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 1geq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKDGSLIPY LTAGDPDKQS TLNFLLALDE YAGAIELGIP FSDPIADGKT DATA SEQUENCE IQESHYRALK NGFKLREAFW IVKEFRRHSS TPIVLMTYYN PIYRAGVRNF DATA SEQUENCE LAEAKASGVD GILVVDLPVF HAKEFTEIAR EEGIKTVFLA APNTPDERLK DATA SEQUENCE VIDDMTTGFV YLVSLYGTTX XXEEIPKTAY DLLRRAKRIC RNKVAVGFGV DATA SEQUENCE SKREHVVSLL KEGANGVVVG SALVKIIGEK GREATEFLKK KVEELLGI 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 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.094 0.000 0.988 1 M CB 0.000 32.677 32.600 0.128 0.000 1.302 2 F N 0.033 119.961 119.950 -0.037 0.000 2.629 2 F HA 0.849 5.376 4.527 -0.001 0.000 0.316 2 F C -0.428 175.343 175.800 -0.048 0.000 1.081 2 F CA -1.316 56.648 58.000 -0.060 0.000 0.954 2 F CB 0.694 39.611 39.000 -0.138 0.000 1.337 2 F HN -0.114 nan 8.300 nan 0.000 0.474 3 K N 1.125 121.660 120.400 0.226 0.000 2.355 3 K HA 0.120 4.440 4.320 -0.001 0.000 0.270 3 K C -0.827 175.901 176.600 0.213 0.000 1.003 3 K CA -0.423 55.947 56.287 0.138 0.000 0.957 3 K CB 0.240 32.800 32.500 0.099 0.000 0.939 3 K HN 0.511 nan 8.250 nan 0.000 0.482 4 D N 0.570 121.039 120.400 0.116 0.000 2.443 4 D HA 0.085 4.724 4.640 -0.001 0.000 0.239 4 D C 1.208 177.573 176.300 0.107 0.000 1.136 4 D CA 1.256 55.330 54.000 0.124 0.000 0.879 4 D CB 0.872 41.712 40.800 0.065 0.000 1.195 4 D HN 0.765 nan 8.370 nan 0.000 0.443 5 G N 1.381 110.240 108.800 0.099 0.000 2.143 5 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.249 5 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.249 5 G C 0.423 175.336 174.900 0.021 0.000 0.981 5 G CA 0.273 45.405 45.100 0.052 0.000 0.665 5 G HN 0.496 nan 8.290 nan 0.000 0.528 6 S N -0.393 115.313 115.700 0.010 0.000 2.576 6 S HA 0.584 5.054 4.470 -0.001 0.000 0.276 6 S C 0.175 174.673 174.600 -0.171 0.000 1.339 6 S CA -0.262 57.893 58.200 -0.075 0.000 1.039 6 S CB 1.650 64.781 63.200 -0.115 0.000 0.902 6 S HN 0.511 nan 8.310 nan 0.000 0.516 7 L N 3.258 124.408 121.223 -0.122 0.000 2.307 7 L HA 0.551 4.891 4.340 -0.001 0.000 0.282 7 L C -0.854 175.911 176.870 -0.175 0.000 1.051 7 L CA 0.104 54.869 54.840 -0.125 0.000 0.804 7 L CB 0.851 42.879 42.059 -0.051 0.000 1.197 7 L HN 0.574 nan 8.230 nan 0.000 0.431 8 I N 6.539 126.978 120.570 -0.218 0.000 2.437 8 I HA 0.333 4.503 4.170 -0.001 0.000 0.279 8 I C -2.264 173.782 176.117 -0.118 0.000 1.028 8 I CA -1.767 59.394 61.300 -0.231 0.000 1.142 8 I CB 1.462 39.215 38.000 -0.413 0.000 1.266 8 I HN 0.442 nan 8.210 nan 0.000 0.461 9 P HA 0.073 nan 4.420 nan 0.000 0.275 9 P C -1.409 175.885 177.300 -0.009 0.000 1.228 9 P CA -0.016 63.066 63.100 -0.029 0.000 0.786 9 P CB 0.433 32.112 31.700 -0.035 0.000 0.927 10 Y N 3.342 123.610 120.300 -0.053 0.000 2.409 10 Y HA 0.680 5.230 4.550 -0.001 0.000 0.343 10 Y C -1.661 174.226 175.900 -0.022 0.000 0.973 10 Y CA -0.728 57.351 58.100 -0.036 0.000 1.064 10 Y CB 1.081 39.537 38.460 -0.007 0.000 1.207 10 Y HN 0.192 nan 8.280 nan 0.000 0.452 11 L N 4.951 125.524 121.223 -1.083 0.000 2.434 11 L HA 0.468 4.808 4.340 -0.001 0.000 0.260 11 L C -0.689 175.659 176.870 -0.870 0.000 0.983 11 L CA -1.013 53.411 54.840 -0.693 0.000 0.820 11 L CB 2.782 44.677 42.059 -0.273 0.000 1.361 11 L HN 0.601 nan 8.230 nan 0.000 0.410 12 T N 1.735 116.035 114.554 -0.424 0.000 2.771 12 T HA 0.463 4.813 4.350 -0.001 0.000 0.291 12 T C 0.275 174.805 174.700 -0.283 0.000 0.954 12 T CA -0.374 61.546 62.100 -0.300 0.000 1.045 12 T CB 1.404 70.200 68.868 -0.120 0.000 0.917 12 T HN 0.621 nan 8.240 nan 0.000 0.484 13 A N 2.351 124.948 122.820 -0.372 0.000 2.488 13 A HA 0.529 4.849 4.320 -0.001 0.000 0.249 13 A C 1.526 178.786 177.584 -0.541 0.000 1.083 13 A CA 0.261 52.074 52.037 -0.372 0.000 0.768 13 A CB -0.726 18.051 19.000 -0.372 0.000 1.017 13 A HN 1.569 nan 8.150 nan 0.000 0.496 14 G N 1.566 110.263 108.800 -0.171 0.000 2.143 14 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.249 14 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.249 14 G C -0.142 174.746 174.900 -0.019 0.000 0.981 14 G CA 0.497 45.590 45.100 -0.011 0.000 0.665 14 G HN 1.121 nan 8.290 nan 0.000 0.528 15 D N 0.231 120.617 120.400 -0.023 0.000 2.441 15 D HA 0.506 5.146 4.640 -0.001 0.000 0.231 15 D C -0.424 175.972 176.300 0.161 0.000 1.073 15 D CA -2.032 51.997 54.000 0.048 0.000 0.850 15 D CB 1.589 42.405 40.800 0.026 0.000 1.062 15 D HN 0.122 nan 8.370 nan 0.000 0.524 16 P HA 0.069 nan 4.420 nan 0.000 0.235 16 P C -0.755 176.574 177.300 0.050 0.000 1.177 16 P CA 0.387 63.537 63.100 0.084 0.000 0.785 16 P CB 0.438 32.194 31.700 0.093 0.000 0.885 17 D N -2.319 118.094 120.400 0.023 0.000 2.622 17 D HA 0.121 4.761 4.640 -0.001 0.000 0.255 17 D C 0.919 177.224 176.300 0.009 0.000 1.246 17 D CA -0.965 53.046 54.000 0.017 0.000 0.795 17 D CB 0.748 41.541 40.800 -0.012 0.000 1.369 17 D HN -0.234 nan 8.370 nan 0.000 0.425 18 K N -0.235 120.187 120.400 0.036 0.000 2.152 18 K HA -0.289 4.030 4.320 -0.001 0.000 0.206 18 K C 1.630 178.305 176.600 0.125 0.000 1.048 18 K CA 1.376 57.717 56.287 0.089 0.000 0.933 18 K CB -0.082 32.415 32.500 -0.005 0.000 0.721 18 K HN 0.318 nan 8.250 nan 0.000 0.447 19 Q N 1.367 121.177 119.800 0.017 0.000 2.083 19 Q HA -0.011 4.329 4.340 -0.001 0.000 0.198 19 Q C 1.926 177.885 176.000 -0.069 0.000 0.969 19 Q CA 1.951 57.800 55.803 0.076 0.000 0.838 19 Q CB -0.107 28.639 28.738 0.014 0.000 0.900 19 Q HN 0.404 nan 8.270 nan 0.000 0.436 20 S N -0.521 115.047 115.700 -0.221 0.000 2.368 20 S HA -0.131 4.339 4.470 -0.001 0.000 0.224 20 S C 1.872 175.907 174.600 -0.943 0.000 1.029 20 S CA 1.463 59.295 58.200 -0.614 0.000 0.988 20 S CB -0.560 62.295 63.200 -0.575 0.000 0.838 20 S HN 0.528 nan 8.310 nan 0.000 0.462 21 T N 2.907 117.202 114.554 -0.433 0.000 2.635 21 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 21 T C 1.771 176.408 174.700 -0.106 0.000 1.040 21 T CA 1.380 63.371 62.100 -0.182 0.000 1.156 21 T CB -0.558 68.305 68.868 -0.009 0.000 0.863 21 T HN 0.200 nan 8.240 nan 0.000 0.430 22 L N 2.047 123.256 121.223 -0.024 0.000 2.012 22 L HA -0.098 4.242 4.340 -0.001 0.000 0.210 22 L C 1.949 178.821 176.870 0.004 0.000 1.073 22 L CA 1.774 56.633 54.840 0.031 0.000 0.748 22 L CB -0.982 41.135 42.059 0.097 0.000 0.891 22 L HN 0.111 nan 8.230 nan 0.000 0.431 23 N N -0.704 117.941 118.700 -0.091 0.000 2.104 23 N HA -0.195 4.545 4.740 -0.001 0.000 0.190 23 N C 1.724 177.287 175.510 0.088 0.000 1.024 23 N CA 1.613 54.630 53.050 -0.056 0.000 0.853 23 N CB -0.473 37.930 38.487 -0.139 0.000 1.008 23 N HN 0.311 nan 8.380 nan 0.000 0.424 24 F N 1.151 121.123 119.950 0.036 0.000 2.102 24 F HA 0.017 4.544 4.527 -0.001 0.000 0.298 24 F C 2.285 178.094 175.800 0.016 0.000 1.105 24 F CA 0.306 58.319 58.000 0.023 0.000 1.239 24 F CB -1.148 37.852 39.000 -0.001 0.000 0.991 24 F HN -0.022 nan 8.300 nan 0.000 0.474 25 L N -0.541 120.783 121.223 0.167 0.000 2.012 25 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 25 L C 2.473 179.469 176.870 0.210 0.000 1.073 25 L CA 1.216 56.079 54.840 0.037 0.000 0.748 25 L CB -0.890 41.020 42.059 -0.249 0.000 0.891 25 L HN 0.147 nan 8.230 nan 0.000 0.431 26 L N -0.468 120.900 121.223 0.243 0.000 2.131 26 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 26 L C 2.784 179.739 176.870 0.141 0.000 1.092 26 L CA 1.082 56.047 54.840 0.209 0.000 0.759 26 L CB -0.645 41.450 42.059 0.060 0.000 0.903 26 L HN 0.246 nan 8.230 nan 0.000 0.435 27 A N -0.365 122.546 122.820 0.151 0.000 1.968 27 A HA -0.023 4.297 4.320 -0.001 0.000 0.217 27 A C 2.112 179.812 177.584 0.193 0.000 1.169 27 A CA 1.002 53.128 52.037 0.148 0.000 0.638 27 A CB -0.335 18.766 19.000 0.170 0.000 0.812 27 A HN 0.389 nan 8.150 nan 0.000 0.446 28 L N -0.987 120.360 121.223 0.206 0.000 2.529 28 L HA 0.014 4.354 4.340 -0.001 0.000 0.223 28 L C 1.870 178.875 176.870 0.226 0.000 1.113 28 L CA 0.501 55.500 54.840 0.265 0.000 0.861 28 L CB -0.243 41.911 42.059 0.159 0.000 1.012 28 L HN 0.275 nan 8.230 nan 0.000 0.461 29 D N 1.590 122.097 120.400 0.178 0.000 2.133 29 D HA -0.282 4.358 4.640 -0.001 0.000 0.195 29 D C 1.971 178.304 176.300 0.054 0.000 0.997 29 D CA 1.760 55.863 54.000 0.173 0.000 0.840 29 D CB 0.193 41.136 40.800 0.237 0.000 0.947 29 D HN 0.550 nan 8.370 nan 0.000 0.452 30 E N -1.552 118.595 120.200 -0.089 0.000 2.401 30 E HA -0.202 4.148 4.350 -0.001 0.000 0.199 30 E C 1.174 177.605 176.600 -0.282 0.000 1.023 30 E CA 0.955 57.208 56.400 -0.245 0.000 0.859 30 E CB -0.461 28.989 29.700 -0.417 0.000 0.780 30 E HN 0.515 nan 8.360 nan 0.000 0.523 31 Y