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 3ed8_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVRG EGEGDATIGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTLXXXLQCF ARYPDHMKQH DFFKSAMPEG YVQERTISFK DATA SEQUENCE DDGKYKTRAV VKFEGDTLVN RIELKGTDFK EDGNILGHKL EYNFNSHNVY DATA SEQUENCE ITATRGTXXX XXXXXXXXXX XXXXXXXXKQ KNGIKANFTV RHNVEDGSVQ DATA SEQUENCE LADHYQQNTP IGDGPVLLPD NHYLSYQTVL SKDPNEKRDH MVLLEFVTAA DATA SEQUENCE GITL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.589 174.600 -0.018 0.000 1.055 2 S CA 0.000 58.190 58.200 -0.018 0.000 1.107 2 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 3 K N 0.776 121.163 120.400 -0.022 0.000 2.139 3 K HA 0.678 4.999 4.320 0.001 0.000 0.217 3 K C 2.215 178.815 176.600 0.001 0.000 1.025 3 K CA 1.299 57.574 56.287 -0.020 0.000 0.947 3 K CB -1.573 30.909 32.500 -0.030 0.000 0.897 3 K HN 0.888 nan 8.250 nan 0.000 0.457 4 G N 0.506 109.320 108.800 0.022 0.000 2.448 4 G HA2 0.041 4.001 3.960 0.001 0.000 0.218 4 G HA3 0.041 4.001 3.960 0.001 0.000 0.218 4 G C 1.840 176.860 174.900 0.200 0.000 1.135 4 G CA 1.719 46.886 45.100 0.111 0.000 0.784 4 G HN 0.767 nan 8.290 nan 0.000 0.543 5 E N 1.722 121.984 120.200 0.104 0.000 2.169 5 E HA -0.287 4.064 4.350 0.001 0.000 0.202 5 E C 2.026 178.734 176.600 0.179 0.000 1.016 5 E CA 1.939 58.411 56.400 0.120 0.000 0.817 5 E CB -0.837 28.877 29.700 0.022 0.000 0.736 5 E HN 0.766 nan 8.360 nan 0.000 0.462 6 E N 0.148 120.402 120.200 0.090 0.000 2.204 6 E HA 0.051 4.402 4.350 0.001 0.000 0.194 6 E C 2.163 178.759 176.600 -0.008 0.000 0.989 6 E CA 0.834 57.256 56.400 0.036 0.000 0.824 6 E CB -0.169 29.524 29.700 -0.010 0.000 0.756 6 E HN 0.541 nan 8.360 nan 0.000 0.477 7 L N -0.141 121.053 121.223 -0.047 0.000 2.450 7 L HA -0.068 4.273 4.340 0.001 0.000 0.224 7 L C 0.893 177.518 176.870 -0.408 0.000 1.149 7 L CA 0.759 55.410 54.840 -0.315 0.000 0.816 7 L CB -0.082 41.660 42.059 -0.529 0.000 0.932 7 L HN 0.137 nan 8.230 nan 0.000 0.449 8 F N -1.836 118.138 119.950 0.041 0.000 2.735 8 F HA 0.061 4.589 4.527 0.002 0.000 0.308 8 F C 2.128 177.974 175.800 0.076 0.000 1.112 8 F CA 0.078 58.123 58.000 0.075 0.000 1.235 8 F CB -0.064 38.944 39.000 0.014 0.000 1.027 8 F HN -0.039 nan 8.300 nan 0.000 0.528 9 T N -2.559 112.091 114.554 0.161 0.000 2.962 9 T HA 0.200 4.550 4.350 0.001 0.000 0.270 9 T C 1.212 175.976 174.700 0.106 0.000 1.088 9 T CA 0.930 63.099 62.100 0.116 0.000 1.127 9 T CB -0.189 68.716 68.868 0.062 0.000 0.883 9 T HN 0.201 nan 8.240 nan 0.000 0.493 10 G N 0.277 109.138 108.800 0.102 0.000 3.175 10 G HA2 0.577 4.538 3.960 0.001 0.000 0.255 10 G HA3 0.577 4.538 3.960 0.001 0.000 0.255 10 G C -1.177 173.799 174.900 0.125 0.000 1.352 10 G CA -0.761 44.391 45.100 0.087 0.000 1.037 10 G HN 0.215 nan 8.290 nan 0.000 0.556 11 V N 0.003 119.970 119.914 0.087 0.000 2.530 11 V HA 0.436 4.556 4.120 0.001 0.000 0.282 11 V C -0.155 175.993 176.094 0.089 0.000 1.048 11 V CA -0.267 62.081 62.300 0.081 0.000 0.997 11 V CB 1.132 32.971 31.823 0.027 0.000 0.987 11 V HN 0.377 nan 8.190 nan 0.000 0.477 12 V N 7.330 127.320 119.914 0.127 0.000 2.588 12 V HA 0.422 4.543 4.120 0.001 0.000 0.304 12 V C -2.406 173.732 176.094 0.074 0.000 1.042 12 V CA -1.964 60.434 62.300 0.164 0.000 0.877 12 V CB 2.301 34.337 31.823 0.355 0.000 0.996 12 V HN 0.741 nan 8.190 nan 0.000 0.425 13 P HA 0.418 nan 4.420 nan 0.000 0.271 13 P C -0.907 176.389 177.300 -0.006 0.000 1.216 13 P CA 0.047 63.147 63.100 -0.000 0.000 0.776 13 P CB 0.630 32.338 31.700 0.012 0.000 0.881 14 I N 2.597 123.131 120.570 -0.060 0.000 2.533 14 I HA 0.412 4.583 4.170 0.001 0.000 0.290 14 I C -0.575 175.502 176.117 -0.067 0.000 1.056 14 I CA -1.024 60.239 61.300 -0.060 0.000 1.057 14 I CB 2.087 40.021 38.000 -0.110 0.000 1.240 14 I HN 0.165 nan 8.210 nan 0.000 0.423 15 L N 7.673 128.873 121.223 -0.038 0.000 2.362 15 L HA 0.743 5.084 4.340 0.001 0.000 0.275 15 L C -1.340 175.538 176.870 0.013 0.000 0.998 15 L CA -0.373 54.451 54.840 -0.027 0.000 0.820 15 L CB 1.889 43.940 42.059 -0.013 0.000 1.270 15 L HN 0.348 nan 8.230 nan 0.000 0.415 16 V N 4.109 124.049 119.914 0.043 0.000 2.487 16 V HA 0.548 4.669 4.120 0.001 0.000 0.298 16 V C -0.695 175.494 176.094 0.158 0.000 1.028 16 V CA -0.498 61.887 62.300 0.142 0.000 0.860 16 V CB 1.689 33.701 31.823 0.315 0.000 0.991 16 V HN 0.802 nan 8.190 nan 0.000 0.427 17 E N 3.672 123.948 120.200 0.126 0.000 2.216 17 E HA 0.660 5.011 4.350 0.001 0.000 0.260 17 E C -1.421 175.231 176.600 0.087 0.000 0.880 17 E CA -0.329 56.132 56.400 0.103 0.000 0.765 17 E CB 2.125 31.862 29.700 0.061 0.000 1.174 17 E HN 0.635 nan 8.360 nan 0.000 0.417 18 L N 3.583 124.860 121.223 0.089 0.000 2.409 18 L HA 0.548 4.888 4.340 0.001 0.000 0.272 18 L C -1.661 175.187 176.870 -0.038 0.000 0.980 18 L CA -0.679 54.181 54.840 0.033 0.000 0.826 18 L CB 1.337 43.435 42.059 0.064 0.000 1.268 18 L HN 0.461 nan 8.230 nan 0.000 0.407 19 D N 3.997 124.329 120.400 -0.113 0.000 2.375 19 D HA 0.718 5.359 4.640 0.001 0.000 0.247 19 D C -0.274 175.801 176.300 -0.375 0.000 1.061 19 D CA -0.097 53.771 54.000 -0.220 0.000 0.834 19 D CB 2.352 43.069 40.800 -0.139 0.000 1.247 19 D HN 0.720 nan 8.370 nan 0.000 0.489 20 G N 0.144 108.505 108.800 -0.731 0.000 2.672 20 G HA2 0.485 4.445 3.960 0.001 0.000 0.292 20 G HA3 0.485 4.445 3.960 0.001 0.000 0.292 20 G C -1.721 172.690 174.900 -0.814 0.000 1.375 20 G CA -0.574 44.005 45.100 -0.868 0.000 0.890 20 G HN 0.306 nan 8.290 nan 0.000 0.476 21 D N 0.125 120.278 120.400 -0.411 0.000 2.479 21 D HA 0.404 5.045 4.640 0.001 0.000 0.246 21 D C -1.116 175.182 176.300 -0.003 0.000 1.336 21 D CA -0.268 53.641 54.000 -0.150 0.000 0.967 21 D CB 1.768 42.506 40.800 -0.103 0.000 1.275 21 D HN 0.216 nan 8.370 nan 0.000 0.577 22 V N 5.260 125.249 119.914 0.124 0.000 2.334 22 V HA 0.393 4.514 4.120 0.001 0.000 0.281 22 V C 0.970 177.128 176.094 0.108 0.000 1.016 22 V CA -0.780 61.596 62.300 0.126 0.000 0.832 22 V CB 0.914 32.779 31.823 0.069 0.000 0.999 22 V HN 0.804 nan 8.190 nan 0.000 0.439 23 N N 4.020 122.783 118.700 0.106 0.000 2.708 23 N HA -0.275 4.466 4.740 0.001 0.000 0.249 23 N C 1.192 176.623 175.510 -0.132 0.000 1.097 23 N CA 0.637 53.703 53.050 0.028 0.000 0.710 23 N CB -0.623 37.893 38.487 0.049 0.000 1.032 23 N HN 1.311 nan 8.380 nan 0.000 0.551 24 G N -0.532 108.215 108.800 -0.087 0.000 2.258 24 G HA2 -0.288 3.672 3.960 0.001 0.000 0.233 24 G HA3 -0.288 3.672 3.960 0.001 0.000 0.233 24 G C -0.113 174.716 174.900 -0.117 0.000 1.006 24 G CA 0.214 45.235 45.100 -0.131 0.000 0.620 24 G HN 0.617 nan 8.290 nan 0.000 0.511 25 H N 2.944 122.042 119.070 0.047 0.000 3.291 25 H HA 0.230 4.787 4.556 0.001 0.000 0.256 25 H C 0.698 176.109 175.328 0.139 0.000 1.315 25 H CA 0.346 56.438 56.048 0.073 0.000 1.521 25 H CB 0.233 30.027 29.762 0.054 0.000 1.621 25 H HN 0.312 nan 8.280 nan 0.000 0.498 26 K N 3.635 124.133 120.400 0.164 0.000 2.382 26 K HA 0.208 4.529 4.320 0.001 0.000 0.275 26 K C 0.327 177.034 176.600 0.179 0.000 1.009 26 K CA 0.013 56.340 56.287 0.066 0.000 0.970 26 K CB 0.659 33.164 32.500 0.008 0.000 0.934 26 K HN 0.476 nan 8.250 nan 0.000 0.479 27 F N -2.493 117.439 119.950 -0.030 0.000 2.807 27 F HA 0.490 5.017 4.527 0.001 0.000 0.316 27 F C -1.129 174.648 175.800 -0.039 0.000 1.162 27 F CA -1.103 56.872 58.000 -0.042 0.000 0.910 27 F CB 1.010 39.960 39.000 -0.083 0.000 1.314 27 F HN 0.505 nan 8.300 nan 0.000 0.454 28 S N 0.434 116.244 115.700 0.183 0.000 2.596 28 S HA 0.911 5.382 4.470 0.001 0.000 0.270 28 S C -2.063 172.680 174.600 0.238 0.000 1.155 28 S CA -0.728 57.529 58.200 0.095 0.000 0.827 28 S CB 1.685 64.887 63.200 0.004 0.000 1.130 28 S HN 1.116 nan 8.310 nan 0.000 0.467 29 V N 1.294 121.337 119.914 0.215 0.000 2.841 29 V HA 0.744 4.865 4.120 0.001 0.000 0.310 29 V C -1.098 175.159 176.094 0.273 0.000 1.090 29 V CA -0.793 61.691 62.300 0.307 0.000 0.930 29 V CB 2.146 34.200 31.823 0.386 0.000 1.014 29 V HN 0.911 nan 8.190 nan 0.000 0.425 30 R N 2.066 122.743 120.500 0.294 0.000 2.561 30 R HA 0.765 5.106 4.340 0.001 0.000 0.297 30 R C -0.140 176.295 176.300 0.224 0.000 0.969 30 R CA -0.471 55.759 56.100 0.217 0.000 0.879 30 R CB 2.007 32.383 30.300 0.127 0.000 1.178 30 R HN 0.958 nan 8.270 nan 0.000 0.445 31 G N 1.061 109.938 108.800 0.128 0.000 2.519 31 G HA2 0.632 4.593 3.960 0.001 0.000 0.307 31 G HA3 0.632 4.593 3.960 0.001 0.000 0.307 31 G C -0.973 173.764 174.900 -0.272 0.000 1.266 31 G CA -0.475 44.453 45.100 -0.287 0.000 0.970 31 G HN 0.533 nan 8.290 nan 0.000 0.481 32 E N -0.167 119.818 120.200 -0.358 0.000 2.429 32 E HA 0.809 5.160 4.350 0.001 0.000 0.276 32 E C -0.134 176.298 176.600 -0.279 0.000 0.953 32 E CA -0.670 55.584 56.400 -0.244 0.000 0.787 32 E CB 2.123 31.739 29.700 -0.141 0.000 1.307 32 E HN 1.272 nan 8.360 nan 0.000 0.458 33 G N 0.812 109.488 108.800 -0.208 0.000 2.512 33 G HA2 0.250 4.211 3.960 0.001 0.000 0.181 33 G HA3 0.250 4.211 3.960 0.001 0.000 0.181 33 G C -1.483 173.310 174.900 -0.178 0.000 1.173 33 G CA -0.592 44.390 45.100 -0.197 0.000 0.988 33 G HN 0.512 nan 8.290 nan 0.000 0.485 34 E N -1.136 118.932 120.200 -0.219 0.000 2.366 34 E HA 0.554 4.905 4.350 0.001 0.000 0.278 34 E C -0.750 175.614 176.600 -0.394 0.000 0.923 34 E CA -0.683 55.577 56.400 -0.234 0.000 0.761 34 E CB 2.563 32.167 29.700 -0.160 0.000 1.231 34 E HN 0.829 nan 8.360 nan 0.000 0.443 35 G N 0.893 109.346 108.800 -0.578 0.000 2.519 35 G HA2 0.467 4.428 3.960 0.001 0.000 0.307 35 G HA3 0.467 4.428 3.960 0.001 0.000 0.307 35 G C -1.366 173.388 174.900 -0.244 0.000 1.266 35 G CA -0.295 44.273 45.100 -0.887 0.000 0.970 35 G HN 0.369 nan 8.290 nan 0.000 0.481 36 D N 0.932 121.313 120.400 -0.031 0.000 2.363 36 D HA 0.437 5.078 4.640 0.001 0.000 0.258 36 D C 1.144 177.594 176.300 0.250 0.000 1.259 36 D CA -0.106 53.994 54.000 0.167 0.000 0.921 36 D CB 1.228 42.062 40.800 0.056 0.000 1.201 36 D HN 0.379 nan 8.370 nan 0.000 0.524 37 A N 2.062 125.140 122.820 0.429 0.000 2.076 37 A HA -0.145 4.175 4.320 0.001 0.000 0.220 37 A C 1.994 179.678 177.584 0.167 0.000 1.160 37 A CA 2.048 54.255 52.037 0.283 0.000 0.653 37 A CB -0.615 18.515 19.000 0.216 0.000 0.801 37 A HN 0.578 nan 8.150 nan 0.000 0.455 38 T N -1.453 113.196 114.554 0.158 0.000 2.962 38 T HA -0.007 4.344 4.350 0.001 0.000 0.270 38 T C 1.408 176.161 174.700 0.088 0.000 1.088 38 T CA 1.350 63.516 62.100 0.110 0.000 1.127 38 T CB -0.531 68.396 68.868 0.098 0.000 0.883 38 T HN 0.825 nan 8.240 nan 0.000 0.493 39 I N -3.464 117.160 120.570 0.091 0.000 4.240 39 I HA 0.627 4.797 4.170 0.001 0.000 0.331 39 I C 1.198 177.365 176.117 0.084 0.000 1.381 39 I CA -0.285 61.065 61.300 0.083 0.000 1.136 39 I CB -0.066 37.986 38.000 0.088 0.000 1.137 39 I HN 0.226 nan 8.210 nan 0.000 0.411 40 G N 2.751 111.594 108.800 0.072 0.000 2.298 40 G HA2 -0.296 3.665 3.960 0.001 0.000 0.287 40 G HA3 -0.296 3.665 3.960 0.001 0.000 0.287 40 G C -0.125 174.751 174.900 -0.039 0.000 1.075 40 G CA 0.514 45.634 45.100 0.034 0.000 0.960 40 G HN 0.651 nan 8.290 nan 0.000 0.502 41 K N -0.423 119.926 120.400 -0.086 0.000 2.378 41 K HA 0.764 5.085 4.320 0.001 0.000 0.252 41 K C -0.874 175.539 176.600 -0.312 0.000 0.931 41 K CA -1.099 55.011 56.287 -0.295 0.000 0.794 41 K CB 1.135 33.469 32.500 -0.276 0.000 1.181 41 K HN 0.090 nan 8.250 nan 0.000 0.425 42 L N 2.350 123.341 121.223 -0.386 0.000 2.385 42 L HA 0.449 4.790 4.340 0.001 0.000 0.273 42 L C -0.548 176.140 176.870 -0.304 0.000 0.990 42 L CA -0.422 54.212 54.840 -0.344 0.000 0.821 42 L CB 2.189 44.092 42.059 -0.261 0.000 1.279 42 L HN 0.774 nan 8.230 nan 0.000 0.412 43 T N 1.363 115.760 114.554 -0.261 0.000 2.841 43 T HA 0.908 5.258 4.350 0.001 0.000 0.283 43 T C -0.639 173.940 174.700 -0.202 0.000 1.000 43 T CA -0.710 61.269 62.100 -0.201 0.000 0.977 43 T CB 1.236 70.004 68.868 -0.167 0.000 0.979 43 T HN 0.341 nan 8.240 nan 0.000 0.446 44 L N 1.423 122.534 121.223 -0.188 0.000 2.466 44 L HA 0.643 4.984 4.340 0.001 0.000 0.258 44 L C -0.645 176.026 176.870 -0.331 0.000 0.973 44 L CA -1.118 53.531 54.840 -0.319 0.000 0.826 44 L CB 2.772 44.573 42.059 -0.430 0.000 1.372 44 L HN 0.721 nan 8.230 nan 0.000 0.409 45 K N 1.514 121.666 120.400 -0.414 0.000 2.182 45 K HA 0.726 5.047 4.320 0.001 0.000 0.262 45 K C -1.750 174.566 176.600 -0.473 0.000 0.957 45 K CA -0.257 55.856 56.287 -0.289 0.000 0.842 45 K CB 1.152 33.558 32.500 -0.158 0.000 1.099 45 K HN 0.351 nan 8.250 nan 0.000 0.438 46 F N 4.133 124.036 119.950 -0.079 0.000 2.520 46 F HA 0.462 4.989 4.527 0.001 0.000 0.322 46 F C -0.371 175.450 175.800 0.034 0.000 1.103 46 F CA -1.114 56.872 58.000 -0.023 0.000 0.926 46 F CB 1.448 40.426 39.000 -0.036 0.000 1.154 46 F HN 0.218 nan 8.300 nan 0.000 0.453 47 I N 2.306 123.084 120.570 0.347 0.000 2.404 47 I HA 0.162 4.333 4.170 0.001 0.000 0.293 47 I C -0.259 176.138 176.117 0.468 0.000 0.992 47 I CA -1.257 60.250 61.300 0.345 0.000 1.149 47 I CB 1.359 39.474 38.000 0.192 0.000 1.315 47 I HN 0.624 nan 8.210 nan 0.000 0.446 48 C N 6.517 126.139 119.300 0.536 0.000 2.540 48 C HA 0.239 4.700 4.460 0.001 0.000 0.377 48 C C 1.805 176.929 174.990 0.222 0.000 1.274 48 C CA -0.007 59.219 59.018 0.346 0.000 1.718 48 C CB -1.083 26.780 27.740 0.206 0.000 2.391 48 C HN 0.958 nan 8.230 nan 0.000 0.565 49 T N 0.970 115.640 114.554 0.193 0.000 3.129 49 T HA -0.018 4.333 4.350 0.001 0.000 0.251 49 T C 1.176 175.939 174.700 0.106 0.000 1.117 49 T CA 1.040 63.222 62.100 0.137 0.000 1.034 49 T CB -0.342 68.598 68.868 0.120 0.000 0.968 49 T HN 0.860 nan 8.240 nan 0.000 0.526 50 T N -2.994 111.627 114.554 0.112 0.000 3.001 50 T HA 0.648 4.999 4.350 0.001 0.000 0.251 50 T C 1.268 176.006 174.700 0.062 0.000 1.040 50 T CA 0.277 62.429 62.100 0.087 0.000 0.985 50 T CB 0.554 69.486 68.868 0.107 0.000 1.011 50 T HN 0.701 nan 8.240 nan 0.000 0.509 51 G N 1.228 110.062 108.800 0.056 0.000 2.272 51 G HA2 0.092 4.053 3.960 0.001 0.000 0.068 51 G HA3 0.092 4.053 3.960 0.001 0.000 0.068 51 G C -1.508 173.398 174.900 0.009 0.000 1.073 51 G CA -0.827 44.291 45.100 0.031 0.000 1.154 51 G HN 0.354 nan 8.290 nan 0.000 0.429 52 K N 0.847 121.225 120.400 -0.036 0.000 2.322 52 K HA 0.421 4.742 4.320 0.001 0.000 0.283 52 K C -0.340 176.150 176.600 -0.183 0.000 1.042 52 K CA -0.521 55.709 56.287 -0.094 0.000 0.958 52 K CB 1.035 33.469 32.500 -0.110 0.000 0.984 52 K HN 0.368 nan 8.250 nan 0.000 0.473 53 L N 8.161 129.210 121.223 -0.290 0.000 2.477 53 L HA 0.100 4.441 4.340 0.001 0.000 0.272 53 L C -1.640 174.940 176.870 -0.483 0.000 1.157 53 L CA -0.983 53.517 54.840 -0.567 0.000 0.889 53 L CB 0.835 42.324 42.059 -0.951 0.000 1.158 53 L HN 0.578 nan 8.230 nan 0.000 0.473 54 P HA -0.034 nan 4.420 nan 0.000 0.229 54 P C -0.036 176.975 177.300 -0.481 0.000 1.160 54 P CA 0.658 63.490 63.100 -0.447 0.000 0.777 54 P CB 0.014 31.445 31.700 -0.448 0.000 0.814 55 V N -5.179 114.370 119.914 -0.609 0.000 3.103 55 V HA 0.713 4.834 4.120 0.001 0.000 0.318 55 V C -3.038 172.847 176.094 -0.349 0.000 1.114 55 V CA -3.294 58.684 62.300 -0.537 0.000 1.020 55 V CB 1.046 32.600 31.823 -0.447 0.000 1.085 55 V HN -0.322 nan 8.190 nan 0.000 0.446 56 P HA 0.266 nan 4.420 nan 0.000 0.280 56 P C -0.113 177.166 177.300 -0.035 0.000 1.244 56 P CA 0.007 63.081 63.100 -0.043 0.000 0.784 56 P CB 0.548 32.246 31.700 -0.003 0.000 0.913 57 W N 4.201 125.543 121.300 0.070 0.000 2.290 57 W HA -0.203 4.457 4.660 0.001 0.000 0.318 57 W C -0.646 175.929 176.519 0.094 0.000 1.248 57 W CA 1.516 58.911 57.345 0.083 0.000 1.263 57 W CB -2.482 27.096 29.460 0.197 0.000 1.147 57 W HN 0.539 nan 8.180 nan 0.000 0.494 58 P HA -0.210 nan 4.420 nan 0.000 0.219 58 P C 1.610 179.140 177.300 0.384 0.000 1.146 58 P CA 2.856 66.182 63.100 0.378 0.000 0.808 