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 2hew_1_F DATA FIRST_RESID 58 DATA SEQUENCE PPIQRLRGAV TRcEDGQLFI SSYKNEYQTM EVQNNSVVIK cDGLYIIYLK DATA SEQUENCE GSFFQEVKID LHFREDHNPI SIPMLNDGRR IVFTVVASLA FKDKVYLTVN DATA SEQUENCE APDTLcEHLQ INDGELIVVQ LTPGYcAP 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 58 P HA 0.000 nan 4.420 nan 0.000 0.216 58 P C 0.000 177.293 177.300 -0.012 0.000 1.155 58 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 58 P CB 0.000 31.671 31.700 -0.049 0.000 0.726 59 P HA 0.390 nan 4.420 nan 0.000 0.274 59 P C -0.270 177.026 177.300 -0.007 0.000 1.256 59 P CA -0.414 62.699 63.100 0.021 0.000 0.795 59 P CB 0.600 32.342 31.700 0.071 0.000 1.038 60 I N 1.112 121.676 120.570 -0.010 0.000 2.826 60 I HA -0.110 4.060 4.170 0.000 0.000 0.295 60 I C 1.099 177.192 176.117 -0.040 0.000 1.213 60 I CA 0.469 61.744 61.300 -0.041 0.000 1.436 60 I CB -0.047 37.928 38.000 -0.041 0.000 1.348 60 I HN 0.166 nan 8.210 nan 0.000 0.570 61 Q N 7.926 127.700 119.800 -0.044 0.000 2.295 61 Q HA 0.334 4.674 4.340 0.000 0.000 0.259 61 Q C -0.340 175.691 176.000 0.051 0.000 0.976 61 Q CA -0.187 55.632 55.803 0.027 0.000 0.923 61 Q CB 1.364 30.193 28.738 0.152 0.000 1.185 61 Q HN 0.556 nan 8.270 nan 0.000 0.410 62 R N 2.095 122.606 120.500 0.017 0.000 2.680 62 R HA 0.700 5.040 4.340 0.000 0.000 0.269 62 R C -1.817 174.484 176.300 0.001 0.000 1.026 62 R CA -0.904 55.215 56.100 0.032 0.000 0.889 62 R CB 1.049 31.349 30.300 -0.001 0.000 1.241 62 R HN 0.543 nan 8.270 nan 0.000 0.463 63 L N 0.635 121.880 121.223 0.037 0.000 2.493 63 L HA 0.586 4.926 4.340 0.000 0.000 0.265 63 L C -1.294 175.606 176.870 0.050 0.000 0.954 63 L CA -0.590 54.266 54.840 0.025 0.000 0.844 63 L CB 2.309 44.390 42.059 0.037 0.000 1.302 63 L HN 0.858 nan 8.230 nan 0.000 0.405 64 R N 3.363 123.889 120.500 0.042 0.000 2.388 64 R HA 0.732 5.072 4.340 0.000 0.000 0.314 64 R C -0.787 175.550 176.300 0.062 0.000 0.959 64 R CA -0.347 55.791 56.100 0.063 0.000 0.851 64 R CB 1.524 31.855 30.300 0.053 0.000 1.168 64 R HN 0.814 nan 8.270 nan 0.000 0.472 65 G N 1.869 110.718 108.800 0.082 0.000 2.432 65 G HA2 0.614 4.574 3.960 0.000 0.000 0.331 65 G HA3 0.614 4.574 3.960 0.000 0.000 0.331 65 G C -1.027 173.931 174.900 0.096 0.000 1.170 65 G CA -0.748 44.403 45.100 0.086 0.000 0.943 65 G HN 0.704 nan 8.290 nan 0.000 0.483 66 A N 0.424 123.306 122.820 0.104 0.000 2.363 66 A HA 0.555 4.875 4.320 0.000 0.000 0.270 66 A C -0.083 177.572 177.584 0.118 0.000 1.121 66 A CA -0.314 51.787 52.037 0.107 0.000 0.800 66 A CB 0.812 19.889 19.000 0.128 0.000 1.052 66 A HN 0.847 nan 8.150 nan 0.000 0.493 67 V N 3.770 123.747 119.914 0.105 0.000 2.304 67 V HA 0.236 4.356 4.120 0.000 0.000 0.269 67 V C 1.285 177.428 176.094 0.081 0.000 1.036 67 V CA 0.472 62.846 62.300 0.123 0.000 0.840 67 V CB 0.378 32.289 31.823 0.146 0.000 1.036 67 V HN 1.143 nan 8.190 nan 0.000 0.466 68 T N 2.235 116.856 114.554 0.111 0.000 3.033 68 T HA 0.250 4.601 4.350 0.000 0.000 0.248 68 T C 0.656 175.360 174.700 0.006 0.000 1.040 68 T CA 0.111 62.251 62.100 0.066 0.000 1.133 68 T CB 0.356 69.289 68.868 0.109 0.000 0.895 68 T HN 0.687 nan 8.240 nan 0.000 0.465 69 R N -1.258 119.242 120.500 0.000 0.000 2.780 69 R HA 0.626 4.966 4.340 0.000 0.000 0.280 69 R C -2.105 174.122 176.300 -0.123 0.000 1.016 69 R CA -1.038 55.001 56.100 -0.101 0.000 0.854 69 R CB 0.751 30.920 30.300 -0.219 0.000 1.293 69 R HN 0.132 nan 8.270 nan 0.000 0.483 70 c N 0.559 119.065 118.600 -0.157 0.000 2.379 70 c HA 0.679 5.249 4.570 0.000 0.000 0.323 70 c C -0.751 173.183 174.090 -0.259 0.000 1.262 70 c CA 0.047 56.304 56.329 -0.120 0.000 1.581 70 c CB 1.038 43.556 42.510 0.013 0.000 2.221 70 c HN 0.860 nan 8.230 nan 0.000 0.497 71 E N 3.493 123.543 120.200 -0.249 0.000 2.290 71 E HA 0.276 4.626 4.350 0.000 0.000 0.274 71 E C -0.721 175.903 176.600 0.040 0.000 0.889 71 E CA -0.331 55.971 56.400 -0.163 0.000 0.760 71 E CB 1.067 30.581 29.700 -0.311 0.000 1.206 71 E HN 0.781 nan 8.360 nan 0.000 0.419 72 D N 3.227 123.645 120.400 0.031 0.000 2.737 72 D HA -0.221 4.419 4.640 0.000 0.000 0.233 72 D C 0.684 177.025 176.300 0.069 0.000 1.155 72 D CA 1.688 55.720 54.000 0.054 0.000 0.667 72 D CB -1.285 39.555 40.800 0.068 0.000 1.060 72 D HN 0.981 nan 8.370 nan 0.000 0.427 73 G N -0.197 108.644 108.800 0.068 0.000 2.159 73 G HA2 -0.356 3.604 3.960 0.000 0.000 0.256 73 G HA3 -0.356 3.604 3.960 0.000 0.000 0.256 73 G C 0.103 175.074 