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 2cq3_1_A DATA FIRST_RESID 106 DATA SEQUENCE GSSGSSGNSE SKSTPKRLHV SNIPFRFRDP DLRQMFGQFG KILDVEIIFN DATA SEQUENCE ERGSKGFGFV TFENSADADR AREKLHGTVV EGRKIEVNNA TARVMTNSGP DATA SEQUENCE SSG 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 106 G C 0.000 174.899 174.900 -0.001 0.000 0.946 106 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 107 S N 0.818 116.517 115.700 -0.001 0.000 2.620 107 S HA 0.210 4.679 4.470 -0.001 0.000 0.234 107 S C 1.357 175.956 174.600 -0.001 0.000 1.064 107 S CA 0.463 58.662 58.200 -0.001 0.000 0.920 107 S CB 0.757 63.956 63.200 -0.002 0.000 0.826 107 S HN -0.033 8.276 8.310 -0.002 0.000 0.557 108 S N 2.733 118.433 115.700 -0.001 0.000 2.359 108 S HA -0.118 4.351 4.470 -0.001 0.000 0.222 108 S C -0.167 174.432 174.600 -0.001 0.000 1.038 108 S CA 1.319 59.518 58.200 -0.001 0.000 1.051 108 S CB 0.204 63.403 63.200 -0.001 0.000 0.944 108 S HN -0.220 8.089 8.310 -0.001 0.000 0.433 109 G N -0.442 108.358 108.800 -0.001 0.000 2.445 109 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.233 109 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.233 109 G C -1.574 173.326 174.900 -0.000 0.000 1.308 109 G CA -0.562 44.538 45.100 -0.001 0.000 1.179 109 G HN -0.127 8.163 8.290 -0.001 0.000 0.637 110 S N 1.265 116.965 115.700 -0.000 0.000 2.556 110 S HA 0.431 4.901 4.470 -0.000 0.000 0.271 110 S C -1.014 173.586 174.600 -0.000 0.000 1.135 110 S CA -0.443 57.757 58.200 -0.000 0.000 0.858 110 S CB 2.046 65.246 63.200 -0.000 0.000 1.114 110 S HN -0.171 8.139 8.310 -0.000 0.000 0.468 111 S N 0.193 115.893 115.700 0.000 0.000 2.656 111 S HA 0.192 4.663 4.470 0.001 0.000 0.273 111 S C -1.458 173.142 174.600 0.001 0.000 1.168 111 S CA 0.036 58.236 58.200 0.001 0.000 0.817 111 S CB 1.438 64.638 63.200 0.001 0.000 1.146 111 S HN 0.104 8.414 8.310 0.000 0.000 0.475 112 G N 1.956 110.756 108.800 0.001 0.000 2.830 112 G HA2 -0.254 3.707 3.960 0.002 0.000 0.298 112 G HA3 -0.254 3.707 3.960 0.001 0.000 0.298 112 G C -1.555 173.346 174.900 0.001 0.000 1.031 112 G CA -0.257 44.843 45.100 0.001 0.000 1.179 112 G HN 0.199 8.489 8.290 0.001 0.000 0.527 113 N N 1.873 120.574 118.700 0.002 0.000 2.424 113 N HA 0.266 5.007 4.740 0.002 0.000 0.271 113 N C -0.174 175.337 175.510 0.003 0.000 0.985 113 N CA -0.895 52.157 53.050 0.002 0.000 0.921 113 N CB 1.290 39.778 38.487 0.002 0.000 1.149 113 N HN 0.010 8.391 8.380 0.002 0.000 0.492 114 S N 2.480 118.182 115.700 0.002 0.000 2.368 114 S HA -0.248 4.223 4.470 0.003 0.000 0.226 114 S C -0.198 174.405 174.600 0.004 0.000 1.044 114 S CA 2.249 60.450 58.200 0.003 0.000 1.062 114 S CB 0.605 63.806 63.200 0.002 0.000 0.931 114 S HN 0.535 8.846 8.310 0.002 0.000 0.440 115 E N 0.009 120.212 120.200 0.004 0.000 2.129 115 E HA 0.061 4.414 4.350 0.006 0.000 0.268 115 E C -1.383 175.220 176.600 0.006 0.000 0.900 115 E CA 0.027 56.430 56.400 0.005 0.000 0.755 115 E CB 0.455 30.159 29.700 0.006 0.000 1.117 115 E HN -0.059 8.303 8.360 0.003 0.000 0.410 116 S N 5.053 120.757 115.700 0.006 0.000 2.525 116 S HA 0.115 4.588 4.470 0.006 0.000 0.242 116 S C -1.645 172.960 174.600 0.009 0.000 1.164 116 S CA 0.186 58.390 58.200 0.007 0.000 1.154 116 S CB 0.602 63.805 63.200 0.006 0.000 0.875 116 S HN 0.387 8.701 8.310 0.007 0.000 0.482 117 K N 1.189 121.595 120.400 0.010 0.000 2.426 117 K HA 0.131 4.459 4.320 0.013 0.000 0.251 117 K C -1.173 175.436 176.600 0.015 0.000 0.941 117 K CA -0.622 55.673 56.287 0.013 0.000 0.808 117 K CB 2.052 34.560 32.500 0.014 0.000 1.265 117 K HN -0.423 7.767 8.250 0.009 0.066 0.432 118 S N 3.030 118.741 115.700 0.018 0.000 2.549 118 S HA 0.055 4.535 4.470 0.016 0.000 