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 3gfs_1_B DATA FIRST_RESID 3 DATA SEQUENCE MLVINGTPRK HGRTRIAASY IAALYHTDLI DLSEFVLPVF NGEAEQSELL DATA SEQUENCE KVQELKQRVT KADAIVLLSP EYHSGMSGAL KNALDFLSSE QFKYKPVALL DATA SEQUENCE AVAGGGDGGI NALNNMRTVM RGVYANVIPK QLVLKPVHID VENATVAENI DATA SEQUENCE KESIKELVEE LSMFAKA 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.293 176.300 -0.012 0.000 1.140 3 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 3 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 4 L N 4.248 125.456 121.223 -0.025 0.000 2.385 4 L HA 0.850 5.222 4.340 0.053 0.000 0.273 4 L C -1.885 174.966 176.870 -0.030 0.000 0.990 4 L CA -0.421 54.400 54.840 -0.032 0.000 0.821 4 L CB 2.193 44.223 42.059 -0.049 0.000 1.279 4 L HN 0.501 nan 8.230 nan 0.000 0.412 5 V N 6.390 126.287 119.914 -0.029 0.000 2.435 5 V HA 0.503 4.655 4.120 0.053 0.000 0.290 5 V C -0.027 176.046 176.094 -0.034 0.000 1.030 5 V CA -0.342 61.943 62.300 -0.025 0.000 0.881 5 V CB 1.613 33.429 31.823 -0.012 0.000 0.983 5 V HN 0.624 nan 8.190 nan 0.000 0.445 6 I N 4.185 124.737 120.570 -0.030 0.000 2.382 6 I HA 0.323 4.525 4.170 0.053 0.000 0.285 6 I C -0.138 175.961 176.117 -0.030 0.000 1.007 6 I CA -0.520 60.756 61.300 -0.040 0.000 1.142 6 I CB 1.568 39.550 38.000 -0.030 0.000 1.289 6 I HN 0.591 nan 8.210 nan 0.000 0.453 7 N N 4.708 123.393 118.700 -0.026 0.000 2.401 7 N HA 0.165 4.937 4.740 0.053 0.000 0.255 7 N C 1.027 176.523 175.510 -0.023 0.000 1.110 7 N CA 0.025 53.064 53.050 -0.018 0.000 0.949 7 N CB 1.535 40.021 38.487 -0.001 0.000 1.110 7 N HN 0.709 nan 8.380 nan 0.000 0.490 8 G N 1.963 110.735 108.800 -0.046 0.000 2.623 8 G HA2 -0.096 3.896 3.960 0.053 0.000 0.214 8 G HA3 -0.096 3.896 3.960 0.053 0.000 0.214 8 G C 0.562 175.416 174.900 -0.077 0.000 1.138 8 G CA 0.228 45.291 45.100 -0.062 0.000 0.794 8 G HN 0.573 nan 8.290 nan 0.000 0.535 9 T N 1.915 116.424 114.554 -0.076 0.000 2.832 9 T HA 0.400 4.782 4.350 0.053 0.000 0.296 9 T C -1.359 173.350 174.700 0.015 0.000 0.968 9 T CA -1.522 60.543 62.100 -0.058 0.000 1.107 9 T CB 1.816 70.649 68.868 -0.057 0.000 0.916 9 T HN -0.024 nan 8.240 nan 0.000 0.517 10 P HA 0.149 nan 4.420 nan 0.000 0.255 10 P C -0.090 177.235 177.300 0.042 0.000 1.248 10 P CA -0.058 63.086 63.100 0.074 0.000 0.807 10 P CB 0.264 32.029 31.700 0.108 0.000 1.150 11 R N 0.879 121.377 120.500 -0.003 0.000 2.202 11 R HA 0.243 4.616 4.340 0.053 0.000 0.334 11 R C 1.326 177.541 176.300 -0.142 0.000 1.036 11 R CA -0.341 55.669 56.100 -0.149 0.000 0.878 11 R CB 0.811 30.932 30.300 -0.299 0.000 1.067 11 R HN -0.014 nan 8.270 nan 0.000 0.457 12 K N 1.551 121.934 120.400 -0.029 0.000 2.211 12 K HA -0.161 4.191 4.320 0.053 0.000 0.204 12 K C 1.030 177.693 176.600 0.104 0.000 1.047 12 K CA 1.231 57.568 56.287 0.083 0.000 0.935 12 K CB 0.051 32.651 32.500 0.168 0.000 0.728 12 K HN 0.684 nan 8.250 nan 0.000 0.452 13 H N -1.440 117.654 119.070 0.041 0.000 2.487 13 H HA 0.262 4.809 4.556 -0.015 0.000 0.290 13 H C 0.454 175.807 175.328 0.041 0.000 1.081 13 H CA -0.329 55.741 56.048 0.036 0.000 1.116 13 H CB -0.434 29.345 29.762 0.028 0.000 1.560 13 H HN -0.020 nan 8.280 nan 0.000 0.548 14 G N 1.039 109.758 108.800 -0.136 0.000 2.527 14 G HA2 0.126 4.118 3.960 0.053 0.000 0.248 14 G HA3 0.126 4.118 3.960 0.053 0.000 0.248 14 G C 0.762 175.659 174.900 -0.005 0.000 1.231 14 G CA -0.704 44.350 45.100 -0.078 0.000 0.838 14 G HN 0.278 nan 8.290 nan 0.000 0.570 15 R N 0.073 120.577 120.500 0.007 0.000 2.092 15 R HA -0.069 4.303 4.340 0.053 0.000 0.231 15 R C 2.753 179.058 176.300 0.007 0.000 1.119 15 R CA 1.646 57.755 56.100 0.015 0.000 0.970 15 R CB -0.382 29.929 30.300 0.018 0.000 0.864 15 R HN 0.570 nan 8.270 nan 0.000 0.440 16 T N 0.762 115.311 114.554 -0.010 0.000 2.759 16 T HA -0.177 4.205 4.350 0.053 0.000 0.269 16 T C 1.738 176.437 174.700 -0.002 0.000 1.042 16 T CA 1.212 63.300 62.100 -0.020 0.000 1.140 16 T CB -0.172 68.661 68.868 -0.058 0.000 0.864 16 T HN 0.292 nan 8.240 nan 0.000 0.455 17 R N 0.615 121.117 120.500 0.003 0.000 2.096 17 R HA -0.017 4.355 4.340 0.053 0.000 0.235 17 R C 2.335 178.658 176.300 0.037 0.000 1.127 17 R CA 1.201 57.312 56.100 0.019 0.000 0.968 17 R CB -0.389 29.924 30.300 0.021 0.000 0.861 17 R HN 0.405 nan 8.270 nan 0.000 0.440 18 I N 0.498 121.091 120.570 0.038 0.000 2.226 18 I HA -0.230 3.972 4.170 0.053 0.000 0.245 18 I C 2.552 178.713 176.117 0.074 0.000 1.100 18 I CA 1.264 62.595 61.300 0.052 0.000 1.374 18 I CB -0.418 37.603 38.000 0.036 0.000 1.057 18 I HN 0.273 nan 8.210 nan 0.000 0.413 19 A N 0.801 123.654 122.820 0.056 0.000 1.898 19 A HA -0.114 4.238 4.320 0.053 0.000 0.216 19 A C 2.557 180.217 177.584 0.127 0.000 1.181 19 A CA 1.734 53.819 52.037 0.080 0.000 0.620 19 A CB -0.761 18.260 19.000 0.036 0.000 0.819 19 A HN 0.421 nan 8.150 nan 0.000 0.442 20 A N -0.475 122.390 122.820 0.074 0.000 1.877 20 A HA -0.079 4.273 4.320 0.053 0.000 0.216 20 A C 2.450 180.075 177.584 0.069 0.000 1.186 20 A CA 2.106 54.178 52.037 0.059 0.000 0.620 20 A CB -0.918 18.098 19.000 0.026 0.000 0.822 20 A HN 0.449 nan 8.150 nan 0.000 0.443 21 S N -1.630 114.115 115.700 0.075 0.000 2.368 21 S HA -0.170 4.333 4.470 0.053 0.000 0.225 21 S C 1.814 176.458 174.600 0.073 0.000 1.030 21 S CA 1.466 59.703 58.200 0.062 0.000 0.999 21 S CB -0.584 62.654 63.200 0.062 0.000 0.844 21 S HN 0.705 nan 8.310 nan 0.000 0.459 22 Y N 2.295 122.598 120.300 0.005 0.000 2.128 22 Y HA -0.163 4.419 4.550 0.053 0.000 0.284 22 Y C 1.863 177.772 175.900 0.015 0.000 1.154 22 Y CA 1.378 59.478 58.100 0.001 0.000 1.149 22 Y CB -0.467 37.999 38.460 0.010 0.000 0.976 22 Y HN 0.182 nan 8.280 nan 0.000 0.505 23 I N 0.252 120.835 120.570 0.022 0.000 2.142 23 I HA -0.307 3.895 4.170 0.053 0.000 0.240 23 I C 2.747 178.862 176.117 -0.004 