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 2doi_1_X DATA FIRST_RESID 81 DATA SEQUENCE LSEcKTGNGK NYRGTMSKTK NGITcQKWSS TSPHRPRFSP ATHPSEGLEE DATA SEQUENCE NYcRNPDNDP QGPWcYTTDP EKRYDYcDIL EcEEEcMHcS GENYDGKISK DATA SEQUENCE TMSGLEcQAW DSQSPHAHGY IPSKFPNKNL KKNYcRNPDR ELRPWcFTTD DATA SEQUENCE PNKRWELcDI PRcTTXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXPcK 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 81 L HA 0.000 nan 4.340 nan 0.000 0.249 81 L C 0.000 176.818 176.870 -0.087 0.000 1.165 81 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 81 L CB 0.000 42.008 42.059 -0.084 0.000 0.961 82 S N 1.929 117.574 115.700 -0.091 0.000 2.488 82 S HA 0.189 4.659 4.470 -0.001 0.000 0.278 82 S C 0.559 175.103 174.600 -0.092 0.000 1.259 82 S CA 0.077 58.234 58.200 -0.071 0.000 1.061 82 S CB 0.783 63.959 63.200 -0.040 0.000 0.910 82 S HN 0.742 nan 8.310 nan 0.000 0.491 83 E N 3.097 123.280 120.200 -0.028 0.000 2.419 83 E HA 0.184 4.534 4.350 -0.001 0.000 0.190 83 E C -0.101 176.603 176.600 0.172 0.000 1.040 83 E CA -0.177 56.236 56.400 0.022 0.000 0.900 83 E CB -0.324 29.377 29.700 0.003 0.000 1.054 83 E HN 0.699 nan 8.360 nan 0.000 0.462 84 c N -0.584 118.134 118.600 0.196 0.000 3.171 84 c HA 0.763 5.333 4.570 -0.001 0.000 0.308 84 c C -0.675 173.531 174.090 0.192 0.000 1.334 84 c CA -1.417 55.012 56.329 0.167 0.000 1.473 84 c CB 1.132 43.678 42.510 0.060 0.000 1.866 84 c HN 0.327 nan 8.230 nan 0.000 0.465 85 K N 0.806 121.252 120.400 0.076 0.000 2.123 85 K HA 0.758 5.078 4.320 -0.001 0.000 0.259 85 K C -0.386 176.237 176.600 0.038 0.000 0.960 85 K CA 0.164 56.486 56.287 0.059 0.000 0.872 85 K CB 1.657 34.115 32.500 -0.070 0.000 1.079 85 K HN 1.029 nan 8.250 nan 0.000 0.440 86 T N -0.748 113.835 114.554 0.049 0.000 2.887 86 T HA 0.595 4.945 4.350 -0.001 0.000 0.288 86 T C 0.647 175.361 174.700 0.024 0.000 1.021 86 T CA 0.043 62.157 62.100 0.023 0.000 1.000 86 T CB 1.296 70.177 68.868 0.020 0.000 1.034 86 T HN 1.071 nan 8.240 nan 0.000 0.467 87 G N 3.575 112.382 108.800 0.012 0.000 2.581 87 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.289 87 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.289 87 G C 0.836 175.750 174.900 0.023 0.000 1.303 87 G CA 0.372 45.481 45.100 0.015 0.000 0.931 87 G HN 1.461 nan 8.290 nan 0.000 0.555 88 N N 1.510 120.231 118.700 0.034 0.000 2.588 88 N HA 0.100 4.840 4.740 -0.001 0.000 0.190 88 N C 1.845 177.402 175.510 0.078 0.000 1.094 88 N CA 2.142 55.224 53.050 0.054 0.000 0.921 88 N CB -0.565 37.962 38.487 0.066 0.000 0.959 88 N HN 2.470 nan 8.380 nan 0.000 0.448 89 G N 0.561 109.403 108.800 0.071 0.000 2.176 89 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.253 89 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.253 89 G C 0.898 175.871 174.900 0.121 0.000 0.979 89 G CA 0.485 45.644 45.100 0.099 0.000 0.641 89 G HN 0.417 nan 8.290 nan 0.000 0.530 90 K N 0.250 120.704 120.400 0.089 0.000 2.037 90 K HA -0.302 4.017 4.320 -0.001 0.000 0.229 90 K C 1.653 178.285 176.600 0.053 0.000 1.040 90 K CA 2.117 58.439 56.287 0.059 0.000 0.981 90 K CB -0.528 31.995 32.500 0.038 0.000 0.749 90 K HN 0.556 nan 8.250 nan 0.000 0.451 91 N N 0.114 118.848 118.700 0.057 0.000 2.461 91 N HA -0.073 4.667 4.740 -0.001 0.000 0.188 91 N C 0.376 175.927 175.510 0.067 0.000 1.134 91 N CA 0.070 53.142 53.050 0.037 0.000 0.878 91 N CB -0.420 38.078 38.487 0.019 0.000 0.972 91 N HN 0.232 nan 8.380 nan 0.000 0.456 92 Y N 2.388 122.681 120.300 -0.012 0.000 2.805 92 Y HA -0.098 4.452 4.550 -0.001 0.000 0.337 92 Y C 0.901 176.784 175.900 -0.027 0.000 1.252 92 Y CA 0.609 58.702 58.100 -0.012 0.000 1.515 92 Y CB 0.470 38.935 38.460 0.007 0.000 1.305 92 Y HN -0.070 nan 8.280 nan 0.000 0.600 93 R N 3.921 123.868 120.500 -0.923 0.000 2.486 93 R HA 0.161 4.501 4.340 -0.001 0.000 0.388 93 R C 0.574 176.322 176.300 -0.920 0.000 0.810 93 R CA 0.320 55.960 56.100 -0.768 0.000 1.057 93 R CB 0.020 30.116 30.300 -0.340 0.000 1.670 93 R HN 0.910 nan 8.270 nan 0.000 0.551 94 G N 0.811 108.637 108.800 -1.623 0.000 2.443 94 G HA2 0.003 3.962 3.960 -0.001 0.000 0.286 94 G HA3 0.003 3.962 3.960 -0.001 0.000 0.286 94 G C 0.475 175.030 174.900 -0.575 0.000 1.393 94 G CA 0.897 45.544 45.100 -0.756 0.000 1.080 94 G HN 0.158 nan 8.290 nan 0.000 0.566 95 T N -2.857 111.476 114.554 -0.368 0.000 3.533 95 T HA 0.397 4.746 4.350 -0.001 0.000 0.275 95 T C 0.362 175.016 174.700 -0.078 0.000 1.000 95 T CA -0.508 61.110 62.100 -0.805 0.000 1.015 95 T CB 0.035 68.245 68.868 -1.097 0.000 1.153 95 T HN 0.189 nan 8.240 nan 0.000 0.504 96 M N 3.216 122.948 119.600 0.219 0.000 2.251 96 M HA 0.221 4.700 4.480 -0.001 0.000 0.346 96 M C 1.134 177.671 176.300 0.394 0.000 1.499 96 M CA 0.071 55.537 55.300 0.278 0.000 1.128 96 M CB 0.750 33.482 32.600 0.219 0.000 1.809 96 M HN 0.580 nan 8.290 nan 0.000 0.464 97 S N 1.768 117.670 115.700 0.338 0.000 2.573 97 S HA 0.353 4.823 4.470 -0.001 0.000 0.244 97 S C 0.222 174.875 174.600 0.089 0.000 0.984 97 S CA -0.175 58.147 58.200 0.203 0.000 1.001 97 S CB -0.324 62.926 63.200 0.083 0.000 0.788 97 S HN 0.683 nan 8.310 nan 0.000 0.456 98 K N 0.674 121.131 120.400 0.095 0.000 2.543 98 K HA 0.610 4.930 4.320 -0.001 0.000 0.255 98 K C 0.019 176.653 176.600 0.058 0.000 0.934 98 K CA -0.376 55.944 56.287 0.055 0.000 0.810 98 K CB 0.084 32.608 32.500 0.041 0.000 1.315 98 K HN 0.467 nan 8.250 nan 0.000 0.433 99 T N -0.498 114.083 114.554 0.045 0.000 2.709 99 T HA -0.040 4.309 4.350 -0.001 0.000 0.345 99 T C 1.272 176.002 174.700 0.050 0.000 1.086 99 T CA 0.630 62.762 62.100 0.052 0.000 1.084 99 T CB 0.203 69.084 68.868 0.021 0.000 1.000 99 T HN 0.928 nan 8.240 nan 0.000 0.549 100 K N 0.231 120.668 120.400 0.063 0.000 2.589 100 K HA -0.136 4.184 4.320 -0.001 0.000 