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_D DATA FIRST_RESID 3 DATA SEQUENCE GQLTKQHVRA LAISALAPKP HETLWDIXXX SGSIAIEWLR SXXQTTAVCF DATA SEQUENCE EISEERRERI LSNAINLGVS DRIAVQQGAP RAFDDVPDNP DVIFIGGGLT DATA SEQUENCE APGVFAAAWK RLPVGGRLVA NAVTVESEQX LWALRKQFGG TISSFAISHE DATA SEQUENCE HTXGSFITXK 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 0.000 174.871 174.900 -0.048 0.000 0.946 3 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 4 Q N 0.325 120.099 119.800 -0.043 0.000 2.437 4 Q HA 0.067 4.408 4.340 0.000 0.000 0.210 4 Q C 2.358 178.305 176.000 -0.089 0.000 0.972 4 Q CA 0.653 56.427 55.803 -0.047 0.000 0.903 4 Q CB 0.078 28.793 28.738 -0.037 0.000 0.967 4 Q HN 0.387 nan 8.270 nan 0.000 0.486 5 L N 0.541 121.696 121.223 -0.114 0.000 1.944 5 L HA -0.218 4.122 4.340 0.000 0.000 0.218 5 L C 2.343 179.071 176.870 -0.236 0.000 1.075 5 L CA 2.164 56.894 54.840 -0.183 0.000 0.767 5 L CB -1.224 40.767 42.059 -0.112 0.000 0.890 5 L HN 0.060 nan 8.230 nan 0.000 0.434 6 T N -0.660 113.853 114.554 -0.068 0.000 2.760 6 T HA -0.268 4.082 4.350 0.000 0.000 0.269 6 T C 1.773 176.550 174.700 0.127 0.000 1.047 6 T CA 1.938 64.178 62.100 0.233 0.000 1.139 6 T CB -0.163 68.761 68.868 0.093 0.000 0.855 6 T HN 0.401 nan 8.240 nan 0.000 0.471 7 K N 0.680 121.084 120.400 0.007 0.000 2.148 7 K HA -0.087 4.233 4.320 0.000 0.000 0.204 7 K C 2.444 179.015 176.600 -0.047 0.000 1.050 7 K CA 1.007 57.297 56.287 0.005 0.000 0.942 7 K CB -0.155 32.344 32.500 -0.002 0.000 0.724 7 K HN 0.458 nan 8.250 nan 0.000 0.446 8 Q N 0.809 120.508 119.800 -0.168 0.000 2.119 8 Q HA -0.187 4.153 4.340 0.000 0.000 0.201 8 Q C 1.713 177.592 176.000 -0.202 0.000 0.972 8 Q CA 1.352 57.018 55.803 -0.228 0.000 0.847 8 Q CB 0.058 28.591 28.738 -0.342 0.000 0.903 8 Q HN 0.516 nan 8.270 nan 0.000 0.433 9 H N -0.302 118.782 119.070 0.023 0.000 2.395 9 H HA -0.045 4.511 4.556 0.000 0.000 0.299 9 H C 2.390 177.696 175.328 -0.037 0.000 1.070 9 H CA 1.341 57.393 56.048 0.007 0.000 1.356 9 H CB -0.200 29.601 29.762 0.064 0.000 1.401 9 H HN 0.121 nan 8.280 nan 0.000 0.524 10 V N 1.557 121.534 119.914 0.106 0.000 2.255 10 V HA -0.271 3.850 4.120 0.000 0.000 0.247 10 V C 2.594 178.688 176.094 0.001 0.000 1.051 10 V CA 1.885 64.216 62.300 0.053 0.000 1.018 10 V CB -0.385 31.496 31.823 0.096 0.000 0.641 10 V HN 0.344 nan 8.190 nan 0.000 0.445 11 R N 0.029 120.523 120.500 -0.010 0.000 2.075 11 R HA -0.051 4.289 4.340 0.000 0.000 0.232 11 R C 2.462 178.717 176.300 -0.075 0.000 1.126 11 R CA 1.283 57.354 56.100 -0.048 0.000 0.963 11 R CB -0.664 29.611 30.300 -0.041 0.000 0.858 11 R HN 0.522 nan 8.270 nan 0.000 0.435 12 A N 1.361 124.145 122.820 -0.060 0.000 1.948 12 A HA -0.179 4.141 4.320 0.000 0.000 0.220 12 A C 2.137 179.668 177.584 -0.089 0.000 1.177 12 A CA 1.389 53.390 52.037 -0.060 0.000 0.636 12 A CB -0.497 18.486 19.000 -0.029 0.000 0.815 12 A HN 0.191 nan 8.150 nan 0.000 0.449 13 L N -1.326 119.816 121.223 -0.134 0.000 2.068 13 L HA -0.068 4.272 4.340 0.000 0.000 0.204 13 L C 3.103 179.892 176.870 -0.136 0.000 1.076 13 L CA 0.883 55.589 54.840 -0.223 0.000 0.753 13 L CB -0.509 41.247 42.059 -0.505 0.000 0.910 13 L HN 0.398 nan 8.230 nan 0.000 0.439 14 A N 0.172 122.928 122.820 -0.107 0.000 1.908 14 A HA -0.208 4.112 4.320 0.000 0.000 0.218 14 A C 2.226 179.729 177.584 -0.135 0.000 1.181 14 A CA 1.491 53.463 52.037 -0.109 0.000 0.627 14 A CB -0.603 18.208 19.000 -0.315 0.000 0.818 14 A HN 0.276 nan 8.150 nan 0.000 0.445 15 I N -0.380 120.113 120.570 -0.129 0.000 2.226 15 I HA -0.170 4.001 4.170 0.000 0.000 0.245 15 I C 2.747 178.857 176.117 -0.012 0.000 1.100 15 I CA 1.782 63.050 61.300 -0.055 0.000 1.374 15 I CB -1.132 36.834 38.000 -0.056 0.000 1.057 15 I HN 0.396 nan 8.210 nan 0.000 0.413 16 S N 0.640 116.323 115.700 -0.028 0.000 2.359 16 S HA -0.212 4.259 4.470 0.000 0.000 0.222 16 S C 2.217 176.832 174.600 0.025 0.000 1.038 16 S CA 1.883 60.079 58.200 -0.007 0.000 1.051 16 S CB -0.186 63.004 63.200 -0.018 0.000 0.944 16 S HN 0.517 nan 8.310 nan 0.000 0.433 17 A N 1.116 123.959 122.820 0.038 0.000 1.933 17 A HA 0.035 4.356 4.320 0.000 0.000 0.218 17 A C 2.228 179.855 177.584 0.072 0.000 1.175 17 A CA 1.329 53.408 52.037 0.070 0.000 0.628 17 A CB -0.724 18.341 19.000 0.110 0.000 0.814 17 A HN 0.571 nan 8.150 nan 0.000 0.444 18 L N -1.506 119.763 121.223 0.076 0.000 1.994 18 L HA -0.044 4.296 4.340 0.000 0.000 0.208 18 L C 1.604 178.582 176.870 0.180 0.000 1.071 18 L CA 0.820 55.740 54.840 0.134 0.000 0.745 18 L CB -0.684 41.475 42.059 0.167 0.000 0.892 18 L HN 0.623 nan 8.230 nan 0.000 0.431 19 A N -0.626 122.267 122.820 0.121 0.000 2.429 19 A HA -0.105 4.215 4.320 0.000 0.000 0.290 19 A C -2.103 175.513 177.584 0.053 0.000 1.439 19 A CA -0.493 51.579 52.037 0.058 0.000 0.731 19 A CB -2.278 16.752 19.000 0.050 0.000 1.138 19 A HN 0.205 nan 8.150 nan 0.000 0.384 20 P HA 0.365 nan 4.420 nan 0.000 0.270 20 P C 0.244 177.458 177.300 -0.143 0.000 1.223 20 P CA 0.284 63.233 63.100 -0.251 0.000 0.785 20 P CB 0.518 31.693 31.700 -0.876 0.000 0.923 21 K N 1.902 122.260 120.400 -0.070 0.000 2.328 21 K HA 0.423 4.743 4.320 0.000 0.000 0.246 21 K C -2.470 174.092 176.600 -0.063 0.000 0.955 21 K CA -2.278 53.988 56.287 -0.036 0.000 0.817 21 K CB 1.326 33.854 32.500 0.046 0.000 1.208 21 K HN 0.335 nan 8.250 nan 0.000 