0.279 118 S C -0.101 174.515 174.600 0.027 0.000 1.321 118 S CA 0.779 58.992 58.200 0.021 0.000 1.054 118 S CB 0.597 63.812 63.200 0.025 0.000 0.899 118 S HN 0.076 8.398 8.310 0.019 0.000 0.497 119 T N 1.851 116.421 114.554 0.027 0.000 2.859 119 T HA 0.315 4.684 4.350 0.032 0.000 0.281 119 T C -2.366 172.361 174.700 0.046 0.000 1.005 119 T CA -3.105 59.014 62.100 0.032 0.000 1.025 119 T CB 0.326 69.208 68.868 0.024 0.000 0.977 119 T HN -0.288 7.965 8.240 0.022 0.000 0.458 120 P HA -0.222 4.407 4.420 0.110 -0.143 0.263 120 P C -1.145 176.208 177.300 0.088 0.000 1.175 120 P CA 0.057 63.207 63.100 0.084 0.000 0.761 120 P CB 0.456 32.198 31.700 0.070 0.000 0.794 121 K N 3.789 124.264 120.400 0.126 0.000 2.425 121 K HA 0.216 4.581 4.320 0.076 0.000 0.259 121 K C -0.795 175.907 176.600 0.170 0.000 0.978 121 K CA -1.461 54.889 56.287 0.104 0.000 0.883 121 K CB 2.069 34.592 32.500 0.039 0.000 1.110 121 K HN -0.148 8.209 8.250 0.178 0.000 0.436 122 R N 7.959 128.546 120.500 0.146 0.000 2.234 122 R HA 0.419 5.132 4.340 0.219 -0.242 0.324 122 R C -1.091 175.310 176.300 0.169 0.000 1.054 122 R CA -0.305 55.908 56.100 0.189 0.000 0.912 122 R CB 0.937 31.355 30.300 0.197 0.000 1.030 122 R HN 0.541 8.879 8.270 0.112 0.000 0.455 123 L N 3.914 125.229 121.223 0.154 0.000 2.352 123 L HA 0.278 4.634 4.340 0.027 0.000 0.269 123 L C -1.648 175.145 176.870 -0.129 0.000 1.034 123 L CA -1.250 53.616 54.840 0.043 0.000 0.806 123 L CB 2.622 44.724 42.059 0.071 0.000 1.244 123 L HN 0.742 8.989 8.230 0.203 0.105 0.447 124 H N 2.473 121.322 119.070 -0.369 0.000 2.505 124 H HA 0.550 4.447 4.556 -1.312 -0.128 0.338 124 H C -2.152 172.935 175.328 -0.401 0.000 1.057 124 H CA -1.557 54.032 56.048 -0.766 0.000 1.202 124 H CB 3.070 32.361 29.762 -0.785 0.000 1.466 124 H HN 0.507 8.734 8.280 -0.088 0.000 0.499 125 V N 8.653 128.021 119.914 -0.909 0.000 2.604 125 V HA 1.046 5.164 4.120 -0.396 -0.236 0.305 125 V C -2.428 173.347 176.094 -0.531 0.000 1.043 125 V CA -2.990 59.001 62.300 -0.515 0.000 0.888 125 V CB 4.240 35.997 31.823 -0.111 0.000 0.995 125 V HN 0.316 7.935 8.190 -0.951 0.000 0.429 126 S N 6.521 122.044 115.700 -0.295 0.000 2.732 126 S HA 0.609 5.215 4.470 0.010 -0.130 0.293 126 S C -0.493 174.077 174.600 -0.050 0.000 1.159 126 S CA -1.656 56.490 58.200 -0.089 0.000 0.847 126 S CB 3.097 66.290 63.200 -0.013 0.000 1.169 126 S HN 0.408 8.588 8.310 -0.216 0.000 0.501 127 N N -1.338 117.340 118.700 -0.037 0.000 2.754 127 N HA -0.355 4.330 4.740 -0.091 0.000 0.248 127 N C -1.215 174.193 175.510 -0.170 0.000 1.093 127 N CA 1.294 54.294 53.050 -0.084 0.000 0.699 127 N CB -0.715 37.749 38.487 -0.037 0.000 1.016 127 N HN -0.021 8.369 8.380 0.017 0.000 0.552 128 I N -7.092 113.325 120.570 -0.254 0.000 2.493 128 I HA 0.607 4.533 4.170 -0.407 0.000 0.298 128 I C -2.308 173.448 176.117 -0.601 0.000 0.998 128 I CA -3.392 57.667 61.300 -0.402 0.000 1.137 128 I CB 1.081 38.918 38.000 -0.271 0.000 1.310 128 I HN -0.954 7.118 8.210 -0.231 0.000 0.445 129 P HA -0.159 4.022 4.420 -0.399 0.000 0.266 129 P C -0.175 176.884 177.300 -0.402 0.000 1.186 129 P CA 0.254 63.008 63.100 -0.577 0.000 0.767 129 P CB 0.533 31.843 31.700 -0.650 0.000 0.820 130 F N 1.570 121.481 119.950 -0.065 0.000 2.558 130 F HA -0.251 4.296 4.527 0.033 0.000 0.298 130 F C 1.016 176.833 175.800 0.027 0.000 1.119 130 F CA 2.408 60.405 58.000 -0.006 0.000 1.451 130 F CB -0.143 38.837 39.000 -0.033 0.000 1.091 130 F HN 0.162 8.517 8.300 0.091 0.000 0.563 131 R N -1.730 118.908 120.500 0.230 0.000 2.189 131 R HA -0.239 4.188 4.340 0.144 0.000 0.218 131 R C 0.306 176.800 176.300 0.323 0.000 1.074 131 R CA 0.762 56.996 56.100 0.224 0.000 0.991 131 R CB -0.739 