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 3k8b_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKNNV KGIFTKIAGH AEEYGAETLE RMFITYPPTK TYFPHFDLSH DATA SEQUENCE GSAQIKGHGK KVVAALIEAA NHIDDIAGTL SKLSDLHAHK LRVDPVNFKL DATA SEQUENCE LGQCFLVVVA IHHPAALTPE VHASLDKFLC AVGTVLTAKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.113 176.094 0.031 0.000 1.182 1 V CA 0.000 62.314 62.300 0.023 0.000 1.235 1 V CB 0.000 31.833 31.823 0.017 0.000 1.184 2 L N 3.850 125.100 121.223 0.046 0.000 2.628 2 L HA 0.124 4.799 4.340 0.557 0.000 0.292 2 L C 1.230 178.122 176.870 0.035 0.000 1.250 2 L CA 0.939 55.810 54.840 0.052 0.000 0.892 2 L CB -0.042 42.060 42.059 0.071 0.000 1.138 2 L HN 0.995 nan 8.230 nan 0.000 0.502 3 S N 1.803 117.522 115.700 0.032 0.000 2.686 3 S HA 0.586 5.390 4.470 0.557 0.000 0.270 3 S C 1.204 175.815 174.600 0.019 0.000 1.194 3 S CA -0.256 57.958 58.200 0.023 0.000 0.990 3 S CB 0.824 64.037 63.200 0.022 0.000 1.029 3 S HN 0.668 nan 8.310 nan 0.000 0.560 4 A N 0.342 123.171 122.820 0.014 0.000 1.972 4 A HA 0.170 4.825 4.320 0.557 0.000 0.219 4 A C 2.248 179.838 177.584 0.010 0.000 1.169 4 A CA 1.644 53.687 52.037 0.010 0.000 0.635 4 A CB -1.586 17.419 19.000 0.009 0.000 0.810 4 A HN 1.131 nan 8.150 nan 0.000 0.446 5 A N 0.409 123.238 122.820 0.014 0.000 1.854 5 A HA -0.109 4.545 4.320 0.557 0.000 0.214 5 A C 1.714 179.309 177.584 0.020 0.000 1.192 5 A CA 1.710 53.757 52.037 0.016 0.000 0.611 5 A CB -0.669 18.342 19.000 0.019 0.000 0.832 5 A HN 0.429 nan 8.150 nan 0.000 0.442 6 D N 0.382 120.798 120.400 0.026 0.000 2.157 6 D HA -0.201 4.773 4.640 0.557 0.000 0.191 6 D C 1.813 178.120 176.300 0.012 0.000 1.004 6 D CA 1.803 55.824 54.000 0.035 0.000 0.854 6 D CB -0.331 40.498 40.800 0.049 0.000 0.936 6 D HN 0.521 nan 8.370 nan 0.000 0.446 7 K N 0.050 120.449 120.400 -0.002 0.000 2.148 7 K HA -0.023 4.631 4.320 0.557 0.000 0.204 7 K C 1.798 178.376 176.600 -0.036 0.000 1.050 7 K CA 0.535 56.801 56.287 -0.034 0.000 0.942 7 K CB -0.031 32.455 32.500 -0.023 0.000 0.724 7 K HN 0.201 nan 8.250 nan 0.000 0.446 8 N N 0.936 119.629 118.700 -0.011 0.000 2.333 8 N HA -0.045 5.030 4.740 0.557 0.000 0.178 8 N C 1.302 176.817 175.510 0.007 0.000 1.018 8 N CA 0.620 53.668 53.050 -0.004 0.000 0.882 8 N CB 0.041 38.530 38.487 0.003 0.000 0.984 8 N HN 0.170 nan 8.380 nan 0.000 0.434 9 N N 0.728 119.438 118.700 0.016 0.000 2.244 9 N HA -0.074 5.001 4.740 0.557 0.000 0.183 9 N C 1.785 177.321 175.510 0.043 0.000 1.016 9 N CA 0.509 53.580 53.050 0.034 0.000 0.866 9 N CB -0.321 38.194 38.487 0.048 0.000 0.980 9 N HN 0.022 nan 8.380 nan 0.000 0.430 10 V N 0.988 120.909 119.914 0.012 0.000 2.407 10 V HA -0.085 4.369 4.120 0.557 0.000 0.245 10 V C 1.954 178.065 176.094 0.029 0.000 1.041 10 V CA 1.281 63.575 62.300 -0.010 0.000 1.040 10 V CB -0.206 31.489 31.823 -0.214 0.000 0.671 10 V HN 0.251 nan 8.190 nan 0.000 0.455 11 K N 0.180 120.563 120.400 -0.027 0.000 2.211 11 K HA -0.067 4.587 4.320 0.557 0.000 0.203 11 K C 2.153 178.788 176.600 0.057 0.000 1.050 11 K CA 1.224 57.512 56.287 0.001 0.000 0.945 11 K CB -0.491 31.990 32.500 -0.030 0.000 0.732 11 K HN 0.549 nan 8.250 nan 0.000 0.451 12 G N 2.022 110.849 108.800 0.045 0.000 2.453 12 G HA2 -0.259 4.035 3.960 0.557 0.000 0.215 12 G HA3 -0.259 4.035 3.960 0.557 0.000 0.215 12 G C 1.537 176.456 174.900 0.031 0.000 1.201 12 G CA 1.023 46.143 45.100 0.033 0.000 0.784 12 G HN 0.379 nan 8.290 nan 0.000 0.545 13 I N -2.252 118.343 120.570 0.042 0.000 2.546 13 I HA 0.154 4.659 4.170 0.557 0.000 0.255 13 I C 2.230 178.326 176.117 -0.035 0.000 1.163 13 I CA 1.113 62.406 61.300 -0.011 0.000 1.457 13 I CB -0.123 37.874 38.000 -0.004 0.000 1.092 13 I HN 0.057 nan 8.210 nan 0.000 0.434 14 F N 1.164 121.128 119.950 0.023 0.000 2.325 14 F HA -0.065 4.795 4.527 0.555 0.000 0.299 14 F C 2.414 178.236 175.800 0.036 0.000 1.090 14 F CA 1.582 59.611 58.000 0.047 0.000 1.392 14 F CB -0.511 38.477 39.000 -0.020 0.000 1.053 14 F HN 0.026 nan 8.300 nan 0.000 0.521 15 T N -0.831 113.812 114.554 0.149 0.000 2.995 15 T HA -0.096 4.588 4.350 0.557 0.000 0.269 15 T C 1.945 176.667 174.700 0.038 0.000 1.091 15 T CA 0.872 63.020 62.100 0.080 0.000 1.128 15 T CB -0.067 68.827 68.868 0.044 0.000 0.891 15 T HN 0.129 nan 8.240 nan 0.000 0.492 16 K N 0.221 120.615 120.400 -0.010 0.000 2.400 16 K HA 0.239 4.893 4.320 0.557 0.000 0.194 16 K C 1.747 178.390 176.600 0.072 0.000 1.033 16 K CA 0.330 56.558 56.287 -0.098 0.000 1.021 16 K CB 0.074 32.339 32.500 -0.391 0.000 0.808 16 K HN 0.342 nan 8.250 nan 0.000 0.505 17 I N 1.211 121.843 120.570 0.102 0.000 2.400 17 I HA -0.086 4.418 4.170 0.557 0.000 0.248 17 I C 0.930 177.167 176.117 0.200 0.000 1.109 17 I CA 0.009 61.428 61.300 0.198 0.000 1.425 17 I CB -0.027 37.937 38.000 -0.060 0.000 1.094 17 I HN -0.041 nan 8.210 nan 0.000 0.425 18 A N 0.486 123.401 