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 2wn2_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMSTQGLVQL LANAQCHLRT STNYNGVHTQ FNSALNYKNN GTNTIDGSEA DATA SEQUENCE WCSSIVDTNQ YIVAGCEVPR TFMCVALQGR GDADQWVTSY KIRYSLDNVS DATA SEQUENCE WFEYRNGAAV TGVTDRNTVV NHFFDTPIRA RSIAIHPLTW NGHISLRCEF DATA SEQUENCE YTQPVQSSVT QVGADIYTGD NCALNTGSGK REVVVPVKFQ FEFATLPKVA DATA SEQUENCE LNFDQIDCTD ATNQTRIGVQ PRNITTKGFD CVFYTWNENK VYSLRADYIA DATA SEQUENCE TALE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.587 177.584 0.004 0.000 1.274 0 A CA 0.000 52.045 52.037 0.013 0.000 0.836 0 A CB 0.000 19.016 19.000 0.027 0.000 0.831 1 M N 1.739 121.339 119.600 -0.000 0.000 2.202 1 M HA -0.154 4.316 4.480 -0.017 0.000 0.262 1 M C 2.071 178.364 176.300 -0.012 0.000 1.063 1 M CA 2.445 57.742 55.300 -0.005 0.000 1.097 1 M CB -0.093 32.500 32.600 -0.011 0.000 1.382 1 M HN 0.692 nan 8.290 nan 0.000 0.413 2 S N -1.572 114.119 115.700 -0.014 0.000 2.447 2 S HA -0.079 4.381 4.470 -0.017 0.000 0.233 2 S C 1.523 176.164 174.600 0.068 0.000 1.006 2 S CA 1.302 59.499 58.200 -0.005 0.000 0.957 2 S CB -0.961 62.252 63.200 0.022 0.000 0.773 2 S HN 0.659 nan 8.310 nan 0.000 0.507 3 T N -1.515 113.031 114.554 -0.013 0.000 3.174 3 T HA 0.282 4.621 4.350 -0.017 0.000 0.269 3 T C 0.203 174.918 174.700 0.026 0.000 1.017 3 T CA -0.575 61.486 62.100 -0.064 0.000 0.899 3 T CB -0.320 68.233 68.868 -0.525 0.000 1.077 3 T HN 0.428 nan 8.240 nan 0.000 0.552 4 Q N 1.070 120.888 119.800 0.029 0.000 2.308 4 Q HA 0.326 4.656 4.340 -0.017 0.000 0.313 4 Q C 1.420 177.451 176.000 0.050 0.000 1.075 4 Q CA 1.694 57.520 55.803 0.040 0.000 0.995 4 Q CB -0.462 28.288 28.738 0.020 0.000 1.107 4 Q HN 0.687 nan 8.270 nan 0.000 0.380 5 G N 3.005 111.839 108.800 0.057 0.000 2.176 5 G HA2 -0.246 3.704 3.960 -0.017 0.000 0.253 5 G HA3 -0.246 3.704 3.960 -0.017 0.000 0.253 5 G C -0.105 174.834 174.900 0.065 0.000 0.979 5 G CA 0.153 45.283 45.100 0.050 0.000 0.641 5 G HN 0.524 nan 8.290 nan 0.000 0.530 6 L N 0.622 121.906 121.223 0.101 0.000 2.375 6 L HA 0.639 4.968 4.340 -0.017 0.000 0.268 6 L C 0.909 177.854 176.870 0.124 0.000 1.058 6 L CA -1.292 53.623 54.840 0.125 0.000 0.803 6 L CB 1.643 43.819 42.059 0.196 0.000 1.212 6 L HN -0.091 nan 8.230 nan 0.000 0.451 7 V N 1.662 121.618 119.914 0.071 0.000 2.455 7 V HA 0.058 4.167 4.120 -0.017 0.000 0.273 7 V C 0.131 176.218 176.094 -0.013 0.000 1.045 7 V CA -0.344 61.969 62.300 0.022 0.000 0.976 7 V CB 0.892 32.699 31.823 -0.026 0.000 0.993 7 V HN 0.711 nan 8.190 nan 0.000 0.475 8 Q N 4.502 124.274 119.800 -0.046 0.000 2.369 8 Q HA 0.294 4.624 4.340 -0.017 0.000 0.247 8 Q C 0.874 176.799 176.000 -0.125 0.000 1.083 8 Q CA -0.203 55.481 55.803 -0.199 0.000 0.905 8 Q CB 1.014 29.674 28.738 -0.129 0.000 1.305 8 Q HN 0.688 nan 8.270 nan 0.000 0.465 9 L N 1.882 123.036 121.223 -0.115 0.000 1.994 9 L HA -0.242 4.088 4.340 -0.017 0.000 0.208 9 L C 1.514 178.387 176.870 0.005 0.000 1.071 9 L CA 1.119 55.947 54.840 -0.020 0.000 0.745 9 L CB -0.171 41.927 42.059 0.065 0.000 0.892 9 L HN 0.645 nan 8.230 nan 0.000 0.431 10 L N -0.312 120.914 121.223 0.006 0.000 2.056 10 L HA -0.104 4.226 4.340 -0.017 0.000 0.207 10 L C 2.758 179.632 176.870 0.008 0.000 1.078 10 L CA 1.769 56.621 54.840 0.019 0.000 0.749 10 L CB -1.072 40.998 42.059 0.018 0.000 0.901 10 L HN 0.149 nan 8.230 nan 0.000 0.433 11 A N -0.575 122.236 122.820 -0.015 0.000 1.940 11 A HA -0.205 4.105 4.320 -0.017 0.000 0.219 11 A C 1.999 179.589 177.584 0.010 0.000 1.176 11 A CA 1.875 53.913 52.037 0.003 0.000 0.631 11 A CB -0.563 18.433 19.000 -0.006 0.000 0.814 11 A HN 0.542 nan 8.150 nan 0.000 0.446 12 N N -0.677 118.024 118.700 0.002 0.000 2.322 12 N HA 0.245 4.975 4.740 -0.017 0.000 0.194 12 N C 0.603 176.122 175.510 0.015 0.000 1.126 12 N CA 0.753 53.808 53.050 0.007 0.000 0.845 12 N CB 0.194 38.681 38.487 -0.001 0.000 0.976 12 N HN 0.558 nan 8.380 nan 0.000 0.475 13 A N 1.017 123.850 122.820 0.023 0.000 2.745 13 A HA -0.202 4.108 4.320 -0.017 0.000 0.296 13 A C 1.228 178.833 177.584 0.035 0.000 1.500 13 A CA 0.664 52.721 52.037 0.034 0.000 0.766 13 A CB -1.497 17.525 19.000 0.036 0.000 1.030 13 A HN 0.290 nan 8.150 nan 0.000 0.489 14 Q N -1.571 118.246 119.800 0.028 0.000 2.403 14 Q HA 0.138 4.468 4.340 -0.017 0.000 0.203 14 Q C 0.834 176.859 176.000 0.042 0.000 0.932 14 Q CA 1.280 57.098 55.803 0.025 0.000 0.945 14 Q CB 0.123 28.863 28.738 0.003 0.000 1.045 14 Q HN 1.357 nan 8.270 nan 0.000 0.511 15 C N -1.987 117.349 119.300 0.060 0.000 2.898 15 C HA 0.659 5.108 4.460 -0.017 0.000 0.304 15 C C -0.009 175.041 174.990 0.100 0.000 1.237 15 C CA -1.408 57.658 59.018 0.081 0.000 1.529 15 C CB 0.990 28.778 27.740 0.080 0.000 2.021 15 C HN 0.362 nan 8.230 nan 0.000 0.474 16 H N 0.556 119.642 119.070 0.026 0.000 2.562 16 H HA 0.706 5.251 4.556 -0.018 0.000 0.352 16 H C -0.901 174.428 175.328 0.001 0.000 1.125 16 H CA -0.157 55.900 56.048 0.016 0.000 1.379 16 H CB 0.602 30.371 29.762 0.011 0.000 1.464 16 H HN 0.742 nan 8.280 nan 0.000 0.563 17 L N 5.627 126.447 121.223 -0.672 0.000 2.349 17 L HA 0.470 4.800 4.340 -0.017 0.000 0.278 17 L C -0.165 176.331 176.870 -0.624 0.000 0.996 17 L CA -0.628 53.931 54.840 -0.468 0.000 0.825 17 L CB 1.561 43.421 42.059 -0.332 0.000 1.243 17 L HN 0.560 nan 8.230 nan 0.000 0.412 18 R N 1.796 122.109 120.500 -0.310 0.000 2.494 18 R HA 0.657 4.987 4.340 -0.017 0.000 0.305 18 R C -0.655 175.484 176.300 -0.267 0.000 0.959 18 R CA -0.331 55.653 56.100 -0.193 0.000 0.864 18 R CB 1.857 32.172 30.300 0.025 0.000 1.159 18 R HN 0.720 nan 8.270 nan 0.000 0.446 19 T N -0.011 114.329 114.554 -0.356 0.000 2.940 19 T HA 0.207 4.547 4.350 -0.017 0.000 0.288 19 T C 1.247 175.702 174.700 -0.408 0.000 1.033 19 T CA -0.397 61.376 62.100 -0.544 0.000 1.033 19 T CB 1.766 70.170 68.868 -0.773 0.000 1.079 19 T HN 0.616 nan 8.240 nan 0.000 0.496 20 S N 1.303 116.580 115.700 -0.705 0.000 2.348 20 S HA 0.089 4.549 4.470 -0.017 0.000 0.221 20 S C 1.084 175.543 174.600 -0.235 0.000 1.033 20 S CA 0.938 58.712 58.200 -0.710 0.000 1.010 20 S CB -0.991 61.593 63.200 -1.026 0.000 0.891 20 S HN 1.370 nan 8.310 nan 0.000 0.442 21 T N -0.773 113.748 114.554 -0.056 0.000 2.853 21 T HA 0.616 4.955 4.350 -0.017 0.000 0.311 21 T C -1.841 172.997 174.700 0.231 0.000 1.307 21 T CA -1.100 61.022 62.100 0.036 0.000 1.019 21 T CB 1.640 70.502 68.868 -0.010 0.000 1.264 21 T HN 0.130 nan 8.240 nan 0.000 0.497 22 N N 0.530 119.328 118.700 0.163 0.000 2.296 22 N HA 0.324 5.054 4.740 -0.017 0.000 0.294 22 N C -0.046 175.529 175.510 0.109 0.000 1.033 22 N CA -0.735 52.452 53.050 0.228 0.000 0.839 22 N CB 1.878 40.469 38.487 0.173 0.000 1.395 22 N HN 0.751 nan 8.380 nan 0.000 0.479 23 Y N 2.818 123.083 120.300 -0.058 0.000 2.081 23 Y HA -0.287 4.258 4.550 -0.008 0.000 0.280 23 Y C 0.783 176.584 175.900 -0.164 0.000 1.163 23 Y CA 2.055 60.044 58.100 -0.186 0.000 1.135 23 Y CB 0.233 38.431 38.460 -0.438 0.000 0.970 23 Y HN 0.793 nan 8.280 nan 0.000 0.498 24 N N -3.230 115.435 118.700 -0.058 0.000 3.526 24 N HA 0.203 4.932 4.740 -0.017 0.000 0.328 24 N C 0.737 176.319 175.510 0.120 0.000 1.601 24 N CA -0.057 52.971 53.050 -0.037 0.000 0.834 24 N CB 0.054 38.470 38.487 -0.118 0.000 1.983 24 N HN -0.019 nan 8.380 nan 0.000 0.579 25 G N -1.041 107.821 108.800 0.104 0.000 2.744 25 G HA2 0.104 4.054 3.960 -0.017 0.000 0.211 25 G HA3 0.104 4.054 3.960 -0.017 0.000 0.211 25 G C 0.747 175.745 174.900 0.164 0.000 1.143 25 G CA 0.958 46.127 45.100 0.115 0.000 0.788 25 G HN 0.855 nan 8.290 nan 0.000 0.534 26 V N -3.177 116.867 119.914 0.217 0.000 3.214 26 V HA 0.438 4.547 4.120 -0.017 0.000 0.330 26 V C 0.482 176.594 176.094 0.030 0.000 1.403 26 V CA -0.448 61.940 62.300 0.148 0.000 1.143 26 V CB -0.711 31.169 31.823 0.096 0.000 1.098 26 V HN 0.192 nan 8.190 nan 0.000 0.463 27 H N 0.824 119.960 119.070 0.110 0.000 2.575 27 H HA 0.420 4.968 4.556 -0.013 0.000 0.256 27 H C 1.078 176.491 175.328 0.141 0.000 1.162 27 H CA 0.467 56.572 56.048 0.096 0.000 0.969 27 H CB 0.373 30.198 29.762 0.106 0.000 1.796 27 H HN 0.650 nan 8.280 nan 0.000 0.607 28 T N -2.027 112.644 114.554 0.195 0.000 2.849 28 T HA 0.013 4.353 4.350 -0.017 0.000 0.276 28 T C 1.632 176.385 174.700 0.088 0.000 0.971 28 T CA -0.835 61.350 62.100 0.142 0.000 0.949 28 T CB 1.122 69.915 68.868 -0.124 0.000 1.093 28 T HN 0.313 nan 8.240 nan 0.000 0.545 29 Q N -0.134 119.583 119.800 -0.140 0.000 2.439 29 Q HA -0.098 4.231 4.340 -0.017 0.000 0.211 29 Q C 1.340 177.257 176.000 -0.139 0.000 0.978 29 Q CA 1.219 56.888 55.803 -0.223 0.000 0.897 29 Q CB -0.764 27.727 28.738 -0.411 0.000 0.956 29 Q HN 0.690 nan 8.270 nan 0.000 0.483 30 F N 2.029 121.912 119.950 -0.113 0.000 2.408 30 F HA -0.046 4.472 4.527 -0.016 0.000 0.300 30 F C 0.987 176.592 175.800 -0.325 0.000 1.090 30 F CA 0.596 58.509 58.000 -0.145 0.000 1.427 30 F CB -0.268 38.682 39.000 -0.084 0.000 1.070 30 F HN 0.188 