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 3h1o_1_A DATA FIRST_RESID 3 DATA SEQUENCE ELITENMHMK LYMEGTVNNH HFKCTSEGEG KPYEGTQTQR IKVVEGGPLP DATA SEQUENCE FAFDILATSF XXXSHTFINH TQGIPDFWKQ SFPEGFTWER VTTYEDGGVL DATA SEQUENCE TATQDTSLQD GCLIYNVKIR GVNFPSNGPV MQKKTLGWEA HTEMLYPADG DATA SEQUENCE GLEGRADLAL KLVGGGHLIC NFKTTYRSKK PAKNLKMPGV YYVDYRLERI DATA SEQUENCE KEADKETYVE QHEVAVARYC DLPSKL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.623 176.600 0.038 0.000 1.382 3 E CA 0.000 56.423 56.400 0.039 0.000 0.976 3 E CB 0.000 29.717 29.700 0.028 0.000 0.812 4 L N 1.194 122.440 121.223 0.038 0.000 2.079 4 L HA 0.052 4.398 4.340 0.011 0.000 0.210 4 L C 0.619 177.452 176.870 -0.060 0.000 1.081 4 L CA 0.857 55.701 54.840 0.006 0.000 0.752 4 L CB -0.072 42.010 42.059 0.038 0.000 0.896 4 L HN 0.298 nan 8.230 nan 0.000 0.433 5 I N 0.470 121.013 120.570 -0.045 0.000 2.307 5 I HA 0.141 4.317 4.170 0.011 0.000 0.289 5 I C 0.512 176.688 176.117 0.099 0.000 1.021 5 I CA 0.000 61.239 61.300 -0.102 0.000 1.224 5 I CB 0.680 38.548 38.000 -0.221 0.000 1.376 5 I HN 0.085 nan 8.210 nan 0.000 0.470 6 T N 1.163 115.754 114.554 0.062 0.000 2.912 6 T HA 0.269 4.625 4.350 0.011 0.000 0.280 6 T C 1.063 175.884 174.700 0.203 0.000 0.989 6 T CA -0.669 61.510 62.100 0.131 0.000 0.995 6 T CB 1.966 70.870 68.868 0.059 0.000 1.077 6 T HN 0.647 nan 8.240 nan 0.000 0.531 7 E N 0.714 121.020 120.200 0.177 0.000 2.171 7 E HA -0.177 4.179 4.350 0.011 0.000 0.197 7 E C -0.027 176.658 176.600 0.141 0.000 0.997 7 E CA 0.875 57.389 56.400 0.190 0.000 0.810 7 E CB 0.082 29.836 29.700 0.089 0.000 0.738 7 E HN 0.523 nan 8.360 nan 0.000 0.467 8 N N 0.201 118.953 118.700 0.086 0.000 2.352 8 N HA 0.299 5.046 4.740 0.011 0.000 0.291 8 N C -1.074 174.446 175.510 0.016 0.000 1.040 8 N CA -0.256 52.824 53.050 0.049 0.000 0.864 8 N CB 1.803 40.295 38.487 0.008 0.000 1.440 8 N HN 0.011 nan 8.380 nan 0.000 0.483 9 M N 1.266 120.891 119.600 0.042 0.000 2.501 9 M HA 0.348 4.835 4.480 0.011 0.000 0.293 9 M C -0.818 175.487 176.300 0.007 0.000 1.192 9 M CA -0.693 54.634 55.300 0.045 0.000 0.886 9 M CB 2.808 35.458 32.600 0.083 0.000 1.710 9 M HN 0.343 nan 8.290 nan 0.000 0.457 10 H N 2.605 121.748 119.070 0.121 0.000 2.495 10 H HA 0.724 5.290 4.556 0.015 0.000 0.350 10 H C -0.605 174.762 175.328 0.065 0.000 1.202 10 H CA -0.144 55.949 56.048 0.076 0.000 1.322 10 H CB 1.790 31.574 29.762 0.037 0.000 1.544 10 H HN 0.653 nan 8.280 nan 0.000 0.565 11 M N 0.199 119.880 119.600 0.134 0.000 2.531 11 M HA 0.575 5.061 4.480 0.011 0.000 0.286 11 M C -1.831 174.422 176.300 -0.079 0.000 1.232 11 M CA -0.934 54.339 55.300 -0.045 0.000 0.877 11 M CB 3.195 35.731 32.600 -0.107 0.000 1.726 11 M HN 0.292 nan 8.290 nan 0.000 0.463 12 K N 1.952 122.248 120.400 -0.174 0.000 2.422 12 K HA 0.823 5.150 4.320 0.011 0.000 0.251 12 K C -1.852 174.635 176.600 -0.189 0.000 0.933 12 K CA -0.763 55.441 56.287 -0.138 0.000 0.798 12 K CB 3.529 36.017 32.500 -0.022 0.000 1.238 12 K HN 0.806 nan 8.250 nan 0.000 0.428 13 L N 1.960 123.012 121.223 -0.285 0.000 2.409 13 L HA 0.586 4.933 4.340 0.011 0.000 0.262 13 L C -1.934 174.618 176.870 -0.529 0.000 0.992 13 L CA -0.642 54.127 54.840 -0.118 0.000 0.817 13 L CB 1.529 43.746 42.059 0.264 0.000 1.350 13 L HN 0.620 nan 8.230 nan 0.000 0.411 14 Y N 4.875 125.267 120.300 0.154 0.000 2.346 14 Y HA 0.602 5.159 4.550 0.011 0.000 0.332 14 Y C -0.241 175.701 175.900 0.071 0.000 0.985 14 Y CA -0.567 57.599 58.100 0.111 0.000 1.112 14 Y CB 2.072 40.571 38.460 0.065 0.000 1.170 14 Y HN 0.517 nan 8.280 nan 0.000 0.447 15 M N 3.562 123.266 119.600 0.173 0.000 2.457 15 M HA 0.583 5.070 4.480 0.011 0.000 0.300 15 M C -1.730 174.565 176.300 -0.008 0.000 1.141 15 M CA -0.361 54.970 55.300 0.051 0.000 0.901 15 M CB 2.691 35.293 32.600 0.003 0.000 1.687 15 M HN 0.864 nan 8.290 nan 0.000 0.449 16 E N 2.913 123.025 120.200 -0.145 0.000 2.340 16 E HA 0.819 5.175 4.350 0.011 0.000 0.273 16 E C -1.334 174.935 176.600 -0.552 0.000 0.891 16 E CA -0.668 55.524 56.400 -0.347 0.000 0.757 16 E CB 2.626 32.223 29.700 -0.172 0.000 1.231 16 E HN 0.965 nan 8.360 nan 0.000 0.439 17 G N 0.880 109.036 108.800 -1.073 0.000 2.427 17 G HA2 0.441 4.408 3.960 0.011 0.000 0.306 17 G HA3 0.441 4.408 3.960 0.011 0.000 0.306 17 G C -1.395 173.063 174.900 -0.737 0.000 1.280 17 G CA -0.467 44.174 45.100 -0.765 0.000 0.837 17 G HN 0.428 nan 8.290 nan 0.000 0.482 18 T N -0.089 114.370 114.554 -0.158 0.000 2.991 18 T HA 0.575 4.931 4.350 0.011 0.000 0.303 18 T C -1.110 173.699 174.700 0.183 0.000 1.015 18 T CA -0.319 61.850 62.100 0.115 0.000 1.007 18 T CB 1.800 70.726 68.868 0.097 0.000 1.034 18 T HN 0.662 nan 8.240 nan 0.000 0.446 19 V N 3.947 123.988 119.914 0.212 0.000 2.487 19 V HA 0.408 4.535 4.120 0.011 0.000 0.298 19 V C 0.171 176.265 176.094 -0.001 0.000 1.028 19 V CA -0.976 61.265 62.300 -0.098 0.000 0.860 19 V CB 1.379 32.706 31.823 -0.827 0.000 0.991 19 V HN 0.998 nan 8.190 nan 0.000 0.427 20 N N 4.900 123.632 118.700 0.053 0.000 2.716 20 N HA -0.215 4.532 4.740 0.011 0.000 0.250 20 N C 0.660 176.251 175.510 0.136 0.000 1.033 20 N CA 1.152 54.264 53.050 0.102 0.000 0.727 20 N CB -0.949 37.592 38.487 0.091 0.000 0.950 20 N HN 0.871 nan 8.380 nan 0.000 0.541 21 N N -2.787 115.995 118.700 0.136 0.000 2.965 21 N HA -0.267 4.479 4.740 0.011 0.000 0.232 21 N C -0.530 175.099 175.510 0.198 0.000 0.913 21 N CA 1.150 54.283 53.050 0.139 0.000 0.981 21 N CB -1.257 37.296 38.487 0.110 0.000 1.077 21 N HN 0.732 nan 8.380 nan 0.000 0.589 22 H N 1.429 120.608 119.070 0.182 0.000 2.594 22 H HA 0.133 4.695 4.556 0.011 0.000 0.304 22 H C -0.197 175.351 175.328 0.365 0.000 1.068 22 H CA -0.031 56.171 56.048 0.257 0.000 1.308 22 H CB 0.426 30.361 29.762 0.288 0.000 1.409 22 H HN 0.201 nan 8.280 nan 0.000 0.460 23 H N 6.441 125.437 119.070 -0.124 0.000 2.562 23 H HA 0.194 4.757 4.556 0.011 0.000 0.352 23 H C -0.944 174.440 175.328 0.093 0.000 1.125 23 H CA 0.020 56.044 56.048 -0.041 0.000 1.379 23 H CB 0.489 30.186 29.762 -0.110 0.000 1.464 23 H HN 0.582 nan 8.280 nan 0.000 0.563 24 F N 0.851 120.468 119.950 -0.555 0.000 2.741 24 F HA 0.586 5.120 4.527 0.010 0.000 0.313 24 F C -1.929 173.687 175.800 -0.308 0.000 1.153 24 F CA -1.172 56.678 58.000 -0.249 0.000 0.931 24 F CB 1.337 40.380 39.000 0.072 0.000 1.335 24 F HN 0.303 nan 8.300 nan 0.000 0.460 25 K N 1.228 121.686 120.400 0.097 0.000 2.464 25 K HA 0.761 5.087 4.320 0.011 0.000 0.253 25 K C -1.878 174.899 176.600 0.295 0.000 0.933 25 K CA -0.659 55.682 56.287 0.091 0.000 0.801 25 K CB 2.408 34.945 32.500 0.061 0.000 1.271 25 K HN 0.847 nan 8.250 nan 0.000 0.430 26 C N 0.805 120.295 119.300 0.316 0.000 2.889 26 C HA 0.754 5.221 4.460 0.011 0.000 0.307 26 C C -0.236 174.914 174.990 0.267 0.000 1.251 26 C CA -0.646 58.584 59.018 0.353 0.000 1.593 26 C CB 1.795 29.878 27.740 0.572 0.000 2.104 26 C HN 0.941 nan 8.230 nan 0.000 0.476 27 T N -0.656 114.015 114.554 0.194 0.000 2.903 27 T HA 0.876 5.233 4.350 0.011 0.000 0.299 27 T C -0.688 174.033 174.700 0.034 0.000 1.093 27 T CA -0.358 61.763 62.100 0.036 0.000 1.002 27 T CB 1.694 70.546 68.868 -0.027 0.000 1.127 27 T HN 1.119 nan 8.240 nan 0.000 0.488 28 S N 0.672 116.345 115.700 -0.045 0.000 2.618 28 S HA 0.786 5.262 4.470 0.011 0.000 0.277 28 S C -1.603 172.957 174.600 -0.066 0.000 1.138 28 S CA -0.965 57.216 58.200 -0.031 0.000 0.844 28 S CB 2.177 65.391 63.200 0.023 0.000 1.127 28 S HN 0.826 nan 8.310 nan 0.000 0.474 29 E N 0.018 120.199 120.200 -0.032 0.000 2.248 29 E HA 0.694 5.050 4.350 0.011 0.000 0.267 29 E C -0.288 176.320 176.600 0.012 0.000 0.877 29 E CA -0.874 55.520 56.400 -0.010 0.000 0.759 29 