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 1fst_1_B DATA FIRST_RESID 56 DATA SEQUENCE LGRVAVSADP NVPNVVVTGL TLVCSSAPGP LELDLTGDLE SFKKQSFVLK DATA SEQUENCE EGVEYRIKIS FRVNREIVSG MKYIQHTYRA GVAIDATDYM VGSYGPRAEE DATA SEQUENCE YEFLTPVEEA PKGMLARGSY SIKSRFTDDD KTDHLSWEWN LTIKKDWK 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 56 L HA 0.000 nan 4.340 nan 0.000 0.249 56 L C 0.000 176.868 176.870 -0.004 0.000 1.165 56 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 56 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 57 G N 0.294 109.091 108.800 -0.004 0.000 2.653 57 G HA2 0.484 4.443 3.960 -0.001 0.000 0.265 57 G HA3 0.484 4.443 3.960 -0.001 0.000 0.265 57 G C -0.846 174.051 174.900 -0.004 0.000 1.237 57 G CA -0.198 44.900 45.100 -0.004 0.000 0.946 57 G HN 0.309 nan 8.290 nan 0.000 0.522 58 R N -1.243 119.255 120.500 -0.005 0.000 2.621 58 R HA 0.512 4.852 4.340 -0.001 0.000 0.292 58 R C -1.349 174.948 176.300 -0.005 0.000 0.969 58 R CA -0.622 55.475 56.100 -0.005 0.000 0.887 58 R CB 2.129 32.426 30.300 -0.005 0.000 1.180 58 R HN 0.288 nan 8.270 nan 0.000 0.450 59 V N 2.150 122.061 119.914 -0.006 0.000 2.495 59 V HA 0.796 4.916 4.120 -0.001 0.000 0.298 59 V C -0.119 175.971 176.094 -0.007 0.000 1.031 59 V CA -0.518 61.778 62.300 -0.006 0.000 0.871 59 V CB 1.627 33.447 31.823 -0.006 0.000 0.988 59 V HN 0.951 nan 8.190 nan 0.000 0.432 60 A N 4.157 126.973 122.820 -0.007 0.000 2.504 60 A HA 0.945 5.265 4.320 -0.001 0.000 0.285 60 A C -1.370 176.210 177.584 -0.008 0.000 1.261 60 A CA -0.634 51.398 52.037 -0.008 0.000 0.741 60 A CB 1.979 20.975 19.000 -0.007 0.000 1.327 60 A HN 0.569 nan 8.150 nan 0.000 0.441 61 V N 0.691 120.600 119.914 -0.008 0.000 2.555 61 V HA 0.440 4.559 4.120 -0.001 0.000 0.302 61 V C 0.360 176.450 176.094 -0.006 0.000 1.038 61 V CA -0.446 61.849 62.300 -0.008 0.000 0.887 61 V CB 1.962 33.779 31.823 -0.011 0.000 0.991 61 V HN 0.921 nan 8.190 nan 0.000 0.434 62 S N 4.066 119.763 115.700 -0.005 0.000 2.575 62 S HA 0.195 4.665 4.470 -0.001 0.000 0.295 62 S C 0.462 175.060 174.600 -0.003 0.000 1.267 62 S CA 0.062 58.260 58.200 -0.003 0.000 1.074 62 S CB 0.470 63.669 63.200 -0.002 0.000 0.829 62 S HN 1.039 nan 8.310 nan 0.000 0.497 63 A N 4.452 127.271 122.820 -0.002 0.000 2.491 63 A HA 0.201 4.520 4.320 -0.001 0.000 0.261 63 A C 0.316 177.902 177.584 0.002 0.000 1.101 63 A CA -0.672 51.365 52.037 -0.001 0.000 0.772 63 A CB 0.049 19.048 19.000 -0.001 0.000 1.043 63 A HN 0.757 nan 8.150 nan 0.000 0.501 64 D N 4.846 125.248 120.400 0.003 0.000 2.472 64 D HA 0.052 4.691 4.640 -0.001 0.000 0.237 64 D C -0.755 175.550 176.300 0.009 0.000 1.141 64 D CA -0.411 53.593 54.000 0.007 0.000 0.875 64 D CB 0.359 41.165 40.800 0.010 0.000 1.192 64 D HN 0.467 nan 8.370 nan 0.000 0.450 65 P HA -0.171 nan 4.420 nan 0.000 0.205 65 P C 0.056 177.365 177.300 0.015 0.000 1.181 65 P CA 1.076 64.183 63.100 0.012 0.000 0.933 65 P CB 0.373 32.082 31.700 0.014 0.000 0.775 66 N N -0.429 118.283 118.700 0.020 0.000 2.384 66 N HA 0.345 5.084 4.740 -0.001 0.000 0.301 66 N C -0.522 175.005 175.510 0.028 0.000 1.133 66 N CA -0.556 52.508 53.050 0.024 0.000 0.853 66 N CB 2.632 41.136 38.487 0.028 0.000 1.241 66 N HN -0.035 nan 8.380 nan 0.000 0.502 67 V N -0.800 119.132 119.914 0.030 0.000 2.439 67 V HA 0.557 4.677 4.120 -0.001 0.000 0.282 67 V C -2.273 173.851 176.094 0.050 0.000 1.039 67 V CA -1.763 60.558 62.300 0.035 0.000 0.913 67 V CB 0.696 32.535 31.823 0.027 0.000 0.983 67 V HN 0.469 nan 8.190 nan 0.000 0.460 68 P HA 0.232 nan 4.420 nan 0.000 0.269 68 P C 0.683 178.040 177.300 0.095 0.000 1.215 68 P CA -0.085 63.069 63.100 0.090 0.000 0.780 68 P CB 0.515 32.284 31.700 0.114 0.000 0.898 69 N N 0.855 119.623 118.700 0.113 0.000 2.104 69 N HA -0.100 4.640 4.740 -0.001 0.000 0.190 69 N C -0.178 175.396 175.510 0.106 0.000 1.024 69 N CA 1.127 54.243 53.050 0.109 0.000 0.853 69 N CB -0.031 38.533 38.487 0.128 0.000 1.008 69 N HN 0.119 nan 8.380 nan 0.000 0.424 70 V N 0.814 120.791 119.914 0.105 0.000 2.459 70 V HA 0.455 4.575 4.120 -0.001 0.000 0.295 70 V C -0.667 175.483 176.094 0.093 0.000 1.029 70 V CA -0.841 61.490 62.300 0.052 0.000 0.874 70 V CB 1.812 33.462 31.823 -0.290 0.000 0.985 70 V HN -0.136 nan 8.190 nan 0.000 0.438 71 V N 5.314 125.283 119.914 0.092 0.000 2.443 71 V HA 0.362 4.482 4.120 -0.001 0.000 0.293 71 V C -0.198 175.911 176.094 0.025 0.000 1.021 71 V CA -0.665 61.670 62.300 0.058 0.000 0.848 71 V CB 2.045 33.887 31.823 0.031 0.000 0.998 71 V HN 0.623 nan 8.190 nan 0.000 0.424 72 V N 4.588 124.479 119.914 -0.038 0.000 2.455 72 V HA 0.206 4.326 4.120 -0.001 0.000 0.273 72 V C 1.418 177.406 176.094 -0.177 0.000 1.045 72 V CA 0.644 62.839 62.300 -0.175 0.000 0.976 72 V CB 1.152 32.799 31.823 -0.293 0.000 0.993 72 V HN 1.069 nan 8.190 nan 0.000 0.475 73 T N 0.662 115.117 114.554 -0.165 0.000 3.022 73 T HA 0.485 4.835 4.350 -0.001 0.000 0.250 73 T C 0.654 175.236 174.700 -0.197 0.000 1.060 73 T CA 0.434 62.442 62.100 -0.154 0.000 1.013 73 T CB 0.510 69.309 68.868 -0.114 0.000 0.982 73 T HN 1.119 nan 8.240 nan 0.000 0.508 74 G N 0.456 109.096 108.800 -0.266 0.000 2.387 74 G HA2 0.494 4.454 3.960 -0.001 0.000 0.294 74 G HA3 