174.900 0.118 0.000 0.977 73 G CA 0.715 45.864 45.100 0.082 0.000 0.652 73 G HN 0.637 nan 8.290 nan 0.000 0.531 74 Q N -0.204 119.687 119.800 0.151 0.000 2.353 74 Q HA 0.688 5.028 4.340 0.000 0.000 0.268 74 Q C 0.097 176.263 176.000 0.275 0.000 1.045 74 Q CA -1.017 54.913 55.803 0.212 0.000 0.811 74 Q CB 1.070 29.930 28.738 0.204 0.000 1.305 74 Q HN 0.299 nan 8.270 nan 0.000 0.447 75 L N 3.801 125.187 121.223 0.271 0.000 2.367 75 L HA 0.296 4.636 4.340 0.000 0.000 0.275 75 L C -0.351 176.776 176.870 0.429 0.000 1.129 75 L CA -0.406 54.609 54.840 0.293 0.000 0.839 75 L CB 0.158 42.368 42.059 0.251 0.000 1.133 75 L HN 0.576 nan 8.230 nan 0.000 0.453 76 F N 3.587 123.584 119.950 0.078 0.000 2.399 76 F HA 0.399 4.926 4.527 0.000 0.000 0.342 76 F C 0.533 176.377 175.800 0.073 0.000 1.106 76 F CA -0.696 57.341 58.000 0.061 0.000 1.196 76 F CB 0.674 39.699 39.000 0.041 0.000 1.163 76 F HN 0.193 nan 8.300 nan 0.000 0.547 77 I N 2.045 122.721 120.570 0.176 0.000 2.466 77 I HA 0.273 4.443 4.170 0.000 0.000 0.289 77 I C -0.430 175.742 176.117 0.092 0.000 1.026 77 I CA -0.544 60.835 61.300 0.132 0.000 1.078 77 I CB 2.026 40.092 38.000 0.109 0.000 1.249 77 I HN 0.448 nan 8.210 nan 0.000 0.429 78 S N 2.818 118.586 115.700 0.115 0.000 2.503 78 S HA 0.317 4.787 4.470 0.000 0.000 0.301 78 S C 0.786 175.455 174.600 0.116 0.000 1.087 78 S CA -0.477 57.792 58.200 0.114 0.000 1.042 78 S CB 1.585 64.876 63.200 0.152 0.000 1.043 78 S HN 0.703 nan 8.310 nan 0.000 0.489 79 S N 3.508 119.272 115.700 0.107 0.000 2.650 79 S HA 0.041 4.511 4.470 0.000 0.000 0.219 79 S C 0.306 174.984 174.600 0.129 0.000 0.960 79 S CA -0.127 58.130 58.200 0.096 0.000 0.925 79 S CB -0.568 62.674 63.200 0.069 0.000 0.775 79 S HN 0.768 nan 8.310 nan 0.000 0.525 80 Y N 3.479 123.802 120.300 0.039 0.000 2.532 80 Y HA 0.395 4.945 4.550 0.000 0.000 0.337 80 Y C -0.054 175.871 175.900 0.042 0.000 1.274 80 Y CA -0.329 57.794 58.100 0.038 0.000 1.817 80 Y CB -0.530 37.952 38.460 0.036 0.000 1.769 80 Y HN 0.021 nan 8.280 nan 0.000 0.447 81 K N 2.459 122.740 120.400 -0.198 0.000 2.512 81 K HA 0.271 4.591 4.320 0.000 0.000 0.263 81 K C -0.827 175.663 176.600 -0.184 0.000 0.966 81 K CA -0.905 55.257 56.287 -0.209 0.000 0.851 81 K CB 1.357 33.823 32.500 -0.058 0.000 1.395 81 K HN 0.423 nan 8.250 nan 0.000 0.440 82 N N 2.342 120.949 118.700 -0.154 0.000 2.971 82 N HA 0.016 4.756 4.740 0.000 0.000 0.294 82 N C -0.702 174.795 175.510 -0.022 0.000 1.210 82 N CA 0.342 53.341 53.050 -0.085 0.000 1.157 82 N CB 0.329 38.771 38.487 -0.075 0.000 1.450 82 N HN 0.401 nan 8.380 nan 0.000 0.527 83 E N 0.810 121.013 120.200 0.004 0.000 2.343 83 E HA 0.114 4.464 4.350 0.000 0.000 0.278 83 E C -1.503 175.159 176.600 0.103 0.000 0.910 83 E CA -0.781 55.647 56.400 0.046 0.000 0.757 83 E CB 1.062 30.777 29.700 0.025 0.000 1.218 83 E HN 0.182 nan 8.360 nan 0.000 0.435 84 Y N 4.286 124.584 120.300 -0.002 0.000 2.531 84 Y HA 0.229 4.779 4.550 -0.000 0.000 0.347 84 Y C -0.694 175.214 175.900 0.014 0.000 1.024 84 Y CA -0.294 57.808 58.100 0.004 0.000 1.306 84 Y CB 0.396 38.857 38.460 0.001 0.000 1.149 84 Y HN 0.315 nan 8.280 nan 0.000 0.527 85 Q N 4.297 123.947 119.800 -0.249 0.000 2.256 85 Q HA 0.218 4.558 4.340 0.000 0.000 0.254 85 Q C 0.649 176.363 176.000 -0.476 0.000 0.916 85 Q CA 0.125 55.765 55.803 -0.271 0.000 0.932 85 Q CB 1.377 30.061 28.738 -0.091 0.000 1.207 85 Q HN 0.820 nan 8.270 nan 0.000 0.426 86 T N -1.947 112.384 114.554 -0.373 0.000 3.084 86 T HA 0.428 4.778 4.350 0.000 0.000 0.270 86 T C 0.598 175.235 174.700 -0.104 0.000 1.008 86 T CA -0.056 61.873 62.100 -0.285 0.000 0.900 86 T CB 0.322 69.017 68.868 -0.289 0.000 1.084 86 T HN 0.357 nan 8.240 nan 0.000 0.538 87 M N 1.315 120.878 119.600 -0.062 0.000 2.662 87 M HA 0.506 4.986 4.480 0.000 0.000 0.310 87 M C -0.826 175.473 176.300 -0.002 0.000 1.204 87 M CA -0.698 54.599 55.300 -0.004 0.000 0.891 87 M CB 2.927 35.545 32.600 0.031 0.000 1.732 87 M HN 0.074 nan 8.290 nan 0.000 0.467 88 E N 0.800 121.009 120.200 0.014 0.000 2.277 88 E HA 0.462 4.812 4.350 0.000 0.000 0.274 88 E C -1.279 175.331 176.600 0.017 0.000 1.022 88 E CA -0.715 55.693 56.400 0.015 0.000 0.853 88 E CB 2.101 31.812 29.700 0.018 0.000 1.086 88 E HN 0.284 nan 8.360 nan 0.000 0.397 89 V N 2.498 122.420 119.914 0.013 0.000 2.394 89 V HA 0.208 4.328 4.120 0.000 0.000 0.282 89 V C -0.242 175.844 176.094 -0.013 0.000 1.031 89 V CA -0.439 61.865 62.300 0.007 0.000 0.881 