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 1mpu_1_A DATA FIRST_RESID 88 DATA SEQUENCE QIPLTESYcG PcPKNWIcYK NNcYQFFDES KNWYESQASc MSQNASLLKV DATA SEQUENCE YSKEDQDLLK LVKSYHWMGL VHIPTNGSWQ WEDGSILSPN LLTIIEMQKG DATA SEQUENCE DcALYASSFK GYIENcSTPN TYIcMQRT 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 88 Q HA 0.000 nan 4.340 nan 0.000 0.214 88 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 88 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 88 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 89 I N -1.241 119.328 120.570 -0.002 0.000 3.495 89 I HA 0.085 4.255 4.170 -0.000 0.000 0.273 89 I C -1.312 174.804 176.117 -0.003 0.000 1.313 89 I CA -1.276 60.023 61.300 -0.002 0.000 1.313 89 I CB -0.539 37.461 38.000 -0.000 0.000 1.355 89 I HN 0.042 nan 8.210 nan 0.000 0.623 90 P HA 0.104 nan 4.420 nan 0.000 0.256 90 P C -0.510 176.786 177.300 -0.006 0.000 1.189 90 P CA 0.281 63.378 63.100 -0.004 0.000 0.808 90 P CB -0.009 31.689 31.700 -0.003 0.000 0.793 91 L N 3.576 124.793 121.223 -0.008 0.000 2.453 91 L HA 0.189 4.529 4.340 -0.000 0.000 0.272 91 L C 1.440 178.301 176.870 -0.015 0.000 1.182 91 L CA -0.027 54.806 54.840 -0.012 0.000 0.858 91 L CB -0.110 41.940 42.059 -0.014 0.000 1.120 91 L HN 0.409 nan 8.230 nan 0.000 0.474 92 T N -0.528 114.016 114.554 -0.017 0.000 2.940 92 T HA 0.684 5.034 4.350 -0.000 0.000 0.288 92 T C -0.473 174.206 174.700 -0.036 0.000 1.033 92 T CA -0.815 61.271 62.100 -0.022 0.000 1.033 92 T CB 2.548 71.406 68.868 -0.016 0.000 1.079 92 T HN 0.519 nan 8.240 nan 0.000 0.496 93 E N 0.208 120.377 120.200 -0.051 0.000 2.558 93 E HA 0.448 4.798 4.350 -0.000 0.000 0.345 93 E C -1.665 174.865 176.600 -0.118 0.000 0.928 93 E CA -0.216 56.130 56.400 -0.088 0.000 0.774 93 E CB 1.130 30.772 29.700 -0.096 0.000 1.462 93 E HN 0.769 nan 8.360 nan 0.000 0.387 94 S N 1.766 117.393 115.700 -0.122 0.000 2.569 94 S HA 0.557 5.027 4.470 -0.000 0.000 0.280 94 S C -0.883 173.645 174.600 -0.120 0.000 1.111 94 S CA -0.744 57.394 58.200 -0.103 0.000 0.887 94 S CB 0.661 63.849 63.200 -0.021 0.000 1.095 94 S HN 0.345 nan 8.310 nan 0.000 0.476 95 Y N 0.306 120.612 120.300 0.010 0.000 2.260 95 Y HA 0.396 4.946 4.550 -0.000 0.000 0.339 95 Y C 0.838 176.748 175.900 0.016 0.000 1.317 95 Y CA -0.581 57.527 58.100 0.014 0.000 1.514 95 Y CB 0.517 38.983 38.460 0.010 0.000 1.382 95 Y HN 0.682 nan 8.280 nan 0.000 0.581 96 c N 2.428 121.164 118.600 0.226 0.000 2.321 96 c HA 0.632 5.202 4.570 -0.000 0.000 0.323 96 c C 0.533 174.682 174.090 0.098 0.000 1.191 96 c CA -0.740 55.667 56.329 0.131 0.000 1.455 96 c CB -1.535 41.051 42.510 0.127 0.000 2.083 96 c HN 1.036 nan 8.230 nan 0.000 0.442 97 G N 7.981 116.819 108.800 0.064 0.000 2.945 97 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.304 97 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.304 97 G C -2.084 172.818 174.900 0.003 0.000 0.260 97 G CA -0.380 44.734 45.100 0.025 0.000 1.210 97 G HN 0.756 nan 8.290 nan 0.000 0.218 98 P HA 0.050 nan 4.420 nan 0.000 0.261 98 P C 0.108 177.368 177.300 -0.066 0.000 1.158 98 P CA 0.081 63.150 63.100 -0.053 0.000 0.758 98 P CB 0.358 32.013 31.700 -0.074 0.000 0.763 99 c N 4.330 122.885 118.600 -0.074 0.000 3.080 99 c HA 0.572 5.142 4.570 -0.000 0.000 0.307 99 c C -2.005 171.949 174.090 -0.228 0.000 1.311 99 c CA -1.293 54.964 56.329 -0.120 0.000 1.533 99 c CB 1.503 44.026 42.510 0.022 0.000 1.970 99 c HN 0.502 nan 8.230 nan 0.000 0.467 100 P HA 0.182 nan 4.420 nan 0.000 0.272 100 P C -1.016 176.126 177.300 -0.263 0.000 1.254 100 P CA -0.328 62.413 63.100 -0.598 0.000 0.795 100 P CB 0.415 31.271 31.700 -1.407 0.000 1.022 101 K N 1.799 122.128 120.400 -0.119 0.000 2.412 101 K HA 0.051 4.371 4.320 -0.000 0.000 0.281 101 K C 0.293 177.016 176.600 0.206 0.000 1.027 101 K CA 0.259 56.572 56.287 0.044 0.000 0.989 101 K CB -0.587 31.936 32.500 0.038 0.000 0.935 101 K HN 0.355 nan 8.250 nan 0.000 0.475 102 N N 1.723 120.533 118.700 0.184 0.000 2.753 102 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 102 N C -1.076 174.606 175.510 0.287 0.000 1.097 102 N CA 1.049 54.216 53.050 0.195 0.000 0.786 102 N CB -1.375 37.195 38.487 0.138 0.000 1.137 102 N HN 0.486 nan 8.380 nan 0.000 0.566 103 W N 1.029 122.349 121.300 0.033 0.000 2.213 103 W HA 0.538 5.198 4.660 0.000 0.000 0.356 103 W C 1.327 177.899 176.519 0.089 0.000 1.273 103 W CA -0.399 56.978 57.345 0.053 0.000 1.391 103 W CB 0.295 29.787 29.460 0.054 0.000 1.187 103 W HN -0.109 nan 8.180 nan 0.000 0.649 104 I N 2.532 