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 1gny_1_A DATA FIRST_RESID 91 DATA SEQUENCE GNVVIEVDMA NGWRGNASGS TSHSGITYSA DGVTFAALGD GVGAVFDIAR DATA SEQUENCE PTTLEDAVIA MVVNVSAEFK ASEANLQIFA QLKEDWSKGE WDcLAGSSEL DATA SEQUENCE TADTDLTLTc TIDEDDDKFN QTARDVQVGI QAKGTPAGTI TIKSVTITLA DATA SEQUENCE QEA 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 91 G HA2 0.000 nan 3.960 nan 0.000 0.244 91 G HA3 0.000 3.967 3.960 0.013 0.000 0.244 91 G C 0.000 174.898 174.900 -0.004 0.000 0.946 91 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 92 N N -1.095 117.602 118.700 -0.005 0.000 2.445 92 N HA 0.411 5.159 4.740 0.013 0.000 0.264 92 N C 0.072 175.578 175.510 -0.006 0.000 1.227 92 N CA -0.581 52.466 53.050 -0.006 0.000 0.963 92 N CB 1.767 40.250 38.487 -0.007 0.000 1.188 92 N HN 0.235 nan 8.380 nan 0.000 0.491 93 V N 1.980 121.890 119.914 -0.006 0.000 2.529 93 V HA 0.034 4.162 4.120 0.013 0.000 0.292 93 V C 0.112 176.201 176.094 -0.008 0.000 1.028 93 V CA 0.129 62.425 62.300 -0.007 0.000 1.074 93 V CB 0.611 32.430 31.823 -0.006 0.000 0.958 93 V HN 0.292 nan 8.190 nan 0.000 0.481 94 V N 7.111 127.021 119.914 -0.008 0.000 2.409 94 V HA 0.474 4.601 4.120 0.013 0.000 0.291 94 V C -0.099 175.989 176.094 -0.010 0.000 1.020 94 V CA -0.442 61.853 62.300 -0.009 0.000 0.848 94 V CB 1.707 33.525 31.823 -0.009 0.000 0.990 94 V HN 0.653 nan 8.190 nan 0.000 0.430 95 I N 4.268 124.832 120.570 -0.010 0.000 2.321 95 I HA 0.387 4.565 4.170 0.013 0.000 0.291 95 I C 0.200 176.303 176.117 -0.023 0.000 0.998 95 I CA -0.266 61.026 61.300 -0.014 0.000 1.227 95 I CB 1.328 39.324 38.000 -0.006 0.000 1.368 95 I HN 0.614 nan 8.210 nan 0.000 0.466 96 E N 5.895 126.078 120.200 -0.029 0.000 2.109 96 E HA 0.327 4.685 4.350 0.013 0.000 0.278 96 E C -0.876 175.684 176.600 -0.066 0.000 0.954 96 E CA -0.651 55.726 56.400 -0.038 0.000 0.779 96 E CB 2.089 31.773 29.700 -0.026 0.000 1.093 96 E HN 0.293 nan 8.360 nan 0.000 0.401 97 V N 3.157 123.004 119.914 -0.113 0.000 2.555 97 V HA -0.035 4.092 4.120 0.013 0.000 0.286 97 V C 0.431 176.469 176.094 -0.094 0.000 1.044 97 V CA -0.343 61.827 62.300 -0.217 0.000 1.026 97 V CB 1.014 32.503 31.823 -0.556 0.000 0.981 97 V HN 0.664 nan 8.190 nan 0.000 0.480 98 D N 4.673 125.033 120.400 -0.066 0.000 2.434 98 D HA 0.048 4.696 4.640 0.013 0.000 0.252 98 D C 0.577 176.999 176.300 0.203 0.000 1.185 98 D CA -0.005 54.016 54.000 0.034 0.000 0.886 98 D CB 0.997 41.810 40.800 0.023 0.000 1.148 98 D HN 0.314 nan 8.370 nan 0.000 0.483 99 M N 2.995 122.685 119.600 0.151 0.000 2.371 99 M HA 0.171 4.658 4.480 0.013 0.000 0.246 99 M C 1.080 177.452 176.300 0.120 0.000 1.103 99 M CA 0.027 55.413 55.300 0.144 0.000 1.010 99 M CB -0.140 32.464 32.600 0.007 0.000 1.457 99 M HN 0.454 nan 8.290 nan 0.000 0.486 100 A N 0.147 122.985 122.820 0.029 0.000 2.382 100 A HA 0.300 4.627 4.320 0.013 0.000 0.228 100 A C 0.522 177.781 177.584 -0.541 0.000 1.217 100 A CA 0.023 51.895 52.037 -0.277 0.000 0.923 100 A CB 0.414 19.294 19.000 -0.199 0.000 0.979 100 A HN 0.399 nan 8.150 nan 0.000 0.515 101 N N -2.182 116.471 118.700 -0.077 0.000 2.494 101 N HA 0.426 5.174 4.740 0.013 0.000 0.270 101 N C 0.400 176.095 175.510 0.308 0.000 1.285 101 N CA 0.112 53.188 53.050 0.043 0.000 0.812 101 N CB 1.724 40.211 38.487 -0.002 0.000 1.557 101 N HN 0.489 nan 8.380 nan 0.000 0.487 102 G N -0.237 108.741 108.800 0.296 0.000 2.179 102 G HA2 -0.236 3.732 3.960 0.013 0.000 0.260 102 G HA3 -0.236 3.732 3.960 0.013 0.000 0.260 102 G C -0.700 174.340 174.900 0.233 0.000 0.977 102 G CA 0.043 45.270 45.100 0.211 0.000 0.641 102 G HN 0.490 nan 8.290 nan 0.000 0.533 103 W N 0.412 121.865 121.300 0.256 0.000 2.359 103 W HA 0.830 5.497 4.660 0.011 0.000 0.344 103 W C 0.937 177.493 176.519 0.062 0.000 1.170 103 W CA -0.588 56.851 57.345 0.156 0.000 1.296 103 W CB 0.779 30.290 29.460 0.084 0.000 1.197 103 W HN 0.142 nan 8.180 nan 0.000 0.618 104 R N 0.622 121.274 120.500 0.254 0.000 2.740 104 R HA 0.580 4.928 4.340 0.013 0.000 0.273 104 R C 0.060 176.342 176.300 -0.030 0.000 0.998 104 R CA -1.161 54.990 56.100 0.086 0.000 0.900 104 R CB 1.367 31.688 30.300 0.035 0.000 1.223 104 R HN 0.648 nan 8.270 nan 0.000 0.466 105 G N 0.458 109.157 108.800 -0.168 0.000 2.594 105 G HA2 0.137 4.105 3.960 0.013 0.000 0.243 105 G HA3 0.137 4.105 3.960 0.013 0.000 0.243 105 G C -0.593 173.768 174.900 -0.899 0.000 1.229 105 G CA -0.185 44.606 45.100 -0.515 0.000 0.843 105 G HN 0.541 nan 8.290 nan 0.000 0.578 106 N N -0.819 117.376 118.700 -0.841 0.000 2.308 106 N HA 0.528 5.275 4.740 0.013 0.000 0.283 106 N C -1.388 174.009 175.510 -0.189 0.000 1.105 106 N CA -0.562 52.215 53.050 -0.455 0.000 0.840 106 N CB 2.208 40.600 38.487 -0.157 0.000 1.633 106 N HN 0.674 nan 8.380 nan 0.000 0.476 107 A N 1.193 124.012 122.820 -0.001 0.000 2.357 107 A HA 0.422 4.750 4.320 0.013 0.000 0.295 107 A C 0.305 177.846 177.584 -0.073 0.000 1.121 107 A CA -0.474 51.581 52.037 0.030 0.000 0.742 107 A CB 0.766 19.837 19.000 0.118 0.000 1.181 107 A HN 0.656 nan 8.150 nan 0.000 0.454 108 S N 1.516 117.152 115.700 -0.107 0.000 2.539 108 S HA 0.458 4.935 4.470 0.013 0.000 0.221 108 S C 0.867 175.383 174.600 -0.140 0.000 0.987 108 S CA 0.514 58.619 58.200 -0.159 0.000 0.929 108 S CB 0.188 63.254 63.200 -0.223 0.000 0.832 108 S HN 1.286 nan 8.310 nan 0.000 0.492 109 G N 1.435 110.177 108.800 -0.096 0.000 3.211 109 G HA2 0.465 4.433 3.960 0.013 