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 2of5_1_B DATA FIRST_RESID 109 DATA SEQUENCE HILNSSPSDR QINQLAQRLG PEWEPMVLSL GLSQTDIYRC KANHPHNVQS DATA SEQUENCE QVVEAFIRWR QRFGKQATFQ SLHNGLRAVE VDPSLLLHML E 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 109 H HA 0.000 nan 4.556 nan 0.000 0.296 109 H C 0.000 175.338 175.328 0.017 0.000 0.993 109 H CA 0.000 56.053 56.048 0.008 0.000 1.023 109 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 110 I N 1.775 122.128 120.570 -0.361 0.000 3.427 110 I HA 0.102 4.272 4.170 0.000 0.000 0.288 110 I C 1.352 177.373 176.117 -0.160 0.000 1.249 110 I CA 0.209 61.375 61.300 -0.222 0.000 1.421 110 I CB -0.007 37.796 38.000 -0.328 0.000 1.086 110 I HN 0.140 nan 8.210 nan 0.000 0.448 111 L N 1.615 122.645 121.223 -0.322 0.000 2.187 111 L HA -0.136 4.204 4.340 0.000 0.000 0.213 111 L C 1.104 178.011 176.870 0.062 0.000 1.100 111 L CA 1.835 56.599 54.840 -0.126 0.000 0.765 111 L CB -1.270 40.677 42.059 -0.186 0.000 0.904 111 L HN 0.491 nan 8.230 nan 0.000 0.437 112 N N -1.167 117.566 118.700 0.055 0.000 2.275 112 N HA 0.033 4.773 4.740 0.000 0.000 0.236 112 N C 0.394 175.965 175.510 0.101 0.000 1.154 112 N CA -0.211 52.890 53.050 0.086 0.000 0.866 112 N CB 0.743 39.268 38.487 0.063 0.000 1.093 112 N HN 0.228 nan 8.380 nan 0.000 0.515 113 S N -1.067 114.729 115.700 0.160 0.000 2.667 113 S HA 0.524 4.994 4.470 0.000 0.000 0.292 113 S C -0.022 174.661 174.600 0.139 0.000 1.108 113 S CA -0.561 57.730 58.200 0.152 0.000 0.992 113 S CB 1.686 64.992 63.200 0.177 0.000 1.269 113 S HN -0.162 nan 8.310 nan 0.000 0.528 114 S N 2.804 118.559 115.700 0.091 0.000 2.605 114 S HA 0.558 5.028 4.470 0.000 0.000 0.308 114 S C -2.761 171.811 174.600 -0.047 0.000 1.113 114 S CA -1.042 57.135 58.200 -0.039 0.000 1.049 114 S CB 1.355 64.517 63.200 -0.063 0.000 1.001 114 S HN 0.660 nan 8.310 nan 0.000 0.480 115 P HA 0.058 nan 4.420 nan 0.000 0.265 115 P C -0.198 177.096 177.300 -0.009 0.000 1.187 115 P CA -0.052 62.932 63.100 -0.193 0.000 0.766 115 P CB 0.404 31.857 31.700 -0.412 0.000 0.820 116 S N 0.973 116.705 115.700 0.054 0.000 2.730 116 S HA 0.197 4.667 4.470 0.000 0.000 0.284 116 S C 0.838 175.459 174.600 0.034 0.000 1.153 116 S CA -0.452 57.775 58.200 0.045 0.000 0.995 116 S CB 0.588 63.822 63.200 0.057 0.000 1.058 116 S HN 0.274 nan 8.310 nan 0.000 0.552 117 D N 0.614 121.033 120.400 0.031 0.000 2.149 117 D HA -0.156 4.484 4.640 0.000 0.000 0.194 117 D C 1.900 178.209 176.300 0.015 0.000 1.001 117 D CA 1.639 55.655 54.000 0.026 0.000 0.849 117 D CB -0.186 40.628 40.800 0.023 0.000 0.939 117 D HN 0.628 nan 8.370 nan 0.000 0.449 118 R N 0.182 120.693 120.500 0.018 0.000 2.075 118 R HA -0.045 4.295 4.340 0.000 0.000 0.226 118 R C 2.139 178.444 176.300 0.008 0.000 1.114 118 R CA 0.888 56.994 56.100 0.010 0.000 0.972 118 R CB 0.065 30.375 30.300 0.016 0.000 0.869 118 R HN 0.258 nan 8.270 nan 0.000 0.437 119 Q N 0.231 120.049 119.800 0.030 0.000 2.124 119 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 119 Q C 2.209 178.192 176.000 -0.027 0.000 0.977 119 Q CA 1.528 57.357 55.803 0.044 0.000 0.850 119 Q CB -0.108 28.711 28.738 0.134 0.000 0.901 119 Q HN 0.426 nan 8.270 