123.296 120.570 0.324 0.000 2.395 104 I HA 0.108 4.278 4.170 -0.000 0.000 0.289 104 I C -0.206 176.142 176.117 0.385 0.000 1.023 104 I CA -0.323 61.155 61.300 0.297 0.000 1.350 104 I CB 0.610 38.783 38.000 0.289 0.000 1.409 104 I HN 0.089 nan 8.210 nan 0.000 0.507 105 c N 7.648 126.438 118.600 0.318 0.000 2.379 105 c HA 0.631 5.201 4.570 -0.000 0.000 0.323 105 c C -0.961 173.359 174.090 0.383 0.000 1.262 105 c CA -0.350 56.167 56.329 0.314 0.000 1.581 105 c CB 0.532 43.170 42.510 0.214 0.000 2.221 105 c HN 0.707 nan 8.230 nan 0.000 0.497 106 Y N 4.004 124.454 120.300 0.250 0.000 2.436 106 Y HA 0.366 4.916 4.550 -0.000 0.000 0.327 106 Y C 0.322 176.339 175.900 0.195 0.000 1.138 106 Y CA -0.770 57.456 58.100 0.209 0.000 1.042 106 Y CB 0.915 39.505 38.460 0.217 0.000 1.302 106 Y HN 0.853 nan 8.280 nan 0.000 0.439 107 K N 4.815 124.916 120.400 -0.500 0.000 3.100 107 K HA -0.328 3.992 4.320 -0.000 0.000 0.261 107 K C -0.495 176.064 176.600 -0.068 0.000 0.920 107 K CA 1.240 57.315 56.287 -0.354 0.000 0.683 107 K CB -1.249 30.941 32.500 -0.517 0.000 1.349 107 K HN 0.807 nan 8.250 nan 0.000 0.473 108 N N 0.211 118.910 118.700 -0.002 0.000 2.610 108 N HA -0.186 4.554 4.740 -0.000 0.000 0.271 108 N C -1.105 174.440 175.510 0.059 0.000 1.146 108 N CA 1.332 54.404 53.050 0.036 0.000 0.711 108 N CB -0.932 37.565 38.487 0.016 0.000 0.883 108 N HN 0.645 nan 8.380 nan 0.000 0.548 109 N N -0.608 118.139 118.700 0.079 0.000 2.710 109 N HA 0.354 5.094 4.740 -0.000 0.000 0.257 109 N C -1.434 174.020 175.510 -0.092 0.000 1.140 109 N CA -0.606 52.427 53.050 -0.027 0.000 0.953 109 N CB 1.231 39.753 38.487 0.059 0.000 1.664 109 N HN 0.223 nan 8.380 nan 0.000 0.497 110 c N 2.142 120.607 118.600 -0.225 0.000 2.322 110 c HA 0.605 5.174 4.570 -0.000 0.000 0.324 110 c C -0.909 173.153 174.090 -0.046 0.000 1.284 110 c CA -0.814 55.538 56.329 0.038 0.000 1.606 110 c CB -1.148 41.467 42.510 0.175 0.000 2.251 110 c HN 0.599 nan 8.230 nan 0.000 0.502 111 Y N 1.087 121.578 120.300 0.319 0.000 2.524 111 Y HA 0.681 5.231 4.550 -0.000 0.000 0.344 111 Y C 0.086 175.734 175.900 -0.420 0.000 1.012 111 Y CA -0.692 57.387 58.100 -0.034 0.000 1.068 111 Y CB 1.371 39.795 38.460 -0.059 0.000 1.249 111 Y HN 0.540 nan 8.280 nan 0.000 0.468 112 Q N 1.646 121.014 119.800 -0.721 0.000 2.268 112 Q HA 0.472 4.811 4.340 -0.000 0.000 0.266 112 Q C -2.234 173.344 176.000 -0.704 0.000 1.006 112 Q CA -0.593 54.627 55.803 -0.970 0.000 0.824 112 Q CB 1.050 28.595 28.738 -1.988 0.000 1.306 112 Q HN 0.584 nan 8.270 nan 0.000 0.424 113 F N 4.181 123.795 119.950 -0.561 0.000 2.334 113 F HA 0.488 5.015 4.527 -0.000 0.000 0.367 113 F C -0.482 174.955 175.800 -0.604 0.000 1.115 113 F CA -0.437 57.291 58.000 -0.453 0.000 1.116 113 F CB 0.601 39.357 39.000 -0.405 0.000 1.230 113 F HN 0.414 nan 8.300 nan 0.000 0.484 114 F N 2.067 121.739 119.950 -0.463 0.000 2.405 114 F HA 0.204 4.731 4.527 -0.000 0.000 0.355 114 F C 0.979 176.548 175.800 -0.386 0.000 1.121 114 F CA -1.146 56.517 58.000 -0.561 0.000 1.112 114 F CB 0.918 39.214 39.000 -1.173 0.000 1.126 114 F HN 0.452 nan 8.300 nan 0.000 0.481 115 D N -0.456 119.904 120.400 -0.067 0.000 2.339 115 D HA -0.020 4.620 4.640 -0.000 0.000 0.217 115 D C 0.216 176.562 176.300 0.077 0.000 1.050 115 D CA 0.176 54.185 54.000 0.016 0.000 0.856 115 D CB -0.227 40.574 40.800 0.001 0.000 0.922 115 D HN 0.323 nan 8.370 nan 0.000 0.518 116 E N 0.939 121.208 120.200 0.115 0.000 1.972 116 E HA 0.094 4.444 4.350 -0.000 0.000 0.292 116 E C -0.367 176.394 176.600 0.268 0.000 1.193 116 E CA -0.240 56.269 56.400 0.182 0.000 1.228 116 E CB -0.192 29.635 29.700 0.212 0.000 1.167 116 E HN 0.240 nan 8.360 nan 0.000 0.479 117 S N 3.065 118.903 115.700 0.229 0.000 3.332 117 S HA -0.182 4.288 4.470 -0.000 0.000 0.395 117 S C -0.139 174.629 174.600 0.280 0.000 1.180 117 S CA 0.559 58.915 58.200 0.261 0.000 0.985 117 S CB 0.154 63.453 63.200 0.166 0.000 0.694 117 S HN 0.320 nan 8.310 nan 0.000 0.502 118 K N 3.037 123.646 120.400 0.349 0.000 2.536 118 K HA 0.320 4.640 4.320 -0.000 0.000 0.269 118 K C -0.642 176.174 176.600 0.361 0.000 0.965 118 K CA -1.074 55.373 56.287 0.266 0.000 0.860 118 K CB 0.934 33.527 32.500 0.155 0.000 1.423 118 K HN 0.767 nan 8.250 nan 0.000 0.438 119 N N -0.542 118.325 118.700 0.279 0.000 2.288 119 N HA -0.051 4.689 4.740 -0.000 0.000 0.237 119 N C 0.557 176.107 175.510 0.067 0.000 1.311 119 N CA -0.272 52.982 53.050 0.340 0.000 0.909 119 N CB 0.309 38.955 38.487 0.266 0.000 1.167 119 N HN 0.774 nan 