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 3hy8_1_A DATA FIRST_RESID 48 DATA SEQUENCE FEETHLTSLD PVKQFAAWFE EAVQCPDIGE ANAMCLATCT RDGKPSARML DATA SEQUENCE LLKGFGKDGF RFFTNFESRK GKELDSNPFA SLVFYWEPLN RQVRVEGPVK DATA SEQUENCE KLPEEEAECY FHSRPKSSQI GAVVSHQSSV IPDREYLRKK NEELEQLYQD DATA SEQUENCE QEVPKPKSWG GYVLYPQVME FWQGQTNRLH DWIVFRRGLP TXXXPLGPMT DATA SEQUENCE HRGEEDWLYE RLAP 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 48 F HA 0.000 nan 4.527 nan 0.000 0.279 48 F C 0.000 175.800 175.800 -0.000 0.000 0.967 48 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 48 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 49 E N 4.122 124.593 120.200 0.451 0.000 2.351 49 E HA -0.070 4.279 4.350 -0.002 0.000 0.241 49 E C -0.387 176.262 176.600 0.082 0.000 1.243 49 E CA 0.376 56.908 56.400 0.219 0.000 0.963 49 E CB 0.253 30.077 29.700 0.207 0.000 1.042 49 E HN 0.495 nan 8.360 nan 0.000 0.468 50 E N 2.759 122.891 120.200 -0.113 0.000 2.343 50 E HA 0.011 4.360 4.350 -0.002 0.000 0.269 50 E C 1.009 177.536 176.600 -0.121 0.000 1.047 50 E CA 0.305 56.503 56.400 -0.337 0.000 0.874 50 E CB 1.289 30.793 29.700 -0.327 0.000 1.033 50 E HN 0.554 nan 8.360 nan 0.000 0.409 51 T N 3.150 117.603 114.554 -0.168 0.000 2.481 51 T HA -0.377 3.972 4.350 -0.002 0.000 0.229 51 T C 0.277 175.094 174.700 0.195 0.000 1.382 51 T CA 2.907 64.999 62.100 -0.014 0.000 1.082 51 T CB -0.391 68.451 68.868 -0.044 0.000 0.821 51 T HN 0.750 nan 8.240 nan 0.000 0.457 52 H N -1.635 117.386 119.070 -0.082 0.000 3.954 52 H HA 0.262 4.817 4.556 -0.002 0.000 0.455 52 H C -0.563 174.733 175.328 -0.053 0.000 1.656 52 H CA 0.004 56.031 56.048 -0.036 0.000 0.928 52 H CB -1.197 28.575 29.762 0.016 0.000 3.025 52 H HN 0.369 nan 8.280 nan 0.000 0.522 53 L N -0.660 120.531 121.223 -0.054 0.000 2.448 53 L HA 0.429 4.768 4.340 -0.002 0.000 0.258 53 L C 1.240 178.017 176.870 -0.154 0.000 1.104 53 L CA 0.060 54.800 54.840 -0.166 0.000 0.800 53 L CB 0.915 42.810 42.059 -0.274 0.000 1.241 53 L HN 0.086 nan 8.230 nan 0.000 0.472 54 T N -1.948 112.489 114.554 -0.195 0.000 3.018 54 T HA 0.055 4.404 4.350 -0.002 0.000 0.246 54 T C 0.307 174.921 174.700 -0.145 0.000 1.026 54 T CA 0.205 62.223 62.100 -0.137 0.000 1.081 54 T CB 0.369 69.173 68.868 -0.106 0.000 0.970 54 T HN 0.500 nan 8.240 nan 0.000 0.475 55 S N -0.123 115.450 115.700 -0.211 0.000 2.541 55 S HA 0.516 4.985 4.470 -0.002 0.000 0.271 55 S C -0.382 174.086 174.600 -0.219 0.000 1.133 55 S CA -0.738 57.354 58.200 -0.180 0.000 0.876 55 S CB 1.029 64.131 63.200 -0.163 0.000 1.105 55 S HN 0.205 nan 8.310 nan 0.000 0.470 56 L N 1.919 123.069 121.223 -0.122 0.000 2.627 56 L HA 0.351 4.690 4.340 -0.002 0.000 0.232 56 L C 0.246 177.090 176.870 -0.044 0.000 1.150 56 L CA 0.164 54.980 54.840 -0.039 0.000 0.917 56 L CB -0.131 41.960 42.059 0.054 0.000 1.104 56 L HN 0.535 nan 8.230 nan 0.000 0.445 57 D N 0.260 120.526 120.400 -0.224 0.000 2.349 57 D HA 0.206 4.845 4.640 -0.002 0.000 0.232 57 D C -1.800 174.116 176.300 -0.642 0.000 1.071 57 D CA -2.129 51.681 54.000 -0.315 0.000 0.832 57 D CB 2.257 42.991 40.800 -0.111 0.000 1.086 57 D HN -0.195 nan 8.370 nan 0.000 0.504 58 P HA -0.155 nan 4.420 nan 0.000 0.216 58 P C 1.464 178.556 177.300 -0.347 0.000 1.150 58 P CA 0.666 63.097 63.100 -1.115 0.000 0.843 58 P CB 0.445 31.227 31.700 -1.531 0.000 0.787 59 V N -0.194 119.603 119.914 -0.195 0.000 2.548 59 V HA -0.156 3.963 4.120 -0.002 0.000 0.249 59 V C 2.102 178.279 176.094 0.138 0.000 1.055 59 V CA 1.610 63.953 62.300 0.072 0.000 1.065 59 V CB -1.003 30.881 31.823 0.102 0.000 0.681 59 V HN 0.146 nan 8.190 nan 0.000 0.462 60 K N -0.112 120.290 120.400 0.004 0.000 2.366 60 K HA -0.130 4.189 4.320 -0.002 0.000 0.198 60 K C 2.172 178.746 176.600 -0.043 0.000 1.044 60 K CA 0.752 57.053 56.287 0.023 0.000 0.973 60 K CB 0.028 32.514 32.500 -0.025 0.000 0.767 60 K HN 0.350 nan 8.250 nan 0.000 0.475 61 Q N 0.492 120.178 119.800 -0.190 0.000 2.163 61 Q HA -0.083 4.256 4.340 -0.002 0.000 0.198 61 Q C 1.654 177.539 176.000 -0.192 0.000 0.954 61 Q CA 1.128 56.688 55.803 -0.405 0.000 0.851 61 Q CB -0.223 27.944 28.738 -0.951 0.000 0.928 61 Q HN 0.270 nan 8.270 nan 0.000 0.459 62 F N 0.504 120.439 119.950 -0.025 0.000 2.134 62 F HA -0.069 4.457 4.527 -0.002 0.000 0.299 62 F C 1.836 177.740 175.800 0.173 0.000 1.097 62 F CA 1.511 59.613 58.000 0.170 0.000 1.264 62 F CB -0.575 38.463 39.000 0.063 0.000 1.001 62 F HN 0.143 nan 8.300 nan 0.000 0.479 63 A N 0.956 123.927 122.820 0.253 0.000 1.859 63 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 63 A C 2.472 180.156 177.584 0.167 0.000 1.198 63 A CA 2.364 54.590 52.037 0.315 0.000 0.629 63 A CB -1.739 17.491 19.000 0.383 0.000 0.830 63 A HN 0.564 nan 8.150 nan 0.000 0.446 64 A N -2.086 120.798 122.820 0.106 0.000 1.940 64 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 64 A C 1.947 179.621 177.584 0.152 0.000 1.176 64 A CA 1.685 53.779 52.037 0.095 0.000 0.631 64 A CB -0.790 18.248 19.000 0.064 0.000 0.814 64 A HN 0.738 nan 8.150 nan 0.000 0.446 65 W N -1.305 119.921 121.300 -0.124 0.000 2.418 65 W HA 0.004 4.663 4.660 -0.002 0.000 0.292 65 W C 1.984 178.223 176.519 -0.466 0.000 1.213 65 W CA 0.582 57.829 57.345 -0.164 0.000 1.283 65 W CB -1.084 28.436 29.460 0.101 0.000 1.119 65 W HN 0.442 nan 8.180 nan 0.000 0.542 66 F N 1.513 121.190 119.950 -0.455 0.000 2.146 66 F HA -0.168 4.358 4.527 -0.002 0.000 0.298 66 F C 2.367 177.918 175.800 -0.415 0.000 1.096 66 F CA 2.281 59.885 58.000 -0.660 0.000 1.275 66 F CB -0.720 37.852 39.000 -0.714 0.000 1.008 66 F HN -0.052 nan 8.300 nan 0.000 0.480 67 E N 0.160 120.194 120.200 -0.277 0.000 2.110 67 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 67 E C 1.991 178.377 176.600 -0.355 0.000 0.988 67 E CA 1.446 57.665 56.400 -0.302 0.000 0.804 67 E CB -0.247 29.401 29.700 -0.086 0.000 0.745 67 E HN 0.594 nan 8.360 nan 0.000 0.458 68 E N -0.247 119.756 120.200 -0.328 0.000 2.268 68 E HA -0.143 4.206 4.350 -0.002 0.000 0.195 68 E C 1.826 178.152 176.600 -0.458 0.000 0.995 68 E CA 0.640 56.844 56.400 -0.326 0.000 0.836 68 E CB 0.045 29.578 29.700 -0.278 0.000 0.763 68 E HN 0.319 nan 8.360 nan 0.000 0.491 69 A N 0.667 123.064 122.820 -0.704 0.000 1.874 69 A HA -0.073 4.246 4.320 -0.002 0.000 0.214 69 A C 2.423 179.645 177.584 -0.604 0.000 1.189 69 A CA 0.598 52.125 52.037 -0.850 0.000 0.615 69 A CB -0.436 17.590 19.000 -1.622 0.000 0.830 69 A HN 0.095 nan 8.150 nan 0.000 0.443 70 V N 0.477 120.002 119.914 -0.649 0.000 2.469 70 V HA -0.233 3.886 4.120 -0.002 0.000 0.251 70 V C 2.174 178.091 176.094 -0.294 0.000 1.064 70 V CA 1.855 63.874 62.300 -0.468 0.000 1.066 70 V CB -0.674 30.832 31.823 -0.528 0.000 0.667 70 V HN 0.548 nan 8.190 nan 0.000 0.461 71 Q N -1.176 118.453 119.800 -0.284 0.000 2.365 71 Q HA 0.099 4.438 4.340 -0.002 0.000 0.203 71 Q C 0.610 176.505 176.000 -0.176 0.000 0.929 71 Q CA 0.157 55.843 55.803 -0.194 0.000 0.948 71 Q CB -0.124 28.511 28.738 -0.171 0.000 1.043 71 Q HN 0.649 nan 8.270 nan 0.000 0.505 72 C N 1.738 120.914 119.300 -0.208 0.000 2.285 72 C HA 0.344 4.803 4.460 -0.002 0.000 0.335 72 C C -1.234 173.680 174.990 -0.126 0.000 1.267 72 C CA -1.875 57.041 59.018 -0.169 0.000 1.762 72 C CB 0.524 28.141 27.740 -0.204 0.000 2.365 72 C HN 0.202 nan 8.230 nan 0.000 