0.000 0.167 109 G HA3 0.465 4.433 3.960 0.013 0.000 0.167 109 G C 0.348 175.215 174.900 -0.055 0.000 1.212 109 G CA 0.093 45.146 45.100 -0.078 0.000 0.928 109 G HN 0.485 nan 8.290 nan 0.000 0.607 110 S N -1.050 114.626 115.700 -0.040 0.000 2.597 110 S HA 0.296 4.774 4.470 0.013 0.000 0.224 110 S C 0.261 174.850 174.600 -0.018 0.000 0.955 110 S CA 0.023 58.204 58.200 -0.031 0.000 0.933 110 S CB 0.103 63.285 63.200 -0.030 0.000 0.788 110 S HN 0.344 nan 8.310 nan 0.000 0.488 111 T N 2.323 116.873 114.554 -0.007 0.000 2.812 111 T HA 0.488 4.846 4.350 0.013 0.000 0.282 111 T C -0.295 174.414 174.700 0.015 0.000 0.990 111 T CA -0.427 61.677 62.100 0.007 0.000 0.960 111 T CB 1.729 70.612 68.868 0.025 0.000 0.948 111 T HN 0.199 nan 8.240 nan 0.000 0.438 112 S N 2.382 118.080 115.700 -0.004 0.000 2.585 112 S HA 0.260 4.737 4.470 0.013 0.000 0.273 112 S C 0.182 174.786 174.600 0.006 0.000 1.339 112 S CA -0.571 57.608 58.200 -0.035 0.000 1.028 112 S CB 0.068 63.217 63.200 -0.085 0.000 0.906 112 S HN 0.879 nan 8.310 nan 0.000 0.528 113 H N -0.955 118.118 119.070 0.004 0.000 2.508 113 H HA 0.617 5.180 4.556 0.011 0.000 0.344 113 H C 0.390 175.737 175.328 0.030 0.000 1.192 113 H CA -0.701 55.360 56.048 0.023 0.000 1.290 113 H CB 0.644 30.404 29.762 -0.003 0.000 1.571 113 H HN 0.388 nan 8.280 nan 0.000 0.555 114 S N 0.436 116.252 115.700 0.194 0.000 2.562 114 S HA 0.475 4.953 4.470 0.013 0.000 0.246 114 S C 0.975 175.700 174.600 0.208 0.000 1.056 114 S CA -0.189 58.090 58.200 0.130 0.000 1.042 114 S CB -0.983 62.273 63.200 0.094 0.000 0.822 114 S HN 1.375 nan 8.310 nan 0.000 0.465 115 G N 1.802 110.858 108.800 0.427 0.000 2.598 115 G HA2 -0.145 3.822 3.960 0.013 0.000 0.244 115 G HA3 -0.145 3.822 3.960 0.013 0.000 0.244 115 G C -0.504 174.466 174.900 0.117 0.000 1.302 115 G CA 0.016 45.266 45.100 0.250 0.000 0.903 115 G HN 1.417 nan 8.290 nan 0.000 0.575 116 I N -3.924 116.664 120.570 0.029 0.000 3.042 116 I HA 0.894 5.072 4.170 0.013 0.000 0.310 116 I C -0.041 176.004 176.117 -0.119 0.000 1.117 116 I CA -0.939 60.331 61.300 -0.051 0.000 1.003 116 I CB 2.117 40.023 38.000 -0.157 0.000 1.228 116 I HN 0.681 nan 8.210 nan 0.000 0.443 117 T N 2.266 116.726 114.554 -0.157 0.000 2.879 117 T HA 0.535 4.893 4.350 0.013 0.000 0.290 117 T C -1.142 173.449 174.700 -0.181 0.000 0.993 117 T CA -0.188 61.836 62.100 -0.125 0.000 0.975 117 T CB 0.488 69.335 68.868 -0.034 0.000 0.981 117 T HN 0.363 nan 8.240 nan 0.000 0.439 118 Y N 2.181 122.469 120.300 -0.021 0.000 2.299 118 Y HA 0.555 5.112 4.550 0.011 0.000 0.326 118 Y C 1.177 177.051 175.900 -0.044 0.000 1.164 118 Y CA -0.269 57.801 58.100 -0.050 0.000 1.234 118 Y CB 1.131 39.574 38.460 -0.028 0.000 1.219 118 Y HN 0.745 nan 8.280 nan 0.000 0.497 119 S N 0.159 115.927 115.700 0.113 0.000 2.705 119 S HA 0.708 5.185 4.470 0.013 0.000 0.280 119 S C 0.539 175.153 174.600 0.023 0.000 1.174 119 S CA -0.452 57.776 58.200 0.046 0.000 0.823 119 S CB 1.143 64.348 63.200 0.009 0.000 1.162 119 S HN 0.735 nan 8.310 nan 0.000 0.487 120 A N 0.465 123.287 122.820 0.004 0.000 2.024 120 A HA -0.042 4.285 4.320 0.013 0.000 0.220 120 A C 1.369 178.942 177.584 -0.018 0.000 1.164 120 A CA 1.997 54.029 52.037 -0.008 0.000 0.643 120 A CB -1.132 17.862 19.000 -0.011 0.000 0.806 120 A HN 0.790 nan 8.150 nan 0.000 0.451 121 D N -1.472 118.914 120.400 -0.024 0.000 2.363 121 D HA 0.341 4.988 4.640 0.013 0.000 0.220 121 D C 1.276 177.542 176.300 -0.057 0.000 0.994 121 D CA 1.332 55.309 54.000 -0.039 0.000 0.890 121 D CB 0.402 41.175 40.800 -0.045 0.000 0.906 121 D HN 0.596 nan 8.370 nan 0.000 0.530 122 G N -1.052 107.715 108.800 -0.054 0.000 2.178 122 G HA2 -0.107 3.861 3.960 0.013 0.000 0.147 122 G HA3 -0.107 3.861 3.960 0.013 0.000 0.147 122 G C -1.241 173.579 174.900 -0.133 0.000 1.245 122 G CA -0.271 44.771 45.100 -0.097 0.000 1.275 122 G HN 0.053 nan 8.290 nan 0.000 0.491 123 V N 1.402 121.137 119.914 -0.299 0.000 2.487 123 V HA 0.756 4.884 4.120 0.013 0.000 0.298 123 V C -0.169 175.762 176.094 -0.272 0.000 1.028 123 V CA -0.088 61.959 62.300 -0.422 0.000 0.860 123 V CB 1.506 32.773 31.823 -0.925 0.000 0.991 123 V HN 0.941 nan 8.190 nan 0.000 0.427 124 T N 5.596 120.041 114.554 -0.181 0.000 2.876 124 T HA 0.765 5.122 4.350 0.013 0.000 0.289 124 T C -0.806 173.903 174.700 0.016 0.000 1.014 124 T CA -0.319 61.714 62.100 -0.111 0.000 0.986 124 T CB 1.393 70.191 68.868 -0.116 0.000 1.021 124 T HN 0.556 nan 8.240 nan 0.000 0.458 125 F N 0.121 120.013 119.950 -0.096 0.000 2.588 125 F HA 0.890 5.425 4.527 0.013 0.000 0.314 125 F C -0.404 175.393 175.800 -0.004 0.000 1.069 125 F CA -1.870 56.105 58.000 -0.041 0.000 0.931 125 F CB 0.928 39.918 39.000 -0.017 0.000 1.260 125 F HN 0.621 nan 8.300 nan 0.000 0.465 126 A N 1.851 124.769 122.820 0.162 0.000 2.347 126 A HA 0.624 4.952 4.320 0.013 0.000 0.287 126 A C 0.234 177.961 177.584 0.238 0.000 1.199 126 A CA -0.182 51.914 52.037 0.099 0.000 0.851 126 A CB -0.500 18.565 19.000 0.108 0.000 1.118 126 A HN 1.433 nan 8.150 nan 0.000 0.525 127 A N 3.716 126.616 122.820 0.133 0.000 2.990 127 A HA 0.429 4.756 4.320 0.013 0.000 0.282 127 A C 0.954 178.673 177.584 0.224 0.000 1.688 127 A CA -0.333 51.880 52.037 0.295 0.000 1.391 127 A CB -0.742 18.467 19.000 0.349 0.000 1.112 127 A HN 0.893 nan 8.150 nan 0.000 0.588 128 L N 0.941 122.289 121.223 0.209 0.000 2.217 128 L HA 0.146 4.493 4.340 0.013 0.000 0.211 128 L C 1.431 178.359 