89 V CB 1.280 33.111 31.823 0.013 0.000 0.982 89 V HN 0.607 nan 8.190 nan 0.000 0.451 90 Q N 4.458 124.241 119.800 -0.028 0.000 2.292 90 Q HA 0.343 4.683 4.340 0.000 0.000 0.270 90 Q C 0.072 176.019 176.000 -0.088 0.000 1.024 90 Q CA -0.610 55.163 55.803 -0.050 0.000 0.768 90 Q CB 0.980 29.696 28.738 -0.036 0.000 1.250 90 Q HN 0.748 nan 8.270 nan 0.000 0.447 91 N N 3.896 122.523 118.700 -0.121 0.000 2.714 91 N HA -0.227 4.513 4.740 0.000 0.000 0.252 91 N C -0.986 174.400 175.510 -0.206 0.000 1.014 91 N CA 1.408 54.351 53.050 -0.178 0.000 0.735 91 N CB -1.097 37.292 38.487 -0.162 0.000 0.924 91 N HN 0.952 nan 8.380 nan 0.000 0.540 92 N N -2.277 116.308 118.700 -0.191 0.000 2.741 92 N HA -0.206 4.534 4.740 0.000 0.000 0.250 92 N C -0.793 174.700 175.510 -0.029 0.000 1.115 92 N CA 1.371 54.335 53.050 -0.143 0.000 0.724 92 N CB -1.676 36.656 38.487 -0.258 0.000 1.090 92 N HN 0.834 nan 8.380 nan 0.000 0.558 93 S N -1.923 113.761 115.700 -0.026 0.000 2.526 93 S HA 0.663 5.133 4.470 0.000 0.000 0.293 93 S C -0.058 174.571 174.600 0.048 0.000 1.092 93 S CA -0.764 57.468 58.200 0.053 0.000 0.980 93 S CB 3.042 66.248 63.200 0.009 0.000 1.048 93 S HN -0.014 nan 8.310 nan 0.000 0.483 94 V N 2.966 122.927 119.914 0.078 0.000 2.488 94 V HA 0.280 4.400 4.120 0.000 0.000 0.277 94 V C -0.079 176.038 176.094 0.038 0.000 1.046 94 V CA -0.584 61.746 62.300 0.050 0.000 0.986 94 V CB 1.099 32.952 31.823 0.049 0.000 0.989 94 V HN 0.788 nan 8.190 nan 0.000 0.475 95 V N 6.600 126.531 119.914 0.029 0.000 2.368 95 V HA 0.300 4.420 4.120 0.000 0.000 0.266 95 V C 0.231 176.351 176.094 0.043 0.000 1.045 95 V CA -0.480 61.839 62.300 0.032 0.000 0.899 95 V CB 1.058 32.904 31.823 0.038 0.000 1.006 95 V HN 0.552 nan 8.190 nan 0.000 0.470 96 I N 6.167 126.756 120.570 0.033 0.000 2.416 96 I HA 0.332 4.502 4.170 0.000 0.000 0.288 96 I C 1.035 177.272 176.117 0.200 0.000 1.051 96 I CA 0.097 61.424 61.300 0.046 0.000 1.375 96 I CB 1.207 39.181 38.000 -0.044 0.000 1.407 96 I HN 0.606 nan 8.210 nan 0.000 0.516 97 K N 3.686 124.212 120.400 0.210 0.000 2.399 97 K HA 0.213 4.533 4.320 0.000 0.000 0.196 97 K C -0.149 176.544 176.600 0.154 0.000 1.117 97 K CA 0.496 56.930 56.287 0.244 0.000 0.965 97 K CB 0.468 33.028 32.500 0.099 0.000 0.983 97 K HN 0.554 nan 8.250 nan 0.000 0.531 98 c N 2.513 121.220 118.600 0.179 0.000 2.417 98 c HA 0.402 4.972 4.570 0.000 0.000 0.324 98 c C -0.204 174.058 174.090 0.286 0.000 1.240 98 c CA -1.392 55.032 56.329 0.157 0.000 1.632 98 c CB 1.327 43.893 42.510 0.093 0.000 2.241 98 c HN 0.300 nan 8.230 nan 0.000 0.499 99 D N 1.015 121.571 120.400 0.261 0.000 2.382 99 D HA 0.534 5.174 4.640 0.000 0.000 0.240 99 D C 0.459 176.914 176.300 0.258 0.000 1.146 99 D CA 1.170 55.336 54.000 0.277 0.000 0.897 99 D CB 0.763 41.702 40.800 0.232 0.000 1.197 99 D HN 1.056 nan 8.370 nan 0.000 0.432 100 G N -0.385 108.593 108.800 0.296 0.000 2.325 100 G HA2 0.279 4.239 3.960 0.000 0.000 0.297 100 G HA3 0.279 4.239 3.960 0.000 0.000 0.297 100 G C -1.461 173.560 174.900 0.202 0.000 1.448 100 G CA -1.033 44.146 45.100 0.132 0.000 0.838 100 G HN 0.364 nan 8.290 nan 0.000 0.579 101 L N 0.507 121.764 121.223 0.057 0.000 2.367 101 L HA 0.488 4.828 4.340 0.000 0.000 0.275 101 L C -0.628 176.251 176.870 0.016 0.000 1.129 101 L CA -0.336 54.552 54.840 0.079 0.000 0.839 101 L CB 0.474 42.541 42.059 0.014 0.000 1.133 101 L HN 0.497 nan 8.230 nan 0.000 0.453 102 Y N 2.706 122.999 120.300 -0.011 0.000 2.499 102 Y HA 0.483 5.033 4.550 0.000 0.000 0.347 102 Y C 0.392 176.266 175.900 -0.044 0.000 0.987 102 Y CA -1.093 56.998 58.100 -0.016 0.000 1.044 102 Y CB 1.755 40.216 38.460 0.002 0.000 1.245 102 Y HN 0.317 nan 8.280 nan 0.000 0.461 103 I N 2.110 122.744 120.570 0.107 0.000 2.474 103 I HA 0.501 4.671 4.170 0.000 0.000 0.287 103 I C -0.691 175.477 176.117 0.086 0.000 1.048 103 I CA -0.308 61.021 61.300 0.048 0.000 1.383 103 I CB 0.890 38.890 38.000 0.001 0.000 1.412 103 I HN 0.444 nan 8.210 nan 0.000 0.531 104 I N 6.409 126.996 120.570 0.028 0.000 2.418 104 I HA 0.340 4.510 4.170 0.000 0.000 0.287 104 I C -1.144 175.021 176.117 0.081 0.000 1.008 104 I CA -0.657 60.670 61.300 0.045 0.000 1.104 104 I CB 1.751 39.731 38.000 -0.034 0.000 1.264 104 I HN 0.578 nan 8.210 nan 0.000 0.438 105 Y N 7.769 128.067 120.300 -0.005 0.000 2.391 105 Y HA 0.714 5.264 4.550 0.000 0.000 0.341 105 Y C -1.905 174.037 175.900 0.069 0.000 0.965 105 Y CA -1.053 57.051 58.100 0.008 0.000 