58 P CB -0.591 31.276 31.700 0.278 0.000 0.779 59 T N -3.626 111.027 114.554 0.165 0.000 3.007 59 T HA -0.050 4.300 4.350 0.001 0.000 0.270 59 T C 1.481 176.484 174.700 0.506 0.000 1.107 59 T CA 0.952 63.234 62.100 0.304 0.000 1.118 59 T CB -0.945 68.015 68.868 0.154 0.000 0.889 59 T HN 0.082 nan 8.240 nan 0.000 0.506 60 L N 0.052 121.479 121.223 0.341 0.000 2.590 60 L HA 0.252 4.593 4.340 0.001 0.000 0.227 60 L C 2.574 179.549 176.870 0.175 0.000 1.099 60 L CA -0.126 54.866 54.840 0.252 0.000 0.872 60 L CB -0.169 41.970 42.059 0.133 0.000 1.088 60 L HN 0.076 nan 8.230 nan 0.000 0.479 61 V N 0.952 120.970 119.914 0.173 0.000 2.250 61 V HA -0.395 3.726 4.120 0.001 0.000 0.253 61 V C 2.814 178.905 176.094 -0.005 0.000 1.065 61 V CA 2.920 65.200 62.300 -0.034 0.000 1.039 61 V CB -1.105 30.520 31.823 -0.329 0.000 0.647 61 V HN 0.709 nan 8.190 nan 0.000 0.446 62 T N -3.569 111.079 114.554 0.158 0.000 2.915 62 T HA -0.163 4.188 4.350 0.001 0.000 0.269 62 T C 1.680 176.488 174.700 0.179 0.000 1.071 62 T CA 1.808 64.006 62.100 0.163 0.000 1.132 62 T CB -0.526 68.527 68.868 0.310 0.000 0.878 62 T HN 0.496 nan 8.240 nan 0.000 0.479 63 T N 1.882 116.555 114.554 0.198 0.000 2.896 63 T HA 0.281 4.632 4.350 0.001 0.000 0.263 63 T C 1.002 175.767 174.700 0.108 0.000 1.050 63 T CA 0.335 62.531 62.100 0.161 0.000 1.140 63 T CB -0.324 68.638 68.868 0.156 0.000 0.877 63 T HN 0.307 nan 8.240 nan 0.000 0.457 69 Q N -0.611 119.185 119.800 -0.006 0.000 2.439 69 Q HA -0.134 4.207 4.340 0.001 0.000 0.211 69 Q C 1.994 177.682 176.000 -0.520 0.000 0.978 69 Q CA 1.657 57.223 55.803 -0.396 0.000 0.897 69 Q CB 0.048 28.202 28.738 -0.973 0.000 0.956 69 Q HN 0.843 nan 8.270 nan 0.000 0.483 70 C N -1.410 117.752 119.300 -0.230 0.000 2.466 70 C HA 0.031 4.492 4.460 0.001 0.000 0.283 70 C C 1.530 176.137 174.990 -0.638 0.000 1.472 70 C CA -0.358 58.469 59.018 -0.318 0.000 1.765 70 C CB -1.416 26.192 27.740 -0.219 0.000 1.724 70 C HN 0.237 nan 8.230 nan 0.000 0.560 71 F N 1.698 121.566 119.950 -0.137 0.000 2.727 71 F HA 0.456 4.983 4.527 0.001 0.000 0.302 71 F C 1.806 177.551 175.800 -0.091 0.000 1.097 71 F CA 0.106 58.056 58.000 -0.084 0.000 1.330 71 F CB -0.540 38.457 39.000 -0.006 0.000 1.084 71 F HN 0.211 nan 8.300 nan 0.000 0.578 72 A N 1.322 124.141 122.820 -0.001 0.000 2.540 72 A HA 0.073 4.394 4.320 0.001 0.000 0.239 72 A C 0.775 178.380 177.584 0.035 0.000 1.061 72 A CA -0.288 51.722 52.037 -0.046 0.000 0.758 72 A CB -0.026 18.931 19.000 -0.072 0.000 0.991 72 A HN 0.384 nan 8.150 nan 0.000 0.502 73 R N 2.207 122.689 120.500 -0.029 0.000 2.288 73 R HA 0.239 4.579 4.340 0.001 0.000 0.330 73 R C -1.521 174.746 176.300 -0.055 0.000 1.069 73 R CA 0.041 56.148 56.100 0.012 0.000 0.941 73 R CB 0.017 30.321 30.300 0.007 0.000 0.998 73 R HN 0.681 nan 8.270 nan 0.000 0.452 74 Y N 6.354 126.621 120.300 -0.055 0.000 2.350 74 Y HA 0.277 4.828 4.550 0.001 0.000 0.340 74 Y C -1.685 174.161 175.900 -0.090 0.000 1.006 74 Y CA -2.234 55.814 58.100 -0.087 0.000 1.166 74 Y CB 1.222 39.624 38.460 -0.097 0.000 1.168 74 Y HN 0.583 nan 8.280 nan 0.000 0.502 75 P HA -0.013 nan 4.420 nan 0.000 0.269 75 P C 0.297 177.582 177.300 -0.025 0.000 1.215 75 P CA 0.072 63.168 63.100 -0.006 0.000 0.780 75 P CB 0.902 32.605 31.700 0.005 0.000 0.898 76 D N 0.671 121.096 120.400 0.042 0.000 2.192 76 D HA -0.248 4.393 4.640 0.001 0.000 0.189 76 D C 1.619 177.922 176.300 0.005 0.000 1.007 76 D CA 1.746 55.767 54.000 0.034 0.000 0.859 76 D CB -0.715 40.126 40.800 0.068 0.000 0.936 76 D HN 0.639 nan 8.370 nan 0.000 0.447 77 H N -0.699 118.369 119.070 -0.003 0.000 2.521 77 H HA 0.069 4.627 4.556 0.004 0.000 0.286 77 H C 1.508 176.820 175.328 -0.028 0.000 1.034 77 H CA 0.642 56.682 56.048 -0.014 0.000 1.278 77 H CB -0.356 29.407 29.762 0.001 0.000 1.386 77 H HN 0.237 nan 8.280 nan 0.000 0.567 78 M N 0.051 119.344 119.600 -0.511 0.000 2.333 78 M HA 0.106 4.587 4.480 0.001 0.000 0.257 78 M C 1.676 177.853 176.300 -0.205 0.000 1.078 78 M CA -0.124 54.970 55.300 -0.344 0.000 1.005 78 M CB 0.587 32.988 32.600 -0.332 0.000 1.444 78 M HN -0.011 nan 8.290 nan 0.000 0.496 79 K N 1.380 121.668 120.400 -0.186 0.000 2.127 79 K HA -0.209 4.112 4.320 0.001 0.000 0.208 79 K C 1.504 177.932 176.600 -0.287 0.000 1.047 79 K CA 1.692 57.866 56.287 -0.187 0.000 0.927 79 K CB -0.004 32.422 32.500 -0.124 0.000 0.716 79 K HN 0.349 nan 8.250 nan 0.000 0.450 80 Q N -0.675 118.915 119.800 -0.351 0.000 2.515 80 Q HA -0.034 4.307 4.340 0.001 0.000 0.214 80 Q C 0.186 175.949 176.000 -0.395 0.000 0.971 80 Q CA 0.928 56.514 55.803 -0.361 0.000 0.952 80 Q CB -0.007 28.534 28.738 -0.328 0.000 0.999 80 Q HN 0.334 nan 8.270 nan 0.000 0.524 81 H N -0.346 118.590 119.070 -0.222 0.000 2.528 81 H HA 0.182 4.739 4.556 0.001 0.000 0.282 81 H C -0.424 174.674 175.328 -0.384 0.000 1.097 81 H CA -0.305 55.601 56.048 -0.236 0.000 1.121 81 H CB 0.499 30.090 29.762 -0.285 0.000 1.590 81 H HN 0.207 nan 8.280 nan 0.000 0.553 82 D N 0.844 120.927 120.400 -0.529 0.000 2.524 82 D HA -0.044 4.597 4.640 0.001 0.000 0.222 82 D C 1.073 177.155 176.300 -0.363 0.000 1.142 82 D CA -0.570 52.939 54.000 -0.818 0.000 0.973 82 D CB -0.424 39.720 40.800 -1.094 0.000 1.025 82 D HN 0.118 nan 8.370 nan 0.000 0.519 83 F N 2.920 122.604 119.950 -0.443 0.000 2.134 83 F HA -0.162 4.365 4.527 0.001 0.000 0.299 83 F C 1.194 176.758 175.800 -0.394 0.000 1.097 83 F CA 1.412 59.152 58.000 -0.434 0.000 1.264 83 F CB -0.223 38.443 39.000 -0.555 0.000 1.001 83 F HN 0.189 nan 8.300 nan 0.000 0.479 84 F N 1.139 121.010 119.950 -0.131 0.000 2.065 84 F HA -0.199 4.328 4.527 0.001 0.000 0.298 84 F C 2.400 178.057 175.800 -0.239 0.000 1.112 84 F CA 1.843 59.705 58.000 -0.230 0.000 1.212 84 F CB -0.896 38.067 39.000 -0.062 0.000 0.975 84 F HN -0.152 nan 8.300 nan 0.000 0.476 85 K N 0.038 120.363 120.400 -0.124 0.000 2.288 85 K HA -0.064 4.256 4.320 0.001 0.000 0.201 85 K C 1.650 178.197 176.600 -0.087 0.000 1.048 85 K CA 1.258 57.429 56.287 -0.193 0.000 0.956 85 K CB -0.312 31.995 32.500 -0.322 0.000 0.746 85 K HN 0.270 nan 8.250 nan 0.000 0.461 86 S N -0.345 115.224 115.700 -0.218 0.000 2.763 86 S HA 0.229 4.699 4.470 0.001 0.000 0.237 86 S C 1.014 175.479 174.600 -0.225 0.000 0.966 86 S CA -0.031 58.050 58.200 -0.197 0.000 1.017 86 S CB 0.507 63.574 63.200 -0.222 0.000 0.780 86 S HN 0.210 nan 8.310 nan 0.000 0.476 87 A N 0.450 123.174 122.820 -0.159 0.000 2.431 87 A HA 0.746 5.067 4.320 0.001 0.000 0.239 87 A C 0.241 177.844 177.584 0.032 0.000 1.230 87 A CA -0.285 51.679 52.037 -0.121 0.000 0.928 87 A CB 0.194 19.075 19.000 -0.198 0.000 1.006 87 A HN 0.584 nan 8.150 nan 0.000 0.520 88 M N -0.998 118.653 119.600 0.085 0.000 2.541 88 M HA 0.288 4.769 4.480 0.001 0.000 0.173 88 M C -2.675 173.709 176.300 0.141 0.000 0.907 88 M CA -1.357 54.069 55.300 0.209 0.000 0.745 88 M CB 0.945 33.732 32.600 0.312 0.000 2.672 88 M HN -0.081 nan 8.290 nan 0.000 0.385 89 P HA -0.247 nan 4.420 nan 0.000 0.222 89 P C 0.265 177.696 177.300 0.218 0.000 1.147 89 P CA 2.215 65.410 63.100 0.157 0.000 0.958 89 P CB 0.326 32.049 31.700 0.040 0.000 0.788 90 E N -2.445 117.828 120.200 0.122 0.000 2.340 90 E HA 0.355 4.706 4.350 0.001 0.000 0.198 90 E C 0.951 177.594 176.600 0.073 0.000 0.961 90 E CA 0.521 56.970 56.400 0.080 0.000 0.905 90 E CB 0.330 30.063 29.700 0.055 0.000 0.884 90 E HN 0.298 nan 8.360 nan 0.000 0.491 91 G N 0.172 109.021 108.800 0.082 0.000 2.566 91 G HA2 -0.134 3.827 3.960 0.001 0.000 0.599 91 G HA3 -0.134 3.827 3.960 0.001 0.000 0.599 91 G C -1.252 173.710 174.900 0.104 0.000 1.292 91 G CA -0.524 44.590 45.100 0.023 0.000 0.922 91 G HN 0.184 nan 8.290 nan 0.000 0.514 92 Y N -2.674 117.691 120.300 0.108 0.000 2.545 92 Y HA 0.778 5.329 4.550 0.002 0.000 0.348 92 Y C 0.042 176.031 175.900 0.148 0.000 1.002 92 Y CA -1.673 56.522 58.100 0.158 0.000 1.039 92 Y CB 1.426 