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 1i51_1_A DATA FIRST_RESID 58 DATA SEQUENCE YQYNMNFEKL GKCIIINNKN FDKVTGMGVR NGTDKDAEAL FKCFRSLGFD DATA SEQUENCE VIVYNDCSCA KMQDLLKKAS EEDHTNAACF ACILLSHGEE NVIYGKDGVT DATA SEQUENCE PIKDLTAHFR GARCKTLLEK PKLFFIQACR GTELDDGIQ 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 58 Y HA 0.000 nan 4.550 nan 0.000 0.201 58 Y C 0.000 175.847 175.900 -0.088 0.000 1.272 58 Y CA 0.000 58.067 58.100 -0.056 0.000 1.940 58 Y CB 0.000 38.431 38.460 -0.049 0.000 1.050 59 Q N -0.132 119.756 119.800 0.146 0.000 2.544 59 Q HA 0.464 4.804 4.340 -0.000 0.000 0.291 59 Q C -1.756 174.254 176.000 0.017 0.000 1.068 59 Q CA -1.094 54.721 55.803 0.020 0.000 0.785 59 Q CB 2.087 30.867 28.738 0.069 0.000 1.481 59 Q HN 0.658 nan 8.270 nan 0.000 0.430 60 Y N 1.151 121.514 120.300 0.106 0.000 2.578 60 Y HA 0.039 4.588 4.550 -0.000 0.000 0.339 60 Y C 0.879 176.844 175.900 0.108 0.000 1.231 60 Y CA 0.342 58.505 58.100 0.104 0.000 1.461 60 Y CB 0.372 38.884 38.460 0.087 0.000 1.323 60 Y HN 0.666 nan 8.280 nan 0.000 0.590 61 N N 2.818 121.712 118.700 0.323 0.000 2.420 61 N HA 0.048 4.788 4.740 -0.000 0.000 0.262 61 N C -0.161 175.586 175.510 0.394 0.000 1.144 61 N CA 0.036 53.249 53.050 0.271 0.000 0.952 61 N CB 0.375 39.007 38.487 0.242 0.000 1.081 61 N HN 0.454 nan 8.380 nan 0.000 0.480 62 M N 1.501 121.261 119.600 0.266 0.000 2.475 62 M HA 0.184 4.664 4.480 -0.000 0.000 0.283 62 M C -0.370 176.100 176.300 0.285 0.000 1.165 62 M CA -0.081 55.384 55.300 0.275 0.000 0.976 62 M CB -0.775 31.903 32.600 0.129 0.000 1.428 62 M HN 0.382 nan 8.290 nan 0.000 0.495 63 N N 1.452 120.250 118.700 0.164 0.000 2.968 63 N HA 0.328 5.068 4.740 -0.000 0.000 0.271 63 N C -1.162 174.170 175.510 -0.296 0.000 1.174 63 N CA 0.345 53.358 53.050 -0.061 0.000 1.096 63 N CB -0.067 38.319 38.487 -0.169 0.000 1.403 63 N HN 0.064 nan 8.380 nan 0.000 0.522 64 F N -1.035 118.912 119.950 -0.005 0.000 2.664 64 F HA 0.260 4.787 4.527 -0.000 0.000 0.317 64 F C 1.736 177.531 175.800 -0.009 0.000 1.108 64 F CA -0.974 57.026 58.000 -0.000 0.000 0.957 64 F CB 1.219 40.225 39.000 0.010 0.000 1.365 64 F HN 0.055 nan 8.300 nan 0.000 0.475 65 E N 0.493 120.815 120.200 0.204 0.000 2.021 65 E HA -0.189 4.161 4.350 -0.000 0.000 0.200 65 E C -0.106 176.542 176.600 0.081 0.000 1.015 65 E CA 1.691 58.154 56.400 0.105 0.000 0.824 65 E CB 0.155 29.910 29.700 0.092 0.000 0.762 65 E HN 0.529 nan 8.360 nan 0.000 0.454 66 K N -0.576 119.875 120.400 0.085 0.000 2.328 66 K HA 0.258 4.578 4.320 -0.000 0.000 0.246 66 K C 0.773 177.354 176.600 -0.032 0.000 0.955 66 K CA -0.614 55.684 56.287 0.019 0.000 0.817 66 K CB 1.576 34.087 32.500 0.019 0.000 1.208 66 K HN -0.018 nan 8.250 nan 0.000 0.432 67 L N 0.334 121.478 121.223 -0.132 0.000 1.989 67 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 67 L C 0.647 177.376 176.870 -0.236 0.000 1.071 67 L CA 2.299 56.969 54.840 -0.283 0.000 0.749 67 L CB -0.143 41.566 42.059 -0.585 0.000 0.890 67 L HN 1.133 nan 8.230 nan 0.000 0.431 68 G N -1.101 107.630 108.800 -0.116 0.000 2.368 68 G HA2 0.006 3.966 3.960 -0.000 0.000 0.302 68 G HA3 0.006 3.966 3.960 -0.000 0.000 0.302 68 G C -1.636 173.415 174.900 0.252 0.000 1.329 68 G CA -0.550 44.610 45.100 0.099 0.000 0.935 68 G HN 0.064 nan 8.290 nan 0.000 0.590 69 K N -1.186 119.428 120.400 0.356 0.000 2.174 69 K HA 0.597 4.917 4.320 -0.000 0.000 0.275 69 K C -0.705 175.972 176.600 0.128 0.000 1.015 69 K CA -0.479 55.999 56.287 0.318 0.000 0.933 69 K CB 1.241 34.005 32.500 0.440 0.000 1.025 69 K HN 0.855 nan 8.250 nan 0.000 0.463 70 C N 6.724 126.034 119.300 0.015 0.000 2.381 70 C HA 0.529 4.988 4.460 -0.000 0.000 0.328 70 C C -0.681 174.190 174.990 -0.198 0.000 1.190 70 C CA -0.796 58.034 59.018 -0.314 0.000 1.369 70 C CB -0.557 26.913 27.740 -0.450 0.000 2.029 70 C HN 0.846 nan 8.230 nan 0.000 0.448 71 I N 6.696 127.124 120.570 -0.237 0.000 2.359 71 I HA 0.454 4.624 4.170 -0.000 0.000 0.294 71 I C -0.197 175.865 176.117 -0.093 0.000 0.987 71 I CA -0.263 61.036 61.300 -0.002 0.000 1.225 71 I CB 1.327 39.394 38.000 0.112 0.000 1.366 71 I HN 0.531 nan 8.210 nan 0.000 0.466 72 I N 7.473 128.060 120.570 0.028 0.000 2.382 72 I HA 0.385 4.555 4.170 -0.000 0.000 0.286 72 I C -0.366 175.812 176.117 0.101 0.000 1.002 72 I CA -0.447 60.836 61.300 -0.029 0.000 1.135 72 I CB 1.569 39.531 38.000 -0.064 0.000 1.288 72 I HN 0.375 nan 8.210 nan 0.000 0.448 73 I N 6.329 126.936 120.570 0.061 0.000 2.307 73 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 73 I C 0.203 176.347 176.117 0.045 0.000 1.021 73 I CA -0.152 61.200 61.300 0.087 0.000 1.224 73 I CB 0.882 38.922 38.000 0.067 0.000 1.376 73 I HN 0.610 nan 8.210 nan 0.000 0.470 74 N N 6.682 125.404 118.700 0.037 0.000 2.936 74 N HA 0.191 4.931 4.740 -0.000 0.000 0.243 74 N C -0.898 174.592 175.510 -0.033 0.000 1.149 74 N CA -0.569 52.481 53.050 0.000 0.000 0.914 74 N CB 0.424 38.904 38.487 -0.012 0.000 1.179 74 N HN 0.516 