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 3o2y_1_A DATA FIRST_RESID 29 DATA SEQUENCE SVQPNFQQDK FLGRWFSAGL ASNSSWLREK KAALSMAKSV VAPATDGGLN DATA SEQUENCE LTSTFLRKNQ cETRTMLLQP AGSLGSYSYR SPHWGSTYSV SVVETDYDQY DATA SEQUENCE ALLYSQGSKG PGEDFRMATL YSRTQTPRAE LKEKFTAFCK AQGFTEDTIV DATA SEQUENCE FLPQTDKcMT 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.601 174.600 0.002 0.000 1.055 29 S CA 0.000 58.217 58.200 0.028 0.000 1.107 29 S CB 0.000 63.211 63.200 0.017 0.000 0.593 30 V N 1.842 121.738 119.914 -0.031 0.000 3.096 30 V HA 0.269 4.346 4.120 -0.071 0.000 0.306 30 V C 0.858 176.918 176.094 -0.057 0.000 1.088 30 V CA 0.029 62.273 62.300 -0.093 0.000 1.129 30 V CB 0.931 32.668 31.823 -0.144 0.000 1.014 30 V HN 0.949 nan 8.190 nan 0.000 0.486 31 Q N 5.987 125.736 119.800 -0.084 0.000 2.269 31 Q HA 0.063 4.360 4.340 -0.071 0.000 0.300 31 Q C -2.333 173.719 176.000 0.087 0.000 1.070 31 Q CA -0.505 55.303 55.803 0.009 0.000 0.957 31 Q CB 0.344 29.103 28.738 0.035 0.000 1.131 31 Q HN 0.471 nan 8.270 nan 0.000 0.377 32 P HA -0.019 nan 4.420 nan 0.000 0.269 32 P C -0.618 176.772 177.300 0.150 0.000 1.209 32 P CA 0.167 63.326 63.100 0.099 0.000 0.776 32 P CB 0.407 32.153 31.700 0.077 0.000 0.876 33 N N 0.464 119.246 118.700 0.138 0.000 2.727 33 N HA -0.244 4.453 4.740 -0.071 0.000 0.249 33 N C -0.943 174.690 175.510 0.205 0.000 1.048 33 N CA 0.240 53.373 53.050 0.138 0.000 0.714 33 N CB -1.885 36.665 38.487 0.104 0.000 0.959 33 N HN 0.358 nan 8.380 nan 0.000 0.544 34 F N 1.085 121.090 119.950 0.092 0.000 2.578 34 F HA 0.210 4.693 4.527 -0.073 0.000 0.376 34 F C 0.760 176.647 175.800 0.145 0.000 1.085 34 F CA 0.269 58.361 58.000 0.153 0.000 1.260 34 F CB 0.511 39.550 39.000 0.066 0.000 1.095 34 F HN 0.215 nan 8.300 nan 0.000 0.573 35 Q N 5.998 125.473 119.800 -0.541 0.000 2.462 35 Q HA 0.101 4.398 4.340 -0.071 0.000 0.247 35 Q C 0.963 176.493 176.000 -0.784 0.000 1.044 35 Q CA -0.370 55.107 55.803 -0.543 0.000 0.803 35 Q CB 1.567 30.029 28.738 -0.460 0.000 1.190 35 Q HN 0.873 nan 8.270 nan 0.000 0.507 36 Q N 2.077 121.553 119.800 -0.540 0.000 2.133 36 Q HA -0.274 4.023 4.340 -0.071 0.000 0.208 36 Q C 0.482 176.480 176.000 -0.003 0.000 0.991 36 Q CA 1.975 57.697 55.803 -0.135 0.000 0.867 36 Q CB 0.306 29.188 28.738 0.240 0.000 0.911 36 Q HN 0.636 nan 8.270 nan 0.000 0.417 37 D N -0.174 120.183 120.400 -0.071 0.000 2.263 37 D HA -0.105 4.492 4.640 -0.071 0.000 0.208 37 D C 1.152 177.408 176.300 -0.073 0.000 0.971 37 D CA 1.054 55.026 54.000 -0.046 0.000 0.867 37 D CB 0.087 40.846 40.800 -0.069 0.000 0.929 37 D HN 0.301 nan 8.370 nan 0.000 0.492 38 K N -0.869 119.428 120.400 -0.172 0.000 2.400 38 K HA 0.033 4.310 4.320 -0.071 0.000 0.194 38 K C 1.280 178.006 176.600 0.209 0.000 1.033 38 K CA -0.102 56.077 56.287 -0.180 0.000 1.021 38 K CB 0.191 32.272 32.500 -0.699 0.000 0.808 38 K HN 0.066 nan 8.250 nan 0.000 0.505 39 F N 1.678 121.739 119.950 0.185 0.000 2.743 39 F HA 0.069 4.553 4.527 -0.071 0.000 0.297 39 F C 0.455 176.503 175.800 0.414 0.000 1.131 39 F CA -0.182 58.088 58.000 0.450 0.000 1.426 39 F CB 0.130 39.400 39.000 0.450 0.000 1.116 39 F HN -0.331 nan 8.300 nan 0.000 0.583 40 L N 0.218 121.480 121.223 0.065 0.000 2.473 40 L HA 0.581 4.878 4.340 -0.071 0.000 0.265 40 L C 1.201 177.975 176.870 -0.160 0.000 1.243 40 L CA 0.190 54.990 54.840 -0.066 0.000 0.822 40 L CB -0.605 41.434 42.059 -0.033 0.000 1.101 40 L HN 0.656 nan 8.230 nan 0.000 0.507 41 G N -0.203 108.489 108.800 -0.180 0.000 2.472 41 G HA2 -0.146 3.771 3.960 -0.071 0.000 0.205 41 G HA3 -0.146 3.771 3.960 -0.071 0.000 0.205 41 G C -0.441 174.259 174.900 -0.333 0.000 1.270 41 G CA 0.100 45.045 45.100 -0.258 0.000 0.974 41 G HN 0.936 nan 8.290 nan 0.000 0.542 42 R N -0.476 119.763 120.500 -0.435 0.000 2.297 42 R HA 0.610 4.907 4.340 -0.071 0.000 0.308 42 R C -0.941 174.996 176.300 -0.605 0.000 1.029 42 R CA -0.516 55.329 56.100 -0.425 0.000 0.929 42 R CB 0.583 30.673 30.300 -0.351 0.000 1.046 42 R HN 0.541 nan 8.270 nan 0.000 0.461 43 W N 3.368 124.424 121.300 -0.407 0.000 3.029 43 W HA 0.432 5.046 4.660 -0.077 0.000 0.339 43 W C -1.171 175.073 176.519 -0.458 0.000 1.198 43 W CA -0.614 56.582 57.345 -0.249 0.000 1.148 43 W CB 1.312 30.704 29.460 -0.114 0.000 1.451 43 W HN 0.326 nan 8.180 nan 0.000 0.564 44 F N 1.224 121.443 119.950 0.448 0.000 2.495 44 F HA 0.376 4.902 4.527 -0.001 0.000 0.327 44 F C 0.487 176.399 175.800 0.187 0.000 1.103 44 F CA -1.208 56.950 58.000 0.263 0.000 0.949 44 F CB 1.825 40.917 39.000 0.154 0.000 1.142 44 F HN 0.133 nan 8.300 nan 0.000 0.457 45 S N 1.235 117.042 115.700 0.178 0.000 2.485 45 S HA 0.518 4.946 4.470 -0.071 0.000 0.312 45 S C 0.557 175.064 174.600 -0.155 0.000 1.102 45 S CA -0.277 57.764 58.200 -0.265 0.000 1.066 45 S CB 0.946 63.972 63.200 -0.291 0.000 1.102 45 S HN 0.786 nan 8.310 nan 0.000 0.519 46 A N 3.140 125.847 122.820 -0.189 0.000 2.115 46 A HA 0.667 4.945 4.320 -0.071 0.000 0.211 46 A C 1.065 178.585 177.584 -0.107 0.000 1.169 46 A CA 0.328 52.331 52.037 -0.058 0.000 0.787 46 A CB -0.037 18.986 19.000 0.039 0.000 0.858 46 A HN 1.101 nan 8.150 nan 0.000 0.474 47 G N -0.747 107.790 108.800 -0.438 0.000 2.673 47 G HA2 0.595 4.512 3.960 -0.071 0.000 0.292 47 G HA3 0.595 4.512 3.960 -0.071 0.000 0.292 47 G C -1.467 173.021 174.900 -0.687 0.000 1.450 47 G CA -0.085 44.619 45.100 -0.659 0.000 0.837 47 G HN 1.019 nan 8.290 nan 0.000 0.505 48 L N -1.284 119.743 121.223 -0.327 0.000 2.465 48 L HA 1.027 5.324 4.340 -0.071 0.000 0.257 48 L C -0.436 176.428 176.870 -0.011 0.000 0.988 48 L CA -1.327 53.457 54.840 -0.093 0.000 0.827 48 L CB 1.706 43.659 42.059 -0.176 0.000 1.397 48 L HN 1.340 nan 8.230 nan 0.000 0.410 49 A N 1.151 123.881 122.820 -0.150 0.000 2.386 49 A HA 0.959 5.236 4.320 -0.071 0.000 0.311 49 A C -0.631 176.574 177.584 -0.632 0.000 1.068 49 A CA -0.080 51.650 52.037 -0.512 0.000 0.743 49 A CB 1.719 20.148 19.000 -0.952 0.000 1.258 49 A HN 1.236 nan 8.150 nan 0.000 0.429 50 S N 0.069 115.567 115.700 -0.338 0.000 2.547 50 S HA 0.383 4.810 4.470 -0.071 0.000 0.270 50 S C 0.130 174.815 174.600 0.142 0.000 1.150 50 S CA -0.130 58.010 58.200 -0.101 0.000 0.850 50 S CB 1.047 64.207 63.200 -0.066 0.000 1.118 50 S HN 1.046 nan 8.310 nan 0.000 0.461 51 N N 1.590 120.416 118.700 0.210 0.000 2.521 51 N HA 0.019 4.717 4.740 -0.071 0.000 0.188 51 N C 0.281 175.879 175.510 0.147 0.000 1.146 51 N CA 0.267 53.410 53.050 0.155 0.000 0.893 51 N CB -0.008 38.526 38.487 0.079 0.000 0.975 51 N HN 0.286 nan 8.380 nan 0.000 0.451 52 S N -0.207 115.611 115.700 0.196 0.000 2.399 52 S HA 0.292 4.720 4.470 -0.071 0.000 0.301 52 S C 0.767 175.501 174.600 0.223 0.000 1.093 52 S CA -0.642 57.723 58.200 0.274 0.000 1.077 52 S CB 0.281 63.749 63.200 0.447 0.000 0.980 52 S HN 0.229 nan 8.310 nan 0.000 0.494 53 S N 4.173 119.989 115.700 0.193 0.000 2.370 53 S HA -0.134 4.293 4.470 -0.071 0.000 0.226 53 S C 1.247 175.959 174.600 0.187 0.000 1.033 53 S CA 1.540 59.834 58.200 0.156 0.000 1.011 53 S CB -0.438 62.847 63.200 0.142 0.000 0.852 53 S HN 0.967 nan 8.310 nan 0.000 0.457 54 W N 1.909 123.252 121.300 0.071 0.000 2.335 54 W HA -0.133 4.487 4.660 -0.067 0.000 0.311 54 W C 1.916 178.472 176.519 0.062 0.000 1.213 54 W CA 1.125 58.513 57.345 0.072 0.000 1.274 54 W CB -0.663 28.853 29.460 0.094 0.000 1.148 54 W HN 0.254 nan 8.180 nan 0.000 0.498 55 L N 1.481 122.836 121.223 0.219 0.000 2.046 55 L HA -0.139 4.159 4.340 -0.071 0.000 0.208 55 L C 2.553 179.344 176.870 -0.132 0.000 1.077 55 L CA 2.055 56.870 54.840 -0.041 0.000 0.747 55 L CB -1.003 41.169 42.059 0.189 0.000 0.896 55 L HN -0.040 nan 8.230 nan 0.000 0.432 56 R N -0.497 119.982 120.500 -0.035 0.000 2.081 56 R HA -0.175 4.122 4.340 -0.071 0.000 0.235 56 R C 2.152 178.383 176.300 -0.114 0.000 1.131 56 R CA 1.882 57.941 56.100 -0.067 0.000 0.960 56 R CB -0.387 29.897 30.300 -0.027 0.000 0.856 56 R HN 0.535 nan 8.270 nan 0.000 0.436 57 E N 0.324 120.449 120.200 -0.125 0.000 2.047 57 E HA -0.151 4.156 4.350 -0.071 0.000 0.191 57 E C 2.011 178.479 176.600 -0.220 0.000 0.987 57 E CA 0.859 57.178 56.400 -0.136 0.000 0.799 57 E CB 0.105 29.747 29.700 -0.097 0.000 0.752 57 E HN 0.081 nan 8.360 nan 0.000 0.449 58 K N 1.182 121.341 120.400 -0.402 0.000 2.032 58 K HA -0.135 4.142 4.320 -0.071 0.000 0.209 58 K C 1.945 178.373 176.600 -0.287 0.000 1.048 58 K CA 1.152 57.169 56.287 -0.450 0.000 0.927 58 K CB -0.241 31.767 32.500 -0.820 0.000 0.712 58 K HN 0.059 nan 8.250 nan 0.000 0.441 59 K N 0.404 120.643 120.400 -0.270 0.000 2.057 59 K HA -0.048 4.229 4.320 -0.071 0.000 0.207 59 K C 2.108 178.622 176.600 -0.142 0.000 1.049 59 K CA 1.196 57.355 56.287 -0.213 0.000 0.931 59 K CB -0.228 32.154 32.500 -0.196 0.000 0.714 59 K HN 0.129 nan 8.250 nan 0.000 0.440 60 A N 1.253 124.002 122.820 -0.118 0.000 2.121 60 A HA 0.024 4.301 4.320 -0.071 0.000 0.218 60 A C 2.163 179.717 177.584 -0.050 0.000 1.154 60 A CA 1.446 53.441 52.037 -0.070 0.000 0.679 60 A CB -0.307 18.661 19.000 -0.053 0.000 0.795 60 A HN 0.299 nan 8.150 nan 0.000 0.458 61 A N -0.792 121.990 122.820 -0.064 0.000 2.208 61 A HA 0.446 4.724 4.320 -0.071 0.000 0.209 61 A C 0.834 178.413 177.584 -0.009 0.000 1.161 61 A CA -0.005 52.011 52.037 -0.036 0.000 0.782 61 A CB -0.268 18.703 19.000 -0.049 0.000 0.816 61 A HN 0.432 nan 8.150 nan 0.000 0.477 62 L N -0.193 121.019 121.223 -0.017 0.000 2.399 62 L HA 0.412 4.709 4.340 -0.071 0.000 0.265 62 L C -0.092 176.812 176.870 0.056 0.000 1.089 62 L CA -0.509 54.360 54.840 0.049 0.000 0.802 62 L CB 1.656 43.728 42.059 0.021 0.000 1.180 62 L HN -0.028 nan 8.230 nan 0.000 0.454 63 S N 2.266 118.030 115.700 0.107 0.000 2.456 63 S HA 0.549 4.977 4.470 -0.071 0.000 0.316 63 S C -0.352 174.331 174.600 0.138 0.000 1.089 63 S CA -0.747 57.507 58.200 0.090 0.000 1.101 63 S CB 1.314 64.556 63.200 0.070 0.000 0.995 63 S HN 0.328 nan 8.310 nan 0.000 0.468 64 M N 3.295 122.968 119.600 0.121 0.000 2.146 64 M HA 0.483 4.921 4.480 -0.071 0.000 0.357 64 M C 0.521 176.939 176.300 0.197 0.000 1.261 64 M CA -0.370 55.031 55.300 0.167 0.000 1.106 64 M CB 0.303 32.975 32.600 0.120 0.000 1.612 64 M HN 0.739 nan 8.290 nan 0.000 0.470 65 A N 4.742 127.692 122.820 0.216 0.000 3.322 65 A HA 0.618 4.895 4.320 -0.071 0.000 0.201 65 A C 0.086 177.817 177.584 0.245 0.000 1.668 65 A CA -0.560 51.616 52.037 0.232 0.000 0.861 65 A CB 0.445 19.533 19.000 0.147 0.000 1.769 65 A HN 0.784 nan 8.150 nan 0.000 0.578 66 K N -0.184 120.295 120.400 0.132 0.000 2.276 66 K HA 0.442 4.719 4.320 -0.071 0.000 0.259 66 K C -0.629 175.937 176.600 -0.057 0.000 1.001 66 K CA 0.064 56.264 56.287 -0.145 0.000 0.927 66 K CB 0.430 32.802 32.500 -0.212 0.000 0.969 66 K HN 0.255 nan 8.250 nan 0.000 0.490 67 S N 0.805 116.441 115.700 -0.106 0.000 2.537 67 S HA 0.472 4.900 4.470 -0.071 0.000 0.301 67 S C -0.993 173.560 174.600 -0.079 0.000 1.092 67 S CA -0.915 57.280 58.200 -0.008 0.000 1.048 67 S CB 1.760 65.039 63.200 0.132 0.000 1.053 67 S HN 0.424 nan 8.310 nan 0.000 0.501 68 V N 2.625 122.498 119.914 -0.068 0.000 2.656 68 V HA 0.510 4.588 4.120 -0.071 0.000 0.307 68 V C -0.737 175.301 176.094 -0.093 0.000 1.051 68 V CA -0.689 