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 1vlt_1_A DATA FIRST_RESID 39 DATA SEQUENCE GFVISNELRQ QQSELTSTWD LMLQTRINLS RSAARMMMDA SNQQSSAKTD DATA SEQUENCE LLQNAKTTLA QAAAHYANFK NMTPLPAMAE ASANVDEKYQ RYQAALAELI DATA SEQUENCE QFLDNGNMDA YFAQPTQGMQ NALGEALGNY ARVSENLYRQ TF 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 39 G HA2 0.000 nan 3.960 nan 0.000 0.244 39 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 39 G C 0.000 174.868 174.900 -0.054 0.000 0.946 39 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 40 F N 2.426 122.319 119.950 -0.096 0.000 2.601 40 F HA 0.564 5.091 4.527 -0.000 0.000 0.309 40 F C 0.886 176.658 175.800 -0.047 0.000 1.089 40 F CA -0.882 57.038 58.000 -0.132 0.000 0.940 40 F CB 2.235 41.061 39.000 -0.291 0.000 1.273 40 F HN 0.291 nan 8.300 nan 0.000 0.450 41 V N 4.067 124.313 119.914 0.552 0.000 2.295 41 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 41 V C 1.937 178.221 176.094 0.316 0.000 1.049 41 V CA 2.194 64.704 62.300 0.350 0.000 1.024 41 V CB -0.565 31.424 31.823 0.277 0.000 0.648 41 V HN 0.719 nan 8.190 nan 0.000 0.447 42 I N 0.972 121.724 120.570 0.305 0.000 2.099 42 I HA -0.248 3.922 4.170 -0.000 0.000 0.239 42 I C 2.804 178.992 176.117 0.119 0.000 1.066 42 I CA 2.232 63.569 61.300 0.061 0.000 1.324 42 I CB -0.882 37.028 38.000 -0.150 0.000 1.037 42 I HN 0.467 nan 8.210 nan 0.000 0.401 43 S N 0.219 116.005 115.700 0.143 0.000 2.368 43 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 43 S C 1.862 176.542 174.600 0.133 0.000 1.030 43 S CA 1.761 60.061 58.200 0.165 0.000 0.999 43 S CB -1.240 62.075 63.200 0.191 0.000 0.844 43 S HN 0.524 nan 8.310 nan 0.000 0.459 44 N N 1.247 120.031 118.700 0.140 0.000 2.120 44 N HA -0.054 4.686 4.740 -0.000 0.000 0.188 44 N C 1.920 177.489 175.510 0.099 0.000 1.024 44 N CA 1.355 54.471 53.050 0.110 0.000 0.852 44 N CB -0.133 38.417 38.487 0.105 0.000 1.003 44 N HN 0.384 nan 8.380 nan 0.000 0.424 45 E N 0.195 120.458 120.200 0.105 0.000 2.274 45 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 45 E C 1.551 178.211 176.600 0.100 0.000 0.996 45 E CA 0.396 56.849 56.400 0.089 0.000 0.840 45 E CB 0.096 29.844 29.700 0.080 0.000 0.772 45 E HN 0.257 nan 8.360 nan 0.000 0.491 46 L N 0.810 122.096 121.223 0.105 0.000 2.109 46 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 46 L C 2.255 179.198 176.870 0.123 0.000 1.086 46 L CA 1.274 56.181 54.840 0.112 0.000 0.760 46 L CB -0.426 41.679 42.059 0.077 0.000 0.910 46 L HN -0.048 nan 8.230 nan 0.000 0.437 47 R N -0.747 119.814 120.500 0.101 0.000 2.075 47 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 47 R C 2.098 178.453 176.300 0.091 0.000 1.126 47 R CA 1.092 57.246 56.100 0.089 0.000 0.963 47 R CB -0.832 29.514 30.300 0.077 0.000 0.858 47 R HN 0.485 nan 8.270 nan 0.000 0.435 48 Q N 1.027 120.882 119.800 0.092 0.000 2.096 48 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 48 Q C 2.012 178.077 176.000 0.109 0.000 0.982 48 Q CA 1.716 57.572 55.803 0.088 0.000 0.850 48 Q CB 0.065 28.849 28.738 0.076 0.000 0.901 48 Q HN 0.421 nan 8.270 nan 0.000 0.422 49 Q N -0.502 119.384 119.800 0.143 0.000 2.167 49 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 49 Q C 2.022 178.098 176.000 0.127 0.000 0.970 49 Q CA 1.341 57.268 55.803 0.207 0.000 0.855 49 Q CB 0.015 28.939 28.738 0.311 0.000 0.911 49 Q HN 0.320 nan 8.270 nan 0.000 0.438 50 Q N 0.515 120.387 119.800 0.119 0.000 2.084 50 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 50 Q C 1.977 177.998 176.000 0.036 0.000 0.978 50 Q CA 2.167 58.014 55.803 0.072 0.000 0.844 50 Q CB -0.087 28.701 28.738 0.083 0.000 0.898 50 Q HN 0.378 nan 8.270 nan 0.000 0.426 51 S N -0.060 115.673 115.700 0.055 0.000 2.383 51 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 51 S C 1.634 176.265 174.600 0.051 0.000 1.026 51 S CA 0.940 59.170 58.200 0.051 0.000 0.981 51 S CB -0.347 62.893 63.200 0.065 0.000 0.818 51 S HN 0.307 nan 8.310 nan 0.000 0.472 52 E N 1.400 121.644 120.200 0.073 0.000 2.077 52 E HA 0.010 4.360 4.350 -0.000 0.000 0.193 52 E C 2.041 178.635 176.600 -0.009 0.000 0.989 52 E CA 0.606 57.066 56.400 0.100 0.000 0.800 52 E CB -0.499 29.276 29.700 0.124 0.000 0.746 52 E HN 0.339 nan 8.360 nan 0.000 0.452 53 L N 0.977 122.128 121.223 -0.120 0.000 2.056 53 L HA -0.100 4.239 4.340 -0.000 0.000 0.207 53 L C 2.351 179.203 176.870 -0.030 0.000 1.078 53 L CA 1.613 56.340 54.840 -0.189 0.000 0.749 53 L CB -1.574 40.277 42.059 -0.347 0.000 0.901 53 L HN 0.110 nan 8.230 nan 0.000 0.433 54 T N -0.704 113.845 114.554 -0.009 0.000 2.635 54 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 54 T C 2.106 176.842 174.700 0.059 0.000 1.040 54 T CA 1.844 63.977 62.100 0.055 0.000 1.156 54 T CB -0.265 68.623 68.868 0.034 0.000 0.863 54 T HN 0.288 nan 8.240 nan 0.000 0.430 55 S N 1.055 116.725 115.700 -0.050 0.000 2.370 55 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 55 S C 2.399 176.906 174.600 -0.156 0.000 1.033 55 S CA 1.594 59.669 58.200 -0.207 0.000 1.011 55 S CB -0.776 62.085 63.200 -0.566 0.000 0.852 55 S HN 0.571 nan 8.310 nan 0.000 0.457 56 T N 