E CB 2.088 31.793 29.700 0.007 0.000 1.182 29 E HN 0.972 nan 8.360 nan 0.000 0.418 30 G N 1.266 110.086 108.800 0.033 0.000 2.687 30 G HA2 0.606 4.572 3.960 0.011 0.000 0.291 30 G HA3 0.606 4.572 3.960 0.011 0.000 0.291 30 G C -1.287 173.641 174.900 0.047 0.000 1.420 30 G CA -0.638 44.473 45.100 0.019 0.000 0.796 30 G HN 0.416 nan 8.290 nan 0.000 0.485 31 E N -0.953 119.225 120.200 -0.037 0.000 2.412 31 E HA 0.746 5.102 4.350 0.011 0.000 0.279 31 E C -0.426 176.078 176.600 -0.160 0.000 0.984 31 E CA -0.642 55.704 56.400 -0.091 0.000 0.788 31 E CB 1.635 31.261 29.700 -0.124 0.000 1.277 31 E HN 1.528 nan 8.360 nan 0.000 0.455 32 G N 0.440 109.193 108.800 -0.078 0.000 2.554 32 G HA2 0.512 4.479 3.960 0.011 0.000 0.306 32 G HA3 0.512 4.479 3.960 0.011 0.000 0.306 32 G C -1.560 173.507 174.900 0.279 0.000 1.320 32 G CA -0.958 44.137 45.100 -0.008 0.000 0.800 32 G HN 0.283 nan 8.290 nan 0.000 0.481 33 K N 1.250 121.834 120.400 0.306 0.000 2.527 33 K HA 0.323 4.649 4.320 0.011 0.000 0.240 33 K C -2.049 174.706 176.600 0.258 0.000 0.989 33 K CA -1.649 54.790 56.287 0.253 0.000 0.985 33 K CB 2.972 35.573 32.500 0.169 0.000 1.221 33 K HN 0.041 nan 8.250 nan 0.000 0.458 34 P HA -0.172 nan 4.420 nan 0.000 0.216 34 P C 0.393 177.524 177.300 -0.282 0.000 1.150 34 P CA 1.358 64.253 63.100 -0.342 0.000 0.843 34 P CB 0.107 31.355 31.700 -0.754 0.000 0.787 35 Y N -0.990 119.328 120.300 0.029 0.000 2.490 35 Y HA 0.070 4.626 4.550 0.011 0.000 0.285 35 Y C 2.086 178.021 175.900 0.058 0.000 1.117 35 Y CA 0.611 58.736 58.100 0.042 0.000 1.262 35 Y CB -0.487 37.988 38.460 0.024 0.000 1.043 35 Y HN 0.016 nan 8.280 nan 0.000 0.553 36 E N -0.435 119.878 120.200 0.188 0.000 2.442 36 E HA 0.116 4.473 4.350 0.011 0.000 0.195 36 E C 1.309 177.968 176.600 0.098 0.000 1.030 36 E CA 0.422 56.901 56.400 0.131 0.000 0.869 36 E CB 0.098 29.871 29.700 0.122 0.000 0.857 36 E HN 0.450 nan 8.360 nan 0.000 0.505 37 G N 2.421 111.285 108.800 0.106 0.000 2.246 37 G HA2 -0.277 3.690 3.960 0.011 0.000 0.273 37 G HA3 -0.277 3.690 3.960 0.011 0.000 0.273 37 G C 0.183 175.121 174.900 0.063 0.000 1.055 37 G CA 0.673 45.822 45.100 0.082 0.000 0.851 37 G HN 0.307 nan 8.290 nan 0.000 0.500 38 T N -2.851 111.762 114.554 0.098 0.000 2.893 38 T HA 0.820 5.177 4.350 0.011 0.000 0.291 38 T C -0.647 174.003 174.700 -0.084 0.000 1.028 38 T CA 0.091 62.185 62.100 -0.010 0.000 0.995 38 T CB 2.628 71.554 68.868 0.097 0.000 1.051 38 T HN 1.447 nan 8.240 nan 0.000 0.470 39 Q N 0.049 119.656 119.800 -0.322 0.000 2.578 39 Q HA 0.656 5.002 4.340 0.011 0.000 0.284 39 Q C -1.797 174.034 176.000 -0.282 0.000 0.960 39 Q CA -1.061 54.518 55.803 -0.373 0.000 0.809 39 Q CB 1.604 29.925 28.738 -0.696 0.000 1.462 39 Q HN 0.591 nan 8.270 nan 0.000 0.392 40 T N 1.335 115.807 114.554 -0.136 0.000 2.886 40 T HA 0.478 4.834 4.350 0.011 0.000 0.292 40 T C -1.237 173.426 174.700 -0.061 0.000 1.012 40 T CA -0.552 61.539 62.100 -0.014 0.000 0.982 40 T CB 1.775 70.694 68.868 0.085 0.000 1.018 40 T HN 0.488 nan 8.240 nan 0.000 0.451 41 Q N 1.515 121.282 119.800 -0.055 0.000 2.375 41 Q HA 0.541 4.887 4.340 0.011 0.000 0.271 41 Q C -0.799 175.126 176.000 -0.125 0.000 1.074 41 Q CA -0.910 54.855 55.803 -0.064 0.000 0.808 41 Q CB 2.724 31.441 28.738 -0.035 0.000 1.327 41 Q HN 0.383 nan 8.270 nan 0.000 0.441 42 R N 1.972 122.398 120.500 -0.124 0.000 2.343 42 R HA 0.538 4.885 4.340 0.011 0.000 0.320 42 R C -0.732 175.407 176.300 -0.268 0.000 0.956 42 R CA -0.286 55.676 56.100 -0.229 0.000 0.836 42 R CB 1.048 31.334 30.300 -0.023 0.000 1.151 42 R HN 0.467 nan 8.270 nan 0.000 0.450 43 I N 2.740 123.021 120.570 -0.482 0.000 2.441 43 I HA 0.356 4.533 4.170 0.011 0.000 0.295 43 I C -0.216 175.728 176.117 -0.288 0.000 0.994 43 I CA -0.779 60.302 61.300 -0.366 0.000 1.144 43 I CB 1.863 39.535 38.000 -0.545 0.000 1.314 43 I HN 0.315 nan 8.210 nan 0.000 0.445 44 K N 4.856 125.226 120.400 -0.050 0.000 2.270 44 K HA 0.561 4.888 4.320 0.011 0.000 0.255 44 K C -1.156 175.519 176.600 0.125 0.000 0.936 44 K CA -0.820 55.499 56.287 0.053 0.000 0.809 44 K CB 2.694 35.261 32.500 0.111 0.000 1.131 44 K HN 0.257 nan 8.250 nan 0.000 0.427 45 V N 3.843 123.837 119.914 0.133 0.000 2.427 45 V HA 0.006 4.132 4.120 0.011 0.000 0.268 45 V C 1.058 177.244 176.094 0.154 0.000 1.046 45 V CA -0.212 62.201 62.300 0.189 0.000 0.970 45 V CB 0.783 32.703 31.823 0.161 0.000 1.001 45 V HN 0.750 nan 8.190 nan 0.000 0.476 46 V N 1.401 121.418 119.914 0.171 0.000 3.644 46 V HA 0.419 4.545 4.120 0.011 0.000 0.267 46 V C 0.462 176.637 176.094 0.135 0.000 1.277 46 V CA 0.415 62.798 62.300 0.138 0.000 1.096 46 V CB -0.036 31.868 31.823 0.135 0.000 0.828 46 V HN 0.846 nan 8.190 nan 0.000 0.446 47 E N -0.160 120.136 120.200 0.161 0.000 2.335 47 E HA 0.510 4.867 4.350 0.011 0.000 0.280 47 E C 0.409 177.129 176.600 0.199 0.000 0.918 47 E CA 0.011 56.504 56.400 0.156 0.000 0.765 47 E CB 1.583 31.370 29.700 0.144 0.000 1.218 47 E HN 0.573 nan 8.360 nan 0.000 0.425 48 G N 2.408 111.323 108.800 0.192 0.000 2.143 48 G HA2 -0.204 3.763 3.960 0.011 0.000 0.249 48 G HA3 -0.204 3.763 3.960 0.011 0.000 0.249 48 G C 0.295 175.395 174.900 0.334 0.000 0.981 48 G CA -0.028 45.234 45.100 0.270 0.000 0.665 48 G HN 0.759 nan 8.290 nan 0.000 0.528 49 G N -0.088 108.821 108.800 0.182 0.000 2.437 49 G HA2 0.712 4.679 3.960 0.011 0.000 0.319 49 G HA3 0.712 4.679 3.960 0.011 0.000 0.319 49 G C -1.693 173.241 174.900 0.057 0.000 1.158 49 G CA -0.838 44.314 45.100 0.086 0.000 0.899 49 G HN 0.239 nan 8.290 nan 0.000 0.502 50 P HA 0.269 nan 4.420 nan 0.000 0.275 50 P C -0.113 177.087 177.300 -0.166 0.000 1.228 50 P CA -0.448 62.608 63.100 -0.072 0.000 0.786 50 P CB 0.820 32.473 31.700 -0.079 0.000 0.927 51 L N 4.472 125.507 121.223 -0.313 0.000 2.426 51 L HA 0.183 4.530 4.340 0.011 0.000 0.271 51 L C -1.290 175.207 176.870 -0.622 0.000 1.169 51 L CA -1.378 53.068 54.840 -0.656 0.000 0.836 51 L CB 0.280 41.615 42.059 -1.206 0.000 1.112 51 L HN 0.348 nan 8.230 nan 0.000 0.465 52 P HA 0.071 nan 4.420 nan 0.000 0.255 52 P C -0.841 176.379 177.300 -0.134 0.000 1.427 52 P CA 0.252 63.177 63.100 -0.292 0.000 0.863 52 P CB -0.336 31.227 31.700 -0.228 0.000 1.444 53 F N -2.746 117.077 119.950 -0.211 0.000 2.662 53 F HA 0.790 5.323 4.527 0.011 0.000 0.312 53 F C -0.668 175.030 175.800 -0.169 0.000 1.113 53 F CA -2.378 55.496 58.000 -0.210 0.000 0.951 53 F CB 0.448 39.265 39.000 -0.305 0.000 1.344 53 F HN -0.206 nan 8.300 nan 0.000 0.462 54 A N 1.636 124.500 122.820 0.074 0.000 2.524 54 A HA 0.184 4.510 4.320 0.011 0.000 0.250 54 A C 0.499 178.153 177.584 0.117 0.000 1.078 54 A CA -0.166 51.894 52.037 0.037 0.000 0.761 54 A CB -0.569 18.437 19.000 0.010 0.000 1.012 54 A HN 0.987 nan 8.150 nan 0.000 0.500 55 F N 1.810 121.719 119.950 -0.068 0.000 2.269 55 F HA -0.168 4.365 4.527 0.010 0.000 0.301 55 F C 1.541 177.423 175.800 0.136 0.000 1.082 55 F CA 2.017 60.012 58.000 -0.009 0.000 1.360 55 F CB 0.109 39.066 39.000 -0.072 0.000 1.041 55 F HN 0.721 nan 8.300 nan 0.000 0.512 56 D N 1.071 121.639 120.400 0.279 0.000 2.172 56 D HA -0.265 4.382 4.640 0.011 0.000 0.196 56 D C 2.266 178.831 176.300 0.442 0.000 0.999 56 D CA 2.067 56.241 54.000 0.290 0.000 0.856 56 D CB -0.593 40.183 40.800 -0.040 0.000 0.934 56 D HN 0.600 nan 8.370 nan 0.000 0.453 57 I N -2.156 118.579 120.570 0.275 0.000 2.916 57 I HA -0.108 4.069 4.170 0.011 0.000 0.267 57 I C 1.710 177.965 176.117 0.230 0.000 1.263 57 I CA 0.852 62.364 61.300 0.354 0.000 1.471 57 I CB -0.228 37.787 38.000 0.025 0.000 1.089 57 I HN -0.073 nan 8.210 nan 0.000 0.468 58 L N 0.805 122.064 121.223 0.060 0.000 2.554 58 L HA 0.274 4.620 4.340 0.011 0.000 