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 3dto_1_A DATA FIRST_RESID 2 DATA SEQUENCE NEQAILQSAE AWVKKQLXDE XXXXDWYHIR RVTLXAKAIG EQEKVDVFVV DATA SEQUENCE QIAALFHDLI DXXXXXXXET AKQQLIDWXE AAGVPSQKID HTXDIINTIX DATA SEQUENCE XXXXXXXXXA TREAXVVQDA DRLDALGAIG IARTFAYSGN KGQPIYDPEL DATA SEQUENCE PIRXXXTVEE YRHGKSTAIN HFYEKLFKLK DLXNTETGKQ LAKERHVFXE DATA SEQUENCE QFIERFLSEW NG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.396 175.510 -0.190 0.000 1.280 2 N CA 0.000 52.991 53.050 -0.098 0.000 0.885 2 N CB 0.000 38.449 38.487 -0.064 0.000 1.341 3 E N 1.048 121.097 120.200 -0.253 0.000 2.652 3 E HA 0.002 4.344 4.350 -0.012 0.000 0.197 3 E C 0.600 176.980 176.600 -0.366 0.000 0.936 3 E CA -0.041 56.030 56.400 -0.549 0.000 1.638 3 E CB 0.744 30.055 29.700 -0.649 0.000 1.884 3 E HN 0.619 nan 8.360 nan 0.000 1.005 4 Q N 1.207 120.911 119.800 -0.159 0.000 2.187 4 Q HA 0.021 4.353 4.340 -0.012 0.000 0.199 4 Q C 1.933 177.947 176.000 0.024 0.000 0.957 4 Q CA 1.230 57.007 55.803 -0.044 0.000 0.857 4 Q CB 0.146 28.869 28.738 -0.025 0.000 0.929 4 Q HN 0.183 nan 8.270 nan 0.000 0.453 5 A N 0.750 123.581 122.820 0.017 0.000 1.930 5 A HA -0.052 4.261 4.320 -0.012 0.000 0.215 5 A C 1.939 179.607 177.584 0.140 0.000 1.176 5 A CA 0.613 52.690 52.037 0.065 0.000 0.632 5 A CB -0.479 18.543 19.000 0.037 0.000 0.819 5 A HN 0.420 nan 8.150 nan 0.000 0.445 6 I N -0.174 120.484 120.570 0.146 0.000 2.194 6 I HA -0.321 3.841 4.170 -0.012 0.000 0.246 6 I C 2.395 178.803 176.117 0.486 0.000 1.093 6 I CA 1.261 62.743 61.300 0.304 0.000 1.355 6 I CB -0.435 37.771 38.000 0.343 0.000 1.046 6 I HN 0.309 nan 8.210 nan 0.000 0.413 7 L N -0.065 121.388 121.223 0.383 0.000 1.988 7 L HA -0.250 4.082 4.340 -0.012 0.000 0.207 7 L C 2.687 179.704 176.870 0.246 0.000 1.071 7 L CA 1.529 56.569 54.840 0.333 0.000 0.744 7 L CB -0.610 41.605 42.059 0.259 0.000 0.893 7 L HN 0.214 nan 8.230 nan 0.000 0.433 8 Q N -0.550 119.366 119.800 0.194 0.000 2.217 8 Q HA -0.229 4.103 4.340 -0.012 0.000 0.209 8 Q C 2.328 178.442 176.000 0.190 0.000 0.988 8 Q CA 2.064 57.960 55.803 0.156 0.000 0.878 8 Q CB -0.117 28.691 28.738 0.117 0.000 0.909 8 Q HN 0.439 nan 8.270 nan 0.000 0.424 9 S N 0.109 115.976 115.700 0.279 0.000 2.345 9 S HA -0.129 4.334 4.470 -0.012 0.000 0.220 9 S C 2.017 176.842 174.600 0.375 0.000 1.031 9 S CA 0.922 59.339 58.200 0.361 0.000 0.996 9 S CB -0.347 63.168 63.200 0.524 0.000 0.882 9 S HN 0.542 nan 8.310 nan 0.000 0.445 10 A N 1.490 124.537 122.820 0.378 0.000 1.902 10 A HA -0.134 4.179 4.320 -0.012 0.000 0.217 10 A C 1.948 179.573 177.584 0.067 0.000 1.181 10 A CA 1.599 53.706 52.037 0.117 0.000 0.623 10 A CB -0.701 18.291 19.000 -0.013 0.000 0.818 10 A HN 0.554 nan 8.150 nan 0.000 0.443 11 E N -0.510 119.745 120.200 0.093 0.000 2.333 11 E HA -0.163 4.179 4.350 -0.012 0.000 0.200 11 E C 1.844 178.483 176.600 0.065 0.000 1.010 11 E CA 0.841 57.315 56.400 0.122 0.000 0.841 11 E CB -0.148 29.643 29.700 0.150 0.000 0.757 11 E HN 0.624 nan 8.360 nan 0.000 0.508 12 A N 0.157 123.018 122.820 0.069 0.000 1.901 12 A HA -0.078 4.234 4.320 -0.012 0.000 0.210 12 A C 1.708 179.333 177.584 0.069 0.000 1.208 12 A CA 0.510 52.554 52.037 0.012 0.000 0.644 12 A CB -0.828 18.210 19.000 0.063 0.000 0.863 12 A HN 0.541 nan 8.150 nan 0.000 0.454 13 W N 1.548 122.808 121.300 -0.065 0.000 2.333 13 W HA -0.170 4.482 4.660 -0.012 0.000 0.316 13 W C 1.716 178.198 176.519 -0.062 0.000 1.215 13 W CA 2.153 59.455 57.345 -0.072 0.000 1.278 13 W CB -0.870 28.517 29.460 -0.123 0.000 1.154 13 W HN 0.095 nan 8.180 nan 0.000 0.486 14 V N 1.502 121.362 119.914 -0.090 0.000 2.867 14 V HA -0.265 3.847 4.120 -0.012 0.000 0.260 14 V C 2.383 178.455 176.094 -0.035 0.000 1.099 14 V CA 2.241 64.441 62.300 -0.168 0.000 1.122 14 V CB -1.033 30.727 31.823 -0.105 0.000 0.708 14 V HN 0.219 nan 8.190 nan 0.000 0.490 15 K N 0.844 121.120 120.400 -0.207 0.000 2.128 15 K HA -0.123 4.190 4.320 -0.012 0.000 0.202 15 K C 2.254 178.654 176.600 -0.333 0.000 1.050 15 K CA 0.945 56.860 56.287 -0.620 0.000 0.966 15 K CB 0.123 31.970 32.500 -1.089 0.000 0.759 15 K HN 0.580 nan 8.250 nan 0.000 0.454 16 K N 0.344 120.659 120.400 -0.141 0.000 2.001 16 K HA -0.083 4.229 4.320 -0.012 0.000 0.208 16 K C 2.076 178.682 176.600 0.010 0.000 1.048 16 K CA 1.066 57.323 56.287 -0.050 0.000 0.932 16 K CB -0.529 31.988 32.500 0.028 0.000 0.715 16 K HN -0.081 nan 8.250 nan 0.000 0.437 17 Q N 0.593 120.448 119.800 0.092 0.000 2.248 17 Q HA -0.009 4.324 4.340 -0.012 0.000 0.208 17 Q C 0.727 176.743 176.000 0.027 0.000 0.984 17 Q CA 1.005 56.863 55.803 0.092 0.000 0.875 17 Q CB -0.197 28.612 28.738 0.119 0.000 0.910 17 Q HN 0.397 nan 8.270 nan 0.000 0.433 27 W N 1.701 123.026 121.300 0.042 0.000 2.418 27 W HA -0.089 4.563 4.660 -0.012 0.000 0.292 27 W C 1.191 177.656 176.519 -0.089 0.000 1.213 27 W CA 0.973 58.266 57.345 -0.086 0.000 1.283 27 W CB -0.876 28.453 29.460 -0.218 0.000 1.119 27 W HN 0.099 nan 8.180 nan 0.000 0.542 28 Y N 1.100 121.245 120.300 -0.260 0.000 2.151 28 Y HA -0.344 4.199 4.550 -0.011 0.000 0.284 28 Y C 2.794 178.488 175.900 -0.344 0.000 1.166 28 Y CA 2.658 60.537 58.100 -0.369 0.000 1.163 28 Y CB -1.604 36.833 38.460 -0.040 0.000 0.974 28 Y HN 0.152 nan 8.280 nan 0.000 0.511 29 H N -0.273 118.739 119.070 -0.098 0.000 2.319 29 H HA -0.181 4.368 4.556 -0.013 0.000 0.299 29 H C 1.899 177.104 175.328 -0.205 0.000 1.092 29 H CA 2.230 58.216 56.048 -0.103 0.000 1.302 29 H CB -0.374 29.366 29.762 -0.037 0.000 1.373 29 H HN 0.204 nan 8.280 nan 0.000 0.497 30 I N 0.436 120.841 120.570 -0.276 0.000 