1.514 116.042 114.554 -0.044 0.000 2.622 56 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 56 T C 1.354 176.147 174.700 0.155 0.000 1.047 56 T CA 1.244 63.393 62.100 0.081 0.000 1.159 56 T CB -0.513 68.433 68.868 0.129 0.000 0.863 56 T HN 0.612 nan 8.240 nan 0.000 0.422 57 W N 2.223 123.525 121.300 0.003 0.000 2.318 57 W HA -0.236 4.424 4.660 0.000 0.000 0.313 57 W C 1.598 178.134 176.519 0.028 0.000 1.221 57 W CA 1.710 59.075 57.345 0.034 0.000 1.266 57 W CB -0.292 29.167 29.460 -0.001 0.000 1.150 57 W HN 0.275 nan 8.180 nan 0.000 0.496 58 D N 0.578 120.989 120.400 0.018 0.000 2.097 58 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 58 D C 2.298 178.522 176.300 -0.127 0.000 0.989 58 D CA 1.775 55.719 54.000 -0.093 0.000 0.827 58 D CB -0.846 39.942 40.800 -0.020 0.000 0.966 58 D HN 0.208 nan 8.370 nan 0.000 0.456 59 L N -0.198 120.975 121.223 -0.084 0.000 2.131 59 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 59 L C 2.441 179.256 176.870 -0.092 0.000 1.092 59 L CA 0.731 55.529 54.840 -0.070 0.000 0.759 59 L CB -0.262 41.776 42.059 -0.035 0.000 0.903 59 L HN 0.050 nan 8.230 nan 0.000 0.435 60 M N -1.324 118.209 119.600 -0.111 0.000 2.254 60 M HA -0.150 4.330 4.480 -0.000 0.000 0.265 60 M C 2.034 178.214 176.300 -0.199 0.000 1.066 60 M CA 1.237 56.441 55.300 -0.160 0.000 1.123 60 M CB -0.078 32.471 32.600 -0.085 0.000 1.388 60 M HN 0.155 nan 8.290 nan 0.000 0.425 61 L N 0.046 121.099 121.223 -0.284 0.000 2.072 61 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 61 L C 2.514 179.290 176.870 -0.158 0.000 1.079 61 L CA 1.758 56.428 54.840 -0.284 0.000 0.752 61 L CB -0.847 40.959 42.059 -0.422 0.000 0.906 61 L HN 0.253 nan 8.230 nan 0.000 0.436 62 Q N -0.995 118.725 119.800 -0.133 0.000 2.119 62 Q HA -0.149 4.191 4.340 -0.000 0.000 0.201 62 Q C 2.090 178.047 176.000 -0.073 0.000 0.972 62 Q CA 2.197 57.950 55.803 -0.083 0.000 0.847 62 Q CB -0.308 28.390 28.738 -0.066 0.000 0.903 62 Q HN 0.440 nan 8.270 nan 0.000 0.433 63 T N -0.054 114.444 114.554 -0.093 0.000 2.708 63 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 63 T C 1.694 176.349 174.700 -0.075 0.000 1.037 63 T CA 1.495 63.541 62.100 -0.090 0.000 1.146 63 T CB -0.279 68.511 68.868 -0.131 0.000 0.865 63 T HN 0.330 nan 8.240 nan 0.000 0.435 64 R N 0.608 121.057 120.500 -0.085 0.000 2.091 64 R HA -0.023 4.317 4.340 -0.000 0.000 0.238 64 R C 2.297 178.595 176.300 -0.004 0.000 1.136 64 R CA 1.377 57.454 56.100 -0.038 0.000 0.959 64 R CB -0.536 29.748 30.300 -0.026 0.000 0.856 64 R HN 0.396 nan 8.270 nan 0.000 0.437 65 I N 0.923 121.480 120.570 -0.022 0.000 2.179 65 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 65 I C 1.788 177.905 176.117 0.001 0.000 1.088 65 I CA 1.204 62.500 61.300 -0.005 0.000 1.357 65 I CB -0.390 37.599 38.000 -0.019 0.000 1.051 65 I HN 0.266 nan 8.210 nan 0.000 0.409 66 N N 0.816 119.507 118.700 -0.015 0.000 2.069 66 N HA -0.150 4.590 4.740 -0.000 0.000 0.191 66 N C 1.960 177.460 175.510 -0.016 0.000 1.031 66 N CA 1.342 54.381 53.050 -0.018 0.000 0.852 66 N CB -0.455 38.015 38.487 -0.030 0.000 1.018 66 N HN 0.311 nan 8.380 nan 0.000 0.423 67 L N 0.130 121.349 121.223 -0.006 0.000 2.017 67 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 67 L C 2.517 179.400 176.870 0.022 0.000 1.073 67 L CA 1.035 55.875 54.840 -0.000 0.000 0.745 67 L CB -0.535 41.566 42.059 0.070 0.000 0.894 67 L HN 0.173 nan 8.230 nan 0.000 0.432 68 S N -0.150 115.615 115.700 0.107 0.000 2.368 68 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 68 S C 2.066 176.712 174.600 0.077 0.000 1.030 68 S CA 1.243 59.539 58.200 0.159 0.000 0.999 68 S CB -0.092 63.196 63.200 0.146 0.000 0.844 68 S HN 0.335 nan 8.310 nan 0.000 0.459 69 R N 0.387 120.909 120.500 0.037 0.000 2.152 69 R HA 0.002 4.342 4.340 -0.000 0.000 0.232 69 R C 2.699 178.996 176.300 -0.005 0.000 1.117 69 R CA 1.307 57.419 56.100 0.019 0.000 0.981 69 R CB -0.496 29.809 30.300 0.009 0.000 0.870 69 R HN 0.384 nan 8.270 nan 0.000 0.451 70 S N 0.595 116.272 115.700 -0.038 0.000 2.357 70 S HA -0.047 4.423 4.470 -0.000 0.000 0.221 70 S C 2.087 176.627 174.600 -0.100 0.000 1.031 70 S CA 0.958 59.115 58.200 -0.072 0.000 0.982 70 S CB -0.061 63.078 63.200 -0.101 0.000 0.853 70 S HN 0.421 nan 8.310 nan 0.000 0.458 71 A N 1.267 123.987 122.820 -0.167 0.000 1.972 71 A HA 0.179 4.499 4.320 -0.000 0.000 0.219 71 A C 2.370 179.965 177.584 0.017 0.000 1.169 71 A CA 1.826 53.740 52.037 -0.205 0.000 0.635 71 A CB -1.182 17.524 19.000 -0.490 0.000 0.810 71 A HN 0.711 nan 8.150 nan 0.000 0.446 72 A N -0.444 122.412 122.820 0.060 0.000 1.873 72 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 72 A C 2.217 179.826 177.584 0.041 0.000 1.186 72 A CA 1.578 53.666 52.037 0.085 0.000 0.616 72 A CB -0.394 18.651 19.000 0.074 0.000 0.823 72 A HN 0.477 nan 8.150 nan 0.000 0.442 73 R N -1.548 118.960 120.500 0.013 0.000 2.235 73 R HA 0.104 4.444 4.340 -0.000 0.000 0.213 73 R C 2.044 178.341 176.300 -0.005 0.000 1.059 73 R CA 1.114 57.215 56.100 0.001 0.000 0.997 73 R CB -0.218 30.076 30.300 -0.009 0.000 0.884 73 R HN 0.650 nan 8.270 nan 0.000 0.462 