0.432 22 P HA -0.113 nan 4.420 nan 0.000 0.261 22 P C -0.730 176.626 177.300 0.093 0.000 1.183 22 P CA 0.867 63.927 63.100 -0.066 0.000 0.761 22 P CB 0.130 31.907 31.700 0.128 0.000 0.785 23 H N -1.502 117.565 119.070 -0.004 0.000 2.992 23 H HA -0.160 4.396 4.556 0.000 0.000 0.266 23 H C 0.029 175.411 175.328 0.090 0.000 1.200 23 H CA 0.714 56.785 56.048 0.039 0.000 1.135 23 H CB -1.717 28.057 29.762 0.020 0.000 1.282 23 H HN 0.567 nan 8.280 nan 0.000 0.351 24 E N 1.089 121.414 120.200 0.208 0.000 2.266 24 E HA 0.288 4.639 4.350 0.000 0.000 0.277 24 E C -0.053 176.797 176.600 0.417 0.000 1.018 24 E CA -0.307 56.270 56.400 0.296 0.000 0.840 24 E CB 1.047 30.956 29.700 0.349 0.000 1.082 24 E HN 0.123 nan 8.360 nan 0.000 0.395 25 T N 3.172 117.867 114.554 0.235 0.000 2.856 25 T HA 0.350 4.700 4.350 0.000 0.000 0.292 25 T C -0.667 173.990 174.700 -0.071 0.000 0.980 25 T CA -0.431 61.765 62.100 0.159 0.000 1.091 25 T CB 0.465 69.385 68.868 0.087 0.000 0.936 25 T HN 0.234 nan 8.240 nan 0.000 0.503 26 L N 3.170 124.220 121.223 -0.288 0.000 2.346 26 L HA 0.668 5.008 4.340 0.000 0.000 0.276 26 L C -1.818 175.058 176.870 0.011 0.000 1.006 26 L CA -0.543 53.945 54.840 -0.588 0.000 0.817 26 L CB 1.239 42.322 42.059 -1.627 0.000 1.272 26 L HN 0.627 nan 8.230 nan 0.000 0.421 27 W N 3.921 125.129 121.300 -0.153 0.000 2.299 27 W HA 0.322 4.982 4.660 0.000 0.000 0.319 27 W C -0.631 175.948 176.519 0.100 0.000 1.008 27 W CA -0.993 56.415 57.345 0.105 0.000 1.384 27 W CB 1.228 30.749 29.460 0.102 0.000 1.220 27 W HN 0.446 nan 8.180 nan 0.000 0.402 28 D N 3.856 124.453 120.400 0.329 0.000 2.428 28 D HA 0.297 4.937 4.640 0.000 0.000 0.221 28 D C 0.199 176.686 176.300 0.311 0.000 1.123 28 D CA 0.006 54.187 54.000 0.301 0.000 0.869 28 D CB 0.386 41.328 40.800 0.236 0.000 1.032 28 D HN 0.199 nan 8.370 nan 0.000 0.506 34 G N 1.177 110.013 108.800 0.059 0.000 2.184 34 G HA2 -0.261 3.699 3.960 0.000 0.000 0.206 34 G HA3 -0.261 3.699 3.960 0.000 0.000 0.206 34 G C 1.043 175.983 174.900 0.066 0.000 0.995 34 G CA 0.667 45.800 45.100 0.055 0.000 0.651 34 G HN 1.162 nan 8.290 nan 0.000 0.511 35 S N 0.442 116.187 115.700 0.075 0.000 2.369 35 S HA -0.105 4.365 4.470 0.000 0.000 0.225 35 S C 2.118 176.750 174.600 0.052 0.000 1.043 35 S CA 1.471 59.707 58.200 0.060 0.000 1.074 35 S CB -0.162 63.082 63.200 0.073 0.000 0.962 35 S HN 0.366 nan 8.310 nan 0.000 0.433 36 I N 1.721 122.330 120.570 0.066 0.000 2.585 36 I HA 0.083 4.253 4.170 0.000 0.000 0.254 36 I C 2.804 178.971 176.117 0.083 0.000 1.129 36 I CA 0.797 62.092 61.300 -0.008 0.000 1.455 36 I CB -1.834 36.037 38.000 -0.215 0.000 1.111 36 I HN 0.258 nan 8.210 nan 0.000 0.433 37 A N 1.700 124.587 122.820 0.112 0.000 1.859 37 A HA -0.263 4.058 4.320 0.000 0.000 0.218 37 A C 2.313 180.001 177.584 0.174 0.000 1.209 37 A CA 1.952 54.071 52.037 0.136 0.000 0.639 37 A CB -1.022 18.037 19.000 0.098 0.000 0.835 37 A HN 0.260 nan 8.150 nan 0.000 0.450 38 I N -0.353 120.282 120.570 0.108 0.000 2.087 38 I HA -0.315 3.855 4.170 0.000 0.000 0.240 38 I C 2.524 178.691 176.117 0.082 0.000 1.054 38 I CA 2.303 63.652 61.300 0.080 0.000 1.311 38 I CB -0.399 37.627 38.000 0.045 0.000 1.024 38 I HN 0.569 nan 8.210 nan 0.000 0.402 39 E N -0.206 120.035 120.200 0.069 0.000 2.038 39 E HA -0.315 4.035 4.350 0.000 0.000 0.195 39 E C 2.167 178.804 176.600 0.061 0.000 1.000 39 E CA 1.679 58.100 56.400 0.036 0.000 0.803 39 E CB -0.466 29.237 29.700 0.006 0.000 0.750 39 E HN 0.636 nan 8.360 nan 0.000 0.448 40 W N 1.031 122.291 121.300 -0.068 0.000 2.274 40 W HA -0.278 4.382 4.660 0.000 0.000 0.314 40 W C 1.534 178.028 176.519 -0.042 0.000 1.254 40 W CA 1.349 58.661 57.345 -0.055 0.000 1.265 40 W CB -0.309 29.133 29.460 -0.030 0.000 1.141 40 W HN 0.189 nan 8.180 nan 0.000 0.505 41 L N -0.355 120.912 121.223 0.073 0.000 2.446 41 L HA -0.025 4.315 4.340 0.000 0.000 0.219 41 L C 2.815 179.634 176.870 -0.085 0.000 1.116 41 L CA 0.318 55.162 54.840 0.006 0.000 0.844 41 L CB -0.471 41.651 42.059 0.105 0.000 0.970 41 L HN -0.140 nan 8.230 nan 0.000 0.457 42 R N -0.311 120.139 120.500 -0.085 0.000 2.074 42 R HA 0.042 4.382 4.340 0.000 0.000 0.218 42 R C 1.390 177.615 176.300 -0.125 0.000 1.137 42 R CA 0.759 56.808 56.100 -0.084 0.000 0.998 42 R CB 0.207 30.475 30.300 -0.054 0.000 0.895 42 R HN 0.325 nan 8.270 nan 0.000 0.442 47 T N -1.481 112.936 114.554 -0.228 0.000 2.927 47 T HA 0.790 5.140 4.350 0.000 0.000 0.281 47 T C 0.515 175.292 174.700 0.129 0.000 0.998 47 T CA -0.272 61.801 62.100 -0.045 0.000 1.019 47 T CB 1.996 70.746 68.868 -0.196 0.000 1.061 47 T HN 0.148 nan 8.240 nan 0.000 0.518 48 T N -1.298 113.466 114.554 0.350 0.000 2.930 48 T HA 0.817 5.167 4.350 0.000 0.000 0.290 48 T C -0.689 174.250 174.700 0.399 0.000 1.052 48 T CA -1.082 61.206 62.100 0.314 0.000 1.017 48 T CB 1.603 70.593 68.868 0.203 0.000 1.137 48 T HN 1.184 nan 8.240 nan 0.000 0.511 49 A N 0.862 123.826 122.820 0.240 0.000 2.455 49 A HA 0.720 5.040 4.320 0.000 0.000 0.300 49 A C -1.095 176.536 177.584 0.077 0.000 1.040 49 A CA -0.808 51.302 52.037 0.121 0.000 0.697 49 A CB 1.610 20.703 19.000 0.155 0.000 1.265 49 A HN 0.823 nan 8.150 nan 0.000 0.407 50 V N 1.122 121.083 119.914 0.079 0.000 2.378 50 V HA 0.361 4.481 4.120 0.000 0.000 0.288 50 V C -0.180 175.846 176.094 -0.113 0.000 1.016 50 V CA -0.663 61.582 62.300 -0.092 0.000 0.840 50 V CB 0.921 32.638 31.823 -0.178 0.000 0.994 50 V HN 0.962 nan 8.190 nan 0.000 0.431 51 C N 5.525 124.682 119.300 -0.239 0.000 2.350 51 C HA 0.697 5.157 4.460 0.000 0.000 0.348 51 C C -0.218 174.550 174.990 -0.370 0.000 1.260 51 C CA -0.520 58.431 59.018 -0.111 0.000 1.966 51 C CB 0.187 27.883 27.740 -0.073 0.000 2.380 51 C HN 0.696 nan 8.230 nan 0.000 0.535 52 F N 2.440 122.293 119.950 -0.163 0.000 2.426 52 F HA 0.532 5.059 4.527 0.000 0.000 0.348 52 F C 0.256 175.964 175.800 -0.154 0.000 1.124 52 F CA -0.442 57.425 58.000 -0.223 0.000 1.008 52 F CB 1.162 39.944 39.000 -0.364 0.000 1.139 52 F HN 0.413 nan 8.300 nan 0.000 0.452 53 E N 3.124 123.312 120.200 -0.020 0.000 2.343 53 E HA 0.391 4.741 4.350 0.000 0.000 0.260 53 E C 0.437 177.014 176.600 -0.037 0.000 0.908 53 E CA -0.303 56.084 56.400 -0.022 0.000 0.814 53 E CB 0.709 30.391 29.700 -0.029 0.000 1.302 53 E HN 0.550 nan 8.360 nan 0.000 0.408 54 I N 0.845 121.397 120.570 -0.030 0.000 2.236 54 I HA -0.202 3.968 4.170 0.000 0.000 0.249 54 I C 1.273 177.374 176.117 -0.027 0.000 1.102 54 I CA 0.803 62.084 61.300 -0.031 0.000 1.365 54 I CB -0.302 37.683 38.000 -0.025 0.000 1.051 54 I HN 0.293 nan 8.210 nan 0.000 0.420 55 S N 1.236 116.923 115.700 -0.021 0.000 2.414 55 S HA 0.071 4.541 4.470 0.000 0.000 0.290 55 S C 1.180 175.768 174.600 -0.021 0.000 1.160 55 S CA -0.402 57.788 58.200 -0.016 0.000 1.069 55 S CB 0.198 63.393 63.200 -0.008 0.000 1.012 55 S HN 0.247 nan 8.310 nan 0.000 0.510 56 E N 2.979 123.167 120.200 -0.021 0.000 2.097 56 E HA -0.237 4.113 4.350 0.000 0.000 0.196 56 E C 1.566 178.155 176.600 -0.018 0.000 1.000 56 E CA 1.501 57.888 56.400 -0.022 0.000 0.804 56 E CB 0.004 29.693 29.700 -0.019 0.000 0.740 56 E HN 0.772 nan 8.360 nan 0.000 0.454 57 E N 0.851 121.043 120.200 -0.013 0.000 2.285 57 E HA -0.093 4.257 4.350 0.000 0.000 0.194 57 E C 1.748 178.343 176.600 -0.008 0.000 0.997 57 E CA 0.880 57.274 56.400 -0.010 0.000 0.845 57 E CB 0.136 29.832 29.700 -0.006 0.000 0.782 57 E HN 0.120 nan 8.360 nan 0.000 0.491 58 R N -0.646 119.849 120.500 -0.008 0.000 2.128 58 R HA 0.209 4.549 4.340 0.000 0.000 0.211 58 R C 2.430 178.723 176.300 -0.012 0.000 1.067 58 R CA 0.504 56.601 56.100 -0.005 0.000 1.010 58 R CB -0.128 30.172 30.300 0.001 0.000 0.922 58 R HN 0.014 nan 8.270 nan 0.000 0.457 59 R N 1.669 122.157 120.500 -0.021 0.000 2.103 59 R HA -0.188 4.152 4.340 0.000 0.000 0.234 59 R C 1.933 178.216 176.300 -0.028 0.000 1.132 59 R CA 1.943 58.023 56.100 -0.033 0.000 0.925 59 R CB -0.156 30.118 30.300 -0.043 0.000 0.842 59 R HN 0.209 nan 8.270 nan 0.000 0.430 60 E N -0.510 119.676 120.200 -0.024 0.000 2.208 60 E HA -0.291 4.059 4.350 0.000 0.000 0.202 60 E C 2.130 178.721 176.600 -0.015 0.000 1.014 60 E CA 1.495 57.883 56.400 -0.019 0.000 0.819 60 E CB -0.020 29.670 29.700 -0.015 0.000 0.735 60 E HN 0.314 nan 8.360 nan 0.000 0.469 61 R N -0.245 120.248 120.500 -0.012 0.000 2.080 61 R HA 0.001 4.341 4.340 0.000 0.000 0.222 61 R C 2.408 178.705 176.300 -0.005 0.000 1.107 61 R CA 0.784 56.880 56.100 -0.007 0.000 0.980 61 R CB -0.090 30.209 30.300 -0.002 0.000 0.879 61 R HN 0.180 nan 8.270 nan 0.000 0.439 62 I N 0.683 121.249 120.570 -0.007 0.000 2.315 62 I HA -0.255 3.915 4.170 0.000 0.000 0.248 62 I C 2.241 178.353 176.117 -0.008 0.000 1.117 62 I CA 0.826 62.124 61.300 -0.004 0.000 1.404 62 I CB -0.157 37.840 38.000 -0.005 0.000 1.071 62 I HN 0.089 nan 8.210 nan 0.000 0.419 63 L N 0.028 121.241 121.223 -0.016 0.000 2.056 63 L HA -0.183 4.157 4.340 0.000 0.000 0.207 63 L C 2.688 179.552 176.870 -0.011 0.000 1.078 63 L CA 1.621 56.451 54.840 -0.017 0.000 0.749 63 L CB -0.542 41.503 42.059 -0.024 0.000 0.901 63 L HN 0.161 nan 8.230 nan 0.000 0.433 64 S N -0.351 115.343 115.700 -0.010 0.000 2.369 64 S HA -0.307 4.163 4.470 0.000 0.000 0.225 64 S C 1.895 176.492 174.600 -0.004 0.000 1.043 64 S CA 2.295 60.491 58.200 -0.007 0.000 1.074 64 S CB -0.501 62.695 63.200 -0.006 0.000 0.962 64 S HN 0.664 nan 8.310 nan 0.000 0.433 65 N N 0.368 119.067 118.700 -0.002 0.000 2.084 65 N HA -0.078 4.662 4.740 0.000 0.000 0.190 65 N C 2.059 177.570 175.510 0.002 0.000 1.030 65 N CA 0.974 54.024 53.050 0.001 0.000 0.849 65 N CB -0.313 38.177 38.487 0.005 0.000 1.012 65 N HN 0.492 nan 8.380 nan 0.000 0.423 66 A N 1.610 124.432 122.820 0.003 0.000 1.948 66 A HA -0.156 4.165 4.320 0.000 0.000 0.220 66 A C 2.080 179.664 177.584 0.001 0.000 1.177 66 A CA 1.164 53.205 52.037 0.006 0.000 0.636 66 A CB -0.638 18.366 19.000 0.007 0.000 0.815 66 A HN 0.227 nan 8.150 nan 0.000 0.449 67 I N -0.816 119.752 120.570 -0.003 0.000 2.162 67 I HA -0.212 3.958 4.170 0.000 0.000 0.238 67 I C 2.233 178.347 176.117 -0.005 0.000 1.076 67 I CA 1.211 62.509 61.300 -0.004 0.000 1.353 67 I CB -0.822 37.175 38.000 -0.006 0.000 1.063 67 I HN 0.230 nan 8.210 nan 0.000 0.408 68 N N 1.082 119.779 118.700 -0.005 0.000 2.069 68 N HA -0.190 4.550 4.740 0.000 0.000 0.196 68 N C 1.755 177.261 175.510 -0.006 0.000 1.024 68 N CA 1.524 54.571 53.050 -0.006 0.000 0.869 68 N CB -0.261 38.223 38.487 -0.005 0.000 1.035 68 N HN 0.206 nan 8.380 nan 0.000 0.434 69 L N -1.409 119.811 121.223 -0.005 0.000 2.049 69 L HA 0.110 4.450 4.340 0.000 0.000 0.203 69 L C 1.147 178.011 176.870 -0.009 0.000 1.074 69 L CA 1.631 56.467 54.840 -0.007 0.000 0.749 69 L CB -1.318 