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 2w5l_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.014 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 2.878 123.086 120.200 0.014 0.000 2.765 2 E HA -0.052 4.294 4.350 -0.008 0.000 0.256 2 E C -0.255 176.356 176.600 0.017 0.000 0.935 2 E CA 0.824 57.233 56.400 0.015 0.000 0.954 2 E CB 0.431 30.139 29.700 0.014 0.000 0.908 2 E HN 0.620 nan 8.360 nan 0.000 0.500 3 T N 1.526 116.090 114.554 0.016 0.000 2.860 3 T HA 0.312 4.657 4.350 -0.008 0.000 0.299 3 T C 1.207 175.914 174.700 0.013 0.000 1.045 3 T CA -0.268 61.841 62.100 0.014 0.000 1.071 3 T CB 1.606 70.481 68.868 0.011 0.000 0.985 3 T HN 0.500 nan 8.240 nan 0.000 0.537 4 A N 1.603 124.424 122.820 0.001 0.000 1.933 4 A HA 0.196 4.511 4.320 -0.008 0.000 0.218 4 A C 2.652 180.225 177.584 -0.019 0.000 1.175 4 A CA 1.668 53.690 52.037 -0.025 0.000 0.628 4 A CB -1.498 17.463 19.000 -0.065 0.000 0.814 4 A HN 1.246 nan 8.150 nan 0.000 0.444 5 A N -0.045 122.764 122.820 -0.017 0.000 1.902 5 A HA 0.128 4.443 4.320 -0.008 0.000 0.217 5 A C 2.499 180.130 177.584 0.079 0.000 1.181 5 A CA 2.152 54.192 52.037 0.004 0.000 0.623 5 A CB -0.996 17.992 19.000 -0.020 0.000 0.818 5 A HN 1.058 nan 8.150 nan 0.000 0.443 6 A N -0.402 122.449 122.820 0.052 0.000 1.930 6 A HA -0.136 4.180 4.320 -0.008 0.000 0.217 6 A C 2.124 179.743 177.584 0.059 0.000 1.175 6 A CA 1.931 54.001 52.037 0.055 0.000 0.627 6 A CB -0.417 18.601 19.000 0.031 0.000 0.815 6 A HN 0.564 nan 8.150 nan 0.000 0.443 7 K N -1.427 119.005 120.400 0.052 0.000 2.097 7 K HA -0.144 4.171 4.320 -0.008 0.000 0.205 7 K C 1.771 178.397 176.600 0.044 0.000 1.050 7 K CA 1.522 57.827 56.287 0.030 0.000 0.938 7 K CB -0.329 32.188 32.500 0.027 0.000 0.718 7 K HN 0.409 nan 8.250 nan 0.000 0.442 8 F N 2.186 122.123 119.950 -0.021 0.000 2.134 8 F HA -0.176 4.347 4.527 -0.006 0.000 0.299 8 F C 1.840 177.673 175.800 0.055 0.000 1.097 8 F CA 1.713 59.748 58.000 0.057 0.000 1.264 8 F CB 0.047 39.071 39.000 0.039 0.000 1.001 8 F HN 0.131 nan 8.300 nan 0.000 0.479 9 E N -0.103 120.205 120.200 0.179 0.000 2.077 9 E HA -0.259 4.086 4.350 -0.008 0.000 0.193 9 E C 2.331 178.914 176.600 -0.027 0.000 0.989 9 E CA 1.166 57.619 56.400 0.089 0.000 0.800 9 E CB -0.288 29.488 29.700 0.126 0.000 0.746 9 E HN 0.405 nan 8.360 nan 0.000 0.452 10 R N 0.964 121.441 120.500 -0.039 0.000 2.073 10 R HA -0.157 4.178 4.340 -0.008 0.000 0.234 10 R C 2.182 178.408 176.300 -0.123 0.000 1.134 10 R CA 1.530 57.598 56.100 -0.054 0.000 0.952 10 R CB 0.076 30.349 30.300 -0.045 0.000 0.850 10 R HN 0.182 nan 8.270 nan 0.000 0.433 11 Q N -1.503 118.110 119.800 -0.313 0.000 2.245 11 Q HA -0.081 4.254 4.340 -0.008 0.000 0.201 11 Q C 0.940 176.382 176.000 -0.929 0.000 0.955 11 Q CA 0.848 56.270 55.803 -0.634 0.000 0.870 11 Q CB 0.432 28.618 28.738 -0.920 0.000 0.945 11 Q HN 0.594 nan 8.270 nan 0.000 0.461 12 H N -2.144 116.644 119.070 -0.471 0.000 3.440 12 H HA 0.252 4.804 4.556 -0.008 0.000 0.259 12 H C 0.078 175.243 175.328 -0.272 0.000 1.120 12 H CA -0.002 55.672 56.048 -0.622 0.000 1.191 12 H CB 0.955 30.093 29.762 -1.041 0.000 1.537 12 H HN 0.074 nan 8.280 nan 0.000 0.547 13 M N 1.550 121.138 119.600 -0.019 0.000 2.129 13 M HA 0.217 4.692 4.480 -0.008 0.000 0.348 13 M C -0.623 175.755 176.300 0.131 0.000 1.116 13 M CA -0.295 55.048 55.300 0.072 0.000 1.022 13 M CB 1.438 34.090 32.600 0.086 0.000 1.599 13 M HN -0.002 nan 8.290 nan 0.000 0.449 14 D N 1.073 121.556 120.400 0.139 0.000 2.517 14 D HA 0.327 4.962 4.640 -0.008 0.000 0.263 14 D C 0.330 176.758 176.300 0.214 0.000 1.233 14 D CA -0.008 54.083 54.000 0.152 0.000 0.849 14 D CB 0.848 41.738 40.800 0.150 0.000 1.261 14 D HN 0.420 nan 8.370 nan 0.000 0.516 15 S N 0.618 116.399 115.700 0.135 0.000 2.399 15 S HA -0.128 4.337 4.470 -0.008 0.000 0.231 15 S C 2.466 177.124 174.600 0.098 0.000 1.022 15 S CA 1.255 59.528 58.200 0.121 0.000 0.983 15 S CB -0.378 62.872 63.200 0.084 0.000 0.803 15 S HN 0.698 nan 8.310 nan 0.000 0.480 16 S N 1.282 117.026 115.700 0.073 0.000 2.433 16 S HA -0.257 4.208 4.470 -0.008 0.000 0.276 16 S C 1.300 175.900 174.600 0.000 0.000 1.122 16 S CA 2.247 60.467 58.200 0.033 0.000 1.277 16 S CB -1.620 61.596 63.200 0.028 0.000 1.198 16 S HN 0.698 nan 8.310 