74 M N -0.608 118.984 119.600 -0.014 0.000 2.447 74 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 74 M C 1.256 177.562 176.300 0.009 0.000 1.095 74 M CA 0.975 56.262 55.300 -0.022 0.000 1.125 74 M CB 0.360 32.920 32.600 -0.067 0.000 1.389 74 M HN 0.095 nan 8.290 nan 0.000 0.459 75 M N 0.010 119.632 119.600 0.037 0.000 2.254 75 M HA -0.084 4.396 4.480 -0.000 0.000 0.265 75 M C 2.025 178.341 176.300 0.026 0.000 1.066 75 M CA 1.216 56.546 55.300 0.050 0.000 1.123 75 M CB -0.716 31.927 32.600 0.072 0.000 1.388 75 M HN 0.503 nan 8.290 nan 0.000 0.425 76 M N -1.077 118.534 119.600 0.017 0.000 2.653 76 M HA 0.144 4.624 4.480 -0.000 0.000 0.259 76 M C -0.592 175.711 176.300 0.004 0.000 1.244 76 M CA 1.249 56.554 55.300 0.010 0.000 1.163 76 M CB -0.275 32.330 32.600 0.008 0.000 1.309 76 M HN 0.115 nan 8.290 nan 0.000 0.509 77 D N 2.441 122.842 120.400 0.002 0.000 2.708 77 D HA -0.140 4.500 4.640 -0.000 0.000 0.236 77 D C -0.160 176.139 176.300 -0.002 0.000 1.146 77 D CA 0.973 54.971 54.000 -0.003 0.000 0.662 77 D CB -1.499 39.299 40.800 -0.004 0.000 1.059 77 D HN 0.644 nan 8.370 nan 0.000 0.428 78 A N 0.827 123.647 122.820 -0.001 0.000 2.666 78 A HA 0.368 4.688 4.320 -0.000 0.000 0.301 78 A C 0.765 178.348 177.584 -0.002 0.000 1.470 78 A CA 0.306 52.343 52.037 -0.001 0.000 1.159 78 A CB 0.258 19.258 19.000 0.000 0.000 1.116 78 A HN 0.361 nan 8.150 nan 0.000 0.548 79 S N 1.690 117.389 115.700 -0.003 0.000 3.305 79 S HA -0.171 4.299 4.470 -0.000 0.000 0.392 79 S C -0.014 174.584 174.600 -0.005 0.000 0.833 79 S CA 0.992 59.190 58.200 -0.004 0.000 1.355 79 S CB -1.349 61.849 63.200 -0.003 0.000 1.105 79 S HN 0.946 nan 8.310 nan 0.000 0.614 80 N N 2.853 121.549 118.700 -0.006 0.000 2.447 80 N HA 0.332 5.072 4.740 -0.000 0.000 0.263 80 N C 0.419 175.925 175.510 -0.007 0.000 1.226 80 N CA 0.300 53.345 53.050 -0.008 0.000 0.906 80 N CB 0.396 38.877 38.487 -0.011 0.000 1.060 80 N HN 0.838 nan 8.380 nan 0.000 0.468 81 Q N 0.727 120.523 119.800 -0.007 0.000 2.653 81 Q HA 0.205 4.545 4.340 -0.000 0.000 0.373 81 Q C -0.052 175.945 176.000 -0.006 0.000 0.661 81 Q CA -0.803 54.996 55.803 -0.006 0.000 0.932 81 Q CB 0.310 29.045 28.738 -0.005 0.000 1.119 81 Q HN 0.144 nan 8.270 nan 0.000 0.489 82 Q N 1.021 120.818 119.800 -0.005 0.000 2.077 82 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 82 Q C 2.159 178.157 176.000 -0.004 0.000 0.989 82 Q CA 3.236 59.037 55.803 -0.004 0.000 0.853 82 Q CB -0.386 28.350 28.738 -0.003 0.000 0.907 82 Q HN 0.701 nan 8.270 nan 0.000 0.418 83 S N -0.914 114.784 115.700 -0.003 0.000 2.335 83 S HA -0.029 4.440 4.470 -0.000 0.000 0.217 83 S C 1.646 176.243 174.600 -0.004 0.000 1.032 83 S CA 0.826 59.025 58.200 -0.003 0.000 0.985 83 S CB -0.604 62.596 63.200 -0.002 0.000 0.896 83 S HN 0.183 nan 8.310 nan 0.000 0.445 84 S N 1.771 117.468 115.700 -0.005 0.000 3.811 84 S HA 0.547 5.017 4.470 -0.000 0.000 0.205 84 S C 0.432 175.026 174.600 -0.010 0.000 1.445 84 S CA -0.273 57.924 58.200 -0.006 0.000 1.097 84 S CB -1.095 62.101 63.200 -0.005 0.000 1.350 84 S HN 0.640 nan 8.310 nan 0.000 0.471 85 A N 2.862 125.676 122.820 -0.010 0.000 3.029 85 A HA 0.194 4.514 4.320 -0.000 0.000 0.251 85 A C 1.712 179.285 177.584 -0.019 0.000 1.749 85 A CA -0.249 51.780 52.037 -0.013 0.000 1.386 85 A CB -0.385 18.608 19.000 -0.012 0.000 1.043 85 A HN 0.774 nan 8.150 nan 0.000 0.638 86 K N 0.050 120.437 120.400 -0.022 0.000 1.991 86 K HA -0.161 4.159 4.320 -0.000 0.000 0.212 86 K C 1.598 178.175 176.600 -0.038 0.000 1.049 86 K CA 2.212 58.480 56.287 -0.032 0.000 0.932 86 K CB -0.333 32.148 32.500 -0.032 0.000 0.717 86 K HN 0.441 nan 8.250 nan 0.000 0.441 87 T N 1.351 115.885 114.554 -0.033 0.000 2.788 87 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 87 T C 1.052 175.734 174.700 -0.031 0.000 1.044 87 T CA 1.893 63.973 62.100 -0.034 0.000 1.139 87 T CB -0.401 68.451 68.868 -0.027 0.000 0.867 87 T HN 0.421 nan 8.240 nan 0.000 0.454 88 D N 0.953 121.338 120.400 -0.025 0.000 2.178 88 D HA 0.030 4.670 4.640 -0.000 0.000 0.202 88 D C 1.866 178.151 176.300 -0.024 0.000 0.974 88 D CA 0.573 54.560 54.000 -0.022 0.000 0.841 88 D CB -0.277 40.513 40.800 -0.016 0.000 0.953 88 D HN 0.294 nan 8.370 nan 0.000 0.478 89 L N -0.052 121.154 121.223 -0.028 0.000 2.179 89 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 89 L C 1.980 178.826 176.870 -0.040 0.000 1.096 89 L CA 0.192 55.014 54.840 -0.031 0.000 0.779 89 L CB -0.140 41.901 42.059 -0.029 0.000 0.922 89 L HN 0.113 nan 8.230 nan 0.000 0.443 90 L N -0.411 120.783 121.223 -0.049 0.000 2.056 90 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 90 L C 2.550 179.391 176.870 -0.047 0.000 1.078 90 L CA 1.801 56.607 54.840 -0.058 0.000 0.749 90 L CB -0.764 41.256 42.059 -0.065 0.000 0.901 90 L HN 0.237 nan 8.230 nan 0.000 0.433 91 Q N -0.224 119.553 119.800 -0.038 0.000 2.079 91 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 91 Q C 2.026 178.009 176.000 -0.028 0.000 0.974 91 Q CA 1.402 57.186 55.803 -0.031 0.000 0.840 91 Q CB -0.655 28.068 28.738 -0.025 0.000 0.898 91 Q HN 0.569 nan 8.270 nan 0.000 0.430 92 N N 