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 2gid_1_A DATA FIRST_RESID 60 DATA SEQUENCE SLAQQRARRA QLPPAFDVVH WNDEDISRGH LLRVLHRDTF VVLDYHRQAR DATA SEQUENCE XLTEEGNKAE RVVSVXLPAV YTARFLAVLE GRSEKVEVHS RYTNATFTPN DATA SEQUENCE PAAPYTFTLK CTSTRPXXXX XXXXXXXXDE TFEWTVEFDV AESLXLQRFL DATA SEQUENCE TQALHYNTGF AR 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 60 S HA 0.000 nan 4.470 nan 0.000 0.327 60 S C 0.000 174.602 174.600 0.004 0.000 1.055 60 S CA 0.000 58.202 58.200 0.003 0.000 1.107 60 S CB 0.000 63.202 63.200 0.002 0.000 0.593 61 L N 1.467 122.692 121.223 0.004 0.000 2.609 61 L HA 0.606 4.946 4.340 -0.000 0.000 0.230 61 L C 2.660 179.533 176.870 0.004 0.000 1.064 61 L CA 1.250 56.093 54.840 0.004 0.000 0.873 61 L CB -1.518 40.544 42.059 0.004 0.000 1.139 61 L HN 0.467 nan 8.230 nan 0.000 0.490 62 A N 1.334 124.156 122.820 0.004 0.000 1.855 62 A HA -0.221 4.099 4.320 -0.000 0.000 0.215 62 A C 2.087 179.674 177.584 0.005 0.000 1.191 62 A CA 1.697 53.737 52.037 0.004 0.000 0.613 62 A CB -0.498 18.505 19.000 0.004 0.000 0.829 62 A HN 0.512 nan 8.150 nan 0.000 0.442 63 Q N 0.066 119.869 119.800 0.005 0.000 2.437 63 Q HA -0.099 4.241 4.340 -0.000 0.000 0.210 63 Q C 1.334 177.338 176.000 0.006 0.000 0.972 63 Q CA 1.482 57.288 55.803 0.005 0.000 0.903 63 Q CB -0.587 28.154 28.738 0.005 0.000 0.967 63 Q HN 0.729 nan 8.270 nan 0.000 0.486 64 Q N 0.424 120.227 119.800 0.006 0.000 2.945 64 Q HA 0.141 4.481 4.340 -0.000 0.000 0.323 64 Q C -0.108 175.896 176.000 0.007 0.000 1.188 64 Q CA -0.037 55.770 55.803 0.006 0.000 0.929 64 Q CB 0.113 28.855 28.738 0.006 0.000 1.531 64 Q HN 0.416 nan 8.270 nan 0.000 0.444 65 R N -1.666 118.838 120.500 0.007 0.000 4.548 65 R HA 0.186 4.526 4.340 -0.000 0.000 0.077 65 R C 1.613 177.917 176.300 0.007 0.000 0.695 65 R CA 0.599 56.703 56.100 0.007 0.000 1.570 65 R CB -0.512 29.792 30.300 0.006 0.000 1.517 65 R HN 0.167 nan 8.270 nan 0.000 0.411 66 A N 1.530 124.354 122.820 0.006 0.000 2.067 66 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 66 A C 1.966 179.555 177.584 0.008 0.000 1.158 66 A CA 1.488 53.529 52.037 0.007 0.000 0.661 66 A CB -0.352 18.652 19.000 0.006 0.000 0.801 66 A HN 0.207 nan 8.150 nan 0.000 0.452 67 R N -0.694 119.811 120.500 0.008 0.000 2.057 67 R HA -0.038 4.302 4.340 -0.000 0.000 0.224 67 R C 2.465 178.772 176.300 0.012 0.000 1.136 67 R CA 0.909 57.015 56.100 0.010 0.000 0.968 67 R CB -0.350 29.956 30.300 0.009 0.000 0.863 67 R HN 0.396 nan 8.270 nan 0.000 0.433 68 R N 0.995 121.501 120.500 0.011 0.000 2.096 68 R HA -0.153 4.187 4.340 -0.000 0.000 0.240 68 R C 1.887 178.194 176.300 0.012 0.000 1.139 68 R CA 1.977 58.085 56.100 0.012 0.000 0.952 68 R CB -0.685 29.622 30.300 0.011 0.000 0.854 68 R HN 0.351 nan 8.270 nan 0.000 0.436 69 A N 1.130 123.955 122.820 0.008 0.000 1.948 69 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 69 A C 1.343 178.931 177.584 0.008 0.000 1.177 69 A CA 1.403 53.442 52.037 0.004 0.000 0.636 69 A CB -0.361 18.640 19.000 0.001 0.000 0.815 69 A HN 0.573 nan 8.150 nan 0.000 0.449 70 Q N -0.385 119.423 119.800 0.013 0.000 3.181 70 Q HA 0.448 4.788 4.340 -0.000 0.000 0.293 70 Q C -1.717 174.298 176.000 0.025 0.000 1.406 70 Q CA -0.144 55.669 55.803 0.018 0.000 1.026 70 Q CB 0.054 28.802 28.738 0.017 0.000 1.630 70 Q HN 0.343 nan 8.270 nan 0.000 0.553 71 L N 0.864 122.105 121.223 0.030 0.000 2.472 71 L HA 0.503 4.843 4.340 -0.000 0.000 0.260 71 L C -2.442 174.463 176.870 0.058 0.000 0.963 71 L CA -2.079 52.786 54.840 0.041 0.000 0.829 71 L CB 1.539 43.621 42.059 0.037 0.000 1.348 71 L HN 0.132 nan 8.230 nan 0.000 0.408 72 P HA 0.357 nan 4.420 nan 0.000 0.275 72 P C -2.530 174.858 177.300 0.147 0.000 1.227 72 P CA -1.125 62.047 63.100 0.121 0.000 0.781 72 P CB -0.013 31.770 31.700 0.138 0.000 0.906 73 P HA 0.299 nan 4.420 nan 0.000 0.266 73 P C -0.654 176.903 177.300 0.429 0.000 1.195 73 P CA 0.552 63.785 63.100 0.220 0.000 0.768 73 P CB 0.494 32.253 31.700 0.098 0.000 0.838 74 A N 2.166 125.234 122.820 0.414 0.000 2.806 74 A HA 0.889 5.209 4.320 -0.000 0.000 0.310 74 A C -1.646 176.161 177.584 0.371 0.000 1.169 74 A CA -0.398 51.837 52.037 0.331 0.000 0.621 74 A CB 0.795 19.846 19.000 0.086 0.000 1.412 74 A HN 0.523 nan 8.150 nan 0.000 0.576 75 F N -1.316 118.583 119.950 -0.084 0.000 2.804 75 F HA 0.610 5.137 4.527 -0.000 0.000 0.320 75 F C -2.540 173.153 175.800 -0.177 0.000 1.135 75 F CA -0.928 57.016 58.000 -0.093 0.000 0.947 75 F CB 0.790 39.762 39.000 -0.047 0.000 1.260 75 F HN 0.407 nan 8.300 nan 0.000 0.447 76 D N 2.623 122.810 120.400 -0.355 0.000 2.505 76 D HA 0.493 5.133 4.640 -0.000 0.000 0.249 76 D C -0.913 175.081 176.300 -0.511 0.000 1.082 76 D CA -0.473 53.199 54.000 -0.547 0.000 0.839 76 D CB 2.890 43.443 40.800 -0.413 0.000 1.317 76 D HN 0.522 nan 8.370 nan 0.000 0.497 77 V N 1.937 121.464 119.914 -0.645 0.000 2.406 77 V HA 0.253 