0.494 4.454 3.960 -0.001 0.000 0.294 74 G C -2.485 172.221 174.900 -0.323 0.000 1.509 74 G CA -0.920 44.007 45.100 -0.288 0.000 0.806 74 G HN 0.502 nan 8.290 nan 0.000 0.546 75 L N 0.317 121.337 121.223 -0.338 0.000 2.410 75 L HA 0.878 5.217 4.340 -0.001 0.000 0.270 75 L C -0.782 175.923 176.870 -0.275 0.000 0.983 75 L CA -0.462 54.194 54.840 -0.306 0.000 0.822 75 L CB 2.381 44.226 42.059 -0.356 0.000 1.285 75 L HN 0.591 nan 8.230 nan 0.000 0.409 76 T N 5.371 119.787 114.554 -0.230 0.000 2.841 76 T HA 0.379 4.729 4.350 -0.001 0.000 0.285 76 T C -0.872 173.704 174.700 -0.206 0.000 0.991 76 T CA -0.308 61.654 62.100 -0.229 0.000 0.966 76 T CB 1.548 70.313 68.868 -0.172 0.000 0.962 76 T HN 0.414 nan 8.240 nan 0.000 0.438 77 L N 5.698 126.746 121.223 -0.292 0.000 2.334 77 L HA 0.405 4.745 4.340 -0.001 0.000 0.286 77 L C -0.433 176.372 176.870 -0.108 0.000 1.108 77 L CA -0.233 54.505 54.840 -0.170 0.000 0.875 77 L CB -0.043 41.825 42.059 -0.318 0.000 1.246 77 L HN 0.445 nan 8.230 nan 0.000 0.439 78 V N 4.834 124.738 119.914 -0.016 0.000 2.405 78 V HA 0.169 4.288 4.120 -0.001 0.000 0.264 78 V C 0.253 176.391 176.094 0.072 0.000 1.048 78 V CA -0.262 62.034 62.300 -0.008 0.000 0.966 78 V CB 0.511 32.319 31.823 -0.025 0.000 1.015 78 V HN 0.892 nan 8.190 nan 0.000 0.477 79 C N 5.089 124.419 119.300 0.050 0.000 2.505 79 C HA 0.420 4.879 4.460 -0.001 0.000 0.342 79 C C 1.703 176.721 174.990 0.047 0.000 1.121 79 C CA 0.020 59.109 59.018 0.118 0.000 1.306 79 C CB 1.049 28.924 27.740 0.224 0.000 1.897 79 C HN 1.024 nan 8.230 nan 0.000 0.446 80 S N 3.072 118.802 115.700 0.051 0.000 2.440 80 S HA -0.143 4.326 4.470 -0.001 0.000 0.238 80 S C 1.357 175.956 174.600 -0.003 0.000 1.010 80 S CA 1.766 59.973 58.200 0.012 0.000 0.972 80 S CB -0.294 62.920 63.200 0.023 0.000 0.774 80 S HN 1.379 nan 8.310 nan 0.000 0.501 81 S N 0.723 116.459 115.700 0.060 0.000 2.540 81 S HA 0.637 5.107 4.470 -0.001 0.000 0.218 81 S C 0.624 175.042 174.600 -0.304 0.000 0.977 81 S CA -0.132 58.092 58.200 0.039 0.000 0.918 81 S CB -0.226 63.135 63.200 0.269 0.000 0.806 81 S HN 0.739 nan 8.310 nan 0.000 0.496 82 A N 3.618 126.150 122.820 -0.480 0.000 2.477 82 A HA 0.485 4.804 4.320 -0.001 0.000 0.246 82 A C -0.266 176.826 177.584 -0.820 0.000 1.078 82 A CA -1.189 50.148 52.037 -1.166 0.000 0.770 82 A CB 0.109 18.754 19.000 -0.592 0.000 1.011 82 A HN 0.364 nan 8.150 nan 0.000 0.494 83 P HA -0.003 nan 4.420 nan 0.000 0.217 83 P C 0.757 177.883 177.300 -0.291 0.000 1.150 83 P CA 1.781 64.593 63.100 -0.479 0.000 0.832 83 P CB 0.201 31.666 31.700 -0.393 0.000 0.787 84 G N -0.067 108.571 108.800 -0.270 0.000 2.733 84 G HA2 0.543 4.502 3.960 -0.001 0.000 0.288 84 G HA3 0.543 4.502 3.960 -0.001 0.000 0.288 84 G C -3.018 171.786 174.900 -0.160 0.000 1.373 84 G CA -1.225 43.777 45.100 -0.164 0.000 0.895 84 G HN -0.112 nan 8.290 nan 0.000 0.479 85 P HA 0.281 nan 4.420 nan 0.000 0.271 85 P C -0.811 176.401 177.300 -0.147 0.000 1.216 85 P CA -0.044 62.979 63.100 -0.128 0.000 0.776 85 P CB 1.301 32.945 31.700 -0.092 0.000 0.881 86 L N 3.385 124.441 121.223 -0.278 0.000 2.408 86 L HA 0.386 4.726 4.340 -0.001 0.000 0.257 86 L C 0.452 176.914 176.870 -0.680 0.000 1.053 86 L CA -0.211 54.266 54.840 -0.605 0.000 0.922 86 L CB 0.498 42.055 42.059 -0.837 0.000 1.261 86 L HN 0.480 nan 8.230 nan 0.000 0.458 87 E N 3.500 123.558 120.200 -0.237 0.000 2.366 87 E HA 0.650 4.999 4.350 -0.001 0.000 0.278 87 E C -1.418 175.217 176.600 0.058 0.000 0.923 87 E CA -1.018 55.314 56.400 -0.114 0.000 0.761 87 E CB 2.417 32.032 29.700 -0.142 0.000 1.231 87 E HN 0.232 nan 8.360 nan 0.000 0.443 88 L N 1.473 122.636 121.223 -0.101 0.000 2.307 88 L HA 0.420 4.759 4.340 -0.001 0.000 0.284 88 L C -0.328 176.428 176.870 -0.190 0.000 1.023 88 L CA -1.117 53.549 54.840 -0.290 0.000 0.810 88 L CB 1.257 42.795 42.059 -0.868 0.000 1.231 88 L HN 0.585 nan 8.230 nan 0.000 0.423 89 D N 3.587 123.992 120.400 0.008 0.000 2.339 89 D HA 0.188 4.828 4.640 -0.001 0.000 0.241 89 D C 0.422 176.756 176.300 0.057 0.000 1.183 89 D CA -0.062 53.942 54.000 0.006 0.000 0.859 89 D CB 1.234 42.059 40.800 0.042 0.000 1.067 89 D HN 0.457 nan 8.370 nan 0.000 0.484 90 L N 3.158 124.310 121.223 -0.119 0.000 2.629 90 L HA 0.067 4.406 4.340 -0.001 0.000 0.230 90 L C 1.927 178.731 176.870 -0.111 0.000 1.151 90 L CA 0.196 54.937 54.840 -0.165 0.000 0.924 90 L CB -0.217 41.538 42.059 -0.508 0.000 1.137 90 L HN 0.427 nan 8.230 nan 0.000 0.457 91 T N -3.898 110.613 114.554 -0.071 0.000 3.107 91 T HA 0.253 4.603 4.350 -0.001 0.000 0.249 91 T C 0.917 175.593 174.700 -0.041 0.000 1.096 91 T CA 0.313 62.380 62.100 -0.055 0.000 1.012 91 T CB 0.412 69.249 68.868 -0.051 0.000 0.977 91 T HN 0.285 nan 8.240 nan 0.000 0.527 92 G N 0.762 109.535 108.800 -0.046 0.000 3.264 92 G HA2 0.452 4.412 3.960 -0.001 0.000 0.168 92 G HA3 0.452 4.412 3.960 -0.001 0.000 0.168 92 G C -1.399 173.443 174.900 -0.096 0.000 1.145 92 G CA -0.624 44.440 45.100 -0.060 0.000 0.855 92 G HN 0.323 nan 8.290 nan 0.000 0.629 93 D N 0.230 120.547 120.400 -0.137 0.000 2.401 93 D HA 0.165 4.805 4.640 -0.001 0.000 0.254 93 D C 1.274 177.341 176.300 -0.389 0.000 1.192 93 D CA -0.324 53.563 54.000 -0.189 