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 2p7l_1_C DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSGDKTFS LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE QGEGRSIYFY DFDNHLFELH AGTLEERLK 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 I N 1.114 121.677 120.570 -0.012 0.000 2.529 2 I HA 0.174 4.365 4.170 0.035 0.000 0.284 2 I C 1.052 177.164 176.117 -0.008 0.000 1.082 2 I CA 0.433 61.725 61.300 -0.014 0.000 1.406 2 I CB 1.072 39.058 38.000 -0.024 0.000 1.405 2 I HN 0.764 nan 8.210 nan 0.000 0.548 3 S N 3.520 119.219 115.700 -0.002 0.000 2.446 3 S HA 0.283 4.774 4.470 0.035 0.000 0.225 3 S C 0.913 175.515 174.600 0.005 0.000 1.016 3 S CA 0.634 58.837 58.200 0.005 0.000 0.943 3 S CB 0.382 63.590 63.200 0.014 0.000 0.786 3 S HN 1.007 nan 8.310 nan 0.000 0.508 4 G N 0.488 109.287 108.800 -0.002 0.000 2.398 4 G HA2 0.302 4.283 3.960 0.035 0.000 0.251 4 G HA3 0.302 4.283 3.960 0.035 0.000 0.251 4 G C -2.167 172.722 174.900 -0.018 0.000 1.277 4 G CA -0.965 44.132 45.100 -0.005 0.000 0.927 4 G HN 0.149 nan 8.290 nan 0.000 0.477 5 L N 1.407 122.620 121.223 -0.016 0.000 2.276 5 L HA 0.713 5.075 4.340 0.035 0.000 0.286 5 L C 1.590 178.454 176.870 -0.010 0.000 1.061 5 L CA 0.801 55.615 54.840 -0.043 0.000 0.807 5 L CB 1.469 43.499 42.059 -0.048 0.000 1.177 5 L HN 0.759 nan 8.230 nan 0.000 0.429 6 S N 4.013 119.677 115.700 -0.060 0.000 2.311 6 S HA 0.103 4.595 4.470 0.035 0.000 0.209 6 S C 0.324 174.917 174.600 -0.011 0.000 1.029 6 S CA 0.823 59.036 58.200 0.022 0.000 0.968 6 S CB -0.083 63.112 63.200 -0.010 0.000 0.946 6 S HN 0.853 nan 8.310 nan 0.000 0.450 7 H N -1.492 117.341 119.070 -0.395 0.000 2.981 7 H HA 0.528 5.105 4.556 0.036 0.000 0.327 7 H C -1.596 173.486 175.328 -0.411 0.000 1.342 7 H CA -1.044 54.661 56.048 -0.572 0.000 1.123 7 H CB 0.326 29.123 29.762 -1.609 0.000 1.851 7 H HN 0.328 nan 8.280 nan 0.000 0.531 8 I N 1.536 121.929 120.570 -0.295 0.000 2.436 8 I HA 0.264 4.456 4.170 0.035 0.000 0.289 8 I C -0.429 175.609 176.117 -0.131 0.000 1.010 8 I CA -0.423 60.735 61.300 -0.236 0.000 1.098 8 I CB 2.153 40.072 38.000 -0.135 0.000 1.266 8 I HN 0.519 nan 8.210 nan 0.000 0.434 9 T N 7.221 121.703 114.554 -0.121 0.000 2.779 9 T HA 0.646 5.017 4.350 0.035 0.000 0.280 9 T C -0.327 174.349 174.700 -0.039 0.000 0.987 9 T CA -0.475 61.610 62.100 -0.025 0.000 0.966 9 T CB 1.010 69.888 68.868 0.016 0.000 0.933 9 T HN 0.261 nan 8.240 nan 0.000 0.442 10 L N 3.464 124.671 121.223 -0.027 0.000 2.354 10 L HA 0.652 5.013 4.340 0.035 0.000 0.269 10 L C -0.649 176.256 176.870 0.058 0.000 1.005 10 L CA -1.412 53.371 54.840 -0.096 0.000 0.819 10 L CB 1.677 43.484 42.059 -0.419 0.000 1.311 10 L HN 0.355 nan 8.230 nan 0.000 0.423 11 I N 3.196 123.864 120.570 0.163 0.000 2.392 11 I HA 0.570 4.761 4.170 0.035 0.000 0.295 11 I C 0.079 176.349 176.117 0.256 0.000 0.985 11 I CA -0.597 60.812 61.300 0.182 0.000 1.221 11 I CB 1.727 39.815 38.000 0.145 0.000 1.366 11 I HN 0.376 nan 8.210 nan 0.000 0.467 12 V N 2.957 122.989 119.914 0.196 0.000 3.114 12 V HA 0.537 4.678 4.120 0.035 0.000 0.308 12 V C 0.582 176.757 176.094 0.135 0.000 1.168 12 V CA -0.912 61.505 62.300 0.196 0.000 1.015 12 V CB 2.410 34.363 31.823 0.216 0.000 1.050 12 V HN 0.759 nan 8.190 nan 0.000 0.433 13 K N 0.177 120.645 120.400 0.114 0.000 2.076 13 K HA 0.042 4.383 4.320 0.035 0.000 0.204 13 K C 0.316 176.956 176.600 0.068 0.000 1.051 13 K CA 1.533 57.867 56.287 0.078 0.000 0.949 13 K CB 0.191 32.727 32.500 0.059 0.000 0.726 13 K HN 0.915 nan 8.250 nan 0.000 0.443 14 D N 0.573 121.016 120.400 0.072 0.000 2.420 14 D HA 0.028 4.689 4.640 0.035 0.000 0.255 14 D C 0.512 176.864 176.300 0.087 0.000 1.185 14 D CA -0.276 53.755 54.000 0.052 0.000 0.904 14 D CB 1.302 42.099 40.800 -0.003 0.000 1.102 14 D HN -0.022 nan 8.370 nan 0.000 0.534 15 L N 4.255 125.541 121.223 0.106 0.000 2.129 15 L HA -0.160 4.202 4.340 0.035 0.000 0.212 15 L C 1.714 178.677 176.870 0.155 0.000 1.087 15 L CA 1.542 56.471 54.840 0.148 0.000 0.757 15 L CB -0.264 41.878 42.059 0.138 0.000 0.896 15 L HN 0.415 nan 8.230 nan 0.000 0.434 16 N N -0.639 118.124 118.700 0.104 0.000 2.142 16 N HA -0.158 4.603 4.740 0.035 0.000 0.186 16 N C 1.750 177.317 175.510 0.095 0.000 1.023 16 N CA 1.163 54.271 53.050 0.097 0.000 0.852 16 N CB -0.065 38.454 38.487 0.054 0.000 0.998 16 N HN 0.452 nan 8.380 nan 0.000 0.424 17 K N 0.327 120.750 120.400 0.039 0.000 2.097 17 K HA 0.006 4.347 4.320 