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 2vxh_1_F DATA FIRST_RESID 9 DATA SEQUENCE IERGTILTQP GVFGVFTMFK LRPDWNKVPA MERKGAAEEV KKLIEKHKDN DATA SEQUENCE VLVDLYLTRG LETNSDFFFR INAYDLAKAQ TFMREFRSTT IGKNADVFET DATA SEQUENCE LVGVTKPLNY ISKDKSPGLN AGLSSATYSG PAPRYVIVIP VKKNAEWWNM DATA SEQUENCE SPEERLKEME VHTTPTLAYL VNVKRKLYHS TGLDDTDFIT YFETDDLTAF DATA SEQUENCE NNLMLSLAQX XXXXXXXXXX SPTTLGTIHS PEDVIKALAD 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 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 176.149 176.117 0.054 0.000 1.063 9 I CA 0.000 61.362 61.300 0.103 0.000 1.566 9 I CB 0.000 38.024 38.000 0.040 0.000 1.214 10 E N 5.015 125.253 120.200 0.064 0.000 2.165 10 E HA 0.356 4.706 4.350 -0.000 0.000 0.266 10 E C 0.746 177.356 176.600 0.015 0.000 0.889 10 E CA -0.585 55.835 56.400 0.034 0.000 0.756 10 E CB 3.005 32.728 29.700 0.039 0.000 1.131 10 E HN 0.585 nan 8.360 nan 0.000 0.411 11 R N 2.764 123.260 120.500 -0.007 0.000 2.112 11 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 11 R C 1.792 178.085 176.300 -0.012 0.000 1.137 11 R CA 2.342 58.428 56.100 -0.023 0.000 0.944 11 R CB -0.481 29.803 30.300 -0.027 0.000 0.857 11 R HN 0.621 nan 8.270 nan 0.000 0.435 12 G N -1.404 107.397 108.800 0.002 0.000 2.470 12 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 12 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 12 G C 1.107 176.018 174.900 0.018 0.000 1.121 12 G CA 1.172 46.278 45.100 0.009 0.000 0.766 12 G HN 0.411 nan 8.290 nan 0.000 0.553 13 T N 0.544 115.116 114.554 0.030 0.000 2.837 13 T HA 0.067 4.417 4.350 -0.000 0.000 0.248 13 T C 2.264 177.001 174.700 0.062 0.000 1.033 13 T CA 0.537 62.669 62.100 0.055 0.000 1.150 13 T CB -0.109 68.806 68.868 0.079 0.000 0.865 13 T HN 0.179 nan 8.240 nan 0.000 0.425 14 I N 1.029 121.627 120.570 0.046 0.000 2.335 14 I HA -0.077 4.093 4.170 -0.000 0.000 0.251 14 I C 1.573 177.649 176.117 -0.067 0.000 1.129 14 I CA 1.286 62.562 61.300 -0.039 0.000 1.402 14 I CB -0.026 37.841 38.000 -0.220 0.000 1.069 14 I HN 0.192 nan 8.210 nan 0.000 0.424 15 L N -0.348 120.845 121.223 -0.049 0.000 2.610 15 L HA -0.055 4.285 4.340 -0.000 0.000 0.232 15 L C 1.652 178.498 176.870 -0.041 0.000 1.149 15 L CA 0.523 55.331 54.840 -0.053 0.000 0.872 15 L CB -0.389 41.648 42.059 -0.036 0.000 0.992 15 L HN 0.171 nan 8.230 nan 0.000 0.447 16 T N -1.569 112.975 114.554 -0.017 0.000 3.040 16 T HA 0.151 4.501 4.350 -0.000 0.000 0.266 16 T C 0.563 175.263 174.700 0.000 0.000 1.005 16 T CA -0.010 62.088 62.100 -0.004 0.000 0.906 16 T CB 0.324 69.201 68.868 0.014 0.000 1.082 16 T HN 0.237 nan 8.240 nan 0.000 0.531 17 Q N 2.291 122.095 119.800 0.007 0.000 2.235 17 Q HA 0.407 4.747 4.340 -0.000 0.000 0.256 17 Q C -2.534 173.462 176.000 -0.007 0.000 0.951 17 Q CA -2.322 53.499 55.803 0.030 0.000 0.890 17 Q CB 1.626 30.433 28.738 0.115 0.000 1.279 17 Q HN 0.164 nan 8.270 nan 0.000 0.444 18 P HA 0.066 nan 4.420 nan 0.000 0.274 18 P C 0.207 177.481 177.300 -0.044 0.000 1.246 18 P CA 0.232 63.307 63.100 -0.041 0.000 0.795 18 P CB 0.635 32.312 31.700 -0.038 0.000 1.006 19 G N -0.663 108.070 108.800 -0.112 0.000 2.148 19 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.254 19 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.254 19 G C -0.134 174.613 174.900 -0.255 0.000 0.981 19 G CA -0.055 44.939 45.100 -0.176 0.000 0.670 19 G HN 0.525 nan 8.290 nan 0.000 0.528 20 V N 0.996 120.785 119.914 -0.209 0.000 2.439 20 V HA 0.642 4.762 4.120 -0.000 0.000 0.282 20 V C 0.392 176.365 176.094 -0.202 0.000 1.039 20 V CA -0.696 61.504 62.300 -0.166 0.000 0.913 20 V CB 1.050 32.805 31.823 -0.114 0.000 0.983 20 V HN 0.203 nan 8.190 nan 0.000 0.460 21 F N 2.598 122.598 119.950 0.083 0.000 2.410 21 F HA 0.618 5.145 4.527 -0.000 0.000 0.348 21 F C 0.983 176.837 175.800 0.089 0.000 1.106 21 F CA -0.186 57.881 58.000 0.112 0.000 1.163 21 F CB 1.216 40.250 39.000 0.057 0.000 1.129 21 F HN 0.530 nan 8.300 nan 0.000 0.516 22 G N 2.319 111.271 108.800 0.253 0.000 2.417 22 G HA2 0.570 4.530 3.960 -0.000 0.000 0.320 22 G HA3 0.570 4.530 3.960 -0.000 0.000 0.320 22 G C -1.692 173.128 174.900 -0.133 0.000 1.204 22 G CA -0.592 44.398 45.100 -0.184 0.000 0.923 22 G HN 0.480 nan 8.290 nan 0.000 0.466 23 V N 2.883 122.660 119.914 -0.229 0.000 2.378 23 V HA 0.454 4.574 4.120 -0.000 0.000 0.288 23 V C -0.966 175.027 176.094 -0.169 0.000 1.016 23 V CA -0.644 61.609 62.300 -0.078 0.000 0.840 23 V CB 0.928 32.740 31.823 -0.018 0.000 0.994 23 V HN 0.614 nan 8.190 nan 0.000 0.431 24 F N 2.418 122.381 119.950 0.020 0.000 2.426 24 F HA 0.612 5.139 4.527 -0.000 0.000 0.348 24 F C 0.620 176.490 175.800 0.117 0.000 1.124 24 F CA -0.380 57.693 58.000 0.121 0.000 1.008 24 F CB 2.067 41.081 39.000 0.023 0.000 1.139 24 F HN 0.338 nan 8.300 nan 0.000 0.452 25 T N 4.467 119.254 114.554 0.388 0.000 2.840 25 T HA 0.485 4.835 4.350 -0.000 0.000 0.287 25 T C -0.366 174.474 174.700 0.233 0.000 0.991 25 T CA -0.677 61.539 62.100 0.194 0.000 0.964 25 T CB 1.083 70.036 68.868 0.143 0.000 0.954 25 T HN 0.209 nan 8.240 nan 0.000 0.438 26 M N 3.613 123.222 119.600 0.016 0.000 2.157 26 M HA 0.561 5.041 4.480 -0.000 0.000 0.354 26 M C -0.945 175.234 176.300 -0.202 0.000 1.170 26 M CA -0.477 54.867 55.300 0.072 0.000 1.060 26 M CB 0.175 32.859 32.600 0.140 0.000 1.615 26 M HN 0.473 nan 8.290 nan 0.000 0.460 27 F N 1.610 121.401 119.950 -0.265 0.000 2.508 27 F HA 0.598 5.125 4.527 -0.000 0.000 0.325 27 F C 0.164 175.730 175.800 -0.391 0.000 1.090 27 F CA -0.793 56.951 58.000 -0.426 0.000 0.945 27 F CB 1.640 40.042 39.000 -0.997 0.000 1.156 27 F HN 0.358 nan 8.300 nan 0.000 0.463 28 K N 3.799 124.200 120.400 0.002 0.000 2.323 28 K HA 0.545 4.865 4.320 -0.000 0.000 0.259 28 K C -1.063 175.582 176.600 0.075 0.000 0.947 28 K CA -0.615 55.675 56.287 0.004 0.000 0.819 28 K CB 1.097 33.587 32.500 -0.017 0.000 1.109 28 K HN 0.639 nan 8.250 nan 0.000 0.429 29 L N 4.484 125.756 121.223 0.081 0.000 2.490 29 L HA 0.154 4.494 4.340 -0.000 0.000 0.274 29 L C 0.722 177.660 176.870 0.113 0.000 1.201 29 L CA 0.079 54.961 54.840 0.070 0.000 0.869 29 L CB 0.304 42.359 42.059 -0.005 0.000 1.123 29 L HN 0.547 nan 8.230 nan 0.000 0.484 30 R N 4.248 124.831 120.500 0.138 0.000 2.594 30 R HA 0.098 4.438 4.340 -0.000 0.000 0.272 30 R C -1.250 175.160 176.300 0.182 0.000 1.074 30 R CA -1.341 54.846 56.100 0.146 0.000 1.105 30 R CB 0.241 30.627 30.300 0.142 0.000 1.008 30 R HN 0.438 nan 8.270 nan 0.000 0.472 31 P HA -0.208 nan 4.420 nan 0.000 0.217 31 P C 0.001 177.386 177.300 0.141 0.000 1.151 31 P CA 1.469 64.645 63.100 0.127 0.000 0.849 31 P CB 0.047 31.799 31.700 0.085 0.000 0.787 32 D N -1.978 118.507 120.400 0.142 0.000 2.363 32 D HA -0.142 4.498 4.640 -0.000 0.000 0.226 32 D C 1.825 178.234 176.300 0.180 0.000 1.020 32 D CA -0.054 54.022 54.000 0.125 0.000 0.892 32 D CB -1.432 39.424 40.800 0.093 0.000 0.900 32 D HN 0.402 nan 8.370 nan 0.000 0.531 33 W N 1.790 123.115 121.300 0.041 0.000 2.358 33 W HA -0.183 4.477 4.660 -0.000 0.000 0.303 33 W C 0.802 177.338 176.519 0.028 0.000 1.208 33 W CA 0.736 58.105 57.345 0.040 0.000 1.274 33 W CB -0.111 29.387 29.460 0.063 0.000 1.138 33 W HN -0.070 nan 8.180 nan 0.000 0.515 34 N N 0.966 119.643 118.700 -0.039 0.000 2.348 34 N HA -0.158 4.582 4.740 -0.000 0.000 0.185 34 N C 1.392 176.806 175.510 -0.160 0.000 1.019 34 N CA 1.474 54.431 53.050 -0.155 0.000 0.880 34 N CB -0.437 38.034 38.487 -0.026 0.000 0.965 34 N HN 0.365 nan 8.380 nan 0.000 0.437 35 K N 0.166 120.510 120.400 -0.093 0.000 2.400 35 K HA 0.133 4.452 4.320 -0.000 0.000 0.194 35 K C 0.113 176.651 176.600 -0.103 0.000 1.033 35 K CA -0.036 56.207 56.287 -0.074 0.000 1.021 35 K CB 0.651 33.139 32.500 -0.019 0.000 0.808 35 K HN -0.074 nan 8.250 nan 0.000 0.505 36 V N 4.023 123.836 119.914 -0.168 0.000 2.585 36 V HA 0.025 4.145 4.120 -0.000 0.000 0.296 36 V C -2.167 173.794 176.094 -0.222 0.000 1.035 36 V CA -1.478 60.711 62.300 -0.184 0.000 1.084 36 V CB 0.309 31.991 31.823 -0.234 0.000 0.953 36 