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 2g8v_1_A DATA FIRST_RESID 61 DATA SEQUENCE EEIIWESLSV DVGSQGNPGI VEYKGVDTKT GEVLFEREPI PIGTNNMGEF DATA SEQUENCE LAIVHGLRYL KERNSRKPIY SDSQTAIKWV KDKKAKSTLV RNEETALIWK DATA SEQUENCE LVDEAEEWLN THTYETPILK WQTDKWGAIK ADY 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 61 E HA 0.000 nan 4.350 nan 0.000 0.291 61 E C 0.000 176.715 176.600 0.191 0.000 1.382 61 E CA 0.000 56.519 56.400 0.198 0.000 0.976 61 E CB 0.000 29.760 29.700 0.099 0.000 0.812 62 E N 0.108 120.354 120.200 0.077 0.000 2.216 62 E HA 0.629 4.999 4.350 0.034 0.000 0.279 62 E C -0.425 176.008 176.600 -0.278 0.000 0.997 62 E CA -0.711 55.646 56.400 -0.073 0.000 0.817 62 E CB 2.337 32.025 29.700 -0.021 0.000 1.096 62 E HN 0.467 nan 8.360 nan 0.000 0.393 63 I N 3.723 123.896 120.570 -0.661 0.000 2.416 63 I HA 0.098 4.289 4.170 0.034 0.000 0.288 63 I C 0.103 175.837 176.117 -0.637 0.000 1.051 63 I CA -0.215 60.438 61.300 -1.078 0.000 1.375 63 I CB 0.530 37.441 38.000 -1.815 0.000 1.407 63 I HN 0.387 nan 8.210 nan 0.000 0.516 64 I N 6.491 126.925 120.570 -0.227 0.000 2.256 64 I HA 0.020 4.210 4.170 0.034 0.000 0.294 64 I C 0.263 176.371 176.117 -0.015 0.000 1.127 64 I CA -0.103 61.173 61.300 -0.039 0.000 1.247 64 I CB 0.220 38.250 38.000 0.050 0.000 1.460 64 I HN 0.749 nan 8.210 nan 0.000 0.511 65 W N 2.842 124.194 121.300 0.086 0.000 2.392 65 W HA -0.137 4.544 4.660 0.035 0.000 0.279 65 W C 1.510 178.077 176.519 0.080 0.000 1.225 65 W CA 0.184 57.573 57.345 0.073 0.000 1.233 65 W CB 0.020 29.488 29.460 0.014 0.000 1.122 65 W HN 0.455 nan 8.180 nan 0.000 0.561 66 E N 1.734 122.084 120.200 0.250 0.000 1.972 66 E HA 0.136 4.506 4.350 0.034 0.000 0.292 66 E C -0.172 176.504 176.600 0.126 0.000 1.193 66 E CA -0.090 56.408 56.400 0.164 0.000 1.228 66 E CB -0.391 29.382 29.700 0.122 0.000 1.167 66 E HN 0.034 nan 8.360 nan 0.000 0.479 67 S N 2.222 118.008 115.700 0.144 0.000 2.672 67 S HA 0.491 4.982 4.470 0.034 0.000 0.271 67 S C -1.250 173.416 174.600 0.110 0.000 1.171 67 S CA -1.140 57.126 58.200 0.111 0.000 0.817 67 S CB 1.234 64.510 63.200 0.126 0.000 1.150 67 S HN 0.234 nan 8.310 nan 0.000 0.478 68 L N 1.147 122.418 121.223 0.081 0.000 2.329 68 L HA 0.840 5.200 4.340 0.034 0.000 0.279 68 L C -0.810 176.087 176.870 0.045 0.000 1.014 68 L CA 0.127 54.992 54.840 0.043 0.000 0.814 68 L CB 1.903 43.997 42.059 0.059 0.000 1.257 68 L HN 0.816 nan 8.230 nan 0.000 0.424 69 S N 3.700 119.377 115.700 -0.038 0.000 2.482 69 S HA 0.821 5.311 4.470 0.034 0.000 0.303 69 S C -0.796 173.717 174.600 -0.144 0.000 1.091 69 S CA -0.538 57.624 58.200 -0.064 0.000 1.057 69 S CB 1.703 64.773 63.200 -0.217 0.000 1.031 69 S HN 0.679 nan 8.310 nan 0.000 0.485 70 V N 0.161 120.025 119.914 -0.084 0.000 2.960 70 V HA 0.964 5.104 4.120 0.034 0.000 0.315 70 V C -1.109 174.961 176.094 -0.040 0.000 1.087 70 V CA -0.774 61.478 62.300 -0.078 0.000 0.982 70 V CB 2.109 33.935 31.823 0.004 0.000 1.039 70 V HN 0.766 nan 8.190 nan 0.000 0.437 71 D N 0.008 120.424 120.400 0.026 0.000 2.648 71 D HA 0.505 5.165 4.640 0.034 0.000 0.244 71 D C -1.659 174.778 176.300 0.230 0.000 1.244 71 D CA -0.199 53.852 54.000 0.086 0.000 0.772 71 D CB 2.464 43.294 40.800 0.051 0.000 1.379 71 D HN 0.776 nan 8.370 nan 0.000 0.428 72 V N 0.900 120.912 119.914 0.163 0.000 2.713 72 V HA 0.940 5.080 4.120 0.034 0.000 0.307 72 V C 0.023 176.071 176.094 -0.076 0.000 1.052 72 V CA 0.146 62.515 62.300 0.115 0.000 0.967 72 V CB 1.496 33.352 31.823 0.055 0.000 1.019 72 V HN 0.636 nan 8.190 nan 0.000 0.459 73 G N 3.648 112.175 108.800 -0.456 0.000 2.544 73 G HA2 0.652 4.632 3.960 0.034 0.000 0.313 73 G HA3 0.652 4.632 3.960 0.034 0.000 0.313 73 G C -0.695 173.952 174.900 -0.422 0.000 1.316 73 G CA 0.084 44.676 45.100 -0.847 0.000 0.944 73 G HN 1.276 nan 8.290 nan 0.000 0.489 74 S N 1.403 116.952 115.700 -0.251 0.000 2.595 74 S HA 0.696 5.186 4.470 0.034 0.000 0.281 74 S C -0.817 173.717 174.600 -0.110 0.000 1.117 74 S CA -0.952 57.158 58.200 -0.150 0.000 0.873 74 S CB 2.355 65.501 63.200 -0.090 0.000 1.108 74 S HN 0.533 nan 8.310 nan 0.000 0.477 75 Q N 0.783 120.535 119.800 -0.080 0.000 2.616 75 Q HA 0.598 4.958 4.340 0.034 0.000 0.250 75 Q C -0.120 175.858 176.000 -0.038 0.000 0.991 75 Q CA -0.329 55.441 55.803 -0.055 0.000 0.707 75 Q CB 1.341 30.048 28.738 -0.052 0.000 1.247 75 Q HN 1.474 nan 8.270 nan 0.000 0.491 76 G N 2.272 111.054 108.800 -0.030 0.000 2.690 76 G HA2 -0.148 3.832 3.960 0.034 0.000 0.686 76 G HA3 -0.148 3.832 3.960 0.034 0.000 0.686 76 G C -1.090 173.799 174.900 -0.018 0.000 1.277 76 G CA -0.902 44.186 45.100 -0.019 0.000 0.799 76 G HN 0.526 nan 