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 1mnh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKVGNRVLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG DATA SEQUENCE FQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.877 174.900 -0.039 0.000 0.946 1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 2 L N 2.783 123.964 121.223 -0.070 0.000 2.322 2 L HA 0.671 5.011 4.340 -0.001 0.000 0.279 2 L C 1.013 177.828 176.870 -0.091 0.000 1.036 2 L CA -0.548 54.129 54.840 -0.273 0.000 0.807 2 L CB 1.881 43.394 42.059 -0.910 0.000 1.226 2 L HN 0.281 nan 8.230 nan 0.000 0.433 3 S N -0.065 115.578 115.700 -0.094 0.000 2.634 3 S HA 0.193 4.663 4.470 -0.001 0.000 0.261 3 S C 0.598 175.273 174.600 0.124 0.000 1.271 3 S CA -0.629 57.592 58.200 0.035 0.000 0.985 3 S CB 0.711 63.916 63.200 0.008 0.000 0.968 3 S HN 0.612 nan 8.310 nan 0.000 0.568 4 D N 1.346 121.859 120.400 0.188 0.000 2.123 4 D HA -0.037 4.602 4.640 -0.001 0.000 0.196 4 D C 2.129 178.535 176.300 0.178 0.000 0.992 4 D CA 1.736 55.879 54.000 0.239 0.000 0.833 4 D CB -1.142 39.750 40.800 0.152 0.000 0.954 4 D HN 0.765 nan 8.370 nan 0.000 0.455 5 G N 0.886 109.740 108.800 0.090 0.000 2.446 5 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.217 5 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.217 5 G C 1.554 176.471 174.900 0.029 0.000 1.168 5 G CA 0.791 45.922 45.100 0.052 0.000 0.771 5 G HN 0.316 nan 8.290 nan 0.000 0.551 6 E N -0.457 119.720 120.200 -0.038 0.000 2.072 6 E HA -0.112 4.238 4.350 -0.001 0.000 0.191 6 E C 2.229 178.747 176.600 -0.138 0.000 0.985 6 E CA 0.677 56.989 56.400 -0.145 0.000 0.801 6 E CB -0.212 29.312 29.700 -0.293 0.000 0.750 6 E HN 0.714 nan 8.360 nan 0.000 0.452 7 W N 1.438 122.756 121.300 0.030 0.000 2.338 7 W HA -0.212 4.447 4.660 -0.001 0.000 0.304 7 W C 2.610 179.153 176.519 0.040 0.000 1.212 7 W CA 0.323 57.686 57.345 0.030 0.000 1.264 7 W CB -0.040 29.434 29.460 0.024 0.000 1.142 7 W HN 0.067 nan 8.180 nan 0.000 0.512 8 Q N 0.344 120.302 119.800 0.264 0.000 2.030 8 Q HA -0.197 4.143 4.340 -0.001 0.000 0.204 8 Q C 2.203 178.288 176.000 0.142 0.000 0.986 8 Q CA 1.650 57.555 55.803 0.170 0.000 0.843 8 Q CB -1.238 27.570 28.738 0.116 0.000 0.904 8 Q HN 0.446 nan 8.270 nan 0.000 0.420 9 L N -0.211 121.077 121.223 0.108 0.000 2.131 9 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 9 L C 2.414 179.379 176.870 0.160 0.000 1.092 9 L CA 0.551 55.455 54.840 0.108 0.000 0.759 9 L CB -0.502 41.592 42.059 0.060 0.000 0.903 9 L HN 0.012 nan 8.230 nan 0.000 0.435 10 V N 0.007 120.021 119.914 0.167 0.000 2.323 10 V HA -0.234 3.885 4.120 -0.001 0.000 0.244 10 V C 2.307 178.557 176.094 0.260 0.000 1.041 10 V CA 1.506 63.938 62.300 0.220 0.000 1.025 10 V CB -0.308 31.637 31.823 0.203 0.000 0.656 10 V HN 0.347 nan 8.190 nan 0.000 0.451 11 L N 0.189 121.558 121.223 0.245 0.000 2.201 11 L HA -0.109 4.231 4.340 -0.001 0.000 0.212 11 L C 2.348 179.326 176.870 0.179 0.000 1.105 11 L CA 1.048 56.018 54.840 0.216 0.000 0.775 11 L CB -0.751 41.409 42.059 0.169 0.000 0.913 11 L HN 0.373 nan 8.230 nan 0.000 0.440 12 N N -0.014 118.774 118.700 0.147 0.000 2.058 12 N HA -0.178 4.562 4.740 -0.001 0.000 0.191 12 N C 1.786 177.335 175.510 0.064 0.000 1.037 12 N CA 1.189 54.297 53.050 0.097 0.000 0.848 12 N CB -0.649 37.894 38.487 0.094 0.000 1.021 12 N HN 0.081 nan 8.380 nan 0.000 0.422 13 V N 0.219 120.195 119.914 0.103 0.000 2.667 13 V HA -0.087 4.033 4.120 -0.001 0.000 0.252 13 V C 1.752 177.779 176.094 -0.112 0.000 1.065 13 V CA 0.982 63.280 62.300 -0.003 0.000 1.083 13 V CB -0.369 31.491 31.823 0.062 0.000 0.692 13 V HN 0.467 nan 8.190 nan 0.000 0.468 14 W N 0.883 122.119 121.300 -0.107 0.000 2.363 14 W HA -0.107 4.553 4.660 -0.000 0.000 0.296 14 W C 2.070 178.489 176.519 -0.168 0.000 1.212 14 W CA 1.445 58.709 57.345 -0.136 0.000 1.260 14 W CB -0.559 28.861 29.460 -0.067 0.000 1.131 14 W HN 0.433 nan 8.180 nan 0.000 0.530 15 G N 0.962 109.735 108.800 -0.044 0.000 2.475 15 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.220 15 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.220 15 G C 1.540 176.285 174.900 -0.259 0.000 1.125 15 G CA 0.929 45.968 45.100 -0.102 0.000 0.755 15 G HN 0.106 nan 8.290 nan 0.000 0.565 16 K N 0.332 120.484 120.400 -0.413 0.000 2.116 16 K HA 0.092 4.412 4.320 -0.001 0.000 0.203 16 K C 2.536 178.723 176.600 -0.687 0.000 1.052 16 K CA 0.493 56.433 56.287 -0.578 0.000 0.952 16 K CB -0.905 30.936 32.500 -1.098 0.000 0.729 16 K HN 0.304 nan 8.250 nan 0.000 0.446 17 V N 1.581 120.916 119.914 -0.964 0.000 2.427 17 V HA -0.173 3.947 4.120 -0.001 0.000 0.248 17 V C 2.322 177.901 176.094 -0.858 0.000 1.051 17 V CA 1.597 63.070 62.300 -1.379 0.000 1.048 17 V CB -0.434 30.293 31.823 -1.828 0.000 0.666 17 V HN 0.245 nan 8.190 nan 0.000 0.456 18 E N 0.756 120.593 120.200 -0.605 0.000 2.171 18 E HA -0.221 4.129 4.350 -0.001 0.000 0.197 18 E C 2.122 178.621 176.600 -0.168 0.000 0.997 18 E CA 1.473 57.712 56.400 -0.268 0.000 0.810 18 E CB -0.420 29.203 29.700 -0.129 0.000 0.738 18 E HN 0.578 nan 8.360 nan 0.000 0.467 19 A N -0.070 122.644 122.820 -0.177 0.000 1.969 19 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 19 A C 0.976 178.538 177.584 -0.036 0.000 1.169 19 A CA 1.569 53.557 52.037 -0.081 0.000 0.635 19 A CB 0.068 19.032 19.000 -0.059 0.000 0.810 19 A HN 0.219 nan 8.150 nan 0.000 0.445 20 D N -1.412 