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 2qlj_1_A DATA FIRST_RESID 57 DATA SEQUENCE TYQYNMNFEK LGKCIIINNK NFDKVTGMGV RNGTDKDAEA LFKCFRSLGF DATA SEQUENCE DVIVYNDCSC AKMQDLLKKA SEEDHTNAAC FACILLSHGE ENVIYGKDGV DATA SEQUENCE TPIKDLTAHF RGDRCKTLLE KPKLFFIQAC RGTELDDGIQ 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 57 T HA 0.000 nan 4.350 nan 0.000 0.228 57 T C 0.000 174.455 174.700 -0.408 0.000 1.109 57 T CA 0.000 61.911 62.100 -0.316 0.000 1.349 57 T CB 0.000 68.752 68.868 -0.193 0.000 0.612 58 Y N 2.761 123.032 120.300 -0.047 0.000 2.458 58 Y HA 0.534 5.084 4.550 -0.000 0.000 0.256 58 Y C 0.930 176.780 175.900 -0.084 0.000 1.159 58 Y CA -0.552 57.510 58.100 -0.064 0.000 1.261 58 Y CB 0.333 38.771 38.460 -0.037 0.000 1.119 58 Y HN 0.411 nan 8.280 nan 0.000 0.524 59 Q N -1.207 118.610 119.800 0.028 0.000 2.397 59 Q HA 0.317 4.657 4.340 -0.000 0.000 0.275 59 Q C -1.443 174.553 176.000 -0.007 0.000 1.090 59 Q CA -1.204 54.610 55.803 0.018 0.000 0.809 59 Q CB 1.878 30.664 28.738 0.081 0.000 1.362 59 Q HN 0.081 nan 8.270 nan 0.000 0.431 60 Y N 1.331 121.675 120.300 0.074 0.000 2.578 60 Y HA -0.046 4.504 4.550 -0.000 0.000 0.339 60 Y C 0.782 176.741 175.900 0.098 0.000 1.231 60 Y CA 0.427 58.574 58.100 0.079 0.000 1.461 60 Y CB 0.335 38.835 38.460 0.067 0.000 1.323 60 Y HN 0.599 nan 8.280 nan 0.000 0.590 61 N N 2.504 121.397 118.700 0.321 0.000 2.458 61 N HA 0.087 4.827 4.740 -0.000 0.000 0.270 61 N C -0.079 175.664 175.510 0.388 0.000 1.102 61 N CA -0.045 53.182 53.050 0.294 0.000 0.967 61 N CB 0.468 39.128 38.487 0.289 0.000 1.078 61 N HN 0.493 nan 8.380 nan 0.000 0.471 62 M N 1.594 121.361 119.600 0.279 0.000 2.356 62 M HA 0.135 4.615 4.480 -0.000 0.000 0.262 62 M C 0.274 176.761 176.300 0.311 0.000 1.097 62 M CA -0.024 55.435 55.300 0.266 0.000 0.991 62 M CB -1.270 31.402 32.600 0.120 0.000 1.450 62 M HN 0.509 nan 8.290 nan 0.000 0.495 63 N N 1.238 120.075 118.700 0.229 0.000 3.103 63 N HA 0.187 4.927 4.740 -0.000 0.000 0.305 63 N C -1.429 173.992 175.510 -0.149 0.000 1.232 63 N CA 0.265 53.330 53.050 0.025 0.000 1.190 63 N CB -0.297 38.141 38.487 -0.081 0.000 1.461 63 N HN -0.022 nan 8.380 nan 0.000 0.538 64 F N -1.051 118.902 119.950 0.005 0.000 2.640 64 F HA 0.357 4.883 4.527 -0.000 0.000 0.324 64 F C 1.551 177.351 175.800 -0.001 0.000 1.077 64 F CA -0.942 57.064 58.000 0.010 0.000 0.965 64 F CB 1.379 40.392 39.000 0.021 0.000 1.351 64 F HN 0.106 nan 8.300 nan 0.000 0.487 65 E N 0.346 120.666 120.200 0.201 0.000 2.051 65 E HA -0.093 4.256 4.350 -0.000 0.000 0.192 65 E C -0.134 176.520 176.600 0.089 0.000 0.991 65 E CA 1.180 57.644 56.400 0.106 0.000 0.799 65 E CB 0.121 29.871 29.700 0.084 0.000 0.748 65 E HN 0.353 nan 8.360 nan 0.000 0.449 66 K N 0.483 120.947 120.400 0.106 0.000 2.156 66 K HA 0.166 4.486 4.320 -0.000 0.000 0.250 66 K C 0.504 177.100 176.600 -0.007 0.000 0.955 66 K CA -0.454 55.860 56.287 0.044 0.000 0.855 66 K CB 2.007 34.541 32.500 0.056 0.000 1.101 66 K HN -0.078 nan 8.250 nan 0.000 0.434 67 L N 0.943 122.100 121.223 -0.111 0.000 2.095 67 L HA 0.166 4.506 4.340 -0.000 0.000 0.204 67 L C 0.540 177.270 176.870 -0.234 0.000 1.080 67 L CA 1.859 56.535 54.840 -0.274 0.000 0.759 67 L CB -0.084 41.646 42.059 -0.548 0.000 0.914 67 L HN 0.930 nan 8.230 nan 0.000 0.439 68 G N -0.924 107.829 108.800 -0.077 0.000 2.361 68 G HA2 0.052 4.011 3.960 -0.000 0.000 0.305 68 G HA3 0.052 4.011 3.960 -0.000 0.000 0.305 68 G C -1.527 173.597 174.900 0.374 0.000 1.367 68 G CA -0.453 44.757 45.100 0.184 0.000 0.951 68 G HN 0.220 nan 8.290 nan 0.000 0.615 69 K N -1.100 119.546 120.400 0.410 0.000 2.218 69 K HA 0.578 4.898 4.320 -0.000 0.000 0.276 69 K C -0.566 176.091 176.600 0.094 0.000 1.022 69 K CA -0.449 56.037 56.287 0.331 0.000 0.946 69 K CB 1.181 33.948 32.500 0.444 0.000 1.000 69 K HN 0.857 nan 8.250 nan 0.000 0.468 70 C N 7.116 126.392 119.300 -0.040 0.000 2.356 70 C HA 0.497 4.957 4.460 -0.000 0.000 0.324 70 C C -0.531 174.318 174.990 -0.236 0.000 1.167 70 C CA -0.833 57.944 59.018 -0.402 0.000 1.420 70 C CB -0.844 26.564 27.740 -0.552 0.000 2.036 70 C HN 0.800 nan 8.230 nan 0.000 0.435 71 I N 6.768 127.196 120.570 -0.237 0.000 2.342 71 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 71 I C -0.081 175.989 176.117 -0.078 0.000 1.010 71 I CA 0.008 61.323 61.300 0.025 0.000 1.308 71 I CB 1.063 39.177 38.000 0.190 0.000 1.400 71 I HN 0.537 nan 8.210 nan 0.000 0.488 72 I N 7.728 128.301 120.570 0.006 0.000 2.382 72 I HA 0.363 4.533 4.170 -0.000 0.000 0.285 72 I C -0.280 175.886 176.117 0.082 0.000 1.007 72 I CA -0.433 60.838 61.300 -0.049 0.000 1.142 72 I CB 1.517 39.462 38.000 -0.092 0.000 1.289 72 I HN 0.404 nan 8.210 nan 0.000 0.453 73 I N 5.946 126.563 120.570 0.079 0.000 2.297 73 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 73 I C 0.021 176.172 176.117 0.057 0.000 1.033 73 I CA -0.224 61.144 61.300 0.114 0.000 1.253 73 I CB 0.811 38.877 38.000 0.111 0.000 1.396 73 I HN 0.499 nan 8.210 nan 