N 0.561 120.874 120.300 0.023 0.000 2.442 31 Y HA 0.422 4.972 4.550 -0.000 0.000 0.250 31 Y C 1.067 176.966 175.900 -0.002 0.000 1.113 31 Y CA -0.251 57.854 58.100 0.008 0.000 1.273 31 Y CB 0.607 39.067 38.460 0.001 0.000 1.138 31 Y HN 0.074 nan 8.280 nan 0.000 0.522 32 A N 0.462 123.369 122.820 0.145 0.000 2.327 32 A HA 0.570 4.890 4.320 -0.001 0.000 0.283 32 A C 1.458 179.067 177.584 0.042 0.000 1.127 32 A CA 0.234 52.313 52.037 0.071 0.000 0.810 32 A CB 0.428 19.467 19.000 0.064 0.000 1.066 32 A HN 0.445 nan 8.150 nan 0.000 0.492 33 G N 0.396 109.189 108.800 -0.011 0.000 2.662 33 G HA2 0.490 4.450 3.960 -0.001 0.000 0.212 33 G HA3 0.490 4.450 3.960 -0.001 0.000 0.212 33 G C 0.431 175.346 174.900 0.024 0.000 1.141 33 G CA 1.055 46.162 45.100 0.010 0.000 0.797 33 G HN 1.690 nan 8.290 nan 0.000 0.531 34 A N -0.904 121.886 122.820 -0.049 0.000 2.586 34 A HA 0.699 5.018 4.320 -0.001 0.000 0.291 34 A C -1.954 175.596 177.584 -0.057 0.000 1.062 34 A CA -0.597 51.429 52.037 -0.018 0.000 0.666 34 A CB 0.699 19.670 19.000 -0.049 0.000 1.281 34 A HN 0.145 nan 8.150 nan 0.000 0.421 35 I N 0.609 121.164 120.570 -0.025 0.000 2.533 35 I HA 0.366 4.535 4.170 -0.001 0.000 0.290 35 I C -0.562 175.528 176.117 -0.044 0.000 1.056 35 I CA -0.232 61.027 61.300 -0.068 0.000 1.057 35 I CB 2.324 40.242 38.000 -0.137 0.000 1.240 35 I HN 0.705 nan 8.210 nan 0.000 0.423 36 E N 5.439 125.610 120.200 -0.048 0.000 2.133 36 E HA 0.418 4.768 4.350 -0.001 0.000 0.274 36 E C -1.307 175.221 176.600 -0.120 0.000 0.930 36 E CA -0.827 55.578 56.400 0.009 0.000 0.770 36 E CB 2.494 32.273 29.700 0.132 0.000 1.104 36 E HN 0.223 nan 8.360 nan 0.000 0.403 37 L N 3.018 124.184 121.223 -0.095 0.000 2.298 37 L HA 0.469 4.809 4.340 -0.001 0.000 0.284 37 L C -0.136 176.678 176.870 -0.093 0.000 1.013 37 L CA -0.199 54.529 54.840 -0.187 0.000 0.824 37 L CB 1.354 43.339 42.059 -0.124 0.000 1.221 37 L HN 0.513 nan 8.230 nan 0.000 0.418 38 G N 5.965 114.652 108.800 -0.188 0.000 2.353 38 G HA2 0.483 4.442 3.960 -0.001 0.000 0.284 38 G HA3 0.483 4.442 3.960 -0.001 0.000 0.284 38 G C -0.406 174.434 174.900 -0.100 0.000 1.172 38 G CA -0.534 44.609 45.100 0.071 0.000 0.854 38 G HN 0.630 nan 8.290 nan 0.000 0.485 39 I N 3.729 124.294 120.570 -0.008 0.000 2.312 39 I HA 0.163 4.333 4.170 -0.001 0.000 0.291 39 I C -1.907 174.149 176.117 -0.102 0.000 1.031 39 I CA -1.827 59.439 61.300 -0.056 0.000 1.293 39 I CB 1.896 39.975 38.000 0.132 0.000 1.403 39 I HN 0.238 nan 8.210 nan 0.000 0.484 40 P HA -0.003 nan 4.420 nan 0.000 0.265 40 P C -0.972 176.470 177.300 0.236 0.000 1.187 40 P CA 0.312 63.236 63.100 -0.294 0.000 0.766 40 P CB 0.315 31.843 31.700 -0.288 0.000 0.820 41 F N 1.545 121.655 119.950 0.267 0.000 2.591 41 F HA 0.285 4.812 4.527 -0.001 0.000 0.309 41 F C 1.160 177.039 175.800 0.132 0.000 1.098 41 F CA -0.740 57.353 58.000 0.155 0.000 0.937 41 F CB 1.392 40.379 39.000 -0.022 0.000 1.250 41 F HN 0.297 nan 8.300 nan 0.000 0.447 42 S N 0.861 116.146 115.700 -0.692 0.000 2.442 42 S HA -0.034 4.435 4.470 -0.001 0.000 0.236 42 S C 0.073 174.355 174.600 -0.529 0.000 1.007 42 S CA 1.235 59.137 58.200 -0.496 0.000 0.965 42 S CB -0.208 62.732 63.200 -0.433 0.000 0.773 42 S HN 0.624 nan 8.310 nan 0.000 0.504 43 D N 2.499 122.282 120.400 -1.029 0.000 2.613 43 D HA 0.232 4.872 4.640 -0.001 0.000 0.312 43 D C -2.799 173.324 176.300 -0.295 0.000 1.202 43 D CA -1.211 52.517 54.000 -0.453 0.000 0.825 43 D CB 1.432 42.047 40.800 -0.308 0.000 1.113 43 D HN 0.306 nan 8.370 nan 0.000 0.502 44 P HA 0.064 nan 4.420 nan 0.000 0.231 44 P C 1.458 178.707 177.300 -0.085 0.000 1.756 44 P CA -0.179 62.641 63.100 -0.467 0.000 0.990 44 P CB -0.638 30.652 31.700 -0.684 0.000 1.973 45 I N -2.023 118.574 120.570 0.045 0.000 2.850 45 I HA -0.041 4.129 4.170 -0.001 0.000 0.266 45 I C 1.407 177.590 176.117 0.109 0.000 1.257 45 I CA 1.001 62.354 61.300 0.088 0.000 1.465 45 I CB -0.346 37.715 38.000 0.102 0.000 1.091 45 I HN -0.005 nan 8.210 nan 0.000 0.467 46 A N -0.097 122.848 122.820 0.207 0.000 2.348 46 A HA 0.220 4.540 4.320 -0.001 0.000 0.224 46 A C 0.550 178.149 177.584 0.025 0.000 1.227 46 A CA -0.145 51.946 52.037 0.091 0.000 0.885 46 A CB -0.185 18.848 19.000 0.055 0.000 0.933 46 A HN 0.392 nan 8.150 nan 0.000 0.506 47 D N -0.328 120.089 120.400 0.028 0.000 2.326 47 D HA 0.447 5.086 4.640 -0.001 0.000 0.251 47 D C 0.466 176.720 176.300 -0.077 0.000 1.023 47 D CA 0.106 54.075 54.000 -0.053 0.000 0.966 47 D CB 1.655 42.392 40.800 -0.103 0.000 1.156 47 D HN 0.186 nan 8.370 nan 0.000 0.494 48 G N -0.019 108.730 108.800 -0.085 0.000 2.599 48 G HA2 0.046 4.006 3.960 -0.001 0.000 0.264 48 G HA3 0.046 4.006 3.960 -0.001 0.000 0.264 48 G C 0.945 175.800 174.900 -0.074 0.000 1.200 48 G CA -0.196 44.861 45.100 -0.070 0.000 0.896 48 G HN 0.450 nan 8.290 nan 0.000 0.536 49 K N -0.792 119.578 120.400 -0.050 0.000 2.044 49 K HA -0.156 4.164 4.320 -0.001 0.000 0.210 49 K C 2.470 179.037 176.600 -0.055 0.000 1.049 49 K CA 2.216 58.477 56.287 -0.043 0.000 0.927 49 K CB -0.520 31.973 32.500 -0.013 0.000 0.713 49 K HN 0.460 nan 8.250 nan 0.000 0.443 50 T N 1.829 116.361 114.554 -0.035 0.000 2.665 50 T HA -0.150 4.200 4.350 -0.001 0.000 0.268 50 T C 1.774 176.456 174.700 -0.030 0.000 1.035 50 T CA 1.535 63.623 62.100 -0.022 0.000 1.151 50 T CB -0.131 68.735 68.868 -0.003 0.000 0.862 50 T HN 0.159 nan 8.240 nan 0.000 0.438 51 I N 1.463 122.006 120.570 -0.044 0.000 2.315 51 I HA -0.108 4.062 4.170 -0.001 0.000 0.248 51 I C 2.548 178.597 176.117 -0.113 0.000 1.117 51 I CA 1.274 62.565 61.300 -0.016 0.000 1.404 51 I CB -1.342 36.619 38.000 -0.065 0.000 1.071 51 I HN 0.394 nan 8.210 nan 0.000 0.419 52 Q N 0.651 120.283 119.800 -0.281 0.000 2.096 52 Q HA -0.230 4.110 4.340 -0.001 0.000 0.204 52 Q C 2.048 177.509 176.000 -0.899 0.000 0.982 52 Q CA 1.595 57.027 55.803 -0.619 0.000 0.850 52 Q CB -0.175 28.296 28.738 -0.445 0.000 0.901 52 Q HN 0.568 nan 8.270 nan 0.000 0.422 53 E N 0.304 120.255 120.200 -0.415 0.000 2.204 53 E HA -0.159 4.191 4.350 -0.001 0.000 0.195 53 E C 2.172 178.717 176.600 -0.091 0.000 0.990 53 E CA 1.270 57.556 56.400 -0.189 0.000 0.821 53 E CB 0.003 29.697 29.700 -0.010 0.000 0.750 53 E HN 0.348 nan 8.360 nan 0.000 0.477 54 S N 0.036 115.704 115.700 -0.052 0.000 2.395 54 S HA -0.136 4.334 4.470 -0.001 0.000 0.225 54 S C 1.820 176.448 174.600 0.047 0.000 1.027 54 S CA 0.632 58.856 58.200 0.039 0.000 0.965 54 S CB -0.456 62.804 63.200 0.101 0.000 0.812 54 S HN 0.367 nan 8.310 nan 0.000 0.482 55 H N 0.225 119.196 119.070 -0.166 0.000 2.353 55 H HA -0.074 4.481 4.556 -0.001 0.000 0.300 55 H C 1.917 177.262 175.328 0.028 0.000 1.090 55 H CA 1.938 57.924 56.048 -0.105 0.000 1.327 55 H CB -0.298 29.365 29.762 -0.165 0.000 1.383 55 H HN 0.584 nan 8.280 nan 0.000 0.508 56 Y N 0.772 121.147 120.300 0.124 0.000 2.181 56 Y HA -0.191 4.359 4.550 -0.001 0.000 0.288 56 Y C 2.873 178.799 175.900 0.042 0.000 1.146 56 Y CA 0.285 58.416 58.100 0.052 0.000 1.164 56 Y CB -0.065 38.410 38.460 0.025 0.000 0.982 56 Y HN 0.074 nan 8.280 nan 0.000 0.515 57 R N 0.341 120.954 120.500 0.188 0.000 2.070 57 R HA -0.177 4.162 4.340 -0.001 0.000 0.233 57 R C 2.641 178.997 176.300 0.093 0.000 1.137 57 R CA 1.162 57.332 56.100 0.117 0.000 0.945 57 R CB -0.685 29.666 30.300 0.085 0.000 0.845 57 R HN 0.317 nan 8.270 nan 0.000 0.430 58 A N 1.354 124.211 122.820 0.061 0.000 1.883 58 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 58 A C 2.225 179.878 177.584 0.115 0.000 1.186 58 A CA 1.316 53.373 52.037 0.033 0.000 0.624 58 A CB -0.616 18.304 19.000 -0.134 0.000 0.822 58 A HN 0.194 nan 8.150 nan 0.000 0.444 59 L N -1.098 120.202 121.223 0.128 0.000 2.093 59 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 59 L C 2.536 179.474 176.870 0.112 0.000 1.085 59 L CA 1.130 56.062 54.840 0.153 0.000 0.755 59 L CB -0.413 41.734 42.059 0.148 0.000 0.904 59 L HN 0.223 nan 8.230 nan 0.000 0.435 60 K N 0.502 120.961 120.400 0.097 0.000 2.097 60 K HA -0.120 4.200 4.320 -0.001 0.000 0.206 60 K C 1.493 178.129 176.600 0.059 0.000 1.049 60 K CA 1.282 57.609 56.287 0.066 0.000 0.933 60 K CB -0.612 31.925 32.500 0.062 0.000 0.717 60 K HN 0.487 nan 8.250 nan 0.000 0.442 61 N N 0.016 118.759 118.700 0.072 0.000 2.521 61 N HA -0.011 4.729 4.740 -0.001 0.000 0.188 61 N C 0.207 175.753 175.510 0.061 0.000 1.146 61 N CA 0.323 53.409 53.050 0.060 0.000 0.893 61 N CB 0.254 38.779 38.487 0.063 0.000 0.975 61 N HN 0.252 nan 8.380 nan 0.000 0.451 62 G N 1.692 110.537 108.800 0.076 0.000 2.291 62 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.271 