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 2x74_1_C DATA FIRST_RESID 117 DATA SEQUENCE RPQKPFDKFF XDYIGPLPPS QGYLYVLVVV DGXTGFTWLY PTKAPSTSAT DATA SEQUENCE VKSLNVLTSI AIPRVIHSDQ GAAFTSSTFA EWAKERGIHL EFSTXXXXXX DATA SEQUENCE XXXXXRKNSD XKRLLTKLLV GRPTKWYDLL PVVQLAXNNT YSPVLKYTPH DATA SEQUENCE QLLFGIDSNT PFANQDTLDL TREEELSLLQ EIRTSLYHP 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 R HA 0.000 nan 4.340 nan 0.000 0.208 117 R C 0.000 176.297 176.300 -0.005 0.000 0.893 117 R CA 0.000 56.100 56.100 0.001 0.000 0.921 117 R CB 0.000 30.306 30.300 0.011 0.000 0.687 118 P HA 0.126 nan 4.420 nan 0.000 0.276 118 P C -0.197 177.091 177.300 -0.021 0.000 1.230 118 P CA 0.148 63.245 63.100 -0.006 0.000 0.776 118 P CB 1.236 32.958 31.700 0.037 0.000 0.888 119 Q N 1.335 121.112 119.800 -0.039 0.000 2.259 119 Q HA 0.035 4.374 4.340 -0.000 0.000 0.201 119 Q C 0.758 176.732 176.000 -0.043 0.000 0.938 119 Q CA 1.241 57.021 55.803 -0.038 0.000 0.872 119 Q CB 0.483 29.198 28.738 -0.039 0.000 0.971 119 Q HN 0.645 nan 8.270 nan 0.000 0.494 120 K N -0.406 119.962 120.400 -0.054 0.000 2.469 120 K HA 0.554 4.874 4.320 -0.000 0.000 0.268 120 K C -2.912 173.628 176.600 -0.100 0.000 1.027 120 K CA -2.017 54.230 56.287 -0.067 0.000 0.893 120 K CB 0.925 33.396 32.500 -0.048 0.000 1.460 120 K HN -0.320 nan 8.250 nan 0.000 0.449 121 P HA 0.076 nan 4.420 nan 0.000 0.267 121 P C -0.762 176.387 177.300 -0.250 0.000 1.200 121 P CA 0.356 63.249 63.100 -0.345 0.000 0.772 121 P CB -0.178 31.173 31.700 -0.582 0.000 0.855 122 F N -0.864 119.090 119.950 0.007 0.000 2.988 122 F HA -0.256 4.271 4.527 -0.000 0.000 0.287 122 F C 1.065 176.642 175.800 -0.372 0.000 0.781 122 F CA 0.479 58.397 58.000 -0.138 0.000 1.221 122 F CB -1.896 37.101 39.000 -0.004 0.000 1.392 122 F HN 0.312 nan 8.300 nan 0.000 0.425 123 D N 0.347 120.628 120.400 -0.198 0.000 2.323 123 D HA 0.110 4.750 4.640 -0.000 0.000 0.218 123 D C 0.686 176.797 176.300 -0.315 0.000 0.973 123 D CA 0.965 54.840 54.000 -0.208 0.000 0.890 123 D CB 0.364 41.096 40.800 -0.113 0.000 1.011 123 D HN 0.243 nan 8.370 nan 0.000 0.499 124 K N -0.020 120.179 120.400 -0.334 0.000 2.507 124 K HA 0.276 4.596 4.320 -0.000 0.000 0.251 124 K C -1.589 174.872 176.600 -0.232 0.000 0.943 124 K CA -0.615 55.490 56.287 -0.303 0.000 0.794 124 K CB 0.933 33.341 32.500 -0.153 0.000 1.188 124 K HN -0.177 nan 8.250 nan 0.000 0.428 125 F N 3.163 123.090 119.950 -0.038 0.000 2.458 125 F HA 0.537 5.064 4.527 -0.000 0.000 0.330 125 F C 0.042 175.754 175.800 -0.148 0.000 1.082 125 F CA -0.644 57.393 58.000 0.062 0.000 0.995 125 F CB 0.823 39.890 39.000 0.113 0.000 1.170 125 F HN 0.366 nan 8.300 nan 0.000 0.478 129 Y N 0.411 120.904 120.300 0.322 0.000 2.376 129 Y HA 0.586 5.136 4.550 -0.000 0.000 0.325 129 Y C 0.624 176.643 175.900 0.199 0.000 1.199 129 Y CA -0.392 57.856 58.100 0.246 0.000 1.206 129 Y CB 1.155 39.724 38.460 0.181 0.000 1.229 129 Y HN 0.335 nan 8.280 nan 0.000 0.480 130 I N -0.696 120.086 120.570 0.353 0.000 3.133 130 I HA 1.035 5.205 4.170 -0.000 0.000 0.311 130 I C 0.468 176.711 176.117 0.210 0.000 1.072 130 I CA -0.713 60.713 61.300 0.210 0.000 1.015 130 I CB 1.832 39.873 38.000 0.068 0.000 1.233 130 I HN 0.718 nan 8.210 nan 0.000 0.473 131 G N 1.824 110.644 108.800 0.033 0.000 2.545 131 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.216 131 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.216 131 G C -2.786 172.109 174.900 -0.008 0.000 1.314 131 G CA -0.414 44.610 45.100 -0.127 0.000 0.906 131 G HN 0.803 nan 8.290 nan 0.000 0.563 132 P HA 0.490 nan 4.420 nan 0.000 0.269 132 P C -0.065 177.008 177.300 -0.377 0.000 1.209 132 P CA 0.072 62.781 63.100 -0.651 0.000 0.776 132 P CB 0.544 32.031 31.700 -0.355 0.000 0.876 133 L N 3.017 124.001 121.223 -0.398 0.000 2.313 133 L HA 0.500 4.840 4.340 -0.000 0.000 0.268 133 L C -2.167 174.701 176.870 -0.003 0.000 1.010 133 L CA -2.804 51.889 54.840 -0.246 0.000 0.814 133 L CB 1.190 42.921 42.059 -0.547 0.000 1.304 133 L HN 0.177 nan 8.230 nan 0.000 0.441 134 P HA -0.009 nan 4.420 nan 0.000 0.266 134 P C -2.500 175.006 177.300 0.344 0.000 1.186 134 P CA -0.538 62.682 63.100 0.200 0.000 0.767 134 P CB -0.324 31.510 31.700 0.224 0.000 0.820 135 P HA 0.013 nan 4.420 nan 0.000 0.271 135 P C -0.563 176.771 177.300 0.056 0.000 1.226 135 P CA 0.449 63.627 63.100 0.131 0.000 0.765 135 P CB 0.502 32.228 31.700 0.044 0.000 0.835 136 S N 3.262 118.909 115.700 -0.089 0.000 2.733 136 S HA 0.154 4.624 4.470 -0.000 0.000 0.307 136 S C 0.248 174.678 174.600 -0.283 0.000 1.127 136 S CA -0.300 57.682 58.200 -0.363 0.000 1.097 136 S CB -0.163 62.362 63.200 -1.124 0.000 1.003 136 S HN 0.428 nan 8.310 nan 0.000 0.477 137 Q N 2.627 122.311 119.800 -0.193 0.000 2.461 137 Q HA -0.238 4.102 4.340 -0.000 0.000 0.273 137 Q C 0.877 176.721 176.000 -0.259 0.000 1.163 137 Q CA 0.929 56.614 55.803 -0.197 0.000 0.929 137 Q CB -1.777 26.803 28.738 -0.263 0.000 1.334 137 Q HN 1.475 nan 8.270 nan 0.000 0.499 138 G N -1.939 106.729 108.800 -0.219 0.000 2.157 138 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.248 138 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.248 138 G C -0.381 174.316 174.900 -0.339 0.000 0.979 138 G CA 0.285 45.218 45.100 -0.279 0.000 0.650 138 G HN 0.362 nan 8.290 nan 0.000 0.529 139 Y N -0.882 119.345 120.300 -0.123 0.000 2.361 139 Y HA 0.707 5.257 4.550 -0.000 0.000 0.332 139 Y C 1.349 177.427 175.900 0.296 0.000 1.101 139 Y CA -0.655 57.471 58.100 0.043 0.000 1.137 139 Y CB 1.526 39.940 38.460 -0.076 0.000 1.207 139 Y HN -0.022 nan 8.280 nan 0.000 0.463 140 L N 1.509 123.041 121.223 0.514 0.000 3.076 140 L HA 0.286 4.626 4.340 -0.000 0.000 0.271 140 L C -1.087 175.674 176.870 -0.182 0.000 1.152 140 L CA -0.045 54.913 54.840 0.197 0.000 