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 1v9t_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKGDPHVLLT TSAGNIELEL DKQKAPVSVQ NFVDYVNSGF YNNTTFHRVI DATA SEQUENCE PGFMIQGGGF TEQMQQKKPN PPIKNEADNG LRNTRGTIAM ARTADKDSAT DATA SEQUENCE SQFFINVADN AFLDHGQRDF GYAVFGKVVK GMDVADKISQ VPTHDVGPYQ DATA SEQUENCE NVPSKPVVIL SATVLP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.529 177.584 -0.091 0.000 1.274 1 A CA 0.000 51.976 52.037 -0.101 0.000 0.836 1 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 2 K N 0.565 120.931 120.400 -0.056 0.000 2.250 2 K HA 0.574 4.894 4.320 0.000 0.000 0.285 2 K C 0.667 177.259 176.600 -0.014 0.000 1.097 2 K CA 0.586 56.852 56.287 -0.035 0.000 0.913 2 K CB 0.009 32.500 32.500 -0.014 0.000 1.179 2 K HN 1.944 nan 8.250 nan 0.000 0.462 3 G N 0.010 108.803 108.800 -0.011 0.000 2.906 3 G HA2 0.328 4.288 3.960 0.000 0.000 0.200 3 G HA3 0.328 4.288 3.960 0.000 0.000 0.200 3 G C 0.516 175.438 174.900 0.037 0.000 1.101 3 G CA 1.216 46.322 45.100 0.010 0.000 0.760 3 G HN 0.659 nan 8.290 nan 0.000 0.694 4 D N -1.398 119.037 120.400 0.058 0.000 1.790 4 D HA 0.050 4.690 4.640 0.000 0.000 0.086 4 D C -2.412 173.987 176.300 0.165 0.000 1.464 4 D CA -0.069 53.989 54.000 0.096 0.000 0.623 4 D CB -0.650 40.190 40.800 0.067 0.000 3.228 4 D HN 0.198 nan 8.370 nan 0.000 0.192 5 P HA 0.381 nan 4.420 nan 0.000 0.275 5 P C -1.042 176.378 177.300 0.199 0.000 1.227 5 P CA 0.281 63.484 63.100 0.172 0.000 0.781 5 P CB 0.612 32.390 31.700 0.131 0.000 0.906 6 H N -0.137 118.963 119.070 0.049 0.000 2.472 6 H HA 0.576 5.132 4.556 0.000 0.000 0.338 6 H C -0.465 174.906 175.328 0.072 0.000 1.133 6 H CA -0.620 55.455 56.048 0.046 0.000 1.216 6 H CB 1.150 30.929 29.762 0.029 0.000 1.497 6 H HN 0.015 nan 8.280 nan 0.000 0.500 7 V N 3.751 123.755 119.914 0.151 0.000 2.588 7 V HA 0.189 4.309 4.120 0.000 0.000 0.304 7 V C -0.881 175.286 176.094 0.121 0.000 1.042 7 V CA -0.851 61.543 62.300 0.157 0.000 0.877 7 V CB 2.184 34.153 31.823 0.244 0.000 0.996 7 V HN 0.461 nan 8.190 nan 0.000 0.425 8 L N 6.405 127.696 121.223 0.113 0.000 2.265 8 L HA 0.585 4.925 4.340 0.000 0.000 0.289 8 L C -0.666 176.263 176.870 0.099 0.000 1.033 8 L CA 0.133 55.030 54.840 0.095 0.000 0.814 8 L CB 0.991 43.099 42.059 0.083 0.000 1.203 8 L HN 0.546 nan 8.230 nan 0.000 0.423 9 L N 5.308 126.594 121.223 0.105 0.000 2.255 9 L HA 0.400 4.740 4.340 0.000 0.000 0.289 9 L C 0.003 176.948 176.870 0.126 0.000 1.046 9 L CA -0.330 54.588 54.840 0.130 0.000 0.816 9 L CB 0.924 43.091 42.059 0.179 0.000 1.197 9 L HN 0.575 nan 8.230 nan 0.000 0.427 10 T N 1.501 116.123 114.554 0.114 0.000 2.738 10 T HA 0.338 4.688 4.350 0.000 0.000 0.298 10 T C 0.436 175.207 174.700 0.119 0.000 0.962 10 T CA -0.450 61.709 62.100 0.099 0.000 0.972 10 T CB 0.881 69.794 68.868 0.075 0.000 0.928 10 T HN 0.704 nan 8.240 nan 0.000 0.474 11 T N -0.510 114.121 114.554 0.128 0.000 2.952 11 T HA 0.379 4.730 4.350 0.000 0.000 0.286 11 T C 1.634 176.394 174.700 0.099 0.000 1.024 11 T CA -0.501 61.690 62.100 0.151 0.000 1.029 11 T CB 1.372 70.369 68.868 0.215 0.000 1.094 11 T HN 0.334 nan 8.240 nan 0.000 0.515 12 S N 0.271 116.029 115.700 0.097 0.000 2.500 12 S HA 0.036 4.506 4.470 0.000 0.000 0.239 12 S C 1.781 176.409 174.600 0.047 0.000 0.989 12 S CA 0.401 58.640 58.200 0.065 0.000 0.951 12 S CB -0.680 62.559 63.200 0.064 0.000 0.759 12 S HN 1.063 nan 8.310 nan 0.000 0.523 13 A N 0.459 123.306 122.820 0.046 0.000 2.390 13 A HA 0.695 5.015 4.320 0.000 0.000 0.232 13 A C 1.039 178.629 177.584 0.010 0.000 1.233 13 A CA 0.208 52.254 52.037 0.016 0.000 0.907 13 A CB 0.019 19.013 19.000 -0.009 0.000 0.967 13 A HN 1.266 nan 8.150 nan 0.000 0.512 14 G N -0.559 108.257 108.800 0.027 0.000 2.359 14 G HA2 0.163 4.123 3.960 0.000 0.000 0.303 14 G HA3 0.163 4.123 3.960 0.000 0.000 0.303 14 G C -1.899 173.024 174.900 0.037 0.000 1.293 14 G CA -0.893 44.221 45.100 0.023 0.000 0.964 14 G HN 0.158 nan 8.290 nan 0.000 0.531 15 N N -0.405 118.315 118.700 0.033 0.000 2.443 15 N HA 0.721 5.462 4.740 0.000 0.000 0.295 15 N C -0.499 175.034 175.510 0.037 0.000 1.076 15 N CA -0.266 52.811 53.050 0.046 0.000 0.919 15 N CB 1.718 40.230 38.487 0.042 0.000 1.176 15 N HN 0.548 nan 8.380 nan 0.000 0.487 16 I N 0.457 121.059 120.570 0.054 0.000 2.447 16 I HA 0.226 4.396 4.170 0.000 0.000 0.287 16 I C 0.052 176.194 176.117 0.042 0.000 1.023 16 I CA -0.604 60.719 61.300 0.038 0.000 1.083 16 I CB 2.141 40.170 38.000 0.047 0.000 1.245 16 I HN 0.342 nan 8.210 nan 0.000 0.434 17 E N 7.098 127.313 120.200 0.025 0.000 2.175 17 E HA 0.608 4.958 4.350 0.000 0.000 0.278 17 E C -1.502 175.079 176.600 -0.032 0.000 0.969 17 E CA -0.605 55.812 56.400 0.029 0.000 0.796 17 E CB 1.354 31.093 29.700 0.065 0.000 1.104 17 E HN 0.493 nan 8.360 nan 0.000 0.395 18 L N 3.342 124.527 121.223 -0.063 0.000 2.331 18 L HA 0.490 4.830 4.340 0.000 0.000 0.275 18 L C -0.103 176.579 176.870 -0.313 0.000 1.022 18 L CA -0.721 54.015 54.840 -0.173 0.000 0.812 18 L CB 1.745 43.699 42.059 -0.176 0.000 1.257 18 L HN 0.589 nan 8.230 nan 0.000 0.435 19 E N 2.955 122.915 120.200 -0.399 0.000 2.165 19 E HA 0.518 4.868 4.350 0.000 0.000 0.266 19 E C -1.521 174.905 176.600 -0.290 0.000 0.889 19 E CA -0.607 55.473 56.400 -0.533 0.000 0.756 19 E CB 1.412 30.772 29.700 -0.567 0.000 1.131 19 E HN 0.475 nan 8.360 nan 0.000 0.411 20 L N 3.165 124.281 121.223 -0.177 0.000 2.322 20 L HA 0.366 4.706 4.340 0.000 0.000 0.279 20 L C 0.079 176.934 176.870 -0.025 0.000 1.036 20 L CA -0.852 53.942 54.840 -0.077 0.000 0.807 20 L CB 1.277 43.364 42.059 0.047 0.000 1.226 20 L HN 0.537 nan 8.230 nan 0.000 0.433 21 D N 2.422 122.820 120.400 -0.003 0.000 2.500 21 D HA 0.052 4.693 