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 1zvp_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGIKSLELLL QSMSPELMAG DYVFCTVNGA LSDYLSLEPI ATFREPEGLT DATA SEQUENCE LVLEAEKAQQ AGLESSALFS LITLTVHSXX EAVGLTAAFA TKLAEHGISA DATA SEQUENCE NVIAGYYHDH IFVQKEKAQQ ALQALGEFAQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.006 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 G N 1.552 110.354 108.800 0.003 0.000 2.492 3 G HA2 0.122 4.082 3.960 0.000 0.000 0.214 3 G HA3 0.122 4.082 3.960 0.000 0.000 0.214 3 G C 1.067 175.969 174.900 0.003 0.000 1.147 3 G CA 0.842 45.943 45.100 0.002 0.000 0.809 3 G HN 0.481 nan 8.290 nan 0.000 0.533 4 I N 1.696 122.269 120.570 0.005 0.000 2.090 4 I HA -0.095 4.075 4.170 0.000 0.000 0.236 4 I C 2.465 178.588 176.117 0.010 0.000 1.064 4 I CA 1.935 63.239 61.300 0.007 0.000 1.324 4 I CB -0.266 37.739 38.000 0.009 0.000 1.044 4 I HN 0.202 nan 8.210 nan 0.000 0.399 5 K N 1.209 121.616 120.400 0.012 0.000 2.459 5 K HA 0.040 4.360 4.320 0.000 0.000 0.193 5 K C 1.765 178.374 176.600 0.016 0.000 1.030 5 K CA 1.152 57.449 56.287 0.016 0.000 1.026 5 K CB -0.514 31.996 32.500 0.016 0.000 0.809 5 K HN 0.406 nan 8.250 nan 0.000 0.504 6 S N 0.271 115.977 115.700 0.011 0.000 2.453 6 S HA -0.072 4.398 4.470 0.000 0.000 0.231 6 S C 1.782 176.386 174.600 0.006 0.000 1.005 6 S CA 0.562 58.767 58.200 0.008 0.000 0.949 6 S CB -0.333 62.870 63.200 0.004 0.000 0.774 6 S HN 0.370 nan 8.310 nan 0.000 0.510 7 L N 1.806 123.032 121.223 0.006 0.000 2.131 7 L HA 0.205 4.545 4.340 0.000 0.000 0.206 7 L C 2.233 179.111 176.870 0.012 0.000 1.087 7 L CA 1.693 56.534 54.840 0.002 0.000 0.767 7 L CB -0.707 41.352 42.059 -0.001 0.000 0.917 7 L HN 0.269 nan 8.230 nan 0.000 0.441 8 E N -0.599 119.618 120.200 0.029 0.000 2.153 8 E HA -0.217 4.133 4.350 0.000 0.000 0.194 8 E C 2.067 178.697 176.600 0.050 0.000 0.988 8 E CA 1.047 57.478 56.400 0.052 0.000 0.811 8 E CB -0.197 29.534 29.700 0.052 0.000 0.746 8 E HN 0.297 nan 8.360 nan 0.000 0.466 9 L N 0.423 121.666 121.223 0.033 0.000 2.056 9 L HA -0.123 4.217 4.340 0.000 0.000 0.207 9 L C 2.212 179.098 176.870 0.026 0.000 1.078 9 L CA 1.207 56.066 54.840 0.031 0.000 0.749 9 L CB -0.616 41.457 42.059 0.024 0.000 0.901 9 L HN 0.181 nan 8.230 nan 0.000 0.433 10 L N -1.241 119.989 121.223 0.010 0.000 2.056 10 L HA -0.167 4.173 4.340 0.000 0.000 0.207 10 L C 2.250 179.104 176.870 -0.027 0.000 1.078 10 L CA 1.604 56.440 54.840 -0.007 0.000 0.749 10 L CB -0.326 41.720 42.059 -0.021 0.000 0.901 10 L HN 0.169 nan 8.230 nan 0.000 0.433 11 L N -1.089 120.112 121.223 -0.036 0.000 2.141 11 L HA -0.189 4.151 4.340 0.000 0.000 0.209 11 L C 2.543 179.426 176.870 0.021 0.000 1.094 11 L CA 1.094 55.873 54.840 -0.102 0.000 0.763 11 L CB -0.581 41.431 42.059 -0.080 0.000 0.908 11 L HN 0.391 nan 8.230 nan 0.000 0.437 12 Q N -0.375 119.476 119.800 0.085 0.000 2.291 12 Q HA -0.145 4.195 4.340 0.000 0.000 0.205 12 Q C 2.142 178.195 176.000 0.089 0.000 0.970 12 Q CA 1.597 57.467 55.803 0.112 0.000 0.876 12 Q CB 0.003 28.793 28.738 0.086 0.000 0.935 12 Q HN 0.535 nan 8.270 nan 0.000 0.455 13 S N -0.850 114.890 115.700 0.067 0.000 2.575 13 S HA 0.101 4.571 4.470 0.000 0.000 0.215 13 S C 0.626 175.292 174.600 0.111 0.000 0.966 13 S CA -0.414 57.842 58.200 0.093 0.000 0.911 13 S CB -0.005 63.253 63.200 0.096 0.000 0.780 13 S HN 0.230 nan 8.310 nan 0.000 0.514 14 M N 2.507 122.135 119.600 0.047 0.000 2.217 14 M HA 0.343 4.823 4.480 0.000 0.000 0.354 14 M C -0.610 175.721 176.300 0.052 0.000 1.225 14 M CA 0.118 55.416 55.300 -0.004 0.000 1.137 14 M CB 0.989 33.509 32.600 -0.132 0.000 1.576 14 M HN 0.223 nan 8.290 nan 0.000 0.461 15 S N 7.267 122.983 115.700 0.025 0.000 2.721 15 S HA 0.583 5.054 4.470 0.000 0.000 0.264 15 S C -2.768 171.806 174.600 -0.044 0.000 1.161 15 S CA -1.271 56.950 58.200 0.035 0.000 1.113 15 S CB 1.248 64.518 63.200 0.116 0.000 1.079 15 S HN 0.574 nan 8.310 nan 0.000 0.479 16 P HA 0.373 nan 4.420 nan 0.000 0.278 16 P C -1.217 176.038 177.300 -0.075 0.000 1.238 16 P CA -0.281 62.764 63.100 -0.091 0.000 0.794 16 P CB 0.702 32.365 31.700 -0.062 0.000 0.955 17 E N 1.771 121.913 120.200 -0.097 0.000 2.316 17 E HA 0.279 4.629 4.350 0.000 0.000 0.254 17 E C -0.850 175.713 176.600 -0.062 0.000 0.902 17 E CA -0.967 55.390 56.400 -0.070 0.000 0.801 17 E CB 1.274 30.926 29.700 -0.080 0.000 