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 3djc_1_F DATA FIRST_RESID 1 DATA SEQUENCE LILCIDVGNS HIYGGVFDGD EIKLRFRHTS KVSTSDELGI FLKSVLRENN DATA SEQUENCE CSPETIRKIA ICSVVPQVDY SLRSACVKYF SIDPFLLQAG VKTGLNIKYR DATA SEQUENCE NPVEVGADRI ANAIAATHSF PNQNIIVIDF GTATTFCAIS HKKAYLGGAI DATA SEQUENCE LPGLRLSADA LSKNTXXXXX VEIIKTESVV GRSTIESIQS GVYYGVLGAC DATA SEQUENCE KELIQRIHHE AFNGDQILIL ATGGFASLFD KQGLYDHLVP DLVLQGIRLA DATA SEQUENCE AMMNTA 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.885 176.870 0.025 0.000 1.165 1 L CA 0.000 54.858 54.840 0.030 0.000 0.813 1 L CB 0.000 42.076 42.059 0.028 0.000 0.961 2 I N 3.791 124.393 120.570 0.053 0.000 2.377 2 I HA 0.440 4.611 4.170 0.002 0.000 0.293 2 I C -0.948 175.224 176.117 0.092 0.000 0.987 2 I CA -0.730 60.593 61.300 0.039 0.000 1.185 2 I CB 1.847 39.834 38.000 -0.022 0.000 1.341 2 I HN 0.603 nan 8.210 nan 0.000 0.455 3 L N 8.863 130.104 121.223 0.030 0.000 2.277 3 L HA 0.428 4.769 4.340 0.002 0.000 0.284 3 L C -0.922 175.975 176.870 0.045 0.000 1.028 3 L CA -0.026 54.834 54.840 0.033 0.000 0.835 3 L CB 0.636 42.655 42.059 -0.067 0.000 1.215 3 L HN 0.556 nan 8.230 nan 0.000 0.425 4 C N 6.347 125.701 119.300 0.090 0.000 2.255 4 C HA 0.563 5.024 4.460 0.002 0.000 0.326 4 C C 0.307 175.278 174.990 -0.032 0.000 1.258 4 C CA -0.866 58.190 59.018 0.063 0.000 1.676 4 C CB -0.445 27.392 27.740 0.161 0.000 2.314 4 C HN 0.685 nan 8.230 nan 0.000 0.509 5 I N 3.101 123.661 120.570 -0.017 0.000 2.377 5 I HA 0.327 4.498 4.170 0.002 0.000 0.293 5 I C -0.414 175.693 176.117 -0.017 0.000 0.987 5 I CA 0.190 61.465 61.300 -0.041 0.000 1.185 5 I CB 1.378 39.392 38.000 0.023 0.000 1.341 5 I HN 0.550 nan 8.210 nan 0.000 0.455 6 D N 5.816 126.206 120.400 -0.017 0.000 2.408 6 D HA 0.392 5.033 4.640 0.002 0.000 0.243 6 D C -1.096 175.246 176.300 0.070 0.000 1.075 6 D CA -0.326 53.702 54.000 0.046 0.000 0.832 6 D CB 1.844 42.707 40.800 0.105 0.000 1.162 6 D HN 0.110 nan 8.370 nan 0.000 0.515 7 V N 4.214 124.159 119.914 0.053 0.000 2.318 7 V HA 0.696 4.817 4.120 0.002 0.000 0.271 7 V C 1.169 177.293 176.094 0.050 0.000 1.030 7 V CA -0.431 61.904 62.300 0.058 0.000 0.844 7 V CB 0.781 32.628 31.823 0.040 0.000 1.015 7 V HN 0.625 nan 8.190 nan 0.000 0.460 8 G N 3.183 112.021 108.800 0.063 0.000 2.642 8 G HA2 0.273 4.234 3.960 0.002 0.000 0.291 8 G HA3 0.273 4.234 3.960 0.002 0.000 0.291 8 G C 0.416 175.324 174.900 0.015 0.000 1.345 8 G CA -0.562 44.559 45.100 0.036 0.000 1.043 8 G HN 0.607 nan 8.290 nan 0.000 0.528 9 N N -0.947 117.748 118.700 -0.008 0.000 2.376 9 N HA -0.036 4.705 4.740 0.002 0.000 0.177 9 N C 2.238 177.708 175.510 -0.066 0.000 1.024 9 N CA 1.241 54.278 53.050 -0.023 0.000 0.893 9 N CB 0.274 38.751 38.487 -0.016 0.000 0.980 9 N HN 0.406 nan 8.380 nan 0.000 0.439 10 S N -0.947 114.673 115.700 -0.132 0.000 2.502 10 S HA 0.151 4.622 4.470 0.002 0.000 0.228 10 S C 0.362 174.684 174.600 -0.462 0.000 1.061 10 S CA 0.029 58.035 58.200 -0.324 0.000 0.935 10 S CB 0.181 63.121 63.200 -0.434 0.000 0.809 10 S HN 0.099 nan 8.310 nan 0.000 0.510 11 H N -0.130 118.947 119.070 0.012 0.000 2.865 11 H HA 0.547 5.104 4.556 0.002 0.000 0.372 11 H C -1.227 174.142 175.328 0.068 0.000 1.173 11 H CA -1.150 54.915 56.048 0.029 0.000 1.147 11 H CB 1.414 31.184 29.762 0.014 0.000 1.805 11 H HN 0.153 nan 8.280 nan 0.000 0.553 12 I N 2.583 123.308 120.570 0.258 0.000 2.307 12 I HA 0.037 4.208 4.170 0.002 0.000 0.287 12 I C -0.741 175.495 176.117 0.200 0.000 1.054 12 I CA -0.483 60.937 61.300 0.199 0.000 1.218 12 I CB 0.210 38.316 38.000 0.176 0.000 1.398 12 I HN 0.301 nan 8.210 nan 0.000 0.475 13 Y N 6.295 126.580 120.300 -0.025 0.000 2.328 13 Y HA 0.740 5.291 4.550 0.002 0.000 0.337 13 Y C 0.212 175.922 175.900 -0.317 0.000 1.008 13 Y CA -0.945 57.056 58.100 -0.164 0.000 1.129 13 Y CB 1.388 39.790 38.460 -0.096 0.000 1.185 13 Y HN 0.490 nan 8.280 nan 0.000 0.476 14 G N 2.088 110.213 108.800 -1.125 0.000 2.569 14 G HA2 0.639 4.601 3.960 0.002 0.000 0.300 14 G HA3 0.639 4.601 3.960 0.002 0.000 0.300 14 G C -1.215 172.938 174.900 -1.245 0.000 1.269 14 G CA -0.780 43.570 45.100 -1.249 0.000 0.959 14 G HN 1.052 nan 8.290 nan 0.000 0.478 15 G N -1.195 107.220 108.800 -0.642 0.000 2.728 15 G HA2 0.594 4.555 3.960 0.002 0.000 0.294 15 G HA3 0.594 4.555 3.960 0.002 0.000 0.294 15 G C -1.229 173.537 174.900 -0.223 0.000 1.398 15 G CA -0.168 44.665 45.100 -0.445 0.000 1.183 15 G HN 1.511 nan 8.290 nan 0.000 0.578 16 V N 2.385 122.216 119.914 -0.139 0.000 2.432 16 V HA 0.811 4.932 4.120 0.002 0.000 0.275 16 V C -1.020 174.991 176.094 -0.139 0.000 1.043 16 V CA -0.876 61.402 62.300 -0.036 0.000 0.925 16 V CB 0.442 32.281 31.823 0.027 0.000 0.985 16 V HN 0.417 nan 8.190 nan 0.000 0.466 17 F N 4.339 124.262 119.950 -0.045 0.000 2.410 17 F HA 0.375 4.903 4.527 0.002 0.000 0.349 17 F C 0.582 176.361 175.800 -0.034 0.000 1.117 17 F CA -0.517 57.458 58.000 -0.043 0.000 1.104 17 F CB 1.306 40.273 39.000 -0.055 0.000 1.122 17 F HN 0.655 nan 8.300 nan 0.000 0.483 18 D N 2.981 123.449 120.400 0.113 0.000 2.470 18 D HA 0.377 5.018 4.640 0.002 0.000 0.226 18 D C 1.067 177.422 176.300 0.093 0.000 1.196 18 D CA 1.104 55.150 54.000 0.076 0.000 0.979 18 D CB -0.088 40.732 40.800 0.034 0.000 1.059 18 D HN 0.756 nan 8.370 nan 0.000 0.515 19 G N 4.145 112.997 108.800 0.087 0.000 5.431 19 G HA2 -0.453 3.508 3.960 0.002 0.000 0.322 19 G HA3 -0.453 3.508 3.960 0.002 0.000 0.322 19 G C 1.051 175.989 174.900 0.063 0.000 1.370 19 G CA 0.619 45.745 45.100 0.044 0.000 0.963 19 G HN 0.556 nan 8.290 nan 0.000 0.797 20 D N 1.233 121.700 120.400 0.112 0.000 2.482 20 D HA 0.193 4.834 4.640 0.002 0.000 0.251 20 D C 0.808 177.277 176.300 0.281 0.000 1.073 20 D CA 0.991 55.070 54.000 0.132 0.000 0.892 20 D CB 0.236 41.071 40.800 0.058 0.000 1.202 20 D HN 0.704 nan 8.370 nan 0.000 0.496 21 E N 0.821 121.137 120.200 0.192 0.000 2.166 21 E HA 0.342 4.693 4.350 0.002 0.000 