4.373 4.120 -0.000 0.000 0.272 77 V C 0.109 175.738 176.094 -0.775 0.000 1.043 77 V CA -0.522 61.395 62.300 -0.637 0.000 0.915 77 V CB 1.390 32.793 31.823 -0.700 0.000 0.988 77 V HN 0.310 nan 8.190 nan 0.000 0.466 78 V N 5.419 124.813 119.914 -0.865 0.000 2.378 78 V HA 0.450 4.570 4.120 -0.000 0.000 0.288 78 V C -0.300 175.182 176.094 -1.020 0.000 1.016 78 V CA -0.618 61.065 62.300 -1.028 0.000 0.840 78 V CB 1.232 32.509 31.823 -0.909 0.000 0.994 78 V HN 0.851 nan 8.190 nan 0.000 0.431 79 H N 3.264 121.883 119.070 -0.753 0.000 2.336 79 H HA 0.239 4.795 4.556 -0.000 0.000 0.230 79 H C -0.744 174.424 175.328 -0.267 0.000 1.426 79 H CA -0.755 54.980 56.048 -0.522 0.000 1.359 79 H CB 0.335 29.663 29.762 -0.724 0.000 1.555 79 H HN 0.704 nan 8.280 nan 0.000 0.512 80 W N 1.735 122.968 121.300 -0.112 0.000 2.356 80 W HA 0.169 4.829 4.660 -0.000 0.000 0.311 80 W C 0.751 177.243 176.519 -0.044 0.000 1.328 80 W CA -0.499 56.795 57.345 -0.084 0.000 1.251 80 W CB 0.649 30.063 29.460 -0.076 0.000 1.280 80 W HN 0.307 nan 8.180 nan 0.000 0.524 81 N N 2.686 121.520 118.700 0.223 0.000 2.437 81 N HA 0.016 4.756 4.740 -0.000 0.000 0.259 81 N C -0.055 175.498 175.510 0.072 0.000 0.983 81 N CA -0.398 52.724 53.050 0.120 0.000 0.937 81 N CB 0.832 39.380 38.487 0.101 0.000 1.122 81 N HN 0.445 nan 8.380 nan 0.000 0.499 82 D N 2.618 123.052 120.400 0.057 0.000 2.371 82 D HA -0.062 4.578 4.640 -0.000 0.000 0.221 82 D C 0.636 176.943 176.300 0.012 0.000 0.986 82 D CA 1.088 55.101 54.000 0.021 0.000 0.899 82 D CB 0.490 41.304 40.800 0.023 0.000 0.902 82 D HN 0.647 nan 8.370 nan 0.000 0.530 83 E N -0.340 119.874 120.200 0.024 0.000 2.175 83 E HA 0.050 4.400 4.350 -0.000 0.000 0.195 83 E C 0.329 176.941 176.600 0.020 0.000 0.934 83 E CA 0.277 56.689 56.400 0.019 0.000 0.870 83 E CB 0.559 30.273 29.700 0.024 0.000 0.838 83 E HN -0.083 nan 8.360 nan 0.000 0.474 84 D N 0.662 121.082 120.400 0.033 0.000 2.432 84 D HA 0.112 4.752 4.640 -0.000 0.000 0.265 84 D C 0.922 177.250 176.300 0.046 0.000 1.160 84 D CA -0.216 53.807 54.000 0.038 0.000 0.911 84 D CB 0.375 41.206 40.800 0.050 0.000 1.052 84 D HN -0.065 nan 8.370 nan 0.000 0.508 85 I N 1.685 122.268 120.570 0.021 0.000 2.285 85 I HA -0.399 3.771 4.170 -0.000 0.000 0.254 85 I C 2.275 178.424 176.117 0.054 0.000 1.093 85 I CA 1.350 62.655 61.300 0.008 0.000 1.368 85 I CB -1.316 36.671 38.000 -0.021 0.000 1.054 85 I HN 0.372 nan 8.210 nan 0.000 0.435 86 S N 1.477 117.221 115.700 0.073 0.000 2.361 86 S HA -0.199 4.271 4.470 -0.000 0.000 0.214 86 S C 1.966 176.667 174.600 0.168 0.000 1.034 86 S CA 0.692 58.962 58.200 0.115 0.000 1.025 86 S CB -0.681 62.582 63.200 0.105 0.000 0.996 86 S HN 0.312 nan 8.310 nan 0.000 0.422 87 R N 2.489 123.082 120.500 0.155 0.000 2.343 87 R HA -0.086 4.254 4.340 -0.000 0.000 0.264 87 R C 1.160 177.608 176.300 0.247 0.000 1.212 87 R CA 1.123 57.336 56.100 0.188 0.000 1.037 87 R CB -1.645 28.734 30.300 0.131 0.000 0.874 87 R HN 0.632 nan 8.270 nan 0.000 0.489 88 G N 0.993 109.930 108.800 0.229 0.000 2.377 88 G HA2 0.356 4.316 3.960 -0.000 0.000 0.299 88 G HA3 0.356 4.316 3.960 -0.000 0.000 0.299 88 G C -0.468 174.635 174.900 0.340 0.000 1.150 88 G CA -0.394 44.863 45.100 0.262 0.000 0.847 88 G HN 0.376 nan 8.290 nan 0.000 0.501 89 H N 0.819 120.025 119.070 0.227 0.000 3.016 89 H HA 0.619 5.175 4.556 -0.000 0.000 0.362 89 H C -2.066 173.094 175.328 -0.279 0.000 1.233 89 H CA -1.085 54.937 56.048 -0.043 0.000 1.124 89 H CB 2.010 31.601 29.762 -0.286 0.000 1.850 89 H HN 0.523 nan 8.280 nan 0.000 0.549 90 L N 2.507 123.542 121.223 -0.313 0.000 2.408 90 L HA 0.527 4.867 4.340 -0.000 0.000 0.268 90 L C -1.733 174.939 176.870 -0.330 0.000 0.986 90 L CA -0.873 53.623 54.840 -0.572 0.000 0.820 90 L CB 1.863 43.488 42.059 -0.723 0.000 1.303 90 L HN 0.649 nan 8.230 nan 0.000 0.411 91 L N 5.240 126.251 121.223 -0.354 0.000 2.406 91 L HA 0.516 4.856 4.340 -0.000 0.000 0.270 91 L C -0.530 176.128 176.870 -0.353 0.000 0.982 91 L CA -0.218 54.502 54.840 -0.200 0.000 0.843 91 L CB 1.335 43.340 42.059 -0.090 0.000 1.225 91 L HN 0.630 nan 8.230 nan 0.000 0.412 92 R N 4.053 124.401 120.500 -0.253 0.000 2.204 92 R HA 0.539 4.878 4.340 -0.000 0.000 0.341 92 R C -1.045 175.053 176.300 -0.337 0.000 1.035 92 R CA -0.522 55.373 56.100 -0.342 0.000 0.887 92 R CB 1.181 31.360 30.300 -0.203 0.000 1.114 92 R HN 0.438 nan 8.270 nan 0.000 0.473 93 V N 6.249 125.790 119.914 -0.622 0.000 2.509 93 V HA 0.382 4.502 4.120 -0.000 0.000 0.284 93 V C -0.077 175.719 176.094 -0.498 0.000 1.047 93 V CA -0.421 61.558 62.300 -0.534 0.000 0.952 93 V CB 1.174 32.585 31.823 -0.687 0.000 0.988 93 V HN 0.553 nan 8.190 nan 0.000 0.469 94 L N 2.041 123.117 121.223 -0.243 0.000 2.801 94 L HA 0.687 5.027 4.340 -0.000 0.000 0.264 94 L C -0.767 176.332 176.870 0.380 0.000 1.086 94 L CA -0.735 54.146 54.840 0.069 0.000 0.920 94 L CB 1.679 43.782 42.059 