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 1vcb_1_I DATA FIRST_RESID 63 DATA SEQUENCE LRSVNSREPS QVIFCNRSPR VVLPVWLNFD GEPQPYPTLP PGTGRRIHSY DATA SEQUENCE RGHLWLFRDA GTHDGLLVNQ TELFVPSLNV DGQPIFANIT LPVYTLKERC DATA SEQUENCE LQVVRSLVKP ENYRRLDIVR SLYEDLEDHP NVQKDLERLT QE 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 63 L HA 0.000 nan 4.340 nan 0.000 0.249 63 L C 0.000 176.806 176.870 -0.107 0.000 1.165 63 L CA 0.000 54.803 54.840 -0.061 0.000 0.813 63 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 64 R N -0.743 119.691 120.500 -0.111 0.000 2.817 64 R HA 0.865 5.205 4.340 -0.000 0.000 0.268 64 R C -0.970 175.230 176.300 -0.167 0.000 1.027 64 R CA -0.862 55.129 56.100 -0.182 0.000 0.928 64 R CB 1.408 31.628 30.300 -0.132 0.000 1.228 64 R HN 0.111 nan 8.270 nan 0.000 0.469 65 S N 0.627 116.152 115.700 -0.291 0.000 2.545 65 S HA 0.234 4.704 4.470 -0.000 0.000 0.275 65 S C 0.114 174.758 174.600 0.074 0.000 1.299 65 S CA -0.780 57.292 58.200 -0.214 0.000 1.048 65 S CB 1.303 64.126 63.200 -0.628 0.000 0.938 65 S HN 0.321 nan 8.310 nan 0.000 0.496 66 V N 3.652 123.671 119.914 0.174 0.000 2.686 66 V HA 0.150 4.270 4.120 -0.000 0.000 0.295 66 V C 0.721 177.042 176.094 0.379 0.000 1.055 66 V CA -0.599 61.835 62.300 0.222 0.000 1.050 66 V CB 0.769 32.691 31.823 0.166 0.000 0.984 66 V HN 0.780 nan 8.190 nan 0.000 0.482 67 N N 3.355 122.169 118.700 0.189 0.000 2.918 67 N HA 0.126 4.866 4.740 -0.000 0.000 0.247 67 N C -0.360 175.173 175.510 0.037 0.000 1.117 67 N CA -0.086 52.983 53.050 0.032 0.000 1.005 67 N CB 0.622 38.736 38.487 -0.621 0.000 1.297 67 N HN 0.799 nan 8.380 nan 0.000 0.513 68 S N 2.194 117.991 115.700 0.160 0.000 2.530 68 S HA 0.417 4.887 4.470 -0.000 0.000 0.322 68 S C 0.470 175.120 174.600 0.084 0.000 1.085 68 S CA -0.896 57.364 58.200 0.101 0.000 1.096 68 S CB 1.368 64.650 63.200 0.138 0.000 0.988 68 S HN 0.278 nan 8.310 nan 0.000 0.466 69 R N 1.641 122.154 120.500 0.022 0.000 2.514 69 R HA 0.121 4.460 4.340 -0.000 0.000 0.216 69 R C -0.189 176.235 176.300 0.207 0.000 1.295 69 R CA 0.189 56.291 56.100 0.004 0.000 1.246 69 R CB -0.813 29.479 30.300 -0.013 0.000 1.057 69 R HN 0.720 nan 8.270 nan 0.000 0.490 70 E N 1.499 121.845 120.200 0.243 0.000 2.070 70 E HA 0.119 4.469 4.350 -0.000 0.000 0.282 70 E C -2.268 174.490 176.600 0.263 0.000 1.104 70 E CA -2.078 54.454 56.400 0.219 0.000 0.876 70 E CB 0.613 30.394 29.700 0.136 0.000 1.055 70 E HN 0.029 nan 8.360 nan 0.000 0.401 71 P HA -0.042 nan 4.420 nan 0.000 0.268 71 P C -0.721 176.491 177.300 -0.148 0.000 1.205 71 P CA 0.113 63.094 63.100 -0.199 0.000 0.771 71 P CB 0.755 32.369 31.700 -0.144 0.000 0.858 72 S N 1.878 117.430 115.700 -0.247 0.000 2.736 72 S HA 0.223 4.693 4.470 -0.000 0.000 0.285 72 S C -1.090 173.406 174.600 -0.172 0.000 1.163 72 S CA -0.622 57.500 58.200 -0.129 0.000 1.025 72 S CB 0.398 63.561 63.200 -0.061 0.000 1.030 72 S HN 0.365 nan 8.310 nan 0.000 0.486 73 Q N 3.647 123.361 119.800 -0.143 0.000 2.279 73 Q HA 0.601 4.941 4.340 -0.000 0.000 0.256 73 Q C -1.063 174.819 176.000 -0.196 0.000 0.937 73 Q CA -0.380 55.289 55.803 -0.224 0.000 0.933 73 Q CB 1.044 29.664 28.738 -0.196 0.000 1.189 73 Q HN 0.589 nan 8.270 nan 0.000 0.417 74 V N 4.731 124.466 119.914 -0.298 0.000 2.960 74 V HA 0.552 4.672 4.120 -0.000 0.000 0.315 74 V C -0.548 175.257 176.094 -0.482 0.000 1.087 74 V CA -0.945 61.192 62.300 -0.272 0.000 0.982 74 V CB 2.132 33.856 31.823 -0.165 0.000 1.039 74 V HN 0.766 nan 8.190 nan 0.000 0.437 75 I N 2.285 122.556 120.570 -0.498 0.000 2.439 75 I HA 0.479 4.649 4.170 -0.000 0.000 0.285 75 I C -1.418 174.377 176.117 -0.536 0.000 1.021 75 I CA -0.458 60.465 61.300 -0.628 0.000 1.091 75 I CB 1.130 38.657 38.000 -0.788 0.000 1.242 75 I HN 0.445 nan 8.210 nan 0.000 0.439 76 F N 7.206 126.834 119.950 -0.537 0.000 2.462 76 F HA 0.221 4.748 4.527 -0.000 0.000 0.354 76 F C 0.521 176.069 175.800 -0.419 0.000 1.192 76 F CA -0.879 56.823 58.000 -0.498 0.000 1.173 76 F CB 0.242 39.042 39.000 -0.333 0.000 1.402 76 F HN 0.372 nan 8.300 nan 0.000 0.595 77 C N 4.527 123.669 119.300 -0.262 0.000 2.373 77 C HA 0.256 4.716 4.460 -0.000 0.000 0.354 77 C C 0.789 175.699 174.990 -0.133 0.000 1.249 77 C CA -0.717 58.226 59.018 -0.125 0.000 1.784 77 C CB -0.984 26.812 27.740 0.093 0.000 2.408 77 C HN 0.685 nan 8.230 nan 0.000 0.542 78 N N 4.101 122.741 118.700 -0.100 0.000 2.663 78 N HA 0.177 4.916 4.740 -0.000 0.000 0.250 78 N C 0.226 175.697 175.510 -0.065 0.000 1.129 78 N CA 0.091 53.078 53.050 -0.106 0.000 0.995 78 N CB 0.084 38.530 38.487 -0.068 0.000 1.324 78 N HN 0.616 nan 8.380 nan 0.000 0.512 79 R N 1.742 122.198 120.500 -0.074 0.000 4.390 79 R HA 0.177 4.517 4.340 -0.000 0.000 0.229 79 R C -0.411 175.858 176.300 -0.052 0.000 1.674 79 R CA -0.315 55.755 56.100 -0.050 0.000 1.526 79 R CB -0.379 29.892 30.300 -0.047 0.000 1.418 79 R HN 0.556 nan 8.270 nan 0.000 0.790 80 S N -0.979 114.696 