V HN 0.079 nan 8.190 nan 0.000 0.483 37 P HA -0.010 nan 4.420 nan 0.000 0.261 37 P C 0.597 177.801 177.300 -0.159 0.000 1.173 37 P CA 0.439 63.465 63.100 -0.123 0.000 0.760 37 P CB 0.549 32.202 31.700 -0.079 0.000 0.783 38 A N 4.117 126.850 122.820 -0.144 0.000 1.978 38 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 38 A C 2.028 179.545 177.584 -0.112 0.000 1.170 38 A CA 2.127 54.075 52.037 -0.148 0.000 0.636 38 A CB -1.197 17.738 19.000 -0.110 0.000 0.810 38 A HN 0.635 nan 8.150 nan 0.000 0.448 39 M N -0.734 118.817 119.600 -0.081 0.000 2.175 39 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 39 M C 1.890 178.161 176.300 -0.048 0.000 1.063 39 M CA 2.264 57.532 55.300 -0.054 0.000 1.119 39 M CB -0.171 32.405 32.600 -0.041 0.000 1.377 39 M HN 0.497 nan 8.290 nan 0.000 0.415 40 E N -0.072 120.091 120.200 -0.062 0.000 2.106 40 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 40 E C 2.052 178.633 176.600 -0.033 0.000 0.984 40 E CA 1.126 57.502 56.400 -0.040 0.000 0.806 40 E CB 0.076 29.751 29.700 -0.042 0.000 0.750 40 E HN 0.543 nan 8.360 nan 0.000 0.458 41 R N 0.292 120.716 120.500 -0.127 0.000 2.096 41 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 41 R C 2.272 178.578 176.300 0.011 0.000 1.127 41 R CA 1.097 57.113 56.100 -0.141 0.000 0.968 41 R CB -0.024 29.996 30.300 -0.467 0.000 0.861 41 R HN -0.014 nan 8.270 nan 0.000 0.440 42 K N -0.316 120.069 120.400 -0.025 0.000 2.288 42 K HA -0.017 4.303 4.320 -0.000 0.000 0.201 42 K C 1.832 178.442 176.600 0.016 0.000 1.048 42 K CA 1.130 57.417 56.287 -0.001 0.000 0.956 42 K CB 0.166 32.655 32.500 -0.020 0.000 0.746 42 K HN 0.297 nan 8.250 nan 0.000 0.461 43 G N 0.536 109.348 108.800 0.019 0.000 2.880 43 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.209 43 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.209 43 G C 1.494 176.420 174.900 0.044 0.000 1.157 43 G CA 0.550 45.664 45.100 0.025 0.000 0.779 43 G HN 0.247 nan 8.290 nan 0.000 0.539 44 A N 1.327 124.195 122.820 0.080 0.000 1.933 44 A HA 0.236 4.555 4.320 -0.000 0.000 0.218 44 A C 2.761 180.379 177.584 0.057 0.000 1.175 44 A CA 2.081 54.175 52.037 0.096 0.000 0.628 44 A CB -0.626 18.498 19.000 0.206 0.000 0.814 44 A HN 0.633 nan 8.150 nan 0.000 0.444 45 A N -0.310 122.537 122.820 0.044 0.000 1.877 45 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 45 A C 1.998 179.598 177.584 0.026 0.000 1.186 45 A CA 2.161 54.209 52.037 0.019 0.000 0.620 45 A CB -0.480 18.522 19.000 0.004 0.000 0.822 45 A HN 0.520 nan 8.150 nan 0.000 0.443 46 E N -0.026 120.190 120.200 0.027 0.000 2.106 46 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 46 E C 1.930 178.552 176.600 0.038 0.000 0.984 46 E CA 1.499 57.915 56.400 0.028 0.000 0.806 46 E CB -0.266 29.446 29.700 0.020 0.000 0.750 46 E HN 0.701 nan 8.360 nan 0.000 0.458 47 E N -0.532 119.691 120.200 0.038 0.000 2.058 47 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 47 E C 1.956 178.595 176.600 0.065 0.000 0.997 47 E CA 1.627 58.050 56.400 0.039 0.000 0.801 47 E CB 0.031 29.744 29.700 0.023 0.000 0.746 47 E HN 0.188 nan 8.360 nan 0.000 0.450 48 V N 1.275 121.243 119.914 0.089 0.000 2.343 48 V HA -0.246 3.873 4.120 -0.000 0.000 0.247 48 V C 2.486 178.673 176.094 0.155 0.000 1.051 48 V CA 2.036 64.431 62.300 0.158 0.000 1.036 48 V CB -0.511 31.423 31.823 0.186 0.000 0.654 48 V HN 0.272 nan 8.190 nan 0.000 0.451 49 K N 0.163 120.622 120.400 0.098 0.000 2.063 49 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 49 K C 2.229 178.884 176.600 0.092 0.000 1.048 49 K CA 1.625 57.961 56.287 0.081 0.000 0.928 49 K CB -0.089 32.437 32.500 0.044 0.000 0.713 49 K HN 0.415 nan 8.250 nan 0.000 0.442 50 K N 0.346 120.795 120.400 0.082 0.000 2.103 50 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 50 K C 2.100 178.772 176.600 0.119 0.000 1.052 50 K CA 0.848 57.182 56.287 0.078 0.000 0.945 50 K CB -0.140 32.392 32.500 0.053 0.000 0.722 50 K HN 0.077 nan 8.250 nan 0.000 0.443 51 L N 1.668 122.982 121.223 0.152 0.000 2.046 51 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 51 L C 1.936 179.053 176.870 0.411 0.000 1.077 51 L CA 1.533 56.513 54.840 0.233 0.000 0.747 51 L CB -0.184 41.955 42.059 0.134 0.000 0.896 51 L HN 0.123 nan 8.230 nan 0.000 0.432 52 I N -0.887 119.903 120.570 0.368 0.000 2.315 52 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 52 I C 2.482 178.701 176.117 0.170 0.000 1.117 52 I CA 1.379 62.856 61.300 0.296 0.000 1.404 52 I CB -0.275 37.828 38.000 0.172 0.000 1.071 52 I HN 0.381 nan 8.210 nan 0.000 0.419 53 E N 1.159 121.436 120.200 0.129 0.000 2.106 53 E HA -0.269 4.081 4.350 -0.000 0.000 0.192 53 E C 2.211 178.853 176.600 0.070 0.000 0.984 53 E CA 0.992 57.438 56.400 0.076 0.000 0.806 53 E CB 0.072 29.803 29.700 0.052 0.000 0.750 53 E HN 0.263 nan 8.360 nan 0.000 0.458 54 K N -0.132 120.322 120.400 0.090 0.000 2.152 54 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 54 K C 1.113 177.657 176.600 -0.094 0.000 1.048 54 K CA 1.260 57.548 56.287 0.002 0.000 0.933 54 K CB -0.030 32.475 32.500 0.009 0.000 0.721 54 K HN 0.292 nan 8.250 nan 0.000 0.447 55 H N -0.220 118.909 119.070 0.097 0.000 2.507 55 H HA 0.040 4.596 4.556 -0.000 0.000 0.294 55 H C 1.275 176.610 175.328 0.011 0.000 1.064 55 H CA 0.069 56.166 56.048 0.081 0.000 1.138 55 H CB 0.707 30.575 29.762 0.177 0.000 1.515 55 H HN 0.258 nan 8.280 nan 0.000 0.547 56 K N 0.942 121.385 120.400 0.072 0.000 2.113 56 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 56 K C 0.519 177.135 176.600 0.026 0.000 1.047 56 K CA 1.688 57.993 56.287 0.030 0.000 0.928 56 K CB 0.296 32.809 32.500 0.021 0.000 0.716 56 K HN 0.104 nan 8.250 nan 0.000 0.446 57 D N -0.182 120.238 120.400 0.033 0.000 2.350 57 D HA -0.002 4.638 4.640 -0.000 0.000 0.213 57 D C 0.934 177.276 176.300 0.070 0.000 1.031 57 D CA 0.278 54.305 54.000 0.044 0.000 0.861 57 D CB 0.238 41.056 40.800 0.030 0.000 0.926 57 D HN 0.248 nan 8.370 nan 0.000 0.520 58 N N -0.158 118.591 118.700 0.081 0.000 2.428 58 N HA 0.022 4.762 4.740 -0.000 0.000 0.181 58 N C 0.613 176.163 175.510 0.066 0.000 1.028 58 N CA 0.510 53.628 53.050 0.114 0.000 0.877 58 N CB 1.181 39.795 38.487 0.213 0.000 1.064 58 N HN 0.103 nan 8.380 nan 0.000 0.434 59 V N -1.491 118.422 119.914 -0.002 0.000 3.087 59 V HA 0.549 4.669 4.120 -0.000 0.000 0.306 59 V C -0.952 175.035 176.094 -0.179 0.000 1.187 59 V CA -1.313 60.914 62.300 -0.121 0.000 0.999 59 V CB 2.300 33.990 31.823 -0.221 0.000 1.049 59 V HN -0.090 nan 8.190 nan 0.000 0.431 60 L N 3.057 124.155 121.223 -0.208 0.000 2.292 60 L HA 0.755 5.095 4.340 -0.000 0.000 0.284 60 L C -0.348 176.350 176.870 -0.287 0.000 1.065 60 L CA 0.179 54.893 54.840 -0.209 0.000 0.806 60 L CB 1.397 43.354 42.059 -0.170 0.000 1.175 60 L HN 0.690 nan 8.230 nan 0.000 0.431 61 V N 4.453 124.191 119.914 -0.292 0.000 2.448 61 V HA 0.512 4.631 4.120 -0.000 0.000 0.295 61 V C -0.758 175.219 176.094 -0.194 0.000 1.025 61 V CA -0.777 61.334 62.300 -0.315 0.000 0.859 61 V CB 1.622 33.185 31.823 -0.434 0.000 0.988 61 V HN 0.670 nan 8.190 nan 0.000 0.431 62 D N 3.681 123.978 120.400 -0.171 0.000 2.362 62 D HA 0.629 5.269 4.640 -0.000 0.000 0.247 62 D C -1.109 174.914 176.300 -0.462 0.000 1.050 62 D CA -0.338 53.451 54.000 -0.350 0.000 0.839 62 D CB 2.968 43.569 40.800 -0.332 0.000 1.283 62 D HN 0.338 nan 8.370 nan 0.000 0.477 63 L N 2.905 123.679 121.223 -0.749 0.000 2.410 63 L HA 0.452 4.792 4.340 -0.000 0.000 0.270 63 L C -1.879 174.474 176.870 -0.861 0.000 0.983 63 L CA -0.559 53.793 54.840 -0.813 0.000 0.822 63 L CB 1.270 42.897 42.059 -0.721 0.000 1.285 63 L HN 0.274 nan 8.230 nan 0.000 0.409 64 Y N 4.289 124.283 120.300 -0.510 0.000 2.524 64 Y HA 0.649 5.199 4.550 -0.000 0.000 0.344 64 Y C -0.693 175.122 175.900 -0.142 0.000 1.012 64 Y CA -1.082 56.800 58.100 -0.363 0.000 1.068 64 Y CB 1.899 39.962 38.460 -0.661 0.000 1.249 64 Y HN 0.510 nan 8.280 nan 0.000 0.468 65 L N 2.176 123.526 121.223 0.212 0.000 2.272 65 L HA 0.448 4.788 4.340 -0.000 0.000 0.289 65 