2.286 30 I HA -0.202 3.961 4.170 -0.012 0.000 0.248 30 I C 2.794 178.540 176.117 -0.618 0.000 1.115 30 I CA 1.372 62.438 61.300 -0.389 0.000 1.392 30 I CB -0.595 37.193 38.000 -0.354 0.000 1.065 30 I HN 0.281 nan 8.210 nan 0.000 0.418 31 R N 1.185 121.126 120.500 -0.932 0.000 2.064 31 R HA -0.179 4.153 4.340 -0.012 0.000 0.228 31 R C 2.587 178.636 176.300 -0.420 0.000 1.144 31 R CA 1.766 57.375 56.100 -0.818 0.000 0.932 31 R CB -0.230 29.517 30.300 -0.921 0.000 0.833 31 R HN 0.363 nan 8.270 nan 0.000 0.429 32 R N 0.022 120.322 120.500 -0.332 0.000 2.096 32 R HA -0.079 4.253 4.340 -0.012 0.000 0.235 32 R C 2.192 178.340 176.300 -0.253 0.000 1.127 32 R CA 1.538 57.504 56.100 -0.223 0.000 0.968 32 R CB -1.177 29.032 30.300 -0.152 0.000 0.861 32 R HN 0.199 nan 8.270 nan 0.000 0.440 33 V N 1.561 121.257 119.914 -0.363 0.000 2.490 33 V HA -0.219 3.894 4.120 -0.012 0.000 0.250 33 V C 1.723 177.668 176.094 -0.249 0.000 1.061 33 V CA 2.532 64.626 62.300 -0.345 0.000 1.064 33 V CB -0.342 31.188 31.823 -0.488 0.000 0.670 33 V HN 0.548 nan 8.190 nan 0.000 0.461 34 T N 0.813 115.215 114.554 -0.253 0.000 2.732 34 T HA 0.054 4.397 4.350 -0.012 0.000 0.261 34 T C 1.090 175.704 174.700 -0.142 0.000 1.040 34 T CA 0.624 62.606 62.100 -0.196 0.000 1.145 34 T CB -0.186 68.551 68.868 -0.218 0.000 0.866 34 T HN 0.182 nan 8.240 nan 0.000 0.427 38 K N 0.881 121.253 120.400 -0.047 0.000 1.963 38 K HA 0.017 4.330 4.320 -0.012 0.000 0.216 38 K C 2.159 178.750 176.600 -0.014 0.000 1.045 38 K CA 1.720 57.995 56.287 -0.020 0.000 0.954 38 K CB -0.408 32.083 32.500 -0.016 0.000 0.732 38 K HN 0.528 nan 8.250 nan 0.000 0.442 39 A N 1.787 124.595 122.820 -0.020 0.000 1.881 39 A HA -0.235 4.078 4.320 -0.012 0.000 0.219 39 A C 2.213 179.788 177.584 -0.014 0.000 1.215 39 A CA 2.368 54.395 52.037 -0.016 0.000 0.648 39 A CB -1.046 17.941 19.000 -0.021 0.000 0.832 39 A HN 0.495 nan 8.150 nan 0.000 0.455 40 I N -0.359 120.197 120.570 -0.023 0.000 2.335 40 I HA -0.213 3.950 4.170 -0.012 0.000 0.251 40 I C 2.626 178.736 176.117 -0.012 0.000 1.129 40 I CA 0.943 62.231 61.300 -0.020 0.000 1.402 40 I CB -0.829 37.153 38.000 -0.030 0.000 1.069 40 I HN 0.425 nan 8.210 nan 0.000 0.424 41 G N 1.758 110.552 108.800 -0.010 0.000 2.480 41 G HA2 -0.253 3.699 3.960 -0.012 0.000 0.216 41 G HA3 -0.253 3.699 3.960 -0.012 0.000 0.216 41 G C 1.430 176.338 174.900 0.013 0.000 1.200 41 G CA 0.939 46.041 45.100 0.003 0.000 0.782 41 G HN 0.623 nan 8.290 nan 0.000 0.554 42 E N -0.124 120.084 120.200 0.014 0.000 2.427 42 E HA -0.022 4.321 4.350 -0.012 0.000 0.196 42 E C 2.183 178.789 176.600 0.011 0.000 1.028 42 E CA 0.693 57.103 56.400 0.017 0.000 0.864 42 E CB -0.070 29.640 29.700 0.018 0.000 0.813 42 E HN 0.399 nan 8.360 nan 0.000 0.514 43 Q N 1.047 120.850 119.800 0.006 0.000 2.187 43 Q HA -0.061 4.272 4.340 -0.012 0.000 0.199 43 Q C 1.310 177.314 176.000 0.005 0.000 0.957 43 Q CA 1.007 56.812 55.803 0.003 0.000 0.857 43 Q CB 0.347 29.084 28.738 -0.001 0.000 0.929 43 Q HN 0.196 nan 8.270 nan 0.000 0.453 44 E N -0.040 120.165 120.200 0.007 0.000 2.444 44 E HA 0.029 4.372 4.350 -0.012 0.000 0.191 44 E C -0.368 176.241 176.600 0.015 0.000 1.041 44 E CA -0.093 56.313 56.400 0.009 0.000 0.883 44 E CB 0.457 30.162 29.700 0.009 0.000 1.024 44 E HN 0.040 nan 8.360 nan 0.000 0.470 45 K N 0.043 120.453 120.400 0.017 0.000 3.177 45 K HA -0.174 4.139 4.320 -0.012 0.000 0.266 45 K C 0.073 176.690 176.600 0.029 0.000 0.937 45 K CA 0.609 56.909 56.287 0.021 0.000 0.702 45 K CB -2.171 30.339 32.500 0.017 0.000 1.365 45 K HN 0.221 nan 8.250 nan 0.000 0.466 46 V N -3.728 116.207 119.914 0.035 0.000 3.302 46 V HA 0.466 4.579 4.120 -0.012 0.000 0.316 46 V C 0.644 176.779 176.094 0.068 0.000 1.111 46 V CA -1.007 61.322 62.300 0.050 0.000 1.029 46 V CB 1.640 33.492 31.823 0.049 0.000 1.170 46 V HN 0.164 nan 8.190 nan 0.000 0.452 47 D N 0.705 121.162 120.400 0.095 0.000 2.422 47 D HA 0.071 4.703 4.640 -0.012 0.000 0.263 47 D C 1.262 177.642 176.300 0.133 0.000 1.334 47 D CA 0.319 54.398 54.000 0.131 0.000 1.105 47 D CB 0.745 41.650 40.800 0.176 0.000 1.107 47 D HN 0.506 nan 8.370 nan 0.000 0.522 48 V N 4.442 124.428 119.914 0.120 0.000 2.982 48 V HA -0.208 3.905 4.120 -0.012 0.000 0.265 48 V C 1.954 178.161 176.094 0.189 0.000 1.122 48 V CA 1.043 63.411 62.300 0.113 0.000 1.143 48 V CB -1.085 30.789 31.823 0.086 0.000 0.726 48 V HN 0.510 nan 8.190 nan 0.000 0.507 49 F N 0.486 120.461 119.950 0.042 0.000 2.059 49 F HA -0.112 4.407 4.527 -0.012 0.000 0.289 49 F C 2.488 178.319 175.800 0.051 0.000 1.128 49 F CA 1.588 59.620 58.000 0.052 0.000 1.181 49 F CB -0.049 38.993 39.000 0.070 0.000 1.012 49 F HN -0.046 nan 8.300 nan 0.000 0.473 50 V N 0.412 120.271 119.914 -0.092 0.000 2.324 50 V HA -0.265 3.847 4.120 -0.012 0.000 0.250 50 V C 2.184 178.170 176.094 -0.181 0.000 1.060 50 V CA 2.158 64.305 62.300 -0.255 0.000 1.042 50 V CB -0.663 31.091 31.823 -0.116 0.000 0.650 50 V HN 0.436 nan 8.190 nan 0.000 0.450 51 V N 0.071 119.938 119.914 -0.078 0.000 2.332 51 V HA -0.298 3.815 4.120 -0.012 0.000 0.248 51 V C 2.566 178.606 176.094 -0.089 0.000 1.055 51 V CA 2.772 65.027 62.300 -0.076 0.000 1.038 51 V CB -0.498 31.307 31.823 -0.031 0.000 0.651 51 V HN 0.734 nan 8.190 nan 0.000 0.450 52 Q N -0.699 119.067 119.800 -0.055 0.000 2.050 52 Q HA -0.155 4.178 4.340 -0.012 0.000 0.202 52 Q C 2.308 178.225 176.000 -0.139 0.000 0.980 52 Q CA 1.937 57.705 55.803 -0.059 0.000 0.840 52 Q CB -0.221 28.545 28.738 0.046 0.000 0.898 52 Q HN 0.550 nan 8.270 nan 0.000 0.424 53 I N 0.795 121.256 120.570 -0.181 0.000 2.179 