176.870 0.097 0.000 1.107 128 L CA 1.060 55.977 54.840 0.128 0.000 0.783 128 L CB -0.216 41.912 42.059 0.114 0.000 0.919 128 L HN 0.696 nan 8.230 nan 0.000 0.442 129 G N -1.487 107.383 108.800 0.117 0.000 2.495 129 G HA2 0.159 4.127 3.960 0.013 0.000 0.294 129 G HA3 0.159 4.127 3.960 0.013 0.000 0.294 129 G C -1.978 172.974 174.900 0.087 0.000 1.397 129 G CA -0.712 44.434 45.100 0.076 0.000 0.790 129 G HN -0.081 nan 8.290 nan 0.000 0.486 130 D N -0.776 119.653 120.400 0.049 0.000 2.493 130 D HA 0.408 5.056 4.640 0.013 0.000 0.240 130 D C 1.468 177.785 176.300 0.028 0.000 1.142 130 D CA 2.343 56.367 54.000 0.040 0.000 0.872 130 D CB 0.335 41.140 40.800 0.008 0.000 1.173 130 D HN 1.683 nan 8.370 nan 0.000 0.467 131 G N 2.156 110.972 108.800 0.028 0.000 2.179 131 G HA2 -0.237 3.730 3.960 0.013 0.000 0.260 131 G HA3 -0.237 3.730 3.960 0.013 0.000 0.260 131 G C 0.259 175.160 174.900 0.001 0.000 0.977 131 G CA 0.175 45.262 45.100 -0.021 0.000 0.641 131 G HN 0.593 nan 8.290 nan 0.000 0.533 132 V N 0.699 120.656 119.914 0.072 0.000 2.498 132 V HA 0.751 4.878 4.120 0.013 0.000 0.279 132 V C 1.009 177.092 176.094 -0.018 0.000 1.048 132 V CA 0.798 63.142 62.300 0.074 0.000 0.967 132 V CB 1.143 33.072 31.823 0.178 0.000 0.988 132 V HN 1.050 nan 8.190 nan 0.000 0.473 133 G N 2.852 111.462 108.800 -0.316 0.000 2.731 133 G HA2 0.807 4.775 3.960 0.013 0.000 0.309 133 G HA3 0.807 4.775 3.960 0.013 0.000 0.309 133 G C -1.442 172.893 174.900 -0.940 0.000 1.273 133 G CA -0.084 44.557 45.100 -0.764 0.000 0.798 133 G HN 1.061 nan 8.290 nan 0.000 0.509 134 A N -0.858 121.603 122.820 -0.597 0.000 2.422 134 A HA 0.884 5.212 4.320 0.013 0.000 0.302 134 A C -0.539 177.136 177.584 0.153 0.000 1.041 134 A CA -0.122 51.829 52.037 -0.144 0.000 0.708 134 A CB 1.602 20.608 19.000 0.011 0.000 1.257 134 A HN 2.187 nan 8.150 nan 0.000 0.414 135 V N -0.446 119.541 119.914 0.121 0.000 3.130 135 V HA 1.011 5.138 4.120 0.013 0.000 0.310 135 V C -0.764 175.130 176.094 -0.333 0.000 1.158 135 V CA -0.990 61.192 62.300 -0.197 0.000 1.029 135 V CB 1.449 33.140 31.823 -0.220 0.000 1.057 135 V HN 1.628 nan 8.190 nan 0.000 0.436 136 F N -0.766 118.784 119.950 -0.666 0.000 2.715 136 F HA 0.912 5.446 4.527 0.011 0.000 0.318 136 F C -1.266 174.307 175.800 -0.378 0.000 1.141 136 F CA -0.922 56.685 58.000 -0.655 0.000 0.950 136 F CB 1.336 39.635 39.000 -1.170 0.000 1.374 136 F HN 0.468 nan 8.300 nan 0.000 0.477 137 D N 1.885 122.202 120.400 -0.137 0.000 2.256 137 D HA 0.400 5.048 4.640 0.013 0.000 0.246 137 D C -0.514 175.794 176.300 0.014 0.000 1.042 137 D CA -0.082 53.836 54.000 -0.137 0.000 0.841 137 D CB 2.574 43.343 40.800 -0.051 0.000 1.223 137 D HN 0.352 nan 8.370 nan 0.000 0.470 138 I N 1.644 122.183 120.570 -0.051 0.000 2.325 138 I HA 0.233 4.411 4.170 0.013 0.000 0.291 138 I C 0.729 176.843 176.117 -0.005 0.000 1.019 138 I CA -0.790 60.521 61.300 0.018 0.000 1.302 138 I CB 0.485 38.487 38.000 0.003 0.000 1.401 138 I HN 0.303 nan 8.210 nan 0.000 0.485 139 A N 8.060 130.885 122.820 0.008 0.000 2.488 139 A HA 0.284 4.611 4.320 0.013 0.000 0.249 139 A C 0.741 178.321 177.584 -0.006 0.000 1.083 139 A CA -0.453 51.583 52.037 -0.002 0.000 0.768 139 A CB 0.114 19.116 19.000 0.002 0.000 1.017 139 A HN 0.803 nan 8.150 nan 0.000 0.496 140 R N 3.140 123.632 120.500 -0.014 0.000 2.734 140 R HA 0.386 4.733 4.340 0.013 0.000 0.266 140 R C -2.262 174.032 176.300 -0.011 0.000 1.044 140 R CA -0.837 55.254 56.100 -0.015 0.000 1.128 140 R CB -0.430 29.854 30.300 -0.026 0.000 1.010 140 R HN 0.552 nan 8.270 nan 0.000 0.461 141 P HA 0.145 nan 4.420 nan 0.000 0.278 141 P C -0.922 176.378 177.300 -0.001 0.000 1.266 141 P CA -0.543 62.551 63.100 -0.009 0.000 0.807 141 P CB 1.375 33.069 31.700 -0.009 0.000 1.094 142 T N -3.706 110.852 114.554 0.007 0.000 2.893 142 T HA 0.516 4.873 4.350 0.013 0.000 0.291 142 T C -0.458 174.260 174.700 0.029 0.000 1.028 142 T CA -0.563 61.550 62.100 0.023 0.000 0.995 142 T CB 0.843 69.740 68.868 0.049 0.000 1.051 142 T HN 0.250 nan 8.240 nan 0.000 0.470 143 T N 3.603 118.173 114.554 0.026 0.000 3.401 143 T HA 0.338 4.695 4.350 0.013 0.000 0.341 143 T C 0.806 175.519 174.700 0.021 0.000 1.674 143 T CA -0.433 61.683 62.100 0.026 0.000 1.600 143 T CB -0.255 68.621 68.868 0.013 0.000 0.974 143 T HN 0.581 nan 8.240 nan 0.000 0.672 144 L N 0.353 121.602 121.223 0.044 0.000 2.607 144 L HA 0.248 4.595 4.340 0.013 0.000 0.228 144 L C 0.980 177.826 176.870 -0.040 0.000 1.123 144 L CA 0.146 54.976 54.840 -0.016 0.000 0.890 144 L CB 0.270 42.295 42.059 -0.057 0.000 1.103 144 L HN 0.333 nan 8.230 nan 0.000 0.468 145 E N 1.150 121.372 120.200 0.036 0.000 2.376 145 E HA -0.054 4.303 4.350 0.013 0.000 0.266 145 E C 0.013 176.606 176.600 -0.011 0.000 1.009 145 E CA 0.344 56.761 56.400 0.028 0.000 0.902 145 E CB 0.535 30.274 29.700 0.065 0.000 0.972 145 E HN 0.142 nan 8.360 nan 0.000 0.439 146 D N -0.588 119.795 120.400 -0.028 0.000 3.079 146 D HA -0.192 4.456 4.640 0.013 0.000 0.214 146 D C -0.020 176.253 176.300 -0.044 0.000 1.145 146 D CA 1.277 55.259 54.000 -0.029 0.000 0.958 146 D CB -1.211 39.582 40.800 -0.011 0.000 1.117 146 D HN 0.532 nan 8.370 nan 0.000 0.416 147 A N 0.117 122.895 122.820 -0.071 0.000 2.351 147 A HA 0.530 4.857 4.320 0.013 0.000 0.257 147 A C 0.472 178.008 177.584 -0.080 0.000 1.087 147 A CA -0.197 51.796 52.037 -0.073 0.000 0.798 147 A CB 1.096 20.040 19.000 -0.094 0.000 1.033 