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 2ec2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEYKSTRHAK YLCNYHFVWI PKYRRKVLTG EVAEYTKEVL RTIAEELGcE DATA SEQUENCE VLALEVMPDH IHLFVNcPPR YAPSYLANYF KGKSARLILK KFQELKKSTN DATA SEQUENCE GKLWTRSYFV STSGNVSSET IKKYIEEQWA 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 0.000 176.190 176.300 -0.183 0.000 1.140 1 M CA 0.000 55.220 55.300 -0.134 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.211 0.000 1.302 2 E N 0.709 120.756 120.200 -0.255 0.000 2.105 2 E HA 0.370 3.452 4.350 -2.113 0.000 0.285 2 E C -1.642 174.757 176.600 -0.334 0.000 1.055 2 E CA -0.002 56.283 56.400 -0.193 0.000 0.843 2 E CB 0.546 30.160 29.700 -0.144 0.000 1.067 2 E HN 0.228 nan 8.360 nan 0.000 0.398 3 Y N 2.767 122.978 120.300 -0.148 0.000 2.341 3 Y HA 0.240 3.526 4.550 -2.107 0.000 0.340 3 Y C 0.663 176.397 175.900 -0.277 0.000 0.997 3 Y CA -0.472 57.500 58.100 -0.213 0.000 1.149 3 Y CB 0.914 39.289 38.460 -0.143 0.000 1.171 3 Y HN 0.202 nan 8.280 nan 0.000 0.494 4 K N 1.314 121.471 120.400 -0.404 0.000 2.132 4 K HA 0.687 3.739 4.320 -2.113 0.000 0.241 4 K C -0.666 175.738 176.600 -0.327 0.000 1.000 4 K CA -0.827 55.180 56.287 -0.466 0.000 0.911 4 K CB 1.373 33.392 32.500 -0.802 0.000 1.093 4 K HN 0.455 nan 8.250 nan 0.000 0.460 5 S N 0.675 116.330 115.700 -0.076 0.000 2.720 5 S HA 0.198 3.401 4.470 -2.113 0.000 0.278 5 S C -0.485 174.193 174.600 0.130 0.000 1.172 5 S CA -0.814 57.433 58.200 0.078 0.000 1.019 5 S CB 1.457 64.684 63.200 0.045 0.000 1.049 5 S HN 0.717 nan 8.310 nan 0.000 0.483 6 T N 0.444 115.108 114.554 0.182 0.000 2.867 6 T HA 0.442 3.524 4.350 -2.113 0.000 0.286 6 T C 1.398 176.105 174.700 0.012 0.000 1.022 6 T CA -0.730 61.420 62.100 0.085 0.000 0.933 6 T CB 0.652 69.558 68.868 0.064 0.000 1.280 6 T HN 0.443 nan 8.240 nan 0.000 0.566 7 R N -0.196 120.253 120.500 -0.085 0.000 2.083 7 R HA -0.129 2.944 4.340 -2.113 0.000 0.237 7 R C 1.240 177.393 176.300 -0.244 0.000 1.137 7 R CA 1.852 57.805 56.100 -0.246 0.000 0.951 7 R CB -0.445 29.586 30.300 -0.449 0.000 0.851 7 R HN 0.807 nan 8.270 nan 0.000 0.434 8 H N -2.224 116.864 119.070 0.030 0.000 2.581 8 H HA 0.442 3.730 4.556 -2.114 0.000 0.275 8 H C -0.739 174.618 175.328 0.047 0.000 1.126 8 H CA -0.136 55.930 56.048 0.030 0.000 1.097 8 H CB 1.276 31.042 29.762 0.007 0.000 1.626 8 H HN 0.196 nan 8.280 nan 0.000 0.565 9 A N 1.163 124.081 122.820 0.163 0.000 2.540 9 A HA 0.426 3.478 4.320 -2.113 0.000 0.297 9 A C -1.329 176.369 177.584 0.190 0.000 1.056 9 A CA -0.877 51.249 52.037 0.147 0.000 0.700 9 A CB 1.539 20.598 19.000 0.098 0.000 1.280 9 A HN 0.204 nan 8.150 nan 0.000 0.398 10 K N 1.844 122.322 120.400 0.129 0.000 2.235 10 K HA 0.678 3.730 4.320 -2.113 0.000 0.266 10 K C -1.413 175.268 176.600 0.136 0.000 0.980 10 K CA -0.443 55.904 56.287 0.100 0.000 0.849 10 K CB 0.884 33.383 32.500 -0.002 0.000 1.098 10 K HN 0.876 nan 8.250 nan 0.000 0.445 11 Y N 1.909 122.240 120.300 0.051 0.000 2.562 11 Y HA 0.668 3.946 4.550 -2.119 0.000 0.345 11 Y C -2.030 173.904 175.900 0.058 0.000 1.045 11 Y CA -1.380 56.750 58.100 0.050 0.000 1.028 11 Y CB 1.410 39.874 38.460 0.006 0.000 1.297 11 Y HN 0.450 nan 8.280 nan 0.000 0.463 12 L N 3.107 124.375 121.223 0.074 0.000 2.516 12 L HA 0.709 3.781 4.340 -2.113 0.000 0.267 12 L C -1.874 174.944 176.870 -0.088 0.000 0.957 12 L CA -0.321 54.414 54.840 -0.174 0.000 0.860 12 L CB 1.557 43.271 42.059 -0.576 0.000 1.265 12 L HN 1.016 nan 8.230 nan 0.000 0.403 13 C N 3.137 122.362 119.300 -0.125 0.000 3.164 13 C HA 0.451 3.643 4.460 -2.113 0.000 0.250 13 C C -0.448 174.138 174.990 -0.673 0.000 1.151 13 C CA -1.032 57.765 59.018 -0.369 0.000 1.449 13 C CB -0.252 27.370 27.740 -0.197 0.000 1.825 13 C HN 0.683 nan 8.230 nan 0.000 0.478 14 N N 1.929 120.294 118.700 -0.559 0.000 2.419 14 N HA 0.525 3.997 4.740 -2.113 0.000 0.264 14 N C -0.987 174.278 175.510 -0.408 0.000 1.031 14 N CA 0.005 52.781 53.050 -0.457 0.000 0.951 14 N CB 0.590 38.893 38.487 -0.308 0.000 1.101 14 N HN 0.567 nan 8.380 nan 0.000 0.488 15 Y N 0.228 120.543 120.300 0.025 0.000 2.485 15 Y HA 0.362 3.631 4.550 -2.135 0.000 0.345 15 Y C 0.291 176.219 175.900 0.048 0.000 0.998 15 Y CA -0.986 57.076 58.100 -0.063 0.000 1.059 15 Y CB 1.613 39.885 38.460 -0.313 0.000 1.234 15 Y HN 0.352 nan 8.280 nan 0.000 0.461 16 H N 3.325 122.537 119.070 0.237 0.000 2.556 16 H HA 0.284 3.570 4.556 -2.116 0.000 0.310 16 H C -1.290 174.115 175.328 0.128 0.000 1.057 16 H CA -0.665 55.569 