0.225 58 L C 2.883 179.845 176.870 0.152 0.000 1.104 58 L CA 0.544 55.358 54.840 -0.043 0.000 0.866 58 L CB -0.349 41.509 42.059 -0.335 0.000 1.047 58 L HN 0.279 nan 8.230 nan 0.000 0.468 59 A N 0.883 123.881 122.820 0.298 0.000 1.908 59 A HA -0.226 4.100 4.320 0.011 0.000 0.218 59 A C 2.353 180.130 177.584 0.321 0.000 1.181 59 A CA 2.409 54.718 52.037 0.454 0.000 0.627 59 A CB -0.898 18.431 19.000 0.548 0.000 0.818 59 A HN 0.475 nan 8.150 nan 0.000 0.445 60 T N -3.321 111.309 114.554 0.127 0.000 3.113 60 T HA 0.038 4.394 4.350 0.011 0.000 0.263 60 T C 1.588 176.300 174.700 0.019 0.000 1.143 60 T CA 1.360 63.450 62.100 -0.016 0.000 1.090 60 T CB -0.151 68.660 68.868 -0.095 0.000 0.922 60 T HN 0.241 nan 8.240 nan 0.000 0.521 61 S N 0.341 116.079 115.700 0.063 0.000 2.501 61 S HA 0.338 4.814 4.470 0.011 0.000 0.220 61 S C 0.276 174.873 174.600 -0.006 0.000 0.997 61 S CA -0.288 57.959 58.200 0.077 0.000 0.919 61 S CB -0.251 62.918 63.200 -0.053 0.000 0.778 61 S HN 0.509 nan 8.310 nan 0.000 0.523 67 H N 0.685 119.763 119.070 0.014 0.000 2.555 67 H HA 0.125 4.688 4.556 0.011 0.000 0.269 67 H C 2.026 177.175 175.328 -0.299 0.000 0.988 67 H CA 1.524 57.273 56.048 -0.498 0.000 1.178 67 H CB 0.198 29.009 29.762 -1.585 0.000 1.373 67 H HN 0.441 nan 8.280 nan 0.000 0.588 68 T N 0.068 114.777 114.554 0.259 0.000 2.929 68 T HA -0.107 4.250 4.350 0.011 0.000 0.271 68 T C 0.263 174.836 174.700 -0.211 0.000 1.085 68 T CA 0.823 63.003 62.100 0.133 0.000 1.125 68 T CB -0.230 68.708 68.868 0.115 0.000 0.874 68 T HN 0.215 nan 8.240 nan 0.000 0.494 69 F N 1.414 121.381 119.950 0.027 0.000 2.899 69 F HA 0.465 4.995 4.527 0.005 0.000 0.308 69 F C 0.046 175.810 175.800 -0.060 0.000 1.221 69 F CA -0.854 57.130 58.000 -0.027 0.000 1.265 69 F CB -0.380 38.612 39.000 -0.013 0.000 1.253 69 F HN 0.014 nan 8.300 nan 0.000 0.534 70 I N 0.782 121.387 120.570 0.058 0.000 2.406 70 I HA 0.200 4.376 4.170 0.011 0.000 0.290 70 I C -0.048 176.135 176.117 0.110 0.000 0.999 70 I CA -1.034 60.280 61.300 0.023 0.000 1.124 70 I CB 1.375 39.362 38.000 -0.022 0.000 1.289 70 I HN 0.025 nan 8.210 nan 0.000 0.441 71 N N 5.369 124.087 118.700 0.029 0.000 2.406 71 N HA 0.021 4.767 4.740 0.011 0.000 0.265 71 N C -0.669 174.860 175.510 0.031 0.000 1.203 71 N CA 0.130 53.223 53.050 0.072 0.000 0.945 71 N CB 0.077 38.587 38.487 0.039 0.000 1.165 71 N HN 0.374 nan 8.380 nan 0.000 0.485 72 H N 1.204 120.296 119.070 0.037 0.000 2.782 72 H HA 0.199 4.760 4.556 0.009 0.000 0.285 72 H C 0.485 175.810 175.328 -0.005 0.000 1.093 72 H CA -0.158 55.896 56.048 0.010 0.000 1.410 72 H CB 0.492 30.265 29.762 0.017 0.000 1.439 72 H HN 0.555 nan 8.280 nan 0.000 0.469 73 T N 0.294 114.844 114.554 -0.006 0.000 2.897 73 T HA 0.203 4.559 4.350 0.011 0.000 0.278 73 T C 0.465 175.158 174.700 -0.013 0.000 0.981 73 T CA -1.003 61.097 62.100 0.000 0.000 0.973 73 T CB 1.072 69.929 68.868 -0.019 0.000 1.092 73 T HN 0.783 nan 8.240 nan 0.000 0.543 74 Q N -0.314 119.505 119.800 0.032 0.000 2.480 74 Q HA -0.225 4.122 4.340 0.011 0.000 0.265 74 Q C 1.055 177.117 176.000 0.102 0.000 1.072 74 Q CA 0.836 56.689 55.803 0.083 0.000 1.018 74 Q CB -2.049 26.775 28.738 0.143 0.000 1.433 74 Q HN 1.705 nan 8.270 nan 0.000 0.513 75 G N -0.162 108.676 108.800 0.064 0.000 2.155 75 G HA2 -0.321 3.645 3.960 0.011 0.000 0.257 75 G HA3 -0.321 3.645 3.960 0.011 0.000 0.257 75 G C 0.269 175.195 174.900 0.043 0.000 0.983 75 G CA 0.320 45.457 45.100 0.061 0.000 0.676 75 G HN 0.501 nan 8.290 nan 0.000 0.528 76 I N 2.226 122.787 120.570 -0.015 0.000 2.662 76 I HA 0.125 4.302 4.170 0.011 0.000 0.285 76 I C -1.424 174.648 176.117 -0.076 0.000 1.161 76 I CA -1.418 59.809 61.300 -0.122 0.000 1.415 76 I CB 0.454 38.230 38.000 -0.374 0.000 1.385 76 I HN -0.063 nan 8.210 nan 0.000 0.552 77 P HA -0.049 nan 4.420 nan 0.000 0.265 77 P C -0.631 176.538 177.300 -0.219 0.000 1.193 77 P CA -0.006 63.022 63.100 -0.121 0.000 0.765 77 P CB 0.416 32.062 31.700 -0.090 0.000 0.823 78 D N 2.854 123.074 120.400 -0.299 0.000 2.485 78 D HA 0.062 4.708 4.640 0.011 0.000 0.221 78 D C 0.755 176.878 176.300 -0.296 0.000 1.112 78 D CA -0.567 53.103 54.000 -0.550 0.000 0.911 78 D CB -0.184 40.265 40.800 -0.586 0.000 1.019 78 D HN 0.178 nan 8.370 nan 0.000 0.516 79 F N 3.970 123.602 119.950 -0.530 0.000 2.115 79 F HA -0.210 4.323 4.527 0.010 0.000 0.300 79 F C 1.429 176.880 175.800 -0.582 0.000 1.092 79 F CA 1.683 59.285 58.000 -0.663 0.000 1.245 79 F CB 0.050 38.388 39.000 -1.103 0.000 0.995 79 F HN 0.453 nan 8.300 nan 0.000 0.481 80 W N 0.484 121.691 121.300 -0.154 0.000 2.444 80 W HA -0.054 4.612 4.660 0.010 0.000 0.308 80 W C 2.351 178.895 176.519 0.041 0.000 1.183 80 W CA 0.896 58.083 57.345 -0.263 0.000 1.340 80 W CB -1.143 28.130 29.460 -0.312 0.000 1.138 80 W HN -0.016 nan 8.180 nan 0.000 0.510 81 K N 0.662 121.224 120.400 0.270 0.000 2.147 81 K HA -0.167 4.160 4.320 0.011 0.000 0.205 81 K C 1.897 178.631 176.600 0.223 0.000 1.049 81 K CA 1.145 57.597 56.287 0.274 0.000 0.936 81 K CB -0.331 32.196 32.500 0.044 0.000 0.722 81 K HN 0.244 nan 8.250 nan 0.000 0.446 82 Q N 0.201 120.008 119.800 0.012 0.000 2.291 82 Q HA -0.089 4.257 4.340 0.011 0.000 0.205 82 Q C 1.968 177.914 176.000 -0.090 0.000 0.970 82 Q CA 1.421 57.190 55.803 -0.058 0.000 0.876 82 Q CB 0.099 28.736 28.738 -0.169 0.000 0.935 82 Q HN 0.318 nan 8.270 nan 0.000 0.455 83 S N -0.662 114.942 115.700 -0.161 0.000 2.522 83 S HA 0.010 4.486 4.470 0.011 0.000 0.227 83 S C 0.396 174.844 174.600 -0.252 0.000 0.986 83 S CA -0.213 57.818 58.200 -0.283 0.000 0.929 83 S CB -0.099 62.877 63.200 -0.374 0.000 0.769 83 S HN 0.070 nan 8.310 nan 0.000 0.529 84 F N 2.819 122.793 119.950 0.040 0.000 2.410 84 F HA 0.371 4.908 4.527 0.016 0.000 0.334 84 F C -0.934 174.878 175.800 0.019 0.000 1.134 84 F CA -2.126 55.902 58.000 0.047 0.000 1.227 84 F CB 0.627 39.666 39.000 0.063 0.000 1.194 84 F HN -0.053 nan 8.300 nan 0.000 0.571 85 P HA -0.045 nan 4.420 nan 0.000 0.227 85 P C 0.694 178.084 177.300 0.151 0.000 1.161 85 P CA 1.016 64.264 63.100 0.246 0.000 0.788 85 P CB 0.290 32.071 31.700 0.136 0.000 0.822 86 E N 0.389 120.598 120.200 0.016 0.000 2.077 86 E HA 0.096 4.452 4.350 0.011 0.000 0.193 86 E C 1.419 177.937 176.600 -0.137 0.000 0.989 86 E CA 1.518 57.893 56.400 -0.043 0.000 0.800 86 E CB -0.758 28.907 29.700 -0.059 0.000 0.746 86 E HN 0.335 nan 8.360 nan 0.000 0.452 87 G N -0.738 107.837 108.800 -0.375 0.000 2.548 87 G HA2 -0.045 3.921 3.960 0.011 0.000 0.208 87 G HA3 -0.045 3.921 3.960 0.011 0.000 0.208 87 G C -0.613 174.114 174.900 -0.288 0.000 1.308 87 G CA -0.488 44.220 45.100 -0.653 0.000 0.924 87 G HN 0.375 nan 8.290 nan 0.000 0.540 88 F N -1.814 118.025 119.950 -0.185 0.000 2.685 88 F HA 0.910 5.442 4.527 0.009 0.000 0.315 88 F C 0.077 175.943 175.800 0.110 0.000 1.126 88 F CA -0.292 57.712 58.000 0.007 0.000 0.950 88 F CB 1.564 40.650 39.000 0.144 0.000 1.360 88 F HN 1.220 nan 8.300 nan 0.000 0.469 89 T N -1.256 113.540 114.554 0.404 0.000 2.916 89 T HA 0.743 5.100 4.350 0.011 0.000 0.292 89 T C -1.434 173.547 174.700 0.468 0.000 1.064 89 T CA -0.647 61.593 62.100 0.235 0.000 1.011 89 T CB 2.183 71.088 68.868 0.063 0.000 1.152 89 T HN 1.188 nan 8.240 nan 0.000 0.510 90 W N 0.211 121.641 121.300 0.218 0.000 3.031 90 W HA 0.804 5.470 4.660 0.010 0.000 0.337 90 W C -1.510 174.967 176.519 -0.070 0.000 1.187 90 W CA -0.977 56.391 57.345 0.039 0.000 1.166 90 W CB 1.428 30.873 29.460 -0.025 0.000 1.437 90 W HN 0.920 nan 8.180 nan 0.000 0.551 91 E N 1.978 122.306 120.200 0.213 0.000 2.275 91 E HA 0.499 4.855 4.350 0.011 0.000 0.270 91 E C -1.378 175.279 176.600 0.094 0.000 0.882 91 E CA -0.722 55.744 