53 I HA -0.245 3.918 4.170 -0.012 0.000 0.242 53 I C 2.443 178.443 176.117 -0.194 0.000 1.088 53 I CA 1.261 62.428 61.300 -0.221 0.000 1.357 53 I CB -1.511 36.344 38.000 -0.242 0.000 1.051 53 I HN 0.089 nan 8.210 nan 0.000 0.409 54 A N 1.154 123.898 122.820 -0.126 0.000 1.859 54 A HA -0.234 4.078 4.320 -0.012 0.000 0.217 54 A C 2.624 180.170 177.584 -0.065 0.000 1.198 54 A CA 2.653 54.655 52.037 -0.059 0.000 0.629 54 A CB -1.107 17.833 19.000 -0.100 0.000 0.830 54 A HN 0.428 nan 8.150 nan 0.000 0.446 55 A N -0.444 122.306 122.820 -0.117 0.000 1.903 55 A HA -0.202 4.110 4.320 -0.012 0.000 0.219 55 A C 2.224 179.729 177.584 -0.132 0.000 1.191 55 A CA 1.878 53.847 52.037 -0.114 0.000 0.638 55 A CB -0.805 18.103 19.000 -0.154 0.000 0.823 55 A HN 0.525 nan 8.150 nan 0.000 0.451 56 L N -2.382 118.648 121.223 -0.321 0.000 2.042 56 L HA -0.182 4.151 4.340 -0.012 0.000 0.210 56 L C 2.094 178.643 176.870 -0.534 0.000 1.076 56 L CA 1.398 55.918 54.840 -0.534 0.000 0.749 56 L CB -0.364 41.155 42.059 -0.901 0.000 0.893 56 L HN 0.467 nan 8.230 nan 0.000 0.432 57 F N -2.077 117.795 119.950 -0.130 0.000 2.721 57 F HA 0.039 4.559 4.527 -0.012 0.000 0.301 57 F C 2.263 177.989 175.800 -0.124 0.000 1.096 57 F CA 0.104 57.996 58.000 -0.179 0.000 1.308 57 F CB -0.997 37.881 39.000 -0.203 0.000 1.086 57 F HN 0.153 nan 8.300 nan 0.000 0.587 58 H N 0.354 119.430 119.070 0.010 0.000 2.325 58 H HA -0.207 4.341 4.556 -0.012 0.000 0.293 58 H C 1.472 176.803 175.328 0.005 0.000 1.106 58 H CA 2.544 58.590 56.048 -0.004 0.000 1.247 58 H CB -0.445 29.295 29.762 -0.037 0.000 1.359 58 H HN 0.144 nan 8.280 nan 0.000 0.488 59 D N 1.116 121.064 120.400 -0.753 0.000 2.107 59 D HA -0.035 4.597 4.640 -0.012 0.000 0.204 59 D C 0.930 177.081 176.300 -0.248 0.000 0.978 59 D CA 1.017 54.642 54.000 -0.624 0.000 0.852 59 D CB -0.473 40.030 40.800 -0.495 0.000 1.008 59 D HN 0.541 nan 8.370 nan 0.000 0.458 60 L N 0.155 121.281 121.223 -0.162 0.000 2.838 60 L HA 0.028 4.360 4.340 -0.012 0.000 0.287 60 L C 0.425 177.239 176.870 -0.094 0.000 1.124 60 L CA 0.268 55.042 54.840 -0.110 0.000 1.091 60 L CB -0.026 41.964 42.059 -0.114 0.000 1.448 60 L HN -0.006 nan 8.230 nan 0.000 0.455 61 I N 0.544 121.065 120.570 -0.082 0.000 5.409 61 I HA 0.140 4.302 4.170 -0.012 0.000 0.367 61 I C 0.009 176.099 176.117 -0.045 0.000 1.127 61 I CA 0.184 61.448 61.300 -0.059 0.000 1.619 61 I CB 0.121 38.092 38.000 -0.048 0.000 2.019 61 I HN 0.683 nan 8.210 nan 0.000 0.684 71 T N 0.236 114.794 114.554 0.006 0.000 2.751 71 T HA -0.214 4.128 4.350 -0.012 0.000 0.268 71 T C 1.849 176.556 174.700 0.012 0.000 1.045 71 T CA 3.899 66.006 62.100 0.013 0.000 1.142 71 T CB -0.772 68.105 68.868 0.016 0.000 0.851 71 T HN 0.568 nan 8.240 nan 0.000 0.474 72 A N 1.549 124.369 122.820 0.001 0.000 1.865 72 A HA -0.098 4.215 4.320 -0.012 0.000 0.217 72 A C 2.365 179.927 177.584 -0.036 0.000 1.191 72 A CA 2.153 54.182 52.037 -0.014 0.000 0.623 72 A CB -0.806 18.179 19.000 -0.026 0.000 0.826 72 A HN 0.608 nan 8.150 nan 0.000 0.444 73 K N -0.658 119.722 120.400 -0.034 0.000 2.026 73 K HA -0.259 4.054 4.320 -0.012 0.000 0.208 73 K C 2.283 178.865 176.600 -0.029 0.000 1.048 73 K CA 2.034 58.293 56.287 -0.046 0.000 0.929 73 K CB -0.262 32.223 32.500 -0.024 0.000 0.713 73 K HN 0.442 nan 8.250 nan 0.000 0.439 74 Q N 1.438 121.238 119.800 -0.000 0.000 2.077 74 Q HA -0.258 4.074 4.340 -0.012 0.000 0.206 74 Q C 2.140 178.168 176.000 0.046 0.000 0.989 74 Q CA 2.347 58.163 55.803 0.022 0.000 0.853 74 Q CB -0.383 28.369 28.738 0.024 0.000 0.907 74 Q HN 0.452 nan 8.270 nan 0.000 0.418 75 Q N -0.548 119.285 119.800 0.056 0.000 2.224 75 Q HA -0.248 4.085 4.340 -0.012 0.000 0.213 75 Q C 1.781 177.898 176.000 0.195 0.000 0.998 75 Q CA 2.113 57.992 55.803 0.127 0.000 0.895 75 Q CB -0.200 28.627 28.738 0.149 0.000 0.926 75 Q HN 0.579 nan 8.270 nan 0.000 0.417 76 L N -0.300 120.953 121.223 0.050 0.000 2.084 76 L HA -0.085 4.248 4.340 -0.012 0.000 0.202 76 L C 2.581 179.518 176.870 0.112 0.000 1.074 76 L CA 0.172 54.995 54.840 -0.028 0.000 0.757 76 L CB -0.545 41.241 42.059 -0.456 0.000 0.918 76 L HN 0.271 nan 8.230 nan 0.000 0.444 77 I N 0.889 121.488 120.570 0.049 0.000 2.381 77 I HA -0.331 3.832 4.170 -0.012 0.000 0.255 77 I C 1.787 177.967 176.117 0.104 0.000 1.140 77 I CA 1.795 63.139 61.300 0.072 0.000 1.404 77 I CB -0.511 37.514 38.000 0.041 0.000 1.075 77 I HN 0.348 nan 8.210 nan 0.000 0.433 78 D N -0.666 119.808 120.400 0.123 0.000 2.154 78 D HA -0.129 4.504 4.640 -0.012 0.000 0.211 78 D C 0.815 177.203 176.300 0.146 0.000 0.977 78 D CA 0.328 54.392 54.000 0.107 0.000 0.869 78 D CB -0.582 40.272 40.800 0.090 0.000 1.022 78 D HN 0.370 nan 8.370 nan 0.000 0.461 82 A N 0.799 123.523 122.820 -0.160 0.000 2.235 82 A HA 0.376 4.689 4.320 -0.012 0.000 0.208 82 A C 1.726 179.125 177.584 -0.309 0.000 1.172 82 A CA 1.142 53.048 52.037 -0.218 0.000 0.786 82 A CB -0.208 18.643 19.000 -0.248 0.000 0.804 82 A HN 0.207 nan 8.150 nan 0.000 0.479 83 A N -2.177 120.446 122.820 -0.329 0.000 2.343 83 A HA 0.471 4.783 4.320 -0.012 0.000 0.223 83 A C 1.619 179.136 177.584 -0.112 0.000 1.214 83 A CA 0.983 52.834 52.037 -0.309 0.000 0.900 83 A CB -0.324 18.403 19.000 -0.456 0.000 0.942 83 A HN 1.690 nan 8.150 nan 0.000 0.507 84 G N -0.847 107.910 108.800 -0.071 0.000 2.157 84 G HA2 -0.202 3.750 3.960 -0.012 0.000 0.248 84 G HA3 -0.202 3.750 3.960 -0.012 0.000 0.248 84 G C 0.213 175.137 174.900 0.040 0.000 0.979 84 G CA 0.076 45.166 45.100 -0.017 0.000 0.650 84 G HN 0.828 nan 8.290 nan 0.000 0.529 85 V N 3.491 123.453 119.914 0.080 0.000 