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 2x1w_1_D DATA FIRST_RESID 117 DATA SEQUENCE EILKSIDNEW RKTQcMPREV AIDVGKEFGV ATNTFFKPPC VSVYRcGGCc DATA SEQUENCE NSEGLQcMNT STSYLSKTLF EITVPLSQGP KPVTISFANH TScRcMSKL 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 117 E HA 0.000 nan 4.350 nan 0.000 0.291 117 E C 0.000 176.611 176.600 0.018 0.000 1.382 117 E CA 0.000 56.409 56.400 0.015 0.000 0.976 117 E CB 0.000 29.708 29.700 0.013 0.000 0.812 118 I N -0.635 119.947 120.570 0.020 0.000 2.072 118 I HA -0.224 3.946 4.170 0.001 0.000 0.235 118 I C 2.070 178.209 176.117 0.037 0.000 1.058 118 I CA 1.119 62.434 61.300 0.024 0.000 1.320 118 I CB -0.743 37.271 38.000 0.025 0.000 1.047 118 I HN 0.096 nan 8.210 nan 0.000 0.397 119 L N 0.360 121.612 121.223 0.047 0.000 2.362 119 L HA -0.085 4.255 4.340 0.001 0.000 0.219 119 L C 2.278 179.192 176.870 0.073 0.000 1.134 119 L CA 1.488 56.371 54.840 0.072 0.000 0.807 119 L CB -1.032 41.069 42.059 0.069 0.000 0.927 119 L HN 0.194 nan 8.230 nan 0.000 0.447 120 K N -0.422 120.008 120.400 0.051 0.000 2.097 120 K HA -0.041 4.279 4.320 0.001 0.000 0.205 120 K C 2.260 178.892 176.600 0.053 0.000 1.050 120 K CA 1.554 57.870 56.287 0.048 0.000 0.938 120 K CB -0.492 32.027 32.500 0.032 0.000 0.718 120 K HN 0.503 nan 8.250 nan 0.000 0.442 121 S N 0.187 115.913 115.700 0.043 0.000 2.501 121 S HA 0.069 4.539 4.470 0.001 0.000 0.220 121 S C 2.049 176.670 174.600 0.035 0.000 0.997 121 S CA 0.092 58.312 58.200 0.032 0.000 0.919 121 S CB -0.304 62.904 63.200 0.014 0.000 0.778 121 S HN 0.178 nan 8.310 nan 0.000 0.523 122 I N 2.249 122.855 120.570 0.061 0.000 2.406 122 I HA -0.081 4.090 4.170 0.001 0.000 0.249 122 I C 2.660 178.905 176.117 0.213 0.000 1.122 122 I CA 1.343 62.686 61.300 0.071 0.000 1.431 122 I CB -0.455 37.612 38.000 0.111 0.000 1.087 122 I HN 0.345 nan 8.210 nan 0.000 0.424 123 D N 1.663 122.208 120.400 0.242 0.000 2.123 123 D HA -0.259 4.381 4.640 0.001 0.000 0.196 123 D C 1.796 178.224 176.300 0.212 0.000 0.992 123 D CA 1.649 55.814 54.000 0.274 0.000 0.833 123 D CB -0.117 40.771 40.800 0.147 0.000 0.954 123 D HN 0.219 nan 8.370 nan 0.000 0.455 124 N N 0.392 119.166 118.700 0.123 0.000 2.149 124 N HA -0.183 4.557 4.740 0.001 0.000 0.188 124 N C 1.640 177.193 175.510 0.071 0.000 1.019 124 N CA 1.241 54.340 53.050 0.082 0.000 0.857 124 N CB -0.102 38.413 38.487 0.047 0.000 0.997 124 N HN 0.121 nan 8.380 nan 0.000 0.426 125 E N -0.603 119.620 120.200 0.038 0.000 2.077 125 E HA -0.110 4.240 4.350 0.001 0.000 0.193 125 E C 1.554 178.134 176.600 -0.034 0.000 0.989 125 E CA 0.957 57.326 56.400 -0.051 0.000 0.800 125 E CB -0.240 29.358 29.700 -0.170 0.000 0.746 125 E HN 0.436 nan 8.360 nan 0.000 0.452 126 W N 0.782 122.084 121.300 0.003 0.000 2.355 126 W HA -0.076 4.584 4.660 0.000 0.000 0.309 126 W C 2.386 178.908 176.519 0.004 0.000 1.206 126 W CA 1.254 58.601 57.345 0.003 0.000 1.284 126 W CB -0.668 28.794 29.460 0.003 0.000 1.145 126 W HN 0.164 nan 8.180 nan 0.000 0.502 127 R N 0.940 121.583 120.500 0.238 0.000 2.096 127 R HA -0.158 4.182 4.340 0.001 0.000 0.235 127 R C 2.016 178.373 176.300 0.095 0.000 1.127 127 R CA 1.488 57.672 56.100 0.139 0.000 0.968 127 R CB -0.221 30.140 30.300 0.103 0.000 0.861 127 R HN 0.037 nan 8.270 nan 0.000 0.440 128 K N -0.821 119.623 120.400 0.074 0.000 2.365 128 K HA -0.006 4.314 4.320 0.001 0.000 0.197 128 K C 1.236 177.858 176.600 0.036 0.000 1.042 128 K CA 1.366 