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 3f7i_1_B DATA FIRST_RESID 78 DATA SEQUENCE GPAFPGMGSE ELRLASFYDW PLTAEVPPEL LAAAGFFHTG HQDKVRCFFC DATA SEQUENCE YGGLQSWKRG DDPWTEHAKW FPGCQFLLRS KGQEYINNIH LTH 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 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 78 G C 0.000 174.590 174.900 -0.517 0.000 0.946 78 G CA 0.000 44.961 45.100 -0.232 0.000 0.502 79 P HA 0.378 nan 4.420 nan 0.000 0.267 79 P C 0.879 177.907 177.300 -0.454 0.000 1.205 79 P CA 0.496 63.041 63.100 -0.925 0.000 0.765 79 P CB 1.444 32.827 31.700 -0.529 0.000 0.828 80 A N 3.289 125.870 122.820 -0.399 0.000 1.898 80 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 80 A C 0.766 178.036 177.584 -0.525 0.000 1.181 80 A CA 1.060 52.857 52.037 -0.401 0.000 0.620 80 A CB -0.753 18.102 19.000 -0.243 0.000 0.819 80 A HN 0.545 nan 8.150 nan 0.000 0.442 81 F N -1.246 118.752 119.950 0.079 0.000 2.660 81 F HA 0.342 4.869 4.527 -0.000 0.000 0.352 81 F C -2.005 173.847 175.800 0.086 0.000 1.257 81 F CA -1.790 56.258 58.000 0.081 0.000 1.200 81 F CB 1.526 40.584 39.000 0.097 0.000 1.473 81 F HN 0.036 nan 8.300 nan 0.000 0.561 82 P HA -0.171 nan 4.420 nan 0.000 0.216 82 P C 1.949 179.293 177.300 0.074 0.000 1.153 82 P CA 1.602 64.782 63.100 0.133 0.000 0.858 82 P CB 0.223 31.953 31.700 0.049 0.000 0.789 83 G N -0.849 107.965 108.800 0.023 0.000 2.462 83 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 83 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 83 G C 1.236 176.048 174.900 -0.148 0.000 1.121 83 G CA 0.602 45.668 45.100 -0.057 0.000 0.758 83 G HN 0.169 nan 8.290 nan 0.000 0.559 84 M N 1.725 121.216 119.600 -0.182 0.000 2.568 84 M HA 0.161 4.641 4.480 -0.000 0.000 0.226 84 M C 2.346 178.313 176.300 -0.555 0.000 1.148 84 M CA -0.067 55.030 55.300 -0.338 0.000 1.007 84 M CB -0.262 31.992 32.600 -0.576 0.000 1.651 84 M HN 0.225 nan 8.290 nan 0.000 0.488 85 G N -0.145 108.295 108.800 -0.600 0.000 2.509 85 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 85 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 85 G C 0.821 175.348 174.900 -0.622 0.000 1.124 85 G CA 0.221 44.688 45.100 -1.056 0.000 0.776 85 G HN 0.493 nan 8.290 nan 0.000 0.547 86 S N 0.188 115.669 115.700 -0.364 0.000 2.455 86 S HA 0.134 4.604 4.470 -0.000 0.000 0.278 86 S C 1.247 175.723 174.600 -0.206 0.000 1.216 86 S CA -0.135 57.934 58.200 -0.219 0.000 1.055 86 S CB 1.119 64.233 63.200 -0.143 0.000 0.939 86 S HN 0.487 nan 8.310 nan 0.000 0.494 87 E N 3.166 123.277 120.200 -0.147 0.000 2.118 87 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 87 E C 1.552 178.128 176.600 -0.040 0.000 0.992 87 E CA 1.440 57.793 56.400 -0.079 0.000 0.804 87 E CB -0.065 29.624 29.700 -0.019 0.000 0.741 87 E HN 0.855 nan 8.360 nan 0.000 0.458 88 E N 0.324 120.499 120.200 -0.042 0.000 2.077 88 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 88 E C 1.929 178.517 176.600 -0.020 0.000 0.989 88 E CA 0.834 57.220 56.400 -0.023 0.000 0.800 88 E CB -0.258 29.427 29.700 -0.026 0.000 0.746 88 E HN 0.264 nan 8.360 nan 0.000 0.452 89 L N 0.585 121.776 121.223 -0.054 0.000 2.093 89 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 89 L C 2.181 179.027 176.870 -0.040 0.000 1.085 89 L CA 1.577 56.378 54.840 -0.065 0.000 0.755 89 L CB -0.251 41.737 42.059 -0.118 0.000 0.904 89 L HN 0.044 nan 8.230 nan 0.000 0.435 90 R N -1.156 119.326 120.500 -0.031 0.000 2.091 90 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 90 R C 2.126 178.569 176.300 0.238 0.000 1.136 90 R CA 1.598 57.752 56.100 0.090 0.000 0.959 90 R CB -0.797 29.575 30.300 0.120 0.000 0.856 90 R HN 0.273 nan 8.270 nan 0.000 0.437 91 L N 0.920 122.250 121.223 0.178 0.000 2.046 91 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 91 L C 2.288 179.303 176.870 0.242 0.000 1.077 91 L CA 1.787 56.756 54.840 0.214 0.000 0.747 91 L CB -0.719 41.372 42.059 0.052 0.000 0.896 91 L HN 0.129 nan 8.230 nan 0.000 0.432 92 A N -0.911 121.993 122.820 0.141 0.000 1.978 92 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 92 A C 2.474 180.191 177.584 0.221 0.000 1.170 92 A CA 2.010 54.128 52.037 0.134 0.000 0.636 92 A CB -1.135 17.892 19.000 0.046 0.000 0.810 92 A HN 0.669 nan 8.150 nan 0.000 0.448 93 S N -1.083 114.713 115.700 0.159 0.000 2.442 93 S HA -0.098 4.372 4.470 -0.000 0.000 0.236 93 S C 1.195 175.839 174.600 0.074 0.000 1.007 93 S CA 1.130 59.399 58.200 0.115 0.000 0.965 93 S CB -0.746 62.441 63.200 -0.021 0.000 0.773 93 S HN 0.399 nan 8.310 nan 0.000 0.504 94 F N 1.994 122.023 119.950 0.133 0.000 2.731 94 F HA 0.237 4.764 4.527 0.000 0.000 0.304 94 F C 1.687 177.500 175.800 0.021 0.000 1.133 94 F CA -0.829 57.157 58.000 -0.023 0.000 1.380 94 F CB -0.893 37.947 39.000 -0.267 0.000 1.079 94 F HN 0.381 nan 8.300 nan 0.000 0.550 95 Y N 0.443 120.849 120.300 0.177 0.000 2.241 95 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 95 Y C 1.278 177.260 175.900 0.137 0.000 1.166 95 Y CA 1.376 59.552 58.100 0.126 0.000 1.203 95 Y CB -0.774 37.733 38.460 0.079 0.000 0.977 95 Y HN 0.190 nan 8.280 nan 0.000 0.529 96 D N -1.327 118.664 120.400 -0.681 0.000 2.593 96 D HA -0.049 4.591 4.640 -0.000 0.000 0.241 96 D C -0.115 176.094 176.300 -0.152 0.000 1.257 96 D CA -0.693 53.027 54.000 -0.467 0.000 0.828 96 D CB -1.187 39.158 40.800 -0.758 0.000 1.049 96 D HN 0.576 nan 8.370 nan 0.000 0.490 97 W N 2.510 123.606 121.300 -0.340 0.000 2.295 97 W HA 0.132 4.792 4.660 0.000 0.000 0.335 97 W C -2.217 174.181 176.519 -0.202 0.000 1.351 97 W CA -1.193 55.925 57.345 -0.379 0.000 1.273 97 W CB 0.601 29.967 29.460 -0.156 0.000 1.214 97 W HN -0.073 nan 8.180 nan 0.000 0.563 98 P HA -0.090 nan 4.420 nan 0.000 0.266 98 P C 0.752 177.840 177.300 -0.353 0.000 1.195 98 P CA 0.413 63.260 63.100 -0.421 0.000 0.768 98 P CB 0.567 31.981 31.700 -0.476 0.000 0.838 99 L N 1.456 122.571 121.223 -0.180 0.000 2.465 99 L HA -0.078 4.262 4.340 -0.000 0.000 0.224 99 L C 1.841 178.643 176.870 -0.114 0.000 1.145 99 L CA 1.469 56.245 54.840 -0.106 0.000 0.834 99 L CB -1.082 40.943 42.059 -0.057 0.000 0.944 99 L HN 0.488 nan 8.230 nan 0.000 0.451 100 T N -2.989 111.469 114.554 -0.159 0.000 3.100 100 T HA 0.271 4.621 4.350 -0.000 0.000 0.253 100 T C 0.974 175.580 174.700 -0.157 0.000 1.118 100 T CA 0.196 62.217 62.100 -0.131 0.000 1.058 100 T CB -0.036 68.760 68.868 -0.120 0.000 0.953 100 T HN 0.196 nan 8.240 nan 0.000 0.515 101 A N 1.422 124.076 122.820 -0.278 0.000 2.406 101 A HA 0.377 4.697 4.320 -0.000 0.000 0.243 101 A C 0.843 178.410 177.584 -0.029 0.000 1.082 