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 2ims_1_A DATA FIRST_RESID 19 DATA SEQUENCE LPSASEEQVA QDTEEVFRSY VFYRHQQEQE AEGVAAPADP EXVTLPLQPS DATA SEQUENCE STXGQVGRQL AIIGDDINRR YDSEFQTXLQ HLQPTAENAY EYFTKIATSL DATA SEQUENCE FESGINWGRV VALLGFGYRL ALHVYQHGLT GFLGQVTRFV VDFXLHHCIA DATA SEQUENCE RWIAQRGGWV AAL 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 19 L HA 0.000 nan 4.340 nan 0.000 0.249 19 L C 0.000 176.873 176.870 0.004 0.000 1.165 19 L CA 0.000 54.843 54.840 0.004 0.000 0.813 19 L CB 0.000 42.063 42.059 0.007 0.000 0.961 20 P HA 0.259 nan 4.420 nan 0.000 0.271 20 P C -0.405 176.901 177.300 0.010 0.000 1.220 20 P CA -0.236 62.867 63.100 0.004 0.000 0.768 20 P CB 1.105 32.808 31.700 0.005 0.000 0.848 21 S N 1.307 117.012 115.700 0.008 0.000 2.671 21 S HA 0.619 5.171 4.470 0.137 0.000 0.272 21 S C 0.292 174.904 174.600 0.020 0.000 1.174 21 S CA -0.683 57.528 58.200 0.017 0.000 1.004 21 S CB 0.385 63.593 63.200 0.014 0.000 1.077 21 S HN 0.731 nan 8.310 nan 0.000 0.553 22 A N 1.631 124.472 122.820 0.035 0.000 2.540 22 A HA 0.446 4.848 4.320 0.137 0.000 0.239 22 A C 0.915 178.512 177.584 0.021 0.000 1.061 22 A CA 0.002 52.066 52.037 0.044 0.000 0.758 22 A CB -0.905 18.143 19.000 0.079 0.000 0.991 22 A HN 1.322 nan 8.150 nan 0.000 0.502 23 S N 1.330 117.043 115.700 0.021 0.000 2.608 23 S HA 0.118 4.670 4.470 0.137 0.000 0.261 23 S C 1.027 175.630 174.600 0.004 0.000 1.314 23 S CA 0.422 58.627 58.200 0.007 0.000 0.992 23 S CB 0.764 63.970 63.200 0.010 0.000 0.935 23 S HN 0.852 nan 8.310 nan 0.000 0.564 24 E N 0.397 120.590 120.200 -0.012 0.000 2.097 24 E HA -0.280 4.152 4.350 0.137 0.000 0.196 24 E C 1.775 178.373 176.600 -0.002 0.000 1.000 24 E CA 1.764 58.152 56.400 -0.020 0.000 0.804 24 E CB -0.228 29.453 29.700 -0.031 0.000 0.740 24 E HN 0.808 nan 8.360 nan 0.000 0.454 25 E N 0.431 120.634 120.200 0.005 0.000 2.072 25 E HA -0.194 4.239 4.350 0.137 0.000 0.191 25 E C 2.075 178.701 176.600 0.043 0.000 0.985 25 E CA 1.604 58.013 56.400 0.014 0.000 0.801 25 E CB -0.038 29.668 29.700 0.011 0.000 0.750 25 E HN 0.346 nan 8.360 nan 0.000 0.452 26 Q N -0.529 119.302 119.800 0.052 0.000 2.084 26 Q HA -0.130 4.293 4.340 0.137 0.000 0.202 26 Q C 2.271 178.353 176.000 0.137 0.000 0.978 26 Q CA 1.702 57.553 55.803 0.081 0.000 0.844 26 Q CB -0.085 28.698 28.738 0.074 0.000 0.898 26 Q HN 0.192 nan 8.270 nan 0.000 0.426 27 V N 0.909 120.902 119.914 0.133 0.000 2.343 27 V HA -0.295 3.907 4.120 0.137 0.000 0.247 27 V C 2.223 178.491 176.094 0.290 0.000 1.051 27 V CA 1.825 64.253 62.300 0.214 0.000 1.036 27 V CB -0.944 30.887 31.823 0.014 0.000 0.654 27 V HN 0.425 nan 8.190 nan 0.000 0.451 28 A N -0.936 121.977 122.820 0.155 0.000 1.933 28 A HA -0.267 4.135 4.320 0.137 0.000 0.218 28 A C 2.175 179.853 177.584 0.156 0.000 1.175 28 A CA 1.818 53.938 52.037 0.138 0.000 0.628 28 A CB -0.412 18.608 19.000 0.032 0.000 0.814 28 A HN 0.629 nan 8.150 nan 0.000 0.444 29 Q N -0.488 119.390 119.800 0.129 0.000 2.079 29 Q HA -0.158 4.264 4.340 0.137 0.000 0.200 29 Q C 1.335 177.411 176.000 0.127 0.000 0.974 29 Q CA 1.318 57.184 55.803 0.105 0.000 0.840 29 Q CB -0.206 28.578 28.738 0.077 0.000 0.898 29 Q HN 0.548 nan 8.270 nan 0.000 0.430 30 D N 0.011 120.521 120.400 0.184 0.000 2.221 30 D HA -0.113 4.609 4.640 0.137 0.000 0.204 30 D C 1.676 178.006 176.300 0.050 0.000 0.982 30 D CA 1.126 55.213 54.000 0.146 0.000 0.857 30 D CB -0.181 40.785 40.800 0.275 0.000 0.934 30 D HN 0.199 nan 8.370 nan 0.000 0.475 31 T N 0.621 115.312 114.554 0.228 0.000 2.759 31 T HA -0.199 4.233 4.350 0.137 0.000 0.269 31 T C 1.761 176.507 174.700 0.076 0.000 1.042 31 T CA 1.346 63.554 62.100 0.180 0.000 1.140 31 T CB -0.090 69.006 68.868 0.380 0.000 0.864 31 T HN 0.358 nan 8.240 nan 0.000 0.455 32 E N 0.930 121.181 120.200 0.085 0.000 2.038 32 E HA -0.248 4.185 4.350 0.137 0.000 0.195 32 E C 2.228 178.872 176.600 0.073 0.000 1.000 32 E CA 1.610 58.063 56.400 0.088 0.000 0.803 32 E CB -0.100 29.634 29.700 0.055 0.000 0.750 32 E HN 0.639 nan 8.360 nan 0.000 0.448 33 E N -0.328 119.878 120.200 0.011 0.000 2.106 33 E HA -0.141 4.291 4.350 0.137 0.000 0.192 33 E C 2.121 178.691 176.600 -0.049 0.000 0.984 33 E CA 1.086 57.477 56.400 -0.017 0.000 0.806 33 E CB 0.178 29.860 29.700 -0.030 0.000 0.750 33 E HN 0.176 nan 8.360 nan 0.000 0.458 34 V N 0.814 120.626 119.914 -0.169 0.000 2.287 34 V HA -0.235 3.967 4.120 0.137 0.000 0.248 34 V C 2.096 178.179 176.094 -0.019 0.000 1.053 34 V CA 1.955 64.094 62.300 -0.268 0.000 1.027 34 V CB -0.641 30.645 31.823 -0.896 0.000 0.646 34 V HN 0.369 nan 8.190 nan 0.000 0.447 35 F N 1.096 121.003 119.950 -0.072 0.000 2.146 35 F HA -0.087 4.533 4.527 0.154 0.000 0.298 35 F C 2.551 178.433 175.800 0.136 0.000 1.096 35 F CA 1.522 59.563 58.000 0.068 0.000 1.275 35 F CB -0.306 38.731 39.000 0.061 0.000 1.008 35 F HN -0.054 nan 8.300 nan 0.000 0.480 36 R N -0.268 120.250 120.500 0.030 0.000 2.091 36 R HA -0.136 4.287 4.340 0.137 0.000 0.238 36 R C 2.374 178.645 176.300 -0.048 0.000 1.136 36 R CA 1.704 57.763 56.100 -0.068 0.000 0.959 36 R CB -0.682 29.611 30.300 -0.012 0.000 0.856 36 R HN 0.241 nan 8.270 nan 0.000 0.437 37 S N 0.090 115.806 115.700 0.027 0.000 2.368 37 S HA -0.164 4.388 4.470 0.137 0.000 0.224 