4.640 0.000 0.000 0.219 21 D C 0.740 177.063 176.300 0.038 0.000 1.137 21 D CA 0.028 54.032 54.000 0.007 0.000 0.946 21 D CB 0.950 41.744 40.800 -0.010 0.000 1.022 21 D HN 0.466 nan 8.370 nan 0.000 0.518 22 K N 2.018 122.440 120.400 0.037 0.000 2.217 22 K HA -0.149 4.171 4.320 0.000 0.000 0.202 22 K C 1.441 178.057 176.600 0.026 0.000 1.051 22 K CA 0.862 57.172 56.287 0.038 0.000 0.952 22 K CB 0.448 32.971 32.500 0.039 0.000 0.736 22 K HN 0.164 nan 8.250 nan 0.000 0.453 23 Q N 0.742 120.554 119.800 0.021 0.000 2.046 23 Q HA -0.049 4.291 4.340 0.000 0.000 0.200 23 Q C 1.511 177.519 176.000 0.013 0.000 0.975 23 Q CA 1.524 57.335 55.803 0.014 0.000 0.836 23 Q CB 0.268 29.012 28.738 0.011 0.000 0.896 23 Q HN 0.083 nan 8.270 nan 0.000 0.428 24 K N -1.285 119.124 120.400 0.014 0.000 2.314 24 K HA 0.269 4.589 4.320 0.000 0.000 0.198 24 K C 0.054 176.668 176.600 0.023 0.000 1.045 24 K CA 0.766 57.061 56.287 0.013 0.000 0.988 24 K CB 0.858 33.362 32.500 0.007 0.000 0.783 24 K HN 0.030 nan 8.250 nan 0.000 0.484 25 A N 2.275 125.117 122.820 0.036 0.000 3.308 25 A HA 0.259 4.579 4.320 0.000 0.000 0.275 25 A C -2.046 175.553 177.584 0.025 0.000 0.950 25 A CA -0.908 51.156 52.037 0.045 0.000 0.987 25 A CB 0.563 19.626 19.000 0.105 0.000 1.146 25 A HN -0.123 nan 8.150 nan 0.000 0.488 26 P HA -0.145 nan 4.420 nan 0.000 0.215 26 P C 1.580 178.873 177.300 -0.012 0.000 1.153 26 P CA 1.418 64.522 63.100 0.006 0.000 0.853 26 P CB 0.122 31.823 31.700 0.003 0.000 0.788 27 V N 0.489 120.391 119.914 -0.021 0.000 2.358 27 V HA -0.169 3.951 4.120 0.000 0.000 0.246 27 V C 2.716 178.769 176.094 -0.070 0.000 1.047 27 V CA 2.328 64.605 62.300 -0.038 0.000 1.035 27 V CB -1.534 30.270 31.823 -0.032 0.000 0.658 27 V HN 0.155 nan 8.190 nan 0.000 0.452 28 S N -0.037 115.602 115.700 -0.102 0.000 2.383 28 S HA -0.136 4.335 4.470 0.000 0.000 0.227 28 S C 2.029 176.449 174.600 -0.300 0.000 1.026 28 S CA 1.357 59.402 58.200 -0.258 0.000 0.981 28 S CB -0.165 62.828 63.200 -0.346 0.000 0.818 28 S HN 0.378 nan 8.310 nan 0.000 0.472 29 V N 1.818 121.660 119.914 -0.120 0.000 2.307 29 V HA -0.187 3.933 4.120 0.000 0.000 0.245 29 V C 2.639 178.766 176.094 0.056 0.000 1.045 29 V CA 1.925 64.235 62.300 0.016 0.000 1.024 29 V CB -0.740 31.130 31.823 0.078 0.000 0.651 29 V HN 0.361 nan 8.190 nan 0.000 0.449 30 Q N 1.096 120.900 119.800 0.007 0.000 2.061 30 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 30 Q C 1.973 177.952 176.000 -0.034 0.000 0.984 30 Q CA 2.502 58.300 55.803 -0.008 0.000 0.846 30 Q CB -0.714 28.004 28.738 -0.032 0.000 0.902 30 Q HN 0.706 nan 8.270 nan 0.000 0.421 31 N N -0.909 117.759 118.700 -0.054 0.000 2.061 31 N HA -0.205 4.535 4.740 0.000 0.000 0.193 31 N C 1.491 177.017 175.510 0.027 0.000 1.030 31 N CA 1.814 54.813 53.050 -0.084 0.000 0.856 31 N CB -0.562 37.899 38.487 -0.042 0.000 1.023 31 N HN 0.378 nan 8.380 nan 0.000 0.424 32 F N 0.143 120.075 119.950 -0.030 0.000 2.102 32 F HA -0.099 4.428 4.527 0.000 0.000 0.298 32 F C 2.107 178.004 175.800 0.161 0.000 1.105 32 F CA 1.088 59.170 58.000 0.137 0.000 1.239 32 F CB -0.253 38.764 39.000 0.028 0.000 0.991 32 F HN -0.076 nan 8.300 nan 0.000 0.474 33 V N 0.275 120.297 119.914 0.180 0.000 2.407 33 V HA -0.287 3.833 4.120 0.000 0.000 0.248 33 V C 1.859 177.926 176.094 -0.045 0.000 1.055 33 V CA 2.072 64.415 62.300 0.071 0.000 1.049 33 V CB -0.695 31.189 31.823 0.101 0.000 0.662 33 V HN 0.297 nan 8.190 nan 0.000 0.455 34 D N -0.877 119.456 120.400 -0.110 0.000 2.117 34 D HA -0.169 4.471 4.640 0.000 0.000 0.197 34 D C 2.036 178.174 176.300 -0.270 0.000 0.987 34 D CA 1.400 55.274 54.000 -0.209 0.000 0.829 34 D CB -0.266 40.349 40.800 -0.308 0.000 0.961 34 D HN 0.491 nan 8.370 nan 0.000 0.460 35 Y N 0.547 120.665 120.300 -0.303 0.000 2.200 35 Y HA -0.129 4.421 4.550 0.000 0.000 0.290 35 Y C 2.463 178.130 175.900 -0.388 0.000 1.137 35 Y CA 0.609 58.407 58.100 -0.503 0.000 1.163 35 Y CB -0.873 37.045 38.460 -0.904 0.000 0.988 35 Y HN -0.117 nan 8.280 nan 0.000 0.518 36 V N 0.406 120.238 119.914 -0.136 0.000 2.358 36 V HA -0.239 3.881 4.120 0.000 0.000 0.246 36 V C 1.883 177.974 176.094 -0.005 0.000 1.047 36 V CA 2.396 64.678 62.300 -0.030 0.000 1.035 36 V CB -0.431 31.365 31.823 -0.046 0.000 0.658 36 V HN 0.379 nan 8.190 nan 0.000 0.452 37 N N 1.186 119.870 118.700 -0.025 0.000 2.309 37 N HA -0.099 4.641 4.740 0.000 0.000 0.182 37 N C 1.948 177.450 175.510 -0.014 0.000 1.018 37 N CA 1.740 54.782 53.050 -0.013 0.000 0.876 37 N CB -0.307 38.166 38.487 -0.023 0.000 0.972 37 N HN 0.798 nan 8.380 nan 0.000 0.434 38 S N -1.159 114.527 115.700 -0.023 0.000 2.562 38 S HA 0.196 4.666 4.470 0.000 0.000 0.221 38 S C 1.411 176.028 174.600 0.030 0.000 0.975 38 S CA 0.652 58.849 58.200 -0.004 0.000 0.918 38 S CB 0.150 63.339 63.200 -0.017 0.000 0.772 38 S HN 0.382 nan 8.310 nan 0.000 0.531 39 G N 0.628 109.449 108.800 0.036 0.000 2.157 39 G HA2 -0.333 3.627 3.960 0.000 0.000 0.248 39 G HA3 -0.333 3.627 3.960 0.000 0.000 0.248 39 G C 0.302 175.228 174.900 0.043 0.000 0.979 39 G CA 0.231 45.354 45.100 0.038 0.000 0.650 39 G HN 0.564 nan 8.290 nan 0.000 0.529 40 F N 0.594 120.475 119.950 -0.116 0.000 2.126 40 F HA -0.017 4.510 4.527 0.000 0.000 0.299 40 F C 2.322 178.023 175.800 -0.165 0.000 1.096 40 F CA 2.314 60.210 58.000 -0.174 0.000 1.255 40 F CB -0.069 38.793 39.000 -0.229 0.000 0.997 40 F HN 0.228 nan 8.300 nan 0.000 0.479 41 Y N 0.104 120.491 120.300 0.144 0.000 2.516 41 Y HA 0.022 4.572 4.550 0.000 0.000 0.291 41 Y C 0.643 176.518 175.900 -0.041 0.000 1.131 41 Y CA -0.065 58.061 58.100 0.042 0.000 1.281 41 Y CB -1.395 37.117 38.460 0.088 0.000 1.013 41 Y HN -0.095 nan 8.280 nan 0.000 0.554 42 N N 2.184 120.936 118.700 