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 2v3m_1_E DATA FIRST_RESID 120 DATA SEQUENCE ETVPELPEDY EISEKTIITP IGVLKSAFEN NIIIHATXSG EKRVLKEGSI DATA SEQUENCE FCLEDRTLIG XLTEVFGPLQ NPFYRIKLPD SKKNLFDELK VRLGEKAFIV DATA SEQUENCE T 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 120 E HA 0.000 nan 4.350 nan 0.000 0.291 120 E C 0.000 176.594 176.600 -0.011 0.000 1.382 120 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 120 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 121 T N 0.006 114.553 114.554 -0.012 0.000 3.439 121 T HA 0.349 4.699 4.350 0.000 0.000 0.251 121 T C 0.390 175.086 174.700 -0.006 0.000 1.108 121 T CA 0.342 62.437 62.100 -0.007 0.000 0.982 121 T CB -0.401 68.462 68.868 -0.008 0.000 1.024 121 T HN 0.110 nan 8.240 nan 0.000 0.573 122 V N 2.888 122.797 119.914 -0.009 0.000 2.483 122 V HA 0.570 4.690 4.120 0.000 0.000 0.297 122 V C -2.447 173.646 176.094 -0.002 0.000 1.027 122 V CA -2.166 60.130 62.300 -0.007 0.000 0.855 122 V CB 2.258 34.070 31.823 -0.019 0.000 0.995 122 V HN 0.167 nan 8.190 nan 0.000 0.424 123 P HA 0.572 nan 4.420 nan 0.000 0.341 123 P C -1.072 176.228 177.300 0.000 0.000 1.297 123 P CA -0.493 62.608 63.100 0.001 0.000 0.761 123 P CB 0.906 32.608 31.700 0.005 0.000 1.574 124 E N -0.934 119.260 120.200 -0.011 0.000 3.287 124 E HA 0.338 4.688 4.350 0.000 0.000 0.355 124 E C -1.636 174.946 176.600 -0.031 0.000 1.027 124 E CA -0.413 55.980 56.400 -0.012 0.000 0.840 124 E CB 0.294 29.990 29.700 -0.007 0.000 1.273 124 E HN 0.291 nan 8.360 nan 0.000 0.458 125 L N 2.423 123.632 121.223 -0.022 0.000 2.330 125 L HA 0.775 5.115 4.340 0.000 0.000 0.271 125 L C -2.171 174.702 176.870 0.006 0.000 1.013 125 L CA -2.239 52.566 54.840 -0.058 0.000 0.816 125 L CB 0.549 42.544 42.059 -0.107 0.000 1.287 125 L HN 0.358 nan 8.230 nan 0.000 0.435 126 P HA 0.123 nan 4.420 nan 0.000 0.271 126 P C 0.048 177.405 177.300 0.095 0.000 1.233 126 P CA -0.293 62.836 63.100 0.047 0.000 0.789 126 P CB 0.787 32.518 31.700 0.052 0.000 0.951 127 E N 0.400 120.643 120.200 0.072 0.000 2.106 127 E HA -0.158 4.192 4.350 0.000 0.000 0.192 127 E C 0.958 177.608 176.600 0.082 0.000 0.984 127 E CA 1.293 57.736 56.400 0.070 0.000 0.806 127 E CB -0.146 29.582 29.700 0.047 0.000 0.750 127 E HN 0.567 nan 8.360 nan 0.000 0.458 128 D N -0.465 119.986 120.400 0.085 0.000 2.336 128 D HA -0.130 4.510 4.640 0.000 0.000 0.228 128 D C -0.290 176.076 176.300 0.111 0.000 1.120 128 D CA -0.359 53.685 54.000 0.072 0.000 0.839 128 D CB -0.585 40.246 40.800 0.050 0.000 0.932 128 D HN 0.087 nan 8.370 nan 0.000 0.509 129 Y N 2.208 122.514 120.300 0.009 0.000 2.496 129 Y HA 0.254 4.804 4.550 0.000 0.000 0.334 129 Y C -0.226 175.679 175.900 0.009 0.000 1.080 129 Y CA -0.482 57.623 58.100 0.008 0.000 1.355 129 Y CB 0.298 38.764 38.460 0.011 0.000 1.193 129 Y HN -0.074 nan 8.280 nan 0.000 0.523 130 E N 5.708 125.610 120.200 -0.497 0.000 2.317 130 E HA 0.368 4.718 4.350 0.000 0.000 0.270 130 E C -1.216 174.967 176.600 -0.695 0.000 0.885 130 E CA -1.110 54.989 56.400 -0.503 0.000 0.760 130 E CB 2.129 31.697 29.700 -0.219 0.000 1.227 130 E HN 0.521 nan 8.360 nan 0.000 0.434 131 I N 1.680 121.918 120.570 -0.552 0.000 2.556 131 I HA 0.006 4.176 4.170 0.000 0.000 0.284 131 I C 0.673 176.665 176.117 -0.207 0.000 1.114 131 I CA 0.360 61.440 