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 3hm2_1_C DATA FIRST_RESID 3 DATA SEQUENCE GQLTKQHVRA LAISALAPKP HETLWDIXXX XGSIAIEWLR STPQTTAVCF DATA SEQUENCE EISEERRERI LSNAINLGVS DRIAVQQGAP RAFDDVPDNP DVIFIGGGLT DATA SEQUENCE APGVFAAAWK RLPVGGRLVA NAVTVESEQX LWALRKQFGG TISSFAISHE DATA SEQUENCE HTVGSFITXK PALPVHQWTV VKA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.859 174.900 -0.068 0.000 0.946 3 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 4 Q N 0.354 120.126 119.800 -0.046 0.000 2.500 4 Q HA 0.279 4.619 4.340 -0.000 0.000 0.213 4 Q C 2.463 178.423 176.000 -0.066 0.000 0.974 4 Q CA 0.433 56.209 55.803 -0.044 0.000 0.918 4 Q CB -0.254 28.464 28.738 -0.033 0.000 0.980 4 Q HN 0.519 nan 8.270 nan 0.000 0.505 5 L N -0.904 120.270 121.223 -0.082 0.000 1.944 5 L HA -0.298 4.042 4.340 -0.000 0.000 0.218 5 L C 2.179 179.064 176.870 0.026 0.000 1.075 5 L CA 1.764 56.573 54.840 -0.053 0.000 0.767 5 L CB -1.049 41.002 42.059 -0.014 0.000 0.890 5 L HN 0.198 nan 8.230 nan 0.000 0.434 6 T N -0.229 114.221 114.554 -0.173 0.000 2.718 6 T HA -0.283 4.067 4.350 -0.000 0.000 0.266 6 T C 1.735 176.528 174.700 0.155 0.000 1.033 6 T CA 1.960 64.097 62.100 0.062 0.000 1.151 6 T CB -0.218 68.602 68.868 -0.081 0.000 0.853 6 T HN 0.344 nan 8.240 nan 0.000 0.466 7 K N 0.669 121.090 120.400 0.036 0.000 2.228 7 K HA 0.014 4.334 4.320 -0.000 0.000 0.202 7 K C 2.436 179.035 176.600 -0.001 0.000 1.051 7 K CA 0.701 57.005 56.287 0.029 0.000 0.960 7 K CB -0.080 32.425 32.500 0.007 0.000 0.743 7 K HN 0.419 nan 8.250 nan 0.000 0.458 8 Q N 0.835 120.592 119.800 -0.072 0.000 2.269 8 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 8 Q C 1.197 177.110 176.000 -0.145 0.000 0.946 8 Q CA 1.245 56.962 55.803 -0.143 0.000 0.877 8 Q CB 0.053 28.649 28.738 -0.237 0.000 0.963 8 Q HN 0.541 nan 8.270 nan 0.000 0.472 9 H N -0.526 118.566 119.070 0.036 0.000 2.428 9 H HA -0.036 4.520 4.556 -0.000 0.000 0.296 9 H C 2.155 177.461 175.328 -0.037 0.000 1.062 9 H CA 1.366 57.427 56.048 0.022 0.000 1.350 9 H CB 0.464 30.282 29.762 0.092 0.000 1.403 9 H HN 0.059 nan 8.280 nan 0.000 0.533 10 V N 0.605 120.575 119.914 0.094 0.000 2.307 10 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 10 V C 2.398 178.472 176.094 -0.032 0.000 1.045 10 V CA 1.909 64.219 62.300 0.017 0.000 1.024 10 V CB -0.476 31.391 31.823 0.073 0.000 0.651 10 V HN 0.324 nan 8.190 nan 0.000 0.449 11 R N 0.432 120.915 120.500 -0.028 0.000 2.083 11 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 11 R C 2.365 178.610 176.300 -0.091 0.000 1.137 11 R CA 1.804 57.861 56.100 -0.072 0.000 0.951 11 R CB -0.572 29.692 30.300 -0.059 0.000 0.851 11 R HN 0.495 nan 8.270 nan 0.000 0.434 12 A N 0.853 123.632 122.820 -0.068 0.000 1.948 12 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 12 A C 2.175 179.708 177.584 -0.084 0.000 1.177 12 A CA 1.412 53.413 52.037 -0.060 0.000 0.636 12 A CB -0.515 18.467 19.000 -0.030 0.000 0.815 12 A HN 0.357 nan 8.150 nan 0.000 0.449 13 L N -1.108 120.030 121.223 -0.142 0.000 2.109 13 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 13 L C 3.063 179.850 176.870 -0.139 0.000 1.086 13 L CA 0.867 55.562 54.840 -0.241 0.000 0.760 13 L CB -0.510 41.195 42.059 -0.589 0.000 0.910 13 L HN 0.420 nan 8.230 nan 0.000 0.437 14 A N 0.847 123.599 122.820 -0.112 0.000 1.858 14 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 14 A C 2.158 179.676 177.584 -0.109 0.000 1.190 14 A CA 1.618 53.590 52.037 -0.107 0.000 0.617 14 A CB -0.581 18.194 19.000 -0.376 0.000 0.827 14 A HN 0.348 nan 8.150 nan 0.000 0.443 15 I N -0.533 119.974 120.570 -0.106 0.000 2.394 15 I HA -0.139 4.031 4.170 -0.000 0.000 0.251 15 I C 2.552 178.695 176.117 0.042 0.000 1.136 15 I CA 1.604 62.902 61.300 -0.002 0.000 1.425 15 I CB -1.440 36.569 38.000 0.016 0.000 1.079 15 I HN 0.384 nan 8.210 nan 0.000 0.425 16 S N 1.455 117.161 115.700 0.010 0.000 2.348 16 S HA -0.144 4.326 4.470 -0.000 0.000 0.221 16 S C 2.325 176.958 174.600 0.056 0.000 1.033 16 S CA 1.648 59.863 58.200 0.026 0.000 1.010 16 S CB -0.243 62.962 63.200 0.009 0.000 0.891 16 S HN 0.534 nan 8.310 nan 0.000 0.442 17 A N 1.222 124.081 122.820 0.064 0.000 1.948 17 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 17 A C 2.187 179.827 177.584 0.094 0.000 1.177 17 A CA 1.680 53.774 52.037 0.095 0.000 0.636 17 A CB -0.794 18.285 19.000 0.131 0.000 0.815 17 A HN 0.603 nan 8.150 nan 0.000 0.449 18 L N -1.861 119.427 121.223 0.108 0.000 2.240 18 L HA 0.139 4.479 4.340 -0.000 0.000 0.211 18 L C 1.531 178.516 176.870 0.192 0.000 1.106 18 L CA 0.413 55.342 54.840 0.148 0.000 0.793 18 L CB -0.488 41.680 42.059 0.183 0.000 0.927 18 L HN 0.557 nan 8.230 nan 0.000 0.446 19 A N -0.256 122.654 122.820 0.150 0.000 2.578 19 A HA -0.130 4.190 4.320 -0.000 0.000 0.298 19 A C -2.025 175.629 177.584 0.117 0.000 1.472 19 A CA -0.535 51.562 52.037 0.100 0.000 0.734 19 A CB -2.230 16.812 19.000 0.070 0.000 1.091 19 A HN 0.191 nan 8.150 nan 0.000 0.426 20 P HA 0.187 nan 4.420 nan 0.000 0.262 20 P C 0.270 177.495 177.300 -0.125 0.000 1.182 20 P CA 0.749 63.785 63.100 -0.106 0.000 0.761 20 P CB 0.434 31.794 31.700 -0.565 0.000 0.795 21 K N 5.413 125.775 120.400 -0.063 0.000 2.139 21 K HA 0.346 4.666 4.320 -0.000 0.000 0.243 21 K C -1.685 174.843 176.600 -0.120 0.000 0.983 21 K CA -1.741 54.489 56.287 -0.095 0.000 0.890 21 K CB 0.844 33.313 32.500 -0.052 0.000 1.090 21 K HN 0.234 nan 8.250 nan 0.000 0.445 22 P HA -0.056 nan 4.420 nan 0.000 0.230 22 P C 0.398 177.786 177.300 0.147 0.000 1.168 22 P CA 1.078 64.158 63.100 -0.033 0.000 0.793 22 P CB 0.249 31.945 31.700 -0.006 0.000 0.851 23 H N -0.262 118.799 119.070 -0.015 0.000 2.556 23 H HA 0.236 4.792 4.556 -0.000 0.000 0.268 23 H C 0.483 175.845 175.328 0.057 0.000 0.996 23 H CA 0.241 56.297 56.048 0.014 0.000 1.157 23 H CB -0.192 29.575 29.762 0.007 0.000 1.355 23 H HN 0.307 nan 8.280 nan 0.000 0.597 24 E N -0.864 119.469 120.200 0.223 0.000 2.263 24 E HA 0.380 4.730 4.350 -0.000 0.000 0.264 24 E C -0.530 176.320 176.600 0.416 0.000 0.923 24 E CA -0.613 55.951 56.400 0.273 0.000 0.802 24 E CB 2.306 32.190 29.700 0.308 0.000 1.228 24 E HN -0.054 nan 8.360 nan 0.000 0.417 25 T N 1.842 116.595 114.554 0.332 0.000 2.848 25 T HA 0.437 4.787 4.350 -0.000 0.000 0.285 25 T C -1.408 173.374 174.700 0.136 0.000 0.995 25 T CA -0.638 61.659 62.100 0.328 0.000 0.970 25 T CB 0.610 69.622 68.868 0.239 0.000 0.976 25 T HN 0.200 nan 8.240 nan 0.000 0.441 26 L N 4.892 126.092 121.223 -0.037 0.000 2.334 26 L HA 0.678 5.018 4.340 -0.000 0.000 0.277 26 L C -1.381 175.580 176.870 0.152 0.000 1.075 26 L CA -0.400 54.172 54.840 -0.446 0.000 0.804 26 L CB 0.875 42.081 42.059 -1.421 0.000 1.174 26 L HN 0.701 nan 8.230 nan 0.000 0.438 27 W N 3.897 125.124 121.300 -0.121 0.000 2.394 27 W HA 0.285 4.945 4.660 -0.000 0.000 0.312 27 W C -0.517 176.087 176.519 0.142 0.000 0.981 27 W CA -1.231 56.195 57.345 0.135 0.000 1.519 27 W CB 0.837 30.415 29.460 0.196 0.000 1.304 27 W HN 0.423 nan 8.180 nan 0.000 0.412 28 D N 2.826 123.408 120.400 0.302 0.000 2.317 28 D HA 0.346 4.986 4.640 -0.000 0.000 0.252 28 D C -0.082 176.429 176.300 0.351 0.000 1.174 28 D CA 0.278 54.461 54.000 0.305 0.000 0.866 28 D CB 0.737 41.663 40.800 0.210 0.000 1.127 28 D HN 0.202 nan 8.370 nan 0.000 0.467 35 S N 0.374 116.099 115.700 0.043 0.000 2.336 35 S HA 0.063 4.533 4.470 -0.000 0.000 0.216 35 S C 2.139 176.744 174.600 0.009 0.000 1.032 35 S CA 1.010 59.226 58.200 0.026 0.000 0.973 35 S CB -0.141 63.076 63.200 0.029 0.000 0.888 35 S HN 0.063 nan 8.310 nan 0.000 0.455 36 I N 3.297 123.863 120.570 -0.008 0.000 2.361 36 I HA 0.004 4.174 4.170 -0.000 0.000 0.251 36 I C 2.858 178.954 176.117 -0.034 0.000 1.133 36 I CA 0.623 61.848 61.300 -0.126 0.000 1.413 36 I CB -2.088 35.636 38.000 -0.460 0.000 1.073 36 I HN 0.389 nan 8.210 nan 0.000 0.424 37 A N 0.960 123.796 122.820 0.026 0.000 1.855 37 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 37 A C 2.371 180.032 177.584 0.128 0.000 1.191 37 A CA 1.421 53.496 52.037 0.064 0.000 0.613 37 A CB -0.904 18.123 19.000 0.046 0.000 0.829 37 A HN 0.269 nan 8.150 nan 0.000 0.442 38 I N -0.238 120.379 120.570 0.077 0.000 2.151 38 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 38 I C 2.460 178.623 176.117 0.077 0.000 1.080 38 I CA 2.033 63.374 61.300 0.068 0.000 1.339 38 I CB -0.233 37.787 38.000 0.033 0.000 1.039 38 I HN 0.403 nan 8.210 nan 0.000 0.409 39 E N 0.046 120.283 120.200 0.062 0.000 2.118 39 E HA -0.291 4.059 4.350 -0.000 0.000 0.195 39 E C 1.920 178.574 176.600 0.090 0.000 0.992 39 E CA 1.281 57.708 56.400 0.046 0.000 0.804 39 E CB -0.554 29.152 29.700 0.009 0.000 0.741 39 E HN 0.609 nan 8.360 nan 0.000 0.458 40 W N 0.473 121.739 121.300 -0.057 0.000 2.538 40 W HA -0.102 4.558 4.660 -0.000 0.000 0.254 40 W C 0.519 177.027 176.519 -0.019 0.000 1.249 40 W CA 0.754 58.075 57.345 -0.041 0.000 1.253 40 W CB -0.015 29.425 29.460 -0.033 0.000 1.130 40 W HN 0.104 nan 8.180 nan 0.000 0.618 41 L N 0.785 122.073 121.223 0.109 0.000 2.607 41 L HA 0.098 4.438 4.340 -0.000 0.000 0.228 41 L C 2.505 179.352 176.870 -0.038 0.000 1.123 41 L CA 0.231 55.085 54.840 0.024 0.000 0.890 41 L CB -0.409 41.705 42.059 0.090 0.000 1.103 41 L HN -0.179 nan 8.230 nan 0.000 0.468 42 R N -0.278 120.195 120.500 -0.045 0.000 2.316 42 R HA 0.073 4.413 4.340 -0.000 0.000 0.201 42 R C 1.585 177.841 176.300 -0.074 0.000 0.888 42 R CA 0.914 56.985 56.100 -0.049 0.000 1.041 42 R CB 0.504 30.787 30.300 -0.028 0.000 1.115 42 R HN 0.251 nan 8.270 nan 0.000 0.559 43 S N -0.651 114.988 115.700 -0.102 0.000 2.535 43 S HA 0.179 4.649 4.470 -0.000 0.000 0.214 43 S C 0.164 174.661 174.600 -0.171 0.000 0.980 43 S CA -0.217 57.913 58.200 -0.116 0.000 0.907 43 S CB 0.813 63.955 63.200 -0.096 0.000 0.790 43 S HN 0.045 nan 8.310 nan 0.000 0.510 44 T N 3.827 118.236 114.554 -0.241 0.000 3.011 44 T HA 0.476 4.826 4.350 -0.000 0.000 0.303 44 T C -3.101 171.460 174.700 -0.231 0.000 0.997 44 T CA -1.221 60.710 62.100 -0.282 0.000 1.007 44 T CB 2.176 70.757 68.868 -0.478 0.000 1.017 44 T HN -0.085 nan 8.240 nan 0.000 0.443 45 P HA 0.255 nan 4.420 nan 0.000 0.272 45 P C -0.037 177.215 177.300 -0.080 0.000 1.230 45 P CA -0.154 62.889 63.100 -0.095 0.000 0.788 45 P CB 0.226 31.890 31.700 -0.060 0.000 0.949 46 Q N -2.579 117.196 119.800 -0.043 0.000 2.422 46 Q HA -0.203 4.137 4.340 -0.000 0.000 0.245 46 Q C -0.325 175.674 176.000 -0.000 0.000 0.922 46 Q CA 1.188 56.984 55.803 -0.010 0.000 1.192 46 Q CB -3.003 25.743 28.738 0.013 0.000 1.641 46 Q HN 0.658 nan 8.270 nan 0.000 0.552 47 T N -1.478 113.040 114.554 -0.060 0.000 2.771 47 T HA 0.588 4.938 4.350 -0.000 0.000 0.281 47 T C 0.166 174.950 174.700 0.140 0.000 0.982 47 T CA -0.159 61.934 62.100 -0.010 0.000 0.978 47 T CB 1.877 70.480 68.868 -0.440 0.000 0.930 47 T HN 0.208 nan 8.240 nan 0.000 0.447 48 T N 0.581 115.323 114.554 0.314 0.000 2.855 48 T HA 0.764 5.114 4.350 -0.000 0.000 0.281 48 T C -0.163 174.775 174.700 0.397 0.000 1.007 48 T CA -1.051 61.219 62.100 0.283 0.000 1.009 48 T CB 1.556 70.531 68.868 0.178 0.000 0.983 48 T HN 1.014 nan 8.240 nan 0.000 0.455 49 A N 2.155 125.142 122.820 0.277 0.000 2.318 49 A HA 0.720 5.039 4.320 -0.000 0.000 0.324 49 A