0.087 0.000 2.440 42 N HA -0.068 4.672 4.740 0.000 0.000 0.265 42 N C 0.313 175.814 175.510 -0.016 0.000 1.239 42 N CA 0.559 53.633 53.050 0.040 0.000 0.909 42 N CB -0.175 38.325 38.487 0.022 0.000 1.066 42 N HN 0.208 nan 8.380 nan 0.000 0.474 43 N N -1.704 116.999 118.700 0.004 0.000 2.878 43 N HA -0.171 4.569 4.740 0.000 0.000 0.247 43 N C -0.252 175.235 175.510 -0.038 0.000 1.021 43 N CA 1.245 54.285 53.050 -0.015 0.000 0.873 43 N CB -1.583 36.883 38.487 -0.034 0.000 1.128 43 N HN 0.735 nan 8.380 nan 0.000 0.571 44 T N -1.956 112.576 114.554 -0.037 0.000 2.824 44 T HA 0.635 4.985 4.350 0.000 0.000 0.277 44 T C 0.894 175.578 174.700 -0.026 0.000 0.975 44 T CA 0.194 62.268 62.100 -0.043 0.000 0.966 44 T CB 2.136 70.988 68.868 -0.027 0.000 1.054 44 T HN 0.255 nan 8.240 nan 0.000 0.533 45 T N -1.985 112.551 114.554 -0.030 0.000 2.888 45 T HA 0.636 4.987 4.350 0.000 0.000 0.288 45 T C -0.898 173.717 174.700 -0.142 0.000 1.063 45 T CA -0.978 61.117 62.100 -0.009 0.000 1.010 45 T CB 0.906 69.818 68.868 0.073 0.000 1.214 45 T HN 0.444 nan 8.240 nan 0.000 0.533 46 F N 2.084 122.056 119.950 0.037 0.000 2.377 46 F HA 0.296 4.823 4.527 0.000 0.000 0.360 46 F C 1.520 177.283 175.800 -0.062 0.000 1.147 46 F CA -0.601 57.377 58.000 -0.037 0.000 1.170 46 F CB 0.219 39.190 39.000 -0.048 0.000 1.339 46 F HN 0.874 nan 8.300 nan 0.000 0.552 47 H N 0.320 119.374 119.070 -0.027 0.000 2.553 47 H HA 0.252 4.808 4.556 0.000 0.000 0.265 47 H C 0.570 175.818 175.328 -0.133 0.000 0.964 47 H CA -0.291 55.671 56.048 -0.143 0.000 1.156 47 H CB 0.365 29.903 29.762 -0.374 0.000 1.411 47 H HN 0.442 nan 8.280 nan 0.000 0.558 48 R N 1.332 121.539 120.500 -0.489 0.000 2.531 48 R HA 0.420 4.760 4.340 0.000 0.000 0.293 48 R C -1.966 174.210 176.300 -0.206 0.000 1.124 48 R CA -0.777 55.118 56.100 -0.341 0.000 0.945 48 R CB 1.618 31.642 30.300 -0.460 0.000 1.195 48 R HN 0.199 nan 8.270 nan 0.000 0.433 49 V N 2.482 122.328 119.914 -0.113 0.000 2.577 49 V HA 0.692 4.813 4.120 0.000 0.000 0.303 49 V C -0.605 175.458 176.094 -0.052 0.000 1.042 49 V CA -0.705 61.543 62.300 -0.087 0.000 0.872 49 V CB 1.709 33.495 31.823 -0.062 0.000 0.998 49 V HN 0.743 nan 8.190 nan 0.000 0.423 50 I N 6.297 126.839 120.570 -0.047 0.000 2.476 50 I HA 0.444 4.614 4.170 0.000 0.000 0.281 50 I C -2.498 173.661 176.117 0.070 0.000 1.040 50 I CA -2.054 59.269 61.300 0.038 0.000 1.094 50 I CB 2.704 40.784 38.000 0.132 0.000 1.219 50 I HN 0.445 nan 8.210 nan 0.000 0.450 51 P HA 0.040 nan 4.420 nan 0.000 0.265 51 P C 0.907 178.262 177.300 0.091 0.000 1.193 51 P CA 0.756 63.886 63.100 0.050 0.000 0.765 51 P CB 0.762 32.479 31.700 0.028 0.000 0.823 52 G N 1.632 110.488 108.800 0.092 0.000 2.162 52 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 52 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 52 G C 0.039 175.070 174.900 0.218 0.000 0.976 52 G CA 0.240 45.407 45.100 0.112 0.000 0.655 52 G HN 0.528 nan 8.290 nan 0.000 0.533 53 F N 0.028 119.990 119.950 0.022 0.000 1.941 53 F HA 0.726 5.253 4.527 -0.000 0.000 0.230 53 F C 0.403 176.213 175.800 0.018 0.000 1.181 53 F CA 1.446 59.468 58.000 0.037 0.000 1.294 53 F CB 0.179 39.196 39.000 0.028 0.000 1.748 53 F HN 0.538 nan 8.300 nan 0.000 0.419 54 M N 1.225 120.707 119.600 -0.196 0.000 2.895 54 M HA 0.467 4.947 4.480 0.000 0.000 0.271 54 M C -1.877 174.284 176.300 -0.231 0.000 1.174 54 M CA -0.823 54.306 55.300 -0.284 0.000 0.816 54 M CB 2.205 34.474 32.600 -0.552 0.000 1.647 54 M HN 0.196 nan 8.290 nan 0.000 0.506 55 I N -0.992 119.513 120.570 -0.109 0.000 2.498 55 I HA 0.805 4.975 4.170 0.000 0.000 0.290 55 I C -1.411 174.757 176.117 0.086 0.000 1.032 55 I CA -0.564 60.697 61.300 -0.065 0.000 1.073 55 I CB 2.072 39.983 38.000 -0.147 0.000 1.251 55 I HN 0.961 nan 8.210 nan 0.000 0.426 56 Q N 4.154 123.963 119.800 0.015 0.000 2.353 56 Q HA 0.808 5.148 4.340 0.000 0.000 0.268 56 Q C -0.955 174.913 176.000 -0.220 0.000 1.045 56 Q CA -0.653 55.098 55.803 -0.086 0.000 0.811 56 Q CB 2.528 31.130 28.738 -0.227 0.000 1.305 56 Q HN 1.091 nan 8.270 nan 0.000 0.447 57 G N -0.210 108.255 108.800 -0.558 0.000 2.706 57 G HA2 0.562 4.522 3.960 0.000 0.000 0.307 57 G HA3 0.562 4.522 3.960 0.000 0.000 0.307 57 G C -0.038 174.383 174.900 -0.799 0.000 1.307 57 G CA -0.195 44.488 45.100 -0.696 0.000 0.790 57 G HN 1.185 nan 8.290 nan 0.000 0.503 58 G N -2.061 106.471 108.800 -0.447 0.000 2.132 58 G HA2 0.260 4.220 3.960 0.000 0.000 0.228 58 G HA3 0.260 4.220 3.960 0.000 0.000 0.228 58 G C 0.917 175.945 174.900 0.213 0.000 1.000 58 G CA 1.260 46.372 45.100 0.020 0.000 0.693 58 G HN 2.008 nan 8.290 nan 0.000 0.515 59 G N -1.353 107.474 108.800 0.045 0.000 2.535 59 G HA2 0.528 4.488 3.960 0.000 0.000 0.191 59 G HA3 0.528 4.488 3.960 0.000 0.000 0.191 59 G C 0.124 174.728 174.900 -0.494 0.000 1.242 59 G CA -0.019 44.980 45.100 -0.168 0.000 0.797 59 G HN 0.437 nan 8.290 nan 0.000 0.863 60 F N 1.562 121.356 119.950 -0.260 0.000 2.561 60 F HA 0.558 5.085 4.527 0.000 0.000 0.321 60 F C 0.836 176.529 175.800 -0.178 0.000 1.065 60 F CA -0.874 56.969 58.000 -0.262 0.000 0.934 60 F CB 2.028 40.794 39.000 -0.390 0.000 1.215 60 F HN 0.019 nan 8.300 nan 0.000 0.471 61 T N -2.583 111.990 114.554 0.032 0.000 2.770 61 T HA 0.227 4.577 4.350 0.000 0.000 0.281 61 T C 0.925 175.647 174.700 0.036 0.000 0.981 61 T CA -0.504 61.596 62.100 0.001 0.000 0.955 61 T CB 0.891 69.743 68.868 -0.027 0.000 1.060 61 T HN 0.716 nan 8.240 nan 0.000 0.531 62 E N 0.152 120.366 120.200 0.024 0.000 2.118 62 E HA -0.180 4.170 4.350 0.000 0.000 0.195 62 E C 1.987 178.609 176.600 0.035 0.000 0.992 62 E CA 1.326 57.746 56.400 0.033 0.000 0.804 62 E CB -0.108 29.610 29.700 0.029 0.000 0.741 62 E HN 0.647 