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 3dka_1_A DATA FIRST_RESID 5 DATA SEQUENCE NQIVSHFLSH RNVTNELAEK ISKDHYSYKP AETSXSAEEL VKHILTSFHL DATA SEQUENCE FANVIKEGNA SPFQNXXXXT ETDLNVLAKT YTEKTVAILE QLTEEQLDRE DATA SEQUENCE IDXXXAFGRK VTGRALLQLA XEHEIHHKGN LFVYVREXGH TELPFYQQR 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.556 175.510 0.076 0.000 1.280 5 N CA 0.000 53.084 53.050 0.056 0.000 0.885 5 N CB 0.000 38.521 38.487 0.057 0.000 1.341 6 Q N 2.648 122.493 119.800 0.076 0.000 2.245 6 Q HA 0.215 4.555 4.340 0.000 0.000 0.201 6 Q C 1.933 178.028 176.000 0.158 0.000 0.955 6 Q CA 0.958 56.820 55.803 0.098 0.000 0.870 6 Q CB -0.082 28.694 28.738 0.063 0.000 0.945 6 Q HN 0.758 nan 8.270 nan 0.000 0.461 7 I N -0.636 120.020 120.570 0.144 0.000 2.142 7 I HA -0.222 3.948 4.170 0.000 0.000 0.240 7 I C 2.295 178.543 176.117 0.219 0.000 1.078 7 I CA 1.397 62.808 61.300 0.184 0.000 1.343 7 I CB -0.320 37.754 38.000 0.123 0.000 1.046 7 I HN 0.194 nan 8.210 nan 0.000 0.405 8 V N -0.108 119.908 119.914 0.171 0.000 2.307 8 V HA -0.291 3.829 4.120 0.000 0.000 0.245 8 V C 2.617 178.837 176.094 0.210 0.000 1.045 8 V CA 2.183 64.600 62.300 0.194 0.000 1.024 8 V CB -0.516 31.386 31.823 0.133 0.000 0.651 8 V HN 0.480 nan 8.190 nan 0.000 0.449 9 S N -0.945 114.853 115.700 0.163 0.000 2.359 9 S HA -0.325 4.145 4.470 0.000 0.000 0.224 9 S C 2.134 176.843 174.600 0.182 0.000 1.035 9 S CA 2.184 60.466 58.200 0.137 0.000 1.018 9 S CB -0.587 62.681 63.200 0.114 0.000 0.876 9 S HN 0.796 nan 8.310 nan 0.000 0.448 10 H N -1.154 117.998 119.070 0.136 0.000 2.389 10 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 10 H C 2.086 177.562 175.328 0.247 0.000 1.081 10 H CA 1.571 57.722 56.048 0.172 0.000 1.345 10 H CB -0.328 29.542 29.762 0.179 0.000 1.393 10 H HN 0.565 nan 8.280 nan 0.000 0.520 11 F N 1.665 121.607 119.950 -0.013 0.000 2.046 11 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 11 F C 2.322 178.064 175.800 -0.097 0.000 1.123 11 F CA 1.388 59.316 58.000 -0.120 0.000 1.199 11 F CB -0.867 38.040 39.000 -0.154 0.000 0.972 11 F HN 0.072 nan 8.300 nan 0.000 0.474 12 L N -0.480 120.587 121.223 -0.260 0.000 2.127 12 L HA -0.240 4.100 4.340 0.000 0.000 0.211 12 L C 2.735 179.458 176.870 -0.244 0.000 1.089 12 L CA 1.465 56.099 54.840 -0.344 0.000 0.757 12 L CB -1.017 40.979 42.059 -0.104 0.000 0.899 12 L HN 0.281 nan 8.230 nan 0.000 0.434 13 S N -1.223 114.391 115.700 -0.142 0.000 2.402 13 S HA -0.227 4.243 4.470 0.000 0.000 0.233 13 S C 1.883 176.308 174.600 -0.291 0.000 1.030 13 S CA 1.335 59.438 58.200 -0.161 0.000 1.003 13 S CB -0.187 62.963 63.200 -0.083 0.000 0.813 13 S HN 0.497 nan 8.310 nan 0.000 0.477 14 H N -0.804 118.151 119.070 -0.192 0.000 2.406 14 H HA 0.211 4.767 4.556 0.000 0.000 0.304 14 H C 2.401 177.589 175.328 -0.233 0.000 1.042 14 H CA 1.045 57.002 56.048 -0.152 0.000 1.360 14 H CB -0.249 29.441 29.762 -0.119 0.000 1.448 14 H HN 0.247 nan 8.280 nan 0.000 0.553 15 R N 1.863 122.145 120.500 -0.363 0.000 2.096 15 R HA -0.087 4.253 4.340 0.000 0.000 0.235 15 R C 1.637 177.768 176.300 -0.281 0.000 1.127 15 R CA 1.191 57.009 56.100 -0.469 0.000 0.968 15 R CB -0.441 29.208 30.300 -1.086 0.000 0.861 15 R HN 0.181 nan 8.270 nan 0.000 0.440 16 N N -0.190 118.362 118.700 -0.248 0.000 2.149 16 N HA -0.133 4.607 4.740 0.000 0.000 0.188 16 N C 1.608 177.054 175.510 -0.107 0.000 1.019 16 N CA 1.672 54.632 53.050 -0.149 0.000 0.857 16 N CB -0.225 38.191 38.487 -0.118 0.000 0.997 16 N HN 0.123 nan 8.380 nan 0.000 0.426 17 V N 0.637 120.497 119.914 -0.089 0.000 2.323 17 V HA -0.155 3.965 4.120 0.000 0.000 0.244 17 V C 2.188 178.223 176.094 -0.099 0.000 1.041 17 V CA 1.689 63.959 62.300 -0.051 0.000 1.025 17 V CB -1.043 30.805 31.823 0.042 0.000 0.656 17 V HN 0.294 nan 8.190 nan 0.000 0.451 18 T N 0.821 115.322 114.554 -0.089 0.000 2.699 18 T HA -0.215 4.135 4.350 0.000 0.000 0.268 18 T C 1.827 176.453 174.700 -0.123 0.000 1.036 18 T CA 1.926 63.961 62.100 -0.109 0.000 1.147 18 T CB -0.405 68.414 68.868 -0.082 0.000 0.862 18 T HN 0.434 nan 8.240 nan 0.000 0.446 19 N N 0.735 119.369 118.700 -0.110 0.000 2.188 19 N HA -0.053 4.687 4.740 0.000 0.000 0.184 19 N C 1.868 177.322 175.510 -0.093 0.000 1.018 19 N CA 0.854 53.850 53.050 -0.090 0.000 0.858 19 N CB -0.326 38.115 38.487 -0.076 0.000 0.989 19 N HN 0.567 nan 8.380 nan 0.000 0.426 20 E N 0.629 120.769 120.200 -0.101 0.000 2.106 20 E HA -0.050 4.300 4.350 0.000 0.000 0.192 20 E C 1.849 178.366 176.600 -0.140 0.000 