37 S C 1.594 176.326 174.600 0.220 0.000 1.029 37 S CA 1.020 59.296 58.200 0.127 0.000 0.988 37 S CB -0.410 62.895 63.200 0.175 0.000 0.838 37 S HN 0.373 nan 8.310 nan 0.000 0.462 38 Y N 2.674 123.001 120.300 0.045 0.000 2.081 38 Y HA -0.241 4.391 4.550 0.136 0.000 0.280 38 Y C 2.236 178.118 175.900 -0.030 0.000 1.163 38 Y CA 1.500 59.620 58.100 0.034 0.000 1.135 38 Y CB -0.689 37.779 38.460 0.014 0.000 0.970 38 Y HN 0.016 nan 8.280 nan 0.000 0.498 39 V N 0.098 119.946 119.914 -0.110 0.000 2.295 39 V HA -0.308 3.894 4.120 0.137 0.000 0.246 39 V C 2.183 178.242 176.094 -0.058 0.000 1.049 39 V CA 2.127 64.370 62.300 -0.095 0.000 1.024 39 V CB -1.056 30.607 31.823 -0.266 0.000 0.648 39 V HN 0.554 nan 8.190 nan 0.000 0.447 40 F N 0.086 119.903 119.950 -0.221 0.000 2.069 40 F HA -0.239 4.369 4.527 0.134 0.000 0.298 40 F C 2.244 177.858 175.800 -0.310 0.000 1.113 40 F CA 1.942 59.761 58.000 -0.302 0.000 1.214 40 F CB -0.424 38.271 39.000 -0.509 0.000 0.978 40 F HN 0.176 nan 8.300 nan 0.000 0.474 41 Y N 0.128 120.417 120.300 -0.019 0.000 2.314 41 Y HA -0.053 4.579 4.550 0.137 0.000 0.293 41 Y C 2.661 178.396 175.900 -0.276 0.000 1.129 41 Y CA 1.472 59.496 58.100 -0.126 0.000 1.201 41 Y CB -0.863 37.596 38.460 -0.001 0.000 0.999 41 Y HN 0.046 nan 8.280 nan 0.000 0.541 42 R N -0.683 119.641 120.500 -0.294 0.000 2.081 42 R HA -0.217 4.206 4.340 0.137 0.000 0.235 42 R C 2.045 178.165 176.300 -0.300 0.000 1.131 42 R CA 1.815 57.628 56.100 -0.479 0.000 0.960 42 R CB -0.451 29.239 30.300 -1.017 0.000 0.856 42 R HN 0.358 nan 8.270 nan 0.000 0.436 43 H N 0.300 119.224 119.070 -0.243 0.000 2.353 43 H HA -0.099 4.541 4.556 0.140 0.000 0.300 43 H C 2.069 177.267 175.328 -0.215 0.000 1.090 43 H CA 2.158 58.150 56.048 -0.093 0.000 1.327 43 H CB -0.012 29.707 29.762 -0.072 0.000 1.383 43 H HN 0.308 nan 8.280 nan 0.000 0.508 44 Q N -0.013 119.574 119.800 -0.355 0.000 2.084 44 Q HA -0.222 4.200 4.340 0.137 0.000 0.202 44 Q C 2.227 178.099 176.000 -0.214 0.000 0.978 44 Q CA 1.856 57.450 55.803 -0.348 0.000 0.844 44 Q CB 0.041 28.560 28.738 -0.365 0.000 0.898 44 Q HN 0.637 nan 8.270 nan 0.000 0.426 45 Q N 0.001 119.702 119.800 -0.164 0.000 2.124 45 Q HA -0.191 4.232 4.340 0.137 0.000 0.202 45 Q C 1.880 177.803 176.000 -0.128 0.000 0.977 45 Q CA 1.475 57.206 55.803 -0.120 0.000 0.850 45 Q CB 0.045 28.717 28.738 -0.109 0.000 0.901 45 Q HN 0.435 nan 8.270 nan 0.000 0.429 46 E N 0.428 120.533 120.200 -0.158 0.000 2.106 46 E HA -0.206 4.226 4.350 0.137 0.000 0.192 46 E C 2.024 178.537 176.600 -0.146 0.000 0.984 46 E CA 0.890 57.218 56.400 -0.121 0.000 0.806 46 E CB 0.127 29.785 29.700 -0.069 0.000 0.750 46 E HN 0.372 nan 8.360 nan 0.000 0.458 47 Q N 0.223 119.884 119.800 -0.232 0.000 2.124 47 Q HA -0.183 4.239 4.340 0.137 0.000 0.202 47 Q C 1.901 177.829 176.000 -0.119 0.000 0.977 47 Q CA 1.170 56.853 55.803 -0.199 0.000 0.850 47 Q CB 0.015 28.595 28.738 -0.262 0.000 0.901 47 Q HN 0.314 nan 8.270 nan 0.000 0.429 48 E N 0.185 120.321 120.200 -0.107 0.000 2.107 48 E HA -0.110 4.323 4.350 0.137 0.000 0.191 48 E C 1.810 178.379 176.600 -0.052 0.000 0.982 48 E CA 0.857 57.216 56.400 -0.069 0.000 0.809 48 E CB 0.022 29.687 29.700 -0.059 0.000 0.756 48 E HN 0.326 nan 8.360 nan 0.000 0.459 49 A N 0.895 123.682 122.820 -0.054 0.000 1.975 49 A HA -0.079 4.323 4.320 0.137 0.000 0.215 49 A C 1.680 179.247 177.584 -0.028 0.000 1.170 49 A CA 0.841 52.857 52.037 -0.036 0.000 0.656 49 A CB 0.060 19.041 19.000 -0.031 0.000 0.821 49 A HN 0.078 nan 8.150 nan 0.000 0.449 50 E N -1.355 118.823 120.200 -0.036 0.000 2.447 50 E HA 0.314 4.746 4.350 0.137 0.000 0.204 50 E C 1.353 177.937 176.600 -0.027 0.000 0.977 50 E CA 0.138 56.524 56.400 -0.023 0.000 0.950 50 E CB 0.250 29.941 29.700 -0.015 0.000 0.975 50 E HN 0.578 nan 8.360 nan 0.000 0.496 51 G N 1.611 110.387 108.800 -0.041 0.000 2.611 51 G HA2 -0.426 3.616 3.960 0.137 0.000 0.301 51 G HA3 -0.426 3.616 3.960 0.137 0.000 0.301 51 G C 1.172 176.052 174.900 -0.032 0.000 1.233 51 G CA 1.049 46.127 45.100 -0.037 0.000 0.993 51 G HN 0.468 nan 8.290 nan 0.000 0.553 52 V N -1.452 118.450 119.914 -0.020 0.000 3.305 52 V HA 0.422 4.625 4.120 0.137 0.000 0.269 52 V C 2.773 178.864 176.094 -0.006 0.000 1.157 52 V CA 2.251 64.543 62.300 -0.013 0.000 1.157 52 V CB -0.850 30.968 31.823 -0.008 0.000 0.772 52 V HN 2.026 nan 8.190 nan 0.000 0.498 53 A N 0.467 123.284 122.820 -0.005 0.000 2.167 53 A HA 0.596 4.998 4.320 0.137 0.000 0.214 53 A C 1.540 179.130 177.584 0.010 0.000 1.151 53 A CA 0.650 52.690 52.037 0.005 0.000 0.735 53 A CB -0.616 18.389 19.000 0.007 0.000 0.802 53 A HN 1.016 nan 8.150 nan 0.000 0.467 54 A N 1.675 124.492 122.820 -0.006 0.000 2.477 54 A HA 0.494 4.896 4.320 0.137 0.000 0.246 54 A C -2.028 175.573 177.584 0.028 0.000 1.078 54 A CA -1.065 50.968 52.037 -0.006 0.000 0.770 54 A CB -0.297 18.658 19.000 -0.074 0.000 1.011 54 A HN 0.319 nan 8.150 nan 0.000 0.494 55 P HA 0.298 nan 4.420 nan 0.000 0.271 55 P C -0.342 177.044 177.300 0.143 0.000 1.216 55 P CA 0.128 63.290 63.100 0.103 0.000 0.771 55 P CB 0.838 32.615 31.700 0.128 0.000 0.864 56 A N 2.634 125.529 122.820 0.125 0.000 2.366 56 A HA 0.370 4.772 4.320 0.137 0.000 0.272 56 A C 0.069 177.719 177.584 0.109 0.000 1.135 56 A CA 0.035 