61.557 62.300 -0.090 0.000 0.893 68 V CB 2.038 33.810 31.823 -0.085 0.000 0.999 68 V HN 0.659 nan 8.190 nan 0.000 0.426 69 V N 3.707 123.556 119.914 -0.109 0.000 2.370 69 V HA 0.875 4.952 4.120 -0.071 0.000 0.283 69 V C 0.260 176.296 176.094 -0.096 0.000 1.023 69 V CA -0.219 61.991 62.300 -0.150 0.000 0.857 69 V CB 1.387 33.024 31.823 -0.310 0.000 0.985 69 V HN 1.047 nan 8.190 nan 0.000 0.443 70 A N 7.017 129.801 122.820 -0.059 0.000 2.435 70 A HA 0.972 5.250 4.320 -0.071 0.000 0.304 70 A C -3.048 174.535 177.584 -0.000 0.000 1.064 70 A CA -1.978 50.041 52.037 -0.030 0.000 0.727 70 A CB 2.026 21.009 19.000 -0.028 0.000 1.284 70 A HN 0.599 nan 8.150 nan 0.000 0.415 71 P HA 0.377 nan 4.420 nan 0.000 0.271 71 P C -0.274 177.050 177.300 0.040 0.000 1.216 71 P CA 0.232 63.357 63.100 0.042 0.000 0.771 71 P CB 0.969 32.693 31.700 0.041 0.000 0.864 72 A N 2.406 125.261 122.820 0.057 0.000 2.293 72 A HA 0.401 4.679 4.320 -0.071 0.000 0.302 72 A C 1.566 179.186 177.584 0.060 0.000 1.119 72 A CA 0.056 52.127 52.037 0.057 0.000 0.823 72 A CB -0.183 18.858 19.000 0.068 0.000 1.097 72 A HN 0.618 nan 8.150 nan 0.000 0.491 73 T N -1.354 113.231 114.554 0.052 0.000 2.929 73 T HA -0.165 4.142 4.350 -0.071 0.000 0.271 73 T C 0.837 175.569 174.700 0.054 0.000 1.085 73 T CA 1.677 63.805 62.100 0.047 0.000 1.125 73 T CB -0.401 68.490 68.868 0.039 0.000 0.874 73 T HN 0.748 nan 8.240 nan 0.000 0.494 74 D N 0.917 121.357 120.400 0.066 0.000 2.349 74 D HA 0.214 4.812 4.640 -0.071 0.000 0.224 74 D C 1.649 178.002 176.300 0.088 0.000 1.029 74 D CA 0.630 54.673 54.000 0.073 0.000 0.879 74 D CB -0.683 40.164 40.800 0.078 0.000 0.906 74 D HN 0.627 nan 8.370 nan 0.000 0.528 75 G N -1.075 107.783 108.800 0.096 0.000 2.176 75 G HA2 -0.159 3.758 3.960 -0.071 0.000 0.232 75 G HA3 -0.159 3.758 3.960 -0.071 0.000 0.232 75 G C 0.674 175.675 174.900 0.170 0.000 0.986 75 G CA 0.161 45.328 45.100 0.110 0.000 0.643 75 G HN 0.795 nan 8.290 nan 0.000 0.522 76 G N -0.708 108.205 108.800 0.189 0.000 2.773 76 G HA2 0.724 4.642 3.960 -0.071 0.000 0.186 76 G HA3 0.724 4.642 3.960 -0.071 0.000 0.186 76 G C -0.203 174.797 174.900 0.167 0.000 1.411 76 G CA -0.629 44.642 45.100 0.285 0.000 1.054 76 G HN 0.741 nan 8.290 nan 0.000 0.579 77 L N 0.198 121.452 121.223 0.053 0.000 2.381 77 L HA 0.400 4.698 4.340 -0.071 0.000 0.268 77 L C -1.010 175.844 176.870 -0.027 0.000 0.997 77 L CA -1.046 53.781 54.840 -0.021 0.000 0.818 77 L CB 2.292 44.270 42.059 -0.136 0.000 1.310 77 L HN 0.282 nan 8.230 nan 0.000 0.416 78 N N 2.673 121.365 118.700 -0.014 0.000 2.434 78 N HA 0.371 5.069 4.740 -0.071 0.000 0.272 78 N C -1.046 174.431 175.510 -0.055 0.000 1.040 78 N CA -0.407 52.633 53.050 -0.016 0.000 0.956 78 N CB 2.226 40.716 38.487 0.006 0.000 1.108 78 N HN 0.298 nan 8.380 nan 0.000 0.481 79 L N 2.674 123.855 121.223 -0.071 0.000 2.277 79 L HA 0.420 4.717 4.340 -0.071 0.000 0.284 79 L C -0.533 176.304 176.870 -0.055 0.000 1.028 79 L CA -0.140 54.639 54.840 -0.103 0.000 0.835 79 L CB 0.805 42.773 42.059 -0.152 0.000 1.215 79 L HN 0.340 nan 8.230 nan 0.000 0.425 80 T N 3.162 117.695 114.554 -0.035 0.000 2.779 80 T HA 0.458 4.766 4.350 -0.071 0.000 0.280 80 T C -0.378 174.345 174.700 0.038 0.000 0.987 80 T CA -0.388 61.718 62.100 0.009 0.000 0.966 80 T CB 1.258 70.128 68.868 0.004 0.000 0.933 80 T HN 0.593 nan 8.240 nan 0.000 0.442 81 S N 2.362 118.123 115.700 0.102 0.000 2.472 81 S HA 0.619 5.046 4.470 -0.071 0.000 0.303 81 S C -0.346 174.413 174.600 0.266 0.000 1.099 81 S CA -0.560 57.745 58.200 0.175 0.000 1.077 81 S CB 0.779 64.085 63.200 0.177 0.000 1.031 81 S HN 0.634 nan 8.310 nan 0.000 0.487 82 T N 5.611 120.289 114.554 0.207 0.000 2.794 82 T HA 0.729 5.036 4.350 -0.071 0.000 0.280 82 T C -0.917 173.910 174.700 0.212 0.000 0.987 82 T CA -0.315 61.838 62.100 0.089 0.000 0.993 82 T CB 0.264 69.147 68.868 0.025 0.000 0.939 82 T HN 0.594 nan 8.240 nan 0.000 0.449 83 F N 1.173 121.133 119.950 0.018 0.000 2.693 83 F HA 0.743 5.224 4.527 -0.076 0.000 0.309 83 F C -2.109 173.697 175.800 0.011 0.000 1.129 83 F CA -1.683 56.327 58.000 0.018 0.000 0.948 83 F CB 0.840 39.844 39.000 0.008 0.000 1.315 83 F HN 0.317 nan 8.300 nan 0.000 0.447 84 L N 2.987 124.293 121.223 0.138 0.000 2.264 84 L HA 0.587 4.885 4.340 -0.071 0.000 0.289 84 L C -0.434 176.525 176.870 0.148 0.000 1.044 84 L CA -0.399 54.471 54.840 0.050 0.000 0.807 84 L CB 1.126 43.215 42.059 0.050 0.000 1.192 84 L HN 0.809 nan 8.230 nan 0.000 0.425 85 R N 5.347 125.902 120.500 0.092 0.000 2.439 85 R HA 0.350 4.647 4.340 -0.071 0.000 0.310 85 R C -0.462 175.872 176.300 0.058 0.000 0.955 85 R CA -0.602 55.578 56.100 0.134 0.000 0.853 85 R CB 0.757 31.179 30.300 0.204 0.000 1.171 85 R HN 0.599 nan 8.270 nan 0.000 0.449 86 K N 3.802 124.231 120.400 0.048 0.000 3.730 86 K HA -0.338 3.939 4.320 -0.071 0.000 0.276 86 K C -0.523 176.087 176.600 0.017 0.000 0.904 86 K CA 1.385 57.688 56.287 0.028 0.000 0.741 86 K CB -2.011 30.503 32.500 0.025 0.000 1.542 86 K HN 1.105 nan 8.250 nan 0.000 0.446 87 N N -0.181 118.529 118.700 0.017 0.000 2.678 87 N HA -0.235 4.462 4.740 -0.071 0.000 0.250 87 N C -0.708 174.799 175.510 -0.006 0.000 1.136 87 N CA 1.539 54.593 53.050 0.007 0.000 0.757 87 N CB -0.154 38.336 38.487 0.005 0.000 1.135 87 N HN 0.589 nan 8.380 nan 0.000 0.565 88 Q N -0.082 119.709 119.800 -0.015 0.000 2.365 88 Q HA 0.441 4.738 4.340 -0.071 0.000 0.269 88 Q C -0.435 175.512 176.000 -0.088 0.000 1.061 88 Q CA -0.439 55.339 55.803 -0.042 0.000 0.816 88 Q CB 1.691 30.406 28.738 -0.039 0.000 1.325 88 Q HN 0.138 nan 8.270 nan 