56.400 0.109 0.000 0.758 91 E CB 2.991 32.693 29.700 0.003 0.000 1.195 91 E HN 0.513 nan 8.360 nan 0.000 0.419 92 R N 3.121 123.683 120.500 0.105 0.000 2.725 92 R HA 0.617 4.964 4.340 0.011 0.000 0.277 92 R C -2.043 174.201 176.300 -0.093 0.000 0.987 92 R CA -0.759 55.305 56.100 -0.061 0.000 0.901 92 R CB 2.102 32.306 30.300 -0.160 0.000 1.207 92 R HN 0.334 nan 8.270 nan 0.000 0.463 93 V N 3.224 123.054 119.914 -0.141 0.000 2.487 93 V HA 0.529 4.656 4.120 0.011 0.000 0.298 93 V C -1.236 174.768 176.094 -0.151 0.000 1.028 93 V CA -0.124 62.114 62.300 -0.104 0.000 0.860 93 V CB 2.035 33.827 31.823 -0.052 0.000 0.991 93 V HN 0.896 nan 8.190 nan 0.000 0.427 94 T N 5.226 119.706 114.554 -0.124 0.000 2.772 94 T HA 0.464 4.821 4.350 0.011 0.000 0.288 94 T C -0.233 174.490 174.700 0.039 0.000 0.994 94 T CA -0.190 61.856 62.100 -0.090 0.000 0.951 94 T CB 1.017 69.816 68.868 -0.116 0.000 0.933 94 T HN 0.793 nan 8.240 nan 0.000 0.447 95 T N 4.016 118.572 114.554 0.003 0.000 2.772 95 T HA 0.417 4.774 4.350 0.011 0.000 0.288 95 T C -0.596 174.096 174.700 -0.013 0.000 0.994 95 T CA -0.511 61.605 62.100 0.027 0.000 0.951 95 T CB 0.213 69.086 68.868 0.009 0.000 0.933 95 T HN 0.363 nan 8.240 nan 0.000 0.447 96 Y N 1.438 121.736 120.300 -0.003 0.000 2.304 96 Y HA 0.191 4.748 4.550 0.011 0.000 0.327 96 Y C 1.778 177.677 175.900 -0.003 0.000 1.209 96 Y CA -0.666 57.453 58.100 0.032 0.000 1.299 96 Y CB 0.705 39.174 38.460 0.015 0.000 1.249 96 Y HN 0.684 nan 8.280 nan 0.000 0.519 97 E N 0.608 120.894 120.200 0.144 0.000 2.478 97 E HA -0.133 4.224 4.350 0.011 0.000 0.198 97 E C 0.184 176.828 176.600 0.072 0.000 1.046 97 E CA 0.846 57.295 56.400 0.082 0.000 0.870 97 E CB 0.070 29.810 29.700 0.066 0.000 0.818 97 E HN 0.639 nan 8.360 nan 0.000 0.527 98 D N -1.241 119.214 120.400 0.093 0.000 2.463 98 D HA 0.097 4.743 4.640 0.011 0.000 0.224 98 D C 1.136 177.427 176.300 -0.014 0.000 1.174 98 D CA 0.340 54.365 54.000 0.041 0.000 0.829 98 D CB 0.522 41.352 40.800 0.050 0.000 0.993 98 D HN 0.128 nan 8.370 nan 0.000 0.497 99 G N -0.682 108.101 108.800 -0.029 0.000 2.254 99 G HA2 -0.162 3.805 3.960 0.011 0.000 0.225 99 G HA3 -0.162 3.805 3.960 0.011 0.000 0.225 99 G C 0.741 175.497 174.900 -0.241 0.000 1.003 99 G CA -0.168 44.875 45.100 -0.096 0.000 0.622 99 G HN 0.768 nan 8.290 nan 0.000 0.507 100 G N -0.182 108.347 108.800 -0.452 0.000 2.380 100 G HA2 0.537 4.503 3.960 0.011 0.000 0.242 100 G HA3 0.537 4.503 3.960 0.011 0.000 0.242 100 G C -0.253 174.272 174.900 -0.625 0.000 1.298 100 G CA 0.711 45.073 45.100 -1.229 0.000 0.878 100 G HN 1.141 nan 8.290 nan 0.000 0.542 101 V N 3.586 123.177 119.914 -0.538 0.000 2.525 101 V HA 0.439 4.565 4.120 0.011 0.000 0.299 101 V C -0.216 175.941 176.094 0.105 0.000 1.034 101 V CA -0.661 61.590 62.300 -0.081 0.000 0.863 101 V CB 1.602 33.393 31.823 -0.052 0.000 0.999 101 V HN 0.713 nan 8.190 nan 0.000 0.423 102 L N 5.452 126.817 121.223 0.236 0.000 2.349 102 L HA 0.818 5.165 4.340 0.011 0.000 0.278 102 L C 0.207 177.134 176.870 0.094 0.000 0.996 102 L CA 0.055 55.038 54.840 0.238 0.000 0.825 102 L CB 2.083 44.353 42.059 0.352 0.000 1.243 102 L HN 0.856 nan 8.230 nan 0.000 0.412 103 T N 2.125 116.714 114.554 0.057 0.000 2.859 103 T HA 0.910 5.267 4.350 0.011 0.000 0.281 103 T C -0.435 174.272 174.700 0.012 0.000 1.005 103 T CA -0.427 61.681 62.100 0.014 0.000 1.025 103 T CB 1.865 70.735 68.868 0.004 0.000 0.977 103 T HN 0.804 nan 8.240 nan 0.000 0.458 104 A N 2.390 125.221 122.820 0.018 0.000 2.486 104 A HA 0.847 5.174 4.320 0.011 0.000 0.300 104 A C 0.010 177.551 177.584 -0.071 0.000 1.048 104 A CA -0.933 51.105 52.037 0.003 0.000 0.696 104 A CB 1.604 20.664 19.000 0.100 0.000 1.278 104 A HN 1.327 nan 8.150 nan 0.000 0.405 105 T N -0.345 114.078 114.554 -0.218 0.000 2.863 105 T HA 0.756 5.113 4.350 0.011 0.000 0.285 105 T C -0.770 173.591 174.700 -0.565 0.000 1.009 105 T CA -0.681 61.221 62.100 -0.329 0.000 0.989 105 T CB 1.850 70.605 68.868 -0.189 0.000 1.004 105 T HN 0.719 nan 8.240 nan 0.000 0.455 106 Q N 1.598 120.905 119.800 -0.822 0.000 2.331 106 Q HA 0.310 4.656 4.340 0.011 0.000 0.272 106 Q C -2.054 173.625 176.000 -0.535 0.000 1.062 106 Q CA -0.462 54.801 55.803 -0.901 0.000 0.806 106 Q CB 2.697 30.317 28.738 -1.862 0.000 1.312 106 Q HN 0.956 nan 8.270 nan 0.000 0.431 107 D N 2.017 122.235 120.400 -0.304 0.000 2.505 107 D HA 0.426 5.072 4.640 0.011 0.000 0.249 107 D C -1.229 174.994 176.300 -0.128 0.000 1.082 107 D CA -0.132 53.757 54.000 -0.185 0.000 0.839 107 D CB 1.714 42.448 40.800 -0.110 0.000 1.317 107 D HN 0.371 nan 8.370 nan 0.000 0.497 108 T N 2.113 116.524 114.554 -0.239 0.000 2.792 108 T HA 0.462 4.819 4.350 0.011 0.000 0.280 108 T C -0.086 174.551 174.700 -0.105 0.000 0.990 108 T CA -0.522 61.482 62.100 -0.160 0.000 0.960 108 T CB 1.289 69.771 68.868 -0.643 0.000 0.939 108 T HN 0.462 nan 8.240 nan 0.000 0.439 109 S N 2.806 118.556 115.700 0.083 0.000 2.745 109 S HA 0.892 5.368 4.470 0.011 0.000 0.306 109 S C -1.365 173.379 174.600 0.239 0.000 1.137 109 S CA -0.989 57.287 58.200 0.127 0.000 0.900 109 S CB 1.536 64.773 63.200 0.062 0.000 1.176 109 S HN 0.500 nan 8.310 nan 0.000 0.520 110 L N 1.067 122.424 121.223 0.224 0.000 2.438 110 L HA 0.800 5.147 4.340 0.011 0.000 0.270 110 L C -1.414 175.512 176.870 0.093 0.000 0.972 110 L CA -0.171 54.766 54.840 0.162 0.000 0.831 110 L CB 1.944 44.130 42.059 0.211 0.000 1.273 110 L HN 0.988 nan 8.230 nan 0.000 0.405 111 Q N 3.464 123.297 119.800 0.055 0.000 2.263 111 Q HA 0.457 4.803 4.340 0.011 0.000 0.262 111 Q C -0.955 175.064 176.000 0.033 0.000 0.984 111 Q CA -0.103 55.725 55.803 0.043 0.000 0.813 111 Q CB 1.353 30.114 28.738 0.038 0.000 1.299 111 Q HN 0.685 nan 8.270 nan 0.000 0.428 112 D N 3.674 124.092 120.400 0.030 0.000 2.945 112 D HA -0.196 4.450 4.640 0.011 0.000 0.225 112 D C 0.560 176.880 176.300 0.034 0.000 1.158 112 D CA 2.008 56.025 54.000 0.028 0.000 0.805 112 D CB -1.172 39.642 40.800 0.023 0.000 1.098 112 D HN 1.279 nan 8.370 nan 0.000 0.426 113 G N -0.807 108.009 108.800 0.027 0.000 2.162 113 G HA2 -0.348 3.619 3.960 0.011 0.000 0.260 113 G HA3 -0.348 3.619 3.960 0.011 0.000 0.260 113 G C 0.461 175.384 174.900 0.039 0.000 0.976 113 G CA 0.474 45.588 45.100 0.024 0.000 0.655 113 G HN 0.807 nan 8.290 nan 0.000 0.533 114 C N 1.213 120.536 119.300 0.039 0.000 2.322 114 C HA 0.756 5.222 4.460 0.011 0.000 0.324 114 C C 0.924 175.917 174.990 0.006 0.000 1.284 114 C CA -1.267 57.781 59.018 0.051 0.000 1.606 114 C CB -0.100 27.670 27.740 0.050 0.000 2.251 114 C HN 0.420 nan 8.230 nan 0.000 0.502 115 L N 6.816 128.027 121.223 -0.021 0.000 2.380 115 L HA 0.454 4.800 4.340 0.011 0.000 0.273 115 L C -0.037 176.683 176.870 -0.251 0.000 1.138 115 L CA 0.065 54.852 54.840 -0.089 0.000 0.832 115 L CB 0.497 42.533 42.059 -0.038 0.000 1.124 115 L HN 0.488 nan 8.230 nan 0.000 0.454 116 I N 3.552 124.031 120.570 -0.152 0.000 2.410 116 I HA 0.293 4.470 4.170 0.011 0.000 0.286 116 I C -0.736 175.409 176.117 0.047 0.000 1.009 116 I CA -0.567 60.683 61.300 -0.082 0.000 1.111 116 I CB 1.238 39.276 38.000 0.064 0.000 1.262 116 I HN 0.327 nan 8.210 nan 0.000 0.443 117 Y N 3.960 124.353 120.300 0.156 0.000 2.341 117 Y HA 0.435 4.991 4.550 0.010 0.000 0.337 117 Y C 0.372 176.344 175.900 0.121 0.000 1.014 117 Y CA -1.607 56.556 58.100 0.106 0.000 1.111 117 Y CB 1.281 39.817 38.460 0.128 0.000 1.194 117 Y HN 0.499 nan 8.280 nan 0.000 0.462 118 N N 1.599 120.415 118.700 0.193 0.000 2.399 118 N HA 0.672 5.419 4.740 0.011 0.000 0.280 118 N C -1.993 173.496 175.510 -0.036 0.000 1.008 118 N CA -0.361 52.753 53.050 0.108 0.000 0.894 118 N CB 1.292 39.809 38.487 0.049 0.000 