52.153 52.037 0.136 0.000 0.804 56 A CB -0.074 18.991 19.000 0.109 0.000 1.064 56 A HN 0.540 nan 8.150 nan 0.000 0.499 57 D N 3.113 123.489 120.400 -0.041 0.000 2.445 57 D HA 0.305 5.027 4.640 0.137 0.000 0.236 57 D C -2.287 173.729 176.300 -0.473 0.000 1.315 57 D CA -1.055 52.641 54.000 -0.507 0.000 0.924 57 D CB 1.355 41.780 40.800 -0.625 0.000 1.447 57 D HN 0.139 nan 8.370 nan 0.000 0.532 58 P HA -0.089 nan 4.420 nan 0.000 0.219 58 P C 0.191 177.347 177.300 -0.240 0.000 1.146 58 P CA 0.875 63.860 63.100 -0.191 0.000 0.808 58 P CB 0.440 32.088 31.700 -0.087 0.000 0.779 62 T N 0.465 115.035 114.554 0.026 0.000 3.086 62 T HA 0.368 4.800 4.350 0.137 0.000 0.250 62 T C 0.730 175.408 174.700 -0.036 0.000 1.074 62 T CA 0.185 62.282 62.100 -0.005 0.000 0.988 62 T CB -0.235 68.618 68.868 -0.024 0.000 0.988 62 T HN 0.565 nan 8.240 nan 0.000 0.530 63 L N -0.226 120.975 121.223 -0.037 0.000 2.476 63 L HA 0.559 4.982 4.340 0.137 0.000 0.264 63 L C -2.622 174.191 176.870 -0.095 0.000 1.224 63 L CA -1.970 52.833 54.840 -0.061 0.000 0.821 63 L CB -0.765 41.260 42.059 -0.058 0.000 1.101 63 L HN -0.175 nan 8.230 nan 0.000 0.488 64 P HA 0.317 nan 4.420 nan 0.000 0.267 64 P C -0.948 176.269 177.300 -0.138 0.000 1.205 64 P CA 0.035 63.076 63.100 -0.097 0.000 0.765 64 P CB 0.919 32.581 31.700 -0.063 0.000 0.828 65 L N 2.405 123.522 121.223 -0.177 0.000 2.482 65 L HA 0.410 4.832 4.340 0.137 0.000 0.263 65 L C -0.918 175.858 176.870 -0.156 0.000 0.957 65 L CA -0.215 54.488 54.840 -0.229 0.000 0.836 65 L CB 2.431 44.202 42.059 -0.479 0.000 1.324 65 L HN 0.277 nan 8.230 nan 0.000 0.406 66 Q N 5.061 124.801 119.800 -0.100 0.000 2.771 66 Q HA 0.380 4.803 4.340 0.137 0.000 0.247 66 Q C -2.073 173.915 176.000 -0.020 0.000 0.986 66 Q CA -1.607 54.162 55.803 -0.057 0.000 0.713 66 Q CB 1.675 30.391 28.738 -0.036 0.000 1.241 66 Q HN 0.433 nan 8.270 nan 0.000 0.488 67 P HA -0.175 nan 4.420 nan 0.000 0.219 67 P C 0.983 178.304 177.300 0.034 0.000 1.146 67 P CA 1.358 64.496 63.100 0.062 0.000 0.808 67 P CB 0.314 32.054 31.700 0.067 0.000 0.779 68 S N -2.181 113.525 115.700 0.010 0.000 2.548 68 S HA 0.083 4.635 4.470 0.137 0.000 0.215 68 S C 0.987 175.588 174.600 0.002 0.000 0.976 68 S CA -0.199 58.003 58.200 0.002 0.000 0.908 68 S CB -0.963 62.236 63.200 -0.001 0.000 0.781 68 S HN 0.178 nan 8.310 nan 0.000 0.519 69 S N 1.566 117.268 115.700 0.004 0.000 2.589 69 S HA 0.347 4.899 4.470 0.137 0.000 0.265 69 S C 0.458 175.063 174.600 0.009 0.000 1.342 69 S CA -0.352 57.852 58.200 0.006 0.000 1.005 69 S CB 0.115 63.317 63.200 0.003 0.000 0.909 69 S HN 0.335 nan 8.310 nan 0.000 0.555 73 Q N 0.477 120.277 119.800 -0.000 0.000 2.119 73 Q HA 0.043 4.466 4.340 0.137 0.000 0.201 73 Q C 2.631 178.615 176.000 -0.027 0.000 0.972 73 Q CA 1.713 57.492 55.803 -0.038 0.000 0.847 73 Q CB 0.011 28.733 28.738 -0.027 0.000 0.903 73 Q HN 0.357 nan 8.270 nan 0.000 0.433 74 V N 0.306 120.220 119.914 -0.000 0.000 2.307 74 V HA -0.184 4.018 4.120 0.137 0.000 0.245 74 V C 2.224 178.339 176.094 0.036 0.000 1.045 74 V CA 2.035 64.347 62.300 0.020 0.000 1.024 74 V CB -1.075 30.769 31.823 0.035 0.000 0.651 74 V HN 0.526 nan 8.190 nan 0.000 0.449 75 G N -0.604 108.214 108.800 0.030 0.000 2.422 75 G HA2 -0.281 3.762 3.960 0.137 0.000 0.218 75 G HA3 -0.281 3.762 3.960 0.137 0.000 0.218 75 G C 1.716 176.733 174.900 0.195 0.000 1.146 75 G CA 0.866 46.042 45.100 0.127 0.000 0.769 75 G HN 0.395 nan 8.290 nan 0.000 0.547 76 R N -0.334 120.221 120.500 0.092 0.000 2.083 76 R HA -0.110 4.312 4.340 0.137 0.000 0.237 76 R C 2.630 178.897 176.300 -0.056 0.000 1.137 76 R CA 1.554 57.588 56.100 -0.110 0.000 0.951 76 R CB -0.239 29.724 30.300 -0.563 0.000 0.851 76 R HN 0.236 nan 8.270 nan 0.000 0.434 77 Q N 0.528 120.310 119.800 -0.030 0.000 2.124 77 Q HA -0.131 4.292 4.340 0.137 0.000 0.202 77 Q C 2.257 178.298 176.000 0.068 0.000 0.977 77 Q CA 1.237 57.037 55.803 -0.004 0.000 0.850 77 Q CB -0.199 28.531 28.738 -0.014 0.000 0.901 77 Q HN 0.445 nan 8.270 nan 0.000 0.429 78 L N -0.174 121.137 121.223 0.147 0.000 2.093 78 L HA -0.131 4.292 4.340 0.137 0.000 0.208 78 L C 2.391 179.473 176.870 0.352 0.000 1.085 78 L CA 0.946 55.937 54.840 0.252 0.000 0.755 78 L CB -0.631 41.610 42.059 0.304 0.000 0.904 78 L HN 0.103 nan 8.230 nan 0.000 0.435 79 A N 0.380 123.375 122.820 0.292 0.000 1.933 79 A HA -0.165 4.237 4.320 0.137 0.000 0.218 79 A C 2.208 179.809 177.584 0.029 0.000 1.175 79 A CA 1.426 53.485 52.037 0.036 0.000 0.628 79 A CB -0.527 18.376 19.000 -0.162 0.000 0.814 79 A HN 0.337 nan 8.150 nan 0.000 0.444 80 I N 0.241 120.829 120.570 0.031 0.000 2.202 80 I HA -0.214 4.038 4.170 0.137 0.000 0.242 80 I C 2.493 178.634 176.117 0.040 0.000 1.091 80 I CA 1.682 62.988 61.300 0.010 0.000 1.368 80 I CB -0.336 37.655 38.000 -0.014 0.000 1.058 80 I HN 0.562 nan 8.210 nan 0.000 0.410 81 I N -1.149 119.462 120.570 0.068 0.000 2.546 81 I HA -0.005 4.247 4.170 0.137 0.000 0.255 81 I C 2.393 178.577 176.117 0.113 0.000 1.163 81 I CA 1.494 62.841 61.300 0.078 0.000 1.457 81 I CB -1.101 36.944 38.000 0.075 0.000 1.092 81 I HN 0.093 nan 8.210 nan 0.000 0.434 82 G N 1.270 110.167 108.800 0.162 0.000 2.450 82 G HA2 -0.348 3.694 3.960 0.137 0.000 0.220 82 G HA3 -0.348 3.694 3.960 0.137 0.000 0.220 