57.680 56.287 0.044 0.000 0.987 128 K CB 0.551 33.065 32.500 0.023 0.000 0.779 128 K HN 0.310 nan 8.250 nan 0.000 0.484 129 T N -1.544 113.036 114.554 0.043 0.000 3.085 129 T HA 0.026 4.376 4.350 0.001 0.000 0.264 129 T C 0.553 175.289 174.700 0.061 0.000 1.019 129 T CA -0.652 61.466 62.100 0.030 0.000 0.910 129 T CB 0.004 68.865 68.868 -0.013 0.000 1.059 129 T HN 0.149 nan 8.240 nan 0.000 0.542 130 Q N 0.492 120.344 119.800 0.088 0.000 2.492 130 Q HA 0.255 4.595 4.340 0.001 0.000 0.238 130 Q C 0.076 176.116 176.000 0.067 0.000 1.045 130 Q CA -0.773 55.087 55.803 0.095 0.000 0.934 130 Q CB 0.394 29.189 28.738 0.095 0.000 1.276 130 Q HN 0.302 nan 8.270 nan 0.000 0.521 131 c N 5.388 124.024 118.600 0.061 0.000 2.657 131 c HA 0.496 5.067 4.570 0.001 0.000 0.404 131 c C -0.078 174.041 174.090 0.049 0.000 1.369 131 c CA -0.160 56.199 56.329 0.049 0.000 1.665 131 c CB -1.976 40.558 42.510 0.039 0.000 2.453 131 c HN 0.860 nan 8.230 nan 0.000 0.599 132 M N 5.471 125.106 119.600 0.058 0.000 2.895 132 M HA 0.543 5.024 4.480 0.001 0.000 0.271 132 M C -3.171 173.189 176.300 0.100 0.000 1.174 132 M CA -1.608 53.732 55.300 0.067 0.000 0.816 132 M CB 1.319 33.958 32.600 0.065 0.000 1.647 132 M HN 0.101 nan 8.290 nan 0.000 0.506 133 P HA 0.342 nan 4.420 nan 0.000 0.271 133 P C -1.452 176.020 177.300 0.287 0.000 1.220 133 P CA 0.149 63.375 63.100 0.210 0.000 0.768 133 P CB 0.407 32.213 31.700 0.176 0.000 0.848 134 R N 1.643 122.264 120.500 0.202 0.000 2.628 134 R HA 0.284 4.624 4.340 0.001 0.000 0.288 134 R C -0.260 175.878 176.300 -0.271 0.000 0.980 134 R CA -0.858 55.259 56.100 0.029 0.000 0.891 134 R CB 1.906 32.203 30.300 -0.005 0.000 1.188 134 R HN 0.435 nan 8.270 nan 0.000 0.450 135 E N 2.907 122.712 120.200 -0.658 0.000 2.351 135 E HA 0.192 4.542 4.350 0.001 0.000 0.266 135 E C -0.533 175.843 176.600 -0.374 0.000 1.031 135 E CA -0.361 55.540 56.400 -0.832 0.000 0.911 135 E CB 0.626 29.813 29.700 -0.855 0.000 0.986 135 E HN 0.390 nan 8.360 nan 0.000 0.446 136 V N 0.744 120.480 119.914 -0.296 0.000 3.158 136 V HA 0.863 4.984 4.120 0.001 0.000 0.311 136 V C -0.648 175.344 176.094 -0.170 0.000 1.181 136 V CA -0.858 61.330 62.300 -0.186 0.000 1.054 136 V CB 1.642 33.381 31.823 -0.140 0.000 1.085 136 V HN 0.661 nan 8.190 nan 0.000 0.446 137 A N 2.472 125.215 122.820 -0.128 0.000 2.273 137 A HA 0.760 5.080 4.320 0.001 0.000 0.320 137 A C -0.447 177.072 177.584 -0.109 0.000 1.358 137 A CA -0.491 51.475 52.037 -0.118 0.000 0.910 137 A CB -0.094 18.853 19.000 -0.087 0.000 1.159 137 A HN 0.671 nan 8.150 nan 0.000 0.526 138 I N 2.570 123.057 120.570 -0.138 0.000 2.342 138 I HA 0.124 4.294 4.170 0.001 0.000 0.291 138 I C 0.391 176.453 176.117 -0.093 0.000 1.010 138 I CA -0.261 60.968 61.300 -0.118 0.000 1.308 138 I CB 1.206 39.124 38.000 -0.137 0.000 1.400 138 I HN 0.647 nan 8.210 nan 0.000 0.488 139 D N 5.962 126.334 120.400 -0.047 0.000 2.401 139 D HA 0.030 4.670 4.640 0.001 0.000 0.254 139 D C 1.043 177.349 176.300 0.010 0.000 1.192 139 D CA -0.022 53.976 54.000 -0.003 0.000 0.885 139 D CB 1.709 42.520 40.800 0.018 0.000 1.147 139 D HN 0.258 nan 8.370 nan 0.000 0.478 140 V N 4.916 124.847 119.914 0.028 0.000 2.270 140 V HA -0.171 3.950 4.120 0.001 0.000 0.245 140 V C 2.526 178.655 176.094 0.057 0.000 1.043 140 V CA 2.135 64.464 62.300 0.048 0.000 1.014 140 V CB -0.791 30.916 31.823 -0.192 0.000 0.645 140 V HN 0.796 nan 8.190 nan 0.000 0.447 141 G N -0.219 108.679 