8.380 nan 0.000 0.476 120 W N -0.423 120.541 121.300 -0.560 0.000 2.363 120 W HA -0.146 4.514 4.660 -0.000 0.000 0.296 120 W C 1.194 177.260 176.519 -0.755 0.000 1.212 120 W CA 1.084 57.643 57.345 -1.309 0.000 1.260 120 W CB -0.272 28.147 29.460 -1.735 0.000 1.131 120 W HN 0.608 nan 8.180 nan 0.000 0.530 121 Y N 0.294 120.634 120.300 0.067 0.000 2.109 121 Y HA -0.210 4.339 4.550 -0.000 0.000 0.285 121 Y C 2.457 178.234 175.900 -0.205 0.000 1.131 121 Y CA 1.906 60.025 58.100 0.031 0.000 1.121 121 Y CB -1.111 37.406 38.460 0.094 0.000 0.987 121 Y HN -0.071 nan 8.280 nan 0.000 0.495 122 E N -0.227 119.982 120.200 0.015 0.000 2.130 122 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 122 E C 2.361 178.769 176.600 -0.320 0.000 0.998 122 E CA 1.371 57.718 56.400 -0.088 0.000 0.806 122 E CB -0.248 29.443 29.700 -0.014 0.000 0.738 122 E HN 0.268 nan 8.360 nan 0.000 0.459 123 S N 0.653 116.042 115.700 -0.518 0.000 2.348 123 S HA -0.241 4.229 4.470 -0.000 0.000 0.221 123 S C 2.040 176.091 174.600 -0.914 0.000 1.033 123 S CA 1.654 59.273 58.200 -0.969 0.000 1.010 123 S CB -0.086 62.539 63.200 -0.958 0.000 0.891 123 S HN 0.127 nan 8.310 nan 0.000 0.442 124 Q N 0.982 120.248 119.800 -0.889 0.000 2.291 124 Q HA 0.152 4.492 4.340 -0.000 0.000 0.206 124 Q C 1.834 177.601 176.000 -0.388 0.000 0.976 124 Q CA 1.599 56.975 55.803 -0.712 0.000 0.875 124 Q CB -0.701 27.508 28.738 -0.882 0.000 0.927 124 Q HN 0.573 nan 8.270 nan 0.000 0.450 125 A N -0.674 121.954 122.820 -0.321 0.000 1.873 125 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 125 A C 2.286 179.760 177.584 -0.183 0.000 1.186 125 A CA 1.599 53.525 52.037 -0.186 0.000 0.616 125 A CB -0.787 18.136 19.000 -0.128 0.000 0.823 125 A HN 0.426 nan 8.150 nan 0.000 0.442 126 S N -0.303 115.239 115.700 -0.262 0.000 2.359 126 S HA -0.264 4.206 4.470 -0.000 0.000 0.222 126 S C 1.998 176.495 174.600 -0.173 0.000 1.038 126 S CA 1.608 59.673 58.200 -0.224 0.000 1.051 126 S CB -1.000 62.006 63.200 -0.324 0.000 0.944 126 S HN 0.718 nan 8.310 nan 0.000 0.433 127 c N 1.828 120.303 118.600 -0.208 0.000 2.376 127 c HA -0.169 4.401 4.570 -0.000 0.000 0.275 127 c C 2.747 176.834 174.090 -0.005 0.000 1.200 127 c CA 1.130 57.428 56.329 -0.053 0.000 1.756 127 c CB -1.470 41.000 42.510 -0.067 0.000 2.050 127 c HN 0.575 nan 8.230 nan 0.000 0.460 128 M N 0.693 120.257 119.600 -0.059 0.000 2.159 128 M HA -0.153 4.327 4.480 -0.000 0.000 0.263 128 M C 2.456 178.744 176.300 -0.020 0.000 1.063 128 M CA 1.910 57.188 55.300 -0.035 0.000 1.110 128 M CB -0.715 31.856 32.600 -0.049 0.000 1.374 128 M HN 0.505 nan 8.290 nan 0.000 0.411 129 S N 0.296 115.980 115.700 -0.026 0.000 2.440 129 S HA -0.185 4.285 4.470 -0.000 0.000 0.240 129 S C 1.501 176.114 174.600 0.022 0.000 1.014 129 S CA 1.386 59.582 58.200 -0.006 0.000 0.980 129 S CB -0.129 63.066 63.200 -0.010 0.000 0.775 129 S HN 0.598 nan 8.310 nan 0.000 0.499 130 Q N 0.483 120.311 119.800 0.047 0.000 2.172 130 Q HA 0.292 4.631 4.340 -0.000 0.000 0.217 130 Q C -0.360 175.637 176.000 -0.005 0.000 0.832 130 Q CA -0.312 55.531 55.803 0.066 0.000 1.010 130 Q CB 0.290 29.157 28.738 0.215 0.000 1.133 130 Q HN 0.576 nan 8.270 nan 0.000 0.489 131 N N 0.837 119.528 118.700 -0.015 0.000 2.568 131 N HA -0.206 4.534 4.740 -0.000 0.000 0.277 131 N C -1.502 173.982 175.510 -0.044 0.000 1.200 131 N CA 0.860 53.885 53.050 -0.041 0.000 0.702 131 N CB -0.802 37.644 38.487 -0.070 0.000 0.889 131 N HN 0.486 nan 8.380 nan 0.000 0.546 132 A N 0.010 122.832 122.820 0.003 0.000 2.438 132 A HA 0.838 5.158 4.320 -0.000 0.000 0.301 132 A C -0.851 176.751 177.584 0.029 0.000 1.101 132 A CA 0.063 52.125 52.037 0.041 0.000 0.621 132 A CB 0.516 19.627 19.000 0.185 0.000 1.350 132 A HN 0.960 nan 8.150 nan 0.000 0.496 133 S N -1.303 114.420 115.700 0.040 0.000 2.720 133 S HA 0.757 5.227 4.470 -0.000 0.000 0.287 133 S C -0.863 173.748 174.600 0.018 0.000 1.168 133 S CA -0.820 57.382 58.200 0.002 0.000 0.832 133 S CB 0.607 63.817 63.200 0.017 0.000 1.166 133 S HN 0.828 nan 8.310 nan 0.000 0.493 134 L N 1.693 122.909 121.223 -0.011 0.000 2.439 134 L HA 0.293 4.632 4.340 -0.000 0.000 0.269 134 L C 0.131 177.066 176.870 0.107 0.000 1.179 134 L CA -0.789 54.074 54.840 0.040 0.000 0.828 134 L CB 0.156 42.210 42.059 -0.009 0.000 1.106 134 L HN 0.655 nan 8.230 nan 0.000 0.467 135 L N 3.748 125.040 121.223 0.115 0.000 2.706 135 L HA -0.079 4.261 4.340 -0.000 0.000 0.282 135 L C 0.045 176.934 176.870 0.031 0.000 1.219 135 L CA 0.996 55.888 54.840 0.087 0.000 