0.000 0.885 93 D CB 0.602 41.303 40.800 -0.166 0.000 1.147 93 D HN -0.014 nan 8.370 nan 0.000 0.478 94 L N 3.474 124.512 121.223 -0.307 0.000 2.446 94 L HA 0.060 4.400 4.340 -0.001 0.000 0.219 94 L C 1.987 178.634 176.870 -0.371 0.000 1.116 94 L CA 0.627 55.219 54.840 -0.414 0.000 0.844 94 L CB -1.041 41.045 42.059 0.045 0.000 0.970 94 L HN 0.565 nan 8.230 nan 0.000 0.457 95 E N 0.586 120.650 120.200 -0.226 0.000 2.118 95 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 95 E C 2.276 178.796 176.600 -0.132 0.000 0.992 95 E CA 1.533 57.863 56.400 -0.117 0.000 0.804 95 E CB -0.120 29.534 29.700 -0.077 0.000 0.741 95 E HN 0.565 nan 8.360 nan 0.000 0.458 96 S N 0.720 116.268 115.700 -0.253 0.000 2.402 96 S HA -0.176 4.294 4.470 -0.001 0.000 0.233 96 S C 1.950 176.547 174.600 -0.005 0.000 1.030 96 S CA 1.041 59.148 58.200 -0.156 0.000 1.003 96 S CB -0.649 62.434 63.200 -0.196 0.000 0.813 96 S HN 0.080 nan 8.310 nan 0.000 0.477 97 F N 2.548 122.522 119.950 0.041 0.000 2.161 97 F HA 0.051 4.577 4.527 -0.001 0.000 0.300 97 F C 2.353 178.192 175.800 0.064 0.000 1.089 97 F CA 0.569 58.600 58.000 0.053 0.000 1.282 97 F CB -0.979 38.101 39.000 0.132 0.000 1.010 97 F HN 0.235 nan 8.300 nan 0.000 0.485 98 K N 0.016 120.557 120.400 0.236 0.000 2.281 98 K HA -0.156 4.164 4.320 -0.001 0.000 0.203 98 K C 1.149 177.805 176.600 0.093 0.000 1.046 98 K CA 1.041 57.415 56.287 0.145 0.000 0.938 98 K CB -0.143 32.413 32.500 0.094 0.000 0.737 98 K HN 0.117 nan 8.250 nan 0.000 0.458 99 K N 0.933 121.382 120.400 0.083 0.000 2.437 99 K HA 0.176 4.495 4.320 -0.001 0.000 0.205 99 K C 0.190 176.827 176.600 0.061 0.000 1.026 99 K CA 0.242 56.563 56.287 0.056 0.000 1.153 99 K CB 0.649 33.170 32.500 0.035 0.000 0.863 99 K HN 0.251 nan 8.250 nan 0.000 0.502 100 Q N -0.410 119.438 119.800 0.081 0.000 2.668 100 Q HA 0.543 4.883 4.340 -0.001 0.000 0.298 100 Q C -0.956 175.057 176.000 0.022 0.000 1.071 100 Q CA -0.902 54.934 55.803 0.054 0.000 0.789 100 Q CB 2.406 31.182 28.738 0.063 0.000 1.497 100 Q HN 0.007 nan 8.270 nan 0.000 0.460 101 S N -0.008 115.683 115.700 -0.014 0.000 2.560 101 S HA 0.529 4.998 4.470 -0.001 0.000 0.283 101 S C -1.830 172.802 174.600 0.053 0.000 1.141 101 S CA -0.625 57.572 58.200 -0.006 0.000 0.902 101 S CB 0.482 63.721 63.200 0.065 0.000 1.104 101 S HN 0.377 nan 8.310 nan 0.000 0.454 102 F N 2.654 122.718 119.950 0.189 0.000 2.399 102 F HA 0.502 5.028 4.527 -0.001 0.000 0.342 102 F C 0.624 176.513 175.800 0.147 0.000 1.106 102 F CA -0.700 57.401 58.000 0.168 0.000 1.196 102 F CB 1.135 40.256 39.000 0.202 0.000 1.163 102 F HN 0.324 nan 8.300 nan 0.000 0.547 103 V N 4.655 124.791 119.914 0.371 0.000 2.427 103 V HA 0.451 4.570 4.120 -0.001 0.000 0.286 103 V C -0.639 175.626 176.094 0.284 0.000 1.034 103 V CA -0.672 61.788 62.300 0.267 0.000 0.893 103 V CB 1.595 33.572 31.823 0.256 0.000 0.982 103 V HN 0.517 nan 8.190 nan 0.000 0.452 104 L N 4.704 125.977 121.223 0.083 0.000 2.410 104 L HA 0.518 4.858 4.340 -0.001 0.000 0.270 104 L C -0.240 176.355 176.870 -0.457 0.000 0.983 104 L CA -0.329 54.439 54.840 -0.120 0.000 0.822 104 L CB 1.780 43.755 42.059 -0.141 0.000 1.285 104 L HN 0.630 nan 8.230 nan 0.000 0.409 105 K N 3.851 123.571 120.400 -1.135 0.000 2.298 105 K HA 0.200 4.520 4.320 -0.001 0.000 0.280 105 K C -0.212 176.080 176.600 -0.513 0.000 1.032 105 K CA -0.357 55.331 56.287 -0.998 0.000 0.958 105 K CB 0.621 32.108 32.500 -1.689 0.000 0.978 105 K HN 0.775 nan 8.250 nan 0.000 0.472 106 E N 2.765 122.779 120.200 -0.310 0.000 2.415 106 E HA 0.062 4.412 4.350 -0.001 0.000 0.262 106 E C 0.623 177.145 176.600 -0.129 0.000 1.038 106 E CA 0.255 56.553 56.400 -0.170 0.000 0.921 106 E CB 0.375 30.013 29.700 -0.103 0.000 0.950 106 E HN 0.843 nan 8.360 nan 0.000 0.438 107 G N 1.562 110.325 108.800 -0.062 0.000 2.245 107 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.264 107 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.264 107 G C 0.429 175.337 174.900 0.012 0.000 0.985 107 G CA 0.301 45.389 45.100 -0.019 0.000 0.625 107 G HN 1.193 nan 8.290 nan 0.000 0.536 108 V N -1.357 118.560 119.914 0.005 0.000 2.924 108 V HA 0.673 4.792 4.120 -0.001 0.000 0.305 108 V C 0.407 176.610 176.094 0.181 0.000 1.073 108 V CA -0.605 61.745 62.300 0.083 0.000 1.098 108 V CB 1.317 33.200 31.823 0.099 0.000 1.000 108 V HN 0.369 nan 8.190 nan 0.000 0.484 109 E N 2.820 123.115 120.200 0.158 0.000 2.313 109 E HA 0.610 4.959 4.350 -0.001 0.000 0.272 109 E C -1.165 175.565 176.600 0.217 0.000 1.038 109 E CA -0.269 56.201 56.400 0.117 0.000 0.863 109 E CB 1.565 31.287 29.700 0.036 0.000 1.060 109 E HN 0.886 nan 8.360 nan 0.000 0.402 110 Y N -1.167 119.154 120.300 0.034 0.000 2.713 110 Y HA 0.611 5.161 4.550 -0.001 0.000 0.335 110 Y C -1.039 174.870 175.900 0.016 0.000 1.222 110 Y CA -1.276 56.843 58.100 0.032 0.000 1.061 110 Y CB 1.046 39.537 38.460 0.051 0.000 1.314 110 Y HN 0.325 nan 8.280 nan 0.000 0.453 111 R N 0.788 121.315 120.500 0.045 0.000 2.950 111 R HA 0.807 5.147 4.340 -0.001 0.000 0.253 111 R C -1.614 174.739 176.300 0.088 0.000 1.168 111 R CA -1.188 54.878 56.100 -0.055 0.000 1.014 111 R CB 2.515 32.758 30.300 -0.094 0.000 1.228 111 R HN 0.767 nan 8.270 nan 