0.000 0.476 74 N N 6.354 125.078 118.700 0.040 0.000 2.817 74 N HA 0.181 4.921 4.740 -0.000 0.000 0.234 74 N C -0.918 174.582 175.510 -0.016 0.000 1.066 74 N CA -0.457 52.597 53.050 0.006 0.000 0.926 74 N CB 0.292 38.771 38.487 -0.015 0.000 1.176 74 N HN 0.341 nan 8.380 nan 0.000 0.506 75 N N 2.216 120.908 118.700 -0.014 0.000 2.406 75 N HA 0.075 4.815 4.740 -0.000 0.000 0.251 75 N C 0.594 176.059 175.510 -0.075 0.000 1.069 75 N CA 0.011 52.987 53.050 -0.123 0.000 0.947 75 N CB 1.798 40.208 38.487 -0.128 0.000 1.111 75 N HN 0.599 nan 8.380 nan 0.000 0.497 76 K N 1.796 122.118 120.400 -0.129 0.000 2.367 76 K HA 0.180 4.500 4.320 -0.000 0.000 0.198 76 K C -0.379 176.274 176.600 0.088 0.000 1.132 76 K CA 0.250 56.551 56.287 0.024 0.000 0.941 76 K CB 0.495 32.995 32.500 -0.000 0.000 1.052 76 K HN 0.341 nan 8.250 nan 0.000 0.507 77 N N 0.634 119.265 118.700 -0.115 0.000 2.372 77 N HA 0.264 5.004 4.740 -0.000 0.000 0.291 77 N C -1.290 174.098 175.510 -0.204 0.000 1.024 77 N CA -0.225 52.823 53.050 -0.003 0.000 0.873 77 N CB 1.255 39.734 38.487 -0.013 0.000 1.206 77 N HN -0.079 nan 8.380 nan 0.000 0.486 78 F N -0.216 119.772 119.950 0.065 0.000 2.598 78 F HA 0.327 4.854 4.527 -0.000 0.000 0.327 78 F C 0.805 176.639 175.800 0.056 0.000 1.057 78 F CA -0.965 57.081 58.000 0.077 0.000 0.957 78 F CB 0.892 39.950 39.000 0.096 0.000 1.278 78 F HN 0.175 nan 8.300 nan 0.000 0.484 79 D N 0.836 121.380 120.400 0.239 0.000 2.382 79 D HA 0.091 4.731 4.640 -0.000 0.000 0.240 79 D C 0.864 177.248 176.300 0.140 0.000 1.146 79 D CA 0.036 54.124 54.000 0.147 0.000 0.897 79 D CB 0.992 41.864 40.800 0.119 0.000 1.197 79 D HN 0.387 nan 8.370 nan 0.000 0.432 80 K N 0.690 121.144 120.400 0.090 0.000 2.063 80 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 80 K C 1.806 178.441 176.600 0.060 0.000 1.048 80 K CA 0.401 56.726 56.287 0.065 0.000 0.928 80 K CB -0.779 31.748 32.500 0.045 0.000 0.713 80 K HN 0.232 nan 8.250 nan 0.000 0.442 81 V N 2.054 122.007 119.914 0.065 0.000 2.546 81 V HA -0.276 3.844 4.120 -0.000 0.000 0.254 81 V C 2.057 178.196 176.094 0.075 0.000 1.076 81 V CA 2.694 65.029 62.300 0.059 0.000 1.087 81 V CB -0.841 31.015 31.823 0.056 0.000 0.674 81 V HN 0.713 nan 8.190 nan 0.000 0.470 82 T N -2.903 111.718 114.554 0.113 0.000 3.023 82 T HA 0.159 4.509 4.350 -0.000 0.000 0.266 82 T C 1.757 176.494 174.700 0.062 0.000 1.093 82 T CA 1.126 63.320 62.100 0.156 0.000 1.129 82 T CB -0.119 68.919 68.868 0.284 0.000 0.899 82 T HN 1.526 nan 8.240 nan 0.000 0.491 83 G N 1.532 110.340 108.800 0.013 0.000 2.155 83 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.257 83 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.257 83 G C 0.035 174.836 174.900 -0.165 0.000 0.983 83 G CA 0.343 45.412 45.100 -0.051 0.000 0.676 83 G HN 0.506 nan 8.290 nan 0.000 0.528 84 M N 0.989 120.442 119.600 -0.244 0.000 2.233 84 M HA 0.545 5.025 4.480 -0.000 0.000 0.355 84 M C 1.074 177.200 176.300 -0.290 0.000 1.191 84 M CA -0.748 54.219 55.300 -0.556 0.000 1.101 84 M CB 0.735 32.677 32.600 -1.097 0.000 1.592 84 M HN 0.256 nan 8.290 nan 0.000 0.461 85 G N 1.848 110.499 108.800 -0.248 0.000 2.528 85 G HA2 0.477 4.437 3.960 -0.000 0.000 0.289 85 G HA3 0.477 4.437 3.960 -0.000 0.000 0.289 85 G C -0.410 174.586 174.900 0.160 0.000 1.192 85 G CA -0.620 44.473 45.100 -0.011 0.000 0.921 85 G HN 0.536 nan 8.290 nan 0.000 0.512 86 V N 0.724 120.730 119.914 0.154 0.000 2.673 86 V HA 0.036 4.156 4.120 -0.000 0.000 0.303 86 V C 0.952 177.124 176.094 0.131 0.000 1.046 86 V CA 0.407 62.816 62.300 0.182 0.000 1.126 86 V CB 0.726 32.615 31.823 0.111 0.000 0.934 86 V HN 0.639 nan 8.190 nan 0.000 0.487 87 R N 4.040 124.612 120.500 0.120 0.000 3.657 87 R HA 0.202 4.542 4.340 -0.000 0.000 0.220 87 R C 0.027 176.335 176.300 0.012 0.000 1.548 87 R CA -0.360 55.743 56.100 0.006 0.000 1.465 87 R CB -0.301 29.958 30.300 -0.068 0.000 1.330 87 R HN 0.655 nan 8.270 nan 0.000 0.707 88 N N 0.644 119.354 118.700 0.017 0.000 2.412 88 N HA -0.052 4.688 4.740 -0.000 0.000 0.254 88 N C 1.279 176.788 175.510 -0.000 0.000 1.232 88 N CA 1.562 54.619 53.050 0.011 0.000 0.880 88 N CB 1.212 39.706 38.487 0.012 0.000 1.076 88 N HN 0.752 nan 8.380 nan 0.000 0.458 89 G N 0.899 109.698 108.800 -0.002 0.000 2.217 89 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.246 89 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.246 89 G C 1.006 175.901 174.900 -0.008 0.000 0.990 89 G CA 0.702 45.799 45.100 -0.005 0.000 0.627 89 G HN 0.600 nan 8.290 nan 0.000 0.522 90 T N 0.026 114.575 114.554 -0.010 0.000 2.962 90 T HA 0.021 4.371 4.350 -0.000 0.000 0.270 90 T C 1.859 176.551 174.700 -0.014 0.000 1.088 90 T CA 1.942 64.035 62.100 -0.012 0.000 1.127 90 T CB -0.306 68.556 68.868 -0.009 0.000 0.883 90 T HN 0.441 nan 8.240 nan 0.000 0.493 91 D N 0.546 120.937 120.400 -0.015 0.000 2.194 91 D HA 0.006 4.646 4.640 -0.000 0.000 0.204 91 D C 2.215 178.504 176.300 -0.019 0.000 0.964 91 D CA 0.667 54.654 54.000 -0.023 