nan 8.360 nan 0.000 0.458 63 Q N -0.304 119.515 119.800 0.032 0.000 2.329 63 Q HA 0.066 4.406 4.340 0.000 0.000 0.208 63 Q C -0.073 175.955 176.000 0.047 0.000 0.934 63 Q CA -0.161 55.664 55.803 0.037 0.000 0.951 63 Q CB 0.385 29.140 28.738 0.029 0.000 1.017 63 Q HN 0.201 nan 8.270 nan 0.000 0.490 64 M N 0.416 120.045 119.600 0.048 0.000 2.503 64 M HA -0.239 4.241 4.480 0.000 0.000 0.199 64 M C -0.920 175.496 176.300 0.193 0.000 0.466 64 M CA 1.183 56.521 55.300 0.064 0.000 0.510 64 M CB -2.304 30.268 32.600 -0.047 0.000 1.858 64 M HN 0.358 nan 8.290 nan 0.000 0.799 65 Q N 0.057 119.934 119.800 0.127 0.000 2.288 65 Q HA 0.449 4.789 4.340 0.000 0.000 0.254 65 Q C 0.352 176.339 176.000 -0.022 0.000 0.932 65 Q CA -0.191 55.656 55.803 0.074 0.000 0.902 65 Q CB 1.112 29.855 28.738 0.009 0.000 1.203 65 Q HN 0.388 nan 8.270 nan 0.000 0.415 66 Q N 2.202 121.906 119.800 -0.159 0.000 2.274 66 Q HA 0.180 4.520 4.340 0.000 0.000 0.256 66 Q C -1.038 174.771 176.000 -0.319 0.000 0.927 66 Q CA -0.401 55.073 55.803 -0.548 0.000 0.939 66 Q CB 0.819 29.162 28.738 -0.658 0.000 1.201 66 Q HN 0.360 nan 8.270 nan 0.000 0.426 67 K N 2.072 122.272 120.400 -0.333 0.000 2.237 67 K HA 0.266 4.586 4.320 0.000 0.000 0.270 67 K C -0.243 176.340 176.600 -0.028 0.000 1.015 67 K CA -0.143 56.027 56.287 -0.195 0.000 0.949 67 K CB 0.614 32.873 32.500 -0.402 0.000 0.976 67 K HN 0.539 nan 8.250 nan 0.000 0.472 68 K N 4.160 124.587 120.400 0.046 0.000 2.310 68 K HA 0.186 4.506 4.320 0.000 0.000 0.290 68 K C -2.250 174.471 176.600 0.201 0.000 1.077 68 K CA -1.418 54.918 56.287 0.082 0.000 0.922 68 K CB -0.492 32.037 32.500 0.048 0.000 1.057 68 K HN 0.444 nan 8.250 nan 0.000 0.479 69 P HA 0.342 nan 4.420 nan 0.000 0.284 69 P C -0.796 176.534 177.300 0.049 0.000 1.292 69 P CA -0.798 62.333 63.100 0.052 0.000 0.800 69 P CB 0.666 32.347 31.700 -0.031 0.000 1.188 70 N N -0.357 118.370 118.700 0.046 0.000 2.327 70 N HA 0.302 5.042 4.740 0.000 0.000 0.257 70 N C -2.144 173.358 175.510 -0.014 0.000 1.281 70 N CA -1.323 51.698 53.050 -0.048 0.000 0.942 70 N CB -1.390 36.963 38.487 -0.223 0.000 1.199 70 N HN 0.306 nan 8.380 nan 0.000 0.532 71 P HA 0.163 nan 4.420 nan 0.000 0.269 71 P C -2.276 175.018 177.300 -0.011 0.000 1.215 71 P CA -0.607 62.480 63.100 -0.022 0.000 0.780 71 P CB -0.300 31.380 31.700 -0.034 0.000 0.898 72 P HA 0.137 nan 4.420 nan 0.000 0.270 72 P C -0.384 176.914 177.300 -0.003 0.000 1.223 72 P CA 0.121 63.229 63.100 0.014 0.000 0.785 72 P CB 0.466 32.175 31.700 0.016 0.000 0.923 73 I N -2.005 118.567 120.570 0.003 0.000 2.910 73 I HA 0.601 4.771 4.170 0.000 0.000 0.310 73 I C -0.004 176.102 176.117 -0.018 0.000 1.043 73 I CA -1.863 59.429 61.300 -0.014 0.000 1.053 73 I CB 1.661 39.651 38.000 -0.017 0.000 1.242 73 I HN 0.092 nan 8.210 nan 0.000 0.452 74 K N 2.121 122.504 120.400 -0.028 0.000 2.382 74 K HA 0.163 4.483 4.320 0.000 0.000 0.275 74 K C -0.246 176.344 176.600 -0.017 0.000 1.009 74 K CA -0.126 56.137 56.287 -0.039 0.000 0.970 74 K CB 0.285 32.761 32.500 -0.039 0.000 0.934 74 K HN 0.608 nan 8.250 nan 0.000 0.479 75 N N 2.280 120.960 118.700 -0.034 0.000 2.475 75 N HA -0.030 4.710 4.740 0.000 0.000 0.267 75 N C -0.651 174.953 175.510 0.156 0.000 1.169 75 N CA 0.097 53.182 53.050 0.057 0.000 0.947 75 N CB 0.623 39.119 38.487 0.015 0.000 1.061 75 N HN 0.730 nan 8.380 nan 0.000 0.466 76 E N 2.067 122.355 120.200 0.146 0.000 2.496 76 E HA 0.154 4.504 4.350 0.000 0.000 0.200 76 E C 0.816 177.462 176.600 0.077 0.000 1.016 76 E CA -0.302 56.163 56.400 0.108 0.000 0.962 76 E CB 0.339 30.073 29.700 0.056 0.000 1.071 76 E HN 0.647 nan 8.360 nan 0.000 0.457 77 A N 2.054 124.952 122.820 0.129 0.000 2.125 77 A HA -0.161 4.159 4.320 0.000 0.000 0.219 77 A C 1.435 178.804 177.584 -0.357 0.000 1.156 77 A CA 1.229 53.248 52.037 -0.030 0.000 0.671 77 A CB -0.237 18.797 19.000 0.056 0.000 0.794 77 A HN 0.238 nan 8.150 nan 0.000 0.459 78 D N 0.022 120.094 120.400 -0.546 0.000 2.519 78 D HA -0.033 4.607 4.640 0.000 0.000 0.238 78 D C 0.355 176.504 176.300 -0.251 0.000 1.192 78 D CA 0.192 53.766 54.000 -0.709 0.000 0.835 78 D CB -0.797 39.533 40.800 -0.783 0.000 0.975 78 D HN 0.504 nan 8.370 nan 0.000 0.490 79 N N -0.329 118.286 118.700 -0.142 0.000 2.280 79 N HA 0.100 4.840 4.740 0.000 0.000 0.192 79 N C 1.543 177.026 175.510 -0.045 0.000 1.109 79 N CA 0.383 53.396 53.050 -0.061 0.000 0.855 79 N CB 0.194 38.669 38.487 -0.022 0.000 0.974 79 N HN 0.259 nan 8.380 nan 0.000 0.482 80 G N -0.009 108.759 108.800 -0.054 0.000 2.225 80 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 80 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 80 G C -0.250 174.641 174.900 -0.015 0.000 0.988 80 G CA 0.242 45.327 45.100 -0.025 0.000 0.625 80 G HN 0.322 nan 8.290 nan 0.000 0.527 81 L N 0.939 122.152 121.223 -0.017 0.000 2.397 81 L HA 0.531 4.871 4.340 0.000 0.000 0.271 81 L C 1.136 178.001 176.870 -0.008 0.000 1.148 81 L CA -0.412 54.418 54.840 -0.017 0.000 0.825 81 L CB 0.717 42.764 42.059 -0.022 0.000 1.117 81 L HN 0.160 nan 8.230 nan 0.000 0.456 82 R N 1.796 122.287 120.500 -0.014 0.000 2.732 82 R HA 0.285 4.625 4.340 0.000 0.000 0.278 82 R C -0.285 176.004 176.300 -0.018 0.000 0.976 82 R CA -0.871 55.226 56.100 -0.005 0.000 0.963 82 R CB 1.156 31.453 30.300 -0.005 0.000 1.150 82 R HN 0.518 nan 8.270 nan 0.000 0.478 83 N N 2.239 120.936 118.700 -0.006 0.000 3.254 83 N HA 0.005 4.745 4.740 0.000 0.000 0.308 83 N C -0.426 175.070 175.510 -0.023 0.000 1.281 83 N CA 0.230 53.273 53.050 -0.011 0.000 1.212 83 N CB 0.488 38.992 38.487 0.028 0.000 1.478 83 N HN 0.554 nan 8.380 nan 0.000 0.548 84 T N -2.039 112.497 114.554 -0.030 0.000 2.847 84 T HA 0.226 4.576 4.350 0.000 0.000 0.279 