2.458 85 V HA 0.243 4.356 4.120 -0.012 0.000 0.287 85 V C -0.656 175.508 176.094 0.116 0.000 1.009 85 V CA -0.522 61.877 62.300 0.166 0.000 1.091 85 V CB 0.494 32.444 31.823 0.212 0.000 0.960 85 V HN 0.363 nan 8.190 nan 0.000 0.476 86 P HA 0.004 nan 4.420 nan 0.000 0.265 86 P C 1.110 178.460 177.300 0.083 0.000 1.187 86 P CA 0.387 63.537 63.100 0.084 0.000 0.766 86 P CB 0.709 32.459 31.700 0.083 0.000 0.820 87 S N 2.943 118.679 115.700 0.060 0.000 2.381 87 S HA -0.331 4.132 4.470 -0.012 0.000 0.230 87 S C 1.726 176.365 174.600 0.066 0.000 1.052 87 S CA 1.637 59.871 58.200 0.056 0.000 1.068 87 S CB -1.104 62.120 63.200 0.040 0.000 0.918 87 S HN 0.554 nan 8.310 nan 0.000 0.448 88 Q N 1.140 120.978 119.800 0.063 0.000 2.030 88 Q HA -0.106 4.226 4.340 -0.012 0.000 0.204 88 Q C 2.543 178.607 176.000 0.107 0.000 0.986 88 Q CA 1.595 57.436 55.803 0.063 0.000 0.843 88 Q CB -0.278 28.482 28.738 0.038 0.000 0.904 88 Q HN 0.635 nan 8.270 nan 0.000 0.420 89 K N 0.744 121.220 120.400 0.127 0.000 1.991 89 K HA -0.140 4.172 4.320 -0.012 0.000 0.212 89 K C 2.164 178.851 176.600 0.146 0.000 1.049 89 K CA 1.217 57.609 56.287 0.176 0.000 0.932 89 K CB -0.367 32.255 32.500 0.203 0.000 0.717 89 K HN 0.204 nan 8.250 nan 0.000 0.441 90 I N 1.544 122.184 120.570 0.117 0.000 2.248 90 I HA -0.312 3.851 4.170 -0.012 0.000 0.248 90 I C 1.217 177.383 176.117 0.082 0.000 1.107 90 I CA 1.723 63.079 61.300 0.092 0.000 1.373 90 I CB -0.038 38.018 38.000 0.093 0.000 1.055 90 I HN 0.222 nan 8.210 nan 0.000 0.418 91 D N -0.941 119.515 120.400 0.094 0.000 2.363 91 D HA -0.169 4.463 4.640 -0.012 0.000 0.220 91 D C 1.476 177.853 176.300 0.127 0.000 0.994 91 D CA 0.811 54.864 54.000 0.087 0.000 0.890 91 D CB 0.075 40.919 40.800 0.073 0.000 0.906 91 D HN 0.554 nan 8.370 nan 0.000 0.530 92 H N -0.057 119.026 119.070 0.022 0.000 2.604 92 H HA 0.135 4.683 4.556 -0.012 0.000 0.273 92 H C 0.568 175.900 175.328 0.007 0.000 0.971 92 H CA 0.524 56.581 56.048 0.016 0.000 1.249 92 H CB 0.151 29.925 29.762 0.019 0.000 1.449 92 H HN -0.205 nan 8.280 nan 0.000 0.512 96 I N 1.236 121.769 120.570 -0.061 0.000 3.035 96 I HA 0.011 4.174 4.170 -0.012 0.000 0.271 96 I C 1.583 177.687 176.117 -0.022 0.000 1.190 96 I CA 0.307 61.577 61.300 -0.051 0.000 1.472 96 I CB -0.339 37.596 38.000 -0.109 0.000 1.116 96 I HN -0.045 nan 8.210 nan 0.000 0.443 97 I N 3.236 123.798 120.570 -0.013 0.000 2.087 97 I HA -0.357 3.806 4.170 -0.012 0.000 0.240 97 I C 2.340 178.478 176.117 0.034 0.000 1.054 97 I CA 2.371 63.687 61.300 0.026 0.000 1.311 97 I CB -1.765 36.254 38.000 0.032 0.000 1.024 97 I HN 0.463 nan 8.210 nan 0.000 0.402 98 N N 1.075 119.787 118.700 0.020 0.000 2.062 98 N HA -0.157 4.576 4.740 -0.012 0.000 0.191 98 N C 1.091 176.614 175.510 0.021 0.000 1.042 98 N CA 1.455 54.517 53.050 0.020 0.000 0.845 98 N CB -1.579 36.916 38.487 0.013 0.000 1.024 98 N HN 0.419 nan 8.380 nan 0.000 0.424 99 T N -1.601 112.962 114.554 0.016 0.000 4.622 99 T HA 0.355 4.697 4.350 -0.012 0.000 0.223 99 T C -0.061 174.646 174.700 0.011 0.000 0.939 99 T CA -0.287 61.822 62.100 0.014 0.000 1.070 99 T CB -1.166 67.710 68.868 0.014 0.000 1.391 99 T HN 0.202 nan 8.240 nan 0.000 1.063 112 T N -0.790 113.800 114.554 0.060 0.000 2.868 112 T HA 0.442 4.785 4.350 -0.012 0.000 0.306 112 T C 0.467 175.206 174.700 0.065 0.000 1.224 112 T CA -0.501 61.650 62.100 0.084 0.000 1.012 112 T CB 2.078 71.064 68.868 0.195 0.000 1.221 112 T HN 0.351 nan 8.240 nan 0.000 0.499 113 R N 0.511 121.048 120.500 0.061 0.000 2.073 113 R HA -0.086 4.247 4.340 -0.012 0.000 0.234 113 R C 1.820 178.148 176.300 0.046 0.000 1.134 113 R CA 1.565 57.691 56.100 0.043 0.000 0.952 113 R CB -0.107 30.215 30.300 0.037 0.000 0.850 113 R HN 0.611 nan 8.270 nan 0.000 0.433 114 E N 0.602 120.851 120.200 0.082 0.000 2.160 114 E HA -0.096 4.246 4.350 -0.012 0.000 0.195 114 E C 0.640 177.238 176.600 -0.003 0.000 0.991 114 E CA 1.079 57.512 56.400 0.055 0.000 0.810 114 E CB -0.105 29.664 29.700 0.115 0.000 0.742 114 E HN 0.346 nan 8.360 nan 0.000 0.466 118 V N 0.646 120.510 119.914 -0.083 0.000 2.490 118 V HA -0.231 3.882 4.120 -0.012 0.000 0.250 118 V C 2.463 178.465 176.094 -0.154 0.000 1.061 118 V CA 2.349 64.572 62.300 -0.129 0.000 1.064 118 V CB -0.532 31.213 31.823 -0.131 0.000 0.670 118 V HN 0.488 nan 8.190 nan 0.000 0.461 119 Q N 0.090 119.825 119.800 -0.109 0.000 2.061 119 Q HA -0.227 4.105 4.340 -0.012 0.000 0.204 119 Q C 2.129 178.073 176.000 -0.095 0.000 0.984 119 Q CA 2.031 57.775 55.803 -0.099 0.000 0.846 119 Q CB -0.377 28.326 28.738 -0.058 0.000 0.902 119 Q HN 0.650 nan 8.270 nan 0.000 0.421 120 D N 0.109 120.464 120.400 -0.075 0.000 2.084 120 D HA -0.109 4.524 4.640 -0.012 0.000 0.194 120 D C 1.761 178.013 176.300 -0.079 0.000 0.990 120 D CA 1.428 55.391 54.000 -0.062 0.000 0.826 120 D CB -0.366 40.407 40.800 -0.046 0.000 0.971 120 D HN 0.245 nan 8.370 nan 0.000 0.453 121 A N 0.906 123.665 122.820 -0.101 0.000 1.927 121 A HA -0.283 4.030 4.320 -0.012 0.000 0.220 121 A C 1.991 179.483 177.584 -0.154 0.000 1.185 121 A CA 2.435 54.398 52.037 -0.124 0.000 0.639 121 A CB -0.793 18.121 19.000 -0.143 0.000 0.820 121 A HN 0.231 nan 8.150 nan 0.000 0.451 122 D N -0.696 119.592 120.400 -0.186 0.000 2.103 122 D HA -0.157 4.476 4.640 -0.012 0.000 0.199 122 D C 2.274 178.544 176.300 -0.051 0.000 0.978 122 D CA 1.525 55.420 54.000 -0.176 0.000 0.829 122 D CB -0.149 40.466 40.800 -0.309 0.000 0.981 122 D HN 0.617 nan 8.370 nan 0.000 0.464 123 R N 0.203 120.671 120.500 -0.054 0.000 2.193 123 R HA 0.041 4.373 4.340 -0.012 0.000 0.213 123 R C 2.203 