nan 0.000 0.429 120 I N 1.273 121.811 120.570 -0.054 0.000 2.113 120 I HA -0.312 3.858 4.170 0.000 0.000 0.238 120 I C 2.274 178.303 176.117 -0.146 0.000 1.070 120 I CA 1.305 62.523 61.300 -0.137 0.000 1.332 120 I CB -0.357 37.622 38.000 -0.036 0.000 1.044 120 I HN 0.257 nan 8.210 nan 0.000 0.402 121 N N 0.749 119.403 118.700 -0.076 0.000 2.133 121 N HA -0.278 4.462 4.740 0.000 0.000 0.193 121 N C 1.805 177.262 175.510 -0.089 0.000 1.012 121 N CA 1.829 54.834 53.050 -0.075 0.000 0.871 121 N CB -0.054 38.405 38.487 -0.046 0.000 1.011 121 N HN 0.388 nan 8.380 nan 0.000 0.435 122 Q N -0.551 119.205 119.800 -0.074 0.000 1.967 122 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 122 Q C 2.095 178.034 176.000 -0.101 0.000 0.985 122 Q CA 1.386 57.151 55.803 -0.063 0.000 0.839 122 Q CB -0.474 28.247 28.738 -0.028 0.000 0.906 122 Q HN 0.398 nan 8.270 nan 0.000 0.423 123 L N 1.218 122.348 121.223 -0.154 0.000 2.051 123 L HA -0.242 4.098 4.340 0.000 0.000 0.214 123 L C 2.250 178.971 176.870 -0.249 0.000 1.076 123 L CA 2.276 56.976 54.840 -0.234 0.000 0.758 123 L CB -0.875 40.934 42.059 -0.418 0.000 0.890 123 L HN 0.200 nan 8.230 nan 0.000 0.433 124 A N -1.142 121.517 122.820 -0.268 0.000 1.865 124 A HA -0.318 4.002 4.320 0.000 0.000 0.217 124 A C 2.171 179.674 177.584 -0.135 0.000 1.191 124 A CA 2.061 53.977 52.037 -0.202 0.000 0.623 124 A CB -0.787 18.109 19.000 -0.174 0.000 0.826 124 A HN 0.681 nan 8.150 nan 0.000 0.444 125 Q N -1.186 118.548 119.800 -0.109 0.000 2.082 125 Q HA -0.266 4.074 4.340 0.000 0.000 0.211 125 Q C 2.304 178.271 176.000 -0.054 0.000 1.002 125 Q CA 2.141 57.899 55.803 -0.074 0.000 0.868 125 Q CB -0.213 28.491 28.738 -0.056 0.000 0.931 125 Q HN 0.619 nan 8.270 nan 0.000 0.414 126 R N -0.156 120.312 120.500 -0.053 0.000 2.299 126 R HA 0.107 4.447 4.340 0.000 0.000 0.197 126 R C 0.175 176.462 176.300 -0.020 0.000 0.971 126 R CA -0.087 55.994 56.100 -0.031 0.000 1.030 126 R CB 0.200 30.483 30.300 -0.028 0.000 0.932 126 R HN 0.130 nan 8.270 nan 0.000 0.477 127 L N -0.782 120.429 121.223 -0.019 0.000 2.375 127 L HA 0.318 4.658 4.340 0.000 0.000 0.271 127 L C 1.038 177.958 176.870 0.084 0.000 1.107 127 L CA -0.497 54.366 54.840 0.039 0.000 0.806 127 L CB 1.577 43.685 42.059 0.082 0.000 1.146 127 L HN 0.095 nan 8.230 nan 0.000 0.447 128 G N 0.861 109.736 108.800 0.125 0.000 3.434 128 G HA2 0.277 4.237 3.960 0.000 0.000 0.197 128 G HA3 0.277 4.237 3.960 0.000 0.000 0.197 128 G C -1.779 173.276 174.900 0.259 0.000 1.559 128 G CA -0.056 45.137 45.100 0.155 0.000 0.852 128 G HN 0.487 nan 8.290 nan 0.000 0.682 129 P HA -0.069 nan 4.420 nan 0.000 0.218 129 P C 0.735 178.015 177.300 -0.033 0.000 1.148 129 P CA 1.504 64.647 63.100 0.072 0.000 0.822 129 P CB 0.060 31.776 31.700 0.027 0.000 0.784 130 E N 0.017 120.218 120.200 0.001 0.000 2.494 130 E HA -0.080 4.270 4.350 0.000 0.000 0.193 130 E C 1.977 178.554 176.600 -0.038 0.000 1.074 130 E CA 0.021 56.385 56.400 -0.060 0.000 0.867 130 E CB -1.735 27.948 29.700 -0.029 0.000 0.924 130 E HN 0.573 nan 8.360 nan 0.000 0.502 131 W N 1.256 122.546 121.300 -0.016 0.000 2.392 131 W HA -0.041 4.619 4.660 0.000 0.000 0.279 131 W C 0.810 177.293 176.519 -0.061 