0.275 21 E C -0.508 176.061 176.600 -0.051 0.000 0.941 21 E CA -0.814 55.637 56.400 0.085 0.000 0.784 21 E CB 2.082 31.803 29.700 0.034 0.000 1.115 21 E HN -0.016 nan 8.360 nan 0.000 0.399 22 I N 3.196 123.611 120.570 -0.258 0.000 2.587 22 I HA -0.027 4.144 4.170 0.002 0.000 0.284 22 I C 1.474 177.457 176.117 -0.223 0.000 1.134 22 I CA 0.403 61.420 61.300 -0.472 0.000 1.410 22 I CB 0.359 38.025 38.000 -0.557 0.000 1.392 22 I HN 0.625 nan 8.210 nan 0.000 0.545 23 K N 4.926 125.218 120.400 -0.181 0.000 2.334 23 K HA 0.308 4.629 4.320 0.002 0.000 0.195 23 K C -0.444 176.112 176.600 -0.074 0.000 1.045 23 K CA 0.246 56.479 56.287 -0.091 0.000 1.004 23 K CB 0.498 32.966 32.500 -0.053 0.000 0.837 23 K HN 0.505 nan 8.250 nan 0.000 0.510 24 L N 0.778 121.943 121.223 -0.097 0.000 2.549 24 L HA 0.366 4.707 4.340 0.002 0.000 0.259 24 L C -2.016 174.821 176.870 -0.055 0.000 0.934 24 L CA -0.584 54.233 54.840 -0.037 0.000 0.865 24 L CB 1.655 43.720 42.059 0.009 0.000 1.352 24 L HN -0.015 nan 8.230 nan 0.000 0.410 25 R N 2.952 123.448 120.500 -0.007 0.000 2.837 25 R HA 0.840 5.181 4.340 0.002 0.000 0.271 25 R C -1.680 174.698 176.300 0.129 0.000 0.993 25 R CA -0.463 55.602 56.100 -0.058 0.000 0.931 25 R CB 1.934 32.163 30.300 -0.118 0.000 1.206 25 R HN 0.690 nan 8.270 nan 0.000 0.474 26 F N -1.539 118.415 119.950 0.007 0.000 2.711 26 F HA 0.748 5.276 4.527 0.002 0.000 0.313 26 F C -1.279 174.646 175.800 0.208 0.000 1.141 26 F CA -1.277 56.788 58.000 0.108 0.000 0.941 26 F CB 1.774 40.838 39.000 0.106 0.000 1.349 26 F HN 0.600 nan 8.300 nan 0.000 0.464 27 R N 0.797 121.561 120.500 0.440 0.000 2.668 27 R HA 0.402 4.743 4.340 0.002 0.000 0.272 27 R C -1.987 174.507 176.300 0.324 0.000 1.019 27 R CA -0.838 55.423 56.100 0.269 0.000 0.894 27 R CB 2.031 32.330 30.300 -0.002 0.000 1.228 27 R HN 0.958 nan 8.270 nan 0.000 0.460 28 H N 0.498 119.609 119.070 0.068 0.000 2.946 28 H HA 0.372 4.929 4.556 0.002 0.000 0.365 28 H C -1.019 174.316 175.328 0.012 0.000 1.197 28 H CA -0.415 55.536 56.048 -0.162 0.000 1.131 28 H CB 2.441 31.927 29.762 -0.460 0.000 1.849 28 H HN 0.553 nan 8.280 nan 0.000 0.555 29 T N 1.759 116.054 114.554 -0.432 0.000 2.919 29 T HA 0.103 4.454 4.350 0.002 0.000 0.302 29 T C 0.265 175.017 174.700 0.087 0.000 1.031 29 T CA -0.389 61.661 62.100 -0.084 0.000 1.127 29 T CB 0.356 69.110 68.868 -0.189 0.000 0.952 29 T HN 0.515 nan 8.240 nan 0.000 0.540 30 S N 2.832 118.583 115.700 0.084 0.000 2.409 30 S HA 0.581 5.052 4.470 0.002 0.000 0.308 30 S C -0.390 174.240 174.600 0.049 0.000 1.080 30 S CA -1.007 57.246 58.200 0.087 0.000 1.081 30 S CB -0.093 63.140 63.200 0.055 0.000 1.009 30 S HN 0.750 nan 8.310 nan 0.000 0.502 31 K N 0.442 120.884 120.400 0.071 0.000 2.367 31 K HA 0.620 4.941 4.320 0.002 0.000 0.272 31 K C -0.907 175.726 176.600 0.055 0.000 1.046 31 K CA -1.117 55.198 56.287 0.047 0.000 0.895 31 K CB 0.484 33.003 32.500 0.032 0.000 1.512 31 K HN 0.249 nan 8.250 nan 0.000 0.433 32 V N 1.449 121.389 119.914 0.043 0.000 2.420 32 V HA 0.311 4.432 4.120 0.002 0.000 0.274 32 V C -1.026 175.101 176.094 0.054 0.000 1.003 32 V CA 0.813 63.139 62.300 0.044 0.000 1.092 32 V CB -0.512 31.331 31.823 0.033 0.000 1.002 32 V HN 0.712 nan 8.190 nan 0.000 0.473 33 S N 4.036 119.770 115.700 0.057 0.000 2.627 33 S HA 0.744 5.215 4.470 0.002 0.000 0.283 33 S C -0.146 174.488 174.600 0.056 0.000 1.127 33 S CA -0.199 58.033 58.200 0.054 0.000 0.863 33 S CB 2.285 65.511 63.200 0.042 0.000 1.121 33 S HN 1.022 nan 8.310 nan 0.000 0.479 34 T N -0.594 113.993 114.554 0.055 0.000 2.897 34 T HA 0.394 4.745 4.350 0.002 0.000 0.278 34 T C 1.427 176.168 174.700 0.069 0.000 0.981 34 T CA -0.202 61.942 62.100 0.073 0.000 0.973 34 T CB 0.880 69.793 68.868 0.075 0.000 1.092 34 T HN 0.530 nan 8.240 nan 0.000 0.543 35 S N 0.057 115.814 115.700 0.096 0.000 2.419 35 S HA -0.142 4.329 4.470 0.002 0.000 0.233 35 S C 1.244 175.943 174.600 0.164 0.000 1.016 35 S CA 0.980 59.251 58.200 0.119 0.000 0.974 35 S CB -0.565 62.709 63.200 0.123 0.000 0.786 35 S HN 0.740 nan 8.310 nan 0.000 0.492 36 D N 1.580 122.074 120.400 0.157 0.000 2.137 36 D HA -0.010 4.631 4.640 0.002 0.000 0.202 36 D C 2.008 178.285 176.300 -0.038 0.000 0.970 36 D CA 1.000 55.093 54.000 0.156 0.000 0.837 36 D CB -0.216 40.690 40.800 0.177 0.000 0.981 36 D HN 0.560 nan 8.370 nan 0.000 0.475 37 E N 0.571 120.770 120.200 -0.002 0.000 2.077 37 E HA -0.095 4.256 4.350 0.002 0.000 0.193 37 E C 2.354 178.921 176.600 -0.055 0.000 0.989 37 E CA 0.475 56.867 56.400 -0.014 0.000 0.800 37 E CB 0.004 29.718 29.700 0.024 0.000 0.746 37 E HN 0.190 nan 8.360 nan 0.000 0.452 38 L N 0.041 121.221 121.223 -0.071 0.000 2.156 38 L HA -0.066 4.275 4.340 0.002 0.000 0.208 38 L C 2.460 179.274 176.870 -0.093 0.000 1.095 38 L CA 0.948 55.733 54.840 -0.092 0.000 0.770 38 L CB -0.393 41.628 42.059 -0.063 0.000 0.914 38 L HN 0.234 nan 8.230 nan 0.000 0.439 39 G N 0.170 108.809 108.800 -0.268 0.000 2.402 39 G HA2 -0.212 3.749 3.960 0.002 0.000 0.216 39 G HA3 -0.212 3.749 3.960 0.002 0.000 0.216 39 G C 1.485 175.979 174.900 -0.675 0.000 1.162 39 G CA 0.365 45.068 45.100 -0.662 0.000 0.777 39 G HN 0.117 nan 8.290 nan 0.000 0.539 40 I N 0.398 120.631 120.570 -0.561 0.000 2.127 40 I HA -0.098 4.073 4.170 0.002 0.000 0.241 40 I C 2.431 178.464 176.117 -0.141 0.000 1.075 40 I CA 0.756 61.876 61.300 -0.301 0.000 1.334 40 I CB -1.341 36.567 38.000 -0.152 0.000 1.040 40 I HN 0.211 nan 8.210 nan 0.000 0.405 41 F N 1.582 121.423 119.950 -0.182 0.000 2.069 41 F HA -0.237 4.291 4.527 0.002 0.000 0.298 41 F C 2.460 178.157 175.800 -0.172 0.000 1.113 41 F CA 1.717 59.639 58.000 -0.130 0.000 1.214 41 F CB -0.442 38.495 39.000 -0.105 0.000 0.978 41 F HN -0.081 nan 8.300 nan 0.000 0.474 42 L N 0.284 121.475 121.223 -0.053 0.000 2.012 42 L HA -0.279 4.062 4.340 0.002 0.000 0.210 42 L C 2.507 179.313 176.870 -0.106 0.000 1.073 42 L CA 1.849 56.624 54.840 -0.109 0.000 0.748 