0.195 100 K C 1.054 177.670 176.600 0.026 0.000 1.042 100 K CA 1.822 58.138 56.287 0.048 0.000 0.940 100 K CB -0.411 32.125 32.500 0.060 0.000 0.776 100 K HN 0.673 nan 8.250 nan 0.000 0.487 101 N N -1.266 117.445 118.700 0.019 0.000 2.184 101 N HA 0.151 4.891 4.740 -0.001 0.000 0.234 101 N C 0.271 175.785 175.510 0.007 0.000 1.282 101 N CA 0.159 53.214 53.050 0.008 0.000 0.877 101 N CB 1.629 40.115 38.487 -0.001 0.000 1.184 101 N HN 0.379 nan 8.380 nan 0.000 0.510 102 G N 1.030 109.837 108.800 0.012 0.000 2.850 102 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.207 102 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.207 102 G C -0.081 174.826 174.900 0.012 0.000 1.302 102 G CA -0.292 44.815 45.100 0.011 0.000 0.832 102 G HN 0.112 nan 8.290 nan 0.000 0.543 103 I N 4.016 124.591 120.570 0.009 0.000 2.919 103 I HA 0.205 4.375 4.170 -0.001 0.000 0.299 103 I C 1.317 177.440 176.117 0.010 0.000 1.221 103 I CA 0.593 61.898 61.300 0.008 0.000 1.424 103 I CB -0.353 37.653 38.000 0.009 0.000 1.358 103 I HN 0.292 nan 8.210 nan 0.000 0.551 104 T N 5.444 120.001 114.554 0.005 0.000 2.940 104 T HA 0.123 4.473 4.350 -0.001 0.000 0.309 104 T C 0.357 175.049 174.700 -0.014 0.000 1.056 104 T CA -0.562 61.536 62.100 -0.003 0.000 1.137 104 T CB 0.114 68.975 68.868 -0.011 0.000 0.976 104 T HN 0.644 nan 8.240 nan 0.000 0.547 105 c N 2.565 121.144 118.600 -0.036 0.000 2.443 105 c HA 0.379 4.948 4.570 -0.001 0.000 0.369 105 c C 0.972 175.003 174.090 -0.098 0.000 1.241 105 c CA -0.847 55.439 56.329 -0.072 0.000 2.413 105 c CB 0.199 42.631 42.510 -0.130 0.000 2.451 105 c HN 0.897 nan 8.230 nan 0.000 0.595 106 Q N 1.696 121.439 119.800 -0.093 0.000 2.304 106 Q HA 0.160 4.500 4.340 -0.001 0.000 0.260 106 Q C -0.181 175.686 176.000 -0.222 0.000 0.965 106 Q CA 0.148 55.888 55.803 -0.105 0.000 0.898 106 Q CB 0.513 29.240 28.738 -0.017 0.000 1.196 106 Q HN 0.563 nan 8.270 nan 0.000 0.402 107 K N 3.023 123.336 120.400 -0.146 0.000 2.518 107 K HA -0.146 4.174 4.320 -0.001 0.000 0.276 107 K C 0.023 176.597 176.600 -0.043 0.000 0.974 107 K CA 0.432 56.661 56.287 -0.097 0.000 0.986 107 K CB 0.391 32.878 32.500 -0.022 0.000 0.901 107 K HN 0.746 nan 8.250 nan 0.000 0.497 108 W N 0.481 121.808 121.300 0.045 0.000 2.905 108 W HA -0.037 4.623 4.660 -0.001 0.000 0.251 108 W C 0.899 177.459 176.519 0.068 0.000 1.305 108 W CA 0.170 57.569 57.345 0.089 0.000 1.465 108 W CB 0.413 29.913 29.460 0.067 0.000 1.122 108 W HN 0.393 nan 8.180 nan 0.000 0.659 109 S N -0.556 115.292 115.700 0.246 0.000 2.506 109 S HA 0.326 4.796 4.470 -0.001 0.000 0.245 109 S C 0.075 174.724 174.600 0.082 0.000 1.088 109 S CA -0.464 57.831 58.200 0.158 0.000 1.099 109 S CB 0.096 63.374 63.200 0.131 0.000 0.805 109 S HN -0.118 nan 8.310 nan 0.000 0.461 110 S N 0.899 116.631 115.700 0.054 0.000 2.709 110 S HA 0.615 5.085 4.470 -0.001 0.000 0.302 110 S C 0.835 175.418 174.600 -0.029 0.000 1.127 110 S CA -0.796 57.404 58.200 0.001 0.000 0.905 110 S CB 1.772 64.958 63.200 -0.025 0.000 1.151 110 S HN 0.442 nan 8.310 nan 0.000 0.510 111 T N -2.189 112.336 114.554 -0.048 0.000 2.969 111 T HA 0.258 4.607 4.350 -0.001 0.000 0.258 111 T C 0.485 175.129 174.700 -0.093 0.000 0.962 111 T CA -0.003 62.060 62.100 -0.060 0.000 0.903 111 T CB 0.216 69.063 68.868 -0.035 0.000 1.177 111 T HN 0.530 nan 8.240 nan 0.000 0.511 112 S N 2.438 118.071 115.700 -0.112 0.000 2.500 112 S HA 0.527 4.997 4.470 -0.001 0.000 0.301 112 S C -2.102 172.371 174.600 -0.212 0.000 1.092 112 S CA -1.579 56.525 58.200 -0.161 0.000 1.030 112 S CB 2.274 65.406 63.200 -0.113 0.000 1.031 112 S HN -0.060 nan 8.310 nan 0.000 0.483 113 P HA 0.074 nan 4.420 nan 0.000 0.220 113 P C -0.250 176.706 177.300 -0.574 0.000 1.152 113 P CA 1.019 63.799 63.100 -0.534 0.000 0.812 113 P CB -0.064 31.142 31.700 -0.824 0.000 0.792 114 H N -1.542 117.460 119.070 -0.114 0.000 2.754 114 H HA 0.591 5.146 4.556 -0.001 0.000 0.352 114 H C 0.233 175.448 175.328 -0.189 0.000 1.213 114 H CA -0.983 54.975 56.048 -0.150 0.000 1.244 114 H CB 1.265 30.908 29.762 -0.198 0.000 1.843 114 H HN -0.239 nan 8.280 nan 0.000 0.587 115 R N 1.610 122.083 120.500 -0.045 0.000 2.360 115 R HA 0.357 4.696 4.340 -0.001 0.000 0.318 115 R C -2.876 173.314 176.300 -0.183 0.000 0.950 115 R CA -1.815 54.226 56.100 -0.099 0.000 0.837 115 R CB 0.792 31.064 30.300 -0.048 0.000 1.165 115 R HN 0.503 nan 8.270 nan 0.000 0.458 116 P HA 0.335 nan 4.420 nan 0.000 0.281 116 P C -0.414 176.855 177.300 -0.051 0.000 1.264 116 P CA -0.640 62.259 63.100 -0.335 0.000 0.824 116 P CB 1.089 32.626 31.700 -0.273 0.000 1.092 117 R N -0.121 120.365 120.500 -0.023 0.000 2.312 117 R HA 0.228 4.568 4.340 -0.001 0.000 0.205 117 R C -0.392 176.027 176.300 0.199 0.000 0.904 117 R CA 0.410 56.489 56.100 -0.033 0.000 1.052 117 R CB 0.069 30.283 30.300 -0.143 0.000 1.014 117 R HN 0.286 nan 8.270 nan 0.000 0.503 118 F N 1.016 121.078 119.950 0.186 0.000 2.564 118 F HA 0.354 4.880 4.527 -0.001 0.000 0.368 118 F C -0.331 175.550 175.800 0.135 0.000 1.127 118 F CA -1.877 56.129 58.000 0.011 0.000 1.170 118 F CB 0.834 39.762 39.000 -0.121 0.000 1.397 118 F HN -0.127 nan 8.300 nan 0.000 0.493 119 S N 1.415 117.298 115.700 0.304 0.000 2.562 119 S HA 0.392 4.862 4.470 -0.001 0.000 0.275 119 S C -2.021 172.686 174.600 0.179 0.000 1.281 119 S CA -1.312 57.032 58.200 0.239 0.000 1.045 119 S CB 1.699 65.005 63.200 0.178 0.000 0.962 119 S HN 0.178 nan 8.310 nan 0.000 0.503 120 P HA -0.150 nan 4.420 nan 0.000 0.220 120 P C 1.383 178.727 177.300 0.073 0.000 1.144 120 P CA 1.625 64.765 63.100 0.068 0.000 0.800 120 P CB -0.162 31.576 31.700 0.064 0.000 0.772 121 A N 0.242 123.119 122.820 0.095 0.000 1.873 121 A HA -0.262 4.057 4.320 -0.001 0.000 0.211 121 A C 2.408 180.051 177.584 0.097 0.000 