122.820 0.158 0.000 2.520 18 A HA 0.358 5.013 4.320 0.557 0.000 0.235 18 A C 1.389 178.918 177.584 -0.091 0.000 1.065 18 A CA 0.700 52.775 52.037 0.063 0.000 0.764 18 A CB -0.428 18.612 19.000 0.066 0.000 1.002 18 A HN 0.741 nan 8.150 nan 0.000 0.502 19 G N 0.595 109.272 108.800 -0.205 0.000 2.217 19 G HA2 -0.210 4.085 3.960 0.557 0.000 0.246 19 G HA3 -0.210 4.085 3.960 0.557 0.000 0.246 19 G C 0.398 174.856 174.900 -0.737 0.000 0.990 19 G CA 0.625 45.457 45.100 -0.446 0.000 0.627 19 G HN 1.203 nan 8.290 nan 0.000 0.522 20 H N -0.808 118.074 119.070 -0.313 0.000 2.885 20 H HA 0.552 5.442 4.556 0.556 0.000 0.254 20 H C 2.202 177.238 175.328 -0.487 0.000 1.185 20 H CA 0.619 56.306 56.048 -0.602 0.000 1.029 20 H CB 0.138 29.071 29.762 -1.382 0.000 1.743 20 H HN 0.489 nan 8.280 nan 0.000 0.632 21 A N 1.609 124.361 122.820 -0.113 0.000 1.892 21 A HA -0.251 4.403 4.320 0.557 0.000 0.218 21 A C 2.262 179.882 177.584 0.060 0.000 1.188 21 A CA 2.105 54.168 52.037 0.044 0.000 0.631 21 A CB -0.313 18.729 19.000 0.071 0.000 0.822 21 A HN 0.447 nan 8.150 nan 0.000 0.447 22 E N -0.318 119.885 120.200 0.005 0.000 2.047 22 E HA -0.242 4.442 4.350 0.557 0.000 0.191 22 E C 2.137 178.758 176.600 0.035 0.000 0.987 22 E CA 1.385 57.800 56.400 0.024 0.000 0.799 22 E CB -0.184 29.517 29.700 0.001 0.000 0.752 22 E HN 0.861 nan 8.360 nan 0.000 0.449 23 E N -0.643 119.558 120.200 0.003 0.000 2.158 23 E HA -0.172 4.512 4.350 0.557 0.000 0.191 23 E C 1.768 178.450 176.600 0.136 0.000 0.982 23 E CA 0.604 57.027 56.400 0.039 0.000 0.823 23 E CB -0.376 29.330 29.700 0.010 0.000 0.766 23 E HN 0.479 nan 8.360 nan 0.000 0.468 24 Y N 0.982 121.231 120.300 -0.086 0.000 2.114 24 Y HA -0.036 4.848 4.550 0.556 0.000 0.284 24 Y C 2.724 178.588 175.900 -0.061 0.000 1.119 24 Y CA 0.522 58.515 58.100 -0.178 0.000 1.108 24 Y CB -0.282 38.058 38.460 -0.199 0.000 0.995 24 Y HN 0.241 nan 8.280 nan 0.000 0.491 25 G N -0.667 108.293 108.800 0.267 0.000 2.586 25 G HA2 -0.106 4.188 3.960 0.557 0.000 0.215 25 G HA3 -0.106 4.188 3.960 0.557 0.000 0.215 25 G C 1.426 176.394 174.900 0.114 0.000 1.128 25 G CA 0.823 46.066 45.100 0.238 0.000 0.774 25 G HN 0.449 nan 8.290 nan 0.000 0.543 26 A N -0.061 122.812 122.820 0.089 0.000 2.014 26 A HA 0.302 4.956 4.320 0.557 0.000 0.210 26 A C 1.938 179.545 177.584 0.037 0.000 1.188 26 A CA 1.199 53.273 52.037 0.063 0.000 0.731 26 A CB -0.049 18.985 19.000 0.056 0.000 0.858 26 A HN 0.367 nan 8.150 nan 0.000 0.464 27 E N 0.217 120.438 120.200 0.036 0.000 2.047 27 E HA -0.182 4.502 4.350 0.557 0.000 0.191 27 E C 2.089 178.663 176.600 -0.044 0.000 0.987 27 E CA 1.835 58.240 56.400 0.008 0.000 0.799 27 E CB -0.162 29.533 29.700 -0.008 0.000 0.752 27 E HN 0.653 nan 8.360 nan 0.000 0.449 28 T N -0.841 113.690 114.554 -0.038 0.000 2.929 28 T HA -0.121 4.563 4.350 0.557 0.000 0.271 28 T C 1.861 176.488 174.700 -0.121 0.000 1.085 28 T CA 0.929 63.014 62.100 -0.026 0.000 1.125 28 T CB -0.187 68.784 68.868 0.173 0.000 0.874 28 T HN 0.137 nan 8.240 nan 0.000 0.494 29 L N 0.179 121.283 121.223 -0.198 0.000 2.168 29 L HA 0.109 4.783 4.340 0.557 0.000 0.203 29 L C 3.029 179.388 176.870 -0.853 0.000 1.078 29 L CA 1.046 55.550 54.840 -0.559 0.000 0.780 29 L CB -0.293 41.551 42.059 -0.358 0.000 0.939 29 L HN 0.400 nan 8.230 nan 0.000 0.451 30 E N 0.581 120.601 120.200 -0.300 0.000 2.006 30 E HA -0.218 4.466 4.350 0.557 0.000 0.192 30 E C 2.113 178.660 176.600 -0.087 0.000 0.993 30 E CA 0.898 57.261 56.400 -0.063 0.000 0.808 30 E CB -0.369 29.391 29.700 0.100 0.000 0.764 30 E HN 0.396 nan 8.360 nan 0.000 0.449 31 R N 0.573 121.019 120.500 -0.089 0.000 2.153 31 R HA -0.202 4.472 4.340 0.557 0.000 0.252 31 R C 2.463 178.685 176.300 -0.129 0.000 1.158 31 R CA 2.046 58.084 56.100 -0.102 0.000 0.975 31 R CB -0.582 29.658 30.300 -0.101 0.000 0.871 31 R HN 0.289 nan 8.270 nan 0.000 0.450 32 M N 0.076 119.577 119.600 -0.166 0.000 2.059 32 M HA -0.165 4.649 4.480 0.557 0.000 0.259 32 M C 1.225 177.560 176.300 0.058 0.000 1.072 32 M CA 1.834 57.101 55.300 -0.054 0.000 1.117 32 M CB -0.032 32.454 32.600 -0.190 0.000 1.320 32 M HN 0.044 nan 8.290 nan 0.000 0.408 33 F N -0.274 119.724 119.950 0.080 0.000 2.641 33 F HA -0.081 4.491 4.527 0.075 0.000 0.298 33 F C 2.154 177.988 175.800 0.057 0.000 1.146 33 F CA 0.620 58.667 58.000 0.078 0.000 1.464 33 F CB -0.823 38.202 39.000 0.041 0.000 1.101 33 F HN 0.269 nan 8.300 nan 0.000 0.585 34 I N -0.504 120.155 120.570 0.147 0.000 3.883 34 I HA -0.054 4.450 4.170 0.557 0.000 0.305 34 I C 2.114 178.215 176.117 -0.027 0.000 1.247 34 I CA 1.244 62.584 61.300 0.065 0.000 1.350 34 I CB -0.280 37.743 38.000 0.038 0.000 1.194 34 I HN 0.158 nan 8.210 nan 0.000 0.441 35 T N -2.258 112.205 114.554 -0.153 0.000 3.129 35 T HA 0.049 4.733 4.350 0.557 0.000 0.251 35 T C 0.105 174.519 174.700 -0.477 0.000 1.117 35 T CA 0.475 62.344 