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 2qlf_1_A DATA FIRST_RESID 58 DATA SEQUENCE YQYNMNFEKL GKCIIINNKN FDKVTGMGVR NGTDKDAEAL FKCFRSLGFD DATA SEQUENCE VIVYNDCSCA KMQDLLKKAS EEDHTNAACF ACILLSHGEE NVIYGKDGVT DATA SEQUENCE PIKDLTAHFR GDRCKTLLEK 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 0.000 175.846 175.900 -0.091 0.000 1.272 58 Y CA 0.000 58.057 58.100 -0.071 0.000 1.940 58 Y CB 0.000 38.435 38.460 -0.042 0.000 1.050 59 Q N -0.281 119.537 119.800 0.029 0.000 2.315 59 Q HA 0.495 4.835 4.340 0.000 0.000 0.273 59 Q C -1.500 174.508 176.000 0.014 0.000 1.053 59 Q CA -0.891 54.922 55.803 0.017 0.000 0.817 59 Q CB 2.033 30.814 28.738 0.072 0.000 1.326 59 Q HN 0.095 nan 8.270 nan 0.000 0.423 60 Y N 1.763 122.111 120.300 0.081 0.000 2.632 60 Y HA 0.008 4.558 4.550 -0.000 0.000 0.329 60 Y C 0.577 176.543 175.900 0.109 0.000 1.174 60 Y CA 0.202 58.354 58.100 0.087 0.000 1.469 60 Y CB 0.256 38.760 38.460 0.073 0.000 1.242 60 Y HN 0.556 nan 8.280 nan 0.000 0.540 61 N N 3.726 122.620 118.700 0.324 0.000 2.438 61 N HA -0.017 4.723 4.740 0.000 0.000 0.267 61 N C 0.176 175.935 175.510 0.415 0.000 1.222 61 N CA 0.222 53.446 53.050 0.290 0.000 0.930 61 N CB 0.414 39.057 38.487 0.260 0.000 1.083 61 N HN 0.521 nan 8.380 nan 0.000 0.476 62 M N 1.830 121.604 119.600 0.291 0.000 2.383 62 M HA 0.071 4.551 4.480 0.000 0.000 0.247 62 M C 0.386 176.891 176.300 0.341 0.000 1.117 62 M CA 0.099 55.578 55.300 0.298 0.000 0.995 62 M CB -1.027 31.657 32.600 0.139 0.000 1.480 62 M HN 0.632 nan 8.290 nan 0.000 0.485 63 N N 1.085 119.896 118.700 0.185 0.000 2.819 63 N HA 0.150 4.890 4.740 0.000 0.000 0.284 63 N C -1.518 173.785 175.510 -0.345 0.000 1.196 63 N CA 0.117 53.136 53.050 -0.052 0.000 1.114 63 N CB 0.173 38.573 38.487 -0.145 0.000 1.437 63 N HN -0.014 nan 8.380 nan 0.000 0.518 64 F N -0.439 119.509 119.950 -0.002 0.000 2.640 64 F HA 0.222 4.749 4.527 -0.000 0.000 0.324 64 F C 1.507 177.301 175.800 -0.010 0.000 1.077 64 F CA -0.872 57.129 58.000 0.001 0.000 0.965 64 F CB 1.231 40.237 39.000 0.009 0.000 1.351 64 F HN 0.239 nan 8.300 nan 0.000 0.487 65 E N -0.060 120.243 120.200 0.172 0.000 2.299 65 E HA 0.023 4.373 4.350 0.000 0.000 0.193 65 E C -0.025 176.620 176.600 0.076 0.000 0.998 65 E CA 0.684 57.136 56.400 0.086 0.000 0.851 65 E CB 0.505 30.240 29.700 0.060 0.000 0.795 65 E HN 0.347 nan 8.360 nan 0.000 0.492 66 K N 0.751 121.216 120.400 0.108 0.000 2.426 66 K HA 0.165 4.485 4.320 0.000 0.000 0.254 66 K C 0.101 176.699 176.600 -0.004 0.000 0.936 66 K CA -0.507 55.806 56.287 0.044 0.000 0.801 66 K CB 1.892 34.425 32.500 0.056 0.000 1.139 66 K HN -0.013 nan 8.250 nan 0.000 0.424 67 L N 2.841 123.998 121.223 -0.110 0.000 2.046 67 L HA 0.143 4.483 4.340 0.000 0.000 0.208 67 L C 0.569 177.280 176.870 -0.265 0.000 1.077 67 L CA 2.301 56.981 54.840 -0.267 0.000 0.747 67 L CB -0.220 41.529 42.059 -0.516 0.000 0.896 67 L HN 0.871 nan 8.230 nan 0.000 0.432 68 G N -1.302 107.420 108.800 -0.130 0.000 2.361 68 G HA2 0.066 4.026 3.960 0.000 0.000 0.305 68 G HA3 0.066 4.026 3.960 0.000 0.000 0.305 68 G C -1.542 173.562 174.900 0.341 0.000 1.367 68 G CA -0.350 44.830 45.100 0.134 0.000 0.951 68 G HN 0.274 nan 8.290 nan 0.000 0.615 69 K N -1.394 119.275 120.400 0.450 0.000 2.098 69 K HA 0.655 4.975 4.320 0.000 0.000 0.261 69 K C -0.775 175.956 176.600 0.218 0.000 0.987 69 K CA -0.519 56.007 56.287 0.399 0.000 0.916 69 K CB 1.490 34.284 32.500 0.490 0.000 1.039 69 K HN 0.934 nan 8.250 nan 0.000 0.455 70 C N 6.018 125.363 119.300 0.074 0.000 2.442 70 C HA 0.502 4.962 4.460 0.000 0.000 0.335 70 C C -0.837 174.077 174.990 -0.126 0.000 1.134 70 C CA -0.778 58.085 59.018 -0.259 0.000 1.344 70 C CB -0.533 27.011 27.740 -0.327 0.000 1.956 70 C HN 0.812 nan 8.230 nan 0.000 0.438 71 I N 7.092 127.559 120.570 -0.171 0.000 2.304 71 I HA 0.380 4.550 4.170 0.000 0.000 0.291 71 I C -0.139 175.958 176.117 -0.032 0.000 1.018 71 I CA -0.051 61.286 61.300 0.061 0.000 1.260 71 I CB 0.961 39.065 38.000 0.174 0.000 1.390 71 I HN 0.541 nan 8.210 nan 0.000 0.475 72 I N 7.666 128.255 120.570 0.032 0.000 2.330 72 I HA 0.360 4.530 4.170 0.000 0.000 0.289 72 I C -0.136 176.040 176.117 0.097 0.000 1.001 72 I CA -0.405 60.875 61.300 -0.033 0.000 1.193 72 I CB 1.222 39.178 38.000 -0.073 0.000 1.345 72 I HN 0.388 nan 8.210 nan 0.000 0.461 73 I N 5.970 126.588 120.570 0.081 0.000 2.307 73 I HA 0.198 4.368 4.170 0.000 0.000 0.289 73 I C -0.173 175.980 176.117 0.060 0.000 1.021 73 I CA -0.350 61.022 61.300 0.120 0.000 1.224 73 I CB 1.106 39.173 38.000 0.112 0.000 1.376 73 I HN 0.519 nan 8.210 nan 0.000 0.470 74 N N 6.133 124.859 118.700 0.044 0.000 2.707 74 N HA 0.213 4.953 4.740 0.000 0.000 0.235 74 N C -0.988 174.510 175.510 -0.020 0.000 1.028 74 N CA -0.471 52.583 53.050 0.006 0.000 0.906 74 N CB 0.419 38.896 38.487 -0.018 0.000 1.131 74 N HN 0.355 nan 8.380 nan 0.000 0.509 75 N N 2.405 