1.034 119.718 118.700 -0.026 0.000 2.223 92 N HA -0.091 4.649 4.740 -0.000 0.000 0.185 92 N C 1.581 177.074 175.510 -0.029 0.000 1.016 92 N CA 1.273 54.309 53.050 -0.023 0.000 0.863 92 N CB -0.318 38.157 38.487 -0.020 0.000 0.983 92 N HN 0.264 nan 8.380 nan 0.000 0.429 93 A N 1.250 124.047 122.820 -0.037 0.000 1.930 93 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 93 A C 2.093 179.647 177.584 -0.051 0.000 1.175 93 A CA 1.226 53.234 52.037 -0.047 0.000 0.627 93 A CB -0.293 18.676 19.000 -0.053 0.000 0.815 93 A HN 0.216 nan 8.150 nan 0.000 0.443 94 K N -0.803 119.569 120.400 -0.046 0.000 2.057 94 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 94 K C 2.083 178.665 176.600 -0.031 0.000 1.049 94 K CA 1.775 58.036 56.287 -0.044 0.000 0.931 94 K CB -0.359 32.118 32.500 -0.038 0.000 0.714 94 K HN 0.479 nan 8.250 nan 0.000 0.440 95 T N 0.552 115.093 114.554 -0.022 0.000 2.737 95 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 95 T C 2.125 176.824 174.700 -0.002 0.000 1.038 95 T CA 1.934 64.028 62.100 -0.009 0.000 1.144 95 T CB -0.467 68.398 68.868 -0.005 0.000 0.866 95 T HN 0.484 nan 8.240 nan 0.000 0.434 96 T N 0.928 115.476 114.554 -0.011 0.000 2.915 96 T HA 0.015 4.365 4.350 -0.000 0.000 0.269 96 T C 1.915 176.610 174.700 -0.008 0.000 1.071 96 T CA 0.628 62.723 62.100 -0.007 0.000 1.132 96 T CB -0.490 68.363 68.868 -0.025 0.000 0.878 96 T HN 0.148 nan 8.240 nan 0.000 0.479 97 L N 1.404 122.610 121.223 -0.029 0.000 2.109 97 L HA 0.396 4.736 4.340 -0.000 0.000 0.207 97 L C 2.808 179.682 176.870 0.007 0.000 1.086 97 L CA 1.459 56.276 54.840 -0.039 0.000 0.760 97 L CB -1.091 40.917 42.059 -0.085 0.000 0.910 97 L HN 0.327 nan 8.230 nan 0.000 0.437 98 A N -1.005 121.822 122.820 0.011 0.000 1.933 98 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 98 A C 2.153 179.777 177.584 0.067 0.000 1.175 98 A CA 1.762 53.818 52.037 0.032 0.000 0.628 98 A CB -0.504 18.506 19.000 0.016 0.000 0.814 98 A HN 0.651 nan 8.150 nan 0.000 0.444 99 Q N -0.673 119.175 119.800 0.080 0.000 2.230 99 Q HA 0.036 4.376 4.340 -0.000 0.000 0.202 99 Q C 2.324 178.473 176.000 0.249 0.000 0.963 99 Q CA 0.957 56.846 55.803 0.144 0.000 0.866 99 Q CB -0.319 28.504 28.738 0.142 0.000 0.931 99 Q HN 0.679 nan 8.270 nan 0.000 0.452 100 A N 1.441 124.364 122.820 0.172 0.000 1.873 100 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 100 A C 2.358 180.093 177.584 0.251 0.000 1.186 100 A CA 1.433 53.586 52.037 0.193 0.000 0.616 100 A CB -0.799 18.278 19.000 0.128 0.000 0.823 100 A HN 0.372 nan 8.150 nan 0.000 0.442 101 A N 0.068 123.018 122.820 0.216 0.000 1.892 101 A HA 0.056 4.375 4.320 -0.000 0.000 0.218 101 A C 2.524 180.226 177.584 0.196 0.000 1.188 101 A CA 2.459 54.638 52.037 0.237 0.000 0.631 101 A CB -1.127 17.969 19.000 0.160 0.000 0.822 101 A HN 1.119 nan 8.150 nan 0.000 0.447 102 A N -1.274 121.628 122.820 0.136 0.000 1.902 102 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 102 A C 2.073 179.667 177.584 0.016 0.000 1.181 102 A CA 1.627 53.693 52.037 0.049 0.000 0.623 102 A CB -0.989 18.002 19.000 -0.016 0.000 0.818 102 A HN 0.709 nan 8.150 nan 0.000 0.443 103 H N -2.954 116.161 119.070 0.074 0.000 2.353 103 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 103 H C 2.020 177.383 175.328 0.057 0.000 1.090 103 H CA 2.045 58.128 56.048 0.059 0.000 1.327 103 H CB -0.306 29.489 29.762 0.056 0.000 1.383 103 H HN 0.663 nan 8.280 nan 0.000 0.508 104 Y N 1.462 121.783 120.300 0.035 0.000 2.224 104 Y HA -0.206 4.343 4.550 -0.000 0.000 0.289 104 Y C 2.665 178.584 175.900 0.033 0.000 1.146 104 Y CA 1.066 59.104 58.100 -0.103 0.000 1.182 104 Y CB -0.444 37.746 38.460 -0.449 0.000 0.983 104 Y HN 0.164 nan 8.280 nan 0.000 0.524 105 A N 0.551 123.415 122.820 0.072 0.000 1.873 105 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 105 A C 2.165 179.720 177.584 -0.048 0.000 1.193 105 A CA 2.220 54.264 52.037 0.012 0.000 0.629 105 A CB -1.040 17.978 19.000 0.030 0.000 0.826 105 A HN 0.552 nan 8.150 nan 0.000 0.447 106 N N -1.122 117.560 118.700 -0.029 0.000 2.094 106 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 106 N C 1.394 176.883 175.510 -0.035 0.000 1.023 106 N CA 1.692 54.723 53.050 -0.032 0.000 0.857 106 N CB -0.614 37.862 38.487 -0.017 0.000 1.013 106 N HN 0.595 nan 8.380 nan 0.000 0.426 107 F N 1.725 121.537 119.950 -0.230 0.000 2.113 107 F HA -0.069 4.458 4.527 -0.000 0.000 0.297 107 F C 1.800 177.397 175.800 -0.339 0.000 1.103 107 F CA 1.270 59.087 58.000 -0.306 0.000 1.248 107 F CB 0.031 38.761 39.000 -0.450 0.000 0.999 107 F HN -0.146 nan 8.300 nan 0.000 0.475 108 K N 0.353 120.464 120.400 -0.481 0.000 2.432 108 K HA -0.067 4.253 4.320 -0.000 0.000 0.196 108 K C 0.840 177.262 176.600 -0.297 0.000 1.038 108 K CA 0.605 56.594 56.287 -0.497 0.000 0.986 108 K CB -0.705 31.611 32.500 -0.307 0.000 0.782 108 K HN 0.294 nan 8.250 nan 0.000 0.485 109 N N 1.012 119.584 118.700 -0.212 0.000 2.362 109 N HA 0.053 4.793 4.740 -0.000 0.000 0.211 109 N C -0.322 175.109 175.510 -0.131 0.000 1.170 109 N CA -0.040 52.931 53.050 -0.132 0.000 0.828 109 N CB 0.024 38.461 38.487 -0.083 0.000 1.034 109 N HN 0.202 nan 8.380 nan 0.000 0.475 110 M N -3.833 115.654 119.600 -0.190 0.000 2.534 110 M HA 0.453 4.933 4.480 -0.000 0.000 0.280 110 M C -1.403 174.790 176.300 -0.179 0.000 1.217 110 M CA -0.783 54.429 55.300 -0.146 0.000 0.893 110 M CB 2.343 34.877 32.600 -0.109 0.000 1.730 110 M HN -0.201 nan 8.290 nan 0.000 0.483 111 T N 1.648 116.138 114.554 -0.107 0.000 4.242 111 T HA 0.457 4.807 4.350 -0.000 0.000 0.422 111 T C -2.710 171.972 174.700 -0.030 0.000 1.136 111 T CA -0.335 61.711 62.100 -0.090 0.000 1.071 111 T CB 1.123 69.919 68.868 -0.120 0.000 1.260 111 T HN 0.905 nan 8.240 nan 0.000 0.453 112 P HA 0.376 nan 4.420 nan 0.000 0.280 112 P C -0.227 177.120 177.300 0.078 0.000 1.204 112 P CA -0.168 62.959 63.100 0.045 0.000 0.908 112 P CB 0.495 32.235 31.700 0.067 0.000 1.326 113 L N 3.648 124.918 121.223 0.078 0.000 2.360 113 L HA 0.239 4.579 4.340 -0.000 0.000 0.276 113 L C -0.853 176.086 176.870 0.115 0.000 1.121 113 L CA -1.498 53.437 54.840 0.158 0.000 0.845 113 L CB -0.160 41.908 42.059 0.014 0.000 1.143 113 L HN -0.014 nan 8.230 nan 0.000 0.452 114 P HA -0.030 nan 4.420 nan 0.000 0.200 114 P C 1.241 178.606 177.300 0.109 0.000 1.186 114 P CA 0.998 64.168 63.100 0.117 0.000 0.896 114 P CB 0.377 32.137 31.700 0.100 0.000 0.729 115 A N -0.236 122.683 122.820 0.165 0.000 1.908 115 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 115 A C 2.565 180.179 177.584 0.050 0.000 1.181 115 A CA 2.099 54.206 52.037 0.118 0.000 0.627 115 A CB -1.564 17.521 19.000 0.141 0.000 0.818 115 A HN 0.141 nan 8.150 nan 0.000 0.445 116 M N -0.667 118.914 119.600 -0.031 0.000 2.226 116 M HA -0.316 4.164 4.480 -0.000 0.000 0.257 116 M C 2.577 178.805 176.300 -0.118 0.000 1.070 116 M CA 2.141 57.257 55.300 -0.307 0.000 1.087 116 M CB -0.758 31.361 32.600 -0.801 0.000 1.278 116 M HN 0.519 nan 8.290 nan 0.000 0.426 117 A N -0.002 122.781 122.820 -0.063 0.000 1.903 117 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 117 A C 1.758 179.358 177.584 0.027 0.000 1.191 117 A CA 2.365 54.406 52.037 0.006 0.000 0.638 117 A CB -1.025 17.964 19.000 -0.019 0.000 0.823 117 A HN 0.689 nan 8.150 nan 0.000 0.451 118 E N -0.344 119.866 120.200 0.017 0.000 2.033 118 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 118 E C 2.392 179.011 176.600 0.032 0.000 1.011 118 E CA 1.276 57.692 56.400 0.026 0.000 0.815 118 E CB -0.418 29.298 29.700 0.026 0.000 0.755 118 E HN 0.647 nan 8.360 nan 0.000 0.451 119 A N 1.256 124.088 122.820 0.020 0.000 1.851 119 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 119 A C 2.102 179.722 177.584 0.059 0.000 1.195 119 A CA 1.688 53.738 52.037 0.021 0.000 0.622 119 A CB -0.580 18.411 19.000 -0.015 0.000 0.831 119 A HN 0.168 nan 8.150 nan 0.000 0.444 120 S N 0.373 116.130 115.700 0.095 0.000 3.110 120 S HA 0.319 4.789 4.470 -0.000 0.000 0.253 120 S C 1.224 175.941 174.600 0.194 0.000 1.074 120 S CA 0.386 58.714 58.200 0.213 0.000 1.201 120 S CB -0.346 63.130 63.200 0.459 0.000 0.889 120 S HN 0.725 nan 8.310 nan 0.000 0.490 121 A N 1.396 124.294 122.820 0.130 0.000 2.218 121 A HA 0.072 4.392 4.320 -0.000 0.000 0.209 121 A C 1.959 179.622 177.584 0.131 0.000 1.168 121 A CA 0.204 52.316 52.037 0.125 0.000 0.804 121 A CB -0.350 18.701 19.000 0.086 0.000 0.834 121 A HN 0.627 nan 8.150 nan 0.000 0.482 122 N N 0.378 119.151 118.700 0.121 0.000 2.084 122 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 122 N C 1.622 177.205 175.510 0.122 0.000 1.030 122 N CA 1.739 54.851 53.050 0.102 0.000 0.849 122 N CB -0.035 38.502 38.487 0.084 0.000 1.012 122 N HN 0.201 nan 8.380 nan 0.000 0.423 123 V N 1.254 121.259 119.914 0.151 0.000 2.332 123 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 123 V C 1.984 178.211 176.094 0.221 0.000 1.055 123 V CA 2.109 64.494 62.300 0.142 0.000 1.038 123 V CB -0.680 31.194 31.823 0.086 0.000 0.651 123 V HN 0.386 nan 8.190 nan 0.000 0.450 124 D N -0.385 120.187 120.400 0.287 0.000 2.117 124 D HA -0.207 4.432 4.640 -0.000 0.000 0.198 124 D C 2.227 178.669 176.300 0.236 0.000 0.982 124 D CA 1.560 55.772 54.000 0.353 0.000 0.828 124 D CB -0.110 40.889 40.800 0.331 0.000 0.967 124 D HN 0.590 nan 8.370 nan 0.000 0.464 125 E N -0.081 120.218 120.200 0.164 0.000 2.023 125 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 125 E C 1.730 178.385 176.600 0.092 0.000 1.003 125 E CA 1.186 57.652 56.400 0.110 0.000 0.809 125 E CB 0.039 29.789 29.700 0.083 0.000 0.755 125 E HN -0.018 nan 8.360 nan 0.000 0.449 126 K N -0.188 120.270 120.400 0.096 0.000 2.209 126 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 126 K C 1.799 178.457 176.600 0.097 0.000 1.048 126 K CA 1.345 57.679 56.287 0.078 0.000 0.940 126 K CB -0.623 31.914 32.500 0.062 0.000 0.729 126 K HN 0.369 nan 8.250 nan 0.000 0.451 127 Y N 0.637 120.928 120.300 -0.015 0.000 2.243 127 Y HA -0.152 4.398 4.550 -0.000 0.000 0.293 127 Y C 2.106 177.940 175.900 -0.110 0.000 1.124 127 Y CA 1.228 59.263 58.100 -0.107 0.000 1.159 127 Y CB -0.056 38.155 38.460 -0.414 0.000 1.008 127 Y HN -0.018 nan 8.280 nan 0.000 0.527 128 Q N 0.776 120.540 119.800 -0.061 0.000 2.030 