nan 8.300 nan 0.000 0.549 31 N N -1.219 117.324 118.700 -0.261 0.000 2.238 31 N HA 0.014 4.744 4.740 -0.017 0.000 0.222 31 N C 1.508 176.701 175.510 -0.529 0.000 1.133 31 N CA 0.592 53.114 53.050 -0.881 0.000 0.854 31 N CB -0.115 38.038 38.487 -0.558 0.000 1.041 31 N HN 0.150 nan 8.380 nan 0.000 0.510 32 S N -1.148 114.424 115.700 -0.213 0.000 2.503 32 S HA 0.290 4.750 4.470 -0.017 0.000 0.217 32 S C 1.044 175.643 174.600 -0.002 0.000 0.999 32 S CA -0.474 57.707 58.200 -0.032 0.000 0.914 32 S CB 0.123 63.318 63.200 -0.008 0.000 0.782 32 S HN 0.220 nan 8.310 nan 0.000 0.520 33 A N 2.307 125.128 122.820 0.002 0.000 2.511 33 A HA 0.465 4.774 4.320 -0.017 0.000 0.242 33 A C 0.225 177.865 177.584 0.093 0.000 1.069 33 A CA -0.468 51.602 52.037 0.054 0.000 0.763 33 A CB -0.329 18.725 19.000 0.091 0.000 1.001 33 A HN 0.528 nan 8.150 nan 0.000 0.498 34 L N 2.702 123.953 121.223 0.047 0.000 2.628 34 L HA -0.099 4.231 4.340 -0.017 0.000 0.292 34 L C 0.876 177.802 176.870 0.093 0.000 1.250 34 L CA 1.472 56.348 54.840 0.060 0.000 0.892 34 L CB -0.462 41.621 42.059 0.040 0.000 1.138 34 L HN 0.889 nan 8.230 nan 0.000 0.502 35 N N 1.853 120.610 118.700 0.095 0.000 2.753 35 N HA -0.343 4.387 4.740 -0.017 0.000 0.251 35 N C -0.309 175.255 175.510 0.091 0.000 1.097 35 N CA 1.116 54.212 53.050 0.077 0.000 0.786 35 N CB -1.838 36.680 38.487 0.050 0.000 1.137 35 N HN 0.682 nan 8.380 nan 0.000 0.566 36 Y N 1.935 122.249 120.300 0.023 0.000 2.721 36 Y HA 0.060 4.600 4.550 -0.016 0.000 0.329 36 Y C 0.477 176.388 175.900 0.019 0.000 1.211 36 Y CA 0.728 58.843 58.100 0.024 0.000 1.512 36 Y CB 0.424 38.906 38.460 0.036 0.000 1.249 36 Y HN -0.039 nan 8.280 nan 0.000 0.549 37 K N 5.430 125.432 120.400 -0.663 0.000 2.422 37 K HA 0.314 4.624 4.320 -0.017 0.000 0.251 37 K C -0.990 175.186 176.600 -0.707 0.000 0.933 37 K CA -1.130 54.846 56.287 -0.517 0.000 0.798 37 K CB 1.519 33.882 32.500 -0.228 0.000 1.238 37 K HN 0.802 nan 8.250 nan 0.000 0.428 38 N N 0.181 118.613 118.700 -0.446 0.000 3.184 38 N HA 0.151 4.881 4.740 -0.017 0.000 0.353 38 N C -0.874 174.555 175.510 -0.135 0.000 1.441 38 N CA -0.810 52.066 53.050 -0.290 0.000 0.723 38 N CB 0.044 38.446 38.487 -0.141 0.000 1.547 38 N HN 0.309 nan 8.380 nan 0.000 0.624 39 N N -0.765 117.893 118.700 -0.070 0.000 2.402 39 N HA 0.203 4.933 4.740 -0.017 0.000 0.259 39 N C 0.746 176.238 175.510 -0.030 0.000 1.167 39 N CA 0.079 53.103 53.050 -0.043 0.000 0.949 39 N CB 0.255 38.729 38.487 -0.022 0.000 1.212 39 N HN 0.725 nan 8.380 nan 0.000 0.493 40 G N 1.566 110.346 108.800 -0.033 0.000 2.598 40 G HA2 -0.183 3.767 3.960 -0.017 0.000 0.215 40 G HA3 -0.183 3.767 3.960 -0.017 0.000 0.215 40 G C 1.224 176.117 174.900 -0.011 0.000 1.131 40 G CA 1.108 46.195 45.100 -0.021 0.000 0.785 40 G HN 0.646 nan 8.290 nan 0.000 0.539 41 T N -3.145 111.403 114.554 -0.011 0.000 3.060 41 T HA 0.171 4.510 4.350 -0.017 0.000 0.249 41 T C 0.584 175.284 174.700 -0.001 0.000 1.079 41 T CA -0.249 61.848 62.100 -0.005 0.000 1.013 41 T CB 0.227 69.091 68.868 -0.006 0.000 0.975 41 T HN 0.075 nan 8.240 nan 0.000 0.518 42 N N 1.453 120.153 118.700 -0.000 0.000 2.410 42 N HA 0.245 4.974 4.740 -0.017 0.000 0.287 42 N C 0.883 176.399 175.510 0.010 0.000 1.044 42 N CA -0.083 52.970 53.050 0.006 0.000 0.881 42 N CB 2.252 40.742 38.487 0.005 0.000 1.405 42 N HN 0.218 nan 8.380 nan 0.000 0.490 43 T N 0.513 115.077 114.554 0.016 0.000 3.035 43 T HA -0.063 4.277 4.350 -0.017 0.000 0.268 43 T C 1.829 176.548 174.700 0.031 0.000 1.109 43 T CA 0.751 62.865 62.100 0.023 0.000 1.119 43 T CB -0.430 68.456 68.868 0.029 0.000 0.900 43 T HN 0.645 nan 8.240 nan 0.000 0.503 44 I N 0.800 121.388 120.570 0.030 0.000 2.928 44 I HA 0.041 4.200 4.170 -0.017 0.000 0.266 44 I C 1.628 177.771 176.117 0.043 0.000 1.234 44 I CA 1.112 62.436 61.300 0.039 0.000 1.483 44 I CB -0.409 37.611 38.000 0.033 0.000 1.097 44 I HN 0.063 nan 8.210 nan 0.000 0.455 45 D N 1.213 121.634 120.400 0.034 0.000 2.349 45 D HA 0.202 4.832 4.640 -0.017 0.000 0.224 45 D C 1.223 177.540 176.300 0.029 0.000 1.029 45 D CA 0.798 54.825 54.000 0.045 0.000 0.879 45 D CB -0.090 40.741 40.800 0.052 0.000 0.906 45 D HN 0.558 nan 8.370 nan 0.000 0.528 46 G N 0.737 109.528 108.800 -0.015 0.000 2.512 46 G HA2 -0.204 3.745 3.960 -0.017 0.000 0.240 46 G HA3 -0.204 3.745 3.960 -0.017 0.000 0.240 46 G C -0.117 174.664 174.900 -0.199 0.000 1.246 46 G CA 0.259 45.259 45.100 -0.167 0.000 0.919 46 G HN 0.905 nan 8.290 nan 0.000 0.577 47 S N -0.268 115.186 115.700 -0.409 0.000 2.616 47 S HA 0.632 5.092 4.470 -0.017 0.000 0.277 47 S C 0.102 174.733 174.600 0.053 0.000 1.234 47 S CA 0.064 58.136 58.200 -0.212 0.000 1.028 47 S CB 1.934 64.955 63.200 -0.298 0.000 0.988 47 S HN 0.687 nan 8.310 nan 0.000 0.522 48 E N 1.177 121.451 120.200 0.124 0.000 2.261 48 E HA 0.518 4.858 4.350 -0.017 0.000 0.308 48 E C -0.132 176.597 176.600 0.215 0.000 1.400 48 E CA -0.324 56.254 56.400 0.296 0.000 1.542 48 E CB -0.047 29.753 29.700 0.168 0.000 1.369 48 E HN 0.762 nan 8.360 nan 0.000 0.493 49 A N 1.229 124.123 122.820 0.123 0.000 2.549 49 A HA 0.191 4.501 4.320 -0.017 0.000 0.297 49 A C -2.110 175.508 177.584 0.057 0.000 0.983 49 A CA -1.072 51.010 52.037 0.075 0.000 0.654 49 A CB 0.136 19.171 19.000 0.057 0.000 1.319 49 A HN 0.380 nan 8.150 nan 0.000 0.428 50 W N 1.825 123.094 121.300 -0.052 0.000 2.304 50 W HA 0.568 5.216 4.660 -0.021 0.000 0.313 50 W C -0.677 175.852 176.519 0.017 0.000 1.323 50 W CA -0.411 56.912 57.345 -0.037 0.000 1.223 50 W CB 0.720 30.137 29.460 -0.072 0.000 1.237 50 W HN 0.753 nan 8.180 nan 0.000 0.535 51 C N 6.213 125.107 119.300 -0.677 0.000 2.441 51 C HA 0.570 5.020 4.460 -0.017 0.000 0.318 51 C C 0.654 175.207 174.990 -0.729 0.000 1.222 51 C CA -0.786 57.823 59.018 -0.683 0.000 1.474 51 C CB 0.482 28.084 27.740 -0.230 0.000 2.125 51 C HN 0.743 nan 8.230 nan 0.000 0.479 52 S N 1.675 116.903 115.700 -0.788 0.000 2.608 52 S HA 0.270 4.730 4.470 -0.017 0.000 0.261 52 S C 1.008 175.603 174.600 -0.008 0.000 1.314 52 S CA 0.268 58.241 58.200 -0.379 0.000 0.992 52 S CB 0.908 63.826 63.200 -0.471 0.000 0.935 52 S HN 1.054 nan 8.310 nan 0.000 0.564 53 S N 0.574 116.287 115.700 0.021 0.000 2.475 53 S HA 0.276 4.736 4.470 -0.017 0.000 0.224 53 S C 0.427 175.031 174.600 0.006 0.000 1.042 53 S CA -0.363 57.880 58.200 0.072 0.000 0.935 53 S CB -0.588 62.604 63.200 -0.014 0.000 0.801 53 S HN 0.680 nan 8.310 nan 0.000 0.509 54 I N 2.366 122.887 120.570 -0.081 0.000 2.392 54 I HA 0.385 4.545 4.170 -0.017 0.000 0.295 54 I C -1.080 174.888 176.117 -0.248 0.000 0.985 54 I CA -0.943 60.288 61.300 -0.114 0.000 1.221 54 I CB 2.114 40.063 38.000 -0.085 0.000 1.366 54 I HN -0.035 nan 8.210 nan 0.000 0.467 55 V N 5.734 125.496 119.914 -0.254 0.000 2.259 55 V HA 0.321 4.431 4.120 -0.017 0.000 0.267 55 V C -0.588 175.379 176.094 -0.212 0.000 1.051 55 V CA -0.262 61.773 62.300 -0.441 0.000 0.830 55 V CB 0.165 31.738 31.823 -0.416 0.000 1.080 55 V HN 0.876 nan 8.190 nan 0.000 0.467 56 D N 2.050 122.301 120.400 -0.248 0.000 2.838 56 D HA 0.182 4.811 4.640 -0.017 0.000 0.334 56 D C 0.651 177.002 176.300 0.086 0.000 1.315 56 D CA 0.156 54.189 54.000 0.055 0.000 0.917 56 D CB 1.322 42.156 40.800 0.058 0.000 1.435 56 D HN 0.216 nan 8.370 nan 0.000 0.517 57 T N -2.722 111.975 114.554 0.239 0.000 3.188 57 T HA 0.184 4.524 4.350 -0.017 0.000 0.250 57 T C 0.220 175.044 174.700 0.208 0.000 1.077 57 T CA -0.188 62.080 62.100 0.280 0.000 0.967 57 T CB -0.598 68.424 68.868 0.257 0.000 1.006 57 T HN 0.336 nan 8.240 nan 0.000 0.552 58 N N 1.294 120.081 118.700 0.145 0.000 2.214 58 N HA 0.122 4.851 4.740 -0.017 0.000 0.214 58 N C 0.014 175.629 175.510 0.176 0.000 1.132 58 N CA -0.053 53.104 53.050 0.177 0.000 0.856 58 N CB 0.432 38.991 38.487 0.119 0.000 1.020 58 N HN 0.478 nan 8.380 nan 0.000 0.509 59 Q N 0.729 120.581 119.800 0.087 0.000 2.256 59 Q HA 0.354 4.684 4.340 -0.017 0.000 0.232 59 Q C -0.394 175.652 176.000 0.077 0.000 0.965 59 Q CA -0.342 55.437 55.803 -0.039 0.000 0.908 59 Q CB 1.069 29.762 28.738 -0.075 0.000 1.209 59 Q HN 0.284 nan 8.270 nan 0.000 0.489 60 Y N -2.349 117.983 120.300 0.053 0.000 2.687 60 Y HA 0.620 5.161 4.550 -0.015 0.000 0.338 60 Y C -1.650 174.029 175.900 -0.369 0.000 1.189 60 Y CA -1.199 56.787 58.100 -0.191 0.000 1.097 60 Y CB 0.800 38.899 38.460 -0.601 0.000 1.342 60 Y HN 0.551 nan 8.280 nan 0.000 0.461 61 I N 2.610 123.050 120.570 -0.217 0.000 2.465 61 I HA 0.760 4.920 4.170 -0.017 0.000 0.291 61 I C -1.555 174.513 176.117 -0.081 0.000 1.014 61 I CA -1.105 59.961 61.300 -0.390 0.000 1.093 61 I CB 1.517 39.137 38.000 -0.633 0.000 1.267 61 I HN 0.616 nan 8.210 nan 0.000 0.431 62 V N 7.117 126.995 119.914 -0.061 0.000 2.459 62 V HA 0.706 4.816 4.120 -0.017 0.000 0.295 62 V C 0.202 176.289 176.094 -0.011 0.000 1.029 62 V CA -0.559 61.742 62.300 0.002 0.000 0.874 62 V CB 1.356 33.190 31.823 0.018 0.000 0.985 62 V HN 