121.096 118.700 -0.016 0.000 2.420 75 N HA 0.100 4.840 4.740 0.000 0.000 0.249 75 N C 0.568 176.001 175.510 -0.128 0.000 1.033 75 N CA -0.070 52.896 53.050 -0.139 0.000 0.944 75 N CB 1.829 40.262 38.487 -0.091 0.000 1.113 75 N HN 0.601 nan 8.380 nan 0.000 0.502 76 K N 1.871 122.147 120.400 -0.206 0.000 2.286 76 K HA 0.179 4.499 4.320 0.000 0.000 0.203 76 K C -0.341 176.242 176.600 -0.029 0.000 1.078 76 K CA 0.309 56.569 56.287 -0.045 0.000 0.957 76 K CB 0.456 32.934 32.500 -0.036 0.000 1.018 76 K HN 0.361 nan 8.250 nan 0.000 0.484 77 N N 0.686 119.235 118.700 -0.251 0.000 2.399 77 N HA 0.254 4.994 4.740 0.000 0.000 0.295 77 N C -1.219 174.048 175.510 -0.406 0.000 1.048 77 N CA -0.174 52.796 53.050 -0.133 0.000 0.886 77 N CB 1.196 39.638 38.487 -0.075 0.000 1.185 77 N HN -0.070 nan 8.380 nan 0.000 0.487 78 F N -0.333 119.653 119.950 0.060 0.000 2.579 78 F HA 0.287 4.814 4.527 -0.000 0.000 0.324 78 F C 0.516 176.345 175.800 0.049 0.000 1.058 78 F CA -1.066 56.977 58.000 0.070 0.000 0.944 78 F CB 0.898 39.948 39.000 0.084 0.000 1.245 78 F HN 0.164 nan 8.300 nan 0.000 0.477 79 D N 1.665 122.200 120.400 0.225 0.000 2.425 79 D HA 0.058 4.698 4.640 0.000 0.000 0.247 79 D C 1.008 177.384 176.300 0.126 0.000 1.147 79 D CA 0.057 54.140 54.000 0.138 0.000 0.879 79 D CB 0.939 41.809 40.800 0.116 0.000 1.179 79 D HN 0.310 nan 8.370 nan 0.000 0.456 80 K N 1.612 122.062 120.400 0.084 0.000 2.362 80 K HA -0.113 4.207 4.320 0.000 0.000 0.202 80 K C 1.642 178.271 176.600 0.049 0.000 1.045 80 K CA 0.289 56.611 56.287 0.058 0.000 0.936 80 K CB -0.303 32.221 32.500 0.041 0.000 0.747 80 K HN 0.310 nan 8.250 nan 0.000 0.467 81 V N 1.658 121.610 119.914 0.062 0.000 2.488 81 V HA -0.187 3.933 4.120 0.000 0.000 0.246 81 V C 2.365 178.499 176.094 0.067 0.000 1.046 81 V CA 2.491 64.825 62.300 0.056 0.000 1.053 81 V CB -0.567 31.290 31.823 0.057 0.000 0.679 81 V HN 0.532 nan 8.190 nan 0.000 0.458 82 T N -2.259 112.357 114.554 0.104 0.000 2.881 82 T HA 0.058 4.408 4.350 0.000 0.000 0.270 82 T C 1.831 176.549 174.700 0.031 0.000 1.068 82 T CA 1.651 63.835 62.100 0.141 0.000 1.131 82 T CB -0.317 68.699 68.868 0.247 0.000 0.871 82 T HN 1.515 nan 8.240 nan 0.000 0.479 83 G N 1.053 109.843 108.800 -0.016 0.000 2.225 83 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 83 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 83 G C 0.155 174.935 174.900 -0.199 0.000 0.988 83 G CA 0.286 45.338 45.100 -0.080 0.000 0.625 83 G HN 0.542 nan 8.290 nan 0.000 0.527 84 M N 1.361 120.756 119.600 -0.341 0.000 2.242 84 M HA 0.550 5.030 4.480 0.000 0.000 0.344 84 M C 1.169 177.286 176.300 -0.305 0.000 1.140 84 M CA -0.296 54.607 55.300 -0.662 0.000 1.160 84 M CB 0.232 32.015 32.600 -1.362 0.000 1.491 84 M HN 0.321 nan 8.290 nan 0.000 0.459 85 G N 1.100 109.769 108.800 -0.220 0.000 2.511 85 G HA2 0.517 4.477 3.960 0.000 0.000 0.316 85 G HA3 0.517 4.477 3.960 0.000 0.000 0.316 85 G C -0.754 174.282 174.900 0.226 0.000 1.210 85 G CA -0.701 44.420 45.100 0.034 0.000 0.969 85 G HN 0.526 nan 8.290 nan 0.000 0.492 86 V N 0.824 120.849 119.914 0.186 0.000 2.485 86 V HA 0.060 4.180 4.120 0.000 0.000 0.287 86 V C 0.810 176.992 176.094 0.147 0.000 1.022 86 V CA 0.266 62.685 62.300 0.199 0.000 1.067 86 V CB 0.467 32.358 31.823 0.113 0.000 0.967 86 V HN 0.583 nan 8.190 nan 0.000 0.479 87 R N 4.801 125.392 120.500 0.152 0.000 3.268 87 R HA 0.181 4.521 4.340 0.000 0.000 0.217 87 R C 0.083 176.399 176.300 0.026 0.000 1.568 87 R CA -0.310 55.809 56.100 0.031 0.000 1.322 87 R CB -0.350 29.927 30.300 -0.039 0.000 1.280 87 R HN 0.662 nan 8.270 nan 0.000 0.667 88 N N 0.652 119.367 118.700 0.025 0.000 2.416 88 N HA -0.006 4.734 4.740 0.000 0.000 0.246 88 N C 1.364 176.877 175.510 0.003 0.000 1.260 88 N CA 1.207 54.266 53.050 0.015 0.000 0.897 88 N CB 1.066 39.562 38.487 0.015 0.000 1.110 88 N HN 0.706 nan 8.380 nan 0.000 0.439 89 G N -0.015 108.785 108.800 0.001 0.000 2.205 89 G HA2 -0.356 3.604 3.960 0.000 0.000 0.261 89 G HA3 -0.356 3.604 3.960 0.000 0.000 0.261 89 G C 1.055 175.951 174.900 -0.006 0.000 0.980 89 G CA 0.984 46.082 45.100 -0.003 0.000 0.632 89 G HN 0.623 nan 8.290 nan 0.000 0.533 90 T N -0.114 114.436 114.554 -0.007 0.000 2.821 90 T HA -0.023 4.327 4.350 0.000 0.000 0.267 90 T C 1.898 176.589 174.700 -0.015 0.000 1.046 90 T CA 1.973 64.066 62.100 -0.011 0.000 1.139 90 T CB -0.328 68.536 68.868 -0.007 0.000 0.871 90 T HN 0.452 nan 8.240 nan 0.000 0.454 91 D N 0.377 120.767 120.400 -0.017 0.000 2.219 91 D HA -0.072 4.568 4.640 0.000 0.000 0.205 91 D C 2.088 178.376 176.300 -0.020 0.000 0.970 91 D CA 0.896 54.882 54.000 -0.025 0.000 0.851 91 D CB -0.030 40.754 40.800 -0.028 0.000 0.943 91 D HN 0.463 nan 8.370 nan 0.000 0.488 92 K N 0.785 121.177 120.400 -0.012 0.000 2.062 92 K HA -0.125 4.195 4.320 0.000 0.000 0.205 92 K C 1.501 178.099 176.600 -0.003 0.000 1.051 92 K CA 1.132 57.415 56.287 -0.006 0.000 0.941 92 K CB 0.276 32.774 32.500 -0.003 0.000 0.719 92 K HN -0.135 nan 8.250 nan 0.000 0.440 93 D N 0.647 121.042 120.400 -0.007 0.000 2.097 93 D HA -0.150 4.490 4.640 0.000 0.000 0.195 93 D C 1.819 178.109 176.300 -0.016 0.000 0.989 93 D CA 1.456 55.450 54.000 -0.011 0.000 0.827 93 D CB -0.418 40.372 40.800 -0.016 0.000 0.966 93 D HN 0.340 nan 8.370 nan 0.000 0.456 94 A N 1.110 123.918 122.820 -0.020 0.000 1.849 94 A HA -0.276 4.044 4.320 0.000 0.000 0.217 94 A C 2.144 179.743 177.584 0.025 0.000 1.202 94 A CA 2.112 54.137 52.037 -0.019 0.000 0.629 94 A CB -0.889 18.093 19.000 -0.030 0.000 0.834 94 A HN 0.284 nan 8.150 nan 0.000 0.447 95 E N -0.419 119.792 120.200 0.018 0.000 2.130 95 E HA -0.187 4.163 4.350 0.000 0.000 0.196 95 E C 2.171 178.833 176.600 0.103 0.000 0.998 95 E CA 1.123 57.558 56.400 0.057 0.000 0.806 95 E CB -0.258 29.448 29.700 0.010 0.000 0.738 95 E HN 0.559 nan 8.360 nan 0.000 0.459 96 A N 0.836 123.689 122.820 0.054 0.000 1.902 96 A HA -0.153 4.167 4.320 0.000 0.000 0.217 96 A C 2.177 179.795 177.584 0.057 0.000 1.181 96 A CA 1.091 53.157 52.037 0.049 0.000 0.623 96 A CB -0.527 18.488 19.000 0.025 0.000 0.818 96 A HN 0.283 nan 8.150 nan 0.000 0.443 97 L N -2.333 118.908 121.223 0.030 0.000 2.109 97 L HA -0.079 4.261 4.340 0.000 0.000 0.207 97 L C 2.433 179.319 176.870 0.026 0.000 1.086 97 L CA 1.189 56.020 54.840 -0.015 0.000 0.760 97 L CB -0.510 41.437 42.059 -0.188 0.000 0.910 97 L HN 0.487 nan 8.230 nan 0.000 0.437 98 F N 1.179 121.095 119.950 -0.058 0.000 2.202 98 F HA -0.242 4.284 4.527 -0.000 0.000 0.301 98 F C 2.379 178.196 175.800 0.028 0.000 1.082 98 F CA 1.613 59.594 58.000 -0.031 0.000 1.313 98 F CB -0.051 38.921 39.000 -0.047 0.000 1.024 98 F HN -0.085 nan 8.300 nan 0.000 0.495 99 K N -0.793 119.635 120.400 0.047 0.000 2.067 99 K HA -0.089 4.231 4.320 0.000 0.000 0.203 99 K C 2.219 178.794 176.600 -0.042 0.000 1.048 99 K CA 1.281 57.562 56.287 -0.011 0.000 0.954 99 K CB -0.850 31.694 32.500 0.074 0.000 0.737 99 K HN 0.283 nan 8.250 nan 0.000 0.444 100 C N 0.862 120.176 119.300 0.023 0.000 2.388 100 C HA -0.132 4.328 4.460 0.000 0.000 0.277 100 C C 2.487 177.455 174.990 -0.035 0.000 1.210 100 C CA 0.754 59.778 59.018 0.009 0.000 1.743 100 C CB -1.028 26.753 27.740 0.069 0.000 2.047 100 C HN 0.337 nan 8.230 nan 0.000 0.458 101 F N 1.026 120.872 119.950 -0.173 0.000 2.333 101 F HA -0.079 4.448 4.527 0.000 0.000 0.300 101 F C 2.454 178.221 175.800 -0.055 0.000 1.083 101 F CA 1.534 59.467 58.000 -0.112 0.000 1.395 101 F CB -0.624 38.196 39.000 -0.300 0.000 1.056 101 F HN 0.147 nan 8.300 nan 0.000 0.529 102 R N 0.384 120.826 120.500 -0.096 0.000 2.057 102 R HA -0.082 4.258 4.340 0.000 0.000 0.229 102 R C 2.272 178.510 176.300 -0.104 0.000 1.136 102 R CA 1.896 57.880 56.100 -0.195 0.000 0.952 102 R CB -0.838 29.215 30.300 -0.411 0.000 0.848 102 R HN 0.051 nan 8.270 nan 0.000 0.430 103 S N 0.743 116.386 115.700 -0.094 0.000 2.402 103 S HA -0.141 4.329 4.470 0.000 0.000 0.233 103 S C 1.829 176.376 174.600 -0.089 0.000 1.030 103 S CA 1.400 59.554 58.200 -0.076 0.000 1.003 103 S CB -0.334 62.828 63.200 -0.064 0.000 0.813 103 S HN 0.279 nan 8.310 nan 0.000 0.477 104 L N 0.191 121.351 121.223 -0.105 0.000 2.141 104 L HA 0.033 4.373 4.340 0.000 0.000 0.209 104 L C 1.940 178.697 176.870 -0.188 0.000 1.094 104 L CA 1.004 55.760 54.840 -0.141 0.000 0.763 104 L CB -0.378 41.588 42.059 -0.155 0.000 0.908 104 L HN 0.594 nan 8.230 nan 0.000 0.437 105 G N -1.898 106.805 108.800 -0.161 0.000 2.198 105 G HA2 -0.197 3.763 3.960 0.000 0.000 0.156 105 G HA3 -0.197 3.763 3.960 0.000 0.000 0.156 105 G C -0.022 174.734 174.900 -0.240 0.000 1.012 105 G CA -0.771 44.207 45.100 -0.203 0.000 0.692 105 G HN 0.034 nan 8.290 nan 0.000 0.492 106 F N 2.208 122.107 119.950 -0.084 0.000 2.399 106 F HA 0.409 4.935 4.527 -0.000 0.000 0.342 106 F C 0.425 176.192 175.800 -0.054 0.000 1.106 106 F CA -0.435 57.536 58.000 -0.048 0.000 1.196 106 F CB 0.887 39.880 39.000 -0.012 0.000 1.163 106 F HN -0.075 nan 8.300 nan 0.000 0.547 107 D N 3.299 123.811 120.400 0.187 0.000 2.483 107 D HA 0.118 4.758 4.640 0.000 0.000 0.220 107 D C -0.177 176.208 176.300 0.141 0.000 1.173 107 D CA 0.113 54.186 54.000 0.120 0.000 0.964 107 D CB 1.035 41.904 40.800 0.115 0.000 1.046 107 D HN 0.238 nan 8.370 nan 0.000 0.517 108 V N 2.689 122.647 119.914 0.074 0.000 2.686 108 V HA 0.518 4.638 4.120 0.000 0.000 0.295 108 V C -0.315 175.898 176.094 0.199 0.000 1.057 108 V CA -0.251 62.092 62.300 0.071 0.000 1.012 108 V CB 1.131 32.892 31.823 -0.104 0.000 1.006 108 V HN 0.312 nan 8.190 nan 0.000 0.477 109 I N 5.300 125.959 120.570 0.148 0.000 2.656 109 I HA 0.469 4.639 4.170 0.000 0.000 0.292 109 I C -0.880 175.154 176.117 -0.139 0.000 1.144 109 I CA -0.817 60.494 61.300 0.018 0.000 1.038 109 I CB 2.323 40.302 38.000 -0.034 0.000 1.244 109 I HN 0.385 nan 8.210 nan 