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 2yzq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVKTIMTQN PVTITLPATX XXXXXXXXXX XVRSFPVVNK EGKLVGIISV DATA SEQUENCE KRIXXXXXXX XXXMLVKRDV PVVKENDTLK KAAKLMLEYD YRRVVVVDSK DATA SEQUENCE GKPVGILTVG DIIRRYFAKS EKYKGVEIEP YYQRYVSIVW EGTPLKAALK DATA SEQUENCE ALLLSNSMAL PVVDSEGNLV GIVDETDLLR DSEIVRXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXPN KPVAEIMTRD VIVATPHMTV HEVALKMAKY DATA SEQUENCE SIEQLPVIRG EGDLIGLIRD FDLLKVLV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.191 176.300 -0.181 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.121 0.000 0.988 1 M CB 0.000 32.415 32.600 -0.309 0.000 1.302 2 R N 2.154 122.573 120.500 -0.136 0.000 2.674 2 R HA 0.688 5.021 4.340 -0.011 0.000 0.266 2 R C 0.570 176.790 176.300 -0.133 0.000 1.016 2 R CA -0.853 55.179 56.100 -0.113 0.000 1.062 2 R CB 1.271 31.533 30.300 -0.062 0.000 1.142 2 R HN 0.660 nan 8.270 nan 0.000 0.517 3 V N 2.426 122.279 119.914 -0.101 0.000 2.343 3 V HA -0.315 3.799 4.120 -0.011 0.000 0.247 3 V C 2.357 178.409 176.094 -0.069 0.000 1.051 3 V CA 2.150 64.394 62.300 -0.093 0.000 1.036 3 V CB -0.685 31.102 31.823 -0.059 0.000 0.654 3 V HN 0.811 nan 8.190 nan 0.000 0.451 4 K N 0.138 120.508 120.400 -0.049 0.000 2.160 4 K HA -0.238 4.076 4.320 -0.011 0.000 0.206 4 K C 1.803 178.384 176.600 -0.032 0.000 1.047 4 K CA 2.188 58.456 56.287 -0.032 0.000 0.930 4 K CB -0.839 31.647 32.500 -0.023 0.000 0.720 4 K HN 0.474 nan 8.250 nan 0.000 0.450 5 T N 1.082 115.609 114.554 -0.045 0.000 2.942 5 T HA 0.072 4.415 4.350 -0.011 0.000 0.265 5 T C 1.701 176.380 174.700 -0.035 0.000 1.062 5 T CA 0.679 62.759 62.100 -0.033 0.000 1.139 5 T CB 0.093 68.942 68.868 -0.032 0.000 0.883 5 T HN 0.160 nan 8.240 nan 0.000 0.468 6 I N 1.286 121.816 120.570 -0.067 0.000 3.708 6 I HA 0.272 4.435 4.170 -0.011 0.000 0.302 6 I C 1.167 177.258 176.117 -0.043 0.000 1.255 6 I CA 0.204 61.466 61.300 -0.063 0.000 1.362 6 I CB -1.025 36.894 38.000 -0.135 0.000 1.100 6 I HN 0.412 nan 8.210 nan 0.000 0.434 7 M N 0.548 120.124 119.600 -0.040 0.000 2.207 7 M HA 0.227 4.701 4.480 -0.011 0.000 0.311 7 M C -0.119 176.176 176.300 -0.008 0.000 1.127 7 M CA 0.598 55.885 55.300 -0.022 0.000 1.181 7 M CB -0.026 32.564 32.600 -0.017 0.000 1.409 7 M HN -0.171 nan 8.290 nan 0.000 0.461 8 T N 2.299 116.853 114.554 0.001 0.000 2.744 8 T HA 0.279 4.622 4.350 -0.011 0.000 0.291 8 T C -0.163 174.545 174.700 0.013 0.000 0.957 8 T CA -0.605 61.500 62.100 0.009 0.000 1.002 8 T CB 0.850 69.727 68.868 0.014 0.000 0.919 8 T HN 0.603 nan 8.240 nan 0.000 0.468 9 Q N 2.362 122.169 119.800 0.012 0.000 2.317 9 Q HA 0.243 4.576 4.340 -0.011 0.000 0.229 9 Q C 0.104 176.116 176.000 0.020 0.000 0.984 9 Q CA -0.796 55.016 55.803 0.014 0.000 0.911 9 Q CB 0.453 29.197 28.738 0.009 0.000 1.217 9 Q HN 0.602 nan 8.270 nan 0.000 0.501 10 N N 0.969 119.681 118.700 0.019 0.000 2.667 10 N HA -0.112 4.621 4.740 -0.011 0.000 0.263 10 N C -2.419 173.110 175.510 0.033 0.000 1.038 10 N CA 0.353 53.416 53.050 0.021 0.000 0.749 10 N CB -1.217 37.279 38.487 0.016 0.000 0.892 10 N HN 0.515 nan 8.380 nan 0.000 0.546 11 P HA 0.130 nan 4.420 nan 0.000 0.271 11 P C 0.355 177.699 177.300 0.073 0.000 1.218 11 P CA -0.394 62.749 63.100 0.072 0.000 0.780 11 P CB 0.833 32.581 31.700 0.081 0.000 0.901 12 V N 0.544 120.519 119.914 0.102 0.000 2.572 12 V HA 0.427 4.540 4.120 -0.011 0.000 0.291 12 V C 0.649 176.764 176.094 0.035 0.000 1.039 12 V CA -0.116 62.203 62.300 0.032 0.000 1.055 12 V CB -0.100 31.721 31.823 -0.003 0.000 0.969 12 V HN 0.830 nan 8.190 nan 0.000 0.482 13 T N 2.362 116.888 114.554 -0.047 0.000 2.927 13 T HA 0.808 5.152 4.350 -0.011 0.000 0.286 13 T C -0.512 174.113 174.700 -0.126 0.000 1.040 13 T CA -0.917 61.167 62.100 -0.027 0.000 1.010 13 T CB 1.955 70.827 68.868 0.007 0.000 1.177 13 T HN 0.621 nan 8.240 nan 0.000 0.546 14 I N 1.127 121.657 120.570 -0.066 0.000 2.466 14 I HA 0.335 4.498 4.170 -0.011 0.000 0.289 14 I C -0.307 175.790 176.117 -0.033 0.000 1.026 14 I CA -0.819 60.431 61.300 -0.083 0.000 1.078 14 I CB 2.407 40.368 38.000 -0.066 0.000 1.249 14 I HN 0.688 nan 8.210 nan 0.000 0.429 15 T N 6.863 121.394 114.554 -0.039 0.000 2.799 15 T HA 0.516 4.859 4.350 -0.011 0.000 0.286 15 T C 0.071 174.761 174.700 -0.017 0.000 0.973 15 T CA -0.413 61.674 62.100 -0.022 0.000 1.035 15 T CB 0.797 69.650 68.868 -0.024 0.000 0.932 15 T HN 0.259 nan 8.240 nan 0.000 0.469 16 L N 4.403 125.621 121.223 -0.008 0.000 2.399 16 L HA 0.421 4.754 4.340 -0.011 0.000 0.266 16 L C -1.827 175.039 176.870 -0.007 0.000 1.114 16 L CA -2.114 52.722 54.840 -0.005 0.000 0.804 16 L CB 0.088 42.147 42.059 -0.001 0.000 1.146 16 L HN 0.389 nan 8.230 nan 0.000 0.451 17 P HA 0.404 nan 4.420 nan 0.000 0.274 17 P C -1.158 176.138 177.300 -0.006 0.000 1.231 17 P CA -0.252 62.845 63.100 -0.005 0.000 0.790 17 P CB 1.110 32.808 31.700 -0.004 0.000 0.951 18 A N 0.836 123.654 122.820 -0.003 0.000 2.587 18 A HA 0.648 4.962 4.320 -0.011 0.000 0.293 18 A C -0.115 177.470 177.584 0.002 0.000 1.087 18 A CA -0.499 51.535 52.037 -0.004 0.000 0.692 18 A CB 0.654 19.651 19.000 -0.005 0.000 1.291 18 A HN 0.443 nan 8.150 nan 0.000 0.407 33 R N 1.027 121.367 120.500 -0.267 0.000 2.066 33 R HA 0.381 4.714 4.340 -0.011 0.000 0.224 33 R C 0.692 176.814 176.300 -0.296 0.000 1.122 33 R CA 1.532 57.500 56.100 -0.220 0.000 0.974 33 R CB 0.047 30.258 30.300 -0.148 0.000 0.871 33 R HN 1.182 nan 8.270 nan 0.000 0.435 34 S N -1.765 113.695 115.700 -0.401 0.000 2.565 34 S HA 0.488 4.951 4.470 -0.011 0.000 0.269 34 S C -1.222 173.110 174.600 -0.447 0.000 1.153 34 S CA -1.078 56.897 58.200 -0.375 0.000 0.835 34 S CB 1.289 64.422 63.200 -0.112 0.000 1.122 34 S HN 0.015 nan 8.310 nan 0.000 0.462 35 F N 0.664 120.632 119.950 0.032 0.000 2.520 35 F HA 0.680 5.208 4.527 0.001 0.000 0.322 35 F C -2.660 173.157 175.800 0.029 0.000 1.103 35 F CA -2.260 55.755 58.000 0.025 0.000 0.926 35 F CB 1.776 40.786 39.000 0.017 0.000 1.154 35 F HN 0.311 nan 8.300 nan 0.000 0.453 36 P HA 0.217 nan 4.420 nan 0.000 0.275 36 P C -0.963 176.403 177.300 0.110 0.000 1.227 36 P CA -0.191 62.988 63.100 0.131 0.000 0.781 36 P CB 0.904 32.663 31.700 0.099 0.000 0.906 37 V N 4.082 124.039 119.914 0.072 0.000 2.435 37 V HA 0.478 4.591 4.120 -0.011 0.000 0.290 37 V C 0.462 176.571 176.094 0.025 0.000 1.030 37 V CA -0.475 61.854 62.300 0.048 0.000 0.881 37 V CB 1.581 33.428 31.823 0.041 0.000 0.983 37 V HN 0.406 nan 8.190 nan 0.000 0.445 38 V N 1.980 121.903 119.914 0.014 0.000 3.074 38 V HA 0.800 4.914 4.120 -0.011 0.000 0.314 38 V C -0.425 175.668 176.094 -0.000 0.000 1.117 38 V CA -0.949 61.355 62.300 0.006 0.000 1.014 38 V CB 2.128 33.953 31.823 0.004 0.000 1.057 38 V HN 0.869 nan 8.190 nan 0.000 0.438 39 N N 0.928 119.627 118.700 -0.002 0.000 2.495 39 N HA 0.349 5.082 4.740 -0.011 0.000 0.294 39 N C 0.686 176.193 175.510 -0.006 0.000 1.276 39 N CA -0.414 52.634 53.050 -0.004 0.000 0.973 39 N CB 0.335 38.819 38.487 -0.004 0.000 1.143 39 N HN 0.715 nan 8.380 nan 0.000 0.589 40 K N -0.368 120.028 120.400 -0.006 0.000 2.074 40 K HA -0.121 4.192 4.320 -0.011 0.000 0.209 40 K C 1.230 177.826 176.600 -0.006 0.000 1.048 40 K CA 1.519 57.801 56.287 -0.007 0.000 0.926 40 K CB -0.310 32.187 32.500 -0.007 0.000 0.713 40 K HN 0.529 nan 8.250 nan 0.000 0.444 41 E N -0.922 119.275 120.200 -0.005 0.000 2.338 41 E HA -0.054 4.289 4.350 -0.011 0.000 0.197 41 E C 1.084 177.681 176.600 -0.004 0.000 1.007 41 E CA 1.122 57.519 56.400 -0.004 0.000 0.849 41 E CB -0.066 29.632 29.700 -0.003 0.000 0.774 41 E HN 0.589 nan 8.360 nan 0.000 0.506 42 G