1.067 105 Y CB 1.701 40.162 38.460 0.002 0.000 1.199 105 Y HN 0.504 nan 8.280 nan 0.000 0.450 106 L N 6.948 127.925 121.223 -0.409 0.000 2.385 106 L HA 0.624 4.964 4.340 0.000 0.000 0.273 106 L C -1.526 175.049 176.870 -0.492 0.000 0.990 106 L CA -0.572 54.096 54.840 -0.287 0.000 0.821 106 L CB 1.641 43.685 42.059 -0.025 0.000 1.279 106 L HN 0.743 nan 8.230 nan 0.000 0.412 107 K N 3.441 123.661 120.400 -0.300 0.000 2.422 107 K HA 0.918 5.238 4.320 0.000 0.000 0.251 107 K C -1.083 175.576 176.600 0.097 0.000 0.933 107 K CA -0.350 55.861 56.287 -0.128 0.000 0.798 107 K CB 2.092 34.531 32.500 -0.102 0.000 1.238 107 K HN 0.869 nan 8.250 nan 0.000 0.428 108 G N 0.674 109.590 108.800 0.194 0.000 2.387 108 G HA2 0.251 4.211 3.960 0.000 0.000 0.294 108 G HA3 0.251 4.211 3.960 0.000 0.000 0.294 108 G C -1.703 173.255 174.900 0.098 0.000 1.509 108 G CA -0.748 44.395 45.100 0.072 0.000 0.806 108 G HN 0.381 nan 8.290 nan 0.000 0.546 109 S N 0.089 115.711 115.700 -0.130 0.000 2.448 109 S HA 0.672 5.142 4.470 0.000 0.000 0.320 109 S C -1.115 173.318 174.600 -0.277 0.000 1.071 109 S CA -0.295 57.826 58.200 -0.132 0.000 1.113 109 S CB 0.301 63.425 63.200 -0.126 0.000 0.972 109 S HN 0.359 nan 8.310 nan 0.000 0.465 110 F N 2.155 121.974 119.950 -0.217 0.000 2.444 110 F HA 0.456 4.983 4.527 -0.000 0.000 0.342 110 F C 0.266 175.942 175.800 -0.207 0.000 1.121 110 F CA -1.103 56.852 58.000 -0.075 0.000 0.997 110 F CB 0.861 39.836 39.000 -0.042 0.000 1.130 110 F HN 0.535 nan 8.300 nan 0.000 0.454 111 F N 0.970 120.992 119.950 0.120 0.000 2.692 111 F HA 0.246 4.773 4.527 0.000 0.000 0.303 111 F C 0.420 176.265 175.800 0.074 0.000 1.114 111 F CA -0.029 58.015 58.000 0.073 0.000 1.361 111 F CB -0.219 38.801 39.000 0.033 0.000 1.063 111 F HN 0.338 nan 8.300 nan 0.000 0.550 112 Q N -0.270 119.649 119.800 0.198 0.000 2.394 112 Q HA 0.291 4.631 4.340 0.000 0.000 0.273 112 Q C -0.687 175.353 176.000 0.068 0.000 1.089 112 Q CA -1.060 54.813 55.803 0.117 0.000 0.812 112 Q CB 2.226 31.032 28.738 0.113 0.000 1.353 112 Q HN 0.070 nan 8.270 nan 0.000 0.438 113 E N 1.451 121.664 120.200 0.021 0.000 2.351 113 E HA 0.204 4.554 4.350 0.000 0.000 0.266 113 E C -0.974 175.608 176.600 -0.030 0.000 1.031 113 E CA -0.290 56.098 56.400 -0.020 0.000 0.911 113 E CB 0.508 30.193 29.700 -0.026 0.000 0.986 113 E HN 0.390 nan 8.360 nan 0.000 0.446 114 V N 2.006 121.872 119.914 -0.081 0.000 2.769 114 V HA 0.548 4.668 4.120 0.000 0.000 0.312 114 V C -0.626 175.382 176.094 -0.143 0.000 1.061 114 V CA -1.056 61.184 62.300 -0.100 0.000 0.931 114 V CB 2.090 33.829 31.823 -0.140 0.000 1.010 114 V HN 0.479 nan 8.190 nan 0.000 0.433 115 K N 4.388 124.726 120.400 -0.104 0.000 2.414 115 K HA 0.580 4.900 4.320 0.000 0.000 0.251 115 K C -1.067 175.473 176.600 -0.100 0.000 1.037 115 K CA -0.127 56.094 56.287 -0.109 0.000 0.980 115 K CB 1.530 33.990 32.500 -0.068 0.000 1.280 115 K HN 0.720 nan 8.250 nan 0.000 0.451 116 I N 1.841 122.317 120.570 -0.156 0.000 2.392 116 I HA 0.160 4.330 4.170 0.000 0.000 0.295 116 I C -0.071 175.984 176.117 -0.104 0.000 0.985 116 I CA -0.602 60.628 61.300 -0.117 0.000 1.221 116 I CB 1.358 39.245 38.000 -0.187 0.000 1.366 116 I HN 0.233 nan 8.210 nan 0.000 0.467 117 D N 5.671 126.050 120.400 -0.034 0.000 2.256 117 D HA 0.356 4.996 4.640 0.000 0.000 0.240 117 D C -0.763 175.506 176.300 -0.053 0.000 1.062 117 D CA -0.370 53.579 54.000 -0.085 0.000 0.832 117 D CB 2.207 42.940 40.800 -0.111 0.000 1.135 117 D HN 0.151 nan 8.370 nan 0.000 0.484 118 L N 4.349 125.520 121.223 -0.087 0.000 2.260 118 L HA 0.235 4.575 4.340 0.000 0.000 0.289 118 L C -0.651 176.175 176.870 -0.073 0.000 1.057 118 L CA -0.157 54.676 54.840 -0.011 0.000 0.811 118 L CB 0.278 42.365 42.059 0.047 0.000 1.184 118 L HN 0.323 nan 8.230 nan 0.000 0.429 119 H N 6.420 125.373 119.070 -0.195 0.000 2.488 119 H HA 0.295 4.851 4.556 0.000 0.000 0.322 119 H C -0.355 174.897 175.328 -0.127 0.000 1.078 119 H CA 0.015 55.858 56.048 -0.342 0.000 1.260 119 H CB 1.229 30.317 29.762 -1.124 0.000 1.425 119 H HN 0.825 nan 8.280 nan 0.000 0.471 120 F N 0.450 120.343 119.950 -0.096 0.000 2.883 120 F HA 0.289 4.816 4.527 -0.000 0.000 0.351 120 F C 0.046 175.828 175.800 -0.031 0.000 0.970 120 F CA -0.598 57.364 58.000 -0.063 0.000 1.130 120 F CB 0.788 39.745 39.000 -0.073 0.000 1.015 120 F HN 0.301 nan 8.300 nan 0.000 0.585 121 R N 0.481 120.633 120.500 -0.580 0.000 2.561 121 R HA 0.356 4.696 4.340 0.000 0.000 