56.048 0.309 0.000 1.264 16 H CB 0.744 30.650 29.762 0.241 0.000 1.404 16 H HN 0.511 nan 8.280 nan 0.000 0.462 17 F N 1.914 122.193 119.950 0.549 0.000 2.404 17 F HA 0.357 3.676 4.527 -2.012 0.000 0.339 17 F C 0.375 176.501 175.800 0.544 0.000 1.105 17 F CA -0.726 57.594 58.000 0.534 0.000 1.087 17 F CB 1.491 40.803 39.000 0.520 0.000 1.143 17 F HN 0.123 nan 8.300 nan 0.000 0.491 18 V N 2.642 123.012 119.914 0.761 0.000 2.623 18 V HA 0.487 3.339 4.120 -2.113 0.000 0.304 18 V C -1.289 175.117 176.094 0.520 0.000 1.054 18 V CA -0.795 61.767 62.300 0.436 0.000 0.882 18 V CB 1.650 33.597 31.823 0.206 0.000 1.002 18 V HN 0.846 nan 8.190 nan 0.000 0.424 19 W N 5.769 127.162 121.300 0.155 0.000 3.018 19 W HA 0.905 4.114 4.660 -2.418 0.000 0.352 19 W C -1.458 175.111 176.519 0.083 0.000 1.230 19 W CA -1.283 56.115 57.345 0.089 0.000 1.162 19 W CB 1.154 30.597 29.460 -0.029 0.000 1.483 19 W HN 0.649 nan 8.180 nan 0.000 0.584 20 I N -0.420 120.392 120.570 0.403 0.000 3.002 20 I HA 0.803 3.705 4.170 -2.113 0.000 0.310 20 I C -2.571 173.889 176.117 0.572 0.000 1.087 20 I CA -2.848 58.653 61.300 0.336 0.000 1.017 20 I CB 2.524 40.649 38.000 0.209 0.000 1.226 20 I HN 0.195 nan 8.210 nan 0.000 0.443 21 P HA 0.267 nan 4.420 nan 0.000 0.278 21 P C -0.458 176.901 177.300 0.099 0.000 1.258 21 P CA -0.456 62.837 63.100 0.321 0.000 0.811 21 P CB 1.399 33.212 31.700 0.187 0.000 1.063 22 K N 0.823 121.164 120.400 -0.098 0.000 1.984 22 K HA -0.072 2.980 4.320 -2.113 0.000 0.209 22 K C 0.883 177.253 176.600 -0.384 0.000 1.046 22 K CA 1.757 57.828 56.287 -0.361 0.000 0.934 22 K CB -0.502 31.538 32.500 -0.767 0.000 0.717 22 K HN 0.525 nan 8.250 nan 0.000 0.438 23 Y N -0.297 120.021 120.300 0.030 0.000 2.418 23 Y HA 0.239 3.522 4.550 -2.113 0.000 0.327 23 Y C 1.880 177.794 175.900 0.022 0.000 1.309 23 Y CA -0.601 57.509 58.100 0.017 0.000 1.423 23 Y CB 0.712 39.170 38.460 -0.003 0.000 1.423 23 Y HN -0.152 nan 8.280 nan 0.000 0.532 24 R N -0.793 119.819 120.500 0.186 0.000 2.977 24 R HA 0.215 3.287 4.340 -2.113 0.000 0.161 24 R C -0.173 176.172 176.300 0.074 0.000 0.805 24 R CA -0.396 55.765 56.100 0.102 0.000 1.044 24 R CB 0.217 30.565 30.300 0.080 0.000 1.433 24 R HN 0.567 nan 8.270 nan 0.000 0.570 25 R N 3.623 124.163 120.500 0.067 0.000 4.662 25 R HA -0.108 2.964 4.340 -2.113 0.000 0.189 25 R C -0.473 175.841 176.300 0.024 0.000 0.345 25 R CA 0.614 56.735 56.100 0.036 0.000 0.933 25 R CB -0.902 29.411 30.300 0.021 0.000 0.923 25 R HN 0.194 nan 8.270 nan 0.000 0.272 26 K N 0.530 120.943 120.400 0.021 0.000 3.772 26 K HA -0.261 2.791 4.320 -2.113 0.000 0.274 26 K C 0.517 177.119 176.600 0.003 0.000 0.815 26 K CA 0.660 56.953 56.287 0.011 0.000 0.642 26 K CB -1.172 31.332 32.500 0.006 0.000 1.709 26 K HN 0.337 nan 8.250 nan 0.000 0.438 27 V N -0.026 119.895 119.914 0.012 0.000 2.446 27 V HA -0.091 2.761 4.120 -2.113 0.000 0.244 27 V C 1.271 177.341 176.094 -0.042 0.000 1.039 27 V CA 1.079 63.377 62.300 -0.004 0.000 1.045 27 V CB 0.043 31.889 31.823 0.040 0.000 0.681 27 V HN 0.404 nan 8.190 nan 0.000 0.459 28 L N 1.072 122.283 121.223 -0.020 0.000 2.315 28 L HA 0.491 3.563 4.340 -2.113 0.000 0.278 28 L C -0.153 176.696 176.870 -0.034 0.000 1.088 28 L CA 0.356 55.176 54.840 -0.033 0.000 0.899 28 L CB 0.848 42.913 42.059 0.010 0.000 1.277 28 L HN 0.196 nan 8.230 nan 0.000 0.431 29 T N 0.540 115.066 114.554 -0.047 0.000 2.840 29 T HA 0.516 3.598 4.350 -2.113 0.000 0.317 29 T C 0.851 175.544 174.700 -0.010 0.000 1.401 29 T CA 0.351 62.437 62.100 -0.023 0.000 1.028 29 T CB 1.492 70.354 68.868 -0.010 0.000 1.317 29 T HN 0.678 nan 8.240 nan 0.000 0.495 30 G N 3.526 112.331 108.800 0.009 0.000 3.282 30 G HA2 -0.443 2.249 3.960 -2.113 0.000 0.367 30 G HA3 -0.443 2.249 3.960 -2.113 0.000 0.367 30 G C 1.076 176.013 174.900 0.062 0.000 1.377 30 G CA 1.958 47.077 45.100 0.032 0.000 1.254 30 G HN 1.131 nan 8.290 nan 0.000 0.717 31 E N 0.551 120.806 120.200 0.092 0.000 2.051 31 E HA -0.050 3.032 4.350 -2.113 0.000 0.192 31 E C 2.659 179.384 176.600 0.208 0.000 0.991 31 E CA 2.035 58.555 56.400 0.199 0.000 0.799 31 E CB -0.497 29.374 29.700 0.286 0.000 0.748 31 E HN 0.505 nan 8.360 nan 0.000 0.449 32 V N 2.328 122.194 119.914 -0.081 0.000 2.231 32 V HA -0.209 2.643 4.120 -2.113 0.000 0.240 32 V C 2.741 178.779 176.094 -0.093 0.000 1.039 32 V CA 1.805 63.849 62.300 -0.427 0.000 0.998 32 V CB -1.119 30.406 31.823 -0.496 0.000 0.639 32 V HN 0.461 nan 8.190 nan 0.000 0.451 33 A N -0.059 122.732 122.820 -0.049 0.000 