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 1biu_1_B DATA FIRST_RESID 56 DATA SEQUENCE CSPGIWQLDC THLEGKVILV AVHVASGYIE AEVIPAETGQ ETAYFLLKLA DATA SEQUENCE GRWPVKTVHT DNGSNFTSTT VKAACEWGGI KQEFGXXXXX XXXGVIESMN DATA SEQUENCE KELKKIIGQV RDQAEHLKTA VQMAVFIHNK KRKGGIGGYS AGERIVDIIA DATA SEQUENCE TDIQ 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 56 C HA 0.000 nan 4.460 nan 0.000 0.325 56 C C 0.000 174.967 174.990 -0.039 0.000 1.270 56 C CA 0.000 59.011 59.018 -0.012 0.000 1.963 56 C CB 0.000 27.744 27.740 0.007 0.000 2.134 57 S N 3.439 119.106 115.700 -0.056 0.000 2.372 57 S HA -0.201 nan 4.470 nan 0.000 0.227 57 S C 0.375 174.892 174.600 -0.139 0.000 1.044 57 S CA 4.132 62.269 58.200 -0.106 0.000 1.050 57 S CB -1.308 61.836 63.200 -0.092 0.000 0.901 57 S HN 0.592 8.876 8.310 -0.042 0.000 0.447 58 P HA 0.030 nan 4.420 nan 0.000 0.233 58 P C 0.393 177.789 177.300 0.161 0.000 1.167 58 P CA 0.701 63.836 63.100 0.060 0.000 0.770 58 P CB -0.234 31.497 31.700 0.052 0.000 0.837 59 G N -1.205 107.642 108.800 0.078 0.000 3.575 59 G HA2 0.269 nan 3.960 nan 0.000 0.273 59 G HA3 0.269 nan 3.960 nan 0.000 0.273 59 G C -2.245 172.749 174.900 0.156 0.000 1.053 59 G CA -0.541 44.666 45.100 0.178 0.000 0.803 59 G HN 0.126 8.260 8.290 0.016 0.165 0.528 60 I N 1.156 121.679 120.570 -0.079 0.000 2.331 60 I HA 0.409 nan 4.170 nan 0.000 0.292 60 I C -2.041 173.911 176.117 -0.275 0.000 0.998 60 I CA -0.118 61.082 61.300 -0.167 0.000 1.267 60 I CB 0.782 38.626 38.000 -0.259 0.000 1.386 60 I HN -0.919 7.118 8.210 -0.190 0.059 0.476 61 W N 6.487 127.665 121.300 -0.202 0.000 2.882 61 W HA 0.489 nan 4.660 nan 0.000 0.345 61 W C -1.852 174.584 176.519 -0.137 0.000 1.125 61 W CA -1.399 55.881 57.345 -0.108 0.000 1.167 61 W CB 3.449 32.910 29.460 0.003 0.000 1.431 61 W HN 0.918 9.156 8.180 0.096 0.000 0.543 62 Q N -1.300 118.601 119.800 0.169 0.000 2.353 62 Q HA 0.820 nan 4.340 nan 0.000 0.268 62 Q C -1.509 174.538 176.000 0.077 0.000 1.045 62 Q CA -0.969 54.878 55.803 0.074 0.000 0.811 62 Q CB 3.594 32.355 28.738 0.038 0.000 1.305 62 Q HN 0.608 9.007 8.270 0.215 0.000 0.447 63 L N 2.918 124.106 121.223 -0.058 0.000 2.354 63 L HA 0.804 nan 4.340 nan 0.000 0.269 63 L C -2.122 174.588 176.870 -0.268 0.000 1.005 63 L CA -0.591 54.195 54.840 -0.090 0.000 0.819 63 L CB 2.702 44.733 42.059 -0.047 0.000 1.311 63 L HN 0.354 8.495 8.230 -0.149 0.000 0.423 64 D N -0.003 120.385 120.400 -0.020 0.000 2.683 64 D HA 0.159 nan 4.640 nan 0.000 0.246 64 D C -2.461 173.933 176.300 0.156 0.000 1.238 64 D CA -0.631 53.427 54.000 0.098 0.000 0.759 64 D CB 3.842 44.649 40.800 0.011 0.000 1.349 64 D HN 0.433 8.830 8.370 0.045 0.000 0.426 65 C N 0.680 120.082 119.300 0.170 0.000 2.376 65 C HA 0.906 nan 4.460 nan 0.000 0.335 65 C C -0.778 174.127 174.990 -0.142 0.000 1.229 65 C CA -1.417 57.574 59.018 -0.045 0.000 1.867 65 C CB 1.750 29.436 27.740 -0.090 0.000 2.319 65 C HN 0.486 8.886 8.230 0.282 0.000 0.515 66 T N 4.058 118.437 114.554 -0.291 0.000 2.888 66 T HA 0.441 nan 4.350 nan 0.000 0.288 66 T C -2.524 171.850 174.700 -0.544 0.000 1.063 66 T CA -1.711 60.243 62.100 -0.243 0.000 1.010 66 T CB 2.549 71.370 68.868 -0.078 0.000 1.214 66 T HN 0.677 8.744 8.240 -0.289 0.000 0.533 67 H N 0.517 119.593 119.070 0.009 0.000 2.806 67 H HA 0.866 nan 4.556 nan 0.000 0.367 67 H C -1.663 173.670 175.328 0.009 0.000 1.136 67 H CA -0.935 55.117 56.048 0.007 0.000 1.178 67 H CB 3.590 33.356 29.762 0.006 0.000 1.718 67 H HN 0.256 8.602 8.280 0.111 0.000 0.540 68 L N 0.034 121.325 121.223 0.114 0.000 2.513 68 L HA 0.127 nan 4.340 nan 0.000 0.261 68 L C -0.293 176.616 176.870 0.065 0.000 0.945 68 L CA -0.134 54.749 54.840 0.072 0.000 0.848 68 L CB 3.442 45.528 42.059 0.043 0.000 1.334 68 L HN -0.009 8.288 8.230 0.111 0.000 0.407 69 E N 1.191 121.422 120.200 0.052 0.000 2.440 69 E HA -0.426 nan 4.350 nan 0.000 0.246 69 E C -0.050 176.577 176.600 0.046 0.000 1.165 69 E CA 0.687 57.113 56.400 0.043 0.000 0.726 69 E CB -1.651 28.073 29.700 0.040 0.000 1.271 69 E HN 0.971 9.361 8.360 0.049 0.000 0.397 70 G N -6.595 102.238 108.800 0.054 0.000 2.148 70 G HA2 -0.351 nan 3.960 nan 0.000 0.254 70 G HA3 -0.351 nan 3.960 nan 0.000 0.254 70 G C -0.621 174.323 174.900 0.073 0.000 0.981 70 G CA 0.231 45.361 45.100 0.050 0.000 0.670 70 G HN 0.183 8.490 8.290 0.060 0.019 0.528 71 K N -0.497 119.957 120.400 0.091 0.000 2.221 71 K HA 0.415 nan 4.320 nan 0.000 0.243 71 K C -1.252 175.408 176.600 0.101 0.000 0.968 71 K CA -1.305 55.032 56.287 0.083 0.000 0.846 71 K CB 3.127 35.657 32.500 0.050 0.000 1.141 71 K HN -0.420 7.700 8.250 0.089 0.183 0.434 72 V N 0.901 120.843 119.914 0.047 0.000 2.407 72 V HA 0.550 nan 4.120 nan 0.000 0.278 72 V C -0.855 175.165 176.094 -0.123 0.000 1.037 72 V CA -0.477 61.775 62.300 -0.079 0.000 0.900 72 V CB 0.320 32.120 31.823 -0.038 0.000 0.983 72 V HN 0.518 8.734 8.190 0.043 0.000 0.459 73 I N 6.532 126.978 120.570 -0.207 0.000 2.382 73 I HA 0.476 nan 4.170 nan 0.000 0.286 73 I C -1.790 174.213 176.117 -0.189 0.000 1.002 73 I CA -1.268 59.947 61.300 -0.143 0.000 