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_D DATA FIRST_RESID 31 DATA SEQUENCE AEVLLLDSKA QQTELEWISS PPNGWEEISG LDENYTPIRT YQVcQVMEPN DATA SEQUENCE QNNWLRTNWI SKGNAQRIFV ELKFTLRDcN SLPGVXXXcK ETFNLYYYET DATA SEQUENCE DYDTGRNIRE NLYVKIDTIA ADESXXXXXX XXXXXKLNTE 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 0.000 177.529 177.584 -0.091 0.000 1.274 31 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 31 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 32 E N 0.811 120.940 120.200 -0.119 0.000 2.166 32 E HA 0.574 4.923 4.350 -0.001 0.000 0.275 32 E C -1.611 174.865 176.600 -0.207 0.000 0.941 32 E CA -0.406 55.901 56.400 -0.155 0.000 0.784 32 E CB 1.751 31.360 29.700 -0.152 0.000 1.115 32 E HN 0.198 nan 8.360 nan 0.000 0.399 33 V N 5.769 125.471 119.914 -0.353 0.000 2.448 33 V HA 0.309 4.429 4.120 -0.001 0.000 0.295 33 V C -0.056 175.957 176.094 -0.134 0.000 1.025 33 V CA -0.774 61.328 62.300 -0.331 0.000 0.859 33 V CB 1.500 32.963 31.823 -0.600 0.000 0.988 33 V HN 0.690 nan 8.190 nan 0.000 0.431 34 L N 5.096 126.316 121.223 -0.006 0.000 2.290 34 L HA 0.373 4.712 4.340 -0.001 0.000 0.284 34 L C 0.912 177.862 176.870 0.133 0.000 1.078 34 L CA -0.061 54.842 54.840 0.105 0.000 0.815 34 L CB 1.142 43.246 42.059 0.075 0.000 1.162 34 L HN 0.627 nan 8.230 nan 0.000 0.435 35 L N 3.956 125.292 121.223 0.188 0.000 2.354 35 L HA 0.218 4.558 4.340 -0.001 0.000 0.212 35 L C -0.152 176.768 176.870 0.083 0.000 1.091 35 L CA 0.416 55.339 54.840 0.138 0.000 0.828 35 L CB 0.321 42.482 42.059 0.169 0.000 0.973 35 L HN 0.411 nan 8.230 nan 0.000 0.461 36 L N -0.502 120.802 121.223 0.135 0.000 2.513 36 L HA 0.514 4.854 4.340 -0.001 0.000 0.261 36 L C -2.027 174.957 176.870 0.188 0.000 0.945 36 L CA -0.240 54.686 54.840 0.144 0.000 0.848 36 L CB 2.139 44.276 42.059 0.130 0.000 1.334 36 L HN -0.213 nan 8.230 nan 0.000 0.407 37 D N 1.095 121.600 120.400 0.175 0.000 2.386 37 D HA 0.273 4.913 4.640 -0.001 0.000 0.247 37 D C 0.688 177.079 176.300 0.151 0.000 1.336 37 D CA 0.412 54.504 54.000 0.154 0.000 0.976 37 D CB 1.701 42.559 40.800 0.098 0.000 1.257 37 D HN 0.553 nan 8.370 nan 0.000 0.570 38 S N 2.978 118.787 115.700 0.181 0.000 2.469 38 S HA -0.124 4.345 4.470 -0.001 0.000 0.238 38 S C 1.210 175.823 174.600 0.022 0.000 0.998 38 S CA 0.725 58.986 58.200 0.102 0.000 0.957 38 S CB -0.023 63.230 63.200 0.087 0.000 0.764 38 S HN 0.412 nan 8.310 nan 0.000 0.514 39 K N 1.330 121.755 120.400 0.042 0.000 2.410 39 K HA 0.429 4.749 4.320 -0.001 0.000 0.200 39 K C 0.401 177.012 176.600 0.018 0.000 1.023 39 K CA 0.115 56.411 56.287 0.016 0.000 1.149 39 K CB 0.329 32.840 32.500 0.018 0.000 0.859 39 K HN 0.473 nan 8.250 nan 0.000 0.514 40 A N 0.984 123.823 122.820 0.032 0.000 2.425 40 A HA 0.242 4.561 4.320 -0.001 0.000 0.249 40 A C 1.040 178.636 177.584 0.020 0.000 1.084 40 A CA 0.166 52.222 52.037 0.030 0.000 0.781 40 A CB 0.236 19.264 19.000 0.047 0.000 1.019 40 A HN 0.427 nan 8.150 nan 0.000 0.490 41 Q N 1.574 121.384 119.800 0.017 0.000 2.320 41 Q HA 0.146 4.486 4.340 -0.001 0.000 0.201 41 Q C 0.806 176.815 176.000 0.016 0.000 0.910 41 Q CA 0.637 56.447 55.803 0.012 0.000 0.946 41 Q CB -0.499 28.245 28.738 0.011 0.000 1.062 41 Q HN 0.913 nan 8.270 nan 0.000 0.503 42 Q N -0.479 119.335 119.800 0.023 0.000 2.247 42 Q HA 0.496 4.836 4.340 -0.001 0.000 0.184 42 Q C 0.517 176.535 176.000 0.029 0.000 1.067 42 Q CA 0.098 55.918 55.803 0.028 0.000 1.115 42 Q CB 0.114 28.873 28.738 0.036 0.000 1.147 42 Q HN 0.594 nan 8.270 nan 0.000 0.599 43 T N 0.729 115.304 114.554 0.035 0.000 2.800 43 T HA 0.229 4.578 4.350 -0.001 0.000 0.283 43 T C 0.342 175.070 174.700 0.046 0.000 0.999 43 T CA 0.522 62.645 62.100 0.039 0.000 1.176 43 T CB -0.479 68.416 68.868 0.046 0.000 0.973 43 T HN 0.480 nan 8.240 nan 0.000 0.519 44 E N 3.022 123.242 120.200 0.033 0.000 2.437 44 E HA 0.454 4.803 4.350 -0.001 0.000 0.263 44 E C 0.229 176.869 176.600 0.067 0.000 1.030 44 E CA -0.246 56.168 56.400 0.024 0.000 0.934 44 E CB -0.105 29.590 29.700 -0.008 0.000 0.943 44 E HN 0.767 nan 8.360 nan 0.000 0.444 45 L N 1.043 122.313 121.223 0.078 0.000 2.331 45 L HA 0.532 4.871 4.340 -0.001 0.000 0.278 45 L C 1.169 178.192 176.870 0.256 0.000 1.106 45 L CA -0.254 54.712 54.840 0.210 0.000 0.824 45 L CB 0.891 43.173 42.059 0.371 0.000 1.142 45 L HN 0.818 nan 8.230 nan 0.000 0.443 46 E N 3.473 123.871 120.200 0.330 0.000 2.129 46 E HA 0.195 4.545 4.350 -0.001 0.000 0.283 46 E C -1.349 175.584 176.600 0.555 0.000 1.080 46 E CA -0.427 56.177 56.400 0.340 0.000 0.867 46 E CB 0.238 30.080 29.700 0.235 0.000 1.056 46 E HN 0.413 nan 8.360 nan 0.000 0.404 47 W N 1.127 122.508 121.300 0.135 0.000 2.578 47 W HA 0.711 5.370 4.660 -0.001 0.000 0.346 47 W C -0.101 176.453 176.519 0.059 0.000 1.075 47 W CA -1.260 56.118 57.345 0.056 0.000 1.233 47 W CB 1.031 30.424 29.460 -0.111 0.000 1.358 47 W HN 0.466 nan 8.180 nan 0.000 0.574 48 I N 1.764 122.456 120.570 0.203 0.000 2.474 48 I HA 0.310 4.479 4.170 -0.001 0.000 0.294 48 I C -0.148 176.036 176.117 0.112 0.000 1.005 48 I CA -0.438 60.946 61.300 0.140 0.000 1.113 48 I CB 1.702 39.749 38.000 0.079 0.000 1.289 48 I HN 0.113 nan 8.210 nan 0.000 0.436 49 S N 3.425 119.220 115.700 0.159 0.000 2.472 49 S HA 0.568 5.038 4.470 -0.001 0.000 0.303 49 S C -0.509 174.190 174.600 0.164 0.000 1.099 49 S CA -0.630 57.691 58.200 0.201 0.000 1.077 49 S CB 1.623 64.995 63.200 0.285 0.000 1.031 49 S HN 0.562 nan 8.310 nan 