0.000 0.487 112 I N 1.331 121.887 120.570 -0.023 0.000 2.468 112 I HA 0.269 4.438 4.170 -0.001 0.000 0.284 112 I C -0.671 175.361 176.117 -0.142 0.000 1.038 112 I CA -0.545 60.747 61.300 -0.013 0.000 1.083 112 I CB 1.840 39.890 38.000 0.083 0.000 1.223 112 I HN 0.260 nan 8.210 nan 0.000 0.443 113 K N 7.371 127.693 120.400 -0.129 0.000 2.234 113 K HA 0.492 4.812 4.320 -0.001 0.000 0.277 113 K C -0.994 175.539 176.600 -0.113 0.000 1.038 113 K CA -0.589 55.623 56.287 -0.125 0.000 0.888 113 K CB 1.104 33.539 32.500 -0.107 0.000 1.091 113 K HN 0.447 nan 8.250 nan 0.000 0.467 114 I N 3.062 123.613 120.570 -0.031 0.000 2.339 114 I HA 0.173 4.342 4.170 -0.001 0.000 0.290 114 I C 0.045 176.193 176.117 0.052 0.000 0.994 114 I CA -0.421 60.840 61.300 -0.066 0.000 1.191 114 I CB 1.313 39.249 38.000 -0.107 0.000 1.343 114 I HN 0.485 nan 8.210 nan 0.000 0.458 115 S N 7.077 122.749 115.700 -0.047 0.000 2.525 115 S HA 0.848 5.317 4.470 -0.001 0.000 0.290 115 S C -0.548 174.067 174.600 0.026 0.000 1.152 115 S CA -0.378 57.812 58.200 -0.016 0.000 1.072 115 S CB 1.300 64.438 63.200 -0.104 0.000 1.027 115 S HN 0.470 nan 8.310 nan 0.000 0.500 116 F N 0.174 119.996 119.950 -0.213 0.000 2.773 116 F HA 0.749 5.276 4.527 -0.001 0.000 0.314 116 F C -1.148 174.617 175.800 -0.058 0.000 1.160 116 F CA -1.483 56.388 58.000 -0.215 0.000 0.920 116 F CB 1.021 39.785 39.000 -0.392 0.000 1.323 116 F HN 0.565 nan 8.300 nan 0.000 0.457 117 R N 0.922 121.422 120.500 0.001 0.000 2.725 117 R HA 0.887 5.227 4.340 -0.001 0.000 0.277 117 R C -2.339 174.051 176.300 0.151 0.000 0.987 117 R CA -1.138 54.941 56.100 -0.035 0.000 0.901 117 R CB 2.166 32.418 30.300 -0.081 0.000 1.207 117 R HN 0.586 nan 8.270 nan 0.000 0.463 118 V N 2.763 122.798 119.914 0.202 0.000 2.398 118 V HA 0.227 4.347 4.120 -0.001 0.000 0.286 118 V C -0.024 176.151 176.094 0.135 0.000 1.026 118 V CA -0.770 61.662 62.300 0.220 0.000 0.868 118 V CB 1.523 33.539 31.823 0.321 0.000 0.982 118 V HN 0.867 nan 8.190 nan 0.000 0.443 119 N N 2.897 121.658 118.700 0.103 0.000 2.436 119 N HA 0.151 4.890 4.740 -0.001 0.000 0.178 119 N C 1.372 176.922 175.510 0.068 0.000 1.026 119 N CA 0.645 53.736 53.050 0.068 0.000 0.880 119 N CB 0.750 39.269 38.487 0.053 0.000 1.061 119 N HN 0.578 nan 8.380 nan 0.000 0.434 120 R N -0.361 120.187 120.500 0.079 0.000 2.610 120 R HA 0.244 4.584 4.340 -0.001 0.000 0.171 120 R C -0.142 176.204 176.300 0.077 0.000 0.892 120 R CA -0.045 56.096 56.100 0.069 0.000 1.086 120 R CB 0.535 30.870 30.300 0.058 0.000 1.320 120 R HN -0.030 nan 8.270 nan 0.000 0.582 121 E N 1.354 121.605 120.200 0.085 0.000 2.250 121 E HA 0.302 4.652 4.350 -0.001 0.000 0.269 121 E C -0.104 176.557 176.600 0.102 0.000 1.018 121 E CA -0.500 55.950 56.400 0.084 0.000 0.873 121 E CB 1.460 31.206 29.700 0.077 0.000 1.134 121 E HN 0.106 nan 8.360 nan 0.000 0.403 122 I N 0.958 121.582 120.570 0.090 0.000 2.696 122 I HA 0.063 4.233 4.170 -0.001 0.000 0.284 122 I C 0.046 176.223 176.117 0.101 0.000 1.129 122 I CA -0.313 61.045 61.300 0.097 0.000 1.410 122 I CB 0.571 38.612 38.000 0.069 0.000 1.399 122 I HN -0.017 nan 8.210 nan 0.000 0.579 123 V N 4.348 124.333 119.914 0.119 0.000 2.680 123 V HA 0.473 4.593 4.120 -0.001 0.000 0.309 123 V C -0.190 175.959 176.094 0.092 0.000 1.052 123 V CA -0.524 61.848 62.300 0.119 0.000 0.908 123 V CB 1.934 33.842 31.823 0.141 0.000 1.001 123 V HN 0.898 nan 8.190 nan 0.000 0.431 124 S N 1.350 117.086 115.700 0.060 0.000 2.568 124 S HA 0.765 5.235 4.470 -0.001 0.000 0.293 124 S C 0.594 175.197 174.600 0.005 0.000 1.089 124 S CA -0.102 58.112 58.200 0.023 0.000 0.945 124 S CB 1.702 64.907 63.200 0.009 0.000 1.077 124 S HN 2.298 nan 8.310 nan 0.000 0.485 125 G N 1.764 110.553 108.800 -0.017 0.000 2.249 125 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.273 125 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.273 125 G C 0.056 174.907 174.900 -0.082 0.000 1.036 125 G CA 0.249 45.325 45.100 -0.039 0.000 0.824 125 G HN 0.770 nan 8.290 nan 0.000 0.504 126 M N -0.273 119.268 119.600 -0.099 0.000 2.252 126 M HA 0.244 4.723 4.480 -0.001 0.000 0.348 126 M C 0.660 176.736 176.300 -0.373 0.000 1.334 126 M CA 1.113 56.240 55.300 -0.289 0.000 1.071 126 M CB 0.447 32.827 32.600 -0.368 0.000 1.763 126 M HN 0.160 nan 8.290 nan 0.000 0.452 127 K N 2.744 122.867 120.400 -0.461 0.000 2.427 127 K HA 0.348 4.667 4.320 -0.001 0.000 0.252 127 K C -1.586 174.828 176.600 -0.310 0.000 0.931 127 K CA -0.799 55.295 56.287 -0.321 0.000 0.793 127 K CB 2.566 34.965 32.500 -0.168 0.000 1.211 127 K HN 0.482 nan 8.250 nan 0.000 0.426 128 Y N 4.023 124.207 120.300 -0.193 0.000 2.385 128 Y HA 0.397 4.947 4.550 -0.001 0.000 0.341 128 Y C -0.852 175.167 175.900 0.200 0.000 0.965 128 Y CA -0.923 57.234 58.100 0.095 0.000 1.180 128 Y CB 0.390 39.009 38.460 0.265 0.000 1.139 128 Y HN 0.454 nan 8.280 nan 0.000 0.502 129 I N 6.478 126.790 120.570 -0.431 0.000 2.359 129 I HA 0.332 4.501 4.170 -0.001 0.000 0.294 129 I C -0.590 175.172 176.117 -0.592 0.000 0.987 129 I CA -0.599 60.469 61.300 -0.386 0.000 1.225 129 I CB 1.647 39.500 38.000 -0.246 0.000 1.366 129 I HN 0.567 nan 8.210 nan 0.000 0.466 130 Q N 6.230 125.852 119.800 -0.298 