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 2fgc_1_A DATA FIRST_RESID 27 DATA SEQUENCE IREHLVSXLV HNKPGVXRKV ANLFARRGFN ISSITVGESE TPGLSRLVIX DATA SEQUENCE VKGDDKTIEQ IEKQAYKLVE VVKVTPIDPL PENRVEREXA LIKVRFDEDK DATA SEQUENCE QEIFQLVEIF RGKIIDVSRE GAIIEITGAR SKVEAFINLL PQKQVEEIAR DATA SEQUENCE TGIVAXNRWN V 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 27 I HA 0.000 nan 4.170 nan 0.000 0.288 27 I C 0.000 176.099 176.117 -0.031 0.000 1.063 27 I CA 0.000 61.305 61.300 0.009 0.000 1.566 27 I CB 0.000 38.015 38.000 0.025 0.000 1.214 28 R N 1.896 122.348 120.500 -0.081 0.000 2.750 28 R HA 0.816 5.154 4.340 -0.003 0.000 0.281 28 R C -0.321 175.742 176.300 -0.395 0.000 0.972 28 R CA 0.050 56.005 56.100 -0.243 0.000 0.912 28 R CB 1.247 31.341 30.300 -0.343 0.000 1.187 28 R HN 0.521 nan 8.270 nan 0.000 0.464 29 E N 1.920 121.934 120.200 -0.311 0.000 2.316 29 E HA 0.265 4.613 4.350 -0.003 0.000 0.275 29 E C -0.350 176.000 176.600 -0.416 0.000 1.029 29 E CA -0.115 56.129 56.400 -0.259 0.000 0.871 29 E CB 0.216 29.844 29.700 -0.120 0.000 1.022 29 E HN 0.622 nan 8.360 nan 0.000 0.418 30 H N 0.899 119.949 119.070 -0.034 0.000 2.569 30 H HA 0.573 5.127 4.556 -0.003 0.000 0.357 30 H C -0.586 174.713 175.328 -0.050 0.000 1.153 30 H CA -0.754 55.267 56.048 -0.045 0.000 1.193 30 H CB 1.737 31.460 29.762 -0.065 0.000 1.602 30 H HN 0.448 nan 8.280 nan 0.000 0.523 31 L N 2.117 123.386 121.223 0.078 0.000 2.341 31 L HA 0.449 4.787 4.340 -0.003 0.000 0.278 31 L C -0.402 176.470 176.870 0.004 0.000 1.005 31 L CA -0.909 53.945 54.840 0.024 0.000 0.818 31 L CB 2.238 44.301 42.059 0.008 0.000 1.259 31 L HN 0.248 nan 8.230 nan 0.000 0.418 32 V N 2.441 122.346 119.914 -0.014 0.000 2.760 32 V HA 0.641 4.759 4.120 -0.003 0.000 0.309 32 V C -0.677 175.402 176.094 -0.025 0.000 1.077 32 V CA -0.044 62.236 62.300 -0.033 0.000 0.910 32 V CB 2.377 34.159 31.823 -0.070 0.000 1.008 32 V HN 0.802 nan 8.190 nan 0.000 0.424 36 V N 0.632 120.556 119.914 0.015 0.000 2.656 36 V HA 0.644 4.762 4.120 -0.003 0.000 0.307 36 V C -0.273 175.862 176.094 0.069 0.000 1.051 36 V CA -0.744 61.575 62.300 0.031 0.000 0.893 36 V CB 1.667 33.481 31.823 -0.015 0.000 0.999 36 V HN 0.888 nan 8.190 nan 0.000 0.426 37 H N 4.497 123.565 119.070 -0.003 0.000 3.070 37 H HA 0.280 4.834 4.556 -0.003 0.000 0.313 37 H C 0.245 175.567 175.328 -0.010 0.000 0.997 37 H CA 1.130 57.176 56.048 -0.002 0.000 1.438 37 H CB 0.486 30.250 29.762 0.004 0.000 1.455 37 H HN 1.050 nan 8.280 nan 0.000 0.575 38 N N 3.597 122.101 118.700 -0.327 0.000 2.457 38 N HA 0.257 4.995 4.740 -0.003 0.000 0.250 38 N C -1.310 173.963 175.510 -0.395 0.000 0.982 38 N CA -0.786 52.094 53.050 -0.283 0.000 0.941 38 N CB 0.839 39.247 38.487 -0.132 0.000 1.120 38 N HN 0.746 nan 8.380 nan 0.000 0.505 39 K N 1.213 121.426 120.400 -0.311 0.000 2.533 39 K HA 0.629 4.947 4.320 -0.003 0.000 0.272 39 K C -2.990 173.542 176.600 -0.113 0.000 0.985 39 K CA -2.000 54.160 56.287 -0.212 0.000 0.876 39 K CB 0.724 33.091 32.500 -0.222 0.000 1.452 39 K HN 0.130 nan 8.250 nan 0.000 0.439 40 P HA -0.020 nan 4.420 nan 0.000 0.257 40 P C 0.429 177.705 177.300 -0.040 0.000 1.162 40 P CA 1.879 64.950 63.100 -0.048 0.000 0.762 40 P CB 0.169 31.850 31.700 -0.033 0.000 0.753 41 G N 1.006 109.783 108.800 -0.038 0.000 2.179 41 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.220 41 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.220 41 G C 0.216 175.094 174.900 -0.037 0.000 0.990 41 G CA -0.069 45.013 45.100 -0.031 0.000 0.646 41 G HN 0.507 nan 8.290 nan 0.000 0.517 45 K N 0.867 121.234 120.400 -0.054 0.000 2.025 45 K HA -0.049 4.269 4.320 -0.003 0.000 0.207 45 K C 1.828 178.374 176.600 -0.090 0.000 1.049 45 K CA 1.771 58.029 56.287 -0.049 0.000 0.933 45 K CB -0.115 32.364 32.500 -0.034 0.000 0.714 45 K HN 0.116 nan 8.250 nan 0.000 0.438 46 V N 0.884 120.696 119.914 -0.171 0.000 2.515 46 V HA -0.148 3.970 4.120 -0.003 0.000 0.250 46 V C 2.048 177.876 176.094 -0.442 0.000 1.058 46 V CA 1.957 64.033 62.300 -0.373 0.000 1.064 46 V CB -0.263 31.284 31.823 -0.460 0.000 0.675 46 V HN 0.310 nan 8.190 nan 0.000 0.461 47 A N 0.272 122.956 122.820 -0.226 0.000 1.902 47 A HA -0.262 4.056 4.320 -0.003 0.000 0.217 47 A C 1.955 179.542 177.584 0.004 0.000 1.181 47 A CA 2.356 54.336 52.037 -0.096 0.000 0.623 47 A CB -1.044 17.925 19.000 -0.051 0.000 0.818 47 A HN 0.707 nan 8.150 nan 0.000 0.443 48 N N -0.574 118.123 118.700 -0.004 0.000 2.058 48 N HA -0.153 4.585 4.740 -0.003 0.000 0.191 48 N C 1.628 177.196 175.510 0.097 0.000 1.037 48 N CA 1.471 54.544 53.050 0.037 0.000 0.848 48 N CB -0.268 38.230 38.487 0.018 0.000 1.021 48 N HN 0.405 nan 8.380 nan 0.000 0.422 49 L N -0.220 121.077 121.223 0.123 0.000 2.127 49 L HA -0.096 4.242 4.340 -0.003 0.000 0.211 49 L C 1.290 178.464 176.870 0.506 0.000 1.089 49 L CA 1.641 56.638 54.840 0.262 0.000 0.757 49 L CB -0.427 41.807 42.059 0.291 0.000 0.899 49 L HN 0.120 nan 8.230 nan 0.000 0.434 50 F N -0.427 119.606 119.950 0.139 0.000 2.270 50 F HA 0.171 4.696 4.527 -0.004 0.000 0.295 50 F C 2.495 178.375 175.800 0.132 0.000 1.087 50 F