1.135 73 I CB 2.215 40.153 38.000 -0.103 0.000 1.288 73 I HN 0.596 8.597 8.210 -0.349 0.000 0.448 74 L N 9.504 130.592 121.223 -0.226 0.000 2.290 74 L HA 0.579 nan 4.340 nan 0.000 0.284 74 L C -2.278 174.370 176.870 -0.370 0.000 1.078 74 L CA -0.656 53.964 54.840 -0.368 0.000 0.815 74 L CB 0.976 42.650 42.059 -0.643 0.000 1.162 74 L HN 0.600 8.715 8.230 -0.191 0.000 0.435 75 V N 6.978 126.766 119.914 -0.210 0.000 2.540 75 V HA 0.712 nan 4.120 nan 0.000 0.302 75 V C -2.132 173.993 176.094 0.052 0.000 1.035 75 V CA -1.858 60.408 62.300 -0.056 0.000 0.873 75 V CB 2.806 34.611 31.823 -0.031 0.000 0.992 75 V HN 0.822 8.928 8.190 -0.140 0.000 0.428 76 A N 6.477 129.438 122.820 0.235 0.000 2.355 76 A HA 0.973 nan 4.320 nan 0.000 0.317 76 A C -2.443 175.366 177.584 0.375 0.000 1.094 76 A CA -1.925 50.340 52.037 0.380 0.000 0.764 76 A CB 3.060 22.408 19.000 0.581 0.000 1.230 76 A HN 0.924 9.240 8.150 0.276 0.000 0.448 77 V N 2.025 122.154 119.914 0.358 0.000 2.638 77 V HA 0.530 nan 4.120 nan 0.000 0.306 77 V C -1.564 174.532 176.094 0.002 0.000 1.052 77 V CA -1.096 61.306 62.300 0.169 0.000 0.885 77 V CB 3.128 34.970 31.823 0.033 0.000 0.999 77 V HN 0.694 9.100 8.190 0.360 0.000 0.424 78 H N 7.948 126.743 119.070 -0.458 0.000 2.969 78 H HA 0.266 nan 4.556 nan 0.000 0.269 78 H C 0.681 175.700 175.328 -0.514 0.000 1.223 78 H CA 0.045 55.453 56.048 -1.065 0.000 1.400 78 H CB 0.642 29.585 29.762 -1.364 0.000 1.500 78 H HN 0.619 8.846 8.280 -0.088 0.000 0.486 79 V N 7.632 127.174 119.914 -0.620 0.000 2.236 79 V HA -0.534 nan 4.120 nan 0.000 0.255 79 V C 1.155 177.014 176.094 -0.392 0.000 1.068 79 V CA 3.396 65.458 62.300 -0.398 0.000 1.044 79 V CB -0.721 30.921 31.823 -0.302 0.000 0.653 79 V HN 0.259 8.078 8.190 -0.618 0.000 0.448 80 A N -1.996 120.468 122.820 -0.594 0.000 2.178 80 A HA -0.215 nan 4.320 nan 0.000 0.218 80 A C 0.525 177.989 177.584 -0.200 0.000 1.157 80 A CA 2.179 53.995 52.037 -0.368 0.000 0.689 80 A CB 0.003 18.782 19.000 -0.368 0.000 0.787 80 A HN 0.359 7.960 8.150 -0.915 0.000 0.465 81 S N -5.097 110.521 115.700 -0.137 0.000 2.653 81 S HA 0.130 nan 4.470 nan 0.000 0.259 81 S C 1.032 175.631 174.600 -0.002 0.000 1.076 81 S CA 0.180 58.365 58.200 -0.024 0.000 1.051 81 S CB 1.998 65.224 63.200 0.042 0.000 0.994 81 S HN -0.274 7.821 8.310 -0.242 0.069 0.552 82 G N 1.537 110.333 108.800 -0.006 0.000 2.176 82 G HA2 -0.440 nan 3.960 nan 0.000 0.253 82 G HA3 -0.440 nan 3.960 nan 0.000 0.253 82 G C -0.988 174.020 174.900 0.179 0.000 0.979 82 G CA 0.339 45.479 45.100 0.067 0.000 0.641 82 G HN -0.035 8.208 8.290 -0.078 0.000 0.530 83 Y N 2.991 123.282 120.300 -0.016 0.000 2.597 83 Y HA -0.104 nan 4.550 nan 0.000 0.336 83 Y C -1.688 174.243 175.900 0.052 0.000 1.216 83 Y CA 0.460 58.557 58.100 -0.006 0.000 1.463 83 Y CB 0.524 38.853 38.460 -0.217 0.000 1.303 83 Y HN -0.748 7.549 8.280 0.158 0.078 0.576 84 I N 0.759 120.996 120.570 -0.556 0.000 3.042 84 I HA 0.885 nan 4.170 nan 0.000 0.310 84 I C -1.671 174.191 176.117 -0.426 0.000 1.117 84 I CA -1.965 59.142 61.300 -0.322 0.000 1.003 84 I CB 4.362 42.234 38.000 -0.212 0.000 1.228 84 I HN -0.013 8.102 8.210 -0.692 -0.320 0.443 85 E N 0.729 120.927 120.200 -0.003 0.000 2.290 85 E HA 0.385 nan 4.350 nan 0.000 0.274 85 E C -2.425 174.351 176.600 0.293 0.000 0.889 85 E CA -0.599 55.885 56.400 0.140 0.000 0.760 85 E CB 4.764 34.611 29.700 0.244 0.000 1.206 85 E HN 0.226 8.666 8.360 0.134 0.000 0.419 86 A N 3.154 126.123 122.820 0.249 0.000 2.556 86 A HA 0.819 nan 4.320 nan 0.000 0.294 86 A C -2.080 175.649 177.584 0.242 0.000 1.091 86 A CA -1.110 51.057 52.037 0.216 0.000 0.704 86 A CB 3.406 22.448 19.000 0.070 0.000 1.300 86 A HN 0.207 8.473 8.150 0.193 0.000 0.406 87 E N 1.387 121.687 120.200 0.166 0.000 2.422 87 E HA 0.158 nan 4.350 nan 0.000 0.289 87 E C -1.882 174.752 176.600 0.055 0.000 0.985 87 E CA -0.366 56.130 56.400 0.159 0.000 0.812 87 E CB 3.489 33.374 29.700 0.309 0.000 1.226 87 E HN 0.365 8.749 8.360 0.040 0.000 0.419 88 V N 4.749 124.693 119.914 0.051 0.000 2.521 88 V HA 0.266 nan 4.120 nan 0.000 0.286 88 V C 0.081 176.193 176.094 0.030 0.000 1.034 88 V CA 1.099 63.411 62.300 0.020 0.000 1.045 88 V CB -0.735 31.105 31.823 0.028 0.000 0.974 88 V HN 0.504 8.735 8.190 0.068 0.000 0.480 89 I N 2.074 122.646 120.570 0.002 0.000 2.493 89 I HA 0.652 nan 4.170 nan 0.000 0.298 89 I C -1.158 174.963 176.117 0.007 0.000 0.998 89 I CA -3.643 57.667 61.300 0.017 0.000 1.137 89 I CB 1.494 39.492 38.000 -0.004 0.000 1.310 89 I HN 0.222 8.416 8.210 -0.028 0.000 0.445 90 P HA -0.204 nan 4.420 nan 0.000 0.216 90 P C -1.278 176.021 177.300 -0.001 0.000 1.150 90 P CA 1.960 65.062 63.100 0.002 0.000 0.843 90 P CB 0.081 31.778 31.700 -0.005 0.000 0.787 91 A N -3.428 119.387 122.820 -0.009 0.000 2.574 91 A HA 0.155 nan 4.320 nan 0.000 0.297 91 A C -2.077 175.488 177.584 -0.031 0.000 1.062 91 A CA -1.133 50.897 52.037 -0.012 0.000 0.686 91 A CB 2.039 21.029 19.000 -0.017 0.000 1.285 91 A HN -0.851 7.276 8.150 -0.010 0.017 0.403 92 E N 2.107 122.289 120.200 -0.030 0.000 2.467 92 E HA -0.075 nan 