61.300 -0.367 0.000 1.418 131 I CB 0.953 38.820 38.000 -0.222 0.000 1.394 131 I HN 0.301 nan 8.210 nan 0.000 0.552 132 S N 3.767 119.381 115.700 -0.142 0.000 2.549 132 S HA 0.078 4.548 4.470 0.000 0.000 0.279 132 S C 1.143 175.696 174.600 -0.079 0.000 1.321 132 S CA -0.405 57.741 58.200 -0.090 0.000 1.054 132 S CB 0.557 63.727 63.200 -0.051 0.000 0.899 132 S HN 0.676 nan 8.310 nan 0.000 0.497 133 E N 2.788 122.945 120.200 -0.071 0.000 2.333 133 E HA -0.069 4.281 4.350 0.000 0.000 0.198 133 E C 1.510 178.076 176.600 -0.058 0.000 1.007 133 E CA 1.001 57.360 56.400 -0.068 0.000 0.845 133 E CB 0.176 29.841 29.700 -0.058 0.000 0.766 133 E HN 0.487 nan 8.360 nan 0.000 0.507 134 K N 0.008 120.380 120.400 -0.047 0.000 2.186 134 K HA -0.000 4.320 4.320 0.000 0.000 0.202 134 K C 0.888 177.467 176.600 -0.035 0.000 1.052 134 K CA 0.850 57.115 56.287 -0.036 0.000 0.965 134 K CB -0.061 32.423 32.500 -0.027 0.000 0.746 134 K HN 0.234 nan 8.250 nan 0.000 0.457 135 T N -0.247 114.284 114.554 -0.039 0.000 2.904 135 T HA 0.357 4.707 4.350 0.000 0.000 0.290 135 T C 0.517 175.194 174.700 -0.039 0.000 1.018 135 T CA -0.670 61.411 62.100 -0.030 0.000 1.075 135 T CB 0.977 69.834 68.868 -0.019 0.000 0.986 135 T HN -0.124 nan 8.240 nan 0.000 0.523 136 I N 1.995 122.549 120.570 -0.027 0.000 2.452 136 I HA 0.275 4.445 4.170 0.000 0.000 0.287 136 I C 0.369 176.471 176.117 -0.025 0.000 1.079 136 I CA -0.029 61.255 61.300 -0.026 0.000 1.387 136 I CB 0.218 38.210 38.000 -0.014 0.000 1.404 136 I HN 0.583 nan 8.210 nan 0.000 0.522 137 I N 5.501 126.048 120.570 -0.038 0.000 2.577 137 I HA 0.400 4.570 4.170 0.000 0.000 0.305 137 I C -0.183 175.984 176.117 0.084 0.000 0.986 137 I CA 0.054 61.340 61.300 -0.024 0.000 1.189 137 I CB 1.442 39.335 38.000 -0.179 0.000 1.355 137 I HN 0.492 nan 8.210 nan 0.000 0.476 138 T N 6.689 121.374 114.554 0.219 0.000 3.011 138 T HA 0.348 4.698 4.350 0.000 0.000 0.303 138 T C -2.688 172.204 174.700 0.321 0.000 0.997 138 T CA -0.933 61.308 62.100 0.236 0.000 1.007 138 T CB 1.802 70.719 68.868 0.082 0.000 1.017 138 T HN 0.289 nan 8.240 nan 0.000 0.443 139 P HA 0.246 nan 4.420 nan 0.000 0.268 139 P C 0.056 177.261 177.300 -0.158 0.000 1.204 139 P CA -0.147 62.777 63.100 -0.293 0.000 0.768 139 P CB 1.032 32.594 31.700 -0.230 0.000 0.842 140 I N 1.404 121.861 120.570 -0.188 0.000 4.774 140 I HA 0.407 4.577 4.170 0.000 0.000 0.330 140 I C 0.789 176.938 176.117 0.054 0.000 1.287 140 I CA 0.624 61.924 61.300 0.001 0.000 1.311 140 I CB 0.634 38.693 38.000 0.098 0.000 1.315 140 I HN 0.642 nan 8.210 nan 0.000 0.459 141 G N -0.404 108.374 108.800 -0.037 0.000 2.392 141 G HA2 0.437 4.397 3.960 0.000 0.000 0.260 141 G HA3 0.437 4.397 3.960 0.000 0.000 0.260 141 G C -1.838 173.031 174.900 -0.051 0.000 1.226 141 G CA -0.057 45.032 45.100 -0.019 0.000 0.913 141 G HN -0.061 nan 8.290 nan 0.000 0.483 142 V N 0.671 120.587 119.914 0.004 0.000 2.638 142 V HA 0.535 4.655 4.120 0.000 0.000 0.306 142 V C -0.301 175.834 176.094 0.070 0.000 1.052 142 V CA -0.663 61.647 62.300 0.017 0.000 0.885 142 V CB 1.602 33.431 31.823 0.009 0.000 0.999 142 V HN 0.902 nan 8.190 nan 0.000 0.424 143 L N 5.889 127.149 121.223 0.061 0.000 2.565 143 L HA 0.275 4.615 4.340 0.000 0.000 0.275 143 L C 1.053 177.968 176.870 0.074 0.000 1.137 143 L CA 0.980 55.861 54.840 0.067 