40.738 42.059 -0.005 0.000 0.907 69 L HN 0.401 nan 8.230 nan 0.000 0.439 70 G N -0.561 108.236 108.800 -0.006 0.000 2.610 70 G HA2 -0.077 3.883 3.960 0.000 0.000 0.136 70 G HA3 -0.077 3.883 3.960 0.000 0.000 0.136 70 G C -0.106 174.790 174.900 -0.007 0.000 1.070 70 G CA -0.108 44.988 45.100 -0.007 0.000 0.812 70 G HN 0.079 nan 8.290 nan 0.000 0.495 71 V N 0.413 120.327 119.914 -0.001 0.000 2.838 71 V HA 0.348 4.468 4.120 0.000 0.000 0.363 71 V C 1.740 177.840 176.094 0.011 0.000 1.324 71 V CA 0.734 63.036 62.300 0.004 0.000 1.220 71 V CB -0.016 31.811 31.823 0.008 0.000 1.328 71 V HN 0.839 nan 8.190 nan 0.000 0.595 72 S N 0.178 115.881 115.700 0.005 0.000 2.371 72 S HA -0.135 4.335 4.470 0.000 0.000 0.224 72 S C 1.118 175.720 174.600 0.004 0.000 1.029 72 S CA 1.366 59.568 58.200 0.003 0.000 0.978 72 S CB -0.204 62.994 63.200 -0.002 0.000 0.833 72 S HN 0.531 nan 8.310 nan 0.000 0.466 73 D N 1.001 121.404 120.400 0.004 0.000 2.332 73 D HA 0.177 4.817 4.640 0.000 0.000 0.244 73 D C 1.391 177.701 176.300 0.017 0.000 1.136 73 D CA 0.191 54.195 54.000 0.007 0.000 0.884 73 D CB -0.092 40.711 40.800 0.005 0.000 0.906 73 D HN 0.489 nan 8.370 nan 0.000 0.520 74 R N -0.324 120.190 120.500 0.023 0.000 2.373 74 R HA 0.310 4.650 4.340 0.000 0.000 0.221 74 R C 0.523 176.858 176.300 0.058 0.000 0.893 74 R CA -0.136 55.990 56.100 0.043 0.000 1.049 74 R CB 1.494 31.820 30.300 0.042 0.000 1.119 74 R HN 0.134 nan 8.270 nan 0.000 0.535 75 I N 0.895 121.487 120.570 0.036 0.000 2.460 75 I HA 0.392 4.562 4.170 0.000 0.000 0.298 75 I C -1.117 174.993 176.117 -0.012 0.000 0.989 75 I CA -0.687 60.629 61.300 0.027 0.000 1.173 75 I CB 1.748 39.763 38.000 0.026 0.000 1.338 75 I HN -0.057 nan 8.210 nan 0.000 0.456 76 A N 7.456 130.248 122.820 -0.047 0.000 2.323 76 A HA 0.533 4.853 4.320 0.000 0.000 0.305 76 A C -0.880 176.596 177.584 -0.181 0.000 1.275 76 A CA -0.470 51.505 52.037 -0.104 0.000 0.804 76 A CB 0.771 19.702 19.000 -0.115 0.000 1.152 76 A HN 0.424 nan 8.150 nan 0.000 0.487 77 V N 3.715 123.537 119.914 -0.153 0.000 2.387 77 V HA 0.134 4.255 4.120 0.000 0.000 0.260 77 V C 0.345 176.288 176.094 -0.253 0.000 1.054 77 V CA -0.428 61.763 62.300 -0.181 0.000 0.967 77 V CB -0.094 31.666 31.823 -0.105 0.000 1.036 77 V HN 0.859 nan 8.190 nan 0.000 0.481 78 Q N 2.902 122.444 119.800 -0.429 0.000 2.308 78 Q HA 0.406 4.746 4.340 0.000 0.000 0.207 78 Q C 0.230 176.060 176.000 -0.284 0.000 1.035 78 Q CA -0.189 55.331 55.803 -0.472 0.000 1.008 78 Q CB 0.912 29.060 28.738 -0.982 0.000 1.168 78 Q HN 0.780 nan 8.270 nan 0.000 0.565 79 Q N -0.842 118.833 119.800 -0.208 0.000 2.225 79 Q HA 0.481 4.821 4.340 0.000 0.000 0.177 79 Q C 0.124 176.082 176.000 -0.069 0.000 1.073 79 Q CA -0.378 55.357 55.803 -0.112 0.000 1.134 79 Q CB 0.005 28.692 28.738 -0.084 0.000 1.210 79 Q HN 0.749 nan 8.270 nan 0.000 0.599 80 G N -0.545 108.219 108.800 -0.060 0.000 2.441 80 G HA2 0.370 4.330 3.960 0.000 0.000 0.243 80 G HA3 0.370 4.330 3.960 0.000 0.000 0.243 80 G C -0.683 174.132 174.900 -0.141 0.000 1.281 80 G CA 0.032 45.089 45.100 -0.073 0.000 0.854 80 G HN 0.549 nan 8.290 nan 0.000 0.560 81 A N 2.862 125.528 122.820 -0.256 0.000 2.272 81 A HA 0.692 5.012 4.320 0.000 0.000 0.275 81 A C -1.216 176.216 177.584 -0.254 0.000 1.096 81 A CA -1.144 50.578 52.037 -0.525 0.000 0.822 81 A CB 0.828 19.331 19.000 -0.829 0.000 1.088 81 A HN 0.481 nan 8.150 nan 0.000 0.495 82 P HA 0.105 nan 4.420 nan 0.000 0.251 82 P C 1.356 178.600 177.300 -0.093 0.000 1.223 82 P CA 0.015 62.968 63.100 -0.244 0.000 0.796 82 P CB 0.150 31.979 31.700 0.215 0.000 1.068 83 R N 1.526 121.987 120.500 -0.064 0.000 2.136 83 R HA -0.242 4.098 4.340 0.000 0.000 0.242 83 R C 1.898 178.197 176.300 -0.001 0.000 1.131 83 R CA 2.378 58.472 56.100 -0.011 0.000 0.937 83 R CB -1.089 29.198 30.300 -0.021 0.000 0.863 83 R HN 0.114 nan 8.270 nan 0.000 0.435 84 A N -0.166 122.617 122.820 -0.063 0.000 2.070 84 A HA -0.104 4.216 4.320 0.000 0.000 0.220 84 A C 1.848 179.511 177.584 0.133 0.000 1.159 84 A CA 1.002 53.046 52.037 0.012 0.000 0.656 84 A CB -0.660 18.352 19.000 0.019 0.000 0.800 84 A HN 0.431 nan 8.150 nan 0.000 0.453 85 F N 0.802 120.775 119.950 0.037 0.000 2.063 85 F HA -0.242 4.285 4.527 0.000 0.000 0.298 85 F C 2.256 178.110 175.800 0.091 0.000 1.109 85 F CA 1.619 59.586 58.000 -0.056 0.000 1.212 85 F CB -0.707 38.243 39.000 -0.085 0.000 0.973 85 F HN 0.436 nan 8.300 nan 0.000 0.480 86 D N -0.039 120.533 120.400 0.286 0.000 2.265 86 D HA -0.181 4.459 4.640 0.000 0.000 0.208 86 D C 1.537 177.937 176.300 0.166 0.000 0.977 86 D CA 1.192 55.312 54.000 0.200 0.000 0.871 86 D CB -0.209 40.671 40.800 0.134 0.000 0.925 86 D HN 0.253 nan 8.370 nan 0.000 0.485 87 D N 0.177 120.664 120.400 0.145 0.000 2.087 87 D HA -0.112 4.528 4.640 0.000 0.000 0.192 87 D C 0.655 177.021 176.300 0.109 0.000 0.993 87 D CA 0.497 54.551 54.000 0.089 0.000 0.828 87 D CB -0.254 40.566 40.800 0.032 0.000 0.968 87 D HN 0.046 nan 8.370 nan 0.000 0.448 88 V N 4.126 124.133 119.914 0.155 0.000 2.393 88 V HA -0.016 4.104 4.120 0.000 0.000 0.257 88 V C -1.246 175.021 176.094 0.288 0.000 1.040 88 V CA -0.379 62.053 62.300 0.220 0.000 1.097 88 V CB 0.903 32.912 31.823 0.309 0.000 1.101 88 V HN 0.149 nan 8.190 nan 0.000 0.479 89 P HA 0.003 nan 4.420 nan 0.000 0.237 89 P C 0.073 177.452 177.300 0.132 0.000 