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_A DATA FIRST_RESID 56 DATA SEQUENCE CSPGIWQLDC THLEGKVILV AVHVASGYIE AEVIPAETGQ ETAYFLLKLA DATA SEQUENCE GRWPVKTVHT DNGSNFTSTT VKAACEWGGI KQEFGXXXXX XXQGVIESMN 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 27.745 27.740 0.008 0.000 2.134 57 S N 3.377 119.044 115.700 -0.056 0.000 2.372 57 S HA -0.204 nan 4.470 nan 0.000 0.227 57 S C 0.368 174.883 174.600 -0.141 0.000 1.044 57 S CA 4.189 62.325 58.200 -0.107 0.000 1.050 57 S CB -1.249 61.895 63.200 -0.093 0.000 0.901 57 S HN 0.590 8.874 8.310 -0.042 0.000 0.447 58 P HA 0.030 nan 4.420 nan 0.000 0.233 58 P C 0.410 177.811 177.300 0.168 0.000 1.167 58 P CA 0.726 63.864 63.100 0.063 0.000 0.770 58 P CB -0.233 31.501 31.700 0.057 0.000 0.837 59 G N -1.232 107.618 108.800 0.083 0.000 3.453 59 G HA2 0.259 nan 3.960 nan 0.000 0.263 59 G HA3 0.259 nan 3.960 nan 0.000 0.263 59 G C -2.199 172.798 174.900 0.162 0.000 1.060 59 G CA -0.567 44.642 45.100 0.182 0.000 0.793 59 G HN 0.135 8.273 8.290 0.020 0.164 0.532 60 I N 1.068 121.592 120.570 -0.078 0.000 2.353 60 I HA 0.407 nan 4.170 nan 0.000 0.293 60 I C -2.018 173.933 176.117 -0.277 0.000 0.992 60 I CA -0.112 61.088 61.300 -0.167 0.000 1.268 60 I CB 0.839 38.681 38.000 -0.263 0.000 1.387 60 I HN -0.920 7.117 8.210 -0.195 0.055 0.478 61 W N 6.353 127.529 121.300 -0.207 0.000 2.962 61 W HA 0.490 nan 4.660 nan 0.000 0.341 61 W C -1.867 174.568 176.519 -0.140 0.000 1.155 61 W CA -1.351 55.928 57.345 -0.110 0.000 1.165 61 W CB 3.453 32.914 29.460 0.002 0.000 1.435 61 W HN 0.816 9.049 8.180 0.088 0.000 0.546 62 Q N -1.301 118.598 119.800 0.164 0.000 2.353 62 Q HA 0.809 nan 4.340 nan 0.000 0.268 62 Q C -1.508 174.537 176.000 0.075 0.000 1.045 62 Q CA -0.956 54.889 55.803 0.071 0.000 0.811 62 Q CB 3.626 32.384 28.738 0.033 0.000 1.305 62 Q HN 0.564 8.958 8.270 0.208 0.000 0.447 63 L N 2.926 124.113 121.223 -0.060 0.000 2.341 63 L HA 0.806 nan 4.340 nan 0.000 0.267 63 L C -2.063 174.641 176.870 -0.277 0.000 1.009 63 L CA -0.602 54.183 54.840 -0.092 0.000 0.819 63 L CB 2.690 44.727 42.059 -0.038 0.000 1.323 63 L HN 0.340 8.480 8.230 -0.149 0.000 0.425 64 D N -0.430 119.949 120.400 -0.035 0.000 2.728 64 D HA 0.125 nan 4.640 nan 0.000 0.249 64 D C -2.344 174.046 176.300 0.150 0.000 1.225 64 D CA -0.546 53.502 54.000 0.079 0.000 0.748 64 D CB 3.672 44.470 40.800 -0.003 0.000 1.326 64 D HN 0.443 8.836 8.370 0.038 0.000 0.426 65 C N 0.931 120.330 119.300 0.165 0.000 2.376 65 C HA 0.947 nan 4.460 nan 0.000 0.335 65 C C -0.756 174.144 174.990 -0.149 0.000 1.229 65 C CA -1.293 57.696 59.018 -0.047 0.000 1.867 65 C CB 1.765 29.449 27.740 -0.093 0.000 2.319 65 C HN 0.488 8.887 8.230 0.282 0.000 0.515 66 T N 3.623 117.999 114.554 -0.296 0.000 2.888 66 T HA 0.439 nan 4.350 nan 0.000 0.288 66 T C -2.475 171.901 174.700 -0.541 0.000 1.063 66 T CA -1.657 60.293 62.100 -0.249 0.000 1.010 66 T CB 2.579 71.398 68.868 -0.081 0.000 1.214 66 T HN 0.674 8.738 8.240 -0.293 0.000 0.533 67 H N 0.373 119.448 119.070 0.009 0.000 2.806 67 H HA 0.873 nan 4.556 nan 0.000 0.367 67 H C -1.703 173.630 175.328 0.009 0.000 1.136 67 H CA -0.924 55.128 56.048 0.007 0.000 1.178 67 H CB 3.605 33.371 29.762 0.006 0.000 1.718 67 H HN 0.259 8.597 8.280 0.097 0.000 0.540 68 L N 0.021 121.313 121.223 0.115 0.000 2.526 68 L HA 0.127 nan 4.340 nan 0.000 0.263 68 L C -0.276 176.633 176.870 0.065 0.000 0.943 68 L CA -0.104 54.780 54.840 0.072 0.000 0.859 68 L CB 3.428 45.513 42.059 0.044 0.000 1.313 68 L HN -0.051 8.246 8.230 0.112 0.000 0.406 69 E N 1.369 121.601 120.200 0.053 0.000 2.440 69 E HA -0.424 nan 4.350 nan 0.000 0.246 69 E C -0.054 176.574 176.600 0.046 0.000 1.165 69 E CA 0.688 57.114 56.400 0.043 0.000 0.726 69 E CB -1.617 28.107 29.700 0.040 0.000 1.271 69 E HN 0.972 9.361 8.360 0.049 0.000 0.397 70 G N -6.563 102.269 108.800 0.053 0.000 2.168 70 G HA2 -0.351 nan 3.960 nan 0.000 0.263 70 G HA3 -0.351 nan 3.960 nan 0.000 0.263 70 G C -0.580 174.364 174.900 0.073 0.000 0.977 70 G CA 0.244 45.373 45.100 0.049 0.000 0.659 70 G HN 0.180 8.486 8.290 0.059 0.020 0.533 71 K N -0.472 119.983 120.400 0.091 0.000 2.221 71 K HA 0.416 nan 4.320 nan 0.000 0.243 71 K C -1.271 175.393 176.600 0.106 0.000 0.968 71 K CA -1.286 55.052 56.287 0.084 0.000 0.846 71 K CB 3.063 35.593 32.500 0.051 0.000 1.141 71 K HN -0.437 7.683 8.250 0.087 0.182 0.434 72 V N 0.659 120.604 119.914 0.052 0.000 2.439 72 V HA 0.570 nan 4.120 nan 0.000 0.282 72 V C -0.885 175.140 176.094 -0.115 0.000 1.039 72 V CA -0.552 61.708 62.300 -0.067 0.000 0.913 72 V CB 0.432 32.237 31.823 -0.030 0.000 0.983 72 V HN 0.490 8.707 8.190 0.045 0.000 0.460 73 I N 6.451 126.901 120.570 -0.200 0.000 2.382 73 I HA 0.484 nan 4.170 nan 0.000 0.286 73 I C -1.818 174.186 176.117 -0.189 0.000 1.002 73 I CA -1.265 59.950 61.300 -0.142 0.000 1.135 73 I CB 2.295 40.235 38.000 -0.100 0.000 1.288 73 I HN 0.581 8.588 8.210 -0.338 0.000 0.448 74 L N 9.479 130.565 121.223 -0.228 0.000 2.290 74 L HA 0.608 nan 4.340 nan 0.000 0.284 74 L C -2.305 174.338 176.870 -0.379 0.000 1.078 74 L CA -0.731 