1.218 121 A CA 3.347 55.433 52.037 0.082 0.000 0.659 121 A CB -2.027 17.024 19.000 0.085 0.000 0.853 121 A HN 0.331 nan 8.150 nan 0.000 0.466 122 T N -2.341 112.317 114.554 0.173 0.000 2.653 122 T HA -0.241 4.109 4.350 -0.001 0.000 0.268 122 T C 0.899 175.714 174.700 0.191 0.000 1.035 122 T CA 2.043 64.296 62.100 0.255 0.000 1.154 122 T CB -0.626 68.524 68.868 0.471 0.000 0.862 122 T HN 0.557 nan 8.240 nan 0.000 0.441 123 H N 1.534 120.582 119.070 -0.035 0.000 2.474 123 H HA 0.393 4.949 4.556 -0.001 0.000 0.250 123 H C -1.823 173.436 175.328 -0.115 0.000 1.307 123 H CA -2.788 53.190 56.048 -0.117 0.000 1.058 123 H CB 0.336 29.954 29.762 -0.240 0.000 1.693 123 H HN 0.303 nan 8.280 nan 0.000 0.552 124 P HA -0.269 nan 4.420 nan 0.000 0.214 124 P C 1.491 178.759 177.300 -0.054 0.000 1.164 124 P CA 2.178 65.259 63.100 -0.031 0.000 0.942 124 P CB 0.125 31.800 31.700 -0.042 0.000 0.791 125 S N -1.434 114.227 115.700 -0.065 0.000 2.650 125 S HA 0.002 4.472 4.470 -0.001 0.000 0.219 125 S C 0.934 175.484 174.600 -0.083 0.000 0.960 125 S CA 0.018 58.178 58.200 -0.066 0.000 0.925 125 S CB -0.893 62.271 63.200 -0.060 0.000 0.775 125 S HN 0.209 nan 8.310 nan 0.000 0.525 126 E N 1.887 122.026 120.200 -0.101 0.000 2.773 126 E HA 0.173 4.523 4.350 -0.001 0.000 0.302 126 E C 1.026 177.507 176.600 -0.199 0.000 1.574 126 E CA 0.018 56.335 56.400 -0.138 0.000 1.775 126 E CB -0.765 28.842 29.700 -0.154 0.000 1.413 126 E HN 0.675 nan 8.360 nan 0.000 0.471 127 G N 1.651 110.359 108.800 -0.154 0.000 2.429 127 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.314 127 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.314 127 G C 0.594 175.336 174.900 -0.265 0.000 0.957 127 G CA 0.189 45.192 45.100 -0.162 0.000 0.806 127 G HN 0.470 nan 8.290 nan 0.000 0.511 128 L N 0.368 121.374 121.223 -0.363 0.000 2.450 128 L HA 0.202 4.541 4.340 -0.001 0.000 0.256 128 L C 0.766 177.499 176.870 -0.230 0.000 1.374 128 L CA 0.563 55.041 54.840 -0.603 0.000 1.210 128 L CB -0.297 41.472 42.059 -0.483 0.000 1.394 128 L HN 0.332 nan 8.230 nan 0.000 0.438 129 E N 1.596 121.762 120.200 -0.056 0.000 2.312 129 E HA 0.367 4.717 4.350 -0.001 0.000 0.267 129 E C -0.169 176.613 176.600 0.302 0.000 0.894 129 E CA -0.803 55.684 56.400 0.144 0.000 0.773 129 E CB 2.286 32.047 29.700 0.101 0.000 1.241 129 E HN 0.252 nan 8.360 nan 0.000 0.432 130 E N 0.834 121.143 120.200 0.182 0.000 3.454 130 E HA -0.250 4.100 4.350 -0.001 0.000 0.262 130 E C 0.281 176.895 176.600 0.023 0.000 1.466 130 E CA 1.355 57.758 56.400 0.006 0.000 2.118 130 E CB -0.799 28.756 29.700 -0.242 0.000 2.041 130 E HN 0.838 nan 8.360 nan 0.000 0.490 131 N N 0.335 118.885 118.700 -0.251 0.000 2.187 131 N HA -0.001 4.738 4.740 -0.001 0.000 0.212 131 N C 0.042 175.483 175.510 -0.115 0.000 1.152 131 N CA 0.051 52.965 53.050 -0.227 0.000 0.872 131 N CB -0.080 38.265 38.487 -0.237 0.000 1.025 131 N HN 0.167 nan 8.380 nan 0.000 0.514 132 Y N 1.027 121.444 120.300 0.195 0.000 2.394 132 Y HA 0.066 4.615 4.550 -0.000 0.000 0.351 132 Y C 1.387 177.482 175.900 0.324 0.000 1.272 132 Y CA -0.961 57.271 58.100 0.220 0.000 1.508 132 Y CB 0.231 38.807 38.460 0.192 0.000 1.369 132 Y HN -0.000 nan 8.280 nan 0.000 0.639 133 c N 3.448 122.351 118.600 0.504 0.000 2.605 133 c HA 0.592 5.161 4.570 -0.001 0.000 0.404 133 c C 0.219 174.560 174.090 0.419 0.000 1.284 133 c CA -0.464 56.093 56.329 0.379 0.000 2.199 133 c CB -0.244 42.405 42.510 0.232 0.000 2.647 133 c HN 0.580 nan 8.230 nan 0.000 0.604 134 R N 1.979 122.623 120.500 0.241 0.000 2.692 134 R HA 0.351 4.691 4.340 -0.001 0.000 0.269 134 R C -1.379 174.807 176.300 -0.190 0.000 1.030 134 R CA -0.707 55.422 56.100 0.048 0.000 0.882 134 R CB 1.123 31.300 30.300 -0.204 0.000 1.250 134 R HN 0.688 nan 8.270 nan 0.000 0.465 135 N N 1.820 120.489 118.700 -0.052 0.000 2.696 135 N HA 0.375 5.115 4.740 -0.001 0.000 0.246 135 N C -2.133 173.426 175.510 0.082 0.000 1.057 135 N CA -1.878 51.224 53.050 0.086 0.000 0.867 135 N CB 1.320 39.958 38.487 0.252 0.000 1.141 135 N HN 0.114 nan 8.380 nan 0.000 0.517 136 P HA 0.032 nan 4.420 nan 0.000 0.216 136 P C 0.432 177.795 177.300 0.104 0.000 1.156 136 P CA 0.854 63.972 63.100 0.031 0.000 0.855 136 P CB 0.288 32.123 31.700 0.225 0.000 0.786 137 D N -1.993 118.694 120.400 0.478 0.000 2.349 137 D HA -0.036 4.604 4.640 -0.001 0.000 0.224 137 D C 0.208 176.651 176.300 0.238 0.000 1.029 137 D CA 0.111 54.357 54.000 0.410 0.000 0.879 137 D CB -1.151 40.041 40.800 0.654 0.000 0.906 137 D HN 0.055 nan 8.370 nan 0.000 0.528 138 N N 0.800 119.637 118.700 0.228 0.000 2.862 138 N HA -0.175 4.565 4.740 -0.001 0.000 0.246 138 N C -1.053 174.555 175.510 0.162 0.000 1.111 138 N CA 0.631 53.772 53.050 0.150 0.000 0.688 138 N CB -1.629 36.916 38.487 0.097 0.000 1.018 138 N HN 0.354 nan 8.380 nan 0.000 0.556 139 D N -0.291 120.251 120.400 0.236 0.000 2.399 139 D HA 0.129 4.768 4.640 -0.001 0.000 0.241 139 D C -1.300 175.090 176.300 0.150 0.000 1.133 139 D CA -1.214 52.910 54.000 0.206 0.000 0.890 139 D CB 1.077 42.061 40.800 0.307 0.000 1.201 139 D HN 0.186 nan 8.370 nan 0.000 0.432 140 P HA -0.018 nan 4.420 nan 0.000 0.220 140 P C 0.735 178.034 177.300 -0.003 0.000 1.152 140 P CA 1.058 64.180 63.100 0.036 0.000 0.812 140 P CB 0.278 31.984 31.700 0.009 0.000 0.792 141 Q N -0.806 118.968 119.800 -0.044 0.000 2.360 141 Q HA 0.282 4.622 4.340 -0.001 0.000 0.202 141 Q C 0.838 176.785 176.000 -0.088 0.000 0.915 141 Q CA 0.272 55.933 55.803 -0.237 0.000 0.943 141 Q CB 0.066 28.363 28.738 -0.737 0.000 1.064 141 Q HN 0.157 nan 8.270 nan 0.000 0.511 142 G N 1.764 110.648 108.800 0.141 0.000 2.725 142 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.220 142 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.220 142 G C -2.656 172.513 