0.984 20 E CA 0.533 56.874 56.400 -0.099 0.000 0.806 20 E CB 0.046 29.697 29.700 -0.081 0.000 0.750 20 E HN 0.262 nan 8.360 nan 0.000 0.458 21 L N 0.096 121.203 121.223 -0.193 0.000 2.093 21 L HA -0.102 4.238 4.340 0.000 0.000 0.208 21 L C 2.589 179.348 176.870 -0.186 0.000 1.085 21 L CA 0.917 55.608 54.840 -0.249 0.000 0.755 21 L CB -0.399 41.439 42.059 -0.369 0.000 0.904 21 L HN 0.176 nan 8.230 nan 0.000 0.435 22 A N -0.137 122.597 122.820 -0.142 0.000 2.015 22 A HA -0.190 4.130 4.320 0.000 0.000 0.219 22 A C 2.125 179.671 177.584 -0.064 0.000 1.163 22 A CA 1.332 53.310 52.037 -0.099 0.000 0.646 22 A CB -0.367 18.579 19.000 -0.090 0.000 0.806 22 A HN 0.446 nan 8.150 nan 0.000 0.448 23 E N -0.137 120.018 120.200 -0.076 0.000 2.268 23 E HA -0.137 4.213 4.350 0.000 0.000 0.195 23 E C 1.406 177.954 176.600 -0.086 0.000 0.995 23 E CA 0.933 57.300 56.400 -0.055 0.000 0.836 23 E CB -0.079 29.588 29.700 -0.055 0.000 0.763 23 E HN 0.584 nan 8.360 nan 0.000 0.491 24 K N 0.383 120.676 120.400 -0.179 0.000 2.487 24 K HA 0.108 4.428 4.320 0.000 0.000 0.192 24 K C 0.295 176.725 176.600 -0.284 0.000 1.027 24 K CA 0.187 56.244 56.287 -0.383 0.000 1.054 24 K CB 0.350 32.455 32.500 -0.659 0.000 0.824 24 K HN 0.089 nan 8.250 nan 0.000 0.510 25 I N 2.658 123.206 120.570 -0.036 0.000 2.291 25 I HA -0.012 4.158 4.170 0.000 0.000 0.292 25 I C 0.599 176.851 176.117 0.225 0.000 1.064 25 I CA -0.513 60.882 61.300 0.159 0.000 1.269 25 I CB 0.941 39.046 38.000 0.175 0.000 1.418 25 I HN 0.044 nan 8.210 nan 0.000 0.485 26 S N 5.508 121.324 115.700 0.193 0.000 2.589 26 S HA 0.173 4.643 4.470 0.000 0.000 0.265 26 S C 0.943 175.508 174.600 -0.058 0.000 1.342 26 S CA -0.522 57.699 58.200 0.035 0.000 1.005 26 S CB 1.016 64.172 63.200 -0.074 0.000 0.909 26 S HN 0.600 nan 8.310 nan 0.000 0.555 27 K N 0.311 120.518 120.400 -0.322 0.000 2.442 27 K HA -0.056 4.264 4.320 0.000 0.000 0.198 27 K C 0.639 176.973 176.600 -0.443 0.000 1.042 27 K CA 1.012 56.826 56.287 -0.788 0.000 0.958 27 K CB -0.216 31.886 32.500 -0.663 0.000 0.766 27 K HN 0.593 nan 8.250 nan 0.000 0.474 28 D N 0.110 120.340 120.400 -0.283 0.000 2.277 28 D HA -0.064 4.576 4.640 0.000 0.000 0.208 28 D C 0.951 177.209 176.300 -0.070 0.000 0.962 28 D CA 1.079 54.946 54.000 -0.222 0.000 0.865 28 D CB 0.029 40.623 40.800 -0.343 0.000 0.939 28 D HN 0.460 nan 8.370 nan 0.000 0.510 29 H N -1.172 117.972 119.070 0.123 0.000 2.520 29 H HA 0.090 4.646 4.556 0.000 0.000 0.284 29 H C 0.905 176.449 175.328 0.358 0.000 1.037 29 H CA -0.359 55.818 56.048 0.215 0.000 1.168 29 H CB 0.380 30.226 29.762 0.140 0.000 1.497 29 H HN -0.021 nan 8.280 nan 0.000 0.547 30 Y N 1.346 121.764 120.300 0.197 0.000 2.207 30 Y HA -0.246 4.303 4.550 -0.000 0.000 0.287 30 Y C 2.612 178.612 175.900 0.167 0.000 1.156 30 Y CA 1.533 59.724 58.100 0.152 0.000 1.182 30 Y CB -0.371 38.144 38.460 0.090 0.000 0.979 30 Y HN 0.275 nan 8.280 nan 0.000 0.521 31 S N -1.627 114.274 115.700 0.334 0.000 2.593 31 S HA -0.023 4.447 4.470 0.000 0.000 0.217 31 S C 0.369 175.097 174.600 0.213 0.000 0.966 31 S CA -0.446 57.888 58.200 0.223 0.000 0.914 31 S CB -1.039 62.262 63.200 0.169 0.000 0.776 31 S HN 0.256 nan 8.310 nan 0.000 0.523 32 Y N 3.452 123.855 120.300 0.171 0.000 2.620 32 Y HA 0.313 4.863 4.550 0.000 0.000 0.330 32 Y C 0.018 175.950 175.900 0.054 0.000 1.186 32 Y CA -0.057 58.104 58.100 0.101 0.000 1.467 32 Y CB 0.335 38.844 38.460 0.082 0.000 1.262 32 Y HN 0.118 nan 8.280 nan 0.000 0.550 33 K N 8.095 127.995 120.400 -0.832 0.000 2.463 33 K HA 0.260 4.580 4.320 0.000 0.000 0.255 33 K C -2.185 173.794 176.600 -1.034 0.000 0.942 33 K CA -1.766 54.106 56.287 -0.690 0.000 0.814 33 K CB 1.964 34.275 32.500 -0.315 0.000 1.122 33 K HN 0.369 nan 8.250 nan 0.000 0.425 34 P HA -0.148 nan 4.420 nan 0.000 0.218 34 P C -0.407 176.698 177.300 -0.325 0.000 1.149 34 P CA 0.914 63.673 63.100 -0.569 0.000 0.817 34 P CB 0.392 31.791 31.700 -0.502 0.000 0.785 35 A N -1.648 121.011 122.820 -0.269 0.000 2.569 35 A HA 0.410 4.730 4.320 0.000 0.000 0.290 35 A C 0.614 178.118 177.584 -0.133 0.000 1.136 35 A CA -0.484 51.459 52.037 -0.157 0.000 0.710 35 A CB 0.650 19.591 19.000 -0.099 0.000 1.303 35 A HN -0.215 nan 8.150 nan 0.000 0.413 36 E N -0.080 120.067 120.200 -0.088 0.000 2.085 36 E HA -0.134 4.216 4.350 0.000 0.000 0.194 36 E C 1.493 178.063 176.600 -0.050 0.000 0.994 36 E CA 2.262 58.623 56.400 -0.065 0.000 0.801 36 E CB -0.233 29.441 29.700 -0.044 0.000 0.743 36 E HN 0.769 nan 8.360 nan 0.000 0.453 37 