53.888 54.840 -0.368 0.000 0.815 74 L CB 1.064 42.745 42.059 -0.631 0.000 1.162 74 L HN 0.530 8.644 8.230 -0.194 0.000 0.435 75 V N 6.816 126.599 119.914 -0.219 0.000 2.588 75 V HA 0.710 nan 4.120 nan 0.000 0.304 75 V C -2.157 173.966 176.094 0.049 0.000 1.042 75 V CA -1.833 60.430 62.300 -0.062 0.000 0.877 75 V CB 2.877 34.679 31.823 -0.034 0.000 0.996 75 V HN 0.808 8.911 8.190 -0.145 0.000 0.425 76 A N 6.446 129.407 122.820 0.236 0.000 2.365 76 A HA 0.974 nan 4.320 nan 0.000 0.318 76 A C -2.456 175.348 177.584 0.367 0.000 1.091 76 A CA -1.959 50.306 52.037 0.381 0.000 0.763 76 A CB 3.068 22.424 19.000 0.593 0.000 1.248 76 A HN 0.877 9.196 8.150 0.281 0.000 0.442 77 V N 1.998 122.117 119.914 0.342 0.000 2.638 77 V HA 0.526 nan 4.120 nan 0.000 0.306 77 V C -1.536 174.542 176.094 -0.026 0.000 1.052 77 V CA -1.115 61.274 62.300 0.148 0.000 0.885 77 V CB 3.067 34.901 31.823 0.020 0.000 0.999 77 V HN 0.713 9.112 8.190 0.349 0.000 0.424 78 H N 8.049 126.818 119.070 -0.501 0.000 2.969 78 H HA 0.255 nan 4.556 nan 0.000 0.269 78 H C 0.628 175.642 175.328 -0.523 0.000 1.223 78 H CA 0.157 55.548 56.048 -1.095 0.000 1.400 78 H CB 0.727 29.656 29.762 -1.388 0.000 1.500 78 H HN 0.653 8.856 8.280 -0.129 0.000 0.486 79 V N 7.178 126.721 119.914 -0.617 0.000 2.236 79 V HA -0.515 nan 4.120 nan 0.000 0.255 79 V C 1.185 177.043 176.094 -0.394 0.000 1.068 79 V CA 3.649 65.709 62.300 -0.399 0.000 1.044 79 V CB -0.760 30.877 31.823 -0.309 0.000 0.653 79 V HN 0.234 8.049 8.190 -0.626 0.000 0.448 80 A N -2.970 119.494 122.820 -0.592 0.000 2.234 80 A HA -0.193 nan 4.320 nan 0.000 0.216 80 A C 0.506 177.974 177.584 -0.194 0.000 1.167 80 A CA 2.466 54.283 52.037 -0.367 0.000 0.698 80 A CB -0.051 18.730 19.000 -0.365 0.000 0.779 80 A HN 0.450 8.068 8.150 -0.886 0.000 0.475 81 S N -5.232 110.392 115.700 -0.128 0.000 2.648 81 S HA 0.121 nan 4.470 nan 0.000 0.270 81 S C 0.996 175.596 174.600 -0.000 0.000 1.080 81 S CA 0.177 58.365 58.200 -0.020 0.000 1.159 81 S CB 1.981 65.207 63.200 0.043 0.000 1.091 81 S HN -0.318 7.779 8.310 -0.229 0.075 0.605 82 G N 2.246 111.041 108.800 -0.007 0.000 2.176 82 G HA2 -0.462 nan 3.960 nan 0.000 0.253 82 G HA3 -0.462 nan 3.960 nan 0.000 0.253 82 G C -1.156 173.842 174.900 0.164 0.000 0.979 82 G CA 0.477 45.612 45.100 0.059 0.000 0.641 82 G HN -0.013 8.231 8.290 -0.077 0.000 0.530 83 Y N 1.684 121.968 120.300 -0.027 0.000 2.511 83 Y HA -0.217 nan 4.550 nan 0.000 0.332 83 Y C -1.616 174.299 175.900 0.025 0.000 1.177 83 Y CA 0.832 58.920 58.100 -0.020 0.000 1.422 83 Y CB 0.670 38.993 38.460 -0.229 0.000 1.271 83 Y HN -0.924 7.361 8.280 0.146 0.082 0.550 84 I N 1.213 121.437 120.570 -0.576 0.000 3.042 84 I HA 0.893 nan 4.170 nan 0.000 0.310 84 I C -1.673 174.185 176.117 -0.431 0.000 1.117 84 I CA -2.032 59.060 61.300 -0.346 0.000 1.003 84 I CB 4.307 42.162 38.000 -0.242 0.000 1.228 84 I HN -0.051 8.060 8.210 -0.689 -0.315 0.443 85 E N 0.800 120.994 120.200 -0.009 0.000 2.290 85 E HA 0.375 nan 4.350 nan 0.000 0.274 85 E C -2.408 174.373 176.600 0.300 0.000 0.889 85 E CA -0.544 55.939 56.400 0.139 0.000 0.760 85 E CB 4.727 34.570 29.700 0.239 0.000 1.206 85 E HN 0.153 8.587 8.360 0.122 0.000 0.419 86 A N 3.235 126.205 122.820 0.249 0.000 2.556 86 A HA 0.837 nan 4.320 nan 0.000 0.294 86 A C -2.048 175.683 177.584 0.246 0.000 1.091 86 A CA -1.266 50.900 52.037 0.215 0.000 0.704 86 A CB 3.428 22.468 19.000 0.066 0.000 1.300 86 A HN 0.202 8.465 8.150 0.189 0.000 0.406 87 E N 1.067 121.364 120.200 0.162 0.000 2.422 87 E HA 0.152 nan 4.350 nan 0.000 0.289 87 E C -1.828 174.803 176.600 0.053 0.000 0.985 87 E CA -0.312 56.182 56.400 0.157 0.000 0.812 87 E CB 3.452 33.338 29.700 0.310 0.000 1.226 87 E HN 0.349 8.727 8.360 0.030 0.000 0.419 88 V N 4.990 124.933 119.914 0.050 0.000 2.521 88 V HA 0.241 nan 4.120 nan 0.000 0.286 88 V C 0.086 176.198 176.094 0.030 0.000 1.034 88 V CA 1.241 63.552 62.300 0.019 0.000 1.045 88 V CB -0.736 31.104 31.823 0.029 0.000 0.974 88 V HN 0.518 8.748 8.190 0.068 0.000 0.480 89 I N 2.060 122.631 120.570 0.002 0.000 2.493 89 I HA 0.649 nan 4.170 nan 0.000 0.298 89 I C -1.116 175.006 176.117 0.009 0.000 0.998 89 I CA -3.629 57.681 61.300 0.018 0.000 1.137 89 I CB 1.453 39.451 38.000 -0.004 0.000 1.310 89 I HN 0.251 8.445 8.210 -0.026 0.000 0.445 90 P HA -0.210 nan 4.420 nan 0.000 0.216 90 P C -1.273 176.028 177.300 0.001 0.000 1.150 90 P CA 1.983 65.086 63.100 0.005 0.000 0.843 90 P CB 0.068 31.767 31.700 -0.002 0.000 0.787 91 A N -3.522 119.294 122.820 -0.006 0.000 2.574 91 A HA 0.154 nan 4.320 nan 0.000 0.297 91 A C -2.110 175.456 177.584 -0.029 0.000 1.062 91 A CA -1.137 50.894 52.037 -0.010 0.000 0.686 91 A CB 2.046 21.037 19.000 -0.014 0.000 1.285 91 A HN -0.857 7.276 8.150 -0.008 0.012 0.403 92 E N 1.594 121.777 120.200 -0.028 0.000 2.467 92 E HA -0.076 nan 4.350 nan 0.000 0.321 92 E C -1.109 175.432 176.600 -0.097 0.000 1.388 92 E CA -0.467 55.891 56.400 -0.070 0.000 1.508 92 E CB -1.238 28.450 29.700 -0.020 0.000 1.250 92 E HN 0.315 8.673 8.360 -0.004 0.000 0.500 93 T N -2.289 112.211 114.554 -0.090 