0.000 2.275 130 Q HA 0.375 4.715 4.340 -0.001 0.000 0.266 130 Q C -1.539 174.561 176.000 0.168 0.000 1.002 130 Q CA -0.618 55.110 55.803 -0.126 0.000 0.761 130 Q CB 1.374 30.125 28.738 0.023 0.000 1.255 130 Q HN 0.681 nan 8.270 nan 0.000 0.446 131 H N 2.177 121.216 119.070 -0.052 0.000 2.476 131 H HA 0.371 4.927 4.556 -0.001 0.000 0.328 131 H C -0.791 174.537 175.328 0.000 0.000 1.073 131 H CA -0.816 55.205 56.048 -0.044 0.000 1.229 131 H CB 1.836 31.627 29.762 0.049 0.000 1.432 131 H HN 0.457 nan 8.280 nan 0.000 0.477 132 T N 4.134 118.683 114.554 -0.008 0.000 2.770 132 T HA 0.261 4.611 4.350 -0.001 0.000 0.283 132 T C -0.824 173.833 174.700 -0.071 0.000 0.988 132 T CA -0.604 61.515 62.100 0.032 0.000 0.957 132 T CB 0.339 69.230 68.868 0.038 0.000 0.930 132 T HN 0.324 nan 8.240 nan 0.000 0.443 133 Y N 1.446 121.760 120.300 0.022 0.000 2.509 133 Y HA 0.688 5.238 4.550 -0.001 0.000 0.341 133 Y C 0.520 176.402 175.900 -0.030 0.000 1.038 133 Y CA -1.440 56.658 58.100 -0.003 0.000 1.089 133 Y CB 1.587 40.033 38.460 -0.024 0.000 1.241 133 Y HN 0.427 nan 8.280 nan 0.000 0.468 134 R N 1.308 121.835 120.500 0.046 0.000 2.514 134 R HA 0.597 4.936 4.340 -0.001 0.000 0.296 134 R C -0.431 175.802 176.300 -0.112 0.000 1.012 134 R CA -0.038 55.947 56.100 -0.191 0.000 0.897 134 R CB 1.157 31.225 30.300 -0.387 0.000 1.184 134 R HN 0.984 nan 8.270 nan 0.000 0.440 135 A N 2.845 125.594 122.820 -0.118 0.000 2.832 135 A HA -0.183 4.137 4.320 -0.001 0.000 0.280 135 A C 1.070 178.641 177.584 -0.022 0.000 1.464 135 A CA 1.540 53.534 52.037 -0.072 0.000 0.804 135 A CB -2.145 16.806 19.000 -0.082 0.000 1.020 135 A HN 1.987 nan 8.150 nan 0.000 0.563 136 G N -3.758 105.050 108.800 0.014 0.000 2.162 136 G HA2 0.012 3.972 3.960 -0.001 0.000 0.260 136 G HA3 0.012 3.972 3.960 -0.001 0.000 0.260 136 G C 0.258 175.241 174.900 0.137 0.000 0.976 136 G CA 0.586 45.716 45.100 0.049 0.000 0.655 136 G HN 1.914 nan 8.290 nan 0.000 0.533 137 V N 0.894 120.878 119.914 0.117 0.000 2.370 137 V HA 0.771 4.890 4.120 -0.001 0.000 0.283 137 V C 0.880 176.994 176.094 0.032 0.000 1.023 137 V CA -0.667 61.680 62.300 0.079 0.000 0.857 137 V CB 1.293 33.118 31.823 0.004 0.000 0.985 137 V HN 1.155 nan 8.190 nan 0.000 0.443 138 A N 4.841 127.617 122.820 -0.073 0.000 2.546 138 A HA 0.462 4.781 4.320 -0.001 0.000 0.243 138 A C 0.631 178.060 177.584 -0.258 0.000 1.063 138 A CA 0.432 52.196 52.037 -0.455 0.000 0.757 138 A CB -0.226 18.502 19.000 -0.454 0.000 0.991 138 A HN 1.172 nan 8.150 nan 0.000 0.503 139 I N -1.657 118.759 120.570 -0.257 0.000 4.526 139 I HA 0.434 4.603 4.170 -0.001 0.000 0.330 139 I C 0.047 176.090 176.117 -0.123 0.000 1.323 139 I CA 0.057 61.283 61.300 -0.122 0.000 1.218 139 I CB 0.649 38.641 38.000 -0.014 0.000 1.233 139 I HN 0.501 nan 8.210 nan 0.000 0.430 140 D N 1.381 121.664 120.400 -0.196 0.000 2.734 140 D HA 0.556 5.195 4.640 -0.001 0.000 0.224 140 D C -1.874 174.294 176.300 -0.220 0.000 1.222 140 D CA -0.201 53.702 54.000 -0.161 0.000 0.761 140 D CB 2.494 43.256 40.800 -0.064 0.000 1.569 140 D HN 0.183 nan 8.370 nan 0.000 0.477 141 A N 2.103 124.789 122.820 -0.224 0.000 2.353 141 A HA 0.692 5.011 4.320 -0.001 0.000 0.299 141 A C -0.950 176.556 177.584 -0.130 0.000 1.089 141 A CA -0.426 51.459 52.037 -0.253 0.000 0.736 141 A CB 1.718 20.400 19.000 -0.531 0.000 1.195 141 A HN 0.317 nan 8.150 nan 0.000 0.447 142 T N 2.184 116.700 114.554 -0.063 0.000 2.879 142 T HA 0.438 4.788 4.350 -0.001 0.000 0.290 142 T C -1.446 173.119 174.700 -0.225 0.000 0.993 142 T CA -0.488 61.497 62.100 -0.191 0.000 0.975 142 T CB 1.259 69.958 68.868 -0.283 0.000 0.981 142 T HN 0.576 nan 8.240 nan 0.000 0.439 143 D N 2.511 122.764 120.400 -0.244 0.000 2.329 143 D HA 0.241 4.880 4.640 -0.001 0.000 0.232 143 D C -0.788 175.400 176.300 -0.187 0.000 1.088 143 D CA -0.152 53.755 54.000 -0.155 0.000 0.835 143 D CB 1.007 41.751 40.800 -0.093 0.000 1.078 143 D HN 0.465 nan 8.370 nan 0.000 0.495 144 Y N 1.867 122.212 120.300 0.075 0.000 2.434 144 Y HA 0.173 4.722 4.550 -0.001 0.000 0.341 144 Y C 0.796 176.724 175.900 0.047 0.000 0.965 144 Y CA -0.862 57.357 58.100 0.199 0.000 1.205 144 Y CB 0.860 39.624 38.460 0.505 0.000 1.121 144 Y HN 0.125 nan 8.280 nan 0.000 0.507 145 M N 3.763 123.471 119.600 0.179 0.000 2.303 145 M HA -0.032 4.448 4.480 -0.001 0.000 0.350 145 M C 0.706 177.022 176.300 0.026 0.000 1.518 145 M CA 0.428 55.766 55.300 0.064 0.000 1.070 145 M CB 0.537 33.187 32.600 0.084 0.000 1.910 145 M HN 0.609 nan 8.290 nan 0.000 0.458 146 V N 2.717 122.523 119.914 -0.179 0.000 2.795 146 V HA 0.382 4.501 4.120 -0.001 0.000 0.243 146 V C 1.221 177.421 176.094 0.177 0.000 1.069 146 V CA 1.215 63.366 62.300 -0.248 0.000 1.089 146 V CB -0.162 31.336 31.823 -0.542 0.000 0.756 146 V HN 1.096 nan 8.190 nan 0.000 0.471 147 G N -0.105 108.749 108.800 0.090 0.000 2.396 147 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.254 147 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.254 147 G C -0.562 174.312 174.900 -0.042 0.000 1.248 147 G CA -0.187 44.915 45.100 0.003 0.000 1.033 147 G HN 0.264 nan 8.290 nan 0.000 0.502 148 S N -0.140 115.372 115.700 -0.313 0.000 2.473 148 S HA 0.799 5.269 4.470 -0.001 