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 2w5m_1_A 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 0.000 176.612 176.600 0.019 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.509 32.500 0.016 0.000 1.064 2 E N 2.009 122.222 120.200 0.021 0.000 2.417 2 E HA 0.062 4.411 4.350 -0.003 0.000 0.261 2 E C 0.274 176.893 176.600 0.032 0.000 1.000 2 E CA 0.278 56.693 56.400 0.026 0.000 0.919 2 E CB 0.494 30.209 29.700 0.025 0.000 0.955 2 E HN 0.610 nan 8.360 nan 0.000 0.455 3 T N 1.462 116.038 114.554 0.036 0.000 2.813 3 T HA 0.276 4.625 4.350 -0.003 0.000 0.297 3 T C 1.231 175.964 174.700 0.056 0.000 1.036 3 T CA -0.187 61.938 62.100 0.041 0.000 1.044 3 T CB 1.548 70.439 68.868 0.038 0.000 0.993 3 T HN 0.493 nan 8.240 nan 0.000 0.535 4 A N 1.494 124.349 122.820 0.058 0.000 1.933 4 A HA 0.182 4.501 4.320 -0.003 0.000 0.218 4 A C 2.671 180.323 177.584 0.113 0.000 1.175 4 A CA 1.753 53.839 52.037 0.081 0.000 0.628 4 A CB -1.537 17.502 19.000 0.065 0.000 0.814 4 A HN 1.258 nan 8.150 nan 0.000 0.444 5 A N -0.105 122.763 122.820 0.081 0.000 1.902 5 A HA 0.129 4.447 4.320 -0.003 0.000 0.217 5 A C 2.493 180.167 177.584 0.150 0.000 1.181 5 A CA 2.171 54.264 52.037 0.094 0.000 0.623 5 A CB -0.980 18.044 19.000 0.040 0.000 0.818 5 A HN 1.068 nan 8.150 nan 0.000 0.443 6 A N -0.477 122.406 122.820 0.106 0.000 1.930 6 A HA -0.115 4.203 4.320 -0.003 0.000 0.217 6 A C 2.112 179.756 177.584 0.100 0.000 1.175 6 A CA 1.849 53.944 52.037 0.096 0.000 0.627 6 A CB -0.414 18.623 19.000 0.061 0.000 0.815 6 A HN 0.555 nan 8.150 nan 0.000 0.443 7 K N -1.333 119.128 120.400 0.101 0.000 2.097 7 K HA -0.170 4.148 4.320 -0.003 0.000 0.206 7 K C 1.768 178.424 176.600 0.093 0.000 1.049 7 K CA 1.640 57.972 56.287 0.075 0.000 0.933 7 K CB -0.332 32.215 32.500 0.078 0.000 0.717 7 K HN 0.426 nan 8.250 nan 0.000 0.442 8 F N 2.219 122.209 119.950 0.067 0.000 2.134 8 F HA -0.181 4.345 4.527 -0.002 0.000 0.299 8 F C 1.820 177.684 175.800 0.108 0.000 1.097 8 F CA 1.746 59.833 58.000 0.144 0.000 1.264 8 F CB 0.054 39.144 39.000 0.149 0.000 1.001 8 F HN 0.130 nan 8.300 nan 0.000 0.479 9 E N -0.071 120.262 120.200 0.222 0.000 2.072 9 E HA -0.247 4.102 4.350 -0.003 0.000 0.191 9 E C 2.307 178.907 176.600 0.000 0.000 0.985 9 E CA 1.120 57.596 56.400 0.126 0.000 0.801 9 E CB -0.366 29.426 29.700 0.154 0.000 0.750 9 E HN 0.429 nan 8.360 nan 0.000 0.452 10 R N 1.185 121.677 120.500 -0.015 0.000 2.073 10 R HA -0.165 4.173 4.340 -0.003 0.000 0.234 10 R C 2.229 178.463 176.300 -0.111 0.000 1.134 10 R CA 1.557 57.633 56.100 -0.039 0.000 0.952 10 R CB 0.045 30.326 30.300 -0.031 0.000 0.850 10 R HN 0.185 nan 8.270 nan 0.000 0.433 11 Q N -1.421 118.193 119.800 -0.310 0.000 2.172 11 Q HA -0.106 4.232 4.340 -0.003 0.000 0.200 11 Q C 0.941 176.381 176.000 -0.935 0.000 0.964 11 Q CA 0.948 56.354 55.803 -0.661 0.000 0.855 11 Q CB 0.347 28.477 28.738 -1.014 0.000 0.918 11 Q HN 0.600 nan 8.270 nan 0.000 0.444 12 H N -2.339 116.445 119.070 -0.476 0.000 3.535 12 H HA 0.256 4.811 4.556 -0.002 0.000 0.260 12 H C 0.023 175.181 175.328 -0.283 0.000 1.173 12 H CA 0.000 55.665 56.048 -0.639 0.000 1.168 12 H CB 0.958 30.077 29.762 -1.072 0.000 1.568 12 H HN 0.073 nan 8.280 nan 0.000 0.602 13 M N 1.408 121.010 119.600 0.004 0.000 2.205 13 M HA 0.232 4.711 4.480 -0.003 0.000 0.344 13 M C -0.615 175.766 176.300 0.135 0.000 1.085 13 M CA -0.302 55.050 55.300 0.085 0.000 1.001 13 M CB 1.761 34.422 32.600 0.102 0.000 1.626 13 M HN -0.036 nan 8.290 nan 0.000 0.442 14 D N 1.234 121.705 120.400 0.118 0.000 2.517 14 D HA 0.314 4.952 4.640 -0.003 0.000 0.263 14 D C -0.021 176.396 176.300 0.195 0.000 1.233 14 D CA -0.037 54.040 54.000 0.128 0.000 0.849 14 D CB 0.803 41.687 40.800 0.140 0.000 1.261 14 D HN 0.418 nan 8.370 nan 0.000 0.516 15 S N -0.219 115.558 115.700 0.129 0.000 2.562 15 S HA -0.032 4.437 4.470 -0.003 0.000 0.221 15 S C 1.851 176.506 174.600 0.093 0.000 0.975 15 S CA 0.024 58.296 58.200 0.119 0.000 0.918 15 S CB 0.259 63.512 63.200 0.087 0.000 0.772 15 S HN 0.351 nan 8.310 nan 0.000 0.531 16 S N 0.978 116.728 115.700 0.083 0.000 2.383 16 S HA -0.025 4.443 4.470 -0.003 0.000 0.227 16 S C 1.147 175.760 174.600 0.021 0.000 1.026 16 S CA 0.896 59.123 58.200 0.044 0.000 0.981 16 S CB -0.034 63.184 63.200 0.029 