CA 0.428 58.587 58.000 0.265 0.000 1.365 50 F CB -1.554 37.586 39.000 0.233 0.000 1.056 50 F HN 0.181 nan 8.300 nan 0.000 0.506 51 A N 0.558 123.535 122.820 0.261 0.000 1.855 51 A HA -0.089 4.229 4.320 -0.003 0.000 0.215 51 A C 2.192 179.797 177.584 0.036 0.000 1.191 51 A CA 1.859 53.967 52.037 0.119 0.000 0.613 51 A CB -1.218 17.834 19.000 0.087 0.000 0.829 51 A HN 0.254 nan 8.150 nan 0.000 0.442 52 R N -0.389 120.132 120.500 0.035 0.000 3.298 52 R HA 0.424 4.762 4.340 -0.003 0.000 0.249 52 R C 1.166 177.419 176.300 -0.079 0.000 1.563 52 R CA 0.848 56.939 56.100 -0.016 0.000 1.378 52 R CB -1.131 29.173 30.300 0.005 0.000 1.250 52 R HN 0.459 nan 8.270 nan 0.000 0.580 53 R N -1.289 119.096 120.500 -0.191 0.000 2.526 53 R HA 0.205 4.542 4.340 -0.003 0.000 0.346 53 R C 0.885 176.791 176.300 -0.656 0.000 0.926 53 R CA 0.743 56.566 56.100 -0.462 0.000 1.147 53 R CB 0.430 30.335 30.300 -0.658 0.000 1.629 53 R HN 0.710 nan 8.270 nan 0.000 0.516 54 G N 1.253 109.822 108.800 -0.385 0.000 2.289 54 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.280 54 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.280 54 G C -0.681 174.074 174.900 -0.242 0.000 1.089 54 G CA 0.136 45.083 45.100 -0.255 0.000 0.939 54 G HN 0.110 nan 8.290 nan 0.000 0.499 55 F N 0.461 120.383 119.950 -0.047 0.000 2.405 55 F HA 0.403 4.928 4.527 -0.003 0.000 0.355 55 F C 0.787 176.573 175.800 -0.023 0.000 1.121 55 F CA -2.180 55.770 58.000 -0.083 0.000 1.112 55 F CB 1.346 40.215 39.000 -0.219 0.000 1.126 55 F HN 0.113 nan 8.300 nan 0.000 0.481 56 N N 5.428 124.245 118.700 0.196 0.000 2.968 56 N HA 0.155 4.893 4.740 -0.003 0.000 0.271 56 N C -0.405 175.162 175.510 0.096 0.000 1.174 56 N CA 0.006 53.127 53.050 0.117 0.000 1.096 56 N CB 0.021 38.558 38.487 0.084 0.000 1.403 56 N HN 0.512 nan 8.380 nan 0.000 0.522 57 I N 2.055 122.693 120.570 0.113 0.000 2.494 57 I HA -0.056 4.112 4.170 -0.003 0.000 0.289 57 I C 1.362 177.519 176.117 0.067 0.000 1.106 57 I CA 0.009 61.366 61.300 0.096 0.000 1.369 57 I CB 0.674 38.763 38.000 0.147 0.000 1.410 57 I HN 0.294 nan 8.210 nan 0.000 0.523 58 S N 3.396 119.124 115.700 0.046 0.000 2.425 58 S HA -0.024 4.444 4.470 -0.003 0.000 0.225 58 S C 0.700 175.318 174.600 0.030 0.000 1.024 58 S CA 0.262 58.481 58.200 0.032 0.000 0.951 58 S CB 0.139 63.350 63.200 0.019 0.000 0.796 58 S HN 0.755 nan 8.310 nan 0.000 0.498 59 S N -0.136 115.583 115.700 0.032 0.000 2.537 59 S HA 0.632 5.100 4.470 -0.003 0.000 0.271 59 S C -1.673 172.944 174.600 0.030 0.000 1.148 59 S CA -0.624 57.591 58.200 0.025 0.000 0.868 59 S CB 1.694 64.904 63.200 0.017 0.000 1.115 59 S HN 0.189 nan 8.310 nan 0.000 0.461 60 I N 2.802 123.385 120.570 0.022 0.000 2.656 60 I HA 0.806 4.974 4.170 -0.003 0.000 0.292 60 I C -0.887 175.232 176.117 0.004 0.000 1.144 60 I CA 0.156 61.465 61.300 0.016 0.000 1.038 60 I CB 1.380 39.390 38.000 0.016 0.000 1.244 60 I HN 0.930 nan 8.210 nan 0.000 0.420 61 T N 5.308 119.861 114.554 -0.002 0.000 2.887 61 T HA 0.792 5.140 4.350 -0.003 0.000 0.288 61 T C -1.238 173.453 174.700 -0.015 0.000 1.021 61 T CA -0.362 61.734 62.100 -0.007 0.000 1.000 61 T CB 1.561 70.426 68.868 -0.005 0.000 1.034 61 T HN 1.141 nan 8.240 nan 0.000 0.467 62 V N 1.804 121.707 119.914 -0.018 0.000 2.851 62 V HA 0.968 5.086 4.120 -0.003 0.000 0.307 62 V C -0.615 175.466 176.094 -0.021 0.000 1.129 62 V CA 0.233 62.518 62.300 -0.024 0.000 0.932 62 V CB 1.567 33.370 31.823 -0.034 0.000 1.024 62 V HN 1.149 nan 8.190 nan 0.000 0.426 63 G N 3.951 112.738 108.800 -0.021 0.000 2.495 63 G HA2 0.488 4.446 3.960 -0.003 0.000 0.294 63 G HA3 0.488 4.446 3.960 -0.003 0.000 0.294 63 G C -1.310 173.580 174.900 -0.017 0.000 1.397 63 G CA -0.747 44.342 45.100 -0.018 0.000 0.790 63 G HN 0.834 nan 8.290 nan 0.000 0.486 64 E N -0.099 120.093 120.200 -0.013 0.000 2.436 64 E HA 0.389 4.737 4.350 -0.003 0.000 0.262 64 E C 0.903 177.499 176.600 -0.006 0.000 1.063 64 E CA 0.574 56.968 56.400 -0.010 0.000 0.944 64 E CB 0.854 30.550 29.700 -0.006 0.000 0.950 64 E HN 0.622 nan 8.360 nan 0.000 0.444 65 S N 0.755 116.453 115.700 -0.003 0.000 2.713 65 S HA 0.115 4.583 4.470 -0.003 0.000 0.296 65 S C 1.012 175.614 174.600 0.003 0.000 1.114 65 S CA -0.635 57.564 58.200 -0.002 0.000 0.997 65 S CB 0.926 64.126 63.200 0.000 0.000 1.249 65 S HN 0.664 nan 8.310 nan 0.000 0.534 66 E N 0.126 120.328 120.200 0.003 0.000 2.338 66 E HA -0.030 4.318 4.350 -0.003 0.000 0.197 66 E C -0.286 176.321 176.600 0.011 0.000 1.007 66 E CA 0.756 57.160 56.400 0.007 0.000 0.849 66 E CB -0.720 28.983 29.700 0.004 0.000 0.774 66 E HN 0.531 nan 8.360 nan 0.000 0.506 67 T N 4.765 119.326 114.554 0.013 0.000 2.756 67 T HA 0.332 4.680 4.350 -0.003 0.000 0.290 67 T C -2.569 172.145 174.700 0.022 0.000 0.985 67 T CA -1.582 60.529 62.100 0.019 0.000 0.955 67 T CB 1.717 70.598 68.868 0.023 0.000 0.930 67 T HN 0.062 nan 8.240 nan 0.000 0.451 68 P HA 0.257 nan 4.420 nan 0.000 0.268 68 P C 1.024 178.346 177.300 0.036 0.000 1.204 68 P CA 0.480 63.594 63.100 0.022 0.000 0.768 68 P CB 0.622 32.334 31.700 0.020 0.000 0.842 69 G N 1.954 110.774 108.800 0.033 0.000 