82 G C 1.234 176.216 174.900 0.138 0.000 1.130 82 G CA 1.246 46.468 45.100 0.204 0.000 0.760 82 G HN 0.543 nan 8.290 nan 0.000 0.557 83 D N 0.189 120.636 120.400 0.078 0.000 2.158 83 D HA -0.146 4.576 4.640 0.137 0.000 0.197 83 D C 1.945 178.275 176.300 0.050 0.000 0.995 83 D CA 1.550 55.575 54.000 0.041 0.000 0.846 83 D CB -0.150 40.655 40.800 0.007 0.000 0.941 83 D HN 0.363 nan 8.370 nan 0.000 0.456 84 D N -1.060 119.374 120.400 0.056 0.000 2.301 84 D HA -0.007 4.715 4.640 0.137 0.000 0.206 84 D C 1.912 178.248 176.300 0.060 0.000 0.979 84 D CA 0.677 54.706 54.000 0.048 0.000 0.874 84 D CB 0.002 40.825 40.800 0.038 0.000 0.968 84 D HN 0.511 nan 8.370 nan 0.000 0.510 85 I N -3.192 117.433 120.570 0.092 0.000 3.941 85 I HA 0.369 4.621 4.170 0.137 0.000 0.321 85 I C 1.110 177.315 176.117 0.147 0.000 1.284 85 I CA 0.113 61.477 61.300 0.108 0.000 1.226 85 I CB 0.101 38.180 38.000 0.132 0.000 1.045 85 I HN -0.181 nan 8.210 nan 0.000 0.420 86 N N 1.333 120.133 118.700 0.167 0.000 2.205 86 N HA 0.166 4.988 4.740 0.137 0.000 0.201 86 N C 1.621 177.220 175.510 0.148 0.000 1.128 86 N CA 0.015 53.210 53.050 0.242 0.000 0.867 86 N CB 0.103 38.754 38.487 0.273 0.000 0.996 86 N HN 0.150 nan 8.380 nan 0.000 0.503 87 R N 0.283 120.828 120.500 0.075 0.000 2.117 87 R HA -0.169 4.253 4.340 0.137 0.000 0.243 87 R C 1.928 178.212 176.300 -0.026 0.000 1.143 87 R CA 1.788 57.907 56.100 0.032 0.000 0.968 87 R CB -0.111 30.199 30.300 0.015 0.000 0.863 87 R HN 0.427 nan 8.270 nan 0.000 0.444 88 R N -0.580 119.865 120.500 -0.091 0.000 2.061 88 R HA -0.131 4.292 4.340 0.137 0.000 0.230 88 R C 1.813 177.950 176.300 -0.272 0.000 1.140 88 R CA 1.591 57.570 56.100 -0.202 0.000 0.940 88 R CB -1.107 29.000 30.300 -0.321 0.000 0.839 88 R HN 0.146 nan 8.270 nan 0.000 0.429 89 Y N 1.605 121.729 120.300 -0.292 0.000 2.207 89 Y HA -0.232 4.403 4.550 0.141 0.000 0.287 89 Y C 2.198 177.521 175.900 -0.961 0.000 1.156 89 Y CA 1.849 59.549 58.100 -0.667 0.000 1.182 89 Y CB -0.674 37.487 38.460 -0.498 0.000 0.979 89 Y HN 0.277 nan 8.280 nan 0.000 0.521 90 D N -1.107 119.174 120.400 -0.199 0.000 2.084 90 D HA -0.169 4.553 4.640 0.137 0.000 0.196 90 D C 2.468 178.811 176.300 0.073 0.000 0.985 90 D CA 1.579 55.613 54.000 0.058 0.000 0.826 90 D CB -0.292 40.618 40.800 0.184 0.000 0.978 90 D HN 0.110 nan 8.370 nan 0.000 0.456 91 S N -0.650 115.059 115.700 0.014 0.000 2.374 91 S HA -0.232 4.320 4.470 0.137 0.000 0.227 91 S C 1.832 176.460 174.600 0.046 0.000 1.037 91 S CA 1.637 59.861 58.200 0.039 0.000 1.024 91 S CB -0.331 62.871 63.200 0.003 0.000 0.861 91 S HN 0.295 nan 8.310 nan 0.000 0.456 92 E N -0.533 119.649 120.200 -0.030 0.000 2.072 92 E HA -0.065 4.367 4.350 0.137 0.000 0.191 92 E C 1.798 178.492 176.600 0.156 0.000 0.985 92 E CA 1.227 57.630 56.400 0.004 0.000 0.801 92 E CB -0.192 29.452 29.700 -0.094 0.000 0.750 92 E HN 0.498 nan 8.360 nan 0.000 0.452 93 F N 1.563 121.604 119.950 0.151 0.000 2.091 93 F HA -0.249 4.366 4.527 0.147 0.000 0.299 93 F C 2.377 178.284 175.800 0.180 0.000 1.103 93 F CA 1.323 59.450 58.000 0.211 0.000 1.228 93 F CB -0.966 38.222 39.000 0.312 0.000 0.984 93 F HN 0.084 nan 8.300 nan 0.000 0.477 94 Q N -0.610 119.402 119.800 0.352 0.000 2.050 94 Q HA -0.113 4.309 4.340 0.137 0.000 0.202 94 Q C 1.028 177.138 176.000 0.184 0.000 0.980 94 Q CA 1.482 57.434 55.803 0.248 0.000 0.840 94 Q CB -0.397 28.466 28.738 0.209 0.000 0.898 94 Q HN 0.319 nan 8.270 nan 0.000 0.424 98 Q N 0.174 119.951 119.800 -0.039 0.000 2.268 98 Q HA -0.265 4.157 4.340 0.137 0.000 0.210 98 Q C 1.468 177.552 176.000 0.139 0.000 0.988 98 Q CA 2.138 58.020 55.803 0.132 0.000 0.883 98 Q CB -0.154 28.671 28.738 0.146 0.000 0.911 98 Q HN 0.578 nan 8.270 nan 0.000 0.430 99 H N -0.700 118.346 119.070 -0.039 0.000 2.539 99 H HA 0.096 4.735 4.556 0.139 0.000 0.267 99 H C -0.027 175.224 175.328 -0.129 0.000 0.982 99 H CA -0.716 55.320 56.048 -0.020 0.000 1.146 99 H CB 0.439 30.240 29.762 0.065 0.000 1.382 99 H HN 0.032 nan 8.280 nan 0.000 0.577 100 L N 2.251 123.305 121.223 -0.281 0.000 2.331 100 L HA 0.135 4.557 4.340 0.137 0.000 0.278 100 L C -0.507 176.226 176.870 -0.229 0.000 1.106 100 L CA -0.266 54.231 54.840 -0.571 0.000 0.824 100 L CB 1.151 42.658 42.059 -0.919 0.000 1.142 100 L HN 0.088 nan 8.230 nan 0.000 0.443 101 Q N 6.356 126.041 119.800 -0.193 0.000 2.293 101 Q HA 0.324 4.746 4.340 0.137 0.000 0.251 101 Q C -2.112 173.806 176.000 -0.135 0.000 0.930 101 Q CA -1.840 53.891 55.803 -0.121 0.000 0.893 101 Q CB 0.854 29.560 28.738 -0.053 0.000 1.215 101 Q HN 0.501 nan 8.270 nan 0.000 0.425 102 P HA 0.003 nan 4.420 nan 0.000 0.226 102 P C -0.524 176.673 177.300 -0.172 0.000 1.783 102 P CA 0.138 63.137 63.100 -0.169 0.000 0.980 102 P CB -0.389 31.229 31.700 -0.136 0.000 1.967 103 T N -3.658 110.807 114.554 -0.149 0.000 2.930 103 T HA 0.622 5.054 4.350 0.137 0.000 0.290 103 T C 1.321 175.942 174.700 -0.133 0.000 1.052 103 T CA -0.413 61.615 62.100 -0.120 0.000 1.017 103 T CB 1.827 70.679 68.868 -0.028 0.000 1.137 103 T HN -0.052 nan 8.240 nan 0.000 0.511 104 A N 0.565 123.353 122.820 -0.053 0.000 1.902 104 A HA -0.039 4.363 4.320 0.137 0.000 0.217 104 A C 2.186 179.942 177.584 0.286 0.000 1.181 104 A CA 2.041 54.182 52.037 0.172 0.000 0.623 104 A