42 L CB -0.717 41.447 42.059 0.175 0.000 0.891 42 L HN 0.106 nan 8.230 nan 0.000 0.431 43 K N -1.134 119.219 120.400 -0.077 0.000 2.148 43 K HA -0.126 4.195 4.320 0.002 0.000 0.204 43 K C 2.312 178.810 176.600 -0.172 0.000 1.050 43 K CA 1.353 57.569 56.287 -0.118 0.000 0.942 43 K CB -0.073 32.285 32.500 -0.236 0.000 0.724 43 K HN 0.100 nan 8.250 nan 0.000 0.446 44 S N 0.112 115.662 115.700 -0.250 0.000 2.470 44 S HA 0.000 4.471 4.470 0.002 0.000 0.222 44 S C 1.669 176.060 174.600 -0.348 0.000 1.024 44 S CA 0.094 58.145 58.200 -0.249 0.000 0.931 44 S CB 0.253 63.331 63.200 -0.203 0.000 0.791 44 S HN 0.103 nan 8.310 nan 0.000 0.513 45 V N 1.609 121.168 119.914 -0.591 0.000 2.809 45 V HA 0.064 4.185 4.120 0.002 0.000 0.256 45 V C 1.761 177.592 176.094 -0.438 0.000 1.080 45 V CA 1.233 63.128 62.300 -0.675 0.000 1.102 45 V CB -0.280 30.783 31.823 -1.266 0.000 0.705 45 V HN 0.461 nan 8.190 nan 0.000 0.475 46 L N -0.900 120.119 121.223 -0.340 0.000 2.049 46 L HA -0.033 4.308 4.340 0.002 0.000 0.203 46 L C 2.737 179.535 176.870 -0.119 0.000 1.074 46 L CA 1.454 56.185 54.840 -0.180 0.000 0.749 46 L CB -0.622 41.391 42.059 -0.077 0.000 0.907 46 L HN 0.133 nan 8.230 nan 0.000 0.439 47 R N 0.308 120.739 120.500 -0.115 0.000 2.083 47 R HA -0.197 4.144 4.340 0.002 0.000 0.237 47 R C 2.087 178.338 176.300 -0.081 0.000 1.137 47 R CA 1.567 57.617 56.100 -0.083 0.000 0.951 47 R CB -0.130 30.121 30.300 -0.081 0.000 0.851 47 R HN 0.205 nan 8.270 nan 0.000 0.434 48 E N 0.012 120.149 120.200 -0.105 0.000 2.463 48 E HA -0.078 4.273 4.350 0.002 0.000 0.201 48 E C 0.092 176.650 176.600 -0.071 0.000 1.045 48 E CA 0.676 57.024 56.400 -0.087 0.000 0.872 48 E CB 0.103 29.742 29.700 -0.102 0.000 0.797 48 E HN 0.166 nan 8.360 nan 0.000 0.538 49 N N 0.499 119.153 118.700 -0.077 0.000 2.541 49 N HA 0.086 4.827 4.740 0.002 0.000 0.297 49 N C -0.943 174.544 175.510 -0.038 0.000 1.503 49 N CA -0.037 52.981 53.050 -0.053 0.000 0.919 49 N CB 0.449 38.904 38.487 -0.054 0.000 1.305 49 N HN 0.036 nan 8.380 nan 0.000 0.501 50 N N -0.841 117.838 118.700 -0.035 0.000 2.741 50 N HA -0.194 4.547 4.740 0.002 0.000 0.251 50 N C -0.700 174.798 175.510 -0.020 0.000 1.112 50 N CA 0.681 53.717 53.050 -0.024 0.000 0.750 50 N CB -1.650 36.826 38.487 -0.018 0.000 1.119 50 N HN 0.347 nan 8.380 nan 0.000 0.561 51 C N 0.340 119.625 119.300 -0.024 0.000 2.344 51 C HA 0.598 5.059 4.460 0.002 0.000 0.326 51 C C 0.511 175.498 174.990 -0.006 0.000 1.201 51 C CA -0.679 58.331 59.018 -0.012 0.000 1.410 51 C CB 0.683 28.416 27.740 -0.013 0.000 2.070 51 C HN 0.399 nan 8.230 nan 0.000 0.445 52 S N 5.729 121.432 115.700 0.006 0.000 2.510 52 S HA 0.264 4.735 4.470 0.002 0.000 0.279 52 S C -1.401 173.232 174.600 0.054 0.000 1.284 52 S CA -0.678 57.531 58.200 0.015 0.000 1.059 52 S CB 1.022 64.229 63.200 0.011 0.000 0.901 52 S HN 0.739 nan 8.310 nan 0.000 0.491 53 P HA -0.025 nan 4.420 nan 0.000 0.228 53 P C 0.362 177.808 177.300 0.243 0.000 1.151 53 P CA 0.781 64.012 63.100 0.219 0.000 0.770 53 P CB 0.173 31.930 31.700 0.094 0.000 0.786 54 E N -1.809 118.459 120.200 0.113 0.000 2.442 54 E HA -0.025 4.326 4.350 0.002 0.000 0.195 54 E C 1.510 178.162 176.600 0.088 0.000 1.030 54 E CA 0.858 57.315 56.400 0.096 0.000 0.869 54 E CB -0.930 28.794 29.700 0.040 0.000 0.857 54 E HN 0.249 nan 8.360 nan 0.000 0.505 55 T N 0.556 115.156 114.554 0.076 0.000 3.023 55 T HA 0.043 4.394 4.350 0.002 0.000 0.266 55 T C 0.808 175.540 174.700 0.053 0.000 1.093 55 T CA 0.194 62.325 62.100 0.052 0.000 1.129 55 T CB 0.111 69.001 68.868 0.035 0.000 0.899 55 T HN -0.001 nan 8.240 nan 0.000 0.491 56 I N 3.057 123.672 120.570 0.075 0.000 2.494 56 I HA 0.154 4.325 4.170 0.002 0.000 0.289 56 I C 1.087 177.232 176.117 0.046 0.000 1.106 56 I CA 0.181 61.502 61.300 0.034 0.000 1.369 56 I CB 0.445 38.421 38.000 -0.041 0.000 1.410 56 I HN 0.112 nan 8.210 nan 0.000 0.523 57 R N 4.709 125.221 120.500 0.020 0.000 2.307 57 R HA 0.257 4.598 4.340 0.002 0.000 0.200 57 R C 0.109 176.413 176.300 0.007 0.000 0.893 57 R CA 0.185 56.299 56.100 0.023 0.000 1.042 57 R CB 0.610 30.919 30.300 0.015 0.000 1.059 57 R HN 0.507 nan 8.270 nan 0.000 0.530 58 K N 0.485 120.877 120.400 -0.013 0.000 2.469 58 K HA 0.572 4.893 4.320 0.002 0.000 0.254 58 K C -0.947 175.630 176.600 -0.039 0.000 0.939 58 K CA -0.525 55.750 56.287 -0.020 0.000 0.812 58 K CB 2.896 35.378 32.500 -0.030 0.000 1.301 58 K HN -0.178 nan 8.250 nan 0.000 0.433 59 I N 1.422 121.978 120.570 -0.024 0.000 2.582 59 I HA 0.558 4.729 4.170 0.002 0.000 0.292 59 I C -1.075 175.070 176.117 0.048 0.000 1.066 59 I CA -0.837 60.445 61.300 -0.029 0.000 1.053 59 I CB 2.206 40.153 38.000 -0.089 0.000 1.241 59 I HN 0.651 nan 8.210 nan 0.000 0.421 60 A N 7.373 130.234 122.820 0.068 0.000 2.359 60 A HA 0.879 5.200 4.320 0.002 0.000 0.303 60 A C -0.972 176.676 177.584 0.106 0.000 1.066 60 A CA -0.400 51.744 52.037 0.178 0.000 0.730 60 A CB 0.991 20.117 19.000 0.209 0.000 1.211 60 A HN 0.637 nan 8.150 nan 0.000 0.439 61 I N 1.810 122.413 120.570 0.055 0.000 2.465 61 I HA 0.454 4.625 4.170 0.002 0.000 0.291 61 I C -0.274 175.811 176.117 -0.052 0.000 1.014 61 I CA -0.634 60.661 61.300 -0.009 0.000 1.093 61 I CB 1.878 39.860 38.000 -0.031 0.000 1.267 61 I HN 0.715 nan 8.210 nan 0.000 0.431 62 C N 4.908 124.197 119.300 -0.019 0.000 2.345 62 C HA 0.837 5.298 4.460 0.002 0.000 0.323 62 C C -0.156 174.822 174.990 -0.021 0.000 1.276 62 C CA -0.067 58.932 59.018 -0.031 0.000 1.543 62 C CB 0.784 28.524 27.740 0.000 0.000 2.211 62 C HN 0.868 nan 8.230 nan 0.000 0.493 63 S N 3.260 118.939 115.700 -0.035 0.000 2.546 63 S HA 0.720 5.191 4.470 0.002 0.000 0.274 63 S C -0.210 174.379 174.600 -0.019 0.000 1.121 63 S CA -0.417 57.772 58.200 -0.017 0.000 0.887 63 S CB 2.009 65.199 63.200 -0.016 0.000 1.094 63 S HN 0.915 nan 8.310 nan 0.000 0.474 64 V N 2.890 122.801 119.914 -0.004 0.000 3.473 64 V HA 0.297 4.418 4.120 0.002 0.000 0.253 