L C 0.723 177.745 176.870 0.252 0.000 1.032 65 L CA 0.226 55.192 54.840 0.210 0.000 0.810 65 L CB 1.080 43.234 42.059 0.159 0.000 1.205 65 L HN 0.909 nan 8.230 nan 0.000 0.422 66 T N 0.663 115.369 114.554 0.253 0.000 2.985 66 T HA 0.185 4.535 4.350 -0.000 0.000 0.254 66 T C 0.968 175.755 174.700 0.145 0.000 1.021 66 T CA -0.281 61.950 62.100 0.218 0.000 0.957 66 T CB -0.147 68.865 68.868 0.239 0.000 1.047 66 T HN 0.498 nan 8.240 nan 0.000 0.511 67 R N 1.211 121.797 120.500 0.143 0.000 2.538 67 R HA 0.365 4.705 4.340 -0.000 0.000 0.282 67 R C 1.485 177.839 176.300 0.090 0.000 1.009 67 R CA 1.540 57.705 56.100 0.107 0.000 1.063 67 R CB -0.444 29.926 30.300 0.117 0.000 0.945 67 R HN 0.506 nan 8.270 nan 0.000 0.414 68 G N 3.074 111.915 108.800 0.068 0.000 2.217 68 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 68 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 68 G C 0.439 175.372 174.900 0.054 0.000 0.990 68 G CA 0.331 45.467 45.100 0.060 0.000 0.627 68 G HN 0.562 nan 8.290 nan 0.000 0.522 69 L N -0.531 120.727 121.223 0.059 0.000 2.840 69 L HA 0.429 4.769 4.340 -0.000 0.000 0.249 69 L C 0.196 177.080 176.870 0.023 0.000 1.119 69 L CA 0.118 54.987 54.840 0.047 0.000 0.930 69 L CB 0.460 42.562 42.059 0.072 0.000 1.295 69 L HN 0.034 nan 8.230 nan 0.000 0.534 70 E N -0.384 119.826 120.200 0.017 0.000 2.272 70 E HA 0.286 4.636 4.350 -0.000 0.000 0.269 70 E C 0.082 176.650 176.600 -0.052 0.000 0.877 70 E CA -0.180 56.205 56.400 -0.024 0.000 0.755 70 E CB 2.216 31.898 29.700 -0.029 0.000 1.192 70 E HN -0.164 nan 8.360 nan 0.000 0.422 71 T N 1.189 115.694 114.554 -0.083 0.000 2.812 71 T HA -0.061 4.289 4.350 -0.000 0.000 0.264 71 T C 1.071 175.660 174.700 -0.185 0.000 1.042 71 T CA 0.934 62.974 62.100 -0.100 0.000 1.140 71 T CB 0.090 68.907 68.868 -0.084 0.000 0.870 71 T HN 0.264 nan 8.240 nan 0.000 0.445 72 N N 1.408 119.910 118.700 -0.329 0.000 2.353 72 N HA 0.094 4.834 4.740 -0.000 0.000 0.185 72 N C 0.333 175.452 175.510 -0.651 0.000 1.098 72 N CA 0.122 52.772 53.050 -0.667 0.000 0.872 72 N CB 0.377 38.097 38.487 -1.278 0.000 0.970 72 N HN 0.505 nan 8.380 nan 0.000 0.467 73 S N -1.337 114.171 115.700 -0.321 0.000 2.579 73 S HA 0.436 4.906 4.470 -0.000 0.000 0.272 73 S C -0.379 174.204 174.600 -0.028 0.000 1.141 73 S CA -0.773 57.331 58.200 -0.159 0.000 0.843 73 S CB 2.519 65.670 63.200 -0.081 0.000 1.122 73 S HN -0.189 nan 8.310 nan 0.000 0.468 74 D N -0.138 120.272 120.400 0.017 0.000 2.422 74 D HA 0.321 4.961 4.640 -0.000 0.000 0.218 74 D C -0.017 176.467 176.300 0.306 0.000 1.047 74 D CA 0.923 55.016 54.000 0.155 0.000 0.885 74 D CB 0.512 41.445 40.800 0.222 0.000 1.035 74 D HN 0.606 nan 8.370 nan 0.000 0.502 75 F N 0.078 120.124 119.950 0.159 0.000 2.741 75 F HA 0.567 5.094 4.527 -0.000 0.000 0.311 75 F C -1.784 174.217 175.800 0.336 0.000 1.149 75 F CA -1.819 56.262 58.000 0.135 0.000 0.930 75 F CB 0.788 39.744 39.000 -0.073 0.000 1.312 75 F HN -0.214 nan 8.300 nan 0.000 0.450 76 F N 0.035 120.139 119.950 0.257 0.000 2.631 76 F HA 0.856 5.382 4.527 -0.000 0.000 0.308 76 F C -2.324 173.657 175.800 0.302 0.000 1.097 76 F CA -1.895 56.276 58.000 0.285 0.000 0.952 76 F CB 1.485 40.637 39.000 0.253 0.000 1.307 76 F HN 0.465 nan 8.300 nan 0.000 0.450 77 F N 1.997 122.210 119.950 0.438 0.000 2.422 77 F HA 0.616 5.143 4.527 -0.000 0.000 0.333 77 F C 0.167 176.118 175.800 0.252 0.000 1.095 77 F CA -0.652 57.467 58.000 0.199 0.000 1.038 77 F CB 1.840 40.921 39.000 0.135 0.000 1.156 77 F HN 0.623 nan 8.300 nan 0.000 0.483 78 R N 4.339 125.011 120.500 0.287 0.000 2.310 78 R HA 0.520 4.860 4.340 -0.000 0.000 0.324 78 R C -1.659 174.509 176.300 -0.220 0.000 0.955 78 R CA -0.530 55.439 56.100 -0.219 0.000 0.830 78 R CB 0.544 30.667 30.300 -0.295 0.000 1.154 78 R HN 0.507 nan 8.270 nan 0.000 0.458 79 I N 3.760 124.151 120.570 -0.299 0.000 2.354 79 I HA 0.301 4.471 4.170 -0.000 0.000 0.292 79 I C -0.529 175.436 176.117 -0.253 0.000 0.989 79 I CA -0.975 60.166 61.300 -0.265 0.000 1.188 79 I CB 1.304 39.172 38.000 -0.221 0.000 1.342 79 I HN 0.621 nan 8.210 nan 0.000 0.457 80 N N 4.322 122.893 118.700 -0.215 0.000 2.399 80 N HA 0.804 5.544 4.740 -0.000 0.000 0.295 80 N C -0.697 174.714 175.510 -0.165 0.000 1.048 80 N CA -0.435 52.527 53.050 -0.146 0.000 0.886 80 N CB 2.331 40.739 38.487 -0.133 0.000 1.185 80 N HN 0.809 nan 8.380 nan 0.000 0.487 81 A N 0.876 123.631 122.820 -0.109 0.000 2.589 81 A HA 0.353 4.673 4.320 -0.000 0.000 0.296 81 A C -0.892 176.683 177.584 -0.015 0.000 1.062 81 A CA -0.626 51.352 52.037 -0.100 0.000 0.686 81 A CB 0.346 19.352 19.000 0.009 0.000 1.282 81 A HN 0.698 nan 8.150 nan 0.000 0.404 82 Y N 0.408 120.796 120.300 0.146 0.000 2.373 82 Y HA 0.042 4.592 4.550 -0.000 0.000 0.293 82 Y C 0.894 176.965 175.900 0.286 0.000 1.129 82 Y CA 1.577 59.782 58.100 0.175 0.000 1.226 82 Y CB 0.414 38.931 38.460 0.096 0.000 1.000 82 Y HN 0.628 nan 8.280 nan 0.000 0.549 83 D N -0.287 120.311 120.400 0.329 0.000 2.471 83 D HA 0.115 4.755 4.640 -0.000 0.000 0.245 83 D C 0.733 177.045 176.300 0.020 0.000 1.116 83 D CA -0.358 53.748 54.000 0.178 0.000 0.853 83 D CB 1.372 42.251 40.800 0.131 0.000 1.123 83 D HN 0.056 nan 8.370 nan 0.000 0.540 84 L N 4.845 125.897 121.223 -0.284 0.000 2.081 84 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 84 L C 2.006 178.763 176.870 -0.187 0.000 1.080 84 L CA 2.472 57.057 54.840 -0.425 0.000 0.754 84 L CB -0.479 41.014 42.059 -0.943 0.000 0.893 84 L HN 0.528 nan 8.230 nan 0.000 0.433 85 A N -0.851 121.886 122.820 -0.139 0.000 1.978 85 A HA -0.239 4.080 4.320 -0.000 0.000 0.220 85 A C 2.319 179.898 177.584 -0.009 0.000 1.170 85 A CA 1.948 53.947 52.037 -0.063 0.000 0.636 85 A CB -0.500 18.475 19.000 -0.041 0.000 0.810 85 A HN 0.554 nan 8.150 nan 0.000 0.448 86 K N -0.421 119.989 120.400 0.016 0.000 2.097 86 K HA 0.013 4.333 4.320 -0.000 0.000 0.205 86 K C 2.349 178.977 176.600 0.046 0.000 1.050 86 K CA 0.947 57.273 56.287 0.064 0.000 0.938 86 K CB -0.301 32.254 32.500 0.090 0.000 0.718 86 K HN 0.432 nan 8.250 nan 0.000 0.442 87 A N 1.654 124.479 122.820 0.008 0.000 1.883 87 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 87 A C 2.181 179.776 177.584 0.019 0.000 1.186 87 A CA 1.702 53.736 52.037 -0.005 0.000 0.624 87 A CB -0.632 18.354 19.000 -0.024 0.000 0.822 87 A HN 0.390 nan 8.150 nan 0.000 0.444 88 Q N -0.825 118.972 119.800 -0.005 0.000 2.061 88 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 88 Q C 2.040 178.041 176.000 0.002 0.000 0.984 88 Q CA 2.284 58.086 55.803 -0.003 0.000 0.846 88 Q CB -0.376 28.349 28.738 -0.023 0.000 0.902 88 Q HN 0.590 nan 8.270 nan 0.000 0.421 89 T N 0.675 115.237 114.554 0.012 0.000 2.684 89 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 89 T C 1.283 175.935 174.700 -0.080 0.000 1.036 89 T CA 1.405 63.513 62.100 0.013 0.000 1.148 89 T CB -0.514 68.409 68.868 0.092 0.000 0.863 89 T HN 0.397 nan 8.240 nan 0.000 0.436 90 F N 1.603 121.370 119.950 -0.304 0.000 2.095 90 F HA -0.158 4.368 4.527 -0.000 0.000 0.298 90 F C 2.154 177.793 175.800 -0.268 0.000 1.104 90 F CA 1.326 59.020 58.000 -0.509 0.000 1.232 90 F CB -0.289 38.387 39.000 -0.541 0.000 0.987 90 F HN -0.004 nan 8.300 nan 0.000 0.475 91 M N 0.081 119.620 119.600 -0.101 0.000 2.159 91 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 91 M C 2.329 178.606 176.300 -0.038 0.000 1.063 91 M CA 1.471 56.731 55.300 -0.065 0.000 1.110 91 M CB -1.436 31.209 32.600 0.076 0.000 1.374 91 M HN 0.199 nan 8.290 nan 0.000 0.411 92 R N 0.397 120.864 120.500 -0.056 0.000 2.073 92 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 92 R C 1.980 178.220 176.300 -0.099 0.000 1.134 92 R CA 1.650 57.726 56.100 -0.040 0.000 0.952 92 R CB -0.012 30.271 30.300 -0.029 0.000 0.850 92 R HN 0.453 nan 8.270 nan 0.000 0.433 93 E N -0.549 119.546 120.200 -0.175 0.000 2.150 93 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 93 E C 1.677 178.111 176.600 -0.277 0.000 0.985 93 E CA 1.001 57.284 56.400 -0.196 0.000 0.814 93 E CB -0.169 