118.971 120.400 -0.028 0.000 2.846 20 D HA 0.335 4.975 4.640 -0.001 0.000 0.279 20 D C 0.729 177.090 176.300 0.102 0.000 1.222 20 D CA -0.210 53.834 54.000 0.073 0.000 0.769 20 D CB 0.329 41.214 40.800 0.141 0.000 1.299 20 D HN -0.099 nan 8.370 nan 0.000 0.537 21 V N 1.426 121.328 119.914 -0.019 0.000 2.287 21 V HA -0.212 3.908 4.120 -0.001 0.000 0.248 21 V C 2.628 178.746 176.094 0.041 0.000 1.053 21 V CA 2.251 64.533 62.300 -0.030 0.000 1.027 21 V CB -0.812 31.008 31.823 -0.005 0.000 0.646 21 V HN 0.543 nan 8.190 nan 0.000 0.447 22 A N 0.642 123.483 122.820 0.034 0.000 1.883 22 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 22 A C 2.425 180.011 177.584 0.003 0.000 1.186 22 A CA 2.126 54.175 52.037 0.020 0.000 0.624 22 A CB -1.317 17.690 19.000 0.010 0.000 0.822 22 A HN 0.551 nan 8.150 nan 0.000 0.444 23 G N -1.634 107.169 108.800 0.005 0.000 2.422 23 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.218 23 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.218 23 G C 1.351 176.186 174.900 -0.109 0.000 1.140 23 G CA 1.250 46.312 45.100 -0.064 0.000 0.775 23 G HN 0.683 nan 8.290 nan 0.000 0.545 24 H N 0.304 119.315 119.070 -0.098 0.000 2.321 24 H HA 0.029 4.585 4.556 -0.001 0.000 0.300 24 H C 2.852 178.117 175.328 -0.104 0.000 1.087 24 H CA 1.440 57.417 56.048 -0.118 0.000 1.319 24 H CB -0.514 29.143 29.762 -0.176 0.000 1.379 24 H HN 0.319 nan 8.280 nan 0.000 0.501 25 G N 0.231 109.057 108.800 0.043 0.000 2.476 25 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.218 25 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.218 25 G C 1.588 176.447 174.900 -0.069 0.000 1.164 25 G CA 1.120 46.221 45.100 0.002 0.000 0.768 25 G HN 0.524 nan 8.290 nan 0.000 0.560 26 Q N 0.033 119.781 119.800 -0.086 0.000 2.124 26 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 26 Q C 2.321 178.228 176.000 -0.156 0.000 0.977 26 Q CA 1.870 57.592 55.803 -0.135 0.000 0.850 26 Q CB -0.244 28.422 28.738 -0.119 0.000 0.901 26 Q HN 0.605 nan 8.270 nan 0.000 0.429 27 E N -0.496 119.620 120.200 -0.140 0.000 2.072 27 E HA -0.119 4.231 4.350 -0.001 0.000 0.190 27 E C 2.012 178.528 176.600 -0.140 0.000 0.982 27 E CA 1.155 57.467 56.400 -0.146 0.000 0.803 27 E CB 0.186 29.787 29.700 -0.166 0.000 0.755 27 E HN 0.235 nan 8.360 nan 0.000 0.453 28 V N 1.059 120.903 119.914 -0.117 0.000 2.332 28 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 28 V C 2.281 178.248 176.094 -0.213 0.000 1.055 28 V CA 1.501 63.737 62.300 -0.107 0.000 1.038 28 V CB -0.412 31.385 31.823 -0.044 0.000 0.651 28 V HN 0.340 nan 8.190 nan 0.000 0.450 29 L N -0.815 120.215 121.223 -0.321 0.000 2.017 29 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 29 L C 2.389 178.791 176.870 -0.779 0.000 1.073 29 L CA 1.765 56.193 54.840 -0.688 0.000 0.745 29 L CB -0.510 41.171 42.059 -0.630 0.000 0.894 29 L HN 0.272 nan 8.230 nan 0.000 0.432 30 I N -0.741 119.602 120.570 -0.377 0.000 2.208 30 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 30 I C 2.853 178.886 176.117 -0.140 0.000 1.097 30 I CA 1.122 62.315 61.300 -0.179 0.000 1.363 30 I CB -0.362 37.570 38.000 -0.114 0.000 1.051 30 I HN 0.236 nan 8.210 nan 0.000 0.413 31 R N 0.270 120.680 120.500 -0.149 0.000 2.091 31 R HA -0.203 4.137 4.340 -0.001 0.000 0.238 31 R C 2.306 178.565 176.300 -0.068 0.000 1.136 31 R CA 1.449 57.495 56.100 -0.091 0.000 0.959 31 R CB -0.746 29.514 30.300 -0.068 0.000 0.856 31 R HN 0.296 nan 8.270 nan 0.000 0.437 32 L N 0.252 121.397 121.223 -0.129 0.000 2.027 32 L HA -0.114 4.226 4.340 -0.001 0.000 0.206 32 L C 1.984 178.915 176.870 0.101 0.000 1.074 32 L CA 1.710 56.535 54.840 -0.024 0.000 0.745 32 L CB -0.505 41.464 42.059 -0.151 0.000 0.898 32 L HN -0.058 nan 8.230 nan 0.000 0.433 33 F N 0.352 120.315 119.950 0.021 0.000 2.171 33 F HA -0.127 4.399 4.527 -0.001 0.000 0.300 33 F C 2.424 178.202 175.800 -0.036 0.000 1.090 33 F CA 1.099 59.100 58.000 0.002 0.000 1.293 33 F CB -1.106 37.880 39.000 -0.023 0.000 1.013 33 F HN 0.118 nan 8.300 nan 0.000 0.486 34 K N -0.212 120.256 120.400 0.113 0.000 2.031 34 K HA -0.031 4.289 4.320 -0.001 0.000 0.205 34 K C 2.459 179.009 176.600 -0.084 0.000 1.049 34 K CA 1.159 57.451 56.287 0.008 0.000 0.939 34 K CB -0.858 31.631 32.500 -0.019 0.000 0.717 34 K HN 0.328 nan 8.250 nan 0.000 0.438 35 G N 0.739 109.450 108.800 -0.148 0.000 2.402 35 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.216 35 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.216 35 G C 0.574 175.005 174.900 -0.781 0.000 1.162 35 G CA 0.615 45.465 45.100 -0.416 0.000 0.777 35 G HN 0.331 nan 8.290 nan 0.000 0.539 36 H N -0.238 118.741 119.070 -0.151 0.000 2.488 36 H HA 0.206 4.762 4.556 -0.000 0.000 0.237 36 H C -2.003 173.312 175.328 -0.022 0.000 1.395 36 H CA -1.400 54.527 56.048 -0.201 0.000 1.491 36 H CB 1.897 31.378 29.762 -0.469 0.000 1.567 36 H HN 0.129 nan 8.280 nan 0.000 0.508 37 P HA -0.225 nan 4.420 nan 0.000 0.218 37 P C 1.788 179.139 177.300 0.084 0.000 1.146 37 P CA 1.225 64.368 63.100 0.073 0.000 0.813 37 P CB 0.410 32.125 31.700 0.026 0.000 0.778 38 E N 0.093 120.356 120.200 0.105 0.000 2.118 38 E HA -0.218 4.132 4.350 -0.001 0.000 0.195 38 E C 1.564 178.229 176.600 0.110 0.000 0.992 38 E CA 2.262 58.742 56.400 0.133 0.000 0.804 38 E CB -1.883 27.948 29.700 0.219 0.000 0.741 38 E HN 0.344 nan 8.360 nan 0.000 0.458 39 T N -0.457 114.124 114.554 0.045 0.000 2.962 