N -1.150 107.603 108.800 -0.078 0.000 2.301 175 G HA2 0.344 4.304 3.960 -0.000 0.000 0.194 175 G HA3 0.344 4.304 3.960 -0.000 0.000 0.194 175 G C -1.205 173.312 174.900 -0.639 0.000 1.266 175 G CA -0.451 44.312 45.100 -0.562 0.000 1.210 175 G HN 1.053 nan 8.290 nan 0.000 0.524 176 F N 0.145 119.884 119.950 -0.352 0.000 2.577 176 F HA 0.765 5.292 4.527 -0.000 0.000 0.318 176 F C 0.457 176.111 175.800 -0.244 0.000 1.065 176 F CA -0.868 56.879 58.000 -0.422 0.000 0.929 176 F CB 2.055 40.521 39.000 -0.890 0.000 1.237 176 F HN 0.389 nan 8.300 nan 0.000 0.468 177 L N 1.632 122.854 121.223 -0.001 0.000 2.334 177 L HA 0.314 4.654 4.340 -0.000 0.000 0.277 177 L C 1.217 178.097 176.870 0.018 0.000 1.075 177 L CA -0.297 54.524 54.840 -0.030 0.000 0.804 177 L CB 1.359 43.419 42.059 0.002 0.000 1.174 177 L HN 0.774 nan 8.230 nan 0.000 0.438 178 T N 0.792 115.361 114.554 0.025 0.000 2.624 178 T HA -0.235 4.115 4.350 -0.000 0.000 0.266 178 T C 1.353 176.136 174.700 0.139 0.000 1.050 178 T CA 2.359 64.520 62.100 0.101 0.000 1.163 178 T CB -0.307 68.595 68.868 0.057 0.000 0.861 178 T HN 0.806 nan 8.240 nan 0.000 0.443 179 N N -0.302 118.444 118.700 0.077 0.000 2.280 179 N HA 0.117 4.856 4.740 -0.000 0.000 0.192 179 N C 1.217 176.770 175.510 0.071 0.000 1.109 179 N CA -0.013 53.085 53.050 0.080 0.000 0.855 179 N CB -0.556 37.955 38.487 0.039 0.000 0.974 179 N HN 0.450 nan 8.380 nan 0.000 0.482 180 C N -0.288 119.052 119.300 0.066 0.000 2.952 180 C HA 0.280 4.740 4.460 -0.000 0.000 0.094 180 C C 2.486 177.504 174.990 0.047 0.000 2.415 180 C CA 0.247 59.299 59.018 0.057 0.000 1.224 180 C CB -0.146 27.637 27.740 0.071 0.000 2.097 180 C HN 0.531 nan 8.230 nan 0.000 0.490 181 C N 1.340 120.671 119.300 0.053 0.000 2.413 181 C HA -0.039 4.421 4.460 -0.000 0.000 0.277 181 C C 2.513 177.517 174.990 0.023 0.000 1.265 181 C CA 1.157 60.199 59.018 0.040 0.000 1.752 181 C CB -1.557 26.216 27.740 0.055 0.000 1.998 181 C HN 0.648 nan 8.230 nan 0.000 0.489 182 V N 0.656 120.586 119.914 0.027 0.000 2.307 182 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 182 V C 2.546 178.617 176.094 -0.040 0.000 1.045 182 V CA 2.128 64.430 62.300 0.004 0.000 1.024 182 V CB -0.695 31.153 31.823 0.042 0.000 0.651 182 V HN 0.579 nan 8.190 nan 0.000 0.449 183 E N -0.072 120.138 120.200 0.016 0.000 2.110 183 E HA -0.180 4.169 4.350 -0.000 0.000 0.193 183 E C 2.376 178.916 176.600 -0.099 0.000 0.988 183 E CA 1.407 57.790 56.400 -0.029 0.000 0.804 183 E CB -0.029 29.724 29.700 0.087 0.000 0.745 183 E HN 0.559 nan 8.360 nan 0.000 0.458 184 S N -0.259 115.413 115.700 -0.046 0.000 2.368 184 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 184 S C 1.990 176.583 174.600 -0.013 0.000 1.029 184 S CA 1.481 59.653 58.200 -0.047 0.000 0.988 184 S CB -0.257 62.941 63.200 -0.003 0.000 0.838 184 S HN 0.334 nan 8.310 nan 0.000 0.462 185 T N 2.358 116.931 114.554 0.032 0.000 2.746 185 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 