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 1fdp_1_D DATA FIRST_RESID 22 DATA SEQUENCE AEAHARPYMA SVQLNXGAHL cGGVLVAEQW VLSAAHcLED GKVQVLLGAH DATA SEQUENCE SLSQPEPSKR LYDVLRAVPH PDSQPDTIDH DLLLLQLSEK ATLGXXPAVR DATA SEQUENCE PLWQRVDDVA PGTLcDVAGW GIXXXXXXXX PDSLQHVLLP VLDRATcNTH DATA SEQUENCE HDGAITERLM cAESNXXXXX XXDSGGPLVc GXXXXGVLEG VVTSGXXXXX DATA SEQUENCE XXKPGIYTRV ASYAAWIDSV LA 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.604 177.584 0.033 0.000 1.274 22 A CA 0.000 52.047 52.037 0.016 0.000 0.836 22 A CB 0.000 19.004 19.000 0.006 0.000 0.831 23 E N 0.985 121.187 120.200 0.004 0.000 2.299 23 E HA 0.316 4.663 4.350 -0.005 0.000 0.193 23 E C 0.911 177.462 176.600 -0.081 0.000 0.998 23 E CA 0.850 57.224 56.400 -0.044 0.000 0.851 23 E CB 0.097 29.773 29.700 -0.039 0.000 0.795 23 E HN 0.641 nan 8.360 nan 0.000 0.492 24 A N 1.547 124.369 122.820 0.004 0.000 2.327 24 A HA 0.362 4.679 4.320 -0.005 0.000 0.283 24 A C -0.707 177.000 177.584 0.206 0.000 1.127 24 A CA -0.315 51.743 52.037 0.034 0.000 0.810 24 A CB 0.284 19.307 19.000 0.039 0.000 1.066 24 A HN 0.026 nan 8.150 nan 0.000 0.492 25 H N 1.085 120.161 119.070 0.010 0.000 2.489 25 H HA 0.560 5.113 4.556 -0.005 0.000 0.343 25 H C 1.135 176.456 175.328 -0.012 0.000 1.086 25 H CA -0.227 55.835 56.048 0.023 0.000 1.198 25 H CB 1.829 31.619 29.762 0.048 0.000 1.490 25 H HN 0.716 nan 8.280 nan 0.000 0.504 26 A N 3.927 126.786 122.820 0.064 0.000 1.908 26 A HA -0.140 4.177 4.320 -0.005 0.000 0.218 26 A C 0.774 178.299 177.584 -0.099 0.000 1.181 26 A CA 1.265 53.282 52.037 -0.033 0.000 0.627 26 A CB -0.029 18.908 19.000 -0.105 0.000 0.818 26 A HN 0.634 nan 8.150 nan 0.000 0.445 27 R N -0.360 120.008 120.500 -0.221 0.000 2.587 27 R HA 0.239 4.576 4.340 -0.005 0.000 0.283 27 R C -2.448 173.522 176.300 -0.551 0.000 1.472 27 R CA -1.580 54.178 56.100 -0.571 0.000 1.578 27 R CB 0.673 30.521 30.300 -0.753 0.000 1.130 27 R HN 0.300 nan 8.270 nan 0.000 0.602 28 P HA -0.150 nan 4.420 nan 0.000 0.234 28 P C 0.363 177.662 177.300 -0.001 0.000 1.167 28 P CA 0.888 63.970 63.100 -0.029 0.000 0.763 28 P CB 0.024 31.761 31.700 0.062 0.000 0.835 29 Y N -3.607 116.747 120.300 0.090 0.000 2.482 29 Y HA 0.360 4.907 4.550 -0.005 0.000 0.270 29 Y C 1.052 177.017 175.900 0.109 0.000 1.152 29 Y CA -0.913 57.241 58.100 0.091 0.000 1.292 29 Y CB -0.916 37.589 38.460 0.076 0.000 1.070 29 Y HN -0.264 nan 8.280 nan 0.000 0.528 30 M N 2.236 121.741 119.600 -0.157 0.000 2.219 30 M HA 0.438 4.915 4.480 -0.005 0.000 0.353 30 M C -0.068 176.392 176.300 0.265 0.000 1.304 30 M CA -0.376 54.954 55.300 0.050 0.000 1.115 30 M CB 0.497 32.994 32.600 -0.171 0.000 1.664 30 M HN 0.417 nan 8.290 nan 0.000 0.459 31 A N 2.875 125.901 122.820 0.344 0.000 2.374 31 A HA 0.674 4.991 4.320 -0.005 0.000 0.317 31 A C -0.496 177.331 177.584 0.404 0.000 1.094 31 A CA -0.627 51.602 52.037 0.320 0.000 0.765 31 A CB 1.504 20.628 19.000 0.207 0.000 1.268 31 A HN 0.683 nan 8.150 nan 0.000 0.438 32 S N 1.280 117.105 115.700 0.208 0.000 2.474 32 S HA 0.526 4.993 4.470 -0.005 0.000 0.321 32 S C -0.712 173.924 174.600 0.061 0.000 1.080 32 S CA -0.435 57.832 58.200 0.113 0.000 1.106 32 S CB 0.390 63.415 63.200 -0.290 0.000 0.984 32 S HN 0.761 nan 8.310 nan 0.000 0.464 33 V N 6.595 126.522 119.914 0.021 0.000 2.461 33 V HA 0.402 4.519 4.120 -0.005 0.000 0.275 33 V C 0.123 176.149 176.094 -0.114 0.000 1.047 33 V CA -0.255 62.023 62.300 -0.037 0.000 0.955 33 V CB 1.079 32.875 31.823 -0.045 0.000 0.988 33 V HN 0.854 nan 8.190 nan 0.000 0.471 34 Q N 3.802 123.561 119.800 -0.068 0.000 2.413 34 Q HA 0.703 5.040 4.340 -0.005 0.000 0.276 34 Q C -1.396 174.571 176.000 -0.055 0.000 1.099 34 Q CA -1.033 54.724 55.803 -0.075 0.000 0.814 34 Q CB 3.121 31.829 28.738 -0.050 0.000 1.379 34 Q HN 0.540 nan 8.270 nan 0.000 0.436 35 L N 2.809 124.001 121.223 -0.052 0.000 2.372 35 L HA 0.451 4.788 4.340 -0.005 0.000 0.273 35 L C -1.094 175.760 176.870 -0.027 0.000 0.989 35 L CA 0.110 54.928 54.840 -0.036 0.000 0.841 35 L CB 0.766 42.804 42.059 -0.036 0.000 1.225 35 L HN 0.633 nan 8.230 nan 0.000 0.414 39 A N 0.525 123.332 122.820 -0.022 0.000 2.312 39 A HA 0.681 4.998 4.320 -0.005 0.000 0.326 39 A C -0.310 177.270 177.584 -0.007 0.000 1.172 39 A CA -0.574 51.458 52.037 -0.008 0.000 0.821 39 A CB 0.558 19.557 19.000 -0.002 0.000 1.166 39 A HN 0.584 nan 8.150 nan 0.000 0.493 40 H N 1.587 120.604 119.070 -0.087 0.000 2.964 40 H HA 0.239 4.792 4.556 -0.005 0.000 0.328 40 H C 0.347 175.656 175.328 -0.031 0.000 1.030 40 H CA 0.330 56.319 56.048 -0.098 0.000 1.445 40 H CB 0.540 30.215 29.762 -0.145 0.000 1.449 40 H HN 0.497 nan 8.280 nan 0.000 0.581 41 L N 3.805 124.663 121.223 -0.608 0.000 2.519 41 L HA 0.328 4.666 4.340 -0.005 0.000 0.194 41 L C -0.146 176.447 176.870 -0.461 0.000 1.072 41 L CA 0.852 55.463 54.840 -0.380 0.000 0.845 41 L CB 0.458 42.394 42.059 -0.205 0.000 1.138 41 L HN 0.685 nan 8.230 nan 0.000 0.487 42 c N -1.213 117.057 118.600 -0.549 0.000 3.086 42 c HA 0.728 5.295 4.570 -0.005 0.000 0.311 42 c C 0.429 174.532 174.090 0.021 0.000 1.260 42 c CA -1.065 55.140 56.329 -0.207 0.000 1.426 42 c CB 0.946 43.399 42.510 -0.095 0.000 1.826 42 c HN 0.525 nan 8.230 nan 0.000 0.474 43 G N 0.434 109.404 108.800 0.283 0.000 2.572 43 G HA2 0.620 4.577 3.960 -0.005 0.000 0.261 43 G HA3 0.620 4.577 3.960 -0.005 0.000 0.261 43 G C -0.063 174.988 174.900 0.252 0.000 1.197 43 G CA 0.454 45.812 45.100 0.430 0.000 0.870 43 G HN 1.328 nan 8.290 nan 0.000 0.548 44 G N -2.079 106.885 108.800 0.273 0.000 2.660 44 G HA2 0.562 4.519 3.960 -0.005 0.000 0.290 44 G HA3 0.562 4.519 3.960 -0.005 0.000 0.290 44 G C -1.914 173.119 174.900 0.222 0.000 1.432 44 G CA -0.417 44.798 45.100 0.191 0.000 0.807 44 G HN 0.951 nan 8.290 nan 0.000 0.485 45 V N 0.583 120.608 119.914 0.185 0.000 2.638 45 V HA 0.432 4.549 4.120 -0.005 0.000 0.306 45 V C -0.506 175.694 176.094 0.177 0.000 1.052 45 V CA -0.755 61.680 62.300 0.226 0.000 0.885 45 V CB 1.705 33.635 31.823 0.179 0.000 0.999 45 V HN 0.771 nan 8.190 nan 0.000 0.424 46 L N 6.396 127.745 121.223 0.211 0.000 2.456 46 L HA 0.257 4.594 4.340 -0.005 0.000 0.277 46 L C 0.908 177.876 176.870 0.163 0.000 1.124 46 L CA 0.696 55.634 54.840 0.163 0.000 0.880 46 L CB 1.181 43.333 42.059 0.155 0.000 1.192 