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 2pdt_1_C DATA FIRST_RESID 38 DATA SEQUENCE TLYAPGGYDI MGYLIQIMNR PNPQVELGPV DTSCALILCD LKQKDTPIVY DATA SEQUENCE ASEAFLYMTG YSNAEVLGRN CRFLQSPDGM VKPKSTRKYV DSNTINTMRK DATA SEQUENCE AIDRNAEVQV EVVNFKKNGQ RFVNFLTMIP VRDETGEYRY SMGFQCE 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 38 T HA 0.000 nan 4.350 nan 0.000 0.228 38 T C 0.000 174.331 174.700 -0.615 0.000 1.109 38 T CA 0.000 61.928 62.100 -0.287 0.000 1.349 38 T CB 0.000 68.697 68.868 -0.285 0.000 0.612 39 L N 1.952 122.903 121.223 -0.454 0.000 2.375 39 L HA 0.630 4.970 4.340 -0.000 0.000 0.271 39 L C -1.160 175.400 176.870 -0.517 0.000 1.107 39 L CA -0.162 54.449 54.840 -0.383 0.000 0.806 39 L CB 0.112 42.095 42.059 -0.127 0.000 1.146 39 L HN 0.627 nan 8.230 nan 0.000 0.447 40 Y N 1.761 122.142 120.300 0.135 0.000 2.376 40 Y HA 0.619 5.169 4.550 -0.000 0.000 0.340 40 Y C 0.462 176.405 175.900 0.072 0.000 0.965 40 Y CA -1.359 56.856 58.100 0.193 0.000 1.078 40 Y CB 1.266 39.832 38.460 0.176 0.000 1.193 40 Y HN 0.687 nan 8.280 nan 0.000 0.452 41 A N 6.092 128.972 122.820 0.100 0.000 2.553 41 A HA 0.167 4.486 4.320 -0.000 0.000 0.258 41 A C -2.201 175.292 177.584 -0.151 0.000 1.069 41 A CA -0.910 51.013 52.037 -0.189 0.000 0.767 41 A CB -0.769 17.804 19.000 -0.712 0.000 0.997 41 A HN 0.450 nan 8.150 nan 0.000 0.512 42 P HA 0.273 nan 4.420 nan 0.000 0.271 42 P C 0.835 178.086 177.300 -0.083 0.000 1.226 42 P CA 1.180 64.257 63.100 -0.039 0.000 0.765 42 P CB 0.946 32.639 31.700 -0.012 0.000 0.835 43 G N 1.794 110.550 108.800 -0.074 0.000 2.176 43 G HA2 0.071 4.030 3.960 -0.000 0.000 0.232 43 G HA3 0.071 4.030 3.960 -0.000 0.000 0.232 43 G C 0.474 175.297 174.900 -0.127 0.000 0.986 43 G CA 0.187 45.236 45.100 -0.085 0.000 0.643 43 G HN 1.042 nan 8.290 nan 0.000 0.522 44 G N -1.520 107.165 108.800 -0.193 0.000 2.760 44 G HA2 0.178 4.138 3.960 -0.000 0.000 0.246 44 G HA3 0.178 4.138 3.960 -0.000 0.000 0.246 44 G C -0.414 174.225 174.900 -0.436 0.000 1.359 44 G CA -0.057 44.904 45.100 -0.232 0.000 0.861 44 G HN 1.317 nan 8.290 nan 0.000 0.541 45 Y N -0.458 119.762 120.300 -0.133 0.000 2.487 45 Y HA 0.524 5.074 4.550 -0.000 0.000 0.337 45 Y C 0.577 176.268 175.900 -0.349 0.000 1.076 45 Y CA -0.420 57.553 58.100 -0.212 0.000 1.115 45 Y CB 1.859 40.180 38.460 -0.232 0.000 1.235 45 Y HN 0.508 nan 8.280 nan 0.000 0.468 46 D N 2.564 122.762 120.400 -0.336 0.000 2.688 46 D HA 0.082 4.722 4.640 -0.000 0.000 0.228 46 D C 1.018 176.885 176.300 -0.720 0.000 1.116 46 D CA 0.348 54.012 54.000 -0.560 0.000 1.023 46 D CB -0.091 40.302 40.800 -0.680 0.000 1.100 46 D HN 0.412 nan 8.370 nan 0.000 0.487 47 I N 1.238 121.552 120.570 -0.427 0.000 2.163 47 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 47 I C 2.212 178.218 176.117 -0.184 0.000 1.085 47 I CA 1.074 62.193 61.300 -0.303 0.000 1.347 47 I CB -0.580 37.171 38.000 -0.414 0.000 1.044 47 I HN 0.433 nan 8.210 nan 0.000 0.408 48 M N 0.122 119.616 119.600 -0.177 0.000 2.132 48 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 48 M C 2.328 178.571 176.300 -0.095 0.000 1.065 48 M CA 1.861 57.107 55.300 -0.090 0.000 1.122 48 M CB -0.881 31.674 32.600 -0.074 0.000 1.365 48 M HN 0.308 nan 8.290 nan 0.000 0.411 49 G N -0.535 108.140 108.800 -0.208 0.000 2.422 49 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.218 49 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.218 49 G C 1.036 175.902 174.900 -0.057 0.000 1.146 49 G CA 0.785 45.775 45.100 -0.184 0.000 0.769 49 G HN 0.358 nan 8.290 nan 0.000 0.547 50 Y N 0.317 120.617 120.300 -0.000 0.000 2.337 50 Y HA 0.229 4.779 4.550 -0.000 0.000 0.293 50 Y C 2.684 178.623 175.900 0.065 0.000 1.123 50 Y CA -0.267 57.849 58.100 0.027 0.000 1.201 50 Y CB -0.641 37.816 38.460 -0.007 0.000 1.011 50 Y HN 0.075 nan 8.280 nan 0.000 0.545 51 L N -0.647 120.693 121.223 0.195 0.000 2.046 51 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 51 L C 2.159 179.114 176.870 0.143 0.000 1.077 51 L CA 1.398 56.352 54.840 0.191 0.000 0.747 51 L CB -0.597 41.552 42.059 0.150 0.000 0.896 51 L HN 0.180 nan 8.230 nan 0.000 0.432 52 I N -0.648 119.982 120.570 0.100 0.000 2.179 52 I HA -0.331 3.839 4.170 -0.000 0.000 0.242 52 I C 2.742 178.915 176.117 0.093 0.000 1.088 52 I CA 1.330 62.675 61.300 0.075 0.000 1.357 52 I CB -0.358 37.668 38.000 0.044 0.000 1.051 52 I HN 0.358 nan 8.210 nan 0.000 0.409 53 Q N 1.247 121.122 119.800 0.125 0.000 2.096 53 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 53 Q C 2.333 178.411 176.000 0.128 0.000 0.982 53 Q CA 1.881 57.764 55.803 0.133 0.000 0.850 53 Q CB -0.071 28.782 28.738 0.191 0.000 0.901 53 Q HN 0.538 nan 8.270 nan 0.000 0.422 54 I N 0.116 120.779 120.570 0.154 0.000 2.163 54 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 54 I C 2.426 178.597 176.117 0.090 0.000 1.081 54 I CA 1.148 62.533 61.300 0.143 0.000 1.353 54 I CB -0.167 37.959 38.000 0.209 0.000 1.054 54 I HN 0.323 nan 8.210 nan 0.000 0.407 55 M N -0.011 119.636 119.600 0.077 0.000 2.446 55 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 55 M C 1.161 177.484 176.300 0.039 0.000 1.066 55 M CA 1.245 56.570 55.300 0.041 