0.000 0.818 16 S HN 0.555 nan 8.310 nan 0.000 0.472 17 T N -0.382 114.182 114.554 0.016 0.000 2.885 17 T HA 0.614 4.962 4.350 -0.003 0.000 0.285 17 T C 1.048 175.629 174.700 -0.197 0.000 1.019 17 T CA -0.012 62.024 62.100 -0.107 0.000 1.010 17 T CB 1.489 70.251 68.868 -0.177 0.000 1.022 17 T HN 0.101 nan 8.240 nan 0.000 0.466 18 S N 2.011 117.597 115.700 -0.191 0.000 2.406 18 S HA 0.538 5.006 4.470 -0.003 0.000 0.228 18 S C 0.964 175.392 174.600 -0.287 0.000 1.020 18 S CA 1.129 59.237 58.200 -0.154 0.000 0.965 18 S CB -0.198 62.946 63.200 -0.093 0.000 0.798 18 S HN 1.191 nan 8.310 nan 0.000 0.488 19 A N -0.921 121.592 122.820 -0.512 0.000 2.529 19 A HA 0.803 5.121 4.320 -0.003 0.000 0.296 19 A C -0.446 176.676 177.584 -0.772 0.000 1.205 19 A CA -0.168 51.529 52.037 -0.568 0.000 0.671 19 A CB -0.105 18.749 19.000 -0.244 0.000 1.301 19 A HN 1.321 nan 8.150 nan 0.000 0.450 20 A N 0.349 122.840 122.820 -0.548 0.000 2.537 20 A HA 0.503 4.821 4.320 -0.003 0.000 0.260 20 A C 1.457 178.780 177.584 -0.436 0.000 1.082 20 A CA 0.981 52.625 52.037 -0.655 0.000 0.765 20 A CB -1.051 17.744 19.000 -0.341 0.000 1.019 20 A HN 2.235 nan 8.150 nan 0.000 0.507 21 S N 2.227 117.668 115.700 -0.431 0.000 2.398 21 S HA 0.256 4.724 4.470 -0.003 0.000 0.220 21 S C 1.337 175.903 174.600 -0.056 0.000 1.038 21 S CA 2.294 60.416 58.200 -0.131 0.000 1.080 21 S CB -0.491 62.738 63.200 0.049 0.000 1.039 21 S HN 1.989 nan 8.310 nan 0.000 0.419 22 S N -1.148 114.570 115.700 0.031 0.000 2.720 22 S HA 0.618 5.087 4.470 -0.003 0.000 0.287 22 S C 1.045 175.689 174.600 0.074 0.000 1.168 22 S CA 0.500 58.723 58.200 0.039 0.000 0.832 22 S CB 0.279 63.505 63.200 0.043 0.000 1.166 22 S HN 0.883 nan 8.310 nan 0.000 0.493 23 S N 0.425 116.158 115.700 0.054 0.000 2.423 23 S HA -0.176 4.292 4.470 -0.003 0.000 0.238 23 S C 1.217 175.870 174.600 0.088 0.000 1.028 23 S CA 2.096 60.335 58.200 0.065 0.000 1.000 23 S CB -0.411 62.815 63.200 0.043 0.000 0.797 23 S HN 0.711 nan 8.310 nan 0.000 0.487 24 N N -0.018 118.731 118.700 0.082 0.000 2.353 24 N HA 0.121 4.860 4.740 -0.003 0.000 0.185 24 N C 1.056 176.615 175.510 0.082 0.000 1.098 24 N CA -0.022 53.072 53.050 0.072 0.000 0.872 24 N CB -0.441 38.069 38.487 0.038 0.000 0.970 24 N HN 0.516 nan 8.380 nan 0.000 0.467 25 Y N 0.396 120.690 120.300 -0.010 0.000 2.062 25 Y HA -0.412 4.136 4.550 -0.003 0.000 0.276 25 Y C 2.144 178.016 175.900 -0.047 0.000 1.189 25 Y CA 1.954 60.030 58.100 -0.040 0.000 1.130 25 Y CB -0.671 37.767 38.460 -0.037 0.000 0.959 25 Y HN 0.158 nan 8.280 nan 0.000 0.499 26 c N 0.652 119.294 118.600 0.070 0.000 2.440 26 c HA -0.165 4.403 4.570 -0.003 0.000 0.278 26 c C 2.507 176.545 174.090 -0.086 0.000 1.295 26 c CA 1.125 57.434 56.329 -0.033 0.000 1.738 26 c CB -1.396 41.199 42.510 0.141 0.000 1.987 26 c HN 0.645 nan 8.230 nan 0.000 0.492 27 N N 0.711 119.443 118.700 0.053 0.000 2.069 27 N HA -0.171 4.568 4.740 -0.003 0.000 0.191 27 N C 1.872 177.362 175.510 -0.033 0.000 1.031 27 N CA 1.174 54.276 53.050 0.088 0.000 0.852 27 N CB -0.671 37.870 38.487 0.089 0.000 1.018 27 N HN 0.594 nan 8.380 nan 0.000 0.423 28 Q N 0.115 119.847 119.800 -0.113 0.000 2.079 28 Q HA -0.007 4.331 4.340 -0.003 0.000 0.200 28 Q C 1.718 177.576 176.000 -0.238 0.000 0.974 28 Q CA 0.934 56.645 55.803 -0.154 0.000 0.840 28 Q CB 0.029 28.670 28.738 -0.161 0.000 0.898 28 Q HN 0.267 nan 8.270 nan 0.000 0.430 29 M N -0.305 119.049 119.600 -0.411 0.000 2.200 29 M HA -0.068 4.410 4.480 -0.003 0.000 0.265 29 M C 2.100 178.238 176.300 -0.270 0.000 1.066 29 M CA 0.918 55.898 55.300 -0.534 0.000 1.127 29 M CB -0.650 31.263 32.600 -1.144 0.000 1.379 29 M HN 0.218 nan 8.290 nan 0.000 0.420 30 M N 0.406 119.882 119.600 -0.207 0.000 2.175 30 M HA -0.138 4.341 4.480 -0.003 0.000 0.264 30 M C 2.526 178.780 176.300 -0.076 0.000 1.063 30 M CA 1.892 57.098 55.300 -0.158 0.000 1.119 30 M CB -1.585 30.733 32.600 -0.470 0.000 1.377 30 M HN 0.332 nan 8.290 nan 0.000 0.415 31 K N 0.770 121.133 120.400 -0.062 0.000 2.031 31 K HA -0.070 4.248 4.320 -0.003 0.000 0.205 31 K C 2.073 178.646 176.600 -0.046 0.000 1.049 31 K CA 1.925 58.195 56.287 -0.028 0.000 0.939 31 K CB -1.511 30.976 32.500 -0.022 0.000 0.717 31 K HN 0.588 nan 8.250 nan 0.000 0.438 32 S N 0.282 115.934 115.700 -0.081 0.000 