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 3ijs_1_C DATA FIRST_RESID 2 DATA SEQUENCE IVMTQSPSSL AVSAGEKVTM ScKSSRTRKN YLAWYQQKPG QSPKLLIYWA DATA SEQUENCE STRESGVPDR FTGSGSGTDF TLTISSVQAE DLAVYYcKQS NNLRTFGGGT DATA SEQUENCE KLEIKRADAA PTVSIFPPSS EQLTSGGASV VcFLNNFYPK DINVKWKIDG DATA SEQUENCE SERQNGVLNS WTDQDSKDST YSMSSTLTLT KDEYERHNSY TcEATHKTST DATA SEQUENCE SPIVKSFNRN 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.121 176.117 0.006 0.000 1.063 2 I CA 0.000 61.301 61.300 0.001 0.000 1.566 2 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 3 V N 6.131 126.055 119.914 0.017 0.000 2.461 3 V HA 0.404 4.525 4.120 0.001 0.000 0.275 3 V C 0.258 176.370 176.094 0.031 0.000 1.047 3 V CA -0.134 62.181 62.300 0.025 0.000 0.955 3 V CB 1.237 33.077 31.823 0.029 0.000 0.988 3 V HN 0.489 nan 8.190 nan 0.000 0.471 4 M N 3.984 123.604 119.600 0.034 0.000 2.227 4 M HA 0.453 4.934 4.480 0.001 0.000 0.335 4 M C -0.251 176.085 176.300 0.061 0.000 1.053 4 M CA -0.105 55.218 55.300 0.038 0.000 0.973 4 M CB 1.463 34.072 32.600 0.015 0.000 1.623 4 M HN 0.565 nan 8.290 nan 0.000 0.434 5 T N 3.238 117.834 114.554 0.070 0.000 2.863 5 T HA 0.593 4.944 4.350 0.001 0.000 0.285 5 T C -0.573 174.188 174.700 0.101 0.000 1.009 5 T CA -0.533 61.617 62.100 0.082 0.000 0.989 5 T CB 2.146 71.058 68.868 0.075 0.000 1.004 5 T HN 0.543 nan 8.240 nan 0.000 0.455 6 Q N 1.321 121.187 119.800 0.110 0.000 2.372 6 Q HA 0.710 5.051 4.340 0.001 0.000 0.273 6 Q C -1.179 174.893 176.000 0.121 0.000 1.078 6 Q CA -0.862 55.024 55.803 0.138 0.000 0.806 6 Q CB 2.291 31.122 28.738 0.155 0.000 1.332 6 Q HN 0.808 nan 8.270 nan 0.000 0.435 7 S N 0.784 116.564 115.700 0.133 0.000 2.537 7 S HA 0.681 5.152 4.470 0.001 0.000 0.270 7 S C -2.913 171.746 174.600 0.098 0.000 1.142 7 S CA -1.266 56.994 58.200 0.100 0.000 0.870 7 S CB 2.066 65.315 63.200 0.081 0.000 1.112 7 S HN 0.330 nan 8.310 nan 0.000 0.466 8 P HA 0.225 nan 4.420 nan 0.000 0.274 8 P C 1.031 178.370 177.300 0.064 0.000 1.256 8 P CA -0.414 62.722 63.100 0.059 0.000 0.795 8 P CB 0.696 32.422 31.700 0.044 0.000 1.038 9 S N -0.678 115.053 115.700 0.053 0.000 2.423 9 S HA -0.004 4.467 4.470 0.001 0.000 0.231 9 S C 0.805 175.432 174.600 0.044 0.000 1.014 9 S CA 0.800 59.029 58.200 0.049 0.000 0.965 9 S CB -0.755 62.469 63.200 0.040 0.000 0.785 9 S HN 0.786 nan 8.310 nan 0.000 0.495 10 S N 0.271 115.997 115.700 0.043 0.000 2.565 10 S HA 0.675 5.145 4.470 0.001 0.000 0.274 10 S C -1.197 173.430 174.600 0.045 0.000 1.144 10 S CA -0.830 57.398 58.200 0.047 0.000 0.849 10 S CB 1.191 64.414 63.200 0.038 0.000 1.103 10 S HN 1.120 nan 8.310 nan 0.000 0.455 11 L N -0.739 120.516 121.223 0.054 0.000 2.622 11 L HA 1.039 5.380 4.340 0.001 0.000 0.258 11 L C -1.272 175.636 176.870 0.063 0.000 0.996 11 L CA -1.190 53.679 54.840 0.048 0.000 0.858 11 L CB 1.362 43.441 42.059 0.033 0.000 1.449 11 L HN 1.197 nan 8.230 nan 0.000 0.411 12 A N 1.924 124.783 122.820 0.065 0.000 2.343 12 A HA 0.845 5.166 4.320 0.001 0.000 0.308 12 A C -0.718 176.902 177.584 0.060 0.000 1.092 12 A CA -0.195 51.893 52.037 0.086 0.000 0.751 12 A CB 1.758 20.840 19.000 0.137 0.000 1.203 12 A HN 1.640 nan 8.150 nan 0.000 0.452 13 V N 0.330 120.269 119.914 0.041 0.000 2.962 13 V HA 0.841 4.961 4.120 0.001 0.000 0.313 13 V C -0.078 176.017 176.094 0.000 0.000 1.099 13 V CA -0.566 61.743 62.300 0.015 0.000 0.971 13 V CB 1.722 33.539 31.823 -0.010 0.000 1.028 13 V HN 0.798 nan 8.190 nan 0.000 0.430 14 S N 2.451 118.144 115.700 -0.011 0.000 2.580 14 S HA 0.685 5.156 4.470 0.001 0.000 0.274 14 S C 0.612 175.186 174.600 -0.043 0.000 1.329 14 S CA 0.095 58.275 58.200 -0.033 0.000 1.036 14 S CB 1.232 64.415 63.200 -0.028 0.000 0.919 14 S HN 1.692 nan 8.310 nan 0.000 0.515 15 A N 1.447 124.235 122.820 -0.054 0.000 2.561 15 A HA 0.458 4.779 4.320 0.001 0.000 0.234 15 A C 1.563 179.115 177.584 -0.053 0.000 1.055 15 A CA 0.394 52.398 52.037 -0.055 0.000 0.756 15 A CB -1.041 17.925 19.000 -0.057 0.000 0.986 15 A HN 1.831 nan 8.150 nan 0.000 0.505 16 G N 0.761 109.525 108.800 -0.061 0.000 2.225 16 G HA2 -0.185 3.776 3.960 0.001 0.000 0.254 16 G HA3 -0.185 3.776 3.960 0.001 0.000 0.254 16 G C 0.113 174.976 174.900 -0.061 0.000 0.988 16 G CA 0.429 45.493 45.100 -0.060 0.000 0.625 16 G HN 0.832 nan 8.290 nan 0.000 0.527 17 E N 0.705 120.870 120.200 -0.059 0.000 2.319 17 E HA 0.408 4.759 4.350 0.001 0.000 0.268 17 E C 0.440 176.995 176.600 -0.074 0.000 1.050 17 E CA -0.597 55.769 56.400 -0.056 0.000 0.878 17 E CB 1.455 31.130 29.700 -0.042 0.000 1.066 17 E HN 0.456 nan 8.360 nan 0.000 0.406 18 K N 0.715 121.072 120.400 -0.073 0.000 2.219 18 K HA 0.303 4.623 4.320 0.001 0.000 0.258 18 K C -0.753 175.793 176.600 -0.089 0.000 1.008 18 K CA -0.350 55.883 56.287 -0.090 0.000 0.928 18 K CB 0.904 33.358 32.500 -0.077 0.000 0.983 18 K HN 0.201 nan 8.250 nan 0.000 0.484 19 V N 1.532 121.376 119.914 -0.116 0.000 3.049 19 V HA 0.464 4.585 4.120 0.001 0.000 0.309 19 V C -1.297 174.715 176.094 -0.137 0.000 1.148 19 V CA -0.393 61.838 62.300 -0.116 0.000 0.990 19 V CB 2.441 34.183 31.823 -0.134 0.000 1.039 19 V HN 0.984 nan 8.190 nan 0.000 0.430 20 T N 6.241 120.727 114.554 -0.114 0.000 2.933 20 T HA 0.737 5.087 4.350 0.001 0.000 0.305 20 T C -1.169 173.476 174.700 -0.090 0.000 1.092 20 T CA -0.399 61.633 62.100 -0.113 0.000 1.008 20 T CB 1.225 70.052 68.868 -0.068 0.000 1.102 20 T HN 0.626 nan 8.240 nan 0.000 0.469 21 M N 2.328 121.867 119.600 -0.101 0.000 2.446 21 M HA 0.476 4.956 4.480 0.001 0.000 0.294 21 M C -0.593 175.784 176.300 0.128 0.000 1.158 21 M CA -0.793 54.505 55.300 -0.003 0.000 0.899 21 M CB 2.679 35.256 32.600 -0.039 0.000 1.687 21 M HN 0.423 nan 8.290 nan 0.000 0.455 22 S N 1.040 116.859 115.700 0.200 0.000 2.489 22 S HA 0.549 5.020 4.470 0.001 0.000 0.291 22 S C -1.302 173.511 174.600 0.356 0.000 1.151 22 S CA -0.630 57.723 58.200 0.255 0.000 1.082 22 S CB 1.206 64.499 63.200 0.155 0.000 1.019 22 S HN 0.783 nan 8.310 nan 0.000 0.492 23 c N 5.424 124.270 118.600 0.410 0.000 2.381 23 c HA 0.645 5.215 4.570 0.001 0.000 0.328 23 c C -0.589 173.664 174.090 0.271 0.000 1.190 23 c CA -0.750 55.745 56.329 0.277 0.000 1.369 23 c CB -0.158 42.391 42.510 0.065 0.000 2.029 23 c HN 0.941 nan 8.230 nan 0.000 0.448 24 K N 4.033 124.542 120.400 0.182 0.000 2.292 24 K HA 0.663 4.983 4.320 0.001 0.000 0.257 24 K C -0.219 176.464 176.600 0.137 0.000 0.940 24 K CA -0.039 56.349 56.287 0.168 0.000 0.811 24 K CB 1.584 34.151 32.500 0.113 0.000 1.120 24 K HN 0.857 nan 8.250 nan 0.000 0.428 25 S N 1.071 116.868 115.700 0.163 0.000 2.549 25 S HA 0.142 4.613 4.470 0.001 0.000 0.297 25 S C 0.917 175.567 174.600 0.084 0.000 1.115 25 S CA -0.570 57.699 58.200 0.115 0.000 1.059 25 S CB 1.653 64.939 63.200 0.144 0.000 1.046 25 S HN 0.658 nan 8.310 nan 0.000 0.506 26 S N 1.360 117.094 115.700 0.056 0.000 2.481 26 S HA -0.097 4.373 4.470 0.001 0.000 0.231 26 S C 1.343 175.966 174.600 0.038 0.000 0.996 26 S CA 0.805 59.030 58.200 0.042 0.000 0.942 26 S CB -0.777 62.442 63.200 0.030 0.000 0.768 26 S HN 1.549 nan 8.310 nan 0.000 0.520 27 R N 0.461 120.941 120.500 -0.032 0.000 2.707 27 R HA -0.218 4.123 4.340 0.001 0.000 0.241 27 R C 1.209 177.503 176.300 -0.010 0.000 0.746 27 R CA 2.827 58.918 56.100 -0.015 0.000 1.713 27 R CB -2.941 27.355 