0.000 1.078 23 I CA 1.219 62.526 61.300 0.012 0.000 1.343 23 I CB -0.964 37.106 38.000 0.117 0.000 1.046 23 I HN 0.351 nan 8.210 nan 0.000 0.405 24 A N 0.921 123.734 122.820 -0.011 0.000 1.917 24 A HA -0.229 4.123 4.320 0.053 0.000 0.219 24 A C 2.525 180.051 177.584 -0.096 0.000 1.182 24 A CA 2.258 54.283 52.037 -0.021 0.000 0.633 24 A CB -0.885 18.110 19.000 -0.008 0.000 0.819 24 A HN 0.467 nan 8.150 nan 0.000 0.448 25 A N -0.888 121.837 122.820 -0.158 0.000 1.897 25 A HA 0.066 4.418 4.320 0.053 0.000 0.215 25 A C 2.121 179.408 177.584 -0.495 0.000 1.181 25 A CA 1.587 53.473 52.037 -0.253 0.000 0.620 25 A CB -0.595 18.301 19.000 -0.173 0.000 0.821 25 A HN 0.689 nan 8.150 nan 0.000 0.443 26 L N -1.740 119.171 121.223 -0.520 0.000 2.083 26 L HA -0.079 4.293 4.340 0.053 0.000 0.209 26 L C 1.625 178.038 176.870 -0.762 0.000 1.083 26 L CA 1.831 56.256 54.840 -0.693 0.000 0.752 26 L CB -0.538 40.992 42.059 -0.882 0.000 0.899 26 L HN 0.478 nan 8.230 nan 0.000 0.433 27 Y N -1.125 118.967 120.300 -0.347 0.000 2.507 27 Y HA 0.225 4.806 4.550 0.052 0.000 0.254 27 Y C 0.259 176.138 175.900 -0.035 0.000 1.171 27 Y CA -0.454 57.560 58.100 -0.143 0.000 1.238 27 Y CB -0.190 38.222 38.460 -0.081 0.000 1.148 27 Y HN 0.220 nan 8.280 nan 0.000 0.525 28 H N 0.244 119.332 119.070 0.030 0.000 2.677 28 H HA -0.156 4.433 4.556 0.054 0.000 0.321 28 H C 0.585 175.932 175.328 0.031 0.000 1.171 28 H CA 1.014 57.071 56.048 0.015 0.000 1.139 28 H CB -1.764 27.999 29.762 0.002 0.000 1.515 28 H HN 0.413 nan 8.280 nan 0.000 0.423 29 T N -2.756 111.853 114.554 0.091 0.000 2.897 29 T HA 0.339 4.722 4.350 0.053 0.000 0.278 29 T C 0.395 175.115 174.700 0.033 0.000 0.981 29 T CA -0.876 61.260 62.100 0.060 0.000 0.973 29 T CB 2.820 71.710 68.868 0.036 0.000 1.092 29 T HN 0.178 nan 8.240 nan 0.000 0.543 30 D N -0.146 120.262 120.400 0.014 0.000 2.362 30 D HA 0.368 5.040 4.640 0.053 0.000 0.242 30 D C -0.953 175.338 176.300 -0.015 0.000 1.132 30 D CA -0.401 53.597 54.000 -0.003 0.000 0.907 30 D CB 0.683 41.471 40.800 -0.019 0.000 1.195 30 D HN 0.502 nan 8.370 nan 0.000 0.429 31 L N 4.105 125.316 121.223 -0.019 0.000 2.439 31 L HA 0.486 4.858 4.340 0.053 0.000 0.270 31 L C -1.359 175.481 176.870 -0.049 0.000 0.972 31 L CA -0.430 54.395 54.840 -0.025 0.000 0.836 31 L CB 1.378 43.435 42.059 -0.003 0.000 1.255 31 L HN 0.409 nan 8.230 nan 0.000 0.404 32 I N 4.481 124.996 120.570 -0.092 0.000 2.330 32 I HA 0.286 4.488 4.170 0.053 0.000 0.286 32 I C -0.748 175.319 176.117 -0.084 0.000 1.025 32 I CA -0.412 60.785 61.300 -0.170 0.000 1.197 32 I CB 1.370 39.165 38.000 -0.343 0.000 1.358 32 I HN 0.556 nan 8.210 nan 0.000 0.467 33 D N 6.878 127.279 120.400 0.001 0.000 2.443 33 D HA 0.166 4.838 4.640 0.053 0.000 0.221 33 D C 0.677 177.044 176.300 0.112 0.000 1.097 33 D CA -0.465 53.564 54.000 0.049 0.000 0.865 33 D CB 1.402 42.239 40.800 0.062 0.000 1.034 33 D HN 0.253 nan 8.370 nan 0.000 0.511 34 L N 3.083 124.359 121.223 0.088 0.000 2.353 34 L HA -0.115 4.257 4.340 0.053 0.000 0.220 34 L C 2.393 179.338 176.870 0.126 0.000 1.133 34 L CA 1.234 56.157 54.840 0.138 0.000 0.798 34 L CB -0.932 41.184 42.059 0.095 0.000 0.922 34 L HN 0.506 nan 8.230 nan 0.000 0.445 35 S N -2.266 113.489 115.700 0.090 0.000 2.481 35 S HA -0.116 4.386 4.470 0.053 0.000 0.231 35 S C 1.818 176.469 174.600 0.085 0.000 0.996 35 S CA 1.070 59.316 58.200 0.076 0.000 0.942 35 S CB 0.049 63.281 63.200 0.053 0.000 0.768 35 S HN 0.469 nan 8.310 nan 0.000 0.520 36 E N -0.172 120.093 120.200 0.109 0.000 2.332 36 E HA 0.367 4.749 4.350 0.053 0.000 0.202 36 E C -0.129 176.540 176.600 0.114 0.000 0.877 36 E CA -0.266 56.194 56.400 0.100 0.000 0.979 36 E CB 0.185 29.947 29.700 0.104 0.000 0.969 36 E HN 0.509 nan 8.360 nan 0.000 0.495 37 F N 2.195 122.154 119.950 0.015 0.000 2.652 37 F HA 0.229 4.786 4.527 0.050 0.000 0.352 37 F C -0.727 175.080 175.800 0.011 0.000 1.259 37 F CA -0.501 57.503 58.000 0.007 0.000 1.249 37 F CB 0.178 39.181 39.000 0.005 0.000 1.628 37 F HN -0.287 nan 8.300 nan 0.000 0.654 38 V N 6.436 126.309 119.914 -0.069 0.000 2.427 38 V HA 0.144 4.296 4.120 0.053 0.000 0.268 38 V C 0.365 176.406 176.094 -0.089 0.000 1.046 38 V CA -0.350 61.937 62.300 -0.021 0.000 0.970 38 V CB 0.756 32.569 31.823 -0.015 0.000 1.001 38 V HN 0.430 nan 8.190 nan 0.000 0.476 39 L N 7.338 128.572 121.223 0.020 0.000 2.352 39 L HA 0.601 4.973 4.340 0.053 0.000 0.269 39 L C -1.806 175.115 176.870 0.085 0.000 1.034 39 L CA -1.749 53.092 54.840 0.002 0.000 0.806 39 L CB 1.772 43.868 42.059 0.062 0.000 1.244 39 L HN 0.473 nan 8.230 nan 0.000 0.447 40 P HA 0.135 nan 4.420 nan 0.000 0.274 40 P C -0.784 176.704 177.300 0.313 0.000 1.246 40 P CA -0.412 62.786 63.100 0.164 0.000 0.795 40 P CB 0.819 32.602 31.700 0.138 0.000 1.006 41 V N 2.667 122.716 119.914 0.225 0.000 2.485 41 V HA -0.049 4.103 4.120 0.053 0.000 0.287 41 V C 0.905 177.132 176.094 0.222 0.000 1.022 41 V CA -0.129 62.304 62.300 0.221 0.000 1.067 41 V CB -1.066 30.833 31.823 0.127 0.000 0.967 41 V HN 0.465 nan 8.190 nan 0.000 0.479 42 F N 6.469 126.395 119.950 -0.041 0.000 2.623 42 F HA -0.025 4.532 4.527 0.051 0.000 0.381 42 F C 1.174 176.887 175.800 -0.144 0.000 1.081 42 F CA 0.735 58.506 58.000 -0.383 0.000 1.293 42 F CB 0.441 39.004 39.000 -0.728 0.000 1.006 42 F HN 0.766 nan 8.300 nan 0.000 0.578 43 N N 2.696 120.870 118.700 -0.876 0.000 2.116 43 N HA 0.160 4.933 4.740 0.053 0.000 0.230 43 N C 0.857 175.884 175.510 -0.806 0.000 1.326 43 N CA 0.285 52.960 53.050 -0.625 0.000 0.867 43 N CB 0.264 38.597 38.487 -0.256 0.000 1.174 43 N HN 0.975 nan 8.380 nan 0.000 0.506 44 G N 0.202 108.062 108.800 -1.567 0.000 2.175 44 G HA2 -0.323 3.669 3.960 0.053 0.000 0.265 44 G HA3 -0.323 3.669 3.960 0.053 0.000 0.265 44 G C -0.494 174.223 174.900 -0.305 0.000 0.979 44 G