2.023 33 A HA -0.365 2.688 4.320 -2.113 0.000 0.223 33 A C 2.295 179.905 177.584 0.043 0.000 1.180 33 A CA 2.436 54.471 52.037 -0.003 0.000 0.659 33 A CB -0.642 18.350 19.000 -0.013 0.000 0.817 33 A HN 0.657 nan 8.150 nan 0.000 0.466 34 E N -1.783 118.470 120.200 0.089 0.000 2.152 34 E HA -0.191 2.891 4.350 -2.113 0.000 0.192 34 E C 1.752 178.477 176.600 0.209 0.000 0.983 34 E CA 1.338 57.815 56.400 0.129 0.000 0.818 34 E CB -0.298 29.486 29.700 0.140 0.000 0.758 34 E HN 0.702 nan 8.360 nan 0.000 0.467 35 Y N 1.726 122.083 120.300 0.095 0.000 2.269 35 Y HA -0.038 3.255 4.550 -2.094 0.000 0.294 35 Y C 2.343 178.304 175.900 0.103 0.000 1.120 35 Y CA 1.846 60.029 58.100 0.139 0.000 1.159 35 Y CB -0.467 38.161 38.460 0.280 0.000 1.024 35 Y HN 0.005 nan 8.280 nan 0.000 0.532 36 T N 0.291 114.911 114.554 0.110 0.000 2.607 36 T HA -0.249 2.833 4.350 -2.113 0.000 0.267 36 T C 1.841 176.546 174.700 0.009 0.000 1.049 36 T CA 2.005 64.141 62.100 0.059 0.000 1.162 36 T CB -0.342 68.586 68.868 0.099 0.000 0.863 36 T HN 0.194 nan 8.240 nan 0.000 0.424 37 K N 0.745 121.151 120.400 0.010 0.000 2.360 37 K HA -0.169 2.883 4.320 -2.113 0.000 0.201 37 K C 2.351 178.941 176.600 -0.016 0.000 1.046 37 K CA 1.470 57.748 56.287 -0.015 0.000 0.940 37 K CB -0.042 32.455 32.500 -0.005 0.000 0.748 37 K HN 0.619 nan 8.250 nan 0.000 0.465 38 E N -0.094 120.093 120.200 -0.023 0.000 2.290 38 E HA -0.088 2.994 4.350 -2.113 0.000 0.197 38 E C 1.674 178.214 176.600 -0.101 0.000 0.948 38 E CA 0.458 56.839 56.400 -0.032 0.000 0.895 38 E CB -0.080 29.647 29.700 0.044 0.000 0.865 38 E HN 0.039 nan 8.360 nan 0.000 0.486 39 V N 0.137 119.918 119.914 -0.221 0.000 2.453 39 V HA -0.085 2.767 4.120 -2.113 0.000 0.247 39 V C 2.356 178.441 176.094 -0.016 0.000 1.048 39 V CA 1.298 63.480 62.300 -0.196 0.000 1.049 39 V CB -0.872 30.767 31.823 -0.306 0.000 0.672 39 V HN 0.242 nan 8.190 nan 0.000 0.457 40 L N -0.273 120.957 121.223 0.012 0.000 2.046 40 L HA -0.119 2.953 4.340 -2.113 0.000 0.208 40 L C 3.154 180.061 176.870 0.061 0.000 1.077 40 L CA 1.992 56.867 54.840 0.057 0.000 0.747 40 L CB -0.735 41.287 42.059 -0.062 0.000 0.896 40 L HN 0.237 nan 8.230 nan 0.000 0.432 41 R N -0.392 120.113 120.500 0.008 0.000 2.096 41 R HA -0.165 2.907 4.340 -2.113 0.000 0.240 41 R C 2.285 178.624 176.300 0.065 0.000 1.139 41 R CA 2.064 58.179 56.100 0.024 0.000 0.952 41 R CB -1.033 29.270 30.300 0.005 0.000 0.854 41 R HN 0.373 nan 8.270 nan 0.000 0.436 42 T N 1.687 116.271 114.554 0.050 0.000 2.652 42 T HA -0.137 2.945 4.350 -2.113 0.000 0.267 42 T C 1.991 176.750 174.700 0.098 0.000 1.039 42 T CA 1.487 63.621 62.100 0.057 0.000 1.153 42 T CB -0.224 68.659 68.868 0.025 0.000 0.863 42 T HN 0.181 nan 8.240 nan 0.000 0.428 43 I N 1.189 121.850 120.570 0.152 0.000 2.286 43 I HA -0.180 2.722 4.170 -2.113 0.000 0.248 43 I C 2.892 179.136 176.117 0.213 0.000 1.115 43 I CA 0.970 62.386 61.300 0.192 0.000 1.392 43 I CB -0.510 37.656 38.000 0.276 0.000 1.065 43 I HN 0.206 nan 8.210 nan 0.000 0.418 44 A N 0.565 123.624 122.820 0.399 0.000 1.883 44 A HA -0.274 2.778 4.320 -2.113 0.000 0.217 44 A C 2.227 179.889 177.584 0.131 0.000 1.186 44 A CA 2.118 54.361 52.037 0.344 0.000 0.624 44 A CB -0.552 18.614 19.000 0.278 0.000 0.822 44 A HN 0.382 nan 8.150 nan 0.000 0.444 45 E N 0.263 120.522 120.200 0.099 0.000 2.204 45 E HA -0.126 2.956 4.350 -2.113 0.000 0.194 45 E C 1.824 178.453 176.600 0.048 0.000 0.989 45 E CA 1.294 57.732 56.400 0.064 0.000 0.824 45 E CB -0.270 29.462 29.700 0.054 0.000 0.756 45 E HN 0.705 nan 8.360 nan 0.000 0.477 46 E N -0.385 119.842 120.200 0.046 0.000 2.204 46 E HA -0.138 2.945 4.350 -2.113 0.000 0.195 46 E C 1.533 178.124 176.600 -0.016 0.000 0.990 46 E CA 0.800 57.219 56.400 0.033 0.000 0.821 46 E CB 0.034 29.772 29.700 0.062 0.000 0.750 46 E HN 0.359 nan 8.360 nan 0.000 0.477 47 L N -1.129 120.041 121.223 -0.090 0.000 2.616 47 L HA 0.192 3.264 4.340 -2.113 0.000 0.229 47 L C 1.432 178.318 176.870 0.025 0.000 1.110 47 L CA 0.354 55.074 54.840 -0.201 0.000 0.884 47 L CB 0.529 42.207 42.059 -0.634 0.000 1.115 47 L HN 0.267 nan 8.230 nan 0.000 0.481 48 G N -0.540 108.293 108.800 0.056 0.000 2.175 48 G HA2 -0.258 2.434 3.960 -2.113 0.000 0.244 48 G HA3 -0.258 2.434 3.960 -2.113 0.000 0.244 48 G C 0.354 175.326 174.900 0.119 0.000 0.982 48 G CA 0.024 45.187 45.100 0.106 0.000 0.641 48 G HN 0.305 nan 8.290 nan 0.000 0.527 49 c N 1.202 119.862 118.600 0.100 0.000 2.595 49 c HA 0.645 3.947 4.570 -2.113 0.000 0.384 49 