2.423 32 S HA -0.091 4.377 4.470 -0.003 0.000 0.231 32 S C 1.745 176.307 174.600 -0.063 0.000 1.014 32 S CA 0.645 58.798 58.200 -0.079 0.000 0.965 32 S CB -0.065 63.068 63.200 -0.111 0.000 0.785 32 S HN 0.462 nan 8.310 nan 0.000 0.495 33 R N 1.748 122.214 120.500 -0.058 0.000 2.335 33 R HA 0.251 4.589 4.340 -0.003 0.000 0.223 33 R C -0.127 176.159 176.300 -0.024 0.000 0.940 33 R CA 0.063 56.147 56.100 -0.027 0.000 1.086 33 R CB -1.118 29.200 30.300 0.030 0.000 1.073 33 R HN 0.482 nan 8.270 nan 0.000 0.504 34 N N 0.442 119.130 118.700 -0.020 0.000 2.747 34 N HA -0.178 4.560 4.740 -0.003 0.000 0.249 34 N C 0.312 175.821 175.510 -0.002 0.000 1.107 34 N CA 0.577 53.624 53.050 -0.006 0.000 0.707 34 N CB -1.596 36.888 38.487 -0.005 0.000 1.054 34 N HN 0.301 nan 8.380 nan 0.000 0.555 35 L N -0.347 120.871 121.223 -0.009 0.000 2.607 35 L HA 0.103 4.441 4.340 -0.003 0.000 0.228 35 L C 1.643 178.544 176.870 0.053 0.000 1.123 35 L CA 1.223 56.055 54.840 -0.014 0.000 0.890 35 L CB 0.092 42.104 42.059 -0.078 0.000 1.103 35 L HN 0.301 nan 8.230 nan 0.000 0.468 36 T N -6.359 108.248 114.554 0.089 0.000 3.145 36 T HA 0.205 4.553 4.350 -0.003 0.000 0.281 36 T C 1.561 176.391 174.700 0.216 0.000 1.003 36 T CA 0.402 62.606 62.100 0.174 0.000 0.901 36 T CB 0.492 69.462 68.868 0.171 0.000 1.112 36 T HN 0.127 nan 8.240 nan 0.000 0.535 37 K N 2.565 123.056 120.400 0.152 0.000 2.062 37 K HA -0.043 4.276 4.320 -0.003 0.000 0.205 37 K C 1.852 178.601 176.600 0.249 0.000 1.051 37 K CA 1.685 58.066 56.287 0.157 0.000 0.941 37 K CB -0.984 31.563 32.500 0.080 0.000 0.719 37 K HN 0.742 nan 8.250 nan 0.000 0.440 38 D N -0.853 119.640 120.400 0.154 0.000 2.380 38 D HA 0.020 4.659 4.640 -0.003 0.000 0.212 38 D C 0.851 177.029 176.300 -0.203 0.000 1.021 38 D CA 0.389 54.409 54.000 0.033 0.000 0.884 38 D CB 0.153 40.949 40.800 -0.006 0.000 1.001 38 D HN 0.609 nan 8.370 nan 0.000 0.506 39 R N -1.237 119.209 120.500 -0.090 0.000 2.741 39 R HA 0.426 4.764 4.340 -0.003 0.000 0.274 39 R C -1.573 174.805 176.300 0.131 0.000 1.029 39 R CA -0.807 55.162 56.100 -0.219 0.000 0.880 39 R CB 0.361 30.545 30.300 -0.193 0.000 1.264 39 R HN -0.096 nan 8.270 nan 0.000 0.465 40 c N 2.071 120.776 118.600 0.174 0.000 2.383 40 c HA 0.244 4.813 4.570 -0.003 0.000 0.350 40 c C 0.609 174.805 174.090 0.177 0.000 1.173 40 c CA -0.335 56.129 56.329 0.225 0.000 1.645 40 c CB -0.842 41.763 42.510 0.158 0.000 2.221 40 c HN 0.654 nan 8.230 nan 0.000 0.528 41 K N 5.583 126.092 120.400 0.182 0.000 2.466 41 K HA -0.005 4.313 4.320 -0.003 0.000 0.278 41 K C -1.100 175.627 176.600 0.212 0.000 1.048 41 K CA -0.511 55.852 56.287 0.127 0.000 1.088 41 K CB 0.805 33.334 32.500 0.049 0.000 0.884 41 K HN 0.403 nan 8.250 nan 0.000 0.478 42 P HA -0.081 nan 4.420 nan 0.000 0.220 42 P C -0.182 177.227 177.300 0.183 0.000 1.152 42 P CA 0.644 63.832 63.100 0.147 0.000 0.812 42 P CB 0.072 31.816 31.700 0.074 0.000 0.792 43 V N -3.222 116.762 119.914 0.117 0.000 2.932 43 V HA 0.753 4.872 4.120 -0.003 0.000 0.307 43 V C -1.329 174.751 176.094 -0.023 0.000 1.147 43 V CA -1.148 61.195 62.300 0.072 0.000 0.951 43 V CB 1.741 33.596 31.823 0.054 0.000 1.031 43 V HN -0.059 nan 8.190 nan 0.000 0.426 44 N N 0.799 119.432 118.700 -0.112 0.000 2.371 44 N HA 0.672 5.410 4.740 -0.003 0.000 0.280 44 N C -1.194 174.080 175.510 -0.392 0.000 1.084 44 N CA -0.160 52.723 53.050 -0.280 0.000 0.892 44 N CB 2.708 40.936 38.487 -0.431 0.000 1.653 44 N HN 0.912 nan 8.380 nan 0.000 0.480 45 T N 2.550 116.773 114.554 -0.553 0.000 2.797 45 T HA 0.519 4.867 4.350 -0.003 0.000 0.279 45 T C -0.960 173.286 174.700 -0.755 0.000 0.991 45 T CA -0.129 61.583 62.100 -0.647 0.000 0.979 45 T CB 0.173 68.438 68.868 -1.005 0.000 0.943 45 T HN 0.240 nan 8.240 nan 0.000 0.444 46 F N 1.733 121.510 119.950 -0.289 0.000 2.443 46 F HA 0.571 5.096 4.527 -0.003 0.000 0.335 46 F C 0.090 175.619 175.800 -0.452 0.000 1.104 46 F CA -0.990 56.831 58.000 -0.297 0.000 1.013 46 F CB 1.394 40.313 39.000 -0.135 0.000 1.136 46 F HN 0.166 nan 8.300 nan 0.000 0.470 47 V N 3.331 123.125 119.914 -0.200 0.000 2.398 47 V HA 0.250 4.369 4.120 -0.003 0.000 0.286 47 V C -0.283 175.667 176.094 -0.241 0.000 1.026 47 V CA -0.844 61.336 62.300 -0.200 0.000 0.868 47 V CB 1.082 32.915 31.823 0.016 0.000 0.982 