0.266 121 R C -0.526 175.613 176.300 -0.267 0.000 1.091 121 R CA -0.565 55.332 56.100 -0.339 0.000 0.927 121 R CB 1.321 31.432 30.300 -0.315 0.000 1.240 121 R HN 0.116 nan 8.270 nan 0.000 0.449 122 E N 0.894 121.032 120.200 -0.103 0.000 2.268 122 E HA -0.161 4.189 4.350 0.000 0.000 0.195 122 E C 0.325 176.896 176.600 -0.049 0.000 0.995 122 E CA 1.469 57.840 56.400 -0.047 0.000 0.836 122 E CB 0.168 29.861 29.700 -0.012 0.000 0.763 122 E HN 0.661 nan 8.360 nan 0.000 0.491 123 D N -0.539 119.840 120.400 -0.035 0.000 2.340 123 D HA -0.052 4.588 4.640 0.000 0.000 0.220 123 D C 0.321 176.586 176.300 -0.059 0.000 1.039 123 D CA 0.327 54.316 54.000 -0.019 0.000 0.866 123 D CB -0.064 40.751 40.800 0.024 0.000 0.913 123 D HN 0.174 nan 8.370 nan 0.000 0.523 124 H N 0.023 118.969 119.070 -0.206 0.000 2.747 124 H HA 0.283 4.839 4.556 -0.000 0.000 0.371 124 H C 0.003 175.206 175.328 -0.208 0.000 1.161 124 H CA -0.975 54.956 56.048 -0.196 0.000 1.167 124 H CB 1.518 31.134 29.762 -0.243 0.000 1.732 124 H HN -0.101 nan 8.280 nan 0.000 0.544 125 N N 2.868 121.560 118.700 -0.013 0.000 2.479 125 N HA 0.060 4.800 4.740 0.000 0.000 0.257 125 N C -2.163 173.323 175.510 -0.040 0.000 1.232 125 N CA -0.896 52.134 53.050 -0.033 0.000 0.920 125 N CB 0.281 38.764 38.487 -0.007 0.000 1.105 125 N HN 0.366 nan 8.380 nan 0.000 0.444 126 P HA 0.165 nan 4.420 nan 0.000 0.272 126 P C -0.170 177.111 177.300 -0.032 0.000 1.223 126 P CA 0.023 62.998 63.100 -0.208 0.000 0.784 126 P CB 0.787 32.081 31.700 -0.678 0.000 0.923 127 I N 1.194 121.797 120.570 0.055 0.000 2.325 127 I HA 0.076 4.246 4.170 0.000 0.000 0.291 127 I C 0.661 176.747 176.117 -0.051 0.000 1.019 127 I CA -0.288 61.043 61.300 0.051 0.000 1.302 127 I CB 0.738 38.807 38.000 0.115 0.000 1.401 127 I HN 0.206 nan 8.210 nan 0.000 0.485 128 S N 7.209 122.861 115.700 -0.081 0.000 2.488 128 S HA 0.344 4.814 4.470 0.000 0.000 0.278 128 S C 0.079 174.517 174.600 -0.270 0.000 1.259 128 S CA -0.368 57.745 58.200 -0.145 0.000 1.061 128 S CB 0.102 63.233 63.200 -0.116 0.000 0.910 128 S HN 0.326 nan 8.310 nan 0.000 0.491 129 I N 6.636 126.991 120.570 -0.359 0.000 2.352 129 I HA 0.228 4.398 4.170 0.000 0.000 0.290 129 I C -1.746 174.008 176.117 -0.605 0.000 1.036 129 I CA -2.041 58.850 61.300 -0.680 0.000 1.336 129 I CB 0.783 38.472 38.000 -0.518 0.000 1.407 129 I HN 0.354 nan 8.210 nan 0.000 0.497 130 P HA 0.241 nan 4.420 nan 0.000 0.278 130 P C -0.787 176.308 177.300 -0.342 0.000 1.238 130 P CA -0.423 62.429 63.100 -0.413 0.000 0.794 130 P CB 0.999 32.510 31.700 -0.315 0.000 0.955 131 M N 1.357 120.821 119.600 -0.227 0.000 2.283 131 M HA 0.303 4.783 4.480 0.000 0.000 0.314 131 M C 0.783 177.024 176.300 -0.098 0.000 1.153 131 M CA -0.898 54.301 55.300 -0.168 0.000 1.084 131 M CB 0.445 32.957 32.600 -0.148 0.000 1.468 131 M HN 0.191 nan 8.290 nan 0.000 0.474 132 L N 1.287 122.474 121.223 -0.059 0.000 2.474 132 L HA 0.015 4.355 4.340 0.000 0.000 0.259 132 L C 1.312 178.162 176.870 -0.033 0.000 1.232 132 L CA -0.420 54.405 54.840 -0.027 0.000 0.821 132 L CB -0.020 42.035 42.059 -0.006 0.000 1.108 132 L HN 0.696 nan 8.230 nan 0.000 0.495 133 N N 0.887 119.575 118.700 -0.020 0.000 2.443 133 N HA -0.165 4.575 4.740 0.000 0.000 0.184 133 N C 1.111 176.607 175.510 -0.024 0.000 1.037 133 N CA 1.020 54.057 53.050 -0.021 0.000 0.896 133 N CB -0.391 38.089 38.487 -0.012 0.000 0.959 133 N HN 0.626 nan 8.380 nan 0.000 0.442 134 D N -0.630 119.755 120.400 -0.025 0.000 2.348 134 D HA 0.006 4.646 4.640 0.000 0.000 0.216 134 D C 1.259 177.536 176.300 -0.039 0.000 0.970 134 D CA 0.868 54.851 54.000 -0.028 0.000 0.889 134 D CB -0.603 40.180 40.800 -0.028 0.000 0.912 134 D HN 0.178 nan 8.370 nan 0.000 0.524 135 G N 0.581 109.353 108.800 -0.046 0.000 2.153 135 G HA2 -0.369 3.591 3.960 0.000 0.000 0.252 135 G HA3 -0.369 3.591 3.960 0.000 0.000 0.252 135 G C 1.056 175.918 174.900 -0.064 0.000 0.994 135 G CA 0.493 45.560 45.100 -0.054 0.000 0.698 135 G HN 0.501 nan 8.290 nan 0.000 0.521 136 R N -1.333 119.122 120.500 -0.075 0.000 2.507 136 R HA 0.223 4.563 4.340 0.000 0.000 0.230 136 R C 0.998 177.254 176.300 -0.074 0.000 0.897 136 R CA -0.151 55.875 56.100 -0.122 0.000 1.006 136 R CB 0.878 31.068 30.300 -0.184 0.000 1.341 136 R HN 0.306 nan 8.270 nan 0.000 0.604 137 R N 0.798 121.282 120.500 -0.027 0.000 2.803 137 R HA 0.559 4.899 4.340 0.000 0.000 0.276 137 R C -0.809 175.507 176.300 0.027 0.000 0.978 137 R CA -0.669 55.453 56.100 