0.000 1.087 55 M CB -0.330 32.293 32.600 0.037 0.000 1.406 55 M HN 0.266 nan 8.290 nan 0.000 0.459 56 N N 0.809 119.540 118.700 0.052 0.000 2.236 56 N HA 0.049 4.789 4.740 -0.000 0.000 0.196 56 N C -0.143 175.395 175.510 0.046 0.000 1.114 56 N CA -0.012 53.065 53.050 0.044 0.000 0.859 56 N CB 0.301 38.815 38.487 0.045 0.000 0.982 56 N HN 0.470 nan 8.380 nan 0.000 0.493 57 R N 2.109 122.643 120.500 0.056 0.000 2.522 57 R HA 0.117 4.457 4.340 -0.000 0.000 0.284 57 R C -1.879 174.448 176.300 0.044 0.000 1.032 57 R CA -0.646 55.489 56.100 0.059 0.000 1.049 57 R CB 0.189 30.535 30.300 0.076 0.000 0.956 57 R HN -0.083 nan 8.270 nan 0.000 0.422 58 P HA -0.040 nan 4.420 nan 0.000 0.249 58 P C -0.693 176.626 177.300 0.032 0.000 1.229 58 P CA 0.443 63.562 63.100 0.031 0.000 0.788 58 P CB 0.172 31.889 31.700 0.028 0.000 1.072 59 N N 0.164 118.888 118.700 0.040 0.000 2.610 59 N HA 0.151 4.891 4.740 -0.000 0.000 0.309 59 N C -2.391 173.138 175.510 0.032 0.000 1.536 59 N CA -1.584 51.488 53.050 0.037 0.000 0.954 59 N CB -0.228 38.289 38.487 0.050 0.000 1.310 59 N HN 0.182 nan 8.380 nan 0.000 0.502 60 P HA 0.069 nan 4.420 nan 0.000 0.264 60 P C 0.248 177.556 177.300 0.013 0.000 1.236 60 P CA 0.251 63.362 63.100 0.019 0.000 0.811 60 P CB 1.148 32.856 31.700 0.014 0.000 0.840 61 Q N 1.498 121.304 119.800 0.010 0.000 2.339 61 Q HA 0.128 4.468 4.340 -0.000 0.000 0.205 61 Q C 0.651 176.653 176.000 0.004 0.000 0.925 61 Q CA 0.666 56.472 55.803 0.005 0.000 0.898 61 Q CB 0.499 29.237 28.738 0.000 0.000 1.013 61 Q HN 0.320 nan 8.270 nan 0.000 0.504 62 V N 1.343 121.258 119.914 0.002 0.000 2.769 62 V HA 0.230 4.349 4.120 -0.000 0.000 0.312 62 V C -0.024 176.071 176.094 0.003 0.000 1.061 62 V CA -0.904 61.397 62.300 0.003 0.000 0.931 62 V CB 2.518 34.336 31.823 -0.009 0.000 1.010 62 V HN -0.013 nan 8.190 nan 0.000 0.433 63 E N 2.399 122.610 120.200 0.018 0.000 1.996 63 E HA 0.163 4.513 4.350 -0.000 0.000 0.280 63 E C -0.023 176.581 176.600 0.007 0.000 1.092 63 E CA -0.158 56.250 56.400 0.014 0.000 0.862 63 E CB 1.267 30.983 29.700 0.028 0.000 1.066 63 E HN 0.608 nan 8.360 nan 0.000 0.396 64 L N 4.090 125.285 121.223 -0.046 0.000 2.357 64 L HA 0.274 4.614 4.340 -0.000 0.000 0.211 64 L C 0.908 177.713 176.870 -0.110 0.000 1.075 64 L CA 1.565 56.334 54.840 -0.118 0.000 0.830 64 L CB -0.321 41.588 42.059 -0.249 0.000 0.996 64 L HN 0.692 nan 8.230 nan 0.000 0.467 65 G N 0.174 108.931 108.800 -0.071 0.000 2.750 65 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.228 65 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.228 65 G C -2.392 172.469 174.900 -0.064 0.000 1.367 65 G CA -0.261 44.809 45.100 -0.051 0.000 0.871 65 G HN 0.374 nan 8.290 nan 0.000 0.560 66 P HA 0.551 nan 4.420 nan 0.000 0.280 66 P C -0.522 176.764 177.300 -0.023 0.000 1.244 66 P CA -0.123 62.964 63.100 -0.022 0.000 0.784 66 P CB 1.772 33.470 31.700 -0.003 0.000 0.913 67 V N 2.617 122.527 119.914 -0.008 0.000 3.078 67 V HA 0.639 4.759 4.120 -0.000 0.000 0.311 67 V C -1.240 174.916 176.094 0.103 0.000 1.138 67 V CA -0.504 61.820 62.300 0.039 0.000 1.007 67 V CB 2.553 34.361 31.823 -0.024 0.000 1.045 67 V HN 0.858 nan 8.190 nan 0.000 0.432 68 D N 0.647 121.130 120.400 0.139 0.000 2.812 68 D HA 0.325 4.965 4.640 -0.000 0.000 0.318 68 D C 0.533 176.926 176.300 0.154 0.000 1.234 68 D CA 0.396 54.472 54.000 0.127 0.000 0.989 68 D CB 1.261 42.112 40.800 0.085 0.000 1.442 68 D HN 0.585 nan 8.370 nan 0.000 0.537 69 T N -3.031 111.595 114.554 0.120 0.000 3.160 69 T HA 0.002 4.352 4.350 -0.000 0.000 0.257 69 T C 1.391 176.170 174.700 0.131 0.000 1.147 69 T CA 0.863 63.041 62.100 0.130 0.000 1.064 69 T CB -0.643 68.285 68.868 0.100 0.000 0.949 69 T HN 0.427 nan 8.240 nan 0.000 0.526 70 S N 0.266 116.035 115.700 0.115 0.000 2.575 70 S HA 0.163 4.633 4.470 -0.000 0.000 0.215 70 S C 1.040 175.713 174.600 0.122 0.000 0.966 70 S CA -0.309 57.952 58.200 0.102 0.000 0.911 70 S CB -1.233 62.013 63.200 0.075 0.000 0.780 70 S HN 0.813 nan 8.310 nan 0.000 0.514 71 C N 0.529 119.923 119.300 0.156 0.000 2.423 71 C HA 0.943 5.403 4.460 -0.000 0.000 0.378 71 C C 0.712 175.825 174.990 0.205 0.000 1.244 71 C CA -1.047 58.079 59.018 0.180 0.000 1.978 71 C CB 0.336 28.199 27.740 0.205 0.000 2.252 71 C HN 0.485 nan 8.230 nan 0.000 0.526 72 A N 1.552 124.507 122.820 0.224 0.000 2.444 72 A HA 0.566 4.886 4.320 -0.000 0.000 0.273 72 A C -0.328 177.397 177.584 0.235 0.000 1.136 72 A CA 0.137 52.332 52.037 0.265 0.000 0.799 72 A CB -0.856 18.309 19.000 0.275 0.000 1.081 72 A HN 1.649 nan 8.150 nan 0.000 0.509 73 L N 1.388 122.694 121.223 0.138 0.000 2.540 73 L HA 0.940 5.280 4.340 -0.000 0.000 0.256 73 L C -0.731 176.006 176.870 -0.221 0.000 1.001 73 L CA -0.875 53.917 54.840 -0.080 0.000 0.843 73 L CB 1.462 43.432 42.059 -0.148 0.000 1.436 73 L HN 0.774 nan 8.230 nan 0.000 0.410 74 I N -0.781 119.589 120.570 -0.334 0.000 3.006 74 I HA 0.804 4.974 4.170 -0.000 0.000 0.306 74 I C -1.905 174.076 176.117 -0.225 0.000 1.250 74 I CA -1.091 59.996 61.300 -0.355 0.000 0.996 74 I CB 2.391 40.007 38.000 -0.640 0.000 1.261 74 I HN 0.741 nan 8.210 nan 0.000 0.442 75 L N 4.062 125.207 121.223 -0.129 0.000 2.362 75 L