178.492 176.300 -0.019 0.000 1.055 123 R CA 0.470 56.557 56.100 -0.021 0.000 0.995 123 R CB -0.670 29.614 30.300 -0.027 0.000 0.893 123 R HN 0.250 nan 8.270 nan 0.000 0.459 124 L N 1.368 122.570 121.223 -0.035 0.000 2.465 124 L HA -0.065 4.268 4.340 -0.012 0.000 0.224 124 L C 1.085 177.944 176.870 -0.018 0.000 1.145 124 L CA 1.055 55.880 54.840 -0.025 0.000 0.834 124 L CB -0.050 41.986 42.059 -0.038 0.000 0.944 124 L HN 0.189 nan 8.230 nan 0.000 0.451 125 D N -1.037 119.351 120.400 -0.019 0.000 2.340 125 D HA 0.013 4.646 4.640 -0.012 0.000 0.220 125 D C 1.827 178.140 176.300 0.021 0.000 1.039 125 D CA 0.717 54.715 54.000 -0.004 0.000 0.866 125 D CB 0.446 41.235 40.800 -0.019 0.000 0.913 125 D HN 0.277 nan 8.370 nan 0.000 0.523 126 A N -0.418 122.408 122.820 0.010 0.000 2.178 126 A HA 0.248 4.561 4.320 -0.012 0.000 0.211 126 A C 0.731 178.307 177.584 -0.012 0.000 1.157 126 A CA 0.157 52.182 52.037 -0.019 0.000 0.780 126 A CB -0.005 18.982 19.000 -0.022 0.000 0.828 126 A HN 0.223 nan 8.150 nan 0.000 0.476 127 L N -1.957 119.281 121.223 0.025 0.000 2.331 127 L HA 0.735 5.067 4.340 -0.012 0.000 0.268 127 L C 0.867 177.792 176.870 0.092 0.000 1.015 127 L CA -0.162 54.724 54.840 0.076 0.000 0.807 127 L CB 1.095 43.207 42.059 0.088 0.000 1.293 127 L HN 0.461 nan 8.230 nan 0.000 0.451 128 G N -0.375 108.521 108.800 0.160 0.000 2.631 128 G HA2 -0.006 3.946 3.960 -0.012 0.000 0.504 128 G HA3 -0.006 3.946 3.960 -0.012 0.000 0.504 128 G C 0.387 175.435 174.900 0.246 0.000 1.306 128 G CA 0.029 45.253 45.100 0.207 0.000 0.897 128 G HN 0.922 nan 8.290 nan 0.000 0.520 129 A N -0.319 122.685 122.820 0.306 0.000 1.883 129 A HA 0.025 4.338 4.320 -0.012 0.000 0.217 129 A C 2.644 180.303 177.584 0.126 0.000 1.186 129 A CA 3.397 55.631 52.037 0.328 0.000 0.624 129 A CB -0.811 18.348 19.000 0.264 0.000 0.822 129 A HN 1.792 nan 8.150 nan 0.000 0.444 130 I N -2.121 118.493 120.570 0.073 0.000 2.226 130 I HA -0.083 4.079 4.170 -0.012 0.000 0.245 130 I C 2.306 178.415 176.117 -0.013 0.000 1.100 130 I CA 1.646 62.959 61.300 0.022 0.000 1.374 130 I CB -1.210 36.797 38.000 0.010 0.000 1.057 130 I HN 0.170 nan 8.210 nan 0.000 0.413 131 G N 2.078 110.877 108.800 -0.002 0.000 2.418 131 G HA2 -0.141 3.812 3.960 -0.012 0.000 0.217 131 G HA3 -0.141 3.812 3.960 -0.012 0.000 0.217 131 G C 1.702 176.535 174.900 -0.111 0.000 1.158 131 G CA 1.164 46.229 45.100 -0.059 0.000 0.771 131 G HN 0.492 nan 8.290 nan 0.000 0.545 132 I N 1.394 121.951 120.570 -0.021 0.000 2.179 132 I HA -0.189 3.974 4.170 -0.012 0.000 0.242 132 I C 3.312 179.406 176.117 -0.039 0.000 1.088 132 I CA 1.065 62.344 61.300 -0.035 0.000 1.357 132 I CB -0.354 37.513 38.000 -0.223 0.000 1.051 132 I HN 0.245 nan 8.210 nan 0.000 0.409 133 A N 0.777 123.596 122.820 -0.001 0.000 1.858 133 A HA -0.237 4.075 4.320 -0.012 0.000 0.216 133 A C 2.434 180.010 177.584 -0.014 0.000 1.190 133 A CA 1.750 53.817 52.037 0.050 0.000 0.617 133 A CB -0.705 18.317 19.000 0.035 0.000 0.827 133 A HN 0.287 nan 8.150 nan 0.000 0.443 134 R N -1.001 119.432 120.500 -0.113 0.000 2.159 134 R HA -0.109 4.224 4.340 -0.012 0.000 0.237 134 R C 2.136 178.213 176.300 -0.371 0.000 1.131 134 R CA 1.862 57.828 56.100 -0.224 0.000 0.982 134 R CB -0.393 29.732 30.300 -0.292 0.000 0.868 134 R HN 0.612 nan 8.270 nan 0.000 0.453 135 T N -0.053 114.233 114.554 -0.447 0.000 2.668 135 T HA -0.083 4.260 4.350 -0.012 0.000 0.258 135 T C 1.269 175.707 174.700 -0.438 0.000 1.051 135 T CA 1.274 62.966 62.100 -0.681 0.000 1.155 135 T CB -0.322 67.865 68.868 -1.136 0.000 0.864 135 T HN 0.104 nan 8.240 nan 0.000 0.413 136 F N 1.799 121.593 119.950 -0.259 0.000 2.307 136 F HA 0.015 4.536 4.527 -0.010 0.000 0.301 136 F C 2.461 178.237 175.800 -0.041 0.000 1.076 136 F CA 0.425 58.353 58.000 -0.120 0.000 1.383 136 F CB -0.824 38.144 39.000 -0.054 0.000 1.055 136 F HN 0.154 nan 8.300 nan 0.000 0.526 137 A N -0.827 122.079 122.820 0.142 0.000 1.840 137 A HA -0.175 4.138 4.320 -0.012 0.000 0.214 137 A C 1.956 179.655 177.584 0.192 0.000 1.198 137 A CA 1.157 53.282 52.037 0.148 0.000 0.608 137 A CB -1.287 17.790 19.000 0.128 0.000 0.839 137 A HN 0.304 nan 8.150 nan 0.000 0.443 138 Y N 1.387 121.643 120.300 -0.073 0.000 2.256 138 Y HA -0.165 4.377 4.550 -0.013 0.000 0.288 138 Y C 3.039 178.903 175.900 -0.059 0.000 1.155 138 Y CA 0.923 58.972 58.100 -0.084 0.000 1.203 138 Y CB -0.756 37.624 38.460 -0.133 0.000 0.980 138 Y HN 0.299 nan 8.280 nan 0.000 0.530 139 S N -0.628 115.135 115.700 0.105 0.000 2.368 139 S HA -0.172 4.290 4.470 -0.012 0.000 0.225 139 S C 2.424 177.074 174.600 0.084 0.000 1.030 139 S CA 1.221 59.465 58.200 0.072 0.000 0.999 139 S CB -0.938 62.300 63.200 0.063 0.000 0.844 139 S HN 0.619 nan 8.310 nan 0.000 0.459 140 G N 1.474 110.334 108.800 0.101 0.000 2.432 140 G HA2 -0.247 3.705 3.960 -0.012 0.000 0.219 140 G HA3 -0.247 3.705 3.960 -0.012 0.000 0.219 140 G C 1.314 176.236 174.900 0.038 0.000 1.135 140 G CA 1.034 46.182 45.100 0.080 0.000 0.767 140 G HN 0.534 nan 8.290 nan 0.000 0.550 141 N N 0.363 119.073 118.700 0.016 0.000 2.216 141 N HA -0.022 4.711 4.740 -0.012 0.000 0.183 141 N C 2.049 177.524 175.510 -0.057 0.000 1.017 141 N CA 0.969 53.994 53.050 -0.041 0.000 0.861 141 N CB -0.156 38.264 38.487 -0.111 0.000 0.986 141 N HN 0.229 nan 8.380 nan 0.000 0.428 142 K N -0.802 119.573 120.400 -0.041 0.000 2.365 142 K HA 0.087 4.400 4.320 -0.012 0.000 0.199 142 K C 0.598 177.192 176.600 -0.010 0.000 1.045 142 K CA 0.695 56.959 56.287 -0.040 0.000 0.962 142 K CB -0.038 32.464 32.500 0.003 0.000 0.759 142 K HN 0.336 nan 8.250 nan 0.000 