8.290 nan 0.000 0.613 77 N N 0.687 119.381 118.700 -0.009 0.000 2.699 77 N HA 0.570 5.330 4.740 0.034 0.000 0.271 77 N C -2.385 173.128 175.510 0.005 0.000 1.216 77 N CA -0.910 52.137 53.050 -0.005 0.000 0.844 77 N CB 1.233 39.715 38.487 -0.008 0.000 1.462 77 N HN 0.578 nan 8.380 nan 0.000 0.555 78 P HA 0.530 nan 4.420 nan 0.000 0.268 78 P C 0.143 177.442 177.300 -0.001 0.000 1.205 78 P CA -0.194 62.910 63.100 0.006 0.000 0.771 78 P CB 1.095 32.806 31.700 0.018 0.000 0.858 79 G N 0.458 109.252 108.800 -0.010 0.000 2.570 79 G HA2 0.403 4.383 3.960 0.034 0.000 0.310 79 G HA3 0.403 4.383 3.960 0.034 0.000 0.310 79 G C -1.137 173.749 174.900 -0.025 0.000 1.266 79 G CA -0.901 44.190 45.100 -0.016 0.000 0.825 79 G HN 0.471 nan 8.290 nan 0.000 0.483 80 I N 1.095 121.645 120.570 -0.034 0.000 2.618 80 I HA 0.354 4.544 4.170 0.034 0.000 0.284 80 I C 0.412 176.492 176.117 -0.062 0.000 1.146 80 I CA -0.170 61.104 61.300 -0.044 0.000 1.425 80 I CB 1.040 39.010 38.000 -0.049 0.000 1.383 80 I HN 0.384 nan 8.210 nan 0.000 0.562 81 V N 3.584 123.464 119.914 -0.057 0.000 2.735 81 V HA 0.786 4.926 4.120 0.034 0.000 0.310 81 V C -0.685 175.366 176.094 -0.073 0.000 1.061 81 V CA -0.522 61.741 62.300 -0.060 0.000 0.913 81 V CB 1.772 33.587 31.823 -0.013 0.000 1.005 81 V HN 0.919 nan 8.190 nan 0.000 0.428 82 E N 3.909 124.045 120.200 -0.106 0.000 2.449 82 E HA 0.772 5.142 4.350 0.034 0.000 0.278 82 E C -1.861 174.734 176.600 -0.008 0.000 0.992 82 E CA -0.969 55.354 56.400 -0.129 0.000 0.807 82 E CB 2.743 32.347 29.700 -0.160 0.000 1.350 82 E HN 1.153 nan 8.360 nan 0.000 0.462 83 Y N -1.094 119.248 120.300 0.071 0.000 2.638 83 Y HA 0.691 5.263 4.550 0.036 0.000 0.335 83 Y C -1.636 174.388 175.900 0.207 0.000 1.155 83 Y CA -1.132 57.071 58.100 0.172 0.000 1.046 83 Y CB 1.386 39.911 38.460 0.110 0.000 1.303 83 Y HN 0.878 nan 8.280 nan 0.000 0.460 84 K N 0.698 121.346 120.400 0.412 0.000 2.556 84 K HA 0.865 5.205 4.320 0.034 0.000 0.274 84 K C -1.307 175.085 176.600 -0.347 0.000 0.966 84 K CA -1.051 55.248 56.287 0.021 0.000 0.865 84 K CB 2.377 34.769 32.500 -0.180 0.000 1.444 84 K HN 1.234 nan 8.250 nan 0.000 0.433 85 G N 0.743 108.840 108.800 -1.172 0.000 2.513 85 G HA2 0.614 4.594 3.960 0.034 0.000 0.317 85 G HA3 0.614 4.594 3.960 0.034 0.000 0.317 85 G C -0.931 173.456 174.900 -0.854 0.000 1.277 85 G CA -0.704 43.593 45.100 -1.339 0.000 0.955 85 G HN 0.770 nan 8.290 nan 0.000 0.484 86 V N -0.644 118.974 119.914 -0.493 0.000 3.078 86 V HA 0.656 4.796 4.120 0.034 0.000 0.311 86 V C -0.673 175.303 176.094 -0.195 0.000 1.138 86 V CA -1.283 60.823 62.300 -0.322 0.000 1.007 86 V CB 2.188 33.852 31.823 -0.265 0.000 1.045 86 V HN 0.654 nan 8.190 nan 0.000 0.432 87 D N 1.771 122.101 120.400 -0.115 0.000 2.383 87 D HA 0.127 4.787 4.640 0.034 0.000 0.252 87 D C 1.088 177.385 176.300 -0.005 0.000 1.166 87 D CA 0.479 54.463 54.000 -0.027 0.000 0.879 87 D CB 1.947 42.750 40.800 0.005 0.000 1.164 87 D HN 0.781 nan 8.370 nan 0.000 0.462 88 T N 3.908 118.490 114.554 0.047 0.000 2.759 88 T HA -0.179 4.191 4.350 0.034 0.000 0.269 88 T C 1.737 176.590 174.700 0.254 0.000 1.042 88 T CA 1.082 63.232 62.100 0.083 0.000 1.140 88 T CB 0.168 69.114 68.868 0.131 0.000 0.864 88 T HN 0.476 nan 8.240 nan 0.000 0.455 89 K N 0.553 121.111 120.400 0.263 0.000 2.021 89 K HA -0.078 4.262 4.320 0.034 0.000 0.205 89 K C 2.547 179.178 176.600 0.052 0.000 1.047 89 K CA 1.625 58.047 56.287 0.225 0.000 0.943 89 K CB -0.126 32.467 32.500 0.155 0.000 0.725 89 K HN 0.448 nan 8.250 nan 0.000 0.439 90 T N -3.566 111.003 114.554 0.025 0.000 3.057 90 T HA 0.184 4.554 4.350 0.034 0.000 0.254 90 T C 1.352 176.033 174.700 -0.031 0.000 1.094 90 T CA 0.717 62.807 62.100 -0.017 0.000 1.088 90 T CB 0.385 69.243 68.868 -0.016 0.000 0.934 90 T HN 0.445 nan 8.240 nan 0.000 0.497 91 G N 1.559 110.338 108.800 -0.035 0.000 2.179 91 G HA2 -0.306 3.674 3.960 0.034 0.000 0.260 91 G HA3 -0.306 3.674 3.960 0.034 0.000 0.260 91 G C -0.109 174.734 174.900 -0.096 0.000 0.977 91 G CA 0.317 45.372 45.100 -0.074 0.000 0.641 91 G HN 0.940 nan 8.290 nan 0.000 0.533 92 E N 0.707 120.863 120.200 -0.073 0.000 2.480 92 E HA 0.302 4.673 4.350 0.034 0.000 0.258 92 E C 0.531 177.059 176.600 -0.121 0.000 0.984 92 E CA -0.325 56.030 56.400 -0.076 0.000 0.930 92 E CB 0.512 30.188 29.700 -0.041 0.000 0.936 92 E HN 0.196 nan 8.360 nan 0.000 0.466 93 V N 7.233 127.067 119.914 -0.135 0.000 2.470 93 V HA -0.014 4.126 4.120 0.034 0.000 0.276 93 V C 1.148 177.143 176.094 -0.165 0.000 1.040 93 V CA 0.180 62.365 62.300 -0.192 0.000 1.008 93 V CB 0.788 32.507 31.823 -0.173 0.000 0.990 93 V HN 0.752 nan 8.190 nan 0.000 