0.809 nan 8.190 nan 0.000 0.438 63 A N 3.433 126.245 122.820 -0.013 0.000 2.271 63 A HA 0.823 5.133 4.320 -0.017 0.000 0.317 63 A C 0.283 177.872 177.584 0.007 0.000 1.245 63 A CA -0.182 51.845 52.037 -0.016 0.000 0.857 63 A CB 0.998 19.964 19.000 -0.057 0.000 1.175 63 A HN 1.083 nan 8.150 nan 0.000 0.512 64 G N 0.806 109.651 108.800 0.075 0.000 2.487 64 G HA2 0.507 4.457 3.960 -0.017 0.000 0.314 64 G HA3 0.507 4.457 3.960 -0.017 0.000 0.314 64 G C -0.692 174.266 174.900 0.096 0.000 1.267 64 G CA -0.276 44.884 45.100 0.099 0.000 0.937 64 G HN 0.807 nan 8.290 nan 0.000 0.481 65 C N 1.780 121.131 119.300 0.086 0.000 2.382 65 C HA 0.403 4.852 4.460 -0.017 0.000 0.327 65 C C 1.393 176.411 174.990 0.046 0.000 1.250 65 C CA -0.521 58.537 59.018 0.067 0.000 1.707 65 C CB 1.626 29.405 27.740 0.065 0.000 2.272 65 C HN 0.927 nan 8.230 nan 0.000 0.506 66 E N 0.599 120.818 120.200 0.031 0.000 2.299 66 E HA 0.004 4.344 4.350 -0.017 0.000 0.193 66 E C 0.015 176.623 176.600 0.012 0.000 0.998 66 E CA 0.774 57.185 56.400 0.019 0.000 0.851 66 E CB 0.295 30.003 29.700 0.013 0.000 0.795 66 E HN 0.485 nan 8.360 nan 0.000 0.492 67 V N 3.131 123.050 119.914 0.008 0.000 2.398 67 V HA 0.201 4.310 4.120 -0.017 0.000 0.286 67 V C -2.297 173.794 176.094 -0.005 0.000 1.026 67 V CA -2.208 60.090 62.300 -0.002 0.000 0.868 67 V CB 1.325 33.142 31.823 -0.010 0.000 0.982 67 V HN -0.043 nan 8.190 nan 0.000 0.443 68 P HA 0.230 nan 4.420 nan 0.000 0.266 68 P C -0.604 176.674 177.300 -0.036 0.000 1.195 68 P CA -0.025 63.075 63.100 0.001 0.000 0.768 68 P CB 0.486 32.187 31.700 0.000 0.000 0.838 69 R N 1.025 121.495 120.500 -0.050 0.000 2.854 69 R HA 0.538 4.868 4.340 -0.017 0.000 0.271 69 R C -0.616 175.598 176.300 -0.143 0.000 0.994 69 R CA -0.633 55.345 56.100 -0.203 0.000 0.945 69 R CB 0.788 30.752 30.300 -0.561 0.000 1.194 69 R HN 0.256 nan 8.270 nan 0.000 0.476 70 T N 2.357 116.813 114.554 -0.164 0.000 2.781 70 T HA 0.398 4.738 4.350 -0.017 0.000 0.305 70 T C -0.390 174.267 174.700 -0.073 0.000 1.001 70 T CA -0.258 61.811 62.100 -0.051 0.000 0.950 70 T CB -0.189 68.670 68.868 -0.015 0.000 0.955 70 T HN 0.169 nan 8.240 nan 0.000 0.471 71 F N 3.973 123.921 119.950 -0.003 0.000 2.445 71 F HA 0.269 4.786 4.527 -0.017 0.000 0.359 71 F C 1.491 177.446 175.800 0.259 0.000 1.101 71 F CA -0.743 57.327 58.000 0.116 0.000 1.177 71 F CB 0.960 39.969 39.000 0.016 0.000 1.110 71 F HN 0.413 nan 8.300 nan 0.000 0.522 72 M N 2.083 121.915 119.600 0.387 0.000 2.545 72 M HA 0.128 4.598 4.480 -0.017 0.000 0.264 72 M C 0.233 176.557 176.300 0.041 0.000 1.155 72 M CA 0.572 56.042 55.300 0.283 0.000 1.162 72 M CB -0.188 32.531 32.600 0.200 0.000 1.330 72 M HN 0.558 nan 8.290 nan 0.000 0.479 73 C N -0.070 119.199 119.300 -0.052 0.000 3.239 73 C HA 0.700 5.150 4.460 -0.017 0.000 0.329 73 C C -1.301 173.631 174.990 -0.097 0.000 1.252 73 C CA -0.852 57.809 59.018 -0.596 0.000 1.323 73 C CB 1.352 28.376 27.740 -1.192 0.000 1.663 73 C HN 0.172 nan 8.230 nan 0.000 0.487 74 V N 4.643 124.375 119.914 -0.304 0.000 2.540 74 V HA 0.878 4.988 4.120 -0.017 0.000 0.302 74 V C 0.151 176.196 176.094 -0.081 0.000 1.035 74 V CA 0.358 62.615 62.300 -0.071 0.000 0.873 74 V CB 1.542 33.413 31.823 0.079 0.000 0.992 74 V HN 1.493 nan 8.190 nan 0.000 0.428 75 A N 6.657 129.457 122.820 -0.033 0.000 2.304 75 A HA 0.833 5.143 4.320 -0.017 0.000 0.323 75 A C -1.061 176.473 177.584 -0.083 0.000 1.195 75 A CA -0.517 51.526 52.037 0.010 0.000 0.826 75 A CB 1.249 20.344 19.000 0.159 0.000 1.184 75 A HN 0.989 nan 8.150 nan 0.000 0.496 76 L N 1.347 122.547 121.223 -0.039 0.000 2.334 76 L HA 0.703 5.033 4.340 -0.017 0.000 0.273 76 L C -0.180 176.696 176.870 0.010 0.000 1.013 76 L CA -0.046 54.759 54.840 -0.059 0.000 0.816 76 L CB 1.883 43.904 42.059 -0.064 0.000 1.278 76 L HN 0.858 nan 8.230 nan 0.000 0.431 77 Q N 1.351 121.165 119.800 0.023 0.000 2.418 77 Q HA 0.619 4.948 4.340 -0.017 0.000 0.282 77 Q C -0.656 175.397 176.000 0.088 0.000 1.044 77 Q CA -0.583 55.246 55.803 0.042 0.000 0.813 77 Q CB 1.925 30.688 28.738 0.041 0.000 1.428 77 Q HN 0.877 nan 8.270 nan 0.000 0.402 78 G N 1.295 110.155 108.800 0.101 0.000 2.588 78 G HA2 0.236 4.186 3.960 -0.017 0.000 0.278 78 G HA3 0.236 4.186 3.960 -0.017 0.000 0.278 78 G C -0.775 174.229 174.900 0.174 0.000 1.307 78 G CA -0.503 44.724 45.100 0.211 0.000 1.016 78 G HN 0.652 nan 8.290 nan 0.000 0.503 79 R N -0.437 120.188 120.500 0.208 0.000 2.389 79 R HA 0.292 4.622 4.340 -0.017 0.000 0.295 79 R C 1.576 177.957 176.300 0.135 0.000 1.075 79 R CA 0.378 56.565 56.100 0.145 0.000 1.005 79 R CB 0.546 30.910 30.300 0.106 0.000 0.987 79 R HN 0.496 nan 8.270 nan 0.000 0.452 80 G N 2.900 111.764 108.800 0.108 0.000 2.422 80 G HA2 -0.264 3.686 3.960 -0.017 0.000 0.218 80 G HA3 -0.264 3.686 3.960 -0.017 0.000 0.218 80 G C 0.640 175.578 174.900 0.064 0.000 1.146 80 G CA 0.964 46.111 45.100 0.078 0.000 0.769 80 G HN 0.873 nan 8.290 nan 0.000 0.547 81 D N -0.585 119.851 120.400 0.060 0.000 2.433 81 D HA 0.464 5.093 4.640 -0.017 0.000 0.211 81 D C 0.693 177.018 176.300 0.042 0.000 1.114 81 D CA 0.513 54.537 54.000 0.040 0.000 0.837 81 D CB 0.477 41.290 40.800 0.021 0.000 0.984 81 D HN 0.317 nan 8.370 nan 0.000 0.505 82 A N 0.108 122.965 122.820 0.062 0.000 2.609 82 A HA 0.438 4.748 4.320 -0.017 0.000 0.291 82 A C -1.450 176.204 177.584 0.116 0.000 1.096 82 A CA -0.732 51.337 52.037 0.054 0.000 0.684 82 A CB 1.277 20.274 19.000 -0.005 0.000 1.282 82 A HN -0.120 nan 8.150 nan 0.000 0.412 83 D N 1.960 122.418 120.400 0.097 0.000 2.688 83 D HA 0.305 4.935 4.640 -0.017 0.000 0.228 83 D C -0.458 175.730 176.300 -0.187 0.000 1.116 83 D CA 0.884 54.965 54.000 0.135 0.000 1.023 83 D CB -0.037 40.817 40.800 0.090 0.000 1.100 83 D HN 0.417 nan 8.370 nan 0.000 0.487 84 Q N 1.034 120.823 119.800 -0.019 0.000 2.323 84 Q HA 0.605 4.934 4.340 -0.017 0.000 0.271 84 Q C -1.028 175.061 176.000 0.148 0.000 1.048 84 Q CA -1.094 54.632 55.803 -0.128 0.000 0.792 84 Q CB 2.309 31.016 28.738 -0.051 0.000 1.280 84 Q HN 0.378 nan 8.270 nan 0.000 0.441 85 W N -0.356 120.997 121.300 0.089 0.000 3.059 85 W HA 0.624 5.275 4.660 -0.015 0.000 0.329 85 W C -2.161 174.449 176.519 0.152 0.000 1.246 85 W CA -0.935 56.465 57.345 0.092 0.000 1.190 85 W CB 0.152 29.660 29.460 0.080 0.000 1.423 85 W HN 0.226 nan 8.180 nan 0.000 0.571 86 V N 2.525 122.701 119.914 0.437 0.000 2.370 86 V HA 0.301 4.411 4.120 -0.017 0.000 0.279 86 V C 0.958 177.323 176.094 0.452 0.000 1.029 86 V CA 0.307 62.844 62.300 0.395 0.000 0.870 86 V CB 1.141 33.144 31.823 0.299 0.000 0.984 86 V HN 0.811 nan 8.190 nan 0.000 0.451 87 T N -0.042 114.754 114.554 0.404 0.000 3.051 87 T HA 0.159 4.499 4.350 -0.017 0.000 0.255 87 T C 0.620 175.476 174.700 0.260 0.000 1.085 87 T CA 0.518 62.821 62.100 0.338 0.000 1.109 87 T CB 0.192 69.212 68.868 0.255 0.000 0.921 87 T HN 0.797 nan 8.240 nan 0.000 0.488 88 S N 0.249 116.120 115.700 0.285 0.000 2.547 88 S HA 0.670 5.130 4.470 -0.017 0.000 0.270 88 S C -1.596 173.205 174.600 0.335 0.000 1.150 88 S CA -1.177 57.147 58.200 0.207 0.000 0.850 88 S CB 1.549 64.796 63.200 0.078 0.000 1.118 88 S HN 0.714 nan 8.310 nan 0.000 0.461 89 Y N -0.690 119.715 120.300 0.175 0.000 2.656 89 Y HA 0.791 5.330 4.550 -0.017 0.000 0.334 89 Y C -1.074 174.954 175.900 0.213 0.000 1.179 89 Y CA -1.148 57.084 58.100 0.219 0.000 1.050 89 Y CB 0.893 39.496 38.460 0.239 0.000 1.308 89 Y HN 0.973 nan 8.280 nan 0.000 0.456 90 K N 2.116 122.756 120.400 0.400 0.000 2.156 90 K HA 0.681 4.991 4.320 -0.017 0.000 0.254 90 K C -1.532 175.380 176.600 0.519 0.000 0.950 90 K CA -0.636 55.845 56.287 0.323 0.000 0.849 90 K CB 1.194 33.816 32.500 0.203 0.000 1.100 90 K HN 0.750 nan 8.250 nan 0.000 0.434 91 I N 3.791 124.657 120.570 0.494 0.000 2.441 91 I HA 0.433 4.593 4.170 -0.017 0.000 0.295 91 I C -0.167 176.212 176.117 0.437 0.000 0.994 91 I CA -0.668 60.950 61.300 0.531 0.000 1.144 91 I CB 1.667 39.992 38.000 0.541 0.000 1.314 91 I HN 0.764 nan 8.210 nan 0.000 0.445 92 R N 5.232 125.988 120.500 0.427 0.000 2.771 92 R HA 0.696 5.025 4.340 -0.017 0.000 0.274 92 R C -1.615 174.917 176.300 0.388 0.000 0.987 92 R CA -0.743 55.562 56.100 0.341 0.000 0.908 92 R CB 2.995 33.493 30.300 0.331 0.000 1.213 92 R HN 0.589 nan 8.270 nan 0.000 0.468 93 Y N -2.485 117.891 120.300 0.128 0.000 2.689 93 Y HA 0.733 5.273 4.550 -0.017 0.000 0.333 93 Y C -1.206 174.192 175.900 -0.836 0.000 1.208 93 Y CA -1.090 56.751 58.100 -0.432 0.000 1.055 93 Y CB 1.790 40.006 38.460 -0.407 0.000 1.304 93 Y HN 0.474 nan 8.280 nan 0.000 0.455 94 S N 0.796 115.942 115.700 -0.922 0.000 2.543 94 S HA 0.484 4.943 4.470 -0.017 0.000 0.271 94 S C -0.841 173.559 174.600 -0.334 0.000 1.148 94 S CA -0.573 57.130 58.200 -0.828 0.000 0.914 94 S CB 1.627 63.798 63.200 -1.715 0.000 1.096 94 S HN 0.940 nan 8.310 nan 0.000 0.471 95 L N 3.738 124.911 121.223 -0.084 0.000 2.200 95 L HA 0.361 4.691 4.340 -0.017 0.000 