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 2qie_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKQFEIVIEP IQTEQYREFT INEYQGAVVV FTGHVREWTK GVKTEYLEYE DATA SEQUENCE AYIPMAEKKL AQIGDEINEK WPGTITSIVH RIGPLQISDI AVLIAVSSPH DATA SEQUENCE RKDAYRANEY AIERIKEIVP IWKKEIWEDG SKWQGH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.219 176.300 -0.134 0.000 1.140 1 M CA 0.000 55.218 55.300 -0.137 0.000 0.988 1 M CB 0.000 32.436 32.600 -0.273 0.000 1.302 2 K N 2.728 123.070 120.400 -0.097 0.000 2.185 2 K HA 0.203 4.523 4.320 0.000 0.000 0.271 2 K C 0.622 177.072 176.600 -0.249 0.000 1.013 2 K CA -0.402 55.818 56.287 -0.113 0.000 0.943 2 K CB 1.472 33.954 32.500 -0.031 0.000 0.998 2 K HN 0.768 nan 8.250 nan 0.000 0.468 3 Q N 1.672 121.239 119.800 -0.389 0.000 2.096 3 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 3 Q C -0.610 174.914 176.000 -0.793 0.000 0.982 3 Q CA 1.588 56.934 55.803 -0.762 0.000 0.850 3 Q CB 0.164 28.524 28.738 -0.630 0.000 0.901 3 Q HN 0.451 nan 8.270 nan 0.000 0.422 4 F N 0.112 120.014 119.950 -0.080 0.000 2.477 4 F HA 0.483 5.010 4.527 0.000 0.000 0.335 4 F C -0.495 175.277 175.800 -0.048 0.000 1.130 4 F CA -0.797 57.169 58.000 -0.057 0.000 0.948 4 F CB 1.971 40.949 39.000 -0.037 0.000 1.154 4 F HN -0.081 nan 8.300 nan 0.000 0.439 5 E N 3.142 123.403 120.200 0.102 0.000 2.343 5 E HA 0.506 4.856 4.350 0.000 0.000 0.278 5 E C -1.638 174.983 176.600 0.034 0.000 0.910 5 E CA -0.712 55.719 56.400 0.051 0.000 0.757 5 E CB 2.207 31.929 29.700 0.037 0.000 1.218 5 E HN 0.369 nan 8.360 nan 0.000 0.435 6 I N 3.843 124.427 120.570 0.024 0.000 2.392 6 I HA 0.395 4.565 4.170 0.000 0.000 0.295 6 I C 0.146 176.281 176.117 0.029 0.000 0.985 6 I CA -0.713 60.599 61.300 0.021 0.000 1.221 6 I CB 0.952 38.953 38.000 0.001 0.000 1.366 6 I HN 0.395 nan 8.210 nan 0.000 0.467 7 V N 4.679 124.613 119.914 0.034 0.000 3.078 7 V HA 0.590 4.710 4.120 0.000 0.000 0.311 7 V C 0.352 176.471 176.094 0.041 0.000 1.138 7 V CA -0.667 61.654 62.300 0.035 0.000 1.007 7 V CB 2.287 34.129 31.823 0.032 0.000 1.045 7 V HN 0.736 nan 8.190 nan 0.000 0.432 8 I N -1.834 118.760 120.570 0.040 0.000 3.445 8 I HA 0.469 4.639 4.170 0.000 0.000 0.288 8 I C 0.873 177.010 176.117 0.033 0.000 1.198 8 I CA 0.124 61.451 61.300 0.045 0.000 1.417 8 I CB 0.142 38.170 38.000 0.048 0.000 1.205 8 I HN 0.680 nan 8.210 nan 0.000 0.448 9 E N 3.186 123.401 120.200 0.026 0.000 2.383 9 E HA 0.234 4.584 4.350 0.000 0.000 0.264 9 E C -2.189 174.419 176.600 0.014 0.000 1.050 9 E CA -1.936 54.476 56.400 0.019 0.000 0.896 9 E CB 0.207 29.916 29.700 0.016 0.000 0.982 9 E HN 0.155 nan 8.360 nan 0.000 0.424 10 P HA -0.079 nan 4.420 nan 0.000 0.265 10 P C -0.561 176.742 177.300 0.005 0.000 1.187 10 P CA 0.550 63.650 63.100 -0.000 0.000 0.766 10 P CB 0.311 32.012 31.700 0.001 0.000 0.820 11 I N 3.230 123.794 120.570 -0.010 0.000 2.517 11 I HA -0.008 4.162 4.170 0.000 0.000 0.285 11 I C 0.972 177.120 176.117 0.052 0.000 1.106 11 I CA 0.089 61.403 61.300 0.023 0.000 1.402 11 I CB 0.132 38.104 38.000 -0.046 0.000 1.399 11 I HN 0.143 nan 8.210 nan 0.000 0.535 12 Q N 5.920 125.776 119.800 0.094 0.000 2.349 12 Q HA 0.137 4.477 4.340 0.000 0.000 0.254 12 Q C 1.111 177.178 176.000 0.111 0.000 0.980 12 Q CA -0.166 55.672 55.803 0.058 0.000 0.924 12 Q CB 1.202 29.942 28.738 0.003 0.000 1.209 12 Q HN 0.833 nan 8.270 nan 0.000 0.445 13 T N -0.199 114.414 114.554 0.099 0.000 2.852 13 T HA -0.121 4.229 4.350 0.000 0.000 0.256 13 T C 1.122 175.905 174.700 0.138 0.000 1.038 13 T CA 0.897 63.094 62.100 0.161 0.000 1.141 13 T CB 0.067 68.980 68.868 0.076 0.000 0.869 13 T HN 0.436 nan 8.240 nan 0.000 0.439 14 E N 2.355 122.583 120.200 0.047 0.000 2.114 14 E HA -0.289 4.061 4.350 0.000 0.000 0.199 14 E C 2.406 179.001 176.600 -0.009 0.000 1.008 14 E CA 1.941 58.353 56.400 0.020 0.000 0.810 14 E CB -0.602 29.097 29.700 -0.002 0.000 0.739 14 E HN 0.907 nan 8.360 nan 0.000 0.456 15 Q N -0.009 119.730 119.800 -0.101 0.000 2.181 15 Q HA -0.229 4.111 4.340 0.000 0.000 0.205 15 Q C 1.631 177.505 176.000 -0.211 0.000 0.980 15 Q CA 1.537 57.219 55.803 -0.202 0.000 0.862 15 Q CB -0.553 27.973 28.738 -0.353 0.000 0.905 15 Q HN 0.466 nan 8.270 nan 0.000 0.429 16 Y N 1.113 121.410 120.300 -0.005 0.000 2.200 16 Y HA -0.114 4.436 4.550 0.000 0.000 0.290 16 Y C 2.775 178.712 175.900 0.062 0.000 1.137 16 Y CA 1.425 59.523 58.100 -0.005 0.000 1.163 16 Y CB -0.176 38.252 38.460 -0.053 0.000 0.988 16 Y HN 0.088 nan 8.280 nan 0.000 0.518 17 R N 0.766 121.367 120.500 0.168 0.000 2.083 17 R HA -0.192 4.148 4.340 0.000 0.000 0.237 17 R C 1.854 178.203 176.300 0.082 0.000 1.137 17 R CA 1.867 58.029 56.100 0.102 0.000 0.951 17 R CB -0.120 