CA 0.623 45.219 45.100 -0.839 0.000 0.663 44 G HN 0.550 nan 8.290 nan 0.000 0.533 45 E N -0.307 119.736 120.200 -0.262 0.000 2.266 45 E HA 0.612 4.994 4.350 0.053 0.000 0.277 45 E C 1.528 178.110 176.600 -0.031 0.000 1.018 45 E CA -0.164 56.173 56.400 -0.105 0.000 0.840 45 E CB 1.200 30.849 29.700 -0.086 0.000 1.082 45 E HN 0.311 nan 8.360 nan 0.000 0.395 46 A N 3.555 126.374 122.820 -0.003 0.000 1.908 46 A HA -0.244 4.108 4.320 0.053 0.000 0.218 46 A C 1.923 179.527 177.584 0.034 0.000 1.181 46 A CA 1.693 53.747 52.037 0.027 0.000 0.627 46 A CB -0.483 18.530 19.000 0.021 0.000 0.818 46 A HN 0.782 nan 8.150 nan 0.000 0.445 47 E N 0.075 120.286 120.200 0.019 0.000 2.110 47 E HA -0.306 4.076 4.350 0.053 0.000 0.193 47 E C 1.981 178.601 176.600 0.033 0.000 0.988 47 E CA 1.512 57.924 56.400 0.020 0.000 0.804 47 E CB -0.706 28.999 29.700 0.008 0.000 0.745 47 E HN 0.820 nan 8.360 nan 0.000 0.458 48 Q N 1.263 121.091 119.800 0.045 0.000 2.119 48 Q HA -0.116 4.256 4.340 0.053 0.000 0.201 48 Q C 2.133 178.212 176.000 0.131 0.000 0.972 48 Q CA 1.932 57.787 55.803 0.088 0.000 0.847 48 Q CB -0.010 28.795 28.738 0.112 0.000 0.903 48 Q HN 0.402 nan 8.270 nan 0.000 0.433 49 S N -0.809 114.984 115.700 0.156 0.000 2.603 49 S HA -0.077 4.425 4.470 0.053 0.000 0.229 49 S C 1.312 175.966 174.600 0.089 0.000 0.972 49 S CA 0.860 59.168 58.200 0.179 0.000 0.935 49 S CB 0.153 63.475 63.200 0.203 0.000 0.769 49 S HN 0.294 nan 8.310 nan 0.000 0.536 50 E N 0.388 120.621 120.200 0.057 0.000 2.318 50 E HA 0.248 4.630 4.350 0.053 0.000 0.193 50 E C 0.221 176.826 176.600 0.010 0.000 0.998 50 E CA -0.189 56.229 56.400 0.031 0.000 0.859 50 E CB -0.026 29.688 29.700 0.024 0.000 0.812 50 E HN 0.332 nan 8.360 nan 0.000 0.492 51 L N 1.845 123.067 121.223 -0.001 0.000 2.593 51 L HA -0.166 4.206 4.340 0.053 0.000 0.287 51 L C 1.366 178.213 176.870 -0.038 0.000 1.243 51 L CA 0.384 55.206 54.840 -0.031 0.000 0.890 51 L CB 0.014 42.037 42.059 -0.060 0.000 1.134 51 L HN 0.293 nan 8.230 nan 0.000 0.502 52 L N 3.576 124.776 121.223 -0.038 0.000 2.043 52 L HA -0.235 4.137 4.340 0.053 0.000 0.212 52 L C 2.329 179.178 176.870 -0.035 0.000 1.075 52 L CA 1.740 56.562 54.840 -0.030 0.000 0.752 52 L CB -1.082 40.958 42.059 -0.031 0.000 0.891 52 L HN 0.692 nan 8.230 nan 0.000 0.432 53 K N -0.590 119.757 120.400 -0.088 0.000 2.097 53 K HA -0.135 4.217 4.320 0.053 0.000 0.205 53 K C 2.130 178.717 176.600 -0.021 0.000 1.050 53 K CA 1.080 57.291 56.287 -0.127 0.000 0.938 53 K CB -0.072 32.237 32.500 -0.318 0.000 0.718 53 K HN 0.129 nan 8.250 nan 0.000 0.442 54 V N 0.699 120.549 119.914 -0.106 0.000 2.453 54 V HA -0.194 3.958 4.120 0.053 0.000 0.247 54 V C 1.826 177.914 176.094 -0.010 0.000 1.048 54 V CA 1.552 63.771 62.300 -0.134 0.000 1.049 54 V CB -0.222 31.427 31.823 -0.291 0.000 0.672 54 V HN 0.428 nan 8.190 nan 0.000 0.457 55 Q N -0.243 119.559 119.800 0.005 0.000 2.124 55 Q HA -0.261 4.111 4.340 0.053 0.000 0.202 55 Q C 2.239 178.261 176.000 0.036 0.000 0.977 55 Q CA 2.062 57.879 55.803 0.023 0.000 0.850 55 Q CB -0.177 28.571 28.738 0.016 0.000 0.901 55 Q HN 0.819 nan 8.270 nan 0.000 0.429 56 E N 0.687 120.926 120.200 0.066 0.000 2.077 56 E HA -0.218 4.164 4.350 0.053 0.000 0.193 56 E C 2.018 178.666 176.600 0.080 0.000 0.989 56 E CA 0.684 57.142 56.400 0.097 0.000 0.800 56 E CB 0.001 29.806 29.700 0.174 0.000 0.746 56 E HN 0.197 nan 8.360 nan 0.000 0.452 57 L N 1.608 122.903 121.223 0.120 0.000 1.989 57 L HA -0.215 4.157 4.340 0.053 0.000 0.211 57 L C 2.101 178.947 176.870 -0.039 0.000 1.071 57 L CA 2.023 56.860 54.840 -0.005 0.000 0.749 57 L CB -0.362 41.727 42.059 0.051 0.000 0.890 57 L HN -0.010 nan 8.230 nan 0.000 0.431 58 K N -0.961 119.437 120.400 -0.003 0.000 2.063 58 K HA -0.226 4.127 4.320 0.053 0.000 0.208 58 K C 2.138 178.704 176.600 -0.056 0.000 1.048 58 K CA 2.014 58.287 56.287 -0.024 0.000 0.928 58 K CB -0.261 32.248 32.500 0.014 0.000 0.713 58 K HN 0.538 nan 8.250 nan 0.000 0.442 59 Q N 0.257 120.037 119.800 -0.033 0.000 2.046 59 Q HA -0.124 4.248 4.340 0.053 0.000 0.200 59 Q C 2.156 178.120 176.000 -0.059 0.000 0.975 59 Q CA 1.388 57.169 55.803 -0.037 0.000 0.836 59 Q CB -0.027 28.703 28.738 -0.013 0.000 0.896 59 Q HN 0.263 nan 8.270 nan 0.000 0.428 60 R N -0.257 120.204 120.500 -0.066 0.000 2.115 60 R HA -0.056 4.316 4.340 0.053 0.000 0.226 60 R C 2.278 178.507 176.300 -0.118 0.000 1.100 60 R CA 0.899 56.950 56.100 -0.082 0.000 0.980 60 R CB -0.121 30.125 30.300 -0.090 0.000 0.875 60 R HN 0.075 nan 8.270 nan 0.000 0.445 61 V N 0.059 119.877 119.914 -0.159 0.000 2.379 61 V HA -0.223 3.929 4.120 0.053 0.000 0.245 61 V C 2.370 178.304 176.094 -0.265 0.000 1.044 61 V CA 2.218 64.368 62.300 -0.249 0.000 1.036 61 V CB -0.423 31.184 31.823 -0.360 0.000 0.664 61 V HN 0.388 nan 8.190 nan 0.000 0.453 62 T N -0.851 113.577 114.554 -0.209 0.000 2.867 62 T HA -0.212 4.171 4.350 0.053 0.000 0.268 62 T C 1.975 176.611 174.700 -0.107 0.000 1.057 62 T CA 1.706 63.707 62.100 -0.165 0.000 1.136 62 T CB -0.188 68.612 68.868 -0.114 0.000 0.874 62 T HN 0.458 nan 8.240 nan 0.000 0.466 63 K N 0.529 120.877 120.400 -0.087 0.000 2.155 63 K HA 0.168 4.520 4.320 0.053 0.000 0.203 63 K C 0.897 177.465 176.600 -0.053 0.000 1.052 63 K CA 0.571 56.824 56.287 -0.057 0.000 0.948 63 K CB -0.327 32.146 32.500 -0.046 0.000 0.728 63 K HN 0.385 nan 8.250 nan 0.000 0.448 64 A N 2.709 125.486 122.820 -0.071 0.000 2.511 64 A HA -0.022 4.330 4.320 0.053 0.000 0.242 64 A C 0.438 177.999 177.584 -0.037 0.000 1.069 64 A CA 0.192 52.196 52.037 -0.055 0.000 0.763 64 A CB 0.200 19.158 19.000 -0.069 0.000 1.001 64 A HN 0.548 nan 8.150 nan 0.000 0.498 65 D N 0.912 121.302 120.400 -0.017 0.000 2.289 65 D HA 0.331 5.003 4.640 0.053 0.000 0.207 65 D C 0.389 176.696 176.300 0.012 0.000 0.966 65 D CA 1.049 