c C 0.600 174.752 174.090 0.103 0.000 1.289 49 c CA -0.063 56.347 56.329 0.134 0.000 2.372 49 c CB 1.289 43.913 42.510 0.189 0.000 2.593 49 c HN 0.580 nan 8.230 nan 0.000 0.639 50 E N 1.212 121.453 120.200 0.069 0.000 2.244 50 E HA 0.395 3.477 4.350 -2.113 0.000 0.260 50 E C -1.435 175.145 176.600 -0.034 0.000 0.884 50 E CA -0.341 56.071 56.400 0.019 0.000 0.777 50 E CB 1.374 31.074 29.700 0.001 0.000 1.197 50 E HN 0.458 nan 8.360 nan 0.000 0.416 51 V N 5.797 125.691 119.914 -0.034 0.000 2.585 51 V HA -0.014 2.838 4.120 -2.113 0.000 0.296 51 V C 1.228 177.248 176.094 -0.124 0.000 1.035 51 V CA 0.440 62.694 62.300 -0.078 0.000 1.084 51 V CB 0.715 32.501 31.823 -0.062 0.000 0.953 51 V HN 0.766 nan 8.190 nan 0.000 0.483 52 L N 3.990 125.090 121.223 -0.206 0.000 2.575 52 L HA 0.585 3.657 4.340 -2.113 0.000 0.228 52 L C 0.704 177.532 176.870 -0.070 0.000 1.075 52 L CA 0.691 55.397 54.840 -0.224 0.000 0.867 52 L CB 0.240 41.981 42.059 -0.530 0.000 1.097 52 L HN 0.753 nan 8.230 nan 0.000 0.485 53 A N 0.611 123.419 122.820 -0.020 0.000 2.582 53 A HA 0.660 3.712 4.320 -2.113 0.000 0.297 53 A C -2.175 175.375 177.584 -0.057 0.000 1.059 53 A CA -0.358 51.692 52.037 0.021 0.000 0.705 53 A CB 1.714 20.791 19.000 0.128 0.000 1.279 53 A HN -0.069 nan 8.150 nan 0.000 0.404 54 L N 1.726 122.902 121.223 -0.077 0.000 2.516 54 L HA 0.719 3.791 4.340 -2.113 0.000 0.267 54 L C -0.662 176.148 176.870 -0.100 0.000 0.957 54 L CA -0.146 54.619 54.840 -0.124 0.000 0.860 54 L CB 1.774 43.758 42.059 -0.124 0.000 1.265 54 L HN 0.873 nan 8.230 nan 0.000 0.403 55 E N 4.455 124.586 120.200 -0.115 0.000 2.248 55 E HA 0.653 3.736 4.350 -2.113 0.000 0.267 55 E C -1.703 174.773 176.600 -0.206 0.000 0.877 55 E CA -0.928 55.411 56.400 -0.103 0.000 0.759 55 E CB 2.538 32.226 29.700 -0.020 0.000 1.182 55 E HN 0.362 nan 8.360 nan 0.000 0.418 56 V N 4.508 124.301 119.914 -0.201 0.000 2.327 56 V HA 0.240 3.092 4.120 -2.113 0.000 0.272 56 V C -0.283 175.678 176.094 -0.223 0.000 1.019 56 V CA -0.606 61.553 62.300 -0.235 0.000 0.814 56 V CB 0.808 32.554 31.823 -0.128 0.000 1.040 56 V HN 0.736 nan 8.190 nan 0.000 0.440 57 M N 4.888 124.268 119.600 -0.368 0.000 2.264 57 M HA 0.431 3.643 4.480 -2.113 0.000 0.352 57 M C -1.451 174.752 176.300 -0.161 0.000 1.173 57 M CA -2.434 52.723 55.300 -0.238 0.000 1.075 57 M CB 1.200 33.655 32.600 -0.241 0.000 1.621 57 M HN 0.071 nan 8.290 nan 0.000 0.457 58 P HA -0.269 nan 4.420 nan 0.000 0.225 58 P C 0.710 178.021 177.300 0.019 0.000 1.154 58 P CA 1.927 65.020 63.100 -0.012 0.000 0.885 58 P CB -0.141 31.560 31.700 0.002 0.000 0.785 59 D N -2.453 117.963 120.400 0.026 0.000 2.249 59 D HA -0.095 3.277 4.640 -2.113 0.000 0.205 59 D C 0.992 177.369 176.300 0.130 0.000 0.962 59 D CA 1.031 55.081 54.000 0.084 0.000 0.860 59 D CB -0.594 40.270 40.800 0.107 0.000 0.955 59 D HN 0.372 nan 8.370 nan 0.000 0.505 60 H N -1.580 117.469 119.070 -0.036 0.000 3.068 60 H HA 0.348 3.631 4.556 -2.122 0.000 0.342 60 H C -1.494 173.713 175.328 -0.201 0.000 1.284 60 H CA -0.961 55.022 56.048 -0.108 0.000 1.181 60 H CB 0.764 30.457 29.762 -0.114 0.000 1.898 60 H HN -0.257 nan 8.280 nan 0.000 0.540 61 I N 2.529 122.843 120.570 -0.426 0.000 2.437 61 I HA 0.203 3.105 4.170 -2.113 0.000 0.298 61 I C 0.353 176.333 176.117 -0.228 0.000 0.984 61 I CA -0.163 60.763 61.300 -0.624 0.000 1.214 61 I CB 0.841 37.989 38.000 -1.421 0.000 1.365 61 I HN 0.735 nan 8.210 nan 0.000 0.469 62 H N 6.538 125.487 119.070 -0.202 0.000 2.716 62 H HA 0.327 3.620 4.556 -2.105 0.000 0.260 62 H C -1.479 173.844 175.328 -0.008 0.000 1.280 62 H CA -0.785 55.255 56.048 -0.013 0.000 1.506 62 H CB 1.350 31.194 29.762 0.137 0.000 1.514 62 H HN 0.459 nan 8.280 nan 0.000 0.502 63 L N 5.138 126.296 121.223 -0.109 0.000 2.319 63 L HA 0.237 3.309 4.340 -2.113 0.000 0.280 63 L C -1.376 175.554 176.870 0.100 0.000 1.099 63 L CA -0.225 54.553 54.840 -0.104 0.000 0.828 63 L CB 0.382 42.354 42.059 -0.144 0.000 1.150 63 L HN 0.483 nan 8.230 nan 0.000 0.442 64 F N 7.259 127.087 119.950 -0.203 0.000 2.359 64 F HA 0.502 3.744 4.527 -2.143 0.000 0.370 64 F C -0.694 175.061 175.800 -0.074 0.000 1.077 64 F CA -1.199 56.721 58.000 -0.134 0.000 1.136 64 F CB 0.712 39.595 39.000 -0.195 0.000 1.387 64 F HN 0.293 nan 8.300 nan 0.000 0.468 65 V N 3.249 123.181 119.914 0.031 0.000 2.713 65 V HA 0.525 3.377 4.120 -2.113 0.000 0.307 65 V C -0.255 175.761 176.094 -0.130 0.000 1.052 65 V CA -0.949 61.338 62.300 -0.023 0.000 0.967 65 V CB 1.764 33.742 31.823 0.259 