147 A HN 0.070 nan 8.150 nan 0.000 0.488 148 V N 3.315 123.195 119.914 -0.057 0.000 2.384 148 V HA 0.294 4.422 4.120 0.013 0.000 0.287 148 V C -0.209 175.861 176.094 -0.041 0.000 1.020 148 V CA -0.105 62.167 62.300 -0.047 0.000 0.850 148 V CB 1.044 32.851 31.823 -0.027 0.000 0.987 148 V HN 0.682 nan 8.190 nan 0.000 0.436 149 I N 4.344 124.887 120.570 -0.046 0.000 2.342 149 I HA 0.658 4.835 4.170 0.013 0.000 0.291 149 I C 0.475 176.592 176.117 0.000 0.000 1.010 149 I CA -0.095 61.192 61.300 -0.022 0.000 1.308 149 I CB 1.420 39.395 38.000 -0.041 0.000 1.400 149 I HN 0.677 nan 8.210 nan 0.000 0.488 150 A N 8.377 131.207 122.820 0.016 0.000 2.319 150 A HA 0.821 5.148 4.320 0.013 0.000 0.310 150 A C -0.498 177.109 177.584 0.038 0.000 1.152 150 A CA -0.625 51.425 52.037 0.021 0.000 0.783 150 A CB 0.945 19.951 19.000 0.012 0.000 1.184 150 A HN 0.705 nan 8.150 nan 0.000 0.474 151 M N 2.934 122.562 119.600 0.046 0.000 2.311 151 M HA 0.356 4.844 4.480 0.013 0.000 0.325 151 M C -0.948 175.372 176.300 0.033 0.000 1.061 151 M CA -0.736 54.600 55.300 0.060 0.000 0.957 151 M CB 1.953 34.608 32.600 0.092 0.000 1.646 151 M HN 0.345 nan 8.290 nan 0.000 0.434 152 V N 4.564 124.490 119.914 0.020 0.000 2.406 152 V HA 0.480 4.607 4.120 0.013 0.000 0.272 152 V C -0.027 176.059 176.094 -0.013 0.000 1.043 152 V CA -0.586 61.715 62.300 0.000 0.000 0.915 152 V CB 1.227 33.046 31.823 -0.007 0.000 0.988 152 V HN 0.715 nan 8.190 nan 0.000 0.466 153 V N 2.435 122.335 119.914 -0.022 0.000 3.001 153 V HA 0.729 4.856 4.120 0.013 0.000 0.314 153 V C -0.653 175.402 176.094 -0.064 0.000 1.099 153 V CA -0.825 61.445 62.300 -0.049 0.000 0.989 153 V CB 2.388 34.180 31.823 -0.051 0.000 1.040 153 V HN 0.758 nan 8.190 nan 0.000 0.434 154 N N 1.248 119.891 118.700 -0.095 0.000 2.346 154 N HA 0.536 5.283 4.740 0.013 0.000 0.289 154 N C -1.307 174.119 175.510 -0.141 0.000 1.027 154 N CA -0.200 52.794 53.050 -0.094 0.000 0.864 154 N CB 2.266 40.707 38.487 -0.078 0.000 1.370 154 N HN 1.074 nan 8.380 nan 0.000 0.481 155 V N 2.417 122.256 119.914 -0.125 0.000 2.483 155 V HA 0.606 4.733 4.120 0.013 0.000 0.295 155 V C 0.453 176.508 176.094 -0.065 0.000 1.035 155 V CA -0.462 61.739 62.300 -0.165 0.000 0.896 155 V CB 1.180 32.890 31.823 -0.189 0.000 0.986 155 V HN 0.729 nan 8.190 nan 0.000 0.447 156 S N 5.105 120.776 115.700 -0.048 0.000 2.614 156 S HA 0.574 5.051 4.470 0.013 0.000 0.265 156 S C 1.424 176.061 174.600 0.062 0.000 1.303 156 S CA 0.061 58.264 58.200 0.004 0.000 1.000 156 S CB 1.348 64.546 63.200 -0.003 0.000 0.935 156 S HN 1.911 nan 8.310 nan 0.000 0.551 157 A N 1.173 124.015 122.820 0.037 0.000 1.908 157 A HA -0.100 4.227 4.320 0.013 0.000 0.218 157 A C 2.104 179.715 177.584 0.046 0.000 1.181 157 A CA 1.744 53.803 52.037 0.038 0.000 0.627 157 A CB -1.167 17.843 19.000 0.018 0.000 0.818 157 A HN 0.969 nan 8.150 nan 0.000 0.445 158 E N -1.625 118.601 120.200 0.044 0.000 2.110 158 E HA -0.171 4.186 4.350 0.013 0.000 0.193 158 E C 1.717 178.341 176.600 0.040 0.000 0.988 158 E CA 1.204 57.622 56.400 0.031 0.000 0.804 158 E CB -0.240 29.475 29.700 0.025 0.000 0.745 158 E HN 0.709 nan 8.360 nan 0.000 0.458 159 F N 2.005 121.933 119.950 -0.035 0.000 2.113 159 F HA -0.196 4.339 4.527 0.012 0.000 0.297 159 F C 2.301 178.090 175.800 -0.017 0.000 1.103 159 F CA 1.574 59.554 58.000 -0.033 0.000 1.248 159 F CB 0.012 38.978 39.000 -0.056 0.000 0.999 159 F HN -0.197 nan 8.300 nan 0.000 0.475 160 K N 1.052 121.572 120.400 0.199 0.000 2.063 160 K HA -0.124 4.203 4.320 0.013 0.000 0.208 160 K C 2.016 178.611 176.600 -0.008 0.000 1.048 160 K CA 1.673 58.025 56.287 0.109 0.000 0.928 160 K CB -0.917 31.643 32.500 0.100 0.000 0.713 160 K HN 0.250 nan 8.250 nan 0.000 0.442 161 A N 0.226 123.036 122.820 -0.018 0.000 2.019 161 A HA -0.137 4.190 4.320 0.013 0.000 0.219 161 A C 2.134 179.669 177.584 -0.081 0.000 1.164 161 A CA 2.050 54.064 52.037 -0.039 0.000 0.644 161 A CB -0.940 18.045 19.000 -0.024 0.000 0.805 161 A HN 0.570 nan 8.150 nan 0.000 0.449 162 S N -1.140 114.471 115.700 -0.149 0.000 2.481 162 S HA -0.067 4.410 4.470 0.013 0.000 0.231 162 S C 0.682 175.163 174.600 -0.198 0.000 0.996 162 S CA 1.055 59.139 58.200 -0.194 0.000 0.942 162 S CB -0.406 62.616 63.200 -0.298 0.000 0.768 162 S HN 0.627 nan 8.310 nan 0.000 0.520 163 E N -0.386 119.699 120.200 -0.192 0.000 3.286 163 E HA -0.193 4.164 4.350 0.013 0.000 0.292 163 E C 0.292 176.797 176.600 -0.158 0.000 0.928 163 E CA 0.301 56.622 56.400 -0.132 0.000 0.982 163 E CB -2.208 27.447 29.700 -0.075 0.000 1.500 163 E HN 0.802 nan 8.360 nan 0.000 0.441 164 A N 0.752 123.372 122.820 -0.332 0.000 2.332 164 A HA 0.447 4.775 4.320 0.013 0.000 0.258 164 A C 0.444 178.005 177.584 -0.039 0.000 1.087 164 A CA -0.283 51.592 52.037 -0.270 0.000 0.802 164 A CB 0.475 19.180 19.000 -0.493 0.000 1.042 164 A HN 0.173 nan 8.150 nan 0.000 0.489 165 N N -0.438 118.326 118.700 0.108 0.000 2.485 165 N HA 0.600 5.348 4.740 0.013 0.000 0.280 165 N C -1.087 174.616 175.510 0.322 0.000 1.205 165 N CA -0.315 52.856 53.050 0.201 0.000 0.959 165 N CB 1.154 39.718 38.487 0.129 0.000 1.206 165 N HN 0.531 nan 8.380 nan 0.000 0.545 166 L N 0.803 122.181 121.223 0.259 0.000 2.362 166 L HA 0.393 4.741 4.340 0.013 0.000 0.275 166 L C -0.121 176.866 176.870 0.194 0.000 0.998 166 L CA -0.503 54.475 54.840 0.231 0.000 0.820 166 L CB 1.861 44.008 42.059 0.147 0.000 1.270 166 L HN 0.368 nan 8.230 