HA 0.734 5.074 4.340 -0.000 0.000 0.275 75 L C -1.087 175.702 176.870 -0.135 0.000 0.998 75 L CA 0.123 54.871 54.840 -0.153 0.000 0.820 75 L CB 1.528 43.459 42.059 -0.213 0.000 1.270 75 L HN 0.884 nan 8.230 nan 0.000 0.415 76 C N 2.444 121.701 119.300 -0.071 0.000 2.493 76 C HA 0.491 4.950 4.460 -0.000 0.000 0.326 76 C C -0.436 174.609 174.990 0.092 0.000 1.200 76 C CA -0.858 58.152 59.018 -0.013 0.000 1.739 76 C CB 1.519 29.236 27.740 -0.038 0.000 2.300 76 C HN 0.726 nan 8.230 nan 0.000 0.500 77 D N 1.638 122.090 120.400 0.087 0.000 2.347 77 D HA 0.235 4.875 4.640 -0.000 0.000 0.235 77 D C 0.821 177.084 176.300 -0.061 0.000 1.149 77 D CA -0.067 53.962 54.000 0.047 0.000 0.850 77 D CB 0.808 41.656 40.800 0.080 0.000 1.061 77 D HN 0.502 nan 8.370 nan 0.000 0.487 78 L N 3.036 124.180 121.223 -0.132 0.000 2.275 78 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 78 L C 1.718 178.527 176.870 -0.101 0.000 1.119 78 L CA 0.845 55.621 54.840 -0.107 0.000 0.790 78 L CB -0.044 41.948 42.059 -0.113 0.000 0.919 78 L HN 0.112 nan 8.230 nan 0.000 0.443 79 K N -0.402 119.918 120.400 -0.133 0.000 2.404 79 K HA 0.158 4.477 4.320 -0.000 0.000 0.194 79 K C 0.111 176.673 176.600 -0.063 0.000 1.023 79 K CA 0.220 56.449 56.287 -0.097 0.000 1.094 79 K CB 0.223 32.653 32.500 -0.117 0.000 0.841 79 K HN 0.258 nan 8.250 nan 0.000 0.523 80 Q N 0.246 120.015 119.800 -0.053 0.000 2.301 80 Q HA 0.238 4.578 4.340 -0.000 0.000 0.267 80 Q C -0.768 175.213 176.000 -0.030 0.000 1.035 80 Q CA -0.855 54.926 55.803 -0.037 0.000 0.856 80 Q CB 1.810 30.528 28.738 -0.033 0.000 1.337 80 Q HN -0.087 nan 8.270 nan 0.000 0.450 81 K N 1.565 121.950 120.400 -0.026 0.000 2.491 81 K HA -0.167 4.153 4.320 -0.000 0.000 0.279 81 K C -0.398 176.196 176.600 -0.011 0.000 1.026 81 K CA 0.742 57.018 56.287 -0.018 0.000 1.070 81 K CB 0.112 32.603 32.500 -0.015 0.000 0.887 81 K HN 0.639 nan 8.250 nan 0.000 0.481 82 D N 2.992 123.386 120.400 -0.009 0.000 2.945 82 D HA -0.169 4.471 4.640 -0.000 0.000 0.225 82 D C -0.996 175.304 176.300 -0.001 0.000 1.158 82 D CA 1.633 55.632 54.000 -0.002 0.000 0.805 82 D CB -1.515 39.290 40.800 0.009 0.000 1.098 82 D HN 0.864 nan 8.370 nan 0.000 0.426 83 T N -1.311 113.236 114.554 -0.011 0.000 3.549 83 T HA -0.194 4.156 4.350 -0.000 0.000 0.398 83 T C -2.138 172.564 174.700 0.004 0.000 0.766 83 T CA 0.717 62.809 62.100 -0.013 0.000 2.007 83 T CB -1.018 67.835 68.868 -0.024 0.000 1.727 83 T HN 0.427 nan 8.240 nan 0.000 0.693 84 P HA 0.348 nan 4.420 nan 0.000 0.272 84 P C 0.436 177.769 177.300 0.055 0.000 1.223 84 P CA -0.603 62.524 63.100 0.045 0.000 0.784 84 P CB 0.750 32.475 31.700 0.042 0.000 0.923 85 I N 2.172 122.786 120.570 0.073 0.000 2.533 85 I HA -0.029 4.141 4.170 -0.000 0.000 0.284 85 I C 1.643 177.844 176.117 0.140 0.000 1.109 85 I CA 0.009 61.332 61.300 0.038 0.000 1.412 85 I CB 0.853 38.856 38.000 0.006 0.000 1.396 85 I HN 0.200 nan 8.210 nan 0.000 0.543 86 V N 4.142 124.106 119.914 0.083 0.000 3.528 86 V HA 0.296 4.416 4.120 -0.000 0.000 0.294 86 V C -0.286 175.883 176.094 0.125 0.000 1.404 86 V CA -0.114 62.321 62.300 0.226 0.000 1.065 86 V CB -0.530 31.327 31.823 0.057 0.000 0.904 86 V HN 0.708 nan 8.190 nan 0.000 0.435 87 Y N 0.059 120.271 120.300 -0.147 0.000 2.424 87 Y HA 0.716 5.266 4.550 -0.000 0.000 0.323 87 Y C -1.037 174.756 175.900 -0.178 0.000 1.174 87 Y CA -0.301 57.721 58.100 -0.130 0.000 1.060 87 Y CB 1.258 39.634 38.460 -0.141 0.000 1.314 87 Y HN 0.230 nan 8.280 nan 0.000 0.439 88 A N 3.872 126.106 122.820 -0.976 0.000 2.374 88 A HA 0.679 4.999 4.320 -0.000 0.000 0.305 88 A C -0.706 176.368 177.584 -0.851 0.000 1.053 88 A CA -0.234 51.358 52.037 -0.743 0.000 0.726 88 A CB 0.970 19.739 19.000 -0.385 0.000 1.229 88 A HN 1.108 nan 8.150 nan 0.000 0.431 89 S N 1.487 116.930 115.700 -0.428 0.000 2.614 89 S HA 0.223 4.693 4.470 -0.000 0.000 0.265 89 S C 0.702 175.314 174.600 0.020 0.000 1.303 89 S CA 0.170 58.297 58.200 -0.122 0.000 1.000 89 S CB 0.702 63.975 63.200 0.122 0.000 0.935 89 S HN 0.712 nan 8.310 nan 0.000 0.551 90 E N 1.284 121.518 120.200 0.057 0.000 2.070 90 E HA -0.211 4.138 4.350 -0.000 0.000 0.197 90 E C 2.338 179.028 176.600 0.150 0.000 1.004 90 E CA 1.439 57.891 56.400 0.086 0.000 0.805 90 E CB -0.545 29.194 29.700 0.065 0.000 0.744 90 E HN 0.856 nan 8.360 nan 0.000 0.451 91 A N 0.697 123.615 122.820 0.163 0.000 2.024 91 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 91 A C 1.906 179.617 177.584 0.212 0.000 1.164 91 A CA 1.074 53.234 52.037 0.204 0.000 0.643 91 A CB -0.644 18.464 19.000 0.180 0.000 0.806 91 A HN 0.354 nan 8.150 nan 0.000 0.451 92 F N 0.520 120.509 119.950 0.065 0.000 2.128 92 F HA -0.074 4.453 4.527 -0.000 0.000 0.295 92 F C 1.870 177.703 175.800 0.056 0.000 1.100 92 F CA 1.614 59.639 58.000 0.043 0.000 1.260 92 F CB -0.260 38.742 39.000 0.003 0.000 1.009 92 F HN 0.140 nan 8.300 nan 0.000 0.476 93 L N -0.776 120.565 121.223 0.196 0.000 2.012 93 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 93 L C 2.429 179.314 176.870 0.026 0.000 1.073 93 L CA 1.820 56.729 54.840 0.114 0.000 0.748 93 L CB -1.226 40.932 42.059 0.166 0.000 0.891 93 L HN 0.273 nan 8.230 nan 0.000 