115.700 -0.042 0.000 2.550 80 S HA 0.367 4.837 4.470 -0.000 0.000 0.270 80 S C -2.364 172.230 174.600 -0.011 0.000 1.145 80 S CA -1.244 56.939 58.200 -0.029 0.000 0.852 80 S CB 2.462 65.642 63.200 -0.033 0.000 1.119 80 S HN 0.030 nan 8.310 nan 0.000 0.465 81 P HA 0.034 nan 4.420 nan 0.000 0.234 81 P C -0.274 177.036 177.300 0.017 0.000 1.167 81 P CA 0.366 63.472 63.100 0.010 0.000 0.763 81 P CB 0.047 31.757 31.700 0.017 0.000 0.835 82 R N -0.060 120.452 120.500 0.020 0.000 2.643 82 R HA 0.407 4.747 4.340 -0.000 0.000 0.272 82 R C -0.229 176.083 176.300 0.020 0.000 0.995 82 R CA -1.225 54.891 56.100 0.026 0.000 1.032 82 R CB 0.346 30.672 30.300 0.042 0.000 1.126 82 R HN -0.166 nan 8.270 nan 0.000 0.505 83 V N 2.719 122.646 119.914 0.021 0.000 2.439 83 V HA 0.061 4.180 4.120 -0.000 0.000 0.271 83 V C 0.419 176.532 176.094 0.032 0.000 1.040 83 V CA -0.258 62.056 62.300 0.024 0.000 1.002 83 V CB 1.007 32.842 31.823 0.020 0.000 1.000 83 V HN 0.347 nan 8.190 nan 0.000 0.477 84 V N 6.679 126.620 119.914 0.045 0.000 2.509 84 V HA 0.328 4.447 4.120 -0.000 0.000 0.284 84 V C 0.087 176.247 176.094 0.111 0.000 1.047 84 V CA -0.517 61.827 62.300 0.074 0.000 0.952 84 V CB 1.760 33.620 31.823 0.061 0.000 0.988 84 V HN 0.625 nan 8.190 nan 0.000 0.469 85 L N 8.243 129.541 121.223 0.124 0.000 2.301 85 L HA 0.549 4.889 4.340 -0.000 0.000 0.278 85 L C -2.429 174.545 176.870 0.174 0.000 1.022 85 L CA -1.742 53.183 54.840 0.142 0.000 0.854 85 L CB 1.995 44.106 42.059 0.087 0.000 1.226 85 L HN 0.447 nan 8.230 nan 0.000 0.429 86 P HA 0.206 nan 4.420 nan 0.000 0.279 86 P C -1.076 176.353 177.300 0.216 0.000 1.239 86 P CA -0.293 62.840 63.100 0.055 0.000 0.789 86 P CB 2.109 33.903 31.700 0.156 0.000 0.933 87 V N 3.649 123.597 119.914 0.057 0.000 2.482 87 V HA 0.220 4.340 4.120 -0.000 0.000 0.295 87 V C -0.564 175.502 176.094 -0.047 0.000 1.026 87 V CA -0.521 61.845 62.300 0.111 0.000 0.856 87 V CB 1.552 33.385 31.823 0.016 0.000 1.001 87 V HN 0.648 nan 8.190 nan 0.000 0.424 88 W N 6.650 127.663 121.300 -0.479 0.000 2.365 88 W HA 0.666 5.326 4.660 -0.000 0.000 0.316 88 W C -0.841 175.334 176.519 -0.573 0.000 1.164 88 W CA -1.086 55.588 57.345 -1.118 0.000 1.204 88 W CB 0.927 29.413 29.460 -1.623 0.000 1.213 88 W HN 0.445 nan 8.180 nan 0.000 0.539 89 L N 7.133 127.683 121.223 -1.121 0.000 2.265 89 L HA 0.129 4.468 4.340 -0.000 0.000 0.288 89 L C 1.099 177.007 176.870 -1.603 0.000 1.058 89 L CA -0.699 53.540 54.840 -1.003 0.000 0.809 89 L CB 0.245 41.958 42.059 -0.577 0.000 1.179 89 L HN 0.546 nan 8.230 nan 0.000 0.429 90 N N 1.538 119.415 118.700 -1.370 0.000 2.206 90 N HA -0.132 4.608 4.740 -0.000 0.000 0.226 90 N C 0.758 175.722 175.510 -0.911 0.000 1.272 90 N CA 0.508 52.795 53.050 -1.271 0.000 0.863 90 N CB 0.472 38.589 38.487 -0.616 0.000 1.092 90 N HN 0.333 nan 8.380 nan 0.000 0.440 91 F N 0.156 119.840 119.950 -0.442 0.000 2.502 91 F HA -0.018 4.509 4.527 -0.000 0.000 0.298 91 F C 1.767 177.445 175.800 -0.203 0.000 1.111 91 F CA 0.602 58.451 58.000 -0.252 0.000 1.445 91 F CB 0.038 38.967 39.000 -0.119 0.000 1.081 91 F HN 0.419 nan 8.300 nan 0.000 0.558 92 D N -0.899 119.452 120.400 -0.082 0.000 2.339 92 D HA 0.171 4.811 4.640 -0.000 0.000 0.217 92 D C 2.074 178.291 176.300 -0.139 0.000 1.050 92 D CA 0.966 54.919 54.000 -0.079 0.000 0.856 92 D CB 0.269 41.031 40.800 -0.062 0.000 0.922 92 D HN 0.319 nan 8.370 nan 0.000 0.518 93 G N 1.009 109.669 108.800 -0.232 0.000 2.176 93 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.253 93 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.253 93 G C 0.175 174.925 174.900 -0.251 0.000 0.979 93 G CA -0.278 44.680 45.100 -0.236 0.000 0.641 93 G HN 0.175 nan 8.290 nan 0.000 0.530 94 E N 1.249 121.287 120.200 -0.270 0.000 2.313 94 E HA 0.352 4.702 4.350 -0.000 0.000 0.276 94 E C -2.386 174.045 176.600 -0.282 0.000 1.031 94 E CA -1.902 54.363 56.400 -0.226 0.000 0.857 94 E CB 0.928 30.527 29.700 -0.168 0.000 1.040 94 E HN 0.166 nan 8.360 nan 0.000 0.408 95 P HA 0.044 nan 4.420 nan 0.000 0.271 95 P C -0.700 176.537 177.300 -0.104 0.000 1.233 95 P CA 0.253 63.254 63.100 -0.165 0.000 0.764 95 P CB 0.383 32.031 31.700 -0.087 0.000 0.825 96 Q N 5.499 125.254 119.800 -0.075 0.000 2.357 96 Q HA 0.322 4.662 4.340 -0.000 0.000 0.266 96 Q C -2.433 173.736 176.000 0.281 0.000 1.021 96 Q CA -2.572 53.296 55.803 0.109 0.000 0.784 96 Q CB 1.476 30.358 28.738 0.240 0.000 1.243 96 Q HN 0.323 nan 8.270 nan 0.000 0.465 97 P HA 0.020 nan 4.420 nan 0.000 0.276 97 P C -1.264 176.197 177.300 0.269 0.000 1.243 97 P CA 0.120 63.373 63.100 0.255 0.000 0.768 97 P CB 0.594 32.384 31.700 0.151 0.000 0.856 98 Y N 3.596 124.055 120.300 0.264 0.000 2.545 98 Y HA 0.425 4.975 4.550 -0.000 0.000 0.324 98 Y C -1.500 174.529 175.900 0.216 0.000 1.220 98 Y CA -2.330 55.945 58.100 0.292 0.000 1.290 98 Y CB -0.286 38.467 38.460 0.488 0.000 1.355 98 Y HN 0.315 nan 8.280 nan 0.000 0.516 99 P HA 