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 3nru_1_C DATA FIRST_RESID 31 DATA SEQUENCE AEVLLLDSKA XXXXXEWISS PPNGWEEISG LDENYTPIRT YQVcQVMEPN DATA SEQUENCE QNNWLRTNWI SKGNAQRIFV ELKFTLRDcN SLPGVLGTcK ETFNLYYYET DATA SEQUENCE DYDTGRNIRE NLYVKIDTIA ADESXXXXXX XXXKMKLNTE VREIGPLSKK DATA SEQUENCE GFYLAFQDVG AcIALVSVKV YYKK 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.540 177.584 -0.073 0.000 1.274 31 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 31 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 32 E N 1.032 121.179 120.200 -0.090 0.000 2.331 32 E HA 0.571 4.921 4.350 -0.000 0.000 0.272 32 E C -1.080 175.411 176.600 -0.182 0.000 1.036 32 E CA -0.380 55.951 56.400 -0.115 0.000 0.864 32 E CB 1.116 30.752 29.700 -0.107 0.000 1.035 32 E HN 0.497 nan 8.360 nan 0.000 0.408 33 V N 5.938 125.658 119.914 -0.323 0.000 2.483 33 V HA 0.260 4.380 4.120 -0.000 0.000 0.297 33 V C -0.240 175.752 176.094 -0.170 0.000 1.027 33 V CA -0.725 61.357 62.300 -0.363 0.000 0.855 33 V CB 1.377 32.767 31.823 -0.722 0.000 0.995 33 V HN 0.666 nan 8.190 nan 0.000 0.424 34 L N 5.196 126.407 121.223 -0.021 0.000 2.281 34 L HA 0.368 4.708 4.340 -0.000 0.000 0.285 34 L C 0.946 177.895 176.870 0.130 0.000 1.074 34 L CA 0.058 54.954 54.840 0.093 0.000 0.817 34 L CB 1.158 43.252 42.059 0.059 0.000 1.168 34 L HN 0.634 nan 8.230 nan 0.000 0.434 35 L N 4.678 126.017 121.223 0.194 0.000 2.354 35 L HA 0.288 4.628 4.340 -0.000 0.000 0.212 35 L C 0.110 177.044 176.870 0.107 0.000 1.091 35 L CA 0.399 55.333 54.840 0.156 0.000 0.828 35 L CB 0.296 42.464 42.059 0.182 0.000 0.973 35 L HN 0.468 nan 8.230 nan 0.000 0.461 36 L N -0.819 120.494 121.223 0.150 0.000 2.545 36 L HA 0.495 4.835 4.340 -0.000 0.000 0.258 36 L C -2.332 174.657 176.870 0.198 0.000 0.942 36 L CA -0.594 54.343 54.840 0.162 0.000 0.855 36 L CB 2.572 44.720 42.059 0.148 0.000 1.374 36 L HN -0.240 nan 8.230 nan 0.000 0.411 37 D N 1.296 121.811 120.400 0.191 0.000 2.855 37 D HA 0.261 4.901 4.640 -0.000 0.000 0.241 37 D C 0.658 177.064 176.300 0.176 0.000 1.277 37 D CA 0.225 54.328 54.000 0.172 0.000 0.918 37 D CB 2.256 43.120 40.800 0.106 0.000 1.462 37 D HN 0.581 nan 8.370 nan 0.000 0.559 38 S N 3.393 119.212 115.700 0.199 0.000 2.469 38 S HA -0.161 4.309 4.470 -0.000 0.000 0.238 38 S C 1.574 176.172 174.600 -0.003 0.000 0.998 38 S CA 0.734 58.988 58.200 0.090 0.000 0.957 38 S CB 0.089 63.347 63.200 0.097 0.000 0.764 38 S HN 0.506 nan 8.310 nan 0.000 0.514 39 K N 1.320 121.739 120.400 0.031 0.000 2.076 39 K HA 0.226 4.546 4.320 -0.000 0.000 0.204 39 K C 1.036 177.638 176.600 0.004 0.000 1.051 39 K CA 0.883 57.172 56.287 0.003 0.000 0.949 39 K CB -0.159 32.351 32.500 0.016 0.000 0.726 39 K HN 0.523 nan 8.250 nan 0.000 0.443 47 W N 3.190 124.586 121.300 0.161 0.000 2.181 47 W HA 0.351 5.011 4.660 -0.000 0.000 0.335 47 W C 0.696 177.279 176.519 0.106 0.000 1.310 47 W CA -1.207 56.204 57.345 0.109 0.000 1.226 47 W CB 0.128 29.593 29.460 0.009 0.000 1.155 47 W HN 0.468 nan 8.180 nan 0.000 0.565 48 I N 3.070 123.795 120.570 0.259 0.000 2.471 48 I HA 0.027 4.197 4.170 -0.000 0.000 0.286 48 I C 0.492 176.713 176.117 0.174 0.000 1.079 48 I CA -0.410 60.991 61.300 0.168 0.000 1.398 48 I CB -0.171 37.875 38.000 0.077 0.000 1.403 48 I HN 0.139 nan 8.210 nan 0.000 0.530 49 S N 4.534 120.353 115.700 0.199 0.000 2.449 49 S HA 0.410 4.880 4.470 -0.000 0.000 0.310 49 S C 0.031 174.748 174.600 0.195 0.000 1.096 49 S CA -0.445 57.898 58.200 0.238 0.000 1.095 49 S CB 1.303 64.677 63.200 0.290 0.000 1.007 49 S HN 0.634 nan 8.310 nan 0.000 0.474 50 S N 4.789 120.623 115.700 0.224 0.000 2.789 50 S HA 0.531 5.001 4.470 -0.000 0.000 0.286 50 S C -2.802 171.938 174.600 0.233 0.000 1.153 50 S CA -1.558 56.743 58.200 0.169 0.000 1.084 50 S CB 0.664 63.909 63.200 0.076 0.000 1.036 50 S HN 0.404 nan 8.310 nan 0.000 0.484 51 P HA 0.319 nan 4.420 nan 0.000 0.276 51 P C -2.204 175.183 177.300 0.144 0.000 1.244 51 P CA -1.484 61.692 63.100 0.126 0.000 0.801 51 P CB 0.268 32.023 31.700 0.092 0.000 1.006 52 P HA -0.139 nan 4.420 nan 0.000 0.222 52 P C 0.755 178.123 177.300 0.114 0.000 1.147 52 P CA 1.456 64.630 63.100 0.124 0.000 0.790 52 P CB -0.289 31.466 31.700 0.093 0.000 0.780 53 N N -0.510 118.241 118.700 0.085 0.000 2.314 53 N HA 0.028 4.768 4.740 -0.000 0.000 0.200 53 N C 1.273 176.810 175.510 0.046 0.000 1.135 53 N CA 0.313 53.399 53.050 0.059 0.000 0.835 53 N CB -0.890 37.620 38.487 0.038 0.000 0.989 53 N HN 0.019 nan 8.380 nan 0.000 0.478 54 G N 0.033 108.879 108.800 0.077 0.000 2.568 54 G HA2 0.084 4.044 3.960 -0.000 0.000 0.212 54 G HA3 0.084 4.044 3.960 -0.000 0.000 0.212 54 G C -0.590 174.310 174.900 0.000 0.000 1.821 54 G CA -0.549 44.560 45.100 0.016 0.000 0.904 54 G HN 0.272 nan 8.290 nan 0.000 0.566 55 W N 2.158 123.504 121.300 0.078 0.000 2.381 55 W HA 0.508 5.168 4.660 0.000 0.000 0.321 55 W C 0.214 176.814 176.519 0.135 0.000 1.407 55 W CA -0.044 57.363 57.345 0.103 0.000 1.274 55 W CB 0.429 29.971 29.460 0.137 0.000 1.310 55 W HN 0.205 nan 8.180 nan 0.000 0.551 56 E N 1.986 122.374 120.200 0.313 0.000 2.222 56 E HA 0.104 4.454 4.350 -0.000 0.000 0.267 56 E C -0.563 176.125 176.600 0.147 0.000 0.884 56 E CA -1.073 55.449 56.400 0.204 0.000 0.764 56 E CB 1.870 31.626 29.700 0.094 0.000 1.169 56 E HN 0.233 nan 8.360 nan 0.000 0.413 57 E N 3.456 123.691 120.200 0.058 0.000 2.289 57 E HA 0.223 4.573 4.350 -0.000 0.000 0.278 57 E C -0.998 175.487 176.600 -0.193 0.000 1.032 