0.000 0.915 143 L CB -0.029 42.062 42.059 0.054 0.000 1.232 143 L HN 0.557 nan 8.230 nan 0.000 0.473 144 K N 2.123 122.584 120.400 0.100 0.000 2.365 144 K HA 0.302 4.622 4.320 0.000 0.000 0.195 144 K C 0.146 176.806 176.600 0.100 0.000 1.079 144 K CA 0.211 56.564 56.287 0.109 0.000 0.979 144 K CB 0.597 33.193 32.500 0.159 0.000 0.929 144 K HN 0.586 nan 8.250 nan 0.000 0.523 145 S N -0.801 114.966 115.700 0.112 0.000 2.537 145 S HA 0.690 5.160 4.470 0.000 0.000 0.271 145 S C -2.050 172.638 174.600 0.146 0.000 1.148 145 S CA -0.568 57.726 58.200 0.156 0.000 0.868 145 S CB 1.766 65.108 63.200 0.235 0.000 1.115 145 S HN 0.146 nan 8.310 nan 0.000 0.461 146 A N 3.161 126.090 122.820 0.181 0.000 2.446 146 A HA 0.766 5.086 4.320 0.000 0.000 0.282 146 A C -1.141 176.674 177.584 0.385 0.000 1.102 146 A CA -0.590 51.528 52.037 0.136 0.000 0.737 146 A CB 0.134 19.026 19.000 -0.180 0.000 1.212 146 A HN 1.220 nan 8.150 nan 0.000 0.434 147 F N -0.671 119.483 119.950 0.339 0.000 2.601 147 F HA 0.740 5.267 4.527 -0.000 0.000 0.309 147 F C 0.260 176.126 175.800 0.110 0.000 1.089 147 F CA -0.894 57.272 58.000 0.276 0.000 0.940 147 F CB 1.155 40.219 39.000 0.107 0.000 1.273 147 F HN 0.656 nan 8.300 nan 0.000 0.450 148 E N 2.653 122.860 120.200 0.011 0.000 2.228 148 E HA -0.301 4.049 4.350 0.000 0.000 0.213 148 E C -0.166 176.162 176.600 -0.453 0.000 1.282 148 E CA 0.939 57.216 56.400 -0.205 0.000 0.707 148 E CB -1.026 28.682 29.700 0.014 0.000 1.150 148 E HN 0.808 nan 8.360 nan 0.000 0.362 149 N N -0.806 117.341 118.700 -0.923 0.000 2.778 149 N HA -0.202 4.538 4.740 0.000 0.000 0.249 149 N C -0.634 174.678 175.510 -0.331 0.000 1.069 149 N CA 1.300 53.888 53.050 -0.770 0.000 0.831 149 N CB -0.958 37.258 38.487 -0.452 0.000 1.142 149 N HN 0.454 nan 8.380 nan 0.000 0.573 150 N N 0.613 119.109 118.700 -0.341 0.000 2.417 150 N HA 0.389 5.129 4.740 0.000 0.000 0.300 150 N C -0.227 175.190 175.510 -0.156 0.000 1.102 150 N CA -0.378 52.486 53.050 -0.310 0.000 0.886 150 N CB 1.368 39.483 38.487 -0.620 0.000 1.203 150 N HN -0.043 nan 8.380 nan 0.000 0.496 151 I N 2.670 123.198 120.570 -0.070 0.000 2.433 151 I HA 0.388 4.558 4.170 0.000 0.000 0.292 151 I C -0.291 175.813 176.117 -0.022 0.000 1.001 151 I CA -0.702 60.588 61.300 -0.017 0.000 1.119 151 I CB 1.387 39.396 38.000 0.015 0.000 1.289 151 I HN 0.283 nan 8.210 nan 0.000 0.438 152 I N 7.284 127.876 120.570 0.036 0.000 2.378 152 I HA 0.441 4.611 4.170 0.000 0.000 0.291 152 I C 0.140 176.323 176.117 0.109 0.000 0.992 152 I CA -0.922 60.446 61.300 0.114 0.000 1.154 152 I CB 1.375 39.491 38.000 0.194 0.000 1.315 152 I HN 0.304 nan 8.210 nan 0.000 0.448 153 I N 5.556 126.188 120.570 0.103 0.000 2.460 153 I HA 0.317 4.487 4.170 0.000 0.000 0.298 153 I C -0.068 176.152 176.117 0.172 0.000 0.989 153 I CA -0.457 60.917 61.300 0.123 0.000 1.173 153 I CB 1.359 39.401 38.000 0.070 0.000 1.338 153 I HN 0.490 nan 8.210 nan 0.000 0.456 154 H N 4.649 123.733 119.070 0.024 0.000 2.511 154 H HA 0.439 4.995 4.556 0.000 0.000 0.328 154 H C 0.371 175.562 175.328 -0.229 0.000 1.044 154 H CA -0.759 55.189 56.048 -0.167 0.000 1.212 154 H CB 1.666 31.389 29.762 -0.064 0.000 1.428 154 H HN 0.784 nan 8.280 nan 0.000 0.483 155 A N 4.313 126.981 122.820 -0.254 0.000 2.263 155 A HA -0.013 4.307 4.320 0.000 0.000 0.205 155 