0.469 143 G N 2.770 111.576 108.800 0.010 0.000 2.182 143 G HA2 -0.284 3.669 3.960 -0.012 0.000 0.248 143 G HA3 -0.284 3.669 3.960 -0.012 0.000 0.248 143 G C -0.264 174.655 174.900 0.032 0.000 1.042 143 G CA 0.562 45.674 45.100 0.019 0.000 0.775 143 G HN 0.505 nan 8.290 nan 0.000 0.501 144 Q N -0.322 119.507 119.800 0.050 0.000 2.297 144 Q HA 0.809 5.141 4.340 -0.012 0.000 0.269 144 Q C -2.508 173.543 176.000 0.085 0.000 1.051 144 Q CA -2.288 53.549 55.803 0.057 0.000 0.869 144 Q CB 2.333 31.106 28.738 0.058 0.000 1.346 144 Q HN 0.214 nan 8.270 nan 0.000 0.457 145 P HA 0.083 nan 4.420 nan 0.000 0.271 145 P C 0.096 177.504 177.300 0.179 0.000 1.216 145 P CA -0.222 62.957 63.100 0.131 0.000 0.776 145 P CB 0.844 32.604 31.700 0.099 0.000 0.881 146 I N 1.824 122.556 120.570 0.269 0.000 2.394 146 I HA -0.066 4.097 4.170 -0.012 0.000 0.251 146 I C 1.146 177.511 176.117 0.413 0.000 1.136 146 I CA 1.381 62.913 61.300 0.387 0.000 1.425 146 I CB -0.883 37.393 38.000 0.460 0.000 1.079 146 I HN 0.470 nan 8.210 nan 0.000 0.425 147 Y N -0.880 119.509 120.300 0.149 0.000 2.565 147 Y HA 0.409 4.951 4.550 -0.012 0.000 0.330 147 Y C -1.831 173.990 175.900 -0.131 0.000 1.150 147 Y CA -1.267 56.815 58.100 -0.030 0.000 1.055 147 Y CB 1.492 39.903 38.460 -0.081 0.000 1.337 147 Y HN -0.138 nan 8.280 nan 0.000 0.457 148 D N 6.880 126.701 120.400 -0.966 0.000 2.478 148 D HA 0.242 4.874 4.640 -0.012 0.000 0.240 148 D C -2.363 173.406 176.300 -0.885 0.000 1.364 148 D CA -1.666 51.887 54.000 -0.745 0.000 0.987 148 D CB 2.737 43.369 40.800 -0.281 0.000 1.328 148 D HN 0.384 nan 8.370 nan 0.000 0.584 149 P HA -0.048 nan 4.420 nan 0.000 0.223 149 P C 0.847 178.041 177.300 -0.176 0.000 1.151 149 P CA 0.689 63.533 63.100 -0.426 0.000 0.787 149 P CB 0.751 32.337 31.700 -0.190 0.000 0.788 150 E N -0.974 119.137 120.200 -0.149 0.000 2.371 150 E HA 0.033 4.376 4.350 -0.012 0.000 0.194 150 E C 0.721 177.277 176.600 -0.073 0.000 1.012 150 E CA -0.116 56.241 56.400 -0.071 0.000 0.860 150 E CB 0.027 29.703 29.700 -0.040 0.000 0.811 150 E HN 0.168 nan 8.360 nan 0.000 0.502 151 L N 3.047 124.201 121.223 -0.114 0.000 2.331 151 L HA 0.205 4.537 4.340 -0.012 0.000 0.278 151 L C -2.159 174.678 176.870 -0.055 0.000 1.106 151 L CA -1.482 53.310 54.840 -0.080 0.000 0.824 151 L CB 0.563 42.565 42.059 -0.094 0.000 1.142 151 L HN -0.102 nan 8.230 nan 0.000 0.443 152 P HA 0.127 nan 4.420 nan 0.000 0.272 152 P C -0.715 176.578 177.300 -0.012 0.000 1.223 152 P CA -0.475 62.612 63.100 -0.020 0.000 0.784 152 P CB 0.974 32.664 31.700 -0.017 0.000 0.923 153 I N 2.305 122.870 120.570 -0.008 0.000 2.282 153 I HA 0.273 4.436 4.170 -0.012 0.000 0.290 153 I C 1.518 177.631 176.117 -0.007 0.000 1.090 153 I CA -0.760 60.542 61.300 0.004 0.000 1.231 153 I CB -1.090 36.901 38.000 -0.014 0.000 1.434 153 I HN 0.379 nan 8.210 nan 0.000 0.487 159 V N 3.548 123.463 119.914 0.003 0.000 2.346 159 V HA -0.015 4.098 4.120 -0.012 0.000 0.244 159 V C 2.704 178.815 176.094 0.028 0.000 1.037 159 V CA 2.179 64.488 62.300 0.015 0.000 1.029 159 V CB -0.669 31.159 31.823 0.008 0.000 0.663 159 V HN 0.776 nan 8.190 nan 0.000 0.454 160 E N 0.582 120.795 120.200 0.022 0.000 2.515 160 E HA -0.188 4.154 4.350 -0.012 0.000 0.201 160 E C 1.581 178.201 176.600 0.034 0.000 1.071 160 E CA 0.643 57.069 56.400 0.043 0.000 0.880 160 E CB -0.401 29.319 29.700 0.033 0.000 0.828 160 E HN 0.623 nan 8.360 nan 0.000 0.540 161 E N 0.557 120.759 120.200 0.003 0.000 2.002 161 E HA -0.216 4.127 4.350 -0.012 0.000 0.213 161 E C 0.761 177.339 176.600 -0.036 0.000 1.024 161 E CA 1.512 57.877 56.400 -0.059 0.000 0.876 161 E CB -0.253 29.407 29.700 -0.066 0.000 0.799 161 E HN 0.399 nan 8.360 nan 0.000 0.497 162 Y N -0.212 120.095 120.300 0.011 0.000 2.458 162 Y HA 0.186 4.728 4.550 -0.013 0.000 0.256 162 Y C 2.059 177.975 175.900 0.027 0.000 1.159 162 Y CA 0.018 58.126 58.100 0.014 0.000 1.261 162 Y CB 0.202 38.668 38.460 0.010 0.000 1.119 162 Y HN 0.095 nan 8.280 nan 0.000 0.524 163 R N -1.176 119.439 120.500 0.192 0.000 2.235 163 R HA -0.132 4.200 4.340 -0.012 0.000 0.213 163 R C 0.659 177.092 176.300 0.223 0.000 1.059 163 R CA 1.792 57.985 56.100 0.155 0.000 0.997 163 R CB 0.150 30.513 30.300 0.105 0.000 0.884 163 R HN 0.441 nan 8.270 nan 0.000 0.462 164 H N -3.274 115.836 119.070 0.066 0.000 2.122 164 H HA 0.128 4.677 4.556 -0.012 0.000 0.141 164 H C 0.062 175.417 175.328 0.044 0.000 0.900 164 H CA 0.478 56.554 56.048 0.047 0.000 0.616 164 H CB -0.165 29.613 29.762 0.027 0.000 0.582 164 H HN 0.187 nan 8.280 nan 0.000 0.369 165 G N 3.891 112.766 108.800 0.124 0.000 2.279 165 G HA2 -0.050 3.903 3.960 -0.012 0.000 0.285 165 G HA3 -0.050 3.903 3.960 -0.012 0.000 0.285 165 G C -0.421 174.481 174.900 0.003 0.000 0.910 165 G CA 0.122 45.248 45.100 0.045 0.000 1.477 165 G HN 0.321 nan 8.290 nan 0.000 0.385 166 K N 2.403 122.792 120.400 -0.017 0.000 2.382 166 K HA 0.183 4.495 4.320 -0.012 0.000 0.286 166 K C 0.538 177.129 176.600 -0.016 0.000 1.062 166 K CA 0.018 56.293 56.287 -0.021 0.000 1.000 166 K CB 0.795 33.271 32.500 -0.040 0.000 0.954 166 K HN 0.405 nan 8.250 nan 0.000 0.470 167 S N 1.966 117.659 115.700 -0.011 0.000 2.801 167 S HA 0.538 5.000 4.470 -0.012 0.000 0.312 167 S C -0.504 174.096 174.600 0.000 0.000 1.112 167 S CA -0.559 57.628 58.200 -0.022 0.000 0.943 167 S CB 1.455 64.618 63.200 -0.062 0.000 1.269 167 S HN 0.647 nan 8.310 nan 0.000 0.558 168 T N -1.525 113.030 114.554 0.001 0.000 2.906 168 T HA 0.729 5.072 4.350 -0.012 0.000 0.295 168 T C 1.062 175.748 174.700 -0.025 0.000 1.061 168 T CA -0.166 61.945 