0.200 95 L C 1.738 178.581 176.870 -0.045 0.000 1.072 95 L CA 2.022 56.841 54.840 -0.035 0.000 0.787 95 L CB -0.380 41.695 42.059 0.026 0.000 0.957 95 L HN 0.854 nan 8.230 nan 0.000 0.459 96 D N -1.909 118.472 120.400 -0.032 0.000 2.340 96 D HA -0.063 4.567 4.640 -0.017 0.000 0.220 96 D C 0.434 176.719 176.300 -0.026 0.000 1.039 96 D CA 0.325 54.316 54.000 -0.016 0.000 0.866 96 D CB -0.761 40.047 40.800 0.014 0.000 0.913 96 D HN 0.542 nan 8.370 nan 0.000 0.523 97 N N -1.423 117.228 118.700 -0.082 0.000 2.741 97 N HA -0.179 4.551 4.740 -0.017 0.000 0.250 97 N C 0.218 175.777 175.510 0.082 0.000 1.115 97 N CA 0.587 53.637 53.050 -0.000 0.000 0.724 97 N CB -1.032 37.483 38.487 0.047 0.000 1.090 97 N HN 0.179 nan 8.380 nan 0.000 0.558 98 V N -2.087 117.847 119.914 0.034 0.000 2.950 98 V HA 0.160 4.270 4.120 -0.017 0.000 0.231 98 V C 0.806 176.934 176.094 0.057 0.000 1.205 98 V CA 0.757 63.091 62.300 0.057 0.000 1.239 98 V CB 0.781 32.620 31.823 0.026 0.000 1.050 98 V HN 0.155 nan 8.190 nan 0.000 0.498 99 S N 0.026 115.696 115.700 -0.050 0.000 2.480 99 S HA 0.497 4.957 4.470 -0.017 0.000 0.286 99 S C -1.320 172.994 174.600 -0.477 0.000 1.180 99 S CA -0.404 57.662 58.200 -0.223 0.000 1.075 99 S CB 0.842 63.877 63.200 -0.275 0.000 0.996 99 S HN 0.350 nan 8.310 nan 0.000 0.487 100 W N 2.101 122.989 121.300 -0.687 0.000 2.578 100 W HA 0.702 5.354 4.660 -0.013 0.000 0.346 100 W C -0.790 175.055 176.519 -1.123 0.000 1.075 100 W CA -0.684 56.241 57.345 -0.700 0.000 1.233 100 W CB 0.782 30.012 29.460 -0.385 0.000 1.358 100 W HN 0.501 nan 8.180 nan 0.000 0.574 101 F N 0.495 120.251 119.950 -0.323 0.000 2.588 101 F HA 0.404 4.921 4.527 -0.016 0.000 0.314 101 F C -0.176 175.353 175.800 -0.451 0.000 1.069 101 F CA -1.415 56.324 58.000 -0.434 0.000 0.931 101 F CB 1.676 40.282 39.000 -0.657 0.000 1.260 101 F HN 0.137 nan 8.300 nan 0.000 0.465 102 E N 0.911 121.101 120.200 -0.018 0.000 2.156 102 E HA 0.183 4.523 4.350 -0.017 0.000 0.279 102 E C -1.396 175.325 176.600 0.201 0.000 0.965 102 E CA -0.853 55.584 56.400 0.061 0.000 0.789 102 E CB 1.545 31.272 29.700 0.044 0.000 1.098 102 E HN 0.570 nan 8.360 nan 0.000 0.397 103 Y N 3.018 123.443 120.300 0.209 0.000 2.610 103 Y HA -0.107 4.432 4.550 -0.017 0.000 0.332 103 Y C 0.636 176.637 175.900 0.169 0.000 1.201 103 Y CA 0.205 58.465 58.100 0.267 0.000 1.465 103 Y CB 0.319 38.956 38.460 0.294 0.000 1.283 103 Y HN 0.650 nan 8.280 nan 0.000 0.563 104 R N 3.729 124.006 120.500 -0.371 0.000 3.627 104 R HA -0.353 3.976 4.340 -0.017 0.000 0.281 104 R C -0.127 176.106 176.300 -0.113 0.000 1.140 104 R CA 0.848 56.747 56.100 -0.335 0.000 0.761 104 R CB -1.859 28.136 30.300 -0.509 0.000 1.181 104 R HN 0.929 nan 8.270 nan 0.000 0.472 105 N N -1.534 117.151 118.700 -0.025 0.000 2.708 105 N HA -0.229 4.501 4.740 -0.017 0.000 0.249 105 N C 0.840 176.349 175.510 -0.001 0.000 1.097 105 N CA 2.125 55.177 53.050 0.004 0.000 0.710 105 N CB -1.294 37.190 38.487 -0.005 0.000 1.032 105 N HN 0.883 nan 8.380 nan 0.000 0.551 106 G N -2.440 106.368 108.800 0.013 0.000 2.157 106 G HA2 -0.135 3.815 3.960 -0.017 0.000 0.248 106 G HA3 -0.135 3.815 3.960 -0.017 0.000 0.248 106 G C 0.337 175.241 174.900 0.007 0.000 0.979 106 G CA 0.795 45.905 45.100 0.017 0.000 0.650 106 G HN 1.139 nan 8.290 nan 0.000 0.529 107 A N 0.105 122.911 122.820 -0.022 0.000 2.466 107 A HA 0.755 5.065 4.320 -0.017 0.000 0.238 107 A C 1.083 178.649 177.584 -0.029 0.000 1.074 107 A CA 1.007 53.024 52.037 -0.034 0.000 0.774 107 A CB 0.335 19.297 19.000 -0.063 0.000 1.015 107 A HN 2.119 nan 8.150 nan 0.000 0.498 108 A N 1.295 124.094 122.820 -0.035 0.000 2.401 108 A HA 0.514 4.824 4.320 -0.017 0.000 0.259 108 A C 0.075 177.576 177.584 -0.138 0.000 1.103 108 A CA -0.270 51.732 52.037 -0.059 0.000 0.789 108 A CB -0.096 18.887 19.000 -0.028 0.000 1.035 108 A HN 1.019 nan 8.150 nan 0.000 0.491 109 V N 2.473 122.203 119.914 -0.305 0.000 2.539 109 V HA 0.278 4.388 4.120 -0.017 0.000 0.292 109 V C 0.774 176.584 176.094 -0.473 0.000 1.045 109 V CA -0.464 61.541 62.300 -0.492 0.000 0.945 109 V CB 1.547 32.861 31.823 -0.849 0.000 0.993 109 V HN 0.920 nan 8.190 nan 0.000 0.464 110 T N 4.343 118.761 114.554 -0.225 0.000 2.799 110 T HA 0.360 4.699 4.350 -0.017 0.000 0.296 110 T C 0.782 175.531 174.700 0.081 0.000 0.947 110 T CA 0.510 62.585 62.100 -0.041 0.000 1.141 110 T CB 0.939 69.827 68.868 0.033 0.000 0.891 110 T HN 0.977 nan 8.240 nan 0.000 0.533 111 G N 2.142 111.068 108.800 0.209 0.000 2.829 111 G HA2 0.588 4.537 3.960 -0.017 0.000 0.173 111 G HA3 0.588 4.537 3.960 -0.017 0.000 0.173 111 G C 0.202 175.235 174.900 0.221 0.000 1.476 111 G CA -0.194 45.130 45.100 0.374 0.000 1.072 111 G HN 0.797 nan 8.290 nan 0.000 0.577 112 V N -3.245 116.788 119.914 0.199 0.000 3.193 112 V HA 0.789 4.899 4.120 -0.017 0.000 0.320 112 V C 0.678 176.728 176.094 -0.074 0.000 1.112 112 V CA 0.366 62.685 62.300 0.032 0.000 1.026 112 V CB 1.503 33.306 31.823 -0.033 0.000 1.128 112 V HN 0.972 nan 8.190 nan 0.000 0.452 113 T N -2.147 112.196 114.554 -0.352 0.000 3.111 113 T HA 0.403 4.742 4.350 -0.017 0.000 0.284 113 T C -0.106 173.902 174.700 -1.153 0.000 0.983 113 T CA 0.468 62.299 62.100 -0.449 0.000 0.900 113 T CB -0.595 68.184 68.868 -0.147 0.000 1.132 113 T HN 1.138 nan 8.240 nan 0.000 0.531 114 D N -0.312 119.141 120.400 -1.578 0.000 2.851 114 D HA 0.323 4.953 4.640 -0.017 0.000 0.339 114 D C 0.809 176.534 176.300 -0.959 0.000 1.347 114 D CA -0.965 52.105 54.000 -1.551 0.000 0.888 114 D CB 0.751 41.167 40.800 -0.640 0.000 1.431 114 D HN -0.133 nan 8.370 nan 0.000 0.509 115 R N -0.851 119.415 120.500 -0.390 0.000 2.062 115 R HA 0.121 4.450 4.340 -0.017 0.000 0.229 115 R C 0.841 177.121 176.300 -0.033 0.000 1.128 115 R CA 1.097 57.190 56.100 -0.013 0.000 0.960 115 R CB -0.183 30.162 30.300 0.076 0.000 0.855 115 R HN 0.430 nan 8.270 nan 0.000 0.432 116 N N -0.743 117.910 118.700 -0.079 0.000 2.257 116 N HA 0.028 4.757 4.740 -0.017 0.000 0.200 116 N C -0.387 175.096 175.510 -0.045 0.000 1.163 116 N CA 0.296 53.325 53.050 -0.035 0.000 0.891 116 N CB 1.065 39.539 38.487 -0.021 0.000 1.067 116 N HN -0.021 nan 8.380 nan 0.000 0.497 117 T N 1.963 116.465 114.554 -0.086 0.000 2.752 117 T HA 0.234 4.574 4.350 -0.017 0.000 0.295 117 T C 0.554 175.227 174.700 -0.046 0.000 0.923 117 T CA -0.151 61.909 62.100 -0.066 0.000 1.112 117 T CB 1.501 70.316 68.868 -0.088 0.000 0.884 117 T HN -0.235 nan 8.240 nan 0.000 0.525 118 V N 4.744 124.650 119.914 -0.013 0.000 2.637 118 V HA 0.174 4.284 4.120 -0.017 0.000 0.296 118 V C 0.362 176.466 176.094 0.016 0.000 1.046 118 V CA -0.380 61.926 62.300 0.009 0.000 1.066 118 V CB 1.180 33.019 31.823 0.026 0.000 0.968 118 V HN 0.630 nan 8.190 nan 0.000 0.483 119 V N 5.073 125.010 119.914 0.037 0.000 2.350 119 V HA 0.381 4.491 4.120 -0.017 0.000 0.285 119 V C -0.033 176.110 176.094 0.081 0.000 1.014 119 V CA -0.878 61.461 62.300 0.065 0.000 0.831 119 V CB 1.529 33.408 31.823 0.094 0.000 1.000 119 V HN 0.843 nan 8.190 nan 0.000 0.433 120 N N 2.543 121.281 118.700 0.063 0.000 2.499 120 N HA 0.315 5.045 4.740 -0.017 0.000 0.281 120 N C -0.641 174.917 175.510 0.080 0.000 1.098 120 N CA -0.212 52.847 53.050 0.015 0.000 0.979 120 N CB 0.900 39.386 38.487 -0.001 0.000 1.121 120 N HN 0.791 nan 8.380 nan 0.000 0.466 121 H N 1.600 120.600 119.070 -0.117 0.000 2.646 121 H HA 0.361 4.907 4.556 -0.017 0.000 0.328 121 H C -1.082 173.996 175.328 -0.417 0.000 0.998 121 H CA -0.572 55.404 56.048 -0.121 0.000 1.225 121 H CB 0.082 29.814 29.762 -0.049 0.000 1.457 121 H HN 0.306 nan 8.280 nan 0.000 0.505 122 F N 5.509 125.054 119.950 -0.676 0.000 2.424 122 F HA 0.203 4.721 4.527 -0.016 0.000 0.356 122 F C -0.058 175.376 175.800 -0.609 0.000 1.110 122 F CA -0.243 57.431 58.000 -0.544 0.000 1.161 122 F CB 0.177 39.009 39.000 -0.279 0.000 1.115 122 F HN 0.480 nan 8.300 nan 0.000 0.507 123 F N 3.244 123.174 119.950 -0.032 0.000 2.563 123 F HA -0.014 4.503 4.527 -0.018 0.000 0.363 123 F C 1.620 177.526 175.800 0.176 0.000 1.123 123 F CA -0.209 57.812 58.000 0.036 0.000 1.307 123 F CB 0.285 39.223 39.000 -0.103 0.000 1.115 123 F HN 0.529 nan 8.300 nan 0.000 0.592 124 D N 0.908 121.643 120.400 0.558 0.000 2.154 124 D HA -0.147 4.483 4.640 -0.017 0.000 0.190 124 D C 0.635 177.089 176.300 0.256 0.000 1.003 124 D CA 1.611 55.823 54.000 0.352 0.000 0.849 124 D CB -0.203 40.804 40.800 0.345 0.000 0.942 124 D HN 0.406 nan 8.370 nan 0.000 0.446 125 T N 1.222 115.946 114.554 0.284 0.000 2.841 125 T HA 0.419 4.759 4.350 -0.017 0.000 0.283 125 T C -2.573 172.236 174.700 0.181 0.000 1.000 125 T CA -1.454 60.755 62.100 0.182 0.000 0.977 125 T CB 2.383 71.325 68.868 0.123 0.000 0.979 125 T HN -0.225 nan 8.240 nan 0.000 0.446 126 P HA 0.184 nan 4.420 nan 0.000 0.264 126 P C -0.689 176.614 177.300 0.004 0.000 1.183 126 P CA -0.032 63.152 63.100 0.141 0.000 0.763 126 P CB 0.308 32.082 31.700 0.123 0.000 0.807 127 