57 E CA -0.143 56.110 56.400 -0.245 0.000 0.854 57 E CB 0.590 30.120 29.700 -0.283 0.000 1.046 57 E HN 0.454 nan 8.360 nan 0.000 0.409 58 I N 2.621 123.040 120.570 -0.252 0.000 2.466 58 I HA 0.181 4.351 4.170 -0.000 0.000 0.289 58 I C 0.034 176.038 176.117 -0.190 0.000 1.026 58 I CA -0.620 60.583 61.300 -0.161 0.000 1.078 58 I CB 2.064 40.006 38.000 -0.098 0.000 1.249 58 I HN 0.228 nan 8.210 nan 0.000 0.429 59 S N 2.930 118.545 115.700 -0.143 0.000 2.654 59 S HA 0.925 5.395 4.470 -0.000 0.000 0.283 59 S C 0.210 174.764 174.600 -0.078 0.000 1.180 59 S CA -0.399 57.727 58.200 -0.124 0.000 1.021 59 S CB 1.947 65.084 63.200 -0.106 0.000 1.018 59 S HN 0.938 nan 8.310 nan 0.000 0.532 60 G N 0.318 109.081 108.800 -0.062 0.000 2.428 60 G HA2 0.495 4.455 3.960 -0.000 0.000 0.305 60 G HA3 0.495 4.455 3.960 -0.000 0.000 0.305 60 G C -2.148 172.741 174.900 -0.018 0.000 1.260 60 G CA -0.793 44.287 45.100 -0.034 0.000 0.853 60 G HN 0.591 nan 8.290 nan 0.000 0.480 61 L N 1.134 122.357 121.223 -0.000 0.000 2.342 61 L HA 0.495 4.835 4.340 -0.000 0.000 0.271 61 L C -0.275 176.586 176.870 -0.014 0.000 1.008 61 L CA -1.097 53.752 54.840 0.015 0.000 0.818 61 L CB 1.998 44.103 42.059 0.077 0.000 1.296 61 L HN 0.832 nan 8.230 nan 0.000 0.427 62 D N -0.169 120.210 120.400 -0.034 0.000 2.478 62 D HA 0.058 4.698 4.640 -0.000 0.000 0.269 62 D C 0.496 176.710 176.300 -0.144 0.000 1.232 62 D CA -0.391 53.567 54.000 -0.070 0.000 1.059 62 D CB 0.616 41.378 40.800 -0.064 0.000 1.104 62 D HN 0.508 nan 8.370 nan 0.000 0.566 63 E N -1.086 119.007 120.200 -0.178 0.000 2.418 63 E HA -0.078 4.272 4.350 -0.000 0.000 0.197 63 E C 0.586 176.881 176.600 -0.509 0.000 1.026 63 E CA 0.537 56.765 56.400 -0.288 0.000 0.862 63 E CB -0.398 29.191 29.700 -0.186 0.000 0.799 63 E HN 0.475 nan 8.360 nan 0.000 0.518 64 N N -0.283 118.192 118.700 -0.375 0.000 2.322 64 N HA 0.033 4.773 4.740 -0.000 0.000 0.194 64 N C -0.687 174.656 175.510 -0.278 0.000 1.126 64 N CA -0.083 52.755 53.050 -0.355 0.000 0.845 64 N CB 0.142 38.548 38.487 -0.136 0.000 0.976 64 N HN 0.157 nan 8.380 nan 0.000 0.475 65 Y N -2.214 118.078 120.300 -0.014 0.000 4.729 65 Y HA -0.278 4.272 4.550 -0.000 0.000 0.239 65 Y C -0.264 175.627 175.900 -0.015 0.000 1.043 65 Y CA 0.057 58.148 58.100 -0.014 0.000 2.045 65 Y CB -2.738 35.715 38.460 -0.012 0.000 1.599 65 Y HN -0.019 nan 8.280 nan 0.000 0.655 66 T N 2.996 117.583 114.554 0.055 0.000 2.814 66 T HA 0.277 4.627 4.350 -0.000 0.000 0.297 66 T C -2.162 172.550 174.700 0.019 0.000 0.956 66 T CA -1.080 61.039 62.100 0.032 0.000 1.123 66 T CB 1.044 69.913 68.868 0.002 0.000 0.902 66 T HN -0.125 nan 8.240 nan 0.000 0.528 67 P HA 0.264 nan 4.420 nan 0.000 0.267 67 P C -0.697 176.590 177.300 -0.020 0.000 1.205 67 P CA -0.382 62.716 63.100 -0.003 0.000 0.765 67 P CB 0.195 31.892 31.700 -0.005 0.000 0.828 68 I N 0.096 120.644 120.570 -0.037 0.000 2.892 68 I HA 0.686 4.856 4.170 -0.000 0.000 0.306 68 I C -0.491 175.567 176.117 -0.098 0.000 1.078 68 I CA -1.315 59.954 61.300 -0.053 0.000 1.032 68 I CB 2.435 40.410 38.000 -0.040 0.000 1.229 68 I HN 0.066 nan 8.210 nan 0.000 0.435 69 R N 1.522 121.942 120.500 -0.133 0.000 2.480 69 R HA 0.719 5.059 4.340 -0.000 0.000 0.306 69 R C -0.915 175.215 176.300 -0.284 0.000 0.958 69 R CA -0.663 55.279 56.100 -0.264 0.000 0.861 69 R CB 2.153 32.246 30.300 -0.345 0.000 1.171 69 R HN 0.916 nan 8.270 nan 0.000 0.445 70 T N -0.718 113.628 114.554 -0.348 0.000 2.885 70 T HA 0.534 4.884 4.350 -0.000 0.000 0.285 70 T C -0.798 173.643 174.700 -0.432 0.000 1.019 70 T CA -0.715 61.248 62.100 -0.228 0.000 1.010 70 T CB 1.007 69.823 68.868 -0.087 0.000 1.022 70 T HN 0.365 nan 8.240 nan 0.000 0.466 71 Y N 0.740 121.059 120.300 0.032 0.000 2.350 71 Y HA 0.541 5.091 4.550 -0.000 0.000 0.338 71 Y C 0.477 176.540 175.900 0.271 0.000 0.961 71 Y CA -0.891 57.303 58.100 0.156 0.000 1.100 71 Y CB 2.001 40.551 38.460 0.152 0.000 1.179 71 Y HN 0.631 nan 8.280 nan 0.000 0.454 72 Q N 2.073 122.054 119.800 0.302 0.000 2.394 72 Q HA 0.822 5.162 4.340 -0.000 0.000 0.273 72 Q C -1.613 174.324 176.000 -0.105 0.000 1.089 72 Q CA -1.264 54.587 55.803 0.080 0.000 0.812 72 Q CB 3.684 32.430 28.738 0.013 0.000 1.353 72 Q HN 0.512 nan 8.270 nan 0.000 0.438 73 V N 0.549 120.240 119.914 -0.371 0.000 2.924 73 V HA 0.517 4.637 4.120 -0.000 0.000 0.300 73 V C -1.831 174.047 176.094 -0.361 0.000 1.227 73 V CA -0.340 61.665 62.300 -0.493 0.000 0.954 73 V CB 2.093 33.282 31.823 -1.055 0.000 1.055 73 V HN 1.007 nan 8.190 nan 0.000 0.429 74 c N 6.666 125.124 118.600 -0.236 0.000 3.104 74 c HA 0.353 4.923 4.570 -0.000 0.000 0.206 74 c C -0.066 173.956 174.090 -0.112 0.000 1.429 74 c CA -0.409 55.827 56.329 -0.155 0.000 1.105 74 c CB 0.116 42.563 42.510 -0.105 0.000 1.904 74 c HN 0.859 nan 8.230 nan 0.000 0.626 75 Q N 1.500 121.226 119.800 -0.123 0.000 3.170 75 Q HA 0.074 4.414 4.340 -0.000 0.000 0.346 75 Q C 1.518 177.483 176.000 -0.058 0.000 1.333 75 Q CA 0.124 55.880 55.803 -0.079 0.000 0.958 75 Q CB 0.587 29.280 28.738 -0.076 0.000 1.600 75 Q HN 0.859 nan 8.270 nan 0.000 0.482 76 V N -3.020 116.864 119.914 -0.050 0.000 3.217 76 V HA -0.076 4.044 4.120 -0.000 0.000 0.264 76 V C 1.605 177.686 176.094 -0.021 0.000 1.135 76 V CA 0.802 63.082 62.300 -0.033 0.000 1.142 76 V CB -0.380 31.426 31.823 -0.028 0.000 0.754 76 V HN 0.303 nan 8.190 nan 0.000 0.484 77 M N 0.384 119.972 119.600 -0.021 0.000 2.476 77 M HA 0.298 4.778 4.480 -0.000 0.000 0.262 77 M C 0.551 