0.431 94 Y N 0.382 120.658 120.300 -0.041 0.000 2.200 94 Y HA -0.278 4.272 4.550 -0.000 0.000 0.290 94 Y C 2.633 178.451 175.900 -0.137 0.000 1.137 94 Y CA 1.648 59.708 58.100 -0.067 0.000 1.163 94 Y CB -0.177 38.259 38.460 -0.039 0.000 0.988 94 Y HN 0.062 nan 8.280 nan 0.000 0.518 95 M N -0.431 118.933 119.600 -0.394 0.000 2.132 95 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 95 M C 1.917 177.830 176.300 -0.644 0.000 1.065 95 M CA 2.453 57.414 55.300 -0.564 0.000 1.122 95 M CB -0.314 32.070 32.600 -0.360 0.000 1.365 95 M HN 0.450 nan 8.290 nan 0.000 0.411 96 T N -3.486 110.764 114.554 -0.508 0.000 3.081 96 T HA 0.277 4.627 4.350 -0.000 0.000 0.255 96 T C 1.443 176.106 174.700 -0.061 0.000 1.113 96 T CA 0.702 62.631 62.100 -0.284 0.000 1.082 96 T CB -0.128 68.587 68.868 -0.254 0.000 0.939 96 T HN 0.688 nan 8.240 nan 0.000 0.506 97 G N 0.394 109.095 108.800 -0.164 0.000 2.189 97 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.267 97 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.267 97 G C -0.107 174.727 174.900 -0.110 0.000 0.975 97 G CA 0.422 45.432 45.100 -0.151 0.000 0.644 97 G HN 0.630 nan 8.290 nan 0.000 0.537 98 Y N 1.198 121.476 120.300 -0.037 0.000 2.458 98 Y HA 0.611 5.161 4.550 -0.000 0.000 0.322 98 Y C 1.120 177.037 175.900 0.028 0.000 1.259 98 Y CA -0.268 57.843 58.100 0.017 0.000 1.302 98 Y CB 1.417 39.924 38.460 0.078 0.000 1.314 98 Y HN 0.362 nan 8.280 nan 0.000 0.509 99 S N -0.606 115.212 115.700 0.197 0.000 2.651 99 S HA 0.237 4.707 4.470 -0.000 0.000 0.291 99 S C 0.791 175.460 174.600 0.116 0.000 1.141 99 S CA -0.724 57.547 58.200 0.118 0.000 1.027 99 S CB 1.216 64.454 63.200 0.064 0.000 1.043 99 S HN 0.861 nan 8.310 nan 0.000 0.530 100 N N 1.038 119.779 118.700 0.068 0.000 2.060 100 N HA -0.245 4.495 4.740 -0.000 0.000 0.195 100 N C 1.881 177.394 175.510 0.005 0.000 1.028 100 N CA 1.424 54.488 53.050 0.023 0.000 0.861 100 N CB -0.426 38.047 38.487 -0.023 0.000 1.029 100 N HN 0.820 nan 8.380 nan 0.000 0.428 101 A N 0.678 123.503 122.820 0.009 0.000 1.972 101 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 101 A C 1.887 179.479 177.584 0.015 0.000 1.169 101 A CA 1.351 53.390 52.037 0.004 0.000 0.635 101 A CB -0.360 18.646 19.000 0.010 0.000 0.810 101 A HN 0.461 nan 8.150 nan 0.000 0.446 102 E N -0.652 119.571 120.200 0.039 0.000 2.158 102 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 102 E C 2.025 178.579 176.600 -0.078 0.000 0.982 102 E CA 1.192 57.608 56.400 0.026 0.000 0.823 102 E CB -0.065 29.729 29.700 0.156 0.000 0.766 102 E HN 0.638 nan 8.360 nan 0.000 0.468 103 V N -0.974 118.937 119.914 -0.006 0.000 2.575 103 V HA 0.055 4.175 4.120 -0.000 0.000 0.242 103 V C 0.813 176.934 176.094 0.045 0.000 1.045 103 V CA -0.098 62.205 62.300 0.004 0.000 1.065 103 V CB -0.272 31.701 31.823 0.250 0.000 0.717 103 V HN -0.022 nan 8.190 nan 0.000 0.467 104 L N 2.497 123.740 121.223 0.034 0.000 2.593 104 L HA 0.442 4.782 4.340 -0.000 0.000 0.287 104 L C 1.650 178.638 176.870 0.196 0.000 1.243 104 L CA 2.048 56.934 54.840 0.077 0.000 0.890 104 L CB -0.315 41.691 42.059 -0.088 0.000 1.134 104 L HN 0.731 nan 8.230 nan 0.000 0.502 105 G N 2.396 111.374 108.800 0.297 0.000 2.225 105 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 105 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 105 G C 0.632 175.601 174.900 0.116 0.000 0.988 105 G CA 0.258 45.489 45.100 0.218 0.000 0.625 105 G HN 0.561 nan 8.290 nan 0.000 0.527 106 R N 0.510 121.078 120.500 0.113 0.000 2.536 106 R HA 0.470 4.810 4.340 -0.000 0.000 0.279 106 R C 0.153 176.557 176.300 0.173 0.000 1.001 106 R CA -0.693 55.480 56.100 0.123 0.000 1.027 106 R CB 0.650 30.998 30.300 0.081 0.000 1.096 106 R HN 0.225 nan 8.270 nan 0.000 0.502 107 N N 0.949 119.746 118.700 0.161 0.000 2.530 107 N HA -0.022 4.718 4.740 -0.000 0.000 0.273 107 N C 0.470 176.073 175.510 0.155 0.000 1.173 107 N CA -0.287 52.829 53.050 0.111 0.000 0.967 107 N CB 0.942 39.471 38.487 0.070 0.000 1.109 107 N HN 0.636 nan 8.380 nan 0.000 0.453 108 C N 2.945 122.259 119.300 0.023 0.000 2.443 108 C HA -0.052 4.408 4.460 -0.000 0.000 0.290 108 C C 2.260 177.062 174.990 -0.315 0.000 1.476 108 C CA 0.002 58.923 59.018 -0.161 0.000 1.772 108 C CB -1.663 25.986 27.740 -0.151 0.000 1.714 108 C HN 0.805 nan 8.230 nan 0.000 0.562 109 R N 2.307 122.741 120.500 -0.111 0.000 2.249 109 R HA -0.180 4.160 4.340 -0.000 0.000 0.230 109 R C 1.834 178.091 176.300 -0.072 0.000 1.121 109 R CA 1.980 58.029 56.100 -0.085 0.000 0.997 109 R CB -1.067 29.231 30.300 -0.004 0.000 0.867 109 R HN 0.568 nan 8.270 nan 0.000 0.465 110 F N 0.565 120.527 119.950 0.021 0.000 2.307 110 F HA 0.013 4.540 4.527 -0.000 0.000 0.301 110 F C 1.504 177.341 175.800 0.062 0.000 1.076 110 F CA 0.584 58.603 58.000 0.031 0.000 1.383 110 F CB -0.399 38.593 39.000 -0.013 0.000 1.055 110 F HN -0.074 nan 8.300 nan 0.000 0.526 111 L N 0.143 120.995 121.223 -0.618 0.000 2.362 111 L HA -0.117 4.223 4.340 -0.000 0.000 0.219 111 L C 2.186 179.052 176.870 -0.006 0.000 1.134 111 L CA 0.908 55.568 54.840 -0.301 0.000 0.807 111 L CB -0.692 41.113 42.059 -0.424 0.000 0.927 111 L HN 0.301 nan 8.230 nan 0.000 0.447 