0.000 0.446 89 c N 1.410 119.942 118.600 -0.114 0.000 2.539 89 c HA 0.588 5.116 4.570 -0.071 0.000 0.392 89 c C 0.583 174.495 174.090 -0.296 0.000 1.269 89 c CA -0.164 56.048 56.329 -0.194 0.000 2.250 89 c CB -0.024 42.405 42.510 -0.135 0.000 2.584 89 c HN 0.768 nan 8.230 nan 0.000 0.589 90 E N -0.325 119.536 120.200 -0.565 0.000 2.408 90 E HA 0.590 4.897 4.350 -0.071 0.000 0.275 90 E C -0.860 175.323 176.600 -0.695 0.000 0.935 90 E CA -0.379 55.650 56.400 -0.618 0.000 0.775 90 E CB 2.226 31.523 29.700 -0.673 0.000 1.277 90 E HN 0.788 nan 8.360 nan 0.000 0.455 91 T N -0.464 113.900 114.554 -0.316 0.000 2.893 91 T HA 0.734 5.041 4.350 -0.071 0.000 0.291 91 T C -0.613 174.133 174.700 0.077 0.000 1.028 91 T CA -1.091 60.947 62.100 -0.103 0.000 0.995 91 T CB 1.395 70.231 68.868 -0.052 0.000 1.051 91 T HN 0.164 nan 8.240 nan 0.000 0.470 92 R N 1.352 121.984 120.500 0.220 0.000 2.621 92 R HA 0.626 4.924 4.340 -0.071 0.000 0.284 92 R C -1.018 175.349 176.300 0.113 0.000 0.998 92 R CA -0.643 55.569 56.100 0.185 0.000 0.895 92 R CB 2.242 32.695 30.300 0.255 0.000 1.195 92 R HN 0.861 nan 8.270 nan 0.000 0.450 93 T N 3.476 118.082 114.554 0.086 0.000 2.797 93 T HA 0.552 4.859 4.350 -0.071 0.000 0.279 93 T C 0.204 174.946 174.700 0.070 0.000 0.991 93 T CA -0.501 61.635 62.100 0.060 0.000 0.979 93 T CB 1.213 70.116 68.868 0.058 0.000 0.943 93 T HN 0.270 nan 8.240 nan 0.000 0.444 94 M N 3.431 123.033 119.600 0.004 0.000 2.227 94 M HA 0.409 4.847 4.480 -0.071 0.000 0.335 94 M C -0.790 175.552 176.300 0.069 0.000 1.053 94 M CA -1.014 54.273 55.300 -0.022 0.000 0.973 94 M CB 1.672 34.051 32.600 -0.368 0.000 1.623 94 M HN 0.346 nan 8.290 nan 0.000 0.434 95 L N 5.611 126.972 121.223 0.230 0.000 2.315 95 L HA 0.374 4.671 4.340 -0.071 0.000 0.283 95 L C -1.215 175.792 176.870 0.228 0.000 1.089 95 L CA 0.283 55.234 54.840 0.185 0.000 0.833 95 L CB 0.207 42.373 42.059 0.179 0.000 1.170 95 L HN 0.630 nan 8.230 nan 0.000 0.442 96 L N 6.286 127.572 121.223 0.104 0.000 2.272 96 L HA 0.388 4.686 4.340 -0.071 0.000 0.284 96 L C 0.008 177.011 176.870 0.221 0.000 1.045 96 L CA -0.413 54.488 54.840 0.102 0.000 0.842 96 L CB 0.667 42.584 42.059 -0.238 0.000 1.224 96 L HN 0.660 nan 8.230 nan 0.000 0.430 97 Q N 4.198 124.158 119.800 0.266 0.000 2.288 97 Q HA 0.279 4.576 4.340 -0.071 0.000 0.254 97 Q C -2.303 173.883 176.000 0.310 0.000 0.932 97 Q CA -2.004 53.947 55.803 0.246 0.000 0.902 97 Q CB 0.385 29.215 28.738 0.154 0.000 1.203 97 Q HN 0.306 nan 8.270 nan 0.000 0.415 98 P HA -0.112 nan 4.420 nan 0.000 0.264 98 P C -0.663 176.639 177.300 0.003 0.000 1.193 98 P CA 0.524 63.664 63.100 0.065 0.000 0.763 98 P CB 0.889 32.627 31.700 0.064 0.000 0.810 99 A N 3.122 125.883 122.820 -0.098 0.000 1.933 99 A HA 0.553 4.830 4.320 -0.071 0.000 0.198 99 A C 1.139 178.682 177.584 -0.069 0.000 1.617 99 A CA 1.217 53.226 52.037 -0.047 0.000 1.039 99 A CB -0.217 18.778 19.000 -0.009 0.000 1.066 99 A HN 0.559 nan 8.150 nan 0.000 0.484 100 G N -0.750 107.979 108.800 -0.119 0.000 3.366 100 G HA2 0.448 4.365 3.960 -0.071 0.000 0.179 100 G HA3 0.448 4.365 3.960 -0.071 0.000 0.179 100 G C -0.272 174.568 174.900 -0.100 0.000 1.143 100 G CA 0.493 45.543 45.100 -0.084 0.000 0.810 100 G HN 0.256 nan 8.290 nan 0.000 0.697 101 S N 0.236 115.881 115.700 -0.092 0.000 2.566 101 S HA 0.192 4.619 4.470 -0.071 0.000 0.280 101 S C 0.417 174.935 174.600 -0.136 0.000 1.343 101 S CA -0.332 57.820 58.200 -0.081 0.000 1.036 101 S CB 0.306 63.470 63.200 -0.060 0.000 0.866 101 S HN 0.382 nan 8.310 nan 0.000 0.526 102 L N 2.355 123.546 121.223 -0.052 0.000 2.660 102 L HA 0.249 4.546 4.340 -0.071 0.000 0.272 102 L C 1.490 178.268 176.870 -0.153 0.000 1.194 102 L CA 0.690 55.536 54.840 0.011 0.000 0.945 102 L CB -0.845 41.332 42.059 0.196 0.000 1.212 102 L HN 1.029 nan 8.230 nan 0.000 0.490 103 G N 1.723 110.218 108.800 -0.508 0.000 2.184 103 G HA2 -0.229 3.688 3.960 -0.071 0.000 0.206 103 G HA3 -0.229 3.688 3.960 -0.071 0.000 0.206 103 G C 0.169 174.606 174.900 -0.773 0.000 0.995 103 G CA -0.020 44.385 45.100 -1.158 0.000 0.651 103 G HN 0.669 nan 8.290 nan 0.000 0.511 104 S N -0.071 115.187 115.700 -0.736 0.000 2.449 104 S HA 0.857 5.285 4.470 -0.071 0.000 0.310 104 S C -0.607 173.609 174.600 -0.639 0.000 1.096 104 S CA -0.539 57.385 58.200 -0.461 0.000 1.095 104 S CB 0.864 63.919 63.200 -0.242 0.000 1.007 104 S HN 0.379 nan 8.310 nan 0.000 0.474 105 Y N 1.163 121.444 120.300 -0.033 0.000 2.634 105 Y HA 0.636 5.144 4.550 -0.070 0.000 0.340 105 Y C 0.284 176.219 175.900 0.058 0.000 1.058 105 Y CA -0.884 57.228 58.100 0.021 0.000 1.081 105 Y CB 1.993 40.471 38.460 0.031 0.000 1.295 105 Y HN 0.685 nan 8.280 nan 0.000 0.487 106 S N 0.000 115.860 115.700 0.266 0.000 2.548 106 S HA 0.659 5.086 4.470 -0.071 0.000 0.286 106 S C -1.971 172.799 174.600 0.283 0.000 1.098 106 S CA -0.780 57.553 58.200 0.222 0.000 0.930 106 S CB 2.044 65.321 63.200 0.128 0.000 1.070 106 S HN 0.607 nan 8.310 nan 0.000 0.480 107 Y N 1.776 122.176 120.300 0.167 0.000 2.361 107 Y HA 0.656 5.165 4.550 -0.069 0.000 0.337 107 Y C -0.471 175.546 175.900 0.195 0.000 0.965 107 Y CA -0.996 57.199 58.100 0.159 0.000 1.091 107 Y CB 1.272 39.814 38.460 0.137 0.000 1.182 107 Y HN 0.816 nan 8.280 nan 0.000 0.450 108 R N 3.970 124.145 120.500 -0.541 0.000 2.294 108 R HA 0.382 4.679 4.340 -0.071 0.000 0.319 108 R C -1.192 174.655 176.300 -0.755 0.000 0.984 108 R CA -0.171 55.667 56.100 -0.437 0.000 0.861 108 R CB 1.430 31.596 30.300 -0.223 0.000 1.104 108 R HN 0.716 nan 8.270 nan 0.000 0.451 109 S N 5.913 121.345 115.700 -0.447 0.000 2.594 109 S HA 0.418 4.845 4.470 -0.071 0.000 0.322 109 S C -1.920 172.447 174.600 -0.388 0.000 1.085 109 S CA -1.637 56.279 58.200 -0.473 0.000 1.116 109 S CB 1.383 64.581 63.200 -0.004 0.000 0.979 109 S HN 0.407 nan 8.310 nan 0.000 0.465 110 P HA -0.124 nan 4.420 nan 0.000 0.217 110 P C 1.260 178.465 177.300 -0.158 0.000 1.150 110 P CA 1.077 64.056 63.100 -0.202 0.000 0.832 110 P CB -0.099 31.555 31.700 -0.078 0.000 0.787 111 H N -2.657 116.424 119.070 0.018 0.000 2.387 111 H HA -0.068 4.446 4.556 -0.071 0.000 0.299 111 H C 1.128 176.308 175.328 -0.246 0.000 1.090 111 H CA 1.096 57.072 56.048 -0.121 0.000 1.332 111 H CB -1.232 28.448 29.762 -0.136 0.000 1.386 111 H HN 0.302 nan 8.280 nan 0.000 0.516 112 W N 1.104 122.393 121.300 -0.018 0.000 3.278 112 W HA 0.366 4.983 4.660 -0.071 0.000 0.308 112 W C 1.176 177.676 176.519 -0.032 0.000 1.253 112 W CA 0.262 57.620 57.345 0.022 0.000 1.759 112 W CB 0.340 29.868 29.460 0.112 0.000 1.093 112 W HN 0.373 nan 8.180 nan 0.000 0.648 113 G N 1.640 110.487 108.800 0.078 0.000 2.379 113 G HA2 -0.255 3.662 3.960 -0.071 0.000 0.297 113 G HA3 -0.255 3.662 3.960 -0.071 0.000 0.297 113 G C 0.032 174.932 174.900 -0.001 0.000 1.004 113 G CA 0.805 45.913 45.100 0.014 0.000 0.921 113 G HN 0.157 nan 8.290 nan 0.000 0.511 114 S N -1.717 113.980 115.700 -0.006 0.000 2.618 114 S HA 0.838 5.265 4.470 -0.071 0.000 0.277 114 S C -0.154 174.306 174.600 -0.234 0.000 1.138 114 S CA -0.341 57.766 58.200 -0.156 0.000 0.844 114 S CB 2.343 65.400 63.200 -0.238 0.000 1.127 114 S HN 0.409 nan 8.310 nan 0.000 0.474 115 T N 1.605 115.940 114.554 -0.364 0.000 2.908 115 T HA 0.704 5.012 4.350 -0.071 0.000 0.290 115 T C -1.708 172.746 174.700 -0.411 0.000 1.034 115 T CA -0.368 61.587 62.100 -0.243 0.000 1.010 115 T CB 0.732 69.528 68.868 -0.121 0.000 1.068 115 T HN 0.492 nan 8.240 nan 0.000 0.481 116 Y N 0.585 120.926 120.300 0.068 0.000 2.457 116 Y HA 0.458 4.966 4.550 -0.069 0.000 0.343 116 Y C 0.518 176.483 175.900 0.109 0.000 0.994 116 Y CA -1.156 57.010 58.100 0.109 0.000 1.031 116 Y CB 1.764 40.334 38.460 0.183 0.000 1.246 116 Y HN 0.708 nan 8.280 nan 0.000 0.449 117 S N 1.344 117.166 115.700 0.203 0.000 2.565 117 S HA 0.748 5.176 4.470 -0.071 0.000 0.274 117 S C -0.762 173.924 174.600 0.144 0.000 1.309 117 S CA -0.590 57.696 58.200 0.143 0.000 1.043 117 S CB 1.299 64.545 63.200 0.076 0.000 0.939 117 S HN 0.395 nan 8.310 nan 0.000 0.504 118 V N 2.370 122.374 119.914 0.150 0.000 2.524 118 V HA 0.545 4.622 4.120 -0.071 0.000 0.297 118 V C -0.540 175.634 176.094 0.133 0.000 1.035 118 V CA -0.542 61.833 62.300 0.125 0.000 0.867 118 V CB 1.727 33.633 31.823 0.138 0.000 1.004 118 V HN 1.013 nan 8.190 nan 0.000 0.426 119 S N 3.003 118.744 115.700 0.068 0.000 2.521 119 S HA 0.585 5.013 4.470 -0.071 0.000 0.295 119 S C -0.388 174.139 174.600 -0.123 0.000 1.098 119 S CA -0.619 57.570 58.200 -0.018 0.000 0.999 119 S CB 2.158 65.371 63.200 0.023 0.000 1.034 119 S HN 0.430 nan 8.310 nan 0.000 0.483 120 V N 4.103 123.812 119.914 -0.342 0.000 2.356 120 V HA 0.082 4.160 4.120 -0.071 0.000 0.258 120 V C 1.292 177.174 176.094 -0.353 0.000 1.065 120 V CA -0.123 61.891 62.300 -0.478 0.000 0.935 120 V CB 0.224 31.530 31.823 -0.862 0.000 1.061 120 V HN 0.873 nan 8.190 nan 0.000 0.484 121 V N 1.467 121.235 119.914 -0.244 0.000 2.878 121 V HA 0.306 4.383 4.120 -0.071 0.000 0.250 121 V C 0.609 176.608 176.094 -0.157 0.000 1.075 121 V CA 0.753 62.945 62.300 -0.180 0.000 1.096 121 V CB -0.329 31.387 31.823 -0.179 0.000 0.724 121 V HN 0.805 nan 8.190 nan 0.000 0.467 122 E N -0.426 119.670 120.200 -0.174 0.000 2.321 122 E HA 0.638 4.945 4.350 -0.071 0.000 0.278 122 E C -1.141 175.376 176.600 -0.138 0.000 0.902 122 E CA -0.233 56.137 56.400 -0.049 0.000 0.758 122 E CB 2.400 32.163 29.700 0.104 0.000 1.213 122 E HN 0.231 nan 8.360 nan 0.000 0.426 123 T N 0.568 114.944 114.554 -0.296 0.000 2.957 123 T HA 0.178 4.485 4.350 -0.071 0.000 0.336 123 T C -1.351 172.922 174.700 -0.712 0.000 1.462 123 T CA -0.591 61.064 62.100 -0.742 0.000 1.073 123 T CB 1.126 69.623 68.868 -0.619 0.000 1.319 123 T HN 0.601 nan 8.240 nan 0.000 0.485 124 D N 1.799 121.735 120.400 -0.773 0.000 2.395 124 D HA 0.144 4.742 4.640 -0.071 0.000 0.213 124 D C 0.799 177.085 176.300 -0.024 0.000 1.110 124 D CA -0.067 53.789 54.000 -0.240 0.000 0.835 124 D CB -0.361 40.470 40.800 0.051 0.000 0.965 124 D HN 0.676 nan 8.370 nan 0.000 0.505 125 Y N 0.534 120.874 120.300 0.066 0.000 2.902 125 Y HA -0.400 4.107 4.550 -0.072 0.000 0.486 125 Y C 1.330 177.304 175.900 0.123 0.000 1.163 125 Y CA 1.708 59.938 58.100 0.217 0.000 2.765 125 Y CB -1.783 36.743 38.460 0.110 0.000 0.870 125 Y HN 0.357 nan 8.280 nan 0.000 0.536 126 D N -0.487 120.037 120.400 0.207 0.000 2.349 126 D HA 0.091 4.689 4.640 -0.071 0.000 0.214 126 D C 1.370 177.717 176.300 0.078 0.000 1.063 126 D CA 1.160 55.209 54.000 0.081 0.000 0.847 126 D CB -0.002 40.845 40.800 0.078 0.000 0.933 126 D HN 0.704 nan 8.370 nan 0.000 0.513 127 Q N -1.371 118.535 119.800 0.175 0.000 2.519 127 Q HA 0.164 4.462 4.340 -0.071 0.000 0.248 127 Q C -0.531 175.749 176.000 0.467 0.000 0.804 127 Q CA -0.044 55.917 55.803 0.263 0.000 0.979 127 Q CB 1.327 30.257 28.738 0.319 0.000 1.282 127 Q HN 0.443 nan 8.270 nan 0.000 0.558 128 Y N -1.450 119.111 120.300 0.435 0.000 2.597 128 Y HA 0.828 5.333 4.550 -0.075 0.000 0.340 128 Y C -1.877 174.200 175.900 0.295 0.000 1.097 128 Y CA -1.461 56.893 58.100 0.424 0.000 1.037 128 Y CB 1.300 39.886 38.460 0.210 0.000 1.305 128 Y HN -0.091 nan 8.280 nan 0.000 0.463 129 A N 