0.996 140 L CB 0.639 42.676 42.059 -0.037 0.000 1.453 140 L HN 0.528 nan 8.230 nan 0.000 0.571 141 Y N -0.688 119.832 120.300 0.366 0.000 2.545 141 Y HA 0.604 5.154 4.550 -0.000 0.000 0.348 141 Y C -0.380 175.735 175.900 0.359 0.000 1.002 141 Y CA -1.066 57.194 58.100 0.266 0.000 1.039 141 Y CB 2.270 40.850 38.460 0.199 0.000 1.271 141 Y HN -0.457 nan 8.280 nan 0.000 0.467 142 V N 3.455 123.627 119.914 0.429 0.000 2.443 142 V HA 0.247 4.367 4.120 -0.000 0.000 0.293 142 V C -0.855 175.412 176.094 0.289 0.000 1.021 142 V CA -0.774 61.723 62.300 0.329 0.000 0.848 142 V CB 1.575 33.476 31.823 0.131 0.000 0.998 142 V HN 0.539 nan 8.190 nan 0.000 0.424 143 L N 7.253 128.591 121.223 0.191 0.000 2.456 143 L HA 0.340 4.680 4.340 -0.000 0.000 0.277 143 L C -0.093 176.814 176.870 0.062 0.000 1.124 143 L CA 0.720 55.467 54.840 -0.156 0.000 0.880 143 L CB 0.866 42.790 42.059 -0.224 0.000 1.192 143 L HN 0.465 nan 8.230 nan 0.000 0.463 144 V N 6.448 126.382 119.914 0.033 0.000 2.383 144 V HA 0.382 4.502 4.120 -0.000 0.000 0.275 144 V C -0.136 176.035 176.094 0.128 0.000 1.036 144 V CA -0.560 61.795 62.300 0.091 0.000 0.889 144 V CB 1.413 33.278 31.823 0.070 0.000 0.985 144 V HN 0.495 nan 8.190 nan 0.000 0.459 145 V N 6.055 126.099 119.914 0.218 0.000 2.409 145 V HA 0.405 4.525 4.120 -0.000 0.000 0.290 145 V C -0.227 176.113 176.094 0.411 0.000 1.017 145 V CA -0.545 61.916 62.300 0.268 0.000 0.841 145 V CB 1.771 33.716 31.823 0.202 0.000 1.003 145 V HN 0.598 nan 8.190 nan 0.000 0.426 146 V N 3.320 123.479 119.914 0.407 0.000 2.435 146 V HA 0.345 4.465 4.120 -0.000 0.000 0.290 146 V C -0.000 176.463 176.094 0.616 0.000 1.030 146 V CA -0.593 61.957 62.300 0.418 0.000 0.881 146 V CB 1.946 33.926 31.823 0.261 0.000 0.983 146 V HN 0.956 nan 8.190 nan 0.000 0.445 147 D N 3.702 124.493 120.400 0.652 0.000 2.390 147 D HA 0.382 5.022 4.640 -0.000 0.000 0.249 147 D C 0.805 177.340 176.300 0.392 0.000 1.144 147 D CA 0.422 54.810 54.000 0.647 0.000 0.880 147 D CB 1.378 42.522 40.800 0.573 0.000 1.182 147 D HN 0.710 nan 8.370 nan 0.000 0.451 151 G N 1.521 110.376 108.800 0.091 0.000 2.148 151 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.254 151 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.254 151 G C -0.113 174.837 174.900 0.085 0.000 0.981 151 G CA 0.021 45.173 45.100 0.087 0.000 0.670 151 G HN 0.856 nan 8.290 nan 0.000 0.528 152 F N 2.720 122.624 119.950 -0.076 0.000 2.504 152 F HA 0.488 5.015 4.527 -0.000 0.000 0.369 152 F C 0.867 176.479 175.800 -0.313 0.000 1.082 152 F CA 0.696 58.542 58.000 -0.256 0.000 1.216 152 F CB 0.838 39.573 39.000 -0.442 0.000 1.108 152 F HN 0.022 nan 8.300 nan 0.000 0.554 153 T N 6.538 120.706 114.554 -0.644 0.000 2.749 153 T HA 0.156 4.506 4.350 -0.000 0.000 0.287 153 T C -0.651 173.754 174.700 -0.492 0.000 0.970 153 T CA -0.332 61.548 62.100 -0.366 0.000 0.980 153 T CB 0.351 69.056 68.868 -0.271 0.000 0.924 153 T HN 0.434 nan 8.240 nan 0.000 0.456 154 W N 4.265 125.558 121.300 -0.013 0.000 2.314 154 W HA 0.406 5.065 4.660 -0.000 0.000 0.310 154 W C -0.596 175.795 176.519 -0.213 0.000 1.075 154 W CA -0.990 56.280 57.345 -0.126 0.000 1.253 154 W CB 0.710 30.137 29.460 -0.054 0.000 1.238 154 W HN 0.401 nan 8.180 nan 0.000 0.440 155 L N 5.440 126.593 121.223 -0.117 0.000 2.288 155 L HA 0.249 4.589 4.340 -0.000 0.000 0.283 155 L C -0.891 175.892 176.870 -0.145 0.000 1.072 155 L CA -0.721 54.071 54.840 -0.078 0.000 0.862 155 L CB -0.155 41.869 42.059 -0.057 0.000 1.245 155 L HN 0.257 nan 8.230 nan 0.000 0.432 156 Y N 4.231 124.614 120.300 0.138 0.000 2.385 156 Y HA 0.310 4.860 4.550 -0.000 0.000 0.341 156 Y C -1.933 174.080 175.900 0.189 0.000 0.965 156 Y CA -2.838 55.345 58.100 0.140 0.000 1.180 156 Y CB 0.729 39.255 38.460 0.109 0.000 1.139 156 Y HN 0.386 nan 8.280 nan 0.000 0.502 157 P HA 0.130 nan 4.420 nan 0.000 0.281 157 P C -0.167 177.421 177.300 0.480 0.000 1.252 157 P CA -0.140 63.185 63.100 0.376 0.000 0.778 157 P CB 1.538 33.352 31.700 0.191 0.000 0.895 158 T N -0.509 114.419 114.554 0.622 0.000 2.887 158 T HA 0.415 4.765 4.350 -0.000 0.000 0.292 158 T C 0.709 175.748 174.700 0.565 0.000 1.087 158 T CA -0.794 61.654 62.100 0.580 0.000 1.009 158 T CB 1.687 70.811 68.868 0.428 0.000 1.203 158 T HN 0.236 nan 8.240 nan 0.000 0.518 159 K N 0.153 120.729 120.400 0.293 0.000 2.361 159 K HA 0.538 4.858 4.320 -0.000 0.000 0.194 159 K C 0.452 177.159 176.600 0.178 0.000 1.032 159 K CA 0.039 56.426 56.287 0.166 0.000 1.048 159 K CB 0.731 33.194 32.500 -0.062 0.000 0.842 159 K HN 0.734 nan 8.250 nan 0.000 0.526 160 A N 2.031 124.872 122.820 0.035 0.000 2.513 160 A HA 0.324 4.644 4.320 -0.000 0.000 0.296 160 A C -2.736 174.474 177.584 -0.624 0.000 1.052 160 A CA -1.200 50.668 52.037 -0.282 0.000 0.714 160 A CB 1.142 20.019 19.000 -0.206 0.000 1.279 160 A HN -0.164 nan 8.150 nan 0.000 0.397 161 P HA 0.071 nan 4.420 nan 0.000 0.238 161 P C 0.241 176.939 177.300 -1.003 0.000 1.714 161 P CA 0.494 62.612 63.100 -1.637 0.000 0.908 161 P CB -0.597 30.258 31.700 -1.408 0.000 1.893 162 S N -1.702 113.623 115.700 -0.626 0.000 2.713 162 S HA 0.331 4.801 4.470 -0.000 0.000 0.283 162 S C 1.361 175.756 174.600 -0.342 0.000 1.161 162 S CA -0.297 57.661 58.200 -0.402 0.000 0.999 162 S CB 0.684 63.723 63.200 -0.268 0.000 1.039 162 S HN -0.016 nan 8.310 nan 0.000 0.548 163 T N 1.596 115.967 114.554 -0.305 0.000 2.737 163 T HA -0.112 4.238 4.350 -0.000 0.000 0.265 163 T C 2.120 176.690 174.700 -0.216 0.000 1.038 163 T CA 1.852 63.780 62.100 -0.287 0.000 1.144 163 T CB -0.715 68.051 68.868 -0.170 0.000 0.866 163 T HN 0.725 nan 8.240 nan 0.000 0.434 164 S N 1.054 116.659 115.700 -0.158 0.000 2.365 164 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 164 S C 2.361 176.888 174.600 -0.122 0.000 1.039 164 