62.100 -0.385 0.000 1.034 35 T CB -0.397 68.138 68.868 -0.556 0.000 0.968 35 T HN 0.353 nan 8.240 nan 0.000 0.526 36 Y N 0.555 120.899 120.300 0.074 0.000 2.583 36 Y HA 0.303 5.167 4.550 0.522 0.000 0.303 36 Y C -2.269 173.714 175.900 0.140 0.000 1.108 36 Y CA -1.916 56.240 58.100 0.093 0.000 1.252 36 Y CB 1.432 39.945 38.460 0.088 0.000 1.114 36 Y HN 0.008 nan 8.280 nan 0.000 0.594 37 P HA -0.032 nan 4.420 nan 0.000 0.222 37 P C -1.555 175.849 177.300 0.173 0.000 1.153 37 P CA 1.111 64.323 63.100 0.186 0.000 0.798 37 P CB -0.565 31.207 31.700 0.119 0.000 0.796 38 P HA -0.092 nan 4.420 nan 0.000 0.226 38 P C 1.476 178.882 177.300 0.177 0.000 1.153 38 P CA 1.571 64.748 63.100 0.128 0.000 0.777 38 P CB -0.957 30.806 31.700 0.105 0.000 0.794 39 T N -2.685 112.040 114.554 0.286 0.000 3.113 39 T HA -0.003 4.681 4.350 0.557 0.000 0.263 39 T C 1.464 176.455 174.700 0.484 0.000 1.143 39 T CA 0.575 62.931 62.100 0.427 0.000 1.090 39 T CB -0.685 68.451 68.868 0.448 0.000 0.922 39 T HN 0.206 nan 8.240 nan 0.000 0.521 40 K N 1.354 121.915 120.400 0.268 0.000 2.432 40 K HA 0.004 4.658 4.320 0.557 0.000 0.196 40 K C 2.439 179.073 176.600 0.056 0.000 1.038 40 K CA 1.172 57.495 56.287 0.060 0.000 0.986 40 K CB -0.374 32.093 32.500 -0.054 0.000 0.782 40 K HN 0.632 nan 8.250 nan 0.000 0.485 41 T N -1.131 113.434 114.554 0.017 0.000 2.849 41 T HA -0.203 4.481 4.350 0.557 0.000 0.270 41 T C 1.446 176.002 174.700 -0.240 0.000 1.066 41 T CA 1.100 63.109 62.100 -0.153 0.000 1.130 41 T CB -0.358 68.323 68.868 -0.311 0.000 0.864 41 T HN 0.224 nan 8.240 nan 0.000 0.481 42 Y N -0.205 120.034 120.300 -0.102 0.000 2.457 42 Y HA 0.446 5.317 4.550 0.535 0.000 0.263 42 Y C 0.512 175.989 175.900 -0.705 0.000 1.164 42 Y CA -1.030 56.850 58.100 -0.367 0.000 1.274 42 Y CB 0.207 38.404 38.460 -0.439 0.000 1.097 42 Y HN 0.226 nan 8.280 nan 0.000 0.523 43 F N 0.504 120.404 119.950 -0.083 0.000 2.879 43 F HA 0.336 5.207 4.527 0.573 0.000 0.354 43 F C -1.759 174.024 175.800 -0.028 0.000 1.291 43 F CA -1.898 55.950 58.000 -0.252 0.000 1.238 43 F CB 0.572 39.167 39.000 -0.676 0.000 1.005 43 F HN -0.094 nan 8.300 nan 0.000 0.508 44 P HA -0.150 nan 4.420 nan 0.000 0.233 44 P C 1.020 178.459 177.300 0.232 0.000 1.167 44 P CA 1.363 64.544 63.100 0.136 0.000 0.770 44 P CB -0.137 31.587 31.700 0.039 0.000 0.837 45 H N -2.450 116.684 119.070 0.108 0.000 2.526 45 H HA 0.262 5.152 4.556 0.555 0.000 0.274 45 H C -0.100 175.420 175.328 0.320 0.000 0.999 45 H CA -0.942 55.207 56.048 0.169 0.000 1.157 45 H CB -1.185 28.661 29.762 0.141 0.000 1.407 45 H HN 0.092 nan 8.280 nan 0.000 0.568 46 F N 1.326 121.190 119.950 -0.143 0.000 2.450 46 F HA 0.200 5.057 4.527 0.550 0.000 0.332 46 F C 0.149 175.897 175.800 -0.086 0.000 1.093 46 F CA -1.386 56.511 58.000 -0.172 0.000 1.003 46 F CB 1.629 40.543 39.000 -0.143 0.000 1.151 46 F HN -0.013 nan 8.300 nan 0.000 0.474 47 D N 3.871 124.262 120.400 -0.014 0.000 2.325 47 D HA 0.218 5.193 4.640 0.557 0.000 0.251 47 D C -0.194 176.121 176.300 0.026 0.000 1.196 47 D CA 0.149 54.146 54.000 -0.005 0.000 0.866 47 D CB 0.632 41.404 40.800 -0.047 0.000 1.101 47 D HN 0.390 nan 8.370 nan 0.000 0.476 48 L N 2.831 124.078 121.223 0.040 0.000 3.034 48 L HA 0.271 4.945 4.340 0.557 0.000 0.245 48 L C 0.478 177.400 176.870 0.085 0.000 1.295 48 L CA -0.442 54.428 54.840 0.051 0.000 1.068 48 L CB -0.045 41.960 42.059 -0.090 0.000 1.426 48 L HN 0.196 nan 8.230 nan 0.000 0.531 49 S N -1.656 114.086 115.700 0.071 0.000 2.634 49 S HA 0.150 4.954 4.470 0.557 0.000 0.261 49 S C -0.006 174.678 174.600 0.140 0.000 1.271 49 S CA -0.480 57.775 58.200 0.091 0.000 0.985 49 S CB 0.563 63.797 63.200 0.058 0.000 0.968 49 S HN 0.317 nan 8.310 nan 0.000 0.568 50 H N 0.450 119.543 119.070 0.039 0.000 2.886 50 H HA 0.355 5.239 4.556 0.546 0.000 0.329 50 H C 1.354 176.702 175.328 0.033 0.000 1.044 50 H CA 0.826 56.899 56.048 0.041 0.000 1.456 50 H CB -0.331 29.449 29.762 0.031 0.000 1.464 50 H HN 0.847 nan 8.280 nan 0.000 0.573 51 G N 4.251 112.806 108.800 -0.407 0.000 2.379 51 G HA2 -0.288 4.007 3.960 0.557 0.000 0.297 51 G HA3 -0.288 4.007 3.960 0.557 0.000 0.297 51 G C 0.126 174.938 174.900 -0.147 0.000 1.004 51 G CA 0.647 45.539 45.100 -0.346 0.000 0.921 51 G HN 0.831 nan 8.290 nan 0.000 0.511 52 S N -0.956 114.699 115.700 -0.076 0.000 2.593 52 S HA 0.628 5.433 4.470 0.557 0.000 0.269 52 S C 1.753 176.302 174.600 -0.084 0.000 1.334 52 S CA 0.224 58.382 58.200 -0.071 0.000 1.015 52 S CB 1.804 64.966 63.200 -0.064 0.000 0.912 52 S HN 1.469 nan 8.310 nan 0.000 0.541 53 A N 0.822 123.583 122.820 -0.099 0.000 2.015 53 A HA -0.115 4.539 4.320 0.557 0.000 0.219 53 A C 2.183 179.694 177.584 -0.122 0.000 1.163 53 A CA 1.263 53.246 52.037 -0.091 0.000 0.646 53 A CB -0.732 18.218 19.000 -0.082 0.000 0.806 53 A HN 0.878 nan 8.150 nan 0.000 0.448 54 Q N -0.397 119.256 119.800 -0.246 0.000 2.062 54 Q HA 0.017 4.691 4.340 0.557 0.000 0.196 54 Q C 1.991 177.883 176.000 -0.180 0.000 0.967 54 Q CA 1.314 56.849 55.803 -0.447 0.000 0.832 54 Q CB -0.280 27.762 28.738 -1.161 0.000 0.899 54 Q HN 0.685 nan 8.270 nan 0.000 0.442 55 I N 0.944 121.491 120.570 -0.038 0.000 2.194 55 I HA -0.327 4.178 4.170 0.557 0.000 0.246 55 I C 2.247 178.464 176.117 0.165 0.000 1.093 55 I CA 1.389 62.827 61.300 0.230 0.000 1.355 55 I CB -0.286 37.839 38.000 0.209 0.000 1.046 55 I HN 0.183 nan 8.210 nan 0.000 0.413 56 K N 0.577 121.016 120.400 0.064 0.000 2.097 56 K HA -0.095 4.559 4.320 0.557 0.000 0.205 56 K C 2.072 178.712 176.600 0.066 0.000 1.050 56 K CA 1.359 57.673 56.287 0.045 0.000 0.938 56 K CB -0.282 32.217 32.500 -0.002 0.000 0.718 56 K HN 0.419 nan 8.250 nan 0.000 0.442 57 G N -0.900 107.943 108.800 0.071 0.000 2.494 57 G HA2 -0.224 4.071 3.960 0.557 0.000 0.216 57 G HA3 -0.224 4.071 3.960 0.557 0.000 0.216 57 G C 1.244 176.253 174.900 0.182 0.000 1.140 57 G CA 0.609 45.764 45.100 0.091 0.000 0.801 57 G HN 0.313 nan 8.290 nan 0.000 0.536 58 H N 0.702 119.868 119.070 0.160 0.000 2.372 58 H HA 0.091 4.975 4.556 0.547 0.000 0.301 58 H C 2.655 178.105 175.328 0.203 0.000 1.065 58 H CA 1.703 57.906 56.048 0.258 0.000 1.364 58 H CB -0.568 29.478 29.762 0.474 0.000 1.406 58 H HN 0.160 nan 8.280 nan 0.000 0.521 59 G N 0.990 109.843 108.800 0.089 0.000 2.469 59 G HA2 -0.347 3.947 3.960 0.557 0.000 0.219 59 G HA3 -0.347 3.947 3.960 0.557 0.000 0.219 59 G C 1.756 176.680 174.900 0.040 0.000 1.150 59 G CA 0.928 46.043 45.100 0.025 0.000 0.763 59 G HN 0.427 nan 8.290 nan 0.000 0.561 60 K N 0.344 120.780 120.400 0.060 0.000 2.009 60 K HA -0.126 4.528 4.320 0.557 0.000 0.210 60 K C 2.621 179.254 176.600 0.056 0.000 1.049 60 K CA 1.303 57.626 56.287 0.061 0.000 0.929 60 K CB -0.137 32.395 32.500 0.055 0.000 0.714 60 K HN 0.105 nan 8.250 nan 0.000 0.440 61 K N 0.530 120.961 120.400 0.052 0.000 2.032 61 K HA -0.136 4.519 4.320 0.557 0.000 0.209 61 K C 2.234 178.849 176.600 0.024 0.000 1.048 61 K CA 1.259 57.581 56.287 0.058 0.000 0.927 61 K CB -0.649 31.919 32.500 0.114 0.000 0.712 61 K HN 0.050 nan 8.250 nan 0.000 0.441 62 V N 1.534 121.411 119.914 -0.061 0.000 2.231 62 V HA -0.230 4.225 4.120 0.557 0.000 0.248 62 V C 2.521 178.613 176.094 -0.003 0.000 1.054 62 V CA 1.807 64.067 62.300 -0.068 0.000 1.015 62 V CB -0.508 31.218 31.823 -0.162 0.000 0.638 62 V HN 0.020 nan 8.190 nan 0.000 0.444 63 V N 0.068 120.016 119.914 0.057 0.000 2.759 63 V HA -0.141 4.313 4.120 0.557 0.000 0.256 63 V C 2.471 178.659 176.094 0.156 0.000 1.080 63 V CA 1.537 63.930 62.300 0.156 0.000 1.101 63 V CB -1.005 31.002 31.823 0.306 0.000 0.698 63 V HN 0.550 nan 8.190 nan 0.000 0.477 64 A N 0.111 122.987 122.820 0.093 0.000 1.930 64 A HA 0.118 4.772 4.320 0.557 0.000 0.215 64 A C 2.412 180.016 177.584 0.034 0.000 1.176 64 A CA 1.441 53.520 52.037 0.069 0.000 0.632 64 A CB -0.514 18.520 19.000 0.058 0.000 0.819 64 A HN 0.507 nan 8.150 nan 0.000 0.445 65 A N -0.101 122.736 122.820 0.028 0.000 1.930 65 A HA -0.017 4.638 4.320 0.557 0.000 0.217 65 A C 2.143 179.710 177.584 -0.029 0.000 1.175 65 A CA 1.351 53.391 52.037 0.005 0.000 0.627 65 A CB -0.575 18.436 19.000 0.019 0.000 0.815 65 A HN 0.454 nan 8.150 nan 0.000 0.443 66 L N -0.138 121.076 121.223 -0.014 0.000 2.012 66 L HA -0.205 4.469 4.340 0.557 0.000 0.210 66 L C 2.630 179.404 176.870 -0.160 0.000 1.073 66 L CA 1.939 56.765 54.840 -0.024 0.000 0.748 66 L CB -0.504 41.597 42.059 0.071 0.000 0.891 66 L HN 0.715 nan 8.230 nan 0.000 0.431 67 I N -3.165 117.346 120.570 -0.098 0.000 2.617 67 I HA -0.179 4.326 4.170 0.557 0.000 0.256 67 I C 2.246 178.220 176.117 -0.238 0.000 1.167 67 I CA 1.220 62.404 61.300 -0.194 0.000 1.469 67 I CB -0.386 37.645 38.000 0.051 0.000 1.098 67 I HN 0.272 nan 8.210 nan 0.000 0.436 68 E N 1.709 121.789 120.200 -0.201 0.000 2.106 68 E HA -0.159 4.526 4.350 0.557 0.000 0.192 68 E C 2.260 178.553 176.600 -0.511 0.000 0.984 68 E CA 1.181 57.374 56.400 -0.346 0.000 0.806 68 E CB 0.002 29.619 29.700 -0.138 0.000 0.750 68 E HN 0.679 nan 8.360 nan 0.000 0.458 69 A N 0.863 123.543 122.820 -0.232 0.000 1.970 69 A HA 0.102 4.757 4.320 0.557 0.000 0.216 69 A C 2.302 179.840 177.584 -0.077 0.000 1.170 69 A CA 1.153 53.134 52.037 -0.094 0.000 0.645 69 A CB -0.387 18.619 19.000 0.011 0.000 0.816 69 A HN 0.350 nan 8.150 nan 0.000 0.447 70 A N 0.655 123.318 122.820 -0.262 0.000 1.902 70 A HA -0.198 4.456 4.320 0.557 0.000 0.217 70 A C 1.994 179.374 177.584 -0.340 0.000 1.181 70 A CA 1.668 53.371 52.037 -0.556 0.000 0.623 70 A CB -0.597 17.819 19.000 -0.974 0.000 0.818 70 A HN 0.598 nan 8.150 nan 0.000 0.443 71 N N -0.082 118.430 118.700 -0.314 0.000 2.092 71 N HA -0.100 4.974 4.740 0.557 0.000 0.189 71 N C 0.135 175.633 175.510 -0.021 0.000 1.040 71 N CA 1.182 54.121 53.050 -0.184 