62 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.271 62 G C -0.250 174.692 174.900 0.070 0.000 1.099 62 G CA -0.482 44.652 45.100 0.056 0.000 0.919 62 G HN 0.385 nan 8.290 nan 0.000 0.496 63 F N 0.444 120.389 119.950 -0.009 0.000 2.418 63 F HA 0.701 5.227 4.527 -0.001 0.000 0.341 63 F C 0.384 176.178 175.800 -0.009 0.000 1.120 63 F CA -0.345 57.645 58.000 -0.017 0.000 1.232 63 F CB 0.908 39.903 39.000 -0.009 0.000 1.175 63 F HN 0.022 nan 8.300 nan 0.000 0.569 64 K N 5.292 125.012 120.400 -1.134 0.000 2.324 64 K HA 0.299 4.619 4.320 -0.001 0.000 0.253 64 K C 0.197 176.133 176.600 -1.108 0.000 0.932 64 K CA -0.716 55.106 56.287 -0.776 0.000 0.799 64 K CB 1.671 33.913 32.500 -0.430 0.000 1.154 64 K HN 0.661 nan 8.250 nan 0.000 0.425 65 L N 3.052 124.016 121.223 -0.431 0.000 2.010 65 L HA -0.253 4.086 4.340 -0.001 0.000 0.219 65 L C 1.584 178.285 176.870 -0.280 0.000 1.077 65 L CA 2.010 56.750 54.840 -0.167 0.000 0.773 65 L CB -0.051 42.028 42.059 0.033 0.000 0.892 65 L HN 0.599 nan 8.230 nan 0.000 0.436 66 R N -0.284 120.104 120.500 -0.187 0.000 2.193 66 R HA -0.162 4.177 4.340 -0.001 0.000 0.229 66 R C 2.032 178.313 176.300 -0.031 0.000 1.110 66 R CA 1.427 57.517 56.100 -0.017 0.000 0.988 66 R CB -0.525 29.823 30.300 0.080 0.000 0.871 66 R HN 0.628 nan 8.270 nan 0.000 0.458 67 E N 0.642 120.711 120.200 -0.219 0.000 2.265 67 E HA -0.137 4.213 4.350 -0.001 0.000 0.196 67 E C 1.961 178.680 176.600 0.198 0.000 0.996 67 E CA 0.938 57.296 56.400 -0.070 0.000 0.832 67 E CB -0.028 29.479 29.700 -0.323 0.000 0.756 67 E HN 0.340 nan 8.360 nan 0.000 0.491 68 A N 0.745 123.638 122.820 0.122 0.000 1.902 68 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 68 A C 1.737 179.362 177.584 0.069 0.000 1.181 68 A CA 1.125 53.242 52.037 0.134 0.000 0.623 68 A CB -0.618 18.363 19.000 -0.032 0.000 0.818 68 A HN 0.176 nan 8.150 nan 0.000 0.443 69 F N -2.035 118.005 119.950 0.149 0.000 2.293 69 F HA -0.070 4.456 4.527 -0.001 0.000 0.300 69 F C 1.956 177.835 175.800 0.131 0.000 1.086 69 F CA 0.265 58.316 58.000 0.086 0.000 1.375 69 F CB -0.973 38.034 39.000 0.011 0.000 1.045 69 F HN 0.595 nan 8.300 nan 0.000 0.516 70 W N 1.056 122.460 121.300 0.172 0.000 2.379 70 W HA -0.126 4.533 4.660 -0.001 0.000 0.307 70 W C 2.134 178.721 176.519 0.114 0.000 1.200 70 W CA 1.663 59.076 57.345 0.113 0.000 1.297 70 W CB -0.420 29.079 29.460 0.066 0.000 1.140 70 W HN -0.038 nan 8.180 nan 0.000 0.507 71 I N 0.089 120.851 120.570 0.321 0.000 2.127 71 I HA -0.366 3.804 4.170 -0.001 0.000 0.241 71 I C 2.200 178.307 176.117 -0.018 0.000 1.075 71 I CA 1.706 63.067 61.300 0.101 0.000 1.334 71 I CB -1.122 37.015 38.000 0.228 0.000 1.040 71 I HN -0.151 nan 8.210 nan 0.000 0.405 72 V N 0.801 120.760 119.914 0.074 0.000 2.343 72 V HA -0.306 3.813 4.120 -0.001 0.000 0.247 72 V C 2.524 178.671 176.094 0.088 0.000 1.051 72 V CA 1.857 64.226 62.300 0.115 0.000 1.036 72 V CB -0.721 31.195 31.823 0.155 0.000 0.654 72 V HN 0.405 nan 8.190 nan 0.000 0.451 73 K N -0.249 120.151 120.400 0.001 0.000 2.032 73 K HA -0.226 4.094 4.320 -0.001 0.000 0.209 73 K C 2.251 178.760 176.600 -0.152 0.000 1.048 73 K CA 1.677 57.922 56.287 -0.070 0.000 0.927 73 K CB -0.119 32.325 32.500 -0.092 0.000 0.712 73 K HN 0.384 nan 8.250 nan 0.000 0.441 74 E N 0.055 120.062 120.200 -0.322 0.000 2.077 74 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 74 E C 1.802 178.387 176.600 -0.025 0.000 0.989 74 E CA 0.910 57.121 56.400 -0.316 0.000 0.800 74 E CB -0.306 28.974 29.700 -0.701 0.000 0.746 74 E HN 0.320 nan 8.360 nan 0.000 0.452 75 F N 1.997 121.882 119.950 -0.109 0.000 2.171 75 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 75 F C 2.136 177.952 175.800 0.027 0.000 1.090 75 F CA 1.188 59.198 58.000 0.018 0.000 1.293 75 F CB 0.096 39.090 39.000 -0.010 0.000 1.013 75 F HN -0.142 nan 8.300 nan 0.000 0.486 76 R N 0.542 121.038 120.500 -0.007 0.000 2.193 76 R HA -0.094 4.245 4.340 -0.001 0.000 0.229 76 R C 2.213 178.378 176.300 -0.226 0.000 1.110 76 R CA 0.849 56.880 56.100 -0.115 0.000 0.988 76 R CB -0.686 29.598 30.300 -0.027 0.000 0.871 76 R HN 0.378 nan 8.270 nan 0.000 0.458 77 R N -0.665 119.657 120.500 -0.298 0.000 2.235 77 R HA -0.079 4.261 4.340 -0.001 0.000 0.213 77 R C 0.710 176.607 176.300 -0.671 0.000 1.059 77 R CA 1.095 56.899 56.100 -0.493 0.000 0.997 77 R CB 0.054 29.967 30.300 -0.646 0.000 0.884 77 R HN 0.439 nan 8.270 nan 0.000 0.462 78 H N -2.844 116.058 119.070 -0.280 0.000 3.170 78 H HA 0.301 4.856 4.556 -0.001 0.000 0.264 78 H C -0.256 174.847 175.328 -0.375 0.000 1.113 78 H CA -0.183 55.696 56.048 -0.283 0.000 1.194 78 H CB 1.106 30.720 29.762 -0.246 0.000 1.553 78 H HN -0.099 nan 8.280 nan 0.000 0.538 79 S N -0.269 115.165 115.700 -0.443 0.000 2.570 79 S HA 0.378 4.848 4.470 -0.001 0.000 0.270 79 S C 0.068 174.498 174.600 -0.283 0.000 1.149 79 S CA -0.185 57.754 58.200 -0.435 0.000 0.837 79 S CB 1.129 63.888 63.200 -0.736 0.000 1.124 79 S HN 0.181 nan 8.310 nan 0.000 0.465 80 S N 0.841 116.469 115.700 -0.121 0.000 2.578 80 S HA 0.247 4.716 4.470 -0.001 0.000 0.231 80 S C 0.292 174.929 174.600 0.062 0.000 0.994 80 S CA -0.287 57.899 58.200 -0.024 0.000 0.956 80 S CB -0.140 63.047 63.200 -0.021 0.000 0.870 80 S HN 0.664 nan 8.310 nan 0.000 0.494 81 T N 5.512 120.134 114.554 0.113 0.000 2.908 81 T HA 0.196 4.546 4.350 -0.001 0.000 0.301 81 T C -2.579 172.251 174.700 0.217 0.000 1.019 81 T CA -0.300 61.912 62.100 0.187 0.000 1.152 81 T CB 0.119 69.151 68.868 0.273 0.000 0.966 81 T HN 0.208 nan 8.240 nan 0.000 0.540 82 P HA 0.122 nan 4.420 nan 0.000 0.264 82 P C -0.576 176.815 177.300 0.152 0.000 1.183 82 P CA -0.025 63.169 63.100 0.157 0.000 0.763 82 P CB 0.325 32.123 31.700 0.164 0.000 0.807 83 I N 3.884 124.540 120.570 0.144 0.000 2.436 83 I HA 0.257 4.427 4.170 -0.001 0.000 0.289 83 I C -0.346 175.843 176.117 0.120 0.000 1.010 83 I CA -0.701 60.661 61.300 0.103 0.000 1.098 83 I CB 2.027 40.083 38.000 0.094 0.000 1.266 83 I HN 0.012 nan 8.210 nan 0.000 0.434 84 V N 6.954 126.935 119.914 0.111 0.000 2.409 84 V HA 0.338 4.458 4.120 -0.001 0.000 0.291 84 V C -0.155 175.996 176.094 0.094 0.000 1.020 84 V CA -0.759 61.614 62.300 0.122 0.000 0.848 84 V CB 2.156 34.078 31.823 0.166 0.000 0.990 84 V HN 0.401 nan 8.190 nan 0.000 0.430 85 L N 5.713 127.006 121.223 0.117 0.000 2.290 85 L HA 0.516 4.855 4.340 -0.001 0.000 0.284 85 L C -0.104 176.836 176.870 0.116 0.000 1.078 85 L CA 0.439 55.359 54.840 0.133 0.000 0.815 85 L CB 1.080 43.273 42.059 0.223 0.000 1.162 85 L HN 0.722 nan 8.230 nan 0.000 0.435 86 M N 4.476 124.147 119.600 0.119 0.000 2.205 86 M HA 0.510 4.990 4.480 -0.001 0.000 0.344 86 M C -0.676 175.695 176.300 0.119 0.000 1.085 86 M CA 0.000 55.367 55.300 0.111 0.000 1.001 86 M CB 1.362 34.079 32.600 0.195 0.000 1.626 86 M HN 0.693 nan 8.290 nan 0.000 0.442 87 T N 2.790 117.367 114.554 0.038 0.000 2.840 87 T HA 0.485 4.835 4.350 -0.001 0.000 0.317 87 T C -1.631 173.018 174.700 -0.085 0.000 1.401 87 T CA -0.397 61.738 62.100 0.058 0.000 1.028 87 T CB 0.926 69.809 68.868 0.024 0.000 1.317 87 T HN 0.543 nan 8.240 nan 0.000 0.495 88 Y N 1.413 121.623 120.300 -0.150 0.000 2.326 88 Y HA 0.360 4.909 4.550 -0.001 0.000 0.324 88 Y C 1.093 176.824 175.900 -0.281 0.000 1.291 88 Y CA -0.298 57.624 58.100 -0.296 0.000 1.348 88 Y CB 0.442 38.473 38.460 -0.714 0.000 1.294 88 Y HN 0.781 nan 8.280 nan 0.000 0.525 89 Y N 1.432 121.584 120.300 -0.246 0.000 2.242 89 Y HA -0.238 4.311 4.550 -0.001 0.000 0.291 89 Y C 2.157 177.991 175.900 -0.110 0.000 1.137 89 Y CA 1.695 59.673 58.100 -0.203 0.000 1.181 89 Y CB -0.525 37.834 38.460 -0.168 0.000 0.989 89 Y HN 0.822 nan 8.280 nan 0.000 0.527 90 N N 0.034 118.637 118.700 -0.163 0.000 2.036 90 N HA -0.207 4.532 4.740 -0.001 0.000 0.199 90 N C -0.933 174.554 175.510 -0.038 0.000 1.036 90 N CA 2.643 55.662 53.050 -0.052 0.000 0.870 90 N CB -1.276 37.232 38.487 0.036 0.000 1.055 90 N HN 0.186 nan 8.380 nan 0.000 0.436 91 P HA -0.118 nan 4.420 nan 0.000 0.213 91 P C 1.781 179.065 177.300 -0.026 0.000 1.170 91 P CA 1.238 64.363 63.100 0.042 0.000 0.902 91 P CB -0.161 31.600 31.700 0.102 0.000 0.789 92 I N -2.065 118.339 120.570 -0.276 0.000 2.226 92 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 92 I C 2.370 178.338 176.117 -0.249 0.000 1.100 92 I CA 1.638 62.679 61.300 -0.433 0.000 1.374 92 I CB -0.504 37.027 38.000 -0.781 0.000 1.057 92 I HN -0.108 nan 8.210 nan 0.000 0.413 93 Y N 1.920 121.844 120.300 -0.627 0.000 2.145 93 Y HA -0.248 4.302 4.550 -0.001 0.000 0.286 93 Y C 2.573 178.325 