55.050 54.000 0.001 0.000 0.868 65 D CB -0.012 40.792 40.800 0.006 0.000 0.943 65 D HN 0.805 nan 8.370 nan 0.000 0.514 66 A N -0.294 122.527 122.820 0.001 0.000 2.594 66 A HA 0.621 4.974 4.320 0.053 0.000 0.296 66 A C -1.579 176.001 177.584 -0.007 0.000 1.061 66 A CA -0.824 51.218 52.037 0.007 0.000 0.689 66 A CB 1.085 20.087 19.000 0.003 0.000 1.280 66 A HN 0.106 nan 8.150 nan 0.000 0.406 67 I N 1.796 122.369 120.570 0.005 0.000 2.466 67 I HA 0.382 4.584 4.170 0.053 0.000 0.289 67 I C -0.752 175.359 176.117 -0.010 0.000 1.026 67 I CA -1.031 60.273 61.300 0.007 0.000 1.078 67 I CB 2.130 40.166 38.000 0.060 0.000 1.249 67 I HN 0.337 nan 8.210 nan 0.000 0.429 68 V N 6.981 126.878 119.914 -0.028 0.000 2.368 68 V HA 0.209 4.361 4.120 0.053 0.000 0.266 68 V C -0.140 175.939 176.094 -0.024 0.000 1.045 68 V CA -0.444 61.833 62.300 -0.039 0.000 0.899 68 V CB 1.261 33.052 31.823 -0.054 0.000 1.006 68 V HN 0.385 nan 8.190 nan 0.000 0.470 69 L N 7.486 128.693 121.223 -0.026 0.000 2.264 69 L HA 0.559 4.931 4.340 0.053 0.000 0.287 69 L C -0.540 176.305 176.870 -0.042 0.000 1.039 69 L CA 0.193 55.018 54.840 -0.026 0.000 0.829 69 L CB 0.817 42.860 42.059 -0.026 0.000 1.211 69 L HN 0.461 nan 8.230 nan 0.000 0.427 70 L N 3.987 125.185 121.223 -0.040 0.000 2.322 70 L HA 0.761 5.133 4.340 0.053 0.000 0.279 70 L C 0.135 176.962 176.870 -0.072 0.000 1.036 70 L CA 0.043 54.853 54.840 -0.050 0.000 0.807 70 L CB 1.824 43.862 42.059 -0.034 0.000 1.226 70 L HN 0.610 nan 8.230 nan 0.000 0.433 71 S N 2.656 118.298 115.700 -0.097 0.000 2.533 71 S HA 0.694 5.196 4.470 0.053 0.000 0.271 71 S C -2.939 171.545 174.600 -0.192 0.000 1.143 71 S CA -1.133 56.976 58.200 -0.151 0.000 0.891 71 S CB 2.031 65.141 63.200 -0.150 0.000 1.105 71 S HN 0.311 nan 8.310 nan 0.000 0.468 72 P HA 0.202 nan 4.420 nan 0.000 0.274 72 P C -1.036 176.039 177.300 -0.374 0.000 1.237 72 P CA -0.220 62.668 63.100 -0.353 0.000 0.793 72 P CB 0.393 31.733 31.700 -0.600 0.000 0.977 73 E N 1.844 121.934 120.200 -0.185 0.000 2.044 73 E HA 0.155 4.537 4.350 0.053 0.000 0.282 73 E C -1.079 175.551 176.600 0.050 0.000 1.031 73 E CA -0.401 55.947 56.400 -0.088 0.000 0.824 73 E CB -0.127 29.561 29.700 -0.020 0.000 1.076 73 E HN 0.397 nan 8.360 nan 0.000 0.395 74 Y N 3.845 124.089 120.300 -0.094 0.000 2.353 74 Y HA 0.158 4.756 4.550 0.080 0.000 0.340 74 Y C 0.026 175.843 175.900 -0.137 0.000 0.972 74 Y CA -1.494 56.483 58.100 -0.206 0.000 1.157 74 Y CB 0.885 39.226 38.460 -0.198 0.000 1.157 74 Y HN 0.636 nan 8.280 nan 0.000 0.495 75 H N 1.352 120.512 119.070 0.149 0.000 2.604 75 H HA -0.187 4.400 4.556 0.052 0.000 0.321 75 H C 0.588 175.951 175.328 0.058 0.000 1.132 75 H CA 0.571 56.664 56.048 0.075 0.000 1.129 75 H CB -1.734 28.062 29.762 0.055 0.000 1.526 75 H HN 0.846 nan 8.280 nan 0.000 0.415 76 S N -2.388 113.390 115.700 0.130 0.000 3.641 76 S HA -0.117 4.385 4.470 0.053 0.000 0.346 76 S C 1.058 175.692 174.600 0.056 0.000 1.074 76 S CA 1.157 59.402 58.200 0.075 0.000 1.026 76 S CB -1.013 62.227 63.200 0.066 0.000 0.908 76 S HN 1.311 nan 8.310 nan 0.000 0.479 77 G N -0.031 108.802 108.800 0.055 0.000 2.608 77 G HA2 0.629 4.622 3.960 0.053 0.000 0.291 77 G HA3 0.629 4.622 3.960 0.053 0.000 0.291 77 G C -0.429 174.463 174.900 -0.013 0.000 1.425 77 G CA -0.505 44.609 45.100 0.024 0.000 0.787 77 G HN 0.547 nan 8.290 nan 0.000 0.484 78 M N 0.491 120.066 119.600 -0.043 0.000 2.207 78 M HA 0.521 5.033 4.480 0.053 0.000 0.311 78 M C 0.790 177.040 176.300 -0.082 0.000 1.127 78 M CA -0.150 55.093 55.300 -0.096 0.000 1.181 78 M CB 0.556 33.105 32.600 -0.085 0.000 1.409 78 M HN 0.741 nan 8.290 nan 0.000 0.461 79 S N 1.140 116.733 115.700 -0.178 0.000 2.568 79 S HA 0.252 4.754 4.470 0.053 0.000 0.282 79 S C 1.128 175.758 174.600 0.051 0.000 1.338 79 S CA -0.419 57.738 58.200 -0.072 0.000 1.045 79 S CB 0.727 63.810 63.200 -0.196 0.000 0.873 79 S HN 0.921 nan 8.310 nan 0.000 0.516 80 G N 1.591 110.474 108.800 0.138 0.000 2.432 80 G HA2 -0.030 3.962 3.960 0.053 0.000 0.219 80 G HA3 -0.030 3.962 3.960 0.053 0.000 0.219 80 G C 1.512 176.469 174.900 0.096 0.000 1.135 80 G CA 0.642 45.806 45.100 0.106 0.000 0.767 80 G HN 1.102 nan 8.290 nan 0.000 0.550 81 A N 0.431 123.318 122.820 0.111 0.000 1.908 81 A HA 0.024 4.376 4.320 0.053 0.000 0.218 81 A C 2.337 179.978 177.584 0.096 0.000 1.181 81 A CA 1.747 53.852 52.037 0.113 0.000 0.627 81 A CB -0.402 18.667 19.000 0.114 0.000 0.818 81 A HN 0.465 nan 8.150 nan 0.000 0.445 82 L N -0.484 120.768 121.223 0.048 0.000 2.044 82 L HA -0.028 4.344 4.340 0.053 0.000 0.205 82 L C 2.209 179.095 176.870 0.027 0.000 1.075 82 L CA 2.640 57.497 54.840 0.028 0.000 0.747 82 L CB -0.604 41.440 42.059 -0.024 0.000 0.903 82 L HN 0.291 nan 8.230 nan 0.000 0.435 83 K N 0.187 120.593 120.400 0.009 0.000 2.097 83 K HA -0.225 4.127 4.320 0.053 0.000 0.206 83 K C 2.043 178.638 176.600 -0.009 0.000 1.049 83 K CA 1.804 58.081 56.287 -0.017 0.000 0.933 83 K CB -0.640 31.847 32.500 -0.021 0.000 0.717 83 K HN 0.487 nan 8.250 nan 0.000 0.442 84 N N -0.081 118.646 118.700 0.046 0.000 2.120 84 N HA -0.122 4.650 4.740 0.053 0.000 0.188 84 N C 1.464 177.084 175.510 0.183 0.000 1.024 84 N CA 1.729 54.826 53.050 0.079 0.000 0.852 84 N CB -0.372 38.209 38.487 0.158 0.000 1.003 84 N HN 0.268 nan 8.380 nan 0.000 0.424 85 A N 0.421 123.387 122.820 0.244 0.000 1.902 85 A HA -0.044 4.309 4.320 0.053 0.000 0.217 85 A C 2.249 180.002 177.584 0.281 0.000 1.181 85 A CA 1.052 53.297 52.037 0.348 0.000 0.623 85 A CB -0.776 18.353 19.000 0.215 0.000 0.818 85 A HN 0.384 nan 8.150 nan 0.000 0.443 86 L N -0.549 120.743 121.223 0.115 0.000 2.201 86 L HA -0.137 4.235 4.340 0.053 0.000 0.212 86 L C 1.575 178.414 176.870 -0.051 0.000 1.105 86 L CA 0.950 55.818 54.840 0.048 0.000 0.775 86 L CB -0.588 41.432 42.059 -0.065 0.000 0.913 86 L HN 0.256 nan 8.230 nan 0.000 0.440 87 D N -0.035 120.247 120.400 -0.196 0.000 2.264 87 D HA -0.139 4.533 4.640 0.053 0.000 0.208 87 D C 1.910 177.758 176.300 -0.752 0.000 0.966 87 D CA 1.225 54.877 54.000 -0.580 0.000 0.864 87 D CB -0.060 40.242 40.800 -0.830 0.000 0.933 87 D HN 0.274 nan 8.370 nan 0.000 0.499 88 F N 0.112 119.934 119.950 -0.213 0.000 2.558 88 F HA 0.105 4.663 4.527 0.051 0.000 0.298 88 F C 1.285 177.102 175.800 0.029 0.000 1.119 88 F CA 0.232 58.231 58.000 -0.001 0.000 1.451 88 F CB 0.175 39.256 39.000 0.136 0.000 1.091 88 F HN -0.162 nan 8.300 nan 0.000 0.563 89 L N -1.502 119.825 121.223 0.174 0.000 2.421 89 L HA 0.622 4.994 4.340 0.053 0.000 0.267 89 L C 0.284 177.238 176.870 0.141 0.000 1.036 89 L CA -0.719 54.241 54.840 0.199 0.000 0.829 89 L CB 1.496 43.763 42.059 0.346 0.000 1.437 89 L HN -0.084 nan 8.230 nan 0.000 0.488 90 S N -2.327 113.494 115.700 0.202 0.000 2.724 90 S HA 0.147 4.649 4.470 0.053 0.000 0.278 90 S C 0.387 175.119 174.600 0.220 0.000 1.190 90 S CA 0.020 58.308 58.200 0.148 0.000 0.860 90 S CB 0.838 64.085 63.200 0.079 0.000 1.206 90 S HN 0.635 nan 8.310 nan 0.000 0.507 91 S N -0.159 115.622 115.700 0.134 0.000 2.469 91 S HA -0.129 4.373 4.470 0.053 0.000 0.238 91 S C 1.482 176.116 174.600 0.057 0.000 0.998 91 S CA 1.577 59.850 58.200 0.121 0.000 0.957 91 S CB -0.791 62.441 63.200 0.053 0.000 0.764 91 S HN 0.818 nan 8.310 nan 0.000 0.514 92 E N 1.617 121.842 120.200 0.042 0.000 2.118 92 E HA -0.211 4.171 4.350 0.053 0.000 0.195 92 E C 1.847 178.433 176.600 -0.023 0.000 0.992 92 E CA 1.670 58.072 56.400 0.003 0.000 0.804 92 E CB -0.307 29.402 29.700 0.014 0.000 0.741 92 E HN 0.682 nan 8.360 nan 0.000 0.458 93 Q N -1.872 117.909 119.800 -0.033 0.000 2.378 93 Q HA 0.231 4.603 4.340 0.053 0.000 0.216 93 Q C 0.826 176.620 176.000 -0.343 0.000 0.892 93 Q CA 0.438 56.113 55.803 -0.212 0.000 0.931 93 Q CB 0.304 28.844 28.738 -0.331 0.000 1.086 93 Q HN 0.304 nan 8.270 nan 0.000 0.528 94 F N 0.094 120.041 119.950 -0.005 0.000 2.727 94 F HA 0.243 4.802 4.527 0.053 0.000 0.302 94 F C 0.569 176.378 175.800 0.015 0.000 1.107 94 F CA -0.559 57.445 58.000 0.007 0.000 1.277 94 F CB 0.670 39.674 39.000 0.006 0.000 1.079 94 F HN -0.235 nan 8.300 nan 0.000 0.594 95 K N 0.916 121.382 120.400 0.111 0.000 2.466 95 K HA -0.162 4.190 4.320 0.053 0.000 0.278 95 K C -0.358 176.274 176.600 0.053 0.000 1.048 95 K CA 0.406 56.665 56.287 -0.046 0.000 1.088 95 K CB -0.161 32.165 32.500 -0.289 0.000 0.884 95 K HN 0.208 nan 8.250 nan 0.000 0.478 96 Y N -0.136 120.284 120.300 0.201 0.000 4.753 96 Y HA -0.314 4.269 4.550 0.054 0.000 0.232 96 Y C 0.117 176.091 175.900 0.124 0.000 1.029 96 Y CA 1.172 59.368 58.100 0.161 0.000 1.996 96 Y CB -1.919 36.602 38.460 0.102 0.000 1.602 96 Y HN 0.624 nan 8.280 nan 0.000 0.621 97 K N 2.266 122.819 120.400 0.254 0.000 2.297 97 K HA 0.310 4.662 4.320 0.053 0.000 0.286 97 K C -2.582 174.116 176.600 0.164 0.000 1.053 97 K CA -1.634 54.761 56.287 0.179 0.000 0.940 97 K CB 0.747 33.331 32.500 0.140 0.000 1.019 97 K HN -0.172 nan 8.250 nan 0.000 0.475 98 P HA -0.028 nan 4.420 nan 0.000 0.266 98 P C -1.289 176.034 177.300 0.038 0.000 1.215 98 P CA -0.174 62.975 63.100 0.082 0.000 0.763 98 P CB 0.779 32.538 31.700 0.098 0.000 0.806 99 V N 3.369 123.277 119.914 -0.011 0.000 2.638 99 V HA 0.683 4.835 4.120 0.053 0.000 0.306 99 V C -0.056 175.984 176.094 -0.089 0.000 1.052 99 V CA -0.853 61.436 62.300 -0.020 0.000 0.885 99 V CB 1.997 33.829 31.823 0.014 0.000 0.999 99 V HN 0.556 nan 8.190 nan 0.000 0.424 100 A N 5.732 128.502 122.820 -0.082 0.000 2.318 100 A HA 0.894 5.246 4.320 0.053 0.000 0.324 100 A C -0.836 176.700 177.584 -0.080 0.000 1.170 100 A CA -0.518 51.457 52.037 -0.104 0.000 0.810 100 A CB 0.775 19.712 19.000 -0.105 0.000 1.198 100 A HN 0.801 nan 8.150 nan 0.000 0.484 101 L N 2.475 123.647 121.223 -0.086 0.000 2.309 101 L HA 0.655 5.027 4.340 0.053 0.000 0.282 101 L C -0.505 176.325 176.870 -0.067 0.000 1.036 101 L CA -0.486 54.310 54.840 -0.074 0.000 0.806 101 L CB 1.473 43.484 42.059 -0.079 0.000 1.220 101 L HN 0.707 nan 8.230 nan 0.000 0.429 102 L N 2.850 124.037 121.223 -0.060 0.000 2.470 102 L HA 0.780 5.152 4.340 0.053 0.000 0.268 102 L C -0.986 175.849 176.870 -0.058 0.000 0.964 102 L CA -0.225 54.582 54.840 -0.055 0.000 0.839 102 L CB 1.795 43.828 42.059 -0.042 0.000 1.276 102 L HN 0.739 nan 8.230 nan 0.000 0.403 103 A N 4.515 127.301 122.820 -0.057 0.000 2.350 103 A HA 0.812 5.164 4.320 0.053 0.000 0.324 103 A C -1.274 176.283 177.584 -0.046 0.000 1.118 103 A CA -0.512 51.489 52.037 -0.061 0.000 0.783 103 A CB 1.891 20.856 19.000 -0.058 0.000 1.236 103 A HN 0.415 nan 8.150 nan 0.000 0.457 104 V N 1.768 121.650 119.914 -0.052 0.000 2.357 104 V HA 0.668 4.820 4.120 0.053 0.000 0.284 104 V C 0.429 176.511 176.094 -0.019 0.000 1.018 104 V CA -0.148 62.136 62.300 -0.025 0.000 0.841 104 V CB 0.861 32.669 31.823 -0.026 0.000 0.991 104 V HN 1.201 nan 8.190 nan 0.000 0.437 105 A N 3.253 126.078 122.820 0.009 0.000 2.356 105 A HA 0.764 5.116 4.320 0.053 0.000 0.323 105 A C 1.083 178.684 177.584 0.029 0.000 1.119 105 A CA -0.094 51.953 52.037 0.018 0.000 0.790 105 A CB 1.583 20.593 19.000 0.017 0.000 1.273 105 A HN 0.985 nan 8.150 nan 0.000 0.452 106 G N -0.019 108.801 108.800 0.033 0.000 3.155 106 G HA2 0.516 4.508 3.960 0.053 0.000 0.213 106 G HA3 0.516 4.508 3.960 0.053 0.000 0.213 106 G C 0.895 175.807 174.900 0.019 0.000 1.196 106 G CA 0.952 46.069 45.100 0.029 0.000 0.846 106 G HN 2.195 nan 8.290 nan 0.000 0.516 107 G N -1.908 106.904 108.800 0.020 0.000 2.549 107 G HA2 0.416 4.408 3.960 0.053 0.000 0.404 107 G HA3 0.416 4.408 3.960 0.053 0.000 0.404 107 G C 0.762 175.671 174.900 0.016 0.000 1.292 107 G CA 0.177 45.284 45.100 0.013 0.000 0.935 107 G