0.031 nan 4.420 nan 0.000 0.265 99 P C -0.721 176.699 177.300 0.199 0.000 1.193 99 P CA -0.079 63.125 63.100 0.174 0.000 0.765 99 P CB 0.187 31.969 31.700 0.137 0.000 0.823 100 T N 1.280 115.918 114.554 0.140 0.000 2.930 100 T HA 0.276 4.625 4.350 -0.000 0.000 0.306 100 T C 0.109 174.874 174.700 0.108 0.000 1.045 100 T CA -0.591 61.584 62.100 0.124 0.000 1.134 100 T CB 0.056 68.973 68.868 0.083 0.000 0.961 100 T HN 0.147 nan 8.240 nan 0.000 0.545 101 L N 4.876 126.163 121.223 0.107 0.000 2.264 101 L HA 0.389 4.729 4.340 -0.000 0.000 0.289 101 L C -2.124 174.774 176.870 0.047 0.000 1.044 101 L CA -2.538 52.349 54.840 0.078 0.000 0.807 101 L CB 1.436 43.540 42.059 0.076 0.000 1.192 101 L HN 0.477 nan 8.230 nan 0.000 0.425 102 P HA 0.070 nan 4.420 nan 0.000 0.270 102 P C -2.009 175.300 177.300 0.015 0.000 1.223 102 P CA -0.959 62.155 63.100 0.024 0.000 0.785 102 P CB 0.183 31.896 31.700 0.020 0.000 0.923 103 P HA -0.224 nan 4.420 nan 0.000 0.221 103 P C 0.972 178.271 177.300 -0.001 0.000 1.151 103 P CA 2.298 65.402 63.100 0.006 0.000 0.843 103 P CB -0.203 31.502 31.700 0.008 0.000 0.778 104 G N -3.394 105.406 108.800 -0.000 0.000 3.443 104 G HA2 0.089 4.048 3.960 -0.000 0.000 0.252 104 G HA3 0.089 4.048 3.960 -0.000 0.000 0.252 104 G C 0.255 175.153 174.900 -0.004 0.000 1.015 104 G CA 0.246 45.343 45.100 -0.004 0.000 0.891 104 G HN 0.305 nan 8.290 nan 0.000 0.510 105 T N -1.377 113.176 114.554 -0.002 0.000 2.754 105 T HA 0.616 4.966 4.350 -0.000 0.000 0.286 105 T C 0.411 175.105 174.700 -0.010 0.000 0.997 105 T CA 0.071 62.170 62.100 -0.002 0.000 0.982 105 T CB 2.079 70.950 68.868 0.006 0.000 1.027 105 T HN 0.573 nan 8.240 nan 0.000 0.529 106 G N 0.102 108.891 108.800 -0.017 0.000 2.696 106 G HA2 0.670 4.630 3.960 -0.000 0.000 0.295 106 G HA3 0.670 4.630 3.960 -0.000 0.000 0.295 106 G C -1.341 173.522 174.900 -0.062 0.000 1.398 106 G CA -1.381 43.692 45.100 -0.045 0.000 0.920 106 G HN 1.032 nan 8.290 nan 0.000 0.492 107 R N -0.042 120.397 120.500 -0.102 0.000 2.680 107 R HA 0.663 5.003 4.340 -0.000 0.000 0.269 107 R C -1.084 175.050 176.300 -0.276 0.000 1.026 107 R CA -1.092 54.925 56.100 -0.138 0.000 0.889 107 R CB 1.865 32.119 30.300 -0.077 0.000 1.241 107 R HN 0.507 nan 8.270 nan 0.000 0.463 108 R N 2.473 122.805 120.500 -0.279 0.000 2.340 108 R HA 0.354 4.694 4.340 -0.000 0.000 0.300 108 R C -0.600 175.416 176.300 -0.474 0.000 1.069 108 R CA -0.330 55.539 56.100 -0.385 0.000 0.984 108 R CB 0.688 30.811 30.300 -0.295 0.000 1.003 108 R HN 0.496 nan 8.270 nan 0.000 0.459 109 I N 3.560 123.734 120.570 -0.661 0.000 2.646 109 I HA 0.245 4.415 4.170 -0.000 0.000 0.299 109 I C -0.498 175.228 176.117 -0.652 0.000 1.036 109 I CA -0.960 59.934 61.300 -0.677 0.000 1.074 109 I CB 1.838 39.148 38.000 -1.149 0.000 1.258 109 I HN 0.721 nan 8.210 nan 0.000 0.430 110 H N 2.296 121.194 119.070 -0.286 0.000 2.519 110 H HA 0.603 5.159 4.556 -0.000 0.000 0.316 110 H C 0.051 175.197 175.328 -0.303 0.000 1.065 110 H CA 0.114 55.990 56.048 -0.286 0.000 1.264 110 H CB 1.704 31.328 29.762 -0.229 0.000 1.413 110 H HN 0.602 nan 8.280 nan 0.000 0.465 111 S N 2.487 118.003 115.700 -0.305 0.000 3.132 111 S HA 0.633 5.103 4.470 -0.000 0.000 0.322 111 S C -1.737 172.466 174.600 -0.661 0.000 1.124 111 S CA -0.550 57.509 58.200 -0.236 0.000 0.906 111 S CB 0.787 64.061 63.200 0.123 0.000 1.349 111 S HN 0.468 nan 8.310 nan 0.000 0.686 112 Y N 0.426 120.547 120.300 -0.298 0.000 2.597 112 Y HA 0.530 5.080 4.550 -0.000 0.000 0.340 112 Y C -0.009 175.812 175.900 -0.132 0.000 1.097 112 Y CA -1.029 56.906 58.100 -0.274 0.000 1.037 112 Y CB 0.963 39.162 38.460 -0.436 0.000 1.305 112 Y HN 0.546 nan 8.280 nan 0.000 0.463 113 R N 0.387 120.960 120.500 0.122 0.000 2.640 113 R HA 0.320 4.660 4.340 -0.000 0.000 0.270 113 R C 1.027 177.450 176.300 0.206 0.000 1.024 113 R CA 1.463 57.635 56.100 0.121 0.000 1.085 113 R CB -0.173 30.188 30.300 0.101 0.000 0.963 113 R HN 1.049 nan 8.270 nan 0.000 0.426 114 G N 0.667 109.578 108.800 0.185 0.000 2.253 114 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.251 114 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.251 114 G C 0.124 175.225 174.900 0.335 0.000 0.998 114 G CA -0.052 45.188 45.100 0.233 0.000 0.621 114 G HN 0.759 nan 8.290 nan 0.000 0.524 115 H N -0.626 118.567 119.070 0.206 0.000 2.671 115 H HA 0.481 5.037 4.556 -0.000 0.000 0.372 115 H C -0.375 175.038 175.328 0.141 0.000 1.227 115 H CA -0.167 56.022 56.048 0.235 0.000 1.426 115 H CB 1.066 31.056 29.762 0.379 0.000 1.480 115 H HN 0.112 nan 8.280 nan 0.000 0.611 116 L N 2.066 123.339 121.223 0.084 0.000 2.349 116 L HA 0.217 4.557 4.340 -0.000 0.000 0.278 116 L C -1.207 175.619 176.870 -0.073 0.000 0.996 116 L CA -0.033 54.818 54.840 0.018 0.000 0.825 116 L CB 0.962 42.969 42.059 -0.086 0.000 1.243 116 L HN 0.504 nan 8.230 nan 0.000 0.412 117 W N 5.236 126.619 121.300 0.139 0.000 2.706 117 W HA 0.822 5.482 4.660 -0.000 0.000 0.346 117 W C -0.688 175.771 176.519 -0.100 0.000 1.071 117 W CA -0.634 56.731 57.345 0.033 0.000 1.206 117 W CB 1.728 31.295 29.460 0.179 0.000 1.413 117 W HN 0.318 nan 8.180 nan 0.000 0.542 118 L N 1.960 123.097 121.223 -0.143 0.000 2.472 118 L HA 0.707 5.047 4.340 -0.000 0.000 0.260 118 L C -2.116 174.493 176.870 -0.435 0.000 0.963 118 L CA -0.735 54.035 54.840 -0.118 0.000 0.829 118 L CB 1.606 43.659 42.059 -0.010 0.000 1.348 118 L HN 0.373 nan 8.230 nan 0.000 0.408 119 F N 2.961 122.956 119.950 0.075 0.000 2.532 119 F HA 0.776 5.302 4.527 -0.000 0.000 0.321 119 F C 0.083 175.911 175.800 0.047 0.000 1.089 119 F CA -0.624 57.391 58.000 0.026 0.000 0.926 119 F CB 1.872 40.821 39.000 -0.085 0.000 1.168 119 F HN 0.379 nan 8.300 nan 0.000 0.459 120 R N 0.350 120.973 120.500 0.205 0.000 2.855 120 R HA 0.251 4.591 4.340 -0.000 0.000 0.266 120 R C -1.373 174.986 176.300 0.097 0.000 1.034 120 R CA -0.968 55.221 56.100 0.149 0.000 0.944 120 R CB 1.659 32.041 30.300 0.137 0.000 1.219 120 R HN 0.689 nan 8.270 nan 0.000 0.474 121 D N 0.889 121.326 120.400 0.061 0.000 2.383 121 D HA 0.081 4.721 4.640 -0.000 0.000 0.252 121 D C 0.694 176.939 176.300 -0.091 0.000 1.166 121 D CA 0.183 54.190 54.000 0.012 0.000 0.879 121 D CB 1.378 42.187 40.800 0.015 0.000 1.164 121 D HN 0.536 nan 8.370 nan 0.000 0.462 122 A N 3.374 126.155 122.820 -0.065 0.000 2.070 122 A HA -0.026 4.294 4.320 -0.000 0.000 0.220 122 A C 1.820 179.290 177.584 -0.189 0.000 1.159 122 A CA 1.522 53.493 52.037 -0.109 0.000 0.656 122 A CB -0.113 18.876 19.000 -0.018 0.000 0.800 122 A HN 0.669 nan 8.150 nan 0.000 0.453 123 G N -1.886 106.828 108.800 -0.142 0.000 2.833 123 G HA2 0.209 4.169 3.960 -0.000 0.000 0.210 123 G HA3 0.209 4.169 3.960 -0.000 0.000 0.210 123 G C 1.115 175.965 174.900 -0.084 0.000 1.139 123 G CA 1.428 46.471 45.100 -0.095 0.000 0.771 123 G HN 0.785 nan 8.290 nan 0.000 0.535 124 T N -4.301 110.175 114.554 -0.130 0.000 3.186 124 T HA 0.163 4.513 4.350 -0.000 0.000 0.292 124 T C 0.843 175.618 174.700 0.124 0.000 0.915 124 T CA 0.495 62.623 62.100 0.047 0.000 0.902 124 T CB -0.171 68.716 68.868 0.031 0.000 1.192 124 T HN 0.324 nan 8.240 nan 0.000 0.563 125 H N 1.136 120.248 119.070 0.071 0.000 3.047 125 H HA -0.099 4.457 4.556 -0.000 0.000 0.263 125 H C -0.555 174.815 175.328 0.069 0.000 1.168 125 H CA 0.837 56.930 56.048 0.074 0.000 1.152 125 H CB -2.250 27.558 29.762 0.076 0.000 1.278 125 H HN 0.477 nan 8.280 nan 0.000 0.339 126 D N 0.662 121.122 120.400 0.100 0.000 2.472 126 D HA 0.248 4.888 4.640 -0.000 0.000 0.237 126 D C 1.408 177.811 176.300 0.172 0.000 1.141 126 D CA 1.205 55.254 54.000 0.081 0.000 0.875 126 D CB 0.658 41.460 40.800 0.002 0.000 1.192 126 D HN 0.487 nan 8.370 nan 0.000 0.450 127 G N 0.942 109.872 108.800 0.217 0.000 2.527 127 G HA2 0.479 4.439 3.960 -0.000 0.000 0.248 127 G HA3 0.479 4.439 3.960 -0.000 0.000 0.248 127 G C -0.288 174.750 174.900 0.231 0.000 1.231 127 G CA -0.361 44.869 45.100 0.216 0.000 0.838 127 G HN 0.381 nan 8.290 nan 0.000 0.570 128 L N -0.088 121.232 121.223 0.163 0.000 2.327 128 L HA 0.532 4.872 4.340 -0.000 0.000 0.258 128 L C -0.225 176.689 176.870 0.074 0.000 1.024 128 L CA -0.936 53.961 54.840 0.095 0.000 0.825 128 L CB 2.146 44.262 42.059 0.095 0.000 1.386 128 L HN 0.279 nan 8.230 nan 0.000 0.417 129 L N 1.227 122.450 121.223 0.000 0.000 2.352 129 L HA 0.677 5.017 4.340 -0.000 0.000 0.269 129 L C -0.659 176.179 176.870 -0.053 0.000 1.034 129 L CA -0.893 53.948 54.840 0.002 0.000 0.806 129 L CB 2.077 44.116 42.059 -0.034 0.000 1.244 129 L HN 0.251 nan 8.230 nan 0.000 0.447 130 V N 2.554 122.459 119.914 -0.015 0.000 2.524 130 V HA 0.359 4.479 4.120 -0.000 0.000 0.297 130 V C -0.565 175.520 176.094 -0.015 0.000 1.035 130 V CA -0.408 61.815 62.300 -0.129 0.000 0.867 130 V CB 1.218 32.982 31.823 -0.099 0.000 1.004 130 V HN 0.920 nan 8.190 nan 0.000 0.426 131 N N 5.459 124.124 118.700 -0.059 0.000 2.716 131 N HA -0.194 4.546 4.740 -0.000 0.000 0.250 131 N C 0.784 176.314 175.510 0.033 0.000 1.033 131 N CA 1.365 54.422 53.050 0.010 0.000 0.727 131 N CB -0.656 37.883 38.487 0.086 0.000 0.950 131 N HN 0.926 nan 8.380 nan 0.000 0.541 132 Q N -5.894 113.910 119.800 0.005 0.000 2.963 132 Q HA -0.264 4.076 4.340 -0.000 0.000 0.171 132 Q C 0.936 176.956 176.000 0.033 0.000 1.703 132 Q CA 2.639 58.448 55.803 0.011 0.000 1.023 132 Q CB -2.028 26.720 28.738 0.016 0.000 0.933 132 Q HN 0.826 nan 8.270 nan 0.000 0.964 133 T N -0.323 114.271 114.554 0.067 0.000 2.867 133 T HA 0.447 4.797 4.350 -0.000 0.000 0.286 133 T C 1.022 175.784 174.700 0.103 0.000 1.022 133 T CA 0.567 62.718 62.100 0.085 0.000 0.933 133 T CB 0.472 69.405 68.868 0.107 0.000 1.280 133 T HN 0.044 nan 8.240 nan 0.000 0.566 134 E N -1.327 118.940 120.200 0.112 0.000 2.166 134 E HA 0.241 4.591 4.350 -0.000 0.000 0.192 134 E C -0.165 176.542 176.600 0.178 0.000 0.967 134 E CA 0.364 56.839 56.400 0.125 