175.900 -0.247 0.000 1.145 93 Y CA 1.915 59.627 58.100 -0.648 0.000 1.148 93 Y CB -0.529 37.280 38.460 -1.085 0.000 0.981 93 Y HN 0.067 nan 8.280 nan 0.000 0.507 94 R N -0.188 120.111 120.500 -0.335 0.000 2.237 94 R HA 0.025 4.365 4.340 -0.001 0.000 0.219 94 R C 1.918 178.121 176.300 -0.162 0.000 1.080 94 R CA 0.894 56.816 56.100 -0.297 0.000 0.995 94 R CB -0.260 30.002 30.300 -0.063 0.000 0.875 94 R HN 0.468 nan 8.270 nan 0.000 0.462 95 A N -0.731 122.052 122.820 -0.063 0.000 2.252 95 A HA 0.374 4.693 4.320 -0.001 0.000 0.213 95 A C 0.456 178.064 177.584 0.041 0.000 1.188 95 A CA 0.473 52.540 52.037 0.050 0.000 0.863 95 A CB 0.516 19.650 19.000 0.223 0.000 0.893 95 A HN 0.296 nan 8.150 nan 0.000 0.495 96 G N -0.818 107.969 108.800 -0.021 0.000 3.439 96 G HA2 0.005 3.965 3.960 -0.001 0.000 0.686 96 G HA3 0.005 3.965 3.960 -0.001 0.000 0.686 96 G C 0.399 175.367 174.900 0.114 0.000 1.075 96 G CA -0.368 44.739 45.100 0.010 0.000 0.926 96 G HN 0.630 nan 8.290 nan 0.000 0.485 97 V N 3.700 123.687 119.914 0.122 0.000 2.231 97 V HA -0.328 3.791 4.120 -0.001 0.000 0.250 97 V C 3.057 179.276 176.094 0.208 0.000 1.058 97 V CA 3.156 65.587 62.300 0.217 0.000 1.022 97 V CB -0.670 31.318 31.823 0.275 0.000 0.640 97 V HN 0.892 nan 8.190 nan 0.000 0.445 98 R N 0.175 120.752 120.500 0.127 0.000 2.094 98 R HA -0.204 4.136 4.340 -0.001 0.000 0.239 98 R C 2.255 178.609 176.300 0.090 0.000 1.137 98 R CA 2.224 58.373 56.100 0.083 0.000 0.943 98 R CB -0.391 29.936 30.300 0.046 0.000 0.850 98 R HN 0.587 nan 8.270 nan 0.000 0.433 99 N N -0.033 118.722 118.700 0.091 0.000 2.061 99 N HA -0.219 4.520 4.740 -0.001 0.000 0.193 99 N C 1.516 177.079 175.510 0.089 0.000 1.030 99 N CA 1.587 54.676 53.050 0.064 0.000 0.856 99 N CB -0.546 37.978 38.487 0.062 0.000 1.023 99 N HN 0.203 nan 8.380 nan 0.000 0.424 100 F N 1.592 121.578 119.950 0.060 0.000 2.046 100 F HA -0.099 4.428 4.527 -0.001 0.000 0.297 100 F C 2.160 178.018 175.800 0.097 0.000 1.123 100 F CA 1.205 59.282 58.000 0.129 0.000 1.199 100 F CB -0.281 38.830 39.000 0.186 0.000 0.972 100 F HN -0.051 nan 8.300 nan 0.000 0.474 101 L N -0.149 121.325 121.223 0.418 0.000 2.079 101 L HA -0.269 4.071 4.340 -0.001 0.000 0.210 101 L C 2.748 179.652 176.870 0.057 0.000 1.081 101 L CA 1.151 56.143 54.840 0.253 0.000 0.752 101 L CB -1.312 40.829 42.059 0.137 0.000 0.896 101 L HN 0.292 nan 8.230 nan 0.000 0.433 102 A N -0.086 122.735 122.820 0.002 0.000 1.858 102 A HA -0.264 4.056 4.320 -0.001 0.000 0.216 102 A C 2.280 179.765 177.584 -0.165 0.000 1.190 102 A CA 1.899 53.897 52.037 -0.065 0.000 0.617 102 A CB -0.544 18.423 19.000 -0.054 0.000 0.827 102 A HN 0.455 nan 8.150 nan 0.000 0.443 103 E N -0.360 119.666 120.200 -0.290 0.000 2.150 103 E HA -0.071 4.279 4.350 -0.001 0.000 0.193 103 E C 2.102 178.272 176.600 -0.715 0.000 0.985 103 E CA 0.828 56.900 56.400 -0.548 0.000 0.814 103 E CB -0.213 29.019 29.700 -0.779 0.000 0.752 103 E HN 0.553 nan 8.360 nan 0.000 0.466 104 A N 1.307 123.806 122.820 -0.535 0.000 1.877 104 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 104 A C 2.101 179.647 177.584 -0.063 0.000 1.186 104 A CA 1.874 53.806 52.037 -0.175 0.000 0.620 104 A CB -0.437 18.671 19.000 0.180 0.000 0.822 104 A HN 0.097 nan 8.150 nan 0.000 0.443 105 K N 0.345 120.713 120.400 -0.054 0.000 2.057 105 K HA 0.003 4.322 4.320 -0.001 0.000 0.207 105 K C 1.939 178.506 176.600 -0.055 0.000 1.049 105 K CA 1.720 57.992 56.287 -0.025 0.000 0.931 105 K CB -0.662 31.824 32.500 -0.022 0.000 0.714 105 K HN 0.325 nan 8.250 nan 0.000 0.440 106 A N -0.177 122.575 122.820 -0.113 0.000 1.933 106 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 106 A C 2.175 179.703 177.584 -0.093 0.000 1.175 106 A CA 2.132 54.102 52.037 -0.112 0.000 0.628 106 A CB -0.671 18.236 19.000 -0.156 0.000 0.814 106 A HN 0.372 nan 8.150 nan 0.000 0.444 107 S N -1.963 113.672 115.700 -0.108 0.000 2.461 107 S HA 0.310 4.780 4.470 -0.001 0.000 0.228 107 S C 1.397 176.011 174.600 0.022 0.000 1.005 107 S CA 1.021 59.202 58.200 -0.032 0.000 0.942 107 S CB 0.130 63.349 63.200 0.033 0.000 0.776 107 S HN 1.628 nan 8.310 nan 0.000 0.514 108 G N 0.549 109.366 108.800 0.027 0.000 2.164 108 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.154 108 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.154 108 G C -0.029 174.925 174.900 0.089 0.000 1.014 108 G CA -0.360 44.771 45.100 0.052 0.000 0.683 108 G HN 0.319 nan 8.290 nan 0.000 0.500 109 V N 1.613 121.588 119.914 0.101 0.000 2.572 109 V HA 0.243 4.363 4.120 -0.001 0.000 0.291 109 V C 1.104 177.261 176.094 0.104 0.000 1.039 109 V CA 0.654 63.031 62.300 0.127 0.000 1.055 109 V CB 1.351 33.278 31.823 0.173 0.000 0.969 109 V HN 0.326 nan 8.190 nan 0.000 0.482 110 D N 3.034 123.501 120.400 0.111 0.000 2.259 110 D HA 0.161 4.800 4.640 -0.001 0.000 0.216 110 D C 0.763 177.120 176.300 0.095 0.000 0.961 110 D CA 1.050 55.109 54.000 0.099 0.000 0.878 110 D CB 0.764 41.632 40.800 0.113 0.000 1.009 110 D HN 0.676 nan 8.370 nan 0.000 0.490 111 G N 0.270 109.135 108.800 0.109 0.000 2.680 111 G HA2 0.626 4.586 3.960 -0.001 0.000 0.290 111 G HA3 0.626 4.586 3.960 -0.001 0.000 0.290 111 G C -1.570 173.377 174.900 0.079 0.000 1.355 111 G CA -0.505 44.641 45.100 0.077 0.000 0.903 111 G HN 0.094 nan 8.290 nan 0.000 0.474 112 I N -0.195 120.398 120.570 0.039 0.000 2.686 112 I HA 0.678 4.848 4.170 -0.001 0.000 0.295 112 I C -1.827 174.255 176.117 -0.059 0.000 1.114 112 I CA -1.216 60.124 61.300 0.067 0.000 1.038 112 I CB 2.325 40.446 38.000 0.201 0.000 1.238 112 I HN 0.458 nan 8.210 nan 0.000 0.420 113 L N 8.467 129.645 121.223 -0.076 0.000 2.372 113 L HA 0.574 4.913 4.340 -0.001 0.000 0.274 113 L C -1.525 175.238 176.870 -0.180 0.000 0.988 113 L CA -0.442 54.292 54.840 -0.177 0.000 0.833 113 L CB 1.681 43.665 42.059 -0.125 0.000 1.236 113 L HN 0.324 nan 8.230 nan 0.000 0.410 114 V N 6.622 126.358 119.914 -0.298 0.000 2.318 114 V HA 0.192 4.311 4.120 -0.001 0.000 0.271 114 V C 1.298 177.208 176.094 -0.307 0.000 1.030 114 V CA -0.403 61.702 62.300 -0.324 0.000 0.844 114 V CB 1.011 32.536 31.823 -0.496 0.000 1.015 114 V HN 0.750 nan 8.190 nan 0.000 0.460 115 V N 3.306 123.008 119.914 -0.353 0.000 2.282 115 V HA -0.182 3.937 4.120 -0.001 0.000 0.249 115 V C 1.466 177.365 176.094 -0.326 0.000 1.057 115 V CA 2.350 64.406 62.300 -0.406 0.000 1.032 115 V CB -0.351 30.985 31.823 -0.812 0.000 0.645 115 V HN 1.115 nan 8.190 nan 0.000 0.447 116 D N -0.444 119.760 120.400 -0.326 0.000 3.008 116 D HA 0.197 4.837 4.640 -0.001 0.000 0.312 116 D C -0.095 176.075 176.300 -0.216 0.000 1.361 116 D CA -0.547 53.342 54.000 -0.185 0.000 0.858 116 D CB 0.073 40.836 40.800 -0.061 0.000 1.098 116 D HN 0.316 nan 8.370 nan 0.000 0.482 117 L N 1.453 122.499 121.223 -0.295 0.000 2.477 117 L HA 0.315 4.654 4.340 -0.001 0.000 0.272 117 L C -2.316 174.359 176.870 -0.325 0.000 1.157 117 L CA -1.131 53.427 54.840 -0.470 0.000 0.889 117 L CB 0.233 42.027 42.059 -0.441 0.000 1.158 117 L HN -0.149 nan 8.230 nan 0.000 0.473 118 P HA -0.059 nan 4.420 nan 0.000 0.264 118 P C 0.875 178.087 177.300 -0.146 0.000 1.193 118 P CA 0.013 62.967 63.100 -0.243 0.000 0.763 118 P CB 0.889 32.389 31.700 -0.335 0.000 0.810 119 V N 4.205 124.085 119.914 -0.056 0.000 2.380 119 V HA -0.234 3.886 4.120 -0.001 0.000 0.251 119 V C 1.181 177.280 176.094 0.009 0.000 1.063 119 V CA 1.707 64.005 62.300 -0.005 0.000 1.055 119 V CB -0.889 30.962 31.823 0.048 0.000 0.657 119 V HN 0.501 nan 8.190 nan 0.000 0.455 120 F N -0.496 119.338 119.950 -0.192 0.000 2.697 120 F HA 0.165 4.692 4.527 -0.001 0.000 0.297 120 F C 1.599 177.343 175.800 -0.093 0.000 1.203 120 F CA 0.600 58.503 58.000 -0.161 0.000 1.421 120 F CB -0.140 38.739 39.000 -0.202 0.000 1.033 120 F HN 0.381 nan 8.300 nan 0.000 0.512 121 H N -2.945 116.151 119.070 0.044 0.000 3.771 121 H HA 0.216 4.772 4.556 -0.001 0.000 0.260 121 H C 2.102 177.470 175.328 0.067 0.000 1.158 121 H CA 0.399 56.471 56.048 0.039 0.000 1.170 121 H CB 0.496 30.226 29.762 -0.053 0.000 1.539 121 H HN 0.216 nan 8.280 nan 0.000 0.634 122 A N 1.856 124.762 122.820 0.143 0.000 1.892 122 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 122 A C 2.083 179.788 177.584 0.202 0.000 1.188 122 A CA 1.533 53.676 52.037 0.177 0.000 0.631 122 A CB -0.150 18.864 19.000 0.023 0.000 0.822 122 A HN 0.090 nan 8.150 nan 0.000 0.447 123 K N -0.408 120.042 120.400 0.083 0.000 2.009 123 K HA -0.189 4.131 4.320 -0.001 0.000 0.210 123 K C 2.034 178.697 176.600 0.105 0.000 1.049 123 K CA 1.642 57.964 56.287 0.059 0.000 0.929 123 K CB -0.570 