185 T C 1.777 176.550 174.700 0.121 0.000 1.039 185 T CA 1.229 63.412 62.100 0.139 0.000 1.142 185 T CB -0.295 68.612 68.868 0.066 0.000 0.866 185 T HN 0.331 nan 8.240 nan 0.000 0.444 186 M N 0.821 120.402 119.600 -0.032 0.000 2.080 186 M HA -0.167 4.313 4.480 -0.000 0.000 0.260 186 M C 2.390 178.635 176.300 -0.091 0.000 1.068 186 M CA 1.711 56.963 55.300 -0.081 0.000 1.109 186 M CB -0.104 32.343 32.600 -0.255 0.000 1.342 186 M HN 0.099 nan 8.290 nan 0.000 0.405 187 R N -0.850 119.480 120.500 -0.283 0.000 2.070 187 R HA -0.121 4.219 4.340 -0.000 0.000 0.233 187 R C 2.079 178.297 176.300 -0.136 0.000 1.137 187 R CA 2.172 57.974 56.100 -0.496 0.000 0.945 187 R CB -0.855 29.018 30.300 -0.712 0.000 0.845 187 R HN 0.427 nan 8.270 nan 0.000 0.430 188 T N -0.151 114.339 114.554 -0.108 0.000 2.777 188 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 188 T C 1.922 176.431 174.700 -0.317 0.000 1.040 188 T CA 1.323 63.330 62.100 -0.156 0.000 1.141 188 T CB -0.556 68.255 68.868 -0.094 0.000 0.868 188 T HN 0.539 nan 8.240 nan 0.000 0.444 189 G N 0.228 108.872 108.800 -0.259 0.000 2.469 189 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.219 189 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.219 189 G C 1.371 176.346 174.900 0.125 0.000 1.150 189 G CA 1.017 46.046 45.100 -0.117 0.000 0.763 189 G HN 0.535 nan 8.290 nan 0.000 0.561 190 Y N 1.418 121.736 120.300 0.031 0.000 2.145 190 Y HA -0.068 4.482 4.550 -0.000 0.000 0.286 190 Y C 2.847 178.770 175.900 0.039 0.000 1.145 190 Y CA 1.963 60.121 58.100 0.095 0.000 1.148 190 Y CB 0.042 38.650 38.460 0.245 0.000 0.981 190 Y HN 0.178 nan 8.280 nan 0.000 0.507 191 E N 0.273 120.526 120.200 0.089 0.000 2.204 191 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 191 E C 1.748 178.264 176.600 -0.139 0.000 0.990 191 E CA 1.127 57.518 56.400 -0.015 0.000 0.821 191 E CB -0.211 29.495 29.700 0.011 0.000 0.750 191 E HN 0.533 nan 8.360 nan 0.000 0.477 192 R N -0.660 119.736 120.500 -0.173 0.000 2.388 192 R HA 0.130 4.469 4.340 -0.000 0.000 0.247 192 R C 0.975 177.043 176.300 -0.388 0.000 0.931 192 R CA 0.476 56.429 56.100 -0.245 0.000 1.082 192 R CB 0.528 30.683 30.300 -0.241 0.000 1.135 192 R HN 0.215 nan 8.270 nan 0.000 0.525 193 G N 0.594 109.202 108.800 -0.321 0.000 2.176 193 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 193 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 193 G C 0.077 174.788 174.900 -0.315 0.000 0.979 193 G CA -0.366 44.526 45.100 -0.348 0.000 0.641 193 G HN 0.203 nan 8.290 nan 0.000 0.530 194 F N 0.982 120.879 119.950 -0.090 0.000 2.518 194 F HA 0.388 4.915 4.527 -0.000 0.000 0.359 194 F C 1.372 177.169 175.800 -0.005 0.000 1.118 194 F CA -0.061 57.926 58.000 -0.022 0.000 1.287 194 F CB 0.549 39.569 39.000 0.033 0.000 1.132 194 F HN 0.114 nan 8.300 nan 0.000 0.587 195 R N 2.968 123.589 120.500 0.202 0.000 2.309 195 R HA 0.349 4.689 4.340 -0.000 0.000 