108.800 0.163 0.000 2.469 141 G HA2 -0.289 3.672 3.960 0.001 0.000 0.219 141 G HA3 -0.289 3.672 3.960 0.001 0.000 0.219 141 G C 1.666 176.653 174.900 0.145 0.000 1.150 141 G CA 1.111 46.386 45.100 0.292 0.000 0.763 141 G HN 0.495 nan 8.290 nan 0.000 0.561 142 K N 0.010 120.451 120.400 0.069 0.000 2.103 142 K HA -0.011 4.309 4.320 0.001 0.000 0.204 142 K C 2.363 178.935 176.600 -0.047 0.000 1.052 142 K CA 1.132 57.428 56.287 0.016 0.000 0.945 142 K CB -0.054 32.447 32.500 0.002 0.000 0.722 142 K HN 0.388 nan 8.250 nan 0.000 0.443 143 E N 0.218 120.343 120.200 -0.125 0.000 2.110 143 E HA -0.148 4.202 4.350 0.001 0.000 0.193 143 E C 0.526 176.797 176.600 -0.548 0.000 0.988 143 E CA 1.226 57.406 56.400 -0.367 0.000 0.804 143 E CB 0.105 29.507 29.700 -0.496 0.000 0.745 143 E HN 0.193 nan 8.360 nan 0.000 0.458 144 F N -0.269 119.683 119.950 0.005 0.000 2.668 144 F HA 0.393 4.920 4.527 0.000 0.000 0.301 144 F C 0.799 176.610 175.800 0.019 0.000 1.106 144 F CA 0.005 57.997 58.000 -0.013 0.000 1.289 144 F CB 0.860 39.823 39.000 -0.062 0.000 1.006 144 F HN 0.049 nan 8.300 nan 0.000 0.535 145 G N 2.134 111.011 108.800 0.128 0.000 2.195 145 G HA2 -0.200 3.760 3.960 0.001 0.000 0.256 145 G HA3 -0.200 3.760 3.960 0.001 0.000 0.256 145 G C 0.077 175.047 174.900 0.117 0.000 0.817 145 G CA 0.351 45.509 45.100 0.096 0.000 1.235 145 G HN 0.298 nan 8.290 nan 0.000 0.358 146 V N 1.745 121.745 119.914 0.143 0.000 3.336 146 V HA 0.775 4.895 4.120 0.001 0.000 0.304 146 V C 1.341 177.453 176.094 0.030 0.000 1.073 146 V CA 0.221 62.602 62.300 0.134 0.000 1.074 146 V CB 1.310 33.282 31.823 0.248 0.000 1.161 146 V HN 1.562 nan 8.190 nan 0.000 0.460 147 A N 1.415 124.232 122.820 -0.006 0.000 2.280 147 A HA 0.392 4.712 4.320 0.001 0.000 0.268 147 A C 1.330 178.859 177.584 -0.091 0.000 1.111 147 A CA 0.421 52.435 52.037 -0.038 0.000 0.814 147 A CB 0.181 19.162 19.000 -0.032 0.000 1.093 147 A HN 1.254 nan 8.150 nan 0.000 0.498 148 T N -1.770 112.743 114.554 -0.068 0.000 3.085 148 T HA -0.058 4.293 4.350 0.001 0.000 0.263 148 T C 0.485 175.137 174.700 -0.080 0.000 1.127 148 T CA 1.002 63.056 62.100 -0.076 0.000 1.103 148 T CB -0.487 68.362 68.868 -0.031 0.000 0.921 148 T HN 0.727 nan 8.240 nan 0.000 0.510 149 N N 0.797 119.454 118.700 -0.072 0.000 2.458 149 N HA 0.203 4.943 4.740 0.001 0.000 0.274 149 N C -0.993 174.479 175.510 -0.062 0.000 1.242 149 N CA -0.580 52.453 53.050 -0.029 0.000 0.904 149 N CB 0.336 38.822 38.487 -0.002 0.000 1.206 149 N HN 0.189 nan 8.380 nan 0.000 0.510 150 T N 0.376 114.799 114.554 -0.218 0.000 3.109 150 T HA 0.455 4.806 4.350 0.001 0.000 0.311 150 T C -1.194 173.182 174.700 -0.540 0.000 1.011 150 T CA -0.395 61.532 62.100 -0.288 0.000 1.026 150 T CB 0.763 69.455 68.868 -0.293 0.000 1.047 150 T HN 0.039 nan 8.240 nan 0.000 0.448 151 F N 1.558 121.341 119.950 -0.279 0.000 2.579 151 F HA 0.785 5.312 4.527 0.001 0.000 0.324 151 F C -0.565 175.014 175.800 -0.368 0.000 1.058 151 F CA -1.231 56.652 58.000 -0.196 0.000 0.944 151 F CB 1.537 40.504 39.000 -0.056 0.000 1.245 151 F HN 0.436 nan 8.300 nan 0.000 0.477 152 F N 1.482 121.591 119.950 0.264 0.000 2.508 152 F HA 0.548 5.075 4.527 0.000 0.000 0.325 152 F C -0.327 175.592 175.800 0.199 0.000 1.090 152 F CA -1.025 57.101 58.000 0.210 0.000 0.945 152 F CB 1.630 40.736 39.000 0.176 0.000 1.156 152 F HN 0.065 nan 8.300 nan 0.000 0.463 153 K N 3.543 124.174 120.400 0.385 0.000 2.502 153 K HA 0.419 4.739 