HN 2.057 nan 8.290 nan 0.000 0.512 108 G N -0.742 108.065 108.800 0.011 0.000 2.531 108 G HA2 -0.105 3.887 3.960 0.053 0.000 0.274 108 G HA3 -0.105 3.887 3.960 0.053 0.000 0.274 108 G C 0.494 175.403 174.900 0.015 0.000 1.159 108 G CA 1.178 46.286 45.100 0.013 0.000 0.969 108 G HN 1.613 nan 8.290 nan 0.000 0.554 109 D N 2.060 122.469 120.400 0.016 0.000 2.368 109 D HA 0.360 5.032 4.640 0.053 0.000 0.218 109 D C 1.327 177.637 176.300 0.016 0.000 1.112 109 D CA 0.857 54.866 54.000 0.015 0.000 0.834 109 D CB -0.068 40.740 40.800 0.013 0.000 0.953 109 D HN 0.703 nan 8.370 nan 0.000 0.505 110 G N -0.631 108.181 108.800 0.019 0.000 2.527 110 G HA2 0.423 4.415 3.960 0.053 0.000 0.248 110 G HA3 0.423 4.415 3.960 0.053 0.000 0.248 110 G C 1.001 175.909 174.900 0.013 0.000 1.231 110 G CA 0.307 45.418 45.100 0.019 0.000 0.838 110 G HN 0.240 nan 8.290 nan 0.000 0.570 111 G N 0.344 109.146 108.800 0.004 0.000 3.031 111 G HA2 -0.238 3.754 3.960 0.053 0.000 0.198 111 G HA3 -0.238 3.754 3.960 0.053 0.000 0.198 111 G C 1.288 176.178 174.900 -0.016 0.000 1.242 111 G CA 0.354 45.449 45.100 -0.007 0.000 0.878 111 G HN 0.497 nan 8.290 nan 0.000 0.493 112 I N 2.362 122.925 120.570 -0.011 0.000 2.226 112 I HA -0.078 4.124 4.170 0.053 0.000 0.245 112 I C 2.462 178.568 176.117 -0.019 0.000 1.100 112 I CA 1.724 63.015 61.300 -0.016 0.000 1.374 112 I CB -1.175 36.818 38.000 -0.011 0.000 1.057 112 I HN 0.266 nan 8.210 nan 0.000 0.413 113 N N 1.281 119.974 118.700 -0.011 0.000 2.104 113 N HA -0.131 4.641 4.740 0.053 0.000 0.190 113 N C 1.930 177.429 175.510 -0.019 0.000 1.024 113 N CA 1.680 54.725 53.050 -0.009 0.000 0.853 113 N CB -0.202 38.289 38.487 0.005 0.000 1.008 113 N HN 0.354 nan 8.380 nan 0.000 0.424 114 A N 1.099 123.904 122.820 -0.024 0.000 1.877 114 A HA -0.096 4.256 4.320 0.053 0.000 0.216 114 A C 2.200 179.753 177.584 -0.052 0.000 1.186 114 A CA 0.959 52.970 52.037 -0.043 0.000 0.620 114 A CB -0.683 18.281 19.000 -0.059 0.000 0.822 114 A HN 0.127 nan 8.150 nan 0.000 0.443 115 L N 0.669 121.863 121.223 -0.049 0.000 1.990 115 L HA -0.215 4.157 4.340 0.053 0.000 0.213 115 L C 2.142 178.979 176.870 -0.056 0.000 1.072 115 L CA 2.061 56.868 54.840 -0.054 0.000 0.755 115 L CB -1.268 40.762 42.059 -0.048 0.000 0.889 115 L HN 0.390 nan 8.230 nan 0.000 0.432 116 N N -0.583 118.089 118.700 -0.046 0.000 2.120 116 N HA -0.212 4.560 4.740 0.053 0.000 0.188 116 N C 1.681 177.160 175.510 -0.053 0.000 1.024 116 N CA 1.434 54.456 53.050 -0.046 0.000 0.852 116 N CB -0.666 37.800 38.487 -0.035 0.000 1.003 116 N HN 0.505 nan 8.380 nan 0.000 0.424 117 N N 0.505 119.177 118.700 -0.048 0.000 2.061 117 N HA -0.145 4.628 4.740 0.053 0.000 0.193 117 N C 1.608 177.075 175.510 -0.072 0.000 1.030 117 N CA 1.190 54.208 53.050 -0.052 0.000 0.856 117 N CB 0.011 38.474 38.487 -0.041 0.000 1.023 117 N HN 0.180 nan 8.380 nan 0.000 0.424 118 M N 0.146 119.700 119.600 -0.078 0.000 2.132 118 M HA -0.099 4.413 4.480 0.053 0.000 0.263 118 M C 2.464 178.698 176.300 -0.109 0.000 1.065 118 M CA 1.106 56.347 55.300 -0.098 0.000 1.122 118 M CB -0.235 32.309 32.600 -0.092 0.000 1.365 118 M HN 0.140 nan 8.290 nan 0.000 0.411 119 R N 0.084 120.528 120.500 -0.093 0.000 2.081 119 R HA -0.117 4.255 4.340 0.053 0.000 0.235 119 R C 1.943 178.183 176.300 -0.101 0.000 1.131 119 R CA 1.924 57.967 56.100 -0.096 0.000 0.960 119 R CB -0.262 29.990 30.300 -0.080 0.000 0.856 119 R HN 0.268 nan 8.270 nan 0.000 0.436 120 T N 0.280 114.780 114.554 -0.090 0.000 2.746 120 T HA -0.095 4.287 4.350 0.053 0.000 0.267 120 T C 1.794 176.429 174.700 -0.109 0.000 1.039 120 T CA 1.452 63.499 62.100 -0.089 0.000 1.142 120 T CB -0.110 68.715 68.868 -0.071 0.000 0.866 120 T HN 0.040 nan 8.240 nan 0.000 0.444 121 V N 1.484 121.325 119.914 -0.121 0.000 2.427 121 V HA -0.122 4.030 4.120 0.053 0.000 0.248 121 V C 2.569 178.540 176.094 -0.205 0.000 1.051 121 V CA 1.242 63.452 62.300 -0.151 0.000 1.048 121 V CB -0.502 31.230 31.823 -0.153 0.000 0.666 121 V HN 0.426 nan 8.190 nan 0.000 0.456 122 M N -0.601 118.870 119.600 -0.216 0.000 2.132 122 M HA -0.104 4.408 4.480 0.053 0.000 0.263 122 M C 2.302 178.490 176.300 -0.188 0.000 1.065 122 M CA 1.521 56.662 55.300 -0.266 0.000 1.122 122 M CB -1.217 31.255 32.600 -0.214 0.000 1.365 122 M HN 0.250 nan 8.290 nan 0.000 0.411 123 R N 0.180 120.591 120.500 -0.149 0.000 2.152 123 R HA -0.098 4.274 4.340 0.053 0.000 0.232 123 R C 2.014 178.218 176.300 -0.160 0.000 1.117 123 R CA 1.500 57.511 56.100 -0.149 0.000 0.981 123 R CB -0.413 29.805 30.300 -0.137 0.000 0.870 123 R HN 0.439 nan 8.270 nan 0.000 0.451 124 G N 0.159 108.876 108.800 -0.139 0.000 2.443 124 G HA2 -0.167 3.825 3.960 0.053 0.000 0.219 124 G HA3 -0.167 3.825 3.960 0.053 0.000 0.219 124 G C 1.108 175.963 174.900 -0.075 0.000 1.131 124 G CA 0.930 45.964 45.100 -0.110 0.000 0.775 124 G HN 0.338 nan 8.290 nan 0.000 0.547 125 V N -4.594 115.264 119.914 -0.095 0.000 3.342 125 V HA 0.461 4.613 4.120 0.053 0.000 0.322 125 V C 0.872 177.039 176.094 0.121 0.000 1.370 125 V CA -0.726 61.567 62.300 -0.012 0.000 1.170 125 V CB -1.403 30.353 31.823 -0.111 0.000 1.101 125 V HN 0.393 nan 8.190 nan 0.000 0.442 126 Y N -0.235 120.019 120.300 -0.076 0.000 4.272 126 Y HA -0.261 4.321 4.550 0.053 0.000 0.232 126 Y C 1.137 177.010 175.900 -0.045 0.000 1.149 126 Y CA 0.182 58.228 58.100 -0.090 0.000 1.961 126 Y CB -1.266 37.096 38.460 -0.164 0.000 1.611 126 Y HN 0.743 nan 8.280 nan 0.000 0.682 127 A N 0.883 123.766 122.820 0.105 0.000 2.332 127 A HA 0.436 4.788 4.320 0.053 0.000 0.258 127 A C 0.418 178.072 177.584 0.115 0.000 1.087 127 A CA 0.158 52.281 52.037 0.143 0.000 0.802 127 A CB 0.284 19.332 19.000 0.081 0.000 1.042 127 A HN 0.442 nan 8.150 nan 0.000 0.489 128 N N 1.325 120.116 118.700 0.153 0.000 2.801 128 N HA 0.299 5.071 