3.025 125.808 122.820 -0.063 0.000 2.520 129 A HA 0.750 5.027 4.320 -0.071 0.000 0.298 129 A C -2.131 175.468 177.584 0.024 0.000 1.051 129 A CA -0.911 50.976 52.037 -0.249 0.000 0.690 129 A CB 1.405 20.144 19.000 -0.435 0.000 1.281 129 A HN 0.815 nan 8.150 nan 0.000 0.402 130 L N 2.137 123.356 121.223 -0.007 0.000 2.313 130 L HA 0.565 4.862 4.340 -0.071 0.000 0.283 130 L C -1.189 175.599 176.870 -0.138 0.000 1.013 130 L CA -0.745 54.062 54.840 -0.055 0.000 0.816 130 L CB 1.434 43.371 42.059 -0.204 0.000 1.236 130 L HN 0.549 nan 8.230 nan 0.000 0.419 131 L N 3.647 124.857 121.223 -0.022 0.000 2.329 131 L HA 0.458 4.755 4.340 -0.071 0.000 0.279 131 L C -0.834 176.116 176.870 0.133 0.000 1.014 131 L CA -0.273 54.574 54.840 0.011 0.000 0.814 131 L CB 1.486 43.592 42.059 0.079 0.000 1.257 131 L HN 0.300 nan 8.230 nan 0.000 0.424 132 Y N 2.100 122.404 120.300 0.007 0.000 2.331 132 Y HA 0.671 5.178 4.550 -0.072 0.000 0.334 132 Y C -0.629 175.343 175.900 0.121 0.000 0.960 132 Y CA -0.759 57.421 58.100 0.134 0.000 1.130 132 Y CB 1.732 40.333 38.460 0.235 0.000 1.164 132 Y HN 0.604 nan 8.280 nan 0.000 0.458 133 S N 6.072 121.566 115.700 -0.342 0.000 2.482 133 S HA 0.583 5.011 4.470 -0.071 0.000 0.303 133 S C -1.161 173.195 174.600 -0.406 0.000 1.091 133 S CA -0.886 57.172 58.200 -0.237 0.000 1.057 133 S CB 1.556 64.754 63.200 -0.004 0.000 1.031 133 S HN 0.645 nan 8.310 nan 0.000 0.485 134 Q N 0.899 120.601 119.800 -0.164 0.000 2.331 134 Q HA 0.454 4.751 4.340 -0.071 0.000 0.272 134 Q C -0.016 176.092 176.000 0.180 0.000 1.062 134 Q CA -0.859 54.907 55.803 -0.061 0.000 0.806 134 Q CB 2.123 30.789 28.738 -0.120 0.000 1.312 134 Q HN 0.841 nan 8.270 nan 0.000 0.431 135 G N 0.729 109.684 108.800 0.258 0.000 2.321 135 G HA2 0.083 4.000 3.960 -0.071 0.000 0.237 135 G HA3 0.083 4.000 3.960 -0.071 0.000 0.237 135 G C 0.750 175.606 174.900 -0.074 0.000 1.282 135 G CA 0.323 45.416 45.100 -0.013 0.000 0.886 135 G HN 0.652 nan 8.290 nan 0.000 0.528 136 S N 0.580 116.185 115.700 -0.159 0.000 2.520 136 S HA 0.278 4.705 4.470 -0.071 0.000 0.219 136 S C 0.567 175.105 174.600 -0.104 0.000 1.028 136 S CA 0.132 58.279 58.200 -0.088 0.000 0.921 136 S CB 0.440 63.613 63.200 -0.044 0.000 0.844 136 S HN 0.684 nan 8.310 nan 0.000 0.495 137 K N -0.041 120.260 120.400 -0.166 0.000 2.551 137 K HA 0.531 4.809 4.320 -0.071 0.000 0.269 137 K C -0.181 176.325 176.600 -0.156 0.000 0.949 137 K CA 0.185 56.397 56.287 -0.126 0.000 0.849 137 K CB 1.238 33.678 32.500 -0.101 0.000 1.411 137 K HN 0.566 nan 8.250 nan 0.000 0.432 138 G N 2.548 111.292 108.800 -0.094 0.000 2.728 138 G HA2 -0.157 3.760 3.960 -0.071 0.000 0.294 138 G HA3 -0.157 3.760 3.960 -0.071 0.000 0.294 138 G C -2.178 172.694 174.900 -0.048 0.000 1.342 138 G CA -0.452 44.606 45.100 -0.070 0.000 0.866 138 G HN 0.452 nan 8.290 nan 0.000 0.534 139 P HA 0.058 nan 4.420 nan 0.000 0.225 139 P C 1.735 179.057 177.300 0.036 0.000 1.148 139 P CA 1.770 64.889 63.100 0.032 0.000 0.779 139 P CB -0.186 31.560 31.700 0.077 0.000 0.780 140 G N -0.178 108.617 108.800 -0.008 0.000 2.848 140 G HA2 -0.155 3.763 3.960 -0.071 0.000 0.208 140 G HA3 -0.155 3.763 3.960 -0.071 0.000 0.208 140 G C 1.373 176.261 174.900 -0.021 0.000 1.152 140 G CA -0.057 45.028 45.100 -0.024 0.000 0.789 140 G HN 0.249 nan 8.290 nan 0.000 0.531 141 E N 0.487 120.656 120.200 -0.050 0.000 2.171 141 E HA -0.145 4.162 4.350 -0.071 0.000 0.197 141 E C 1.258 177.880 176.600 0.036 0.000 0.997 141 E CA 1.273 57.652 56.400 -0.036 0.000 0.810 141 E CB 0.161 29.843 29.700 -0.030 0.000 0.738 141 E HN 0.335 nan 8.360 nan 0.000 0.467 142 D N -0.683 119.763 120.400 0.077 0.000 2.350 142 D HA -0.034 4.563 4.640 -0.071 0.000 0.213 142 D C 0.045 176.421 176.300 0.126 0.000 1.031 142 D CA -0.062 53.984 54.000 0.076 0.000 0.861 142 D CB -0.002 40.834 40.800 0.060 0.000 0.926 142 D HN 0.098 nan 8.370 nan 0.000 0.520 143 F N 2.575 122.550 119.950 0.041 0.000 2.572 143 F HA 0.160 4.643 4.527 -0.073 0.000 0.370 143 F C 0.229 176.074 175.800 0.075 0.000 1.103 143 F CA -0.052 57.990 58.000 0.071 0.000 1.286 143 F CB 0.424 39.490 39.000 0.110 0.000 1.105 143 F HN -0.351 nan 8.300 nan 0.000 0.583 144 R N 6.808 126.913 120.500 -0.658 0.000 2.673 144 R HA 0.660 4.957 4.340 -0.071 0.000 0.281 144 R C -1.365 174.602 176.300 -0.556 0.000 0.991 144 R CA -1.058 54.764 56.100 -0.462 0.000 0.896 144 R CB 2.283 32.545 30.300 -0.064 0.000 1.201 144 R HN 0.856 nan 8.270 nan 0.000 0.457 145 M N 1.396 120.781 119.600 -0.359 0.000 2.413 145 M HA 0.651 5.088 4.480 -0.071 0.000 0.287 145 M C -1.928 174.379 176.300 0.012 0.000 1.186 145 M CA -0.434 54.709 55.300 -0.262 0.000 0.927 145 M CB 2.452 34.862 32.600 -0.316 0.000 1.715 145 M HN 0.803 nan 8.290 nan 0.000 0.478 146 A N 2.476 125.263 122.820 -0.054 0.000 2.342 146 A HA 0.894 5.171 4.320 -0.071 0.000 0.323 146 A C -0.940 176.756 177.584 0.186 0.000 1.125 146 A CA -0.502 51.691 52.037 0.260 0.000 0.785 146 A CB 1.525 20.751 19.000 0.378 0.000 1.221 146 A HN 0.746 nan 8.150 nan 0.000 0.463 147 T N 2.144 116.766 114.554 0.113 0.000 2.841 147 T HA 0.495 4.802 4.350 -0.071 0.000 0.283 147 T C -0.898 173.580 174.700 -0.370 0.000 1.000 147 T CA -0.325 61.654 62.100 -0.202 0.000 0.977 147 T CB 1.244 69.976 68.868 -0.228 0.000 0.979 147 T HN 0.623 nan 8.240 nan 0.000 0.446 148 L N 3.965 124.664 121.223 -0.872 0.000 2.264 148 L HA 0.573 4.871 4.340 -0.071 0.000 0.289 148 L C -1.629 174.909 176.870 -0.553 0.000 1.044 148 L CA -0.521 53.906 54.840 -0.688 0.000 0.807 148 L CB -0.045 41.397 42.059 -1.028 0.000 1.192 148 L HN 0.570 