A C 1.063 178.431 177.584 -0.359 0.000 1.226 155 A CA 0.205 52.105 52.037 -0.228 0.000 0.810 155 A CB -0.862 18.007 19.000 -0.218 0.000 0.784 155 A HN 0.772 nan 8.150 nan 0.000 0.486 159 G N 1.666 110.442 108.800 -0.040 0.000 2.681 159 G HA2 -0.102 3.858 3.960 0.000 0.000 0.220 159 G HA3 -0.102 3.858 3.960 0.000 0.000 0.220 159 G C -0.683 174.203 174.900 -0.023 0.000 1.353 159 G CA 0.096 45.180 45.100 -0.027 0.000 0.872 159 G HN 1.169 nan 8.290 nan 0.000 0.557 160 E N 0.367 120.559 120.200 -0.014 0.000 2.265 160 E HA 0.406 4.756 4.350 0.000 0.000 0.272 160 E C -0.418 176.180 176.600 -0.003 0.000 1.067 160 E CA -0.078 56.317 56.400 -0.008 0.000 0.900 160 E CB 0.518 30.216 29.700 -0.003 0.000 1.017 160 E HN 0.390 nan 8.360 nan 0.000 0.431 161 K N 3.639 124.038 120.400 -0.002 0.000 2.167 161 K HA 0.088 4.408 4.320 0.000 0.000 0.275 161 K C 0.109 176.730 176.600 0.035 0.000 1.103 161 K CA -0.037 56.258 56.287 0.014 0.000 0.963 161 K CB 0.331 32.828 32.500 -0.005 0.000 1.243 161 K HN 0.382 nan 8.250 nan 0.000 0.407 162 R N 2.267 122.792 120.500 0.041 0.000 4.054 162 R HA 0.045 4.385 4.340 0.000 0.000 0.227 162 R C -0.544 175.788 176.300 0.052 0.000 1.902 162 R CA -0.142 55.978 56.100 0.033 0.000 1.590 162 R CB -0.429 29.880 30.300 0.014 0.000 1.245 162 R HN 0.323 nan 8.270 nan 0.000 0.647 163 V N 2.112 122.075 119.914 0.083 0.000 2.780 163 V HA -0.191 3.929 4.120 0.000 0.000 0.301 163 V C 0.915 177.071 176.094 0.105 0.000 1.168 163 V CA 0.755 63.140 62.300 0.141 0.000 1.305 163 V CB -0.125 31.775 31.823 0.128 0.000 0.858 163 V HN 0.400 nan 8.190 nan 0.000 0.502 164 L N 4.958 126.249 121.223 0.113 0.000 2.397 164 L HA 0.291 4.631 4.340 0.000 0.000 0.271 164 L C 0.396 177.272 176.870 0.010 0.000 1.148 164 L CA -0.931 53.914 54.840 0.008 0.000 0.825 164 L CB 0.720 42.706 42.059 -0.122 0.000 1.117 164 L HN 0.583 nan 8.230 nan 0.000 0.456 165 K N 2.223 122.611 120.400 -0.019 0.000 2.453 165 K HA 0.033 4.353 4.320 0.000 0.000 0.280 165 K C -0.057 176.530 176.600 -0.021 0.000 1.045 165 K CA -0.040 56.236 56.287 -0.018 0.000 1.059 165 K CB -0.249 32.230 32.500 -0.034 0.000 0.901 165 K HN 0.472 nan 8.250 nan 0.000 0.475 166 E N 1.229 121.432 120.200 0.005 0.000 2.410 166 E HA 0.294 4.644 4.350 0.000 0.000 0.255 166 E C 0.669 177.266 176.600 -0.005 0.000 1.194 166 E CA -0.145 56.264 56.400 0.014 0.000 0.955 166 E CB 0.139 29.857 29.700 0.029 0.000 0.988 166 E HN 0.582 nan 8.360 nan 0.000 0.461 167 G N 0.970 109.773 108.800 0.005 0.000 2.323 167 G HA2 -0.272 3.688 3.960 0.000 0.000 0.292 167 G HA3 -0.272 3.688 3.960 0.000 0.000 0.292 167 G C -0.379 174.498 174.900 -0.038 0.000 1.040 167 G CA 0.416 45.508 45.100 -0.012 0.000 0.942 167 G HN 0.526 nan 8.290 nan 0.000 0.506 168 S N -0.509 115.158 115.700 -0.055 0.000 2.541 168 S HA 0.730 5.200 4.470 0.000 0.000 0.283 168 S C 0.189 174.695 174.600 -0.156 0.000 1.196 168 S CA -0.777 57.326 58.200 -0.162 0.000 1.062 168 S CB 1.762 64.774 63.200 -0.313 0.000 1.009 168 S HN 0.280 nan 8.310 nan 0.000 0.502 169 I N 2.581 123.053 120.570 -0.163 0.000 2.359 169 I HA 0.436 4.606 4.170 0.000 0.000 0.294 169 I C -0.468 175.543 176.117 -0.177 0.000 0.987 169 I CA -1.378 59.901 61.300 -0.036 0.000 1.225 169 I CB -0.077 37.986 38.000 0.105 0.000 1.366 169 I HN 0.455 nan 8.210 nan 0.000 0.466 170 F N 5.068 