N 1.343 110.141 108.800 -0.004 0.000 2.159 42 G HA2 -0.261 3.693 3.960 -0.011 0.000 0.227 42 G HA3 -0.261 3.693 3.960 -0.011 0.000 0.227 42 G C 0.114 175.014 174.900 0.000 0.000 0.986 42 G CA 0.147 45.245 45.100 -0.002 0.000 0.651 42 G HN 0.213 nan 8.290 nan 0.000 0.523 43 K N -0.058 120.342 120.400 -0.000 0.000 2.185 43 K HA 0.533 4.847 4.320 -0.011 0.000 0.271 43 K C 0.362 176.963 176.600 0.002 0.000 1.013 43 K CA -0.840 55.447 56.287 0.001 0.000 0.943 43 K CB 1.567 34.066 32.500 -0.001 0.000 0.998 43 K HN 0.158 nan 8.250 nan 0.000 0.468 44 L N 3.536 124.761 121.223 0.004 0.000 2.455 44 L HA -0.041 4.292 4.340 -0.011 0.000 0.272 44 L C 0.470 177.338 176.870 -0.003 0.000 1.174 44 L CA 0.504 55.346 54.840 0.005 0.000 0.869 44 L CB 0.926 42.989 42.059 0.007 0.000 1.130 44 L HN 0.602 nan 8.230 nan 0.000 0.474 45 V N 1.845 121.757 119.914 -0.003 0.000 3.398 45 V HA 0.849 4.963 4.120 -0.011 0.000 0.298 45 V C 0.533 176.616 176.094 -0.018 0.000 1.496 45 V CA 0.450 62.743 62.300 -0.012 0.000 1.044 45 V CB -0.406 31.412 31.823 -0.008 0.000 0.880 45 V HN 1.109 nan 8.190 nan 0.000 0.443 46 G N -0.127 108.666 108.800 -0.012 0.000 2.345 46 G HA2 0.423 4.376 3.960 -0.011 0.000 0.285 46 G HA3 0.423 4.376 3.960 -0.011 0.000 0.285 46 G C -2.041 172.865 174.900 0.009 0.000 1.297 46 G CA -0.043 45.045 45.100 -0.021 0.000 0.875 46 G HN 0.486 nan 8.290 nan 0.000 0.506 47 I N -0.569 120.008 120.570 0.012 0.000 2.802 47 I HA 0.774 4.938 4.170 -0.011 0.000 0.298 47 I C -1.621 174.534 176.117 0.063 0.000 1.176 47 I CA -1.290 60.045 61.300 0.060 0.000 1.025 47 I CB 2.017 40.073 38.000 0.094 0.000 1.243 47 I HN 0.690 nan 8.210 nan 0.000 0.424 48 I N 5.876 126.500 120.570 0.090 0.000 2.465 48 I HA 0.476 4.640 4.170 -0.011 0.000 0.291 48 I C -0.550 175.596 176.117 0.048 0.000 1.014 48 I CA -0.017 61.330 61.300 0.079 0.000 1.093 48 I CB 1.968 40.031 38.000 0.105 0.000 1.267 48 I HN 0.562 nan 8.210 nan 0.000 0.431 49 S N 5.605 121.323 115.700 0.030 0.000 2.565 49 S HA 0.375 4.838 4.470 -0.011 0.000 0.290 49 S C 0.857 175.442 174.600 -0.024 0.000 1.150 49 S CA -0.328 57.861 58.200 -0.017 0.000 1.058 49 S CB 1.747 64.954 63.200 0.013 0.000 1.032 49 S HN 0.683 nan 8.310 nan 0.000 0.510 50 V N 2.552 122.424 119.914 -0.070 0.000 2.427 50 V HA -0.140 3.973 4.120 -0.011 0.000 0.248 50 V C 2.253 178.337 176.094 -0.017 0.000 1.051 50 V CA 1.834 64.110 62.300 -0.040 0.000 1.048 50 V CB -0.860 30.922 31.823 -0.070 0.000 0.666 50 V HN 0.983 nan 8.190 nan 0.000 0.456 51 K N -0.112 120.274 120.400 -0.023 0.000 2.097 51 K HA -0.145 4.168 4.320 -0.011 0.000 0.206 51 K C 1.766 178.366 176.600 0.000 0.000 1.049 51 K CA 1.094 57.374 56.287 -0.012 0.000 0.933 51 K CB -0.205 32.286 32.500 -0.015 0.000 0.717 51 K HN 0.327 nan 8.250 nan 0.000 0.442 52 R N 2.682 123.186 120.500 0.007 0.000 4.860 52 R HA 0.055 4.388 4.340 -0.011 0.000 0.191 52 R C 0.319 176.628 176.300 0.015 0.000 1.936 52 R CA -0.217 55.891 56.100 0.013 0.000 1.609 52 R CB -0.840 29.472 30.300 0.020 0.000 1.392 52 R HN 0.210 nan 8.270 nan 0.000 0.844 65 L N 2.923 124.150 121.223 0.007 0.000 2.591 65 L HA 0.299 4.633 4.340 -0.011 0.000 0.228 65 L C -0.002 176.874 176.870 0.010 0.000 1.133 65 L CA -0.114 54.732 54.840 0.009 0.000 0.880 65 L CB 0.015 42.084 42.059 0.017 0.000 1.033 65 L HN 0.479 nan 8.230 nan 0.000 0.450 66 V N 1.486 121.404 119.914 0.007 0.000 2.498 66 V HA 0.086 4.200 4.120 -0.011 0.000 0.279 66 V C 0.339 176.421 176.094 -0.019 0.000 1.048 66 V CA -0.707 61.595 62.300 0.004 0.000 0.967 66 V CB 1.159 32.987 31.823 0.008 0.000 0.988 66 V HN 0.311 nan 8.190 nan 0.000 0.473 67 K N 5.291 125.669 120.400 -0.036 0.000 2.227 67 K HA 0.446 4.759 4.320 -0.011 0.000 0.280 67 K C 0.836 177.378 176.600 -0.098 0.000 1.041 67 K CA -0.692 55.548 56.287 -0.079 0.000 0.905 67 K CB 1.245 33.671 32.500 -0.123 0.000 1.068 67 K HN 0.695 nan 8.250 nan 0.000 0.470 68 R N 1.145 121.587 120.500 -0.096 0.000 2.100 68 R HA -0.056 4.277 4.340 -0.011 0.000 0.220 68 R C -0.043 176.171 176.300 -0.143 0.000 1.091 68 R CA 0.777 56.820 56.100 -0.095 0.000 0.986 68 R CB -0.235 30.023 30.300 -0.069 0.000 0.888 68 R HN 0.666 nan 8.270 nan 0.000 0.444 69 D N 2.455 122.744 120.400 -0.185 0.000 2.545 69 D HA 0.082 4.716 4.640 -0.011 0.000 0.227 69 D C -0.559 175.493 176.300 -0.414 0.000 1.150 69 D CA -0.229 53.610 54.000 -0.269 0.000 1.046 69 D CB 0.743 41.394 40.800 -0.247 0.000 1.098 69 D HN 0.236 nan 8.370 nan 0.000 0.502 70 V N 1.210 120.913 119.914 -0.353 0.000 2.581 70 V HA 0.727 4.840 4.120 -0.011 0.000 0.303 70 V C -2.361 173.564 176.094 -0.282 0.000 1.041 70 V CA -2.132 59.943 62.300 -0.376 0.000 0.907 70 V CB 1.544 33.235 31.823 -0.220 0.000 0.994 70 V HN 0.175 nan 8.190 nan 0.000 0.442 71 P HA 0.314 nan 4.420 nan 0.000 0.271 71 P C -0.504 176.842 177.300 0.076 0.000 1.216 71 P CA 0.177 63.306 63.100 0.049 0.000 0.771 71 P CB 1.351 33.261 31.700 0.350 0.000 0.864 72 V N 1.707 121.666 119.914 0.074 0.000 2.876 72 V HA 0.845 4.959 4.120 -0.011 0.000 0.312 72 V C -0.147 175.982 176.094 0.058 0.000 1.085 72 V CA -0.998 61.334 62.300 0.054 0.000 0.945 72 V CB 1.781 33.618 31.823 0.025 0.000 1.017 72 V HN 0.551 nan 8.190 nan 0.000 0.428 73 V N 0.451 120.390 119.914 0.042 0.000 3.202 73 V HA 0.733 4.847 4.120 -0.011 0.000 0.306 73 V C -0.732 175.372 176.094 0.017 0.000 1.283 73 V CA -1.081 61.236 62.300 0.029 0.000 1.065 73 V CB 2.045 33.882 31.823 0.023 0.000 1.079 73 V HN 1.034 nan 8.190 nan 0.000 0.448 74 K N 0.351 120.757 120.400 0.009 0.000 2.166 74 K HA 0.404 4.718 4.320 -0.011 0.000 0.245 74 K C 1.001 177.598 176.600 -0.004 0.000 0.967 74 K CA 0.023 56.312 56.287 0.004 0.000 0.863 74 K CB 2.184 34.686 32.500 0.003 0.000 1.107 74 K HN 0.948 nan 8.250 nan 0.000 0.436 75 E N 0.819 121.016 120.200 -0.006 0.000 2.265 75 E HA -0.219 4.124 4.350 -0.011 0.000 0.196 75 E C 0.464 177.053 176.600 -0.019 0.000 0.996 75 E CA 1.299 57.691 56.400 -0.013 0.000 0.832 75 E CB 0.010 29.704 29.700 -0.010 0.000 0.756 75 E HN 0.367 nan 8.360 nan 0.000 0.491 76 N N 1.154 119.845 118.700 -0.014 0.000 2.322 76 N HA 0.026 4.759 4.740 -0.011 0.000 0.194 76 N C -0.514 174.985 175.510 -0.019 0.000 1.126 76 N CA 0.191 53.231 53.050 -0.016 0.000 0.845 76 N CB 0.171 38.652 38.487 -0.010 0.000 0.976 76 N HN 0.212 nan 8.380 nan 0.000 0.475 77 D N 0.850 121.238 120.400 -0.021 0.000 2.358 77 D HA 0.039 4.672 4.640 -0.011 0.000 0.244 77 D C 0.918 177.194 176.300 -0.039 0.000 1.163 77 D CA 0.227 54.214 54.000 -0.022 0.000 0.945 77 D CB 1.016 41.807 40.800 -0.015 0.000 1.152 77 D HN 0.143 nan 8.370 nan 0.000 0.451 78 T N -1.523 113.008 114.554 -0.039 0.000 2.868 78 T HA 0.216 4.559 4.350 -0.011 0.000 0.292 78 T C 1.734 176.382 174.700 -0.087 0.000 1.028 78 T CA -0.691 61.373 62.100 -0.058 0.000 1.059 78 T CB 0.561 69.407 68.868 -0.036 0.000 0.991 78 T HN 0.254 nan 8.240 nan 0.000 0.531 79 L N 0.555 121.691 121.223 -0.146 0.000 2.201 79 L HA -0.024 4.309 4.340 -0.011 0.000 0.212 79 L C 2.929 179.724 176.870 -0.124 0.000 1.105 79 L CA 1.313 56.032 54.840 -0.200 0.000 0.775 79 L CB -0.510 41.305 42.059 -0.406 0.000 0.913 79 L HN 0.855 nan 8.230 nan 0.000 0.440 80 K N 0.994 121.350 120.400 -0.074 0.000 2.063 80 K HA -0.266 4.047 4.320 -0.011 0.000 0.208 80 K C 2.217 178.796 176.600 -0.034 0.000 1.048 80 K CA 1.656 57.924 56.287 -0.032 0.000 0.928 80 K CB 0.002 32.502 32.500 -0.001 0.000 0.713 80 K HN 0.110 nan 8.250 nan 0.000 0.442 81 K N 0.006 120.387 120.400 -0.032 0.000 2.057 81 K HA -0.125 4.188 4.320 -0.011 0.000 0.207 81 K C 1.964 178.553 176.600 -0.018 0.000 1.049 81 K CA 1.282 57.557 56.287 -0.020 0.000 0.931 