nan 8.380 nan 0.000 0.502 75 N N 2.739 121.414 118.700 -0.041 0.000 2.406 75 N HA 0.029 4.769 4.740 -0.000 0.000 0.251 75 N C 0.508 175.920 175.510 -0.163 0.000 1.069 75 N CA 0.051 53.000 53.050 -0.168 0.000 0.947 75 N CB 1.995 40.388 38.487 -0.157 0.000 1.111 75 N HN 0.611 nan 8.380 nan 0.000 0.497 76 K N 1.895 122.165 120.400 -0.216 0.000 2.325 76 K HA 0.171 4.491 4.320 -0.000 0.000 0.203 76 K C -0.333 176.276 176.600 0.014 0.000 1.128 76 K CA 0.204 56.466 56.287 -0.043 0.000 0.931 76 K CB 0.465 32.948 32.500 -0.029 0.000 1.125 76 K HN 0.344 nan 8.250 nan 0.000 0.487 77 N N 0.890 119.486 118.700 -0.173 0.000 2.421 77 N HA 0.227 4.966 4.740 -0.000 0.000 0.285 77 N C -1.165 174.195 175.510 -0.250 0.000 1.027 77 N CA -0.128 52.901 53.050 -0.036 0.000 0.918 77 N CB 1.093 39.562 38.487 -0.031 0.000 1.152 77 N HN -0.058 nan 8.380 nan 0.000 0.485 78 F N -0.142 119.845 119.950 0.062 0.000 2.575 78 F HA 0.285 4.812 4.527 0.000 0.000 0.330 78 F C 0.803 176.643 175.800 0.067 0.000 1.056 78 F CA -0.995 57.056 58.000 0.084 0.000 0.964 78 F CB 0.820 39.895 39.000 0.125 0.000 1.258 78 F HN 0.188 nan 8.300 nan 0.000 0.484 79 D N 0.958 121.499 120.400 0.235 0.000 2.414 79 D HA 0.036 4.676 4.640 -0.000 0.000 0.242 79 D C 1.143 177.531 176.300 0.146 0.000 1.129 79 D CA 0.116 54.205 54.000 0.148 0.000 0.885 79 D CB 1.048 41.920 40.800 0.121 0.000 1.198 79 D HN 0.384 nan 8.370 nan 0.000 0.437 80 K N 1.724 122.183 120.400 0.098 0.000 2.059 80 K HA -0.180 4.139 4.320 -0.000 0.000 0.212 80 K C 1.640 178.283 176.600 0.072 0.000 1.050 80 K CA 1.214 57.546 56.287 0.075 0.000 0.927 80 K CB -0.557 31.974 32.500 0.052 0.000 0.714 80 K HN 0.308 nan 8.250 nan 0.000 0.447 81 V N 0.851 120.810 119.914 0.074 0.000 2.231 81 V HA -0.371 3.749 4.120 -0.000 0.000 0.250 81 V C 2.382 178.526 176.094 0.083 0.000 1.058 81 V CA 2.686 65.028 62.300 0.069 0.000 1.022 81 V CB -1.421 30.442 31.823 0.067 0.000 0.640 81 V HN 0.757 nan 8.190 nan 0.000 0.445 82 T N -1.730 112.901 114.554 0.128 0.000 2.848 82 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 82 T C 1.721 176.473 174.700 0.086 0.000 1.081 82 T CA 1.875 64.075 62.100 0.168 0.000 1.125 82 T CB -0.683 68.364 68.868 0.298 0.000 0.848 82 T HN 1.332 nan 8.240 nan 0.000 0.503 83 G N 0.955 109.782 108.800 0.045 0.000 2.212 83 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.266 83 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.266 83 G C 0.207 175.041 174.900 -0.110 0.000 0.978 83 G CA 0.433 45.523 45.100 -0.018 0.000 0.632 83 G HN 0.547 nan 8.290 nan 0.000 0.537 84 M N 1.246 120.735 119.600 -0.184 0.000 2.248 84 M HA 0.465 4.945 4.480 -0.000 0.000 0.337 84 M C 1.370 177.506 176.300 -0.273 0.000 1.121 84 M CA -0.074 54.933 55.300 -0.489 0.000 1.155 84 M CB -0.091 31.961 32.600 -0.914 0.000 1.514 84 M HN 0.299 nan 8.290 nan 0.000 0.452 85 G N 1.184 109.794 108.800 -0.318 0.000 2.580 85 G HA2 0.462 4.422 3.960 -0.000 0.000 0.278 85 G HA3 0.462 4.422 3.960 -0.000 0.000 0.278 85 G C -0.710 174.322 174.900 0.220 0.000 1.212 85 G CA -0.654 44.434 45.100 -0.020 0.000 0.939 85 G HN 0.534 nan 8.290 nan 0.000 0.513 86 V N 0.953 120.971 119.914 0.172 0.000 2.455 86 V HA 0.153 4.273 4.120 -0.000 0.000 0.273 86 V C 0.800 176.977 176.094 0.139 0.000 1.045 86 V CA -0.180 62.236 62.300 0.194 0.000 0.976 86 V CB 0.932 32.827 31.823 0.119 0.000 0.993 86 V HN 0.640 nan 8.190 nan 0.000 0.475 87 R N 4.339 124.912 120.500 0.121 0.000 4.164 87 R HA 0.160 4.500 4.340 -0.000 0.000 0.195 87 R C -0.042 176.276 176.300 0.029 0.000 1.712 87 R CA -0.371 55.748 56.100 0.032 0.000 1.457 87 R CB -0.495 29.769 30.300 -0.061 0.000 1.387 87 R HN 0.614 nan 8.270 nan 0.000 0.785 88 N N 1.002 119.723 118.700 0.035 0.000 2.357 88 N HA -0.039 4.701 4.740 -0.000 0.000 0.257 88 N C 1.293 176.811 175.510 0.013 0.000 1.250 88 N CA 1.321 54.385 53.050 0.022 0.000 0.862 88 N CB 1.141 39.641 38.487 0.021 0.000 1.066 88 N HN 0.746 nan 8.380 nan 0.000 0.468 89 G N 0.944 109.749 108.800 0.008 0.000 2.176 89 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.232 89 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.232 89 G C 0.949 175.850 174.900 0.002 0.000 0.986 89 G CA 0.516 45.619 45.100 0.005 0.000 0.643 89 G HN 0.592 nan 8.290 nan 0.000 0.522 90 T N -0.160 114.393 114.554 -0.001 0.000 3.023 90 T HA 0.061 4.410 4.350 -0.000 0.000 0.266 90 T C 1.913 176.607 174.700 -0.011 0.000 1.093 90 T CA 1.810 63.907 62.100 -0.006 0.000 1.129 90 T CB -0.226 68.637 68.868 -0.008 0.000 0.899 90 T HN 0.327 nan 8.240 nan 0.000 0.491 91 D N 0.911 121.303 120.400 -0.013 0.000 2.183 91 D HA -0.025 4.615 4.640 -0.000 0.000 0.203 91 D C 2.214 178.505 176.300 -0.016 0.000 0.969 91 D CA 0.722 54.709 54.000 -0.021 0.000 0.842 91 D CB 0.054 40.839 40.800 -0.026 0.000 0.957 91 D HN 0.340 nan 8.370 nan 0.000 0.484 92 K N 0.894 121.290 120.400 -0.007 0.000 2.057 92 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 92 K C 1.495 178.097 176.600 0.004 0.000 