0.000 0.487 50 S N 3.904 119.717 115.700 0.188 0.000 2.779 50 S HA 0.529 4.998 4.470 -0.001 0.000 0.293 50 S C -2.873 171.839 174.600 0.186 0.000 1.150 50 S CA -1.586 56.691 58.200 0.129 0.000 1.057 50 S CB 0.759 63.976 63.200 0.030 0.000 1.021 50 S HN 0.423 nan 8.310 nan 0.000 0.485 51 P HA 0.290 nan 4.420 nan 0.000 0.274 51 P C -2.165 175.213 177.300 0.130 0.000 1.237 51 P CA -1.392 61.769 63.100 0.102 0.000 0.793 51 P CB 0.265 32.009 31.700 0.074 0.000 0.977 52 P HA -0.177 nan 4.420 nan 0.000 0.219 52 P C 0.835 178.208 177.300 0.121 0.000 1.146 52 P CA 1.666 64.838 63.100 0.121 0.000 0.808 52 P CB -0.325 31.429 31.700 0.089 0.000 0.779 53 N N -0.558 118.196 118.700 0.090 0.000 2.383 53 N HA 0.016 4.756 4.740 -0.001 0.000 0.192 53 N C 1.376 176.922 175.510 0.060 0.000 1.141 53 N CA 0.458 53.550 53.050 0.069 0.000 0.851 53 N CB -1.049 37.464 38.487 0.043 0.000 0.976 53 N HN 0.026 nan 8.380 nan 0.000 0.465 54 G N 0.156 109.012 108.800 0.093 0.000 2.535 54 G HA2 0.028 3.988 3.960 -0.001 0.000 0.210 54 G HA3 0.028 3.988 3.960 -0.001 0.000 0.210 54 G C -0.488 174.430 174.900 0.031 0.000 1.593 54 G CA -0.506 44.619 45.100 0.042 0.000 0.948 54 G HN 0.290 nan 8.290 nan 0.000 0.476 55 W N 2.123 123.480 121.300 0.094 0.000 2.308 55 W HA 0.457 5.117 4.660 -0.000 0.000 0.324 55 W C 0.303 176.931 176.519 0.181 0.000 1.387 55 W CA -0.013 57.411 57.345 0.131 0.000 1.250 55 W CB 0.432 29.983 29.460 0.151 0.000 1.257 55 W HN 0.208 nan 8.180 nan 0.000 0.554 56 E N 2.030 122.459 120.200 0.381 0.000 2.222 56 E HA 0.109 4.459 4.350 -0.001 0.000 0.267 56 E C -0.949 175.738 176.600 0.144 0.000 0.884 56 E CA -1.077 55.470 56.400 0.245 0.000 0.764 56 E CB 2.009 31.776 29.700 0.111 0.000 1.169 56 E HN 0.400 nan 8.360 nan 0.000 0.413 57 E N 3.481 123.668 120.200 -0.022 0.000 2.290 57 E HA 0.186 4.535 4.350 -0.001 0.000 0.277 57 E C -0.932 175.527 176.600 -0.235 0.000 1.035 57 E CA -0.035 56.097 56.400 -0.446 0.000 0.873 57 E CB 0.509 29.886 29.700 -0.537 0.000 1.029 57 E HN 0.378 nan 8.360 nan 0.000 0.419 58 I N 3.668 124.092 120.570 -0.243 0.000 2.439 58 I HA 0.175 4.345 4.170 -0.001 0.000 0.285 58 I C -0.449 175.577 176.117 -0.152 0.000 1.021 58 I CA -0.480 60.735 61.300 -0.141 0.000 1.091 58 I CB 2.019 39.973 38.000 -0.078 0.000 1.242 58 I HN 0.355 nan 8.210 nan 0.000 0.439 59 S N 3.249 118.875 115.700 -0.123 0.000 2.608 59 S HA 0.905 5.374 4.470 -0.001 0.000 0.291 59 S C 0.191 174.751 174.600 -0.067 0.000 1.146 59 S CA -0.562 57.575 58.200 -0.106 0.000 1.043 59 S CB 2.021 65.162 63.200 -0.098 0.000 1.037 59 S HN 0.853 nan 8.310 nan 0.000 0.520 60 G N 0.363 109.129 108.800 -0.057 0.000 2.706 60 G HA2 0.668 4.628 3.960 -0.001 0.000 0.307 60 G HA3 0.668 4.628 3.960 -0.001 0.000 0.307 60 G C -2.091 172.792 174.900 -0.028 0.000 1.307 60 G CA -0.706 44.372 45.100 -0.037 0.000 0.790 60 G HN 0.580 nan 8.290 nan 0.000 0.503 61 L N 0.655 121.863 121.223 -0.026 0.000 2.401 61 L HA 0.413 4.753 4.340 -0.001 0.000 0.266 61 L C -0.481 176.343 176.870 -0.075 0.000 0.991 61 L CA -0.957 53.868 54.840 -0.025 0.000 0.818 61 L CB 2.213 44.287 42.059 0.026 0.000 1.321 61 L HN 0.487 nan 8.230 nan 0.000 0.413 62 D N 1.386 121.737 120.400 -0.083 0.000 2.369 62 D HA 0.038 4.677 4.640 -0.001 0.000 0.241 62 D C 1.087 177.247 176.300 -0.234 0.000 1.271 62 D CA 0.840 54.770 54.000 -0.117 0.000 0.942 62 D CB 1.251 42.003 40.800 -0.080 0.000 1.129 62 D HN 0.744 nan 8.370 nan 0.000 0.476 63 E N 0.716 120.782 120.200 -0.223 0.000 2.204 63 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 63 E C 1.345 177.704 176.600 -0.401 0.000 0.989 63 E CA 0.980 57.193 56.400 -0.312 0.000 0.824 63 E CB -0.505 29.089 29.700 -0.178 0.000 0.756 63 E HN 0.388 nan 8.360 nan 0.000 0.477 64 N N -0.804 117.762 118.700 -0.224 0.000 2.398 64 N HA 0.045 4.784 4.740 -0.001 0.000 0.188 64 N C -0.551 174.989 175.510 0.050 0.000 1.122 64 N CA 0.508 53.511 53.050 -0.077 0.000 0.866 64 N CB 0.084 38.563 38.487 -0.013 0.000 0.970 64 N HN 0.546 nan 8.380 nan 0.000 0.462 65 Y N -1.246 119.046 120.300 -0.013 0.000 4.668 65 Y HA -0.265 4.285 4.550 -0.001 0.000 0.234 65 Y C 0.104 175.995 175.900 -0.016 0.000 1.056 65 Y CA 0.411 58.502 58.100 -0.014 0.000 2.025 65 Y CB -2.709 35.743 38.460 -0.012 0.000 1.613 65 Y HN -0.105 nan 8.280 nan 0.000 0.653 66 T N 3.625 118.215 114.554 0.061 0.000 2.834 66 T HA 0.207 4.556 4.350 -0.001 0.000 0.298 66 T C -1.956 172.751 174.700 0.012 0.000 0.966 66 T CA -0.984 61.136 62.100 0.032 0.000 1.141 66 T CB 0.945 69.817 68.868 0.007 0.000 0.905 66 T HN 0.009 nan 8.240 nan 0.000 0.535 67 P HA 0.282 nan 4.420 nan 0.000 0.271 67 P C -0.632 176.651 177.300 -0.029 0.000 1.216 67 P CA -0.526 62.569 63.100 -0.008 0.000 0.771 67 P CB 0.559 32.253 31.700 -0.010 0.000 0.864 68 I N 3.702 124.246 120.570 -0.043 0.000 2.389 68 I HA 0.340 4.510 4.170 -0.001 0.000 0.288 68 I C -0.459 175.604 176.117 -0.090 0.000 0.999 68 I CA -1.009 60.257 61.300 -0.057 0.000 1.129 68 I CB 1.087 39.059 38.000 -0.047 0.000 1.288 68 I HN 0.142 nan 8.210 nan 0.000 0.444 69 R N 5.445 125.874 120.500 -0.119 0.000 2.265 69 R HA 0.509 4.849 4.340 -0.001 0.000 0.328 69 R C -0.464 175.707 176.300 -0.215 0.000 0.969 69 R CA -0.551 55.428 56.100 -0.203 0.000 0.832 69 R CB 0.951 31.103 30.300 -0.247 0.000 1.139 69 R HN 0.757 nan 8.270 nan 0.000 0.457 70 T N -0.574 113.832 114.554 -0.246 0.000 2.932 70 T HA 0.596 4.946 4.350 -0.001 0.000 0.289 70 T C -0.638 173.878 174.700 -0.306 