0.074 0.000 1.529 94 L HN 0.540 nan 8.230 nan 0.000 0.399 95 H N 0.681 120.001 119.070 0.417 0.000 2.524 95 H HA 0.696 5.252 4.556 -0.000 0.000 0.353 95 H C -1.288 174.151 175.328 0.184 0.000 1.136 95 H CA -0.648 55.580 56.048 0.301 0.000 1.193 95 H CB 2.258 32.163 29.762 0.239 0.000 1.558 95 H HN 0.717 nan 8.280 nan 0.000 0.515 96 R N 3.401 124.006 120.500 0.176 0.000 3.190 96 R HA 0.105 4.445 4.340 -0.000 0.000 0.244 96 R C -1.508 174.906 176.300 0.191 0.000 1.788 96 R CA -0.449 55.783 56.100 0.220 0.000 1.160 96 R CB 0.149 30.558 30.300 0.181 0.000 1.494 96 R HN 0.823 nan 8.270 nan 0.000 0.499 97 D N 2.048 122.589 120.400 0.236 0.000 3.763 97 D HA -0.234 4.406 4.640 -0.000 0.000 0.232 97 D C 0.923 177.289 176.300 0.110 0.000 1.108 97 D CA 2.209 56.309 54.000 0.168 0.000 1.117 97 D CB -0.276 40.579 40.800 0.091 0.000 0.846 97 D HN 0.883 nan 8.370 nan 0.000 0.405 98 T N -2.389 112.256 114.554 0.151 0.000 13.097 98 T HA -0.396 3.954 4.350 -0.000 0.000 0.418 98 T C 0.705 175.398 174.700 -0.013 0.000 1.446 98 T CA 0.932 63.077 62.100 0.075 0.000 2.371 98 T CB -1.486 67.404 68.868 0.037 0.000 2.810 98 T HN 0.451 nan 8.240 nan 0.000 0.655 99 F N 3.156 123.012 119.950 -0.156 0.000 2.647 99 F HA 0.421 4.948 4.527 -0.000 0.000 0.363 99 F C 0.872 176.522 175.800 -0.251 0.000 1.130 99 F CA -0.461 57.452 58.000 -0.146 0.000 1.351 99 F CB 0.425 39.381 39.000 -0.073 0.000 1.026 99 F HN 0.457 nan 8.300 nan 0.000 0.607 100 V N 6.220 126.047 119.914 -0.145 0.000 2.289 100 V HA 0.212 4.332 4.120 -0.000 0.000 0.272 100 V C -0.337 175.613 176.094 -0.240 0.000 1.026 100 V CA -0.793 61.417 62.300 -0.150 0.000 0.807 100 V CB 0.899 32.671 31.823 -0.084 0.000 1.044 100 V HN 0.480 nan 8.190 nan 0.000 0.443 101 V N 5.692 125.475 119.914 -0.218 0.000 2.732 101 V HA 0.452 4.572 4.120 -0.000 0.000 0.297 101 V C 0.014 176.042 176.094 -0.110 0.000 1.060 101 V CA -0.402 61.763 62.300 -0.226 0.000 1.038 101 V CB 1.549 33.269 31.823 -0.172 0.000 1.003 101 V HN 0.625 nan 8.190 nan 0.000 0.481 102 L N 3.437 124.623 121.223 -0.062 0.000 2.415 102 L HA 0.536 4.876 4.340 -0.000 0.000 0.268 102 L C -1.309 175.585 176.870 0.040 0.000 0.984 102 L CA -0.546 54.305 54.840 0.019 0.000 0.853 102 L CB 1.634 43.775 42.059 0.137 0.000 1.215 102 L HN 0.546 nan 8.230 nan 0.000 0.419 103 D N 1.640 122.054 120.400 0.023 0.000 2.168 103 D HA 0.377 5.017 4.640 -0.000 0.000 0.246 103 D C -1.011 175.305 176.300 0.028 0.000 1.050 103 D CA 0.054 54.057 54.000 0.006 0.000 0.857 103 D CB 1.759 42.597 40.800 0.063 0.000 1.169 103 D HN 0.257 nan 8.370 nan 0.000 0.453 104 Y N 1.998 122.068 120.300 -0.383 0.000 2.409 104 Y HA 0.478 5.028 4.550 -0.000 0.000 0.339 104 Y C -0.988 174.608 175.900 -0.507 0.000 1.033 104 Y CA -0.585 57.288 58.100 -0.379 0.000 1.094 104 Y CB 0.921 38.852 38.460 -0.882 0.000 1.210 104 Y HN 0.443 nan 8.280 nan 0.000 0.456 105 H N 2.848 121.641 119.070 -0.462 0.000 2.821 105 H HA 0.613 5.169 4.556 -0.000 0.000 0.373 105 H C -1.129 174.083 175.328 -0.193 0.000 1.165 105 H CA -1.278 54.665 56.048 -0.175 0.000 1.154 105 H CB 1.429 31.160 29.762 -0.051 0.000 1.765 105 H HN 0.618 nan 8.280 nan 0.000 0.549 106 R N 0.707 121.320 120.500 0.190 0.000 2.562 106 R HA 0.400 4.740 4.340 -0.000 0.000 0.298 106 R C -0.701 175.712 176.300 0.189 0.000 0.961 106 R CA -1.084 55.156 56.100 0.233 0.000 0.881 106 R CB 1.608 32.061 30.300 0.254 0.000 1.159 106 R HN 0.565 nan 8.270 nan 0.000 0.450 107 Q N 2.051 121.957 119.800 0.175 0.000 2.244 107 Q HA 0.059 4.399 4.340 -0.000 0.000 0.278 107 Q C -0.058 175.879 176.000 -0.106 0.000 1.093 107 Q CA 0.348 56.071 55.803 -0.133 0.000 0.916 107 Q CB 1.015 29.616 28.738 -0.228 0.000 1.159 107 Q HN 0.870 nan 8.270 nan 0.000 0.384 108 A N 5.810 128.546 122.820 -0.140 0.000 1.922 108 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 108 A C 0.760 178.269 177.584 -0.126 0.000 1.370 108 A CA 0.266 52.249 52.037 -0.091 0.000 0.627 108 A CB 0.051 19.013 19.000 -0.062 0.000 1.060 108 A HN 0.656 nan 8.150 nan 0.000 0.487 112 T N -0.710 113.781 114.554 -0.106 0.000 3.207 112 T HA 0.118 4.468 4.350 -0.000 0.000 0.229 112 T C 0.120 174.772 174.700 -0.080 0.000 0.999 112 T CA 0.178 62.234 62.100 -0.073 0.000 1.386 112 T CB -0.294 68.543 68.868 -0.052 0.000 1.130 112 T HN 0.272 nan 8.240 nan 0.000 0.435 113 E N 2.249 122.404 120.200 -0.074 0.000 2.768 113 E HA -0.168 4.182 4.350 -0.000 0.000 0.345 113 E C -0.726 175.833 176.600 -0.067 0.000 0.688 113 E CA 0.121 56.480 56.400 -0.069 0.000 1.238 113 E CB -0.034 29.619 29.700 -0.077 0.000 0.667 113 E HN 0.536 nan 8.360 nan 0.000 0.455 114 E N 1.997 122.167 120.200 -0.050 0.000 2.574 114 E HA 0.206 4.556 4.350 -0.000 0.000 0.306 114 E C 0.460 177.033 176.600 -0.045 0.000 1.166 114 E CA 0.256 56.631 56.400 -0.043 0.000 1.263 114 E CB 0.269 29.950 29.700 -0.032 0.000 1.078 114 E HN 0.498 nan 8.360 nan 0.000 0.481 115 G N 1.432 