176.845 176.300 -0.010 0.000 1.111 77 M CA 0.705 55.997 55.300 -0.013 0.000 1.127 77 M CB -0.372 32.221 32.600 -0.013 0.000 1.376 77 M HN 0.514 nan 8.290 nan 0.000 0.465 78 E N 1.742 121.935 120.200 -0.012 0.000 2.158 78 E HA 0.310 4.660 4.350 -0.000 0.000 0.271 78 E C -2.222 174.376 176.600 -0.004 0.000 0.911 78 E CA -1.927 54.469 56.400 -0.006 0.000 0.767 78 E CB 1.656 31.352 29.700 -0.007 0.000 1.120 78 E HN 0.067 nan 8.360 nan 0.000 0.405 79 P HA 0.046 nan 4.420 nan 0.000 0.276 79 P C -0.069 177.239 177.300 0.013 0.000 1.252 79 P CA 0.028 63.132 63.100 0.007 0.000 0.802 79 P CB 0.264 31.969 31.700 0.009 0.000 1.035 80 N N -0.644 118.067 118.700 0.018 0.000 2.696 80 N HA -0.169 4.571 4.740 -0.000 0.000 0.256 80 N C 0.188 175.718 175.510 0.033 0.000 1.031 80 N CA 0.526 53.593 53.050 0.028 0.000 0.730 80 N CB -2.248 36.257 38.487 0.030 0.000 0.894 80 N HN 0.452 nan 8.380 nan 0.000 0.544 81 Q N -0.383 119.432 119.800 0.025 0.000 2.332 81 Q HA 0.420 4.760 4.340 -0.000 0.000 0.263 81 Q C 0.102 176.134 176.000 0.054 0.000 0.979 81 Q CA -0.070 55.746 55.803 0.023 0.000 0.885 81 Q CB 1.127 29.856 28.738 -0.014 0.000 1.218 81 Q HN 0.769 nan 8.270 nan 0.000 0.405 82 N N 2.856 121.609 118.700 0.089 0.000 2.726 82 N HA 0.099 4.839 4.740 -0.000 0.000 0.253 82 N C -1.592 174.067 175.510 0.249 0.000 1.530 82 N CA -0.196 52.956 53.050 0.170 0.000 0.772 82 N CB 0.349 38.964 38.487 0.212 0.000 1.220 82 N HN 0.311 nan 8.380 nan 0.000 0.508 83 N N 1.189 119.981 118.700 0.153 0.000 2.425 83 N HA 0.271 5.011 4.740 -0.000 0.000 0.268 83 N C -0.953 174.793 175.510 0.394 0.000 0.991 83 N CA -0.067 53.133 53.050 0.249 0.000 0.931 83 N CB 0.853 39.356 38.487 0.028 0.000 1.130 83 N HN 0.300 nan 8.380 nan 0.000 0.493 84 W N 1.865 123.350 121.300 0.308 0.000 2.606 84 W HA 0.540 5.200 4.660 0.000 0.000 0.332 84 W C -0.256 176.312 176.519 0.082 0.000 1.052 84 W CA -0.720 56.713 57.345 0.147 0.000 1.223 84 W CB 1.147 30.564 29.460 -0.072 0.000 1.383 84 W HN 0.237 nan 8.180 nan 0.000 0.524 85 L N 4.017 125.218 121.223 -0.037 0.000 2.410 85 L HA 0.634 4.974 4.340 -0.000 0.000 0.270 85 L C -0.853 175.949 176.870 -0.113 0.000 0.983 85 L CA -1.019 53.723 54.840 -0.163 0.000 0.822 85 L CB 1.573 43.214 42.059 -0.697 0.000 1.285 85 L HN 0.468 nan 8.230 nan 0.000 0.409 86 R N 2.395 122.830 120.500 -0.108 0.000 2.561 86 R HA 0.576 4.916 4.340 -0.000 0.000 0.297 86 R C -0.559 175.481 176.300 -0.433 0.000 0.969 86 R CA -0.155 55.813 56.100 -0.220 0.000 0.879 86 R CB 1.608 31.830 30.300 -0.129 0.000 1.178 86 R HN 0.891 nan 8.270 nan 0.000 0.445 87 T N 0.652 114.761 114.554 -0.742 0.000 2.748 87 T HA 0.136 4.486 4.350 -0.000 0.000 0.304 87 T C 0.503 174.991 174.700 -0.354 0.000 1.041 87 T CA -0.367 60.997 62.100 -1.226 0.000 1.033 87 T CB 0.484 68.771 68.868 -0.970 0.000 0.995 87 T HN 0.645 nan 8.240 nan 0.000 0.536 88 N N -0.576 118.030 118.700 -0.156 0.000 2.288 88 N HA 0.207 4.947 4.740 -0.000 0.000 0.237 88 N C -0.767 174.834 175.510 0.152 0.000 1.311 88 N CA -0.556 52.604 53.050 0.183 0.000 0.909 88 N CB 0.214 38.852 38.487 0.252 0.000 1.167 88 N HN 0.760 nan 8.380 nan 0.000 0.476 89 W N 1.310 122.598 121.300 -0.020 0.000 2.264 89 W HA 0.243 4.903 4.660 0.000 0.000 0.331 89 W C -0.988 175.324 176.519 -0.346 0.000 1.364 89 W CA -0.109 56.983 57.345 -0.422 0.000 1.253 89 W CB 0.117 29.360 29.460 -0.361 0.000 1.215 89 W HN 0.266 nan 8.180 nan 0.000 0.561 90 I N 6.460 126.319 120.570 -1.185 0.000 2.362 90 I HA 0.088 4.258 4.170 -0.000 0.000 0.289 90 I C 0.416 175.662 176.117 -1.452 0.000 0.994 90 I CA -0.806 59.833 61.300 -1.102 0.000 1.158 90 I CB 1.394 38.656 38.000 -1.230 0.000 1.315 90 I HN 0.297 nan 8.210 nan 0.000 0.451 91 S N 4.989 120.102 115.700 -0.979 0.000 2.531 91 S HA 0.088 4.558 4.470 -0.000 0.000 0.279 91 S C 1.286 175.698 174.600 -0.313 0.000 1.305 91 S CA -0.481 57.305 58.200 -0.691 0.000 1.058 91 S CB 0.535 63.622 63.200 -0.188 0.000 0.899 91 S HN 0.779 nan 8.310 nan 0.000 0.493 92 K N 4.458 124.742 120.400 -0.193 0.000 2.228 92 K HA 0.234 4.554 4.320 -0.000 0.000 0.202 92 K C 1.442 177.975 176.600 -0.112 0.000 1.051 92 K CA 0.676 56.926 56.287 -0.062 0.000 0.960 92 K CB -0.748 31.707 32.500 -0.074 0.000 0.743 92 K HN 0.838 nan 8.250 nan 0.000 0.458 93 G N 1.975 110.729 108.800 -0.077 0.000 2.596 93 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.304 93 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.304 93 G C 0.377 175.204 174.900 -0.121 0.000 1.189 93 G CA 0.593 45.666 45.100 -0.044 0.000 0.986 93 G HN 0.446 nan 8.290 nan 0.000 0.548 94 N N 2.018 120.619 118.700 -0.166 0.000 2.268 94 N HA 0.530 5.270 4.740 -0.000 0.000 0.204 94 N C 0.825 176.036 175.510 -0.498 0.000 1.124 94 N CA 1.268 54.196 53.050 -0.204 0.000 0.838 94 N CB -0.152 38.324 38.487 -0.017 0.000 0.994 94 N HN 0.986 nan 8.380 nan 0.000 0.489 95 A N -0.040 122.288 122.820 -0.820 0.000 2.425 95 A HA 0.213 4.533 4.320 -0.000 0.000 0.249 95 A C 0.848 178.178 177.584 -0.423 0.000 1.084 95 A CA -0.112 51.346 52.037 -0.966 0.000 0.781 95 A CB 0.509 18.999 19.000 -0.850 0.000 1.019 95 A HN 0.293 nan 8.150 nan 0.000 0.490 96 Q N 1.249 120.873 119.800 -0.293 0.000 2.263 96 Q HA 0.165 4.505 4.340 -0.000 0.000 0.218 96 Q C 0.257 176.131 176.000 -0.211 0.000 0.992 96 Q CA 0.542 56.230 55.803 -0.191 0.000 0.844 96 Q CB -0.310 28.361 28.738 -0.112 0.000 1.126 96 Q HN 0.785 nan 8.270 nan 0.000 0.547 97 R N 0.972 121.370 120.500 -0.171 0.000 2.438 97 R HA 0.325 