1.178 89 P CA 0.402 63.587 63.100 0.142 0.000 0.766 89 P CB 0.301 32.054 31.700 0.089 0.000 0.876 90 D N 0.884 121.386 120.400 0.170 0.000 2.249 90 D HA 0.119 4.759 4.640 0.000 0.000 0.246 90 D C -0.018 176.346 176.300 0.106 0.000 1.114 90 D CA -0.362 53.710 54.000 0.120 0.000 0.854 90 D CB 0.880 41.758 40.800 0.130 0.000 1.132 90 D HN 0.082 nan 8.370 nan 0.000 0.461 91 N N 2.685 121.361 118.700 -0.040 0.000 2.513 91 N HA 0.124 4.864 4.740 0.000 0.000 0.268 91 N C -2.188 173.105 175.510 -0.361 0.000 1.180 91 N CA -1.048 51.863 53.050 -0.233 0.000 0.948 91 N CB 0.936 39.285 38.487 -0.231 0.000 1.083 91 N HN 0.207 nan 8.380 nan 0.000 0.455 92 P HA 0.150 nan 4.420 nan 0.000 0.277 92 P C -0.706 176.295 177.300 -0.499 0.000 1.240 92 P CA -0.152 62.463 63.100 -0.810 0.000 0.798 92 P CB 1.218 31.939 31.700 -1.632 0.000 0.979 93 D N 0.000 120.211 120.400 -0.316 0.000 2.388 93 D HA 0.126 4.766 4.640 0.000 0.000 0.208 93 D C 0.008 176.177 176.300 -0.218 0.000 1.035 93 D CA 0.644 54.512 54.000 -0.221 0.000 0.875 93 D CB 0.711 41.454 40.800 -0.096 0.000 0.984 93 D HN 0.070 nan 8.370 nan 0.000 0.508 94 V N 2.038 121.799 119.914 -0.254 0.000 2.655 94 V HA 0.295 4.415 4.120 0.000 0.000 0.301 94 V C -0.610 175.335 176.094 -0.248 0.000 1.082 94 V CA -0.713 61.444 62.300 -0.238 0.000 0.899 94 V CB 2.815 34.504 31.823 -0.223 0.000 1.014 94 V HN -0.084 nan 8.190 nan 0.000 0.429 95 I N 4.771 125.246 120.570 -0.159 0.000 2.392 95 I HA 0.477 4.647 4.170 0.000 0.000 0.295 95 I C -0.971 175.211 176.117 0.108 0.000 0.985 95 I CA -0.495 60.790 61.300 -0.025 0.000 1.221 95 I CB 1.635 39.607 38.000 -0.045 0.000 1.366 95 I HN 0.495 nan 8.210 nan 0.000 0.467 96 F N 7.147 127.091 119.950 -0.011 0.000 2.467 96 F HA 0.569 5.096 4.527 0.000 0.000 0.336 96 F C -0.503 175.347 175.800 0.084 0.000 1.123 96 F CA -1.091 56.924 58.000 0.025 0.000 0.964 96 F CB 1.065 40.076 39.000 0.017 0.000 1.136 96 F HN 0.173 nan 8.300 nan 0.000 0.447 97 I N 6.266 126.585 120.570 -0.418 0.000 2.359 97 I HA 0.316 4.486 4.170 0.000 0.000 0.284 97 I C 0.770 176.294 176.117 -0.987 0.000 1.018 97 I CA -0.280 60.750 61.300 -0.449 0.000 1.173 97 I CB 1.288 39.230 38.000 -0.097 0.000 1.326 97 I HN 0.843 nan 8.210 nan 0.000 0.462 98 G N 4.309 112.505 108.800 -1.006 0.000 2.743 98 G HA2 0.170 4.130 3.960 0.000 0.000 0.206 98 G HA3 0.170 4.130 3.960 0.000 0.000 0.206 98 G C 0.805 175.597 174.900 -0.180 0.000 1.115 98 G CA 0.158 44.907 45.100 -0.585 0.000 0.782 98 G HN 0.661 nan 8.290 nan 0.000 0.524 99 G N -0.000 108.721 108.800 -0.131 0.000 2.647 99 G HA2 0.407 4.367 3.960 0.000 0.000 0.271 99 G HA3 0.407 4.367 3.960 0.000 0.000 0.271 99 G C 0.570 175.452 174.900 -0.029 0.000 1.300 99 G CA 0.138 45.215 45.100 -0.039 0.000 0.997 99 G HN 0.488 nan 8.290 nan 0.000 0.533 100 G N -0.801 107.999 108.800 -0.001 0.000 2.372 100 G HA2 0.385 4.345 3.960 0.000 0.000 0.286 100 G HA3 0.385 4.345 3.960 0.000 0.000 0.286 100 G C 0.998 175.917 174.900 0.031 0.000 1.153 100 G CA -0.117 44.990 45.100 0.011 0.000 0.985 100 G HN 0.806 nan 8.290 nan 0.000 0.429 101 L N 1.638 122.881 121.223 0.035 0.000 2.554 101 L HA 0.191 4.531 4.340 0.000 0.000 0.226 101 L C 2.214 179.121 176.870 0.062 0.000 1.137 101 L CA 1.017 55.903 54.840 0.077 0.000 0.863 101 L CB -0.331 41.769 42.059 0.067 0.000 0.985 101 L HN 0.462 nan 8.230 nan 0.000 0.451 102 T N -2.554 112.018 114.554 0.031 0.000 3.081 102 T HA 0.360 4.710 4.350 0.000 0.000 0.255 102 T C 1.059 175.782 174.700 0.038 0.000 1.113 102 T CA 0.189 62.303 62.100 0.022 0.000 1.082 102 T CB -0.270 68.600 68.868 0.004 0.000 0.939 102 T HN 0.362 nan 8.240 nan 0.000 0.506 103 A N 3.433 126.280 122.820 0.045 0.000 2.566 103 A HA 0.418 4.738 4.320 0.000 0.000 0.245 103 A C -2.167 175.454 177.584 0.062 0.000 1.056 103 A CA -1.019 51.044 52.037 0.043 0.000 0.757 103 A CB -0.497 18.523 19.000 0.033 0.000 0.979 103 A HN 0.315 nan 8.150 nan 0.000 0.508 104 P HA 0.186 nan 4.420 nan 0.000 0.262 104 P C 1.207 178.557 177.300 0.082 0.000 1.182 104 P CA 1.808 64.944 63.100 0.060 0.000 0.761 104 P CB 0.516 32.241 31.700 0.042 0.000 0.795 105 G N 1.676 110.541 108.800 0.108 0.000 2.257 105 G HA2 -0.346 3.614 3.960 0.000 0.000 0.267 105 G HA3 -0.346 3.614 3.960 0.000 0.000 0.267 105 G C 1.121 176.119 174.900 0.163 0.000 0.984 105 G CA 0.409 45.583 45.100 0.123 0.000 0.626 105 G HN 0.417 nan 8.290 nan 0.000 0.540 106 V N 0.265 120.282 119.914 0.172 0.000 2.261 106 V HA -0.085 4.036 4.120 0.000 0.000 0.246 106 V C 2.211 178.470 176.094 0.274 0.000 1.047 106 V CA 2.752 65.190 62.300 0.229 0.000 1.015 106 V CB -0.724 31.194 31.823 0.157 0.000 0.642 106 V HN 0.510 nan 8.190 nan 0.000 0.446 107 F N 1.238 121.264 119.950 0.128 0.000 2.075 107 F HA -0.123 4.404 4.527 0.000 0.000 0.297 107 F C 2.294 178.144 175.800 0.082 0.000 1.113 107 F CA 1.690 59.751 58.000 0.101 0.000 1.218 107 F CB -0.673 38.373 39.000 0.076 0.000 0.984 107 F HN 0.069 nan 8.300 nan 0.000 0.472 108 A N 0.707 123.571 122.820 0.074 0.000 1.883 108 A HA -0.141 4.179 4.320 0.000 0.000 0.217 108 A C 2.395 179.900 177.584 -0.131 0.000 1.186 108 A CA 2.028 54.043 52.037 -0.037 0.000 0.624 108 A CB -1.705 17.376 19.000 0.136 0.000 0.822 108 A HN 0.575 nan 8.150 nan 0.000 0.444 109 A N -0.775 122.017 122.820 -0.047 0.000 2.024 109 A HA 0.157 4.477 4.320 0.000 0.000 0.220 109 A C 2.285 