CB -1.123 18.082 19.000 0.341 0.000 0.818 104 A HN 0.944 nan 8.150 nan 0.000 0.443 105 E N 0.658 120.968 120.200 0.184 0.000 2.047 105 E HA -0.140 4.292 4.350 0.137 0.000 0.191 105 E C 1.868 178.606 176.600 0.231 0.000 0.987 105 E CA 1.555 58.079 56.400 0.207 0.000 0.799 105 E CB -0.258 29.521 29.700 0.132 0.000 0.752 105 E HN 0.581 nan 8.360 nan 0.000 0.449 106 N N 0.277 119.077 118.700 0.166 0.000 2.120 106 N HA -0.149 4.673 4.740 0.137 0.000 0.188 106 N C 1.657 177.321 175.510 0.257 0.000 1.024 106 N CA 1.423 54.591 53.050 0.197 0.000 0.852 106 N CB -0.496 38.047 38.487 0.094 0.000 1.003 106 N HN 0.267 nan 8.380 nan 0.000 0.424 107 A N 0.578 123.519 122.820 0.202 0.000 1.908 107 A HA -0.209 4.193 4.320 0.137 0.000 0.218 107 A C 2.176 179.992 177.584 0.387 0.000 1.181 107 A CA 1.269 53.486 52.037 0.299 0.000 0.627 107 A CB -1.027 18.183 19.000 0.350 0.000 0.818 107 A HN 0.427 nan 8.150 nan 0.000 0.445 108 Y N 0.782 121.203 120.300 0.201 0.000 2.200 108 Y HA -0.168 4.479 4.550 0.162 0.000 0.290 108 Y C 2.246 178.140 175.900 -0.009 0.000 1.137 108 Y CA 2.164 60.145 58.100 -0.197 0.000 1.163 108 Y CB -0.316 38.048 38.460 -0.160 0.000 0.988 108 Y HN 0.485 nan 8.280 nan 0.000 0.518 109 E N -1.092 119.152 120.200 0.073 0.000 2.051 109 E HA -0.245 4.187 4.350 0.137 0.000 0.192 109 E C 1.978 178.540 176.600 -0.064 0.000 0.991 109 E CA 1.588 57.972 56.400 -0.026 0.000 0.799 109 E CB -0.458 29.293 29.700 0.084 0.000 0.748 109 E HN 0.525 nan 8.360 nan 0.000 0.449 110 Y N -0.030 120.257 120.300 -0.021 0.000 2.145 110 Y HA -0.246 4.381 4.550 0.130 0.000 0.286 110 Y C 2.144 178.082 175.900 0.065 0.000 1.145 110 Y CA 1.608 59.723 58.100 0.025 0.000 1.148 110 Y CB -0.469 38.045 38.460 0.091 0.000 0.981 110 Y HN 0.083 nan 8.280 nan 0.000 0.507 111 F N 0.306 120.339 119.950 0.137 0.000 2.095 111 F HA -0.287 4.359 4.527 0.198 0.000 0.298 111 F C 2.282 177.994 175.800 -0.148 0.000 1.104 111 F CA 2.304 60.374 58.000 0.118 0.000 1.232 111 F CB -0.709 38.215 39.000 -0.126 0.000 0.987 111 F HN -0.097 nan 8.300 nan 0.000 0.475 112 T N 1.351 115.725 114.554 -0.301 0.000 2.812 112 T HA -0.176 4.256 4.350 0.137 0.000 0.264 112 T C 1.899 176.401 174.700 -0.330 0.000 1.042 112 T CA 1.613 63.487 62.100 -0.376 0.000 1.140 112 T CB -0.308 68.274 68.868 -0.476 0.000 0.870 112 T HN 0.455 nan 8.240 nan 0.000 0.445 113 K N 1.062 121.294 120.400 -0.281 0.000 2.026 113 K HA -0.046 4.356 4.320 0.137 0.000 0.208 113 K C 2.046 178.459 176.600 -0.311 0.000 1.048 113 K CA 1.242 57.381 56.287 -0.247 0.000 0.929 113 K CB -0.358 31.993 32.500 -0.248 0.000 0.713 113 K HN 0.191 nan 8.250 nan 0.000 0.439 114 I N 2.113 122.423 120.570 -0.432 0.000 2.233 114 I HA -0.130 4.122 4.170 0.137 0.000 0.243 114 I C 2.822 178.527 176.117 -0.685 0.000 1.093 114 I CA 1.370 62.303 61.300 -0.611 0.000 1.380 114 I CB -1.483 35.892 38.000 -1.043 0.000 1.067 114 I HN 0.331 nan 8.210 nan 0.000 0.413 115 A N 0.662 122.954 122.820 -0.879 0.000 1.908 115 A HA -0.211 4.191 4.320 0.137 0.000 0.218 115 A C 2.434 179.757 177.584 -0.435 0.000 1.181 115 A CA 2.519 53.979 52.037 -0.962 0.000 0.627 115 A CB -1.130 16.706 19.000 -1.940 0.000 0.818 115 A HN 0.418 nan 8.150 nan 0.000 0.445 116 T N 0.515 114.909 114.554 -0.266 0.000 2.746 116 T HA -0.165 4.267 4.350 0.137 0.000 0.267 116 T C 2.364 177.073 174.700 0.015 0.000 1.039 116 T CA 2.083 64.225 62.100 0.070 0.000 1.142 116 T CB -0.467 68.443 68.868 0.070 0.000 0.866 116 T HN 0.827 nan 8.240 nan 0.000 0.444 117 S N 1.804 117.433 115.700 -0.119 0.000 2.383 117 S HA 0.009 4.561 4.470 0.137 0.000 0.227 117 S C 2.100 176.607 174.600 -0.154 0.000 1.026 117 S CA 0.743 58.871 58.200 -0.119 0.000 0.981 117 S CB -0.850 62.261 63.200 -0.149 0.000 0.818 117 S HN 0.430 nan 8.310 nan 0.000 0.472 118 L N -0.862 120.201 121.223 -0.266 0.000 2.131 118 L HA 0.040 4.463 4.340 0.137 0.000 0.210 118 L C 1.482 177.973 176.870 -0.631 0.000 1.092 118 L CA 1.288 55.843 54.840 -0.474 0.000 0.759 118 L CB -0.367 41.258 42.059 -0.723 0.000 0.903 118 L HN 0.321 nan 8.230 nan 0.000 0.435 119 F N -1.531 118.377 119.950 -0.071 0.000 2.661 119 F HA 0.095 4.705 4.527 0.137 0.000 0.306 119 F C 2.049 177.832 175.800 -0.027 0.000 1.094 119 F CA -0.229 57.742 58.000 -0.049 0.000 1.254 119 F CB -0.096 38.909 39.000 0.008 0.000 1.040 119 F HN -0.003 nan 8.300 nan 0.000 0.562 120 E N 0.890 121.133 120.200 0.072 0.000 2.118 120 E HA -0.208 4.224 4.350 0.137 0.000 0.195 120 E C 1.559 178.175 176.600 0.027 0.000 0.992 120 E CA 1.696 58.126 56.400 0.050 0.000 0.804 120 E CB 0.077 29.783 29.700 0.009 0.000 0.741 120 E HN 0.322 nan 8.360 nan 0.000 0.458 121 S N -0.736 114.963 115.700 -0.000 0.000 2.583 121 S HA 0.486 5.038 4.470 0.137 0.000 0.239 121 S C 0.377 174.972 174.600 -0.008 0.000 0.966 121 S CA -0.066 58.130 58.200 -0.006 0.000 0.973 121 S CB 0.766 63.954 63.200 -0.019 0.000 0.794 121 S HN 0.502 nan 8.310 nan 0.000 0.463 122 G N 0.957 109.762 108.800 0.008 0.000 2.434 122 G HA2 0.022 4.064 3.960 0.137 0.000 0.671 122 G HA3 0.022 4.064 3.960 0.137 0.000 0.671 122 G C -1.154 173.721 174.900 -0.042 0.000 1.280 122 G CA -0.755 44.336 45.100 -0.015 0.000 0.975 122 G HN 0.465 nan 8.290 nan 0.000 0.510 123 I N 1.520 121.951 120.570 -0.231 0.000 2.404 123 I HA 0.575 