T N -2.202 112.328 114.554 -0.040 0.000 3.235 37 T HA 0.281 4.631 4.350 0.000 0.000 0.251 37 T C 0.704 175.396 174.700 -0.013 0.000 1.060 37 T CA -0.431 61.656 62.100 -0.022 0.000 0.949 37 T CB 0.288 69.148 68.868 -0.013 0.000 1.020 37 T HN -0.161 nan 8.240 nan 0.000 0.564 41 A N 1.344 124.352 122.820 0.313 0.000 1.892 41 A HA -0.127 4.193 4.320 0.000 0.000 0.218 41 A C 2.025 179.606 177.584 -0.004 0.000 1.188 41 A CA 2.142 54.329 52.037 0.249 0.000 0.631 41 A CB -1.415 17.791 19.000 0.343 0.000 0.822 41 A HN 1.060 nan 8.150 nan 0.000 0.447 42 E N -0.329 119.844 120.200 -0.045 0.000 2.107 42 E HA -0.177 4.173 4.350 0.000 0.000 0.191 42 E C 1.693 178.225 176.600 -0.115 0.000 0.982 42 E CA 1.099 57.382 56.400 -0.195 0.000 0.809 42 E CB -0.427 29.083 29.700 -0.316 0.000 0.756 42 E HN 0.716 nan 8.360 nan 0.000 0.459 43 E N 0.555 120.727 120.200 -0.047 0.000 2.110 43 E HA -0.179 4.171 4.350 0.000 0.000 0.193 43 E C 2.037 178.597 176.600 -0.066 0.000 0.988 43 E CA 1.009 57.386 56.400 -0.038 0.000 0.804 43 E CB -0.096 29.596 29.700 -0.014 0.000 0.745 43 E HN 0.202 nan 8.360 nan 0.000 0.458 44 L N 0.555 121.714 121.223 -0.107 0.000 1.994 44 L HA -0.157 4.183 4.340 0.000 0.000 0.208 44 L C 2.204 178.972 176.870 -0.170 0.000 1.071 44 L CA 1.506 56.231 54.840 -0.191 0.000 0.745 44 L CB -0.489 41.337 42.059 -0.389 0.000 0.892 44 L HN -0.048 nan 8.230 nan 0.000 0.431 45 V N -0.273 119.539 119.914 -0.170 0.000 2.307 45 V HA -0.280 3.840 4.120 0.000 0.000 0.245 45 V C 2.587 178.608 176.094 -0.123 0.000 1.045 45 V CA 1.977 64.188 62.300 -0.149 0.000 1.024 45 V CB -0.653 31.075 31.823 -0.159 0.000 0.651 45 V HN 0.447 nan 8.190 nan 0.000 0.449 46 K N -0.585 119.749 120.400 -0.110 0.000 2.063 46 K HA -0.258 4.062 4.320 0.000 0.000 0.208 46 K C 2.214 178.748 176.600 -0.109 0.000 1.048 46 K CA 1.986 58.213 56.287 -0.101 0.000 0.928 46 K CB -0.347 32.118 32.500 -0.059 0.000 0.713 46 K HN 0.578 nan 8.250 nan 0.000 0.442 47 H N 0.928 119.902 119.070 -0.160 0.000 2.353 47 H HA -0.017 4.539 4.556 0.000 0.000 0.300 47 H C 1.764 177.031 175.328 -0.102 0.000 1.090 47 H CA 1.556 57.515 56.048 -0.148 0.000 1.327 47 H CB -0.090 29.551 29.762 -0.202 0.000 1.383 47 H HN 0.086 nan 8.280 nan 0.000 0.508 48 I N -0.125 120.322 120.570 -0.204 0.000 2.208 48 I HA -0.278 3.892 4.170 0.000 0.000 0.245 48 I C 2.151 178.236 176.117 -0.054 0.000 1.097 48 I CA 1.123 62.362 61.300 -0.101 0.000 1.363 48 I CB -0.197 37.783 38.000 -0.033 0.000 1.051 48 I HN 0.286 nan 8.210 nan 0.000 0.413 49 L N -0.023 121.104 121.223 -0.160 0.000 2.044 49 L HA -0.166 4.174 4.340 0.000 0.000 0.205 49 L C 2.823 179.389 176.870 -0.506 0.000 1.075 49 L CA 1.943 56.622 54.840 -0.269 0.000 0.747 49 L CB -1.034 40.810 42.059 -0.359 0.000 0.903 49 L HN 0.403 nan 8.230 nan 0.000 0.435 50 T N -3.427 110.786 114.554 -0.568 0.000 2.942 50 T HA -0.112 4.238 4.350 0.000 0.000 0.265 50 T C 2.073 176.653 174.700 -0.199 0.000 1.062 50 T CA 1.030 62.851 62.100 -0.465 0.000 1.139 50 T CB -0.396 68.299 68.868 -0.288 0.000 0.883 50 T HN 0.410 nan 8.240 nan 0.000 0.468 51 S N 0.965 116.523 115.700 -0.237 0.000 2.368 51 S HA -0.031 4.439 4.470 0.000 0.000 0.224 51 S C 1.785 176.329 174.600 -0.093 0.000 1.029 51 S CA 0.513 58.545 58.200 -0.280 0.000 0.988 51 S CB -1.139 61.835 63.200 -0.376 0.000 0.838 51 S HN 0.360 nan 8.310 nan 0.000 0.462 52 F N 2.569 122.559 119.950 0.067 0.000 2.134 52 F HA -0.072 4.455 4.527 0.001 0.000 0.299 52 F C 2.706 178.573 175.800 0.112 0.000 1.097 52 F CA 1.790 59.910 58.000 0.200 0.000 1.264 52 F CB -0.613 38.517 39.000 0.216 0.000 1.001 52 F HN 0.373 nan 8.300 nan 0.000 0.479 53 H N -0.615 118.587 119.070 0.219 0.000 2.353 53 H HA -0.166 4.390 4.556 -0.000 0.000 0.300 53 H C 2.300 177.661 175.328 0.055 0.000 1.090 53 H CA 1.675 57.823 56.048 0.167 0.000 1.327 53 H CB -0.315 29.586 29.762 0.232 0.000 1.383 53 H HN 0.316 nan 8.280 nan 0.000 0.508 54 L N 0.645 121.846 121.223 -0.037 0.000 1.989 54 L HA -0.205 4.135 4.340 0.000 0.000 0.211 54 L C 2.182 178.916 176.870 -0.227 0.000 1.071 54 L CA 1.624 56.356 54.840 -0.180 0.000 0.749 54 L CB -1.195 40.729 42.059 -0.225 0.000 0.890 54 L HN 0.117 nan 8.230 nan 0.000 0.431 55 F N 0.021 119.881 119.950 -0.150 0.000 2.095 55 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 55 F C 2.565 178.231 175.800 -0.222 0.000 1.104 55 F CA 1.347 59.218 58.000 -0.216 0.000 1.232 55 F CB -1.522 37.270 39.000 -0.347 0.000 0.987 55 F HN 0.213 nan 8.300 nan 0.000 0.475 56 A N 0.259 123.078 