47 V HN 0.619 nan 8.190 nan 0.000 0.443 48 H N 4.165 123.278 119.070 0.071 0.000 2.508 48 H HA 0.525 5.079 4.556 -0.003 0.000 0.224 48 H C -0.278 175.077 175.328 0.044 0.000 1.723 48 H CA -0.246 55.828 56.048 0.044 0.000 1.251 48 H CB 0.328 30.088 29.762 -0.003 0.000 1.627 48 H HN 0.633 nan 8.280 nan 0.000 0.543 49 E N 0.667 120.941 120.200 0.124 0.000 2.433 49 E HA 0.210 4.558 4.350 -0.003 0.000 0.273 49 E C -0.059 176.598 176.600 0.095 0.000 0.950 49 E CA -0.803 55.658 56.400 0.101 0.000 0.796 49 E CB 1.990 31.744 29.700 0.090 0.000 1.330 49 E HN 0.381 nan 8.360 nan 0.000 0.455 50 S N 0.163 115.910 115.700 0.079 0.000 2.573 50 S HA 0.016 4.485 4.470 -0.003 0.000 0.277 50 S C 1.212 175.861 174.600 0.082 0.000 1.346 50 S CA -0.485 57.758 58.200 0.072 0.000 1.034 50 S CB 0.559 63.793 63.200 0.056 0.000 0.879 50 S HN 0.543 nan 8.310 nan 0.000 0.528 51 L N 2.669 123.942 121.223 0.082 0.000 2.042 51 L HA -0.004 4.334 4.340 -0.003 0.000 0.210 51 L C 2.616 179.526 176.870 0.067 0.000 1.076 51 L CA 2.431 57.325 54.840 0.091 0.000 0.749 51 L CB -1.539 40.572 42.059 0.086 0.000 0.893 51 L HN 0.967 nan 8.230 nan 0.000 0.432 52 A N -0.928 121.923 122.820 0.051 0.000 1.908 52 A HA -0.237 4.081 4.320 -0.003 0.000 0.218 52 A C 2.008 179.613 177.584 0.036 0.000 1.181 52 A CA 1.947 54.006 52.037 0.036 0.000 0.627 52 A CB -0.840 18.179 19.000 0.032 0.000 0.818 52 A HN 0.519 nan 8.150 nan 0.000 0.445 53 D N -0.482 119.946 120.400 0.047 0.000 2.144 53 D HA -0.087 4.551 4.640 -0.003 0.000 0.199 53 D C 2.033 178.362 176.300 0.048 0.000 0.984 53 D CA 1.392 55.422 54.000 0.050 0.000 0.834 53 D CB -0.260 40.575 40.800 0.058 0.000 0.955 53 D HN 0.237 nan 8.370 nan 0.000 0.465 54 V N 0.553 120.505 119.914 0.064 0.000 2.407 54 V HA -0.188 3.930 4.120 -0.003 0.000 0.245 54 V C 2.347 178.437 176.094 -0.006 0.000 1.041 54 V CA 1.319 63.661 62.300 0.069 0.000 1.040 54 V CB -0.498 31.423 31.823 0.164 0.000 0.671 54 V HN 0.163 nan 8.190 nan 0.000 0.455 55 Q N 0.184 119.975 119.800 -0.015 0.000 2.181 55 Q HA -0.159 4.180 4.340 -0.003 0.000 0.205 55 Q C 2.329 178.283 176.000 -0.076 0.000 0.980 55 Q CA 1.627 57.386 55.803 -0.073 0.000 0.862 55 Q CB -0.419 28.294 28.738 -0.042 0.000 0.905 55 Q HN 0.672 nan 8.270 nan 0.000 0.429 56 A N 0.295 123.095 122.820 -0.033 0.000 2.070 56 A HA -0.106 4.213 4.320 -0.003 0.000 0.220 56 A C 2.201 179.754 177.584 -0.051 0.000 1.159 56 A CA 0.928 52.950 52.037 -0.025 0.000 0.656 56 A CB -0.381 18.627 19.000 0.014 0.000 0.800 56 A HN 0.218 nan 8.150 nan 0.000 0.453 57 V N -0.907 118.965 119.914 -0.070 0.000 2.594 57 V HA -0.284 3.834 4.120 -0.003 0.000 0.253 57 V C 2.286 178.270 176.094 -0.183 0.000 1.069 57 V CA 1.700 63.946 62.300 -0.091 0.000 1.082 57 V CB -1.154 30.628 31.823 -0.068 0.000 0.680 57 V HN 0.713 nan 8.190 nan 0.000 0.469 58 c N -0.181 118.249 118.600 -0.283 0.000 2.443 58 c HA -0.039 4.529 4.570 -0.003 0.000 0.290 58 c C 2.326 176.059 174.090 -0.595 0.000 1.476 58 c CA 0.954 56.934 56.329 -0.581 0.000 1.772 58 c CB -1.394 40.829 42.510 -0.479 0.000 1.714 58 c HN 0.534 nan 8.230 nan 0.000 0.562 59 S N -0.590 114.952 115.700 -0.264 0.000 2.663 59 S HA 0.129 4.597 4.470 -0.003 0.000 0.243 59 S C 0.769 175.373 174.600 0.005 0.000 1.009 59 S CA -0.170 57.956 58.200 -0.123 0.000 0.988 59 S CB 0.192 63.370 63.200 -0.036 0.000 0.896 59 S HN 0.683 nan 8.310 nan 0.000 0.502 60 Q N 1.302 121.083 119.800 -0.033 0.000 3.028 60 Q HA 0.341 4.680 4.340 -0.003 0.000 0.204 60 Q C 0.111 176.077 176.000 -0.057 0.000 1.155 60 Q CA -0.656 55.088 55.803 -0.098 0.000 0.447 60 Q CB 0.289 28.789 28.738 -0.398 0.000 5.412 60 Q HN 0.069 nan 8.270 nan 0.000 0.322 61 K N 2.225 122.391 120.400 -0.390 0.000 2.349 61 K HA 0.038 4.356 4.320 -0.003 0.000 0.289 61 K C -0.554 176.031 176.600 -0.025 0.000 1.064 61 K CA 0.067 56.271 56.287 -0.138 0.000 0.947 61 K CB 0.184 32.544 32.500 -0.233 0.000 1.007 61 K HN 0.404 nan 8.250 nan 0.000 0.478 62 N N 4.032 122.735 118.700 0.005 0.000 2.442 62 N HA 0.088 4.827 4.740 -0.003 0.000 0.265 62 N C -0.702 174.677 175.510 -0.218 0.000 1.138 62 N CA -0.445 52.461 53.050 -0.239 0.000 0.956 62 N CB 0.731 39.142 38.487 -0.126 0.000 1.067 62 N HN 0.365 nan 8.380 nan 0.000 0.474 63 V N 0.608 120.342 119.914 -0.299 0.000 3.102 63 V HA 0.786 