30.216 30.300 0.059 0.000 0.851 17 R HN 0.254 nan 8.270 nan 0.000 0.434 18 E N 0.058 120.294 120.200 0.060 0.000 2.153 18 E HA -0.210 4.140 4.350 0.000 0.000 0.194 18 E C 1.653 178.285 176.600 0.053 0.000 0.988 18 E CA 0.960 57.380 56.400 0.034 0.000 0.811 18 E CB -0.385 29.320 29.700 0.009 0.000 0.746 18 E HN 0.394 nan 8.360 nan 0.000 0.466 19 F N 2.058 121.977 119.950 -0.052 0.000 2.186 19 F HA -0.174 4.353 4.527 0.000 0.000 0.299 19 F C 2.405 178.188 175.800 -0.029 0.000 1.090 19 F CA 2.010 59.980 58.000 -0.051 0.000 1.307 19 F CB -0.264 38.698 39.000 -0.065 0.000 1.019 19 F HN 0.011 nan 8.300 nan 0.000 0.489 20 T N -1.351 113.226 114.554 0.039 0.000 3.088 20 T HA 0.123 4.473 4.350 0.000 0.000 0.259 20 T C 0.877 175.526 174.700 -0.085 0.000 1.122 20 T CA 0.161 62.236 62.100 -0.043 0.000 1.095 20 T CB -0.825 68.089 68.868 0.076 0.000 0.930 20 T HN 0.149 nan 8.240 nan 0.000 0.508 21 I N 3.340 123.865 120.570 -0.076 0.000 2.428 21 I HA 0.398 4.568 4.170 0.000 0.000 0.289 21 I C -0.020 176.053 176.117 -0.072 0.000 1.019 21 I CA -0.661 60.604 61.300 -0.058 0.000 1.351 21 I CB 0.792 38.767 38.000 -0.040 0.000 1.412 21 I HN 0.468 nan 8.210 nan 0.000 0.513 22 N N 3.264 121.938 118.700 -0.043 0.000 3.106 22 N HA 0.110 4.850 4.740 0.000 0.000 0.253 22 N C 0.214 175.695 175.510 -0.048 0.000 1.506 22 N CA -0.863 52.168 53.050 -0.032 0.000 0.876 22 N CB 0.358 38.852 38.487 0.012 0.000 1.452 22 N HN 0.481 nan 8.380 nan 0.000 0.542 23 E N -0.368 119.760 120.200 -0.121 0.000 2.273 23 E HA -0.253 4.097 4.350 0.000 0.000 0.198 23 E C 0.271 176.677 176.600 -0.323 0.000 1.002 23 E CA 1.578 57.824 56.400 -0.257 0.000 0.828 23 E CB -0.548 28.925 29.700 -0.378 0.000 0.747 23 E HN 0.753 nan 8.360 nan 0.000 0.491 24 Y N 1.105 121.370 120.300 -0.058 0.000 2.490 24 Y HA 0.079 4.629 4.550 0.000 0.000 0.285 24 Y C 1.169 177.014 175.900 -0.092 0.000 1.117 24 Y CA 0.186 58.246 58.100 -0.065 0.000 1.262 24 Y CB 0.328 38.757 38.460 -0.052 0.000 1.043 24 Y HN -0.074 nan 8.280 nan 0.000 0.553 25 Q N 0.387 120.212 119.800 0.042 0.000 2.279 25 Q HA 0.247 4.587 4.340 0.000 0.000 0.256 25 Q C 0.927 176.893 176.000 -0.057 0.000 0.937 25 Q CA 0.240 56.034 55.803 -0.016 0.000 0.933 25 Q CB 1.552 30.283 28.738 -0.012 0.000 1.189 25 Q HN 0.429 nan 8.270 nan 0.000 0.417 26 G N 0.807 109.553 108.800 -0.089 0.000 2.921 26 G HA2 0.371 4.331 3.960 0.000 0.000 0.213 26 G HA3 0.371 4.331 3.960 0.000 0.000 0.213 26 G C 0.126 174.997 174.900 -0.049 0.000 1.143 26 G CA 0.466 45.519 45.100 -0.079 0.000 0.764 26 G HN 0.616 nan 8.290 nan 0.000 0.542 27 A N -0.124 122.664 122.820 -0.054 0.000 2.422 27 A HA 0.744 5.064 4.320 0.000 0.000 0.302 27 A C -1.428 176.109 177.584 -0.079 0.000 1.041 27 A CA -0.431 51.569 52.037 -0.062 0.000 0.708 27 A CB 2.193 21.156 19.000 -0.062 0.000 1.257 27 A HN 0.346 nan 8.150 nan 0.000 0.414 28 V N 1.654 121.514 119.914 -0.091 0.000 2.709 28 V HA 0.629 4.749 4.120 0.000 0.000 0.308 28 V C -0.596 175.412 176.094 -0.144 0.000 1.062 28 V CA -0.647 61.598 62.300 -0.091 0.000 0.901 28 V CB 1.758 33.557 31.823 -0.041 0.000 1.003 28 V HN 0.707 nan 8.190 nan 0.000 0.425 29 V N 4.413 124.230 119.914 -0.163 0.000 2.540 29 V HA 0.601 4.721 4.120 0.000 0.000 0.302 29 V C -0.587 175.474 176.094 -0.055 0.000 1.035 29 V CA -0.528 61.663 62.300 -0.181 0.000 0.873 29 V CB 2.153 33.778 31.823 -0.331 0.000 0.992 29 V HN 0.640 nan 8.190 nan 0.000 0.428 30 V N 5.455 125.368 119.914 -0.003 0.000 2.443 30 V HA 0.448 4.568 4.120 0.000 0.000 0.293 30 V C -0.729 175.426 176.094 0.103 0.000 1.021 30 V CA -0.583 61.744 62.300 0.044 0.000 0.848 30 V CB 1.635 33.474 31.823 0.028 0.000 0.998 30 V HN 0.718 nan 8.190 nan 0.000 0.424 31 F N 4.733 124.667 119.950 -0.027 0.000 2.408 31 F HA 0.732 5.259 4.527 0.000 0.000 0.344 31 F C 0.479 176.259 175.800 -0.034 0.000 1.112 31 F CA -0.118 57.876 58.000 -0.010 0.000 1.096 31 F CB 1.641 40.633 39.000 -0.013 0.000 1.129 31 F HN 0.570 nan 8.300 nan 0.000 0.486 32 T N 2.490 116.599 114.554 -0.743 0.000 2.824 32 T HA 0.670 5.020 4.350 0.000 0.000 0.282 32 T C -0.153 173.919 174.700 -1.045 0.000 0.993 32 T CA -0.728 60.947 62.100 -0.709 0.000 0.967 32 T CB 1.299 69.965 68.868 -0.338 0.000 0.960 32 T HN 0.947 nan 8.240 nan 0.000 0.441 33 G N 2.339 110.652 108.800 -0.812 0.000 2.319 33 G HA2 0.520 4.480 3.960 0.000 0.000 0.308 33 G HA3 0.520 4.480 3.960 0.000 0.000 0.308 33 G C -0.503 174.195 174.900 -0.337 0.000 1.117 33 G CA -0.554 44.306 45.100 -0.400 0.000 0.903 33 G HN 0.849 nan 8.290 nan 0.000 0.436 34 H N 1.366 120.351 119.070 -0.141 0.000 2.529 34 H HA 0.241 4.797 4.556 0.000 0.000 0.348 34 H C -0.334 174.991 175.328 -0.005 0.000 1.152 34 H CA -0.707 55.297 56.048 -0.074 0.000 1.202 34 H CB 2.518 32.238 29.762 -0.071 0.000 1.562 34 H HN 0.198 nan 8.280 nan 0.000 0.515 35 V N 3.591 123.578 119.914 0.122 0.000 2.458 35 V HA -0.040 4.080 4.120 0.000 0.000 0.287 35 V C 0.929 177.077 176.094 0.090 0.000 1.009 35 V CA 0.404 62.766 62.300 0.104 0.000 1.091 35 V CB -0.199 31.678 31.823 0.090 0.000 0.960 35 V HN 0.542 nan 8.190 nan 0.000 0.476 36 R N 3.804 124.352 120.500 0.079 0.000 2.357 36 R HA 0.197 4.537 4.340 0.000 0.000 0.296 36 R C 1.156 177.468 176.300 0.021 0.000 1.052 36 R CA -0.340 55.804 56.100 0.073 0.000 0.988 36 R CB 0.870 31.228 30.300 0.097 0.000 1.025 36 R HN 0.877 nan 8.270 nan 0.000 0.469 37 E N 3.549 123.749 120.200 0.000 0.000 2.086 37 E HA -0.063 4.287 4.350 0.000 0.000 0.190 37 E C -0.610 175.805 176.600 -0.308 0.000 0.975 37 E CA 0.609 56.901 56.400 -0.181 0.000 0.813 37 E CB 0.194 29.762 29.700 -0.221 0.000 0.768 37 E HN 0.543 nan 8.360 nan 0.000 0.457 38 W N 0.773 122.105 121.300 0.053 0.000 2.361 38 W HA 0.346 5.006 4.660 0.000 0.000 0.314 38 W C -1.084 175.468 176.519 0.055 0.000 1.041 38 W CA -0.739 56.638 57.345 0.054 0.000 1.241 38 W CB 1.998 31.481 29.460 0.039 0.000 1.279 38 W HN -0.252 nan 8.180 nan 0.000 0.436 39 T N 4.047 118.774 114.554 0.289 0.000 2.892 39 T HA 0.207 4.558 4.350 0.000 0.000 0.311 39 T C -0.040 174.773 174.700 0.187 0.000 1.033 39 T CA -0.999 61.220 62.100 0.199 0.000 0.991 39 T CB 0.990 69.947 68.868 0.148 0.000 0.981 39 T HN 0.412 nan 8.240 nan 0.000 0.457 40 K N 2.020 122.512 120.400 0.153 0.000 3.077 40 K HA -0.278 4.042 4.320 0.000 0.000 0.264 40 K C 1.200 177.873 176.600 0.123 0.000 1.008 40 K CA 0.843 57.194 56.287 0.107 0.000 0.740 40 K CB -1.591 30.955 32.500 0.078 0.000 1.273 40 K HN 1.321 nan 8.250 nan 0.000 0.477 41 G N -1.550 107.362 108.800 0.187 0.000 2.253 41 G HA2 -0.320 3.640 3.960 0.000 0.000 0.251 41 G HA3 -0.320 3.640 3.960 0.000 0.000 0.251 41 G C 0.177 175.306 174.900 0.382 0.000 0.998 41 G CA 0.140 45.366 45.100 0.210 0.000 0.621 41 G HN 0.249 nan 8.290 nan 0.000 0.524 42 V N 1.609 121.704 119.914 0.302 0.000 2.465 42 V HA 0.531 4.651 4.120 0.000 0.000 0.279 42 V C 0.633 176.829 176.094 0.170 0.000 1.045 42 V CA -0.215 62.210 62.300 0.209 0.000 0.938 42 V CB 1.643 33.525 31.823 0.098 0.000 0.986 42 V HN 0.457 nan 8.190 nan 0.000 0.467 43 K N 2.802 123.174 120.400 -0.048 0.000 2.130 43 K HA 0.529 4.849 4.320 0.000 0.000 0.268 43 K C -0.471 176.044 176.600 -0.142 0.000 0.983 43 K CA -0.293 55.687 56.287 -0.511 0.000 0.893 43 K CB 1.171 33.179 32.500 -0.820 0.000 1.066 43 K HN 0.764 nan 8.250 nan 0.000 0.450 44 T N 3.357 117.753 114.554 -0.263 0.000 2.829 44 T HA 0.187 4.537 4.350 0.000 0.000 0.280 44 T C 0.378 174.959 174.700 -0.197 0.000 0.999 44 T CA -0.805 61.181 62.100 -0.189 0.000 0.983 44 T CB 1.608 70.365 68.868 -0.184 0.000 0.968 44 T HN 0.605 nan 8.240 nan 0.000 0.446 45 E N 1.672 121.783 120.200 -0.147 0.000 2.057 45 E HA 0.103 4.453 4.350 0.000 0.000 0.190 45 E C 0.142 176.796 176.600 0.090 0.000 0.969 45 E CA 1.043 57.428 56.400 -0.024 0.000 0.812 45 E CB 0.283 30.019 29.700 0.060 0.000 0.777 45 E HN 0.830 nan 8.360 nan 0.000 0.455 46 Y N -1.976 118.219 120.300 -0.174 0.000 2.725 46 Y HA 0.584 5.135 4.550 0.000 0.000 0.333 46 Y C -1.542 174.230 175.900 -0.213 0.000 1.242 46 Y CA -1.308 56.702 58.100 -0.151 0.000 1.059 46 Y CB 0.849 39.242 38.460 -0.111 0.000 1.306 46 Y HN -0.254 nan 8.280 nan 0.000 0.454 47 L N 1.957 123.047 121.223 -0.222 0.000 2.365 47 L HA 0.554 4.894 4.340 0.000 0.000 0.273 47 L C -0.848 175.880 176.870 -0.237 0.000 1.000 47 L CA -0.834 53.762 54.840 -0.407 0.000 0.819 47 L CB 2.176 44.052 42.059 -0.305 0.000 1.284 47 L HN 0.712 nan 8.230 nan 0.000 0.418 48 E N 1.323 121.278 120.200 -0.408 0.000 2.175 48 E HA 0.435 4.785 4.350 0.000 0.000 0.278 48 E C -1.694 174.789 176.600 -0.195 0.000 0.969 48 E CA -0.405 55.897 56.400 -0.165 0.000 0.796 48 E CB 1.524 31.116 29.700 -0.180 0.000 1.104 48 E HN 0.295 nan 8.360 nan 0.000 0.395 49 Y N 1.587 121.964 120.300 0.129 0.000 2.429 49 Y HA 0.287 4.837 4.550 0.000 0.000 0.342 49 Y C 0.167 176.234 175.900 0.277 0.000 1.004 49 Y CA -0.608 57.628 58.100 0.227 0.000 1.075 49 Y CB 1.726 40.302 38.460 0.193 0.000 1.214 49 Y HN 0.495 nan 8.280 nan 0.000 0.455 50 E N 1.532 122.058 120.200 0.543 0.000 2.433 50 E HA 0.958 5.308 4.350 0.000 0.000 0.273 50 E C -1.826 175.040 176.600 0.442 0.000 0.950 50 E CA -1.486 55.171 56.400 0.428 0.000 0.796 50 E CB 2.519 32.446 29.700 0.379 0.000 1.330 50 E HN 0.594 nan 8.360 nan 0.000 0.455 51 A N 0.745 123.778 122.820 0.356 0.000 2.604 51 A HA 0.387 4.707 4.320 0.000 0.000 0.295 51 A C -2.091 175.715 177.584 0.369 0.000 1.067 51 A CA -0.754 51.444 