I N 3.202 123.713 120.570 -0.099 0.000 2.321 127 I HA 0.291 4.450 4.170 -0.017 0.000 0.291 127 I C 0.823 176.841 176.117 -0.165 0.000 0.998 127 I CA -0.817 60.263 61.300 -0.367 0.000 1.227 127 I CB 1.172 38.638 38.000 -0.891 0.000 1.368 127 I HN 0.154 nan 8.210 nan 0.000 0.466 128 R N 5.797 126.200 120.500 -0.161 0.000 2.216 128 R HA 0.727 5.057 4.340 -0.017 0.000 0.332 128 R C -1.036 175.233 176.300 -0.052 0.000 1.056 128 R CA -0.042 56.031 56.100 -0.045 0.000 0.901 128 R CB 0.708 30.982 30.300 -0.043 0.000 1.039 128 R HN 0.770 nan 8.270 nan 0.000 0.456 129 A N 3.788 126.655 122.820 0.078 0.000 2.610 129 A HA 0.467 4.777 4.320 -0.017 0.000 0.291 129 A C -0.246 177.423 177.584 0.142 0.000 1.086 129 A CA -0.767 51.288 52.037 0.030 0.000 0.677 129 A CB 1.488 20.364 19.000 -0.206 0.000 1.278 129 A HN 0.768 nan 8.150 nan 0.000 0.414 130 R N -0.177 120.331 120.500 0.014 0.000 2.123 130 R HA 0.287 4.617 4.340 -0.017 0.000 0.209 130 R C -0.051 176.258 176.300 0.015 0.000 1.078 130 R CA 1.010 57.134 56.100 0.039 0.000 1.028 130 R CB 0.251 30.546 30.300 -0.008 0.000 0.939 130 R HN 0.623 nan 8.270 nan 0.000 0.463 131 S N 0.072 115.679 115.700 -0.155 0.000 2.542 131 S HA 0.542 5.002 4.470 -0.017 0.000 0.293 131 S C -1.009 173.383 174.600 -0.346 0.000 1.089 131 S CA -0.628 57.480 58.200 -0.154 0.000 0.961 131 S CB 2.476 65.691 63.200 0.025 0.000 1.062 131 S HN 0.164 nan 8.310 nan 0.000 0.483 132 I N 1.373 121.787 120.570 -0.260 0.000 2.827 132 I HA 0.771 4.931 4.170 -0.017 0.000 0.298 132 I C -1.529 174.563 176.117 -0.040 0.000 1.235 132 I CA -0.584 60.523 61.300 -0.320 0.000 1.021 132 I CB 1.691 39.089 38.000 -1.004 0.000 1.259 132 I HN 0.779 nan 8.210 nan 0.000 0.427 133 A N 7.403 130.342 122.820 0.198 0.000 2.449 133 A HA 0.753 5.063 4.320 -0.017 0.000 0.302 133 A C -1.302 176.478 177.584 0.327 0.000 1.048 133 A CA -0.509 51.654 52.037 0.209 0.000 0.708 133 A CB 1.290 20.353 19.000 0.105 0.000 1.274 133 A HN 0.597 nan 8.150 nan 0.000 0.410 134 I N 3.065 123.791 120.570 0.261 0.000 2.315 134 I HA 0.270 4.430 4.170 -0.017 0.000 0.291 134 I C -0.409 175.834 176.117 0.211 0.000 1.006 134 I CA -0.169 61.304 61.300 0.290 0.000 1.265 134 I CB 0.789 38.878 38.000 0.147 0.000 1.387 134 I HN 0.584 nan 8.210 nan 0.000 0.475 135 H N 6.904 126.178 119.070 0.341 0.000 2.718 135 H HA 0.292 4.837 4.556 -0.017 0.000 0.295 135 H C -2.423 173.113 175.328 0.346 0.000 1.051 135 H CA -1.878 54.361 56.048 0.319 0.000 1.260 135 H CB 1.314 31.231 29.762 0.258 0.000 1.403 135 H HN 0.224 nan 8.280 nan 0.000 0.488 136 P HA 0.012 nan 4.420 nan 0.000 0.267 136 P C 0.592 178.169 177.300 0.461 0.000 1.205 136 P CA 0.174 63.521 63.100 0.410 0.000 0.765 136 P CB 1.216 33.072 31.700 0.261 0.000 0.828 137 L N 1.317 122.813 121.223 0.455 0.000 2.445 137 L HA 0.181 4.511 4.340 -0.017 0.000 0.207 137 L C 1.064 178.086 176.870 0.254 0.000 1.053 137 L CA 0.790 55.840 54.840 0.351 0.000 0.841 137 L CB -0.051 42.134 42.059 0.210 0.000 1.074 137 L HN 0.421 nan 8.230 nan 0.000 0.479 138 T N -2.629 112.056 114.554 0.218 0.000 2.903 138 T HA 0.547 4.887 4.350 -0.017 0.000 0.299 138 T C -1.465 173.324 174.700 0.148 0.000 1.093 138 T CA -0.644 61.369 62.100 -0.145 0.000 1.002 138 T CB 2.169 70.944 68.868 -0.156 0.000 1.127 138 T HN 0.236 nan 8.240 nan 0.000 0.488 139 W N 0.397 121.696 121.300 -0.001 0.000 3.074 139 W HA 0.727 5.378 4.660 -0.015 0.000 0.332 139 W C -1.532 174.891 176.519 -0.161 0.000 1.253 139 W CA -1.046 56.265 57.345 -0.058 0.000 1.180 139 W CB 0.968 30.368 29.460 -0.099 0.000 1.445 139 W HN 0.816 nan 8.180 nan 0.000 0.573 140 N N 0.672 119.283 118.700 -0.148 0.000 2.444 140 N HA 0.489 5.218 4.740 -0.017 0.000 0.262 140 N C 0.782 176.090 175.510 -0.337 0.000 0.974 140 N CA 0.844 53.629 53.050 -0.443 0.000 0.933 140 N CB 1.481 39.291 38.487 -1.129 0.000 1.137 140 N HN 1.184 nan 8.380 nan 0.000 0.498 141 G N 2.094 110.819 108.800 -0.124 0.000 3.329 141 G HA2 -0.304 3.646 3.960 -0.017 0.000 0.220 141 G HA3 -0.304 3.646 3.960 -0.017 0.000 0.220 141 G C -0.084 174.873 174.900 0.095 0.000 1.358 141 G CA 0.763 45.824 45.100 -0.066 0.000 0.856 141 G HN 0.870 nan 8.290 nan 0.000 0.551 142 H N -1.050 117.977 119.070 -0.071 0.000 3.003 142 H HA 0.600 5.144 4.556 -0.020 0.000 0.327 142 H C -0.743 174.361 175.328 -0.373 0.000 1.353 142 H CA -0.694 55.210 56.048 -0.240 0.000 1.142 142 H CB 0.811 30.393 29.762 -0.301 0.000 1.864 142 H HN 0.306 nan 8.280 nan 0.000 0.529 143 I N 3.174 123.169 120.570 -0.958 0.000 2.311 143 I HA 0.232 4.392 4.170 -0.017 0.000 0.297 143 I C -0.532 175.284 176.117 -0.500 0.000 1.131 143 I CA 0.447 61.302 61.300 -0.741 0.000 1.289 143 I CB -0.071 37.320 38.000 -1.015 0.000 1.446 143 I HN 0.316 nan 8.210 nan 0.000 0.524 144 S N 7.276 122.830 115.700 -0.245 0.000 2.575 144 S HA 0.813 5.273 4.470 -0.017 0.000 0.278 144 S C -0.686 173.899 174.600 -0.025 0.000 1.139 144 S CA -0.702 57.394 58.200 -0.173 0.000 0.954 144 S CB 2.186 65.350 63.200 -0.060 0.000 1.054 144 S HN 0.453 nan 8.310 nan 0.000 0.483 145 L N 0.150 121.384 121.223 0.018 0.000 2.622 145 L HA 0.809 5.139 4.340 -0.017 0.000 0.258 145 L C -1.049 175.903 176.870 0.137 0.000 0.996 145 L CA -0.990 53.917 54.840 0.112 0.000 0.858 145 L CB 1.454 43.592 42.059 0.131 0.000 1.449 145 L HN 0.515 nan 8.230 nan 0.000 0.411 146 R N 0.218 120.780 120.500 0.103 0.000 2.854 146 R HA 0.974 5.304 4.340 -0.017 0.000 0.271 146 R C -1.130 175.182 176.300 0.019 0.000 0.996 146 R CA -0.309 55.839 56.100 0.081 0.000 0.961 146 R CB 2.075 32.434 30.300 0.098 0.000 1.182 146 R HN 1.094 nan 8.270 nan 0.000 0.479 147 C N -0.928 118.356 119.300 -0.026 0.000 3.306 147 C HA 0.803 5.253 4.460 -0.017 0.000 0.335 147 C C -1.450 173.429 174.990 -0.185 0.000 1.382 147 C CA -0.813 58.122 59.018 -0.139 0.000 1.254 147 C CB 1.649 29.252 27.740 -0.227 0.000 1.555 147 C HN 0.904 nan 8.230 nan 0.000 0.463 148 E N -0.269 119.740 120.200 -0.317 0.000 2.392 148 E HA 0.789 5.129 4.350 -0.017 0.000 0.279 148 E C -2.071 174.179 176.600 -0.583 0.000 0.964 148 E CA -0.398 55.770 56.400 -0.387 0.000 0.777 148 E CB 1.504 30.959 29.700 -0.408 0.000 1.249 148 E HN 0.601 nan 8.360 nan 0.000 0.449 149 F N 2.165 121.986 119.950 -0.215 0.000 2.495 149 F HA 0.535 5.051 4.527 -0.018 0.000 0.327 149 F C -0.740 174.899 175.800 -0.268 0.000 1.103 149 F CA -0.630 57.364 58.000 -0.010 0.000 0.949 149 F CB 1.386 40.551 39.000 0.275 0.000 1.142 149 F HN 0.320 nan 8.300 nan 0.000 0.457 150 Y N 0.652 121.081 120.300 0.215 0.000 2.328 150 Y HA 0.533 5.073 4.550 -0.017 0.000 0.336 150 Y C 0.262 176.172 175.900 0.017 0.000 0.960 150 Y CA -1.118 57.017 58.100 0.059 0.000 1.134 150 Y CB 1.888 40.334 38.460 -0.023 0.000 1.166 150 Y HN 0.579 nan 8.280 nan 0.000 0.464 151 T N -0.241 114.326 114.554 0.023 0.000 2.924 151 T HA 0.425 4.765 4.350 -0.017 0.000 0.291 151 T C -0.454 174.221 174.700 -0.041 0.000 1.045 151 T CA -1.227 60.799 62.100 -0.124 0.000 1.015 151 T CB 1.523 70.143 68.868 -0.414 0.000 1.103 151 T HN 0.392 nan 8.240 nan 0.000 0.496 152 Q N 1.357 121.129 119.800 -0.046 0.000 2.395 152 Q HA 0.245 4.575 4.340 -0.017 0.000 0.271 152 Q C -2.282 173.694 176.000 -0.041 0.000 1.026 152 Q CA -1.400 54.392 55.803 -0.018 0.000 0.900 152 Q CB -0.119 28.611 28.738 -0.013 0.000 1.266 152 Q HN 0.503 nan 8.270 nan 0.000 0.430 153 P HA -0.050 nan 4.420 nan 0.000 0.266 153 P C -0.458 176.822 177.300 -0.032 0.000 1.195 153 P CA 0.067 63.153 63.100 -0.022 0.000 0.768 153 P CB 0.375 32.070 31.700 -0.007 0.000 0.838 154 V N 0.856 120.748 119.914 -0.037 0.000 2.716 154 V HA 0.507 4.617 4.120 -0.017 0.000 0.304 154 V C -0.264 175.818 176.094 -0.020 0.000 1.053 154 V CA -0.614 61.665 62.300 -0.034 0.000 0.984 154 V CB 1.404 33.203 31.823 -0.041 0.000 1.021 154 V HN 0.297 nan 8.190 nan 0.000 0.467 155 Q N 1.739 121.530 119.800 -0.016 0.000 2.342 155 Q HA 0.591 4.921 4.340 -0.017 0.000 0.267 155 Q C -0.759 175.237 176.000 -0.006 0.000 1.038 155 Q CA -0.204 55.593 55.803 -0.010 0.000 0.832 155 Q CB 2.036 30.767 28.738 -0.011 0.000 1.323 155 Q HN 0.950 nan 8.270 nan 0.000 0.448 156 S N 0.913 116.613 115.700 0.000 0.000 2.473 156 S HA 0.655 5.115 4.470 -0.017 0.000 0.307 156 S C -0.721 173.888 174.600 0.016 0.000 1.094 156 S CA -0.359 57.846 58.200 0.009 0.000 1.070 156 S CB 0.717 63.925 63.200 0.013 0.000 1.019 156 S HN 0.597 nan 8.310 nan 0.000 0.480 157 S N 2.996 118.709 115.700 0.023 0.000 2.568 157 S HA 0.855 5.315 4.470 -0.017 0.000 0.302 157 S C -0.969 173.675 174.600 0.074 0.000 1.082 157 S CA -0.684 57.535 58.200 0.033 0.000 1.009 157 S CB 1.529 64.738 63.200 0.014 0.000 1.069 157 S HN 0.530 nan 8.310 nan 0.000 0.500 158 V N 1.786 121.777 119.914 0.128 0.000 2.588 158 V HA 0.639 4.749 4.120 -0.017 0.000 0.304 158 V C -0.368 175.900 176.094 0.290 0.000 1.042 158 V CA -0.396 62.042 62.300 0.230 0.000 0.877 158 V CB 1.890 33.923 31.823 0.349 0.000 0.996 158 V HN 1.086 nan 8.190 nan 