0.935 135 L CB -0.264 41.840 42.059 0.075 0.000 1.204 135 L HN 0.566 nan 8.230 nan 0.000 0.491 136 K N 4.522 124.821 120.400 -0.168 0.000 2.182 136 K HA 0.570 4.890 4.320 -0.000 0.000 0.262 136 K C -1.461 174.913 176.600 -0.378 0.000 0.957 136 K CA -0.899 54.941 56.287 -0.746 0.000 0.842 136 K CB 1.531 33.510 32.500 -0.867 0.000 1.099 136 K HN 0.555 nan 8.250 nan 0.000 0.438 137 V N 6.582 126.301 119.914 -0.325 0.000 2.350 137 V HA 0.183 4.303 4.120 -0.000 0.000 0.276 137 V C -0.209 176.044 176.094 0.265 0.000 1.028 137 V CA -0.375 62.043 62.300 0.197 0.000 0.860 137 V CB 0.485 32.623 31.823 0.525 0.000 0.990 137 V HN 0.927 nan 8.190 nan 0.000 0.453 138 Y N 2.706 123.058 120.300 0.087 0.000 2.423 138 Y HA 0.587 5.137 4.550 -0.000 0.000 0.257 138 Y C 0.607 176.552 175.900 0.076 0.000 1.087 138 Y CA 0.084 58.232 58.100 0.081 0.000 1.258 138 Y CB 0.676 39.138 38.460 0.004 0.000 1.237 138 Y HN 0.523 nan 8.280 nan 0.000 0.517 139 S N 0.669 116.123 115.700 -0.410 0.000 2.584 139 S HA 0.296 4.766 4.470 -0.000 0.000 0.280 139 S C -0.507 173.919 174.600 -0.291 0.000 1.162 139 S CA -0.904 57.122 58.200 -0.290 0.000 0.951 139 S CB 1.472 64.515 63.200 -0.262 0.000 1.108 139 S HN 0.302 nan 8.310 nan 0.000 0.464 140 K N 2.069 122.264 120.400 -0.343 0.000 2.555 140 K HA -0.001 4.319 4.320 -0.000 0.000 0.193 140 K C 0.586 177.133 176.600 -0.089 0.000 1.032 140 K CA 0.980 57.026 56.287 -0.401 0.000 1.004 140 K CB 0.073 32.212 32.500 -0.601 0.000 0.804 140 K HN 0.598 nan 8.250 nan 0.000 0.496 141 E N 0.443 120.601 120.200 -0.070 0.000 2.162 141 E HA -0.041 4.308 4.350 -0.000 0.000 0.193 141 E C 0.811 177.442 176.600 0.052 0.000 0.953 141 E CA 0.737 57.140 56.400 0.005 0.000 0.849 141 E CB 0.249 29.945 29.700 -0.006 0.000 0.810 141 E HN 0.136 nan 8.360 nan 0.000 0.470 142 D N 0.195 120.589 120.400 -0.009 0.000 2.340 142 D HA 0.062 4.701 4.640 -0.000 0.000 0.217 142 D C 0.254 176.653 176.300 0.164 0.000 1.081 142 D CA 0.299 54.321 54.000 0.036 0.000 0.842 142 D CB 0.472 41.264 40.800 -0.013 0.000 0.934 142 D HN 0.169 nan 8.370 nan 0.000 0.511 143 Q N 0.131 120.033 119.800 0.170 0.000 2.023 143 Q HA 0.015 4.355 4.340 -0.000 0.000 0.221 143 Q C 0.301 176.438 176.000 0.229 0.000 0.806 143 Q CA -0.068 55.864 55.803 0.214 0.000 1.052 143 Q CB 0.852 29.672 28.738 0.137 0.000 1.229 143 Q HN 0.061 nan 8.270 nan 0.000 0.440 144 D N 0.476 121.030 120.400 0.257 0.000 2.311 144 D HA -0.195 4.445 4.640 -0.000 0.000 0.212 144 D C 1.665 177.952 176.300 -0.020 0.000 0.972 144 D CA 0.767 54.894 54.000 0.211 0.000 0.887 144 D CB -0.048 40.859 40.800 0.179 0.000 0.915 144 D HN 0.286 nan 8.370 nan 0.000 0.497 145 L N -1.134 119.945 121.223 -0.240 0.000 2.131 145 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 145 L C 1.897 178.583 176.870 -0.306 0.000 1.092 145 L CA 1.053 55.639 54.840 -0.424 0.000 0.759 145 L CB -1.886 39.701 42.059 -0.787 0.000 0.903 145 L HN -0.003 nan 8.230 nan 0.000 0.435 146 L N 0.398 121.439 121.223 -0.303 0.000 2.263 146 L HA -0.172 4.168 4.340 -0.000 0.000 0.216 146 L C 2.553 179.266 176.870 -0.261 0.000 1.111 146 L CA 1.448 56.069 54.840 -0.365 0.000 0.773 146 L CB -1.116 40.606 42.059 -0.562 0.000 0.906 146 L HN 0.482 nan 8.230 nan 0.000 0.439 147 K N -0.971 119.296 120.400 -0.221 0.000 2.362 147 K HA -0.066 4.253 4.320 -0.000 0.000 0.200 147 K C 1.651 178.191 176.600 -0.101 0.000 1.046 147 K CA 0.748 56.954 56.287 -0.136 0.000 0.952 147 K CB -0.066 32.413 32.500 -0.036 0.000 0.753 147 K HN 0.346 nan 8.250 nan 0.000 0.466 148 L N 1.114 122.263 121.223 -0.124 0.000 2.607 148 L HA 0.074 4.414 4.340 -0.000 0.000 0.228 148 L C 0.274 177.069 176.870 -0.126 0.000 1.123 148 L CA -0.318 54.447 54.840 -0.126 0.000 0.890 148 L CB 0.322 42.289 42.059 -0.153 0.000 1.103 148 L HN -0.162 nan 8.230 nan 0.000 0.468 149 V N 0.823 120.691 119.914 -0.075 0.000 2.655 149 V HA 0.007 4.127 4.120 -0.000 0.000 0.300 149 V C 0.493 176.579 176.094 -0.014 0.000 1.044 149 V CA 0.017 62.304 62.300 -0.022 0.000 1.095 149 V CB 0.915 32.862 31.823 0.207 0.000 0.952 149 V HN 0.192 nan 8.190 nan 0.000 0.485 150 K N 2.426 122.816 120.400 -0.016 0.000 2.123 150 K HA 0.562 4.882 4.320 -0.000 0.000 0.248 150 K C 0.375 176.942 176.600 -0.055 0.000 0.969 150 K CA 0.102 56.348 56.287 -0.068 0.000 0.882 150 K CB 1.383 33.832 32.500 -0.085 0.000 1.080 150 K HN 0.879 nan 8.250 nan 0.000 0.441 151 S N -0.354 115.186 115.700 -0.267 0.000 3.443 151 S HA -0.257 4.213 4.470 -0.000 0.000 0.635 151 S C -1.196 172.940 174.600 -0.773 