1.273 118 N HN 0.320 nan 8.380 nan 0.000 0.486 119 V N 2.854 122.738 119.914 -0.049 0.000 2.604 119 V HA 0.524 4.651 4.120 0.011 0.000 0.305 119 V C -0.402 175.606 176.094 -0.143 0.000 1.043 119 V CA -0.806 61.393 62.300 -0.167 0.000 0.888 119 V CB 1.819 33.526 31.823 -0.193 0.000 0.995 119 V HN 0.538 nan 8.190 nan 0.000 0.429 120 K N 4.763 125.060 120.400 -0.171 0.000 2.292 120 K HA 0.717 5.044 4.320 0.011 0.000 0.257 120 K C -1.429 175.097 176.600 -0.123 0.000 0.940 120 K CA -0.689 55.513 56.287 -0.141 0.000 0.811 120 K CB 2.282 34.712 32.500 -0.118 0.000 1.120 120 K HN 0.391 nan 8.250 nan 0.000 0.428 121 I N 2.339 122.842 120.570 -0.111 0.000 2.509 121 I HA 0.400 4.577 4.170 0.011 0.000 0.293 121 I C -0.496 175.606 176.117 -0.024 0.000 1.020 121 I CA -0.630 60.646 61.300 -0.039 0.000 1.088 121 I CB 1.798 39.831 38.000 0.055 0.000 1.267 121 I HN 0.618 nan 8.210 nan 0.000 0.430 122 R N 3.303 123.810 120.500 0.013 0.000 2.483 122 R HA 0.649 4.995 4.340 0.011 0.000 0.303 122 R C -0.622 175.724 176.300 0.078 0.000 0.987 122 R CA -0.427 55.694 56.100 0.035 0.000 0.881 122 R CB 1.820 32.131 30.300 0.018 0.000 1.177 122 R HN 0.889 nan 8.270 nan 0.000 0.451 123 G N 2.916 111.773 108.800 0.096 0.000 2.416 123 G HA2 0.537 4.504 3.960 0.011 0.000 0.324 123 G HA3 0.537 4.504 3.960 0.011 0.000 0.324 123 G C -0.845 174.188 174.900 0.223 0.000 1.194 123 G CA -0.430 44.795 45.100 0.208 0.000 0.922 123 G HN 0.472 nan 8.290 nan 0.000 0.467 124 V N 0.300 120.357 119.914 0.238 0.000 3.078 124 V HA 0.780 4.906 4.120 0.011 0.000 0.311 124 V C 0.312 176.417 176.094 0.019 0.000 1.138 124 V CA -0.935 61.444 62.300 0.132 0.000 1.007 124 V CB 1.706 33.561 31.823 0.053 0.000 1.045 124 V HN 0.987 nan 8.190 nan 0.000 0.432 125 N N 0.177 118.892 118.700 0.025 0.000 2.782 125 N HA -0.204 4.543 4.740 0.011 0.000 0.251 125 N C -0.829 174.586 175.510 -0.159 0.000 1.101 125 N CA 0.976 53.987 53.050 -0.065 0.000 0.764 125 N CB -1.721 36.700 38.487 -0.110 0.000 1.122 125 N HN 0.786 nan 8.380 nan 0.000 0.561 126 F N 1.506 121.415 119.950 -0.068 0.000 2.506 126 F HA 0.258 4.791 4.527 0.011 0.000 0.371 126 F C -1.229 174.538 175.800 -0.056 0.000 1.078 126 F CA -1.319 56.623 58.000 -0.098 0.000 1.195 126 F CB 0.420 39.322 39.000 -0.163 0.000 1.099 126 F HN 0.011 nan 8.300 nan 0.000 0.548 127 P HA -0.027 nan 4.420 nan 0.000 0.264 127 P C 0.457 177.794 177.300 0.062 0.000 1.193 127 P CA 0.123 63.249 63.100 0.043 0.000 0.763 127 P CB 1.047 32.760 31.700 0.022 0.000 0.810 128 S N 2.455 118.185 115.700 0.050 0.000 2.419 128 S HA -0.195 4.282 4.470 0.011 0.000 0.235 128 S C 1.115 175.736 174.600 0.035 0.000 1.019 128 S CA 1.328 59.556 58.200 0.046 0.000 0.982 128 S CB -0.948 62.275 63.200 0.038 0.000 0.789 128 S HN 0.514 nan 8.310 nan 0.000 0.490 129 N N 1.235 119.952 118.700 0.029 0.000 2.235 129 N HA 0.331 5.077 4.740 0.011 0.000 0.209 129 N C 0.628 176.151 175.510 0.021 0.000 1.122 129 N CA 0.067 53.130 53.050 0.021 0.000 0.845 129 N CB 0.519 39.015 38.487 0.016 0.000 1.004 129 N HN 0.508 nan 8.380 nan 0.000 0.499 130 G N 0.933 109.751 108.800 0.031 0.000 2.580 130 G HA2 0.170 4.136 3.960 0.011 0.000 0.278 130 G HA3 0.170 4.136 3.960 0.011 0.000 0.278 130 G C -1.595 173.319 174.900 0.024 0.000 1.212 130 G CA -0.926 44.193 45.100 0.032 0.000 0.939 130 G HN -0.069 nan 8.290 nan 0.000 0.513 131 P HA -0.022 nan 4.420 nan 0.000 0.222 131 P C 1.904 179.200 177.300 -0.007 0.000 1.153 131 P CA 0.150 63.249 63.100 -0.002 0.000 0.798 131 P CB 0.153 31.847 31.700 -0.010 0.000 0.796 132 V N -0.153 119.764 119.914 0.005 0.000 2.244 132 V HA -0.210 3.917 4.120 0.011 0.000 0.244 132 V C 2.413 178.506 176.094 -0.001 0.000 1.042 132 V CA 1.787 64.074 62.300 -0.021 0.000 1.006 132 V CB -1.065 30.724 31.823 -0.055 0.000 0.641 132 V HN 0.052 nan 8.190 nan 0.000 0.446 133 M N -0.612 119.002 119.600 0.023 0.000 2.394 133 M HA -0.043 4.444 4.480 0.011 0.000 0.264 133 M C 1.809 178.117 176.300 0.015 0.000 1.073 133 M CA 1.239 56.560 55.300 0.035 0.000 1.111 133 M CB -0.919 31.711 32.600 0.051 0.000 1.401 133 M HN 0.354 nan 8.290 nan 0.000 0.448 134 Q N 0.598 120.402 119.800 0.006 0.000 2.280 134 Q HA 0.116 4.463 4.340 0.011 0.000 0.201 134 Q C -0.095 175.893 176.000 -0.019 0.000 0.890 134 Q CA -0.000 55.799 55.803 -0.006 0.000 0.947 134 Q CB 0.178 28.914 28.738 -0.003 0.000 1.081 134 Q HN 0.460 nan 8.270 nan 0.000 0.502 135 K N 1.191 121.577 120.400 -0.022 0.000 3.278 135 K HA -0.155 4.172 4.320 0.011 0.000 0.270 135 K C -0.157 176.420 176.600 -0.038 0.000 0.955 135 K CA 0.370 56.637 56.287 -0.034 0.000 0.723 135 K CB -0.520 31.952 32.500 -0.047 0.000 1.382 135 K HN -0.035 nan 8.250 nan 0.000 0.461 136 K N 0.703 121.080 120.400 -0.038 0.000 2.981 136 K HA 0.065 4.391 4.320 0.011 0.000 0.213 136 K C 0.326 176.888 176.600 -0.063 0.000 1.154 136 K CA 0.136 56.396 56.287 -0.045 0.000 1.111 136 K CB 0.782 33.261 32.500 -0.036 0.000 0.975 136 K HN 0.487 nan 8.250 nan 0.000 0.462 137 T N -2.587 111.923 114.554 -0.075 0.000 2.945 137 T HA 0.625 4.981 4.350 0.011 0.000 0.286 137 T C 0.529 175.162 174.700 -0.111 0.000 1.025 137 T CA -0.763 61.269 62.100 -0.115 0.000 1.039 137 T CB 1.404 70.181 68.868 -0.152 0.000 1.068 137 T HN 0.113 nan 8.240 nan 0.000 0.497 138 L N 1.502 122.642 121.223 -0.138 0.000 3.347 138 L HA 0.544 4.891 4.340 0.011 0.000 0.306 138 L C 0.995 177.804 176.870 -0.103 0.000 1.301 138 L CA -0.414 54.365 54.840 -0.101 0.000 0.985 138 L CB -0.122 41.886 42.059 -0.085 0.000 1.400 138 L HN 1.306 nan 8.230 nan 0.000 0.601 139 G N -0.568 108.126 108.800 -0.177 0.000 2.712 139 G HA2 -0.211 3.756 3.960 0.011 0.000 0.683 139 G HA3 -0.211 3.756 3.960 0.011 0.000 0.683 139 G C -1.332 173.448 174.900 -0.200 0.000 1.320 139 G CA -0.862 44.152 45.100 -0.144 0.000 0.847 139 G HN 0.128 nan 8.290 nan 0.000 0.553 140 W N 0.743 122.106 121.300 0.105 0.000 2.496 140 W HA 0.614 5.280 4.660 0.011 0.000 0.327 140 W C 0.710 177.300 176.519 0.118 0.000 1.086 140 W CA -0.736 56.673 57.345 0.107 0.000 1.222 140 W CB 1.157 30.673 29.460 0.095 0.000 1.304 140 W HN 0.529 nan 8.180 nan 0.000 0.547 141 E N 1.333 121.761 120.200 0.380 0.000 2.392 141 E HA 0.313 4.670 4.350 0.011 0.000 0.256 141 E C 0.259 177.026 176.600 0.279 0.000 1.145 141 E CA -0.180 56.378 56.400 0.264 0.000 0.929 141 E CB 0.462 30.273 29.700 0.185 0.000 0.998 141 E HN 0.505 nan 8.360 nan 0.000 0.442 142 A N 1.662 124.585 122.820 0.172 0.000 2.507 142 A HA 0.220 4.547 4.320 0.011 0.000 0.235 142 A C -0.099 177.567 177.584 0.137 0.000 1.070 142 A CA 0.330 52.429 52.037 0.103 0.000 0.768 142 A CB -0.332 18.688 19.000 0.033 0.000 1.011 142 A HN 0.774 nan 8.150 nan 0.000 0.502 143 H N -2.174 116.914 119.070 0.031 0.000 2.990 143 H HA 0.795 5.358 4.556 0.012 0.000 0.343 143 H C -0.895 174.467 175.328 0.056 0.000 1.270 143 H CA -0.633 55.413 56.048 -0.004 0.000 1.118 143 H CB 1.174 30.866 29.762 -0.115 0.000 1.861 143 H HN 0.392 nan 8.280 nan 0.000 0.544 144 T N 0.807 115.444 114.554 0.138 0.000 2.824 144 T HA 0.280 4.637 4.350 0.011 0.000 0.282 144 T C -0.855 173.959 174.700 0.191 0.000 0.993 144 T CA -0.823 61.346 62.100 0.116 0.000 0.967 144 T CB 1.585 70.492 68.868 0.066 0.000 0.960 144 T HN 0.656 nan 8.240 nan 0.000 0.441 145 E N 3.192 123.532 120.200 0.233 0.000 2.171 145 E HA 0.494 4.850 4.350 0.011 0.000 0.271 145 E C -0.815 175.857 176.600 0.120 0.000 0.916 145 E CA -0.685 55.842 56.400 0.210 0.000 0.774 145 E CB 1.241 31.145 29.700 0.339 0.000 1.128 145 E HN 0.576 nan 8.360 nan 0.000 0.403 146 M N 5.770 125.427 119.600 0.096 0.000 2.209 146 M HA 0.378 4.864 4.480 0.011 0.000 0.355 146 M C -1.838 174.406 176.300 -0.093 0.000 1.171 