0.000 0.846 91 D CB 0.037 40.822 40.800 -0.026 0.000 0.962 91 D HN 0.408 nan 8.370 nan 0.000 0.490 92 K N 0.748 121.141 120.400 -0.012 0.000 2.057 92 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 92 K C 1.527 178.127 176.600 -0.001 0.000 1.050 92 K CA 0.899 57.183 56.287 -0.006 0.000 0.935 92 K CB 0.079 32.577 32.500 -0.003 0.000 0.715 92 K HN 0.064 nan 8.250 nan 0.000 0.439 93 D N 0.634 121.031 120.400 -0.004 0.000 2.084 93 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 93 D C 1.834 178.131 176.300 -0.004 0.000 0.990 93 D CA 1.342 55.340 54.000 -0.004 0.000 0.826 93 D CB -0.293 40.501 40.800 -0.010 0.000 0.971 93 D HN 0.158 nan 8.370 nan 0.000 0.453 94 A N 0.911 123.724 122.820 -0.012 0.000 1.917 94 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 94 A C 2.126 179.729 177.584 0.032 0.000 1.182 94 A CA 2.064 54.095 52.037 -0.010 0.000 0.633 94 A CB -0.650 18.333 19.000 -0.028 0.000 0.819 94 A HN 0.300 nan 8.150 nan 0.000 0.448 95 E N -0.595 119.617 120.200 0.019 0.000 2.072 95 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 95 E C 2.201 178.864 176.600 0.104 0.000 0.982 95 E CA 0.797 57.226 56.400 0.048 0.000 0.803 95 E CB -0.219 29.482 29.700 0.001 0.000 0.755 95 E HN 0.556 nan 8.360 nan 0.000 0.453 96 A N 0.986 123.843 122.820 0.062 0.000 1.902 96 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 96 A C 2.164 179.796 177.584 0.080 0.000 1.181 96 A CA 0.978 53.051 52.037 0.061 0.000 0.623 96 A CB -0.634 18.387 19.000 0.035 0.000 0.818 96 A HN 0.279 nan 8.150 nan 0.000 0.443 97 L N -2.169 119.092 121.223 0.063 0.000 2.046 97 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 97 L C 2.465 179.389 176.870 0.091 0.000 1.077 97 L CA 1.620 56.489 54.840 0.049 0.000 0.747 97 L CB -0.504 41.500 42.059 -0.092 0.000 0.896 97 L HN 0.506 nan 8.230 nan 0.000 0.432 98 F N 0.942 120.871 119.950 -0.035 0.000 2.095 98 F HA -0.270 4.256 4.527 -0.000 0.000 0.298 98 F C 2.505 178.325 175.800 0.033 0.000 1.104 98 F CA 1.728 59.714 58.000 -0.023 0.000 1.232 98 F CB -0.096 38.877 39.000 -0.045 0.000 0.987 98 F HN -0.111 nan 8.300 nan 0.000 0.475 99 K N -0.598 119.898 120.400 0.160 0.000 2.025 99 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 99 K C 2.226 178.822 176.600 -0.005 0.000 1.049 99 K CA 1.531 57.861 56.287 0.071 0.000 0.933 99 K CB -0.844 31.720 32.500 0.106 0.000 0.714 99 K HN 0.334 nan 8.250 nan 0.000 0.438 100 C N 0.461 119.779 119.300 0.030 0.000 2.413 100 C HA -0.121 4.339 4.460 -0.000 0.000 0.278 100 C C 2.469 177.410 174.990 -0.081 0.000 1.224 100 C CA 0.673 59.678 59.018 -0.023 0.000 1.732 100 C CB -0.982 26.756 27.740 -0.004 0.000 2.050 100 C HN 0.350 nan 8.230 nan 0.000 0.463 101 F N 1.009 120.861 119.950 -0.163 0.000 2.269 101 F HA -0.082 4.445 4.527 0.000 0.000 0.301 101 F C 2.478 178.253 175.800 -0.041 0.000 1.082 101 F CA 1.548 59.488 58.000 -0.100 0.000 1.360 101 F CB -0.619 38.188 39.000 -0.321 0.000 1.041 101 F HN 0.113 nan 8.300 nan 0.000 0.512 102 R N 0.387 120.839 120.500 -0.080 0.000 2.066 102 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 102 R C 2.170 178.422 176.300 -0.080 0.000 1.131 102 R CA 1.905 57.903 56.100 -0.169 0.000 0.955 102 R CB -0.856 29.229 30.300 -0.359 0.000 0.851 102 R HN 0.056 nan 8.270 nan 0.000 0.432 103 S N 0.346 116.002 115.700 -0.073 0.000 2.419 103 S HA -0.033 4.437 4.470 -0.000 0.000 0.233 103 S C 1.686 176.235 174.600 -0.084 0.000 1.016 103 S CA 1.027 59.187 58.200 -0.066 0.000 0.974 103 S CB -0.171 62.993 63.200 -0.060 0.000 0.786 103 S HN 0.278 nan 8.310 nan 0.000 0.492 104 L N 0.205 121.369 121.223 -0.097 0.000 2.291 104 L HA 0.105 4.445 4.340 -0.000 0.000 0.214 104 L C 1.829 178.586 176.870 -0.188 0.000 1.120 104 L CA 0.832 55.589 54.840 -0.139 0.000 0.799 104 L CB -0.341 41.631 42.059 -0.145 0.000 0.925 104 L HN 0.546 nan 8.230 nan 0.000 0.446 105 G N -1.545 107.166 108.800 -0.149 0.000 2.164 105 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.154 105 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.154 105 G C -0.029 174.746 174.900 -0.208 0.000 1.014 105 G CA -0.778 44.212 45.100 -0.183 0.000 0.683 105 G HN 0.032 nan 8.290 nan 0.000 0.500 106 F N 1.810 121.715 119.950 -0.075 0.000 2.389 106 F HA 0.451 4.978 4.527 -0.000 0.000 0.337 106 F C 0.445 176.200 175.800 -0.076 0.000 1.112 106 F CA -0.402 57.566 58.000 -0.054 0.000 1.192 106 F CB 0.879 39.867 39.000 -0.020 0.000 1.185 106 F HN -0.078 nan 8.300 nan 0.000 0.552 107 D N 2.619 123.133 120.400 0.190 0.000 2.500 107 D HA 0.142 4.782 4.640 -0.000 0.000 0.219 107 D C -0.382 175.968 176.300 0.083 0.000 1.137 107 D CA 0.068 54.127 54.000 0.098 0.000 0.946 107 D CB 1.104 41.965 40.800 0.103 0.000 1.022 107 D HN 0.199 nan 8.370 nan 0.000 0.518 108 V N 2.586 122.489 119.914 -0.018 0.000 2.567 108 V HA 0.479 4.599 4.120 -0.000 0.000 0.289 108 V C -0.343 175.806 176.094 0.091 0.000 1.049 108 V CA -0.295 61.971 62.300 -0.057 0.000 0.969 108 V CB 1.061 32.717 31.823 -0.278 0.000 