101 A CA -0.376 51.490 52.037 -0.286 0.000 0.786 101 A CB 0.285 18.784 19.000 -0.834 0.000 1.029 101 A HN 0.511 nan 8.150 nan 0.000 0.495 102 E N -0.447 119.803 120.200 0.083 0.000 2.601 102 E HA 0.257 4.607 4.350 -0.000 0.000 0.219 102 E C -1.073 175.621 176.600 0.156 0.000 0.964 102 E CA 0.081 56.549 56.400 0.115 0.000 1.050 102 E CB 1.056 30.818 29.700 0.104 0.000 1.068 102 E HN 0.342 nan 8.360 nan 0.000 0.496 103 V N 3.161 123.204 119.914 0.214 0.000 2.638 103 V HA 0.309 4.429 4.120 -0.000 0.000 0.306 103 V C -2.476 173.608 176.094 -0.017 0.000 1.052 103 V CA -2.117 60.234 62.300 0.085 0.000 0.885 103 V CB 2.134 33.969 31.823 0.020 0.000 0.999 103 V HN -0.011 nan 8.190 nan 0.000 0.424 104 P HA 0.282 nan 4.420 nan 0.000 0.280 104 P C -2.438 174.441 177.300 -0.702 0.000 1.244 104 P CA -1.722 61.199 63.100 -0.299 0.000 0.784 104 P CB 1.027 32.611 31.700 -0.194 0.000 0.913 105 P HA -0.234 nan 4.420 nan 0.000 0.216 105 P C 1.596 178.287 177.300 -1.015 0.000 1.154 105 P CA 1.518 63.633 63.100 -1.641 0.000 0.865 105 P CB -0.005 30.945 31.700 -1.249 0.000 0.789 106 E N -0.136 119.730 120.200 -0.557 0.000 2.070 106 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 106 E C 1.950 178.380 176.600 -0.284 0.000 1.004 106 E CA 1.373 57.578 56.400 -0.326 0.000 0.805 106 E CB -0.762 28.820 29.700 -0.195 0.000 0.744 106 E HN 0.215 nan 8.360 nan 0.000 0.451 107 L N 0.157 121.203 121.223 -0.295 0.000 2.093 107 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 107 L C 2.781 179.489 176.870 -0.270 0.000 1.085 107 L CA 0.590 55.303 54.840 -0.212 0.000 0.755 107 L CB -0.367 41.598 42.059 -0.158 0.000 0.904 107 L HN 0.138 nan 8.230 nan 0.000 0.435 108 L N -0.289 120.660 121.223 -0.456 0.000 2.017 108 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 108 L C 2.891 179.693 176.870 -0.114 0.000 1.073 108 L CA 1.299 55.916 54.840 -0.372 0.000 0.745 108 L CB -0.697 40.906 42.059 -0.760 0.000 0.894 108 L HN 0.218 nan 8.230 nan 0.000 0.432 109 A N -0.084 122.608 122.820 -0.214 0.000 1.902 109 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 109 A C 2.488 180.064 177.584 -0.013 0.000 1.181 109 A CA 1.744 53.784 52.037 0.004 0.000 0.623 109 A CB -0.785 18.207 19.000 -0.012 0.000 0.818 109 A HN 0.411 nan 8.150 nan 0.000 0.443 110 A N -0.554 122.228 122.820 -0.062 0.000 2.019 110 A HA 0.250 4.570 4.320 -0.000 0.000 0.219 110 A C 2.082 179.620 177.584 -0.077 0.000 1.164 110 A CA 1.667 53.713 52.037 0.014 0.000 0.644 110 A CB -0.606 18.422 19.000 0.046 0.000 0.805 110 A HN 1.120 nan 8.150 nan 0.000 0.449 111 A N -1.899 120.664 122.820 -0.429 0.000 2.337 111 A HA 0.457 4.777 4.320 -0.000 0.000 0.227 111 A C 1.575 178.837 177.584 -0.538 0.000 1.259 111 A CA 0.980 52.297 52.037 -1.201 0.000 0.870 111 A CB -0.885 17.434 19.000 -1.135 0.000 0.927 111 A HN 1.784 nan 8.150 nan 0.000 0.497 112 G N -1.713 107.037 108.800 -0.083 0.000 2.175 112 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 112 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 112 G C -0.097 174.806 174.900 0.004 0.000 0.982 112 G CA 0.074 45.184 45.100 0.016 0.000 0.641 112 G HN 0.316 nan 8.290 nan 0.000 0.527 113 F N 0.948 120.992 119.950 0.157 0.000 2.385 113 F HA 0.737 5.264 4.527 0.000 0.000 0.336 113 F C 0.595 176.531 175.800 