81 K CB -0.193 32.300 32.500 -0.012 0.000 0.714 81 K HN 0.246 nan 8.250 nan 0.000 0.440 82 A N 0.914 123.717 122.820 -0.029 0.000 1.930 82 A HA -0.056 4.258 4.320 -0.011 0.000 0.217 82 A C 2.298 179.868 177.584 -0.024 0.000 1.175 82 A CA 1.703 53.732 52.037 -0.014 0.000 0.627 82 A CB -0.718 18.261 19.000 -0.035 0.000 0.815 82 A HN 0.480 nan 8.150 nan 0.000 0.443 83 A N -0.065 122.719 122.820 -0.059 0.000 1.902 83 A HA -0.153 4.160 4.320 -0.011 0.000 0.217 83 A C 2.099 179.628 177.584 -0.092 0.000 1.181 83 A CA 1.787 53.772 52.037 -0.087 0.000 0.623 83 A CB -0.426 18.523 19.000 -0.085 0.000 0.818 83 A HN 0.532 nan 8.150 nan 0.000 0.443 84 K N -0.440 119.920 120.400 -0.067 0.000 2.057 84 K HA -0.056 4.257 4.320 -0.011 0.000 0.207 84 K C 1.838 178.379 176.600 -0.099 0.000 1.049 84 K CA 1.381 57.623 56.287 -0.074 0.000 0.931 84 K CB -0.364 32.104 32.500 -0.053 0.000 0.714 84 K HN 0.467 nan 8.250 nan 0.000 0.440 85 L N 0.374 121.562 121.223 -0.059 0.000 2.056 85 L HA -0.150 4.184 4.340 -0.011 0.000 0.207 85 L C 2.481 179.361 176.870 0.018 0.000 1.078 85 L CA 1.078 55.882 54.840 -0.060 0.000 0.749 85 L CB -0.283 41.854 42.059 0.130 0.000 0.901 85 L HN 0.244 nan 8.230 nan 0.000 0.433 86 M N -0.628 119.023 119.600 0.084 0.000 2.117 86 M HA -0.232 4.241 4.480 -0.011 0.000 0.262 86 M C 2.249 178.680 176.300 0.219 0.000 1.065 86 M CA 1.781 57.198 55.300 0.195 0.000 1.114 86 M CB -0.357 32.296 32.600 0.088 0.000 1.361 86 M HN 0.230 nan 8.290 nan 0.000 0.408 87 L N -0.403 120.807 121.223 -0.021 0.000 2.156 87 L HA -0.173 4.161 4.340 -0.011 0.000 0.208 87 L C 2.502 179.408 176.870 0.061 0.000 1.095 87 L CA 1.153 55.999 54.840 0.010 0.000 0.770 87 L CB -0.620 41.366 42.059 -0.122 0.000 0.914 87 L HN 0.385 nan 8.230 nan 0.000 0.439 88 E N 0.026 120.156 120.200 -0.116 0.000 2.072 88 E HA -0.217 4.126 4.350 -0.011 0.000 0.191 88 E C 1.494 177.954 176.600 -0.233 0.000 0.985 88 E CA 1.352 57.585 56.400 -0.279 0.000 0.801 88 E CB 0.050 29.392 29.700 -0.597 0.000 0.750 88 E HN 0.505 nan 8.360 nan 0.000 0.452 89 Y N 0.279 120.666 120.300 0.144 0.000 2.457 89 Y HA 0.176 4.719 4.550 -0.010 0.000 0.263 89 Y C 0.168 176.182 175.900 0.189 0.000 1.164 89 Y CA 0.219 58.397 58.100 0.130 0.000 1.274 89 Y CB 0.022 38.541 38.460 0.097 0.000 1.097 89 Y HN 0.028 nan 8.280 nan 0.000 0.523 90 D N -0.163 120.452 120.400 0.358 0.000 2.686 90 D HA -0.302 4.332 4.640 -0.011 0.000 0.235 90 D C -1.090 175.369 176.300 0.266 0.000 1.160 90 D CA 0.675 54.850 54.000 0.292 0.000 0.645 90 D CB -1.381 39.492 40.800 0.121 0.000 1.039 90 D HN 0.368 nan 8.370 nan 0.000 0.423 91 Y N -0.393 120.058 120.300 0.253 0.000 2.446 91 Y HA 0.522 5.064 4.550 -0.013 0.000 0.345 91 Y C 0.925 176.978 175.900 0.255 0.000 0.984 91 Y CA -1.219 56.985 58.100 0.172 0.000 1.058 91 Y CB 1.166 39.733 38.460 0.179 0.000 1.220 91 Y HN -0.068 nan 8.280 nan 0.000 0.455 92 R N 3.673 124.000 120.500 -0.287 0.000 2.335 92 R HA 0.166 4.500 4.340 -0.011 0.000 0.223 92 R C -0.402 175.821 176.300 -0.129 0.000 0.940 92 R CA 0.158 56.195 56.100 -0.104 0.000 1.086 92 R CB 0.028 30.229 30.300 -0.164 0.000 1.073 92 R HN 0.586 nan 8.270 nan 0.000 0.504 93 R N -1.363 119.041 120.500 -0.159 0.000 2.692 93 R HA 0.439 4.773 4.340 -0.011 0.000 0.269 93 R C -1.343 175.067 176.300 0.184 0.000 1.030 93 R CA -0.968 55.129 56.100 -0.006 0.000 0.882 93 R CB 1.271 31.527 30.300 -0.075 0.000 1.250 93 R HN -0.069 nan 8.270 nan 0.000 0.465 94 V N -1.098 118.897 119.914 0.135 0.000 2.789 94 V HA 0.701 4.815 4.120 -0.011 0.000 0.311 94 V C -0.556 175.597 176.094 0.098 0.000 1.073 94 V CA -0.922 61.467 62.300 0.147 0.000 0.921 94 V CB 1.975 33.866 31.823 0.114 0.000 1.009 94 V HN 0.561 nan 8.190 nan 0.000 0.426 95 V N 4.180 124.148 119.914 0.091 0.000 2.509 95 V HA 0.470 4.584 4.120 -0.011 0.000 0.284 95 V C 0.169 176.290 176.094 0.045 0.000 1.047 95 V CA -0.412 61.926 62.300 0.064 0.000 0.952 95 V CB 1.588 33.446 31.823 0.058 0.000 0.988 95 V HN 0.796 nan 8.190 nan 0.000 0.469 96 V N 6.022 125.956 119.914 0.033 0.000 2.370 96 V HA 0.535 4.648 4.120 -0.011 0.000 0.279 96 V C 0.065 176.171 176.094 0.019 0.000 1.029 96 V CA -0.377 61.936 62.300 0.022 0.000 0.870 96 V CB 1.403 33.234 31.823 0.013 0.000 0.984 96 V HN 0.753 nan 8.190 nan 0.000 0.451 97 V N 1.502 121.426 119.914 0.016 0.000 3.046 97 V HA 0.858 4.971 4.120 -0.011 0.000 0.316 97 V C -0.397 175.702 176.094 0.009 0.000 1.104 97 V CA -0.811 61.497 62.300 0.013 0.000 1.006 97 V CB 2.086 33.916 31.823 0.012 0.000 1.058 97 V HN 0.808 nan 8.190 nan 0.000 0.440 98 D N 0.647 121.052 120.400 0.007 0.000 2.539 98 D HA 0.333 4.967 4.640 -0.011 0.000 0.280 98 D C 1.442 177.744 176.300 0.005 0.000 1.208 98 D CA 0.142 54.145 54.000 0.005 0.000 1.088 98 D CB 0.711 41.514 40.800 0.004 0.000 1.149 98 D HN 0.514 nan 8.370 nan 0.000 0.596 99 S N -1.331 114.371 115.700 0.003 0.000 2.383 99 S HA -0.178 4.285 4.470 -0.011 0.000 0.229 99 S C 1.367 175.969 174.600 0.003 0.000 1.030 99 S CA 1.180 59.382 58.200 0.003 0.000 1.002 99 S CB -0.424 62.778 63.200 0.002 0.000 0.829 99 S HN 0.419 nan 8.310 nan 0.000 0.467 100 K N 0.126 120.528 120.400 0.003 0.000 2.525 100 K HA 0.161 4.474 4.320 -0.011 0.000 0.192 100 K C 1.188 177.790 176.600 0.002 0.000 1.029 100 K CA 0.464 56.752 56.287 0.002 0.000 1.029 100 K CB -0.263 32.238 32.500 0.002 0.000 0.814 100 K HN 0.488 nan 8.250 nan 0.000 0.503 101 G N 2.174 110.976 108.800 0.004 0.000 2.153 101 G HA2 -0.306 3.648 3.960 -0.011 0.000 0.252 101 G HA3 -0.306 3.648 3.960 -0.011 0.000 0.252 101 G C -0.376 174.527 174.900 0.005 0.000 0.994 101 G CA 0.169 45.271 45.100 0.004 0.000 0.698 101 G HN 0.281 nan 8.290 nan 0.000 0.521 102 K N 0.616 121.019 120.400 0.006 0.000 2.156 102 K HA 0.440 4.753 4.320 -0.011 0.000 0.271 102 K C -2.669 173.937 176.600 0.011 0.000 0.995 102 K CA -2.066 54.226 56.287 0.007 0.000 0.890 102 K CB 1.601 34.104 32.500 0.005 0.000 1.073 102 K HN -0.038 nan 8.250 nan 0.000 0.454 103 P HA -0.070 nan 4.420 nan 0.000 0.266 103 P C 0.334 177.646 177.300 0.019 0.000 1.215 103 P CA -0.056 63.057 63.100 0.021 0.000 0.763 103 P CB 0.544 32.263 31.700 0.030 0.000 0.806 104 V N 1.264 121.189 119.914 0.018 0.000 3.432 104 V HA 0.649 4.762 4.120 -0.011 0.000 0.298 104 V C 0.518 176.622 176.094 0.016 0.000 1.464 104 V CA 0.507 62.816 62.300 0.014 0.000 1.046 104 V CB 0.115 31.944 31.823 0.009 0.000 0.887 104 V HN 0.587 nan 8.190 nan 0.000 0.441 105 G N 0.092 108.904 108.800 0.021 0.000 2.506 105 G HA2 0.606 4.559 3.960 -0.011 0.000 0.292 105 G HA3 0.606 4.559 3.960 -0.011 0.000 0.292 105 G C -2.174 172.743 174.900 0.028 0.000 1.425 105 G CA -0.543 44.570 45.100 0.021 0.000 0.788 105 G HN 0.050 nan 8.290 nan 0.000 0.490 106 I N 0.326 120.912 120.570 0.026 0.000 2.619 106 I HA 0.536 4.699 4.170 -0.011 0.000 0.292 106 I C -1.228 174.898 176.117 0.015 0.000 1.100 106 I CA -0.788 60.531 61.300 0.030 0.000 1.043 106 I CB 1.676 39.699 38.000 0.038 0.000 1.239 106 I HN 0.505 nan 8.210 nan 0.000 0.420 107 L N 6.701 127.933 121.223 0.015 0.000 2.376 107 L HA 0.673 5.006 4.340 -0.011 0.000 0.275 107 L C 0.085 176.956 176.870 0.002 0.000 0.987 107 L CA 0.139 54.978 54.840 -0.002 0.000 0.828 107 L CB 1.650 43.700 42.059 -0.015 0.000 1.249 107 L HN 0.812 nan 8.230 nan 0.000 0.409 108 T N 0.958 115.508 114.554 -0.007 0.000 2.949 108 T HA 0.449 4.792 4.350 -0.011 0.000 0.287 108 T C 1.133 175.836 174.700 0.006 0.000 1.034 108 T CA -0.415 61.680 62.100 -0.008 0.000 1.018 108 T CB 1.364 70.220 68.868 -0.020 0.000 1.135 108 T HN 0.253 nan 8.240 nan 0.000 0.532 109 V N 1.543 121.475 119.914 0.031 0.000 2.407 109 V HA -0.003 