4.740 0.053 0.000 0.235 128 N C -1.005 174.506 175.510 0.002 0.000 1.069 128 N CA -0.237 52.887 53.050 0.123 0.000 0.946 128 N CB 0.141 38.755 38.487 0.212 0.000 1.212 128 N HN 0.257 nan 8.380 nan 0.000 0.509 129 V N 5.228 125.112 119.914 -0.049 0.000 2.439 129 V HA 0.139 4.291 4.120 0.053 0.000 0.271 129 V C 1.297 177.257 176.094 -0.223 0.000 1.040 129 V CA -0.727 61.501 62.300 -0.121 0.000 1.002 129 V CB -0.405 31.357 31.823 -0.103 0.000 1.000 129 V HN 0.487 nan 8.190 nan 0.000 0.477 130 I N 4.029 124.373 120.570 -0.376 0.000 2.836 130 I HA 0.252 4.454 4.170 0.053 0.000 0.285 130 I C -1.409 174.505 176.117 -0.339 0.000 1.174 130 I CA -1.348 59.562 61.300 -0.649 0.000 1.405 130 I CB 0.136 37.623 38.000 -0.855 0.000 1.385 130 I HN 0.332 nan 8.210 nan 0.000 0.594 131 P HA -0.174 nan 4.420 nan 0.000 0.214 131 P C 0.011 177.253 177.300 -0.097 0.000 1.163 131 P CA 1.363 64.398 63.100 -0.109 0.000 0.883 131 P CB 0.021 31.707 31.700 -0.024 0.000 0.788 132 K N 1.103 121.443 120.400 -0.099 0.000 2.447 132 K HA 0.007 4.359 4.320 0.053 0.000 0.281 132 K C 0.201 176.749 176.600 -0.086 0.000 1.031 132 K CA 0.146 56.390 56.287 -0.071 0.000 1.019 132 K CB -0.025 32.444 32.500 -0.051 0.000 0.918 132 K HN 0.168 nan 8.250 nan 0.000 0.476 133 Q N 3.171 122.930 119.800 -0.067 0.000 2.451 133 Q HA 0.584 4.956 4.340 0.053 0.000 0.281 133 Q C -1.654 174.310 176.000 -0.060 0.000 1.099 133 Q CA -1.294 54.468 55.803 -0.068 0.000 0.806 133 Q CB 1.580 30.279 28.738 -0.066 0.000 1.419 133 Q HN 0.396 nan 8.270 nan 0.000 0.427 134 L N 1.144 122.329 121.223 -0.063 0.000 2.408 134 L HA 0.575 4.947 4.340 0.053 0.000 0.268 134 L C -1.578 175.252 176.870 -0.068 0.000 0.986 134 L CA -0.711 54.087 54.840 -0.070 0.000 0.820 134 L CB 2.534 44.549 42.059 -0.073 0.000 1.303 134 L HN 0.676 nan 8.230 nan 0.000 0.411 135 V N 5.763 125.632 119.914 -0.073 0.000 2.384 135 V HA 0.481 4.633 4.120 0.053 0.000 0.287 135 V C -0.210 175.844 176.094 -0.068 0.000 1.020 135 V CA -0.559 61.710 62.300 -0.051 0.000 0.850 135 V CB 1.539 33.349 31.823 -0.021 0.000 0.987 135 V HN 0.529 nan 8.190 nan 0.000 0.436 136 L N 5.708 126.915 121.223 -0.026 0.000 2.295 136 L HA 0.633 5.005 4.340 0.053 0.000 0.285 136 L C 0.020 176.997 176.870 0.179 0.000 1.035 136 L CA -0.734 54.133 54.840 0.044 0.000 0.806 136 L CB 1.553 43.617 42.059 0.009 0.000 1.214 136 L HN 0.462 nan 8.230 nan 0.000 0.426 137 K N 2.966 123.626 120.400 0.434 0.000 2.211 137 K HA 0.420 4.773 4.320 0.053 0.000 0.237 137 K C -1.757 174.870 176.600 0.044 0.000 1.002 137 K CA -2.300 54.079 56.287 0.153 0.000 0.885 137 K CB 1.008 33.539 32.500 0.053 0.000 1.136 137 K HN 0.061 nan 8.250 nan 0.000 0.448 138 P HA -0.174 nan 4.420 nan 0.000 0.217 138 P C 1.389 178.644 177.300 -0.075 0.000 1.148 138 P CA 0.772 63.856 63.100 -0.027 0.000 0.828 138 P CB 0.281 31.966 31.700 -0.025 0.000 0.783 139 V N -0.814 118.994 119.914 -0.176 0.000 2.626 139 V HA -0.232 3.920 4.120 0.053 0.000 0.252 139 V C 1.615 177.564 176.094 -0.242 0.000 1.067 139 V CA 1.978 64.135 62.300 -0.238 0.000 1.081 139 V CB -1.146 30.477 31.823 -0.332 0.000 0.686 139 V HN 0.244 nan 8.190 nan 0.000 0.468 140 H N -0.861 118.190 119.070 -0.031 0.000 2.547 140 H HA 0.287 4.875 4.556 0.052 0.000 0.266 140 H C 0.124 175.414 175.328 -0.063 0.000 0.988 140 H CA -0.082 55.938 56.048 -0.047 0.000 1.147 140 H CB 0.279 30.015 29.762 -0.044 0.000 1.365 140 H HN 0.266 nan 8.280 nan 0.000 0.589 141 I N 1.229 121.816 120.570 0.029 0.000 2.378 141 I HA 0.081 4.284 4.170 0.053 0.000 0.291 141 I C -0.294 175.813 176.117 -0.016 0.000 0.992 141 I CA -0.774 60.526 61.300 -0.000 0.000 1.154 141 I CB 1.617 39.623 38.000 0.010 0.000 1.315 141 I HN 0.084 nan 8.210 nan 0.000 0.448 142 D N 6.444 126.829 120.400 -0.025 0.000 2.499 142 D HA 0.217 4.889 4.640 0.053 0.000 0.225 142 D C 0.974 177.271 176.300 -0.005 0.000 1.124 142 D CA -0.291 53.698 54.000 -0.018 0.000 0.938 142 D CB 1.142 41.926 40.800 -0.026 0.000 1.014 142 D HN 0.239 nan 8.370 nan 0.000 0.517 143 V N 3.611 123.527 119.914 0.003 0.000 2.261 143 V HA -0.215 3.937 4.120 0.053 0.000 0.246 143 V C 2.414 178.519 176.094 0.017 0.000 1.047 143 V CA 1.804 64.114 62.300 0.016 0.000 1.015 143 V CB -0.410 31.427 31.823 0.022 0.000 0.642 143 V HN 0.614 nan 8.190 nan 0.000 0.446 144 E N 0.427 120.633 120.200 0.011 0.000 2.204 144 E HA -0.219 4.163 4.350 0.053 0.000 0.195 144 E C 1.178 177.785 176.600 0.012 0.000 0.990 144 E CA 1.236 57.642 56.400 0.011 0.000 0.821 144 E CB -0.555 29.149 29.700 0.006 0.000 0.750 144 E HN 0.583 nan 8.360 nan 0.000 0.477 145 N N 0.670 119.376 118.700 0.010 0.000 2.230 145 N HA 0.216 4.988 4.740 0.053 0.000 0.202 145 N C 0.020 175.541 175.510 0.019 0.000 1.119 145 N CA 0.743 53.801 53.050 0.012 0.000 0.851 145 N CB 0.881 39.372 38.487 0.007 0.000 0.990 145 N HN 0.236 nan 8.380 nan 0.000 0.497 146 A N 0.350 123.183 122.820 0.022 0.000 2.640 146 A HA -0.180 4.172 4.320 0.053 0.000 0.300 146 A C 0.514 178.120 177.584 0.037 0.000 1.499 146 A CA 1.609 53.665 52.037 0.032 0.000 0.759 146 A CB -2.037 16.986 19.000 0.038 0.000 1.048 146 A HN 0.329 nan 8.150 nan 0.000 0.450 147 T N -2.258 112.304 114.554 0.013 0.000 2.711 147 T HA 0.617 4.999 4.350 0.053 0.000 0.302 147 T C 0.007 174.649 174.700 -0.097 0.000 1.373 147 T CA 0.260 62.354 62.100 -0.010 0.000 1.000 147 T CB 1.220 70.094 68.868 0.009 0.000 1.483 147 T HN 1.794 nan 8.240 nan 0.000 0.499 148 V N 1.231 120.983 119.914 -0.271 0.000 2.904 148 V HA 0.917 5.069 4.120 0.053 0.000 0.305 148 V C 0.746 176.715 176.094 -0.210 0.000 1.067 148 V CA -0.441 61.684 62.300 -0.292 0.000 1.044 148 V CB 0.308 31.811 31.823 -0.534 0.000 1.050 148 V HN 1.185 nan 8.190 nan 0.000 0.475 149 A N 2.062 124.817 122.820 -0.108 0.000 2.406 149 A HA 0.323 4.675 4.320 0.053 0.000 0.243 149 A C 