1.270 17 E HN 0.241 nan 8.360 nan 0.000 0.414 18 L N 4.115 125.315 121.223 -0.038 0.000 2.418 18 L HA 0.187 4.527 4.340 0.000 0.000 0.274 18 L C -0.545 176.322 176.870 -0.004 0.000 1.135 18 L CA 0.327 55.154 54.840 -0.022 0.000 0.870 18 L CB 0.120 42.175 42.059 -0.007 0.000 1.154 18 L HN 0.526 nan 8.230 nan 0.000 0.462 19 M N 4.028 123.632 119.600 0.008 0.000 2.494 19 M HA 0.526 5.007 4.480 0.000 0.000 0.300 19 M C 0.358 176.705 176.300 0.078 0.000 1.189 19 M CA -0.554 54.770 55.300 0.041 0.000 0.982 19 M CB 0.470 33.097 32.600 0.045 0.000 1.534 19 M HN 0.670 nan 8.290 nan 0.000 0.488 20 A N 0.117 122.987 122.820 0.084 0.000 2.332 20 A HA 0.704 5.025 4.320 0.000 0.000 0.258 20 A C 0.553 178.196 177.584 0.097 0.000 1.087 20 A CA 0.344 52.423 52.037 0.071 0.000 0.802 20 A CB -0.146 18.880 19.000 0.044 0.000 1.042 20 A HN 1.294 nan 8.150 nan 0.000 0.489 21 G N 0.700 109.501 108.800 0.002 0.000 2.712 21 G HA2 0.143 4.104 3.960 0.000 0.000 0.686 21 G HA3 0.143 4.104 3.960 0.000 0.000 0.686 21 G C -1.238 173.525 174.900 -0.228 0.000 1.181 21 G CA -0.356 44.641 45.100 -0.173 0.000 0.762 21 G HN 0.847 nan 8.290 nan 0.000 0.641 22 D N 0.446 120.664 120.400 -0.302 0.000 2.177 22 D HA 0.625 5.265 4.640 0.000 0.000 0.247 22 D C -0.189 175.911 176.300 -0.332 0.000 1.063 22 D CA 0.351 54.255 54.000 -0.160 0.000 0.867 22 D CB 1.049 41.811 40.800 -0.062 0.000 1.168 22 D HN 0.331 nan 8.370 nan 0.000 0.445 23 Y N -0.211 120.227 120.300 0.230 0.000 2.524 23 Y HA 0.519 5.070 4.550 0.000 0.000 0.344 23 Y C 0.251 176.331 175.900 0.300 0.000 1.012 23 Y CA -1.011 57.234 58.100 0.242 0.000 1.068 23 Y CB 1.921 40.590 38.460 0.349 0.000 1.249 23 Y HN 0.114 nan 8.280 nan 0.000 0.468 24 V N -1.083 119.042 119.914 0.352 0.000 2.925 24 V HA 0.589 4.709 4.120 0.000 0.000 0.311 24 V C -1.227 174.964 176.094 0.161 0.000 1.104 24 V CA -1.451 61.063 62.300 0.357 0.000 0.954 24 V CB 1.944 33.898 31.823 0.219 0.000 1.022 24 V HN 0.580 nan 8.190 nan 0.000 0.427 25 F N 1.538 121.537 119.950 0.081 0.000 2.411 25 F HA 0.684 5.212 4.527 0.000 0.000 0.350 25 F C 0.525 176.320 175.800 -0.008 0.000 1.114 25 F CA -0.072 57.897 58.000 -0.053 0.000 1.135 25 F CB 1.210 40.131 39.000 -0.132 0.000 1.120 25 F HN 0.623 nan 8.300 nan 0.000 0.495 26 C N 1.557 120.893 119.300 0.060 0.000 2.667 26 C HA 0.700 5.160 4.460 0.000 0.000 0.323 26 C C 0.127 175.115 174.990 -0.004 0.000 1.214 26 C CA -0.821 58.213 59.018 0.027 0.000 1.721 26 C CB 1.886 29.610 27.740 -0.028 0.000 2.275 26 C HN 0.778 nan 8.230 nan 0.000 0.491 27 T N 1.612 116.159 114.554 -0.011 0.000 2.812 27 T HA 0.689 5.039 4.350 0.000 0.000 0.282 27 T C -0.636 174.020 174.700 -0.073 0.000 0.990 27 T CA -0.270 61.810 62.100 -0.033 0.000 0.960 27 T CB 0.549 69.420 68.868 0.006 0.000 0.948 27 T HN 0.925 nan 8.240 nan 0.000 0.438 28 V N 2.826 122.654 119.914 -0.143 0.000 3.046 28 V HA 0.746 4.867 4.120 0.000 0.000 0.316 28 V C -0.653 175.398 176.094 -0.071 0.000 1.104 28 V CA -1.330 60.870 62.300 -0.166 0.000 1.006 28 V CB 2.055 33.573 31.823 -0.508 0.000 1.058 28 V HN 0.892 nan 8.190 nan 0.000 0.440 29 N N 0.948 119.664 118.700 0.027 0.000 2.446 29 N HA 0.816 5.556 4.740 0.000 0.000 0.265 29 N C -0.110 175.501 175.510 0.168 0.000 0.975 29 N CA 0.196 53.289 53.050 0.073 0.000 0.928 29 N CB 1.784 40.307 38.487 0.061 0.000 1.160 29 N HN 1.405 nan 8.380 nan 0.000 0.495 30 G N 0.211 109.117 108.800 0.176 0.000 2.320 30 G HA2 0.450 4.410 3.960 0.000 0.000 0.297 30 G HA3 0.450 4.410 3.960 0.000 0.000 0.297 30 G C -1.569 173.445 174.900 0.190 0.000 1.344 30 G CA -0.732 44.501 45.100 0.221 0.000 0.851 30 G HN 0.606 nan 8.290 nan 0.000 0.567 31 A N -0.446 122.453 122.820 0.131 0.000 2.407 31 A HA 0.560 4.881 4.320 0.000 0.000 0.248 31 A C 1.635 179.316 177.584 0.162 0.000 1.082 31 A CA 0.397 52.490 52.037 0.094 0.000 0.785 31 A CB 0.733 19.754 19.000 0.035 0.000 1.020 31 A HN 1.886 nan 8.150 nan 0.000 0.489 32 L N 3.092 124.385 121.223 0.116 0.000 2.081 32 L HA -0.201 4.140 4.340 0.000 0.000 0.212 32 L C 2.589 179.529 176.870 0.116 0.000 1.080 32 L CA 3.055 57.974 54.840 0.131 0.000 0.754 32 L CB -0.873 41.215 42.059 0.050 0.000 0.893 32 L HN 0.870 nan 8.230 nan 0.000 0.433 33 S N -1.752 113.977 115.700 0.049 0.000 2.419 33 S HA -0.196 4.274 4.470 0.000 0.000 0.235 33 S C 1.641 176.216 174.600 -0.041 0.000 1.019 33 S CA 1.206 59.410 58.200 