0.995 108 V HN 0.279 nan 8.190 nan 0.000 0.471 109 I N 5.839 126.445 120.570 0.060 0.000 2.647 109 I HA 0.488 4.658 4.170 -0.000 0.000 0.295 109 I C -0.970 175.016 176.117 -0.220 0.000 1.078 109 I CA -0.962 60.303 61.300 -0.057 0.000 1.048 109 I CB 2.309 40.216 38.000 -0.155 0.000 1.239 109 I HN 0.320 nan 8.210 nan 0.000 0.421 110 V N 5.758 125.478 119.914 -0.323 0.000 2.384 110 V HA 0.366 4.486 4.120 -0.000 0.000 0.287 110 V C -1.053 174.777 176.094 -0.440 0.000 1.020 110 V CA -0.651 61.480 62.300 -0.282 0.000 0.850 110 V CB 1.037 32.773 31.823 -0.145 0.000 0.987 110 V HN 0.408 nan 8.190 nan 0.000 0.436 111 Y N 3.348 123.646 120.300 -0.002 0.000 2.328 111 Y HA 0.490 5.040 4.550 0.000 0.000 0.337 111 Y C 0.694 176.578 175.900 -0.026 0.000 1.008 111 Y CA -0.715 57.380 58.100 -0.008 0.000 1.129 111 Y CB 1.105 39.571 38.460 0.009 0.000 1.185 111 Y HN 0.538 nan 8.280 nan 0.000 0.476 112 N N 2.880 121.627 118.700 0.078 0.000 2.456 112 N HA 0.118 4.858 4.740 -0.000 0.000 0.296 112 N C -1.103 174.400 175.510 -0.011 0.000 1.102 112 N CA -0.533 52.524 53.050 0.011 0.000 0.924 112 N CB 1.022 39.493 38.487 -0.026 0.000 1.186 112 N HN 0.671 nan 8.380 nan 0.000 0.492 113 D N 0.498 120.854 120.400 -0.073 0.000 2.971 113 D HA -0.166 4.474 4.640 -0.000 0.000 0.212 113 D C -0.323 175.924 176.300 -0.089 0.000 1.243 113 D CA 0.772 54.684 54.000 -0.147 0.000 0.781 113 D CB -0.950 39.762 40.800 -0.147 0.000 0.894 113 D HN 0.353 nan 8.370 nan 0.000 0.392 114 C N 1.485 120.748 119.300 -0.063 0.000 2.405 114 C HA 0.550 5.010 4.460 -0.000 0.000 0.365 114 C C 1.335 176.312 174.990 -0.022 0.000 1.233 114 C CA -0.727 58.279 59.018 -0.020 0.000 2.230 114 C CB 1.294 29.040 27.740 0.010 0.000 2.443 114 C HN 0.608 nan 8.230 nan 0.000 0.556 115 S N 0.825 116.522 115.700 -0.006 0.000 2.652 115 S HA 0.180 4.650 4.470 -0.000 0.000 0.270 115 S C 0.869 175.482 174.600 0.022 0.000 1.243 115 S CA -0.552 57.655 58.200 0.011 0.000 0.999 115 S CB 0.379 63.584 63.200 0.009 0.000 0.973 115 S HN 0.808 nan 8.310 nan 0.000 0.544 116 C N 0.825 120.144 119.300 0.032 0.000 2.425 116 C HA 0.008 4.468 4.460 -0.000 0.000 0.277 116 C C 3.129 178.134 174.990 0.024 0.000 1.280 116 C CA 1.070 60.106 59.018 0.031 0.000 1.744 116 C CB -2.095 25.657 27.740 0.020 0.000 1.989 116 C HN 0.986 nan 8.230 nan 0.000 0.491 117 A N 0.504 123.333 122.820 0.016 0.000 1.930 117 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 117 A C 2.080 179.664 177.584 0.000 0.000 1.175 117 A CA 2.116 54.159 52.037 0.010 0.000 0.627 117 A CB -0.450 18.553 19.000 0.005 0.000 0.815 117 A HN 0.495 nan 8.150 nan 0.000 0.443 118 K N 0.063 120.460 120.400 -0.005 0.000 2.002 118 K HA -0.045 4.275 4.320 -0.000 0.000 0.209 118 K C 1.946 178.522 176.600 -0.039 0.000 1.048 118 K CA 2.093 58.364 56.287 -0.027 0.000 0.930 118 K CB -0.517 31.971 32.500 -0.021 0.000 0.714 118 K HN 0.501 nan 8.250 nan 0.000 0.438 119 M N 0.211 119.807 119.600 -0.007 0.000 2.108 119 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 119 M C 2.217 178.540 176.300 0.038 0.000 1.066 119 M CA 1.503 56.812 55.300 0.014 0.000 1.107 119 M CB -0.353 32.280 32.600 0.055 0.000 1.356 119 M HN 0.140 nan 8.290 nan 0.000 0.406 120 Q N 0.447 120.277 119.800 0.050 0.000 2.050 120 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 120 Q C 1.601 177.610 176.000 0.014 0.000 0.980 120 Q CA 1.923 57.778 55.803 0.087 0.000 0.840 120 Q CB -0.544 28.245 28.738 0.085 0.000 0.898 120 Q HN 0.535 nan 8.270 nan 0.000 0.424 121 D N -0.441 119.941 120.400 -0.030 0.000 2.117 121 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 121 D C 1.850 178.083 176.300 -0.112 0.000 0.982 121 D CA 0.514 54.466 54.000 -0.080 0.000 0.828 121 D CB 0.026 40.788 40.800 -0.064 0.000 0.967 121 D HN 0.035 nan 8.370 nan 0.000 0.464 122 L N 0.311 121.465 121.223 -0.115 0.000 1.989 122 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 122 L C 2.312 179.154 176.870 -0.046 0.000 1.071 122 L CA 1.280 56.024 54.840 -0.160 0.000 0.749 122 L CB -0.798 41.089 42.059 -0.286 0.000 0.890 122 L HN 0.259 nan 8.230 nan 0.000 0.431 123 L N -0.614 120.637 121.223 0.046 0.000 2.046 123 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 123 L C 2.499 179.303 176.870 -0.110 0.000 1.077 123 L CA 1.632 56.595 54.840 0.204 0.000 0.747 123 L CB -1.140 41.174 42.059 0.424 0.000 0.896 123 L HN 0.413 nan 8.230 nan 0.000 0.432 124 K N -0.013 120.134 120.400 -0.421 0.000 2.009 124 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 124 K C 2.174 178.532 176.600 -0.404 0.000 1.049 124 K CA 1.258 57.074 56.287 -0.786 0.000 0.929 124 K CB 0.161 32.231 32.500 -0.717 0.000 0.714 124 K HN 0.046 nan 8.250 nan 0.000 0.440 125 K N 0.322 120.581 120.400 -0.234 0.000 2.032 125 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 125 K C 2.155 178.691 176.600 -0.106 0.000 1.048 125 K CA 1.477 57.678 56.287 -0.143 0.000 0.927 125 K CB -0.534 31.911 32.500 -0.092 0.000 0.712 125 K HN 0.297 nan 8.250 nan 0.000 0.441 