0.000 1.039 70 T CA -0.644 61.359 62.100 -0.162 0.000 1.024 70 T CB 1.250 70.083 68.868 -0.059 0.000 1.090 70 T HN 0.425 nan 8.240 nan 0.000 0.496 71 Y N 0.688 121.000 120.300 0.020 0.000 2.364 71 Y HA 0.529 5.078 4.550 -0.001 0.000 0.340 71 Y C 0.481 176.572 175.900 0.319 0.000 0.975 71 Y CA -0.744 57.450 58.100 0.158 0.000 1.089 71 Y CB 2.159 40.687 38.460 0.113 0.000 1.192 71 Y HN 0.626 nan 8.280 nan 0.000 0.454 72 Q N 2.233 122.274 119.800 0.401 0.000 2.423 72 Q HA 0.784 5.124 4.340 -0.001 0.000 0.278 72 Q C -1.707 174.262 176.000 -0.052 0.000 1.097 72 Q CA -1.233 54.665 55.803 0.157 0.000 0.809 72 Q CB 3.671 32.440 28.738 0.051 0.000 1.391 72 Q HN 0.480 nan 8.270 nan 0.000 0.428 73 V N 0.477 120.191 119.914 -0.333 0.000 2.817 73 V HA 0.434 4.554 4.120 -0.001 0.000 0.303 73 V C -1.746 174.155 176.094 -0.322 0.000 1.151 73 V CA -0.333 61.691 62.300 -0.461 0.000 0.929 73 V CB 1.992 33.202 31.823 -1.022 0.000 1.030 73 V HN 1.024 nan 8.190 nan 0.000 0.427 74 c N 6.852 125.330 118.600 -0.203 0.000 3.236 74 c HA 0.396 4.966 4.570 -0.001 0.000 0.208 74 c C -0.010 174.021 174.090 -0.099 0.000 1.879 74 c CA -0.434 55.816 56.329 -0.132 0.000 1.262 74 c CB 0.054 42.514 42.510 -0.083 0.000 2.186 74 c HN 0.849 nan 8.230 nan 0.000 0.552 75 Q N 1.479 121.210 119.800 -0.115 0.000 3.207 75 Q HA 0.085 4.425 4.340 -0.001 0.000 0.335 75 Q C 1.383 177.350 176.000 -0.056 0.000 1.374 75 Q CA 0.087 55.844 55.803 -0.076 0.000 1.023 75 Q CB 0.559 29.250 28.738 -0.077 0.000 1.576 75 Q HN 0.814 nan 8.270 nan 0.000 0.515 76 V N -2.490 117.396 119.914 -0.045 0.000 3.406 76 V HA -0.019 4.101 4.120 -0.001 0.000 0.263 76 V C 1.588 177.671 176.094 -0.018 0.000 1.172 76 V CA 0.610 62.893 62.300 -0.029 0.000 1.140 76 V CB -0.172 31.637 31.823 -0.023 0.000 0.784 76 V HN 0.275 nan 8.190 nan 0.000 0.467 77 M N 0.765 120.354 119.600 -0.019 0.000 2.514 77 M HA 0.334 4.814 4.480 -0.001 0.000 0.258 77 M C 0.623 176.917 176.300 -0.010 0.000 1.119 77 M CA 0.778 56.071 55.300 -0.012 0.000 1.111 77 M CB -0.101 32.492 32.600 -0.012 0.000 1.390 77 M HN 0.467 nan 8.290 nan 0.000 0.475 78 E N 1.582 121.774 120.200 -0.013 0.000 2.187 78 E HA 0.369 4.718 4.350 -0.001 0.000 0.268 78 E C -2.412 174.185 176.600 -0.005 0.000 0.896 78 E CA -2.057 54.338 56.400 -0.008 0.000 0.766 78 E CB 1.401 31.095 29.700 -0.009 0.000 1.142 78 E HN 0.131 nan 8.360 nan 0.000 0.408 79 P HA 0.135 nan 4.420 nan 0.000 0.277 79 P C -0.845 176.461 177.300 0.009 0.000 1.271 79 P CA -0.372 62.731 63.100 0.005 0.000 0.795 79 P CB 0.389 32.093 31.700 0.006 0.000 1.101 80 N N -2.024 116.685 118.700 0.015 0.000 2.738 80 N HA -0.143 4.596 4.740 -0.001 0.000 0.249 80 N C -0.395 175.132 175.510 0.029 0.000 1.047 80 N CA 0.282 53.346 53.050 0.024 0.000 0.707 80 N CB -1.034 37.466 38.487 0.021 0.000 0.937 80 N HN 0.415 nan 8.380 nan 0.000 0.545 81 Q N 0.821 120.636 119.800 0.025 0.000 2.288 81 Q HA 0.355 4.695 4.340 -0.001 0.000 0.254 81 Q C 0.103 176.140 176.000 0.061 0.000 0.932 81 Q CA 0.148 55.966 55.803 0.025 0.000 0.902 81 Q CB 1.255 29.988 28.738 -0.009 0.000 1.203 81 Q HN 0.399 nan 8.270 nan 0.000 0.415 82 N N 2.733 121.490 118.700 0.095 0.000 2.785 82 N HA 0.079 4.819 4.740 -0.001 0.000 0.224 82 N C -1.709 173.973 175.510 0.286 0.000 1.448 82 N CA -0.167 52.997 53.050 0.190 0.000 0.748 82 N CB 0.351 38.960 38.487 0.204 0.000 1.385 82 N HN 0.315 nan 8.380 nan 0.000 0.538 83 N N 1.459 120.289 118.700 0.218 0.000 2.444 83 N HA 0.275 5.015 4.740 -0.001 0.000 0.262 83 N C -1.003 174.799 175.510 0.486 0.000 0.974 83 N CA -0.088 53.136 53.050 0.289 0.000 0.933 83 N CB 0.799 39.297 38.487 0.018 0.000 1.137 83 N HN 0.318 nan 8.380 nan 0.000 0.498 84 W N 1.978 123.440 121.300 0.270 0.000 2.520 84 W HA 0.519 5.178 4.660 -0.000 0.000 0.323 84 W C -0.160 176.393 176.519 0.057 0.000 1.062 84 W CA -0.665 56.755 57.345 0.124 0.000 1.215 84 W CB 0.978 30.369 29.460 -0.114 0.000 1.340 84 W HN 0.243 nan 8.180 nan 0.000 0.516 85 L N 4.334 125.510 121.223 -0.079 0.000 2.381 85 L HA 0.615 4.955 4.340 -0.001 0.000 0.274 85 L C -0.788 175.957 176.870 -0.209 0.000 0.988 85 L CA -1.008 53.668 54.840 -0.272 0.000 0.824 85 L CB 1.445 42.953 42.059 -0.918 0.000 1.263 85 L HN 0.456 nan 8.230 nan 0.000 0.410 86 R N 2.533 122.920 120.500 -0.189 0.000 2.561 86 R HA 0.582 4.922 4.340 -0.001 0.000 0.297 86 R C -0.521 175.531 176.300 -0.414 0.000 0.969 86 R CA -0.139 55.805 56.100 -0.259 0.000 0.879 86 R CB 1.605 31.814 30.300 -0.152 0.000 1.178 86 R HN 0.886 nan 8.270 nan 0.000 0.445 87 T N 0.854 115.016 114.554 -0.654 0.000 2.726 87 T HA 0.085 4.435 4.350 -0.001 0.000 0.294 87 T C 0.686 175.191 174.700 -0.324 0.000 1.013 87 T CA -0.771 60.672 62.100 -1.097 0.000 0.996 87 T CB 0.374 68.680 68.868 -0.936 0.000 1.016 87 T HN 0.709 nan 8.240 nan 0.000 0.529 88 N N -0.464 118.116 118.700 -0.200 0.000 2.340 88 N HA -0.078 4.662 4.740 -0.001 0.000 0.236 88 N C -0.476 175.072 175.510 0.064 0.000 1.296 88 N CA -0.536 52.593 53.050 0.132 0.000 0.896 88 N CB 0.022 38.633 38.487 0.206 0.000 1.127 88 N HN 0.884 nan 8.380 nan 0.000 0.442 89 W N 0.981 122.196 121.300 -0.141 0.000 2.264 89 W HA 0.299 4.959 4.660 -0.000 0.000 0.331 89 W C -0.501 175.764 176.519 -0.423 0.000 1.364 89 W CA -0.324 56.677 57.345 -0.575 0.000 1.253 89 W CB 0.031 29.210 29.460 -0.468 0.000 1.215 89 W HN 0.395 nan 8.180 nan 0.000 0.561 90 I N 6.584 126.421 120.570 -1.221 0.000 2.339 90 I HA 0.084 4.254 4.170 -0.001 0.000 0.290 90 I C 