64 V C -0.272 175.824 176.094 0.003 0.000 1.340 64 V CA 0.362 62.660 62.300 -0.004 0.000 1.103 64 V CB 1.259 33.081 31.823 -0.001 0.000 0.881 64 V HN 0.703 nan 8.190 nan 0.000 0.451 65 V N 2.756 122.676 119.914 0.010 0.000 2.348 65 V HA 0.248 4.369 4.120 0.002 0.000 0.270 65 V C -1.486 174.619 176.094 0.018 0.000 1.037 65 V CA -1.054 61.255 62.300 0.015 0.000 0.872 65 V CB 0.976 32.811 31.823 0.021 0.000 1.002 65 V HN 0.312 nan 8.190 nan 0.000 0.464 66 P HA -0.124 nan 4.420 nan 0.000 0.218 66 P C 1.465 178.787 177.300 0.037 0.000 1.149 66 P CA 0.883 63.996 63.100 0.021 0.000 0.817 66 P CB 0.419 32.126 31.700 0.012 0.000 0.785 67 Q N -0.630 119.190 119.800 0.034 0.000 2.245 67 Q HA -0.042 4.299 4.340 0.002 0.000 0.201 67 Q C 1.761 177.802 176.000 0.068 0.000 0.955 67 Q CA 0.694 56.523 55.803 0.044 0.000 0.870 67 Q CB -0.238 28.515 28.738 0.026 0.000 0.945 67 Q HN 0.010 nan 8.270 nan 0.000 0.461 68 V N 1.187 121.136 119.914 0.057 0.000 2.548 68 V HA -0.219 3.902 4.120 0.002 0.000 0.249 68 V C 1.365 177.499 176.094 0.067 0.000 1.055 68 V CA 1.710 64.045 62.300 0.059 0.000 1.065 68 V CB -0.423 31.429 31.823 0.047 0.000 0.681 68 V HN 0.375 nan 8.190 nan 0.000 0.462 69 D N -0.523 119.917 120.400 0.067 0.000 2.104 69 D HA -0.228 4.413 4.640 0.002 0.000 0.194 69 D C 1.940 178.287 176.300 0.078 0.000 0.994 69 D CA 1.681 55.715 54.000 0.057 0.000 0.830 69 D CB -0.414 40.413 40.800 0.045 0.000 0.959 69 D HN 0.541 nan 8.370 nan 0.000 0.452 70 Y N 1.764 122.067 120.300 0.006 0.000 2.165 70 Y HA -0.273 4.278 4.550 0.001 0.000 0.286 70 Y C 2.561 178.476 175.900 0.024 0.000 1.155 70 Y CA 2.255 60.362 58.100 0.012 0.000 1.164 70 Y CB -0.220 38.246 38.460 0.010 0.000 0.978 70 Y HN 0.036 nan 8.280 nan 0.000 0.513 71 S N -0.566 115.216 115.700 0.137 0.000 2.371 71 S HA -0.165 4.306 4.470 0.002 0.000 0.224 71 S C 1.952 176.566 174.600 0.024 0.000 1.029 71 S CA 1.054 59.299 58.200 0.075 0.000 0.978 71 S CB -1.035 62.233 63.200 0.113 0.000 0.833 71 S HN 0.408 nan 8.310 nan 0.000 0.466 72 L N 3.266 124.505 121.223 0.027 0.000 2.046 72 L HA -0.005 4.336 4.340 0.002 0.000 0.208 72 L C 2.726 179.607 176.870 0.018 0.000 1.077 72 L CA 2.126 56.981 54.840 0.025 0.000 0.747 72 L CB -0.718 41.356 42.059 0.024 0.000 0.896 72 L HN 0.539 nan 8.230 nan 0.000 0.432 73 R N -1.755 118.730 120.500 -0.025 0.000 2.193 73 R HA -0.033 4.308 4.340 0.002 0.000 0.213 73 R C 2.156 178.419 176.300 -0.062 0.000 1.055 73 R CA 1.240 57.314 56.100 -0.043 0.000 0.995 73 R CB -0.783 29.474 30.300 -0.072 0.000 0.893 73 R HN 0.334 nan 8.270 nan 0.000 0.459 74 S N 0.374 116.006 115.700 -0.114 0.000 2.436 74 S HA 0.070 4.541 4.470 0.002 0.000 0.228 74 S C 1.953 176.577 174.600 0.039 0.000 1.014 74 S CA 0.722 58.857 58.200 -0.109 0.000 0.950 74 S CB -0.036 63.041 63.200 -0.205 0.000 0.784 74 S HN 0.571 nan 8.310 nan 0.000 0.504 75 A N 0.025 122.912 122.820 0.111 0.000 1.968 75 A HA -0.056 4.265 4.320 0.002 0.000 0.217 75 A C 2.334 180.129 177.584 0.352 0.000 1.169 75 A CA 1.379 53.578 52.037 0.271 0.000 0.638 75 A CB -1.124 17.987 19.000 0.185 0.000 0.812 75 A HN 0.697 nan 8.150 nan 0.000 0.446 76 C N -1.329 118.118 119.300 0.245 0.000 2.450 76 C HA 0.021 4.482 4.460 0.002 0.000 0.279 76 C C 2.665 177.801 174.990 0.243 0.000 1.335 76 C CA 0.854 60.048 59.018 0.293 0.000 1.749 76 C CB -1.027 26.785 27.740 0.121 0.000 1.963 76 C HN 0.449 nan 8.230 nan 0.000 0.501 77 V N 0.937 120.926 119.914 0.124 0.000 2.346 77 V HA -0.144 3.977 4.120 0.002 0.000 0.244 77 V C 2.512 178.615 176.094 0.016 0.000 1.037 77 V CA 1.797 64.131 62.300 0.057 0.000 1.029 77 V CB -0.585 31.240 31.823 0.004 0.000 0.663 77 V HN 0.519 nan 8.190 nan 0.000 0.454 78 K N -0.889 119.498 120.400 -0.020 0.000 2.103 78 K HA -0.130 4.191 4.320 0.002 0.000 0.204 78 K C 1.903 178.291 176.600 -0.354 0.000 1.052 78 K CA 1.671 57.826 56.287 -0.220 0.000 0.945 78 K CB -0.070 32.233 32.500 -0.329 0.000 0.722 78 K HN 0.532 nan 8.250 nan 0.000 0.443 79 Y N -1.928 118.335 120.300 -0.062 0.000 2.458 79 Y HA 0.158 4.709 4.550 0.002 0.000 0.254 79 Y C 0.673 176.240 175.900 -0.554 0.000 1.120 79 Y CA 0.016 57.948 58.100 -0.281 0.000 1.282 79 Y CB 0.706 38.976 38.460 -0.318 0.000 1.109 79 Y HN -0.020 nan 8.280 nan 0.000 0.526 80 F N -2.192 117.813 119.950 0.092 0.000 2.871 80 F HA 0.192 4.720 4.527 0.002 0.000 0.344 80 F C 0.913 176.725 175.800 0.020 0.000 1.078 80 F CA -0.259 57.772 58.000 0.052 0.000 1.149 80 F CB 0.355 39.387 39.000 0.054 0.000 1.087 80 F HN -0.354 nan 8.300 nan 0.000 0.557 81 S N 1.649 117.435 115.700 0.143 0.000 3.631 81 S HA -0.216 4.255 4.470 0.002 0.000 0.366 81 S C -0.246 174.411 174.600 0.093 0.000 0.993 81 S CA 0.426 58.673 58.200 0.079 0.000 1.167 81 S CB -2.003 61.220 63.200 0.039 0.000 0.909 81 S HN 0.342 nan 8.310 nan 0.000 0.478 82 I N 0.977 121.618 120.570 0.119 0.000 2.468 82 I HA 0.278 4.449 4.170 0.002 0.000 0.285 82 I C -0.336 175.817 176.117 0.060 0.000 1.039 82 I CA -0.635 60.714 61.300 0.082 0.000 1.074 82 I CB 1.721 39.766 38.000 0.074 0.000 1.228 82 I HN -0.044 nan 8.210 nan 0.000 0.436 83 D N 9.004 129.428 120.400 0.039 0.000 2.352 83 D HA 0.257 4.898 4.640 0.002 0.000 0.245 83 D C -2.138 174.182 176.300 0.034 0.000 1.224 83 D CA -1.276 52.739 54.000 0.025 0.000 0.879 83 D CB 0.864 41.675 40.800 0.018 0.000 1.057 83 D HN 0.159 nan 8.370 nan 0.000 0.491 84 P HA 0.182 nan 4.420 nan 0.000 0.277 84 P C -0.443 176.896 177.300 0.064 0.000 1.240 84 P CA -0.711 62.414 63.100 0.043 0.000 0.798 84 P CB 0.485 32.194 31.700 0.015 0.000 0.979 85 F N 3.116 123.046 119.950 -0.033 0.000 2.541 85 F HA 0.161 4.689 4.527 0.001 0.000 0.378 85 F C -0.630 175.151 175.800 -0.032 0.000 1.068 85 F CA -0.266 57.713 58.000 -0.035 0.000 1.199 85 F CB 0.010 38.983 39.000 -0.046 0.000 1.091 85 F HN -0.014 nan 8.300 nan 0.000 0.555 86 L N 8.380 129.155 121.223 -0.747 0.000 2.262 86 L HA 0.244 4.585 4.340 0.002 0.000 0.288 86 L C -0.413 175.844 