1.050 92 K CA 0.766 57.053 56.287 -0.001 0.000 0.935 92 K CB -0.194 32.307 32.500 0.002 0.000 0.715 92 K HN 0.181 nan 8.250 nan 0.000 0.439 93 D N 0.774 121.175 120.400 0.001 0.000 2.117 93 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 93 D C 1.816 178.114 176.300 -0.003 0.000 0.982 93 D CA 1.121 55.122 54.000 0.001 0.000 0.828 93 D CB -0.020 40.779 40.800 -0.002 0.000 0.967 93 D HN 0.132 nan 8.370 nan 0.000 0.464 94 A N 0.920 123.736 122.820 -0.008 0.000 1.930 94 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 94 A C 2.103 179.708 177.584 0.036 0.000 1.175 94 A CA 1.588 53.622 52.037 -0.005 0.000 0.627 94 A CB -0.463 18.524 19.000 -0.021 0.000 0.815 94 A HN 0.247 nan 8.150 nan 0.000 0.443 95 E N -0.152 120.061 120.200 0.022 0.000 2.072 95 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 95 E C 2.082 178.742 176.600 0.100 0.000 0.982 95 E CA 0.914 57.341 56.400 0.045 0.000 0.803 95 E CB -0.225 29.478 29.700 0.005 0.000 0.755 95 E HN 0.522 nan 8.360 nan 0.000 0.453 96 A N 0.988 123.846 122.820 0.063 0.000 1.873 96 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 96 A C 2.183 179.815 177.584 0.080 0.000 1.186 96 A CA 0.952 53.027 52.037 0.063 0.000 0.616 96 A CB -0.642 18.380 19.000 0.038 0.000 0.823 96 A HN 0.294 nan 8.150 nan 0.000 0.442 97 L N -2.005 119.252 121.223 0.058 0.000 2.042 97 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 97 L C 2.471 179.380 176.870 0.064 0.000 1.076 97 L CA 1.683 56.544 54.840 0.034 0.000 0.749 97 L CB -0.572 41.410 42.059 -0.129 0.000 0.893 97 L HN 0.503 nan 8.230 nan 0.000 0.432 98 F N 1.103 121.027 119.950 -0.044 0.000 2.046 98 F HA -0.293 4.234 4.527 -0.000 0.000 0.297 98 F C 2.724 178.540 175.800 0.025 0.000 1.123 98 F CA 2.051 60.033 58.000 -0.029 0.000 1.199 98 F CB -0.203 38.770 39.000 -0.045 0.000 0.972 98 F HN -0.110 nan 8.300 nan 0.000 0.474 99 K N -0.424 120.088 120.400 0.187 0.000 2.103 99 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 99 K C 2.397 178.998 176.600 0.003 0.000 1.048 99 K CA 1.664 58.009 56.287 0.098 0.000 0.930 99 K CB -0.798 31.778 32.500 0.127 0.000 0.716 99 K HN 0.508 nan 8.250 nan 0.000 0.444 100 C N 0.177 119.496 119.300 0.032 0.000 2.508 100 C HA -0.022 4.438 4.460 -0.000 0.000 0.280 100 C C 2.344 177.305 174.990 -0.047 0.000 1.262 100 C CA 0.431 59.449 59.018 -0.000 0.000 1.706 100 C CB -1.150 26.610 27.740 0.034 0.000 2.078 100 C HN 0.563 nan 8.230 nan 0.000 0.480 101 F N 1.243 121.078 119.950 -0.192 0.000 2.293 101 F HA 0.047 4.574 4.527 -0.000 0.000 0.300 101 F C 2.456 178.238 175.800 -0.031 0.000 1.086 101 F CA 1.522 59.429 58.000 -0.154 0.000 1.375 101 F CB -0.594 38.146 39.000 -0.433 0.000 1.045 101 F HN 0.198 nan 8.300 nan 0.000 0.516 102 R N 0.777 121.241 120.500 -0.060 0.000 2.075 102 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 102 R C 2.361 178.622 176.300 -0.064 0.000 1.126 102 R CA 1.858 57.865 56.100 -0.156 0.000 0.963 102 R CB -0.982 29.057 30.300 -0.435 0.000 0.858 102 R HN 0.219 nan 8.270 nan 0.000 0.435 103 S N -0.197 115.468 115.700 -0.058 0.000 2.423 103 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 103 S C 1.985 176.553 174.600 -0.053 0.000 1.014 103 S CA 1.004 59.175 58.200 -0.048 0.000 0.965 103 S CB -0.353 62.821 63.200 -0.044 0.000 0.785 103 S HN 0.409 nan 8.310 nan 0.000 0.495 104 L N 0.618 121.813 121.223 -0.048 0.000 2.201 104 L HA 0.161 4.501 4.340 -0.000 0.000 0.212 104 L C 2.162 178.954 176.870 -0.129 0.000 1.105 104 L CA 0.993 55.789 54.840 -0.073 0.000 0.775 104 L CB -0.528 41.514 42.059 -0.029 0.000 0.913 104 L HN 0.702 nan 8.230 nan 0.000 0.440 105 G N -1.977 106.769 108.800 -0.090 0.000 2.227 105 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.168 105 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.168 105 G C 0.082 174.876 174.900 -0.178 0.000 1.006 105 G CA -0.720 44.285 45.100 -0.158 0.000 0.684 105 G HN 0.060 nan 8.290 nan 0.000 0.489 106 F N 1.823 121.733 119.950 -0.066 0.000 2.406 106 F HA 0.452 4.979 4.527 -0.000 0.000 0.327 106 F C 0.512 176.270 175.800 -0.071 0.000 1.153 106 F CA -0.201 57.769 58.000 -0.050 0.000 1.218 106 F CB 0.637 39.621 39.000 -0.027 0.000 1.215 106 F HN -0.103 nan 8.300 nan 0.000 0.570 107 D N 1.955 122.460 120.400 0.175 0.000 2.485 107 D HA 0.228 4.868 4.640 -0.000 0.000 0.221 107 D C -0.593 175.755 176.300 0.081 0.000 1.112 107 D CA 0.022 54.077 54.000 0.092 0.000 0.911 107 D CB 1.012 41.871 40.800 0.098 0.000 1.019 107 D HN 0.036 nan 8.370 nan 0.000 0.516 108 V N 3.187 123.095 119.914 -0.009 0.000 2.498 108 V HA 0.359 4.479 4.120 -0.000 0.000 0.279 108 V C 0.690 176.860 176.094 0.126 0.000 1.048 108 V CA -0.409 61.867 62.300 -0.041 0.000 0.967 108 V CB 1.202 32.821 31.823 -0.340 0.000 0.988 108 V HN 0.312 nan 8.190 nan 0.000 0.473 109 I N 4.583 125.216 120.570 0.106 0.000 2.533 109 I HA 0.483 4.652 4.170 -0.000 0.000 0.290 109 I C -0.806 175.271 176.117 -0.067 0.000 1.056 109 I CA -0.840 60.469 61.300 0.016 0.000 