S CA 1.617 59.743 58.200 -0.123 0.000 1.033 164 S CB -0.576 62.571 63.200 -0.089 0.000 0.887 164 S HN 0.509 nan 8.310 nan 0.000 0.447 165 A N 0.459 123.219 122.820 -0.101 0.000 1.877 165 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 165 A C 2.420 179.964 177.584 -0.066 0.000 1.186 165 A CA 2.264 54.275 52.037 -0.043 0.000 0.620 165 A CB -1.684 17.325 19.000 0.015 0.000 0.822 165 A HN 0.596 nan 8.150 nan 0.000 0.443 166 T N -0.249 114.251 114.554 -0.090 0.000 2.665 166 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 166 T C 1.823 176.337 174.700 -0.310 0.000 1.035 166 T CA 1.769 63.771 62.100 -0.164 0.000 1.151 166 T CB -0.481 68.229 68.868 -0.263 0.000 0.862 166 T HN 0.140 nan 8.240 nan 0.000 0.438 167 V N 0.758 120.438 119.914 -0.389 0.000 2.626 167 V HA -0.139 3.981 4.120 -0.000 0.000 0.252 167 V C 2.429 178.301 176.094 -0.370 0.000 1.067 167 V CA 1.529 63.464 62.300 -0.609 0.000 1.081 167 V CB -0.430 31.035 31.823 -0.597 0.000 0.686 167 V HN 0.333 nan 8.190 nan 0.000 0.468 168 K N 0.183 120.448 120.400 -0.224 0.000 1.985 168 K HA -0.110 4.210 4.320 -0.000 0.000 0.210 168 K C 2.468 178.957 176.600 -0.186 0.000 1.047 168 K CA 1.825 58.030 56.287 -0.138 0.000 0.932 168 K CB -0.576 31.883 32.500 -0.070 0.000 0.716 168 K HN 0.375 nan 8.250 nan 0.000 0.439 169 S N 0.806 116.344 115.700 -0.269 0.000 2.359 169 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 169 S C 1.808 176.038 174.600 -0.617 0.000 1.035 169 S CA 1.238 59.103 58.200 -0.558 0.000 1.018 169 S CB -0.336 62.472 63.200 -0.653 0.000 0.876 169 S HN 0.189 nan 8.310 nan 0.000 0.448 170 L N 1.234 122.215 121.223 -0.403 0.000 2.201 170 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 170 L C 2.141 178.993 176.870 -0.029 0.000 1.105 170 L CA 0.877 55.588 54.840 -0.216 0.000 0.775 170 L CB -0.634 41.364 42.059 -0.103 0.000 0.913 170 L HN 0.279 nan 8.230 nan 0.000 0.440 171 N N -0.521 118.160 118.700 -0.032 0.000 2.244 171 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 171 N C 1.738 177.252 175.510 0.005 0.000 1.016 171 N CA 0.721 53.820 53.050 0.083 0.000 0.866 171 N CB 0.086 38.615 38.487 0.070 0.000 0.980 171 N HN 0.007 nan 8.380 nan 0.000 0.430 172 V N 0.604 120.473 119.914 -0.075 0.000 2.255 172 V HA -0.133 3.987 4.120 -0.000 0.000 0.243 172 V C 2.289 178.340 176.094 -0.071 0.000 1.038 172 V CA 1.138 63.411 62.300 -0.046 0.000 1.008 172 V CB -0.605 31.211 31.823 -0.013 0.000 0.645 172 V HN 0.347 nan 8.190 nan 0.000 0.449 173 L N 0.800 121.919 121.223 -0.174 0.000 2.012 173 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 173 L C 2.497 179.229 176.870 -0.230 0.000 1.073 173 L CA 2.461 57.135 54.840 -0.277 0.000 0.748 173 L CB -0.537 41.238 42.059 -0.474 0.000 0.891 173 L HN 0.652 nan 8.230 nan 0.000 0.431 174 T N -4.859 109.636 114.554 -0.097 0.000 3.215 174 T HA 0.010 4.360 4.350 -0.000 0.000 0.254 174 T C 1.614 176.280 174.700 -0.058 0.000 1.149 174 T CA 0.655 62.737 62.100 -0.029 0.000 1.042 174 T CB 0.097 69.022 68.868 0.095 0.000 0.966 174 T HN 0.183 nan 8.240 nan 0.000 0.534 175 S N 1.043 116.701 115.700 -0.070 0.000 2.428 175 S HA 0.096 4.566 4.470 -0.000 0.000 0.230 175 S C 1.787 176.322 174.600 -0.108 0.000 1.014 175 S CA 0.381 58.545 58.200 -0.059 0.000 0.957 175 S CB -0.191 62.993 63.200 -0.027 0.000 0.784 175 S HN 0.457 nan 8.310 nan 0.000 0.499 176 I N 0.992 121.448 120.570 -0.191 0.000 2.277 176 I HA 0.186 4.356 4.170 -0.000 0.000 0.243 176 I C 1.001 176.876 176.117 -0.403 0.000 1.094 176 I CA 0.634 61.747 61.300 -0.313 0.000 1.393 176 I CB -1.283 36.425 38.000 -0.486 0.000 1.078 176 I HN 0.172 nan 8.210 nan 0.000 0.417 177 A N 0.383 122.959 122.820 -0.406 0.000 2.565 177 A HA 0.600 4.920 4.320 -0.000 0.000 0.298 177 A C -0.977 176.541 177.584 -0.109 0.000 1.062 177 A CA -0.484 51.375 52.037 -0.297 0.000 0.723 177 A CB 0.805 19.524 19.000 -0.468 0.000 1.282 177 A HN 0.060 nan 8.150 nan 0.000 0.400 178 I N 4.238 124.766 120.570 -0.071 0.000 2.312 178 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 178 I C -1.618 174.464 176.117 -0.059 0.000 1.031 178 I CA -1.645 59.630 61.300 -0.042 0.000 1.293 178 I CB 1.560 39.507 38.000 -0.088 0.000 1.403 178 I HN 0.521 nan 8.210 nan 0.000 0.484 179 P HA 0.114 nan 4.420 nan 0.000 0.273 179 P C -0.056 177.157 177.300 -0.144 0.000 1.250 179 P CA -0.384 62.586 63.100 -0.217 0.000 0.793 179 P CB 0.787 32.271 31.700 -0.359 0.000 1.011 180 R N -0.260 120.149 120.500 -0.153 0.000 2.156 180 R HA 0.235 4.575 4.340 -0.000 0.000 0.207 180 R C -0.010 176.240 176.300 -0.083 0.000 1.040 180 R CA 0.449 56.487 56.100 -0.103 0.000 1.013 180 R CB -0.150 30.097 30.300 -0.090 0.000 0.931 180 R HN 0.234 nan 8.270 nan 0.000 0.465 181 V N 1.376 121.215 119.914 -0.125 0.000 2.925 181 V HA 0.454 4.574 4.120 -0.000 0.000 0.311 181 V C -0.779 175.241 176.094 -0.125 0.000 1.104 181 V CA -0.921 61.316 62.300 -0.106 0.000 0.954 181 V CB 2.360 34.104 31.823 -0.132 0.000 1.022 181 V HN 0.097 nan 8.190 nan 0.000 0.427 182 I N 2.463 122.982 120.570 -0.086 0.000 2.436 182 I HA 0.476 4.646 4.170 -0.000 0.000 0.289 182 I C -0.851 175.160 176.117 -0.177 0.000 1.010 182 I CA -0.423 60.844 61.300 -0.054 0.000 1.098 182 I CB 1.826 39.887 38.000 0.103 0.000 1.266 182 I HN 0.780 nan 8.210 nan 0.000 0.434 183 H N 5.200 124.046 119.070 -0.375 0.000 2.466 183 H HA 0.745 5.301 4.556 -0.000 0.000 0.338 183 H C -0.718 174.462 175.328 -0.246 0.000 1.091 183 H CA -0.200 55.614 56.048 -0.389 0.000 1.207 183 H CB 1.256 30.645 29.762 -0.622 0.000 1.466 183 H HN 0.658 nan 8.280 nan 0.000 0.493 184 S N 2.739 118.114 115.700 -0.542 0.000 2.688 184 S HA 0.331 4.801 4.470 -0.000 0.000 0.275 184 S C -0.874 173.621 174.600 -0.177 0.000 1.175 184 S CA -1.174 56.803 58.200 -0.373 0.000 0.818 184 S CB 1.536 64.325 63.200 -0.686 0.000 1.157 184 S HN 0.594 nan 8.310 nan 0.000 0.482 185 D N -0.007 120.363 120.400 -0.050 0.000 2.398 185 D HA 0.371 5.011 4.640 -0.000 0.000 0.264 185 D C 0.413 176.887 176.300 0.291 0.000 1.263 185 D CA -0.087 54.008 54.000 0.159 0.000 1.037 185 D CB 0.293 41.232 40.800 0.232 0.000 1.101 185 D HN 0.626 nan 8.370 nan 0.000 0.551 186 Q N -0.669 119.269 119.800 0.230 0.000 2.188 186 Q HA 0.294 4.634 4.340 -0.000 0.000 0.212 186 Q C 0.005 176.093 176.000 0.147 0.000 0.846 186 Q CA -0.336 55.552 55.803 0.142 0.000 0.989 186 Q CB 0.356 29.117 28.738 0.040 0.000 1.114 186 Q HN 0.495 nan 8.270 nan 0.000 0.488 187 G N -0.297 108.660 108.800 0.263 0.000 2.474 187 G HA2 0.143 4.103 3.960 -0.000 0.000 0.233 187 G HA3 0.143 4.103 3.960 -0.000 0.000 0.233 187 G C 0.900 175.787 174.900 -0.021 0.000 1.278 187 G CA 0.211 45.384 45.100 0.122 0.000 0.861 187 G HN 0.411 nan 8.290 nan 0.000 0.567 188 A N 2.465 125.213 122.820 -0.119 0.000 1.948 188 A HA -0.007 4.313 4.320 -0.000 0.000 0.220 188 A C 2.832 180.271 177.584 -0.241 0.000 1.177 188 A CA 2.677 54.624 52.037 -0.151 0.000 0.636 188 A CB -0.775 18.133 19.000 -0.153 0.000 0.815 188 A HN 1.585 nan 8.150 nan 0.000 0.449 189 A N -1.152 121.387 122.820 -0.468 0.000 1.948 189 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 189 A C 1.816 178.996 177.584 -0.673 0.000 1.177 189 A CA 1.871 53.492 52.037 -0.693 0.000 0.636 189 A CB -0.693 17.681 19.000 -1.042 0.000 0.815 189 A HN 0.564 nan 8.150 nan 0.000 0.449 190 F N -0.488 119.406 119.950 -0.093 0.000 2.656 190 F HA 0.069 4.595 4.527 -0.000 0.000 0.291 190 F C 2.604 178.607 175.800 0.340 0.000 1.122 190 F CA 1.201 59.221 58.000 0.034 0.000 1.427 190 F CB -0.770 38.363 39.000 0.220 0.000 1.125 190 F HN 0.276 nan 8.300 nan 0.000 0.583 191 T N -2.071 112.623 114.554 0.233 0.000 3.081 191 T HA 0.039 4.389 4.350 -0.000 0.000 0.255 191 T C 1.081 175.851 174.700 0.116 0.000 1.113 191 T CA 0.309 62.455 62.100 0.076 0.000 1.082 191 T CB -0.828 67.976 68.868 -0.107 0.000 0.939 191 T HN 0.153 nan 8.240 nan 0.000 0.506 192 S N 1.149 116.928 115.700 0.132 0.000 2.566 192 S HA 0.161 4.631 4.470 -0.000 0.000 0.280 192 S C 1.571 176.266 174.600 0.158 0.000 1.343 192 S CA 0.065 58.326 58.200 0.102 0.000 1.036 192 S CB 1.139 64.370 63.200 0.051 0.000 0.866 192 S HN 0.380 nan 8.310 nan 0.000 0.526 193 S N 2.357 118.115 115.700 0.097 0.000 2.383 193 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 193 S C 1.651 176.323 174.600 0.120 0.000 1.030 193 S CA 1.792 60.047 58.200 0.092 0.000 1.002 193 S CB -1.299 61.933 63.200 0.053 0.000 0.829 193 S HN 0.892 nan 8.310 nan 0.000 0.467 194 T N 0.820 115.454 114.554 0.133 0.000 2.985 194 T HA 0.079 4.429 4.350 -0.000 0.000 0.266 194 T C 1.296 176.155 174.700 0.264 0.000 1.076 194 T CA 0.830 63.022 62.100 0.153 0.000 1.135 194 T CB -0.425 68.505 68.868 0.104 0.000 0.890 194 T HN 0.459 nan 8.240 nan 0.000 0.480 195 F N 2.489 122.507 119.950 0.114 0.000 2.206 195 F HA 0.207 4.734 4.527 -0.000 0.000 0.298 195 F C 2.451 178.413 175.800 0.271 0.000 1.090 195 F CA 0.317 58.431 58.000 0.190 0.000 1.323 195 F CB -0.816 38.286 39.000 0.171 0.000 1.028 195 F HN 0.155 nan 8.300 nan 0.000 0.492 196 A N -0.074 122.840 122.820 0.157 0.000 1.902 196 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 196 A C 2.154 179.737 177.584 -0.001 0.000 1.181 196 A CA 1.755 53.809 52.037 0.027 0.000 0.623 196 A CB -0.857 18.191 19.000 0.079 0.000 0.818 196 A HN 0.491 nan 8.150 nan 0.000 0.443 197 E N -1.826 118.412 120.200 0.063 0.000 2.153 197 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 197 E C 1.680 178.315 176.600 0.058 0.000 0.988 197 E CA 1.135 57.563 56.400 0.047 0.000 0.811 197 E CB -0.190 29.553 29.700 0.073 0.000 0.746 197 E HN 0.868 nan 8.360 nan 0.000 0.466 198 W N 1.291 122.550 121.300 -0.069 0.000 2.407 198 W HA -0.117 4.543 4.660 -0.000 0.000 0.305 198 W C 2.305 178.735 176.519 -0.150 0.000 1.196 198 W CA 1.885 59.185 57.345 -0.075 0.000 1.311 198 W CB -0.395 29.063 29.460 -0.003 0.000 1.135 198 W HN 0.002 nan 8.180 nan 0.000 0.514 199 A N 1.667 124.357 122.820 -0.216 0.000 1.841 199 A HA -0.295 4.025 4.320 -0.000 0.000 0.216 199 A C 2.042 179.415 177.584 -0.353 0.000 1.199 199 A CA 2.775 54.565 52.037 -0.412 0.000 0.621 199 A CB -1.440 17.355 19.000 -0.343 0.000 0.835 199 A HN 0.473 nan 8.150 nan 0.000 0.445 200 K N -0.805 119.453 120.400 -0.235 0.000 2.228 200 K HA -0.233 4.087 4.320 -0.000 0.000 0.205 200 K C 1.746 178.231 176.600 -0.191 0.000 1.045 200 K CA 1.858 58.030 56.287 -0.191 0.000 0.931 200 K CB -0.205 32.217 32.500 -0.130 0.000 0.727 200 K HN 0.514 nan 8.250 nan 0.000 0.458 201 E N 0.671 120.737 120.200 -0.224 0.000 2.122 201 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 201 E C 1.784 178.215 176.600 -0.282 0.000 0.977 201 E CA 0.460 56.733 56.400 -0.212 0.000 0.820 201 E CB 0.228 29.821 29.700 -0.177 0.000 0.770 201 E HN 0.219 nan 8.360 nan 0.000 0.462 202 R N -0.638 119.591 120.500 -0.451 0.000 2.235 202 R HA 0.032 4.372 4.340 -0.000 0.000 0.213 202 R C 1.580 177.688 176.300 -0.319 0.000 1.059 202 R CA 0.818 56.630 56.100 -0.481 0.000 0.997 202 R CB -0.550 29.235 30.300 -0.858 0.000 0.884 202 R HN 0.387 nan 8.270 nan 0.000 0.462 203 G N -0.120 108.517 108.800 -0.271 0.000 2.213 203 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.236 203 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.236 203 G C 0.278 175.076 174.900 -0.169 0.000 0.991 203 G CA 0.074 45.063 45.100 -0.184 0.000 0.629 203 G HN 0.272 nan 8.290 nan 0.000 0.517 204 I N 1.936 122.372 120.570 -0.223 0.000 2.692 204 I HA 0.233 4.403 4.170 -0.000 0.000 0.284 204 I C 0.973 177.007 176.117 -0.137 0.000 1.159 204 I CA -0.428 60.773 61.300 -0.166 0.000 1.423 204 I CB 0.477 38.361 38.000 -0.194 0.000 1.380 204 I HN 0.075 nan 8.210 nan 0.000 0.580 205 H N 6.185 125.171 119.070 -0.140 0.000 2.467 205 H HA 0.524 5.080 4.556 -0.000 0.000 0.331 205 H C -0.800 174.435 175.328 -0.153 0.000 1.120 205 H CA -0.519 55.454 56.048 -0.126 0.000 1.270 205 H CB 1.510 31.209 29.762 -0.105 0.000 1.466 205 H HN 0.425 nan 8.280 nan 0.000 0.504 206 L N 2.947 124.137 121.223 -0.055 0.000 2.344 206 L HA 0.386 4.726 4.340 -0.000 0.000 0.272 206 L C -0.006 176.696 176.870 -0.279 0.000 1.035 206 L CA -0.336 54.386 54.840 -0.197 0.000 0.807 206 L CB 1.537 43.467 42.059 -0.215 0.000 1.237 206 L HN 0.628 nan 8.230 nan 0.000 0.442 207 E N 1.672 121.450 120.200 -0.704 0.000 2.347 207 E HA 0.454 4.804 4.350 -0.000 0.000 0.285 207 E C -1.967 174.074 176.600 -0.932 0.000 0.925 207 E CA -0.515 55.543 56.400 -0.569 0.000 0.779 207 E CB 1.607 31.192 29.700 -0.192 0.000 1.233 207 E HN 0.289 nan 8.360 nan 0.000 0.414 208 F N 1.456 121.339 119.950 -0.111 0.000 2.563 208 F HA 0.626 5.153 4.527 -0.000 0.000 0.316 208 F C -0.023 175.706 175.800 -0.119 0.000 1.076 208 F CA -0.919 56.968 58.000 -0.188 0.000 0.921 208 F CB 2.463 41.438 39.000 -0.042 0.000 1.209 208 F HN 0.258 nan 8.300 nan 0.000 0.462 209 S N 1.469 117.204 115.700 0.058 0.000 2.653 209 S HA 0.637 5.107 4.470 -0.000 0.000 0.268 209 S C -1.067 173.632 174.600 0.165 0.000 1.153 209 S CA -0.144 58.157 58.200 0.169 0.000 1.036 209 S CB 1.340 64.755 63.200 0.359 0.000 1.103 209 S HN 1.037 nan 8.310 nan 0.000 0.466 223 K N 1.575 121.946 120.400 -0.048 0.000 2.296 223 K HA 0.088 4.408 4.320 -0.000 0.000 0.200 223 K C 1.560 178.131 176.600 -0.048 0.000 1.048 223 K CA 0.999 57.257 56.287 -0.048 0.000 0.966 223 K CB -0.137 32.323 32.500 -0.068 0.000 0.754 223 K HN 0.318 nan 8.250 nan 0.000 0.466 224 N N 0.471 119.142 118.700 -0.048 0.000 2.104 224 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 224 N C 1.741 177.250 175.510 -0.002 0.000 1.024 224 N CA 1.244 54.284 53.050 -0.016 0.000 0.853 224 N CB 0.026 38.528 38.487 0.026 0.000 1.008 224 N HN 0.005 nan 8.380 nan 0.000 0.424 225 S N 0.460 116.164 115.700 0.006 0.000 2.359 225 S HA -0.176 4.294 4.470 -0.000 0.000 0.223 225 S C 0.824 175.418 174.600 -0.009 0.000 1.039 225 S CA 1.045 59.251 58.200 0.010 0.000 1.042 225 S CB -0.417 62.792 63.200 0.015 0.000 0.915 225 S HN 0.408 nan 8.310 nan 0.000 0.439 229 R N 2.192 122.673 120.500 -0.031 0.000 2.081 229 R HA 0.017 4.357 4.340 -0.000 0.000 0.235 229 R C 2.136 178.405 176.300 -0.051 0.000 1.131 229 R CA 1.290 57.369 56.100 -0.034 0.000 0.960 229 R CB -0.132 30.154 30.300 -0.023 0.000 0.856 229 R HN 0.183 nan 8.270 nan 0.000 0.436 230 L N 1.128 122.312 121.223 -0.064 0.000 2.046 230 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 230 L C 2.070 178.891 176.870 -0.083 0.000 1.077 230 L CA 1.586 56.380 54.840 -0.076 0.000 0.747 230 L CB -0.766 41.233 42.059 -0.100 0.000 0.896 230 L HN 0.396 nan 8.230 nan 0.000 0.432 231 L N 0.100 121.270 121.223 -0.089 0.000 2.046 231 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 231 L C 2.423 179.226 176.870 -0.112 0.000 1.077 231 L CA 2.272 57.054 54.840 -0.096 0.000 0.747 231 L CB -0.880 41.126 42.059 -0.089 0.000 0.896 231 L HN 0.226 nan 8.230 nan 0.000 0.432 232 T N -0.469 114.023 114.554 -0.104 0.000 2.708 232 T HA -0.237 4.113 4.350 -0.000 0.000 0.266 232 T C 1.853 176.483 174.700 -0.117 0.000 1.037 232 T CA 1.644 63.667 62.100 -0.128 0.000 1.146 232 T CB -0.279 68.534 68.868 -0.093 0.000 0.865 232 T HN 0.350 nan 8.240 nan 0.000 0.435 233 K N 0.903 121.254 120.400 -0.082 0.000 2.074 233 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 233 K C 2.253 178.814 176.600 -0.065 0.000 1.048 233 K CA 1.216 57.464 56.287 -0.064 0.000 0.926 233 K CB -0.341 32.131 32.500 -0.048 0.000 0.713 233 K HN 0.314 nan 8.250 nan 0.000 0.444 234 L N 0.739 121.919 121.223 -0.072 0.000 2.056 234 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 234 L C 2.406 179.247 176.870 -0.049 0.000 1.078 234 L CA 0.983 55.790 54.840 -0.054 0.000 0.749 234 L CB -0.278 41.747 42.059 -0.056 0.000 0.901 234 L HN 0.269 nan 8.230 nan 0.000 0.433 235 L N -1.416 119.739 121.223 -0.113 0.000 2.156 235 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 235 L C 2.409 179.173 176.870 -0.177 0.000 1.095 235 L CA 0.415 55.152 54.840 -0.171 0.000 0.770 235 L CB -0.368 41.414 42.059 -0.461 0.000 0.914 235 L HN 0.060 nan 8.230 nan 0.000 0.439 236 V N 0.324 120.143 119.914 -0.159 0.000 2.591 236 V HA -0.097 4.023 4.120 -0.000 0.000 0.249 236 V C 2.512 178.604 176.094 -0.004 0.000 1.053 236 V CA 1.743 63.991 62.300 -0.087 0.000 1.068 236 V CB -0.621 31.147 31.823 -0.092 0.000 0.689 236 V HN 0.535 nan 8.190 nan 0.000 0.462 237 G N 0.517 109.313 108.800 -0.006 0.000 2.559 237 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 237 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 237 G C 0.932 175.862 174.900 0.051 0.000 1.126 237 G CA 0.103 45.213 45.100 0.017 0.000 0.778 237 G HN 0.426 nan 8.290 nan 0.000 0.543 238 R N 0.412 120.968 120.500 0.094 0.000 2.868 238 R HA 0.208 4.548 4.340 -0.000 0.000 0.289 238 R C -2.033 174.412 176.300 0.242 0.000 1.443 238 R CA -1.906 54.279 56.100 0.142 0.000 1.651 238 R CB 1.016 31.405 30.300 0.149 0.000 1.242 238 R HN 0.187 nan 8.270 nan 0.000 0.621 239 P HA -0.183 nan 4.420 nan 0.000 0.215 239 P C 1.105 178.557 177.300 0.253 0.000 1.153 239 P CA 1.776 65.023 63.100 0.246 0.000 0.853 239 P CB 0.210 31.987 31.700 0.129 0.000 0.788 240 T N -3.229 111.400 114.554 0.125 0.000 2.976 240 T HA 0.115 4.465 4.350 -0.000 0.000 0.257 240 T C 1.785 176.465 174.700 -0.033 0.000 1.051 240 T CA 0.709 62.830 62.100 0.035 0.000 1.141 240 T CB -0.361 68.520 68.868 0.022 0.000 0.881 240 T HN -0.025 nan 8.240 nan 0.000 0.461 241 K N 0.645 121.060 