29.691 30.300 0.216 0.000 0.883 131 R HN -0.309 8.031 8.270 0.190 0.043 0.457 132 F N 0.515 120.504 119.950 0.066 0.000 2.589 132 F HA -0.234 4.453 4.527 0.067 -0.119 0.352 132 F C 0.309 176.176 175.800 0.112 0.000 1.168 132 F CA 0.289 58.336 58.000 0.077 0.000 1.353 132 F CB 0.233 39.277 39.000 0.073 0.000 1.116 132 F HN -0.802 7.637 8.300 0.467 0.141 0.608 133 R N 0.049 120.668 120.500 0.198 0.000 2.846 133 R HA 0.275 4.792 4.340 0.296 0.000 0.263 133 R C -0.344 176.022 176.300 0.109 0.000 1.080 133 R CA -2.328 53.880 56.100 0.181 0.000 0.961 133 R CB 3.802 34.168 30.300 0.110 0.000 1.231 133 R HN -0.173 8.361 8.270 0.058 -0.229 0.465 134 D N 2.567 123.027 120.400 0.101 0.000 2.116 134 D HA -0.259 4.397 4.640 0.026 0.000 0.193 134 D C -0.044 176.259 176.300 0.006 0.000 0.998 134 D CA 4.718 58.742 54.000 0.040 0.000 0.836 134 D CB -1.187 39.633 40.800 0.034 0.000 0.951 134 D HN 0.490 8.943 8.370 0.139 0.000 0.449 135 P HA -0.236 4.175 4.420 -0.015 0.000 0.215 135 P C 1.546 178.824 177.300 -0.036 0.000 1.163 135 P CA 2.626 65.717 63.100 -0.016 0.000 0.894 135 P CB -0.548 31.142 31.700 -0.016 0.000 0.791 136 D N -2.467 117.890 120.400 -0.072 0.000 2.108 136 D HA -0.331 4.227 4.640 -0.136 0.000 0.190 136 D C 2.787 179.072 176.300 -0.026 0.000 0.995 136 D CA 3.610 57.529 54.000 -0.136 0.000 0.834 136 D CB -0.502 40.079 40.800 -0.365 0.000 0.967 136 D HN -0.626 7.704 8.370 -0.067 0.000 0.446 137 L N -1.077 120.159 121.223 0.023 0.000 2.051 137 L HA -0.474 4.084 4.340 0.364 0.000 0.214 137 L C 2.623 179.552 176.870 0.099 0.000 1.076 137 L CA 3.096 58.000 54.840 0.106 0.000 0.758 137 L CB -0.500 41.500 42.059 -0.098 0.000 0.890 137 L HN -0.626 7.600 8.230 -0.006 0.000 0.433 138 R N -3.828 116.677 120.500 0.009 0.000 2.127 138 R HA -0.454 3.864 4.340 -0.038 0.000 0.238 138 R C 2.202 178.519 176.300 0.029 0.000 1.134 138 R CA 3.515 59.611 56.100 -0.006 0.000 0.975 138 R CB -0.217 30.068 30.300 -0.025 0.000 0.865 138 R HN -0.104 8.074 8.270 -0.012 0.084 0.447 139 Q N -1.458 118.360 119.800 0.031 0.000 2.063 139 Q HA -0.192 4.151 4.340 0.005 0.000 0.194 139 Q C 2.263 178.286 176.000 0.038 0.000 0.974 139 Q CA 2.500 58.312 55.803 0.014 0.000 0.827 139 Q CB 0.260 28.985 28.738 -0.022 0.000 0.902 139 Q HN -0.133 8.005 8.270 0.020 0.144 0.462 140 M N 0.659 120.297 119.600 0.063 0.000 2.226 140 M HA -0.437 4.019 4.480 -0.040 0.000 0.257 140 M C 2.314 178.662 176.300 0.079 0.000 1.070 140 M CA 4.012 59.342 55.300 0.049 0.000 1.087 140 M CB 0.077 32.742 32.600 0.108 0.000 1.278 140 M HN 0.017 8.336 8.290 0.048 0.000 0.426 141 F N -3.188 116.845 119.950 0.139 0.000 2.186 141 F HA -0.225 4.714 4.527 0.688 0.000 0.299 141 F C 2.290 178.239 175.800 0.248 0.000 1.090 141 F CA 3.072 61.283 58.000 0.351 0.000 1.307 141 F CB -0.682 38.459 39.000 0.234 0.000 1.019 141 F HN -0.413 8.319 8.300 0.719 0.000 0.489 142 G N -1.608 107.331 108.800 0.231 0.000 2.507 142 G HA2 -0.452 3.720 3.960 0.086 0.000 0.221 142 G HA3 -0.452 3.705 3.960 0.054 -0.166 0.221 142 G C 0.844 175.792 174.900 0.080 0.000 1.119 142 G CA 2.048 47.213 45.100 0.107 0.000 0.751 142 G HN -0.456 7.803 8.290 0.223 0.165 0.574 143 Q N 0.658 120.437 119.800 -0.035 0.000 2.133 143 Q HA -0.375 3.901 4.340 -0.106 0.000 0.208 143 Q C 2.318 178.230 176.000 -0.146 0.000 0.991 143 Q CA 2.266 57.962 55.803 -0.179 0.000 0.867 143 Q CB -0.525 27.979 28.738 -0.390 0.000 0.911 143 Q HN -0.450 7.774 8.270 -0.038 0.023 0.417 144 F N -0.556 119.476 119.950 0.136 0.000 2.186 144 F HA -0.241 4.347 4.527 0.100 0.000 0.299 144 F C 0.980 176.898 175.800 0.195 0.000 1.090 144 F CA 2.133 60.236 58.000 0.173 0.000 1.307 144 F CB 0.312 39.475 39.000 0.271 0.000 1.019 144 