0.000 1.225 131 W CA 0.885 58.231 57.345 0.002 0.000 1.233 131 W CB -0.349 29.140 29.460 0.048 0.000 1.122 131 W HN 0.111 nan 8.180 nan 0.000 0.561 132 E N 1.375 120.966 120.200 -1.014 0.000 2.016 132 E HA -0.147 4.203 4.350 0.000 0.000 0.190 132 E C -0.351 175.962 176.600 -0.479 0.000 0.985 132 E CA 1.441 57.215 56.400 -1.044 0.000 0.802 132 E CB -1.282 27.796 29.700 -1.036 0.000 0.762 132 E HN 0.130 nan 8.360 nan 0.000 0.448 133 P HA -0.171 nan 4.420 nan 0.000 0.219 133 P C 1.389 178.588 177.300 -0.168 0.000 1.146 133 P CA 1.177 64.150 63.100 -0.211 0.000 0.808 133 P CB 0.011 31.616 31.700 -0.158 0.000 0.779 134 M N 0.020 119.531 119.600 -0.148 0.000 2.064 134 M HA -0.125 4.355 4.480 0.000 0.000 0.260 134 M C 1.810 177.990 176.300 -0.200 0.000 1.073 134 M CA 2.003 57.232 55.300 -0.119 0.000 1.124 134 M CB -0.564 32.021 32.600 -0.025 0.000 1.326 134 M HN -0.145 nan 8.290 nan 0.000 0.410 135 V N -0.555 119.204 119.914 -0.258 0.000 2.982 135 V HA -0.198 3.922 4.120 0.000 0.000 0.265 135 V C 1.889 177.839 176.094 -0.240 0.000 1.122 135 V CA 1.326 63.404 62.300 -0.371 0.000 1.143 135 V CB -1.281 30.323 31.823 -0.364 0.000 0.726 135 V HN 0.524 nan 8.190 nan 0.000 0.507 136 L N 1.525 122.633 121.223 -0.191 0.000 2.068 136 L HA -0.029 4.312 4.340 0.000 0.000 0.204 136 L C 2.829 179.653 176.870 -0.076 0.000 1.076 136 L CA 1.646 56.410 54.840 -0.127 0.000 0.753 136 L CB -0.681 41.297 42.059 -0.135 0.000 0.910 136 L HN 0.585 nan 8.230 nan 0.000 0.439 137 S N -0.628 115.019 115.700 -0.089 0.000 2.603 137 S HA 0.010 4.480 4.470 0.000 0.000 0.229 137 S C 1.633 176.208 174.600 -0.040 0.000 0.972 137 S CA 0.387 58.558 58.200 -0.048 0.000 0.935 137 S CB -0.241 62.928 63.200 -0.051 0.000 0.769 137 S HN 0.346 nan 8.310 nan 0.000 0.536 138 L N -0.015 121.145 121.223 -0.105 0.000 2.463 138 L HA 0.352 4.693 4.340 0.000 0.000 0.219 138 L C 1.880 178.776 176.870 0.043 0.000 1.088 138 L CA 0.824 55.580 54.840 -0.140 0.000 0.849 138 L CB -0.058 41.646 42.059 -0.591 0.000 1.012 138 L HN 0.637 nan 8.230 nan 0.000 0.468 139 G N -0.587 108.294 108.800 0.136 0.000 2.559 139 G HA2 -0.108 3.852 3.960 0.000 0.000 0.202 139 G HA3 -0.108 3.852 3.960 0.000 0.000 0.202 139 G C 0.133 175.240 174.900 0.345 0.000 0.992 139 G CA -0.616 44.751 45.100 0.446 0.000 0.764 139 G HN 0.026 nan 8.290 nan 0.000 0.525 140 L N 1.988 123.298 121.223 0.146 0.000 2.421 140 L HA 0.659 4.999 4.340 0.000 0.000 0.263 140 L C 1.275 178.163 176.870 0.030 0.000 1.122 140 L CA -0.002 54.892 54.840 0.090 0.000 0.804 140 L CB 1.433 43.495 42.059 0.004 0.000 1.150 140 L HN 0.405 nan 8.230 nan 0.000 0.457 141 S N 0.027 115.736 115.700 0.014 0.000 2.745 141 S HA 0.163 4.633 4.470 0.000 0.000 0.292 141 S C 0.363 174.913 174.600 -0.083 0.000 1.133 141 S CA -0.587 57.602 58.200 -0.017 0.000 0.998 141 S CB 1.773 64.978 63.200 0.009 0.000 1.087 141 S HN 0.560 nan 8.310 nan 0.000 0.551 142 Q N 0.530 120.267 119.800 -0.105 0.000 2.291 142 Q HA 0.006 4.346 4.340 0.000 0.000 0.205 142 Q C 1.730 177.572 176.000 -0.262 0.000 0.970 142 Q CA 2.186 57.847 55.803 -0.237 0.000 0.876 142 Q CB -1.147 27.499 28.738 -0.152 0.000 0.935 142 Q HN 0.897 nan 8.270 nan 0.000 0.455 143 T N 0.379 