30.300 -0.007 0.000 1.214 27 R HN 0.614 nan 8.270 nan 0.000 0.559 28 T N -1.838 112.717 114.554 0.001 0.000 3.081 28 T HA 0.316 4.667 4.350 0.001 0.000 0.255 28 T C 0.795 175.459 174.700 -0.061 0.000 1.113 28 T CA 0.417 62.506 62.100 -0.019 0.000 1.082 28 T CB -0.173 68.716 68.868 0.034 0.000 0.939 28 T HN 0.562 nan 8.240 nan 0.000 0.506 29 R N 0.893 121.374 120.500 -0.032 0.000 3.641 29 R HA -0.131 4.209 4.340 0.001 0.000 0.286 29 R C -0.826 175.453 176.300 -0.035 0.000 1.153 29 R CA 0.792 56.874 56.100 -0.031 0.000 0.775 29 R CB -1.649 28.629 30.300 -0.038 0.000 1.215 29 R HN 0.576 nan 8.270 nan 0.000 0.474 30 K N 0.311 120.706 120.400 -0.009 0.000 2.328 30 K HA 0.357 4.678 4.320 0.001 0.000 0.246 30 K C -0.514 176.217 176.600 0.220 0.000 0.955 30 K CA -1.037 55.254 56.287 0.007 0.000 0.817 30 K CB 1.245 33.559 32.500 -0.309 0.000 1.208 30 K HN -0.033 nan 8.250 nan 0.000 0.432 31 N N 1.161 120.031 118.700 0.284 0.000 2.434 31 N HA 0.143 4.884 4.740 0.001 0.000 0.272 31 N C -1.075 174.720 175.510 0.475 0.000 1.040 31 N CA -0.391 52.880 53.050 0.368 0.000 0.956 31 N CB 0.412 39.163 38.487 0.439 0.000 1.108 31 N HN 0.459 nan 8.380 nan 0.000 0.481 32 Y N 2.125 122.491 120.300 0.111 0.000 2.851 32 Y HA 0.203 4.754 4.550 0.001 0.000 0.369 32 Y C -0.201 175.653 175.900 -0.076 0.000 1.226 32 Y CA -0.689 57.469 58.100 0.096 0.000 1.949 32 Y CB 0.052 38.556 38.460 0.072 0.000 2.059 32 Y HN 0.369 nan 8.280 nan 0.000 0.420 33 L N 1.539 122.730 121.223 -0.053 0.000 2.386 33 L HA 0.889 5.230 4.340 0.001 0.000 0.271 33 L C -0.889 175.841 176.870 -0.233 0.000 0.993 33 L CA -0.422 54.219 54.840 -0.332 0.000 0.819 33 L CB 1.466 42.992 42.059 -0.889 0.000 1.294 33 L HN 0.202 nan 8.230 nan 0.000 0.414 34 A N 3.365 126.024 122.820 -0.269 0.000 2.413 34 A HA 0.800 5.120 4.320 0.001 0.000 0.307 34 A C -2.120 175.287 177.584 -0.295 0.000 1.087 34 A CA -0.489 51.432 52.037 -0.193 0.000 0.750 34 A CB 0.871 19.786 19.000 -0.141 0.000 1.296 34 A HN 0.718 nan 8.150 nan 0.000 0.423 35 W N 0.088 121.295 121.300 -0.156 0.000 2.573 35 W HA 0.664 5.325 4.660 0.001 0.000 0.326 35 W C -1.206 175.186 176.519 -0.212 0.000 1.049 35 W CA 0.121 57.451 57.345 -0.025 0.000 1.220 35 W CB 1.421 30.899 29.460 0.030 0.000 1.373 35 W HN 0.580 nan 8.180 nan 0.000 0.507 36 Y N 1.374 121.917 120.300 0.405 0.000 2.409 36 Y HA 0.319 4.869 4.550 0.001 0.000 0.343 36 Y C -0.020 176.012 175.900 0.220 0.000 0.973 36 Y CA -1.326 56.938 58.100 0.272 0.000 1.064 36 Y CB 2.078 40.694 38.460 0.260 0.000 1.207 36 Y HN 0.285 nan 8.280 nan 0.000 0.452 37 Q N 3.340 123.234 119.800 0.156 0.000 2.325 37 Q HA 0.304 4.644 4.340 0.001 0.000 0.262 37 Q C -1.339 174.602 176.000 -0.098 0.000 0.968 37 Q CA -0.717 54.978 55.803 -0.180 0.000 0.877 37 Q CB 1.382 29.938 28.738 -0.303 0.000 1.253 37 Q HN 0.770 nan 8.270 nan 0.000 0.448 38 Q N 4.226 123.950 119.800 -0.126 0.000 2.381 38 Q HA 0.301 4.641 4.340 0.001 0.000 0.263 38 Q C -1.172 174.778 176.000 -0.083 0.000 1.030 38 Q CA -0.421 55.365 55.803 -0.027 0.000 0.772 38 Q CB 1.140 29.955 28.738 0.128 0.000 1.232 38 Q HN 0.505 nan 8.270 nan 0.000 0.476 39 K N 3.476 123.837 120.400 -0.066 0.000 2.098 39 K HA 0.389 4.709 4.320 0.001 0.000 0.257 39 K C -2.430 174.162 176.600 -0.013 0.000 0.999 39 K CA -1.856 54.404 56.287 -0.045 0.000 0.924 39 K CB 0.434 32.915 32.500 -0.032 0.000 1.028 39 K HN 0.390 nan 8.250 nan 0.000 0.466 40 P HA -0.070 nan 4.420 nan 0.000 0.261 40 P C 0.426 177.733 177.300 0.011 0.000 1.183 40 P CA 0.945 64.055 63.100 0.016 0.000 0.761 40 P CB 0.277 31.993 31.700 0.026 0.000 0.785 41 G N 1.825 110.631 108.800 0.011 0.000 2.155 41 G HA2 -0.257 3.704 3.960 0.001 0.000 0.257 41 G HA3 -0.257 3.704 3.960 0.001 0.000 0.257 41 G C 0.018 174.916 174.900 -0.004 0.000 0.983 41 G CA -0.122 44.981 45.100 0.005 0.000 0.676 41 G HN 0.584 nan 8.290 nan 0.000 0.528 42 Q N -0.277 119.519 119.800 -0.007 0.000 2.359 42 Q HA 0.654 4.995 4.340 0.001 0.000 0.275 42 Q C -0.142 175.845 176.000 -0.021 0.000 1.082 42 Q CA -0.615 55.180 55.803 -0.013 0.000 0.849 42 Q CB 1.740 30.471 28.738 -0.011 0.000 1.377 42 Q HN 0.228 nan 8.270 nan 0.000 0.452 43 S N 1.747 117.432 115.700 -0.025 0.000 2.603 43 S HA 0.332 4.803 4.470 0.001 0.000 0.268 43 S C -2.245 172.340 174.600 -0.024 0.000 1.317 43 S CA -0.955 57.222 58.200 -0.039 0.000 1.012 43 S CB 0.176 63.352 63.200 -0.039 0.000 0.926 43 S HN 0.357 nan 8.310 nan 0.000 0.539 44 P HA 0.221 nan 4.420 nan 0.000 0.269 44 P C -0.702 176.657 177.300 0.100 0.000 1.209 44 P CA -0.233 62.882 63.100 0.024 0.000 0.776 44 P CB 0.400 32.054 31.700 -0.076 0.000 0.876 45 K N 2.363 122.858 120.400 0.158 0.000 2.397 45 K HA 0.396 4.716 4.320 0.001 0.000 0.253 45 K C -1.125 175.570 176.600 0.158 0.000 0.932 45 K CA -1.029 55.338 56.287 0.133 0.000 0.795 45 K CB 1.122 33.636 32.500 0.025 0.000 1.159 45 K HN 0.256 nan 8.250 nan 0.000 0.424 46 L N 5.888 127.167 121.223 0.094 0.000 2.418 46 L HA 0.145 4.486 4.340 0.001 0.000 0.274 46 L C -0.031 176.756 176.870 -0.139 0.000 1.135 46 L CA 0.557 55.282 54.840 -0.191 0.000 0.870 46 L CB 0.355 42.328 42.059 -0.143 0.000 1.154 46 L HN 0.870 nan 8.230 nan 0.000 0.462 47 L N 5.131 126.251 121.223 -0.171 0.000 2.435 47 L HA 0.311 4.651 4.340 0.001 0.000 0.195 47 L C 0.041 176.867 176.870 -0.073 0.000 1.072 47 L CA 0.055 54.817 54.840 -0.131 0.000 0.833 47 L CB 0.167 42.118 42.059 -0.180 0.000 1.081 47 L HN 0.449 nan 8.230 nan 0.000 0.485 48 I N -0.296 120.259 120.570 -0.025 0.000 2.545 48 I HA 0.301 4.471 4.170 0.001 0.000 0.292 48 I C -1.055 175.065 176.117 0.005 0.000 1.040 48 I CA -0.600 60.693 61.300 -0.011 0.000 1.068 48 I CB 1.750 39.834 38.000 0.139 0.000 1.251 48 I HN 0.040 nan 8.210 nan 0.000 0.424 49 Y N 1.840 122.094 120.300 -0.076 0.000 2.605 49 Y HA 0.584 5.134 4.550 0.001 0.000 0.343 49 Y C -0.560 175.340 175.900 0.000 0.000 1.036 49 Y CA -1.362 56.633 58.100 -0.175 0.000 1.065 49 Y CB 0.818 39.029 38.460 -0.416 0.000 1.288 49 Y HN 0.561 nan 8.280 nan 0.000 0.481 50 W N 1.352 122.739 121.300 0.144 0.000 5.271 50 W HA -0.290 4.371 4.660 0.001 0.000 0.364 50 W C 1.127 177.689 176.519 0.071 0.000 1.342 50 W CA 2.436 59.829 57.345 0.080 0.000 0.899 50 W CB -1.944 27.581 29.460 0.107 0.000 2.450 50 W HN 1.603 nan 8.180 nan 0.000 1.508 51 A N -2.267 120.701 122.820 0.247 0.000 2.079 51 A HA -0.382 3.938 4.320 0.001 0.000 0.230 51 A C 1.476 179.225 177.584 0.274 0.000 0.537 51 A CA 3.539 55.742 52.037 0.276 0.000 1.134 51 A CB -1.986 17.251 19.000 0.396 0.000 1.423 51 A HN 1.519 nan 8.150 nan 0.000 0.706 52 S N -2.028 113.784 115.700 0.187 0.000 3.009 52 S HA 0.494 4.964 4.470 0.001 0.000 0.254 52 S C 0.019 174.625 174.600 0.009 0.000 1.004 52 S CA 0.821 59.084 58.200 0.106 0.000 1.119 52 S CB 0.213 63.483 63.200 0.115 0.000 1.075 52 S HN 0.954 nan 8.310 nan 0.000 0.618 53 T N 3.045 117.541 114.554 -0.097 0.000 2.743 53 T HA 0.400 4.751 4.350 0.001 0.000 0.292 53 T C -0.224 174.187 174.700 -0.483 0.000 0.972 53 T CA -0.419 61.504 62.100 -0.296 0.000 0.967 53 T CB 1.052 69.665 68.868 -0.425 0.000 0.926 53 T HN 0.314 nan 8.240 nan 0.000 0.459 54 R N 2.372 122.719 120.500 -0.255 0.000 2.491 54 R HA 0.180 4.521 4.340 0.001 0.000 0.283 54 R C 0.315 176.511 176.300 -0.173 0.000 1.072 54 R CA -0.443 55.556 56.100 -0.168 0.000 1.048 