0.000 0.420 110 V N 5.483 125.208 119.914 -0.315 0.000 2.630 110 V HA 0.467 4.587 4.120 0.000 0.000 0.305 110 V C -1.235 174.497 176.094 -0.603 0.000 1.046 110 V CA -0.632 61.488 62.300 -0.299 0.000 0.934 110 V CB 1.788 33.506 31.823 -0.174 0.000 1.003 110 V HN 0.443 nan 8.190 nan 0.000 0.451 111 Y N 2.289 122.582 120.300 -0.011 0.000 2.406 111 Y HA 0.493 5.043 4.550 0.000 0.000 0.340 111 Y C 0.301 176.183 175.900 -0.031 0.000 0.975 111 Y CA -0.851 57.241 58.100 -0.013 0.000 1.056 111 Y CB 1.701 40.165 38.460 0.007 0.000 1.210 111 Y HN 0.551 nan 8.280 nan 0.000 0.448 112 N N 3.161 121.905 118.700 0.073 0.000 2.405 112 N HA 0.162 4.902 4.740 0.000 0.000 0.299 112 N C -1.273 174.226 175.510 -0.017 0.000 1.075 112 N CA -0.601 52.452 53.050 0.006 0.000 0.884 112 N CB 1.408 39.873 38.487 -0.037 0.000 1.194 112 N HN 0.713 nan 8.380 nan 0.000 0.491 113 D N 0.494 120.844 120.400 -0.083 0.000 2.890 113 D HA -0.156 4.484 4.640 0.000 0.000 0.226 113 D C -0.285 175.968 176.300 -0.080 0.000 1.207 113 D CA 0.748 54.654 54.000 -0.157 0.000 0.764 113 D CB -1.229 39.470 40.800 -0.168 0.000 0.948 113 D HN 0.393 nan 8.370 nan 0.000 0.404 114 C N 1.264 120.543 119.300 -0.035 0.000 2.466 114 C HA 0.459 4.919 4.460 0.000 0.000 0.379 114 C C 1.475 176.468 174.990 0.005 0.000 1.251 114 C CA -0.622 58.397 59.018 0.002 0.000 2.263 114 C CB 1.117 28.871 27.740 0.023 0.000 2.511 114 C HN 0.578 nan 8.230 nan 0.000 0.573 115 S N 1.015 116.723 115.700 0.013 0.000 2.632 115 S HA 0.159 4.629 4.470 0.000 0.000 0.267 115 S C 0.898 175.521 174.600 0.038 0.000 1.276 115 S CA -0.629 57.589 58.200 0.030 0.000 0.998 115 S CB 0.335 63.549 63.200 0.023 0.000 0.953 115 S HN 0.815 nan 8.310 nan 0.000 0.547 116 C N 0.901 120.229 119.300 0.048 0.000 2.413 116 C HA -0.035 4.425 4.460 0.000 0.000 0.277 116 C C 3.152 178.163 174.990 0.033 0.000 1.265 116 C CA 1.103 60.147 59.018 0.044 0.000 1.752 116 C CB -2.129 25.630 27.740 0.031 0.000 1.998 116 C HN 0.998 nan 8.230 nan 0.000 0.489 117 A N 0.731 123.565 122.820 0.024 0.000 1.877 117 A HA -0.229 4.091 4.320 0.000 0.000 0.216 117 A C 2.079 179.666 177.584 0.006 0.000 1.186 117 A CA 2.325 54.372 52.037 0.017 0.000 0.620 117 A CB -0.582 18.425 19.000 0.011 0.000 0.822 117 A HN 0.510 nan 8.150 nan 0.000 0.443 118 K N -0.194 120.207 120.400 0.000 0.000 2.044 118 K HA -0.121 4.199 4.320 0.000 0.000 0.210 118 K C 1.956 178.532 176.600 -0.039 0.000 1.049 118 K CA 2.259 58.532 56.287 -0.023 0.000 0.927 118 K CB -0.461 32.030 32.500 -0.015 0.000 0.713 118 K HN 0.534 nan 8.250 nan 0.000 0.443 119 M N -0.042 119.555 119.600 -0.004 0.000 2.213 119 M HA -0.167 4.313 4.480 0.000 0.000 0.263 119 M C 2.092 178.421 176.300 0.048 0.000 1.062 119 M CA 1.306 56.617 55.300 0.018 0.000 1.105 119 M CB -0.192 32.443 32.600 0.059 0.000 1.385 119 M HN 0.144 nan 8.290 nan 0.000 0.417 120 Q N 0.377 120.207 119.800 0.051 0.000 2.020 120 Q HA -0.158 4.182 4.340 0.000 0.000 0.198 120 Q C 1.589 177.582 176.000 -0.012 0.000 0.974 120 Q CA 1.723 57.577 55.803 0.084 0.000 0.829 120 Q CB -0.539 28.254 28.738 0.092 0.000 0.894 120 Q HN 0.488 nan 8.270 nan 0.000 0.433 121 D N -0.081 120.295 120.400 -0.040 0.000 2.104 121 D HA -0.161 4.479 4.640 0.000 0.000 0.194 121 D C 1.882 178.117 176.300 -0.109 0.000 0.994 121 D CA 0.728 54.677 54.000 -0.084 0.000 0.830 121 D CB -0.020 40.745 40.800 -0.060 0.000 0.959 121 D HN 0.029 nan 8.370 nan 0.000 0.452 122 L N -0.181 120.978 121.223 -0.107 0.000 2.013 122 L HA -0.150 4.190 4.340 0.000 0.000 0.212 122 L C 2.282 179.133 176.870 -0.032 0.000 1.073 122 L CA 1.316 56.071 54.840 -0.142 0.000 0.753 122 L CB -0.749 41.142 42.059 -0.280 0.000 0.890 122 L HN 0.198 nan 8.230 nan 0.000 0.432 123 L N -1.163 120.088 121.223 0.047 0.000 2.240 123 L HA -0.123 4.217 4.340 0.000 0.000 0.211 123 L C 2.400 179.201 176.870 -0.115 0.000 1.106 123 L CA 1.314 56.291 54.840 0.228 0.000 0.793 123 L CB -0.704 41.636 42.059 0.468 0.000 0.927 123 L HN 0.239 nan 8.230 nan 0.000 0.446 124 K N -0.360 119.785 120.400 -0.425 0.000 1.984 124 K HA -0.174 4.146 4.320 0.000 0.000 0.209 124 K C 2.122 178.491 176.600 -0.385 0.000 1.046 124 K CA 1.103 56.934 56.287 -0.759 0.000 0.934 124 K CB 0.092 32.222 32.500 -0.616 0.000 0.717 124 K HN 0.021 nan 8.250 nan 0.000 0.438 125 K N 0.559 120.829 120.400 -0.218 0.000 2.044 125 K HA -0.178 4.142 4.320 0.000 0.000 0.210 125 K C 2.168 178.719 176.600 -0.083 0.000 1.049 125 K CA 1.555 57.767 56.287 -0.124 0.000 0.927 125 K CB -0.657 31.799 32.500 -0.073 0.000 0.713 125 K HN 0.314 nan 8.250 nan 0.000 0.443 126 A N 1.809 124.615 122.820 -0.025 0.000 1.892 126 A HA -0.227 4.094 4.320 0.000 0.000 0.218 126 A C 2.426 180.030 177.584 0.033 0.000 1.188 126 A CA 2.819 54.909 52.037 0.088 0.000 0.631 126 A CB -0.850 18.299 19.000 0.249 0.000 0.822 126 A HN 0.499 nan 8.150 nan 0.000 0.447 127 S N 0.181 115.695 115.700 -0.308 0.000 2.399 127 