nan 0.000 0.415 167 Q N 4.132 124.068 119.800 0.226 0.000 2.339 167 Q HA 0.485 4.832 4.340 0.013 0.000 0.268 167 Q C -1.070 175.123 176.000 0.321 0.000 1.027 167 Q CA -0.575 55.373 55.803 0.240 0.000 0.759 167 Q CB 1.592 30.470 28.738 0.234 0.000 1.244 167 Q HN 0.583 nan 8.270 nan 0.000 0.464 168 I N 5.420 126.127 120.570 0.227 0.000 2.588 168 I HA 0.239 4.416 4.170 0.013 0.000 0.283 168 I C -0.197 176.043 176.117 0.205 0.000 1.119 168 I CA -0.057 61.338 61.300 0.159 0.000 1.419 168 I CB 0.168 38.203 38.000 0.058 0.000 1.394 168 I HN 0.545 nan 8.210 nan 0.000 0.562 169 F N 4.311 124.217 119.950 -0.073 0.000 2.685 169 F HA 0.927 5.461 4.527 0.011 0.000 0.315 169 F C -0.999 174.631 175.800 -0.283 0.000 1.126 169 F CA -1.153 56.726 58.000 -0.202 0.000 0.950 169 F CB 1.318 40.216 39.000 -0.170 0.000 1.360 169 F HN 0.415 nan 8.300 nan 0.000 0.469 170 A N 1.505 124.126 122.820 -0.331 0.000 2.549 170 A HA 0.794 5.121 4.320 0.013 0.000 0.297 170 A C -1.632 175.929 177.584 -0.038 0.000 1.061 170 A CA -0.548 51.309 52.037 -0.300 0.000 0.690 170 A CB 1.986 20.727 19.000 -0.431 0.000 1.287 170 A HN 1.166 nan 8.150 nan 0.000 0.402 171 Q N 1.276 121.147 119.800 0.119 0.000 2.522 171 Q HA 0.629 4.977 4.340 0.013 0.000 0.285 171 Q C -1.707 174.348 176.000 0.092 0.000 0.982 171 Q CA -0.946 54.954 55.803 0.161 0.000 0.805 171 Q CB 1.223 30.151 28.738 0.318 0.000 1.457 171 Q HN 0.590 nan 8.270 nan 0.000 0.394 172 L N 1.924 123.112 121.223 -0.058 0.000 2.418 172 L HA 0.282 4.630 4.340 0.013 0.000 0.274 172 L C 0.239 176.929 176.870 -0.299 0.000 1.135 172 L CA -0.286 54.448 54.840 -0.177 0.000 0.870 172 L CB 0.224 42.135 42.059 -0.246 0.000 1.154 172 L HN 0.481 nan 8.230 nan 0.000 0.462 173 K N 3.232 123.430 120.400 -0.336 0.000 2.416 173 K HA 0.012 4.340 4.320 0.013 0.000 0.283 173 K C 0.492 176.572 176.600 -0.867 0.000 1.037 173 K CA 0.150 56.054 56.287 -0.640 0.000 0.995 173 K CB 0.492 32.823 32.500 -0.283 0.000 0.938 173 K HN 0.497 nan 8.250 nan 0.000 0.475 174 E N 1.008 120.192 120.200 -1.693 0.000 3.916 174 E HA -0.208 4.149 4.350 0.013 0.000 0.331 174 E C -0.780 175.323 176.600 -0.829 0.000 0.729 174 E CA 1.311 57.025 56.400 -1.142 0.000 1.222 174 E CB -0.846 28.573 29.700 -0.468 0.000 1.633 174 E HN 0.621 nan 8.360 nan 0.000 0.437 175 D N -1.216 118.724 120.400 -0.767 0.000 2.879 175 D HA 0.196 4.843 4.640 0.013 0.000 0.351 175 D C 0.301 176.504 176.300 -0.162 0.000 1.239 175 D CA -0.301 53.494 54.000 -0.342 0.000 0.771 175 D CB -0.617 40.052 40.800 -0.219 0.000 1.176 175 D HN 0.203 nan 8.370 nan 0.000 0.496 176 W N 0.715 122.055 121.300 0.066 0.000 2.331 176 W HA -0.207 4.458 4.660 0.008 0.000 0.291 176 W C 2.495 179.149 176.519 0.225 0.000 1.214 176 W CA 1.100 58.525 57.345 0.133 0.000 1.228 176 W CB -0.447 29.078 29.460 0.109 0.000 1.135 176 W HN 0.292 nan 8.180 nan 0.000 0.537 177 S N -0.044 115.865 115.700 0.348 0.000 2.453 177 S HA -0.038 4.439 4.470 0.013 0.000 0.231 177 S C 0.829 175.659 174.600 0.384 0.000 1.005 177 S CA 0.511 58.881 58.200 0.284 0.000 0.949 177 S CB -0.236 63.042 63.200 0.130 0.000 0.774 177 S HN -0.104 nan 8.310 nan 0.000 0.510 178 K N 2.597 123.151 120.400 0.257 0.000 2.292 178 K HA 0.646 4.973 4.320 0.013 0.000 0.290 178 K C 0.355 177.024 176.600 0.115 0.000 1.083 178 K CA 0.200 56.573 56.287 0.143 0.000 0.918 178 K CB 0.466 32.941 32.500 -0.043 0.000 1.089 178 K HN 0.447 nan 8.250 nan 0.000 0.473 179 G N 1.202 110.112 108.800 0.182 0.000 2.554 179 G HA2 0.259 4.227 3.960 0.013 0.000 0.306 179 G HA3 0.259 4.227 3.960 0.013 0.000 0.306 179 G C -1.571 173.183 174.900 -0.245 0.000 1.320 179 G CA -0.512 44.515 45.100 -0.121 0.000 0.800 179 G HN 0.294 nan 8.290 nan 0.000 0.481 180 E N -0.261 119.681 120.200 -0.431 0.000 2.073 180 E HA 0.490 4.848 4.350 0.013 0.000 0.269 180 E C -0.789 175.510 176.600 -0.502 0.000 0.917 180 E CA -0.861 55.359 56.400 -0.301 0.000 0.757 180 E CB 0.588 30.125 29.700 -0.271 0.000 1.111 180 E HN 0.453 nan 8.360 nan 0.000 0.410 181 W N 2.808 124.195 121.300 0.145 0.000 2.862 181 W HA 0.263 4.930 4.660 0.011 0.000 0.376 181 W C 0.317 176.885 176.519 0.081 0.000 1.028 181 W CA -0.405 57.006 57.345 0.110 0.000 1.757 181 W CB 1.028 30.536 29.460 0.079 0.000 1.128 181 W HN 0.426 nan 8.180 nan 0.000 0.566 182 D N -0.069 120.459 120.400 0.213 0.000 2.340 182 D HA 0.109 4.756 4.640 0.013 0.000 0.217 182 D C 0.101 176.468 176.300 0.111 0.000 1.081 182 D CA 0.355 54.446 54.000 0.152 0.000 0.842 182 D CB -0.088 40.781 40.800 0.115 0.000 0.934 182 D HN -0.047 nan 8.370 nan 0.000 0.511 183 c N 1.202 119.870 118.600 0.112 0.000 2.350 183 c HA 0.706 5.283 4.570 0.013 0.000 0.348 183 c C 0.027 174.187 174.090 0.117 0.000 1.260 183 c CA -0.760 55.624 56.329 0.091 0.000 1.966 183 c CB 0.132 42.682 42.510 0.067 0.000 2.380 183 c HN 0.213 nan 8.230 nan 0.000 0.535 184 L N 2.785 124.067 121.223 0.098 0.000 2.549 184 L HA 0.699 5.047 4.340 0.013 0.000 0.259 184 L C -0.787 176.137 176.870 0.090 0.000 0.934 184 L CA -0.117 54.786 54.840 0.106 0.000 0.865 184 L CB 1.471 43.590 42.059 0.100 0.000 1.352 184 L HN 0.782 nan 8.230 nan 0.000 0.410 185 A N 2.987 125.868 122.820 0.101 0.000 2.285 185 A HA 0.803 5.130 4.320 0.013 0.000 0.310 185 A C 0.076 177.721 177.584 0.103 0.000 1.266 185 A CA 0.081 52.172 52.037 0.091 0.000 0.832 185 A CB 0.601 19.654 19.000 0.088 0.000 1.163 185 A HN 0.931 nan 8.150 nan 0.000 0.499 186 G N 0.496 109.346 