4.665 4.340 -0.000 0.000 0.287 97 R C -0.177 175.955 176.300 -0.279 0.000 1.077 97 R CA 0.109 56.049 56.100 -0.266 0.000 1.034 97 R CB 0.532 30.668 30.300 -0.273 0.000 0.993 97 R HN 0.254 nan 8.270 nan 0.000 0.459 98 I N 4.182 124.494 120.570 -0.431 0.000 2.433 98 I HA 0.288 4.458 4.170 -0.000 0.000 0.292 98 I C -0.505 175.279 176.117 -0.554 0.000 1.001 98 I CA -0.582 60.510 61.300 -0.347 0.000 1.119 98 I CB 1.353 39.126 38.000 -0.378 0.000 1.289 98 I HN 0.416 nan 8.210 nan 0.000 0.438 99 F N 4.667 124.378 119.950 -0.398 0.000 2.422 99 F HA 0.514 5.041 4.527 -0.000 0.000 0.333 99 F C 0.207 175.718 175.800 -0.483 0.000 1.095 99 F CA -0.770 56.902 58.000 -0.547 0.000 1.038 99 F CB 1.907 40.351 39.000 -0.926 0.000 1.156 99 F HN 0.009 nan 8.300 nan 0.000 0.483 100 V N 2.423 122.314 119.914 -0.038 0.000 2.444 100 V HA 0.304 4.424 4.120 -0.000 0.000 0.294 100 V C -0.559 175.682 176.094 0.244 0.000 1.022 100 V CA -0.877 61.494 62.300 0.117 0.000 0.850 100 V CB 1.543 33.421 31.823 0.093 0.000 0.992 100 V HN 0.741 nan 8.190 nan 0.000 0.426 101 E N 5.218 125.645 120.200 0.379 0.000 2.145 101 E HA 0.617 4.967 4.350 -0.000 0.000 0.270 101 E C -1.553 175.241 176.600 0.324 0.000 0.906 101 E CA -0.591 56.025 56.400 0.359 0.000 0.761 101 E CB 1.415 31.349 29.700 0.391 0.000 1.116 101 E HN 0.622 nan 8.360 nan 0.000 0.408 102 L N 4.165 125.588 121.223 0.335 0.000 2.322 102 L HA 0.530 4.870 4.340 -0.000 0.000 0.281 102 L C -0.240 176.887 176.870 0.428 0.000 1.014 102 L CA -0.852 54.225 54.840 0.395 0.000 0.815 102 L CB 1.625 43.966 42.059 0.469 0.000 1.247 102 L HN 0.339 nan 8.230 nan 0.000 0.421 103 K N 4.173 124.786 120.400 0.354 0.000 2.292 103 K HA 0.751 5.071 4.320 -0.000 0.000 0.257 103 K C -1.244 175.548 176.600 0.320 0.000 0.940 103 K CA -0.507 55.917 56.287 0.229 0.000 0.811 103 K CB 2.093 34.658 32.500 0.107 0.000 1.120 103 K HN 0.462 nan 8.250 nan 0.000 0.428 104 F N -1.833 118.191 119.950 0.122 0.000 2.678 104 F HA 0.446 4.973 4.527 -0.000 0.000 0.308 104 F C -0.611 175.251 175.800 0.102 0.000 1.118 104 F CA -1.124 56.948 58.000 0.120 0.000 0.959 104 F CB 1.071 40.187 39.000 0.192 0.000 1.305 104 F HN 0.396 nan 8.300 nan 0.000 0.443 105 T N 0.739 115.413 114.554 0.200 0.000 2.943 105 T HA 0.789 5.139 4.350 -0.000 0.000 0.284 105 T C -1.219 173.653 174.700 0.287 0.000 1.015 105 T CA -0.792 61.385 62.100 0.128 0.000 1.042 105 T CB 1.999 70.906 68.868 0.065 0.000 1.055 105 T HN 1.134 nan 8.240 nan 0.000 0.500 106 L N 0.787 122.145 121.223 0.224 0.000 2.639 106 L HA 0.494 4.834 4.340 -0.000 0.000 0.264 106 L C -0.499 176.450 176.870 0.131 0.000 0.948 106 L CA -0.770 54.210 54.840 0.234 0.000 0.912 106 L CB 1.701 44.005 42.059 0.407 0.000 1.294 106 L HN 0.681 nan 8.230 nan 0.000 0.412 107 R N 2.244 122.794 120.500 0.082 0.000 2.438 107 R HA 0.148 4.488 4.340 -0.000 0.000 0.287 107 R C -0.638 175.693 176.300 0.051 0.000 1.077 107 R CA -0.475 55.655 56.100 0.051 0.000 1.034 107 R CB 0.784 31.100 30.300 0.026 0.000 0.993 107 R HN 0.592 nan 8.270 nan 0.000 0.459 108 D N 1.621 122.046 120.400 0.041 0.000 2.425 108 D HA -0.048 4.592 4.640 -0.000 0.000 0.247 108 D C 0.609 176.925 176.300 0.026 0.000 1.147 108 D CA -0.105 53.916 54.000 0.035 0.000 0.879 108 D CB 0.829 41.646 40.800 0.028 0.000 1.179 108 D HN 0.402 nan 8.370 nan 0.000 0.456 109 c N 3.195 121.810 118.600 0.025 0.000 2.413 109 c HA -0.135 4.435 4.570 -0.000 0.000 0.277 109 c C 2.164 176.261 174.090 0.013 0.000 1.265 109 c CA 0.788 57.127 56.329 0.017 0.000 1.752 109 c CB -1.500 41.020 42.510 0.018 0.000 1.998 109 c HN 0.762 nan 8.230 nan 0.000 0.489 110 N N 1.142 119.851 118.700 0.014 0.000 2.364 110 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 110 N C 1.674 177.189 175.510 0.008 0.000 1.022 110 N CA 1.537 54.593 53.050 0.010 0.000 0.883 110 N CB -0.115 38.379 38.487 0.011 0.000 0.965 110 N HN 0.672 nan 8.380 nan 0.000 0.438 111 S N -0.279 115.426 115.700 0.010 0.000 2.558 111 S HA 0.115 4.585 4.470 -0.000 0.000 0.217 111 S C 0.419 175.022 174.600 0.005 0.000 0.975 111 S CA -0.084 58.120 58.200 0.007 0.000 0.912 111 S CB -0.046 63.160 63.200 0.009 0.000 0.776 111 S HN 0.102 nan 8.310 nan 0.000 0.526 112 L N 3.326 124.552 121.223 0.004 0.000 2.275 112 L HA 0.501 4.841 4.340 -0.000 0.000 0.288 112 L C -2.345 174.525 176.870 0.000 0.000 1.046 112 L CA -2.372 52.468 54.840 0.001 0.000 0.805 112 L CB 1.321 43.380 42.059 -0.001 0.000 1.193 112 L HN 0.060 nan 8.230 nan 0.000 0.426 113 P HA 0.162 nan 4.420 nan 0.000 0.279 113 P C 0.626 177.925 177.300 -0.002 0.000 1.239 113 P CA 0.040 63.139 63.100 -0.001 0.000 0.789 113 P CB 1.409 33.108 31.700 -0.002 0.000 0.933 114 G N 1.449 110.249 108.800 -0.001 0.000 2.166 114 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 114 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 114 G C 0.186 175.085 174.900 -0.001 0.000 0.986 114 G CA 0.249 45.348 45.100 -0.001 0.000 0.683 114 G HN 0.706 nan 8.290 nan 0.000 0.527 115 V N -2.610 117.303 119.914 -0.001 0.000 3.319 115 V HA 0.839 4.959 4.120 -0.000 0.000 0.303 115 V C 0.909 177.004 176.094 0.002 0.000 1.094 115 V CA -0.643 61.657 62.300 -0.001 0.000 1.106 115 V CB 1.677 33.500 31.823 -0.000 0.000 1.099 115 V HN 0.503 nan 8.190 nan 0.000 0.476 116 L N 1.368 122.593 121.223 0.002 0.000 2.211 116 L HA 0.810 5.150 4.340 -0.000 0.000 0.259 116 L C 1.407 178.281 176.870 0.006 0.000 1.031 116 L CA 0.474 55.316 54.840 0.004 0.000 0.877 116 L CB 1.580 43.641 42.059 0.004 