110.198 108.800 -0.058 0.000 2.645 115 G HA2 0.249 4.209 3.960 -0.000 0.000 0.292 115 G HA3 0.249 4.209 3.960 -0.000 0.000 0.292 115 G C -1.332 173.528 174.900 -0.068 0.000 1.415 115 G CA -1.220 43.846 45.100 -0.057 0.000 0.785 115 G HN 0.308 nan 8.290 nan 0.000 0.483 116 N N 0.067 118.731 118.700 -0.060 0.000 2.470 116 N HA 0.188 4.928 4.740 -0.000 0.000 0.268 116 N C 0.092 175.542 175.510 -0.101 0.000 1.136 116 N CA -0.306 52.708 53.050 -0.060 0.000 0.961 116 N CB 2.263 40.730 38.487 -0.032 0.000 1.067 116 N HN 0.314 nan 8.380 nan 0.000 0.468 117 K N 0.838 121.151 120.400 -0.144 0.000 2.361 117 K HA 0.198 4.518 4.320 -0.000 0.000 0.196 117 K C 0.317 176.744 176.600 -0.289 0.000 1.039 117 K CA 0.277 56.383 56.287 -0.302 0.000 1.001 117 K CB 0.329 32.543 32.500 -0.478 0.000 0.795 117 K HN 0.732 nan 8.250 nan 0.000 0.495 118 A N 1.127 123.920 122.820 -0.045 0.000 2.304 118 A HA 0.473 4.793 4.320 -0.000 0.000 0.323 118 A C -1.047 176.618 177.584 0.134 0.000 1.195 118 A CA -0.429 51.685 52.037 0.129 0.000 0.826 118 A CB 0.624 19.729 19.000 0.175 0.000 1.184 118 A HN 0.124 nan 8.150 nan 0.000 0.496 119 E N 2.259 122.576 120.200 0.195 0.000 2.283 119 E HA 0.287 4.637 4.350 -0.000 0.000 0.258 119 E C -0.138 176.526 176.600 0.106 0.000 0.893 119 E CA -0.598 55.883 56.400 0.135 0.000 0.798 119 E CB 1.173 30.902 29.700 0.047 0.000 1.242 119 E HN 0.784 nan 8.360 nan 0.000 0.414 120 R N 2.161 122.668 120.500 0.012 0.000 2.971 120 R HA 0.067 4.407 4.340 -0.000 0.000 0.278 120 R C -0.032 176.146 176.300 -0.203 0.000 1.022 120 R CA 0.499 56.396 56.100 -0.339 0.000 1.187 120 R CB 0.509 30.660 30.300 -0.248 0.000 1.126 120 R HN 0.443 nan 8.270 nan 0.000 0.510 121 V N 0.317 120.089 119.914 -0.237 0.000 5.699 121 V HA 0.122 4.242 4.120 -0.000 0.000 0.097 121 V C -0.278 175.703 176.094 -0.187 0.000 0.952 121 V CA 0.216 62.409 62.300 -0.179 0.000 1.203 121 V CB 0.007 31.770 31.823 -0.101 0.000 1.952 121 V HN 0.683 nan 8.190 nan 0.000 0.563 122 V N -1.105 118.693 119.914 -0.194 0.000 3.267 122 V HA 0.906 5.026 4.120 -0.000 0.000 0.317 122 V C -0.179 175.856 176.094 -0.097 0.000 1.131 122 V CA -0.283 61.957 62.300 -0.100 0.000 1.031 122 V CB 1.585 33.437 31.823 0.049 0.000 1.159 122 V HN 0.545 nan 8.190 nan 0.000 0.454 123 S N 0.136 115.847 115.700 0.018 0.000 2.511 123 S HA 0.530 5.000 4.470 -0.000 0.000 0.233 123 S C -0.723 173.933 174.600 0.094 0.000 1.104 123 S CA -0.391 57.827 58.200 0.029 0.000 1.129 123 S CB 0.665 63.860 63.200 -0.008 0.000 1.159 123 S HN 0.817 nan 8.310 nan 0.000 0.451 127 P HA 0.200 nan 4.420 nan 0.000 0.279 127 P C 0.530 177.830 177.300 0.001 0.000 1.239 127 P CA -0.340 62.842 63.100 0.138 0.000 0.789 127 P CB 1.401 33.110 31.700 0.015 0.000 0.933 128 A N 3.010 125.850 122.820 0.033 0.000 2.277 128 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 128 A C 1.757 179.320 177.584 -0.036 0.000 1.181 128 A CA 1.870 53.913 52.037 0.009 0.000 0.678 128 A CB -1.525 17.495 19.000 0.034 0.000 0.795 128 A HN 0.410 nan 8.150 nan 0.000 0.489 129 V N -1.729 118.103 119.914 -0.137 0.000 2.221 129 V HA -0.267 3.853 4.120 -0.000 0.000 0.242 129 V C 2.173 178.201 176.094 -0.111 0.000 1.041 129 V CA 1.934 64.121 62.300 -0.189 0.000 0.995 129 V CB -1.343 30.244 31.823 -0.394 0.000 0.635 129 V HN 0.615 nan 8.190 nan 0.000 0.448 130 Y N 1.315 121.589 120.300 -0.042 0.000 2.283 130 Y HA -0.265 4.285 4.550 -0.000 0.000 0.285 130 Y C 2.771 178.615 175.900 -0.093 0.000 1.176 130 Y CA 1.371 59.424 58.100 -0.077 0.000 1.229 130 Y CB -2.013 36.307 38.460 -0.233 0.000 0.975 130 Y HN 0.236 nan 8.280 nan 0.000 0.537 131 T N -0.273 114.306 114.554 0.040 0.000 2.714 131 T HA -0.328 4.022 4.350 -0.000 0.000 0.268 131 T C 2.097 176.855 174.700 0.098 0.000 1.036 131 T CA 1.701 63.826 62.100 0.042 0.000 1.148 131 T CB -0.491 68.418 68.868 0.067 0.000 0.856 131 T HN 0.544 nan 8.240 nan 0.000 0.462 132 A N 0.607 123.490 122.820 0.106 0.000 2.030 132 A HA 0.142 4.462 4.320 -0.000 0.000 0.215 132 A C 2.302 179.974 177.584 0.147 0.000 1.164 132 A CA 0.536 52.638 52.037 0.109 0.000 0.697 132 A CB -0.204 18.847 19.000 0.086 0.000 0.827 132 A HN 0.375 nan 8.150 nan 0.000 0.457 133 R N -1.578 119.044 120.500 0.203 0.000 2.115 133 R HA 0.055 4.395 4.340 -0.000 0.000 0.226 133 R C 1.668 178.167 176.300 0.331 0.000 1.100 133 R CA 1.314 57.574 56.100 0.267 0.000 0.980 133 R CB -0.300 30.232 30.300 0.387 0.000 0.875 133 R HN 0.624 nan 8.270 nan 0.000 0.445 134 F N 0.477 120.439 119.950 0.020 0.000 2.094 134 F HA -0.105 4.422 4.527 0.000 0.000 0.291 134 F C 2.273 178.036 175.800 -0.062 0.000 1.109 134 F CA 0.335 58.284 58.000 -0.086 0.000 1.221 134 F CB -0.153 38.695 39.000 -0.254 0.000 1.014 134 F HN -0.070 nan 8.300 nan 0.000 0.473 135 L N 0.072 121.401 121.223 0.177 0.000 2.211 135 L HA -0.352 3.988 4.340 -0.000 0.000 0.216 135 L C 2.427 179.331 176.870 0.056 0.000 1.092 135 L CA 