174.900 0.448 0.000 1.357 142 G CA -1.206 44.027 45.100 0.220 0.000 0.866 142 G HN 0.031 nan 8.290 nan 0.000 0.548 143 P HA 0.248 nan 4.420 nan 0.000 0.267 143 P C 0.122 177.696 177.300 0.456 0.000 1.175 143 P CA 1.567 64.813 63.100 0.242 0.000 0.763 143 P CB 0.095 31.761 31.700 -0.057 0.000 0.795 144 W N 0.817 122.237 121.300 0.200 0.000 3.338 144 W HA 0.438 5.098 4.660 -0.001 0.000 0.299 144 W C -1.777 174.776 176.519 0.057 0.000 1.226 144 W CA -1.009 56.406 57.345 0.118 0.000 1.183 144 W CB -0.204 29.272 29.460 0.027 0.000 1.360 144 W HN 0.665 nan 8.180 nan 0.000 0.569 145 c N 0.057 118.747 118.600 0.150 0.000 3.161 145 c HA 0.849 5.418 4.570 -0.001 0.000 0.330 145 c C -0.889 173.143 174.090 -0.098 0.000 1.396 145 c CA -0.798 55.329 56.329 -0.337 0.000 1.536 145 c CB 1.413 43.746 42.510 -0.294 0.000 1.978 145 c HN 0.615 nan 8.230 nan 0.000 0.454 146 Y N 0.619 120.828 120.300 -0.152 0.000 2.352 146 Y HA 0.599 5.148 4.550 -0.001 0.000 0.326 146 Y C 1.200 177.078 175.900 -0.037 0.000 1.166 146 Y CA 0.091 58.185 58.100 -0.009 0.000 1.182 146 Y CB 1.426 39.846 38.460 -0.067 0.000 1.216 146 Y HN 0.939 nan 8.280 nan 0.000 0.474 147 T N -2.542 112.142 114.554 0.218 0.000 2.902 147 T HA 0.226 4.575 4.350 -0.001 0.000 0.283 147 T C 0.930 175.771 174.700 0.235 0.000 1.009 147 T CA -0.303 61.886 62.100 0.148 0.000 1.051 147 T CB 1.144 70.068 68.868 0.094 0.000 0.999 147 T HN 0.754 nan 8.240 nan 0.000 0.474 148 T N -0.772 113.837 114.554 0.091 0.000 3.227 148 T HA 0.065 4.415 4.350 -0.001 0.000 0.257 148 T C 0.331 175.041 174.700 0.017 0.000 1.162 148 T CA 0.079 62.193 62.100 0.024 0.000 1.051 148 T CB -0.511 68.348 68.868 -0.014 0.000 0.953 148 T HN 0.689 nan 8.240 nan 0.000 0.535 149 D N 2.000 122.452 120.400 0.085 0.000 2.347 149 D HA 0.298 4.938 4.640 -0.001 0.000 0.235 149 D C -1.728 174.656 176.300 0.141 0.000 1.149 149 D CA -2.851 51.189 54.000 0.066 0.000 0.850 149 D CB 1.726 42.557 40.800 0.051 0.000 1.061 149 D HN -0.052 nan 8.370 nan 0.000 0.487 150 P HA -0.169 nan 4.420 nan 0.000 0.219 150 P C 0.727 178.121 177.300 0.156 0.000 1.144 150 P CA 1.007 64.123 63.100 0.028 0.000 0.806 150 P CB 0.385 32.057 31.700 -0.047 0.000 0.771 151 E N -0.969 119.291 120.200 0.100 0.000 2.250 151 E HA 0.023 4.372 4.350 -0.001 0.000 0.192 151 E C 0.790 177.411 176.600 0.035 0.000 0.986 151 E CA 0.668 57.100 56.400 0.053 0.000 0.849 151 E CB -0.006 29.707 29.700 0.021 0.000 0.797 151 E HN 0.264 nan 8.360 nan 0.000 0.482 152 K N 0.806 121.229 120.400 0.039 0.000 2.376 152 K HA 0.251 4.570 4.320 -0.001 0.000 0.257 152 K C 0.684 177.250 176.600 -0.056 0.000 0.939 152 K CA -0.466 55.799 56.287 -0.036 0.000 0.809 152 K CB 2.078 34.539 32.500 -0.065 0.000 1.121 152 K HN -0.184 nan 8.250 nan 0.000 0.425 153 R N 3.067 123.465 120.500 -0.170 0.000 2.124 153 R HA -0.085 4.255 4.340 -0.001 0.000 0.215 153 R C 0.053 176.185 176.300 -0.280 0.000 1.145 153 R CA 1.352 57.175 56.100 -0.461 0.000 0.898 153 R CB -0.286 29.876 30.300 -0.230 0.000 0.790 153 R HN 0.619 nan 8.270 nan 0.000 0.458 154 Y N -0.234 119.952 120.300 -0.191 0.000 2.567 154 Y HA 0.568 5.118 4.550 -0.001 0.000 0.333 154 Y C -0.981 174.783 175.900 -0.227 0.000 1.106 154 Y CA -1.243 56.779 58.100 -0.130 0.000 1.157 154 Y CB 1.567 39.881 38.460 -0.243 0.000 1.277 154 Y HN 0.248 nan 8.280 nan 0.000 0.490 155 D N 0.108 120.171 120.400 -0.562 0.000 2.643 155 D HA 0.254 4.894 4.640 -0.001 0.000 0.283 155 D C -1.625 174.506 176.300 -0.282 0.000 1.242 155 D CA -0.495 53.075 54.000 -0.717 0.000 0.863 155 D CB 1.686 42.294 40.800 -0.321 0.000 1.382 155 D HN 0.573 nan 8.370 nan 0.000 0.444 156 Y N -0.364 119.936 120.300 0.001 0.000 2.334 156 Y HA 0.400 4.950 4.550 -0.001 0.000 0.325 156 Y C 0.773 176.733 175.900 0.102 0.000 1.308 156 Y CA -0.224 57.973 58.100 0.161 0.000 1.389 156 Y CB 0.830 39.347 38.460 0.094 0.000 1.328 156 Y HN 0.326 nan 8.280 nan 0.000 0.532 157 c N -0.855 117.921 118.600 0.294 0.000 2.779 157 c HA 0.525 5.095 4.570 -0.001 0.000 0.314 157 c C -0.676 173.459 174.090 0.075 0.000 1.231 157 c CA -1.281 55.133 56.329 0.142 0.000 1.652 157 c CB 1.382 43.957 42.510 0.108 0.000 2.198 157 c HN 0.627 nan 8.230 nan 0.000 0.483 158 D N 0.334 120.757 120.400 0.040 0.000 2.339 158 D HA 0.657 5.297 4.640 -0.001 0.000 0.245 158 D C -0.393 175.889 176.300 -0.030 0.000 1.115 158 D CA 0.183 54.187 54.000 0.006 0.000 0.917 158 D CB 0.631 41.437 40.800 0.010 0.000 1.192 158 D HN 0.630 nan 8.370 nan 0.000 0.428 159 I N 1.595 122.135 120.570 -0.050 0.000 2.548 159 I HA 0.024 4.193 4.170 -0.001 0.000 0.258 159 I C 0.030 176.112 176.117 -0.057 0.000 1.335 159 I CA -0.475 60.769 61.300 -0.094 0.000 1.208 159 I CB 0.680 38.512 38.000 -0.279 0.000 1.540 159 I HN 0.243 nan 8.210 nan 0.000 0.450 160 L N 4.524 125.740 121.223 -0.010 0.000 2.720 160 L HA 0.053 4.393 4.340 -0.001 0.000 0.289 160 L C 0.795 177.658 176.870 -0.013 0.000 1.232 160 L CA 0.953 55.796 54.840 0.005 0.000 0.915 160 L CB -0.269 41.810 42.059 0.034 0.000 1.184 160 L HN 0.831 nan 8.230 nan 0.000 0.491 161 E N 2.510 122.696 120.200 -0.024 0.000 2.447 161 E HA 0.224 4.574 4.350 -0.001 0.000 0.259 161 E C 0.736 177.313 176.600 -0.037 0.000 1.196 161 E CA 0.419 56.801 56.400 -0.030 0.000 0.995 161 E CB 0.647 30.325 29.700 -0.037 0.000 0.974 161 E HN 0.896 nan 8.360 nan 0.000 0.465 162 c N 1.449 120.025 118.600 -0.039 0.000 1.319 162 c HA 0.290 4.859 4.570 -0.001 0.000 0.170 162 c C 0.902 174.927 174.090 -0.109 0.000 3.029 162 c CA 0.042 56.336 56.329 -0.059 0.000 1.842 162 c CB -0.693 41.794 42.510 -0.039 0.000 2.315 162 c HN 1.056 nan 8.230 nan 0.000 0.249 163 E N -0.183 119.936 120.200 -0.136 0.000 4.274 163 E HA -0.284 4.065 4.350 -0.001 0.000 0.213 163 E C 0.103 176.551 176.600 -0.253 0.000 1.527 163 E CA 