4.110 4.120 -0.011 0.000 0.248 109 V C 2.895 179.023 176.094 0.057 0.000 1.055 109 V CA 2.448 64.787 62.300 0.065 0.000 1.049 109 V CB -1.475 30.434 31.823 0.143 0.000 0.662 109 V HN 1.109 nan 8.190 nan 0.000 0.455 110 G N -0.246 108.577 108.800 0.039 0.000 2.440 110 G HA2 -0.268 3.685 3.960 -0.011 0.000 0.218 110 G HA3 -0.268 3.685 3.960 -0.011 0.000 0.218 110 G C 1.255 176.173 174.900 0.030 0.000 1.154 110 G CA 1.073 46.194 45.100 0.036 0.000 0.767 110 G HN 0.505 nan 8.290 nan 0.000 0.552 111 D N 0.665 121.073 120.400 0.012 0.000 2.117 111 D HA -0.083 4.550 4.640 -0.011 0.000 0.197 111 D C 2.564 178.862 176.300 -0.002 0.000 0.987 111 D CA 0.586 54.588 54.000 0.003 0.000 0.829 111 D CB -0.164 40.628 40.800 -0.012 0.000 0.961 111 D HN 0.379 nan 8.370 nan 0.000 0.460 112 I N 0.859 121.415 120.570 -0.023 0.000 2.226 112 I HA -0.222 3.941 4.170 -0.011 0.000 0.245 112 I C 2.238 178.345 176.117 -0.016 0.000 1.100 112 I CA 0.507 61.756 61.300 -0.084 0.000 1.374 112 I CB -0.075 37.840 38.000 -0.140 0.000 1.057 112 I HN -0.023 nan 8.210 nan 0.000 0.413 113 I N 0.893 121.525 120.570 0.103 0.000 2.163 113 I HA -0.232 3.932 4.170 -0.011 0.000 0.240 113 I C 2.672 178.866 176.117 0.129 0.000 1.081 113 I CA 1.722 63.142 61.300 0.200 0.000 1.353 113 I CB -1.270 36.823 38.000 0.155 0.000 1.054 113 I HN 0.233 nan 8.210 nan 0.000 0.407 114 R N 0.307 120.853 120.500 0.077 0.000 2.073 114 R HA -0.046 4.287 4.340 -0.011 0.000 0.229 114 R C 2.299 178.635 176.300 0.059 0.000 1.120 114 R CA 1.020 57.153 56.100 0.055 0.000 0.967 114 R CB -0.155 30.166 30.300 0.034 0.000 0.862 114 R HN 0.359 nan 8.270 nan 0.000 0.436 115 R N -1.634 118.903 120.500 0.062 0.000 2.254 115 R HA 0.030 4.363 4.340 -0.011 0.000 0.195 115 R C 1.004 177.385 176.300 0.134 0.000 0.957 115 R CA 0.604 56.748 56.100 0.073 0.000 1.024 115 R CB 0.190 30.517 30.300 0.046 0.000 0.952 115 R HN 0.215 nan 8.270 nan 0.000 0.484 116 Y N -0.672 119.590 120.300 -0.063 0.000 2.891 116 Y HA 0.137 4.680 4.550 -0.011 0.000 0.228 116 Y C 1.465 177.379 175.900 0.023 0.000 1.000 116 Y CA 0.093 58.134 58.100 -0.098 0.000 1.491 116 Y CB -0.352 37.918 38.460 -0.316 0.000 1.394 116 Y HN -0.248 nan 8.280 nan 0.000 0.477 117 F N 1.068 120.965 119.950 -0.089 0.000 2.126 117 F HA -0.124 4.396 4.527 -0.011 0.000 0.299 117 F C 2.548 178.355 175.800 0.012 0.000 1.096 117 F CA 1.613 59.498 58.000 -0.192 0.000 1.255 117 F CB -1.304 37.566 39.000 -0.217 0.000 0.997 117 F HN 0.211 nan 8.300 nan 0.000 0.479 118 A N -1.145 121.793 122.820 0.196 0.000 2.167 118 A HA -0.032 4.282 4.320 -0.011 0.000 0.214 118 A C 2.059 179.749 177.584 0.176 0.000 1.151 118 A CA 0.970 53.073 52.037 0.110 0.000 0.735 118 A CB -0.226 18.797 19.000 0.038 0.000 0.802 118 A HN 0.127 nan 8.150 nan 0.000 0.467 119 K N -0.658 119.840 120.400 0.164 0.000 2.436 119 K HA 0.177 4.491 4.320 -0.011 0.000 0.198 119 K C 0.695 177.349 176.600 0.091 0.000 1.174 119 K CA 0.230 56.598 56.287 0.135 0.000 0.951 119 K CB -0.093 32.463 32.500 0.093 0.000 1.040 119 K HN 0.284 nan 8.250 nan 0.000 0.536 120 S N 1.561 117.290 115.700 0.048 0.000 2.576 120 S HA 0.055 4.518 4.470 -0.011 0.000 0.276 120 S C 1.007 175.549 174.600 -0.098 0.000 1.339 120 S CA -0.178 57.995 58.200 -0.046 0.000 1.039 120 S CB 0.870 63.952 63.200 -0.197 0.000 0.902 120 S HN 0.051 nan 8.310 nan 0.000 0.516 121 E N 3.204 123.313 120.200 -0.151 0.000 2.299 121 E HA -0.014 4.330 4.350 -0.011 0.000 0.193 121 E C 1.603 178.056 176.600 -0.246 0.000 0.998 121 E CA 0.607 56.883 56.400 -0.206 0.000 0.851 121 E CB -0.019 29.594 29.700 -0.145 0.000 0.795 121 E HN 0.667 nan 8.360 nan 0.000 0.492 122 K N 0.200 120.403 120.400 -0.328 0.000 2.152 122 K HA -0.150 4.163 4.320 -0.011 0.000 0.206 122 K C 1.272 177.529 176.600 -0.570 0.000 1.048 122 K CA 1.141 57.134 56.287 -0.491 0.000 0.933 122 K CB -0.167 31.912 32.500 -0.702 0.000 0.721 122 K HN 0.195 nan 8.250 nan 0.000 0.447 123 Y N 0.810 121.077 120.300 -0.054 0.000 2.468 123 Y HA 0.131 4.674 4.550 -0.011 0.000 0.268 123 Y C 1.387 177.292 175.900 0.008 0.000 1.177 123 Y CA -0.034 58.065 58.100 -0.002 0.000 1.265 123 Y CB 0.145 38.635 38.460 0.050 0.000 1.103 123 Y HN -0.091 nan 8.280 nan 0.000 0.522 124 K N -0.199 120.189 120.400 -0.019 0.000 2.365 124 K HA 0.048 4.361 4.320 -0.011 0.000 0.199 124 K C 1.401 178.016 176.600 0.024 0.000 1.045 124 K CA 0.888 57.155 56.287 -0.034 0.000 0.962 124 K CB 0.015 32.385 32.500 -0.217 0.000 0.759 124 K HN 0.275 nan 8.250 nan 0.000 0.469 125 G N 1.196 110.002 108.800 0.010 0.000 4.486 125 G HA2 0.339 4.292 3.960 -0.011 0.000 0.306 125 G HA3 0.339 4.292 3.960 -0.011 0.000 0.306 125 G C -0.776 174.164 174.900 0.068 0.000 1.331 125 G CA -0.210 44.905 45.100 0.026 0.000 1.113 125 G HN -0.052 nan 8.290 nan 0.000 0.594 126 V N 0.522 120.504 119.914 0.113 0.000 2.610 126 V HA 0.229 4.343 4.120 -0.011 0.000 0.288 126 V C -0.328 175.859 176.094 0.155 0.000 1.055 126 V CA -1.162 61.231 62.300 0.154 0.000 0.902 126 V CB 1.529 33.483 31.823 0.218 0.000 1.030 126 V HN 0.440 nan 8.190 nan 0.000 0.448 127 E N 3.458 123.750 120.200 0.152 0.000 2.390 127 E HA 0.275 4.618 4.350 -0.011 0.000 0.261 127 E C 0.991 177.704 176.600 0.190 0.000 1.076 127 E CA -0.327 56.162 56.400 0.149 0.000 0.905 127 E CB 1.796 31.586 29.700 0.149 0.000 0.984 127 E HN 0.803 nan 8.360 nan 0.000 0.427 128 I N -1.181 119.492 120.570 0.172 0.000 3.684 128 I HA -0.018 4.145 4.170 -0.011 0.000 0.304 128 I C 1.775 178.036 176.117 0.239 0.000 1.278 128 I CA 0.195 61.650 61.300 0.258 0.000 1.272 128 I CB -0.032 38.074 38.000 0.177 0.000 1.029 128 I HN 0.450 nan 8.210 nan 0.000 0.458 129 E N 3.181 123.461 120.200 0.134 0.000 2.108 129 E HA -0.211 4.132 4.350 -0.011 0.000 0.203 129 E C -0.499 175.991 176.600 -0.183 0.000 1.022 129 E CA 2.316 58.764 56.400 0.080 0.000 0.823 129 E CB -1.213 28.483 29.700 -0.007 0.000 0.744 129 E HN 0.430 nan 8.360 nan 0.000 0.456 130 P HA -0.031 nan 4.420 nan 0.000 0.236 130 P C 0.317 177.172 177.300 -0.742 0.000 1.177 130 P CA 0.944 63.653 63.100 -0.651 0.000 0.773 130 P CB -0.172 31.014 31.700 -0.856 0.000 0.878 131 Y N -2.302 117.938 120.300 -0.100 0.000 2.498 131 Y HA 0.170 4.714 4.550 -0.011 0.000 0.259 131 Y C 1.126 176.991 175.900 -0.060 0.000 1.086 131 Y CA -1.078 56.974 58.100 -0.080 0.000 1.287 131 Y CB -1.114 37.316 38.460 -0.049 0.000 1.146 131 Y HN -0.087 nan 8.280 nan 0.000 0.523 132 Y N 0.310 120.639 120.300 0.048 0.000 2.397 132 Y HA 0.361 4.904 4.550 -0.011 0.000 0.335 132 Y C 0.201 176.088 175.900 -0.021 0.000 1.213 132 Y CA -1.791 56.318 58.100 0.014 0.000 1.391 132 Y CB 0.504 38.954 38.460 -0.018 0.000 1.293 132 Y HN -0.084 nan 8.280 nan 0.000 0.557 133 Q N 2.942 122.845 119.800 0.171 0.000 2.313 133 Q HA 0.113 4.447 4.340 -0.011 0.000 0.266 133 Q C 0.314 176.343 176.000 0.047 0.000 0.989 133 Q CA -0.032 55.806 55.803 0.059 0.000 0.890 133 Q CB 1.264 30.073 28.738 0.118 0.000 1.200 133 Q HN 0.809 nan 8.270 nan 0.000 0.396 134 R N 1.342 121.692 120.500 -0.248 0.000 2.276 134 R HA 0.060 4.394 4.340 -0.011 0.000 0.196 134 R C -0.277 175.812 176.300 -0.350 0.000 0.961 134 R CA 0.550 56.447 56.100 -0.338 0.000 1.024 134 R CB 0.377 30.295 30.300 -0.638 0.000 0.940 134 R HN 0.416 nan 8.270 nan 0.000 0.480 135 Y N -0.994 119.339 120.300 0.054 0.000 2.331 135 Y HA 0.529 5.072 4.550 -0.011 0.000 0.338 135 Y C -0.294 175.636 175.900 0.050 0.000 0.976 135 Y CA -1.555 56.571 58.100 0.043 0.000 1.137 135 Y CB 1.621 40.098 38.460 0.028 0.000 1.172 135 Y HN -0.361 nan 8.280 nan 0.000 0.478 136 V N 2.784 122.809 119.914 0.185 0.000 2.733 136 V HA 0.545 4.659 4.120 -0.011 0.000 0.306 