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 1t7s_1_A DATA FIRST_RESID 74 DATA SEQUENCE DKIIVXGGKN ALVDDAGFKX LXQYEKHNLS NLQKAYDLNL RDVADLERGF DATA SEQUENCE LEKPKQVEXG KKLEKKVKYF NEEAERHLET LDGXNIITET TPENQAKRNR DATA SEQUENCE EKRKTLVNGI QTLLNQNDAL LRRLQEYQS 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 74 D HA 0.000 nan 4.640 nan 0.000 0.175 74 D C 0.000 176.304 176.300 0.007 0.000 2.045 74 D CA 0.000 54.004 54.000 0.007 0.000 0.868 74 D CB 0.000 40.806 40.800 0.011 0.000 0.688 75 K N 0.200 120.606 120.400 0.009 0.000 2.228 75 K HA 0.459 4.779 4.320 -0.000 0.000 0.261 75 K C -0.650 175.956 176.600 0.009 0.000 0.941 75 K CA -0.590 55.702 56.287 0.009 0.000 0.792 75 K CB 0.469 32.976 32.500 0.012 0.000 1.495 75 K HN 0.300 nan 8.250 nan 0.000 0.387 76 I N 2.738 123.315 120.570 0.011 0.000 3.089 76 I HA -0.147 4.023 4.170 -0.000 0.000 0.321 76 I C 0.152 176.277 176.117 0.014 0.000 1.222 76 I CA 1.139 62.445 61.300 0.011 0.000 1.452 76 I CB -0.451 37.557 38.000 0.014 0.000 1.321 76 I HN 0.243 nan 8.210 nan 0.000 0.539 77 I N 7.057 127.628 120.570 0.003 0.000 2.649 77 I HA 0.512 4.681 4.170 -0.000 0.000 0.289 77 I C -0.540 175.572 176.117 -0.009 0.000 1.222 77 I CA -0.584 60.714 61.300 -0.003 0.000 1.046 77 I CB 2.229 40.216 38.000 -0.022 0.000 1.272 77 I HN 0.443 nan 8.210 nan 0.000 0.425 81 G N 0.444 109.237 108.800 -0.011 0.000 2.308 81 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.221 81 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.221 81 G C 1.123 176.016 174.900 -0.011 0.000 1.032 81 G CA 0.998 46.091 45.100 -0.012 0.000 0.623 81 G HN 0.672 nan 8.290 nan 0.000 0.506 82 K N 0.040 120.436 120.400 -0.007 0.000 2.315 82 K HA 0.202 4.522 4.320 -0.000 0.000 0.215 82 K C 0.922 177.522 176.600 -0.001 0.000 1.047 82 K CA 0.101 56.385 56.287 -0.005 0.000 1.020 82 K CB -0.140 32.358 32.500 -0.004 0.000 1.211 82 K HN 0.233 nan 8.250 nan 0.000 0.462 83 N N 0.607 119.309 118.700 0.002 0.000 2.495 83 N HA 0.292 5.032 4.740 -0.000 0.000 0.280 83 N C -1.664 173.851 175.510 0.009 0.000 1.168 83 N CA -0.059 52.995 53.050 0.008 0.000 0.978 83 N CB 1.546 40.039 38.487 0.009 0.000 1.191 83 N HN 0.322 nan 8.380 nan 0.000 0.497 84 A N 2.757 125.587 122.820 0.017 0.000 2.371 84 A HA 0.590 4.910 4.320 -0.000 0.000 0.311 84 A C -0.780 176.821 177.584 0.028 0.000 1.068 84 A CA -0.657 51.390 52.037 0.018 0.000 0.744 84 A CB 0.826 19.836 19.000 0.017 0.000 1.239 84 A HN 0.608 nan 8.150 nan 0.000 0.435 85 L N 2.459 123.696 121.223 0.023 0.000 2.295 85 L HA 0.733 5.073 4.340 -0.000 0.000 0.285 85 L C -0.703 176.190 176.870 0.039 0.000 1.035 85 L CA -0.756 54.101 54.840 0.030 0.000 0.806 85 L CB 1.531 43.601 42.059 0.019 0.000 1.214 85 L HN 0.464 nan 8.230 nan 0.000 0.426 86 V N 1.699 121.649 119.914 0.060 0.000 3.012 86 V HA 0.385 4.505 4.120 -0.000 0.000 0.307 86 V C -1.196 174.949 176.094 0.086 0.000 1.166 86 V CA -0.666 61.683 62.300 0.082 0.000 0.974 86 V CB 2.869 34.771 31.823 0.130 0.000 1.040 86 V HN 0.899 nan 8.190 nan 0.000 0.428 87 D N 1.216 121.664 120.400 0.080 0.000 2.525 87 D HA 0.331 4.971 4.640 -0.000 0.000 0.249 87 D C 0.494 176.848 176.300 0.090 0.000 1.072 87 D CA -0.501 53.535 54.000 0.060 0.000 1.067 87 D CB 0.874 41.695 40.800 0.035 0.000 1.282 87 D HN 0.323 nan 8.370 nan 0.000 0.587 88 D N 0.194 120.625 120.400 0.051 0.000 2.177 88 D HA -0.224 4.416 4.640 -0.000 0.000 0.189 88 D C 1.868 178.238 176.300 0.117 0.000 1.002 88 D CA 2.959 56.996 54.000 0.061 0.000 0.845 88 D CB -0.735 40.076 40.800 0.018 0.000 0.960 88 D HN 0.587 nan 8.370 nan 0.000 0.447 89 A N 0.348 123.215 122.820 0.077 0.000 2.015 89 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 89 A C 2.334 179.965 177.584 0.079 0.000 1.163 89 A CA 2.034 54.113 52.037 0.071 0.000 0.646 89 A CB -0.864 18.161 19.000 0.041 0.000 0.806 89 A HN 0.321 nan 8.150 nan 0.000 0.448 90 G N -1.193 107.659 108.800 0.085 0.000 2.402 90 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 90 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 90 G C 1.436 176.392 174.900 0.093 0.000 1.162 90 G CA 1.051 46.193 45.100 0.069 0.000 0.777 90 G HN 0.488 nan 8.290 nan 0.000 