39 T HA -0.094 4.255 4.350 -0.001 0.000 0.270 39 T C 1.948 176.823 174.700 0.292 0.000 1.088 39 T CA 0.925 63.063 62.100 0.063 0.000 1.127 39 T CB -0.327 68.587 68.868 0.076 0.000 0.883 39 T HN 0.117 nan 8.240 nan 0.000 0.493 40 L N 1.243 122.508 121.223 0.069 0.000 2.191 40 L HA 0.041 4.381 4.340 -0.001 0.000 0.212 40 L C 2.375 179.239 176.870 -0.011 0.000 1.103 40 L CA 1.611 56.270 54.840 -0.303 0.000 0.769 40 L CB -0.731 41.016 42.059 -0.519 0.000 0.908 40 L HN 0.105 nan 8.230 nan 0.000 0.438 41 E N 0.065 120.299 120.200 0.056 0.000 2.160 41 E HA -0.189 4.161 4.350 -0.001 0.000 0.195 41 E C 1.915 178.552 176.600 0.061 0.000 0.991 41 E CA 0.816 57.254 56.400 0.064 0.000 0.810 41 E CB -0.213 29.543 29.700 0.095 0.000 0.742 41 E HN 0.464 nan 8.360 nan 0.000 0.466 42 K N 0.015 120.465 120.400 0.083 0.000 2.365 42 K HA -0.016 4.303 4.320 -0.001 0.000 0.199 42 K C 0.332 176.767 176.600 -0.275 0.000 1.045 42 K CA 0.235 56.466 56.287 -0.094 0.000 0.962 42 K CB -0.213 32.188 32.500 -0.164 0.000 0.759 42 K HN 0.100 nan 8.250 nan 0.000 0.469 43 F N 1.505 121.374 119.950 -0.135 0.000 2.293 43 F HA 0.169 4.696 4.527 -0.000 0.000 0.370 43 F C 1.070 176.607 175.800 -0.438 0.000 1.090 43 F CA -1.089 56.701 58.000 -0.350 0.000 1.133 43 F CB 0.930 39.611 39.000 -0.533 0.000 1.360 43 F HN -0.176 nan 8.300 nan 0.000 0.489 44 D N 1.646 121.950 120.400 -0.160 0.000 2.154 44 D HA -0.221 4.419 4.640 -0.001 0.000 0.190 44 D C 1.942 178.167 176.300 -0.125 0.000 1.003 44 D CA 1.716 55.648 54.000 -0.113 0.000 0.849 44 D CB 0.147 40.898 40.800 -0.082 0.000 0.942 44 D HN 0.438 nan 8.370 nan 0.000 0.446 45 K N -0.833 119.415 120.400 -0.254 0.000 2.211 45 K HA -0.131 4.188 4.320 -0.001 0.000 0.204 45 K C 0.486 177.110 176.600 0.040 0.000 1.047 45 K CA 0.907 57.107 56.287 -0.145 0.000 0.935 45 K CB -0.036 32.375 32.500 -0.149 0.000 0.728 45 K HN 0.380 nan 8.250 nan 0.000 0.452 46 F N -1.329 118.697 119.950 0.127 0.000 2.697 46 F HA 0.284 4.811 4.527 -0.001 0.000 0.367 46 F C 0.485 176.176 175.800 -0.182 0.000 1.300 46 F CA -1.197 56.773 58.000 -0.050 0.000 1.121 46 F CB -0.428 38.514 39.000 -0.097 0.000 1.188 46 F HN -0.233 nan 8.300 nan 0.000 0.511 47 K N 0.199 120.609 120.400 0.017 0.000 2.365 47 K HA -0.127 4.193 4.320 -0.001 0.000 0.199 47 K C 1.582 178.187 176.600 0.009 0.000 1.045 47 K CA 1.697 57.973 56.287 -0.018 0.000 0.962 47 K CB -0.734 31.766 32.500 0.000 0.000 0.759 47 K HN 0.598 nan 8.250 nan 0.000 0.469 48 H N 1.087 120.167 119.070 0.016 0.000 2.502 48 H HA 0.111 4.666 4.556 -0.001 0.000 0.283 48 H C 0.502 175.841 175.328 0.018 0.000 1.015 48 H CA -0.132 55.925 56.048 0.016 0.000 1.298 48 H CB -0.491 29.285 29.762 0.022 0.000 1.411 48 H HN 0.089 nan 8.280 nan 0.000 0.556 49 L N 1.993 122.930 121.223 -0.477 0.000 2.513 49 L HA -0.003 4.337 4.340 -0.001 0.000 0.272 49 L C 1.249 178.043 176.870 -0.126 0.000 1.187 49 L CA 0.325 54.987 54.840 -0.296 0.000 0.895 49 L CB 0.769 42.646 42.059 -0.302 0.000 1.147 49 L HN 0.177 nan 8.230 nan 0.000 0.483 50 K N 1.071 121.431 120.400 -0.067 0.000 2.313 50 K HA 0.059 4.379 4.320 -0.001 0.000 0.197 50 K C 0.534 177.116 176.600 -0.030 0.000 1.061 50 K CA 0.263 56.530 56.287 -0.034 0.000 0.980 50 K CB 0.585 33.080 32.500 -0.009 0.000 0.888 50 K HN 0.749 nan 8.250 nan 0.000 0.502 51 S N -0.987 114.694 115.700 -0.033 0.000 2.632 51 S HA 0.234 4.704 4.470 -0.001 0.000 0.289 51 S C 0.682 175.265 174.600 -0.030 0.000 1.115 51 S CA -0.882 57.303 58.200 -0.025 0.000 0.889 51 S CB 2.016 65.204 63.200 -0.020 0.000 1.116 51 S HN 0.146 nan 8.310 nan 0.000 0.486 52 E N 0.583 120.768 120.200 -0.024 0.000 2.097 52 E HA -0.248 4.101 4.350 -0.001 0.000 0.196 52 E C 1.021 177.597 176.600 -0.040 0.000 1.000 52 E CA 2.025 58.407 56.400 -0.030 0.000 0.804 52 E CB -0.137 29.544 29.700 -0.031 0.000 0.740 52 E HN 0.708 nan 8.360 nan 0.000 0.454 53 D N -0.156 120.223 120.400 -0.035 0.000 2.117 53 D HA -0.147 4.493 4.640 -0.001 0.000 0.198 53 D C 1.778 178.054 176.300 -0.040 0.000 0.982 53 D CA 1.072 55.051 54.000 -0.036 0.000 0.828 53 D CB 0.017 40.801 40.800 -0.027 0.000 0.967 53 D HN 0.334 nan 8.370 nan 0.000 0.464 54 E N 0.298 120.474 120.200 -0.040 0.000 2.077 54 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 54 E C 2.293 178.848 176.600 -0.075 0.000 0.989 54 E CA 0.735 57.106 56.400 -0.048 0.000 0.800 54 E CB -0.040 29.630 29.700 -0.050 0.000 0.746 54 E HN 0.277 nan 8.360 nan 0.000 0.452 55 M N 0.648 120.199 119.600 -0.082 0.000 2.080 55 M HA -0.209 4.270 4.480 -0.001 0.000 0.260 55 M C 2.137 178.366 176.300 -0.118 0.000 1.068 55 M CA 1.647 56.883 55.300 -0.106 0.000 1.109 55 M CB -0.254 32.314 32.600 -0.054 0.000 1.342 55 M HN -0.058 nan 8.290 nan 0.000 0.405 56 K N 0.087 120.435 120.400 -0.087 0.000 2.211 56 K HA -0.033 4.287 4.320 -0.001 0.000 0.203 56 K C 1.866 178.420 176.600 -0.078 0.000 1.050 56 K CA 1.233 57.469 56.287 -0.085 0.000 0.945 56 K CB -0.155 32.304 32.500 -0.069 0.000 0.732 56 K HN 0.299 nan 8.250 nan 0.000 0.451 57 A N 0.798 123.578 122.820 -0.067 0.000 2.123 57 A HA 0.007 4.327 4.320 -0.001 0.000 0.214 57 A C 1.062 178.611 177.584 -0.058 0.000 1.152 57 A CA 0.134 52.140 52.037 -0.051 0.000 0.728 57 A CB 0.056 19.037 19.000 -0.032 0.000 0.814 57 A HN 0.165 nan 8.150 nan 0.000 0.464 58 S N 0.319 115.963 115.700 -0.093 0.000 2.488 58 S HA 0.087 4.557 4.470 -0.001 0.000 0.278 58 S C 1.058 175.594 