112 Q N -1.210 118.604 119.800 0.025 0.000 2.435 112 Q HA -0.007 4.333 4.340 -0.000 0.000 0.207 112 Q C 0.703 176.963 176.000 0.434 0.000 0.956 112 Q CA 0.215 56.100 55.803 0.137 0.000 0.917 112 Q CB 0.331 29.108 28.738 0.067 0.000 0.997 112 Q HN 0.180 nan 8.270 nan 0.000 0.497 113 S N 0.186 116.141 115.700 0.424 0.000 2.500 113 S HA 0.286 4.756 4.470 -0.000 0.000 0.301 113 S C -2.114 172.597 174.600 0.184 0.000 1.092 113 S CA -2.097 56.318 58.200 0.358 0.000 1.030 113 S CB 1.172 64.509 63.200 0.229 0.000 1.031 113 S HN -0.083 nan 8.310 nan 0.000 0.483 114 P HA -0.019 nan 4.420 nan 0.000 0.231 114 P C -0.032 177.205 177.300 -0.106 0.000 1.158 114 P CA 0.938 63.680 63.100 -0.596 0.000 0.763 114 P CB -0.149 30.860 31.700 -1.151 0.000 0.805 115 D N -2.891 117.518 120.400 0.015 0.000 2.513 115 D HA 0.196 4.836 4.640 -0.000 0.000 0.222 115 D C 1.247 177.647 176.300 0.167 0.000 1.210 115 D CA -0.192 53.853 54.000 0.074 0.000 0.825 115 D CB -0.801 40.019 40.800 0.033 0.000 1.037 115 D HN 0.093 nan 8.370 nan 0.000 0.506 116 G N 0.974 109.935 108.800 0.269 0.000 2.203 116 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.263 116 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.263 116 G C -0.054 174.983 174.900 0.229 0.000 1.012 116 G CA 0.487 45.793 45.100 0.344 0.000 0.749 116 G HN 0.296 nan 8.290 nan 0.000 0.512 117 M N 0.338 120.042 119.600 0.175 0.000 1.999 117 M HA 0.538 5.018 4.480 -0.000 0.000 0.299 117 M C -0.344 176.025 176.300 0.116 0.000 0.900 117 M CA -0.835 54.539 55.300 0.124 0.000 0.904 117 M CB 1.358 34.007 32.600 0.082 0.000 1.477 117 M HN 0.463 nan 8.290 nan 0.000 0.403 118 V N 6.237 126.223 119.914 0.121 0.000 2.509 118 V HA 0.482 4.602 4.120 -0.000 0.000 0.289 118 V C -0.496 175.641 176.094 0.072 0.000 1.026 118 V CA -0.701 61.655 62.300 0.093 0.000 0.872 118 V CB 1.543 33.431 31.823 0.108 0.000 1.017 118 V HN 0.804 nan 8.190 nan 0.000 0.436 119 K N 6.057 126.485 120.400 0.048 0.000 2.237 119 K HA 0.555 4.875 4.320 -0.000 0.000 0.270 119 K C -2.838 173.778 176.600 0.027 0.000 1.015 119 K CA -1.506 54.803 56.287 0.036 0.000 0.949 119 K CB 0.772 33.287 32.500 0.025 0.000 0.976 119 K HN 0.433 nan 8.250 nan 0.000 0.472 120 P HA 0.021 nan 4.420 nan 0.000 0.270 120 P C -0.425 176.878 177.300 0.006 0.000 1.223 120 P CA -0.044 63.064 63.100 0.014 0.000 0.785 120 P CB 0.361 32.068 31.700 0.013 0.000 0.923 121 K N -2.394 118.006 120.400 -0.000 0.000 3.495 121 K HA -0.155 4.165 4.320 -0.000 0.000 0.315 121 K C 0.414 177.011 176.600 -0.006 0.000 1.301 121 K CA 0.854 57.139 56.287 -0.005 0.000 0.985 121 K CB -2.539 29.959 32.500 -0.004 0.000 1.244 121 K HN 0.466 nan 8.250 nan 0.000 0.433 122 S N 0.676 116.374 115.700 -0.003 0.000 2.601 122 S HA 0.326 4.796 4.470 -0.000 0.000 0.271 122 S C -0.018 174.573 174.600 -0.015 0.000 1.305 122 S CA -0.218 57.977 58.200 -0.007 0.000 1.022 122 S CB 0.965 64.163 63.200 -0.002 0.000 0.940 122 S HN 0.204 nan 8.310 nan 0.000 0.525 123 T N 4.470 119.010 114.554 -0.023 0.000 2.749 123 T HA 0.311 4.661 4.350 -0.000 0.000 0.295 123 T C 0.079 174.751 174.700 -0.047 0.000 0.936 123 T CA -0.381 61.699 62.100 -0.032 0.000 1.060 123 T CB 0.283 69.130 68.868 -0.036 0.000 0.904 123 T HN 0.368 nan 8.240 nan 0.000 0.500 124 R N 2.792 123.264 120.500 -0.046 0.000 2.594 124 R HA 0.182 4.522 4.340 -0.000 0.000 0.272 124 R C 1.796 178.013 176.300 -0.138 0.000 1.074 124 R CA -0.350 55.712 56.100 -0.064 0.000 1.105 124 R CB 0.512 30.800 30.300 -0.020 0.000 1.008 124 R HN 0.537 nan 8.270 nan 0.000 0.472 125 K N 1.789 122.016 120.400 -0.288 0.000 2.323 125 K HA -0.024 4.295 4.320 -0.000 0.000 0.197 125 K C 0.233 176.481 176.600 -0.586 0.000 1.043 125 K CA 1.270 57.252 56.287 -0.507 0.000 0.997 125 K CB 0.408 32.453 32.500 -0.759 0.000 0.807 125 K HN 0.525 nan 8.250 nan 0.000 0.497 126 Y N 0.881 121.233 120.300 0.087 0.000 2.481 126 Y HA 0.301 4.851 4.550 -0.000 0.000 0.247 126 Y C 0.369 176.292 175.900 0.037 0.000 1.151 126 Y CA -0.815 57.352 58.100 0.111 0.000 1.238 126 Y CB 1.024 39.657 38.460 0.288 0.000 1.179 126 Y HN -0.283 nan 8.280 nan 0.000 0.524 127 V N 1.307 121.272 119.914 0.085 0.000 2.638 127 V HA 0.223 4.343 4.120 -0.000 0.000 0.306 127 V C -0.728 175.367 176.094 0.000 0.000 1.052 127 V CA -1.547 60.770 62.300 0.028 0.000 0.885 127 V CB 1.932 33.758 31.823 0.006 0.000 0.999 127 V HN 0.255 nan 8.190 nan 0.000 0.424 128 D N 2.751 123.148 120.400 -0.006 0.000 2.399 128 D HA 0.134 4.774 4.640 -0.000 0.000 0.241 128 D C 1.074 177.363 176.300 -0.018 0.000 1.133 128 D CA -0.017 53.976 54.000 -0.012 0.000 0.890 128 D CB 1.278 42.072 40.800 -0.009 0.000 1.201 128 D HN 0.318 nan 8.370 nan 0.000 0.432 129 S N 1.615 117.304 115.700 -0.019 0.000 2.370 129 S HA -0.267 4.203 4.470 -0.000 0.000 0.226 129 S C 1.617 176.204 174.600 -0.021 0.000 1.033 129 S CA 1.402 59.589 58.200 -0.020 0.000 1.011 129 S CB -0.654 62.534 63.200 -0.019 0.000 0.852 129 S HN 0.730 nan 8.310 nan 0.000 0.457 130 N N 1.073 119.762 118.700 -0.019 0.000 2.069 130 N HA -0.127 4.612 4.740 -0.000 0.000 0.191 130 N C 1.619 177.114 175.510 -0.025 0.000 1.031 130 N CA 2.157 55.195 53.050 -0.020 0.000 0.852 130 N CB -0.592 37.885 