0.000 0.845 71 N CB -0.550 37.814 38.487 -0.206 0.000 1.017 71 N HN 0.763 nan 8.380 nan 0.000 0.426 72 H N 0.636 119.686 119.070 -0.034 0.000 3.220 72 H HA 0.182 5.072 4.556 0.558 0.000 0.225 72 H C 0.996 176.323 175.328 -0.001 0.000 1.869 72 H CA -0.320 55.719 56.048 -0.016 0.000 1.428 72 H CB -0.002 29.755 29.762 -0.009 0.000 1.792 72 H HN 0.220 nan 8.280 nan 0.000 0.595 73 I N 0.269 120.883 120.570 0.073 0.000 3.783 73 I HA -0.085 4.419 4.170 0.557 0.000 0.310 73 I C 1.070 177.223 176.117 0.061 0.000 1.274 73 I CA 0.419 61.751 61.300 0.052 0.000 1.294 73 I CB 0.289 38.279 38.000 -0.017 0.000 1.051 73 I HN 0.479 nan 8.210 nan 0.000 0.435 74 D N 0.610 121.044 120.400 0.056 0.000 2.317 74 D HA -0.089 4.885 4.640 0.557 0.000 0.211 74 D C 0.216 176.538 176.300 0.037 0.000 0.966 74 D CA 0.999 55.023 54.000 0.040 0.000 0.876 74 D CB 0.299 41.117 40.800 0.030 0.000 0.927 74 D HN 0.319 nan 8.370 nan 0.000 0.519 75 D N -0.324 120.106 120.400 0.050 0.000 3.078 75 D HA 0.150 5.124 4.640 0.557 0.000 0.363 75 D C 1.375 177.699 176.300 0.039 0.000 1.391 75 D CA -0.197 53.824 54.000 0.036 0.000 0.754 75 D CB -0.087 40.728 40.800 0.026 0.000 1.238 75 D HN -0.082 nan 8.370 nan 0.000 0.500 76 I N 0.467 121.058 120.570 0.035 0.000 2.208 76 I HA -0.270 4.234 4.170 0.557 0.000 0.245 76 I C 2.426 178.543 176.117 -0.001 0.000 1.097 76 I CA 1.367 62.681 61.300 0.023 0.000 1.363 76 I CB -0.095 37.902 38.000 -0.005 0.000 1.051 76 I HN 0.256 nan 8.210 nan 0.000 0.413 77 A N 0.797 123.611 122.820 -0.011 0.000 1.927 77 A HA -0.229 4.425 4.320 0.557 0.000 0.220 77 A C 2.391 179.971 177.584 -0.007 0.000 1.185 77 A CA 2.265 54.291 52.037 -0.019 0.000 0.639 77 A CB -1.451 17.538 19.000 -0.018 0.000 0.820 77 A HN 0.500 nan 8.150 nan 0.000 0.451 78 G N -1.876 106.928 108.800 0.006 0.000 2.430 78 G HA2 -0.058 4.236 3.960 0.557 0.000 0.216 78 G HA3 -0.058 4.236 3.960 0.557 0.000 0.216 78 G C 1.634 176.548 174.900 0.023 0.000 1.146 78 G CA 1.738 46.843 45.100 0.008 0.000 0.793 78 G HN 0.643 nan 8.290 nan 0.000 0.537 79 T N -0.518 114.065 114.554 0.049 0.000 3.043 79 T HA 0.182 4.867 4.350 0.557 0.000 0.263 79 T C 1.689 176.423 174.700 0.056 0.000 1.094 79 T CA 0.316 62.470 62.100 0.091 0.000 1.127 79 T CB -0.131 68.861 68.868 0.207 0.000 0.905 79 T HN 0.133 nan 8.240 nan 0.000 0.490 80 L N 1.816 123.051 121.223 0.021 0.000 3.110 80 L HA 0.329 5.003 4.340 0.557 0.000 0.266 80 L C 2.140 179.011 176.870 0.002 0.000 1.257 80 L CA 0.042 54.886 54.840 0.006 0.000 1.038 80 L CB 0.248 42.288 42.059 -0.030 0.000 1.395 80 L HN 0.299 nan 8.230 nan 0.000 0.566 81 S N 0.181 115.883 115.700 0.003 0.000 2.402 81 S HA -0.194 4.611 4.470 0.557 0.000 0.229 81 S C 1.836 176.429 174.600 -0.011 0.000 1.021 81 S CA 1.045 59.239 58.200 -0.009 0.000 0.974 81 S CB -0.174 63.018 63.200 -0.012 0.000 0.800 81 S HN 0.581 nan 8.310 nan 0.000 0.484 82 K N 1.615 122.018 120.400 0.004 0.000 2.228 82 K HA 0.242 4.896 4.320 0.557 0.000 0.202 82 K C 1.886 178.510 176.600 0.040 0.000 1.051 82 K CA 0.680 56.969 56.287 0.004 0.000 0.960 82 K CB -0.610 31.896 32.500 0.011 0.000 0.743 82 K HN 0.284 nan 8.250 nan 0.000 0.458 83 L N 1.493 122.761 121.223 0.074 0.000 2.362 83 L HA -0.081 4.593 4.340 0.557 0.000 0.219 83 L C 1.740 178.734 176.870 0.207 0.000 1.134 83 L CA 0.838 55.781 54.840 0.172 0.000 0.807 83 L CB -0.393 41.745 42.059 0.132 0.000 0.927 83 L HN 0.282 nan 8.230 nan 0.000 0.447 84 S N -0.652 115.090 115.700 0.070 0.000 2.371 84 S HA -0.115 4.689 4.470 0.557 0.000 0.221 84 S C 1.449 176.062 174.600 0.022 0.000 1.036 84 S CA 0.689 58.908 58.200 0.031 0.000 0.965 84 S CB -0.125 63.063 63.200 -0.021 0.000 0.845 84 S HN 0.404 nan 8.310 nan 0.000 0.475 85 D N 1.425 121.798 120.400 -0.045 0.000 2.190 85 D HA -0.091 4.884 4.640 0.557 0.000 0.200 85 D C 1.798 178.082 176.300 -0.026 0.000 0.992 85 D CA 0.658 54.575 54.000 -0.139 0.000 0.854 85 D CB -0.271 40.419 40.800 -0.184 0.000 0.936 85 D HN 0.212 nan 8.370 nan 0.000 0.462 86 L N -0.069 121.169 121.223 0.025 0.000 2.049 86 L HA -0.073 4.602 4.340 0.557 0.000 0.203 86 L C 1.901 178.736 176.870 -0.057 0.000 1.074 86 L CA 1.861 56.690 54.840 -0.017 0.000 0.749 86 L CB -0.474 41.578 42.059 -0.013 0.000 0.907 86 L HN -0.028 nan 8.230 nan 0.000 0.439 87 H N -1.040 118.056 119.070 0.044 0.000 2.448 87 H HA 0.260 5.147 4.556 0.552 0.000 0.292 87 H C 1.972 177.316 175.328 0.026 0.000 1.035 87 H CA 1.003 57.108 56.048 0.095 0.000 1.349 87 H CB -0.175 29.766 29.762 0.299 0.000 1.425 87 H HN 0.458 nan 8.280 nan 0.000 0.539 88 A N 0.294 123.103 122.820 -0.018 0.000 1.835 88 A HA -0.100 4.555 4.320 0.557 0.000 0.213 88 A C 1.699 179.054 177.584 -0.382 0.000 1.210 88 A CA 1.338 53.047 52.037 -0.546 0.000 0.605 88 A CB -0.570 18.072 19.000 -0.597 0.000 0.860 88 A HN 0.367 nan 8.150 nan 0.000 0.447 89 H N 0.056 118.969 119.070 -0.261 0.000 2.307 