179.649 177.584 -0.366 0.000 1.164 109 A CA 2.181 54.182 52.037 -0.059 0.000 0.643 109 A CB -0.605 18.498 19.000 0.172 0.000 0.806 109 A HN 1.101 nan 8.150 nan 0.000 0.451 110 A N -2.372 120.123 122.820 -0.541 0.000 2.085 110 A HA 0.094 4.414 4.320 0.000 0.000 0.208 110 A C 1.890 179.156 177.584 -0.530 0.000 1.191 110 A CA 0.568 52.139 52.037 -0.778 0.000 0.799 110 A CB -0.642 17.921 19.000 -0.730 0.000 0.877 110 A HN 0.799 nan 8.150 nan 0.000 0.473 111 W N 1.858 122.713 121.300 -0.742 0.000 2.421 111 W HA -0.109 4.551 4.660 0.000 0.000 0.270 111 W C 1.679 177.921 176.519 -0.461 0.000 1.233 111 W CA 1.777 58.705 57.345 -0.696 0.000 1.226 111 W CB 0.031 28.889 29.460 -1.003 0.000 1.121 111 W HN 0.394 nan 8.180 nan 0.000 0.579 112 K N 0.795 121.042 120.400 -0.254 0.000 2.097 112 K HA -0.162 4.158 4.320 0.000 0.000 0.205 112 K C 1.706 178.124 176.600 -0.302 0.000 1.050 112 K CA 0.827 56.986 56.287 -0.212 0.000 0.938 112 K CB -0.189 32.238 32.500 -0.122 0.000 0.718 112 K HN -0.038 nan 8.250 nan 0.000 0.442 113 R N 0.667 120.926 120.500 -0.402 0.000 2.299 113 R HA 0.060 4.401 4.340 0.000 0.000 0.197 113 R C 0.342 176.299 176.300 -0.571 0.000 0.971 113 R CA -0.015 55.811 56.100 -0.457 0.000 1.030 113 R CB -0.516 29.449 30.300 -0.557 0.000 0.932 113 R HN 0.124 nan 8.270 nan 0.000 0.477 114 L N 3.892 124.757 121.223 -0.597 0.000 2.261 114 L HA 0.314 4.654 4.340 0.000 0.000 0.289 114 L C -2.236 174.305 176.870 -0.549 0.000 1.059 114 L CA -2.353 52.113 54.840 -0.623 0.000 0.816 114 L CB 0.891 42.517 42.059 -0.722 0.000 1.191 114 L HN -0.122 nan 8.230 nan 0.000 0.431 115 P HA -0.025 nan 4.420 nan 0.000 0.267 115 P C -0.261 176.838 177.300 -0.335 0.000 1.200 115 P CA -0.177 62.732 63.100 -0.319 0.000 0.772 115 P CB 0.546 32.096 31.700 -0.249 0.000 0.855 116 V N 2.062 121.820 119.914 -0.260 0.000 2.788 116 V HA 0.191 4.311 4.120 0.000 0.000 0.307 116 V C 1.883 177.876 176.094 -0.169 0.000 1.069 116 V CA 1.963 64.135 62.300 -0.212 0.000 1.173 116 V CB -0.359 31.389 31.823 -0.126 0.000 0.925 116 V HN 1.084 nan 8.190 nan 0.000 0.492 117 G N 3.356 112.068 108.800 -0.147 0.000 2.205 117 G HA2 -0.172 3.788 3.960 0.000 0.000 0.261 117 G HA3 -0.172 3.788 3.960 0.000 0.000 0.261 117 G C 0.593 175.413 174.900 -0.133 0.000 0.980 117 G CA 0.010 45.046 45.100 -0.108 0.000 0.632 117 G HN 1.448 nan 8.290 nan 0.000 0.533 118 G N 0.038 108.714 108.800 -0.208 0.000 2.442 118 G HA2 0.554 4.514 3.960 0.000 0.000 0.249 118 G HA3 0.554 4.514 3.960 0.000 0.000 0.249 118 G C 0.265 175.030 174.900 -0.226 0.000 1.263 118 G CA -0.177 44.782 45.100 -0.235 0.000 0.846 118 G HN 0.597 nan 8.290 nan 0.000 0.555 119 R N 0.006 120.403 120.500 -0.170 0.000 2.782 119 R HA 0.714 5.054 4.340 0.000 0.000 0.258 119 R C -1.230 174.981 176.300 -0.149 0.000 1.055 119 R CA -0.927 55.094 56.100 -0.132 0.000 1.065 119 R CB 1.716 31.978 30.300 -0.063 0.000 1.172 119 R HN 0.371 nan 8.270 nan 0.000 0.510 120 L N 0.564 121.700 121.223 -0.144 0.000 2.543 120 L HA 0.367 4.707 4.340 0.000 0.000 0.265 120 L C -1.666 175.120 176.870 -0.139 0.000 0.945 120 L CA -0.570 54.186 54.840 -0.140 0.000 0.869 120 L CB 2.255 44.213 42.059 -0.168 0.000 1.294 120 L HN 0.353 nan 8.230 nan 0.000 0.405 121 V N 4.332 124.270 119.914 0.039 0.000 2.417 121 V HA 0.917 5.037 4.120 0.000 0.000 0.291 121 V C 0.209 176.408 176.094 0.175 0.000 1.024 121 V CA -0.170 62.219 62.300 0.149 0.000 0.861 121 V CB 1.317 33.338 31.823 0.330 0.000 0.985 121 V HN 0.994 nan 8.190 nan 0.000 0.436 122 A N 4.453 127.346 122.820 0.122 0.000 2.343 122 A HA 0.819 5.139 4.320 0.000 0.000 0.316 122 A C -0.549 177.122 177.584 0.145 0.000 1.104 122 A CA -0.672 51.425 52.037 0.101 0.000 0.768 122 A CB 0.906 20.054 19.000 0.246 0.000 1.213 122 A HN 0.713 nan 8.150 nan 0.000 0.456 123 N N 0.674 119.378 118.700 0.007 0.000 2.400 123 N HA 0.686 5.426 4.740 0.000 0.000 0.288 123 N C -0.708 174.838 175.510 0.059 0.000 1.024 123 N CA 0.081 53.187 53.050 0.094 0.000 0.894 123 N CB 1.848 40.408 38.487 0.121 0.000 1.173 123 N HN 0.843 nan 8.380 nan 0.000 0.487 124 A N 1.437 124.323 122.820 0.111 0.000 2.343 124 A HA 0.570 4.890 4.320 0.000 0.000 0.308 124 A C -0.311 177.351 177.584 0.131 0.000 1.092 124 A CA -0.562 51.523 52.037 0.081 0.000 0.751 124 A CB 1.207 20.225 19.000 0.029 0.000 1.203 124 A HN 0.479 nan 8.150 nan 0.000 0.452 125 V N 2.978 122.953 119.914 0.102 0.000 3.017 125 V HA 0.336 4.456 4.120 0.000 0.000 0.354 125 V C 0.064 176.211 176.094 0.087 0.000 1.389 125 V CA 1.059 63.431 62.300 0.121 0.000 1.163 125 V CB -0.075 31.816 31.823 0.114 0.000 1.178 125 V HN 1.218 nan 8.190 nan 0.000 0.547 126 T N -4.187 110.404 114.554 0.061 0.000 2.883 126 T HA 0.483 4.833 4.350 0.000 0.000 0.296 126 T C 0.770 175.482 174.700 0.020 0.000 1.117 126 T CA 0.060 62.184 62.100 0.040 0.000 1.006 126 T CB 1.708 70.592 68.868 0.028 0.000 1.191 126 T HN -0.262 nan 8.240 nan 0.000 0.508 127 V N 1.120 121.042 119.914 0.014 0.000 2.261 127 V HA -0.134 3.986 4.120 0.000 0.000 0.246 127 V C 2.631 178.719 176.094 -0.010 0.000 1.047 127 V CA 2.223 64.522 62.300 -0.002 0.000 1.015 127 V CB -0.998 30.825 31.823 0.001 0.000 0.642 127 V HN 0.934 nan 8.190 nan 0.000 0.446 128 E N 1.024 121.221 120.200 -0.006 0.000 2.021 128 E HA -0.226 4.124 4.350 0.000 0.000 0.200 128 E C 2.432 179.020 176.600 -0.020 0.000 1.015 128 