114.914 114.554 -0.032 0.000 2.942 143 T HA -0.067 4.283 4.350 0.000 0.000 0.265 143 T C 0.999 175.728 174.700 0.048 0.000 1.062 143 T CA 0.995 63.151 62.100 0.095 0.000 1.139 143 T CB -0.168 68.760 68.868 0.101 0.000 0.883 143 T HN 0.334 nan 8.240 nan 0.000 0.468 144 D N 1.575 121.975 120.400 -0.001 0.000 2.087 144 D HA -0.051 4.589 4.640 0.000 0.000 0.192 144 D C 2.186 178.489 176.300 0.006 0.000 0.993 144 D CA 0.996 55.007 54.000 0.017 0.000 0.828 144 D CB -0.304 40.508 40.800 0.021 0.000 0.968 144 D HN 0.326 nan 8.370 nan 0.000 0.448 145 I N 0.586 121.108 120.570 -0.081 0.000 2.145 145 I HA -0.328 3.842 4.170 0.000 0.000 0.244 145 I C 2.386 178.483 176.117 -0.033 0.000 1.075 145 I CA 1.279 62.528 61.300 -0.085 0.000 1.332 145 I CB -0.479 37.326 38.000 -0.324 0.000 1.033 145 I HN 0.033 nan 8.210 nan 0.000 0.410 146 Y N 0.814 121.136 120.300 0.037 0.000 2.333 146 Y HA -0.174 4.376 4.550 0.000 0.000 0.290 146 Y C 2.658 178.573 175.900 0.026 0.000 1.144 146 Y CA 0.978 59.096 58.100 0.029 0.000 1.228 146 Y CB -0.690 37.774 38.460 0.007 0.000 0.985 146 Y HN 0.084 nan 8.280 nan 0.000 0.542 147 R N -1.264 119.327 120.500 0.151 0.000 2.062 147 R HA -0.116 4.224 4.340 0.000 0.000 0.229 147 R C 2.300 178.620 176.300 0.033 0.000 1.128 147 R CA 1.481 57.626 56.100 0.074 0.000 0.960 147 R CB -0.778 29.552 30.300 0.050 0.000 0.855 147 R HN 0.292 nan 8.270 nan 0.000 0.432 148 C N 0.972 120.311 119.300 0.066 0.000 2.418 148 C HA -0.112 4.348 4.460 0.000 0.000 0.280 148 C C 2.321 177.357 174.990 0.076 0.000 1.223 148 C CA 0.725 59.779 59.018 0.061 0.000 1.736 148 C CB -0.754 27.079 27.740 0.155 0.000 2.056 148 C HN 0.484 nan 8.230 nan 0.000 0.459 149 K N 1.205 121.705 120.400 0.166 0.000 2.052 149 K HA -0.272 4.048 4.320 0.000 0.000 0.215 149 K C 2.221 178.873 176.600 0.087 0.000 1.053 149 K CA 2.100 58.488 56.287 0.167 0.000 0.934 149 K CB -0.539 32.091 32.500 0.217 0.000 0.717 149 K HN 0.555 nan 8.250 nan 0.000 0.450 150 A N 1.784 124.645 122.820 0.067 0.000 1.898 150 A HA -0.151 4.169 4.320 0.000 0.000 0.216 150 A C 1.737 179.295 177.584 -0.043 0.000 1.181 150 A CA 1.521 53.566 52.037 0.014 0.000 0.620 150 A CB -0.382 18.632 19.000 0.023 0.000 0.819 150 A HN 0.262 nan 8.150 nan 0.000 0.442 151 N N -0.312 118.317 118.700 -0.117 0.000 2.550 151 N HA -0.047 4.693 4.740 0.000 0.000 0.186 151 N C -0.381 174.921 175.510 -0.347 0.000 1.110 151 N CA 0.777 53.666 53.050 -0.268 0.000 0.912 151 N CB -0.247 37.997 38.487 -0.406 0.000 0.968 151 N HN 0.750 nan 8.380 nan 0.000 0.448 152 H N -1.255 117.819 119.070 0.006 0.000 2.695 152 H HA 0.127 4.683 4.556 0.000 0.000 0.222 152 H C -1.710 173.598 175.328 -0.034 0.000 1.412 152 H CA -1.340 54.706 56.048 -0.004 0.000 1.347 152 H CB 1.495 31.253 29.762 -0.007 0.000 1.858 152 H HN 0.049 nan 8.280 nan 0.000 0.519 153 P HA -0.248 nan 4.420 nan 0.000 0.203 153 P C 0.149 177.345 177.300 -0.174 0.000 1.002 153 P CA 1.352 64.340 63.100 -0.186 0.000 0.964 153 P CB 0.152 31.587 31.700 -0.443 0.000 0.727 154 H N 0.793 119.902 119.070 0.065 0.000 2.964 154 H HA 0.147 4.703 4.556 0.000 0.000 0.328 154 H C 0.713 176.063 175.328 0.036 0.000 1.030 154 H CA 0.364 56.439 56.048 0.045 0.000 1.445 