46 L HN 0.645 nan 8.230 nan 0.000 0.463 47 V N 2.197 122.201 119.914 0.150 0.000 3.661 47 V HA 0.716 4.833 4.120 -0.005 0.000 0.271 47 V C 0.611 176.831 176.094 0.209 0.000 1.315 47 V CA 0.512 62.919 62.300 0.177 0.000 1.072 47 V CB -0.567 31.294 31.823 0.064 0.000 0.830 47 V HN 0.803 nan 8.190 nan 0.000 0.443 48 A N -0.279 122.661 122.820 0.200 0.000 2.594 48 A HA 0.704 5.021 4.320 -0.005 0.000 0.291 48 A C 0.357 178.041 177.584 0.166 0.000 1.105 48 A CA -0.149 52.013 52.037 0.210 0.000 0.694 48 A CB 1.375 20.557 19.000 0.303 0.000 1.291 48 A HN 0.070 nan 8.150 nan 0.000 0.410 49 E N -0.318 119.958 120.200 0.126 0.000 2.209 49 E HA -0.189 4.158 4.350 -0.005 0.000 0.196 49 E C 1.264 177.858 176.600 -0.010 0.000 0.993 49 E CA 1.810 58.244 56.400 0.056 0.000 0.819 49 E CB 0.149 29.878 29.700 0.048 0.000 0.745 49 E HN 0.585 nan 8.360 nan 0.000 0.477 50 Q N -1.295 118.519 119.800 0.022 0.000 2.135 50 Q HA 0.125 4.462 4.340 -0.005 0.000 0.222 50 Q C -1.362 174.434 176.000 -0.340 0.000 0.808 50 Q CA -0.303 55.388 55.803 -0.186 0.000 1.049 50 Q CB 0.596 29.192 28.738 -0.236 0.000 1.168 50 Q HN 0.098 nan 8.270 nan 0.000 0.483 51 W N -0.320 120.938 121.300 -0.071 0.000 2.998 51 W HA 0.555 5.211 4.660 -0.005 0.000 0.335 51 W C -1.040 175.447 176.519 -0.052 0.000 1.110 51 W CA -0.675 56.630 57.345 -0.067 0.000 1.230 51 W CB 1.589 31.006 29.460 -0.071 0.000 1.405 51 W HN -0.320 nan 8.180 nan 0.000 0.493 52 V N 4.263 124.300 119.914 0.206 0.000 2.604 52 V HA 0.461 4.578 4.120 -0.005 0.000 0.305 52 V C -0.939 175.229 176.094 0.124 0.000 1.043 52 V CA -1.048 61.331 62.300 0.131 0.000 0.888 52 V CB 1.670 33.543 31.823 0.082 0.000 0.995 52 V HN 0.375 nan 8.190 nan 0.000 0.429 53 L N 4.450 125.718 121.223 0.075 0.000 2.295 53 L HA 0.836 5.173 4.340 -0.005 0.000 0.285 53 L C 0.005 176.904 176.870 0.049 0.000 1.035 53 L CA 1.086 55.945 54.840 0.031 0.000 0.806 53 L CB 1.611 43.633 42.059 -0.062 0.000 1.214 53 L HN 0.769 nan 8.230 nan 0.000 0.426 54 S N 2.950 118.672 115.700 0.038 0.000 2.998 54 S HA 0.929 5.396 4.470 -0.005 0.000 0.321 54 S C -1.114 173.463 174.600 -0.039 0.000 1.171 54 S CA -0.120 58.088 58.200 0.012 0.000 0.882 54 S CB 0.999 64.201 63.200 0.003 0.000 1.301 54 S HN 0.997 nan 8.310 nan 0.000 0.629 55 A N 0.325 123.065 122.820 -0.133 0.000 2.295 55 A HA 0.793 5.110 4.320 -0.005 0.000 0.318 55 A C 1.002 178.415 177.584 -0.284 0.000 1.134 55 A CA 0.127 52.011 52.037 -0.256 0.000 0.827 55 A CB 0.646 19.334 19.000 -0.520 0.000 1.136 55 A HN 1.251 nan 8.150 nan 0.000 0.493 56 A N 0.673 123.374 122.820 -0.198 0.000 1.929 56 A HA -0.083 4.234 4.320 -0.005 0.000 0.216 56 A C 1.644 179.170 177.584 -0.097 0.000 1.176 56 A CA 1.538 53.516 52.037 -0.099 0.000 0.628 56 A CB -0.971 18.004 19.000 -0.040 0.000 0.816 56 A HN 1.039 nan 8.150 nan 0.000 0.444 57 H N -1.982 117.072 119.070 -0.027 0.000 2.567 57 H HA -0.004 4.549 4.556 -0.004 0.000 0.276 57 H C 1.621 176.937 175.328 -0.020 0.000 1.016 57 H CA 1.016 57.048 56.048 -0.026 0.000 1.186 57 H CB -0.666 29.073 29.762 -0.038 0.000 1.351 57 H HN 0.428 nan 8.280 nan 0.000 0.605 58 c N 0.760 119.222 118.600 -0.229 0.000 2.492 58 c HA 0.109 4.676 4.570 -0.005 0.000 0.279 58 c C 2.441 176.499 174.090 -0.053 0.000 1.335 58 c CA 0.095 56.344 56.329 -0.133 0.000 1.734 58 c CB -0.505 41.891 42.510 -0.191 0.000 2.027 58 c HN 0.525 nan 8.230 nan 0.000 0.496 59 L N 0.699 121.895 121.223 -0.044 0.000 2.685 59 L HA 0.148 4.485 4.340 -0.005 0.000 0.233 59 L C 0.771 177.641 176.870 -0.000 0.000 1.173 59 L CA 0.350 55.179 54.840 -0.018 0.000 0.961 59 L CB -0.551 41.501 42.059 -0.012 0.000 1.217 59 L HN 0.391 nan 8.230 nan 0.000 0.478 60 E N 1.242 121.449 120.200 0.011 0.000 3.057 60 E HA -0.053 4.294 4.350 -0.005 0.000 0.314 60 E C -0.329 176.280 176.600 0.015 0.000 1.433 60 E CA -0.312 56.101 56.400 0.021 0.000 1.546 60 E CB -0.314 29.410 29.700 0.039 0.000 1.224 60 E HN 0.189 nan 8.360 nan 0.000 0.483 61 D N 1.236 121.635 120.400 -0.002 0.000 3.595 61 D HA -0.108 4.529 4.640 -0.005 0.000 0.171 61 D C 0.302 176.599 176.300 -0.005 0.000 1.006 61 D CA 1.741 55.739 54.000 -0.003 0.000 0.660 61 D CB 0.413 41.212 40.800 -0.003 0.000 1.108 61 D HN 0.531 nan 8.370 nan 0.000 0.529 62 G N 1.869 110.665 108.800 -0.007 0.000 2.351 62 G HA2 0.003 3.960 3.960 -0.005 0.000 0.472 62 G HA3 0.003 3.960 3.960 -0.005 0.000 0.472 62 G C -0.869 174.024 174.900 -0.011 0.000 1.570 62 G CA -0.868 44.226 45.100 -0.009 0.000 0.921 62 G HN 0.473 nan 8.290 nan 0.000 0.674 63 K N 1.407 121.800 120.400 -0.012 0.000 2.338 63 K HA 0.448 4.765 4.320 -0.005 0.000 0.290 63 K C 0.285 176.876 176.600 -0.015 0.000 1.069 63 K CA -0.389 55.889 56.287 -0.013 0.000 0.941 63 K CB 0.692 33.183 32.500 -0.014 0.000 1.023 63 K HN 0.326 nan 8.250 nan 0.000 0.477 64 V N 5.382 125.288 119.914 -0.014 0.000 2.432 64 V HA 0.188 4.305 4.120 -0.005 0.000 0.275 64 V C -0.008 176.080 176.094 -0.009 0.000 1.043 64 V CA -0.307 61.984 62.300 -0.015 0.000 0.925 64 V CB 1.225 33.040 31.823 -0.013 0.000 0.985 64 V HN 0.819 nan 8.190 nan 0.000 0.466 65 Q N 2.827 122.623 119.800 -0.007 0.000 2.544 65 Q HA 0.742 5.079 4.340 -0.005 0.000 0.291 65 Q C -1.726 174.289 176.000 0.025 0.000 1.068 65 Q CA -0.881 54.929 55.803 0.011 0.000 0.785 65 Q CB 3.067 31.808 28.738 0.004 0.000 1.481 65 Q HN 0.489 nan 8.270 nan 0.000 0.430 66 V N 1.892 121.849 119.914 0.071 0.000 2.483 66 V HA 0.350 4.467 4.120 -0.005 0.000 0.297 66 V C -1.224 174.965 176.094 0.158 0.000 1.027 66 V CA -0.691 61.665 62.300 0.093 0.000 0.855 66 V CB 1.578 33.446 31.823 0.075 0.000 0.995 66 V HN 0.541 nan 8.190 nan 0.000 0.424 67 L N 7.000 128.284 121.223 0.101 0.000 2.257 67 L HA 0.615 4.953 4.340 -0.005 0.000 0.290 67 L C -0.675 176.285 176.870 0.150 0.000 1.044 67 L CA 0.437 55.337 54.840 0.099 0.000 0.810 67 L CB 0.597 42.648 42.059 -0.013 0.000 1.193 67 L HN 0.520 nan 8.230 nan 0.000 0.425 68 L N 4.756 126.118 121.223 0.231 0.000 2.334 68 L HA 0.612 4.949 4.340 -0.005 0.000 0.270 68 L C 1.200 178.192 176.870 0.203 0.000 1.018 68 L CA -0.540 54.435 54.840 0.225 0.000 0.811 68 L CB 1.571 43.777 42.059 0.245 0.000 1.271 68 L HN 0.815 nan 8.230 nan 0.000 0.443 69 G N 1.289 110.210 108.800 0.202 0.000 2.160 69 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.251 69 