176.870 -1.021 0.000 1.035 86 L CA -1.002 53.443 54.840 -0.658 0.000 0.820 86 L CB 0.528 42.395 42.059 -0.319 0.000 1.204 86 L HN 0.585 nan 8.230 nan 0.000 0.424 87 L N 4.530 125.249 121.223 -0.839 0.000 2.623 87 L HA 0.179 4.520 4.340 0.002 0.000 0.281 87 L C 0.195 176.907 176.870 -0.264 0.000 1.150 87 L CA 0.862 55.418 54.840 -0.474 0.000 0.965 87 L CB -0.168 41.808 42.059 -0.140 0.000 1.303 87 L HN 0.770 nan 8.230 nan 0.000 0.467 88 Q N 2.889 122.550 119.800 -0.232 0.000 2.633 88 Q HA 0.820 5.161 4.340 0.002 0.000 0.292 88 Q C -0.910 175.037 176.000 -0.089 0.000 1.089 88 Q CA -0.738 54.976 55.803 -0.148 0.000 0.811 88 Q CB 1.965 30.610 28.738 -0.155 0.000 1.472 88 Q HN 0.718 nan 8.270 nan 0.000 0.464 89 A N 0.173 122.955 122.820 -0.064 0.000 2.396 89 A HA 0.545 4.866 4.320 0.002 0.000 0.279 89 A C 0.669 178.236 177.584 -0.027 0.000 1.165 89 A CA 0.833 52.846 52.037 -0.040 0.000 0.824 89 A CB -0.752 18.230 19.000 -0.030 0.000 1.100 89 A HN 0.953 nan 8.150 nan 0.000 0.516 90 G N 1.270 110.061 108.800 -0.015 0.000 2.545 90 G HA2 -0.023 3.938 3.960 0.002 0.000 0.195 90 G HA3 -0.023 3.938 3.960 0.002 0.000 0.195 90 G C 0.516 175.425 174.900 0.014 0.000 1.009 90 G CA 0.304 45.404 45.100 -0.001 0.000 0.703 90 G HN 2.098 nan 8.290 nan 0.000 0.479 91 V N -0.113 119.813 119.914 0.020 0.000 3.185 91 V HA 0.649 4.770 4.120 0.002 0.000 0.305 91 V C 0.763 176.896 176.094 0.066 0.000 1.090 91 V CA -0.138 62.205 62.300 0.071 0.000 1.107 91 V CB 1.417 33.319 31.823 0.133 0.000 1.061 91 V HN 0.429 nan 8.190 nan 0.000 0.480 92 K N 1.465 121.911 120.400 0.076 0.000 2.339 92 K HA 0.307 4.628 4.320 0.002 0.000 0.286 92 K C 0.829 177.455 176.600 0.043 0.000 1.050 92 K CA 0.465 56.778 56.287 0.044 0.000 0.956 92 K CB 1.020 33.534 32.500 0.023 0.000 0.990 92 K HN 1.099 nan 8.250 nan 0.000 0.475 93 T N -0.092 114.478 114.554 0.027 0.000 2.989 93 T HA 0.185 4.537 4.350 0.002 0.000 0.250 93 T C 1.049 175.758 174.700 0.016 0.000 0.981 93 T CA 0.413 62.525 62.100 0.019 0.000 0.980 93 T CB 0.191 69.064 68.868 0.007 0.000 1.133 93 T HN 0.728 nan 8.240 nan 0.000 0.489 94 G N 1.980 110.792 108.800 0.020 0.000 2.256 94 G HA2 0.008 3.969 3.960 0.002 0.000 0.272 94 G HA3 0.008 3.969 3.960 0.002 0.000 0.272 94 G C -0.344 174.579 174.900 0.037 0.000 1.076 94 G CA 0.291 45.407 45.100 0.026 0.000 0.882 94 G HN 1.089 nan 8.290 nan 0.000 0.497 95 L N -3.732 117.514 121.223 0.038 0.000 2.568 95 L HA 0.731 5.072 4.340 0.002 0.000 0.257 95 L C -0.496 176.409 176.870 0.057 0.000 1.024 95 L CA -1.606 53.267 54.840 0.055 0.000 0.854 95 L CB 1.051 43.149 42.059 0.066 0.000 1.460 95 L HN 0.044 nan 8.230 nan 0.000 0.409 96 N N 0.445 119.192 118.700 0.079 0.000 2.430 96 N HA 0.769 5.510 4.740 0.002 0.000 0.292 96 N C -1.296 174.290 175.510 0.127 0.000 1.051 96 N CA -0.520 52.579 53.050 0.081 0.000 0.917 96 N CB 1.958 40.485 38.487 0.067 0.000 1.164 96 N HN 0.507 nan 8.380 nan 0.000 0.484 97 I N 2.107 122.750 120.570 0.121 0.000 2.382 97 I HA 0.208 4.379 4.170 0.002 0.000 0.286 97 I C 0.290 176.516 176.117 0.182 0.000 1.002 97 I CA -0.427 60.985 61.300 0.188 0.000 1.135 97 I CB 1.656 39.724 38.000 0.114 0.000 1.288 97 I HN 0.395 nan 8.210 nan 0.000 0.448 98 K N 4.390 124.919 120.400 0.216 0.000 2.410 98 K HA 0.210 4.531 4.320 0.002 0.000 0.200 98 K C -0.433 176.292 176.600 0.209 0.000 1.023 98 K CA -0.145 56.234 56.287 0.154 0.000 1.149 98 K CB -0.101 32.441 32.500 0.071 0.000 0.859 98 K HN 0.287 nan 8.250 nan 0.000 0.514 99 Y N 0.928 121.277 120.300 0.081 0.000 2.578 99 Y HA -0.077 4.474 4.550 0.002 0.000 0.339 99 Y C 1.637 177.561 175.900 0.040 0.000 1.231 99 Y CA 0.035 58.175 58.100 0.067 0.000 1.461 99 Y CB 0.650 39.173 38.460 0.106 0.000 1.323 99 Y HN -0.078 nan 8.280 nan 0.000 0.590 100 R N 1.038 121.583 120.500 0.075 0.000 2.094 100 R HA -0.193 4.148 4.340 0.002 0.000 0.239 100 R C 0.136 176.491 176.300 0.091 0.000 1.137 100 R CA 1.715 57.844 56.100 0.048 0.000 0.943 100 R CB -0.323 29.974 30.300 -0.005 0.000 0.850 100 R HN 0.473 nan 8.270 nan 0.000 0.433 101 N N -0.445 118.337 118.700 0.136 0.000 2.476 101 N HA 0.197 4.938 4.740 0.002 0.000 0.257 101 N C -2.343 173.281 175.510 0.190 0.000 0.970 101 N CA -2.302 50.828 53.050 0.132 0.000 0.938 101 N CB 1.654 40.200 38.487 0.100 0.000 1.144 101 N HN -0.203 nan 8.380 nan 0.000 0.500 102 P HA -0.041 nan 4.420 nan 0.000 0.234 102 P C 0.776 178.077 177.300 0.001 0.000 1.167 102 P CA 0.457 63.598 63.100 0.068 0.000 0.763 102 P CB 0.399 32.127 31.700 0.048 0.000 0.835 103 V N -0.527 119.403 119.914 0.027 0.000 2.871 103 V HA -0.107 4.014 4.120 0.002 0.000 0.256 103 V C 2.056 178.154 176.094 0.007 0.000 1.082 103 V CA 1.298 63.600 62.300 0.004 0.000 1.105 103 V CB -1.154 30.677 31.823 0.014 0.000 0.713 103 V HN 0.175 nan 8.190 nan 0.000 0.473 104 E N 0.287 120.524 120.200 0.061 0.000 2.274 104 E HA -0.032 4.319 4.350 0.002 0.000 0.194 104 E C 0.617 177.210 176.600 -0.012 0.000 0.996 104 E CA 0.251 56.711 56.400 0.099 0.000 0.840 104 E CB 0.187 30.050 29.700 0.273 0.000 0.772 104 E HN 0.431 nan 8.360 nan 0.000 0.491 105 V N 2.059 121.847 119.914 -0.210 0.000 2.479 105 V HA 0.078 4.199 4.120 0.002 0.000 0.281 105 V C 0.897 176.851 176.094 -0.233 0.000 1.031 105 V CA -0.047 62.008 62.300 -0.408 0.000 1.038 105 V CB 0.622 32.093 31.823 -0.586 0.000 0.981 105 V HN 0.127 nan 8.190 nan 0.000 0.478 106 G N 3.614 112.309 108.800 -0.176 0.000 2.491 106 G HA2 0.342 4.303 3.960 0.002 0.000 0.238 106 G HA3 0.342 4.303 3.960 0.002 0.000 0.238 106 G C 1.052 175.865 174.900 -0.145 0.000 1.277 106 G CA 0.106 45.137 45.100 -0.115 0.000 0.851 106 G HN 1.049 nan 8.290 nan 0.000 0.573 107 A N 1.307 124.066 122.820 -0.102 0.000 2.019 107 A HA -0.072 4.249 4.320 0.002 0.000 0.219 107 A C 2.064 179.600 177.584 -0.079 0.000 1.164 107 A CA 2.022 54.001 52.037 -0.096 0.000 0.644 107 A CB -0.263 18.692 19.000 -0.076 0.000 0.805 107 A HN 0.712 nan 8.150 nan 0.000 0.449 108 D