0.000 2.952 93 T HA 0.312 nan 4.350 nan 0.000 0.286 93 T C 1.007 175.649 174.700 -0.097 0.000 1.024 93 T CA -2.200 59.852 62.100 -0.080 0.000 1.029 93 T CB 2.908 71.749 68.868 -0.047 0.000 1.094 93 T HN -0.340 7.798 8.240 -0.077 0.055 0.515 94 G N -0.452 108.305 108.800 -0.071 0.000 2.432 94 G HA2 -0.348 nan 3.960 nan 0.000 0.219 94 G HA3 -0.348 nan 3.960 nan 0.000 0.219 94 G C 0.892 175.787 174.900 -0.008 0.000 1.135 94 G CA 2.459 47.531 45.100 -0.047 0.000 0.767 94 G HN 0.495 8.750 8.290 -0.058 0.000 0.550 95 Q N 1.206 121.002 119.800 -0.008 0.000 2.020 95 Q HA -0.244 nan 4.340 nan 0.000 0.202 95 Q C 2.541 178.569 176.000 0.046 0.000 0.982 95 Q CA 3.857 59.666 55.803 0.008 0.000 0.838 95 Q CB -0.222 28.505 28.738 -0.020 0.000 0.899 95 Q HN 0.229 8.469 8.270 -0.022 0.017 0.423 96 E N -1.277 118.941 120.200 0.030 0.000 2.110 96 E HA -0.284 nan 4.350 nan 0.000 0.193 96 E C 2.593 179.271 176.600 0.130 0.000 0.988 96 E CA 2.651 59.102 56.400 0.086 0.000 0.804 96 E CB -0.392 29.327 29.700 0.031 0.000 0.745 96 E HN -0.536 7.821 8.360 -0.005 0.000 0.458 97 T N 2.100 116.675 114.554 0.035 0.000 2.777 97 T HA -0.193 nan 4.350 nan 0.000 0.266 97 T C 1.841 176.641 174.700 0.167 0.000 1.040 97 T CA 4.617 66.742 62.100 0.041 0.000 1.141 97 T CB -0.545 68.250 68.868 -0.123 0.000 0.868 97 T HN -0.061 8.166 8.240 -0.022 0.000 0.444 98 A N 1.776 124.680 122.820 0.140 0.000 1.933 98 A HA -0.211 nan 4.320 nan 0.000 0.218 98 A C 1.291 178.988 177.584 0.188 0.000 1.175 98 A CA 3.048 55.176 52.037 0.152 0.000 0.628 98 A CB -0.951 18.115 19.000 0.109 0.000 0.814 98 A HN 0.347 8.451 8.150 0.098 0.105 0.444 99 Y N 0.043 120.383 120.300 0.065 0.000 2.145 99 Y HA -0.411 nan 4.550 nan 0.000 0.286 99 Y C 1.396 177.353 175.900 0.094 0.000 1.145 99 Y CA 2.336 60.466 58.100 0.050 0.000 1.148 99 Y CB -0.071 38.413 38.460 0.039 0.000 0.981 99 Y HN -0.379 8.066 8.280 0.290 0.009 0.507 100 F N -0.008 119.922 119.950 -0.033 0.000 2.134 100 F HA -0.430 nan 4.527 nan 0.000 0.299 100 F C 1.395 177.138 175.800 -0.095 0.000 1.097 100 F CA 4.180 62.121 58.000 -0.099 0.000 1.264 100 F CB 0.262 39.264 39.000 0.003 0.000 1.001 100 F HN -0.253 8.274 8.300 0.378 0.000 0.479 101 L N -1.118 120.225 121.223 0.200 0.000 2.046 101 L HA -0.473 nan 4.340 nan 0.000 0.208 101 L C 1.965 178.804 176.870 -0.051 0.000 1.077 101 L CA 3.399 58.291 54.840 0.086 0.000 0.747 101 L CB -0.234 41.917 42.059 0.154 0.000 0.896 101 L HN 0.019 8.427 8.230 0.297 0.000 0.432 102 L N -1.646 119.549 121.223 -0.047 0.000 2.046 102 L HA -0.522 nan 4.340 nan 0.000 0.208 102 L C 2.071 178.851 176.870 -0.150 0.000 1.077 102 L CA 3.331 58.135 54.840 -0.059 0.000 0.747 102 L CB -0.487 41.533 42.059 -0.065 0.000 0.896 102 L HN -0.072 8.153 8.230 -0.008 0.000 0.432 103 K N -1.075 119.151 120.400 -0.290 0.000 2.026 103 K HA -0.397 nan 4.320 nan 0.000 0.208 103 K C 2.639 179.055 176.600 -0.307 0.000 1.048 103 K CA 3.301 59.386 56.287 -0.336 0.000 0.929 103 K CB -0.219 31.997 32.500 -0.475 0.000 0.713 103 K HN -0.717 7.327 8.250 -0.344 0.000 0.439 104 L N -1.512 119.479 121.223 -0.387 0.000 2.012 104 L HA -0.383 nan 4.340 nan 0.000 0.210 104 L C 1.430 178.156 176.870 -0.240 0.000 1.073 104 L CA 3.005 57.632 54.840 -0.355 0.000 0.748 104 L CB -0.292 41.474 42.059 -0.488 0.000 0.891 104 L HN -0.113 7.832 8.230 -0.474 0.000 0.431 105 A N -3.049 119.657 122.820 -0.189 0.000 2.015 105 A HA -0.175 nan 4.320 nan 0.000 0.219 105 A C 2.384 179.931 177.584 -0.062 0.000 1.163 105 A CA 2.751 54.728 52.037 -0.101 0.000 0.646 105 A CB -0.721 18.264 19.000 -0.026 0.000 0.806 105 A HN 0.265 8.306 8.150 -0.182 0.000 0.448 106 G N -3.886 104.864 108.800 -0.083 0.000 2.712 106 G HA2 -0.137 nan 3.960 nan 0.000 0.212 106 G HA3 -0.137 nan 3.960 nan 0.000 0.212 106 G C 0.028 174.829 174.900 -0.165 0.000 1.142 106 G CA 0.639 45.692 45.100 -0.078 0.000 0.789 106 G HN -0.152 7.959 8.290 -0.108 0.115 0.535 107 R N -0.118 120.231 120.500 -0.253 0.000 2.103 107 R HA 0.095 nan 4.340 nan 0.000 0.212 107 R C -0.545 175.366 176.300 -0.648 0.000 1.107 107 R CA 1.118 56.912 56.100 -0.510 0.000 1.025 107 R CB 1.413 31.357 30.300 -0.595 0.000 0.929 107 R HN -0.584 7.380 8.270 -0.211 0.179 0.456 108 W N -3.249 118.001 121.300 -0.083 0.000 2.850 108 W HA 0.431 nan 4.660 nan 0.000 0.349 108 W C -2.153 174.374 176.519 0.014 0.000 1.133 108 W CA -3.167 54.177 57.345 -0.002 0.000 1.117 108 W CB 0.374 29.926 29.460 0.153 0.000 1.442 108 W HN -0.336 7.798 8.180 -0.077 0.000 0.575 109 P HA -0.001 nan 4.420 nan 0.000 0.252 109 P C -1.743 175.734 177.300 0.295 0.000 1.727 109 P CA -0.285 62.954 63.100 0.231 0.000 1.134 109 P CB -1.332 30.485 31.700 0.196 0.000 1.876 110 V N 3.020 123.040 119.914 0.176 0.000 2.387 110 V HA -0.106 nan 4.120 nan 0.000 0.260 110 V C -0.238 175.919 176.094 0.104 0.000 1.054 110 V CA 0.251 62.620 62.300 0.116 0.000 0.967 110 V CB -1.144 30.574 31.823 -0.176 0.000 1.036 110 V HN -0.226 7.996 8.190 0.098 0.027 0.481 111 K N 6.500 126.990 120.400 0.150 0.000 2.287 111 K HA 0.191 nan 4.320 nan 0.000 0.199 111 K C -0.312 176.313 176.600 0.042 