0.006 0.000 0.982 33 S CB -0.799 62.395 63.200 -0.010 0.000 0.789 33 S HN 0.545 nan 8.310 nan 0.000 0.490 34 D N 0.290 120.627 120.400 -0.106 0.000 2.348 34 D HA 0.011 4.651 4.640 0.000 0.000 0.216 34 D C 0.245 176.227 176.300 -0.530 0.000 0.970 34 D CA 0.875 54.661 54.000 -0.356 0.000 0.889 34 D CB -0.130 40.337 40.800 -0.555 0.000 0.912 34 D HN 0.630 nan 8.370 nan 0.000 0.524 35 Y N -0.358 119.939 120.300 -0.005 0.000 2.682 35 Y HA 0.199 4.750 4.550 0.000 0.000 0.251 35 Y C 1.728 177.626 175.900 -0.004 0.000 1.172 35 Y CA -0.391 57.707 58.100 -0.004 0.000 1.186 35 Y CB 0.462 38.920 38.460 -0.004 0.000 1.216 35 Y HN -0.156 nan 8.280 nan 0.000 0.540 36 L N 0.064 121.332 121.223 0.076 0.000 2.093 36 L HA -0.183 4.158 4.340 0.000 0.000 0.208 36 L C 2.380 179.273 176.870 0.040 0.000 1.085 36 L CA 2.207 57.077 54.840 0.050 0.000 0.755 36 L CB -0.908 41.164 42.059 0.021 0.000 0.904 36 L HN 0.400 nan 8.230 nan 0.000 0.435 37 S N -0.735 114.981 115.700 0.025 0.000 2.474 37 S HA -0.114 4.357 4.470 0.000 0.000 0.235 37 S C 1.897 176.519 174.600 0.038 0.000 0.997 37 S CA 0.524 58.736 58.200 0.021 0.000 0.949 37 S CB -0.408 62.794 63.200 0.003 0.000 0.766 37 S HN 0.437 nan 8.310 nan 0.000 0.517 38 L N 0.541 121.802 121.223 0.065 0.000 2.376 38 L HA 0.118 4.459 4.340 0.000 0.000 0.219 38 L C 0.436 177.341 176.870 0.058 0.000 1.133 38 L CA 0.522 55.406 54.840 0.073 0.000 0.816 38 L CB -0.894 41.235 42.059 0.116 0.000 0.933 38 L HN 0.303 nan 8.230 nan 0.000 0.449 39 E N -0.421 119.811 120.200 0.053 0.000 2.222 39 E HA -0.171 4.179 4.350 0.000 0.000 0.189 39 E C -2.151 174.479 176.600 0.051 0.000 1.415 39 E CA -0.263 56.164 56.400 0.046 0.000 0.689 39 E CB -1.126 28.599 29.700 0.042 0.000 1.107 39 E HN 0.342 nan 8.360 nan 0.000 0.350 40 P HA 0.057 nan 4.420 nan 0.000 0.275 40 P C 0.620 177.927 177.300 0.012 0.000 1.227 40 P CA -0.105 63.008 63.100 0.021 0.000 0.781 40 P CB 0.934 32.624 31.700 -0.017 0.000 0.906 41 I N 0.748 121.327 120.570 0.016 0.000 2.546 41 I HA -0.040 4.130 4.170 0.000 0.000 0.255 41 I C 0.577 176.645 176.117 -0.081 0.000 1.163 41 I CA 0.900 62.186 61.300 -0.023 0.000 1.457 41 I CB 0.041 38.010 38.000 -0.051 0.000 1.092 41 I HN 0.429 nan 8.210 nan 0.000 0.434 42 A N -0.872 121.875 122.820 -0.122 0.000 2.572 42 A HA 0.715 5.036 4.320 0.000 0.000 0.295 42 A C -0.691 176.823 177.584 -0.116 0.000 1.072 42 A CA -0.341 51.622 52.037 -0.125 0.000 0.691 42 A CB 1.648 20.533 19.000 -0.192 0.000 1.291 42 A HN 0.027 nan 8.150 nan 0.000 0.404 43 T N 0.777 115.303 114.554 -0.048 0.000 2.993 43 T HA 0.628 4.979 4.350 0.000 0.000 0.312 43 T C -1.890 172.852 174.700 0.069 0.000 1.115 43 T CA -0.091 61.996 62.100 -0.022 0.000 1.027 43 T CB 0.765 69.613 68.868 -0.033 0.000 1.116 43 T HN 0.735 nan 8.240 nan 0.000 0.464 44 F N 2.746 122.660 119.950 -0.061 0.000 2.573 44 F HA 0.635 5.162 4.527 0.000 0.000 0.316 44 F C -0.528 175.256 175.800 -0.028 0.000 1.148 44 F CA -1.013 56.968 58.000 -0.031 0.000 0.940 44 F CB 1.436 40.427 39.000 -0.015 0.000 1.214 44 F HN 0.361 nan 8.300 nan 0.000 0.448 45 R N 5.045 125.344 120.500 -0.335 0.000 2.248 45 R HA 0.257 4.597 4.340 0.000 0.000 0.337 45 R C -0.769 175.560 176.300 0.049 0.000 1.106 45 R CA 0.101 56.120 56.100 -0.134 0.000 0.959 45 R CB -0.045 30.140 30.300 -0.192 0.000 1.075 45 R HN 0.663 nan 8.270 nan 0.000 0.480 46 E N 5.284 125.625 120.200 0.235 0.000 2.283 46 E HA 0.171 4.521 4.350 0.000 0.000 0.271 46 E C -1.593 175.075 176.600 0.113 0.000 1.031 46 E CA -2.005 54.543 56.400 0.247 0.000 0.868 46 E CB 0.987 30.801 29.700 0.191 0.000 1.094 46 E HN 0.449 nan 8.360 nan 0.000 0.401 47 P HA -0.170 nan 4.420 nan 0.000 0.219 47 P C 0.373 177.698 177.300 0.042 0.000 1.146 47 P CA 1.292 64.425 63.100 0.054 0.000 0.808 47 P CB 0.301 32.030 31.700 0.047 0.000 0.779 48 E N -0.580 119.648 120.200 0.046 0.000 2.427 48 E HA 0.289 4.639 4.350 0.000 0.000 0.196 48 E C 1.155 177.774 176.600 0.031 0.000 1.028 48 E CA 0.650 57.070 56.400 0.033 0.000 0.864 48 E CB -0.217 29.500 29.700 0.028 0.000 0.813 48 E HN 0.304 nan 8.360 nan 0.000 0.514 49 G N -0.532 108.291 108.800 0.038 0.000 2.359 49 G HA2 -0.052 3.908 3.960 0.000 0.000 0.314 49 G HA3 -0.052 3.908 3.960 0.000 0.000 0.314 49 G C -1.523 173.391 174.900 0.023 0.000 1.364 49 G CA -1.090 44.025 45.100 0.024 0.000 0.978 49 G HN 0.051 nan 8.290 nan 0.000 0.615 