146 M CA -0.452 54.829 55.300 -0.031 0.000 1.069 146 M CB 0.525 33.169 32.600 0.073 0.000 1.622 146 M HN 0.508 nan 8.290 nan 0.000 0.459 147 L N 6.128 127.141 121.223 -0.349 0.000 2.362 147 L HA 0.698 5.045 4.340 0.011 0.000 0.271 147 L C -1.430 175.324 176.870 -0.194 0.000 1.002 147 L CA -0.786 53.829 54.840 -0.376 0.000 0.818 147 L CB 2.066 43.689 42.059 -0.727 0.000 1.298 147 L HN 0.765 nan 8.230 nan 0.000 0.420 148 Y N 1.057 121.246 120.300 -0.186 0.000 2.558 148 Y HA 0.700 5.256 4.550 0.011 0.000 0.333 148 Y C -3.125 172.725 175.900 -0.082 0.000 1.125 148 Y CA -3.092 54.952 58.100 -0.094 0.000 1.039 148 Y CB 0.788 39.201 38.460 -0.079 0.000 1.331 148 Y HN 0.251 nan 8.280 nan 0.000 0.456 149 P HA 0.542 nan 4.420 nan 0.000 0.275 149 P C -1.045 176.264 177.300 0.014 0.000 1.227 149 P CA 0.037 63.107 63.100 -0.050 0.000 0.781 149 P CB 1.286 32.997 31.700 0.019 0.000 0.906 150 A N 1.964 124.753 122.820 -0.053 0.000 2.491 150 A HA 0.482 4.808 4.320 0.011 0.000 0.293 150 A C -0.513 177.065 177.584 -0.010 0.000 1.047 150 A CA -0.402 51.641 52.037 0.010 0.000 0.735 150 A CB 0.477 19.495 19.000 0.031 0.000 1.281 150 A HN 0.483 nan 8.150 nan 0.000 0.398 151 D N 1.523 121.932 120.400 0.015 0.000 2.704 151 D HA -0.067 4.580 4.640 0.011 0.000 0.232 151 D C 1.403 177.710 176.300 0.013 0.000 1.183 151 D CA 3.053 57.061 54.000 0.013 0.000 0.647 151 D CB -0.900 39.907 40.800 0.012 0.000 1.013 151 D HN 2.326 nan 8.370 nan 0.000 0.415 152 G N -1.795 107.016 108.800 0.019 0.000 2.184 152 G HA2 -0.143 3.823 3.960 0.011 0.000 0.264 152 G HA3 -0.143 3.823 3.960 0.011 0.000 0.264 152 G C 0.740 175.677 174.900 0.063 0.000 0.975 152 G CA 0.631 45.754 45.100 0.038 0.000 0.642 152 G HN 1.115 nan 8.290 nan 0.000 0.536 153 G N -1.360 107.446 108.800 0.010 0.000 3.251 153 G HA2 0.778 4.744 3.960 0.011 0.000 0.248 153 G HA3 0.778 4.744 3.960 0.011 0.000 0.248 153 G C -1.307 173.438 174.900 -0.258 0.000 1.320 153 G CA -0.390 44.691 45.100 -0.032 0.000 0.982 153 G HN 0.976 nan 8.290 nan 0.000 0.575 154 L N 0.141 121.082 121.223 -0.470 0.000 2.385 154 L HA 0.590 4.937 4.340 0.011 0.000 0.273 154 L C -0.839 175.822 176.870 -0.347 0.000 0.990 154 L CA -0.682 53.813 54.840 -0.575 0.000 0.821 154 L CB 2.030 43.400 42.059 -1.147 0.000 1.279 154 L HN 0.355 nan 8.230 nan 0.000 0.412 155 E N 2.841 122.720 120.200 -0.536 0.000 2.204 155 E HA 0.685 5.041 4.350 0.011 0.000 0.276 155 E C -0.484 175.843 176.600 -0.454 0.000 0.974 155 E CA -0.499 55.554 56.400 -0.579 0.000 0.815 155 E CB 1.958 31.067 29.700 -0.985 0.000 1.119 155 E HN 0.783 nan 8.360 nan 0.000 0.393 156 G N 2.030 110.744 108.800 -0.144 0.000 2.542 156 G HA2 0.610 4.577 3.960 0.011 0.000 0.311 156 G HA3 0.610 4.577 3.960 0.011 0.000 0.311 156 G C -0.614 174.319 174.900 0.055 0.000 1.298 156 G CA -0.597 44.522 45.100 0.031 0.000 0.973 156 G HN 0.122 nan 8.290 nan 0.000 0.487 157 R N 0.069 120.637 120.500 0.113 0.000 2.574 157 R HA 0.810 5.157 4.340 0.011 0.000 0.288 157 R C -0.836 175.524 176.300 0.100 0.000 1.004 157 R CA -0.725 55.447 56.100 0.120 0.000 0.895 157 R CB 1.883 32.274 30.300 0.151 0.000 1.191 157 R HN 0.885 nan 8.270 nan 0.000 0.444 158 A N 1.880 124.738 122.820 0.064 0.000 2.594 158 A HA 0.628 4.955 4.320 0.011 0.000 0.295 158 A C -1.578 175.939 177.584 -0.111 0.000 1.071 158 A CA -0.786 51.234 52.037 -0.028 0.000 0.685 158 A CB 1.835 20.764 19.000 -0.117 0.000 1.285 158 A HN 0.565 nan 8.150 nan 0.000 0.405 159 D N 0.275 120.602 120.400 -0.121 0.000 2.375 159 D HA 0.651 5.298 4.640 0.011 0.000 0.247 159 D C -1.012 175.161 176.300 -0.212 0.000 1.061 159 D CA 0.042 53.952 54.000 -0.150 0.000 0.834 159 D CB 1.609 42.371 40.800 -0.063 0.000 1.247 159 D HN 0.295 nan 8.370 nan 0.000 0.489 160 L N 1.515 122.564 121.223 -0.289 0.000 2.354 160 L HA 0.797 5.144 4.340 0.011 0.000 0.269 160 L C -0.464 176.447 176.870 0.069 0.000 1.005 160 L CA -0.910 53.784 54.840 -0.244 0.000 0.819 160 L CB 1.990 43.623 42.059 -0.709 0.000 1.311 160 L HN 0.459 nan 8.230 nan 0.000 0.423 161 A N 2.533 125.471 122.820 0.198 0.000 2.273 161 A HA 0.696 5.023 4.320 0.011 0.000 0.315 161 A C -1.171 176.622 177.584 0.348 0.000 1.256 161 A CA -0.451 51.723 52.037 0.228 0.000 0.851 161 A CB 0.727 19.749 19.000 0.038 0.000 1.172 161 A HN 0.566 nan 8.150 nan 0.000 0.508 162 L N 2.872 124.188 121.223 0.155 0.000 2.260 162 L HA 0.375 4.722 4.340 0.011 0.000 0.289 162 L C 0.174 176.987 176.870 -0.093 0.000 1.057 162 L CA -0.008 54.664 54.840 -0.280 0.000 0.811 162 L CB 0.543 42.244 42.059 -0.597 0.000 1.184 162 L HN 0.650 nan 8.230 nan 0.000 0.429 163 K N 5.686 126.012 120.400 -0.123 0.000 2.326 163 K HA 0.414 4.740 4.320 0.011 0.000 0.275 163 K C -0.952 175.515 176.600 -0.221 0.000 1.018 163 K CA -0.121 56.034 56.287 -0.219 0.000 0.962 163 K CB 0.659 33.073 32.500 -0.143 0.000 0.953 163 K HN 0.567 nan 8.250 nan 0.000 0.475 164 L N 1.822 122.898 121.223 -0.244 0.000 2.333 164 L HA 0.352 4.699 4.340 0.011 0.000 0.269 164 L C -0.200 176.592 176.870 -0.129 0.000 1.010 164 L CA -1.489 53.258 54.840 -0.154 0.000 0.818 164 L CB 1.827 43.816 42.059 -0.118 0.000 1.306 164 L HN 0.270 nan 8.230 nan 0.000 0.430 165 V N 2.097 121.957 119.914 -0.090 0.000 2.509 165 V HA 0.169 4.296 4.120 0.011 0.000 0.297 165 V C 1.145 177.201 176.094 -0.064 0.000 1.014 165 V CA 1.877 64.135 62.300 -0.069 0.000 1.127 165 V CB 0.190 31.982 31.823 -0.051 0.000 0.925 165 V HN 1.143 nan 8.190 nan 0.000 0.480 166 G N 3.436 112.200 108.800 -0.060 0.000 2.231 166 G HA2 0.082 4.049 3.960 0.011 0.000 0.206 166 G HA3 0.082 4.049 3.960 0.011 0.000 0.206 166 G C 1.023 175.888 174.900 -0.059 0.000 0.996 166 G CA 0.239 45.309 45.100 -0.049 0.000 0.645 166 G HN 2.118 nan 8.290 nan 0.000 0.498 167 G N -0.956 107.786 108.800 -0.097 0.000 2.195 167 G HA2 0.239 4.206 3.960 0.011 0.000 0.224 167 G HA3 0.239 4.206 3.960 0.011 0.000 0.224 167 G C 1.471 176.264 174.900 -0.178 0.000 0.990 167 G CA 1.017 46.048 45.100 -0.116 0.000 0.639 167 G HN 2.023 nan 8.290 nan 0.000 0.514 168 G N -0.885 107.817 108.800 -0.164 0.000 2.508 168 G HA2 0.615 4.582 3.960 0.011 0.000 0.278 168 G HA3 0.615 4.582 3.960 0.011 0.000 0.278 168 G C -0.513 174.160 174.900 -0.378 0.000 1.389 168 G CA -0.205 44.813 45.100 -0.136 0.000 1.050 168 G HN 0.578 nan 8.290 nan 0.000 0.522 169 H N -2.253 116.822 119.070 0.007 0.000 2.895 169 H HA 0.540 5.103 4.556 0.011 0.000 0.373 169 H C -1.142 174.201 175.328 0.025 0.000 1.174 169 H CA -0.645 55.409 56.048 0.010 0.000 1.144 169 H CB 2.256 32.031 29.762 0.022 0.000 1.793 169 H HN 0.443 nan 8.280 nan 0.000 0.551 170 L N 2.490 123.807 121.223 0.157 0.000 2.333 170 L HA 0.510 4.857 4.340 0.011 0.000 0.280 170 L C -1.497 175.482 176.870 0.181 0.000 1.004 170 L CA -0.591 54.342 54.840 0.156 0.000 0.820 170 L CB 0.650 42.807 42.059 0.163 0.000 1.247 170 L HN 0.464 nan 8.230 nan 0.000 0.416 171 I N 4.690 125.345 120.570 0.142 0.000 2.428 171 I HA 0.518 4.695 4.170 0.011 0.000 0.296 171 I C 0.053 176.188 176.117 0.029 0.000 0.985 171 I CA -0.525 60.830 61.300 0.090 0.000 1.260 171 I CB 1.191 39.218 38.000 0.046 0.000 1.389 171 I HN 0.867 nan 8.210 nan 0.000 0.484 172 C N 4.688 123.948 119.300 -0.066 0.000 2.802 172 C HA 0.688 5.155 4.460 0.011 0.000 0.307 172 C C -0.511 174.397 174.990 -0.137 0.000 1.222 172 C CA -0.931 57.950 59.018 -0.227 0.000 1.580 172 C CB 1.721 29.018 27.740 -0.738 0.000 2.119 172 C HN 0.841 nan 8.230 nan 0.000 0.479 173 N N 0.757 119.421 118.700 -0.060 0.000 2.399 173 N HA 0.561 5.307 4.740 0.011 0.000 0.295 173 N C -1.942 173.672 175.510 0.173 0.000 1.048 173 N CA -0.195 52.862 53.050 0.012 0.000 0.886 173 N CB 1.221 39.713 38.487 0.008 0.000 1.185 