122.820 -0.002 0.000 1.892 56 A HA -0.245 4.075 4.320 0.000 0.000 0.218 56 A C 2.200 179.711 177.584 -0.122 0.000 1.188 56 A CA 2.134 54.143 52.037 -0.047 0.000 0.631 56 A CB -0.885 18.112 19.000 -0.005 0.000 0.822 56 A HN 0.383 nan 8.150 nan 0.000 0.447 57 N N -0.061 118.512 118.700 -0.212 0.000 2.188 57 N HA -0.101 4.639 4.740 0.000 0.000 0.184 57 N C 1.718 177.113 175.510 -0.191 0.000 1.018 57 N CA 1.480 54.398 53.050 -0.220 0.000 0.858 57 N CB -0.456 37.867 38.487 -0.274 0.000 0.989 57 N HN 0.278 nan 8.380 nan 0.000 0.426 58 V N 1.750 121.540 119.914 -0.208 0.000 2.343 58 V HA -0.167 3.953 4.120 0.000 0.000 0.247 58 V C 2.247 178.269 176.094 -0.119 0.000 1.051 58 V CA 1.174 63.345 62.300 -0.214 0.000 1.036 58 V CB -0.344 31.344 31.823 -0.225 0.000 0.654 58 V HN 0.224 nan 8.190 nan 0.000 0.451 59 I N -0.231 120.291 120.570 -0.080 0.000 2.315 59 I HA -0.250 3.920 4.170 0.000 0.000 0.248 59 I C 2.549 178.630 176.117 -0.059 0.000 1.117 59 I CA 1.707 62.971 61.300 -0.059 0.000 1.404 59 I CB -0.392 37.579 38.000 -0.049 0.000 1.071 59 I HN 0.279 nan 8.210 nan 0.000 0.419 60 K N 0.853 121.210 120.400 -0.071 0.000 2.025 60 K HA -0.178 4.142 4.320 0.000 0.000 0.207 60 K C 2.021 178.584 176.600 -0.062 0.000 1.049 60 K CA 1.329 57.579 56.287 -0.062 0.000 0.933 60 K CB 0.137 32.595 32.500 -0.072 0.000 0.714 60 K HN 0.149 nan 8.250 nan 0.000 0.438 61 E N -0.694 119.457 120.200 -0.083 0.000 2.158 61 E HA -0.029 4.321 4.350 0.000 0.000 0.191 61 E C 1.356 177.917 176.600 -0.065 0.000 0.982 61 E CA 1.078 57.432 56.400 -0.076 0.000 0.823 61 E CB 0.001 29.640 29.700 -0.101 0.000 0.766 61 E HN 0.614 nan 8.360 nan 0.000 0.468 62 G N 1.742 110.500 108.800 -0.069 0.000 2.162 62 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 62 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 62 G C 0.197 175.062 174.900 -0.057 0.000 0.976 62 G CA 0.495 45.563 45.100 -0.053 0.000 0.655 62 G HN 0.201 nan 8.290 nan 0.000 0.533 63 N N -0.816 117.833 118.700 -0.086 0.000 2.381 63 N HA 0.675 5.415 4.740 0.000 0.000 0.294 63 N C 0.759 176.175 175.510 -0.156 0.000 1.216 63 N CA -0.054 52.944 53.050 -0.087 0.000 0.803 63 N CB 1.496 39.936 38.487 -0.078 0.000 1.372 63 N HN 0.388 nan 8.380 nan 0.000 0.500 64 A N -0.210 122.543 122.820 -0.113 0.000 2.278 64 A HA 0.013 4.333 4.320 0.000 0.000 0.212 64 A C 1.654 179.110 177.584 -0.213 0.000 1.213 64 A CA 0.457 52.384 52.037 -0.182 0.000 0.840 64 A CB -0.630 18.467 19.000 0.161 0.000 0.866 64 A HN 0.645 nan 8.150 nan 0.000 0.489 65 S N 0.772 116.378 115.700 -0.157 0.000 2.399 65 S HA -0.071 4.399 4.470 0.000 0.000 0.231 65 S C -0.559 173.959 174.600 -0.138 0.000 1.022 65 S CA 1.268 59.410 58.200 -0.097 0.000 0.983 65 S CB -1.469 61.690 63.200 -0.068 0.000 0.803 65 S HN 0.411 nan 8.310 nan 0.000 0.480 66 P HA 0.025 nan 4.420 nan 0.000 0.225 66 P C 0.628 177.829 177.300 -0.166 0.000 1.148 66 P CA 0.677 63.629 63.100 -0.246 0.000 0.779 66 P CB -0.279 31.212 31.700 -0.347 0.000 0.780 67 F N -0.641 119.282 119.950 -0.045 0.000 2.293 67 F HA -0.089 4.438 4.527 0.000 0.000 0.300 67 F C 2.188 177.972 175.800 -0.026 0.000 1.086 67 F CA 0.972 58.945 58.000 -0.046 0.000 1.375 67 F CB -1.301 37.670 39.000 -0.047 0.000 1.045 67 F HN -0.086 nan 8.300 nan 0.000 0.516 68 Q N 0.552 120.433 119.800 0.134 0.000 2.172 68 Q HA 0.011 4.351 4.340 0.000 0.000 0.200 68 Q C 1.444 177.478 176.000 0.057 0.000 0.964 68 Q CA 0.944 56.795 55.803 0.080 0.000 0.855 68 Q CB -1.218 27.549 28.738 0.048 0.000 0.918 68 Q HN 0.567 nan 8.270 nan 0.000 0.444 75 E N 2.749 122.962 120.200 0.021 0.000 2.360 75 E HA 0.476 4.826 4.350 0.000 0.000 0.269 75 E C 1.290 177.923 176.600 0.056 0.000 1.022 75 E CA 0.858 57.276 56.400 0.030 0.000 0.887 75 E CB 1.272 30.981 29.700 0.014 0.000 0.990 75 E HN 0.434 nan 8.360 nan 0.000 0.426 76 T N 0.167 114.765 114.554 0.073 0.000 2.971 76 T HA 0.103 4.453 4.350 0.000 0.000 0.252 76 T C 0.417 175.222 174.700 0.175 0.000 1.022 76 T CA -0.274 61.893 62.100 0.113 0.000 0.980 76 T CB 0.026 68.969 68.868 0.125 0.000 1.044 76 T HN 0.411 nan 8.240 nan 0.000 0.501 77 D N 1.717 122.206 120.400 0.149 0.000 2.382 77 D HA 0.112 4.752 4.640 0.000 0.000 0.259 77 D C 1.179 177.555 176.300 0.126 0.000 1.224 77 D CA -0.102 54.011 54.000 0.187 0.000 0.894 77 D CB 0.798 41.665 40.800 0.113 0.000 1.127 77 D HN 0.218 nan 8.370 nan 0.000 0.487 78 L N 3.924 125.217 121.223 0.118 0.000 2.131 78 L HA -0.196 4.144 4.340 0.000 0.000 0.210 78 L C 1.909 178.788 176.870 0.015 0.000 1.092 78 L CA 