128 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 128 Q C 2.429 178.331 176.000 -0.163 0.000 0.986 128 Q CA 2.211 57.954 55.803 -0.100 0.000 0.843 128 Q CB -0.360 28.404 28.738 0.044 0.000 0.904 128 Q HN 0.455 nan 8.270 nan 0.000 0.420 129 R N -1.283 119.174 120.500 -0.071 0.000 2.088 129 R HA -0.214 4.126 4.340 -0.000 0.000 0.232 129 R C 2.186 178.463 176.300 -0.039 0.000 1.136 129 R CA 1.773 57.851 56.100 -0.036 0.000 0.926 129 R CB -0.707 29.602 30.300 0.014 0.000 0.837 129 R HN 0.319 nan 8.270 nan 0.000 0.429 130 Y N 1.595 121.782 120.300 -0.189 0.000 2.207 130 Y HA -0.311 4.239 4.550 -0.000 0.000 0.287 130 Y C 2.378 178.106 175.900 -0.287 0.000 1.156 130 Y CA 2.195 60.178 58.100 -0.196 0.000 1.182 130 Y CB -0.661 37.717 38.460 -0.137 0.000 0.979 130 Y HN 0.324 nan 8.280 nan 0.000 0.521 131 Q N -0.222 119.265 119.800 -0.523 0.000 2.061 131 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 131 Q C 2.327 178.099 176.000 -0.380 0.000 0.984 131 Q CA 2.098 57.542 55.803 -0.599 0.000 0.846 131 Q CB -0.463 27.798 28.738 -0.795 0.000 0.902 131 Q HN 0.464 nan 8.270 nan 0.000 0.421 132 A N 0.601 123.254 122.820 -0.279 0.000 1.972 132 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 132 A C 2.288 179.754 177.584 -0.197 0.000 1.169 132 A CA 1.624 53.543 52.037 -0.197 0.000 0.635 132 A CB -1.015 17.904 19.000 -0.135 0.000 0.810 132 A HN 0.605 nan 8.150 nan 0.000 0.446 133 A N -0.103 122.607 122.820 -0.184 0.000 1.877 133 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 133 A C 2.156 179.611 177.584 -0.215 0.000 1.186 133 A CA 1.483 53.433 52.037 -0.145 0.000 0.620 133 A CB -0.603 18.378 19.000 -0.032 0.000 0.822 133 A HN 0.469 nan 8.150 nan 0.000 0.443 134 L N -0.862 120.164 121.223 -0.329 0.000 2.083 134 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 134 L C 3.074 179.802 176.870 -0.236 0.000 1.083 134 L CA 1.032 55.682 54.840 -0.316 0.000 0.752 134 L CB -0.566 41.220 42.059 -0.456 0.000 0.899 134 L HN 0.453 nan 8.230 nan 0.000 0.433 135 A N -0.284 122.391 122.820 -0.243 0.000 1.930 135 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 135 A C 2.281 179.714 177.584 -0.252 0.000 1.175 135 A CA 1.698 53.610 52.037 -0.208 0.000 0.627 135 A CB -0.424 18.464 19.000 -0.186 0.000 0.815 135 A HN 0.476 nan 8.150 nan 0.000 0.443 136 E N -0.091 119.918 120.200 -0.318 0.000 2.107 136 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 136 E C 1.851 178.030 176.600 -0.702 0.000 0.982 136 E CA 0.755 56.824 56.400 -0.552 0.000 0.809 136 E CB -0.171 29.211 29.700 -0.530 0.000 0.756 136 E HN 0.629 nan 8.360 nan 0.000 0.459 137 L N 0.725 121.758 121.223 -0.317 0.000 2.141 137 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 137 L C 2.457 179.324 176.870 -0.005 0.000 1.094 137 L CA 0.668 55.500 54.840 -0.014 0.000 0.763 137 L CB -0.261 41.861 42.059 0.105 0.000 0.908 137 L HN 0.256 nan 8.230 nan 0.000 0.437 138 I N -0.847 119.658 120.570 -0.108 0.000 2.252 138 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 138 I C 2.658 178.720 176.117 -0.092 0.000 1.102 138 I CA 1.078 62.322 61.300 -0.094 0.000 1.385 138 I CB -0.255 37.680 38.000 -0.107 0.000 1.064 138 I HN 0.347 nan 8.210 nan 0.000 0.414 139 Q N 0.027 119.734 119.800 -0.156 0.000 2.172 139 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 139 Q C 2.185 178.207 176.000 0.036 0.000 0.964 139 Q CA 1.371 57.112 55.803 -0.102 0.000 0.855 139 Q CB -0.042 28.609 28.738 -0.145 0.000 0.918 139 Q HN 0.389 nan 8.270 nan 0.000 0.444 140 F N 0.242 120.175 119.950 -0.028 0.000 2.113 140 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 140 F C 2.213 177.969 175.800 -0.073 0.000 1.103 140 F CA 0.532 58.517 58.000 -0.024 0.000 1.248 140 F CB -0.994 38.019 39.000 0.022 0.000 0.999 140 F HN 0.071 nan 8.300 nan 0.000 0.475 141 L N 0.360 121.631 121.223 0.080 0.000 2.056 141 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 141 L C 2.085 178.917 176.870 -0.064 0.000 1.078 141 L CA 1.857 56.630 54.840 -0.112 0.000 0.749 141 L CB -1.075 40.845 42.059 -0.232 0.000 0.901 141 L HN 0.105 nan 8.230 nan 0.000 0.433 142 D N -1.026 119.354 120.400 -0.034 0.000 2.123 142 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 142 D C 1.455 177.750 176.300 -0.009 0.000 0.992 142 D CA 1.184 55.166 54.000 -0.029 0.000 0.833 142 D CB 0.053 40.836 40.800 -0.029 0.000 0.954 142 D HN 0.253 nan 8.370 nan 0.000 0.455 143 N N -0.486 118.227 118.700 0.022 0.000 2.383 143 N HA 0.121 4.861 4.740 -0.000 0.000 0.192 143 N C 0.916 176.438 175.510 0.020 0.000 1.141 143 N CA 0.864 53.932 53.050 0.030 0.000 0.851 143 N CB 0.690 39.215 38.487 0.064 0.000 0.976 143 N HN 0.301 nan 8.380 nan 0.000 0.465 144 G N 1.588 110.388 108.800 0.001 0.000 2.249 144 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.273 144 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.273 144 G C 0.059 174.951 174.900 -0.013 0.000 1.036 144 G CA 0.011 45.101 45.100 -0.018 0.000 0.824 144 G HN 0.371 nan 8.290 nan 0.000 0.504 145 N N 0.419 119.117 118.700 -0.003 0.000 3.034 145 N HA 0.300 5.040 4.740 -0.000 0.000 0.265 145 N C 1.867 177.329 175.510 -0.080 0.000 1.166 145 N CA -0.603 52.415 53.050 -0.053 0.000 1.081 145 N CB 0.048 38.481 38.487 -0.090 0.000 1.378 145 N HN 0.176 nan 8.380 nan 0.000 0.520 146 M N 0.281 119.866 119.600 -0.025 0.000 2.213 146 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 146 M C 0.773 177.152 176.300 0.131 0.000 1.062 146 M CA 1.080 56.403 55.300 0.038 0.000 1.105 146 M CB -0.582 32.126 32.600 0.179 0.000 1.385 146 M HN 0.287 nan 8.290 nan 0.000 0.417 147 D N 1.078 121.513 120.400 0.058 0.000 2.103 147 D HA -0.127 4.513 4.640 -0.000 0.000 0.190 147 D C 2.049 178.315 176.300 -0.057 0.000 0.997 147 D CA 2.021 56.047 54.000 0.043 0.000 0.833 147 D CB -0.433 40.348 40.800 -0.032 0.000 0.961 147 D HN 0.345 nan 8.370 nan 0.000 0.447 148 A N -0.138 122.504 122.820 -0.297 0.000 1.978 148 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 148 A C 2.196 179.551 177.584 -0.382 0.000 1.170 148 A CA 1.478 53.150 52.037 -0.609 0.000 0.636 148 A CB -1.048 17.014 19.000 -1.564 0.000 0.810 148 A HN 0.382 nan 8.150 nan 0.000 0.448 149 Y N -0.527 119.573 120.300 -0.333 0.000 2.145 149 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 149 Y C 1.787 177.559 175.900 -0.214 0.000 1.145 149 Y CA 1.941 59.927 58.100 -0.189 0.000 1.148 149 Y CB -0.428 37.781 38.460 -0.419 0.000 0.981 149 Y HN 0.261 nan 8.280 nan 0.000 0.507 150 F N -0.224 119.689 119.950 -0.062 0.000 2.293 150 F HA 0.074 4.601 4.527 -0.000 0.000 0.297 150 F C 2.517 178.247 175.800 -0.117 0.000 1.089 150 F CA 0.877 58.795 58.000 -0.137 0.000 1.377 150 F CB -1.097 37.905 39.000 0.004 0.000 1.051 150 F HN 0.146 nan 8.300 nan 0.000 0.511 151 A N -0.661 122.201 122.820 0.070 0.000 1.968 151 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 151 A C 1.401 178.990 177.584 0.008 0.000 1.169 151 A CA 0.159 52.212 52.037 0.028 0.000 0.638 151 A CB -0.732 18.268 19.000 0.001 0.000 0.812 151 A HN 0.331 nan 8.150 nan 0.000 0.446 152 Q N 1.083 120.883 119.800 -0.000 0.000 2.283 152 Q HA 0.028 4.368 4.340 -0.000 0.000 0.301 152 Q C -2.036 173.964 176.000 -0.000 0.000 1.063 152 Q CA -1.190 54.628 55.803 0.026 0.000 0.952 152 Q CB 0.551 29.331 28.738 0.070 0.000 1.166 152 Q HN 0.254 nan 8.270 nan 0.000 0.381 153 P HA 0.044 nan 4.420 nan 0.000 0.220 153 P C 0.085 177.396 177.300 0.018 0.000 1.806 153 P CA -0.082 63.025 63.100 0.011 0.000 0.976 153 P CB 0.166 31.874 31.700 0.014 0.000 1.952 154 T N 0.020 114.582 114.554 0.013 0.000 2.652 154 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 154 T C 1.809 176.538 174.700 0.049 0.000 1.039 154 T CA 1.660 63.792 62.100 0.055 0.000 1.153 154 T CB -0.485 68.396 68.868 0.021 0.000 0.863 154 T HN 0.233 nan 8.240 nan 0.000 0.428 155 Q N 1.173 120.979 119.800 0.010 0.000 2.152 155 Q HA -0.057 4.283 4.340 -0.000 0.000 0.206 155 Q C 2.374 178.352 176.000 -0.036 0.000 0.985 155 Q CA 1.986 57.780 55.803 -0.015 0.000 0.863 155 Q CB -0.987 27.747 28.738 -0.006 0.000 0.904 155 Q HN 0.584 nan 8.270 nan 0.000 0.422 156 G N -0.379 108.409 108.800 -0.020 0.000 2.422 156 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 156 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 156 G C 1.261 176.134 174.900 -0.046 0.000 1.140 156 G CA 0.930 46.016 45.100 -0.024 0.000 0.775 156 G HN 0.389 nan 8.290 nan 0.000 0.545 157 M N -0.240 119.331 119.600 -0.048 0.000 2.236 157 M HA 0.040 4.520 4.480 -0.000 0.000 0.266 157 M C 2.560 178.672 176.300 -0.314 0.000 1.070 157 M CA 1.094 56.352 55.300 -0.070 0.000 1.137 157 M CB -0.218 32.424 32.600 0.070 0.000 1.378 157 M HN 0.272 nan 8.290 nan 0.000 0.426 158 Q N 1.333 120.803 119.800 -0.549 0.000 2.079 158 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 158 Q C 1.450 177.337 176.000 -0.188 0.000 0.974 158 Q CA 1.754 57.023 55.803 -0.890 0.000 0.840 158 Q CB -0.078 28.233 28.738 -0.711 0.000 0.898 158 Q HN 0.622 nan 8.270 nan 0.000 0.430 159 N N 0.149 118.796 118.700 -0.089 0.000 2.104 159 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 159 N C 1.843 177.327 175.510 -0.043 0.000 1.024 159 N CA 1.042 54.085 53.050 -0.012 0.000 0.853 159 N CB -0.226 38.249 38.487 -0.020 0.000 1.008 159 N HN 0.308 nan 8.380 nan 0.000 0.424 160 A N 1.357 124.140 122.820 -0.061 0.000 1.940 160 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 160 A C 2.121 179.674 177.584 -0.051 0.000 1.176 160 A CA 0.986 52.994 52.037 -0.048 0.000 0.631 160 A CB -0.610 18.369 19.000 -0.035 0.000 0.814 160 A HN 0.301 nan 8.150 nan 0.000 0.446 161 L N -0.874 120.317 121.223 -0.054 0.000 2.095 161 L HA -0.048 4.292 4.340 -0.000 0.000 0.204 161 L C 2.578 179.327 176.870 -0.201 0.000 1.080 161 L CA 1.532 56.361 54.840 -0.018 0.000 0.759 161 L CB -0.936 41.205 42.059 0.137 0.000 0.914 161 L HN 0.461 nan 8.230 nan 0.000 0.439 162 G N -0.429 108.165 108.800 -0.343 0.000 2.442 162 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 162 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 162 G C 1.338 175.990 174.900 -0.412 0.000 1.141 162 G CA 0.743 45.381 45.100 -0.771 0.000 0.763 162 G HN 0.474 nan 8.290 nan 0.000 0.554 163 E N 0.500 120.572 120.200 -0.214 0.000 2.072 163 E HA 0.032 