0.000 1.457 116 L HN 0.833 nan 8.230 nan 0.000 0.466 117 G N -1.156 107.648 108.800 0.007 0.000 3.135 117 G HA2 0.014 3.974 3.960 -0.000 0.000 0.208 117 G HA3 0.014 3.974 3.960 -0.000 0.000 0.208 117 G C 0.397 175.303 174.900 0.011 0.000 1.212 117 G CA 0.799 45.905 45.100 0.009 0.000 0.928 117 G HN 0.651 nan 8.290 nan 0.000 0.500 118 T N -1.010 113.549 114.554 0.009 0.000 3.015 118 T HA 0.035 4.385 4.350 -0.000 0.000 0.250 118 T C 1.418 176.123 174.700 0.009 0.000 1.057 118 T CA -0.317 61.789 62.100 0.010 0.000 1.066 118 T CB 0.117 68.989 68.868 0.007 0.000 0.959 118 T HN 0.297 nan 8.240 nan 0.000 0.488 119 c N 4.210 122.814 118.600 0.007 0.000 2.634 119 c HA 0.344 4.914 4.570 -0.000 0.000 0.418 119 c C 0.133 174.232 174.090 0.015 0.000 1.373 119 c CA -0.274 56.059 56.329 0.007 0.000 1.756 119 c CB -0.735 41.779 42.510 0.006 0.000 2.589 119 c HN 0.196 nan 8.230 nan 0.000 0.602 120 K N 4.274 124.685 120.400 0.019 0.000 2.295 120 K HA 0.406 4.726 4.320 -0.000 0.000 0.239 120 K C 0.015 176.644 176.600 0.048 0.000 0.991 120 K CA -0.424 55.882 56.287 0.033 0.000 0.845 120 K CB 1.254 33.777 32.500 0.037 0.000 1.197 120 K HN 0.719 nan 8.250 nan 0.000 0.441 121 E N 0.235 120.472 120.200 0.061 0.000 2.758 121 E HA 0.075 4.425 4.350 -0.000 0.000 0.215 121 E C -0.574 176.092 176.600 0.110 0.000 0.985 121 E CA -0.077 56.375 56.400 0.087 0.000 1.102 121 E CB 1.130 30.873 29.700 0.072 0.000 1.042 121 E HN 0.711 nan 8.360 nan 0.000 0.480 122 T N -1.774 112.839 114.554 0.098 0.000 2.865 122 T HA 0.699 5.049 4.350 -0.000 0.000 0.294 122 T C -0.580 174.213 174.700 0.156 0.000 1.119 122 T CA -0.963 61.179 62.100 0.069 0.000 1.007 122 T CB 1.452 70.313 68.868 -0.011 0.000 1.225 122 T HN 0.097 nan 8.240 nan 0.000 0.515 123 F N -0.970 118.955 119.950 -0.041 0.000 2.650 123 F HA 0.801 5.328 4.527 -0.000 0.000 0.320 123 F C -1.163 174.613 175.800 -0.040 0.000 1.091 123 F CA -1.323 56.667 58.000 -0.017 0.000 0.962 123 F CB 1.269 40.298 39.000 0.049 0.000 1.363 123 F HN 0.451 nan 8.300 nan 0.000 0.482 124 N N 1.585 120.356 118.700 0.119 0.000 2.399 124 N HA 0.490 5.230 4.740 -0.000 0.000 0.295 124 N C -1.778 173.719 175.510 -0.023 0.000 1.048 124 N CA -0.459 52.538 53.050 -0.089 0.000 0.886 124 N CB 2.354 40.794 38.487 -0.079 0.000 1.185 124 N HN 0.728 nan 8.380 nan 0.000 0.487 125 L N 2.814 123.911 121.223 -0.210 0.000 2.296 125 L HA 0.502 4.842 4.340 -0.000 0.000 0.286 125 L C -1.450 175.279 176.870 -0.235 0.000 1.023 125 L CA -0.354 54.411 54.840 -0.124 0.000 0.812 125 L CB 0.284 42.295 42.059 -0.080 0.000 1.223 125 L HN 0.412 nan 8.230 nan 0.000 0.421 126 Y N 4.142 124.419 120.300 -0.039 0.000 2.633 126 Y HA 0.649 5.199 4.550 -0.000 0.000 0.339 126 Y C -0.816 175.293 175.900 0.349 0.000 1.045 126 Y CA -0.499 57.716 58.100 0.192 0.000 1.098 126 Y CB 1.879 40.508 38.460 0.282 0.000 1.296 126 Y HN 0.592 nan 8.280 nan 0.000 0.494 127 Y N -0.729 119.838 120.300 0.446 0.000 2.562 127 Y HA 0.699 5.249 4.550 -0.000 0.000 0.345 127 Y C -2.265 173.856 175.900 0.368 0.000 1.045 127 Y CA -1.669 56.673 58.100 0.404 0.000 1.028 127 Y CB 1.791 40.357 38.460 0.177 0.000 1.297 127 Y HN 0.565 nan 8.280 nan 0.000 0.463 128 Y N 2.232 122.526 120.300 -0.011 0.000 2.326 128 Y HA 0.403 4.953 4.550 -0.000 0.000 0.329 128 Y C -0.732 175.166 175.900 -0.005 0.000 0.973 128 Y CA -1.213 56.684 58.100 -0.338 0.000 1.162 128 Y CB 1.644 39.623 38.460 -0.802 0.000 1.147 128 Y HN 0.900 nan 8.280 nan 0.000 0.456 129 E N 3.642 123.521 120.200 -0.535 0.000 2.289 129 E HA 0.390 4.740 4.350 -0.000 0.000 0.278 129 E C -1.018 175.179 176.600 -0.672 0.000 1.032 129 E CA 0.049 56.223 56.400 -0.376 0.000 0.854 129 E CB 0.997 30.539 29.700 -0.264 0.000 1.046 129 E HN 0.716 nan 8.360 nan 0.000 0.409 130 T N 2.919 117.300 114.554 -0.288 0.000 3.012 130 T HA 0.081 4.431 4.350 -0.000 0.000 0.330 130 T C -0.154 174.566 174.700 0.032 0.000 1.321 130 T CA -0.773 61.222 62.100 -0.175 0.000 1.067 130 T CB 1.225 70.043 68.868 -0.084 0.000 1.235 130 T HN 0.377 nan 8.240 nan 0.000 0.479 131 D N 1.498 121.807 120.400 -0.152 0.000 2.144 131 D HA 0.061 4.701 4.640 -0.000 0.000 0.200 131 D C -0.109 175.747 176.300 -0.741 0.000 0.978 131 D CA 1.721 55.452 54.000 -0.449 0.000 0.833 131 D CB 0.149 40.498 40.800 -0.751 0.000 0.961 131 D HN 0.560 nan 8.370 nan 0.000 0.470 132 Y N -0.324 119.876 120.300 -0.167 0.000 2.442 132 Y HA 0.202 4.752 4.550 0.000 0.000 0.344 132 Y C -0.146 175.459 175.900 -0.490 0.000 0.976 132 Y CA -1.457 56.385 58.100 -0.430 0.000 1.040 132 Y CB 1.389 39.706 38.460 -0.239 0.000 1.228 132 Y HN -0.356 nan 8.280 nan 0.000 0.451 133 D N 1.863 121.857 120.400 -0.677 0.000 2.380 133 D HA 0.001 4.641 4.640 -0.000 0.000 0.270 133 D C 1.008 177.309 176.300 0.001 0.000 1.363 133 D CA 0.495 54.300 54.000 -0.325 0.000 1.057 133 D CB 0.614 41.208 40.800 -0.345 0.000 1.096 133 D HN 0.740 nan 8.370 nan 0.000 0.524 134 T N 0.476 115.122 114.554 0.153 0.000 2.978 134 T HA 0.314 4.664 4.350 -0.000 0.000 0.262 134 T C 1.066 175.807 174.700 0.068 0.000 1.063 134 T CA 0.241 62.406 62.100 0.108 0.000 1.140 134 T CB 0.334 69.294 68.868 0.153 0.000 0.886 134 T HN 0.400 nan 8.240 nan 0.000 0.470 135 G N -0.500 108.348 108.800 0.079 0.000 2.387 135 G HA2 0.492 4.452 3.960 -0.000 0.000 0.294 135 G HA3 0.492 4.452 3.960 -0.000 0.000 0.294 135 G C -0.654 174.247 174.900 0.001 0.000 1.509 135 G CA -0.504 44.612 45.100 0.026 0.000 0.806 135 G HN 0.301 nan 8.290 nan 0.000 0.546 136 R N 0.416 