50 L N 1.321 122.536 121.223 -0.013 0.000 2.477 50 L HA 0.334 4.674 4.340 0.000 0.000 0.272 50 L C 0.702 177.543 176.870 -0.047 0.000 1.157 50 L CA 0.019 54.839 54.840 -0.034 0.000 0.889 50 L CB 0.433 42.437 42.059 -0.092 0.000 1.158 50 L HN 0.630 nan 8.230 nan 0.000 0.473 51 T N 6.573 121.140 114.554 0.021 0.000 2.794 51 T HA 0.366 4.716 4.350 0.000 0.000 0.296 51 T C 0.051 174.706 174.700 -0.075 0.000 0.949 51 T CA -0.202 61.902 62.100 0.007 0.000 1.101 51 T CB 0.361 69.286 68.868 0.096 0.000 0.905 51 T HN 0.358 nan 8.240 nan 0.000 0.516 52 L N 3.796 124.934 121.223 -0.141 0.000 2.313 52 L HA 0.573 4.913 4.340 0.000 0.000 0.283 52 L C -0.432 176.265 176.870 -0.289 0.000 1.013 52 L CA -1.124 53.605 54.840 -0.185 0.000 0.816 52 L CB 1.742 43.693 42.059 -0.180 0.000 1.236 52 L HN 0.313 nan 8.230 nan 0.000 0.419 53 V N 5.372 125.055 119.914 -0.385 0.000 2.328 53 V HA 0.485 4.605 4.120 0.000 0.000 0.278 53 V C 0.030 176.003 176.094 -0.201 0.000 1.021 53 V CA -0.446 61.508 62.300 -0.576 0.000 0.838 53 V CB 1.284 32.482 31.823 -1.041 0.000 0.999 53 V HN 0.565 nan 8.190 nan 0.000 0.447 54 L N 1.178 122.384 121.223 -0.028 0.000 2.409 54 L HA 0.763 5.103 4.340 0.000 0.000 0.255 54 L C -0.276 176.702 176.870 0.180 0.000 1.027 54 L CA -0.985 53.930 54.840 0.125 0.000 0.834 54 L CB 2.308 44.392 42.059 0.042 0.000 1.426 54 L HN 0.391 nan 8.230 nan 0.000 0.411 55 E N 0.901 121.143 120.200 0.070 0.000 2.465 55 E HA 0.056 4.406 4.350 0.000 0.000 0.260 55 E C 0.939 177.503 176.600 -0.060 0.000 0.980 55 E CA 0.513 56.823 56.400 -0.150 0.000 0.927 55 E CB 1.666 31.271 29.700 -0.159 0.000 0.934 55 E HN 0.741 nan 8.360 nan 0.000 0.459 56 A N 4.029 126.807 122.820 -0.070 0.000 1.978 56 A HA -0.279 4.041 4.320 0.000 0.000 0.220 56 A C 2.004 179.581 177.584 -0.011 0.000 1.170 56 A CA 1.890 53.922 52.037 -0.008 0.000 0.636 56 A CB -0.308 18.691 19.000 -0.001 0.000 0.810 56 A HN 0.714 nan 8.150 nan 0.000 0.448 57 E N 0.230 120.411 120.200 -0.033 0.000 2.021 57 E HA -0.242 4.108 4.350 0.000 0.000 0.200 57 E C 1.891 178.489 176.600 -0.003 0.000 1.015 57 E CA 2.193 58.581 56.400 -0.020 0.000 0.824 57 E CB -0.254 29.428 29.700 -0.031 0.000 0.762 57 E HN 0.534 nan 8.360 nan 0.000 0.454 58 K N -0.151 120.249 120.400 -0.001 0.000 2.063 58 K HA -0.085 4.235 4.320 0.000 0.000 0.208 58 K C 2.016 178.633 176.600 0.028 0.000 1.048 58 K CA 1.367 57.664 56.287 0.017 0.000 0.928 58 K CB -0.417 32.097 32.500 0.024 0.000 0.713 58 K HN 0.274 nan 8.250 nan 0.000 0.442 59 A N 1.293 124.130 122.820 0.028 0.000 1.883 59 A HA -0.291 4.029 4.320 0.000 0.000 0.217 59 A C 2.145 179.750 177.584 0.035 0.000 1.186 59 A CA 2.099 54.158 52.037 0.036 0.000 0.624 59 A CB -0.658 18.366 19.000 0.039 0.000 0.822 59 A HN 0.489 nan 8.150 nan 0.000 0.444 60 Q N -0.883 118.933 119.800 0.027 0.000 2.245 60 Q HA -0.052 4.288 4.340 0.000 0.000 0.201 60 Q C 1.734 177.747 176.000 0.022 0.000 0.955 60 Q CA 1.261 57.079 55.803 0.024 0.000 0.870 60 Q CB -0.326 28.423 28.738 0.018 0.000 0.945 60 Q HN 0.628 nan 8.270 nan 0.000 0.461 61 Q N 0.583 120.395 119.800 0.021 0.000 2.170 61 Q HA 0.012 4.352 4.340 0.000 0.000 0.203 61 Q C 1.447 177.463 176.000 0.026 0.000 0.976 61 Q CA 1.588 57.403 55.803 0.020 0.000 0.858 61 Q CB -0.149 28.599 28.738 0.017 0.000 0.907 61 Q HN 0.596 nan 8.270 nan 0.000 0.433 62 A N -0.022 122.820 122.820 0.037 0.000 2.345 62 A HA 0.410 4.730 4.320 0.000 0.000 0.225 62 A C 1.227 178.841 177.584 0.050 0.000 1.243 62 A CA 0.478 52.544 52.037 0.049 0.000 0.875 62 A CB -0.073 18.971 19.000 0.073 0.000 0.929 62 A HN 0.337 nan 8.150 nan 0.000 0.502 63 G N 0.186 109.010 108.800 0.040 0.000 2.366 63 G HA2 -0.229 3.731 3.960 0.000 0.000 0.299 63 G HA3 -0.229 3.731 3.960 0.000 0.000 0.299 63 G C -0.069 174.858 174.900 0.044 0.000 1.020 63 G CA 0.563 45.685 45.100 0.037 0.000 1.026 63 G HN 0.512 nan 8.290 nan 0.000 0.512 64 L N -0.491 120.761 121.223 0.047 0.000 2.312 64 L HA 0.383 4.723 4.340 0.000 0.000 0.281 64 L C 0.876 177.770 176.870 0.039 0.000 1.070 64 L CA -0.690 54.177 54.840 0.045 0.000 0.805 64 L CB 1.111 43.195 42.059 0.041 0.000 1.174 64 L HN 0.195 nan 8.230 nan 0.000 0.434 65 E N 1.884 122.106 120.200 0.037 0.000 2.159 65 E HA 0.050 4.400 4.350 0.000 0.000 0.272 65 E C 0.034 176.662 176.600 0.047 0.000 1.138 65 E CA -0.188 56.235 56.400 0.038 0.000 0.915 65 E CB 0.716 30.436 