C -0.323 177.286 177.584 0.042 0.000 1.170 49 A CA -0.828 51.304 52.037 0.159 0.000 0.810 49 A CB 0.861 19.957 19.000 0.160 0.000 1.198 49 A HN 0.831 nan 8.150 nan 0.000 0.484 50 V N 1.229 121.142 119.914 -0.003 0.000 2.398 50 V HA 0.395 4.514 4.120 -0.000 0.000 0.286 50 V C 0.006 175.911 176.094 -0.315 0.000 1.026 50 V CA -0.711 61.438 62.300 -0.253 0.000 0.868 50 V CB 0.705 32.276 31.823 -0.420 0.000 0.982 50 V HN 0.955 nan 8.190 nan 0.000 0.443 51 C N 4.681 123.706 119.300 -0.458 0.000 2.397 51 C HA 0.773 5.233 4.460 -0.000 0.000 0.343 51 C C -0.370 174.231 174.990 -0.648 0.000 1.188 51 C CA -0.549 58.282 59.018 -0.312 0.000 1.992 51 C CB 0.880 28.522 27.740 -0.164 0.000 2.358 51 C HN 0.776 nan 8.230 nan 0.000 0.518 52 F N 1.914 121.783 119.950 -0.135 0.000 2.499 52 F HA 0.509 5.036 4.527 -0.000 0.000 0.333 52 F C -0.010 175.716 175.800 -0.123 0.000 1.138 52 F CA -0.346 57.539 58.000 -0.193 0.000 0.945 52 F CB 1.290 40.105 39.000 -0.309 0.000 1.181 52 F HN 0.444 nan 8.300 nan 0.000 0.435 53 E N 3.046 123.251 120.200 0.008 0.000 2.302 53 E HA 0.358 4.708 4.350 -0.000 0.000 0.263 53 E C -0.204 176.388 176.600 -0.014 0.000 0.897 53 E CA -0.339 56.063 56.400 0.003 0.000 0.809 53 E CB 1.383 31.078 29.700 -0.008 0.000 1.270 53 E HN 0.605 nan 8.360 nan 0.000 0.410 54 I N 2.475 123.041 120.570 -0.007 0.000 2.614 54 I HA -0.037 4.132 4.170 -0.000 0.000 0.258 54 I C 0.665 176.775 176.117 -0.012 0.000 1.189 54 I CA 0.856 62.148 61.300 -0.014 0.000 1.462 54 I CB 0.219 38.213 38.000 -0.009 0.000 1.092 54 I HN 0.409 nan 8.210 nan 0.000 0.442 55 S N 0.292 115.988 115.700 -0.007 0.000 2.439 55 S HA 0.097 4.567 4.470 -0.000 0.000 0.282 55 S C 1.240 175.833 174.600 -0.013 0.000 1.170 55 S CA -0.467 57.730 58.200 -0.006 0.000 1.054 55 S CB 0.416 63.617 63.200 0.001 0.000 0.956 55 S HN 0.290 nan 8.310 nan 0.000 0.490 56 E N 2.872 123.064 120.200 -0.014 0.000 2.070 56 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 56 E C 1.567 178.158 176.600 -0.015 0.000 1.004 56 E CA 1.623 58.013 56.400 -0.018 0.000 0.805 56 E CB -0.033 29.657 29.700 -0.016 0.000 0.744 56 E HN 0.821 nan 8.360 nan 0.000 0.451 57 E N 1.038 121.232 120.200 -0.009 0.000 2.072 57 E HA -0.151 4.198 4.350 -0.000 0.000 0.191 57 E C 1.923 178.520 176.600 -0.005 0.000 0.985 57 E CA 1.301 57.697 56.400 -0.006 0.000 0.801 57 E CB 0.011 29.709 29.700 -0.003 0.000 0.750 57 E HN 0.102 nan 8.360 nan 0.000 0.452 58 R N -0.252 120.246 120.500 -0.003 0.000 2.115 58 R HA -0.002 4.338 4.340 -0.000 0.000 0.230 58 R C 2.551 178.847 176.300 -0.007 0.000 1.111 58 R CA 1.223 57.323 56.100 0.000 0.000 0.976 58 R CB -0.194 30.110 30.300 0.007 0.000 0.870 58 R HN 0.096 nan 8.270 nan 0.000 0.445 59 R N 0.811 121.302 120.500 -0.015 0.000 2.070 59 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 59 R C 2.094 178.378 176.300 -0.026 0.000 1.138 59 R CA 1.449 57.532 56.100 -0.028 0.000 0.936 59 R CB -0.247 30.029 30.300 -0.039 0.000 0.839 59 R HN 0.211 nan 8.270 nan 0.000 0.429 60 E N 0.178 120.365 120.200 -0.021 0.000 2.284 60 E HA -0.242 4.108 4.350 -0.000 0.000 0.200 60 E C 1.856 178.447 176.600 -0.014 0.000 1.008 60 E CA 1.271 57.660 56.400 -0.018 0.000 0.829 60 E CB 0.150 29.842 29.700 -0.014 0.000 0.744 60 E HN 0.246 nan 8.360 nan 0.000 0.491 61 R N -0.527 119.966 120.500 -0.011 0.000 2.090 61 R HA 0.046 4.386 4.340 -0.000 0.000 0.219 61 R C 2.392 178.688 176.300 -0.007 0.000 1.100 61 R CA 0.852 56.948 56.100 -0.006 0.000 0.991 61 R CB -0.072 30.227 30.300 -0.001 0.000 0.893 61 R HN 0.234 nan 8.270 nan 0.000 0.443 62 I N 0.984 121.548 120.570 -0.010 0.000 2.202 62 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 62 I C 2.327 178.435 176.117 -0.015 0.000 1.091 62 I CA 0.912 62.206 61.300 -0.010 0.000 1.368 62 I CB -0.257 37.733 38.000 -0.017 0.000 1.058 62 I HN 0.105 nan 8.210 nan 0.000 0.410 63 L N 0.241 121.450 121.223 -0.023 0.000 2.141 63 L HA -0.137 4.202 4.340 -0.000 0.000 0.209 63 L C 2.586 179.446 176.870 -0.016 0.000 1.094 63 L CA 1.668 56.494 54.840 -0.024 0.000 0.763 63 L CB -0.707 41.333 42.059 -0.032 0.000 0.908 63 L HN 0.141 nan 8.230 nan 0.000 0.437 64 S N -0.275 115.417 115.700 -0.013 0.000 2.351 64 S HA -0.220 4.250 4.470 -0.000 0.000 0.220 64 S C 1.877 176.473 174.600 -0.007 0.000 1.035 64 S CA 1.886 60.080 58.200 -0.010 0.000 1.031 64 S CB -0.353 62.842 63.200 -0.008 0.000 0.928 64 S HN 0.678 nan 8.310 nan 0.000 0.433 65 N N 0.785 119.482 118.700 -0.005 0.000 2.376 65 N HA 0.089 4.829 4.740 -0.000 0.000 0.177 65 N C 1.869 177.378 175.510 -0.002 0.000 1.024 65 N CA 0.781 53.829 53.050 -0.003 0.000 0.893 65 N CB -0.318 38.168 38.487 -0.001 0.000 0.980 65 N HN 0.486 nan 8.380 nan 0.000 0.439 66 A N 1.082 123.901 122.820 -0.002 0.000 2.104 66 A HA -0.176 4.144 4.320 -0.000 0.000 0.223 66 A C 2.054 179.636 177.584 -0.002 0.000 1.164 66 A CA 1.225 53.262 52.037 0.001 0.000 0.659 66 A CB -0.417 18.581 19.000 -0.003 0.000 0.808 66 A HN 0.167 nan 8.150 nan 0.000 0.465 67 I N -0.230 120.337 120.570 -0.005 0.000 2.585 67 I HA -0.108 4.062 4.170 -0.000 0.000 0.254 67 I C 1.840 177.953 176.117 -0.006 0.000 1.129 67 I CA 0.846 62.142 61.300 -0.006 0.000 1.455 67 I CB -0.312 37.683 38.000 -0.007 0.000 1.111 67 I HN 0.235 nan 8.210 nan 0.000 0.433 68 N N 1.020 119.717 118.700 -0.006 0.000 2.060 68 N HA -0.173 4.567 4.740 -0.000 0.000 0.195 68 N C 1.368 176.874 175.510 -0.007 0.000 1.028 68 N CA 1.563 54.610 53.050 -0.006 0.000 0.861 68 N CB -0.562 37.921 38.487 -0.006 0.000 1.029 68 N HN 0.321 nan 8.380 nan 0.000 0.428 69 L N -1.252 119.967 121.223 -0.006 0.000 2.685 69 L HA 0.410 4.750 4.340 -0.000 0.000 0.233 69 L C 0.760 177.626 176.870 -0.007 0.000 1.173 69 L CA -0.195 54.641 54.840 -0.008 0.000 0.961 69 L CB -0.542 41.512 42.059 -0.007 0.000 1.217 69 L HN 0.102 nan 8.230 nan 0.000 0.478 70 G N 1.254 110.051 108.800 -0.006 0.000 2.350 70 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.298 70 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.298 70 G C 0.290 175.187 174.900 -0.005 0.000 1.037 70 G CA 0.476 45.572 45.100 -0.007 0.000 1.074 70 G HN 0.289 nan 8.290 nan 0.000 0.511 71 V N -0.927 118.987 119.914 -0.001 0.000 3.372 71 V HA 0.122 4.242 4.120 -0.000 0.000 0.304 71 V C 2.183 178.281 176.094 0.007 0.000 1.530 71 V CA 1.050 63.353 62.300 0.005 0.000 1.080 71 V CB 0.060 31.890 31.823 0.012 0.000 0.929 71 V HN 0.827 nan 8.190 nan 0.000 0.455 72 S N 0.945 116.645 115.700 0.001 0.000 2.400 72 S HA -0.222 4.248 4.470 -0.000 0.000 0.232 72 S C 1.109 175.706 174.600 -0.005 0.000 1.025 72 S CA 1.940 60.138 58.200 -0.004 0.000 0.993 72 S CB -0.359 62.836 63.200 -0.008 0.000 0.808 72 S HN 0.571 nan 8.310 nan 0.000 0.478 73 D N 0.547 120.945 120.400 -0.003 0.000 2.325 73 D HA 0.223 4.863 4.640 -0.000 0.000 0.225 73 D C 1.678 177.981 176.300 0.004 0.000 1.096 73 D CA 0.116 54.114 54.000 -0.004 0.000 0.844 73 D CB -0.006 40.791 40.800 -0.005 0.000 0.925 73 D HN 0.438 nan 8.370 nan 0.000 0.513 74 R N -0.188 120.320 120.500 0.013 0.000 2.221 74 R HA 0.269 4.609 4.340 -0.000 0.000 0.195 74 R C 0.809 177.132 176.300 0.038 0.000 0.956 74 R CA -0.208 55.912 56.100 0.032 0.000 1.064 74 R CB 0.956 31.282 30.300 0.044 0.000 1.049 74 R HN 0.156 nan 8.270 nan 0.000 0.534 75 I N 1.396 121.980 120.570 0.023 0.000 2.474 75 I HA 0.173 4.343 4.170 -0.000 0.000 0.287 75 I C -0.769 175.324 176.117 -0.039 0.000 1.048 75 I CA -0.153 61.150 61.300 0.005 0.000 1.383 75 I CB 1.127 39.129 38.000 0.004 0.000 1.412 75 I HN -0.007 nan 8.210 nan 0.000 0.531 76 A N 7.724 130.493 122.820 -0.085 0.000 2.277 76 A HA 0.532 4.852 4.320 -0.000 0.000 0.318 76 A C -0.728 176.718 177.584 -0.230 0.000 1.339 76 A CA -0.525 51.425 52.037 -0.145 0.000 0.875 76 A CB 0.664 19.566 19.000 -0.163 0.000 1.158 76 A HN 0.502 nan 8.150 nan 0.000 0.514 77 V N 4.619 124.422 119.914 -0.185 0.000 2.387 77 V HA 0.129 4.249 4.120 -0.000 0.000 0.260 77 V C 0.316 176.255 176.094 -0.258 0.000 1.054 77 V CA -0.159 62.013 62.300 -0.212 0.000 0.967 77 V CB 0.265 32.013 31.823 -0.125 0.000 1.036 77 V HN 0.896 nan 8.190 nan 0.000 0.481 78 Q N 2.931 122.481 119.800 -0.416 0.000 2.199 78 Q HA 0.495 4.835 4.340 -0.000 0.000 0.205 78 Q C -0.018 175.846 176.000 -0.227 0.000 1.001 78 Q CA -0.458 55.111 55.803 -0.391 0.000 1.019 78 Q CB 1.431 29.744 28.738 -0.708 0.000 1.132 78 Q HN 0.749 nan 8.270 nan 0.000 0.530 79 Q N -0.903 118.816 119.800 -0.134 0.000 2.394 79 Q HA 0.525 4.865 4.340 -0.000 0.000 0.166 79 Q C 0.042 176.025 176.000 -0.029 0.000 1.037 79 Q CA -0.494 55.268 55.803 -0.068 0.000 1.023 79 Q CB 0.068 28.770 28.738 -0.060 0.000 2.067 79 Q HN 0.734 nan 8.270 nan 0.000 0.502 80 G N -0.539 108.232 108.800 -0.049 0.000 2.503 80 G HA2 0.444 4.404 3.960 -0.000 0.000 0.257 80 G HA3 0.444 4.404 3.960 -0.000 0.000 0.257 80 G C -0.605 174.187 174.900 -0.179 0.000 1.214 80 G CA -0.034 45.024 45.100 -0.069 0.000 0.839 80 G HN 0.585 nan 8.290 nan 0.000 0.559 81 A N 2.199 124.875 122.820 -0.241 0.000 2.346 81 A HA 0.522 4.842 4.320 -0.000 0.000 0.255 81 A C -1.299 176.190 177.584 -0.158 0.000 1.113 81 A CA -0.705 51.097 52.037 -0.391 0.000 0.798 81 A CB 0.333 19.201 19.000 -0.220 0.000 1.073 81 A HN 0.467 nan 8.150 nan 0.000 0.502 82 P HA 0.236 nan 4.420 nan 0.000 0.262 82 P C 0.702 177.955 177.300 -0.078 0.000 1.304 82 P CA 0.262 63.338 63.100 -0.040 0.000 0.859 82 P CB 0.315 32.216 31.700 0.336 0.000 1.310 83 R N -0.171 120.267 120.500 -0.103 0.000 2.313 83 R HA 0.222 4.562 4.340 -0.000 0.000 0.199 83 R C 1.879 178.125 176.300 -0.089 0.000 0.958 83 R CA 0.523 56.603 56.100 -0.034 0.000 1.047 83 R CB -0.424 29.873 30.300 -0.006 0.000 0.955 83 R HN 0.089 nan 8.270 nan 0.000 0.481 84 A N 0.112 122.779 122.820 -0.255 0.000 2.014 84 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 84 A C 1.379 178.900 177.584 -0.106 0.000 1.163 84 A CA 0.858 52.791 52.037 -0.173 0.000 0.652 84 A CB -0.391 18.543 19.000 -0.110 0.000 0.808 84 A HN 0.205 nan 8.150 nan 0.000 0.449 85 F N 1.458 121.365 119.950 -0.070 0.000 2.120 85 F HA -0.215 4.312 4.527 -0.000 0.000 0.300 85 F C 1.874 177.710 175.800 0.059 0.000 1.095 85 F CA 1.531 59.482 58.000 -0.082 0.000 1.249 85 F CB -0.697 38.260 39.000 -0.072 0.000 0.995 85 F HN 0.265 nan 8.300 nan 0.000 0.480 86 D N -0.071 120.455 120.400 0.210 0.000 2.263 86 D HA -0.154 4.486 4.640 -0.000 0.000 0.208 86 D C 1.677 178.044 176.300 0.111 0.000 0.971 86 D CA 1.135 55.224 54.000 0.148 0.000 0.867 86 D CB -0.529 40.331 40.800 0.101 0.000 0.929 86 D HN 0.331 nan 8.370 nan 0.000 0.492 87 D N 0.515 120.967 120.400 0.088 0.000 2.144 87 D HA -0.078 4.562 4.640 -0.000 0.000 0.199 87 D C 0.672 177.019 176.300 0.079 0.000 0.984 87 D CA 0.612 54.646 54.000 0.056 0.000 0.834 87 D CB 0.310 41.120 40.800 0.016 0.000 0.955 87 D HN 0.124 nan 8.370 nan 0.000 0.465 88 V N 3.102 123.099 119.914 0.138 0.000 2.304 88 V HA 0.100 4.220 4.120 -0.000 0.000 0.262 88 V C -1.309 174.946 176.094 0.268 0.000 1.061 88 V CA -1.015 61.395 62.300 0.183 0.000 0.872 88 V CB 1.262 33.188 31.823 0.172 0.000 1.077 88 V HN -0.013 nan 8.190 nan 0.000 0.480 89 P HA -0.068 nan 4.420 nan 0.000 0.220 89 P C 0.444 177.845 177.300 0.168 0.000 1.152 89 P CA 0.707 63.899 63.100 0.153 0.000 0.812 89 P CB 0.396 32.153 