0.000 0.425 159 T N 4.773 119.472 114.554 0.241 0.000 2.841 159 T HA 0.581 4.921 4.350 -0.017 0.000 0.283 159 T C -0.824 173.978 174.700 0.168 0.000 1.000 159 T CA -0.584 61.627 62.100 0.186 0.000 0.977 159 T CB 1.675 70.598 68.868 0.090 0.000 0.979 159 T HN 0.677 nan 8.240 nan 0.000 0.446 160 Q N 1.561 121.444 119.800 0.139 0.000 2.337 160 Q HA 0.638 4.968 4.340 -0.017 0.000 0.270 160 Q C -1.256 174.759 176.000 0.024 0.000 1.043 160 Q CA -0.853 54.963 55.803 0.021 0.000 0.794 160 Q CB 2.816 31.437 28.738 -0.196 0.000 1.281 160 Q HN 0.366 nan 8.270 nan 0.000 0.446 161 V N 1.251 121.119 119.914 -0.076 0.000 2.483 161 V HA 0.778 4.888 4.120 -0.017 0.000 0.295 161 V C 0.176 176.018 176.094 -0.419 0.000 1.035 161 V CA -0.466 61.692 62.300 -0.236 0.000 0.896 161 V CB 1.740 33.488 31.823 -0.125 0.000 0.986 161 V HN 0.866 nan 8.190 nan 0.000 0.447 162 G N 2.633 110.843 108.800 -0.982 0.000 2.591 162 G HA2 0.758 4.708 3.960 -0.017 0.000 0.306 162 G HA3 0.758 4.708 3.960 -0.017 0.000 0.306 162 G C -0.923 173.739 174.900 -0.396 0.000 1.334 162 G CA -0.315 44.356 45.100 -0.714 0.000 0.981 162 G HN 1.050 nan 8.290 nan 0.000 0.491 163 A N 1.691 124.451 122.820 -0.101 0.000 2.337 163 A HA 0.745 5.054 4.320 -0.017 0.000 0.331 163 A C -0.050 177.584 177.584 0.082 0.000 1.137 163 A CA -0.384 51.649 52.037 -0.007 0.000 0.807 163 A CB 0.723 19.719 19.000 -0.008 0.000 1.250 163 A HN 0.892 nan 8.150 nan 0.000 0.468 164 D N 0.125 120.595 120.400 0.116 0.000 2.716 164 D HA -0.123 4.507 4.640 -0.017 0.000 0.239 164 D C -0.188 176.240 176.300 0.213 0.000 1.125 164 D CA 0.750 54.830 54.000 0.133 0.000 0.681 164 D CB -1.444 39.389 40.800 0.056 0.000 1.070 164 D HN 0.370 nan 8.370 nan 0.000 0.432 165 I N 0.612 121.363 120.570 0.302 0.000 2.533 165 I HA 0.170 4.330 4.170 -0.017 0.000 0.284 165 I C 0.538 176.973 176.117 0.529 0.000 1.109 165 I CA -0.009 61.511 61.300 0.366 0.000 1.412 165 I CB -0.218 37.998 38.000 0.360 0.000 1.396 165 I HN 0.031 nan 8.210 nan 0.000 0.543 166 Y N 4.932 125.374 120.300 0.237 0.000 2.477 166 Y HA 0.245 4.785 4.550 -0.017 0.000 0.347 166 Y C 1.311 177.173 175.900 -0.063 0.000 0.981 166 Y CA -1.138 56.995 58.100 0.056 0.000 1.033 166 Y CB 1.928 40.406 38.460 0.029 0.000 1.245 166 Y HN 0.708 nan 8.280 nan 0.000 0.455 167 T N 0.678 114.709 114.554 -0.872 0.000 2.962 167 T HA 0.391 4.731 4.350 -0.017 0.000 0.270 167 T C 0.871 175.158 174.700 -0.687 0.000 1.088 167 T CA 0.769 62.413 62.100 -0.759 0.000 1.127 167 T CB -0.801 67.568 68.868 -0.832 0.000 0.883 167 T HN 1.712 nan 8.240 nan 0.000 0.493 168 G N 1.049 109.141 108.800 -1.180 0.000 2.730 168 G HA2 -0.034 3.916 3.960 -0.017 0.000 0.686 168 G HA3 -0.034 3.916 3.960 -0.017 0.000 0.686 168 G C -1.336 173.140 174.900 -0.707 0.000 1.343 168 G CA -0.595 44.079 45.100 -0.711 0.000 0.826 168 G HN 0.394 nan 8.290 nan 0.000 0.582 169 D N 0.381 120.612 120.400 -0.282 0.000 2.372 169 D HA 0.370 5.000 4.640 -0.017 0.000 0.243 169 D C 1.278 177.162 176.300 -0.694 0.000 1.121 169 D CA 0.653 54.434 54.000 -0.364 0.000 0.898 169 D CB 0.558 41.336 40.800 -0.037 0.000 1.202 169 D HN 0.877 nan 8.370 nan 0.000 0.428 170 N N 0.408 118.203 118.700 -1.508 0.000 2.686 170 N HA -0.213 4.517 4.740 -0.017 0.000 0.261 170 N C -0.325 174.899 175.510 -0.477 0.000 1.001 170 N CA 0.391 52.849 53.050 -0.987 0.000 0.764 170 N CB -1.130 37.055 38.487 -0.503 0.000 0.898 170 N HN 0.530 nan 8.380 nan 0.000 0.544 171 C N -1.530 117.501 119.300 -0.449 0.000 2.560 171 C HA 0.769 5.219 4.460 -0.017 0.000 0.334 171 C C 2.316 177.203 174.990 -0.172 0.000 1.404 171 C CA -0.134 58.712 59.018 -0.287 0.000 2.410 171 C CB 0.248 27.799 27.740 -0.316 0.000 2.268 171 C HN 0.613 nan 8.230 nan 0.000 0.673 172 A N 0.127 122.881 122.820 -0.111 0.000 2.178 172 A HA 0.045 4.355 4.320 -0.017 0.000 0.218 172 A C 1.933 179.501 177.584 -0.027 0.000 1.157 172 A CA 1.158 53.162 52.037 -0.054 0.000 0.689 172 A CB -0.780 18.205 19.000 -0.025 0.000 0.787 172 A HN 0.881 nan 8.150 nan 0.000 0.465 173 L N -0.680 120.524 121.223 -0.032 0.000 2.551 173 L HA -0.030 4.300 4.340 -0.017 0.000 0.228 173 L C 1.727 178.592 176.870 -0.008 0.000 1.153 173 L CA 0.532 55.375 54.840 0.005 0.000 0.851 173 L CB -0.449 41.622 42.059 0.020 0.000 0.959 173 L HN 0.302 nan 8.230 nan 0.000 0.451 174 N N -0.688 117.992 118.700 -0.034 0.000 2.322 174 N HA -0.010 4.719 4.740 -0.017 0.000 0.194 174 N C 0.168 175.675 175.510 -0.004 0.000 1.126 174 N CA 0.195 53.236 53.050 -0.015 0.000 0.845 174 N CB 0.387 38.856 38.487 -0.030 0.000 0.976 174 N HN 0.061 nan 8.380 nan 0.000 0.475 175 T N -1.793 112.758 114.554 -0.005 0.000 2.883 175 T HA 0.640 4.980 4.350 -0.017 0.000 0.296 175 T C -0.298 174.409 174.700 0.011 0.000 1.117 175 T CA 0.173 62.274 62.100 0.002 0.000 1.006 175 T CB 1.017 69.883 68.868 -0.003 0.000 1.191 175 T HN 0.320 nan 8.240 nan 0.000 0.508 176 G N 1.754 110.562 108.800 0.013 0.000 2.728 176 G HA2 0.226 4.176 3.960 -0.017 0.000 0.294 176 G HA3 0.226 4.176 3.960 -0.017 0.000 0.294 176 G C -0.323 174.593 174.900 0.027 0.000 1.342 176 G CA 0.032 45.144 45.100 0.021 0.000 0.866 176 G HN 1.874 nan 8.290 nan 0.000 0.534 177 S N -1.235 114.488 115.700 0.037 0.000 2.685 177 S HA 1.058 5.518 4.470 -0.017 0.000 0.282 177 S C 0.762 175.404 174.600 0.070 0.000 1.159 177 S CA 0.525 58.753 58.200 0.047 0.000 0.833 177 S CB 1.452 64.673 63.200 0.035 0.000 1.151 177 S HN 3.178 nan 8.310 nan 0.000 0.485 178 G N 0.762 109.619 108.800 0.096 0.000 2.741 178 G HA2 -0.001 3.949 3.960 -0.017 0.000 0.222 178 G HA3 -0.001 3.949 3.960 -0.017 0.000 0.222 178 G C -0.623 174.387 174.900 0.184 0.000 1.364 178 G CA -0.135 45.043 45.100 0.130 0.000 0.866 178 G HN 1.133 nan 8.290 nan 0.000 0.555 179 K N 0.589 121.103 120.400 0.189 0.000 2.453 179 K HA 0.479 4.789 4.320 -0.017 0.000 0.280 179 K C 0.507 177.201 176.600 0.157 0.000 1.045 179 K CA 0.799 57.208 56.287 0.204 0.000 1.059 179 K CB 0.057 32.619 32.500 0.103 0.000 0.901 179 K HN 0.627 nan 8.250 nan 0.000 0.475 180 R N 3.356 123.980 120.500 0.206 0.000 2.673 180 R HA 0.397 4.727 4.340 -0.017 0.000 0.281 180 R C -0.887 175.543 176.300 0.216 0.000 0.991 180 R CA -0.790 55.409 56.100 0.164 0.000 0.896 180 R CB 2.073 32.453 30.300 0.133 0.000 1.201 180 R HN 0.658 nan 8.270 nan 0.000 0.457 181 E N 1.244 121.543 120.200 0.165 0.000 2.314 181 E HA 0.432 4.772 4.350 -0.017 0.000 0.272 181 E C -1.346 175.347 176.600 0.154 0.000 0.884 181 E CA -0.949 55.569 56.400 0.197 0.000 0.753 181 E CB 3.126 32.908 29.700 0.136 0.000 1.213 181 E HN 0.063 nan 8.360 nan 0.000 0.432 182 V N 2.615 122.651 119.914 0.204 0.000 2.444 182 V HA 0.281 4.391 4.120 -0.017 0.000 0.294 182 V C -0.548 175.675 176.094 0.215 0.000 1.022 182 V CA -0.759 61.641 62.300 0.167 0.000 0.850 182 V CB 1.758 33.658 31.823 0.128 0.000 0.992 182 V HN 0.427 nan 8.190 nan 0.000 0.426 183 V N 5.954 125.943 119.914 0.124 0.000 2.394 183 V HA 0.491 4.600 4.120 -0.017 0.000 0.282 183 V C -0.214 175.919 176.094 0.065 0.000 1.031 183 V CA -0.511 61.837 62.300 0.080 0.000 0.881 183 V CB 1.893 33.734 31.823 0.029 0.000 0.982 183 V HN 0.589 nan 8.190 nan 0.000 0.451 184 V N 7.382 127.325 119.914 0.048 0.000 2.349 184 V HA 0.361 4.471 4.120 -0.017 0.000 0.284 184 V C -2.451 173.572 176.094 -0.117 0.000 1.014 184 V CA -1.940 60.370 62.300 0.017 0.000 0.826 184 V CB 1.740 33.642 31.823 0.132 0.000 1.009 184 V HN 0.733 nan 8.190 nan 0.000 0.431 185 P HA 0.243 nan 4.420 nan 0.000 0.271 185 P C -0.746 176.353 177.300 -0.335 0.000 1.216 185 P CA 0.021 62.976 63.100 -0.242 0.000 0.776 185 P CB 0.915 32.516 31.700 -0.164 0.000 0.881 186 V N 4.478 124.038 119.914 -0.591 0.000 2.487 186 V HA 0.331 4.441 4.120 -0.017 0.000 0.298 186 V C 0.050 175.751 176.094 -0.654 0.000 1.028 186 V CA -0.564 61.325 62.300 -0.685 0.000 0.860 186 V CB 1.774 32.821 31.823 -1.292 0.000 0.991 186 V HN 0.416 nan 8.190 nan 0.000 0.427 187 K N 4.233 124.401 120.400 -0.387 0.000 2.244 187 K HA 0.597 4.907 4.320 -0.017 0.000 0.260 187 K C -0.980 175.516 176.600 -0.173 0.000 0.951 187 K CA -0.546 55.547 56.287 -0.324 0.000 0.826 187 K CB 1.588 33.995 32.500 -0.155 0.000 1.108 187 K HN 0.382 nan 8.250 nan 0.000 0.433 188 F N 1.897 121.819 119.950 -0.047 0.000 2.496 188 F HA -0.032 4.485 4.527 -0.017 0.000 0.344 188 F C 2.203 177.941 175.800 -0.102 0.000 1.155 188 F CA -0.144 57.821 58.000 -0.058 0.000 1.302 188 F CB 0.378 39.272 39.000 -0.176 0.000 1.159 188 F HN 0.634 nan 8.300 nan 0.000 0.595 189 Q N 1.386 121.237 119.800 0.084 0.000 2.124 189 Q HA -0.116 4.214 4.340 -0.017 0.000 0.202 189 Q C -0.380 175.686 176.000 0.110 0.000 0.977 189 Q CA 1.371 57.216 55.803 0.070 0.000 0.850 189 Q CB 0.051 28.842 28.738 0.089 0.000 0.901 189 Q HN 0.555 nan 8.270 nan 0.000 0.429 190 F N -1.377 118.559 119.950 -0.024 0.000 2.603 190 F HA 0.508 5.025 4.527 -0.017 0.000 0.317 190 F C -0.934 174.800 175.800 -0.110 0.000 1.066 190 F CA -1.625 56.334 