0.539 91 F N 1.385 121.340 119.950 0.007 0.000 2.102 91 F HA 0.197 4.724 4.527 -0.000 0.000 0.298 91 F C 1.663 177.474 175.800 0.019 0.000 1.105 91 F CA 1.030 59.038 58.000 0.013 0.000 1.239 91 F CB -0.163 38.843 39.000 0.010 0.000 0.991 91 F HN -0.014 nan 8.300 nan 0.000 0.474 97 Y N 3.296 123.567 120.300 -0.048 0.000 2.181 97 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 97 Y C 1.957 177.835 175.900 -0.037 0.000 1.179 97 Y CA 2.443 60.529 58.100 -0.023 0.000 1.179 97 Y CB 0.237 38.676 38.460 -0.034 0.000 0.973 97 Y HN 0.144 nan 8.280 nan 0.000 0.519 98 E N 0.415 120.566 120.200 -0.081 0.000 2.112 98 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 98 E C 2.149 178.611 176.600 -0.230 0.000 0.979 98 E CA 1.073 57.332 56.400 -0.235 0.000 0.814 98 E CB -0.319 29.318 29.700 -0.104 0.000 0.762 98 E HN 0.535 nan 8.360 nan 0.000 0.460 99 K N 0.243 120.569 120.400 -0.124 0.000 2.063 99 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 99 K C 2.231 178.770 176.600 -0.102 0.000 1.048 99 K CA 1.658 57.889 56.287 -0.092 0.000 0.928 99 K CB -0.201 32.277 32.500 -0.038 0.000 0.713 99 K HN 0.063 nan 8.250 nan 0.000 0.442 100 H N 0.770 119.731 119.070 -0.183 0.000 2.321 100 H HA -0.080 4.476 4.556 -0.000 0.000 0.300 100 H C 1.994 177.169 175.328 -0.255 0.000 1.087 100 H CA 2.094 58.034 56.048 -0.180 0.000 1.319 100 H CB -0.271 29.397 29.762 -0.157 0.000 1.379 100 H HN 0.289 nan 8.280 nan 0.000 0.501 101 N N 0.154 118.574 118.700 -0.465 0.000 2.149 101 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 101 N C 2.029 177.249 175.510 -0.484 0.000 1.019 101 N CA 1.296 53.978 53.050 -0.614 0.000 0.857 101 N CB -0.189 37.736 38.487 -0.937 0.000 0.997 101 N HN 0.416 nan 8.380 nan 0.000 0.426 102 L N 0.923 121.922 121.223 -0.373 0.000 2.056 102 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 102 L C 2.495 179.252 176.870 -0.189 0.000 1.078 102 L CA 1.667 56.356 54.840 -0.252 0.000 0.749 102 L CB -1.282 40.671 42.059 -0.177 0.000 0.901 102 L HN 0.022 nan 8.230 nan 0.000 0.433 103 S N -0.585 114.988 115.700 -0.211 0.000 2.399 103 S HA -0.205 4.264 4.470 -0.000 0.000 0.231 103 S C 1.818 176.316 174.600 -0.169 0.000 1.022 103 S CA 1.843 59.944 58.200 -0.164 0.000 0.983 103 S CB -0.550 62.546 63.200 -0.173 0.000 0.803 103 S HN 0.719 nan 8.310 nan 0.000 0.480 104 N N 0.182 118.716 118.700 -0.276 0.000 2.270 104 N HA 0.077 4.817 4.740 -0.000 0.000 0.181 104 N C 1.666 177.150 175.510 -0.043 0.000 1.016 104 N CA 0.959 53.896 53.050 -0.188 0.000 0.870 104 N CB -0.103 38.227 38.487 -0.262 0.000 0.979 104 N HN 0.340 nan 8.380 nan 0.000 0.431 105 L N 1.002 122.185 121.223 -0.066 0.000 2.093 105 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 105 L C 2.248 179.311 176.870 0.323 0.000 1.085 105 L CA 1.123 56.014 54.840 0.086 0.000 0.755 105 L CB -0.291 41.662 42.059 -0.177 0.000 0.904 105 L HN 0.207 nan 8.230 nan 0.000 0.435 106 Q N -0.147 119.743 119.800 0.149 0.000 2.167 106 Q HA -0.185 4.154 4.340 -0.000 0.000 0.202 106 Q C 2.179 178.285 176.000 0.177 0.000 0.970 106 Q CA 1.232 57.140 55.803 0.176 0.000 0.855 106 Q CB 0.073 28.856 28.738 0.075 0.000 0.911 106 Q HN 0.442 nan 8.270 nan 0.000 0.438 107 K N 0.222 120.685 120.400 0.106 0.000 2.031 107 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 107 K C 2.156 178.809 176.600 0.088 0.000 1.049 107 K CA 1.035 57.364 56.287 0.069 0.000 0.939 107 K CB -0.156 32.360 32.500 0.028 0.000 0.717 107 K HN 0.109 nan 8.250 nan 0.000 0.438 108 A N 1.097 124.015 122.820 0.163 0.000 1.908 108 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 108 A C 2.097 179.712 177.584 0.052 0.000 1.181 108 A CA 1.427 53.572 52.037 0.181 0.000 0.627 108 A CB -0.838 18.396 19.000 0.389 0.000 0.818 108 A HN 0.478 nan 8.150 nan 0.000 0.445 109 Y N 0.417 120.668 120.300 -0.081 0.000 2.200 109 Y HA -0.210 4.340 4.550 -0.000 0.000 0.290 109 Y C 2.187 177.978 175.900 -0.180 0.000 1.137 109 Y CA 1.906 59.800 58.100 -0.342 0.000 1.163 109 Y CB -0.117 38.179 38.460 -0.273 0.000 0.988 109 Y HN 0.398 nan 8.280 nan 0.000 0.518 110 D N 0.334 120.626 120.400 -0.181 0.000 2.117 110 D HA -0.195 4.444 4.640 -0.000 0.000 0.197 