2.213 69 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.236 69 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.236 69 G C -0.274 174.669 174.900 0.071 0.000 0.991 69 G CA -0.240 44.894 45.100 0.057 0.000 0.629 69 G HN 0.492 nan 8.290 nan 0.000 0.517 70 L N 1.566 122.820 121.223 0.052 0.000 2.362 70 L HA 0.682 5.019 4.340 -0.003 0.000 0.275 70 L C 0.131 177.009 176.870 0.013 0.000 0.998 70 L CA -0.840 54.029 54.840 0.048 0.000 0.820 70 L CB 2.133 44.226 42.059 0.057 0.000 1.270 70 L HN 0.086 nan 8.230 nan 0.000 0.415 71 S N 1.899 117.597 115.700 -0.003 0.000 2.646 71 S HA 0.555 5.023 4.470 -0.003 0.000 0.276 71 S C -0.346 174.247 174.600 -0.013 0.000 1.222 71 S CA -0.624 57.567 58.200 -0.015 0.000 1.014 71 S CB 1.725 64.905 63.200 -0.032 0.000 0.991 71 S HN 0.529 nan 8.310 nan 0.000 0.533 72 R N 1.423 121.913 120.500 -0.017 0.000 2.534 72 R HA 0.609 4.947 4.340 -0.003 0.000 0.301 72 R C -1.949 174.337 176.300 -0.024 0.000 0.961 72 R CA -0.588 55.501 56.100 -0.019 0.000 0.871 72 R CB 0.523 30.814 30.300 -0.016 0.000 1.170 72 R HN 0.461 nan 8.270 nan 0.000 0.446 73 L N 4.189 125.396 121.223 -0.028 0.000 2.346 73 L HA 0.505 4.842 4.340 -0.003 0.000 0.276 73 L C -0.963 175.896 176.870 -0.019 0.000 1.006 73 L CA -0.680 54.143 54.840 -0.028 0.000 0.817 73 L CB 2.303 44.337 42.059 -0.043 0.000 1.272 73 L HN 0.371 nan 8.230 nan 0.000 0.421 74 V N 4.699 124.606 119.914 -0.011 0.000 2.495 74 V HA 0.581 4.698 4.120 -0.003 0.000 0.298 74 V C 0.026 176.124 176.094 0.007 0.000 1.031 74 V CA -0.405 61.892 62.300 -0.005 0.000 0.871 74 V CB 1.695 33.514 31.823 -0.008 0.000 0.988 74 V HN 0.566 nan 8.190 nan 0.000 0.432 78 K N 1.946 122.378 120.400 0.053 0.000 2.285 78 K HA 0.784 5.102 4.320 -0.003 0.000 0.286 78 K C 0.312 176.971 176.600 0.098 0.000 1.072 78 K CA 0.586 56.901 56.287 0.046 0.000 0.913 78 K CB 1.235 33.750 32.500 0.026 0.000 1.067 78 K HN 1.377 nan 8.250 nan 0.000 0.479 79 G N 2.258 111.147 108.800 0.149 0.000 2.490 79 G HA2 0.078 4.036 3.960 -0.003 0.000 0.308 79 G HA3 0.078 4.036 3.960 -0.003 0.000 0.308 79 G C -1.504 173.538 174.900 0.237 0.000 1.286 79 G CA -0.664 44.541 45.100 0.175 0.000 0.825 79 G HN 0.626 nan 8.290 nan 0.000 0.479 80 D N -1.600 118.892 120.400 0.154 0.000 2.506 80 D HA 0.457 5.095 4.640 -0.003 0.000 0.272 80 D C 1.121 177.470 176.300 0.082 0.000 1.214 80 D CA 0.510 54.588 54.000 0.130 0.000 1.067 80 D CB 0.209 41.047 40.800 0.063 0.000 1.117 80 D HN 0.527 nan 8.370 nan 0.000 0.578 81 D N -1.689 118.736 120.400 0.043 0.000 2.264 81 D HA -0.026 4.612 4.640 -0.003 0.000 0.208 81 D C 1.879 178.120 176.300 -0.097 0.000 0.966 81 D CA 2.062 56.046 54.000 -0.026 0.000 0.864 81 D CB -0.706 40.105 40.800 0.018 0.000 0.933 81 D HN 0.577 nan 8.370 nan 0.000 0.499 82 K N 0.038 120.400 120.400 -0.063 0.000 2.432 82 K HA 0.078 4.396 4.320 -0.003 0.000 0.196 82 K C 2.312 178.856 176.600 -0.093 0.000 1.038 82 K CA 1.276 57.528 56.287 -0.059 0.000 0.986 82 K CB -1.144 31.346 32.500 -0.017 0.000 0.782 82 K HN 0.450 nan 8.250 nan 0.000 0.485 83 T N 0.798 115.257 114.554 -0.158 0.000 2.635 83 T HA -0.174 4.174 4.350 -0.003 0.000 0.267 83 T C 2.369 176.898 174.700 -0.285 0.000 1.040 83 T CA 2.525 64.506 62.100 -0.199 0.000 1.156 83 T CB -0.822 67.884 68.868 -0.270 0.000 0.863 83 T HN 0.623 nan 8.240 nan 0.000 0.430 84 I N 1.669 122.021 120.570 -0.363 0.000 2.179 84 I HA -0.124 4.044 4.170 -0.003 0.000 0.242 84 I C 2.540 178.554 176.117 -0.172 0.000 1.088 84 I CA 2.246 63.382 61.300 -0.272 0.000 1.357 84 I CB -1.511 36.349 38.000 -0.232 0.000 1.051 84 I HN 0.199 nan 8.210 nan 0.000 0.409 85 E N 0.279 120.409 120.200 -0.118 0.000 2.049 85 E HA -0.259 4.089 4.350 -0.003 0.000 0.198 85 E C 2.241 178.820 176.600 -0.035 0.000 1.007 85 E CA 1.723 58.091 56.400 -0.053 0.000 0.809 85 E CB -0.419 29.263 29.700 -0.030 0.000 0.749 85 E HN 0.763 nan 8.360 nan 0.000 0.450 86 Q N -0.078 119.704 119.800 -0.030 0.000 2.045 86 Q HA -0.159 4.179 4.340 -0.003 0.000 0.206 86 Q C 2.463 178.481 176.000 0.029 0.000 0.991 86 Q CA 1.269 57.107 55.803 0.058 0.000 0.851 86 Q CB -0.403 28.435 28.738 0.167 0.000 0.911 86 Q HN 0.382 nan 8.270 nan 0.000 0.418 87 I N 0.461 120.883 120.570 -0.247 0.000 2.163 87 I HA -0.302 3.866 4.170 -0.003 0.000 0.243 87 I C 2.462 178.446 176.117 -0.221 0.000 1.085 87 I CA 1.234 62.229 61.300 -0.509 0.000 1.347 87 I CB -0.261 37.293 38.000 -0.745 0.000 1.044 87 I HN 0.319 nan 8.210 nan 0.000 0.408 88 E N 1.367 121.474 120.200 -0.155 0.000 2.013 88 E HA -0.334 4.014 4.350 -0.003 0.000 0.202 88 E C 2.230 178.854 176.600 0.041 0.000 1.018 88 E CA 2.084 58.431 56.400 -0.088 0.000 0.834 88 E CB -0.131 29.569 29.700 -0.000 0.000 0.770 88 E HN 0.211 nan 8.360 nan 0.000 0.459 89 K N -0.424 120.033 120.400 0.094 0.000 2.052 89 K HA -0.287 4.031 4.320 -0.003 0.000 0.215 89 K C 2.236 178.927 176.600 0.151 0.000 1.053 89 K CA 2.086 58.458 56.287 0.141 0.000 0.934 89 K CB -0.042 32.516 32.500 0.096 0.000 0.717 89 K HN 0.172 nan 8.250 nan 0.000 0.450 90 Q N -0.400 119.481 119.800 0.135 0.000 2.123 90 Q HA -0.047 4.291 4.340 -0.003 0.000 0.199 90 Q C 2.133 