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.251 69 G C 0.111 175.186 174.900 0.292 0.000 1.008 69 G CA 0.233 45.453 45.100 0.200 0.000 0.724 69 G HN 0.906 nan 8.290 nan 0.000 0.514 70 A N -0.987 122.024 122.820 0.318 0.000 2.292 70 A HA 0.809 5.127 4.320 -0.005 0.000 0.319 70 A C 0.424 178.257 177.584 0.414 0.000 1.206 70 A CA 0.649 52.885 52.037 0.332 0.000 0.835 70 A CB 0.959 20.056 19.000 0.162 0.000 1.164 70 A HN 0.840 nan 8.150 nan 0.000 0.505 71 H N 1.962 121.143 119.070 0.185 0.000 2.393 71 H HA 0.242 4.795 4.556 -0.005 0.000 0.307 71 H C 1.097 176.559 175.328 0.224 0.000 1.038 71 H CA 1.210 57.245 56.048 -0.023 0.000 1.351 71 H CB 0.286 29.749 29.762 -0.499 0.000 1.464 71 H HN 0.615 nan 8.280 nan 0.000 0.575 72 S N 0.095 116.002 115.700 0.344 0.000 2.508 72 S HA 0.167 4.634 4.470 -0.005 0.000 0.284 72 S C 1.146 175.814 174.600 0.113 0.000 1.192 72 S CA -0.714 57.636 58.200 0.249 0.000 1.070 72 S CB 0.802 64.121 63.200 0.198 0.000 1.004 72 S HN 0.488 nan 8.310 nan 0.000 0.493 73 L N 3.810 125.023 121.223 -0.017 0.000 2.240 73 L HA -0.001 4.336 4.340 -0.005 0.000 0.211 73 L C 2.289 179.095 176.870 -0.108 0.000 1.106 73 L CA 1.278 55.982 54.840 -0.226 0.000 0.793 73 L CB -0.315 41.499 42.059 -0.408 0.000 0.927 73 L HN 0.889 nan 8.230 nan 0.000 0.446 74 S N -3.138 112.541 115.700 -0.035 0.000 2.527 74 S HA 0.105 4.572 4.470 -0.005 0.000 0.227 74 S C 0.966 175.570 174.600 0.006 0.000 1.059 74 S CA -0.505 57.684 58.200 -0.018 0.000 0.919 74 S CB 0.175 63.369 63.200 -0.010 0.000 0.805 74 S HN 0.128 nan 8.310 nan 0.000 0.500 75 Q N 3.088 122.907 119.800 0.031 0.000 2.373 75 Q HA 0.397 4.734 4.340 -0.005 0.000 0.255 75 Q C -2.587 173.438 176.000 0.041 0.000 0.980 75 Q CA -2.022 53.804 55.803 0.038 0.000 0.882 75 Q CB 0.089 28.859 28.738 0.054 0.000 1.249 75 Q HN 0.299 nan 8.270 nan 0.000 0.438 76 P HA 0.140 nan 4.420 nan 0.000 0.276 76 P C -0.967 176.361 177.300 0.048 0.000 1.230 76 P CA 0.021 63.139 63.100 0.030 0.000 0.776 76 P CB 0.868 32.578 31.700 0.016 0.000 0.888 77 E N 3.588 123.821 120.200 0.055 0.000 2.308 77 E HA 0.239 4.586 4.350 -0.005 0.000 0.275 77 E C -2.072 174.550 176.600 0.036 0.000 0.890 77 E CA -1.887 54.556 56.400 0.071 0.000 0.754 77 E CB 1.696 31.488 29.700 0.154 0.000 1.207 77 E HN 0.187 nan 8.360 nan 0.000 0.426 78 P HA -0.206 nan 4.420 nan 0.000 0.218 78 P C 1.261 178.553 177.300 -0.013 0.000 1.148 78 P CA 1.276 64.372 63.100 -0.007 0.000 0.822 78 P CB 0.212 31.902 31.700 -0.018 0.000 0.784 79 S N -1.728 113.956 115.700 -0.028 0.000 2.461 79 S HA 0.001 4.468 4.470 -0.005 0.000 0.228 79 S C 0.937 175.556 174.600 0.031 0.000 1.005 79 S CA 0.255 58.439 58.200 -0.027 0.000 0.942 79 S CB -0.730 62.396 63.200 -0.123 0.000 0.776 79 S HN 0.078 nan 8.310 nan 0.000 0.514 80 K N 1.628 122.058 120.400 0.050 0.000 2.448 80 K HA 0.290 4.607 4.320 -0.005 0.000 0.278 80 K C 0.003 176.614 176.600 0.018 0.000 1.009 80 K CA 0.291 56.614 56.287 0.061 0.000 0.995 80 K CB 0.318 32.853 32.500 0.057 0.000 0.917 80 K HN 0.337 nan 8.250 nan 0.000 0.481 81 R N 3.247 123.756 120.500 0.016 0.000 2.633 81 R HA 0.214 4.551 4.340 -0.005 0.000 0.256 81 R C -1.786 174.430 176.300 -0.140 0.000 1.131 81 R CA -0.483 55.559 56.100 -0.097 0.000 0.994 81 R CB 0.719 30.939 30.300 -0.135 0.000 1.261 81 R HN 0.478 nan 8.270 nan 0.000 0.446 82 L N 4.248 125.334 121.223 -0.228 0.000 2.357 82 L HA 0.538 4.875 4.340 -0.005 0.000 0.273 82 L C -0.968 175.685 176.870 -0.363 0.000 1.080 82 L CA -0.558 54.186 54.840 -0.161 0.000 0.803 82 L CB 0.989 42.988 42.059 -0.099 0.000 1.174 82 L HN 0.622 nan 8.230 nan 0.000 0.443 83 Y N 0.351 120.636 120.300 -0.025 0.000 2.499 83 Y HA 0.349 4.896 4.550 -0.005 0.000 0.347 83 Y C -0.145 175.731 175.900 -0.041 0.000 0.987 83 Y CA -1.078 57.002 58.100 -0.034 0.000 1.044 83 Y CB 1.597 40.034 38.460 -0.038 0.000 1.245 83 Y HN 0.467 nan 8.280 nan 0.000 0.461 84 D N 0.516 120.975 120.400 0.098 0.000 2.387 84 D HA 0.391 5.028 4.640 -0.005 0.000 0.251 84 D C -0.881 175.433 176.300 0.025 0.000 1.141 84 D CA -0.220 53.802 54.000 0.036 0.000 0.987 84 D CB 1.894 42.698 40.800 0.007 0.000 1.116 84 D HN 0.156 nan 8.370 nan 0.000 0.491 85 V N 2.225 122.133 119.914 -0.011 0.000 2.394 85 V HA 0.036 4.153 4.120 -0.005 0.000 0.282 85 V C 1.009 177.063 176.094 -0.066 0.000 1.031 85 V CA -0.413 61.858 62.300 -0.047 0.000 0.881 85 V CB 1.711 33.512 31.823 -0.035 0.000 0.982 85 V HN 0.380 nan 8.190 nan 0.000 0.451 86 L N 5.155 126.308 121.223 -0.117 0.000 2.179 86 L HA 0.242 4.579 4.340 -0.005 0.000 0.208 86 L C 1.042 177.857 176.870 -0.092 0.000 1.096 86 L CA 1.277 56.049 54.840 -0.114 0.000 0.779 86 L CB -0.451 41.503 42.059 -0.175 0.000 0.922 86 L HN 0.856 nan 8.230 nan 0.000 0.443 87 R N -1.800 118.636 120.500 -0.105 0.000 2.824 87 R HA 0.586 4.923 4.340 -0.005 0.000 0.267 87 R C -1.791 174.504 176.300 -0.008 0.000 1.035 87 R CA -0.313 55.763 56.100 -0.039 0.000 0.887 87 R CB 0.482 30.777 30.300 -0.008 0.000 1.262 87 R HN -0.176 nan 8.270 nan 0.000 0.487 88 A N 1.890 124.737 122.820 0.046 0.000 2.330 88 A HA 0.625 4.942 4.320 -0.005 0.000 0.313 88 A C -0.889 176.774 177.584 0.133 0.000 1.124 88 A CA -0.758 51.330 52.037 0.085 0.000 0.774 88 A CB 1.891 20.923 19.000 0.053 0.000 1.198 88 A HN 0.389 nan 8.150 nan 0.000 0.465 89 V N 5.585 125.621 119.914 0.203 0.000 2.284 89 V HA 0.349 4.466 4.120 -0.005 0.000 0.274 89 V C -2.263 174.023 176.094 0.320 0.000 1.023 89 V CA -1.370 61.072 62.300 0.236 0.000 0.808 89 V CB 1.002 32.961 31.823 0.228 0.000 1.035 89 V HN 0.816 nan 8.190 nan 0.000 0.445 90 P HA 0.144 nan 4.420 nan 0.000 0.276 90 P C -0.210 177.151 177.300 0.102 0.000 1.244 90 P CA -0.340 62.856 63.100 0.160 0.000 0.801 90 P CB 0.684 32.425 31.700 0.069 0.000 1.006 91 H N 3.936 122.814 119.070 -0.320 0.000 3.034 91 H HA -0.001 4.552 4.556 -0.005 0.000 0.324 91 H C -1.107 173.996 175.328 -0.376 0.000 1.015 91 H CA -0.715 54.834 56.048 -0.832 0.000 1.429 91 H CB 0.513 29.652 29.762 -1.038 0.000 1.429 91 H HN 0.235 nan 8.280 nan 0.000 0.585 92 P HA -0.136 nan 4.420 nan 0.000 0.222 92 P C 0.260 177.506 177.300 -0.091 0.000 1.142 92 P CA 1.158 64.122 63.100 -0.226 0.000 0.788 92 P CB 0.440 32.000 31.700 -0.233 0.000 0.767 93 D N -0.970 119.458 120.400 0.047 0.000 2.398 93 D HA 0.032 4.669 4.640 -0.005 