52.037 0.267 0.000 0.683 51 A CB 1.281 20.294 19.000 0.021 0.000 1.281 51 A HN 0.611 nan 8.150 nan 0.000 0.407 52 Y N 3.667 124.093 120.300 0.211 0.000 2.616 52 Y HA 0.344 4.894 4.550 0.000 0.000 0.350 52 Y C 0.943 176.867 175.900 0.040 0.000 1.119 52 Y CA -1.159 57.025 58.100 0.141 0.000 1.467 52 Y CB -0.484 38.079 38.460 0.172 0.000 1.287 52 Y HN 0.565 nan 8.280 nan 0.000 0.504 53 I N 6.758 127.410 120.570 0.136 0.000 2.099 53 I HA -0.219 3.951 4.170 0.000 0.000 0.239 53 I C -0.321 175.713 176.117 -0.139 0.000 1.066 53 I CA 1.087 62.382 61.300 -0.009 0.000 1.324 53 I CB -1.153 36.873 38.000 0.043 0.000 1.037 53 I HN 0.402 nan 8.210 nan 0.000 0.401 54 P HA -0.216 nan 4.420 nan 0.000 0.218 54 P C 1.809 178.907 177.300 -0.336 0.000 1.148 54 P CA 1.750 64.710 63.100 -0.232 0.000 0.822 54 P CB -0.118 31.463 31.700 -0.198 0.000 0.784 55 M N -0.553 118.681 119.600 -0.610 0.000 2.156 55 M HA -0.014 4.466 4.480 0.000 0.000 0.264 55 M C 2.111 178.249 176.300 -0.270 0.000 1.067 55 M CA 1.723 56.737 55.300 -0.476 0.000 1.131 55 M CB -0.379 31.837 32.600 -0.640 0.000 1.368 55 M HN -0.116 nan 8.290 nan 0.000 0.416 56 A N 0.405 123.079 122.820 -0.243 0.000 1.902 56 A HA -0.192 4.128 4.320 0.000 0.000 0.217 56 A C 1.835 179.331 177.584 -0.146 0.000 1.181 56 A CA 1.925 53.851 52.037 -0.184 0.000 0.623 56 A CB -0.811 18.080 19.000 -0.181 0.000 0.818 56 A HN 0.668 nan 8.150 nan 0.000 0.443 57 E N -0.270 119.858 120.200 -0.120 0.000 2.153 57 E HA -0.174 4.176 4.350 0.000 0.000 0.194 57 E C 1.977 178.516 176.600 -0.103 0.000 0.988 57 E CA 1.153 57.513 56.400 -0.067 0.000 0.811 57 E CB -0.128 29.555 29.700 -0.029 0.000 0.746 57 E HN 0.582 nan 8.360 nan 0.000 0.466 58 K N 0.575 120.896 120.400 -0.131 0.000 2.097 58 K HA -0.082 4.238 4.320 0.000 0.000 0.205 58 K C 2.058 178.554 176.600 -0.173 0.000 1.050 58 K CA 0.739 56.943 56.287 -0.139 0.000 0.938 58 K CB 0.153 32.578 32.500 -0.125 0.000 0.718 58 K HN -0.089 nan 8.250 nan 0.000 0.442 59 K N 0.964 121.263 120.400 -0.169 0.000 2.062 59 K HA -0.027 4.293 4.320 0.000 0.000 0.205 59 K C 2.160 178.633 176.600 -0.211 0.000 1.051 59 K CA 0.848 57.036 56.287 -0.166 0.000 0.941 59 K CB -0.291 32.121 32.500 -0.146 0.000 0.719 59 K HN 0.141 nan 8.250 nan 0.000 0.440 60 L N 0.769 121.858 121.223 -0.223 0.000 2.013 60 L HA -0.222 4.118 4.340 0.000 0.000 0.212 60 L C 2.588 179.005 176.870 -0.754 0.000 1.073 60 L CA 1.562 56.231 54.840 -0.284 0.000 0.753 60 L CB -0.758 41.246 42.059 -0.090 0.000 0.890 60 L HN 0.118 nan 8.230 nan 0.000 0.432 61 A N -0.718 121.571 122.820 -0.886 0.000 1.940 61 A HA -0.290 4.031 4.320 0.000 0.000 0.219 61 A C 2.288 179.514 177.584 -0.595 0.000 1.176 61 A CA 1.952 53.300 52.037 -1.149 0.000 0.631 61 A CB -0.596 18.122 19.000 -0.471 0.000 0.814 61 A HN 0.550 nan 8.150 nan 0.000 0.446 62 Q N -0.362 119.231 119.800 -0.344 0.000 2.079 62 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 62 Q C 1.957 177.885 176.000 -0.119 0.000 0.974 62 Q CA 1.556 57.254 55.803 -0.175 0.000 0.840 62 Q CB -0.233 28.431 28.738 -0.122 0.000 0.898 62 Q HN 0.717 nan 8.270 nan 0.000 0.430 63 I N 0.464 120.947 120.570 -0.146 0.000 2.226 63 I HA -0.213 3.957 4.170 0.000 0.000 0.245 63 I C 2.365 178.515 176.117 0.055 0.000 1.100 63 I CA 1.081 62.375 61.300 -0.009 0.000 1.374 63 I CB -0.708 37.269 38.000 -0.037 0.000 1.057 63 I HN 0.359 nan 8.210 nan 0.000 0.413 64 G N 0.803 109.543 108.800 -0.100 0.000 2.476 64 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 64 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 64 G C 1.263 176.240 174.900 0.129 0.000 1.164 64 G CA 1.289 46.456 45.100 0.111 0.000 0.768 64 G HN 0.313 nan 8.290 nan 0.000 0.560 65 D N 0.566 120.985 120.400 0.032 0.000 2.097 65 D HA -0.052 4.588 4.640 0.000 0.000 0.197 65 D C 2.421 178.762 176.300 0.069 0.000 0.984 65 D CA 0.999 55.029 54.000 0.050 0.000 0.826 65 D CB -0.352 40.452 40.800 0.007 0.000 0.973 65 D HN 0.470 nan 8.370 nan 0.000 0.460 66 E N 0.366 120.618 120.200 0.087 0.000 2.085 66 E HA -0.140 4.211 4.350 0.000 0.000 0.194 66 E C 2.357 179.016 176.600 0.098 0.000 0.994 66 E CA 0.564 57.026 56.400 0.103 0.000 0.801 66 E CB -0.081 29.751 29.700 0.220 0.000 0.743 66 E HN 0.302 nan 8.360 nan 0.000 0.453 67 I N 1.392 122.094 120.570 0.219 0.000 2.226 67 I HA -0.269 3.901 4.170 0.000 0.000 0.245 67 I C 2.345 178.615 176.117 0.256 0.000 1.100 67 I CA 0.638 62.135 61.300 0.328 0.000 1.374 67 I CB -0.319 37.882 38.000 0.336 0.000 1.057 67 I HN 0.134 nan 8.210 nan 0.000 0.413 68 N N 0.971 119.772 118.700 0.168 0.000 2.149 68 N HA -0.204 4.536 4.740 0.000 0.000 0.188 68 N C 1.696 177.241 175.510 0.057 0.000 1.019 68 N CA 1.484 54.605 53.050 0.118 0.000 0.857 