F HN -0.198 7.986 8.300 -0.006 0.113 0.489 145 G N -4.820 104.220 108.800 0.400 0.000 2.427 145 G HA2 0.058 4.131 3.960 0.189 0.000 0.306 145 G HA3 0.058 4.221 3.960 0.338 0.000 0.306 145 G C -2.777 172.220 174.900 0.161 0.000 1.280 145 G CA -0.047 45.216 45.100 0.271 0.000 0.837 145 G HN -1.073 7.371 8.290 0.414 0.094 0.482 146 K N 1.493 121.960 120.400 0.112 0.000 2.273 146 K HA 0.201 4.534 4.320 0.022 0.000 0.287 146 K C -0.558 176.028 176.600 -0.023 0.000 1.089 146 K CA -0.894 55.416 56.287 0.038 0.000 0.909 146 K CB 0.430 32.953 32.500 0.038 0.000 1.123 146 K HN -0.125 8.418 8.250 0.135 -0.212 0.473 147 I N 5.657 126.158 120.570 -0.114 0.000 2.692 147 I HA -0.390 3.547 4.170 -0.390 0.000 0.284 147 I C -0.411 175.632 176.117 -0.123 0.000 1.159 147 I CA 1.592 62.749 61.300 -0.238 0.000 1.423 147 I CB 0.302 38.135 38.000 -0.279 0.000 1.380 147 I HN 0.048 8.208 8.210 -0.083 0.000 0.580 148 L N 5.677 126.832 121.223 -0.113 0.000 2.185 148 L HA 0.077 4.396 4.340 -0.035 0.000 0.198 148 L C 0.458 177.296 176.870 -0.053 0.000 1.079 148 L CA 1.291 56.101 54.840 -0.050 0.000 0.780 148 L CB 0.895 42.946 42.059 -0.013 0.000 0.955 148 L HN 0.687 8.821 8.230 -0.160 0.000 0.462 149 D N -4.882 115.478 120.400 -0.065 0.000 2.552 149 D HA 0.320 4.931 4.640 -0.048 0.000 0.239 149 D C -1.978 174.277 176.300 -0.074 0.000 1.139 149 D CA -0.794 53.175 54.000 -0.053 0.000 0.914 149 D CB 4.624 45.408 40.800 -0.028 0.000 1.461 149 D HN -0.572 7.751 8.370 -0.078 0.000 0.462 150 V N -1.938 117.941 119.914 -0.058 0.000 2.891 150 V HA 0.472 4.713 4.120 -0.067 -0.161 0.304 150 V C -1.494 174.579 176.094 -0.036 0.000 1.171 150 V CA -1.298 60.964 62.300 -0.063 0.000 0.943 150 V CB 3.398 35.167 31.823 -0.090 0.000 1.037 150 V HN 0.125 8.288 8.190 -0.045 0.000 0.427 151 E N 7.380 127.570 120.200 -0.016 0.000 2.334 151 E HA 0.308 4.619 4.350 -0.064 0.000 0.280 151 E C -2.133 174.444 176.600 -0.038 0.000 0.899 151 E CA -0.621 55.754 56.400 -0.043 0.000 0.813 151 E CB 3.263 32.925 29.700 -0.063 0.000 1.318 151 E HN 0.310 8.676 8.360 0.011 0.000 0.399 152 I N 7.031 127.503 120.570 -0.164 0.000 2.388 152 I HA 0.112 4.232 4.170 -0.083 0.000 0.281 152 I C -0.459 175.142 176.117 -0.860 0.000 1.046 152 I CA -0.893 60.248 61.300 -0.264 0.000 1.187 152 I CB 0.204 38.166 38.000 -0.064 0.000 1.351 152 I HN 0.292 8.399 8.210 -0.172 0.000 0.472 153 I N 6.579 126.797 120.570 -0.586 0.000 2.692 153 I HA -0.178 3.493 4.170 -0.832 0.000 0.284 153 I C -1.643 174.017 176.117 -0.762 0.000 1.159 153 I CA 1.526 62.399 61.300 -0.712 0.000 1.423 153 I CB 0.444 38.254 38.000 -0.318 0.000 1.380 153 I HN -0.058 8.016 8.210 -0.226 0.000 0.580 154 F N 0.940 120.813 119.950 -0.128 0.000 2.741 154 F HA 0.767 5.406 4.527 -0.145 -0.200 0.311 154 F C -1.486 174.302 175.800 -0.020 0.000 1.149 154 F CA -2.746 55.209 58.000 -0.075 0.000 0.930 154 F CB 1.348 40.363 39.000 0.024 0.000 1.312 154 F HN -0.183 7.885 8.300 -0.387 0.000 0.450 155 N N -0.949 117.918 118.700 0.280 0.000 3.355 155 N HA 0.053 4.876 4.740 0.139 0.000 0.238 155 N C -0.643 174.897 175.510 0.050 0.000 1.466 155 N CA -0.490 52.645 53.050 0.141 0.000 0.882 155 N CB 1.784 40.334 38.487 0.105 0.000 1.406 155 N HN -0.057 8.496 8.380 0.288 0.000 0.500 156 E N 0.317 120.519 120.200 0.003 0.000 2.127 156 E HA -0.084 4.206 4.350 -0.100 0.000 0.191 156 E C 0.507 177.094 176.600 -0.023 0.000 0.964 156 E CA 1.405 57.777 56.400 -0.047 0.000 0.832 156 E CB 0.491 30.158 29.700 -0.055 0.000 0.790 156 E HN 0.187 8.557 8.360 0.017 0.000 0.465 157 R N 3.743 124.246 120.500 0.005 0.000 3.152 157 R HA -0.277 4.066 4.340 0.005 0.000 0.209 157 R C -0.359 175.962 176.300 0.034 0.000 1.649 157 R CA 0.055 