29.437 29.700 -0.158 0.000 0.752 93 E HN 0.322 nan 8.360 nan 0.000 0.466 94 F N 1.816 121.441 119.950 -0.542 0.000 2.171 94 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 94 F C 2.172 177.827 175.800 -0.242 0.000 1.090 94 F CA 1.303 59.005 58.000 -0.496 0.000 1.293 94 F CB 0.052 38.623 39.000 -0.714 0.000 1.013 94 F HN -0.245 nan 8.300 nan 0.000 0.486 95 R N -0.408 119.888 120.500 -0.340 0.000 2.285 95 R HA -0.019 4.321 4.340 -0.000 0.000 0.213 95 R C 1.896 178.028 176.300 -0.281 0.000 1.068 95 R CA 1.063 56.990 56.100 -0.288 0.000 1.004 95 R CB -0.285 30.035 30.300 0.032 0.000 0.873 95 R HN 0.175 nan 8.270 nan 0.000 0.467 96 S N -0.945 114.600 115.700 -0.259 0.000 2.575 96 S HA 0.065 4.535 4.470 -0.000 0.000 0.215 96 S C 0.461 174.940 174.600 -0.203 0.000 0.966 96 S CA 0.019 58.113 58.200 -0.177 0.000 0.911 96 S CB 0.517 63.647 63.200 -0.115 0.000 0.780 96 S HN 0.224 nan 8.310 nan 0.000 0.514 97 T N 1.588 115.940 114.554 -0.337 0.000 2.813 97 T HA 0.096 4.446 4.350 -0.000 0.000 0.297 97 T C 1.568 176.132 174.700 -0.226 0.000 1.036 97 T CA 0.171 62.096 62.100 -0.291 0.000 1.044 97 T CB 0.877 69.497 68.868 -0.415 0.000 0.993 97 T HN 0.181 nan 8.240 nan 0.000 0.535 98 T N 3.035 117.527 114.554 -0.103 0.000 2.635 98 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 98 T C 1.905 176.617 174.700 0.021 0.000 1.040 98 T CA 1.518 63.622 62.100 0.007 0.000 1.156 98 T CB -0.340 68.582 68.868 0.089 0.000 0.863 98 T HN 0.585 nan 8.240 nan 0.000 0.430 99 I N 0.621 121.130 120.570 -0.102 0.000 2.353 99 I HA -0.029 4.141 4.170 -0.000 0.000 0.248 99 I C 2.549 178.438 176.117 -0.379 0.000 1.119 99 I CA 1.144 62.232 61.300 -0.354 0.000 1.417 99 I CB -0.489 37.223 38.000 -0.480 0.000 1.078 99 I HN 0.333 nan 8.210 nan 0.000 0.421 100 G N 0.633 109.062 108.800 -0.619 0.000 2.442 100 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 100 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 100 G C 1.648 176.385 174.900 -0.272 0.000 1.141 100 G CA 0.684 45.317 45.100 -0.778 0.000 0.763 100 G HN 0.328 nan 8.290 nan 0.000 0.554 101 K N 0.007 120.296 120.400 -0.185 0.000 2.362 101 K HA 0.019 4.339 4.320 -0.000 0.000 0.200 101 K C 1.018 177.635 176.600 0.027 0.000 1.046 101 K CA 0.797 57.054 56.287 -0.050 0.000 0.952 101 K CB 0.036 32.519 32.500 -0.029 0.000 0.753 101 K HN 0.297 nan 8.250 nan 0.000 0.466 102 N N -0.269 118.449 118.700 0.029 0.000 2.275 102 N HA 0.178 4.918 4.740 -0.000 0.000 0.236 102 N C -1.282 174.269 175.510 0.069 0.000 1.154 102 N CA -0.266 52.849 53.050 0.109 0.000 0.866 102 N CB 1.558 40.227 38.487 0.303 0.000 1.093 102 N HN 0.029 nan 8.380 nan 0.000 0.515 103 A N 0.111 122.993 122.820 0.102 0.000 2.393 103 A HA 0.495 4.815 4.320 -0.000 0.000 0.306 103 A C -1.377 176.375 177.584 0.280 0.000 1.050 103 A CA -0.795 51.368 52.037 0.210 0.000 0.724 103 A CB 1.305 20.507 19.000 0.338 0.000 1.248 103 A HN -0.012 nan 8.150 nan 0.000 0.424 104 D N 1.154 121.683 120.400 0.216 0.000 2.210 104 D HA 0.385 5.025 4.640 -0.000 0.000 0.249 104 D C -0.023 176.334 176.300 0.094 0.000 1.062 104 D CA -0.036 54.056 54.000 0.154 0.000 0.891 104 D CB 1.810 42.672 40.800 0.103 0.000 1.186 104 D HN 0.191 nan 8.370 nan 0.000 0.432 105 V N 3.415 123.305 119.914 -0.040 0.000 2.439 105 V HA -0.047 4.073 4.120 -0.000 0.000 0.271 105 V C 1.030 177.061 176.094 -0.106 0.000 1.040 105 V CA -0.060 62.068 62.300 -0.288 0.000 1.002 105 V CB 0.371 32.016 31.823 -0.295 0.000 1.000 105 V HN 0.490 nan 8.190 nan 0.000 0.477 106 F N 3.618 123.421 119.950 -0.246 0.000 2.317 106 F HA 0.271 4.798 4.527 -0.000 0.000 0.293 106 F C 0.989 176.704 175.800 -0.143 0.000 1.085 106 F CA 0.815 58.724 58.000 -0.151 0.000 1.390 106 F CB 0.476 39.401 39.000 -0.124 0.000 1.077 106 F HN 0.547 nan 8.300 nan 0.000 0.517 107 E N -0.428 119.576 120.200 -0.327 0.000 2.354 107 E HA 0.309 4.659 4.350 -0.000 0.000 0.283 107 E C -1.651 174.830 176.600 -0.197 0.000 0.938 107 E CA -0.557 55.624 56.400 -0.365 0.000 0.777 107 E CB 1.864 31.338 29.700 -0.375 0.000 1.222 107 E HN -0.059 nan 8.360 nan 0.000 0.423 108 T N 3.857 118.320 114.554 -0.153 0.000 2.879 108 T HA 0.493 4.843 4.350 -0.000 0.000 0.290 108 T C -0.713 173.969 174.700 -0.031 0.000 0.993 108 T CA -0.558 61.504 62.100 -0.064 0.000 0.975 108 T CB 0.517 69.348 68.868 -0.063 0.000 0.981 108 T HN 0.282 nan 8.240 nan 0.000 0.439 109 L N 2.903 124.153 121.223 0.045 0.000 2.362 109 L HA 0.774 5.114 4.340 -0.000 0.000 0.275 109 L C -0.733 176.212 176.870 0.126 0.000 0.998 109 L CA -1.179 53.689 54.840 0.047 0.000 0.820 109 L CB 2.009 44.055 42.059 -0.023 0.000 1.270 109 L HN 0.343 nan 8.230 nan 0.000 0.415 110 V N 1.759 121.726 119.914 0.088 0.000 2.448 110 V HA 0.905 5.025 4.120 -0.000 0.000 0.295 110 V C 0.292 176.479 176.094 0.155 0.000 1.025 110 V CA -0.330 62.044 62.300 0.123 0.000 0.859 110 V CB 1.583 33.457 31.823 0.085 0.000 0.988 110 V HN 0.915 nan 8.190 nan 0.000 0.431 111 G N 2.156 111.092 108.800 0.226 0.000 2.708 111 G HA2 0.684 4.644 3.960 -0.000 0.000 0.289 111 G HA3 0.684 4.644 3.960 -0.000 0.000 0.289 111 G C -1.985 173.155 174.900 0.401 0.000 1.416 111 G CA -0.674 44.603 45.100 0.295 0.000 0.829 111 G HN 0.694 nan 8.290 nan 0.000 0.480 112 V N -0.414 119.705 119.914 0.341 0.000 2.709 112 V HA 0.704 4.824 4.120 -0.000 0.000 0.308 112 V C 0.162 176.363 176.094 0.178 0.000 1.062 112 V CA -0.441 61.926 62.300 0.112 0.000 0.901 112 V CB 2.105 33.797 31.823 -0.218 0.000 1.003 112 V HN 0.891 nan 8.190 nan 0.000 0.425 113 T N 6.550 121.111 114.554 0.013 0.000 2.930 113 T HA 0.393 4.743 4.350 -0.000 0.000 0.306 113 T C -0.406 174.265 174.700 -0.049 0.000 1.045 113 T CA 0.158 62.228 62.100 -0.050 0.000 1.134 113 T CB 0.245 69.002 68.868 -0.183 0.000 0.961 113 T HN 0.729 nan 8.240 nan 0.000 0.545 114 K N 2.714 123.101 120.400 -0.022 0.000 2.509 114 K HA 0.506 4.826 4.320 -0.000 0.000 0.266 114 K C -2.683 173.879 176.600 -0.063 0.000 0.987 114 K CA -1.894 54.309 56.287 -0.141 0.000 0.868 114 K CB 1.265 33.507 32.500 -0.430 0.000 1.421 114 K HN 0.300 nan 8.250 nan 0.000 0.444 115 P HA 0.097 nan 4.420 nan 0.000 0.271 115 P C -0.642 176.651 177.300 -0.011 0.000 1.233 115 P CA -0.420 62.662 63.100 -0.030 0.000 0.789 115 P CB 0.369 32.047 31.700 -0.038 0.000 0.951 116 L N 1.926 123.161 121.223 0.019 0.000 2.540 116 L HA -0.003 4.337 4.340 -0.000 0.000 0.276 116 L C 1.730 178.598 176.870 -0.003 0.000 1.212 116 L CA 0.471 55.339 54.840 0.047 0.000 0.893 116 L CB -0.239 41.856 42.059 0.060 0.000 1.138 116 L HN 0.493 nan 8.230 nan 0.000 0.491 117 N N 1.042 119.729 118.700 -0.022 0.000 2.415 117 N HA -0.016 4.724 4.740 -0.000 0.000 0.174 117 N C 0.737 176.028 175.510 -0.365 0.000 1.048 117 N CA 0.706 53.609 53.050 -0.245 0.000 0.895 117 N CB 0.531 38.787 38.487 -0.384 0.000 1.036 117 N HN 0.565 nan 8.380 nan 0.000 0.449 118 Y N 0.107 120.456 120.300 0.081 0.000 2.886 118 Y HA 0.336 4.886 4.550 -0.000 0.000 0.244 118 Y C 0.920 176.854 175.900 0.056 0.000 1.017 118 Y CA -0.163 57.979 58.100 0.071 0.000 1.389 118 Y CB 0.286 38.797 38.460 0.084 0.000 1.477 118 Y HN -0.124 nan 8.280 nan 0.000 0.466 119 I N 2.485 123.198 120.570 0.238 0.000 3.078 119 I HA 0.111 4.281 4.170 -0.000 0.000 0.296 119 I C 0.391 176.569 176.117 0.102 0.000 1.195 119 I CA -0.054 61.336 61.300 0.150 0.000 1.542 119 I CB -2.176 35.907 38.000 0.137 0.000 1.414 119 I HN 0.109 nan 8.210 nan 0.000 0.598 120 S N 0.346 116.096 115.700 0.083 0.000 2.693 120 S HA 0.345 4.815 4.470 -0.000 0.000 0.276 120 S C 1.221 175.849 174.600 0.046 0.000 1.192 120 S CA -0.717 57.515 58.200 0.053 0.000 0.994 120 S CB 2.270 65.489 63.200 0.032 0.000 1.012 120 S HN 0.363 nan 8.310 nan 0.000 0.550 121 K N 0.387 120.809 120.400 0.036 0.000 2.059 121 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 121 K C 1.078 177.694 176.600 0.028 0.000 1.050 121 K CA 2.287 58.592 56.287 0.030 0.000 0.927 121 K CB -0.476 32.038 32.500 0.024 0.000 0.714 121 K HN 0.663 nan 8.250 nan 0.000 0.447 122 D N 0.030 120.444 120.400 0.024 0.000 