54 R CB 0.559 30.831 30.300 -0.047 0.000 0.983 54 R HN 0.562 nan 8.270 nan 0.000 0.450 55 E N 1.725 121.883 120.200 -0.069 0.000 2.374 55 E HA 0.076 4.427 4.350 0.001 0.000 0.260 55 E C -0.820 175.815 176.600 0.060 0.000 1.101 55 E CA -0.148 56.312 56.400 0.099 0.000 0.907 55 E CB 0.956 30.731 29.700 0.126 0.000 1.014 55 E HN 0.494 nan 8.360 nan 0.000 0.427 56 S N 1.894 117.640 115.700 0.078 0.000 2.558 56 S HA 0.324 4.795 4.470 0.001 0.000 0.291 56 S C 1.157 175.777 174.600 0.033 0.000 1.306 56 S CA 0.478 58.706 58.200 0.048 0.000 1.056 56 S CB 0.232 63.455 63.200 0.040 0.000 0.836 56 S HN 0.978 nan 8.310 nan 0.000 0.504 57 G N 1.082 109.901 108.800 0.032 0.000 2.212 57 G HA2 -0.270 3.690 3.960 0.001 0.000 0.266 57 G HA3 -0.270 3.690 3.960 0.001 0.000 0.266 57 G C 0.145 175.069 174.900 0.040 0.000 0.978 57 G CA 0.145 45.264 45.100 0.031 0.000 0.632 57 G HN 0.780 nan 8.290 nan 0.000 0.537 58 V N 2.877 122.815 119.914 0.040 0.000 2.455 58 V HA 0.390 4.510 4.120 0.001 0.000 0.273 58 V C -1.234 174.938 176.094 0.130 0.000 1.045 58 V CA -1.263 61.073 62.300 0.060 0.000 0.976 58 V CB 1.172 32.999 31.823 0.008 0.000 0.993 58 V HN 0.143 nan 8.190 nan 0.000 0.475 59 P HA 0.054 nan 4.420 nan 0.000 0.267 59 P C 0.479 177.875 177.300 0.161 0.000 1.200 59 P CA -0.072 63.136 63.100 0.179 0.000 0.772 59 P CB 0.507 32.332 31.700 0.207 0.000 0.855 60 D N 1.782 122.219 120.400 0.063 0.000 2.265 60 D HA -0.173 4.467 4.640 0.001 0.000 0.208 60 D C 1.768 178.055 176.300 -0.022 0.000 0.977 60 D CA 0.993 55.008 54.000 0.025 0.000 0.871 60 D CB -0.163 40.636 40.800 -0.002 0.000 0.925 60 D HN 0.435 nan 8.370 nan 0.000 0.485 61 R N -0.224 120.221 120.500 -0.091 0.000 2.119 61 R HA -0.154 4.187 4.340 0.001 0.000 0.246 61 R C 0.279 176.353 176.300 -0.377 0.000 1.146 61 R CA 0.879 56.802 56.100 -0.295 0.000 0.962 61 R CB -0.133 29.871 30.300 -0.494 0.000 0.863 61 R HN 0.039 nan 8.270 nan 0.000 0.442 62 F N -0.319 119.595 119.950 -0.060 0.000 2.396 62 F HA 0.292 4.819 4.527 0.001 0.000 0.343 62 F C 0.278 176.015 175.800 -0.105 0.000 1.104 62 F CA -0.078 57.866 58.000 -0.094 0.000 1.161 62 F CB 1.887 40.848 39.000 -0.065 0.000 1.146 62 F HN -0.201 nan 8.300 nan 0.000 0.522 63 T N 1.515 116.077 114.554 0.013 0.000 2.916 63 T HA 0.690 5.040 4.350 0.001 0.000 0.305 63 T C -0.428 174.211 174.700 -0.102 0.000 1.119 63 T CA -0.856 61.222 62.100 -0.037 0.000 1.008 63 T CB 1.797 70.634 68.868 -0.052 0.000 1.129 63 T HN 0.854 nan 8.240 nan 0.000 0.480 64 G N 1.228 109.995 108.800 -0.055 0.000 2.524 64 G HA2 0.721 4.681 3.960 0.001 0.000 0.310 64 G HA3 0.721 4.681 3.960 0.001 0.000 0.310 64 G C -0.924 174.027 174.900 0.086 0.000 1.279 64 G CA -0.618 44.465 45.100 -0.029 0.000 0.974 64 G HN 0.936 nan 8.290 nan 0.000 0.484 65 S N -0.774 115.023 115.700 0.160 0.000 2.625 65 S HA 0.963 5.434 4.470 0.001 0.000 0.271 65 S C -0.180 174.586 174.600 0.276 0.000 1.161 65 S CA -0.162 58.143 58.200 0.176 0.000 0.820 65 S CB 1.773 65.019 63.200 0.078 0.000 1.137 65 S HN 2.590 nan 8.310 nan 0.000 0.470 66 G N -0.292 108.606 108.800 0.164 0.000 2.362 66 G HA2 0.435 4.395 3.960 0.001 0.000 0.656 66 G HA3 0.435 4.395 3.960 0.001 0.000 0.656 66 G C -0.823 173.971 174.900 -0.176 0.000 1.376 66 G CA -0.112 44.954 45.100 -0.057 0.000 0.971 66 G HN 1.649 nan 8.290 nan 0.000 0.636 67 S N -1.128 114.235 115.700 -0.561 0.000 2.596 67 S HA 0.863 5.334 4.470 0.001 0.000 0.270 67 S C 1.151 175.497 174.600 -0.423 0.000 1.155 67 S CA 1.316 59.332 58.200 -0.307 0.000 0.827 67 S CB 1.079 64.230 63.200 -0.082 0.000 1.130 67 S HN 2.926 nan 8.310 nan 0.000 0.467 68 G N 2.136 110.882 108.800 -0.091 0.000 3.729 68 G HA2 -0.357 3.603 3.960 0.001 0.000 0.327 68 G HA3 -0.357 3.603 3.960 0.001 0.000 0.327 68 G C 0.861 175.785 174.900 0.040 0.000 1.293 68 G CA 1.798 46.884 45.100 -0.023 0.000 1.011 68 G HN 1.971 nan 8.290 nan 0.000 0.673 69 T N -2.110 112.390 114.554 -0.090 0.000 3.087 69 T HA 0.502 4.852 4.350 0.001 0.000 0.283 69 T C -0.222 174.464 174.700 -0.024 0.000 0.956 69 T CA 0.981 63.120 62.100 0.065 0.000 0.894 69 T CB 0.789 69.689 68.868 0.055 0.000 1.160 69 T HN 0.470 nan 8.240 nan 0.000 0.532 70 D N 0.718 120.873 120.400 -0.408 0.000 2.502 70 D HA 0.686 5.327 4.640 0.001 0.000 0.249 70 D C -1.230 174.688 176.300 -0.637 0.000 1.092 70 D CA -0.253 53.571 54.000 -0.293 0.000 0.839 70 D CB 1.319 42.021 40.800 -0.162 0.000 1.264 70 D HN 0.225 nan 8.370 nan 0.000 0.511 71 F N 0.113 120.160 119.950 0.161 0.000 2.613 71 F HA 0.636 5.163 4.527 0.001 0.000 0.310 71 F C -0.027 175.992 175.800 0.366 0.000 1.085 71 F CA -0.736 57.420 58.000 0.260 0.000 0.945 71 F CB 2.517 41.693 39.000 0.293 0.000 1.298 71 F HN -0.009 nan 8.300 nan 0.000 0.455 72 T N 2.674 117.539 114.554 0.518 0.000 2.916 72 T HA 0.544 4.895 4.350 0.001 0.000 0.298 72 T C -1.744 172.885 174.700 -0.118 0.000 1.031 72 T CA -0.487 61.756 62.100 0.239 0.000 0.993 72 T CB 1.954 70.874 68.868 0.086 0.000 1.045 72 T HN 0.455 nan 8.240 nan 0.000 0.454 73 L N 2.809 123.640 121.223 -0.654 0.000 2.295 73 L HA 0.766 5.106 4.340 0.001 0.000 0.285 73 L C -0.488 176.086 176.870 -0.493 0.000 1.035 73 L CA 0.272 54.518 54.840 -0.991 0.000 0.806 73 L CB 1.510 42.493 42.059 -1.792 0.000 1.214 73 L HN 0.656 nan 8.230 nan 0.000 0.426 74 T N 6.333 120.680 114.554 -0.346 0.000 2.841 74 T HA 0.559 4.910 4.350 0.001 0.000 0.285 74 T C -0.334 174.236 174.700 -0.217 0.000 0.991 74 T CA -0.139 61.821 62.100 -0.233 0.000 0.966 74 T CB 0.887 69.660 68.868 -0.157 0.000 0.962 74 T HN 0.421 nan 8.240 nan 0.000 0.438 75 I N 3.349 123.771 120.570 -0.246 0.000 2.347 75 I HA 0.162 4.333 4.170 0.001 0.000 0.283 75 I C 1.757 177.723 176.117 -0.251 0.000 1.058 75 I CA -0.508 60.596 61.300 -0.326 0.000 1.202 75 I CB 1.299 39.073 38.000 -0.378 0.000 1.386 75 I HN 0.775 nan 8.210 nan 0.000 0.475 76 S N 3.003 118.569 115.700 -0.223 0.000 2.402 76 S HA -0.164 4.306 4.470 0.001 0.000 0.233 76 S C 0.980 175.492 174.600 -0.146 0.000 1.030 76 S CA 1.093 59.199 58.200 -0.157 0.000 1.003 76 S CB -0.045 63.076 63.200 -0.131 0.000 0.813 76 S HN 0.612 nan 8.310 nan 0.000 0.477 77 S N 0.904 116.495 115.700 -0.182 0.000 2.387 77 S HA 0.437 4.908 4.470 0.001 0.000 0.211 77 S C -0.456 174.042 174.600 -0.170 0.000 1.055 77 S CA -0.517 57.595 58.200 -0.146 0.000 1.133 77 S CB 0.492 63.623 63.200 -0.115 0.000 1.235 77 S HN 0.922 nan 8.310 nan 0.000 0.425 78 V N 2.850 122.673 119.914 -0.152 0.000 2.872 78 V HA 0.541 4.661 4.120 0.001 0.000 0.307 78 V C 0.066 176.102 176.094 -0.096 0.000 1.072 78 V CA 0.177 62.394 62.300 -0.139 0.000 1.148 78 V CB 0.586 32.356 31.823 -0.088 0.000 0.954 78 V HN 0.791 nan 8.190 nan 0.000 0.490 79 Q N 2.484 122.242 119.800 -0.071 0.000 2.306 79 Q HA 0.783 5.123 4.340 0.001 0.000 0.269 79 Q C 1.033 177.026 176.000 -0.011 0.000 1.053 79 Q CA -0.001 55.780 55.803 -0.037 0.000 0.879 79 Q CB 1.733 30.457 28.738 -0.023 0.000 1.344 79 Q HN 0.959 nan 8.270 nan 0.000 0.464 80 A N 0.635 123.444 122.820 -0.018 0.000 2.067 80 A HA -0.134 4.187 4.320 0.001 0.000 0.219 80 A C 1.121 178.707 177.584 0.003 0.000 1.158 80 A CA 1.473 53.497 52.037 -0.022 0.000 0.661 80 A CB -0.298 18.676 19.000 -0.042 0.000 0.801 80 A HN 0.767 nan 8.150 nan 0.000 0.452 81 E N 0.518 120.734 120.200 0.025 0.000 2.358 81 E HA -0.057 4.294 4.350 