29.700 0.033 0.000 1.028 65 E HN 0.720 nan 8.360 nan 0.000 0.423 66 S N 2.480 118.215 115.700 0.059 0.000 3.997 66 S HA 0.506 4.976 4.470 0.000 0.000 0.204 66 S C 0.475 175.145 174.600 0.116 0.000 1.001 66 S CA -0.104 58.149 58.200 0.088 0.000 1.662 66 S CB 0.677 63.933 63.200 0.093 0.000 0.765 66 S HN 0.443 nan 8.310 nan 0.000 0.681 67 S N -0.307 115.486 115.700 0.155 0.000 2.819 67 S HA 0.794 5.265 4.470 0.000 0.000 0.299 67 S C -0.252 174.415 174.600 0.111 0.000 1.192 67 S CA -0.578 57.728 58.200 0.177 0.000 0.847 67 S CB 0.522 63.929 63.200 0.345 0.000 1.224 67 S HN 1.433 nan 8.310 nan 0.000 0.537 68 A N 0.432 123.268 122.820 0.027 0.000 2.492 68 A HA 0.489 4.809 4.320 0.000 0.000 0.236 68 A C 0.243 177.700 177.584 -0.213 0.000 1.078 68 A CA -0.336 51.609 52.037 -0.153 0.000 0.773 68 A CB -0.745 18.066 19.000 -0.316 0.000 1.023 68 A HN 0.764 nan 8.150 nan 0.000 0.504 69 L N 0.601 121.707 121.223 -0.195 0.000 2.416 69 L HA 0.324 4.664 4.340 0.000 0.000 0.272 69 L C -0.650 176.058 176.870 -0.270 0.000 1.161 69 L CA 0.225 55.009 54.840 -0.093 0.000 0.845 69 L CB 0.038 42.081 42.059 -0.028 0.000 1.119 69 L HN 0.586 nan 8.230 nan 0.000 0.464 70 F N 0.006 120.105 119.950 0.248 0.000 2.561 70 F HA 0.470 4.997 4.527 0.000 0.000 0.321 70 F C 0.396 176.404 175.800 0.347 0.000 1.065 70 F CA -0.487 57.708 58.000 0.326 0.000 0.934 70 F CB 2.088 41.388 39.000 0.501 0.000 1.215 70 F HN 0.341 nan 8.300 nan 0.000 0.471 71 S N 2.060 118.037 115.700 0.463 0.000 2.638 71 S HA 0.588 5.059 4.470 0.000 0.000 0.298 71 S C -1.115 173.604 174.600 0.199 0.000 1.111 71 S CA -0.775 57.621 58.200 0.325 0.000 1.027 71 S CB 1.702 65.006 63.200 0.174 0.000 1.064 71 S HN 0.529 nan 8.310 nan 0.000 0.525 72 L N 2.818 124.064 121.223 0.039 0.000 2.296 72 L HA 0.589 4.930 4.340 0.000 0.000 0.286 72 L C -1.569 175.179 176.870 -0.205 0.000 1.023 72 L CA -0.617 54.007 54.840 -0.360 0.000 0.812 72 L CB 0.570 42.349 42.059 -0.467 0.000 1.223 72 L HN 0.642 nan 8.230 nan 0.000 0.421 73 I N 3.994 124.416 120.570 -0.246 0.000 2.389 73 I HA 0.227 4.397 4.170 0.000 0.000 0.288 73 I C 0.040 176.034 176.117 -0.206 0.000 0.999 73 I CA -0.364 60.832 61.300 -0.173 0.000 1.129 73 I CB 2.033 39.947 38.000 -0.144 0.000 1.288 73 I HN 0.500 nan 8.210 nan 0.000 0.444 74 T N 7.055 121.514 114.554 -0.159 0.000 2.856 74 T HA 0.394 4.745 4.350 0.000 0.000 0.292 74 T C -0.369 174.149 174.700 -0.302 0.000 0.980 74 T CA -0.183 61.796 62.100 -0.201 0.000 1.091 74 T CB 1.035 69.831 68.868 -0.119 0.000 0.936 74 T HN 0.245 nan 8.240 nan 0.000 0.503 75 L N 4.597 125.588 121.223 -0.387 0.000 2.287 75 L HA 0.555 4.895 4.340 0.000 0.000 0.287 75 L C 0.343 177.003 176.870 -0.349 0.000 1.022 75 L CA -0.204 54.409 54.840 -0.379 0.000 0.814 75 L CB 1.249 42.997 42.059 -0.517 0.000 1.217 75 L HN 0.791 nan 8.230 nan 0.000 0.420 76 T N 2.322 116.690 114.554 -0.310 0.000 2.885 76 T HA 0.799 5.149 4.350 0.000 0.000 0.285 76 T C -0.443 174.095 174.700 -0.269 0.000 1.019 76 T CA -0.663 61.244 62.100 -0.321 0.000 1.010 76 T CB 1.677 70.320 68.868 -0.375 0.000 1.022 76 T HN 0.502 nan 8.240 nan 0.000 0.466 77 V N 0.053 119.769 119.914 -0.329 0.000 2.735 77 V HA 0.615 4.735 4.120 0.000 0.000 0.310 77 V C -0.743 175.123 176.094 -0.381 0.000 1.061 77 V CA -0.906 61.248 62.300 -0.244 0.000 0.913 77 V CB 1.795 33.549 31.823 -0.116 0.000 1.005 77 V HN 1.061 nan 8.190 nan 0.000 0.428 78 H N 2.582 121.651 119.070 -0.002 0.000 2.386 78 H HA 0.718 5.274 4.556 0.000 0.000 0.232 78 H C -0.125 175.206 175.328 0.005 0.000 1.416 78 H CA 0.264 56.315 56.048 0.006 0.000 1.285 78 H CB 1.256 31.019 29.762 0.002 0.000 1.625 78 H HN 0.891 nan 8.280 nan 0.000 0.521 83 A N 1.256 124.063 122.820 -0.020 0.000 2.529 83 A HA 0.788 5.108 4.320 0.000 0.000 0.296 83 A C -0.832 176.737 177.584 -0.026 0.000 1.205 83 A CA -0.163 51.863 52.037 -0.020 0.000 0.671 83 A CB 0.949 19.939 19.000 -0.015 0.000 1.301 83 A HN 1.263 nan 8.150 nan 0.000 0.450 84 V N -1.897 118.002 119.914 -0.026 0.000 2.532 84 V HA 0.812 4.932 4.120 0.000 0.000 0.295 84 V C 0.623 176.694 176.094 -0.039 0.000 1.041 84 V CA 0.667 62.947 62.300 -0.033 0.000 0.926 84 V CB 0.615 32.420 31.823 -0.030 0.000 0.992 84 V HN 2.718 nan 8.190 nan 0.000 0.457 85 G N 2.638 111.406 108.800 -0.054 0.000 2.227 85 G HA2 -0.174 3.787 3.960 0.000 0.000 0.168 85 G HA3 -0.174 3.787 3.960 0.000 