1.160 178.705 177.584 -0.065 0.000 1.082 149 A CA -0.121 51.882 52.037 -0.057 0.000 0.786 149 A CB 0.013 19.012 19.000 -0.002 0.000 1.029 149 A HN 0.983 nan 8.150 nan 0.000 0.495 150 E N 1.206 121.385 120.200 -0.035 0.000 2.150 150 E HA -0.176 4.206 4.350 0.053 0.000 0.193 150 E C 1.279 177.878 176.600 -0.001 0.000 0.985 150 E CA 1.455 57.843 56.400 -0.020 0.000 0.814 150 E CB -0.270 29.427 29.700 -0.005 0.000 0.752 150 E HN 0.861 nan 8.360 nan 0.000 0.466 151 N N 0.693 119.403 118.700 0.017 0.000 2.521 151 N HA -0.100 4.672 4.740 0.053 0.000 0.188 151 N C 1.302 176.838 175.510 0.044 0.000 1.146 151 N CA 0.381 53.455 53.050 0.039 0.000 0.893 151 N CB -0.012 38.509 38.487 0.057 0.000 0.975 151 N HN 0.124 nan 8.380 nan 0.000 0.451 152 I N -0.457 120.124 120.570 0.019 0.000 4.139 152 I HA 0.191 4.394 4.170 0.053 0.000 0.335 152 I C 1.523 177.617 176.117 -0.039 0.000 1.327 152 I CA -0.019 61.259 61.300 -0.036 0.000 1.112 152 I CB 0.164 38.120 38.000 -0.074 0.000 1.058 152 I HN -0.093 nan 8.210 nan 0.000 0.396 153 K N 0.303 120.691 120.400 -0.020 0.000 2.097 153 K HA -0.221 4.131 4.320 0.053 0.000 0.206 153 K C 1.831 178.480 176.600 0.082 0.000 1.049 153 K CA 1.563 57.872 56.287 0.037 0.000 0.933 153 K CB 0.010 32.545 32.500 0.058 0.000 0.717 153 K HN 0.180 nan 8.250 nan 0.000 0.442 154 E N 0.968 121.198 120.200 0.050 0.000 2.072 154 E HA -0.105 4.277 4.350 0.053 0.000 0.191 154 E C 1.778 178.404 176.600 0.044 0.000 0.985 154 E CA 1.515 57.946 56.400 0.052 0.000 0.801 154 E CB -0.049 29.672 29.700 0.035 0.000 0.750 154 E HN 0.063 nan 8.360 nan 0.000 0.452 155 S N -0.011 115.698 115.700 0.015 0.000 2.368 155 S HA -0.105 4.397 4.470 0.053 0.000 0.225 155 S C 1.957 176.564 174.600 0.012 0.000 1.030 155 S CA 1.238 59.435 58.200 -0.006 0.000 0.999 155 S CB -0.305 62.862 63.200 -0.056 0.000 0.844 155 S HN 0.308 nan 8.310 nan 0.000 0.459 156 I N 1.350 121.946 120.570 0.044 0.000 2.252 156 I HA -0.200 4.002 4.170 0.053 0.000 0.245 156 I C 2.527 178.711 176.117 0.112 0.000 1.102 156 I CA 1.170 62.523 61.300 0.089 0.000 1.385 156 I CB -0.297 37.818 38.000 0.192 0.000 1.064 156 I HN 0.261 nan 8.210 nan 0.000 0.414 157 K N 1.415 121.909 120.400 0.156 0.000 2.032 157 K HA -0.228 4.124 4.320 0.053 0.000 0.209 157 K C 1.932 178.585 176.600 0.088 0.000 1.048 157 K CA 1.720 58.116 56.287 0.182 0.000 0.927 157 K CB -0.022 32.581 32.500 0.172 0.000 0.712 157 K HN 0.320 nan 8.250 nan 0.000 0.441 158 E N 0.490 120.724 120.200 0.057 0.000 2.077 158 E HA -0.219 4.163 4.350 0.053 0.000 0.193 158 E C 2.046 178.650 176.600 0.007 0.000 0.989 158 E CA 1.181 57.600 56.400 0.032 0.000 0.800 158 E CB -0.146 29.568 29.700 0.023 0.000 0.746 158 E HN 0.216 nan 8.360 nan 0.000 0.452 159 L N 0.734 121.951 121.223 -0.010 0.000 2.012 159 L HA -0.177 4.195 4.340 0.053 0.000 0.210 159 L C 2.241 179.065 176.870 -0.076 0.000 1.073 159 L CA 1.473 56.287 54.840 -0.043 0.000 0.748 159 L CB -0.302 41.729 42.059 -0.046 0.000 0.891 159 L HN -0.048 nan 8.230 nan 0.000 0.431 160 V N -0.443 119.398 119.914 -0.121 0.000 2.427 160 V HA -0.232 3.920 4.120 0.053 0.000 0.248 160 V C 2.474 178.470 176.094 -0.163 0.000 1.051 160 V CA 1.870 64.019 62.300 -0.252 0.000 1.048 160 V CB -0.662 30.779 31.823 -0.638 0.000 0.666 160 V HN 0.491 nan 8.190 nan 0.000 0.456 161 E N -0.056 120.103 120.200 -0.068 0.000 2.106 161 E HA -0.260 4.122 4.350 0.053 0.000 0.192 161 E C 2.248 178.869 176.600 0.034 0.000 0.984 161 E CA 1.320 57.719 56.400 -0.000 0.000 0.806 161 E CB -0.049 29.675 29.700 0.041 0.000 0.750 161 E HN 0.721 nan 8.360 nan 0.000 0.458 162 E N 0.842 121.069 120.200 0.045 0.000 2.106 162 E HA -0.196 4.186 4.350 0.053 0.000 0.192 162 E C 2.152 178.855 176.600 0.171 0.000 0.984 162 E CA 0.471 56.946 56.400 0.125 0.000 0.806 162 E CB 0.046 29.803 29.700 0.096 0.000 0.750 162 E HN 0.094 nan 8.360 nan 0.000 0.458 163 L N 0.715 121.957 121.223 0.032 0.000 2.017 163 L HA -0.136 4.236 4.340 0.053 0.000 0.208 163 L C 2.232 179.146 176.870 0.074 0.000 1.073 163 L CA 1.955 56.801 54.840 0.010 0.000 0.745 163 L CB -0.627 41.390 42.059 -0.070 0.000 0.894 163 L HN 0.023 nan 8.230 nan 0.000 0.432 164 S N -0.519 115.200 115.700 0.032 0.000 2.368 164 S HA -0.245 4.257 4.470 0.053 0.000 0.225 164 S C 1.940 176.582 174.600 0.070 0.000 1.030 164 S CA 1.735 59.956 58.200 0.035 0.000 0.999 164 S CB -0.487 62.718 63.200 0.008 0.000 0.844 164 S HN 0.626 nan 8.310 nan 0.000 0.459 165 M N 0.379 120.036 119.600 0.096 0.000 2.080 165 M HA -0.152 4.360 4.480 0.053 0.000 0.260 165 M C 1.584 177.914 176.300 0.050 0.000 1.068 165 M CA 1.806 57.144 55.300 0.064 0.000 1.109 165 M CB -0.315 32.327 32.600 0.069 0.000 1.342 165 M HN 0.249 nan 8.290 nan 0.000 0.405 166 F N 0.648 120.591 119.950 -0.012 0.000 2.216 166 F HA -0.084 4.476 4.527 0.055 0.000 0.300 166 F C 2.635 178.432 175.800 -0.004 0.000 1.085 166 F CA 1.531 59.527 58.000 -0.007 0.000 1.326 166 F CB -0.864 38.135 39.000 -0.002 0.000 1.027 166 F HN 0.289 nan 8.300 nan 0.000 0.497 167 A N -0.155 122.766 122.820 0.169 0.000 1.898 167 A HA -0.163 4.189 4.320 0.053 0.000 0.216 167 A C 2.173 179.784 177.584 0.046 0.000 1.181 167 A CA 1.367 53.460 52.037 0.093 0.000 0.620 167 A CB -0.483 18.556 19.000 0.065 0.000 0.819 167 A HN 0.312 nan 8.150 nan 0.000 0.442 168 K N -0.090 120.326 120.400 0.027 0.000 2.288 168 K HA 0.185 4.537 4.320 0.053 0.000 0.201 168 K C 1.144 177.732 176.600 -0.020 0.000 1.048 168 K CA 0.378 56.666 56.287 0.002 0.000 0.956 168 K CB -0.283 32.216 32.500 -0.002 0.000 0.746 168 K HN 0.494 nan 8.250 nan 0.000 0.461 169 A N 0.000 122.797 122.820 -0.039 0.000 2.254 169 A HA 0.000 4.352 4.320 0.053 0.000 0.244 169 A CA 0.000 51.992 52.037 -0.074 0.000 0.836 169 A CB 0.000 18.910 19.000 -0.150 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486