173 N HN 0.655 nan 8.380 nan 0.000 0.487 174 F N 1.884 121.742 119.950 -0.154 0.000 2.458 174 F HA 0.453 4.986 4.527 0.010 0.000 0.336 174 F C 0.190 175.925 175.800 -0.109 0.000 1.114 174 F CA -0.742 57.162 58.000 -0.160 0.000 0.987 174 F CB 1.414 40.287 39.000 -0.212 0.000 1.130 174 F HN 0.265 nan 8.300 nan 0.000 0.458 175 K N 2.640 123.041 120.400 0.002 0.000 2.413 175 K HA 0.640 4.967 4.320 0.011 0.000 0.257 175 K C -0.948 175.573 176.600 -0.132 0.000 0.946 175 K CA -0.644 55.624 56.287 -0.032 0.000 0.823 175 K CB 2.177 34.665 32.500 -0.021 0.000 1.109 175 K HN 0.512 nan 8.250 nan 0.000 0.427 176 T N 1.123 115.567 114.554 -0.182 0.000 2.893 176 T HA 0.383 4.740 4.350 0.011 0.000 0.293 176 T C -0.642 173.804 174.700 -0.424 0.000 1.027 176 T CA -0.659 61.219 62.100 -0.369 0.000 0.988 176 T CB 1.845 70.344 68.868 -0.616 0.000 1.043 176 T HN 0.342 nan 8.240 nan 0.000 0.461 177 T N 2.868 117.181 114.554 -0.402 0.000 2.809 177 T HA 0.529 4.885 4.350 0.011 0.000 0.284 177 T C -1.192 173.327 174.700 -0.301 0.000 0.992 177 T CA -0.512 61.405 62.100 -0.305 0.000 0.957 177 T CB 0.288 69.076 68.868 -0.133 0.000 0.942 177 T HN 0.416 nan 8.240 nan 0.000 0.439 178 Y N 2.262 122.540 120.300 -0.037 0.000 2.341 178 Y HA 0.627 5.185 4.550 0.012 0.000 0.337 178 Y C 0.916 176.884 175.900 0.113 0.000 1.014 178 Y CA -1.161 56.998 58.100 0.099 0.000 1.111 178 Y CB 1.263 39.709 38.460 -0.024 0.000 1.194 178 Y HN 0.281 nan 8.280 nan 0.000 0.462 179 R N 1.294 122.066 120.500 0.453 0.000 2.628 179 R HA 0.484 4.831 4.340 0.011 0.000 0.288 179 R C -0.857 175.673 176.300 0.383 0.000 0.980 179 R CA -0.951 55.381 56.100 0.387 0.000 0.891 179 R CB 2.356 32.776 30.300 0.200 0.000 1.188 179 R HN 0.625 nan 8.270 nan 0.000 0.450 180 S N 0.888 116.728 115.700 0.233 0.000 2.584 180 S HA 0.133 4.610 4.470 0.011 0.000 0.273 180 S C 0.635 175.237 174.600 0.004 0.000 1.311 180 S CA -0.376 57.800 58.200 -0.040 0.000 1.034 180 S CB 0.682 63.695 63.200 -0.311 0.000 0.939 180 S HN 0.548 nan 8.310 nan 0.000 0.513 181 K N 1.864 122.247 120.400 -0.029 0.000 2.417 181 K HA 0.131 4.458 4.320 0.011 0.000 0.196 181 K C 0.308 176.877 176.600 -0.053 0.000 1.023 181 K CA 0.043 56.311 56.287 -0.031 0.000 1.122 181 K CB 0.233 32.709 32.500 -0.040 0.000 0.850 181 K HN 0.421 nan 8.250 nan 0.000 0.521 182 K N 2.164 122.514 120.400 -0.083 0.000 2.130 182 K HA 0.228 4.554 4.320 0.011 0.000 0.268 182 K C -2.671 173.893 176.600 -0.060 0.000 0.983 182 K CA -2.245 53.996 56.287 -0.076 0.000 0.893 182 K CB 0.960 33.396 32.500 -0.106 0.000 1.066 182 K HN -0.290 nan 8.250 nan 0.000 0.450 183 P HA -0.066 nan 4.420 nan 0.000 0.264 183 P C -0.254 177.027 177.300 -0.032 0.000 1.183 183 P CA 0.212 63.296 63.100 -0.027 0.000 0.763 183 P CB 0.861 32.550 31.700 -0.019 0.000 0.807 184 A N 4.554 127.363 122.820 -0.020 0.000 2.032 184 A HA -0.260 4.066 4.320 0.011 0.000 0.221 184 A C 1.811 179.384 177.584 -0.018 0.000 1.165 184 A CA 1.584 53.612 52.037 -0.016 0.000 0.645 184 A CB -0.896 18.107 19.000 0.003 0.000 0.807 184 A HN 0.549 nan 8.150 nan 0.000 0.453 185 K N 0.066 120.457 120.400 -0.015 0.000 2.160 185 K HA -0.148 4.179 4.320 0.011 0.000 0.206 185 K C 0.288 176.877 176.600 -0.019 0.000 1.047 185 K CA 1.424 57.703 56.287 -0.013 0.000 0.930 185 K CB -0.177 32.316 32.500 -0.010 0.000 0.720 185 K HN 0.495 nan 8.250 nan 0.000 0.450 186 N N 0.455 119.137 118.700 -0.029 0.000 2.273 186 N HA 0.134 4.881 4.740 0.011 0.000 0.231 186 N C -0.736 174.741 175.510 -0.055 0.000 1.134 186 N CA 0.228 53.257 53.050 -0.035 0.000 0.856 186 N CB 0.606 39.073 38.487 -0.033 0.000 1.068 186 N HN 0.062 nan 8.380 nan 0.000 0.510 187 L N 0.487 121.677 121.223 -0.056 0.000 2.409 187 L HA 0.376 4.723 4.340 0.011 0.000 0.272 187 L C 0.073 176.918 176.870 -0.042 0.000 0.980 187 L CA -0.658 54.134 54.840 -0.079 0.000 0.826 187 L CB 2.688 44.676 42.059 -0.118 0.000 1.268 187 L HN -0.179 nan 8.230 nan 0.000 0.407 188 K N 4.438 124.812 120.400 -0.043 0.000 2.264 188 K HA 0.420 4.747 4.320 0.011 0.000 0.277 188 K C -0.532 176.065 176.600 -0.006 0.000 1.067 188 K CA -0.703 55.572 56.287 -0.020 0.000 0.900 188 K CB 0.788 33.275 32.500 -0.022 0.000 1.124 188 K HN 0.484 nan 8.250 nan 0.000 0.469 189 M N 4.708 124.319 119.600 0.019 0.000 2.243 189 M HA 0.242 4.728 4.480 0.011 0.000 0.341 189 M C -2.033 174.279 176.300 0.020 0.000 1.130 189 M CA -2.218 53.107 55.300 0.041 0.000 1.162 189 M CB -0.037 32.590 32.600 0.046 0.000 1.497 189 M HN 0.444 nan 8.290 nan 0.000 0.456 190 P HA 0.424 nan 4.420 nan 0.000 0.281 190 P C 0.135 177.489 177.300 0.090 0.000 1.264 190 P CA -0.436 62.665 63.100 0.001 0.000 0.824 190 P CB 0.636 32.270 31.700 -0.110 0.000 1.092 191 G N -0.303 108.579 108.800 0.138 0.000 2.531 191 G HA2 0.360 4.327 3.960 0.011 0.000 0.253 191 G HA3 0.360 4.327 3.960 0.011 0.000 0.253 191 G C -0.594 174.466 174.900 0.267 0.000 1.439 191 G CA -0.584 44.616 45.100 0.167 0.000 1.056 191 G HN 0.380 nan 8.290 nan 0.000 0.555 192 V N 0.697 120.735 119.914 0.207 0.000 2.637 192 V HA 0.433 4.559 4.120 0.011 0.000 0.296 192 V C -0.060 176.156 176.094 0.205 0.000 1.046 192 V CA 0.377 62.761 62.300 0.140 0.000 1.066 192 V CB -0.475 31.365 31.823 0.029 0.000 0.968 192 V HN 0.734 nan 8.190 nan 0.000 0.483 193 Y N 3.413 123.539 120.300 -0.289 0.000 2.853 193 Y HA 0.787 5.343 4.550 0.011 0.000 0.326 193 Y C -1.798 173.655 175.900 -0.746 0.000 1.384 193 Y CA -2.297 55.580 58.100 -0.371 0.000 1.077 193 Y CB 1.244 39.615 38.460 -0.149 0.000 1.395 193 Y HN 0.415 nan 8.280 nan 0.000 0.451 194 Y N -0.296 119.983 120.300 -0.034 0.000 2.524 194 Y HA 0.729 5.285 4.550 0.010 0.000 0.347 194 Y C -1.105 174.710 175.900 -0.141 0.000 1.005 194 Y CA -1.520 56.504 58.100 -0.127 0.000 1.025 194 Y CB 2.478 40.917 38.460 -0.035 0.000 1.275 194 Y HN 0.517 nan 8.280 nan 0.000 0.460 195 V N 2.446 122.323 119.914 -0.061 0.000 2.531 195 V HA 0.350 4.476 4.120 0.011 0.000 0.301 195 V C -1.065 174.814 176.094 -0.357 0.000 1.034 195 V CA -0.890 61.250 62.300 -0.267 0.000 0.865 195 V CB 1.739 33.307 31.823 -0.424 0.000 0.995 195 V HN 0.690 nan 8.190 nan 0.000 0.424 196 D N 3.387 123.550 120.400 -0.395 0.000 2.177 196 D HA 0.538 5.185 4.640 0.011 0.000 0.247 196 D C -1.018 174.956 176.300 -0.544 0.000 1.063 196 D CA 0.153 53.951 54.000 -0.337 0.000 0.867 196 D CB 1.627 42.315 40.800 -0.187 0.000 1.168 196 D HN 0.419 nan 8.370 nan 0.000 0.445 197 Y N 0.284 120.343 120.300 -0.402 0.000 2.462 197 Y HA 0.437 4.994 4.550 0.011 0.000 0.346 197 Y C 0.454 176.124 175.900 -0.384 0.000 0.976 197 Y CA -1.014 56.815 58.100 -0.452 0.000 1.044 197 Y CB 2.206 40.240 38.460 -0.709 0.000 1.230 197 Y HN 0.067 nan 8.280 nan 0.000 0.455 198 R N 3.617 124.093 120.500 -0.040 0.000 2.422 198 R HA 0.514 4.861 4.340 0.011 0.000 0.307 198 R C -2.099 174.243 176.300 0.071 0.000 1.004 198 R CA -0.592 55.521 56.100 0.021 0.000 0.882 198 R CB 0.854 31.176 30.300 0.037 0.000 1.164 198 R HN 0.865 nan 8.270 nan 0.000 0.489 199 L N 4.088 125.384 121.223 0.121 0.000 2.287 199 L HA 0.494 4.841 4.340 0.011 0.000 0.287 199 L C -0.963 176.026 176.870 0.198 0.000 1.022 199 L CA -0.246 54.679 54.840 0.141 0.000 0.814 199 L CB 1.253 43.394 42.059 0.138 0.000 1.217 199 L HN 0.669 nan 8.230 nan 0.000 0.420 200 E N 3.761 124.066 120.200 0.174 0.000 2.272 200 E HA 0.332 4.688 4.350 0.011 0.000 0.269 200 E C -1.304 175.377 176.600 0.135 0.000 0.877 200 E CA -1.033 55.464 56.400 0.162 0.000 0.755 200 E CB 2.414 32.199 29.700 0.143 0.000 1.192 200 E HN 0.419 nan 8.360 nan 0.000 0.422 201 R N 3.412 123.977 120.500 0.108 0.000 2.267 201 R HA 0.149 4.496 4.340 0.011 0.000 0.319 201 R C 0.273 176.588 176.300 0.026 0.000 