0.000 0.168 85 G C 0.217 175.059 174.900 -0.098 0.000 1.006 85 G CA 0.242 45.301 45.100 -0.068 0.000 0.684 85 G HN 1.321 nan 8.290 nan 0.000 0.489 86 L N 1.487 122.656 121.223 -0.089 0.000 2.017 86 L HA 0.107 4.447 4.340 0.000 0.000 0.208 86 L C 2.740 179.491 176.870 -0.198 0.000 1.073 86 L CA 3.545 58.335 54.840 -0.084 0.000 0.745 86 L CB -0.871 41.183 42.059 -0.009 0.000 0.894 86 L HN 0.233 nan 8.230 nan 0.000 0.432 87 T N -0.051 114.326 114.554 -0.295 0.000 2.746 87 T HA -0.132 4.218 4.350 0.000 0.000 0.267 87 T C 1.938 176.190 174.700 -0.746 0.000 1.039 87 T CA 1.273 62.927 62.100 -0.743 0.000 1.142 87 T CB -0.681 67.963 68.868 -0.373 0.000 0.866 87 T HN 0.520 nan 8.240 nan 0.000 0.444 88 A N 1.661 124.263 122.820 -0.363 0.000 1.908 88 A HA 0.085 4.405 4.320 0.000 0.000 0.218 88 A C 2.664 180.127 177.584 -0.201 0.000 1.181 88 A CA 1.981 53.876 52.037 -0.238 0.000 0.627 88 A CB -1.202 17.719 19.000 -0.131 0.000 0.818 88 A HN 0.525 nan 8.150 nan 0.000 0.445 89 A N -0.064 122.651 122.820 -0.176 0.000 1.858 89 A HA 0.024 4.344 4.320 0.000 0.000 0.216 89 A C 2.028 179.657 177.584 0.075 0.000 1.190 89 A CA 1.776 53.796 52.037 -0.027 0.000 0.617 89 A CB -0.948 18.010 19.000 -0.069 0.000 0.827 89 A HN 1.079 nan 8.150 nan 0.000 0.443 90 F N -0.077 119.858 119.950 -0.025 0.000 2.259 90 F HA 0.242 4.769 4.527 0.000 0.000 0.298 90 F C 2.189 178.048 175.800 0.099 0.000 1.088 90 F CA 0.527 58.558 58.000 0.051 0.000 1.358 90 F CB -1.020 37.945 39.000 -0.058 0.000 1.040 90 F HN 0.181 nan 8.300 nan 0.000 0.505 91 A N 0.612 123.309 122.820 -0.206 0.000 1.929 91 A HA -0.059 4.261 4.320 0.000 0.000 0.216 91 A C 2.173 179.783 177.584 0.043 0.000 1.176 91 A CA 1.907 53.916 52.037 -0.047 0.000 0.628 91 A CB -1.443 17.420 19.000 -0.230 0.000 0.816 91 A HN 0.449 nan 8.150 nan 0.000 0.444 92 T N -0.086 114.483 114.554 0.025 0.000 2.746 92 T HA -0.140 4.210 4.350 0.000 0.000 0.267 92 T C 2.024 176.804 174.700 0.134 0.000 1.039 92 T CA 1.829 63.969 62.100 0.067 0.000 1.142 92 T CB -0.180 68.720 68.868 0.054 0.000 0.866 92 T HN 0.564 nan 8.240 nan 0.000 0.444 93 K N 1.124 121.651 120.400 0.212 0.000 2.063 93 K HA 0.008 4.328 4.320 0.000 0.000 0.208 93 K C 2.059 178.806 176.600 0.245 0.000 1.048 93 K CA 1.269 57.697 56.287 0.234 0.000 0.928 93 K CB -0.579 32.110 32.500 0.315 0.000 0.713 93 K HN 0.291 nan 8.250 nan 0.000 0.442 94 L N -0.068 121.287 121.223 0.220 0.000 2.093 94 L HA -0.077 4.263 4.340 0.000 0.000 0.208 94 L C 2.527 179.505 176.870 0.180 0.000 1.085 94 L CA 1.115 56.068 54.840 0.187 0.000 0.755 94 L CB -0.630 41.543 42.059 0.190 0.000 0.904 94 L HN 0.301 nan 8.230 nan 0.000 0.435 95 A N 0.071 122.976 122.820 0.141 0.000 1.940 95 A HA -0.237 4.083 4.320 0.000 0.000 0.219 95 A C 2.130 179.768 177.584 0.090 0.000 1.176 95 A CA 1.717 53.813 52.037 0.099 0.000 0.631 95 A CB -0.467 18.570 19.000 0.063 0.000 0.814 95 A HN 0.444 nan 8.150 nan 0.000 0.446 96 E N -0.949 119.313 120.200 0.103 0.000 2.265 96 E HA -0.157 4.194 4.350 0.000 0.000 0.196 96 E C 0.963 177.526 176.600 -0.061 0.000 0.996 96 E CA 0.926 57.343 56.400 0.027 0.000 0.832 96 E CB -0.164 29.550 29.700 0.023 0.000 0.756 96 E HN 0.752 nan 8.360 nan 0.000 0.491 97 H N -1.003 118.084 119.070 0.028 0.000 2.520 97 H HA 0.169 4.725 4.556 0.000 0.000 0.284 97 H C 0.857 176.202 175.328 0.029 0.000 1.037 97 H CA 0.396 56.459 56.048 0.025 0.000 1.168 97 H CB 0.831 30.610 29.762 0.029 0.000 1.497 97 H HN 0.243 nan 8.280 nan 0.000 0.547 98 G N 1.970 110.833 108.800 0.105 0.000 2.273 98 G HA2 -0.277 3.683 3.960 0.000 0.000 0.280 98 G HA3 -0.277 3.683 3.960 0.000 0.000 0.280 98 G C 0.028 174.984 174.900 0.094 0.000 1.047 98 G CA 0.173 45.319 45.100 0.077 0.000 0.869 98 G HN 0.381 nan 8.290 nan 0.000 0.502 99 I N 1.277 121.918 120.570 0.119 0.000 2.378 99 I HA 0.425 4.595 4.170 0.000 0.000 0.291 99 I C 0.780 176.968 176.117 0.119 0.000 0.992 99 I CA -0.637 60.734 61.300 0.118 0.000 1.154 99 I CB 1.938 40.011 38.000 0.123 0.000 1.315 99 I HN 0.290 nan 8.210 nan 0.000 0.448 100 S N 4.999 120.773 115.700 0.123 0.000 2.562 100 S HA 0.746 5.216 4.470 0.000 0.000 0.275 100 S C -0.187 174.501 174.600 0.148 0.000 1.281 100 S CA -0.693 57.578 58.200 0.118 0.000 1.045 100 S CB 1.696 64.960 63.200 0.107 0.000 0.962 100 S HN 0.706 nan 8.310 nan 0.000 0.503 101 A N 3.350 126.249 122.820 0.131 0.000 2.273 101 A