0.477 94 L N 5.418 126.478 121.223 -0.272 0.000 2.515 94 L HA 0.369 4.729 4.340 0.034 0.000 0.223 94 L C 0.213 177.030 176.870 -0.088 0.000 1.079 94 L CA 0.523 55.244 54.840 -0.198 0.000 0.857 94 L CB 0.117 41.972 42.059 -0.339 0.000 1.050 94 L HN 0.725 nan 8.230 nan 0.000 0.476 95 F N -2.076 117.764 119.950 -0.183 0.000 2.703 95 F HA 0.664 5.209 4.527 0.029 0.000 0.308 95 F C -1.341 174.401 175.800 -0.096 0.000 1.126 95 F CA -1.332 56.607 58.000 -0.101 0.000 0.959 95 F CB 1.114 40.090 39.000 -0.041 0.000 1.297 95 F HN -0.230 nan 8.300 nan 0.000 0.441 96 E N 1.241 121.545 120.200 0.174 0.000 2.321 96 E HA 0.428 4.799 4.350 0.034 0.000 0.278 96 E C -1.740 174.746 176.600 -0.189 0.000 0.902 96 E CA -1.237 55.160 56.400 -0.006 0.000 0.758 96 E CB 2.980 32.654 29.700 -0.043 0.000 1.213 96 E HN 0.654 nan 8.360 nan 0.000 0.426 97 R N 2.162 122.366 120.500 -0.494 0.000 2.312 97 R HA 0.142 4.502 4.340 0.034 0.000 0.311 97 R C -0.397 175.691 176.300 -0.354 0.000 1.004 97 R CA -0.343 55.367 56.100 -0.650 0.000 0.902 97 R CB 0.807 30.249 30.300 -1.429 0.000 1.073 97 R HN 0.543 nan 8.270 nan 0.000 0.457 98 E N 5.178 125.238 120.200 -0.234 0.000 2.452 98 E HA 0.047 4.417 4.350 0.034 0.000 0.261 98 E C -1.918 174.599 176.600 -0.138 0.000 0.987 98 E CA -1.509 54.807 56.400 -0.140 0.000 0.926 98 E CB 0.477 30.118 29.700 -0.098 0.000 0.934 98 E HN 0.450 nan 8.360 nan 0.000 0.452 99 P HA -0.042 nan 4.420 nan 0.000 0.264 99 P C -0.955 176.306 177.300 -0.065 0.000 1.183 99 P CA 0.512 63.559 63.100 -0.088 0.000 0.763 99 P CB 0.338 31.997 31.700 -0.069 0.000 0.807 100 I N 6.911 127.448 120.570 -0.055 0.000 2.321 100 I HA 0.232 4.422 4.170 0.034 0.000 0.291 100 I C -1.401 174.701 176.117 -0.025 0.000 0.998 100 I CA -2.153 59.128 61.300 -0.031 0.000 1.227 100 I CB 1.408 39.398 38.000 -0.016 0.000 1.368 100 I HN 0.316 nan 8.210 nan 0.000 0.466 101 P HA -0.140 nan 4.420 nan 0.000 0.217 101 P C -0.058 177.238 177.300 -0.008 0.000 1.158 101 P CA 1.545 64.639 63.100 -0.010 0.000 0.887 101 P CB 0.194 31.894 31.700 -0.001 0.000 0.792 102 I N -1.847 118.722 120.570 -0.001 0.000 2.534 102 I HA 0.581 4.771 4.170 0.034 0.000 0.288 102 I C 0.421 176.531 176.117 -0.011 0.000 1.077 102 I CA -0.318 60.983 61.300 0.001 0.000 1.051 102 I CB 1.417 39.429 38.000 0.020 0.000 1.234 102 I HN -0.009 nan 8.210 nan 0.000 0.425 103 G N 3.529 112.316 108.800 -0.022 0.000 2.506 103 G HA2 0.597 4.577 3.960 0.034 0.000 0.292 103 G HA3 0.597 4.577 3.960 0.034 0.000 0.292 103 G C -0.979 173.901 174.900 -0.034 0.000 1.425 103 G CA -0.399 44.671 45.100 -0.050 0.000 0.788 103 G HN 0.598 nan 8.290 nan 0.000 0.490 104 T N -1.616 112.914 114.554 -0.040 0.000 2.944 104 T HA 0.406 4.776 4.350 0.034 0.000 0.284 104 T C 1.558 176.261 174.700 0.004 0.000 1.010 104 T CA 0.091 62.187 62.100 -0.008 0.000 1.025 104 T CB 1.660 70.537 68.868 0.015 0.000 1.079 104 T HN 0.691 nan 8.240 nan 0.000 0.516 105 N N 2.393 121.093 118.700 -0.000 0.000 2.069 105 N HA -0.208 4.552 4.740 0.034 0.000 0.191 105 N C 1.138 176.647 175.510 -0.002 0.000 1.031 105 N CA 1.568 54.613 53.050 -0.008 0.000 0.852 105 N CB -1.102 37.373 38.487 -0.021 0.000 1.018 105 N HN 0.624 nan 8.380 nan 0.000 0.423 106 N N 0.768 119.459 118.700 -0.015 0.000 2.166 106 N HA -0.051 4.709 4.740 0.034 0.000 0.186 106 N C 1.870 177.453 175.510 0.123 0.000 1.019 106 N CA 1.060 54.060 53.050 -0.083 0.000 0.856 106 N CB -0.302 38.037 38.487 -0.247 0.000 0.993 106 N HN 0.398 nan 8.380 nan 0.000 0.426 107 M N 0.183 119.909 119.600 0.210 0.000 2.117 107 M HA -0.046 4.454 4.480 0.034 0.000 0.262 107 M C 2.254 178.679 176.300 0.208 0.000 1.065 107 M CA 1.584 57.025 55.300 0.235 0.000 1.114 107 M CB -0.477 32.111 32.600 -0.020 0.000 1.361 107 M HN 0.164 nan 8.290 nan 0.000 0.408 108 G N -0.182 108.691 108.800 0.121 0.000 2.408 108 G HA2 -0.159 3.821 3.960 0.034 0.000 0.217 108 G HA3 -0.159 3.821 3.960 0.034 0.000 0.217 108 G C 1.431 176.372 174.900 0.067 0.000 1.150 108 G CA 0.505 45.682 45.100 0.128 0.000 0.776 108 G HN 0.369 nan 8.290 nan 0.000 0.542 109 E N 0.039 120.275 120.200 0.061 0.000 2.106 109 E HA -0.096 4.274 4.350 0.034 0.000 0.192 109 E C 2.060 178.680 176.600 0.033 0.000 0.984 109 E CA 0.500 56.909 56.400 0.015 0.000 0.806 109 E CB -0.302 29.389 29.700 -0.015 0.000 0.750 109 E HN 0.489 nan 8.360 nan 0.000 0.458 110 F N 1.765 121.713 119.950 -0.003 0.000 2.084 110 F HA -0.136 4.412 4.527 0.036 0.000 0.296 110 F C 2.177 177.953 175.800 -0.040 0.000 1.111 110 F CA 1.149 59.195 58.000 0.077 0.000 1.224 110 F CB -0.379 38.816 39.000 0.324 0.000 0.991 110 F HN -0.114 nan 8.300 nan 0.000 0.471 111 L N 0.059 121.228 121.223 -0.089 0.000 2.079 111 L HA -0.231 4.129 4.340 0.034 0.000 0.210 111 L C 2.791 179.223 176.870 -0.729 0.000 1.081 111 L CA 1.208 55.851 54.840 -0.328 0.000 0.752 111 L CB -1.315 40.712 42.059 -0.054 0.000 0.896 111 L HN 0.297 nan 8.230 nan 0.000 0.433 112 A N 0.341 122.641 122.820 -0.868 0.000 1.902 112 A HA -0.177 4.164 4.320 0.034 0.000 0.217 112 A C 2.197 179.569 177.584 -0.354 0.000 1.181 112 A CA 1.529 53.030 52.037 -0.895 0.000 0.623 112 A CB -0.577 18.163 19.000 -0.433 0.000 0.818 112 A HN 0.360 nan 8.150 nan 0.000 0.443 113 I N -0.546 119.852 120.570 -0.286 0.000 2.202 113 I HA -0.183 4.007 4.170 0.034 0.000 0.242 113 I C 2.314 178.246 176.117 -0.308 0.000 1.091 113 I CA 1.011 62.187 61.300 -0.207 0.000 1.368 113 I CB -0.334 37.577 38.000 -0.149 0.000 1.058 113 I HN 0.141 nan 8.210 nan 0.000 0.410 114 V N 0.360 120.001 119.914 -0.457 0.000 2.343 114 V HA -0.327 3.813 4.120 0.034 0.000 0.247 114 V C 2.493 178.273 176.094 -0.524 0.000 1.051 114 V CA 2.227 64.233 62.300 -0.490 0.000 1.036 114 V CB -0.946 30.547 31.823 -0.551 0.000 0.654 114 V HN 0.459 nan 8.190 nan 0.000 0.451 115 H N 0.711 119.452 119.070 -0.549 0.000 2.387 115 H HA -0.068 4.510 4.556 0.037 0.000 0.299 115 H C 2.217 177.185 175.328 -0.600 0.000 1.090 115 H CA 1.714 57.402 56.048 -0.599 0.000 1.332 115 H CB -0.516 28.908 29.762 -0.564 0.000 1.386 115 H HN 0.365 nan 8.280 nan 0.000 0.516 116 G N 0.232 108.834 108.800 -0.330 0.000 2.418 116 G HA2 -0.223 3.758 3.960 0.034 0.000 0.217 116 G HA3 -0.223 3.758 3.960 0.034 0.000 0.217 116 G C 1.739 176.540 174.900 -0.165 0.000 1.158 116 G CA 0.868 45.925 45.100 -0.073 0.000 0.771 116 G HN 0.407 nan 8.290 nan 0.000 0.545 117 L N -0.215 120.820 121.223 -0.314 0.000 2.046 117 L HA -0.083 4.278 4.340 0.034 0.000 0.208 117 L C 3.231 179.864 176.870 -0.396 0.000 1.077 117 L CA 1.213 55.847 54.840 -0.343 0.000 0.747 117 L CB -0.291 41.474 42.059 -0.491 0.000 0.896 117 L HN 0.180 nan 8.230 nan 0.000 0.432 118 R N -1.382 118.666 120.500 -0.753 0.000 2.075 118 R HA -0.198 4.163 4.340 0.034 0.000 0.232 118 R C 2.277 178.304 176.300 -0.455 0.000 1.126 118 R CA 1.528 57.130 56.100 -0.831 0.000 0.963 118 R CB -0.605 28.964 30.300 -1.219 0.000 0.858 118 R HN 0.269 nan 8.270 nan 0.000 0.435 119 Y N 1.840 121.787 120.300 -0.588 0.000 2.128 119 Y HA -0.203 4.365 4.550 0.030 0.000 0.284 119 Y C 1.972 177.777 175.900 -0.158 0.000 1.154 119 Y CA 1.574 59.451 58.100 -0.372 0.000 1.149 119 Y CB -0.218 38.046 38.460 -0.327 0.000 0.976 119 Y HN -0.076 nan 8.280 nan 0.000 0.505 120 L N 0.228 121.452 121.223 0.002 0.000 2.056 120 L HA -0.211 4.149 4.340 0.034 0.000 0.207 120 L C 2.601 179.438 176.870 -0.055 0.000 1.078 120 L CA 1.823 56.656 54.840 -0.011 0.000 0.749 120 L CB -0.629 41.474 42.059 0.074 0.000 0.901 120 L HN 0.163 nan 8.230 nan 0.000 0.433 121 K N 0.150 120.535 120.400 -0.025 0.000 2.057 121 K HA -0.205 4.135 4.320 0.034 0.000 0.207 121 K C 2.047 178.644 176.600 -0.004 0.000 1.049 121 K CA 1.274 57.590 56.287 0.048 0.000 0.931 121 K CB 0.067 32.676 32.500 0.182 0.000 0.714 121 K HN 0.153 nan 8.250 nan 0.000 0.440 122 E N 0.497 120.647 120.200 -0.084 0.000 2.204 122 E HA -0.154 4.217 4.350 0.034 0.000 0.195 122 E C 1.407 177.934 176.600 -0.122 0.000 0.990 122 E CA 1.069 57.408 56.400 -0.101 0.000 0.821 122 E CB 0.104 29.705 29.700 -0.165 0.000 0.750 122 E HN 0.312 nan 8.360 nan 0.000 0.477 123 R N -0.032 120.364 120.500 -0.172 0.000 2.427 123 R HA 0.161 4.521 4.340 0.034 0.000 0.262 123 R C -0.098 176.160 176.300 -0.070 0.000 0.943 123 R CA -0.027 55.984 56.100 -0.149 0.000 1.081 123 R CB -0.026 30.127 30.300 -0.246 0.000 1.166 123 R HN 0.159 nan 8.270 nan 0.000 0.534 124 N N 0.393 119.071 118.700 -0.036 0.000 2.721 124 N HA -0.202 4.559 4.740 0.034 0.000 0.249 124 N C -0.719 174.795 175.510 0.007 0.000 1.072 124 N CA 0.602 53.651 53.050 -0.001 0.000 0.710 124 N CB -0.595 37.893 38.487 0.001 0.000 0.993 124 N HN 0.091 nan 8.380 nan 0.000 0.547 125 S N -0.479 115.224 115.700 0.005 0.000 2.508 125 S HA 0.393 4.884 4.470 0.034 0.000 0.284 125 S C 0.959 175.584 174.600 0.043 0.000 1.192 125 S CA -0.614 57.600 58.200 0.024 0.000 1.070 125 S CB 1.143 64.361 63.200 0.031 0.000 1.004 125 S HN 0.265 nan 8.310 nan 0.000 0.493 126 R N 2.292 122.818 120.500 0.044 0.000 2.388 126 R HA 0.184 4.544 4.340 0.034 0.000 0.247 126 R C 0.072 176.398 176.300 0.044 0.000 0.931 126 R CA -0.070 56.059 56.100 0.048 0.000 1.082 126 R CB 0.232 30.557 30.300 0.042 0.000 1.135 126 R HN 0.510 nan 8.270 nan 0.000 0.525 127 K N 2.259 122.687 120.400 0.046 0.000 2.414 127 K HA 0.065 4.405 4.320 0.034 0.000 0.272 127 K C -2.124 174.487 176.600 