1.113 56.003 54.840 0.084 0.000 0.767 135 L CB -0.425 41.688 42.059 0.090 0.000 0.894 135 L HN 0.218 nan 8.230 nan 0.000 0.437 136 A N -1.329 121.541 122.820 0.082 0.000 1.897 136 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 136 A C 2.141 179.746 177.584 0.035 0.000 1.181 136 A CA 1.500 53.575 52.037 0.063 0.000 0.620 136 A CB -0.518 18.532 19.000 0.083 0.000 0.821 136 A HN 0.238 nan 8.150 nan 0.000 0.443 137 V N 0.036 119.962 119.914 0.019 0.000 2.379 137 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 137 V C 2.518 178.528 176.094 -0.140 0.000 1.044 137 V CA 1.593 63.880 62.300 -0.021 0.000 1.036 137 V CB -0.797 30.994 31.823 -0.053 0.000 0.664 137 V HN 0.537 nan 8.190 nan 0.000 0.453 138 L N -0.183 120.877 121.223 -0.271 0.000 2.043 138 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 138 L C 2.597 179.432 176.870 -0.058 0.000 1.075 138 L CA 1.957 56.522 54.840 -0.459 0.000 0.752 138 L CB -0.442 41.479 42.059 -0.230 0.000 0.891 138 L HN 0.402 nan 8.230 nan 0.000 0.432 139 E N -1.111 119.097 120.200 0.013 0.000 2.076 139 E HA -0.013 4.337 4.350 -0.000 0.000 0.190 139 E C 1.150 177.789 176.600 0.066 0.000 0.979 139 E CA 0.767 57.205 56.400 0.062 0.000 0.807 139 E CB 0.166 29.895 29.700 0.048 0.000 0.761 139 E HN 0.525 nan 8.360 nan 0.000 0.454 140 G N 0.250 109.085 108.800 0.059 0.000 2.207 140 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.193 140 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.193 140 G C 0.304 175.219 174.900 0.024 0.000 1.050 140 G CA 0.027 45.149 45.100 0.037 0.000 0.780 140 G HN 0.058 nan 8.290 nan 0.000 0.504 141 R N -0.117 120.401 120.500 0.031 0.000 2.171 141 R HA 0.470 4.810 4.340 -0.000 0.000 0.171 141 R C 1.532 177.848 176.300 0.026 0.000 1.662 141 R CA 0.563 56.679 56.100 0.026 0.000 1.323 141 R CB -0.275 30.045 30.300 0.032 0.000 1.180 141 R HN 0.347 nan 8.270 nan 0.000 0.474 142 S N 1.020 116.740 115.700 0.034 0.000 2.573 142 S HA -0.104 4.366 4.470 -0.000 0.000 0.297 142 S C 0.593 175.203 174.600 0.017 0.000 1.280 142 S CA 0.244 58.462 58.200 0.031 0.000 1.061 142 S CB 0.892 64.120 63.200 0.046 0.000 0.812 142 S HN 0.351 nan 8.310 nan 0.000 0.500 143 E N 2.830 123.032 120.200 0.003 0.000 2.474 143 E HA 0.297 4.647 4.350 -0.000 0.000 0.195 143 E C 0.120 176.698 176.600 -0.037 0.000 1.039 143 E CA 0.154 56.546 56.400 -0.014 0.000 0.881 143 E CB 0.191 29.881 29.700 -0.018 0.000 0.970 143 E HN 0.558 nan 8.360 nan 0.000 0.486 144 K N -1.363 119.016 120.400 -0.035 0.000 3.138 144 K HA 0.274 4.594 4.320 -0.000 0.000 0.309 144 K C -2.181 174.396 176.600 -0.040 0.000 1.090 144 K CA -0.493 55.753 56.287 -0.069 0.000 0.816 144 K CB 0.657 33.114 32.500 -0.072 0.000 1.476 144 K HN -0.129 nan 8.250 nan 0.000 0.380 145 V N 1.866 121.739 119.914 -0.069 0.000 2.924 145 V HA 0.478 4.598 4.120 -0.000 0.000 0.300 145 V C -1.815 174.214 176.094 -0.108 0.000 1.227 145 V CA -0.318 61.956 62.300 -0.043 0.000 0.954 145 V CB 1.936 33.767 31.823 0.014 0.000 1.055 145 V HN 0.831 nan 8.190 nan 0.000 0.429 146 E N 5.339 125.460 120.200 -0.132 0.000 2.299 146 E HA 0.862 5.212 4.350 -0.000 0.000 0.265 146 E C -1.158 175.191 176.600 -0.418 0.000 0.911 146 E CA -0.998 55.257 56.400 -0.243 0.000 0.789 146 E CB 2.612 32.199 29.700 -0.189 0.000 1.246 146 E HN 1.038 nan 8.360 nan 0.000 0.427 147 V N -1.350 118.241 119.914 -0.537 0.000 2.808 147 V HA 0.464 4.584 4.120 -0.000 0.000 0.308 147 V C -1.202 174.565 176.094 -0.546 0.000 1.099 147 V CA -0.856 61.151 62.300 -0.489 0.000 0.920 147 V CB 1.842 33.467 31.823 -0.330 0.000 1.014 147 V HN 0.816 nan 8.190 nan 0.000 0.425 148 H N 2.487 121.585 119.070 0.047 0.000 2.675 148 H HA 0.525 5.081 4.556 -0.000 0.000 0.258 148 H C 0.354 175.711 175.328 0.048 0.000 1.271 148 H CA -0.065 56.005 56.048 0.037 0.000 1.462 148 H CB 1.588 31.370 29.762 0.033 0.000 1.467 148 H HN 0.864 nan 8.280 nan 0.000 0.501 149 S N 1.010 116.779 115.700 0.116 0.000 2.625 149 S HA 0.011 4.480 4.470 -0.000 0.000 0.258 149 S C 1.696 176.291 174.600 -0.008 0.000 1.256 149 S CA -0.262 57.991 58.200 0.088 0.000 0.983 149 S CB 1.047 64.319 63.200 0.120 0.000 1.032 149 S HN 0.647 nan 8.310 nan 0.000 0.572 150 R N -0.638 119.763 120.500 -0.165 0.000 2.276 150 R HA 0.152 4.492 4.340 -0.000 0.000 0.203 150 R C 0.357 176.199 176.300 -0.764 0.000 1.017 150 R CA 1.577 57.369 56.100 -0.513 0.000 1.010 150 R CB -0.362 29.478 30.300 -0.768 0.000 0.900 150 R HN 0.732 nan 8.270 nan 0.000 0.469 151 Y N -2.661 117.698 120.300 0.098 0.000 2.844 151 Y HA 0.236 4.786 4.550 -0.000 0.000 0.256 151 Y C 0.704 176.668 175.900 0.105 0.000 1.134 151 Y CA 0.192 58.351 58.100 0.097 0.000 1.209 151 Y CB -0.318 38.202 38.460 0.100 0.000 1.418 151 Y HN -0.054 nan 8.280 nan 0.000 0.459 152 T N 0.611 115.326 114.554 0.267 0.000 2.910 152 T HA 0.310 4.660 4.350 -0.000 0.000 0.293 152 T C -0.276 174.472 174.700 0.080 0.000 1.015 152 