178.255 176.000 0.203 0.000 0.966 90 Q CA 1.294 57.204 55.803 0.178 0.000 0.845 90 Q CB -0.272 28.621 28.738 0.258 0.000 0.907 90 Q HN 0.442 nan 8.270 nan 0.000 0.439 91 A N 0.410 123.323 122.820 0.155 0.000 1.877 91 A HA -0.191 4.127 4.320 -0.003 0.000 0.216 91 A C 1.731 179.355 177.584 0.067 0.000 1.186 91 A CA 1.161 53.277 52.037 0.133 0.000 0.620 91 A CB -0.922 18.078 19.000 0.001 0.000 0.822 91 A HN 0.285 nan 8.150 nan 0.000 0.443 92 Y N 0.805 121.160 120.300 0.092 0.000 2.556 92 Y HA -0.133 4.415 4.550 -0.003 0.000 0.290 92 Y C 2.025 177.958 175.900 0.055 0.000 1.149 92 Y CA 1.273 59.408 58.100 0.059 0.000 1.329 92 Y CB -0.202 38.282 38.460 0.040 0.000 0.975 92 Y HN 0.386 nan 8.280 nan 0.000 0.561 93 K N -0.253 120.268 120.400 0.202 0.000 2.418 93 K HA 0.090 4.408 4.320 -0.003 0.000 0.195 93 K C 0.183 176.849 176.600 0.110 0.000 1.035 93 K CA 0.230 56.600 56.287 0.139 0.000 1.003 93 K CB 0.214 32.785 32.500 0.117 0.000 0.793 93 K HN 0.201 nan 8.250 nan 0.000 0.494 94 L N 2.433 123.722 121.223 0.110 0.000 2.290 94 L HA 0.035 4.373 4.340 -0.003 0.000 0.284 94 L C 1.789 178.714 176.870 0.091 0.000 1.078 94 L CA -0.427 54.460 54.840 0.079 0.000 0.815 94 L CB 1.384 43.472 42.059 0.049 0.000 1.162 94 L HN -0.058 nan 8.230 nan 0.000 0.435 95 V N 0.306 120.265 119.914 0.074 0.000 2.594 95 V HA -0.198 3.920 4.120 -0.003 0.000 0.253 95 V C 2.188 178.329 176.094 0.078 0.000 1.069 95 V CA 1.878 64.221 62.300 0.071 0.000 1.082 95 V CB -1.160 30.691 31.823 0.047 0.000 0.680 95 V HN 0.947 nan 8.190 nan 0.000 0.469 96 E N 0.218 120.467 120.200 0.082 0.000 2.347 96 E HA 0.114 4.462 4.350 -0.003 0.000 0.196 96 E C 1.285 177.940 176.600 0.091 0.000 1.008 96 E CA 1.014 57.477 56.400 0.105 0.000 0.852 96 E CB -0.655 29.103 29.700 0.097 0.000 0.783 96 E HN 0.635 nan 8.360 nan 0.000 0.505 97 V N 1.754 121.715 119.914 0.079 0.000 2.415 97 V HA 0.213 4.331 4.120 -0.003 0.000 0.267 97 V C 1.441 177.630 176.094 0.158 0.000 1.042 97 V CA 0.596 62.936 62.300 0.067 0.000 1.000 97 V CB 0.999 32.828 31.823 0.009 0.000 1.015 97 V HN 0.556 nan 8.190 nan 0.000 0.478 98 V N 2.238 122.236 119.914 0.140 0.000 3.612 98 V HA 0.510 4.628 4.120 -0.003 0.000 0.268 98 V C 0.450 176.678 176.094 0.223 0.000 1.365 98 V CA 0.461 62.862 62.300 0.169 0.000 1.044 98 V CB 0.197 32.077 31.823 0.095 0.000 0.820 98 V HN 0.703 nan 8.190 nan 0.000 0.444 99 K N 0.280 120.790 120.400 0.183 0.000 2.570 99 K HA 0.593 4.911 4.320 -0.003 0.000 0.256 99 K C -2.073 174.543 176.600 0.027 0.000 0.939 99 K CA -0.435 55.972 56.287 0.201 0.000 0.833 99 K CB 2.932 35.502 32.500 0.117 0.000 1.318 99 K HN 0.068 nan 8.250 nan 0.000 0.433 100 V N 2.645 122.541 119.914 -0.030 0.000 2.417 100 V HA 0.430 4.548 4.120 -0.003 0.000 0.291 100 V C -0.508 175.571 176.094 -0.024 0.000 1.024 100 V CA -0.529 61.678 62.300 -0.155 0.000 0.861 100 V CB 1.723 33.290 31.823 -0.427 0.000 0.985 100 V HN 0.777 nan 8.190 nan 0.000 0.436 101 T N 7.204 121.738 114.554 -0.033 0.000 2.864 101 T HA 0.404 4.752 4.350 -0.003 0.000 0.310 101 T C -2.728 171.953 174.700 -0.032 0.000 1.040 101 T CA -1.272 60.817 62.100 -0.018 0.000 0.977 101 T CB 1.593 70.448 68.868 -0.023 0.000 0.976 101 T HN 0.386 nan 8.240 nan 0.000 0.459 102 P HA 0.304 nan 4.420 nan 0.000 0.271 102 P C -0.434 176.853 177.300 -0.021 0.000 1.216 102 P CA -0.490 62.592 63.100 -0.030 0.000 0.776 102 P CB 0.460 32.142 31.700 -0.030 0.000 0.881 103 I N 2.182 122.743 120.570 -0.015 0.000 2.440 103 I HA 0.111 4.279 4.170 -0.003 0.000 0.294 103 I C 1.032 177.149 176.117 -0.001 0.000 0.995 103 I CA -0.240 61.052 61.300 -0.014 0.000 1.306 103 I CB 0.304 38.296 38.000 -0.013 0.000 1.407 103 I HN 0.307 nan 8.210 nan 0.000 0.501 104 D N 8.238 128.635 120.400 -0.005 0.000 2.533 104 D HA -0.038 4.600 4.640 -0.003 0.000 0.236 104 D C -1.482 174.826 176.300 0.013 0.000 1.137 104 D CA -0.763 53.239 54.000 0.003 0.000 0.867 104 D CB 1.286 42.086 40.800 -0.001 0.000 1.170 104 D HN 0.292 nan 8.370 nan 0.000 0.474 105 P HA -0.042 nan 4.420 nan 0.000 0.223 105 P C 0.672 177.979 177.300 0.012 0.000 1.151 105 P CA 0.087 63.205 63.100 0.029 0.000 0.787 105 P CB 0.414 32.147 31.700 0.055 0.000 0.788 106 L N 1.935 123.164 121.223 0.011 0.000 2.369 106 L HA 0.137 4.475 4.340 -0.003 0.000 0.279 106 L C -1.277 175.596 176.870 0.005 0.000 1.108 106 L CA -1.398 53.446 54.840 0.008 0.000 0.852 106 L CB 0.638 42.703 42.059 0.010 0.000 1.169 106 L HN -0.126 nan 8.230 nan 0.000 0.452 107 P HA -0.137 nan 4.420 nan 0.000 0.220 107 P C 1.380 178.684 177.300 0.007 0.000 1.148 107 P CA 0.623 63.725 63.100 0.003 0.000 0.803 107 P CB 0.355 32.056 31.700 0.001 0.000 0.782 108 E N -0.422 119.783 120.200 0.009 0.000 2.268 108 E HA -0.137 4.211 4.350 -0.003 0.000 0.195 108 E C 1.441 178.052 176.600 0.017 0.000 0.995 108 E CA 0.991 57.400 56.400 0.014 0.000 0.836 108 E CB -1.113 28.595 29.700 0.014 0.000 0.763 108 E HN 0.266 nan 8.360 nan 0.000 0.491 109 N N 0.072 118.780 118.700 0.014 0.000 2.280 109 N HA 0.120 4.858 4.740 -0.003 0.000 0.192 109 N C 0.493 176.006 175.510 0.006 0.000 1.109 109 N CA 0.253 53.312 53.050 0.014 0.000 