126 A N 1.629 124.416 122.820 -0.055 0.000 1.972 126 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 126 A C 2.290 179.847 177.584 -0.046 0.000 1.169 126 A CA 2.278 54.345 52.037 0.050 0.000 0.635 126 A CB -0.587 18.547 19.000 0.224 0.000 0.810 126 A HN 0.457 nan 8.150 nan 0.000 0.446 127 S N -0.656 114.815 115.700 -0.381 0.000 2.481 127 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 127 S C 1.386 175.823 174.600 -0.272 0.000 0.996 127 S CA 1.241 59.047 58.200 -0.657 0.000 0.942 127 S CB -0.210 62.332 63.200 -1.098 0.000 0.768 127 S HN 0.638 nan 8.310 nan 0.000 0.520 128 E N 0.931 121.019 120.200 -0.187 0.000 2.478 128 E HA 0.170 4.520 4.350 -0.000 0.000 0.194 128 E C 0.621 177.180 176.600 -0.069 0.000 1.045 128 E CA -0.054 56.277 56.400 -0.115 0.000 0.868 128 E CB 0.231 29.860 29.700 -0.118 0.000 0.885 128 E HN 0.685 nan 8.360 nan 0.000 0.505 129 E N 0.616 120.777 120.200 -0.065 0.000 2.605 129 E HA 0.044 4.394 4.350 -0.000 0.000 0.255 129 E C -0.563 175.937 176.600 -0.166 0.000 1.369 129 E CA 0.015 56.333 56.400 -0.136 0.000 1.017 129 E CB 0.451 30.017 29.700 -0.223 0.000 1.086 129 E HN -0.082 nan 8.360 nan 0.000 0.605 130 D N -0.519 119.746 120.400 -0.224 0.000 2.392 130 D HA 0.111 4.751 4.640 -0.000 0.000 0.228 130 D C -0.353 175.814 176.300 -0.222 0.000 1.074 130 D CA -0.181 53.740 54.000 -0.131 0.000 0.838 130 D CB 0.435 41.201 40.800 -0.057 0.000 1.067 130 D HN 0.375 nan 8.370 nan 0.000 0.511 131 H N 2.686 121.778 119.070 0.037 0.000 2.505 131 H HA 0.081 4.637 4.556 -0.000 0.000 0.289 131 H C 1.157 176.518 175.328 0.054 0.000 1.052 131 H CA 0.119 56.195 56.048 0.047 0.000 1.156 131 H CB 0.484 30.271 29.762 0.042 0.000 1.507 131 H HN 0.414 nan 8.280 nan 0.000 0.548 132 T N 1.049 115.691 114.554 0.146 0.000 2.737 132 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 132 T C 1.644 176.501 174.700 0.262 0.000 1.040 132 T CA 1.195 63.400 62.100 0.175 0.000 1.142 132 T CB 0.046 68.988 68.868 0.123 0.000 0.861 132 T HN 0.463 nan 8.240 nan 0.000 0.456 133 N N 1.037 119.864 118.700 0.212 0.000 2.270 133 N HA 0.329 5.069 4.740 -0.000 0.000 0.198 133 N C 0.014 175.687 175.510 0.271 0.000 1.117 133 N CA -0.042 53.183 53.050 0.291 0.000 0.845 133 N CB 0.320 38.906 38.487 0.165 0.000 0.980 133 N HN 0.375 nan 8.380 nan 0.000 0.486 134 A N -0.066 122.814 122.820 0.100 0.000 2.306 134 A HA 0.702 5.022 4.320 -0.000 0.000 0.314 134 A C 1.083 178.324 177.584 -0.571 0.000 1.164 134 A CA -0.379 51.621 52.037 -0.061 0.000 0.822 134 A CB 1.019 20.093 19.000 0.124 0.000 1.130 134 A HN 0.153 nan 8.150 nan 0.000 0.496 135 A N 0.832 123.337 122.820 -0.526 0.000 1.970 135 A HA 0.330 4.650 4.320 -0.000 0.000 0.216 135 A C 1.157 178.493 177.584 -0.414 0.000 1.170 135 A CA 1.622 53.223 52.037 -0.727 0.000 0.645 135 A CB -0.983 17.848 19.000 -0.280 0.000 0.816 135 A HN 2.106 nan 8.150 nan 0.000 0.447 136 C N -5.440 113.746 119.300 -0.191 0.000 3.260 136 C HA 0.773 5.233 4.460 -0.000 0.000 0.366 136 C C -1.164 173.909 174.990 0.137 0.000 1.537 136 C CA -1.302 57.678 59.018 -0.064 0.000 1.160 136 C CB 0.480 28.176 27.740 -0.073 0.000 1.760 136 C HN 0.657 nan 8.230 nan 0.000 0.432 137 F N 1.099 121.026 119.950 -0.040 0.000 2.588 137 F HA 0.861 5.388 4.527 0.000 0.000 0.314 137 F C -0.316 175.388 175.800 -0.160 0.000 1.069 137 F CA 0.176 58.137 58.000 -0.065 0.000 0.931 137 F CB 1.864 40.726 39.000 -0.229 0.000 1.260 137 F HN 1.364 nan 8.300 nan 0.000 0.465 138 A N 3.156 125.128 122.820 -1.414 0.000 2.520 138 A HA 0.730 5.050 4.320 -0.000 0.000 0.298 138 A C -1.859 174.827 177.584 -1.495 0.000 1.051 138 A CA -0.606 50.714 52.037 -1.194 0.000 0.690 138 A CB 1.160 19.625 19.000 -0.892 0.000 1.281 138 A HN 1.172 nan 8.150 nan 0.000 0.402 139 C N 2.866 121.524 119.300 -1.069 0.000 2.686 139 C HA 0.797 5.257 4.460 -0.000 0.000 0.318 139 C C -1.361 173.434 174.990 -0.324 0.000 1.160 139 C CA -0.546 58.067 59.018 -0.674 0.000 1.396 139 C CB -0.138 27.284 27.740 -0.530 0.000 1.924 139 C HN 0.713 nan 8.230 nan 0.000 0.471 140 I N 6.296 126.705 120.570 -0.268 0.000 2.418 140 I HA 0.416 4.586 4.170 -0.000 0.000 0.287 140 I C -0.675 175.416 176.117 -0.043 0.000 1.008 140 I CA -0.414 60.783 61.300 -0.171 0.000 1.104 140 I CB 1.469 39.227 38.000 -0.404 0.000 1.264 140 I HN 0.461 nan 8.210 nan 0.000 0.438 141 L N 7.349 128.599 121.223 0.045 0.000 2.287 141 L HA 0.553 4.893 4.340 -0.000 0.000 0.287 141 L C -0.749 176.156 176.870 0.060 0.000 1.022 141 L CA -0.534 54.349 54.840 0.073 0.000 0.814 141 L CB 1.341 43.471 42.059 0.118 0.000 1.217 141 L HN 0.427 nan 8.230 nan 0.000 0.420 142 L N 3.447 124.700 121.223 0.050 0.000 2.316 142 L HA 0.672 5.012 4.340 -0.000 0.000 0.280 142 L C -0.090 176.824 176.870 0.073 0.000 1.006 142 L CA -0.006 54.858 54.840 0.040 0.000 0.836 142 L CB 1.614 43.679 42.059 0.010 0.000 1.221 142 L HN 0.675 nan 8.230 nan 0.000 0.418 143 S N 0.516 116.268 115.700 0.086 0.000 2.694 143 S HA 0.431 4.901 4.470 -0.000 0.000 0.273 143 S C -1.268 173.365 174.600 0.055 0.000 1.180 143 S CA -0.712 57.587 58.200 0.166 0.000 0.864 143 S CB 1.161 64.535 63.200 0.290 0.000 1.198 143 S HN 0.588 nan 8.310 nan 0.000 0.499 144 H N 0.012 119.153 119.070 0.117 0.000 2.547 144 H HA 0.645 5.201 4.556 -0.000 0.000 0.362 144 H C 0.576 175.958 175.328 0.090 0.000 1.181 144 H CA 0.897 56.858 56.048 -0.145 0.000 1.376 144 H CB 1.087 30.408 29.762 -0.734 0.000 1.488 144 H HN 0.926 nan 8.280 nan 0.000 0.583 145 G N 0.467 109.410 108.800 0.238 0.000 2.523 145 G HA2 0.426 4.386 3.960 -0.000 0.000 0.291 145 G HA3 0.426 4.386 3.960 -0.000 0.000 0.291 145 G C -1.472 173.562 174.900 0.223 0.000 1.450 145 G CA -0.707 44.581 45.100 0.312 0.000 0.790 145 G HN 0.514 nan 8.290 nan 0.000 0.496 146 E N -0.500 119.813 120.200 0.188 0.000 2.408 146 E HA 0.367 4.717 4.350 -0.000 0.000 0.275 146 E C -1.050 175.591 176.600 0.068 0.000 0.935 146 E CA -1.069 55.401 56.400 0.117 0.000 0.775 146 E CB 2.668 32.443 29.700 0.126 0.000 1.277 146 E HN 0.542 nan 8.360 nan 0.000 0.455 147 E N 1.336 121.562 120.200 0.044 0.000 3.379 147 E HA -0.237 4.113 4.350 -0.000 0.000 0.257 147 E C -0.540 176.069 176.600 0.015 0.000 0.882 147 E CA 1.446 57.861 56.400 0.025 0.000 0.962 147 E CB -0.524 29.185 29.700 0.016 0.000 0.900 147 E HN 0.679 nan 8.360 nan 0.000 0.560 148 N N -0.078 118.627 118.700 0.008 0.000 2.955 148 N HA -0.264 4.476 4.740 -0.000 0.000 0.230 148 N C -0.473 175.033 175.510 -0.006 0.000 0.891 148 N CA 1.247 54.294 53.050 -0.006 0.000 1.002 148 N CB -1.181 37.297 38.487 -0.014 0.000 1.063 148 N HN 0.435 nan 8.380 nan 0.000 0.601 149 V N -2.674 117.246 119.914 0.009 0.000 3.102 149 V HA 0.857 4.977 4.120 -0.000 0.000 0.312 149 V C -0.221 175.904 176.094 0.052 0.000 1.135 149 V CA -1.017 61.286 62.300 0.004 0.000 1.022 149 V CB 2.668 34.469 31.823 -0.037 0.000 1.056 149 V HN 0.127 nan 8.190 nan 0.000 0.436 150 I N 0.655 121.257 120.570 0.054 0.000 2.865 150 I HA 0.608 4.778 4.170 -0.000 0.000 0.302 150 I C -1.577 174.635 176.117 0.160 0.000 1.140 150 I CA -0.945 60.447 61.300 0.153 0.000 1.021 150 I CB 2.547 40.633 38.000 0.143 0.000 1.233 150 I HN 0.799 nan 8.210 nan 0.000 0.427 151 Y N 3.496 123.902 120.300 0.176 0.000 2.304 151 Y HA 0.550 5.099 4.550 -0.000 0.000 0.328 151 Y C 0.856 176.939 175.900 0.306 0.000 1.123 151 Y CA 0.148 58.402 58.100 0.258 0.000 1.218 151 Y CB 1.593 40.258 38.460 0.342 0.000 1.207 151 Y HN 0.565 nan 8.280 nan 0.000 0.495 152 G N 1.957 110.959 108.800 0.338 0.000 2.568 152 G HA2 0.242 4.202 3.960 -0.000 0.000 0.293 152 G HA3 0.242 4.202 3.960 -0.000 0.000 0.293 152 G C 0.364 175.408 174.900 0.240 0.000 1.347 152 G CA -0.749 44.471 45.100 0.201 0.000 1.039 152 G HN 0.732 nan 8.290 nan 0.000 0.523 153 K N -1.327 119.086 120.400 0.021 0.000 2.296 153 K HA 0.005 4.325 4.320 -0.000 0.000 0.200 153 K C 0.776 177.482 176.600 0.177 0.000 1.048 153 K CA 1.601 57.859 56.287 -0.049 0.000 0.966 153 K CB 0.133 32.536 32.500 -0.162 0.000 0.754 153 K HN 0.389 nan 8.250 nan 0.000 0.466 154 D N -0.068 120.418 120.400 0.144 0.000 2.398 154 D HA 0.212 4.852 4.640 -0.000 0.000 0.210 154 D C 0.733 177.110 176.300 0.127 0.000 1.094 154 D CA 0.170 54.246 54.000 0.127 0.000 0.839 154 D CB 0.878 41.718 40.800 0.067 0.000 0.963 154 D HN 0.344 nan 8.370 nan 0.000 0.506 155 G N -0.656 108.238 108.800 0.157 0.000 2.367 155 G HA2 0.370 4.330 3.960 -0.000 0.000 0.272 155 G HA3 0.370 4.330 3.960 -0.000 0.000 0.272 155 G C -1.424 173.360 174.900 -0.193 0.000 1.271 155 G CA -0.307 44.798 45.100 0.009 0.000 0.893 155 G HN 0.608 nan 8.290 nan 0.000 0.485 156 V N -2.279 117.432 119.914 -0.338 0.000 2.769 156 V HA 0.956 5.076 4.120 -0.000 0.000 0.312 156 V C -0.170 175.831 176.094 -0.156 0.000 1.058 156 V CA 0.254 62.321 62.300 -0.390 0.000 0.952 156 V CB 1.650 33.153 31.823 -0.534 0.000 1.019 156 V HN 1.613 nan 8.190 nan 0.000 0.445 157 T N 3.578 118.077 114.554 -0.092 0.000 2.952 157 T HA 0.619 4.969 4.350 -0.000 0.000 0.305 157 T C -3.107 171.577 174.700 -0.027 0.000 1.064 157 T CA -1.439 60.638 62.100 -0.038 0.000 1.008 157 T CB 2.083 70.952 68.868 0.003 0.000 1.078 157 T HN 0.771 nan 8.240 nan 0.000 0.459 158 P HA 0.261 nan 4.420 nan 0.000 0.267 158 P C 0.850 178.133 177.300 -0.028 0.000 1.205 158 P CA -0.042 63.039 63.100 -0.033 0.000 0.765 158 P CB 0.357 32.032 31.700 -0.041 0.000 0.828 159 I N 2.070 122.621 120.570 -0.031 0.000 2.394 159 I HA -0.205 3.965 4.170 -0.000 0.000 0.251 159 I C 2.229 178.288 176.117 -0.097 0.000 1.136 159 I CA 1.215 62.487 61.300 -0.045 0.000 1.425 159 I CB -0.249 37.725 38.000 -0.043 0.000 1.079 159 I HN 0.397 nan 8.210 nan 0.000 0.425 160 K N 0.943 121.285 120.400 -0.096 0.000 2.097 160 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 160 K C 1.504 178.026 176.600 -0.130 0.000 1.050 160 K CA 1.462 57.676 56.287 -0.121 0.000 0.938 160 K CB -0.381 32.062 32.500 -0.094 0.000 0.718 160 K HN 0.294 nan 8.250 nan 0.000 0.442 161 D N 0.580 120.915 120.400 -0.109 0.000 2.263 161 