0.225 0.000 1.100 113 F CA -1.242 56.827 58.000 0.116 0.000 1.116 113 F CB 0.897 39.917 39.000 0.034 0.000 1.166 113 F HN 0.223 nan 8.300 nan 0.000 0.511 114 F N -0.458 119.604 119.950 0.187 0.000 2.603 114 F HA 0.474 5.001 4.527 -0.000 0.000 0.317 114 F C -0.663 174.940 175.800 -0.328 0.000 1.066 114 F CA -1.191 56.737 58.000 -0.120 0.000 0.941 114 F CB 1.034 39.943 39.000 -0.152 0.000 1.291 114 F HN 0.527 nan 8.300 nan 0.000 0.472 115 H N 1.324 119.875 119.070 -0.865 0.000 2.646 115 H HA 0.152 4.708 4.556 0.000 0.000 0.325 115 H C 0.737 175.873 175.328 -0.320 0.000 1.075 115 H CA 0.445 56.085 56.048 -0.680 0.000 1.421 115 H CB 1.901 31.129 29.762 -0.889 0.000 1.461 115 H HN 0.989 nan 8.280 nan 0.000 0.525 116 T N 0.920 115.146 114.554 -0.547 0.000 3.088 116 T HA 0.115 4.465 4.350 -0.000 0.000 0.259 116 T C 1.419 175.827 174.700 -0.487 0.000 1.122 116 T CA 0.540 62.407 62.100 -0.389 0.000 1.095 116 T CB 0.141 68.880 68.868 -0.215 0.000 0.930 116 T HN 0.859 nan 8.240 nan 0.000 0.508 117 G N 0.925 109.044 108.800 -1.135 0.000 2.159 117 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.227 117 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.227 117 G C -0.177 174.223 174.900 -0.833 0.000 0.986 117 G CA -0.050 44.486 45.100 -0.940 0.000 0.651 117 G HN 0.730 nan 8.290 nan 0.000 0.523 118 H N 0.144 119.014 119.070 -0.334 0.000 2.744 118 H HA 0.493 5.049 4.556 0.000 0.000 0.339 118 H C 0.884 176.208 175.328 -0.008 0.000 1.004 118 H CA -0.021 55.962 56.048 -0.108 0.000 1.257 118 H CB 1.650 31.352 29.762 -0.099 0.000 1.552 118 H HN 0.335 nan 8.280 nan 0.000 0.522 119 Q N 0.929 120.789 119.800 0.100 0.000 1.473 119 Q HA -0.263 4.077 4.340 -0.000 0.000 0.398 119 Q C 0.430 176.446 176.000 0.026 0.000 0.949 119 Q CA 1.947 57.765 55.803 0.025 0.000 0.671 119 Q CB -0.656 28.087 28.738 0.008 0.000 4.486 119 Q HN 0.911 nan 8.270 nan 0.000 0.628 120 D N 0.127 120.485 120.400 -0.070 0.000 2.587 120 D HA 0.160 4.800 4.640 -0.000 0.000 0.233 120 D C -0.777 175.718 176.300 0.326 0.000 1.213 120 D CA -0.119 53.784 54.000 -0.163 0.000 0.827 120 D CB -0.149 40.377 40.800 -0.456 0.000 1.006 120 D HN 0.276 nan 8.370 nan 0.000 0.490 121 K N 0.437 121.003 120.400 0.276 0.000 2.368 121 K HA 0.340 4.660 4.320 -0.000 0.000 0.282 121 K C 0.215 176.950 176.600 0.225 0.000 1.035 121 K CA -0.453 55.955 56.287 0.201 0.000 0.973 121 K CB 1.768 34.301 32.500 0.056 0.000 0.957 121 K HN 0.144 nan 8.250 nan 0.000 0.474 122 V N 0.193 120.198 119.914 0.152 0.000 3.001 122 V HA 0.646 4.766 4.120 -0.000 0.000 0.314 122 V C -0.709 175.266 176.094 -0.200 0.000 1.099 122 V CA -1.171 61.096 62.300 -0.056 0.000 0.989 122 V CB 2.066 33.920 31.823 0.053 0.000 1.040 122 V HN 0.720 nan 8.190 nan 0.000 0.434 123 R N 1.044 121.260 120.500 -0.473 0.000 2.744 123 R HA 0.613 4.953 4.340 -0.000 0.000 0.279 123 R C -1.136 175.124 176.300 -0.066 0.000 0.977 123 R CA -0.464 55.428 56.100 -0.348 0.000 0.906 123 R CB 1.968 31.900 30.300 -0.614 0.000 1.197 123 R HN 1.010 nan 8.270 nan 0.000 0.463 124 C N 4.023 123.384 119.300 0.102 0.000 2.585 124 C HA 0.154 4.614 4.460 -0.000 0.000 0.406 124 C C 2.009 177.175 174.990 0.294 0.000 1.312 124 C CA -0.566 58.489 59.018 0.062 0.000 1.924 124 C CB -1.087 26.581 27.740 -0.119 0.000 2.578 124 C HN 