0.527 73 P HA -0.091 nan 4.420 nan 0.000 0.218 73 P C 0.803 178.069 177.300 -0.056 0.000 1.148 73 P CA 1.514 64.575 63.100 -0.067 0.000 0.822 73 P CB 0.080 31.747 31.700 -0.055 0.000 0.784 74 D N -1.082 119.281 120.400 -0.062 0.000 2.355 74 D HA 0.041 4.680 4.640 -0.002 0.000 0.218 74 D C 0.740 177.014 176.300 -0.044 0.000 1.004 74 D CA 0.571 54.542 54.000 -0.048 0.000 0.880 74 D CB 0.349 41.119 40.800 -0.049 0.000 0.911 74 D HN 0.278 nan 8.370 nan 0.000 0.528 75 I N 0.993 121.527 120.570 -0.061 0.000 2.328 75 I HA 0.180 4.349 4.170 -0.002 0.000 0.287 75 I C 1.503 177.608 176.117 -0.021 0.000 1.012 75 I CA -0.556 60.722 61.300 -0.038 0.000 1.195 75 I CB 2.097 40.045 38.000 -0.086 0.000 1.350 75 I HN -0.162 nan 8.210 nan 0.000 0.464 76 G N 5.263 114.072 108.800 0.016 0.000 2.425 76 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.213 76 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.213 76 G C 0.613 175.550 174.900 0.061 0.000 1.201 76 G CA 0.221 45.338 45.100 0.029 0.000 0.799 76 G HN 0.543 nan 8.290 nan 0.000 0.534 77 E N 1.294 121.557 120.200 0.105 0.000 2.373 77 E HA 0.442 4.791 4.350 -0.002 0.000 0.233 77 E C 1.041 177.800 176.600 0.266 0.000 1.035 77 E CA -0.294 56.206 56.400 0.167 0.000 0.930 77 E CB 1.167 30.961 29.700 0.157 0.000 1.278 77 E HN 0.261 nan 8.360 nan 0.000 0.452 78 A N 2.984 125.954 122.820 0.250 0.000 2.067 78 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 78 A C 1.567 179.657 177.584 0.842 0.000 1.158 78 A CA 1.053 53.331 52.037 0.400 0.000 0.661 78 A CB -0.237 18.708 19.000 -0.092 0.000 0.801 78 A HN 0.415 nan 8.150 nan 0.000 0.452 79 N N 0.269 119.399 118.700 0.717 0.000 2.314 79 N HA 0.254 4.993 4.740 -0.002 0.000 0.200 79 N C 0.308 176.139 175.510 0.536 0.000 1.135 79 N CA 0.610 54.152 53.050 0.820 0.000 0.835 79 N CB -0.290 38.620 38.487 0.705 0.000 0.989 79 N HN 0.292 nan 8.380 nan 0.000 0.478 80 A N 1.448 124.509 122.820 0.401 0.000 2.409 80 A HA 0.564 4.883 4.320 -0.002 0.000 0.262 80 A C 0.456 178.030 177.584 -0.017 0.000 1.113 80 A CA -0.467 51.674 52.037 0.174 0.000 0.790 80 A CB 0.104 19.191 19.000 0.144 0.000 1.046 80 A HN 0.548 nan 8.150 nan 0.000 0.496 81 M N 1.851 121.313 119.600 -0.231 0.000 2.569 81 M HA 0.584 5.063 4.480 -0.002 0.000 0.279 81 M C -1.018 175.041 176.300 -0.402 0.000 1.253 81 M CA -0.667 54.280 55.300 -0.587 0.000 0.867 81 M CB 1.656 33.552 32.600 -1.174 0.000 1.727 81 M HN 0.547 nan 8.290 nan 0.000 0.467 82 C N 3.233 122.287 119.300 -0.409 0.000 2.273 82 C HA 0.761 5.220 4.460 -0.002 0.000 0.328 82 C C -0.483 174.304 174.990 -0.340 0.000 1.275 82 C CA -0.528 58.312 59.018 -0.296 0.000 1.704 82 C CB 0.351 27.952 27.740 -0.233 0.000 2.326 82 C HN 0.850 nan 8.230 nan 0.000 0.517 83 L N 6.911 127.943 121.223 -0.318 0.000 2.272 83 L HA 0.722 5.061 4.340 -0.002 0.000 0.289 83 L C 0.210 176.935 176.870 -0.242 0.000 1.032 83 L CA 0.210 54.841 54.840 -0.349 0.000 0.810 83 L CB 1.093 42.873 42.059 -0.465 0.000 1.205 83 L HN 0.855 nan 8.230 nan 0.000 0.422 84 A N 3.591 126.286 122.820 -0.209 0.000 2.292 84 A HA 0.814 5.133 4.320 -0.002 0.000 0.319 84 A C -0.128 177.387 177.584 -0.115 0.000 1.206 84 A CA 0.187 52.138 52.037 -0.145 0.000 0.835 84 A CB 0.646 19.570 19.000 -0.127 0.000 1.164 84 A HN 0.830 nan 8.150 nan 0.000 0.505 85 T N -1.637 112.864 114.554 -0.089 0.000 2.816 85 T HA 0.742 5.092 4.350 -0.002 0.000 0.299 85 T C -0.361 174.318 174.700 -0.036 0.000 1.230 85 T CA -0.176 61.889 62.100 -0.059 0.000 1.007 85 T CB 0.885 69.705 68.868 -0.079 0.000 1.289 85 T HN 2.033 nan 8.240 nan 0.000 0.508 86 C N -0.387 118.906 119.300 -0.011 0.000 3.311 86 C HA 0.912 5.371 4.460 -0.002 0.000 0.325 86 C C 0.488 175.484 174.990 0.011 0.000 1.352 86 C CA -0.279 58.737 59.018 -0.004 0.000 1.308 86 C CB 0.848 28.587 27.740 -0.001 0.000 1.619 86 C HN 1.375 nan 8.230 nan 0.000 0.469 87 T N -0.768 113.790 114.554 0.007 0.000 2.788 87 T HA 0.351 4.700 4.350 -0.002 0.000 0.287 87 T C 0.938 175.653 174.700 0.025 0.000 1.007 87 T CA 0.005 62.112 62.100 0.013 0.000 1.005 87 T CB 0.657 69.529 68.868 0.007 0.000 1.012 87 T HN 0.932 nan 8.240 nan 0.000 0.530 88 R N 0.421 120.939 120.500 0.029 0.000 2.127 88 R HA -0.082 4.257 4.340 -0.002 0.000 0.238 88 R C 1.786 178.100 176.300 0.023 0.000 1.134 88 R CA 1.726 57.849 56.100 0.039 0.000 0.975 88 R CB -0.943 29.378 30.300 0.035 0.000 0.865 88 R HN 0.831 nan 8.270 nan 0.000 0.447 89 D N -1.660 118.748 120.400 0.014 0.000 2.087 89 D HA -0.046 4.594 4.640 -0.002 0.000 0.192 89 D C 0.786 177.087 176.300 0.002 0.000 0.993 89 D CA 2.317 56.321 54.000 0.006 0.000 0.828 89 D CB 0.024 40.826 40.800 0.003 0.000 0.968 89 D HN 0.459 nan 8.370 nan 0.000 0.448 90 G N -1.180 107.621 108.800 0.001 0.000 2.263 90 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.207 90 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.207 90 G C -0.685 174.209 174.900 -0.009 0.000 1.072 90 G CA -0.615 44.482 45.100 -0.005 0.000 0.800 90 G HN -0.034 nan 8.290 nan 0.000 0.491 91 K N 1.936 122.331 120.400 -0.008 0.000 2.334 91 K HA 0.484 4.803 4.320 -0.002 0.000 0.265 91 K C -2.289 174.302 176.600 -0.016 0.000 1.039 91 K CA -2.170 54.110 56.287 -0.012 0.000 0.920 91 K CB 2.454 34.949 32.500 -0.009 0.000 1.160 91 K HN 0.305 nan 8.250 nan 0.000 0.451 92 P HA 0.219 nan 4.420 nan 0.000 0.276 92 P C -0.564 176.714 177.300 -0.036 0.000 1.252 92 P CA -0.342 62.739 63.100 -0.032 0.000 0.802 92 P CB 1.187 32.863 31.700 -0.039 0.000 1.035 93 S N -0.561 115.112 115.700 -0.046 0.000 2.570 93 S HA 0.852 5.321 4.470 -0.002 0.000 0.270 93 S C -1.456 173.102 174.600 -0.070 0.000 1.149 93 S CA -0.783 57.387 58.200 -0.050 0.000 0.837 93 S CB 1.474 64.650 63.200 -0.040 0.000 1.124 93 S HN 0.760 nan 8.310 nan 0.000 0.465 94 A N 1.297 124.072 122.820 -0.074 0.000 2.566 94 A HA 0.918 5.237 4.320 -0.002 0.000 0.297 94 A C -1.084 176.446 177.584 -0.090 0.000 1.059 94 A CA -0.911 51.066 52.037 -0.099 0.000 0.691 94 A CB 1.569 20.503 19.000 -0.110 0.000 1.282 94 A HN 1.432 nan 8.150 nan 0.000 0.401 95 R N 1.872 122.307 120.500 -0.108 0.000 2.680 95 R HA 0.610 4.949 4.340 -0.002 0.000 0.269 95 R C -1.400 174.835 176.300 -0.109 0.000 1.026 95 R CA -0.879 55.170 56.100 -0.085 0.000 0.889 95 R CB 0.362 30.628 30.300 -0.056 0.000 1.241 95 R HN 0.571 nan 8.270 nan 0.000 0.463 96 M N 1.438 120.991 119.600 -0.078 0.000 2.245 96 M HA 0.399 4.878 4.480 -0.002 0.000 0.330 96 M C -0.314 175.945 176.300 -0.069 0.000 1.098 96 M CA -0.413 54.839 55.300 -0.081 0.000 1.172 96 M CB -0.048 32.530 32.600 -0.036 0.000 1.467 96 M HN 0.674 nan 8.290 nan 0.000 0.454 97 L N 1.375 122.548 121.223 -0.083 0.000 2.622 97 L HA 0.545 4.884 4.340 -0.002 0.000 0.258 97 L C -1.578 175.304 176.870 0.019 0.000 0.996 97 L CA -0.257 54.560 54.840 -0.039 0.000 0.858 97 L CB 2.102 44.069 42.059 -0.152 0.000 1.449 97 L HN 0.584 nan 8.230 nan 0.000 0.411 98 L N 2.859 124.159 121.223 0.128 0.000 2.295 98 L HA 0.484 4.823 4.340 -0.002 0.000 0.285 98 L C -0.623 176.407 176.870 0.267 0.000 1.035 98 L CA -0.830 54.135 54.840 0.209 0.000 0.806 98 L CB 1.654 43.864 42.059 0.252 0.000 1.214 98 L HN 0.448 nan 8.230 nan 0.000 0.426 99 L N 4.984 126.401 121.223 0.323 0.000 2.360 99 L HA 0.203 4.542 4.340 -0.002 0.000 0.276 99 L C -0.270 176.828 176.870 0.380 0.000 1.121 99 L CA 0.373 