1.057 109 I CB 2.332 40.310 38.000 -0.036 0.000 1.240 109 I HN 0.285 nan 8.210 nan 0.000 0.423 110 V N 6.048 125.841 119.914 -0.203 0.000 2.398 110 V HA 0.410 4.530 4.120 -0.000 0.000 0.286 110 V C -1.076 174.808 176.094 -0.350 0.000 1.026 110 V CA -0.681 61.527 62.300 -0.153 0.000 0.868 110 V CB 1.146 32.910 31.823 -0.099 0.000 0.982 110 V HN 0.417 nan 8.190 nan 0.000 0.443 111 Y N 2.702 122.994 120.300 -0.013 0.000 2.364 111 Y HA 0.544 5.094 4.550 -0.000 0.000 0.340 111 Y C 0.274 176.154 175.900 -0.034 0.000 0.975 111 Y CA -0.835 57.255 58.100 -0.017 0.000 1.089 111 Y CB 1.542 40.002 38.460 -0.001 0.000 1.192 111 Y HN 0.644 nan 8.280 nan 0.000 0.454 112 N N 1.540 120.285 118.700 0.075 0.000 2.459 112 N HA 0.270 5.010 4.740 -0.000 0.000 0.288 112 N C -1.371 174.130 175.510 -0.016 0.000 1.186 112 N CA -0.873 52.182 53.050 0.008 0.000 0.917 112 N CB 0.609 39.077 38.487 -0.032 0.000 1.219 112 N HN 0.485 nan 8.380 nan 0.000 0.525 113 D N 0.001 120.352 120.400 -0.081 0.000 2.859 113 D HA -0.182 4.457 4.640 -0.000 0.000 0.215 113 D C -0.699 175.546 176.300 -0.091 0.000 1.253 113 D CA 0.573 54.485 54.000 -0.147 0.000 0.673 113 D CB -1.035 39.680 40.800 -0.143 0.000 0.941 113 D HN 0.357 nan 8.370 nan 0.000 0.394 114 C N 1.459 120.724 119.300 -0.059 0.000 2.514 114 C HA 0.405 4.864 4.460 -0.000 0.000 0.392 114 C C 1.510 176.486 174.990 -0.024 0.000 1.294 114 C CA -0.753 58.252 59.018 -0.021 0.000 1.957 114 C CB 0.651 28.392 27.740 0.002 0.000 2.541 114 C HN 0.563 nan 8.230 nan 0.000 0.569 115 S N 1.935 117.630 115.700 -0.010 0.000 2.624 115 S HA 0.095 4.565 4.470 -0.000 0.000 0.263 115 S C 1.042 175.654 174.600 0.020 0.000 1.287 115 S CA -0.441 57.763 58.200 0.008 0.000 0.990 115 S CB 0.263 63.468 63.200 0.009 0.000 0.950 115 S HN 0.812 nan 8.310 nan 0.000 0.561 116 C N 0.769 120.087 119.300 0.031 0.000 2.425 116 C HA 0.032 4.492 4.460 -0.000 0.000 0.277 116 C C 3.155 178.160 174.990 0.024 0.000 1.280 116 C CA 1.002 60.039 59.018 0.032 0.000 1.744 116 C CB -2.136 25.619 27.740 0.024 0.000 1.989 116 C HN 0.972 nan 8.230 nan 0.000 0.491 117 A N 0.909 123.739 122.820 0.016 0.000 1.930 117 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 117 A C 2.130 179.713 177.584 -0.001 0.000 1.175 117 A CA 1.601 53.644 52.037 0.010 0.000 0.627 117 A CB -0.380 18.623 19.000 0.006 0.000 0.815 117 A HN 0.717 nan 8.150 nan 0.000 0.443 118 K N -0.579 119.817 120.400 -0.007 0.000 2.002 118 K HA -0.071 4.248 4.320 -0.000 0.000 0.209 118 K C 2.113 178.685 176.600 -0.046 0.000 1.048 118 K CA 1.643 57.913 56.287 -0.029 0.000 0.930 118 K CB -0.384 32.101 32.500 -0.025 0.000 0.714 118 K HN 0.454 nan 8.250 nan 0.000 0.438 119 M N 1.042 120.633 119.600 -0.016 0.000 2.082 119 M HA -0.246 4.234 4.480 -0.000 0.000 0.258 119 M C 2.370 178.689 176.300 0.032 0.000 1.069 119 M CA 1.589 56.892 55.300 0.004 0.000 1.102 119 M CB -0.401 32.227 32.600 0.047 0.000 1.336 119 M HN 0.157 nan 8.290 nan 0.000 0.404 120 Q N 0.302 120.131 119.800 0.049 0.000 2.020 120 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 120 Q C 1.688 177.669 176.000 -0.032 0.000 0.982 120 Q CA 1.931 57.791 55.803 0.096 0.000 0.838 120 Q CB -0.697 28.104 28.738 0.105 0.000 0.899 120 Q HN 0.528 nan 8.270 nan 0.000 0.423 121 D N 0.092 120.456 120.400 -0.059 0.000 2.092 121 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 121 D C 1.904 178.118 176.300 -0.144 0.000 0.994 121 D CA 0.626 54.559 54.000 -0.111 0.000 0.828 121 D CB -0.168 40.590 40.800 -0.071 0.000 0.963 121 D HN 0.038 nan 8.370 nan 0.000 0.450 122 L N 0.267 121.409 121.223 -0.136 0.000 2.034 122 L HA -0.182 4.157 4.340 -0.000 0.000 0.217 122 L C 2.300 179.106 176.870 -0.107 0.000 1.077 122 L CA 1.648 56.373 54.840 -0.192 0.000 0.769 122 L CB -0.866 41.003 42.059 -0.317 0.000 0.890 122 L HN 0.271 nan 8.230 nan 0.000 0.435 123 L N -1.570 119.624 121.223 -0.048 0.000 2.209 123 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 123 L C 2.518 179.218 176.870 -0.283 0.000 1.094 123 L CA 0.755 55.630 54.840 0.058 0.000 0.790 123 L CB -0.400 41.849 42.059 0.317 0.000 0.932 123 L HN 0.263 nan 8.230 nan 0.000 0.447 124 K N 0.648 120.689 120.400 -0.599 0.000 2.001 124 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 124 K C 2.090 178.444 176.600 -0.411 0.000 1.048 124 K CA 1.335 57.099 56.287 -0.872 0.000 0.932 124 K CB 0.120 32.172 32.500 -0.747 0.000 0.715 124 K HN 0.165 nan 8.250 nan 0.000 0.437 125 K N 0.099 120.351 120.400 -0.247 0.000 2.097 125 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 125 K C 2.142 178.684 176.600 -0.095 0.000 1.049 125 K CA 1.095 57.298 56.287 -0.140 0.000 0.933 125 K CB -0.137 32.311 32.500 -0.086 0.000 0.717 125 K HN 0.184 nan 8.250 nan 0.000 0.442 126 A N 1.665 124.450 122.820 -0.059 0.000 1.917 126 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 126 A C 2.163 179.765 177.584 0.031 0.000 1.182 126 A CA 2.326 54.404 52.037 0.068 0.000 0.633 126 A CB -0.659 18.471 19.000 0.217 