56.165 56.100 0.015 0.000 1.185 157 R CB -1.238 29.075 30.300 0.022 0.000 1.258 157 R HN -0.060 8.218 8.270 0.013 0.000 0.656 158 G N 4.609 113.427 108.800 0.029 0.000 2.352 158 G HA2 -0.125 3.866 3.960 0.051 0.000 0.324 158 G HA3 -0.125 3.880 3.960 0.074 0.000 0.324 158 G C -1.614 173.335 174.900 0.082 0.000 1.249 158 G CA -0.713 44.422 45.100 0.058 0.000 1.053 158 G HN 0.082 8.350 8.290 0.007 0.027 0.492 159 S N 2.773 118.554 115.700 0.137 0.000 2.532 159 S HA 0.084 4.706 4.470 0.254 0.000 0.256 159 S C -0.565 174.184 174.600 0.248 0.000 1.298 159 S CA -0.567 57.766 58.200 0.222 0.000 1.166 159 S CB 0.341 63.669 63.200 0.214 0.000 1.022 159 S HN 0.134 8.523 8.310 0.132 0.000 0.480 160 K N 7.628 128.172 120.400 0.239 0.000 2.360 160 K HA 0.146 4.495 4.320 0.048 0.000 0.235 160 K C -1.233 175.317 176.600 -0.083 0.000 1.077 160 K CA -0.809 55.490 56.287 0.020 0.000 1.035 160 K CB -0.066 32.397 32.500 -0.061 0.000 1.623 160 K HN 0.396 8.823 8.250 0.295 0.000 0.462 161 G N 1.812 110.555 108.800 -0.094 0.000 3.986 161 G HA2 0.455 4.232 3.960 -0.305 0.000 0.343 161 G HA3 0.455 4.146 3.960 -0.448 0.000 0.343 161 G C -2.673 172.172 174.900 -0.092 0.000 1.413 161 G CA -0.506 44.432 45.100 -0.270 0.000 1.143 161 G HN -0.027 8.320 8.290 0.095 0.000 0.488 162 F N -1.099 118.834 119.950 -0.028 0.000 2.690 162 F HA 0.711 5.221 4.527 -0.154 -0.075 0.311 162 F C -2.834 172.961 175.800 -0.009 0.000 1.111 162 F CA -1.855 56.101 58.000 -0.072 0.000 1.003 162 F CB 1.391 40.373 39.000 -0.029 0.000 1.283 162 F HN -0.756 7.198 8.300 -0.575 0.000 0.442 163 G N -1.014 107.877 108.800 0.151 0.000 3.140 163 G HA2 0.668 4.884 3.960 0.340 0.000 0.271 163 G HA3 0.668 4.671 3.960 0.072 0.000 0.271 163 G C -3.124 171.864 174.900 0.147 0.000 1.370 163 G CA -1.719 43.502 45.100 0.203 0.000 1.014 163 G HN 0.186 8.479 8.290 0.006 0.000 0.541 164 F N -3.648 116.284 119.950 -0.031 0.000 2.565 164 F HA 0.850 5.536 4.527 -0.018 -0.170 0.313 164 F C -1.236 174.489 175.800 -0.126 0.000 1.091 164 F CA -1.527 56.453 58.000 -0.034 0.000 0.915 164 F CB 4.999 44.015 39.000 0.027 0.000 1.208 164 F HN 0.586 8.951 8.300 0.301 0.116 0.453 165 V N 2.717 122.626 119.914 -0.009 0.000 2.483 165 V HA 0.325 4.342 4.120 -0.171 0.000 0.297 165 V C -0.765 175.349 176.094 0.032 0.000 1.027 165 V CA -0.744 61.475 62.300 -0.136 0.000 0.855 165 V CB 2.654 34.217 31.823 -0.433 0.000 0.995 165 V HN 0.590 8.786 8.190 0.010 0.000 0.424 166 T N 9.982 124.520 114.554 -0.026 0.000 2.781 166 T HA 0.226 4.671 4.350 0.158 0.000 0.305 166 T C -1.053 173.644 174.700 -0.005 0.000 1.001 166 T CA 0.140 62.273 62.100 0.055 0.000 0.950 166 T CB -0.069 68.818 68.868 0.033 0.000 0.955 166 T HN 0.543 8.727 8.240 -0.093 0.000 0.471 167 F N 6.603 126.572 119.950 0.032 0.000 2.370 167 F HA -0.019 4.542 4.527 0.058 0.000 0.319 167 F C 0.818 176.641 175.800 0.037 0.000 1.129 167 F CA 0.255 58.282 58.000 0.046 0.000 1.109 167 F CB 1.220 40.252 39.000 0.052 0.000 1.262 167 F HN 0.188 8.771 8.300 0.473 0.000 0.534 168 E N 0.277 120.612 120.200 0.226 0.000 2.250 168 E HA -0.255 4.155 4.350 0.100 0.000 0.192 168 E C -1.372 175.307 176.600 0.133 0.000 0.986 168 E CA 1.520 58.001 56.400 0.135 0.000 0.849 168 E CB 0.242 30.000 29.700 0.097 0.000 0.797 168 E HN 0.429 8.951 8.360 0.269 0.000 0.482 169 N N -0.500 118.303 118.700 0.171 0.000 2.272 169 N HA 0.206 4.993 4.740 0.078 0.000 0.305 169 N C 0.415 175.965 175.510 0.067 0.000 1.103 169 N CA -0.860 52.251 53.050 0.102 0.000 0.791 169 N CB 2.801 41.341 38.487 0.089 0.000 1.356 169 N HN -0.540 7.996 8.380 0.260 0.000 0.486 170 S N 3.357 119.074 115.700 0.028 0.000 2.395 170 S HA -0.232 4.231 4.470 -0.012 0.000 0.225 170 S C 