0.000 1.061 111 K CA 1.302 57.635 56.287 0.076 0.000 0.976 111 K CB 2.059 34.600 32.500 0.068 0.000 0.898 111 K HN 0.466 8.758 8.250 0.246 0.106 0.492 112 T N 0.568 115.144 114.554 0.038 0.000 2.921 112 T HA 0.624 nan 4.350 nan 0.000 0.297 112 T C -2.294 172.342 174.700 -0.107 0.000 1.013 112 T CA 0.034 62.100 62.100 -0.056 0.000 0.990 112 T CB 2.812 71.605 68.868 -0.125 0.000 1.023 112 T HN -0.353 7.949 8.240 0.102 0.000 0.447 113 V N 0.254 120.106 119.914 -0.103 0.000 2.495 113 V HA 0.897 nan 4.120 nan 0.000 0.298 113 V C -1.834 174.198 176.094 -0.103 0.000 1.031 113 V CA -3.070 59.179 62.300 -0.085 0.000 0.871 113 V CB 1.442 33.260 31.823 -0.010 0.000 0.988 113 V HN 0.753 8.897 8.190 -0.077 0.000 0.432 114 H N 6.581 125.594 119.070 -0.095 0.000 2.481 114 H HA 0.743 nan 4.556 nan 0.000 0.333 114 H C -0.856 174.339 175.328 -0.222 0.000 1.066 114 H CA -1.694 54.258 56.048 -0.160 0.000 1.209 114 H CB 2.084 31.786 29.762 -0.101 0.000 1.445 114 H HN 0.624 8.867 8.280 -0.061 0.000 0.488 115 T N 0.722 115.180 114.554 -0.160 0.000 2.812 115 T HA 0.525 nan 4.350 nan 0.000 0.294 115 T C -1.615 173.036 174.700 -0.082 0.000 1.159 115 T CA -2.392 59.511 62.100 -0.329 0.000 1.008 115 T CB 2.933 71.360 68.868 -0.735 0.000 1.289 115 T HN 0.410 8.549 8.240 -0.167 0.000 0.514 116 D N -0.280 120.080 120.400 -0.066 0.000 2.469 116 D HA 0.062 nan 4.640 nan 0.000 0.278 116 D C 0.077 176.529 176.300 0.254 0.000 1.231 116 D CA -1.398 52.665 54.000 0.105 0.000 1.075 116 D CB 0.739 41.593 40.800 0.089 0.000 1.121 116 D HN 0.042 8.262 8.370 -0.251 0.000 0.571 117 N N -1.000 117.807 118.700 0.178 0.000 2.520 117 N HA -0.202 nan 4.740 nan 0.000 0.185 117 N C 0.635 176.221 175.510 0.127 0.000 1.068 117 N CA 0.597 53.710 53.050 0.105 0.000 0.911 117 N CB 0.452 38.969 38.487 0.050 0.000 0.961 117 N HN 0.369 8.827 8.380 0.131 0.000 0.446 118 G N 0.640 109.589 108.800 0.249 0.000 2.187 118 G HA2 -0.223 nan 3.960 nan 0.000 0.239 118 G HA3 -0.223 nan 3.960 nan 0.000 0.239 118 G C 0.496 175.477 174.900 0.136 0.000 1.200 118 G CA 0.285 45.523 45.100 0.230 0.000 0.888 118 G HN -0.359 8.318 8.290 0.301 -0.207 0.482 119 S N 4.741 120.463 115.700 0.036 0.000 2.380 119 S HA -0.498 nan 4.470 nan 0.000 0.229 119 S C 1.546 176.128 174.600 -0.031 0.000 1.043 119 S CA 3.964 62.160 58.200 -0.006 0.000 1.038 119 S CB -0.376 62.811 63.200 -0.020 0.000 0.872 119 S HN 0.618 8.948 8.310 0.033 0.000 0.456 120 N N 0.667 119.292 118.700 -0.124 0.000 2.120 120 N HA -0.256 nan 4.740 nan 0.000 0.188 120 N C 1.966 177.365 175.510 -0.185 0.000 1.024 120 N CA 2.515 55.427 53.050 -0.231 0.000 0.852 120 N CB -1.220 37.009 38.487 -0.431 0.000 1.003 120 N HN 0.240 8.526 8.380 -0.139 0.010 0.424 121 F N -0.098 119.922 119.950 0.116 0.000 2.367 121 F HA 0.003 nan 4.527 nan 0.000 0.298 121 F C 1.911 177.894 175.800 0.305 0.000 1.094 121 F CA 2.508 60.632 58.000 0.208 0.000 1.409 121 F CB -0.227 38.926 39.000 0.255 0.000 1.064 121 F HN -0.296 7.846 8.300 -0.118 0.087 0.528 122 T N -5.732 108.994 114.554 0.286 0.000 3.081 122 T HA 0.052 nan 4.350 nan 0.000 0.250 122 T C 0.840 175.586 174.700 0.078 0.000 1.100 122 T CA -0.255 61.894 62.100 0.081 0.000 1.038 122 T CB 0.037 68.787 68.868 -0.197 0.000 0.962 122 T HN -0.320 7.922 8.240 0.197 0.117 0.516 123 S N 3.122 118.873 115.700 0.084 0.000 2.566 123 S HA -0.045 nan 4.470 nan 0.000 0.280 123 S C 1.737 176.384 174.600 0.079 0.000 1.343 123 S CA 0.567 58.799 58.200 0.054 0.000 1.036 123 S CB 1.681 64.898 63.200 0.029 0.000 0.866 123 S HN -0.504 7.699 8.310 0.093 0.162 0.526 124 T N -1.120 113.467 114.554 0.055 0.000 2.867 124 T HA -0.121 nan 4.350 nan 0.000 0.268 124 T C 2.252 176.993 174.700 0.068 0.000 1.057 124 T CA 3.422 65.559 62.100 0.063 0.000 1.136 124 T CB -0.373 68.521 68.868 0.043 0.000 0.874 124 T HN 0.362 8.624 8.240 0.036 0.000 0.466 125 T N 2.882 117.469 114.554 0.055 0.000 2.777 125 T HA -0.117 nan 4.350 nan 0.000 0.266 125 T C 1.717 176.465 174.700 0.080 0.000 1.040 125 T CA 3.527 65.659 62.100 0.053 0.000 1.141 125 T CB -0.537 68.350 68.868 0.031 0.000 0.868 125 T HN -0.102 8.151 8.240 0.043 0.013 0.444 126 V N 2.944 122.918 119.914 0.100 0.000 2.427 126 V HA -0.371 nan 4.120 nan 0.000 0.248 126 V C 1.291 177.477 176.094 0.153 0.000 1.051 126 V CA 4.214 66.597 62.300 0.138 0.000 1.048 126 V CB -0.876 31.054 31.823 0.179 0.000 0.666 126 V HN -0.442 7.802 8.190 0.090 0.000 0.456 127 K N -0.199 120.293 120.400 0.153 0.000 2.032 127 K HA -0.419 nan 4.320 nan 0.000 0.209 127 K C 1.864 178.544 176.600 0.134 0.000 1.048 127 K CA 3.713 60.092 56.287 0.153 0.000 0.927 127 K CB -0.193 32.393 32.500 0.144 0.000 0.712 127 K HN -0.163 8.106 8.250 0.144 0.068 0.441 128 A N -1.905 120.986 122.820 0.119 0.000 1.902 128 A HA -0.228 nan 4.320 nan 0.000 0.217 128 A C 1.951 179.633 177.584 0.163 0.000 1.181 128 A CA 2.891 55.003 52.037 0.124 0.000 0.623 128 A CB -0.954 18.101 19.000 0.092 0.000 0.818 128 A HN 0.059 8.273 8.150 0.107 0.000 0.443 129 A N -1.480 121.425 122.820 0.143 0.000 1.865 129 A HA -0.374 nan 4.320 nan 0.000 0.217 129 A C 1.737 