4.904 4.120 -0.003 0.000 0.312 63 V C 0.021 175.996 176.094 -0.198 0.000 1.135 63 V CA -1.246 60.938 62.300 -0.195 0.000 1.022 63 V CB 1.049 32.777 31.823 -0.158 0.000 1.056 63 V HN 0.680 nan 8.190 nan 0.000 0.436 64 A N 1.151 123.893 122.820 -0.130 0.000 2.477 64 A HA 0.487 4.805 4.320 -0.003 0.000 0.246 64 A C 0.503 178.029 177.584 -0.097 0.000 1.078 64 A CA -0.048 51.927 52.037 -0.105 0.000 0.770 64 A CB -0.414 18.544 19.000 -0.070 0.000 1.011 64 A HN 1.191 nan 8.150 nan 0.000 0.494 65 c N 2.108 120.658 118.600 -0.084 0.000 2.657 65 c HA 0.174 4.742 4.570 -0.003 0.000 0.404 65 c C 2.033 176.107 174.090 -0.028 0.000 1.291 65 c CA -0.532 55.768 56.329 -0.048 0.000 2.218 65 c CB 0.183 42.675 42.510 -0.030 0.000 2.687 65 c HN 1.046 nan 8.230 nan 0.000 0.634 66 K N 1.733 122.133 120.400 -0.001 0.000 2.173 66 K HA -0.203 4.116 4.320 -0.003 0.000 0.207 66 K C 1.513 178.111 176.600 -0.004 0.000 1.046 66 K CA 2.088 58.378 56.287 0.005 0.000 0.929 66 K CB -0.200 32.320 32.500 0.034 0.000 0.720 66 K HN 0.797 nan 8.250 nan 0.000 0.453 67 N N -0.450 118.243 118.700 -0.012 0.000 2.461 67 N HA -0.021 4.717 4.740 -0.003 0.000 0.188 67 N C 1.004 176.497 175.510 -0.029 0.000 1.134 67 N CA 1.081 54.115 53.050 -0.026 0.000 0.878 67 N CB 0.480 38.937 38.487 -0.050 0.000 0.972 67 N HN 0.268 nan 8.380 nan 0.000 0.456 68 G N -1.091 107.691 108.800 -0.029 0.000 2.195 68 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.246 68 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.246 68 G C -0.082 174.796 174.900 -0.036 0.000 0.984 68 G CA 0.106 45.188 45.100 -0.031 0.000 0.633 68 G HN 0.408 nan 8.290 nan 0.000 0.525 69 Q N 0.325 120.101 119.800 -0.040 0.000 2.443 69 Q HA 0.455 4.794 4.340 -0.003 0.000 0.232 69 Q C 1.495 177.462 176.000 -0.055 0.000 1.026 69 Q CA 1.033 56.812 55.803 -0.040 0.000 0.924 69 Q CB 0.771 29.486 28.738 -0.038 0.000 1.256 69 Q HN 0.611 nan 8.270 nan 0.000 0.519 70 T N -2.655 111.868 114.554 -0.052 0.000 3.129 70 T HA 0.054 4.403 4.350 -0.003 0.000 0.267 70 T C 0.507 175.129 174.700 -0.130 0.000 1.018 70 T CA -0.388 61.661 62.100 -0.086 0.000 0.903 70 T CB -0.119 68.712 68.868 -0.062 0.000 1.067 70 T HN 0.531 nan 8.240 nan 0.000 0.549 71 N N 0.739 119.389 118.700 -0.084 0.000 2.455 71 N HA 0.150 4.888 4.740 -0.003 0.000 0.258 71 N C -0.507 174.918 175.510 -0.142 0.000 1.158 71 N CA -0.438 52.598 53.050 -0.024 0.000 0.893 71 N CB -0.695 37.873 38.487 0.136 0.000 1.173 71 N HN 0.275 nan 8.380 nan 0.000 0.503 72 c N 0.602 118.976 118.600 -0.376 0.000 2.365 72 c HA 0.593 5.162 4.570 -0.003 0.000 0.349 72 c C -0.692 172.958 174.090 -0.734 0.000 1.191 72 c CA -0.407 55.716 56.329 -0.344 0.000 2.114 72 c CB -0.244 42.149 42.510 -0.195 0.000 2.367 72 c HN 0.431 nan 8.230 nan 0.000 0.530 73 Y N 0.712 120.935 120.300 -0.127 0.000 2.457 73 Y HA 0.465 5.013 4.550 -0.003 0.000 0.343 73 Y C -0.063 175.725 175.900 -0.188 0.000 0.994 73 Y CA -0.470 57.543 58.100 -0.144 0.000 1.031 73 Y CB 1.159 39.541 38.460 -0.131 0.000 1.246 73 Y HN 0.607 nan 8.280 nan 0.000 0.449 74 Q N 2.183 121.925 119.800 -0.096 0.000 2.271 74 Q HA 0.493 4.831 4.340 -0.003 0.000 0.258 74 Q C -0.473 175.405 176.000 -0.203 0.000 0.936 74 Q CA -0.816 54.900 55.803 -0.145 0.000 0.909 74 Q CB 1.225 29.864 28.738 -0.165 0.000 1.253 74 Q HN 0.813 nan 8.270 nan 0.000 0.440 75 S N 2.913 118.556 115.700 -0.095 0.000 2.562 75 S HA 0.048 4.517 4.470 -0.003 0.000 0.281 75 S C 0.325 174.927 174.600 0.004 0.000 1.333 75 S CA -0.277 57.886 58.200 -0.063 0.000 1.052 75 S CB 0.375 63.606 63.200 0.052 0.000 0.884 75 S HN 0.667 nan 8.310 nan 0.000 0.506 76 Y N 2.021 122.401 120.300 0.134 0.000 2.263 76 Y HA 0.052 4.603 4.550 0.000 0.000 0.292 76 Y C 1.905 177.950 175.900 0.240 0.000 1.130 76 Y CA 0.891 59.070 58.100 0.131 0.000 1.179 76 Y CB -0.664 37.841 38.460 0.076 0.000 0.998 76 Y HN 0.855 nan 8.280 nan 0.000 0.532 77 S N -0.344 115.551 115.700 0.326 0.000 2.654 77 S HA 0.425 4.893 4.470 -0.003 0.000 0.283 77 S C 0.218 174.825 174.600 0.011 0.000 1.180 77 S CA -0.563 57.746 58.200 0.182 0.000 1.021 77 S CB 1.399 64.670 63.200 0.118 0.000 1.018 77 S HN 0.257 nan 8.310 nan 0.000 0.532 78 T N 0.091 114.522 114.554 -0.204 0.000 2.868 78 T HA 0.547 4.895 4.350 -0.003 0.000 0.292 78 T C -0.044 174.596 174.700 -0.100 0.000 1.028 78 T CA -0.609 61.292 62.100 -0.332 0.000 1.059 78 T CB -0.010 68.667 68.868 -0.320 0.000 0.991 78 T HN 0.696 nan 8.240 nan 0.000 0.531 79 M N 1.369 120.932 119.600 -0.061 0.000 2.572 79 M HA 0.378 4.857 4.480 -0.003 0.000 0.299 79 M C 0.051 176.367 176.300 0.027 0.000 1.205 79 M CA -0.892 54.415 55.300 0.011 0.000 0.876 79 M CB 2.642 35.271 32.600 0.050 0.000 1.728 79 M HN 0.742 nan 8.290 nan 0.000 0.458 80 S N 2.947 118.682 115.700 0.059 0.000 2.481 80 S HA 0.569 5.038 4.470 -0.003 0.000 0.276 80 S C -0.665 174.003 174.600 0.113 0.000 1.247 80 S CA -0.559 57.701 58.200 0.100 0.000 1.053 80 S CB -0.352 62.929 63.200 0.135 0.000 0.925 80 S HN 0.521 nan 8.310 nan 0.000 0.491 81 I N 1.855 122.480 120.570 0.093 0.000 3.042 81 I HA 0.726 4.894 4.170 -0.003 0.000 0.310 81 I C -0.817 175.337 176.117 0.061 0.000 1.117 81 I CA -0.793 60.509 61.300 0.004 0.000 1.003 81 I CB 2.540 40.537 38.000 -0.005 0.000 1.228 81 I HN 0.316 nan 8.210 nan 0.000 0.443 82 T N 1.655 116.224 114.554 0.026 0.000 2.841 82 T HA 0.371 4.719 4.350 -0.003 0.000 0.285 82 T C -1.124 173.624 174.700 0.080 0.000 0.991 82 T CA -0.442 61.722 62.100 0.107 0.000 0.966 82 T CB 1.206 70.192 68.868 0.197 0.000 0.962 82 T HN 0.504 nan 8.240 nan 0.000 0.438 83 D N 1.772 122.207 120.400 0.059 0.000 2.225 83 D HA 0.379 5.018 4.640 -0.003 0.000 0.248 83 D C -0.431 175.925 176.300 0.093 0.000 1.096 83 D CA -0.238 53.780 54.000 0.031 0.000 0.863 83 D CB 1.157 41.974 40.800 0.028 0.000 1.156 83 D HN 0.493 nan 8.370 nan 0.000 0.450 84 c N 2.906 121.547 118.600 0.069 0.000 2.322 84 c HA 0.562 5.131 4.570 -0.003 0.000 0.324 84 c C 0.552 174.751 174.090 0.182 0.000 1.284 84 c CA -0.731 55.669 56.329 0.117 0.000 1.606 84 c CB 0.205 42.701 42.510 -0.022 0.000 2.251 84 c HN 0.459 nan 8.230 nan 0.000 0.502 85 R N 1.558 122.233 120.500 0.290 0.000 2.532 85 R HA 0.304 4.643 4.340 -0.003 0.000 0.297 85 R C -0.459 175.976 176.300 0.225 0.000 0.984 85 R CA -0.360 55.882 56.100 0.237 0.000 0.884 85 R CB 1.176 31.551 30.300 0.125 0.000 1.182 85 R HN 0.797 nan 8.270 nan 0.000 0.442 86 E N 1.742 122.005 120.200 0.106 0.000 2.414 86 E HA -0.009 4.339 4.350 -0.003 0.000 0.263 86 E C -0.272 176.255 176.600 -0.121 0.000 1.000 86 E CA 0.281 56.550 56.400 -0.218 0.000 0.914 86 E CB 0.788 30.378 29.700 -0.184 0.000 0.948 86 E HN 0.587 nan 8.360 nan 0.000 0.444 87 T N 0.511 114.964 114.554 -0.168 0.000 2.882 87 T HA 0.253 4.602 4.350 -0.003 0.000 0.287 87 T C 1.323 175.978 174.700 -0.074 0.000 1.014 87 T CA -0.388 61.662 62.100 -0.082 0.000 1.049 87 T CB 1.601 70.428 68.868 -0.069 0.000 1.001 87 T HN 0.479 nan 8.240 nan 0.000 0.525 88 G N 0.648 109.423 108.800 -0.041 0.000 2.450 88 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.220 88 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.220 88 G C 1.709 176.588 174.900 -0.035 0.000 1.130 88 G CA 0.921 46.002 45.100 -0.031 0.000 0.760 88 G HN 0.999 nan 8.290 nan 0.000 0.557 89 S N -0.370 115.306 115.700 -0.039 0.000 2.522 89 S HA 0.162 4.630 4.470 -0.003 0.000 0.227 89 S C 1.333 175.905 174.600 -0.047 0.000 0.986 89 S CA 0.657 58.836 58.200 -0.035 0.000 0.929 89 S CB -0.173 63.010 63.200 -0.029 0.000 0.769 89 S HN 0.233 nan 8.310 nan 0.000 0.529 90 S N 2.044 117.699 115.700 -0.076 0.000 2.525 90 S HA 0.460 4.928 4.470 -0.003 0.000 0.285 90 S C -0.221 174.349 174.600 -0.051 0.000 1.283 90 S CA 0.244 58.385 58.200 -0.099 0.000 1.072 90 S CB 0.031 63.113 63.200 -0.197 0.000 0.867 90 S HN 0.884 nan 8.310 nan 0.000 0.492 91 K N 4.410 124.795 120.400 -0.025 0.000 2.565 91 K HA 0.360 4.679 4.320 -0.003 0.000 0.249 91 K C -1.017 175.618 176.600 0.057 0.000 0.958 91 K CA -0.764 55.537 56.287 0.023 0.000 0.806 91 K CB 0.574 33.083 32.500 0.015 0.000 1.194 91 K HN 0.774 nan 8.250 nan 0.000 0.434 92 Y N 4.619 124.905 120.300 -0.024 0.000 2.712 92 Y HA 0.188 4.736 4.550 -0.003 0.000 0.333 92 Y C -0.744 175.151 175.900 -0.007 0.000 1.225 92 Y CA -0.627 57.467 58.100 -0.010 0.000 1.499 92 Y CB 1.244 39.702 38.460 -0.003 0.000 1.288 92 Y HN 0.621 nan 8.280 nan 0.000 0.575 93 P HA 0.107 nan 4.420 nan 0.000 0.261 93 P C -1.106 175.989 177.300 -0.342 0.000 1.352 93 P CA 0.321 62.882 63.100 -0.899 0.000 0.891 93 P CB 0.052 31.247 31.700 -0.842 0.000 1.383 94 N N 0.177 118.776 