0.018 0.000 0.993 127 K CA -1.158 55.152 56.287 0.039 0.000 0.964 127 K CB 0.298 32.834 32.500 0.060 0.000 0.925 127 K HN -0.052 nan 8.250 nan 0.000 0.487 128 P HA 0.230 nan 4.420 nan 0.000 0.277 128 P C -0.557 176.682 177.300 -0.102 0.000 1.271 128 P CA -0.231 62.819 63.100 -0.084 0.000 0.795 128 P CB 0.809 32.407 31.700 -0.170 0.000 1.101 129 I N 0.294 120.789 120.570 -0.126 0.000 2.474 129 I HA 0.327 4.518 4.170 0.034 0.000 0.294 129 I C -0.339 175.708 176.117 -0.117 0.000 1.005 129 I CA -0.913 60.343 61.300 -0.074 0.000 1.113 129 I CB 1.451 39.437 38.000 -0.024 0.000 1.289 129 I HN 0.281 nan 8.210 nan 0.000 0.436 130 Y N 3.699 124.038 120.300 0.064 0.000 2.360 130 Y HA 0.498 5.078 4.550 0.050 0.000 0.337 130 Y C 0.374 176.316 175.900 0.070 0.000 1.039 130 Y CA -0.165 58.013 58.100 0.129 0.000 1.109 130 Y CB 2.077 40.667 38.460 0.217 0.000 1.201 130 Y HN 0.492 nan 8.280 nan 0.000 0.458 131 S N 1.129 117.010 115.700 0.301 0.000 2.546 131 S HA 0.243 4.733 4.470 0.034 0.000 0.274 131 S C -0.628 174.098 174.600 0.211 0.000 1.121 131 S CA -0.878 57.420 58.200 0.164 0.000 0.887 131 S CB 0.949 64.201 63.200 0.087 0.000 1.094 131 S HN 0.758 nan 8.310 nan 0.000 0.474 132 D N 1.483 121.972 120.400 0.148 0.000 2.363 132 D HA 0.178 4.838 4.640 0.034 0.000 0.214 132 D C 0.272 176.610 176.300 0.062 0.000 1.093 132 D CA -0.088 54.005 54.000 0.155 0.000 0.837 132 D CB 0.259 41.161 40.800 0.169 0.000 0.948 132 D HN 0.211 nan 8.370 nan 0.000 0.507 133 S N 0.355 116.072 115.700 0.029 0.000 2.415 133 S HA 0.104 4.594 4.470 0.034 0.000 0.313 133 S C 1.055 175.616 174.600 -0.065 0.000 1.067 133 S CA -0.540 57.637 58.200 -0.038 0.000 1.099 133 S CB 0.865 64.025 63.200 -0.067 0.000 0.991 133 S HN 0.175 nan 8.310 nan 0.000 0.491 134 Q N 2.865 122.620 119.800 -0.074 0.000 2.077 134 Q HA -0.146 4.214 4.340 0.034 0.000 0.206 134 Q C 1.652 177.560 176.000 -0.154 0.000 0.989 134 Q CA 2.434 58.189 55.803 -0.081 0.000 0.853 134 Q CB -0.248 28.445 28.738 -0.076 0.000 0.907 134 Q HN 0.802 nan 8.270 nan 0.000 0.418 135 T N 0.304 114.696 114.554 -0.270 0.000 2.622 135 T HA -0.188 4.182 4.350 0.034 0.000 0.266 135 T C 1.754 176.028 174.700 -0.711 0.000 1.047 135 T CA 1.421 63.187 62.100 -0.556 0.000 1.159 135 T CB -0.461 67.974 68.868 -0.721 0.000 0.863 135 T HN 0.464 nan 8.240 nan 0.000 0.422 136 A N 0.926 123.463 122.820 -0.472 0.000 1.940 136 A HA -0.043 4.297 4.320 0.034 0.000 0.219 136 A C 2.309 179.936 177.584 0.072 0.000 1.176 136 A CA 1.303 53.256 52.037 -0.141 0.000 0.631 136 A CB -0.854 18.139 19.000 -0.012 0.000 0.814 136 A HN 0.547 nan 8.150 nan 0.000 0.446 137 I N -0.688 119.886 120.570 0.008 0.000 2.226 137 I HA -0.266 3.924 4.170 0.034 0.000 0.245 137 I C 2.562 178.747 176.117 0.114 0.000 1.100 137 I CA 1.884 63.225 61.300 0.070 0.000 1.374 137 I CB -0.226 37.800 38.000 0.043 0.000 1.057 137 I HN 0.386 nan 8.210 nan 0.000 0.413 138 K N 0.312 120.749 120.400 0.062 0.000 2.057 138 K HA -0.202 4.139 4.320 0.034 0.000 0.206 138 K C 2.142 178.919 176.600 0.296 0.000 1.050 138 K CA 1.383 57.747 56.287 0.129 0.000 0.935 138 K CB -0.125 32.418 32.500 0.072 0.000 0.715 138 K HN 0.185 nan 8.250 nan 0.000 0.439 139 W N 0.880 122.254 121.300 0.122 0.000 2.338 139 W HA -0.154 4.524 4.660 0.030 0.000 0.304 139 W C 2.068 178.767 176.519 0.300 0.000 1.212 139 W CA 0.515 57.935 57.345 0.125 0.000 1.264 139 W CB -1.070 28.387 29.460 -0.005 0.000 1.142 139 W HN -0.082 nan 8.180 nan 0.000 0.512 140 V N 0.560 120.841 119.914 0.611 0.000 2.358 140 V HA -0.295 3.845 4.120 0.034 0.000 0.246 140 V C 2.412 178.711 176.094 0.342 0.000 1.047 140 V CA 2.195 64.773 62.300 0.464 0.000 1.035 140 V CB -0.946 31.026 31.823 0.248 0.000 0.658 140 V HN 0.127 nan 8.190 nan 0.000 0.452 141 K N 0.181 120.745 120.400 0.274 0.000 2.044 141 K HA -0.249 4.091 4.320 0.034 0.000 0.210 141 K C 1.574 178.293 176.600 0.198 0.000 1.049 141 K CA 2.114 58.529 56.287 0.212 0.000 0.927 141 K CB -0.208 32.390 32.500 0.162 0.000 0.713 141 K HN 0.466 nan 8.250 nan 0.000 0.443 142 D N 0.436 120.964 120.400 0.213 0.000 2.355 142 D HA -0.015 4.645 4.640 0.034 0.000 0.218 142 D C -0.150 176.253 176.300 0.172 0.000 1.004 142 D CA 0.395 54.495 54.000 0.166 0.000 0.880 142 D CB 0.252 41.143 40.800 0.151 0.000 0.911 142 D HN 0.205 nan 8.370 nan 0.000 0.528 143 K N -0.450 120.100 120.400 0.250 0.000 3.117 143 K HA -0.234 4.106 4.320 0.034 0.000 0.269 143 K C -0.096 176.624 176.600 0.200 0.000 1.098 143 K CA 0.506 56.956 56.287 0.272 0.000 0.785 143 K CB -1.048 31.575 32.500 0.204 0.000 1.242 143 K HN 0.027 nan 8.250 nan 0.000 0.491 144 K N 0.394 120.872 120.400 0.130 0.000 2.619 144 K HA 