31.924 32.500 -0.009 0.000 0.714 123 K HN 0.788 nan 8.250 nan 0.000 0.440 124 E N -0.047 120.233 120.200 0.133 0.000 2.058 124 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 124 E C 2.039 178.730 176.600 0.151 0.000 0.997 124 E CA 1.005 57.482 56.400 0.128 0.000 0.801 124 E CB -0.198 29.587 29.700 0.141 0.000 0.746 124 E HN 0.180 nan 8.360 nan 0.000 0.450 125 F N 1.884 121.886 119.950 0.086 0.000 2.069 125 F HA -0.250 4.277 4.527 -0.001 0.000 0.298 125 F C 2.659 178.518 175.800 0.098 0.000 1.113 125 F CA 2.560 60.618 58.000 0.097 0.000 1.214 125 F CB -0.920 38.146 39.000 0.109 0.000 0.978 125 F HN 0.148 nan 8.300 nan 0.000 0.474 126 T N -2.160 112.479 114.554 0.142 0.000 2.803 126 T HA -0.262 4.088 4.350 -0.001 0.000 0.269 126 T C 1.877 176.550 174.700 -0.045 0.000 1.052 126 T CA 1.509 63.644 62.100 0.058 0.000 1.136 126 T CB -0.776 68.206 68.868 0.190 0.000 0.864 126 T HN 0.621 nan 8.240 nan 0.000 0.467 127 E N 1.048 121.236 120.200 -0.021 0.000 2.031 127 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 127 E C 2.185 178.745 176.600 -0.067 0.000 0.994 127 E CA 1.296 57.680 56.400 -0.026 0.000 0.800 127 E CB -0.307 29.395 29.700 0.002 0.000 0.752 127 E HN 0.663 nan 8.360 nan 0.000 0.447 128 I N 1.156 121.664 120.570 -0.103 0.000 2.315 128 I HA -0.219 3.951 4.170 -0.001 0.000 0.248 128 I C 2.656 178.666 176.117 -0.177 0.000 1.117 128 I CA 0.899 62.129 61.300 -0.118 0.000 1.404 128 I CB -0.373 37.566 38.000 -0.102 0.000 1.071 128 I HN 0.189 nan 8.210 nan 0.000 0.419 129 A N 1.235 123.860 122.820 -0.325 0.000 1.883 129 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 129 A C 2.476 179.976 177.584 -0.141 0.000 1.186 129 A CA 2.140 53.993 52.037 -0.307 0.000 0.624 129 A CB -0.747 17.985 19.000 -0.447 0.000 0.822 129 A HN 0.422 nan 8.150 nan 0.000 0.444 130 R N -0.093 120.344 120.500 -0.105 0.000 2.083 130 R HA -0.189 4.151 4.340 -0.001 0.000 0.237 130 R C 1.963 178.237 176.300 -0.043 0.000 1.137 130 R CA 1.957 58.026 56.100 -0.052 0.000 0.951 130 R CB -0.391 29.890 30.300 -0.032 0.000 0.851 130 R HN 0.652 nan 8.270 nan 0.000 0.434 131 E N -0.110 120.061 120.200 -0.048 0.000 2.110 131 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 131 E C 1.524 178.104 176.600 -0.033 0.000 0.988 131 E CA 1.077 57.457 56.400 -0.034 0.000 0.804 131 E CB 0.122 29.803 29.700 -0.031 0.000 0.745 131 E HN 0.355 nan 8.360 nan 0.000 0.458 132 E N -0.616 119.557 120.200 -0.045 0.000 2.489 132 E HA 0.030 4.379 4.350 -0.001 0.000 0.193 132 E C 0.915 177.499 176.600 -0.027 0.000 1.057 132 E CA 0.582 56.962 56.400 -0.034 0.000 0.866 132 E CB 0.629 30.309 29.700 -0.034 0.000 0.916 132 E HN 0.356 nan 8.360 nan 0.000 0.500 133 G N 1.578 110.362 108.800 -0.027 0.000 2.176 133 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.252 133 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.252 133 G C 0.107 175.003 174.900 -0.007 0.000 1.024 133 G CA -0.039 45.052 45.100 -0.015 0.000 0.755 133 G HN 0.162 nan 8.290 nan 0.000 0.507 134 I N 0.287 120.846 120.570 -0.018 0.000 2.377 134 I HA 0.351 4.520 4.170 -0.001 0.000 0.293 134 I C 0.723 176.833 176.117 -0.011 0.000 0.987 134 I CA -0.930 60.369 61.300 -0.002 0.000 1.185 134 I CB 1.557 39.560 38.000 0.005 0.000 1.341 134 I HN 0.040 nan 8.210 nan 0.000 0.455 135 K N 3.628 124.036 120.400 0.014 0.000 2.270 135 K HA 0.305 4.625 4.320 -0.001 0.000 0.276 135 K C 0.208 176.797 176.600 -0.019 0.000 1.023 135 K CA -0.315 55.979 56.287 0.011 0.000 0.955 135 K CB 0.918 33.442 32.500 0.040 0.000 0.975 135 K HN 0.687 nan 8.250 nan 0.000 0.471 136 T N -1.467 113.068 114.554 -0.031 0.000 2.875 136 T HA 0.465 4.815 4.350 -0.001 0.000 0.284 136 T C -0.183 174.381 174.700 -0.228 0.000 0.995 136 T CA -0.893 61.135 62.100 -0.120 0.000 1.060 136 T CB 1.095 69.946 68.868 -0.029 0.000 0.967 136 T HN 0.137 nan 8.240 nan 0.000 0.476 137 V N 3.370 123.021 119.914 -0.439 0.000 2.531 137 V HA 0.588 4.708 4.120 -0.001 0.000 0.301 137 V C -1.012 174.757 176.094 -0.541 0.000 1.034 137 V CA -0.860 61.138 62.300 -0.504 0.000 0.865 137 V CB 1.108 32.530 31.823 -0.668 0.000 0.995 137 V HN 0.914 nan 8.190 nan 0.000 0.424 138 F N 4.653 124.544 119.950 -0.100 0.000 2.546 138 F HA 0.791 5.317 4.527 -0.001 0.000 0.320 138 F C -0.084 175.717 175.800 0.001 0.000 1.076 138 F CA -0.957 57.018 58.000 -0.041 0.000 0.928 138 F CB 2.049 41.034 39.000 -0.026 0.000 1.189 138 F HN 0.444 nan 8.300 nan 0.000 0.465 139 L N 1.491 122.827 121.223 0.188 0.000 2.334 139 L HA 1.030 5.370 4.340 -0.001 0.000 0.270 139 L C -0.861 176.041 176.870 0.054 0.000 1.018 139 L CA -0.903 53.992 54.840 0.092 0.000 0.811 139 L CB 1.478 43.535 42.059 -0.004 0.000 1.271 139 L HN 0.615 nan 8.230 nan 0.000 0.443 140 A N 1.171 123.998 122.820 0.012 0.000 2.455 140 A HA 0.959 5.278 4.320 -0.001 0.000 0.300 140 A C -0.603 176.974 177.584 -0.012 0.000 1.040 140 A CA -0.091 51.953 52.037 0.012 0.000 0.697 140 A CB 1.265 20.291 19.000 0.044 0.000 1.265 140 A HN 1.389 nan 8.150 nan 0.000 0.407 141 A N 2.290 125.098 122.820 -0.020 0.000 2.282 141 A HA 0.875 5.194 4.320 -0.001 0.000 0.324 141 A C -2.117 175.464 177.584 -0.005 0.000 1.119 141 A CA -1.847 50.172 52.037 -0.030 0.000 0.880 141 A CB 0.329 19.290 19.000 -0.065 0.000 1.294 141 A HN 0.448 nan 8.150 nan 0.000 0.493 142 P HA -0.112 nan 4.420 nan 0.000 0.223 142 P C 0.564 177.877 177.300 0.021 0.000 1.144 142 P CA 1.352 64.463 63.100 0.019 0.000 0.783 142 P CB 0.047 31.788 31.700 0.068 0.000 0.771 143 N N -2.095 116.608 118.700 0.006 0.000 2.268 143 N HA 0.003 4.743 4.740 -0.001 0.000 0.204 143 N C -0.376 175.134 175.510 -0.001 0.000 1.124 143 N CA 0.302 53.355 53.050 0.004 0.000 0.838 143 N CB -0.861 37.624 38.487 -0.004 0.000 0.994 143 N HN -0.095 nan 8.380 nan 0.000 0.489 144 T N 4.294 118.848 114.554 0.000 0.000 2.761 144 T HA 0.246 4.595 4.350 -0.001 0.000 0.296 144 T C -2.283 172.419 174.700 0.004 0.000 0.934 144 T CA -0.842 61.258 62.100 -0.001 0.000 1.091 144 T CB 1.534 70.404 68.868 0.003 0.000 0.896 144 T HN 0.258 nan 8.240 nan 0.000 0.515 145 P HA 0.270 nan 4.420 nan 0.000 0.276 145 P C 0.288 177.589 177.300 0.002 0.000 1.244 145 P CA -0.473 62.627 63.100 0.001 0.000 0.801 145 P CB 1.018 32.716 31.700 -0.003 0.000 1.006 146 D N 1.179 121.582 120.400 0.005 0.000 2.116 146 D HA -0.197 4.443 4.640 -0.001 0.000 0.193 146 D C 1.602 177.901 176.300 -0.001 0.000 0.998 146 D CA 1.772 55.776 54.000 0.007 0.000 0.836 146 D CB -0.336 40.469 40.800 0.008 0.000 0.951 146 D HN 0.487 nan 8.370 nan 0.000 0.449 147 E N 0.307 120.503 120.200 -0.007 0.000 2.085 147 E HA -0.144 4.206 4.350 -0.001 0.000 0.194 147 E C 2.075 178.660 176.600 -0.025 0.000 0.994 147 E CA 0.772 57.163 56.400 -0.015 0.000 0.801 147 E CB -0.175 29.516 29.700 -0.015 0.000 0.743 147 E HN 0.193 nan 8.360 nan 0.000 0.453 148 R N 0.207 120.692 120.500 -0.025 0.000 2.115 148 R HA 0.023 4.363 4.340 -0.001 0.000 0.226 148 R C 2.193 178.468 176.300 -0.041 0.000 1.100 148 R CA 0.572 56.648 56.100 -0.040 0.000 0.980 148 R CB -0.170 30.108 30.300 -0.036 0.000 0.875 148 R HN 0.216 nan 8.270 nan 0.000 0.445 149 L N 0.745 121.957 121.223 -0.018 0.000 2.083 149 L HA -0.213 4.127 4.340 -0.001 0.000 0.209 149 L C 2.219 179.081 176.870 -0.013 0.000 1.083 149 L CA 1.580 56.417 54.840 -0.005 0.000 0.752 149 L CB -0.198 41.871 42.059 0.017 0.000 0.899 149 L HN 0.180 nan 8.230 nan 0.000 0.433 150 K N -0.783 119.607 120.400 -0.017 0.000 2.057 150 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 150 K C 1.980 178.554 176.600 -0.043 0.000 1.049 150 K CA 1.221 57.496 56.287 -0.020 0.000 0.931 150 K CB -0.295 32.195 32.500 -0.017 0.000 0.714 150 K HN 0.112 nan 8.250 nan 0.000 0.440 151 V N 1.977 121.852 119.914 -0.065 0.000 2.295 151 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 151 V C 2.234 178.237 176.094 -0.152 0.000 1.049 151 V CA 1.627 63.866 62.300 -0.102 0.000 1.024 151 V CB -0.410 31.344 31.823 -0.115 0.000 0.648 151 V HN 0.260 nan 8.190 nan 0.000 0.447 152 I N 0.381 120.855 120.570 -0.160 0.000 2.163 152 I HA -0.281 3.889 4.170 -0.001 0.000 0.243 152 I C 2.364 178.410 176.117 -0.118 0.000 1.085 152 I CA 2.166 63.329 61.300 -0.228 0.000 1.347 152 I CB -0.427 37.496 38.000 -0.127 0.000 1.044 152 I HN 0.382 nan 8.210 nan 0.000 0.408 153 D N 0.870 121.248 120.400 -0.037 0.000 2.149 153 D HA -0.225 4.414 4.640 -0.001 0.000 0.198 153 D C 1.714 178.016 176.300 0.003 0.000 0.990 153 D CA 1.372 55.380 54.000 0.013 0.000 0.839 153 D CB -0.029 40.784 40.800 0.022 0.000 0.948 153 D HN 0.224 nan 8.370 nan 0.000 0.460 154 D N -0.797 119.584 