0.000 0.819 126 A HN 0.421 nan 8.150 nan 0.000 0.448 127 S N -0.446 115.090 115.700 -0.273 0.000 2.522 127 S HA -0.042 4.428 4.470 -0.000 0.000 0.227 127 S C 1.301 175.795 174.600 -0.176 0.000 0.986 127 S CA 1.008 58.932 58.200 -0.459 0.000 0.929 127 S CB -0.261 62.313 63.200 -1.043 0.000 0.769 127 S HN 0.704 nan 8.310 nan 0.000 0.529 128 E N 1.034 121.158 120.200 -0.128 0.000 2.385 128 E HA 0.120 4.470 4.350 -0.000 0.000 0.194 128 E C 0.597 177.173 176.600 -0.041 0.000 1.013 128 E CA 0.027 56.380 56.400 -0.079 0.000 0.866 128 E CB 0.133 29.780 29.700 -0.089 0.000 0.832 128 E HN 0.685 nan 8.360 nan 0.000 0.500 129 E N 1.205 121.383 120.200 -0.037 0.000 2.569 129 E HA -0.004 4.346 4.350 -0.000 0.000 0.258 129 E C -0.282 176.228 176.600 -0.150 0.000 1.390 129 E CA 0.102 56.432 56.400 -0.116 0.000 1.049 129 E CB 0.377 29.958 29.700 -0.199 0.000 1.009 129 E HN -0.121 nan 8.360 nan 0.000 0.580 130 D N -0.178 120.088 120.400 -0.224 0.000 2.460 130 D HA 0.096 4.736 4.640 -0.000 0.000 0.232 130 D C -0.617 175.556 176.300 -0.211 0.000 1.079 130 D CA -0.266 53.656 54.000 -0.131 0.000 0.864 130 D CB 0.299 41.068 40.800 -0.052 0.000 1.048 130 D HN 0.399 nan 8.370 nan 0.000 0.523 131 H N 2.787 121.877 119.070 0.032 0.000 2.568 131 H HA 0.106 4.662 4.556 -0.000 0.000 0.302 131 H C 0.947 176.288 175.328 0.023 0.000 1.065 131 H CA 0.045 56.110 56.048 0.029 0.000 1.140 131 H CB 0.243 30.021 29.762 0.025 0.000 1.474 131 H HN 0.358 nan 8.280 nan 0.000 0.545 132 T N 0.830 115.458 114.554 0.123 0.000 2.759 132 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 132 T C 1.657 176.491 174.700 0.223 0.000 1.042 132 T CA 1.038 63.228 62.100 0.150 0.000 1.140 132 T CB 0.065 69.001 68.868 0.113 0.000 0.864 132 T HN 0.499 nan 8.240 nan 0.000 0.455 133 N N 1.019 119.827 118.700 0.180 0.000 2.268 133 N HA 0.329 5.069 4.740 -0.000 0.000 0.204 133 N C 0.006 175.633 175.510 0.196 0.000 1.124 133 N CA -0.068 53.137 53.050 0.259 0.000 0.838 133 N CB 0.419 38.998 38.487 0.153 0.000 0.994 133 N HN 0.340 nan 8.380 nan 0.000 0.489 134 A N -0.082 122.753 122.820 0.026 0.000 2.303 134 A HA 0.729 5.048 4.320 -0.000 0.000 0.317 134 A C 1.002 178.227 177.584 -0.598 0.000 1.149 134 A CA -0.319 51.654 52.037 -0.106 0.000 0.822 134 A CB 1.045 20.097 19.000 0.087 0.000 1.131 134 A HN 0.157 nan 8.150 nan 0.000 0.493 135 A N 0.450 122.947 122.820 -0.537 0.000 1.911 135 A HA 0.356 4.676 4.320 -0.000 0.000 0.212 135 A C 1.212 178.549 177.584 -0.412 0.000 1.189 135 A CA 1.622 53.214 52.037 -0.741 0.000 0.639 135 A CB -0.939 17.886 19.000 -0.293 0.000 0.839 135 A HN 1.926 nan 8.150 nan 0.000 0.449 136 C N -5.139 114.040 119.300 -0.202 0.000 3.214 136 C HA 0.875 5.334 4.460 -0.000 0.000 0.378 136 C C -1.087 173.965 174.990 0.102 0.000 2.231 136 C CA -1.187 57.779 59.018 -0.087 0.000 1.192 136 C CB 0.757 28.452 27.740 -0.075 0.000 2.621 136 C HN 0.758 nan 8.230 nan 0.000 0.433 137 F N 0.690 120.608 119.950 -0.053 0.000 2.615 137 F HA 0.742 5.268 4.527 -0.000 0.000 0.312 137 F C -0.649 175.069 175.800 -0.137 0.000 1.119 137 F CA 0.236 58.191 58.000 -0.076 0.000 0.979 137 F CB 1.459 40.289 39.000 -0.283 0.000 1.266 137 F HN 1.303 nan 8.300 nan 0.000 0.444 138 A N 3.743 125.841 122.820 -1.203 0.000 2.449 138 A HA 0.786 5.106 4.320 -0.000 0.000 0.302 138 A C -1.778 175.002 177.584 -1.341 0.000 1.048 138 A CA -0.644 50.782 52.037 -1.018 0.000 0.708 138 A CB 1.391 20.012 19.000 -0.631 0.000 1.274 138 A HN 1.180 nan 8.150 nan 0.000 0.410 139 C N 2.871 121.556 119.300 -1.024 0.000 2.535 139 C HA 0.798 5.258 4.460 -0.000 0.000 0.319 139 C C -1.135 173.622 174.990 -0.388 0.000 1.171 139 C CA -0.537 58.051 59.018 -0.717 0.000 1.394 139 C CB -0.354 26.952 27.740 -0.724 0.000 1.990 139 C HN 0.709 nan 8.230 nan 0.000 0.466 140 I N 6.183 126.573 120.570 -0.299 0.000 2.433 140 I HA 0.472 4.642 4.170 -0.000 0.000 0.292 140 I C -0.679 175.399 176.117 -0.064 0.000 1.001 140 I CA -0.446 60.740 61.300 -0.190 0.000 1.119 140 I CB 1.548 39.299 38.000 -0.415 0.000 1.289 140 I HN 0.455 nan 8.210 nan 0.000 0.438 141 L N 7.269 128.509 121.223 0.028 0.000 2.325 141 L HA 0.588 4.928 4.340 -0.000 0.000 0.281 141 L C -0.903 176.002 176.870 0.057 0.000 1.004 141 L CA -0.586 54.294 54.840 0.065 0.000 0.823 141 L CB 1.582 43.715 42.059 0.122 0.000 1.236 141 L HN 0.402 nan 8.230 nan 0.000 0.415 142 L N 3.056 124.307 121.223 0.047 0.000 2.343 142 L HA 0.742 5.082 4.340 -0.000 0.000 0.278 142 L C -0.151 176.760 176.870 0.068 0.000 0.996 142 L CA -0.123 54.742 54.840 0.041 0.000 0.831 142 L CB 1.795 43.860 42.059 0.011 0.000 1.232 142 L HN 0.668 nan 8.230 nan 0.000 0.413 143 S N 0.102 115.851 115.700 0.082 0.000 2.663 143 S HA 0.365 4.835 4.470 -0.000 0.000 0.264 143 S C -1.307 173.339 174.600 0.077 0.000 1.112 143 S CA -0.777 57.509 58.200 0.143 0.000 0.823 143 S CB 0.996 64.349 63.200 0.255 0.000 1.111 143 S HN 0.595 nan 8.310 nan 0.000 0.476 144 H N 0.225 119.359 119.070 0.107 0.000 2.607 144 H HA 0.591 