4.350 nan 0.000 0.321 92 E C -0.945 175.596 176.600 -0.099 0.000 1.388 92 E CA -0.483 55.874 56.400 -0.072 0.000 1.508 92 E CB -1.411 28.276 29.700 -0.022 0.000 1.250 92 E HN 0.352 8.709 8.360 -0.006 0.000 0.500 93 T N -3.178 111.321 114.554 -0.091 0.000 2.952 93 T HA 0.414 nan 4.350 nan 0.000 0.286 93 T C 1.172 175.814 174.700 -0.098 0.000 1.024 93 T CA -2.280 59.771 62.100 -0.081 0.000 1.029 93 T CB 2.879 71.718 68.868 -0.048 0.000 1.094 93 T HN -0.303 7.830 8.240 -0.079 0.060 0.515 94 G N -0.839 107.918 108.800 -0.071 0.000 2.432 94 G HA2 -0.235 nan 3.960 nan 0.000 0.219 94 G HA3 -0.235 nan 3.960 nan 0.000 0.219 94 G C 1.270 176.166 174.900 -0.007 0.000 1.135 94 G CA 2.045 47.118 45.100 -0.046 0.000 0.767 94 G HN 0.433 8.689 8.290 -0.057 0.000 0.550 95 Q N 1.272 121.067 119.800 -0.008 0.000 2.020 95 Q HA -0.251 nan 4.340 nan 0.000 0.202 95 Q C 2.494 178.520 176.000 0.044 0.000 0.982 95 Q CA 3.885 59.692 55.803 0.007 0.000 0.838 95 Q CB -0.224 28.502 28.738 -0.021 0.000 0.899 95 Q HN 0.221 8.465 8.270 -0.022 0.014 0.423 96 E N -1.359 118.858 120.200 0.028 0.000 2.110 96 E HA -0.301 nan 4.350 nan 0.000 0.193 96 E C 2.632 179.310 176.600 0.130 0.000 0.988 96 E CA 2.684 59.134 56.400 0.083 0.000 0.804 96 E CB -0.412 29.304 29.700 0.028 0.000 0.745 96 E HN -0.540 7.815 8.360 -0.007 0.000 0.458 97 T N 2.037 116.612 114.554 0.036 0.000 2.777 97 T HA -0.197 nan 4.350 nan 0.000 0.266 97 T C 1.832 176.632 174.700 0.166 0.000 1.040 97 T CA 4.554 66.679 62.100 0.041 0.000 1.141 97 T CB -0.542 68.254 68.868 -0.120 0.000 0.868 97 T HN -0.076 8.143 8.240 -0.022 0.007 0.444 98 A N 1.820 124.723 122.820 0.138 0.000 1.933 98 A HA -0.220 nan 4.320 nan 0.000 0.218 98 A C 1.281 178.972 177.584 0.179 0.000 1.175 98 A CA 3.063 55.188 52.037 0.147 0.000 0.628 98 A CB -0.953 18.110 19.000 0.105 0.000 0.814 98 A HN 0.324 8.423 8.150 0.095 0.108 0.444 99 Y N -0.090 120.246 120.300 0.060 0.000 2.181 99 Y HA -0.404 nan 4.550 nan 0.000 0.288 99 Y C 1.375 177.327 175.900 0.088 0.000 1.146 99 Y CA 2.426 60.551 58.100 0.043 0.000 1.164 99 Y CB -0.038 38.443 38.460 0.035 0.000 0.982 99 Y HN -0.347 8.096 8.280 0.286 0.009 0.515 100 F N 0.026 119.959 119.950 -0.028 0.000 2.134 100 F HA -0.407 nan 4.527 nan 0.000 0.299 100 F C 1.389 177.131 175.800 -0.096 0.000 1.097 100 F CA 4.099 62.042 58.000 -0.094 0.000 1.264 100 F CB 0.278 39.282 39.000 0.007 0.000 1.001 100 F HN -0.262 8.262 8.300 0.374 0.000 0.479 101 L N -0.962 120.377 121.223 0.193 0.000 2.046 101 L HA -0.471 nan 4.340 nan 0.000 0.208 101 L C 1.889 178.724 176.870 -0.060 0.000 1.077 101 L CA 3.411 58.299 54.840 0.080 0.000 0.747 101 L CB -0.216 41.931 42.059 0.147 0.000 0.896 101 L HN 0.030 8.351 8.230 0.279 0.076 0.432 102 L N -1.564 119.624 121.223 -0.058 0.000 2.012 102 L HA -0.550 nan 4.340 nan 0.000 0.210 102 L C 2.055 178.826 176.870 -0.166 0.000 1.073 102 L CA 3.428 58.222 54.840 -0.078 0.000 0.748 102 L CB -0.516 41.486 42.059 -0.095 0.000 0.891 102 L HN -0.022 8.197 8.230 -0.019 0.000 0.431 103 K N -1.377 118.841 120.400 -0.304 0.000 2.032 103 K HA -0.407 nan 4.320 nan 0.000 0.209 103 K C 2.727 179.140 176.600 -0.312 0.000 1.048 103 K CA 3.272 59.352 56.287 -0.344 0.000 0.927 103 K CB -0.242 31.971 32.500 -0.478 0.000 0.712 103 K HN -0.699 7.333 8.250 -0.363 0.000 0.441 104 L N -1.503 119.489 121.223 -0.385 0.000 2.012 104 L HA -0.360 nan 4.340 nan 0.000 0.210 104 L C 1.392 178.118 176.870 -0.240 0.000 1.073 104 L CA 2.944 57.572 54.840 -0.354 0.000 0.748 104 L CB -0.286 41.481 42.059 -0.486 0.000 0.891 104 L HN -0.225 7.733 8.230 -0.453 0.000 0.431 105 A N -2.753 119.953 122.820 -0.190 0.000 2.015 105 A HA -0.174 nan 4.320 nan 0.000 0.219 105 A C 2.394 179.942 177.584 -0.061 0.000 1.163 105 A CA 2.777 54.755 52.037 -0.098 0.000 0.646 105 A CB -0.734 18.252 19.000 -0.023 0.000 0.806 105 A HN 0.308 8.349 8.150 -0.182 0.000 0.448 106 G N -3.808 104.941 108.800 -0.085 0.000 2.650 106 G HA2 -0.150 nan 3.960 nan 0.000 0.214 106 G HA3 -0.150 nan 3.960 nan 0.000 0.214 106 G C -0.002 174.798 174.900 -0.167 0.000 1.136 106 G CA 0.691 45.743 45.100 -0.081 0.000 0.789 106 G HN -0.081 8.120 8.290 -0.111 0.022 0.536 107 R N -0.206 120.143 120.500 -0.252 0.000 2.103 107 R HA 0.107 nan 4.340 nan 0.000 0.212 107 R C -0.578 175.336 176.300 -0.644 0.000 1.107 107 R CA 1.021 56.817 56.100 -0.506 0.000 1.025 107 R CB 1.453 31.400 30.300 -0.588 0.000 0.929 107 R HN -0.548 7.408 8.270 -0.208 0.189 0.456 108 W N -3.098 118.152 121.300 -0.082 0.000 2.850 108 W HA 0.434 nan 4.660 nan 0.000 0.349 108 W C -2.153 174.378 176.519 0.020 0.000 1.133 108 W CA -3.127 54.220 57.345 0.003 0.000 1.117 108 W CB 0.416 29.976 29.460 0.167 0.000 1.442 108 W HN -0.258 7.886 8.180 -0.061 0.000 0.575 109 P HA 0.004 nan 4.420 nan 0.000 0.247 109 P C -1.750 175.731 177.300 0.301 0.000 1.756 109 P CA -0.299 62.940 63.100 0.233 0.000 1.117 109 P CB -1.303 30.514 31.700 0.196 0.000 1.869 110 V N 3.133 123.160 119.914 0.189 0.000 2.387 110 V HA -0.101 nan 4.120 nan 0.000 0.260 110 V C -0.258 175.905 176.094 0.114 0.000 1.054 110 V CA 0.235 