0.331 195 R C -1.469 174.933 176.300 0.169 0.000 1.116 195 R CA -0.277 55.912 56.100 0.150 0.000 0.970 195 R CB -0.113 30.247 30.300 0.101 0.000 1.024 195 R HN 0.516 nan 8.270 nan 0.000 0.472 196 V N 7.048 127.070 119.914 0.181 0.000 2.530 196 V HA 0.242 4.362 4.120 -0.000 0.000 0.282 196 V C 0.552 176.692 176.094 0.076 0.000 1.048 196 V CA -0.304 62.071 62.300 0.126 0.000 0.997 196 V CB 1.172 33.077 31.823 0.137 0.000 0.987 196 V HN 0.672 nan 8.190 nan 0.000 0.477 197 I N 4.456 125.051 120.570 0.041 0.000 2.389 197 I HA 0.389 4.559 4.170 -0.000 0.000 0.288 197 I C 0.333 176.449 176.117 -0.001 0.000 0.999 197 I CA -0.251 61.066 61.300 0.029 0.000 1.129 197 I CB 2.180 40.200 38.000 0.033 0.000 1.288 197 I HN 0.731 nan 8.210 nan 0.000 0.444 198 T N 4.683 119.231 114.554 -0.009 0.000 2.795 198 T HA 0.567 4.917 4.350 -0.000 0.000 0.282 198 T C -0.295 174.459 174.700 0.090 0.000 0.980 198 T CA -0.752 61.338 62.100 -0.016 0.000 1.012 198 T CB 1.158 69.922 68.868 -0.174 0.000 0.936 198 T HN 0.312 nan 8.240 nan 0.000 0.457 199 L N 4.450 125.728 121.223 0.092 0.000 2.334 199 L HA 0.217 4.557 4.340 -0.000 0.000 0.286 199 L C 2.098 179.045 176.870 0.129 0.000 1.108 199 L CA -0.614 54.281 54.840 0.092 0.000 0.875 199 L CB 0.378 42.477 42.059 0.068 0.000 1.246 199 L HN 1.045 nan 8.230 nan 0.000 0.439 200 T N -2.248 112.381 114.554 0.125 0.000 2.833 200 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 200 T C 0.996 175.744 174.700 0.080 0.000 1.054 200 T CA 1.294 63.450 62.100 0.093 0.000 1.135 200 T CB -0.189 68.706 68.868 0.046 0.000 0.869 200 T HN 0.646 nan 8.240 nan 0.000 0.466 201 D N -0.531 119.912 120.400 0.072 0.000 2.427 201 D HA 0.168 4.808 4.640 -0.000 0.000 0.224 201 D C 0.295 176.626 176.300 0.051 0.000 1.157 201 D CA -0.709 53.328 54.000 0.061 0.000 0.828 201 D CB -0.976 39.844 40.800 0.032 0.000 0.974 201 D HN 0.474 nan 8.370 nan 0.000 0.498 202 C N 0.794 120.131 119.300 0.062 0.000 2.859 202 C HA 0.459 4.919 4.460 -0.000 0.000 0.256 202 C C 0.227 175.215 174.990 -0.002 0.000 1.660 202 C CA -0.659 58.393 59.018 0.057 0.000 1.755 202 C CB -0.775 27.022 27.740 0.094 0.000 3.127 202 C HN 0.357 nan 8.230 nan 0.000 0.494 203 V N -1.651 118.247 119.914 -0.027 0.000 3.102 203 V HA 1.065 5.185 4.120 -0.000 0.000 0.312 203 V C -0.510 175.490 176.094 -0.156 0.000 1.135 203 V CA -0.559 61.658 62.300 -0.137 0.000 1.022 203 V CB 1.711 33.555 31.823 0.036 0.000 1.056 203 V HN 0.311 nan 8.190 nan 0.000 0.436 204 A N 1.111 123.723 122.820 -0.347 0.000 2.606 204 A HA 1.094 5.414 4.320 -0.000 0.000 0.293 204 A C -0.386 177.136 177.584 -0.103 0.000 1.082 204 A CA -0.215 51.664 52.037 -0.263 0.000 0.685 204 A CB 1.577 20.371 19.000 -0.344 0.000 1.284 204 A HN 2.587 nan 8.150 nan 0.000 0.408 205 A N -0.636 122.166 122.820 -0.031 0.000 2.504 205 A HA 0.792 5.112 4.320 -0.000 0.000 0.285 205 A C 0.804 178.393 177.584 0.007 0.000 1.261 205 A CA 0.418 52.466 52.037 0.019 