0.000 0.307 148 S C -1.359 172.931 174.600 -0.517 0.000 1.094 148 S CA -0.342 57.727 58.200 -0.218 0.000 1.070 148 S CB 1.224 64.349 63.200 -0.125 0.000 1.019 148 S HN 0.596 nan 8.310 nan 0.000 0.480 149 Y N 0.283 120.546 120.300 -0.062 0.000 2.512 149 Y HA 0.677 5.227 4.550 -0.001 0.000 0.348 149 Y C 0.688 176.591 175.900 0.005 0.000 0.990 149 Y CA -0.956 57.066 58.100 -0.130 0.000 1.033 149 Y CB 1.498 39.684 38.460 -0.457 0.000 1.259 149 Y HN 0.751 nan 8.280 nan 0.000 0.461 150 G N 1.617 110.543 108.800 0.211 0.000 2.511 150 G HA2 0.628 4.587 3.960 -0.001 0.000 0.316 150 G HA3 0.628 4.587 3.960 -0.001 0.000 0.316 150 G C -2.821 172.245 174.900 0.277 0.000 1.210 150 G CA -1.930 43.289 45.100 0.198 0.000 0.969 150 G HN 0.345 nan 8.290 nan 0.000 0.492 151 P HA 0.359 nan 4.420 nan 0.000 0.274 151 P C -0.623 176.754 177.300 0.129 0.000 1.246 151 P CA -0.187 63.013 63.100 0.167 0.000 0.795 151 P CB 1.226 32.989 31.700 0.106 0.000 1.006 152 R N -1.743 118.791 120.500 0.057 0.000 3.176 152 R HA 0.521 4.861 4.340 -0.001 0.000 0.284 152 R C -0.298 175.951 176.300 -0.085 0.000 0.985 152 R CA -0.635 55.447 56.100 -0.029 0.000 0.853 152 R CB -0.432 29.818 30.300 -0.084 0.000 1.309 152 R HN 0.234 nan 8.270 nan 0.000 0.528 153 A N 0.832 123.593 122.820 -0.097 0.000 1.903 153 A HA 0.091 4.410 4.320 -0.001 0.000 0.213 153 A C 0.183 177.668 177.584 -0.165 0.000 1.185 153 A CA 0.790 52.766 52.037 -0.103 0.000 0.628 153 A CB -0.538 18.417 19.000 -0.075 0.000 0.830 153 A HN 0.681 nan 8.150 nan 0.000 0.446 154 E N 1.265 121.338 120.200 -0.212 0.000 2.415 154 E HA 0.155 4.504 4.350 -0.001 0.000 0.263 154 E C -0.158 176.186 176.600 -0.427 0.000 0.995 154 E CA -0.145 56.093 56.400 -0.271 0.000 0.915 154 E CB 0.468 30.015 29.700 -0.256 0.000 0.951 154 E HN 0.497 nan 8.360 nan 0.000 0.449 155 E N 2.241 122.234 120.200 -0.344 0.000 2.413 155 E HA -0.023 4.327 4.350 -0.001 0.000 0.263 155 E C -0.976 175.318 176.600 -0.510 0.000 1.015 155 E CA -0.040 56.130 56.400 -0.384 0.000 0.916 155 E CB 0.480 30.034 29.700 -0.243 0.000 0.947 155 E HN 0.334 nan 8.360 nan 0.000 0.440 156 Y N 1.727 121.687 120.300 -0.566 0.000 2.403 156 Y HA 0.260 4.809 4.550 -0.001 0.000 0.323 156 Y C 0.077 175.686 175.900 -0.485 0.000 1.226 156 Y CA -0.306 57.401 58.100 -0.655 0.000 1.235 156 Y CB 1.374 39.036 38.460 -1.329 0.000 1.248 156 Y HN 0.410 nan 8.280 nan 0.000 0.489 157 E N 2.324 122.527 120.200 0.005 0.000 2.260 157 E HA 0.228 4.577 4.350 -0.001 0.000 0.266 157 E C -1.832 174.919 176.600 0.252 0.000 0.887 157 E CA -0.678 55.776 56.400 0.089 0.000 0.777 157 E CB 2.129 31.837 29.700 0.014 0.000 1.205 157 E HN 0.389 nan 8.360 nan 0.000 0.414 158 F N 3.878 123.932 119.950 0.174 0.000 2.443 158 F HA 0.501 5.028 4.527 -0.001 0.000 0.335 158 F C -1.432 174.403 175.800 0.058 0.000 1.104 158 F CA -0.724 57.384 58.000 0.180 0.000 1.013 158 F CB 0.724 39.884 39.000 0.266 0.000 1.136 158 F HN 0.338 nan 8.300 nan 0.000 0.470 159 L N 5.590 126.311 121.223 -0.837 0.000 2.362 159 L HA 0.425 4.764 4.340 -0.001 0.000 0.275 159 L C -0.014 176.230 176.870 -1.044 0.000 0.998 159 L CA -0.897 53.524 54.840 -0.698 0.000 0.820 159 L CB 2.294 44.153 42.059 -0.333 0.000 1.270 159 L HN 0.770 nan 8.230 nan 0.000 0.415 160 T N 0.567 114.681 114.554 -0.733 0.000 2.828 160 T HA 0.416 4.765 4.350 -0.001 0.000 0.290 160 T C -2.421 172.133 174.700 -0.244 0.000 1.019 160 T CA -1.520 60.260 62.100 -0.535 0.000 1.031 160 T CB 0.937 69.415 68.868 -0.651 0.000 1.001 160 T HN 0.210 nan 8.240 nan 0.000 0.531 161 P HA 0.205 nan 4.420 nan 0.000 0.271 161 P C -0.371 176.890 177.300 -0.064 0.000 1.244 161 P CA -0.672 62.421 63.100 -0.011 0.000 0.793 161 P CB 0.242 31.994 31.700 0.086 0.000 0.984 162 V N 2.119 121.986 119.914 -0.079 0.000 2.599 162 V HA -0.006 4.114 4.120 -0.001 0.000 0.300 162 V C 0.760 176.745 176.094 -0.181 0.000 1.034 162 V CA 0.823 63.041 62.300 -0.136 0.000 1.115 162 V CB -0.346 31.423 31.823 -0.091 0.000 0.934 162 V HN 0.462 nan 8.190 nan 0.000 0.485 163 E N 3.364 123.328 120.200 -0.394 0.000 2.263 163 E HA 0.518 4.868 4.350 -0.001 0.000 0.264 163 E C -0.623 175.709 176.600 -0.448 0.000 0.923 163 E CA -0.686 55.434 56.400 -0.466 0.000 0.802 163 E CB 2.536 31.776 29.700 -0.766 0.000 1.228 163 E HN 0.742 nan 8.360 nan 0.000 0.417 164 E N 0.381 120.482 120.200 -0.166 0.000 2.210 164 E HA 0.551 4.901 4.350 -0.001 0.000 0.266 164 E C -1.217 175.474 176.600 0.153 0.000 0.883 164 E CA -0.735 55.669 56.400 0.007 0.000 0.761 164 E CB 1.552 31.254 29.700 0.003 0.000 1.156 164 E HN 0.542 nan 8.360 nan 0.000 0.412 165 A N 5.167 128.127 122.820 0.232 0.000 2.388 165 A HA 0.433 4.753 4.320 -0.001 0.000 0.257 165 A C -2.326 175.282 177.584 0.041 0.000 1.095 165 A CA -1.131 50.995 52.037 0.148 0.000 0.791 165 A CB 0.068 19.099 19.000 0.052 0.000 1.029 165 A HN 0.479 nan 8.150 nan 0.000 0.489 166 P HA 0.291 nan 4.420 nan 0.000 0.273 166 P C -0.626 176.673 177.300 -0.002 0.000 1.250 166 P CA -0.076 63.028 63.100 0.007 0.000 0.793 166 P CB 0.467 32.178 31.700 0.017 0.000 1.011 167 K N 0.307 120.711 120.400 0.006 0.000 2.469 167 K HA 0.659 4.978 4.320 -0.001 0.000 0.254 167 K C -0.379 176.225 176.600 0.006 0.000 0.939 167 K