174.600 -0.106 0.000 1.259 58 S CA 0.162 58.300 58.200 -0.102 0.000 1.061 58 S CB 0.596 63.679 63.200 -0.195 0.000 0.910 58 S HN 0.563 nan 8.310 nan 0.000 0.491 59 E N 3.449 123.622 120.200 -0.044 0.000 2.152 59 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 59 E C 0.459 177.051 176.600 -0.012 0.000 0.983 59 E CA 1.146 57.532 56.400 -0.022 0.000 0.818 59 E CB -0.131 29.574 29.700 0.008 0.000 0.758 59 E HN 0.740 nan 8.360 nan 0.000 0.467 60 D N 1.157 121.565 120.400 0.014 0.000 2.117 60 D HA -0.134 4.506 4.640 -0.001 0.000 0.198 60 D C 2.074 178.360 176.300 -0.024 0.000 0.982 60 D CA 0.728 54.795 54.000 0.112 0.000 0.828 60 D CB -0.256 40.744 40.800 0.334 0.000 0.967 60 D HN 0.226 nan 8.370 nan 0.000 0.464 61 L N 0.539 121.479 121.223 -0.472 0.000 2.046 61 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 61 L C 2.199 178.899 176.870 -0.283 0.000 1.077 61 L CA 1.449 55.821 54.840 -0.781 0.000 0.747 61 L CB -0.064 41.404 42.059 -0.986 0.000 0.896 61 L HN -0.072 nan 8.230 nan 0.000 0.432 62 K N -0.109 120.182 120.400 -0.181 0.000 2.026 62 K HA -0.209 4.111 4.320 -0.001 0.000 0.208 62 K C 2.149 178.731 176.600 -0.029 0.000 1.048 62 K CA 1.540 57.770 56.287 -0.094 0.000 0.929 62 K CB 0.020 32.478 32.500 -0.070 0.000 0.713 62 K HN 0.260 nan 8.250 nan 0.000 0.439 63 K N 0.205 120.608 120.400 0.004 0.000 2.032 63 K HA -0.127 4.193 4.320 -0.001 0.000 0.209 63 K C 2.087 178.739 176.600 0.086 0.000 1.048 63 K CA 1.577 57.895 56.287 0.052 0.000 0.927 63 K CB -0.236 32.309 32.500 0.076 0.000 0.712 63 K HN 0.036 nan 8.250 nan 0.000 0.441 64 V N 1.054 121.040 119.914 0.121 0.000 2.343 64 V HA -0.183 3.937 4.120 -0.001 0.000 0.247 64 V C 2.490 178.660 176.094 0.127 0.000 1.051 64 V CA 2.157 64.570 62.300 0.188 0.000 1.036 64 V CB -1.084 30.951 31.823 0.354 0.000 0.654 64 V HN 0.493 nan 8.190 nan 0.000 0.451 65 G N -0.042 108.785 108.800 0.045 0.000 2.476 65 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.218 65 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.218 65 G C 1.521 176.452 174.900 0.052 0.000 1.164 65 G CA 1.155 46.264 45.100 0.014 0.000 0.768 65 G HN 0.539 nan 8.290 nan 0.000 0.560 66 N N 0.551 119.281 118.700 0.050 0.000 2.069 66 N HA -0.141 4.599 4.740 -0.001 0.000 0.191 66 N C 2.472 178.033 175.510 0.086 0.000 1.031 66 N CA 1.239 54.325 53.050 0.061 0.000 0.852 66 N CB -0.087 38.429 38.487 0.050 0.000 1.018 66 N HN 0.253 nan 8.380 nan 0.000 0.423 67 R N 0.245 120.805 120.500 0.100 0.000 2.073 67 R HA -0.049 4.291 4.340 -0.001 0.000 0.234 67 R C 2.399 178.772 176.300 0.121 0.000 1.134 67 R CA 1.014 57.183 56.100 0.114 0.000 0.952 67 R CB -0.483 29.897 30.300 0.134 0.000 0.850 67 R HN 0.079 nan 8.270 nan 0.000 0.433 68 V N 1.102 121.098 119.914 0.137 0.000 2.295 68 V HA -0.207 3.913 4.120 -0.001 0.000 0.246 68 V C 2.165 178.324 176.094 0.109 0.000 1.049 68 V CA 1.673 64.054 62.300 0.135 0.000 1.024 68 V CB -0.368 31.554 31.823 0.166 0.000 0.648 68 V HN 0.308 nan 8.190 nan 0.000 0.447 69 L N -0.668 120.634 121.223 0.132 0.000 2.313 69 L HA -0.094 4.246 4.340 -0.001 0.000 0.214 69 L C 2.524 179.543 176.870 0.249 0.000 1.119 69 L CA 1.296 56.268 54.840 0.220 0.000 0.809 69 L CB -0.855 41.333 42.059 0.215 0.000 0.933 69 L HN 0.392 nan 8.230 nan 0.000 0.449 70 T N 0.287 114.935 114.554 0.156 0.000 2.674 70 T HA -0.154 4.196 4.350 -0.001 0.000 0.265 70 T C 2.070 176.806 174.700 0.059 0.000 1.039 70 T CA 1.439 63.615 62.100 0.126 0.000 1.150 70 T CB -0.137 68.786 68.868 0.093 0.000 0.864 70 T HN 0.434 nan 8.240 nan 0.000 0.427 71 A N 1.231 124.075 122.820 0.040 0.000 1.902 71 A HA -0.036 4.284 4.320 -0.001 0.000 0.217 71 A C 2.251 179.770 177.584 -0.109 0.000 1.181 71 A CA 1.384 53.416 52.037 -0.007 0.000 0.623 71 A CB -0.841 18.177 19.000 0.030 0.000 0.818 71 A HN 0.403 nan 8.150 nan 0.000 0.443 72 L N 0.079 121.210 121.223 -0.153 0.000 2.093 72 L HA 0.012 4.352 4.340 -0.001 0.000 0.208 72 L C 2.370 178.904 176.870 -0.560 0.000 1.085 72 L CA 2.230 56.849 54.840 -0.368 0.000 0.755 72 L CB -1.023 40.843 42.059 -0.323 0.000 0.904 72 L HN 0.295 nan 8.230 nan 0.000 0.435 73 G N -1.132 107.345 108.800 -0.538 0.000 2.432 73 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.219 73 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.219 73 G C 1.517 176.109 174.900 -0.514 0.000 1.135 73 G CA 0.548 45.067 45.100 -0.967 0.000 0.767 73 G HN 0.586 nan 8.290 nan 0.000 0.550 74 G N 1.058 109.703 108.800 -0.259 0.000 2.418 74 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.217 74 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.217 74 G C 1.754 176.559 174.900 -0.157 0.000 1.158 74 G CA 0.868 45.878 45.100 -0.149 0.000 0.771 74 G HN 0.435 nan 8.290 nan 0.000 0.545 75 I N 0.369 120.821 120.570 -0.196 0.000 2.202 75 I HA -0.105 4.065 4.170 -0.001 0.000 0.242 75 I C 2.726 178.763 176.117 -0.132 0.000 1.091 75 I CA 0.654 61.869 61.300 -0.142 0.000 1.368 75 I CB -0.204 37.663 38.000 -0.221 0.000 1.058 75 I HN 0.099 nan 8.210 nan 0.000 0.410 76 L N 0.365 121.437 121.223 -0.251 0.000 2.079 76 L HA -0.257 4.083 4.340 -0.001 0.000 0.210 76 L C 2.340 179.093 176.870 -0.195 0.000 1.081 76 L CA 1.607 56.343 54.840 -0.174 0.000 0.752 76 L CB -0.585 41.230 42.059 -0.406 0.000 0.896 76 L HN 0.224 nan 8.230 nan 0.000 0.433 77 K N -0.416 119.840 120.400 -0.239 0.000 2.365 77 K HA -0.092 4.228 4.320 -0.001 0.000 0.199 77 K C 1.743 