120.916 120.500 0.000 0.000 4.031 136 R HA 0.523 4.863 4.340 -0.000 0.000 0.269 136 R C 0.166 176.444 176.300 -0.038 0.000 1.668 136 R CA -0.311 55.786 56.100 -0.004 0.000 1.432 136 R CB -0.825 29.495 30.300 0.032 0.000 1.374 136 R HN 0.524 nan 8.270 nan 0.000 0.681 137 N N -0.109 118.540 118.700 -0.084 0.000 2.265 137 N HA 0.507 5.247 4.740 -0.000 0.000 0.300 137 N C -1.014 174.399 175.510 -0.161 0.000 1.148 137 N CA -0.756 52.231 53.050 -0.105 0.000 0.772 137 N CB 2.154 40.582 38.487 -0.098 0.000 1.434 137 N HN 0.253 nan 8.380 nan 0.000 0.481 138 I N 2.220 122.682 120.570 -0.179 0.000 2.347 138 I HA 0.241 4.411 4.170 -0.000 0.000 0.283 138 I C -0.319 175.588 176.117 -0.349 0.000 1.058 138 I CA -0.842 60.301 61.300 -0.263 0.000 1.202 138 I CB 0.191 37.994 38.000 -0.329 0.000 1.386 138 I HN 0.140 nan 8.210 nan 0.000 0.475 139 R N 4.257 124.587 120.500 -0.283 0.000 2.235 139 R HA 0.231 4.571 4.340 -0.000 0.000 0.338 139 R C 0.669 176.752 176.300 -0.361 0.000 1.087 139 R CA -0.567 55.344 56.100 -0.314 0.000 0.948 139 R CB -0.204 29.935 30.300 -0.269 0.000 1.099 139 R HN 0.526 nan 8.270 nan 0.000 0.483 140 E N 2.538 122.400 120.200 -0.564 0.000 2.136 140 E HA -0.370 3.980 4.350 -0.000 0.000 0.202 140 E C 1.176 177.593 176.600 -0.305 0.000 1.019 140 E CA 1.945 57.922 56.400 -0.704 0.000 0.819 140 E CB 0.118 29.451 29.700 -0.613 0.000 0.739 140 E HN 0.774 nan 8.360 nan 0.000 0.458 141 N N 0.684 119.255 118.700 -0.215 0.000 2.364 141 N HA -0.194 4.546 4.740 -0.000 0.000 0.183 141 N C 1.715 177.151 175.510 -0.123 0.000 1.022 141 N CA 1.037 54.012 53.050 -0.125 0.000 0.883 141 N CB -0.342 38.078 38.487 -0.111 0.000 0.965 141 N HN 0.310 nan 8.380 nan 0.000 0.438 142 L N -0.926 120.157 121.223 -0.235 0.000 2.509 142 L HA 0.145 4.485 4.340 -0.000 0.000 0.222 142 L C 0.225 176.913 176.870 -0.303 0.000 1.123 142 L CA -0.030 54.581 54.840 -0.382 0.000 0.856 142 L CB -0.260 41.254 42.059 -0.909 0.000 0.985 142 L HN -0.015 nan 8.230 nan 0.000 0.456 143 Y N -0.190 120.016 120.300 -0.156 0.000 2.319 143 Y HA 0.234 4.784 4.550 0.000 0.000 0.328 143 Y C 0.270 176.286 175.900 0.193 0.000 1.133 143 Y CA -0.348 57.773 58.100 0.035 0.000 1.265 143 Y CB 1.087 39.535 38.460 -0.020 0.000 1.218 143 Y HN -0.350 nan 8.280 nan 0.000 0.508 144 V N 4.567 124.645 119.914 0.273 0.000 2.394 144 V HA 0.210 4.330 4.120 -0.000 0.000 0.282 144 V C -0.073 176.229 176.094 0.346 0.000 1.031 144 V CA -1.504 60.910 62.300 0.191 0.000 0.881 144 V CB 1.315 33.053 31.823 -0.143 0.000 0.982 144 V HN 0.597 nan 8.190 nan 0.000 0.451 145 K N 3.747 124.263 120.400 0.194 0.000 2.379 145 K HA 0.314 4.634 4.320 -0.000 0.000 0.284 145 K C 0.558 177.120 176.600 -0.064 0.000 1.044 145 K CA -0.148 55.994 56.287 -0.241 0.000 0.974 145 K CB 0.670 32.959 32.500 -0.352 0.000 0.962 145 K HN 0.603 nan 8.250 nan 0.000 0.474 146 I N 1.910 122.422 120.570 -0.096 0.000 2.296 146 I HA -0.013 4.157 4.170 -0.000 0.000 0.242 146 I C 0.524 176.564 176.117 -0.129 0.000 1.087 146 I CA 0.673 61.932 61.300 -0.069 0.000 1.393 146 I CB 0.129 38.074 38.000 -0.092 0.000 1.093 146 I HN 0.695 nan 8.210 nan 0.000 0.421 147 D N -1.546 118.740 120.400 -0.190 0.000 2.710 147 D HA 0.192 4.832 4.640 -0.000 0.000 0.276 147 D C -1.133 175.028 176.300 -0.232 0.000 1.267 147 D CA -0.352 53.542 54.000 -0.176 0.000 0.772 147 D CB 1.576 42.296 40.800 -0.133 0.000 1.299 147 D HN -0.221 nan 8.370 nan 0.000 0.421 148 T N 1.478 115.916 114.554 -0.193 0.000 2.832 148 T HA 0.438 4.788 4.350 -0.000 0.000 0.296 148 T C 0.099 174.638 174.700 -0.268 0.000 0.968 148 T CA -0.377 61.593 62.100 -0.217 0.000 1.107 148 T CB 0.284 69.072 68.868 -0.134 0.000 0.916 148 T HN 0.142 nan 8.240 nan 0.000 0.517 149 I N 2.911 123.197 120.570 -0.474 0.000 2.339 149 I HA 0.610 4.780 4.170 -0.000 0.000 0.290 149 I C 0.312 176.179 176.117 -0.418 0.000 0.994 149 I CA -0.939 60.012 61.300 -0.582 0.000 1.191 149 I CB 0.699 37.959 38.000 -1.232 0.000 1.343 149 I HN 0.659 nan 8.210 nan 0.000 0.458 150 A N 4.763 127.535 122.820 -0.079 0.000 2.380 150 A HA 0.904 5.224 4.320 -0.000 0.000 0.315 150 A C -0.018 177.764 177.584 0.329 0.000 1.101 150 A CA -0.592 51.503 52.037 0.097 0.000 0.771 150 A CB 1.521 20.553 19.000 0.053 0.000 1.287 150 A HN 0.800 nan 8.150 nan 0.000 0.436 151 A N 0.880 123.908 122.820 0.347 0.000 2.386 151 A HA 0.487 4.807 4.320 -0.000 0.000 0.246 151 A C -0.151 177.500 177.584 0.112 0.000 1.089 151 A CA -0.267 51.924 52.037 0.257 0.000 0.790 151 A CB -0.205 18.920 19.000 0.208 0.000 1.042 151 A HN 0.801 nan 8.150 nan 0.000 0.497 152 D N 1.072 121.491 120.400 0.032 0.000 2.449 152 D HA 0.104 4.744 4.640 -0.000 0.000 0.236 152 D C 0.560 176.876 176.300 0.026 0.000 1.149 152 D CA 0.235 54.245 54.000 0.016 0.000 0.878 152 D CB 0.428 41.218 40.800 -0.017 0.000 1.198 152 D HN 0.510 nan 8.370 nan 0.000 0.446 153 E N 0.910 121.123 120.200 0.022 0.000 2.529 153 E HA -0.014 4.336 4.350 -0.000 0.000 0.259 153 E C -0.581 176.027 176.600 0.014 0.000 0.966 153 E CA 0.521 56.933 56.400 0.020 0.000 0.937 153 E CB 0.517 30.226 29.700 0.016 0.000 0.923 153 E HN 0.224 nan 8.360 nan 0.000 0.468 165 M N 2.770 122.368 119.600 -0.004 0.000 2.228 165 M HA 0.277 4.757 4.480 -0.000 0.000 0.351 165 M C 0.246 176.537 176.300 -0.015 0.000 1.233 165 M CA 0.177 55.474 55.300 -0.004 0.000 1.129 165 M CB 0.805 33.407 32.600 0.003 0.000 1.604 165 M HN 0.620 nan 8.290 nan 0.000 0.457 166 K N 1.904 122.290 120.400 -0.024 0.000 2.166 166 K HA 0.528 