0.926 nan 8.230 nan 0.000 0.580 125 F N 4.290 124.438 119.950 0.330 0.000 2.269 125 F HA 0.028 4.555 4.527 0.000 0.000 0.301 125 F C 1.332 177.321 175.800 0.315 0.000 1.082 125 F CA 1.204 59.462 58.000 0.429 0.000 1.360 125 F CB -0.821 38.273 39.000 0.157 0.000 1.041 125 F HN 0.586 nan 8.300 nan 0.000 0.512 126 F N 1.238 120.622 119.950 -0.943 0.000 2.222 126 F HA 0.013 4.540 4.527 0.000 0.000 0.285 126 F C 2.550 178.235 175.800 -0.192 0.000 1.068 126 F CA 1.258 58.829 58.000 -0.715 0.000 1.265 126 F CB -0.607 37.882 39.000 -0.850 0.000 1.087 126 F HN 0.194 nan 8.300 nan 0.000 0.511 127 C N -1.788 117.613 119.300 0.168 0.000 2.696 127 C HA 0.218 4.678 4.460 -0.000 0.000 0.264 127 C C 1.509 176.579 174.990 0.134 0.000 1.288 127 C CA 0.176 59.297 59.018 0.172 0.000 1.717 127 C CB -1.652 26.230 27.740 0.237 0.000 1.893 127 C HN 0.731 nan 8.230 nan 0.000 0.577 128 Y N 0.914 121.203 120.300 -0.019 0.000 4.779 128 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 128 Y C 1.064 176.895 175.900 -0.115 0.000 0.973 128 Y CA 0.859 58.978 58.100 0.032 0.000 1.792 128 Y CB -1.537 36.901 38.460 -0.038 0.000 1.120 128 Y HN 0.565 nan 8.280 nan 0.000 0.450 129 G N 1.671 110.223 108.800 -0.414 0.000 2.225 129 G HA2 0.369 4.329 3.960 -0.000 0.000 0.245 129 G HA3 0.369 4.329 3.960 -0.000 0.000 0.245 129 G C 0.588 175.145 174.900 -0.570 0.000 1.249 129 G CA 0.345 44.714 45.100 -1.218 0.000 0.919 129 G HN 0.955 nan 8.290 nan 0.000 0.486 130 G N 0.953 109.650 108.800 -0.171 0.000 2.379 130 G HA2 0.607 4.567 3.960 -0.000 0.000 0.327 130 G HA3 0.607 4.567 3.960 -0.000 0.000 0.327 130 G C -0.614 174.332 174.900 0.077 0.000 1.145 130 G CA -0.686 44.385 45.100 -0.048 0.000 0.905 130 G HN 0.642 nan 8.290 nan 0.000 0.466 131 L N 1.092 122.302 121.223 -0.023 0.000 2.422 131 L HA 0.611 4.951 4.340 -0.000 0.000 0.264 131 L C -0.084 176.701 176.870 -0.141 0.000 0.984 131 L CA -0.850 53.854 54.840 -0.227 0.000 0.819 131 L CB 2.556 44.351 42.059 -0.440 0.000 1.330 131 L HN 0.841 nan 8.230 nan 0.000 0.410 132 Q N -0.274 119.339 119.800 -0.312 0.000 2.857 132 Q HA 0.560 4.900 4.340 -0.000 0.000 0.319 132 Q C -0.580 175.241 176.000 -0.298 0.000 0.963 132 Q CA -0.852 54.870 55.803 -0.136 0.000 0.770 132 Q CB 1.868 30.576 28.738 -0.050 0.000 1.492 132 Q HN 0.431 nan 8.270 nan 0.000 0.493 133 S N -0.771 114.873 115.700 -0.092 0.000 3.631 133 S HA -0.162 4.308 4.470 -0.000 0.000 0.366 133 S C -1.012 173.532 174.600 -0.093 0.000 0.993 133 S CA 0.770 58.917 58.200 -0.088 0.000 1.167 133 S CB -1.671 61.453 63.200 -0.126 0.000 0.909 133 S HN 0.457 nan 8.310 nan 0.000 0.478 134 W N 2.088 123.381 121.300 -0.012 0.000 2.251 134 W HA 0.390 5.050 4.660 0.000 0.000 0.327 134 W C 0.853 177.388 176.519 0.028 0.000 1.361 134 W CA -0.098 57.267 57.345 0.034 0.000 1.234 134 W CB 0.434 29.962 29.460 0.114 0.000 1.212 134 W HN 0.002 nan 8.180 nan 0.000 0.557 135 K N 2.991 123.532 120.400 0.234 0.000 2.208 135 K HA 0.327 4.647 4.320 -0.000 0.000 0.247 135 K C -0.063 176.640 176.600 0.171 0.000 0.953 135 K CA -1.490 54.887 56.287 0.149 0.000 0.837 135 K CB 1.531 34.081 32.500 0.083 0.000 1.131 135 K HN 0.479 nan 8.250 nan 0.000 0.431 136 R N 0.154 120.725 120.500 0.119 0.000 2.494 136 R HA -0.061 4.279 4.340 -0.000 0.000 0.291 136 R C 0.701 