CA -0.692 55.594 56.287 -0.003 0.000 0.812 167 K CB 2.195 34.691 32.500 -0.007 0.000 1.301 167 K HN 0.832 nan 8.250 nan 0.000 0.433 168 G N 0.959 109.760 108.800 0.001 0.000 2.655 168 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.680 168 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.680 168 G C 0.435 175.343 174.900 0.013 0.000 1.302 168 G CA -0.041 45.063 45.100 0.006 0.000 0.872 168 G HN 0.713 nan 8.290 nan 0.000 0.540 169 M N 0.200 119.806 119.600 0.010 0.000 2.192 169 M HA -0.157 4.323 4.480 -0.001 0.000 0.259 169 M C 2.372 178.683 176.300 0.017 0.000 1.071 169 M CA 3.024 58.331 55.300 0.010 0.000 1.082 169 M CB -0.403 32.200 32.600 0.005 0.000 1.373 169 M HN 0.746 nan 8.290 nan 0.000 0.408 170 L N -2.625 118.613 121.223 0.024 0.000 2.270 170 L HA 0.240 4.579 4.340 -0.001 0.000 0.210 170 L C 2.415 179.333 176.870 0.080 0.000 1.104 170 L CA 0.853 55.715 54.840 0.037 0.000 0.804 170 L CB -1.249 40.830 42.059 0.033 0.000 0.937 170 L HN 0.165 nan 8.230 nan 0.000 0.450 171 A N 0.680 123.548 122.820 0.079 0.000 1.929 171 A HA 0.011 4.331 4.320 -0.001 0.000 0.216 171 A C 1.473 179.168 177.584 0.184 0.000 1.176 171 A CA 0.436 52.545 52.037 0.121 0.000 0.628 171 A CB -0.403 18.626 19.000 0.049 0.000 0.816 171 A HN 0.431 nan 8.150 nan 0.000 0.444 172 R N -0.939 119.624 120.500 0.105 0.000 2.694 172 R HA 0.461 4.800 4.340 -0.001 0.000 0.268 172 R C 0.554 176.905 176.300 0.086 0.000 1.061 172 R CA 0.796 56.954 56.100 0.098 0.000 1.133 172 R CB 0.249 30.572 30.300 0.038 0.000 1.020 172 R HN 0.665 nan 8.270 nan 0.000 0.475 173 G N 0.078 108.928 108.800 0.084 0.000 2.354 173 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.582 173 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.582 173 G C -1.220 173.694 174.900 0.024 0.000 1.316 173 G CA -1.009 44.083 45.100 -0.013 0.000 0.995 173 G HN 0.464 nan 8.290 nan 0.000 0.573 174 S N -0.189 115.465 115.700 -0.077 0.000 2.525 174 S HA 0.711 5.180 4.470 -0.001 0.000 0.278 174 S C -1.096 173.422 174.600 -0.136 0.000 1.234 174 S CA -0.149 58.048 58.200 -0.006 0.000 1.058 174 S CB 0.834 64.027 63.200 -0.012 0.000 0.983 174 S HN 0.486 nan 8.310 nan 0.000 0.495 175 Y N 0.838 121.122 120.300 -0.027 0.000 2.376 175 Y HA 0.416 4.965 4.550 -0.001 0.000 0.340 175 Y C 0.418 176.267 175.900 -0.085 0.000 0.965 175 Y CA -0.723 57.352 58.100 -0.042 0.000 1.078 175 Y CB 1.617 40.041 38.460 -0.060 0.000 1.193 175 Y HN 0.476 nan 8.280 nan 0.000 0.452 176 S N 3.966 119.705 115.700 0.065 0.000 2.489 176 S HA 0.677 5.146 4.470 -0.001 0.000 0.291 176 S C -0.829 173.742 174.600 -0.048 0.000 1.151 176 S CA -0.483 57.701 58.200 -0.027 0.000 1.082 176 S CB 0.668 63.846 63.200 -0.037 0.000 1.019 176 S HN 0.360 nan 8.310 nan 0.000 0.492 177 I N 2.778 123.179 120.570 -0.283 0.000 2.509 177 I HA 0.380 4.549 4.170 -0.001 0.000 0.293 177 I C -0.106 175.884 176.117 -0.212 0.000 1.020 177 I CA -0.348 60.739 61.300 -0.355 0.000 1.088 177 I CB 1.662 39.043 38.000 -1.032 0.000 1.267 177 I HN 0.415 nan 8.210 nan 0.000 0.430 178 K N 4.169 124.547 120.400 -0.037 0.000 2.367 178 K HA 0.634 4.954 4.320 -0.001 0.000 0.263 178 K C -0.831 175.659 176.600 -0.184 0.000 1.000 178 K CA -0.400 55.847 56.287 -0.068 0.000 0.891 178 K CB 1.500 34.001 32.500 0.000 0.000 1.117 178 K HN 0.575 nan 8.250 nan 0.000 0.443 179 S N 2.099 117.576 115.700 -0.370 0.000 2.578 179 S HA 0.564 5.033 4.470 -0.001 0.000 0.301 179 S C -0.719 173.455 174.600 -0.710 0.000 1.091 179 S CA -0.830 56.992 58.200 -0.631 0.000 1.032 179 S CB 1.742 64.357 63.200 -0.975 0.000 1.064 179 S HN 0.596 nan 8.310 nan 0.000 0.508 180 R N 1.112 121.329 120.500 -0.471 0.000 2.561 180 R HA 0.439 4.779 4.340 -0.001 0.000 0.266 180 R C -2.301 174.112 176.300 0.189 0.000 1.091 180 R CA -0.537 55.496 56.100 -0.112 0.000 0.927 180 R CB 0.965 31.192 30.300 -0.122 0.000 1.240 180 R HN 0.563 nan 8.270 nan 0.000 0.449 181 F N 3.035 123.132 119.950 0.244 0.000 2.427 181 F HA 0.543 5.069 4.527 -0.001 0.000 0.348 181 F C -0.400 175.517 175.800 0.195 0.000 1.125 181 F CA 0.096 58.249 58.000 0.256 0.000 0.989 181 F CB 1.969 41.157 39.000 0.313 0.000 1.165 181 F HN 0.565 nan 8.300 nan 0.000 0.442 182 T N 3.288 117.746 114.554 -0.160 0.000 2.618 182 T HA 0.617 4.967 4.350 -0.001 0.000 0.286 182 T C -1.581 173.019 174.700 -0.167 0.000 1.027 182 T CA -0.303 61.739 62.100 -0.097 0.000 1.063 182 T CB 1.270 70.070 68.868 -0.114 0.000 1.440 182 T HN 0.684 nan 8.240 nan 0.000 0.505 183 D N -0.923 119.410 120.400 -0.112 0.000 2.895 183 D HA 0.381 5.020 4.640 -0.001 0.000 0.320 183 D C 0.311 176.573 176.300 -0.064 0.000 1.249 183 D CA -0.437 53.521 54.000 -0.070 0.000 0.997 183 D CB -0.185 40.657 40.800 0.069 0.000 1.430 183 D HN 0.358 nan 8.370 nan 0.000 0.558 184 D N -0.193 120.185 120.400 -0.037 0.000 2.106 184 D HA -0.146 4.494 4.640 -0.001 0.000 0.191 184 D C 0.782 177.061 176.300 -0.034 0.000 0.997 184 D CA 1.278 55.258 54.000 -0.032 0.000 0.834 184 D CB -0.223 40.567 40.800 -0.016 0.000 0.956 184 D HN 0.448 nan 8.370 nan 0.000 0.448 185 D N 0.814 121.197 120.400 -0.028 0.000 2.407 185 D HA -0.101 4.538 4.640 -0.001 0.000 0.234 185 D C 0.478 176.741 176.300 -0.061 0.000 1.029 185 D CA 0.387 