4.848 4.320 -0.000 0.000 0.245 166 K C -1.087 175.470 176.600 -0.071 0.000 0.967 166 K CA -0.966 55.296 56.287 -0.041 0.000 0.863 166 K CB 1.643 34.118 32.500 -0.040 0.000 1.107 166 K HN 0.407 nan 8.250 nan 0.000 0.436 167 L N 2.502 123.674 121.223 -0.085 0.000 2.319 167 L HA 0.175 4.515 4.340 -0.000 0.000 0.280 167 L C -0.759 175.987 176.870 -0.207 0.000 1.099 167 L CA 0.128 54.889 54.840 -0.131 0.000 0.828 167 L CB 0.344 42.351 42.059 -0.088 0.000 1.150 167 L HN 0.491 nan 8.230 nan 0.000 0.442 168 N N 3.093 121.546 118.700 -0.413 0.000 2.473 168 N HA 0.422 5.162 4.740 -0.000 0.000 0.291 168 N C -0.892 174.340 175.510 -0.464 0.000 1.083 168 N CA -0.427 52.300 53.050 -0.539 0.000 0.951 168 N CB 1.577 39.479 38.487 -0.975 0.000 1.164 168 N HN 0.551 nan 8.380 nan 0.000 0.480 169 T N 1.266 115.706 114.554 -0.190 0.000 2.841 169 T HA 0.341 4.691 4.350 -0.000 0.000 0.285 169 T C -0.592 174.167 174.700 0.099 0.000 0.991 169 T CA -0.692 61.403 62.100 -0.008 0.000 0.966 169 T CB 1.744 70.619 68.868 0.012 0.000 0.962 169 T HN 0.264 nan 8.240 nan 0.000 0.438 170 E N 2.185 122.528 120.200 0.238 0.000 2.256 170 E HA 0.547 4.896 4.350 -0.000 0.000 0.268 170 E C -1.103 175.627 176.600 0.218 0.000 0.877 170 E CA -0.634 55.909 56.400 0.238 0.000 0.757 170 E CB 2.782 32.675 29.700 0.322 0.000 1.183 170 E HN 0.323 nan 8.360 nan 0.000 0.418 171 V N 3.539 123.557 119.914 0.174 0.000 2.555 171 V HA 0.540 4.660 4.120 -0.000 0.000 0.302 171 V C -0.112 176.063 176.094 0.136 0.000 1.038 171 V CA -0.858 61.558 62.300 0.193 0.000 0.887 171 V CB 1.853 33.813 31.823 0.228 0.000 0.991 171 V HN 0.423 nan 8.190 nan 0.000 0.434 172 R N 2.377 122.936 120.500 0.098 0.000 2.686 172 R HA 0.549 4.889 4.340 -0.000 0.000 0.286 172 R C -0.751 175.478 176.300 -0.117 0.000 0.969 172 R CA -0.724 55.370 56.100 -0.010 0.000 0.898 172 R CB 2.432 32.699 30.300 -0.055 0.000 1.183 172 R HN 0.841 nan 8.270 nan 0.000 0.456 173 E N 3.408 123.464 120.200 -0.241 0.000 2.151 173 E HA 0.440 4.790 4.350 -0.000 0.000 0.275 173 E C -0.379 175.949 176.600 -0.453 0.000 0.936 173 E CA -0.539 55.540 56.400 -0.535 0.000 0.777 173 E CB 1.011 30.321 29.700 -0.649 0.000 1.108 173 E HN 0.542 nan 8.360 nan 0.000 0.401 174 I N 0.795 121.046 120.570 -0.532 0.000 3.067 174 I HA 0.913 5.083 4.170 -0.000 0.000 0.312 174 I C 0.476 176.296 176.117 -0.494 0.000 1.073 174 I CA -0.453 60.528 61.300 -0.532 0.000 1.016 174 I CB 1.819 39.364 38.000 -0.757 0.000 1.227 174 I HN 0.744 nan 8.210 nan 0.000 0.456 175 G N 2.265 110.810 108.800 -0.426 0.000 2.660 175 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.215 175 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.215 175 G C -2.838 171.919 174.900 -0.238 0.000 1.345 175 G CA -0.498 44.403 45.100 -0.332 0.000 0.877 175 G HN 0.779 nan 8.290 nan 0.000 0.549 176 P HA 0.433 nan 4.420 nan 0.000 0.269 176 P C 0.160 177.349 177.300 -0.185 0.000 1.215 176 P CA -0.079 62.902 63.100 -0.198 0.000 0.780 176 P CB 0.425 32.035 31.700 -0.148 0.000 0.898 177 L N 1.226 122.325 121.223 -0.207 0.000 2.357 177 L HA 0.199 4.539 4.340 -0.000 0.000 0.273 177 L C 1.602 178.398 176.870 -0.123 0.000 1.080 177 L CA -0.392 54.346 54.840 -0.169 0.000 0.803 177 L CB 0.991 42.916 42.059 -0.225 0.000 1.174 177 L HN 0.361 nan 8.230 nan 0.000 0.443 178 S N -0.132 115.510 115.700 -0.096 0.000 2.421 178 S HA 0.063 4.533 4.470 -0.000 0.000 0.224 178 S C 0.679 175.230 174.600 -0.082 0.000 1.035 178 S CA 0.461 58.612 58.200 -0.082 0.000 0.953 178 S CB 0.122 63.279 63.200 -0.071 0.000 0.810 178 S HN 0.450 nan 8.310 nan 0.000 0.497 179 K N 1.722 122.068 120.400 -0.089 0.000 2.098 179 K HA 0.324 4.644 4.320 -0.000 0.000 0.244 179 K C 0.856 177.423 176.600 -0.054 0.000 1.014 179 K CA -0.316 55.921 56.287 -0.085 0.000 0.917 179 K CB 0.386 32.823 32.500 -0.104 0.000 1.072 179 K HN 0.003 nan 8.250 nan 0.000 0.477 180 K N 0.168 120.554 120.400 -0.024 0.000 2.147 180 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 180 K C 1.142 177.777 176.600 0.057 0.000 1.049 180 K CA 1.285 57.605 56.287 0.055 0.000 0.936 180 K CB 0.093 32.651 32.500 0.095 0.000 0.722 180 K HN 0.751 nan 8.250 nan 0.000 0.446 181 G N -0.246 108.590 108.800 0.059 0.000 2.706 181 G HA2 0.551 4.511 3.960 -0.000 0.000 0.307 181 G HA3 0.551 4.511 3.960 -0.000 0.000 0.307 181 G C -1.640 173.121 174.900 -0.232 0.000 1.307 181 G CA -0.859 43.973 45.100 -0.446 0.000 0.790 181 G HN 0.163 nan 8.290 nan 0.000 0.503 182 F N -2.347 117.071 119.950 -0.887 0.000 2.719 182 F HA 0.737 5.264 4.527 -0.000 0.000 0.309 182 F C -2.162 173.317 175.800 -0.536 0.000 1.138 182 F CA -1.838 55.862 58.000 -0.500 0.000 0.943 182 F CB 1.084 39.974 39.000 -0.185 0.000 1.304 182 F HN 0.510 nan 8.300 nan 0.000 0.445 183 Y N 2.044 122.384 120.300 0.067 0.000 2.420 183 Y HA 0.719 5.269 4.550 -0.000 0.000 0.334 183 Y C -0.281 175.740 175.900 0.201 0.000 1.094 183 Y CA -1.060 57.063 58.100 0.037 0.000 1.126 183 Y CB 1.739 40.332 38.460 0.221 0.000 1.217 183 Y HN 0.493 nan 8.280 nan 0.000 0.462 184 L N 2.635 123.933 121.223 0.125 0.000 2.322 184 L HA 0.868 5.208 4.340 -0.000 0.000 0.279 184 L C -0.333 176.340 176.870 -0.329 0.000 1.036 184 L CA -0.877 53.945 54.840 -0.031 0.000 0.807 184 L CB 1.594 43.533 42.059 -0.200 0.000 1.226 184 L HN 0.790 nan 8.230 nan 0.000 0.433 185 A N 2.632 125.175 122.820 -0.460 0.000 2.475 185 A HA 0.842 5.162 4.320 -0.000 0.000 0.301 185 A C -1.484 175.595 177.584 -0.842 0.000 1.059 185 A CA -0.392 51.291 