62.615 62.300 0.134 0.000 0.967 110 V CB -1.108 30.618 31.823 -0.162 0.000 1.036 110 V HN -0.230 7.998 8.190 0.108 0.027 0.481 111 K N 6.507 127.002 120.400 0.157 0.000 2.287 111 K HA 0.196 nan 4.320 nan 0.000 0.199 111 K C -0.315 176.311 176.600 0.044 0.000 1.061 111 K CA 1.303 57.637 56.287 0.080 0.000 0.976 111 K CB 2.070 34.612 32.500 0.070 0.000 0.898 111 K HN 0.504 8.799 8.250 0.253 0.107 0.492 112 T N 0.616 115.193 114.554 0.038 0.000 2.921 112 T HA 0.625 nan 4.350 nan 0.000 0.297 112 T C -2.282 172.353 174.700 -0.109 0.000 1.013 112 T CA -0.017 62.047 62.100 -0.059 0.000 0.990 112 T CB 2.732 71.522 68.868 -0.130 0.000 1.023 112 T HN -0.257 8.044 8.240 0.101 0.000 0.447 113 V N 0.447 120.296 119.914 -0.109 0.000 2.448 113 V HA 0.881 nan 4.120 nan 0.000 0.295 113 V C -1.762 174.263 176.094 -0.115 0.000 1.025 113 V CA -3.025 59.221 62.300 -0.091 0.000 0.859 113 V CB 1.239 33.052 31.823 -0.016 0.000 0.988 113 V HN 0.728 8.868 8.190 -0.084 0.000 0.431 114 H N 7.117 126.128 119.070 -0.099 0.000 2.476 114 H HA 0.730 nan 4.556 nan 0.000 0.328 114 H C -0.802 174.390 175.328 -0.226 0.000 1.073 114 H CA -1.606 54.344 56.048 -0.163 0.000 1.229 114 H CB 1.919 31.621 29.762 -0.101 0.000 1.432 114 H HN 0.709 8.944 8.280 -0.076 0.000 0.477 115 T N 0.855 115.310 114.554 -0.166 0.000 2.812 115 T HA 0.548 nan 4.350 nan 0.000 0.294 115 T C -1.614 173.037 174.700 -0.081 0.000 1.159 115 T CA -2.345 59.556 62.100 -0.332 0.000 1.008 115 T CB 2.939 71.360 68.868 -0.744 0.000 1.289 115 T HN 0.332 8.470 8.240 -0.170 0.000 0.514 116 D N 0.524 120.888 120.400 -0.061 0.000 2.469 116 D HA 0.051 nan 4.640 nan 0.000 0.278 116 D C -0.068 176.384 176.300 0.253 0.000 1.231 116 D CA -1.519 52.546 54.000 0.108 0.000 1.075 116 D CB 0.694 41.550 40.800 0.093 0.000 1.121 116 D HN 0.199 8.424 8.370 -0.241 0.000 0.571 117 N N -2.559 116.247 118.700 0.177 0.000 2.573 117 N HA -0.237 nan 4.740 nan 0.000 0.187 117 N C 0.660 176.247 175.510 0.128 0.000 1.107 117 N CA 0.710 53.823 53.050 0.105 0.000 0.918 117 N CB 0.217 38.734 38.487 0.050 0.000 0.966 117 N HN 0.075 8.534 8.380 0.132 0.000 0.448 118 G N 0.663 109.616 108.800 0.255 0.000 2.187 118 G HA2 -0.219 nan 3.960 nan 0.000 0.239 118 G HA3 -0.219 nan 3.960 nan 0.000 0.239 118 G C 0.460 175.444 174.900 0.140 0.000 1.200 118 G CA 0.295 45.538 45.100 0.239 0.000 0.888 118 G HN -0.340 8.330 8.290 0.312 -0.193 0.482 119 S N 4.580 120.304 115.700 0.040 0.000 2.380 119 S HA -0.498 nan 4.470 nan 0.000 0.229 119 S C 1.518 176.104 174.600 -0.024 0.000 1.043 119 S CA 3.934 62.133 58.200 -0.002 0.000 1.038 119 S CB -0.306 62.884 63.200 -0.018 0.000 0.872 119 S HN 0.597 8.928 8.310 0.035 0.000 0.456 120 N N 0.620 119.250 118.700 -0.116 0.000 2.120 120 N HA -0.260 nan 4.740 nan 0.000 0.188 120 N C 1.891 177.300 175.510 -0.168 0.000 1.024 120 N CA 2.530 55.447 53.050 -0.223 0.000 0.852 120 N CB -1.227 37.004 38.487 -0.426 0.000 1.003 120 N HN 0.245 8.535 8.380 -0.128 0.014 0.424 121 F N -0.924 119.095 119.950 0.116 0.000 2.407 121 F HA -0.030 nan 4.527 nan 0.000 0.299 121 F C 1.328 177.312 175.800 0.307 0.000 1.097 121 F CA 2.221 60.346 58.000 0.207 0.000 1.422 121 F CB -0.178 38.974 39.000 0.252 0.000 1.067 121 F HN -0.516 7.633 8.300 -0.112 0.083 0.539 122 T N -5.812 108.916 114.554 0.291 0.000 3.060 122 T HA -0.027 nan 4.350 nan 0.000 0.249 122 T C 0.885 175.633 174.700 0.081 0.000 1.079 122 T CA -0.504 61.648 62.100 0.088 0.000 1.013 122 T CB 0.599 69.355 68.868 -0.186 0.000 0.975 122 T HN -0.408 7.819 8.240 0.199 0.132 0.518 123 S N 3.174 118.927 115.700 0.088 0.000 2.566 123 S HA -0.044 nan 4.470 nan 0.000 0.280 123 S C 1.746 176.394 174.600 0.080 0.000 1.343 123 S CA 0.409 58.643 58.200 0.057 0.000 1.036 123 S CB 1.528 64.748 63.200 0.032 0.000 0.866 123 S HN -0.519 7.688 8.310 0.100 0.164 0.526 124 T N -1.050 113.537 114.554 0.056 0.000 2.867 124 T HA -0.137 nan 4.350 nan 0.000 0.268 124 T C 2.240 176.981 174.700 0.069 0.000 1.057 124 T CA 3.560 65.698 62.100 0.063 0.000 1.136 124 T CB -0.403 68.491 68.868 0.043 0.000 0.874 124 T HN 0.351 8.613 8.240 0.037 0.000 0.466 125 T N 2.754 117.341 114.554 0.056 0.000 2.821 125 T HA -0.114 nan 4.350 nan 0.000 0.267 125 T C 1.744 176.492 174.700 0.080 0.000 1.046 125 T CA 3.544 65.676 62.100 0.053 0.000 1.139 125 T CB -0.543 68.344 68.868 0.032 0.000 0.871 125 T HN -0.057 8.196 8.240 0.044 0.014 0.454 126 V N 2.873 122.848 119.914 0.101 0.000 2.453 126 V HA -0.341 nan 4.120 nan 0.000 0.247 126 V C 1.284 177.470 176.094 0.153 0.000 1.048 126 V CA 4.064 66.447 62.300 0.138 0.000 1.049 126 V CB -0.865 31.066 31.823 0.180 0.000 0.672 126 V HN -0.472 7.773 8.190 0.093 0.000 0.457 127 K N -0.059 120.432 120.400 0.152 0.000 2.026 127 K HA -0.407 nan 4.320 nan 0.000 0.208 127 K C 1.841 178.521 176.600 0.133 0.000 1.048 127 K CA 3.719 60.098 56.287 0.153 0.000 0.929 127 K CB -0.180 32.406 32.500 0.143 0.000 0.713 127 K HN -0.154 8.112 8.250 0.144 0.070 0.439 128 A N -1.900 120.991 122.820 0.118 0.000 1.902 128 A HA -0.232 nan 4.320 nan 0.000 0.217 128 A C 1.925 179.606 177.584 0.162 