178.219 176.600 -0.207 0.000 1.045 77 K CA 0.513 56.689 56.287 -0.186 0.000 0.962 77 K CB 0.100 32.519 32.500 -0.135 0.000 0.759 77 K HN 0.108 nan 8.250 nan 0.000 0.469 78 K N 0.872 121.153 120.400 -0.199 0.000 2.432 78 K HA 0.010 4.330 4.320 -0.001 0.000 0.196 78 K C 0.047 176.423 176.600 -0.372 0.000 1.038 78 K CA 0.409 56.588 56.287 -0.180 0.000 0.986 78 K CB 0.055 32.518 32.500 -0.062 0.000 0.782 78 K HN 0.048 nan 8.250 nan 0.000 0.485 79 K N -0.183 119.757 120.400 -0.766 0.000 3.150 79 K HA -0.240 4.080 4.320 -0.001 0.000 0.267 79 K C 0.678 176.627 176.600 -1.086 0.000 1.028 79 K CA 0.273 55.511 56.287 -1.748 0.000 0.753 79 K CB -1.856 29.786 32.500 -1.429 0.000 1.288 79 K HN 0.498 nan 8.250 nan 0.000 0.473 80 G N -0.564 107.912 108.800 -0.539 0.000 2.258 80 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.233 80 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.233 80 G C -0.079 174.270 174.900 -0.919 0.000 1.006 80 G CA 0.336 45.143 45.100 -0.488 0.000 0.620 80 G HN 0.577 nan 8.290 nan 0.000 0.511 81 H N 1.315 120.154 119.070 -0.385 0.000 2.640 81 H HA 0.437 4.992 4.556 -0.001 0.000 0.220 81 H C 1.259 176.446 175.328 -0.234 0.000 1.852 81 H CA 0.336 56.200 56.048 -0.306 0.000 1.275 81 H CB -0.459 29.184 29.762 -0.199 0.000 1.675 81 H HN 0.755 nan 8.280 nan 0.000 0.523 82 H N -0.886 118.173 119.070 -0.020 0.000 2.486 82 H HA 0.158 4.714 4.556 -0.001 0.000 0.284 82 H C 1.021 176.357 175.328 0.013 0.000 1.103 82 H CA -0.072 55.972 56.048 -0.006 0.000 1.089 82 H CB 0.532 30.288 29.762 -0.011 0.000 1.603 82 H HN 0.370 nan 8.280 nan 0.000 0.557 83 E N 2.390 122.670 120.200 0.132 0.000 2.049 83 E HA -0.196 4.153 4.350 -0.001 0.000 0.198 83 E C 2.437 179.097 176.600 0.100 0.000 1.007 83 E CA 2.145 58.620 56.400 0.124 0.000 0.809 83 E CB -0.183 29.548 29.700 0.052 0.000 0.749 83 E HN 0.559 nan 8.360 nan 0.000 0.450 84 A N 0.274 123.137 122.820 0.072 0.000 1.940 84 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 84 A C 1.958 179.578 177.584 0.061 0.000 1.176 84 A CA 2.026 54.095 52.037 0.054 0.000 0.631 84 A CB -0.603 18.419 19.000 0.038 0.000 0.814 84 A HN 0.262 nan 8.150 nan 0.000 0.446 85 E N -0.696 119.549 120.200 0.076 0.000 2.158 85 E HA 0.024 4.374 4.350 -0.001 0.000 0.191 85 E C 1.822 178.462 176.600 0.067 0.000 0.982 85 E CA 0.686 57.124 56.400 0.063 0.000 0.823 85 E CB -0.338 29.392 29.700 0.050 0.000 0.766 85 E HN 0.602 nan 8.360 nan 0.000 0.468 86 L N 0.171 121.446 121.223 0.087 0.000 2.209 86 L HA -0.054 4.286 4.340 -0.001 0.000 0.207 86 L C 1.864 178.765 176.870 0.052 0.000 1.094 86 L CA 1.086 55.961 54.840 0.058 0.000 0.790 86 L CB -0.321 41.768 42.059 0.051 0.000 0.932 86 L HN 0.070 nan 8.230 nan 0.000 0.447 87 T N 1.111 115.702 114.554 0.062 0.000 2.565 87 T HA -0.178 4.172 4.350 -0.001 0.000 0.265 87 T C -0.523 174.216 174.700 0.065 0.000 1.082 87 T CA 2.318 64.453 62.100 0.057 0.000 1.173 87 T CB -1.403 67.496 68.868 0.051 0.000 0.864 87 T HN 0.311 nan 8.240 nan 0.000 0.425 88 P HA -0.053 nan 4.420 nan 0.000 0.216 88 P C 1.607 178.975 177.300 0.112 0.000 1.150 88 P CA 0.791 63.938 63.100 0.078 0.000 0.843 88 P CB -0.187 31.556 31.700 0.072 0.000 0.787 89 L N -0.787 120.501 121.223 0.107 0.000 2.109 89 L HA 0.023 4.362 4.340 -0.001 0.000 0.207 89 L C 2.328 179.292 176.870 0.156 0.000 1.086 89 L CA 1.696 56.608 54.840 0.121 0.000 0.760 89 L CB -1.371 40.716 42.059 0.046 0.000 0.910 89 L HN -0.126 nan 8.230 nan 0.000 0.437 90 A N -1.229 121.662 122.820 0.118 0.000 1.930 90 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 90 A C 2.273 180.001 177.584 0.240 0.000 1.175 90 A CA 1.598 53.756 52.037 0.202 0.000 0.627 90 A CB -0.597 18.463 19.000 0.100 0.000 0.815 90 A HN 0.592 nan 8.150 nan 0.000 0.443 91 Q N 0.462 120.346 119.800 0.141 0.000 2.050 91 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 91 Q C 2.216 178.232 176.000 0.027 0.000 0.980 91 Q CA 2.496 58.343 55.803 0.072 0.000 0.840 91 Q CB -0.193 28.573 28.738 0.046 0.000 0.898 91 Q HN 0.752 nan 8.270 nan 0.000 0.424 92 S N -1.130 114.618 115.700 0.079 0.000 2.414 92 S HA -0.102 4.368 4.470 -0.001 0.000 0.227 92 S C 1.419 175.886 174.600 -0.221 0.000 1.022 92 S CA 0.898 59.043 58.200 -0.093 0.000 0.958 92 S CB -0.397 62.791 63.200 -0.020 0.000 0.797 92 S HN 0.495 nan 8.310 nan 0.000 0.493 93 H N 1.671 120.744 119.070 0.004 0.000 2.495 93 H HA 0.437 4.992 4.556 -0.001 0.000 0.287 93 H C 2.180 177.335 175.328 -0.288 0.000 1.033 93 H CA 0.905 56.990 56.048 0.063 0.000 1.307 93 H CB -0.277 29.665 29.762 0.299 0.000 1.401 93 H HN 0.593 nan 8.280 nan 0.000 0.555 94 A N -0.314 122.343 122.820 -0.271 0.000 2.147 94 A HA 0.014 4.333 4.320 -0.001 0.000 0.211 94 A C 2.097 179.229 177.584 -0.752 0.000 1.160 94 A CA 1.234 52.785 52.037 -0.810 0.000 0.781 94 A CB -0.157 18.619 19.000 -0.373 0.000 0.842 94 A HN 0.524 nan 8.150 nan 0.000 0.475 95 T N -3.662 110.615 114.554 -0.463 0.000 3.151 95 T HA 0.187 4.537 4.350 -0.001 0.000 0.239 95 T C 1.883 176.354 174.700 -0.381 0.000 0.979 95 T CA 0.777 62.659 62.100 -0.362 0.000 1.194 95 T CB -0.139 68.595 68.868 -0.223 0.000 0.982 95 T HN 0.159 nan 8.240 nan 0.000 0.428 96 K N 0.091 120.223 120.400 -0.447 0.000 1.980 96 K HA -0.031 4.288 4.320 -0.001 0.000 0.208 96 K C 2.522 178.823 176.600 -0.499 0.000 1.043 96 K CA 1.377 57.362 56.287 -0.504 0.000 0.938 96 K CB -0.161 31.926 32.500 -0.689 0.000 0.724 