177.066 176.300 0.108 0.000 0.953 136 R CA 1.906 58.068 56.100 0.104 0.000 1.098 136 R CB -0.311 30.030 30.300 0.069 0.000 0.911 136 R HN 0.906 nan 8.270 nan 0.000 0.407 137 G N 3.024 111.894 108.800 0.116 0.000 2.217 137 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.246 137 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.246 137 G C -0.347 174.647 174.900 0.156 0.000 0.990 137 G CA 0.188 45.357 45.100 0.114 0.000 0.627 137 G HN 0.699 nan 8.290 nan 0.000 0.522 138 D N 1.181 121.708 120.400 0.211 0.000 2.458 138 D HA 0.422 5.062 4.640 -0.000 0.000 0.243 138 D C 0.089 176.580 176.300 0.317 0.000 1.146 138 D CA 0.454 54.632 54.000 0.297 0.000 0.877 138 D CB 1.140 42.214 40.800 0.457 0.000 1.176 138 D HN 0.367 nan 8.370 nan 0.000 0.461 139 D N 2.305 122.902 120.400 0.328 0.000 2.392 139 D HA 0.245 4.885 4.640 -0.000 0.000 0.228 139 D C -1.866 174.703 176.300 0.449 0.000 1.074 139 D CA -2.027 52.170 54.000 0.328 0.000 0.838 139 D CB 1.593 42.575 40.800 0.305 0.000 1.067 139 D HN -0.066 nan 8.370 nan 0.000 0.511 140 P HA -0.147 nan 4.420 nan 0.000 0.216 140 P C 0.868 178.542 177.300 0.625 0.000 1.154 140 P CA 1.276 64.662 63.100 0.477 0.000 0.865 140 P CB 0.060 31.831 31.700 0.119 0.000 0.789 141 W N -0.634 120.957 121.300 0.486 0.000 2.358 141 W HA -0.150 4.510 4.660 0.000 0.000 0.303 141 W C 2.491 179.327 176.519 0.529 0.000 1.208 141 W CA 1.373 58.993 57.345 0.458 0.000 1.274 141 W CB -1.237 28.380 29.460 0.261 0.000 1.138 141 W HN -0.092 nan 8.180 nan 0.000 0.515 142 T N 0.081 115.047 114.554 0.687 0.000 2.708 142 T HA -0.195 4.155 4.350 -0.000 0.000 0.266 142 T C 1.458 176.373 174.700 0.359 0.000 1.037 142 T CA 1.492 63.853 62.100 0.435 0.000 1.146 142 T CB -0.311 68.739 68.868 0.304 0.000 0.865 142 T HN 0.058 nan 8.240 nan 0.000 0.435 143 E N 0.543 121.020 120.200 0.461 0.000 2.106 143 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 143 E C 1.959 178.916 176.600 0.596 0.000 0.984 143 E CA 1.033 57.699 56.400 0.444 0.000 0.806 143 E CB -0.480 29.471 29.700 0.419 0.000 0.750 143 E HN 0.686 nan 8.360 nan 0.000 0.458 144 H N 0.312 119.814 119.070 0.719 0.000 2.319 144 H HA -0.121 4.435 4.556 0.000 0.000 0.299 144 H C 1.996 177.659 175.328 0.558 0.000 1.092 144 H CA 1.553 58.088 56.048 0.812 0.000 1.302 144 H CB 0.226 30.413 29.762 0.709 0.000 1.373 144 H HN 0.201 nan 8.280 nan 0.000 0.497 145 A N 0.702 123.881 122.820 0.599 0.000 1.897 145 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 145 A C 2.200 179.898 177.584 0.190 0.000 1.181 145 A CA 1.306 53.570 52.037 0.377 0.000 0.620 145 A CB -0.267 18.917 19.000 0.305 0.000 0.821 145 A HN 0.365 nan 8.150 nan 0.000 0.443 146 K N -1.436 118.905 120.400 -0.097 0.000 2.044 146 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 146 K C 1.741 178.025 176.600 -0.527 0.000 1.049 146 K CA 2.077 58.005 56.287 -0.599 0.000 0.927 146 K CB -0.262 31.723 32.500 -0.857 0.000 0.713 146 K HN 0.766 nan 8.250 nan 0.000 0.443 147 W N -1.219 119.944 121.300 -0.228 0.000 2.762 147 W HA 0.135 4.795 4.660 -0.000 0.000 0.265 147 W C 0.254 176.417 176.519 -0.592 0.000 1.263 147 W CA -0.441 56.550 57.345 -0.590 0.000 1.411 147 W CB 0.474 29.250 29.460 -1.141 0.000 1.065 147 W HN -0.124 nan 8.180 nan 0.000 0.609 148 F N 0.759 121.008 119.950 