4.320 0.001 0.000 0.254 153 K C -2.912 173.889 176.600 0.335 0.000 0.947 153 K CA -2.031 54.427 56.287 0.286 0.000 0.834 153 K CB 1.872 34.490 32.500 0.196 0.000 1.112 153 K HN 0.199 nan 8.250 nan 0.000 0.427 154 P HA 0.172 nan 4.420 nan 0.000 0.272 154 P C -2.002 175.415 177.300 0.195 0.000 1.230 154 P CA -1.333 61.866 63.100 0.165 0.000 0.788 154 P CB 0.268 32.025 31.700 0.094 0.000 0.949 155 P HA 0.009 nan 4.420 nan 0.000 0.225 155 P C -0.333 177.027 177.300 0.100 0.000 1.156 155 P CA 0.971 64.192 63.100 0.201 0.000 0.787 155 P CB 0.201 32.004 31.700 0.172 0.000 0.802 156 C N -1.069 118.247 119.300 0.027 0.000 2.889 156 C HA 0.662 5.122 4.460 0.001 0.000 0.307 156 C C -0.029 174.875 174.990 -0.144 0.000 1.251 156 C CA -0.721 58.260 59.018 -0.062 0.000 1.593 156 C CB 2.073 29.781 27.740 -0.054 0.000 2.104 156 C HN 0.045 nan 8.230 nan 0.000 0.476 157 V N -0.422 119.325 119.914 -0.279 0.000 2.960 157 V HA 0.853 4.973 4.120 0.001 0.000 0.315 157 V C -0.227 175.698 176.094 -0.283 0.000 1.087 157 V CA -0.357 61.730 62.300 -0.354 0.000 0.982 157 V CB 1.707 33.092 31.823 -0.731 0.000 1.039 157 V HN 0.850 nan 8.190 nan 0.000 0.437 158 S N 1.485 117.054 115.700 -0.219 0.000 2.457 158 S HA 0.831 5.301 4.470 0.001 0.000 0.289 158 S C -0.492 174.011 174.600 -0.161 0.000 1.163 158 S CA 0.084 58.178 58.200 -0.177 0.000 1.078 158 S CB 0.553 63.676 63.200 -0.128 0.000 0.987 158 S HN 2.063 nan 8.310 nan 0.000 0.482 159 V N 2.777 122.592 119.914 -0.165 0.000 3.232 159 V HA 0.633 4.753 4.120 0.001 0.000 0.303 159 V C -1.951 174.072 176.094 -0.118 0.000 1.311 159 V CA -1.206 61.049 62.300 -0.075 0.000 1.061 159 V CB 0.794 32.563 31.823 -0.089 0.000 1.085 159 V HN 0.737 nan 8.190 nan 0.000 0.447 160 Y N 1.533 121.765 120.300 -0.114 0.000 2.308 160 Y HA 0.853 5.403 4.550 0.000 0.000 0.329 160 Y C 0.675 176.468 175.900 -0.178 0.000 1.111 160 Y CA -0.368 57.674 58.100 -0.098 0.000 1.179 160 Y CB 1.266 39.698 38.460 -0.046 0.000 1.201 160 Y HN 0.499 nan 8.280 nan 0.000 0.483 161 R N 1.213 121.699 120.500 -0.024 0.000 2.725 161 R HA 0.412 4.753 4.340 0.001 0.000 0.277 161 R C -1.353 175.050 176.300 0.172 0.000 0.987 161 R CA -0.932 55.122 56.100 -0.077 0.000 0.901 161 R CB 1.539 31.740 30.300 -0.164 0.000 1.207 161 R HN 0.683 nan 8.270 nan 0.000 0.463 162 c N 1.486 120.336 118.600 0.416 0.000 2.634 162 c HA 0.575 5.145 4.570 0.001 0.000 0.418 162 c C 1.176 175.336 174.090 0.118 0.000 1.373 162 c CA 0.289 56.744 56.329 0.210 0.000 1.756 162 c CB -0.379 42.208 42.510 0.128 0.000 2.589 162 c HN 0.843 nan 8.230 nan 0.000 0.602 163 G N 1.182 110.029 108.800 0.077 0.000 2.649 163 G HA2 0.816 4.776 3.960 0.001 0.000 0.290 163 G HA3 0.816 4.776 3.960 0.001 0.000 0.290 163 G C -0.643 174.281 174.900 0.041 0.000 1.426 163 G CA 0.361 45.489 45.100 0.047 0.000 0.794 163 G HN 1.559 nan 8.290 nan 0.000 0.483 164 G N -2.135 106.682 108.800 0.029 0.000 2.353 164 G HA2 0.410 4.370 3.960 0.001 0.000 0.615 164 G HA3 0.410 4.370 3.960 0.001 0.000 0.615 164 G C -0.791 174.126 174.900 0.029 0.000 1.280 164 G CA -0.084 45.034 45.100 0.031 0.000 1.000 164 G HN 1.586 nan 8.290 nan 0.000 0.516 165 C N -0.268 119.054 119.300 0.037 0.000 2.417 165 C HA 0.726 5.187 4.460 0.001 0.000 0.324 165 C C 0.982 176.007 174.990 0.059 0.000 1.240 165 C CA -0.582 58.459 59.018 0.037 0.000 1.632 165 C CB 0.219 27.973 27.740 0.022 0.000 2.241 165 C HN 0.912 nan 8.230 nan 0.000 0.499 166 c N 2.502 121.132 