0.467 175.697 176.117 -1.478 0.000 0.994 90 I CA -0.797 59.811 61.300 -1.154 0.000 1.191 90 I CB 1.332 38.561 38.000 -1.285 0.000 1.343 90 I HN 0.321 nan 8.210 nan 0.000 0.458 91 S N 5.017 120.079 115.700 -1.064 0.000 2.531 91 S HA 0.089 4.559 4.470 -0.001 0.000 0.279 91 S C 1.226 175.623 174.600 -0.339 0.000 1.305 91 S CA -0.495 57.236 58.200 -0.782 0.000 1.058 91 S CB 0.524 63.528 63.200 -0.328 0.000 0.899 91 S HN 0.785 nan 8.310 nan 0.000 0.493 92 K N 4.382 124.670 120.400 -0.187 0.000 2.365 92 K HA 0.254 4.574 4.320 -0.001 0.000 0.197 92 K C 1.365 177.923 176.600 -0.071 0.000 1.042 92 K CA 0.572 56.844 56.287 -0.024 0.000 0.987 92 K CB -0.674 31.813 32.500 -0.022 0.000 0.779 92 K HN 0.827 nan 8.250 nan 0.000 0.484 93 G N 2.029 110.797 108.800 -0.054 0.000 2.622 93 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.307 93 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.307 93 G C 0.023 174.865 174.900 -0.096 0.000 1.226 93 G CA 0.674 45.760 45.100 -0.023 0.000 0.997 93 G HN 0.524 nan 8.290 nan 0.000 0.551 94 N N 2.004 120.623 118.700 -0.135 0.000 2.295 94 N HA 0.548 5.287 4.740 -0.001 0.000 0.221 94 N C 0.544 175.728 175.510 -0.543 0.000 1.129 94 N CA 0.482 53.410 53.050 -0.202 0.000 0.836 94 N CB 0.711 39.180 38.487 -0.030 0.000 1.040 94 N HN 0.865 nan 8.380 nan 0.000 0.494 95 A N 0.171 122.493 122.820 -0.831 0.000 2.407 95 A HA 0.193 4.513 4.320 -0.001 0.000 0.248 95 A C 0.790 178.099 177.584 -0.457 0.000 1.082 95 A CA -0.091 51.315 52.037 -1.051 0.000 0.785 95 A CB 0.682 19.207 19.000 -0.792 0.000 1.020 95 A HN 0.093 nan 8.150 nan 0.000 0.489 96 Q N 0.882 120.490 119.800 -0.321 0.000 2.263 96 Q HA 0.123 4.463 4.340 -0.001 0.000 0.258 96 Q C 0.410 176.286 176.000 -0.207 0.000 0.993 96 Q CA 0.418 56.104 55.803 -0.196 0.000 0.820 96 Q CB -0.395 28.276 28.738 -0.113 0.000 1.737 96 Q HN 0.886 nan 8.270 nan 0.000 0.522 97 R N 0.984 121.383 120.500 -0.169 0.000 2.438 97 R HA 0.505 4.844 4.340 -0.001 0.000 0.287 97 R C -0.219 175.917 176.300 -0.273 0.000 1.077 97 R CA 0.017 55.963 56.100 -0.258 0.000 1.034 97 R CB 0.266 30.405 30.300 -0.269 0.000 0.993 97 R HN 0.171 nan 8.270 nan 0.000 0.459 98 I N 2.688 123.013 120.570 -0.409 0.000 2.474 98 I HA 0.335 4.505 4.170 -0.001 0.000 0.294 98 I C -0.645 175.158 176.117 -0.523 0.000 1.005 98 I CA -0.954 60.148 61.300 -0.330 0.000 1.113 98 I CB 1.441 39.241 38.000 -0.332 0.000 1.289 98 I HN 0.455 nan 8.210 nan 0.000 0.436 99 F N 4.894 124.610 119.950 -0.390 0.000 2.421 99 F HA 0.541 5.067 4.527 -0.001 0.000 0.337 99 F C -0.044 175.428 175.800 -0.546 0.000 1.105 99 F CA -0.754 56.917 58.000 -0.548 0.000 1.049 99 F CB 1.664 40.138 39.000 -0.878 0.000 1.139 99 F HN -0.030 nan 8.300 nan 0.000 0.479 100 V N 2.662 122.521 119.914 -0.091 0.000 2.444 100 V HA 0.312 4.431 4.120 -0.001 0.000 0.294 100 V C -0.496 175.711 176.094 0.188 0.000 1.022 100 V CA -0.881 61.454 62.300 0.058 0.000 0.850 100 V CB 1.518 33.386 31.823 0.076 0.000 0.992 100 V HN 0.740 nan 8.190 nan 0.000 0.426 101 E N 5.191 125.578 120.200 0.311 0.000 2.158 101 E HA 0.615 4.965 4.350 -0.001 0.000 0.271 101 E C -1.558 175.230 176.600 0.314 0.000 0.911 101 E CA -0.598 56.002 56.400 0.335 0.000 0.767 101 E CB 1.401 31.340 29.700 0.398 0.000 1.120 101 E HN 0.625 nan 8.360 nan 0.000 0.405 102 L N 4.288 125.706 121.223 0.325 0.000 2.341 102 L HA 0.523 4.862 4.340 -0.001 0.000 0.278 102 L C -0.254 176.864 176.870 0.413 0.000 1.005 102 L CA -0.848 54.219 54.840 0.379 0.000 0.818 102 L CB 1.651 43.980 42.059 0.451 0.000 1.259 102 L HN 0.355 nan 8.230 nan 0.000 0.418 103 K N 4.165 124.765 120.400 0.333 0.000 2.221 103 K HA 0.773 5.092 4.320 -0.001 0.000 0.258 103 K C -1.193 175.604 176.600 0.327 0.000 0.944 103 K CA -0.516 55.911 56.287 0.232 0.000 0.823 103 K CB 2.108 34.673 32.500 0.108 0.000 1.113 103 K HN 0.458 nan 8.250 nan 0.000 0.431 104 F N -1.949 118.062 119.950 0.102 0.000 2.703 104 F HA 0.393 4.920 4.527 -0.001 0.000 0.308 104 F C -0.724 175.129 175.800 0.089 0.000 1.126 104 F CA -1.145 56.912 58.000 0.095 0.000 0.959 104 F CB 1.035 40.120 39.000 0.141 0.000 1.297 104 F HN 0.400 nan 8.300 nan 0.000 0.441 105 T N 0.814 115.478 114.554 0.183 0.000 2.902 105 T HA 0.752 5.102 4.350 -0.001 0.000 0.283 105 T C -1.224 173.636 174.700 0.268 0.000 1.009 105 T CA -0.727 61.438 62.100 0.108 0.000 1.051 105 T CB 1.888 70.793 68.868 0.062 0.000 0.999 105 T HN 1.064 nan 8.240 nan 0.000 0.474 106 L N 1.931 123.282 121.223 0.213 0.000 2.568 106 L HA 0.445 4.785 4.340 -0.001 0.000 0.262 106 L C -0.142 176.808 176.870 0.133 0.000 0.980 106 L CA -0.750 54.235 54.840 0.242 0.000 0.882 106 L CB 1.341 43.653 42.059 0.422 0.000 1.198 106 L HN 0.684 nan 8.230 nan 0.000 0.425 107 R N 2.173 122.725 120.500 0.086 0.000 2.537 107 R HA 0.046 4.386 4.340 -0.001 0.000 0.280 107 R C -0.531 175.801 176.300 0.052 0.000 1.058 107 R CA -0.282 55.850 56.100 0.053 0.000 1.057 107 R CB 0.545 30.864 30.300 0.031 0.000 0.973 107 R HN 0.533 nan 8.270 nan 0.000 0.438 108 D N 1.086 121.511 120.400 0.042 0.000 2.455 108 D HA -0.041 4.599 4.640 -0.001 0.000 0.241 108 D C 0.615 176.932 176.300 0.029 0.000 1.138 108 D CA 0.019 54.042 54.000 0.038 0.000 0.877 108 D CB 0.768 41.585 40.800 0.029 0.000 1.187 108 D HN 0.422 nan 8.370 nan 0.000 0.451 109 c N 3.195 121.812 118.600 0.030 0.000 2.437 109 c HA -0.051 4.519 4.570 -0.001 0.000 0.283 109 c C 2.072 176.171 174.090 0.016 0.000 1.424 109 c CA 0.079 56.422 56.329 0.022 0.000 