84 T C 0.671 175.357 174.700 -0.022 0.000 0.984 84 T CA -0.949 61.137 62.100 -0.022 0.000 0.988 84 T CB 1.763 70.617 68.868 -0.024 0.000 1.040 84 T HN 0.316 nan 8.240 nan 0.000 0.528 85 R N 0.042 120.537 120.500 -0.009 0.000 2.537 85 R HA 0.327 4.667 4.340 0.000 0.000 0.281 85 R C 1.288 177.568 176.300 -0.034 0.000 0.988 85 R CA 1.244 57.338 56.100 -0.009 0.000 1.077 85 R CB -0.845 29.456 30.300 0.000 0.000 0.932 85 R HN 1.249 nan 8.270 nan 0.000 0.409 86 G N 2.480 111.253 108.800 -0.046 0.000 2.176 86 G HA2 -0.284 3.676 3.960 0.000 0.000 0.232 86 G HA3 -0.284 3.676 3.960 0.000 0.000 0.232 86 G C 0.025 174.855 174.900 -0.116 0.000 0.986 86 G CA 0.260 45.317 45.100 -0.071 0.000 0.643 86 G HN 0.914 nan 8.290 nan 0.000 0.522 87 T N -1.198 113.278 114.554 -0.130 0.000 2.928 87 T HA 0.737 5.087 4.350 0.000 0.000 0.284 87 T C 0.192 174.715 174.700 -0.295 0.000 1.008 87 T CA -0.523 61.452 62.100 -0.210 0.000 1.057 87 T CB 2.811 71.569 68.868 -0.182 0.000 1.018 87 T HN 0.869 nan 8.240 nan 0.000 0.493 88 I N 1.325 121.609 120.570 -0.477 0.000 2.441 88 I HA 0.695 4.865 4.170 0.000 0.000 0.295 88 I C -0.434 175.178 176.117 -0.841 0.000 0.994 88 I CA -0.799 60.109 61.300 -0.654 0.000 1.144 88 I CB 1.147 38.651 38.000 -0.827 0.000 1.314 88 I HN 1.054 nan 8.210 nan 0.000 0.445 89 A N 7.587 129.966 122.820 -0.736 0.000 2.532 89 A HA 0.763 5.083 4.320 0.000 0.000 0.290 89 A C -1.123 176.384 177.584 -0.129 0.000 1.143 89 A CA -0.816 50.950 52.037 -0.451 0.000 0.728 89 A CB 1.796 20.402 19.000 -0.656 0.000 1.317 89 A HN 0.589 nan 8.150 nan 0.000 0.414 90 M N 1.563 121.311 119.600 0.246 0.000 2.144 90 M HA 0.484 4.964 4.480 0.000 0.000 0.356 90 M C 0.584 177.207 176.300 0.538 0.000 1.217 90 M CA -0.467 55.054 55.300 0.368 0.000 1.087 90 M CB 0.457 33.212 32.600 0.258 0.000 1.609 90 M HN 0.877 nan 8.290 nan 0.000 0.467 91 A N 5.449 128.614 122.820 0.576 0.000 2.332 91 A HA 0.738 5.058 4.320 0.000 0.000 0.258 91 A C 0.365 178.211 177.584 0.436 0.000 1.087 91 A CA -0.255 52.137 52.037 0.591 0.000 0.802 91 A CB 0.622 19.879 19.000 0.429 0.000 1.042 91 A HN 0.964 nan 8.150 nan 0.000 0.489 92 R N -0.856 119.901 120.500 0.429 0.000 2.756 92 R HA 0.649 4.989 4.340 0.000 0.000 0.273 92 R C -0.347 176.103 176.300 0.250 0.000 1.030 92 R CA -0.179 56.087 56.100 0.277 0.000 0.887 92 R CB 0.327 30.745 30.300 0.197 0.000 1.274 92 R HN 0.670 nan 8.270 nan 0.000 0.461 93 T N -2.280 112.373 114.554 0.165 0.000 2.906 93 T HA 0.531 4.882 4.350 0.000 0.000 0.283 93 T C 1.515 176.277 174.700 0.104 0.000 1.098 93 T CA -0.247 61.938 62.100 0.141 0.000 0.960 93 T CB 0.469 69.403 68.868 0.110 0.000 1.776 93 T HN 0.678 nan 8.240 nan 0.000 0.594 94 A N 0.336 123.205 122.820 0.082 0.000 1.908 94 A HA 0.041 4.361 4.320 0.000 0.000 0.218 94 A C 1.056 178.658 177.584 0.029 0.000 1.181 94 A CA 1.579 53.653 52.037 0.061 0.000 0.627 94 A CB -1.322 17.709 19.000 0.053 0.000 0.818 94 A HN 0.906 nan 8.150 nan 0.000 0.445 95 D N -1.059 119.352 120.400 0.017 0.000 2.345 95 D HA 0.236 4.876 4.640 0.000 0.000 0.247 95 D C 1.354 177.631 176.300 -0.038 0.000 1.108 95 D CA 0.247 54.238 54.000 -0.014 0.000 0.894 95 D CB 0.829 41.619 40.800 -0.016 0.000 1.203 95 D HN 0.395 nan 8.370 nan 0.000 0.430 96 K N 1.542 121.886 120.400 -0.093 0.000 2.211 96 K HA -0.085 4.235 4.320 0.000 0.000 0.203 96 K C -0.086 176.438 176.600 -0.127 0.000 1.050 96 K CA 0.893 57.094 56.287 -0.144 0.000 0.945 96 K CB 0.209 32.503 32.500 -0.344 0.000 0.732 96 K HN 0.284 nan 8.250 nan 0.000 0.451 97 D N 1.480 121.812 120.400 -0.113 0.000 2.894 97 D HA 0.042 4.682 4.640 0.000 0.000 0.248 97 D C 0.127 176.411 176.300 -0.026 0.000 1.291 97 D CA 0.115 54.069 54.000 -0.077 0.000 0.840 97 D CB 1.004 41.747 40.800 -0.095 0.000 1.044 97 D HN 0.374 nan 8.370 nan 0.000 0.484 98 S N -1.538 114.164 115.700 0.003 0.000 2.559 98 S HA 0.343 4.813 4.470 0.000 0.000 0.226 98 S C 1.031 175.669 174.600 0.064 0.000 1.000 98 S CA -0.568 57.651 58.200 0.032 0.000 0.948 98 S CB 0.530 63.755 63.200 0.042 0.000 0.870 98 S HN 0.180 nan 8.310 nan 0.000 0.497 99 A N 2.131 124.996 122.820 0.076 0.000 2.477 99 A HA 0.547 4.867 4.320 0.000 0.000 0.246 99 A C 1.160 178.803 177.584 0.098 0.000 1.078 99 A CA 0.323 52.428 52.037 0.114 0.000 0.770 99 A CB 0.200 19.278 19.000 0.130 0.000 1.011 99 A HN 0.593 nan 8.150 nan 0.000 0.494 100 T N -1.413 113.208 114.554 0.112 0.000 3.257 100 T HA 0.161 4.511 4.350 0.000 0.000 0.176 100 T C 1.540 176.308 174.700 0.114 0.000 0.892 100 T CA 0.907 63.072 62.100 0.108 0.000 1.147 100 T CB -0.488 68.415 68.868 0.059 0.000 1.840 100 T HN 1.118 nan 8.240 nan 0.000 0.375 101 S N 0.212 115.877 115.700 -0.059 0.000 2.505 101 S HA 0.286 4.756 4.470 0.000 0.000 0.216 101 S C 0.658 175.397 174.600 0.232 0.000 1.018 101 S CA -0.588 57.445 58.200 -0.279 0.000 0.911 101 S CB -0.407 62.232 63.200 -0.935 0.000 0.818 101 S HN 0.581 nan 8.310 nan 0.000 0.497 102 Q N 1.256 121.180 119.800 0.208 0.000 2.288 102 Q HA 0.560 4.900 4.340 0.000 0.000 0.254 102 Q C -0.912 175.276 176.000 0.313 0.000 0.932 102 Q CA -0.491 55.431 55.803 0.199 0.000 0.902 102 Q CB 0.839 29.687 28.738 0.183 0.000 1.203 102 Q HN 0.648 nan 8.270 nan 0.000 0.415 103 F N 0.044 120.153 119.950 0.264 0.000 2.620 103 F HA 0.821 5.349 4.527 0.000 0.000 0.320 103 F C -1.091 174.869 175.800 0.267 0.000 1.069 103 F CA -1.728 56.422 58.000 0.250 0.000 0.953 103 F CB 1.082 40.228 39.000 0.244 0.000 1.322 103 F HN 0.430 nan 8.300 nan 0.000 0.479 104 F N -0.301 119.805 119.950 0.259 0.000 2.613 104 F HA 0.812 5.339 4.527 0.000 0.000 0.310 104 F C -1.792 174.077 175.800 0.115 0.000 1.085 104 F CA -1.730 56.331 58.000 0.101 0.000 0.945 104 F CB 1.484 40.430 39.000 -0.090 0.000 