110 D C 2.108 178.252 176.300 -0.261 0.000 0.987 110 D CA 1.338 55.181 54.000 -0.262 0.000 0.829 110 D CB -0.138 40.624 40.800 -0.063 0.000 0.961 110 D HN 0.453 nan 8.370 nan 0.000 0.460 111 L N 1.131 122.256 121.223 -0.164 0.000 2.093 111 L HA -0.092 4.247 4.340 -0.000 0.000 0.208 111 L C 1.779 178.546 176.870 -0.171 0.000 1.085 111 L CA 1.589 56.351 54.840 -0.130 0.000 0.755 111 L CB -0.511 41.509 42.059 -0.064 0.000 0.904 111 L HN 0.046 nan 8.230 nan 0.000 0.435 112 N N -1.179 117.383 118.700 -0.229 0.000 2.250 112 N HA -0.148 4.592 4.740 -0.000 0.000 0.181 112 N C 1.723 177.060 175.510 -0.288 0.000 1.017 112 N CA 0.927 53.841 53.050 -0.227 0.000 0.866 112 N CB -0.124 38.224 38.487 -0.231 0.000 0.985 112 N HN 0.242 nan 8.380 nan 0.000 0.429 113 L N 1.882 122.823 121.223 -0.471 0.000 2.083 113 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 113 L C 2.099 178.810 176.870 -0.266 0.000 1.083 113 L CA 1.527 56.097 54.840 -0.450 0.000 0.752 113 L CB -0.267 41.360 42.059 -0.720 0.000 0.899 113 L HN -0.008 nan 8.230 nan 0.000 0.433 114 R N -0.342 120.016 120.500 -0.237 0.000 2.064 114 R HA -0.117 4.223 4.340 -0.000 0.000 0.228 114 R C 2.069 178.283 176.300 -0.142 0.000 1.144 114 R CA 1.671 57.671 56.100 -0.166 0.000 0.932 114 R CB -0.585 29.629 30.300 -0.142 0.000 0.833 114 R HN 0.400 nan 8.270 nan 0.000 0.429 115 D N 0.180 120.501 120.400 -0.132 0.000 2.149 115 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 115 D C 1.945 178.183 176.300 -0.103 0.000 1.001 115 D CA 1.364 55.299 54.000 -0.107 0.000 0.849 115 D CB -0.277 40.470 40.800 -0.088 0.000 0.939 115 D HN 0.038 nan 8.370 nan 0.000 0.449 116 V N 1.587 121.435 119.914 -0.110 0.000 2.332 116 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 116 V C 2.595 178.635 176.094 -0.090 0.000 1.055 116 V CA 1.860 64.105 62.300 -0.092 0.000 1.038 116 V CB -0.769 30.996 31.823 -0.097 0.000 0.651 116 V HN 0.206 nan 8.190 nan 0.000 0.450 117 A N -0.289 122.467 122.820 -0.108 0.000 1.972 117 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 117 A C 1.916 179.427 177.584 -0.120 0.000 1.169 117 A CA 2.031 54.006 52.037 -0.104 0.000 0.635 117 A CB -0.516 18.418 19.000 -0.111 0.000 0.810 117 A HN 0.570 nan 8.150 nan 0.000 0.446 118 D N -0.330 119.986 120.400 -0.140 0.000 2.083 118 D HA -0.114 4.525 4.640 -0.000 0.000 0.199 118 D C 1.893 178.106 176.300 -0.145 0.000 0.980 118 D CA 1.337 55.223 54.000 -0.189 0.000 0.851 118 D CB -0.899 39.788 40.800 -0.188 0.000 0.997 118 D HN 0.271 nan 8.370 nan 0.000 0.449 119 L N 1.495 122.660 121.223 -0.096 0.000 2.113 119 L HA -0.306 4.034 4.340 -0.000 0.000 0.221 119 L C 1.781 178.629 176.870 -0.036 0.000 1.084 119 L CA 1.966 56.776 54.840 -0.051 0.000 0.787 119 L CB -0.525 41.509 42.059 -0.041 0.000 0.893 119 L HN 0.098 nan 8.230 nan 0.000 0.440 120 E N -0.761 119.410 120.200 -0.049 0.000 2.058 120 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 120 E C 2.199 178.790 176.600 -0.014 0.000 0.997 120 E CA 1.528 57.910 56.400 -0.030 0.000 0.801 120 E CB -0.151 29.526 29.700 -0.039 0.000 0.746 120 E HN 0.560 nan 8.360 nan 0.000 0.450 121 R N -0.857 119.619 120.500 -0.039 0.000 2.168 121 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 121 R C 1.526 177.884 176.300 0.097 0.000 1.123 121 R CA 1.435 57.537 56.100 0.004 0.000 0.928 121 R CB -0.387 29.844 30.300 -0.116 0.000 0.873 121 R HN 0.395 nan 8.270 nan 0.000 0.434 122 G N -1.274 107.602 108.800 0.127 0.000 2.157 122 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.118 122 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.118 122 G C -0.385 174.666 174.900 0.251 0.000 1.032 122 G CA -0.706 44.483 45.100 0.148 0.000 0.697 122 G HN 0.144 nan 8.290 nan 0.000 0.495 123 F N 2.452 122.395 119.950 -0.011 0.000 2.616 123 F HA 0.449 4.976 4.527 -0.000 0.000 0.331 123 F C 1.738 177.532 175.800 -0.009 0.000 1.309 123 F CA -0.196 57.798 58.000 -0.010 0.000 1.068 123 F CB -0.980 38.013 39.000 -0.011 0.000 1.464 123 F HN 0.342 nan 8.300 nan 0.000 0.667 124 L N 1.046 122.314 121.223 0.075 0.000 0.592 124 L HA -0.302 4.038 4.340 -0.000 0.000 0.356 124 L C 0.383 177.277 176.870 0.039 0.000 0.995 124 