68 N CB 0.005 38.550 38.487 0.096 0.000 0.997 68 N HN 0.443 nan 8.380 nan 0.000 0.426 69 E N -0.167 120.040 120.200 0.011 0.000 2.122 69 E HA -0.022 4.328 4.350 0.000 0.000 0.190 69 E C 1.624 178.132 176.600 -0.153 0.000 0.977 69 E CA 0.615 56.981 56.400 -0.057 0.000 0.820 69 E CB 0.160 29.822 29.700 -0.062 0.000 0.770 69 E HN 0.365 nan 8.360 nan 0.000 0.462 70 K N -0.412 119.834 120.400 -0.258 0.000 2.211 70 K HA 0.015 4.335 4.320 0.000 0.000 0.201 70 K C 0.469 176.628 176.600 -0.736 0.000 1.052 70 K CA 0.494 56.398 56.287 -0.638 0.000 0.973 70 K CB 0.491 32.314 32.500 -1.129 0.000 0.766 70 K HN 0.104 nan 8.250 nan 0.000 0.466 71 W N 2.484 123.742 121.300 -0.070 0.000 2.319 71 W HA 0.293 4.953 4.660 0.000 0.000 0.288 71 W C -2.828 173.683 176.519 -0.014 0.000 0.959 71 W CA -2.369 54.956 57.345 -0.034 0.000 1.784 71 W CB 0.462 29.906 29.460 -0.027 0.000 1.848 71 W HN -0.167 nan 8.180 nan 0.000 0.408 72 P HA 0.163 nan 4.420 nan 0.000 0.268 72 P C 1.018 178.369 177.300 0.085 0.000 1.205 72 P CA 1.469 64.614 63.100 0.075 0.000 0.771 72 P CB 0.993 32.707 31.700 0.023 0.000 0.858 73 G N 0.975 109.808 108.800 0.054 0.000 2.213 73 G HA2 -0.200 3.760 3.960 0.000 0.000 0.226 73 G HA3 -0.200 3.760 3.960 0.000 0.000 0.226 73 G C 0.315 175.242 174.900 0.046 0.000 0.992 73 G CA 0.229 45.348 45.100 0.033 0.000 0.632 73 G HN 0.818 nan 8.290 nan 0.000 0.511 74 T N -0.338 114.265 114.554 0.083 0.000 2.904 74 T HA 0.723 5.073 4.350 0.000 0.000 0.290 74 T C 0.183 174.927 174.700 0.073 0.000 1.018 74 T CA -0.419 61.727 62.100 0.077 0.000 1.075 74 T CB 2.135 71.067 68.868 0.106 0.000 0.986 74 T HN 0.565 nan 8.240 nan 0.000 0.523 75 I N 1.569 122.175 120.570 0.060 0.000 2.498 75 I HA 0.406 4.576 4.170 0.000 0.000 0.290 75 I C -0.260 175.927 176.117 0.116 0.000 1.032 75 I CA -0.846 60.500 61.300 0.076 0.000 1.073 75 I CB 2.482 40.483 38.000 0.002 0.000 1.251 75 I HN 0.722 nan 8.210 nan 0.000 0.426 76 T N 3.211 117.870 114.554 0.175 0.000 2.861 76 T HA 0.427 4.777 4.350 0.000 0.000 0.287 76 T C -0.670 174.064 174.700 0.058 0.000 1.003 76 T CA -0.678 61.525 62.100 0.171 0.000 0.977 76 T CB 1.875 70.908 68.868 0.275 0.000 0.996 76 T HN 0.503 nan 8.240 nan 0.000 0.448 77 S N 2.315 118.011 115.700 -0.007 0.000 2.557 77 S HA 0.788 5.258 4.470 0.000 0.000 0.291 77 S C -1.122 173.381 174.600 -0.161 0.000 1.116 77 S CA -0.708 57.337 58.200 -0.259 0.000 0.992 77 S CB 0.339 63.451 63.200 -0.146 0.000 1.028 77 S HN 0.593 nan 8.310 nan 0.000 0.484 78 I N 3.722 124.188 120.570 -0.172 0.000 2.582 78 I HA 0.643 4.813 4.170 0.000 0.000 0.292 78 I C -0.808 175.223 176.117 -0.144 0.000 1.066 78 I CA -1.010 60.255 61.300 -0.058 0.000 1.053 78 I CB 2.113 40.224 38.000 0.184 0.000 1.241 78 I HN 0.395 nan 8.210 nan 0.000 0.421 79 V N 5.426 125.173 119.914 -0.279 0.000 2.841 79 V HA 0.560 4.681 4.120 0.000 0.000 0.310 79 V C -1.568 174.438 176.094 -0.147 0.000 1.090 79 V CA -0.227 61.937 62.300 -0.228 0.000 0.930 79 V CB 2.290 33.868 31.823 -0.407 0.000 1.014 79 V HN 0.759 nan 8.190 nan 0.000 0.425 80 H N 5.529 124.505 119.070 -0.156 0.000 2.689 80 H HA 0.490 5.046 4.556 0.000 0.000 0.346 80 H C -0.534 174.697 175.328 -0.162 0.000 1.037 80 H CA -0.560 55.381 56.048 -0.178 0.000 1.234 80 H CB 1.739 31.401 29.762 -0.167 0.000 1.572 80 H HN 0.814 nan 8.280 nan 0.000 0.524 81 R N 4.433 124.918 120.500 -0.025 0.000 2.490 81 R HA 0.411 4.751 4.340 0.000 0.000 0.278 81 R C 0.075 176.421 176.300 0.078 0.000 1.069 81 R CA -0.363 55.739 56.100 0.004 0.000 1.080 81 R CB 0.506 30.760 30.300 -0.077 0.000 1.030 81 R HN 0.658 nan 8.270 nan 0.000 0.491 82 I N -0.439 120.188 120.570 0.095 0.000 3.206 82 I HA 0.837 5.007 4.170 0.000 0.000 0.313 82 I C 0.288 176.520 176.117 0.192 0.000 1.103 82 I CA -0.575 60.827 61.300 0.169 0.000 0.985 82 I CB 1.929 40.022 38.000 0.156 0.000 1.240 82 I HN 0.820 nan 8.210 nan 0.000 0.464 83 G N 1.726 110.677 108.800 0.251 0.000 2.587 83 G HA2 -0.084 3.876 3.960 0.000 0.000 0.212 83 G HA3 -0.084 3.876 3.960 0.000 0.000 0.212 83 G C -3.081 171.953 174.900 0.223 0.000 1.327 83 G CA -0.464 44.758 45.100 0.203 0.000 0.898 83 G HN 0.707 nan 8.290 nan 0.000 0.551 84 P HA 0.579 nan 4.420 nan 0.000 0.276 84 P C -0.848 176.559 177.300 0.179 0.000 1.230 84 P CA 0.031 63.254 63.100 0.205 0.000 0.776 84 P CB 1.338 33.104 31.700 0.110 0.000 0.888 85 L N 3.281 124.640 121.223 0.225 0.000 2.438 85 L HA 0.321 4.661 4.340 0.000 0.000 0.270 85 L C 0.179 177.140 176.870 0.151 0.000 0.972 85 L CA -0.526 54.416 54.840 0.169 0.000 0.831 85 L CB 1.915 44.105 42.059 0.219 0.000 1.273 85 L HN 0.281 nan 8.230 nan 0.000 0.405 86 Q N 2.572 122.425 119.800 0.088 0.000 2.256 86 Q HA 0.440 4.780 4.340 0.000 0.000 