38.487 -0.016 0.000 1.018 130 N HN 0.291 nan 8.380 nan 0.000 0.423 131 T N 0.925 115.463 114.554 -0.027 0.000 2.720 131 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 131 T C 1.752 176.428 174.700 -0.041 0.000 1.037 131 T CA 0.965 63.044 62.100 -0.036 0.000 1.144 131 T CB -0.162 68.682 68.868 -0.039 0.000 0.864 131 T HN 0.175 nan 8.240 nan 0.000 0.444 132 I N 1.894 122.443 120.570 -0.035 0.000 2.179 132 I HA -0.122 4.048 4.170 -0.000 0.000 0.242 132 I C 2.147 178.243 176.117 -0.034 0.000 1.088 132 I CA 1.431 62.709 61.300 -0.035 0.000 1.357 132 I CB -1.397 36.586 38.000 -0.028 0.000 1.051 132 I HN 0.227 nan 8.210 nan 0.000 0.409 133 N N 0.308 118.990 118.700 -0.030 0.000 2.120 133 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 133 N C 1.772 177.263 175.510 -0.033 0.000 1.024 133 N CA 1.825 54.858 53.050 -0.029 0.000 0.852 133 N CB -0.297 38.176 38.487 -0.024 0.000 1.003 133 N HN 0.265 nan 8.380 nan 0.000 0.424 134 T N 0.564 115.097 114.554 -0.035 0.000 2.746 134 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 134 T C 1.868 176.540 174.700 -0.047 0.000 1.039 134 T CA 1.032 63.108 62.100 -0.039 0.000 1.142 134 T CB -0.148 68.697 68.868 -0.039 0.000 0.866 134 T HN 0.220 nan 8.240 nan 0.000 0.444 135 M N 0.280 119.850 119.600 -0.051 0.000 2.077 135 M HA -0.054 4.425 4.480 -0.000 0.000 0.261 135 M C 2.606 178.874 176.300 -0.054 0.000 1.070 135 M CA 1.516 56.782 55.300 -0.058 0.000 1.125 135 M CB -0.368 32.195 32.600 -0.062 0.000 1.339 135 M HN 0.072 nan 8.290 nan 0.000 0.409 136 R N 0.802 121.274 120.500 -0.046 0.000 2.096 136 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 136 R C 2.048 178.321 176.300 -0.044 0.000 1.139 136 R CA 1.796 57.871 56.100 -0.042 0.000 0.952 136 R CB -0.047 30.233 30.300 -0.034 0.000 0.854 136 R HN 0.313 nan 8.270 nan 0.000 0.436 137 K N -0.406 119.969 120.400 -0.041 0.000 2.057 137 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 137 K C 2.121 178.691 176.600 -0.050 0.000 1.050 137 K CA 1.185 57.448 56.287 -0.041 0.000 0.935 137 K CB -0.132 32.348 32.500 -0.034 0.000 0.715 137 K HN 0.209 nan 8.250 nan 0.000 0.439 138 A N 1.724 124.511 122.820 -0.055 0.000 1.883 138 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 138 A C 2.138 179.671 177.584 -0.085 0.000 1.186 138 A CA 1.525 53.522 52.037 -0.067 0.000 0.624 138 A CB -0.718 18.242 19.000 -0.067 0.000 0.822 138 A HN 0.197 nan 8.150 nan 0.000 0.444 139 I N -0.253 120.268 120.570 -0.080 0.000 2.286 139 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 139 I C 1.678 177.741 176.117 -0.089 0.000 1.115 139 I CA 1.501 62.747 61.300 -0.091 0.000 1.392 139 I CB -0.521 37.435 38.000 -0.074 0.000 1.065 139 I HN 0.213 nan 8.210 nan 0.000 0.418 140 D N 0.646 121.005 120.400 -0.068 0.000 2.178 140 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 140 D C 2.212 178.476 176.300 -0.061 0.000 0.974 140 D CA 0.981 54.946 54.000 -0.057 0.000 0.841 140 D CB -0.135 40.640 40.800 -0.042 0.000 0.953 140 D HN 0.218 nan 8.370 nan 0.000 0.478 141 R N 0.091 120.549 120.500 -0.071 0.000 2.297 141 R HA 0.084 4.424 4.340 -0.000 0.000 0.197 141 R C -0.098 176.132 176.300 -0.117 0.000 0.943 141 R CA 0.036 56.094 56.100 -0.069 0.000 1.038 141 R CB 0.160 30.425 30.300 -0.058 0.000 0.957 141 R HN 0.022 nan 8.270 nan 0.000 0.484 142 N N -0.244 118.345 118.700 -0.184 0.000 2.758 142 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 142 N C -1.154 174.158 175.510 -0.331 0.000 1.076 142 N CA 1.101 53.926 53.050 -0.376 0.000 0.696 142 N CB -1.092 37.071 38.487 -0.541 0.000 0.979 142 N HN 0.271 nan 8.380 nan 0.000 0.550 143 A N 0.147 122.852 122.820 -0.192 0.000 2.337 143 A HA 0.535 4.855 4.320 -0.000 0.000 0.329 143 A C 0.350 177.868 177.584 -0.110 0.000 1.146 143 A CA -0.608 51.353 52.037 -0.127 0.000 0.800 143 A CB 1.167 20.119 19.000 -0.079 0.000 1.220 143 A HN 0.223 nan 8.150 nan 0.000 0.472 144 E N 0.169 120.322 120.200 -0.079 0.000 2.392 144 E HA 0.380 4.730 4.350 -0.000 0.000 0.264 144 E C -0.709 175.862 176.600 -0.049 0.000 1.024 144 E CA 0.007 56.376 56.400 -0.052 0.000 0.903 144 E CB 1.414 31.099 29.700 -0.025 0.000 0.963 144 E HN 0.405 nan 8.360 nan 0.000 0.432 145 V N 1.979 121.863 119.914 -0.049 0.000 3.120 145 V HA 0.309 4.429 4.120 -0.000 0.000 0.303 145 V C -1.791 174.251 176.094 -0.085 0.000 1.238 145 V CA -0.494 61.769 62.300 -0.062 0.000 1.008 145 V CB 2.271 34.054 31.823 -0.067 0.000 1.064 145 V HN 0.774 nan 8.190 nan 0.000 0.434 146 Q N 3.228 122.958 119.800 -0.117 0.000 2.271 146 Q HA 0.770 5.109 4.340 -0.000 0.000 0.268 146 Q C -1.777 174.082 176.000 -0.236 0.000 1.021 146 Q CA -0.459 55.211 55.803 -0.223 0.000 0.802 146 Q CB 2.262 30.872 28.738 -0.214 0.000 1.282 146 Q HN 1.171 nan 8.270 nan 0.000 0.431 147 V N -0.293 119.435 119.914 -0.310 0.000 3.182 147 V HA 0.692 4.812 4.120 -0.000 0.000 0.308 147 V C -1.381 174.570 176.094 -0.238 0.000 1.240 147 V CA -0.924 61.250 62.300 -0.209 0.000 1.063 147 V CB 2.326 34.072 31.823 -0.127 0.000 1.076 147 V HN 0.836 nan 8.190 nan 0.000 0.446 148 E N 0.247 120.396 120.200 -0.085 0.000 2.187 148 E HA 0.755 5.105 4.350 -0.000 0.000 0.268 148 E C -1.508 175.056 176.600 -0.059 