58.000 -0.070 0.000 0.941 190 F CB 1.049 39.983 39.000 -0.111 0.000 1.291 190 F HN -0.182 nan 8.300 nan 0.000 0.472 191 E N 2.030 122.337 120.200 0.179 0.000 2.290 191 E HA 0.250 4.589 4.350 -0.017 0.000 0.277 191 E C -1.200 175.503 176.600 0.171 0.000 1.035 191 E CA -0.517 55.971 56.400 0.145 0.000 0.873 191 E CB 0.495 30.296 29.700 0.169 0.000 1.029 191 E HN 0.516 nan 8.360 nan 0.000 0.419 192 F N 2.468 122.500 119.950 0.136 0.000 2.450 192 F HA 0.164 4.680 4.527 -0.017 0.000 0.339 192 F C 1.387 177.259 175.800 0.121 0.000 1.146 192 F CA 0.393 58.463 58.000 0.116 0.000 1.267 192 F CB 0.881 39.868 39.000 -0.022 0.000 1.178 192 F HN 0.676 nan 8.300 nan 0.000 0.585 193 A N 0.754 123.770 122.820 0.326 0.000 2.067 193 A HA 0.130 4.440 4.320 -0.017 0.000 0.217 193 A C 0.828 178.499 177.584 0.145 0.000 1.156 193 A CA 1.368 53.518 52.037 0.189 0.000 0.683 193 A CB -0.646 18.439 19.000 0.142 0.000 0.808 193 A HN 0.742 nan 8.150 nan 0.000 0.455 194 T N -4.255 110.385 114.554 0.142 0.000 2.841 194 T HA 0.540 4.880 4.350 -0.017 0.000 0.296 194 T C -0.697 174.009 174.700 0.009 0.000 1.166 194 T CA -0.780 61.358 62.100 0.062 0.000 1.007 194 T CB 0.792 69.674 68.868 0.022 0.000 1.253 194 T HN 0.213 nan 8.240 nan 0.000 0.511 195 L N 3.387 124.597 121.223 -0.022 0.000 2.462 195 L HA 0.424 4.753 4.340 -0.017 0.000 0.272 195 L C -2.087 174.665 176.870 -0.195 0.000 1.166 195 L CA -1.160 53.645 54.840 -0.058 0.000 0.880 195 L CB 0.090 42.131 42.059 -0.031 0.000 1.142 195 L HN 0.537 nan 8.230 nan 0.000 0.473 196 P HA 0.241 nan 4.420 nan 0.000 0.282 196 P C -1.419 175.705 177.300 -0.294 0.000 1.259 196 P CA -0.683 62.094 63.100 -0.538 0.000 0.826 196 P CB 1.068 32.124 31.700 -1.074 0.000 1.064 197 K N 0.349 120.588 120.400 -0.269 0.000 2.110 197 K HA 0.543 4.853 4.320 -0.017 0.000 0.263 197 K C -0.755 175.724 176.600 -0.202 0.000 0.975 197 K CA -0.894 55.279 56.287 -0.190 0.000 0.895 197 K CB 1.296 33.709 32.500 -0.144 0.000 1.060 197 K HN 0.190 nan 8.250 nan 0.000 0.448 198 V N 1.789 121.582 119.914 -0.202 0.000 2.525 198 V HA 0.392 4.502 4.120 -0.017 0.000 0.299 198 V C -0.633 175.348 176.094 -0.189 0.000 1.034 198 V CA -1.011 61.147 62.300 -0.235 0.000 0.863 198 V CB 1.577 33.106 31.823 -0.490 0.000 0.999 198 V HN 0.913 nan 8.190 nan 0.000 0.423 199 A N 4.956 127.715 122.820 -0.101 0.000 2.309 199 A HA 0.908 5.218 4.320 -0.017 0.000 0.298 199 A C -0.960 176.599 177.584 -0.042 0.000 1.165 199 A CA -0.384 51.612 52.037 -0.069 0.000 0.821 199 A CB 0.963 19.945 19.000 -0.030 0.000 1.102 199 A HN 0.987 nan 8.150 nan 0.000 0.500 200 L N 2.837 124.017 121.223 -0.071 0.000 2.555 200 L HA 0.523 4.853 4.340 -0.017 0.000 0.264 200 L C -1.136 175.658 176.870 -0.127 0.000 0.972 200 L CA 0.018 54.830 54.840 -0.047 0.000 0.876 200 L CB 1.293 43.292 42.059 -0.100 0.000 1.216 200 L HN 0.839 nan 8.230 nan 0.000 0.415 201 N N 3.446 122.093 118.700 -0.089 0.000 2.357 201 N HA 0.599 5.329 4.740 -0.017 0.000 0.284 201 N C -1.407 174.056 175.510 -0.078 0.000 1.236 201 N CA -0.650 52.303 53.050 -0.161 0.000 0.774 201 N CB 1.484 39.948 38.487 -0.039 0.000 1.534 201 N HN 0.300 nan 8.380 nan 0.000 0.478 202 F N 0.966 120.985 119.950 0.115 0.000 2.471 202 F HA 0.119 4.636 4.527 -0.017 0.000 0.353 202 F C 1.275 177.139 175.800 0.107 0.000 1.113 202 F CA 0.051 58.132 58.000 0.134 0.000 1.262 202 F CB 0.679 39.745 39.000 0.109 0.000 1.146 202 F HN 0.650 nan 8.300 nan 0.000 0.578 203 D N 0.253 120.849 120.400 0.327 0.000 2.498 203 D HA 0.034 4.664 4.640 -0.017 0.000 0.223 203 D C -0.089 176.303 176.300 0.153 0.000 1.125 203 D CA 0.103 54.221 54.000 0.197 0.000 0.835 203 D CB 0.347 41.230 40.800 0.137 0.000 1.086 203 D HN 0.568 nan 8.370 nan 0.000 0.510 204 Q N 0.277 120.189 119.800 0.186 0.000 2.281 204 Q HA 0.551 4.880 4.340 -0.017 0.000 0.263 204 Q C -1.873 174.183 176.000 0.093 0.000 0.989 204 Q CA -0.553 55.316 55.803 0.110 0.000 0.852 204 Q CB 2.060 30.848 28.738 0.084 0.000 1.337 204 Q HN 0.071 nan 8.270 nan 0.000 0.418 205 I N 2.712 123.286 120.570 0.008 0.000 2.466 205 I HA 0.371 4.531 4.170 -0.017 0.000 0.289 205 I C -1.191 174.902 176.117 -0.041 0.000 1.026 205 I CA -0.576 60.678 61.300 -0.076 0.000 1.078 205 I CB 2.068 39.944 38.000 -0.206 0.000 1.249 205 I HN 0.483 nan 8.210 nan 0.000 0.429 206 D N 6.842 127.234 120.400 -0.014 0.000 2.358 206 D HA 0.469 5.098 4.640 -0.017 0.000 0.253 206 D C -1.266 175.039 176.300 0.008 0.000 1.288 206 D CA -0.126 53.875 54.000 0.001 0.000 0.950 206 D CB 1.367 42.211 40.800 0.073 0.000 1.197 206 D HN 0.667 nan 8.370 nan 0.000 0.550 207 C N 0.641 119.915 119.300 -0.044 0.000 3.173 207 C HA 0.866 5.316 4.460 -0.017 0.000 0.310 207 C C -0.288 174.665 174.990 -0.061 0.000 1.306 207 C CA -0.649 58.341 59.018 -0.047 0.000 1.426 207 C CB 1.349 29.034 27.740 -0.092 0.000 1.800 207 C HN 0.416 nan 8.230 nan 0.000 0.470 208 T N 2.326 116.847 114.554 -0.055 0.000 2.794 208 T HA 0.556 4.896 4.350 -0.017 0.000 0.280 208 T C -0.306 174.349 174.700 -0.076 0.000 0.987 208 T CA 0.025 62.090 62.100 -0.057 0.000 0.993 208 T CB 1.134 69.979 68.868 -0.039 0.000 0.939 208 T HN 0.962 nan 8.240 nan 0.000 0.449 209 D N 1.546 121.901 120.400 -0.074 0.000 2.360 209 D HA 0.420 5.050 4.640 -0.017 0.000 0.242 209 D C -0.479 175.775 176.300 -0.076 0.000 1.184 209 D CA -0.773 53.177 54.000 -0.083 0.000 0.930 209 D CB 0.537 41.294 40.800 -0.071 0.000 1.161 209 D HN 0.612 nan 8.370 nan 0.000 0.447 210 A N 0.705 123.473 122.820 -0.086 0.000 2.340 210 A HA 0.553 4.862 4.320 -0.017 0.000 0.297 210 A C 0.160 177.709 177.584 -0.058 0.000 1.195 210 A CA -0.631 51.363 52.037 -0.072 0.000 0.769 210 A CB 0.276 19.221 19.000 -0.090 0.000 1.163 210 A HN 0.725 nan 8.150 nan 0.000 0.472 211 T N 2.492 117.021 114.554 -0.041 0.000 3.708 211 T HA -0.253 4.087 4.350 -0.017 0.000 0.375 211 T C 0.626 175.306 174.700 -0.034 0.000 0.763 211 T CA 1.674 63.755 62.100 -0.031 0.000 1.915 211 T CB -2.136 66.719 68.868 -0.023 0.000 1.783 211 T HN 1.364 nan 8.240 nan 0.000 0.734 212 N N -2.217 116.460 118.700 -0.039 0.000 2.936 212 N HA -0.191 4.538 4.740 -0.017 0.000 0.236 212 N C -0.006 175.475 175.510 -0.049 0.000 0.930 212 N CA 1.459 54.485 53.050 -0.039 0.000 0.966 212 N CB -0.479 37.992 38.487 -0.028 0.000 1.090 212 N HN 0.663 nan 8.380 nan 0.000 0.592 213 Q N 0.617 120.378 119.800 -0.064 0.000 2.241 213 Q HA 0.488 4.818 4.340 -0.017 0.000 0.254 213 Q C -0.906 175.021 176.000 -0.122 0.000 0.917 213 Q CA -0.022 55.731 55.803 -0.083 0.000 0.919 213 Q CB 1.284 29.967 28.738 -0.092 0.000 1.237 213 Q HN 0.152 nan 8.270 nan 0.000 0.434 214 T N 4.852 119.332 114.554 -0.123 0.000 2.799 214 T HA 0.584 4.924 4.350 -0.017 0.000 0.286 214 T C -0.633 173.926 174.700 -0.234 0.000 0.973 214 T CA -0.517 61.487 62.100 -0.160 0.000 1.035 214 T CB 0.442 69.239 68.868 -0.118 0.000 0.932 214 T HN 0.436 nan 8.240 nan 0.000 0.469 215 R N 3.434 123.710 120.500 -0.374 0.000 2.507 215 R HA 0.594 4.923 4.340 -0.017 0.000 0.298 215 R C -0.675 175.316 176.300 -0.515 0.000 1.087 215 R CA -0.546 55.130 56.100 -0.707 0.000 0.917 215 R CB 1.094 30.512 30.300 -1.470 0.000 1.173 215 R HN 0.682 nan 8.270 nan 0.000 0.472 216 I N -1.674 118.780 120.570 -0.194 0.000 2.894 216 I HA 0.936 5.096 4.170 -0.017 0.000 0.302 216 I C -0.577 175.649 176.117 0.181 0.000 1.188 216 I CA -1.043 60.238 61.300 -0.032 0.000 1.014 216 I CB 2.820 40.697 38.000 -0.205 0.000 1.242 216 I HN 0.553 nan 8.210 nan 0.000 0.430 217 G N 2.352 111.127 108.800 -0.041 0.000 2.698 217 G HA2 0.624 4.573 3.960 -0.017 0.000 0.293 217 G HA3 0.624 4.573 3.960 -0.017 0.000 0.293 217 G C -2.213 172.437 174.900 -0.416 0.000 1.437 217 G CA -0.799 44.059 45.100 -0.403 0.000 0.852 217 G HN 0.796 nan 8.290 nan 0.000 0.499 218 V N -0.093 119.679 119.914 -0.237 0.000 2.851 218 V HA 0.869 4.979 4.120 -0.017 0.000 0.307 218 V C -1.551 174.534 176.094 -0.015 0.000 1.129 218 V CA -0.544 61.674 62.300 -0.135 0.000 0.932 218 V CB 2.182 33.795 31.823 -0.350 0.000 1.024 218 V HN 1.127 nan 8.190 nan 0.000 0.426 219 Q N 6.612 126.439 119.800 0.046 0.000 2.386 219 Q HA 0.654 4.984 4.340 -0.017 0.000 0.274 219 Q C -3.046 172.938 176.000 -0.026 0.000 1.011 219 Q CA -1.340 54.474 55.803 0.019 0.000 0.867 219 Q CB 3.411 32.208 28.738 0.099 0.000 1.409 219 Q HN 0.523 nan 8.270 nan 0.000 0.395 220 P HA 0.408 nan 4.420 nan 0.000 0.277 220 P C -1.351 175.939 177.300 -0.016 0.000 1.240 220 P CA -0.444 62.628 63.100 -0.047 0.000 0.798 220 P CB 0.845 32.312 31.700 -0.387 0.000 0.979 221 R N 1.982 122.516 120.500 0.056 0.000 2.725 221 R HA 0.313 4.643 4.340 -0.017 0.000 0.277 221 R C -0.700 175.620 176.300 0.033 0.000 0.987 221 R CA -0.520 55.586 56.100 0.010 0.000 0.901 221 R CB 0.892 31.185 30.300 -0.011 0.000 1.207 221 R HN 0.443 nan 8.270 nan 0.000 0.463 222 N N 2.280 120.984 118.700 0.006 0.000 2.738 222 N HA -0.198 4.531 4.740 -0.017 0.000 0.249 222 N C -0.525 175.007 175.510 0.037 0.000 