0.000 0.840 134 E CB 0.043 29.799 29.700 0.093 0.000 0.795 134 E HN 0.549 nan 8.360 nan 0.000 0.470 135 L N 0.630 121.965 121.223 0.187 0.000 2.362 135 L HA 0.411 4.751 4.340 -0.000 0.000 0.271 135 L C -0.976 176.092 176.870 0.329 0.000 1.002 135 L CA -1.163 53.818 54.840 0.234 0.000 0.818 135 L CB 1.711 43.854 42.059 0.141 0.000 1.298 135 L HN -0.016 nan 8.230 nan 0.000 0.420 136 F N 3.325 123.447 119.950 0.287 0.000 2.427 136 F HA 0.636 5.163 4.527 -0.000 0.000 0.346 136 F C -0.720 175.291 175.800 0.353 0.000 1.120 136 F CA -0.760 57.431 58.000 0.317 0.000 1.033 136 F CB 1.452 40.706 39.000 0.423 0.000 1.126 136 F HN 0.020 nan 8.300 nan 0.000 0.462 137 V N 7.668 127.270 119.914 -0.519 0.000 2.349 137 V HA 0.341 4.461 4.120 -0.000 0.000 0.284 137 V C -2.282 173.424 176.094 -0.647 0.000 1.014 137 V CA -1.957 60.118 62.300 -0.374 0.000 0.826 137 V CB 1.136 32.902 31.823 -0.096 0.000 1.009 137 V HN 0.663 nan 8.190 nan 0.000 0.431 138 P HA 0.133 nan 4.420 nan 0.000 0.262 138 P C 0.060 177.307 177.300 -0.089 0.000 1.182 138 P CA 0.541 63.475 63.100 -0.277 0.000 0.761 138 P CB 0.525 32.232 31.700 0.011 0.000 0.795 139 S N 3.197 118.882 115.700 -0.025 0.000 2.776 139 S HA 0.442 4.912 4.470 -0.000 0.000 0.306 139 S C -0.130 174.491 174.600 0.034 0.000 1.114 139 S CA -0.980 57.230 58.200 0.017 0.000 0.973 139 S CB 0.124 63.342 63.200 0.030 0.000 1.250 139 S HN 0.280 nan 8.310 nan 0.000 0.549 140 L N 2.879 124.124 121.223 0.037 0.000 2.825 140 L HA 0.065 4.405 4.340 -0.000 0.000 0.278 140 L C 1.345 178.235 176.870 0.033 0.000 1.125 140 L CA 0.392 55.253 54.840 0.034 0.000 1.023 140 L CB -1.441 40.639 42.059 0.034 0.000 1.377 140 L HN 0.817 nan 8.230 nan 0.000 0.471 141 N N 3.357 122.071 118.700 0.023 0.000 2.093 141 N HA -0.101 4.639 4.740 -0.000 0.000 0.191 141 N C 0.033 175.553 175.510 0.016 0.000 1.062 141 N CA 0.925 53.985 53.050 0.017 0.000 0.854 141 N CB 0.099 38.582 38.487 -0.007 0.000 1.043 141 N HN 0.388 nan 8.380 nan 0.000 0.438 142 V N 3.525 123.445 119.914 0.011 0.000 2.938 142 V HA -0.141 3.979 4.120 -0.000 0.000 0.284 142 V C -0.550 175.553 176.094 0.015 0.000 1.027 142 V CA 1.372 63.679 62.300 0.011 0.000 1.208 142 V CB -1.362 30.468 31.823 0.012 0.000 0.806 142 V HN 0.715 nan 8.190 nan 0.000 0.445 143 D N 3.471 123.879 120.400 0.014 0.000 3.351 143 D HA 0.028 4.667 4.640 -0.000 0.000 0.108 143 D C 0.231 176.542 176.300 0.018 0.000 0.777 143 D CA 0.444 54.453 54.000 0.015 0.000 1.872 143 D CB -1.092 39.718 40.800 0.017 0.000 0.405 143 D HN 1.396 nan 8.370 nan 0.000 0.834 144 G N 1.075 109.884 108.800 0.016 0.000 2.176 144 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.232 144 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.232 144 G C 0.975 175.890 174.900 0.025 0.000 0.986 144 G CA 1.183 46.294 45.100 0.019 0.000 0.643 144 G HN 0.714 nan 8.290 nan 0.000 0.522 145 Q N -0.437 119.374 119.800 0.018 0.000 2.525 145 Q HA -0.259 4.081 4.340 -0.000 0.000 0.429 145 Q C -1.552 174.456 176.000 0.012 0.000 1.198 145 Q CA 2.460 58.269 55.803 0.011 0.000 0.960 145 Q CB -2.689 26.047 28.738 -0.003 0.000 1.570 145 Q HN 0.625 nan 8.270 nan 0.000 1.009 146 P HA 0.014 nan 4.420 nan 0.000 0.262 146 P C -0.542 176.798 177.300 0.066 0.000 1.199 146 P CA 0.716 63.812 63.100 -0.006 0.000 0.763 146 P CB 0.165 31.849 31.700 -0.027 0.000 0.790 147 I N 4.801 125.405 120.570 0.056 0.000 2.395 147 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 147 I C 0.799 176.978 176.117 0.104 0.000 1.023 147 I CA -0.653 60.741 61.300 0.156 0.000 1.350 147 I CB -0.426 37.719 38.000 0.242 0.000 1.409 147 I HN 0.256 nan 8.210 nan 0.000 0.507 148 F N 4.442 124.396 119.950 0.006 0.000 2.410 148 F HA 0.474 5.001 4.527 -0.000 0.000 0.348 148 F C 0.569 176.233 175.800 -0.227 0.000 1.106 148 F CA -0.307 57.638 58.000 -0.092 0.000 1.163 148 F CB 1.344 40.298 39.000 -0.076 0.000 1.129 148 F HN 0.536 nan 8.300 nan 0.000 0.516 149 A N 5.440 128.010 122.820 -0.418 0.000 2.399 149 A HA 0.376 4.696 4.320 -0.000 0.000 0.327 149 A C -0.701 176.612 177.584 -0.453 0.000 1.367 149 A CA -0.821 50.798 52.037 -0.698 0.000 0.842 149 A CB -0.203 18.131 19.000 -1.111 0.000 1.142 149 A HN 0.665 nan 8.150 nan 0.000 0.495 150 N N 2.424 120.982 118.700 -0.236 0.000 2.401 150 N HA 0.247 4.987 4.740 -0.000 0.000 0.255 150 N C -0.658 174.679 175.510 -0.288 0.000 1.110 150 N CA 0.288 53.240 53.050 -0.162 0.000 0.949 150 N CB 1.162 39.622 38.487 -0.045 0.000 1.110 150 N HN 0.568 nan 8.380 nan 0.000 0.490 151 I N 1.912 122.273 120.570 -0.349 0.000 2.304 151 I HA 0.165 4.335 4.170 -0.000 0.000 0.291 151 I C 0.745 176.743 176.117 -0.198 0.000 1.018 151 I CA -0.317 60.758 61.300 -0.375 0.000 1.260 151 I CB 0.922 38.615 38.000 -0.511 0.000 1.390 151 I HN 0.391 nan 8.210 nan 0.000 0.475 152 T N 3.883 118.347 114.554 -0.150 0.000 2.896 152 T HA 0.627 4.977 4.350 -0.000 0.000 0.297 152 T C -0.401 174.237 174.700 -0.103 0.000 1.108 152 T