125.061 119.950 0.071 0.000 2.422 170 F HA 0.668 5.195 4.527 -0.000 0.000 0.333 170 F C 0.604 176.467 175.800 0.106 0.000 1.095 170 F CA -0.355 57.695 58.000 0.084 0.000 1.038 170 F CB 1.507 40.551 39.000 0.073 0.000 1.156 170 F HN 0.660 nan 8.300 nan 0.000 0.483 171 C N 1.775 121.257 119.300 0.302 0.000 3.323 171 C HA 0.780 5.240 4.460 0.000 0.000 0.324 171 C C -1.049 174.111 174.990 0.284 0.000 1.428 171 C CA -1.050 58.099 59.018 0.218 0.000 1.368 171 C CB 0.728 28.536 27.740 0.113 0.000 1.731 171 C HN 0.636 nan 8.230 nan 0.000 0.455 172 L N 1.355 122.700 121.223 0.205 0.000 2.488 172 L HA 0.466 4.806 4.340 0.000 0.000 0.249 172 L C 1.816 178.781 176.870 0.158 0.000 1.151 172 L CA 0.250 55.246 54.840 0.260 0.000 0.806 172 L CB -0.134 42.017 42.059 0.153 0.000 1.261 172 L HN 1.053 nan 8.230 nan 0.000 0.484 173 E N -0.021 120.281 120.200 0.169 0.000 2.153 173 E HA -0.210 4.140 4.350 0.000 0.000 0.194 173 E C 0.508 176.993 176.600 -0.193 0.000 0.988 173 E CA 1.201 57.470 56.400 -0.218 0.000 0.811 173 E CB 0.220 29.952 29.700 0.053 0.000 0.746 173 E HN 0.706 nan 8.360 nan 0.000 0.466 174 D N -0.604 119.755 120.400 -0.069 0.000 2.319 174 D HA -0.038 4.602 4.640 0.000 0.000 0.230 174 D C 0.143 176.399 176.300 -0.073 0.000 1.094 174 D CA -0.027 53.933 54.000 -0.067 0.000 0.856 174 D CB -0.139 40.645 40.800 -0.027 0.000 0.915 174 D HN 0.087 nan 8.370 nan 0.000 0.517 175 R N -1.597 118.849 120.500 -0.091 0.000 3.936 175 R HA -0.121 4.219 4.340 0.000 0.000 0.366 175 R C -0.456 175.818 176.300 -0.045 0.000 1.158 175 R CA 1.074 57.125 56.100 -0.083 0.000 0.969 175 R CB -2.907 27.327 30.300 -0.110 0.000 1.504 175 R HN 0.172 nan 8.270 nan 0.000 0.538 176 T N 1.604 116.152 114.554 -0.010 0.000 2.829 176 T HA 0.198 4.548 4.350 0.000 0.000 0.293 176 T C 0.347 175.070 174.700 0.039 0.000 0.970 176 T CA -0.165 61.942 62.100 0.011 0.000 1.168 176 T CB 0.545 69.428 68.868 0.026 0.000 0.911 176 T HN 0.165 nan 8.240 nan 0.000 0.535 177 L N 5.306 126.549 121.223 0.033 0.000 2.360 177 L HA 0.319 4.659 4.340 0.000 0.000 0.276 177 L C 0.755 177.693 176.870 0.113 0.000 1.121 177 L CA 0.367 55.252 54.840 0.074 0.000 0.845 177 L CB 0.089 42.188 42.059 0.066 0.000 1.143 177 L HN 0.690 nan 8.230 nan 0.000 0.452 178 I N 3.494 124.159 120.570 0.159 0.000 2.499 178 I HA 0.400 4.570 4.170 0.000 0.000 0.243 178 I C 1.173 177.389 176.117 0.164 0.000 1.085 178 I CA 0.755 62.148 61.300 0.156 0.000 1.422 178 I CB -0.224 37.883 38.000 0.178 0.000 1.165 178 I HN 0.832 nan 8.210 nan 0.000 0.440 182 T N 1.737 116.370 114.554 0.132 0.000 3.056 182 T HA 0.271 4.621 4.350 0.000 0.000 0.241 182 T C -0.081 174.690 174.700 0.118 0.000 1.006 182 T CA 0.676 62.833 62.100 0.095 0.000 1.115 182 T CB 0.367 69.268 68.868 0.056 0.000 0.939 182 T HN 0.592 nan 8.240 nan 0.000 0.462 183 E N 0.644 120.948 120.200 0.173 0.000 2.352 183 E HA 0.483 4.833 4.350 0.000 0.000 0.280 183 E C -2.005 174.810 176.600 0.359 0.000 0.930 183 E CA -0.487 56.045 56.400 0.220 0.000 0.765 183 E CB 2.232 32.032 29.700 0.167 0.000 1.219 183 E HN -0.097 nan 8.360 nan 0.000 0.434 184 V N 5.293 125.412 119.914 0.343 0.000 2.370 184 V HA 0.528 4.648 4.120 0.000 0.000 0.283 184 V C -0.412 175.908 176.094 0.377 0.000 1.023 184 V CA -0.371 62.157 62.300 0.381 0.000 0.857 184 V CB 0.176 32.192 31.823 0.321 