L CA -0.268 54.589 54.840 0.027 0.000 1.223 124 L CB -0.488 41.567 42.059 -0.006 0.000 0.013 124 L HN 0.377 nan 8.230 nan 0.000 0.094 125 E N -0.270 119.941 120.200 0.018 0.000 2.966 125 E HA -0.216 4.134 4.350 -0.000 0.000 0.153 125 E C 0.635 177.247 176.600 0.019 0.000 1.949 125 E CA 1.363 57.773 56.400 0.016 0.000 0.672 125 E CB -0.443 29.267 29.700 0.016 0.000 1.072 125 E HN 0.541 nan 8.360 nan 0.000 0.344 126 K N 3.071 123.480 120.400 0.015 0.000 2.044 126 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 126 K C -0.643 175.964 176.600 0.012 0.000 1.049 126 K CA 1.732 58.028 56.287 0.015 0.000 0.927 126 K CB -0.259 32.248 32.500 0.011 0.000 0.713 126 K HN 0.348 nan 8.250 nan 0.000 0.443 127 P HA -0.195 nan 4.420 nan 0.000 0.218 127 P C 0.834 178.139 177.300 0.008 0.000 1.149 127 P CA 1.453 64.558 63.100 0.007 0.000 0.817 127 P CB 0.007 31.710 31.700 0.005 0.000 0.785 128 K N 0.025 120.432 120.400 0.011 0.000 2.155 128 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 128 K C 2.377 178.984 176.600 0.012 0.000 1.052 128 K CA 0.928 57.222 56.287 0.011 0.000 0.948 128 K CB -0.112 32.397 32.500 0.016 0.000 0.728 128 K HN 0.076 nan 8.250 nan 0.000 0.448 129 Q N 0.009 119.818 119.800 0.015 0.000 2.079 129 Q HA -0.112 4.227 4.340 -0.000 0.000 0.200 129 Q C 2.097 178.101 176.000 0.006 0.000 0.974 129 Q CA 1.490 57.301 55.803 0.013 0.000 0.840 129 Q CB 0.066 28.816 28.738 0.019 0.000 0.898 129 Q HN 0.150 nan 8.270 nan 0.000 0.430 130 V N 1.424 121.341 119.914 0.006 0.000 2.332 130 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 130 V C 1.229 177.325 176.094 0.002 0.000 1.055 130 V CA 1.447 63.749 62.300 0.004 0.000 1.038 130 V CB -0.558 31.268 31.823 0.005 0.000 0.651 130 V HN 0.335 nan 8.190 nan 0.000 0.450 134 K N 1.582 121.981 120.400 -0.001 0.000 1.987 134 K HA 0.043 4.363 4.320 -0.000 0.000 0.216 134 K C 2.402 179.003 176.600 0.002 0.000 1.051 134 K CA 1.820 58.108 56.287 0.002 0.000 0.942 134 K CB -0.343 32.157 32.500 0.001 0.000 0.722 134 K HN 0.322 nan 8.250 nan 0.000 0.444 135 K N 0.318 120.716 120.400 -0.003 0.000 2.059 135 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 135 K C 2.208 178.808 176.600 -0.000 0.000 1.050 135 K CA 1.697 57.981 56.287 -0.005 0.000 0.927 135 K CB -0.430 32.063 32.500 -0.010 0.000 0.714 135 K HN 0.095 nan 8.250 nan 0.000 0.447 136 L N 0.923 122.143 121.223 -0.005 0.000 1.994 136 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 136 L C 2.703 179.579 176.870 0.010 0.000 1.071 136 L CA 1.439 56.276 54.840 -0.006 0.000 0.745 136 L CB -0.508 41.537 42.059 -0.023 0.000 0.892 136 L HN 0.329 nan 8.230 nan 0.000 0.431 137 E N 0.477 120.683 120.200 0.011 0.000 2.209 137 E HA -0.293 4.056 4.350 -0.000 0.000 0.196 137 E C 2.187 178.813 176.600 0.044 0.000 0.993 137 E CA 1.336 57.750 56.400 0.023 0.000 0.819 137 E CB 0.112 29.823 29.700 0.018 0.000 0.745 137 E HN 0.312 nan 8.360 nan 0.000 0.477 138 K N 0.606 121.029 120.400 0.039 0.000 2.031 138 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 138 K C 2.059 178.718 176.600 0.097 0.000 1.049 138 K CA 1.181 57.499 56.287 0.052 0.000 0.939 138 K CB 0.107 32.619 32.500 0.020 0.000 0.717 138 K HN -0.040 nan 8.250 nan 0.000 0.438 139 K N 0.574 121.024 120.400 0.084 0.000 2.002 139 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 139 K C 2.155 178.881 176.600 0.210 0.000 1.048 139 K CA 1.784 58.157 56.287 0.144 0.000 0.930 139 K CB -0.361 32.188 32.500 0.082 0.000 0.714 139 K HN 0.190 nan 8.250 nan 0.000 0.438 140 V N -0.041 119.944 119.914 0.118 0.000 2.287 140 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 140 V C 1.981 178.197 176.094 0.203 0.000 1.053 140 V CA 1.676 64.043 62.300 0.112 0.000 1.027 140 V CB -0.685 31.161 31.823 0.037 0.000 0.646 140 V HN 0.212 nan 8.190 nan 0.000 0.447 141 K N -0.564 119.934 120.400 0.164 0.000 2.020 141 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 141 K C 2.218 178.939 176.600 0.202 0.000 1.050 141 K CA 2.269 58.649 56.287 0.156 0.000 0.929 141 K CB -0.650 31.922 32.500 0.120 0.000 0.714 141 K HN 0.641 nan 8.250 nan 0.000 0.443 142 Y N 1.015 121.377 120.300 0.104 0.000 2.114 142 Y HA -0.316 4.234 4.550 -0.000 0.000 0.282 142 Y C 2.059 178.036 175.900 0.127 0.000 1.165 142 Y CA 1.539 59.694 58.100 0.093 0.000 1.148 142 Y CB -0.675 37.836 38.460 0.086 0.000 0.972 142 Y HN 0.065 nan 8.280 nan 0.000 0.504 143 F N 1.485 121.440 119.950 0.008 0.000 2.065 143 F HA -0.339 4.188 4.527 -0.000 0.000 0.298 143 F C 2.606 178.345 175.800 -0.102 0.000 1.112 143 F CA 2.369 60.328 58.000 -0.069 0.000 1.212 143 F CB -0.878 38.152 39.000 0.051 0.000 0.975 143 F HN 0.223 nan 8.300 nan 0.000 0.476 144 N N 0.348 119.160 118.700 0.188 0.000 2.205 144 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 144 N C 1.593 177.054 175.510 -0.082 0.000 1.015 144 N CA 1.717 54.810 53.050 0.071 0.000 0.862 144 N CB -0.201 38.357 38.487 0.119 0.000 0.986 144 N HN 0.433 nan 8.380 nan 0.000 0.429 145 E N 0.945 121.073 120.200 -0.120 0.000 2.047 145 E HA -0.116 4.233 4.350 -0.000 0.000 0.191 145 E C 1.829 178.263 176.600 -0.278 0.000 0.987 145 E CA 0.656 56.956 56.400 -0.166 0.000 0.799 145 E CB -0.291 29.327 29.700 -0.136 0.000 0.752 145 E HN 0.463 nan 8.360 nan 0.000 0.449 146 E N 1.240 121.188 120.200 -0.419 0.000 2.012 146 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 146 E C 2.149 178.554 176.600 -0.324 0.000 1.007 146 E CA 1.183 57.319 56.400 -0.440 0.000 0.816 146 E CB -0.506 28.911 29.700 -0.472 0.000 0.762 146 E HN 0.199 nan 8.360 nan 0.000 0.451 147 A N 1.734 124.349 122.820 -0.342 0.000 1.896 147 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 147 A C 2.086 179.586 177.584 -0.139 0.000 1.206 147 A CA 2.319 54.207 52.037 -0.247 0.000 0.647 147 A CB -0.771 18.025 19.000 -0.340 0.000 0.828 147 A HN 0.319 nan 8.150 nan 0.000 0.455 148 E N -1.276 118.836 120.200 -0.147 0.000 2.106 148 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 148 E C 2.335 178.862 176.600 -0.120 0.000 0.984 148 E CA 1.096 57.434 56.400 -0.103 0.000 0.806 148 E CB -0.195 29.454 29.700 -0.084 0.000 0.750 148 E HN 0.667 nan 8.360 nan 0.000 0.458 149 R N 0.483 120.860 120.500 -0.204 0.000 2.073 149 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 149 R C 2.211 178.376 176.300 -0.225 0.000 1.134 149 R CA 1.495 57.449 56.100 -0.244 0.000 0.952 149 R CB -0.151 29.929 30.300 -0.367 0.000 0.850 149 R HN 0.283 nan 8.270 nan 0.000 0.433 150 H N 0.275 119.289 119.070 -0.093 0.000 2.387 150 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 150 H C 2.025 177.315 175.328 -0.063 0.000 1.090 150 H CA 1.504 57.506 56.048 -0.076 0.000 1.332 150 H CB -0.178 29.509 29.762 -0.126 0.000 1.386 150 H HN 0.224 nan 8.280 nan 0.000 0.516 151 L N 1.415 122.658 121.223 0.034 0.000 2.141 151 L HA -0.076 4.263 4.340 -0.000 0.000 0.209 151 L C 2.270 179.140 176.870 -0.000 0.000 1.094 151 L CA 1.524 56.368 54.840 0.007 0.000 0.763 151 L CB -0.351 41.699 42.059 -0.015 0.000 0.908 151 L HN 0.018 nan 8.230 nan 0.000 0.437 152 E N -1.085 119.105 120.200 -0.017 0.000 2.110 152 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 152 E C 1.932 178.531 176.600 -0.001 0.000 0.988 152 E CA 1.713 58.103 56.400 -0.017 0.000 0.804 152 E CB -0.098 29.581 29.700 -0.036 0.000 0.745 152 E HN 0.528 nan 8.360 nan 0.000 0.458 153 T N 0.688 115.247 114.554 0.009 0.000 2.674 153 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 153 T C 1.802 176.520 174.700 0.029 0.000 1.039 153 T CA 1.307 63.424 62.100 0.028 0.000 1.150 153 T CB -0.293 68.617 68.868 0.071 0.000 0.864 153 T HN 0.133 nan 8.240 nan 0.000 0.427 154 L N 1.061 122.302 121.223 0.029 0.000 2.081 154 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 154 L C 2.359 179.249 176.870 0.034 0.000 1.080 154 L CA 1.253 56.106 54.840 0.021 0.000 0.754 154 L CB -0.660 41.406 42.059 0.012 0.000 0.893 154 L HN 0.203 nan 8.230 nan 0.000 0.433 155 D N -0.104 120.312 120.400 0.026 0.000 2.269 155 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 155 D C 1.072 177.389 176.300 0.029 0.000 0.963 155 D CA 0.892 54.908 54.000 0.027 0.000 0.864 155 D CB 0.037 40.846 40.800 0.015 0.000 0.936 155 D HN 0.337 nan 8.370 nan 0.000 0.505 159 I N 3.131 123.733 120.570 0.054 0.000 2.331 159 I HA 0.439 4.609 4.170 -0.000 0.000 0.292 159 I C 0.207 176.331 