D HA -0.118 4.522 4.640 -0.000 0.000 0.208 161 D C 1.945 178.154 176.300 -0.150 0.000 0.971 161 D CA 0.610 54.521 54.000 -0.149 0.000 0.867 161 D CB 0.210 40.956 40.800 -0.090 0.000 0.929 161 D HN 0.206 nan 8.370 nan 0.000 0.492 162 L N 0.545 121.751 121.223 -0.030 0.000 2.068 162 L HA -0.094 4.246 4.340 -0.000 0.000 0.204 162 L C 2.694 179.677 176.870 0.187 0.000 1.076 162 L CA 1.416 56.334 54.840 0.131 0.000 0.753 162 L CB -0.504 41.625 42.059 0.117 0.000 0.910 162 L HN 0.078 nan 8.230 nan 0.000 0.439 163 T N -3.107 111.392 114.554 -0.091 0.000 3.043 163 T HA 0.060 4.410 4.350 -0.000 0.000 0.263 163 T C 1.914 176.651 174.700 0.061 0.000 1.094 163 T CA 0.608 62.569 62.100 -0.231 0.000 1.127 163 T CB -0.128 68.238 68.868 -0.836 0.000 0.905 163 T HN 0.231 nan 8.240 nan 0.000 0.490 164 A N 2.051 124.833 122.820 -0.064 0.000 1.948 164 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 164 A C 2.170 179.745 177.584 -0.015 0.000 1.177 164 A CA 1.572 53.562 52.037 -0.078 0.000 0.636 164 A CB -1.197 17.693 19.000 -0.184 0.000 0.815 164 A HN 0.679 nan 8.150 nan 0.000 0.449 165 H N -1.842 117.266 119.070 0.065 0.000 2.518 165 H HA -0.138 4.418 4.556 -0.000 0.000 0.294 165 H C 0.632 175.755 175.328 -0.341 0.000 1.083 165 H CA 1.288 57.246 56.048 -0.150 0.000 1.264 165 H CB -0.237 29.364 29.762 -0.269 0.000 1.370 165 H HN 0.643 nan 8.280 nan 0.000 0.560 166 F N 0.050 120.048 119.950 0.079 0.000 2.653 166 F HA 0.215 4.742 4.527 0.000 0.000 0.304 166 F C 1.215 177.028 175.800 0.022 0.000 1.092 166 F CA -0.440 57.579 58.000 0.031 0.000 1.279 166 F CB 0.184 39.228 39.000 0.073 0.000 1.044 166 F HN -0.216 nan 8.300 nan 0.000 0.564 167 R N 0.162 120.744 120.500 0.136 0.000 2.756 167 R HA 0.090 4.430 4.340 -0.000 0.000 0.264 167 R C 1.816 178.154 176.300 0.063 0.000 1.026 167 R CA 0.529 56.679 56.100 0.083 0.000 1.121 167 R CB 0.083 30.405 30.300 0.036 0.000 0.999 167 R HN 0.345 nan 8.270 nan 0.000 0.449 168 G N 1.774 110.610 108.800 0.060 0.000 2.469 168 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.219 168 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.219 168 G C 0.840 175.759 174.900 0.032 0.000 1.150 168 G CA 1.182 46.313 45.100 0.051 0.000 0.763 168 G HN 0.862 nan 8.290 nan 0.000 0.561 169 D N -0.149 120.265 120.400 0.023 0.000 2.352 169 D HA -0.012 4.628 4.640 -0.000 0.000 0.232 169 D C 1.684 177.985 176.300 0.002 0.000 1.055 169 D CA 0.210 54.218 54.000 0.013 0.000 0.891 169 D CB -0.158 40.648 40.800 0.009 0.000 0.897 169 D HN 0.393 nan 8.370 nan 0.000 0.529 170 R N -1.085 119.413 120.500 -0.003 0.000 2.549 170 R HA 0.243 4.583 4.340 -0.000 0.000 0.361 170 R C -0.395 175.869 176.300 -0.060 0.000 0.969 170 R CA -0.177 55.907 56.100 -0.026 0.000 1.158 170 R CB 0.750 31.035 30.300 -0.025 0.000 1.456 170 R HN 0.099 nan 8.270 nan 0.000 0.540 171 C N 1.713 120.991 119.300 -0.036 0.000 3.238 171 C HA 0.239 4.698 4.460 -0.000 0.000 0.308 171 C C 1.032 176.027 174.990 0.009 0.000 0.971 171 C CA -0.698 58.292 59.018 -0.046 0.000 1.207 171 C CB 0.164 27.839 27.740 -0.109 0.000 1.696 171 C HN 0.250 nan 8.230 nan 0.000 0.609 172 K N 0.845 121.256 120.400 0.020 0.000 2.113 172 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 172 K C 1.911 178.548 176.600 0.061 0.000 1.047 172 K CA 2.191 58.501 56.287 0.039 0.000 0.928 172 K CB -0.482 32.038 32.500 0.035 0.000 0.716 172 K HN 0.899 nan 8.250 nan 0.000 0.446 173 T N -1.088 113.513 114.554 0.078 0.000 3.113 173 T HA 0.020 4.370 4.350 -0.000 0.000 0.263 173 T C 1.682 176.447 174.700 0.109 0.000 1.143 173 T CA 0.546 62.716 62.100 0.117 0.000 1.090 173 T CB -0.030 68.935 68.868 0.163 0.000 0.922 173 T HN 0.082 nan 8.240 nan 0.000 0.521 174 L N -0.116 121.140 121.223 0.054 0.000 2.858 174 L HA 0.450 4.790 4.340 -0.000 0.000 0.251 174 L C 0.214 177.110 176.870 0.042 0.000 1.149 174 L CA -0.559 54.286 54.840 0.008 0.000 0.955 174 L CB 0.461 42.484 42.059 -0.060 0.000 1.289 174 L HN 0.232 nan 8.230 nan 0.000 0.542 175 L N 1.518 122.778 121.223 0.063 0.000 2.513 175 L HA 0.009 4.349 4.340 -0.000 0.000 0.272 175 L C 0.948 177.876 176.870 0.097 0.000 1.187 175 L CA 1.004 55.890 54.840 0.076 0.000 0.895 175 L CB -0.343 41.758 42.059 0.070 0.000 1.147 175 L HN 0.301 nan 8.230 nan 0.000 0.483 176 E N 1.145 121.416 120.200 0.118 0.000 3.927 176 E HA -0.235 4.115 4.350 -0.000 0.000 0.330 176 E C -0.382 176.347 176.600 0.215 0.000 0.751 176 E CA 0.728 57.232 56.400 0.174 0.000 1.254 176 E CB -1.036 28.756 29.700 0.154 0.000 1.643 176 E HN 0.677 nan 8.360 nan 0.000 0.430 177 K N 1.130 121.584 120.400 0.091 0.000 2.259 177 K HA 0.386 4.706 4.320 -0.000 0.000 0.252 177 K C -2.554 173.947 176.600 -0.165 0.000 0.936 177 K CA -2.039 54.217 56.287 -0.052 0.000 0.810 177 K CB 1.815 34.257 32.500 -0.095 0.000 1.143 177 K HN -0.160 nan 8.250 nan 0.000 0.427 178 P HA 0.061 nan 4.420 nan 0.000 0.271 178 P C -1.254 175.967 177.300 -0.131 0.000 1.216 178 P CA -0.145 62.722 63.100 -0.388 0.000 0.771 178 P CB 