179.451 177.584 0.217 0.000 1.191 129 A CA 3.324 55.461 52.037 0.166 0.000 0.623 129 A CB -0.737 18.339 19.000 0.126 0.000 0.826 129 A HN -0.160 7.992 8.150 0.120 0.070 0.444 130 C N -1.470 117.930 119.300 0.166 0.000 2.429 130 C HA -0.368 nan 4.460 nan 0.000 0.277 130 C C 2.100 177.168 174.990 0.130 0.000 1.262 130 C CA 4.325 63.425 59.018 0.137 0.000 1.733 130 C CB -2.126 25.679 27.740 0.109 0.000 2.010 130 C HN 0.296 8.617 8.230 0.153 0.000 0.483 131 E N 0.087 120.372 120.200 0.141 0.000 2.072 131 E HA -0.321 nan 4.350 nan 0.000 0.191 131 E C 2.437 179.106 176.600 0.116 0.000 0.985 131 E CA 2.971 59.438 56.400 0.111 0.000 0.801 131 E CB -0.182 29.584 29.700 0.110 0.000 0.750 131 E HN -0.190 8.184 8.360 0.150 0.077 0.452 132 W N 0.518 121.834 121.300 0.026 0.000 2.358 132 W HA -0.231 nan 4.660 nan 0.000 0.303 132 W C 1.795 178.321 176.519 0.012 0.000 1.208 132 W CA 2.621 59.977 57.345 0.019 0.000 1.274 132 W CB 0.404 29.876 29.460 0.021 0.000 1.138 132 W HN 0.101 8.485 8.180 0.341 0.000 0.515 133 G N -5.311 103.623 108.800 0.222 0.000 2.813 133 G HA2 -0.079 nan 3.960 nan 0.000 0.209 133 G HA3 -0.079 nan 3.960 nan 0.000 0.209 133 G C 0.381 175.253 174.900 -0.047 0.000 1.150 133 G CA -0.235 44.910 45.100 0.075 0.000 0.785 133 G HN -0.262 8.234 8.290 0.343 0.000 0.535 134 G N 0.785 109.561 108.800 -0.041 0.000 2.198 134 G HA2 -0.347 nan 3.960 nan 0.000 0.257 134 G HA3 -0.347 nan 3.960 nan 0.000 0.257 134 G C -0.395 174.503 174.900 -0.003 0.000 1.042 134 G CA 0.095 45.170 45.100 -0.041 0.000 0.791 134 G HN -0.411 7.692 8.290 -0.008 0.183 0.502 135 I N -0.670 119.914 120.570 0.024 0.000 2.359 135 I HA 0.027 nan 4.170 nan 0.000 0.294 135 I C -1.401 174.731 176.117 0.025 0.000 0.987 135 I CA -0.672 60.644 61.300 0.027 0.000 1.225 135 I CB 1.101 39.123 38.000 0.036 0.000 1.366 135 I HN 0.077 8.200 8.210 0.041 0.112 0.466 136 K N 7.336 127.744 120.400 0.013 0.000 2.172 136 K HA 0.200 nan 4.320 nan 0.000 0.276 136 K C -1.460 175.127 176.600 -0.022 0.000 1.013 136 K CA -1.278 55.014 56.287 0.007 0.000 0.913 136 K CB 1.966 34.473 32.500 0.012 0.000 1.055 136 K HN 0.712 8.862 8.250 0.012 0.107 0.461 137 Q N 3.228 122.997 119.800 -0.052 0.000 2.257 137 Q HA 0.570 nan 4.340 nan 0.000 0.262 137 Q C -0.776 175.065 176.000 -0.265 0.000 0.997 137 Q CA -0.806 54.881 55.803 -0.194 0.000 0.873 137 Q CB 2.900 31.473 28.738 -0.275 0.000 1.312 137 Q HN 0.268 8.526 8.270 -0.019 0.000 0.450 138 E N 0.638 120.606 120.200 -0.387 0.000 2.290 138 E HA 0.314 nan 4.350 nan 0.000 0.274 138 E C -1.850 174.464 176.600 -0.477 0.000 0.889 138 E CA -0.988 55.242 56.400 -0.283 0.000 0.760 138 E CB 3.574 33.274 29.700 -0.001 0.000 1.206 138 E HN 0.168 8.286 8.360 -0.404 0.000 0.419 139 F N 2.084 122.045 119.950 0.017 0.000 2.469 139 F HA 0.851 nan 4.527 nan 0.000 0.332 139 F C 0.196 175.975 175.800 -0.035 0.000 1.103 139 F CA -1.089 56.911 58.000 0.000 0.000 0.979 139 F CB 2.159 41.175 39.000 0.028 0.000 1.137 139 F HN 0.093 8.419 8.300 0.044 0.000 0.463 149 G N 1.821 110.612 108.800 -0.014 0.000 2.517 149 G HA2 -0.263 nan 3.960 nan 0.000 0.222 149 G HA3 -0.263 nan 3.960 nan 0.000 0.222 149 G C 0.897 175.790 174.900 -0.012 0.000 1.109 149 G CA 1.846 46.940 45.100 -0.011 0.000 0.746 149 G HN 0.195 8.476 8.290 -0.015 0.000 0.576 150 V N 2.783 122.687 119.914 -0.017 0.000 2.219 150 V HA -0.456 nan 4.120 nan 0.000 0.248 150 V C 1.783 177.865 176.094 -0.020 0.000 1.053 150 V CA 2.985 65.272 62.300 -0.021 0.000 1.009 150 V CB -0.225 31.578 31.823 -0.032 0.000 0.636 150 V HN -0.434 7.702 8.190 -0.019 0.043 0.445 151 I N -0.575 119.984 120.570 -0.019 0.000 2.335 151 I HA -0.562 nan 4.170 nan 0.000 0.251 151 I C 1.256 177.363 176.117 -0.017 0.000 1.129 151 I CA 2.755 64.044 61.300 -0.018 0.000 1.402 151 I CB -0.144 37.846 38.000 -0.016 0.000 1.069 151 I HN -0.422 7.778 8.210 -0.017 0.000 0.424 152 E N -0.743 119.451 120.200 -0.010 0.000 2.051 152 E HA -0.421 nan 4.350 nan 0.000 0.192 152 E C 2.588 179.184 176.600 -0.007 0.000 0.991 152 E CA 3.483 59.880 56.400 -0.004 0.000 0.799 152 E CB -0.369 29.332 29.700 0.001 0.000 0.748 152 E HN -0.464 7.872 8.360 -0.010 0.018 0.449 153 S N 0.466 116.161 115.700 -0.008 0.000 2.368 153 S HA -0.273 nan 4.470 nan 0.000 0.225 153 S C 2.152 176.743 174.600 -0.015 0.000 1.030 153 S CA 3.472 61.670 58.200 -0.004 0.000 0.999 153 S CB -0.476 62.725 63.200 0.002 0.000 0.844 153 S HN -0.125 8.103 8.310 -0.009 0.077 0.459 154 M N 1.518 121.096 119.600 -0.037 0.000 2.086 154 M HA -0.318 nan 4.480 nan 0.000 0.261 154 M C 2.148 178.397 176.300 -0.085 0.000 1.067 154 M CA 2.283 57.528 55.300 -0.092 0.000 1.116 154 M CB -1.288 31.241 32.600 -0.118 0.000 1.348 154 M HN 0.074 8.346 8.290 -0.031 0.000 0.407 155 N N -0.241 118.428 118.700 -0.051 0.000 2.104 155 N HA -0.334 nan 4.740 nan 0.000 0.190 155 N C 2.409 177.906 175.510 -0.022 0.000 1.024 155 N CA 3.096 56.124 53.050 -0.037 0.000 0.853 155 N CB -0.663 37.813 38.487 -0.019 0.000 1.008 155 N HN -0.153 8.202 8.380 -0.040 0.000 0.424 156 K N 0.742 121.135 120.400 -0.012 0.000 2.002 156 K HA -0.345 nan 