0.000 1.019 65 V HN 0.731 nan 8.190 nan 0.000 0.459 66 N N 1.942 120.553 118.700 -0.149 0.000 2.424 66 N HA 0.417 3.889 4.740 -2.113 0.000 0.271 66 N C -1.257 174.295 175.510 0.070 0.000 0.985 66 N CA -0.193 52.779 53.050 -0.131 0.000 0.921 66 N CB 1.633 39.998 38.487 -0.204 0.000 1.149 66 N HN 0.815 nan 8.380 nan 0.000 0.492 67 c N 3.186 121.884 118.600 0.163 0.000 2.707 67 c HA 0.580 3.882 4.570 -2.113 0.000 0.313 67 c C -2.289 171.969 174.090 0.279 0.000 1.209 67 c CA -1.072 55.437 56.329 0.300 0.000 1.635 67 c CB 1.855 44.647 42.510 0.469 0.000 2.206 67 c HN 0.633 nan 8.230 nan 0.000 0.485 68 P HA 0.078 nan 4.420 nan 0.000 0.266 68 P C -1.814 175.352 177.300 -0.224 0.000 1.193 68 P CA -0.497 62.474 63.100 -0.214 0.000 0.770 68 P CB 0.200 31.847 31.700 -0.089 0.000 0.836 69 P HA -0.108 nan 4.420 nan 0.000 0.230 69 P C 0.987 178.172 177.300 -0.191 0.000 1.158 69 P CA 1.188 64.142 63.100 -0.243 0.000 0.769 69 P CB 0.075 31.596 31.700 -0.299 0.000 0.807 70 R N -1.384 118.918 120.500 -0.330 0.000 2.275 70 R HA -0.005 3.067 4.340 -2.113 0.000 0.199 70 R C 0.090 176.131 176.300 -0.432 0.000 0.989 70 R CA 0.254 56.106 56.100 -0.414 0.000 1.016 70 R CB -0.706 29.259 30.300 -0.558 0.000 0.918 70 R HN 0.077 nan 8.270 nan 0.000 0.473 71 Y N 1.314 121.555 120.300 -0.099 0.000 2.326 71 Y HA 0.476 3.778 4.550 -2.081 0.000 0.337 71 Y C 0.373 176.254 175.900 -0.031 0.000 1.023 71 Y CA -1.296 56.757 58.100 -0.078 0.000 1.143 71 Y CB 1.354 39.797 38.460 -0.029 0.000 1.183 71 Y HN 0.076 nan 8.280 nan 0.000 0.485 72 A N 5.938 128.829 122.820 0.119 0.000 2.366 72 A HA 0.354 3.406 4.320 -2.113 0.000 0.272 72 A C -1.622 175.993 177.584 0.051 0.000 1.135 72 A CA -1.459 50.619 52.037 0.068 0.000 0.804 72 A CB 0.299 19.334 19.000 0.058 0.000 1.064 72 A HN 0.621 nan 8.150 nan 0.000 0.499 73 P HA -0.270 nan 4.420 nan 0.000 0.222 73 P C 1.714 179.042 177.300 0.046 0.000 1.157 73 P CA 2.438 65.493 63.100 -0.075 0.000 0.905 73 P CB 0.122 31.755 31.700 -0.112 0.000 0.792 74 S N -1.947 113.791 115.700 0.063 0.000 2.351 74 S HA -0.241 2.961 4.470 -2.113 0.000 0.220 74 S C 1.838 176.389 174.600 -0.082 0.000 1.035 74 S CA 1.532 59.740 58.200 0.014 0.000 1.031 74 S CB -1.540 61.724 63.200 0.106 0.000 0.928 74 S HN 0.214 nan 8.310 nan 0.000 0.433 75 Y N 2.240 122.485 120.300 -0.092 0.000 2.193 75 Y HA -0.175 3.113 4.550 -2.103 0.000 0.285 75 Y C 1.897 177.667 175.900 -0.216 0.000 1.166 75 Y CA 1.327 59.365 58.100 -0.103 0.000 1.181 75 Y CB -0.412 38.025 38.460 -0.038 0.000 0.976 75 Y HN 0.151 nan 8.280 nan 0.000 0.520 76 L N -0.711 120.358 121.223 -0.256 0.000 2.027 76 L HA -0.167 2.905 4.340 -2.113 0.000 0.206 76 L C 2.829 179.284 176.870 -0.693 0.000 1.074 76 L CA 1.081 55.594 54.840 -0.544 0.000 0.745 76 L CB -1.037 40.806 42.059 -0.359 0.000 0.898 76 L HN 0.289 nan 8.230 nan 0.000 0.433 77 A N 0.220 122.643 122.820 -0.663 0.000 1.908 77 A HA -0.231 2.822 4.320 -2.113 0.000 0.218 77 A C 2.020 179.142 177.584 -0.770 0.000 1.181 77 A CA 2.029 53.547 52.037 -0.864 0.000 0.627 77 A CB -0.782 17.524 19.000 -1.156 0.000 0.818 77 A HN 0.525 nan 8.150 nan 0.000 0.445 78 N N -2.323 116.019 118.700 -0.597 0.000 2.396 78 N HA -0.123 3.349 4.740 -2.113 0.000 0.180 78 N C 1.611 176.836 175.510 -0.477 0.000 1.028 78 N CA 1.205 53.977 53.050 -0.464 0.000 0.893 78 N CB -0.162 38.144 38.487 -0.302 0.000 0.967 78 N HN 0.671 nan 8.380 nan 0.000 0.440 79 Y N 0.879 120.754 120.300 -0.708 0.000 2.130 79 Y HA -0.146 3.115 4.550 -2.148 0.000 0.287 79 Y C 1.882 177.420 175.900 -0.604 0.000 1.124 79 Y CA 1.412 59.073 58.100 -0.732 0.000 1.118 79 Y CB -0.308 37.551 38.460 -1.002 0.000 0.994 79 Y HN -0.154 nan 8.280 nan 0.000 0.497 80 F N 0.864 120.595 119.950 -0.366 0.000 2.025 80 F HA -0.279 4.337 4.527 0.148 0.000 0.297 80 F C 2.376 177.869 175.800 -0.512 0.000 1.132 80 F CA 2.056 59.824 58.000 -0.386 0.000 1.191 80 F CB -1.009 37.738 39.000 -0.422 0.000 0.963 80 F HN -0.081 nan 8.300 nan 0.000 0.481 81 K N -0.317 119.635 120.400 -0.747 0.000 2.044 81 K HA -0.177 2.875 4.320 -2.113 0.000 0.210 81 K C 2.375 178.837 176.600 -0.230 0.000 1.049 81 K CA 1.488 57.203 56.287 -0.953 0.000 0.927 81 K CB -1.042 30.668 32.500 -1.316 0.000 0.713 81 K HN 0.415 nan 8.250 nan 0.000 0.443 82 G N 0.922 109.560 108.800 -0.270 0.000 2.408 82 G HA2 -0.231 2.461 3.960 -2.113 0.000 0.217 82 G HA3 -0.231 2.461 3.960 -2.113 0.000 0.217 82 G C 1.557 176.377 174.900 -0.133 0.000 1.150 82 G CA 0.660 45.669 45.100 -0.153 0.000 0.776 82 G HN 0.106 