4.382 4.350 -0.000 0.000 0.190 163 E C 2.982 179.517 176.600 -0.110 0.000 0.982 163 E CA 0.601 56.920 56.400 -0.136 0.000 0.803 163 E CB -0.210 29.443 29.700 -0.079 0.000 0.755 163 E HN 0.387 nan 8.360 nan 0.000 0.453 164 A N 1.259 124.025 122.820 -0.089 0.000 1.917 164 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 164 A C 2.108 179.669 177.584 -0.038 0.000 1.182 164 A CA 1.314 53.330 52.037 -0.034 0.000 0.633 164 A CB -0.491 18.506 19.000 -0.005 0.000 0.819 164 A HN 0.095 nan 8.150 nan 0.000 0.448 165 L N -0.344 120.795 121.223 -0.141 0.000 2.027 165 L HA -0.035 4.305 4.340 -0.000 0.000 0.206 165 L C 2.762 179.571 176.870 -0.101 0.000 1.074 165 L CA 1.924 56.665 54.840 -0.164 0.000 0.745 165 L CB -1.447 40.391 42.059 -0.369 0.000 0.898 165 L HN 0.396 nan 8.230 nan 0.000 0.433 166 G N -1.187 107.521 108.800 -0.153 0.000 2.448 166 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.219 166 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.219 166 G C 1.536 176.407 174.900 -0.049 0.000 1.127 166 G CA 0.921 45.958 45.100 -0.105 0.000 0.766 166 G HN 0.449 nan 8.290 nan 0.000 0.552 167 N N -0.788 117.895 118.700 -0.028 0.000 2.300 167 N HA -0.094 4.646 4.740 -0.000 0.000 0.179 167 N C 1.762 177.274 175.510 0.003 0.000 1.016 167 N CA 0.620 53.662 53.050 -0.013 0.000 0.876 167 N CB -0.331 38.155 38.487 -0.002 0.000 0.979 167 N HN 0.353 nan 8.380 nan 0.000 0.432 168 Y N 0.626 120.884 120.300 -0.070 0.000 2.181 168 Y HA -0.027 4.523 4.550 0.000 0.000 0.288 168 Y C 2.199 178.058 175.900 -0.069 0.000 1.146 168 Y CA 1.732 59.796 58.100 -0.060 0.000 1.164 168 Y CB -0.522 37.908 38.460 -0.049 0.000 0.982 168 Y HN 0.167 nan 8.280 nan 0.000 0.515 169 A N -0.125 122.720 122.820 0.041 0.000 1.969 169 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 169 A C 2.154 179.691 177.584 -0.078 0.000 1.169 169 A CA 1.518 53.544 52.037 -0.019 0.000 0.635 169 A CB -0.599 18.401 19.000 0.000 0.000 0.810 169 A HN 0.443 nan 8.150 nan 0.000 0.445 170 R N 0.012 120.465 120.500 -0.077 0.000 2.070 170 R HA -0.076 4.264 4.340 -0.000 0.000 0.233 170 R C 1.758 177.997 176.300 -0.102 0.000 1.137 170 R CA 2.275 58.330 56.100 -0.074 0.000 0.945 170 R CB -1.033 29.232 30.300 -0.058 0.000 0.845 170 R HN 0.224 nan 8.270 nan 0.000 0.430 171 V N 0.304 120.125 119.914 -0.155 0.000 2.427 171 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 171 V C 2.187 178.137 176.094 -0.241 0.000 1.051 171 V CA 2.025 64.210 62.300 -0.191 0.000 1.048 171 V CB -0.453 31.215 31.823 -0.259 0.000 0.666 171 V HN 0.363 nan 8.190 nan 0.000 0.456 172 S N -0.961 114.539 115.700 -0.334 0.000 2.343 172 S HA -0.149 4.321 4.470 -0.000 0.000 0.219 172 S C 1.026 175.553 174.600 -0.122 0.000 1.033 172 S CA 0.696 58.721 58.200 -0.291 0.000 1.014 172 S CB -0.210 62.826 63.200 -0.273 0.000 0.915 172 S HN 0.719 nan 8.310 nan 0.000 0.435 173 E N 1.737 121.880 120.200 -0.094 0.000 2.467 173 E HA -0.097 4.253 4.350 -0.000 0.000 0.264 173 E C 1.146 177.710 176.600 -0.059 0.000 1.020 173 E CA 0.225 56.592 56.400 -0.055 0.000 0.945 173 E CB 0.211 29.884 29.700 -0.045 0.000 0.942 173 E HN 0.259 nan 8.360 nan 0.000 0.449 174 N N 2.936 121.601 118.700 -0.058 0.000 3.184 174 N HA -0.389 4.351 4.740 -0.000 0.000 0.180 174 N C 1.390 176.832 175.510 -0.113 0.000 0.185 174 N CA 2.732 55.735 53.050 -0.078 0.000 2.294 174 N CB -1.082 37.371 38.487 -0.057 0.000 1.188 174 N HN 0.628 nan 8.380 nan 0.000 0.409 175 L N -0.944 120.237 121.223 -0.070 0.000 2.198 175 L HA -0.265 4.075 4.340 -0.000 0.000 0.218 175 L C 2.009 178.856 176.870 -0.037 0.000 1.084 175 L CA 2.595 57.412 54.840 -0.038 0.000 0.779 175 L CB -0.490 41.583 42.059 0.023 0.000 0.890 175 L HN 0.467 nan 8.230 nan 0.000 0.439 176 Y N -2.270 117.849 120.300 -0.302 0.000 2.701 176 Y HA 0.069 4.619 4.550 0.000 0.000 0.275 176 Y C 2.378 177.905 175.900 -0.622 0.000 1.133 176 Y CA -0.132 57.717 58.100 -0.417 0.000 1.241 176 Y CB -0.075 38.206 38.460 -0.298 0.000 1.389 176 Y HN -0.144 nan 8.280 nan 0.000 0.486 177 R N 0.715 121.089 120.500 -0.210 0.000 2.276 177 R HA -0.193 4.147 4.340 -0.000 0.000 0.243 177 R C 1.175 177.292 176.300 -0.305 0.000 1.161 177 R CA 1.823 57.824 56.100 -0.164 0.000 1.007 177 R CB -0.031 30.249 30.300 -0.033 0.000 0.867 177 R HN 0.337 nan 8.270 nan 0.000 0.472 178 Q N -2.439 117.041 119.800 -0.532 0.000 2.477 178 Q HA 0.237 4.577 4.340 -0.000 0.000 0.252 178 Q C -0.313 175.209 176.000 -0.797 0.000 0.869 178 Q CA 0.745 56.291 55.803 -0.429 0.000 0.969 178 Q CB 1.071 29.707 28.738 -0.170 0.000 1.144 178 Q HN 0.050 nan 8.270 nan 0.000 0.577 179 T N 1.571 115.609 114.554 -0.860 0.000 2.749 179 T HA 0.487 4.837 4.350 -0.000 0.000 0.295 179 T C -0.725 173.347 174.700 -1.047 0.000 0.936 179 T CA 0.098 61.765 62.100 -0.722 0.000 1.060 179 T CB 0.100 68.643 68.868 -0.542 0.000 0.904 179 T HN -0.072 nan 8.240 nan 0.000 0.500 180 F N 0.000 119.795 119.950 -0.258 0.000 2.286 180 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 180 F CA 0.000 57.835 58.000 -0.275 0.000 1.383 180 F CB 0.000 38.837 39.000 -0.271 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574