1.782 109 c CB -1.051 41.473 42.510 0.024 0.000 1.833 109 c HN 0.637 nan 8.230 nan 0.000 0.532 110 N N 0.980 119.690 118.700 0.016 0.000 2.331 110 N HA -0.073 4.667 4.740 -0.001 0.000 0.180 110 N C 1.751 177.267 175.510 0.010 0.000 1.019 110 N CA 1.507 54.564 53.050 0.012 0.000 0.881 110 N CB -0.255 38.240 38.487 0.012 0.000 0.972 110 N HN 0.664 nan 8.380 nan 0.000 0.435 111 S N -0.215 115.492 115.700 0.011 0.000 2.605 111 S HA 0.205 4.675 4.470 -0.001 0.000 0.217 111 S C 0.487 175.091 174.600 0.006 0.000 0.958 111 S CA -0.333 57.872 58.200 0.008 0.000 0.919 111 S CB -0.268 62.937 63.200 0.009 0.000 0.780 111 S HN 0.074 nan 8.310 nan 0.000 0.507 112 L N 2.278 123.505 121.223 0.006 0.000 2.305 112 L HA 0.566 4.906 4.340 -0.001 0.000 0.284 112 L C -2.832 174.040 176.870 0.002 0.000 1.013 112 L CA -2.269 52.572 54.840 0.003 0.000 0.819 112 L CB 1.381 43.442 42.059 0.003 0.000 1.227 112 L HN -0.044 nan 8.230 nan 0.000 0.417 113 P HA 0.294 nan 4.420 nan 0.000 0.286 113 P C 0.422 177.722 177.300 -0.000 0.000 1.269 113 P CA -0.021 63.080 63.100 0.000 0.000 0.787 113 P CB 1.409 33.109 31.700 -0.000 0.000 0.920 114 G N 1.553 110.353 108.800 0.001 0.000 2.401 114 G HA2 0.023 3.983 3.960 -0.001 0.000 0.283 114 G HA3 0.023 3.983 3.960 -0.001 0.000 0.283 114 G C -0.099 174.801 174.900 0.000 0.000 1.117 114 G CA -0.069 45.032 45.100 0.000 0.000 1.051 114 G HN 0.625 nan 8.290 nan 0.000 0.510 120 K N 0.583 120.997 120.400 0.024 0.000 2.295 120 K HA 0.588 4.907 4.320 -0.001 0.000 0.239 120 K C -0.090 176.543 176.600 0.054 0.000 0.991 120 K CA -0.313 55.996 56.287 0.038 0.000 0.845 120 K CB 1.803 34.328 32.500 0.043 0.000 1.197 120 K HN 0.888 nan 8.250 nan 0.000 0.441 121 E N 0.447 120.686 120.200 0.065 0.000 2.624 121 E HA 0.061 4.411 4.350 -0.001 0.000 0.210 121 E C -0.461 176.209 176.600 0.117 0.000 0.997 121 E CA -0.053 56.402 56.400 0.092 0.000 0.999 121 E CB 1.058 30.804 29.700 0.076 0.000 1.040 121 E HN 0.684 nan 8.360 nan 0.000 0.469 122 T N -1.670 112.945 114.554 0.101 0.000 2.883 122 T HA 0.655 5.005 4.350 -0.001 0.000 0.296 122 T C -0.566 174.223 174.700 0.150 0.000 1.117 122 T CA -0.988 61.156 62.100 0.073 0.000 1.006 122 T CB 1.419 70.284 68.868 -0.006 0.000 1.191 122 T HN 0.096 nan 8.240 nan 0.000 0.508 123 F N -0.602 119.325 119.950 -0.038 0.000 2.640 123 F HA 0.829 5.355 4.527 -0.001 0.000 0.324 123 F C -1.029 174.746 175.800 -0.042 0.000 1.077 123 F CA -1.298 56.690 58.000 -0.020 0.000 0.965 123 F CB 1.287 40.306 39.000 0.031 0.000 1.351 123 F HN 0.446 nan 8.300 nan 0.000 0.487 124 N N 1.415 120.166 118.700 0.086 0.000 2.361 124 N HA 0.521 5.261 4.740 -0.001 0.000 0.302 124 N C -1.816 173.664 175.510 -0.050 0.000 1.074 124 N CA -0.465 52.516 53.050 -0.115 0.000 0.850 124 N CB 2.271 40.714 38.487 -0.073 0.000 1.228 124 N HN 0.748 nan 8.380 nan 0.000 0.491 125 L N 2.536 123.611 121.223 -0.246 0.000 2.322 125 L HA 0.547 4.886 4.340 -0.001 0.000 0.281 125 L C -1.552 175.168 176.870 -0.251 0.000 1.014 125 L CA -0.385 54.383 54.840 -0.120 0.000 0.815 125 L CB 0.514 42.536 42.059 -0.061 0.000 1.247 125 L HN 0.433 nan 8.230 nan 0.000 0.421 126 Y N 3.967 124.228 120.300 -0.065 0.000 2.605 126 Y HA 0.658 5.208 4.550 -0.001 0.000 0.343 126 Y C -0.885 175.195 175.900 0.299 0.000 1.036 126 Y CA -0.512 57.663 58.100 0.126 0.000 1.065 126 Y CB 1.953 40.507 38.460 0.157 0.000 1.288 126 Y HN 0.608 nan 8.280 nan 0.000 0.481 127 Y N -0.763 119.804 120.300 0.444 0.000 2.625 127 Y HA 0.754 5.303 4.550 -0.001 0.000 0.338 127 Y C -2.365 173.729 175.900 0.324 0.000 1.123 127 Y CA -1.729 56.603 58.100 0.386 0.000 1.046 127 Y CB 1.888 40.455 38.460 0.178 0.000 1.299 127 Y HN 0.554 nan 8.280 nan 0.000 0.464 128 Y N 1.448 121.731 120.300 -0.028 0.000 2.396 128 Y HA 0.432 4.982 4.550 -0.001 0.000 0.332 128 Y C -1.326 174.607 175.900 0.055 0.000 1.034 128 Y CA -1.451 56.445 58.100 -0.340 0.000 1.057 128 Y CB 1.983 39.871 38.460 -0.954 0.000 1.220 128 Y HN 0.837 nan 8.280 nan 0.000 0.440 129 E N 3.910 123.869 120.200 -0.402 0.000 2.259 129 E HA 0.477 4.826 4.350 -0.001 0.000 0.281 129 E C -0.510 175.763 176.600 -0.545 0.000 1.027 129 E CA -0.278 55.963 56.400 -0.266 0.000 0.838 129 E CB 1.180 30.805 29.700 -0.126 0.000 1.066 129 E HN 0.660 nan 8.360 nan 0.000 0.401 130 T N -0.935 113.498 114.554 -0.202 0.000 2.883 130 T HA 0.214 4.564 4.350 -0.001 0.000 0.301 130 T C 0.114 174.868 174.700 0.089 0.000 1.158 130 T CA -0.916 61.084 62.100 -0.167 0.000 1.007 130 T CB 1.532 70.276 68.868 -0.206 0.000 1.186 130 T HN 0.133 nan 8.240 nan 0.000 0.499 131 D N 0.081 120.474 120.400 -0.012 0.000 2.347 131 D HA 0.171 4.811 4.640 -0.001 0.000 0.215 131 D C 0.149 176.564 176.300 0.191 0.000 0.976 131 D CA 1.217 55.321 54.000 0.173 0.000 0.884 131 D CB -0.043 40.871 40.800 0.190 0.000 0.915 131 D HN 0.723 nan 8.370 nan 0.000 0.526 132 Y N -2.663 117.471 120.300 -0.277 0.000 2.702 132 Y HA 0.313 4.863 4.550 -0.000 0.000 0.336 132 Y C -1.084 174.121 175.900 -1.158 0.000 1.203 132 Y CA -1.617 55.907 58.100 -0.960 0.000 1.072 132 Y CB 0.416 38.570 38.460 -0.510 0.000 1.327 132 Y HN -0.403 nan 8.280 nan 0.000 0.456 133 D N 2.591 122.274 120.400 -1.194 0.000 2.349 133 D HA 0.216 4.856 4.640 -0.001 0.000 0.266 133 D C 0.381 176.622 176.300 -0.099 0.000 1.293 133 D CA 0.668 54.341 54.000 -0.545 0.000 0.926 133 D CB 0.779 41.426 40.800 -0.255 0.000 1.090 133 D HN 0.795 nan 8.370 nan 0.000 0.502 134 T N 0.644 115.165 114.554 -0.056 0.000 