55.446 54.840 0.388 0.000 0.845 99 L CB 0.060 42.432 42.059 0.520 0.000 1.143 99 L HN 0.377 nan 8.230 nan 0.000 0.452 100 K N 5.348 125.956 120.400 0.347 0.000 2.533 100 K HA 0.586 4.905 4.320 -0.002 0.000 0.207 100 K C -0.177 176.554 176.600 0.218 0.000 1.052 100 K CA 0.119 56.579 56.287 0.289 0.000 1.030 100 K CB 0.600 33.263 32.500 0.273 0.000 1.522 100 K HN 0.942 nan 8.250 nan 0.000 0.543 101 G N 2.305 111.248 108.800 0.237 0.000 2.777 101 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.686 101 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.686 101 G C -0.727 174.245 174.900 0.119 0.000 1.177 101 G CA -0.749 44.425 45.100 0.124 0.000 0.775 101 G HN 0.426 nan 8.290 nan 0.000 0.613 102 F N -0.198 119.652 119.950 -0.168 0.000 2.741 102 F HA 0.963 5.489 4.527 -0.002 0.000 0.313 102 F C 0.523 176.140 175.800 -0.305 0.000 1.153 102 F CA -0.018 57.739 58.000 -0.405 0.000 0.931 102 F CB 1.094 39.578 39.000 -0.860 0.000 1.335 102 F HN 2.018 nan 8.300 nan 0.000 0.460 103 G N 1.260 109.919 108.800 -0.235 0.000 2.452 103 G HA2 0.184 4.143 3.960 -0.002 0.000 0.224 103 G HA3 0.184 4.143 3.960 -0.002 0.000 0.224 103 G C -0.663 174.216 174.900 -0.035 0.000 1.208 103 G CA -0.197 44.806 45.100 -0.161 0.000 0.946 103 G HN 0.837 nan 8.290 nan 0.000 0.481 104 K N 0.435 120.846 120.400 0.018 0.000 2.097 104 K HA 0.022 4.341 4.320 -0.002 0.000 0.205 104 K C 1.848 178.548 176.600 0.168 0.000 1.050 104 K CA 2.388 58.736 56.287 0.101 0.000 0.938 104 K CB -0.253 32.307 32.500 0.101 0.000 0.718 104 K HN 0.404 nan 8.250 nan 0.000 0.442 105 D N -0.555 119.919 120.400 0.124 0.000 2.178 105 D HA -0.003 4.636 4.640 -0.002 0.000 0.202 105 D C 1.098 177.548 176.300 0.250 0.000 0.974 105 D CA 1.463 55.569 54.000 0.177 0.000 0.841 105 D CB 0.257 41.105 40.800 0.080 0.000 0.953 105 D HN 0.398 nan 8.370 nan 0.000 0.478 106 G N -0.337 108.536 108.800 0.122 0.000 2.302 106 G HA2 0.101 4.060 3.960 -0.002 0.000 0.264 106 G HA3 0.101 4.060 3.960 -0.002 0.000 0.264 106 G C -1.742 173.143 174.900 -0.024 0.000 1.335 106 G CA -1.011 44.182 45.100 0.155 0.000 0.982 106 G HN 0.012 nan 8.290 nan 0.000 0.473 107 F N 1.807 121.817 119.950 0.100 0.000 2.411 107 F HA 0.684 5.210 4.527 -0.001 0.000 0.352 107 F C 1.106 177.014 175.800 0.179 0.000 1.123 107 F CA -0.472 57.605 58.000 0.129 0.000 1.044 107 F CB 1.734 40.772 39.000 0.064 0.000 1.135 107 F HN 0.250 nan 8.300 nan 0.000 0.461 108 R N 3.895 124.528 120.500 0.222 0.000 2.474 108 R HA 0.743 5.082 4.340 -0.002 0.000 0.295 108 R C -1.298 175.089 176.300 0.145 0.000 0.980 108 R CA -0.741 55.377 56.100 0.029 0.000 0.934 108 R CB 1.478 31.723 30.300 -0.092 0.000 1.101 108 R HN 0.609 nan 8.270 nan 0.000 0.469 109 F N -0.529 119.279 119.950 -0.237 0.000 2.654 109 F HA 0.615 5.141 4.527 -0.002 0.000 0.308 109 F C -1.566 173.966 175.800 -0.447 0.000 1.108 109 F CA -1.561 56.349 58.000 -0.150 0.000 0.957 109 F CB 1.003 39.994 39.000 -0.015 0.000 1.309 109 F HN 0.190 nan 8.300 nan 0.000 0.446 110 F N 0.299 120.321 119.950 0.120 0.000 2.546 110 F HA 0.840 5.366 4.527 -0.001 0.000 0.320 110 F C 0.365 176.106 175.800 -0.098 0.000 1.076 110 F CA -0.697 57.217 58.000 -0.144 0.000 0.928 110 F CB 2.350 41.202 39.000 -0.246 0.000 1.189 110 F HN 0.904 nan 8.300 nan 0.000 0.465 111 T N 0.445 114.880 114.554 -0.198 0.000 2.661 111 T HA 0.245 4.594 4.350 -0.002 0.000 0.305 111 T C -1.891 172.566 174.700 -0.405 0.000 1.441 111 T CA -0.802 61.225 62.100 -0.122 0.000 0.999 111 T CB 1.439 70.386 68.868 0.131 0.000 1.650 111 T HN 0.549 nan 8.240 nan 0.000 0.489 112 N N 1.496 120.124 118.700 -0.120 0.000 2.414 112 N HA 0.271 5.010 4.740 -0.002 0.000 0.256 112 N C 1.173 176.737 175.510 0.091 0.000 1.029 112 N CA -0.225 52.767 53.050 -0.095 0.000 0.948 112 N CB 0.208 38.748 38.487 0.088 0.000 1.102 112 N HN 0.645 nan 8.380 nan 0.000 0.496 113 F N 1.611 121.582 119.950 0.036 0.000 2.287 113 F HA -0.176 4.350 4.527 -0.002 0.000 0.301 113 F C 1.476 177.320 175.800 0.074 0.000 1.069 113 F CA 0.691 58.739 58.000 0.080 0.000 1.372 113 F CB 0.348 39.363 39.000 0.024 0.000 1.056 113 F HN 0.510 nan 8.300 nan 0.000 0.523 114 E N -0.072 120.268 120.200 0.233 0.000 2.474 114 E HA 0.006 4.355 4.350 -0.002 0.000 0.195 114 E C 0.842 177.517 176.600 0.125 0.000 1.039 114 E CA -0.147 56.346 56.400 0.154 0.000 0.881 114 E CB 0.280 30.052 29.700 0.120 0.000 0.970 114 E HN 0.214 nan 8.360 nan 0.000 0.486 115 S N -0.221 115.559 115.700 0.133 0.000 2.624 115 S HA 0.147 4.616 4.470 -0.002 0.000 0.263 115 S C 1.139 175.789 174.600 0.083 0.000 1.287 115 S CA -0.747 57.515 58.200 0.104 0.000 0.990 115 S CB 1.856 65.118 63.200 0.104 0.000 0.950 115 S HN 0.190 nan 8.310 nan 0.000 0.561 116 R N 1.711 122.246 120.500 0.058 0.000 2.094 116 R HA -0.220 4.119 4.340 -0.002 0.000 0.239 116 R C 2.311 178.624 176.300 0.022 0.000 1.137 116 R CA 2.181 58.302 56.100 0.036 0.000 0.943 116 R CB -0.618 29.695 30.300 0.021 0.000 0.850 116 R HN 0.903 nan 8.270 nan 0.000 0.433 117 K N -0.706 119.702 120.400 0.014 0.000 2.103 117 K HA -0.087 4.232 4.320 -0.002 0.000 0.207 117 K C 1.981 178.563 176.600 -0.029 0.000 1.048 117 K CA 1.761 58.034 56.287 -0.024 0.000 0.930 117 K CB -0.569 31.910 32.500 -0.035 0.000 0.716 117 K HN 0.305 nan 8.250 nan 0.000 0.444 118 G N 1.855 110.691 108.800 0.059 0.000 2.453 118 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.215 118 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.215 118 G C 1.309 176.257 174.900 0.080 0.000 1.201 118 G CA 0.764 45.950 45.100 0.143 0.000 0.784 118 G HN 0.306 nan 8.290 nan 0.000 0.545 119 K N 0.519 120.961 120.400 0.069 0.000 2.360 119 K HA -0.066 4.253 4.320 -0.002 0.000 0.201 119 K C 2.281 178.887 176.600 0.010 0.000 1.046 119 K CA 1.145 57.456 56.287 0.041 0.000 0.940 119 K CB -0.015 32.510 32.500 0.042 0.000 0.748 119 K HN 0.490 nan 8.250 nan 0.000 0.465 120 E N 0.346 120.541 120.200 -0.008 0.000 2.166 120 E HA -0.007 4.342 4.350 -0.002 0.000 0.192 120 E C 1.975 178.546 176.600 -0.048 0.000 0.967 120 E CA 0.298 56.684 56.400 -0.023 0.000 0.840 120 E CB 0.127 29.811 29.700 -0.027 0.000 0.795 120 E HN 0.190 nan 8.360 nan 0.000 0.470 121 L N 1.408 122.575 121.223 -0.095 0.000 2.109 121 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 121 L C 1.768 178.590 176.870 -0.080 0.000 1.086 121 L CA 0.840 55.591 54.840 -0.147 0.000 0.760 121 L CB -0.172 41.654 42.059 -0.389 0.000 0.910 121 L HN 0.039 nan 8.230 nan 0.000 0.437 122 D N -0.536 119.848 120.400 -0.028 0.000 2.149 122 D HA -0.125 4.514 4.640 -0.002 0.000 0.201 122 D C 2.226 178.494 176.300 -0.053 0.000 0.972 122 D CA 1.606 55.584 54.000 -0.036 0.000 0.835 122 D CB -0.001 40.776 40.800 -0.038 0.000 0.966 122 D HN 0.296 nan 8.370 nan 0.000 0.476 123 S N -0.906 114.772 115.700 -0.035 0.000 2.575 123 S HA 0.052 4.521 4.470 -0.002 0.000 0.215 123 S C 0.500 175.088 174.600 -0.019 0.000 0.966 123 S CA -0.323 57.863 58.200 -0.024 0.000 0.911 123 S CB 0.077 63.273 63.200 -0.007 0.000 0.780 123 S HN 0.036 nan 8.310 nan 0.000 0.514 124 N N 1.163 119.836 118.700 -0.045 0.000 3.354 124 N HA 0.216 4.955 4.740 -0.002 0.000 0.196 124 N C -3.178 172.238 175.510 -0.156 0.000 1.486 124 N CA -1.032 52.002 53.050 -0.026 0.000 0.768 124 N CB 1.182 39.709 38.487 0.066 0.000 1.625 124 N HN -0.095 nan 8.380 nan 0.000 0.636 