1.646 57.934 56.400 -0.186 0.000 2.529 163 E CB -0.238 29.386 29.700 -0.127 0.000 2.132 163 E HN 0.785 nan 8.360 nan 0.000 0.431 164 E N -1.363 118.669 120.200 -0.279 0.000 2.195 164 E HA 0.075 4.425 4.350 -0.001 0.000 0.153 164 E C 0.256 176.653 176.600 -0.339 0.000 0.856 164 E CA 1.191 57.353 56.400 -0.397 0.000 1.326 164 E CB -0.170 29.058 29.700 -0.786 0.000 1.891 164 E HN 0.542 nan 8.360 nan 0.000 0.660 165 E N -0.956 119.126 120.200 -0.196 0.000 4.052 165 E HA -0.270 4.079 4.350 -0.001 0.000 0.197 165 E C -0.853 175.694 176.600 -0.087 0.000 1.231 165 E CA 2.469 58.791 56.400 -0.131 0.000 2.254 165 E CB -1.113 28.484 29.700 -0.172 0.000 1.844 165 E HN 0.636 nan 8.360 nan 0.000 0.340 166 c N -1.424 117.094 118.600 -0.138 0.000 3.283 166 c HA 0.723 5.293 4.570 -0.001 0.000 0.359 166 c C -0.070 173.960 174.090 -0.100 0.000 1.160 166 c CA -0.671 55.618 56.329 -0.066 0.000 1.232 166 c CB 0.151 42.599 42.510 -0.104 0.000 1.571 166 c HN 0.658 nan 8.230 nan 0.000 0.522 167 M N 0.791 120.413 119.600 0.037 0.000 2.249 167 M HA 0.500 4.980 4.480 -0.001 0.000 0.351 167 M C -0.624 175.686 176.300 0.018 0.000 1.180 167 M CA 0.424 55.771 55.300 0.078 0.000 1.127 167 M CB 0.331 33.050 32.600 0.200 0.000 1.546 167 M HN 0.866 nan 8.290 nan 0.000 0.461 168 H N 2.352 121.443 119.070 0.036 0.000 2.846 168 H HA 0.318 4.873 4.556 -0.001 0.000 0.278 168 H C 0.282 175.633 175.328 0.039 0.000 1.117 168 H CA 0.251 56.314 56.048 0.025 0.000 1.406 168 H CB 0.790 30.557 29.762 0.008 0.000 1.445 168 H HN 1.032 nan 8.280 nan 0.000 0.469 169 c N 2.148 120.856 118.600 0.181 0.000 5.885 169 c HA -0.295 4.274 4.570 -0.001 0.000 0.328 169 c C 1.785 175.933 174.090 0.096 0.000 2.433 169 c CA 1.034 57.433 56.329 0.117 0.000 2.197 169 c CB -1.606 40.960 42.510 0.093 0.000 3.236 169 c HN 0.815 nan 8.230 nan 0.000 0.260 170 S N 0.532 116.289 115.700 0.095 0.000 2.847 170 S HA 0.486 4.956 4.470 -0.001 0.000 0.254 170 S C 0.715 175.380 174.600 0.108 0.000 1.039 170 S CA 1.616 59.872 58.200 0.094 0.000 1.113 170 S CB 0.556 63.804 63.200 0.079 0.000 1.092 170 S HN 2.814 nan 8.310 nan 0.000 0.620 171 G N 1.725 110.597 108.800 0.120 0.000 2.367 171 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.295 171 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.295 171 G C 0.251 175.218 174.900 0.111 0.000 1.019 171 G CA 0.330 45.514 45.100 0.141 0.000 1.224 171 G HN 0.437 nan 8.290 nan 0.000 0.510 172 E N -0.280 119.969 120.200 0.080 0.000 2.463 172 E HA -0.063 4.287 4.350 -0.001 0.000 0.201 172 E C 2.130 178.757 176.600 0.045 0.000 1.045 172 E CA 1.656 58.087 56.400 0.053 0.000 0.872 172 E CB -0.020 29.704 29.700 0.041 0.000 0.797 172 E HN 0.923 nan 8.360 nan 0.000 0.538 173 N N -1.631 117.112 118.700 0.072 0.000 2.499 173 N HA -0.086 4.653 4.740 -0.001 0.000 0.182 173 N C 0.110 175.671 175.510 0.084 0.000 1.034 173 N CA -0.275 52.810 53.050 0.059 0.000 0.882 173 N CB -0.686 37.838 38.487 0.062 0.000 1.125 173 N HN 0.111 nan 8.380 nan 0.000 0.436 174 Y N 2.388 122.677 120.300 -0.019 0.000 2.792 174 Y HA -0.282 4.268 4.550 -0.001 0.000 0.395 174 Y C -0.350 175.506 175.900 -0.072 0.000 1.183 174 Y CA 0.528 58.604 58.100 -0.039 0.000 1.600 174 Y CB 0.169 38.609 38.460 -0.033 0.000 1.074 174 Y HN 0.440 nan 8.280 nan 0.000 0.521 175 D N 2.979 123.280 120.400 -0.165 0.000 2.479 175 D HA 0.237 4.877 4.640 -0.001 0.000 0.218 175 D C 0.836 177.029 176.300 -0.179 0.000 1.177 175 D CA 0.159 54.125 54.000 -0.056 0.000 0.830 175 D CB 0.188 40.926 40.800 -0.103 0.000 1.014 175 D HN 0.589 nan 8.370 nan 0.000 0.503 176 G N 0.356 108.847 108.800 -0.516 0.000 2.611 176 G HA2 0.226 4.186 3.960 -0.001 0.000 0.273 176 G HA3 0.226 4.186 3.960 -0.001 0.000 0.273 176 G C 0.161 175.144 174.900 0.138 0.000 1.305 176 G CA -0.879 44.052 45.100 -0.282 0.000 1.010 176 G HN 0.116 nan 8.290 nan 0.000 0.509 177 K N -0.449 120.000 120.400 0.082 0.000 2.832 177 K HA 0.315 4.634 4.320 -0.001 0.000 0.211 177 K C -0.440 176.464 176.600 0.506 0.000 1.112 177 K CA -0.028 56.334 56.287 0.127 0.000 1.108 177 K CB 0.242 32.825 32.500 0.137 0.000 0.899 177 K HN 0.243 nan 8.250 nan 0.000 0.464 178 I N 0.630 121.451 120.570 0.419 0.000 2.377 178 I HA 0.090 4.260 4.170 -0.001 0.000 0.293 178 I C 0.601 176.811 176.117 0.156 0.000 0.987 178 I CA -0.235 61.204 61.300 0.231 0.000 1.185 178 I CB 2.021 40.109 38.000 0.146 0.000 1.341 178 I HN 0.036 nan 8.210 nan 0.000 0.455 179 S N 3.787 119.540 115.700 0.088 0.000 2.937 179 S HA 0.331 4.801 4.470 -0.001 0.000 0.252 179 S C -0.138 174.455 174.600 -0.011 0.000 1.022 179 S CA -0.715 57.494 58.200 0.016 0.000 1.079 179 S CB -0.172 63.003 63.200 -0.041 0.000 1.035 179 S HN 0.544 nan 8.310 nan 0.000 0.594 180 K N 2.446 122.852 120.400 0.009 0.000 2.507 180 K HA 0.427 4.746 4.320 -0.001 0.000 0.252 180 K C -0.497 176.110 176.600 0.011 0.000 0.943 180 K CA -0.489 55.799 56.287 0.002 0.000 0.808 180 K CB 1.705 34.209 32.500 0.007 0.000 1.142 180 K HN 0.278 nan 8.250 nan 0.000 0.426 181 T N -0.351 114.208 114.554 0.008 0.000 2.898 181 T HA 0.076 4.426 4.350 -0.001 0.000 0.301 181 T C 1.573 176.281 174.700 0.014 0.000 1.049 181 T CA -0.552 61.561 62.100 0.022 0.000 1.095 181 T CB 0.943 69.819 68.868 0.014 0.000 0.976 181 T HN 0.722 nan 8.240 nan 0.000 0.539 182 M N 1.546 121.159 119.600 0.022 0.000 3.446 182 M HA -0.325 4.155 4.480 -0.001 0.000 0.274 182 M C 2.468 178.766 176.300 -0.004 0.000 0.990 182 M CA 2.771 58.078 55.300 0.011 0.000 1.024 182 M CB -1.094 31.512 32.600 0.010 0.000 1.308 182 M HN 0.885 nan 8.290 nan 0.000 0.564 183 S N -0.666 115.023 115.700 -0.018 0.000 2.421 183 S HA -0.176 4.294 4.470 -0.001 0.000 0.239 183 S C 1.056 175.646 174.600 -0.016 0.000 1.054 183 S CA 1.687 59.872 58.200 -0.026 0.000 1.035 183 S CB -0.838 