S HA -0.181 4.289 4.470 0.000 0.000 0.231 127 S C 1.376 175.852 174.600 -0.206 0.000 1.022 127 S CA 1.457 59.314 58.200 -0.571 0.000 0.983 127 S CB -0.554 61.989 63.200 -1.096 0.000 0.803 127 S HN 0.696 nan 8.310 nan 0.000 0.480 128 E N 0.929 121.033 120.200 -0.160 0.000 2.502 128 E HA 0.172 4.522 4.350 0.000 0.000 0.194 128 E C 0.449 177.016 176.600 -0.055 0.000 1.062 128 E CA -0.044 56.299 56.400 -0.096 0.000 0.867 128 E CB 0.102 29.738 29.700 -0.106 0.000 0.888 128 E HN 0.695 nan 8.360 nan 0.000 0.510 129 E N 1.300 121.477 120.200 -0.040 0.000 2.371 129 E HA 0.016 4.366 4.350 0.000 0.000 0.257 129 E C -0.421 176.048 176.600 -0.218 0.000 1.134 129 E CA -0.346 55.968 56.400 -0.142 0.000 0.919 129 E CB 0.673 30.245 29.700 -0.214 0.000 1.025 129 E HN -0.120 nan 8.360 nan 0.000 0.438 130 D N 0.919 121.170 120.400 -0.249 0.000 2.380 130 D HA 0.045 4.685 4.640 0.000 0.000 0.230 130 D C -0.365 175.777 176.300 -0.264 0.000 1.154 130 D CA -0.032 53.871 54.000 -0.161 0.000 0.859 130 D CB 0.281 41.038 40.800 -0.072 0.000 1.045 130 D HN 0.468 nan 8.370 nan 0.000 0.495 131 H N 2.789 121.870 119.070 0.019 0.000 2.537 131 H HA 0.074 4.630 4.556 -0.000 0.000 0.295 131 H C 1.152 176.496 175.328 0.027 0.000 1.054 131 H CA 0.012 56.075 56.048 0.024 0.000 1.156 131 H CB 0.338 30.108 29.762 0.012 0.000 1.468 131 H HN 0.361 nan 8.280 nan 0.000 0.551 132 T N 0.841 115.461 114.554 0.109 0.000 2.759 132 T HA -0.123 4.227 4.350 0.000 0.000 0.269 132 T C 1.597 176.427 174.700 0.216 0.000 1.042 132 T CA 1.106 63.290 62.100 0.141 0.000 1.140 132 T CB 0.029 68.959 68.868 0.102 0.000 0.864 132 T HN 0.484 nan 8.240 nan 0.000 0.455 133 N N 1.012 119.817 118.700 0.176 0.000 2.279 133 N HA 0.369 5.109 4.740 0.000 0.000 0.226 133 N C -0.334 175.308 175.510 0.221 0.000 1.126 133 N CA -0.071 53.131 53.050 0.254 0.000 0.846 133 N CB 0.590 39.166 38.487 0.148 0.000 1.050 133 N HN 0.305 nan 8.380 nan 0.000 0.502 134 A N -0.331 122.524 122.820 0.058 0.000 2.340 134 A HA 0.749 5.069 4.320 0.000 0.000 0.331 134 A C 0.931 178.138 177.584 -0.628 0.000 1.140 134 A CA -0.458 51.524 52.037 -0.093 0.000 0.801 134 A CB 1.258 20.305 19.000 0.078 0.000 1.234 134 A HN 0.143 nan 8.150 nan 0.000 0.469 135 A N 0.501 122.979 122.820 -0.569 0.000 1.903 135 A HA 0.323 4.643 4.320 0.000 0.000 0.213 135 A C 1.233 178.547 177.584 -0.450 0.000 1.185 135 A CA 1.738 53.309 52.037 -0.777 0.000 0.628 135 A CB -0.991 17.854 19.000 -0.257 0.000 0.830 135 A HN 2.036 nan 8.150 nan 0.000 0.446 136 C N -5.300 113.874 119.300 -0.210 0.000 3.258 136 C HA 0.854 5.314 4.460 0.000 0.000 0.376 136 C C -1.022 174.061 174.990 0.155 0.000 1.869 136 C CA -1.205 57.772 59.018 -0.068 0.000 1.189 136 C CB 0.695 28.407 27.740 -0.048 0.000 2.230 136 C HN 0.698 nan 8.230 nan 0.000 0.432 137 F N 0.830 120.776 119.950 -0.007 0.000 2.601 137 F HA 0.825 5.352 4.527 0.000 0.000 0.309 137 F C -0.480 175.248 175.800 -0.121 0.000 1.089 137 F CA 0.040 58.025 58.000 -0.025 0.000 0.940 137 F CB 1.722 40.589 39.000 -0.222 0.000 1.273 137 F HN 1.304 nan 8.300 nan 0.000 0.450 138 A N 3.010 125.055 122.820 -1.292 0.000 2.475 138 A HA 0.778 5.098 4.320 0.000 0.000 0.301 138 A C -1.833 174.877 177.584 -1.458 0.000 1.059 138 A CA -0.601 50.730 52.037 -1.177 0.000 0.710 138 A CB 1.312 19.676 19.000 -1.059 0.000 1.288 138 A HN 1.240 nan 8.150 nan 0.000 0.408 139 C N 2.729 121.421 119.300 -1.013 0.000 2.642 139 C HA 0.747 5.207 4.460 0.000 0.000 0.344 139 C C -1.440 173.376 174.990 -0.290 0.000 1.110 139 C CA -0.507 58.118 59.018 -0.656 0.000 1.298 139 C CB -0.412 26.969 27.740 -0.599 0.000 1.827 139 C HN 0.709 nan 8.230 nan 0.000 0.467 140 I N 6.448 126.870 120.570 -0.246 0.000 2.389 140 I HA 0.464 4.634 4.170 0.000 0.000 0.288 140 I C -0.641 175.451 176.117 -0.042 0.000 0.999 140 I CA -0.434 60.771 61.300 -0.158 0.000 1.129 140 I CB 1.475 39.243 38.000 -0.387 0.000 1.288 140 I HN 0.450 nan 8.210 nan 0.000 0.444 141 L N 7.342 128.589 121.223 0.039 0.000 2.305 141 L HA 0.588 4.928 4.340 0.000 0.000 0.284 141 L C -0.819 176.085 176.870 0.057 0.000 1.013 141 L CA -0.551 54.331 54.840 0.069 0.000 0.819 141 L CB 1.414 43.540 42.059 0.111 0.000 1.227 141 L HN 0.422 nan 8.230 nan 0.000 0.417 142 L N 3.260 124.513 121.223 0.051 0.000 2.343 142 L HA 0.745 5.085 4.340 0.000 0.000 0.278 142 L C -0.115 176.804 176.870 0.082 0.000 0.996 142 L CA -0.077 54.788 54.840 0.042 0.000 0.831 142 L CB 1.719 43.784 42.059 0.009 0.000 1.232 142 L HN 0.723 nan 8.230 nan 0.000 0.413 143 S N 0.530 116.285 115.700 0.091 0.000 2.654 143 S HA 0.380 4.850 4.470 0.000 0.000 0.267 143 S C -1.492 173.137 174.600 0.048 0.000 1.151 143 S CA -0.731 57.578 58.200 0.181 0.000 0.873 143 S CB 1.078 64.466 63.200 0.313 0.000 1.181 143 S HN 0.612 nan 8.310 nan 0.000 0.489 144 H N 0.126 119.253 119.070 0.095 0.000 2.551 144 H HA 0.639 5.195 4.556 0.000 0.000 0.358 144 H C 0.538 175.967 