89 H HA 0.059 4.948 4.556 0.556 0.000 0.303 89 H C 2.094 177.370 175.328 -0.086 0.000 1.073 89 H CA 1.859 57.817 56.048 -0.150 0.000 1.338 89 H CB 0.011 29.709 29.762 -0.105 0.000 1.389 89 H HN 0.431 nan 8.280 nan 0.000 0.503 90 K N -0.039 120.402 120.400 0.068 0.000 2.021 90 K HA 0.044 4.698 4.320 0.557 0.000 0.205 90 K C 1.973 178.566 176.600 -0.012 0.000 1.047 90 K CA 0.993 57.287 56.287 0.013 0.000 0.943 90 K CB 0.031 32.514 32.500 -0.028 0.000 0.725 90 K HN 0.158 nan 8.250 nan 0.000 0.439 91 L N 0.445 121.654 121.223 -0.024 0.000 2.416 91 L HA 0.109 4.784 4.340 0.557 0.000 0.216 91 L C -0.211 176.727 176.870 0.113 0.000 1.098 91 L CA -0.097 54.736 54.840 -0.013 0.000 0.840 91 L CB 0.193 42.175 42.059 -0.129 0.000 0.981 91 L HN 0.168 nan 8.230 nan 0.000 0.462 92 R N 0.441 121.015 120.500 0.122 0.000 3.079 92 R HA -0.119 4.555 4.340 0.557 0.000 0.254 92 R C -0.842 175.683 176.300 0.376 0.000 0.900 92 R CA 0.140 56.382 56.100 0.237 0.000 0.641 92 R CB -2.694 27.716 30.300 0.183 0.000 1.307 92 R HN 0.051 nan 8.270 nan 0.000 0.477 93 V N 1.588 121.708 119.914 0.343 0.000 2.389 93 V HA 0.064 4.519 4.120 0.557 0.000 0.264 93 V C 1.354 177.639 176.094 0.318 0.000 1.049 93 V CA -0.543 61.870 62.300 0.189 0.000 0.932 93 V CB 1.285 33.110 31.823 0.004 0.000 1.011 93 V HN 0.292 nan 8.190 nan 0.000 0.475 94 D N 7.105 127.669 120.400 0.274 0.000 2.772 94 D HA -0.056 4.919 4.640 0.557 0.000 0.227 94 D C -1.480 174.920 176.300 0.167 0.000 1.114 94 D CA -0.489 53.602 54.000 0.152 0.000 0.832 94 D CB 1.495 42.379 40.800 0.140 0.000 1.154 94 D HN 0.338 nan 8.370 nan 0.000 0.514 95 P HA -0.154 nan 4.420 nan 0.000 0.224 95 P C 1.360 178.755 177.300 0.157 0.000 1.142 95 P CA 0.581 63.760 63.100 0.133 0.000 0.778 95 P CB 0.128 31.770 31.700 -0.095 0.000 0.764 96 V N -4.093 115.871 119.914 0.083 0.000 3.217 96 V HA -0.049 4.405 4.120 0.557 0.000 0.264 96 V C 1.492 177.593 176.094 0.011 0.000 1.135 96 V CA 1.430 63.752 62.300 0.035 0.000 1.142 96 V CB -1.524 30.301 31.823 0.003 0.000 0.754 96 V HN 0.023 nan 8.190 nan 0.000 0.484 97 N N 0.164 118.880 118.700 0.028 0.000 2.354 97 N HA 0.122 5.196 4.740 0.557 0.000 0.179 97 N C 1.439 176.865 175.510 -0.141 0.000 1.021 97 N CA 1.323 54.319 53.050 -0.091 0.000 0.887 97 N CB -0.286 38.100 38.487 -0.169 0.000 0.974 97 N HN 0.527 nan 8.380 nan 0.000 0.437 98 F N 1.328 121.248 119.950 -0.050 0.000 2.186 98 F HA 0.001 4.874 4.527 0.577 0.000 0.299 98 F C 2.196 177.964 175.800 -0.052 0.000 1.090 98 F CA 0.917 58.883 58.000 -0.056 0.000 1.307 98 F CB -0.012 38.944 39.000 -0.073 0.000 1.019 98 F HN -0.116 nan 8.300 nan 0.000 0.489 99 K N 0.231 120.705 120.400 0.123 0.000 2.147 99 K HA -0.108 4.546 4.320 0.557 0.000 0.205 99 K C 1.984 178.580 176.600 -0.007 0.000 1.049 99 K CA 0.795 57.112 56.287 0.049 0.000 0.936 99 K CB -0.187 32.329 32.500 0.028 0.000 0.722 99 K HN 0.280 nan 8.250 nan 0.000 0.446 100 L N 0.307 121.471 121.223 -0.098 0.000 2.109 100 L HA -0.159 4.515 4.340 0.557 0.000 0.207 100 L C 2.229 179.107 176.870 0.014 0.000 1.086 100 L CA 0.571 55.268 54.840 -0.239 0.000 0.760 100 L CB -0.335 41.441 42.059 -0.471 0.000 0.910 100 L HN 0.241 nan 8.230 nan 0.000 0.437 101 L N 0.372 121.600 121.223 0.008 0.000 2.068 101 L HA 0.035 4.709 4.340 0.557 0.000 0.204 101 L C 2.412 179.345 176.870 0.105 0.000 1.076 101 L CA 2.044 56.912 54.840 0.047 0.000 0.753 101 L CB -1.398 40.647 42.059 -0.024 0.000 0.910 101 L HN 0.105 nan 8.230 nan 0.000 0.439 102 G N -1.105 107.749 108.800 0.089 0.000 2.462 102 G HA2 -0.294 4.000 3.960 0.557 0.000 0.220 102 G HA3 -0.294 4.000 3.960 0.557 0.000 0.220 102 G C 1.514 176.504 174.900 0.151 0.000 1.121 102 G CA 0.681 45.851 45.100 0.117 0.000 0.758 102 G HN 0.474 nan 8.290 nan 0.000 0.559 103 Q N -0.504 119.377 119.800 0.135 0.000 2.163 103 Q HA -0.042 4.632 4.340 0.557 0.000 0.198 103 Q C 2.656 178.728 176.000 0.119 0.000 0.954 103 Q CA 0.774 56.656 55.803 0.131 0.000 0.851 103 Q CB -0.241 28.592 28.738 0.158 0.000 0.928 103 Q HN 0.493 nan 8.270 nan 0.000 0.459 104 C N 0.065 119.455 119.300 0.150 0.000 2.440 104 C HA -0.100 4.694 4.460 0.557 0.000 0.278 104 C C 2.423 177.445 174.990 0.054 0.000 1.295 104 C CA 0.296 59.364 59.018 0.083 0.000 1.738 104 C CB -1.331 26.458 27.740 0.083 0.000 1.987 104 C HN 0.512 nan 8.230 nan 0.000 0.492 105 F N 0.766 120.697 119.950 -0.032 0.000 2.216 105 F HA -0.079 4.777 4.527 0.548 0.000 0.300 105 F C 2.123 177.870 175.800 -0.089 0.000 1.085 105 F CA 1.316 59.284 58.000 -0.054 0.000 1.326 105 F CB -0.183 38.817 39.000 0.000 0.000 1.027 105 F HN 0.105 nan 8.300 nan 0.000 0.497 106 L N -1.053 120.214 121.223 0.073 0.000 2.156 106 L HA -0.180 4.494 4.340 0.557 0.000 0.208 106 L C 2.171 178.943 176.870 -0.163 0.000 1.095 106 L CA 0.515 55.317 54.840 -0.063 0.000 0.770 106 L CB -0.335 41.678 42.059 -0.076 0.000 0.914 106 L HN -0.037 