nan 0.000 0.440 17 T N -2.433 112.098 114.554 -0.039 0.000 2.950 17 T HA 0.613 4.958 4.350 -0.008 0.000 0.288 17 T C 0.866 175.451 174.700 -0.191 0.000 1.035 17 T CA 0.189 62.208 62.100 -0.136 0.000 1.028 17 T CB 1.716 70.453 68.868 -0.219 0.000 1.109 17 T HN 0.653 nan 8.240 nan 0.000 0.514 18 S N -0.226 115.367 115.700 -0.179 0.000 2.501 18 S HA 0.526 4.991 4.470 -0.008 0.000 0.220 18 S C 0.804 175.281 174.600 -0.204 0.000 0.997 18 S CA 0.048 58.172 58.200 -0.126 0.000 0.919 18 S CB -0.404 62.757 63.200 -0.065 0.000 0.778 18 S HN 1.250 nan 8.310 nan 0.000 0.523 19 A N 0.766 123.352 122.820 -0.391 0.000 2.583 19 A HA 0.872 5.187 4.320 -0.008 0.000 0.299 19 A C -0.785 176.397 177.584 -0.671 0.000 1.258 19 A CA -0.522 51.274 52.037 -0.401 0.000 0.682 19 A CB 0.143 19.028 19.000 -0.193 0.000 1.332 19 A HN 0.877 nan 8.150 nan 0.000 0.485 20 A N -0.357 122.189 122.820 -0.457 0.000 2.409 20 A HA 0.571 4.886 4.320 -0.008 0.000 0.267 20 A C 1.313 178.664 177.584 -0.388 0.000 1.127 20 A CA 0.680 52.361 52.037 -0.594 0.000 0.795 20 A CB -0.372 18.424 19.000 -0.339 0.000 1.061 20 A HN 2.070 nan 8.150 nan 0.000 0.502 21 S N 1.699 117.174 115.700 -0.374 0.000 2.382 21 S HA 0.219 4.684 4.470 -0.008 0.000 0.228 21 S C 1.074 175.648 174.600 -0.043 0.000 1.027 21 S CA 1.835 59.966 58.200 -0.116 0.000 0.991 21 S CB -0.412 62.809 63.200 0.036 0.000 0.823 21 S HN 2.214 nan 8.310 nan 0.000 0.469 22 S N -3.897 111.803 115.700 0.001 0.000 2.636 22 S HA 0.585 5.050 4.470 -0.008 0.000 0.266 22 S C 0.845 175.485 174.600 0.066 0.000 1.116 22 S CA 0.460 58.675 58.200 0.025 0.000 0.893 22 S CB 0.412 63.629 63.200 0.029 0.000 1.171 22 S HN 0.935 nan 8.310 nan 0.000 0.482 23 S N 0.415 116.148 115.700 0.054 0.000 2.442 23 S HA 0.029 4.495 4.470 -0.008 0.000 0.236 23 S C 1.291 175.944 174.600 0.089 0.000 1.007 23 S CA 1.381 59.621 58.200 0.067 0.000 0.965 23 S CB -0.771 62.456 63.200 0.046 0.000 0.773 23 S HN 0.582 nan 8.310 nan 0.000 0.504 24 N N -0.502 118.249 118.700 0.084 0.000 2.280 24 N HA 0.095 4.831 4.740 -0.008 0.000 0.192 24 N C 0.962 176.518 175.510 0.077 0.000 1.109 24 N CA -0.085 53.009 53.050 0.073 0.000 0.855 24 N CB -0.150 38.360 38.487 0.038 0.000 0.974 24 N HN 0.662 nan 8.380 nan 0.000 0.482 25 Y N 1.313 121.605 120.300 -0.014 0.000 2.081 25 Y HA -0.339 4.206 4.550 -0.008 0.000 0.280 25 Y C 2.304 178.166 175.900 -0.063 0.000 1.163 25 Y CA 1.710 59.779 58.100 -0.051 0.000 1.135 25 Y CB -0.463 37.967 38.460 -0.051 0.000 0.970 25 Y HN 0.052 nan 8.280 nan 0.000 0.498 26 c N 0.906 119.546 118.600 0.067 0.000 2.429 26 c HA -0.189 4.376 4.570 -0.008 0.000 0.277 26 c C 2.505 176.518 174.090 -0.129 0.000 1.262 26 c CA 1.241 57.541 56.329 -0.049 0.000 1.733 26 c CB -1.415 41.163 42.510 0.112 0.000 2.010 26 c HN 0.649 nan 8.230 nan 0.000 0.483 27 N N 0.862 119.581 118.700 0.030 0.000 2.094 27 N HA -0.169 4.567 4.740 -0.008 0.000 0.191 27 N C 1.750 177.234 175.510 -0.044 0.000 1.023 27 N CA 1.494 54.592 53.050 0.080 0.000 0.857 27 N CB -0.534 38.010 38.487 0.095 0.000 1.013 27 N HN 0.675 nan 8.380 nan 0.000 0.426 28 Q N -0.395 119.326 119.800 -0.131 0.000 2.049 28 Q HA 0.083 4.418 4.340 -0.008 0.000 0.198 28 Q C 2.037 177.879 176.000 -0.263 0.000 0.971 28 Q CA 0.938 56.636 55.803 -0.176 0.000 0.833 28 Q CB -0.008 28.616 28.738 -0.189 0.000 0.896 28 Q HN 0.284 nan 8.270 nan 0.000 0.434 29 M N -0.226 119.100 119.600 -0.456 0.000 2.132 29 M HA -0.074 4.401 4.480 -0.008 0.000 0.263 29 M C 2.098 178.240 176.300 -0.264 0.000 1.065 29 M CA 1.220 56.190 55.300 -0.551 0.000 1.122 29 M CB -0.589 31.318 32.600 -1.154 0.000 1.365 29 M HN 0.313 nan 8.290 nan 0.000 0.411 30 M N 0.013 119.488 119.600 -0.208 0.000 2.149 30 M HA -0.199 4.276 4.480 -0.008 0.000 0.261 30 M C 2.086 178.347 176.300 -0.066 0.000 1.064 30 M CA 1.538 56.751 55.300 -0.144 0.000 1.102 30 M CB -1.303 31.047 32.600 -0.416 0.000 1.369 30 M HN 0.290 nan 8.290 nan 0.000 0.408 31 K N 0.438 120.802 120.400 -0.061 0.000 2.025 31 K HA -0.109 4.207 4.320 -0.008 0.000 0.207 31 K C 2.035 178.610 176.600 -0.042 0.000 1.049 31 K CA 1.797 58.069 56.287 -0.025 0.000 0.933 31 K CB 0.036 32.523 32.500 -0.022 0.000 0.714 31 K HN 0.364 nan 8.250 nan 0.000 0.438 32 S N -0.107 115.545 115.700 -0.079 0.000 2.522 32 S HA 