175.328 0.167 0.000 1.151 144 H CA 0.853 56.815 56.048 -0.143 0.000 1.374 144 H CB 1.139 30.426 29.762 -0.791 0.000 1.473 144 H HN 0.904 nan 8.280 nan 0.000 0.574 145 G N 1.041 110.020 108.800 0.298 0.000 2.623 145 G HA2 0.447 4.407 3.960 0.000 0.000 0.290 145 G HA3 0.447 4.407 3.960 0.000 0.000 0.290 145 G C -1.229 173.803 174.900 0.220 0.000 1.437 145 G CA -0.677 44.608 45.100 0.309 0.000 0.798 145 G HN 0.536 nan 8.290 nan 0.000 0.488 146 E N -0.727 119.569 120.200 0.160 0.000 2.450 146 E HA 0.389 4.739 4.350 0.000 0.000 0.272 146 E C -1.041 175.588 176.600 0.049 0.000 0.967 146 E CA -1.054 55.404 56.400 0.097 0.000 0.818 146 E CB 1.968 31.723 29.700 0.093 0.000 1.401 146 E HN 0.445 nan 8.360 nan 0.000 0.450 147 E N 0.970 121.187 120.200 0.029 0.000 2.694 147 E HA -0.137 4.213 4.350 0.000 0.000 0.250 147 E C -0.672 175.928 176.600 -0.000 0.000 0.963 147 E CA 1.177 57.584 56.400 0.012 0.000 0.949 147 E CB -0.731 28.972 29.700 0.006 0.000 0.911 147 E HN 0.645 nan 8.360 nan 0.000 0.500 148 N N 0.385 119.082 118.700 -0.005 0.000 2.863 148 N HA -0.260 4.480 4.740 0.000 0.000 0.245 148 N C -0.721 174.776 175.510 -0.022 0.000 1.001 148 N CA 0.480 53.519 53.050 -0.019 0.000 0.901 148 N CB -0.984 37.487 38.487 -0.026 0.000 1.124 148 N HN 0.280 nan 8.380 nan 0.000 0.582 149 V N 0.313 120.222 119.914 -0.009 0.000 3.178 149 V HA 0.780 4.900 4.120 0.000 0.000 0.302 149 V C -1.214 174.894 176.094 0.024 0.000 1.262 149 V CA -0.878 61.411 62.300 -0.018 0.000 1.030 149 V CB 2.126 33.911 31.823 -0.064 0.000 1.074 149 V HN 0.222 nan 8.190 nan 0.000 0.438 150 I N 1.960 122.549 120.570 0.031 0.000 2.846 150 I HA 0.643 4.813 4.170 0.000 0.000 0.307 150 I C -1.358 174.826 176.117 0.113 0.000 1.053 150 I CA -0.973 60.402 61.300 0.125 0.000 1.050 150 I CB 1.926 40.008 38.000 0.136 0.000 1.239 150 I HN 0.573 nan 8.210 nan 0.000 0.439 151 Y N 1.320 121.718 120.300 0.163 0.000 2.320 151 Y HA 0.685 5.235 4.550 0.000 0.000 0.324 151 Y C 0.858 176.942 175.900 0.307 0.000 1.190 151 Y CA 0.042 58.279 58.100 0.229 0.000 1.215 151 Y CB 1.945 40.551 38.460 0.244 0.000 1.221 151 Y HN 0.770 nan 8.280 nan 0.000 0.486 152 G N 1.177 110.207 108.800 0.384 0.000 2.537 152 G HA2 0.302 4.262 3.960 0.000 0.000 0.323 152 G HA3 0.302 4.262 3.960 0.000 0.000 0.323 152 G C 0.126 175.229 174.900 0.337 0.000 1.207 152 G CA -0.937 44.315 45.100 0.254 0.000 0.976 152 G HN 0.744 nan 8.290 nan 0.000 0.487 153 K N -0.935 119.522 120.400 0.095 0.000 2.281 153 K HA -0.115 4.205 4.320 0.000 0.000 0.203 153 K C 0.876 177.604 176.600 0.213 0.000 1.046 153 K CA 1.880 58.192 56.287 0.041 0.000 0.938 153 K CB 0.081 32.497 32.500 -0.140 0.000 0.737 153 K HN 0.448 nan 8.250 nan 0.000 0.458 154 D N -0.261 120.242 120.400 0.171 0.000 2.369 154 D HA 0.169 4.809 4.640 0.000 0.000 0.211 154 D C 0.812 177.201 176.300 0.148 0.000 1.077 154 D CA 0.397 54.481 54.000 0.141 0.000 0.842 154 D CB 0.786 41.633 40.800 0.079 0.000 0.947 154 D HN 0.359 nan 8.370 nan 0.000 0.509 155 G N -0.514 108.401 108.800 0.191 0.000 2.404 155 G HA2 0.372 4.332 3.960 0.000 0.000 0.253 155 G HA3 0.372 4.332 3.960 0.000 0.000 0.253 155 G C -1.555 173.258 174.900 -0.145 0.000 1.253 155 G CA -0.226 44.914 45.100 0.066 0.000 0.917 155 G HN 0.625 nan 8.290 nan 0.000 0.480 156 V N -2.231 117.505 119.914 -0.297 0.000 2.769 156 V HA 0.940 5.060 4.120 0.000 0.000 0.312 156 V C -0.367 175.626 176.094 -0.170 0.000 1.061 156 V CA 0.242 62.301 62.300 -0.402 0.000 0.931 156 V CB 1.554 33.010 31.823 -0.610 0.000 1.010 156 V HN 1.617 nan 8.190 nan 0.000 0.433 157 T N 4.094 118.584 114.554 -0.108 0.000 2.916 157 T HA 0.647 4.997 4.350 0.000 0.000 0.298 157 T C -3.110 171.566 174.700 -0.041 0.000 1.031 157 T CA -1.708 60.362 62.100 -0.050 0.000 0.993 157 T CB 2.136 71.002 68.868 -0.005 0.000 1.045 157 T HN 0.749 nan 8.240 nan 0.000 0.454 158 P HA 0.224 nan 4.420 nan 0.000 0.262 158 P C 0.991 178.269 177.300 -0.038 0.000 1.199 158 P CA 0.009 63.084 63.100 -0.042 0.000 0.763 158 P CB 0.214 31.887 31.700 -0.046 0.000 0.790 159 I N 2.050 122.595 120.570 -0.042 0.000 2.335 159 I HA -0.268 3.902 4.170 0.000 0.000 0.251 159 I C 2.250 178.306 176.117 -0.101 0.000 1.129 159 I CA 1.288 62.554 61.300 -0.057 0.000 1.402 159 I CB -0.314 37.647 38.000 -0.066 0.000 1.069 159 I HN 0.396 nan 8.210 nan 0.000 0.424 160 K N 1.168 121.510 120.400 -0.097 0.000 2.032 160 K HA -0.203 4.118 4.320 0.000 0.000 0.209 160 K C 1.630 178.152 176.600 -0.130 0.000 1.048 160 K CA 1.748 57.966 56.287 -0.116 0.000 0.927 160 K CB -0.592 31.853 32.500 -0.091 0.000 0.712 160 K HN 0.308 nan 8.250 nan 0.000 0.441 161 D N 0.465 120.798 120.400 -0.111 0.000 2.123 161 D HA -0.172 4.468 4.640 0.000 0.000 0.196 161 D C 2.080 178.281 176.300 -0.165 0.000 0.992 161 D CA 0.874 54.780 54.000 -0.157 0.000 0.833 161 D CB -0.157 40.596 40.800 -0.079 0.000 0.954 161 D HN 0.059 nan 8.370 nan 0.000 0.455 162 