nan 8.230 nan 0.000 0.439 107 V N -1.315 118.522 119.914 -0.129 0.000 2.453 107 V HA -0.223 4.231 4.120 0.557 0.000 0.247 107 V C 2.357 178.326 176.094 -0.208 0.000 1.048 107 V CA 1.210 63.423 62.300 -0.145 0.000 1.049 107 V CB -0.014 31.745 31.823 -0.105 0.000 0.672 107 V HN 0.171 nan 8.190 nan 0.000 0.457 108 V N 0.002 119.747 119.914 -0.282 0.000 2.282 108 V HA -0.267 4.187 4.120 0.557 0.000 0.249 108 V C 2.441 178.265 176.094 -0.449 0.000 1.057 108 V CA 2.278 64.340 62.300 -0.397 0.000 1.032 108 V CB -0.445 31.020 31.823 -0.596 0.000 0.645 108 V HN 0.421 nan 8.190 nan 0.000 0.447 109 V N 0.074 119.679 119.914 -0.514 0.000 2.343 109 V HA -0.230 4.224 4.120 0.557 0.000 0.247 109 V C 2.646 178.600 176.094 -0.233 0.000 1.051 109 V CA 1.885 63.949 62.300 -0.394 0.000 1.036 109 V CB -1.123 30.514 31.823 -0.310 0.000 0.654 109 V HN 0.573 nan 8.190 nan 0.000 0.451 110 A N -0.140 122.557 122.820 -0.205 0.000 1.972 110 A HA -0.144 4.510 4.320 0.557 0.000 0.219 110 A C 2.182 179.653 177.584 -0.187 0.000 1.169 110 A CA 1.654 53.598 52.037 -0.154 0.000 0.635 110 A CB -0.490 18.431 19.000 -0.131 0.000 0.810 110 A HN 0.508 nan 8.150 nan 0.000 0.446 111 I N -1.345 119.080 120.570 -0.242 0.000 2.252 111 I HA -0.218 4.286 4.170 0.557 0.000 0.245 111 I C 2.293 178.093 176.117 -0.527 0.000 1.102 111 I CA 1.331 62.414 61.300 -0.362 0.000 1.385 111 I CB -0.544 37.205 38.000 -0.419 0.000 1.064 111 I HN 0.452 nan 8.210 nan 0.000 0.414 112 H N -0.776 118.017 119.070 -0.461 0.000 2.520 112 H HA 0.159 5.047 4.556 0.554 0.000 0.279 112 H C 0.159 174.913 175.328 -0.957 0.000 0.990 112 H CA 0.732 56.367 56.048 -0.690 0.000 1.288 112 H CB 0.616 29.867 29.762 -0.853 0.000 1.446 112 H HN 0.362 nan 8.280 nan 0.000 0.538 113 H N 0.064 119.088 119.070 -0.077 0.000 2.490 113 H HA 0.133 5.023 4.556 0.558 0.000 0.230 113 H C -1.985 173.301 175.328 -0.069 0.000 1.417 113 H CA -1.531 54.480 56.048 -0.060 0.000 1.449 113 H CB 1.396 31.131 29.762 -0.045 0.000 1.649 113 H HN 0.211 nan 8.280 nan 0.000 0.519 114 P HA -0.124 nan 4.420 nan 0.000 0.214 114 P C 1.052 178.358 177.300 0.011 0.000 1.163 114 P CA 1.034 64.120 63.100 -0.023 0.000 0.883 114 P CB 0.225 31.897 31.700 -0.046 0.000 0.788 115 A N -0.985 121.849 122.820 0.023 0.000 3.033 115 A HA 0.484 5.138 4.320 0.557 0.000 0.250 115 A C 1.313 178.921 177.584 0.040 0.000 1.633 115 A CA 0.566 52.620 52.037 0.028 0.000 1.290 115 A CB -1.249 17.765 19.000 0.023 0.000 1.048 115 A HN 0.263 nan 8.150 nan 0.000 0.648 116 A N -0.520 122.327 122.820 0.044 0.000 1.996 116 A HA 0.343 4.997 4.320 0.557 0.000 0.185 116 A C 0.277 177.884 177.584 0.039 0.000 1.803 116 A CA -0.046 52.013 52.037 0.036 0.000 1.335 116 A CB 0.005 19.025 19.000 0.032 0.000 1.486 116 A HN 0.579 nan 8.150 nan 0.000 0.408 117 L N 2.519 123.765 121.223 0.039 0.000 2.395 117 L HA 0.428 5.102 4.340 0.557 0.000 0.268 117 L C -0.185 176.728 176.870 0.073 0.000 1.223 117 L CA 0.774 55.642 54.840 0.046 0.000 1.093 117 L CB -0.139 41.923 42.059 0.004 0.000 1.349 117 L HN 0.192 nan 8.230 nan 0.000 0.427 118 T N 4.866 119.470 114.554 0.083 0.000 2.859 118 T HA 0.336 5.020 4.350 0.557 0.000 0.281 118 T C -1.655 173.100 174.700 0.091 0.000 1.005 118 T CA -1.481 60.660 62.100 0.068 0.000 1.025 118 T CB 1.869 70.766 68.868 0.049 0.000 0.977 118 T HN 0.236 nan 8.240 nan 0.000 0.458 119 P HA -0.231 nan 4.420 nan 0.000 0.225 119 P C 1.093 178.409 177.300 0.027 0.000 1.154 119 P CA 1.554 64.668 63.100 0.023 0.000 0.933 119 P CB 0.236 31.931 31.700 -0.007 0.000 0.790 120 E N -1.106 119.115 120.200 0.034 0.000 2.085 120 E HA -0.135 4.549 4.350 0.557 0.000 0.194 120 E C 1.992 178.632 176.600 0.067 0.000 0.994 120 E CA 1.227 57.649 56.400 0.037 0.000 0.801 120 E CB -1.111 28.607 29.700 0.031 0.000 0.743 120 E HN 0.100 nan 8.360 nan 0.000 0.453 121 V N 0.324 120.289 119.914 0.086 0.000 2.323 121 V HA -0.250 4.204 4.120 0.557 0.000 0.244 121 V C 2.282 178.477 176.094 0.169 0.000 1.041 121 V CA 2.070 64.433 62.300 0.105 0.000 1.025 121 V CB -0.707 31.166 31.823 0.082 0.000 0.656 121 V HN 0.423 nan 8.190 nan 0.000 0.451 122 H N 0.698 119.800 119.070 0.054 0.000 2.319 122 H HA -0.237 4.654 4.556 0.559 0.000 0.297 122 H C 2.218 177.591 175.328 0.074 0.000 1.097 122 H CA 1.685 57.770 56.048 0.063 0.000 1.285 122 H CB 0.037 29.825 29.762 0.044 0.000 1.368 122 H HN 0.404 nan 8.280 nan 0.000 0.495 123 A N 0.003 122.937 122.820 0.191 0.000 1.933 123 A HA -0.170 4.485 4.320 0.557 0.000 0.218 123 A C 2.573 180.243 177.584 0.143 0.000 1.175 123 A CA 1.865 53.959 52.037 0.096 0.000 0.628 123 A CB -0.657 18.349 19.000 0.010 0.000 0.814 123 A HN 0.519 nan 8.150 nan 0.000 0.444 124 S N -0.612 115.174 115.700 0.143 0.000 2.377 124 S HA 0.041 4.845 4.470 0.557 0.000 0.223 124 S C 1.815 176.532 174.600 0.196 0.000 1.030 124 S CA 0.811 59.093 58.200 0.137 0.000 0.970 124 S CB -0.347 62.913 63.200 0.100 0.000 0.830 124 S HN 0.505 nan 8.310 nan 0.000 0.473 125 L N 1.485 122.843 121.223 0.225 0.000 2.131 125 L HA -0.182 4.492 4.340 0.557 0.000 0.210 125 L C 2.213 179.285 176.870 0.335 0.000 1.092 125 L CA 1.721 56.742 54.840 0.302 0.000 0.759 125 L CB -0.357 41.858 42.059 0.259 0.000 0.903 125 L HN 0.312 nan 8.230 nan 0.000 0.435 126 D N -0.229 120.332 120.400 0.269 0.000 2.149 126 D HA -0.188 4.786 4.640 0.557 0.000 0.201 126 D C 2.103 178.504 176.300 0.168 0.000 0.972 126 D CA 1.287 55.419 54.000 0.220 0.000 0.835 126 D CB 0.175 41.121 40.800 0.245 0.000 0.966 126 D HN 0.130 nan 8.370 nan 0.000 0.476 127 K N -0.827 119.674 120.400 0.168 0.000 2.097 127 K HA -0.110 4.544 4.320 0.557 0.000 0.206 127 K C 1.962 178.648 176.600 0.143 0.000 1.049 127 K CA 1.011 57.374 56.287 0.127 0.000 0.933 127 K CB -0.311 32.258 32.500 0.116 0.000 0.717 127 K HN 0.185 nan 8.250 nan 0.000 0.442 128 F N 1.583 121.562 119.950 0.048 0.000 2.060 128 F HA -0.121 4.740 4.527 0.557 0.000 0.295 128 F C 1.728 177.536 175.800 0.013 0.000 1.120 128 F CA 1.263 59.277 58.000 0.023 0.000 1.205 128 F CB -0.444 38.581 39.000 0.040 0.000 0.986 128 F HN -0.151 nan 8.300 nan 0.000 0.470 129 L N -0.448 120.727 121.223 -0.080 0.000 2.261 129 L HA -0.278 4.396 4.340 0.557 0.000 0.216 129 L C 2.683 179.461 176.870 -0.153 0.000 1.114 129 L CA 1.169 55.898 54.840 -0.186 0.000 0.777 129 L CB -0.674 41.412 42.059 0.046 0.000 0.910 129 L HN 0.506 nan 8.230 nan 0.000 0.440 130 C N -0.934 118.317 119.300 -0.082 0.000 2.485 130 C HA 0.131 4.926 4.460 0.557 0.000 0.278 130 C C 2.936 177.856 174.990 -0.117 0.000 1.356 130 C CA 0.532 59.513 59.018 -0.062 0.000 1.747 130 C CB -0.504 27.235 27.740 -0.001 0.000 2.001 130 C HN 0.549 nan 8.230 nan 0.000 0.501 131 A N -0.068 122.665 122.820 -0.144 0.000 2.016 131 A HA 0.072 4.726 4.320 0.557 0.000 0.217 131 A C 2.198 179.637 177.584 -0.242 0.000 1.162 131 A CA 1.701 53.648 52.037 -0.151 0.000 0.662 131 A CB -0.518 18.431 19.000 -0.085 0.000 0.812 131 A HN 0.417 nan 8.150 nan 0.000 0.450 132 V N -0.037 119.643 119.914 -0.390 0.000 2.307 132 V HA -0.150 4.304 4.120 0.557 0.000 0.245 132 V C 2.841 178.744 176.094 -0.318 0.000 1.045 132 V CA 1.893 63.952 62.300 -0.401 0.000 1.024 132 V CB -1.458 30.042 31.823 -0.539 0.000 0.651 132 V HN 0.562 nan 8.190 nan 0.000 0.449 133 G N -0.123 108.512 108.800 -0.275 0.000 2.514 133 G HA2 -0.297 3.997 3.960 0.557 0.000 0.217 133 G HA3 -0.297 3.997 3.960 0.557 0.000 0.217 133 G C 1.693 176.280 174.900 -0.523 0.000 1.198 133 G CA 1.728 46.586 45.100 -0.402 0.000 0.780 133 G HN 0.441 nan 8.290 nan 0.000 0.565 134 T N 0.536 114.910 114.554 -0.299 0.000 2.721 134 T HA -0.155 4.530 4.350 0.557 0.000 0.268 134 T C 2.437 177.016 174.700 -0.201 0.000 1.038 134 T CA 1.383 63.352 62.100 -0.219 0.000 1.145 134 T CB -0.287 68.499 68.868 -0.135 0.000 0.858 134 T HN 0.060 nan 8.240 nan 0.000 0.459 135 V N 1.158 120.946 119.914 -0.210 0.000 2.379 135 V HA -0.003 4.451 4.120 0.557 0.000 0.245 135 V C 2.315 178.302 176.094 -0.179 0.000 1.044 135 V CA 1.231 63.436 62.300 -0.158 0.000 1.036 135 V CB -0.467 31.276 31.823 -0.134 0.000 0.664 135 V HN 0.482 nan 8.190 nan 0.000 0.453 136 L N 0.534 121.581 121.223 -0.293 0.000 2.376 136 L HA -0.075 4.600 4.340 0.557 0.000 0.219 136 L C 2.337 179.045 176.870 -0.271 0.000 1.133 136 L CA 1.705 56.369 54.840 -0.293 0.000 0.816 136 L CB -0.995 40.818 42.059 -0.410 0.000 0.933 136 L HN 0.559 nan 8.230 nan 0.000 0.449 137 T N -3.717 110.653 114.554 -0.308 0.000 3.014 137 T HA 0.216 4.900 4.350 0.557 0.000 0.250 137 T C 1.292 176.108 174.700 0.194 0.000 1.060 137 T CA 0.380 62.517 62.100 0.061 0.000 1.040 137 T CB 0.160 68.998 68.868 -0.050 0.000 0.971 137 T HN 0.186 nan 8.240 nan 0.000 0.497 138 A N 0.950 123.778 122.820 0.013 0.000 3.033 138 A HA 0.497 5.151 4.320 0.557 0.000 0.250 138 A C 1.300 178.899 177.584 0.026 0.000 1.633 138 A CA -0.215 51.845 52.037 0.039 0.000 1.290 138 A CB -0.485 18.505 19.000 -0.017 0.000 1.048 138 A HN 0.203 nan 8.150 nan 0.000 0.648 139 K N -1.349 119.049 120.400 -0.002 0.000 2.477 139 K HA 0.271 4.925 4.320 0.557 0.000 0.208 139 K C 0.416 176.944 176.600 -0.119 0.000 1.117 139 K CA 0.355 56.636 56.287 -0.011 0.000 1.039 139 K CB -0.001 32.515 32.500 0.028 0.000 0.937 139 K HN 0.535 nan 8.250 nan 0.000 0.570 140 Y N 0.246 120.542 120.300 -0.006 0.000 2.159 140 Y HA 0.135 5.018 4.550 0.554 0.000 0.285 140 Y C 0.832 176.716 175.900 -0.028 0.000 1.106 140 Y CA 0.339 58.412 58.100 -0.045 0.000 1.095 140 Y CB -0.363 38.071 38.460 -0.042 0.000 1.015 140 Y HN -0.212 nan 8.280 nan 0.000 0.491 141 R N 0.000 120.625 120.500 0.208 0.000 2.786 141 R HA 0.000 4.674 4.340 0.557 0.000 0.208 141 R CA 0.000 56.156 56.100 0.093 0.000 0.921 141 R CB 0.000 30.331 30.300 0.051 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535