T CA -0.508 61.702 62.100 0.183 0.000 1.094 152 T CB 1.336 70.339 68.868 0.225 0.000 0.968 152 T HN 0.197 nan 8.240 nan 0.000 0.521 153 N N 0.899 119.593 118.700 -0.010 0.000 2.371 153 N HA 0.574 5.314 4.740 -0.000 0.000 0.291 153 N C -1.403 173.995 175.510 -0.187 0.000 1.053 153 N CA -0.475 52.543 53.050 -0.053 0.000 0.870 153 N CB 2.190 40.693 38.487 0.026 0.000 1.503 153 N HN 1.061 nan 8.380 nan 0.000 0.485 154 A N 1.355 124.032 122.820 -0.238 0.000 2.564 154 A HA 0.841 5.161 4.320 -0.000 0.000 0.288 154 A C -1.247 176.197 177.584 -0.234 0.000 1.164 154 A CA -0.566 51.315 52.037 -0.261 0.000 0.712 154 A CB 1.355 20.206 19.000 -0.249 0.000 1.303 154 A HN 0.552 nan 8.150 nan 0.000 0.418 155 T N -1.865 112.571 114.554 -0.197 0.000 3.335 155 T HA 0.467 4.816 4.350 -0.000 0.000 0.321 155 T C -1.309 173.298 174.700 -0.156 0.000 0.960 155 T CA -0.057 61.942 62.100 -0.169 0.000 1.034 155 T CB 0.482 69.257 68.868 -0.154 0.000 1.040 155 T HN 0.933 nan 8.240 nan 0.000 0.454 156 F N 3.750 123.457 119.950 -0.405 0.000 2.368 156 F HA 0.599 5.126 4.527 -0.000 0.000 0.362 156 F C 0.417 176.011 175.800 -0.344 0.000 1.137 156 F CA -0.125 57.564 58.000 -0.518 0.000 1.161 156 F CB 0.568 38.907 39.000 -1.101 0.000 1.265 156 F HN 0.772 nan 8.300 nan 0.000 0.530 157 T N 7.519 121.727 114.554 -0.576 0.000 2.908 157 T HA 0.613 4.963 4.350 -0.000 0.000 0.290 157 T C -2.881 171.586 174.700 -0.387 0.000 1.034 157 T CA -2.484 59.378 62.100 -0.397 0.000 1.010 157 T CB 1.790 70.518 68.868 -0.234 0.000 1.068 157 T HN 0.341 nan 8.240 nan 0.000 0.481 158 P HA 0.245 nan 4.420 nan 0.000 0.276 158 P C -1.062 176.046 177.300 -0.320 0.000 1.261 158 P CA -0.504 62.416 63.100 -0.300 0.000 0.800 158 P CB 0.584 32.118 31.700 -0.277 0.000 1.066 159 N N 0.886 119.349 118.700 -0.394 0.000 2.446 159 N HA 0.208 4.948 4.740 -0.000 0.000 0.265 159 N C -1.451 173.934 175.510 -0.208 0.000 0.975 159 N CA -2.065 50.840 53.050 -0.241 0.000 0.928 159 N CB 1.189 39.563 38.487 -0.188 0.000 1.160 159 N HN 0.236 nan 8.380 nan 0.000 0.495 160 P HA -0.040 nan 4.420 nan 0.000 0.239 160 P C 0.611 177.855 177.300 -0.094 0.000 1.184 160 P CA 0.372 63.399 63.100 -0.121 0.000 0.760 160 P CB 0.329 31.972 31.700 -0.095 0.000 0.884 161 A N 1.116 123.881 122.820 -0.090 0.000 1.819 161 A HA 0.281 4.600 4.320 -0.000 0.000 0.215 161 A C 1.408 178.959 177.584 -0.055 0.000 1.226 161 A CA 1.288 53.288 52.037 -0.062 0.000 0.608 161 A CB -1.202 17.767 19.000 -0.052 0.000 0.877 161 A HN 0.329 nan 8.150 nan 0.000 0.452 162 A N 0.261 123.046 122.820 -0.059 0.000 2.317 162 A HA 0.647 4.967 4.320 -0.000 0.000 0.327 162 A C -2.628 174.926 177.584 -0.050 0.000 1.178 162 A CA -1.947 50.070 52.037 -0.033 0.000 0.817 162 A CB 0.518 19.513 19.000 -0.007 0.000 1.189 162 A HN 0.357 nan 8.150 nan 0.000 0.489 163 P HA 0.100 nan 4.420 nan 0.000 0.269 163 P C -0.787 176.641 177.300 0.212 0.000 1.215 163 P CA 0.649 63.770 63.100 0.034 0.000 0.780 163 P CB 0.049 31.835 31.700 0.145 0.000 0.898 164 Y N -2.189 118.003 120.300 -0.180 0.000 4.409 164 Y HA -0.226 4.323 4.550 -0.000 0.000 0.228 164 Y C 0.887 176.696 175.900 -0.152 0.000 1.108 164 Y CA 1.332 59.375 58.100 -0.095 0.000 1.955 164 Y CB -3.068 35.421 38.460 0.048 0.000 1.615 164 Y HN 0.536 nan 8.280 nan 0.000 0.665 165 T N -2.536 111.818 114.554 -0.333 0.000 2.887 165 T HA 0.843 5.193 4.350 -0.000 0.000 0.288 165 T C -0.618 173.652 174.700 -0.716 0.000 1.021 165 T CA -0.706 61.261 62.100 -0.222 0.000 1.000 165 T CB 2.303 71.133 68.868 -0.064 0.000 1.034 165 T HN 0.070 nan 8.240 nan 0.000 0.467 166 F N 0.368 120.328 119.950 0.017 0.000 2.629 166 F HA 0.725 5.252 4.527 0.000 0.000 0.316 166 F C 0.516 176.219 175.800 -0.162 0.000 1.081 166 F CA -0.820 57.030 58.000 -0.249 0.000 0.954 166 F CB 2.632 41.299 39.000 -0.555 0.000 1.337 166 F HN 0.927 nan 8.300 nan 0.000 0.474 167 T N -0.049 114.404 114.554 -0.169 0.000 2.893 167 T HA 0.701 5.051 4.350 -0.000 0.000 0.291 167 T C -1.436 173.198 174.700 -0.110 0.000 1.028 167 T CA -0.751 61.325 62.100 -0.040 0.000 0.995 167 T CB 1.791 70.618 68.868 -0.069 0.000 1.051 167 T HN 0.700 nan 8.240 nan 0.000 0.470 168 L N 2.170 123.452 121.223 0.098 0.000 2.388 168 L HA 0.523 4.863 4.340 -0.000 0.000 0.267 168 L C -0.239 176.594 176.870 -0.061 0.000 0.995 168 L CA -0.765 54.132 54.840 0.094 0.000 0.864 168 L CB 1.255 43.494 42.059 0.300 0.000 1.216 168 L HN 0.788 nan 8.230 nan 0.000 0.430 169 K N 3.213 123.513 120.400 -0.167 0.000 2.174 169 K HA 0.574 4.894 4.320 -0.000 0.000 0.275 169 K C -1.276 175.063 176.600 -0.435 0.000 1.015 169 K CA -0.297 55.833 56.287 -0.261 0.000 0.933 169 K CB 1.275 33.655 32.500 -0.199 0.000 1.025 169 K HN 0.587 nan 8.250 nan 0.000 0.463 170 C N 1.040 119.963 119.300 -0.627 0.000 3.241 170 C HA 0.621 5.081 4.460 -0.000 0.000 0.312 170 C C -1.316 173.278 174.990 -0.659 0.000 1.350 170 C CA -0.670 57.840 59.018 -0.847 