62.337 63.200 -0.042 0.000 0.840 183 S HN 0.960 nan 8.310 nan 0.000 0.475 184 G N -0.085 108.709 108.800 -0.009 0.000 2.203 184 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.231 184 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.231 184 G C -0.306 174.587 174.900 -0.010 0.000 1.058 184 G CA -0.038 45.059 45.100 -0.005 0.000 0.781 184 G HN 0.467 nan 8.290 nan 0.000 0.496 185 L N 0.499 121.714 121.223 -0.013 0.000 2.295 185 L HA 0.457 4.797 4.340 -0.001 0.000 0.285 185 L C 0.827 177.682 176.870 -0.024 0.000 1.035 185 L CA -0.962 53.867 54.840 -0.019 0.000 0.806 185 L CB 1.318 43.365 42.059 -0.020 0.000 1.214 185 L HN 0.102 nan 8.230 nan 0.000 0.426 186 E N 1.504 121.684 120.200 -0.033 0.000 2.465 186 E HA 0.009 4.359 4.350 -0.001 0.000 0.260 186 E C -0.680 175.877 176.600 -0.071 0.000 0.980 186 E CA -0.098 56.274 56.400 -0.047 0.000 0.927 186 E CB 0.870 30.540 29.700 -0.050 0.000 0.934 186 E HN 0.584 nan 8.360 nan 0.000 0.459 187 c N 3.340 121.886 118.600 -0.091 0.000 2.689 187 c HA 0.030 4.600 4.570 -0.001 0.000 0.409 187 c C 0.968 174.937 174.090 -0.202 0.000 1.293 187 c CA -0.226 56.015 56.329 -0.147 0.000 2.136 187 c CB 0.095 42.495 42.510 -0.183 0.000 2.719 187 c HN 0.638 nan 8.230 nan 0.000 0.644 188 Q N 1.662 121.312 119.800 -0.250 0.000 2.267 188 Q HA 0.472 4.811 4.340 -0.001 0.000 0.255 188 Q C -0.014 175.747 176.000 -0.398 0.000 0.923 188 Q CA -0.402 55.237 55.803 -0.273 0.000 0.925 188 Q CB 0.901 29.483 28.738 -0.260 0.000 1.195 188 Q HN 0.895 nan 8.270 nan 0.000 0.417 189 A N 3.836 126.492 122.820 -0.274 0.000 2.567 189 A HA -0.085 4.235 4.320 -0.001 0.000 0.240 189 A C 0.031 177.513 177.584 -0.170 0.000 1.053 189 A CA -0.011 51.895 52.037 -0.219 0.000 0.755 189 A CB -0.062 18.888 19.000 -0.083 0.000 0.978 189 A HN 1.056 nan 8.150 nan 0.000 0.507 190 W N 0.989 122.297 121.300 0.014 0.000 2.355 190 W HA -0.145 4.516 4.660 0.001 0.000 0.309 190 W C 1.623 178.261 176.519 0.199 0.000 1.206 190 W CA 1.300 58.687 57.345 0.069 0.000 1.284 190 W CB -0.227 29.280 29.460 0.078 0.000 1.145 190 W HN 0.771 nan 8.180 nan 0.000 0.502 191 D N 0.255 120.849 120.400 0.322 0.000 2.203 191 D HA -0.146 4.494 4.640 -0.001 0.000 0.199 191 D C 1.360 177.753 176.300 0.156 0.000 0.997 191 D CA 1.347 55.471 54.000 0.206 0.000 0.863 191 D CB -0.387 40.493 40.800 0.134 0.000 0.928 191 D HN 0.011 nan 8.370 nan 0.000 0.458 192 S N -0.890 114.886 115.700 0.127 0.000 2.655 192 S HA 0.117 4.586 4.470 -0.001 0.000 0.265 192 S C 0.670 175.338 174.600 0.114 0.000 1.240 192 S CA -0.274 57.969 58.200 0.072 0.000 0.986 192 S CB 1.363 64.566 63.200 0.004 0.000 0.985 192 S HN -0.059 nan 8.310 nan 0.000 0.562 193 Q N 0.436 120.261 119.800 0.043 0.000 2.189 193 Q HA 0.265 4.604 4.340 -0.001 0.000 0.223 193 Q C -0.231 175.791 176.000 0.038 0.000 0.828 193 Q CA 0.035 55.855 55.803 0.028 0.000 0.967 193 Q CB 0.818 29.539 28.738 -0.028 0.000 1.139 193 Q HN 0.751 nan 8.270 nan 0.000 0.497 194 S N -0.462 115.241 115.700 0.004 0.000 2.599 194 S HA 0.609 5.079 4.470 -0.001 0.000 0.287 194 S C -2.571 171.953 174.600 -0.127 0.000 1.105 194 S CA -1.292 56.895 58.200 -0.021 0.000 0.899 194 S CB 2.606 65.802 63.200 -0.007 0.000 1.100 194 S HN -0.145 nan 8.310 nan 0.000 0.482 195 P HA 0.235 nan 4.420 nan 0.000 0.253 195 P C -0.979 176.433 177.300 0.188 0.000 1.508 195 P CA 0.140 63.181 63.100 -0.097 0.000 0.883 195 P CB -0.909 30.723 31.700 -0.115 0.000 1.519 196 H N -0.340 118.750 119.070 0.034 0.000 2.934 196 H HA 0.500 5.055 4.556 -0.001 0.000 0.340 196 H C -0.205 175.141 175.328 0.029 0.000 1.008 196 H CA -1.319 54.760 56.048 0.052 0.000 1.317 196 H CB 1.822 31.651 29.762 0.112 0.000 1.670 196 H HN -0.011 nan 8.280 nan 0.000 0.516 197 A N 3.091 125.999 122.820 0.147 0.000 2.548 197 A HA 0.236 4.555 4.320 -0.001 0.000 0.247 197 A C -0.219 177.395 177.584 0.051 0.000 1.067 197 A CA 0.506 52.573 52.037 0.051 0.000 0.757 197 A CB -0.711 18.319 19.000 0.049 0.000 0.996 197 A HN 0.906 nan 8.150 nan 0.000 0.504 198 H N -1.682 117.329 119.070 -0.099 0.000 3.079 198 H HA 0.557 5.112 4.556 -0.001 0.000 0.356 198 H C 0.244 175.599 175.328 0.045 0.000 1.221 198 H CA -0.256 55.719 56.048 -0.122 0.000 1.185 198 H CB 0.912 30.177 29.762 -0.829 0.000 1.882 198 H HN 0.464 nan 8.280 nan 0.000 0.543 199 G N 0.731 109.648 108.800 0.195 0.000 3.314 199 G HA2 0.014 3.973 3.960 -0.001 0.000 0.238 199 G HA3 0.014 3.973 3.960 -0.001 0.000 0.238 199 G C -0.719 174.381 174.900 0.334 0.000 1.184 199 G CA -0.187 44.998 45.100 0.141 0.000 0.806 199 G HN 0.500 nan 8.290 nan 0.000 0.536 200 Y N 0.934 121.648 120.300 0.690 0.000 2.667 200 Y HA 0.379 4.928 4.550 -0.001 0.000 0.340 200 Y C 0.480 176.777 175.900 0.662 0.000 1.303 200 Y CA -1.054 57.419 58.100 0.621 0.000 1.769 200 Y CB -0.339 38.547 38.460 0.710 0.000 1.804 200 Y HN -0.009 nan 8.280 nan 0.000 0.451 201 I N 4.655 125.615 120.570 0.650 0.000 2.337 201 I HA 0.131 4.300 4.170 -0.001 0.000 0.291 201 I C -1.313 175.039 176.117 0.391 0.000 1.046 201 I CA -1.838 59.714 61.300 0.420 0.000 1.324 201 I CB 1.174 39.273 38.000 0.165 0.000 1.409 201 I HN 0.196 nan 8.210 nan 0.000 0.494 202 P HA -0.155 nan 4.420 nan 0.000 0.215 202 P C 1.599 178.976 177.300 0.128 0.000 1.157 202 P CA 1.228 64.473 63.100 0.243 0.000 0.868 202 P CB 0.165 31.979 31.700 0.191 0.000 0.788 203 S N 0.597 116.340 115.700 0.072 0.000 2.435 203 S HA -0.275 4.195 4.470 -0.001 0.000 0.250 203 S C 1.841 176.373 174.600 -0.113 0.000 1.065 203 S CA 2.186 60.379 58.200 -0.012 0.000 1.243 203 S CB -1.178 62.011 63.200 -0.018 0.000 1.158 203 S HN 0.249 nan 8.310 nan 0.000 0.430 204 K N -0.148 120.104 120.400 -0.246 0.000 2.334 204 K HA -0.180 4.140 4.320 -0.001 0.000 0.204 204 K C -0.363 175.562 176.600 -1.124 0.000 1.043 204 K CA 1.244 