136 V C -0.709 175.440 176.094 0.092 0.000 1.084 136 V CA -0.558 61.813 62.300 0.118 0.000 0.905 136 V CB 2.166 34.039 31.823 0.085 0.000 1.010 136 V HN 0.758 nan 8.190 nan 0.000 0.424 137 S N 7.300 123.043 115.700 0.071 0.000 2.499 137 S HA 0.649 5.112 4.470 -0.011 0.000 0.275 137 S C -0.107 174.522 174.600 0.049 0.000 1.257 137 S CA -0.230 58.002 58.200 0.054 0.000 1.050 137 S CB 0.393 63.618 63.200 0.041 0.000 0.937 137 S HN 0.808 nan 8.310 nan 0.000 0.490 138 I N 0.131 120.732 120.570 0.052 0.000 3.239 138 I HA 0.927 5.090 4.170 -0.011 0.000 0.314 138 I C -1.080 175.075 176.117 0.064 0.000 1.126 138 I CA -1.166 60.166 61.300 0.053 0.000 0.973 138 I CB 1.977 40.012 38.000 0.058 0.000 1.252 138 I HN 0.393 nan 8.210 nan 0.000 0.463 139 V N 1.750 121.710 119.914 0.076 0.000 2.851 139 V HA 0.382 4.495 4.120 -0.011 0.000 0.307 139 V C -1.692 174.496 176.094 0.157 0.000 1.129 139 V CA -0.250 62.111 62.300 0.102 0.000 0.932 139 V CB 2.037 33.894 31.823 0.056 0.000 1.024 139 V HN 0.858 nan 8.190 nan 0.000 0.426 140 W N 5.175 126.474 121.300 -0.001 0.000 2.216 140 W HA 0.320 4.974 4.660 -0.011 0.000 0.326 140 W C 1.551 178.068 176.519 -0.004 0.000 1.319 140 W CA 0.262 57.605 57.345 -0.002 0.000 1.213 140 W CB 0.975 30.434 29.460 -0.001 0.000 1.171 140 W HN 0.902 nan 8.180 nan 0.000 0.557 141 E N 2.460 122.392 120.200 -0.447 0.000 2.267 141 E HA -0.149 4.195 4.350 -0.011 0.000 0.197 141 E C 1.586 177.696 176.600 -0.817 0.000 0.998 141 E CA 1.410 57.502 56.400 -0.512 0.000 0.830 141 E CB -0.440 29.059 29.700 -0.335 0.000 0.751 141 E HN 0.664 nan 8.360 nan 0.000 0.491 142 G N 0.838 108.582 108.800 -1.761 0.000 2.985 142 G HA2 -0.032 3.921 3.960 -0.011 0.000 0.209 142 G HA3 -0.032 3.921 3.960 -0.011 0.000 0.209 142 G C 0.320 174.786 174.900 -0.723 0.000 1.165 142 G CA -0.037 44.138 45.100 -1.542 0.000 0.776 142 G HN 0.133 nan 8.290 nan 0.000 0.541 143 T N 3.108 117.424 114.554 -0.397 0.000 2.834 143 T HA 0.295 4.638 4.350 -0.011 0.000 0.298 143 T C -2.325 172.324 174.700 -0.085 0.000 0.966 143 T CA -0.706 61.350 62.100 -0.073 0.000 1.141 143 T CB 1.590 70.478 68.868 0.033 0.000 0.905 143 T HN -0.048 nan 8.240 nan 0.000 0.535 144 P HA 0.045 nan 4.420 nan 0.000 0.266 144 P C 0.984 178.267 177.300 -0.029 0.000 1.195 144 P CA -0.414 62.665 63.100 -0.035 0.000 0.768 144 P CB 0.459 32.154 31.700 -0.008 0.000 0.838 145 L N 4.792 125.995 121.223 -0.034 0.000 2.051 145 L HA -0.255 4.078 4.340 -0.011 0.000 0.214 145 L C 1.899 178.760 176.870 -0.015 0.000 1.076 145 L CA 2.090 56.914 54.840 -0.028 0.000 0.758 145 L CB -0.796 41.247 42.059 -0.028 0.000 0.890 145 L HN 0.310 nan 8.230 nan 0.000 0.433 146 K N -0.999 119.396 120.400 -0.009 0.000 2.057 146 K HA -0.134 4.180 4.320 -0.011 0.000 0.207 146 K C 2.038 178.639 176.600 0.002 0.000 1.049 146 K CA 1.374 57.660 56.287 -0.003 0.000 0.931 146 K CB -0.385 32.114 32.500 -0.001 0.000 0.714 146 K HN 0.500 nan 8.250 nan 0.000 0.440 147 A N 1.305 124.129 122.820 0.007 0.000 1.969 147 A HA -0.033 4.280 4.320 -0.011 0.000 0.218 147 A C 2.320 179.913 177.584 0.016 0.000 1.169 147 A CA 1.576 53.623 52.037 0.016 0.000 0.635 147 A CB -0.488 18.529 19.000 0.029 0.000 0.810 147 A HN 0.321 nan 8.150 nan 0.000 0.445 148 A N -0.209 122.616 122.820 0.008 0.000 1.930 148 A HA 0.023 4.336 4.320 -0.011 0.000 0.217 148 A C 2.115 179.700 177.584 0.003 0.000 1.175 148 A CA 1.323 53.364 52.037 0.006 0.000 0.627 148 A CB -0.512 18.482 19.000 -0.010 0.000 0.815 148 A HN 0.459 nan 8.150 nan 0.000 0.443 149 L N -0.968 120.255 121.223 -0.001 0.000 2.093 149 L HA -0.159 4.175 4.340 -0.011 0.000 0.208 149 L C 2.568 179.438 176.870 0.001 0.000 1.085 149 L CA 1.665 56.504 54.840 -0.002 0.000 0.755 149 L CB -0.341 41.715 42.059 -0.005 0.000 0.904 149 L HN 0.335 nan 8.230 nan 0.000 0.435 150 K N 0.780 121.182 120.400 0.005 0.000 2.057 150 K HA -0.135 4.179 4.320 -0.011 0.000 0.207 150 K C 2.021 178.625 176.600 0.008 0.000 1.049 150 K CA 1.585 57.875 56.287 0.006 0.000 0.931 150 K CB -0.287 32.218 32.500 0.009 0.000 0.714 150 K HN 0.219 nan 8.250 nan 0.000 0.440 151 A N 0.432 123.259 122.820 0.012 0.000 1.898 151 A HA -0.091 4.222 4.320 -0.011 0.000 0.216 151 A C 2.087 179.677 177.584 0.010 0.000 1.181 151 A CA 1.486 53.532 52.037 0.015 0.000 0.620 151 A CB -0.695 18.319 19.000 0.023 0.000 0.819 151 A HN 0.357 nan 8.150 nan 0.000 0.442 152 L N -0.651 120.576 121.223 0.006 0.000 2.046 152 L HA -0.115 4.218 4.340 -0.011 0.000 0.208 152 L C 2.211 179.080 176.870 -0.002 0.000 1.077 152 L CA 1.973 56.814 54.840 0.002 0.000 0.747 152 L CB -0.616 41.441 42.059 -0.002 0.000 0.896 152 L HN 0.360 nan 8.230 nan 0.000 0.432 153 L N -0.773 120.449 121.223 -0.002 0.000 2.131 153 L HA -0.130 4.204 4.340 -0.011 0.000 0.210 153 L C 1.786 178.654 176.870 -0.003 0.000 1.092 153 L CA 1.765 56.603 54.840 -0.004 0.000 0.759 153 L CB -0.448 41.610 42.059 -0.002 0.000 0.903 153 L HN 0.296 nan 8.230 nan 0.000 0.435 154 L N -1.048 120.175 121.223 0.000 0.000 2.653 154 L HA 0.197 4.531 4.340 -0.011 0.000 0.231 154 L C 0.800 177.671 176.870 0.003 0.000 1.153 154 L CA -0.155 54.686 54.840 0.001 0.000 0.933 154 L CB -0.252 41.809 42.059 0.003 0.000 1.175 154 L HN 0.143 nan 8.230 nan 0.000 0.473 155 S N 0.418 116.119 115.700 0.002 0.000 2.565 155 S HA 0.196 4.659 4.470 -0.011 0.000 0.290 155 S C 0.893 175.491 174.600 -0.005 0.000 1.150 155 S CA -0.697 57.507 58.200 0.006 0.000 1.058 155 S CB 1.004 64.210 63.200 0.010 0.000 1.032 155 S HN 0.461 nan 8.310 nan 0.000 0.510 156 N N 1.989 120.690 118.700 0.002 0.000 2.383 156 N HA 0.120 4.853 4.740 -0.011 0.000 0.192 156 N C 0.004 175.499 175.510 -0.026 0.000 1.141 156 N CA -0.184 52.854 53.050 -0.019 0.000 0.851 156 N CB 0.292 38.779 38.487 0.000 0.000 0.976 156 N HN 0.236 nan 8.380 nan 0.000 0.465 157 S N -0.631 115.065 115.700 -0.006 0.000 2.607 157 S HA 0.418 4.882 4.470 -0.011 0.000 0.303 157 S C 0.720 175.313 174.600 -0.011 0.000 1.086 157 S CA -0.786 57.413 58.200 -0.002 0.000 0.995 157 S CB 0.928 64.140 63.200 0.020 0.000 1.084 157 S HN 0.140 nan 8.310 nan 0.000 0.507 158 M N 2.251 121.844 119.600 -0.011 0.000 2.562 158 M HA 0.191 4.664 4.480 -0.011 0.000 0.257 158 M C 0.555 176.851 176.300 -0.007 0.000 1.099 158 M CA 0.466 55.757 55.300 -0.014 0.000 1.099 158 M CB -0.163 32.429 32.600 -0.014 0.000 1.427 158 M HN 0.632 nan 8.290 nan 0.000 0.489 159 A N 0.605 123.424 122.820 -0.001 0.000 2.515 159 A HA 0.797 5.110 4.320 -0.011 0.000 0.296 159 A C -1.232 176.354 177.584 0.004 0.000 1.094 159 A CA -0.718 51.318 52.037 -0.001 0.000 0.718 159 A CB 1.385 20.383 19.000 -0.004 0.000 1.307 159 A HN 0.228 nan 8.150 nan 0.000 0.408 160 L N 1.941 123.165 121.223 0.002 0.000 2.298 160 L HA 0.407 4.740 4.340 -0.011 0.000 0.284 160 L C -2.471 174.403 176.870 0.007 0.000 1.013 160 L CA -1.939 52.907 54.840 0.010 0.000 0.824 160 L CB 2.023 44.089 42.059 0.011 0.000 1.221 160 L HN 0.408 nan 8.230 nan 0.000 0.418 161 P HA 0.099 nan 4.420 nan 0.000 0.271 161 P C -0.813 176.497 177.300 0.017 0.000 1.216 161 P CA -0.163 62.941 63.100 0.007 0.000 0.776 161 P CB 1.064 32.770 31.700 0.010 0.000 0.881 162 V N 3.916 123.837 119.914 0.011 0.000 2.483 162 V HA 0.480 4.594 4.120 -0.011 0.000 0.295 162 V C 0.454 176.575 176.094 0.045 0.000 1.035 162 V CA -0.555 61.758 62.300 0.022 0.000 0.896 162 V CB 1.744 33.560 31.823 -0.011 0.000 0.986 162 V HN 0.395 nan 8.190 nan 0.000 0.447 163 V N 0.691 120.665 119.914 0.099 0.000 3.046 163 V HA 0.815 4.929 4.120 -0.011 0.000 0.316 163 V C -0.439 175.806 176.094 0.251 0.000 1.104 163 V CA -0.862 61.518 62.300 0.134 0.000 1.006 163 V CB 1.991 33.887 