0.001 0.000 0.195 81 E C 0.636 177.293 176.600 0.096 0.000 1.010 81 E CA 0.873 57.302 56.400 0.049 0.000 0.856 81 E CB -0.118 29.616 29.700 0.056 0.000 0.795 81 E HN 0.480 nan 8.360 nan 0.000 0.504 82 D N 0.482 120.961 120.400 0.131 0.000 2.363 82 D HA -0.004 4.636 4.640 0.001 0.000 0.220 82 D C 0.227 176.675 176.300 0.245 0.000 0.994 82 D CA 0.089 54.241 54.000 0.253 0.000 0.890 82 D CB -0.308 40.648 40.800 0.259 0.000 0.906 82 D HN 0.218 nan 8.370 nan 0.000 0.530 83 L N -0.424 120.880 121.223 0.135 0.000 2.584 83 L HA 0.429 4.770 4.340 0.001 0.000 0.272 83 L C -0.077 176.836 176.870 0.073 0.000 1.195 83 L CA -0.240 54.669 54.840 0.115 0.000 0.920 83 L CB 0.110 42.201 42.059 0.053 0.000 1.173 83 L HN -0.069 nan 8.230 nan 0.000 0.489 84 A N 2.890 125.752 122.820 0.070 0.000 2.522 84 A HA 0.637 4.958 4.320 0.001 0.000 0.291 84 A C -1.109 176.392 177.584 -0.139 0.000 1.039 84 A CA -0.493 51.481 52.037 -0.106 0.000 0.643 84 A CB 0.499 19.318 19.000 -0.301 0.000 1.310 84 A HN 0.623 nan 8.150 nan 0.000 0.436 85 V N 1.137 120.933 119.914 -0.198 0.000 2.461 85 V HA 0.398 4.519 4.120 0.001 0.000 0.275 85 V C -0.986 174.877 176.094 -0.385 0.000 1.047 85 V CA 0.133 62.301 62.300 -0.220 0.000 0.955 85 V CB 0.354 32.038 31.823 -0.230 0.000 0.988 85 V HN 0.641 nan 8.190 nan 0.000 0.471 86 Y N 4.402 124.614 120.300 -0.147 0.000 2.331 86 Y HA 0.564 5.115 4.550 0.001 0.000 0.338 86 Y C -0.266 175.634 175.900 -0.000 0.000 0.976 86 Y CA -0.415 57.709 58.100 0.039 0.000 1.137 86 Y CB 1.145 39.703 38.460 0.163 0.000 1.172 86 Y HN 0.530 nan 8.280 nan 0.000 0.478 87 Y N 2.097 122.655 120.300 0.430 0.000 2.409 87 Y HA 0.534 5.085 4.550 0.001 0.000 0.339 87 Y C 0.309 176.382 175.900 0.289 0.000 1.033 87 Y CA -1.169 57.135 58.100 0.339 0.000 1.094 87 Y CB 1.300 39.924 38.460 0.275 0.000 1.210 87 Y HN 0.704 nan 8.280 nan 0.000 0.456 88 c N 1.759 120.430 118.600 0.118 0.000 2.399 88 c HA 0.856 5.427 4.570 0.001 0.000 0.348 88 c C -0.726 173.288 174.090 -0.125 0.000 1.183 88 c CA -1.119 54.971 56.329 -0.399 0.000 2.023 88 c CB 1.234 43.112 42.510 -1.052 0.000 2.361 88 c HN 0.936 nan 8.230 nan 0.000 0.521 89 K N 1.901 122.141 120.400 -0.267 0.000 2.581 89 K HA 0.377 4.698 4.320 0.001 0.000 0.249 89 K C -1.075 175.331 176.600 -0.323 0.000 0.966 89 K CA -0.014 56.053 56.287 -0.367 0.000 0.811 89 K CB 1.729 33.888 32.500 -0.569 0.000 1.223 89 K HN 0.991 nan 8.250 nan 0.000 0.438 90 Q N 1.354 120.984 119.800 -0.283 0.000 2.259 90 Q HA 0.351 4.692 4.340 0.001 0.000 0.246 90 Q C -0.224 175.700 176.000 -0.127 0.000 0.920 90 Q CA -0.164 55.534 55.803 -0.174 0.000 0.895 90 Q CB 1.669 30.337 28.738 -0.117 0.000 1.220 90 Q HN 0.473 nan 8.270 nan 0.000 0.439 91 S N 0.527 116.233 115.700 0.009 0.000 3.021 91 S HA 0.183 4.654 4.470 0.001 0.000 0.252 91 S C 0.174 174.927 174.600 0.256 0.000 0.996 91 S CA -0.378 57.869 58.200 0.077 0.000 1.084 91 S CB -0.220 63.005 63.200 0.042 0.000 1.021 91 S HN 0.641 nan 8.310 nan 0.000 0.566 92 N N 3.069 121.848 118.700 0.133 0.000 2.354 92 N HA 0.073 4.813 4.740 0.001 0.000 0.179 92 N C 0.060 175.543 175.510 -0.045 0.000 1.021 92 N CA 0.666 53.683 53.050 -0.055 0.000 0.887 92 N CB -0.069 38.334 38.487 -0.140 0.000 0.974 92 N HN 0.753 nan 8.380 nan 0.000 0.437 93 N N 0.195 118.888 118.700 -0.010 0.000 2.607 93 N HA 0.198 4.939 4.740 0.001 0.000 0.271 93 N C -0.544 174.960 175.510 -0.010 0.000 1.142 93 N CA -0.274 52.768 53.050 -0.013 0.000 0.810 93 N CB 0.493 38.966 38.487 -0.023 0.000 1.306 93 N HN -0.036 nan 8.380 nan 0.000 0.536 94 L N 0.086 121.308 121.223 -0.001 0.000 7.187 94 L HA -0.361 3.979 4.340 0.001 0.000 0.053 94 L C -0.545 176.302 176.870 -0.038 0.000 1.569 94 L CA 1.001 55.833 54.840 -0.012 0.000 1.592 94 L CB -0.834 41.216 42.059 -0.016 0.000 2.792 94 L HN 0.577 nan 8.230 nan 0.000 1.114 95 R N -1.029 119.429 120.500 -0.070 0.000 2.673 95 R HA 0.730 5.071 4.340 0.001 0.000 0.281 95 R C -1.393 174.806 176.300 -0.168 0.000 0.991 95 R CA -0.388 55.618 56.100 -0.157 0.000 0.896 95 R CB 2.191 32.369 30.300 -0.202 0.000 1.201 95 R HN 0.492 nan 8.270 nan 0.000 0.457 96 T N 2.114 116.508 114.554 -0.266 0.000 3.109 96 T HA 0.454 4.805 4.350 0.001 0.000 0.311 96 T C -1.088 173.450 174.700 -0.270 0.000 1.011 96 T CA -0.621 61.375 62.100 -0.173 0.000 1.026 96 T CB 0.535 69.357 68.868 -0.077 0.000 1.047 96 T HN 0.201 nan 8.240 nan 0.000 0.448 97 F N 1.489 121.398 119.950 -0.068 0.000 2.377 97 F HA 0.635 5.163 4.527 0.001 0.000 0.328 97 F C 1.427 177.229 175.800 0.003 0.000 1.094 97 F CA -0.204 57.760 58.000 -0.061 0.000 1.093 97 F CB 0.894 39.806 39.000 -0.148 0.000 1.214 97 F HN 0.704 nan 8.300 nan 0.000 0.518 98 G N 0.295 109.245 108.800 0.249 0.000 2.616 98 G HA2 0.371 4.332 3.960 0.001 0.000 0.268 98 G HA3 0.371 4.332 3.960 0.001 0.000 0.268 98 G C 0.985 176.068 174.900 0.304 0.000 1.213 98 G CA -0.313 44.911 45.100 0.206 0.000 0.926 98 G HN 0.912 nan 8.290 nan 0.000 0.523 99 G N -1.402 107.530 108.800 0.222 0.000 2.679 99 G HA2 0.455 4.416 3.960 0.001 0.000 0.212 99 G HA3 0.455 4.416 3.960 0.001 0.000 0.212 99 G C 1.029 176.072 174.900 0.238 0.000 1.137 99 G CA 0.976 46.208 45.100 0.221 0.000 0.787 99 G HN 1.968 nan 8.290 nan 0.000 0.534 100 G N -1.682 107.220 108.800 0.171 0.000 2.716 100 G HA2 0.076 4.037 3.960 0.001 0.000 0.686 100 G HA3 0.076 4.037 3.960 0.001 0.000 0.686 100 G C -0.510 174.334 174.900 -0.093 0.000 1.337 100 G CA -0.294 44.656 45.100 -0.250 0.000 0.829 100 G HN 0.615 nan 8.290 nan 0.000 0.599 101 T N 1.806 116.319 114.554 -0.068 0.000 2.840 101 T HA 0.498 4.848 4.350 0.001 0.000 0.287 101 T C 0.237 174.978 174.700 0.069 0.000 0.991 101 T CA -0.573 61.559 62.100 0.053 0.000 0.964 101 T CB 1.485 70.437 68.868 0.139 0.000 0.954 101 T HN 0.707 nan 8.240 nan 0.000 0.438 102 K N 4.035 124.466 120.400 0.052 0.000 2.267 102 K HA 0.398 4.719 4.320 0.001 0.000 0.282 102 K C -0.588 176.081 176.600 0.115 0.000 1.078 102 K CA -0.724 55.605 56.287 0.070 0.000 0.903 102 K CB 0.319 32.844 32.500 0.042 0.000 1.111 102 K HN 0.355 nan 8.250 nan 0.000 0.475 103 L N 4.261 125.593 121.223 0.182 0.000 2.276 103 L HA 0.299 4.640 4.340 0.001 0.000 0.286 103 L C -0.788 176.170 176.870 0.148 0.000 1.061 103 L CA 0.407 55.351 54.840 0.173 0.000 0.807 103 L CB 1.036 43.244 42.059 0.248 0.000 1.177 103 L HN 0.656 nan 8.230 nan 0.000 0.429 104 E N 4.795 125.072 120.200 0.129 0.000 2.263 104 E HA 0.465 4.816 4.350 0.001 0.000 0.264 104 E C -1.067 175.602 176.600 0.115 0.000 0.923 104 E CA -1.017 55.470 56.400 0.145 0.000 0.802 104 E CB 2.114 31.938 29.700 0.205 0.000 1.228 104 E HN 0.418 nan 8.360 nan 0.000 0.417 105 I N 2.191 122.812 120.570 0.085 0.000 2.331 105 I HA 0.205 4.376 4.170 0.001 0.000 0.292 105 I C 0.360 176.459 176.117 -0.031 0.000 0.998 105 I CA -0.450 60.856 61.300 0.010 0.000 1.267 105 I CB 0.762 38.732 38.000 -0.050 0.000 1.386 105 I HN 0.310 nan 8.210 nan 0.000 0.476 106 K N 6.888 127.271 120.400 -0.027 0.000 2.270 106 K HA 0.429 4.750 4.320 0.001 0.000 0.276 106 K C 0.025 176.453 176.600 -0.286 0.000 1.023 106 K CA -0.332 55.907 56.287 -0.080 0.000 0.955 106 K CB 1.278 33.801 32.500 0.038 0.000 0.975 106 K HN 0.682 nan 8.250 nan 0.000 0.471 107 R N 0.014 120.178 120.500 -0.560 0.000 2.781 107 R HA 0.560 4.901 4.340 0.001 0.000 0.269 107 R C -1.254 