0.480 4.820 4.320 0.034 0.000 0.251 144 K C -1.378 174.943 176.600 -0.466 0.000 0.987 144 K CA -0.103 56.129 56.287 -0.093 0.000 0.844 144 K CB 1.693 34.153 32.500 -0.066 0.000 1.237 144 K HN 0.154 nan 8.250 nan 0.000 0.447 145 A N 4.818 127.115 122.820 -0.872 0.000 2.650 145 A HA 0.248 4.588 4.320 0.034 0.000 0.320 145 A C -0.086 176.528 177.584 -1.617 0.000 1.466 145 A CA -0.370 50.572 52.037 -1.825 0.000 1.099 145 A CB -0.233 17.668 19.000 -1.831 0.000 1.136 145 A HN 0.683 nan 8.150 nan 0.000 0.532 146 K N 2.471 121.824 120.400 -1.746 0.000 3.000 146 K HA 0.107 4.447 4.320 0.034 0.000 0.265 146 K C 0.435 176.783 176.600 -0.420 0.000 1.260 146 K CA -0.006 55.871 56.287 -0.684 0.000 1.209 146 K CB -0.271 32.096 32.500 -0.222 0.000 1.484 146 K HN 0.620 nan 8.250 nan 0.000 0.283 147 S N 0.030 115.424 115.700 -0.510 0.000 2.580 147 S HA 0.041 4.531 4.470 0.034 0.000 0.274 147 S C 1.219 175.912 174.600 0.155 0.000 1.329 147 S CA -0.369 57.776 58.200 -0.092 0.000 1.036 147 S CB 1.151 64.184 63.200 -0.278 0.000 0.919 147 S HN 0.558 nan 8.310 nan 0.000 0.515 148 T N 2.799 117.459 114.554 0.177 0.000 3.086 148 T HA 0.202 4.572 4.350 0.034 0.000 0.250 148 T C 0.551 175.377 174.700 0.211 0.000 1.074 148 T CA -0.347 61.855 62.100 0.170 0.000 0.988 148 T CB -0.294 68.648 68.868 0.123 0.000 0.988 148 T HN 0.430 nan 8.240 nan 0.000 0.530 149 L N 3.148 124.531 121.223 0.266 0.000 2.559 149 L HA 0.296 4.656 4.340 0.034 0.000 0.274 149 L C 0.448 177.575 176.870 0.428 0.000 1.205 149 L CA -0.170 54.841 54.840 0.285 0.000 0.907 149 L CB 0.488 42.652 42.059 0.175 0.000 1.153 149 L HN 0.150 nan 8.230 nan 0.000 0.490 150 V N 7.325 127.389 119.914 0.250 0.000 2.788 150 V HA 0.068 4.208 4.120 0.034 0.000 0.307 150 V C 0.635 176.847 176.094 0.197 0.000 1.069 150 V CA 0.021 62.416 62.300 0.158 0.000 1.173 150 V CB 0.198 32.076 31.823 0.091 0.000 0.925 150 V HN 0.832 nan 8.190 nan 0.000 0.492 151 R N 5.361 125.834 120.500 -0.046 0.000 2.204 151 R HA 0.416 4.776 4.340 0.034 0.000 0.341 151 R C -0.418 175.843 176.300 -0.066 0.000 1.035 151 R CA -0.254 55.722 56.100 -0.207 0.000 0.887 151 R CB 0.467 30.430 30.300 -0.562 0.000 1.114 151 R HN 0.991 nan 8.270 nan 0.000 0.473 152 N N -0.143 118.576 118.700 0.031 0.000 3.316 152 N HA 0.018 4.778 4.740 0.034 0.000 0.300 152 N C 0.569 176.109 175.510 0.049 0.000 1.567 152 N CA -0.863 52.202 53.050 0.025 0.000 0.821 152 N CB 0.316 38.822 38.487 0.031 0.000 1.748 152 N HN 0.197 nan 8.380 nan 0.000 0.603 153 E N 0.311 120.533 120.200 0.035 0.000 2.097 153 E HA -0.302 4.068 4.350 0.034 0.000 0.196 153 E C 0.774 177.406 176.600 0.053 0.000 1.000 153 E CA 2.100 58.523 56.400 0.038 0.000 0.804 153 E CB -0.539 29.177 29.700 0.026 0.000 0.740 153 E HN 0.915 nan 8.360 nan 0.000 0.454 154 E N 1.193 121.427 120.200 0.057 0.000 2.371 154 E HA -0.043 4.327 4.350 0.034 0.000 0.194 154 E C 1.424 178.074 176.600 0.084 0.000 1.012 154 E CA 1.250 57.685 56.400 0.059 0.000 0.860 154 E CB -0.224 29.504 29.700 0.046 0.000 0.811 154 E HN 0.320 nan 8.360 nan 0.000 0.502 155 T N -2.847 111.785 114.554 0.130 0.000 3.105 155 T HA 0.505 4.875 4.350 0.034 0.000 0.253 155 T C 1.715 176.579 174.700 0.273 0.000 1.047 155 T CA 0.125 62.345 62.100 0.200 0.000 0.944 155 T CB 0.788 69.847 68.868 0.317 0.000 1.016 155 T HN 0.212 nan 8.240 nan 0.000 0.544 156 A N 1.844 124.773 122.820 0.183 0.000 1.908 156 A HA 0.051 4.391 4.320 0.034 0.000 0.218 156 A C 2.145 179.831 177.584 0.170 0.000 1.181 156 A CA 1.600 53.739 52.037 0.170 0.000 0.627 156 A CB -0.846 18.212 19.000 0.096 0.000 0.818 156 A HN 0.497 nan 8.150 nan 0.000 0.445 157 L N -0.699 120.594 121.223 0.117 0.000 2.005 157 L HA -0.085 4.276 4.340 0.034 0.000 0.207 157 L C 2.225 179.148 176.870 0.089 0.000 1.072 157 L CA 2.113 57.006 54.840 0.089 0.000 0.744 157 L CB -0.577 41.514 42.059 0.053 0.000 0.895 157 L HN 0.369 nan 8.230 nan 0.000 0.433 158 I N -1.356 119.248 120.570 0.055 0.000 2.264 158 I HA -0.288 3.902 4.170 0.034 0.000 0.248 158 I C 2.011 178.107 176.117 -0.035 0.000 1.111 158 I CA 1.575 62.861 61.300 -0.023 0.000 1.382 158 I CB -0.390 37.538 38.000 -0.120 0.000 1.060 158 I HN 0.369 nan 8.210 nan 0.000 0.418 159 W N 0.926 122.252 121.300 0.044 0.000 2.402 159 W HA -0.150 4.530 4.660 0.034 0.000 0.286 159 W C 2.673 179.218 176.519 0.043 0.000 1.221 159 W CA 1.317 58.681 57.345 0.031 0.000 1.257 159 W CB -0.175 29.291 29.460 0.011 0.000 1.120 159 W HN 0.047 nan 8.180 nan 0.000 0.551 160 K N 0.577 121.141 120.400 0.273 0.000 2.057 160 K HA -0.171 4.169 4.320 0.034 0.000 0.206 160 K C 1.772 178.471 176.600 0.165 0.000 1.050 160 K CA 1.320 57.720 56.287 0.189 0.000 