0.232 86 Q C -0.154 175.883 176.000 0.063 0.000 0.965 86 Q CA -0.949 54.893 55.803 0.066 0.000 0.908 86 Q CB 1.346 30.099 28.738 0.024 0.000 1.209 86 Q HN 0.316 nan 8.270 nan 0.000 0.489 87 I N 1.469 122.067 120.570 0.047 0.000 2.906 87 I HA -0.185 3.985 4.170 0.000 0.000 0.302 87 I C 0.945 177.097 176.117 0.058 0.000 1.220 87 I CA 0.921 62.246 61.300 0.041 0.000 1.441 87 I CB -0.894 37.118 38.000 0.020 0.000 1.336 87 I HN 0.782 nan 8.210 nan 0.000 0.565 88 S N 1.721 117.470 115.700 0.082 0.000 2.929 88 S HA -0.169 4.301 4.470 0.000 0.000 0.271 88 S C 0.315 175.016 174.600 0.169 0.000 1.295 88 S CA 0.982 59.258 58.200 0.126 0.000 1.277 88 S CB -1.192 62.053 63.200 0.076 0.000 1.557 88 S HN 0.780 nan 8.310 nan 0.000 0.666 89 D N 1.023 121.476 120.400 0.088 0.000 2.443 89 D HA 0.266 4.906 4.640 0.000 0.000 0.239 89 D C 0.606 176.862 176.300 -0.072 0.000 1.136 89 D CA 0.202 54.220 54.000 0.030 0.000 0.879 89 D CB 0.286 41.102 40.800 0.027 0.000 1.195 89 D HN 0.387 nan 8.370 nan 0.000 0.443 90 I N 2.015 122.464 120.570 -0.202 0.000 2.517 90 I HA 0.038 4.208 4.170 0.000 0.000 0.285 90 I C 1.270 177.199 176.117 -0.314 0.000 1.106 90 I CA -0.058 60.982 61.300 -0.433 0.000 1.402 90 I CB 1.129 38.877 38.000 -0.420 0.000 1.399 90 I HN 0.413 nan 8.210 nan 0.000 0.535 91 A N 6.142 128.742 122.820 -0.367 0.000 1.973 91 A HA 0.276 4.596 4.320 0.000 0.000 0.210 91 A C 0.622 177.770 177.584 -0.727 0.000 1.200 91 A CA 0.427 52.186 52.037 -0.464 0.000 0.707 91 A CB 0.556 19.316 19.000 -0.401 0.000 0.862 91 A HN 0.476 nan 8.150 nan 0.000 0.461 92 V N -0.496 119.066 119.914 -0.587 0.000 2.971 92 V HA 0.677 4.797 4.120 0.000 0.000 0.309 92 V C -1.972 173.920 176.094 -0.337 0.000 1.130 92 V CA -0.714 61.267 62.300 -0.532 0.000 0.964 92 V CB 2.071 33.613 31.823 -0.469 0.000 1.029 92 V HN 0.443 nan 8.190 nan 0.000 0.427 93 L N 6.240 127.297 121.223 -0.276 0.000 2.470 93 L HA 0.729 5.070 4.340 0.000 0.000 0.268 93 L C -1.570 175.202 176.870 -0.163 0.000 0.964 93 L CA -0.240 54.460 54.840 -0.233 0.000 0.839 93 L CB 1.743 43.594 42.059 -0.346 0.000 1.276 93 L HN 0.685 nan 8.230 nan 0.000 0.403 94 I N 4.705 125.272 120.570 -0.004 0.000 2.436 94 I HA 0.726 4.896 4.170 0.000 0.000 0.289 94 I C -0.315 175.819 176.117 0.028 0.000 1.010 94 I CA -0.499 60.813 61.300 0.021 0.000 1.098 94 I CB 2.070 40.124 38.000 0.089 0.000 1.266 94 I HN 0.681 nan 8.210 nan 0.000 0.434 95 A N 6.192 129.021 122.820 0.015 0.000 2.343 95 A HA 0.857 5.177 4.320 0.000 0.000 0.316 95 A C -1.039 176.571 177.584 0.043 0.000 1.104 95 A CA -0.532 51.529 52.037 0.040 0.000 0.768 95 A CB 1.466 20.516 19.000 0.083 0.000 1.213 95 A HN 0.432 nan 8.150 nan 0.000 0.456 96 V N 2.714 122.631 119.914 0.005 0.000 2.525 96 V HA 0.563 4.684 4.120 0.000 0.000 0.299 96 V C 0.257 176.329 176.094 -0.037 0.000 1.034 96 V CA -0.320 61.974 62.300 -0.011 0.000 0.863 96 V CB 1.731 33.519 31.823 -0.058 0.000 0.999 96 V HN 1.116 nan 8.190 nan 0.000 0.423 97 S N 3.385 119.079 115.700 -0.011 0.000 2.651 97 S HA 0.912 5.382 4.470 0.000 0.000 0.291 97 S C -0.295 174.292 174.600 -0.022 0.000 1.141 97 S CA -0.570 57.614 58.200 -0.027 0.000 1.027 97 S CB 1.997 65.188 63.200 -0.015 0.000 1.043 97 S HN 0.975 nan 8.310 nan 0.000 0.530 98 S N 0.535 116.218 115.700 -0.028 0.000 2.565 98 S HA 0.528 4.998 4.470 0.000 0.000 0.274 98 S C -2.621 171.957 174.600 -0.036 0.000 1.144 98 S CA -1.071 57.123 58.200 -0.010 0.000 0.849 98 S CB 1.107 64.306 63.200 -0.001 0.000 1.103 98 S HN 0.416 nan 8.310 nan 0.000 0.455 99 P HA -0.023 nan 4.420 nan 0.000 0.216 99 P C -0.073 176.979 177.300 -0.413 0.000 1.153 99 P CA 1.530 64.507 63.100 -0.206 0.000 0.858 99 P CB -0.022 31.580 31.700 -0.164 0.000 0.789 100 H N -3.032 116.068 119.070 0.050 0.000 2.834 100 H HA 0.265 4.822 4.556 0.000 0.000 0.369 100 H C 1.320 176.680 175.328 0.053 0.000 1.174 100 H CA -0.701 55.379 56.048 0.052 0.000 1.165 100 H CB 1.535 31.334 29.762 0.061 0.000 1.820 100 H HN -0.060 nan 8.280 nan 0.000 0.558 101 R N 0.618 121.244 120.500 0.209 0.000 2.092 101 R HA -0.038 4.302 4.340 0.000 0.000 0.231 101 R C 1.075 177.514 176.300 0.232 0.000 1.119 101 R CA 1.230 57.435 56.100 0.175 0.000 0.970 101 R CB -0.045 30.412 30.300 0.262 0.000 0.864 101 R HN 0.309 nan 8.270 nan 0.000 0.440 102 K N 0.694 121.229 120.400 0.225 0.000 2.097 102 K HA -0.096 4.224 4.320 0.000 0.000 0.205 102 K C 1.565 178.238 176.600 0.120 0.000 1.050 102 K CA 1.824 58.237 56.287 0.209 0.000 0.938 102 K CB -0.060 32.529 32.500 0.149 0.000 0.718 102 K HN 0.158 nan 8.250 nan 0.000 0.442 103 D N 0.414 120.865 120.400 0.084 0.000 2.144 103 D HA -0.121 4.519 4.640 0.000 0.000 0.199 103 D C 1.749 177.881 176.300 -0.281 0.000 0.984 