0.066 4.532 4.470 -0.008 0.000 0.227 32 S C 1.380 175.943 174.600 -0.062 0.000 0.986 32 S CA 0.029 58.183 58.200 -0.076 0.000 0.929 32 S CB 0.103 63.238 63.200 -0.107 0.000 0.769 32 S HN 0.196 nan 8.310 nan 0.000 0.529 33 R N 1.540 122.009 120.500 -0.052 0.000 2.388 33 R HA 0.293 4.629 4.340 -0.008 0.000 0.247 33 R C -0.176 176.111 176.300 -0.022 0.000 0.931 33 R CA -0.058 56.028 56.100 -0.024 0.000 1.082 33 R CB -0.954 29.363 30.300 0.029 0.000 1.135 33 R HN 0.404 nan 8.270 nan 0.000 0.525 34 N N 0.414 119.104 118.700 -0.016 0.000 2.776 34 N HA -0.164 4.571 4.740 -0.008 0.000 0.249 34 N C 0.203 175.714 175.510 0.003 0.000 1.111 34 N CA 0.576 53.625 53.050 -0.002 0.000 0.711 34 N CB -1.571 36.914 38.487 -0.004 0.000 1.065 34 N HN 0.287 nan 8.380 nan 0.000 0.556 35 L N -0.269 120.953 121.223 -0.000 0.000 2.628 35 L HA 0.141 4.477 4.340 -0.008 0.000 0.229 35 L C 1.481 178.389 176.870 0.062 0.000 1.137 35 L CA 1.032 55.873 54.840 0.002 0.000 0.909 35 L CB 0.093 42.122 42.059 -0.049 0.000 1.137 35 L HN 0.265 nan 8.230 nan 0.000 0.470 36 T N -5.305 109.303 114.554 0.091 0.000 3.252 36 T HA 0.099 4.444 4.350 -0.008 0.000 0.286 36 T C 1.277 176.107 174.700 0.216 0.000 1.013 36 T CA -0.432 61.771 62.100 0.171 0.000 0.914 36 T CB 0.420 69.396 68.868 0.180 0.000 1.131 36 T HN 0.050 nan 8.240 nan 0.000 0.529 37 K N 1.810 122.299 120.400 0.147 0.000 1.967 37 K HA -0.104 4.212 4.320 -0.008 0.000 0.212 37 K C 2.206 178.930 176.600 0.206 0.000 1.044 37 K CA 2.112 58.489 56.287 0.150 0.000 0.942 37 K CB -0.677 31.866 32.500 0.072 0.000 0.726 37 K HN 0.508 nan 8.250 nan 0.000 0.440 38 D N 1.213 121.644 120.400 0.052 0.000 2.277 38 D HA 0.001 4.637 4.640 -0.008 0.000 0.209 38 D C 0.863 176.849 176.300 -0.523 0.000 0.970 38 D CA 0.581 54.505 54.000 -0.127 0.000 0.874 38 D CB 0.107 40.847 40.800 -0.100 0.000 0.982 38 D HN 0.467 nan 8.370 nan 0.000 0.504 39 R N -1.973 118.362 120.500 -0.275 0.000 2.734 39 R HA 0.550 4.885 4.340 -0.008 0.000 0.271 39 R C -1.525 174.810 176.300 0.058 0.000 1.021 39 R CA -0.610 55.324 56.100 -0.277 0.000 0.893 39 R CB 0.647 30.838 30.300 -0.181 0.000 1.244 39 R HN 0.108 nan 8.270 nan 0.000 0.464 40 c N 1.906 120.583 118.600 0.129 0.000 2.464 40 c HA 0.241 4.807 4.570 -0.008 0.000 0.370 40 c C 0.575 174.757 174.090 0.153 0.000 1.267 40 c CA -0.372 56.071 56.329 0.191 0.000 1.781 40 c CB -0.462 42.123 42.510 0.124 0.000 2.431 40 c HN 0.713 nan 8.230 nan 0.000 0.556 41 K N 4.692 125.203 120.400 0.185 0.000 2.447 41 K HA 0.075 4.391 4.320 -0.008 0.000 0.281 41 K C -1.532 175.196 176.600 0.214 0.000 1.031 41 K CA -0.717 55.649 56.287 0.133 0.000 1.019 41 K CB 0.766 33.307 32.500 0.069 0.000 0.918 41 K HN 0.361 nan 8.250 nan 0.000 0.476 42 P HA -0.059 nan 4.420 nan 0.000 0.218 42 P C -0.580 176.837 177.300 0.194 0.000 1.152 42 P CA 0.448 63.633 63.100 0.142 0.000 0.826 42 P CB 0.388 32.130 31.700 0.069 0.000 0.790 43 V N -0.772 119.220 119.914 0.131 0.000 2.888 43 V HA 0.550 4.665 4.120 -0.008 0.000 0.309 43 V C -0.787 175.311 176.094 0.007 0.000 1.114 43 V CA -0.598 61.758 62.300 0.093 0.000 0.940 43 V CB 2.173 34.039 31.823 0.070 0.000 1.021 43 V HN -0.053 nan 8.190 nan 0.000 0.426 44 N N 0.723 119.380 118.700 -0.072 0.000 2.504 44 N HA 0.612 5.348 4.740 -0.008 0.000 0.268 44 N C -1.368 173.938 175.510 -0.340 0.000 1.184 44 N CA -0.280 52.632 53.050 -0.231 0.000 0.875 44 N CB 2.523 40.779 38.487 -0.386 0.000 1.630 44 N HN 0.656 nan 8.380 nan 0.000 0.486 45 T N 1.994 116.244 114.554 -0.508 0.000 2.829 45 T HA 0.556 4.901 4.350 -0.008 0.000 0.280 45 T C -1.082 173.176 174.700 -0.736 0.000 0.999 45 T CA -0.196 61.548 62.100 -0.592 0.000 0.983 45 T CB 0.260 68.599 68.868 -0.881 0.000 0.968 45 T HN 0.251 nan 8.240 nan 0.000 0.446 46 F N 1.550 121.340 119.950 -0.268 0.000 2.450 46 F HA 0.609 5.131 4.527 -0.008 0.000 0.332 46 F C 0.076 175.592 175.800 -0.472 0.000 1.093 46 F CA -1.003 56.822 58.000 -0.291 0.000 1.003 46 F CB 1.426 40.354 39.000 -0.119 0.000 1.151 46 F HN 0.171 nan 8.300 nan 0.000 0.474 47 V N 3.138 122.916 119.914 -0.225 0.000 2.435 47 V HA 0.285 4.401 4.120 -0.008 0.000 0.290 47 V C -0.348 175.590 176.094 -0.260 0.000 1.030 47 V CA -0.812 61.350 62.300 -0.230 0.000 0.881 47 V CB 1.278 33.097 31.823 -0.006 0.000 0.983 47 