0.000 2.555 151 S CA 0.459 58.385 58.200 -0.456 0.000 2.778 151 S CB -0.736 62.309 63.200 -0.258 0.000 0.331 151 S HN 0.501 nan 8.310 nan 0.000 1.765 152 Y N 1.454 121.383 120.300 -0.618 0.000 2.446 152 Y HA 0.709 5.259 4.550 -0.000 0.000 0.338 152 Y C 0.703 176.097 175.900 -0.844 0.000 1.055 152 Y CA -0.546 57.200 58.100 -0.590 0.000 1.101 152 Y CB 1.583 39.767 38.460 -0.462 0.000 1.221 152 Y HN 0.532 nan 8.280 nan 0.000 0.460 153 H N 0.038 119.221 119.070 0.188 0.000 2.996 153 H HA 0.126 4.682 4.556 -0.000 0.000 0.368 153 H C -1.429 174.094 175.328 0.324 0.000 1.185 153 H CA -1.716 54.456 56.048 0.207 0.000 1.160 153 H CB 1.176 31.103 29.762 0.275 0.000 1.820 153 H HN 0.784 nan 8.280 nan 0.000 0.547 154 W N 3.697 125.249 121.300 0.419 0.000 2.210 154 W HA 0.242 4.902 4.660 -0.000 0.000 0.330 154 W C 0.786 177.513 176.519 0.347 0.000 1.334 154 W CA -0.281 57.280 57.345 0.360 0.000 1.227 154 W CB 0.609 30.201 29.460 0.220 0.000 1.178 154 W HN 0.466 nan 8.180 nan 0.000 0.560 155 M N 1.359 121.417 119.600 0.765 0.000 2.719 155 M HA 0.694 5.174 4.480 -0.000 0.000 0.291 155 M C 0.683 177.399 176.300 0.694 0.000 1.264 155 M CA -0.825 54.843 55.300 0.614 0.000 0.811 155 M CB 1.417 34.412 32.600 0.658 0.000 1.756 155 M HN 0.425 nan 8.290 nan 0.000 0.464 156 G N 1.167 110.391 108.800 0.706 0.000 3.340 156 G HA2 0.354 4.314 3.960 -0.000 0.000 0.240 156 G HA3 0.354 4.314 3.960 -0.000 0.000 0.240 156 G C -0.542 174.882 174.900 0.875 0.000 1.327 156 G CA -0.110 45.474 45.100 0.806 0.000 1.170 156 G HN 0.456 nan 8.290 nan 0.000 0.520 157 L N 1.727 123.314 121.223 0.607 0.000 2.264 157 L HA 0.653 4.993 4.340 -0.000 0.000 0.289 157 L C -0.054 176.986 176.870 0.284 0.000 1.044 157 L CA -0.750 54.181 54.840 0.151 0.000 0.807 157 L CB 1.663 43.678 42.059 -0.073 0.000 1.192 157 L HN 0.039 nan 8.230 nan 0.000 0.425 158 V N 1.282 121.286 119.914 0.151 0.000 3.049 158 V HA 0.540 4.659 4.120 -0.000 0.000 0.309 158 V C -1.036 174.836 176.094 -0.370 0.000 1.148 158 V CA -0.789 61.446 62.300 -0.108 0.000 0.990 158 V CB 1.691 33.288 31.823 -0.377 0.000 1.039 158 V HN 0.873 nan 8.190 nan 0.000 0.430 159 H N 3.155 121.598 119.070 -1.046 0.000 2.551 159 H HA 0.665 5.221 4.556 -0.000 0.000 0.321 159 H C -1.247 173.692 175.328 -0.648 0.000 1.028 159 H CA -1.048 54.272 56.048 -1.214 0.000 1.215 159 H CB 1.541 30.085 29.762 -2.029 0.000 1.414 159 H HN 0.735 nan 8.280 nan 0.000 0.480 160 I N 8.301 128.655 120.570 -0.360 0.000 2.312 160 I HA 0.173 4.343 4.170 -0.000 0.000 0.290 160 I C -1.433 174.440 176.117 -0.407 0.000 1.008 160 I CA -2.275 58.809 61.300 -0.360 0.000 1.226 160 I CB 1.881 39.771 38.000 -0.184 0.000 1.371 160 I HN 0.603 nan 8.210 nan 0.000 0.468 161 P HA -0.170 nan 4.420 nan 0.000 0.260 161 P C 1.118 178.327 177.300 -0.151 0.000 1.264 161 P CA 0.808 63.674 63.100 -0.390 0.000 0.748 161 P CB -0.699 30.810 31.700 -0.319 0.000 1.025 162 T N -3.725 110.767 114.554 -0.104 0.000 3.427 162 T HA -0.054 4.295 4.350 -0.000 0.000 0.256 162 T C 0.758 175.449 174.700 -0.016 0.000 1.172 162 T CA -0.072 61.998 62.100 -0.051 0.000 1.018 162 T CB -1.269 67.575 68.868 -0.041 0.000 0.981 162 T HN 0.020 nan 8.240 nan 0.000 0.555 163 N N 0.068 118.772 118.700 0.008 0.000 2.776 163 N HA -0.103 4.637 4.740 -0.000 0.000 0.250 163 N C 0.356 175.884 175.510 0.030 0.000 1.112 163 N CA 1.015 54.081 53.050 0.028 0.000 0.733 163 N CB -1.503 36.986 38.487 0.004 0.000 1.097 163 N HN 0.812 nan 8.380 nan 0.000 0.558 164 G N -1.409 107.425 108.800 0.057 0.000 2.568 164 G HA2 0.689 4.649 3.960 -0.000 0.000 0.293 164 G HA3 0.689 4.649 3.960 -0.000 0.000 0.293 164 G C 0.135 174.979 174.900 -0.094 0.000 1.347 164 G CA 0.050 45.153 45.100 0.005 0.000 1.039 164 G HN 0.164 nan 8.290 nan 0.000 0.523 165 S N -1.727 113.907 115.700 -0.109 0.000 2.718 165 S HA 0.493 4.963 4.470 -0.000 0.000 0.292 165 S C -1.100 173.370 174.600 -0.216 0.000 1.125 165 S CA -0.455 57.655 58.200 -0.151 0.000 1.013 165 S CB 0.803 63.992 63.200 -0.019 0.000 1.192 165 S HN 0.487 nan 8.310 nan 0.000 0.535 166 W N 2.082 123.264 121.300 -0.197 0.000 2.261 166 W HA 0.490 5.150 4.660 -0.000 0.000 0.323 166 W C 0.588 176.987 176.519 -0.200 0.000 1.243 166 W CA -0.138 57.097 57.345 -0.183 0.000 1.210 166 W CB 0.385 29.721 29.460 -0.206 0.000 1.149 166 W HN 0.636 nan 8.180 nan 0.000 0.562 167 Q N 1.052 120.825 119.800 -0.045 0.000 2.626 167 Q HA 0.522 4.861 4.340 -0.000 0.000 0.300 167 Q C -1.479 174.404 176.000 -0.195 0.000 0.988 167 Q CA -1.137 54.584 55.803 -0.137 