0.500 0.000 2.577 148 F HA 0.338 4.865 4.527 -0.000 0.000 0.342 148 F C -1.780 174.224 175.800 0.342 0.000 1.479 148 F CA -2.958 55.297 58.000 0.425 0.000 1.110 148 F CB -0.222 39.082 39.000 0.507 0.000 1.306 148 F HN -0.260 nan 8.300 nan 0.000 0.554 149 P HA -0.060 nan 4.420 nan 0.000 0.225 149 P C 1.529 178.914 177.300 0.143 0.000 1.148 149 P CA 1.051 64.262 63.100 0.185 0.000 0.779 149 P CB 0.311 31.970 31.700 -0.068 0.000 0.780 150 G N -0.627 108.286 108.800 0.189 0.000 2.985 150 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.209 150 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.209 150 G C 0.365 175.369 174.900 0.172 0.000 1.165 150 G CA -0.175 45.015 45.100 0.150 0.000 0.776 150 G HN 0.382 nan 8.290 nan 0.000 0.541 151 C N 1.209 120.649 119.300 0.233 0.000 2.648 151 C HA 0.235 4.695 4.460 -0.000 0.000 0.415 151 C C 1.978 177.005 174.990 0.061 0.000 1.366 151 C CA -0.148 59.001 59.018 0.218 0.000 1.756 151 C CB -0.062 27.868 27.740 0.315 0.000 2.549 151 C HN 0.651 nan 8.230 nan 0.000 0.597 152 Q N 3.254 123.043 119.800 -0.019 0.000 2.172 152 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 152 Q C 1.571 177.360 176.000 -0.352 0.000 0.964 152 Q CA 1.441 57.122 55.803 -0.204 0.000 0.855 152 Q CB -0.100 28.499 28.738 -0.232 0.000 0.918 152 Q HN 0.963 nan 8.270 nan 0.000 0.444 153 F N 1.423 120.988 119.950 -0.641 0.000 2.102 153 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 153 F C 1.872 177.586 175.800 -0.143 0.000 1.105 153 F CA 1.046 58.809 58.000 -0.395 0.000 1.239 153 F CB -0.328 38.486 39.000 -0.310 0.000 0.991 153 F HN 0.066 nan 8.300 nan 0.000 0.474 154 L N 0.224 121.316 121.223 -0.217 0.000 2.012 154 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 154 L C 2.250 178.951 176.870 -0.282 0.000 1.073 154 L CA 1.914 56.606 54.840 -0.247 0.000 0.748 154 L CB -1.268 40.705 42.059 -0.144 0.000 0.891 154 L HN 0.333 nan 8.230 nan 0.000 0.431 155 L N -0.313 120.799 121.223 -0.184 0.000 2.012 155 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 155 L C 2.718 179.459 176.870 -0.215 0.000 1.073 155 L CA 2.022 56.769 54.840 -0.154 0.000 0.748 155 L CB -0.765 41.238 42.059 -0.093 0.000 0.891 155 L HN 0.328 nan 8.230 nan 0.000 0.431 156 R N -0.860 119.492 120.500 -0.247 0.000 2.115 156 R HA -0.053 4.287 4.340 -0.000 0.000 0.230 156 R C 2.239 178.350 176.300 -0.314 0.000 1.111 156 R CA 1.723 57.684 56.100 -0.232 0.000 0.976 156 R CB -0.474 29.714 30.300 -0.186 0.000 0.870 156 R HN 0.474 nan 8.270 nan 0.000 0.445 157 S N -0.190 115.215 115.700 -0.491 0.000 2.395 157 S HA 0.060 4.530 4.470 -0.000 0.000 0.225 157 S C 1.252 175.453 174.600 -0.666 0.000 1.027 157 S CA 0.897 58.724 58.200 -0.622 0.000 0.965 157 S CB 0.127 62.771 63.200 -0.926 0.000 0.812 157 S HN 0.190 nan 8.310 nan 0.000 0.482 158 K N 0.001 120.008 120.400 -0.656 0.000 2.435 158 K HA 0.344 4.664 4.320 -0.000 0.000 0.199 158 K C 0.883 177.276 176.600 -0.346 0.000 1.153 158 K CA 0.616 56.493 56.287 -0.684 0.000 0.974 158 K CB 0.576 32.460 32.500 -1.027 0.000 0.997 158 K HN 0.372 nan 8.250 nan 0.000 0.547 159 G N 1.903 110.567 108.800 -0.227 0.000 2.730 159 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.686 159 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.686 159 G C 0.257 175.139 