2.117 122 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 122 D C 1.672 177.988 176.300 0.027 0.000 0.987 122 D CA 1.402 55.414 54.000 0.020 0.000 0.829 122 D CB 0.071 40.878 40.800 0.013 0.000 0.961 122 D HN 0.266 nan 8.370 nan 0.000 0.460 123 K N -0.748 119.673 120.400 0.036 0.000 2.284 123 K HA 0.152 4.472 4.320 -0.000 0.000 0.198 123 K C 0.524 177.159 176.600 0.058 0.000 1.048 123 K CA 0.347 56.663 56.287 0.048 0.000 0.987 123 K CB 0.639 33.175 32.500 0.061 0.000 0.800 123 K HN -0.113 nan 8.250 nan 0.000 0.486 124 S N 0.886 116.621 115.700 0.059 0.000 2.564 124 S HA 0.215 4.685 4.470 -0.000 0.000 0.141 124 S C -2.401 172.229 174.600 0.050 0.000 1.474 124 S CA -1.254 56.981 58.200 0.060 0.000 1.236 124 S CB 0.621 63.869 63.200 0.080 0.000 1.481 124 S HN -0.107 nan 8.310 nan 0.000 0.397 125 P HA 0.075 nan 4.420 nan 0.000 0.219 125 P C 1.666 178.986 177.300 0.033 0.000 1.150 125 P CA 1.093 64.213 63.100 0.034 0.000 0.814 125 P CB -0.201 31.515 31.700 0.027 0.000 0.787 126 G N 0.992 109.811 108.800 0.032 0.000 2.453 126 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 126 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 126 G C 1.656 176.577 174.900 0.034 0.000 1.201 126 G CA 0.630 45.747 45.100 0.029 0.000 0.784 126 G HN 0.220 nan 8.290 nan 0.000 0.545 127 L N 0.751 121.999 121.223 0.042 0.000 2.141 127 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 127 L C 2.670 179.573 176.870 0.056 0.000 1.094 127 L CA 0.876 55.745 54.840 0.050 0.000 0.763 127 L CB -0.412 41.682 42.059 0.058 0.000 0.908 127 L HN 0.289 nan 8.230 nan 0.000 0.437 128 N N 0.830 119.563 118.700 0.055 0.000 2.166 128 N HA -0.194 4.546 4.740 -0.000 0.000 0.186 128 N C 1.846 177.384 175.510 0.047 0.000 1.019 128 N CA 1.493 54.576 53.050 0.055 0.000 0.856 128 N CB 0.178 38.696 38.487 0.051 0.000 0.993 128 N HN 0.331 nan 8.380 nan 0.000 0.426 129 A N 0.459 123.303 122.820 0.039 0.000 1.930 129 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 129 A C 2.346 179.951 177.584 0.036 0.000 1.175 129 A CA 1.673 53.730 52.037 0.034 0.000 0.627 129 A CB -1.219 17.797 19.000 0.027 0.000 0.815 129 A HN 0.462 nan 8.150 nan 0.000 0.443 130 G N -0.233 108.589 108.800 0.037 0.000 2.422 130 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 130 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 130 G C 1.455 176.384 174.900 0.049 0.000 1.146 130 G CA 1.202 46.325 45.100 0.038 0.000 0.769 130 G HN 0.436 nan 8.290 nan 0.000 0.547 131 L N 0.973 122.230 121.223 0.058 0.000 2.083 131 L HA 0.044 4.384 4.340 -0.000 0.000 0.209 131 L C 2.860 179.768 176.870 0.065 0.000 1.083 131 L CA 2.082 56.964 54.840 0.069 0.000 0.752 131 L CB -0.379 41.724 42.059 0.075 0.000 0.899 131 L HN 0.163 nan 8.230 nan 0.000 0.433 132 S N -1.526 114.206 115.700 0.054 0.000 2.406 132 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 132 S C 1.877 176.504 174.600 0.046 0.000 1.030 132 S CA 1.055 59.284 58.200 0.049 0.000 0.958 132 S CB -0.055 63.170 63.200 0.041 0.000 0.811 132 S HN 0.481 nan 8.310 nan 0.000 0.489 133 S N 1.582 117.306 115.700 0.041 0.000 2.481 133 S HA 0.222 4.692 4.470 -0.000 0.000 0.231 133 S C 0.828 175.451 174.600 0.039 0.000 0.996 133 S CA 0.311 58.532 58.200 0.035 0.000 0.942 133 S CB -0.146 63.070 63.200 0.027 0.000 0.768 133 S HN 0.546 nan 8.310 nan 0.000 0.520 134 A N 2.357 125.207 122.820 0.050 0.000 2.320 134 A HA 0.537 4.857 4.320 -0.000 0.000 0.287 134 A C 0.451 178.082 177.584 0.078 0.000 1.181 134 A CA -0.389 51.683 52.037 0.058 0.000 0.831 134 A CB 0.213 19.254 19.000 0.068 0.000 1.102 134 A HN 0.281 nan 8.150 nan 0.000 0.513 135 T N 0.376 114.977 114.554 0.078 0.000 2.886 135 T HA 0.492 4.842 4.350 -0.000 0.000 0.292 135 T C -0.635 174.148 174.700 0.138 0.000 1.012 135 T CA -0.496 61.669 62.100 0.109 0.000 0.982 135 T CB 0.749 69.667 68.868 0.084 0.000 1.018 135 T HN 0.560 nan 8.240 nan 0.000 0.451 136 Y N 3.195 123.531 120.300 0.060 0.000 2.610 136 Y HA 0.353 4.903 4.550 -0.000 0.000 0.332 136 Y C 1.404 177.334 175.900 0.050 0.000 1.201 136 Y CA 1.177 59.316 58.100 0.064 0.000 1.465 136 Y CB 0.983 39.489 38.460 0.077 0.000 1.283 136 Y HN 0.945 nan 8.280 nan 0.000 0.563 137 S N 2.491 117.955 115.700 -0.393 0.000 2.649 137 S HA 0.331 4.801 4.470 -0.000 0.000 0.246 137 S C 0.775 175.193 174.600 -0.303 0.000 1.057 137 S CA 0.136 58.186 58.200 -0.251 0.000 1.051 137 S CB -0.271 62.845 63.200 -0.139 0.000 1.018 137 S HN 0.873 nan 8.310 nan 0.000 0.569 138 G N 1.979 110.425 108.800 -0.590 0.000 2.546 138 G HA2 0.586 4.546 3.960 -0.000 0.000 0.239 138 G HA3 0.586 4.546 3.960 -0.000 0.000 0.239 138 G C -2.662 172.264 174.900 0.044 0.000 1.476 138 G CA -1.279 43.695 45.100 -0.210 0.000 1.064 138 G HN 0.373 nan 8.290 nan 0.000 0.561 139 P HA 0.394 nan 4.420 nan 0.000 0.274 139 P C -0.092 177.342 177.300 0.222 0.000 1.246 139 P CA -0.165 63.014 63.100 0.132 0.000 0.795 139 P CB 0.557 32.305 31.700 0.079 0.000 1.006 140 A N 3.090 125.990 122.820 0.134 0.000 2.584 140 A HA 0.151 4.470 4.320 -0.000 0.000 0.239 140 A C -1.936 175.680 177.584 0.053 0.000 1.043 140 A CA -0.404 51.677 52.037 0.074 0.000 0.756 140 A CB -1.563 17.445 19.000 0.014 0.000 0.963 140 A HN 0.388 nan 8.150 nan 0.000 0.511 141 P HA 0.188 nan 4.420 nan 0.000 0.268 141 P C 0.471 177.699 177.300 -0.120 0.000 1.204 141 P CA -0.049 63.056 63.100 0.007 0.000 0.768 141 P CB 0.589 32.274 31.700 -0.024 0.000 0.842 142 R N 1.389 121.729 120.500 -0.265 0.000 2.223 142 R HA 0.108 4.448 4.340 -0.000 0.000 0.198 142 R C -0.002 175.881 176.300 -0.694 0.000 0.984 142 R CA 0.697 56.437 56.100 -0.600 0.000 1.018 142 R CB 0.125 29.830 30.300 -0.991 0.000 0.945 142 R HN 0.526 nan 8.270 nan 0.000 0.479 143 Y N -1.247 119.036 120.300 -0.029 0.000 2.485 143 Y HA 0.467 5.017 4.550 -0.000 0.000 0.345 143 Y C -0.331 175.517 175.900 -0.088 0.000 0.998 143 Y CA -1.180 56.891 58.100 -0.048 0.000 1.059 143 Y CB 1.768 40.188 38.460 -0.067 0.000 1.234 143 Y HN -0.372 nan 8.280 nan 0.000 0.461 144 V N 4.850 124.803 119.914 0.064 0.000 2.680 144 V HA 0.648 4.767 4.120 -0.000 0.000 0.309 144 V C -1.244 174.756 176.094 -0.156 0.000 1.052 144 V CA -0.779 61.448 62.300 -0.123 0.000 0.908 144 V CB 1.431 33.129 31.823 -0.208 0.000 1.001 144 V HN 0.627 nan 8.190 nan 0.000 0.431 145 I N 6.585 126.984 120.570 -0.286 0.000 2.498 145 I HA 0.522 4.692 4.170 -0.000 0.000 0.290 145 I C -0.654 175.386 176.117 -0.128 0.000 1.032 145 I CA -0.666 60.494 61.300 -0.233 0.000 1.073 145 I CB 1.832 39.553 38.000 -0.464 0.000 1.251 145 I HN 0.285 nan 8.210 nan 0.000 0.426 146 V N 7.075 126.904 119.914 -0.140 0.000 2.487 146 V HA 0.542 4.662 4.120 -0.000 0.000 0.298 146 V C -0.163 175.859 176.094 -0.119 0.000 1.028 146 V CA -0.431 61.759 62.300 -0.183 0.000 0.860 146 V CB 2.557 34.137 31.823 -0.405 0.000 0.991 146 V HN 0.472 nan 8.190 nan 0.000 0.427 147 I N 7.060 127.610 120.570 -0.034 0.000 2.468 147 I HA 0.393 4.563 4.170 -0.000 0.000 0.284 147 I C -2.595 173.502 176.117 -0.034 0.000 1.038 147 I CA -1.861 59.443 61.300 0.005 0.000 1.083 147 I CB 2.735 40.816 38.000 0.135 0.000 1.223 147 I HN 0.406 nan 8.210 nan 0.000 0.443 148 P HA 0.256 nan 4.420 nan 0.000 0.278 148 P C -0.789 176.518 177.300 0.011 0.000 1.238 148 P CA -0.271 62.798 63.100 -0.052 0.000 0.794 148 P CB 1.904 33.553 31.700 -0.085 0.000 0.955 149 V N 3.033 122.989 119.914 0.071 0.000 2.623 149 V HA 0.373 4.493 4.120 -0.000 0.000 0.304 149 V C 0.045 176.221 176.094 0.137 0.000 1.054 149 V CA -0.568 61.793 62.300 0.101 0.000 0.882 149 V CB 1.956 33.848 31.823 0.116 0.000 1.002 149 V HN 0.500 nan 8.190 nan 0.000 0.424 150 K N 4.573 125.020 120.400 0.079 0.000 2.358 150 K HA 0.517 4.837 4.320 -0.000 0.000 0.260 150 K C -0.463 176.190 176.600 0.088 0.000 0.956 150 K CA -0.750 55.593 56.287 0.093 0.000 0.834 150 K CB 1.039 33.576 32.500 0.062 0.000 1.102 150 K HN 0.539 nan 8.250 nan 0.000 0.431 151 K N 2.375 122.859 120.400 0.139 0.000 2.118 151 K HA 0.129 4.449 4.320 -0.000 0.000 0.264 151 K C 0.055 176.752 176.600 