1.043 175.612 174.600 -0.052 0.000 1.027 170 S CA 3.397 61.591 58.200 -0.010 0.000 0.965 170 S CB 0.121 63.319 63.200 -0.003 0.000 0.812 170 S HN 0.503 8.831 8.310 0.031 0.000 0.482 171 A N 2.563 125.363 122.820 -0.033 0.000 1.855 171 A HA -0.157 4.131 4.320 -0.053 0.000 0.215 171 A C 1.439 178.974 177.584 -0.081 0.000 1.191 171 A CA 3.148 55.158 52.037 -0.046 0.000 0.613 171 A CB -0.916 18.075 19.000 -0.016 0.000 0.829 171 A HN 0.296 8.441 8.150 -0.008 0.000 0.442 172 D N -2.096 118.268 120.400 -0.059 0.000 2.221 172 D HA -0.273 4.337 4.640 -0.049 0.000 0.204 172 D C 1.973 178.078 176.300 -0.324 0.000 0.982 172 D CA 3.545 57.497 54.000 -0.080 0.000 0.857 172 D CB -0.302 40.534 40.800 0.059 0.000 0.934 172 D HN 0.326 8.687 8.370 -0.014 0.000 0.475 173 A N -1.599 120.967 122.820 -0.424 0.000 1.930 173 A HA -0.322 3.068 4.320 -1.551 0.000 0.217 173 A C 1.351 178.629 177.584 -0.510 0.000 1.175 173 A CA 3.270 54.847 52.037 -0.768 0.000 0.627 173 A CB -0.530 18.190 19.000 -0.468 0.000 0.815 173 A HN -0.479 7.408 8.150 -0.237 0.121 0.443 174 D N -1.243 118.980 120.400 -0.296 0.000 2.123 174 D HA -0.213 4.303 4.640 -0.207 0.000 0.200 174 D C 2.360 178.529 176.300 -0.218 0.000 0.976 174 D CA 3.151 57.024 54.000 -0.211 0.000 0.831 174 D CB 0.126 40.849 40.800 -0.129 0.000 0.974 174 D HN -0.516 7.595 8.370 -0.237 0.116 0.469 175 R N -0.756 119.617 120.500 -0.210 0.000 2.083 175 R HA -0.299 3.975 4.340 -0.111 0.000 0.237 175 R C 2.495 178.619 176.300 -0.293 0.000 1.137 175 R CA 2.964 58.964 56.100 -0.167 0.000 0.951 175 R CB -0.359 29.892 30.300 -0.082 0.000 0.851 175 R HN -0.509 7.642 8.270 -0.199 0.000 0.434 176 A N -1.211 121.258 122.820 -0.585 0.000 1.841 176 A HA -0.165 3.273 4.320 -1.469 0.000 0.214 176 A C 1.577 178.720 177.584 -0.735 0.000 1.195 176 A CA 2.754 54.036 52.037 -1.259 0.000 0.611 176 A CB -0.829 16.993 19.000 -1.962 0.000 0.835 176 A HN -0.255 7.569 8.150 -0.542 0.000 0.443 177 R N -0.751 119.442 120.500 -0.511 0.000 2.191 177 R HA -0.496 3.735 4.340 -0.181 0.000 0.248 177 R C 2.231 178.446 176.300 -0.142 0.000 1.127 177 R CA 3.679 59.623 56.100 -0.260 0.000 0.943 177 R CB -0.240 29.925 30.300 -0.225 0.000 0.891 177 R HN -0.038 7.877 8.270 -0.593 0.000 0.439 178 E N -3.551 116.575 120.200 -0.123 0.000 2.051 178 E HA -0.326 4.088 4.350 0.108 0.000 0.192 178 E C 1.196 177.797 176.600 0.002 0.000 0.991 178 E CA 2.458 58.856 56.400 -0.003 0.000 0.799 178 E CB -0.265 29.422 29.700 -0.021 0.000 0.748 178 E HN -0.676 7.584 8.360 -0.177 -0.006 0.449 179 K N -3.145 117.213 120.400 -0.070 0.000 2.020 179 K HA -0.256 4.081 4.320 0.028 0.000 0.212 179 K C 1.787 178.404 176.600 0.029 0.000 1.050 179 K CA 1.729 58.018 56.287 0.005 0.000 0.929 179 K CB 0.054 32.609 32.500 0.092 0.000 0.714 179 K HN -0.637 7.450 8.250 -0.152 0.072 0.443 180 L N -5.887 115.318 121.223 -0.029 0.000 2.217 180 L HA -0.234 4.124 4.340 0.030 0.000 0.211 180 L C 1.261 178.168 176.870 0.063 0.000 1.107 180 L CA 1.071 55.910 54.840 -0.002 0.000 0.783 180 L CB 0.324 42.311 42.059 -0.119 0.000 0.919 180 L HN 0.011 8.035 8.230 -0.167 0.106 0.442 181 H N 0.793 119.832 119.070 -0.051 0.000 3.901 181 H HA -0.216 4.328 4.556 -0.021 0.000 0.233 181 H C 0.390 175.706 175.328 -0.021 0.000 1.479 181 H CA 1.549 57.578 56.048 -0.032 0.000 1.555 181 H CB -2.187 27.550 29.762 -0.043 0.000 1.802 181 H HN -0.303 7.815 8.280 0.103 0.224 0.666 182 G N 6.545 115.316 108.800 -0.049 0.000 2.192 182 G HA2 -0.180 3.709 3.960 -0.119 0.000 0.152 182 G HA3 -0.180 3.667 3.960 -0.189 0.000 0.152 182 G C -0.978 173.896 174.900 -0.043 0.000 1.057 182 G CA -0.307 44.723 45.100 -0.116 0.000 0.748 182 G HN 0.157 8.453 8.290 0.051 0.025 0.488 183 T