154 H CB -0.781 29.000 29.762 0.032 0.000 1.449 154 H HN 0.331 nan 8.280 nan 0.000 0.581 155 N N 1.955 120.720 118.700 0.109 0.000 3.174 155 N HA -0.175 4.565 4.740 0.000 0.000 0.262 155 N C -0.158 175.346 175.510 -0.011 0.000 1.657 155 N CA 0.346 53.416 53.050 0.032 0.000 1.671 155 N CB -0.820 37.669 38.487 0.004 0.000 0.798 155 N HN 0.269 nan 8.380 nan 0.000 0.491 156 V N 2.193 122.090 119.914 -0.029 0.000 2.719 156 V HA -0.126 3.994 4.120 0.000 0.000 0.252 156 V C 2.224 178.196 176.094 -0.204 0.000 1.065 156 V CA 2.009 64.257 62.300 -0.086 0.000 1.086 156 V CB -0.335 31.462 31.823 -0.045 0.000 0.700 156 V HN 0.765 nan 8.190 nan 0.000 0.467 157 Q N 0.863 120.567 119.800 -0.160 0.000 2.030 157 Q HA -0.197 4.144 4.340 0.000 0.000 0.204 157 Q C 2.441 178.310 176.000 -0.218 0.000 0.986 157 Q CA 2.548 58.242 55.803 -0.181 0.000 0.843 157 Q CB -0.803 27.857 28.738 -0.130 0.000 0.904 157 Q HN 0.496 nan 8.270 nan 0.000 0.420 158 S N -0.090 115.457 115.700 -0.254 0.000 2.383 158 S HA -0.219 4.251 4.470 0.000 0.000 0.229 158 S C 1.800 176.269 174.600 -0.219 0.000 1.030 158 S CA 1.464 59.413 58.200 -0.419 0.000 1.002 158 S CB -0.203 62.468 63.200 -0.882 0.000 0.829 158 S HN 0.487 nan 8.310 nan 0.000 0.467 159 Q N 0.215 119.954 119.800 -0.102 0.000 1.993 159 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 159 Q C 2.237 178.056 176.000 -0.302 0.000 0.984 159 Q CA 1.667 57.451 55.803 -0.032 0.000 0.837 159 Q CB -0.485 28.190 28.738 -0.105 0.000 0.902 159 Q HN 0.392 nan 8.270 nan 0.000 0.423 160 V N 0.658 120.188 119.914 -0.640 0.000 2.546 160 V HA -0.219 3.901 4.120 0.000 0.000 0.254 160 V C 2.156 178.210 176.094 -0.066 0.000 1.076 160 V CA 1.249 63.158 62.300 -0.652 0.000 1.087 160 V CB -0.525 30.905 31.823 -0.655 0.000 0.674 160 V HN 0.182 nan 8.190 nan 0.000 0.470 161 V N -0.253 119.632 119.914 -0.049 0.000 2.302 161 V HA -0.226 3.894 4.120 0.000 0.000 0.243 161 V C 2.451 178.624 176.094 0.131 0.000 1.036 161 V CA 2.150 64.491 62.300 0.068 0.000 1.020 161 V CB -0.356 31.466 31.823 -0.001 0.000 0.657 161 V HN 0.618 nan 8.190 nan 0.000 0.453 162 E N 0.280 120.546 120.200 0.110 0.000 2.097 162 E HA -0.277 4.073 4.350 0.000 0.000 0.196 162 E C 2.183 178.845 176.600 0.104 0.000 1.000 162 E CA 1.651 58.129 56.400 0.130 0.000 0.804 162 E CB -0.321 29.472 29.700 0.155 0.000 0.740 162 E HN 0.556 nan 8.360 nan 0.000 0.454 163 A N 0.038 122.897 122.820 0.066 0.000 1.892 163 A HA -0.206 4.114 4.320 0.000 0.000 0.218 163 A C 1.951 179.483 177.584 -0.087 0.000 1.188 163 A CA 1.709 53.754 52.037 0.012 0.000 0.631 163 A CB -0.932 18.088 19.000 0.034 0.000 0.822 163 A HN 0.408 nan 8.150 nan 0.000 0.447 164 F N -0.522 119.475 119.950 0.079 0.000 2.367 164 F HA 0.023 4.550 4.527 0.000 0.000 0.298 164 F C 2.109 178.051 175.800 0.236 0.000 1.094 164 F CA 0.430 58.517 58.000 0.144 0.000 1.409 164 F CB -0.026 38.996 39.000 0.037 0.000 1.064 164 F HN 0.105 nan 8.300 nan 0.000 0.528 165 I N -0.002 120.735 120.570 0.279 0.000 2.252 165 I HA -0.219 3.951 4.170 0.000 0.000 0.245 165 I C 2.363 178.568 176.117 0.147 0.000 1.102 165 I CA 1.266 62.676 61.300 0.185 0.000 1.385 165 I CB -0.949 37.128 38.000 0.127 0.000 1.064 165 I HN 