0.000 0.761 167 Q CB 1.456 30.189 28.738 -0.009 0.000 1.494 167 Q HN 0.522 nan 8.270 nan 0.000 0.439 168 W N 0.943 122.347 121.300 0.173 0.000 2.303 168 W HA 0.250 4.910 4.660 -0.000 0.000 0.334 168 W C 0.826 177.441 176.519 0.160 0.000 1.197 168 W CA -0.155 57.304 57.345 0.190 0.000 1.262 168 W CB 0.952 30.516 29.460 0.174 0.000 1.153 168 W HN 0.821 nan 8.180 nan 0.000 0.596 169 E N 0.121 120.601 120.200 0.467 0.000 2.339 169 E HA -0.292 4.057 4.350 -0.000 0.000 0.201 169 E C 0.919 177.669 176.600 0.249 0.000 1.015 169 E CA 1.668 58.276 56.400 0.346 0.000 0.841 169 E CB -0.418 29.558 29.700 0.460 0.000 0.754 169 E HN 0.460 nan 8.360 nan 0.000 0.508 170 D N -0.795 119.760 120.400 0.259 0.000 2.358 170 D HA 0.162 4.802 4.640 -0.000 0.000 0.224 170 D C 1.290 177.680 176.300 0.150 0.000 1.123 170 D CA 0.213 54.315 54.000 0.170 0.000 0.833 170 D CB 0.067 40.946 40.800 0.132 0.000 0.946 170 D HN 0.211 nan 8.370 nan 0.000 0.505 171 G N 0.324 109.222 108.800 0.163 0.000 2.205 171 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.261 171 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.261 171 G C 0.430 175.423 174.900 0.155 0.000 0.980 171 G CA 0.461 45.635 45.100 0.125 0.000 0.632 171 G HN 0.913 nan 8.290 nan 0.000 0.533 172 S N 0.192 116.030 115.700 0.231 0.000 2.548 172 S HA 0.598 5.068 4.470 -0.000 0.000 0.277 172 S C 0.571 175.397 174.600 0.377 0.000 1.315 172 S CA -0.189 58.174 58.200 0.272 0.000 1.050 172 S CB 1.652 65.002 63.200 0.251 0.000 0.918 172 S HN 1.616 nan 8.310 nan 0.000 0.497 173 I N 3.421 124.157 120.570 0.278 0.000 2.588 173 I HA 0.374 4.544 4.170 -0.000 0.000 0.283 173 I C -0.149 176.159 176.117 0.319 0.000 1.119 173 I CA -0.889 60.547 61.300 0.228 0.000 1.419 173 I CB 0.484 38.575 38.000 0.151 0.000 1.394 173 I HN 0.751 nan 8.210 nan 0.000 0.562 174 L N 6.904 128.229 121.223 0.170 0.000 2.397 174 L HA 0.353 4.693 4.340 -0.000 0.000 0.271 174 L C 0.011 177.005 176.870 0.208 0.000 1.148 174 L CA 0.769 55.730 54.840 0.202 0.000 0.825 174 L CB 1.035 43.079 42.059 -0.025 0.000 1.117 174 L HN 0.764 nan 8.230 nan 0.000 0.456 175 S N 5.194 121.047 115.700 0.255 0.000 2.608 175 S HA 0.625 5.095 4.470 -0.000 0.000 0.291 175 S C -2.473 172.203 174.600 0.127 0.000 1.146 175 S CA -1.020 57.285 58.200 0.175 0.000 1.043 175 S CB 1.233 64.543 63.200 0.183 0.000 1.037 175 S HN 0.678 nan 8.310 nan 0.000 0.520 176 P HA 0.199 nan 4.420 nan 0.000 0.272 176 P C -0.760 176.569 177.300 0.048 0.000 1.223 176 P CA -0.107 63.029 63.100 0.060 0.000 0.784 176 P CB 0.213 31.941 31.700 0.047 0.000 0.923 177 N N -0.121 118.599 118.700 0.033 0.000 2.747 177 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 177 N C 0.417 175.923 175.510 -0.006 0.000 1.107 177 N CA 0.735 53.793 53.050 0.013 0.000 0.707 177 N CB -1.719 36.769 38.487 0.003 0.000 1.054 177 N HN 0.472 nan 8.380 nan 0.000 0.555 178 L N -1.040 120.200 121.223 0.027 0.000 3.087 178 L HA 0.346 4.686 4.340 -0.000 0.000 0.169 178 L C 0.859 177.790 176.870 0.101 0.000 1.276 178 L CA 0.135 54.984 54.840 0.014 0.000 0.865 178 L CB -0.104 42.023 42.059 0.113 0.000 1.368 178 L HN -0.038 nan 8.230 nan 0.000 0.548 179 L N 0.437 121.761 121.223 0.167 0.000 2.325 179 L HA 0.362 4.702 4.340 -0.000 0.000 0.279 179 L C -0.523 176.400 176.870 0.090 0.000 1.054 179 L CA -0.205 54.749 54.840 0.191 0.000 0.804 179 L CB 1.638 43.825 42.059 0.212 0.000 1.200 179 L HN 0.091 nan 8.230 nan 0.000 0.436 180 T N 3.639 118.241 114.554 0.080 0.000 2.756 180 T HA 0.535 4.885 4.350 -0.000 0.000 0.290 180 T C 0.010 174.703 174.700 -0.012 0.000 0.985 180 T CA -0.301 61.815 62.100 0.026 0.000 0.955 180 T CB 0.647 69.536 68.868 0.034 0.000 0.930 180 T HN 0.248 nan 8.240 nan 0.000 0.451 181 I N 4.248 124.776 120.570 -0.070 0.000 2.440 181 I HA 0.409 4.579 4.170 -0.000 0.000 0.294 181 I C -0.284 175.771 176.117 -0.105 0.000 0.995 181 I CA -0.964 60.253 61.300 -0.138 0.000 1.306 181 I CB 1.034 38.858 38.000 -0.292 0.000 1.407 181 I HN 0.316 nan 8.210 nan 0.000 0.501 182 I N 4.586 125.102 120.570 -0.091 0.000 2.530 182 I HA 0.429 4.598 4.170 -0.000 0.000 0.297 182 I C -0.273 175.748 176.117 -0.159 0.000 1.011 182 I CA -0.655 60.614 61.300 -0.051 0.000 1.107 182 I CB 1.564 39.623 38.000 0.098 0.000 1.285 182 I HN 0.647 nan 8.210 nan 0.000 0.436 183 E N 5.717 125.829 120.200 -0.146 0.000 2.283 183 E HA 0.477 4.827 4.350 -0.000 0.000 0.258 183 E C -0.549 175.952 176.600 -0.165 0.000 0.893 183 E CA -0.234 56.048 56.400 -0.197 0.000 0.798 183 E CB 1.324 30.953 29.700 -0.119 0.000 1.242 183 E HN 0.557 nan 8.360 nan 0.000 0.414 184 M N 2.346 121.792 119.600 -0.257 0.000 2.241 184 M HA 0.208 4.688 4.480 -0.000 0.000 0.374 184 M C -0.048 176.165 176.300 -0.145 0.000 0.922 184 M CA 0.027 55.240 55.300 -0.145 0.000 1.031 184 M CB 1.124 33.684 32.600 -0.066 0.000 1.864 184 M HN 0.416 nan 8.290 nan 0.000 0.636 185 Q N 0.856 120.531 119.800 -0.207 0.000 2.501 185 Q HA 0.453 4.793 4.340 -0.000 0.000 0.288 185 Q C -1.404 174.548 176.000 -0.081 0.000 1.051 185 Q CA -0.627 55.095 55.803 -0.135 0.000 0.788 185 Q CB 3.505 32.131 28.738 -0.187 0.000 1.469 185 Q HN 0.054 nan 8.270 nan 0.000 0.416 186 K N 0.221 120.605 120.400 -0.026 0.000 2.201 186 K HA 0.710 5.030 4.320 -0.000 0.000 0.278 186 K C -0.940 175.683 176.600 0.039 0.000 1.027 186 K CA -0.069 56.225 56.287 0.013 0.000 0.909 186 K CB 1.010 33.519 32.500 0.015 0.000 1.062 186 K HN 0.704 nan 8.250 nan 0.000 0.465 187 G N 1.982 110.833 108.800 0.085 0.000 2.547 187 G HA2 0.148 4.108 3.960 -0.000 0.000 0.291 187 G HA3 0.148 4.108 3.960 -0.000 0.000 0.291 187 G C -1.136 173.869 174.900 0.174 0.000 1.471 187 G CA -0.572 44.597 45.100 0.114 0.000 0.798 187 G HN 0.613 nan 8.290 nan 0.000 0.504 188 D N -0.422 119.998 120.400 0.033 0.000 2.501 188 D HA 0.283 4.923 4.640 -0.000 0.000 0.224 188 D C -0.016 176.168 176.300 -0.193 0.000 1.202 188 D CA 0.263 54.157 54.000 -0.176 0.000 0.829 188 D CB 0.701 41.298 40.800 -0.337 0.000 1.023 188 D HN 0.315 nan 8.370 nan 0.000 0.499 189 c N 0.389 119.033 118.600 0.074 0.000 3.044 189 c HA 0.926 5.495 4.570 -0.000 0.000 0.315 189 c C -0.476 173.881 174.090 0.446 0.000 1.320 189 c CA -0.617 55.707 56.329 -0.008 0.000 1.582 189 c CB 1.941 44.151 42.510 -0.499 0.000 2.039 189 c HN 0.293 nan 8.230 nan 0.000 0.466 190 A N 0.879 124.028 122.820 0.548 0.000 2.520 190 A HA 0.817 5.137 4.320 -0.000 0.000 0.298 190 A C -1.567 176.437 177.584 0.699 0.000 1.051 190 A CA -0.345 51.988 52.037 0.494 0.000 0.690 190 A CB 0.712 19.814 19.000 0.169 0.000 1.281 190 A HN 0.787 nan 8.150 nan 0.000 0.402 191 L N 1.693 123.211 121.223 0.493 0.000 2.325 191 L HA 0.430 4.770 4.340 -0.000 0.000 0.279 191 L C -0.343 176.754 176.870 0.377 0.000 1.054 191 L CA -0.693 54.385 54.840 0.397 0.000 0.804 191 L CB 1.261 43.399 42.059 0.132 0.000 1.200 191 L HN 0.804 nan 8.230 nan 0.000 0.436 192 Y N 2.475 122.963 120.300 0.312 0.000 2.304 192 Y HA 0.606 5.156 4.550 -0.000 0.000 0.328 192 Y C -0.135 175.837 175.900 0.120 0.000 1.123 192 Y CA -0.517 57.725 58.100 0.237 0.000 1.218 192 Y CB 1.152 39.765 38.460 0.254 0.000 1.207 192 Y HN 0.618 nan 8.280 nan 0.000 0.495 193 A N 4.008 126.211 122.820 -1.027 0.000 2.413 193 A HA 0.529 4.849 4.320 -0.000 0.000 0.307 193 A C -0.734 176.198 177.584 -1.087 0.000 1.087 193 A CA -0.742 50.795 52.037 -0.834 0.000 0.750 193 A CB 1.190 19.887 19.000 -0.504 0.000 1.296 193 A HN 0.747 nan 8.150 nan 0.000 0.423 194 S N 0.843 116.207 115.700 -0.560 0.000 2.525 194 S HA 0.383 4.853 4.470 -0.000 0.000 0.285 194 S C 0.537 174.986 174.600 -0.252 0.000 1.283 194 S CA 1.154 59.169 58.200 -0.309 0.000 1.072 194 S CB -0.262 62.842 63.200 -0.160 0.000 0.867 194 S HN 2.001 nan 8.310 nan 0.000 0.492 195 S N 3.426 119.009 115.700 -0.195 0.000 4.237 195 S HA -0.139 4.331 4.470 -0.000 0.000 0.399 195 S C -0.277 174.365 174.600 0.070 0.000 0.913 195 S CA 0.010 58.174 58.200 -0.061 0.000 1.039 195 S CB -2.227 60.976 63.200 0.005 0.000 0.751 195 S HN 1.093 nan 8.310 nan 0.000 0.561 196 F N -0.712 119.342 119.950 0.173 0.000 2.313 196 F HA -0.215 4.312 4.527 -0.000 0.000 0.226 196 F C 0.430 176.272 175.800 0.069 0.000 1.032 196 F CA 1.437 59.576 58.000 0.232 0.000 0.917 196 F CB -0.613 38.501 39.000 0.190 0.000 1.070 196 F HN 0.414 nan 8.300 nan 0.000 0.804 197 K N 0.810 121.231 120.400 0.034 0.000 2.562 197 K HA 0.712 5.032 4.320 -0.000 0.000 0.267 197 K C -0.100 176.485 176.600 -0.026 0.000 0.938 197 K CA -0.595 55.687 56.287 -0.009 0.000 0.840 197 K CB 2.417 34.871 32.500 -0.077 0.000 1.390 197 K HN 0.387 nan 8.250 nan 0.000 0.428 198 G N 1.180 109.993 108.800 0.021 0.000 2.470 198 G HA2 0.434 4.394 3.960 -0.000 0.000 0.320 198 G HA3 0.434 4.394 3.960 -0.000 0.000 0.320 198 G C -1.999 172.928 174.900 0.045 0.000 1.245 198 G CA -0.330 44.792 45.100 0.037 0.000 0.935 198 G HN 0.503 nan 8.290 nan 0.000 0.476 199 Y N 3.776 124.055 120.300 -0.035 0.000 2.356 199 Y HA 0.526 5.076 4.550 -0.000 0.000 0.334 199 Y C 0.358 176.228 175.900 -0.051 0.000 0.958 199 Y CA -1.160 56.913 58.100 -0.045 0.000 