108.800 0.083 0.000 2.507 186 G HA2 0.382 4.349 3.960 0.013 0.000 0.271 186 G HA3 0.382 4.349 3.960 0.013 0.000 0.271 186 G C 1.109 176.062 174.900 0.087 0.000 1.189 186 G CA 0.470 45.619 45.100 0.082 0.000 0.859 186 G HN 0.851 nan 8.290 nan 0.000 0.542 187 S N 0.229 115.980 115.700 0.085 0.000 2.380 187 S HA -0.250 4.228 4.470 0.013 0.000 0.229 187 S C 2.700 177.338 174.600 0.064 0.000 1.043 187 S CA 2.528 60.778 58.200 0.083 0.000 1.038 187 S CB -0.486 62.734 63.200 0.034 0.000 0.872 187 S HN 0.971 nan 8.310 nan 0.000 0.456 188 S N 0.683 116.411 115.700 0.046 0.000 2.419 188 S HA -0.051 4.427 4.470 0.013 0.000 0.235 188 S C 1.347 175.971 174.600 0.039 0.000 1.019 188 S CA 1.028 59.250 58.200 0.036 0.000 0.982 188 S CB -0.406 62.810 63.200 0.028 0.000 0.789 188 S HN 0.599 nan 8.310 nan 0.000 0.490 189 E N 0.788 121.017 120.200 0.048 0.000 2.474 189 E HA 0.355 4.712 4.350 0.013 0.000 0.195 189 E C 0.360 176.990 176.600 0.049 0.000 1.039 189 E CA -0.037 56.389 56.400 0.044 0.000 0.881 189 E CB 0.016 29.742 29.700 0.044 0.000 0.970 189 E HN 0.580 nan 8.360 nan 0.000 0.486 190 L N -0.059 121.202 121.223 0.064 0.000 2.387 190 L HA 0.497 4.845 4.340 0.013 0.000 0.266 190 L C 0.466 177.370 176.870 0.058 0.000 1.059 190 L CA -0.438 54.444 54.840 0.069 0.000 0.801 190 L CB 1.553 43.682 42.059 0.117 0.000 1.223 190 L HN -0.204 nan 8.230 nan 0.000 0.456 191 T N -0.888 113.695 114.554 0.048 0.000 2.889 191 T HA 0.544 4.902 4.350 0.013 0.000 0.315 191 T C 0.005 174.723 174.700 0.031 0.000 1.291 191 T CA 0.092 62.214 62.100 0.038 0.000 1.028 191 T CB 1.778 70.660 68.868 0.023 0.000 1.235 191 T HN 0.637 nan 8.240 nan 0.000 0.491 192 A N 1.911 124.749 122.820 0.030 0.000 2.275 192 A HA 0.244 4.572 4.320 0.013 0.000 0.212 192 A C 1.421 179.008 177.584 0.004 0.000 1.201 192 A CA 0.473 52.520 52.037 0.018 0.000 0.843 192 A CB -0.160 18.856 19.000 0.027 0.000 0.873 192 A HN 0.816 nan 8.150 nan 0.000 0.492 193 D N 0.211 120.615 120.400 0.006 0.000 2.249 193 D HA 0.013 4.660 4.640 0.013 0.000 0.205 193 D C 1.014 177.312 176.300 -0.003 0.000 0.962 193 D CA 1.709 55.710 54.000 0.002 0.000 0.860 193 D CB 0.218 41.021 40.800 0.004 0.000 0.955 193 D HN 0.563 nan 8.370 nan 0.000 0.505 194 T N -2.078 112.473 114.554 -0.004 0.000 2.864 194 T HA 0.326 4.684 4.350 0.013 0.000 0.299 194 T C -0.745 173.947 174.700 -0.013 0.000 1.166 194 T CA -1.017 61.078 62.100 -0.008 0.000 1.007 194 T CB 2.519 71.385 68.868 -0.004 0.000 1.219 194 T HN -0.368 nan 8.240 nan 0.000 0.506 195 D N 0.602 120.992 120.400 -0.016 0.000 2.378 195 D HA 0.524 5.171 4.640 0.013 0.000 0.238 195 D C -0.172 176.120 176.300 -0.013 0.000 1.180 195 D CA 0.119 54.107 54.000 -0.021 0.000 0.895 195 D CB 0.478 41.265 40.800 -0.021 0.000 1.192 195 D HN 0.509 nan 8.370 nan 0.000 0.438 196 L N 0.200 121.415 121.223 -0.014 0.000 2.393 196 L HA 0.405 4.752 4.340 0.013 0.000 0.260 196 L C -0.104 176.765 176.870 -0.002 0.000 1.002 196 L CA -0.784 54.053 54.840 -0.004 0.000 0.818 196 L CB 2.391 44.449 42.059 -0.001 0.000 1.369 196 L HN 0.115 nan 8.230 nan 0.000 0.412 197 T N 2.962 117.519 114.554 0.005 0.000 2.770 197 T HA 0.617 4.975 4.350 0.013 0.000 0.283 197 T C -0.409 174.301 174.700 0.016 0.000 0.988 197 T CA -0.353 61.753 62.100 0.010 0.000 0.957 197 T CB 0.633 69.506 68.868 0.008 0.000 0.930 197 T HN 0.228 nan 8.240 nan 0.000 0.443 198 L N 3.758 124.995 121.223 0.023 0.000 2.329 198 L HA 0.714 5.061 4.340 0.013 0.000 0.279 198 L C 0.702 177.590 176.870 0.030 0.000 1.014 198 L CA -0.892 53.966 54.840 0.031 0.000 0.814 198 L CB 1.842 43.926 42.059 0.041 0.000 1.257 198 L HN 0.679 nan 8.230 nan 0.000 0.424 199 T N -1.124 113.446 114.554 0.026 0.000 2.916 199 T HA 0.612 4.969 4.350 0.013 0.000 0.292 199 T C -0.903 173.805 174.700 0.013 0.000 1.055 199 T CA -0.781 61.328 62.100 0.016 0.000 1.009 199 T CB 1.980 70.853 68.868 0.009 0.000 1.118 199 T HN 0.686 nan 8.240 nan 0.000 0.497 200 c N 2.416 121.012 118.600 -0.006 0.000 2.607 200 c HA 0.675 5.252 4.570 0.013 0.000 0.350 200 c C -0.300 173.760 174.090 -0.050 0.000 1.101 200 c CA -0.187 56.130 56.329 -0.021 0.000 1.282 200 c CB 0.298 42.790 42.510 -0.030 0.000 1.825 200 c HN 1.084 nan 8.230 nan 0.000 0.460 201 T N 6.767 121.294 114.554 -0.046 0.000 2.767 201 T HA 0.441 4.798 4.350 0.013 0.000 0.288 201 T C 0.057 174.698 174.700 -0.097 0.000 0.963 201 T CA 0.038 62.101 62.100 -0.062 0.000 1.019 201 T CB 0.481 69.329 68.868 -0.034 0.000 0.923 201 T HN 0.578 nan 8.240 nan 0.000 0.468 202 I N 3.724 124.200 120.570 -0.156 0.000 2.396 202 I HA 0.261 4.439 4.170 0.013 0.000 0.289 202 I C 0.109 176.160 176.117 -0.111 0.000 1.056 202 I CA 0.064 61.224 61.300 -0.233 0.000 1.365 202 I CB 0.540 38.264 38.000 -0.461 0.000 1.407 202 I HN 0.545 nan 8.210 nan 0.000 0.509 203 D N 6.422 126.796 120.400 -0.042 0.000 2.351 203 D HA 0.182 4.830 4.640 0.013 0.000 0.235 203 D C -0.878 175.462 176.300 0.066 0.000 1.331 203 D CA -0.366 53.645 54.000 0.018 0.000 0.959 203 D CB 0.931 41.737 40.800 0.010 0.000 1.432 203 D HN 0.264 nan 8.370 nan 0.000 0.544 204 E N 2.108 122.377 120.200 0.115 0.000 2.179 204 E HA 0.214 4.571 4.350 0.013 0.000 0.275 204 E C 0.395 177.043 176.600 0.081 0.000 0.945 204 E CA -0.532 55.942 56.400 0.124 0.000 0.792 204 E CB 1.793 31.601 29.700 0.180 0.000 1.125 204 E HN 0.339 nan 8.360 nan 0.000 0.397 205 D N 1.292 121.731 120.400 0.065 0.000 2.178 205 D HA -0.167 4.481 4.640 