L N 0.766 121.989 121.223 0.000 0.000 2.017 162 L HA -0.157 4.183 4.340 0.000 0.000 0.208 162 L C 2.721 179.754 176.870 0.273 0.000 1.073 162 L CA 1.882 56.834 54.840 0.188 0.000 0.745 162 L CB -1.126 41.025 42.059 0.155 0.000 0.894 162 L HN 0.173 nan 8.230 nan 0.000 0.432 163 T N -3.985 110.560 114.554 -0.014 0.000 2.978 163 T HA 0.033 4.383 4.350 0.000 0.000 0.262 163 T C 1.962 176.739 174.700 0.128 0.000 1.063 163 T CA 0.578 62.620 62.100 -0.096 0.000 1.140 163 T CB -0.501 67.951 68.868 -0.692 0.000 0.886 163 T HN 0.205 nan 8.240 nan 0.000 0.470 164 A N 2.091 124.872 122.820 -0.064 0.000 1.986 164 A HA -0.240 4.080 4.320 0.000 0.000 0.220 164 A C 2.183 179.741 177.584 -0.043 0.000 1.171 164 A CA 1.740 53.724 52.037 -0.088 0.000 0.640 164 A CB -1.242 17.643 19.000 -0.193 0.000 0.811 164 A HN 0.710 nan 8.150 nan 0.000 0.451 165 H N -1.730 117.361 119.070 0.035 0.000 2.492 165 H HA -0.150 4.406 4.556 -0.000 0.000 0.296 165 H C 0.706 175.769 175.328 -0.441 0.000 1.095 165 H CA 1.412 57.319 56.048 -0.234 0.000 1.281 165 H CB -0.278 29.234 29.762 -0.417 0.000 1.374 165 H HN 0.656 nan 8.280 nan 0.000 0.545 166 F N 0.318 120.328 119.950 0.100 0.000 2.641 166 F HA 0.219 4.747 4.527 0.000 0.000 0.302 166 F C 1.142 176.960 175.800 0.029 0.000 1.098 166 F CA -0.420 57.604 58.000 0.039 0.000 1.318 166 F CB 0.112 39.163 39.000 0.085 0.000 1.035 166 F HN -0.209 nan 8.300 nan 0.000 0.551 167 R N 0.097 120.675 120.500 0.129 0.000 2.734 167 R HA 0.156 4.496 4.340 0.000 0.000 0.266 167 R C 1.810 178.144 176.300 0.056 0.000 1.044 167 R CA 0.460 56.609 56.100 0.081 0.000 1.128 167 R CB 0.111 30.433 30.300 0.035 0.000 1.010 167 R HN 0.327 nan 8.270 nan 0.000 0.461 168 G N 1.575 110.408 108.800 0.055 0.000 2.469 168 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 168 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 168 G C 0.775 175.691 174.900 0.028 0.000 1.136 168 G CA 1.212 46.339 45.100 0.045 0.000 0.759 168 G HN 0.839 nan 8.290 nan 0.000 0.562 169 D N -0.674 119.737 120.400 0.019 0.000 2.319 169 D HA 0.052 4.692 4.640 0.000 0.000 0.230 169 D C 1.610 177.909 176.300 -0.002 0.000 1.094 169 D CA -0.083 53.922 54.000 0.009 0.000 0.856 169 D CB -0.095 40.710 40.800 0.007 0.000 0.915 169 D HN 0.357 nan 8.370 nan 0.000 0.517 170 R N -0.893 119.602 120.500 -0.009 0.000 2.566 170 R HA 0.262 4.602 4.340 0.000 0.000 0.388 170 R C -0.583 175.677 176.300 -0.068 0.000 0.989 170 R CA -0.168 55.912 56.100 -0.033 0.000 1.164 170 R CB 0.777 31.056 30.300 -0.034 0.000 1.459 170 R HN 0.128 nan 8.270 nan 0.000 0.553 171 C N 1.767 121.042 119.300 -0.041 0.000 3.127 171 C HA 0.188 4.648 4.460 0.000 0.000 0.378 171 C C 0.754 175.746 174.990 0.004 0.000 0.961 171 C CA -0.734 58.257 59.018 -0.046 0.000 1.266 171 C CB 0.259 27.930 27.740 -0.115 0.000 1.594 171 C HN 0.253 nan 8.230 nan 0.000 0.571 172 K N 1.235 121.646 120.400 0.018 0.000 2.026 172 K HA -0.090 4.230 4.320 0.000 0.000 0.208 172 K C 1.877 178.510 176.600 0.054 0.000 1.048 172 K CA 2.180 58.488 56.287 0.035 0.000 0.929 172 K CB -0.985 31.535 32.500 0.033 0.000 0.713 172 K HN 0.896 nan 8.250 nan 0.000 0.439 173 T N -0.056 114.542 114.554 0.074 0.000 3.052 173 T HA -0.046 4.304 4.350 0.000 0.000 0.270 173 T C 1.663 176.417 174.700 0.089 0.000 1.147 173 T CA 0.796 62.961 62.100 0.108 0.000 1.089 173 T CB -0.154 68.810 68.868 0.160 0.000 0.875 173 T HN 0.091 nan 8.240 nan 0.000 0.541 174 L N -0.212 121.033 121.223 0.035 0.000 2.808 174 L HA 0.454 4.794 4.340 0.000 0.000 0.246 174 L C 0.211 177.090 176.870 0.016 0.000 1.153 174 L CA -0.568 54.262 54.840 -0.017 0.000 0.956 174 L CB 0.416 42.423 42.059 -0.088 0.000 1.270 174 L HN 0.218 nan 8.230 nan 0.000 0.528 175 L N 1.298 122.546 121.223 0.043 0.000 2.462 175 L HA 0.045 4.385 4.340 0.000 0.000 0.272 175 L C 0.886 177.803 176.870 0.078 0.000 1.166 175 L CA 0.969 55.845 54.840 0.061 0.000 0.880 175 L CB -0.190 41.906 42.059 0.062 0.000 1.142 175 L HN 0.280 nan 8.230 nan 0.000 0.473 176 E N 1.150 121.411 120.200 0.102 0.000 3.628 176 E HA -0.243 4.107 4.350 0.000 0.000 0.309 176 E C -0.499 176.201 176.600 0.167 0.000 0.839 176 E CA 0.749 57.249 56.400 0.166 0.000 1.123 176 E CB -1.040 28.756 29.700 0.159 0.000 1.568 176 E HN 0.644 nan 8.360 nan 0.000 0.440 177 K N 1.122 121.526 120.400 0.007 0.000 2.270 177 K HA 0.356 4.676 4.320 0.000 0.000 0.255 177 K C -2.556 173.859 176.600 -0.309 0.000 0.936 177 K CA -2.139 54.035 56.287 -0.189 0.000 0.809 177 K CB 1.766 34.163 32.500 -0.172 0.000 1.131 177 K HN -0.157 nan 8.250 nan 0.000 0.427 178 P HA -0.020 nan 4.420 nan 0.000 0.264 178 P C -1.186 176.020 177.300 -0.156 0.000 1.193 178 P CA 0.060 62.883 63.100 -0.461 0.000 0.763 178 P CB 0.496 31.835 31.700 -0.602 0.000 0.810 179 K N 3.495 123.866 120.400 -0.049 0.000 2.449 179 K HA 0.426 4.746 4.320 0.000 0.000 0.257 179 K C -0.352 176.211 176.600 -0.062 0.000 0.989 179 