1.196 199 Y CB 0.742 39.212 38.460 0.017 0.000 1.137 199 Y HN 0.436 nan 8.280 nan 0.000 0.485 200 I N 5.793 126.143 120.570 -0.366 0.000 2.668 200 I HA 0.020 4.190 4.170 -0.000 0.000 0.285 200 I C -0.072 175.895 176.117 -0.249 0.000 1.168 200 I CA 0.823 61.982 61.300 -0.236 0.000 1.424 200 I CB 0.478 38.366 38.000 -0.187 0.000 1.377 200 I HN 0.658 nan 8.210 nan 0.000 0.560 201 E N 6.298 126.537 120.200 0.066 0.000 2.383 201 E HA 0.236 4.586 4.350 -0.000 0.000 0.275 201 E C -0.613 176.141 176.600 0.257 0.000 0.918 201 E CA -0.806 55.670 56.400 0.127 0.000 0.764 201 E CB 1.210 31.015 29.700 0.174 0.000 1.252 201 E HN 0.478 nan 8.360 nan 0.000 0.449 202 N N 2.496 121.313 118.700 0.196 0.000 2.454 202 N HA -0.045 4.695 4.740 -0.000 0.000 0.260 202 N C 0.346 176.036 175.510 0.300 0.000 1.218 202 N CA 0.161 53.320 53.050 0.183 0.000 0.904 202 N CB 0.522 39.092 38.487 0.138 0.000 1.065 202 N HN 0.602 nan 8.380 nan 0.000 0.462 203 c N 1.543 120.208 118.600 0.108 0.000 2.437 203 c HA 0.002 4.571 4.570 -0.000 0.000 0.283 203 c C 2.368 176.486 174.090 0.047 0.000 1.424 203 c CA 0.250 56.516 56.329 -0.105 0.000 1.782 203 c CB -0.999 41.209 42.510 -0.504 0.000 1.833 203 c HN 0.692 nan 8.230 nan 0.000 0.532 204 S N -0.382 115.434 115.700 0.193 0.000 2.501 204 S HA -0.021 4.449 4.470 -0.000 0.000 0.220 204 S C 0.846 175.607 174.600 0.268 0.000 0.997 204 S CA 0.422 58.768 58.200 0.244 0.000 0.919 204 S CB -0.087 63.237 63.200 0.206 0.000 0.778 204 S HN 0.640 nan 8.310 nan 0.000 0.523 205 T N 5.442 120.184 114.554 0.313 0.000 2.752 205 T HA 0.188 4.538 4.350 -0.000 0.000 0.295 205 T C -2.401 172.510 174.700 0.352 0.000 0.923 205 T CA -1.099 61.161 62.100 0.268 0.000 1.112 205 T CB 0.772 69.753 68.868 0.188 0.000 0.884 205 T HN 0.169 nan 8.240 nan 0.000 0.525 206 P HA 0.159 nan 4.420 nan 0.000 0.269 206 P C -0.402 176.992 177.300 0.156 0.000 1.215 206 P CA -0.238 63.030 63.100 0.280 0.000 0.780 206 P CB 0.766 32.582 31.700 0.194 0.000 0.898 207 N N -0.903 117.897 118.700 0.166 0.000 3.185 207 N HA 0.159 4.899 4.740 -0.000 0.000 0.238 207 N C -0.627 174.986 175.510 0.172 0.000 1.451 207 N CA -0.332 52.678 53.050 -0.066 0.000 0.888 207 N CB 1.721 39.810 38.487 -0.664 0.000 1.413 207 N HN 0.397 nan 8.380 nan 0.000 0.511 208 T N -1.178 113.477 114.554 0.169 0.000 2.788 208 T HA 0.617 4.967 4.350 -0.000 0.000 0.287 208 T C -0.293 174.701 174.700 0.490 0.000 1.007 208 T CA 0.004 62.297 62.100 0.322 0.000 1.005 208 T CB 0.443 69.498 68.868 0.312 0.000 1.012 208 T HN 0.491 nan 8.240 nan 0.000 0.530 209 Y N -1.798 118.701 120.300 0.331 0.000 2.625 209 Y HA 0.780 5.330 4.550 -0.000 0.000 0.338 209 Y C -1.519 174.466 175.900 0.142 0.000 1.123 209 Y CA -1.923 56.359 58.100 0.303 0.000 1.046 209 Y CB 1.261 39.889 38.460 0.281 0.000 1.299 209 Y HN 0.629 nan 8.280 nan 0.000 0.464 210 I N 2.328 123.011 120.570 0.189 0.000 2.447 210 I HA 0.463 4.633 4.170 -0.000 0.000 0.287 210 I C -0.925 175.184 176.117 -0.013 0.000 1.023 210 I CA -0.613 60.574 61.300 -0.188 0.000 1.083 210 I CB 1.536 39.209 38.000 -0.545 0.000 1.245 210 I HN 0.688 nan 8.210 nan 0.000 0.434 211 c N 6.160 124.742 118.600 -0.030 0.000 2.364 211 c HA 0.724 5.294 4.570 -0.000 0.000 0.356 211 c C 0.115 174.222 174.090 0.028 0.000 1.201 211 c CA -0.536 55.826 56.329 0.055 0.000 2.227 211 c CB 1.266 43.883 42.510 0.178 0.000 2.387 211 c HN 0.786 nan 8.230 nan 0.000 0.546 212 M N 2.283 121.967 119.600 0.140 0.000 2.433 212 M HA 0.405 4.884 4.480 -0.000 0.000 0.290 212 M C -1.482 174.883 176.300 0.108 0.000 1.173 212 M CA -0.125 55.218 55.300 0.072 0.000 0.905 212 M CB 1.859 34.415 32.600 -0.074 0.000 1.692 212 M HN 0.850 nan 8.290 nan 0.000 0.462 213 Q N 2.810 122.640 119.800 0.050 0.000 2.274 213 Q HA 0.626 4.966 4.340 -0.000 0.000 0.268 213 Q C -0.848 175.089 176.000 -0.105 0.000 1.015 213 Q CA -0.420 55.353 55.803 -0.050 0.000 0.775 213 Q CB 1.920 30.569 28.738 -0.149 0.000 1.256 213 Q HN 0.969 nan 8.270 nan 0.000 0.442 214 R N 0.625 121.062 120.500 -0.104 0.000 2.584 214 R HA 0.718 5.058 4.340 -0.000 0.000 0.253 214 R C 0.307 176.557 176.300 -0.084 0.000 1.251 214 R CA 0.642 56.684 56.100 -0.096 0.000 1.129 214 R CB -0.148 30.082 30.300 -0.117 0.000 1.239 214 R HN 0.825 nan 8.270 nan 0.000 0.595 215 T N 0.000 114.515 114.554 -0.066 0.000 3.816 215 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 215 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 215 T CB 0.000 68.844 68.868 -0.039 0.000 0.612 215 T HN 0.000 nan 8.240 nan 0.000 0.658