4.320 nan 0.000 0.209 156 K C 2.089 178.691 176.600 0.003 0.000 1.048 156 K CA 3.662 59.950 56.287 0.001 0.000 0.930 156 K CB 0.096 32.600 32.500 0.006 0.000 0.714 156 K HN -0.338 7.897 8.250 -0.013 0.007 0.438 157 E N -0.368 119.832 120.200 0.000 0.000 2.150 157 E HA -0.281 nan 4.350 nan 0.000 0.193 157 E C 2.271 178.877 176.600 0.010 0.000 0.985 157 E CA 2.858 59.269 56.400 0.018 0.000 0.814 157 E CB 0.053 29.781 29.700 0.047 0.000 0.752 157 E HN -0.185 8.171 8.360 -0.007 0.000 0.466 158 L N 0.144 121.347 121.223 -0.034 0.000 2.017 158 L HA -0.355 nan 4.340 nan 0.000 0.208 158 L C 1.500 178.370 176.870 0.001 0.000 1.073 158 L CA 3.504 58.323 54.840 -0.035 0.000 0.745 158 L CB -0.146 41.871 42.059 -0.069 0.000 0.894 158 L HN 0.420 8.512 8.230 -0.055 0.106 0.432 159 K N -1.851 118.549 120.400 0.000 0.000 2.103 159 K HA -0.459 nan 4.320 nan 0.000 0.207 159 K C 2.254 178.867 176.600 0.021 0.000 1.048 159 K CA 3.887 60.182 56.287 0.012 0.000 0.930 159 K CB -0.406 32.102 32.500 0.013 0.000 0.716 159 K HN -0.205 8.040 8.250 -0.008 0.000 0.444 160 K N 0.084 120.498 120.400 0.023 0.000 2.002 160 K HA -0.274 nan 4.320 nan 0.000 0.209 160 K C 2.370 178.991 176.600 0.035 0.000 1.048 160 K CA 3.266 59.570 56.287 0.029 0.000 0.930 160 K CB -0.118 32.401 32.500 0.032 0.000 0.714 160 K HN -0.508 7.650 8.250 0.019 0.103 0.438 161 I N -0.628 119.969 120.570 0.045 0.000 2.226 161 I HA -0.520 nan 4.170 nan 0.000 0.245 161 I C 2.107 178.252 176.117 0.047 0.000 1.100 161 I CA 3.848 65.182 61.300 0.056 0.000 1.374 161 I CB -0.122 37.926 38.000 0.081 0.000 1.057 161 I HN -0.037 8.200 8.210 0.045 0.000 0.413 162 I N -0.658 119.936 120.570 0.040 0.000 2.208 162 I HA -0.581 nan 4.170 nan 0.000 0.245 162 I C 2.108 178.242 176.117 0.030 0.000 1.097 162 I CA 4.085 65.406 61.300 0.035 0.000 1.363 162 I CB -0.649 37.369 38.000 0.030 0.000 1.051 162 I HN 0.474 8.599 8.210 0.036 0.106 0.413 163 G N -2.171 106.646 108.800 0.027 0.000 2.418 163 G HA2 -0.348 nan 3.960 nan 0.000 0.217 163 G HA3 -0.348 nan 3.960 nan 0.000 0.217 163 G C 0.851 175.764 174.900 0.022 0.000 1.158 163 G CA 1.761 46.875 45.100 0.023 0.000 0.771 163 G HN -0.140 8.079 8.290 0.028 0.088 0.545 164 Q N -0.750 119.066 119.800 0.026 0.000 2.119 164 Q HA -0.111 nan 4.340 nan 0.000 0.201 164 Q C 1.964 177.977 176.000 0.023 0.000 0.972 164 Q CA 2.379 58.197 55.803 0.025 0.000 0.847 164 Q CB 0.365 29.122 28.738 0.031 0.000 0.903 164 Q HN -0.417 7.782 8.270 0.030 0.089 0.433 165 V N -7.578 112.351 119.914 0.025 0.000 3.578 165 V HA 0.398 nan 4.120 nan 0.000 0.290 165 V C 1.146 177.249 176.094 0.014 0.000 1.376 165 V CA -0.719 61.593 62.300 0.019 0.000 1.083 165 V CB -0.340 31.497 31.823 0.024 0.000 0.911 165 V HN -0.132 8.076 8.190 0.030 0.000 0.433 166 R N 1.949 122.458 120.500 0.016 0.000 2.154 166 R HA -0.371 nan 4.340 nan 0.000 0.248 166 R C 1.410 177.711 176.300 0.002 0.000 1.155 166 R CA 3.053 59.160 56.100 0.012 0.000 0.979 166 R CB -0.716 29.592 30.300 0.014 0.000 0.869 166 R HN -0.059 8.064 8.270 0.019 0.159 0.452 167 D N -1.867 118.532 120.400 -0.001 0.000 2.269 167 D HA -0.103 nan 4.640 nan 0.000 0.208 167 D C 1.367 177.659 176.300 -0.014 0.000 0.963 167 D CA 2.299 56.293 54.000 -0.009 0.000 0.864 167 D CB -0.821 39.975 40.800 -0.006 0.000 0.936 167 D HN 0.259 8.603 8.370 0.003 0.027 0.505 168 Q N -1.959 117.835 119.800 -0.011 0.000 2.482 168 Q HA -0.121 nan 4.340 nan 0.000 0.209 168 Q C -0.753 175.236 176.000 -0.019 0.000 0.961 168 Q CA 0.514 56.307 55.803 -0.016 0.000 0.945 168 Q CB 0.380 29.108 28.738 -0.016 0.000 1.012 168 Q HN -0.297 7.818 8.270 -0.005 0.152 0.515 169 A N -1.616 121.193 122.820 -0.018 0.000 2.386 169 A HA 0.333 nan 4.320 nan 0.000 0.311 169 A C -0.738 176.812 177.584 -0.056 0.000 1.068 169 A CA -1.209 50.818 52.037 -0.017 0.000 0.743 169 A CB 1.878 20.885 19.000 0.012 0.000 1.258 169 A HN -0.788 7.286 8.150 -0.016 0.066 0.429 170 E N 1.131 121.272 120.200 -0.100 0.000 2.077 170 E HA -0.343 nan 4.350 nan 0.000 0.193 170 E C 0.057 176.382 176.600 -0.459 0.000 0.989 170 E CA 2.179 58.401 56.400 -0.297 0.000 0.800 170 E CB 0.380 29.846 29.700 -0.391 0.000 0.746 170 E HN 0.616 8.947 8.360 -0.048 0.000 0.452 171 H N -4.384 114.692 119.070 0.009 0.000 2.731 171 H HA 0.210 nan 4.556 nan 0.000 0.368 171 H C 0.108 175.445 175.328 0.016 0.000 1.168 171 H CA -1.381 54.675 56.048 0.013 0.000 1.181 171 H CB 1.838 31.609 29.762 0.015 0.000 1.743 171 H HN -0.417 7.877 8.280 0.024 0.000 0.547 172 L N 2.152 123.463 121.223 0.148 0.000 2.046 172 L HA -0.331 nan 4.340 nan 0.000 0.208 172 L C 1.000 177.921 176.870 0.085 0.000 1.077 172 L CA 3.053 57.946 54.840 0.088 0.000 0.747 172 L CB 0.023 42.124 42.059 0.070 0.000 0.896 172 L HN 0.479 8.811 8.230 0.169 0.000 0.432 173 K N -5.125 115.332 120.400 0.094 0.000 2.160 173 K HA -0.346 nan 4.320 nan 0.000 0.206 173 K C 2.044 178.690 176.600 0.077 0.000 1.047 173 K CA 3.138 59.468 56.287 0.072 0.000 0.930 173 K CB -1.194 31.336 32.500 0.049 0.000 0.720 173 K HN 0.286 8.604 8.250 0.112 0.000 0.450 174 T N 1.856 116.467 114.554 0.094 0.000 2.770 