1.298 104 F HN 0.470 nan 8.300 nan 0.000 0.455 105 I N 3.223 123.935 120.570 0.237 0.000 2.339 105 I HA 0.229 4.399 4.170 0.000 0.000 0.290 105 I C -0.583 175.592 176.117 0.096 0.000 0.994 105 I CA -0.786 60.557 61.300 0.073 0.000 1.191 105 I CB 1.210 39.251 38.000 0.070 0.000 1.343 105 I HN 0.565 nan 8.210 nan 0.000 0.458 106 N N 5.726 124.463 118.700 0.062 0.000 2.452 106 N HA 0.041 4.781 4.740 0.000 0.000 0.266 106 N C 0.820 176.350 175.510 0.034 0.000 1.175 106 N CA 0.049 53.150 53.050 0.085 0.000 0.945 106 N CB 2.082 40.610 38.487 0.069 0.000 1.063 106 N HN 0.543 nan 8.380 nan 0.000 0.472 107 V N -0.776 119.165 119.914 0.046 0.000 3.621 107 V HA 0.547 4.667 4.120 0.000 0.000 0.285 107 V C 0.578 176.703 176.094 0.051 0.000 1.346 107 V CA 0.006 62.323 62.300 0.028 0.000 1.104 107 V CB -0.313 31.518 31.823 0.013 0.000 0.913 107 V HN 0.566 nan 8.190 nan 0.000 0.432 108 A N -0.496 122.374 122.820 0.083 0.000 2.569 108 A HA 0.698 5.018 4.320 0.000 0.000 0.290 108 A C -1.452 176.172 177.584 0.067 0.000 1.136 108 A CA -0.638 51.447 52.037 0.080 0.000 0.710 108 A CB 1.062 20.132 19.000 0.117 0.000 1.303 108 A HN 0.180 nan 8.150 nan 0.000 0.413 109 D N 2.188 122.618 120.400 0.049 0.000 2.338 109 D HA 0.215 4.855 4.640 0.000 0.000 0.255 109 D C -0.726 175.580 176.300 0.010 0.000 1.237 109 D CA 0.435 54.449 54.000 0.024 0.000 0.883 109 D CB 0.379 41.192 40.800 0.022 0.000 1.087 109 D HN 0.346 nan 8.370 nan 0.000 0.485 110 N N 1.571 120.223 118.700 -0.079 0.000 3.012 110 N HA 0.179 4.919 4.740 0.000 0.000 0.270 110 N C 0.672 175.893 175.510 -0.482 0.000 1.469 110 N CA -0.302 52.525 53.050 -0.372 0.000 0.928 110 N CB 1.440 39.694 38.487 -0.389 0.000 1.219 110 N HN 0.317 nan 8.380 nan 0.000 0.492 111 A N 0.384 123.082 122.820 -0.203 0.000 2.121 111 A HA -0.092 4.228 4.320 0.000 0.000 0.218 111 A C 1.397 178.961 177.584 -0.033 0.000 1.154 111 A CA 0.670 52.664 52.037 -0.071 0.000 0.679 111 A CB -0.751 18.265 19.000 0.028 0.000 0.795 111 A HN 0.533 nan 8.150 nan 0.000 0.458 112 F N -1.633 118.351 119.950 0.057 0.000 2.699 112 F HA 0.183 4.710 4.527 0.000 0.000 0.298 112 F C 1.205 177.083 175.800 0.129 0.000 1.154 112 F CA 0.343 58.379 58.000 0.059 0.000 1.457 112 F CB -0.512 38.494 39.000 0.009 0.000 1.106 112 F HN 0.069 nan 8.300 nan 0.000 0.585 113 L N -0.089 121.010 121.223 -0.207 0.000 2.529 113 L HA 0.133 4.473 4.340 0.000 0.000 0.223 113 L C 0.207 177.221 176.870 0.239 0.000 1.113 113 L CA -0.050 54.850 54.840 0.100 0.000 0.861 113 L CB -0.487 41.547 42.059 -0.042 0.000 1.012 113 L HN -0.018 nan 8.230 nan 0.000 0.461 114 D N -0.150 120.317 120.400 0.111 0.000 2.341 114 D HA 0.009 4.649 4.640 0.000 0.000 0.245 114 D C 0.322 176.686 176.300 0.106 0.000 1.106 114 D CA -0.023 54.042 54.000 0.110 0.000 0.905 114 D CB 0.523 41.356 40.800 0.055 0.000 1.202 114 D HN 0.056 nan 8.370 nan 0.000 0.426 115 H N 0.433 119.481 119.070 -0.037 0.000 3.140 115 H HA 0.198 4.754 4.556 0.000 0.000 0.316 115 H C 0.216 175.481 175.328 -0.106 0.000 0.986 115 H CA 0.785 56.737 56.048 -0.160 0.000 1.397 115 H CB 0.336 29.916 29.762 -0.303 0.000 1.377 115 H HN 0.533 nan 8.280 nan 0.000 0.585 116 G N 2.515 110.999 108.800 -0.528 0.000 2.634 116 G HA2 0.033 3.993 3.960 0.000 0.000 0.309 116 G HA3 0.033 3.993 3.960 0.000 0.000 0.309 116 G C 0.109 174.823 174.900 -0.311 0.000 1.299 116 G CA -0.054 44.857 45.100 -0.315 0.000 0.798 116 G HN 0.630 nan 8.290 nan 0.000 0.490 117 Q N -0.723 118.987 119.800 -0.150 0.000 2.378 117 Q HA 0.160 4.500 4.340 0.000 0.000 0.205 117 Q C 1.923 177.888 176.000 -0.059 0.000 0.954 117 Q CA 0.702 56.447 55.803 -0.097 0.000 0.901 117 Q CB 0.310 29.019 28.738 -0.050 0.000 0.981 117 Q HN 0.433 nan 8.270 nan 0.000 0.483 118 R N -0.239 120.234 120.500 -0.046 0.000 2.206 118 R HA 0.128 4.468 4.340 0.000 0.000 0.198 118 R C -0.494 175.814 176.300 0.013 0.000 0.986 118 R CA 0.704 56.801 56.100 -0.005 0.000 1.029 118 R CB 0.669 30.979 30.300 0.016 0.000 0.966 118 R HN 0.207 nan 8.270 nan 0.000 0.487 119 D N -2.623 117.774 120.400 -0.005 0.000 2.655 119 D HA 0.048 4.688 4.640 0.000 0.000 0.229 119 D C -0.531 175.779 176.300 0.017 0.000 1.229 119 D CA -0.605 53.423 54.000 0.047 0.000 0.807 119 D CB 0.941 41.798 40.800 0.095 0.000 1.514 119 D HN -0.202 nan 8.370 nan 0.000 0.444 120 F N 2.099 122.047 119.950 -0.004 0.000 2.293 120 F HA 0.226 4.753 4.527 0.000 0.000 0.300 120 F C 1.420 177.334 175.800 0.191 0.000 1.086 120 F CA 2.130 60.203 58.000 0.121 0.000 1.375 120 F CB -0.156 38.913 39.000 0.115 0.000 1.045 120 F HN 0.663 nan 8.300 nan 0.000 0.516 121 G N -0.963 107.927 108.800 0.151 0.000 2.681 121 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 121 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 121 G C -1.367 173.521 174.900 -0.021 0.000 1.353 121 G CA -0.372 44.799 45.100 0.119 0.000 0.872 121 G HN 0.185 nan 8.290 nan 0.000 0.557 122 Y N 0.155 120.605 120.300 0.251 0.000 2.393 122 Y HA 0.646 5.196 4.550 0.000 0.000 0.341 122 Y C 0.872 176.894 175.900 0.203 0.000 0.988 122 Y CA -0.070 58.201 58.100 0.285 0.000 1.078 122 Y CB 2.138 40.849 38.460 0.418 0.000 1.203 122 Y HN 1.069 nan 8.280 nan 0.000 0.453 123 A N 3.364 126.366 122.820 0.303 0.000 2.396 123 A HA 0.509 4.829 4.320 0.000 0.000 0.279 123 A C -0.450 177.253 177.584 0.199 0.000 1.165 123 A CA -0.433 51.730 52.037 0.210 0.000 0.824 123 A CB -0.430 18.681 19.000 0.185 0.000 1.100 123 A HN 0.572 nan 8.150 nan 0.000 0.516 124 V N 3.483 123.463 119.914 0.110 0.000 2.583 124 V HA 0.346 4.466 4.120 0.000 0.000 0.287 124 V C 0.396 176.543 176.094 0.088 0.000 1.051 124 V CA 0.466 62.771 62.300 0.008 0.000 1.010 124 V CB 0.514 32.302 31.823 -0.059 0.000 0.988 124 V HN 0.959 nan 8.190 