CA -0.962 61.074 62.100 -0.107 0.000 1.004 152 T CB 1.368 70.179 68.868 -0.095 0.000 1.159 152 T HN 0.270 nan 8.240 nan 0.000 0.499 153 L N 2.949 124.108 121.223 -0.107 0.000 2.439 153 L HA 0.425 4.765 4.340 -0.000 0.000 0.269 153 L C -1.539 175.174 176.870 -0.262 0.000 1.179 153 L CA -1.752 52.985 54.840 -0.172 0.000 0.828 153 L CB 0.527 42.497 42.059 -0.149 0.000 1.106 153 L HN 0.599 nan 8.230 nan 0.000 0.467 154 P HA 0.148 nan 4.420 nan 0.000 0.284 154 P C -0.842 176.187 177.300 -0.451 0.000 1.292 154 P CA -0.483 62.392 63.100 -0.376 0.000 0.800 154 P CB 1.277 32.760 31.700 -0.361 0.000 1.188 155 V N 1.364 121.121 119.914 -0.262 0.000 2.276 155 V HA 0.064 4.184 4.120 -0.000 0.000 0.249 155 V C 0.167 176.182 176.094 -0.133 0.000 1.160 155 V CA -0.183 62.012 62.300 -0.174 0.000 1.042 155 V CB -2.141 29.635 31.823 -0.078 0.000 1.224 155 V HN 0.307 nan 8.190 nan 0.000 0.496 156 Y N 2.491 122.791 120.300 0.000 0.000 2.607 156 Y HA 0.158 4.708 4.550 -0.000 0.000 0.348 156 Y C 1.633 177.531 175.900 -0.004 0.000 1.261 156 Y CA 0.051 58.151 58.100 -0.000 0.000 1.480 156 Y CB 0.136 38.595 38.460 -0.003 0.000 1.358 156 Y HN 0.666 nan 8.280 nan 0.000 0.630 157 T N -0.468 114.196 114.554 0.183 0.000 2.868 157 T HA 0.184 4.534 4.350 -0.000 0.000 0.292 157 T C 0.999 175.745 174.700 0.077 0.000 1.028 157 T CA -0.826 61.328 62.100 0.090 0.000 1.059 157 T CB 0.828 69.731 68.868 0.059 0.000 0.991 157 T HN 0.600 nan 8.240 nan 0.000 0.531 158 L N 0.939 122.187 121.223 0.042 0.000 2.083 158 L HA 0.049 4.389 4.340 -0.000 0.000 0.209 158 L C 2.599 179.470 176.870 0.003 0.000 1.083 158 L CA 1.886 56.741 54.840 0.024 0.000 0.752 158 L CB -0.945 41.121 42.059 0.012 0.000 0.899 158 L HN 0.924 nan 8.230 nan 0.000 0.433 159 K N -0.642 119.756 120.400 -0.003 0.000 2.002 159 K HA -0.272 4.048 4.320 -0.000 0.000 0.209 159 K C 2.147 178.722 176.600 -0.041 0.000 1.048 159 K CA 1.762 58.034 56.287 -0.024 0.000 0.930 159 K CB -0.205 32.283 32.500 -0.020 0.000 0.714 159 K HN 0.282 nan 8.250 nan 0.000 0.438 160 E N 0.818 121.001 120.200 -0.029 0.000 2.085 160 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 160 E C 1.995 178.515 176.600 -0.134 0.000 0.994 160 E CA 1.359 57.715 56.400 -0.074 0.000 0.801 160 E CB -0.159 29.521 29.700 -0.033 0.000 0.743 160 E HN 0.181 nan 8.360 nan 0.000 0.453 161 R N -0.306 120.153 120.500 -0.068 0.000 2.091 161 R HA -0.076 4.264 4.340 -0.000 0.000 0.238 161 R C 2.287 178.537 176.300 -0.083 0.000 1.136 161 R CA 1.824 57.880 56.100 -0.074 0.000 0.959 161 R CB -1.051 29.265 30.300 0.026 0.000 0.856 161 R HN 0.342 nan 8.270 nan 0.000 0.437 162 C N -0.260 119.000 119.300 -0.066 0.000 2.446 162 C HA 0.055 4.515 4.460 -0.000 0.000 0.277 162 C C 2.541 177.470 174.990 -0.103 0.000 1.275 162 C CA 0.379 59.354 59.018 -0.070 0.000 1.727 162 C CB -1.042 26.663 27.740 -0.059 0.000 2.010 162 C HN 0.473 nan 8.230 nan 0.000 0.486 163 L N 0.490 121.639 121.223 -0.123 0.000 2.079 163 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 163 L C 2.776 179.539 176.870 -0.178 0.000 1.081 163 L CA 1.572 56.315 54.840 -0.162 0.000 0.752 163 L CB -0.729 41.234 42.059 -0.160 0.000 0.896 163 L HN 0.476 nan 8.230 nan 0.000 0.433 164 Q N -0.738 118.956 119.800 -0.176 0.000 2.084 164 Q HA -0.172 4.167 4.340 -0.000 0.000 0.202 164 Q C 2.351 178.284 176.000 -0.112 0.000 0.978 164 Q CA 1.541 57.242 55.803 -0.170 0.000 0.844 164 Q CB -0.125 28.479 28.738 -0.223 0.000 0.898 164 Q HN 0.360 nan 8.270 nan 0.000 0.426 165 V N -0.040 119.819 119.914 -0.092 0.000 2.358 165 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 165 V C 2.178 178.239 176.094 -0.054 0.000 1.047 165 V CA 1.263 63.529 62.300 -0.057 0.000 1.035 165 V CB -0.385 31.412 31.823 -0.043 0.000 0.658 165 V HN 0.177 nan 8.190 nan 0.000 0.452 166 V N 0.036 119.900 119.914 -0.083 0.000 2.307 166 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 166 V C 2.591 178.638 176.094 -0.078 0.000 1.045 166 V CA 2.071 64.319 62.300 -0.086 0.000 1.024 166 V CB -0.803 30.938 31.823 -0.137 0.000 0.651 166 V HN 0.452 nan 8.190 nan 0.000 0.449 167 R N 1.083 121.508 120.500 -0.125 0.000 2.103 167 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 167 R C 2.494 178.836 176.300 0.071 0.000 1.142 167 R CA 1.819 57.899 56.100 -0.034 0.000 0.960 167 R CB -0.658 29.580 30.300 -0.103 0.000 0.858 167 R HN 0.693 nan 8.270 nan 0.000 0.439 168 S N 0.074 115.785 115.700 0.019 0.000 2.507 168 S HA -0.027 4.443 4.470 -0.000 0.000 0.235 168 S C 1.748 176.375 174.600 0.046 0.000 0.988 168 S CA 0.775 58.996 58.200 0.035 0.000 0.944 168 S CB -0.069 63.136 63.200 0.009 0.000 0.762 168 S HN 0.253 nan 8.310 nan 0.000 0.526 169 L N 0.111 121.362 121.223 0.047 0.000 2.467 169 L HA 0.454 4.794 4.340 -0.000 0.000 0.213 169 L C 0.828 177.748 176.870 0.083 0.000 1.053 169 L CA 0.034 54.904 54.840 0.050 0.000 0.847 169 L CB 0.362 42.438 42.059 0.029 0.000 1.075 169 L HN 0.278 nan 8.230 