0.000 0.896 148 E CA -0.661 55.733 56.400 -0.011 0.000 0.766 148 E CB 2.611 32.366 29.700 0.091 0.000 1.142 148 E HN 0.658 nan 8.360 nan 0.000 0.408 149 V N 2.997 122.850 119.914 -0.101 0.000 2.971 149 V HA 0.288 4.408 4.120 -0.000 0.000 0.309 149 V C -1.034 174.911 176.094 -0.249 0.000 1.130 149 V CA -0.780 61.432 62.300 -0.146 0.000 0.964 149 V CB 2.387 34.121 31.823 -0.149 0.000 1.029 149 V HN 0.459 nan 8.190 nan 0.000 0.427 150 V N 6.327 126.080 119.914 -0.268 0.000 2.455 150 V HA 0.382 4.502 4.120 -0.000 0.000 0.273 150 V C 0.337 176.027 176.094 -0.674 0.000 1.045 150 V CA 0.143 62.169 62.300 -0.456 0.000 0.976 150 V CB 0.577 32.200 31.823 -0.334 0.000 0.993 150 V HN 0.946 nan 8.190 nan 0.000 0.475 151 N N 3.249 121.313 118.700 -1.061 0.000 2.453 151 N HA 0.701 5.441 4.740 -0.000 0.000 0.290 151 N C -1.643 173.118 175.510 -1.249 0.000 1.250 151 N CA -0.681 51.726 53.050 -1.072 0.000 0.815 151 N CB 2.161 39.978 38.487 -1.116 0.000 1.381 151 N HN 0.424 nan 8.380 nan 0.000 0.510 152 F N 0.991 120.881 119.950 -0.100 0.000 2.539 152 F HA 0.405 4.932 4.527 -0.000 0.000 0.318 152 F C 0.369 176.438 175.800 0.449 0.000 1.135 152 F CA -0.861 57.256 58.000 0.196 0.000 0.915 152 F CB 1.398 40.446 39.000 0.081 0.000 1.176 152 F HN 0.098 nan 8.300 nan 0.000 0.440 153 K N 1.729 122.488 120.400 0.599 0.000 2.188 153 K HA 0.076 4.396 4.320 -0.000 0.000 0.246 153 K C 1.247 177.990 176.600 0.240 0.000 1.026 153 K CA -0.464 56.011 56.287 0.313 0.000 0.871 153 K CB 0.750 33.244 32.500 -0.009 0.000 1.042 153 K HN 0.626 nan 8.250 nan 0.000 0.509 154 K N 1.555 121.883 120.400 -0.120 0.000 2.147 154 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 154 K C 1.477 177.960 176.600 -0.196 0.000 1.049 154 K CA 1.922 57.900 56.287 -0.514 0.000 0.936 154 K CB -0.150 31.664 32.500 -1.143 0.000 0.722 154 K HN 0.665 nan 8.250 nan 0.000 0.446 155 N N -1.389 117.234 118.700 -0.128 0.000 2.573 155 N HA -0.067 4.672 4.740 -0.000 0.000 0.187 155 N C 1.057 176.555 175.510 -0.021 0.000 1.107 155 N CA 0.724 53.729 53.050 -0.076 0.000 0.918 155 N CB 0.209 38.654 38.487 -0.071 0.000 0.966 155 N HN 0.265 nan 8.380 nan 0.000 0.448 156 G N 0.470 109.292 108.800 0.037 0.000 2.213 156 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.226 156 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.226 156 G C -0.167 174.820 174.900 0.145 0.000 0.992 156 G CA 0.086 45.214 45.100 0.048 0.000 0.632 156 G HN 0.589 nan 8.290 nan 0.000 0.511 157 Q N 1.287 121.181 119.800 0.157 0.000 2.271 157 Q HA 0.295 4.635 4.340 -0.000 0.000 0.273 157 Q C 0.757 176.969 176.000 0.354 0.000 1.051 157 Q CA -0.387 55.528 55.803 0.187 0.000 0.901 157 Q CB 0.343 29.131 28.738 0.082 0.000 1.174 157 Q HN 0.520 nan 8.270 nan 0.000 0.385 158 R N 4.381 125.083 120.500 0.337 0.000 2.442 158 R HA 0.212 4.552 4.340 -0.000 0.000 0.291 158 R C -1.169 175.200 176.300 0.115 0.000 1.069 158 R CA 0.046 56.227 56.100 0.134 0.000 1.022 158 R CB 0.226 30.598 30.300 0.120 0.000 0.976 158 R HN 0.529 nan 8.270 nan 0.000 0.443 159 F N 1.073 120.881 119.950 -0.236 0.000 2.613 159 F HA 0.469 4.996 4.527 -0.000 0.000 0.310 159 F C -1.459 174.237 175.800 -0.173 0.000 1.085 159 F CA -1.369 56.539 58.000 -0.154 0.000 0.945 159 F CB 0.870 39.802 39.000 -0.113 0.000 1.298 159 F HN 0.039 nan 8.300 nan 0.000 0.455 160 V N 2.795 122.687 119.914 -0.038 0.000 2.432 160 V HA 0.316 4.436 4.120 -0.000 0.000 0.275 160 V C -0.495 175.595 176.094 -0.008 0.000 1.043 160 V CA -0.474 61.760 62.300 -0.111 0.000 0.925 160 V CB 0.982 32.794 31.823 -0.018 0.000 0.985 160 V HN 0.785 nan 8.190 nan 0.000 0.466 161 N N 3.857 122.485 118.700 -0.120 0.000 2.446 161 N HA 0.269 5.008 4.740 -0.000 0.000 0.265 161 N C -1.174 174.390 175.510 0.090 0.000 0.975 161 N CA -0.585 52.480 53.050 0.025 0.000 0.928 161 N CB 1.252 39.663 38.487 -0.127 0.000 1.160 161 N HN 0.581 nan 8.380 nan 0.000 0.495 162 F N 5.237 125.209 119.950 0.037 0.000 2.377 162 F HA 0.350 4.877 4.527 0.000 0.000 0.360 162 F C -0.598 175.240 175.800 0.063 0.000 1.147 162 F CA -0.911 57.109 58.000 0.033 0.000 1.170 162 F CB 0.323 39.346 39.000 0.038 0.000 1.339 162 F HN 0.379 nan 8.300 nan 0.000 0.552 163 L N 6.081 127.140 121.223 -0.273 0.000 2.289 163 L HA 0.554 4.894 4.340 -0.000 0.000 0.285 163 L C -0.634 176.091 176.870 -0.243 0.000 1.049 163 L CA 0.250 54.991 54.840 -0.165 0.000 0.804 163 L CB 1.526 43.525 42.059 -0.100 0.000 1.195 163 L HN 0.461 nan 8.230 nan 0.000 0.428 164 T N 6.534 121.060 114.554 -0.047 0.000 2.824 164 T HA 0.634 4.984 4.350 -0.000 0.000 0.282 164 T C -0.476 174.313 174.700 0.147 0.000 0.993 164 T CA -0.379 61.726 62.100 0.009 0.000 0.967 164 T CB 1.190 70.089 68.868 0.051 0.000 0.960 164 T HN 0.562 nan 8.240 nan 0.000 0.441 165 M N 3.936 123.573 119.600 0.061 0.000 2.259 165 M HA 0.581 5.061 4.480 -0.000 0.000 0.304 165 M C -1.227 175.100 176.300 0.045 0.000 1.019 165 M CA -0.627 54.700 55.300 0.045 0.000 0.922 165 M CB 2.027 34.609 32.600 -0.031 0.000 1.600 165 M HN 0.414 nan 8.290 nan 0.000 0.433 166 I N 4.664 125.280 120.570 0.077 0.000 2.499 166 I HA 0.467 4.637 4.170 -0.000 0.000 0.288 166 I C -2.236 173.877 176.117 -0.008 0.000 1.048 