0.038 0.000 0.939 137 R CB 2.294 32.602 30.300 0.013 0.000 1.179 137 R HN -0.110 nan 8.270 nan 0.000 0.472 138 I N 1.807 122.427 120.570 0.083 0.000 2.465 138 I HA 0.391 4.561 4.170 0.000 0.000 0.291 138 I C -0.792 175.343 176.117 0.030 0.000 1.014 138 I CA -0.992 60.304 61.300 -0.005 0.000 1.093 138 I CB 2.281 40.210 38.000 -0.118 0.000 1.267 138 I HN 0.208 nan 8.210 nan 0.000 0.431 139 V N 6.810 126.742 119.914 0.031 0.000 2.501 139 V HA 0.366 4.486 4.120 0.000 0.000 0.277 139 V C -1.162 174.999 176.094 0.113 0.000 1.004 139 V CA -0.508 61.801 62.300 0.015 0.000 0.862 139 V CB 1.457 33.333 31.823 0.089 0.000 1.035 139 V HN 0.469 nan 8.190 nan 0.000 0.448 140 F N 3.656 123.497 119.950 -0.182 0.000 2.561 140 F HA 0.802 5.330 4.527 0.000 0.000 0.313 140 F C 0.094 175.871 175.800 -0.038 0.000 1.126 140 F CA -0.304 57.640 58.000 -0.094 0.000 0.918 140 F CB 2.424 41.352 39.000 -0.119 0.000 1.199 140 F HN 0.473 nan 8.300 nan 0.000 0.444 141 T N 3.053 117.277 114.554 -0.550 0.000 2.824 141 T HA 0.811 5.161 4.350 0.000 0.000 0.282 141 T C -1.280 173.035 174.700 -0.642 0.000 0.993 141 T CA -0.736 61.152 62.100 -0.353 0.000 0.967 141 T CB 1.318 70.123 68.868 -0.105 0.000 0.960 141 T HN 0.415 nan 8.240 nan 0.000 0.441 142 V N 2.852 122.517 119.914 -0.414 0.000 2.769 142 V HA 0.667 4.787 4.120 0.000 0.000 0.312 142 V C -0.453 175.510 176.094 -0.218 0.000 1.061 142 V CA -0.840 61.241 62.300 -0.364 0.000 0.931 142 V CB 2.255 33.862 31.823 -0.360 0.000 1.010 142 V HN 0.919 nan 8.190 nan 0.000 0.433 143 V N 2.828 122.628 119.914 -0.189 0.000 2.495 143 V HA 0.943 5.063 4.120 0.000 0.000 0.298 143 V C 0.127 176.137 176.094 -0.139 0.000 1.031 143 V CA -0.267 61.963 62.300 -0.118 0.000 0.871 143 V CB 1.414 33.191 31.823 -0.077 0.000 0.988 143 V HN 1.096 nan 8.190 nan 0.000 0.432 144 A N 2.892 125.659 122.820 -0.089 0.000 2.587 144 A HA 0.811 5.131 4.320 0.000 0.000 0.293 144 A C -0.562 177.063 177.584 0.067 0.000 1.087 144 A CA -0.577 51.411 52.037 -0.081 0.000 0.692 144 A CB 2.092 20.923 19.000 -0.282 0.000 1.291 144 A HN 0.716 nan 8.150 nan 0.000 0.407 145 S N 1.006 116.760 115.700 0.090 0.000 2.404 145 S HA 0.625 5.095 4.470 0.000 0.000 0.309 145 S C -0.545 174.140 174.600 0.142 0.000 1.076 145 S CA -0.425 57.849 58.200 0.123 0.000 1.095 145 S CB -0.827 62.418 63.200 0.075 0.000 0.972 145 S HN 0.494 nan 8.310 nan 0.000 0.484 146 L N 3.646 124.978 121.223 0.181 0.000 2.322 146 L HA 0.939 5.279 4.340 0.000 0.000 0.269 146 L C 0.129 177.084 176.870 0.142 0.000 1.012 146 L CA -0.940 53.955 54.840 0.091 0.000 0.815 146 L CB 1.802 43.762 42.059 -0.165 0.000 1.295 146 L HN 0.688 nan 8.230 nan 0.000 0.438 147 A N 0.823 123.706 122.820 0.106 0.000 2.556 147 A HA 0.591 4.911 4.320 0.000 0.000 0.294 147 A C -1.022 176.678 177.584 0.192 0.000 1.091 147 A CA -0.549 51.591 52.037 0.171 0.000 0.704 147 A CB 1.179 20.264 19.000 0.141 0.000 1.300 147 A HN 0.478 nan 8.150 nan 0.000 0.406 148 F N 1.780 121.798 119.950 0.113 0.000 2.604 148 F HA 0.149 4.676 4.527 -0.000 0.000 0.390 148 F C 1.283 177.123 175.800 0.066 0.000 1.053 148 F CA 1.681 59.743 58.000 0.102 0.000 1.256 148 F CB -0.227 38.875 39.000 0.170 0.000 0.996 148 F HN 0.825 nan 8.300 nan 0.000 0.564 149 K N 0.863 121.014 120.400 -0.415 0.000 3.595 149 K HA -0.188 4.132 4.320 0.000 0.000 0.264 149 K C -0.312 176.183 176.600 -0.174 0.000 1.163 149 K CA 1.083 57.089 56.287 -0.469 0.000 1.011 149 K CB -1.428 30.705 32.500 -0.613 0.000 1.297 149 K HN 0.584 nan 8.250 nan 0.000 0.520 150 D N 2.104 122.456 120.400 -0.080 0.000 2.423 150 D HA 0.115 4.755 4.640 0.000 0.000 0.238 150 D C 0.114 176.414 176.300 0.001 0.000 1.142 150 D CA 0.561 54.544 54.000 -0.029 0.000 0.884 150 D CB 0.611 41.401 40.800 -0.016 0.000 1.199 150 D HN -0.068 nan 8.370 nan 0.000 0.438 151 K N 1.196 121.633 120.400 0.062 0.000 2.463 151 K HA 0.381 4.701 4.320 0.000 0.000 0.255 151 K C -0.996 175.741 176.600 0.229 0.000 0.942 151 K CA -0.845 55.521 56.287 0.133 0.000 0.814 151 K CB 2.047 34.636 32.500 0.147 0.000 1.122 151 K HN 0.092 nan 8.250 nan 0.000 0.425 152 V N 5.172 125.192 119.914 0.176 0.000 2.383 152 V HA 0.412 4.532 4.120 0.000 0.000 0.275 152 V C -0.609 175.638 176.094 0.254 0.000 1.036 152 V CA -0.537 61.861 62.300 0.163 0.000 0.889 152 V CB -0.315 31.562 31.823 0.090 0.000 0.985 152 V HN 0.749 nan 8.190 nan 0.000 0.459 153 Y N 3.540 123.914 120.300 0.122 0.000 2.689 153 Y HA 0.868 5.418 4.550 0.000 0.000 0.333 