176.117 0.011 0.000 0.998 159 I CA -0.628 60.692 61.300 0.034 0.000 1.267 159 I CB 0.660 38.632 38.000 -0.047 0.000 1.386 159 I HN 0.405 nan 8.210 nan 0.000 0.476 160 I N 3.002 123.582 120.570 0.018 0.000 2.863 160 I HA 0.737 4.907 4.170 -0.000 0.000 0.311 160 I C -0.354 175.764 176.117 0.002 0.000 1.026 160 I CA -0.445 60.860 61.300 0.008 0.000 1.077 160 I CB 2.301 40.309 38.000 0.014 0.000 1.262 160 I HN 0.511 nan 8.210 nan 0.000 0.461 161 T N 0.087 114.640 114.554 -0.002 0.000 2.928 161 T HA 0.434 4.784 4.350 -0.000 0.000 0.296 161 T C -0.784 173.915 174.700 -0.002 0.000 1.000 161 T CA -0.778 61.319 62.100 -0.005 0.000 0.989 161 T CB 1.396 70.258 68.868 -0.011 0.000 1.005 161 T HN 0.840 nan 8.240 nan 0.000 0.442 162 E N 2.036 122.236 120.200 -0.000 0.000 2.197 162 E HA 0.543 4.892 4.350 -0.000 0.000 0.281 162 E C -0.940 175.659 176.600 -0.001 0.000 0.995 162 E CA -0.848 55.552 56.400 0.000 0.000 0.808 162 E CB 0.974 30.675 29.700 0.002 0.000 1.093 162 E HN 0.505 nan 8.360 nan 0.000 0.394 163 T N 2.831 117.384 114.554 -0.002 0.000 2.779 163 T HA 0.220 4.570 4.350 -0.000 0.000 0.280 163 T C -0.103 174.596 174.700 -0.001 0.000 0.987 163 T CA -0.643 61.456 62.100 -0.002 0.000 0.966 163 T CB 1.528 70.394 68.868 -0.003 0.000 0.933 163 T HN 0.421 nan 8.240 nan 0.000 0.442 164 T N 5.479 120.032 114.554 -0.001 0.000 2.918 164 T HA 0.135 4.485 4.350 -0.000 0.000 0.302 164 T C -1.239 173.461 174.700 -0.001 0.000 1.045 164 T CA -1.159 60.940 62.100 -0.001 0.000 1.114 164 T CB 0.845 69.712 68.868 -0.001 0.000 0.965 164 T HN 0.304 nan 8.240 nan 0.000 0.540 165 P HA -0.245 nan 4.420 nan 0.000 0.218 165 P C 1.399 178.698 177.300 -0.001 0.000 1.165 165 P CA 1.511 64.610 63.100 -0.001 0.000 0.922 165 P CB 0.028 31.727 31.700 -0.001 0.000 0.794 166 E N -0.874 119.326 120.200 -0.001 0.000 2.472 166 E HA -0.139 4.211 4.350 -0.000 0.000 0.200 166 E C 0.536 177.135 176.600 -0.002 0.000 1.046 166 E CA 0.965 57.364 56.400 -0.001 0.000 0.871 166 E CB -0.978 28.721 29.700 -0.001 0.000 0.806 166 E HN 0.408 nan 8.360 nan 0.000 0.533 167 N N 0.458 119.157 118.700 -0.002 0.000 2.338 167 N HA 0.089 4.829 4.740 -0.000 0.000 0.251 167 N C -0.614 174.895 175.510 -0.002 0.000 1.199 167 N CA -0.302 52.747 53.050 -0.002 0.000 0.879 167 N CB 0.674 39.160 38.487 -0.002 0.000 1.159 167 N HN 0.147 nan 8.380 nan 0.000 0.514 168 Q N 0.507 120.306 119.800 -0.002 0.000 2.180 168 Q HA 0.603 4.943 4.340 -0.000 0.000 0.241 168 Q C -0.200 175.798 176.000 -0.002 0.000 0.970 168 Q CA -0.915 54.886 55.803 -0.002 0.000 0.919 168 Q CB 1.239 29.976 28.738 -0.002 0.000 1.222 168 Q HN 0.155 nan 8.270 nan 0.000 0.482 169 A N 1.027 123.846 122.820 -0.002 0.000 2.483 169 A HA -0.023 4.297 4.320 -0.000 0.000 0.238 169 A C 1.020 178.603 177.584 -0.002 0.000 1.070 169 A CA 0.048 52.084 52.037 -0.002 0.000 0.770 169 A CB 0.262 19.261 19.000 -0.002 0.000 1.008 169 A HN 0.813 nan 8.150 nan 0.000 0.497 170 K N 1.265 121.664 120.400 -0.002 0.000 2.077 170 K HA -0.242 4.078 4.320 -0.000 0.000 0.213 170 K C 1.774 178.373 176.600 -0.002 0.000 1.051 170 K CA 2.400 58.685 56.287 -0.002 0.000 0.929 170 K CB -0.258 32.241 32.500 -0.002 0.000 0.715 170 K HN 0.672 nan 8.250 nan 0.000 0.451 171 R N 0.543 121.042 120.500 -0.002 0.000 2.117 171 R HA -0.067 4.273 4.340 -0.000 0.000 0.243 171 R C 1.985 178.284 176.300 -0.002 0.000 1.143 171 R CA 2.219 58.318 56.100 -0.002 0.000 0.968 171 R CB -0.797 29.503 30.300 -0.002 0.000 0.863 171 R HN 0.568 nan 8.270 nan 0.000 0.444 172 N N -0.704 117.995 118.700 -0.002 0.000 2.251 172 N HA -0.014 4.726 4.740 -0.000 0.000 0.181 172 N C 1.625 177.135 175.510 -0.001 0.000 1.019 172 N CA 0.491 53.540 53.050 -0.001 0.000 0.862 172 N CB 0.013 38.499 38.487 -0.002 0.000 0.992 172 N HN 0.087 nan 8.380 nan 0.000 0.429 173 R N 1.178 121.677 120.500 -0.001 0.000 2.083 173 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 173 R C 1.676 177.975 176.300 -0.001 0.000 1.137 173 R CA 1.044 57.143 56.100 -0.001 0.000 0.951 173 R CB -0.214 30.085 30.300 -0.001 0.000 0.851 173 R HN 0.301 nan 8.270 nan 0.000 0.434 174 E N 0.934 121.133 120.200 -0.001 0.000 2.085 174 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 