174.927 176.300 -0.197 0.000 1.025 107 R CA -1.026 54.843 56.100 -0.385 0.000 0.914 107 R CB 0.803 30.834 30.300 -0.448 0.000 1.236 107 R HN 0.481 nan 8.270 nan 0.000 0.465 108 A N 1.313 124.096 122.820 -0.062 0.000 2.520 108 A HA 0.128 4.448 4.320 0.001 0.000 0.235 108 A C -0.479 177.194 177.584 0.148 0.000 1.065 108 A CA 0.100 52.166 52.037 0.048 0.000 0.764 108 A CB -0.207 18.812 19.000 0.033 0.000 1.002 108 A HN 0.683 nan 8.150 nan 0.000 0.502 109 D N 0.366 120.896 120.400 0.217 0.000 2.449 109 D HA 0.433 5.074 4.640 0.001 0.000 0.236 109 D C 0.132 176.587 176.300 0.258 0.000 1.149 109 D CA 1.609 55.790 54.000 0.302 0.000 0.878 109 D CB 0.845 41.767 40.800 0.203 0.000 1.198 109 D HN 0.794 nan 8.370 nan 0.000 0.446 110 A N 0.950 123.977 122.820 0.345 0.000 2.437 110 A HA 0.651 4.971 4.320 0.001 0.000 0.293 110 A C -0.351 177.393 177.584 0.266 0.000 1.038 110 A CA -0.661 51.527 52.037 0.252 0.000 0.708 110 A CB 1.315 20.431 19.000 0.194 0.000 1.251 110 A HN 0.555 nan 8.150 nan 0.000 0.409 111 A N 3.647 126.577 122.820 0.183 0.000 2.425 111 A HA 0.712 5.033 4.320 0.001 0.000 0.242 111 A C -2.287 175.314 177.584 0.030 0.000 1.077 111 A CA -1.016 51.084 52.037 0.105 0.000 0.781 111 A CB -0.351 18.698 19.000 0.082 0.000 1.020 111 A HN 0.577 nan 8.150 nan 0.000 0.494 112 P HA 0.309 nan 4.420 nan 0.000 0.286 112 P C -0.682 176.581 177.300 -0.062 0.000 1.261 112 P CA -0.196 62.870 63.100 -0.058 0.000 0.821 112 P CB 1.024 32.532 31.700 -0.319 0.000 1.013 113 T N 1.702 116.234 114.554 -0.036 0.000 2.728 113 T HA 0.287 4.638 4.350 0.001 0.000 0.296 113 T C 0.174 174.831 174.700 -0.071 0.000 0.940 113 T CA -0.253 61.826 62.100 -0.035 0.000 1.013 113 T CB 0.133 69.007 68.868 0.010 0.000 0.912 113 T HN 0.078 nan 8.240 nan 0.000 0.484 114 V N 3.838 123.706 119.914 -0.078 0.000 2.439 114 V HA 0.522 4.642 4.120 0.001 0.000 0.282 114 V C 0.192 176.249 176.094 -0.061 0.000 1.039 114 V CA -0.576 61.667 62.300 -0.096 0.000 0.913 114 V CB 1.599 33.344 31.823 -0.129 0.000 0.983 114 V HN 0.921 nan 8.190 nan 0.000 0.460 115 S N 4.925 120.606 115.700 -0.033 0.000 2.521 115 S HA 0.680 5.151 4.470 0.001 0.000 0.295 115 S C -0.620 173.816 174.600 -0.273 0.000 1.098 115 S CA -0.432 57.671 58.200 -0.162 0.000 0.999 115 S CB 1.955 65.080 63.200 -0.125 0.000 1.034 115 S HN 0.696 nan 8.310 nan 0.000 0.483 116 I N 2.641 122.973 120.570 -0.396 0.000 2.404 116 I HA 0.592 4.763 4.170 0.001 0.000 0.293 116 I C -1.867 173.950 176.117 -0.500 0.000 0.992 116 I CA -1.024 60.128 61.300 -0.248 0.000 1.149 116 I CB 0.658 38.671 38.000 0.021 0.000 1.315 116 I HN 0.523 nan 8.210 nan 0.000 0.446 117 F N 8.023 127.989 119.950 0.026 0.000 2.403 117 F HA 0.532 5.059 4.527 0.000 0.000 0.355 117 F C -2.216 173.458 175.800 -0.209 0.000 1.119 117 F CA -2.382 55.557 58.000 -0.102 0.000 1.007 117 F CB 0.962 39.926 39.000 -0.060 0.000 1.194 117 F HN 0.286 nan 8.300 nan 0.000 0.443 118 P HA 0.178 nan 4.420 nan 0.000 0.272 118 P C -2.483 174.687 177.300 -0.217 0.000 1.230 118 P CA -1.106 61.674 63.100 -0.534 0.000 0.788 118 P CB 0.034 31.196 31.700 -0.897 0.000 0.949 119 P HA -0.012 nan 4.420 nan 0.000 0.266 119 P C -0.153 177.054 177.300 -0.156 0.000 1.193 119 P CA 0.242 63.187 63.100 -0.259 0.000 0.770 119 P CB 0.062 31.466 31.700 -0.493 0.000 0.836 120 S N 0.528 116.153 115.700 -0.125 0.000 2.548 120 S HA 0.097 4.568 4.470 0.001 0.000 0.277 120 S C 1.459 176.020 174.600 -0.066 0.000 1.315 120 S CA 0.134 58.284 58.200 -0.084 0.000 1.050 120 S CB 0.453 63.604 63.200 -0.082 0.000 0.918 120 S HN 0.492 nan 8.310 nan 0.000 0.497 121 S N 1.511 117.190 115.700 -0.035 0.000 2.402 121 S HA -0.271 4.199 4.470 0.001 0.000 0.233 121 S C 1.584 176.171 174.600 -0.022 0.000 1.030 121 S CA 1.304 59.496 58.200 -0.014 0.000 1.003 121 S CB -0.827 62.374 63.200 0.000 0.000 0.813 121 S HN 0.909 nan 8.310 nan 0.000 0.477 122 E N 1.150 121.331 120.200 -0.032 0.000 2.058 122 E HA -0.283 4.067 4.350 0.001 0.000 0.194 122 E C 2.406 178.982 176.600 -0.040 0.000 0.997 122 E CA 1.410 57.790 56.400 -0.033 0.000 0.801 122 E CB -0.343 29.334 29.700 -0.039 0.000 0.746 122 E HN 0.783 nan 8.360 nan 0.000 0.450 123 Q N 0.309 120.075 119.800 -0.057 0.000 2.079 123 Q HA -0.149 4.191 4.340 0.001 0.000 0.200 123 Q C 2.454 178.419 176.000 -0.060 0.000 0.974 123 Q CA 1.160 56.923 55.803 -0.067 0.000 0.840 123 Q CB -0.079 28.602 28.738 -0.095 0.000 0.898 123 Q HN 0.401 nan 8.270 nan 0.000 0.430 124 L N 0.514 121.700 121.223 -0.060 0.000 2.263 124 L HA -0.189 4.151 4.340 0.001 0.000 0.216 124 L C 2.168 179.034 176.870 -0.006 0.000 1.111 124 L CA 1.409 56.230 54.840 -0.033 0.000 0.773 124 L CB -0.601 41.459 42.059 0.000 0.000 0.906 124 L HN 0.300 nan 8.230 nan 0.000 0.439 125 T N -1.369 113.178 114.554 -0.011 0.000 2.977 125 T HA -0.086 4.265 4.350 0.001 0.000 0.271 125 T C 1.282 175.979 174.700 -0.006 0.000 1.105 125 T CA 1.251 63.349 62.100 -0.004 0.000 1.116 125 T CB -0.191 68.672 68.868 -0.008 0.000 0.878 125 T HN 0.443 nan 8.240 nan 0.000 0.509 126 S N 0.289 115.981 115.700 -0.014 0.000 2.499 126 S HA 0.538 5.009 4.470 0.001 0.000 0.238 126 S C 1.312 175.905 174.600 -0.012 0.000 1.205 126 S CA -0.321 57.871 58.200 -0.013 0.000 1.203 126 S CB 0.246 63.434 63.200 -0.020 0.000 0.954 126 S HN 0.543 nan 8.310 nan 0.000 0.484 127 G N 0.293 109.092 108.800 -0.002 0.000 2.269 127 G HA2 -0.066 3.895 3.960 0.001 0.000 0.277 127 G HA3 -0.066 3.895 3.960 0.001 0.000 0.277 127 G C 0.329 175.227 174.900 -0.004 0.000 1.008 127 G CA 0.018 45.121 45.100 0.006 0.000 0.774 127 G HN 1.256 nan 8.290 nan 0.000 0.511 128 G N -1.564 107.221 108.800 -0.025 0.000 2.682 128 G HA2 0.873 4.834 3.960 0.001 0.000 0.300 128 G HA3 0.873 4.834 3.960 0.001 0.000 0.300 128 G C -0.666 174.173 174.900 -0.100 0.000 1.391 128 G CA 0.091 45.162 45.100 -0.048 0.000 0.990 128 G HN 1.571 nan 8.290 nan 0.000 0.501 129 A N 1.022 123.761 122.820 -0.136 0.000 2.353 129 A HA 0.808 5.129 4.320 0.001 0.000 0.299 129 A C -0.306 177.133 177.584 -0.243 0.000 1.089 129 A CA -0.574 51.297 52.037 -0.277 0.000 0.736 129 A CB 1.679 20.406 19.000 -0.456 0.000 1.195 129 A HN 0.794 nan 8.150 nan 0.000 0.447 130 S N 1.300 116.854 115.700 -0.243 0.000 2.566 130 S HA 0.515 4.986 4.470 0.001 0.000 0.324 130 S C -0.364 174.128 174.600 -0.181 0.000 1.081 130 S CA -0.433 57.656 58.200 -0.185 0.000 1.105 130 S CB 1.184 64.307 63.200 -0.128 0.000 0.981 130 S HN 0.618 nan 8.310 nan 0.000 0.464 131 V N 4.150 123.955 119.914 -0.181 0.000 2.394 131 V HA 0.523 4.643 4.120 0.001 0.000 0.282 131 V C -0.166 175.975 176.094 0.080 0.000 1.031 131 V CA -0.629 61.636 62.300 -0.058 0.000 0.881 131 V CB 1.434 33.216 31.823 -0.068 0.000 0.982 131 V HN 0.617 nan 8.190 nan 0.000 0.451 132 V N 3.838 123.929 119.914 0.295 0.000 2.540 132 V HA 0.408 4.529 4.120 0.001 0.000 0.302 132 V C -0.273 176.153 176.094 0.552 0.000 1.035 132 V CA -0.500 62.043 62.300 0.405 0.000 0.873 132 V CB 1.845 33.843 31.823 0.292 0.000 0.992 132 V HN 1.008 nan 8.190 nan 0.000 0.428 133 c N 6.265 125.191 118.600 0.543 0.000 2.322 133 c HA 0.719 5.289 4.570 0.001 0.000 0.324 133 c C -0.690 173.576 174.090 0.293 0.000 1.284 133 c CA -0.660 55.837 56.329 0.281 0.000 1.606 133 c CB 0.067 42.550 42.510 -0.045 0.000 2.251 133 c HN 0.788 nan 8.230 nan 0.000 0.502 134 F N 7.286 