125 P HA 0.076 nan 4.420 nan 0.000 0.290 125 P C -0.950 175.875 177.300 -0.791 0.000 1.584 125 P CA 0.459 63.240 63.100 -0.531 0.000 0.813 125 P CB -1.063 30.323 31.700 -0.522 0.000 1.775 126 F N 0.497 120.442 119.950 -0.008 0.000 2.529 126 F HA 0.663 5.188 4.527 -0.003 0.000 0.320 126 F C 0.479 176.263 175.800 -0.028 0.000 1.118 126 F CA -0.957 57.039 58.000 -0.005 0.000 0.915 126 F CB 2.077 41.073 39.000 -0.007 0.000 1.161 126 F HN -0.040 nan 8.300 nan 0.000 0.445 127 A N 1.594 124.500 122.820 0.144 0.000 2.569 127 A HA 0.878 5.197 4.320 -0.002 0.000 0.290 127 A C -1.233 176.350 177.584 -0.001 0.000 1.136 127 A CA -0.764 51.290 52.037 0.029 0.000 0.710 127 A CB 2.055 21.044 19.000 -0.019 0.000 1.303 127 A HN 0.591 nan 8.150 nan 0.000 0.413 128 S N -0.778 114.873 115.700 -0.082 0.000 2.546 128 S HA 0.767 5.236 4.470 -0.002 0.000 0.274 128 S C -1.600 172.879 174.600 -0.201 0.000 1.121 128 S CA -0.477 57.655 58.200 -0.114 0.000 0.887 128 S CB 0.794 63.939 63.200 -0.091 0.000 1.094 128 S HN 0.693 nan 8.310 nan 0.000 0.474 129 L N 2.997 124.081 121.223 -0.232 0.000 2.370 129 L HA 0.784 5.123 4.340 -0.002 0.000 0.266 129 L C -1.189 175.504 176.870 -0.295 0.000 1.002 129 L CA -1.032 53.610 54.840 -0.330 0.000 0.818 129 L CB 2.241 44.075 42.059 -0.375 0.000 1.325 129 L HN 0.411 nan 8.230 nan 0.000 0.418 130 V N 2.056 121.735 119.914 -0.391 0.000 2.483 130 V HA 0.454 4.573 4.120 -0.002 0.000 0.297 130 V C -0.947 174.892 176.094 -0.425 0.000 1.027 130 V CA -0.422 61.698 62.300 -0.299 0.000 0.855 130 V CB 1.693 33.358 31.823 -0.263 0.000 0.995 130 V HN 0.374 nan 8.190 nan 0.000 0.424 131 F N 4.658 124.428 119.950 -0.299 0.000 2.427 131 F HA 0.611 5.137 4.527 -0.001 0.000 0.346 131 F C -0.511 174.968 175.800 -0.535 0.000 1.120 131 F CA -0.627 57.098 58.000 -0.460 0.000 1.033 131 F CB 1.527 40.162 39.000 -0.610 0.000 1.126 131 F HN 0.503 nan 8.300 nan 0.000 0.462 132 Y N 3.990 123.980 120.300 -0.516 0.000 2.346 132 Y HA 0.415 4.964 4.550 -0.001 0.000 0.332 132 Y C -1.870 173.859 175.900 -0.286 0.000 0.985 132 Y CA -2.113 55.760 58.100 -0.379 0.000 1.112 132 Y CB 1.112 39.429 38.460 -0.238 0.000 1.170 132 Y HN 0.521 nan 8.280 nan 0.000 0.447 133 W N 7.571 128.656 121.300 -0.359 0.000 2.416 133 W HA 0.283 4.943 4.660 -0.000 0.000 0.294 133 W C 0.990 177.135 176.519 -0.624 0.000 0.966 133 W CA -0.690 56.408 57.345 -0.412 0.000 1.686 133 W CB 0.807 30.164 29.460 -0.173 0.000 1.612 133 W HN 0.830 nan 8.180 nan 0.000 0.420 134 E N 2.343 122.018 120.200 -0.875 0.000 2.086 134 E HA -0.226 4.123 4.350 -0.002 0.000 0.200 134 E C -0.709 175.807 176.600 -0.140 0.000 1.012 134 E CA 1.920 58.002 56.400 -0.531 0.000 0.812 134 E CB -0.367 29.135 29.700 -0.330 0.000 0.743 134 E HN 0.061 nan 8.360 nan 0.000 0.453 135 P HA -0.153 nan 4.420 nan 0.000 0.218 135 P C 0.912 178.178 177.300 -0.058 0.000 1.146 135 P CA 1.263 64.324 63.100 -0.064 0.000 0.813 135 P CB 0.006 31.662 31.700 -0.074 0.000 0.778 136 L N -2.732 118.458 121.223 -0.055 0.000 2.664 136 L HA 0.217 4.556 4.340 -0.002 0.000 0.233 136 L C 0.184 177.047 176.870 -0.011 0.000 1.113 136 L CA 0.001 54.798 54.840 -0.071 0.000 0.896 136 L CB -0.288 41.684 42.059 -0.145 0.000 1.163 136 L HN -0.046 nan 8.230 nan 0.000 0.497 137 N N 1.522 120.266 118.700 0.072 0.000 2.747 137 N HA -0.176 4.563 4.740 -0.002 0.000 0.249 137 N C -0.162 175.559 175.510 0.353 0.000 1.107 137 N CA 0.865 54.061 53.050 0.243 0.000 0.707 137 N CB -0.836 37.752 38.487 0.168 0.000 1.054 137 N HN 0.454 nan 8.380 nan 0.000 0.555 138 R N 0.508 121.174 120.500 0.277 0.000 2.664 138 R HA 0.502 4.841 4.340 -0.002 0.000 0.286 138 R C 0.048 176.611 176.300 0.439 0.000 0.967 138 R CA -0.500 55.782 56.100 0.303 0.000 0.933 138 R CB 2.162 32.400 30.300 -0.104 0.000 1.146 138 R HN 0.184 nan 8.270 nan 0.000 0.468 139 Q N 1.883 121.994 119.800 0.519 0.000 2.331 139 Q HA 0.452 4.791 4.340 -0.002 0.000 0.272 139 Q C -1.797 174.375 176.000 0.287 0.000 1.062 139 Q CA -0.710 55.245 55.803 0.253 0.000 0.806 139 Q CB 2.517 31.235 28.738 -0.035 0.000 1.312 139 Q HN 0.383 nan 8.270 nan 0.000 0.431 140 V N 3.847 123.807 119.914 0.077 0.000 2.588 140 V HA 0.597 4.716 4.120 -0.002 0.000 0.304 140 V C -0.801 175.267 176.094 -0.043 0.000 1.042 140 V CA -0.673 61.617 62.300 -0.018 0.000 0.877 140 V CB 2.046 33.867 31.823 -0.003 0.000 0.996 140 V HN 0.753 nan 8.190 nan 0.000 0.425 141 R N 3.021 123.429 120.500 -0.152 0.000 2.534 141 R HA 0.825 5.164 4.340 -0.002 0.000 0.301 141 R C -1.572 174.611 176.300 -0.195 0.000 0.961 141 R CA -0.666 55.356 56.100 -0.129 0.000 0.871 141 R CB 2.474 32.728 30.300 -0.077 0.000 1.170 141 R HN 0.489 nan 8.270 nan 0.000 0.446 142 V N 2.551 122.338 119.914 -0.212 0.000 2.531 142 V HA 0.350 4.469 4.120 -0.002 0.000 0.301 142 V C -0.496 175.504 176.094 -0.156 0.000 1.034 142 V CA -0.782 61.355 62.300 -0.272 0.000 0.865 142 V CB 1.933 33.410 31.823 -0.576 0.000 0.995 142 V HN 0.758 nan 8.190 nan 0.000 0.424 143 E N 2.420 122.581 120.200 -0.064 0.000 2.210 143 E HA 0.803 5.152 4.350 -0.002 0.000 0.266 143 E C -0.036 176.597 176.600 0.055 0.000 0.883 143 E CA -0.518 55.881 56.400 -0.001 0.000 0.761 143 E CB 2.558 32.272 29.700 0.023 0.000 1.156 143 E HN 0.964 nan 8.360 nan 0.000 0.412 144 G N 2.600 111.461 108.800 0.102 0.000 2.368 144 G HA2 0.274 4.233 3.960 -0.002 0.000 0.293 144 G HA3 0.274 4.233 3.960 -0.002 0.000 0.293 144 G C -3.120 171.931 174.900 0.252 0.000 1.467 144 G CA -0.911 44.296 45.100 0.178 0.000 0.804 144 G HN 0.278 nan 8.290 nan 0.000 0.535 145 P HA 0.436 nan 4.420 nan 0.000 0.275 145 P C -0.271 177.091 177.300 0.102 0.000 1.227 145 P CA -0.171 63.048 63.100 0.199 0.000 0.781 145 P CB 1.865 33.683 31.700 0.197 0.000 0.906 146 V N 4.015 123.921 119.914 -0.014 0.000 2.539 146 V HA 0.367 4.486 4.120 -0.002 0.000 0.292 146 V C 0.565 176.662 176.094 0.004 0.000 1.045 146 V CA -0.266 62.060 62.300 0.043 0.000 0.945 146 V CB 1.280 33.130 31.823 0.044 0.000 0.993 146 V HN 0.537 nan 8.190 nan 0.000 0.464 147 K N 3.417 123.834 120.400 0.029 0.000 2.545 147 K HA 0.363 4.682 4.320 -0.002 0.000 0.252 147 K C -0.401 176.127 176.600 -0.120 0.000 0.948 147 K CA -0.739 55.519 56.287 -0.049 0.000 0.827 147 K CB 1.393 33.857 32.500 -0.060 0.000 1.128 147 K HN 0.684 nan 8.250 nan 0.000 0.429 148 K N 4.170 124.419 120.400 -0.251 0.000 2.469 148 K HA 0.056 4.375 4.320 -0.002 0.000 0.274 148 K C -0.307 176.069 176.600 -0.373 0.000 0.983 148 K CA -0.035 55.892 56.287 -0.601 0.000 0.974 148 K CB 0.494 32.528 32.500 -0.777 0.000 0.913 148 K HN 0.526 nan 8.250 nan 0.000 0.493 149 L N 4.706 125.710 121.223 -0.365 0.000 2.439 149 L HA 0.292 4.631 4.340 -0.002 0.000 0.261 149 L C -1.897 174.931 176.870 -0.070 0.000 1.153 149 L CA -2.304 52.430 54.840 -0.177 0.000 0.808 149 L CB 0.843 42.807 42.059 -0.159 0.000 1.126 149 L HN 0.633 nan 8.230 nan 0.000 0.460 150 P HA 0.037 nan 4.420 nan 0.000 0.271 150 P C 0.258 177.604 177.300 0.077 0.000 1.233 150 P CA -0.060 63.052 63.100 0.020 0.000 0.764 150 P CB 0.629 32.343 31.700 0.023 0.000 0.825 151 E N 3.228 123.476 120.200 0.079 0.000 2.253 151 E HA -0.302 4.047 4.350 -0.002 0.000 0.202 151 E C 1.385 178.047 176.600 0.104 0.000 1.014 151 E CA 1.418 57.882 56.400 0.107 0.000 0.823 151 E CB 0.236 29.984 29.700 0.080 0.000 0.736 151 E HN 0.547 nan 