N -0.363 120.001 120.400 -0.060 0.000 2.178 108 D HA -0.162 4.479 4.640 0.002 0.000 0.202 108 D C 1.685 177.955 176.300 -0.051 0.000 0.974 108 D CA 0.828 54.808 54.000 -0.034 0.000 0.841 108 D CB -0.459 40.334 40.800 -0.011 0.000 0.953 108 D HN 0.302 nan 8.370 nan 0.000 0.478 109 R N 0.164 120.605 120.500 -0.098 0.000 2.153 109 R HA 0.201 4.542 4.340 0.002 0.000 0.218 109 R C 2.528 178.689 176.300 -0.232 0.000 1.072 109 R CA 0.112 56.133 56.100 -0.132 0.000 0.990 109 R CB -0.510 29.691 30.300 -0.165 0.000 0.889 109 R HN 0.352 nan 8.270 nan 0.000 0.452 110 I N 0.698 121.119 120.570 -0.249 0.000 2.286 110 I HA -0.167 4.004 4.170 0.002 0.000 0.245 110 I C 2.456 178.514 176.117 -0.098 0.000 1.104 110 I CA 1.089 62.255 61.300 -0.224 0.000 1.397 110 I CB -0.360 37.518 38.000 -0.203 0.000 1.072 110 I HN 0.054 nan 8.210 nan 0.000 0.417 111 A N 0.911 123.696 122.820 -0.059 0.000 1.877 111 A HA -0.241 4.080 4.320 0.002 0.000 0.216 111 A C 2.032 179.616 177.584 0.001 0.000 1.186 111 A CA 2.115 54.143 52.037 -0.015 0.000 0.620 111 A CB -0.745 18.257 19.000 0.004 0.000 0.822 111 A HN 0.382 nan 8.150 nan 0.000 0.443 112 N N 0.084 118.787 118.700 0.005 0.000 2.223 112 N HA -0.049 4.692 4.740 0.002 0.000 0.185 112 N C 1.661 177.205 175.510 0.058 0.000 1.016 112 N CA 1.424 54.495 53.050 0.035 0.000 0.863 112 N CB -0.401 38.107 38.487 0.034 0.000 0.983 112 N HN 0.482 nan 8.380 nan 0.000 0.429 113 A N 0.008 122.854 122.820 0.043 0.000 2.021 113 A HA 0.105 4.426 4.320 0.002 0.000 0.216 113 A C 2.216 179.847 177.584 0.078 0.000 1.163 113 A CA 0.357 52.446 52.037 0.087 0.000 0.676 113 A CB -0.286 18.771 19.000 0.096 0.000 0.818 113 A HN 0.175 nan 8.150 nan 0.000 0.453 114 I N -0.094 120.500 120.570 0.040 0.000 2.163 114 I HA -0.256 3.915 4.170 0.002 0.000 0.240 114 I C 2.961 179.116 176.117 0.063 0.000 1.081 114 I CA 1.151 62.474 61.300 0.039 0.000 1.353 114 I CB -0.296 37.704 38.000 0.000 0.000 1.054 114 I HN 0.323 nan 8.210 nan 0.000 0.407 115 A N 0.586 123.436 122.820 0.049 0.000 1.978 115 A HA -0.176 4.145 4.320 0.002 0.000 0.220 115 A C 2.475 180.139 177.584 0.133 0.000 1.170 115 A CA 1.937 54.016 52.037 0.070 0.000 0.636 115 A CB -0.787 18.243 19.000 0.050 0.000 0.810 115 A HN 0.462 nan 8.150 nan 0.000 0.448 116 A N -0.346 122.561 122.820 0.146 0.000 1.897 116 A HA -0.045 4.276 4.320 0.002 0.000 0.215 116 A C 2.408 180.117 177.584 0.207 0.000 1.181 116 A CA 2.269 54.431 52.037 0.207 0.000 0.620 116 A CB -1.281 17.824 19.000 0.175 0.000 0.821 116 A HN 0.743 nan 8.150 nan 0.000 0.443 117 T N -3.081 111.567 114.554 0.155 0.000 2.995 117 T HA -0.137 4.214 4.350 0.002 0.000 0.269 117 T C 1.715 176.472 174.700 0.096 0.000 1.091 117 T CA 1.674 63.851 62.100 0.129 0.000 1.128 117 T CB -0.468 68.468 68.868 0.114 0.000 0.891 117 T HN 0.691 nan 8.240 nan 0.000 0.492 118 H N 1.499 120.570 119.070 0.002 0.000 2.317 118 H HA 0.143 4.700 4.556 0.001 0.000 0.304 118 H C 2.311 177.566 175.328 -0.123 0.000 1.067 118 H CA 1.787 57.805 56.048 -0.051 0.000 1.352 118 H CB -0.308 29.416 29.762 -0.064 0.000 1.398 118 H HN 0.295 nan 8.280 nan 0.000 0.510 119 S N -0.601 114.998 115.700 -0.168 0.000 2.402 119 S HA -0.018 4.453 4.470 0.002 0.000 0.229 119 S C -0.259 173.814 174.600 -0.878 0.000 1.021 119 S CA 0.772 58.647 58.200 -0.542 0.000 0.974 119 S CB 0.106 62.976 63.200 -0.549 0.000 0.800 119 S HN 0.331 nan 8.310 nan 0.000 0.484 120 F N 0.563 120.474 119.950 -0.065 0.000 2.622 120 F HA 0.391 4.919 4.527 0.002 0.000 0.338 120 F C -2.313 173.470 175.800 -0.028 0.000 1.334 120 F CA -2.315 55.654 58.000 -0.051 0.000 1.179 120 F CB 1.117 40.096 39.000 -0.035 0.000 1.471 120 F HN -0.048 nan 8.300 nan 0.000 0.576 121 P HA -0.092 nan 4.420 nan 0.000 0.215 121 P C 0.463 177.803 177.300 0.067 0.000 1.157 121 P CA 1.371 64.484 63.100 0.023 0.000 0.863 121 P CB 0.337 32.010 31.700 -0.046 0.000 0.787 122 N N -0.109 118.630 118.700 0.065 0.000 2.635 122 N HA 0.171 4.912 4.740 0.002 0.000 0.307 122 N C -0.285 175.266 175.510 0.069 0.000 1.433 122 N CA 0.113 53.205 53.050 0.070 0.000 0.973 122 N CB 0.452 38.952 38.487 0.021 0.000 1.304 122 N HN 0.337 nan 8.380 nan 0.000 0.507 123 Q N -0.180 119.685 119.800 0.108 0.000 2.423 123 Q HA 0.394 4.735 4.340 0.002 0.000 0.278 123 Q C -0.854 175.182 176.000 0.060 0.000 1.097 123 Q CA -0.875 54.967 55.803 0.064 0.000 0.809 123 Q CB 1.850 30.612 28.738 0.041 0.000 1.391 123 Q HN 0.069 nan 8.270 nan 0.000 0.428 124 N N 1.714 120.381 118.700 -0.054 0.000 2.430 124 N HA 0.327 5.068 4.740 0.002 0.000 0.265 124 N C -0.963 174.319 175.510 -0.379 0.000 1.100 124 N CA 0.315 53.173 53.050 -0.319 0.000 0.961 124 N CB 0.528 38.580 38.487 -0.725 0.000 1.075 124 N HN 0.404 nan 8.380 nan 0.000 0.478 125 I N 2.646 123.084 120.570 -0.220 0.000 2.465 125 I HA 0.419 4.590 4.170 0.002 0.000 0.291 125 I C 0.117 176.260 176.117 0.042 0.000 1.014 125 I CA -0.688 60.562 61.300 -0.083 0.000 1.093 125 I CB 1.867 39.886 38.000 0.031 0.000 1.267 125 I HN 0.187 nan 8.210 nan 0.000 0.431 126 I N 6.304 126.902 120.570 0.046 0.000 2.321 126 I HA 0.319 4.490 4.170 0.002 0.000 0.291 126 I C -0.395 175.778 176.117 0.093 0.000 0.998 126 I CA -0.731 60.655 61.300 0.144 0.000 1.227 126 I CB 1.793 39.896 38.000 0.172 0.000 1.368 126 I HN 0.277 nan 8.210 nan 0.000 0.466 127 V N 8.629 128.600 119.914 0.095 0.000 2.370 127 V HA 0.508 4.629 4.120 0.002 0.000 0.283 127 V C -0.231 175.824 176.094 -0.066 0.000 1.023 127 V CA -0.373 61.948 62.300 0.035 0.000 0.857 127 V CB 1.381 33.242 31.823 0.063 0.000 0.985 127 V HN 0.521 nan 8.190 nan 0.000 0.443 128 I N 6.174 126.653 120.570 -0.153 0.000 2.328 128 I HA 0.434 4.606 4.170 0.002 0.000 0.287 128 I C -0.492 175.438 176.117 -0.311 0.000 1.012 128 I CA -0.380 60.663 61.300 -0.428 0.000 1.195 128 I CB 1.365 39.018 38.000 -0.577 0.000 1.350 128 I HN 0.476 nan 8.210 nan 0.000 0.464 129 D N 6.911 127.109 120.400 -0.338 0.000 2.396 129 D HA 0.238 4.879 4.640 