0.000 0.741 205 A CB 0.167 19.210 19.000 0.072 0.000 1.327 205 A HN 1.830 nan 8.150 nan 0.000 0.441 206 T N -1.959 112.612 114.554 0.027 0.000 3.100 206 T HA 0.331 4.680 4.350 -0.000 0.000 0.253 206 T C 0.590 175.290 174.700 -0.000 0.000 1.118 206 T CA 0.903 63.019 62.100 0.027 0.000 1.058 206 T CB -0.387 68.513 68.868 0.052 0.000 0.953 206 T HN 1.655 nan 8.240 nan 0.000 0.515 207 S N -0.382 115.313 115.700 -0.009 0.000 2.543 207 S HA 0.397 4.867 4.470 -0.000 0.000 0.271 207 S C 0.374 174.954 174.600 -0.033 0.000 1.148 207 S CA -0.650 57.535 58.200 -0.026 0.000 0.914 207 S CB 2.152 65.344 63.200 -0.014 0.000 1.096 207 S HN 0.025 nan 8.310 nan 0.000 0.471 208 Q N 2.663 122.417 119.800 -0.077 0.000 2.084 208 Q HA -0.011 4.329 4.340 -0.000 0.000 0.202 208 Q C 2.159 178.134 176.000 -0.041 0.000 0.978 208 Q CA 3.001 58.744 55.803 -0.100 0.000 0.844 208 Q CB -0.651 27.971 28.738 -0.193 0.000 0.898 208 Q HN 0.975 nan 8.270 nan 0.000 0.426 209 E N 0.850 121.017 120.200 -0.055 0.000 2.031 209 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 209 E C 1.766 178.329 176.600 -0.061 0.000 0.994 209 E CA 1.548 57.913 56.400 -0.060 0.000 0.800 209 E CB -0.905 28.767 29.700 -0.048 0.000 0.752 209 E HN 0.732 nan 8.360 nan 0.000 0.447 210 E N -0.742 119.439 120.200 -0.032 0.000 2.085 210 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 210 E C 2.197 178.767 176.600 -0.050 0.000 0.994 210 E CA 1.394 57.776 56.400 -0.030 0.000 0.801 210 E CB -0.329 29.372 29.700 0.001 0.000 0.743 210 E HN 0.796 nan 8.360 nan 0.000 0.453 211 H N 1.307 120.299 119.070 -0.130 0.000 2.290 211 H HA -0.102 4.454 4.556 -0.000 0.000 0.298 211 H C 1.869 177.052 175.328 -0.241 0.000 1.087 211 H CA 2.169 58.115 56.048 -0.169 0.000 1.291 211 H CB 0.058 29.738 29.762 -0.136 0.000 1.369 211 H HN 0.023 nan 8.280 nan 0.000 0.492 212 N N 0.344 118.945 118.700 -0.165 0.000 2.188 212 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 212 N C 1.538 176.801 175.510 -0.411 0.000 1.018 212 N CA 1.041 53.934 53.050 -0.262 0.000 0.858 212 N CB -0.348 38.052 38.487 -0.144 0.000 0.989 212 N HN 0.451 nan 8.380 nan 0.000 0.426 213 N N 1.255 119.712 118.700 -0.405 0.000 2.080 213 N HA -0.030 4.709 4.740 -0.000 0.000 0.189 213 N C 1.744 176.969 175.510 -0.475 0.000 1.036 213 N CA 1.220 53.909 53.050 -0.602 0.000 0.846 213 N CB -0.583 37.672 38.487 -0.387 0.000 1.015 213 N HN 0.192 nan 8.380 nan 0.000 0.423 214 A N 1.476 124.101 122.820 -0.325 0.000 1.903 214 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 214 A C 2.379 179.629 177.584 -0.557 0.000 1.191 214 A CA 1.345 53.214 52.037 -0.280 0.000 0.638 214 A CB -0.904 17.955 19.000 -0.235 0.000 0.823 214 A HN 0.260 nan 8.150 nan 0.000 0.451 215 I N -0.232 119.819 120.570 -0.866 0.000 2.179 215 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 215 I C 2.632 178.518 176.117 -0.386 0.000 1.088 215 I CA 1.622 62.334 61.300 -0.980 0.000 1.357 215 I CB -0.169 