57.097 56.287 -0.722 0.000 0.933 204 K CB -0.245 31.649 32.500 -1.009 0.000 0.734 204 K HN 0.420 nan 8.250 nan 0.000 0.479 205 F N -1.770 118.178 119.950 -0.004 0.000 2.946 205 F HA 0.216 4.743 4.527 -0.001 0.000 0.375 205 F C -2.254 173.526 175.800 -0.032 0.000 1.320 205 F CA -1.804 56.184 58.000 -0.020 0.000 1.181 205 F CB 1.495 40.481 39.000 -0.022 0.000 2.051 205 F HN -0.187 nan 8.300 nan 0.000 0.622 206 P HA -0.131 nan 4.420 nan 0.000 0.214 206 P C 1.196 178.512 177.300 0.028 0.000 1.162 206 P CA 1.492 64.611 63.100 0.031 0.000 0.874 206 P CB 0.122 31.819 31.700 -0.005 0.000 0.784 207 N N -0.737 117.979 118.700 0.026 0.000 2.609 207 N HA -0.134 4.606 4.740 -0.001 0.000 0.190 207 N C 1.286 176.799 175.510 0.004 0.000 1.157 207 N CA 0.990 54.045 53.050 0.008 0.000 0.918 207 N CB -0.695 37.798 38.487 0.010 0.000 0.978 207 N HN -0.051 nan 8.380 nan 0.000 0.448 208 K N 0.831 121.244 120.400 0.021 0.000 2.404 208 K HA 0.120 4.440 4.320 -0.001 0.000 0.194 208 K C -0.587 175.945 176.600 -0.113 0.000 1.023 208 K CA -0.201 56.068 56.287 -0.031 0.000 1.094 208 K CB -0.218 32.282 32.500 0.000 0.000 0.841 208 K HN 0.193 nan 8.250 nan 0.000 0.523 209 N N 1.056 119.709 118.700 -0.078 0.000 2.608 209 N HA -0.216 4.523 4.740 -0.001 0.000 0.273 209 N C -0.865 174.520 175.510 -0.208 0.000 1.133 209 N CA 0.593 53.588 53.050 -0.092 0.000 0.726 209 N CB -1.403 37.044 38.487 -0.067 0.000 0.890 209 N HN 0.207 nan 8.380 nan 0.000 0.548 210 L N 0.191 121.301 121.223 -0.187 0.000 3.064 210 L HA 0.154 4.493 4.340 -0.001 0.000 0.233 210 L C 1.089 177.993 176.870 0.057 0.000 1.333 210 L CA -0.369 54.272 54.840 -0.331 0.000 1.140 210 L CB 0.038 41.857 42.059 -0.400 0.000 1.519 210 L HN 0.076 nan 8.230 nan 0.000 0.493 211 K N 1.889 122.367 120.400 0.131 0.000 2.578 211 K HA -0.123 4.197 4.320 -0.001 0.000 0.279 211 K C 0.706 177.509 176.600 0.339 0.000 0.983 211 K CA 0.548 57.009 56.287 0.289 0.000 1.078 211 K CB 0.468 33.236 32.500 0.447 0.000 0.852 211 K HN 0.360 nan 8.250 nan 0.000 0.490 212 K N 1.582 122.101 120.400 0.199 0.000 1.809 212 K HA -0.340 3.979 4.320 -0.001 0.000 0.120 212 K C 0.667 177.354 176.600 0.145 0.000 0.992 212 K CA 2.312 58.633 56.287 0.057 0.000 0.392 212 K CB -0.753 31.625 32.500 -0.202 0.000 0.626 212 K HN 0.968 nan 8.250 nan 0.000 0.910 213 N N 0.094 118.758 118.700 -0.060 0.000 2.595 213 N HA 0.055 4.794 4.740 -0.001 0.000 0.291 213 N C -1.386 174.099 175.510 -0.042 0.000 1.706 213 N CA -0.314 52.687 53.050 -0.080 0.000 0.867 213 N CB 0.073 38.415 38.487 -0.241 0.000 1.414 213 N HN 0.251 nan 8.380 nan 0.000 0.492 214 Y N 0.833 121.293 120.300 0.268 0.000 2.442 214 Y HA 0.172 4.723 4.550 0.001 0.000 0.330 214 Y C 1.497 177.524 175.900 0.213 0.000 1.129 214 Y CA -0.482 57.728 58.100 0.183 0.000 1.365 214 Y CB 0.446 39.002 38.460 0.161 0.000 1.233 214 Y HN 0.165 nan 8.280 nan 0.000 0.529 215 c N 5.602 124.302 118.600 0.166 0.000 2.494 215 c HA 0.039 4.609 4.570 -0.001 0.000 0.399 215 c C 0.630 174.636 174.090 -0.139 0.000 1.388 215 c CA 0.080 56.413 56.329 0.006 0.000 1.657 215 c CB -0.926 41.492 42.510 -0.153 0.000 2.585 215 c HN 0.710 nan 8.230 nan 0.000 0.601 216 R N 2.263 122.631 120.500 -0.220 0.000 2.781 216 R HA 0.406 4.746 4.340 -0.001 0.000 0.269 216 R C -0.932 174.994 176.300 -0.622 0.000 1.025 216 R CA -0.762 55.062 56.100 -0.459 0.000 0.914 216 R CB 1.157 31.061 30.300 -0.660 0.000 1.236 216 R HN 0.665 nan 8.270 nan 0.000 0.465 217 N N 1.941 120.410 118.700 -0.385 0.000 2.762 217 N HA 0.223 4.963 4.740 -0.001 0.000 0.252 217 N C -2.007 173.419 175.510 -0.140 0.000 1.269 217 N CA -1.660 51.264 53.050 -0.210 0.000 0.799 217 N CB 1.039 39.529 38.487 0.005 0.000 1.173 217 N HN 0.169 nan 8.380 nan 0.000 0.516 218 P HA -0.033 nan 4.420 nan 0.000 0.210 218 P C -0.212 177.093 177.300 0.009 0.000 1.192 218 P CA 1.148 64.177 63.100 -0.119 0.000 0.913 218 P CB 0.001 31.619 31.700 -0.137 0.000 0.774 219 D N 0.190 120.666 120.400 0.128 0.000 2.845 219 D HA 0.067 4.707 4.640 -0.001 0.000 0.235 219 D C 0.083 176.444 176.300 0.102 0.000 1.158 219 D CA -0.621 53.453 54.000 0.123 0.000 0.990 219 D CB -0.945 39.978 40.800 0.205 0.000 1.094 219 D HN 0.031 nan 8.370 nan 0.000 0.486 220 R N -0.029 120.514 120.500 0.072 0.000 3.266 220 R HA -0.265 4.075 4.340 -0.001 0.000 0.245 220 R C -0.120 176.217 176.300 0.062 0.000 0.941 220 R CA 0.760 56.895 56.100 0.058 0.000 0.638 220 R CB -1.010 29.313 30.300 0.038 0.000 1.019 220 R HN 0.551 nan 8.270 nan 0.000 0.462 221 E N -0.093 120.168 120.200 0.103 0.000 2.250 221 E HA 0.174 4.524 4.350 -0.001 0.000 0.265 221 E C 1.090 177.740 176.600 0.082 0.000 1.033 221 E CA -0.562 55.878 56.400 0.067 0.000 0.888 221 E CB 0.724 30.460 29.700 0.060 0.000 1.151 221 E HN 0.166 nan 8.360 nan 0.000 0.412 222 L N 1.080 122.333 121.223 0.051 0.000 2.054 222 L HA -0.211 4.129 4.340 -0.001 0.000 0.220 222 L C 0.550 177.477 176.870 0.096 0.000 1.081 222 L CA 2.012 56.892 54.840 0.067 0.000 0.780 222 L CB -0.179 41.916 42.059 0.059 0.000 0.893 222 L HN 0.559 nan 8.230 nan 0.000 0.438 223 R N -2.725 117.860 120.500 0.141 0.000 2.739 223 R HA 0.253 4.592 4.340 -0.001 0.000 0.266 223 R C -2.635 173.818 176.300 0.255 0.000 1.044 223 R CA -1.408 54.785 56.100 0.154 0.000 0.885 223 R CB 0.757 31.131 30.300 0.124 0.000 1.260 223 R HN -0.270 nan 8.270 nan 0.000 0.477 224 P HA 0.119 nan 4.420 nan 0.000 0.274 224 P C -0.652 176.797 177.300 0.249 0.000 1.264 224 P CA 0.119 63.257 63.100 0.065 0.000 0.795 224 P CB 0.624 32.219 31.700 -0.176 0.000 1.064 225 W N -2.547 118.754 121.300 0.002 0.000 2.804 225 W HA 0.439 5.098 4.660 -0.002 0.000 0.420 225 W C -1.867 174.696 176.519 0.074 0.000 1.049 225 W CA -0.795 56.563 57.345 0.021 0.000 1.133 225 W CB -0.108 29.351 29.460 -0.002 0.000 1.478 