1.047 222 N CA 0.939 53.994 53.050 0.009 0.000 0.707 222 N CB -1.391 37.093 38.487 -0.006 0.000 0.937 222 N HN 0.560 nan 8.380 nan 0.000 0.545 223 I N 0.751 121.348 120.570 0.044 0.000 2.668 223 I HA -0.040 4.119 4.170 -0.017 0.000 0.285 223 I C 1.530 177.694 176.117 0.078 0.000 1.168 223 I CA 0.687 62.035 61.300 0.080 0.000 1.424 223 I CB 0.390 38.399 38.000 0.016 0.000 1.377 223 I HN 0.296 nan 8.210 nan 0.000 0.560 224 T N -0.098 114.531 114.554 0.125 0.000 2.742 224 T HA 0.261 4.601 4.350 -0.017 0.000 0.282 224 T C 1.040 175.902 174.700 0.270 0.000 1.025 224 T CA -0.050 62.129 62.100 0.132 0.000 1.020 224 T CB 1.386 70.303 68.868 0.081 0.000 1.317 224 T HN 0.621 nan 8.240 nan 0.000 0.538 225 T N -1.476 113.225 114.554 0.246 0.000 3.007 225 T HA 0.046 4.386 4.350 -0.017 0.000 0.270 225 T C 1.391 176.400 174.700 0.515 0.000 1.107 225 T CA 0.785 63.110 62.100 0.374 0.000 1.118 225 T CB -0.400 68.624 68.868 0.260 0.000 0.889 225 T HN 0.665 nan 8.240 nan 0.000 0.506 226 K N 0.493 121.087 120.400 0.323 0.000 2.334 226 K HA 0.462 4.772 4.320 -0.017 0.000 0.195 226 K C 1.136 177.677 176.600 -0.099 0.000 1.045 226 K CA 0.311 56.721 56.287 0.206 0.000 1.004 226 K CB 0.661 33.201 32.500 0.067 0.000 0.837 226 K HN 0.513 nan 8.250 nan 0.000 0.510 227 G N 0.600 109.157 108.800 -0.404 0.000 2.335 227 G HA2 0.363 4.313 3.960 -0.017 0.000 0.291 227 G HA3 0.363 4.313 3.960 -0.017 0.000 0.291 227 G C -1.893 172.728 174.900 -0.465 0.000 1.261 227 G CA -0.861 43.602 45.100 -1.062 0.000 0.871 227 G HN 0.105 nan 8.290 nan 0.000 0.491 228 F N -1.674 117.932 119.950 -0.573 0.000 2.773 228 F HA 0.723 5.240 4.527 -0.017 0.000 0.314 228 F C -1.898 173.742 175.800 -0.266 0.000 1.160 228 F CA -1.444 56.361 58.000 -0.325 0.000 0.920 228 F CB 1.159 39.999 39.000 -0.267 0.000 1.323 228 F HN 0.323 nan 8.300 nan 0.000 0.457 229 D N 1.624 121.992 120.400 -0.053 0.000 2.274 229 D HA 0.208 4.838 4.640 -0.017 0.000 0.239 229 D C -0.860 175.459 176.300 0.033 0.000 1.104 229 D CA 0.018 53.946 54.000 -0.119 0.000 0.840 229 D CB 1.649 42.419 40.800 -0.051 0.000 1.100 229 D HN 0.846 nan 8.370 nan 0.000 0.477 230 C N 4.306 123.521 119.300 -0.142 0.000 2.349 230 C HA 0.314 4.763 4.460 -0.017 0.000 0.348 230 C C -0.055 174.831 174.990 -0.173 0.000 1.223 230 C CA -0.419 58.552 59.018 -0.078 0.000 1.746 230 C CB -1.239 26.393 27.740 -0.180 0.000 2.360 230 C HN 0.296 nan 8.230 nan 0.000 0.533 231 V N 8.298 128.136 119.914 -0.127 0.000 2.318 231 V HA 0.372 4.482 4.120 -0.017 0.000 0.271 231 V C -0.153 175.966 176.094 0.042 0.000 1.030 231 V CA -0.182 62.116 62.300 -0.004 0.000 0.844 231 V CB 0.180 32.038 31.823 0.058 0.000 1.015 231 V HN 0.709 nan 8.190 nan 0.000 0.460 232 F N 5.574 125.661 119.950 0.228 0.000 2.385 232 F HA 0.707 5.223 4.527 -0.017 0.000 0.336 232 F C 0.107 176.097 175.800 0.316 0.000 1.100 232 F CA -0.466 57.669 58.000 0.224 0.000 1.116 232 F CB 1.070 40.154 39.000 0.139 0.000 1.166 232 F HN 0.599 nan 8.300 nan 0.000 0.511 233 Y N -0.752 119.779 120.300 0.384 0.000 2.609 233 Y HA 0.748 5.288 4.550 -0.017 0.000 0.336 233 Y C -0.743 175.378 175.900 0.370 0.000 1.129 233 Y CA -1.114 57.171 58.100 0.310 0.000 1.040 233 Y CB 1.711 40.318 38.460 0.245 0.000 1.310 233 Y HN 0.591 nan 8.280 nan 0.000 0.460 234 T N 0.433 115.287 114.554 0.500 0.000 2.696 234 T HA 0.751 5.091 4.350 -0.017 0.000 0.291 234 T C -2.088 172.988 174.700 0.626 0.000 1.095 234 T CA -0.384 61.971 62.100 0.424 0.000 1.026 234 T CB 1.158 70.079 68.868 0.088 0.000 1.390 234 T HN 1.068 nan 8.240 nan 0.000 0.513 235 W N 0.695 122.073 121.300 0.130 0.000 2.874 235 W HA 0.667 5.317 4.660 -0.017 0.000 0.403 235 W C -0.156 176.404 176.519 0.068 0.000 1.144 235 W CA -0.337 57.071 57.345 0.105 0.000 1.175 235 W CB -0.129 29.405 29.460 0.123 0.000 1.483 235 W HN 0.930 nan 8.180 nan 0.000 0.591 236 N N -0.435 118.391 118.700 0.211 0.000 1.220 236 N HA -0.281 4.449 4.740 -0.017 0.000 0.114 236 N C 0.697 176.213 175.510 0.010 0.000 0.835 236 N CA 1.906 54.991 53.050 0.058 0.000 0.863 236 N CB -0.956 37.489 38.487 -0.070 0.000 0.992 236 N HN 0.792 nan 8.380 nan 0.000 0.632 237 E N 0.915 121.094 120.200 -0.036 0.000 2.474 237 E HA 0.148 4.488 4.350 -0.017 0.000 0.195 237 E C -0.353 176.216 176.600 -0.052 0.000 1.039 237 E CA 0.015 56.399 56.400 -0.027 0.000 0.881 237 E CB -0.509 29.177 29.700 -0.023 0.000 0.970 237 E HN 0.348 nan 8.360 nan 0.000 0.486 238 N N 2.200 120.838 118.700 -0.103 0.000 2.458 238 N HA -0.025 4.705 4.740 -0.017 0.000 0.258 238 N C -0.146 175.327 175.510 -0.062 0.000 1.219 238 N CA 0.595 53.575 53.050 -0.115 0.000 0.902 238 N CB 0.545 38.904 38.487 -0.214 0.000 1.076 238 N HN -0.224 nan 8.380 nan 0.000 0.455 239 K N 1.605 121.976 120.400 -0.049 0.000 2.307 239 K HA 0.423 4.733 4.320 -0.017 0.000 0.263 239 K C -1.115 175.475 176.600 -0.017 0.000 0.973 239 K CA -0.644 55.631 56.287 -0.019 0.000 0.846 239 K CB 1.709 34.205 32.500 -0.005 0.000 1.100 239 K HN 0.179 nan 8.250 nan 0.000 0.438 240 V N 4.447 124.356 119.914 -0.008 0.000 2.378 240 V HA 0.133 4.243 4.120 -0.017 0.000 0.288 240 V C 0.824 176.931 176.094 0.021 0.000 1.016 240 V CA -0.717 61.580 62.300 -0.004 0.000 0.840 240 V CB 0.921 32.727 31.823 -0.028 0.000 0.994 240 V HN 0.782 nan 8.190 nan 0.000 0.431 241 Y N 4.545 124.800 120.300 -0.076 0.000 2.184 241 Y HA 0.046 4.586 4.550 -0.017 0.000 0.290 241 Y C 1.255 177.088 175.900 -0.112 0.000 1.129 241 Y CA 1.416 59.472 58.100 -0.074 0.000 1.144 241 Y CB 0.586 39.017 38.460 -0.049 0.000 0.995 241 Y HN 0.732 nan 8.280 nan 0.000 0.513 242 S N -0.918 114.829 115.700 0.077 0.000 2.567 242 S HA 0.612 5.072 4.470 -0.017 0.000 0.270 242 S C -1.639 172.919 174.600 -0.069 0.000 1.152 242 S CA -1.030 57.105 58.200 -0.109 0.000 0.835 242 S CB 1.638 64.850 63.200 0.019 0.000 1.115 242 S HN 0.124 nan 8.310 nan 0.000 0.459 243 L N 0.923 122.002 121.223 -0.241 0.000 2.445 243 L HA 0.719 5.049 4.340 -0.017 0.000 0.262 243 L C -0.333 176.497 176.870 -0.066 0.000 0.974 243 L CA -0.681 54.094 54.840 -0.108 0.000 0.822 243 L CB 2.493 44.515 42.059 -0.063 0.000 1.339 243 L HN 0.838 nan 8.230 nan 0.000 0.409 244 R N 1.351 122.044 120.500 0.322 0.000 2.795 244 R HA 0.933 5.263 4.340 -0.017 0.000 0.275 244 R C -1.602 175.016 176.300 0.529 0.000 0.981 244 R CA -0.470 55.901 56.100 0.451 0.000 0.917 244 R CB 2.441 32.934 30.300 0.322 0.000 1.202 244 R HN 0.778 nan 8.270 nan 0.000 0.469 245 A N 2.313 125.436 122.820 0.506 0.000 2.572 245 A HA 0.506 4.816 4.320 -0.017 0.000 0.295 245 A C -1.803 175.943 177.584 0.270 0.000 1.072 245 A CA -0.876 51.371 52.037 0.350 0.000 0.691 245 A CB 1.758 20.922 19.000 0.274 0.000 1.291 245 A HN 0.673 nan 8.150 nan 0.000 0.404 246 D N 0.394 120.907 120.400 0.187 0.000 2.228 246 D HA 0.585 5.215 4.640 -0.017 0.000 0.247 246 D C -0.960 175.449 176.300 0.181 0.000 0.995 246 D CA 0.395 54.480 54.000 0.141 0.000 0.903 246 D CB 1.546 42.382 40.800 0.059 0.000 1.205 246 D HN 0.551 nan 8.370 nan 0.000 0.459 247 Y N -1.254 119.128 120.300 0.138 0.000 2.562 247 Y HA 0.756 5.296 4.550 -0.017 0.000 0.343 247 Y C -1.244 174.714 175.900 0.097 0.000 1.025 247 Y CA -1.258 56.915 58.100 0.122 0.000 1.082 247 Y CB 1.066 39.678 38.460 0.254 0.000 1.264 247 Y HN 0.091 nan 8.280 nan 0.000 0.478 248 I N 2.920 123.632 120.570 0.236 0.000 2.468 248 I HA 0.673 4.832 4.170 -0.017 0.000 0.284 248 I C -0.748 175.466 176.117 0.162 0.000 1.038 248 I CA -0.830 60.549 61.300 0.132 0.000 1.083 248 I CB 1.834 39.857 38.000 0.039 0.000 1.223 248 I HN 0.866 nan 8.210 nan 0.000 0.443 249 A N 4.023 126.963 122.820 0.201 0.000 2.318 249 A HA 0.931 5.240 4.320 -0.017 0.000 0.317 249 A C -0.399 177.121 177.584 -0.106 0.000 1.159 249 A CA -0.430 51.619 52.037 0.020 0.000 0.799 249 A CB 0.904 19.920 19.000 0.027 0.000 1.194 249 A HN 0.568 nan 8.150 nan 0.000 0.479 250 T N 1.597 115.981 114.554 -0.283 0.000 2.928 250 T HA 0.666 5.006 4.350 -0.017 0.000 0.296 250 T C -0.280 174.169 174.700 -0.418 0.000 1.000 250 T CA -0.029 61.922 62.100 -0.249 0.000 0.989 250 T CB 1.577 70.382 68.868 -0.105 0.000 1.005 250 T HN 1.200 nan 8.240 nan 0.000 0.442 251 A N 2.719 125.280 122.820 -0.433 0.000 2.340 251 A HA 0.890 5.200 4.320 -0.017 0.000 0.331 251 A C -1.052 176.473 177.584 -0.099 0.000 1.140 251 A CA -0.684 51.158 52.037 -0.325 0.000 0.801 251 A CB 1.019 19.808 19.000 -0.352 0.000 1.234 251 A HN 0.683 nan 8.150 nan 0.000 0.469 252 L N 1.542 122.720 121.223 -0.076 0.000 2.325 252 L HA 0.601 4.930 4.340 -0.017 0.000 0.278 252 L C 0.235 177.101 176.870 -0.007 0.000 1.023 252 L CA 0.411 55.231 54.840 -0.032 0.000 0.811 252 L CB 0.623 42.657 42.059 -0.042 0.000 1.249 252 L HN 0.941 nan 8.230 nan 0.000 0.431 253 E N 0.000 120.204 120.200 0.007 0.000 2.725 253 E HA 0.000 4.340 4.350 -0.017 0.000 0.291 253 E CA 0.000 56.407 56.400 0.013 0.000 0.976 253 E CB 0.000 29.702 29.700 0.003 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440