174 T HA -0.149 nan 4.350 nan 0.000 0.263 174 T C 1.683 176.418 174.700 0.059 0.000 1.039 174 T CA 3.844 65.991 62.100 0.078 0.000 1.142 174 T CB -0.507 68.416 68.868 0.091 0.000 0.868 174 T HN -0.696 7.505 8.240 0.129 0.117 0.435 175 A N 1.101 123.955 122.820 0.057 0.000 1.940 175 A HA -0.264 nan 4.320 nan 0.000 0.219 175 A C 1.736 179.351 177.584 0.053 0.000 1.176 175 A CA 3.173 55.237 52.037 0.045 0.000 0.631 175 A CB -0.950 18.073 19.000 0.039 0.000 0.814 175 A HN -0.387 7.738 8.150 0.068 0.065 0.446 176 V N -1.252 118.696 119.914 0.058 0.000 2.343 176 V HA -0.473 nan 4.120 nan 0.000 0.247 176 V C 2.332 178.473 176.094 0.078 0.000 1.051 176 V CA 4.836 67.171 62.300 0.060 0.000 1.036 176 V CB -1.014 30.842 31.823 0.055 0.000 0.654 176 V HN 0.537 8.752 8.190 0.059 0.011 0.451 177 Q N -2.147 117.704 119.800 0.085 0.000 2.230 177 Q HA -0.215 nan 4.340 nan 0.000 0.202 177 Q C 2.710 178.786 176.000 0.127 0.000 0.963 177 Q CA 2.431 58.299 55.803 0.109 0.000 0.866 177 Q CB -0.773 28.024 28.738 0.098 0.000 0.931 177 Q HN -0.606 7.621 8.270 0.076 0.089 0.452 178 M N 0.110 119.759 119.600 0.081 0.000 2.099 178 M HA -0.385 nan 4.480 nan 0.000 0.262 178 M C 1.827 178.212 176.300 0.141 0.000 1.067 178 M CA 3.961 59.298 55.300 0.062 0.000 1.124 178 M CB -0.183 32.422 32.600 0.009 0.000 1.353 178 M HN 0.118 8.335 8.290 0.064 0.111 0.410 179 A N -0.037 122.852 122.820 0.114 0.000 1.883 179 A HA -0.266 nan 4.320 nan 0.000 0.217 179 A C 2.013 179.692 177.584 0.159 0.000 1.186 179 A CA 3.488 55.598 52.037 0.120 0.000 0.624 179 A CB -0.988 18.058 19.000 0.076 0.000 0.822 179 A HN 0.295 8.498 8.150 0.087 0.000 0.444 180 V N -0.228 119.773 119.914 0.146 0.000 2.295 180 V HA -0.441 nan 4.120 nan 0.000 0.246 180 V C 1.416 177.629 176.094 0.198 0.000 1.049 180 V CA 4.408 66.789 62.300 0.135 0.000 1.024 180 V CB -1.009 30.875 31.823 0.103 0.000 0.648 180 V HN -0.137 8.130 8.190 0.128 0.000 0.447 181 F N 0.725 120.722 119.950 0.079 0.000 2.069 181 F HA -0.471 nan 4.527 nan 0.000 0.298 181 F C 1.587 177.433 175.800 0.078 0.000 1.113 181 F CA 3.804 61.853 58.000 0.082 0.000 1.214 181 F CB 0.255 39.297 39.000 0.070 0.000 0.978 181 F HN -0.558 7.954 8.300 0.354 0.000 0.474 182 I N -1.663 119.157 120.570 0.416 0.000 2.179 182 I HA -0.698 nan 4.170 nan 0.000 0.242 182 I C 1.673 177.867 176.117 0.128 0.000 1.088 182 I CA 4.509 65.971 61.300 0.270 0.000 1.357 182 I CB -0.291 37.839 38.000 0.217 0.000 1.051 182 I HN 0.106 8.569 8.210 0.422 0.000 0.409 183 H N 0.442 119.548 119.070 0.059 0.000 2.321 183 H HA -0.382 nan 4.556 nan 0.000 0.300 183 H C 2.342 177.662 175.328 -0.013 0.000 1.087 183 H CA 4.372 60.429 56.048 0.015 0.000 1.319 183 H CB 0.197 29.958 29.762 -0.002 0.000 1.379 183 H HN 0.123 8.556 8.280 0.255 0.000 0.501 184 N N -1.767 116.925 118.700 -0.014 0.000 2.309 184 N HA -0.216 nan 4.740 nan 0.000 0.182 184 N C 2.173 177.621 175.510 -0.104 0.000 1.018 184 N CA 2.564 55.583 53.050 -0.052 0.000 0.876 184 N CB -0.218 38.288 38.487 0.031 0.000 0.972 184 N HN 0.070 8.512 8.380 0.104 0.000 0.434 185 K N -1.682 118.626 120.400 -0.152 0.000 2.314 185 K HA 0.021 nan 4.320 nan 0.000 0.198 185 K C 0.450 176.995 176.600 -0.091 0.000 1.045 185 K CA -0.644 55.549 56.287 -0.157 0.000 0.988 185 K CB 0.345 32.691 32.500 -0.258 0.000 0.783 185 K HN -0.545 7.593 8.250 -0.138 0.029 0.484 186 K N 1.826 122.169 120.400 -0.095 0.000 2.489 186 K HA -0.233 nan 4.320 nan 0.000 0.278 186 K C -0.660 175.896 176.600 -0.073 0.000 1.000 186 K CA 0.890 57.133 56.287 -0.075 0.000 1.012 186 K CB 0.757 33.201 32.500 -0.093 0.000 0.903 186 K HN -0.492 7.587 8.250 -0.117 0.101 0.485 187 R N 2.078 122.553 120.500 -0.042 0.000 2.637 187 R HA 0.309 nan 4.340 nan 0.000 0.291 187 R C -0.095 176.191 176.300 -0.022 0.000 0.963 187 R CA -1.683 54.399 56.100 -0.031 0.000 0.901 187 R CB 2.173 32.456 30.300 -0.029 0.000 1.160 187 R HN 0.156 8.408 8.270 -0.029 0.000 0.457 188 K N 3.931 124.322 120.400 -0.014 0.000 2.472 188 K HA -0.164 nan 4.320 nan 0.000 0.280 188 K C 1.019 177.615 176.600 -0.006 0.000 1.028 188 K CA 1.352 57.635 56.287 -0.008 0.000 1.045 188 K CB -0.559 31.941 32.500 0.000 0.000 0.902 188 K HN 0.936 9.181 8.250 -0.010 0.000 0.478 189 G N 2.406 111.205 108.800 -0.003 0.000 2.196 189 G HA2 -0.389 nan 3.960 nan 0.000 0.268 189 G HA3 -0.389 nan 3.960 nan 0.000 0.268 189 G C 0.192 175.090 174.900 -0.003 0.000 0.975 189 G CA 0.237 45.336 45.100 -0.002 0.000 0.648 189 G HN 0.624 8.913 8.290 -0.002 0.000 0.538 190 G N -0.200 108.596 108.800 -0.006 0.000 2.155 190 G HA2 -0.460 nan 3.960 nan 0.000 0.257 190 G HA3 -0.460 nan 3.960 nan 0.000 0.257 190 G C -0.568 174.325 174.900 -0.010 0.000 0.983 190 G CA 0.378 45.475 45.100 -0.005 0.000 0.676 190 G HN -0.043 8.034 8.290 -0.008 0.208 0.528 191 I N -0.263 120.298 120.570 -0.015 0.000 2.534 191 I HA 0.092 nan 4.170 nan 0.000 0.288 191 I C 0.772 176.869 176.117 -0.033 0.000 1.077 191 I CA -0.530 60.757 61.300 -0.022 0.000 1.051 191 I CB 1.455 39.445 38.000 -0.016 0.000 1.234 191 I HN -0.815 7.343 8.210 -0.014 0.044 0.425 192 G N 6.932 115.703 