0.162 0.000 1.000 151 K CA -0.618 55.666 56.287 -0.006 0.000 0.929 151 K CB 0.849 33.126 32.500 -0.371 0.000 1.021 151 K HN 0.743 nan 8.250 nan 0.000 0.463 152 N N -0.598 118.154 118.700 0.086 0.000 2.447 152 N HA 0.219 4.959 4.740 -0.000 0.000 0.271 152 N C 0.784 176.451 175.510 0.262 0.000 1.226 152 N CA -0.263 52.888 53.050 0.169 0.000 0.980 152 N CB 0.386 38.932 38.487 0.098 0.000 1.206 152 N HN 0.431 nan 8.380 nan 0.000 0.558 153 A N -0.095 122.879 122.820 0.256 0.000 1.948 153 A HA -0.254 4.065 4.320 -0.000 0.000 0.220 153 A C 1.826 179.533 177.584 0.206 0.000 1.177 153 A CA 1.754 53.953 52.037 0.269 0.000 0.636 153 A CB -1.113 17.989 19.000 0.170 0.000 0.815 153 A HN 0.859 nan 8.150 nan 0.000 0.449 154 E N -1.285 118.998 120.200 0.138 0.000 2.058 154 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 154 E C 1.857 178.500 176.600 0.073 0.000 0.997 154 E CA 1.294 57.749 56.400 0.092 0.000 0.801 154 E CB -0.301 29.445 29.700 0.077 0.000 0.746 154 E HN 0.888 nan 8.360 nan 0.000 0.450 155 W N 0.464 121.674 121.300 -0.151 0.000 2.335 155 W HA -0.218 4.442 4.660 -0.000 0.000 0.311 155 W C 1.184 177.534 176.519 -0.281 0.000 1.213 155 W CA 1.291 58.442 57.345 -0.323 0.000 1.274 155 W CB -0.554 28.560 29.460 -0.578 0.000 1.148 155 W HN 0.181 nan 8.180 nan 0.000 0.498 156 W N 0.696 122.067 121.300 0.118 0.000 2.467 156 W HA -0.090 4.570 4.660 -0.000 0.000 0.275 156 W C 2.301 178.790 176.519 -0.049 0.000 1.239 156 W CA 0.999 58.357 57.345 0.022 0.000 1.266 156 W CB -0.906 28.633 29.460 0.133 0.000 1.112 156 W HN -0.042 nan 8.180 nan 0.000 0.576 157 N N 0.220 119.011 118.700 0.150 0.000 2.120 157 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 157 N C 0.913 176.413 175.510 -0.017 0.000 1.024 157 N CA 0.567 53.656 53.050 0.066 0.000 0.852 157 N CB -0.247 38.271 38.487 0.052 0.000 1.003 157 N HN -0.005 nan 8.380 nan 0.000 0.424 158 M N 1.428 120.960 119.600 -0.112 0.000 2.247 158 M HA -0.051 4.429 4.480 -0.000 0.000 0.318 158 M C 0.762 176.970 176.300 -0.153 0.000 1.054 158 M CA 0.064 55.259 55.300 -0.174 0.000 1.117 158 M CB 0.410 32.812 32.600 -0.330 0.000 1.515 158 M HN 0.172 nan 8.290 nan 0.000 0.442 159 S N 2.264 117.897 115.700 -0.113 0.000 2.593 159 S HA 0.204 4.674 4.470 -0.000 0.000 0.269 159 S C -2.057 172.493 174.600 -0.084 0.000 1.334 159 S CA -1.228 56.930 58.200 -0.070 0.000 1.015 159 S CB 0.521 63.695 63.200 -0.043 0.000 0.912 159 S HN 0.451 nan 8.310 nan 0.000 0.541 160 P HA -0.062 nan 4.420 nan 0.000 0.216 160 P C 0.965 178.288 177.300 0.038 0.000 1.150 160 P CA 1.222 64.340 63.100 0.030 0.000 0.837 160 P CB -0.020 31.704 31.700 0.039 0.000 0.786 161 E N -0.130 120.074 120.200 0.006 0.000 2.072 161 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 161 E C 1.977 178.563 176.600 -0.024 0.000 0.985 161 E CA 1.147 57.552 56.400 0.007 0.000 0.801 161 E CB -0.715 28.985 29.700 0.001 0.000 0.750 161 E HN 0.392 nan 8.360 nan 0.000 0.452 162 E N 0.296 120.455 120.200 -0.068 0.000 2.106 162 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 162 E C 2.101 178.591 176.600 -0.183 0.000 0.984 162 E CA 0.736 57.071 56.400 -0.107 0.000 0.806 162 E CB -0.001 29.625 29.700 -0.123 0.000 0.750 162 E HN 0.131 nan 8.360 nan 0.000 0.458 163 R N 0.222 120.548 120.500 -0.291 0.000 2.092 163 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 163 R C 2.455 178.578 176.300 -0.295 0.000 1.119 163 R CA 0.715 56.504 56.100 -0.518 0.000 0.970 163 R CB -0.284 29.575 30.300 -0.735 0.000 0.864 163 R HN 0.127 nan 8.270 nan 0.000 0.440 164 L N 1.578 122.771 121.223 -0.050 0.000 2.046 164 L HA -0.155 4.184 4.340 -0.000 0.000 0.208 164 L C 1.850 178.718 176.870 -0.004 0.000 1.077 164 L CA 1.870 56.746 54.840 0.061 0.000 0.747 164 L CB -0.243 41.932 42.059 0.193 0.000 0.896 164 L HN -0.071 nan 8.230 nan 0.000 0.432 165 K N -0.636 119.756 120.400 -0.012 0.000 2.057 165 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 165 K C 2.005 178.603 176.600 -0.003 0.000 1.049 165 K CA 1.527 57.812 56.287 -0.004 0.000 0.931 165 K CB -0.072 32.424 32.500 -0.008 0.000 0.714 165 K HN 0.351 nan 8.250 nan 0.000 0.440 166 E N 0.126 120.319 120.200 -0.011 0.000 2.110 166 E HA -0.154 4.195 4.350 -0.000 0.000 0.193 166 E C 1.874 178.491 176.600 0.029 0.000 0.988 166 E CA 1.008 57.435 56.400 0.045 0.000 0.804 166 E CB -0.061 29.740 29.700 0.168 0.000 0.745 166 E HN 0.289 nan 8.360 nan 0.000 0.458 167 M N 0.525 120.092 119.600 -0.055 0.000 2.319 167 M HA -0.046 4.434 4.480 -0.000 0.000 0.265 167 M C 1.776 178.095 176.300 0.031 0.000 1.068 167 M CA 1.049 56.291 55.300 -0.097 0.000 1.118 167 M CB -0.673 31.737 32.600 -0.316 0.000 1.395 167 M HN 0.107 nan 8.290 nan 0.000 0.435 168 E N -0.359 119.861 120.200 0.033 0.000 2.107 168 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 168 E C 2.125 178.756 176.600 0.051 0.000 0.982 168 E CA 0.895 57.326 56.400 0.053 0.000 0.809 168 E CB 0.032 29.758 29.700 0.044 0.000 0.756 168 E HN 0.232 nan 8.360 nan 0.000 0.459 169 V N 0.828 120.768 119.914 0.044 0.000 2.343 169 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 169 V C 2.228 178.347 176.094 0.041 0.000 1.051 169 V CA 2.234 64.554 62.300 0.033 0.000 1.036 169 V CB -0.594 31.243 31.823 0.025 0.000 0.654 169 V HN 0.332 nan 8.190 nan 0.000 0.451 170 H N 0.598 119.642 119.070 -0.044 0.000 2.319 170 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 170 H C 2.306 177.615 175.328 -0.031 0.000 1.092 170 H CA 2.383 58.395 56.048 -0.061 0.000 1.302 170 H CB -0.115 29.591 29.762 -0.094 0.000 1.373 170 H HN 0.384 nan 8.280 nan 0.000 0.497 171 T N -0.836 113.798 114.554 0.133 0.000 2.942 171 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 171 T C 1.893 176.614 174.700 0.035 0.000 1.062 171 T CA 1.280 63.440 62.100 0.101 0.000 1.139 171 T CB -0.284 68.663 68.868 0.132 0.000 0.883 171 T HN 0.428 nan 8.240 nan 0.000 0.468 172 T N 2.722 117.289 114.554 0.022 0.000 2.622 172 T HA -0.077 4.272 4.350 -0.000 0.000 0.266 172 T C -0.295 174.409 174.700 0.005 0.000 1.047 172 T CA 1.349 63.457 62.100 0.013 0.000 1.159 172 T CB -1.145 67.729 68.868 0.009 0.000 0.863 172 T HN 0.416 nan 8.240 nan 0.000 0.422 173 P HA 0.064 nan 4.420 nan 0.000 0.241 173 P C 1.213 178.574 177.300 0.101 0.000 1.191 173 P CA 0.987 64.100 63.100 0.022 0.000 0.771 173 P CB -0.280 31.422 31.700 0.003 0.000 0.929 174 T N -3.400 111.185 114.554 0.053 0.000 3.051 174 T HA 0.117 4.467 4.350 -0.000 0.000 0.255 174 T C 1.946 176.753 174.700 0.178 0.000 1.085 174 T CA 0.019 62.195 62.100 0.127 0.000 1.109 174 T CB -0.970 67.844 68.868 -0.089 0.000 0.921 174 T HN -0.030 nan 8.240 nan 0.000 0.488 175 L N 1.239 122.518 121.223 0.094 0.000 2.042 175 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 175 L C 3.272 180.169 176.870 0.045 0.000 1.076 175 L CA 1.443 56.328 54.840 0.075 0.000 0.749 175 L CB -0.797 41.290 42.059 0.047 0.000 0.893 175 L HN 0.394 nan 8.230 nan 0.000 0.432 176 A N -0.833 121.967 122.820 -0.032 0.000 2.024 176 A HA -0.225 4.094 4.320 -0.000 0.000 0.220 176 A C 1.869 179.324 177.584 -0.216 0.000 1.164 176 A CA 1.423 53.357 52.037 -0.171 0.000 0.643 176 A CB -0.754 18.060 19.000 -0.311 0.000 0.806 176 A HN 0.460 nan 8.150 nan 0.000 0.451 177 Y N -0.403 119.893 120.300 -0.007 0.000 2.546 177 Y HA 0.139 4.689 4.550 -0.000 0.000 0.287 177 Y C 1.810 177.750 175.900 0.066 0.000 1.158 177 Y CA 0.346 58.451 58.100 0.010 0.000 1.307 177 Y CB -0.249 38.198 38.460 -0.022 0.000 1.036 177 Y HN 0.190 nan 8.280 nan 0.000 0.532 178 L N -0.374 120.964 121.223 0.192 0.000 2.362 178 L HA -0.145 4.195 4.340 -0.000 0.000 0.219 178 L C 2.239 179.211 176.870 0.171 0.000 1.134 178 L CA 0.737 55.698 54.840 0.201 0.000 0.807 178 L CB -0.578 41.580 42.059 0.165 0.000 0.927 178 L HN 0.249 nan 8.230 nan 0.000 0.447 179 V N -3.741 116.211 119.914 0.063 0.000 2.759 179 V HA -0.096 4.024 4.120 -0.000 0.000 0.256 179 V C 1.679 177.657 176.094 -0.194 0.000 1.080 179 V CA 1.690 63.962 62.300 -0.047 0.000 1.101 179 V CB -0.468 31.309 31.823 -0.078 