V HN 0.641 nan 8.190 nan 0.000 0.445 48 H N 3.624 122.734 119.070 0.067 0.000 2.375 48 H HA 0.529 5.080 4.556 -0.008 0.000 0.230 48 H C -0.329 175.022 175.328 0.038 0.000 1.511 48 H CA -0.313 55.758 56.048 0.039 0.000 1.215 48 H CB 0.450 30.209 29.762 -0.006 0.000 1.580 48 H HN 0.614 nan 8.280 nan 0.000 0.537 49 E N 0.714 120.988 120.200 0.124 0.000 2.410 49 E HA 0.239 4.585 4.350 -0.008 0.000 0.269 49 E C 0.039 176.692 176.600 0.088 0.000 0.937 49 E CA -0.790 55.667 56.400 0.095 0.000 0.793 49 E CB 2.016 31.765 29.700 0.081 0.000 1.314 49 E HN 0.356 nan 8.360 nan 0.000 0.447 50 S N 0.137 115.878 115.700 0.069 0.000 2.579 50 S HA 0.017 4.483 4.470 -0.008 0.000 0.275 50 S C 1.207 175.848 174.600 0.069 0.000 1.345 50 S CA -0.488 57.750 58.200 0.062 0.000 1.031 50 S CB 0.553 63.781 63.200 0.047 0.000 0.892 50 S HN 0.523 nan 8.310 nan 0.000 0.529 51 L N 2.678 123.943 121.223 0.069 0.000 2.042 51 L HA 0.003 4.338 4.340 -0.008 0.000 0.210 51 L C 2.637 179.537 176.870 0.050 0.000 1.076 51 L CA 2.396 57.281 54.840 0.075 0.000 0.749 51 L CB -1.573 40.529 42.059 0.071 0.000 0.893 51 L HN 0.972 nan 8.230 nan 0.000 0.432 52 A N -0.855 121.987 122.820 0.036 0.000 1.908 52 A HA -0.256 4.060 4.320 -0.008 0.000 0.218 52 A C 2.017 179.612 177.584 0.017 0.000 1.181 52 A CA 2.071 54.120 52.037 0.021 0.000 0.627 52 A CB -0.859 18.153 19.000 0.020 0.000 0.818 52 A HN 0.526 nan 8.150 nan 0.000 0.445 53 D N -0.614 119.804 120.400 0.030 0.000 2.144 53 D HA -0.064 4.572 4.640 -0.008 0.000 0.200 53 D C 2.026 178.340 176.300 0.024 0.000 0.978 53 D CA 1.255 55.272 54.000 0.029 0.000 0.833 53 D CB -0.236 40.589 40.800 0.041 0.000 0.961 53 D HN 0.238 nan 8.370 nan 0.000 0.470 54 V N 0.690 120.630 119.914 0.044 0.000 2.379 54 V HA -0.189 3.927 4.120 -0.008 0.000 0.245 54 V C 2.363 178.445 176.094 -0.020 0.000 1.044 54 V CA 1.315 63.646 62.300 0.053 0.000 1.036 54 V CB -0.453 31.454 31.823 0.140 0.000 0.664 54 V HN 0.169 nan 8.190 nan 0.000 0.453 55 Q N 0.114 119.896 119.800 -0.030 0.000 2.170 55 Q HA -0.157 4.178 4.340 -0.008 0.000 0.203 55 Q C 2.341 178.277 176.000 -0.107 0.000 0.976 55 Q CA 1.602 57.351 55.803 -0.090 0.000 0.858 55 Q CB -0.405 28.298 28.738 -0.059 0.000 0.907 55 Q HN 0.669 nan 8.270 nan 0.000 0.433 56 A N 0.401 123.179 122.820 -0.070 0.000 2.070 56 A HA -0.111 4.204 4.320 -0.008 0.000 0.220 56 A C 2.229 179.734 177.584 -0.131 0.000 1.159 56 A CA 0.922 52.913 52.037 -0.077 0.000 0.656 56 A CB -0.454 18.525 19.000 -0.035 0.000 0.800 56 A HN 0.215 nan 8.150 nan 0.000 0.453 57 V N -0.790 119.043 119.914 -0.136 0.000 2.568 57 V HA -0.322 3.794 4.120 -0.008 0.000 0.253 57 V C 2.301 178.233 176.094 -0.271 0.000 1.072 57 V CA 1.834 64.032 62.300 -0.169 0.000 1.084 57 V CB -1.227 30.535 31.823 -0.101 0.000 0.676 57 V HN 0.719 nan 8.190 nan 0.000 0.469 58 c N 0.766 119.147 118.600 -0.364 0.000 2.466 58 c HA -0.027 4.539 4.570 -0.008 0.000 0.283 58 c C 2.492 176.157 174.090 -0.709 0.000 1.472 58 c CA 1.042 56.956 56.329 -0.692 0.000 1.765 58 c CB -1.683 40.493 42.510 -0.556 0.000 1.724 58 c HN 0.738 nan 8.230 nan 0.000 0.560 59 S N -1.421 114.058 115.700 -0.369 0.000 2.593 59 S HA 0.215 4.680 4.470 -0.008 0.000 0.236 59 S C 0.429 174.938 174.600 -0.151 0.000 0.991 59 S CA -0.381 57.695 58.200 -0.207 0.000 0.963 59 S CB 0.039 63.179 63.200 -0.099 0.000 0.865 59 S HN 0.716 nan 8.310 nan 0.000 0.488 60 Q N 1.326 120.980 119.800 -0.243 0.000 3.065 60 Q HA 0.401 4.736 4.340 -0.008 0.000 0.207 60 Q C -0.392 175.537 176.000 -0.118 0.000 1.165 60 Q CA -0.812 54.689 55.803 -0.505 0.000 0.371 60 Q CB 0.250 28.385 28.738 -1.005 0.000 5.665 60 Q HN 0.250 nan 8.270 nan 0.000 0.313 61 K N 2.468 122.772 120.400 -0.159 0.000 2.310 61 K HA 0.067 4.382 4.320 -0.008 0.000 0.290 61 K C -0.631 175.999 176.600 0.050 0.000 1.077 61 K CA 0.017 56.362 56.287 0.098 0.000 0.922 61 K CB 0.136 32.723 32.500 0.145 0.000 1.057 61 K HN 0.388 nan 8.250 nan 0.000 0.479 62 N N 3.864 122.567 118.700 0.006 0.000 2.475 62 N HA 0.085 4.821 4.740 -0.008 0.000 0.267 62 N C -0.687 174.689 175.510 -0.225 0.000 1.169 62 N CA -0.301 52.563 53.050 -0.310 0.000 0.947 62 N CB 0.773 39.131 38.487 -0.215 0.000 1.061 62 N HN 0.360 nan 8.380 nan 0.000 0.466 63 V N 0.318 120.053 119.914 -0.299 0.000 3.130 63 