4.828 4.170 0.137 0.000 0.293 123 I C -0.017 175.619 176.117 -0.801 0.000 0.992 123 I CA -0.893 60.076 61.300 -0.551 0.000 1.149 123 I CB 2.110 39.426 38.000 -1.139 0.000 1.315 123 I HN 0.888 nan 8.210 nan 0.000 0.446 124 N N 2.570 120.883 118.700 -0.646 0.000 2.732 124 N HA 0.303 5.126 4.740 0.137 0.000 0.259 124 N C -0.400 174.934 175.510 -0.294 0.000 1.402 124 N CA -0.978 51.802 53.050 -0.451 0.000 0.829 124 N CB 0.621 39.083 38.487 -0.042 0.000 1.495 124 N HN 0.542 nan 8.380 nan 0.000 0.511 125 W N -0.373 120.996 121.300 0.114 0.000 2.388 125 W HA 0.137 4.878 4.660 0.136 0.000 0.294 125 W C 2.209 178.799 176.519 0.117 0.000 1.212 125 W CA 1.097 58.551 57.345 0.182 0.000 1.271 125 W CB -0.199 29.420 29.460 0.264 0.000 1.126 125 W HN 0.831 nan 8.180 nan 0.000 0.535 126 G N 0.287 109.272 108.800 0.308 0.000 2.422 126 G HA2 -0.226 3.816 3.960 0.137 0.000 0.218 126 G HA3 -0.226 3.816 3.960 0.137 0.000 0.218 126 G C 1.497 176.440 174.900 0.071 0.000 1.146 126 G CA 0.723 45.958 45.100 0.225 0.000 0.769 126 G HN 0.198 nan 8.290 nan 0.000 0.547 127 R N -0.317 120.154 120.500 -0.048 0.000 2.090 127 R HA 0.051 4.474 4.340 0.137 0.000 0.228 127 R C 2.654 178.888 176.300 -0.110 0.000 1.110 127 R CA 0.823 56.733 56.100 -0.317 0.000 0.973 127 R CB -0.466 29.504 30.300 -0.550 0.000 0.869 127 R HN 0.267 nan 8.270 nan 0.000 0.440 128 V N 0.666 120.662 119.914 0.138 0.000 2.287 128 V HA -0.245 3.957 4.120 0.137 0.000 0.248 128 V C 2.304 178.550 176.094 0.254 0.000 1.053 128 V CA 1.756 64.233 62.300 0.294 0.000 1.027 128 V CB -0.348 31.638 31.823 0.273 0.000 0.646 128 V HN 0.134 nan 8.190 nan 0.000 0.447 129 V N 0.187 120.236 119.914 0.225 0.000 2.407 129 V HA -0.242 3.960 4.120 0.137 0.000 0.248 129 V C 2.701 178.832 176.094 0.062 0.000 1.055 129 V CA 1.852 64.239 62.300 0.145 0.000 1.049 129 V CB -1.160 30.789 31.823 0.210 0.000 0.662 129 V HN 0.566 nan 8.190 nan 0.000 0.455 130 A N -0.088 122.701 122.820 -0.053 0.000 1.908 130 A HA -0.235 4.167 4.320 0.137 0.000 0.218 130 A C 2.177 179.794 177.584 0.056 0.000 1.181 130 A CA 2.267 54.204 52.037 -0.167 0.000 0.627 130 A CB -0.563 17.834 19.000 -1.006 0.000 0.818 130 A HN 0.465 nan 8.150 nan 0.000 0.445 131 L N -0.175 121.074 121.223 0.043 0.000 2.027 131 L HA -0.080 4.342 4.340 0.137 0.000 0.206 131 L C 2.318 179.308 176.870 0.199 0.000 1.074 131 L CA 1.674 56.595 54.840 0.135 0.000 0.745 131 L CB -0.538 41.671 42.059 0.250 0.000 0.898 131 L HN 0.416 nan 8.230 nan 0.000 0.433 132 L N -0.608 120.699 121.223 0.141 0.000 2.042 132 L HA -0.166 4.256 4.340 0.137 0.000 0.210 132 L C 2.543 179.561 176.870 0.246 0.000 1.076 132 L CA 1.422 56.323 54.840 0.102 0.000 0.749 132 L CB -1.617 40.147 42.059 -0.493 0.000 0.893 132 L HN 0.477 nan 8.230 nan 0.000 0.432 133 G N -0.452 108.493 108.800 0.241 0.000 2.422 133 G HA2 -0.314 3.728 3.960 0.137 0.000 0.218 133 G HA3 -0.314 3.728 3.960 0.137 0.000 0.218 133 G C 1.467 176.649 174.900 0.469 0.000 1.146 133 G CA 0.503 45.919 45.100 0.525 0.000 0.769 133 G HN 0.301 nan 8.290 nan 0.000 0.547 134 F N 2.490 122.445 119.950 0.009 0.000 2.146 134 F HA 0.089 4.698 4.527 0.136 0.000 0.298 134 F C 2.507 178.304 175.800 -0.004 0.000 1.096 134 F CA 1.322 59.025 58.000 -0.496 0.000 1.275 134 F CB -0.614 37.817 39.000 -0.949 0.000 1.008 134 F HN 0.099 nan 8.300 nan 0.000 0.480 135 G N -0.652 108.168 108.800 0.033 0.000 2.476 135 G HA2 -0.396 3.647 3.960 0.137 0.000 0.218 135 G HA3 -0.396 3.647 3.960 0.137 0.000 0.218 135 G C 1.674 176.783 174.900 0.347 0.000 1.164 135 G CA 1.157 46.353 45.100 0.161 0.000 0.768 135 G HN 0.529 nan 8.290 nan 0.000 0.560 136 Y N 1.451 121.981 120.300 0.384 0.000 2.081 136 Y HA -0.169 4.463 4.550 0.137 0.000 0.280 136 Y C 3.028 179.018 175.900 0.151 0.000 1.163 136 Y CA 2.208 60.463 58.100 0.258 0.000 1.135 136 Y CB -0.020 38.630 38.460 0.317 0.000 0.970 136 Y HN -0.008 nan 8.280 nan 0.000 0.498 137 R N 0.066 120.731 120.500 0.276 0.000 2.092 137 R HA -0.132 4.290 4.340 0.137 0.000 0.231 137 R C 2.245 178.559 176.300 0.024 0.000 1.119 137 R CA 1.328 57.533 56.100 0.175 0.000 0.970 137 R CB -1.364 29.111 30.300 0.292 0.000 0.864 137 R HN 0.469 nan 8.270 nan 0.000 0.440 138 L N 0.796 121.936 121.223 -0.138 0.000 1.994 138 L HA -0.063 4.359 4.340 0.137 0.000 0.208 138 L C 2.203 179.096 176.870 0.038 0.000 1.071 138 L CA 2.196 56.960 54.840 -0.127 0.000 0.745 138 L CB -0.858 41.001 42.059 -0.333 0.000 0.892 138 L HN 0.139 nan 8.230 nan 0.000 0.431 139 A N -0.478 122.359 122.820 0.028 0.000 1.883 139 A HA -0.231 4.171 4.320 0.137 0.000 0.217 139 A C 2.267 179.862 177.584 0.019 0.000 1.186 139 A CA 2.121 54.191 52.037 0.055 0.000 0.624 139 A CB -1.150 17.861 19.000 0.017 0.000 0.822 139 A HN 0.532 nan 8.150 nan 0.000 0.444 140 L N -0.685 120.483 121.223 -0.091 0.000 2.017 140 L HA -0.186 4.236 4.340 0.137 0.000 0.208 140 L C 2.398 179.336 176.870 0.114 0.000 1.073 140 L CA 2.743 57.544 54.840 -0.064 0.000 0.745 140 L CB -0.908 41.038 42.059 -0.188 0.000 0.894 140 L HN 0.648 nan 8.230 nan 0.000 0.432 141 H N -0.494 118.608 119.070 0.052 0.000 2.319 141 H HA -0.132 4.504 4.556 0.134 0.000 0.299 141 H C 2.129 177.542 175.328 0.141 0.000 1.092 141 H CA 2.748 58.867 56.048 0.118 0.000 1.302 141 H CB 0.013 29.811 29.762 