118.700 -0.169 0.000 3.234 94 N HA 0.153 4.891 4.740 -0.003 0.000 0.272 94 N C -0.384 175.092 175.510 -0.057 0.000 1.254 94 N CA -0.369 52.626 53.050 -0.092 0.000 1.087 94 N CB -0.136 38.309 38.487 -0.070 0.000 1.356 94 N HN 0.094 nan 8.380 nan 0.000 0.511 95 c N 1.331 119.912 118.600 -0.031 0.000 2.644 95 c HA 0.654 5.222 4.570 -0.003 0.000 0.417 95 c C 0.964 174.995 174.090 -0.099 0.000 1.304 95 c CA -0.695 55.604 56.329 -0.050 0.000 2.035 95 c CB -0.790 41.781 42.510 0.102 0.000 2.673 95 c HN 0.583 nan 8.230 nan 0.000 0.602 96 A N 2.503 125.127 122.820 -0.327 0.000 2.449 96 A HA 0.819 5.137 4.320 -0.003 0.000 0.302 96 A C -1.553 175.727 177.584 -0.505 0.000 1.048 96 A CA -0.393 51.504 52.037 -0.234 0.000 0.708 96 A CB 0.812 19.744 19.000 -0.115 0.000 1.274 96 A HN 0.795 nan 8.150 nan 0.000 0.410 97 Y N 0.642 120.958 120.300 0.027 0.000 2.477 97 Y HA 0.517 5.065 4.550 -0.002 0.000 0.347 97 Y C 0.285 176.213 175.900 0.045 0.000 0.981 97 Y CA -0.611 57.513 58.100 0.039 0.000 1.033 97 Y CB 2.265 40.755 38.460 0.051 0.000 1.245 97 Y HN 0.727 nan 8.280 nan 0.000 0.455 98 K N 1.167 121.676 120.400 0.182 0.000 2.249 98 K HA 0.395 4.714 4.320 -0.003 0.000 0.280 98 K C -0.846 175.859 176.600 0.175 0.000 1.033 98 K CA -0.175 56.196 56.287 0.140 0.000 0.946 98 K CB 0.631 33.187 32.500 0.092 0.000 1.005 98 K HN 0.684 nan 8.250 nan 0.000 0.469 99 T N 3.131 117.774 114.554 0.149 0.000 2.756 99 T HA 0.213 4.561 4.350 -0.003 0.000 0.290 99 T C -0.814 173.946 174.700 0.101 0.000 0.985 99 T CA -0.658 61.538 62.100 0.160 0.000 0.955 99 T CB 0.948 69.925 68.868 0.181 0.000 0.930 99 T HN 0.698 nan 8.240 nan 0.000 0.451 100 T N 1.316 115.925 114.554 0.092 0.000 2.840 100 T HA 0.589 4.937 4.350 -0.003 0.000 0.287 100 T C -0.663 174.062 174.700 0.042 0.000 0.991 100 T CA -1.028 61.105 62.100 0.056 0.000 0.964 100 T CB 1.789 70.689 68.868 0.053 0.000 0.954 100 T HN 0.327 nan 8.240 nan 0.000 0.438 101 Q N 2.270 122.079 119.800 0.015 0.000 2.243 101 Q HA 0.769 5.108 4.340 -0.003 0.000 0.252 101 Q C -0.863 175.146 176.000 0.015 0.000 0.909 101 Q CA -0.196 55.610 55.803 0.005 0.000 0.922 101 Q CB 1.210 29.926 28.738 -0.037 0.000 1.215 101 Q HN 1.160 nan 8.270 nan 0.000 0.427 102 A N 3.816 126.651 122.820 0.026 0.000 2.602 102 A HA 0.625 4.943 4.320 -0.003 0.000 0.290 102 A C -1.471 176.126 177.584 0.023 0.000 1.114 102 A CA -0.818 51.232 52.037 0.023 0.000 0.683 102 A CB 1.586 20.604 19.000 0.030 0.000 1.281 102 A HN 0.766 nan 8.150 nan 0.000 0.416 103 N N 0.946 119.650 118.700 0.008 0.000 2.573 103 N HA 0.413 5.152 4.740 -0.003 0.000 0.262 103 N C -1.370 174.115 175.510 -0.042 0.000 1.029 103 N CA -0.078 52.964 53.050 -0.012 0.000 0.882 103 N CB 1.036 39.511 38.487 -0.020 0.000 1.204 103 N HN 0.597 nan 8.380 nan 0.000 0.519 104 K N 0.837 121.208 120.400 -0.047 0.000 2.509 104 K HA 0.375 4.694 4.320 -0.003 0.000 0.266 104 K C -0.855 175.676 176.600 -0.115 0.000 0.987 104 K CA -0.801 55.448 56.287 -0.065 0.000 0.868 104 K CB 2.017 34.542 32.500 0.041 0.000 1.421 104 K HN 0.392 nan 8.250 nan 0.000 0.444 105 H N 1.651 120.743 119.070 0.037 0.000 2.652 105 H HA 0.198 4.752 4.556 -0.003 0.000 0.349 105 H C 0.119 175.448 175.328 0.002 0.000 1.099 105 H CA 0.068 56.126 56.048 0.017 0.000 1.417 105 H CB 0.598 30.359 29.762 -0.002 0.000 1.457 105 H HN 0.480 nan 8.280 nan 0.000 0.568 106 I N 0.282 120.903 120.570 0.084 0.000 2.577 106 I HA 0.513 4.681 4.170 -0.003 0.000 0.305 106 I C -0.488 175.521 176.117 -0.179 0.000 0.986 106 I CA -0.916 60.358 61.300 -0.044 0.000 1.189 106 I CB 1.502 39.523 38.000 0.033 0.000 1.355 106 I HN 0.321 nan 8.210 nan 0.000 0.476 107 I N 5.832 126.158 120.570 -0.408 0.000 2.418 107 I HA 0.468 4.636 4.170 -0.003 0.000 0.287 107 I C -0.372 175.432 176.117 -0.522 0.000 1.008 107 I CA -0.896 60.192 61.300 -0.353 0.000 1.104 107 I CB 1.889 39.730 38.000 -0.265 0.000 1.264 107 I HN 0.557 nan 8.210 nan 0.000 0.438 108 V N 2.671 122.399 119.914 -0.312 0.000 2.960 108 V HA 0.948 5.066 4.120 -0.003 0.000 0.315 108 V C -0.057 175.973 176.094 -0.107 0.000 1.087 108 V CA -0.724 61.413 62.300 -0.272 0.000 0.982 108 V CB 1.731 33.407 31.823 -0.245 0.000 1.039 108 V HN 0.736 nan 8.190 nan 0.000 0.437 109 A N 1.484 124.283 122.820 -0.035 0.000 2.306 109 A HA 0.803 5.121 