8.360 nan 0.000 0.478 152 E N 0.303 120.556 120.200 0.087 0.000 2.047 152 E HA -0.258 4.091 4.350 -0.002 0.000 0.191 152 E C 2.071 178.744 176.600 0.121 0.000 0.987 152 E CA 1.290 57.743 56.400 0.088 0.000 0.799 152 E CB -0.463 29.277 29.700 0.067 0.000 0.752 152 E HN 0.389 nan 8.360 nan 0.000 0.449 153 E N 1.449 121.733 120.200 0.139 0.000 2.077 153 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 153 E C 2.169 178.940 176.600 0.285 0.000 0.989 153 E CA 1.121 57.633 56.400 0.187 0.000 0.800 153 E CB -0.138 29.665 29.700 0.171 0.000 0.746 153 E HN 0.300 nan 8.360 nan 0.000 0.452 154 A N 1.100 124.123 122.820 0.337 0.000 1.883 154 A HA -0.275 4.044 4.320 -0.002 0.000 0.217 154 A C 2.059 179.845 177.584 0.337 0.000 1.186 154 A CA 1.862 54.208 52.037 0.514 0.000 0.624 154 A CB -0.687 18.606 19.000 0.488 0.000 0.822 154 A HN 0.421 nan 8.150 nan 0.000 0.444 155 E N -1.010 119.287 120.200 0.161 0.000 2.058 155 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 155 E C 2.135 178.748 176.600 0.021 0.000 0.997 155 E CA 1.391 57.789 56.400 -0.004 0.000 0.801 155 E CB -0.325 29.396 29.700 0.035 0.000 0.746 155 E HN 0.645 nan 8.360 nan 0.000 0.450 156 C N 0.018 119.392 119.300 0.123 0.000 2.413 156 C HA -0.195 4.264 4.460 -0.002 0.000 0.276 156 C C 2.578 177.622 174.990 0.090 0.000 1.236 156 C CA 1.308 60.404 59.018 0.130 0.000 1.735 156 C CB -1.153 26.670 27.740 0.138 0.000 2.031 156 C HN 0.646 nan 8.230 nan 0.000 0.474 157 Y N -0.261 120.044 120.300 0.007 0.000 2.242 157 Y HA -0.120 4.429 4.550 -0.002 0.000 0.291 157 Y C 2.109 177.905 175.900 -0.173 0.000 1.137 157 Y CA 2.127 60.173 58.100 -0.090 0.000 1.181 157 Y CB -0.705 37.627 38.460 -0.215 0.000 0.989 157 Y HN 0.404 nan 8.280 nan 0.000 0.527 158 F N 0.772 120.416 119.950 -0.510 0.000 2.046 158 F HA -0.311 4.215 4.527 -0.002 0.000 0.297 158 F C 2.369 177.774 175.800 -0.657 0.000 1.123 158 F CA 2.294 59.808 58.000 -0.809 0.000 1.199 158 F CB -0.816 37.621 39.000 -0.937 0.000 0.972 158 F HN 0.143 nan 8.300 nan 0.000 0.474 159 H N -0.450 118.464 119.070 -0.260 0.000 2.561 159 H HA -0.014 4.541 4.556 -0.001 0.000 0.278 159 H C 2.401 177.536 175.328 -0.322 0.000 1.014 159 H CA 1.046 56.920 56.048 -0.290 0.000 1.211 159 H CB -0.758 28.949 29.762 -0.091 0.000 1.365 159 H HN 0.390 nan 8.280 nan 0.000 0.594 160 S N 0.071 115.595 115.700 -0.294 0.000 2.478 160 S HA 0.026 4.495 4.470 -0.002 0.000 0.222 160 S C 1.147 175.545 174.600 -0.338 0.000 1.008 160 S CA -0.383 57.663 58.200 -0.255 0.000 0.928 160 S CB 0.509 63.580 63.200 -0.215 0.000 0.781 160 S HN 0.010 nan 8.310 nan 0.000 0.518 161 R N 2.539 122.720 120.500 -0.532 0.000 2.707 161 R HA 0.443 4.782 4.340 -0.002 0.000 0.270 161 R C -2.824 173.270 176.300 -0.343 0.000 1.083 161 R CA -2.482 53.338 56.100 -0.465 0.000 1.182 161 R CB -1.377 28.554 30.300 -0.615 0.000 1.084 161 R HN 0.198 nan 8.270 nan 0.000 0.528 162 P HA 0.079 nan 4.420 nan 0.000 0.271 162 P C 0.480 177.646 177.300 -0.223 0.000 1.216 162 P CA -0.076 62.916 63.100 -0.181 0.000 0.771 162 P CB 0.589 32.220 31.700 -0.116 0.000 0.864 163 K N 2.347 122.636 120.400 -0.186 0.000 2.107 163 K HA -0.248 4.071 4.320 -0.002 0.000 0.211 163 K C 1.742 178.241 176.600 -0.168 0.000 1.049 163 K CA 2.457 58.632 56.287 -0.186 0.000 0.927 163 K CB -0.405 32.027 32.500 -0.113 0.000 0.714 163 K HN 0.548 nan 8.250 nan 0.000 0.452 164 S N -0.363 115.267 115.700 -0.117 0.000 2.419 164 S HA -0.110 4.360 4.470 -0.002 0.000 0.233 164 S C 1.945 176.486 174.600 -0.098 0.000 1.016 164 S CA 1.591 59.742 58.200 -0.081 0.000 0.974 164 S CB -0.128 63.042 63.200 -0.051 0.000 0.786 164 S HN 0.237 nan 8.310 nan 0.000 0.492 165 S N 1.945 117.556 115.700 -0.148 0.000 2.395 165 S HA -0.021 4.448 4.470 -0.002 0.000 0.225 165 S C 2.089 176.543 174.600 -0.242 0.000 1.027 165 S CA 0.819 58.928 58.200 -0.152 0.000 0.965 165 S CB -0.301 62.797 63.200 -0.170 0.000 0.812 165 S HN 0.621 nan 8.310 nan 0.000 0.482 166 Q N 0.862 120.412 119.800 -0.417 0.000 2.016 166 Q HA 0.033 4.372 4.340 -0.002 0.000 0.200 166 Q C 2.127 178.010 176.000 -0.195 0.000 0.978 166 Q CA 1.205 56.650 55.803 -0.596 0.000 0.833 166 Q CB -0.371 27.873 28.738 -0.823 0.000 0.895 166 Q HN 0.476 nan 8.270 nan 0.000 0.427 167 I N 0.689 121.162 120.570 -0.161 0.000 2.208 167 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 167 I C 2.345 178.460 176.117 -0.004 0.000 1.097 167 I CA 1.212 62.474 61.300 -0.065 0.000 1.363 167 I CB -0.748 37.243 38.000 -0.015 0.000 1.051 167 I HN 0.329 nan 8.210 nan 0.000 0.413 168 G N 0.567 109.357 108.800 -0.016 0.000 2.450 168 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.220 168 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.220 168 G C 1.764 176.708 174.900 0.073 0.000 1.130 168 G CA 0.833 45.949 45.100 0.026 0.000 0.760 168 G HN 0.519 nan 8.290 nan 0.000 0.557 169 A N -0.312 122.550 122.820 0.071 0.000 2.119 169 A HA 0.324 4.643 4.320 -0.002 0.000 0.216 169 A C 2.385 180.055 177.584 0.144 0.000 1.152 169 A CA 1.344 53.467 52.037 0.144 0.000 0.708 169 A CB -0.023 19.031 19.000 0.091 0.000 0.805 169 A HN 0.248 nan 8.150 nan 0.000 0.460 170 V N -0.276 119.703 119.914 0.107 0.000 2.685 170 V HA -0.116 4.003 4.120 -0.002 0.000 0.244 170 V C 2.614 178.837 176.094 0.216 0.000 1.054 170 V CA 1.507 63.886 62.300 0.132 0.000 1.076 170 V CB -0.142 31.731 31.823 0.084 0.000 0.725 170 V HN 0.524 nan 8.190 nan 0.000 0.467 171 V N -2.104 117.892 119.914 0.136 0.000 2.453 171 V HA 0.018 4.137 4.120 -0.002 0.000 0.247 171 V C 1.491 177.585 176.094 -0.000 0.000 1.048 171 V CA 1.576 63.907 62.300 0.051 0.000 1.049 171 V CB -0.252 31.566 31.823 -0.009 0.000 0.672 171 V HN 0.366 nan 8.190 nan 0.000 0.457 172 S N 0.716 116.476 115.700 0.099 0.000 2.701 172 S HA 0.237 4.706 4.470 -0.002 0.000 0.317 172 S C 0.257 175.006 174.600 0.250 0.000 1.149 172 S CA -0.418 57.853 58.200 0.118 0.000 1.052 172 S CB -1.249 62.027 63.200 0.126 0.000 1.257 172 S HN 0.780 nan 8.310 nan 0.000 0.532 173 H N 3.621 122.762 119.070 0.118 0.000 3.195 173 H HA 0.082 4.636 4.556 -0.002 0.000 0.241 173 H C 0.701 176.097 175.328 0.113 0.000 1.823 173 H CA -0.459 55.657 56.048 0.114 0.000 1.466 173 H CB -0.049 29.779 29.762 0.109 0.000 1.819 173 H HN 0.652 nan 8.280 nan 0.000 0.575 174 Q N 1.399 121.338 119.800 0.231 0.000 2.757 174 Q HA -0.221 4.118 4.340 -0.002 0.000 0.366 174 Q C 0.182 176.268 176.000 0.143 0.000 1.083 174 Q CA 1.077 56.982 55.803 0.171 0.000 1.146 174 Q CB 0.268 29.108 28.738 0.170 0.000 1.060 174 Q HN 0.866 nan 8.270 nan 0.000 0.416 175 S N 0.314 116.083 115.700 0.115 0.000 2.659 175 S HA -0.189 4.280 4.470 -0.002 0.000 0.264 175 S C -0.034 174.619 174.600 0.087 0.000 1.310 175 S CA 0.891 59.145 58.200 0.090 0.000 1.262 175 S CB -1.784 61.468 63.200 0.086 0.000 1.548 175 S HN 0.966 nan 8.310 nan 0.000 0.657 176 S N 1.181 116.946 115.700 0.109 0.000 2.610 176 S HA 0.717 5.186 4.470 -0.002 0.000 0.273 176 S C 0.417 175.055 174.600 0.063 0.000 1.274 176 S CA -0.618 57.642 58.200 0.100 0.000 1.023 176 S CB 1.437 64.731 63.200 0.155 0.000 0.962 176 S HN 0.403 nan 8.310 nan 0.000 0.523 177 V N 3.095 123.030 119.914 0.035 0.000 2.924 177 V HA 0.463 4.582 4.120 -0.002 0.000 0.305 177 V C 0.519 176.581 176.094 -0.052 0.000 1.073 177 V CA -0.377 61.921 62.300 -0.004 0.000 1.098 