120.400 -0.032 0.000 2.219 154 D HA -0.066 4.573 4.640 -0.001 0.000 0.205 154 D C 1.766 178.051 176.300 -0.024 0.000 0.970 154 D CA 0.664 54.648 54.000 -0.026 0.000 0.851 154 D CB -0.075 40.700 40.800 -0.041 0.000 0.943 154 D HN 0.426 nan 8.370 nan 0.000 0.488 155 M N -0.263 119.298 119.600 -0.066 0.000 2.509 155 M HA 0.035 4.514 4.480 -0.001 0.000 0.250 155 M C 0.361 176.757 176.300 0.160 0.000 1.132 155 M CA 0.397 55.679 55.300 -0.030 0.000 1.080 155 M CB 0.473 32.925 32.600 -0.246 0.000 1.408 155 M HN -0.290 nan 8.290 nan 0.000 0.484 156 T N 1.161 115.813 114.554 0.163 0.000 2.794 156 T HA 0.159 4.508 4.350 -0.001 0.000 0.296 156 T C 1.249 176.033 174.700 0.140 0.000 0.949 156 T CA 0.025 62.279 62.100 0.256 0.000 1.101 156 T CB 1.053 70.058 68.868 0.228 0.000 0.905 156 T HN 0.385 nan 8.240 nan 0.000 0.516 157 T N -0.373 114.251 114.554 0.116 0.000 2.985 157 T HA 0.294 4.644 4.350 -0.001 0.000 0.254 157 T C 1.699 176.436 174.700 0.062 0.000 1.021 157 T CA 0.200 62.343 62.100 0.071 0.000 0.957 157 T CB 0.305 69.205 68.868 0.054 0.000 1.047 157 T HN 0.552 nan 8.240 nan 0.000 0.511 158 G N 1.613 110.443 108.800 0.051 0.000 2.728 158 G HA2 0.543 4.503 3.960 -0.001 0.000 0.223 158 G HA3 0.543 4.503 3.960 -0.001 0.000 0.223 158 G C 0.004 175.032 174.900 0.213 0.000 1.379 158 G CA 0.084 45.236 45.100 0.087 0.000 0.870 158 G HN 0.676 nan 8.290 nan 0.000 0.591 159 F N -2.163 117.835 119.950 0.080 0.000 2.770 159 F HA 0.663 5.190 4.527 -0.001 0.000 0.313 159 F C -1.357 174.541 175.800 0.162 0.000 1.154 159 F CA -1.604 56.453 58.000 0.095 0.000 0.923 159 F CB 1.261 40.338 39.000 0.128 0.000 1.301 159 F HN 0.080 nan 8.300 nan 0.000 0.449 160 V N 2.529 122.662 119.914 0.364 0.000 2.432 160 V HA 0.227 4.347 4.120 -0.001 0.000 0.275 160 V C -1.124 175.243 176.094 0.455 0.000 1.043 160 V CA -0.475 61.995 62.300 0.284 0.000 0.925 160 V CB 0.993 32.949 31.823 0.221 0.000 0.985 160 V HN 0.703 nan 8.190 nan 0.000 0.466 161 Y N 6.317 126.721 120.300 0.173 0.000 2.385 161 Y HA 0.547 5.097 4.550 -0.001 0.000 0.341 161 Y C -0.353 175.618 175.900 0.119 0.000 0.965 161 Y CA -1.527 56.694 58.100 0.201 0.000 1.180 161 Y CB 0.885 39.429 38.460 0.140 0.000 1.139 161 Y HN 0.489 nan 8.280 nan 0.000 0.502 162 L N 7.916 129.179 121.223 0.067 0.000 2.276 162 L HA 0.593 4.933 4.340 -0.001 0.000 0.286 162 L C -0.179 176.569 176.870 -0.203 0.000 1.061 162 L CA -0.998 53.827 54.840 -0.025 0.000 0.807 162 L CB 0.824 42.952 42.059 0.114 0.000 1.177 162 L HN 0.475 nan 8.230 nan 0.000 0.429 163 V N -0.192 119.651 119.914 -0.117 0.000 3.074 163 V HA 0.722 4.842 4.120 -0.001 0.000 0.314 163 V C -0.208 175.938 176.094 0.086 0.000 1.117 163 V CA -0.411 61.828 62.300 -0.102 0.000 1.014 163 V CB 1.880 33.485 31.823 -0.363 0.000 1.057 163 V HN 0.760 nan 8.190 nan 0.000 0.438 164 S N 0.358 116.098 115.700 0.066 0.000 4.355 164 S HA 0.759 5.229 4.470 -0.001 0.000 0.201 164 S C 0.054 174.559 174.600 -0.157 0.000 1.044 164 S CA 0.496 58.659 58.200 -0.061 0.000 1.777 164 S CB 0.905 64.063 63.200 -0.071 0.000 0.797 164 S HN 1.442 nan 8.310 nan 0.000 0.774 165 L N -1.187 119.934 121.223 -0.171 0.000 1.217 165 L HA 0.152 4.491 4.340 -0.001 0.000 0.503 165 L C 0.420 177.161 176.870 -0.215 0.000 0.787 165 L CA 0.522 55.228 54.840 -0.223 0.000 2.047 165 L CB -1.313 40.554 42.059 -0.321 0.000 1.280 165 L HN 0.637 nan 8.230 nan 0.000 0.437 166 Y N 0.343 120.593 120.300 -0.083 0.000 2.337 166 Y HA 0.511 5.061 4.550 -0.001 0.000 0.293 166 Y C 1.968 177.827 175.900 -0.068 0.000 1.123 166 Y CA 1.329 59.383 58.100 -0.078 0.000 1.201 166 Y CB -0.388 38.009 38.460 -0.105 0.000 1.011 166 Y HN 0.281 nan 8.280 nan 0.000 0.545 167 G N 0.078 108.926 108.800 0.080 0.000 2.601 167 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.261 167 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.261 167 G C 0.184 175.095 174.900 0.018 0.000 1.289 167 G CA 0.026 45.146 45.100 0.033 0.000 0.920 167 G HN 0.385 nan 8.290 nan 0.000 0.571 168 T N -1.201 113.361 114.554 0.013 0.000 2.766 168 T HA 0.576 4.926 4.350 -0.001 0.000 0.295 168 T C 0.578 175.293 174.700 0.024 0.000 1.024 168 T CA 1.443 63.549 62.100 0.011 0.000 1.018 168 T CB 0.878 69.782 68.868 0.059 0.000 1.002 168 T HN 1.273 nan 8.240 nan 0.000 0.532 174 E N 2.589 122.883 120.200 0.157 0.000 2.830 174 E HA 0.168 4.518 4.350 -0.001 0.000 0.333 174 E C -0.936 175.669 176.600 0.007 0.000 0.974 174 E CA -0.519 55.952 56.400 0.118 0.000 0.819 174 E CB 0.707 30.465 29.700 0.097 0.000 1.293 174 E HN 0.392 nan 8.360 nan 0.000 0.419 175 I N 4.480 125.023 120.570 -0.045 0.000 2.752 175 I HA 0.103 4.272 4.170 -0.001 0.000 0.289 175 I C -1.846 174.246 176.117 -0.041 0.000 1.197 175 I CA -1.326 59.895 61.300 -0.132 0.000 1.432 175 I CB -0.519 37.309 38.000 -0.288 0.000 1.359 175 I HN 0.470 nan 8.210 nan 0.000 0.571 176 P HA 0.085 nan 4.420 nan 0.000 0.269 176 P C 0.563 177.815 177.300 -0.080 0.000 1.209 176 P CA -0.203 62.797 63.100 -0.167 0.000 0.776 176 P CB 0.583 32.083 31.700 -0.333 0.000 0.876 177 K N 0.492 120.871 120.400 -0.035 0.000 2.209 177 K HA -0.124 4.195 4.320 -0.001 0.000 0.204 177 K C 1.880 178.471 176.600 -0.014 0.000 1.048 177 K CA 1.408 57.724 56.287 0.049 0.000 0.940 177 K CB -0.443 32.047 32.500 -0.017 0.000 0.729 177 K HN 0.474 nan 8.250 nan 0.000 0.451 178 T N 0.410 114.882 114.554 -0.137 0.000 2.915 178 T HA -0.061 4.289 4.350 -0.001 0.000 0.269 178 T C 1.762 176.366 174.700 -0.160 0.000 1.071 178 T CA 1.160 63.182 62.100 -0.130 0.000 1.132 178 T CB -0.050 68.715 68.868 -0.173 0.000 0.878 178 T HN 0.312 nan 8.240 nan 0.000 0.479 179 A N -0.635 121.988 122.820 -0.328 0.000 1.898 179 A HA 0.091 4.410 4.320 -0.001 0.000 0.214 179 A C 1.968 179.278 177.584 -0.456 0.000 1.183 179 A CA 1.018 52.608 52.037 -0.743 0.000 0.622 179 A CB -0.902 17.260 19.000 -1.396 0.000 0.824 179 A HN 0.650 nan 8.150 nan 0.000 0.444 180 Y N -0.124 120.065 120.300 -0.185 0.000 2.242 180 Y HA -0.201 4.348 4.550 -0.001 0.000 0.291 180 Y C 2.281 178.189 175.900 0.013 0.000 1.137 180 Y CA 1.554 59.649 58.100 -0.008 0.000 1.181 180 Y CB -0.206 38.247 38.460 -0.011 0.000 0.989 180 Y HN 0.532 nan 8.280 nan 0.000 0.527 181 D N 0.070 120.543 120.400 0.121 0.000 2.117 181 D HA -0.197 4.443 4.640 -0.001 0.000 0.197 181 D C 2.180 178.525 176.300 0.074 0.000 0.987 181 D CA 0.888 54.934 54.000 0.077 0.000 0.829 181 D CB -0.232 40.587 40.800 0.031 0.000 0.961 181 D HN 0.280 nan 8.370 nan 0.000 0.460 182 L N -0.004 121.252 121.223 0.055 0.000 2.046 182 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 182 L C 2.236 179.194 176.870 0.147 0.000 1.077 182 L CA 1.018 55.910 54.840 0.085 0.000 0.747 182 L CB -0.346 41.758 42.059 0.075 0.000 0.896 182 L HN 0.261 nan 8.230 nan 0.000 0.432 183 L N 0.215 121.564 121.223 0.209 0.000 2.017 183 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 183 L C 2.752 179.716 176.870 0.157 0.000 1.073 183 L CA 1.741 56.713 54.840 0.220 0.000 0.745 183 L CB -0.795 41.434 42.059 0.284 0.000 0.894 183 L HN 0.196 nan 8.230 nan 0.000 0.432 184 R N -0.539 120.051 120.500 0.149 0.000 2.080 184 R HA -0.208 4.132 4.340 -0.001 0.000 0.236 184 R C 2.472 178.823 176.300 0.085 0.000 1.137 184 R CA 1.996 58.163 56.100 0.111 0.000 0.943 184 R CB -0.207 30.152 30.300 0.098 0.000 0.846 184 R HN 0.346 nan 8.270 nan 0.000 0.431 185 R N -0.261 120.286 120.500 0.079 0.000 2.081 185 R HA -0.103 4.237 4.340 -0.001 0.000 0.235 185 R C 2.358 178.696 176.300 0.064 0.000 1.131 185 R CA 1.577 57.714 56.100 0.061 0.000 0.960 185 R CB -0.370 29.962 30.300 0.053 0.000 0.856 185 R HN 0.303 nan 8.270 nan 0.000 0.436 186 A N 1.290 124.159 122.820 0.082 0.000 1.877 186 A HA -0.169 4.151 4.320 -0.001 0.000 0.216 186 A C 1.730 179.361 177.584 0.077 0.000 1.186 186 A CA 1.385 53.472 52.037 0.084 0.000 0.620 186 A CB -0.220 18.846 19.000 0.109 0.000 0.822 186 A HN 0.052 nan 8.150 nan 0.000 0.443 187 K N -0.395 120.054 120.400 0.082 0.000 2.360 187 K HA -0.078 4.241 4.320 -0.001 0.000 0.201 187 K C 1.889 178.522 176.600 0.055 0.000 1.046 187 K CA 1.131 57.461 56.287 0.071 0.000 0.945 187 K CB -0.333 32.212 32.500 0.076 0.000 0.750 187 K HN 0.602 nan 8.250 nan 0.000 0.464 188 R N 0.222 120.753 120.500 0.052 0.000 2.200 188 R HA 0.145 4.485 4.340 -0.001 0.000 0.208 188 R C 1.768 178.088 176.300 0.034 0.000 1.033 188 R CA 0.456 56.580 56.100 0.040 0.000 1.000 188 R CB 0.262 30.584 30.300 0.037 0.000 0.906 188 R HN 0.104 nan 8.270 nan 0.000 0.462 189 I N -0.634 119.958 120.570 0.038 0.000 3.565 189 I HA 0.056 4.226 4.170 -0.001 0.000 0.287 189 I C 