127.298 119.950 0.104 0.000 2.427 134 F HA 0.722 5.249 4.527 0.001 0.000 0.348 134 F C -1.090 174.740 175.800 0.050 0.000 1.125 134 F CA -0.972 57.098 58.000 0.118 0.000 0.989 134 F CB 0.810 39.969 39.000 0.265 0.000 1.165 134 F HN 0.376 nan 8.300 nan 0.000 0.442 135 L N 6.095 127.003 121.223 -0.525 0.000 2.272 135 L HA 0.381 4.721 4.340 0.001 0.000 0.289 135 L C -0.247 176.293 176.870 -0.549 0.000 1.032 135 L CA -0.260 54.310 54.840 -0.451 0.000 0.810 135 L CB 1.253 43.072 42.059 -0.399 0.000 1.205 135 L HN 0.610 nan 8.230 nan 0.000 0.422 136 N N 2.921 121.393 118.700 -0.379 0.000 2.342 136 N HA 0.307 5.047 4.740 0.001 0.000 0.293 136 N C -0.887 174.628 175.510 0.008 0.000 1.026 136 N CA -0.576 52.300 53.050 -0.290 0.000 0.857 136 N CB 0.638 39.026 38.487 -0.165 0.000 1.256 136 N HN 0.563 nan 8.380 nan 0.000 0.484 137 N N 2.155 120.836 118.700 -0.032 0.000 2.610 137 N HA -0.212 4.528 4.740 0.001 0.000 0.271 137 N C -1.580 173.968 175.510 0.064 0.000 1.146 137 N CA 1.045 54.080 53.050 -0.026 0.000 0.711 137 N CB -1.389 37.108 38.487 0.016 0.000 0.883 137 N HN 0.467 nan 8.380 nan 0.000 0.548 138 F N -1.354 118.617 119.950 0.035 0.000 2.603 138 F HA 0.830 5.357 4.527 0.001 0.000 0.317 138 F C -0.679 175.281 175.800 0.267 0.000 1.066 138 F CA -1.407 56.599 58.000 0.011 0.000 0.941 138 F CB 1.519 40.336 39.000 -0.305 0.000 1.291 138 F HN 0.056 nan 8.300 nan 0.000 0.472 139 Y N 2.078 122.616 120.300 0.397 0.000 2.513 139 Y HA 0.621 5.171 4.550 0.001 0.000 0.340 139 Y C -2.937 173.302 175.900 0.566 0.000 1.055 139 Y CA -2.312 56.058 58.100 0.450 0.000 1.020 139 Y CB 2.718 41.338 38.460 0.267 0.000 1.301 139 Y HN 0.447 nan 8.280 nan 0.000 0.453 140 P HA 0.179 nan 4.420 nan 0.000 0.302 140 P C 0.076 177.319 177.300 -0.094 0.000 1.301 140 P CA -0.096 62.493 63.100 -0.852 0.000 0.745 140 P CB 0.906 32.232 31.700 -0.624 0.000 1.331 141 K N -0.421 119.740 120.400 -0.398 0.000 2.076 141 K HA -0.082 4.238 4.320 0.001 0.000 0.204 141 K C 0.408 177.037 176.600 0.048 0.000 1.051 141 K CA 0.698 56.709 56.287 -0.460 0.000 0.949 141 K CB -0.511 31.299 32.500 -1.150 0.000 0.726 141 K HN 0.396 nan 8.250 nan 0.000 0.443 142 D N 1.297 121.652 120.400 -0.076 0.000 2.520 142 D HA 0.002 4.643 4.640 0.001 0.000 0.243 142 D C -0.713 175.715 176.300 0.215 0.000 1.160 142 D CA 0.726 54.736 54.000 0.017 0.000 0.877 142 D CB 0.159 40.917 40.800 -0.069 0.000 1.150 142 D HN 0.220 nan 8.370 nan 0.000 0.494 143 I N 3.059 123.809 120.570 0.298 0.000 3.004 143 I HA 0.300 4.470 4.170 0.001 0.000 0.305 143 I C -1.508 174.699 176.117 0.150 0.000 1.312 143 I CA -0.874 60.544 61.300 0.197 0.000 0.992 143 I CB 1.844 39.823 38.000 -0.035 0.000 1.282 143 I HN 0.246 nan 8.210 nan 0.000 0.449 144 N N 4.148 122.866 118.700 0.030 0.000 2.269 144 N HA 0.592 5.333 4.740 0.001 0.000 0.304 144 N C -1.534 173.939 175.510 -0.060 0.000 1.072 144 N CA -0.395 52.666 53.050 0.019 0.000 0.802 144 N CB 2.813 41.310 38.487 0.017 0.000 1.348 144 N HN 0.179 nan 8.380 nan 0.000 0.484 145 V N 1.428 121.314 119.914 -0.047 0.000 2.487 145 V HA 0.372 4.492 4.120 0.001 0.000 0.298 145 V C -0.034 176.004 176.094 -0.092 0.000 1.028 145 V CA -0.757 61.465 62.300 -0.131 0.000 0.860 145 V CB 2.049 33.787 31.823 -0.141 0.000 0.991 145 V HN 0.526 nan 8.190 nan 0.000 0.427 146 K N 3.783 124.077 120.400 -0.177 0.000 2.244 146 K HA 0.490 4.811 4.320 0.001 0.000 0.260 146 K C -1.714 174.768 176.600 -0.196 0.000 0.951 146 K CA -0.559 55.675 56.287 -0.088 0.000 0.826 146 K CB 1.384 33.851 32.500 -0.056 0.000 1.108 146 K HN 0.598 nan 8.250 nan 0.000 0.433 147 W N 3.245 124.549 121.300 0.007 0.000 2.520 147 W HA 0.407 5.067 4.660 0.000 0.000 0.323 147 W C -0.319 176.193 176.519 -0.012 0.000 1.062 147 W CA -0.575 56.781 57.345 0.018 0.000 1.215 147 W CB 1.560 31.046 29.460 0.043 0.000 1.340 147 W HN 0.274 nan 8.180 nan 0.000 0.516 148 K N 4.037 124.560 120.400 0.204 0.000 2.463 148 K HA 0.497 4.817 4.320 0.001 0.000 0.255 148 K C -0.937 175.653 176.600 -0.016 0.000 0.942 148 K CA -0.717 55.604 56.287 0.057 0.000 0.814 148 K CB 1.770 34.261 32.500 -0.014 0.000 1.122 148 K HN 0.371 nan 8.250 nan 0.000 0.425 149 I N 3.596 124.084 120.570 -0.137 0.000 2.371 149 I HA 0.100 4.270 4.170 0.001 0.000 0.282 149 I C -0.602 175.299 176.117 -0.359 0.000 1.031 149 I CA -0.343 60.724 61.300 -0.388 0.000 1.180 149 I CB 0.901 38.598 38.000 -0.505 0.000 1.336 149 I HN 0.678 nan 8.210 nan 0.000 0.467 150 D N 5.588 125.798 120.400 -0.316 0.000 2.718 150 D HA -0.170 4.470 4.640 0.001 0.000 0.242 150 D C 1.144 177.370 176.300 -0.123 0.000 1.123 150 D CA 1.405 55.291 54.000 -0.189 0.000 0.690 150 D CB -0.789 39.934 40.800 -0.127 0.000 1.059 150 D HN 1.082 nan 8.370 nan 0.000 0.429 151 G N -0.979 107.756 108.800 -0.109 0.000 2.458 151 G HA2 -0.367 3.593 3.960 0.001 0.000 0.237 151 G HA3 -0.367 3.593 3.960 0.001 0.000 0.237 151 G C 0.576 175.439 174.900 -0.062 0.000 1.113 151 G CA 0.606 45.663 45.100 -0.072 0.000 0.655 151 G HN 0.641 nan 8.290 nan 0.000 0.513 152 S N 1.412 117.066 115.700 -0.076 0.000 2.528 152 S HA 0.432 4.903 4.470 0.001 0.000 0.277 152 S C 0.299 174.871 174.600 -0.046 0.000 1.297 152 S CA -0.021 58.143 58.200 -0.059 0.000 1.052 152 S CB 1.538 64.697 63.200 -0.068 0.000 0.917 152 S HN 0.594 nan 8.310 nan 0.000 0.492 153 E N 2.416 122.606 120.200 -0.016 0.000 2.344 153 E HA 0.073 4.423 4.350 0.001 0.000 0.270 153 E C -0.213 176.402 176.600 0.025 0.000 1.021 153 E CA -0.407 56.002 56.400 0.016 0.000 0.887 153 E CB 0.490 30.202 29.700 0.020 0.000 0.997 153 E HN 0.202 nan 8.360 nan 0.000 0.429 154 R N 3.573 124.114 120.500 0.069 0.000 2.343 154 R HA 0.166 4.507 4.340 0.001 0.000 0.320 154 R C -0.092 176.262 176.300 0.091 0.000 0.956 154 R CA -0.120 56.014 56.100 0.057 0.000 0.836 154 R CB 1.240 31.569 30.300 0.049 0.000 1.151 154 R HN 0.792 nan 8.270 nan 0.000 0.450 155 Q N 1.504 121.336 119.800 0.054 0.000 2.442 155 Q HA 0.199 4.540 4.340 0.001 0.000 0.228 155 Q C -0.212 175.808 176.000 0.033 0.000 0.902 155 Q CA 0.256 56.095 55.803 0.060 0.000 0.933 155 Q CB 0.480 29.248 28.738 0.050 0.000 1.071 155 Q HN 0.600 nan 8.270 nan 0.000 0.562 156 N N 0.140 118.848 118.700 0.013 0.000 2.492 156 N HA 0.205 4.945 4.740 0.001 0.000 0.260 156 N C 0.278 175.770 175.510 -0.031 0.000 1.215 156 N CA 0.539 53.589 53.050 -0.001 0.000 0.923 156 N CB 0.704 39.192 38.487 0.002 0.000 1.092 156 N HN 0.350 nan 8.380 nan 0.000 0.448 157 G N 0.182 108.963 108.800 -0.032 0.000 2.132 157 G HA2 -0.230 3.730 3.960 0.001 0.000 0.228 157 G HA3 -0.230 3.730 3.960 0.001 0.000 0.228 157 G C -0.300 174.537 174.900 -0.105 0.000 1.000 157 G CA -0.323 44.740 45.100 -0.062 0.000 0.693 157 G HN 0.426 nan 8.290 nan 0.000 0.515 158 V N 0.957 120.830 119.914 -0.069 0.000 2.483 158 V HA 0.811 4.931 4.120 0.001 0.000 0.295 158 V C 0.468 176.572 176.094 0.016 0.000 1.035 158 V CA -0.645 61.617 62.300 -0.064 0.000 0.896 158 V CB 1.856 33.681 31.823 0.003 0.000 0.986 158 V HN 0.320 nan 8.190 nan 0.000 0.447 159 L N 4.417 125.658 121.223 0.030 0.000 2.422 159 L HA 0.593 4.933 4.340 0.001 0.000 0.264 159 L C -0.629 176.290 176.870 0.081 0.000 0.984 159 L CA -0.519 54.359 54.840 0.063 0.000 0.819 159 L CB 2.478 44.563 42.059 0.043 0.000 1.330 159 L HN 0.644 nan 8.230 nan 0.000 0.410 160 N N 0.524 119.282 118.700 