31.823 0.123 0.000 1.058 163 V HN 0.851 nan 8.190 nan 0.000 0.440 164 D N 1.244 121.776 120.400 0.220 0.000 2.478 164 D HA 0.232 4.865 4.640 -0.011 0.000 0.274 164 D C 1.429 177.937 176.300 0.347 0.000 1.234 164 D CA 0.185 54.379 54.000 0.324 0.000 1.069 164 D CB 0.504 41.410 40.800 0.178 0.000 1.113 164 D HN 0.816 nan 8.370 nan 0.000 0.571 165 S N -1.573 114.311 115.700 0.306 0.000 2.469 165 S HA -0.173 4.291 4.470 -0.011 0.000 0.238 165 S C 1.022 175.547 174.600 -0.124 0.000 0.998 165 S CA 0.811 58.940 58.200 -0.118 0.000 0.957 165 S CB -0.588 62.580 63.200 -0.053 0.000 0.764 165 S HN 0.585 nan 8.310 nan 0.000 0.514 166 E N 0.282 120.473 120.200 -0.016 0.000 2.481 166 E HA 0.316 4.659 4.350 -0.011 0.000 0.198 166 E C 1.097 177.690 176.600 -0.010 0.000 1.027 166 E CA 0.172 56.557 56.400 -0.025 0.000 0.900 166 E CB 0.345 30.043 29.700 -0.003 0.000 0.993 166 E HN 0.672 nan 8.360 nan 0.000 0.482 167 G N 1.881 110.688 108.800 0.011 0.000 2.175 167 G HA2 -0.215 3.739 3.960 -0.011 0.000 0.244 167 G HA3 -0.215 3.739 3.960 -0.011 0.000 0.244 167 G C 0.048 174.968 174.900 0.034 0.000 0.982 167 G CA -0.332 44.782 45.100 0.023 0.000 0.641 167 G HN 0.161 nan 8.290 nan 0.000 0.527 168 N N 0.308 119.031 118.700 0.039 0.000 2.530 168 N HA 0.367 5.100 4.740 -0.011 0.000 0.273 168 N C 0.188 175.721 175.510 0.037 0.000 1.173 168 N CA -0.338 52.730 53.050 0.031 0.000 0.967 168 N CB 1.651 40.155 38.487 0.028 0.000 1.109 168 N HN 0.308 nan 8.380 nan 0.000 0.453 169 L N 2.935 124.170 121.223 0.019 0.000 2.418 169 L HA 0.034 4.368 4.340 -0.011 0.000 0.274 169 L C 0.866 177.742 176.870 0.009 0.000 1.135 169 L CA 0.259 55.107 54.840 0.013 0.000 0.870 169 L CB 0.528 42.584 42.059 -0.005 0.000 1.154 169 L HN 0.480 nan 8.230 nan 0.000 0.462 170 V N 2.046 121.967 119.914 0.012 0.000 3.451 170 V HA 0.814 4.928 4.120 -0.011 0.000 0.288 170 V C 0.505 176.590 176.094 -0.015 0.000 1.502 170 V CA 0.521 62.822 62.300 0.001 0.000 1.026 170 V CB -0.200 31.631 31.823 0.012 0.000 0.840 170 V HN 0.927 nan 8.190 nan 0.000 0.437 171 G N -0.284 108.506 108.800 -0.017 0.000 2.428 171 G HA2 0.662 4.615 3.960 -0.011 0.000 0.304 171 G HA3 0.662 4.615 3.960 -0.011 0.000 0.304 171 G C -2.092 172.792 174.900 -0.027 0.000 1.303 171 G CA -0.025 45.058 45.100 -0.029 0.000 0.825 171 G HN 0.506 nan 8.290 nan 0.000 0.484 172 I N -1.046 119.505 120.570 -0.032 0.000 2.908 172 I HA 0.728 4.891 4.170 -0.011 0.000 0.300 172 I C -1.664 174.437 176.117 -0.027 0.000 1.385 172 I CA -1.018 60.266 61.300 -0.027 0.000 1.004 172 I CB 2.228 40.208 38.000 -0.033 0.000 1.309 172 I HN 0.786 nan 8.210 nan 0.000 0.449 173 V N 5.854 125.756 119.914 -0.021 0.000 2.932 173 V HA 0.695 4.808 4.120 -0.011 0.000 0.307 173 V C -1.896 174.189 176.094 -0.015 0.000 1.147 173 V CA -0.071 62.217 62.300 -0.021 0.000 0.951 173 V CB 2.169 33.977 31.823 -0.025 0.000 1.031 173 V HN 0.938 nan 8.190 nan 0.000 0.426 174 D N 2.291 122.682 120.400 -0.015 0.000 2.636 174 D HA 0.281 4.914 4.640 -0.011 0.000 0.275 174 D C 0.669 176.962 176.300 -0.013 0.000 1.130 174 D CA -0.029 53.964 54.000 -0.012 0.000 1.031 174 D CB 1.395 42.190 40.800 -0.010 0.000 1.451 174 D HN 0.534 nan 8.370 nan 0.000 0.505 175 E N -0.792 119.401 120.200 -0.012 0.000 2.097 175 E HA -0.250 4.093 4.350 -0.011 0.000 0.196 175 E C 1.561 178.154 176.600 -0.012 0.000 1.000 175 E CA 2.394 58.787 56.400 -0.012 0.000 0.804 175 E CB -0.197 29.495 29.700 -0.013 0.000 0.740 175 E HN 0.613 nan 8.360 nan 0.000 0.454 176 T N -1.194 113.354 114.554 -0.010 0.000 2.929 176 T HA -0.144 4.200 4.350 -0.011 0.000 0.271 176 T C 1.272 175.966 174.700 -0.010 0.000 1.085 176 T CA 1.320 63.414 62.100 -0.009 0.000 1.125 176 T CB -0.237 68.628 68.868 -0.006 0.000 0.874 176 T HN 0.082 nan 8.240 nan 0.000 0.494 177 D N 1.134 121.527 120.400 -0.012 0.000 2.310 177 D HA 0.080 4.713 4.640 -0.011 0.000 0.212 177 D C 1.970 178.260 176.300 -0.016 0.000 0.965 177 D CA 0.369 54.360 54.000 -0.015 0.000 0.879 177 D CB -0.193 40.595 40.800 -0.019 0.000 0.921 177 D HN 0.425 nan 8.370 nan 0.000 0.510 178 L N -0.017 121.197 121.223 -0.015 0.000 2.191 178 L HA -0.164 4.169 4.340 -0.011 0.000 0.212 178 L C 1.778 178.640 176.870 -0.013 0.000 1.103 178 L CA 0.407 55.238 54.840 -0.015 0.000 0.769 178 L CB -0.170 41.881 42.059 -0.013 0.000 0.908 178 L HN 0.038 nan 8.230 nan 0.000 0.438 179 L N -0.706 120.510 121.223 -0.011 0.000 2.622 179 L HA -0.082 4.251 4.340 -0.011 0.000 0.233 179 L C 2.237 179.101 176.870 -0.010 0.000 1.156 179 L CA 1.223 56.058 54.840 -0.009 0.000 0.866 179 L CB -0.675 41.380 42.059 -0.007 0.000 0.980 179 L HN 0.091 nan 8.230 nan 0.000 0.448 180 R N -0.997 119.496 120.500 -0.013 0.000 2.299 180 R HA 0.016 4.349 4.340 -0.011 0.000 0.197 180 R C 0.319 176.609 176.300 -0.015 0.000 0.971 180 R CA 0.012 56.104 56.100 -0.014 0.000 1.030 180 R CB 0.012 30.302 30.300 -0.016 0.000 0.932 180 R HN 0.192 nan 8.270 nan 0.000 0.477 181 D N 0.656 121.047 120.400 -0.015 0.000 2.365 181 D HA -0.008 4.626 4.640 -0.011 0.000 0.237 181 D C 0.847 177.139 176.300 -0.013 0.000 1.190 181 D CA 0.019 54.010 54.000 -0.016 0.000 0.867 181 D CB 1.181 41.971 40.800 -0.017 0.000 1.050 181 D HN 0.086 nan 8.370 nan 0.000 0.491 182 S N 3.363 119.056 115.700 -0.012 0.000 2.420 182 S HA -0.190 4.274 4.470 -0.011 0.000 0.237 182 S C 1.182 175.776 174.600 -0.009 0.000 1.023 182 S CA 0.689 58.883 58.200 -0.010 0.000 0.991 182 S CB -0.011 63.183 63.200 -0.010 0.000 0.792 182 S HN 0.472 nan 8.310 nan 0.000 0.488 183 E N 1.539 121.732 120.200 -0.010 0.000 2.533 183 E HA 0.053 4.396 4.350 -0.011 0.000 0.201 183 E C 1.594 178.189 176.600 -0.008 0.000 1.097 183 E CA 0.389 56.784 56.400 -0.009 0.000 0.887 183 E CB -0.489 29.205 29.700 -0.010 0.000 0.855 183 E HN 0.951 nan 8.360 nan 0.000 0.540 184 I N -3.214 117.352 120.570 -0.008 0.000 3.728 184 I HA 0.030 4.194 4.170 -0.011 0.000 0.307 184 I C 0.662 176.776 176.117 -0.005 0.000 1.276 184 I CA -0.004 61.293 61.300 -0.006 0.000 1.285 184 I CB 0.296 38.292 38.000 -0.007 0.000 1.038 184 I HN -0.299 nan 8.210 nan 0.000 0.445 185 V N 4.674 124.585 119.914 -0.005 0.000 2.266 185 V HA 0.293 4.407 4.120 -0.011 0.000 0.240 185 V C 0.341 176.433 176.094 -0.003 0.000 1.225 185 V CA 0.394 62.691 62.300 -0.004 0.000 1.237 185 V CB -1.622 30.199 31.823 -0.004 0.000 1.343 185 V HN 0.512 nan 8.190 nan 0.000 0.496 220 N N 1.276 119.967 118.700 -0.014 0.000 2.733 220 N HA 0.153 4.887 4.740 -0.011 0.000 0.271 220 N C -0.199 175.296 175.510 -0.024 0.000 1.720 220 N CA -0.294 52.746 53.050 -0.016 0.000 0.803 220 N CB 0.714 39.195 38.487 -0.010 0.000 1.208 220 N HN -0.113 nan 8.380 nan 0.000 0.498 221 K N 0.591 120.972 120.400 -0.032 0.000 2.120 221 K HA 0.405 4.719 4.320 -0.011 0.000 0.245 221 K C -2.371 174.191 176.600 -0.065 0.000 1.024 221 K CA -1.771 54.489 56.287 -0.045 0.000 0.906 221 K CB -0.151 32.322 32.500 -0.043 0.000 1.051 221 K HN 0.283 nan 8.250 nan 0.000 0.491 222 P HA -0.042 nan 4.420 nan 0.000 0.266 222 P C 0.942 178.165 177.300 -0.128 0.000 1.195 222 P CA 0.033 63.047 63.100 -0.144 0.000 0.768 222 P CB 0.534 32.115 31.700 -0.197 0.000 0.838 223 V N 3.675 123.508 119.914 -0.135 0.000 2.867 223 V HA -0.258 3.855 4.120 -0.011 0.000 0.260 223 V C 1.925 177.953 176.094 -0.110 0.000 1.099 223 V CA 2.473 64.711 62.300 -0.103 0.000 1.122 223 V CB -1.275 30.495 31.823 -0.088 0.000 0.708 223 V HN 0.663 nan 8.190 nan 0.000 0.490 224 A N -0.583 122.146 122.820 -0.153 0.000 2.024 224 A HA -0.252 4.062 4.320 -0.011 0.000 0.220 224 A C 2.022 179.550 177.584 -0.093 0.000 1.164 224 A CA 1.892 53.847 52.037 -0.135 0.000 0.643 224 A CB -0.499 