0.000 0.985 184 V HN 0.555 nan 8.190 nan 0.000 0.443 185 F N 1.767 121.799 119.950 0.136 0.000 2.849 185 F HA 1.044 5.571 4.527 -0.000 0.000 0.341 185 F C 0.355 176.248 175.800 0.155 0.000 1.185 185 F CA -0.877 57.195 58.000 0.120 0.000 1.007 185 F CB 0.857 39.913 39.000 0.094 0.000 1.454 185 F HN 1.021 nan 8.300 nan 0.000 0.518 186 G N 0.121 109.071 108.800 0.251 0.000 2.757 186 G HA2 0.138 4.098 3.960 0.000 0.000 0.638 186 G HA3 0.138 4.098 3.960 0.000 0.000 0.638 186 G C -3.139 171.797 174.900 0.060 0.000 1.344 186 G CA -0.714 44.483 45.100 0.163 0.000 0.855 186 G HN 0.745 nan 8.290 nan 0.000 0.537 187 P HA 0.313 nan 4.420 nan 0.000 0.274 187 P C 1.372 178.651 177.300 -0.035 0.000 1.237 187 P CA -0.607 62.498 63.100 0.007 0.000 0.793 187 P CB 0.934 32.638 31.700 0.006 0.000 0.977 188 L N 0.638 121.853 121.223 -0.012 0.000 2.083 188 L HA -0.233 4.107 4.340 0.000 0.000 0.209 188 L C 2.670 179.516 176.870 -0.039 0.000 1.083 188 L CA 1.508 56.339 54.840 -0.014 0.000 0.752 188 L CB -0.486 41.575 42.059 0.005 0.000 0.899 188 L HN 0.445 nan 8.230 nan 0.000 0.433 189 Q N -0.431 119.342 119.800 -0.044 0.000 2.050 189 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 189 Q C 0.304 176.241 176.000 -0.104 0.000 0.980 189 Q CA 1.181 56.948 55.803 -0.059 0.000 0.840 189 Q CB -0.446 28.264 28.738 -0.047 0.000 0.898 189 Q HN 0.465 nan 8.270 nan 0.000 0.424 190 N N 1.642 120.257 118.700 -0.143 0.000 2.716 190 N HA 0.361 5.101 4.740 0.000 0.000 0.253 190 N C -2.737 172.550 175.510 -0.372 0.000 1.170 190 N CA -1.281 51.626 53.050 -0.238 0.000 0.807 190 N CB 2.005 40.373 38.487 -0.199 0.000 1.183 190 N HN 0.042 nan 8.380 nan 0.000 0.524 191 P HA 0.217 nan 4.420 nan 0.000 0.272 191 P C -0.614 176.125 177.300 -0.935 0.000 1.230 191 P CA 0.207 62.979 63.100 -0.547 0.000 0.788 191 P CB 0.568 31.979 31.700 -0.482 0.000 0.949 192 F N 0.620 120.039 119.950 -0.885 0.000 2.492 192 F HA 0.475 5.002 4.527 -0.000 0.000 0.327 192 F C 0.060 175.293 175.800 -0.945 0.000 1.079 192 F CA -0.255 57.098 58.000 -1.077 0.000 0.967 192 F CB 1.251 39.187 39.000 -1.774 0.000 1.169 192 F HN 0.245 nan 8.300 nan 0.000 0.472 193 Y N 1.242 121.532 120.300 -0.017 0.000 2.364 193 Y HA 0.537 5.087 4.550 -0.000 0.000 0.340 193 Y C -0.154 175.793 175.900 0.077 0.000 0.975 193 Y CA -1.103 57.007 58.100 0.016 0.000 1.089 193 Y CB 1.782 40.164 38.460 -0.130 0.000 1.192 193 Y HN 0.407 nan 8.280 nan 0.000 0.454 194 R N 3.480 124.182 120.500 0.336 0.000 2.387 194 R HA 0.634 4.974 4.340 0.000 0.000 0.314 194 R C -1.820 174.513 176.300 0.056 0.000 0.958 194 R CA -0.691 55.525 56.100 0.194 0.000 0.846 194 R CB 0.718 31.144 30.300 0.210 0.000 1.147 194 R HN 0.730 nan 8.270 nan 0.000 0.447 195 I N 4.130 124.683 120.570 -0.029 0.000 2.355 195 I HA 0.248 4.418 4.170 0.000 0.000 0.288 195 I C -0.419 175.685 176.117 -0.021 0.000 0.999 195 I CA -0.603 60.686 61.300 -0.019 0.000 1.163 195 I CB 1.645 39.620 38.000 -0.042 0.000 1.316 195 I HN 0.361 nan 8.210 nan 0.000 0.454 196 K N 7.397 127.788 120.400 -0.016 0.000 2.253 196 K HA 0.543 4.863 4.320 0.000 0.000 0.277 196 K C -1.150 175.435 176.600 -0.025 0.000 1.053 196 K CA -0.093 56.166 56.287 -0.047 0.000 0.892 196 K CB 0.477 32.946 32.500 -0.052 0.000 1.102 196 K HN 0.548 nan 8.250 nan 0.000 0.469 197 L N 7.007 128.211 121.223 -0.032 