HA 0.558 4.878 4.320 0.000 0.000 0.315 101 A C -0.286 177.366 177.584 0.114 0.000 1.256 101 A CA -0.972 51.164 52.037 0.165 0.000 0.851 101 A CB 0.310 19.449 19.000 0.232 0.000 1.172 101 A HN 0.856 nan 8.150 nan 0.000 0.508 102 N N 2.450 121.213 118.700 0.106 0.000 2.609 102 N HA 0.256 4.996 4.740 0.000 0.000 0.234 102 N C -0.574 175.058 175.510 0.203 0.000 1.001 102 N CA -0.129 52.940 53.050 0.031 0.000 0.926 102 N CB 2.034 40.376 38.487 -0.243 0.000 1.130 102 N HN 0.521 nan 8.380 nan 0.000 0.510 103 V N 2.937 122.959 119.914 0.180 0.000 2.509 103 V HA 0.519 4.639 4.120 0.000 0.000 0.284 103 V C -0.145 176.083 176.094 0.224 0.000 1.047 103 V CA -0.429 62.014 62.300 0.238 0.000 0.952 103 V CB 0.578 32.567 31.823 0.276 0.000 0.988 103 V HN 0.407 nan 8.190 nan 0.000 0.469 104 I N 6.796 127.545 120.570 0.298 0.000 2.411 104 I HA 0.537 4.707 4.170 0.000 0.000 0.284 104 I C 0.567 176.845 176.117 0.268 0.000 1.012 104 I CA -0.668 60.790 61.300 0.263 0.000 1.119 104 I CB 1.579 39.755 38.000 0.293 0.000 1.261 104 I HN 0.814 nan 8.210 nan 0.000 0.448 105 A N 5.313 128.245 122.820 0.187 0.000 2.444 105 A HA 0.589 4.909 4.320 0.000 0.000 0.273 105 A C 0.624 178.322 177.584 0.190 0.000 1.136 105 A CA 0.024 52.149 52.037 0.147 0.000 0.799 105 A CB -0.030 19.021 19.000 0.086 0.000 1.081 105 A HN 0.834 nan 8.150 nan 0.000 0.509 106 G N 0.266 109.215 108.800 0.249 0.000 2.537 106 G HA2 0.368 4.328 3.960 0.000 0.000 0.297 106 G HA3 0.368 4.328 3.960 0.000 0.000 0.297 106 G C 0.547 175.513 174.900 0.109 0.000 1.310 106 G CA -0.235 45.022 45.100 0.262 0.000 1.027 106 G HN 0.729 nan 8.290 nan 0.000 0.505 107 Y N -0.704 119.564 120.300 -0.053 0.000 2.114 107 Y HA -0.169 4.381 4.550 0.000 0.000 0.284 107 Y C 2.446 178.120 175.900 -0.377 0.000 1.143 107 Y CA 2.048 59.990 58.100 -0.264 0.000 1.135 107 Y CB -0.138 38.060 38.460 -0.437 0.000 0.980 107 Y HN 0.462 nan 8.280 nan 0.000 0.499 108 Y N -1.777 118.500 120.300 -0.038 0.000 2.301 108 Y HA 0.060 4.610 4.550 0.000 0.000 0.295 108 Y C 0.678 176.221 175.900 -0.596 0.000 1.119 108 Y CA 0.897 58.777 58.100 -0.367 0.000 1.162 108 Y CB -0.085 38.117 38.460 -0.430 0.000 1.046 108 Y HN 0.006 nan 8.280 nan 0.000 0.538 109 H N -0.891 118.193 119.070 0.024 0.000 2.821 109 H HA 0.235 4.791 4.556 0.000 0.000 0.373 109 H C -1.095 173.969 175.328 -0.440 0.000 1.165 109 H CA -1.278 54.628 56.048 -0.238 0.000 1.154 109 H CB 1.249 30.816 29.762 -0.326 0.000 1.765 109 H HN -0.074 nan 8.280 nan 0.000 0.549 110 D N 1.125 121.383 120.400 -0.237 0.000 2.389 110 D HA 0.144 4.784 4.640 0.000 0.000 0.247 110 D C -0.309 175.698 176.300 -0.488 0.000 1.128 110 D CA 0.307 54.162 54.000 -0.242 0.000 0.884 110 D CB 0.435 41.163 40.800 -0.120 0.000 1.194 110 D HN 0.442 nan 8.370 nan 0.000 0.441 111 H N 1.258 120.316 119.070 -0.019 0.000 2.589 111 H HA 0.478 5.034 4.556 0.000 0.000 0.335 111 H C -0.299 174.954 175.328 -0.126 0.000 1.019 111 H CA -0.596 55.379 56.048 -0.121 0.000 1.213 111 H CB 1.139 30.855 29.762 -0.078 0.000 1.472 111 H HN 0.172 nan 8.280 nan 0.000 0.508 112 I N 3.709 124.176 120.570 -0.173 0.000 2.354 112 I HA 0.220 4.390 4.170 0.000 0.000 0.292 112 I C -0.740 175.255 176.117 -0.203 0.000 0.989 112 I CA -0.513 60.737 61.300 -0.084 0.000 1.188 112 I CB 0.918 38.851 38.000 -0.112 0.000 1.342 112 I HN 0.403 nan 8.210 nan 0.000 0.457 113 F N 6.448 126.447 119.950 0.082 0.000 2.385 113 F HA 0.480 5.007 4.527 0.000 0.000 0.360 113 F C 0.339 176.263 175.800 0.207 0.000 1.122 113 F CA -0.790 57.285 58.000 0.125 0.000 1.090 113 F CB 1.368 40.407 39.000 0.066 0.000 1.150 113 F HN 0.191 nan 8.300 nan 0.000 0.472 114 V N 0.615 120.785 119.914 0.428 0.000 2.919 114 V HA 0.502 4.622 4.120 0.000 0.000 0.316 114 V C -0.218 176.166 176.094 0.483 0.000 1.077 114 V CA -1.244 61.301 62.300 0.409 0.000 0.977 114 V CB 1.571 33.518 31.823 0.206 0.000 1.039 114 V HN 0.611 nan 8.190 nan 0.000 0.441 115 Q N 1.827 121.794 119.800 0.278 0.000 2.310 115 Q HA -0.042 4.298 4.340 0.000 0.000 0.315 115 Q C 0.890 176.905 176.000 0.025 0.000 1.081 115 Q CA 0.364 56.155 55.803 -0.019 0.000 0.981 115 Q CB 0.715 29.434 28.738 -0.032 0.000 1.184 115 Q HN 0.869 nan 8.270 nan 0.000 0.389 116 K N 3.004 123.381 120.400 -0.039 0.000 2.063 116 K HA -0.219 4.101 4.320 0.000 0.000 0.208 116 K C 1.611 178.218 176.600 0.012 0.000 1.048 116 K CA 2.046 58.344 56.287 