V HA 0.804 4.920 4.120 -0.008 0.000 0.310 63 V C -0.128 175.852 176.094 -0.189 0.000 1.158 63 V CA -1.186 61.003 62.300 -0.185 0.000 1.029 63 V CB 0.948 32.689 31.823 -0.135 0.000 1.057 63 V HN 0.712 nan 8.190 nan 0.000 0.436 64 A N 0.812 123.557 122.820 -0.126 0.000 2.407 64 A HA 0.570 4.885 4.320 -0.008 0.000 0.248 64 A C 0.462 177.983 177.584 -0.105 0.000 1.082 64 A CA 0.004 51.977 52.037 -0.107 0.000 0.785 64 A CB -0.163 18.792 19.000 -0.074 0.000 1.020 64 A HN 1.231 nan 8.150 nan 0.000 0.489 65 c N 0.994 119.537 118.600 -0.094 0.000 2.500 65 c HA 0.266 4.831 4.570 -0.008 0.000 0.367 65 c C 2.032 176.082 174.090 -0.066 0.000 1.283 65 c CA -0.542 55.737 56.329 -0.083 0.000 2.456 65 c CB 0.491 42.958 42.510 -0.073 0.000 2.457 65 c HN 1.044 nan 8.230 nan 0.000 0.632 66 K N 1.386 121.750 120.400 -0.061 0.000 2.152 66 K HA -0.150 4.165 4.320 -0.008 0.000 0.206 66 K C 1.455 178.029 176.600 -0.042 0.000 1.048 66 K CA 1.728 57.987 56.287 -0.046 0.000 0.933 66 K CB -0.136 32.341 32.500 -0.037 0.000 0.721 66 K HN 0.750 nan 8.250 nan 0.000 0.447 67 N N -0.471 118.200 118.700 -0.049 0.000 2.461 67 N HA -0.011 4.725 4.740 -0.008 0.000 0.188 67 N C 0.952 176.438 175.510 -0.039 0.000 1.134 67 N CA 1.003 54.026 53.050 -0.045 0.000 0.878 67 N CB 0.499 38.951 38.487 -0.057 0.000 0.972 67 N HN 0.224 nan 8.380 nan 0.000 0.456 68 G N -0.641 108.134 108.800 -0.041 0.000 2.199 68 G HA2 -0.320 3.635 3.960 -0.008 0.000 0.254 68 G HA3 -0.320 3.635 3.960 -0.008 0.000 0.254 68 G C -0.139 174.739 174.900 -0.037 0.000 0.982 68 G CA 0.248 45.326 45.100 -0.037 0.000 0.632 68 G HN 0.519 nan 8.290 nan 0.000 0.529 69 Q N 0.113 119.890 119.800 -0.039 0.000 2.474 69 Q HA 0.438 4.774 4.340 -0.008 0.000 0.256 69 Q C 1.520 177.490 176.000 -0.050 0.000 1.048 69 Q CA 0.910 56.693 55.803 -0.034 0.000 0.922 69 Q CB 0.453 29.176 28.738 -0.025 0.000 1.288 69 Q HN 0.522 nan 8.270 nan 0.000 0.484 70 T N -2.645 111.881 114.554 -0.046 0.000 3.174 70 T HA 0.052 4.398 4.350 -0.008 0.000 0.269 70 T C 0.368 175.003 174.700 -0.108 0.000 1.017 70 T CA -0.409 61.644 62.100 -0.079 0.000 0.899 70 T CB -0.089 68.742 68.868 -0.061 0.000 1.077 70 T HN 0.612 nan 8.240 nan 0.000 0.552 71 N N 0.673 119.338 118.700 -0.058 0.000 2.378 71 N HA 0.149 4.885 4.740 -0.008 0.000 0.243 71 N C -0.393 175.070 175.510 -0.078 0.000 1.137 71 N CA -0.435 52.618 53.050 0.006 0.000 0.862 71 N CB -0.782 37.785 38.487 0.134 0.000 1.116 71 N HN 0.295 nan 8.380 nan 0.000 0.499 72 c N 0.549 118.983 118.600 -0.276 0.000 2.365 72 c HA 0.578 5.144 4.570 -0.008 0.000 0.349 72 c C -0.630 173.103 174.090 -0.595 0.000 1.191 72 c CA -0.406 55.766 56.329 -0.263 0.000 2.114 72 c CB -0.233 42.174 42.510 -0.173 0.000 2.367 72 c HN 0.419 nan 8.230 nan 0.000 0.530 73 Y N 0.709 120.943 120.300 -0.110 0.000 2.457 73 Y HA 0.463 5.009 4.550 -0.008 0.000 0.343 73 Y C -0.033 175.787 175.900 -0.132 0.000 0.994 73 Y CA -0.451 57.580 58.100 -0.114 0.000 1.031 73 Y CB 1.173 39.557 38.460 -0.127 0.000 1.246 73 Y HN 0.611 nan 8.280 nan 0.000 0.449 74 Q N 2.121 121.920 119.800 -0.002 0.000 2.271 74 Q HA 0.484 4.819 4.340 -0.008 0.000 0.258 74 Q C -0.483 175.501 176.000 -0.026 0.000 0.936 74 Q CA -0.837 54.953 55.803 -0.022 0.000 0.909 74 Q CB 1.206 29.922 28.738 -0.036 0.000 1.253 74 Q HN 0.807 nan 8.270 nan 0.000 0.440 75 S N 3.189 118.905 115.700 0.026 0.000 2.549 75 S HA 0.027 4.493 4.470 -0.008 0.000 0.286 75 S C 0.410 175.132 174.600 0.203 0.000 1.314 75 S CA -0.338 57.886 58.200 0.041 0.000 1.062 75 S CB 0.347 63.599 63.200 0.087 0.000 0.865 75 S HN 0.654 nan 8.310 nan 0.000 0.498 76 Y N 2.190 122.580 120.300 0.150 0.000 2.242 76 Y HA 0.065 4.611 4.550 -0.008 0.000 0.291 76 Y C 1.698 177.743 175.900 0.241 0.000 1.137 76 Y CA 0.185 58.378 58.100 0.155 0.000 1.181 76 Y CB -0.841 37.674 38.460 0.091 0.000 0.989 76 Y HN 0.587 nan 8.280 nan 0.000 0.527 77 S N -0.409 115.476 115.700 0.308 0.000 2.687 77 S HA 0.354 4.819 4.470 -0.008 0.000 0.283 77 S C 0.297 174.828 174.600 -0.114 0.000 1.170 77 S CA -0.653 57.621 58.200 0.124 0.000 1.008 77 S CB 1.243 64.494 63.200 0.085 0.000 1.026 77 S HN 0.312 nan 8.310 nan 0.000 0.541 78 T N -0.024 114.352 114.554 -0.298 0.000 2.899 78 T HA 0.601 4.946 4.350 -0.008 0.000 0.295 78 T C -0.229 174.402 174.700 -0.115 0.000 1.033 78 T CA -0.486 61.401 62.100 -0.356 0.000 1.084 78 T CB 0.060 68.743 68.868 -0.308 0.000 0.979 78 T HN 0.472 nan 8.240 nan 0.000 0.532 79 M N 1.637 121.200 119.600 -0.061 0.000 2.572 79 M HA 0.369 4.845 4.480 -0.008 0.000 0.299 79 M C 0.085 176.403 176.300 0.029 0.000 1.205 79 M CA -0.918 54.387 55.300 0.009 0.000 0.876 79 M CB 2.628 35.255 32.600 0.044 0.000 1.728 79 M HN 0.767 nan 8.290 nan 0.000 0.458 80 S N 3.336 119.070 115.700 0.056 0.000 2.465 80 S HA 0.517 4.982 4.470 -0.008 0.000 0.280 80 S C -0.609 174.053 174.600 0.103 0.000 1.232 80 S CA -0.566 57.690 58.200 0.093 0.000 1.066 80 S CB -0.423 62.850 63.200 0.122 0.000 0.929 80 S HN 0.543 nan 8.310 nan 0.000 0.494 81 I N 1.945 122.565 120.570 0.083 0.000 3.042 81 I HA 0.723 4.888 4.170 -0.008 0.000 0.310 81 I C -0.815 175.335 176.117 0.055 0.000 1.117 81 I CA -0.784 60.513 61.300 -0.005 0.000 1.003 81 I CB 2.503 40.501 38.000 -0.003 0.000 1.228 81 I HN 0.321 nan 8.210 nan 0.000 0.443 82 T N 1.879 116.447 114.554 0.022 0.000 2.840 82 T HA 0.337 4.682 4.350 -0.008 0.000 0.287 82 T C -1.054 173.705 174.700 0.097 0.000 0.991 82 T CA -0.364 61.806 62.100 0.117 0.000 0.964 82 T CB 0.992 69.986 68.868 0.209 0.000 0.954 82 T HN 0.502 nan 8.240 nan 0.000 0.438 83 D N 2.007 122.453 120.400 0.076 0.000 2.277 83 D HA 0.341 4.976 4.640 -0.008 0.000 0.249 83 D C -0.406 175.959 176.300 0.109 0.000 1.134 83 D CA -0.194 53.839 54.000 0.055 0.000 0.863 83 D CB 0.982 41.814 40.800 0.054 0.000 1.143 83 D HN 0.492 nan 8.370 nan 0.000 0.458 84 c N 3.282 121.936 118.600 0.090 0.000 2.319 84 c HA 0.564 5.129 4.570 -0.008 0.000 0.323 84 c C 0.477 174.679 174.090 0.186 0.000 1.277 84 c CA -0.831 55.578 56.329 0.134 0.000 1.517 84 c CB 0.415 42.938 42.510 0.023 0.000 2.206 84 c HN 0.507 nan 8.230 nan 0.000 0.486 85 R N 2.060 122.724 120.500 0.274 0.000 2.575 85 R HA 0.350 4.686 4.340 -0.008 0.000 0.293 85 R C -0.378 176.068 176.300 0.243 0.000 0.983 85 R CA -0.338 55.910 56.100 0.247 0.000 0.887 85 R CB 1.161 31.539 30.300 0.130 0.000 1.184 85 R HN 0.890 nan 8.270 nan 0.000 0.445 86 E N 1.979 122.245 120.200 0.110 0.000 2.413 86 E HA -0.021 4.324 4.350 -0.008 0.000 0.263 86 E C -0.313 176.220 176.600 -0.111 0.000 1.015 86 E CA 0.153 56.411 56.400 -0.236 0.000 0.916 86 E CB 0.748 30.305 29.700 -0.237 0.000 0.947 86 E HN 0.642 nan 8.360 nan 0.000 0.440 87 T N 0.796 115.261 114.554 -0.148 0.000 2.813 87 T HA 0.215 4.560 4.350 -0.008 0.000 0.297 87 T C 1.235 175.898 174.700 -0.062 0.000 1.036 87 T CA -0.324 61.734 62.100 -0.070 0.000 1.044 87 T CB 1.432 70.265 68.868 -0.058 0.000 0.993 87 T HN 0.510 nan 8.240 nan 0.000 0.535 88 G N 0.020 108.800 108.800 -0.033 0.000 2.534 88 G HA2 -0.032 3.923 3.960 -0.008 0.000 0.217 88 G HA3 -0.032 3.923 3.960 -0.008 0.000 0.217 88 G C 1.465 176.348 174.900 -0.028 0.000 1.128 88 G CA 0.284 45.370 45.100 -0.025 0.000 0.784 88 G HN 0.683 nan 8.290 nan 0.000 0.542 89 S N -0.374 115.305 115.700 -0.034 0.000 2.524 89 S HA 0.192 4.658 4.470 -0.008 0.000 0.216 89 S C 1.336 175.911 174.600 -0.042 0.000 0.987 89 S CA -0.184 57.997 58.200 -0.031 0.000 0.909 89 S CB 0.176 63.361 63.200 -0.025 0.000 0.781 89 S HN 0.328 nan 8.310 nan 0.000 0.521 90 S N 2.267 117.926 115.700 -0.069 0.000 2.549 90 S HA 0.456 4.921 4.470 -0.008 0.000 0.286 90 S C -0.135 174.436 174.600 -0.048 0.000 1.314 90 S CA 0.046 58.193 58.200 -0.089 0.000 1.062 90 S CB 0.278 63.370 63.200 -0.181 0.000 0.865 90 S HN 0.471 nan 8.310 nan 0.000 0.498 91 K N 4.044 124.428 120.400 -0.026 0.000 2.482 91 K HA 0.406 4.722 4.320 -0.008 0.000 0.251 91 K C -1.031 175.599 176.600 0.051 0.000 0.936 91 K CA -0.776 55.523 56.287 0.020 0.000 0.791 91 K CB 0.724 33.233 32.500 0.015 0.000 1.213 91 K HN 0.780 nan 8.250 nan 0.000 0.428 92 Y N 4.190 124.474 120.300 -0.026 0.000 2.597 92 Y HA 0.265 4.814 4.550 -0.001 0.000 0.336 92 Y C -0.815 175.080 175.900 -0.008 0.000 1.216 92 Y CA -0.844 57.249 58.100 -0.012 0.000 1.463 92 Y CB 1.324 39.781 38.460 -0.004 0.000 1.303 92 Y HN 0.625 nan 8.280 nan 0.000 0.576 93 P HA 0.091 nan 4.420 nan 0.000 0.257 93 P C -0.537 176.556 177.300 -0.346 0.000 1.281 93 P CA 0.435 62.942 63.100 -0.989 0.000 0.826 93 P CB -0.392 30.692 31.700 -1.027 0.000 1.237 94 N N 0.537 119.127 118.700 -0.183 0.000 3.245 94 N HA 0.228 4.964 4.740 -0.008 0.000 0.296 94 N C 0.035 175.512 175.510 -0.056 0.000 1.254 94 N CA -0.398 52.596 53.050 -0.094 0.000 1.190 94 N CB -1.279 37.165 38.487 -0.071 0.000 1.460 94 N HN 0.160 nan 8.380 nan 0.000 0.538 95 c N 1.329 119.915 118.600 -0.023 0.000 2.629 95 c HA 0.703 5.269 4.570 -0.008 0.000 0.410 95 c C 1.114 175.161 174.090 -0.071 0.000 1.339 95 c CA -0.753 55.557 56.329 -0.032 0.000 1.810 95 c CB -1.055 41.533 42.510 0.129 0.000 2.549 95 c HN 0.856 nan 8.230 nan 0.000 0.589 96 A N 3.600 126.259 122.820 -0.268 0.000 2.371 96 A HA 0.853 5.168 4.320 -0.008 0.000 0.311 96 A C -1.393 175.935 177.584 -0.426 0.000 1.068 96 A CA -0.380 51.547 52.037 -0.185 0.000 0.744 96 A CB 0.794 19.739 19.000 -0.092 0.000 1.239 96 A HN 0.797 nan 8.150 nan 0.000 0.435 97 Y N 0.439 120.758 120.300 0.033 0.000 2.512 97 Y HA 0.594 5.138 4.550 -0.009 0.000 0.348 97 Y C 0.135 176.065 175.900 0.050 0.000 0.990 97 Y CA -0.856 57.271 58.100 0.045 0.000 1.033 97 Y CB 2.217 40.712 38.460 0.059 0.000 1.259 97 Y HN 0.665 nan 8.280 nan 0.000 0.461 98 K N 0.913 121.436 120.400 0.206 0.000 2.172 98 K HA 0.470 4.785 4.320 -0.008 0.000 0.276 98 K C -0.953 175.752 176.600 0.176 0.000 1.013 98 K CA -0.190 56.187 56.287 0.150 0.000 0.913 98 K CB 0.934 33.493 32.500 0.098 0.000 1.055 98 K HN 0.633 nan 8.250 nan 0.000 0.461 99 T N 3.641 118.285 114.554 0.150 0.000 2.767 99 T HA 0.370 4.716 4.350 -0.008 0.000 0.284 99 T C -0.873 173.889 174.700 0.103 0.000 0.973 99 T CA -0.453 61.740 62.100 0.154 0.000 0.996 99 T CB 0.977 69.946 68.868 0.168 0.000 0.927 99 T HN 0.572 nan 8.240 nan 0.000 0.456 100 T N 3.361 117.973 114.554 0.096 0.000 2.847 100 T HA 0.607 4.952 4.350 -0.008 0.000 0.291 100 T C 0.133 174.865 174.700 0.053 0.000 0.998 100 T CA -0.642 61.497 62.100 0.065 0.000 0.967 100 T CB 1.219 70.126 68.868 0.064 0.000 0.954 100 T HN 0.768 nan 8.240 nan 0.000 0.441 101 Q N 1.327 121.144 119.800 0.029 0.000 2.261 101 Q HA 0.851 5.186 4.340 -0.008 0.000 0.252 101 Q C -0.246 175.771 176.000 0.028 0.000 0.915 101 Q CA -0.682 55.132 55.803 0.019 0.000 0.915 101 Q CB 1.179 29.905 28.738 -0.019 0.000 1.204 101 Q HN 1.157 nan 8.270 nan 0.000 0.421 102 A N 1.977 124.820 122.820 0.038 0.000 2.609 102 A HA 0.782 5.097 4.320 -0.008 0.000 0.291 102 A C -1.302 176.303 177.584 0.035 0.000 1.096 102 A CA -0.818 51.240 52.037 0.036 0.000 0.684 102 A CB 1.587 20.613 19.000 0.044 0.000 1.282 102 A HN 0.715 nan 8.150 nan 0.000 0.412 103 N N 1.278 119.992 118.700 0.023 0.000 2.518 103 N HA 0.441 5.177 4.740 -0.008 0.000 0.254 103 N C -1.230 174.273 175.510 -0.011 0.000 0.979 103 N CA -0.135 52.919 53.050 0.006 0.000 0.930 103 N CB 1.503 39.987 38.487 -0.005 0.000 1.152 103 N HN 0.565 nan 8.380 nan 0.000 0.505 104 K N 0.418 120.812 120.400 -0.011 0.000 2.509 104 K HA 0.385 4.700 4.320 -0.008 0.000 0.266 104 K C -0.685 175.885 176.600 -0.051 0.000 0.987 104 K CA -0.768 55.515 56.287 -0.007 0.000 0.868 104 K CB 2.111 34.657 32.500 0.077 0.000 1.421 104 K HN 0.386 nan 8.250 nan 0.000 0.444 105 H N 1.526 120.632 119.070 0.060 0.000 2.707 105 H HA 0.190 4.741 4.556 -0.008 0.000 0.359 105 H C 0.083 175.436 175.328 0.042 0.000 1.113 105 H CA 0.234 56.313 56.048 0.051 0.000 1.422 105 H CB 0.568 30.353 29.762 0.040 0.000 1.443 105 H HN 0.463 nan 8.280 nan 0.000 0.591 106 I N 0.036 120.685 120.570 0.132 0.000 2.648 106 I HA 0.527 4.693 4.170 -0.008 0.000 0.304 106 I C -0.594 175.461 176.117 -0.103 0.000 1.009 106 I CA -0.998 60.311 61.300 0.015 0.000 1.114 106 I CB 1.794 39.861 38.000 0.111 0.000 1.293 106 I HN 0.312 nan 8.210 nan 0.000 0.449 107 I N 5.817 126.199 120.570 -0.314 0.000 2.418 107 I HA 0.525 4.691 4.170 -0.008 0.000 0.287 107 I C -0.431 175.448 176.117 -0.398 0.000 1.008 107 I CA -0.928 60.210 61.300 -0.270 0.000 1.104 107 I CB 1.952 39.823 38.000 -0.214 0.000 1.264 107 I HN 0.564 nan 8.210 nan 0.000 0.438 108 V N 2.614 122.399 119.914 -0.216 0.000 2.914 108 V HA 0.931 5.046 4.120 -0.008 0.000 0.314 108 V C -0.163 175.881 176.094 -0.084 0.000 1.084 108 V CA -0.773 61.421 62.300 -0.176 0.000 0.963 108 V CB 1.736 33.459 31.823 -0.166 0.000 1.025 108 V HN 0.745 nan 8.190 nan 0.000 0.432 109 A N 1.789 124.577 122.820 -0.052 0.000 2.309 109 A HA 0.769 