120.400 0.025 0.000 2.379 241 K HA 0.233 4.553 4.320 -0.000 0.000 0.194 241 K C 1.859 178.465 176.600 0.011 0.000 1.031 241 K CA 0.172 56.463 56.287 0.007 0.000 1.037 241 K CB -0.243 32.280 32.500 0.038 0.000 0.824 241 K HN 0.694 nan 8.250 nan 0.000 0.516 242 W N -0.027 121.311 121.300 0.062 0.000 2.350 242 W HA -0.265 4.395 4.660 -0.000 0.000 0.289 242 W C 1.313 177.855 176.519 0.039 0.000 1.215 242 W CA 0.508 57.876 57.345 0.038 0.000 1.236 242 W CB -1.010 28.469 29.460 0.033 0.000 1.130 242 W HN 0.114 nan 8.180 nan 0.000 0.541 243 Y N 2.875 122.788 120.300 -0.645 0.000 2.165 243 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 243 Y C 2.015 177.791 175.900 -0.207 0.000 1.155 243 Y CA 2.564 60.323 58.100 -0.568 0.000 1.164 243 Y CB -0.847 37.156 38.460 -0.762 0.000 0.978 243 Y HN -0.191 nan 8.280 nan 0.000 0.513 244 D N -0.021 120.250 120.400 -0.215 0.000 2.178 244 D HA -0.112 4.528 4.640 -0.000 0.000 0.202 244 D C 1.799 177.999 176.300 -0.167 0.000 0.974 244 D CA 1.446 55.324 54.000 -0.205 0.000 0.841 244 D CB -0.154 40.619 40.800 -0.045 0.000 0.953 244 D HN 0.432 nan 8.370 nan 0.000 0.478 245 L N 0.004 121.181 121.223 -0.077 0.000 2.567 245 L HA 0.119 4.459 4.340 -0.000 0.000 0.225 245 L C 2.159 179.009 176.870 -0.032 0.000 1.119 245 L CA -0.145 54.675 54.840 -0.032 0.000 0.871 245 L CB 0.157 42.230 42.059 0.023 0.000 1.036 245 L HN 0.076 nan 8.230 nan 0.000 0.459 246 L N 1.136 122.333 121.223 -0.043 0.000 1.963 246 L HA -0.220 4.120 4.340 -0.000 0.000 0.220 246 L C -0.115 176.707 176.870 -0.081 0.000 1.076 246 L CA 2.424 57.249 54.840 -0.026 0.000 0.772 246 L CB -1.311 40.723 42.059 -0.042 0.000 0.892 246 L HN 0.233 nan 8.230 nan 0.000 0.435 247 P HA -0.156 nan 4.420 nan 0.000 0.216 247 P C 1.879 179.135 177.300 -0.073 0.000 1.150 247 P CA 1.293 64.337 63.100 -0.094 0.000 0.843 247 P CB 0.002 31.645 31.700 -0.095 0.000 0.787 248 V N -0.852 119.020 119.914 -0.070 0.000 2.490 248 V HA -0.177 3.943 4.120 -0.000 0.000 0.250 248 V C 2.445 178.491 176.094 -0.079 0.000 1.061 248 V CA 1.534 63.794 62.300 -0.067 0.000 1.064 248 V CB -1.124 30.665 31.823 -0.056 0.000 0.670 248 V HN -0.010 nan 8.190 nan 0.000 0.461 249 V N -0.147 119.724 119.914 -0.071 0.000 2.307 249 V HA -0.325 3.795 4.120 -0.000 0.000 0.245 249 V C 2.450 178.474 176.094 -0.116 0.000 1.045 249 V CA 2.427 64.679 62.300 -0.081 0.000 1.024 249 V CB -0.597 31.192 31.823 -0.057 0.000 0.651 249 V HN 0.630 nan 8.190 nan 0.000 0.449 250 Q N -0.486 119.239 119.800 -0.126 0.000 2.061 250 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 250 Q C 2.381 178.257 176.000 -0.206 0.000 0.984 250 Q CA 1.913 57.605 55.803 -0.186 0.000 0.846 250 Q CB -0.222 28.410 28.738 -0.178 0.000 0.902 250 Q HN 0.566 nan 8.270 nan 0.000 0.421 251 L N 0.643 121.787 121.223 -0.132 0.000 1.989 251 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 251 L C 1.248 178.028 176.870 -0.151 0.000 1.071 251 L CA 1.421 56.200 54.840 -0.102 0.000 0.749 251 L CB -1.194 40.822 42.059 -0.071 0.000 0.890 251 L HN 0.383 nan 8.230 nan 0.000 0.431 255 N N 0.928 119.622 118.700 -0.009 0.000 2.458 255 N HA 0.188 4.928 4.740 -0.000 0.000 0.274 255 N C -0.841 174.675 175.510 0.009 0.000 1.242 255 N CA 0.333 53.385 53.050 0.003 0.000 0.904 255 N CB 1.288 39.666 38.487 -0.182 0.000 1.206 255 N HN -0.026 nan 8.380 nan 0.000 0.510 256 T N 0.446 115.039 114.554 0.064 0.000 2.848 256 T HA 0.141 4.491 4.350 -0.000 0.000 0.285 256 T C -0.630 174.176 174.700 0.177 0.000 0.995 256 T CA -0.440 61.726 62.100 0.110 0.000 0.970 256 T CB 1.469 70.388 68.868 0.085 0.000 0.976 256 T HN 0.142 nan 8.240 nan 0.000 0.441 257 Y N 3.590 123.923 120.300 0.054 0.000 2.745 257 Y HA 0.238 4.788 4.550 -0.000 0.000 0.335 257 Y C 0.660 176.506 175.900 -0.090 0.000 1.212 257 Y CA 0.225 58.325 58.100 0.001 0.000 1.535 257 Y CB 0.330 38.781 38.460 -0.014 0.000 1.220 257 Y HN 0.517 nan 8.280 nan 0.000 0.531 258 S N 8.407 123.665 115.700 -0.738 0.000 2.410 258 S HA 0.338 4.808 4.470 -0.000 0.000 0.304 258 S C -1.804 172.081 174.600 -1.191 0.000 1.095 258 S CA -1.685 55.820 58.200 -1.159 0.000 1.089 258 S CB 0.872 63.500 63.200 -0.952 0.000 0.968 258 S HN 0.652 nan 8.310 nan 0.000 0.480 259 P HA -0.025 nan 4.420 nan 0.000 0.231 259 P C 1.031 178.105 177.300 -0.377 0.000 1.158 259 P CA 0.372 63.170 63.100 -0.503 0.000 0.763 259 P CB 0.125 31.753 31.700 -0.120 0.000 0.805 260 V N -1.196 118.450 119.914 -0.448 0.000 2.500 260 V HA -0.078 4.042 4.120 -0.000 0.000 0.243 260 V C 2.020 177.966 176.094 -0.248 0.000 1.039 260 V CA 1.254 63.384 62.300 -0.282 0.000 1.053 260 V CB -0.786 30.885 31.823 -0.253 0.000 0.695 260 V HN 0.014 nan 8.190 nan 0.000 0.463 261 L N -0.663 120.370 121.223 -0.318 0.000 2.375 261 L HA 0.210 4.550 4.340 -0.000 0.000 0.215 261 L C 1.477 178.250 176.870 -0.161 0.000 1.108 261 L CA 0.919 55.650 54.840 -0.181 0.000 0.830 261 L CB -0.605 41.371 42.059 -0.139 0.000 0.959 261 L HN 0.266 nan 8.230 nan 0.000 0.457 262 K N -1.938 118.219 120.400 -0.406 0.000 3.547 262 K HA -0.232 4.088 4.320 -0.000 0.000 0.309 262 K C -0.625 175.580 176.600 -0.659 0.000 1.324 262 K CA 1.051 57.053 56.287 -0.474 0.000 0.988 262 K CB -1.905 30.383 32.500 -0.355 0.000 1.261 262 K HN 0.306 nan 8.250 nan 0.000 0.444 263 Y N -0.757 119.443 120.300 -0.168 0.000 2.818 263 Y HA 0.361 4.911 4.550 -0.000 0.000 0.322 263 Y C 0.888 176.752 175.900 -0.060 0.000 1.323 263 Y CA -0.485 57.614 58.100 -0.002 0.000 1.090 263 Y CB 0.786 39.267 38.460 0.034 0.000 1.328 263 Y HN -0.011 nan 8.280 nan 0.000 0.482 264 T N -1.854 112.853 114.554 0.255 0.000 2.913 264 T HA 0.290 4.640 4.350 -0.000 0.000 0.287 264 T C -2.369 172.455 174.700 0.206 0.000 1.008 264 T CA -1.933 60.281 62.100 0.189 0.000 1.067 264 T CB 1.563 70.570 68.868 0.232 0.000 0.996 