0.035 0.000 0.205 17 K C 1.875 178.612 176.600 0.228 0.000 1.050 17 K CA 1.041 57.318 56.287 -0.017 0.000 0.938 17 K CB -0.129 32.150 32.500 -0.368 0.000 0.718 17 K HN 0.134 nan 8.250 nan 0.000 0.442 18 T N 0.854 115.567 114.554 0.265 0.000 2.833 18 T HA -0.109 4.263 4.350 0.035 0.000 0.269 18 T C 1.877 176.742 174.700 0.274 0.000 1.054 18 T CA 1.584 63.888 62.100 0.339 0.000 1.135 18 T CB -0.274 68.741 68.868 0.245 0.000 0.869 18 T HN 0.255 nan 8.240 nan 0.000 0.466 19 T N 2.042 116.734 114.554 0.230 0.000 2.708 19 T HA -0.045 4.326 4.350 0.035 0.000 0.266 19 T C 2.400 177.206 174.700 0.176 0.000 1.037 19 T CA 1.247 63.477 62.100 0.216 0.000 1.146 19 T CB -0.521 68.549 68.868 0.337 0.000 0.865 19 T HN 0.446 nan 8.240 nan 0.000 0.435 20 A N 0.526 123.473 122.820 0.212 0.000 2.015 20 A HA 0.046 4.387 4.320 0.035 0.000 0.219 20 A C 1.969 179.683 177.584 0.217 0.000 1.163 20 A CA 1.014 53.162 52.037 0.186 0.000 0.646 20 A CB -0.821 18.281 19.000 0.169 0.000 0.806 20 A HN 0.515 nan 8.150 nan 0.000 0.448 21 F N 0.591 120.645 119.950 0.173 0.000 2.084 21 F HA -0.082 4.460 4.527 0.025 0.000 0.296 21 F C 1.824 177.681 175.800 0.096 0.000 1.111 21 F CA 1.730 59.833 58.000 0.172 0.000 1.224 21 F CB -0.264 38.882 39.000 0.244 0.000 0.991 21 F HN 0.125 nan 8.300 nan 0.000 0.471 22 L N -0.039 121.265 121.223 0.135 0.000 2.131 22 L HA -0.206 4.155 4.340 0.035 0.000 0.210 22 L C 2.431 179.281 176.870 -0.034 0.000 1.092 22 L CA 1.310 56.126 54.840 -0.040 0.000 0.759 22 L CB -0.772 41.050 42.059 -0.395 0.000 0.903 22 L HN 0.287 nan 8.230 nan 0.000 0.435 23 Q N -0.401 119.387 119.800 -0.019 0.000 2.062 23 Q HA -0.090 4.271 4.340 0.035 0.000 0.196 23 Q C 1.912 177.897 176.000 -0.024 0.000 0.967 23 Q CA 1.048 56.864 55.803 0.023 0.000 0.832 23 Q CB 0.002 28.791 28.738 0.085 0.000 0.899 23 Q HN 0.488 nan 8.270 nan 0.000 0.442 24 N N 0.363 119.028 118.700 -0.057 0.000 2.331 24 N HA -0.038 4.723 4.740 0.035 0.000 0.180 24 N C 1.577 176.959 175.510 -0.213 0.000 1.019 24 N CA 1.005 53.992 53.050 -0.106 0.000 0.881 24 N CB 0.180 38.621 38.487 -0.076 0.000 0.972 24 N HN 0.271 nan 8.380 nan 0.000 0.435 25 I N -1.301 119.075 120.570 -0.324 0.000 2.900 25 I HA 0.018 4.209 4.170 0.035 0.000 0.251 25 I C 0.762 176.610 176.117 -0.448 0.000 1.102 25 I CA 0.523 61.508 61.300 -0.524 0.000 1.457 25 I CB -0.021 37.383 38.000 -0.993 0.000 1.285 25 I HN -0.133 nan 8.210 nan 0.000 0.459 26 F N 0.579 120.381 119.950 -0.248 0.000 2.776 26 F HA 0.188 4.734 4.527 0.031 0.000 0.300 26 F C 0.792 176.509 175.800 -0.140 0.000 1.116 26 F CA -0.077 57.792 58.000 -0.217 0.000 1.375 26 F CB -0.663 38.100 39.000 -0.395 0.000 1.109 26 F HN 0.096 nan 8.300 nan 0.000 0.585 27 N N 0.827 119.550 118.700 0.038 0.000 2.738 27 N HA -0.211 4.550 4.740 0.035 0.000 0.249 27 N C -0.170 175.382 175.510 0.069 0.000 1.047 27 N CA 0.431 53.501 53.050 0.033 0.000 0.707 27 N CB -0.913 37.585 38.487 0.017 0.000 0.937 27 N HN 0.322 nan 8.380 nan 0.000 0.545 28 A N 0.944 123.809 122.820 0.075 0.000 2.462 28 A HA 0.353 4.694 4.320 0.035 0.000 0.243 28 A C 0.512 178.248 177.584 0.253 0.000 1.076 28 A CA 0.287 52.399 52.037 0.124 0.000 0.773 28 A CB 0.190 19.191 19.000 0.002 0.000 1.010 28 A HN 0.557 nan 8.150 nan 0.000 0.493 29 E N 2.269 122.628 120.200 0.265 0.000 2.156 29 E HA 0.395 4.766 4.350 0.035 0.000 0.279 29 E C -0.330 176.421 176.600 0.250 0.000 0.965 29 E CA -0.618 55.916 56.400 0.223 0.000 0.789 29 E CB 1.126 30.900 29.700 0.123 0.000 1.098 29 E HN 0.656 nan 8.360 nan 0.000 0.397 30 E N 4.102 124.393 120.200 0.153 0.000 2.344 30 E HA 0.081 4.452 4.350 0.035 0.000 0.270 30 E C 0.364 176.889 176.600 -0.124 0.000 1.021 30 E CA -0.160 56.111 56.400 -0.214 0.000 0.887 30 E CB 0.578 30.141 29.700 -0.229 0.000 0.997 30 E HN 0.798 nan 8.360 nan 0.000 0.429 31 I N 2.088 122.576 120.570 -0.135 0.000 4.310 31 I HA 0.370 4.562 4.170 0.035 0.000 0.328 31 I C -1.076 175.058 176.117 0.028 0.000 1.406 31 I CA -0.619 60.662 61.300 -0.031 0.000 1.174 31 I CB 0.588 38.590 38.000 0.002 0.000 1.279 31 I HN 0.409 nan 8.210 nan 0.000 0.471 32 Y N 0.791 120.946 120.300 -0.242 0.000 2.337 32 Y HA 0.584 5.168 4.550 0.057 0.000 0.318 32 Y C -1.808 173.888 175.900 -0.341 0.000 1.258 32 Y CA -0.892 57.016 58.100 -0.321 0.000 1.132 32 Y CB 1.373 39.516 38.460 -0.529 0.000 1.307 32 Y HN 0.061 nan 8.280 nan 0.000 0.428 33 S N 4.126 119.318 115.700 -0.846 0.000 2.536 33 S HA 0.894 5.385 4.470 0.035 0.000 0.287 