0.002 0.000 0.225 129 D C -0.735 175.427 176.300 -0.229 0.000 1.121 129 D CA -0.395 53.504 54.000 -0.169 0.000 0.853 129 D CB 0.579 41.321 40.800 -0.097 0.000 1.043 129 D HN 0.188 nan 8.370 nan 0.000 0.500 130 F N 2.884 122.776 119.950 -0.096 0.000 2.515 130 F HA 0.387 4.915 4.527 0.002 0.000 0.353 130 F C 1.309 177.145 175.800 0.059 0.000 1.213 130 F CA -0.231 57.785 58.000 0.028 0.000 1.194 130 F CB 0.983 40.053 39.000 0.117 0.000 1.488 130 F HN 0.322 nan 8.300 nan 0.000 0.619 131 G N 0.390 109.293 108.800 0.171 0.000 3.286 131 G HA2 0.159 4.120 3.960 0.002 0.000 0.166 131 G HA3 0.159 4.120 3.960 0.002 0.000 0.166 131 G C 0.882 175.901 174.900 0.198 0.000 1.155 131 G CA -0.174 44.992 45.100 0.109 0.000 0.871 131 G HN 0.235 nan 8.290 nan 0.000 0.637 132 T N 0.787 115.404 114.554 0.105 0.000 2.915 132 T HA 0.334 4.686 4.350 0.002 0.000 0.269 132 T C 0.873 175.625 174.700 0.086 0.000 1.071 132 T CA 1.322 63.483 62.100 0.102 0.000 1.132 132 T CB -0.089 68.797 68.868 0.030 0.000 0.878 132 T HN 0.790 nan 8.240 nan 0.000 0.479 133 A N 1.400 124.255 122.820 0.059 0.000 2.356 133 A HA 0.588 4.909 4.320 0.002 0.000 0.310 133 A C -0.107 177.472 177.584 -0.008 0.000 1.075 133 A CA -0.788 51.270 52.037 0.034 0.000 0.746 133 A CB 0.956 19.971 19.000 0.025 0.000 1.221 133 A HN 0.137 nan 8.150 nan 0.000 0.443 134 T N 2.958 117.486 114.554 -0.044 0.000 2.752 134 T HA 0.457 4.808 4.350 0.002 0.000 0.295 134 T C 0.592 175.163 174.700 -0.216 0.000 0.923 134 T CA 0.393 62.351 62.100 -0.237 0.000 1.112 134 T CB -0.087 68.587 68.868 -0.323 0.000 0.884 134 T HN 0.870 nan 8.240 nan 0.000 0.525 135 T N 0.478 114.837 114.554 -0.324 0.000 2.888 135 T HA 0.756 5.107 4.350 0.002 0.000 0.284 135 T C -0.808 173.662 174.700 -0.383 0.000 1.017 135 T CA -0.883 61.121 62.100 -0.160 0.000 1.022 135 T CB 0.882 69.723 68.868 -0.045 0.000 1.013 135 T HN 0.303 nan 8.240 nan 0.000 0.465 136 F N 0.568 120.492 119.950 -0.043 0.000 2.507 136 F HA 0.577 5.105 4.527 0.002 0.000 0.328 136 F C -0.161 175.653 175.800 0.023 0.000 1.136 136 F CA -0.960 57.023 58.000 -0.028 0.000 0.930 136 F CB 1.631 40.606 39.000 -0.042 0.000 1.166 136 F HN 0.720 nan 8.300 nan 0.000 0.436 137 C N 2.732 122.144 119.300 0.187 0.000 2.408 137 C HA 0.846 5.307 4.460 0.002 0.000 0.321 137 C C 0.176 175.243 174.990 0.127 0.000 1.245 137 C CA -0.942 58.166 59.018 0.150 0.000 1.523 137 C CB 0.704 28.612 27.740 0.280 0.000 2.178 137 C HN 0.923 nan 8.230 nan 0.000 0.488 138 A N 4.119 126.941 122.820 0.004 0.000 2.260 138 A HA 0.836 5.157 4.320 0.002 0.000 0.308 138 A C -0.611 177.026 177.584 0.087 0.000 1.254 138 A CA -0.202 51.893 52.037 0.096 0.000 0.874 138 A CB 0.071 18.997 19.000 -0.124 0.000 1.153 138 A HN 0.837 nan 8.150 nan 0.000 0.527 139 I N 2.640 123.407 120.570 0.328 0.000 2.447 139 I HA 0.286 4.457 4.170 0.002 0.000 0.287 139 I C 0.625 176.960 176.117 0.362 0.000 1.023 139 I CA -0.383 61.077 61.300 0.267 0.000 1.083 139 I CB 2.195 40.333 38.000 0.229 0.000 1.245 139 I HN 0.690 nan 8.210 nan 0.000 0.434 140 S N 3.801 119.670 115.700 0.282 0.000 2.624 140 S HA 0.179 4.650 4.470 0.002 0.000 0.263 140 S C 1.228 175.877 174.600 0.081 0.000 1.287 140 S CA -0.437 57.898 58.200 0.225 0.000 0.990 140 S CB 0.528 63.757 63.200 0.049 0.000 0.950 140 S HN 0.817 nan 8.310 nan 0.000 0.561 141 H N 0.159 119.301 119.070 0.120 0.000 2.495 141 H HA 0.132 4.689 4.556 0.002 0.000 0.287 141 H C 0.618 175.991 175.328 0.075 0.000 1.033 141 H CA 0.735 56.826 56.048 0.072 0.000 1.307 141 H CB -0.271 29.518 29.762 0.044 0.000 1.401 141 H HN 0.589 nan 8.280 nan 0.000 0.555 142 K N 1.628 121.960 120.400 -0.112 0.000 2.589 142 K HA -0.015 4.306 4.320 0.002 0.000 0.204 142 K C -0.046 176.575 176.600 0.035 0.000 1.029 142 K CA 0.087 56.372 56.287 -0.002 0.000 1.177 142 K CB 0.083 32.544 32.500 -0.064 0.000 0.902 142 K HN 0.271 nan 8.250 nan 0.000 0.501 143 K N -0.963 119.477 120.400 0.066 0.000 3.213 143 K HA -0.247 4.074 4.320 0.002 0.000 0.266 143 K C -0.344 176.313 176.600 0.095 0.000 0.911 143 K CA 1.017 57.359 56.287 0.091 0.000 0.684 143 K CB -2.444 30.111 32.500 0.092 0.000 1.402 143 K HN 0.251 nan 8.250 nan 0.000 0.465 144 A N 1.218 124.088 122.820 0.083 0.000 2.269 144 A HA 0.421 4.742 4.320 0.002 0.000 0.302 144 A C -0.698 176.969 177.584 0.138 0.000 1.266 144 A CA -0.673 51.422 52.037 0.095 0.000 0.894 144 A CB 0.152 19.180 19.000 0.047 0.000 1.147 144 A HN 0.408 nan 8.150 nan 0.000 0.537 145 Y N 4.059 124.391 120.300 0.054 0.000 2.697 145 Y HA 0.211 4.762 4.550 0.002 0.000 0.349 145 Y C 0.594 176.540 175.900 0.076 0.000 1.120 145 Y CA -0.213 57.923 58.100 0.061 0.000 1.468 145 Y CB 0.184 38.659 38.460 0.025 0.000 1.182 145 Y HN 0.633 nan 8.280 nan 0.000 0.525 146 L N 5.533 126.580 121.223 -0.293 0.000 2.341 146 L HA 0.231 4.572 4.340 0.002 0.000 0.214 146 L C 1.467 178.192 176.870 -0.242 0.000 1.115 146 L CA 0.728 55.441 54.840 -0.212 0.000 0.820 146 L CB -0.708 41.226 42.059 -0.209 0.000 0.944 146 L HN 0.966 nan 8.230 nan 0.000 0.452 147 G N -1.231 107.250 108.800 -0.532 0.000 2.306 147 G HA2 0.307 4.268 3.960 0.002 0.000 0.262 147 G HA3 0.307 4.268 3.960 0.002 0.000 0.262 147 G C -0.362 174.435 174.900 -0.173 0.000 1.263 147 G CA -0.448 44.559 45.100 -0.155 0.000 1.088 147 G HN 0.489 nan 8.290 nan 0.000 0.489 148 G N -1.676 107.133 108.800 0.015 0.000 2.452 148 G HA2 0.777 4.738 3.960 0.002 0.000 0.224 148 G HA3 0.777 4.738 3.960 0.002 0.000 0.224 148 G C -0.696 174.244 174.900 0.065 0.000 1.208 148 G CA 1.256 46.377 45.100 0.035 0.000 0.946 148 G HN 2.540 nan 8.290 nan 0.000 0.481 149 A N -0.648 122.246 122.820 0.123 0.000 2.449 149 A HA 0.835 5.156 4.320 0.002 0.000 0.302 149 A C -1.078 176.621 177.584 0.192 0.000 1.048 149 A CA -0.539 51.561 52.037 0.104 0.000 0.708 149 A CB 1.222 20.222 19.000 0.000 0.000 1.274 149 A HN 0.997 nan 8.150 nan 0.000 0.410 150 I N 2.595 123.244 120.570 0.132 0.000 2.410 150 I HA 0.352 4.523 