E CA 2.017 58.410 56.400 -0.011 0.000 0.824 128 E CB -0.765 28.932 29.700 -0.006 0.000 0.762 128 E HN 0.730 nan 8.360 nan 0.000 0.454 129 S N 0.437 116.128 115.700 -0.016 0.000 2.383 129 S HA -0.242 4.228 4.470 0.000 0.000 0.229 129 S C 2.033 176.598 174.600 -0.057 0.000 1.030 129 S CA 1.471 59.656 58.200 -0.027 0.000 1.002 129 S CB -0.245 62.952 63.200 -0.005 0.000 0.829 129 S HN 0.294 nan 8.310 nan 0.000 0.467 130 E N 0.673 120.837 120.200 -0.059 0.000 2.072 130 E HA -0.087 4.263 4.350 0.000 0.000 0.191 130 E C 0.948 177.518 176.600 -0.050 0.000 0.985 130 E CA 0.579 56.905 56.400 -0.123 0.000 0.801 130 E CB 0.000 29.579 29.700 -0.202 0.000 0.750 130 E HN 0.524 nan 8.360 nan 0.000 0.452 134 W N 0.010 121.085 121.300 -0.375 0.000 2.576 134 W HA 0.271 4.932 4.660 0.000 0.000 0.270 134 W C 2.298 178.587 176.519 -0.383 0.000 1.255 134 W CA 1.176 58.304 57.345 -0.361 0.000 1.314 134 W CB -0.031 29.282 29.460 -0.245 0.000 1.101 134 W HN 0.257 nan 8.180 nan 0.000 0.595 135 A N 0.336 123.058 122.820 -0.164 0.000 1.898 135 A HA -0.126 4.194 4.320 0.000 0.000 0.216 135 A C 1.875 179.246 177.584 -0.355 0.000 1.181 135 A CA 1.293 53.201 52.037 -0.214 0.000 0.620 135 A CB -0.907 17.982 19.000 -0.184 0.000 0.819 135 A HN 0.268 nan 8.150 nan 0.000 0.442 136 L N -1.118 119.785 121.223 -0.533 0.000 2.056 136 L HA -0.104 4.236 4.340 0.000 0.000 0.207 136 L C 2.701 179.185 176.870 -0.643 0.000 1.078 136 L CA 1.546 56.039 54.840 -0.578 0.000 0.749 136 L CB -0.620 40.915 42.059 -0.873 0.000 0.901 136 L HN 0.403 nan 8.230 nan 0.000 0.433 137 R N 1.320 121.198 120.500 -1.036 0.000 2.091 137 R HA -0.248 4.093 4.340 0.000 0.000 0.238 137 R C 2.377 178.559 176.300 -0.196 0.000 1.136 137 R CA 2.117 57.820 56.100 -0.662 0.000 0.959 137 R CB -0.143 29.745 30.300 -0.687 0.000 0.856 137 R HN 0.274 nan 8.270 nan 0.000 0.437 138 K N 0.277 120.556 120.400 -0.202 0.000 2.026 138 K HA -0.239 4.081 4.320 0.000 0.000 0.208 138 K C 2.203 178.687 176.600 -0.193 0.000 1.048 138 K CA 1.916 58.124 56.287 -0.132 0.000 0.929 138 K CB -0.097 32.329 32.500 -0.123 0.000 0.713 138 K HN 0.248 nan 8.250 nan 0.000 0.439 139 Q N -0.867 118.704 119.800 -0.381 0.000 2.020 139 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 139 Q C 1.438 177.117 176.000 -0.536 0.000 0.974 139 Q CA 1.709 57.138 55.803 -0.622 0.000 0.829 139 Q CB 0.060 28.100 28.738 -1.163 0.000 0.894 139 Q HN 0.368 nan 8.270 nan 0.000 0.433 140 F N -0.884 119.070 119.950 0.007 0.000 2.714 140 F HA 0.387 4.914 4.527 0.000 0.000 0.294 140 F C 1.281 177.257 175.800 0.293 0.000 1.120 140 F CA 0.466 58.553 58.000 0.146 0.000 1.398 140 F CB 0.444 39.417 39.000 -0.046 0.000 1.120 140 F HN 0.296 nan 8.300 nan 0.000 0.589 141 G N -0.032 109.009 108.800 0.402 0.000 2.466 141 G HA2 0.342 4.302 3.960 0.000 0.000 0.218 141 G HA3 0.342 4.302 3.960 0.000 0.000 0.218 141 G C 0.229 175.489 174.900 0.600 0.000 1.237 141 G CA -0.441 44.884 45.100 0.375 0.000 0.954 141 G HN 1.218 nan 8.290 nan 0.000 0.580 142 G N -2.712 106.359 108.800 0.452 0.000 2.725 142 G HA2 0.415 4.375 3.960 0.000 0.000 0.220 142 G HA3 0.415 4.375 3.960 0.000 0.000 0.220 142 G C -0.159 175.007 174.900 0.443 0.000 1.357 142 G CA 0.619 45.997 45.100 0.463 0.000 0.866 142 G HN 2.107 nan 8.290 nan 0.000 0.548 143 T N 0.283 115.077 114.554 0.401 0.000 2.861 143 T HA 0.630 4.980 4.350 0.000 0.000 0.287 143 T C 0.124 174.999 174.700 0.292 0.000 1.003 143 T CA -0.318 61.947 62.100 0.274 0.000 0.977 143 T CB 1.080 70.052 68.868 0.173 0.000 0.996 143 T HN 0.612 nan 8.240 nan 0.000 0.448 144 I N 2.621 123.254 120.570 0.106 0.000 2.378 144 I HA 0.491 4.661 4.170 0.000 0.000 0.291 144 I C 0.129 176.238 176.117 -0.012 0.000 0.992 144 I CA -0.400 60.882 61.300 -0.031 0.000 1.154 144 I CB 1.738 39.449 38.000 -0.482 0.000 1.315 144 I HN 0.498 nan 8.210 nan 0.000 0.448 145 S N 3.333 118.986 115.700 -0.078 0.000 2.634 145 S HA 0.744 5.214 4.470 0.000 0.000 0.296 145 S C -0.722 173.552 174.600 -0.543 0.000 1.104 145 S CA -0.689 57.352 58.200 -0.266 0.000 0.920 145 S CB 2.222 65.246 63.200 -0.295 0.000 1.111 145 S HN 0.732 nan 8.310 nan 0.000 0.493 146 S N 0.723 115.947 115.700 -0.793 0.000 2.546 146 S HA 0.807 5.278 4.470 0.000 0.000 0.274 146 S C -1.659 172.386 174.600 -0.926 0.000 1.121 146 S CA -0.816 56.818 58.200 -0.942 0.000 0.887 146 S CB 0.617 63.296 63.200 -0.869 0.000 1.094 146 S HN 0.419 nan 8.310 nan 0.000 0.474 147 F N 1.022 120.906 119.950 -0.111 0.000 2.477 147 F HA 0.748 5.275 4.527 0.000 0.000 0.335 147 F C 0.438 176.204 175.800 -0.056 0.000 1.130 147 F CA -0.928 57.038 58.000 -0.056 0.000 0.948 147 F CB 1.946 40.936 39.000 -0.017 0.000 1.154 147 F HN 0.878 nan 8.300 nan 0.000 0.439 148 A N 4.575 127.438 122.820 0.072 0.000 2.582 148 A HA 0.675 4.995 4.320 0.000 0.000 0.336 148 A C -0.704 176.882 177.584 0.002 0.000 1.445 148 A CA -0.427 51.628 52.037 0.030 0.000 0.997 148 A CB -0.679 18.321 19.000 -0.000 0.000 1.148 148 A HN 0.535 nan 8.150 nan 0.000 0.514 149 I N 1.988 122.558 120.570 0.001 0.000 2.325 149 I HA 0.361 4.532 4.170 0.000 0.000 0.291 149 I C 0.528 176.526 176.117 -0.199 0.000 1.019 149 I CA 0.458 61.681 61.300 -0.129 0.000 1.302 149 I CB 1.250 39.197 38.000 -0.088 0.000 1.401 149 I HN 0.473 nan 8.210 nan 0.000 0.485 150 S N 5.478 120.967 115.700 -0.352 0.000 2.715 150 S HA 0.692 5.162 4.470 