0.000 2.375 197 L HA 0.502 4.842 4.340 0.000 0.000 0.271 197 L C -1.750 175.095 176.870 -0.042 0.000 1.107 197 L CA -2.173 52.662 54.840 -0.008 0.000 0.806 197 L CB 1.186 43.266 42.059 0.036 0.000 1.146 197 L HN 0.666 nan 8.230 nan 0.000 0.447 198 P HA 0.123 nan 4.420 nan 0.000 0.276 198 P C -0.497 176.780 177.300 -0.038 0.000 1.261 198 P CA -0.427 62.655 63.100 -0.029 0.000 0.800 198 P CB 0.960 32.655 31.700 -0.009 0.000 1.066 199 D N -0.194 120.180 120.400 -0.043 0.000 2.149 199 D HA -0.159 4.481 4.640 0.000 0.000 0.198 199 D C 1.911 178.200 176.300 -0.018 0.000 0.990 199 D CA 1.974 55.949 54.000 -0.043 0.000 0.839 199 D CB -0.585 40.194 40.800 -0.036 0.000 0.948 199 D HN 0.397 nan 8.370 nan 0.000 0.460 200 S N -0.419 115.277 115.700 -0.005 0.000 2.507 200 S HA -0.067 4.403 4.470 0.000 0.000 0.235 200 S C 1.368 175.981 174.600 0.022 0.000 0.988 200 S CA 0.597 58.803 58.200 0.009 0.000 0.944 200 S CB -0.051 63.156 63.200 0.011 0.000 0.762 200 S HN 0.145 nan 8.310 nan 0.000 0.526 201 K N 0.799 121.214 120.400 0.026 0.000 2.576 201 K HA 0.270 4.590 4.320 0.000 0.000 0.209 201 K C 1.262 177.909 176.600 0.079 0.000 1.049 201 K CA -0.302 56.016 56.287 0.052 0.000 1.140 201 K CB 0.173 32.710 32.500 0.060 0.000 0.871 201 K HN 0.271 nan 8.250 nan 0.000 0.479 202 K N 1.474 121.910 120.400 0.059 0.000 2.074 202 K HA -0.173 4.147 4.320 0.000 0.000 0.209 202 K C 1.227 177.917 176.600 0.151 0.000 1.048 202 K CA 1.476 57.819 56.287 0.093 0.000 0.926 202 K CB 0.034 32.563 32.500 0.048 0.000 0.713 202 K HN 0.323 nan 8.250 nan 0.000 0.444 203 N N 0.539 119.298 118.700 0.097 0.000 2.166 203 N HA -0.190 4.550 4.740 0.000 0.000 0.186 203 N C 1.794 177.355 175.510 0.085 0.000 1.019 203 N CA 0.691 53.790 53.050 0.082 0.000 0.856 203 N CB -0.050 38.470 38.487 0.054 0.000 0.993 203 N HN 0.067 nan 8.380 nan 0.000 0.426 204 L N 0.476 121.757 121.223 0.097 0.000 2.093 204 L HA -0.056 4.285 4.340 0.000 0.000 0.208 204 L C 1.895 178.830 176.870 0.109 0.000 1.085 204 L CA 1.289 56.183 54.840 0.090 0.000 0.755 204 L CB -0.692 41.423 42.059 0.092 0.000 0.904 204 L HN 0.066 nan 8.230 nan 0.000 0.435 205 F N 0.673 120.629 119.950 0.010 0.000 2.069 205 F HA -0.253 4.274 4.527 0.000 0.000 0.298 205 F C 2.187 177.993 175.800 0.010 0.000 1.113 205 F CA 2.137 60.139 58.000 0.003 0.000 1.214 205 F CB -0.538 38.458 39.000 -0.008 0.000 0.978 205 F HN 0.190 nan 8.300 nan 0.000 0.474 206 D N 0.257 120.673 120.400 0.027 0.000 2.149 206 D HA -0.231 4.409 4.640 0.000 0.000 0.198 206 D C 2.161 178.398 176.300 -0.105 0.000 0.990 206 D CA 1.546 55.503 54.000 -0.072 0.000 0.839 206 D CB -0.498 40.334 40.800 0.054 0.000 0.948 206 D HN 0.562 nan 8.370 nan 0.000 0.460 207 E N 0.063 120.231 120.200 -0.052 0.000 2.150 207 E HA -0.096 4.254 4.350 0.000 0.000 0.193 207 E C 2.198 178.755 176.600 -0.071 0.000 0.985 207 E CA 0.374 56.748 56.400 -0.043 0.000 0.814 207 E CB 0.092 29.789 29.700 -0.006 0.000 0.752 207 E HN 0.260 nan 8.360 nan 0.000 0.466 208 L N 0.225 121.380 121.223 -0.114 0.000 2.209 208 L HA -0.051 4.289 4.340 0.000 0.000 0.207 208 L C 2.522 179.283 176.870 -0.183 0.000 1.094 208 L CA 0.615 55.387 54.840 -0.114 0.000 0.790 208 L CB -0.252 41.755 42.059 -0.086 0.000 0.932 208 L HN 0.009 nan 8.230 nan 0.000 0.447 209 K N 0.565 120.756 120.400 -0.348 0.000 2.173 209 