118.600 0.050 0.000 2.443 166 c HA 0.259 4.829 4.570 0.001 0.000 0.369 166 c C 1.517 175.651 174.090 0.073 0.000 1.241 166 c CA -0.377 55.986 56.329 0.057 0.000 2.413 166 c CB 0.298 42.831 42.510 0.038 0.000 2.451 166 c HN 0.866 nan 8.230 nan 0.000 0.595 167 N N 0.471 119.221 118.700 0.083 0.000 2.270 167 N HA 0.075 4.815 4.740 0.001 0.000 0.198 167 N C -0.310 175.244 175.510 0.074 0.000 1.117 167 N CA 0.259 53.374 53.050 0.108 0.000 0.845 167 N CB 0.331 38.897 38.487 0.132 0.000 0.980 167 N HN 0.628 nan 8.380 nan 0.000 0.486 168 S N -0.356 115.374 115.700 0.050 0.000 2.607 168 S HA 0.316 4.786 4.470 0.001 0.000 0.273 168 S C -0.386 174.231 174.600 0.028 0.000 1.148 168 S CA -0.865 57.357 58.200 0.036 0.000 0.833 168 S CB 2.408 65.624 63.200 0.027 0.000 1.130 168 S HN 0.016 nan 8.310 nan 0.000 0.470 169 E N -0.011 120.202 120.200 0.022 0.000 2.371 169 E HA 0.452 4.803 4.350 0.001 0.000 0.257 169 E C 1.081 177.689 176.600 0.014 0.000 1.134 169 E CA 0.437 56.847 56.400 0.017 0.000 0.919 169 E CB 0.312 30.020 29.700 0.014 0.000 1.025 169 E HN 1.014 nan 8.360 nan 0.000 0.438 170 G N 0.694 109.501 108.800 0.012 0.000 2.234 170 G HA2 -0.297 3.663 3.960 0.001 0.000 0.260 170 G HA3 -0.297 3.663 3.960 0.001 0.000 0.260 170 G C 0.090 174.996 174.900 0.009 0.000 0.987 170 G CA 0.238 45.344 45.100 0.009 0.000 0.625 170 G HN 0.312 nan 8.290 nan 0.000 0.532 171 L N 0.282 121.512 121.223 0.012 0.000 2.322 171 L HA 0.743 5.083 4.340 0.001 0.000 0.279 171 L C 0.279 177.157 176.870 0.013 0.000 1.036 171 L CA -0.613 54.234 54.840 0.012 0.000 0.807 171 L CB 1.940 44.008 42.059 0.015 0.000 1.226 171 L HN 0.286 nan 8.230 nan 0.000 0.433 172 Q N 1.417 121.223 119.800 0.010 0.000 2.372 172 Q HA 0.301 4.641 4.340 0.001 0.000 0.273 172 Q C -1.391 174.614 176.000 0.009 0.000 1.078 172 Q CA -0.721 55.088 55.803 0.010 0.000 0.806 172 Q CB 2.554 31.297 28.738 0.008 0.000 1.332 172 Q HN 0.743 nan 8.270 nan 0.000 0.435 173 c N 5.737 124.346 118.600 0.014 0.000 2.610 173 c HA 0.458 5.028 4.570 0.001 0.000 0.382 173 c C -0.359 173.733 174.090 0.003 0.000 1.287 173 c CA -0.013 56.324 56.329 0.014 0.000 1.640 173 c CB -1.548 40.978 42.510 0.027 0.000 2.335 173 c HN 0.752 nan 8.230 nan 0.000 0.577 174 M N 6.513 126.101 119.600 -0.020 0.000 2.644 174 M HA 0.397 4.877 4.480 0.001 0.000 0.304 174 M C -0.309 175.921 176.300 -0.117 0.000 1.215 174 M CA -0.442 54.822 55.300 -0.060 0.000 0.871 174 M CB 1.630 34.200 32.600 -0.049 0.000 1.740 174 M HN 0.707 nan 8.290 nan 0.000 0.464 175 N N 0.585 119.132 118.700 -0.254 0.000 2.497 175 N HA 0.090 4.830 4.740 0.001 0.000 0.271 175 N C 0.128 175.524 175.510 -0.189 0.000 1.142 175 N CA -0.059 52.788 53.050 -0.339 0.000 0.965 175 N CB 0.991 38.947 38.487 -0.886 0.000 1.077 175 N HN 0.764 nan 8.380 nan 0.000 0.462 176 T N -2.162 112.323 114.554 -0.116 0.000 3.069 176 T HA 0.143 4.493 4.350 0.001 0.000 0.252 176 T C 0.404 175.074 174.700 -0.050 0.000 1.053 176 T CA -0.159 61.902 62.100 -0.066 0.000 0.964 176 T CB -0.370 68.473 68.868 -0.041 0.000 1.005 176 T HN 0.746 nan 8.240 nan 0.000 0.532 177 S N -0.678 114.985 115.700 -0.061 0.000 2.580 177 S HA 0.589 5.059 4.470 0.001 0.000 0.281 177 S C -1.041 173.548 174.600 -0.018 0.000 1.129 177 S CA -0.643 57.541 58.200 -0.026 0.000 0.862 177 S CB 1.787 64.981 63.200 -0.011 0.000 1.090 177 S HN 0.255 nan 8.310 nan 0.000 0.451 178 T N 0.360 114.922 114.554 0.012 0.000 2.816 178 T HA 0.831 5.182 4.350 