40.052 38.460 0.276 0.000 1.271 92 Y HN 0.609 nan 8.280 nan 0.000 0.467 93 V N 2.934 123.036 119.914 0.314 0.000 2.461 93 V HA 0.231 4.351 4.120 0.001 0.000 0.275 93 V C -0.328 175.968 176.094 0.336 0.000 1.047 93 V CA -0.357 62.084 62.300 0.234 0.000 0.955 93 V CB 1.105 33.020 31.823 0.153 0.000 0.988 93 V HN 0.860 nan 8.190 nan 0.000 0.471 94 Q N 4.233 124.218 119.800 0.307 0.000 2.333 94 Q HA 0.497 4.838 4.340 0.001 0.000 0.265 94 Q C -0.820 175.282 176.000 0.169 0.000 0.989 94 Q CA -0.469 55.511 55.803 0.295 0.000 0.842 94 Q CB 1.438 30.409 28.738 0.388 0.000 1.262 94 Q HN 0.797 nan 8.270 nan 0.000 0.451 95 E N 3.056 123.323 120.200 0.111 0.000 2.256 95 E HA 0.571 4.922 4.350 0.001 0.000 0.267 95 E C -1.078 175.543 176.600 0.035 0.000 0.892 95 E CA -0.846 55.598 56.400 0.073 0.000 0.775 95 E CB 2.119 31.854 29.700 0.059 0.000 1.207 95 E HN 0.428 nan 8.360 nan 0.000 0.420 96 R N 0.752 121.285 120.500 0.055 0.000 2.740 96 R HA 0.480 4.821 4.340 0.001 0.000 0.273 96 R C -1.225 175.111 176.300 0.060 0.000 0.998 96 R CA -0.774 55.347 56.100 0.035 0.000 0.900 96 R CB 2.513 32.848 30.300 0.059 0.000 1.223 96 R HN 0.417 nan 8.270 nan 0.000 0.466 97 T N 3.017 117.610 114.554 0.065 0.000 2.792 97 T HA 0.509 4.859 4.350 0.001 0.000 0.280 97 T C -0.017 174.601 174.700 -0.137 0.000 0.990 97 T CA -0.489 61.627 62.100 0.026 0.000 0.960 97 T CB 0.837 69.751 68.868 0.076 0.000 0.939 97 T HN 0.305 nan 8.240 nan 0.000 0.439 98 I N 3.345 123.776 120.570 -0.232 0.000 2.355 98 I HA 0.353 4.524 4.170 0.001 0.000 0.288 98 I C 0.076 175.869 176.117 -0.540 0.000 0.999 98 I CA -0.757 60.201 61.300 -0.571 0.000 1.163 98 I CB 1.427 38.983 38.000 -0.740 0.000 1.316 98 I HN 0.563 nan 8.210 nan 0.000 0.454 99 S N 5.840 121.227 115.700 -0.522 0.000 2.474 99 S HA 0.569 5.040 4.470 0.001 0.000 0.321 99 S C -0.601 173.743 174.600 -0.426 0.000 1.080 99 S CA -0.681 57.285 58.200 -0.390 0.000 1.106 99 S CB 0.513 63.579 63.200 -0.224 0.000 0.984 99 S HN 0.303 nan 8.310 nan 0.000 0.464 100 F N 2.856 122.684 119.950 -0.202 0.000 2.445 100 F HA 0.346 4.873 4.527 0.002 0.000 0.359 100 F C 1.812 177.531 175.800 -0.134 0.000 1.101 100 F CA -0.579 57.339 58.000 -0.138 0.000 1.177 100 F CB 0.799 39.735 39.000 -0.108 0.000 1.110 100 F HN 0.667 nan 8.300 nan 0.000 0.522 101 K N 1.721 122.151 120.400 0.050 0.000 2.015 101 K HA -0.228 4.093 4.320 0.001 0.000 0.220 101 K C 0.277 176.867 176.600 -0.017 0.000 1.055 101 K CA 2.067 58.350 56.287 -0.007 0.000 0.951 101 K CB -0.005 32.495 32.500 -0.000 0.000 0.725 101 K HN 0.616 nan 8.250 nan 0.000 0.449 102 D N 0.908 121.309 120.400 0.001 0.000 3.058 102 D HA 0.154 4.794 4.640 0.001 0.000 0.272 102 D C -0.541 175.729 176.300 -0.049 0.000 1.350 102 D CA 0.097 54.082 54.000 -0.025 0.000 0.863 102 D CB 0.521 41.312 40.800 -0.015 0.000 1.064 102 D HN 0.210 nan 8.370 nan 0.000 0.488 103 D N -1.281 119.064 120.400 -0.091 0.000 3.145 103 D HA 0.294 4.935 4.640 0.001 0.000 0.345 103 D C 0.177 176.222 176.300 -0.424 0.000 1.391 103 D CA -0.499 53.386 54.000 -0.193 0.000 0.930 103 D CB 1.078 41.813 40.800 -0.108 0.000 1.451 103 D HN 0.111 nan 8.370 nan 0.000 0.555 104 G N -0.303 107.838 108.800 -1.099 0.000 2.588 104 G HA2 0.522 4.483 3.960 0.001 0.000 0.278 104 G HA3 0.522 4.483 3.960 0.001 0.000 0.278 104 G C -0.507 173.877 174.900 -0.860 0.000 1.307 104 G CA -0.226 43.955 45.100 -1.532 0.000 1.016 104 G HN 0.530 nan 8.290 nan 0.000 0.503 105 K N -1.114 119.059 120.400 -0.379 0.000 2.259 105 K HA 0.528 4.849 4.320 0.001 0.000 0.252 105 K C -1.683 175.175 176.600 0.430 0.000 0.936 105 K CA -0.925 55.373 56.287 0.017 0.000 0.810 105 K CB 1.834 34.324 32.500 -0.018 0.000 1.143 105 K HN 0.317 nan 8.250 nan 0.000 0.427 106 Y N 1.232 121.725 120.300 0.321 0.000 2.361 106 Y HA 0.391 4.942 4.550 0.001 0.000 0.332 106 Y C -0.152 175.810 175.900 0.103 0.000 1.101 106 Y CA -1.293 56.960 58.100 0.254 0.000 1.137 106 Y CB 1.746 40.357 38.460 0.252 0.000 1.207 106 Y HN 0.492 nan 8.280 nan 0.000 0.463 107 K N 1.513 122.066 120.400 0.254 0.000 2.292 107 K HA 0.593 4.914 4.320 0.001 0.000 0.257 107 K C -0.676 175.990 176.600 0.110 0.000 0.940 107 K CA -0.704 55.670 56.287 0.144 0.000 0.811 107 K CB 1.798 34.362 32.500 0.106 0.000 1.120 107 K HN 0.763 nan 8.250 nan 0.000 0.428 108 T N -0.193 114.419 114.554 0.096 0.000 2.893 108 T HA 0.562 4.913 4.350 0.001 0.000 0.291 108 T C -0.754 173.988 174.700 0.071 0.000 1.028 108 T CA -1.033 61.111 62.100 0.074 0.000 0.995 108 T CB 1.956 70.878 68.868 0.089 0.000 1.051 108 T HN 0.590 nan 8.240 nan 0.000 0.470 109 R N 0.905 121.440 120.500 0.060 0.000 2.621 109 R HA 0.727 5.068 4.340 0.001 0.000 0.284 109 R C -1.925 174.413 176.300 0.064 0.000 0.998 109 R CA -0.775 55.365 56.100 0.066 0.000 0.895 109 R CB 1.825 32.157 30.300 0.054 0.000 1.195 109 R HN 1.034 nan 8.270 nan 0.000 0.450 110 A N 3.697 126.566 122.820 0.082 0.000 2.408 110 A HA 0.487 4.808 4.320 0.001 0.000 0.295 110 A C -1.311 176.308 177.584 0.058 0.000 1.040 110 A CA -0.608 51.472 52.037 0.073 0.000 0.707 110 A CB 1.895 20.953 19.000 0.096 0.000 1.235 110 A HN 0.399 nan 8.150 nan 0.000 0.418 111 V N 2.506 122.435 119.914 0.025 0.000 2.407 111 V HA 0.454 4.575 4.120 0.001 0.000 0.278 111 V C -0.298 175.757 176.094 -0.066 0.000 1.037 111 V CA -0.309 61.987 62.300 -0.006 0.000 0.900 111 V CB 1.340 33.165 31.823 0.003 0.000 0.983 111 V HN 0.628 nan 8.190 nan 0.000 0.459 112 V N 6.507 126.313 119.914 -0.179 0.000 2.340 112 V HA 0.536 4.657 4.120 0.001 0.000 0.277 112 V C -0.139 175.747 176.094 -0.346 0.000 1.017 112 V CA -0.636 61.474 62.300 -0.316 0.000 0.820 112 V CB 1.007 32.474 31.823 -0.593 0.000 1.028 112 V HN 1.061 nan 8.190 nan 0.000 0.436 113 K N 2.754 123.034 120.400 -0.200 0.000 2.499 113 K HA 0.727 5.048 4.320 0.001 0.000 0.277 113 K C -1.348 175.176 176.600 -0.126 0.000 1.025 113 K CA -0.961 55.262 56.287 -0.106 0.000 0.900 113 K CB 1.710 34.197 32.500 -0.021 0.000 1.494 113 K HN 0.110 nan 8.250 nan 0.000 0.442 114 F N 1.310 121.248 119.950 -0.020 0.000 2.396 114 F HA 0.250 4.778 4.527 0.001 0.000 0.343 114 F C -0.008 175.782 175.800 -0.017 0.000 1.104 114 F CA 0.092 58.078 58.000 -0.022 0.000 1.161 114 F CB 1.464 40.437 39.000 -0.045 0.000 1.146 114 F HN 0.452 nan 8.300 nan 0.000 0.522 115 E N 2.460 122.757 120.200 0.163 0.000 2.183 115 E HA 0.441 4.792 4.350 0.001 0.000 0.250 115 E C 0.542 177.209 176.600 0.113 0.000 0.901 115 E CA -0.267 56.195 56.400 0.103 0.000 0.741 115 E CB 1.115 30.845 29.700 0.050 0.000 1.182 115 E HN 0.857 nan 8.360 nan 0.000 0.425 116 G N 3.622 112.481 108.800 0.098 0.000 2.566 116 G HA2 -0.457 3.504 3.960 0.001 0.000 0.280 116 G HA3 -0.457 3.504 3.960 0.001 0.000 0.280 116 G C 0.772 175.738 174.900 0.109 0.000 1.225 116 G CA 0.453 45.593 45.100 0.067 0.000 0.966 116 G HN 0.658 nan 8.290 nan 0.000 0.560 117 D N 0.430 120.876 120.400 0.076 0.000 2.244 117 D HA -0.005 4.636 4.640 0.001 0.000 0.197 117 D C 1.415 177.865 176.300 0.249 0.000 1.006 117 D CA 1.958 56.020 54.000 0.103 0.000 0.888 117 D CB -0.036 40.800 40.800 0.059 0.000 0.912 117 D HN 0.497 nan 8.370 nan 0.000 0.452 118 T N 0.268 114.965 114.554 0.237 0.000 2.829 118 T HA 0.321 4.672 4.350 0.001 0.000 0.280 118 T C -0.475 174.214 174.700 -0.018 0.000 0.999 118 T CA -0.822 61.353 62.100 0.125 0.000 0.983 118 T CB 2.007 70.903 68.868 0.047 0.000 0.968 118 T HN -0.090 nan 8.240 nan 0.000 0.446 119 L N 4.794 125.866 121.223 -0.252 0.000 2.278 119 L HA 0.526 4.867 4.340 0.001 0.000 0.287 119 L C -0.967 175.794 176.870 -0.181 0.000 1.072 119 L CA -0.187 54.345 54.840 -0.514 0.000 0.819 119 L CB 0.328 42.069 42.059 -0.529 0.000 1.176 119 L HN 0.418 nan 8.230 nan 0.000 0.435 120 V N 5.366 125.185 119.914 -0.158 0.000 2.513 120 V HA 0.402 4.523 4.120 0.001 0.000 0.299 120 V C -0.093 175.971 176.094 -0.050 0.000 1.035 120 V CA -0.851 61.412 62.300 -0.062 0.000 0.889 120 V CB 1.932 33.734 31.823 -0.034 0.000 0.988 120 V HN 0.785 nan 8.190 nan 0.000 0.440 121 N N 3.735 122.437 118.700 0.003 0.000 2.524 121 N HA 0.367 5.107 4.740 0.001 0.000 0.261 121 N C -0.736 174.803 175.510 0.049 0.000 0.998 121 N CA -0.439 52.627 53.050 0.028 0.000 0.915 121 N CB 1.062 39.597 38.487 0.080 0.000 1.187 121 N HN 0.630 nan 8.380 nan 0.000 0.507 122 R N 3.752 124.270 120.500 0.030 0.000 2.310 122 R HA 0.533 4.874 4.340 0.001 0.000 0.324 122 R C -0.723 175.597 176.300 0.034 0.000 0.955 122 R CA -0.534 55.586 56.100 0.033 0.000 0.830 122 R CB 0.683 30.994 30.300 0.018 0.000 1.154 122 R HN 0.535 nan 8.270 nan 0.000 0.458 123 I N 2.038 122.630 120.570 0.035 0.000 2.465 123 I HA 0.304 4.475 4.170 0.001 0.000 0.291 123 I C -0.241 175.870 176.117 -0.010 0.000 1.014 123 I CA -0.691 60.624 61.300 0.025 0.000 1.093 123 I CB 2.237 40.260 38.000 0.039 0.000 1.267 123 I HN 0.392 nan 8.210 nan 0.000 0.431 124 E N 5.255 125.447 120.200 -0.014 0.000 2.197 124 E HA 0.532 4.883 4.350 0.001 0.000 0.281 124 E C -1.361 175.208 176.600 -0.051 0.000 0.995 124 E CA -0.728 55.645 56.400 -0.045 0.000 0.808 124 E CB 1.771 31.457 29.700 -0.023 0.000 1.093 124 E HN 0.326 nan 8.360 nan 0.000 0.394 125 L N 3.414 124.570 121.223 -0.113 0.000 2.436 125 L HA 0.538 4.878 4.340 0.001 0.000 0.268 125 L C -1.640 175.144 176.870 -0.145 0.000 0.974 125 L CA -0.762 54.006 54.840 -0.121 0.000 0.826 125 L CB 1.519 43.471 42.059 -0.178 0.000 1.291 125 L HN 0.410 nan 8.230 nan 0.000 0.406 126 K N 3.139 123.510 120.400 -0.049 0.000 2.426 126 K HA 0.856 5.176 4.320 0.001 0.000 0.254 126 K C -0.695 175.984 176.600 0.132 0.000 0.936 126 K CA -0.384 55.903 56.287 0.001 0.000 0.801 126 K CB 1.742 34.253 32.500 0.018 0.000 1.139 126 K HN 0.971 nan 8.250 nan 0.000 0.424 127 G N 1.882 110.794 108.800 0.186 0.000 2.415 127 G HA2 0.571 4.532 3.960 0.001 0.000 0.327 127 G HA3 0.571 4.532 3.960 0.001 0.000 0.327 127 G C -0.940 174.221 174.900 0.436 0.000 1.182 127 G CA -0.604 44.787 45.100 0.485 0.000 0.924 127 G HN 0.649 nan 8.290 nan 0.000 0.470 128 T N -0.929 113.926 114.554 0.502 0.000 2.900 128 T HA 0.523 4.874 4.350 0.001 0.000 0.303 128 T C -0.358 174.429 174.700 0.146 0.000 1.142 128 T CA -0.547 61.722 62.100 0.282 0.000 1.007 128 T CB 2.079 71.030 68.868 0.139 0.000 1.156 128 T HN 0.600 nan 8.240 nan 0.000 0.490 129 D N -0.106 120.354 120.400 0.099 0.000 2.870 129 D HA -0.142 4.499 4.640 0.001 0.000 0.228 129 D C -0.792 175.433 176.300 -0.125 0.000 1.147 129 D CA 0.604 54.588 54.000 -0.027 0.000 0.757 129 D CB -1.429 39.317 40.800 -0.090 0.000 1.091 129 D HN 0.530 nan 8.370 nan 0.000 0.429 130 F N 1.023 120.983 119.950 0.017 0.000 2.412 130 F HA 0.209 4.737 4.527 0.001 0.000 0.348 130 F C 1.563 177.351 175.800 -0.020 0.000 1.102 130 F CA -0.186 57.806 58.000 -0.014 0.000 1.196 130 F CB 0.661 39.644 39.000 -0.028 0.000 1.144 130 F HN -0.368 nan 8.300 nan 0.000 0.541 131 K N 2.771 123.233 120.400 0.103 0.000 2.412 131 K HA 0.011 4.332 4.320 0.001 0.000 0.284 131 K C 0.973 177.615 176.600 0.071 0.000 1.046 131 K CA 0.120 56.442 56.287 0.059 0.000 0.999 131 K CB 0.460 32.972 32.500 0.019 0.000 0.941 131 K HN 0.657 nan 8.250 nan 0.000 0.474 132 E N 1.453 121.687 120.200 0.057 0.000 2.219 132 E HA -0.256 4.095 4.350 0.001 0.000 0.198 132 E C 0.988 177.598 176.600 0.016 0.000 0.998 132 E CA 1.078 57.503 56.400 0.042 0.000 0.818 132 E CB 0.136 29.860 29.700 0.040 0.000 0.741 132 E HN 0.525 nan 8.360 nan 0.000 0.477 133 D N -0.022 120.388 120.400 0.016 0.000 2.305 133 D HA -0.003 4.638 4.640 0.001 0.000 0.206 133 D C 0.963 177.262 176.300 -0.001 0.000 0.974 133 D CA 0.297 54.301 54.000 0.006 0.000 0.871 133 D CB 0.076 40.880 40.800 0.007 0.000 0.947 133 D HN 0.093 nan 8.370 nan 0.000 0.516 134 G N -0.009 108.792 108.800 0.001 0.000 2.570 134 G HA2 -0.072 3.889 3.960 0.001 0.000 0.276 134 G HA3 -0.072 3.889 3.960 0.001 0.000 0.276 134 G C 0.990 175.870 174.900 -0.033 0.000 1.346 134 G CA -0.308 44.789 45.100 -0.006 0.000 1.034 134 G HN 0.068 nan 8.290 nan 0.000 0.512 135 N N -1.000 117.676 118.700 -0.039 0.000 2.396 135 N HA -0.052 4.689 4.740 0.001 0.000 0.180 135 N C 1.977 177.400 175.510 -0.145 0.000 1.028 135 N CA 0.465 53.478 53.050 -0.062 0.000 0.893 135 N CB -0.050 38.419 38.487 -0.031 0.000 0.967 135 N HN 0.327 nan 8.380 nan 0.000 0.440 136 I N 0.708 121.157 120.570 -0.202 0.000 2.315 136 I HA -0.068 4.103 4.170 0.001 0.000 0.233 136 I C 2.175 178.027 176.117 -0.442 0.000 1.067 136 I CA 0.634 61.715 61.300 -0.364 0.000 1.376 136 I CB -0.750 36.966 38.000 -0.474 0.000 1.143 136 I HN -0.054 nan 8.210 nan 0.000 0.421 137 L N 0.361 121.383 121.223 -0.335 0.000 2.131 137 L HA -0.117 4.224 4.340 0.001 0.000 0.210 137 L C 2.190 178.883 176.870 -0.296 0.000 1.092 137 L CA 1.374 56.011 54.840 -0.338 0.000 0.759 137 L CB -1.140 40.837 42.059 -0.136 0.000 0.903 137 L HN 0.456 nan 8.230 nan 0.000 0.435 138 G N -2.705 105.989 108.800 -0.176 0.000 2.920 138 G HA2 -0.105 3.856 3.960 0.001 0.000 0.208 138 G HA3 -0.105 3.856 3.960 0.001 0.000 0.208 138 G C 0.308 175.199 174.900 -0.015 0.000 1.159 138 G CA -0.250 44.804 45.100 -0.076 0.000 0.784 138 G HN 0.520 nan 8.290 nan 0.000 0.535 139 H N -0.645 118.368 119.070 -0.095 0.000 2.592 139 H HA -0.127 4.430 4.556 0.001 0.000 0.323 139 H C 0.739 176.037 175.328 -0.050 0.000 1.117 139 H CA 1.174 57.169 56.048 -0.089 0.000 1.120 139 H CB -1.373 28.334 29.762 -0.093 0.000 1.561 139 H HN 0.405 nan 8.280 nan 0.000 0.409 140 K N 0.107 120.527 120.400 0.033 0.000 2.373 140 K HA 0.303 4.624 4.320 0.001 0.000 0.202 140 K C 1.240 177.864 176.600 0.041 0.000 1.025 140 K CA -0.093 56.215 56.287 0.036 0.000 1.115 140 K CB 0.871 33.380 32.500 0.017 0.000 0.858 140 K HN 0.267 nan 8.250 nan 0.000 0.525 141 L N 1.778 123.026 121.223 0.041 0.000 2.350 141 L HA 0.325 4.666 4.340 0.001 0.000 0.275 141 L C 0.607 177.541 176.870 0.106 0.000 1.099 141 L CA -0.478 54.394 54.840 0.053 0.000 0.808 141 L CB 0.845 42.899 42.059 -0.009 0.000 1.149 141 L HN 0.230 nan 8.230 nan 0.000 0.442 142 E N 0.798 121.068 120.200 0.116 0.000 2.371 142 E HA 0.026 4.376 4.350 0.001 0.000 0.257 142 E C -1.099 175.629 176.600 0.214 0.000 1.134 142 E CA -0.412 56.078 56.400 0.150 0.000 0.919 142 E CB 0.793 30.565 29.700 0.120 0.000 1.025 142 E HN 0.356 nan 8.360 nan 0.000 0.438 143 Y N 3.595 123.955 120.300 0.100 0.000 2.736 143 Y HA 0.134 4.685 4.550 0.002 0.000 0.339 143 Y C -0.912 175.071 175.900 0.139 0.000 1.301 143 Y CA -0.308 57.865 58.100 0.121 0.000 1.676 143 Y CB -0.871 37.638 38.460 0.081 0.000 1.725 143 Y HN 0.515 nan 8.280 nan 0.000 0.466 144 N N 1.065 119.763 118.700 -0.004 0.000 3.339 144 N HA 0.397 5.137 4.740 0.001 0.000 0.275 144 N C -2.303 173.341 175.510 0.225 0.000 1.514 144 N CA -0.898 52.177 53.050 0.041 0.000 0.879 144 N CB 1.021 39.555 38.487 0.078 0.000 1.557 144 N HN 0.073 nan 8.380 nan 0.000 0.524 145 F N -0.095 119.874 119.950 0.032 0.000 2.604 145 F HA 0.496 5.023 4.527 0.001 0.000 0.316 145 F C -0.707 175.119 175.800 0.044 0.000 1.136 145 F CA -0.596 57.462 58.000 0.096 0.000 0.989 145 F CB 1.787 40.852 39.000 0.108 0.000 1.258 145 F HN 0.398 nan 8.300 nan 0.000 0.451 146 N N 1.408 120.051 118.700 -0.094 0.000 2.379 146 N HA 0.192 4.932 4.740 0.001 0.000 0.260 146 N C -0.661 174.635 175.510 -0.357 0.000 1.254 146 N CA -0.223 52.714 53.050 -0.189 0.000 0.958 146 N CB 1.349 39.688 38.487 -0.246 0.000 1.208 146 N HN 0.448 nan 8.380 nan 0.000 0.532 147 S N -0.941 114.534 115.700 -0.374 0.000 2.562 147 S HA 0.352 4.823 4.470 0.001 0.000 0.275 147 S C -1.096 173.168 174.600 -0.560 0.000 1.281 147 S CA -0.382 57.632 58.200 -0.310 0.000 1.045 147 S CB -0.011 63.124 63.200 -0.108 0.000 0.962 147 S HN 0.472 nan 8.310 nan 0.000 0.503 148 H N 1.632 120.762 119.070 0.099 0.000 2.980 148 H HA 0.411 4.968 4.556 0.001 