96 K HN 0.462 nan 8.250 nan 0.000 0.438 97 H N 0.306 119.180 119.070 -0.326 0.000 2.448 97 H HA 0.100 4.656 4.556 -0.000 0.000 0.292 97 H C 0.162 175.290 175.328 -0.333 0.000 1.035 97 H CA 0.555 56.394 56.048 -0.349 0.000 1.349 97 H CB 0.085 29.555 29.762 -0.486 0.000 1.425 97 H HN 0.089 nan 8.280 nan 0.000 0.539 98 K N 0.774 120.934 120.400 -0.401 0.000 4.361 98 K HA -0.117 4.203 4.320 -0.001 0.000 0.294 98 K C -1.096 175.389 176.600 -0.192 0.000 0.970 98 K CA -0.015 55.903 56.287 -0.614 0.000 0.913 98 K CB -0.896 31.328 32.500 -0.461 0.000 1.583 98 K HN 0.157 nan 8.250 nan 0.000 0.438 99 I N 2.888 123.428 120.570 -0.049 0.000 2.307 99 I HA 0.234 4.403 4.170 -0.001 0.000 0.289 99 I C -1.750 174.586 176.117 0.365 0.000 1.021 99 I CA -2.653 58.774 61.300 0.212 0.000 1.224 99 I CB 0.538 38.765 38.000 0.379 0.000 1.376 99 I HN 0.094 nan 8.210 nan 0.000 0.470 100 P HA 0.115 nan 4.420 nan 0.000 0.271 100 P C 1.198 178.515 177.300 0.028 0.000 1.218 100 P CA -0.199 62.880 63.100 -0.036 0.000 0.780 100 P CB 1.527 33.001 31.700 -0.376 0.000 0.901 101 V N 3.244 123.191 119.914 0.055 0.000 2.380 101 V HA -0.294 3.826 4.120 -0.001 0.000 0.251 101 V C 2.491 178.521 176.094 -0.107 0.000 1.063 101 V CA 2.556 64.846 62.300 -0.017 0.000 1.055 101 V CB -1.335 30.452 31.823 -0.060 0.000 0.657 101 V HN 0.716 nan 8.190 nan 0.000 0.455 102 K N -0.845 119.442 120.400 -0.188 0.000 2.147 102 K HA -0.226 4.094 4.320 -0.001 0.000 0.205 102 K C 2.110 178.363 176.600 -0.579 0.000 1.049 102 K CA 1.974 58.055 56.287 -0.343 0.000 0.936 102 K CB -0.562 31.750 32.500 -0.314 0.000 0.722 102 K HN 0.392 nan 8.250 nan 0.000 0.446 103 Y N 1.806 121.798 120.300 -0.513 0.000 2.242 103 Y HA -0.008 4.542 4.550 -0.000 0.000 0.291 103 Y C 2.208 178.040 175.900 -0.114 0.000 1.137 103 Y CA 0.225 58.129 58.100 -0.327 0.000 1.181 103 Y CB -0.625 37.849 38.460 0.023 0.000 0.989 103 Y HN -0.035 nan 8.280 nan 0.000 0.527 104 L N -0.370 120.924 121.223 0.120 0.000 2.201 104 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 104 L C 2.402 179.336 176.870 0.107 0.000 1.105 104 L CA 1.336 56.267 54.840 0.152 0.000 0.775 104 L CB -0.444 41.677 42.059 0.104 0.000 0.913 104 L HN 0.218 nan 8.230 nan 0.000 0.440 105 E N 0.487 120.678 120.200 -0.015 0.000 2.028 105 E HA -0.204 4.146 4.350 -0.001 0.000 0.191 105 E C 2.245 178.922 176.600 0.128 0.000 0.988 105 E CA 1.300 57.708 56.400 0.013 0.000 0.799 105 E CB 0.004 29.669 29.700 -0.058 0.000 0.755 105 E HN 0.297 nan 8.360 nan 0.000 0.447 106 F N 1.093 121.041 119.950 -0.003 0.000 2.126 106 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 106 F C 2.431 178.247 175.800 0.027 0.000 1.096 106 F CA 0.759 58.699 58.000 -0.099 0.000 1.255 106 F CB -0.949 37.801 39.000 -0.416 0.000 0.997 106 F HN 0.137 nan 8.300 nan 0.000 0.479 107 I N -0.763 119.962 120.570 0.259 0.000 2.315 107 I HA -0.288 3.882 4.170 -0.001 0.000 0.248 107 I C 2.341 178.555 176.117 0.162 0.000 1.117 107 I CA 0.977 62.391 61.300 0.190 0.000 1.404 107 I CB -0.244 37.870 38.000 0.189 0.000 1.071 107 I HN 0.021 nan 8.210 nan 0.000 0.419 108 S N 0.559 116.361 115.700 0.170 0.000 2.359 108 S HA -0.272 4.197 4.470 -0.001 0.000 0.223 108 S C 1.763 176.452 174.600 0.148 0.000 1.039 108 S CA 1.794 60.084 58.200 0.151 0.000 1.042 108 S CB -0.373 62.918 63.200 0.152 0.000 0.915 108 S HN 0.521 nan 8.310 nan 0.000 0.439 109 E N 0.999 121.298 120.200 0.165 0.000 2.058 109 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 109 E C 2.432 179.115 176.600 0.138 0.000 0.997 109 E CA 1.051 57.547 56.400 0.161 0.000 0.801 109 E CB -0.302 29.514 29.700 0.193 0.000 0.746 109 E HN 0.509 nan 8.360 nan 0.000 0.450 110 A N 1.211 124.112 122.820 0.135 0.000 1.908 110 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 110 A C 2.184 179.807 177.584 0.066 0.000 1.181 110 A CA 1.328 53.417 52.037 0.086 0.000 0.627 110 A CB -0.696 18.342 19.000 0.063 0.000 0.818 110 A HN 0.155 nan 8.150 nan 0.000 0.445 111 I N -0.513 120.107 120.570 0.083 0.000 2.127 111 I HA -0.282 3.888 4.170 -0.001 0.000 0.241 111 I C 2.321 178.481 176.117 0.072 0.000 1.075 111 I CA 1.620 62.965 61.300 0.075 0.000 1.334 111 I CB -0.358 37.706 38.000 0.106 0.000 1.040 111 I HN 0.290 nan 8.210 nan 0.000 0.405 112 I N 0.230 120.884 120.570 0.139 0.000 2.335 112 I HA -0.330 3.839 4.170 -0.001 0.000 0.251 112 I C 2.573 178.821 176.117 0.219 0.000 1.129 112 I CA 1.463 62.908 61.300 0.242 0.000 1.402 112 I CB -0.336 37.830 38.000 0.277 0.000 1.069 112 I HN 0.323 nan 8.210 nan 0.000 0.424 113 Q N -0.214 119.664 119.800 0.130 0.000 2.046 113 Q HA -0.155 4.184 4.340 -0.001 0.000 0.200 113 Q C 2.414 178.435 176.000 0.036 0.000 0.975 113 Q CA 1.519 57.375 55.803 0.088 0.000 0.836 113 Q CB -0.161 28.610 28.738 0.054 0.000 0.896 113 Q HN 0.357 nan 8.270 nan 0.000 0.428 114 V N 1.093 121.006 119.914 -0.002 0.000 2.343 114 V HA -0.249 3.871 4.120 -0.001 0.000 0.247 114 V C 2.177 178.219 176.094 -0.086 0.000 1.051 114 V CA 1.475 63.742 62.300 -0.054 0.000 1.036 114 V CB -0.524 31.265 31.823 -0.056 0.000 0.654 114 V HN 0.368 nan 8.190 nan 0.000 0.451 115 L N -0.478 120.661 121.223 -0.140 0.000 2.042 115 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 115 L C 2.713 179.486 176.870 -0.162 0.000 1.076 115 L CA 1.564 56.210 54.840 -0.323 0.000 0.749 115 L CB -0.691 40.794 42.059 -0.956 0.000 0.893 115 L HN 0.345 nan 8.230 nan 0.000 0.432 116 