264 T HN 0.261 nan 8.240 nan 0.000 0.513 265 P HA -0.133 nan 4.420 nan 0.000 0.218 265 P C 1.427 178.967 177.300 0.401 0.000 1.149 265 P CA 0.887 64.120 63.100 0.222 0.000 0.817 265 P CB -0.115 31.675 31.700 0.150 0.000 0.785 266 H N 0.511 119.835 119.070 0.423 0.000 2.290 266 H HA -0.134 4.422 4.556 -0.000 0.000 0.298 266 H C 1.840 177.391 175.328 0.371 0.000 1.087 266 H CA 1.826 58.210 56.048 0.559 0.000 1.291 266 H CB -0.359 29.706 29.762 0.506 0.000 1.369 266 H HN 0.149 nan 8.280 nan 0.000 0.492 267 Q N 0.021 120.080 119.800 0.431 0.000 2.112 267 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 267 Q C 2.687 178.733 176.000 0.077 0.000 0.987 267 Q CA 1.567 57.524 55.803 0.257 0.000 0.858 267 Q CB -0.007 28.864 28.738 0.221 0.000 0.905 267 Q HN 0.473 nan 8.270 nan 0.000 0.420 268 L N -0.068 121.182 121.223 0.045 0.000 2.376 268 L HA -0.097 4.243 4.340 -0.000 0.000 0.219 268 L C 2.149 178.930 176.870 -0.148 0.000 1.133 268 L CA 0.399 55.197 54.840 -0.071 0.000 0.816 268 L CB -0.163 41.872 42.059 -0.040 0.000 0.933 268 L HN 0.283 nan 8.230 nan 0.000 0.449 269 L N -1.441 119.663 121.223 -0.199 0.000 2.221 269 L HA 0.014 4.354 4.340 -0.000 0.000 0.202 269 L C 1.735 178.239 176.870 -0.610 0.000 1.074 269 L CA 1.074 55.596 54.840 -0.530 0.000 0.795 269 L CB 0.150 41.657 42.059 -0.920 0.000 0.960 269 L HN 0.174 nan 8.230 nan 0.000 0.458 270 F N 0.161 119.945 119.950 -0.277 0.000 2.727 270 F HA 0.385 4.912 4.527 -0.000 0.000 0.302 270 F C 0.912 176.664 175.800 -0.079 0.000 1.097 270 F CA 0.437 58.325 58.000 -0.187 0.000 1.330 270 F CB 0.488 39.342 39.000 -0.243 0.000 1.084 270 F HN 0.114 nan 8.300 nan 0.000 0.578 271 G N 0.676 109.502 108.800 0.044 0.000 3.233 271 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.686 271 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.686 271 G C 0.442 175.364 174.900 0.037 0.000 1.153 271 G CA -0.689 44.422 45.100 0.019 0.000 0.853 271 G HN 0.167 nan 8.290 nan 0.000 0.582 272 I N 0.622 121.167 120.570 -0.041 0.000 2.264 272 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 272 I C 1.829 177.967 176.117 0.036 0.000 1.111 272 I CA 1.700 62.973 61.300 -0.045 0.000 1.382 272 I CB -0.018 37.850 38.000 -0.221 0.000 1.060 272 I HN 0.542 nan 8.210 nan 0.000 0.418 273 D N -0.014 120.402 120.400 0.027 0.000 2.349 273 D HA 0.090 4.730 4.640 -0.000 0.000 0.214 273 D C 0.712 177.040 176.300 0.046 0.000 1.063 273 D CA 0.191 54.217 54.000 0.042 0.000 0.847 273 D CB 0.193 41.010 40.800 0.028 0.000 0.933 273 D HN 0.108 nan 8.370 nan 0.000 0.513 274 S N 0.898 116.633 115.700 0.058 0.000 2.568 274 S HA -0.022 4.448 4.470 -0.000 0.000 0.282 274 S C 0.467 175.091 174.600 0.040 0.000 1.338 274 S CA -0.322 57.912 58.200 0.057 0.000 1.045 274 S CB 0.677 63.932 63.200 0.092 0.000 0.873 274 S HN 0.212 nan 8.310 nan 0.000 0.516 275 N N 1.865 120.573 118.700 0.014 0.000 2.405 275 N HA 0.073 4.813 4.740 -0.000 0.000 0.260 275 N C 0.257 175.724 175.510 -0.071 0.000 1.152 275 N CA -0.341 52.700 53.050 -0.016 0.000 0.948 275 N CB 0.395 38.871 38.487 -0.019 0.000 1.111 275 N HN 0.647 nan 8.380 nan 0.000 0.485 276 T N 1.387 115.875 114.554 -0.110 0.000 2.860 276 T HA 0.222 4.572 4.350 -0.000 0.000 0.299 276 T C -1.711 172.683 174.700 -0.510 0.000 1.045 276 T CA -1.372 60.539 62.100 -0.314 0.000 1.071 276 T CB 1.221 69.933 68.868 -0.261 0.000 0.985 276 T HN 0.318 nan 8.240 nan 0.000 0.537 277 P HA 0.190 nan 4.420 nan 0.000 0.247 277 P C -0.690 176.255 177.300 -0.593 0.000 1.225 277 P CA 0.208 62.891 63.100 -0.695 0.000 0.768 277 P CB -0.295 31.002 31.700 -0.672 0.000 1.020 278 F N -1.517 118.382 119.950 -0.084 0.000 2.458 278 F HA 0.650 5.177 4.527 -0.000 0.000 0.336 278 F C 1.405 177.180 175.800 -0.043 0.000 1.114 278 F CA -1.386 56.574 58.000 -0.067 0.000 0.987 278 F CB 0.467 39.417 39.000 -0.083 0.000 1.130 278 F HN -0.257 nan 8.300 nan 0.000 0.458 279 A N 1.750 124.649 122.820 0.132 0.000 1.832 279 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 279 A C 1.165 178.799 177.584 0.084 0.000 1.204 279 A CA 0.881 52.963 52.037 0.075 0.000 0.606 279 A CB -0.443 18.584 19.000 0.046 0.000 0.849 279 A HN 0.671 nan 8.150 nan 0.000 0.445 280 N N 0.493 119.237 118.700 0.074 0.000 2.663 280 N HA 0.122 4.862 4.740 -0.000 0.000 0.250 280 N C 0.608 176.135 175.510 0.027 0.000 1.129 280 N CA -0.007 53.067 53.050 0.040 0.000 0.995 280 N CB 1.054 39.551 38.487 0.016 0.000 1.324 280 N HN 0.401 nan 8.380 nan 0.000 0.512 281 Q N 1.526 121.353 119.800 0.044 0.000 2.181 281 Q HA -0.150 4.190 4.340 -0.000 0.000 0.205 281 Q C 1.093 177.063 176.000 -0.050 0.000 0.980 281 Q CA 1.520 57.336 55.803 0.021 0.000 0.862 281 Q CB 0.012 28.787 28.738 0.061 0.000 0.905 281 Q HN 0.521 nan 8.270 nan 0.000 0.429 282 D N -1.385 118.996 120.400 -0.031 0.000 2.117 282 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 282 D C 1.403 177.663 176.300 -0.067 0.000 0.987 282 D CA 1.902 55.877 54.000 -0.041 0.000 0.829 282 D CB 0.009 40.794 40.800 -0.024 0.000 0.961 282 D HN 0.484 nan 8.370 nan 0.000 0.460 283 T N -2.381 112.131 114.554 -0.070 0.000 3.054 283 T HA 0.179 4.529 4.350 -0.000 0.000 0.255 283 T C 1.462 176.087 174.700 -0.125 0.000 1.035 283 T CA -0.171 61.882 62.100 -0.078 0.000 0.941 283 T CB -0.131 68.709 68.868 -0.046 0.000 1.026 283 T HN 0.243 nan 8.240 nan 0.000 0.533 284 L N 1.545 122.648 121.223 -0.200 0.000 3.858 284 L HA -0.234 4.106 4.340 -0.000 0.000 0.425 284 L C -0.372 176.411 176.870 -0.145 0.000 1.177 284 L CA 0.747 55.369 54.840 -0.363 0.000 0.943 284 L CB -2.074 39.664 42.059 -0.536 0.000 1.861 284 L HN 0.397 nan 8.230 nan 0.000 0.985 285 D N -1.469 118.910 120.400 -0.035 0.000 2.837 285 D HA -0.173 4.466 4.640 -0.000 0.000 0.230 285 D C -0.117 176.178 176.300 -0.008 0.000 1.152 285 D CA 0.844 