0.000 1.415 170 C CB 2.017 28.658 27.740 -1.833 0.000 1.770 170 C HN 0.930 nan 8.230 nan 0.000 0.466 171 T N -0.617 113.661 114.554 -0.461 0.000 3.548 171 T HA 0.512 4.862 4.350 -0.000 0.000 0.329 171 T C -1.032 173.623 174.700 -0.075 0.000 0.960 171 T CA -0.311 61.649 62.100 -0.234 0.000 1.041 171 T CB 0.844 69.630 68.868 -0.138 0.000 1.065 171 T HN 0.487 nan 8.240 nan 0.000 0.459 172 S N 3.104 118.849 115.700 0.075 0.000 2.601 172 S HA 0.571 5.041 4.470 -0.000 0.000 0.312 172 S C 0.483 175.236 174.600 0.255 0.000 1.107 172 S CA -0.869 57.468 58.200 0.228 0.000 1.129 172 S CB 0.914 64.356 63.200 0.404 0.000 0.982 172 S HN 0.978 nan 8.310 nan 0.000 0.469 173 T N 2.085 116.765 114.554 0.210 0.000 2.869 173 T HA 0.623 4.973 4.350 -0.000 0.000 0.295 173 T C -0.087 174.762 174.700 0.250 0.000 0.987 173 T CA -0.831 61.386 62.100 0.195 0.000 1.109 173 T CB 0.607 69.564 68.868 0.149 0.000 0.932 173 T HN 0.472 nan 8.240 nan 0.000 0.518 174 R N 2.784 123.378 120.500 0.157 0.000 2.628 174 R HA 0.537 4.877 4.340 -0.000 0.000 0.288 174 R C -2.543 173.796 176.300 0.064 0.000 0.980 174 R CA -2.143 53.997 56.100 0.066 0.000 0.891 174 R CB 1.881 32.127 30.300 -0.091 0.000 1.188 174 R HN 0.483 nan 8.270 nan 0.000 0.450 189 E N 1.649 121.899 120.200 0.083 0.000 2.121 189 E HA 0.176 4.526 4.350 -0.000 0.000 0.255 189 E C -0.530 176.148 176.600 0.130 0.000 0.906 189 E CA -0.321 56.129 56.400 0.084 0.000 0.745 189 E CB 1.024 30.757 29.700 0.056 0.000 1.155 189 E HN 0.084 nan 8.360 nan 0.000 0.424 190 T N 5.327 119.952 114.554 0.117 0.000 2.840 190 T HA 0.123 4.473 4.350 -0.000 0.000 0.276 190 T C -0.870 173.953 174.700 0.206 0.000 0.912 190 T CA -0.209 61.967 62.100 0.127 0.000 1.116 190 T CB -0.511 68.405 68.868 0.080 0.000 0.895 190 T HN 0.349 nan 8.240 nan 0.000 0.570 191 F N 3.996 123.980 119.950 0.056 0.000 2.546 191 F HA 0.693 5.220 4.527 -0.000 0.000 0.320 191 F C -0.407 175.452 175.800 0.099 0.000 1.076 191 F CA -1.467 56.579 58.000 0.076 0.000 0.928 191 F CB 1.879 40.929 39.000 0.085 0.000 1.189 191 F HN 0.565 nan 8.300 nan 0.000 0.465 192 E N 4.603 124.326 120.200 -0.795 0.000 2.369 192 E HA 0.484 4.834 4.350 -0.000 0.000 0.270 192 E C -1.788 174.389 176.600 -0.704 0.000 0.909 192 E CA -0.779 55.213 56.400 -0.680 0.000 0.775 192 E CB 2.799 32.312 29.700 -0.313 0.000 1.270 192 E HN 0.613 nan 8.360 nan 0.000 0.445 193 W N 0.116 121.010 121.300 -0.676 0.000 4.020 193 W HA 0.315 4.975 4.660 -0.000 0.000 0.293 193 W C -1.698 174.668 176.519 -0.256 0.000 1.236 193 W CA -0.786 56.255 57.345 -0.506 0.000 1.265 193 W CB 0.102 29.035 29.460 -0.879 0.000 1.248 193 W HN 0.233 nan 8.180 nan 0.000 0.501 194 T N 2.757 117.317 114.554 0.009 0.000 2.893 194 T HA 0.376 4.726 4.350 -0.000 0.000 0.324 194 T C -0.443 174.311 174.700 0.090 0.000 1.082 194 T CA -0.287 61.809 62.100 -0.007 0.000 0.983 194 T CB 1.321 70.168 68.868 -0.035 0.000 1.005 194 T HN 0.257 nan 8.240 nan 0.000 0.475 195 V N 4.836 124.891 119.914 0.234 0.000 2.385 195 V HA 0.292 4.412 4.120 -0.000 0.000 0.269 195 V C 0.571 176.947 176.094 0.470 0.000 1.043 195 V CA -0.686 61.831 62.300 0.362 0.000 0.906 195 V CB 0.963 33.117 31.823 0.552 0.000 0.995 195 V HN 0.730 nan 8.190 nan 0.000 0.467 196 E N 3.802 124.244 120.200 0.404 0.000 2.283 196 E HA 0.508 4.858 4.350 -0.000 0.000 0.267 196 E C -1.190 175.804 176.600 0.657 0.000 1.045 196 E CA -0.335 56.314 56.400 0.416 0.000 0.884 196 E CB 2.022 31.825 29.700 0.170 0.000 1.106 196 E HN 0.517 nan 8.360 nan 0.000 0.408 197 F N 1.299 121.422 119.950 0.287 0.000 2.507 197 F HA 0.113 4.640 4.527 -0.000 0.000 0.328 197 F C 0.501 176.456 175.800 0.258 0.000 1.136 197 F CA -1.065 57.140 58.000 0.343 0.000 0.930 197 F CB 1.448 40.716 39.000 0.447 0.000 1.166 197 F HN 0.405 nan 8.300 nan 0.000 0.436 198 D N 1.268 121.882 120.400 0.357 0.000 2.511 198 D HA 0.234 4.874 4.640 -0.000 0.000 0.276 198 D C 1.076 177.523 176.300 0.246 0.000 1.220 198 D CA -0.508 53.633 54.000 0.234 0.000 1.077 198 D CB 0.225 41.121 40.800 0.160 0.000 1.126 198 D HN 0.187 nan 8.370 nan 0.000 0.583 199 V N 0.051 120.063 119.914 0.164 0.000 2.220 199 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 199 V C 2.601 178.786 176.094 0.152 0.000 1.056 199 V CA 2.923 65.310 62.300 0.145 0.000 1.016 199 V CB -1.631 30.221 31.823 0.048 0.000 0.639 199 V HN 0.759 nan 8.190 nan 0.000 0.446 200 A N 0.344 123.228 122.820 0.107 0.000 1.859 200 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 200 A C 2.179 179.842 177.584 0.131 0.000 1.198 200 A CA 2.326 54.415 52.037 0.086 0.000 0.629 200 A CB -0.746 18.287 19.000 0.054 0.000 0.830 200 A HN 0.728 nan 8.150 nan 0.000 0.446 201 E N 0.035 120.340 120.200 0.175 0.000 2.118 201 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 201 E C 2.233 179.097 176.600 0.440 0.000 0.992 201 E CA 1.448 57.995 56.400 0.246 0.000 0.804 201 E CB -0.356 29.444 29.700 