108.800 -0.049 0.000 2.606 192 G HA2 -0.402 nan 3.960 nan 0.000 0.285 192 G HA3 -0.402 nan 3.960 nan 0.000 0.285 192 G C -0.033 174.814 174.900 -0.087 0.000 1.311 192 G CA -0.782 44.272 45.100 -0.077 0.000 0.922 192 G HN 0.391 8.654 8.290 -0.046 0.000 0.559 193 G N -3.175 105.554 108.800 -0.117 0.000 2.693 193 G HA2 -0.276 nan 3.960 nan 0.000 0.226 193 G HA3 -0.276 nan 3.960 nan 0.000 0.226 193 G C -1.872 172.920 174.900 -0.180 0.000 1.354 193 G CA -0.173 44.877 45.100 -0.083 0.000 0.873 193 G HN -0.090 8.119 8.290 -0.136 0.000 0.562 194 Y N -0.220 120.064 120.300 -0.027 0.000 2.468 194 Y HA 0.238 nan 4.550 nan 0.000 0.342 194 Y C -1.088 174.786 175.900 -0.043 0.000 1.021 194 Y CA -1.154 56.927 58.100 -0.031 0.000 1.079 194 Y CB 3.187 41.629 38.460 -0.030 0.000 1.226 194 Y HN -0.092 8.308 8.280 0.200 0.000 0.460 195 S N 0.291 116.068 115.700 0.128 0.000 2.713 195 S HA 0.420 nan 4.470 nan 0.000 0.283 195 S C 0.390 175.015 174.600 0.041 0.000 1.161 195 S CA -1.937 56.281 58.200 0.031 0.000 0.999 195 S CB 2.810 66.005 63.200 -0.007 0.000 1.039 195 S HN -0.095 8.532 8.310 0.155 -0.223 0.548 196 A N 1.332 124.142 122.820 -0.015 0.000 1.908 196 A HA -0.268 nan 4.320 nan 0.000 0.218 196 A C 1.936 179.577 177.584 0.095 0.000 1.181 196 A CA 3.311 55.366 52.037 0.030 0.000 0.627 196 A CB -0.530 18.480 19.000 0.017 0.000 0.818 196 A HN 0.989 9.088 8.150 -0.085 0.000 0.445 197 G N -3.009 105.868 108.800 0.129 0.000 2.442 197 G HA2 -0.361 nan 3.960 nan 0.000 0.219 197 G HA3 -0.361 nan 3.960 nan 0.000 0.219 197 G C 1.466 176.390 174.900 0.039 0.000 1.141 197 G CA 1.950 47.136 45.100 0.145 0.000 0.763 197 G HN 0.018 8.349 8.290 0.076 0.005 0.554 198 E N 1.205 121.445 120.200 0.067 0.000 2.112 198 E HA -0.238 nan 4.350 nan 0.000 0.190 198 E C 2.557 179.180 176.600 0.038 0.000 0.979 198 E CA 2.589 59.054 56.400 0.109 0.000 0.814 198 E CB -0.161 29.685 29.700 0.244 0.000 0.762 198 E HN -0.667 7.630 8.360 0.076 0.109 0.460 199 R N -0.289 120.198 120.500 -0.021 0.000 2.081 199 R HA -0.281 nan 4.340 nan 0.000 0.235 199 R C 2.360 178.557 176.300 -0.171 0.000 1.131 199 R CA 3.465 59.476 56.100 -0.148 0.000 0.960 199 R CB -0.020 30.209 30.300 -0.119 0.000 0.856 199 R HN -0.065 8.139 8.270 0.026 0.081 0.436 200 I N -0.416 120.016 120.570 -0.231 0.000 2.179 200 I HA -0.382 nan 4.170 nan 0.000 0.242 200 I C 1.327 177.255 176.117 -0.316 0.000 1.088 200 I CA 3.725 64.750 61.300 -0.459 0.000 1.357 200 I CB 0.295 37.713 38.000 -0.970 0.000 1.051 200 I HN -0.099 8.000 8.210 -0.187 0.000 0.409 201 V N -3.605 116.213 119.914 -0.160 0.000 2.515 201 V HA -0.448 nan 4.120 nan 0.000 0.250 201 V C 1.579 177.658 176.094 -0.024 0.000 1.058 201 V CA 3.403 65.701 62.300 -0.004 0.000 1.064 201 V CB -1.345 30.517 31.823 0.066 0.000 0.675 201 V HN -0.611 7.483 8.190 -0.160 0.000 0.461 202 D N 1.154 121.518 120.400 -0.061 0.000 2.084 202 D HA -0.235 nan 4.640 nan 0.000 0.196 202 D C 1.732 177.984 176.300 -0.079 0.000 0.985 202 D CA 2.752 56.709 54.000 -0.070 0.000 0.826 202 D CB -0.002 40.708 40.800 -0.150 0.000 0.978 202 D HN -0.448 7.860 8.370 -0.079 0.014 0.456 203 I N -0.074 120.433 120.570 -0.104 0.000 2.163 203 I HA -0.559 nan 4.170 nan 0.000 0.243 203 I C 2.311 178.404 176.117 -0.040 0.000 1.085 203 I CA 4.136 65.392 61.300 -0.074 0.000 1.347 203 I CB 0.117 38.085 38.000 -0.054 0.000 1.044 203 I HN 0.033 8.162 8.210 -0.134 0.000 0.408 204 I N -1.653 118.891 120.570 -0.043 0.000 2.315 204 I HA -0.531 nan 4.170 nan 0.000 0.248 204 I C 1.587 177.711 176.117 0.013 0.000 1.117 204 I CA 3.552 64.855 61.300 0.005 0.000 1.404 204 I CB -0.359 37.668 38.000 0.045 0.000 1.071 204 I HN -0.034 8.125 8.210 -0.084 0.000 0.419 205 A N -1.220 121.603 122.820 0.004 0.000 1.877 205 A HA -0.256 nan 4.320 nan 0.000 0.216 205 A C 2.569 180.152 177.584 -0.002 0.000 1.186 205 A CA 3.234 55.274 52.037 0.005 0.000 0.620 205 A CB -0.671 18.332 19.000 0.006 0.000 0.822 205 A HN 0.075 8.111 8.150 -0.004 0.111 0.443 206 T N -4.177 110.369 114.554 -0.012 0.000 2.962 206 T HA -0.272 nan 4.350 nan 0.000 0.270 206 T C 2.301 176.995 174.700 -0.010 0.000 1.088 206 T CA 3.174 65.265 62.100 -0.014 0.000 1.127 206 T CB -0.513 68.339 68.868 -0.027 0.000 0.883 206 T HN 0.208 8.435 8.240 -0.021 0.000 0.493 207 D N 2.027 122.424 120.400 -0.005 0.000 2.347 207 D HA 0.003 nan 4.640 nan 0.000 0.213 207 D C 0.815 177.118 176.300 0.006 0.000 0.985 207 D CA 1.337 55.337 54.000 0.001 0.000 0.879 207 D CB 0.048 40.853 40.800 0.009 0.000 0.919 207 D HN -0.470 7.752 8.370 -0.005 0.145 0.526 208 I N -1.549 119.025 120.570 0.006 0.000 2.928 208 I HA -0.213 nan 4.170 nan 0.000 0.266 208 I C 0.309 176.427 176.117 0.002 0.000 1.234 208 I CA 0.974 62.278 61.300 0.006 0.000 1.483 208 I CB 0.113 38.116 38.000 0.006 0.000 1.097 208 I HN -0.683 7.367 8.210 0.005 0.163 0.455 209 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 209 Q HA 0.000 nan 4.340 nan 0.000 0.214 209 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 209 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 209 Q HN 0.000 8.220 8.270 -0.001 0.050 0.481