0.097 0.000 2.272 160 N HA 0.677 5.418 4.740 0.001 0.000 0.305 160 N C -1.434 174.113 175.510 0.061 0.000 1.103 160 N CA -0.674 52.383 53.050 0.010 0.000 0.791 160 N CB 2.290 40.742 38.487 -0.058 0.000 1.356 160 N HN 0.396 nan 8.380 nan 0.000 0.486 161 S N 0.687 116.347 115.700 -0.067 0.000 2.614 161 S HA 0.361 4.832 4.470 0.001 0.000 0.275 161 S C -1.365 173.270 174.600 0.058 0.000 1.161 161 S CA -0.743 57.534 58.200 0.129 0.000 0.969 161 S CB 1.299 64.574 63.200 0.125 0.000 1.059 161 S HN 0.399 nan 8.310 nan 0.000 0.482 162 W N 2.539 123.922 121.300 0.138 0.000 2.448 162 W HA 0.379 5.040 4.660 0.001 0.000 0.339 162 W C 0.850 177.461 176.519 0.153 0.000 1.124 162 W CA -0.684 56.756 57.345 0.158 0.000 1.262 162 W CB 1.652 31.188 29.460 0.128 0.000 1.251 162 W HN 0.668 nan 8.180 nan 0.000 0.597 163 T N -1.094 113.676 114.554 0.361 0.000 2.874 163 T HA 0.146 4.496 4.350 0.001 0.000 0.281 163 T C 0.084 174.955 174.700 0.285 0.000 0.994 163 T CA -0.733 61.523 62.100 0.259 0.000 1.015 163 T CB 1.393 70.376 68.868 0.192 0.000 1.028 163 T HN 0.195 nan 8.240 nan 0.000 0.523 164 D N 0.783 121.291 120.400 0.181 0.000 2.368 164 D HA 0.066 4.707 4.640 0.001 0.000 0.240 164 D C 0.358 176.677 176.300 0.031 0.000 1.169 164 D CA -0.028 54.058 54.000 0.145 0.000 0.906 164 D CB 0.618 41.469 40.800 0.085 0.000 1.187 164 D HN 0.642 nan 8.370 nan 0.000 0.435 165 Q N 1.167 120.917 119.800 -0.084 0.000 2.300 165 Q HA -0.055 4.285 4.340 0.001 0.000 0.280 165 Q C -0.154 175.712 176.000 -0.224 0.000 1.033 165 Q CA -0.026 55.520 55.803 -0.428 0.000 0.903 165 Q CB 0.632 29.102 28.738 -0.445 0.000 1.195 165 Q HN 0.323 nan 8.270 nan 0.000 0.386 166 D N 1.989 122.244 120.400 -0.241 0.000 2.458 166 D HA -0.035 4.606 4.640 0.001 0.000 0.243 166 D C -0.026 176.212 176.300 -0.103 0.000 1.146 166 D CA 0.212 54.135 54.000 -0.129 0.000 0.877 166 D CB 1.052 41.784 40.800 -0.114 0.000 1.176 166 D HN 0.606 nan 8.370 nan 0.000 0.461 167 S N 3.103 118.769 115.700 -0.057 0.000 2.515 167 S HA -0.077 4.394 4.470 0.001 0.000 0.231 167 S C 1.344 175.922 174.600 -0.036 0.000 0.987 167 S CA 0.762 58.941 58.200 -0.036 0.000 0.936 167 S CB 0.375 63.567 63.200 -0.014 0.000 0.766 167 S HN 0.505 nan 8.310 nan 0.000 0.528 168 K N 0.810 121.184 120.400 -0.045 0.000 2.325 168 K HA 0.067 4.387 4.320 0.001 0.000 0.203 168 K C 0.766 177.334 176.600 -0.052 0.000 1.128 168 K CA 0.931 57.195 56.287 -0.038 0.000 0.931 168 K CB 0.132 32.617 32.500 -0.025 0.000 1.125 168 K HN 0.262 nan 8.250 nan 0.000 0.487 169 D N -0.656 119.705 120.400 -0.066 0.000 2.431 169 D HA 0.094 4.735 4.640 0.001 0.000 0.213 169 D C -0.281 175.947 176.300 -0.120 0.000 1.130 169 D CA -0.097 53.858 54.000 -0.075 0.000 0.834 169 D CB 0.636 41.406 40.800 -0.050 0.000 0.985 169 D HN -0.079 nan 8.370 nan 0.000 0.504 170 S N -0.850 114.758 115.700 -0.153 0.000 3.445 170 S HA -0.202 4.268 4.470 0.001 0.000 0.319 170 S C 0.634 175.065 174.600 -0.282 0.000 1.209 170 S CA 1.153 59.216 58.200 -0.228 0.000 0.934 170 S CB -2.668 60.386 63.200 -0.244 0.000 0.999 170 S HN 0.848 nan 8.310 nan 0.000 0.582 171 T N -1.291 113.124 114.554 -0.232 0.000 2.912 171 T HA 0.723 5.074 4.350 0.001 0.000 0.280 171 T C -0.306 174.161 174.700 -0.389 0.000 0.989 171 T CA -0.570 61.418 62.100 -0.187 0.000 0.995 171 T CB 0.984 69.796 68.868 -0.093 0.000 1.077 171 T HN 0.186 nan 8.240 nan 0.000 0.531 172 Y N -0.590 119.528 120.300 -0.304 0.000 2.509 172 Y HA 0.642 5.192 4.550 0.001 0.000 0.341 172 Y C 0.520 175.975 175.900 -0.742 0.000 1.038 172 Y CA -0.793 57.046 58.100 -0.437 0.000 1.089 172 Y CB 2.667 40.864 38.460 -0.440 0.000 1.241 172 Y HN 0.788 nan 8.280 nan 0.000 0.468 173 S N 2.237 117.837 115.700 -0.168 0.000 2.632 173 S HA 0.840 5.310 4.470 0.001 0.000 0.289 173 S C -1.213 173.417 174.600 0.050 0.000 1.115 173 S CA -0.840 57.299 58.200 -0.101 0.000 0.889 173 S CB 1.946 65.156 63.200 0.016 0.000 1.116 173 S HN 0.588 nan 8.310 nan 0.000 0.486 174 M N 0.015 119.610 119.600 -0.008 0.000 2.534 174 M HA 0.715 5.196 4.480 0.001 0.000 0.280 174 M C -1.334 174.939 176.300 -0.046 0.000 1.217 174 M CA -0.574 54.614 55.300 -0.186 0.000 0.893 174 M CB 1.651 33.743 32.600 -0.847 0.000 1.730 174 M HN 0.460 nan 8.290 nan 0.000 0.483 175 S N 0.713 116.423 115.700 0.017 0.000 2.500 175 S HA 0.853 5.324 4.470 0.001 0.000 0.301 175 S C -0.857 173.780 174.600 0.061 0.000 1.092 175 S CA -0.511 57.788 58.200 0.164 0.000 1.030 175 S CB 1.741 65.092 63.200 0.252 0.000 1.031 175 S HN 1.074 nan 8.310 nan 0.000 0.483 176 S N 2.075 117.875 115.700 0.166 0.000 2.530 176 S HA 0.597 5.067 4.470 0.001 0.000 0.322 176 S C -0.730 174.095 174.600 0.375 0.000 1.085 176 S CA -0.434 57.921 58.200 0.258 0.000 1.096 176 S CB 0.471 63.881 63.200 0.350 0.000 0.988 176 S HN 0.792 nan 8.310 nan 0.000 0.466 177 T N 5.656 120.308 114.554 0.163 0.000 2.758 177 T HA 0.411 4.762 4.350 0.001 0.000 0.285 177 T C -0.681 173.891 174.700 -0.214 0.000 0.981 177 T CA -0.415 61.693 62.100 0.014 0.000 0.965 177 T CB 0.944 69.809 68.868 -0.004 0.000 0.927 177 T HN 0.548 nan 8.240 nan 0.000 0.448 178 L N 4.338 125.252 121.223 -0.515 0.000 2.255 178 L HA 0.477 4.818 4.340 0.001 0.000 0.289 178 L C -0.123 176.549 176.870 -0.331 0.000 1.046 178 L CA 0.124 54.583 54.840 -0.635 0.000 0.816 178 L CB 0.720 42.069 42.059 -1.184 0.000 1.197 178 L HN 0.548 nan 8.230 nan 0.000 0.427 179 T N 6.870 121.299 114.554 -0.209 0.000 2.743 179 T HA 0.642 4.993 4.350 0.001 0.000 0.292 179 T C -0.202 174.446 174.700 -0.087 0.000 0.972 179 T CA -0.166 61.855 62.100 -0.132 0.000 0.967 179 T CB 0.384 69.198 68.868 -0.090 0.000 0.926 179 T HN 0.446 nan 8.240 nan 0.000 0.459 180 L N 2.191 123.374 121.223 -0.066 0.000 2.327 180 L HA 0.653 4.993 4.340 0.001 0.000 0.258 180 L C 0.826 177.700 176.870 0.007 0.000 1.024 180 L CA -1.323 53.519 54.840 0.003 0.000 0.825 180 L CB 2.037 44.147 42.059 0.085 0.000 1.386 180 L HN 0.575 nan 8.230 nan 0.000 0.417 181 T N -3.260 111.320 114.554 0.043 0.000 2.882 181 T HA 0.156 4.506 4.350 0.001 0.000 0.287 181 T C 0.878 175.629 174.700 0.084 0.000 1.014 181 T CA -0.610 61.515 62.100 0.042 0.000 1.049 181 T CB 1.397 70.290 68.868 0.042 0.000 1.001 181 T HN 0.713 nan 8.240 nan 0.000 0.525 182 K N 0.926 121.365 120.400 0.065 0.000 2.089 182 K HA -0.261 4.059 4.320 0.001 0.000 0.210 182 K C 1.252 177.943 176.600 0.152 0.000 1.048 182 K CA 2.358 58.710 56.287 0.109 0.000 0.926 182 K CB -0.486 32.055 32.500 0.067 0.000 0.714 182 K HN 0.710 nan 8.250 nan 0.000 0.448 183 D N 0.537 120.998 120.400 0.101 0.000 2.095 183 D HA -0.166 4.475 4.640 0.001 0.000 0.192 183 D C 1.834 178.201 176.300 0.113 0.000 0.990 183 D CA 1.809 55.860 54.000 0.085 0.000 0.836 183 D CB -0.166 40.667 40.800 0.055 0.000 0.979 183 D HN 0.363 nan 8.370 nan 0.000 0.447 184 E N -0.804 119.476 120.200 0.134 0.000 2.130 184 E HA -0.250 4.101 4.350 0.001 0.000 0.196 184 E C 1.986 178.764 176.600 0.296 0.000 0.998 184 E CA 0.872 57.383 56.400 0.185 0.000 0.806 184 E CB -0.245 29.558 29.700 0.171 0.000 0.738 184 E HN 0.394 nan 8.360 nan 0.000 0.459 185 Y N 1.785 122.186 120.300 0.168 0.000 2.224 185 Y HA -0.177 4.373 4.550 0.001 0.000 0.289 185 Y C 1.676 177.727 175.900 0.252 0.000 1.146 185 Y CA 1.569 59.807 58.100 0.230 0.000 1.182 185 Y CB 0.120 38.633 38.460 0.089 0.000 