0.000 0.698 179 V HN 0.440 nan 8.190 nan 0.000 0.477 180 N N -0.537 118.152 118.700 -0.019 0.000 2.317 180 N HA 0.263 5.003 4.740 -0.000 0.000 0.199 180 N C -0.109 175.592 175.510 0.319 0.000 1.145 180 N CA 0.475 53.526 53.050 0.001 0.000 0.882 180 N CB 1.760 40.300 38.487 0.090 0.000 1.113 180 N HN 0.436 nan 8.380 nan 0.000 0.486 181 V N 1.811 121.981 119.914 0.426 0.000 2.577 181 V HA 0.339 4.459 4.120 -0.000 0.000 0.303 181 V C -0.377 175.976 176.094 0.432 0.000 1.042 181 V CA -0.967 61.604 62.300 0.452 0.000 0.872 181 V CB 2.450 34.508 31.823 0.393 0.000 0.998 181 V HN -0.106 nan 8.190 nan 0.000 0.423 182 K N 4.551 125.134 120.400 0.305 0.000 2.172 182 K HA 0.713 5.033 4.320 -0.000 0.000 0.276 182 K C -0.242 176.513 176.600 0.260 0.000 1.013 182 K CA -0.690 55.713 56.287 0.194 0.000 0.913 182 K CB 1.555 34.054 32.500 -0.001 0.000 1.055 182 K HN 0.796 nan 8.250 nan 0.000 0.461 183 R N 0.988 121.624 120.500 0.227 0.000 2.807 183 R HA 0.538 4.878 4.340 -0.000 0.000 0.276 183 R C -1.178 175.163 176.300 0.069 0.000 0.979 183 R CA -1.189 54.995 56.100 0.139 0.000 0.928 183 R CB 1.823 32.280 30.300 0.262 0.000 1.191 183 R HN 0.405 nan 8.270 nan 0.000 0.471 184 K N 2.178 122.571 120.400 -0.012 0.000 2.553 184 K HA 0.310 4.630 4.320 -0.000 0.000 0.250 184 K C -1.902 174.649 176.600 -0.081 0.000 0.953 184 K CA -0.883 55.397 56.287 -0.011 0.000 0.800 184 K CB 1.934 34.473 32.500 0.066 0.000 1.243 184 K HN 0.531 nan 8.250 nan 0.000 0.435 185 L N 4.889 126.017 121.223 -0.159 0.000 2.282 185 L HA 0.492 4.831 4.340 -0.000 0.000 0.288 185 L C -1.705 175.031 176.870 -0.224 0.000 1.033 185 L CA -0.095 54.661 54.840 -0.141 0.000 0.807 185 L CB 0.628 42.598 42.059 -0.148 0.000 1.209 185 L HN 0.553 nan 8.230 nan 0.000 0.423 186 Y N 2.905 123.193 120.300 -0.020 0.000 2.468 186 Y HA 0.535 5.085 4.550 -0.000 0.000 0.342 186 Y C -0.511 175.387 175.900 -0.004 0.000 1.021 186 Y CA -0.644 57.499 58.100 0.072 0.000 1.079 186 Y CB 1.537 40.087 38.460 0.149 0.000 1.226 186 Y HN 0.561 nan 8.280 nan 0.000 0.460 187 H N -0.243 119.004 119.070 0.295 0.000 2.459 187 H HA 0.419 4.975 4.556 -0.000 0.000 0.332 187 H C -0.094 175.282 175.328 0.081 0.000 1.094 187 H CA -0.493 55.661 56.048 0.178 0.000 1.224 187 H CB 1.892 31.745 29.762 0.153 0.000 1.449 187 H HN 0.633 nan 8.280 nan 0.000 0.484 188 S N 0.794 116.516 115.700 0.037 0.000 2.589 188 S HA 0.043 4.513 4.470 -0.000 0.000 0.235 188 S C 0.201 174.783 174.600 -0.031 0.000 1.051 188 S CA -0.205 58.009 58.200 0.023 0.000 0.978 188 S CB 0.508 63.706 63.200 -0.003 0.000 0.929 188 S HN 0.667 nan 8.310 nan 0.000 0.523 189 T N 2.169 116.662 114.554 -0.103 0.000 2.866 189 T HA 0.356 4.705 4.350 -0.000 0.000 0.293 189 T C 1.418 176.079 174.700 -0.066 0.000 1.005 189 T CA 1.104 63.134 62.100 -0.116 0.000 1.162 189 T CB 0.319 69.070 68.868 -0.195 0.000 0.968 189 T HN 0.549 nan 8.240 nan 0.000 0.530 190 G N 2.366 111.129 108.800 -0.062 0.000 2.284 190 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.247 190 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.247 190 G C 0.787 175.681 174.900 -0.010 0.000 1.012 190 G CA 0.350 45.426 45.100 -0.039 0.000 0.618 190 G HN 0.651 nan 8.290 nan 0.000 0.521 191 L N -0.519 120.710 121.223 0.010 0.000 2.463 191 L HA 0.413 4.753 4.340 -0.000 0.000 0.219 191 L C 0.805 177.684 176.870 0.015 0.000 1.088 191 L CA 0.614 55.475 54.840 0.034 0.000 0.849 191 L CB 0.165 42.279 42.059 0.093 0.000 1.012 191 L HN 0.261 nan 8.230 nan 0.000 0.468 192 D N -1.673 118.726 120.400 -0.002 0.000 2.692 192 D HA 0.100 4.740 4.640 -0.000 0.000 0.303 192 D C -1.013 175.270 176.300 -0.029 0.000 1.278 192 D CA -0.398 53.594 54.000 -0.014 0.000 0.852 192 D CB 1.613 42.409 40.800 -0.007 0.000 1.375 192 D HN -0.222 nan 8.370 nan 0.000 0.453 193 D N 0.315 120.694 120.400 -0.035 0.000 2.413 193 D HA 0.122 4.762 4.640 -0.000 0.000 0.237 193 D C 0.161 176.441 176.300 -0.033 0.000 1.171 193 D CA 0.535 54.513 54.000 -0.036 0.000 0.839 193 D CB 0.350 41.126 40.800 -0.040 0.000 0.950 193 D HN 0.088 nan 8.370 nan 0.000 0.499 194 T N -1.326 113.206 114.554 -0.037 0.000 2.838 194 T HA 0.181 4.531 4.350 -0.000 0.000 0.292 194 T C -0.025 174.632 174.700 -0.073 0.000 1.113 194 T CA -0.617 61.463 62.100 -0.033 0.000 1.008 194 T CB 1.964 70.814 68.868 -0.030 0.000 1.259 194 T HN -0.308 nan 8.240 nan 0.000 0.520 195 D N -0.202 120.133 120.400 -0.108 0.000 2.323 195 D HA 0.267 4.907 4.640 -0.000 0.000 0.218 195 D C -0.210 175.634 176.300 -0.760 0.000 0.973 195 D CA 0.952 54.719 54.000 -0.389 0.000 0.890 195 D CB 0.441 41.051 40.800 -0.317 0.000 1.011 195 D HN 0.386 nan 8.370 nan 0.000 0.499 196 F N -0.216 119.751 119.950 0.028 0.000 2.613 196 F HA 0.477 5.004 4.527 -0.000 0.000 0.310 196 F C -0.487 175.283 175.800 -0.050 0.000 1.085 196 F CA -1.036 56.946 58.000 -0.030 0.000 0.945 196 F CB 1.761 40.706 39.000 -0.091 0.000 1.298 196 F HN -0.393 nan 8.300 nan 0.000 0.455 197 I N 1.497 122.156 120.570 0.148 0.000 2.382 197 I HA 0.390 4.560 4.170 -0.000 0.000 0.286 197 I C -0.387 175.748 176.117 0.030 0.000 1.002 197 I CA -0.575 60.711 61.300 -0.024 0.000 1.135 197 I CB 1.916 39.775 38.000 -0.234 0.000 1.288 197 I HN 0.644 nan 8.210 nan 0.000 0.448 198 T N 2.565 117.092 114.554 -0.045 0.000 2.837 198 T HA 0.532 4.882 4.350 -0.000 0.000 0.285 198 T C -0.915 173.610 174.700 -0.292 0.000 0.984 198 T CA -0.629 61.381 62.100 -0.150 0.000 1.049 198 T CB 1.374 70.233 68.868 -0.015 0.000 0.947 198 T HN 0.438 nan 8.240 nan 0.000 0.472 199 Y N 2.802 122.696 120.300 -0.675 0.000 2.373 199 Y HA 0.640 5.190 4.550 -0.000 0.000 0.336 199 Y C -2.161 173.318 175.900 -0.702 0.000 0.979 199 Y CA -1.889 55.961 58.100 -0.415 0.000 1.080 199 Y CB 1.362 39.865 38.460 0.072 0.000 1.190 199 Y HN 0.731 nan 8.280 nan 0.000 0.446 200 F N 3.313 122.932 119.950 -0.551 0.000 2.565 200 F HA 0.559 5.086 4.527 -0.000 0.000 0.313 200 F C -0.615 174.856 175.800 -0.548 0.000 1.091 200 F CA -0.932 56.849 58.000 -0.366 0.000 0.915 200 F CB 2.254 41.149 39.000 -0.176 0.000 1.208 200 F HN 0.384 nan 8.300 nan 0.000 0.453 201 E N 0.621 120.765 120.200 -0.093 0.000 2.266 201 E HA 0.666 5.016 4.350 -0.000 0.000 0.268 201 E C -1.082 175.556 176.600 0.062 0.000 0.879 201 E CA -0.908 55.450 56.400 -0.070 0.000 0.762 201 E CB 2.802 32.476 29.700 -0.044 0.000 1.199 201 E HN 0.564 nan 8.360 nan 0.000 0.422 202 T N 0.620 115.237 114.554 0.104 0.000 2.885 202 T HA 0.129 4.479 4.350 -0.000 0.000 0.322 202 T C -0.952 173.921 174.700 0.287 0.000 1.387 202 T CA -0.496 61.751 62.100 0.245 0.000 1.041 202 T CB 1.595 70.600 68.868 0.228 0.000 1.287 202 T HN 0.432 nan 8.240 nan 0.000 0.491 203 D N 0.963 121.552 120.400 0.315 0.000 2.360 203 D HA 0.200 4.840 4.640 -0.000 0.000 0.210 203 D C -0.242 176.252 176.300 0.324 0.000 1.047 203 D CA 0.113 54.283 54.000 0.284 0.000 0.854 203 D CB 0.456 41.372 40.800 0.193 0.000 0.936 203 D HN 0.391 nan 8.370 nan 0.000 0.514 204 D N 0.388 120.941 120.400 0.255 0.000 2.432 204 D HA 0.129 4.769 4.640 -0.000 0.000 0.265 204 D C 1.015 177.392 176.300 0.129 0.000 1.160 204 D CA -0.294 53.806 54.000 0.167 0.000 0.911 204 D CB 0.532 41.410 40.800 0.131 0.000 1.052 204 D HN 0.077 nan 8.370 nan 0.000 0.508 205 L N 1.555 122.797 121.223 0.031 0.000 2.291 205 L HA -0.066 4.274 4.340 -0.000 0.000 0.214 205 L C 2.071 178.962 176.870 0.034 0.000 1.120 205 L CA 0.800 55.624 54.840 -0.026 0.000 0.799 205 L CB -0.049 41.858 42.059 -0.254 0.000 0.925 205 L HN 0.309 nan 8.230 nan 0.000 0.446 206 T N -0.077 114.494 114.554 0.028 0.000 2.777 206 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 206 T C 2.066 176.799 174.700 0.054 0.000 1.040 206 T CA 1.309 63.426 62.100 0.028 0.000 1.141 206 T CB -0.150 68.731 68.868 0.023 0.000 0.868 206 T HN 0.451 nan 8.240 nan 0.000 0.444 207 A N 0.935 123.815 122.820 0.101 0.000 1.908 207 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 207 A C 2.007 179.636 177.584 0.074 0.000 1.181 207 A CA 1.365 53.500 52.037 0.163 0.000 0.627 207 A CB -1.002 