31.700 0.095 0.000 0.792 90 D N 1.023 121.541 120.400 0.196 0.000 2.371 90 D HA 0.013 4.653 4.640 -0.000 0.000 0.256 90 D C -0.108 176.327 176.300 0.226 0.000 1.193 90 D CA -0.092 54.011 54.000 0.173 0.000 0.881 90 D CB 0.104 41.001 40.800 0.162 0.000 1.143 90 D HN -0.176 nan 8.370 nan 0.000 0.473 91 N N 3.863 122.589 118.700 0.044 0.000 2.399 91 N HA 0.316 5.055 4.740 -0.000 0.000 0.250 91 N C -2.296 173.018 175.510 -0.326 0.000 1.272 91 N CA -1.087 51.864 53.050 -0.166 0.000 0.928 91 N CB 0.575 38.939 38.487 -0.205 0.000 1.158 91 N HN 0.326 nan 8.380 nan 0.000 0.463 92 P HA 0.364 nan 4.420 nan 0.000 0.283 92 P C -0.461 176.565 177.300 -0.457 0.000 1.278 92 P CA -0.258 62.331 63.100 -0.853 0.000 0.834 92 P CB 0.970 31.722 31.700 -1.579 0.000 1.150 93 D N -1.456 118.763 120.400 -0.301 0.000 2.626 93 D HA 0.098 4.737 4.640 -0.000 0.000 0.274 93 D C -0.148 176.038 176.300 -0.191 0.000 1.045 93 D CA 0.658 54.543 54.000 -0.191 0.000 0.925 93 D CB 0.111 40.882 40.800 -0.049 0.000 1.260 93 D HN 0.018 nan 8.370 nan 0.000 0.490 94 V N 1.451 121.251 119.914 -0.191 0.000 2.864 94 V HA 0.512 4.632 4.120 -0.000 0.000 0.314 94 V C -0.525 175.430 176.094 -0.231 0.000 1.073 94 V CA -0.872 61.306 62.300 -0.203 0.000 0.956 94 V CB 2.677 34.381 31.823 -0.198 0.000 1.023 94 V HN 0.015 nan 8.190 nan 0.000 0.435 95 I N 2.928 123.408 120.570 -0.151 0.000 2.533 95 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 95 I C -1.590 174.571 176.117 0.072 0.000 1.056 95 I CA -0.320 60.952 61.300 -0.047 0.000 1.057 95 I CB 2.276 40.217 38.000 -0.098 0.000 1.240 95 I HN 0.556 nan 8.210 nan 0.000 0.423 96 F N 7.234 127.165 119.950 -0.032 0.000 2.477 96 F HA 0.592 5.119 4.527 -0.000 0.000 0.335 96 F C -0.767 175.081 175.800 0.079 0.000 1.130 96 F CA -0.635 57.369 58.000 0.006 0.000 0.948 96 F CB 1.172 40.160 39.000 -0.021 0.000 1.154 96 F HN 0.182 nan 8.300 nan 0.000 0.439 97 I N 5.562 125.842 120.570 -0.484 0.000 2.354 97 I HA 0.278 4.447 4.170 -0.000 0.000 0.286 97 I C 0.791 176.396 176.117 -0.853 0.000 1.007 97 I CA -0.600 60.462 61.300 -0.397 0.000 1.167 97 I CB 1.567 39.508 38.000 -0.099 0.000 1.320 97 I HN 0.854 nan 8.210 nan 0.000 0.458 98 G N 4.588 112.963 108.800 -0.709 0.000 3.574 98 G HA2 0.492 4.452 3.960 -0.000 0.000 0.262 98 G HA3 0.492 4.452 3.960 -0.000 0.000 0.262 98 G C 0.603 175.438 174.900 -0.109 0.000 1.231 98 G CA 0.207 45.036 45.100 -0.451 0.000 1.608 98 G HN 0.988 nan 8.290 nan 0.000 0.628 99 G N -1.214 107.521 108.800 -0.109 0.000 2.663 99 G HA2 0.424 4.384 3.960 -0.000 0.000 0.686 99 G HA3 0.424 4.384 3.960 -0.000 0.000 0.686 99 G C 0.702 175.608 174.900 0.009 0.000 1.288 99 G CA 0.356 45.450 45.100 -0.010 0.000 0.836 99 G HN 1.991 nan 8.290 nan 0.000 0.584 100 G N -1.593 107.227 108.800 0.032 0.000 2.131 100 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.223 100 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.223 100 G C 1.252 176.191 174.900 0.066 0.000 0.990 100 G CA 0.763 45.890 45.100 0.046 0.000 0.671 100 G HN 1.465 nan 8.290 nan 0.000 0.521 101 L N 0.654 121.913 121.223 0.060 0.000 2.156 101 L HA -0.024 4.315 4.340 -0.000 0.000 0.208 101 L C 3.179 180.077 176.870 0.048 0.000 1.095 101 L CA 2.211 57.098 54.840 0.078 0.000 0.770 101 L CB -0.458 41.624 42.059 0.039 0.000 0.914 101 L HN 0.552 nan 8.230 nan 0.000 0.439 102 T N -2.203 112.367 114.554 0.027 0.000 2.867 102 T HA 0.011 4.361 4.350 -0.000 0.000 0.268 102 T C 1.046 175.765 174.700 0.032 0.000 1.057 102 T CA 0.470 62.578 62.100 0.014 0.000 1.136 102 T CB -0.415 68.458 68.868 0.008 0.000 0.874 102 T HN 0.237 nan 8.240 nan 0.000 0.466 103 A N 3.887 126.736 122.820 0.049 0.000 2.484 103 A HA 0.489 4.808 4.320 -0.000 0.000 0.268 103 A C -2.147 175.482 177.584 0.075 0.000 1.114 103 A CA -1.347 50.723 52.037 0.055 0.000 0.780 103 A CB -0.374 18.659 19.000 0.055 0.000 1.061 103 A HN 0.287 nan 8.150 nan 0.000 0.505 104 P HA 0.245 nan 4.420 nan 0.000 0.268 104 P C 1.289 178.644 177.300 0.093 0.000 1.208 104 P CA 1.441 64.585 63.100 0.073 0.000 0.777 104 P CB 0.587 32.318 31.700 0.052 0.000 0.875 105 G N 0.100 108.964 108.800 0.107 0.000 2.322 105 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.264 105 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.264 105 G C 1.025 176.016 174.900 0.152 0.000 0.992 105 G CA 0.634 45.804 45.100 0.117 0.000 0.624 105 G HN 0.407 nan 8.290 nan 0.000 0.543 106 V N 0.315 120.331 119.914 0.170 0.000 2.273 106 V HA 0.090 4.210 4.120 -0.000 0.000 0.242 106 V C 2.146 178.356 176.094 0.194 0.000 1.035 106 V CA 2.290 64.718 62.300 0.213 0.000 1.013 106 V CB -0.891 31.044 31.823 0.186 0.000 0.652 106 V HN 0.426 nan 8.190 nan 0.000 0.452 107 F N 1.478 121.477 119.950 0.081 0.000 2.046 107 F HA -0.163 4.363 4.527 -0.000 0.000 0.297 107 F C 2.393 178.229 175.800 0.059 0.000 1.123 107 F CA 1.841 59.882 58.000 0.069 0.000 1.199 107 F CB -0.640 38.409 39.000 0.082 0.000 0.972 107 F HN 0.076 nan 8.300 nan 0.000 0.474 108 A N 0.939 123.961 122.820 0.336 0.000 1.894 108 A HA -0.345 3.975 4.320 -0.000 0.000 0.220 108 A C 2.419 180.007 177.584 0.008 0.000 1.237 108 A CA 2.917 55.073 52.037 0.199 0.000 0.660 108 A CB -1.856 17.260 19.000 0.193 0.000 0.835 108 A HN 0.667 nan 8.150 nan 0.000 0.461 109 A N -1.016 121.797 122.820 -0.011 0.000 1.940 109 A HA 0.122 4.442 4.320 -0.000 0.000 0.219 109 A C 2.431 179.804 177.584 -0.353 0.000 1.176 109 A CA 2.507 54.485 52.037 -0.098 0.000 0.631 109 A CB -0.849 18.172 19.000 0.035 0.000 0.814 109 A HN 1.293 nan 8.150 nan 0.000 0.446 110 A N -2.230 120.301 122.820 -0.482 0.000 2.030 110 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 