4.320 -0.003 0.000 0.314 109 A C -0.212 177.315 177.584 -0.095 0.000 1.164 109 A CA -0.356 51.696 52.037 0.025 0.000 0.822 109 A CB 0.749 19.826 19.000 0.130 0.000 1.130 109 A HN 1.168 nan 8.150 nan 0.000 0.496 110 c N 1.004 119.514 118.600 -0.149 0.000 2.634 110 c HA 0.830 5.398 4.570 -0.003 0.000 0.313 110 c C -0.078 173.696 174.090 -0.527 0.000 1.198 110 c CA -0.497 55.511 56.329 -0.533 0.000 1.605 110 c CB 1.099 42.976 42.510 -1.055 0.000 2.196 110 c HN 0.958 nan 8.230 nan 0.000 0.486 111 E N 0.289 120.236 120.200 -0.421 0.000 2.413 111 E HA 0.642 4.991 4.350 -0.003 0.000 0.277 111 E C -0.338 176.290 176.600 0.046 0.000 0.958 111 E CA -0.388 55.978 56.400 -0.057 0.000 0.779 111 E CB 2.420 32.121 29.700 0.002 0.000 1.278 111 E HN 1.267 nan 8.360 nan 0.000 0.456 112 G N 1.516 110.435 108.800 0.197 0.000 2.525 112 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.685 112 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.685 112 G C -1.316 173.680 174.900 0.161 0.000 1.290 112 G CA -0.717 44.461 45.100 0.129 0.000 0.915 112 G HN 0.464 nan 8.290 nan 0.000 0.548 113 N N 1.299 120.051 118.700 0.086 0.000 2.531 113 N HA 0.629 5.367 4.740 -0.003 0.000 0.268 113 N C -1.471 174.066 175.510 0.044 0.000 1.023 113 N CA -1.117 51.971 53.050 0.064 0.000 0.896 113 N CB 1.113 39.620 38.487 0.034 0.000 1.233 113 N HN 0.715 nan 8.380 nan 0.000 0.512 114 P HA 0.125 nan 4.420 nan 0.000 0.272 114 P C -0.993 176.370 177.300 0.106 0.000 1.223 114 P CA -0.176 62.960 63.100 0.060 0.000 0.784 114 P CB 0.526 32.246 31.700 0.034 0.000 0.923 115 Y N 2.269 122.535 120.300 -0.057 0.000 2.539 115 Y HA 0.339 4.888 4.550 -0.003 0.000 0.352 115 Y C 0.169 176.004 175.900 -0.108 0.000 1.004 115 Y CA -0.495 57.557 58.100 -0.079 0.000 1.278 115 Y CB -0.140 38.259 38.460 -0.101 0.000 1.136 115 Y HN 0.230 nan 8.280 nan 0.000 0.528 116 V N 4.243 124.008 119.914 -0.249 0.000 3.102 116 V HA 0.739 4.857 4.120 -0.003 0.000 0.312 116 V C -2.944 172.910 176.094 -0.400 0.000 1.135 116 V CA -3.319 58.821 62.300 -0.268 0.000 1.022 116 V CB 2.010 33.748 31.823 -0.143 0.000 1.056 116 V HN 0.475 nan 8.190 nan 0.000 0.436 117 P HA 0.276 nan 4.420 nan 0.000 0.271 117 P C 0.480 177.398 177.300 -0.637 0.000 1.220 117 P CA 0.244 62.904 63.100 -0.733 0.000 0.768 117 P CB 1.073 32.009 31.700 -1.273 0.000 0.848 118 V N -0.101 119.614 119.914 -0.331 0.000 3.502 118 V HA 0.378 4.497 4.120 -0.003 0.000 0.288 118 V C -0.007 176.264 176.094 0.294 0.000 1.461 118 V CA 0.307 62.611 62.300 0.007 0.000 1.029 118 V CB -0.793 31.038 31.823 0.014 0.000 0.843 118 V HN 0.590 nan 8.190 nan 0.000 0.438 119 H N -0.285 118.884 119.070 0.166 0.000 3.086 119 H HA 0.551 5.106 4.556 -0.003 0.000 0.353 119 H C -2.018 173.456 175.328 0.245 0.000 1.134 119 H CA -0.875 55.325 56.048 0.254 0.000 1.248 119 H CB 1.748 31.569 29.762 0.098 0.000 1.878 119 H HN 0.140 nan 8.280 nan 0.000 0.527 120 F N 4.585 124.257 119.950 -0.463 0.000 2.404 120 F HA 0.231 4.757 4.527 -0.002 0.000 0.358 120 F C 0.488 175.786 175.800 -0.835 0.000 1.120 120 F CA -0.108 57.550 58.000 -0.571 0.000 1.144 120 F CB 1.011 39.438 39.000 -0.956 0.000 1.133 120 F HN 0.796 nan 8.300 nan 0.000 0.495 121 D N 3.508 123.387 120.400 -0.869 0.000 2.269 121 D HA 0.376 5.014 4.640 -0.003 0.000 0.220 121 D C -0.349 175.807 176.300 -0.241 0.000 0.962 121 D CA 1.078 54.813 54.000 -0.441 0.000 0.884 121 D CB 0.489 41.177 40.800 -0.186 0.000 1.023 121 D HN 0.584 nan 8.370 nan 0.000 0.484 122 A N -1.046 121.523 122.820 -0.418 0.000 2.567 122 A HA 0.579 4.897 4.320 -0.003 0.000 0.291 122 A C -1.330 176.169 177.584 -0.141 0.000 1.048 122 A CA -0.342 51.618 52.037 -0.129 0.000 0.661 122 A CB 0.897 19.848 19.000 -0.082 0.000 1.288 122 A HN 0.137 nan 8.150 nan 0.000 0.424 123 S N -0.361 115.387 115.700 0.080 0.000 2.536 123 S HA 0.899 5.367 4.470 -0.003 0.000 0.298 123 S C -0.169 174.477 174.600 0.077 0.000 1.083 123 S CA 0.012 58.276 58.200 0.107 0.000 0.995 123 S CB 1.178 64.504 63.200 0.210 0.000 1.058 123 S HN 2.240 nan 8.310 nan 0.000 0.488 124 V N 0.000 119.971 119.914 0.096 0.000 2.409 124 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 124 V CA 0.000 62.359 62.300 0.098 0.000 1.235 124 V CB 0.000 31.851 31.823 0.047 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556