103 D CA 1.264 55.220 54.000 -0.073 0.000 0.834 103 D CB -0.180 40.696 40.800 0.127 0.000 0.955 103 D HN 0.219 nan 8.370 nan 0.000 0.465 104 A N -0.103 122.634 122.820 -0.138 0.000 1.865 104 A HA -0.223 4.097 4.320 0.000 0.000 0.217 104 A C 2.091 179.532 177.584 -0.239 0.000 1.191 104 A CA 1.280 53.193 52.037 -0.207 0.000 0.623 104 A CB -1.224 17.643 19.000 -0.222 0.000 0.826 104 A HN 0.297 nan 8.150 nan 0.000 0.444 105 Y N -0.317 119.907 120.300 -0.126 0.000 2.128 105 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 105 Y C 2.851 178.640 175.900 -0.186 0.000 1.154 105 Y CA 1.685 59.721 58.100 -0.107 0.000 1.149 105 Y CB -0.097 38.334 38.460 -0.049 0.000 0.976 105 Y HN 0.151 nan 8.280 nan 0.000 0.505 106 R N -0.091 120.336 120.500 -0.122 0.000 2.066 106 R HA -0.091 4.250 4.340 0.000 0.000 0.232 106 R C 2.429 178.340 176.300 -0.649 0.000 1.131 106 R CA 1.192 57.126 56.100 -0.276 0.000 0.955 106 R CB -1.316 28.863 30.300 -0.200 0.000 0.851 106 R HN 0.373 nan 8.270 nan 0.000 0.432 107 A N 1.698 123.848 122.820 -1.117 0.000 1.933 107 A HA -0.173 4.147 4.320 0.000 0.000 0.218 107 A C 2.089 179.475 177.584 -0.329 0.000 1.175 107 A CA 1.486 52.869 52.037 -1.090 0.000 0.628 107 A CB -0.553 17.947 19.000 -0.834 0.000 0.814 107 A HN 0.304 nan 8.150 nan 0.000 0.444 108 N N -0.186 118.369 118.700 -0.242 0.000 2.142 108 N HA -0.177 4.563 4.740 0.000 0.000 0.186 108 N C 1.802 177.238 175.510 -0.123 0.000 1.023 108 N CA 1.668 54.648 53.050 -0.117 0.000 0.852 108 N CB -0.225 38.209 38.487 -0.089 0.000 0.998 108 N HN 0.702 nan 8.380 nan 0.000 0.424 109 E N -0.825 119.309 120.200 -0.110 0.000 2.150 109 E HA -0.213 4.137 4.350 0.000 0.000 0.193 109 E C 1.880 178.451 176.600 -0.049 0.000 0.985 109 E CA 0.659 56.995 56.400 -0.105 0.000 0.814 109 E CB -0.209 29.468 29.700 -0.038 0.000 0.752 109 E HN 0.445 nan 8.360 nan 0.000 0.466 110 Y N 0.681 120.915 120.300 -0.111 0.000 2.181 110 Y HA -0.214 4.336 4.550 0.000 0.000 0.288 110 Y C 2.027 177.913 175.900 -0.022 0.000 1.146 110 Y CA 1.792 59.888 58.100 -0.006 0.000 1.164 110 Y CB -0.498 38.036 38.460 0.122 0.000 0.982 110 Y HN 0.116 nan 8.280 nan 0.000 0.515 111 A N 0.303 123.115 122.820 -0.013 0.000 1.883 111 A HA -0.227 4.093 4.320 0.000 0.000 0.217 111 A C 2.220 179.701 177.584 -0.173 0.000 1.186 111 A CA 1.945 53.934 52.037 -0.079 0.000 0.624 111 A CB -1.268 17.745 19.000 0.022 0.000 0.822 111 A HN 0.587 nan 8.150 nan 0.000 0.444 112 I N 0.103 120.548 120.570 -0.209 0.000 2.286 112 I HA -0.190 3.980 4.170 0.000 0.000 0.248 112 I C 2.064 178.062 176.117 -0.198 0.000 1.115 112 I CA 1.727 62.880 61.300 -0.246 0.000 1.392 112 I CB -0.311 37.380 38.000 -0.514 0.000 1.065 112 I HN 0.341 nan 8.210 nan 0.000 0.418 113 E N 0.360 120.432 120.200 -0.214 0.000 2.106 113 E HA -0.179 4.171 4.350 0.000 0.000 0.192 113 E C 2.236 178.702 176.600 -0.223 0.000 0.984 113 E CA 0.754 57.044 56.400 -0.184 0.000 0.806 113 E CB -0.278 29.327 29.700 -0.159 0.000 0.750 113 E HN 0.479 nan 8.360 nan 0.000 0.458 114 R N 0.557 120.859 120.500 -0.330 0.000 2.075 114 R HA 0.052 4.392 4.340 0.000 0.000 0.226 114 R C 2.547 178.733 176.300 -0.189 0.000 1.114 114 R CA 0.365 56.279 56.100 -0.310 0.000 0.972 114 R CB -0.760 29.280 30.300 -0.433 0.000 0.869 114 R HN 0.236 nan 8.270 nan 0.000 0.437 115 I N 1.392 121.870 120.570 -0.154 0.000 2.113 115 I HA -0.349 3.821 4.170 0.000 0.000 0.242 115 I C 2.198 178.257 176.117 -0.097 0.000 1.064 115 I CA 1.666 62.906 61.300 -0.101 0.000 1.320 115 I CB -0.290 37.686 38.000 -0.040 0.000 1.028 115 I HN 0.124 nan 8.210 nan 0.000 0.406 116 K N 0.214 120.566 120.400 -0.080 0.000 2.280 116 K HA -0.190 4.131 4.320 0.000 0.000 0.202 116 K C 1.901 178.446 176.600 -0.092 0.000 1.047 116 K CA 1.281 57.533 56.287 -0.058 0.000 0.942 116 K CB -0.099 32.384 32.500 -0.028 0.000 0.739 116 K HN 0.480 nan 8.250 nan 0.000 0.457 117 E N 0.250 120.379 120.200 -0.118 0.000 2.075 117 E HA -0.044 4.306 4.350 0.000 0.000 0.190 117 E C 1.919 178.454 176.600 -0.108 0.000 0.969 117 E CA 1.023 57.351 56.400 -0.119 0.000 0.815 117 E CB 0.229 29.857 29.700 -0.121 0.000 0.776 117 E HN 0.383 nan 8.360 nan 0.000 0.457 118 I N -2.770 117.729 120.570 -0.118 0.000 4.288 118 I HA 0.198 4.368 4.170 0.000 0.000 0.331 118 I C 0.117 176.154 176.117 -0.135 0.000 1.322 118 I CA -0.270 60.966 61.300 -0.108 0.000 1.149 118 I CB 0.950 38.894 38.000 -0.093 0.000 1.112 118 I HN -0.282 nan 8.210 nan 0.000 0.403 119 V N 4.465 124.277 119.914 -0.170 0.000 2.488 119 V HA 0.271 4.392 4.120 0.000 0.000 0.277 119 V C -2.042 173.848 176.094 -0.341 0.000 1.046 119 V CA -1.075 61.095 62.300 -0.217 0.000 0.986 119 V CB 0.321 32.023 31.823 -0.202 0.000 0.989 119 V HN 0.150 