0.000 1.181 128 A CA 2.916 55.028 52.037 0.124 0.000 0.623 128 A CB -0.955 18.100 19.000 0.092 0.000 0.818 128 A HN 0.107 8.320 8.150 0.106 0.000 0.443 129 A N -1.561 121.343 122.820 0.140 0.000 1.865 129 A HA -0.369 nan 4.320 nan 0.000 0.217 129 A C 1.752 179.464 177.584 0.213 0.000 1.191 129 A CA 3.320 55.452 52.037 0.158 0.000 0.623 129 A CB -0.739 18.332 19.000 0.117 0.000 0.826 129 A HN -0.206 8.014 8.150 0.117 0.000 0.444 130 C N -1.418 117.981 119.300 0.165 0.000 2.429 130 C HA -0.374 nan 4.460 nan 0.000 0.277 130 C C 2.080 177.149 174.990 0.133 0.000 1.262 130 C CA 4.340 63.440 59.018 0.137 0.000 1.733 130 C CB -2.123 25.683 27.740 0.110 0.000 2.010 130 C HN 0.228 8.548 8.230 0.151 0.000 0.483 131 E N 0.050 120.335 120.200 0.142 0.000 2.051 131 E HA -0.336 nan 4.350 nan 0.000 0.192 131 E C 2.536 179.208 176.600 0.120 0.000 0.991 131 E CA 3.053 59.521 56.400 0.113 0.000 0.799 131 E CB -0.188 29.579 29.700 0.111 0.000 0.748 131 E HN -0.127 8.250 8.360 0.150 0.073 0.449 132 W N 0.830 122.145 121.300 0.025 0.000 2.338 132 W HA -0.256 nan 4.660 nan 0.000 0.304 132 W C 1.758 178.284 176.519 0.011 0.000 1.212 132 W CA 2.751 60.107 57.345 0.018 0.000 1.264 132 W CB 0.323 29.795 29.460 0.020 0.000 1.142 132 W HN 0.187 8.570 8.180 0.339 0.000 0.512 133 G N -5.702 103.249 108.800 0.251 0.000 2.920 133 G HA2 -0.009 nan 3.960 nan 0.000 0.208 133 G HA3 -0.009 nan 3.960 nan 0.000 0.208 133 G C 0.144 175.029 174.900 -0.025 0.000 1.159 133 G CA -0.444 44.718 45.100 0.103 0.000 0.784 133 G HN -0.347 8.079 8.290 0.349 0.074 0.535 134 G N 0.882 109.665 108.800 -0.027 0.000 2.221 134 G HA2 -0.352 nan 3.960 nan 0.000 0.265 134 G HA3 -0.352 nan 3.960 nan 0.000 0.265 134 G C -0.341 174.561 174.900 0.004 0.000 1.041 134 G CA 0.263 45.345 45.100 -0.031 0.000 0.807 134 G HN -0.476 7.617 8.290 0.000 0.197 0.502 135 I N -0.646 119.942 120.570 0.030 0.000 2.359 135 I HA 0.023 nan 4.170 nan 0.000 0.294 135 I C -1.382 174.751 176.117 0.027 0.000 0.987 135 I CA -0.653 60.665 61.300 0.030 0.000 1.225 135 I CB 1.082 39.106 38.000 0.039 0.000 1.366 135 I HN 0.077 8.189 8.210 0.048 0.126 0.466 136 K N 7.397 127.805 120.400 0.014 0.000 2.201 136 K HA 0.194 nan 4.320 nan 0.000 0.278 136 K C -1.432 175.153 176.600 -0.025 0.000 1.027 136 K CA -1.242 55.049 56.287 0.007 0.000 0.909 136 K CB 1.881 34.387 32.500 0.011 0.000 1.062 136 K HN 0.774 8.923 8.250 0.013 0.109 0.465 137 Q N 3.826 123.594 119.800 -0.054 0.000 2.235 137 Q HA 0.524 nan 4.340 nan 0.000 0.256 137 Q C -0.786 175.053 176.000 -0.268 0.000 0.951 137 Q CA -0.673 55.010 55.803 -0.199 0.000 0.890 137 Q CB 2.197 30.768 28.738 -0.278 0.000 1.279 137 Q HN 0.339 8.599 8.270 -0.017 0.000 0.444 138 E N 1.855 121.825 120.200 -0.382 0.000 2.278 138 E HA 0.333 nan 4.350 nan 0.000 0.272 138 E C -1.905 174.420 176.600 -0.458 0.000 0.890 138 E CA -0.959 55.280 56.400 -0.269 0.000 0.770 138 E CB 3.711 33.429 29.700 0.030 0.000 1.212 138 E HN 0.215 8.330 8.360 -0.409 0.000 0.415 139 F N 1.650 121.612 119.950 0.020 0.000 2.375 139 F HA 0.682 nan 4.527 nan 0.000 0.361 139 F C 0.533 176.311 175.800 -0.036 0.000 1.117 139 F CA -0.619 57.381 58.000 -0.000 0.000 1.037 139 F CB 1.000 40.016 39.000 0.027 0.000 1.192 139 F HN 0.253 8.590 8.300 0.062 0.000 0.452 150 V N 4.760 124.664 119.914 -0.016 0.000 0.560 150 V HA -0.590 nan 4.120 nan 0.000 0.092 150 V C 0.735 176.817 176.094 -0.019 0.000 2.006 150 V CA 2.040 64.328 62.300 -0.020 0.000 3.471 150 V CB -1.109 30.695 31.823 -0.031 0.000 0.763 150 V HN 0.696 8.879 8.190 -0.013 0.000 0.793 151 I N 0.508 121.068 120.570 -0.016 0.000 2.335 151 I HA -0.380 nan 4.170 nan 0.000 0.251 151 I C 0.795 176.903 176.117 -0.015 0.000 1.129 151 I CA 2.969 64.260 61.300 -0.015 0.000 1.402 151 I CB -0.346 37.646 38.000 -0.013 0.000 1.069 151 I HN -0.325 7.827 8.210 -0.014 0.049 0.424 152 E N -1.045 119.150 120.200 -0.009 0.000 2.047 152 E HA -0.292 nan 4.350 nan 0.000 0.191 152 E C 2.626 179.222 176.600 -0.007 0.000 0.987 152 E CA 3.845 60.243 56.400 -0.003 0.000 0.799 152 E CB -0.567 29.133 29.700 0.001 0.000 0.752 152 E HN 0.474 8.796 8.360 -0.009 0.033 0.449 153 S N 0.530 116.225 115.700 -0.008 0.000 2.368 153 S HA -0.282 nan 4.470 nan 0.000 0.225 153 S C 2.160 176.749 174.600 -0.019 0.000 1.030 153 S CA 3.400 61.597 58.200 -0.006 0.000 0.999 153 S CB -0.455 62.745 63.200 0.000 0.000 0.844 153 S HN -0.756 7.473 8.310 -0.009 0.076 0.459 154 M N 1.548 121.124 119.600 -0.040 0.000 2.086 154 M HA -0.323 nan 4.480 nan 0.000 0.261 154 M C 2.094 178.342 176.300 -0.087 0.000 1.067 154 M CA 2.351 57.594 55.300 -0.095 0.000 1.116 154 M CB -1.244 31.286 32.600 -0.116 0.000 1.348 154 M HN 0.156 8.427 8.290 -0.032 0.000 0.407 155 N N -0.325 118.345 118.700 -0.051 0.000 2.104 155 N HA -0.340 nan 4.740 nan 0.000 0.190 155 N C 2.412 177.908 175.510 -0.023 0.000 1.024 155 N CA 3.096 56.124 53.050 -0.037 0.000 0.853 155 N CB -0.666 37.811 38.487 -0.017 0.000 1.008 155 N HN -0.194 8.162 8.380 -0.040 0.000 0.424 156 K N 0.694 121.086 120.400 -0.013 0.000 2.002 156 K HA -0.343 nan 4.320 nan 0.000 0.209 