5.147 4.556 -0.000 0.000 0.367 144 H C 0.694 176.070 175.328 0.081 0.000 1.181 144 H CA 0.862 56.821 56.048 -0.149 0.000 1.402 144 H CB 0.903 30.234 29.762 -0.718 0.000 1.474 144 H HN 0.844 nan 8.280 nan 0.000 0.596 145 G N -0.036 108.895 108.800 0.218 0.000 2.721 145 G HA2 0.509 4.469 3.960 -0.000 0.000 0.296 145 G HA3 0.509 4.469 3.960 -0.000 0.000 0.296 145 G C -1.277 173.759 174.900 0.227 0.000 1.383 145 G CA -0.614 44.654 45.100 0.281 0.000 0.788 145 G HN 0.521 nan 8.290 nan 0.000 0.500 146 E N -0.887 119.418 120.200 0.176 0.000 2.388 146 E HA 0.264 4.614 4.350 -0.000 0.000 0.280 146 E C -1.337 175.304 176.600 0.068 0.000 1.019 146 E CA -0.924 55.545 56.400 0.116 0.000 0.806 146 E CB 2.598 32.379 29.700 0.135 0.000 1.246 146 E HN 0.528 nan 8.360 nan 0.000 0.443 147 E N 2.662 122.889 120.200 0.044 0.000 3.434 147 E HA -0.212 4.138 4.350 -0.000 0.000 0.248 147 E C -0.438 176.172 176.600 0.018 0.000 0.895 147 E CA 0.995 57.410 56.400 0.026 0.000 0.953 147 E CB -0.406 29.304 29.700 0.016 0.000 0.893 147 E HN 0.564 nan 8.360 nan 0.000 0.570 148 N N 1.309 120.018 118.700 0.014 0.000 2.741 148 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 148 N C -1.125 174.387 175.510 0.004 0.000 1.112 148 N CA 1.025 54.076 53.050 0.002 0.000 0.750 148 N CB -1.373 37.108 38.487 -0.010 0.000 1.119 148 N HN 0.207 nan 8.380 nan 0.000 0.561 149 V N 0.535 120.464 119.914 0.025 0.000 2.932 149 V HA 0.635 4.755 4.120 -0.000 0.000 0.307 149 V C -0.643 175.498 176.094 0.079 0.000 1.147 149 V CA -1.016 61.299 62.300 0.024 0.000 0.951 149 V CB 2.297 34.114 31.823 -0.010 0.000 1.031 149 V HN 0.190 nan 8.190 nan 0.000 0.426 150 I N 2.092 122.711 120.570 0.081 0.000 2.646 150 I HA 0.622 4.792 4.170 -0.000 0.000 0.299 150 I C -1.029 175.199 176.117 0.185 0.000 1.036 150 I CA -0.977 60.425 61.300 0.170 0.000 1.074 150 I CB 1.250 39.342 38.000 0.154 0.000 1.258 150 I HN 0.407 nan 8.210 nan 0.000 0.430 151 Y N 2.739 123.143 120.300 0.174 0.000 2.304 151 Y HA 0.668 5.218 4.550 -0.000 0.000 0.328 151 Y C 1.077 177.153 175.900 0.293 0.000 1.123 151 Y CA 0.406 58.656 58.100 0.250 0.000 1.218 151 Y CB 1.518 40.178 38.460 0.333 0.000 1.207 151 Y HN 0.887 nan 8.280 nan 0.000 0.495 152 G N 2.249 111.249 108.800 0.334 0.000 2.531 152 G HA2 0.211 4.171 3.960 -0.000 0.000 0.281 152 G HA3 0.211 4.171 3.960 -0.000 0.000 0.281 152 G C 0.451 175.494 174.900 0.238 0.000 1.382 152 G CA -0.590 44.630 45.100 0.200 0.000 1.045 152 G HN 0.731 nan 8.290 nan 0.000 0.533 153 K N -1.336 119.083 120.400 0.033 0.000 2.243 153 K HA 0.018 4.338 4.320 -0.000 0.000 0.201 153 K C 1.199 177.903 176.600 0.173 0.000 1.051 153 K CA 1.716 57.968 56.287 -0.059 0.000 0.970 153 K CB 0.094 32.491 32.500 -0.172 0.000 0.755 153 K HN 0.393 nan 8.250 nan 0.000 0.465 154 D N 0.191 120.674 120.400 0.139 0.000 2.355 154 D HA 0.130 4.770 4.640 -0.000 0.000 0.206 154 D C 0.855 177.238 176.300 0.138 0.000 1.010 154 D CA 0.496 54.574 54.000 0.131 0.000 0.875 154 D CB 0.573 41.415 40.800 0.070 0.000 0.966 154 D HN 0.311 nan 8.370 nan 0.000 0.512 155 G N -0.817 108.062 108.800 0.133 0.000 2.570 155 G HA2 0.450 4.409 3.960 -0.000 0.000 0.310 155 G HA3 0.450 4.409 3.960 -0.000 0.000 0.310 155 G C -1.803 173.020 174.900 -0.127 0.000 1.266 155 G CA -0.394 44.719 45.100 0.022 0.000 0.825 155 G HN 0.030 nan 8.290 nan 0.000 0.483 156 V N -0.025 119.726 119.914 -0.271 0.000 2.732 156 V HA 0.832 4.952 4.120 -0.000 0.000 0.310 156 V C -0.218 175.787 176.094 -0.147 0.000 1.053 156 V CA -0.239 61.841 62.300 -0.368 0.000 0.957 156 V CB 2.037 33.555 31.823 -0.507 0.000 1.018 156 V HN 0.873 nan 8.190 nan 0.000 0.452 157 T N 5.368 119.867 114.554 -0.092 0.000 2.971 157 T HA 0.411 4.761 4.350 -0.000 0.000 0.304 157 T C -2.952 171.733 174.700 -0.024 0.000 1.038 157 T CA -0.915 61.164 62.100 -0.035 0.000 1.007 157 T CB 2.148 71.021 68.868 0.008 0.000 1.055 157 T HN 0.496 nan 8.240 nan 0.000 0.451 158 P HA 0.289 nan 4.420 nan 0.000 0.271 158 P C 0.717 178.005 177.300 -0.021 0.000 1.216 158 P CA -0.294 62.790 63.100 -0.027 0.000 0.771 158 P CB 0.942 32.620 31.700 -0.037 0.000 0.864 159 I N 1.999 122.558 120.570 -0.019 0.000 2.361 159 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 159 I C 2.387 178.456 176.117 -0.080 0.000 1.133 159 I CA 1.517 62.800 61.300 -0.028 0.000 1.413 159 I CB -0.449 37.535 38.000 -0.027 0.000 1.073 159 I HN 0.458 nan 8.210 nan 0.000 0.424 160 K N 0.536 120.885 120.400 -0.084 0.000 2.283 160 K HA -0.163 4.156 4.320 -0.000 0.000 0.202 160 K C 1.291 177.818 176.600 -0.123 0.000 1.048 160 K CA 1.034 57.255 56.287 -0.111 0.000 0.948 160 K CB 0.069 32.517 32.500 -0.088 0.000 0.742 160 K HN 0.287 nan 8.250 nan 0.000 0.458 161 D N 0.498 120.837 120.400 -0.101 0.000 2.249 161 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 161 D C 1.817 178.013 176.300 -0.173 0.000 0.962 161 D CA 0.637 54.554 54.000 -0.139 0.000 0.860 161 D CB 0.166 40.916 40.800 -0.083 0.000 0.955 161 D HN 0.187 nan 