54.853 54.000 0.014 0.000 0.736 285 D CB -0.560 40.287 40.800 0.078 0.000 1.084 285 D HN 0.131 nan 8.370 nan 0.000 0.429 286 L N 0.552 121.753 121.223 -0.036 0.000 2.289 286 L HA 0.418 4.758 4.340 -0.000 0.000 0.285 286 L C 1.985 178.841 176.870 -0.024 0.000 1.049 286 L CA 0.492 55.312 54.840 -0.035 0.000 0.804 286 L CB 1.512 43.538 42.059 -0.055 0.000 1.195 286 L HN 0.164 nan 8.230 nan 0.000 0.428 287 T N -0.261 114.284 114.554 -0.016 0.000 3.019 287 T HA 0.213 4.563 4.350 -0.000 0.000 0.247 287 T C 1.024 175.718 174.700 -0.011 0.000 0.992 287 T CA -0.344 61.749 62.100 -0.011 0.000 1.036 287 T CB -0.002 68.863 68.868 -0.005 0.000 1.063 287 T HN 0.264 nan 8.240 nan 0.000 0.476 288 R N 2.045 122.539 120.500 -0.011 0.000 2.522 288 R HA 0.190 4.530 4.340 -0.000 0.000 0.284 288 R C 1.363 177.656 176.300 -0.011 0.000 1.032 288 R CA 0.134 56.228 56.100 -0.009 0.000 1.049 288 R CB 0.354 30.648 30.300 -0.009 0.000 0.956 288 R HN 0.455 nan 8.270 nan 0.000 0.422 289 E N 2.442 122.637 120.200 -0.008 0.000 2.153 289 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 289 E C 1.223 177.818 176.600 -0.009 0.000 0.988 289 E CA 1.327 57.722 56.400 -0.009 0.000 0.811 289 E CB 0.302 29.999 29.700 -0.006 0.000 0.746 289 E HN 0.624 nan 8.360 nan 0.000 0.466 290 E N 0.345 120.541 120.200 -0.007 0.000 2.208 290 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 290 E C 1.394 177.988 176.600 -0.010 0.000 0.988 290 E CA 0.921 57.318 56.400 -0.004 0.000 0.828 290 E CB -0.137 29.564 29.700 0.002 0.000 0.763 290 E HN 0.391 nan 8.360 nan 0.000 0.478 291 E N 0.430 120.621 120.200 -0.015 0.000 2.158 291 E HA -0.000 4.349 4.350 -0.000 0.000 0.191 291 E C 2.123 178.704 176.600 -0.032 0.000 0.982 291 E CA 0.164 56.549 56.400 -0.024 0.000 0.823 291 E CB 0.149 29.832 29.700 -0.028 0.000 0.766 291 E HN 0.156 nan 8.360 nan 0.000 0.468 292 L N 0.788 121.994 121.223 -0.028 0.000 2.072 292 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 292 L C 2.323 179.177 176.870 -0.028 0.000 1.079 292 L CA 1.362 56.184 54.840 -0.031 0.000 0.752 292 L CB -1.112 40.931 42.059 -0.026 0.000 0.906 292 L HN 0.092 nan 8.230 nan 0.000 0.436 293 S N 0.316 116.004 115.700 -0.020 0.000 2.374 293 S HA -0.208 4.262 4.470 -0.000 0.000 0.227 293 S C 2.078 176.666 174.600 -0.020 0.000 1.037 293 S CA 1.173 59.364 58.200 -0.017 0.000 1.024 293 S CB -0.364 62.830 63.200 -0.010 0.000 0.861 293 S HN 0.318 nan 8.310 nan 0.000 0.456 294 L N 0.369 121.578 121.223 -0.023 0.000 1.994 294 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 294 L C 2.452 179.298 176.870 -0.040 0.000 1.071 294 L CA 1.148 55.970 54.840 -0.030 0.000 0.745 294 L CB -0.467 41.574 42.059 -0.030 0.000 0.892 294 L HN 0.304 nan 8.230 nan 0.000 0.431 295 L N -0.573 120.622 121.223 -0.047 0.000 1.970 295 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 295 L C 2.638 179.483 176.870 -0.041 0.000 1.071 295 L CA 1.783 56.589 54.840 -0.057 0.000 0.751 295 L CB -0.749 41.268 42.059 -0.069 0.000 0.889 295 L HN 0.235 nan 8.230 nan 0.000 0.432 296 Q N -0.229 119.552 119.800 -0.032 0.000 2.173 296 Q HA -0.298 4.042 4.340 -0.000 0.000 0.208 296 Q C 2.239 178.231 176.000 -0.013 0.000 0.989 296 Q CA 2.186 57.977 55.803 -0.019 0.000 0.872 296 Q CB -0.212 28.516 28.738 -0.017 0.000 0.909 296 Q HN 0.705 nan 8.270 nan 0.000 0.420 297 E N -0.213 119.976 120.200 -0.019 0.000 2.076 297 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 297 E C 2.103 178.688 176.600 -0.025 0.000 0.979 297 E CA 0.284 56.673 56.400 -0.018 0.000 0.807 297 E CB 0.083 29.770 29.700 -0.022 0.000 0.761 297 E HN 0.313 nan 8.360 nan 0.000 0.454 298 I N 0.494 121.040 120.570 -0.040 0.000 2.202 298 I HA -0.254 3.915 4.170 -0.000 0.000 0.242 298 I C 2.661 178.750 176.117 -0.047 0.000 1.091 298 I CA 0.915 62.177 61.300 -0.063 0.000 1.368 298 I CB -0.291 37.660 38.000 -0.082 0.000 1.058 298 I HN 0.047 nan 8.210 nan 0.000 0.410 299 R N 0.520 121.011 120.500 -0.015 0.000 2.096 299 R HA -0.193 4.147 4.340 -0.000 0.000 0.240 299 R C 2.459 178.810 176.300 0.085 0.000 1.139 299 R CA 2.377 58.496 56.100 0.032 0.000 0.952 299 R CB -0.698 29.620 30.300 0.030 0.000 0.854 299 R HN 0.539 nan 8.270 nan 0.000 0.436 300 T N -2.162 112.435 114.554 0.073 0.000 2.904 300 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 300 T C 1.779 176.575 174.700 0.160 0.000 1.059 300 T CA 1.333 63.507 62.100 0.123 0.000 1.137 300 T CB -0.006 68.898 68.868 0.059 0.000 0.879 300 T HN 0.275 nan 8.240 nan 0.000 0.467 301 S N -0.128 115.609 115.700 0.061 0.000 2.603 301 S HA 0.391 4.860 4.470 -0.000 0.000 0.232 301 S C 1.662 176.223 174.600 -0.065 0.000 1.016 301 S CA -0.497 57.724 58.200 0.034 0.000 0.976 301 S CB -0.362 62.840 63.200 0.004 0.000 0.921 301 S HN 0.357 nan 8.310 nan 0.000 0.516 302 L N -0.046 121.082 121.223 -0.157 0.000 1.989 302 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 302 L C 1.890 178.435 176.870 -0.541 0.000 1.071 302 L CA 1.917 56.518 54.840 -0.397 0.000 0.749 302 L CB -0.187 41.544 42.059 -0.546 0.000 0.890 302 L HN 0.350 nan 8.230 nan 0.000 0.431 303 Y N -1.842 118.323 120.300 -0.225 0.000 2.422 303 Y HA 0.026 4.576 4.550 -0.000 0.000 0.291 303 Y C 0.670 176.455 175.900 -0.193 0.000 1.144 303 Y CA -0.287 57.661 58.100 -0.253 0.000 1.208 303 Y CB -0.133 38.127 38.460 -0.332 0.000 1.195 303 Y HN 0.290 nan 8.280 nan 0.000 0.535 304 H N 0.823 119.977 119.070 0.140 0.000 2.741 304 H HA 0.374 4.930 4.556 -0.000 0.000 0.282 304 H C -2.618 172.729 175.328 0.032 0.000 1.122 304 H CA -3.531 52.561 56.048 0.073 0.000 1.293 304 H CB -0.455 29.347 29.762 0.067 0.000 1.415 304 H HN 0.049 nan 8.280 nan 0.000 0.472 305 P HA 0.000 nan 4.420 nan 0.000 0.216 305 P CA 0.000 63.142 63.100 0.069 0.000 0.800 305 P CB 0.000 31.720 31.700 0.034 0.000 0.726