37.338 38.000 -0.821 0.000 1.051 215 I HN 0.271 nan 8.210 nan 0.000 0.409 216 S N -0.534 114.979 115.700 -0.311 0.000 2.395 216 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 216 S C 1.742 176.426 174.600 0.140 0.000 1.027 216 S CA 0.944 59.076 58.200 -0.114 0.000 0.965 216 S CB -0.176 62.906 63.200 -0.197 0.000 0.812 216 S HN 0.302 nan 8.310 nan 0.000 0.482 217 Y N 1.554 121.827 120.300 -0.045 0.000 2.314 217 Y HA 0.226 4.776 4.550 -0.000 0.000 0.294 217 Y C 2.127 178.053 175.900 0.043 0.000 1.139 217 Y CA -0.328 57.768 58.100 -0.006 0.000 1.162 217 Y CB -0.980 37.477 38.460 -0.005 0.000 1.121 217 Y HN 0.142 nan 8.280 nan 0.000 0.529 218 D N -0.453 120.110 120.400 0.272 0.000 2.149 218 D HA -0.070 4.569 4.640 -0.000 0.000 0.206 218 D C 2.303 178.855 176.300 0.420 0.000 0.967 218 D CA 0.903 55.103 54.000 0.333 0.000 0.848 218 D CB -0.740 40.271 40.800 0.351 0.000 0.998 218 D HN 0.203 nan 8.370 nan 0.000 0.474 219 F N 0.858 120.861 119.950 0.088 0.000 2.154 219 F HA -0.146 4.381 4.527 -0.000 0.000 0.301 219 F C -0.501 175.322 175.800 0.039 0.000 1.087 219 F CA 0.667 58.708 58.000 0.068 0.000 1.274 219 F CB -1.021 37.986 39.000 0.011 0.000 1.009 219 F HN 0.103 nan 8.300 nan 0.000 0.485 220 P HA -0.095 nan 4.420 nan 0.000 0.229 220 P C 1.296 178.545 177.300 -0.085 0.000 1.160 220 P CA 1.253 64.386 63.100 0.054 0.000 0.777 220 P CB -0.114 31.615 31.700 0.050 0.000 0.814 221 M N -2.835 116.651 119.600 -0.190 0.000 2.349 221 M HA 0.014 4.494 4.480 -0.000 0.000 0.266 221 M C 0.585 176.275 176.300 -1.017 0.000 1.076 221 M CA 1.604 56.557 55.300 -0.579 0.000 1.126 221 M CB -0.194 31.942 32.600 -0.775 0.000 1.392 221 M HN -0.094 nan 8.290 nan 0.000 0.440 222 F N -1.121 118.597 119.950 -0.386 0.000 2.798 222 F HA 0.236 4.763 4.527 -0.000 0.000 0.328 222 F C 0.857 176.513 175.800 -0.239 0.000 1.098 222 F CA -0.459 57.158 58.000 -0.637 0.000 1.172 222 F CB 0.493 39.256 39.000 -0.396 0.000 1.072 222 F HN -0.026 nan 8.300 nan 0.000 0.555 223 S N -1.146 114.559 115.700 0.009 0.000 2.672 223 S HA 0.693 5.163 4.470 -0.000 0.000 0.271 223 S C -1.391 173.248 174.600 0.064 0.000 1.171 223 S CA -0.767 57.470 58.200 0.062 0.000 0.817 223 S CB 1.727 64.912 63.200 -0.025 0.000 1.150 223 S HN -0.248 nan 8.310 nan 0.000 0.478 224 V N 2.433 122.388 119.914 0.069 0.000 2.275 224 V HA 0.465 4.585 4.120 -0.000 0.000 0.272 224 V C -2.634 173.503 176.094 0.071 0.000 1.028 224 V CA -1.720 60.619 62.300 0.066 0.000 0.810 224 V CB 0.512 32.372 31.823 0.061 0.000 1.043 224 V HN 0.722 nan 8.190 nan 0.000 0.453 225 P HA 0.393 nan 4.420 nan 0.000 0.276 225 P C -0.457 176.894 177.300 0.085 0.000 1.235 225 P CA 0.118 63.294 63.100 0.127 0.000 0.772 225 P CB 0.624 32.429 31.700 0.175 0.000 0.871 226 M N 0.761 120.408 119.600 0.079 0.000 2.667 226 M HA 0.449 4.929 4.480 -0.000 0.000 0.286 226 M C 0.279 176.611 176.300 0.053 0.000 1.270 226 M CA -0.804 54.529 55.300 0.055 0.000 0.826 226 M