8.370 nan 0.000 0.505 162 L N 0.792 121.992 121.223 -0.038 0.000 2.044 162 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 162 L C 2.638 179.609 176.870 0.169 0.000 1.075 162 L CA 1.565 56.483 54.840 0.130 0.000 0.747 162 L CB -0.818 41.344 42.059 0.171 0.000 0.903 162 L HN 0.094 nan 8.230 nan 0.000 0.435 163 T N -2.602 111.912 114.554 -0.067 0.000 2.995 163 T HA -0.023 4.327 4.350 -0.000 0.000 0.269 163 T C 1.875 176.585 174.700 0.018 0.000 1.091 163 T CA 0.733 62.727 62.100 -0.177 0.000 1.128 163 T CB -0.236 68.258 68.868 -0.622 0.000 0.891 163 T HN 0.276 nan 8.240 nan 0.000 0.492 164 A N 1.637 124.383 122.820 -0.124 0.000 2.070 164 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 164 A C 2.131 179.624 177.584 -0.151 0.000 1.159 164 A CA 1.235 53.178 52.037 -0.157 0.000 0.656 164 A CB -0.986 17.871 19.000 -0.238 0.000 0.800 164 A HN 0.688 nan 8.150 nan 0.000 0.453 165 H N -1.865 117.172 119.070 -0.055 0.000 2.518 165 H HA -0.062 4.493 4.556 -0.000 0.000 0.289 165 H C 0.628 175.657 175.328 -0.498 0.000 1.051 165 H CA 1.086 56.957 56.048 -0.295 0.000 1.280 165 H CB -0.172 29.323 29.762 -0.445 0.000 1.380 165 H HN 0.666 nan 8.280 nan 0.000 0.566 166 F N -0.076 119.905 119.950 0.050 0.000 2.653 166 F HA 0.200 4.727 4.527 -0.000 0.000 0.304 166 F C 1.297 177.092 175.800 -0.010 0.000 1.092 166 F CA -0.340 57.657 58.000 -0.004 0.000 1.279 166 F CB 0.469 39.477 39.000 0.014 0.000 1.044 166 F HN -0.217 nan 8.300 nan 0.000 0.564 167 R N 1.092 121.650 120.500 0.097 0.000 2.288 167 R HA 0.370 4.710 4.340 -0.000 0.000 0.330 167 R C 1.294 177.612 176.300 0.030 0.000 1.069 167 R CA 0.731 56.864 56.100 0.054 0.000 0.941 167 R CB -0.191 30.116 30.300 0.012 0.000 0.998 167 R HN 0.427 nan 8.270 nan 0.000 0.452 168 G N 3.533 112.359 108.800 0.042 0.000 2.699 168 G HA2 -0.518 3.442 3.960 -0.000 0.000 0.347 168 G HA3 -0.518 3.442 3.960 -0.000 0.000 0.347 168 G C 0.995 175.906 174.900 0.020 0.000 1.225 168 G CA 0.849 45.968 45.100 0.032 0.000 0.973 168 G HN 0.809 nan 8.290 nan 0.000 0.551 169 A N -0.256 122.570 122.820 0.011 0.000 2.042 169 A HA -0.102 4.218 4.320 -0.000 0.000 0.222 169 A C 2.316 179.895 177.584 -0.007 0.000 1.167 169 A CA 2.292 54.331 52.037 0.004 0.000 0.649 169 A CB -0.391 18.609 19.000 0.001 0.000 0.809 169 A HN 0.625 nan 8.150 nan 0.000 0.457 170 R N -2.358 118.131 120.500 -0.018 0.000 2.323 170 R HA 0.116 4.456 4.340 -0.000 0.000 0.198 170 R C -0.093 176.162 176.300 -0.074 0.000 0.988 170 R CA 0.577 56.651 56.100 -0.044 0.000 1.041 170 R CB -0.395 29.873 30.300 -0.053 0.000 0.926 170 R HN 0.431 nan 8.270 nan 0.000 0.476 171 C N 0.536 119.814 119.300 -0.037 0.000 2.542 171 C HA 0.128 4.587 4.460 -0.000 0.000 0.304 171 C C 1.013 176.016 174.990 0.021 0.000 0.794 171 C CA -0.845 58.155 59.018 -0.030 0.000 0.890 171 C CB -0.456 27.234 27.740 -0.083 0.000 1.554 171 C HN 0.410 nan 8.230 nan 0.000 0.707 172 K N 0.186 120.603 120.400 0.027 0.000 2.286 172 K HA -0.126 4.194 4.320 -0.000 0.000 0.203 172 K C 1.662 178.298 176.600 0.060 0.000 1.045 172 K CA 2.046 58.358 56.287 0.042 0.000 0.935 172 K CB -0.049 32.474 32.500 0.037 0.000 0.737 172 K HN 0.776 nan 8.250 nan 0.000 0.460 173 T N 1.350 115.951 114.554 0.077 0.000 2.915 173 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 173 T C 1.664 176.416 174.700 0.086 0.000 1.071 173 T CA 0.863 63.030 62.100 0.111 0.000 1.132 173 T CB 0.000 68.982 68.868 0.190 0.000 0.878 173 T HN 0.166 nan 8.240 nan 0.000 0.479 174 L N 0.129 121.375 121.223 0.039 0.000 2.640 174 L HA 0.342 4.681 4.340 -0.000 0.000 0.230 174 L C 0.296 177.177 176.870 0.017 0.000 1.123 174 L CA -0.220 54.612 54.840 -0.013 0.000 0.900 174 L CB -0.120 41.894 42.059 -0.076 0.000 1.146 174 L HN 0.191 nan 8.230 nan 0.000 0.484 175 L N 1.101 122.352 121.223 0.047 0.000 2.559 175 L HA -0.104 4.236 4.340 -0.000 0.000 0.282 175 L C 0.895 177.811 176.870 0.077 0.000 1.232 175 L CA 0.586 55.464 54.840 0.063 0.000 0.885 175 L CB -0.008 42.090 42.059 0.065 0.000 1.131 175 L HN 0.342 nan 8.230 nan 0.000 0.498 176 E N 0.043 120.303 120.200 0.099 0.000 3.496 176 E HA -0.218 4.132 4.350 -0.000 0.000 0.300 176 E C -0.455 176.236 176.600 0.151 0.000 0.877 176 E CA 0.879 57.373 56.400 0.157 0.000 1.050 176 E CB -0.905 28.890 29.700 0.159 0.000 1.532 176 E HN 0.603 nan 8.360 nan 0.000 0.447 177 K N 0.711 121.114 120.400 0.004 0.000 2.318 177 K HA 0.411 4.730 4.320 -0.000 0.000 0.249 177 K C -2.599 173.807 176.600 -0.324 0.000 0.942 177 K CA -2.074 54.101 56.287 -0.186 0.000 0.808 177 K CB 1.936 34.338 32.500 -0.163 0.000 1.189 177 K HN -0.180 nan 8.250 nan 0.000 0.428 178 P HA 0.067 nan 4.420 nan 0.000 0.271 178 P C -1.276 175.933 177.300 -0.151 0.000 1.216 178 P CA -0.092 62.739 63.100 -0.449 0.000 0.771 178 P CB 0.540 31.894 31.700 -0.576 0.000 0.864 179 K N 3.027 123.398 120.400 -0.049 0.000 2.507 179 K HA 0.393 4.713 4.320 -0.000 0.000 0.253 179 K C -0.863 175.767 176.600 0.050 0.000 0.969 179 K CA -0.785 55.525 