174 E C 1.849 178.448 176.600 -0.001 0.000 0.994 174 E CA 1.198 57.597 56.400 -0.001 0.000 0.801 174 E CB -0.085 29.614 29.700 -0.001 0.000 0.743 174 E HN 0.335 nan 8.360 nan 0.000 0.453 175 K N 0.394 120.793 120.400 -0.001 0.000 2.057 175 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 175 K C 2.334 178.933 176.600 -0.001 0.000 1.049 175 K CA 1.062 57.349 56.287 -0.001 0.000 0.931 175 K CB -0.082 32.417 32.500 -0.001 0.000 0.714 175 K HN -0.032 nan 8.250 nan 0.000 0.440 176 R N 1.631 122.130 120.500 -0.001 0.000 2.066 176 R HA -0.111 4.228 4.340 -0.000 0.000 0.232 176 R C 1.944 178.243 176.300 -0.001 0.000 1.131 176 R CA 1.539 57.638 56.100 -0.001 0.000 0.955 176 R CB 0.054 30.353 30.300 -0.001 0.000 0.851 176 R HN 0.019 nan 8.270 nan 0.000 0.432 177 K N -0.363 120.036 120.400 -0.001 0.000 2.044 177 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 177 K C 2.077 178.676 176.600 -0.001 0.000 1.049 177 K CA 2.235 58.521 56.287 -0.001 0.000 0.927 177 K CB -0.313 32.186 32.500 -0.001 0.000 0.713 177 K HN 0.238 nan 8.250 nan 0.000 0.443 178 T N 2.088 116.641 114.554 -0.001 0.000 2.653 178 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 178 T C 1.844 176.543 174.700 -0.001 0.000 1.035 178 T CA 1.354 63.453 62.100 -0.001 0.000 1.154 178 T CB -0.213 68.654 68.868 -0.001 0.000 0.862 178 T HN 0.142 nan 8.240 nan 0.000 0.441 179 L N 0.339 121.561 121.223 -0.001 0.000 2.072 179 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 179 L C 2.690 179.560 176.870 -0.001 0.000 1.079 179 L CA 0.746 55.586 54.840 -0.001 0.000 0.752 179 L CB -0.658 41.400 42.059 -0.001 0.000 0.906 179 L HN 0.152 nan 8.230 nan 0.000 0.436 180 V N 0.303 120.217 119.914 -0.001 0.000 2.261 180 V HA -0.279 3.840 4.120 -0.000 0.000 0.246 180 V C 2.258 178.351 176.094 -0.001 0.000 1.047 180 V CA 1.915 64.215 62.300 -0.001 0.000 1.015 180 V CB -0.693 31.130 31.823 -0.001 0.000 0.642 180 V HN 0.475 nan 8.190 nan 0.000 0.446 181 N N 0.904 119.603 118.700 -0.001 0.000 2.104 181 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 181 N C 1.886 177.395 175.510 -0.001 0.000 1.024 181 N CA 1.694 54.743 53.050 -0.001 0.000 0.853 181 N CB -0.868 37.618 38.487 -0.001 0.000 1.008 181 N HN 0.528 nan 8.380 nan 0.000 0.424 182 G N 1.487 110.287 108.800 -0.001 0.000 2.446 182 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 182 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 182 G C 1.608 176.508 174.900 -0.001 0.000 1.168 182 G CA 0.539 45.639 45.100 -0.001 0.000 0.771 182 G HN 0.274 nan 8.290 nan 0.000 0.551 183 I N 0.083 120.652 120.570 -0.001 0.000 2.252 183 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 183 I C 2.981 179.098 176.117 -0.000 0.000 1.102 183 I CA 1.063 62.362 61.300 -0.001 0.000 1.385 183 I CB -0.506 37.494 38.000 -0.001 0.000 1.064 183 I HN 0.263 nan 8.210 nan 0.000 0.414 184 Q N 0.295 120.094 119.800 -0.000 0.000 2.096 184 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 184 Q C 2.223 178.223 176.000 -0.000 0.000 0.982 184 Q CA 2.157 57.960 55.803 -0.000 0.000 0.850 184 Q CB -0.232 28.506 28.738 -0.000 0.000 0.901 184 Q HN 0.465 nan 8.270 nan 0.000 0.422 185 T N 0.941 115.495 114.554 -0.001 0.000 2.746 185 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 185 T C 1.596 176.296 174.700 -0.001 0.000 1.039 185 T CA 0.773 62.873 62.100 -0.001 0.000 1.142 185 T CB -0.088 68.779 68.868 -0.001 0.000 0.866 185 T HN 0.054 nan 8.240 nan 0.000 0.444 186 L N 0.654 121.876 121.223 -0.001 0.000 2.201 186 L HA 0.128 4.468 4.340 -0.000 0.000 0.212 186 L C 2.138 179.008 176.870 -0.000 0.000 1.105 186 L CA 1.240 56.079 54.840 -0.001 0.000 0.775 186 L CB -0.850 41.209 42.059 -0.001 0.000 0.913 186 L HN 0.295 nan 8.230 nan 0.000 0.440 187 L N -1.261 119.962 121.223 0.000 0.000 2.156 187 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 187 L C 2.175 179.045 176.870 0.001 0.000 1.095 187 L CA 1.101 55.941 54.840 0.001 0.000 0.770 187 L CB -0.424 41.635 42.059 0.001 0.000 0.914 187 L HN 0.377 nan 8.230 nan 0.000 0.439 188 N N -0.167 118.533 118.700 0.001 0.000 2.080 188 N HA -0.218 4.522 4.740 -0.000 0.000 0.189 188 N