0.855 109 N CB 0.359 38.852 38.487 0.010 0.000 0.974 109 N HN 0.522 nan 8.380 nan 0.000 0.482 110 R N -1.016 119.486 120.500 0.004 0.000 2.888 110 R HA 0.704 5.042 4.340 -0.003 0.000 0.264 110 R C -0.734 175.568 176.300 0.003 0.000 1.045 110 R CA -0.951 55.146 56.100 -0.004 0.000 0.962 110 R CB 1.261 31.556 30.300 -0.008 0.000 1.210 110 R HN -0.192 nan 8.270 nan 0.000 0.479 111 V N -3.251 116.662 119.914 -0.001 0.000 2.667 111 V HA 0.907 5.025 4.120 -0.003 0.000 0.308 111 V C -0.379 175.716 176.094 0.001 0.000 1.048 111 V CA -0.602 61.702 62.300 0.005 0.000 0.928 111 V CB 1.091 32.921 31.823 0.011 0.000 1.004 111 V HN 1.104 nan 8.190 nan 0.000 0.444 112 E N 2.847 123.050 120.200 0.005 0.000 2.256 112 E HA 0.837 5.185 4.350 -0.003 0.000 0.268 112 E C -0.868 175.738 176.600 0.009 0.000 0.877 112 E CA -1.122 55.281 56.400 0.005 0.000 0.757 112 E CB 2.229 31.932 29.700 0.005 0.000 1.183 112 E HN 0.743 nan 8.360 nan 0.000 0.418 113 R N 0.908 121.413 120.500 0.008 0.000 2.698 113 R HA 0.659 4.997 4.340 -0.003 0.000 0.275 113 R C -0.798 175.509 176.300 0.010 0.000 1.001 113 R CA -0.656 55.451 56.100 0.011 0.000 0.896 113 R CB 2.230 32.535 30.300 0.009 0.000 1.218 113 R HN 0.860 nan 8.270 nan 0.000 0.462 117 L N 2.285 123.513 121.223 0.009 0.000 2.272 117 L HA 0.589 4.927 4.340 -0.003 0.000 0.289 117 L C -0.861 176.025 176.870 0.026 0.000 1.032 117 L CA -0.388 54.459 54.840 0.012 0.000 0.810 117 L CB 1.200 43.263 42.059 0.007 0.000 1.205 117 L HN 0.611 nan 8.230 nan 0.000 0.422 118 I N 3.960 124.557 120.570 0.044 0.000 2.410 118 I HA 0.275 4.443 4.170 -0.003 0.000 0.286 118 I C -0.056 176.082 176.117 0.035 0.000 1.009 118 I CA -0.433 60.902 61.300 0.058 0.000 1.111 118 I CB 1.779 39.859 38.000 0.133 0.000 1.262 118 I HN 0.464 nan 8.210 nan 0.000 0.443 119 K N 6.845 127.246 120.400 0.001 0.000 2.285 119 K HA 0.534 4.852 4.320 -0.003 0.000 0.286 119 K C -0.818 175.746 176.600 -0.060 0.000 1.072 119 K CA -0.455 55.812 56.287 -0.033 0.000 0.913 119 K CB 0.884 33.360 32.500 -0.040 0.000 1.067 119 K HN 0.541 nan 8.250 nan 0.000 0.479 120 V N 1.777 121.630 119.914 -0.101 0.000 2.540 120 V HA 0.536 4.653 4.120 -0.003 0.000 0.302 120 V C -0.413 175.518 176.094 -0.272 0.000 1.035 120 V CA -1.208 61.009 62.300 -0.137 0.000 0.873 120 V CB 1.497 33.265 31.823 -0.091 0.000 0.992 120 V HN 0.759 nan 8.190 nan 0.000 0.428 121 R N 3.010 123.377 120.500 -0.222 0.000 2.357 121 R HA 0.524 4.862 4.340 -0.003 0.000 0.296 121 R C -1.005 175.174 176.300 -0.202 0.000 1.052 121 R CA -0.570 55.371 56.100 -0.266 0.000 0.988 121 R CB 0.652 30.874 30.300 -0.132 0.000 1.025 121 R HN 0.701 nan 8.270 nan 0.000 0.469 122 F N 1.723 121.638 119.950 -0.057 0.000 2.418 122 F HA 0.154 4.679 4.527 -0.005 0.000 0.341 122 F C 0.619 176.382 175.800 -0.062 0.000 1.120 122 F CA -0.492 57.458 58.000 -0.083 0.000 1.232 122 F CB 0.768 39.717 39.000 -0.085 0.000 1.175 122 F HN 0.499 nan 8.300 nan 0.000 0.569 123 D N 1.825 122.308 120.400 0.138 0.000 2.517 123 D HA 0.150 4.788 4.640 -0.003 0.000 0.263 123 D C -0.452 175.863 176.300 0.024 0.000 1.233 123 D CA -0.158 53.879 54.000 0.061 0.000 0.849 123 D CB -0.063 40.753 40.800 0.026 0.000 1.261 123 D HN 0.530 nan 8.370 nan 0.000 0.516 124 E N 1.612 121.820 120.200 0.014 0.000 2.791 124 E HA -0.207 4.141 4.350 -0.003 0.000 0.271 124 E C -0.449 176.117 176.600 -0.058 0.000 1.044 124 E CA 1.262 57.646 56.400 -0.026 0.000 0.814 124 E CB -1.403 28.287 29.700 -0.016 0.000 1.400 124 E HN 0.729 nan 8.360 nan 0.000 0.423 125 D N -1.509 118.841 120.400 -0.083 0.000 2.651 125 D HA 0.134 4.772 4.640 -0.003 0.000 0.280 125 D C 0.953 177.108 176.300 -0.242 0.000 1.496 125 D CA -0.433 53.498 54.000 -0.115 0.000 0.792 125 D CB -0.121 40.642 40.800 -0.061 0.000 1.144 125 D HN -0.043 nan 8.370 nan 0.000 0.470 126 K N 0.524 120.651 120.400 -0.454 0.000 2.127 126 K HA -0.259 4.059 4.320 -0.003 0.000 0.212 126 K C 1.725 177.889 176.600 -0.727 0.000 1.050 126 K CA 1.941 57.647 56.287 -0.968 0.000 0.929 126 K CB 0.030 31.998 32.500 -0.886 0.000 0.715 126 K HN 0.320 nan 8.250 nan 0.000 0.457 127 Q N 0.023 119.644 119.800 -0.299 0.000 2.137 127 Q HA -0.120 4.218 4.340 -0.003 0.000 0.198 127 Q C 1.935 177.905 176.000 -0.051 0.000 0.960 127 Q CA 0.960 56.712 55.803 -0.084 0.000 0.847 127 Q CB 0.112 28.835 28.738 -0.025 0.000 0.915 127 Q HN 0.235 nan 8.270 nan 0.000 0.448 128 E N 1.038 121.189 120.200 -0.083 0.000 2.051 128 E HA -0.146 4.202 4.350 -0.003 0.000 0.192 128 E C 1.801 178.382 176.600 -0.032 0.000 0.991 128 E CA 0.988 57.366 56.400 -0.038 0.000 0.799 128 E CB -0.138 29.536 29.700 -0.044 0.000 0.748 128 E HN 0.303 nan 8.360 nan 0.000 0.449 129 I N -0.050 120.452 120.570 -0.113 0.000 2.163 129 I HA -0.260 3.907 4.170 -0.003 0.000 0.243 129 I C 1.708 177.862 176.117 0.062 0.000 1.085 129 I CA 0.942 62.196 61.300 -0.077 0.000 1.347 129 I CB -0.233 37.695 38.000 -0.120 0.000 1.044 129 I HN 0.062 nan 8.210 nan 0.000 0.408 130 F N 0.974 120.978 119.950 0.089 0.000 2.186 130 F HA -0.171 4.357 4.527 0.002 0.000 0.299 130 F C 2.679 178.539 175.800 0.101 0.000 1.090 130 F CA 1.021 59.076 