nan 8.190 nan 0.000 0.475 120 P HA 0.313 nan 4.420 nan 0.000 0.252 120 P C -0.621 176.067 177.300 -1.020 0.000 1.694 120 P CA 0.512 63.226 63.100 -0.644 0.000 1.163 120 P CB -0.306 31.289 31.700 -0.175 0.000 1.934 121 I N 1.492 121.357 120.570 -1.175 0.000 2.686 121 I HA 0.509 4.679 4.170 0.000 0.000 0.295 121 I C -0.348 175.264 176.117 -0.842 0.000 1.114 121 I CA -0.698 60.097 61.300 -0.841 0.000 1.038 121 I CB 2.484 40.157 38.000 -0.546 0.000 1.238 121 I HN 0.081 nan 8.210 nan 0.000 0.420 122 W N 3.602 124.996 121.300 0.157 0.000 2.882 122 W HA 0.553 5.213 4.660 0.000 0.000 0.345 122 W C -0.537 176.188 176.519 0.342 0.000 1.125 122 W CA -0.844 56.633 57.345 0.220 0.000 1.167 122 W CB 2.130 31.622 29.460 0.054 0.000 1.431 122 W HN 0.230 nan 8.180 nan 0.000 0.543 123 K N 2.068 122.756 120.400 0.480 0.000 2.397 123 K HA 0.325 4.645 4.320 0.000 0.000 0.253 123 K C -1.031 175.511 176.600 -0.097 0.000 0.932 123 K CA -0.652 55.597 56.287 -0.063 0.000 0.795 123 K CB 2.249 34.642 32.500 -0.178 0.000 1.159 123 K HN 0.390 nan 8.250 nan 0.000 0.424 124 K N 3.407 123.443 120.400 -0.608 0.000 2.339 124 K HA 0.176 4.496 4.320 0.000 0.000 0.264 124 K C -0.796 175.320 176.600 -0.806 0.000 0.986 124 K CA -0.540 55.183 56.287 -0.940 0.000 0.866 124 K CB 1.161 32.717 32.500 -1.574 0.000 1.103 124 K HN 0.503 nan 8.250 nan 0.000 0.441 125 E N 3.933 123.666 120.200 -0.778 0.000 2.316 125 E HA 0.120 4.470 4.350 0.000 0.000 0.275 125 E C -0.550 175.290 176.600 -1.268 0.000 1.029 125 E CA -0.333 55.486 56.400 -0.968 0.000 0.871 125 E CB 1.010 30.113 29.700 -0.995 0.000 1.022 125 E HN 0.426 nan 8.360 nan 0.000 0.418 126 I N 4.231 124.128 120.570 -1.121 0.000 2.355 126 I HA 0.222 4.392 4.170 0.000 0.000 0.288 126 I C -0.065 175.649 176.117 -0.671 0.000 0.999 126 I CA -0.424 60.333 61.300 -0.906 0.000 1.163 126 I CB 0.618 38.092 38.000 -0.877 0.000 1.316 126 I HN 0.265 nan 8.210 nan 0.000 0.454 127 W N 4.169 125.363 121.300 -0.176 0.000 2.481 127 W HA 0.309 4.969 4.660 0.000 0.000 0.369 127 W C 1.329 177.799 176.519 -0.082 0.000 1.235 127 W CA -0.565 56.705 57.345 -0.125 0.000 1.344 127 W CB 0.571 29.968 29.460 -0.105 0.000 1.360 127 W HN 0.659 nan 8.180 nan 0.000 0.658 128 E N -0.174 120.141 120.200 0.193 0.000 2.106 128 E HA -0.207 4.143 4.350 0.000 0.000 0.192 128 E C 0.902 177.564 176.600 0.104 0.000 0.984 128 E CA 1.661 58.125 56.400 0.106 0.000 0.806 128 E CB -0.128 29.613 29.700 0.069 0.000 0.750 128 E HN 0.163 nan 8.360 nan 0.000 0.458 129 D N 0.629 121.104 120.400 0.125 0.000 2.123 129 D HA 0.083 4.723 4.640 0.000 0.000 0.200 129 D C 1.080 177.449 176.300 0.115 0.000 0.976 129 D CA 1.597 55.645 54.000 0.079 0.000 0.831 129 D CB 0.121 40.927 40.800 0.010 0.000 0.974 129 D HN 0.363 nan 8.370 nan 0.000 0.469 130 G N -1.283 107.655 108.800 0.229 0.000 2.635 130 G HA2 0.493 4.453 3.960 0.000 0.000 0.194 130 G HA3 0.493 4.453 3.960 0.000 0.000 0.194 130 G C -1.491 173.561 174.900 0.254 0.000 1.198 130 G CA 0.149 45.379 45.100 0.216 0.000 0.972 130 G HN 0.278 nan 8.290 nan 0.000 0.520 131 S N -1.308 114.498 115.700 0.177 0.000 2.595 131 S HA 0.760 5.230 4.470 0.000 0.000 0.270 131 S C -1.285 173.221 174.600 -0.157 0.000 1.145 131 S CA -0.617 57.432 58.200 -0.251 0.000 0.825 131 S CB 2.356 65.331 63.200 -0.375 0.000 1.107 131 S HN 1.188 nan 8.310 nan 0.000 0.461 132 K N -0.017 120.126 120.400 -0.429 0.000 2.572 132 K HA 0.438 4.758 4.320 0.000 0.000 0.263 132 K C -2.127 174.305 176.600 -0.279 0.000 0.932 132 K CA -0.538 55.649 56.287 -0.166 0.000 0.838 132 K CB 1.128 33.739 32.500 0.184 0.000 1.366 132 K HN 0.706 nan 8.250 nan 0.000 0.425 133 W N 3.319 124.577 121.300 -0.070 0.000 2.218 133 W HA 0.256 4.916 4.660 0.000 0.000 0.326 133 W C 0.369 176.892 176.519 0.007 0.000 1.276 133 W CA -0.222 57.091 57.345 -0.053 0.000 1.210 133 W CB 0.951 30.384 29.460 -0.045 0.000 1.143 133 W HN 0.277 nan 8.180 nan 0.000 0.563 134 Q N 1.615 121.590 119.800 0.292 0.000 2.214 134 Q HA 0.601 4.941 4.340 0.000 0.000 0.251 134 Q C 0.331 176.491 176.000 0.268 0.000 0.936 134 Q CA -0.233 55.701 55.803 0.219 0.000 0.894 134 Q CB 1.867 30.691 28.738 0.143 0.000 1.252 134 Q HN 0.737 nan 8.270 nan 0.000 0.448 135 G N -0.683 108.252 108.800 0.225 0.000 3.377 135 G HA2 0.398 4.358 3.960 0.000 0.000 0.182 135 G HA3 0.398 4.358 3.960 0.000 0.000 0.182 135 G C -0.665 174.387 174.900 0.254 0.000 1.166 135 G CA 0.161 45.397 45.100 0.227 0.000 0.771 135 G HN 0.733 nan 8.290 nan 0.000 0.701 136 H N 0.000 119.125 119.070 0.091 0.000 2.539 136 H HA 0.000 4.556 4.556 0.000 0.000 0.296 136 H CA 0.000 56.089 56.048 0.068 0.000 1.023 136 H CB 0.000 29.801 29.762 0.065 0.000 1.292 136 H HN 0.000 nan 8.280 nan 0.000 0.496