0.000 0.210 93 D C 0.559 176.938 176.300 0.131 0.000 1.094 93 D CA 0.245 54.251 54.000 0.010 0.000 0.839 93 D CB 0.180 40.790 40.800 -0.318 0.000 0.963 93 D HN 0.227 nan 8.370 nan 0.000 0.506 94 S N 0.294 116.060 115.700 0.109 0.000 2.576 94 S HA 0.350 4.817 4.470 -0.005 0.000 0.276 94 S C 0.196 174.828 174.600 0.054 0.000 1.339 94 S CA -0.474 57.773 58.200 0.080 0.000 1.039 94 S CB 2.016 65.223 63.200 0.012 0.000 0.902 94 S HN 0.004 nan 8.310 nan 0.000 0.516 95 Q N 0.797 120.622 119.800 0.041 0.000 2.421 95 Q HA 0.318 4.655 4.340 -0.005 0.000 0.280 95 Q C -2.210 173.799 176.000 0.015 0.000 1.085 95 Q CA -2.220 53.599 55.803 0.026 0.000 0.807 95 Q CB 2.082 30.836 28.738 0.026 0.000 1.405 95 Q HN 0.355 nan 8.270 nan 0.000 0.419 96 P HA -0.181 nan 4.420 nan 0.000 0.218 96 P C 0.117 177.414 177.300 -0.005 0.000 1.148 96 P CA 1.516 64.623 63.100 0.012 0.000 0.822 96 P CB 0.209 31.916 31.700 0.011 0.000 0.784 97 D N -2.292 118.101 120.400 -0.011 0.000 2.349 97 D HA 0.009 4.646 4.640 -0.005 0.000 0.214 97 D C 0.432 176.710 176.300 -0.037 0.000 1.063 97 D CA 0.126 54.112 54.000 -0.024 0.000 0.847 97 D CB -0.824 39.966 40.800 -0.017 0.000 0.933 97 D HN 0.183 nan 8.370 nan 0.000 0.513 98 T N -3.174 111.356 114.554 -0.040 0.000 2.932 98 T HA 0.424 4.771 4.350 -0.005 0.000 0.289 98 T C 0.690 175.335 174.700 -0.091 0.000 1.039 98 T CA -1.012 61.050 62.100 -0.064 0.000 1.024 98 T CB 1.764 70.597 68.868 -0.059 0.000 1.090 98 T HN 0.005 nan 8.240 nan 0.000 0.496 99 I N -0.106 120.390 120.570 -0.122 0.000 3.603 99 I HA 0.104 4.271 4.170 -0.005 0.000 0.297 99 I C -0.317 175.689 176.117 -0.186 0.000 1.269 99 I CA -0.002 61.212 61.300 -0.143 0.000 1.361 99 I CB 0.000 37.910 38.000 -0.151 0.000 1.063 99 I HN 0.654 nan 8.210 nan 0.000 0.448 100 D N 1.023 121.265 120.400 -0.262 0.000 2.341 100 D HA 0.097 4.734 4.640 -0.005 0.000 0.245 100 D C 0.047 176.017 176.300 -0.551 0.000 1.106 100 D CA 0.007 53.694 54.000 -0.523 0.000 0.905 100 D CB 0.446 40.767 40.800 -0.799 0.000 1.202 100 D HN 0.352 nan 8.370 nan 0.000 0.426 101 H N -1.018 117.893 119.070 -0.265 0.000 2.713 101 H HA -0.183 4.371 4.556 -0.004 0.000 0.311 101 H C -0.323 174.716 175.328 -0.482 0.000 1.175 101 H CA 0.342 56.014 56.048 -0.626 0.000 1.143 101 H CB -1.280 28.042 29.762 -0.732 0.000 1.434 101 H HN 0.254 nan 8.280 nan 0.000 0.418 102 D N 1.205 121.441 120.400 -0.273 0.000 2.801 102 D HA 0.240 4.877 4.640 -0.005 0.000 0.232 102 D C -0.238 175.960 176.300 -0.170 0.000 1.128 102 D CA 0.058 53.973 54.000 -0.140 0.000 1.003 102 D CB -0.152 40.637 40.800 -0.018 0.000 1.110 102 D HN 0.449 nan 8.370 nan 0.000 0.477 103 L N 1.334 122.420 121.223 -0.229 0.000 2.354 103 L HA 0.576 4.913 4.340 -0.005 0.000 0.269 103 L C -0.845 176.036 176.870 0.018 0.000 1.005 103 L CA -1.317 53.447 54.840 -0.127 0.000 0.819 103 L CB 2.188 44.151 42.059 -0.159 0.000 1.311 103 L HN 0.029 nan 8.230 nan 0.000 0.423 104 L N 3.261 124.545 121.223 0.100 0.000 2.438 104 L HA 0.571 4.908 4.340 -0.005 0.000 0.270 104 L C -1.644 175.335 176.870 0.182 0.000 0.972 104 L CA -0.051 54.885 54.840 0.160 0.000 0.831 104 L CB 1.823 43.912 42.059 0.050 0.000 1.273 104 L HN 0.439 nan 8.230 nan 0.000 0.405 105 L N 6.111 127.478 121.223 0.239 0.000 2.305 105 L HA 0.546 4.883 4.340 -0.005 0.000 0.284 105 L C -0.988 176.077 176.870 0.326 0.000 1.013 105 L CA -0.464 54.502 54.840 0.210 0.000 0.819 105 L CB 1.496 43.549 42.059 -0.010 0.000 1.227 105 L HN 0.568 nan 8.230 nan 0.000 0.417 106 L N 4.111 125.497 121.223 0.271 0.000 2.296 106 L HA 0.465 4.802 4.340 -0.005 0.000 0.286 106 L C -0.188 176.631 176.870 -0.086 0.000 1.023 106 L CA -0.345 54.558 54.840 0.105 0.000 0.812 106 L CB 1.694 43.776 42.059 0.038 0.000 1.223 106 L HN 0.577 nan 8.230 nan 0.000 0.421 107 Q N 3.503 123.018 119.800 -0.475 0.000 2.278 107 Q HA 0.514 4.851 4.340 -0.005 0.000 0.257 107 Q C -0.980 174.707 176.000 -0.521 0.000 0.928 107 Q CA -0.679 54.502 55.803 -1.036 0.000 0.932 107 Q CB 1.354 29.192 28.738 -1.501 0.000 1.221 107 Q HN 0.559 nan 8.270 nan 0.000 0.434 108 L N 2.075 123.021 121.223 -0.462 0.000 2.436 108 L HA 0.136 4.473 4.340 -0.005 0.000 0.265 108 L C 1.616 178.373 176.870 -0.187 0.000 1.168 108 L CA -0.274 54.404 54.840 -0.269 0.000 0.815 108 L CB 0.831 42.663 42.059 -0.377 0.000 1.109 108 L HN 0.830 nan 8.230 nan 0.000 0.462 109 S N -0.087 115.591 115.700 -0.038 0.000 2.465 109 S HA -0.125 4.342 4.470 -0.005 0.000 0.241 109 S C 0.327 174.924 174.600 -0.005 0.000 1.000 109 S CA 0.947 59.140 58.200 -0.013 0.000 0.964 109 S CB -0.654 62.569 63.200 0.040 0.000 0.763 109 S HN 0.823 nan 8.310 nan 0.000 0.512 110 E N -0.855 119.355 120.200 0.017 0.000 2.416 110 E HA 0.380 4.727 4.350 -0.005 0.000 0.280 110 E C -1.478 175.100 176.600 -0.037 0.000 1.055 110 E CA -1.243 55.165 56.400 0.014 0.000 0.825 110 E CB 0.619 30.370 29.700 0.085 0.000 1.312 110 E HN -0.079 nan 8.360 nan 0.000 0.452 111 K N 0.624 121.007 120.400 -0.029 0.000 2.489 111 K HA 0.199 4.516 4.320 -0.005 0.000 0.278 111 K C -0.190 176.388 176.600 -0.037 0.000 1.000 111 K CA 0.487 56.745 56.287 -0.047 0.000 1.012 111 K CB 0.561 33.059 32.500 -0.003 0.000 0.903 111 K HN 0.564 nan 8.250 nan 0.000 0.485 112 A N 3.414 126.155 122.820 -0.131 0.000 2.462 112 A HA 0.108 4.425 4.320 -0.005 0.000 0.243 112 A C -0.136 177.476 177.584 0.046 0.000 1.076 112 A CA -0.019 51.951 52.037 -0.113 0.000 0.773 112 A CB 0.302 19.189 19.000 -0.188 0.000 1.010 112 A HN 0.701 nan 8.150 nan 0.000 0.493 113 T N 3.747 118.380 114.554 0.132 0.000 2.727 113 T HA 0.401 4.748 4.350 -0.005 0.000 0.295 113 T C 0.176 174.919 174.700 0.073 0.000 0.915 113 T CA 0.158 62.315 62.100 0.095 0.000 1.066 113 T CB -0.349 68.578 68.868 0.099 0.000 0.891 113 T HN 0.408 nan 8.240 nan 0.000 0.516 114 L N 3.137 124.392 121.223 0.052 0.000 2.397 114 L HA 0.701 5.038 4.340 -0.005 0.000 0.271 114 L C 1.039 177.931 176.870 0.036 0.000 1.148 114 L CA -0.222 54.646 54.840 0.047 0.000 0.825 114 L CB 0.587 42.672 42.059 0.043 0.000 1.117 114 L HN 0.780 nan 8.230 nan 0.000 0.456 119 A N -0.035 122.757 122.820 -0.048 0.000 2.469 119 A HA 0.592 4.909 4.320 -0.005 0.000 0.245 119 A C -0.011 177.588 177.584 0.025 0.000 1.221 119 A CA 0.244 52.235 52.037 -0.077 0.000 0.946 119 A CB 0.809 19.602 19.000 -0.346 0.000 1.049 119 