225 W HN 0.767 nan 8.180 nan 0.000 0.581 226 c N -1.344 117.494 118.600 0.396 0.000 3.320 226 c HA 0.753 5.322 4.570 -0.001 0.000 0.335 226 c C -0.771 173.365 174.090 0.075 0.000 1.430 226 c CA -1.042 55.295 56.329 0.014 0.000 1.271 226 c CB 1.117 43.471 42.510 -0.261 0.000 1.609 226 c HN 0.479 nan 8.230 nan 0.000 0.457 227 F N 2.058 121.945 119.950 -0.106 0.000 2.467 227 F HA 0.491 5.017 4.527 -0.001 0.000 0.362 227 F C 1.444 177.184 175.800 -0.098 0.000 1.090 227 F CA 0.537 58.545 58.000 0.015 0.000 1.202 227 F CB 1.149 40.071 39.000 -0.130 0.000 1.113 227 F HN 0.840 nan 8.300 nan 0.000 0.541 228 T N -0.941 113.705 114.554 0.153 0.000 2.909 228 T HA 0.203 4.553 4.350 -0.001 0.000 0.286 228 T C 1.135 175.776 174.700 -0.098 0.000 1.002 228 T CA -0.468 61.640 62.100 0.013 0.000 1.074 228 T CB 1.275 70.166 68.868 0.038 0.000 0.984 228 T HN 0.699 nan 8.240 nan 0.000 0.495 229 T N 0.169 114.644 114.554 -0.132 0.000 3.098 229 T HA -0.014 4.336 4.350 -0.001 0.000 0.266 229 T C 0.685 175.334 174.700 -0.085 0.000 1.145 229 T CA 0.229 62.229 62.100 -0.167 0.000 1.092 229 T CB -0.464 68.326 68.868 -0.130 0.000 0.908 229 T HN 0.750 nan 8.240 nan 0.000 0.526 230 D N 3.038 123.428 120.400 -0.018 0.000 2.356 230 D HA 0.091 4.730 4.640 -0.001 0.000 0.272 230 D C -1.624 174.754 176.300 0.129 0.000 1.337 230 D CA -2.423 51.595 54.000 0.031 0.000 0.970 230 D CB 1.100 41.913 40.800 0.022 0.000 1.092 230 D HN 0.051 nan 8.370 nan 0.000 0.516 231 P HA -0.157 nan 4.420 nan 0.000 0.220 231 P C 0.482 177.906 177.300 0.206 0.000 1.142 231 P CA 0.995 64.276 63.100 0.301 0.000 0.801 231 P CB 0.183 31.969 31.700 0.144 0.000 0.764 232 N N -1.521 117.237 118.700 0.097 0.000 2.280 232 N HA -0.007 4.732 4.740 -0.001 0.000 0.192 232 N C 0.549 176.051 175.510 -0.012 0.000 1.109 232 N CA 0.315 53.377 53.050 0.020 0.000 0.855 232 N CB 0.379 38.865 38.487 -0.002 0.000 0.974 232 N HN 0.208 nan 8.380 nan 0.000 0.482 233 K N 1.773 122.204 120.400 0.052 0.000 2.473 233 K HA 0.258 4.578 4.320 -0.001 0.000 0.246 233 K C 1.077 177.750 176.600 0.122 0.000 1.011 233 K CA -0.510 55.775 56.287 -0.004 0.000 0.984 233 K CB 0.952 33.427 32.500 -0.041 0.000 1.250 233 K HN -0.171 nan 8.250 nan 0.000 0.454 234 R N 2.275 122.754 120.500 -0.034 0.000 2.196 234 R HA -0.168 4.171 4.340 -0.001 0.000 0.234 234 R C 0.550 177.052 176.300 0.335 0.000 1.113 234 R CA 2.243 58.418 56.100 0.125 0.000 0.899 234 R CB -0.167 30.204 30.300 0.118 0.000 0.863 234 R HN 0.692 nan 8.270 nan 0.000 0.430 235 W N -0.460 120.790 121.300 -0.085 0.000 2.988 235 W HA 0.500 5.159 4.660 -0.001 0.000 0.355 235 W C -1.324 175.087 176.519 -0.179 0.000 1.233 235 W CA -0.795 56.432 57.345 -0.196 0.000 1.176 235 W CB 0.921 30.046 29.460 -0.558 0.000 1.477 235 W HN 0.282 nan 8.180 nan 0.000 0.582 236 E N -0.048 120.263 120.200 0.186 0.000 2.417 236 E HA 0.513 4.863 4.350 -0.001 0.000 0.280 236 E C -1.843 174.921 176.600 0.274 0.000 1.112 236 E CA -0.968 55.443 56.400 0.018 0.000 0.863 236 E CB 1.363 30.939 29.700 -0.207 0.000 1.346 236 E HN 0.413 nan 8.360 nan 0.000 0.443 237 L N 0.216 121.567 121.223 0.214 0.000 2.479 237 L HA 0.615 4.954 4.340 -0.001 0.000 0.249 237 L C 0.215 177.172 176.870 0.146 0.000 1.178 237 L CA -0.786 54.200 54.840 0.243 0.000 0.811 237 L CB 0.438 42.614 42.059 0.195 0.000 1.187 237 L HN 0.776 nan 8.230 nan 0.000 0.480 238 c N -2.095 116.580 118.600 0.124 0.000 2.710 238 c HA 0.440 5.010 4.570 -0.001 0.000 0.367 238 c C -0.177 173.945 174.090 0.054 0.000 1.315 238 c CA -0.849 55.519 56.329 0.065 0.000 1.764 238 c CB 1.044 43.575 42.510 0.035 0.000 2.182 238 c HN 0.673 nan 8.230 nan 0.000 0.491 239 D N 0.724 121.150 120.400 0.043 0.000 2.973 239 D HA 0.427 5.067 4.640 -0.001 0.000 0.263 239 D C -0.112 176.222 176.300 0.057 0.000 1.266 239 D CA 0.093 54.120 54.000 0.046 0.000 0.975 239 D CB -0.232 40.590 40.800 0.036 0.000 1.032 239 D HN 0.377 nan 8.370 nan 0.000 0.510 240 I N 1.730 122.341 120.570 0.069 0.000 2.529 240 I HA 0.176 4.346 4.170 -0.001 0.000 0.284 240 I C -1.798 174.374 176.117 0.092 0.000 1.082 240 I CA -1.907 59.455 61.300 0.105 0.000 1.406 240 I CB 0.761 38.840 38.000 0.132 0.000 1.405 240 I HN -0.042 nan 8.210 nan 0.000 0.548 241 P HA 0.124 nan 4.420 nan 0.000 0.267 241 P C -0.861 176.458 177.300 0.032 0.000 1.205 241 P CA -0.161 62.967 63.100 0.046 0.000 0.765 241 P CB 0.344 32.062 31.700 0.028 0.000 0.828 242 R N 2.372 122.887 120.500 0.026 0.000 2.438 242 R HA 0.156 4.495 4.340 -0.001 0.000 0.287 242 R C 0.790 177.082 176.300 -0.014 0.000 1.077 242 R CA -0.423 55.689 56.100 0.019 0.000 1.034 242 R CB 0.163 30.484 30.300 0.035 0.000 0.993 242 R HN 0.552 nan 8.270 nan 0.000 0.459 243 c N 1.038 119.603 118.600 -0.058 0.000 2.762 243 c HA -0.047 4.522 4.570 -0.001 0.000 0.288 243 c C 1.124 175.208 174.090 -0.011 0.000 1.272 243 c CA 0.474 56.750 56.329 -0.089 0.000 1.729 243 c CB -0.523 41.832 42.510 -0.258 0.000 2.135 243 c HN 0.676 nan 8.230 nan 0.000 0.482 244 T N 2.760 117.339 114.554 0.041 0.000 2.817 244 T HA 0.256 4.606 4.350 -0.001 0.000 0.295 244 T C 0.457 175.179 174.700 0.037 0.000 0.958 244 T CA 0.267 62.396 62.100 0.049 0.000 1.157 244 T CB 0.343 69.253 68.868 0.071 0.000 0.898 244 T HN 0.530 nan 8.240 nan 0.000 0.536 297 c N -1.148 117.469 118.600 0.028 0.000 6.223 297 c HA 0.018 4.587 4.570 -0.001 0.000 0.197 297 c C -0.134 173.975 174.090 0.032 0.000 0.641 297 c CA 0.779 57.127 56.329 0.033 0.000 2.265 297 c CB -0.503 42.026 42.510 0.032 0.000 1.315 297 c HN 0.871 nan 8.230 nan 0.000 0.371 298 K N 0.000 120.415 120.400 0.024 0.000 2.780 298 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 298 K CA 0.000 56.300 56.287 0.022 0.000 0.838 298 K CB 0.000 32.510 32.500 0.016 0.000 1.064 298 K HN 0.000 nan 8.250 nan 0.000 0.543