nan 0.000 0.478 125 F N 1.287 121.148 119.950 -0.148 0.000 2.936 125 F HA 0.809 5.337 4.527 0.000 0.000 0.334 125 F C 0.326 176.016 175.800 -0.184 0.000 1.170 125 F CA -0.002 57.912 58.000 -0.144 0.000 1.104 125 F CB 0.213 39.129 39.000 -0.140 0.000 1.216 125 F HN 0.651 nan 8.300 nan 0.000 0.518 126 G N 1.104 109.599 108.800 -0.509 0.000 2.342 126 G HA2 0.480 4.440 3.960 0.000 0.000 0.297 126 G HA3 0.480 4.440 3.960 0.000 0.000 0.297 126 G C -2.197 172.459 174.900 -0.406 0.000 1.313 126 G CA -0.776 44.055 45.100 -0.448 0.000 0.830 126 G HN 0.393 nan 8.290 nan 0.000 0.506 127 K N -1.121 119.083 120.400 -0.326 0.000 2.508 127 K HA 0.718 5.038 4.320 0.000 0.000 0.260 127 K C -1.229 175.236 176.600 -0.225 0.000 0.949 127 K CA -0.910 55.226 56.287 -0.251 0.000 0.834 127 K CB 2.397 34.794 32.500 -0.172 0.000 1.365 127 K HN 0.400 nan 8.250 nan 0.000 0.437 128 V N 2.688 122.497 119.914 -0.174 0.000 2.470 128 V HA 0.005 4.125 4.120 0.000 0.000 0.276 128 V C 0.840 176.878 176.094 -0.094 0.000 1.040 128 V CA -0.221 62.003 62.300 -0.126 0.000 1.008 128 V CB 1.109 32.876 31.823 -0.093 0.000 0.990 128 V HN 0.725 nan 8.190 nan 0.000 0.477 129 V N 4.269 124.135 119.914 -0.080 0.000 3.431 129 V HA 0.248 4.368 4.120 0.000 0.000 0.253 129 V C 0.550 176.639 176.094 -0.008 0.000 1.184 129 V CA 0.866 63.142 62.300 -0.041 0.000 1.104 129 V CB 0.377 32.183 31.823 -0.028 0.000 0.799 129 V HN 0.800 nan 8.190 nan 0.000 0.462 130 K N -0.930 119.466 120.400 -0.008 0.000 2.543 130 K HA 0.615 4.936 4.320 0.000 0.000 0.255 130 K C 0.000 176.598 176.600 -0.004 0.000 0.934 130 K CA 0.339 56.628 56.287 0.002 0.000 0.810 130 K CB 1.910 34.423 32.500 0.021 0.000 1.315 130 K HN 0.142 nan 8.250 nan 0.000 0.433 131 G N 2.774 111.569 108.800 -0.008 0.000 2.145 131 G HA2 -0.192 3.768 3.960 0.000 0.000 0.176 131 G HA3 -0.192 3.768 3.960 0.000 0.000 0.176 131 G C 0.566 175.449 174.900 -0.027 0.000 1.013 131 G CA 0.074 45.167 45.100 -0.013 0.000 0.689 131 G HN 0.407 nan 8.290 nan 0.000 0.506 132 M N 1.413 120.995 119.600 -0.029 0.000 2.279 132 M HA -0.011 4.469 4.480 0.000 0.000 0.264 132 M C 2.403 178.681 176.300 -0.037 0.000 1.062 132 M CA 2.046 57.324 55.300 -0.037 0.000 1.099 132 M CB -0.880 31.701 32.600 -0.032 0.000 1.394 132 M HN 0.623 nan 8.290 nan 0.000 0.426 133 D N -0.404 119.978 120.400 -0.029 0.000 2.144 133 D HA -0.117 4.523 4.640 0.000 0.000 0.199 133 D C 1.875 178.152 176.300 -0.038 0.000 0.984 133 D CA 1.176 55.160 54.000 -0.028 0.000 0.834 133 D CB -0.867 39.922 40.800 -0.019 0.000 0.955 133 D HN 0.251 nan 8.370 nan 0.000 0.465 134 V N 1.740 121.628 119.914 -0.042 0.000 2.358 134 V HA -0.172 3.948 4.120 0.000 0.000 0.246 134 V C 2.992 179.026 176.094 -0.101 0.000 1.047 134 V CA 1.737 64.002 62.300 -0.058 0.000 1.035 134 V CB -0.942 30.855 31.823 -0.045 0.000 0.658 134 V HN 0.356 nan 8.190 nan 0.000 0.452 135 A N -0.097 122.660 122.820 -0.106 0.000 1.933 135 A HA -0.254 4.066 4.320 0.000 0.000 0.218 135 A C 2.010 179.521 177.584 -0.121 0.000 1.175 135 A CA 2.028 53.976 52.037 -0.148 0.000 0.628 135 A CB -0.609 18.326 19.000 -0.107 0.000 0.814 135 A HN 0.525 nan 8.150 nan 0.000 0.444 136 D N -0.450 119.904 120.400 -0.077 0.000 2.097 136 D HA -0.158 4.482 4.640 0.000 0.000 0.195 136 D C 1.917 178.182 176.300 -0.059 0.000 0.989 136 D CA 1.599 55.566 54.000 -0.055 0.000 0.827 136 D CB -0.263 40.517 40.800 -0.035 0.000 0.966 136 D HN 0.600 nan 8.370 nan 0.000 0.456 137 K N 0.622 120.985 120.400 -0.062 0.000 2.032 137 K HA -0.128 4.192 4.320 0.000 0.000 0.209 137 K C 2.273 178.829 176.600 -0.072 0.000 1.048 137 K CA 0.957 57.211 56.287 -0.055 0.000 0.927 137 K CB -0.227 32.245 32.500 -0.048 0.000 0.712 137 K HN 0.090 nan 8.250 nan 0.000 0.441 138 I N 1.451 121.951 120.570 -0.118 0.000 2.286 138 I HA -0.266 3.904 4.170 0.000 0.000 0.248 138 I C 2.360 178.404 176.117 -0.122 0.000 1.115 138 I CA 1.465 62.672 61.300 -0.153 0.000 1.392 138 I CB -0.338 37.471 38.000 -0.319 0.000 1.065 138 I HN 0.336 nan 8.210 nan 0.000 0.418 139 S N -0.153 115.480 115.700 -0.111 0.000 2.474 139 S HA -0.195 4.276 4.470 0.000 0.000 0.235 139 S C 1.741 176.318 174.600 -0.039 0.000 0.997 139 S CA 0.901 59.056 58.200 -0.074 0.000 0.949 139 S CB -0.205 62.962 63.200 -0.056 0.000 0.766 139 S HN 0.523 nan 8.310 nan 0.000 0.517 140 Q N 0.872 120.651 119.800 -0.036 0.000 2.247 140 Q HA 0.295 4.635 4.340 0.000 0.000 0.211 140 Q C 0.206 176.198 176.000 -0.014 0.000 0.861 140 Q CA -0.161 55.631 55.803 -0.018 0.000 0.949 140 Q CB 1.217 29.945 28.738 -0.017 0.000 1.115 140 Q HN 0.689 nan 8.270 nan 0.000 0.507 141 V N -0.623 119.280 119.914 -0.018 0.000 2.811 141 V HA 0.307 4.427 4.120 0.000 0.000 0.302 141 V C -2.337 173.759 176.094 0.003 0.000 1.063 141 V CA -2.077 60.218 62.300 -0.008 0.000 1.088 141 V CB 0.053 31.872 31.823 -0.007 0.000 0.982 141 V HN -0.010 nan 8.190 nan 0.000 0.485 142 P HA 0.258 nan 4.420 nan 0.000 0.264 142 P C -0.020 177.301 177.300 0.035 0.000 1.183 142 P CA 0.425 63.531 63.100 0.011 0.000 0.763 142 P CB 0.327 32.023 31.700 -0.006 0.000 0.807 143 T N -0.654 113.937 114.554 0.062 0.000 2.888 143 T HA 0.779 5.129 4.350 0.000 0.000 0.288 143 T C -0.642 174.186 174.700 0.214 0.000 1.063 143 T CA -0.609 61.570 62.100 0.132 0.000 1.010 143 T CB 1.851 70.768 68.868 0.081 0.000 1.214 143 T HN 0.686 nan 8.240 nan 0.000 0.533 144 H N -1.434 117.640 119.070 0.007 0.000 2.918 144 H HA 0.552 5.109 4.556 0.000 0.000 0.303 144 H C -1.958 173.381 175.328 0.017 0.000 1.380 144 H CA -0.889 55.165 56.048 0.010 0.000 1.134 144 H CB 0.288 30.056 29.762 0.010 0.000 1.842 144 H HN 0.539 nan 8.280 nan 0.000 0.533 145 D N 0.393 120.694 120.400 -0.165 0.000 2.256 145 D HA 0.481 5.121 4.640 0.000 0.000 