62.100 0.019 0.000 1.000 168 T CB 1.074 69.969 68.868 0.046 0.000 1.103 168 T HN 0.825 nan 8.240 nan 0.000 0.486 169 A N 2.369 125.152 122.820 -0.062 0.000 1.869 169 A HA -0.039 4.273 4.320 -0.012 0.000 0.218 169 A C 2.277 179.626 177.584 -0.392 0.000 1.203 169 A CA 1.716 53.564 52.037 -0.316 0.000 0.638 169 A CB -1.067 17.749 19.000 -0.307 0.000 0.831 169 A HN 0.838 nan 8.150 nan 0.000 0.450 170 I N 0.588 121.083 120.570 -0.125 0.000 2.163 170 I HA -0.281 3.881 4.170 -0.012 0.000 0.243 170 I C 2.152 178.307 176.117 0.063 0.000 1.085 170 I CA 1.769 63.083 61.300 0.024 0.000 1.347 170 I CB -1.922 36.147 38.000 0.115 0.000 1.044 170 I HN 0.475 nan 8.210 nan 0.000 0.408 171 N N -0.391 118.365 118.700 0.093 0.000 2.166 171 N HA -0.249 4.484 4.740 -0.012 0.000 0.186 171 N C 1.953 177.472 175.510 0.015 0.000 1.019 171 N CA 0.744 53.861 53.050 0.112 0.000 0.856 171 N CB -0.283 38.245 38.487 0.068 0.000 0.993 171 N HN 0.439 nan 8.380 nan 0.000 0.426 172 H N 0.377 119.311 119.070 -0.227 0.000 2.518 172 H HA -0.081 4.467 4.556 -0.012 0.000 0.292 172 H C 1.538 176.606 175.328 -0.433 0.000 1.068 172 H CA 1.117 56.963 56.048 -0.336 0.000 1.275 172 H CB -0.155 29.349 29.762 -0.429 0.000 1.375 172 H HN 0.297 nan 8.280 nan 0.000 0.563 173 F N -0.714 119.010 119.950 -0.375 0.000 2.163 173 F HA -0.192 4.328 4.527 -0.012 0.000 0.297 173 F C 1.844 177.124 175.800 -0.867 0.000 1.094 173 F CA 0.701 58.176 58.000 -0.874 0.000 1.290 173 F CB -0.165 38.057 39.000 -1.297 0.000 1.017 173 F HN 0.129 nan 8.300 nan 0.000 0.483 174 Y N -0.256 119.977 120.300 -0.111 0.000 2.519 174 Y HA -0.031 4.511 4.550 -0.013 0.000 0.287 174 Y C 1.955 177.854 175.900 -0.001 0.000 1.128 174 Y CA 0.467 58.602 58.100 0.058 0.000 1.282 174 Y CB -0.501 38.027 38.460 0.113 0.000 1.027 174 Y HN 0.129 nan 8.280 nan 0.000 0.551 175 E N -0.755 119.455 120.200 0.017 0.000 2.166 175 E HA -0.060 4.282 4.350 -0.012 0.000 0.192 175 E C 1.561 178.057 176.600 -0.175 0.000 0.967 175 E CA 0.793 57.140 56.400 -0.088 0.000 0.840 175 E CB 0.275 29.872 29.700 -0.172 0.000 0.795 175 E HN 0.088 nan 8.360 nan 0.000 0.470 176 K N -0.285 119.941 120.400 -0.290 0.000 2.509 176 K HA 0.245 4.557 4.320 -0.012 0.000 0.205 176 K C 1.725 178.236 176.600 -0.150 0.000 1.336 176 K CA -0.032 56.088 56.287 -0.279 0.000 0.912 176 K CB -0.038 32.150 32.500 -0.521 0.000 1.568 176 K HN -0.100 nan 8.250 nan 0.000 0.475 177 L N 0.417 121.554 121.223 -0.145 0.000 1.955 177 L HA -0.153 4.180 4.340 -0.012 0.000 0.213 177 L C 1.683 178.588 176.870 0.059 0.000 1.072 177 L CA 1.363 56.176 54.840 -0.045 0.000 0.755 177 L CB -0.419 41.605 42.059 -0.058 0.000 0.888 177 L HN 0.175 nan 8.230 nan 0.000 0.432 178 F N 0.902 120.809 119.950 -0.072 0.000 2.605 178 F HA -0.168 4.351 4.527 -0.013 0.000 0.296 178 F C 1.612 177.279 175.800 -0.221 0.000 1.146 178 F CA 0.845 58.725 58.000 -0.201 0.000 1.478 178 F CB -0.973 38.025 39.000 -0.004 0.000 1.107 178 F HN 0.299 nan 8.300 nan 0.000 0.600 179 K N -0.980 119.453 120.400 0.054 0.000 3.135 179 K HA 0.388 4.701 4.320 -0.012 0.000 0.210 179 K C 0.369 176.953 176.600 -0.026 0.000 1.176 179 K CA 0.074 56.366 56.287 0.009 0.000 1.064 179 K CB -0.065 32.453 32.500 0.031 0.000 1.009 179 K HN 0.237 nan 8.250 nan 0.000 0.472 180 L N 0.247 121.437 121.223 -0.055 0.000 2.547 180 L HA 0.152 4.485 4.340 -0.012 0.000 0.218 180 L C 1.365 178.212 176.870 -0.040 0.000 1.048 180 L CA 0.074 54.889 54.840 -0.042 0.000 0.859 180 L CB 0.125 42.164 42.059 -0.034 0.000 1.128 180 L HN 0.060 nan 8.230 nan 0.000 0.483 181 K N 0.917 121.279 120.400 -0.063 0.000 2.189 181 K HA -0.217 4.095 4.320 -0.012 0.000 0.207 181 K C 1.477 178.073 176.600 -0.007 0.000 1.046 181 K CA 1.884 58.155 56.287 -0.026 0.000 0.928 181 K CB -0.558 31.940 32.500 -0.004 0.000 0.720 181 K HN 0.438 nan 8.250 nan 0.000 0.458 182 D N 0.300 120.695 120.400 -0.009 0.000 2.110 182 D HA -0.102 4.531 4.640 -0.012 0.000 0.202 182 D C 1.039 177.336 176.300 -0.005 0.000 0.975 182 D CA 0.414 54.414 54.000 -0.001 0.000 0.839 182 D CB -0.195 40.607 40.800 0.003 0.000 0.996 182 D HN 0.001 nan 8.370 nan 0.000 0.464 186 T N 2.310 116.859 114.554 -0.009 0.000 2.946 186 T HA -0.011 4.331 4.350 -0.012 0.000 0.311 186 T C 0.900 175.597 174.700 -0.004 0.000 1.063 186 T CA 0.471 62.567 62.100 -0.006 0.000 1.139 186 T CB 0.662 69.523 68.868 -0.011 0.000 0.994 186 T HN 0.119 nan 8.240 nan 0.000 0.547 187 E N 2.503 122.702 120.200 -0.002 0.000 2.058 187 E HA -0.109 4.234 4.350 -0.012 0.000 0.194 187 E C 2.347 178.946 176.600 -0.001 0.000 0.997 187 E CA 1.493 57.893 56.400 -0.000 0.000 0.801 187 E CB -0.512 29.188 29.700 0.001 0.000 0.746 187 E HN 0.672 nan 8.360 nan 0.000 0.450 188 T N 0.527 115.079 114.554 -0.003 0.000 2.881 188 T HA -0.088 4.255 4.350 -0.012 0.000 0.270 188 T C 1.803 176.500 174.700 -0.006 0.000 1.068 188 T CA 1.124 63.222 62.100 -0.004 0.000 1.131 188 T CB -0.434 68.430 68.868 -0.006 0.000 0.871 188 T HN 0.367 nan 8.240 nan 0.000 0.479 189 G N 2.082 110.877 108.800 -0.008 0.000 2.459 189 G HA2 -0.228 3.725 3.960 -0.012 0.000 0.217 189 G HA3 -0.228 3.725 3.960 -0.012 0.000 0.217 189 G C 1.555 176.453 174.900 -0.003 0.000 1.183 189 G CA 0.742 45.836 45.100 -0.010 0.000 0.776 189 G HN 0.444 nan 8.290 nan 0.000 0.552 190 K N 0.047 120.448 120.400 0.001 0.000 2.103 190 K HA -0.137 4.175 4.320 -0.012 0.000 0.207 190 K C 2.496 179.104 176.600 0.014 0.000 1.048 190 K CA 1.439 57.731 56.287 0.009 0.000 0.930 190 K CB -0.159 32.346 32.500 0.009 0.000 0.716 190 K HN 0.354 nan 8.250 nan 0.000 0.444 191 Q N 1.562 121.367 119.800 0.008 0.000 