18.396 19.000 -0.176 0.000 0.806 224 A HN 0.701 nan 8.150 nan 0.000 0.451 225 E N -0.777 119.371 120.200 -0.086 0.000 2.409 225 E HA -0.069 4.275 4.350 -0.011 0.000 0.198 225 E C 1.377 177.947 176.600 -0.049 0.000 1.024 225 E CA 1.184 57.546 56.400 -0.063 0.000 0.861 225 E CB -0.166 29.500 29.700 -0.058 0.000 0.788 225 E HN 0.963 nan 8.360 nan 0.000 0.521 226 I N -2.611 117.929 120.570 -0.051 0.000 4.338 226 I HA 0.211 4.375 4.170 -0.011 0.000 0.329 226 I C 0.579 176.673 176.117 -0.038 0.000 1.378 226 I CA -0.570 60.706 61.300 -0.039 0.000 1.170 226 I CB 0.218 38.198 38.000 -0.034 0.000 1.206 226 I HN -0.127 nan 8.210 nan 0.000 0.432 227 M N 1.172 120.744 119.600 -0.046 0.000 2.228 227 M HA 0.430 4.903 4.480 -0.011 0.000 0.326 227 M C -0.396 175.881 176.300 -0.038 0.000 1.122 227 M CA 0.435 55.709 55.300 -0.043 0.000 1.161 227 M CB 0.556 33.126 32.600 -0.051 0.000 1.437 227 M HN -0.052 nan 8.290 nan 0.000 0.465 228 T N 2.381 116.912 114.554 -0.037 0.000 2.749 228 T HA 0.319 4.663 4.350 -0.011 0.000 0.295 228 T C 0.966 175.640 174.700 -0.043 0.000 0.936 228 T CA -0.492 61.584 62.100 -0.039 0.000 1.060 228 T CB 0.815 69.658 68.868 -0.042 0.000 0.904 228 T HN 0.685 nan 8.240 nan 0.000 0.500 229 R N 1.469 121.945 120.500 -0.041 0.000 2.127 229 R HA 0.035 4.369 4.340 -0.011 0.000 0.217 229 R C 0.382 176.655 176.300 -0.046 0.000 1.074 229 R CA 0.379 56.455 56.100 -0.039 0.000 0.991 229 R CB 0.179 30.459 30.300 -0.033 0.000 0.895 229 R HN 0.462 nan 8.270 nan 0.000 0.450 230 D N 1.203 121.570 120.400 -0.056 0.000 2.441 230 D HA 0.093 4.726 4.640 -0.011 0.000 0.221 230 D C -0.885 175.352 176.300 -0.104 0.000 1.156 230 D CA -0.173 53.784 54.000 -0.072 0.000 0.896 230 D CB 0.780 41.537 40.800 -0.071 0.000 1.028 230 D HN -0.236 nan 8.370 nan 0.000 0.509 231 V N 4.956 124.814 119.914 -0.094 0.000 2.461 231 V HA 0.218 4.331 4.120 -0.011 0.000 0.275 231 V C 0.594 176.603 176.094 -0.141 0.000 1.047 231 V CA -0.847 61.388 62.300 -0.108 0.000 0.955 231 V CB 1.211 32.990 31.823 -0.073 0.000 0.988 231 V HN 0.411 nan 8.190 nan 0.000 0.471 232 I N 6.449 126.903 120.570 -0.194 0.000 2.337 232 I HA 0.290 4.453 4.170 -0.011 0.000 0.291 232 I C 0.280 176.324 176.117 -0.122 0.000 1.046 232 I CA 0.289 61.457 61.300 -0.220 0.000 1.324 232 I CB 0.971 38.748 38.000 -0.372 0.000 1.409 232 I HN 0.550 nan 8.210 nan 0.000 0.494 233 V N 3.802 123.662 119.914 -0.090 0.000 3.096 233 V HA 1.046 5.159 4.120 -0.011 0.000 0.319 233 V C -0.085 175.973 176.094 -0.061 0.000 1.103 233 V CA -0.711 61.546 62.300 -0.072 0.000 1.016 233 V CB 1.733 33.514 31.823 -0.070 0.000 1.090 233 V HN 0.793 nan 8.190 nan 0.000 0.449 234 A N 1.190 123.962 122.820 -0.080 0.000 2.437 234 A HA 1.023 5.336 4.320 -0.011 0.000 0.292 234 A C -0.072 177.436 177.584 -0.126 0.000 1.173 234 A CA -0.098 51.889 52.037 -0.084 0.000 0.785 234 A CB 1.847 20.795 19.000 -0.087 0.000 1.351 234 A HN 1.888 nan 8.150 nan 0.000 0.431 235 T N -2.960 111.521 114.554 -0.122 0.000 2.887 235 T HA 0.647 4.991 4.350 -0.011 0.000 0.292 235 T C -2.578 171.997 174.700 -0.208 0.000 1.087 235 T CA -1.611 60.392 62.100 -0.160 0.000 1.009 235 T CB 1.490 70.321 68.868 -0.062 0.000 1.203 235 T HN 0.165 nan 8.240 nan 0.000 0.518 236 P HA -0.055 nan 4.420 nan 0.000 0.219 236 P C 1.076 178.260 177.300 -0.194 0.000 1.146 236 P CA 1.037 63.987 63.100 -0.250 0.000 0.808 236 P CB -0.045 31.490 31.700 -0.276 0.000 0.779 237 H N -2.486 116.592 119.070 0.013 0.000 2.548 237 H HA 0.192 4.741 4.556 -0.011 0.000 0.265 237 H C 1.086 176.430 175.328 0.026 0.000 0.969 237 H CA 0.038 56.101 56.048 0.025 0.000 1.155 237 H CB -0.451 29.320 29.762 0.015 0.000 1.394 237 H HN 0.248 nan 8.280 nan 0.000 0.570 238 M N 2.293 121.949 119.600 0.094 0.000 2.245 238 M HA 0.017 4.491 4.480 -0.011 0.000 0.344 238 M C 0.494 176.839 176.300 0.075 0.000 1.170 238 M CA -0.007 55.334 55.300 0.067 0.000 1.135 238 M CB 0.629 33.242 32.600 0.021 0.000 1.574 238 M HN 0.146 nan 8.290 nan 0.000 0.452 239 T N 1.228 115.831 114.554 0.081 0.000 2.882 239 T HA 0.228 4.571 4.350 -0.011 0.000 0.287 239 T C 1.077 175.812 174.700 0.059 0.000 1.014 239 T CA -1.101 61.056 62.100 0.095 0.000 1.049 239 T CB 1.015 69.960 68.868 0.129 0.000 1.001 239 T HN 0.553 nan 8.240 nan 0.000 0.525 240 V N 1.369 121.305 119.914 0.037 0.000 2.392 240 V HA -0.169 3.944 4.120 -0.011 0.000 0.249 240 V C 2.475 178.547 176.094 -0.036 0.000 1.059 240 V CA 2.433 64.667 62.300 -0.110 0.000 1.051 240 V CB -1.395 30.263 31.823 -0.275 0.000 0.658 240 V HN 1.094 nan 8.190 nan 0.000 0.455 241 H N 0.693 119.772 119.070 0.015 0.000 2.293 241 H HA -0.213 4.337 4.556 -0.011 0.000 0.300 241 H C 2.355 177.701 175.328 0.029 0.000 1.082 241 H CA 2.414 58.494 56.048 0.053 0.000 1.308 241 H CB -0.121 29.685 29.762 0.074 0.000 1.375 241 H HN 0.540 nan 8.280 nan 0.000 0.495 242 E N -0.419 119.749 120.200 -0.053 0.000 2.110 242 E HA -0.131 4.212 4.350 -0.011 0.000 0.193 242 E C 2.265 178.814 176.600 -0.084 0.000 0.988 242 E CA 1.297 57.630 56.400 -0.111 0.000 0.804 242 E CB 0.001 29.703 29.700 0.002 0.000 0.745 242 E HN 0.363 nan 8.360 nan 0.000 0.458 243 V N 1.167 121.050 119.914 -0.052 0.000 2.343 243 V HA -0.270 3.843 4.120 -0.011 0.000 0.247 243 V C 2.449 178.516 176.094 -0.044 0.000 1.051 243 V CA 1.846 64.122 62.300 -0.041 0.000 1.036 243 V CB -0.760 31.032 31.823 -0.051 0.000 0.654 243 V HN 0.463 nan 8.190 nan 0.000 0.451 244 A N -0.365 122.414 122.820 -0.069 0.000 1.933 244 A HA -0.122 4.191 4.320 -0.011 0.000 0.218 244 A C 2.187 179.743 177.584 -0.047 0.000 1.175 244 A CA 1.395 53.418 52.037 -0.024 0.000 0.628 244 A CB -0.465 18.561 19.000 0.042 0.000 0.814 244 A HN 0.396 nan 8.150 nan 0.000 0.444 245 L N -0.254 120.886 121.223 -0.139 0.000 2.042 245 L HA -0.189 4.144 4.340 -0.011 0.000 0.210 245 L C 2.376 179.198 176.870 -0.081 0.000 1.076 245 L CA 2.121 56.869 54.840 -0.153 0.000 0.749 245 L CB -1.095 40.808 42.059 -0.261 0.000 0.893 245 L HN 0.486 nan 8.230 nan 0.000 0.432 246 K N -0.823 119.567 120.400 -0.016 0.000 2.057 246 K HA -0.121 4.192 4.320 -0.011 0.000 0.206 246 K C 2.126 178.817 176.600 0.152 0.000 1.050 246 K CA 1.053 57.409 56.287 0.115 0.000 0.935 246 K CB -0.086 32.519 32.500 0.175 0.000 0.715 246 K HN 0.242 nan 8.250 nan 0.000 0.439 247 M N 0.462 120.110 119.600 0.081 0.000 2.117 247 M HA -0.170 4.303 4.480 -0.011 0.000 0.262 247 M C 2.443 178.775 176.300 0.054 0.000 1.065 247 M CA 1.673 57.021 55.300 0.079 0.000 1.114 247 M CB -0.362 32.270 32.600 0.053 0.000 1.361 247 M HN 0.219 nan 8.290 nan 0.000 0.408 248 A N 0.322 123.149 122.820 0.012 0.000 1.872 248 A HA -0.178 4.135 4.320 -0.011 0.000 0.214 248 A C 2.140 179.687 177.584 -0.063 0.000 1.187 248 A CA 1.830 53.859 52.037 -0.013 0.000 0.614 248 A CB -0.626 18.362 19.000 -0.019 0.000 0.826 248 A HN 0.445 nan 8.150 nan 0.000 0.442 249 K N -1.600 118.712 120.400 -0.146 0.000 2.063 249 K HA -0.184 4.130 4.320 -0.011 0.000 0.208 249 K C 1.272 177.642 176.600 -0.382 0.000 1.048 249 K CA 1.890 57.978 56.287 -0.331 0.000 0.928 249 K CB -0.286 31.878 32.500 -0.559 0.000 0.713 249 K HN 0.546 nan 8.250 nan 0.000 0.442 250 Y N 0.349 120.643 120.300 -0.010 0.000 2.457 250 Y HA 0.244 4.787 4.550 -0.011 0.000 0.263 250 Y C 0.409 176.305 175.900 -0.006 0.000 1.164 250 Y CA -0.006 58.089 58.100 -0.009 0.000 1.274 250 Y CB 0.585 39.038 38.460 -0.011 0.000 1.097 250 Y HN -0.073 nan 8.280 nan 0.000 0.523 251 S N 1.116 116.874 115.700 0.095 0.000 3.706 251 S HA -0.178 4.285 4.470 -0.011 0.000 0.363 251 S C -0.129 174.514 174.600 0.071 0.000 0.999 251 S CA 0.814 59.052 58.200 0.062 0.000 1.143 251 S CB -2.386 