0.141 nan 8.210 nan 0.000 0.414 166 R N -0.116 120.468 120.500 0.141 0.000 2.082 166 R HA -0.249 4.091 4.340 0.000 0.000 0.234 166 R C 2.175 178.565 176.300 0.149 0.000 1.136 166 R CA 1.941 58.114 56.100 0.120 0.000 0.935 166 R CB -1.275 29.090 30.300 0.108 0.000 0.842 166 R HN 0.485 nan 8.270 nan 0.000 0.430 167 W N 2.507 123.769 121.300 -0.062 0.000 2.331 167 W HA -0.202 4.458 4.660 0.000 0.000 0.291 167 W C 2.234 178.684 176.519 -0.113 0.000 1.214 167 W CA 1.504 58.754 57.345 -0.158 0.000 1.228 167 W CB -0.108 29.156 29.460 -0.327 0.000 1.135 167 W HN -0.021 nan 8.180 nan 0.000 0.537 168 R N 0.397 120.781 120.500 -0.193 0.000 2.127 168 R HA -0.068 4.272 4.340 0.000 0.000 0.217 168 R C 1.859 178.022 176.300 -0.229 0.000 1.074 168 R CA 1.484 57.298 56.100 -0.475 0.000 0.991 168 R CB -0.582 29.607 30.300 -0.184 0.000 0.895 168 R HN 0.351 nan 8.270 nan 0.000 0.450 169 Q N -0.236 119.523 119.800 -0.068 0.000 2.435 169 Q HA -0.062 4.279 4.340 0.000 0.000 0.207 169 Q C 1.955 177.961 176.000 0.010 0.000 0.956 169 Q CA 0.771 56.561 55.803 -0.021 0.000 0.917 169 Q CB 0.165 28.912 28.738 0.015 0.000 0.997 169 Q HN 0.253 nan 8.270 nan 0.000 0.497 170 R N -0.197 120.347 120.500 0.073 0.000 2.075 170 R HA -0.005 4.335 4.340 0.000 0.000 0.220 170 R C 0.569 176.968 176.300 0.165 0.000 1.118 170 R CA 0.794 56.991 56.100 0.162 0.000 0.986 170 R CB 0.340 30.850 30.300 0.350 0.000 0.884 170 R HN 0.107 nan 8.270 nan 0.000 0.439 171 F N 1.053 120.838 119.950 -0.275 0.000 2.639 171 F HA 0.409 4.936 4.527 0.000 0.000 0.300 171 F C 1.544 177.185 175.800 -0.265 0.000 1.109 171 F CA -0.363 57.478 58.000 -0.265 0.000 1.335 171 F CB -0.162 38.637 39.000 -0.335 0.000 1.014 171 F HN 0.242 nan 8.300 nan 0.000 0.537 172 G N 2.495 111.259 108.800 -0.060 0.000 2.699 172 G HA2 -0.498 3.462 3.960 0.000 0.000 0.408 172 G HA3 -0.498 3.462 3.960 0.000 0.000 0.408 172 G C 1.794 176.629 174.900 -0.107 0.000 1.112 172 G CA 1.729 46.774 45.100 -0.091 0.000 0.885 172 G HN 0.477 nan 8.290 nan 0.000 0.690 173 K N -0.241 120.126 120.400 -0.056 0.000 2.052 173 K HA -0.241 4.079 4.320 0.000 0.000 0.215 173 K C 2.300 178.877 176.600 -0.038 0.000 1.053 173 K CA 2.273 58.538 56.287 -0.037 0.000 0.934 173 K CB -0.565 31.927 32.500 -0.012 0.000 0.717 173 K HN 0.630 nan 8.250 nan 0.000 0.450 174 Q N 0.534 120.327 119.800 -0.012 0.000 2.591 174 Q HA 0.044 4.384 4.340 0.000 0.000 0.219 174 Q C 0.447 176.418 176.000 -0.048 0.000 0.981 174 Q CA 0.430 56.251 55.803 0.029 0.000 0.945 174 Q CB 0.042 28.851 28.738 0.119 0.000 0.985 174 Q HN 0.488 nan 8.270 nan 0.000 0.542 175 A N 1.562 124.234 122.820 -0.246 0.000 3.258 175 A HA 0.168 4.489 4.320 0.000 0.000 0.275 175 A C 0.556 178.030 177.584 -0.183 0.000 1.452 175 A CA -0.489 51.175 52.037 -0.621 0.000 1.120 175 A CB -0.466 17.772 19.000 -1.271 0.000 1.107 175 A HN 0.262 nan 8.150 nan 0.000 0.651 176 T N -3.813 110.775 114.554 0.057 0.000 2.788 176 T HA 0.403 4.753 4.350 0.000 0.000 0.287 176 T C 0.755 175.573 174.700 0.197 0.000 1.007 176 T CA -0.192 61.982 62.100 0.124 0.000 1.005 176 T CB 0.215 69.166 68.868 0.138 0.000 1.012 176 T HN 0.176 nan 8.240 nan 0.000 0.530 177 F N 0.476 120.516 119.950 0.150 0.000 