0.167 0.000 0.741 201 E HN 0.578 nan 8.360 nan 0.000 0.458 202 S N 1.190 117.179 115.700 0.482 0.000 2.368 202 S HA -0.039 4.431 4.470 -0.000 0.000 0.224 202 S C 1.285 176.088 174.600 0.339 0.000 1.029 202 S CA 0.254 58.785 58.200 0.552 0.000 0.988 202 S CB -0.175 63.411 63.200 0.643 0.000 0.838 202 S HN 0.183 nan 8.310 nan 0.000 0.462 206 Q N 0.885 120.742 119.800 0.095 0.000 2.103 206 Q HA -0.263 4.077 4.340 -0.000 0.000 0.213 206 Q C 1.945 177.980 176.000 0.058 0.000 1.008 206 Q CA 2.555 58.404 55.803 0.076 0.000 0.879 206 Q CB -0.044 28.742 28.738 0.079 0.000 0.946 206 Q HN 0.388 nan 8.270 nan 0.000 0.413 207 R N -0.361 120.151 120.500 0.019 0.000 2.075 207 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 207 R C 2.227 178.533 176.300 0.011 0.000 1.140 207 R CA 1.282 57.378 56.100 -0.006 0.000 0.928 207 R CB -1.789 28.489 30.300 -0.037 0.000 0.834 207 R HN 0.363 nan 8.270 nan 0.000 0.429 208 F N 1.990 121.859 119.950 -0.135 0.000 2.050 208 F HA -0.328 4.199 4.527 -0.000 0.000 0.294 208 F C 2.207 178.034 175.800 0.046 0.000 1.113 208 F CA 1.876 59.836 58.000 -0.066 0.000 1.225 208 F CB -0.576 38.348 39.000 -0.126 0.000 0.953 208 F HN -0.065 nan 8.300 nan 0.000 0.501 209 L N -0.569 120.819 121.223 0.274 0.000 1.989 209 L HA -0.295 4.045 4.340 -0.000 0.000 0.211 209 L C 2.385 179.283 176.870 0.047 0.000 1.071 209 L CA 2.077 57.029 54.840 0.186 0.000 0.749 209 L CB -1.436 40.763 42.059 0.234 0.000 0.890 209 L HN 0.257 nan 8.230 nan 0.000 0.431 210 T N -0.935 113.641 114.554 0.036 0.000 2.624 210 T HA -0.284 4.066 4.350 -0.000 0.000 0.268 210 T C 1.891 176.599 174.700 0.013 0.000 1.041 210 T CA 1.467 63.576 62.100 0.016 0.000 1.159 210 T CB -0.316 68.540 68.868 -0.021 0.000 0.863 210 T HN 0.316 nan 8.240 nan 0.000 0.434 211 Q N 0.681 120.463 119.800 -0.030 0.000 2.112 211 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 211 Q C 2.743 178.794 176.000 0.085 0.000 0.987 211 Q CA 1.753 57.581 55.803 0.042 0.000 0.858 211 Q CB -0.743 27.964 28.738 -0.052 0.000 0.905 211 Q HN 0.642 nan 8.270 nan 0.000 0.420 212 A N 0.392 123.161 122.820 -0.085 0.000 1.933 212 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 212 A C 2.101 179.763 177.584 0.130 0.000 1.175 212 A CA 1.293 53.317 52.037 -0.023 0.000 0.628 212 A CB -0.461 18.587 19.000 0.079 0.000 0.814 212 A HN 0.316 nan 8.150 nan 0.000 0.444 213 L N -1.637 119.663 121.223 0.127 0.000 2.162 213 L HA 0.032 4.372 4.340 -0.000 0.000 0.205 213 L C 2.276 179.249 176.870 0.172 0.000 1.086 213 L CA 2.267 57.192 54.840 0.143 0.000 0.778 213 L CB -0.665 41.463 42.059 0.115 0.000 0.928 213 L HN 0.595 nan 8.230 nan 0.000 0.446 214 H N -1.637 117.451 119.070 0.031 0.000 2.289 214 H HA -0.254 4.302 4.556 -0.000 0.000 0.296 214 H C 1.933 177.295 175.328 0.058 0.000 1.091 214 H CA 2.650 58.668 56.048 -0.050 0.000 1.274 214 H CB -0.320 29.293 29.762 -0.248 0.000 1.364 214 H HN 0.398 nan 8.280 nan 0.000 0.490 215 Y N 0.208 120.569 120.300 0.102 0.000 2.200 215 Y HA -0.176 4.374 4.550 -0.000 0.000 0.290 215 Y C 2.644 178.548 175.900 0.007 0.000 1.137 215 Y CA 1.411 59.521 58.100 0.017 0.000 1.163 215 Y CB -0.302 38.133 38.460 -0.041 0.000 0.988 215 Y HN 0.309 nan 8.280 nan 0.000 0.518 216 N N -0.526 118.283 118.700 0.182 0.000 2.084 216 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 216 N C 2.004 177.560 175.510 0.076 0.000 1.030 216 N CA 2.131 55.260 53.050 0.133 0.000 0.849 216 N CB -0.920 37.667 38.487 0.168 0.000 1.012 216 N HN 0.462 nan 8.380 nan 0.000 0.423 217 T N -2.506 112.096 114.554 0.079 0.000 3.025 217 T HA 0.179 4.529 4.350 -0.000 0.000 0.270 217 T C 1.132 175.761 174.700 -0.119 0.000 1.126 217 T CA 1.309 63.418 62.100 0.015 0.000 1.105 217 T CB -0.008 68.908 68.868 0.081 0.000 0.884 217 T HN 0.390 nan 8.240 nan 0.000 0.522 218 G N 0.368 109.106 108.800 -0.103 0.000 2.013 218 G HA2 0.119 4.079 3.960 -0.000 0.000 0.076 218 G HA3 0.119 4.079 3.960 -0.000 0.000 0.076 218 G C 0.196 174.975 174.900 -0.200 0.000 1.053 218 G CA -0.035 44.928 45.100 -0.229 0.000 1.230 218 G HN 0.337 nan 8.290 nan 0.000 0.431 219 F N -0.093 119.692 119.950 -0.275 0.000 2.817 219 F HA -0.341 4.186 4.527 -0.000 0.000 0.455 219 F C 2.584 178.221 175.800 -0.271 0.000 0.565 219 F CA 2.318 60.101 58.000 -0.362 0.000 0.773 219 F CB -1.538 36.975 39.000 -0.811 0.000 1.535 219 F HN 1.238 nan 8.300 nan 0.000 0.267 220 A N -0.403 122.397 122.820 -0.034 0.000 2.119 220 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 220 A C 1.462 179.090 177.584 0.073 0.000 1.152 220 A CA 0.449 52.544 52.037 0.095 0.000 0.708 220 A CB -0.228 18.956 19.000 0.308 0.000 0.805 220 A HN 0.407 nan 8.150 nan 0.000 0.460 221 R N 0.000 120.506 120.500 0.010 0.000 2.786 221 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 221 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 221 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535