0.250 145 D C -0.243 175.849 176.300 -0.346 0.000 1.093 145 D CA -0.260 53.617 54.000 -0.204 0.000 0.882 145 D CB 1.854 42.611 40.800 -0.073 0.000 1.185 145 D HN 0.339 nan 8.370 nan 0.000 0.437 146 V N 2.076 121.852 119.914 -0.230 0.000 2.525 146 V HA 0.628 4.748 4.120 0.000 0.000 0.299 146 V C 1.033 177.132 176.094 0.009 0.000 1.034 146 V CA -0.229 61.992 62.300 -0.132 0.000 0.863 146 V CB 1.101 32.837 31.823 -0.146 0.000 0.999 146 V HN 0.830 nan 8.190 nan 0.000 0.423 147 G N 7.081 115.880 108.800 -0.002 0.000 2.634 147 G HA2 -0.229 3.732 3.960 0.000 0.000 0.309 147 G HA3 -0.229 3.732 3.960 0.000 0.000 0.309 147 G C -0.954 173.873 174.900 -0.122 0.000 1.265 147 G CA 0.577 45.666 45.100 -0.018 0.000 0.998 147 G HN 0.692 nan 8.290 nan 0.000 0.551 148 P HA 0.245 nan 4.420 nan 0.000 0.257 148 P C -0.406 176.558 177.300 -0.561 0.000 1.281 148 P CA 0.478 63.311 63.100 -0.446 0.000 0.826 148 P CB 0.014 31.394 31.700 -0.534 0.000 1.237 149 Y N 0.029 120.279 120.300 -0.084 0.000 2.342 149 Y HA 0.478 5.028 4.550 -0.000 0.000 0.334 149 Y C 1.113 176.951 175.900 -0.104 0.000 1.067 149 Y CA -0.660 57.381 58.100 -0.099 0.000 1.128 149 Y CB 1.412 39.774 38.460 -0.163 0.000 1.200 149 Y HN -0.176 nan 8.280 nan 0.000 0.464 150 Q N 1.224 121.058 119.800 0.056 0.000 2.297 150 Q HA 0.376 4.717 4.340 0.000 0.000 0.269 150 Q C -0.442 175.562 176.000 0.008 0.000 1.051 150 Q CA -0.999 54.809 55.803 0.009 0.000 0.869 150 Q CB 1.323 30.062 28.738 0.002 0.000 1.346 150 Q HN 0.717 nan 8.270 nan 0.000 0.457 151 N N -0.801 117.897 118.700 -0.002 0.000 2.780 151 N HA -0.138 4.602 4.740 0.000 0.000 0.248 151 N C -1.332 174.169 175.510 -0.015 0.000 1.102 151 N CA 0.351 53.401 53.050 -0.001 0.000 0.697 151 N CB -1.423 37.059 38.487 -0.009 0.000 1.028 151 N HN 0.201 nan 8.380 nan 0.000 0.554 152 V N 1.234 121.138 119.914 -0.017 0.000 2.406 152 V HA 0.258 4.378 4.120 0.000 0.000 0.272 152 V C -1.779 174.378 176.094 0.105 0.000 1.043 152 V CA -1.286 61.007 62.300 -0.011 0.000 0.915 152 V CB 1.336 33.101 31.823 -0.097 0.000 0.988 152 V HN -0.059 nan 8.190 nan 0.000 0.466 153 P HA 0.030 nan 4.420 nan 0.000 0.260 153 P C 0.788 178.187 177.300 0.165 0.000 1.172 153 P CA 0.544 63.709 63.100 0.107 0.000 0.760 153 P CB 0.534 32.279 31.700 0.074 0.000 0.773 154 S N 1.981 117.744 115.700 0.104 0.000 2.368 154 S HA -0.132 4.338 4.470 0.000 0.000 0.225 154 S C 0.684 175.269 174.600 -0.025 0.000 1.030 154 S CA 1.464 59.622 58.200 -0.070 0.000 0.999 154 S CB -0.235 62.846 63.200 -0.197 0.000 0.844 154 S HN 0.438 nan 8.310 nan 0.000 0.459 155 K N 1.991 122.394 120.400 0.005 0.000 2.316 155 K HA 0.343 4.663 4.320 0.000 0.000 0.267 155 K C -2.944 173.683 176.600 0.046 0.000 1.025 155 K CA -2.269 54.029 56.287 0.018 0.000 0.896 155 K CB 1.150 33.654 32.500 0.007 0.000 1.124 155 K HN -0.030 nan 8.250 nan 0.000 0.451 156 P HA -0.084 nan 4.420 nan 0.000 0.264 156 P C -0.886 176.464 177.300 0.084 0.000 1.183 156 P CA -0.187 62.958 63.100 0.075 0.000 0.763 156 P CB 0.515 32.255 31.700 0.066 0.000 0.807 157 V N 5.137 125.122 119.914 0.119 0.000 2.334 157 V HA 0.125 4.245 4.120 0.000 0.000 0.267 157 V C 0.400 176.622 176.094 0.213 0.000 1.040 157 V CA -0.409 61.987 62.300 0.159 0.000 0.866 157 V CB 1.010 32.941 31.823 0.180 0.000 1.019 157 V HN 0.238 nan 8.190 nan 0.000 0.468 158 V N 6.268 126.275 119.914 0.155 0.000 2.481 158 V HA 0.412 4.532 4.120 0.000 0.000 0.286 158 V C 0.260 176.444 176.094 0.150 0.000 1.042 158 V CA -0.562 61.812 62.300 0.124 0.000 0.928 158 V CB 1.925 33.794 31.823 0.077 0.000 0.986 158 V HN 0.658 nan 8.190 nan 0.000 0.462 159 I N 5.369 126.007 120.570 0.114 0.000 2.329 159 I HA 0.125 4.295 4.170 0.000 0.000 0.295 159 I C 1.065 177.236 176.117 0.090 0.000 1.109 159 I CA 0.066 61.439 61.300 0.122 0.000 1.297 159 I CB 0.497 38.545 38.000 0.080 0.000 1.433 159 I HN 0.621 nan 8.210 nan 0.000 0.509 160 L N 4.426 125.703 121.223 0.090 0.000 2.156 160 L HA -0.019 4.321 4.340 0.000 0.000 0.208 160 L C 0.960 177.868 176.870 0.062 0.000 1.095 160 L CA 0.729 55.608 54.840 0.065 0.000 0.770 160 L CB -0.271 41.823 42.059 0.059 0.000 0.914 160 L HN 0.749 nan 8.230 nan 0.000 0.439 161 S N -1.398 114.348 115.700 0.077 0.000 2.550 161 S HA 0.785 5.255 4.470 0.000 0.000 0.270 161 S C -0.983 173.674 174.600 0.095 0.000 1.145 161 S CA -0.495 57.751 58.200 0.076 0.000 0.852 161 S CB 2.364 65.600 63.200 0.060 0.000 1.119 161 S HN 0.046 nan 8.310 nan 0.000 0.465 162 A N 1.519 124.399 122.820 0.100 0.000 2.359 162 A HA 0.913 5.233 4.320 0.000 0.000 0.303 162 A C -0.164 177.473 177.584 0.087 0.000 1.066 162 A CA -0.348 51.753 52.037 0.106 0.000 0.730 162 A CB 1.388 20.473 19.000 0.141 0.000 1.211 162 A HN 1.890 nan 8.150 nan 0.000 0.439 163 T N -0.659 113.945 114.554 0.083 0.000 2.952 163 T HA 0.564 4.914 4.350 0.000 0.000 0.305 163 T C -0.793 173.957 174.700 0.084 0.000 1.064 163 T CA -0.537 61.606 62.100 0.072 0.000 1.008 163 T CB 1.045 69.949 68.868 0.060 0.000 1.078 163 T HN 0.761 nan 8.240 nan 0.000 0.459 164 V N 4.832 124.793 119.914 0.078 0.000 2.521 164 V HA 0.268 4.388 4.120 0.000 0.000 0.286 164 V C 0.684 176.825 176.094 0.078 0.000 1.034 164 V CA -0.426 61.929 62.300 0.092 0.000 1.045 164 V CB 0.231 32.103 31.823 0.082 0.000 0.974 164 V HN 0.771 nan 8.190 nan 0.000 0.480 165 L N 7.507 128.786 121.223 0.094 0.000 2.436 165 L HA 0.401 4.741 4.340 0.000 0.000 0.265 165 L C -1.288 175.606 176.870 0.040 0.000 1.168 165 L CA -1.429 53.450 54.840 0.064 0.000 0.815 165 L CB 0.340 42.442 42.059 0.071 0.000 1.109 165 L HN 0.525 nan 8.230 nan 0.000 0.462 166 P HA 0.000 nan 4.420 nan 0.000 0.216 166 P CA 0.000 63.102 63.100 0.003 0.000 0.800 166 P CB 0.000 31.700 31.700 0.001 0.000 0.726