nan 8.230 nan 0.000 0.425 149 Y N 2.859 123.070 120.300 -0.147 0.000 2.387 149 Y HA 0.677 5.184 4.550 -0.072 0.000 0.336 149 Y C 0.409 176.458 175.900 0.249 0.000 1.067 149 Y CA -0.258 57.819 58.100 -0.039 0.000 1.114 149 Y CB 2.040 40.257 38.460 -0.405 0.000 1.208 149 Y HN 0.709 nan 8.280 nan 0.000 0.458 150 S N 2.427 118.512 115.700 0.641 0.000 2.536 150 S HA 0.518 4.945 4.470 -0.071 0.000 0.287 150 S C 0.278 175.284 174.600 0.676 0.000 1.101 150 S CA -1.148 57.428 58.200 0.626 0.000 0.950 150 S CB 2.158 65.577 63.200 0.366 0.000 1.056 150 S HN 0.624 nan 8.310 nan 0.000 0.481 151 R N 1.087 121.832 120.500 0.408 0.000 2.236 151 R HA 0.097 4.394 4.340 -0.071 0.000 0.208 151 R C 0.779 177.265 176.300 0.311 0.000 1.036 151 R CA 0.917 57.079 56.100 0.103 0.000 1.001 151 R CB -0.677 29.553 30.300 -0.116 0.000 0.896 151 R HN 0.927 nan 8.270 nan 0.000 0.464 152 T N -3.540 111.191 114.554 0.296 0.000 2.912 152 T HA 0.254 4.561 4.350 -0.071 0.000 0.288 152 T C 0.824 175.448 174.700 -0.126 0.000 1.030 152 T CA -0.814 61.347 62.100 0.102 0.000 1.020 152 T CB 2.608 71.488 68.868 0.020 0.000 1.056 152 T HN -0.070 nan 8.240 nan 0.000 0.480 153 Q N 0.828 120.223 119.800 -0.676 0.000 2.245 153 Q HA 0.063 4.360 4.340 -0.071 0.000 0.201 153 Q C 0.076 175.868 176.000 -0.346 0.000 0.955 153 Q CA 0.806 56.022 55.803 -0.978 0.000 0.870 153 Q CB 0.203 28.223 28.738 -1.197 0.000 0.945 153 Q HN 0.796 nan 8.270 nan 0.000 0.461 154 T N 3.775 118.194 114.554 -0.224 0.000 2.770 154 T HA 0.341 4.648 4.350 -0.071 0.000 0.297 154 T C -2.597 172.070 174.700 -0.054 0.000 0.997 154 T CA -1.454 60.579 62.100 -0.112 0.000 0.949 154 T CB 1.434 70.241 68.868 -0.102 0.000 0.941 154 T HN 0.149 nan 8.240 nan 0.000 0.457 155 P HA 0.124 nan 4.420 nan 0.000 0.271 155 P C 0.143 177.445 177.300 0.004 0.000 1.216 155 P CA -0.663 62.459 63.100 0.038 0.000 0.771 155 P CB 0.716 32.458 31.700 0.070 0.000 0.864 156 R N 2.358 122.873 120.500 0.025 0.000 2.811 156 R HA 0.139 4.437 4.340 -0.071 0.000 0.265 156 R C 1.234 177.527 176.300 -0.011 0.000 1.026 156 R CA 0.007 56.109 56.100 0.004 0.000 1.142 156 R CB -0.923 29.389 30.300 0.021 0.000 1.027 156 R HN 0.485 nan 8.270 nan 0.000 0.465 157 A N 1.862 124.664 122.820 -0.030 0.000 1.978 157 A HA -0.259 4.019 4.320 -0.071 0.000 0.220 157 A C 2.075 179.647 177.584 -0.021 0.000 1.170 157 A CA 1.776 53.785 52.037 -0.047 0.000 0.636 157 A CB -0.603 18.370 19.000 -0.046 0.000 0.810 157 A HN 0.911 nan 8.150 nan 0.000 0.448 158 E N 0.344 120.540 120.200 -0.007 0.000 2.130 158 E HA -0.214 4.093 4.350 -0.071 0.000 0.196 158 E C 1.759 178.345 176.600 -0.023 0.000 0.998 158 E CA 1.514 57.908 56.400 -0.009 0.000 0.806 158 E CB -0.610 29.090 29.700 -0.000 0.000 0.738 158 E HN 0.641 nan 8.360 nan 0.000 0.459 159 L N 0.598 121.820 121.223 -0.003 0.000 2.179 159 L HA -0.020 4.278 4.340 -0.071 0.000 0.208 159 L C 2.491 179.409 176.870 0.081 0.000 1.096 159 L CA 0.961 55.796 54.840 -0.009 0.000 0.779 159 L CB -0.396 41.713 42.059 0.083 0.000 0.922 159 L HN 0.051 nan 8.230 nan 0.000 0.443 160 K N 0.337 120.796 120.400 0.099 0.000 2.057 160 K HA -0.216 4.061 4.320 -0.071 0.000 0.207 160 K C 2.045 178.814 176.600 0.281 0.000 1.049 160 K CA 1.416 57.845 56.287 0.236 0.000 0.931 160 K CB -0.062 32.388 32.500 -0.083 0.000 0.714 160 K HN 0.072 nan 8.250 nan 0.000 0.440 161 E N 1.663 121.933 120.200 0.117 0.000 2.150 161 E HA -0.165 4.142 4.350 -0.071 0.000 0.193 161 E C 1.786 178.434 176.600 0.079 0.000 0.985 161 E CA 1.371 57.826 56.400 0.091 0.000 0.814 161 E CB 0.076 29.796 29.700 0.033 0.000 0.752 161 E HN 0.117 nan 8.360 nan 0.000 0.466 162 K N -0.929 119.489 120.400 0.031 0.000 2.057 162 K HA -0.147 4.130 4.320 -0.071 0.000 0.207 162 K C 1.930 178.606 176.600 0.126 0.000 1.049 162 K CA 1.369 57.641 56.287 -0.026 0.000 0.931 162 K CB -0.413 31.909 32.500 -0.296 0.000 0.714 162 K HN 0.180 nan 8.250 nan 0.000 0.440 163 F N 1.419 121.383 119.950 0.024 0.000 2.102 163 F HA -0.210 4.277 4.527 -0.067 0.000 0.298 163 F C 2.268 178.143 175.800 0.126 0.000 1.105 163 F CA 2.206 60.260 58.000 0.089 0.000 1.239 163 F CB -0.958 38.096 39.000 0.090 0.000 0.991 163 F HN 0.193 nan 8.300 nan 0.000 0.474 164 T N -1.351 113.205 114.554 0.004 0.000 2.904 164 T HA 0.028 4.336 4.350 -0.071 0.000 0.267 164 T C 2.170 176.806 174.700 -0.106 0.000 1.059 164 T CA 0.868 62.865 62.100 -0.171 0.000 1.137 164 T CB -1.075 67.820 68.868 0.046 0.000 0.879 164 T HN 0.281 nan 8.240 nan 0.000 0.467 165 A N 1.438 124.253 122.820 -0.007 0.000 1.865 165 A HA 0.019 4.296 4.320 -0.071 0.000 0.217 165 A C 2.059 179.642 177.584 -0.001 0.000 1.191 165 A CA 1.732 53.770 52.037 0.003 0.000 0.623 165 A CB -1.321 17.701 19.000 0.037 0.000 0.826 165 A HN 0.546 nan 8.150 nan 0.000 0.444 166 F N 0.490 120.388 119.950 -0.086 0.000 2.134 166 F HA -0.238 4.246 4.527 -0.071 0.000 0.299 166 F C 2.463 178.205 175.800 -0.095 0.000 1.097 166 F CA 1.673 59.627 58.000 -0.077 0.000 1.264 166 F CB -0.681 38.305 39.000 -0.024 0.000 1.001 166 F HN 0.307 nan 8.300 nan 0.000 0.479 167 C N 0.884 120.061 119.300 -0.204 0.000 2.429 167 C HA -0.171 4.246 4.460 -0.071 0.000 0.277 167 C C 2.773 177.699 174.990 -0.107 0.000 1.262 167 C CA 1.499 60.408 59.018 -0.181 0.000 1.733 167 C CB -1.218 26.250 27.740 -0.453 0.000 2.010 167 C HN 0.580 nan 8.230 nan 0.000 0.483 168 K N 1.357 121.668 120.400 -0.150 0.000 2.057 168 K HA -0.113 4.165 4.320 -0.071 0.000 0.207 168 K C 2.041 178.534 176.600 -0.178 0.000 1.049 168 K CA 1.677 57.891 56.287 -0.121 0.000 0.931 168 K CB -0.322 32.123 32.500 -0.090 0.000 0.714 