0.000 0.367 148 H C -0.970 174.347 175.328 -0.018 0.000 1.206 148 H CA -0.926 55.143 56.048 0.035 0.000 1.126 148 H CB 1.107 30.889 29.762 0.033 0.000 1.838 148 H HN 0.576 nan 8.280 nan 0.000 0.552 149 N N 0.551 119.257 118.700 0.010 0.000 2.408 149 N HA 0.402 5.143 4.740 0.001 0.000 0.280 149 N C -1.219 174.028 175.510 -0.438 0.000 1.002 149 N CA -0.693 52.201 53.050 -0.260 0.000 0.907 149 N CB 2.218 40.297 38.487 -0.680 0.000 1.161 149 N HN 0.122 nan 8.380 nan 0.000 0.488 150 V N 3.390 123.011 119.914 -0.489 0.000 2.348 150 V HA 0.168 4.289 4.120 0.001 0.000 0.270 150 V C -0.735 175.152 176.094 -0.346 0.000 1.037 150 V CA -0.494 61.447 62.300 -0.598 0.000 0.872 150 V CB -0.692 30.702 31.823 -0.716 0.000 1.002 150 V HN 0.574 nan 8.190 nan 0.000 0.464 151 Y N 5.273 125.587 120.300 0.023 0.000 2.404 151 Y HA 0.537 5.088 4.550 0.001 0.000 0.344 151 Y C 0.306 176.200 175.900 -0.010 0.000 0.995 151 Y CA -0.321 57.803 58.100 0.041 0.000 1.201 151 Y CB 0.752 39.242 38.460 0.049 0.000 1.151 151 Y HN 0.464 nan 8.280 nan 0.000 0.517 152 I N 2.396 122.951 120.570 -0.025 0.000 2.460 152 I HA 0.481 4.652 4.170 0.001 0.000 0.298 152 I C 0.073 176.141 176.117 -0.081 0.000 0.989 152 I CA -0.301 60.931 61.300 -0.114 0.000 1.173 152 I CB 2.040 39.848 38.000 -0.320 0.000 1.338 152 I HN 0.538 nan 8.210 nan 0.000 0.456 153 T N 4.222 118.742 114.554 -0.057 0.000 2.956 153 T HA 0.640 4.990 4.350 0.001 0.000 0.312 153 T C -0.767 173.889 174.700 -0.072 0.000 1.151 153 T CA -0.501 61.580 62.100 -0.032 0.000 1.024 153 T CB 1.189 70.061 68.868 0.007 0.000 1.140 153 T HN 0.670 nan 8.240 nan 0.000 0.473 154 A N 2.674 125.461 122.820 -0.055 0.000 2.531 154 A HA 0.573 4.894 4.320 0.001 0.000 0.236 154 A C 0.843 178.385 177.584 -0.070 0.000 1.062 154 A CA 0.747 52.738 52.037 -0.076 0.000 0.760 154 A CB -0.356 18.625 19.000 -0.033 0.000 0.995 154 A HN 1.237 nan 8.150 nan 0.000 0.501 155 T N 1.335 115.831 114.554 -0.097 0.000 3.327 155 T HA 0.626 4.977 4.350 0.001 0.000 0.373 155 T C 0.583 175.257 174.700 -0.043 0.000 1.589 155 T CA 0.392 62.454 62.100 -0.063 0.000 1.497 155 T CB -0.260 68.560 68.868 -0.080 0.000 1.032 155 T HN 1.436 nan 8.240 nan 0.000 0.640 156 R N 0.101 120.589 120.500 -0.020 0.000 0.000 156 R HA 0.719 5.060 4.340 0.001 0.000 0.000 156 R C 1.632 177.935 176.300 0.005 0.000 0.000 156 R CA 0.602 56.700 56.100 -0.003 0.000 0.000 156 R CB -0.898 29.405 30.300 0.004 0.000 0.000 156 R HN 0.975 nan 8.270 nan 0.000 0.000 157 G N -0.845 107.964 108.800 0.013 0.000 2.648 157 G HA2 0.090 4.051 3.960 0.001 0.000 0.217 157 G HA3 0.090 4.051 3.960 0.001 0.000 0.217 157 G C 1.129 176.038 174.900 0.016 0.000 1.386 157 G CA 1.050 46.160 45.100 0.018 0.000 0.920 157 G HN 0.884 nan 8.290 nan 0.000 0.540 181 Q N 0.512 120.328 119.800 0.026 0.000 3.159 181 Q HA 0.500 4.841 4.340 0.001 0.000 0.197 181 Q C 0.533 176.553 176.000 0.034 0.000 1.171 181 Q CA 1.771 57.590 55.803 0.027 0.000 1.232 181 Q CB -0.566 28.187 28.738 0.026 0.000 1.363 181 Q HN 1.572 nan 8.270 nan 0.000 0.699 182 K N -0.236 120.186 120.400 0.037 0.000 6.806 182 K HA -0.106 4.215 4.320 0.001 0.000 0.764 182 K C -1.295 175.336 176.600 0.051 0.000 2.469 182 K CA 0.543 56.859 56.287 0.050 0.000 1.793 182 K CB -0.675 31.862 32.500 0.061 0.000 2.301 182 K HN 0.928 nan 8.250 nan 0.000 0.246 183 N N 2.299 121.035 118.700 0.060 0.000 2.452 183 N HA 0.272 5.012 4.740 0.001 0.000 0.266 183 N C 0.382 175.931 175.510 0.065 0.000 1.175 183 N CA 0.861 53.943 53.050 0.053 0.000 0.945 183 N CB 1.421 39.947 38.487 0.065 0.000 1.063 183 N HN 0.629 nan 8.380 nan 0.000 0.472 184 G N 0.490 109.261 108.800 -0.049 0.000 3.086 184 G HA2 0.701 4.662 3.960 0.001 0.000 0.282 184 G HA3 0.701 4.662 3.960 0.001 0.000 0.282 184 G C -1.106 173.521 174.900 -0.455 0.000 1.343 184 G CA -0.294 44.660 45.100 -0.244 0.000 0.895 184 G HN 0.371 nan 8.290 nan 0.000 0.557 185 I N -0.063 120.107 120.570 -0.666 0.000 2.569 185 I HA 0.682 4.853 4.170 0.001 0.000 0.296 185 I C 0.384 176.306 176.117 -0.325 0.000 1.028 185 I CA -0.441 60.509 61.300 -0.583 0.000 1.082 185 I CB 1.905 39.308 38.000 -0.996 0.000 1.264 185 I HN 0.780 nan 8.210 nan 0.000 0.429 186 K N 4.039 124.320 120.400 -0.199 0.000 2.267 186 K HA 1.032 5.353 4.320 0.001 0.000 0.246 186 K C -1.076 175.487 176.600 -0.060 0.000 0.954 186 K CA -0.219 55.990 56.287 -0.130 0.000 0.824 186 K CB 1.819 34.291 32.500 -0.046 0.000 1.167 186 K HN 1.037 nan 8.250 nan 0.000 0.431 187 A N 1.345 124.152 122.820 -0.021 0.000 2.594 187 A HA 0.783 5.104 4.320 0.001 0.000 0.295 187 A C -1.535 176.181 177.584 0.219 0.000 1.071 187 A CA -0.784 51.325 52.037 0.119 0.000 0.685 187 A CB 1.450 20.544 19.000 0.157 0.000 1.285 187 A HN 0.641 nan 8.150 nan 0.000 0.405 188 N N 0.514 119.424 118.700 0.350 0.000 2.371 188 N HA 0.779 5.520 4.740 0.001 0.000 0.291 188 N C -1.514 174.322 175.510 0.545 0.000 1.053 188 N CA 0.041 53.301 53.050 0.349 0.000 0.870 188 N CB 2.169 40.797 38.487 0.234 0.000 1.503 188 N HN 0.736 nan 8.380 nan 0.000 0.485 189 F N -1.678 118.336 119.950 0.106 0.000 2.741 189 F HA 0.529 5.057 4.527 0.002 0.000 0.311 189 F C -1.018 174.785 175.800 0.005 0.000 1.149 189 F CA -0.889 57.146 58.000 0.060 0.000 0.930 189 F CB 1.379 40.371 39.000 -0.013 0.000 1.312 189 F HN -0.016 nan 8.300 nan 0.000 0.450 190 T N 2.207 116.796 114.554 0.058 0.000 2.772 190 T HA 0.526 4.877 4.350 0.001 0.000 0.288 190 T C -0.555 174.037 174.700 -0.179 0.000 0.994 190 T CA -0.567 61.489 62.100 -0.075 0.000 0.951 190 T CB 1.457 70.308 68.868 -0.027 0.000 0.933 190 T HN 0.579 nan 8.240 nan 0.000 0.447 191 V N 4.718 124.424 119.914 -0.346 0.000 2.686 191 V HA 0.312 4.433 4.120 0.001 0.000 0.295 191 V C 0.511 176.372 176.094 -0.389 0.000 1.055 191 V CA -0.377 61.542 62.300 -0.635 0.000 1.050 191 V CB 0.773 32.191 31.823 -0.676 0.000 0.984 191 V HN 0.720 nan 8.190 nan 0.000 0.482 192 R N 4.061 124.430 120.500 -0.219 0.000 2.272 192 R HA 0.398 4.739 4.340 0.001 0.000 0.323 192 R C -0.925 175.257 176.300 -0.196 0.000 1.002 192 R CA -0.629 55.406 56.100 -0.109 0.000 0.900 192 R CB 0.619 30.937 30.300 0.030 0.000 1.151 192 R HN 0.686 nan 8.270 nan 0.000 0.507 193 H N 2.342 121.387 119.070 -0.041 0.000 2.782 193 H HA 0.105 4.662 4.556 0.002 0.000 0.285 193 H C -0.107 175.217 175.328 -0.008 0.000 1.093 193 H CA -0.564 55.452 56.048 -0.053 0.000 1.410 193 H CB 0.481 30.261 29.762 0.029 0.000 1.439 193 H HN 0.478 nan 8.280 nan 0.000 0.469 194 N N 1.876 120.635 118.700 0.098 0.000 2.412 194 N HA 0.039 4.780 4.740 0.001 0.000 0.258 194 N C -0.209 175.354 175.510 0.089 0.000 1.236 194 N CA -0.025 53.071 53.050 0.077 0.000 0.882 194 N CB 0.879 39.401 38.487 0.059 0.000 1.066 194 N HN 0.219 nan 8.380 nan 0.000 0.465 195 V N 1.319 121.276 119.914 0.070 0.000 2.612 195 V HA 0.274 4.395 4.120 0.001 0.000 0.301 195 V C 1.661 177.786 176.094 0.052 0.000 1.046 195 V CA -0.302 62.034 62.300 0.060 0.000 0.946 195 V CB 1.273 33.126 31.823 0.050 0.000 1.003 195 V HN 0.885 nan 8.190 nan 0.000 0.459 196 E N 1.995 122.224 120.200 0.049 0.000 2.273 196 E HA -0.254 4.097 4.350 0.001 0.000 0.198 196 E C 1.232 177.854 176.600 0.036 0.000 1.002 196 E CA 1.588 58.016 56.400 0.046 0.000 0.828 196 E CB -0.402 29.324 29.700 0.043 0.000 0.747 196 E HN 0.973 nan 8.360 nan 0.000 0.491 197 D N -2.671 117.749 120.400 0.032 0.000 2.363 197 D HA 0.293 4.934 4.640 0.001 0.000 0.214 197 D C 1.338 177.653 176.300 0.025 0.000 1.093 197 D CA 0.739 54.755 54.000 0.026 0.000 0.837 197 D CB 0.113 40.926 40.800 0.021 0.000 0.948 197 D HN 0.785 nan 8.370 nan 0.000 0.507 198 G N 0.378 109.196 108.800 0.029 0.000 2.176 198 G HA2 -0.268 3.693 3.960 0.001 0.000 0.232 198 G HA3 -0.268 3.693 3.960 0.001 0.000 0.232 198 G C 0.434 175.350 174.900 0.026 0.000 0.986 198 G CA 0.378 45.494 45.100 0.027 0.000 0.643 198 G HN 0.772 nan 8.290 nan 0.000 0.522 199 S N -1.138 114.579 115.700 0.028 0.000 2.694 199 S HA 0.826 5.297 4.470 0.001 0.000 0.278 199 S C 0.037 174.660 174.600 0.037 0.000 1.152 199 S CA -0.190 58.027 58.200 0.028 0.000 1.010 199 S CB 2.494 65.709 63.200 0.026 0.000 1.104 199 S HN 1.030 nan 8.310 nan 0.000 0.547 200 V N 1.531 121.468 119.914 0.038 0.000 2.680 200 V HA 0.524 4.644 4.120 0.001 0.000 0.309 200 V C -0.716 175.417 176.094 0.065 0.000 1.052 200 V CA -0.632 61.698 62.300 0.050 0.000 0.908 200 V CB 1.618 33.461 31.823 0.034 0.000 1.001 200 V HN 0.941 nan 8.190 nan 0.000 0.431 201 Q N 3.925 123.788 119.800 0.106 0.000 2.400 201 Q HA 0.534 4.875 4.340 0.001 0.000 0.255 201 Q C -1.181 174.906 176.000 0.146 0.000 1.008 201 Q CA -0.091 55.799 55.803 0.145 0.000 0.841 201 Q CB 1.045 29.905 28.738 0.203 0.000 1.220 201 Q HN 0.698 nan 8.270 nan 0.000 0.474 202 L N 2.624 123.896 121.223 0.083 0.000 2.397 202 L HA 0.656 4.997 4.340 0.001 0.000 0.271 202 L C -0.119 176.761 176.870 0.017 0.000 1.148 202 L CA -0.670 54.180 54.840 0.017 0.000 0.825 202 L CB 1.022 43.074 42.059 -0.013 0.000 1.117 202 L HN 0.768 nan 8.230 nan 0.000 0.456 203 A N 2.682 125.441 122.820 -0.101 0.000 2.410 203 A HA 0.413 4.734 4.320 0.001 0.000 0.289 203 A C -0.972 176.454 177.584 -0.263 0.000 1.200 203 A CA -0.779 51.077 52.037 -0.301 0.000 0.751 203 A CB 0.477 19.258 19.000 -0.365 0.000 1.161 203 A HN 0.635 nan 8.150 nan 0.000 0.459 204 D N 1.887 122.106 120.400 -0.301 0.000 2.308 204 D HA 0.315 4.956 4.640 0.001 0.000 0.251 204 D C -0.639 175.458 176.300 -0.338 0.000 1.127 204 D CA 0.733 54.599 54.000 -0.223 0.000 0.876 204 D CB 0.768 41.467 40.800 -0.168 0.000 1.176 204 D HN 0.565 nan 8.370 nan 0.000 0.446 205 H N 1.143 119.930 119.070 -0.471 0.000 2.511 205 H HA 0.235 4.792 4.556 0.002 0.000 0.328 205 H C -0.918 174.253 175.328 -0.263 0.000 1.044 205 H CA -0.567 55.157 56.048 -0.542 0.000 1.212 205 H CB 0.811 29.793 29.762 -1.300 0.000 1.428 205 H HN 0.317 nan 8.280 nan 0.000 0.483 206 Y N 2.676 122.886 120.300 -0.150 0.000 2.335 206 Y HA 0.402 4.953 4.550 0.001 0.000 0.338 206 Y C -0.824 175.082 175.900 0.010 0.000 0.977 206 Y CA -0.661 57.409 58.100 -0.050 0.000 1.114 206 Y CB 1.216 39.643 38.460 -0.054 0.000 1.182 206 Y HN 0.633 nan 8.280 nan 0.000 0.463 207 Q N 4.279 123.738 119.800 -0.568 0.000 2.413 207 Q HA 0.546 4.886 4.340 0.001 0.000 0.276 207 Q C -1.798 173.899 176.000 -0.504 0.000 1.099 207 Q CA -0.894 54.695 55.803 -0.357 0.000 0.814 207 Q CB 2.205 30.942 28.738 -0.001 0.000 1.379 207 Q HN 0.849 nan 8.270 nan 0.000 0.436 208 Q N 1.568 121.210 119.800 -0.264 0.000 2.345 208 Q HA 0.478 4.819 4.340 0.001 0.000 0.275 208 Q C -1.713 174.253 176.000 -0.056 0.000 1.063 208 Q CA -0.788 54.907 55.803 -0.179 0.000 0.819 208 Q CB 2.228 30.884 28.738 -0.137 0.000 1.356 208 Q HN 0.505 nan 8.270 nan 0.000 0.418 209 N N 0.649 119.283 118.700 -0.110 0.000 2.461 209 N HA 0.403 5.144 4.740 0.001 0.000 0.284 209 N C -1.694 173.814 175.510 -0.003 0.000 1.049 209 N CA -0.358 52.671 53.050 -0.035 0.000 0.889 209 N CB 2.135 40.516 38.487 -0.176 0.000 1.365 209 N HN 0.293 nan 8.380 nan 0.000 0.499 210 T N 2.741 117.404 114.554 0.183 0.000 2.794 210 T HA 0.492 4.843 4.350 0.001 0.000 0.280 210 T C -2.590 172.316 174.700 0.342 0.000 0.987 210 T CA -1.428 60.800 62.100 0.214 0.000 0.993 210 T CB 1.576 70.528 68.868 0.140 0.000 0.939 210 T HN 0.248 nan 8.240 nan 0.000 0.449 211 P HA 0.272 nan 4.420 nan 0.000 0.271 211 P C 0.496 177.894 177.300 0.163 0.000 1.216 211 P CA -0.242 63.005 63.100 0.245 0.000 0.771 211 P CB 0.974 32.771 31.700 0.162 0.000 0.864 212 I N 1.207 121.859 120.570 0.136 0.000 2.400 212 I HA -0.013 4.158 4.170 0.001 0.000 0.248 212 I C 1.775 177.933 176.117 0.069 0.000 1.109 212 I CA 0.856 62.212 61.300 0.094 0.000 1.425 212 I CB -0.634 37.412 38.000 0.077 0.000 1.094 212 I HN 0.423 nan 8.210 nan 0.000 0.425 213 G N 0.396 109.232 108.800 0.061 0.000 2.611 213 G HA2 0.039 4.000 3.960 0.001 0.000 0.273 213 G HA3 0.039 4.000 3.960 0.001 0.000 0.273 213 G C -0.089 174.836 174.900 0.042 0.000 1.305 213 G CA -0.082 45.044 45.100 0.043 0.000 1.010 213 G HN 0.180 nan 8.290 nan 0.000 0.509 214 D N -1.137 119.281 120.400 0.030 0.000 2.474 214 D HA 0.157 4.798 4.640 0.001 0.000 0.213 214 D C 1.404 177.716 176.300 0.021 0.000 1.120 214 D CA 0.089 54.106 54.000 0.029 0.000 0.836 214 D CB 0.325 41.140 40.800 0.025 0.000 1.019 214 D HN 0.483 nan 8.370 nan 0.000 0.507 215 G N 2.358 111.166 108.800 0.013 0.000 2.544 215 G HA2 0.334 4.295 3.960 0.001 0.000 0.242 215 G HA3 0.334 4.295 3.960 0.001 0.000 0.242 215 G C -2.003 172.898 174.900 0.001 0.000 1.247 215 G CA -0.661 44.441 45.100 0.004 0.000 0.840 215 G HN -0.090 nan 8.290 nan 0.000 0.578 216 P HA 0.156 nan 4.420 nan 0.000 0.265 216 P C 0.014 177.302 177.300 -0.019 0.000 1.187 216 P CA 0.042 63.140 63.100 -0.002 0.000 0.766 216 P CB 0.899 32.596 31.700 -0.006 0.000 0.820 217 V N 0.453 120.362 119.914 -0.008 0.000 2.864 217 V HA 0.444 4.565 4.120 0.001 0.000 0.314 217 V C -0.338 175.761 176.094 0.009 0.000 1.073 217 V CA -1.423 60.852 62.300 -0.041 0.000 0.956 217 V CB 1.765 33.560 31.823 -0.046 0.000 1.023 217 V HN 0.116 nan 8.190 nan 0.000 0.435 218 L N 3.574 124.786 121.223 -0.019 0.000 2.410 218 L HA 0.398 4.739 4.340 0.001 0.000 0.273 218 L C 0.051 176.986 176.870 0.108 0.000 1.144 218 L CA 0.206 55.056 54.840 0.016 0.000 0.863 218 L CB 0.183 42.213 42.059 -0.048 0.000 1.140 218 L HN 0.581 nan 8.230 nan 0.000 0.463 219 L N 6.840 128.113 121.223 0.083 0.000 2.264 219 L HA 0.477 4.818 4.340 0.001 0.000 0.289 219 L C -1.901 175.026 176.870 0.095 0.000 1.044 219 L CA -1.568 53.315 54.840 0.072 0.000 0.807 219 L CB 1.381 43.467 42.059 0.045 0.000 1.192 219 L HN 0.499 nan 8.230 nan 0.000 0.425 220 P HA 0.320 nan 4.420 nan 0.000 0.285 220 P C -1.204 176.081 177.300 -0.025 0.000 1.280 220 P CA -0.721 62.448 63.100 0.115 0.000 0.862 220 P CB 1.498 33.295 31.700 0.162 0.000 1.153 221 D N 0.043 120.274 120.400 -0.282 0.000 2.384 221 D HA 0.107 4.748 4.640 0.001 0.000 0.244 221 D C 0.266 176.543 176.300 -0.038 0.000 1.251 221 D CA 0.029 53.918 54.000 -0.185 0.000 0.961 221 D CB 0.057 40.710 40.800 -0.245 0.000 1.116 221 D HN 0.341 nan 8.370 nan 0.000 0.484 222 N N 0.978 119.692 118.700 0.022 0.000 2.483 222 N HA 0.094 4.834 4.740 0.001 0.000 0.264 222 N C 0.079 175.697 175.510 0.179 0.000 1.197 222 N CA 0.115 53.219 53.050 0.090 0.000 0.927 222 N CB 0.430 38.967 38.487 0.083 0.000 1.065 222 N HN 0.456 nan 8.380 nan 0.000 0.461 223 H N 0.162 119.276 119.070 0.074 0.000 2.905 223 H HA 0.322 4.879 4.556 0.001 0.000 0.280 223 H C -1.482 173.933 175.328 0.145 0.000 1.445 223 H CA -0.849 55.238 56.048 0.065 0.000 1.165 223 H CB 0.731 30.458 29.762 -0.058 0.000 1.857 223 H HN 0.572 nan 8.280 nan 0.000 0.567 224 Y N -0.477 119.774 120.300 -0.081 0.000 2.638 224 Y HA 0.714 5.265 4.550 0.001 0.000 0.339 224 Y C -1.654 174.144 175.900 -0.170 0.000 1.084 224 Y CA -1.509 56.416 58.100 -0.291 0.000 1.068 224 Y CB 1.431 39.537 38.460 -0.590 0.000 1.294 224 Y HN 0.512 nan 8.280 nan 0.000 0.480 225 L N 2.355 123.541 121.223 -0.060 0.000 2.329 225 L HA 0.579 4.920 4.340 0.001 0.000 0.279 225 L C -0.287 176.636 176.870 0.090 0.000 1.014 225 L CA -1.000 53.800 54.840 -0.067 0.000 0.814 225 L CB 2.056 44.120 42.059 0.007 0.000 1.257 225 L HN 0.810 nan 8.230 nan 0.000 0.424 226 S N 2.324 118.036 115.700 0.020 0.000 2.438 226 S HA 0.523 4.993 4.470 0.001 0.000 0.316 226 S C -1.046 173.560 174.600 0.010 0.000 1.084 226 S CA -0.349 57.916 58.200 0.109 0.000 1.107 226 S CB 0.259 63.528 63.200 0.116 0.000 0.981 226 S HN 0.335 nan 8.310 nan 0.000 0.466 227 Y N 3.104 123.407 120.300 0.005 0.000 2.342 227 Y HA 0.484 5.035 4.550 0.001 0.000 0.334 227 Y C 0.614 176.555 175.900 0.069 0.000 1.067 227 Y CA -0.400 57.723 58.100 0.038 0.000 1.128 227 Y CB 1.657 40.145 38.460 