Q N 0.031 119.895 119.800 0.106 0.000 2.061 116 Q HA -0.180 4.159 4.340 -0.001 0.000 0.204 116 Q C 2.394 178.455 176.000 0.101 0.000 0.984 116 Q CA 2.141 58.137 55.803 0.322 0.000 0.846 116 Q CB -0.382 28.539 28.738 0.305 0.000 0.902 116 Q HN 0.289 nan 8.270 nan 0.000 0.421 117 S N -0.271 115.433 115.700 0.007 0.000 2.368 117 S HA -0.057 4.413 4.470 -0.001 0.000 0.224 117 S C 1.694 176.206 174.600 -0.147 0.000 1.029 117 S CA 1.264 59.430 58.200 -0.057 0.000 0.988 117 S CB 0.038 63.192 63.200 -0.077 0.000 0.838 117 S HN 0.375 nan 8.310 nan 0.000 0.462 118 K N -0.184 120.056 120.400 -0.268 0.000 2.166 118 K HA 0.081 4.401 4.320 -0.001 0.000 0.201 118 K C 0.187 176.383 176.600 -0.674 0.000 1.052 118 K CA 0.740 56.699 56.287 -0.548 0.000 0.969 118 K CB 0.075 32.054 32.500 -0.868 0.000 0.761 118 K HN 0.378 nan 8.250 nan 0.000 0.459 119 H N 0.370 119.432 119.070 -0.015 0.000 2.551 119 H HA 0.158 4.714 4.556 -0.001 0.000 0.238 119 H C -2.077 173.306 175.328 0.091 0.000 1.345 119 H CA -1.688 54.368 56.048 0.014 0.000 1.105 119 H CB 0.562 30.305 29.762 -0.032 0.000 1.805 119 H HN 0.101 nan 8.280 nan 0.000 0.553 120 P HA -0.132 nan 4.420 nan 0.000 0.216 120 P C 1.708 179.094 177.300 0.144 0.000 1.150 120 P CA 1.275 64.467 63.100 0.153 0.000 0.837 120 P CB 0.028 31.776 31.700 0.080 0.000 0.786 121 G N -0.179 108.692 108.800 0.117 0.000 2.509 121 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.218 121 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.218 121 G C 1.142 176.112 174.900 0.116 0.000 1.124 121 G CA 0.490 45.648 45.100 0.096 0.000 0.776 121 G HN 0.258 nan 8.290 nan 0.000 0.547 122 D N -1.016 119.486 120.400 0.170 0.000 2.395 122 D HA 0.140 4.779 4.640 -0.001 0.000 0.213 122 D C -0.665 175.816 176.300 0.302 0.000 1.110 122 D CA -0.240 53.863 54.000 0.172 0.000 0.835 122 D CB 0.580 41.447 40.800 0.110 0.000 0.965 122 D HN 0.209 nan 8.370 nan 0.000 0.505 123 F N 1.361 121.348 119.950 0.061 0.000 2.627 123 F HA 0.352 4.879 4.527 -0.001 0.000 0.344 123 F C 0.555 176.377 175.800 0.036 0.000 1.505 123 F CA -0.825 57.207 58.000 0.055 0.000 1.111 123 F CB 0.587 39.632 39.000 0.075 0.000 1.585 123 F HN -0.238 nan 8.300 nan 0.000 0.582 124 G N 0.647 109.426 108.800 -0.035 0.000 2.563 124 G HA2 0.410 4.370 3.960 -0.001 0.000 0.283 124 G HA3 0.410 4.370 3.960 -0.001 0.000 0.283 124 G C 1.065 175.833 174.900 -0.219 0.000 1.309 124 G CA -0.055 44.989 45.100 -0.093 0.000 1.022 124 G HN 0.563 nan 8.290 nan 0.000 0.501 125 A N -0.261 122.468 122.820 -0.151 0.000 1.884 125 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 125 A C 2.025 179.507 177.584 -0.169 0.000 1.197 125 A CA 2.514 54.458 52.037 -0.155 0.000 0.637 125 A CB -0.661 18.284 19.000 -0.090 0.000 0.827 125 A HN 0.552 nan 8.150 nan 0.000 0.450 126 D N -0.311 120.014 120.400 -0.126 0.000 2.117 126 D HA -0.015 4.624 4.640 -0.001 0.000 0.197 126 D C 2.253 178.474 176.300 -0.131 0.000 0.987 126 D CA 1.502 55.439 54.000 -0.104 0.000 0.829 126 D CB -0.521 40.242 40.800 -0.063 0.000 0.961 126 D HN 0.458 nan 8.370 nan 0.000 0.460 127 A N 0.884 123.608 122.820 -0.159 0.000 1.902 127 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 127 A C 2.146 179.545 177.584 -0.309 0.000 1.181 127 A CA 1.485 53.438 52.037 -0.139 0.000 0.623 127 A CB -0.651 18.323 19.000 -0.044 0.000 0.818 127 A HN 0.209 nan 8.150 nan 0.000 0.443 128 Q N -0.680 118.723 119.800 -0.663 0.000 2.061 128 Q HA -0.136 4.204 4.340 -0.001 0.000 0.204 128 Q C 2.236 178.099 176.000 -0.228 0.000 0.984 128 Q CA 1.395 56.795 55.803 -0.673 0.000 0.846 128 Q CB -0.529 27.849 28.738 -0.599 0.000 0.902 128 Q HN 0.684 nan 8.270 nan 0.000 0.421 129 G N 0.729 109.423 108.800 -0.177 0.000 2.446 129 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.217 129 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.217 129 G C 1.506 176.351 174.900 -0.092 0.000 1.168 129 G CA 0.989 46.026 45.100 -0.106 0.000 0.771 129 G HN 0.437 nan 8.290 nan 0.000 0.551 130 A N 0.193 122.950 122.820 -0.106 0.000 1.877 130 A HA -0.027 4.292 4.320 -0.001 0.000 0.216 130 A C 2.356 179.877 177.584 -0.105 0.000 1.186 130 A CA 2.414 54.367 52.037 -0.139 0.000 0.620 130 A CB -0.437 18.484 19.000 -0.131 0.000 0.822 130 A HN 0.381 nan 8.150 nan 0.000 0.443 131 M N 0.569 120.179 119.600 0.016 0.000 2.108 131 M HA -0.113 4.366 4.480 -0.001 0.000 0.261 131 M C 2.175 178.515 176.300 0.067 0.000 1.066 131 M CA 2.309 57.678 55.300 0.115 0.000 1.107 131 M CB -0.710 32.104 32.600 0.357 0.000 1.356 131 M HN 0.355 nan 8.290 nan 0.000 0.406 132 S N 0.128 115.856 115.700 0.048 0.000 2.356 132 S HA -0.154 4.315 4.470 -0.001 0.000 0.223 132 S C 1.906 176.510 174.600 0.007 0.000 1.032 132 S CA 1.583 59.807 58.200 0.041 0.000 1.005 132 S CB -0.396 62.818 63.200 0.022 0.000 0.867 132 S HN 0.514 nan 8.310 nan 0.000 0.449 133 K N 1.420 121.794 120.400 -0.044 0.000 2.097 133 K HA 0.065 4.385 4.320 -0.001 0.000 0.205 133 K C 2.398 178.959 176.600 -0.066 0.000 1.050 133 K CA 1.054 57.302 56.287 -0.064 0.000 0.938 133 K CB -0.321 32.108 32.500 -0.118 0.000 0.718 133 K HN 0.339 nan 8.250 nan 0.000 0.442 134 A N 1.204 123.956 122.820 -0.115 0.000 1.933 134 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 134 A C 2.050 179.682 177.584 0.080 0.000 1.175 134 A CA 1.202 53.198 52.037 -0.069 0.000 0.628 134 A CB -0.506 18.420 19.000 -0.123 0.000 0.814 134 A HN 0.153 nan 8.150 