2.269 177 F HA -0.001 4.526 4.527 0.000 0.000 0.301 177 F C 2.792 178.669 175.800 0.128 0.000 1.082 177 F CA 1.246 59.321 58.000 0.123 0.000 1.360 177 F CB -0.544 38.484 39.000 0.047 0.000 1.041 177 F HN 0.581 nan 8.300 nan 0.000 0.512 178 Q N 0.442 120.408 119.800 0.276 0.000 2.061 178 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 178 Q C 2.238 178.361 176.000 0.205 0.000 0.984 178 Q CA 2.417 58.336 55.803 0.193 0.000 0.846 178 Q CB -0.584 28.231 28.738 0.129 0.000 0.902 178 Q HN 0.249 nan 8.270 nan 0.000 0.421 179 S N 0.188 116.016 115.700 0.214 0.000 2.359 179 S HA -0.148 4.322 4.470 0.000 0.000 0.224 179 S C 1.873 176.545 174.600 0.119 0.000 1.035 179 S CA 1.478 59.804 58.200 0.210 0.000 1.018 179 S CB -0.477 62.948 63.200 0.375 0.000 0.876 179 S HN 0.401 nan 8.310 nan 0.000 0.448 180 L N 0.833 122.108 121.223 0.087 0.000 2.017 180 L HA -0.176 4.164 4.340 0.000 0.000 0.208 180 L C 2.656 179.543 176.870 0.029 0.000 1.073 180 L CA 1.627 56.443 54.840 -0.040 0.000 0.745 180 L CB -0.861 41.159 42.059 -0.065 0.000 0.894 180 L HN 0.438 nan 8.230 nan 0.000 0.432 181 H N 1.142 120.244 119.070 0.054 0.000 2.289 181 H HA -0.193 4.363 4.556 0.000 0.000 0.296 181 H C 2.034 177.375 175.328 0.021 0.000 1.091 181 H CA 2.591 58.666 56.048 0.044 0.000 1.274 181 H CB -0.050 29.750 29.762 0.064 0.000 1.364 181 H HN 0.354 nan 8.280 nan 0.000 0.490 182 N N -0.239 118.590 118.700 0.215 0.000 2.043 182 N HA -0.131 4.609 4.740 0.000 0.000 0.193 182 N C 2.192 177.719 175.510 0.029 0.000 1.037 182 N CA 1.350 54.482 53.050 0.137 0.000 0.851 182 N CB -0.898 37.659 38.487 0.117 0.000 1.027 182 N HN 0.433 nan 8.380 nan 0.000 0.422 183 G N 1.477 110.275 108.800 -0.004 0.000 2.628 183 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 183 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 183 G C 1.446 176.307 174.900 -0.065 0.000 1.240 183 G CA 1.087 46.154 45.100 -0.055 0.000 0.792 183 G HN 0.231 nan 8.290 nan 0.000 0.593 184 L N -0.253 120.917 121.223 -0.088 0.000 2.010 184 L HA -0.239 4.101 4.340 0.000 0.000 0.219 184 L C 3.059 179.869 176.870 -0.101 0.000 1.077 184 L CA 2.005 56.781 54.840 -0.106 0.000 0.773 184 L CB -0.447 41.513 42.059 -0.164 0.000 0.892 184 L HN 0.225 nan 8.230 nan 0.000 0.436 185 R N -0.489 119.944 120.500 -0.113 0.000 2.088 185 R HA -0.217 4.123 4.340 0.000 0.000 0.232 185 R C 2.394 178.673 176.300 -0.037 0.000 1.136 185 R CA 1.736 57.796 56.100 -0.068 0.000 0.926 185 R CB -0.542 29.748 30.300 -0.017 0.000 0.837 185 R HN 0.407 nan 8.270 nan 0.000 0.429 186 A N -0.044 122.762 122.820 -0.023 0.000 1.915 186 A HA -0.200 4.120 4.320 0.000 0.000 0.220 186 A C 1.965 179.529 177.584 -0.033 0.000 1.198 186 A CA 1.979 54.003 52.037 -0.020 0.000 0.647 186 A CB -0.786 18.203 19.000 -0.019 0.000 0.825 186 A HN 0.311 nan 8.150 nan 0.000 0.456 187 V N 0.767 120.654 119.914 -0.045 0.000 3.416 187 V HA 0.110 4.230 4.120 0.000 0.000 0.334 187 V C -0.293 175.776 176.094 -0.043 0.000 1.271 187 V CA 0.157 62.428 62.300 -0.048 0.000 1.274 187 V CB -1.648 30.141 31.823 -0.056 0.000 1.153 187 V HN 0.585 nan 8.190 nan 0.000 0.433 188 E N -0.236 119.941 120.200 -0.038 0.000 2.513 188 E HA -0.173 4.178 4.350 0.000 