nan 8.290 nan 0.000 0.542 83 K N 1.093 121.350 120.400 -0.238 0.000 2.186 83 K HA 0.025 3.077 4.320 -2.113 0.000 0.202 83 K C 2.908 179.483 176.600 -0.042 0.000 1.052 83 K CA 1.169 57.319 56.287 -0.228 0.000 0.965 83 K CB -0.161 32.076 32.500 -0.438 0.000 0.746 83 K HN 0.371 nan 8.250 nan 0.000 0.457 84 S N -0.088 115.655 115.700 0.070 0.000 2.371 84 S HA -0.059 3.143 4.470 -2.113 0.000 0.224 84 S C 2.233 176.992 174.600 0.264 0.000 1.029 84 S CA 0.905 59.231 58.200 0.209 0.000 0.978 84 S CB -0.515 62.903 63.200 0.363 0.000 0.833 84 S HN 0.215 nan 8.310 nan 0.000 0.466 85 A N 2.619 125.646 122.820 0.345 0.000 1.873 85 A HA -0.153 2.899 4.320 -2.113 0.000 0.218 85 A C 2.361 179.977 177.584 0.053 0.000 1.193 85 A CA 1.875 53.986 52.037 0.123 0.000 0.629 85 A CB -0.939 18.111 19.000 0.084 0.000 0.826 85 A HN 0.593 nan 8.150 nan 0.000 0.447 86 R N -0.801 119.728 120.500 0.047 0.000 2.120 86 R HA -0.074 2.998 4.340 -2.113 0.000 0.234 86 R C 1.827 178.165 176.300 0.063 0.000 1.123 86 R CA 1.505 57.620 56.100 0.026 0.000 0.975 86 R CB -0.292 30.000 30.300 -0.013 0.000 0.866 86 R HN 0.559 nan 8.270 nan 0.000 0.446 87 L N -0.540 120.742 121.223 0.099 0.000 2.130 87 L HA 0.007 3.079 4.340 -2.113 0.000 0.200 87 L C 2.251 179.299 176.870 0.297 0.000 1.075 87 L CA 0.654 55.597 54.840 0.173 0.000 0.768 87 L CB -0.327 41.818 42.059 0.144 0.000 0.933 87 L HN 0.097 nan 8.230 nan 0.000 0.451 88 I N 0.167 120.913 120.570 0.294 0.000 2.145 88 I HA -0.366 2.536 4.170 -2.113 0.000 0.244 88 I C 2.449 178.756 176.117 0.317 0.000 1.075 88 I CA 1.636 63.162 61.300 0.375 0.000 1.332 88 I CB -0.379 37.716 38.000 0.159 0.000 1.033 88 I HN 0.229 nan 8.210 nan 0.000 0.410 89 L N 0.219 121.535 121.223 0.155 0.000 2.042 89 L HA -0.255 2.817 4.340 -2.113 0.000 0.210 89 L C 2.602 179.551 176.870 0.131 0.000 1.076 89 L CA 1.368 56.274 54.840 0.110 0.000 0.749 89 L CB -0.604 41.479 42.059 0.040 0.000 0.893 89 L HN 0.183 nan 8.230 nan 0.000 0.432 90 K N 0.871 121.350 120.400 0.132 0.000 1.985 90 K HA -0.167 2.886 4.320 -2.113 0.000 0.210 90 K C 1.849 178.480 176.600 0.052 0.000 1.047 90 K CA 1.605 57.942 56.287 0.085 0.000 0.932 90 K CB -0.073 32.476 32.500 0.082 0.000 0.716 90 K HN -0.036 nan 8.250 nan 0.000 0.439 91 K N -0.915 119.529 120.400 0.072 0.000 2.504 91 K HA 0.063 3.115 4.320 -2.113 0.000 0.199 91 K C -0.661 175.662 176.600 -0.462 0.000 1.028 91 K CA 0.029 56.200 56.287 -0.193 0.000 1.164 91 K CB 0.164 32.450 32.500 -0.356 0.000 0.877 91 K HN 0.087 nan 8.250 nan 0.000 0.508 92 F N 0.071 119.997 119.950 -0.041 0.000 2.556 92 F HA 0.158 3.419 4.527 -2.110 0.000 0.384 92 F C 0.816 176.598 175.800 -0.030 0.000 1.493 92 F CA -0.652 57.325 58.000 -0.038 0.000 1.119 92 F CB 0.869 39.859 39.000 -0.018 0.000 1.280 92 F HN -0.138 nan 8.300 nan 0.000 0.525 93 Q N 0.394 120.226 119.800 0.054 0.000 2.242 93 Q HA -0.270 2.802 4.340 -2.113 0.000 0.211 93 Q C 2.022 178.041 176.000 0.032 0.000 0.992 93 Q CA 1.839 57.660 55.803 0.030 0.000 0.889 93 Q CB -0.047 28.686 28.738 -0.009 0.000 0.913 93 Q HN 0.557 nan 8.270 nan 0.000 0.422 94 E N 0.657 120.881 120.200 0.041 0.000 2.118 94 E HA -0.149 2.933 4.350 -2.113 0.000 0.195 94 E C 1.735 178.355 176.600 0.032 0.000 0.992 94 E CA 0.811 57.231 56.400 0.032 0.000 0.804 94 E CB -0.231 29.494 29.700 0.042 0.000 0.741 94 E HN 0.278 nan 8.360 nan 0.000 0.458 95 L N 0.191 121.455 121.223 0.068 0.000 2.270 95 L HA 0.042 3.114 4.340 -2.113 0.000 0.210 95 L C 2.213 179.085 176.870 0.004 0.000 1.104 95 L CA 0.889 55.744 54.840 0.026 0.000 0.804 95 L CB -0.235 41.842 42.059 0.031 0.000 0.937 95 L HN 0.006 nan 8.230 nan 0.000 0.450 96 K N 0.256 120.671 120.400 0.026 0.000 2.097 96 K HA -0.250 2.802 4.320 -2.113 0.000 0.206 96 K C 2.118 178.713 176.600 -0.007 0.000 1.049 96 K CA 1.524 57.818 56.287 0.011 0.000 0.933 96 K CB 0.107 32.620 32.500 0.021 0.000 0.717 96 K HN 0.229 nan 8.250 nan 0.000 0.442 97 K N 0.739 121.131 120.400 -0.012 0.000 1.984 97 K HA -0.062 2.991 4.320 -2.113 0.000 0.209 97 K C 1.310 177.877 176.600 -0.055 0.000 1.046 97 K CA 1.728 57.999 56.287 -0.026 0.000 0.934 97 K CB -0.214 32.273 32.500 -0.022 0.000 0.717 97 K HN 0.096 nan 8.250 nan 0.000 0.438 98 S N -0.769 114.885 115.700 -0.076 0.000 2.967 98 S HA 0.045 3.247 4.470 -2.113 0.000 0.254 98 S C 0.651 175.108 174.600 -0.239 0.000 1.089 98 S CA 0.470 58.584 58.200 -0.143 0.000 1.183 98 S CB 0.277 63.401 63.200 -0.127 0.000 0.848 98 S HN 0.406 nan 8.310 nan 0.000 0.477 99 T N 0.933 115.392 114.554 -0.158 0.000 3.466 99 T HA 0.195 3.277 4.350 -2.113 0.000 0.281 99 T C -0.233 174.497 174.700 0.050 0.000 0.857 99 T CA -0.075 61.979 62.100 -0.077 0.000 0.961 99 T CB -0.350 68.547 68.868 0.048 0.000 1.211 99 T HN 0.498 nan 8.240 nan 0.000 0.559 100 N N 1.535 120.242 118.700 0.011 0.000 2.726 100 N HA -0.148 3.324 4.740 -2.113 0.000 0.253 100 N C 0.395 175.924 175.510 0.033 0.000 1.059 100 N CA 0.747 53.811 53.050 0.024 0.000 0.701 100 N CB -1.300 37.204 38.487 0.028 0.000 0.899 100 N HN 0.922 nan 8.380 nan 0.000 0.548 101 G N 0.835 109.646 108.800 0.017 0.000 2.372 101 G HA2 -0.304 2.388 3.960 -2.113 0.000 0.297 101 G HA3 -0.304 2.388 3.960 -2.113 0.000 0.297 101 G C -0.120 174.781 174.900 0.002 0.000 1.005 101 G CA 0.887 45.988 45.100 0.002 0.000 1.173 101 G HN 0.570 nan 8.290 nan 0.000 0.511 102 K N -0.156 120.251 120.400 0.011 0.000 2.895 102 K HA 0.292 3.344 4.320 -2.113 0.000 0.191 102 K C 0.687 177.244 176.600 -0.071 0.000 1.117 102 K CA -0.857 55.432 56.287 0.002 0.000 0.988 102 K CB 1.015 33.561 32.500 0.076 0.000 1.181 102 K HN 0.143 nan 8.250 nan 0.000 0.598 103 L N 0.328 121.397 121.223 -0.258 0.000 2.249 103 L HA 0.279 3.351 4.340 -2.113 0.000 0.207 103 L C -0.434 176.037 176.870 -0.666 0.000 1.090 103 L CA 1.203 55.684 54.840 -0.599 0.000 0.802 103 L CB 0.258 41.735 42.059 -0.971 0.000 0.947 103 L HN 0.394 nan 8.230 nan 0.000 0.453 104 W N -0.820 120.516 121.300 0.059 0.000 2.882 104 W HA 0.553 3.989 4.660 -2.040 0.000 0.345 104 W C 0.339 176.873 176.519 0.026 0.000 1.125 104 W CA -0.695 56.700 57.345 0.083 0.000 1.167 104 W CB 0.422 29.934 29.460 0.086 0.000 1.431 104 W HN -0.109 nan 8.180 nan 0.000 0.543 105 T N -0.851 113.885 114.554 0.304 0.000 2.788 105 T HA 0.259 3.341 4.350 -2.113 0.000 0.287 105 T C 0.526 175.336 174.700 0.184 0.000 1.007 105 T CA -0.579 61.621 62.100 0.168 0.000 1.005 105 T CB 1.230 70.175 68.868 0.128 0.000 1.012 105 T HN 0.506 nan 8.240 nan 0.000 0.530 106 R N 1.095 121.669 120.500 0.123 0.000 2.978 106 R HA 0.338 3.410 4.340 -2.113 0.000 0.298 106 R C -0.372 176.007 176.300 0.132 0.000 1.296 106 R CA -0.133 56.036 56.100 0.115 0.000 1.181 106 R CB -0.672 29.675 30.300 0.078 0.000 1.348 106 R HN 0.654 nan 8.270 nan 0.000 0.585 107 S N -0.157 115.639 115.700 0.160 0.000 2.689 107 S HA 0.672 3.874 4.470 -2.113 0.000 0.306 107 S C -1.280 173.494 174.600 0.291 0.000 1.104 107 S CA -0.509 57.782 58.200 0.152 0.000 0.973 107 S CB 1.605 64.865 63.200 0.101 0.000 1.121 107 S HN 0.361 nan 8.310 nan 0.000 0.523 108 Y N -0.763 119.633 120.300 0.160 0.000 2.677 108 Y HA 0.735 4.031 4.550 -2.091 0.000 0.334 108 Y C -2.024 174.055 175.900 0.300 0.000 1.196 108 Y CA -1.614 56.638 58.100 0.253 0.000 1.059 108 Y CB 0.701 39.279 38.460 0.197 0.000 1.315 108 Y HN 0.548 nan 8.280 nan 0.000 0.455 109 F N 3.323 123.498 119.950 0.375 0.000 2.507 109 F HA 0.726 3.975 4.527 -2.130 0.000 0.328 109 F C -1.765 174.239 175.800 0.339 0.000 1.136 109 F CA -1.076 57.046 58.000 0.203 0.000 0.930 109 F CB 1.571 40.637 39.000 0.109 0.000 1.166 109 F HN 0.697 nan 8.300 nan 0.000 0.436 110 V N 5.524 125.235 119.914 -0.338 0.000 2.680 110 V HA 0.846 3.698 4.120 -2.113 0.000 0.309 110 V C -1.435 174.282 176.094 -0.628 0.000 1.052 110 V CA -0.084 62.009 62.300 -0.345 0.000 0.908 110 V CB 1.855 33.615 31.823 -0.105 0.000 1.001 110 V HN 0.883 nan 8.190 nan 0.000 0.431 111 S N 3.842 119.333 115.700 -0.349 0.000 2.566 111 S HA 0.611 3.813 4.470 -2.113 0.000 0.273 111 S C -0.391 174.274 174.600 0.107 0.000 1.157 111 S CA -0.036 58.067 58.200 -0.162 0.000 0.938 111 S CB 1.644 64.740 63.200 -0.174 0.000 1.087 111 S HN 1.363 nan 8.310 nan 0.000 0.474 112 T N 2.031 116.648 114.554 0.107 0.000 2.918 112 T HA 0.597 3.679 4.350 -2.113 0.000 0.302 112 T C 0.238 175.015 174.700 0.129 0.000 1.045 112 T CA -0.505 61.666 62.100 0.119 0.000 1.114 112 T CB 1.248 70.170 68.868 0.090 0.000 0.965 112 T HN 0.474 nan 8.240 nan 0.000 0.540 113 S N 0.232 115.989 115.700 0.096 0.000 2.570 113 S HA 0.837 4.039 4.470 -2.113 0.000 0.286 113 S C -0.310 174.323 174.600 0.055 0.000 1.099 113 S CA 0.209 58.493 58.200 0.140 0.000 0.913 113 S CB 1.121 64.498 63.200 0.295 0.000 1.085 113 S HN 1.729 nan 8.310 nan 0.000 0.480 114 G N 3.017 111.853 108.800 0.060 0.000 2.379 114 G HA2 0.095 2.787 3.960 -2.113 0.000 0.609 114 G HA3 0.095 2.787 3.960 -2.113 0.000 0.609 114 G C -1.702 173.221 174.900 0.039 0.000 1.484 114 G CA -1.071 44.039 45.100 0.017 0.000 0.921 114 G HN 0.754 nan 8.290 nan 0.000 0.658 