58.000 0.092 0.000 1.307 130 F CB -1.135 37.888 39.000 0.037 0.000 1.019 130 F HN 0.114 nan 8.300 nan 0.000 0.489 131 Q N -0.300 119.654 119.800 0.256 0.000 2.096 131 Q HA -0.230 4.108 4.340 -0.003 0.000 0.204 131 Q C 2.316 178.450 176.000 0.223 0.000 0.982 131 Q CA 1.603 57.521 55.803 0.190 0.000 0.850 131 Q CB -0.592 28.223 28.738 0.128 0.000 0.901 131 Q HN 0.362 nan 8.270 nan 0.000 0.422 132 L N 0.028 121.392 121.223 0.235 0.000 2.017 132 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 132 L C 2.158 179.329 176.870 0.503 0.000 1.073 132 L CA 1.315 56.349 54.840 0.323 0.000 0.745 132 L CB -0.418 41.732 42.059 0.152 0.000 0.894 132 L HN -0.021 nan 8.230 nan 0.000 0.432 133 V N -0.098 120.083 119.914 0.444 0.000 2.287 133 V HA -0.319 3.799 4.120 -0.003 0.000 0.248 133 V C 2.502 178.747 176.094 0.251 0.000 1.053 133 V CA 2.171 64.680 62.300 0.348 0.000 1.027 133 V CB -0.675 31.338 31.823 0.317 0.000 0.646 133 V HN 0.521 nan 8.190 nan 0.000 0.447 134 E N -0.141 120.195 120.200 0.226 0.000 2.058 134 E HA -0.224 4.124 4.350 -0.003 0.000 0.194 134 E C 2.188 178.878 176.600 0.151 0.000 0.997 134 E CA 1.684 58.175 56.400 0.151 0.000 0.801 134 E CB -0.279 29.495 29.700 0.123 0.000 0.746 134 E HN 0.549 nan 8.360 nan 0.000 0.450 135 I N 0.228 120.920 120.570 0.203 0.000 2.208 135 I HA -0.258 3.910 4.170 -0.003 0.000 0.245 135 I C 1.664 177.834 176.117 0.088 0.000 1.097 135 I CA 1.153 62.539 61.300 0.144 0.000 1.363 135 I CB -0.099 38.016 38.000 0.191 0.000 1.051 135 I HN 0.023 nan 8.210 nan 0.000 0.413 136 F N 0.787 120.791 119.950 0.090 0.000 2.773 136 F HA 0.176 4.700 4.527 -0.005 0.000 0.304 136 F C 1.031 176.804 175.800 -0.044 0.000 1.129 136 F CA 0.020 58.038 58.000 0.030 0.000 1.378 136 F CB -0.340 38.672 39.000 0.021 0.000 1.095 136 F HN -0.055 nan 8.300 nan 0.000 0.565 137 R N -0.367 120.194 120.500 0.102 0.000 3.641 137 R HA -0.181 4.157 4.340 -0.003 0.000 0.286 137 R C 0.902 177.206 176.300 0.006 0.000 1.153 137 R CA 0.286 56.409 56.100 0.039 0.000 0.775 137 R CB -2.291 28.016 30.300 0.010 0.000 1.215 137 R HN 0.436 nan 8.270 nan 0.000 0.474 138 G N 0.586 109.374 108.800 -0.020 0.000 2.588 138 G HA2 0.401 4.359 3.960 -0.003 0.000 0.278 138 G HA3 0.401 4.359 3.960 -0.003 0.000 0.278 138 G C -0.377 174.505 174.900 -0.031 0.000 1.307 138 G CA -0.350 44.690 45.100 -0.101 0.000 1.016 138 G HN -0.007 nan 8.290 nan 0.000 0.503 139 K N -1.278 119.106 120.400 -0.028 0.000 2.468 139 K HA 0.489 4.807 4.320 -0.003 0.000 0.252 139 K C -0.610 176.008 176.600 0.029 0.000 0.932 139 K CA -0.470 55.819 56.287 0.003 0.000 0.794 139 K CB 2.080 34.575 32.500 -0.007 0.000 1.241 139 K HN 0.258 nan 8.250 nan 0.000 0.428 140 I N 5.420 126.018 120.570 0.047 0.000 2.352 140 I HA 0.215 4.383 4.170 -0.003 0.000 0.290 140 I C 1.235 177.379 176.117 0.045 0.000 1.036 140 I CA -0.389 60.958 61.300 0.079 0.000 1.336 140 I CB 0.049 38.102 38.000 0.088 0.000 1.407 140 I HN 0.710 nan 8.210 nan 0.000 0.497 141 I N 0.394 120.992 120.570 0.047 0.000 4.139 141 I HA 0.544 4.712 4.170 -0.003 0.000 0.335 141 I C 0.188 176.325 176.117 0.032 0.000 1.327 141 I CA 0.056 61.373 61.300 0.029 0.000 1.112 141 I CB 0.591 38.602 38.000 0.018 0.000 1.058 141 I HN 0.565 nan 8.210 nan 0.000 0.396 142 D N 1.022 121.451 120.400 0.048 0.000 2.977 142 D HA 0.569 5.207 4.640 -0.003 0.000 0.220 142 D C -1.185 175.161 176.300 0.078 0.000 1.267 142 D CA -0.326 53.702 54.000 0.046 0.000 0.884 142 D CB 2.721 43.536 40.800 0.024 0.000 1.667 142 D HN 0.022 nan 8.370 nan 0.000 0.536 143 V N 1.663 121.632 119.914 0.092 0.000 2.789 143 V HA 0.895 5.013 4.120 -0.003 0.000 0.311 143 V C 0.143 176.309 176.094 0.120 0.000 1.073 143 V CA -0.727 61.667 62.300 0.156 0.000 0.921 143 V CB 1.217 33.175 31.823 0.225 0.000 1.009 143 V HN 0.727 nan 8.190 nan 0.000 0.426 144 S N 2.896 118.673 115.700 0.130 0.000 2.851 144 S HA 0.567 5.035 4.470 -0.003 0.000 0.317 144 S C 0.608 175.339 174.600 0.218 0.000 1.144 144 S CA -0.949 57.322 58.200 0.120 0.000 0.862 144 S CB 1.905 65.134 63.200 0.048 0.000 1.259 144 S HN 0.576 nan 8.310 nan 0.000 0.564 145 R N 0.395 120.996 120.500 0.168 0.000 2.152 145 R HA -0.028 4.310 4.340 -0.003 0.000 0.232 145 R C 2.105 178.561 176.300 0.259 0.000 1.117 145 R CA 1.691 57.918 56.100 0.211 0.000 0.981 145 R CB -0.399 29.976 30.300 0.125 0.000 0.870 145 R HN 0.691 nan 8.270 nan 0.000 0.451 146 E N -0.653 119.607 120.200 0.100 0.000 2.122 146 E HA 0.154 4.502 4.350 -0.003 0.000 0.190 146 E C 0.880 177.276 176.600 -0.341 0.000 0.977 146 E CA 0.765 57.154 56.400 -0.018 0.000 0.820 146 E CB 0.657 30.329 29.700 -0.047 0.000 0.770 146 E HN 0.674 nan 8.360 nan 0.000 0.462 147 G N -1.161 107.295 108.800 -0.574 0.000 2.428 147 G HA2 0.617 4.575 3.960 -0.003 0.000 0.305 147 G HA3 0.617 4.575 3.960 -0.003 0.000 0.305 147 G C -1.521 172.946 174.900 -0.722 0.000 1.260 147 G CA -0.177 44.140 45.100 -1.305 0.000 0.853 147 G HN 0.523 nan 8.290 nan 0.000 0.480 148 A N -1.073 121.448 122.820 -0.498 0.000 2.485 148 A HA 0.884 5.202 4.320 -0.003 0.000 0.292 148 A C -1.165 176.398 177.584 -0.036 0.000 1.147 148 A CA -0.670 