52.037 -0.591 0.000 0.710 185 A CB 1.195 19.988 19.000 -0.345 0.000 1.288 185 A HN 0.482 nan 8.150 nan 0.000 0.408 186 F N 0.823 120.607 119.950 -0.276 0.000 2.477 186 F HA 0.534 5.061 4.527 -0.000 0.000 0.335 186 F C 0.326 175.902 175.800 -0.373 0.000 1.130 186 F CA -0.312 57.511 58.000 -0.295 0.000 0.948 186 F CB 2.155 40.772 39.000 -0.638 0.000 1.154 186 F HN 0.638 nan 8.300 nan 0.000 0.439 187 Q N 3.205 122.897 119.800 -0.181 0.000 2.325 187 Q HA 0.269 4.609 4.340 -0.000 0.000 0.262 187 Q C -1.577 174.470 176.000 0.079 0.000 0.968 187 Q CA -0.708 54.802 55.803 -0.489 0.000 0.877 187 Q CB 1.691 29.765 28.738 -1.106 0.000 1.253 187 Q HN 0.785 nan 8.270 nan 0.000 0.448 188 D N 2.342 122.851 120.400 0.181 0.000 2.198 188 D HA 0.233 4.873 4.640 -0.000 0.000 0.245 188 D C 0.291 176.589 176.300 -0.002 0.000 1.079 188 D CA -0.662 53.382 54.000 0.073 0.000 0.854 188 D CB 1.525 42.185 40.800 -0.234 0.000 1.148 188 D HN 0.328 nan 8.370 nan 0.000 0.456 189 V N 1.283 121.208 119.914 0.019 0.000 3.176 189 V HA 0.632 4.752 4.120 -0.000 0.000 0.332 189 V C 0.937 177.034 176.094 0.005 0.000 1.414 189 V CA 0.134 62.447 62.300 0.022 0.000 1.133 189 V CB -0.005 31.846 31.823 0.046 0.000 1.088 189 V HN 0.842 nan 8.190 nan 0.000 0.473 190 G N -0.480 108.303 108.800 -0.028 0.000 2.165 190 G HA2 0.314 4.274 3.960 -0.000 0.000 0.144 190 G HA3 0.314 4.274 3.960 -0.000 0.000 0.144 190 G C 0.032 174.911 174.900 -0.036 0.000 1.049 190 G CA 0.058 45.137 45.100 -0.035 0.000 0.741 190 G HN 1.262 nan 8.290 nan 0.000 0.493 191 A N -0.941 121.848 122.820 -0.052 0.000 2.261 191 A HA 0.796 5.116 4.320 -0.000 0.000 0.323 191 A C 0.410 177.940 177.584 -0.090 0.000 1.107 191 A CA -0.103 51.914 52.037 -0.033 0.000 0.883 191 A CB 1.507 20.524 19.000 0.028 0.000 1.251 191 A HN 1.361 nan 8.150 nan 0.000 0.502 192 c N 1.517 120.087 118.600 -0.051 0.000 2.250 192 c HA 0.697 5.267 4.570 -0.000 0.000 0.319 192 c C -0.669 173.391 174.090 -0.050 0.000 1.124 192 c CA -0.432 55.855 56.329 -0.070 0.000 1.527 192 c CB -2.649 39.842 42.510 -0.032 0.000 2.001 192 c HN 0.489 nan 8.230 nan 0.000 0.435 193 I N 4.433 124.922 120.570 -0.134 0.000 2.569 193 I HA 0.633 4.803 4.170 -0.000 0.000 0.296 193 I C 0.151 176.238 176.117 -0.051 0.000 1.028 193 I CA -0.329 60.919 61.300 -0.088 0.000 1.082 193 I CB 1.872 39.719 38.000 -0.255 0.000 1.264 193 I HN 0.592 nan 8.210 nan 0.000 0.429 194 A N 6.006 128.869 122.820 0.072 0.000 2.323 194 A HA 0.629 4.949 4.320 -0.000 0.000 0.305 194 A C -1.062 176.632 177.584 0.183 0.000 1.275 194 A CA -0.464 51.637 52.037 0.106 0.000 0.804 194 A CB 0.836 19.878 19.000 0.069 0.000 1.152 194 A HN 0.595 nan 8.150 nan 0.000 0.487 195 L N 4.376 125.729 121.223 0.216 0.000 2.295 195 L HA 0.375 4.715 4.340 -0.000 0.000 0.288 195 L C 0.445 177.418 176.870 0.173 0.000 1.079 195 L CA 0.479 55.426 54.840 0.179 0.000 0.830 195 L CB 0.994 43.053 42.059 0.001 0.000 1.200 195 L HN 0.416 nan 8.230 nan 0.000 0.438 196 V N 2.842 122.853 119.914 0.162 0.000 3.307 196 V HA 0.243 4.363 4.120 -0.000 0.000 0.253 196 V C 0.740 176.893 176.094 0.098 0.000 1.149 196 V CA 0.916 63.277 62.300 0.102 0.000 1.112 196 V CB 0.256 32.125 31.823 0.076 0.000 0.777 196 V HN 0.826 nan 8.190 nan 0.000 0.464 197 S N -0.663 115.120 115.700 0.138 0.000 2.543 197 S HA 0.630 5.099 4.470 -0.000 0.000 0.273 197 S C -1.502 173.215 174.600 0.195 0.000 1.152 197 S CA -0.424 57.861 58.200 0.142 0.000 0.910 197 S CB 1.993 65.260 63.200 0.112 0.000 1.105 197 S HN -0.108 nan 8.310 nan 0.000 0.465 198 V N 4.858 124.914 119.914 0.235 0.000 2.483 198 V HA 0.598 4.718 4.120 -0.000 0.000 0.297 198 V C -0.608 175.669 176.094 0.304 0.000 1.027 198 V CA -0.660 61.826 62.300 0.311 0.000 0.855 198 V CB 1.771 33.859 31.823 0.442 0.000 0.995 198 V HN 0.840 nan 8.190 nan 0.000 0.424 199 K N 3.396 123.982 120.400 0.311 0.000 2.397 199 K HA 0.815 5.135 4.320 -0.000 0.000 0.253 199 K C -1.534 175.332 176.600 0.443 0.000 0.932 199 K CA -0.712 55.770 56.287 0.326 0.000 0.795 199 K CB 2.784 35.425 32.500 0.235 0.000 1.159 199 K HN 0.438 nan 8.250 nan 0.000 0.424 200 V N 4.110 124.269 119.914 0.409 0.000 2.487 200 V HA 0.540 4.660 4.120 -0.000 0.000 0.298 200 V C -1.142 175.203 176.094 0.419 0.000 1.028 200 V CA -0.822 61.689 62.300 0.352 0.000 0.860 200 V CB 0.554 32.531 31.823 0.257 0.000 0.991 200 V HN 0.817 nan 8.190 nan 0.000 0.427 201 Y N 3.794 124.230 120.300 0.227 0.000 2.656 201 Y HA 0.858 5.408 4.550 -0.000 0.000 0.334 201 Y C -1.194 174.905 175.900 0.331 0.000 1.179 201 Y CA -1.700 56.517 58.100 0.196 0.000 1.050 201 Y CB 1.494 40.001 38.460 0.077 0.000 1.308 201 Y HN 0.661 nan 8.280 nan 0.000 0.456 202 Y N -0.919 119.527 120.300 0.243 0.000 2.644 202 Y HA 0.843 5.393 4.550 -0.000 0.000 0.338 202 Y C -1.726 174.299 175.900 0.208 0.000 1.119 202 Y CA -1.984 56.240 58.100 0.206 0.000 1.060 202 Y CB 1.799 40.321 38.460 0.104 0.000 1.294 202 Y HN 0.588 nan 8.280 nan 0.000 0.472 203 K N 1.835 122.424 120.400 0.315 0.000 2.207 203 K HA 0.484 4.804 4.320 -0.000 0.000 0.255 203 K C -0.923 175.809 176.600 0.221 0.000 0.941 203 K CA -1.125 55.253 56.287 0.153 0.000 0.825 203 K CB 2.376 34.956 32.500 0.133 0.000 1.119 203 K HN 0.525 nan 8.250 nan 0.000 0.430 204 K N 0.000 120.470 120.400 0.116 0.000 2.780 204 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 204 K CA 0.000 56.370 56.287 0.138 0.000 0.838 204 K CB 0.000 32.560 32.500 0.100 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543