0.013 0.000 0.201 205 D C 1.001 177.323 176.300 0.036 0.000 0.980 205 D CA 1.205 55.232 54.000 0.045 0.000 0.842 205 D CB 0.141 40.966 40.800 0.041 0.000 0.948 205 D HN 0.485 nan 8.370 nan 0.000 0.472 206 D N -0.082 120.338 120.400 0.033 0.000 2.328 206 D HA -0.084 4.563 4.640 0.013 0.000 0.226 206 D C -0.121 176.185 176.300 0.010 0.000 1.066 206 D CA 0.024 54.033 54.000 0.016 0.000 0.861 206 D CB -0.184 40.618 40.800 0.004 0.000 0.912 206 D HN -0.161 nan 8.370 nan 0.000 0.521 207 D N 0.711 121.130 120.400 0.031 0.000 2.811 207 D HA -0.228 4.419 4.640 0.013 0.000 0.231 207 D C 1.224 177.530 176.300 0.009 0.000 1.157 207 D CA 1.153 55.177 54.000 0.039 0.000 0.716 207 D CB -1.334 39.482 40.800 0.027 0.000 1.077 207 D HN 0.686 nan 8.370 nan 0.000 0.428 208 K N -0.714 119.661 120.400 -0.042 0.000 2.286 208 K HA -0.154 4.173 4.320 0.013 0.000 0.203 208 K C 1.600 178.035 176.600 -0.274 0.000 1.045 208 K CA 1.173 57.347 56.287 -0.188 0.000 0.935 208 K CB -0.335 31.983 32.500 -0.303 0.000 0.737 208 K HN 0.209 nan 8.250 nan 0.000 0.460 209 F N 1.293 121.219 119.950 -0.040 0.000 2.797 209 F HA 0.151 4.685 4.527 0.012 0.000 0.302 209 F C -0.045 175.729 175.800 -0.043 0.000 1.130 209 F CA -0.379 57.590 58.000 -0.051 0.000 1.387 209 F CB 0.051 39.014 39.000 -0.063 0.000 1.107 209 F HN -0.040 nan 8.300 nan 0.000 0.577 210 N N 2.025 120.778 118.700 0.088 0.000 2.527 210 N HA 0.355 5.103 4.740 0.013 0.000 0.236 210 N C -0.755 174.757 175.510 0.004 0.000 0.999 210 N CA -0.161 52.915 53.050 0.043 0.000 0.935 210 N CB 0.813 39.321 38.487 0.034 0.000 1.132 210 N HN 0.234 nan 8.380 nan 0.000 0.511 211 Q N -1.484 118.314 119.800 -0.004 0.000 2.702 211 Q HA 0.449 4.796 4.340 0.013 0.000 0.289 211 Q C -0.190 175.795 176.000 -0.025 0.000 0.923 211 Q CA -0.915 54.871 55.803 -0.028 0.000 0.787 211 Q CB 0.249 28.950 28.738 -0.062 0.000 1.476 211 Q HN 0.183 nan 8.270 nan 0.000 0.402 212 T N -3.462 111.073 114.554 -0.033 0.000 2.955 212 T HA 0.431 4.789 4.350 0.013 0.000 0.251 212 T C 1.441 176.119 174.700 -0.038 0.000 1.002 212 T CA 0.507 62.590 62.100 -0.029 0.000 0.970 212 T CB 0.134 68.987 68.868 -0.024 0.000 1.091 212 T HN 0.688 nan 8.240 nan 0.000 0.495 213 A N 2.052 124.842 122.820 -0.050 0.000 1.930 213 A HA 0.243 4.570 4.320 0.013 0.000 0.217 213 A C 1.377 178.920 177.584 -0.070 0.000 1.175 213 A CA 0.479 52.481 52.037 -0.059 0.000 0.627 213 A CB -0.179 18.780 19.000 -0.068 0.000 0.815 213 A HN 0.525 nan 8.150 nan 0.000 0.443 214 R N -0.030 120.422 120.500 -0.081 0.000 2.803 214 R HA 0.413 4.760 4.340 0.013 0.000 0.276 214 R C -1.515 174.738 176.300 -0.079 0.000 0.978 214 R CA -1.001 55.039 56.100 -0.099 0.000 0.939 214 R CB 1.055 31.269 30.300 -0.145 0.000 1.179 214 R HN 0.177 nan 8.270 nan 0.000 0.472 215 D N 0.839 121.192 120.400 -0.079 0.000 2.357 215 D HA 0.150 4.797 4.640 0.013 0.000 0.242 215 D C -0.406 175.851 176.300 -0.072 0.000 1.153 215 D CA 0.043 54.007 54.000 -0.060 0.000 0.918 215 D CB 1.301 42.070 40.800 -0.051 0.000 1.181 215 D HN -0.000 nan 8.370 nan 0.000 0.435 216 V N 1.713 121.595 119.914 -0.054 0.000 2.384 216 V HA 0.157 4.285 4.120 0.013 0.000 0.287 216 V C 0.179 176.199 176.094 -0.124 0.000 1.020 216 V CA -0.694 61.582 62.300 -0.039 0.000 0.850 216 V CB 1.499 33.348 31.823 0.042 0.000 0.987 216 V HN 0.386 nan 8.190 nan 0.000 0.436 217 Q N 3.772 123.514 119.800 -0.097 0.000 2.279 217 Q HA 0.590 4.937 4.340 0.013 0.000 0.256 217 Q C -1.351 174.407 176.000 -0.404 0.000 0.937 217 Q CA -0.238 55.448 55.803 -0.195 0.000 0.933 217 Q CB 1.531 30.309 28.738 0.066 0.000 1.189 217 Q HN 0.616 nan 8.270 nan 0.000 0.417 218 V N 3.266 122.691 119.914 -0.815 0.000 2.680 218 V HA 0.922 5.050 4.120 0.013 0.000 0.309 218 V C 0.331 175.730 176.094 -1.159 0.000 1.052 218 V CA -0.121 61.567 62.300 -1.019 0.000 0.908 218 V CB 1.673 32.854 31.823 -1.070 0.000 1.001 218 V HN 0.977 nan 8.190 nan 0.000 0.431 219 G N 2.692 110.831 108.800 -1.101 0.000 2.494 219 G HA2 0.654 4.622 3.960 0.013 0.000 0.308 219 G HA3 0.654 4.622 3.960 0.013 0.000 0.308 219 G C -2.030 172.617 174.900 -0.422 0.000 1.263 219 G CA -0.430 44.270 45.100 -0.668 0.000 0.840 219 G HN 0.716 nan 8.290 nan 0.000 0.479 220 I N 0.532 121.121 120.570 0.032 0.000 2.686 220 I HA 0.628 4.805 4.170 0.013 0.000 0.295 220 I C -1.015 175.312 176.117 0.351 0.000 1.114 220 I CA -0.833 60.626 61.300 0.265 0.000 1.038 220 I CB 2.143 40.291 38.000 0.246 0.000 1.238 220 I HN 0.841 nan 8.210 nan 0.000 0.420 221 Q N 6.179 126.221 119.800 0.404 0.000 2.416 221 Q HA 0.790 5.137 4.340 0.013 0.000 0.281 221 Q C -1.630 174.561 176.000 0.318 0.000 1.067 221 Q CA -1.066 54.912 55.803 0.292 0.000 0.809 221 Q CB 2.144 30.977 28.738 0.158 0.000 1.418 221 Q HN 0.666 nan 8.270 nan 0.000 0.411 222 A N 2.144 125.184 122.820 0.366 0.000 2.340 222 A HA 0.603 4.930 4.320 0.013 0.000 0.268 222 A C -0.719 177.007 177.584 0.237 0.000 1.100 222 A CA -0.455 51.827 52.037 0.408 0.000 0.803 222 A CB 0.522 19.844 19.000 0.537 0.000 1.043 222 A HN 0.531 nan 8.150 nan 0.000 0.488 223 K N 0.811 121.332 120.400 0.202 0.000 2.443 223 K HA 0.688 5.016 4.320 0.013 0.000 0.252 223 K C 0.312 176.946 176.600 0.056 0.000 0.933 223 K CA 0.263 56.612 56.287 0.103 0.000 0.792 223 K CB 1.631 34.185 32.500 0.091 0.000 1.185 223 K HN 1.652 nan 8.250 nan 0.000 0.425 224 G N 1.190 110.002 108.800 0.020 0.000 2.541 224 G HA2 -0.202 3.766 3.960 0.013 0.000 0.208 224 G HA3 -0.202 3.766 3.960 0.013 0.000 0.208 224 G C -1.001 173.884 174.900 -0.026 0.000 1.191 224 G CA -0.567 44.525 45.100 -0.013 0.000 1.217 224 G HN 0.352 nan 8.290 nan 0.000 0.566 225 T N 4.087 118.607 114.554 -0.057 0.000 3.390 225 T HA 0.599 4.957 4.350 0.013 0.000 0.351 225 T C -2.348 172.289 174.700 -0.104 0.000 1.759 225 T CA -0.325 61.740 62.100 -0.058 0.000 1.561 225 T CB 1.613 70.451 68.868 -0.051 0.000 1.011 225 T HN 0.562 nan 8.240 nan 0.000 0.689 226 P HA 0.730 nan 4.420 nan 0.000 0.276 226 P C -0.806 176.438 177.300 -0.094 0.000 1.261 226 P CA -0.468 62.516 63.100 -0.193 0.000 0.800 226 P CB 1.150 32.821 31.700 -0.049 0.000 1.066 227 A N -0.874 121.880 122.820 -0.109 0.000 2.588 227 A HA 0.787 5.115 4.320 0.013 0.000 0.290 227 A C 0.031 177.662 177.584 0.078 0.000 1.136 227 A CA -0.174 51.859 52.037 -0.006 0.000 0.681 227 A CB 0.875 19.857 19.000 -0.031 0.000 1.282 227 A HN 0.916 nan 8.150 nan 0.000 0.421 228 G N -0.898 107.944 108.800 0.070 0.000 2.598 228 G HA2 0.375 4.342 3.960 0.013 0.000 0.244 228 G HA3 0.375 4.342 3.960 0.013 0.000 0.244 228 G C 0.218 175.147 174.900 0.048 0.000 1.302 228 G CA 0.587 45.733 45.100 0.077 0.000 0.903 228 G HN 2.725 nan 8.290 nan 0.000 0.575 229 T N -2.387 112.151 114.554 -0.027 0.000 2.916 229 T HA 0.749 5.106 4.350 0.013 0.000 0.292 229 T C -0.542 173.929 174.700 -0.383 0.000 1.064 229 T CA -0.860 61.111 62.100 -0.215 0.000 1.011 229 T CB 2.211 70.978 68.868 -0.168 0.000 1.152 229 T HN 1.148 nan 8.240 nan 0.000 0.510 230 I N 1.565 121.730 120.570 -0.675 0.000 2.498 230 I HA 0.426 4.604 4.170 0.013 0.000 0.290 230 I C -0.244 175.598 176.117 -0.460 0.000 1.032 230 I CA -0.516 60.376 61.300 -0.680 0.000 1.073 230 I CB 1.975 39.390 38.000 -0.976 0.000 1.251 230 I HN 0.832 nan 8.210 nan 0.000 0.426 231 T N 6.853 121.242 114.554 -0.276 0.000 2.779 231 T HA 0.619 4.976 4.350 0.013 0.000 0.280 231 T C -0.045 174.565 174.700 -0.149 0.000 0.987 231 T CA -0.293 61.694 62.100 -0.188 0.000 0.966 231 T CB 1.234 70.014 68.868 -0.147 0.000 0.933 231 T HN 0.188 nan 8.240 nan 0.000 0.442 232 I N 3.537 124.010 120.570 -0.161 0.000 2.304 232 I HA 0.329 4.506 4.170 0.013 0.000 0.291 232 I C 1.306 177.325 176.117 -0.163 0.000 1.018 232 I CA -0.204 61.008 61.300 -0.146 0.000 1.260 232 I CB 1.218 39.103 38.000 -0.191 0.000 1.390 232 I HN 0.532 nan 8.210 nan 0.000 0.475 233 K N 3.147 123.491 120.400 -0.094 0.000 2.166 233 K HA 0.162 4.489 4.320 0.013 0.000 0.201 233 K C 0.314 176.883 176.600 -0.052 0.000 1.052 233 K CA 0.635 56.878 56.287 -0.074 0.000 0.969 233 K CB 0.221 32.690 32.500 -0.051 0.000 0.761 233 K HN 0.775 nan 8.250 nan 0.000 0.459 234 S N -0.615 115.071 115.700 -0.024 0.000 2.552 234 S HA 0.470 4.947 4.470 0.013 0.000 0.272 234 S C -1.063 173.561 174.600 0.041 0.000 1.150 234 S CA -1.059 57.144 58.200 0.004 0.000 0.849 234 S CB 2.111 65.309 63.200 -0.004 0.000 1.113 234 S HN -0.161 nan 8.310 nan 0.000 0.458 235 V N 1.826 121.766 119.914 0.043 0.000 2.569 235 V HA 0.797 4.925 4.120 0.013 0.000 0.301 235 V C -0.194 175.902 176.094 0.003 0.000 1.044 235 V CA -0.067 62.265 62.300 0.053 0.000 0.874 235 V CB 1.581 33.456 31.823 0.087 0.000 1.002 235 V HN 1.200 nan 8.190 nan 0.000 0.424 236 T N 4.381 118.944 114.554 0.015 0.000 2.848 236 T HA 0.780 5.137 4.350 0.013 0.000 0.285 236 T C -0.902 173.802 174.700 0.007 0.000 0.995 236 T CA -0.440 61.660 62.100 0.001 0.000 0.970 236 T CB 1.122 69.988 68.868 -0.003 0.000 0.976 236 T HN 0.404 nan 8.240 nan 0.000 0.441 237 I N 3.797 124.369 120.570 0.002 0.000 2.362 237 I HA 0.324 4.502 4.170 0.013 0.000 0.289 237 I C 0.051 176.162 176.117 -0.011 0.000 0.994 237 I CA -0.769 60.529 61.300 -0.003 0.000 1.158 237 I CB 2.110 40.114 38.000 0.007 0.000 1.315 237 I HN 0.650 nan 8.210 nan 0.000 0.451 238 T N 7.273 121.817 114.554 -0.017 0.000 2.770 238 T HA 0.498 4.856 4.350 0.013 0.000 0.297 238 T C 0.135 174.822 174.700 -0.022 0.000 0.997 238 T CA -0.472 61.619 62.100 -0.016 0.000 0.949 238 T CB 0.512 69.372 68.868 -0.013 0.000 0.941 238 T HN 0.267 nan 8.240 nan 0.000 0.457 239 L N 1.881 123.093 121.223 -0.018 0.000 2.453 239 L HA 0.520 4.868 4.340 0.013 0.000 0.261 239 L C 1.135 177.996 176.870 -0.015 0.000 1.179 239 L CA -0.951 53.877 54.840 -0.019 0.000 0.813 239 L CB 0.366 42.417 42.059 -0.013 0.000 1.110 239 L HN 0.627 nan 8.230 nan 0.000 0.466 240 A N 2.492 125.303 122.820 -0.014 0.000 3.135 240 A HA 0.253 4.581 4.320 0.013 0.000 0.253 240 A C 0.033 177.614 177.584 -0.005 0.000 1.638 240 A CA 0.079 52.110 52.037 -0.009 0.000 1.295 240 A CB -0.443 18.552 19.000 -0.008 0.000 1.106 240 A HN 0.733 nan 8.150 nan 0.000 0.648 241 Q N 0.350 120.146 119.800 -0.005 0.000 2.320 241 Q HA 0.266 4.614 4.340 0.013 0.000 0.272 241 Q C -0.930 175.068 176.000 -0.004 0.000 1.023 241 Q CA -0.544 55.257 55.803 -0.004 0.000 0.855 241 Q CB 1.442 30.178 28.738 -0.003 0.000 1.367 241 Q HN 0.638 nan 8.270 nan 0.000 0.406 242 E N 2.074 122.272 120.200 -0.003 0.000 2.360 242 E HA 0.484 4.842 4.350 0.013 0.000 0.269 242 E C -1.099 175.499 176.600 -0.003 0.000 1.022 242 E CA 0.117 56.515 56.400 -0.003 0.000 0.887 242 E CB 0.964 30.662 29.700 -0.002 0.000 0.990 242 E HN 0.599 nan 8.360 nan 0.000 0.426 243 A N 0.000 122.818 122.820 -0.004 0.000 2.254 243 A HA 0.000 4.327 4.320 0.013 0.000 0.244 243 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 243 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486