0.653 55.474 54.840 -0.031 0.000 0.759 78 L CB -0.269 41.663 42.059 -0.212 0.000 0.903 78 L HN 0.398 nan 8.230 nan 0.000 0.435 79 N N -0.497 118.235 118.700 0.054 0.000 2.270 79 N HA -0.101 4.639 4.740 0.000 0.000 0.181 79 N C 1.845 177.371 175.510 0.027 0.000 1.016 79 N CA 1.028 54.097 53.050 0.031 0.000 0.870 79 N CB -0.193 38.316 38.487 0.035 0.000 0.979 79 N HN 0.145 nan 8.380 nan 0.000 0.431 80 V N 1.402 121.337 119.914 0.035 0.000 2.407 80 V HA -0.073 4.047 4.120 0.000 0.000 0.245 80 V C 2.420 178.527 176.094 0.022 0.000 1.041 80 V CA 0.862 63.175 62.300 0.022 0.000 1.040 80 V CB -0.502 31.333 31.823 0.020 0.000 0.671 80 V HN 0.163 nan 8.190 nan 0.000 0.455 81 L N 0.338 121.589 121.223 0.047 0.000 2.012 81 L HA -0.207 4.133 4.340 0.000 0.000 0.210 81 L C 2.772 179.730 176.870 0.147 0.000 1.073 81 L CA 1.818 56.719 54.840 0.102 0.000 0.748 81 L CB -0.735 41.399 42.059 0.125 0.000 0.891 81 L HN 0.367 nan 8.230 nan 0.000 0.431 82 A N -0.234 122.636 122.820 0.082 0.000 1.883 82 A HA -0.289 4.031 4.320 0.000 0.000 0.217 82 A C 2.366 179.987 177.584 0.063 0.000 1.186 82 A CA 2.181 54.257 52.037 0.065 0.000 0.624 82 A CB -0.500 18.505 19.000 0.008 0.000 0.822 82 A HN 0.351 nan 8.150 nan 0.000 0.444 83 K N -1.149 119.271 120.400 0.033 0.000 2.026 83 K HA -0.128 4.192 4.320 0.000 0.000 0.208 83 K C 2.110 178.717 176.600 0.013 0.000 1.048 83 K CA 1.873 58.170 56.287 0.017 0.000 0.929 83 K CB -0.349 32.153 32.500 0.004 0.000 0.713 83 K HN 0.446 nan 8.250 nan 0.000 0.439 84 T N -0.012 114.533 114.554 -0.015 0.000 2.708 84 T HA -0.148 4.202 4.350 0.000 0.000 0.266 84 T C 1.548 176.177 174.700 -0.120 0.000 1.037 84 T CA 1.472 63.516 62.100 -0.094 0.000 1.146 84 T CB -0.375 68.385 68.868 -0.179 0.000 0.865 84 T HN 0.242 nan 8.240 nan 0.000 0.435 85 Y N 1.494 121.756 120.300 -0.063 0.000 2.314 85 Y HA -0.071 4.479 4.550 0.000 0.000 0.293 85 Y C 2.927 178.835 175.900 0.013 0.000 1.129 85 Y CA 0.814 58.861 58.100 -0.088 0.000 1.201 85 Y CB -0.817 37.605 38.460 -0.064 0.000 0.999 85 Y HN 0.184 nan 8.280 nan 0.000 0.541 86 T N -0.458 114.213 114.554 0.196 0.000 2.737 86 T HA -0.170 4.180 4.350 0.000 0.000 0.265 86 T C 1.677 176.480 174.700 0.171 0.000 1.038 86 T CA 1.650 63.870 62.100 0.199 0.000 1.144 86 T CB -0.200 68.727 68.868 0.098 0.000 0.866 86 T HN 0.385 nan 8.240 nan 0.000 0.434 87 E N 0.981 121.236 120.200 0.092 0.000 2.085 87 E HA -0.150 4.200 4.350 0.000 0.000 0.194 87 E C 2.316 178.960 176.600 0.074 0.000 0.994 87 E CA 1.105 57.544 56.400 0.065 0.000 0.801 87 E CB -0.084 29.629 29.700 0.022 0.000 0.743 87 E HN 0.432 nan 8.360 nan 0.000 0.453 88 K N -0.046 120.389 120.400 0.059 0.000 2.097 88 K HA -0.066 4.254 4.320 0.000 0.000 0.205 88 K C 2.254 178.993 176.600 0.231 0.000 1.050 88 K CA 1.497 57.845 56.287 0.101 0.000 0.938 88 K CB -0.038 32.433 32.500 -0.048 0.000 0.718 88 K HN 0.032 nan 8.250 nan 0.000 0.442 89 T N 0.824 115.535 114.554 0.261 0.000 2.737 89 T HA -0.094 4.256 4.350 0.000 0.000 0.265 89 T C 2.007 176.719 174.700 0.021 0.000 1.038 89 T CA 1.075 63.281 62.100 0.177 0.000 1.144 89 T CB -0.176 68.729 68.868 0.062 0.000 0.866 89 T HN -0.074 nan 8.240 nan 0.000 0.434 90 V N 1.939 121.906 119.914 0.088 0.000 2.287 90 V HA -0.210 3.910 4.120 0.000 0.000 0.248 90 V C 2.925 179.054 176.094 0.059 0.000 1.053 90 V CA 1.796 64.150 62.300 0.091 0.000 1.027 90 V CB -1.248 30.659 31.823 0.141 0.000 0.646 90 V HN 0.540 nan 8.190 nan 0.000 0.447 91 A N -0.368 122.492 122.820 0.066 0.000 1.940 91 A HA -0.188 4.132 4.320 0.000 0.000 0.219 91 A C 2.182 179.789 177.584 0.038 0.000 1.176 91 A CA 2.001 54.068 52.037 0.051 0.000 0.631 91 A CB -0.520 18.512 19.000 0.053 0.000 0.814 91 A HN 0.538 nan 8.150 nan 0.000 0.446 92 I N -0.658 119.935 120.570 0.039 0.000 2.233 92 I HA -0.206 3.964 4.170 0.000 0.000 0.243 92 I C 2.302 178.420 176.117 0.002 0.000 1.093 92 I CA 0.996 62.303 61.300 0.011 0.000 1.380 92 I CB -0.313 37.681 38.000 -0.010 0.000 1.067 92 I HN 0.275 nan 8.210 nan 0.000 0.413 93 L N 0.333 121.553 121.223 -0.005 0.000 2.093 93 L HA -0.188 4.152 4.340 0.000 0.000 0.208 93 L C 2.403 179.287 176.870 0.023 0.000 1.085 93 L CA 1.301 56.141 54.840 -0.001 0.000 0.755 93 L CB -0.605 41.431 42.059 -0.038 0.000 0.904 93 L HN 0.247 nan 8.230 nan 0.000 0.435 94 E N -0.181 120.037 120.200 0.030 0.000 2.160 94 E HA -0.227 4.123 4.350 0.000 0.000 0.195 94 E C 1.758 178.373 176.600 0.026 0.000 0.991 94 E CA 0.959 57.380 56.400 0.035 0.000 0.810 94 E CB 0.074 29.796 29.700 0.036 