56.287 0.039 0.000 0.908 179 K CB 0.957 33.524 32.500 0.111 0.000 1.127 179 K HN 0.270 nan 8.250 nan 0.000 0.437 180 L N 3.950 125.114 121.223 -0.098 0.000 2.282 180 L HA 0.464 4.803 4.340 -0.000 0.000 0.288 180 L C -0.653 175.990 176.870 -0.379 0.000 1.033 180 L CA -0.348 54.395 54.840 -0.162 0.000 0.807 180 L CB 0.008 42.041 42.059 -0.044 0.000 1.209 180 L HN 0.451 nan 8.230 nan 0.000 0.423 181 F N 3.812 123.598 119.950 -0.273 0.000 2.382 181 F HA 0.465 4.992 4.527 -0.000 0.000 0.361 181 F C -0.251 175.387 175.800 -0.269 0.000 1.109 181 F CA -0.452 57.444 58.000 -0.173 0.000 1.031 181 F CB 0.924 39.865 39.000 -0.098 0.000 1.234 181 F HN 0.177 nan 8.300 nan 0.000 0.445 182 F N 4.625 124.552 119.950 -0.039 0.000 2.410 182 F HA 0.536 5.063 4.527 -0.001 0.000 0.349 182 F C 0.135 175.939 175.800 0.006 0.000 1.117 182 F CA -0.789 57.200 58.000 -0.019 0.000 1.104 182 F CB 0.906 39.850 39.000 -0.095 0.000 1.122 182 F HN 0.172 nan 8.300 nan 0.000 0.483 183 I N 3.444 124.111 120.570 0.161 0.000 2.448 183 I HA 0.200 4.370 4.170 -0.000 0.000 0.281 183 I C -0.754 175.425 176.117 0.103 0.000 1.027 183 I CA -0.853 60.522 61.300 0.126 0.000 1.111 183 I CB 1.663 39.728 38.000 0.109 0.000 1.236 183 I HN 0.411 nan 8.210 nan 0.000 0.452 184 Q N 6.508 126.363 119.800 0.092 0.000 2.509 184 Q HA 0.745 5.085 4.340 -0.000 0.000 0.230 184 Q C -1.222 174.820 176.000 0.070 0.000 1.089 184 Q CA -0.286 55.560 55.803 0.073 0.000 0.901 184 Q CB 1.057 29.829 28.738 0.056 0.000 1.208 184 Q HN 0.749 nan 8.270 nan 0.000 0.529 185 A N 2.049 124.914 122.820 0.075 0.000 2.604 185 A HA 0.591 4.910 4.320 -0.000 0.000 0.295 185 A C -0.632 176.999 177.584 0.078 0.000 1.067 185 A CA -0.786 51.303 52.037 0.086 0.000 0.683 185 A CB 0.629 19.697 19.000 0.115 0.000 1.281 185 A HN 0.669 nan 8.150 nan 0.000 0.407 186 C N 0.285 119.633 119.300 0.081 0.000 2.727 186 C HA 0.419 4.879 4.460 -0.000 0.000 0.401 186 C C 1.441 176.471 174.990 0.067 0.000 1.294 186 C CA -0.021 59.035 59.018 0.063 0.000 2.134 186 C CB -0.284 27.485 27.740 0.049 0.000 2.724 186 C HN 0.843 nan 8.230 nan 0.000 0.677 187 R N 0.770 121.299 120.500 0.049 0.000 2.615 187 R HA 0.441 4.781 4.340 -0.000 0.000 0.448 187 R C 0.321 176.641 176.300 0.033 0.000 1.009 187 R CA 0.379 56.506 56.100 0.044 0.000 1.111 187 R CB 0.616 30.938 30.300 0.035 0.000 1.461 187 R HN 1.063 nan 8.270 nan 0.000 0.587 188 G N -0.022 108.797 108.800 0.032 0.000 2.357 188 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.289 188 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.289 188 G C 0.033 174.940 174.900 0.011 0.000 1.302 188 G CA -0.188 44.924 45.100 0.021 0.000 0.936 188 G HN -0.013 nan 8.290 nan 0.000 0.513 189 T N -1.648 112.909 114.554 0.004 0.000 3.132 189 T HA 0.415 4.764 4.350 -0.000 0.000 0.274 189 T C 0.309 175.008 174.700 -0.002 0.000 1.011 189 T CA 0.117 62.215 62.100 -0.004 0.000 0.899 189 T CB 0.489 69.350 68.868 -0.012 0.000 1.089 189 T HN 0.476 nan 8.240 nan 0.000 0.543 190 E N 1.584 121.785 120.200 0.003 0.000 2.398 190 E HA 0.324 4.674 4.350 -0.000 0.000 0.263 190 E C -0.481 176.121 176.600 0.004 0.000 1.046 190 E CA 0.055 56.456 56.400 0.003 0.000 0.908 190 E CB 1.072 30.774 29.700 0.005 0.000 0.963 190 E HN 0.470 nan 8.360 nan 0.000 0.431 191 L N 1.929 123.153 121.223 0.003 0.000 2.365 191 L HA 0.268 4.608 4.340 -0.000 0.000 0.273 191 L C 0.126 176.998 176.870 0.005 0.000 1.000 191 L CA -0.840 54.002 54.840 0.004 0.000 0.819 191 L CB 1.813 43.873 42.059 0.002 0.000 1.284 191 L HN 0.315 nan 8.230 nan 0.000 0.418 192 D N 2.058 122.462 120.400 0.006 0.000 2.316 192 D HA 0.050 4.690 4.640 -0.000 0.000 0.245 192 D C 0.139 176.442 176.300 0.006 0.000 1.171 192 D CA -0.127 53.877 54.000 0.006 0.000 0.856 192 D CB 1.448 42.253 40.800 0.008 0.000 1.090 192 D HN 0.490 nan 8.370 nan 0.000 0.476 193 D N 2.749 123.152 120.400 0.004 0.000 2.269 193 D HA 0.083 4.723 4.640 -0.000 0.000 0.208 193 D C 1.285 177.588 176.300 0.005 0.000 0.963 193 D CA 0.743 54.745 54.000 0.004 0.000 0.864 193 D CB 0.115 40.917 40.800 0.003 0.000 0.936 193 D HN 0.726 nan 8.370 nan 0.000 0.505 194 G N 0.484 109.287 108.800 0.005 0.000 2.712 194 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.683 194 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.683 194 G C -1.104 173.799 174.900 0.005 0.000 1.320 194 G CA -0.313 44.791 45.100 0.005 0.000 0.847 194 G HN 0.245 nan 8.290 nan 0.000 0.553 195 I N -0.191 120.381 120.570 0.005 0.000 2.918 195 I HA 0.732 4.902 4.170 -0.000 0.000 0.301 195 I C 0.039 176.159 176.117 0.004 0.000 1.312 195 I CA 0.687 61.990 61.300 0.004 0.000 1.007 195 I CB 1.808 39.811 38.000 0.004 0.000 1.281 195 I HN 1.692 nan 8.210 nan 0.000 0.440 196 Q N 0.000 119.802 119.800 0.004 0.000 2.315 196 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 196 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 196 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 196 Q HN 0.000 nan 8.270 nan 0.000 0.481