54.366 54.000 -0.035 0.000 0.937 185 D CB 0.042 40.828 40.800 -0.023 0.000 0.882 185 D HN 0.366 nan 8.370 nan 0.000 0.531 186 K N -0.566 119.789 120.400 -0.076 0.000 3.088 186 K HA -0.134 4.185 4.320 -0.001 0.000 0.273 186 K C -0.284 176.241 176.600 -0.124 0.000 1.111 186 K CA 0.456 56.690 56.287 -0.087 0.000 0.803 186 K CB -2.289 30.176 32.500 -0.058 0.000 1.226 186 K HN 0.118 nan 8.250 nan 0.000 0.485 187 T N 1.594 116.027 114.554 -0.201 0.000 2.834 187 T HA 0.011 4.361 4.350 -0.001 0.000 0.298 187 T C 0.272 174.761 174.700 -0.352 0.000 0.966 187 T CA -0.275 61.644 62.100 -0.301 0.000 1.141 187 T CB 0.804 69.383 68.868 -0.481 0.000 0.905 187 T HN 0.081 nan 8.240 nan 0.000 0.535 188 D N 1.930 122.227 120.400 -0.172 0.000 2.545 188 D HA 0.006 4.645 4.640 -0.001 0.000 0.227 188 D C 1.272 177.587 176.300 0.024 0.000 1.150 188 D CA -0.217 53.752 54.000 -0.051 0.000 1.046 188 D CB -0.093 40.712 40.800 0.008 0.000 1.098 188 D HN 0.508 nan 8.370 nan 0.000 0.502 189 H N 2.033 121.192 119.070 0.148 0.000 2.422 189 H HA 0.020 4.575 4.556 -0.001 0.000 0.298 189 H C 0.594 176.060 175.328 0.229 0.000 1.098 189 H CA 0.827 56.995 56.048 0.199 0.000 1.315 189 H CB 0.517 30.454 29.762 0.291 0.000 1.382 189 H HN 0.348 nan 8.280 nan 0.000 0.523 190 L N -0.208 121.260 121.223 0.409 0.000 3.077 190 L HA 0.129 4.469 4.340 -0.001 0.000 0.254 190 L C -1.332 175.875 176.870 0.562 0.000 0.959 190 L CA -0.049 55.046 54.840 0.424 0.000 1.030 190 L CB 1.810 44.094 42.059 0.376 0.000 1.679 190 L HN -0.107 nan 8.230 nan 0.000 0.468 191 S N 3.166 119.165 115.700 0.498 0.000 2.538 191 S HA 0.853 5.323 4.470 -0.001 0.000 0.288 191 S C -1.593 173.346 174.600 0.565 0.000 1.108 191 S CA -0.493 57.944 58.200 0.395 0.000 0.971 191 S CB 1.868 65.171 63.200 0.171 0.000 1.041 191 S HN 0.574 nan 8.310 nan 0.000 0.483 192 W N 1.086 122.519 121.300 0.221 0.000 3.146 192 W HA 0.764 5.424 4.660 -0.001 0.000 0.319 192 W C -1.558 175.170 176.519 0.348 0.000 1.258 192 W CA -0.811 56.699 57.345 0.275 0.000 1.189 192 W CB 0.496 30.147 29.460 0.319 0.000 1.412 192 W HN 0.434 nan 8.180 nan 0.000 0.567 193 E N 2.215 122.715 120.200 0.500 0.000 2.238 193 E HA 0.520 4.870 4.350 -0.001 0.000 0.267 193 E C -0.793 176.172 176.600 0.607 0.000 0.887 193 E CA -0.874 55.745 56.400 0.366 0.000 0.769 193 E CB 1.985 31.796 29.700 0.184 0.000 1.187 193 E HN 0.508 nan 8.360 nan 0.000 0.416 194 W N 0.881 122.285 121.300 0.174 0.000 3.025 194 W HA 0.513 5.172 4.660 -0.001 0.000 0.343 194 W C -1.538 175.025 176.519 0.075 0.000 1.246 194 W CA -0.958 56.462 57.345 0.123 0.000 1.178 194 W CB 0.144 29.647 29.460 0.072 0.000 1.463 194 W HN 0.394 nan 8.180 nan 0.000 0.578 195 N N 0.597 119.384 118.700 0.146 0.000 2.312 195 N HA 0.721 5.460 4.740 -0.001 0.000 0.296 195 N C -1.689 173.870 175.510 0.082 0.000 1.193 195 N CA -0.651 52.404 53.050 0.009 0.000 0.773 195 N CB 2.559 41.070 38.487 0.040 0.000 1.435 195 N HN 0.358 nan 8.380 nan 0.000 0.484 196 L N 0.057 121.320 121.223 0.067 0.000 2.393 196 L HA 0.713 5.053 4.340 -0.001 0.000 0.260 196 L C -1.298 175.677 176.870 0.175 0.000 1.002 196 L CA -0.159 54.773 54.840 0.155 0.000 0.818 196 L CB 2.397 44.479 42.059 0.037 0.000 1.369 196 L HN 0.609 nan 8.230 nan 0.000 0.412 197 T N 5.011 119.666 114.554 0.168 0.000 3.011 197 T HA 0.553 4.903 4.350 -0.001 0.000 0.303 197 T C -0.688 174.077 174.700 0.108 0.000 0.997 197 T CA -0.323 61.875 62.100 0.164 0.000 1.007 197 T CB 0.984 69.927 68.868 0.125 0.000 1.017 197 T HN 0.326 nan 8.240 nan 0.000 0.443 198 I N 3.577 124.223 120.570 0.128 0.000 2.428 198 I HA 0.461 4.631 4.170 -0.001 0.000 0.289 198 I C 0.495 176.619 176.117 0.013 0.000 1.019 198 I CA -0.322 60.995 61.300 0.028 0.000 1.351 198 I CB 0.837 38.870 38.000 0.054 0.000 1.412 198 I HN 0.521 nan 8.210 nan 0.000 0.513 199 K N 3.999 124.363 120.400 -0.061 0.000 2.482 199 K HA 0.287 4.606 4.320 -0.001 0.000 0.257 199 K C 0.567 177.105 176.600 -0.104 0.000 0.969 199 K CA -0.871 55.383 56.287 -0.054 0.000 0.842 199 K CB 2.824 35.307 32.500 -0.029 0.000 1.359 199 K HN 0.336 nan 8.250 nan 0.000 0.441 200 K N 0.555 120.915 120.400 -0.065 0.000 2.113 200 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 200 K C 0.182 176.713 176.600 -0.116 0.000 1.047 200 K CA 1.829 58.073 56.287 -0.071 0.000 0.928 200 K CB 0.223 32.703 32.500 -0.033 0.000 0.716 200 K HN 0.505 nan 8.250 nan 0.000 0.446 201 D N -2.710 117.621 120.400 -0.115 0.000 2.610 201 D HA 0.083 4.723 4.640 -0.001 0.000 0.271 201 D C -1.101 175.123 176.300 -0.126 0.000 1.174 201 D CA -0.716 53.198 54.000 -0.144 0.000 0.949 201 D CB 0.412 41.206 40.800 -0.009 0.000 1.430 201 D HN 0.073 nan 8.370 nan 0.000 0.467 202 W N 2.290 123.603 121.300 0.022 0.000 2.688 202 W HA 0.111 4.770 4.660 -0.001 0.000 0.377 202 W C 1.160 177.696 176.519 0.028 0.000 0.970 202 W CA 0.161 57.520 57.345 0.024 0.000 2.113 202 W CB -0.619 28.852 29.460 0.019 0.000 0.796 202 W HN 0.329 nan 8.180 nan 0.000 0.636 203 K N 0.000 120.498 120.400 0.163 0.000 2.780 203 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 203 K CA 0.000 56.359 56.287 0.121 0.000 0.838 203 K CB 0.000 32.583 32.500 0.138 0.000 1.064 203 K HN 0.000 nan 8.250 nan 0.000 0.543