156 K C 2.079 178.679 176.600 0.000 0.000 1.048 156 K CA 3.667 59.953 56.287 -0.000 0.000 0.930 156 K CB 0.101 32.604 32.500 0.005 0.000 0.714 156 K HN -0.295 7.940 8.250 -0.014 0.006 0.438 157 E N -0.366 119.830 120.200 -0.005 0.000 2.150 157 E HA -0.273 nan 4.350 nan 0.000 0.193 157 E C 2.291 178.892 176.600 0.001 0.000 0.985 157 E CA 2.808 59.215 56.400 0.011 0.000 0.814 157 E CB 0.064 29.786 29.700 0.036 0.000 0.752 157 E HN -0.198 8.154 8.360 -0.013 0.000 0.466 158 L N 0.238 121.435 121.223 -0.042 0.000 2.017 158 L HA -0.344 nan 4.340 nan 0.000 0.208 158 L C 1.504 178.373 176.870 -0.003 0.000 1.073 158 L CA 3.470 58.285 54.840 -0.041 0.000 0.745 158 L CB -0.140 41.875 42.059 -0.073 0.000 0.894 158 L HN 0.464 8.531 8.230 -0.061 0.126 0.432 159 K N -1.770 118.629 120.400 -0.002 0.000 2.103 159 K HA -0.453 nan 4.320 nan 0.000 0.207 159 K C 2.268 178.879 176.600 0.019 0.000 1.048 159 K CA 3.880 60.174 56.287 0.011 0.000 0.930 159 K CB -0.400 32.107 32.500 0.012 0.000 0.716 159 K HN -0.218 8.026 8.250 -0.011 0.000 0.444 160 K N 0.071 120.484 120.400 0.021 0.000 2.002 160 K HA -0.272 nan 4.320 nan 0.000 0.209 160 K C 2.373 178.993 176.600 0.033 0.000 1.048 160 K CA 3.255 59.559 56.287 0.027 0.000 0.930 160 K CB -0.119 32.399 32.500 0.030 0.000 0.714 160 K HN -0.518 7.639 8.250 0.016 0.102 0.438 161 I N -0.573 120.023 120.570 0.042 0.000 2.226 161 I HA -0.516 nan 4.170 nan 0.000 0.245 161 I C 2.060 178.204 176.117 0.044 0.000 1.100 161 I CA 3.878 65.210 61.300 0.053 0.000 1.374 161 I CB -0.075 37.972 38.000 0.078 0.000 1.057 161 I HN -0.125 8.110 8.210 0.041 0.000 0.413 162 I N -0.722 119.870 120.570 0.037 0.000 2.208 162 I HA -0.588 nan 4.170 nan 0.000 0.245 162 I C 2.140 178.273 176.117 0.028 0.000 1.097 162 I CA 4.053 65.372 61.300 0.033 0.000 1.363 162 I CB -0.678 37.338 38.000 0.028 0.000 1.051 162 I HN 0.452 8.576 8.210 0.034 0.106 0.413 163 G N -2.262 106.554 108.800 0.026 0.000 2.418 163 G HA2 -0.359 nan 3.960 nan 0.000 0.217 163 G HA3 -0.359 nan 3.960 nan 0.000 0.217 163 G C 1.004 175.916 174.900 0.021 0.000 1.158 163 G CA 1.754 46.867 45.100 0.022 0.000 0.771 163 G HN -0.178 8.037 8.290 0.026 0.092 0.545 164 Q N -0.571 119.244 119.800 0.025 0.000 2.167 164 Q HA -0.142 nan 4.340 nan 0.000 0.202 164 Q C 1.759 177.771 176.000 0.020 0.000 0.970 164 Q CA 2.502 58.319 55.803 0.023 0.000 0.855 164 Q CB 0.319 29.075 28.738 0.030 0.000 0.911 164 Q HN -0.401 7.800 8.270 0.029 0.086 0.438 165 V N -8.039 111.888 119.914 0.023 0.000 3.578 165 V HA 0.397 nan 4.120 nan 0.000 0.290 165 V C 1.238 177.339 176.094 0.011 0.000 1.376 165 V CA -0.743 61.567 62.300 0.016 0.000 1.083 165 V CB -0.200 31.635 31.823 0.020 0.000 0.911 165 V HN -0.099 8.107 8.190 0.028 0.000 0.433 166 R N 1.971 122.479 120.500 0.013 0.000 2.103 166 R HA -0.358 nan 4.340 nan 0.000 0.242 166 R C 1.769 178.069 176.300 -0.000 0.000 1.142 166 R CA 2.973 59.079 56.100 0.010 0.000 0.960 166 R CB -0.886 29.421 30.300 0.012 0.000 0.858 166 R HN -0.010 8.108 8.270 0.016 0.162 0.439 167 D N -0.971 119.428 120.400 -0.002 0.000 2.144 167 D HA -0.180 nan 4.640 nan 0.000 0.199 167 D C 1.621 177.913 176.300 -0.015 0.000 0.984 167 D CA 2.534 56.528 54.000 -0.009 0.000 0.834 167 D CB -0.844 39.952 40.800 -0.007 0.000 0.955 167 D HN 0.312 8.683 8.370 0.002 0.000 0.465 168 Q N -2.164 117.630 119.800 -0.011 0.000 2.561 168 Q HA -0.180 nan 4.340 nan 0.000 0.217 168 Q C -0.733 175.255 176.000 -0.019 0.000 0.980 168 Q CA 0.523 56.317 55.803 -0.015 0.000 0.927 168 Q CB 0.292 29.021 28.738 -0.014 0.000 0.980 168 Q HN -0.302 7.851 8.270 -0.006 0.113 0.525 169 A N -2.352 120.456 122.820 -0.019 0.000 2.572 169 A HA 0.201 nan 4.320 nan 0.000 0.295 169 A C -1.263 176.291 177.584 -0.050 0.000 1.072 169 A CA -1.075 50.950 52.037 -0.021 0.000 0.691 169 A CB 1.802 20.803 19.000 0.002 0.000 1.291 169 A HN -0.733 7.336 8.150 -0.018 0.070 0.404 170 E N 0.001 120.143 120.200 -0.096 0.000 2.006 170 E HA -0.244 nan 4.350 nan 0.000 0.192 170 E C 0.914 177.343 176.600 -0.285 0.000 0.993 170 E CA 2.438 58.691 56.400 -0.246 0.000 0.808 170 E CB 0.462 29.906 29.700 -0.427 0.000 0.764 170 E HN 0.472 8.793 8.360 -0.065 0.000 0.449 171 H N -1.625 117.450 119.070 0.009 0.000 2.482 171 H HA 0.070 nan 4.556 nan 0.000 0.344 171 H C 0.867 176.203 175.328 0.015 0.000 1.151 171 H CA -0.935 55.120 56.048 0.012 0.000 1.300 171 H CB 0.729 30.500 29.762 0.014 0.000 1.494 171 H HN -0.116 8.132 8.280 -0.054 0.000 0.542 172 L N 2.282 123.592 121.223 0.145 0.000 2.017 172 L HA -0.330 nan 4.340 nan 0.000 0.208 172 L C 0.609 177.529 176.870 0.084 0.000 1.073 172 L CA 3.244 58.135 54.840 0.086 0.000 0.745 172 L CB 0.055 42.155 42.059 0.069 0.000 0.894 172 L HN 0.451 8.778 8.230 0.161 0.000 0.432 173 K N -3.950 116.506 120.400 0.093 0.000 2.113 173 K HA -0.419 nan 4.320 nan 0.000 0.208 173 K C 1.792 178.438 176.600 0.076 0.000 1.047 173 K CA 3.080 59.409 56.287 0.071 0.000 0.928 173 K CB -1.562 30.967 32.500 0.048 0.000 0.716 173 K HN 0.132 8.448 8.250 0.111 0.000 0.446 174 T N 1.643 116.253 114.554 0.094 0.000 2.770 174 T HA -0.156 nan 4.350 nan 0.000 0.263 174 T C 1.743 176.478 174.700 0.058 0.000 1.039 174 T CA 3.870 66.016 62.100 0.077 0.000 1.142 174 T CB -0.591 68.332 68.868 0.091 0.000 0.868 174 T HN -0.771 7.534 8.240 0.129 0.013 0.435 175 A N 1.046 123.900 122.820 0.056 0.000 1.940 175 A HA -0.249 nan 4.320 nan 0.000 0.219 175 A C 1.762 179.376 177.584 0.050 0.000 1.176 175 A CA 3.144 55.206 52.037 0.043 0.000 0.631 175 A CB -0.943 18.079 19.000 0.037 0.000 0.814 175 A HN -0.410 7.709 8.150 0.068 0.071 0.446 176 V N -0.767 119.181 119.914 0.056 0.000 2.295 176 V HA -0.497 nan 4.120 nan 0.000 0.246 176 V C 2.593 178.733 176.094 0.076 0.000 1.049 176 V CA 4.697 67.031 62.300 0.058 0.000 1.024 176 V CB -1.061 30.795 31.823 0.054 0.000 0.648 176 V HN 0.500 8.714 8.190 0.058 0.011 0.447 177 Q N -2.114 117.736 119.800 0.084 0.000 2.167 177 Q HA -0.254 nan 4.340 nan 0.000 0.202 177 Q C 2.746 178.821 176.000 0.125 0.000 0.970 177 Q CA 2.286 58.154 55.803 0.108 0.000 0.855 177 Q CB -0.718 28.079 28.738 0.098 0.000 0.911 177 Q HN -0.547 7.688 8.270 0.075 0.080 0.438 178 M N -0.145 119.501 119.600 0.077 0.000 2.132 178 M HA -0.379 nan 4.480 nan 0.000 0.263 178 M C 1.863 178.241 176.300 0.130 0.000 1.065 178 M CA 3.899 59.230 55.300 0.052 0.000 1.122 178 M CB -0.216 32.384 32.600 -0.000 0.000 1.365 178 M HN 0.102 8.321 8.290 0.061 0.107 0.411 179 A N 0.020 122.906 122.820 0.110 0.000 1.877 179 A HA -0.252 nan 4.320 nan 0.000 0.216 179 A C 2.008 179.688 177.584 0.160 0.000 1.186 179 A CA 3.468 55.576 52.037 0.118 0.000 0.620 179 A CB -0.975 18.070 19.000 0.074 0.000 0.822 179 A HN 0.193 8.393 8.150 0.084 0.000 0.443 180 V N -0.059 119.943 119.914 0.146 0.000 2.287 180 V HA -0.457 nan 4.120 nan 0.000 0.248 180 V C 1.374 177.590 176.094 0.204 0.000 1.053 180 V CA 4.441 66.825 62.300 0.139 0.000 1.027 180 V CB -1.043 30.843 31.823 0.104 0.000 0.646 180 V HN -0.069 8.197 8.190 0.126 0.000 0.447 181 F N 0.599 120.595 119.950 0.076 0.000 2.065 181 F HA -0.486 nan 4.527 nan 0.000 0.298 181 F C 1.612 177.456 175.800 0.072 0.000 1.112 181 F CA 3.721 61.767 58.000 0.077 0.000 1.212 181 F CB 0.179 39.219 39.000 0.066 0.000 0.975 181 F HN -0.544 7.967 8.300 0.352 0.000 0.476 182 I N -1.897 118.939 120.570 0.443 0.000 2.179 182 I HA -0.694 nan 4.170 nan 0.000 0.242 182 I C 1.736 177.938 176.117 0.141 0.000 1.088 182 I CA 4.412 65.885 61.300 0.289 0.000 1.357 182 I CB -0.309 37.821 38.000 0.217 0.000 1.051 182 I HN 0.039 8.505 8.210 0.427 0.000 0.409 183 H N 0.537 119.648 119.070 0.069 0.000 2.321 183 H HA -0.374 nan 4.556 nan 0.000 0.300 183 H C 2.338 177.662 175.328 -0.007 0.000 1.087 183 H CA 4.344 60.404 56.048 0.021 0.000 1.319 183 H CB 0.216 29.980 29.762 0.003 0.000 1.379 183 H HN 0.106 8.542 8.280 0.260 0.000 0.501 184 N N -1.732 116.942 118.700 -0.044 0.000 2.309 184 N HA -0.214 nan 4.740 nan 0.000 0.182 184 N C 2.149 177.590 175.510 -0.115 0.000 1.018 184 N CA 2.572 55.574 53.050 -0.080 0.000 0.876 184 N CB -0.211 38.280 38.487 0.007 0.000 0.972 184 N HN 0.146 8.580 8.380 0.091 0.000 0.434 185 K N -1.823 118.487 120.400 -0.150 0.000 2.323 185 K HA 0.042 nan 4.320 nan 0.000 0.197 185 K C 0.287 176.838 176.600 -0.082 0.000 1.043 185 K CA -0.736 55.464 56.287 -0.146 0.000 0.997 185 K CB 0.339 32.706 32.500 -0.222 0.000 0.807 185 K HN -0.562 7.584 8.250 -0.130 0.026 0.497 186 K N 1.953 122.300 120.400 -0.087 0.000 2.489 186 K HA -0.252 nan 4.320 nan 0.000 0.278 186 K C -0.484 176.075 176.600 -0.067 0.000 1.000 186 K CA 0.940 57.187 56.287 -0.067 0.000 1.012 186 K CB 0.709 33.160 32.500 -0.082 0.000 0.903 186 K HN -0.474 7.610 8.250 -0.110 0.100 0.485 187 R N 2.311 122.789 120.500 -0.037 0.000 2.873 187 R HA 0.337 nan 4.340 nan 0.000 0.264 187 R C 0.001 176.290 176.300 -0.018 0.000 1.026 187 R CA -0.884 55.200 56.100 -0.027 0.000 1.002 187 R CB 1.944 32.228 30.300 -0.027 0.000 1.174 187 R HN 0.179 8.435 8.270 -0.024 0.000 0.488 188 K N -0.101 120.292 120.400 -0.011 0.000 2.652 188 K HA 0.122 nan 4.320 nan 0.000 0.169 188 K C -0.295 176.306 176.600 0.001 0.000 1.238 188 K CA 0.075 56.359 56.287 -0.005 0.000 1.147 188 K CB 0.444 32.942 32.500 -0.003 0.000 0.985 188 K HN 0.650 8.896 8.250 -0.007 0.000 0.508 189 G N 0.067 108.867 108.800 0.001 0.000 2.882 189 G HA2 0.181 nan 3.960 nan 0.000 0.164 189 G HA3 0.181 nan 3.960 nan 0.000 0.164 189 G C -0.270 174.626 174.900 -0.006 0.000 1.429 189 G CA -0.178 44.925 45.100 0.006 0.000 1.059 189 G HN -0.200 8.087 8.290 -0.004 0.000 0.581 190 G N -0.027 108.767 108.800 -0.010 0.000 2.489 190 G HA2 -0.078 nan 3.960 nan 0.000 0.271 190 G HA3 -0.078 nan 3.960 nan 0.000 0.271 190 G C 0.010 174.892 174.900 -0.030 0.000 1.427 190 G CA -0.678 44.412 45.100 -0.017 0.000 1.057 190 G HN -0.025 8.263 8.290 -0.004 0.000 0.532 191 I N -1.114 119.437 120.570 -0.032 0.000 2.330 191 I HA -0.011 nan 4.170 nan 0.000 0.280 191 I C -0.142 175.939 176.117 -0.061 0.000 1.069 191 I CA -1.417 59.860 61.300 -0.038 0.000 1.873 191 I CB -3.145 34.838 38.000 -0.029 0.000 1.476 191 I HN 0.100 8.294 8.210 -0.026 0.000 0.813 192 G N 4.735 113.484 108.800 -0.085 0.000 2.398 192 G HA2 -0.146 nan 3.960 nan 0.000 0.221 192 G HA3 -0.146 nan 3.960 nan 0.000 0.221 192 G C -0.738 174.035 174.900 -0.211 0.000 1.112 192 G CA -0.274 44.740 45.100 -0.144 0.000 0.823 192 G HN 0.056 8.247 8.290 -0.075 0.055 0.487 193 G N -0.623 108.080 108.800 -0.162 0.000 2.928 193 G HA2 0.102 nan 3.960 nan 0.000 0.163 193 G HA3 0.102 nan 3.960 nan 0.000 0.163 193 G C -2.086 172.644 174.900 -0.282 0.000 1.573 193 G CA -0.492 44.533 45.100 -0.125 0.000 1.084 193 G HN -0.227 7.994 8.290 -0.115 0.000 0.569 194 Y N -2.095 118.189 120.300 -0.026 0.000 2.534 194 Y HA 0.161 nan 4.550 nan 0.000 0.345 194 Y C -1.513 174.362 175.900 -0.042 0.000 1.031 194 Y CA -0.955 57.127 58.100 -0.031 0.000 1.022 194 Y CB 3.993 42.436 38.460 -0.030 0.000 1.292 194 Y HN -0.250 8.110 8.280 0.133 0.000 0.459 195 S N 0.746 116.524 115.700 0.129 0.000 2.713 195 S HA 0.406 nan 4.470 nan 0.000 0.283 195 S C 0.334 174.957 174.600 0.039 0.000 1.161 195 S CA -1.662 56.557 58.200 0.031 0.000 0.999 195 S CB 2.761 65.957 63.200 -0.007 0.000 1.039 195 S HN 0.029 8.667 8.310 0.161 -0.231 0.548 196 A N 1.098 123.905 122.820 -0.022 0.000 1.902 196 A HA -0.255 nan 4.320 nan 0.000 0.217 196 A C 1.901 179.536 177.584 0.084 0.000 1.181 196 A CA 3.330 55.378 52.037 0.019 0.000 0.623 196 A CB -0.452 18.545 19.000 -0.004 0.000 0.818 196 A HN 0.907 9.002 8.150 -0.092 0.000 0.443 197 G N -3.007 105.863 108.800 0.116 0.000 2.442 197 G HA2 -0.354 nan 3.960 nan 0.000 0.219 197 G HA3 -0.354 nan 3.960 nan 0.000 0.219 197 G C 1.503 176.429 174.900 0.044 0.000 1.141 197 G CA 1.927 47.112 45.100 0.142 0.000 0.763 197 G HN 0.020 8.341 8.290 0.060 0.005 0.554 198 E N 1.211 121.450 120.200 0.066 0.000 2.158 198 E HA -0.225 nan 4.350 nan 0.000 0.191 198 E C 2.541 179.159 176.600 0.031 0.000 0.982 198 E CA 2.545 59.010 56.400 0.107 0.000 0.823 198 E CB -0.150 29.697 29.700 0.244 0.000 0.766 198 E HN -0.662 7.625 8.360 0.074 0.117 0.468 199 R N -0.253 120.230 120.500 -0.029 0.000 2.075 199 R HA -0.275 nan 4.340 nan 0.000 0.232 199 R C 2.361 178.555 176.300 -0.176 0.000 1.126 199 R CA 3.460 59.467 56.100 -0.155 0.000 0.963 199 R CB -0.010 30.216 30.300 -0.123 0.000 0.858 199 R HN -0.058 8.140 8.270 0.021 0.085 0.435 200 I N -0.491 119.939 120.570 -0.232 0.000 2.179 200 I HA -0.371 nan 4.170 nan 0.000 0.242 200 I C 1.303 177.231 176.117 -0.314 0.000 1.088 200 I CA 3.687 64.711 61.300 -0.459 0.000 1.357 200 I CB 0.304 37.723 38.000 -0.967 0.000 1.051 200 I HN -0.082 8.018 8.210 -0.184 0.000 0.409 201 V N -3.580 116.242 119.914 -0.154 0.000 2.515 201 V HA -0.439 nan 4.120 nan 0.000 0.250 201 V C 1.553 177.630 176.094 -0.028 0.000 1.058 201 V CA 3.371 65.669 62.300 -0.004 0.000 1.064 201 V CB -1.310 30.551 31.823 0.064 0.000 0.675 201 V HN -0.616 7.485 8.190 -0.149 0.000 0.461 202 D N 1.123 121.484 120.400 -0.067 0.000 2.084 202 D HA -0.242 nan 4.640 nan 0.000 0.196 202 D C 1.719 177.968 176.300 -0.085 0.000 0.985 202 D CA 2.747 56.700 54.000 -0.078 0.000 0.826 202 D CB -0.017 40.684 40.800 -0.165 0.000 0.978 202 D HN -0.468 7.837 8.370 -0.085 0.013 0.456 203 I N -0.115 120.389 120.570 -0.110 0.000 2.163 203 I HA -0.564 nan 4.170 nan 0.000 0.243 203 I C 2.309 178.399 176.117 -0.046 0.000 1.085 203 I CA 4.145 65.397 61.300 -0.080 0.000 1.347 203 I CB 0.109 38.072 38.000 -0.063 0.000 1.044 203 I HN -0.003 8.123 8.210 -0.140 0.000 0.408 204 I N -1.759 118.783 120.570 -0.048 0.000 2.315 204 I HA -0.526 nan 4.170 nan 0.000 0.248 204 I C 1.581 177.705 176.117 0.010 0.000 1.117 204 I CA 3.495 64.796 61.300 0.002 0.000 1.404 204 I CB -0.360 37.669 38.000 0.048 0.000 1.071 204 I HN -0.112 8.045 8.210 -0.088 0.000 0.419 205 A N -1.205 121.616 122.820 0.001 0.000 1.873 205 A HA -0.241 nan 4.320 nan 0.000 0.215 205 A C 2.538 180.119 177.584 -0.004 0.000 1.186 205 A CA 3.212 55.250 52.037 0.003 0.000 0.616 205 A CB -0.647 18.354 19.000 0.003 0.000 0.823 205 A HN 0.008 7.973 8.150 -0.008 0.180 0.442 206 T N -4.109 110.437 114.554 -0.015 0.000 2.962 206 T HA -0.274 nan 4.350 nan 0.000 0.270 206 T C 2.275 176.968 174.700 -0.011 0.000 1.088 206 T CA 3.209 65.299 62.100 -0.016 0.000 1.127 206 T CB -0.518 68.333 68.868 -0.029 0.000 0.883 206 T HN 0.233 8.459 8.240 -0.024 0.000 0.493 207 D N 1.971 122.366 120.400 -0.007 0.000 2.347 207 D HA 0.013 nan 4.640 nan 0.000 0.213 207 D C 0.788 177.091 176.300 0.004 0.000 0.985 207 D CA 1.224 55.224 54.000 -0.001 0.000 0.879 207 D CB 0.034 40.838 40.800 0.007 0.000 0.919 207 D HN -0.477 7.742 8.370 -0.007 0.146 0.526 208 I N -1.574 118.999 120.570 0.004 0.000 2.928 208 I HA -0.205 nan 4.170 nan 0.000 0.266 208 I C 0.303 176.420 176.117 0.000 0.000 1.234 208 I CA 0.947 62.250 61.300 0.004 0.000 1.483 208 I CB 0.151 38.154 38.000 0.004 0.000 1.097 208 I HN -0.637 7.405 8.210 0.003 0.170 0.455 209 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 209 Q HA 0.000 nan 4.340 nan 0.000 0.214 209 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 209 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 209 Q HN 0.000 8.219 8.270 -0.002 0.050 0.481