166 I CA -1.909 59.423 61.300 0.052 0.000 1.062 166 I CB 2.439 40.533 38.000 0.158 0.000 1.238 166 I HN 0.393 nan 8.210 nan 0.000 0.426 167 P HA 0.188 nan 4.420 nan 0.000 0.272 167 P C -0.895 176.442 177.300 0.062 0.000 1.223 167 P CA -0.146 62.852 63.100 -0.170 0.000 0.784 167 P CB 1.599 32.906 31.700 -0.655 0.000 0.923 168 V N 3.551 123.550 119.914 0.142 0.000 2.735 168 V HA 0.402 4.522 4.120 -0.000 0.000 0.310 168 V C 0.463 176.650 176.094 0.156 0.000 1.061 168 V CA -0.839 61.528 62.300 0.110 0.000 0.913 168 V CB 2.124 33.827 31.823 -0.200 0.000 1.005 168 V HN 0.474 nan 8.190 nan 0.000 0.428 169 R N 2.141 122.682 120.500 0.068 0.000 2.368 169 R HA 0.508 4.848 4.340 -0.000 0.000 0.302 169 R C -0.627 175.711 176.300 0.062 0.000 1.002 169 R CA -0.731 55.358 56.100 -0.019 0.000 0.929 169 R CB 1.172 31.378 30.300 -0.156 0.000 1.073 169 R HN 0.895 nan 8.270 nan 0.000 0.464 170 D N 1.060 121.519 120.400 0.099 0.000 2.453 170 D HA -0.004 4.636 4.640 -0.000 0.000 0.282 170 D C 0.587 176.979 176.300 0.154 0.000 1.222 170 D CA -0.430 53.712 54.000 0.236 0.000 1.079 170 D CB 0.395 41.356 40.800 0.268 0.000 1.128 170 D HN 0.286 nan 8.370 nan 0.000 0.568 171 E N -0.919 119.374 120.200 0.155 0.000 2.265 171 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 171 E C 1.908 178.536 176.600 0.048 0.000 0.996 171 E CA 0.935 57.390 56.400 0.091 0.000 0.832 171 E CB -0.636 29.113 29.700 0.081 0.000 0.756 171 E HN 0.511 nan 8.360 nan 0.000 0.491 172 T N -0.568 114.010 114.554 0.040 0.000 2.833 172 T HA -0.032 4.318 4.350 -0.000 0.000 0.269 172 T C 1.460 176.151 174.700 -0.016 0.000 1.054 172 T CA 1.552 63.657 62.100 0.008 0.000 1.135 172 T CB -0.098 68.769 68.868 -0.002 0.000 0.869 172 T HN 0.484 nan 8.240 nan 0.000 0.466 173 G N 0.910 109.695 108.800 -0.026 0.000 2.195 173 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.224 173 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.224 173 G C -0.136 174.676 174.900 -0.145 0.000 0.990 173 G CA -0.187 44.872 45.100 -0.069 0.000 0.639 173 G HN 0.529 nan 8.290 nan 0.000 0.514 174 E N -0.324 119.802 120.200 -0.124 0.000 2.222 174 E HA 0.513 4.863 4.350 -0.000 0.000 0.272 174 E C -0.662 175.843 176.600 -0.157 0.000 0.982 174 E CA -1.125 55.174 56.400 -0.168 0.000 0.842 174 E CB 1.038 30.690 29.700 -0.080 0.000 1.144 174 E HN 0.171 nan 8.360 nan 0.000 0.397 175 Y N 1.510 121.783 120.300 -0.045 0.000 2.729 175 Y HA -0.041 4.509 4.550 -0.000 0.000 0.331 175 Y C 1.362 177.188 175.900 -0.123 0.000 1.208 175 Y CA 0.545 58.604 58.100 -0.068 0.000 1.521 175 Y CB 0.098 38.525 38.460 -0.056 0.000 1.233 175 Y HN 0.489 nan 8.280 nan 0.000 0.539 176 R N 1.754 122.240 120.500 -0.023 0.000 2.350 176 R HA 0.238 4.578 4.340 -0.000 0.000 0.199 176 R C -1.133 174.851 176.300 -0.527 0.000 0.876 176 R CA 0.495 56.401 56.100 -0.323 0.000 1.062 176 R CB 0.216 30.237 30.300 -0.464 0.000 1.263 176 R HN 0.567 nan 8.270 nan 0.000 0.641 177 Y N -1.424 118.822 120.300 -0.089 0.000 2.659 177 Y HA 0.657 5.207 4.550 -0.000 0.000 0.333 177 Y C -0.448 175.366 175.900 -0.142 0.000 1.064 177 Y CA -1.094 56.917 58.100 -0.148 0.000 1.141 177 Y CB 2.020 40.322 38.460 -0.264 0.000 1.316 177 Y HN -0.133 nan 8.280 nan 0.000 0.509 178 S N 1.468 117.188 115.700 0.035 0.000 2.614 178 S HA 0.566 5.036 4.470 -0.000 0.000 0.288 178 S C -1.384 173.167 174.600 -0.083 0.000 1.137 178 S CA -0.684 57.489 58.200 -0.044 0.000 0.992 178 S CB 0.628 63.788 63.200 -0.067 0.000 1.026 178 S HN 0.667 nan 8.310 nan 0.000 0.486 179 M N 4.738 124.275 119.600 -0.105 0.000 2.268 179 M HA 0.650 5.129 4.480 -0.000 0.000 0.344 179 M C -0.033 176.083 176.300 -0.306 0.000 1.106 179 M CA -0.365 54.800 55.300 -0.225 0.000 1.010 179 M CB 1.152 33.614 32.600 -0.231 0.000 1.649 179 M HN 0.784 nan 8.290 nan 0.000 0.443 180 G N 3.971 112.530 108.800 -0.402 0.000 2.416 180 G HA2 0.698 4.658 3.960 -0.000 0.000 0.329 180 G HA3 0.698 4.658 3.960 -0.000 0.000 0.329 180 G C -1.735 172.874 174.900 -0.484 0.000 1.173 180 G CA -0.462 44.457 45.100 -0.302 0.000 0.929 180 G HN 0.660 nan 8.290 nan 0.000 0.475 181 F N 0.382 120.347 119.950 0.025 0.000 2.449 181 F HA 0.470 4.997 4.527 -0.000 0.000 0.342 181 F C 0.178 176.036 175.800 0.097 0.000 1.127 181 F CA -0.816 57.228 58.000 0.073 0.000 0.975 181 F CB 2.538 41.583 39.000 0.074 0.000 1.146 181 F HN 0.194 nan 8.300 nan 0.000 0.444 182 Q N 2.397 122.372 119.800 0.291 0.000 2.309 182 Q HA 0.703 5.043 4.340 -0.000 0.000 0.264 182 Q C -1.249 174.914 176.000 0.272 0.000 1.008 182 Q CA -0.368 55.599 55.803 0.273 0.000 0.853 182 Q CB 2.211 31.139 28.738 0.316 0.000 1.314 182 Q HN 0.669 nan 8.270 nan 0.000 0.448 183 C N 1.814 121.276 119.300 0.271 0.000 2.607 183 C HA 0.339 4.799 4.460 -0.000 0.000 0.350 183 C C 0.098 175.226 174.990 0.229 0.000 1.101 183 C CA -0.796 58.363 59.018 0.235 0.000 1.282 183 C CB 1.350 29.239 27.740 0.249 0.000 1.825 183 C HN 0.905 nan 8.230 nan 0.000 0.460 184 E N 0.000 120.303 120.200 0.172 0.000 2.725 184 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 184 E CA 0.000 56.511 56.400 0.185 0.000 0.976 184 E CB 0.000 29.736 29.700 0.061 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440