0.599 31.907 31.700 -0.654 0.000 0.864 179 K N 3.265 123.644 120.400 -0.035 0.000 2.425 179 K HA 0.454 4.774 4.320 -0.000 0.000 0.259 179 K C -0.435 176.150 176.600 -0.026 0.000 0.978 179 K CA -0.407 55.900 56.287 0.032 0.000 0.883 179 K CB 0.934 33.539 32.500 0.174 0.000 1.110 179 K HN 0.411 nan 8.250 nan 0.000 0.436 180 L N 4.004 125.088 121.223 -0.232 0.000 2.307 180 L HA 0.564 4.904 4.340 -0.000 0.000 0.284 180 L C -0.820 175.714 176.870 -0.559 0.000 1.023 180 L CA -0.803 53.872 54.840 -0.275 0.000 0.810 180 L CB 0.591 42.583 42.059 -0.112 0.000 1.231 180 L HN 0.410 nan 8.230 nan 0.000 0.423 181 F N 2.648 122.417 119.950 -0.303 0.000 2.507 181 F HA 0.513 5.040 4.527 0.000 0.000 0.328 181 F C -0.487 175.132 175.800 -0.301 0.000 1.136 181 F CA -0.420 57.463 58.000 -0.196 0.000 0.930 181 F CB 1.470 40.390 39.000 -0.133 0.000 1.166 181 F HN 0.140 nan 8.300 nan 0.000 0.436 182 F N 4.451 124.398 119.950 -0.005 0.000 2.426 182 F HA 0.639 5.166 4.527 -0.000 0.000 0.348 182 F C -0.459 175.344 175.800 0.005 0.000 1.124 182 F CA -0.989 57.005 58.000 -0.009 0.000 1.008 182 F CB 1.247 40.203 39.000 -0.073 0.000 1.139 182 F HN 0.123 nan 8.300 nan 0.000 0.452 183 I N 2.802 123.470 120.570 0.164 0.000 2.436 183 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 183 I C -0.658 175.516 176.117 0.095 0.000 1.010 183 I CA -0.665 60.706 61.300 0.117 0.000 1.098 183 I CB 1.888 39.941 38.000 0.089 0.000 1.266 183 I HN 0.423 nan 8.210 nan 0.000 0.434 184 Q N 6.268 126.115 119.800 0.078 0.000 2.462 184 Q HA 0.869 5.209 4.340 -0.000 0.000 0.247 184 Q C -1.417 174.612 176.000 0.048 0.000 1.044 184 Q CA -0.344 55.493 55.803 0.056 0.000 0.803 184 Q CB 1.264 30.026 28.738 0.039 0.000 1.190 184 Q HN 0.788 nan 8.270 nan 0.000 0.507 185 A N 1.778 124.628 122.820 0.051 0.000 2.586 185 A HA 0.669 4.989 4.320 -0.000 0.000 0.290 185 A C -0.933 176.684 177.584 0.054 0.000 1.086 185 A CA -0.713 51.358 52.037 0.057 0.000 0.665 185 A CB 0.591 19.646 19.000 0.092 0.000 1.279 185 A HN 0.663 nan 8.150 nan 0.000 0.423 186 C N -0.272 119.066 119.300 0.063 0.000 2.500 186 C HA 0.640 5.100 4.460 -0.000 0.000 0.367 186 C C 1.380 176.405 174.990 0.059 0.000 1.283 186 C CA -0.310 58.740 59.018 0.053 0.000 2.456 186 C CB 0.374 28.145 27.740 0.050 0.000 2.457 186 C HN 0.828 nan 8.230 nan 0.000 0.632 187 R N 0.662 121.188 120.500 0.043 0.000 2.590 187 R HA 0.435 4.775 4.340 -0.000 0.000 0.410 187 R C 0.336 176.654 176.300 0.030 0.000 1.010 187 R CA 0.213 56.336 56.100 0.039 0.000 1.155 187 R CB 0.714 31.031 30.300 0.029 0.000 1.455 187 R HN 1.003 nan 8.270 nan 0.000 0.567 188 G N -0.232 108.586 108.800 0.031 0.000 2.345 188 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.285 188 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.285 188 G C 0.058 174.968 174.900 0.017 0.000 1.297 188 G CA -0.034 45.079 45.100 0.022 0.000 0.875 188 G HN -0.043 nan 8.290 nan 0.000 0.506 189 T N -1.964 112.596 114.554 0.010 0.000 3.043 189 T HA 0.371 4.721 4.350 -0.000 0.000 0.272 189 T C 0.409 175.111 174.700 0.004 0.000 0.990 189 T CA 0.348 62.451 62.100 0.005 0.000 0.897 189 T CB 0.351 69.220 68.868 0.001 0.000 1.111 189 T HN 0.507 nan 8.240 nan 0.000 0.529 190 E N 1.483 121.686 120.200 0.006 0.000 2.392 190 E HA 0.371 4.721 4.350 -0.000 0.000 0.264 190 E C -1.047 175.556 176.600 0.005 0.000 1.024 190 E CA -0.352 56.051 56.400 0.005 0.000 0.903 190 E CB 0.650 30.353 29.700 0.005 0.000 0.963 190 E HN 0.171 nan 8.360 nan 0.000 0.432 191 L N 2.551 123.776 121.223 0.004 0.000 2.325 191 L HA 0.208 4.548 4.340 -0.000 0.000 0.278 191 L C 0.131 177.004 176.870 0.005 0.000 1.023 191 L CA -0.170 54.673 54.840 0.004 0.000 0.811 191 L CB 1.338 43.398 42.059 0.003 0.000 1.249 191 L HN 0.423 nan 8.230 nan 0.000 0.431 192 D N 1.261 121.665 120.400 0.006 0.000 2.313 192 D HA 0.111 4.751 4.640 -0.000 0.000 0.239 192 D C -0.134 176.169 176.300 0.005 0.000 1.142 192 D CA -0.064 53.940 54.000 0.006 0.000 0.847 192 D CB 1.367 42.172 40.800 0.007 0.000 1.082 192 D HN 0.569 nan 8.370 nan 0.000 0.480 193 D N 1.652 122.054 120.400 0.004 0.000 2.249 193 D HA 0.161 4.800 4.640 -0.000 0.000 0.205 193 D C 1.249 177.552 176.300 0.004 0.000 0.962 193 D CA 0.644 54.646 54.000 0.004 0.000 0.860 193 D CB 0.165 40.966 40.800 0.003 0.000 0.955 193 D HN 0.653 nan 8.370 nan 0.000 0.505 194 G N 0.038 108.840 108.800 0.004 0.000 2.757 194 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.638 194 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.638 194 G C -1.017 173.885 174.900 0.004 0.000 1.344 194 G CA -0.414 44.689 45.100 0.004 0.000 0.855 194 G HN 0.301 nan 8.290 nan 0.000 0.537 195 I N -0.362 120.210 120.570 0.004 0.000 2.842 195 I HA 0.628 4.798 4.170 -0.000 0.000 0.297 195 I C -0.123 175.996 176.117 0.003 0.000 1.380 195 I CA 1.038 62.340 61.300 0.003 0.000 1.018 195 I CB 2.041 40.043 38.000 0.003 0.000 1.311 195 I HN 2.417 nan 8.210 nan 0.000 0.439 196 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