153 Y C -1.504 174.502 175.900 0.177 0.000 1.190 153 Y CA -1.892 56.266 58.100 0.098 0.000 1.063 153 Y CB 1.667 40.135 38.460 0.013 0.000 1.294 153 Y HN 0.338 nan 8.280 nan 0.000 0.466 154 L N 2.263 123.668 121.223 0.302 0.000 2.409 154 L HA 0.738 5.078 4.340 0.000 0.000 0.272 154 L C -0.623 176.412 176.870 0.275 0.000 0.980 154 L CA -0.717 54.265 54.840 0.236 0.000 0.826 154 L CB 2.556 44.731 42.059 0.193 0.000 1.268 154 L HN 0.980 nan 8.230 nan 0.000 0.407 155 T N -0.400 114.315 114.554 0.267 0.000 2.930 155 T HA 0.790 5.140 4.350 0.000 0.000 0.290 155 T C -0.589 174.201 174.700 0.151 0.000 1.052 155 T CA -0.829 61.406 62.100 0.226 0.000 1.017 155 T CB 2.220 71.248 68.868 0.265 0.000 1.137 155 T HN 0.151 nan 8.240 nan 0.000 0.511 156 V N 2.489 122.474 119.914 0.119 0.000 2.448 156 V HA 0.471 4.591 4.120 0.000 0.000 0.295 156 V C -0.220 175.912 176.094 0.064 0.000 1.025 156 V CA -1.000 61.344 62.300 0.074 0.000 0.859 156 V CB 1.521 33.389 31.823 0.076 0.000 0.988 156 V HN 0.953 nan 8.190 nan 0.000 0.431 157 N N 3.807 122.530 118.700 0.038 0.000 2.645 157 N HA 0.672 5.412 4.740 0.000 0.000 0.233 157 N C -0.492 175.031 175.510 0.021 0.000 1.058 157 N CA 0.239 53.308 53.050 0.032 0.000 0.942 157 N CB 1.220 39.718 38.487 0.018 0.000 1.210 157 N HN 0.957 nan 8.380 nan 0.000 0.512 158 A N 3.261 126.098 122.820 0.030 0.000 2.608 158 A HA 0.567 4.887 4.320 0.000 0.000 0.292 158 A C -2.753 174.850 177.584 0.031 0.000 1.066 158 A CA -0.973 51.080 52.037 0.027 0.000 0.676 158 A CB 0.461 19.480 19.000 0.031 0.000 1.277 158 A HN 0.350 nan 8.150 nan 0.000 0.413 159 P HA 0.166 nan 4.420 nan 0.000 0.265 159 P C 0.055 177.378 177.300 0.039 0.000 1.187 159 P CA 0.326 63.443 63.100 0.029 0.000 0.766 159 P CB 0.557 32.272 31.700 0.024 0.000 0.820 160 D N 0.652 121.075 120.400 0.038 0.000 2.218 160 D HA -0.127 4.514 4.640 0.000 0.000 0.204 160 D C 1.337 177.672 176.300 0.057 0.000 0.976 160 D CA 1.400 55.424 54.000 0.041 0.000 0.853 160 D CB -0.028 40.791 40.800 0.032 0.000 0.939 160 D HN 0.320 nan 8.370 nan 0.000 0.481 161 T N 0.085 114.681 114.554 0.071 0.000 2.684 161 T HA -0.147 4.203 4.350 0.000 0.000 0.267 161 T C 2.031 176.834 174.700 0.171 0.000 1.036 161 T CA 0.836 63.014 62.100 0.129 0.000 1.148 161 T CB -0.276 68.644 68.868 0.087 0.000 0.863 161 T HN 0.190 nan 8.240 nan 0.000 0.436 162 L N 0.529 121.810 121.223 0.097 0.000 2.046 162 L HA -0.123 4.217 4.340 0.000 0.000 0.208 162 L C 3.048 179.982 176.870 0.106 0.000 1.077 162 L CA 1.015 55.912 54.840 0.095 0.000 0.747 162 L CB -0.802 41.292 42.059 0.059 0.000 0.896 162 L HN 0.458 nan 8.230 nan 0.000 0.432 163 c N 0.624 119.270 118.600 0.077 0.000 2.413 163 c HA -0.152 4.418 4.570 0.000 0.000 0.277 163 c C 2.784 176.886 174.090 0.021 0.000 1.228 163 c CA 1.032 57.393 56.329 0.054 0.000 1.731 163 c CB -0.637 41.897 42.510 0.039 0.000 2.042 163 c HN 0.498 nan 8.230 nan 0.000 0.468 164 E N -0.245 119.958 120.200 0.005 0.000 2.204 164 E HA -0.163 4.187 4.350 0.000 0.000 0.195 164 E C 1.597 178.093 176.600 -0.172 0.000 0.990 164 E CA 1.477 57.817 56.400 -0.100 0.000 0.821 164 E CB -0.645 28.982 29.700 -0.122 0.000 0.750 164 E HN 0.820 nan 8.360 nan 0.000 0.477 165 H N -0.448 118.611 119.070 -0.017 0.000 2.553 165 H HA 0.116 4.672 4.556 0.000 0.000 0.265 165 H C 0.282 175.610 175.328 0.000 0.000 0.964 165 H CA -0.335 55.706 56.048 -0.013 0.000 1.156 165 H CB 0.223 29.984 29.762 -0.003 0.000 1.411 165 H HN -0.041 nan 8.280 nan 0.000 0.558 166 L N 2.237 123.524 121.223 0.106 0.000 2.534 166 L HA 0.036 4.376 4.340 0.000 0.000 0.271 166 L C 0.104 177.016 176.870 0.070 0.000 1.178 166 L CA -0.010 54.899 54.840 0.116 0.000 0.907 166 L CB 0.455 42.592 42.059 0.129 0.000 1.164 166 L HN 0.150 nan 8.230 nan 0.000 0.482 167 Q N 5.159 125.015 119.800 0.093 0.000 2.257 167 Q HA 0.575 4.915 4.340 0.000 0.000 0.255 167 Q C -1.309 174.747 176.000 0.094 0.000 0.920 167 Q CA 0.072 55.893 55.803 0.029 0.000 0.927 167 Q CB 0.923 29.593 28.738 -0.114 0.000 1.229 167 Q HN 0.656 nan 8.270 nan 0.000 0.433 168 I N 3.826 124.368 120.570 -0.046 0.000 2.410 168 I HA 0.383 4.554 4.170 0.000 0.000 0.286 168 I C -0.642 175.402 176.117 -0.121 0.000 1.009 168 I CA -1.007 60.150 61.300 -0.238 0.000 1.111 168 I CB 1.586 39.341 38.000 -0.410 0.000 1.262 168 I HN 0.489 nan 8.210 nan 0.000 0.443 169 N N 5.588 124.278 118.700 -0.018 0.000 2.438 169 N HA 0.191 4.931 4.740 0.000 0.000 0.282 169 N C -0.334 175.159 175.510 -0.029 0.000 1.037 169 N CA -0.116 52.958 53.050 0.039 0.000 0.942 169 N CB 0.884 39.499 38.487 0.213 0.000 1.136 169 N HN 0.483 nan 8.380 nan 0.000 0.481 170 D N -0.374 120.021 120.400 -0.009 0.000 2.751 170 D HA -0.142 4.498 4.640 0.000 0.000 0.233 170 D C 0.228 176.521 176.300 -0.012 0.000 1.149 170 D CA 0.906 54.910 54.000 0.007 0.000 0.682 170 D CB -1.354 39.464 40.800 0.029 0.000 1.068 170 D HN 0.643 nan 8.370 nan 0.000 0.429 171 G N 0.799 109.566 108.800 -0.055 0.000 2.380 171 G HA2 0.426 4.386 3.960 0.000 0.000 0.262 171 G HA3 0.426 4.386 3.960 0.000 0.000 0.262 171 G C 0.180 175.104 174.900 0.040 0.000 1.243 171 G CA -0.325 44.745 45.100 -0.049 0.000 0.865 171 G HN 0.332 nan 8.290 nan 0.000 0.513 172 E N 0.957 121.201 120.200 0.074 0.000 2.366 172 E HA 0.543 4.893 4.350 0.000 0.000 0.278 172 E C -1.943 174.724 176.600 0.112 0.000 0.923 172 E CA -1.095 55.367 56.400 0.103 0.000 0.761 172 E CB 2.041 31.812 29.700 0.120 0.000 1.231 172 E HN 0.363 nan 8.360 nan 0.000 0.443 173 L N 3.042 124.342 121.223 0.128 0.000 2.333 173 L HA 0.584 4.924 4.340 0.000 0.000 0.280 173 L C -1.605 175.362 176.870 0.161 0.000 1.004 173 L CA -0.550 54.370 54.840 0.134 0.000 0.820 173 L CB 1.390 43.523 42.059 0.122 0.000 1.247 173 L HN 0.688 nan 8.230 nan 0.000 0.416 174 I N 5.734 126.436 120.570 0.219 0.000 2.389 174 I HA 0.465 4.635 4.170 0.000 0.000 0.288 174 I C -0.951 175.263 176.117 0.160 0.000 0.999 174 I CA -0.860 60.553 61.300 0.189 0.000 1.129 174 I CB 1.947 40.072 38.000 0.208 0.000 1.288 174 I HN 0.243 nan 8.210 nan 0.000 0.444 175 V N 7.197 127.189 119.914 0.130 0.000 2.378 175 V HA 0.479 4.599 4.120 0.000 0.000 0.288 175 V C -0.465 175.750 176.094 0.202 0.000 1.016 175 V CA -0.707 61.686 62.300 0.154 0.000 0.840 175 V CB 2.193 34.080 31.823 0.107 0.000 0.994 175 V HN 0.485 nan 8.190 nan 0.000 0.431 176 V N 5.409 125.462 119.914 0.232 0.000 2.623 176 V HA 0.479 4.599 4.120 0.000 0.000 0.304 176 V C -0.356 175.724 176.094 -0.023 0.000 1.054 176 V CA -0.380 61.990 62.300 0.118 0.000 0.882 176 V CB 1.948 33.787 31.823 0.026 0.000 1.002 176 V HN 1.000 nan 8.190 nan 0.000 0.424 177 Q N 4.376 123.991 119.800 -0.308 0.000 2.304 177 Q HA 0.366 4.706 4.340 0.000 0.000 0.260 177 Q C -0.033 175.743 176.000 -0.374 0.000 0.965 177 Q CA -0.125 55.196 55.803 -0.803 0.000 0.898 177 Q CB 1.359 29.622 28.738 -0.793 0.000 1.196 177 Q HN 0.893 nan 8.270 nan 0.000 0.402 178 L N 2.345 123.375 121.223 -0.323 0.000 2.470 178 L HA 0.189 4.529 4.340 0.000 0.000 0.219 178 L C 0.722 177.509 176.870 -0.140 0.000 1.071 178 L CA 0.289 55.028 54.840 -0.169 0.000 0.850 178 L CB 0.531 42.523 42.059 -0.110 0.000 1.040 178 L HN 0.676 nan 8.230 nan 0.000 0.475 179 T N -2.356 112.101 114.554 -0.162 0.000 2.900 179 T HA 0.546 4.897 4.350 0.000 0.000 0.295 179 T C -2.874 171.764 174.700 -0.103 0.000 1.044 179 T CA -1.996 60.045 62.100 -0.099 0.000 0.995 179 T CB 2.461 71.297 68.868 -0.053 0.000 1.072 179 T HN -0.245 nan 8.240 nan 0.000 0.473 180 P HA 0.615 nan 4.420 nan 0.000 0.276 180 P C -0.003 177.298 177.300 0.002 0.000 1.244 180 P CA -0.019 63.057 63.100 -0.041 0.000 0.801 180 P CB 1.227 32.911 31.700 -0.028 0.000 1.006 181 G N -0.297 108.518 108.800 0.025 0.000 0.000 181 G HA2 0.319 4.279 3.960 0.000 0.000 0.000 181 G HA3 0.319 4.279 3.960 0.000 0.000 0.000 181 G C -1.899 173.058 174.900 0.095 0.000 0.000 181 G CA -0.738 44.412 45.100 0.083 0.000 0.000 181 G HN 0.440 nan 8.290 nan 0.000 0.000 182 Y N -0.051 120.266 120.300 0.028 0.000 2.717 182 Y HA 0.374 4.924 4.550 -0.000 0.000 0.330 182 Y C 0.300 176.200 175.900 -0.001 0.000 1.217 182 Y CA -0.125 57.980 58.100 0.009 0.000 1.506 182 Y CB 0.240 38.709 38.460 0.016 0.000 1.268 182 Y HN 0.455 nan 8.280 nan 0.000 0.561 183 c N 6.509 124.624 118.600 -0.808 0.000 2.382 183 c HA 0.759 5.329 4.570 0.000 0.000 0.327 183 c C 0.321 173.753 174.090 -1.096 0.000 1.250 183 c CA -0.914 55.015 56.329 -0.667 0.000 1.707 183 c CB -0.015 42.279 42.510 -0.359 0.000 2.272 183 c HN 1.051 nan 8.230 nan 0.000 0.506 184 A N 4.585 126.924 122.820 -0.801 0.000 2.462 184 A HA 0.517 4.837 4.320 0.000 0.000 0.243 184 A C -1.663 175.638 177.584 -0.471 0.000 1.076 184 A CA -0.401 51.156 52.037 -0.800 0.000 0.773 184 A CB -0.521 17.510 19.000 -1.615 0.000 1.010 184 A HN 0.800 nan 8.150 nan 0.000 0.493 185 P HA 0.000 nan 4.420 nan 0.000 0.216 185 P CA 0.000 63.000 63.100 -0.167 0.000 0.800 185 P CB 0.000 31.648 31.700 -0.086 0.000 0.726