nan 0.000 0.444 135 L N -1.045 120.225 121.223 0.078 0.000 2.109 135 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 135 L C 2.554 179.542 176.870 0.197 0.000 1.086 135 L CA 1.278 56.208 54.840 0.150 0.000 0.760 135 L CB -0.540 41.589 42.059 0.117 0.000 0.910 135 L HN 0.458 nan 8.230 nan 0.000 0.437 136 E N 0.191 120.455 120.200 0.106 0.000 2.051 136 E HA -0.276 4.073 4.350 -0.001 0.000 0.192 136 E C 2.078 178.712 176.600 0.056 0.000 0.991 136 E CA 1.345 57.783 56.400 0.063 0.000 0.799 136 E CB -0.179 29.538 29.700 0.029 0.000 0.748 136 E HN 0.255 nan 8.360 nan 0.000 0.449 137 L N 0.752 122.026 121.223 0.086 0.000 2.012 137 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 137 L C 2.159 179.104 176.870 0.125 0.000 1.073 137 L CA 1.707 56.615 54.840 0.113 0.000 0.748 137 L CB -0.688 41.472 42.059 0.169 0.000 0.891 137 L HN 0.123 nan 8.230 nan 0.000 0.431 138 F N 0.605 120.547 119.950 -0.013 0.000 2.095 138 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 138 F C 2.511 178.237 175.800 -0.124 0.000 1.104 138 F CA 1.912 59.837 58.000 -0.124 0.000 1.232 138 F CB -0.380 38.533 39.000 -0.146 0.000 0.987 138 F HN 0.032 nan 8.300 nan 0.000 0.475 139 R N 0.211 120.530 120.500 -0.303 0.000 2.075 139 R HA -0.181 4.158 4.340 -0.001 0.000 0.232 139 R C 2.305 178.407 176.300 -0.331 0.000 1.126 139 R CA 1.378 57.234 56.100 -0.406 0.000 0.963 139 R CB -0.898 29.306 30.300 -0.161 0.000 0.858 139 R HN 0.456 nan 8.270 nan 0.000 0.435 140 N N 0.849 119.439 118.700 -0.183 0.000 2.120 140 N HA -0.163 4.577 4.740 -0.001 0.000 0.188 140 N C 0.868 176.282 175.510 -0.159 0.000 1.024 140 N CA 1.455 54.425 53.050 -0.133 0.000 0.852 140 N CB 0.028 38.480 38.487 -0.059 0.000 1.003 140 N HN 0.121 nan 8.380 nan 0.000 0.424 141 D N 0.405 120.712 120.400 -0.155 0.000 2.178 141 D HA -0.087 4.553 4.640 -0.001 0.000 0.202 141 D C 2.087 178.231 176.300 -0.260 0.000 0.974 141 D CA 0.595 54.519 54.000 -0.126 0.000 0.841 141 D CB -0.092 40.724 40.800 0.026 0.000 0.953 141 D HN 0.301 nan 8.370 nan 0.000 0.478 142 M N 0.445 119.754 119.600 -0.486 0.000 2.086 142 M HA -0.074 4.406 4.480 -0.001 0.000 0.261 142 M C 2.312 178.197 176.300 -0.692 0.000 1.067 142 M CA 0.949 55.851 55.300 -0.664 0.000 1.116 142 M CB -0.954 31.074 32.600 -0.953 0.000 1.348 142 M HN -0.015 nan 8.290 nan 0.000 0.407 143 A N 0.176 122.667 122.820 -0.549 0.000 1.902 143 A HA -0.023 4.296 4.320 -0.001 0.000 0.217 143 A C 2.400 179.895 177.584 -0.149 0.000 1.181 143 A CA 2.136 53.967 52.037 -0.343 0.000 0.623 143 A CB -0.904 17.966 19.000 -0.215 0.000 0.818 143 A HN 0.500 nan 8.150 nan 0.000 0.443 144 A N -0.351 122.390 122.820 -0.132 0.000 1.933 144 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 144 A C 2.109 179.688 177.584 -0.009 0.000 1.175 144 A CA 1.658 53.664 52.037 -0.052 0.000 0.628 144 A CB -0.317 18.656 19.000 -0.044 0.000 0.814 144 A HN 0.471 nan 8.150 nan 0.000 0.444 145 K N -1.403 118.984 120.400 -0.021 0.000 2.167 145 K HA -0.043 4.277 4.320 -0.001 0.000 0.203 145 K C 1.752 178.467 176.600 0.192 0.000 1.052 145 K CA 0.816 57.137 56.287 0.056 0.000 0.956 145 K CB -0.315 32.209 32.500 0.040 0.000 0.735 145 K HN 0.538 nan 8.250 nan 0.000 0.451 146 Y N 2.162 122.481 120.300 0.032 0.000 2.181 146 Y HA -0.183 4.367 4.550 -0.001 0.000 0.288 146 Y C 2.443 178.378 175.900 0.059 0.000 1.146 146 Y CA 0.705 58.865 58.100 0.100 0.000 1.164 146 Y CB -0.643 37.878 38.460 0.101 0.000 0.982 146 Y HN 0.070 nan 8.280 nan 0.000 0.515 147 K N 0.700 121.206 120.400 0.177 0.000 2.020 147 K HA -0.283 4.037 4.320 -0.001 0.000 0.212 147 K C 2.149 178.789 176.600 0.068 0.000 1.050 147 K CA 2.067 58.401 56.287 0.077 0.000 0.929 147 K CB -0.291 32.231 32.500 0.035 0.000 0.714 147 K HN 0.400 nan 8.250 nan 0.000 0.443 148 E N 0.503 120.745 120.200 0.070 0.000 2.118 148 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 148 E C 1.772 178.408 176.600 0.061 0.000 0.992 148 E CA 1.131 57.564 56.400 0.054 0.000 0.804 148 E CB -0.053 29.676 29.700 0.049 0.000 0.741 148 E HN 0.399 nan 8.360 nan 0.000 0.458 149 L N 0.043 121.319 121.223 0.088 0.000 2.599 149 L HA 0.163 4.503 4.340 -0.001 0.000 0.230 149 L C 1.248 178.157 176.870 0.066 0.000 1.141 149 L CA 0.329 55.212 54.840 0.072 0.000 0.877 149 L CB -0.010 42.099 42.059 0.085 0.000 1.009 149 L HN 0.360 nan 8.230 nan 0.000 0.447 150 G N 0.711 109.554 108.800 0.072 0.000 2.273 150 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.280 150 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.280 150 G C -0.087 174.870 174.900 0.095 0.000 1.047 150 G CA -0.011 45.123 45.100 0.057 0.000 0.869 150 G HN 0.249 nan 8.290 nan 0.000 0.502 151 F N 0.702 120.603 119.950 -0.081 0.000 2.361 151 F HA 0.675 5.202 4.527 -0.001 0.000 0.364 151 F C 0.248 175.984 175.800 -0.107 0.000 1.117 151 F CA -2.344 55.555 58.000 -0.168 0.000 1.071 151 F CB 1.594 40.373 39.000 -0.370 0.000 1.188 151 F HN 0.078 nan 8.300 nan 0.000 0.464 152 Q N 4.843 124.413 119.800 -0.384 0.000 2.348 152 Q HA 0.382 4.721 4.340 -0.001 0.000 0.251 152 Q C 0.501 175.966 176.000 -0.891 0.000 1.113 152 Q CA 0.119 55.672 55.803 -0.417 0.000 0.902 152 Q CB 0.650 29.242 28.738 -0.243 0.000 1.333 152 Q HN 0.889 nan 8.270 nan 0.000 0.457 153 G N 0.000 108.374 108.800 -0.710 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.729 45.100 -0.618 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925