0.047 0.000 1.200 227 Y HN 0.587 nan 8.280 nan 0.000 0.464 228 Q N 1.814 121.743 119.800 0.214 0.000 2.356 228 Q HA 0.659 5.000 4.340 0.001 0.000 0.270 228 Q C -1.307 174.863 176.000 0.283 0.000 1.058 228 Q CA -0.950 54.981 55.803 0.214 0.000 0.802 228 Q CB 2.663 31.480 28.738 0.132 0.000 1.303 228 Q HN 0.586 nan 8.270 nan 0.000 0.444 229 T N 0.902 115.603 114.554 0.246 0.000 2.971 229 T HA 0.474 4.825 4.350 0.001 0.000 0.304 229 T C -0.920 173.873 174.700 0.155 0.000 1.038 229 T CA -0.514 61.694 62.100 0.180 0.000 1.007 229 T CB 1.560 70.478 68.868 0.082 0.000 1.055 229 T HN 0.276 nan 8.240 nan 0.000 0.451 230 V N 4.175 124.154 119.914 0.108 0.000 2.555 230 V HA 0.576 4.697 4.120 0.001 0.000 0.302 230 V C -0.505 175.586 176.094 -0.005 0.000 1.038 230 V CA -0.911 61.434 62.300 0.075 0.000 0.887 230 V CB 1.677 33.566 31.823 0.109 0.000 0.991 230 V HN 0.700 nan 8.190 nan 0.000 0.434 231 L N 4.410 125.587 121.223 -0.076 0.000 2.329 231 L HA 0.869 5.210 4.340 0.001 0.000 0.279 231 L C 0.179 177.021 176.870 -0.046 0.000 1.014 231 L CA -0.130 54.584 54.840 -0.210 0.000 0.814 231 L CB 1.839 43.489 42.059 -0.682 0.000 1.257 231 L HN 0.864 nan 8.230 nan 0.000 0.424 232 S N 1.477 117.250 115.700 0.121 0.000 2.819 232 S HA 0.698 5.169 4.470 0.001 0.000 0.299 232 S C -1.284 173.461 174.600 0.243 0.000 1.192 232 S CA -1.117 57.241 58.200 0.263 0.000 0.847 232 S CB 2.490 65.772 63.200 0.137 0.000 1.224 232 S HN 0.389 nan 8.310 nan 0.000 0.537 233 K N 0.864 121.359 120.400 0.159 0.000 2.328 233 K HA 0.497 4.818 4.320 0.001 0.000 0.246 233 K C -1.560 175.173 176.600 0.223 0.000 0.955 233 K CA -0.591 55.800 56.287 0.174 0.000 0.817 233 K CB 1.500 34.022 32.500 0.036 0.000 1.208 233 K HN 0.744 nan 8.250 nan 0.000 0.432 234 D N 3.419 124.023 120.400 0.340 0.000 2.325 234 D HA 0.107 4.748 4.640 0.001 0.000 0.251 234 D C -1.392 174.922 176.300 0.025 0.000 1.196 234 D CA -1.872 52.150 54.000 0.037 0.000 0.866 234 D CB 1.119 41.792 40.800 -0.212 0.000 1.101 234 D HN 0.104 nan 8.370 nan 0.000 0.476 235 P HA -0.073 nan 4.420 nan 0.000 0.228 235 P C 0.138 177.430 177.300 -0.014 0.000 1.151 235 P CA 0.881 63.989 63.100 0.014 0.000 0.770 235 P CB 0.370 32.076 31.700 0.010 0.000 0.786 236 N N -0.975 117.696 118.700 -0.048 0.000 2.220 236 N HA 0.011 4.752 4.740 0.001 0.000 0.195 236 N C 0.296 175.748 175.510 -0.097 0.000 1.123 236 N CA -0.179 52.836 53.050 -0.059 0.000 0.874 236 N CB 0.067 38.521 38.487 -0.055 0.000 0.995 236 N HN 0.004 nan 8.380 nan 0.000 0.498 237 E N 1.638 121.727 120.200 -0.185 0.000 2.217 237 E HA 0.088 4.439 4.350 0.001 0.000 0.279 237 E C 0.382 176.906 176.600 -0.128 0.000 1.068 237 E CA 0.264 56.495 56.400 -0.283 0.000 0.882 237 E CB 0.622 29.867 29.700 -0.757 0.000 1.039 237 E HN 0.038 nan 8.360 nan 0.000 0.418 238 K N 3.279 123.644 120.400 -0.057 0.000 2.076 238 K HA 0.076 4.396 4.320 0.001 0.000 0.204 238 K C 0.550 177.182 176.600 0.053 0.000 1.051 238 K CA 0.431 56.721 56.287 0.006 0.000 0.949 238 K CB 0.171 32.671 32.500 0.000 0.000 0.726 238 K HN 0.371 nan 8.250 nan 0.000 0.443 239 R N 1.853 122.384 120.500 0.053 0.000 2.827 239 R HA -0.012 4.329 4.340 0.001 0.000 0.269 239 R C -0.086 176.357 176.300 0.238 0.000 1.048 239 R CA -0.071 56.098 56.100 0.114 0.000 1.173 239 R CB -0.057 30.304 30.300 0.101 0.000 1.070 239 R HN 0.107 nan 8.270 nan 0.000 0.498 240 D N 1.620 122.168 120.400 0.247 0.000 2.371 240 D HA 0.055 4.696 4.640 0.001 0.000 0.256 240 D C -0.165 176.449 176.300 0.523 0.000 1.193 240 D CA 0.448 54.647 54.000 0.331 0.000 0.881 240 D CB 0.287 41.234 40.800 0.246 0.000 1.143 240 D HN 0.513 nan 8.370 nan 0.000 0.473 241 H N 1.625 120.826 119.070 0.219 0.000 2.960 241 H HA 0.510 5.067 4.556 0.001 0.000 0.323 241 H C -1.569 173.262 175.328 -0.828 0.000 1.326 241 H CA -1.163 54.799 56.048 -0.143 0.000 1.124 241 H CB 1.094 30.812 29.762 -0.073 0.000 1.853 241 H HN 0.409 nan 8.280 nan 0.000 0.536 242 M N 2.387 121.471 119.600 -0.860 0.000 2.224 242 M HA 0.362 4.843 4.480 0.001 0.000 0.281 242 M C -2.010 174.248 176.300 -0.071 0.000 1.025 242 M CA -0.799 54.118 55.300 -0.637 0.000 0.954 242 M CB 1.887 33.873 32.600 -1.023 0.000 1.639 242 M HN 0.373 nan 8.290 nan 0.000 0.461 243 V N 5.561 125.494 119.914 0.032 0.000 2.406 243 V HA 0.409 4.530 4.120 0.001 0.000 0.272 243 V C -0.506 175.609 176.094 0.036 0.000 1.043 243 V CA -0.590 61.740 62.300 0.050 0.000 0.915 243 V CB 1.135 32.996 31.823 0.064 0.000 0.988 243 V HN 0.752 nan 8.190 nan 0.000 0.466 244 L N 6.360 127.613 121.223 0.049 0.000 2.334 244 L HA 0.818 5.159 4.340 0.001 0.000 0.276 244 L C -0.965 175.891 176.870 -0.024 0.000 1.014 244 L CA -0.443 54.418 54.840 0.035 0.000 0.815 244 L CB 1.743 43.896 42.059 0.157 0.000 1.268 244 L HN 0.607 nan 8.230 nan 0.000 0.428 245 L N 3.616 124.811 121.223 -0.046 0.000 2.436 245 L HA 0.636 4.977 4.340 0.001 0.000 0.268 245 L C -1.310 175.478 176.870 -0.136 0.000 0.974 245 L CA -0.029 54.738 54.840 -0.120 0.000 0.826 245 L CB 2.084 44.104 42.059 -0.065 0.000 1.291 245 L HN 0.749 nan 8.230 nan 0.000 0.406 246 E N 4.003 124.027 120.200 -0.294 0.000 2.272 246 E HA 0.511 4.861 4.350 0.001 0.000 0.269 246 E C -1.800 174.508 176.600 -0.487 0.000 0.877 246 E CA -0.418 55.862 56.400 -0.201 0.000 0.755 246 E CB 2.113 31.776 29.700 -0.061 0.000 1.192 246 E HN 0.466 nan 8.360 nan 0.000 0.422 247 F N 1.817 121.717 119.950 -0.083 0.000 2.445 247 F HA 0.344 4.872 4.527 0.001 0.000 0.348 247 F C -0.483 175.165 175.800 -0.253 0.000 1.125 247 F CA -0.855 57.071 58.000 -0.124 0.000 0.983 247 F CB 1.388 40.345 39.000 -0.072 0.000 1.198 247 F HN 0.091 nan 8.300 nan 0.000 0.436 248 V N 2.410 122.193 119.914 -0.219 0.000 2.409 248 V HA 0.608 4.729 4.120 0.001 0.000 0.291 248 V C -0.265 175.675 176.094 -0.256 0.000 1.020 248 V CA -0.516 61.509 62.300 -0.458 0.000 0.848 248 V CB 1.688 33.108 31.823 -0.673 0.000 0.990 248 V HN 0.747 nan 8.190 nan 0.000 0.430 249 T N 3.749 118.161 114.554 -0.238 0.000 2.848 249 T HA 0.680 5.031 4.350 0.001 0.000 0.285 249 T C 0.095 174.614 174.700 -0.302 0.000 0.995 249 T CA -0.286 61.689 62.100 -0.208 0.000 0.970 249 T CB 1.750 70.546 68.868 -0.119 0.000 0.976 249 T HN 0.960 nan 8.240 nan 0.000 0.441 250 A N 2.400 124.953 122.820 -0.445 0.000 2.401 250 A HA 0.824 5.144 4.320 0.001 0.000 0.259 250 A C 0.298 177.611 177.584 -0.451 0.000 1.103 250 A CA -0.301 51.390 52.037 -0.576 0.000 0.789 250 A CB 0.034 18.342 19.000 -1.153 0.000 1.035 250 A HN 1.155 nan 8.150 nan 0.000 0.491 251 A N 0.446 122.914 122.820 -0.586 0.000 2.583 251 A HA 0.843 5.164 4.320 0.001 0.000 0.289 251 A C 0.560 177.791 177.584 -0.588 0.000 1.151 251 A CA -0.021 51.688 52.037 -0.548 0.000 0.695 251 A CB 0.683 19.342 19.000 -0.569 0.000 1.290 251 A HN 2.591 nan 8.150 nan 0.000 0.419 252 G N -1.344 107.328 108.800 -0.212 0.000 2.192 252 G HA2 0.139 4.100 3.960 0.001 0.000 0.193 252 G HA3 0.139 4.100 3.960 0.001 0.000 0.193 252 G C -0.042 174.928 174.900 0.118 0.000 0.999 252 G CA 0.503 45.624 45.100 0.035 0.000 0.659 252 G HN 2.251 nan 8.290 nan 0.000 0.503 253 I N -0.074 120.566 120.570 0.116 0.000 2.569 253 I HA 0.867 5.038 4.170 0.001 0.000 0.296 253 I C 0.880 177.150 176.117 0.255 0.000 1.028 253 I CA 0.303 61.704 61.300 0.170 0.000 1.082 253 I CB 1.864 39.961 38.000 0.162 0.000 1.264 253 I HN 0.176 nan 8.210 nan 0.000 0.429 254 T N 3.881 118.532 114.554 0.163 0.000 3.356 254 T HA 0.559 4.910 4.350 0.001 0.000 0.220 254 T C 0.450 175.122 174.700 -0.046 0.000 0.963 254 T CA 0.070 62.204 62.100 0.058 0.000 1.540 254 T CB -0.164 68.722 68.868 0.031 0.000 1.320 254 T HN 0.598 nan 8.240 nan 0.000 0.448 255 L N 0.000 121.220 121.223 -0.005 0.000 2.949 255 L HA 0.000 4.341 4.340 0.001 0.000 0.249 255 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 255 L CB 0.000 42.002 42.059 -0.094 0.000 0.961 255 L HN 0.000 nan 8.230 nan 0.000 0.502