0.001 0.000 0.299 178 T C -1.204 173.499 174.700 0.006 0.000 1.230 178 T CA -0.025 62.088 62.100 0.022 0.000 1.007 178 T CB 1.753 70.647 68.868 0.043 0.000 1.289 178 T HN 1.318 nan 8.240 nan 0.000 0.508 179 S N 0.074 115.738 115.700 -0.061 0.000 2.661 179 S HA 0.803 5.274 4.470 0.001 0.000 0.285 179 S C -2.071 172.427 174.600 -0.170 0.000 1.138 179 S CA -0.490 57.703 58.200 -0.011 0.000 0.855 179 S CB 1.091 64.300 63.200 0.015 0.000 1.136 179 S HN 0.586 nan 8.310 nan 0.000 0.484 180 Y N 1.201 121.541 120.300 0.068 0.000 2.364 180 Y HA 0.599 5.149 4.550 0.000 0.000 0.340 180 Y C -0.414 175.535 175.900 0.081 0.000 0.975 180 Y CA -0.670 57.478 58.100 0.080 0.000 1.089 180 Y CB 1.615 40.111 38.460 0.060 0.000 1.192 180 Y HN 0.462 nan 8.280 nan 0.000 0.454 181 L N 2.832 124.194 121.223 0.231 0.000 2.313 181 L HA 0.478 4.818 4.340 0.001 0.000 0.283 181 L C -0.174 176.832 176.870 0.227 0.000 1.013 181 L CA -0.660 54.290 54.840 0.184 0.000 0.816 181 L CB 1.712 43.854 42.059 0.139 0.000 1.236 181 L HN 0.563 nan 8.230 nan 0.000 0.419 182 S N 2.956 118.749 115.700 0.155 0.000 2.548 182 S HA 0.419 4.889 4.470 0.001 0.000 0.277 182 S C -0.350 174.334 174.600 0.139 0.000 1.315 182 S CA -0.467 57.815 58.200 0.135 0.000 1.050 182 S CB 0.616 63.858 63.200 0.070 0.000 0.918 182 S HN 0.425 nan 8.310 nan 0.000 0.497 183 K N 1.597 122.104 120.400 0.179 0.000 2.469 183 K HA 0.414 4.734 4.320 0.001 0.000 0.254 183 K C -1.172 175.478 176.600 0.083 0.000 0.939 183 K CA -0.754 55.609 56.287 0.126 0.000 0.812 183 K CB 2.096 34.670 32.500 0.123 0.000 1.301 183 K HN 0.379 nan 8.250 nan 0.000 0.433 184 T N 3.209 117.767 114.554 0.006 0.000 2.753 184 T HA 0.358 4.708 4.350 0.001 0.000 0.297 184 T C -0.313 174.310 174.700 -0.128 0.000 0.981 184 T CA -0.709 61.342 62.100 -0.081 0.000 0.956 184 T CB 0.266 69.055 68.868 -0.131 0.000 0.936 184 T HN 0.114 nan 8.240 nan 0.000 0.463 185 L N 2.442 123.597 121.223 -0.114 0.000 2.331 185 L HA 0.670 5.010 4.340 0.001 0.000 0.268 185 L C -0.443 176.303 176.870 -0.208 0.000 1.015 185 L CA -0.974 53.846 54.840 -0.033 0.000 0.807 185 L CB 0.851 42.998 42.059 0.146 0.000 1.293 185 L HN 0.571 nan 8.230 nan 0.000 0.451 186 F N 0.049 120.123 119.950 0.206 0.000 2.444 186 F HA 0.390 4.918 4.527 0.001 0.000 0.342 186 F C 0.542 176.462 175.800 0.200 0.000 1.121 186 F CA -0.572 57.529 58.000 0.168 0.000 0.997 186 F CB 1.565 40.628 39.000 0.106 0.000 1.130 186 F HN 0.418 nan 8.300 nan 0.000 0.454 187 E N 3.842 124.212 120.200 0.283 0.000 2.231 187 E HA 0.640 4.990 4.350 0.001 0.000 0.277 187 E C -1.279 175.346 176.600 0.041 0.000 0.999 187 E CA -0.486 55.945 56.400 0.052 0.000 0.827 187 E CB 1.234 30.924 29.700 -0.015 0.000 1.101 187 E HN 0.610 nan 8.360 nan 0.000 0.393 188 I N 3.572 124.122 120.570 -0.033 0.000 2.468 188 I HA 0.225 4.396 4.170 0.001 0.000 0.285 188 I C -0.614 175.519 176.117 0.026 0.000 1.039 188 I CA -0.495 60.821 61.300 0.026 0.000 1.074 188 I CB 2.049 40.083 38.000 0.056 0.000 1.228 188 I HN 0.558 nan 8.210 nan 0.000 0.436 189 T N 3.160 117.726 114.554 0.020 0.000 2.893 189 T HA 0.625 4.975 4.350 0.001 0.000 0.291 189 T C -0.681 174.040 174.700 0.034 0.000 1.028 189 T CA -0.792 61.319 62.100 0.019 0.000 0.995 189 T CB 2.158 71.021 68.868 -0.008 0.000 1.051 189 T HN 0.276 nan 8.240 nan 0.000 0.470 190 V N 2.787 122.726 119.914 0.043 0.000 2.481 190 V HA 0.602 4.722 4.120 0.001 0.000 0.286 190 V C -2.495 173.611 176.094 0.019 