1.067 201 R CA 0.069 56.201 56.100 0.053 0.000 0.936 201 R CB 0.240 30.563 30.300 0.039 0.000 1.006 201 R HN 0.547 nan 8.270 nan 0.000 0.452 202 I N 2.526 123.099 120.570 0.006 0.000 3.081 202 I HA 0.190 4.367 4.170 0.011 0.000 0.274 202 I C 0.524 176.635 176.117 -0.010 0.000 1.178 202 I CA 0.772 62.072 61.300 -0.001 0.000 1.460 202 I CB -0.804 37.197 38.000 0.001 0.000 1.137 202 I HN 0.624 nan 8.210 nan 0.000 0.443 203 K N 1.438 121.822 120.400 -0.027 0.000 2.568 203 K HA 0.368 4.695 4.320 0.011 0.000 0.273 203 K C -1.559 175.010 176.600 -0.053 0.000 0.951 203 K CA -0.417 55.866 56.287 -0.007 0.000 0.854 203 K CB 2.547 35.084 32.500 0.063 0.000 1.424 203 K HN 0.033 nan 8.250 nan 0.000 0.427 204 E N 1.186 121.371 120.200 -0.025 0.000 2.356 204 E HA 0.763 5.120 4.350 0.011 0.000 0.275 204 E C -1.881 174.739 176.600 0.032 0.000 0.904 204 E CA -0.960 55.408 56.400 -0.054 0.000 0.757 204 E CB 2.101 31.723 29.700 -0.131 0.000 1.232 204 E HN 0.629 nan 8.360 nan 0.000 0.442 205 A N 1.986 124.853 122.820 0.079 0.000 2.498 205 A HA 0.689 5.015 4.320 0.011 0.000 0.298 205 A C -1.005 176.582 177.584 0.005 0.000 1.075 205 A CA -0.510 51.548 52.037 0.035 0.000 0.714 205 A CB 0.776 19.781 19.000 0.009 0.000 1.299 205 A HN 0.723 nan 8.150 nan 0.000 0.407 206 D N 1.401 121.789 120.400 -0.020 0.000 2.697 206 D HA -0.111 4.535 4.640 0.011 0.000 0.238 206 D C -0.398 175.879 176.300 -0.038 0.000 1.152 206 D CA 1.640 55.625 54.000 -0.025 0.000 0.666 206 D CB -0.740 40.051 40.800 -0.016 0.000 1.037 206 D HN 0.717 nan 8.370 nan 0.000 0.423 207 K N -0.272 120.098 120.400 -0.050 0.000 3.244 207 K HA -0.243 4.083 4.320 0.011 0.000 0.270 207 K C 0.474 177.019 176.600 -0.092 0.000 1.016 207 K CA 1.269 57.516 56.287 -0.067 0.000 0.754 207 K CB -1.818 30.645 32.500 -0.063 0.000 1.326 207 K HN 0.776 nan 8.250 nan 0.000 0.465 208 E N -2.591 117.539 120.200 -0.117 0.000 2.971 208 E HA -0.273 4.084 4.350 0.011 0.000 0.278 208 E C 0.733 177.210 176.600 -0.205 0.000 1.009 208 E CA 1.314 57.586 56.400 -0.214 0.000 0.862 208 E CB -1.686 27.906 29.700 -0.180 0.000 1.436 208 E HN 0.757 nan 8.360 nan 0.000 0.434 209 T N -2.686 111.809 114.554 -0.099 0.000 3.081 209 T HA 0.005 4.361 4.350 0.011 0.000 0.255 209 T C 0.278 174.970 174.700 -0.014 0.000 1.113 209 T CA 0.459 62.536 62.100 -0.038 0.000 1.082 209 T CB 0.030 68.903 68.868 0.008 0.000 0.939 209 T HN 0.345 nan 8.240 nan 0.000 0.506 210 Y N 0.829 121.018 120.300 -0.185 0.000 2.391 210 Y HA 0.601 5.157 4.550 0.010 0.000 0.341 210 Y C -1.661 174.053 175.900 -0.309 0.000 0.965 210 Y CA -1.337 56.643 58.100 -0.200 0.000 1.067 210 Y CB 1.940 40.322 38.460 -0.130 0.000 1.199 210 Y HN -0.080 nan 8.280 nan 0.000 0.450 211 V N 6.114 125.418 119.914 -1.017 0.000 2.668 211 V HA 0.278 4.404 4.120 0.011 0.000 0.304 211 V C -0.999 174.591 176.094 -0.840 0.000 1.071 211 V CA -0.990 60.790 62.300 -0.868 0.000 0.894 211 V CB 1.863 33.021 31.823 -1.108 0.000 1.008 211 V HN 0.794 nan 8.190 nan 0.000 0.425 212 E N 3.743 123.628 120.200 -0.525 0.000 2.156 212 E HA 0.556 4.912 4.350 0.011 0.000 0.279 212 E C -0.932 175.571 176.600 -0.162 0.000 0.965 212 E CA -0.440 55.778 56.400 -0.304 0.000 0.789 212 E CB 1.389 31.018 29.700 -0.119 0.000 1.098 212 E HN 0.693 nan 8.360 nan 0.000 0.397 213 Q N 2.225 121.958 119.800 -0.111 0.000 2.377 213 Q HA 0.330 4.677 4.340 0.011 0.000 0.271 213 Q C -1.473 174.562 176.000 0.058 0.000 1.077 213 Q CA -0.942 54.855 55.803 -0.010 0.000 0.820 213 Q CB 2.223 30.959 28.738 -0.002 0.000 1.347 213 Q HN 0.545 nan 8.270 nan 0.000 0.444 214 H N 0.539 119.605 119.070 -0.007 0.000 2.600 214 H HA 0.433 4.994 4.556 0.008 0.000 0.357 214 H C -1.654 173.682 175.328 0.013 0.000 1.106 214 H CA -0.418 55.624 56.048 -0.009 0.000 1.193 214 H CB 1.628 31.386 29.762 -0.007 0.000 1.594 214 H HN 0.578 nan 8.280 nan 0.000 0.526 215 E N 3.952 123.825 120.200 -0.545 0.000 2.293 215 E HA 0.516 4.873 4.350 0.011 0.000 0.270 215 E C -1.723 174.650 176.600 -0.379 0.000 0.879 215 E CA -1.105 55.111 56.400 -0.306 0.000 0.756 215 E CB 2.462 32.083 29.700 -0.131 0.000 1.208 215 E HN 0.369 nan 8.360 nan 0.000 0.428 216 V N 2.510 122.342 119.914 -0.137 0.000 2.604 216 V HA 0.919 5.045 4.120 0.011 0.000 0.305 216 V C -1.506 174.536 176.094 -0.086 0.000 1.043 216 V CA -0.138 62.116 62.300 -0.077 0.000 0.888 216 V CB 1.410 33.243 31.823 0.016 0.000 0.995 216 V HN 0.780 nan 8.190 nan 0.000 0.429 217 A N 5.576 128.321 122.820 -0.125 0.000 2.427 217 A HA 0.867 5.193 4.320 0.011 0.000 0.298 217 A C -1.570 175.860 177.584 -0.256 0.000 1.036 217 A CA -0.502 51.360 52.037 -0.291 0.000 0.701 217 A CB 2.115 20.888 19.000 -0.378 0.000 1.250 217 A HN 1.128 nan 8.150 nan 0.000 0.412 218 V N 1.475 121.204 119.914 -0.309 0.000 2.638 218 V HA 0.716 4.843 4.120 0.011 0.000 0.306 218 V C 0.482 176.416 176.094 -0.266 0.000 1.052 218 V CA -0.379 61.786 62.300 -0.224 0.000 0.885 218 V CB 1.630 33.372 31.823 -0.136 0.000 0.999 218 V HN 1.377 nan 8.190 nan 0.000 0.424 219 A N 5.692 128.336 122.820 -0.294 0.000 2.327 219 A HA 0.926 5.253 4.320 0.011 0.000 0.283 219 A C 0.089 177.577 177.584 -0.159 0.000 1.127 219 A CA -0.425 51.459 52.037 -0.255 0.000 0.810 219 A CB 0.574 19.247 19.000 -0.545 0.000 1.066 219 A HN 1.033 nan 8.150 nan 0.000 0.492 220 R N 1.005 121.474 120.500 -0.052 0.000 2.734 220 R HA 0.608 4.954 4.340 0.011 0.000 0.271 220 R C -1.531 174.785 176.300 0.025 0.000 1.021 220 R CA -0.826 55.240 56.100 -0.057 0.000 0.893 220 R CB 0.764 31.067 30.300 0.005 0.000 1.244 220 R HN 0.558 nan 8.270 nan 0.000 0.464 221 Y N -0.232 120.194 120.300 0.210 0.000 2.356 221 Y HA 0.385 4.942 4.550 0.012 0.000 0.341 221 Y C 0.571 176.577 175.900 0.177 0.000 1.343 221 Y CA -0.774 57.493 58.100 0.278 0.000 1.570 221 Y CB 0.887 39.448 38.460 0.168 0.000 1.558 221 Y HN 0.492 nan 8.280 nan 0.000 0.557 222 C N 2.199 121.705 119.300 0.343 0.000 2.415 222 C HA 0.115 4.582 4.460 0.011 0.000 0.369 222 C C 0.740 175.782 174.990 0.087 0.000 1.279 222 C CA -0.879 58.178 59.018 0.064 0.000 1.886 222 C CB -1.448 26.287 27.740 -0.009 0.000 2.468 222 C HN 0.905 nan 8.230 nan 0.000 0.553 223 D N 3.883 124.307 120.400 0.040 0.000 2.347 223 D HA 0.033 4.679 4.640 0.011 0.000 0.213 223 D C 0.443 176.754 176.300 0.018 0.000 0.985 223 D CA 0.112 54.136 54.000 0.041 0.000 0.879 223 D CB -0.323 40.494 40.800 0.028 0.000 0.919 223 D HN 0.572 nan 8.370 nan 0.000 0.526 224 L N 1.920 123.144 121.223 0.001 0.000 2.543 224 L HA 0.140 4.486 4.340 0.011 0.000 0.285 224 L C -1.483 175.388 176.870 0.002 0.000 1.236 224 L CA -1.398 53.439 54.840 -0.005 0.000 0.871 224 L CB -0.386 41.663 42.059 -0.015 0.000 1.121 224 L HN 0.025 nan 8.230 nan 0.000 0.501 225 P HA 0.050 nan 4.420 nan 0.000 0.270 225 P C -0.767 176.532 177.300 -0.001 0.000 1.223 225 P CA -0.370 62.730 63.100 -0.000 0.000 0.785 225 P CB 1.161 32.861 31.700 -0.001 0.000 0.923 226 S N 0.239 115.938 115.700 -0.003 0.000 2.482 226 S HA 0.256 4.733 4.470 0.011 0.000 0.303 226 S C 0.837 175.434 174.600 -0.004 0.000 1.091 226 S CA -0.766 57.432 58.200 -0.003 0.000 1.057 226 S CB 1.033 64.229 63.200 -0.006 0.000 1.031 226 S HN 0.340 nan 8.310 nan 0.000 0.485 227 K N 2.620 123.018 120.400 -0.004 0.000 2.243 227 K HA 0.207 4.534 4.320 0.011 0.000 0.201 227 K C 0.385 176.982 176.600 -0.005 0.000 1.051 227 K CA 0.578 56.863 56.287 -0.004 0.000 0.970 227 K CB -0.044 32.454 32.500 -0.003 0.000 0.755 227 K HN 0.591 nan 8.250 nan 0.000 0.465 228 L N 0.000 121.220 121.223 -0.005 0.000 2.949 228 L HA 0.000 4.347 4.340 0.011 0.000 0.249 228 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 228 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502