110 A C 1.967 179.252 177.584 -0.498 0.000 1.164 110 A CA 0.724 52.367 52.037 -0.656 0.000 0.697 110 A CB -0.694 17.935 19.000 -0.618 0.000 0.827 110 A HN 0.833 nan 8.150 nan 0.000 0.457 111 W N 1.390 122.259 121.300 -0.718 0.000 2.421 111 W HA -0.095 4.565 4.660 -0.000 0.000 0.270 111 W C 1.339 177.583 176.519 -0.458 0.000 1.233 111 W CA 1.483 58.414 57.345 -0.689 0.000 1.226 111 W CB 0.033 28.980 29.460 -0.855 0.000 1.121 111 W HN 0.309 nan 8.180 nan 0.000 0.579 112 K N -0.087 120.143 120.400 -0.285 0.000 2.116 112 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 112 K C 1.833 178.235 176.600 -0.329 0.000 1.052 112 K CA 0.579 56.712 56.287 -0.257 0.000 0.952 112 K CB -0.162 32.255 32.500 -0.137 0.000 0.729 112 K HN -0.207 nan 8.250 nan 0.000 0.446 113 R N 0.885 121.150 120.500 -0.393 0.000 2.323 113 R HA 0.060 4.400 4.340 -0.000 0.000 0.198 113 R C 0.043 176.007 176.300 -0.560 0.000 0.988 113 R CA 0.140 55.982 56.100 -0.429 0.000 1.041 113 R CB -0.589 29.426 30.300 -0.474 0.000 0.926 113 R HN 0.050 nan 8.270 nan 0.000 0.476 114 L N 2.851 123.726 121.223 -0.580 0.000 2.262 114 L HA 0.378 4.718 4.340 -0.000 0.000 0.288 114 L C -2.266 174.276 176.870 -0.547 0.000 1.035 114 L CA -2.425 52.045 54.840 -0.616 0.000 0.820 114 L CB 1.317 42.954 42.059 -0.703 0.000 1.204 114 L HN -0.134 nan 8.230 nan 0.000 0.424 115 P HA -0.022 nan 4.420 nan 0.000 0.266 115 P C -0.129 176.962 177.300 -0.348 0.000 1.195 115 P CA -0.079 62.824 63.100 -0.327 0.000 0.768 115 P CB 0.652 32.205 31.700 -0.246 0.000 0.838 116 V N 2.571 122.311 119.914 -0.291 0.000 2.901 116 V HA 0.175 4.295 4.120 -0.000 0.000 0.307 116 V C 1.928 177.909 176.094 -0.188 0.000 1.084 116 V CA 2.089 64.239 62.300 -0.251 0.000 1.184 116 V CB -0.266 31.457 31.823 -0.166 0.000 0.941 116 V HN 1.081 nan 8.190 nan 0.000 0.493 117 G N 3.323 112.028 108.800 -0.158 0.000 2.267 117 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.257 117 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.257 117 G C 0.652 175.472 174.900 -0.134 0.000 0.998 117 G CA 0.158 45.191 45.100 -0.112 0.000 0.620 117 G HN 1.494 nan 8.290 nan 0.000 0.529 118 G N 0.097 108.772 108.800 -0.209 0.000 2.441 118 G HA2 0.501 4.460 3.960 -0.000 0.000 0.243 118 G HA3 0.501 4.460 3.960 -0.000 0.000 0.243 118 G C 0.270 175.043 174.900 -0.211 0.000 1.281 118 G CA 0.003 44.965 45.100 -0.231 0.000 0.854 118 G HN 0.612 nan 8.290 nan 0.000 0.560 119 R N 0.032 120.436 120.500 -0.159 0.000 2.674 119 R HA 0.751 5.090 4.340 -0.000 0.000 0.266 119 R C -0.699 175.517 176.300 -0.141 0.000 1.016 119 R CA -0.765 55.265 56.100 -0.117 0.000 1.062 119 R CB 1.828 32.095 30.300 -0.056 0.000 1.142 119 R HN 0.453 nan 8.270 nan 0.000 0.517 120 L N 0.420 121.554 121.223 -0.148 0.000 2.466 120 L HA 0.577 4.917 4.340 -0.000 0.000 0.258 120 L C -1.768 174.988 176.870 -0.191 0.000 0.973 120 L CA -0.841 53.894 54.840 -0.175 0.000 0.826 120 L CB 2.448 44.378 42.059 -0.215 0.000 1.372 120 L HN 0.334 nan 8.230 nan 0.000 0.409 121 V N 3.188 123.066 119.914 -0.061 0.000 2.668 121 V HA 0.871 4.990 4.120 -0.000 0.000 0.304 121 V C -0.638 175.479 176.094 0.039 0.000 1.071 121 V CA -0.204 62.123 62.300 0.044 0.000 0.894 121 V CB 1.775 33.736 31.823 0.231 0.000 1.008 121 V HN 0.866 nan 8.190 nan 0.000 0.425 122 A N 4.130 126.986 122.820 0.061 0.000 2.374 122 A HA 0.882 5.202 4.320 -0.000 0.000 0.305 122 A C -0.789 176.853 177.584 0.097 0.000 1.053 122 A CA -0.650 51.395 52.037 0.012 0.000 0.726 122 A CB 1.303 20.428 19.000 0.207 0.000 1.229 122 A HN 0.699 nan 8.150 nan 0.000 0.431 123 N N 0.318 119.010 118.700 -0.014 0.000 2.466 123 N HA 0.790 5.530 4.740 -0.000 0.000 0.294 123 N C -0.616 174.947 175.510 0.089 0.000 1.129 123 N CA 0.083 53.203 53.050 0.117 0.000 0.931 123 N CB 1.878 40.465 38.487 0.167 0.000 1.193 123 N HN 0.953 nan 8.380 nan 0.000 0.500 124 A N 0.426 123.335 122.820 0.147 0.000 2.437 124 A HA 0.502 4.821 4.320 -0.000 0.000 0.293 124 A C -0.509 177.178 177.584 0.172 0.000 1.038 124 A CA -0.506 51.602 52.037 0.119 0.000 0.708 124 A CB 1.097 20.142 19.000 0.075 0.000 1.251 124 A HN 0.448 nan 8.150 nan 0.000 0.409 125 V N 2.616 122.611 119.914 0.135 0.000 3.252 125 V HA 0.258 4.378 4.120 -0.000 0.000 0.320 125 V C 0.514 176.674 176.094 0.110 0.000 1.459 125 V CA 1.337 63.728 62.300 0.151 0.000 1.095 125 V CB 0.043 31.950 31.823 0.139 0.000 0.997 125 V HN 1.193 nan 8.190 nan 0.000 0.469 126 T N -3.974 110.627 114.554 0.079 0.000 2.949 126 T HA 0.462 4.812 4.350 -0.000 0.000 0.287 126 T C 1.013 175.732 174.700 0.031 0.000 1.034 126 T CA 0.073 62.204 62.100 0.053 0.000 1.018 126 T CB 1.748 70.639 68.868 0.039 0.000 1.135 126 T HN -0.220 nan 8.240 nan 0.000 0.532 127 V N 1.321 121.246 119.914 0.019 0.000 2.295 127 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 127 V C 2.635 178.723 176.094 -0.009 0.000 1.049 127 V CA 2.176 64.475 62.300 -0.002 0.000 1.024 127 V CB -0.990 30.831 31.823 -0.003 0.000 0.648 127 V HN 0.920 nan 8.190 nan 0.000 0.447 128 E N 0.047 120.245 120.200 -0.003 0.000 2.072 128 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 128 E C 2.393 178.987 176.600 -0.010 0.000 0.985 128 E CA 1.478 57.873 56.400 -0.008 0.000 0.801 128 E CB -0.537 29.160 29.700 -0.004 0.000 0.750 128 E HN 0.471 nan 8.360 nan 0.000 0.452 129 S N 0.625 116.325 115.700 0.001 0.000 2.359 129 S HA -0.257 4.213 4.470 -0.000 0.000 0.222 129 S C 1.960 176.547 174.600 -0.021 0.000 1.038 129 S CA 1.515 59.716 58.200 0.001 0.000 1.051 129 S CB -0.334 62.883 63.200 0.028 0.000 0.944 129 S HN 0.341 nan 8.310 nan 0.000 0.433 130 E N 1.006 121.193 