115 N N -1.533 117.197 118.700 0.050 0.000 2.502 115 N HA 0.781 4.253 4.740 -2.113 0.000 0.280 115 N C -0.500 175.068 175.510 0.097 0.000 1.223 115 N CA -0.747 52.342 53.050 0.064 0.000 0.966 115 N CB 2.085 40.608 38.487 0.060 0.000 1.203 115 N HN 0.580 nan 8.380 nan 0.000 0.565 116 V N -0.093 119.870 119.914 0.081 0.000 2.686 116 V HA 0.572 3.424 4.120 -2.113 0.000 0.306 116 V C -0.512 175.612 176.094 0.051 0.000 1.065 116 V CA -0.876 61.472 62.300 0.081 0.000 0.894 116 V CB 1.333 33.191 31.823 0.059 0.000 1.004 116 V HN 0.885 nan 8.190 nan 0.000 0.424 117 S N 2.531 118.257 115.700 0.043 0.000 2.681 117 S HA 0.458 3.660 4.470 -2.113 0.000 0.299 117 S C 1.071 175.681 174.600 0.016 0.000 1.113 117 S CA -0.018 58.199 58.200 0.030 0.000 1.013 117 S CB 1.859 65.078 63.200 0.032 0.000 1.076 117 S HN 0.533 nan 8.310 nan 0.000 0.534 118 S N 1.036 116.747 115.700 0.018 0.000 2.374 118 S HA -0.132 3.070 4.470 -2.113 0.000 0.227 118 S C 1.657 176.265 174.600 0.013 0.000 1.037 118 S CA 1.961 60.171 58.200 0.017 0.000 1.024 118 S CB -0.725 62.487 63.200 0.020 0.000 0.861 118 S HN 0.841 nan 8.310 nan 0.000 0.456 119 E N 0.731 120.938 120.200 0.011 0.000 2.097 119 E HA -0.119 2.963 4.350 -2.113 0.000 0.196 119 E C 2.277 178.872 176.600 -0.009 0.000 1.000 119 E CA 1.791 58.195 56.400 0.007 0.000 0.804 119 E CB -0.715 28.990 29.700 0.009 0.000 0.740 119 E HN 0.494 nan 8.360 nan 0.000 0.454 120 T N 0.824 115.360 114.554 -0.028 0.000 2.674 120 T HA -0.121 2.961 4.350 -2.113 0.000 0.265 120 T C 1.999 176.656 174.700 -0.072 0.000 1.039 120 T CA 1.336 63.380 62.100 -0.094 0.000 1.150 120 T CB -0.340 68.437 68.868 -0.151 0.000 0.864 120 T HN 0.101 nan 8.240 nan 0.000 0.427 121 I N 0.703 121.255 120.570 -0.030 0.000 2.179 121 I HA -0.189 2.713 4.170 -2.113 0.000 0.242 121 I C 2.586 178.738 176.117 0.058 0.000 1.088 121 I CA 1.292 62.602 61.300 0.016 0.000 1.357 121 I CB -0.366 37.647 38.000 0.021 0.000 1.051 121 I HN 0.109 nan 8.210 nan 0.000 0.409 122 K N 1.276 121.700 120.400 0.041 0.000 2.009 122 K HA -0.212 2.840 4.320 -2.113 0.000 0.210 122 K C 2.047 178.672 176.600 0.042 0.000 1.049 122 K CA 1.446 57.764 56.287 0.051 0.000 0.929 122 K CB -0.397 32.130 32.500 0.044 0.000 0.714 122 K HN 0.126 nan 8.250 nan 0.000 0.440 123 K N -0.535 119.880 120.400 0.025 0.000 2.127 123 K HA -0.256 2.796 4.320 -2.113 0.000 0.208 123 K C 2.164 178.770 176.600 0.009 0.000 1.047 123 K CA 1.744 58.038 56.287 0.011 0.000 0.927 123 K CB -0.225 32.270 32.500 -0.008 0.000 0.716 123 K HN 0.236 nan 8.250 nan 0.000 0.450 124 Y N 0.842 121.083 120.300 -0.097 0.000 2.243 124 Y HA -0.066 3.218 4.550 -2.111 0.000 0.293 124 Y C 1.778 177.597 175.900 -0.136 0.000 1.124 124 Y CA 1.183 59.211 58.100 -0.121 0.000 1.159 124 Y CB -0.133 38.242 38.460 -0.142 0.000 1.008 124 Y HN -0.035 nan 8.280 nan 0.000 0.527 125 I N 0.455 120.899 120.570 -0.211 0.000 2.179 125 I HA -0.300 2.602 4.170 -2.113 0.000 0.242 125 I C 2.382 178.286 176.117 -0.355 0.000 1.088 125 I CA 1.993 63.088 61.300 -0.341 0.000 1.357 125 I CB -0.412 37.567 38.000 -0.036 0.000 1.051 125 I HN 0.241 nan 8.210 nan 0.000 0.409 126 E N 0.423 120.589 120.200 -0.056 0.000 2.204 126 E HA -0.235 2.847 4.350 -2.113 0.000 0.194 126 E C 1.848 178.477 176.600 0.048 0.000 0.989 126 E CA 1.030 57.507 56.400 0.129 0.000 0.824 126 E CB 0.095 29.859 29.700 0.107 0.000 0.756 126 E HN 0.559 nan 8.360 nan 0.000 0.477 127 E N -0.407 119.722 120.200 -0.118 0.000 2.474 127 E HA -0.074 3.008 4.350 -2.113 0.000 0.195 127 E C 1.298 177.770 176.600 -0.215 0.000 1.039 127 E CA 0.063 56.396 56.400 -0.112 0.000 0.881 127 E CB 0.308 29.956 29.700 -0.087 0.000 0.970 127 E HN 0.094 nan 8.360 nan 0.000 0.486 128 Q N -0.395 119.136 119.800 -0.447 0.000 2.425 128 Q HA 0.032 3.104 4.340 -2.113 0.000 0.204 128 Q C 0.879 176.635 176.000 -0.407 0.000 0.933 128 Q CA 0.464 55.944 55.803 -0.539 0.000 0.939 128 Q CB -0.165 28.052 28.738 -0.868 0.000 1.044 128 Q HN 0.490 nan 8.270 nan 0.000 0.513 129 W N 1.237 122.465 121.300 -0.120 0.000 2.441 129 W HA 0.100 3.493 4.660 -2.111 0.000 0.302 129 W C 1.430 177.916 176.519 -0.054 0.000 1.191 129 W CA 0.310 57.609 57.345 -0.077 0.000 1.327 129 W CB -0.135 29.286 29.460 -0.065 0.000 1.128 129 W HN -0.047 nan 8.180 nan 0.000 0.522 130 A N 0.000 122.923 122.820 0.171 0.000 2.254 130 A HA 0.000 3.052 4.320 -2.113 0.000 0.244 130 A CA 0.000 52.093 52.037 0.094 0.000 0.836 130 A CB 0.000 19.035 19.000 0.058 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486