0.000 1.042 190 V CA -2.119 60.201 62.300 0.032 0.000 0.928 190 V CB 0.480 32.328 31.823 0.042 0.000 0.986 190 V HN 0.908 nan 8.190 nan 0.000 0.462 191 P HA 0.015 nan 4.420 nan 0.000 0.261 191 P C 0.496 177.804 177.300 0.012 0.000 1.173 191 P CA 0.074 63.181 63.100 0.012 0.000 0.760 191 P CB 0.467 32.172 31.700 0.009 0.000 0.783 192 L N 2.908 124.137 121.223 0.010 0.000 2.353 192 L HA -0.084 4.256 4.340 0.001 0.000 0.220 192 L C 1.363 178.235 176.870 0.004 0.000 1.133 192 L CA 1.399 56.243 54.840 0.006 0.000 0.798 192 L CB -0.711 41.346 42.059 -0.003 0.000 0.922 192 L HN 0.342 nan 8.230 nan 0.000 0.445 193 S N -1.313 114.390 115.700 0.005 0.000 2.587 193 S HA 0.032 4.503 4.470 0.001 0.000 0.252 193 S C 1.066 175.672 174.600 0.010 0.000 1.282 193 S CA 0.530 58.733 58.200 0.005 0.000 0.977 193 S CB 0.579 63.782 63.200 0.005 0.000 1.015 193 S HN 0.565 nan 8.310 nan 0.000 0.557 194 Q N -1.613 118.194 119.800 0.012 0.000 2.414 194 Q HA -0.163 4.178 4.340 0.001 0.000 0.150 194 Q C 0.636 176.650 176.000 0.023 0.000 1.083 194 Q CA 2.205 58.020 55.803 0.019 0.000 1.241 194 Q CB -2.224 26.528 28.738 0.023 0.000 1.177 194 Q HN 1.636 nan 8.270 nan 0.000 0.985 195 G N -0.294 108.516 108.800 0.017 0.000 2.888 195 G HA2 -0.124 3.836 3.960 0.001 0.000 0.441 195 G HA3 -0.124 3.836 3.960 0.001 0.000 0.441 195 G C -2.440 172.482 174.900 0.037 0.000 1.461 195 G CA -0.521 44.586 45.100 0.013 0.000 0.897 195 G HN 0.183 nan 8.290 nan 0.000 0.547 196 P HA 0.267 nan 4.420 nan 0.000 0.263 196 P C -0.078 177.343 177.300 0.202 0.000 1.195 196 P CA 0.425 63.586 63.100 0.102 0.000 0.762 196 P CB 0.379 32.093 31.700 0.024 0.000 0.799 197 K N 4.157 124.685 120.400 0.213 0.000 2.138 197 K HA 0.624 4.944 4.320 0.001 0.000 0.263 197 K C -2.900 173.832 176.600 0.220 0.000 0.965 197 K CA -2.539 53.868 56.287 0.200 0.000 0.868 197 K CB 1.002 33.565 32.500 0.104 0.000 1.083 197 K HN 0.123 nan 8.250 nan 0.000 0.443 198 P HA 0.067 nan 4.420 nan 0.000 0.281 198 P C -0.950 176.302 177.300 -0.080 0.000 1.252 198 P CA -0.617 62.399 63.100 -0.140 0.000 0.778 198 P CB 1.237 32.867 31.700 -0.116 0.000 0.895 199 V N 0.132 119.984 119.914 -0.104 0.000 2.971 199 V HA 0.728 4.849 4.120 0.001 0.000 0.309 199 V C -0.745 175.318 176.094 -0.052 0.000 1.130 199 V CA -0.563 61.719 62.300 -0.030 0.000 0.964 199 V CB 2.101 33.961 31.823 0.062 0.000 1.029 199 V HN 0.353 nan 8.190 nan 0.000 0.427 200 T N 5.381 119.905 114.554 -0.048 0.000 2.797 200 T HA 0.787 5.137 4.350 0.001 0.000 0.279 200 T C -0.417 174.240 174.700 -0.071 0.000 0.991 200 T CA -0.140 61.936 62.100 -0.040 0.000 0.979 200 T CB 0.974 69.819 68.868 -0.037 0.000 0.943 200 T HN 0.690 nan 8.240 nan 0.000 0.444 201 I N 1.683 122.226 120.570 -0.045 0.000 2.582 201 I HA 0.348 4.519 4.170 0.001 0.000 0.292 201 I C -0.012 176.011 176.117 -0.156 0.000 1.066 201 I CA -0.864 60.299 61.300 -0.228 0.000 1.053 201 I CB 2.394 40.147 38.000 -0.413 0.000 1.241 201 I HN 0.478 nan 8.210 nan 0.000 0.421 202 S N 4.760 120.319 115.700 -0.235 0.000 2.537 202 S HA 0.625 5.096 4.470 0.001 0.000 0.275 202 S C -0.742 173.839 174.600 -0.031 0.000 1.272 202 S CA -0.270 57.934 58.200 0.008 0.000 1.050 202 S CB 0.437 63.667 63.200 0.050 0.000 0.961 202 S HN 0.254 nan 8.310 nan 0.000 0.496 203 F N 1.052 121.178 119.950 0.293 0.000 2.561 203 F HA 0.625 5.153 4.527 0.001 0.000 0.321 203 F C 0.507 176.336 175.800 0.049 0.000 1.065 203 F CA -1.106 57.037 58.000 0.239 0.000 