33 S C -1.414 172.675 174.600 -0.853 0.000 1.101 33 S CA 0.047 57.832 58.200 -0.692 0.000 0.950 33 S CB 1.503 64.496 63.200 -0.344 0.000 1.056 33 S HN 0.978 nan 8.310 nan 0.000 0.481 34 S N 2.472 117.805 115.700 -0.611 0.000 2.625 34 S HA 0.891 5.382 4.470 0.035 0.000 0.271 34 S C -0.494 174.004 174.600 -0.170 0.000 1.161 34 S CA 0.402 58.361 58.200 -0.402 0.000 0.820 34 S CB 1.039 63.977 63.200 -0.437 0.000 1.137 34 S HN 2.254 nan 8.310 nan 0.000 0.470 35 G N 1.696 110.455 108.800 -0.068 0.000 2.742 35 G HA2 0.341 4.322 3.960 0.035 0.000 0.686 35 G HA3 0.341 4.322 3.960 0.035 0.000 0.686 35 G C -1.624 173.291 174.900 0.024 0.000 1.220 35 G CA -0.123 44.974 45.100 -0.004 0.000 0.783 35 G HN 1.037 nan 8.290 nan 0.000 0.646 36 D N 0.509 120.951 120.400 0.070 0.000 2.688 36 D HA 0.308 4.969 4.640 0.035 0.000 0.210 36 D C 0.872 177.234 176.300 0.104 0.000 1.333 36 D CA -0.527 53.525 54.000 0.086 0.000 0.920 36 D CB 1.425 42.299 40.800 0.124 0.000 1.554 36 D HN 0.490 nan 8.370 nan 0.000 0.579 37 K N 1.416 121.856 120.400 0.067 0.000 2.103 37 K HA -0.145 4.196 4.320 0.035 0.000 0.207 37 K C 1.530 178.178 176.600 0.079 0.000 1.048 37 K CA 2.037 58.360 56.287 0.060 0.000 0.930 37 K CB 0.031 32.555 32.500 0.039 0.000 0.716 37 K HN 0.578 nan 8.250 nan 0.000 0.444 38 T N -1.821 112.785 114.554 0.086 0.000 2.995 38 T HA -0.104 4.267 4.350 0.035 0.000 0.269 38 T C 1.452 176.266 174.700 0.190 0.000 1.091 38 T CA 0.499 62.655 62.100 0.094 0.000 1.128 38 T CB -0.183 68.715 68.868 0.049 0.000 0.891 38 T HN 0.121 nan 8.240 nan 0.000 0.492 39 F N 1.859 121.807 119.950 -0.002 0.000 2.765 39 F HA 0.472 5.017 4.527 0.030 0.000 0.302 39 F C 1.388 177.190 175.800 0.003 0.000 1.111 39 F CA -1.057 56.943 58.000 -0.001 0.000 1.359 39 F CB -0.494 38.504 39.000 -0.004 0.000 1.097 39 F HN 0.304 nan 8.300 nan 0.000 0.577 40 S N 0.799 116.564 115.700 0.109 0.000 3.749 40 S HA -0.203 4.288 4.470 0.035 0.000 0.348 40 S C -0.390 174.192 174.600 -0.031 0.000 1.045 40 S CA 0.262 58.471 58.200 0.015 0.000 1.051 40 S CB -1.876 61.311 63.200 -0.020 0.000 0.898 40 S HN 0.272 nan 8.310 nan 0.000 0.472 41 L N 2.238 123.467 121.223 0.011 0.000 2.319 41 L HA 0.461 4.822 4.340 0.035 0.000 0.281 41 L C 0.598 177.483 176.870 0.025 0.000 1.005 41 L CA -0.654 54.184 54.840 -0.004 0.000 0.828 41 L CB 1.872 43.940 42.059 0.015 0.000 1.227 41 L HN 0.190 nan 8.230 nan 0.000 0.415 42 S N 2.442 118.155 115.700 0.022 0.000 2.568 42 S HA 0.150 4.641 4.470 0.035 0.000 0.282 42 S C 0.130 174.752 174.600 0.037 0.000 1.338 42 S CA -0.392 57.829 58.200 0.034 0.000 1.045 42 S CB 0.571 63.795 63.200 0.041 0.000 0.873 42 S HN 0.410 nan 8.310 nan 0.000 0.516 43 K N 1.917 122.340 120.400 0.038 0.000 2.258 43 K HA 0.284 4.625 4.320 0.035 0.000 0.264 43 K C 0.195 176.827 176.600 0.054 0.000 1.007 43 K CA -0.022 56.282 56.287 0.028 0.000 0.941 43 K CB 0.473 32.993 32.500 0.033 0.000 0.966 43 K HN 0.655 nan 8.250 nan 0.000 0.480 44 E N 1.615 121.829 120.200 0.022 0.000 2.375 44 E HA 0.276 4.647 4.350 0.035 0.000 0.280 44 E C -1.711 174.883 176.600 -0.010 0.000 0.972 44 E CA -0.696 55.755 56.400 0.085 0.000 0.782 44 E CB 1.637 31.420 29.700 0.138 0.000 1.229 44 E HN 0.412 nan 8.360 nan 0.000 0.439 45 K N 2.559 123.059 120.400 0.168 0.000 2.532 45 K HA 0.476 4.817 4.320 0.035 0.000 0.265 45 K C -1.361 175.556 176.600 0.528 0.000 0.948 45 K CA -0.685 55.651 56.287 0.083 0.000 0.842 45 K CB 1.835 34.337 32.500 0.004 0.000 1.392 45 K HN 0.363 nan 8.250 nan 0.000 0.436 46 F N 1.706 121.698 119.950 0.070 0.000 2.520 46 F HA 0.538 5.087 4.527 0.038 0.000 0.322 46 F C -0.390 175.349 175.800 -0.102 0.000 1.103 46 F CA -1.049 57.075 58.000 0.208 0.000 0.926 46 F CB 1.310 40.437 39.000 0.211 0.000 1.154 46 F HN 0.311 nan 8.300 nan 0.000 0.453 47 F N 2.008 122.195 119.950 0.395 0.000 2.664 47 F HA 0.657 5.188 4.527 0.006 0.000 0.329 47 F C -0.784 175.135 175.800 0.198 0.000 1.090 47 F CA -0.948 57.192 58.000 0.234 0.000 0.978 47 F CB 1.917 41.019 39.000 0.170 0.000 1.378 47 F HN 0.110 nan 8.300 nan 0.000 0.495 48 L N 2.608 124.040 121.223 0.348 0.000 2.381 48 L HA 0.578 4.939 4.340 0.035 0.000 0.274 48 L C -1.271 175.693 176.870 0.157 0.000 0.988 48 L CA -0.400 54.570 54.840 0.217 0.000 0.824 48 L CB 1.963 44.105 42.059 0.138 0.000 1.263 48 L HN 0.451 nan 8.230 nan 0.000 0.410 49 I N 3.762 124.399 120.570 0.111 0.000 2.439 49 I HA 0.344 4.535 4.170 0.035 0.000 0.283 49 I C 0.722 176.867 176.117 