18.124 19.000 0.209 0.000 0.818 207 A HN 0.470 nan 8.150 nan 0.000 0.445 208 F N 1.263 121.172 119.950 -0.067 0.000 2.134 208 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 208 F C 2.044 177.699 175.800 -0.241 0.000 1.097 208 F CA 1.893 59.780 58.000 -0.188 0.000 1.264 208 F CB -0.388 38.512 39.000 -0.167 0.000 1.001 208 F HN 0.404 nan 8.300 nan 0.000 0.479 209 N N 0.131 118.764 118.700 -0.111 0.000 2.120 209 N HA -0.218 4.522 4.740 -0.000 0.000 0.188 209 N C 1.412 176.773 175.510 -0.248 0.000 1.024 209 N CA 2.099 55.045 53.050 -0.173 0.000 0.852 209 N CB -0.466 37.981 38.487 -0.067 0.000 1.003 209 N HN 0.402 nan 8.380 nan 0.000 0.424 210 N N -0.619 117.972 118.700 -0.182 0.000 2.142 210 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 210 N C 1.528 176.794 175.510 -0.407 0.000 1.023 210 N CA 0.927 53.893 53.050 -0.141 0.000 0.852 210 N CB -0.152 38.392 38.487 0.094 0.000 0.998 210 N HN 0.186 nan 8.380 nan 0.000 0.424 211 L N 0.836 121.530 121.223 -0.882 0.000 1.990 211 L HA -0.159 4.181 4.340 -0.000 0.000 0.213 211 L C 1.954 178.312 176.870 -0.852 0.000 1.072 211 L CA 1.751 55.759 54.840 -1.387 0.000 0.755 211 L CB -0.517 40.685 42.059 -1.428 0.000 0.889 211 L HN 0.207 nan 8.230 nan 0.000 0.432 212 M N -0.965 118.149 119.600 -0.811 0.000 2.149 212 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 212 M C 2.383 178.460 176.300 -0.372 0.000 1.064 212 M CA 1.692 56.637 55.300 -0.591 0.000 1.102 212 M CB -1.113 31.159 32.600 -0.546 0.000 1.369 212 M HN 0.360 nan 8.290 nan 0.000 0.408 213 L N -0.901 120.134 121.223 -0.313 0.000 2.093 213 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 213 L C 2.475 179.239 176.870 -0.177 0.000 1.085 213 L CA 0.811 55.531 54.840 -0.200 0.000 0.755 213 L CB -0.630 41.342 42.059 -0.145 0.000 0.904 213 L HN 0.245 nan 8.230 nan 0.000 0.435 214 S N -0.062 115.513 115.700 -0.209 0.000 2.382 214 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 214 S C 1.848 176.343 174.600 -0.175 0.000 1.027 214 S CA 1.015 59.127 58.200 -0.146 0.000 0.991 214 S CB -0.154 62.993 63.200 -0.089 0.000 0.823 214 S HN 0.169 nan 8.310 nan 0.000 0.469 215 L N 1.459 122.530 121.223 -0.254 0.000 2.095 215 L HA 0.182 4.522 4.340 -0.000 0.000 0.204 215 L C 2.579 179.351 176.870 -0.164 0.000 1.080 215 L CA 1.379 56.077 54.840 -0.237 0.000 0.759 215 L CB -1.619 40.258 42.059 -0.302 0.000 0.914 215 L HN 0.284 nan 8.230 nan 0.000 0.439 216 A N -1.251 121.473 122.820 -0.160 0.000 1.978 216 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 216 A C 1.556 179.087 177.584 -0.089 0.000 1.170 216 A CA 0.895 52.862 52.037 -0.116 0.000 0.636 216 A CB -0.405 18.527 19.000 -0.114 0.000 0.810 216 A HN 0.490 nan 8.150 nan 0.000 0.448 230 P HA 0.566 nan 4.420 nan 0.000 0.300 230 P C -1.581 175.710 177.300 -0.016 0.000 1.356 230 P CA 0.166 63.267 63.100 0.003 0.000 0.823 230 P CB 1.011 32.724 31.700 0.022 0.000 0.934 231 T N 1.910 116.456 114.554 -0.013 0.000 2.806 231 T HA 0.348 4.698 4.350 -0.000 0.000 0.290 231 T C 0.136 174.805 174.700 -0.051 0.000 0.966 231 T CA 0.019 62.105 62.100 -0.024 0.000 1.060 231 T CB 0.554 69.420 68.868 -0.003 0.000 0.927 231 T HN 0.292 nan 8.240 nan 0.000 0.485 232 T N 4.204 118.695 114.554 -0.104 0.000 2.758 232 T HA 0.519 4.869 4.350 -0.000 0.000 0.285 232 T C -0.674 173.967 174.700 -0.099 0.000 0.981 232 T CA -0.599 61.417 62.100 -0.140 0.000 0.965 232 T CB 0.748 69.416 68.868 -0.334 0.000 0.927 232 T HN 0.334 nan 8.240 nan 0.000 0.448 233 L N 3.538 124.746 121.223 -0.024 0.000 2.333 233 L HA 0.885 5.225 4.340 -0.000 0.000 0.280 233 L C -0.019 176.925 176.870 0.124 0.000 1.004 233 L CA 0.145 54.991 54.840 0.011 0.000 0.820 233 L CB 1.128 43.171 42.059 -0.027 0.000 1.247 233 L HN 0.754 nan 8.230 nan 0.000 0.416 234 G N 1.661 110.578 108.800 0.195 0.000 2.727 234 G HA2 0.661 4.621 3.960 -0.000 0.000 0.289 234 G HA3 0.661 4.621 3.960 -0.000 0.000 0.289 234 G C -1.284 173.774 174.900 0.264 0.000 1.418 234 G CA -0.096 45.170 45.100 0.277 0.000 0.818 234 G HN 0.700 nan 8.290 nan 0.000 0.486 235 T N -1.730 112.973 114.554 0.249 0.000 2.912 235 T HA 0.703 5.053 4.350 -0.000 0.000 0.288 235 T C -0.267 174.418 174.700 -0.026 0.000 1.030 235 T CA -0.603 61.553 62.100 0.093 0.000 1.020 235 T CB 1.738 70.663 68.868 0.095 0.000 1.056 235 T HN 0.391 nan 8.240 nan 0.000 0.480 236 I N 3.558 123.960 120.570 -0.280 0.000 2.342 236 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 236 I C 0.326 176.055 176.117 -0.646 0.000 1.010 236 I CA -0.534 60.609 61.300 -0.262 0.000 1.308 236 I CB 0.351 38.275 38.000 -0.127 0.000 1.400 236 I HN 0.616 nan 8.210 nan 0.000 0.488 237 H N 2.800 121.786 119.070 -0.140 0.000 2.966 237 H HA 0.279 4.835 4.556 -0.000 0.000 0.330 237 H C -0.534 174.691 175.328 -0.171 0.000 1.292 237 H CA -0.887 55.082 56.048 -0.131 0.000 1.127 237 H CB 1.768 31.463 29.762 -0.111 0.000 1.863 237 H HN 0.520 nan 8.280 nan 0.000 0.543 238 S N 0.844 116.551 115.700 0.011 0.000 2.572 238 S HA 0.061 4.531 4.470 -0.000 0.000 0.279 238 S C -1.869 172.682 174.600 -0.082 0.000 1.341 238 S CA -0.783 57.386 58.200 -0.052 0.000 1.043 238 S CB 1.385 64.567 63.200 -0.031 0.000 0.887 238 S HN 0.322 nan 8.310 nan 0.000 0.516 239 P HA -0.169 nan 4.420 nan 0.000 0.215 239 P C 1.477 178.710 177.300 -0.112 0.000 1.153 239 P CA 1.731 64.748 63.100 -0.138 0.000 0.853 239 P CB -0.072 31.586 31.700 -0.069 0.000 0.788 240 E N -0.505 119.657 120.200 -0.063 0.000 2.150 240 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 240 E C 1.225 177.782 176.600 -0.072 0.000 0.985 240 E CA 1.191 57.561 56.400 -0.051 0.000 0.814 240 E CB -0.873 28.814 29.700 -0.022 0.000 0.752 240 E HN 0.134 nan 8.360 nan 0.000 0.466 241 D N 0.997 121.350 120.400 -0.078 0.000 2.117 241 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 241 D C 2.194 178.387 176.300 -0.180 0.000 0.982 241 D CA 1.284 55.219 54.000 -0.108 0.000 0.828 241 D CB -0.202 40.546 40.800 -0.087 0.000 0.967 241 D HN 0.122 nan 8.370 nan 0.000 0.464 242 V N 1.703 121.500 119.914 -0.195 0.000 2.252 242 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 242 V C 2.472 178.432 176.094 -0.224 0.000 1.056 242 V CA 1.144 63.305 62.300 -0.231 0.000 1.022 242 V CB -0.351 31.326 31.823 -0.243 0.000 0.641 242 V HN 0.191 nan 8.190 nan 0.000 0.445 243 I N -0.125 120.312 120.570 -0.221 0.000 2.226 243 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 243 I C 2.426 178.499 176.117 -0.074 0.000 1.100 243 I CA 1.683 62.868 61.300 -0.193 0.000 1.374 243 I CB -1.268 36.646 38.000 -0.142 0.000 1.057 243 I HN 0.372 nan 8.210 nan 0.000 0.413 244 K N 0.984 121.347 120.400 -0.062 0.000 2.063 244 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 244 K C 2.206 178.795 176.600 -0.019 0.000 1.048 244 K CA 1.682 57.954 56.287 -0.026 0.000 0.928 244 K CB -0.240 32.236 32.500 -0.039 0.000 0.713 244 K HN 0.317 nan 8.250 nan 0.000 0.442 245 A N 0.855 123.636 122.820 -0.064 0.000 2.019 245 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 245 A C 1.958 179.553 177.584 0.017 0.000 1.164 245 A CA 1.255 53.262 52.037 -0.051 0.000 0.644 245 A CB -0.416 18.509 19.000 -0.125 0.000 0.805 245 A HN 0.184 nan 8.150 nan 0.000 0.449 246 L N -1.474 119.766 121.223 0.029 0.000 2.375 246 L HA 0.056 4.396 4.340 -0.000 0.000 0.215 246 L C 2.827 179.917 176.870 0.367 0.000 1.108 246 L CA 0.584 55.500 54.840 0.127 0.000 0.830 246 L CB -0.265 41.773 42.059 -0.035 0.000 0.959 246 L HN 0.381 nan 8.230 nan 0.000 0.457 247 A N -0.576 122.415 122.820 0.286 0.000 1.929 247 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 247 A C 1.172 178.823 177.584 0.111 0.000 1.176 247 A CA 0.727 52.941 52.037 0.294 0.000 0.628 247 A CB -0.299 18.800 19.000 0.165 0.000 0.816 247 A HN 0.320 nan 8.150 nan 0.000 0.444 248 D N 0.000 120.451 120.400 0.085 0.000 6.856 248 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 248 D CA 0.000 54.023 54.000 0.038 0.000 0.868 248 D CB 0.000 40.817 40.800 0.028 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683