60.838 63.200 0.041 0.000 0.902 251 S HN 0.561 nan 8.310 nan 0.000 0.476 252 I N -2.923 117.699 120.570 0.087 0.000 2.646 252 I HA 0.672 4.835 4.170 -0.011 0.000 0.299 252 I C 0.628 176.776 176.117 0.052 0.000 1.036 252 I CA -1.144 60.194 61.300 0.063 0.000 1.074 252 I CB 1.834 39.872 38.000 0.062 0.000 1.258 252 I HN -0.156 nan 8.210 nan 0.000 0.430 253 E N 2.424 122.647 120.200 0.038 0.000 2.474 253 E HA 0.067 4.410 4.350 -0.011 0.000 0.195 253 E C -0.382 176.244 176.600 0.043 0.000 1.039 253 E CA 0.134 56.560 56.400 0.043 0.000 0.881 253 E CB 0.198 29.919 29.700 0.035 0.000 0.970 253 E HN 0.624 nan 8.360 nan 0.000 0.486 254 Q N 0.077 119.896 119.800 0.032 0.000 2.479 254 Q HA 0.374 4.707 4.340 -0.011 0.000 0.276 254 Q C -1.555 174.449 176.000 0.007 0.000 0.989 254 Q CA -0.813 55.005 55.803 0.026 0.000 0.864 254 Q CB 0.878 29.633 28.738 0.027 0.000 1.444 254 Q HN -0.032 nan 8.270 nan 0.000 0.388 255 L N 2.068 123.290 121.223 -0.002 0.000 2.381 255 L HA 0.571 4.904 4.340 -0.011 0.000 0.274 255 L C -2.462 174.384 176.870 -0.041 0.000 0.988 255 L CA -1.363 53.461 54.840 -0.027 0.000 0.824 255 L CB 1.919 43.959 42.059 -0.031 0.000 1.263 255 L HN 0.455 nan 8.230 nan 0.000 0.410 256 P HA 0.112 nan 4.420 nan 0.000 0.268 256 P C -0.822 176.415 177.300 -0.105 0.000 1.205 256 P CA -0.138 62.927 63.100 -0.058 0.000 0.771 256 P CB 0.702 32.373 31.700 -0.048 0.000 0.858 257 V N 5.009 124.827 119.914 -0.159 0.000 2.394 257 V HA 0.446 4.560 4.120 -0.011 0.000 0.282 257 V C 0.596 176.558 176.094 -0.219 0.000 1.031 257 V CA -0.141 61.990 62.300 -0.281 0.000 0.881 257 V CB 0.520 31.975 31.823 -0.613 0.000 0.982 257 V HN 0.421 nan 8.190 nan 0.000 0.451 258 I N 3.050 123.513 120.570 -0.179 0.000 3.239 258 I HA 0.906 5.069 4.170 -0.011 0.000 0.314 258 I C -0.569 175.487 176.117 -0.103 0.000 1.126 258 I CA -1.355 59.875 61.300 -0.118 0.000 0.973 258 I CB 2.516 40.471 38.000 -0.075 0.000 1.252 258 I HN 0.704 nan 8.210 nan 0.000 0.463 259 R N 1.439 121.901 120.500 -0.063 0.000 2.867 259 R HA 0.847 5.180 4.340 -0.011 0.000 0.268 259 R C 0.243 176.529 176.300 -0.024 0.000 1.014 259 R CA -0.106 55.970 56.100 -0.039 0.000 0.946 259 R CB 1.282 31.564 30.300 -0.029 0.000 1.208 259 R HN 1.335 nan 8.270 nan 0.000 0.477 260 G N 1.562 110.356 108.800 -0.011 0.000 2.574 260 G HA2 -0.373 3.580 3.960 -0.011 0.000 0.286 260 G HA3 -0.373 3.580 3.960 -0.011 0.000 0.286 260 G C 0.321 175.214 174.900 -0.011 0.000 1.212 260 G CA 0.575 45.671 45.100 -0.007 0.000 0.979 260 G HN 0.768 nan 8.290 nan 0.000 0.557 261 E N 0.268 120.462 120.200 -0.010 0.000 2.251 261 E HA 0.341 4.685 4.350 -0.011 0.000 0.194 261 E C 1.680 178.270 176.600 -0.016 0.000 0.964 261 E CA 0.625 57.018 56.400 -0.012 0.000 0.868 261 E CB 0.465 30.160 29.700 -0.008 0.000 0.828 261 E HN 1.007 nan 8.360 nan 0.000 0.481 262 G N 1.238 110.029 108.800 -0.015 0.000 5.542 262 G HA2 -0.039 3.915 3.960 -0.011 0.000 0.207 262 G HA3 -0.039 3.915 3.960 -0.011 0.000 0.207 262 G C -1.049 173.843 174.900 -0.013 0.000 0.764 262 G CA -0.500 44.590 45.100 -0.016 0.000 0.692 262 G HN -0.081 nan 8.290 nan 0.000 0.330 263 D N 1.548 121.938 120.400 -0.018 0.000 2.411 263 D HA 0.259 4.892 4.640 -0.011 0.000 0.225 263 D C 0.181 176.465 176.300 -0.026 0.000 1.156 263 D CA -0.468 53.523 54.000 -0.016 0.000 0.874 263 D CB 0.926 41.718 40.800 -0.014 0.000 1.034 263 D HN 0.080 nan 8.370 nan 0.000 0.502 264 L N 5.129 126.341 121.223 -0.019 0.000 2.418 264 L HA 0.177 4.510 4.340 -0.011 0.000 0.274 264 L C 0.926 177.784 176.870 -0.020 0.000 1.135 264 L CA 0.481 55.306 54.840 -0.025 0.000 0.870 264 L CB 0.352 42.407 42.059 -0.006 0.000 1.154 264 L HN 0.530 nan 8.230 nan 0.000 0.462 265 I N 1.607 122.151 120.570 -0.043 0.000 4.338 265 I HA 0.690 4.854 4.170 -0.011 0.000 0.329 265 I C 0.498 176.633 176.117 0.029 0.000 1.378 265 I CA 0.163 61.455 61.300 -0.013 0.000 1.170 265 I CB 0.253 38.238 38.000 -0.025 0.000 1.206 265 I HN 0.623 nan 8.210 nan 0.000 0.432 266 G N 1.548 110.337 108.800 -0.018 0.000 2.325 266 G HA2 0.501 4.454 3.960 -0.011 0.000 0.295 266 G HA3 0.501 4.454 3.960 -0.011 0.000 0.295 266 G C -2.536 172.367 174.900 0.005 0.000 1.274 266 G CA -0.538 44.602 45.100 0.068 0.000 0.857 266 G HN 0.100 nan 8.290 nan 0.000 0.499 267 L N -0.379 120.897 121.223 0.088 0.000 2.526 267 L HA 0.830 5.164 4.340 -0.011 0.000 0.263 267 L C -1.702 175.228 176.870 0.100 0.000 0.943 267 L CA -0.713 54.157 54.840 0.049 0.000 0.859 267 L CB 1.954 44.050 42.059 0.062 0.000 1.313 267 L HN 0.757 nan 8.230 nan 0.000 0.406 268 I N 4.468 125.069 120.570 0.051 0.000 2.354 268 I HA 0.533 4.696 4.170 -0.011 0.000 0.286 268 I C -0.357 175.798 176.117 0.062 0.000 1.007 268 I CA 0.015 61.365 61.300 0.083 0.000 1.167 268 I CB 0.610 38.641 38.000 0.051 0.000 1.320 268 I HN 0.624 nan 8.210 nan 0.000 0.458 269 R N 4.596 125.150 120.500 0.090 0.000 2.573 269 R HA 0.323 4.656 4.340 -0.011 0.000 0.272 269 R C 0.771 177.130 176.300 0.099 0.000 1.009 269 R CA -0.407 55.751 56.100 0.096 0.000 1.059 269 R CB 0.651 31.031 30.300 0.132 0.000 1.112 269 R HN 0.657 nan 8.270 nan 0.000 0.517 270 D N 0.997 121.462 120.400 0.108 0.000 2.149 270 D HA -0.237 4.396 4.640 -0.011 0.000 0.198 270 D C 1.349 177.737 176.300 0.147 0.000 0.990 270 D CA 1.257 55.322 54.000 0.109 0.000 0.839 270 D CB -0.316 40.555 40.800 0.118 0.000 0.948 270 D HN 0.436 nan 8.370 nan 0.000 0.460 271 F N 1.512 121.479 119.950 0.028 0.000 2.216 271 F HA -0.117 4.403 4.527 -0.012 0.000 0.300 271 F C 1.604 177.421 175.800 0.028 0.000 1.085 271 F CA 1.286 59.305 58.000 0.032 0.000 1.326 271 F CB -0.017 39.002 39.000 0.031 0.000 1.027 271 F HN -0.160 nan 8.300 nan 0.000 0.497 272 D N -0.001 120.479 120.400 0.133 0.000 2.224 272 D HA -0.102 4.531 4.640 -0.011 0.000 0.205 272 D C 2.384 178.636 176.300 -0.079 0.000 0.965 272 D CA 0.896 54.931 54.000 0.058 0.000 0.852 272 D CB -0.251 40.619 40.800 0.117 0.000 0.947 272 D HN 0.329 nan 8.370 nan 0.000 0.494 273 L N 0.520 121.659 121.223 -0.140 0.000 2.275 273 L HA -0.070 4.263 4.340 -0.011 0.000 0.215 273 L C 2.387 179.082 176.870 -0.291 0.000 1.119 273 L CA 0.262 54.879 54.840 -0.371 0.000 0.790 273 L CB -0.250 41.524 42.059 -0.474 0.000 0.919 273 L HN 0.013 nan 8.230 nan 0.000 0.443 274 L N -0.235 120.907 121.223 -0.135 0.000 2.191 274 L HA -0.212 4.121 4.340 -0.011 0.000 0.212 274 L C 2.415 179.202 176.870 -0.137 0.000 1.103 274 L CA 1.232 56.015 54.840 -0.095 0.000 0.769 274 L CB -0.507 41.375 42.059 -0.294 0.000 0.908 274 L HN 0.258 nan 8.230 nan 0.000 0.438 275 K N -0.317 119.966 120.400 -0.195 0.000 2.280 275 K HA -0.099 4.214 4.320 -0.011 0.000 0.202 275 K C 1.988 178.450 176.600 -0.230 0.000 1.047 275 K CA 0.825 57.036 56.287 -0.127 0.000 0.942 275 K CB -0.144 32.376 32.500 0.033 0.000 0.739 275 K HN 0.157 nan 8.250 nan 0.000 0.457 276 V N 1.671 121.265 119.914 -0.534 0.000 2.515 276 V HA -0.200 3.913 4.120 -0.011 0.000 0.250 276 V C 2.021 178.085 176.094 -0.050 0.000 1.058 276 V CA 1.449 63.421 62.300 -0.547 0.000 1.064 276 V CB -0.396 31.021 31.823 -0.677 0.000 0.675 276 V HN 0.297 nan 8.190 nan 0.000 0.461 277 L N -0.563 120.687 121.223 0.044 0.000 2.376 277 L HA -0.016 4.318 4.340 -0.011 0.000 0.219 277 L C 1.061 177.974 176.870 0.073 0.000 1.133 277 L CA 0.247 55.162 54.840 0.124 0.000 0.816 277 L CB -0.257 41.859 42.059 0.096 0.000 0.933 277 L HN 0.183 nan 8.230 nan 0.000 0.449 278 V N 0.000 119.938 119.914 0.040 0.000 2.409 278 V HA 0.000 4.113 4.120 -0.011 0.000 0.244 278 V CA 0.000 62.325 62.300 0.042 0.000 1.235 278 V CB 0.000 31.840 31.823 0.029 0.000 1.184 278 V HN 0.000 nan 8.190 nan 0.000 0.556