0.061 0.000 1.373 141 H HN 0.382 nan 8.280 nan 0.000 0.497 142 V N -0.740 119.231 119.914 0.095 0.000 2.427 142 V HA -0.194 4.009 4.120 0.137 0.000 0.248 142 V C 2.390 178.471 176.094 -0.022 0.000 1.051 142 V CA 1.791 64.075 62.300 -0.027 0.000 1.048 142 V CB -1.555 30.227 31.823 -0.067 0.000 0.666 142 V HN 0.388 nan 8.190 nan 0.000 0.456 143 Y N 1.778 122.050 120.300 -0.046 0.000 2.145 143 Y HA -0.204 4.425 4.550 0.133 0.000 0.286 143 Y C 2.717 178.570 175.900 -0.078 0.000 1.145 143 Y CA 2.437 60.504 58.100 -0.054 0.000 1.148 143 Y CB -0.375 38.048 38.460 -0.061 0.000 0.981 143 Y HN 0.297 nan 8.280 nan 0.000 0.507 144 Q N -1.157 118.597 119.800 -0.076 0.000 2.226 144 Q HA -0.200 4.223 4.340 0.137 0.000 0.204 144 Q C 1.134 176.909 176.000 -0.376 0.000 0.975 144 Q CA 1.251 56.932 55.803 -0.204 0.000 0.866 144 Q CB -0.195 28.474 28.738 -0.115 0.000 0.915 144 Q HN 0.662 nan 8.270 nan 0.000 0.440 145 H N -1.544 117.328 119.070 -0.330 0.000 2.519 145 H HA 0.171 4.809 4.556 0.138 0.000 0.289 145 H C 0.921 176.099 175.328 -0.250 0.000 1.040 145 H CA 0.645 56.517 56.048 -0.293 0.000 1.165 145 H CB 0.925 30.474 29.762 -0.355 0.000 1.462 145 H HN 0.461 nan 8.280 nan 0.000 0.555 146 G N 1.287 109.946 108.800 -0.236 0.000 2.175 146 G HA2 -0.257 3.785 3.960 0.137 0.000 0.244 146 G HA3 -0.257 3.785 3.960 0.137 0.000 0.244 146 G C 0.071 174.862 174.900 -0.182 0.000 0.982 146 G CA -0.065 44.895 45.100 -0.234 0.000 0.641 146 G HN 0.271 nan 8.290 nan 0.000 0.527 147 L N 3.380 124.509 121.223 -0.157 0.000 2.356 147 L HA 0.621 5.043 4.340 0.137 0.000 0.282 147 L C 1.142 178.013 176.870 0.002 0.000 1.132 147 L CA 0.253 55.029 54.840 -0.107 0.000 0.923 147 L CB 0.019 41.956 42.059 -0.204 0.000 1.278 147 L HN 0.432 nan 8.230 nan 0.000 0.436 148 T N 0.532 115.105 114.554 0.031 0.000 2.874 148 T HA 0.567 4.999 4.350 0.137 0.000 0.281 148 T C 1.017 175.813 174.700 0.159 0.000 0.994 148 T CA -0.125 62.064 62.100 0.148 0.000 1.015 148 T CB 1.385 70.317 68.868 0.106 0.000 1.028 148 T HN 1.172 nan 8.240 nan 0.000 0.523 149 G N 0.409 109.300 108.800 0.152 0.000 2.198 149 G HA2 -0.257 3.785 3.960 0.137 0.000 0.260 149 G HA3 -0.257 3.785 3.960 0.137 0.000 0.260 149 G C 0.051 175.023 174.900 0.120 0.000 1.025 149 G CA 0.405 45.565 45.100 0.099 0.000 0.769 149 G HN 0.797 nan 8.290 nan 0.000 0.507 150 F N -0.750 119.187 119.950 -0.021 0.000 2.706 150 F HA 0.475 5.107 4.527 0.175 0.000 0.308 150 F C 2.036 177.774 175.800 -0.103 0.000 1.095 150 F CA 0.350 58.310 58.000 -0.067 0.000 1.244 150 F CB 0.194 39.168 39.000 -0.043 0.000 1.063 150 F HN 0.162 nan 8.300 nan 0.000 0.582 151 L N 0.401 121.596 121.223 -0.046 0.000 2.093 151 L HA 0.100 4.522 4.340 0.137 0.000 0.208 151 L C 2.346 179.127 176.870 -0.149 0.000 1.085 151 L CA 2.348 57.142 54.840 -0.075 0.000 0.755 151 L CB -1.376 40.647 42.059 -0.060 0.000 0.904 151 L HN 0.141 nan 8.230 nan 0.000 0.435 152 G N -1.306 107.385 108.800 -0.181 0.000 2.442 152 G HA2 -0.357 3.686 3.960 0.137 0.000 0.219 152 G HA3 -0.357 3.686 3.960 0.137 0.000 0.219 152 G C 1.502 176.174 174.900 -0.380 0.000 1.141 152 G CA 0.875 45.854 45.100 -0.201 0.000 0.763 152 G HN 0.458 nan 8.290 nan 0.000 0.554 153 Q N 0.229 119.634 119.800 -0.658 0.000 2.084 153 Q HA -0.045 4.378 4.340 0.137 0.000 0.202 153 Q C 2.673 177.890 176.000 -1.304 0.000 0.978 153 Q CA 1.439 56.595 55.803 -1.078 0.000 0.844 153 Q CB -0.490 27.219 28.738 -1.714 0.000 0.898 153 Q HN 0.291 nan 8.270 nan 0.000 0.426 154 V N -0.025 119.289 119.914 -0.999 0.000 2.407 154 V HA -0.259 3.943 4.120 0.137 0.000 0.248 154 V C 2.119 177.883 176.094 -0.550 0.000 1.055 154 V CA 2.086 63.964 62.300 -0.703 0.000 1.049 154 V CB -1.041 30.655 31.823 -0.211 0.000 0.662 154 V HN 0.431 nan 8.190 nan 0.000 0.455 155 T N -0.146 114.217 114.554 -0.319 0.000 2.684 155 T HA -0.234 4.198 4.350 0.137 0.000 0.267 155 T C 2.080 176.619 174.700 -0.267 0.000 1.036 155 T CA 1.705 63.667 62.100 -0.230 0.000 1.148 155 T CB -0.260 68.651 68.868 0.071 0.000 0.863 155 T HN 0.433 nan 8.240 nan 0.000 0.436 156 R N -0.141 120.196 120.500 -0.271 0.000 2.092 156 R HA -0.010 4.412 4.340 0.137 0.000 0.231 156 R C 2.283 178.547 176.300 -0.060 0.000 1.119 156 R CA 1.103 57.109 56.100 -0.155 0.000 0.970 156 R CB -0.416 29.781 30.300 -0.172 0.000 0.864 156 R HN 0.309 nan 8.270 nan 0.000 0.440 157 F N 0.485 120.230 119.950 -0.341 0.000 2.091 157 F HA -0.209 4.265 4.527 -0.087 0.000 0.299 157 F C 2.410 177.960 175.800 -0.417 0.000 1.103 157 F CA 0.772 58.460 58.000 -0.521 0.000 1.228 157 F CB -1.139 37.111 39.000 -1.250 0.000 0.984 157 F HN -0.212 nan 8.300 nan 0.000 0.477 158 V N -0.601 119.165 119.914 -0.247 0.000 2.270 158 V HA -0.240 3.962 4.120 0.137 0.000 0.245 158 V C 2.456 178.613 176.094 0.105 0.000 1.043 158 V CA 1.369 63.646 62.300 -0.039 0.000 1.014 158 V CB -0.827 30.727 31.823 -0.448 0.000 0.645 158 V HN 0.141 nan 8.190 nan 0.000 0.447 159 V N 0.348 120.280 119.914 0.030 0.000 2.287 159 V HA -0.324 3.878 4.120 0.137 0.000 0.248 159 V C 2.264 178.433 176.094 0.126 0.000 1.053 159 V CA 2.606 64.963 62.300 0.095 0.000 1.027 159 V CB -0.672 31.186 31.823 0.058 0.000 0.646 159 V HN 0.595 nan 8.190 nan 0.000 0.447 160 D N -1.494 119.001 120.400 0.159 0.000 2.183 160 D HA -0.050 4.672 