0.018 0.000 0.928 116 K CB 0.125 32.624 32.500 -0.002 0.000 0.713 116 K HN 0.713 nan 8.250 nan 0.000 0.442 117 E N 0.201 120.394 120.200 -0.013 0.000 2.267 117 E HA -0.185 4.165 4.350 0.000 0.000 0.197 117 E C 1.001 177.610 176.600 0.014 0.000 0.998 117 E CA 1.269 57.668 56.400 -0.003 0.000 0.830 117 E CB 0.015 29.706 29.700 -0.013 0.000 0.751 117 E HN 0.178 nan 8.360 nan 0.000 0.491 118 K N -0.253 120.163 120.400 0.026 0.000 2.387 118 K HA 0.321 4.642 4.320 0.000 0.000 0.203 118 K C 1.493 178.119 176.600 0.043 0.000 1.030 118 K CA 0.338 56.649 56.287 0.040 0.000 1.099 118 K CB 0.866 33.398 32.500 0.054 0.000 0.863 118 K HN 0.161 nan 8.250 nan 0.000 0.529 119 A N 1.059 123.906 122.820 0.044 0.000 1.930 119 A HA -0.210 4.110 4.320 0.000 0.000 0.217 119 A C 2.161 179.757 177.584 0.021 0.000 1.175 119 A CA 1.426 53.490 52.037 0.045 0.000 0.627 119 A CB -0.176 18.857 19.000 0.054 0.000 0.815 119 A HN 0.158 nan 8.150 nan 0.000 0.443 120 Q N -0.461 119.349 119.800 0.015 0.000 2.083 120 Q HA -0.108 4.232 4.340 0.000 0.000 0.198 120 Q C 2.172 178.167 176.000 -0.007 0.000 0.969 120 Q CA 1.787 57.593 55.803 0.004 0.000 0.838 120 Q CB -0.370 28.373 28.738 0.007 0.000 0.900 120 Q HN 0.719 nan 8.270 nan 0.000 0.436 121 Q N -1.043 118.755 119.800 -0.003 0.000 2.135 121 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 121 Q C 1.787 177.743 176.000 -0.074 0.000 0.981 121 Q CA 1.463 57.254 55.803 -0.020 0.000 0.856 121 Q CB -0.127 28.622 28.738 0.018 0.000 0.902 121 Q HN 0.488 nan 8.270 nan 0.000 0.425 122 A N 0.360 123.158 122.820 -0.037 0.000 1.897 122 A HA -0.144 4.176 4.320 0.000 0.000 0.215 122 A C 1.946 179.501 177.584 -0.047 0.000 1.181 122 A CA 0.835 52.849 52.037 -0.039 0.000 0.620 122 A CB -0.526 18.483 19.000 0.015 0.000 0.821 122 A HN 0.364 nan 8.150 nan 0.000 0.443 123 L N -0.326 120.877 121.223 -0.034 0.000 2.017 123 L HA -0.195 4.145 4.340 0.000 0.000 0.208 123 L C 2.421 179.268 176.870 -0.037 0.000 1.073 123 L CA 2.164 56.986 54.840 -0.031 0.000 0.745 123 L CB -0.615 41.432 42.059 -0.021 0.000 0.894 123 L HN 0.352 nan 8.230 nan 0.000 0.432 124 Q N -0.215 119.554 119.800 -0.052 0.000 2.079 124 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 124 Q C 2.356 178.297 176.000 -0.098 0.000 0.974 124 Q CA 1.695 57.463 55.803 -0.058 0.000 0.840 124 Q CB -0.983 27.726 28.738 -0.049 0.000 0.898 124 Q HN 0.641 nan 8.270 nan 0.000 0.430 125 A N 0.931 123.639 122.820 -0.187 0.000 1.902 125 A HA -0.112 4.208 4.320 0.000 0.000 0.217 125 A C 2.238 179.756 177.584 -0.110 0.000 1.181 125 A CA 1.149 53.013 52.037 -0.288 0.000 0.623 125 A CB -0.691 17.955 19.000 -0.590 0.000 0.818 125 A HN 0.321 nan 8.150 nan 0.000 0.443 126 L N -0.838 120.386 121.223 0.001 0.000 2.217 126 L HA -0.040 4.300 4.340 0.000 0.000 0.211 126 L C 2.579 179.562 176.870 0.188 0.000 1.107 126 L CA 0.750 55.695 54.840 0.175 0.000 0.783 126 L CB -0.571 41.552 42.059 0.107 0.000 0.919 126 L HN 0.494 nan 8.230 nan 0.000 0.442 127 G N -0.606 108.230 108.800 0.060 0.000 2.679 127 G HA2 -0.156 3.804 3.960 0.000 0.000 0.212 127 G HA3 -0.156 3.804 3.960 0.000 0.000 0.212 127 G C 1.308 176.228 174.900 0.033 0.000 1.137 127 G CA 0.043 45.173 45.100 0.050 0.000 0.787 127 G HN 0.399 nan 8.290 nan 0.000 0.534 128 E N -0.507 119.674 120.200 -0.032 0.000 2.274 128 E HA -0.005 4.345 4.350 0.000 0.000 0.194 128 E C 1.623 178.159 176.600 -0.107 0.000 0.996 128 E CA 0.148 56.481 56.400 -0.112 0.000 0.840 128 E CB -0.089 29.477 29.700 -0.223 0.000 0.772 128 E HN 0.514 nan 8.360 nan 0.000 0.491 129 F N 0.868 120.829 119.950 0.018 0.000 2.186 129 F HA -0.030 4.497 4.527 0.000 0.000 0.299 129 F C 1.929 177.742 175.800 0.022 0.000 1.090 129 F CA 0.804 58.819 58.000 0.026 0.000 1.307 129 F CB -0.092 38.929 39.000 0.035 0.000 1.019 129 F HN -0.097 nan 8.300 nan 0.000 0.489 130 A N 0.115 123.051 122.820 0.195 0.000 2.604 130 A HA 0.297 4.617 4.320 0.000 0.000 0.248 130 A C 0.146 177.771 177.584 0.067 0.000 1.466 130 A CA 0.189 52.294 52.037 0.114 0.000 1.222 130 A CB -0.902 18.149 19.000 0.085 0.000 0.945 130 A HN 0.433 nan 8.150 nan 0.000 0.600 131 Q N 0.000 119.837 119.800 0.062 0.000 2.315 131 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 131 Q CA 0.000 55.822 55.803 0.033 0.000 1.022 131 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 131 Q HN 0.000 nan 8.270 nan 0.000 0.481