N 0.086 114.638 114.554 -0.003 0.000 2.795 183 T HA 0.303 4.653 4.350 0.001 0.000 0.282 183 T C -0.813 173.895 174.700 0.013 0.000 0.980 183 T CA -1.472 60.633 62.100 0.009 0.000 1.012 183 T CB 1.685 70.567 68.868 0.024 0.000 0.936 183 T HN -0.421 7.829 8.240 0.016 0.000 0.457 184 V N 5.576 125.496 119.914 0.010 0.000 2.338 184 V HA -0.059 4.179 4.120 0.004 -0.115 0.255 184 V C -0.562 175.548 176.094 0.027 0.000 1.082 184 V CA 0.203 62.509 62.300 0.011 0.000 0.951 184 V CB -0.516 31.310 31.823 0.005 0.000 1.102 184 V HN 0.434 8.628 8.190 0.007 0.000 0.489 185 V N 8.799 128.734 119.914 0.034 0.000 2.368 185 V HA -0.014 4.161 4.120 0.092 0.000 0.266 185 V C -0.138 175.983 176.094 0.045 0.000 1.045 185 V CA 0.059 62.402 62.300 0.073 0.000 0.899 185 V CB 0.099 31.997 31.823 0.124 0.000 1.006 185 V HN 0.093 8.294 8.190 0.018 0.000 0.470 186 E N 6.589 126.830 120.200 0.067 0.000 2.476 186 E HA -0.326 4.059 4.350 0.059 0.000 0.251 186 E C -0.079 176.533 176.600 0.020 0.000 1.130 186 E CA 0.636 57.067 56.400 0.052 0.000 0.736 186 E CB -2.064 27.674 29.700 0.063 0.000 1.298 186 E HN 1.069 9.476 8.360 0.079 0.000 0.400 187 G N -4.824 103.986 108.800 0.016 0.000 2.160 187 G HA2 -0.382 3.583 3.960 0.008 0.000 0.251 187 G HA3 -0.382 3.583 3.960 0.009 0.000 0.251 187 G C -0.775 174.122 174.900 -0.004 0.000 1.008 187 G CA 0.398 45.502 45.100 0.007 0.000 0.724 187 G HN 0.178 8.471 8.290 0.023 0.011 0.514 188 R N -0.522 119.970 120.500 -0.014 0.000 2.473 188 R HA 0.123 4.450 4.340 -0.021 0.000 0.303 188 R C -1.292 174.992 176.300 -0.027 0.000 1.002 188 R CA -1.642 54.440 56.100 -0.030 0.000 0.884 188 R CB 1.974 32.235 30.300 -0.065 0.000 1.173 188 R HN -0.527 7.573 8.270 -0.008 0.166 0.464 189 K N 6.434 126.824 120.400 -0.018 0.000 2.416 189 K HA -0.111 4.385 4.320 -0.007 -0.180 0.283 189 K C 0.030 176.624 176.600 -0.010 0.000 1.037 189 K CA 0.493 56.773 56.287 -0.011 0.000 0.995 189 K CB 0.392 32.885 32.500 -0.012 0.000 0.938 189 K HN 0.306 8.547 8.250 -0.015 0.000 0.475 190 I N 1.970 122.544 120.570 0.006 0.000 2.577 190 I HA 0.314 4.562 4.170 -0.006 -0.082 0.305 190 I C -1.503 174.650 176.117 0.059 0.000 0.986 190 I CA -1.886 59.424 61.300 0.017 0.000 1.189 190 I CB 2.770 40.791 38.000 0.035 0.000 1.355 190 I HN -0.147 8.071 8.210 0.013 0.000 0.476 191 E N 2.294 122.528 120.200 0.057 0.000 2.171 191 E HA 0.283 4.774 4.350 0.235 0.000 0.271 191 E C -1.486 175.142 176.600 0.046 0.000 0.916 191 E CA -1.014 55.455 56.400 0.114 0.000 0.774 191 E CB 2.756 32.508 29.700 0.086 0.000 1.128 191 E HN -0.328 8.041 8.360 0.016 0.000 0.403 192 V N 5.036 124.983 119.914 0.055 0.000 2.483 192 V HA 0.638 4.918 4.120 -0.092 -0.215 0.297 192 V C -1.767 174.144 176.094 -0.305 0.000 1.027 192 V CA -1.491 60.755 62.300 -0.089 0.000 0.855 192 V CB 1.895 33.724 31.823 0.010 0.000 0.995 192 V HN -0.406 7.941 8.190 0.262 0.000 0.424 193 N N 4.859 123.456 118.700 -0.173 0.000 2.329 193 N HA 0.289 4.858 4.740 -0.285 0.000 0.282 193 N C -2.391 173.062 175.510 -0.096 0.000 1.198 193 N CA -0.736 52.205 53.050 -0.181 0.000 0.790 193 N CB 3.848 42.256 38.487 -0.132 0.000 1.579 193 N HN 0.345 8.668 8.380 -0.094 0.000 0.475 194 N N 0.576 119.218 118.700 -0.097 0.000 2.492 194 N HA -0.254 4.460 4.740 -0.043 0.000 0.260 194 N C -0.749 174.743 175.510 -0.031 0.000 1.215 194 N CA 1.166 54.183 53.050 -0.055 0.000 0.923 194 N CB 0.768 39.221 38.487 -0.056 0.000 1.092 194 N HN 0.249 8.556 8.380 -0.122 0.000 0.448 195 A N 5.263 128.095 122.820 0.019 0.000 2.340 195 A HA 0.377 4.701 4.320 0.007 0.000 0.331 195 A C -1.399 176.217 177.584 0.053 0.000 1.140 195 A CA -0.341 51.733 52.037 0.061 0.000 0.801 195 A CB 2.040 21.177 19.000 0.228 