0.935 160 K CB -0.474 32.106 32.500 0.133 0.000 0.715 160 K HN 0.186 nan 8.250 nan 0.000 0.439 161 L N 0.686 121.991 121.223 0.138 0.000 2.056 161 L HA -0.152 4.209 4.340 0.034 0.000 0.207 161 L C 2.421 179.392 176.870 0.168 0.000 1.078 161 L CA 0.699 55.615 54.840 0.127 0.000 0.749 161 L CB -0.330 41.791 42.059 0.103 0.000 0.901 161 L HN 0.032 nan 8.230 nan 0.000 0.433 162 V N -0.166 119.850 119.914 0.169 0.000 2.295 162 V HA -0.288 3.853 4.120 0.034 0.000 0.246 162 V C 2.150 178.417 176.094 0.289 0.000 1.049 162 V CA 1.903 64.342 62.300 0.232 0.000 1.024 162 V CB -0.501 31.312 31.823 -0.017 0.000 0.648 162 V HN 0.428 nan 8.190 nan 0.000 0.447 163 D N 0.011 120.573 120.400 0.270 0.000 2.104 163 D HA -0.175 4.485 4.640 0.034 0.000 0.194 163 D C 2.211 178.638 176.300 0.212 0.000 0.994 163 D CA 1.434 55.575 54.000 0.234 0.000 0.830 163 D CB -0.234 40.689 40.800 0.204 0.000 0.959 163 D HN 0.573 nan 8.370 nan 0.000 0.452 164 E N 0.559 120.876 120.200 0.195 0.000 2.204 164 E HA -0.080 4.290 4.350 0.034 0.000 0.194 164 E C 2.050 178.782 176.600 0.219 0.000 0.989 164 E CA 0.798 57.309 56.400 0.184 0.000 0.824 164 E CB 0.005 29.792 29.700 0.145 0.000 0.756 164 E HN 0.197 nan 8.360 nan 0.000 0.477 165 A N 1.606 124.561 122.820 0.225 0.000 1.873 165 A HA -0.220 4.120 4.320 0.034 0.000 0.215 165 A C 1.958 179.730 177.584 0.313 0.000 1.186 165 A CA 1.308 53.464 52.037 0.198 0.000 0.616 165 A CB -0.340 18.733 19.000 0.121 0.000 0.823 165 A HN 0.128 nan 8.150 nan 0.000 0.442 166 E N -0.775 119.659 120.200 0.391 0.000 2.077 166 E HA -0.239 4.131 4.350 0.034 0.000 0.193 166 E C 2.062 178.827 176.600 0.275 0.000 0.989 166 E CA 1.313 57.932 56.400 0.366 0.000 0.800 166 E CB -0.093 29.770 29.700 0.270 0.000 0.746 166 E HN 0.668 nan 8.360 nan 0.000 0.452 167 E N 0.517 120.864 120.200 0.245 0.000 2.058 167 E HA -0.221 4.150 4.350 0.034 0.000 0.194 167 E C 1.607 178.354 176.600 0.245 0.000 0.997 167 E CA 1.447 57.970 56.400 0.204 0.000 0.801 167 E CB -0.470 29.339 29.700 0.183 0.000 0.746 167 E HN 0.369 nan 8.360 nan 0.000 0.450 168 W N 0.758 122.141 121.300 0.138 0.000 2.335 168 W HA -0.155 4.518 4.660 0.021 0.000 0.311 168 W C 1.885 178.553 176.519 0.249 0.000 1.213 168 W CA 1.941 59.373 57.345 0.146 0.000 1.274 168 W CB -0.358 29.072 29.460 -0.050 0.000 1.148 168 W HN 0.126 nan 8.180 nan 0.000 0.498 169 L N 0.355 121.815 121.223 0.396 0.000 2.079 169 L HA -0.262 4.098 4.340 0.034 0.000 0.210 169 L C 1.556 178.501 176.870 0.125 0.000 1.081 169 L CA 1.923 56.955 54.840 0.318 0.000 0.752 169 L CB -0.932 41.358 42.059 0.386 0.000 0.896 169 L HN 0.074 nan 8.230 nan 0.000 0.433 170 N N -1.493 117.266 118.700 0.098 0.000 2.461 170 N HA -0.068 4.692 4.740 0.034 0.000 0.188 170 N C 1.009 176.482 175.510 -0.061 0.000 1.134 170 N CA 0.942 54.008 53.050 0.027 0.000 0.878 170 N CB 0.311 38.829 38.487 0.052 0.000 0.972 170 N HN 0.352 nan 8.380 nan 0.000 0.456 171 T N -3.747 110.737 114.554 -0.116 0.000 3.043 171 T HA 0.245 4.615 4.350 0.034 0.000 0.272 171 T C -0.184 174.110 174.700 -0.677 0.000 0.990 171 T CA -0.230 61.695 62.100 -0.293 0.000 0.897 171 T CB 0.048 68.774 68.868 -0.238 0.000 1.111 171 T HN 0.013 nan 8.240 nan 0.000 0.529 172 H N 1.238 119.995 119.070 -0.522 0.000 2.946 172 H HA 0.693 5.267 4.556 0.030 0.000 0.365 172 H C -0.219 174.880 175.328 -0.380 0.000 1.197 172 H CA -0.624 55.075 56.048 -0.582 0.000 1.131 172 H CB 1.831 30.841 29.762 -1.253 0.000 1.849 172 H HN 0.249 nan 8.280 nan 0.000 0.555 173 T N -0.819 113.660 114.554 -0.125 0.000 2.932 173 T HA 0.744 5.115 4.350 0.034 0.000 0.289 173 T C -1.254 173.460 174.700 0.023 0.000 1.039 173 T CA -0.835 61.151 62.100 -0.190 0.000 1.024 173 T CB 1.366 70.142 68.868 -0.153 0.000 1.090 173 T HN 0.689 nan 8.240 nan 0.000 0.496 174 Y N -1.787 118.536 120.300 0.039 0.000 2.662 174 Y HA 0.614 5.173 4.550 0.014 0.000 0.334 174 Y C -0.402 175.532 175.900 0.056 0.000 1.185 174 Y CA -1.182 56.964 58.100 0.078 0.000 1.074 174 Y CB 0.873 39.422 38.460 0.148 0.000 1.330 174 Y HN 0.650 nan 8.280 nan 0.000 0.458 175 E N -0.041 120.296 120.200 0.229 0.000 2.630 175 E HA 0.153 4.524 4.350 0.034 0.000 0.218 175 E C -0.601 176.106 176.600 0.180 0.000 0.977 175 E CA -0.247 56.237 56.400 0.140 0.000 1.038 175 E CB 0.962 30.704 29.700 0.071 0.000 1.051 175 E HN 0.651 nan 8.360 nan 0.000 0.487 176 T N 4.112 118.819 114.554 0.255 0.000 2.778 176 T HA 0.024 4.394 4.350 0.034 0.000 0.282 176 T C -2.332 172.438 174.700 0.117 0.000 0.983 176 T CA -0.619 61.571 62.100 0.150 0.000 1.193 176 T CB 0.091 69.018 68.868 0.098 0.000 0.938 176 T HN -0.053 nan 8.240 nan 0.000 0.523 177 P HA 0.285 nan 4.420 nan 