0.000 0.156 188 E C -0.588 175.988 176.600 -0.039 0.000 1.740 188 E CA 0.626 57.006 56.400 -0.034 0.000 0.646 188 E CB -1.029 28.655 29.700 -0.028 0.000 1.080 188 E HN 0.382 nan 8.360 nan 0.000 0.345 189 V N 1.679 121.561 119.914 -0.052 0.000 2.924 189 V HA 0.071 4.191 4.120 0.000 0.000 0.300 189 V C -0.148 175.895 176.094 -0.085 0.000 1.227 189 V CA -0.967 61.297 62.300 -0.060 0.000 0.954 189 V CB 2.213 34.002 31.823 -0.056 0.000 1.055 189 V HN 0.378 nan 8.190 nan 0.000 0.429 190 D N 6.043 126.393 120.400 -0.083 0.000 2.554 190 D HA 0.060 4.700 4.640 0.000 0.000 0.251 190 D C -1.566 174.642 176.300 -0.154 0.000 1.213 190 D CA -0.930 53.008 54.000 -0.103 0.000 0.900 190 D CB 1.654 42.396 40.800 -0.098 0.000 1.135 190 D HN 0.230 nan 8.370 nan 0.000 0.522 191 P HA -0.109 nan 4.420 nan 0.000 0.228 191 P C 1.133 178.302 177.300 -0.218 0.000 1.151 191 P CA 0.786 63.679 63.100 -0.344 0.000 0.770 191 P CB 0.082 31.431 31.700 -0.585 0.000 0.786 192 S N -1.262 114.343 115.700 -0.158 0.000 2.474 192 S HA -0.092 4.378 4.470 0.000 0.000 0.235 192 S C 1.841 176.279 174.600 -0.270 0.000 0.997 192 S CA 0.491 58.595 58.200 -0.160 0.000 0.949 192 S CB -1.420 61.669 63.200 -0.186 0.000 0.766 192 S HN 0.109 nan 8.310 nan 0.000 0.517 193 L N 0.515 121.579 121.223 -0.263 0.000 2.089 193 L HA -0.137 4.203 4.340 0.000 0.000 0.213 193 L C 2.485 179.298 176.870 -0.095 0.000 1.079 193 L CA 1.561 56.269 54.840 -0.221 0.000 0.758 193 L CB -0.511 41.459 42.059 -0.149 0.000 0.891 193 L HN 0.406 nan 8.230 nan 0.000 0.433 194 L N -1.075 120.120 121.223 -0.047 0.000 2.141 194 L HA -0.244 4.096 4.340 0.000 0.000 0.209 194 L C 2.445 179.330 176.870 0.024 0.000 1.094 194 L CA 0.822 55.686 54.840 0.039 0.000 0.763 194 L CB -0.268 41.860 42.059 0.115 0.000 0.908 194 L HN 0.316 nan 8.230 nan 0.000 0.437 195 L N -0.838 120.400 121.223 0.025 0.000 2.027 195 L HA -0.250 4.090 4.340 0.000 0.000 0.206 195 L C 2.581 179.542 176.870 0.153 0.000 1.074 195 L CA 1.421 56.305 54.840 0.074 0.000 0.745 195 L CB -0.384 41.741 42.059 0.110 0.000 0.898 195 L HN 0.381 nan 8.230 nan 0.000 0.433 196 H N -0.702 118.361 119.070 -0.012 0.000 2.423 196 H HA -0.169 4.387 4.556 0.000 0.000 0.297 196 H C 1.819 177.137 175.328 -0.016 0.000 1.075 196 H CA 1.399 57.438 56.048 -0.014 0.000 1.342 196 H CB 0.043 29.796 29.762 -0.014 0.000 1.395 196 H HN 0.427 nan 8.280 nan 0.000 0.530 197 M N -0.177 119.490 119.600 0.111 0.000 2.493 197 M HA 0.230 4.710 4.480 0.000 0.000 0.244 197 M C -0.598 175.722 176.300 0.033 0.000 1.182 197 M CA 0.832 56.166 55.300 0.057 0.000 0.981 197 M CB 0.362 32.988 32.600 0.043 0.000 1.551 197 M HN -0.072 nan 8.290 nan 0.000 0.476 198 L N 1.381 122.612 121.223 0.013 0.000 2.488 198 L HA 0.601 4.941 4.340 0.000 0.000 0.250 198 L C -0.814 176.042 176.870 -0.024 0.000 1.280 198 L CA -0.069 54.749 54.840 -0.036 0.000 0.929 198 L CB 0.524 42.511 42.059 -0.121 0.000 1.200 198 L HN 0.392 nan 8.230 nan 0.000 0.495 199 E N 0.000 120.191 120.200 -0.015 0.000 2.725 199 E HA 0.000 4.350 4.350 0.000 0.000 0.291 199 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 199 E CB 0.000 29.688 29.700 -0.019 0.000 0.812 199 E HN 0.000 nan 8.360 nan 0.000 0.440