0.000 0.000 0.307 150 S C -0.782 173.449 174.600 -0.616 0.000 1.119 150 S CA -0.802 57.212 58.200 -0.311 0.000 0.937 150 S CB 2.050 65.188 63.200 -0.103 0.000 1.150 150 S HN 0.545 nan 8.310 nan 0.000 0.521 151 H N 0.588 119.674 119.070 0.026 0.000 3.012 151 H HA 0.274 4.830 4.556 0.000 0.000 0.367 151 H C -0.808 174.565 175.328 0.076 0.000 1.211 151 H CA -0.765 55.311 56.048 0.047 0.000 1.139 151 H CB 1.490 31.301 29.762 0.083 0.000 1.838 151 H HN 0.839 nan 8.280 nan 0.000 0.550 152 E N 1.377 121.688 120.200 0.185 0.000 2.366 152 E HA 0.090 4.440 4.350 0.000 0.000 0.266 152 E C -0.942 175.767 176.600 0.183 0.000 1.015 152 E CA 0.018 56.504 56.400 0.142 0.000 0.906 152 E CB 0.622 30.376 29.700 0.091 0.000 0.979 152 E HN 0.592 nan 8.360 nan 0.000 0.443 153 H N 2.542 121.658 119.070 0.076 0.000 3.013 153 H HA 0.273 4.829 4.556 0.000 0.000 0.326 153 H C -1.089 174.282 175.328 0.070 0.000 0.973 153 H CA -0.521 55.569 56.048 0.071 0.000 1.369 153 H CB 1.427 31.232 29.762 0.072 0.000 1.598 153 H HN 0.603 nan 8.280 nan 0.000 0.518 157 S N 0.026 115.666 115.700 -0.099 0.000 2.650 157 S HA 0.465 4.935 4.470 0.000 0.000 0.219 157 S C -0.068 174.537 174.600 0.008 0.000 0.960 157 S CA 0.241 58.362 58.200 -0.132 0.000 0.925 157 S CB -0.275 62.751 63.200 -0.290 0.000 0.775 157 S HN 0.183 nan 8.310 nan 0.000 0.525 158 F N 1.107 121.072 119.950 0.026 0.000 2.577 158 F HA 0.618 5.145 4.527 0.000 0.000 0.318 158 F C -0.044 175.781 175.800 0.042 0.000 1.065 158 F CA -2.726 55.294 58.000 0.032 0.000 0.929 158 F CB 1.470 40.491 39.000 0.035 0.000 1.237 158 F HN -0.030 nan 8.300 nan 0.000 0.468 159 I N 1.387 122.092 120.570 0.225 0.000 2.498 159 I HA 0.584 4.754 4.170 0.000 0.000 0.301 159 I C 0.226 176.394 176.117 0.084 0.000 0.984 159 I CA -0.412 60.963 61.300 0.126 0.000 1.204 159 I CB 1.156 39.198 38.000 0.070 0.000 1.362 159 I HN 0.640 nan 8.210 nan 0.000 0.471 163 P HA 0.150 nan 4.420 nan 0.000 0.276 163 P C -0.771 176.577 177.300 0.080 0.000 1.253 163 P CA -0.261 62.865 63.100 0.044 0.000 0.766 163 P CB 1.271 32.985 31.700 0.024 0.000 0.845 164 A N 4.484 127.376 122.820 0.120 0.000 2.310 164 A HA 0.314 4.634 4.320 0.000 0.000 0.260 164 A C 0.215 177.860 177.584 0.101 0.000 1.112 164 A CA -0.549 51.573 52.037 0.142 0.000 0.804 164 A CB -0.163 18.968 19.000 0.219 0.000 1.081 164 A HN 0.529 nan 8.150 nan 0.000 0.499 165 L N 0.875 122.160 121.223 0.102 0.000 2.456 165 L HA 0.225 4.565 4.340 0.000 0.000 0.272 165 L C -1.903 175.033 176.870 0.111 0.000 1.189 165 L CA -1.293 53.605 54.840 0.097 0.000 0.846 165 L CB 0.098 42.214 42.059 0.094 0.000 1.111 165 L HN 0.469 nan 8.230 nan 0.000 0.475 166 P HA 0.187 nan 4.420 nan 0.000 0.280 166 P C -0.942 176.434 177.300 0.126 0.000 1.244 166 P CA -0.324 62.832 63.100 0.093 0.000 0.784 166 P CB 1.080 32.816 31.700 0.061 0.000 0.913 167 V N 4.067 124.063 119.914 0.137 0.000 2.394 167 V HA 0.206 4.326 4.120 0.000 0.000 0.282 167 V C -0.046 176.079 176.094 0.052 0.000 1.031 167 V CA -0.517 61.900 62.300 0.194 0.000 0.881 167 V CB 0.488 32.492 31.823 0.302 0.000 0.982 167 V HN 0.532 nan 8.190 nan 0.000 0.451 168 H N 3.146 122.278 119.070 0.104 0.000 2.594 168 H HA 0.435 4.991 4.556 0.000 0.000 0.304 168 H C 0.012 175.396 175.328 0.094 0.000 1.068 168 H CA 0.008 56.069 56.048 0.022 0.000 1.308 168 H CB 0.880 30.617 29.762 -0.041 0.000 1.409 168 H HN 0.667 nan 8.280 nan 0.000 0.460 169 Q N 3.762 123.685 119.800 0.205 0.000 2.347 169 Q HA 0.183 4.523 4.340 0.000 0.000 0.262 169 Q C -1.278 174.884 176.000 0.269 0.000 0.980 169 Q CA -1.091 54.894 55.803 0.302 0.000 0.867 169 Q CB 0.955 29.997 28.738 0.506 0.000 1.242 169 Q HN 0.641 nan 8.270 nan 0.000 0.453 170 W N 4.354 125.671 121.300 0.030 0.000 2.361 170 W HA 0.444 5.104 4.660 0.000 0.000 0.309 170 W C -1.235 175.331 176.519 0.077 0.000 1.122 170 W CA -0.364 56.974 57.345 -0.012 0.000 1.208 170 W CB 1.369 30.779 29.460 -0.084 0.000 1.246 170 W HN 0.513 nan 8.180 nan 0.000 0.490 171 T N 5.781 120.267 114.554 -0.113 0.000 2.848 171 T HA 0.583 4.933 4.350 0.000 0.000 0.285 171 T C -1.311 173.144 174.700 -0.409 0.000 0.995 171 T CA -0.596 61.345 62.100 -0.265 0.000 0.970 171 T CB 1.647 70.506 68.868 -0.014 0.000 0.976 171 T HN 0.327 nan 8.240 nan 0.000 0.441 172 V N 3.469 123.085 119.914 -0.497 0.000 2.971 172 V HA 0.724 4.844 4.120 0.000 0.000 0.309 172 V C -1.287 174.748 176.094 -0.098 0.000 1.130 172 V CA -0.581 61.574 62.300 -0.242 0.000 0.964 172 V CB 2.328 33.966 31.823 -0.309 0.000 1.029 172 V HN 0.723 nan 8.190 nan 0.000 0.427 173 V N 5.171 125.092 119.914 0.013 0.000 2.483 173 V HA 0.464 4.584 4.120 0.000 0.000 0.295 173 V C 0.164 176.286 176.094 0.047 0.000 1.035 173 V CA -0.788 61.508 62.300 -0.007 0.000 0.896 173 V CB 1.742 33.563 31.823 -0.002 0.000 0.986 173 V HN 0.900 nan 8.190 nan 0.000 0.447 174 K N 2.963 123.313 120.400 -0.083 0.000 2.379 174 K HA 0.550 4.870 4.320 0.000 0.000 0.284 174 K C 0.076 176.673 176.600 -0.006 0.000 1.044 174 K CA -0.031 56.185 56.287 -0.118 0.000 0.974 174 K CB 0.704 32.874 32.500 -0.550 0.000 0.962 174 K HN 0.884 nan 8.250 nan 0.000 0.474 175 A N 0.000 122.904 122.820 0.140 0.000 2.254 175 A HA 0.000 4.320 4.320 0.000 0.000 0.244 175 A CA 0.000 52.109 52.037 0.121 0.000 0.836 175 A CB 0.000 19.096 19.000 0.160 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486