120.200 -0.021 0.000 2.153 130 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 130 E C 0.861 177.489 176.600 0.046 0.000 0.988 130 E CA 0.590 56.959 56.400 -0.052 0.000 0.811 130 E CB 0.031 29.632 29.700 -0.165 0.000 0.746 130 E HN 0.587 nan 8.360 nan 0.000 0.466 134 W N 1.235 122.303 121.300 -0.386 0.000 2.418 134 W HA 0.059 4.719 4.660 -0.000 0.000 0.292 134 W C 2.544 178.815 176.519 -0.413 0.000 1.213 134 W CA 1.402 58.524 57.345 -0.371 0.000 1.283 134 W CB -0.125 29.183 29.460 -0.254 0.000 1.119 134 W HN 0.208 nan 8.180 nan 0.000 0.542 135 A N 0.744 123.449 122.820 -0.192 0.000 1.851 135 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 135 A C 1.930 179.214 177.584 -0.500 0.000 1.195 135 A CA 1.947 53.810 52.037 -0.290 0.000 0.622 135 A CB -1.206 17.641 19.000 -0.256 0.000 0.831 135 A HN 0.268 nan 8.150 nan 0.000 0.444 136 L N -0.848 119.970 121.223 -0.675 0.000 2.042 136 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 136 L C 2.808 179.087 176.870 -0.985 0.000 1.076 136 L CA 1.816 56.151 54.840 -0.841 0.000 0.749 136 L CB -0.710 40.754 42.059 -0.991 0.000 0.893 136 L HN 0.441 nan 8.230 nan 0.000 0.432 137 R N 1.433 121.142 120.500 -1.317 0.000 2.070 137 R HA -0.182 4.158 4.340 -0.000 0.000 0.233 137 R C 2.167 178.227 176.300 -0.399 0.000 1.137 137 R CA 1.752 57.223 56.100 -1.049 0.000 0.945 137 R CB -0.154 29.439 30.300 -1.178 0.000 0.845 137 R HN 0.180 nan 8.270 nan 0.000 0.430 138 K N 0.507 120.707 120.400 -0.334 0.000 2.360 138 K HA -0.121 4.199 4.320 -0.000 0.000 0.201 138 K C 2.037 178.478 176.600 -0.264 0.000 1.046 138 K CA 1.137 57.309 56.287 -0.191 0.000 0.945 138 K CB 0.006 32.435 32.500 -0.117 0.000 0.750 138 K HN 0.331 nan 8.250 nan 0.000 0.464 139 Q N -1.323 118.189 119.800 -0.479 0.000 2.226 139 Q HA 0.020 4.360 4.340 -0.000 0.000 0.199 139 Q C 0.579 176.238 176.000 -0.568 0.000 0.945 139 Q CA 0.893 56.285 55.803 -0.684 0.000 0.861 139 Q CB 0.325 28.332 28.738 -1.218 0.000 0.953 139 Q HN 0.272 nan 8.270 nan 0.000 0.490 140 F N -0.710 119.226 119.950 -0.023 0.000 2.704 140 F HA 0.413 4.940 4.527 -0.000 0.000 0.304 140 F C 1.146 177.087 175.800 0.236 0.000 1.094 140 F CA 0.459 58.520 58.000 0.102 0.000 1.275 140 F CB 0.746 39.702 39.000 -0.073 0.000 1.073 140 F HN 0.245 nan 8.300 nan 0.000 0.586 141 G N 0.230 109.217 108.800 0.310 0.000 2.481 141 G HA2 0.313 4.273 3.960 -0.000 0.000 0.230 141 G HA3 0.313 4.273 3.960 -0.000 0.000 0.230 141 G C 0.339 175.545 174.900 0.510 0.000 1.210 141 G CA -0.316 44.966 45.100 0.302 0.000 0.936 141 G HN 1.241 nan 8.290 nan 0.000 0.583 142 G N -2.581 106.472 108.800 0.422 0.000 2.782 142 G HA2 0.378 4.338 3.960 -0.000 0.000 0.228 142 G HA3 0.378 4.338 3.960 -0.000 0.000 0.228 142 G C -0.084 175.064 174.900 0.415 0.000 1.372 142 G CA 0.665 46.048 45.100 0.472 0.000 0.862 142 G HN 2.065 nan 8.290 nan 0.000 0.547 143 T N -0.080 114.699 114.554 0.375 0.000 2.863 143 T HA 0.645 4.995 4.350 -0.000 0.000 0.285 143 T C 0.077 174.924 174.700 0.245 0.000 1.009 143 T CA -0.282 61.959 62.100 0.236 0.000 0.989 143 T CB 1.082 70.043 68.868 0.156 0.000 1.004 143 T HN 0.607 nan 8.240 nan 0.000 0.455 144 I N 2.737 123.330 120.570 0.037 0.000 2.362 144 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 144 I C -0.012 176.107 176.117 0.003 0.000 0.994 144 I CA -0.150 61.112 61.300 -0.064 0.000 1.158 144 I CB 1.659 39.332 38.000 -0.545 0.000 1.315 144 I HN 0.527 nan 8.210 nan 0.000 0.451 145 S N 3.469 119.158 115.700 -0.018 0.000 2.634 145 S HA 0.775 5.245 4.470 -0.000 0.000 0.296 145 S C -0.744 173.598 174.600 -0.431 0.000 1.104 145 S CA -0.751 57.334 58.200 -0.193 0.000 0.920 145 S CB 2.081 65.147 63.200 -0.223 0.000 1.111 145 S HN 0.679 nan 8.310 nan 0.000 0.493 146 S N 0.483 115.746 115.700 -0.728 0.000 2.564 146 S HA 0.823 5.293 4.470 -0.000 0.000 0.274 146 S C -1.689 172.342 174.600 -0.949 0.000 1.124 146 S CA -0.844 56.837 58.200 -0.866 0.000 0.869 146 S CB 0.691 63.382 63.200 -0.847 0.000 1.105 146 S HN 0.446 nan 8.310 nan 0.000 0.472 147 F N 0.857 120.736 119.950 -0.119 0.000 2.496 147 F HA 0.720 5.247 4.527 -0.000 0.000 0.341 147 F C 0.336 176.108 175.800 -0.048 0.000 1.134 147 F CA -0.833 57.136 58.000 -0.052 0.000 0.968 147 F CB 1.892 40.887 39.000 -0.009 0.000 1.205 147 F HN 0.895 nan 8.300 nan 0.000 0.436 148 A N 5.632 128.497 122.820 0.075 0.000 2.341 148 A HA 0.760 5.080 4.320 -0.000 0.000 0.326 148 A C -0.472 177.130 177.584 0.031 0.000 1.402 148 A CA -0.410 51.656 52.037 0.047 0.000 0.957 148 A CB -0.194 18.813 19.000 0.012 0.000 1.151 148 A HN 0.760 nan 8.150 nan 0.000 0.533 149 I N 2.063 122.653 120.570 0.033 0.000 2.404 149 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 149 I C -0.011 176.051 176.117 -0.091 0.000 0.992 149 I CA -0.175 61.085 61.300 -0.065 0.000 1.149 149 I CB 2.076 40.048 38.000 -0.046 0.000 1.315 149 I HN 0.494 nan 8.210 nan 0.000 0.446 150 S N 4.563 120.135 115.700 -0.213 0.000 2.536 150 S HA 0.592 5.062 4.470 -0.000 0.000 0.298 150 S C -0.810 173.578 174.600 -0.353 0.000 1.083 150 S CA -0.766 57.357 58.200 -0.127 0.000 0.995 150 S CB 1.608 64.780 63.200 -0.046 0.000 1.058 150 S HN 0.490 nan 8.310 nan 0.000 0.488 151 H N 0.889 119.977 119.070 0.030 0.000 2.679 151 H HA 0.301 4.857 4.556 -0.000 0.000 0.367 151 H C -0.367 175.004 175.328 0.073 0.000 1.162 151 H CA -0.917 55.159 56.048 0.047 0.000 1.181 151 H CB 1.432 31.240 29.762 0.077 0.000 1.693 151 H HN 0.758 nan 8.280 nan 0.000 0.538 152 E N 1.078 121.387 120.200 0.181 0.000 2.366 152 E HA 0.062 4.412 4.350 -0.000 0.000 0.266 152 E C -0.936 175.760 176.600 0.160 0.000 1.015 152 E CA -0.003 56.477 56.400 0.134 0.000 0.906 152 E CB 0.522 30.274 29.700 0.086 0.000 0.979 152 E HN 0.545 nan 8.360 nan 0.000 0.443 153 H N 2.246 121.356 119.070 0.067 0.000 2.658 153 H HA 0.302 4.858 4.556 -0.000 0.000 0.337 153 H C -1.223 174.143 175.328 0.063 0.000 1.009 153 H CA -0.636 55.449 56.048 0.062 0.000 1.231 153 H CB 1.846 31.643 29.762 0.057 0.000 1.508 153 H HN 0.578 nan 8.280 nan 0.000 0.517 154 T N 4.547 119.016 114.554 -0.141 0.000 2.875 154 T HA 0.398 4.748 4.350 -0.000 0.000 0.284 154 T C -0.794 173.941 174.700 0.058 0.000 0.995 154 T CA -0.550 61.553 62.100 0.005 0.000 1.060 154 T CB 0.692 69.550 68.868 -0.015 0.000 0.967 154 T HN 0.351 nan 8.240 nan 0.000 0.476 155 V N 4.376 124.380 119.914 0.151 0.000 2.380 155 V HA 0.492 4.611 4.120 -0.000 0.000 0.268 155 V C 1.094 177.254 176.094 0.111 0.000 1.008 155 V CA 0.101 62.498 62.300 0.161 0.000 0.823 155 V CB 0.437 32.393 31.823 0.222 0.000 1.053 155 V HN 1.221 nan 8.190 nan 0.000 0.446 156 G N 4.818 113.652 108.800 0.056 0.000 2.752 156 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.349 156 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.349 156 G C 1.042 175.942 174.900 0.000 0.000 1.181 156 G CA 1.045 46.154 45.100 0.015 0.000 0.949 156 G HN 1.470 nan 8.290 nan 0.000 0.562 157 S N -0.190 115.473 115.700 -0.061 0.000 2.602 157 S HA 0.673 5.143 4.470 -0.000 0.000 0.246 157 S C -0.286 174.202 174.600 -0.187 0.000 1.009 157 S CA -0.061 58.046 58.200 -0.155 0.000 1.052 157 S CB 0.044 63.075 63.200 -0.282 0.000 0.778 157 S HN 0.653 nan 8.310 nan 0.000 0.455 158 F N 0.625 120.591 119.950 0.026 0.000 2.628 158 F HA 0.565 5.091 4.527 -0.000 0.000 0.309 158 F C -0.710 175.117 175.800 0.044 0.000 1.108 158 F CA -2.149 55.871 58.000 0.034 0.000 0.971 158 F CB 1.646 40.669 39.000 0.038 0.000 1.279 158 F HN 0.037 nan 8.300 nan 0.000 0.441 159 I N 2.650 123.384 120.570 0.274 0.000 2.441 159 I HA 0.640 4.810 4.170 -0.000 0.000 0.295 159 I C -0.037 176.119 176.117 0.064 0.000 0.994 159 I CA -0.438 60.946 61.300 0.140 0.000 1.144 159 I CB 2.173 40.235 38.000 0.104 0.000 1.314 159 I HN 0.673 nan 8.210 nan 0.000 0.445 163 P HA 0.151 nan 4.420 nan 0.000 0.280 163 P C -0.386 176.962 177.300 0.080 0.000 1.300 163 P CA -0.244 62.888 63.100 0.053 0.000 0.785 163 P CB 1.257 32.974 31.700 0.028 0.000 0.874 164 A N 5.215 128.111 122.820 0.126 0.000 2.409 164 A HA 0.194 4.514 4.320 -0.000 0.000 0.246 164 A C 0.537 178.182 177.584 0.102 0.000 1.099 164 A CA -0.412 51.706 52.037 0.136 0.000 0.789 164 A CB -0.210 18.913 19.000 0.204 0.000 1.053 164 A HN 0.580 nan 8.150 nan 0.000 0.503 165 L N 1.021 122.305 121.223 0.101 0.000 2.461 165 L HA 0.231 4.571 4.340 -0.000 0.000 0.272 165 L C -1.770 175.170 176.870 0.117 0.000 1.197 165 L CA -1.316 53.584 54.840 0.099 0.000 0.836 165 L CB 0.353 42.469 42.059 0.096 0.000 1.105 165 L HN 0.509 nan 8.230 nan 0.000 0.477 166 P HA 0.204 nan 4.420 nan 0.000 0.279 166 P C -0.993 176.400 177.300 0.154 0.000 1.239 166 P CA -0.322 62.845 63.100 0.112 0.000 0.789 166 P CB 1.228 32.984 31.700 0.095 0.000 0.933 167 V N 3.692 123.697 119.914 0.152 0.000 2.417 167 V HA 0.239 4.359 4.120 -0.000 0.000 0.291 167 V C -0.170 175.996 176.094 0.120 0.000 1.024 167 V CA -0.491 61.943 62.300 0.223 0.000 0.861 167 V CB 0.754 32.743 31.823 0.278 0.000 0.985 167 V HN 0.568 nan 8.190 nan 0.000 0.436 168 H N 2.946 122.126 119.070 0.183 0.000 2.473 168 H HA 0.555 5.111 4.556 -0.000 0.000 0.327 168 H C -0.159 175.282 175.328 0.188 0.000 1.105 168 H CA -0.150 55.975 56.048 0.129 0.000 1.280 168 H CB 1.088 30.889 29.762 0.065 0.000 1.450 168 H HN 0.587 nan 8.280 nan 0.000 0.492 169 Q N 2.835 122.804 119.800 0.282 0.000 2.320 169 Q HA 0.173 4.512 4.340 -0.000 0.000 0.268 169 Q C -1.363 174.809 176.000 0.286 0.000 1.023 169 Q CA -0.968 55.034 55.803 0.333 0.000 0.744 169 Q CB 1.210 30.256 28.738 0.513 0.000 1.246 169 Q HN 0.616 nan 8.270 nan 0.000 0.462 170 W N 3.452 124.764 121.300 0.020 0.000 2.272 170 W HA 0.416 5.076 4.660 -0.000 0.000 0.318 170 W C -0.974 175.582 176.519 0.062 0.000 1.255 170 W CA -0.083 57.245 57.345 -0.028 0.000 1.200 170 W CB 1.338 30.748 29.460 -0.083 0.000 1.170 170 W HN 0.448 nan 8.180 nan 0.000 0.549 171 T N 5.686 120.190 114.554 -0.084 0.000 2.965 171 T HA 0.426 4.776 4.350 -0.000 0.000 0.306 171 T C -1.318 173.161 174.700 -0.368 0.000 0.991 171 T CA -0.478 61.486 62.100 -0.226 0.000 1.001 171 T CB 1.181 70.057 68.868 0.015 0.000 0.984 171 T HN 0.304 nan 8.240 nan 0.000 0.446 172 V N 4.029 123.604 119.914 -0.565 0.000 2.914 172 V HA 0.791 4.911 4.120 -0.000 0.000 0.314 172 V C -0.866 175.170 176.094 -0.097 0.000 1.084 172 V CA -0.546 61.590 62.300 -0.273 0.000 0.963 172 V CB 2.311 33.931 31.823 -0.339 0.000 1.025 172 V HN 0.651 nan 8.190 nan 0.000 0.432 173 V N 4.857 124.787 119.914 0.027 0.000 2.532 173 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 173 V C 0.091 176.240 176.094 0.091 0.000 1.041 173 V CA -0.689 61.623 62.300 0.020 0.000 0.926 173 V CB 1.760 33.594 31.823 0.019 0.000 0.992 173 V HN 0.891 nan 8.190 nan 0.000 0.457 174 K N 2.775 123.153 120.400 -0.037 0.000 2.174 174 K HA 0.700 5.020 4.320 -0.000 0.000 0.275 174 K C -0.146 176.428 176.600 -0.045 0.000 1.015 174 K CA -0.209 56.013 56.287 -0.108 0.000 0.933 174 K CB 1.273 33.361 32.500 -0.688 0.000 1.025 174 K HN 0.848 nan 8.250 nan 0.000 0.463 175 A N 0.000 122.868 122.820 0.079 0.000 2.254 175 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 175 A CA 0.000 52.079 52.037 0.070 0.000 0.836 175 A CB 0.000 19.089 19.000 0.148 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486