177 V CB -0.010 31.804 31.823 -0.014 0.000 1.000 177 V HN 0.958 nan 8.190 nan 0.000 0.484 178 I N 0.716 121.231 120.570 -0.092 0.000 3.195 178 I HA 0.589 4.758 4.170 -0.002 0.000 0.313 178 I C -1.740 174.253 176.117 -0.208 0.000 1.237 178 I CA -1.611 59.552 61.300 -0.228 0.000 0.963 178 I CB 1.916 39.823 38.000 -0.154 0.000 1.278 178 I HN 0.437 nan 8.210 nan 0.000 0.460 179 P HA 0.095 nan 4.420 nan 0.000 0.217 179 P C -0.613 176.642 177.300 -0.076 0.000 1.154 179 P CA 1.203 64.198 63.100 -0.175 0.000 0.841 179 P CB 0.169 31.740 31.700 -0.214 0.000 0.790 180 D N -1.711 118.667 120.400 -0.035 0.000 2.725 180 D HA 0.027 4.666 4.640 -0.002 0.000 0.292 180 D C 0.539 176.879 176.300 0.066 0.000 1.288 180 D CA -0.654 53.358 54.000 0.019 0.000 0.784 180 D CB 1.054 41.868 40.800 0.024 0.000 1.308 180 D HN -0.066 nan 8.370 nan 0.000 0.429 181 R N -0.239 120.294 120.500 0.057 0.000 2.189 181 R HA -0.017 4.322 4.340 -0.002 0.000 0.223 181 R C 1.298 177.644 176.300 0.077 0.000 1.092 181 R CA 0.859 56.999 56.100 0.065 0.000 0.989 181 R CB -0.178 30.148 30.300 0.044 0.000 0.876 181 R HN 0.280 nan 8.270 nan 0.000 0.457 182 E N 0.812 121.060 120.200 0.080 0.000 2.072 182 E HA -0.178 4.171 4.350 -0.002 0.000 0.190 182 E C 1.562 178.222 176.600 0.101 0.000 0.982 182 E CA 0.926 57.370 56.400 0.073 0.000 0.803 182 E CB -0.379 29.358 29.700 0.061 0.000 0.755 182 E HN 0.398 nan 8.360 nan 0.000 0.453 183 Y N 1.624 121.921 120.300 -0.005 0.000 2.133 183 Y HA -0.291 4.258 4.550 -0.001 0.000 0.279 183 Y C 2.133 178.024 175.900 -0.015 0.000 1.209 183 Y CA 1.769 59.863 58.100 -0.011 0.000 1.152 183 Y CB -0.406 38.046 38.460 -0.014 0.000 0.961 183 Y HN -0.013 nan 8.280 nan 0.000 0.512 184 L N -0.834 120.429 121.223 0.066 0.000 2.044 184 L HA -0.155 4.184 4.340 -0.002 0.000 0.205 184 L C 2.666 179.509 176.870 -0.045 0.000 1.075 184 L CA 1.490 56.313 54.840 -0.029 0.000 0.747 184 L CB -0.516 41.572 42.059 0.048 0.000 0.903 184 L HN 0.064 nan 8.230 nan 0.000 0.435 185 R N 0.478 120.974 120.500 -0.006 0.000 2.127 185 R HA -0.177 4.162 4.340 -0.002 0.000 0.238 185 R C 2.263 178.544 176.300 -0.031 0.000 1.134 185 R CA 1.417 57.512 56.100 -0.008 0.000 0.975 185 R CB 0.050 30.355 30.300 0.008 0.000 0.865 185 R HN 0.281 nan 8.270 nan 0.000 0.447 186 K N -0.024 120.344 120.400 -0.054 0.000 1.991 186 K HA -0.083 4.236 4.320 -0.002 0.000 0.207 186 K C 1.999 178.536 176.600 -0.106 0.000 1.045 186 K CA 1.023 57.266 56.287 -0.073 0.000 0.937 186 K CB -0.116 32.337 32.500 -0.079 0.000 0.720 186 K HN 0.003 nan 8.250 nan 0.000 0.438 187 K N 1.446 121.733 120.400 -0.189 0.000 2.020 187 K HA -0.198 4.121 4.320 -0.002 0.000 0.212 187 K C 1.901 178.451 176.600 -0.084 0.000 1.050 187 K CA 1.599 57.777 56.287 -0.182 0.000 0.929 187 K CB -0.849 31.474 32.500 -0.294 0.000 0.714 187 K HN 0.146 nan 8.250 nan 0.000 0.443 188 N N 0.950 119.611 118.700 -0.065 0.000 2.060 188 N HA -0.205 4.534 4.740 -0.002 0.000 0.195 188 N C 1.741 177.248 175.510 -0.005 0.000 1.028 188 N CA 1.804 54.844 53.050 -0.017 0.000 0.861 188 N CB -0.087 38.393 38.487 -0.012 0.000 1.029 188 N HN 0.172 nan 8.380 nan 0.000 0.428 189 E N 0.441 120.629 120.200 -0.019 0.000 2.058 189 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 189 E C 1.748 178.339 176.600 -0.015 0.000 0.997 189 E CA 1.425 57.817 56.400 -0.014 0.000 0.801 189 E CB -0.083 29.605 29.700 -0.019 0.000 0.746 189 E HN 0.469 nan 8.360 nan 0.000 0.450 190 E N -0.035 120.147 120.200 -0.030 0.000 2.058 190 E HA -0.196 4.154 4.350 -0.002 0.000 0.194 190 E C 2.189 178.766 176.600 -0.038 0.000 0.997 190 E CA 1.088 57.465 56.400 -0.039 0.000 0.801 190 E CB -0.226 29.442 29.700 -0.053 0.000 0.746 190 E HN 0.274 nan 8.360 nan 0.000 0.450 191 L N 1.012 122.234 121.223 -0.001 0.000 2.275 191 L HA -0.169 4.170 4.340 -0.002 0.000 0.215 191 L C 2.276 179.215 176.870 0.116 0.000 1.119 191 L CA 0.899 55.773 54.840 0.057 0.000 0.790 191 L CB -0.319 41.862 42.059 0.202 0.000 0.919 191 L HN 0.187 nan 8.230 nan 0.000 0.443 192 E N 0.138 120.382 120.200 0.074 0.000 2.028 192 E HA -0.277 4.072 4.350 -0.002 0.000 0.191 192 E C 2.157 178.778 176.600 0.034 0.000 0.988 192 E CA 1.510 57.954 56.400 0.073 0.000 0.799 192 E CB -0.119 29.601 29.700 0.033 0.000 0.755 192 E HN 0.617 nan 8.360 nan 0.000 0.447 193 Q N 0.916 120.711 119.800 -0.009 0.000 2.170 193 Q HA -0.180 4.159 4.340 -0.002 0.000 0.203 193 Q C 2.289 178.248 176.000 -0.068 0.000 0.976 193 Q CA 1.062 56.847 55.803 -0.030 0.000 0.858 193 Q CB -0.309 28.408 28.738 -0.035 0.000 0.907 193 Q HN 0.197 nan 8.270 nan 0.000 0.433 194 L N 0.563 121.706 121.223 -0.133 0.000 1.976 194 L HA -0.138 4.201 4.340 -0.002 0.000 0.209 194 L C 1.502 178.185 176.870 -0.312 0.000 1.071 194 L CA 1.752 56.421 54.840 -0.285 0.000 0.746 194 L CB -0.698 41.071 42.059 -0.483 0.000 0.890 194 L HN 0.233 nan 8.230 nan 0.000 0.432 195 Y N -0.655 119.638 120.300 -0.011 0.000 2.465 195 Y HA 0.163 4.712 4.550 -0.002 0.000 0.311 195 Y C 0.910 176.799 175.900 -0.019 0.000 1.204 195 Y CA -0.552 57.541 58.100 -0.012 0.000 1.272 195 Y CB -0.498 37.958 38.460 -0.007 0.000 1.083 195 Y HN 0.294 nan 8.280 nan 0.000 0.508 196 Q N 1.526 121.363 119.800 0.061 0.000 2.315 196 Q HA -0.054 4.285 4.340 -0.002 0.000 0.289 196 Q C 0.257 176.276 176.000 0.032 0.000 1.044 196 Q CA 0.494 56.318 55.803 0.036 0.000 0.920 196 Q CB 0.063 28.804 28.738 0.005 0.000 1.214 196 Q HN 0.342 nan 8.270 nan 0.000 0.392 197 D N 2.847 123.261 120.400 0.023 0.000 2.701 197 D HA -0.233 4.406 4.640 -0.002 0.000 0.235 197 D C -0.780 175.534 176.300 0.024 0.000 1.155 197 D CA 1.045 55.052 54.000 0.012 0.000 0.649 197 D CB -0.505 40.296 40.800 0.002 0.000 1.050 197 D HN 0.617 nan 8.370 nan 0.000 0.425 198 Q N -0.674 119.158 119.800 0.054 0.000 2.511 198 Q HA 0.335 4.674 4.340 -0.002 0.000 0.289 198 Q C -0.554 175.487 176.000 0.067 0.000 1.021 198 Q CA -0.727 55.126 55.803 0.083 0.000 0.785 198 Q CB 2.527 31.360 28.738 0.159 0.000 1.472 198 Q HN 0.118 nan 8.270 nan 0.000 0.411 199 E N 1.317 121.537 120.200 0.033 0.000 2.200 199 E HA 0.248 4.597 4.350 -0.002 0.000 0.283 199 E C -1.015 175.558 176.600 -0.045 0.000 1.015 199 E CA -0.385 55.982 56.400 -0.055 0.000 0.819 199 E CB 1.134 30.744 29.700 -0.149 0.000 1.081 199 E HN 0.315 nan 8.360 nan 0.000 0.397 200 V N 7.309 127.142 119.914 -0.135 0.000 2.439 200 V HA 0.141 4.260 4.120 -0.002 0.000 0.271 200 V C -2.099 174.023 176.094 0.047 0.000 1.040 200 V CA -1.375 60.717 62.300 -0.347 0.000 1.002 200 V CB 0.565 32.171 31.823 -0.361 0.000 1.000 200 V HN 0.684 nan 8.190 nan 0.000 0.477 201 P HA 0.123 nan 4.420 nan 0.000 0.271 201 P C -0.345 176.791 177.300 -0.273 0.000 1.216 201 P CA -0.393 62.700 63.100 -0.012 0.000 0.776 201 P CB 0.479 32.175 31.700 -0.006 0.000 0.881 202 K N 5.163 125.238 120.400 -0.542 0.000 2.378 202 K HA 0.176 4.495 4.320 -0.002 0.000 0.288 202 K C -2.157 174.075 176.600 -0.612 0.000 1.057 202 K CA -1.578 53.967 56.287 -1.237 0.000 0.971 202 K CB -0.388 31.439 32.500 -1.122 0.000 0.975 202 K HN 0.303 nan 8.250 nan 0.000 0.475 203 P HA -0.067 nan 4.420 nan 0.000 0.264 203 P C -0.167 177.057 177.300 -0.127 0.000 1.183 203 P CA 0.179 63.153 63.100 -0.209 0.000 0.763 203 P CB 0.588 32.224 31.700 -0.107 0.000 0.807 204 K N 1.290 121.649 120.400 -0.067 0.000 2.074 204 K HA -0.139 4.180 4.320 -0.002 0.000 0.209 204 K C 1.669 178.276 176.600 0.011 0.000 1.048 204 K CA 2.074 58.350 56.287 -0.018 0.000 0.926 204 K CB -0.451 32.052 32.500 0.005 0.000 0.713 204 K HN 0.541 nan 8.250 nan 0.000 0.444 205 S N -0.541 115.164 115.700 0.008 0.000 2.660 205 S HA -0.054 4.415 4.470 -0.002 0.000 0.223 205 S C -0.112 174.339 174.600 -0.249 0.000 0.963 205 S CA -0.509 57.697 58.200 0.010 0.000 0.932 205 S CB -0.401 62.835 63.200 0.060 0.000 0.775 205 S HN 0.341 nan 8.310 nan 0.000 0.531 206 W N 0.800 121.820 121.300 -0.467 0.000 2.429 206 W HA 0.644 5.304 4.660 -0.001 0.000 0.314 206 W C 0.313 176.381 176.519 -0.751 0.000 1.062 206 W CA 0.204 57.219 57.345 -0.550 0.000 1.211 206 W CB 1.251 30.510 29.460 -0.336 0.000 1.305 206 W HN 0.273 nan 8.180 nan 0.000 0.476 207 G N 2.166 110.099 108.800 -1.445 0.000 2.588 207 G HA2 0.617 4.576 3.960 -0.002 0.000 0.281 207 G HA3 0.617 4.576 3.960 -0.002 0.000 0.281 207 G C -1.066 173.488 174.900 -0.577 0.000 1.223 207 G CA -0.155 44.437 45.100 -0.847 0.000 0.871 207 G HN 0.862 nan 8.290 nan 0.000 0.492 208 G N -1.955 106.689 108.800 -0.258 0.000 2.695 208 G HA2 0.672 4.631 3.960 -0.002 0.000 0.290 208 G HA3 0.672 4.631 3.960 -0.002 0.000 0.290 208 G C -2.136 172.321 174.900 -0.739 0.000 1.410 208 G CA -0.563 44.080 45.100 -0.762 0.000 0.844 208 G HN 0.524 nan 8.290 nan 0.000 0.478 209 Y N -1.588 118.111 120.300 -1.002 0.000 2.634 209 Y HA 0.743 5.293 4.550 -0.001 0.000 0.340 209 Y C -0.265 175.124 175.900 -0.853 0.000 1.058 209 Y CA -1.063 56.530 58.100 -0.844 0.000 1.081 209 Y CB 2.575 40.510 38.460 -0.874 0.000 1.295 209 Y HN 0.524 nan 8.280 nan 0.000 0.487 210 V N 3.475 123.246 119.914 -0.238 0.000 2.612 210 V HA 0.472 4.591 4.120 -0.002 0.000 0.301 210 V C -1.839 174.338 176.094 0.137 0.000 1.059 210 V CA -0.764 61.505 62.300 -0.053 0.000 0.886 210 V CB 1.490 33.297 31.823 -0.027 0.000 1.007 210 V HN 0.627 nan 8.190 nan 0.000 0.426 211 L N 7.188 128.587 121.223 0.293 0.000 2.305 211 L HA 0.477 4.816 4.340 -0.002 0.000 0.281 211 L C -1.124 175.942 176.870 0.328 0.000 1.085 211 L CA -0.102 54.920 54.840 0.303 0.000 0.813 211 L CB 1.069 43.303 42.059 0.293 0.000 1.157 211 L HN 0.877 nan 8.230 nan 0.000 0.436 212 Y N 7.378 127.779 120.300 0.168 0.000 2.434 212 Y HA 0.426 4.975 4.550 -0.002 0.000 0.341 212 Y C -1.946 174.066 175.900 0.188 0.000 0.965 212 Y CA -2.820 55.381 58.100 0.168 0.000 1.205 212 Y CB 0.838 39.359 38.460 0.103 0.000 1.121 212 Y HN 0.539 nan 8.280 nan 0.000 0.507 213 P HA -0.085 nan 4.420 nan 0.000 0.235 213 P C -0.013 177.283 177.300 -0.006 0.000 1.080 213 P CA 0.754 63.837 63.100 -0.029 0.000 1.096 213 P CB 0.421 32.217 31.700 0.161 0.000 1.085 214 Q N 1.207 121.057 119.800 0.082 0.000 2.349 214 Q HA 0.118 4.457 4.340 -0.002 0.000 0.209 214 Q C 0.279 176.403 176.000 0.206 0.000 0.920 214 Q CA 0.890 56.739 55.803 0.076 0.000 0.901 214 Q CB 0.693 29.492 28.738 0.102 0.000 1.021 214 Q HN 0.228 nan 8.270 nan 0.000 0.519 215 V N 1.488 121.551 119.914 0.247 0.000 2.655 215 V HA 0.404 4.523 4.120 -0.002 0.000 0.301 215 V C -0.782 175.409 176.094 0.163 0.000 1.082 215 V CA -0.278 62.182 62.300 0.268 0.000 0.899 215 V CB 1.952 33.864 31.823 0.149 0.000 1.014 215 V HN 0.111 nan 8.190 nan 0.000 0.429 216 M N 4.082 123.776 119.600 0.157 0.000 2.259 216 M HA 0.578 5.057 4.480 -0.002 0.000 0.304 216 M C -0.789 175.483 176.300 -0.047 0.000 1.019 216 M CA -0.417 54.831 55.300 -0.087 0.000 0.922 216 M CB 2.626 35.072 32.600 -0.258 0.000 1.600 216 M HN 0.601 nan 8.290 nan 0.000 0.433 217 E N 2.350 122.443 120.200 -0.178 0.000 2.212 217 E HA 0.611 4.960 4.350 -0.002 0.000 0.268 217 E C -1.619 174.814 176.600 -0.280 0.000 0.902 217 E CA -0.577 55.838 56.400 0.025 0.000 0.779 217 E CB 2.396 32.286 29.700 0.317 0.000 1.172 217 E HN 0.396 nan 8.360 nan 0.000 0.409 218 F N 1.660 121.824 119.950 0.356 0.000 2.477 218 F HA 0.350 4.876 4.527 -0.001 0.000 0.335 218 F C -0.706 175.429 175.800 0.558 0.000 1.130 218 F CA -0.767 57.400 58.000 0.278 0.000 0.948 218 F CB 1.041 39.952 39.000 -0.149 0.000 1.154 218 F HN 0.430 nan 8.300 nan 0.000 0.439 219 W N 4.628 126.232 121.300 0.507 0.000 2.587 219 W HA 0.601 5.261 4.660 -0.000 0.000 0.324 219 W C -1.150 175.632 176.519 0.439 0.000 1.040 219 W CA -0.774 56.765 57.345 0.323 0.000 1.222 219 W CB 1.615 31.050 29.460 -0.040 0.000 1.381 219 W HN 0.412 nan 8.180 nan 0.000 0.483 220 Q N 4.736 124.499 119.800 -0.062 0.000 2.397 220 Q HA 0.453 4.792 4.340 -0.002 0.000 0.260 220 Q C -0.148 175.451 176.000 -0.668 0.000 1.002 220 Q CA -0.510 55.225 55.803 -0.114 0.000 0.716 220 Q CB 1.236 30.072 28.738 0.162 0.000 1.258 220 Q HN 0.620 nan 8.270 nan 0.000 0.477 221 G N 3.382 111.633 108.800 -0.915 0.000 2.380 221 G HA2 0.306 4.265 3.960 -0.002 0.000 0.242 221 G HA3 0.306 4.265 3.960 -0.002 0.000 0.242 221 G C -0.551 174.255 174.900 -0.156 0.000 1.298 221 G CA -0.201 44.370 45.100 -0.882 0.000 0.878 221 G HN 0.547 nan 8.290 nan 0.000 0.542 222 Q N 0.701 120.613 119.800 0.186 0.000 2.351 222 Q HA 0.340 4.679 4.340 -0.002 0.000 0.273 222 Q C 1.273 177.351 176.000 0.131 0.000 1.077 222 Q CA -0.770 55.096 55.803 0.105 0.000 0.843 222 Q CB 1.586 30.350 28.738 0.044 0.000 1.367 222 Q HN 0.515 nan 8.270 nan 0.000 0.449 223 T N 1.247 115.843 114.554 0.069 0.000 2.708 223 T HA -0.120 4.229 4.350 -0.002 0.000 0.266 223 T C 1.188 175.917 174.700 0.047 0.000 1.037 223 T CA 1.669 63.808 62.100 0.064 0.000 1.146 223 T CB -0.129 68.762 68.868 0.039 0.000 0.865 223 T HN 0.616 nan 8.240 nan 0.000 0.435 224 N N 1.409 120.117 118.700 0.013 0.000 2.575 224 N HA -0.068 4.671 4.740 -0.002 0.000 0.192 224 N C 0.482 175.951 175.510 -0.068 0.000 1.200 224 N CA 0.365 53.405 53.050 -0.016 0.000 0.897 224 N CB -0.254 38.220 38.487 -0.022 0.000 0.990 224 N HN 0.454 nan 8.380 nan 0.000 0.449 225 R N -1.418 119.021 120.500 -0.101 0.000 3.884 225 R HA -0.121 4.218 4.340 -0.002 0.000 0.464 225 R C -0.321 175.569 176.300 -0.684 0.000 0.963 225 R CA 0.953 56.835 56.100 -0.363 0.000 1.408 225 R CB -1.786 28.412 30.300 -0.170 0.000 2.054 225 R HN 0.240 nan 8.270 nan 0.000 0.522 226 L N 3.594 124.607 121.223 -0.349 0.000 2.480 226 L HA 0.171 4.510 4.340 -0.002 0.000 0.243 226 L C 0.331 177.077 176.870 -0.207 0.000 1.315 226 L CA -0.434 54.258 54.840 -0.246 0.000 1.231 226 L CB -0.200 41.793 42.059 -0.110 0.000 1.444 226 L HN 0.074 nan 8.230 nan 0.000 0.409 227 H N 0.580 119.571 119.070 -0.132 0.000 2.928 227 H HA 0.061 4.616 4.556 -0.002 0.000 0.338 227 H C -0.166 175.030 175.328 -0.220 0.000 1.047 227 H CA -0.157 55.687 56.048 -0.341 0.000 1.435 227 H CB 0.442 29.788 29.762 -0.693 0.000 1.428 227 H HN 0.313 nan 8.280 nan 0.000 0.590 228 D N 1.613 121.960 120.400 -0.088 0.000 2.345 228 D HA 0.052 4.691 4.640 -0.002 0.000 0.247 228 D C -0.033 176.372 176.300 0.175 0.000 1.108 228 D CA 0.201 54.231 54.000 0.049 0.000 0.894 228 D CB 1.067 41.907 40.800 0.066 0.000 1.203 228 D HN 0.521 nan 8.370 nan 0.000 0.430 229 W N 3.970 125.301 121.300 0.051 0.000 3.268 229 W HA 0.389 5.048 4.660 -0.002 0.000 0.330 229 W C -2.053 174.566 176.519 0.166 0.000 1.074 229 W CA -0.827 56.611 57.345 0.155 0.000 1.263 229 W CB 0.096 29.671 29.460 0.192 0.000 1.250 229 W HN 0.193 nan 8.180 nan 0.000 0.425 230 I N 6.108 126.922 120.570 0.407 0.000 2.474 230 