A HN 0.013 nan 8.150 nan 0.000 0.529 120 V N 1.334 121.273 119.914 0.042 0.000 2.559 120 V HA 0.480 4.597 4.120 -0.005 0.000 0.289 120 V C -1.044 175.098 176.094 0.080 0.000 1.036 120 V CA -0.532 61.813 62.300 0.076 0.000 0.887 120 V CB 1.295 33.167 31.823 0.081 0.000 1.022 120 V HN 0.496 nan 8.190 nan 0.000 0.442 121 R N 4.239 124.804 120.500 0.109 0.000 2.535 121 R HA 0.462 4.799 4.340 -0.005 0.000 0.274 121 R C -3.131 173.265 176.300 0.160 0.000 1.090 121 R CA -1.773 54.396 56.100 0.115 0.000 0.930 121 R CB 2.782 33.147 30.300 0.109 0.000 1.223 121 R HN 0.336 nan 8.270 nan 0.000 0.441 122 P HA 0.030 nan 4.420 nan 0.000 0.268 122 P C -0.559 176.824 177.300 0.139 0.000 1.208 122 P CA -0.316 62.874 63.100 0.149 0.000 0.777 122 P CB 0.660 32.434 31.700 0.123 0.000 0.875 123 L N 2.717 124.007 121.223 0.111 0.000 2.727 123 L HA 0.735 5.072 4.340 -0.005 0.000 0.210 123 L C -1.096 175.793 176.870 0.032 0.000 1.934 123 L CA 0.061 54.890 54.840 -0.018 0.000 2.874 123 L CB 0.483 42.339 42.059 -0.337 0.000 2.806 123 L HN 0.541 nan 8.230 nan 0.000 0.676 124 W N -0.290 120.980 121.300 -0.050 0.000 3.275 124 W HA 0.366 5.023 4.660 -0.005 0.000 0.306 124 W C -1.466 175.039 176.519 -0.023 0.000 1.259 124 W CA -0.926 56.394 57.345 -0.041 0.000 1.194 124 W CB 0.682 30.128 29.460 -0.023 0.000 1.375 124 W HN 0.419 nan 8.180 nan 0.000 0.564 125 Q N 2.598 122.533 119.800 0.225 0.000 2.262 125 Q HA 0.180 4.517 4.340 -0.005 0.000 0.272 125 Q C 0.879 176.935 176.000 0.093 0.000 1.076 125 Q CA 0.887 56.740 55.803 0.083 0.000 0.905 125 Q CB 0.771 29.578 28.738 0.115 0.000 1.182 125 Q HN 0.495 nan 8.270 nan 0.000 0.390 126 R N 2.218 122.609 120.500 -0.181 0.000 2.282 126 R HA 0.201 4.538 4.340 -0.005 0.000 0.195 126 R C -0.226 176.053 176.300 -0.034 0.000 0.909 126 R CA 0.038 56.029 56.100 -0.183 0.000 1.039 126 R CB 0.809 30.847 30.300 -0.437 0.000 1.015 126 R HN 0.321 nan 8.270 nan 0.000 0.513 127 V N 2.732 122.625 119.914 -0.036 0.000 2.368 127 V HA 0.030 4.147 4.120 -0.005 0.000 0.266 127 V C -0.243 175.862 176.094 0.019 0.000 1.045 127 V CA -0.656 61.636 62.300 -0.014 0.000 0.899 127 V CB 1.088 32.893 31.823 -0.030 0.000 1.006 127 V HN 0.030 nan 8.190 nan 0.000 0.470 128 D N 4.107 124.522 120.400 0.026 0.000 2.358 128 D HA 0.131 4.768 4.640 -0.005 0.000 0.258 128 D C -0.430 175.880 176.300 0.017 0.000 1.223 128 D CA 0.122 54.140 54.000 0.031 0.000 0.886 128 D CB 0.646 41.459 40.800 0.022 0.000 1.120 128 D HN 0.475 nan 8.370 nan 0.000 0.482 129 D N 1.970 122.377 120.400 0.013 0.000 2.198 129 D HA 0.241 4.878 4.640 -0.005 0.000 0.247 129 D C -0.275 176.030 176.300 0.007 0.000 1.010 129 D CA -0.592 53.417 54.000 0.014 0.000 0.880 129 D CB 1.971 42.777 40.800 0.011 0.000 1.209 129 D HN 0.053 nan 8.370 nan 0.000 0.451 130 V N 1.745 121.662 119.914 0.005 0.000 2.508 130 V HA 0.305 4.422 4.120 -0.005 0.000 0.281 130 V C 0.780 176.870 176.094 -0.007 0.000 1.041 130 V CA -0.742 61.555 62.300 -0.005 0.000 1.016 130 V CB 0.724 32.537 31.823 -0.016 0.000 0.984 130 V HN 0.696 nan 8.190 nan 0.000 0.478 131 A N 8.467 131.282 122.820 -0.008 0.000 2.567 131 A HA 0.341 4.658 4.320 -0.005 0.000 0.240 131 A C -2.081 175.497 177.584 -0.009 0.000 1.053 131 A CA -0.710 51.323 52.037 -0.006 0.000 0.755 131 A CB -0.512 18.484 19.000 -0.007 0.000 0.978 131 A HN 0.703 nan 8.150 nan 0.000 0.507 132 P HA 0.268 nan 4.420 nan 0.000 0.266 132 P C 1.159 178.454 177.300 -0.009 0.000 1.195 132 P CA 1.597 64.693 63.100 -0.008 0.000 0.768 132 P CB 0.683 32.381 31.700 -0.003 0.000 0.838 133 G N 1.241 110.033 108.800 -0.012 0.000 2.241 133 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.244 133 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.244 133 G C 0.248 175.140 174.900 -0.013 0.000 0.998 133 G CA 0.127 45.220 45.100 -0.011 0.000 0.621 133 G HN 0.624 nan 8.290 nan 0.000 0.519 134 T N 2.272 116.816 114.554 -0.016 0.000 2.902 134 T HA 0.454 4.801 4.350 -0.005 0.000 0.301 134 T C 0.698 175.384 174.700 -0.024 0.000 1.012 134 T CA 0.079 62.168 62.100 -0.018 0.000 1.151 134 T CB 1.282 70.137 68.868 -0.022 0.000 0.946 134 T HN 0.336 nan 8.240 nan 0.000 0.542 135 L N 3.579 124.792 121.223 -0.017 0.000 2.278 135 L HA 0.286 4.623 4.340 -0.005 0.000 0.287 135 L C 0.019 176.876 176.870 -0.022 0.000 1.072 135 L CA -0.608 54.222 54.840 -0.016 0.000 0.819 135 L CB 0.274 42.331 42.059 -0.004 0.000 1.176 135 L HN 0.758 nan 8.230 nan 0.000 0.435 136 c N 2.089 120.666 118.600 -0.039 0.000 2.454 136 c HA 0.289 4.856 4.570 -0.005 0.000 0.336 136 c C 0.254 174.327 174.090 -0.028 0.000 1.189 136 c CA -0.897 55.402 56.329 -0.049 0.000 1.877 136 c CB 1.598 44.047 42.510 -0.101 0.000 2.348 136 c HN 0.674 nan 8.230 nan 0.000 0.508 137 D N 0.847 121.245 120.400 -0.004 0.000 2.295 137 D HA 0.465 5.102 4.640 -0.005 0.000 0.248 137 D C -0.847 175.477 176.300 0.040 0.000 1.154 137 D CA 0.139 54.163 54.000 0.041 0.000 0.857 137 D CB 0.795 41.632 40.800 0.062 0.000 1.117 137 D HN 0.279 nan 8.370 nan 0.000 0.468 138 V N 3.457 123.406 119.914 0.058 0.000 2.378 138 V HA 0.714 4.831 4.120 -0.005 0.000 0.288 138 V C 0.097 176.241 176.094 0.083 0.000 1.016 138 V CA -0.646 61.700 62.300 0.077 0.000 0.840 138 V CB 1.022 32.904 31.823 0.098 0.000 0.994 138 V HN 0.731 nan 8.190 nan 0.000 0.431 139 A N 3.782 126.642 122.820 0.066 0.000 2.355 139 A HA 1.060 5.377 4.320 -0.005 0.000 0.324 139 A C 0.113 177.633 177.584 -0.107 0.000 1.117 139 A CA -0.005 52.013 52.037 -0.032 0.000 0.785 139 A CB 2.004 20.952 19.000 -0.087 0.000 1.254 139 A HN 1.350 nan 8.150 nan 0.000 0.453 140 G N -0.277 108.362 108.800 -0.269 0.000 2.349 140 G HA2 0.462 4.419 3.960 -0.005 0.000 0.294 140 G HA3 0.462 4.419 3.960 -0.005 0.000 0.294 140 G C -1.756 172.887 174.900 -0.428 0.000 1.380 140 G CA -0.716 44.217 45.100 -0.279 0.000 0.811 140 G HN 0.630 nan 8.290 nan 0.000 0.519 141 W N 0.380 121.617 121.300 -0.105 0.000 2.391 141 W HA 0.493 5.150 4.660 -0.005 0.000 0.311 141 W C 1.052 177.508 176.519 -0.104 0.000 1.087 141 W CA 0.870 58.098 57.345 -0.196 0.000 1.209 141 W CB 1.342 30.524 29.460 -0.464 0.000 1.273 141 W HN 1.784 nan 8.180 nan 0.000 0.482 142 G N 2.184 111.039 108.800 0.092 0.000 2.176 142 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.253 142 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.253 