nan 0.000 0.479 170 V N 1.254 121.248 119.914 0.132 0.000 2.532 170 V HA 0.283 4.403 4.120 -0.000 0.000 0.295 170 V C -0.164 176.094 176.094 0.273 0.000 1.041 170 V CA -0.804 61.616 62.300 0.200 0.000 0.926 170 V CB 1.619 33.587 31.823 0.242 0.000 0.992 170 V HN 0.123 nan 8.190 nan 0.000 0.457 171 K N 6.503 126.986 120.400 0.140 0.000 2.382 171 K HA 0.227 4.547 4.320 -0.000 0.000 0.275 171 K C -1.871 174.628 176.600 -0.168 0.000 1.009 171 K CA -1.148 55.157 56.287 0.030 0.000 0.970 171 K CB 0.722 33.219 32.500 -0.006 0.000 0.934 171 K HN 0.473 nan 8.250 nan 0.000 0.479 172 P HA -0.253 nan 4.420 nan 0.000 0.217 172 P C 0.570 177.486 177.300 -0.640 0.000 1.148 172 P CA 1.365 63.907 63.100 -0.929 0.000 0.828 172 P CB 0.106 31.530 31.700 -0.460 0.000 0.783 173 E N -0.837 119.178 120.200 -0.308 0.000 2.418 173 E HA -0.108 4.242 4.350 -0.000 0.000 0.197 173 E C 0.975 177.498 176.600 -0.128 0.000 1.026 173 E CA 0.869 57.159 56.400 -0.184 0.000 0.862 173 E CB -0.860 28.773 29.700 -0.112 0.000 0.799 173 E HN 0.419 nan 8.360 nan 0.000 0.518 174 N N -0.711 117.926 118.700 -0.106 0.000 2.187 174 N HA 0.053 4.793 4.740 -0.000 0.000 0.212 174 N C 0.301 175.909 175.510 0.163 0.000 1.152 174 N CA -0.286 52.777 53.050 0.023 0.000 0.872 174 N CB 0.283 38.804 38.487 0.058 0.000 1.025 174 N HN 0.036 nan 8.380 nan 0.000 0.514 175 Y N 1.525 121.839 120.300 0.023 0.000 2.207 175 Y HA -0.035 4.515 4.550 -0.000 0.000 0.287 175 Y C 2.179 178.106 175.900 0.044 0.000 1.156 175 Y CA 0.771 58.912 58.100 0.069 0.000 1.182 175 Y CB -0.219 38.289 38.460 0.081 0.000 0.979 175 Y HN 0.010 nan 8.280 nan 0.000 0.521 176 R N 0.589 121.087 120.500 -0.004 0.000 2.328 176 R HA -0.067 4.273 4.340 -0.000 0.000 0.207 176 R C 1.635 177.915 176.300 -0.033 0.000 1.056 176 R CA 0.523 56.440 56.100 -0.304 0.000 1.016 176 R CB -0.299 29.816 30.300 -0.309 0.000 0.872 176 R HN 0.445 nan 8.270 nan 0.000 0.471 177 R N -0.179 120.374 120.500 0.088 0.000 2.334 177 R HA 0.231 4.570 4.340 -0.000 0.000 0.216 177 R C 0.389 176.783 176.300 0.156 0.000 0.905 177 R CA -0.094 56.069 56.100 0.104 0.000 1.064 177 R CB 0.294 30.635 30.300 0.069 0.000 1.046 177 R HN 0.026 nan 8.270 nan 0.000 0.508 178 L N 1.229 122.599 121.223 0.244 0.000 2.417 178 L HA 0.078 4.418 4.340 -0.000 0.000 0.268 178 L C 0.307 177.282 176.870 0.175 0.000 1.158 178 L CA -0.234 54.722 54.840 0.193 0.000 0.819 178 L CB 0.674 42.845 42.059 0.187 0.000 1.112 178 L HN -0.100 nan 8.230 nan 0.000 0.458 179 D N 3.866 124.306 120.400 0.067 0.000 2.713 179 D HA 0.321 4.961 4.640 -0.000 0.000 0.229 179 D C -0.442 175.816 176.300 -0.070 0.000 1.136 179 D CA -0.088 53.926 54.000 0.024 0.000 1.010 179 D CB -0.192 40.619 40.800 0.018 0.000 1.084 179 D HN 0.328 nan 8.370 nan 0.000 0.495 180 I N -2.164 118.284 120.570 -0.203 0.000 3.145 180 I HA 0.535 4.705 4.170 -0.000 0.000 0.313 180 I C -0.055 175.747 176.117 -0.525 0.000 1.122 180 I CA -1.436 59.661 61.300 -0.338 0.000 0.987 180 I CB 1.342 39.129 38.000 -0.356 0.000 1.236 180 I HN -0.328 nan 8.210 nan 0.000 0.453 181 V N 2.199 121.898 119.914 -0.359 0.000 3.209 181 V HA -0.043 4.077 4.120 -0.000 0.000 0.305 181 V C 1.699 177.545 176.094 -0.414 0.000 1.127 181 V CA 0.246 62.381 62.300 -0.276 0.000 1.235 181 V CB 0.271 31.998 31.823 -0.159 0.000 0.987 181 V HN 0.872 nan 8.190 nan 0.000 0.499 182 R N 2.527 122.946 120.500 -0.135 0.000 2.120 182 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 182 R C 2.389 178.742 176.300 0.088 0.000 1.123 182 R CA 1.889 58.057 56.100 0.114 0.000 0.975 182 R CB -0.712 29.683 30.300 0.159 0.000 0.866 182 R HN 0.954 nan 8.270 nan 0.000 0.446 183 S N -0.483 115.215 115.700 -0.003 0.000 2.402 183 S HA -0.065 4.405 4.470 -0.000 0.000 0.229 183 S C 1.934 176.530 174.600 -0.006 0.000 1.021 183 S CA 0.941 59.148 58.200 0.011 0.000 0.974 183 S CB -0.355 62.840 63.200 -0.007 0.000 0.800 183 S HN 0.359 nan 8.310 nan 0.000 0.484 184 L N -0.666 120.506 121.223 -0.086 0.000 2.291 184 L HA 0.041 4.381 4.340 -0.000 0.000 0.214 184 L C 2.335 179.189 176.870 -0.026 0.000 1.120 184 L CA 0.821 55.603 54.840 -0.097 0.000 0.799 184 L CB -0.575 41.381 42.059 -0.172 0.000 0.925 184 L HN 0.247 nan 8.230 nan 0.000 0.446 185 Y N 0.603 120.900 120.300 -0.005 0.000 2.181 185 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 185 Y C 2.592 178.522 175.900 0.050 0.000 1.146 185 Y CA 1.112 59.228 58.100 0.027 0.000 1.164 185 Y CB -0.440 38.050 38.460 0.051 0.000 0.982 185 Y HN 0.143 nan 8.280 nan 0.000 0.515 186 E N 0.070 120.400 120.200 0.216 0.000 2.051 186 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 186 E C 1.834 178.494 176.600 0.100 0.000 0.991 186 E CA 1.539 58.022 56.400 0.138 0.000 0.799 186 E CB -0.177 29.581 29.700 0.096 0.000 0.748 186 E HN 0.368 nan 8.360 nan 0.000 0.449 187 D N 0.031 120.464 120.400 0.055 0.000 2.178 187 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 187 D C 1.995 178.285 176.300 -0.016 0.000 0.980 187 D CA 0.751 54.758 54.000 0.012 0.000 0.842 187 D CB -0.081 40.706 40.800 -0.022 0.000 0.948 187 D HN 0.224 nan 8.370 nan 0.000 0.472 188 L N 0.736 121.940 121.223 -0.032 0.000 2.044 188 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 188 L C 2.228 179.142 176.870 0.073 0.000 1.075 188 L CA 1.093 55.839 54.840 -0.158 0.000 0.747 188 L CB -0.215 41.592 42.059 -0.419 0.000 0.903 188 L HN -0.047 nan 8.230 nan 0.000 0.435 189 E N -0.675 119.705 120.200 0.300 0.000 2.347 189 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 189 E C 0.267 177.105 176.600 0.397 0.000 1.008 189 E CA 0.372 57.046 56.400 0.458 0.000 0.852 189 E CB -0.068 29.810 29.700 0.297 0.000 0.783 189 E HN 0.272 nan 8.360 nan 0.000 0.505 190 D N 0.778 121.316 120.400 0.230 0.000 2.619 190 D HA 0.011 4.651 4.640 -0.000 0.000 0.224 190 D C -0.695 175.702 176.300 0.161 0.000 1.133 190 D CA -0.225 53.877 54.000 0.171 0.000 1.017 190 D CB -0.337 40.516 40.800 0.088 0.000 1.077 190 D HN -0.006 nan 8.370 nan 0.000 0.503 191 H N 1.105 120.207 119.070 0.054 0.000 2.929 191 H HA 0.153 4.708 4.556 -0.000 0.000 0.358 191 H C -1.804 173.542 175.328 0.030 0.000 1.111 191 H CA -0.956 55.121 56.048 0.048 0.000 1.409 191 H CB -0.223 29.571 29.762 0.054 0.000 1.373 191 H HN 0.307 nan 8.280 nan 0.000 0.610 192 P HA 0.032 nan 4.420 nan 0.000 0.268 192 P C -0.288 177.072 177.300 0.101 0.000 1.204 192 P CA 0.162 63.319 63.100 0.095 0.000 0.768 192 P CB 0.533 32.290 31.700 0.096 0.000 0.842 193 N N 2.082 120.820 118.700 0.063 0.000 2.369 193 N HA 0.092 4.832 4.740 -0.000 0.000 0.287 193 N C 0.546 176.068 175.510 0.020 0.000 1.067 193 N CA -0.384 52.672 53.050 0.010 0.000 0.888 193 N CB 1.884 40.372 38.487 0.002 0.000 1.616 193 N HN -0.107 nan 8.380 nan 0.000 0.482 194 V N 2.825 122.744 119.914 0.008 0.000 2.358 194 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 194 V C 2.346 178.436 176.094 -0.007 0.000 1.047 194 V CA 1.655 63.966 62.300 0.018 0.000 1.035 194 V CB -0.486 31.351 31.823 0.024 0.000 0.658 194 V HN 0.670 nan 8.190 nan 0.000 0.452 195 Q N 0.556 120.341 119.800 -0.025 0.000 2.119 195 Q HA -0.188 4.152 4.340 -0.000 0.000 0.201 195 Q C 2.124 178.113 176.000 -0.019 0.000 0.972 195 Q CA 1.711 57.495 55.803 -0.031 0.000 0.847 195 Q CB -0.311 28.404 28.738 -0.040 0.000 0.903 195 Q HN 0.477 nan 8.270 nan 0.000 0.433 196 K N 0.397 120.792 120.400 -0.009 0.000 2.057 196 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 196 K C 1.325 177.930 176.600 0.008 0.000 1.049 196 K CA 1.800 58.087 56.287 0.001 0.000 0.931 196 K CB -0.341 32.165 32.500 0.010 0.000 0.714 196 K HN 0.265 nan 8.250 nan 0.000 0.440 197 D N -0.046 120.364 120.400 0.016 0.000 2.178 197 D HA -0.104 4.535 4.640 -0.000 0.000 0.202 197 D C 1.838 178.146 176.300 0.013 0.000 0.974 197 D CA 0.775 54.789 54.000 0.024 0.000 0.841 197 D CB -0.010 40.814 40.800 0.040 0.000 0.953 197 D HN 0.181 nan 8.370 nan 0.000 0.478 198 L N 0.626 121.848 121.223 -0.002 0.000 2.027 198 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 198 L C 2.277 179.139 176.870 -0.013 0.000 1.074 198 L CA 1.119 55.949 54.840 -0.015 0.000 0.745 198 L CB -0.316 41.720 42.059 -0.037 0.000 0.898 198 L HN -0.020 nan 8.230 nan 0.000 0.433 199 E N -0.474 119.718 120.200 -0.013 0.000 2.160 199 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 199 E C 2.346 178.945 176.600 -0.003 0.000 0.991 199 E CA 0.746 57.139 56.400 -0.011 0.000 0.810 199 E CB 0.075 29.770 29.700 -0.010 0.000 0.742 199 E HN 0.314 nan 8.360 nan 0.000 0.466 200 R N 0.470 120.973 120.500 0.004 0.000 2.061 200 R HA -0.071 4.269 4.340 -0.000 0.000 0.230 200 R C 2.521 178.827 176.300 0.011 0.000 1.140 200 R CA 0.880 56.986 56.100 0.010 0.000 0.940 200 R CB -0.945 29.366 30.300 0.018 0.000 0.839 200 R HN 0.238 nan 8.270 nan 0.000 0.429 201 L N 0.517 121.748 121.223 0.012 0.000 2.012 201 L HA -0.212 4.127 4.340 -0.000 0.000 0.210 201 L C 2.513 179.387 176.870 0.007 0.000 1.073 201 L CA 1.822 56.670 54.840 0.013 0.000 0.748 201 L CB -0.914 41.154 42.059 0.015 0.000 0.891 201 L HN 0.243 nan 8.230 nan 0.000 0.431 202 T N -0.963 113.591 114.554 -0.001 0.000 2.652 202 T HA -0.281 4.069 4.350 -0.000 0.000 0.267 202 T C 1.737 176.436 174.700 -0.001 0.000 1.039 202 T CA 1.697 63.794 62.100 -0.005 0.000 1.153 202 T CB -0.553 68.308 68.868 -0.013 0.000 0.863 202 T HN 0.535 nan 8.240 nan 0.000 0.428 203 Q N 1.467 121.267 119.800 0.000 0.000 2.383 203 Q HA 0.506 4.846 4.340 -0.000 0.000 0.210 203 Q C 0.351 176.354 176.000 0.006 0.000 0.891 203 Q CA 0.854 56.658 55.803 0.002 0.000 0.985 203 Q CB -1.584 27.156 28.738 0.002 0.000 1.409 203 Q HN 0.858 nan 8.270 nan 0.000 0.391 204 E N 0.000 120.204 120.200 0.007 0.000 2.725 204 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 204 E CA 0.000 56.406 56.400 0.009 0.000 0.976 204 E CB 0.000 29.708 29.700 0.013 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440