5.084 4.320 -0.008 0.000 0.298 109 A C -0.099 177.416 177.584 -0.114 0.000 1.165 109 A CA -0.322 51.709 52.037 -0.009 0.000 0.821 109 A CB 0.476 19.532 19.000 0.092 0.000 1.102 109 A HN 1.174 nan 8.150 nan 0.000 0.500 110 c N 1.505 120.020 118.600 -0.142 0.000 2.493 110 c HA 0.880 5.446 4.570 -0.008 0.000 0.326 110 c C -0.072 173.739 174.090 -0.466 0.000 1.200 110 c CA -0.388 55.643 56.329 -0.496 0.000 1.739 110 c CB 0.758 42.695 42.510 -0.956 0.000 2.300 110 c HN 1.009 nan 8.230 nan 0.000 0.500 111 E N 1.156 121.090 120.200 -0.443 0.000 2.401 111 E HA 0.598 4.943 4.350 -0.008 0.000 0.280 111 E C -0.324 176.285 176.600 0.016 0.000 1.039 111 E CA -0.137 56.223 56.400 -0.065 0.000 0.814 111 E CB 1.356 31.061 29.700 0.009 0.000 1.275 111 E HN 1.616 nan 8.360 nan 0.000 0.448 112 G N 1.366 110.266 108.800 0.168 0.000 2.728 112 G HA2 -0.113 3.842 3.960 -0.008 0.000 0.294 112 G HA3 -0.113 3.842 3.960 -0.008 0.000 0.294 112 G C -1.159 173.828 174.900 0.145 0.000 1.342 112 G CA -0.280 44.888 45.100 0.114 0.000 0.866 112 G HN 0.775 nan 8.290 nan 0.000 0.534 113 N N 1.301 120.046 118.700 0.075 0.000 2.540 113 N HA 0.634 5.370 4.740 -0.008 0.000 0.275 113 N C -1.488 174.042 175.510 0.034 0.000 1.053 113 N CA -1.022 52.062 53.050 0.058 0.000 0.876 113 N CB 1.162 39.669 38.487 0.034 0.000 1.284 113 N HN 0.728 nan 8.380 nan 0.000 0.518 114 P HA 0.144 nan 4.420 nan 0.000 0.274 114 P C -1.087 176.259 177.300 0.077 0.000 1.237 114 P CA -0.221 62.906 63.100 0.045 0.000 0.793 114 P CB 0.602 32.313 31.700 0.019 0.000 0.977 115 Y N 2.358 122.617 120.300 -0.069 0.000 2.556 115 Y HA 0.375 4.921 4.550 -0.007 0.000 0.352 115 Y C -0.017 175.807 175.900 -0.127 0.000 1.006 115 Y CA -0.359 57.687 58.100 -0.090 0.000 1.277 115 Y CB -0.113 38.290 38.460 -0.095 0.000 1.136 115 Y HN 0.264 nan 8.280 nan 0.000 0.523 116 V N 3.950 123.678 119.914 -0.309 0.000 3.130 116 V HA 0.752 4.867 4.120 -0.008 0.000 0.310 116 V C -2.973 172.847 176.094 -0.457 0.000 1.158 116 V CA -3.322 58.784 62.300 -0.323 0.000 1.029 116 V CB 1.958 33.666 31.823 -0.191 0.000 1.057 116 V HN 0.474 nan 8.190 nan 0.000 0.436 117 P HA 0.274 nan 4.420 nan 0.000 0.268 117 P C 0.495 177.314 177.300 -0.802 0.000 1.204 117 P CA 0.342 62.962 63.100 -0.800 0.000 0.768 117 P CB 0.979 31.905 31.700 -1.289 0.000 0.842 118 V N -0.408 119.175 119.914 -0.551 0.000 3.548 118 V HA 0.341 4.457 4.120 -0.008 0.000 0.279 118 V C 0.140 175.939 176.094 -0.492 0.000 1.446 118 V CA 0.524 62.569 62.300 -0.425 0.000 1.023 118 V CB -0.478 31.119 31.823 -0.376 0.000 0.820 118 V HN 0.463 nan 8.190 nan 0.000 0.438 119 H N -0.304 118.832 119.070 0.109 0.000 2.996 119 H HA 0.474 5.026 4.556 -0.008 0.000 0.368 119 H C -1.919 173.574 175.328 0.274 0.000 1.185 119 H CA -0.745 55.463 56.048 0.266 0.000 1.160 119 H CB 2.494 32.327 29.762 0.117 0.000 1.820 119 H HN 0.241 nan 8.280 nan 0.000 0.547 120 F N 2.896 122.979 119.950 0.222 0.000 2.391 120 F HA 0.109 4.632 4.527 -0.006 0.000 0.359 120 F C 1.186 176.980 175.800 -0.010 0.000 1.122 120 F CA -0.114 57.864 58.000 -0.037 0.000 1.120 120 F CB 0.534 39.124 39.000 -0.682 0.000 1.142 120 F HN 0.565 nan 8.300 nan 0.000 0.483 121 D N 3.902 124.066 120.400 -0.394 0.000 2.214 121 D HA 0.222 4.857 4.640 -0.008 0.000 0.217 121 D C -0.116 176.062 176.300 -0.204 0.000 0.973 121 D CA 1.047 54.920 54.000 -0.212 0.000 0.880 121 D CB 0.601 41.286 40.800 -0.191 0.000 1.031 121 D HN 0.558 nan 8.370 nan 0.000 0.468 122 A N -0.423 122.131 122.820 -0.444 0.000 2.566 122 A HA 0.484 4.800 4.320 -0.008 0.000 0.290 122 A C -1.155 176.334 177.584 -0.160 0.000 1.071 122 A CA -0.225 51.729 52.037 -0.137 0.000 0.658 122 A CB 1.080 20.039 19.000 -0.068 0.000 1.285 122 A HN 0.155 nan 8.150 nan 0.000 0.427 123 S N -0.289 115.483 115.700 0.119 0.000 2.503 123 S HA 0.852 5.317 4.470 -0.008 0.000 0.301 123 S C -0.541 174.118 174.600 0.097 0.000 1.087 123 S CA -0.311 57.973 58.200 0.140 0.000 1.042 123 S CB 1.439 64.792 63.200 0.255 0.000 1.043 123 S HN 2.179 nan 8.310 nan 0.000 0.489 124 V N 0.000 119.979 119.914 0.108 0.000 2.409 124 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 124 V CA 0.000 62.361 62.300 0.102 0.000 1.235 124 V CB 0.000 31.853 31.823 0.049 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556