K CA -0.424 55.871 56.287 0.013 0.000 0.916 179 K CB 0.854 33.450 32.500 0.161 0.000 1.136 179 K HN 0.415 nan 8.250 nan 0.000 0.439 180 L N 4.031 125.093 121.223 -0.268 0.000 2.282 180 L HA 0.529 4.869 4.340 0.000 0.000 0.288 180 L C -0.748 175.760 176.870 -0.603 0.000 1.033 180 L CA -0.757 53.898 54.840 -0.307 0.000 0.807 180 L CB 0.473 42.469 42.059 -0.104 0.000 1.209 180 L HN 0.401 nan 8.230 nan 0.000 0.423 181 F N 2.766 122.521 119.950 -0.326 0.000 2.460 181 F HA 0.480 5.007 4.527 0.000 0.000 0.341 181 F C -0.424 175.169 175.800 -0.344 0.000 1.130 181 F CA -0.426 57.439 58.000 -0.224 0.000 0.962 181 F CB 1.350 40.260 39.000 -0.151 0.000 1.171 181 F HN 0.149 nan 8.300 nan 0.000 0.436 182 F N 4.515 124.458 119.950 -0.011 0.000 2.411 182 F HA 0.574 5.101 4.527 0.000 0.000 0.352 182 F C -0.054 175.743 175.800 -0.004 0.000 1.123 182 F CA -0.997 56.993 58.000 -0.017 0.000 1.044 182 F CB 1.109 40.056 39.000 -0.088 0.000 1.135 182 F HN 0.197 nan 8.300 nan 0.000 0.461 183 I N 3.468 124.123 120.570 0.142 0.000 2.420 183 I HA 0.234 4.404 4.170 0.000 0.000 0.282 183 I C -0.745 175.420 176.117 0.080 0.000 1.019 183 I CA -0.907 60.455 61.300 0.102 0.000 1.130 183 I CB 1.630 39.675 38.000 0.076 0.000 1.262 183 I HN 0.425 nan 8.210 nan 0.000 0.454 184 Q N 6.799 126.641 119.800 0.070 0.000 2.390 184 Q HA 0.802 5.142 4.340 0.000 0.000 0.249 184 Q C -1.135 174.891 176.000 0.044 0.000 0.996 184 Q CA -0.276 55.557 55.803 0.050 0.000 0.899 184 Q CB 1.341 30.099 28.738 0.034 0.000 1.216 184 Q HN 0.781 nan 8.270 nan 0.000 0.465 185 A N 2.379 125.226 122.820 0.044 0.000 2.549 185 A HA 0.492 4.812 4.320 0.000 0.000 0.291 185 A C -0.830 176.786 177.584 0.053 0.000 1.034 185 A CA -0.711 51.356 52.037 0.050 0.000 0.655 185 A CB 0.223 19.273 19.000 0.084 0.000 1.299 185 A HN 0.718 nan 8.150 nan 0.000 0.427 186 C N 0.029 119.367 119.300 0.063 0.000 2.649 186 C HA 0.545 5.005 4.460 0.000 0.000 0.377 186 C C 1.611 176.637 174.990 0.059 0.000 1.321 186 C CA -0.086 58.966 59.018 0.056 0.000 2.368 186 C CB 0.039 27.815 27.740 0.060 0.000 2.597 186 C HN 0.826 nan 8.230 nan 0.000 0.678 187 R N 0.447 120.973 120.500 0.043 0.000 2.549 187 R HA 0.390 4.730 4.340 0.000 0.000 0.399 187 R C 0.390 176.707 176.300 0.029 0.000 0.964 187 R CA 0.379 56.500 56.100 0.035 0.000 1.173 187 R CB 0.673 30.987 30.300 0.024 0.000 1.535 187 R HN 0.973 nan 8.270 nan 0.000 0.551 188 G N 0.087 108.906 108.800 0.031 0.000 2.360 188 G HA2 -0.016 3.944 3.960 0.000 0.000 0.276 188 G HA3 -0.016 3.944 3.960 0.000 0.000 0.276 188 G C -0.172 174.738 174.900 0.018 0.000 1.256 188 G CA 0.053 45.166 45.100 0.022 0.000 0.890 188 G HN -0.047 nan 8.290 nan 0.000 0.486 189 T N -1.792 112.769 114.554 0.010 0.000 3.170 189 T HA 0.451 4.801 4.350 0.000 0.000 0.288 189 T C 0.231 174.934 174.700 0.004 0.000 0.992 189 T CA 0.162 62.265 62.100 0.005 0.000 0.909 189 T CB 0.539 69.407 68.868 0.000 0.000 1.133 189 T HN 0.425 nan 8.240 nan 0.000 0.530 190 E N 1.104 121.307 120.200 0.006 0.000 2.349 190 E HA 0.588 4.938 4.350 0.000 0.000 0.265 190 E C -0.778 175.825 176.600 0.005 0.000 1.064 190 E CA -0.461 55.941 56.400 0.004 0.000 0.886 190 E CB 1.000 30.703 29.700 0.005 0.000 1.036 190 E HN 0.366 nan 8.360 nan 0.000 0.413 191 L N 1.502 122.727 121.223 0.004 0.000 2.354 191 L HA 0.360 4.700 4.340 0.000 0.000 0.269 191 L C -0.434 176.439 176.870 0.004 0.000 1.005 191 L CA -0.810 54.032 54.840 0.004 0.000 0.819 191 L CB 1.788 43.849 42.059 0.003 0.000 1.311 191 L HN 0.429 nan 8.230 nan 0.000 0.423 192 D N 1.010 121.413 120.400 0.005 0.000 2.392 192 D HA 0.163 4.803 4.640 0.000 0.000 0.228 192 D C -0.336 175.967 176.300 0.005 0.000 1.074 192 D CA -0.243 53.761 54.000 0.005 0.000 0.838 192 D CB 1.583 42.386 40.800 0.007 0.000 1.067 192 D HN 0.517 nan 8.370 nan 0.000 0.511 193 D N 1.994 122.396 120.400 0.004 0.000 2.349 193 D HA 0.202 4.842 4.640 0.000 0.000 0.224 193 D C 1.282 177.584 176.300 0.004 0.000 1.029 193 D CA 0.366 54.368 54.000 0.003 0.000 0.879 193 D CB 0.148 40.950 40.800 0.003 0.000 0.906 193 D HN 0.655 nan 8.370 nan 0.000 0.528 194 G N 0.453 109.256 108.800 0.004 0.000 2.806 194 G HA2 -0.159 3.801 3.960 0.000 0.000 0.236 194 G HA3 -0.159 3.801 3.960 0.000 0.000 0.236 194 G C -0.577 174.325 174.900 0.004 0.000 1.387 194 G CA -0.224 44.878 45.100 0.004 0.000 0.884 194 G HN 0.314 nan 8.290 nan 0.000 0.560 195 I N -0.760 119.813 120.570 0.004 0.000 2.908 195 I HA 0.616 4.786 4.170 0.000 0.000 0.300 195 I C -0.148 175.971 176.117 0.003 0.000 1.385 195 I CA 1.001 62.303 61.300 0.003 0.000 1.004 195 I CB 1.999 40.000 38.000 0.003 0.000 1.309 195 I HN 2.351 nan 8.210 nan 0.000 0.449 196 Q N 0.000 119.802 119.800 0.003 0.000 2.315 196 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 196 Q CA 0.000 55.804 55.803 0.003 0.000 1.022 196 Q CB 0.000 28.739 28.738 0.003 0.000 1.108 196 Q HN 0.000 nan 8.270 nan 0.000 0.481