4.640 0.137 0.000 0.203 160 D C 0.974 177.457 176.300 0.305 0.000 0.969 160 D CA 0.213 54.341 54.000 0.213 0.000 0.842 160 D CB -0.005 40.966 40.800 0.284 0.000 0.957 160 D HN 0.337 nan 8.370 nan 0.000 0.484 164 H N -0.604 118.431 119.070 -0.057 0.000 2.535 164 H HA 0.193 4.821 4.556 0.120 0.000 0.273 164 H C 0.595 175.747 175.328 -0.294 0.000 0.983 164 H CA 1.341 57.314 56.048 -0.125 0.000 1.238 164 H CB 0.136 29.856 29.762 -0.071 0.000 1.412 164 H HN 0.514 nan 8.280 nan 0.000 0.562 165 H N -1.085 117.763 119.070 -0.371 0.000 2.519 165 H HA 0.189 4.823 4.556 0.131 0.000 0.289 165 H C 0.747 175.866 175.328 -0.349 0.000 1.040 165 H CA -0.076 55.680 56.048 -0.487 0.000 1.165 165 H CB -0.072 29.070 29.762 -1.033 0.000 1.462 165 H HN 0.202 nan 8.280 nan 0.000 0.555 166 C N 0.139 119.336 119.300 -0.171 0.000 4.417 166 C HA -0.166 4.377 4.460 0.137 0.000 0.284 166 C C 1.909 176.824 174.990 -0.126 0.000 1.379 166 C CA 0.039 58.983 59.018 -0.124 0.000 1.918 166 C CB -2.445 25.239 27.740 -0.093 0.000 1.280 166 C HN 0.553 nan 8.230 nan 0.000 0.783 167 I N 0.707 121.154 120.570 -0.205 0.000 2.286 167 I HA -0.087 4.165 4.170 0.137 0.000 0.245 167 I C 2.678 178.710 176.117 -0.143 0.000 1.104 167 I CA 2.119 63.274 61.300 -0.243 0.000 1.397 167 I CB -1.655 36.119 38.000 -0.376 0.000 1.072 167 I HN 0.508 nan 8.210 nan 0.000 0.417 168 A N 0.953 123.701 122.820 -0.121 0.000 1.940 168 A HA -0.239 4.163 4.320 0.137 0.000 0.219 168 A C 2.566 180.094 177.584 -0.094 0.000 1.176 168 A CA 1.822 53.792 52.037 -0.111 0.000 0.631 168 A CB -0.684 18.285 19.000 -0.051 0.000 0.814 168 A HN 0.366 nan 8.150 nan 0.000 0.446 169 R N -1.868 118.595 120.500 -0.061 0.000 2.073 169 R HA -0.204 4.218 4.340 0.137 0.000 0.234 169 R C 2.030 178.315 176.300 -0.026 0.000 1.134 169 R CA 1.812 57.887 56.100 -0.043 0.000 0.952 169 R CB -0.467 29.814 30.300 -0.031 0.000 0.850 169 R HN 0.700 nan 8.270 nan 0.000 0.433 170 W N 1.095 122.272 121.300 -0.205 0.000 2.335 170 W HA -0.173 4.569 4.660 0.137 0.000 0.311 170 W C 1.669 178.015 176.519 -0.289 0.000 1.213 170 W CA 1.676 58.883 57.345 -0.230 0.000 1.274 170 W CB -0.181 29.122 29.460 -0.261 0.000 1.148 170 W HN 0.065 nan 8.180 nan 0.000 0.498 171 I N 0.558 121.086 120.570 -0.070 0.000 2.226 171 I HA -0.307 3.945 4.170 0.137 0.000 0.245 171 I C 2.629 178.596 176.117 -0.250 0.000 1.100 171 I CA 1.367 62.486 61.300 -0.302 0.000 1.374 171 I CB -1.056 36.649 38.000 -0.491 0.000 1.057 171 I HN 0.100 nan 8.210 nan 0.000 0.413 172 A N 0.249 122.960 122.820 -0.182 0.000 1.940 172 A HA -0.283 4.120 4.320 0.137 0.000 0.219 172 A C 2.229 179.726 177.584 -0.144 0.000 1.176 172 A CA 1.713 53.679 52.037 -0.119 0.000 0.631 172 A CB -0.630 18.323 19.000 -0.079 0.000 0.814 172 A HN 0.495 nan 8.150 nan 0.000 0.446 173 Q N -1.143 118.528 119.800 -0.215 0.000 2.224 173 Q HA -0.083 4.339 4.340 0.137 0.000 0.203 173 Q C 1.782 177.607 176.000 -0.291 0.000 0.970 173 Q CA 0.829 56.486 55.803 -0.242 0.000 0.865 173 Q CB -0.047 28.521 28.738 -0.283 0.000 0.922 173 Q HN 0.382 nan 8.270 nan 0.000 0.445 174 R N -0.743 119.518 120.500 -0.398 0.000 2.307 174 R HA 0.061 4.483 4.340 0.137 0.000 0.199 174 R C 1.112 177.367 176.300 -0.074 0.000 1.000 174 R CA 0.846 56.771 56.100 -0.293 0.000 1.023 174 R CB 0.198 30.271 30.300 -0.378 0.000 0.908 174 R HN 0.434 nan 8.270 nan 0.000 0.473 175 G N -0.725 108.039 108.800 -0.060 0.000 2.168 175 G HA2 -0.088 3.954 3.960 0.137 0.000 0.197 175 G HA3 -0.088 3.954 3.960 0.137 0.000 0.197 175 G C 0.433 175.360 174.900 0.044 0.000 0.997 175 G CA 0.063 45.163 45.100 -0.000 0.000 0.658 175 G HN 0.701 nan 8.290 nan 0.000 0.513 176 G N -2.008 106.816 108.800 0.041 0.000 2.710 176 G HA2 -0.060 3.983 3.960 0.137 0.000 0.668 176 G HA3 -0.060 3.983 3.960 0.137 0.000 0.668 176 G C 0.619 175.653 174.900 0.223 0.000 1.320 176 G CA 0.349 45.501 45.100 0.087 0.000 0.860 176 G HN 0.912 nan 8.290 nan 0.000 0.538 177 W N -0.086 121.347 121.300 0.223 0.000 2.350 177 W HA -0.053 4.685 4.660 0.129 0.000 0.289 177 W C 2.869 179.460 176.519 0.119 0.000 1.215 177 W CA 2.274 59.772 57.345 0.255 0.000 1.236 177 W CB -0.374 29.206 29.460 0.200 0.000 1.130 177 W HN 0.888 nan 8.180 nan 0.000 0.541 178 V N -1.552 118.545 119.914 0.304 0.000 2.568 178 V HA -0.224 3.978 4.120 0.137 0.000 0.253 178 V C 2.032 178.168 176.094 0.070 0.000 1.072 178 V CA 1.829 64.220 62.300 0.151 0.000 1.084 178 V CB -1.712 30.176 31.823 0.109 0.000 0.676 178 V HN 0.139 nan 8.190 nan 0.000 0.469 179 A N 0.535 123.404 122.820 0.082 0.000 2.131 179 A HA 0.133 4.535 4.320 0.137 0.000 0.220 179 A C 2.360 179.800 177.584 -0.239 0.000 1.158 179 A CA 1.903 53.939 52.037 -0.002 0.000 0.665 179 A CB -0.762 18.312 19.000 0.123 0.000 0.795 179 A HN 1.017 nan 8.150 nan 0.000 0.460 180 A N -0.770 121.832 122.820 -0.364 0.000 2.123 180 A HA 0.356 4.759 4.320 0.137 0.000 0.214 180 A C 1.211 178.639 177.584 -0.260 0.000 1.152 180 A CA -0.008 51.657 52.037 -0.620 0.000 0.728 180 A CB -0.270 18.418 19.000 -0.520 0.000 0.814 180 A HN 0.458 nan 8.150 nan 0.000 0.464 181 L N 0.000 121.153 121.223 -0.117 0.000 2.949 181 L HA 0.000 4.422 4.340 0.137 0.000 0.249 181 L CA 0.000 54.801 54.840 -0.066 0.000 0.813 181 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502