0.934 203 F CB 1.203 40.261 39.000 0.096 0.000 1.215 203 F HN 0.568 nan 8.300 nan 0.000 0.471 204 A N 1.996 124.823 122.820 0.013 0.000 2.440 204 A HA 0.387 4.707 4.320 0.001 0.000 0.251 204 A C -0.590 176.831 177.584 -0.272 0.000 1.089 204 A CA -0.224 51.530 52.037 -0.472 0.000 0.779 204 A CB 0.024 18.804 19.000 -0.367 0.000 1.022 204 A HN 0.748 nan 8.150 nan 0.000 0.492 205 N N 1.009 119.554 118.700 -0.259 0.000 2.483 205 N HA 0.277 5.018 4.740 0.001 0.000 0.267 205 N C -1.023 174.471 175.510 -0.027 0.000 0.998 205 N CA -0.329 52.653 53.050 -0.113 0.000 0.918 205 N CB 0.487 38.956 38.487 -0.030 0.000 1.215 205 N HN 0.736 nan 8.380 nan 0.000 0.500 206 H N 1.116 120.170 119.070 -0.026 0.000 2.767 206 H HA 0.118 4.674 4.556 0.001 0.000 0.316 206 H C 0.809 176.121 175.328 -0.026 0.000 1.059 206 H CA -0.037 55.995 56.048 -0.027 0.000 1.461 206 H CB 1.085 30.848 29.762 0.001 0.000 1.475 206 H HN 0.665 nan 8.280 nan 0.000 0.531 207 T N -0.782 113.819 114.554 0.079 0.000 3.001 207 T HA 0.101 4.451 4.350 0.001 0.000 0.251 207 T C 0.440 175.138 174.700 -0.003 0.000 1.040 207 T CA 0.028 62.130 62.100 0.003 0.000 0.985 207 T CB 0.370 69.228 68.868 -0.018 0.000 1.011 207 T HN 0.497 nan 8.240 nan 0.000 0.509 208 S N -0.476 115.227 115.700 0.005 0.000 2.537 208 S HA 0.686 5.156 4.470 0.001 0.000 0.271 208 S C -1.003 173.585 174.600 -0.021 0.000 1.148 208 S CA -0.991 57.205 58.200 -0.007 0.000 0.868 208 S CB 1.158 64.349 63.200 -0.015 0.000 1.115 208 S HN 0.388 nan 8.310 nan 0.000 0.461 209 c N 1.166 119.760 118.600 -0.009 0.000 2.971 209 c HA 0.977 5.548 4.570 0.001 0.000 0.310 209 c C -0.242 173.841 174.090 -0.011 0.000 1.285 209 c CA -0.727 55.592 56.329 -0.016 0.000 1.593 209 c CB 1.883 44.401 42.510 0.013 0.000 2.076 209 c HN 1.149 nan 8.230 nan 0.000 0.472 210 R N 0.160 120.651 120.500 -0.015 0.000 2.579 210 R HA 0.474 4.814 4.340 0.001 0.000 0.260 210 R C -1.707 174.591 176.300 -0.004 0.000 1.103 210 R CA -0.315 55.781 56.100 -0.007 0.000 0.942 210 R CB 0.881 31.174 30.300 -0.012 0.000 1.251 210 R HN 0.899 nan 8.270 nan 0.000 0.450 211 c N 5.209 123.812 118.600 0.005 0.000 2.627 211 c HA 0.381 4.951 4.570 0.001 0.000 0.404 211 c C 0.152 174.244 174.090 0.002 0.000 1.340 211 c CA 0.065 56.399 56.329 0.008 0.000 1.758 211 c CB -0.969 41.551 42.510 0.018 0.000 2.501 211 c HN 0.608 nan 8.230 nan 0.000 0.588 212 M N 2.830 122.430 119.600 -0.000 0.000 2.619 212 M HA 0.347 4.827 4.480 0.001 0.000 0.297 212 M C 0.195 176.495 176.300 0.000 0.000 1.229 212 M CA -0.239 55.059 55.300 -0.002 0.000 0.860 212 M CB 1.943 34.538 32.600 -0.009 0.000 1.741 212 M HN 0.608 nan 8.290 nan 0.000 0.462 213 S N 0.276 115.976 115.700 0.000 0.000 2.549 213 S HA 0.167 4.637 4.470 0.001 0.000 0.283 213 S C 0.448 175.048 174.600 0.000 0.000 1.320 213 S CA -0.443 57.758 58.200 0.001 0.000 1.058 213 S CB 0.624 63.825 63.200 0.001 0.000 0.882 213 S HN 0.743 nan 8.310 nan 0.000 0.498 214 K N 1.664 122.065 120.400 0.002 0.000 2.362 214 K HA 0.078 4.398 4.320 0.001 0.000 0.200 214 K C 0.538 177.139 176.600 0.001 0.000 1.046 214 K CA 0.230 56.518 56.287 0.002 0.000 0.952 214 K CB -0.818 31.685 32.500 0.004 0.000 0.753 214 K HN 0.579 nan 8.250 nan 0.000 0.466 215 L N 0.000 121.224 121.223 0.001 0.000 2.949 215 L HA 0.000 4.340 4.340 0.001 0.000 0.249 215 L CA 0.000 54.841 54.840 0.001 0.000 0.813 215 L CB 0.000 42.059 42.059 0.000 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502