0.000 0.271 177 P C -0.375 176.920 177.300 -0.010 0.000 1.216 177 P CA -0.262 62.853 63.100 0.025 0.000 0.771 177 P CB 0.449 32.142 31.700 -0.012 0.000 0.864 178 I N 4.341 124.920 120.570 0.014 0.000 2.359 178 I HA 0.256 4.446 4.170 0.034 0.000 0.284 178 I C -0.085 176.032 176.117 -0.000 0.000 1.018 178 I CA -0.463 60.838 61.300 0.002 0.000 1.173 178 I CB 0.448 38.474 38.000 0.044 0.000 1.326 178 I HN 0.082 nan 8.210 nan 0.000 0.462 179 L N 5.471 126.661 121.223 -0.056 0.000 2.334 179 L HA 0.486 4.846 4.340 0.034 0.000 0.275 179 L C 0.025 177.020 176.870 0.209 0.000 1.036 179 L CA -1.017 53.826 54.840 0.004 0.000 0.807 179 L CB 1.318 43.247 42.059 -0.216 0.000 1.231 179 L HN 0.393 nan 8.230 nan 0.000 0.438 180 K N 2.564 123.100 120.400 0.226 0.000 2.312 180 K HA 0.074 4.414 4.320 0.034 0.000 0.287 180 K C -0.808 176.005 176.600 0.356 0.000 1.062 180 K CA -0.194 56.231 56.287 0.230 0.000 0.934 180 K CB 0.552 33.100 32.500 0.080 0.000 1.027 180 K HN 0.523 nan 8.250 nan 0.000 0.478 181 W N 6.531 127.952 121.300 0.202 0.000 2.388 181 W HA 0.136 4.812 4.660 0.027 0.000 0.308 181 W C -0.867 175.557 176.519 -0.158 0.000 1.263 181 W CA -0.395 57.010 57.345 0.101 0.000 1.286 181 W CB 0.603 30.092 29.460 0.047 0.000 1.294 181 W HN 0.629 nan 8.180 nan 0.000 0.493 182 Q N 4.432 123.563 119.800 -1.115 0.000 2.837 182 Q HA -0.001 4.359 4.340 0.034 0.000 0.235 182 Q C 1.507 176.910 176.000 -0.994 0.000 1.348 182 Q CA 0.057 55.159 55.803 -1.169 0.000 0.990 182 Q CB 0.651 28.372 28.738 -1.696 0.000 1.570 182 Q HN 0.451 nan 8.270 nan 0.000 0.575 183 T N 0.968 115.299 114.554 -0.372 0.000 2.737 183 T HA -0.193 4.178 4.350 0.034 0.000 0.269 183 T C 1.385 176.007 174.700 -0.131 0.000 1.040 183 T CA 1.722 63.791 62.100 -0.051 0.000 1.142 183 T CB -0.103 68.834 68.868 0.115 0.000 0.861 183 T HN 0.698 nan 8.240 nan 0.000 0.456 184 D N 1.249 121.521 120.400 -0.214 0.000 2.310 184 D HA -0.111 4.549 4.640 0.034 0.000 0.212 184 D C 1.582 177.759 176.300 -0.205 0.000 0.965 184 D CA 0.973 54.870 54.000 -0.170 0.000 0.879 184 D CB -0.119 40.581 40.800 -0.167 0.000 0.921 184 D HN 0.373 nan 8.370 nan 0.000 0.510 185 K N -1.218 118.954 120.400 -0.379 0.000 2.387 185 K HA 0.113 4.453 4.320 0.034 0.000 0.197 185 K C 1.069 177.601 176.600 -0.114 0.000 1.127 185 K CA -0.074 56.009 56.287 -0.341 0.000 0.950 185 K CB 0.497 32.638 32.500 -0.598 0.000 1.017 185 K HN 0.103 nan 8.250 nan 0.000 0.519 186 W N 1.503 122.663 121.300 -0.232 0.000 3.008 186 W HA 0.378 5.056 4.660 0.030 0.000 0.355 186 W C 0.660 177.222 176.519 0.072 0.000 1.095 186 W CA 0.204 57.438 57.345 -0.185 0.000 1.738 186 W CB -0.274 28.822 29.460 -0.608 0.000 1.091 186 W HN 0.181 nan 8.180 nan 0.000 0.574 187 G N 1.210 110.164 108.800 0.257 0.000 2.725 187 G HA2 0.073 4.054 3.960 0.034 0.000 0.220 187 G HA3 0.073 4.054 3.960 0.034 0.000 0.220 187 G C -0.029 175.114 174.900 0.406 0.000 1.357 187 G CA -0.579 44.681 45.100 0.268 0.000 0.866 187 G HN 0.448 nan 8.290 nan 0.000 0.548 188 A N -0.434 122.538 122.820 0.253 0.000 2.540 188 A HA 0.483 4.824 4.320 0.034 0.000 0.239 188 A C 1.064 178.688 177.584 0.067 0.000 1.061 188 A CA 0.705 52.843 52.037 0.169 0.000 0.758 188 A CB 0.058 19.100 19.000 0.069 0.000 0.991 188 A HN 1.920 nan 8.150 nan 0.000 0.502 189 I N 1.270 121.715 120.570 -0.207 0.000 2.872 189 I HA -0.007 4.183 4.170 0.034 0.000 0.291 189 I C 1.415 177.199 176.117 -0.555 0.000 1.216 189 I CA 0.130 60.872 61.300 -0.930 0.000 1.424 189 I CB 0.704 38.257 38.000 -0.744 0.000 1.351 189 I HN 0.893 nan 8.210 nan 0.000 0.592 190 K N 5.117 125.108 120.400 -0.682 0.000 2.281 190 K HA -0.076 4.264 4.320 0.034 0.000 0.203 190 K C 1.354 177.780 176.600 -0.290 0.000 1.046 190 K CA 1.729 57.797 56.287 -0.365 0.000 0.938 190 K CB -0.064 32.244 32.500 -0.319 0.000 0.737 190 K HN 0.752 nan 8.250 nan 0.000 0.458 191 A N 0.375 123.006 122.820 -0.314 0.000 2.275 191 A HA -0.003 4.337 4.320 0.034 0.000 0.212 191 A C 0.204 177.647 177.584 -0.236 0.000 1.201 191 A CA -0.145 51.725 52.037 -0.278 0.000 0.843 191 A CB -0.336 18.517 19.000 -0.244 0.000 0.873 191 A HN 0.373 nan 8.150 nan 0.000 0.492 192 D N -0.576 119.723 120.400 -0.169 0.000 2.449 192 D HA 0.037 4.697 4.640 0.034 0.000 0.236 192 D C -0.571 175.688 176.300 -0.069 0.000 1.149 192 D CA 0.550 54.523 54.000 -0.044 0.000 0.878 192 D CB 0.348 41.126 40.800 -0.036 0.000 1.198 192 D HN 0.289 nan 8.370 nan 0.000 0.446 193 Y N 0.000 120.269 120.300 -0.052 0.000 2.660 193 Y HA 0.000 4.570 4.550 0.033 0.000 0.201 193 Y CA 0.000 58.074 58.100 -0.044 0.000 1.940 193 Y CB 0.000 38.439 38.460 -0.035 0.000 1.050 193 Y HN 0.000 nan 8.280 nan 0.000 0.758