0.000 0.742 94 E HN 0.467 nan 8.360 nan 0.000 0.466 95 Q N -0.203 119.608 119.800 0.018 0.000 2.319 95 Q HA 0.150 4.490 4.340 0.000 0.000 0.202 95 Q C 0.225 176.230 176.000 0.008 0.000 0.896 95 Q CA 0.069 55.880 55.803 0.012 0.000 0.942 95 Q CB 0.471 29.214 28.738 0.009 0.000 1.083 95 Q HN 0.303 nan 8.270 nan 0.000 0.510 96 L N 2.846 124.074 121.223 0.009 0.000 2.477 96 L HA 0.065 4.405 4.340 0.000 0.000 0.272 96 L C 0.838 177.714 176.870 0.009 0.000 1.157 96 L CA 0.113 54.957 54.840 0.005 0.000 0.889 96 L CB 0.251 42.315 42.059 0.007 0.000 1.158 96 L HN 0.067 nan 8.230 nan 0.000 0.473 97 T N -1.210 113.346 114.554 0.004 0.000 2.902 97 T HA 0.191 4.541 4.350 0.000 0.000 0.280 97 T C 0.964 175.667 174.700 0.004 0.000 0.992 97 T CA -0.918 61.185 62.100 0.005 0.000 1.015 97 T CB 1.724 70.593 68.868 0.002 0.000 1.044 97 T HN 0.484 nan 8.240 nan 0.000 0.520 98 E N 0.309 120.512 120.200 0.006 0.000 2.204 98 E HA -0.163 4.187 4.350 0.000 0.000 0.195 98 E C 1.795 178.395 176.600 0.001 0.000 0.990 98 E CA 1.049 57.452 56.400 0.005 0.000 0.821 98 E CB -0.088 29.616 29.700 0.006 0.000 0.750 98 E HN 0.919 nan 8.360 nan 0.000 0.477 99 E N 0.975 121.175 120.200 -0.001 0.000 2.051 99 E HA -0.220 4.130 4.350 0.000 0.000 0.192 99 E C 1.939 178.535 176.600 -0.007 0.000 0.991 99 E CA 1.039 57.437 56.400 -0.004 0.000 0.799 99 E CB 0.093 29.790 29.700 -0.004 0.000 0.748 99 E HN 0.275 nan 8.360 nan 0.000 0.449 100 Q N 0.064 119.860 119.800 -0.008 0.000 2.124 100 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 100 Q C 2.374 178.366 176.000 -0.013 0.000 0.977 100 Q CA 1.177 56.972 55.803 -0.013 0.000 0.850 100 Q CB 0.021 28.751 28.738 -0.014 0.000 0.901 100 Q HN 0.357 nan 8.270 nan 0.000 0.429 101 L N 0.278 121.496 121.223 -0.008 0.000 2.109 101 L HA -0.158 4.182 4.340 0.000 0.000 0.207 101 L C 1.550 178.414 176.870 -0.009 0.000 1.086 101 L CA 0.735 55.571 54.840 -0.008 0.000 0.760 101 L CB -0.153 41.906 42.059 0.001 0.000 0.910 101 L HN 0.139 nan 8.230 nan 0.000 0.437 102 D N -0.049 120.347 120.400 -0.007 0.000 2.234 102 D HA -0.056 4.584 4.640 0.000 0.000 0.205 102 D C 1.026 177.320 176.300 -0.009 0.000 0.962 102 D CA 0.407 54.403 54.000 -0.007 0.000 0.855 102 D CB 0.006 40.803 40.800 -0.004 0.000 0.951 102 D HN 0.339 nan 8.370 nan 0.000 0.500 103 R N 1.196 121.690 120.500 -0.010 0.000 2.582 103 R HA 0.179 4.519 4.340 0.000 0.000 0.271 103 R C -0.066 176.227 176.300 -0.012 0.000 1.078 103 R CA -0.305 55.789 56.100 -0.010 0.000 1.127 103 R CB 0.795 31.088 30.300 -0.012 0.000 1.038 103 R HN -0.212 nan 8.270 nan 0.000 0.500 104 E N 3.107 123.301 120.200 -0.009 0.000 2.290 104 E HA 0.139 4.489 4.350 0.000 0.000 0.277 104 E C -0.107 176.488 176.600 -0.009 0.000 1.035 104 E CA -0.232 56.163 56.400 -0.008 0.000 0.873 104 E CB 1.054 30.751 29.700 -0.005 0.000 1.029 104 E HN 0.482 nan 8.360 nan 0.000 0.419 105 I N 2.124 122.689 120.570 -0.008 0.000 2.315 105 I HA 0.128 4.298 4.170 0.000 0.000 0.291 105 I C 1.005 177.125 176.117 0.006 0.000 1.006 105 I CA -0.273 61.023 61.300 -0.007 0.000 1.265 105 I CB 0.803 38.795 38.000 -0.012 0.000 1.387 105 I HN 0.476 nan 8.210 nan 0.000 0.475 111 F N -0.019 119.952 119.950 0.035 0.000 2.694 111 F HA 0.485 5.012 4.527 0.000 0.000 0.292 111 F C 2.463 178.272 175.800 0.013 0.000 1.121 111 F CA 1.385 59.398 58.000 0.022 0.000 1.352 111 F CB -0.067 38.961 39.000 0.046 0.000 1.107 111 F HN 1.894 nan 8.300 nan 0.000 0.597 112 G N 0.040 108.850 108.800 0.016 0.000 2.217 112 G HA2 0.003 3.963 3.960 0.000 0.000 0.246 112 G HA3 0.003 3.963 3.960 0.000 0.000 0.246 112 G C 0.725 175.631 174.900 0.010 0.000 0.990 112 G CA 1.333 46.439 45.100 0.010 0.000 0.627 112 G HN 1.532 nan 8.290 nan 0.000 0.522 113 R N -0.942 119.567 120.500 0.014 0.000 3.322 113 R HA 0.956 5.296 4.340 0.000 0.000 0.189 113 R C -0.009 176.301 176.300 0.016 0.000 1.510 113 R CA 0.232 56.339 56.100 0.012 0.000 0.827 113 R CB 0.529 30.834 30.300 0.009 0.000 1.856 113 R HN 0.891 nan 8.270 nan 0.000 0.497 114 K N -1.487 118.922 120.400 0.014 0.000 2.622 114 K HA 0.575 4.895 4.320 0.000 0.000 0.273 114 K C -2.331 174.274 176.600 0.007 0.000 0.957 114 K CA -0.268 56.026 56.287 0.012 0.000 0.861 114 K CB 2.766 35.270 32.500 0.007 0.000 1.405 114 K HN 0.551 nan 8.250 nan 0.000 0.406 115 V N 2.425 122.342 119.914 0.005 0.000 2.932 115 V HA 0.543 4.664 4.120 0.000 0.000 0.307 115 V C -0.766 175.321 176.094 -0.012 0.000 1.147 115 V CA -0.178 62.119 62.300 -0.005 0.000 0.951 115 V CB 2.087 33.907 31.823 -0.005 0.000 1.031 115 V HN 0.925 nan 8.190 nan 0.000 0.426 116 T N 2.932 117.475 114.554 -0.018 0.000 2.898 116 T HA 0.352 4.702 4.350 0.000 0.000 0.301 116 T C 1.434 176.116 174.700 -0.030 0.000 1.049 116 T CA 0.306 62.394 62.100 -0.020 0.000 1.095 116 T CB 1.310 70.167 68.868 -0.018 0.000 0.976 116 T HN 1.289 nan 8.240 nan 0.000 0.539 117 G N 0.700 109.483 108.800 -0.028 0.000 2.442 117 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 117 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 117 G C 1.554 176.428 174.900 -0.044 0.000 1.141 117 G CA 0.736 45.814 45.100 -0.036 0.000 0.763 117 G HN 0.848 nan 8.290 nan 0.000 0.554 118 R N 0.481 120.963 120.500 -0.030 0.000 2.073 118 R HA -0.007 4.333 4.340 0.000 0.000 0.234 118 R C 2.860 179.134 176.300 -0.044 0.000 1.134 118 R CA 1.561 57.646 56.100 -0.025 0.000 0.952 118 R CB -0.388 29.904 30.300 -0.012 0.000 0.850 118 R HN 0.288 nan 8.270 nan 0.000 0.433 119 A N 0.660 123.450 122.820 -0.050 0.000 1.930 119 A HA -0.131 4.189 4.320 0.000 0.000 0.217 119 A C 1.998 179.510 177.584 -0.120 0.000 1.175 119 A CA 0.966 52.963 52.037 -0.067 0.000 0.627 119 A CB -0.438 18.532 19.000 -0.050 0.000 0.815 119 A HN 0.355 nan 8.150 nan 0.000 0.443 120 L N -0.974 120.170 121.223 -0.132 0.000 2.141 120 L HA -0.056 4.284 4.340 0.000 0.000 0.209 120 L C 2.204 178.865 176.870 -0.349 0.000 1.094 120 L CA 1.332 56.037 54.840 -0.226 0.000 0.763 120 L CB -0.458 41.523 42.059 -0.129 0.000 0.908 120 L HN 0.398 nan 8.230 nan 0.000 0.437 121 L N -0.614 120.479 121.223 -0.216 0.000 2.027 121 L HA -0.221 4.119 4.340 0.000 0.000 0.206 121 L C 2.533 179.296 176.870 -0.178 0.000 1.074 121 L CA 2.044 56.767 54.840 -0.196 0.000 0.745 121 L CB -0.847 41.179 42.059 -0.054 0.000 0.898 121 L HN 0.523 nan 8.230 nan 0.000 0.433 122 Q N -0.668 119.065 119.800 -0.112 0.000 2.084 122 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 122 Q C 2.382 178.298 176.000 -0.141 0.000 0.978 122 Q CA 2.275 58.039 55.803 -0.064 0.000 0.844 122 Q CB -0.380 28.337 28.738 -0.034 0.000 0.898 122 Q HN 0.638 nan 8.270 nan 0.000 0.426 123 L N 0.523 121.594 121.223 -0.253 0.000 2.083 123 L HA -0.017 4.323 4.340 0.000 0.000 0.209 123 L C 1.157 177.729 176.870 -0.497 0.000 1.083 123 L CA 0.748 55.387 54.840 -0.335 0.000 0.752 123 L CB -0.429 41.391 42.059 -0.397 0.000 0.899 123 L HN 0.327 nan 8.230 nan 0.000 0.433 127 H N 1.958 121.044 119.070 0.027 0.000 2.353 127 H HA -0.070 4.486 4.556 -0.000 0.000 0.300 127 H C 2.009 177.488 175.328 0.252 0.000 1.090 127 H CA 2.300 58.433 56.048 0.142 0.000 1.327 127 H CB 0.332 30.217 29.762 0.205 0.000 1.383 127 H HN 0.101 nan 8.280 nan 0.000 0.508 128 E N 0.164 120.552 120.200 0.314 0.000 2.077 128 E HA -0.120 4.230 4.350 0.000 0.000 0.193 128 E C 2.146 178.812 176.600 0.110 0.000 0.989 128 E CA 1.706 58.267 56.400 0.269 0.000 0.800 128 E CB -0.287 29.649 29.700 0.392 0.000 0.746 128 E HN 0.629 nan 8.360 nan 0.000 0.452 129 I N -0.104 120.480 120.570 0.023 0.000 2.252 129 I HA -0.224 3.946 4.170 0.000 0.000 0.245 129 I C 2.410 178.519 176.117 -0.013 0.000 1.102 129 I CA 1.388 62.664 61.300 -0.040 0.000 1.385 129 I CB -0.455 37.459 38.000 -0.142 0.000 1.064 129 I HN 0.287 nan 8.210 nan 0.000 0.414 130 H N 0.815 119.814 119.070 -0.118 0.000 2.265 130 H HA -0.243 4.313 4.556 0.000 0.000 0.295 130 H C 2.366 177.577 175.328 -0.195 0.000 1.084 130 H CA 2.175 58.104 56.048 -0.199 0.000 1.261 130 H CB -0.186 29.381 29.762 -0.325 0.000 1.360 130 H HN 0.280 nan 8.280 nan 0.000 0.487 131 H N 0.065 119.002 119.070 -0.222 0.000 2.423 131 H HA -0.066 4.489 4.556 -0.000 0.000 0.297 131 H C 2.298 177.521 175.328 -0.175 0.000 1.075 131 H CA 1.437 57.331 56.048 -0.256 0.000 1.342 131 H CB -0.123 29.553 29.762 -0.143 0.000 1.395 131 H HN 0.423 nan 8.280 nan 0.000 0.530 132 K N 0.638 121.058 120.400 0.032 0.000 2.057 132 K HA -0.097 4.223 4.320 0.000 0.000 0.207 132 K C 2.424 179.112 176.600 0.146 0.000 1.049 132 K CA 1.177 57.509 56.287 0.075 0.000 0.931 132 K CB -0.254 32.335 32.500 0.149 0.000 0.714 132 K HN 0.234 nan 8.250 nan 0.000 0.440 133 G N 0.886 109.706 108.800 0.034 0.000 2.476 133 G HA2 -0.335 3.625 3.960 0.000 0.000 0.218 133 G HA3 -0.335 3.625 3.960 0.000 0.000 0.218 133 G C 1.084 175.990 174.900 0.009 0.000 1.164 133 G CA 1.426 46.517 45.100 -0.016 0.000 0.768 133 G HN 0.477 nan 8.290 nan 0.000 0.560 134 N N -0.040 118.604 118.700 -0.092 0.000 2.043 134 N HA -0.125 4.615 4.740 0.000 0.000 0.193 134 N C 2.070 177.633 175.510 0.089 0.000 