168 K HN 0.373 nan 8.250 nan 0.000 0.440 169 A N 0.570 123.249 122.820 -0.236 0.000 2.019 169 A HA -0.105 4.173 4.320 -0.071 0.000 0.219 169 A C 1.742 179.110 177.584 -0.360 0.000 1.164 169 A CA 1.103 52.983 52.037 -0.261 0.000 0.644 169 A CB -0.192 18.658 19.000 -0.250 0.000 0.805 169 A HN 0.369 nan 8.150 nan 0.000 0.449 170 Q N -1.409 118.094 119.800 -0.495 0.000 2.280 170 Q HA 0.213 4.510 4.340 -0.071 0.000 0.201 170 Q C 0.985 176.658 176.000 -0.544 0.000 0.890 170 Q CA 0.641 56.107 55.803 -0.562 0.000 0.947 170 Q CB 0.253 28.531 28.738 -0.768 0.000 1.081 170 Q HN 0.932 nan 8.270 nan 0.000 0.502 171 G N 0.847 109.409 108.800 -0.396 0.000 2.136 171 G HA2 -0.255 3.662 3.960 -0.071 0.000 0.242 171 G HA3 -0.255 3.662 3.960 -0.071 0.000 0.242 171 G C -0.305 174.349 174.900 -0.411 0.000 0.989 171 G CA -0.323 44.558 45.100 -0.364 0.000 0.682 171 G HN 0.245 nan 8.290 nan 0.000 0.522 172 F N 2.359 122.205 119.950 -0.172 0.000 2.438 172 F HA 0.501 4.987 4.527 -0.067 0.000 0.356 172 F C 1.523 177.245 175.800 -0.131 0.000 1.099 172 F CA 0.219 58.133 58.000 -0.144 0.000 1.185 172 F CB 0.955 39.852 39.000 -0.171 0.000 1.115 172 F HN 0.191 nan 8.300 nan 0.000 0.526 173 T N -0.481 114.129 114.554 0.093 0.000 2.849 173 T HA 0.165 4.473 4.350 -0.071 0.000 0.284 173 T C 1.063 175.780 174.700 0.027 0.000 1.004 173 T CA -0.852 61.266 62.100 0.030 0.000 1.021 173 T CB 1.083 69.958 68.868 0.012 0.000 1.013 173 T HN 0.588 nan 8.240 nan 0.000 0.527 174 E N 0.813 121.016 120.200 0.006 0.000 2.150 174 E HA -0.122 4.185 4.350 -0.071 0.000 0.193 174 E C 0.981 177.582 176.600 0.002 0.000 0.985 174 E CA 0.897 57.296 56.400 -0.002 0.000 0.814 174 E CB -0.247 29.455 29.700 0.004 0.000 0.752 174 E HN 0.651 nan 8.360 nan 0.000 0.466 175 D N 0.822 121.229 120.400 0.011 0.000 2.349 175 D HA -0.036 4.562 4.640 -0.071 0.000 0.224 175 D C 1.467 177.772 176.300 0.008 0.000 1.029 175 D CA 0.858 54.866 54.000 0.013 0.000 0.879 175 D CB 0.126 40.938 40.800 0.019 0.000 0.906 175 D HN 0.288 nan 8.370 nan 0.000 0.528 176 T N -2.305 112.254 114.554 0.008 0.000 3.069 176 T HA 0.227 4.535 4.350 -0.071 0.000 0.252 176 T C 0.835 175.479 174.700 -0.093 0.000 1.053 176 T CA -0.258 61.842 62.100 -0.001 0.000 0.964 176 T CB 0.053 68.970 68.868 0.082 0.000 1.005 176 T HN -0.060 nan 8.240 nan 0.000 0.532 177 I N 3.200 123.704 120.570 -0.111 0.000 2.312 177 I HA 0.486 4.613 4.170 -0.071 0.000 0.290 177 I C -0.337 175.676 176.117 -0.173 0.000 1.008 177 I CA -1.176 59.996 61.300 -0.213 0.000 1.226 177 I CB 1.538 39.389 38.000 -0.249 0.000 1.371 177 I HN 0.120 nan 8.210 nan 0.000 0.468 178 V N 3.390 123.181 119.914 -0.206 0.000 2.735 178 V HA 0.583 4.660 4.120 -0.071 0.000 0.310 178 V C -0.855 175.039 176.094 -0.334 0.000 1.061 178 V CA -0.783 61.411 62.300 -0.178 0.000 0.913 178 V CB 1.824 33.600 31.823 -0.077 0.000 1.005 178 V HN 0.398 nan 8.190 nan 0.000 0.428 179 F N 3.677 123.652 119.950 0.041 0.000 2.404 179 F HA 0.649 5.136 4.527 -0.066 0.000 0.345 179 F C 0.282 176.065 175.800 -0.028 0.000 1.110 179 F CA -0.487 57.515 58.000 0.002 0.000 1.130 179 F CB 1.472 40.481 39.000 0.016 0.000 1.129 179 F HN 0.360 nan 8.300 nan 0.000 0.500 180 L N 5.372 126.637 121.223 0.070 0.000 2.289 180 L HA 0.422 4.720 4.340 -0.071 0.000 0.285 180 L C -2.251 174.641 176.870 0.036 0.000 1.049 180 L CA -2.057 52.788 54.840 0.009 0.000 0.804 180 L CB 0.916 42.945 42.059 -0.051 0.000 1.195 180 L HN 0.347 nan 8.230 nan 0.000 0.428 181 P HA 0.080 nan 4.420 nan 0.000 0.269 181 P C -1.021 176.300 177.300 0.035 0.000 1.209 181 P CA -0.242 62.876 63.100 0.029 0.000 0.776 181 P CB 0.576 32.289 31.700 0.023 0.000 0.876 182 Q N 0.735 120.553 119.800 0.030 0.000 2.348 182 Q HA 0.659 4.957 4.340 -0.071 0.000 0.271 182 Q C -0.303 175.717 176.000 0.034 0.000 1.067 182 Q CA -0.315 55.512 55.803 0.040 0.000 0.839 182 Q CB 2.466 31.205 28.738 0.002 0.000 1.354 182 Q HN 0.351 nan 8.270 nan 0.000 0.447 183 T N -0.704 113.884 114.554 0.057 0.000 2.864 183 T HA 0.360 4.667 4.350 -0.071 0.000 0.299 183 T C -0.860 173.875 174.700 0.058 0.000 1.166 183 T CA -0.402 61.724 62.100 0.044 0.000 1.007 183 T CB 1.128 70.026 68.868 0.049 0.000 1.219 183 T HN 0.338 nan 8.240 nan 0.000 0.506 184 D N 0.884 121.307 120.400 0.039 0.000 2.433 184 D HA 0.270 4.867 4.640 -0.071 0.000 0.211 184 D C 0.168 176.492 176.300 0.040 0.000 1.114 184 D CA 0.041 54.069 54.000 0.046 0.000 0.837 184 D CB 0.557 41.370 40.800 0.021 0.000 0.984 184 D HN 0.379 nan 8.370 nan 0.000 0.505 185 K N -0.715 119.704 120.400 0.031 0.000 2.276 185 K HA 0.135 4.412 4.320 -0.071 0.000 0.259 185 K C 0.792 177.405 176.600 0.022 0.000 1.001 185 K CA 0.081 56.380 56.287 0.020 0.000 0.927 185 K CB 0.845 33.353 32.500 0.013 0.000 0.969 185 K HN -0.001 nan 8.250 nan 0.000 0.490 186 c N -0.654 117.948 118.600 0.004 0.000 5.277 186 c HA -0.155 4.372 4.570 -0.071 0.000 0.225 186 c C -0.214 173.878 174.090 0.002 0.000 1.237 186 c CA 0.626 56.948 56.329 -0.011 0.000 1.297 186 c CB -2.787 39.710 42.510 -0.022 0.000 1.947 186 c HN 0.906 nan 8.230 nan 0.000 0.642 187 M N -1.182 118.430 119.600 0.020 0.000 2.520 187 M HA 0.593 5.030 4.480 -0.071 0.000 0.283 187 M C 0.158 176.471 176.300 0.022 0.000 1.237 187 M CA -0.262 55.052 55.300 0.023 0.000 0.885 187 M CB 1.091 33.718 32.600 0.045 0.000 1.727 187 M HN 0.062 nan 8.290 nan 0.000 0.468 188 T N 0.000 114.563 114.554 0.016 0.000 3.816 188 T HA 0.000 4.307 4.350 -0.071 0.000 0.228 188 T CA 0.000 62.105 62.100 0.008 0.000 1.349 188 T CB 0.000 68.869 68.868 0.002 0.000 0.612 188 T HN 0.000 nan 8.240 nan 0.000 0.658