142 G C 0.215 175.145 174.900 0.049 0.000 0.979 142 G CA 0.236 45.381 45.100 0.075 0.000 0.641 142 G HN 0.607 nan 8.290 nan 0.000 0.530 153 D N -0.025 120.420 120.400 0.075 0.000 2.440 153 D HA 0.444 5.081 4.640 -0.005 0.000 0.269 153 D C 0.560 176.959 176.300 0.164 0.000 1.249 153 D CA -0.450 53.609 54.000 0.098 0.000 1.055 153 D CB 0.381 41.226 40.800 0.074 0.000 1.104 153 D HN 0.255 nan 8.370 nan 0.000 0.561 154 S N -0.257 115.518 115.700 0.124 0.000 2.603 154 S HA 0.210 4.677 4.470 -0.005 0.000 0.268 154 S C -0.051 174.453 174.600 -0.160 0.000 1.317 154 S CA -1.016 57.207 58.200 0.039 0.000 1.012 154 S CB 0.463 63.744 63.200 0.136 0.000 0.926 154 S HN 0.436 nan 8.310 nan 0.000 0.539 155 L N 1.858 122.754 121.223 -0.545 0.000 2.485 155 L HA 0.220 4.557 4.340 -0.005 0.000 0.275 155 L C 0.038 176.603 176.870 -0.509 0.000 1.207 155 L CA 0.790 55.093 54.840 -0.894 0.000 0.855 155 L CB 0.147 41.574 42.059 -1.055 0.000 1.114 155 L HN 0.792 nan 8.230 nan 0.000 0.485 156 Q N 3.419 122.972 119.800 -0.412 0.000 2.351 156 Q HA 0.600 4.937 4.340 -0.005 0.000 0.273 156 Q C -1.450 174.481 176.000 -0.116 0.000 1.077 156 Q CA -0.818 54.860 55.803 -0.208 0.000 0.843 156 Q CB 2.169 30.809 28.738 -0.163 0.000 1.367 156 Q HN 0.859 nan 8.270 nan 0.000 0.449 157 H N -2.481 116.502 119.070 -0.145 0.000 3.046 157 H HA 0.717 5.271 4.556 -0.004 0.000 0.363 157 H C -1.291 174.006 175.328 -0.052 0.000 1.203 157 H CA -1.139 54.849 56.048 -0.100 0.000 1.169 157 H CB 1.212 30.915 29.762 -0.100 0.000 1.851 157 H HN 0.508 nan 8.280 nan 0.000 0.546 158 V N 0.527 120.446 119.914 0.010 0.000 3.078 158 V HA 0.580 4.697 4.120 -0.005 0.000 0.311 158 V C -1.058 175.063 176.094 0.045 0.000 1.138 158 V CA -1.201 61.087 62.300 -0.020 0.000 1.007 158 V CB 2.070 33.877 31.823 -0.025 0.000 1.045 158 V HN 0.809 nan 8.190 nan 0.000 0.432 159 L N 3.535 124.775 121.223 0.029 0.000 2.272 159 L HA 0.621 4.958 4.340 -0.005 0.000 0.289 159 L C -0.765 176.109 176.870 0.007 0.000 1.032 159 L CA -0.340 54.516 54.840 0.027 0.000 0.810 159 L CB 1.376 43.452 42.059 0.028 0.000 1.205 159 L HN 0.542 nan 8.230 nan 0.000 0.422 160 L N 5.595 126.815 121.223 -0.005 0.000 2.362 160 L HA 0.605 4.942 4.340 -0.005 0.000 0.271 160 L C -2.351 174.504 176.870 -0.025 0.000 1.002 160 L CA -1.931 52.903 54.840 -0.009 0.000 0.818 160 L CB 2.618 44.676 42.059 -0.001 0.000 1.298 160 L HN 0.342 nan 8.230 nan 0.000 0.420 161 P HA 0.166 nan 4.420 nan 0.000 0.284 161 P C -0.553 176.727 177.300 -0.032 0.000 1.253 161 P CA -0.374 62.712 63.100 -0.023 0.000 0.800 161 P CB 1.614 33.305 31.700 -0.014 0.000 0.961 162 V N 4.366 124.256 119.914 -0.039 0.000 2.637 162 V HA 0.023 4.140 4.120 -0.005 0.000 0.296 162 V C 0.966 177.045 176.094 -0.024 0.000 1.046 162 V CA 0.046 62.322 62.300 -0.040 0.000 1.066 162 V CB 0.321 32.119 31.823 -0.041 0.000 0.968 162 V HN 0.424 nan 8.190 nan 0.000 0.483 163 L N 3.955 125.166 121.223 -0.019 0.000 2.307 163 L HA 0.359 4.696 4.340 -0.005 0.000 0.282 163 L C 0.332 177.197 176.870 -0.010 0.000 1.051 163 L CA -0.168 54.656 54.840 -0.026 0.000 0.804 163 L CB 1.466 43.494 42.059 -0.052 0.000 1.197 163 L HN 0.826 nan 8.230 nan 0.000 0.431 164 D N 2.113 122.508 120.400 -0.008 0.000 2.455 164 D HA -0.023 4.614 4.640 -0.005 0.000 0.241 164 D C 1.299 177.607 176.300 0.014 0.000 1.138 164 D CA 0.114 54.117 54.000 0.005 0.000 0.877 164 D CB 0.846 41.651 40.800 0.008 0.000 1.187 164 D HN 0.453 nan 8.370 nan 0.000 0.451 165 R N 3.132 123.644 120.500 0.020 0.000 2.094 165 R HA -0.239 4.099 4.340 -0.005 0.000 0.239 165 R C 1.977 178.299 176.300 0.037 0.000 1.137 165 R CA 1.772 57.890 56.100 0.030 0.000 0.943 165 R CB -0.476 29.840 30.300 0.026 0.000 0.850 165 R HN 0.656 nan 8.270 nan 0.000 0.433 166 A N -0.198 122.642 122.820 0.032 0.000 1.908 166 A HA -0.162 4.155 4.320 -0.005 0.000 0.218 166 A C 2.202 179.817 177.584 0.052 0.000 1.181 166 A CA 2.134 54.193 52.037 0.037 0.000 0.627 166 A CB -0.960 18.057 19.000 0.029 0.000 0.818 166 A HN 0.497 nan 8.150 nan 0.000 0.445 167 T N -1.211 113.373 114.554 0.049 0.000 2.746 167 T HA -0.201 4.146 4.350 -0.005 0.000 0.267 167 T C 1.919 176.678 174.700 0.099 0.000 1.039 167 T CA 1.491 63.634 62.100 0.071 0.000 1.142 167 T CB -0.759 68.133 68.868 0.040 0.000 0.866 167 T HN 0.614 nan 8.240 nan 0.000 0.444 168 c N 2.143 120.774 118.600 0.051 0.000 2.432 168 c HA 0.072 4.640 4.570 -0.005 0.000 0.282 168 c C 1.422 175.604 174.090 0.152 0.000 1.388 168 c CA 0.141 56.508 56.329 0.064 0.000 1.777 168 c CB -1.478 41.069 42.510 0.063 0.000 1.882 168 c HN 0.345 nan 8.230 nan 0.000 0.520 169 N N 1.107 119.877 118.700 0.117 0.000 3.259 169 N HA 0.034 4.771 4.740 -0.005 0.000 0.308 169 N C 1.167 176.737 175.510 0.099 0.000 1.334 169 N CA 0.538 53.655 53.050 0.111 0.000 1.202 169 N CB -0.226 38.302 38.487 0.070 0.000 1.485 169 N HN 0.548 nan 8.380 nan 0.000 0.549 170 T N -0.613 113.844 114.554 -0.160 0.000 8.670 170 T HA -0.320 4.027 4.350 -0.005 0.000 0.394 170 T C 1.064 175.523 174.700 -0.401 0.000 1.374 170 T CA 1.874 63.795 62.100 -0.297 0.000 2.446 170 T CB -0.257 68.359 68.868 -0.421 0.000 2.961 170 T HN 0.550 nan 8.240 nan 0.000 1.274 171 H N -1.346 117.669 119.070 -0.092 0.000 3.500 171 H HA 0.328 4.882 4.556 -0.003 0.000 0.231 171 H C 1.457 176.609 175.328 -0.294 0.000 1.357 171 H CA 0.827 56.760 56.048 -0.191 0.000 1.785 171 H CB -0.246 29.451 29.762 -0.109 0.000 1.552 171 H HN 0.343 nan 8.280 nan 0.000 0.522 172 H N 1.000 120.158 119.070 0.146 0.000 2.581 172 H HA 0.083 4.637 4.556 -0.003 0.000 0.275 172 H C -0.330 175.020 175.328 0.038 0.000 1.126 172 H CA -0.208 55.880 56.048 0.066 0.000 1.097 172 H CB 0.302 30.093 29.762 0.049 0.000 1.626 172 H HN 0.452 nan 8.280 nan 0.000 0.565 173 D N 1.482 121.954 120.400 0.120 0.000 2.755 173 D HA -0.172 4.465 4.640 -0.005 0.000 0.227 173 D C 1.095 177.435 176.300 0.066 0.000 1.211 173 D CA 1.304 55.346 54.000 0.070 0.000 0.663 173 D CB -1.205 39.623 40.800 0.046 0.000 0.983 173 D HN 0.838 nan 8.370 nan 0.000 0.407 174 G N -0.200 108.643 108.800 0.071 0.000 2.249 174 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.273 174 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.273 174 G C 0.971 175.891 174.900 0.033 0.000 1.036 174 G CA 0.643 45.771 45.100 0.046 0.000 