0.046 0.000 1.023 49 I CA -0.566 60.734 61.300 -0.000 0.000 1.100 49 I CB 1.852 39.718 38.000 -0.224 0.000 1.238 49 I HN 0.834 nan 8.210 nan 0.000 0.445 50 A N 4.658 127.507 122.820 0.048 0.000 2.748 50 A HA -0.136 4.206 4.320 0.035 0.000 0.297 50 A C 1.469 179.114 177.584 0.103 0.000 1.508 50 A CA 1.117 53.202 52.037 0.079 0.000 0.799 50 A CB -1.827 17.236 19.000 0.104 0.000 1.011 50 A HN 1.862 nan 8.150 nan 0.000 0.500 51 G N -3.284 105.576 108.800 0.099 0.000 2.179 51 G HA2 -0.041 3.940 3.960 0.035 0.000 0.260 51 G HA3 -0.041 3.940 3.960 0.035 0.000 0.260 51 G C 0.137 175.122 174.900 0.143 0.000 0.977 51 G CA 0.729 45.892 45.100 0.105 0.000 0.641 51 G HN 2.108 nan 8.290 nan 0.000 0.533 52 L N 0.764 122.092 121.223 0.175 0.000 2.292 52 L HA 0.732 5.093 4.340 0.035 0.000 0.284 52 L C 0.191 177.232 176.870 0.285 0.000 1.065 52 L CA -1.932 53.039 54.840 0.218 0.000 0.806 52 L CB 0.461 42.669 42.059 0.249 0.000 1.175 52 L HN 0.223 nan 8.230 nan 0.000 0.431 53 W N 8.034 129.376 121.300 0.070 0.000 2.437 53 W HA 0.357 5.034 4.660 0.028 0.000 0.312 53 W C -1.239 175.321 176.519 0.068 0.000 1.242 53 W CA -1.106 56.265 57.345 0.043 0.000 1.340 53 W CB 0.107 29.557 29.460 -0.016 0.000 1.327 53 W HN 0.251 nan 8.180 nan 0.000 0.476 54 I N 8.237 129.085 120.570 0.465 0.000 2.362 54 I HA 0.114 4.305 4.170 0.035 0.000 0.289 54 I C 0.008 176.341 176.117 0.360 0.000 0.994 54 I CA -1.047 60.418 61.300 0.275 0.000 1.158 54 I CB 0.616 38.764 38.000 0.246 0.000 1.315 54 I HN 0.414 nan 8.210 nan 0.000 0.451 55 C N 8.331 127.716 119.300 0.143 0.000 2.303 55 C HA 0.651 5.132 4.460 0.035 0.000 0.326 55 C C -0.315 174.854 174.990 0.298 0.000 1.285 55 C CA -0.434 58.740 59.018 0.259 0.000 1.675 55 C CB -0.092 27.632 27.740 -0.026 0.000 2.289 55 C HN 0.540 nan 8.230 nan 0.000 0.512 56 I N 7.362 128.188 120.570 0.426 0.000 2.382 56 I HA 0.400 4.591 4.170 0.035 0.000 0.286 56 I C 0.005 176.297 176.117 0.292 0.000 1.002 56 I CA -0.394 61.101 61.300 0.325 0.000 1.135 56 I CB 1.212 39.446 38.000 0.389 0.000 1.288 56 I HN 0.731 nan 8.210 nan 0.000 0.448 57 M N 4.662 124.392 119.600 0.216 0.000 2.436 57 M HA 0.387 4.888 4.480 0.035 0.000 0.331 57 M C 0.077 176.466 176.300 0.150 0.000 1.135 57 M CA -0.537 54.871 55.300 0.181 0.000 0.987 57 M CB 2.361 35.056 32.600 0.159 0.000 1.687 57 M HN 0.426 nan 8.290 nan 0.000 0.445 58 E N 1.275 121.550 120.200 0.126 0.000 2.227 58 E HA 0.643 5.015 4.350 0.035 0.000 0.282 58 E C -0.611 176.041 176.600 0.087 0.000 1.015 58 E CA -0.314 56.149 56.400 0.106 0.000 0.823 58 E CB 1.086 30.840 29.700 0.088 0.000 1.081 58 E HN 0.841 nan 8.360 nan 0.000 0.396 59 G N 2.819 111.668 108.800 0.082 0.000 2.523 59 G HA2 0.057 4.038 3.960 0.035 0.000 0.291 59 G HA3 0.057 4.038 3.960 0.035 0.000 0.291 59 G C -0.484 174.451 174.900 0.059 0.000 1.450 59 G CA -0.568 44.571 45.100 0.065 0.000 0.790 59 G HN 0.541 nan 8.290 nan 0.000 0.496 60 D N 0.014 120.440 120.400 0.045 0.000 2.349 60 D HA 0.043 4.704 4.640 0.035 0.000 0.215 60 D C 1.513 177.833 176.300 0.033 0.000 1.016 60 D CA 0.530 54.551 54.000 0.036 0.000 0.870 60 D CB 0.536 41.352 40.800 0.026 0.000 0.917 60 D HN 0.302 nan 8.370 nan 0.000 0.524 61 S N 0.723 116.446 115.700 0.038 0.000 2.575 61 S HA 0.008 4.499 4.470 0.035 0.000 0.295 61 S C 0.168 174.783 174.600 0.026 0.000 1.267 61 S CA -0.135 58.084 58.200 0.032 0.000 1.074 61 S CB -0.016 63.210 63.200 0.042 0.000 0.829 61 S HN 0.107 nan 8.310 nan 0.000 0.497 62 L N 4.464 125.691 121.223 0.007 0.000 2.275 62 L HA 0.391 4.752 4.340 0.035 0.000 0.288 62 L C 0.175 177.025 176.870 -0.034 0.000 1.046 62 L CA -0.725 54.107 54.840 -0.014 0.000 0.805 62 L CB 1.535 43.584 42.059 -0.015 0.000 1.193 62 L HN 0.638 nan 8.230 nan 0.000 0.426 63 Q N 3.904 123.657 119.800 -0.079 0.000 2.279 63 Q HA 0.164 4.525 4.340 0.035 0.000 0.256 63 Q C -0.580 175.358 176.000 -0.104 0.000 0.937 63 Q CA -0.238 55.494 55.803 -0.119 0.000 0.933 63 Q CB 0.978 29.535 28.738 -0.303 0.000 1.189 63 Q HN 0.547 nan 8.270 nan 0.000 0.417 64 E N 3.528 123.689 120.200 -0.066 0.000 2.313 64 E HA 0.327 4.698 4.350 0.035 0.000 0.272 64 E C -0.702 175.873 176.600 -0.042 0.000 1.038 64 E CA -0.815 55.554 56.400 -0.051 0.000 0.863 64 E CB 0.995 30.677 29.700 -0.030 0.000 1.060 64 E HN 0.461 nan 8.360 nan 0.000 0.402 65 R N 1.840 122.317 120.500 -0.039 0.000 2.351 65 R HA 0.133 4.495 4.340 0.035 0.000 0.318 65 R C -0.164 176.163 176.300 0.044 0.000 1.055 65 R CA 0.444 