0.409 176.546 176.117 0.033 0.000 1.193 189 I CA -0.235 61.084 61.300 0.031 0.000 1.402 189 I CB 0.508 38.526 38.000 0.029 0.000 1.284 189 I HN -0.004 nan 8.210 nan 0.000 0.454 190 C N 2.145 121.472 119.300 0.044 0.000 2.637 190 C HA 0.151 4.611 4.460 -0.001 0.000 0.418 190 C C 1.963 176.979 174.990 0.043 0.000 1.319 190 C CA -0.267 58.781 59.018 0.049 0.000 1.949 190 C CB 0.139 27.921 27.740 0.071 0.000 2.639 190 C HN 0.396 nan 8.230 nan 0.000 0.594 191 R N 1.256 121.777 120.500 0.036 0.000 2.173 191 R HA 0.022 4.362 4.340 -0.001 0.000 0.208 191 R C 0.334 176.653 176.300 0.031 0.000 1.035 191 R CA 0.431 56.548 56.100 0.028 0.000 1.004 191 R CB -0.050 30.263 30.300 0.021 0.000 0.917 191 R HN 0.725 nan 8.270 nan 0.000 0.462 192 N N 1.214 119.943 118.700 0.047 0.000 2.444 192 N HA 0.031 4.771 4.740 -0.001 0.000 0.255 192 N C -0.500 175.047 175.510 0.061 0.000 1.255 192 N CA 0.136 53.221 53.050 0.057 0.000 0.933 192 N CB 0.700 39.245 38.487 0.096 0.000 1.143 192 N HN -0.095 nan 8.380 nan 0.000 0.453 193 K N 0.314 120.731 120.400 0.027 0.000 2.219 193 K HA 0.277 4.596 4.320 -0.001 0.000 0.258 193 K C -0.801 175.892 176.600 0.155 0.000 1.008 193 K CA -0.234 56.053 56.287 0.000 0.000 0.928 193 K CB 0.712 33.054 32.500 -0.263 0.000 0.983 193 K HN 0.147 nan 8.250 nan 0.000 0.484 194 V N 1.185 121.213 119.914 0.189 0.000 2.604 194 V HA 0.539 4.659 4.120 -0.001 0.000 0.305 194 V C -0.603 175.665 176.094 0.290 0.000 1.043 194 V CA -0.862 61.599 62.300 0.267 0.000 0.888 194 V CB 1.649 33.579 31.823 0.177 0.000 0.995 194 V HN 0.915 nan 8.190 nan 0.000 0.429 195 A N 3.773 126.793 122.820 0.334 0.000 2.374 195 A HA 0.949 5.269 4.320 -0.001 0.000 0.317 195 A C -0.677 176.992 177.584 0.142 0.000 1.094 195 A CA -0.614 51.501 52.037 0.131 0.000 0.765 195 A CB 1.953 20.894 19.000 -0.098 0.000 1.268 195 A HN 1.436 nan 8.150 nan 0.000 0.438 196 V N -0.645 119.205 119.914 -0.107 0.000 2.680 196 V HA 0.931 5.050 4.120 -0.001 0.000 0.309 196 V C 0.116 176.022 176.094 -0.313 0.000 1.052 196 V CA -0.027 61.988 62.300 -0.475 0.000 0.908 196 V CB 1.599 32.730 31.823 -1.153 0.000 1.001 196 V HN 1.456 nan 8.190 nan 0.000 0.431 197 G N 2.795 111.417 108.800 -0.296 0.000 3.749 197 G HA2 0.556 4.515 3.960 -0.001 0.000 0.339 197 G HA3 0.556 4.515 3.960 -0.001 0.000 0.339 197 G C -0.451 174.487 174.900 0.063 0.000 1.513 197 G CA -0.267 44.833 45.100 -0.001 0.000 1.035 197 G HN 0.764 nan 8.290 nan 0.000 0.480 198 F N 1.209 121.122 119.950 -0.062 0.000 2.647 198 F HA 0.271 4.798 4.527 -0.001 0.000 0.300 198 F C 1.653 177.389 175.800 -0.106 0.000 1.106 198 F CA -0.221 57.712 58.000 -0.112 0.000 1.313 198 F CB 1.162 40.055 39.000 -0.179 0.000 1.007 198 F HN 0.579 nan 8.300 nan 0.000 0.536 199 G N 1.735 110.597 108.800 0.103 0.000 2.248 199 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.263 199 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.263 199 G C -0.169 174.760 174.900 0.048 0.000 1.082 199 G CA -0.397 44.735 45.100 0.053 0.000 0.863 199 G HN 0.101 nan 8.290 nan 0.000 0.495 200 V N 0.517 120.474 119.914 0.072 0.000 2.763 200 V HA 0.429 4.549 4.120 -0.001 0.000 0.306 200 V C 1.493 177.728 176.094 0.236 0.000 1.059 200 V CA 1.530 63.937 62.300 0.179 0.000 1.138 200 V CB 1.534 33.436 31.823 0.132 0.000 0.940 200 V HN 1.313 nan 8.190 nan 0.000 0.489 201 S N 2.054 117.999 115.700 0.408 0.000 2.661 201 S HA 0.258 4.727 4.470 -0.001 0.000 0.275 201 S C 0.056 174.656 174.600 -0.001 0.000 1.075 201 S CA -0.528 57.765 58.200 0.155 0.000 1.251 201 S CB 0.313 63.604 63.200 0.151 0.000 1.167 201 S HN 0.782 nan 8.310 nan 0.000 0.648 202 K N 0.298 120.600 120.400 -0.163 0.000 2.512 202 K HA 0.599 4.918 4.320 -0.001 0.000 0.263 202 K C 0.190 176.667 176.600 -0.204 0.000 0.966 202 K CA -1.026 55.098 56.287 -0.272 0.000 0.851 202 K CB 1.601 33.851 32.500 -0.415 0.000 1.395 202 K HN -0.109 nan 8.250 nan 0.000 0.440 203 R N 1.721 122.151 120.500 -0.117 0.000 2.113 203 R HA -0.231 4.109 4.340 -0.001 0.000 0.244 203 R C 1.607 177.890 176.300 -0.027 0.000 1.142 203 R CA 2.737 58.805 56.100 -0.054 0.000 0.953 203 R CB -0.626 29.649 30.300 -0.041 0.000 0.860 203 R HN 0.911 nan 8.270 nan 0.000 0.438 204 E N -1.701 118.463 120.200 -0.061 0.000 2.204 204 E HA -0.240 4.109 4.350 -0.001 0.000 0.195 204 E C 1.740 178.416 176.600 0.127 0.000 0.990 204 E CA 1.590 57.998 56.400 0.013 0.000 0.821 204 E CB -0.527 29.174 29.700 0.000 0.000 0.750 204 E HN 0.672 nan 8.360 nan 0.000 0.477 205 H N 0.552 119.662 119.070 0.065 0.000 2.326 205 H HA -0.066 4.489 4.556 -0.001 0.000 0.301 205 H C 2.313 177.685 175.328 0.073 0.000 1.081 205 H CA 1.163 57.261 56.048 0.084 0.000 1.334 205 H CB 0.229 30.029 29.762 0.063 0.000 1.385 205 H HN -0.001 nan 8.280 nan 0.000 0.504 206 V N 0.532 120.551 119.914 0.174 0.000 2.295 206 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 206 V C 2.484 178.631 176.094 0.088 0.000 1.049 206 V CA 1.460 63.816 62.300 0.094 0.000 1.024 206 V CB -0.417 31.435 31.823 0.048 0.000 0.648 206 V HN 0.244 nan 8.190 nan 0.000 0.447 207 V N -0.214 119.750 119.914 0.085 0.000 2.287 207 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 207 V C 2.692 178.849 176.094 0.105 0.000 1.053 207 V CA 2.477 64.823 62.300 0.077 0.000 1.027 207 V CB -0.823 31.036 31.823 0.060 0.000 0.646 207 V HN 0.632 nan 8.190 nan 0.000 0.447 208 S N -0.412 115.377 115.700 0.149 0.000 2.356 208 S HA -0.151 4.318 4.470 -0.001 0.000 0.223 208 S C 1.959 176.703 174.600 0.241 0.000 1.032 208 S CA 1.753 60.073 58.200 0.200 0.000 1.005 208 S CB -0.348 63.025 63.200 0.288 0.000 0.867 208 S HN 0.498 nan 8.310 nan 0.000 0.449 209 L N 0.868 122.221 121.223 0.216 0.000 2.046 209 L HA -0.058 4.282 4.340 -0.001 0.000 0.208 209 L C 2.508 179.449 176.870 0.118 0.000 1.077 209 L CA 1.057 55.997 54.840 0.167 0.000 0.747 209 L CB -0.508 41.591 42.059 0.067 0.000 0.896 209 L HN 0.347 nan 8.230 nan 0.000 0.432 210 L N -0.231 121.046 121.223 0.090 0.000 2.056 210 L HA -0.217 4.123 4.340 -0.001 0.000 0.207 210 L C 2.662 179.580 176.870 0.081 0.000 1.078 210 L CA 1.241 56.124 54.840 0.071 0.000 0.749 210 L CB -0.443 41.649 42.059 0.055 0.000 0.901 210 L HN 0.245 nan 8.230 nan 0.000 0.433 211 K N 0.076 120.530 120.400 0.090 0.000 2.147 211 K HA -0.169 4.150 4.320 -0.001 0.000 0.205 211 K C 1.603 178.257 176.600 0.091 0.000 1.049 211 K CA 1.090 57.425 56.287 0.080 0.000 0.936 211 K CB 0.190 32.734 32.500 0.075 0.000 0.722 211 K HN 0.181 nan 8.250 nan 0.000 0.446 212 E N -0.828 119.450 120.200 0.130 0.000 2.502 212 E HA 0.020 4.369 4.350 -0.001 0.000 0.194 212 E C 0.844 177.520 176.600 0.125 0.000 1.062 212 E CA 0.758 57.246 56.400 0.146 0.000 0.867 212 E CB 0.872 30.723 29.700 0.252 0.000 0.888 212 E HN 0.596 nan 8.360 nan 0.000 0.510 213 G N 0.792 109.653 108.800 0.101 0.000 2.184 213 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.206 213 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.206 213 G C 0.515 175.467 174.900 0.085 0.000 0.995 213 G CA -0.074 45.078 45.100 0.087 0.000 0.651 213 G HN 0.450 nan 8.290 nan 0.000 0.511 214 A N 0.237 123.105 122.820 0.081 0.000 2.492 214 A HA 0.583 4.902 4.320 -0.001 0.000 0.254 214 A C 1.104 178.736 177.584 0.081 0.000 1.091 214 A CA 1.043 53.117 52.037 0.062 0.000 0.768 214 A CB 0.001 19.004 19.000 0.004 0.000 1.028 214 A HN 0.457 nan 8.150 nan 0.000 0.498 215 N N 1.396 120.174 118.700 0.129 0.000 2.331 215 N HA 0.188 4.927 4.740 -0.001 0.000 0.180 215 N C 0.722 176.400 175.510 0.281 0.000 1.019 215 N CA 1.315 54.486 53.050 0.201 0.000 0.881 215 N CB 0.187 38.794 38.487 0.201 0.000 0.972 215 N HN 0.783 nan 8.380 nan 0.000 0.435 216 G N -0.850 108.027 108.800 0.128 0.000 2.706 216 G HA2 0.552 4.511 3.960 -0.001 0.000 0.297 216 G HA3 0.552 4.511 3.960 -0.001 0.000 0.297 216 G C -1.688 173.068 174.900 -0.240 0.000 1.403 216 G CA -0.404 44.550 45.100 -0.245 0.000 0.954 216 G HN -0.093 nan 8.290 nan 0.000 0.500 217 V N 1.478 121.244 119.914 -0.248 0.000 2.407 217 V HA 0.419 4.539 4.120 -0.001 0.000 0.291 217 V C 0.157 176.141 176.094 -0.183 0.000 1.018 217 V CA -0.737 61.456 62.300 -0.179 0.000 0.842 217 V CB 1.401 33.164 31.823 -0.101 0.000 0.996 217 V HN 0.607 nan 8.190 nan 0.000 0.426 218 V N 5.622 125.453 119.914 -0.138 0.000 2.649 218 V HA 0.371 4.491 4.120 -0.001 0.000 0.292 218 V C 0.005 176.089 176.094 -0.018 0.000 1.055 218 V CA -0.249 62.000 62.300 -0.086 0.000 1.023 218 V CB 1.802 33.617 31.823 -0.013 0.000 0.992 218 V HN 0.621 nan 8.190 nan 0.000 0.480 219 V N 4.399 124.315 119.914 0.003 0.000 2.380 219 V HA 0.626 4.746 4.120 -0.001 0.000 0.286 219 V C 0.634 176.777 176.094 0.083 0.000 1.015 219 V CA 0.418 62.736 62.300 0.029 0.000 0.834 219 V CB 0.814 32.637 31.823 0.000 0.000 1.009 219 V HN 0.989 nan 8.190 nan 0.000 0.428 220 G N 2.709 111.574 108.800 0.108 0.000 2.621 220 G HA2 0.024 3.983 3.960 -0.001 0.000 0.209 220 G HA3 0.024 3.983 3.960 -0.001 0.000 0.209 220 G C 1.580 176.562 174.900 0.137 0.000 1.379 220 G CA 0.921 46.138 45.100 0.195 0.000 0.766 220 G HN 0.693 nan 8.290 nan 0.000 0.599 221 S N 1.612 117.354 115.700 0.070 0.000 2.387 221 S HA -0.026 4.443 4.470 -0.001 0.000 0.230 221 S C 2.525 177.149 174.600 0.040 0.000 1.035 221 S CA 1.887 60.116 58.200 0.048 0.000 1.014 221 S CB -0.587 62.627 63.200 0.023 0.000 0.836 221 S HN 0.747 nan 8.310 nan 0.000 0.466 222 A N 1.478 124.322 122.820 0.040 0.000 2.019 222 A HA 0.197 4.517 4.320 -0.001 0.000 0.219 222 A C 2.272 179.858 177.584 0.003 0.000 1.164 222 A CA 1.294 53.345 52.037 0.023 0.000 0.644 222 A CB -0.605 18.412 19.000 0.029 0.000 0.805 222 A HN 0.581 nan 8.150 nan 0.000 0.449 223 L N -0.473 120.755 121.223 0.007 0.000 2.145 223 L HA -0.046 4.294 4.340 -0.001 0.000 0.201 223 L C 2.585 179.429 176.870 -0.044 0.000 1.075 223 L CA 1.046 55.866 54.840 -0.033 0.000 0.773 223 L CB -0.641 41.396 42.059 -0.037 0.000 0.936 223 L HN 0.352 nan 8.230 nan 0.000 0.451 224 V N -1.507 118.416 119.914 0.015 0.000 2.594 224 V HA -0.256 3.863 4.120 -0.001 0.000 0.253 224 V C 2.441 178.534 176.094 -0.001 0.000 1.069 224 V CA 1.946 64.260 62.300 0.023 0.000 1.082 224 V CB -0.889 30.999 31.823 0.108 0.000 0.680 224 V HN 0.493 nan 8.190 nan 0.000 0.469 225 K N 0.599 120.997 120.400 -0.003 0.000 2.097 225 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 225 K C 2.089 178.665 176.600 -0.041 0.000 1.049 225 K CA 2.115 58.393 56.287 -0.015 0.000 0.933 225 K CB -0.313 32.180 32.500 -0.010 0.000 0.717 225 K HN 0.579 nan 8.250 nan 0.000 0.442 226 I N 1.019 121.553 120.570 -0.060 0.000 2.252 226 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 226 I C 2.274 178.330 176.117 -0.101 0.000 1.102 226 I CA 1.004 62.248 61.300 -0.093 0.000 1.385 226 I CB -0.181 37.768 38.000 -0.084 0.000 1.064 226 I HN 0.172 nan 8.210 nan 0.000 0.414 227 I N 0.841 121.346 120.570 -0.108 0.000 2.226 227 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 227 I C 2.616 178.730 176.117 -0.005 0.000 1.100 227 I CA 1.640 62.890 61.300 -0.083 0.000 1.374 227 I CB -0.843 37.103 38.000 -0.090 0.000 1.057 227 I HN 0.263 nan 8.210 nan 0.000 0.413 228 G N -0.151 108.646 108.800 -0.005 0.000 2.470 228 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.220 228 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.220 228 G C 1.552 176.448 174.900 -0.005 0.000 1.121 228 G CA 0.634 45.740 45.100 0.011 0.000 0.766 228 G HN 0.472 nan 8.290 nan 0.000 0.553 229 E N -0.305 119.873 120.200 -0.037 0.000 2.127 229 E HA 0.032 4.382 4.350 -0.001 0.000 0.191 229 E C 1.792 178.348 176.600 -0.074 0.000 0.964 229 E CA 0.321 56.684 56.400 -0.062 0.000 0.832 229 E CB 0.168 29.808 29.700 -0.100 0.000 0.790 229 E HN 0.105 nan 8.360 nan 0.000 0.465 230 K N 0.131 120.484 120.400 -0.079 0.000 2.354 230 K HA 0.182 4.502 4.320 -0.001 0.000 0.194 230 K C 1.061 177.692 176.600 0.052 0.000 1.038 230 K CA 0.657 56.912 56.287 -0.053 0.000 1.052 230 K CB 0.836 33.276 32.500 -0.101 0.000 0.861 230 K HN 0.270 nan 8.250 nan 0.000 0.535 231 G N 2.480 111.324 108.800 0.073 0.000 2.596 231 G HA2 -0.427 3.533 3.960 -0.001 0.000 0.295 231 G HA3 -0.427 3.533 3.960 -0.001 0.000 0.295 231 G C 0.749 175.804 174.900 0.257 0.000 1.240 231 G CA 0.714 45.898 45.100 0.140 0.000 0.985 231 G HN 0.332 nan 8.290 nan 0.000 0.555 232 R N 0.854 121.478 120.500 0.207 0.000 2.200 232 R HA -0.026 4.313 4.340 -0.001 0.000 0.234 232 R C 1.584 178.044 176.300 0.267 0.000 1.127 232 R CA 1.444 57.671 56.100 0.211 0.000 0.989 232 R CB -0.141 30.217 30.300 0.097 0.000 0.869 232 R HN 0.484 nan 8.270 nan 0.000 0.459 233 E N 0.168 120.511 120.200 0.237 0.000 2.403 233 E HA 0.098 4.447 4.350 -0.001 0.000 0.188 233 E C 1.049 177.854 176.600 0.342 0.000 1.056 233 E CA 0.073 56.626 56.400 0.255 0.000 0.892 233 E CB 0.800 30.628 29.700 0.214 0.000 1.049 233 E HN 0.315 nan 8.360 nan 0.000 0.465 234 A N 0.483 123.493 122.820 0.317 0.000 2.067 234 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 234 A C 2.197 179.874 177.584 0.155 0.000 1.156 234 A CA 1.131 53.287 52.037 0.198 0.000 0.683 234 A CB -0.414 18.498 19.000 -0.147 0.000 0.808 234 A HN 0.170 nan 8.150 nan 0.000 0.455 235 T N 1.178 115.875 114.554 0.238 0.000 2.567 235 T HA -0.285 4.065 4.350 -0.001 0.000 0.261 235 T C 1.663 176.394 174.700 0.050 0.000 1.123 235 T CA 2.301 64.517 62.100 0.194 0.000 1.166 235 T CB -0.511 68.519 68.868 0.269 0.000 0.860 235 T HN 0.696 nan 8.240 nan 0.000 0.436 236 E N 0.929 121.101 120.200 -0.046 0.000 2.110 236 E HA -0.042 4.308 4.350 -0.001 0.000 0.193 236 E C 1.883 178.306 176.600 -0.294 0.000 0.988 236 E CA 1.090 57.355 56.400 -0.225 0.000 0.804 236 E CB -0.719 28.734 29.700 -0.413 0.000 0.745 236 E HN 0.639 nan 8.360 nan 0.000 0.458 237 F N 0.283 120.217 119.950 -0.026 0.000 2.325 237 F HA 0.029 4.556 4.527 -0.000 0.000 0.299 237 F C 1.905 177.655 175.800 -0.083 0.000 1.090 237 F CA 0.527 58.497 58.000 -0.050 0.000 1.392 237 F CB -0.269 38.701 39.000 -0.051 0.000 1.053 237 F HN -0.053 nan 8.300 nan 0.000 0.521 238 L N 0.099 121.345 121.223 0.039 0.000 2.027 238 L HA -0.197 4.143 4.340 -0.001 0.000 0.206 238 L C 2.331 179.156 176.870 -0.074 0.000 1.074 238 L CA 1.446 56.253 54.840 -0.056 0.000 0.745 238 L CB -0.632 41.341 42.059 -0.144 0.000 0.898 238 L HN 0.069 nan 8.230 nan 0.000 0.433 239 K N -0.164 120.204 120.400 -0.053 0.000 2.057 239 K HA -0.159 4.161 4.320 -0.001 0.000 0.207 239 K C 2.163 178.657 176.600 -0.175 0.000 1.049 239 K CA 1.000 57.234 56.287 -0.088 0.000 0.931 239 K CB -0.110 32.423 32.500 0.054 0.000 0.714 239 K HN 0.112 nan 8.250 nan 0.000 0.440 240 K N 1.265 121.604 120.400 -0.101 0.000 2.097 240 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 240 K C 2.069 178.615 176.600 -0.090 0.000 1.049 240 K CA 1.216 57.452 56.287 -0.085 0.000 0.933 240 K CB -0.083 32.390 32.500 -0.045 0.000 0.717 240 K HN -0.035 nan 8.250 nan 0.000 0.442 241 K N 1.286 121.643 120.400 -0.073 0.000 2.062 241 K HA -0.040 4.280 4.320 -0.001 0.000 0.205 241 K C 1.918 178.442 176.600 -0.126 0.000 1.051 241 K CA 1.040 57.285 56.287 -0.070 0.000 0.941 241 K CB -0.443 32.033 32.500 -0.040 0.000 0.719 241 K HN -0.132 nan 8.250 nan 0.000 0.440 242 V N 1.297 121.088 119.914 -0.204 0.000 2.427 242 V HA -0.194 3.926 4.120 -0.001 0.000 0.248 242 V C 2.168 178.058 176.094 -0.339 0.000 1.051 242 V CA 2.045 64.176 62.300 -0.281 0.000 1.048 242 V CB -0.455 31.122 31.823 -0.411 0.000 0.666 242 V HN 0.408 nan 8.190 nan 0.000 0.456 243 E N -0.189 119.771 120.200 -0.400 0.000 2.085 243 E HA -0.284 4.066 4.350 -0.001 0.000 0.194 243 E C 2.327 178.847 176.600 -0.133 0.000 0.994 243 E CA 1.556 57.789 56.400 -0.278 0.000 0.801 243 E CB -0.126 29.459 29.700 -0.192 0.000 0.743 243 E HN 0.705 nan 8.360 nan 0.000 0.453 244 E N 0.729 120.864 120.200 -0.108 0.000 2.077 244 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 244 E C 2.087 178.651 176.600 -0.060 0.000 0.989 244 E CA 0.855 57.216 56.400 -0.066 0.000 0.800 244 E CB -0.047 29.621 29.700 -0.053 0.000 0.746 244 E HN 0.255 nan 8.360 nan 0.000 0.452 245 L N 0.578 121.757 121.223 -0.073 0.000 2.201 245 L HA -0.107 4.232 4.340 -0.001 0.000 0.212 245 L C 2.366 179.212 176.870 -0.040 0.000 1.105 245 L CA 0.506 55.315 54.840 -0.052 0.000 0.775 245 L CB -0.141 41.888 42.059 -0.050 0.000 0.913 245 L HN 0.243 nan 8.230 nan 0.000 0.440 246 L N -0.406 120.784 121.223 -0.055 0.000 2.558 246 L HA 0.126 4.465 4.340 -0.001 0.000 0.225 246 L C 1.420 178.287 176.870 -0.006 0.000 1.128 246 L CA 0.452 55.279 54.840 -0.022 0.000 0.868 246 L CB -0.418 41.633 42.059 -0.014 0.000 1.006 246 L HN 0.471 nan 8.230 nan 0.000 0.454 247 G N 1.681 110.471 108.800 -0.018 0.000 2.198 247 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.260 247 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.260 247 G C 0.466 175.367 174.900 0.002 0.000 1.025 247 G CA 0.542 45.638 45.100 -0.008 0.000 0.769 247 G HN 0.467 nan 8.290 nan 0.000 0.507 248 I N 0.000 120.572 120.570 0.003 0.000 2.984 248 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 248 I CA 0.000 61.313 61.300 0.021 0.000 1.566 248 I CB 0.000 38.022 38.000 0.036 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494