0.824 174 G HN 0.959 nan 8.290 nan 0.000 0.504 175 A N -0.729 122.115 122.820 0.041 0.000 2.252 175 A HA 0.581 4.898 4.320 -0.005 0.000 0.213 175 A C 1.042 178.604 177.584 -0.036 0.000 1.188 175 A CA 0.349 52.383 52.037 -0.005 0.000 0.863 175 A CB 0.244 19.233 19.000 -0.018 0.000 0.893 175 A HN 0.548 nan 8.150 nan 0.000 0.495 176 I N 2.854 123.419 120.570 -0.008 0.000 2.322 176 I HA 0.162 4.329 4.170 -0.005 0.000 0.292 176 I C 1.036 177.149 176.117 -0.008 0.000 1.060 176 I CA 0.156 61.445 61.300 -0.017 0.000 1.309 176 I CB -0.370 37.640 38.000 0.016 0.000 1.415 176 I HN 0.282 nan 8.210 nan 0.000 0.492 177 T N 2.117 116.659 114.554 -0.021 0.000 2.810 177 T HA 0.221 4.568 4.350 -0.005 0.000 0.277 177 T C 1.129 175.828 174.700 -0.003 0.000 0.973 177 T CA -0.502 61.589 62.100 -0.015 0.000 0.949 177 T CB 1.032 69.881 68.868 -0.030 0.000 1.075 177 T HN 0.696 nan 8.240 nan 0.000 0.537 178 E N -0.157 120.041 120.200 -0.005 0.000 2.418 178 E HA -0.078 4.269 4.350 -0.005 0.000 0.197 178 E C 1.638 178.240 176.600 0.003 0.000 1.026 178 E CA 0.366 56.766 56.400 -0.001 0.000 0.862 178 E CB -0.143 29.552 29.700 -0.009 0.000 0.799 178 E HN 0.627 nan 8.360 nan 0.000 0.518 179 R N 0.565 121.068 120.500 0.005 0.000 2.334 179 R HA 0.317 4.654 4.340 -0.005 0.000 0.216 179 R C 0.117 176.478 176.300 0.101 0.000 0.905 179 R CA 0.021 56.145 56.100 0.039 0.000 1.064 179 R CB 0.251 30.566 30.300 0.026 0.000 1.046 179 R HN 0.163 nan 8.270 nan 0.000 0.508 180 L N 1.115 122.372 121.223 0.056 0.000 2.301 180 L HA 0.627 4.964 4.340 -0.005 0.000 0.264 180 L C -0.277 176.633 176.870 0.067 0.000 1.016 180 L CA -1.253 53.622 54.840 0.058 0.000 0.821 180 L CB 2.084 44.147 42.059 0.006 0.000 1.346 180 L HN -0.026 nan 8.230 nan 0.000 0.429 181 M N -0.202 119.458 119.600 0.101 0.000 2.618 181 M HA 0.724 5.201 4.480 -0.005 0.000 0.281 181 M C -1.797 174.598 176.300 0.159 0.000 1.267 181 M CA -0.523 54.837 55.300 0.100 0.000 0.845 181 M CB 2.307 34.953 32.600 0.078 0.000 1.732 181 M HN 0.497 nan 8.290 nan 0.000 0.461 182 c N 1.283 119.957 118.600 0.123 0.000 2.667 182 c HA 1.055 5.622 4.570 -0.005 0.000 0.323 182 c C -0.083 174.071 174.090 0.107 0.000 1.214 182 c CA -0.220 56.207 56.329 0.162 0.000 1.721 182 c CB 1.535 44.109 42.510 0.107 0.000 2.275 182 c HN 1.051 nan 8.230 nan 0.000 0.491 183 A N 0.620 123.535 122.820 0.158 0.000 2.594 183 A HA 0.728 5.045 4.320 -0.005 0.000 0.291 183 A C -1.077 176.558 177.584 0.086 0.000 1.105 183 A CA -0.371 51.708 52.037 0.070 0.000 0.694 183 A CB 0.642 19.635 19.000 -0.011 0.000 1.291 183 A HN 0.763 nan 8.150 nan 0.000 0.410 184 E N 1.288 121.508 120.200 0.034 0.000 2.502 184 E HA 0.137 4.484 4.350 -0.005 0.000 0.261 184 E C 0.854 177.495 176.600 0.068 0.000 0.974 184 E CA 0.485 56.900 56.400 0.026 0.000 0.936 184 E CB 0.766 30.474 29.700 0.013 0.000 0.926 184 E HN 0.710 nan 8.360 nan 0.000 0.459 185 S N 3.345 119.079 115.700 0.058 0.000 2.576 185 S HA 0.141 4.608 4.470 -0.005 0.000 0.272 185 S C 0.219 174.857 174.600 0.062 0.000 1.352 185 S CA -0.300 57.943 58.200 0.072 0.000 1.021 185 S CB 0.617 63.849 63.200 0.053 0.000 0.887 185 S HN 0.698 nan 8.310 nan 0.000 0.542 195 S N -2.192 113.607 115.700 0.166 0.000 2.679 195 S HA 0.445 4.912 4.470 -0.005 0.000 0.258 195 S C 0.744 175.456 174.600 0.186 0.000 1.068 195 S CA 0.401 58.705 58.200 0.174 0.000 1.115 195 S CB 0.632 63.933 63.200 0.167 0.000 1.078 195 S HN 0.631 nan 8.310 nan 0.000 0.603 196 G N 0.758 109.620 108.800 0.104 0.000 4.765 196 G HA2 0.446 4.403 3.960 -0.005 0.000 0.276 196 G HA3 0.446 4.403 3.960 -0.005 0.000 0.276 196 G C 0.330 175.291 174.900 0.102 0.000 0.986 196 G CA 0.144 45.266 45.100 0.037 0.000 0.755 196 G HN 0.460 nan 8.290 nan 0.000 0.391 197 G N 1.196 110.084 108.800 0.146 0.000 2.483 197 G HA2 0.524 4.481 3.960 -0.005 0.000 0.248 197 G HA3 0.524 4.481 3.960 -0.005 0.000 0.248 197 G C -2.180 172.839 174.900 0.199 0.000 1.248 197 G CA -0.818 44.388 45.100 0.176 0.000 0.838 197 G HN 0.100 nan 8.290 nan 0.000 0.566 198 P HA 0.242 nan 4.420 nan 0.000 0.276 198 P C -0.711 176.680 177.300 0.152 0.000 1.252 198 P CA -0.495 62.703 63.100 0.163 0.000 0.802 198 P CB 1.609 33.402 31.700 0.155 0.000 1.035 199 L N 1.614 122.875 121.223 0.063 0.000 2.388 199 L HA 0.367 4.704 4.340 -0.005 0.000 0.267 199 L C -1.179 175.650 176.870 -0.068 0.000 0.995 199 L CA -0.720 54.064 54.840 -0.092 0.000 0.864 199 L CB 1.217 43.045 42.059 -0.386 0.000 1.216 199 L HN 0.005 nan 8.230 nan 0.000 0.430 200 V N 3.529 123.414 119.914 -0.048 0.000 2.398 200 V HA 0.438 4.555 4.120 -0.005 0.000 0.286 200 V C -0.412 175.654 176.094 -0.047 0.000 1.026 200 V CA -0.477 61.788 62.300 -0.057 0.000 0.868 200 V CB 1.425 33.204 31.823 -0.073 0.000 0.982 200 V HN 0.806 nan 8.190 nan 0.000 0.443 201 c N 4.048 122.621 118.600 -0.045 0.000 2.364 201 c HA 0.877 5.444 4.570 -0.005 0.000 0.324 201 c C 0.923 174.996 174.090 -0.028 0.000 1.234 201 c CA -0.365 55.943 56.329 -0.035 0.000 1.417 201 c CB 0.174 42.661 42.510 -0.038 0.000 2.101 201 c HN 1.415 nan 8.230 nan 0.000 0.466 208 V N 1.637 121.513 119.914 -0.062 0.000 2.540 208 V HA 0.568 4.685 4.120 -0.005 0.000 0.302 208 V C -0.055 176.014 176.094 -0.041 0.000 1.035 208 V CA -1.025 61.244 62.300 -0.051 0.000 0.873 208 V CB 2.054 33.858 31.823 -0.032 0.000 0.992 208 V HN 0.306 nan 8.190 nan 0.000 0.428 209 L N 4.298 125.511 121.223 -0.017 0.000 2.462 209 L HA 0.295 4.632 4.340 -0.005 0.000 0.272 209 L C 1.009 177.925 176.870 0.076 0.000 1.166 209 L CA 1.186 56.031 54.840 0.009 0.000 0.880 209 L CB 0.278 42.370 42.059 0.055 0.000 1.142 209 L HN 0.717 nan 8.230 nan 0.000 0.473 210 E N 3.584 123.808 120.200 0.041 0.000 2.367 210 E HA 0.328 4.675 4.350 -0.005 0.000 0.204 210 E C 0.345 176.990 176.600 0.074 0.000 0.840 210 E CA 0.628 57.062 56.400 0.057 0.000 1.051 210 E CB 0.973 30.676 29.700 0.006 0.000 1.051 210 E HN 0.751 nan 8.360 nan 0.000 0.509 211 G N 0.389 109.222 108.800 0.056 0.000 2.660 211 G HA2 0.513 4.470 3.960 -0.005 0.000 0.294 211 G HA3 0.513 4.470 3.960 -0.005 0.000 0.294 211 G C -1.378 173.637 174.900 0.191 0.000 1.369 211 G CA -0.384 44.793 45.100 0.127 0.000 0.912 211 G HN -0.080 nan 8.290 nan 0.000 0.479 212 V N 1.040 121.088 119.914 0.223 0.000 2.443 212 V HA 0.373 4.490 4.120 -0.005 0.000 0.293 212 