2.900 134 T HA 0.525 4.875 4.350 -0.001 0.000 0.326 134 T C 1.236 175.982 174.700 0.078 0.000 1.145 134 T CA -0.453 61.655 62.100 0.014 0.000 0.963 134 T CB -0.065 68.771 68.868 -0.053 0.000 1.512 134 T HN 0.304 nan 8.240 nan 0.000 0.552 135 G N -0.646 108.181 108.800 0.046 0.000 2.785 135 G HA2 0.141 4.101 3.960 -0.001 0.000 0.256 135 G HA3 0.141 4.101 3.960 -0.001 0.000 0.256 135 G C 0.377 175.284 174.900 0.011 0.000 1.248 135 G CA -0.701 44.415 45.100 0.027 0.000 0.914 135 G HN 0.686 nan 8.290 nan 0.000 0.580 136 R N 0.044 120.550 120.500 0.009 0.000 2.449 136 R HA 0.055 4.395 4.340 -0.001 0.000 0.262 136 R C -0.056 176.220 176.300 -0.040 0.000 1.006 136 R CA -0.077 56.025 56.100 0.003 0.000 1.104 136 R CB -0.288 30.034 30.300 0.036 0.000 1.206 136 R HN 0.451 nan 8.270 nan 0.000 0.538 137 N N 0.546 119.203 118.700 -0.073 0.000 2.509 137 N HA 0.267 5.006 4.740 -0.001 0.000 0.287 137 N C -0.541 174.880 175.510 -0.148 0.000 1.121 137 N CA -0.303 52.688 53.050 -0.098 0.000 0.977 137 N CB 1.421 39.853 38.487 -0.091 0.000 1.167 137 N HN -0.015 nan 8.380 nan 0.000 0.476 138 I N 2.272 122.740 120.570 -0.171 0.000 2.361 138 I HA 0.237 4.406 4.170 -0.001 0.000 0.282 138 I C -0.177 175.743 176.117 -0.328 0.000 1.075 138 I CA -0.665 60.489 61.300 -0.243 0.000 1.205 138 I CB 0.346 38.173 38.000 -0.288 0.000 1.406 138 I HN 0.254 nan 8.210 nan 0.000 0.481 139 R N 5.521 125.877 120.500 -0.240 0.000 2.608 139 R HA 0.153 4.493 4.340 -0.001 0.000 0.277 139 R C 0.828 176.914 176.300 -0.356 0.000 1.341 139 R CA -0.133 55.788 56.100 -0.297 0.000 1.199 139 R CB -0.193 29.945 30.300 -0.270 0.000 1.156 139 R HN 0.616 nan 8.270 nan 0.000 0.558 140 E N 1.072 120.886 120.200 -0.643 0.000 2.130 140 E HA -0.196 4.154 4.350 -0.001 0.000 0.196 140 E C 0.706 177.021 176.600 -0.475 0.000 0.998 140 E CA 1.062 56.845 56.400 -1.027 0.000 0.806 140 E CB 0.186 29.030 29.700 -1.425 0.000 0.738 140 E HN 0.424 nan 8.360 nan 0.000 0.459 141 N N 0.386 118.895 118.700 -0.317 0.000 2.515 141 N HA -0.032 4.708 4.740 -0.001 0.000 0.185 141 N C 1.501 176.911 175.510 -0.166 0.000 1.109 141 N CA 0.526 53.470 53.050 -0.177 0.000 0.903 141 N CB 0.220 38.621 38.487 -0.144 0.000 0.969 141 N HN 0.238 nan 8.380 nan 0.000 0.450 142 L N -0.551 120.507 121.223 -0.276 0.000 2.375 142 L HA 0.073 4.412 4.340 -0.001 0.000 0.215 142 L C 0.191 176.804 176.870 -0.428 0.000 1.108 142 L CA 0.185 54.746 54.840 -0.465 0.000 0.830 142 L CB -0.198 41.287 42.059 -0.957 0.000 0.959 142 L HN 0.016 nan 8.230 nan 0.000 0.457 143 Y N 0.114 120.224 120.300 -0.316 0.000 2.397 143 Y HA 0.118 4.668 4.550 -0.000 0.000 0.335 143 Y C 0.345 176.302 175.900 0.095 0.000 1.213 143 Y CA -0.109 57.952 58.100 -0.065 0.000 1.391 143 Y CB 0.677 39.145 38.460 0.013 0.000 1.293 143 Y HN -0.336 nan 8.280 nan 0.000 0.557 144 V N 4.303 124.293 119.914 0.127 0.000 2.398 144 V HA 0.211 4.331 4.120 -0.001 0.000 0.286 144 V C -0.092 176.103 176.094 0.168 0.000 1.026 144 V CA -1.559 60.763 62.300 0.035 0.000 0.868 144 V CB 1.351 32.990 31.823 -0.307 0.000 0.982 144 V HN 0.580 nan 8.190 nan 0.000 0.443 145 K N 3.795 124.249 120.400 0.091 0.000 2.383 145 K HA 0.334 4.653 4.320 -0.001 0.000 0.286 145 K C 0.624 177.160 176.600 -0.106 0.000 1.051 145 K CA -0.199 55.915 56.287 -0.289 0.000 0.974 145 K CB 0.674 32.935 32.500 -0.397 0.000 0.968 145 K HN 0.606 nan 8.250 nan 0.000 0.475 146 I N 1.991 122.501 120.570 -0.100 0.000 2.235 146 I HA -0.062 4.107 4.170 -0.001 0.000 0.241 146 I C 0.544 176.594 176.117 -0.111 0.000 1.085 146 I CA 0.819 62.099 61.300 -0.034 0.000 1.378 146 I CB 0.091 38.082 38.000 -0.015 0.000 1.076 146 I HN 0.703 nan 8.210 nan 0.000 0.415 147 D N -1.643 118.646 120.400 -0.185 0.000 2.742 147 D HA 0.154 4.793 4.640 -0.001 0.000 0.262 147 D C -1.108 175.052 176.300 -0.234 0.000 1.240 147 D CA -0.374 53.522 54.000 -0.173 0.000 0.752 147 D CB 1.356 42.082 40.800 -0.124 0.000 1.290 147 D HN -0.208 nan 8.370 nan 0.000 0.420 148 T N 1.591 116.029 114.554 -0.194 0.000 2.884 148 T HA 0.427 4.777 4.350 -0.001 0.000 0.298 148 T C 0.147 174.685 174.700 -0.270 0.000 0.998 148 T CA -0.346 61.623 62.100 -0.219 0.000 1.124 148 T CB 0.281 69.068 68.868 -0.134 0.000 0.931 148 T HN 0.157 nan 8.240 nan 0.000 0.531 149 I N 2.858 123.142 120.570 -0.476 0.000 2.362 149 I HA 0.570 4.739 4.170 -0.001 0.000 0.289 149 I C 0.353 176.248 176.117 -0.370 0.000 0.994 149 I CA -0.954 60.010 61.300 -0.560 0.000 1.158 149 I CB 0.586 37.860 38.000 -1.211 0.000 1.315 149 I HN 0.665 nan 8.210 nan 0.000 0.451 150 A N 4.909 127.699 122.820 -0.051 0.000 2.356 150 A HA 0.906 5.225 4.320 -0.001 0.000 0.323 150 A C 0.057 177.838 177.584 0.328 0.000 1.119 150 A CA -0.575 51.527 52.037 0.109 0.000 0.790 150 A CB 1.430 20.465 19.000 0.059 0.000 1.273 150 A HN 0.794 nan 8.150 nan 0.000 0.452 151 A N 0.977 124.003 122.820 0.342 0.000 2.346 151 A HA 0.500 4.819 4.320 -0.001 0.000 0.252 151 A C -0.119 177.527 177.584 0.103 0.000 1.089 151 A CA -0.363 51.819 52.037 0.242 0.000 0.797 151 A CB -0.200 18.924 19.000 0.207 0.000 1.047 151 A HN 0.819 nan 8.150 nan 0.000 0.494 152 D N 0.960 121.375 120.400 0.024 0.000 2.443 152 D HA 0.070 4.710 4.640 -0.001 0.000 0.234 152 D C 0.522 176.837 176.300 0.024 0.000 1.172 152 D CA 0.365 54.372 54.000 0.012 0.000 0.878 152 D CB 0.436 41.224 40.800 -0.020 0.000 1.204 152 D HN 0.512 nan 8.370 nan 0.000 0.453 153 E N 0.688 120.900 120.200 0.020 0.000 2.366 153 E HA 0.121 4.471 4.350 -0.001 0.000 0.266 153 E C -0.750 175.858 176.600 0.014 0.000 1.015 153 E CA 0.122 56.534 56.400 0.020 0.000 0.906 153 E CB 0.243 29.952 29.700 0.016 0.000 0.979 153 E HN 0.482 nan 8.360 nan 0.000 0.443 167 L N 4.451 125.622 121.223 -0.087 0.000 2.257 167 L HA 0.577 4.917 4.340 -0.001 0.000 0.290 167 L C -0.146 176.602 176.870 -0.202 0.000 1.044 167 L CA -0.063 54.699 54.840 -0.130 0.000 0.810 167 L CB 1.027 43.038 42.059 -0.081 0.000 1.193 167 L HN 0.689 nan 8.230 nan 0.000 0.425 168 N N 3.212 121.669 118.700 -0.406 0.000 2.479 168 N HA 0.365 5.105 4.740 -0.001 0.000 0.285 168 N C -0.800 174.462 175.510 -0.413 0.000 1.075 168 N CA -0.293 52.436 53.050 -0.534 0.000 0.967 168 N CB 1.391 39.244 38.487 -1.057 0.000 1.137 168 N HN 0.533 nan 8.380 nan 0.000 0.472 169 T N 1.572 116.031 114.554 -0.159 0.000 2.809 169 T HA 0.298 4.647 4.350 -0.001 0.000 0.284 169 T C -0.521 174.243 174.700 0.107 0.000 0.992 169 T CA -0.690 61.417 62.100 0.011 0.000 0.957 169 T CB 1.617 70.500 68.868 0.024 0.000 0.942 169 T HN 0.257 nan 8.240 nan 0.000 0.439 170 E N 2.372 122.714 120.200 0.237 0.000 2.224 170 E HA 0.525 4.874 4.350 -0.001 0.000 0.265 170 E C -0.976 175.753 176.600 0.216 0.000 0.878 170 E CA -0.618 55.924 56.400 0.236 0.000 0.759 170 E CB 2.647 32.539 29.700 0.321 0.000 1.164 170 E HN 0.325 nan 8.360 nan 0.000 0.414 171 V N 3.811 123.828 119.914 0.173 0.000 2.555 171 V HA 0.523 4.643 4.120 -0.001 0.000 0.302 171 V C -0.036 176.137 176.094 0.131 0.000 1.038 171 V CA -0.853 61.559 62.300 0.187 0.000 0.887 171 V CB 1.740 33.699 31.823 0.226 0.000 0.991 171 V HN 0.413 nan 8.190 nan 0.000 0.434 172 R N 2.484 123.039 120.500 0.091 0.000 2.686 172 R HA 0.529 4.868 4.340 -0.001 0.000 0.286 172 R C -0.678 175.550 176.300 -0.120 0.000 0.969 172 R CA -0.704 55.391 56.100 -0.008 0.000 0.898 172 R CB 2.344 32.620 30.300 -0.040 0.000 1.183 172 R HN 0.858 nan 8.270 nan 0.000 0.456 173 E N 3.769 123.829 120.200 -0.234 0.000 2.151 173 E HA 0.442 4.792 4.350 -0.001 0.000 0.275 173 E C -0.343 176.005 176.600 -0.421 0.000 0.936 173 E CA -0.518 55.570 56.400 -0.520 0.000 0.777 173 E CB 0.935 30.247 29.700 -0.646 0.000 1.108 173 E HN 0.567 nan 8.360 nan 0.000 0.401 174 I N 0.834 121.108 120.570 -0.493 0.000 3.264 174 I HA 0.905 5.075 4.170 -0.001 0.000 0.309 174 I C 0.467 176.296 176.117 -0.480 0.000 1.099 174 I CA -0.409 60.599 61.300 -0.486 0.000 0.989 174 I CB 1.727 39.327 38.000 -0.667 0.000 1.250 174 I HN 0.749 nan 8.210 nan 0.000 0.478 175 G N 1.854 110.385 108.800 -0.448 0.000 2.725 175 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.220 175 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.220 175 G C -3.003 171.749 174.900 -0.246 0.000 1.357 175 G CA -0.713 44.172 45.100 -0.358 0.000 0.866 175 G HN 0.702 nan 8.290 nan 0.000 0.548 176 P HA 0.430 nan 4.420 nan 0.000 0.268 176 P C 0.231 177.417 177.300 -0.189 0.000 1.205 176 P CA -0.122 62.859 63.100 -0.198 0.000 0.771 176 P CB 0.382 31.998 31.700 -0.141 0.000 0.858 177 L N 1.478 122.571 121.223 -0.217 0.000 2.360 177 L HA 0.286 4.626 4.340 -0.001 0.000 0.271 177 L C 1.515 178.322 176.870 -0.106 0.000 1.057 177 L CA -0.200 54.538 54.840 -0.171 0.000 0.803 177 L CB 1.247 43.159 42.059 -0.244 0.000 1.207 177 L HN 0.416 nan 8.230 nan 0.000 0.445 178 S N -0.406 115.255 115.700 -0.064 0.000 2.492 178 S HA 0.138 4.608 4.470 -0.001 0.000 0.218 178 S C 0.653 175.238 174.600 -0.024 0.000 1.016 178 S CA -0.210 57.965 58.200 -0.043 0.000 0.916 178 S CB 0.140 63.321 63.200 -0.031 0.000 0.791 178 S HN 0.509 nan 8.310 nan 0.000 0.513 179 K N 1.254 121.642 120.400 -0.019 0.000 2.148 179 K HA 0.381 4.701 4.320 -0.001 0.000 0.239 179 K C 0.418 177.045 176.600 0.045 0.000 1.018 179 K CA -0.629 55.668 56.287 0.016 0.000 0.923 179 K CB 0.669 33.171 32.500 0.003 0.000 1.117 179 K HN 0.004 nan 8.250 nan 0.000 0.477 180 K N 0.221 120.692 120.400 0.118 0.000 2.211 180 K HA -0.037 4.283 4.320 -0.001 0.000 0.203 180 K C 1.048 177.699 176.600 0.085 0.000 1.050 180 K CA 0.934 57.314 56.287 0.156 0.000 0.945 180 K CB 0.104 32.776 32.500 0.287 0.000 0.732 180 K HN 0.725 nan 8.250 nan 0.000 0.451 181 G N 0.110 108.966 108.800 0.094 0.000 2.749 181 G HA2 0.585 4.545 3.960 -0.001 0.000 0.300 181 G HA3 0.585 4.545 3.960 -0.001 0.000 0.300 181 G C -1.613 173.209 174.900 -0.131 0.000 1.352 181 G CA -0.893 43.978 45.100 -0.381 0.000 0.789 181 G HN 0.153 nan 8.290 nan 0.000 0.509 182 F N -2.395 117.124 119.950 -0.720 0.000 2.744 182 F HA 0.726 5.253 4.527 -0.001 0.000 0.311 182 F C -2.223 173.310 175.800 -0.445 0.000 1.144 182 F CA -1.843 55.927 58.000 -0.382 0.000 0.938 182 F CB 1.068 39.985 39.000 -0.139 0.000 1.292 182 F HN 0.503 nan 8.300 nan 0.000 0.444 183 Y N 2.039 122.382 120.300 0.071 0.000 2.420 183 Y HA 0.736 5.285 4.550 -0.001 0.000 0.334 183 Y C -0.308 175.713 175.900 0.203 0.000 1.094 183 Y CA -1.084 57.035 58.100 0.031 0.000 1.126 183 Y CB 1.765 40.344 38.460 0.198 0.000 1.217 183 Y HN 0.517 nan 8.280 nan 0.000 0.462 184 L N 2.630 123.928 121.223 0.126 0.000 2.322 184 L HA 0.873 5.213 4.340 -0.001 0.000 0.279 184 L C -0.277 176.363 176.870 -0.384 0.000 1.036 184 L CA -0.882 53.935 54.840 -0.039 0.000 0.807 184 L CB 1.536 43.484 42.059 -0.185 0.000 1.226 184 L HN 0.769 nan 8.230 nan 0.000 0.433 185 A N 2.579 125.106 122.820 -0.490 0.000 2.435 185 A HA 0.865 5.184 4.320 -0.001 0.000 0.304 185 A C -1.421 175.624 177.584 -0.898 0.000 1.064 185 A CA -0.394 51.232 52.037 -0.684 