1.985 191 Q HA -0.169 4.164 4.340 -0.012 0.000 0.207 191 Q C 1.895 177.902 176.000 0.012 0.000 0.996 191 Q CA 1.814 57.622 55.803 0.008 0.000 0.851 191 Q CB -0.368 28.371 28.738 0.003 0.000 0.921 191 Q HN 0.320 nan 8.270 nan 0.000 0.418 192 L N -0.066 121.162 121.223 0.007 0.000 2.046 192 L HA -0.105 4.228 4.340 -0.012 0.000 0.208 192 L C 2.540 179.425 176.870 0.025 0.000 1.077 192 L CA 1.032 55.877 54.840 0.008 0.000 0.747 192 L CB -0.971 41.086 42.059 -0.004 0.000 0.896 192 L HN 0.354 nan 8.230 nan 0.000 0.432 193 A N 0.107 122.941 122.820 0.024 0.000 2.024 193 A HA -0.246 4.066 4.320 -0.012 0.000 0.220 193 A C 2.436 180.064 177.584 0.074 0.000 1.164 193 A CA 1.976 54.035 52.037 0.037 0.000 0.643 193 A CB -0.428 18.583 19.000 0.018 0.000 0.806 193 A HN 0.388 nan 8.150 nan 0.000 0.451 194 K N -0.357 120.083 120.400 0.066 0.000 2.007 194 K HA -0.134 4.178 4.320 -0.012 0.000 0.206 194 K C 2.052 178.699 176.600 0.079 0.000 1.047 194 K CA 1.377 57.713 56.287 0.081 0.000 0.937 194 K CB -0.216 32.311 32.500 0.045 0.000 0.718 194 K HN 0.541 nan 8.250 nan 0.000 0.438 195 E N 0.013 120.245 120.200 0.054 0.000 2.267 195 E HA -0.197 4.146 4.350 -0.012 0.000 0.197 195 E C 1.846 178.500 176.600 0.091 0.000 0.998 195 E CA 0.779 57.208 56.400 0.050 0.000 0.830 195 E CB 0.265 29.977 29.700 0.020 0.000 0.751 195 E HN 0.163 nan 8.360 nan 0.000 0.491 196 R N -0.613 119.954 120.500 0.112 0.000 2.057 196 R HA -0.063 4.270 4.340 -0.012 0.000 0.224 196 R C 2.289 178.732 176.300 0.238 0.000 1.136 196 R CA 1.408 57.607 56.100 0.165 0.000 0.968 196 R CB -1.226 29.149 30.300 0.125 0.000 0.863 196 R HN 0.468 nan 8.270 nan 0.000 0.433 197 H N 0.998 120.107 119.070 0.065 0.000 2.353 197 H HA -0.136 4.412 4.556 -0.012 0.000 0.298 197 H C 1.932 177.220 175.328 -0.066 0.000 1.103 197 H CA 1.940 57.984 56.048 -0.007 0.000 1.293 197 H CB 0.372 30.090 29.762 -0.073 0.000 1.372 197 H HN 0.046 nan 8.280 nan 0.000 0.501 198 V N -0.673 119.256 119.914 0.025 0.000 2.295 198 V HA -0.161 3.952 4.120 -0.012 0.000 0.246 198 V C 1.532 177.665 176.094 0.066 0.000 1.049 198 V CA 1.163 63.431 62.300 -0.054 0.000 1.024 198 V CB -1.262 30.555 31.823 -0.010 0.000 0.648 198 V HN 0.183 nan 8.190 nan 0.000 0.447 202 Q N 0.638 120.397 119.800 -0.067 0.000 2.084 202 Q HA -0.058 4.275 4.340 -0.012 0.000 0.202 202 Q C 1.693 177.655 176.000 -0.064 0.000 0.978 202 Q CA 1.721 57.502 55.803 -0.038 0.000 0.844 202 Q CB -0.202 28.559 28.738 0.038 0.000 0.898 202 Q HN 0.283 nan 8.270 nan 0.000 0.426 203 F N 0.363 120.122 119.950 -0.318 0.000 2.128 203 F HA -0.095 4.426 4.527 -0.009 0.000 0.295 203 F C 1.717 177.433 175.800 -0.139 0.000 1.100 203 F CA 1.208 59.038 58.000 -0.283 0.000 1.260 203 F CB -0.413 38.301 39.000 -0.477 0.000 1.009 203 F HN 0.221 nan 8.300 nan 0.000 0.476 204 I N -0.508 120.127 120.570 0.109 0.000 2.567 204 I HA -0.142 4.021 4.170 -0.012 0.000 0.257 204 I C 1.993 178.131 176.117 0.035 0.000 1.184 204 I CA 1.896 63.209 61.300 0.021 0.000 1.451 204 I CB -1.269 36.640 38.000 -0.152 0.000 1.089 204 I HN 0.383 nan 8.210 nan 0.000 0.441 205 E N 1.057 121.260 120.200 0.005 0.000 2.086 205 E HA -0.185 4.158 4.350 -0.012 0.000 0.190 205 E C 2.258 178.849 176.600 -0.014 0.000 0.975 205 E CA 0.230 56.640 56.400 0.017 0.000 0.813 205 E CB -0.038 29.665 29.700 0.006 0.000 0.768 205 E HN 0.355 nan 8.360 nan 0.000 0.457 206 R N -0.090 120.360 120.500 -0.083 0.000 2.148 206 R HA -0.104 4.229 4.340 -0.012 0.000 0.227 206 R C 1.859 178.073 176.300 -0.144 0.000 1.103 206 R CA 1.156 57.180 56.100 -0.127 0.000 0.983 206 R CB -0.674 29.512 30.300 -0.191 0.000 0.874 206 R HN 0.281 nan 8.270 nan 0.000 0.451 207 F N 0.457 120.206 119.950 -0.336 0.000 2.163 207 F HA -0.067 4.455 4.527 -0.008 0.000 0.297 207 F C 1.532 177.278 175.800 -0.089 0.000 1.094 207 F CA 1.382 59.216 58.000 -0.276 0.000 1.290 207 F CB -0.174 38.649 39.000 -0.294 0.000 1.017 207 F HN 0.085 nan 8.300 nan 0.000 0.483 208 L N -0.172 121.142 121.223 0.151 0.000 2.072 208 L HA 0.013 4.346 4.340 -0.012 0.000 0.205 208 L C 2.421 179.347 176.870 0.094 0.000 1.079 208 L CA 1.768 56.678 54.840 0.117 0.000 0.752 208 L CB -2.113 40.004 42.059 0.098 0.000 0.906 208 L HN 0.125 nan 8.230 nan 0.000 0.436 209 S N -0.300 115.423 115.700 0.037 0.000 2.383 209 S HA -0.229 4.233 4.470 -0.012 0.000 0.229 209 S C 1.840 176.433 174.600 -0.013 0.000 1.030 209 S CA 1.462 59.673 58.200 0.018 0.000 1.002 209 S CB -0.828 62.368 63.200 -0.007 0.000 0.829 209 S HN 0.662 nan 8.310 nan 0.000 0.467 210 E N -0.186 119.972 120.200 -0.070 0.000 2.152 210 E HA -0.070 4.272 4.350 -0.012 0.000 0.192 210 E C 1.757 178.278 176.600 -0.131 0.000 0.983 210 E CA 0.818 57.140 56.400 -0.131 0.000 0.818 210 E CB -0.188 29.382 29.700 -0.216 0.000 0.758 210 E HN 0.734 nan 8.360 nan 0.000 0.467 211 W N 2.193 123.333 121.300 -0.267 0.000 2.388 211 W HA -0.067 4.588 4.660 -0.008 0.000 0.294 211 W C 1.048 177.533 176.519 -0.057 0.000 1.212 211 W CA 1.176 58.408 57.345 -0.188 0.000 1.271 211 W CB -0.280 29.084 29.460 -0.161 0.000 1.126 211 W HN 0.045 nan 8.180 nan 0.000 0.535 212 N N -0.911 117.909 118.700 0.200 0.000 2.254 212 N HA 0.204 4.936 4.740 -0.012 0.000 0.252 212 N C 0.491 176.009 175.510 0.013 0.000 1.311 212 N CA 0.685 53.820 53.050 0.141 0.000 0.931 212 N CB -0.479 38.095 38.487 0.145 0.000 1.088 212 N HN -0.096 nan 8.380 nan 0.000 0.421 213 G N 0.000 108.809 108.800 0.015 0.000 5.446 213 G HA2 0.000 3.953 3.960 -0.012 0.000 0.244 213 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 213 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925