51.330 52.037 -0.061 0.000 0.750 148 A CB 1.317 20.449 19.000 0.220 0.000 1.331 148 A HN 0.799 nan 8.150 nan 0.000 0.419 149 I N 0.870 121.459 120.570 0.031 0.000 2.406 149 I HA 0.406 4.574 4.170 -0.003 0.000 0.290 149 I C -0.966 175.192 176.117 0.068 0.000 0.999 149 I CA -0.232 61.088 61.300 0.032 0.000 1.124 149 I CB 1.663 39.671 38.000 0.014 0.000 1.289 149 I HN 0.448 nan 8.210 nan 0.000 0.441 150 I N 5.530 126.145 120.570 0.075 0.000 2.441 150 I HA 0.294 4.462 4.170 -0.003 0.000 0.295 150 I C 0.056 176.182 176.117 0.016 0.000 0.994 150 I CA -0.502 60.843 61.300 0.074 0.000 1.144 150 I CB 1.681 39.766 38.000 0.140 0.000 1.314 150 I HN 0.568 nan 8.210 nan 0.000 0.445 151 E N 6.741 126.932 120.200 -0.015 0.000 2.174 151 E HA 0.509 4.857 4.350 -0.003 0.000 0.282 151 E C -1.524 175.012 176.600 -0.108 0.000 0.992 151 E CA -0.628 55.747 56.400 -0.042 0.000 0.803 151 E CB 1.752 31.438 29.700 -0.023 0.000 1.090 151 E HN 0.471 nan 8.360 nan 0.000 0.396 152 I N 3.259 123.753 120.570 -0.128 0.000 2.499 152 I HA 0.248 4.416 4.170 -0.003 0.000 0.288 152 I C -1.110 174.955 176.117 -0.086 0.000 1.048 152 I CA -0.124 61.064 61.300 -0.187 0.000 1.062 152 I CB 2.290 40.029 38.000 -0.434 0.000 1.238 152 I HN 0.380 nan 8.210 nan 0.000 0.426 153 T N 4.983 119.503 114.554 -0.056 0.000 2.863 153 T HA 0.933 5.281 4.350 -0.003 0.000 0.285 153 T C -0.204 174.497 174.700 0.003 0.000 1.009 153 T CA -0.553 61.536 62.100 -0.018 0.000 0.989 153 T CB 1.719 70.579 68.868 -0.013 0.000 1.004 153 T HN 0.957 nan 8.240 nan 0.000 0.455 154 G N 0.589 109.400 108.800 0.019 0.000 2.317 154 G HA2 0.579 4.537 3.960 -0.003 0.000 0.293 154 G HA3 0.579 4.537 3.960 -0.003 0.000 0.293 154 G C -0.995 173.927 174.900 0.036 0.000 1.287 154 G CA -0.341 44.778 45.100 0.033 0.000 0.850 154 G HN 0.896 nan 8.290 nan 0.000 0.515 155 A N -0.233 122.611 122.820 0.040 0.000 2.547 155 A HA 0.456 4.774 4.320 -0.003 0.000 0.233 155 A C 1.745 179.360 177.584 0.051 0.000 1.067 155 A CA 1.228 53.288 52.037 0.039 0.000 0.763 155 A CB 0.100 19.122 19.000 0.036 0.000 1.007 155 A HN 1.230 nan 8.150 nan 0.000 0.506 156 R N 0.660 121.184 120.500 0.041 0.000 2.105 156 R HA -0.153 4.185 4.340 -0.003 0.000 0.239 156 R C 2.095 178.432 176.300 0.062 0.000 1.135 156 R CA 2.229 58.355 56.100 0.044 0.000 0.967 156 R CB -0.346 29.972 30.300 0.030 0.000 0.861 156 R HN 0.906 nan 8.270 nan 0.000 0.442 157 S N -0.077 115.661 115.700 0.062 0.000 2.481 157 S HA -0.119 4.349 4.470 -0.003 0.000 0.231 157 S C 1.833 176.512 174.600 0.132 0.000 0.996 157 S CA 1.082 59.330 58.200 0.080 0.000 0.942 157 S CB -0.052 63.185 63.200 0.061 0.000 0.768 157 S HN 0.457 nan 8.310 nan 0.000 0.520 158 K N 1.161 121.649 120.400 0.148 0.000 2.076 158 K HA 0.061 4.379 4.320 -0.003 0.000 0.204 158 K C 1.858 178.639 176.600 0.301 0.000 1.051 158 K CA 1.123 57.567 56.287 0.260 0.000 0.949 158 K CB -0.277 32.343 32.500 0.200 0.000 0.726 158 K HN 0.263 nan 8.250 nan 0.000 0.443 159 V N 1.808 121.828 119.914 0.176 0.000 2.332 159 V HA -0.236 3.882 4.120 -0.003 0.000 0.248 159 V C 2.046 178.226 176.094 0.144 0.000 1.055 159 V CA 2.093 64.476 62.300 0.137 0.000 1.038 159 V CB -0.436 31.433 31.823 0.077 0.000 0.651 159 V HN 0.397 nan 8.190 nan 0.000 0.450 160 E N -0.139 120.128 120.200 0.112 0.000 2.072 160 E HA -0.092 4.256 4.350 -0.003 0.000 0.190 160 E C 2.345 178.984 176.600 0.064 0.000 0.982 160 E CA 1.076 57.521 56.400 0.075 0.000 0.803 160 E CB -0.356 29.377 29.700 0.055 0.000 0.755 160 E HN 0.568 nan 8.360 nan 0.000 0.453 161 A N 0.862 123.752 122.820 0.118 0.000 1.917 161 A HA -0.235 4.083 4.320 -0.003 0.000 0.219 161 A C 1.985 179.560 177.584 -0.015 0.000 1.182 161 A CA 1.372 53.485 52.037 0.127 0.000 0.633 161 A CB -0.785 18.383 19.000 0.279 0.000 0.819 161 A HN 0.384 nan 8.150 nan 0.000 0.448 162 F N 0.439 120.227 119.950 -0.269 0.000 2.075 162 F HA -0.147 4.379 4.527 -0.001 0.000 0.297 162 F C 1.999 177.593 175.800 -0.343 0.000 1.113 162 F CA 1.801 59.385 58.000 -0.693 0.000 1.218 162 F CB -0.360 38.181 39.000 -0.765 0.000 0.984 162 F HN 0.173 nan 8.300 nan 0.000 0.472 163 I N 0.795 121.272 120.570 -0.156 0.000 2.194 163 I HA -0.406 3.762 4.170 -0.003 0.000 0.246 163 I C 1.880 177.870 176.117 -0.212 0.000 1.093 163 I CA 1.579 62.781 61.300 -0.163 0.000 1.355 163 I CB -0.618 37.380 38.000 -0.004 0.000 1.046 163 I HN 0.249 nan 8.210 nan 0.000 0.413 164 N N 0.478 119.084 118.700 -0.156 0.000 2.381 164 N HA -0.060 4.678 4.740 -0.003 0.000 0.182 164 N C 1.744 177.155 175.510 -0.165 0.000 1.025 164 N CA 0.999 53.974 53.050 -0.124 0.000 0.888 164 N CB -0.130 38.321 38.487 -0.060 0.000 0.965 164 N HN 0.386 nan 8.380 nan 0.000 0.438 165 L N 0.400 121.464 121.223 -0.265 0.000 2.492 165 L HA 0.120 4.458 4.340 -0.003 0.000 0.223 165 L C 0.532 177.227 176.870 -0.291 0.000 1.132 165 L CA 0.090 54.776 54.840 -0.255 0.000 0.850 165 L CB -0.036 41.853 42.059 -0.284 0.000 0.966 165 L HN 0.003 nan 8.230 nan 0.000 0.454 166 L N 0.980 121.988 121.223 -0.358 0.000 2.395 166 L HA 0.229 4.567 4.340 -0.003 0.000 0.269 166 L C -1.966 174.805 176.870 -0.166 0.000 1.133 166 L CA -1.965 52.703 54.840 -0.287 0.000 0.812 166 L CB 0.180 42.045 42.059 -0.322 0.000 1.125 166 L HN -0.186 nan 8.230 nan 0.000 0.452 167 P HA 0.036 nan 4.420 nan 0.000 0.270 167 P C -0.281 176.973 177.300 -0.077 0.000 1.242 167 P CA -0.259 62.791 63.100 -0.083 0.000 0.768 167 P CB 0.815 32.478 31.700 -0.062 0.000 0.820 168 Q N 3.558 123.317 119.800 -0.068 0.000 2.170 168 Q HA -0.170 4.168 4.340 -0.003 0.000 0.203 168 Q C 1.733 177.703 176.000 -0.049 0.000 0.976 168 Q CA 1.595 57.362 55.803 -0.061 0.000 0.858 168 Q CB -0.317 28.390 28.738 -0.051 0.000 0.907 168 Q HN 0.651 nan 8.270 nan 0.000 0.433 169 K N 0.048 120.422 120.400 -0.043 0.000 2.362 169 K HA -0.123 4.195 4.320 -0.003 0.000 0.200 169 K C 1.379 177.955 176.600 -0.040 0.000 1.046 169 K CA 1.095 57.360 56.287 -0.036 0.000 0.952 169 K CB 0.048 32.531 32.500 -0.029 0.000 0.753 169 K HN 0.131 nan 8.250 nan 0.000 0.466 170 Q N 0.805 120.576 119.800 -0.049 0.000 2.282 170 Q HA 0.160 4.498 4.340 -0.003 0.000 0.206 170 Q C -0.663 175.296 176.000 -0.068 0.000 0.878 170 Q CA -0.295 55.475 55.803 -0.056 0.000 0.944 170 Q CB 1.312 30.018 28.738 -0.052 0.000 1.100 170 Q HN 0.044 nan 8.270 nan 0.000 0.509 171 V N 2.268 122.145 119.914 -0.062 0.000 2.405 171 V HA 0.016 4.134 4.120 -0.003 0.000 0.264 171 V C 0.910 176.976 176.094 -0.048 0.000 1.048 171 V CA 0.310 62.575 62.300 -0.058 0.000 0.966 171 V CB 1.022 32.812 31.823 -0.055 0.000 1.015 171 V HN 0.270 nan 8.190 nan 0.000 0.477 172 E N 3.360 123.530 120.200 -0.050 0.000 2.166 172 E HA 0.137 4.485 4.350 -0.003 0.000 0.192 172 E C 0.543 177.124 176.600 -0.031 0.000 0.967 172 E CA 0.384 56.758 56.400 -0.043 0.000 0.840 172 E CB 1.055 30.723 29.700 -0.053 0.000 0.795 172 E HN 0.788 nan 8.360 nan 0.000 0.470 173 E N -0.070 120.114 120.200 -0.027 0.000 2.363 173 E HA 0.424 4.772 4.350 -0.003 0.000 0.281 173 E C -1.640 174.955 176.600 -0.007 0.000 0.953 173 E CA -0.286 56.104 56.400 -0.017 0.000 0.778 173 E CB 1.786 31.476 29.700 -0.018 0.000 1.220 173 E HN -0.105 nan 8.360 nan 0.000 0.431 174 I N 2.243 122.811 120.570 -0.002 0.000 2.571 174 I HA 0.610 4.778 4.170 -0.003 0.000 0.289 174 I C -1.004 175.116 176.117 0.006 0.000 1.115 174 I CA -0.675 60.629 61.300 0.008 0.000 1.045 174 I CB 2.022 40.028 38.000 0.011 0.000 1.238 174 I HN 0.544 nan 8.210 nan 0.000 0.424 175 A N 6.902 129.728 122.820 0.009 0.000 2.359 175 A HA 0.851 5.169 4.320 -0.003 0.000 0.303 175 A C -0.807 176.782 177.584 0.008 0.000 1.066 175 A CA -0.609 51.431 52.037 0.006 0.000 0.730 175 A CB 1.518 20.519 19.000 0.002 0.000 1.211 175 A HN 0.710 nan 8.150 nan 0.000 0.439 176 R N 0.792 121.296 120.500 0.008 0.000 2.744 176 R HA 0.632 4.970 4.340 -0.003 0.000 0.279 176 R C -0.220 176.084 176.300 0.007 0.000 0.977 176 R CA -0.327 55.779 56.100 0.010 0.000 0.906 176 R CB 2.374 32.682 30.300 0.014 0.000 1.197 176 R HN 0.905 nan 8.270 nan 0.000 0.463 177 T N -1.109 113.449 114.554 0.006 0.000 2.881 177 T HA 0.498 4.846 4.350 -0.003 0.000 0.278 177 T C 0.856 175.560 174.700 0.007 0.000 0.982 177 T CA -0.521 61.581 62.100 0.004 0.000 0.989 177 T CB 1.591 70.460 68.868 0.002 0.000 1.058 177 T HN 0.584 nan 8.240 nan 0.000 0.529 178 G N 0.383 109.186 108.800 0.006 0.000 2.485 178 G HA2 0.462 4.420 3.960 -0.003 0.000 0.260 178 G HA3 0.462 4.420 3.960 -0.003 0.000 0.260 178 G C -0.107 174.797 174.900 0.007 0.000 1.459 178 G CA -0.953 44.152 45.100 0.008 0.000 1.060 178 G HN 0.773 nan 8.290 nan 0.000 0.546 179 I N 1.156 121.730 120.570 0.007 0.000 2.416 179 I HA 0.181 4.349 4.170 -0.003 0.000 0.288 179 I C 0.608 176.726 176.117 0.002 0.000 1.051 179 I CA -0.225 61.078 61.300 0.006 0.000 1.375 179 I CB 0.696 38.699 38.000 0.005 0.000 1.407 179 I HN 0.176 nan 8.210 nan 0.000 0.516 180 V N 3.726 123.640 119.914 0.000 0.000 2.481 180 V HA 0.949 5.067 4.120 -0.003 0.000 0.286 180 V C 0.136 176.227 176.094 -0.005 0.000 1.042 180 V CA -0.476 61.822 62.300 -0.004 0.000 0.928 180 V CB 0.968 32.788 31.823 -0.005 0.000 0.986 180 V HN 0.915 nan 8.190 nan 0.000 0.462 184 R N 0.015 120.480 120.500 -0.058 0.000 2.784 184 R HA 0.111 4.449 4.340 -0.003 0.000 0.266 184 R C -0.041 176.228 176.300 -0.051 0.000 1.044 184 R CA 0.057 56.146 56.100 -0.018 0.000 1.151 184 R CB 0.563 30.895 30.300 0.053 0.000 1.037 184 R HN 0.461 nan 8.270 nan 0.000 0.478 185 W N 1.671 122.974 121.300 0.004 0.000 2.257 185 W HA -0.054 4.603 4.660 -0.005 0.000 0.337 185 W C 0.843 177.364 176.519 0.004 0.000 1.321 185 W CA 0.127 57.475 57.345 0.004 0.000 1.267 185 W CB 0.116 29.578 29.460 0.003 0.000 1.187 185 W HN 0.342 nan 8.180 nan 0.000 0.565 186 N N 2.088 120.950 118.700 0.271 0.000 2.447 186 N HA 0.205 4.943 4.740 -0.003 0.000 0.263 186 N C 0.126 175.731 175.510 0.158 0.000 1.226 186 N CA 0.304 53.454 53.050 0.167 0.000 0.906 186 N CB 0.556 39.121 38.487 0.129 0.000 1.060 186 N HN 0.419 nan 8.380 nan 0.000 0.468 187 V N 0.000 119.975 119.914 0.102 0.000 2.409 187 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 187 V CA 0.000 62.342 62.300 0.070 0.000 1.235 187 V CB 0.000 31.859 31.823 0.061 0.000 1.184 187 V HN 0.000 nan 8.190 nan 0.000 0.556