0.000 0.727 185 A CB 1.135 19.870 19.000 -0.441 0.000 1.284 185 A HN 0.492 nan 8.150 nan 0.000 0.415 186 F N 0.769 120.528 119.950 -0.318 0.000 2.477 186 F HA 0.529 5.056 4.527 -0.000 0.000 0.335 186 F C 0.292 175.881 175.800 -0.352 0.000 1.130 186 F CA -0.338 57.502 58.000 -0.267 0.000 0.948 186 F CB 2.133 40.834 39.000 -0.499 0.000 1.154 186 F HN 0.642 nan 8.300 nan 0.000 0.439 187 Q N 3.228 122.934 119.800 -0.157 0.000 2.347 187 Q HA 0.272 4.611 4.340 -0.001 0.000 0.262 187 Q C -1.573 174.499 176.000 0.120 0.000 0.980 187 Q CA -0.703 54.853 55.803 -0.411 0.000 0.867 187 Q CB 1.621 29.808 28.738 -0.919 0.000 1.242 187 Q HN 0.771 nan 8.270 nan 0.000 0.453 188 D N 2.469 122.995 120.400 0.210 0.000 2.198 188 D HA 0.220 4.860 4.640 -0.001 0.000 0.245 188 D C 0.278 176.597 176.300 0.032 0.000 1.079 188 D CA -0.609 53.445 54.000 0.090 0.000 0.854 188 D CB 1.543 42.202 40.800 -0.234 0.000 1.148 188 D HN 0.343 nan 8.370 nan 0.000 0.456 189 V N 1.284 121.223 119.914 0.043 0.000 3.176 189 V HA 0.645 4.765 4.120 -0.001 0.000 0.332 189 V C 0.821 176.925 176.094 0.016 0.000 1.414 189 V CA 0.165 62.490 62.300 0.042 0.000 1.133 189 V CB 0.038 31.901 31.823 0.067 0.000 1.088 189 V HN 0.823 nan 8.190 nan 0.000 0.473 190 G N -0.410 108.379 108.800 -0.018 0.000 2.244 190 G HA2 0.360 4.319 3.960 -0.001 0.000 0.163 190 G HA3 0.360 4.319 3.960 -0.001 0.000 0.163 190 G C -0.026 174.857 174.900 -0.029 0.000 1.064 190 G CA 0.072 45.155 45.100 -0.029 0.000 0.757 190 G HN 1.322 nan 8.290 nan 0.000 0.484 191 A N -0.954 121.838 122.820 -0.046 0.000 2.282 191 A HA 0.813 5.132 4.320 -0.001 0.000 0.324 191 A C 0.366 177.904 177.584 -0.077 0.000 1.119 191 A CA -0.168 51.855 52.037 -0.025 0.000 0.880 191 A CB 1.597 20.617 19.000 0.035 0.000 1.294 191 A HN 1.380 nan 8.150 nan 0.000 0.493 192 c N 1.606 120.184 118.600 -0.036 0.000 2.242 192 c HA 0.690 5.260 4.570 -0.001 0.000 0.317 192 c C -0.667 173.410 174.090 -0.021 0.000 1.087 192 c CA -0.456 55.842 56.329 -0.052 0.000 1.535 192 c CB -2.729 39.768 42.510 -0.022 0.000 1.893 192 c HN 0.477 nan 8.230 nan 0.000 0.426 193 I N 4.376 124.894 120.570 -0.086 0.000 2.530 193 I HA 0.639 4.809 4.170 -0.001 0.000 0.297 193 I C 0.211 176.337 176.117 0.015 0.000 1.011 193 I CA -0.356 60.933 61.300 -0.018 0.000 1.107 193 I CB 1.811 39.739 38.000 -0.120 0.000 1.285 193 I HN 0.573 nan 8.210 nan 0.000 0.436 194 A N 5.894 128.782 122.820 0.113 0.000 2.323 194 A HA 0.621 4.940 4.320 -0.001 0.000 0.305 194 A C -0.959 176.737 177.584 0.187 0.000 1.275 194 A CA -0.486 51.631 52.037 0.134 0.000 0.804 194 A CB 0.759 19.811 19.000 0.086 0.000 1.152 194 A HN 0.620 nan 8.150 nan 0.000 0.487 195 L N 4.368 125.709 121.223 0.196 0.000 2.325 195 L HA 0.347 4.686 4.340 -0.001 0.000 0.284 195 L C 0.472 177.403 176.870 0.102 0.000 1.089 195 L CA 0.560 55.459 54.840 0.098 0.000 0.836 195 L CB 0.938 42.903 42.059 -0.156 0.000 1.184 195 L HN 0.421 nan 8.230 nan 0.000 0.444 196 V N 2.877 122.862 119.914 0.118 0.000 3.125 196 V HA 0.253 4.373 4.120 -0.001 0.000 0.249 196 V C 0.737 176.868 176.094 0.062 0.000 1.113 196 V CA 0.878 63.221 62.300 0.073 0.000 1.106 196 V CB 0.287 32.150 31.823 0.067 0.000 0.768 196 V HN 0.823 nan 8.190 nan 0.000 0.468 197 S N -0.617 115.143 115.700 0.100 0.000 2.543 197 S HA 0.629 5.098 4.470 -0.001 0.000 0.273 197 S C -1.511 173.194 174.600 0.174 0.000 1.152 197 S CA -0.395 57.873 58.200 0.114 0.000 0.910 197 S CB 1.942 65.202 63.200 0.100 0.000 1.105 197 S HN -0.092 nan 8.310 nan 0.000 0.465 198 V N 5.185 125.234 119.914 0.225 0.000 2.483 198 V HA 0.599 4.719 4.120 -0.001 0.000 0.297 198 V C -0.637 175.640 176.094 0.306 0.000 1.027 198 V CA -0.663 61.826 62.300 0.314 0.000 0.855 198 V CB 1.817 33.927 31.823 0.478 0.000 0.995 198 V HN 0.820 nan 8.190 nan 0.000 0.424 199 K N 3.541 124.129 120.400 0.313 0.000 2.397 199 K HA 0.816 5.135 4.320 -0.001 0.000 0.253 199 K C -1.574 175.278 176.600 0.421 0.000 0.932 199 K CA -0.736 55.753 56.287 0.336 0.000 0.795 199 K CB 2.860 35.532 32.500 0.286 0.000 1.159 199 K HN 0.428 nan 8.250 nan 0.000 0.424 200 V N 3.833 123.979 119.914 0.385 0.000 2.531 200 V HA 0.556 4.676 4.120 -0.001 0.000 0.301 200 V C -1.155 175.164 176.094 0.376 0.000 1.034 200 V CA -0.854 61.625 62.300 0.299 0.000 0.865 200 V CB 0.707 32.673 31.823 0.238 0.000 0.995 200 V HN 0.827 nan 8.190 nan 0.000 0.424 201 Y N 3.565 123.998 120.300 0.221 0.000 2.656 201 Y HA 0.846 5.395 4.550 -0.001 0.000 0.334 201 Y C -1.200 174.893 175.900 0.321 0.000 1.179 201 Y CA -1.730 56.482 58.100 0.188 0.000 1.050 201 Y CB 1.418 39.921 38.460 0.072 0.000 1.308 201 Y HN 0.680 nan 8.280 nan 0.000 0.456 202 Y N -0.860 119.612 120.300 0.286 0.000 2.638 202 Y HA 0.836 5.386 4.550 -0.001 0.000 0.339 202 Y C -1.682 174.359 175.900 0.235 0.000 1.084 202 Y CA -2.006 56.245 58.100 0.251 0.000 1.068 202 Y CB 1.833 40.369 38.460 0.126 0.000 1.294 202 Y HN 0.585 nan 8.280 nan 0.000 0.480 203 K N 2.086 122.686 120.400 0.333 0.000 2.221 203 K HA 0.434 4.753 4.320 -0.001 0.000 0.258 203 K C -0.845 175.895 176.600 0.232 0.000 0.944 203 K CA -1.083 55.297 56.287 0.154 0.000 0.823 203 K CB 2.219 34.806 32.500 0.144 0.000 1.113 203 K HN 0.555 nan 8.250 nan 0.000 0.431 204 K N 0.000 120.465 120.400 0.109 0.000 2.780 204 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 204 K CA 0.000 56.372 56.287 0.142 0.000 0.838 204 K CB 0.000 32.548 32.500 0.081 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543