0.000 1.234 195 A HN -0.372 7.799 8.150 0.035 0.000 0.469 196 T N 0.282 114.856 114.554 0.034 0.000 3.438 196 T HA 0.258 4.621 4.350 0.021 0.000 0.244 196 T C -0.050 174.658 174.700 0.014 0.000 1.269 196 T CA -0.319 61.790 62.100 0.016 0.000 1.371 196 T CB -0.004 68.861 68.868 -0.006 0.000 1.002 196 T HN 0.014 8.269 8.240 0.025 0.000 0.637 197 A N 2.026 124.864 122.820 0.030 0.000 1.988 197 A HA 0.161 4.473 4.320 -0.012 0.000 0.201 197 A C -0.418 177.162 177.584 -0.006 0.000 1.410 197 A CA 0.122 52.158 52.037 -0.001 0.000 0.832 197 A CB 0.869 19.854 19.000 -0.024 0.000 0.981 197 A HN 0.094 8.281 8.150 0.061 0.000 0.492 198 R N 0.833 121.339 120.500 0.010 0.000 2.505 198 R HA 0.261 4.598 4.340 -0.005 0.000 0.284 198 R C -1.309 175.002 176.300 0.019 0.000 1.324 198 R CA -0.623 55.480 56.100 0.006 0.000 1.432 198 R CB -0.773 29.528 30.300 0.001 0.000 1.107 198 R HN -0.007 8.284 8.270 0.035 0.000 0.587 199 V N 0.314 120.235 119.914 0.012 0.000 3.177 199 V HA 0.247 4.376 4.120 0.016 0.000 0.287 199 V C -2.097 174.001 176.094 0.006 0.000 1.465 199 V CA -0.186 62.123 62.300 0.014 0.000 1.020 199 V CB 2.233 34.067 31.823 0.019 0.000 1.152 199 V HN -0.060 8.133 8.190 0.006 0.000 0.448 200 M N 4.501 124.104 119.600 0.006 0.000 1.998 200 M HA 0.295 4.775 4.480 0.001 0.000 0.289 200 M C -0.512 175.789 176.300 0.002 0.000 0.886 200 M CA -1.087 54.215 55.300 0.002 0.000 0.853 200 M CB -0.320 32.281 32.600 0.002 0.000 1.462 200 M HN 0.061 8.356 8.290 0.008 0.000 0.375 201 T N 3.831 118.386 114.554 0.000 0.000 2.830 201 T HA -0.288 4.061 4.350 -0.001 0.000 0.282 201 T C -0.409 174.291 174.700 -0.001 0.000 1.024 201 T CA 1.005 63.104 62.100 -0.001 0.000 1.144 201 T CB 0.815 69.681 68.868 -0.003 0.000 1.035 201 T HN 0.087 8.327 8.240 -0.000 0.000 0.507 202 N N 6.976 125.676 118.700 -0.000 0.000 2.438 202 N HA -0.116 4.625 4.740 0.001 0.000 0.267 202 N C -0.228 175.282 175.510 -0.001 0.000 1.222 202 N CA 0.785 53.835 53.050 -0.000 0.000 0.930 202 N CB 0.490 38.978 38.487 0.001 0.000 1.083 202 N HN 0.144 8.524 8.380 -0.000 0.000 0.476 203 S N 4.166 119.865 115.700 -0.001 0.000 2.898 203 S HA -0.211 4.258 4.470 -0.002 0.000 0.324 203 S C -0.332 174.267 174.600 -0.002 0.000 1.171 203 S CA 0.540 58.739 58.200 -0.002 0.000 1.288 203 S CB -0.358 62.841 63.200 -0.002 0.000 1.490 203 S HN 0.382 8.692 8.310 -0.001 0.000 0.570 204 G N 5.377 114.176 108.800 -0.002 0.000 3.086 204 G HA2 0.524 4.483 3.960 -0.002 0.000 0.282 204 G HA3 0.524 4.483 3.960 -0.002 0.000 0.282 204 G C -2.466 172.433 174.900 -0.003 0.000 1.343 204 G CA -0.568 44.531 45.100 -0.002 0.000 0.895 204 G HN -0.566 7.710 8.290 -0.003 0.012 0.557 205 P HA 0.084 4.502 4.420 -0.003 0.000 0.256 205 P C -1.716 175.581 177.300 -0.004 0.000 1.335 205 P CA 0.312 63.410 63.100 -0.003 0.000 0.808 205 P CB 0.229 31.927 31.700 -0.002 0.000 1.305 206 S N 1.196 116.894 115.700 -0.004 0.000 2.500 206 S HA 0.194 4.661 4.470 -0.005 0.000 0.301 206 S C -0.712 173.884 174.600 -0.006 0.000 1.092 206 S CA -0.794 57.403 58.200 -0.005 0.000 1.030 206 S CB 1.961 65.158 63.200 -0.005 0.000 1.031 206 S HN -0.101 8.078 8.310 -0.004 0.128 0.483 207 S N 3.959 119.655 115.700 -0.007 0.000 2.709 207 S HA 0.274 4.739 4.470 -0.007 0.000 0.302 207 S C 0.768 175.362 174.600 -0.009 0.000 1.127 207 S CA -0.979 57.216 58.200 -0.008 0.000 0.905 207 S CB 0.869 64.065 63.200 -0.007 0.000 1.151 207 S HN 0.023 8.329 8.310 -0.007 0.000 0.510 208 G N 0.000 108.794 108.800 -0.011 0.000 5.446 208 G HA2 0.000 nan 3.960 nan 0.000 0.244 208 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 208 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 208 G HN 0.000 8.284 8.290 -0.010 0.000 0.925