K HA -0.183 4.137 4.320 0.000 0.000 0.207 209 K C 1.599 178.102 176.600 -0.162 0.000 1.046 209 K CA 1.479 57.553 56.287 -0.354 0.000 0.929 209 K CB -0.220 31.996 32.500 -0.473 0.000 0.720 209 K HN 0.080 nan 8.250 nan 0.000 0.453 210 V N 0.568 120.410 119.914 -0.121 0.000 3.649 210 V HA 0.094 4.214 4.120 0.000 0.000 0.275 210 V C 1.316 177.387 176.094 -0.037 0.000 1.281 210 V CA 0.581 62.843 62.300 -0.063 0.000 1.143 210 V CB -0.302 31.492 31.823 -0.048 0.000 0.892 210 V HN 0.242 nan 8.190 nan 0.000 0.441 211 R N -0.513 119.963 120.500 -0.040 0.000 2.543 211 R HA 0.238 4.578 4.340 0.000 0.000 0.323 211 R C -0.263 176.038 176.300 0.002 0.000 1.002 211 R CA -0.526 55.568 56.100 -0.011 0.000 1.106 211 R CB 0.443 30.742 30.300 -0.002 0.000 1.280 211 R HN 0.239 nan 8.270 nan 0.000 0.549 212 L N 0.719 121.939 121.223 -0.007 0.000 2.628 212 L HA -0.080 4.260 4.340 0.000 0.000 0.292 212 L C 1.600 178.483 176.870 0.023 0.000 1.250 212 L CA 1.881 56.727 54.840 0.011 0.000 0.892 212 L CB -0.140 41.925 42.059 0.010 0.000 1.138 212 L HN 0.631 nan 8.230 nan 0.000 0.502 213 G N 1.884 110.704 108.800 0.033 0.000 2.254 213 G HA2 -0.206 3.754 3.960 0.000 0.000 0.225 213 G HA3 -0.206 3.754 3.960 0.000 0.000 0.225 213 G C 0.427 175.345 174.900 0.031 0.000 1.003 213 G CA -0.010 45.109 45.100 0.032 0.000 0.622 213 G HN 0.550 nan 8.290 nan 0.000 0.507 214 E N 1.330 121.552 120.200 0.038 0.000 2.398 214 E HA 0.321 4.671 4.350 0.000 0.000 0.263 214 E C 0.299 176.926 176.600 0.044 0.000 1.046 214 E CA -0.029 56.403 56.400 0.053 0.000 0.908 214 E CB 0.510 30.253 29.700 0.071 0.000 0.963 214 E HN 0.299 nan 8.360 nan 0.000 0.431 215 K N 1.198 121.618 120.400 0.034 0.000 2.401 215 K HA 0.209 4.529 4.320 0.000 0.000 0.278 215 K C -0.387 176.165 176.600 -0.080 0.000 1.018 215 K CA -0.299 55.938 56.287 -0.084 0.000 0.981 215 K CB 0.904 33.290 32.500 -0.190 0.000 0.933 215 K HN 0.426 nan 8.250 nan 0.000 0.477 216 A N 3.254 125.988 122.820 -0.142 0.000 2.295 216 A HA 0.729 5.049 4.320 0.000 0.000 0.318 216 A C -0.970 176.482 177.584 -0.219 0.000 1.134 216 A CA -0.553 51.493 52.037 0.015 0.000 0.827 216 A CB 0.387 19.483 19.000 0.161 0.000 1.136 216 A HN 0.555 nan 8.150 nan 0.000 0.493 217 F N 0.221 120.261 119.950 0.150 0.000 2.603 217 F HA 0.526 5.053 4.527 0.000 0.000 0.317 217 F C -0.120 175.675 175.800 -0.009 0.000 1.066 217 F CA -0.865 57.176 58.000 0.068 0.000 0.941 217 F CB 1.713 40.730 39.000 0.029 0.000 1.291 217 F HN 0.325 nan 8.300 nan 0.000 0.472 218 I N 2.763 123.374 120.570 0.068 0.000 2.377 218 I HA 0.423 4.593 4.170 0.000 0.000 0.293 218 I C -0.580 175.493 176.117 -0.072 0.000 0.987 218 I CA -0.825 60.358 61.300 -0.195 0.000 1.185 218 I CB 1.470 39.272 38.000 -0.331 0.000 1.341 218 I HN 0.230 nan 8.210 nan 0.000 0.455 219 V N 7.642 127.499 119.914 -0.095 0.000 2.881 219 V HA 0.387 4.507 4.120 0.000 0.000 0.303 219 V C 0.562 176.625 176.094 -0.050 0.000 1.070 219 V CA 0.105 62.381 62.300 -0.039 0.000 1.074 219 V CB 1.519 33.341 31.823 -0.002 0.000 1.012 219 V HN 0.936 nan 8.190 nan 0.000 0.482 220 T N 0.000 114.538 114.554 -0.027 0.000 3.816 220 T HA 0.000 4.350 4.350 0.000 0.000 0.228 220 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 220 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 220 T HN 0.000 nan 8.240 nan 0.000 0.658