C 1.935 177.445 175.510 0.001 0.000 1.036 188 N CA 1.212 54.262 53.050 0.001 0.000 0.846 188 N CB 0.065 38.552 38.487 0.000 0.000 1.015 188 N HN 0.249 nan 8.380 nan 0.000 0.423 189 Q N -0.394 119.406 119.800 -0.000 0.000 2.124 189 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 189 Q C 1.543 177.543 176.000 -0.000 0.000 0.977 189 Q CA 1.233 57.036 55.803 -0.001 0.000 0.850 189 Q CB -0.167 28.570 28.738 -0.002 0.000 0.901 189 Q HN 0.426 nan 8.270 nan 0.000 0.429 190 N N 0.571 119.271 118.700 0.000 0.000 2.270 190 N HA -0.139 4.601 4.740 -0.000 0.000 0.181 190 N C 1.034 176.546 175.510 0.003 0.000 1.016 190 N CA 1.144 54.195 53.050 0.001 0.000 0.870 190 N CB 0.046 38.534 38.487 0.001 0.000 0.979 190 N HN 0.116 nan 8.380 nan 0.000 0.431 191 D N -0.011 120.391 120.400 0.003 0.000 2.084 191 D HA -0.077 4.563 4.640 -0.000 0.000 0.194 191 D C 1.802 178.105 176.300 0.005 0.000 0.990 191 D CA 1.483 55.485 54.000 0.004 0.000 0.826 191 D CB -0.658 40.144 40.800 0.004 0.000 0.971 191 D HN 0.345 nan 8.370 nan 0.000 0.453 192 A N 0.467 123.290 122.820 0.004 0.000 1.940 192 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 192 A C 2.170 179.758 177.584 0.005 0.000 1.176 192 A CA 1.173 53.213 52.037 0.005 0.000 0.631 192 A CB -0.771 18.231 19.000 0.002 0.000 0.814 192 A HN 0.248 nan 8.150 nan 0.000 0.446 193 L N -0.647 120.578 121.223 0.003 0.000 2.046 193 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 193 L C 2.340 179.216 176.870 0.009 0.000 1.077 193 L CA 1.618 56.459 54.840 0.002 0.000 0.747 193 L CB -0.415 41.644 42.059 -0.001 0.000 0.896 193 L HN 0.458 nan 8.230 nan 0.000 0.432 194 L N -0.202 121.027 121.223 0.010 0.000 2.017 194 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 194 L C 2.833 179.715 176.870 0.021 0.000 1.073 194 L CA 1.848 56.697 54.840 0.015 0.000 0.745 194 L CB -0.350 41.717 42.059 0.012 0.000 0.894 194 L HN 0.432 nan 8.230 nan 0.000 0.432 195 R N -0.786 119.724 120.500 0.018 0.000 2.189 195 R HA -0.157 4.183 4.340 -0.000 0.000 0.218 195 R C 2.194 178.512 176.300 0.030 0.000 1.074 195 R CA 0.834 56.947 56.100 0.021 0.000 0.991 195 R CB -0.406 29.903 30.300 0.016 0.000 0.883 195 R HN 0.284 nan 8.270 nan 0.000 0.457 196 R N 0.468 120.985 120.500 0.028 0.000 2.093 196 R HA -0.024 4.316 4.340 -0.000 0.000 0.224 196 R C 2.100 178.437 176.300 0.061 0.000 1.101 196 R CA 0.821 56.941 56.100 0.034 0.000 0.979 196 R CB -0.181 30.126 30.300 0.012 0.000 0.877 196 R HN 0.250 nan 8.270 nan 0.000 0.441 197 L N 1.510 122.765 121.223 0.052 0.000 2.027 197 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 197 L C 1.966 178.898 176.870 0.104 0.000 1.074 197 L CA 1.813 56.700 54.840 0.078 0.000 0.745 197 L CB -0.336 41.752 42.059 0.048 0.000 0.898 197 L HN 0.148 nan 8.230 nan 0.000 0.433 198 Q N -1.068 118.771 119.800 0.065 0.000 2.297 198 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 198 Q C 1.792 177.821 176.000 0.048 0.000 0.962 198 Q CA 0.808 56.640 55.803 0.049 0.000 0.879 198 Q CB 0.010 28.766 28.738 0.030 0.000 0.947 198 Q HN 0.526 nan 8.270 nan 0.000 0.462 199 E N 0.481 120.721 120.200 0.067 0.000 2.004 199 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 199 E C 1.699 178.348 176.600 0.081 0.000 0.985 199 E CA 0.797 57.233 56.400 0.061 0.000 0.832 199 E CB -0.798 28.942 29.700 0.066 0.000 0.787 199 E HN 0.280 nan 8.360 nan 0.000 0.466 200 Y N 2.775 123.075 120.300 -0.000 0.000 2.024 200 Y HA -0.326 4.224 4.550 -0.000 0.000 0.257 200 Y C 1.862 177.762 175.900 -0.000 0.000 1.233 200 Y CA 2.792 60.892 58.100 -0.000 0.000 1.087 200 Y CB -0.674 37.786 38.460 -0.000 0.000 0.905 200 Y HN 0.187 nan 8.280 nan 0.000 0.503 201 Q N 1.007 120.754 119.800 -0.089 0.000 2.294 201 Q HA 0.120 4.460 4.340 -0.000 0.000 0.207 201 Q C 0.236 176.154 176.000 -0.136 0.000 0.887 201 Q CA 0.554 56.243 55.803 -0.190 0.000 0.987 201 Q CB -0.256 28.476 28.738 -0.010 0.000 1.101 201 Q HN 0.286 nan 8.270 nan 0.000 0.447 202 S N 0.000 115.610 115.700 -0.149 0.000 2.498 202 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 202 S CA 0.000 58.147 58.200 -0.089 0.000 1.107 202 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517