1.037 134 N CA 1.072 54.126 53.050 0.006 0.000 0.851 134 N CB -0.227 38.229 38.487 -0.050 0.000 1.027 134 N HN 0.216 nan 8.380 nan 0.000 0.422 135 L N 0.547 121.727 121.223 -0.072 0.000 2.127 135 L HA -0.083 4.257 4.340 0.000 0.000 0.211 135 L C 1.649 178.528 176.870 0.014 0.000 1.089 135 L CA 1.389 56.138 54.840 -0.151 0.000 0.757 135 L CB -0.598 41.333 42.059 -0.214 0.000 0.899 135 L HN 0.091 nan 8.230 nan 0.000 0.434 136 F N -1.311 118.653 119.950 0.023 0.000 2.126 136 F HA -0.249 4.279 4.527 0.000 0.000 0.299 136 F C 2.315 178.175 175.800 0.100 0.000 1.096 136 F CA 1.916 59.946 58.000 0.050 0.000 1.255 136 F CB -0.557 38.455 39.000 0.018 0.000 0.997 136 F HN -0.086 nan 8.300 nan 0.000 0.479 137 V N -1.665 118.438 119.914 0.314 0.000 2.379 137 V HA -0.288 3.832 4.120 0.000 0.000 0.245 137 V C 1.955 178.212 176.094 0.271 0.000 1.044 137 V CA 1.446 63.894 62.300 0.246 0.000 1.036 137 V CB -0.984 30.955 31.823 0.194 0.000 0.664 137 V HN 0.220 nan 8.190 nan 0.000 0.453 138 Y N 0.584 120.949 120.300 0.109 0.000 2.081 138 Y HA -0.237 4.313 4.550 0.000 0.000 0.280 138 Y C 2.581 178.533 175.900 0.087 0.000 1.163 138 Y CA 1.819 60.005 58.100 0.144 0.000 1.135 138 Y CB -1.102 37.438 38.460 0.133 0.000 0.970 138 Y HN 0.024 nan 8.280 nan 0.000 0.498 139 V N -0.096 119.964 119.914 0.242 0.000 2.358 139 V HA -0.288 3.832 4.120 0.000 0.000 0.246 139 V C 2.400 178.602 176.094 0.180 0.000 1.047 139 V CA 2.056 64.455 62.300 0.166 0.000 1.035 139 V CB -0.648 31.186 31.823 0.018 0.000 0.658 139 V HN 0.246 nan 8.190 nan 0.000 0.452 140 R N 0.911 121.501 120.500 0.150 0.000 2.083 140 R HA -0.139 4.201 4.340 0.000 0.000 0.237 140 R C 1.349 177.670 176.300 0.035 0.000 1.137 140 R CA 1.347 57.517 56.100 0.116 0.000 0.951 140 R CB -0.353 30.030 30.300 0.139 0.000 0.851 140 R HN 0.652 nan 8.270 nan 0.000 0.434 144 H N 1.904 120.968 119.070 -0.009 0.000 2.652 144 H HA 0.389 4.946 4.556 0.000 0.000 0.298 144 H C 1.014 176.358 175.328 0.027 0.000 1.076 144 H CA 0.843 56.897 56.048 0.011 0.000 1.360 144 H CB 1.590 31.356 29.762 0.007 0.000 1.421 144 H HN 0.227 nan 8.280 nan 0.000 0.464 145 T N -0.877 113.745 114.554 0.114 0.000 2.985 145 T HA 0.029 4.379 4.350 0.000 0.000 0.254 145 T C 0.499 175.263 174.700 0.106 0.000 1.021 145 T CA -0.232 61.924 62.100 0.094 0.000 0.957 145 T CB 0.441 69.342 68.868 0.055 0.000 1.047 145 T HN 0.248 nan 8.240 nan 0.000 0.511 146 E N 2.163 122.428 120.200 0.109 0.000 2.136 146 E HA 0.448 4.798 4.350 0.000 0.000 0.246 146 E C -0.643 176.024 176.600 0.110 0.000 1.017 146 E CA -0.184 56.276 56.400 0.099 0.000 0.883 146 E CB 0.606 30.352 29.700 0.075 0.000 1.199 146 E HN 0.599 nan 8.360 nan 0.000 0.447 147 L N 2.934 124.248 121.223 0.151 0.000 2.344 147 L HA 0.469 4.809 4.340 0.000 0.000 0.272 147 L C -1.652 175.360 176.870 0.237 0.000 1.035 147 L CA -1.972 52.979 54.840 0.184 0.000 0.807 147 L CB 0.821 43.054 42.059 0.290 0.000 1.237 147 L HN 0.136 nan 8.230 nan 0.000 0.442 148 P HA 0.031 nan 4.420 nan 0.000 0.271 148 P C -0.593 176.940 177.300 0.389 0.000 1.233 148 P CA -0.340 62.909 63.100 0.248 0.000 0.789 148 P CB 0.516 32.315 31.700 0.165 0.000 0.951 149 F N 1.779 121.799 119.950 0.117 0.000 2.545 149 F HA -0.008 4.518 4.527 -0.000 0.000 0.348 149 F C 1.713 177.561 175.800 0.079 0.000 1.163 149 F CA -0.310 57.709 58.000 0.032 0.000 1.331 149 F CB 0.230 39.174 39.000 -0.093 0.000 1.138 149 F HN 0.397 nan 8.300 nan 0.000 0.602 150 Y N 0.687 120.594 120.300 -0.654 0.000 2.574 150 Y HA 0.092 4.642 4.550 0.000 0.000 0.294 150 Y C 0.476 176.268 175.900 -0.179 0.000 1.142 150 Y CA 0.451 58.354 58.100 -0.329 0.000 1.314 150 Y CB -0.595 37.493 38.460 -0.619 0.000 0.991 150 Y HN 0.577 nan 8.280 nan 0.000 0.555 151 Q N 1.138 120.576 119.800 -0.603 0.000 2.315 151 Q HA 0.271 4.611 4.340 0.000 0.000 0.273 151 Q C -1.401 174.491 176.000 -0.181 0.000 1.053 151 Q CA -0.724 54.803 55.803 -0.459 0.000 0.817 151 Q CB 2.026 30.367 28.738 -0.661 0.000 1.326 151 Q HN 0.438 nan 8.270 nan 0.000 0.423 152 Q N 2.036 121.753 119.800 -0.139 0.000 2.340 152 Q HA 0.278 4.618 4.340 0.000 0.000 0.249 152 Q C -0.329 175.639 176.000 -0.053 0.000 0.957 152 Q CA 0.126 55.897 55.803 -0.054 0.000 0.882 152 Q CB 1.473 30.178 28.738 -0.055 0.000 1.235 152 Q HN 0.370 nan 8.270 nan 0.000 0.439 153 R N 0.000 120.485 120.500 -0.025 0.000 2.786 153 R HA 0.000 4.340 4.340 0.000 0.000 0.208 153 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 153 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535