0.983 185 Y HN -0.028 nan 8.280 nan 0.000 0.524 186 E N -0.446 119.815 120.200 0.103 0.000 2.435 186 E HA -0.044 4.306 4.350 0.001 0.000 0.195 186 E C 1.644 178.199 176.600 -0.074 0.000 1.029 186 E CA 0.044 56.433 56.400 -0.018 0.000 0.865 186 E CB 0.022 29.751 29.700 0.047 0.000 0.833 186 E HN 0.462 nan 8.360 nan 0.000 0.510 187 R N 0.524 120.965 120.500 -0.098 0.000 2.319 187 R HA 0.077 4.417 4.340 0.001 0.000 0.204 187 R C 0.241 176.107 176.300 -0.723 0.000 0.954 187 R CA 0.494 56.388 56.100 -0.344 0.000 1.066 187 R CB 0.151 30.239 30.300 -0.354 0.000 0.991 187 R HN 0.183 nan 8.270 nan 0.000 0.486 188 H N -2.222 116.794 119.070 -0.090 0.000 2.990 188 H HA 0.165 4.721 4.556 0.001 0.000 0.343 188 H C 0.049 175.260 175.328 -0.195 0.000 1.270 188 H CA -0.743 55.199 56.048 -0.176 0.000 1.118 188 H CB 1.525 31.114 29.762 -0.287 0.000 1.861 188 H HN -0.146 nan 8.280 nan 0.000 0.544 189 N N -0.159 118.471 118.700 -0.118 0.000 2.594 189 N HA -0.055 4.685 4.740 0.001 0.000 0.237 189 N C -0.018 175.377 175.510 -0.191 0.000 1.057 189 N CA 0.301 53.289 53.050 -0.103 0.000 0.883 189 N CB 0.975 39.423 38.487 -0.066 0.000 1.538 189 N HN 0.332 nan 8.380 nan 0.000 0.451 190 S N 0.297 115.809 115.700 -0.314 0.000 2.475 190 S HA 0.414 4.885 4.470 0.001 0.000 0.281 190 S C -1.489 172.772 174.600 -0.564 0.000 1.198 190 S CA -0.383 57.621 58.200 -0.327 0.000 1.063 190 S CB -0.093 62.984 63.200 -0.205 0.000 0.972 190 S HN 0.196 nan 8.310 nan 0.000 0.486 191 Y N 2.651 122.683 120.300 -0.447 0.000 2.331 191 Y HA 0.442 4.992 4.550 0.001 0.000 0.334 191 Y C 0.474 176.282 175.900 -0.153 0.000 0.960 191 Y CA -0.611 57.296 58.100 -0.321 0.000 1.130 191 Y CB 2.341 40.477 38.460 -0.541 0.000 1.164 191 Y HN 0.492 nan 8.280 nan 0.000 0.458 192 T N 2.778 117.403 114.554 0.119 0.000 2.912 192 T HA 0.499 4.849 4.350 0.001 0.000 0.299 192 T C -1.181 173.453 174.700 -0.111 0.000 1.052 192 T CA -0.714 61.394 62.100 0.014 0.000 0.996 192 T CB 0.824 69.666 68.868 -0.044 0.000 1.070 192 T HN 0.751 nan 8.240 nan 0.000 0.465 193 c N 2.069 120.469 118.600 -0.333 0.000 2.441 193 c HA 0.800 5.371 4.570 0.001 0.000 0.318 193 c C -0.486 173.361 174.090 -0.405 0.000 1.222 193 c CA -0.833 55.081 56.329 -0.690 0.000 1.474 193 c CB 0.372 42.115 42.510 -1.279 0.000 2.125 193 c HN 0.928 nan 8.230 nan 0.000 0.479 194 E N 2.191 122.182 120.200 -0.348 0.000 2.158 194 E HA 0.607 4.958 4.350 0.001 0.000 0.271 194 E C -0.451 176.017 176.600 -0.221 0.000 0.911 194 E CA -0.351 55.916 56.400 -0.222 0.000 0.767 194 E CB 2.052 31.665 29.700 -0.146 0.000 1.120 194 E HN 0.952 nan 8.360 nan 0.000 0.405 195 A N 2.930 125.635 122.820 -0.192 0.000 2.256 195 A HA 0.408 4.728 4.320 0.001 0.000 0.317 195 A C -0.321 177.187 177.584 -0.127 0.000 1.318 195 A CA -0.594 51.329 52.037 -0.191 0.000 0.894 195 A CB 0.728 19.582 19.000 -0.243 0.000 1.165 195 A HN 0.486 nan 8.150 nan 0.000 0.525 196 T N 3.467 117.965 114.554 -0.092 0.000 2.749 196 T HA 0.426 4.777 4.350 0.001 0.000 0.287 196 T C -0.456 174.251 174.700 0.010 0.000 0.970 196 T CA 0.071 62.146 62.100 -0.041 0.000 0.980 196 T CB 0.082 68.928 68.868 -0.036 0.000 0.924 196 T HN 0.704 nan 8.240 nan 0.000 0.456 197 H N 2.164 121.172 119.070 -0.103 0.000 2.768 197 H HA 0.254 4.810 4.556 0.001 0.000 0.371 197 H C 0.933 176.235 175.328 -0.042 0.000 1.151 197 H CA -0.840 55.154 56.048 -0.090 0.000 1.165 197 H CB 1.757 31.444 29.762 -0.124 0.000 1.722 197 H HN 0.644 nan 8.280 nan 0.000 0.543 198 K N 0.603 120.704 120.400 -0.498 0.000 2.360 198 K HA -0.114 4.206 4.320 0.001 0.000 0.201 198 K C 1.161 177.668 176.600 -0.156 0.000 1.046 198 K CA 1.964 58.077 56.287 -0.290 0.000 0.940 198 K CB -0.184 32.131 32.500 -0.309 0.000 0.748 198 K HN 0.481 nan 8.250 nan 0.000 0.465 199 T N -2.325 112.172 114.554 -0.094 0.000 3.163 199 T HA 0.010 4.361 4.350 0.001 0.000 0.260 199 T C 0.548 175.275 174.700 0.045 0.000 1.156 199 T CA 0.223 62.358 62.100 0.058 0.000 1.072 199 T CB 0.001 69.000 68.868 0.218 0.000 0.937 199 T HN 0.218 nan 8.240 nan 0.000 0.528 200 S N -1.851 113.860 115.700 0.018 0.000 2.552 200 S HA 0.431 4.901 4.470 0.001 0.000 0.272 200 S C 0.533 175.128 174.600 -0.008 0.000 1.150 200 S CA -0.436 57.770 58.200 0.010 0.000 0.849 200 S CB 1.403 64.614 63.200 0.019 0.000 1.113 200 S HN 0.070 nan 8.310 nan 0.000 0.458 201 T N 1.916 116.464 114.554 -0.010 0.000 2.937 201 T HA 0.143 4.493 4.350 0.001 0.000 0.260 201 T C 0.751 175.441 174.700 -0.017 0.000 1.051 201 T CA 1.206 63.297 62.100 -0.015 0.000 1.141 201 T CB -0.249 68.612 68.868 -0.013 0.000 0.879 201 T HN 0.818 nan 8.240 nan 0.000 0.459 202 S N 3.076 118.767 115.700 -0.015 0.000 2.499 202 S HA 0.472 4.942 4.470 0.001 0.000 0.279 202 S C -2.731 171.854 174.600 -0.026 0.000 1.219 202 S CA -1.532 56.656 58.200 -0.020 0.000 1.062 202 S CB 1.044 64.234 63.200 -0.018 0.000 0.978 202 S HN 0.113 nan 8.310 nan 0.000 0.489 203 P HA 0.222 nan 4.420 nan 0.000 0.269 203 P C -0.578 176.687 177.300 -0.058 0.000 1.215 203 P CA -0.357 62.711 63.100 -0.053 0.000 0.780 203 P CB 0.431 32.093 31.700 -0.064 0.000 0.898 204 I N 2.054 122.579 120.570 -0.075 0.000 2.337 204 I HA 0.143 4.313 4.170 0.001 0.000 0.291 204 I C 0.299 176.357 176.117 -0.099 0.000 1.046 204 I CA -0.714 60.539 61.300 -0.078 0.000 1.324 204 I CB 0.949 38.898 38.000 -0.086 0.000 1.409 204 I HN -0.005 nan 8.210 nan 0.000 0.494 205 V N 7.379 127.245 119.914 -0.081 0.000 2.472 205 V HA 0.446 4.566 4.120 0.001 0.000 0.290 205 V C 0.106 176.154 176.094 -0.076 0.000 1.037 205 V CA -0.687 61.560 62.300 -0.088 0.000 0.908 205 V CB 1.590 33.373 31.823 -0.067 0.000 0.985 205 V HN 0.555 nan 8.190 nan 0.000 0.454 206 K N 2.567 122.915 120.400 -0.088 0.000 2.507 206 K HA 0.684 5.005 4.320 0.001 0.000 0.251 206 K C -0.737 175.862 176.600 -0.001 0.000 0.943 206 K CA -0.245 56.013 56.287 -0.049 0.000 0.794 206 K CB 2.141 34.597 32.500 -0.072 0.000 1.188 206 K HN 0.717 nan 8.250 nan 0.000 0.428 207 S N 2.379 118.113 115.700 0.057 0.000 2.661 207 S HA 0.891 5.361 4.470 0.001 0.000 0.285 207 S C -1.685 173.059 174.600 0.240 0.000 1.138 207 S CA -0.687 57.576 58.200 0.104 0.000 0.855 207 S CB 0.841 64.053 63.200 0.020 0.000 1.136 207 S HN 0.449 nan 8.310 nan 0.000 0.484 208 F N 0.615 120.630 119.950 0.109 0.000 2.703 208 F HA 0.622 5.149 4.527 0.001 0.000 0.308 208 F C -1.560 174.337 175.800 0.162 0.000 1.126 208 F CA -0.972 57.097 58.000 0.114 0.000 0.959 208 F CB 0.906 39.974 39.000 0.113 0.000 1.297 208 F HN 0.410 nan 8.300 nan 0.000 0.441 209 N N 2.999 121.817 118.700 0.197 0.000 2.424 209 N HA 0.285 5.025 4.740 0.001 0.000 0.271 209 N C 0.615 176.273 175.510 0.246 0.000 0.985 209 N CA -0.630 52.473 53.050 0.088 0.000 0.921 209 N CB 2.336 40.861 38.487 0.063 0.000 1.149 209 N HN 0.868 nan 8.380 nan 0.000 0.492 210 R N 1.957 122.575 120.500 0.197 0.000 2.117 210 R HA -0.098 4.242 4.340 0.001 0.000 0.243 210 R C 0.766 177.169 176.300 0.172 0.000 1.143 210 R CA 1.068 57.322 56.100 0.258 0.000 0.968 210 R CB 0.065 30.407 30.300 0.070 0.000 0.863 210 R HN 0.598 nan 8.270 nan 0.000 0.444 211 N N 0.000 118.762 118.700 0.104 0.000 1.763 211 N HA 0.000 4.740 4.740 0.001 0.000 0.220 211 N CA 0.000 53.096 53.050 0.077 0.000 0.885 211 N CB 0.000 38.516 38.487 0.048 0.000 1.341 211 N HN 0.000 nan 8.380 nan 0.000 0.667