V C 0.409 176.610 176.094 0.179 0.000 1.021 212 V CA -0.785 61.628 62.300 0.188 0.000 0.848 212 V CB 1.358 33.227 31.823 0.076 0.000 0.998 212 V HN 0.681 nan 8.190 nan 0.000 0.424 213 V N 5.637 125.642 119.914 0.151 0.000 2.872 213 V HA 0.283 4.400 4.120 -0.005 0.000 0.307 213 V C 0.917 176.991 176.094 -0.034 0.000 1.072 213 V CA 0.921 63.105 62.300 -0.193 0.000 1.148 213 V CB 1.873 33.544 31.823 -0.253 0.000 0.954 213 V HN 1.141 nan 8.190 nan 0.000 0.490 214 T N 2.561 117.039 114.554 -0.127 0.000 2.938 214 T HA 0.739 5.087 4.350 -0.005 0.000 0.285 214 T C -0.017 174.554 174.700 -0.214 0.000 1.028 214 T CA -0.054 62.018 62.100 -0.047 0.000 1.005 214 T CB 1.746 70.543 68.868 -0.119 0.000 1.157 214 T HN 0.938 nan 8.240 nan 0.000 0.550 215 S N -0.720 114.707 115.700 -0.455 0.000 2.718 215 S HA 0.977 5.444 4.470 -0.005 0.000 0.292 215 S C 0.328 174.774 174.600 -0.257 0.000 1.125 215 S CA -0.301 57.660 58.200 -0.399 0.000 1.013 215 S CB 1.043 63.877 63.200 -0.609 0.000 1.192 215 S HN 1.741 nan 8.310 nan 0.000 0.535 225 P HA 0.036 nan 4.420 nan 0.000 0.268 225 P C -0.153 177.261 177.300 0.190 0.000 1.208 225 P CA -0.084 63.065 63.100 0.082 0.000 0.777 225 P CB 0.398 32.115 31.700 0.029 0.000 0.875 226 G N 1.745 110.648 108.800 0.171 0.000 2.403 226 G HA2 0.459 4.416 3.960 -0.005 0.000 0.259 226 G HA3 0.459 4.416 3.960 -0.005 0.000 0.259 226 G C -0.506 174.429 174.900 0.059 0.000 1.244 226 G CA -0.531 44.617 45.100 0.081 0.000 0.849 226 G HN 0.402 nan 8.290 nan 0.000 0.532 227 I N 1.529 121.981 120.570 -0.196 0.000 2.354 227 I HA 0.314 4.481 4.170 -0.005 0.000 0.292 227 I C -0.914 175.018 176.117 -0.308 0.000 0.989 227 I CA -0.609 60.607 61.300 -0.140 0.000 1.188 227 I CB 1.281 39.151 38.000 -0.216 0.000 1.342 227 I HN 0.345 nan 8.210 nan 0.000 0.457 228 Y N 2.987 123.283 120.300 -0.007 0.000 2.446 228 Y HA 0.388 4.935 4.550 -0.005 0.000 0.345 228 Y C 0.423 176.329 175.900 0.011 0.000 0.984 228 Y CA -1.117 56.989 58.100 0.010 0.000 1.058 228 Y CB 1.776 40.251 38.460 0.025 0.000 1.220 228 Y HN 0.361 nan 8.280 nan 0.000 0.455 229 T N 4.008 118.650 114.554 0.147 0.000 2.761 229 T HA 0.269 4.616 4.350 -0.005 0.000 0.296 229 T C 0.148 174.942 174.700 0.157 0.000 0.934 229 T CA -0.684 61.476 62.100 0.100 0.000 1.091 229 T CB -0.089 68.770 68.868 -0.014 0.000 0.896 229 T HN 0.349 nan 8.240 nan 0.000 0.515 230 R N 2.763 123.379 120.500 0.193 0.000 2.288 230 R HA 0.136 4.473 4.340 -0.005 0.000 0.330 230 R C 1.761 178.224 176.300 0.273 0.000 1.069 230 R CA -0.318 55.897 56.100 0.192 0.000 0.941 230 R CB 0.399 30.789 30.300 0.150 0.000 0.998 230 R HN 0.605 nan 8.270 nan 0.000 0.452 231 V N 1.111 121.162 119.914 0.228 0.000 2.490 231 V HA -0.196 3.921 4.120 -0.005 0.000 0.250 231 V C 2.089 178.394 176.094 0.353 0.000 1.061 231 V CA 1.848 64.299 62.300 0.253 0.000 1.064 231 V CB -0.671 31.249 31.823 0.162 0.000 0.670 231 V HN 0.787 nan 8.190 nan 0.000 0.461 232 A N 0.255 123.261 122.820 0.309 0.000 1.978 232 A HA -0.218 4.099 4.320 -0.005 0.000 0.220 232 A C 2.499 180.202 177.584 0.199 0.000 1.170 232 A CA 2.277 54.478 52.037 0.273 0.000 0.636 232 A CB -1.048 18.049 19.000 0.163 0.000 0.810 232 A HN 0.607 nan 8.150 nan 0.000 0.448 233 S N -2.340 113.444 115.700 0.139 0.000 2.507 233 S HA -0.052 4.415 4.470 -0.005 0.000 0.235 233 S C 0.638 175.063 174.600 -0.292 0.000 0.988 233 S CA 0.799 58.945 58.200 -0.089 0.000 0.944 233 S CB -0.336 62.764 63.200 -0.167 0.000 0.762 233 S HN 0.650 nan 8.310 nan 0.000 0.526 234 Y N -0.241 120.163 120.300 0.174 0.000 2.719 234 Y HA 0.528 5.075 4.550 -0.005 0.000 0.251 234 Y C 1.602 177.671 175.900 0.281 0.000 1.159 234 Y CA -0.268 57.976 58.100 0.240 0.000 1.166 234 Y CB -0.359 38.253 38.460 0.253 0.000 1.219 234 Y HN 0.214 nan 8.280 nan 0.000 0.551 235 A N 0.784 123.840 122.820 0.393 0.000 1.917 235 A HA -0.234 4.083 4.320 -0.005 0.000 0.219 235 A C 2.405 180.209 177.584 0.367 0.000 1.182 235 A CA 2.338 54.685 52.037 0.518 0.000 0.633 235 A CB -0.848 18.404 19.000 0.420 0.000 0.819 235 A HN 0.453 nan 8.150 nan 0.000 0.448 236 A N -1.857 121.115 122.820 0.253 0.000 1.930 236 A HA -0.101 4.216 4.320 -0.005 0.000 0.217 236 A C 1.966 179.657 177.584 0.179 0.000 1.175 236 A CA 1.570 53.713 52.037 0.177 0.000 0.627 236 A CB -0.813 18.268 19.000 0.136 0.000 0.815 236 A HN 0.897 nan 8.150 nan 0.000 0.443 237 W N 0.796 122.152 121.300 0.094 0.000 2.378 237 W HA -0.141 4.516 4.660 -0.005 0.000 0.313 237 W C 1.747 178.245 176.519 -0.035 0.000 1.197 237 W CA 1.825 59.194 57.345 0.041 0.000 1.304 237 W CB -0.430 29.112 29.460 0.138 0.000 1.148 237 W HN 0.275 nan 8.180 nan 0.000 0.494 238 I N 0.811 121.251 120.570 -0.217 0.000 2.151 238 I HA -0.360 3.807 4.170 -0.005 0.000 0.243 238 I C 2.143 177.969 176.117 -0.486 0.000 1.080 238 I CA 1.995 62.908 61.300 -0.645 0.000 1.339 238 I CB -0.742 36.868 38.000 -0.650 0.000 1.039 238 I HN -0.052 nan 8.210 nan 0.000 0.409 239 D N 0.361 120.689 120.400 -0.121 0.000 2.144 239 D HA -0.150 4.487 4.640 -0.005 0.000 0.199 239 D C 2.391 178.579 176.300 -0.188 0.000 0.984 239 D CA 1.753 55.718 54.000 -0.058 0.000 0.834 239 D CB -0.140 40.704 40.800 0.074 0.000 0.955 239 D HN 0.370 nan 8.370 nan 0.000 0.465 240 S N -0.243 115.325 115.700 -0.220 0.000 2.402 240 S HA -0.099 4.368 4.470 -0.005 0.000 0.229 240 S C 2.117 176.526 174.600 -0.318 0.000 1.021 240 S CA 0.890 58.966 58.200 -0.207 0.000 0.974 240 S CB -0.394 62.723 63.200 -0.138 0.000 0.800 240 S HN 0.083 nan 8.310 nan 0.000 0.484 241 V N 1.833 121.410 119.914 -0.561 0.000 2.488 241 V HA 0.057 4.174 4.120 -0.005 0.000 0.246 241 V C 2.449 178.122 176.094 -0.701 0.000 1.046 241 V CA 1.299 63.212 62.300 -0.645 0.000 1.053 241 V CB -0.754 30.486 31.823 -0.972 0.000 0.679 241 V HN 0.475 nan 8.190 nan 0.000 0.458 242 L N 0.088 120.875 121.223 -0.727 0.000 2.240 242 L HA 0.146 4.483 4.340 -0.005 0.000 0.211 242 L C 1.791 178.507 176.870 -0.257 0.000 1.106 242 L CA 0.481 54.913 54.840 -0.679 0.000 0.793 242 L CB -0.711 41.028 42.059 -0.534 0.000 0.927 242 L HN 0.322 nan 8.230 nan 0.000 0.446 243 A N 0.000 122.703 122.820 -0.194 0.000 2.254 243 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 243 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 243 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486