56.544 56.100 0.001 0.000 0.968 65 R CB 0.530 30.805 30.300 -0.042 0.000 0.974 65 R HN 0.794 nan 8.270 nan 0.000 0.439 66 T N -1.387 113.218 114.554 0.086 0.000 2.812 66 T HA 0.127 4.498 4.350 0.035 0.000 0.294 66 T C -0.079 174.727 174.700 0.175 0.000 1.159 66 T CA -0.733 61.431 62.100 0.106 0.000 1.008 66 T CB 0.782 69.691 68.868 0.068 0.000 1.289 66 T HN 0.505 nan 8.240 nan 0.000 0.514 67 Y N 0.916 121.235 120.300 0.031 0.000 2.490 67 Y HA 0.352 4.924 4.550 0.036 0.000 0.281 67 Y C 0.792 176.791 175.900 0.166 0.000 1.174 67 Y CA -0.897 57.230 58.100 0.046 0.000 1.295 67 Y CB -0.360 38.110 38.460 0.017 0.000 1.062 67 Y HN 0.533 nan 8.280 nan 0.000 0.522 68 N N 2.847 121.607 118.700 0.100 0.000 2.447 68 N HA 0.003 4.764 4.740 0.035 0.000 0.263 68 N C -0.659 174.833 175.510 -0.029 0.000 1.226 68 N CA 0.879 53.933 53.050 0.006 0.000 0.906 68 N CB 0.094 38.570 38.487 -0.019 0.000 1.060 68 N HN 0.479 nan 8.380 nan 0.000 0.468 69 H N 0.172 119.068 119.070 -0.291 0.000 3.037 69 H HA 0.329 4.906 4.556 0.034 0.000 0.336 69 H C -1.180 173.934 175.328 -0.356 0.000 1.323 69 H CA -0.788 55.039 56.048 -0.367 0.000 1.159 69 H CB 0.850 30.349 29.762 -0.439 0.000 1.882 69 H HN 0.410 nan 8.280 nan 0.000 0.535 70 I N 1.559 121.879 120.570 -0.417 0.000 2.437 70 I HA 0.716 4.908 4.170 0.035 0.000 0.298 70 I C -0.872 174.999 176.117 -0.410 0.000 0.984 70 I CA -0.652 60.363 61.300 -0.475 0.000 1.214 70 I CB 1.161 38.882 38.000 -0.465 0.000 1.365 70 I HN 0.804 nan 8.210 nan 0.000 0.469 71 A N 6.938 129.485 122.820 -0.455 0.000 2.343 71 A HA 0.707 5.048 4.320 0.035 0.000 0.316 71 A C -1.417 175.967 177.584 -0.333 0.000 1.104 71 A CA -0.443 51.432 52.037 -0.270 0.000 0.768 71 A CB 0.683 19.581 19.000 -0.169 0.000 1.213 71 A HN 0.670 nan 8.150 nan 0.000 0.456 72 F N 0.443 120.455 119.950 0.104 0.000 2.432 72 F HA 0.533 5.082 4.527 0.037 0.000 0.329 72 F C 0.702 176.536 175.800 0.056 0.000 1.076 72 F CA -0.423 57.636 58.000 0.099 0.000 1.018 72 F CB 1.769 40.879 39.000 0.183 0.000 1.201 72 F HN 0.634 nan 8.300 nan 0.000 0.489 73 Q N 3.364 123.309 119.800 0.241 0.000 2.288 73 Q HA 0.613 4.974 4.340 0.035 0.000 0.254 73 Q C -0.888 175.138 176.000 0.043 0.000 0.932 73 Q CA -0.146 55.726 55.803 0.115 0.000 0.902 73 Q CB 0.854 29.649 28.738 0.095 0.000 1.203 73 Q HN 0.553 nan 8.270 nan 0.000 0.415 74 I N -0.999 119.553 120.570 -0.030 0.000 3.195 74 I HA 0.525 4.716 4.170 0.035 0.000 0.313 74 I C -1.032 175.057 176.117 -0.046 0.000 1.237 74 I CA -1.430 59.829 61.300 -0.069 0.000 0.963 74 I CB 1.975 39.847 38.000 -0.213 0.000 1.278 74 I HN 0.297 nan 8.210 nan 0.000 0.460 75 Q N 1.412 121.209 119.800 -0.006 0.000 2.230 75 Q HA 0.313 4.674 4.340 0.035 0.000 0.248 75 Q C 0.806 176.803 176.000 -0.004 0.000 0.915 75 Q CA -0.270 55.531 55.803 -0.004 0.000 0.900 75 Q CB 1.791 30.541 28.738 0.019 0.000 1.229 75 Q HN 0.837 nan 8.270 nan 0.000 0.439 76 S N 1.809 117.498 115.700 -0.019 0.000 2.400 76 S HA -0.192 4.300 4.470 0.035 0.000 0.232 76 S C 0.944 175.548 174.600 0.006 0.000 1.025 76 S CA 1.717 59.909 58.200 -0.014 0.000 0.993 76 S CB 0.277 63.465 63.200 -0.019 0.000 0.808 76 S HN 0.543 nan 8.310 nan 0.000 0.478 77 E N 1.153 121.360 120.200 0.011 0.000 2.268 77 E HA -0.111 4.260 4.350 0.035 0.000 0.195 77 E C 1.632 178.247 176.600 0.024 0.000 0.995 77 E CA 1.196 57.604 56.400 0.013 0.000 0.836 77 E CB -0.139 29.566 29.700 0.009 0.000 0.763 77 E HN 0.814 nan 8.360 nan 0.000 0.491 78 E N 0.170 120.402 120.200 0.052 0.000 2.498 78 E HA 0.093 4.464 4.350 0.035 0.000 0.203 78 E C 1.342 178.033 176.600 0.152 0.000 1.013 78 E CA 0.032 56.490 56.400 0.096 0.000 0.927 78 E CB 0.276 30.075 29.700 0.165 0.000 1.012 78 E HN 0.008 nan 8.360 nan 0.000 0.482 79 V N 2.407 122.374 119.914 0.088 0.000 2.287 79 V HA -0.294 3.847 4.120 0.035 0.000 0.248 79 V C 1.877 178.010 176.094 0.066 0.000 1.053 79 V CA 2.364 64.707 62.300 0.072 0.000 1.027 79 V CB -0.433 31.410 31.823 0.033 0.000 0.646 79 V HN 0.301 nan 8.190 nan 0.000 0.447 80 D N 0.049 120.470 120.400 0.035 0.000 2.097 80 D HA -0.155 4.506 4.640 0.035 0.000 0.195 80 D C 2.375 178.668 176.300 -0.012 0.000 0.989 80 D CA 1.782 55.788 54.000 0.011 0.000 0.827 80 D CB -0.250 40.551 40.800 0.001 0.000 0.966 80 D HN 0.644 nan 8.370 nan 0.000 0.456 81 E N 0.746 120.930 120.200 -0.027 0.000 2.023 81 E HA -0.236 4.136 4.350 0.035 0.000 0.196 81 E C 2.050 178.561 176.600 -0.148 0.000 1.003 81 E CA 1.331 57.667 56.400 -0.107 0.000 0.809 81 E CB -1.577 28.028 29.700 -0.159 0.000 0.755 81 E HN 0.468 nan 8.360 nan 0.000 0.449 82 Y N 1.566 121.782 120.300 -0.139 0.000 2.241 82 Y HA -0.199 4.371 4.550 0.033 0.000 0.286 82 Y C 3.044 178.804 175.900 -0.232 0.000 1.166 82 Y CA 2.093 60.066 58.100 -0.212 0.000 1.203 82 Y CB -0.443 37.885 38.460 -0.221 0.000 0.977 82 Y HN 0.295 nan 8.280 nan 0.000 0.529 83 T N -0.398 114.151 114.554 -0.010 0.000 2.708 83 T HA -0.171 4.201 4.350 0.035 0.000 0.266 83 T C 1.647 176.300 174.700 -0.077 0.000 1.037 83 T CA 1.561 63.631 62.100 -0.050 0.000 1.146 83 T CB -0.165 68.697 68.868 -0.010 0.000 0.865 83 T HN 0.308 nan 8.240 nan 0.000 0.435 84 E N 1.059 121.214 120.200 -0.075 0.000 2.110 84 E HA -0.081 4.290 4.350 0.035 0.000 0.193 84 E C 2.289 178.825 176.600 -0.108 0.000 0.988 84 E CA 0.880 57.234 56.400 -0.077 0.000 0.804 84 E CB -0.291 29.364 29.700 -0.075 0.000 0.745 84 E HN 0.402 nan 8.360 nan 0.000 0.458 85 R N 0.550 120.955 120.500 -0.158 0.000 2.070 85 R HA -0.066 4.295 4.340 0.035 0.000 0.232 85 R C 2.565 178.747 176.300 -0.196 0.000 1.138 85 R CA 1.291 57.274 56.100 -0.196 0.000 0.936 85 R CB -0.302 29.825 30.300 -0.288 0.000 0.839 85 R HN 0.112 nan 8.270 nan 0.000 0.429 86 I N 0.565 120.983 120.570 -0.255 0.000 2.208 86 I HA -0.282 3.909 4.170 0.035 0.000 0.245 86 I C 2.332 178.370 176.117 -0.131 0.000 1.097 86 I CA 1.186 62.307 61.300 -0.299 0.000 1.363 86 I CB -0.248 37.451 38.000 -0.502 0.000 1.051 86 I HN 0.121 nan 8.210 nan 0.000 0.413 87 K N 1.576 121.921 120.400 -0.091 0.000 2.097 87 K HA -0.107 4.234 4.320 0.035 0.000 0.206 87 K C 2.034 178.627 176.600 -0.012 0.000 1.049 87 K CA 1.650 57.921 56.287 -0.027 0.000 0.933 87 K CB -0.379 32.109 32.500 -0.020 0.000 0.717 87 K HN 0.291 nan 8.250 nan 0.000 0.442 88 A N 0.305 123.104 122.820 -0.036 0.000 2.015 88 A HA -0.043 4.298 4.320 0.035 0.000 0.219 88 A C 1.932 179.520 177.584 0.006 0.000 1.163 88 A CA 1.162 53.187 52.037 -0.020 0.000 0.646 88 A CB -0.521 18.453 19.000 -0.042 0.000 0.806 88 A HN 0.312 nan 8.150 nan 0.000 0.448 89 L N -1.073 120.153 121.223 0.005 0.000 2.552 89 L HA 0.075 4.436 4.340 0.035 0.000 0.227 89 L C 1.795 178.741 176.870 0.127 0.000 1.146 89 L CA 0.573 55.452 54.840 0.065 0.000 0.858 89 L CB -0.578 41.515 42.059 0.056 0.000 0.969 89 L HN 0.593 nan 8.230 nan 0.000 0.451 90 G N 0.667 109.524 108.800 0.096 0.000 2.166 90 G HA2 -0.284 3.697 3.960 0.035 0.000 0.260 90 G HA3 -0.284 3.697 3.960 0.035 0.000 0.260 90 G C 0.462 175.460 174.900 0.163 0.000 0.986 90 G CA 0.429 45.602 45.100 0.121 0.000 0.683 90 G HN 0.285 nan 8.290 nan 0.000 0.527 91 V N -2.214 117.803 119.914 0.173 0.000 3.133 91 V HA 0.675 4.816 4.120 0.035 0.000 0.305 91 V C 0.848 177.065 176.094 0.205 0.000 1.084 91 V CA -0.482 61.934 62.300 0.193 0.000 1.089 91 V CB 1.448 33.411 31.823 0.234 0.000 1.073 91 V HN 0.469 nan 8.190 nan 0.000 0.477 92 E N 1.959 122.301 120.200 0.237 0.000 2.351 92 E HA 0.295 4.666 4.350 0.035 0.000 0.266 92 E C -0.600 176.220 176.600 0.366 0.000 1.031 92 E CA -0.135 56.430 56.400 0.275 0.000 0.911 92 E CB 0.494 30.358 29.700 0.273 0.000 0.986 92 E HN 0.762 nan 8.360 nan 0.000 0.446 93 M N 4.966 124.733 119.600 0.279 0.000 2.151 93 M HA 0.293 4.794 4.480 0.035 0.000 0.290 93 M C -1.061 175.378 176.300 0.232 0.000 0.965 93 M CA -0.664 54.802 55.300 0.276 0.000 0.930 93 M CB 1.154 33.864 32.600 0.183 0.000 1.560 93 M HN 0.320 nan 8.290 nan 0.000 0.438 94 K N 5.388 125.940 120.400 0.254 0.000 2.436 94 K HA 0.239 4.580 4.320 0.035 0.000 0.275 94 K C -2.233 174.462 176.600 0.159 0.000 0.999 94 K CA -1.056 55.347 56.287 0.193 0.000 0.980 94 K CB 0.049 32.650 32.500 0.169 0.000 0.919 94 K HN 0.428 nan 8.250 nan 0.000 0.484 95 P HA -0.035 nan 4.420 nan 0.000 0.271 95 P C -0.666 176.693 177.300 0.098 0.000 1.216 95 P CA -0.044 63.111 63.100 0.091 0.000 0.776 95 P CB 0.642 32.381 31.700 0.064 0.000 0.881 96 E N 1.393 121.653 120.200 0.100 0.000 2.414 96 E HA 0.220 4.591 4.350 0.035 0.000 0.263 96 E C 0.377 177.026 176.600 0.081 0.000 1.000 96 E CA -0.298 56.168 56.400 0.111 0.000 0.914 96 E CB 0.397 30.155 29.700 0.095 0.000 0.948 96 E HN 0.500 nan 8.360 nan 0.000 0.444 97 R N 4.081 124.633 120.500 0.086 0.000 2.543 97 R HA 0.341 4.703 4.340 0.035 0.000 0.268 97 R C -2.396 173.936 176.300 0.054 0.000 1.067 97 R CA -1.199 54.932 56.100 0.053 0.000 1.142 97 R CB -0.914 29.408 30.300 0.038 0.000 1.110 97 R HN 0.550 nan 8.270 nan 0.000 0.549 