CB 2.224 34.850 32.600 0.043 0.000 1.743 226 M HN 0.196 nan 8.290 nan 0.000 0.460 227 T N -1.938 112.639 114.554 0.038 0.000 2.902 227 T HA 0.314 4.664 4.350 -0.000 0.000 0.280 227 T C 1.141 175.858 174.700 0.029 0.000 0.992 227 T CA -0.154 61.966 62.100 0.033 0.000 1.015 227 T CB 1.125 70.007 68.868 0.023 0.000 1.044 227 T HN 0.806 nan 8.240 nan 0.000 0.520 228 S N 1.612 117.328 115.700 0.026 0.000 2.368 228 S HA -0.216 4.254 4.470 -0.000 0.000 0.226 228 S C 2.441 177.050 174.600 0.014 0.000 1.044 228 S CA 1.089 59.300 58.200 0.019 0.000 1.062 228 S CB -1.482 61.728 63.200 0.017 0.000 0.931 228 S HN 1.116 nan 8.310 nan 0.000 0.440 229 A N 2.514 125.341 122.820 0.012 0.000 1.908 229 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 229 A C 1.998 179.588 177.584 0.010 0.000 1.181 229 A CA 1.890 53.933 52.037 0.009 0.000 0.627 229 A CB -1.056 17.948 19.000 0.007 0.000 0.818 229 A HN 0.518 nan 8.150 nan 0.000 0.445 230 D N -0.369 120.039 120.400 0.014 0.000 2.117 230 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 230 D C 2.103 178.412 176.300 0.014 0.000 0.987 230 D CA 1.484 55.493 54.000 0.015 0.000 0.829 230 D CB -0.464 40.348 40.800 0.020 0.000 0.961 230 D HN 0.227 nan 8.370 nan 0.000 0.460 231 V N 1.179 121.102 119.914 0.015 0.000 2.270 231 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 231 V C 2.571 178.669 176.094 0.007 0.000 1.043 231 V CA 1.077 63.384 62.300 0.013 0.000 1.014 231 V CB -0.377 31.454 31.823 0.012 0.000 0.645 231 V HN 0.167 nan 8.190 nan 0.000 0.447 232 I N 0.537 121.110 120.570 0.005 0.000 2.118 232 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 232 I C 2.679 178.799 176.117 0.003 0.000 1.070 232 I CA 1.808 63.109 61.300 0.002 0.000 1.327 232 I CB -0.625 37.376 38.000 0.002 0.000 1.034 232 I HN 0.312 nan 8.210 nan 0.000 0.405 233 A N 0.569 123.392 122.820 0.005 0.000 1.902 233 A HA -0.190 4.129 4.320 -0.000 0.000 0.217 233 A C 2.541 180.129 177.584 0.006 0.000 1.181 233 A CA 1.942 53.983 52.037 0.006 0.000 0.623 233 A CB -0.917 18.087 19.000 0.007 0.000 0.818 233 A HN 0.461 nan 8.150 nan 0.000 0.443 234 A N -0.313 122.512 122.820 0.008 0.000 1.908 234 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 234 A C 2.146 179.733 177.584 0.006 0.000 1.181 234 A CA 1.552 53.594 52.037 0.008 0.000 0.627 234 A CB -0.620 18.387 19.000 0.011 0.000 0.818 234 A HN 0.483 nan 8.150 nan 0.000 0.445 235 L N -0.828 120.397 121.223 0.004 0.000 2.131 235 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 235 L C 1.299 178.170 176.870 0.001 0.000 1.092 235 L CA 0.753 55.594 54.840 0.001 0.000 0.759 235 L CB -0.295 41.763 42.059 -0.002 0.000 0.903 235 L HN 0.460 nan 8.230 nan 0.000 0.435 236 E N 0.000 120.201 120.200 0.002 0.000 2.725 236 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 236 E CA 0.000 56.401 56.400 0.002 0.000 0.976 236 E CB 0.000 29.701 29.700 0.002 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440