I HA 0.498 4.667 4.170 -0.002 0.000 0.294 230 I C -0.432 175.817 176.117 0.220 0.000 1.005 230 I CA -1.329 60.077 61.300 0.176 0.000 1.113 230 I CB 1.970 40.086 38.000 0.193 0.000 1.289 230 I HN -0.038 nan 8.210 nan 0.000 0.436 231 V N 6.248 126.163 119.914 0.002 0.000 2.409 231 V HA 0.404 4.523 4.120 -0.002 0.000 0.291 231 V C -0.666 175.488 176.094 0.100 0.000 1.020 231 V CA -0.503 61.849 62.300 0.087 0.000 0.848 231 V CB 1.460 33.233 31.823 -0.083 0.000 0.990 231 V HN 0.354 nan 8.190 nan 0.000 0.430 232 F N 4.995 125.032 119.950 0.145 0.000 2.420 232 F HA 0.767 5.293 4.527 -0.002 0.000 0.342 232 F C 0.653 176.696 175.800 0.405 0.000 1.113 232 F CA -0.543 57.584 58.000 0.212 0.000 1.059 232 F CB 1.488 40.396 39.000 -0.153 0.000 1.128 232 F HN 0.445 nan 8.300 nan 0.000 0.475 233 R N 2.029 122.919 120.500 0.651 0.000 2.626 233 R HA 0.591 4.930 4.340 -0.002 0.000 0.274 233 R C -1.297 175.190 176.300 0.312 0.000 1.031 233 R CA -1.159 55.227 56.100 0.477 0.000 0.898 233 R CB 1.741 32.172 30.300 0.218 0.000 1.222 233 R HN 0.524 nan 8.270 nan 0.000 0.455 234 R N 1.225 121.723 120.500 -0.002 0.000 2.242 234 R HA 0.305 4.644 4.340 -0.002 0.000 0.334 234 R C 0.007 176.269 176.300 -0.063 0.000 1.071 234 R CA -0.061 55.920 56.100 -0.198 0.000 0.922 234 R CB 1.338 31.358 30.300 -0.466 0.000 1.023 234 R HN 0.816 nan 8.270 nan 0.000 0.458 235 G N 1.686 110.475 108.800 -0.019 0.000 2.667 235 G HA2 0.427 4.386 3.960 -0.002 0.000 0.310 235 G HA3 0.427 4.386 3.960 -0.002 0.000 0.310 235 G C 0.467 175.358 174.900 -0.014 0.000 1.259 235 G CA -0.712 44.382 45.100 -0.009 0.000 1.019 235 G HN 0.385 nan 8.290 nan 0.000 0.496 236 L N -0.005 121.213 121.223 -0.010 0.000 2.255 236 L HA 0.227 4.566 4.340 -0.002 0.000 0.196 236 L C -1.094 175.776 176.870 -0.001 0.000 1.202 236 L CA -0.267 54.569 54.840 -0.008 0.000 0.819 236 L CB -1.010 41.044 42.059 -0.009 0.000 1.006 236 L HN 0.211 nan 8.230 nan 0.000 0.480 237 P HA -0.172 nan 4.420 nan 0.000 0.020 237 P C -0.354 176.950 177.300 0.006 0.000 0.552 237 P CA 0.720 63.819 63.100 -0.001 0.000 1.026 237 P CB -0.935 30.762 31.700 -0.006 0.000 1.877 243 L N -3.085 118.126 121.223 -0.020 0.000 2.250 243 L HA 0.972 5.311 4.340 -0.002 0.000 0.252 243 L C 0.617 177.457 176.870 -0.050 0.000 1.054 243 L CA -1.124 53.694 54.840 -0.038 0.000 0.856 243 L CB -0.147 41.885 42.059 -0.046 0.000 1.443 243 L HN -0.083 nan 8.230 nan 0.000 0.427 244 G N -1.025 107.730 108.800 -0.075 0.000 2.690 244 G HA2 0.399 4.358 3.960 -0.002 0.000 0.239 244 G HA3 0.399 4.358 3.960 -0.002 0.000 0.239 244 G C -1.950 172.897 174.900 -0.088 0.000 1.233 244 G CA -0.471 44.578 45.100 -0.085 0.000 0.847 244 G HN 0.663 nan 8.290 nan 0.000 0.588 245 P HA 0.006 nan 4.420 nan 0.000 0.220 245 P C 1.686 178.944 177.300 -0.069 0.000 1.152 245 P CA 1.186 64.261 63.100 -0.042 0.000 0.812 245 P CB 0.156 31.840 31.700 -0.028 0.000 0.792 246 M N -2.343 117.158 119.600 -0.164 0.000 2.428 246 M HA 0.100 4.579 4.480 -0.002 0.000 0.239 246 M C 0.031 175.916 176.300 -0.691 0.000 1.121 246 M CA 0.425 55.540 55.300 -0.308 0.000 1.019 246 M CB -0.155 32.335 32.600 -0.184 0.000 1.485 246 M HN -0.256 nan 8.290 nan 0.000 0.484 247 T N 0.740 114.977 114.554 -0.527 0.000 2.806 247 T HA 0.328 4.677 4.350 -0.002 0.000 0.290 247 T C -0.514 173.834 174.700 -0.587 0.000 0.966 247 T CA -0.123 61.657 62.100 -0.533 0.000 1.060 247 T CB 0.441 69.149 68.868 -0.268 0.000 0.927 247 T HN 0.294 nan 8.240 nan 0.000 0.485 248 H N 0.736 119.493 119.070 -0.522 0.000 2.731 248 H HA 0.576 5.132 4.556 -0.001 0.000 0.368 248 H C -0.065 174.972 175.328 -0.485 0.000 1.168 248 H CA -1.250 54.456 56.048 -0.571 0.000 1.181 248 H CB 1.448 30.691 29.762 -0.865 0.000 1.743 248 H HN 0.302 nan 8.280 nan 0.000 0.547 249 R N 0.609 121.110 120.500 0.002 0.000 2.298 249 R HA 0.354 4.693 4.340 -0.002 0.000 0.310 249 R C -0.128 176.384 176.300 0.352 0.000 1.068 249 R CA -0.074 56.111 56.100 0.142 0.000 0.957 249 R CB 0.569 30.956 30.300 0.145 0.000 1.003 249 R HN 0.791 nan 8.270 nan 0.000 0.454 250 G N 2.166 111.222 108.800 0.426 0.000 2.471 250 G HA2 0.255 4.214 3.960 -0.002 0.000 0.332 250 G HA3 0.255 4.214 3.960 -0.002 0.000 0.332 250 G C -0.868 174.293 174.900 0.434 0.000 1.176 250 G CA -0.692 44.732 45.100 0.539 0.000 0.949 250 G HN 0.616 nan 8.290 nan 0.000 0.488 251 E N 0.570 120.995 120.200 0.375 0.000 2.458 251 E HA 0.057 4.406 4.350 -0.002 0.000 0.264 251 E C 0.269 177.111 176.600 0.403 0.000 1.097 251 E CA 0.776 57.366 56.400 0.316 0.000 0.973 251 E CB 0.448 30.296 29.700 0.246 0.000 0.963 251 E HN 0.663 nan 8.360 nan 0.000 0.451 252 E N 0.343 120.701 120.200 0.263 0.000 3.303 252 E HA -0.272 4.077 4.350 -0.002 0.000 0.309 252 E C 0.151 176.831 176.600 0.133 0.000 1.470 252 E CA 1.541 58.050 56.400 0.182 0.000 1.869 252 E CB -0.734 29.074 29.700 0.181 0.000 1.914 252 E HN 0.858 nan 8.360 nan 0.000 0.498 253 D N 0.361 120.764 120.400 0.006 0.000 2.460 253 D HA 0.090 4.729 4.640 -0.002 0.000 0.229 253 D C -0.488 175.802 176.300 -0.018 0.000 1.170 253 D CA -0.110 53.877 54.000 -0.023 0.000 0.827 253 D CB -0.702 40.045 40.800 -0.088 0.000 0.973 253 D HN 0.198 nan 8.370 nan 0.000 0.496 254 W N 0.696 122.093 121.300 0.163 0.000 2.272 254 W HA 0.442 5.100 4.660 -0.002 0.000 0.318 254 W C 0.146 176.789 176.519 0.206 0.000 1.255 254 W CA -0.684 56.799 57.345 0.230 0.000 1.200 254 W CB 1.088 30.758 29.460 0.350 0.000 1.170 254 W HN -0.187 nan 8.180 nan 0.000 0.549 255 L N 5.047 126.562 121.223 0.486 0.000 2.381 255 L HA 0.462 4.802 4.340 -0.002 0.000 0.274 255 L C -0.645 176.291 176.870 0.109 0.000 0.988 255 L CA -1.345 53.618 54.840 0.206 0.000 0.824 255 L CB 0.994 43.104 42.059 0.086 0.000 1.263 255 L HN 0.431 nan 8.230 nan 0.000 0.410 256 Y N 1.105 121.273 120.300 -0.221 0.000 2.602 256 Y HA 0.881 5.430 4.550 -0.002 0.000 0.342 256 Y C -0.736 174.966 175.900 -0.330 0.000 1.029 256 Y CA -0.944 56.858 58.100 -0.496 0.000 1.080 256 Y CB 1.767 39.505 38.460 -1.204 0.000 1.284 256 Y HN 0.640 nan 8.280 nan 0.000 0.485 257 E N 0.963 121.042 120.200 -0.202 0.000 2.396 257 E HA 0.321 4.670 4.350 -0.002 0.000 0.280 257 E C -1.873 174.639 176.600 -0.147 0.000 1.065 257 E CA -1.244 55.008 56.400 -0.247 0.000 0.831 257 E CB 1.892 31.417 29.700 -0.292 0.000 1.272 257 E HN 0.880 nan 8.360 nan 0.000 0.443 258 R N 2.107 122.536 120.500 -0.118 0.000 2.457 258 R HA 0.561 4.900 4.340 -0.002 0.000 0.284 258 R C -0.858 175.327 176.300 -0.191 0.000 1.024 258 R CA -0.457 55.584 56.100 -0.099 0.000 1.025 258 R CB 0.779 31.075 30.300 -0.007 0.000 1.063 258 R HN 0.575 nan 8.270 nan 0.000 0.493 259 L N 2.361 123.417 121.223 -0.278 0.000 2.341 259 L HA 0.553 4.892 4.340 -0.002 0.000 0.267 259 L C -0.187 176.692 176.870 0.014 0.000 1.009 259 L CA -1.436 53.205 54.840 -0.331 0.000 0.819 259 L CB 1.963 43.429 42.059 -0.989 0.000 1.323 259 L HN 0.760 nan 8.230 nan 0.000 0.425 260 A N 3.156 126.024 122.820 0.080 0.000 2.451 260 A HA 0.458 4.777 4.320 -0.002 0.000 0.266 260 A C -1.905 175.940 177.584 0.436 0.000 1.119 260 A CA -0.851 51.303 52.037 0.196 0.000 0.786 260 A CB -0.730 18.342 19.000 0.120 0.000 1.061 260 A HN 0.494 nan 8.150 nan 0.000 0.503 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.366 63.100 0.443 0.000 0.800 261 P CB 0.000 31.862 31.700 0.269 0.000 0.726