98 P HA 0.097 nan 4.420 nan 0.000 0.268 98 P C -0.321 177.005 177.300 0.043 0.000 1.204 98 P CA -0.363 62.757 63.100 0.034 0.000 0.768 98 P CB 0.489 32.202 31.700 0.022 0.000 0.842 99 R N 2.138 122.664 120.500 0.044 0.000 2.505 99 R HA 0.120 4.481 4.340 0.035 0.000 0.274 99 R C -0.183 176.145 176.300 0.046 0.000 0.955 99 R CA 0.231 56.360 56.100 0.049 0.000 1.109 99 R CB -0.495 29.829 30.300 0.040 0.000 0.890 99 R HN 0.358 nan 8.270 nan 0.000 0.415 100 V N 2.334 122.283 119.914 0.058 0.000 3.503 100 V HA 0.489 4.630 4.120 0.035 0.000 0.294 100 V C 1.018 177.141 176.094 0.048 0.000 1.102 100 V CA 0.425 62.757 62.300 0.053 0.000 0.979 100 V CB 0.278 32.142 31.823 0.068 0.000 1.240 100 V HN 1.068 nan 8.190 nan 0.000 0.444 101 Q N 0.095 119.921 119.800 0.043 0.000 2.388 101 Q HA 0.383 4.744 4.340 0.035 0.000 0.607 101 Q C 1.481 177.508 176.000 0.045 0.000 1.050 101 Q CA 0.598 56.424 55.803 0.038 0.000 0.662 101 Q CB -1.261 27.496 28.738 0.031 0.000 4.101 101 Q HN 2.348 nan 8.270 nan 0.000 0.292 102 G N 0.119 108.945 108.800 0.042 0.000 3.180 102 G HA2 0.332 4.313 3.960 0.035 0.000 0.252 102 G HA3 0.332 4.313 3.960 0.035 0.000 0.252 102 G C 0.381 175.321 174.900 0.068 0.000 0.871 102 G CA 0.473 45.600 45.100 0.046 0.000 1.979 102 G HN 0.657 nan 8.290 nan 0.000 0.624 103 E N -0.170 120.083 120.200 0.089 0.000 2.290 103 E HA 0.354 4.725 4.350 0.035 0.000 0.199 103 E C 1.390 178.116 176.600 0.210 0.000 0.912 103 E CA 0.348 56.835 56.400 0.145 0.000 0.924 103 E CB 0.685 30.465 29.700 0.135 0.000 0.901 103 E HN 0.562 nan 8.360 nan 0.000 0.487 104 G N 1.307 110.184 108.800 0.130 0.000 2.655 104 G HA2 -0.186 3.795 3.960 0.035 0.000 0.680 104 G HA3 -0.186 3.795 3.960 0.035 0.000 0.680 104 G C -0.944 174.026 174.900 0.117 0.000 1.302 104 G CA -0.771 44.369 45.100 0.067 0.000 0.872 104 G HN 0.043 nan 8.290 nan 0.000 0.540 105 R N -0.476 120.056 120.500 0.053 0.000 2.532 105 R HA 0.750 5.111 4.340 0.035 0.000 0.272 105 R C -0.248 176.154 176.300 0.170 0.000 1.032 105 R CA -0.302 55.858 56.100 0.101 0.000 1.089 105 R CB 1.460 31.792 30.300 0.053 0.000 1.098 105 R HN 0.520 nan 8.270 nan 0.000 0.526 106 S N 1.151 116.968 115.700 0.195 0.000 2.546 106 S HA 0.479 4.970 4.470 0.035 0.000 0.272 106 S C -0.807 173.871 174.600 0.130 0.000 1.140 106 S CA -0.727 57.576 58.200 0.172 0.000 0.920 106 S CB 1.407 64.765 63.200 0.265 0.000 1.083 106 S HN 0.380 nan 8.310 nan 0.000 0.476 107 I N 2.833 123.401 120.570 -0.003 0.000 2.406 107 I HA 0.454 4.645 4.170 0.035 0.000 0.290 107 I C -1.442 174.696 176.117 0.035 0.000 0.999 107 I CA -0.682 60.678 61.300 0.099 0.000 1.124 107 I CB 1.127 39.173 38.000 0.077 0.000 1.289 107 I HN 0.546 nan 8.210 nan 0.000 0.441 108 Y N 6.592 127.018 120.300 0.211 0.000 2.364 108 Y HA 0.674 5.245 4.550 0.035 0.000 0.340 108 Y C -0.233 175.805 175.900 0.230 0.000 0.975 108 Y CA -0.824 57.343 58.100 0.111 0.000 1.089 108 Y CB 1.641 40.072 38.460 -0.050 0.000 1.192 108 Y HN 0.471 nan 8.280 nan 0.000 0.454 109 F N -0.225 119.737 119.950 0.019 0.000 2.713 109 F HA 0.745 5.291 4.527 0.031 0.000 0.311 109 F C -2.215 173.578 175.800 -0.012 0.000 1.141 109 F CA -1.904 56.125 58.000 0.048 0.000 0.939 109 F CB 1.316 40.404 39.000 0.146 0.000 1.325 109 F HN 0.253 nan 8.300 nan 0.000 0.453 110 Y N 0.850 121.330 120.300 0.299 0.000 2.528 110 Y HA 0.423 4.993 4.550 0.033 0.000 0.335 110 Y C 0.157 176.101 175.900 0.075 0.000 1.093 110 Y CA -0.606 57.588 58.100 0.156 0.000 1.134 110 Y CB 1.178 39.668 38.460 0.050 0.000 1.253 110 Y HN 0.760 nan 8.280 nan 0.000 0.478 111 D N -0.206 120.179 120.400 -0.026 0.000 2.446 111 D HA 0.092 4.754 4.640 0.035 0.000 0.288 111 D C -0.065 175.843 176.300 -0.654 0.000 1.195 111 D CA -0.178 53.225 54.000 -0.994 0.000 1.095 111 D CB -0.031 40.243 40.800 -0.877 0.000 1.153 111 D HN 0.418 nan 8.370 nan 0.000 0.568 112 F N -1.281 118.572 119.950 -0.161 0.000 2.660 112 F HA 0.299 4.850 4.527 0.039 0.000 0.302 112 F C 0.010 175.800 175.800 -0.017 0.000 1.103 112 F CA -0.397 57.581 58.000 -0.037 0.000 1.340 112 F CB 0.108 39.097 39.000 -0.018 0.000 1.048 112 F HN -0.010 nan 8.300 nan 0.000 0.551 113 D N -0.616 119.832 120.400 0.081 0.000 2.952 113 D HA 0.131 4.792 4.640 0.035 0.000 0.373 113 D C -0.258 175.881 176.300 -0.268 0.000 1.360 113 D CA -0.171 53.814 54.000 -0.026 0.000 0.788 113 D CB -0.179 40.664 40.800 0.071 0.000 1.192 113 D HN -0.160 nan 8.370 nan 0.000 0.462 114 N N 0.835 119.447 118.700 -0.147 0.000 2.708 114 N HA -0.219 4.542 4.740 0.035 0.000 0.249 114 N C -1.114 174.328 175.510 -0.114 0.000 1.097 114 N CA 0.849 53.819 53.050 -0.134 0.000 0.710 114 N CB -1.561 36.818 38.487 -0.180 0.000 1.032 114 N HN 0.605 nan 8.380 nan 0.000 0.551 115 H N -0.169 118.964 119.070 0.105 0.000 2.640 115 H HA 0.379 4.955 4.556 0.034 0.000 0.297 115 H C 0.300 175.521 175.328 -0.179 0.000 1.073 115 H CA -0.839 55.155 56.048 -0.091 0.000 1.305 115 H CB 0.940 30.627 29.762 -0.124 0.000 1.404 115 H HN 0.087 nan 8.280 nan 0.000 0.459 116 L N 4.658 125.750 121.223 -0.220 0.000 2.319 116 L HA 0.325 4.686 4.340 0.035 0.000 0.280 116 L C -1.441 175.039 176.870 -0.650 0.000 1.099 116 L CA 0.159 54.687 54.840 -0.519 0.000 0.828 116 L CB -0.369 41.424 42.059 -0.444 0.000 1.150 116 L HN 0.411 nan 8.230 nan 0.000 0.442 117 F N 3.299 122.911 119.950 -0.562 0.000 2.538 117 F HA 0.593 5.142 4.527 0.037 0.000 0.325 117 F C 0.132 175.575 175.800 -0.594 0.000 1.066 117 F CA -0.559 57.125 58.000 -0.526 0.000 0.946 117 F CB 1.698 40.309 39.000 -0.649 0.000 1.199 117 F HN 0.465 nan 8.300 nan 0.000 0.473 118 E N 2.457 122.612 120.200 -0.074 0.000 2.275 118 E HA 0.459 4.831 4.350 0.035 0.000 0.270 118 E C -1.876 174.772 176.600 0.080 0.000 0.882 118 E CA -0.568 55.700 56.400 -0.220 0.000 0.758 118 E CB 1.801 31.257 29.700 -0.407 0.000 1.195 118 E HN 0.592 nan 8.360 nan 0.000 0.419 119 L N 4.375 125.645 121.223 0.078 0.000 2.276 119 L HA 0.348 4.710 4.340 0.035 0.000 0.286 119 L C -0.599 176.294 176.870 0.039 0.000 1.024 119 L CA -0.763 54.121 54.840 0.073 0.000 0.826 119 L CB 0.963 42.974 42.059 -0.080 0.000 1.211 119 L HN 0.512 nan 8.230 nan 0.000 0.422 120 H N 2.543 121.587 119.070 -0.043 0.000 2.476 120 H HA 0.480 5.057 4.556 0.035 0.000 0.328 120 H C 0.167 175.485 175.328 -0.017 0.000 1.073 120 H CA -0.348 55.680 56.048 -0.034 0.000 1.229 120 H CB 2.071 31.820 29.762 -0.022 0.000 1.432 120 H HN 0.610 nan 8.280 nan 0.000 0.477 121 A N 3.770 126.347 122.820 -0.405 0.000 2.348 121 A HA 0.330 4.671 4.320 0.035 0.000 0.224 121 A C 1.398 178.700 177.584 -0.470 0.000 1.227 121 A CA 0.361 52.203 52.037 -0.325 0.000 0.885 121 A CB -0.199 18.708 19.000 -0.154 0.000 0.933 121 A HN 0.775 nan 8.150 nan 0.000 0.506 122 G N -0.244 107.914 108.800 -1.069 0.000 2.489 122 G HA2 0.445 4.426 3.960 0.035 0.000 0.271 122 G HA3 0.445 4.426 3.960 0.035 0.000 0.271 122 G C 0.191 174.948 174.900 -0.237 0.000 1.427 122 G CA 0.616 45.382 45.100 -0.557 0.000 1.057 122 G HN 0.773 nan 8.290 nan 0.000 0.532 123 T N -3.267 111.294 114.554 0.012 0.000 2.883 123 T HA 0.413 4.784 4.350 0.035 0.000 0.301 123 T C 0.690 175.452 174.700 0.104 0.000 1.158 123 T CA -0.570 61.563 62.100 0.054 0.000 1.007 123 T CB 1.677 70.557 68.868 0.020 0.000 1.186 123 T HN 0.421 nan 8.240 nan 0.000 0.499 124 L N 0.877 122.146 121.223 0.077 0.000 2.095 124 L HA 0.268 4.629 4.340 0.035 0.000 0.204 124 L C 2.548 179.444 176.870 0.043 0.000 1.080 124 L CA 1.973 56.848 54.840 0.060 0.000 0.759 124 L CB -0.902 41.180 42.059 0.038 0.000 0.914 124 L HN 0.991 nan 8.230 nan 0.000 0.439 125 E N -0.410 119.810 120.200 0.034 0.000 2.038 125 E HA -0.334 4.038 4.350 0.035 0.000 0.195 125 E C 2.057 178.674 176.600 0.028 0.000 1.000 125 E CA 1.626 58.042 56.400 0.026 0.000 0.803 125 E CB -0.151 29.561 29.700 0.020 0.000 0.750 125 E HN 0.539 nan 8.360 nan 0.000 0.448 126 E N 0.354 120.574 120.200 0.032 0.000 2.150 126 E HA -0.174 4.198 4.350 0.035 0.000 0.193 126 E C 2.076 178.701 176.600 0.042 0.000 0.985 126 E CA 0.889 57.309 56.400 0.033 0.000 0.814 126 E CB -0.104 29.615 29.700 0.032 0.000 0.752 126 E HN 0.053 nan 8.360 nan 0.000 0.466 127 R N 0.188 120.721 120.500 0.055 0.000 2.075 127 R HA -0.042 4.319 4.340 0.035 0.000 0.232 127 R C 2.099 178.422 176.300 0.038 0.000 1.126 127 R CA 1.099 57.234 56.100 0.058 0.000 0.963 127 R CB -0.652 29.692 30.300 0.073 0.000 0.858 127 R HN 0.310 nan 8.270 nan 0.000 0.435 128 L N 0.653 121.894 121.223 0.030 0.000 1.932 128 L HA -0.029 4.332 4.340 0.035 0.000 0.213 128 L C 1.838 178.720 176.870 0.019 0.000 1.108 128 L CA 1.617 56.470 54.840 0.021 0.000 0.778 128 L CB -1.071 40.998 42.059 0.017 0.000 0.891 128 L HN 0.101 nan 8.230 nan 0.000 0.436 129 K N 0.000 120.410 120.400 0.017 0.000 2.780 129 K HA 0.000 4.341 4.320 0.035 0.000 0.191 129 K CA 0.000 56.296 56.287 0.015 0.000 0.838 129 K CB 0.000 32.508 32.500 0.013 0.000 1.064 129 K HN 0.000 nan 8.250 nan 0.000 0.543