174.900 -0.030 0.000 1.343 159 G CA 0.061 45.094 45.100 -0.112 0.000 0.826 159 G HN 0.109 nan 8.290 nan 0.000 0.582 160 Q N -0.200 119.588 119.800 -0.021 0.000 2.119 160 Q HA -0.001 4.339 4.340 -0.000 0.000 0.201 160 Q C 2.396 178.409 176.000 0.021 0.000 0.972 160 Q CA 2.530 58.333 55.803 -0.000 0.000 0.847 160 Q CB -0.233 28.497 28.738 -0.015 0.000 0.903 160 Q HN 0.783 nan 8.270 nan 0.000 0.433 161 E N -1.260 118.953 120.200 0.021 0.000 2.085 161 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 161 E C 1.740 178.368 176.600 0.047 0.000 0.994 161 E CA 1.256 57.670 56.400 0.023 0.000 0.801 161 E CB -0.310 29.400 29.700 0.017 0.000 0.743 161 E HN 0.564 nan 8.360 nan 0.000 0.453 162 Y N 1.067 121.334 120.300 -0.055 0.000 2.128 162 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 162 Y C 1.951 177.840 175.900 -0.019 0.000 1.154 162 Y CA 2.021 60.091 58.100 -0.051 0.000 1.149 162 Y CB -0.174 38.227 38.460 -0.098 0.000 0.976 162 Y HN 0.032 nan 8.280 nan 0.000 0.505 163 I N 0.285 120.916 120.570 0.102 0.000 2.142 163 I HA -0.349 3.821 4.170 -0.000 0.000 0.240 163 I C 1.955 178.081 176.117 0.016 0.000 1.078 163 I CA 1.556 62.892 61.300 0.060 0.000 1.343 163 I CB -0.600 37.458 38.000 0.098 0.000 1.046 163 I HN 0.262 nan 8.210 nan 0.000 0.405 164 N N 1.082 119.777 118.700 -0.008 0.000 2.069 164 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 164 N C 1.629 177.128 175.510 -0.019 0.000 1.031 164 N CA 1.585 54.626 53.050 -0.014 0.000 0.852 164 N CB -0.779 37.696 38.487 -0.021 0.000 1.018 164 N HN 0.327 nan 8.380 nan 0.000 0.423 165 N N 0.716 119.379 118.700 -0.062 0.000 2.104 165 N HA -0.046 4.694 4.740 -0.000 0.000 0.190 165 N C 1.573 177.011 175.510 -0.121 0.000 1.024 165 N CA 0.915 53.917 53.050 -0.080 0.000 0.853 165 N CB -0.201 38.229 38.487 -0.094 0.000 1.008 165 N HN 0.242 nan 8.380 nan 0.000 0.424 166 I N -0.292 120.135 120.570 -0.238 0.000 2.226 166 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 166 I C 1.869 177.669 176.117 -0.528 0.000 1.100 166 I CA 1.096 62.144 61.300 -0.420 0.000 1.374 166 I CB -0.377 37.305 38.000 -0.529 0.000 1.057 166 I HN 0.390 nan 8.210 nan 0.000 0.413 167 H N 0.039 118.925 119.070 -0.306 0.000 2.462 167 H HA 0.010 4.566 4.556 -0.000 0.000 0.292 167 H C 2.295 177.556 175.328 -0.111 0.000 1.049 167 H CA 1.043 56.956 56.048 -0.225 0.000 1.334 167 H CB 0.309 29.973 29.762 -0.164 0.000 1.404 167 H HN 0.347 nan 8.280 nan 0.000 0.544 168 L N 0.332 121.566 121.223 0.017 0.000 2.162 168 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 168 L C 2.809 179.699 176.870 0.033 0.000 1.086 168 L CA 1.351 56.203 54.840 0.020 0.000 0.778 168 L CB -0.298 41.766 42.059 0.008 0.000 0.928 168 L HN 0.301 nan 8.230 nan 0.000 0.446 169 T N -3.622 110.970 114.554 0.063 0.000 2.904 169 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 169 T C 0.924 175.699 174.700 0.124 0.000 1.059 169 T CA 0.507 62.668 62.100 0.100 0.000 1.137 169 T CB -0.399 68.545 68.868 0.127 0.000 0.879 169 T HN 0.160 nan 8.240 nan 0.000 0.467 170 H N 0.000 118.999 119.070 -0.118 0.000 2.539 170 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 170 H CA 0.000 55.967 56.048 -0.136 0.000 1.023 170 H CB 0.000 29.628 29.762 -0.224 0.000 1.292 170 H HN 0.000 nan 8.280 nan 0.000 0.496