4.170 0.002 0.000 0.286 150 I C -0.560 175.617 176.117 0.100 0.000 1.009 150 I CA -0.218 61.157 61.300 0.125 0.000 1.111 150 I CB 1.433 39.488 38.000 0.092 0.000 1.262 150 I HN 0.505 nan 8.210 nan 0.000 0.443 151 L N 7.224 128.523 121.223 0.127 0.000 2.387 151 L HA 0.580 4.921 4.340 0.002 0.000 0.266 151 L C -2.044 174.858 176.870 0.053 0.000 1.059 151 L CA -1.759 53.134 54.840 0.088 0.000 0.801 151 L CB 1.608 43.749 42.059 0.136 0.000 1.223 151 L HN 0.315 nan 8.230 nan 0.000 0.456 152 P HA 0.115 nan 4.420 nan 0.000 0.274 152 P C -0.408 176.913 177.300 0.034 0.000 1.231 152 P CA -0.287 62.832 63.100 0.032 0.000 0.790 152 P CB 0.670 32.385 31.700 0.024 0.000 0.951 153 G N 0.942 109.769 108.800 0.045 0.000 2.572 153 G HA2 0.235 4.196 3.960 0.002 0.000 0.261 153 G HA3 0.235 4.196 3.960 0.002 0.000 0.261 153 G C 0.899 175.799 174.900 0.000 0.000 1.197 153 G CA -0.568 44.574 45.100 0.070 0.000 0.870 153 G HN 0.337 nan 8.290 nan 0.000 0.548 154 L N -0.063 121.098 121.223 -0.103 0.000 2.131 154 L HA -0.007 4.334 4.340 0.002 0.000 0.210 154 L C 2.877 179.581 176.870 -0.278 0.000 1.092 154 L CA 1.184 55.862 54.840 -0.270 0.000 0.759 154 L CB -0.529 41.188 42.059 -0.571 0.000 0.903 154 L HN 0.539 nan 8.230 nan 0.000 0.435 155 R N 0.060 120.417 120.500 -0.238 0.000 2.062 155 R HA -0.053 4.288 4.340 0.002 0.000 0.231 155 R C 2.152 178.448 176.300 -0.007 0.000 1.136 155 R CA 1.514 57.582 56.100 -0.053 0.000 0.948 155 R CB -0.684 29.706 30.300 0.150 0.000 0.845 155 R HN 0.234 nan 8.270 nan 0.000 0.430 156 L N 0.045 121.276 121.223 0.014 0.000 2.131 156 L HA -0.161 4.180 4.340 0.002 0.000 0.210 156 L C 2.195 179.068 176.870 0.004 0.000 1.092 156 L CA 1.548 56.397 54.840 0.015 0.000 0.759 156 L CB -0.402 41.671 42.059 0.023 0.000 0.903 156 L HN 0.231 nan 8.230 nan 0.000 0.435 157 S N -0.035 115.661 115.700 -0.007 0.000 2.368 157 S HA -0.115 4.356 4.470 0.002 0.000 0.224 157 S C 2.124 176.722 174.600 -0.004 0.000 1.029 157 S CA 1.180 59.377 58.200 -0.004 0.000 0.988 157 S CB -0.176 63.020 63.200 -0.007 0.000 0.838 157 S HN 0.508 nan 8.310 nan 0.000 0.462 158 A N 1.390 124.200 122.820 -0.017 0.000 2.016 158 A HA -0.041 4.280 4.320 0.002 0.000 0.217 158 A C 1.584 179.169 177.584 0.002 0.000 1.162 158 A CA 1.201 53.233 52.037 -0.008 0.000 0.662 158 A CB -0.278 18.709 19.000 -0.022 0.000 0.812 158 A HN 0.302 nan 8.150 nan 0.000 0.450 159 D N -0.180 120.222 120.400 0.004 0.000 2.240 159 D HA 0.139 4.780 4.640 0.002 0.000 0.206 159 D C 2.042 178.348 176.300 0.009 0.000 0.963 159 D CA 1.154 55.159 54.000 0.009 0.000 0.863 159 D CB -0.232 40.576 40.800 0.012 0.000 0.973 159 D HN 0.378 nan 8.370 nan 0.000 0.501 160 A N 0.332 123.157 122.820 0.008 0.000 2.119 160 A HA 0.009 4.330 4.320 0.002 0.000 0.217 160 A C 2.056 179.646 177.584 0.009 0.000 1.153 160 A CA 0.477 52.520 52.037 0.009 0.000 0.692 160 A CB -0.493 18.512 19.000 0.009 0.000 0.799 160 A HN 0.195 nan 8.150 nan 0.000 0.458 161 L N -0.062 121.167 121.223 0.010 0.000 2.492 161 L HA -0.029 4.312 4.340 0.002 0.000 0.223 161 L C 1.979 178.856 176.870 0.011 0.000 1.132 161 L CA 1.196 56.043 54.840 0.011 0.000 0.850 161 L CB 0.102 42.169 42.059 0.013 0.000 0.966 161 L HN 0.576 nan 8.230 nan 0.000 0.454 162 S N -2.121 113.585 115.700 0.010 0.000 2.787 162 S HA 0.020 4.491 4.470 0.002 0.000 0.255 162 S C 1.309 175.915 174.600 0.009 0.000 1.051 162 S CA -0.563 57.643 58.200 0.010 0.000 1.124 162 S CB 0.100 63.306 63.200 0.011 0.000 1.104 162 S HN 0.399 nan 8.310 nan 0.000 0.623 163 K N 2.267 122.672 120.400 0.009 0.000 2.458 163 K HA 0.193 4.514 4.320 0.002 0.000 0.194 163 K C 1.031 177.635 176.600 0.007 0.000 1.024 163 K CA 0.544 56.835 56.287 0.008 0.000 1.108 163 K CB -0.196 32.308 32.500 0.008 0.000 0.846 163 K HN 0.473 nan 8.250 nan 0.000 0.518 164 N N -0.010 118.695 118.700 0.007 0.000 2.557 164 N HA -0.011 4.730 4.740 0.002 0.000 0.217 164 N C 0.177 175.691 175.510 0.007 0.000 1.062 164 N CA -0.002 53.052 53.050 0.007 0.000 0.863 164 N CB -0.137 38.354 38.487 0.006 0.000 1.390 164 N HN -0.066 nan 8.380 nan 0.000 0.445 172 E N 1.491 121.699 120.200 0.014 0.000 2.221 172 E HA 0.559 4.910 4.350 0.002 0.000 0.268 172 E C -1.197 175.407 176.600 0.006 0.000 0.933 172 E CA -0.887 55.524 56.400 0.019 0.000 0.809 172 E CB 2.691 32.411 29.700 0.032 0.000 1.190 172 E HN 0.530 nan 8.360 nan 0.000 0.406 173 I N 3.403 123.974 120.570 0.001 0.000 2.312 173 I HA 0.324 4.495 4.170 0.002 0.000 0.291 173 I C -1.047 175.068 176.117 -0.003 0.000 1.031 173 I CA -0.068 61.219 61.300 -0.021 0.000 1.293 173 I CB 0.198 38.129 38.000 -0.115 0.000 1.403 173 I HN 0.456 nan 8.210 nan 0.000 0.484 174 I N 6.252 126.802 120.570 -0.034 0.000 2.892 174 I HA 0.475 4.646 4.170 0.002 0.000 0.306 174 I C -0.547 175.442 176.117 -0.213 0.000 1.078 174 I CA -0.895 60.354 61.300 -0.084 0.000 1.032 174 I CB 1.637 39.591 38.000 -0.076 0.000 1.229 174 I HN 0.569 nan 8.210 nan 0.000 0.435 175 K N 3.595 123.812 120.400 -0.305 0.000 2.361 175 K HA 0.189 4.510 4.320 0.002 0.000 0.283 175 K C -0.710 175.545 176.600 -0.575 0.000 1.078 175 K CA 0.226 56.135 56.287 -0.631 0.000 1.041 175 K CB -0.302 31.947 32.500 -0.419 0.000 0.932 175 K HN 0.714 nan 8.250 nan 0.000 0.462 176 T N 1.632 115.715 114.554 -0.785 0.000 2.817 176 T HA 0.208 4.559 4.350 0.002 0.000 0.293 176 T C 0.602 175.190 174.700 -0.187 0.000 0.964 176 T CA -0.888 61.010 62.100 -0.337 0.000 1.085 176 T CB 1.471 70.267 68.868 -0.121 0.000 0.921 176 T HN 0.477 nan 8.240 nan 0.000 0.502 177 E N 1.673 121.848 120.200 -0.043 0.000 2.216 177 E HA 0.114 4.466 4.350 0.002 0.000 0.192 177 E C 0.333 176.993 176.600 0.101 0.000 0.973 177 E CA 0.358 56.780 56.400 0.037 0.000 0.851 177 E CB 0.326 30.023 29.700 -0.005 0.000 0.804 177 E HN 0.573 nan 8.360 nan 0.000 0.477 178 S N 0.656 116.404 115.700 0.080 0.000 2.449 178 S HA 0.251 4.722 4.470 0.002 0.000 0.310 178 S C 1.199 175.842 174.600 0.072 0.000 1.096 178 S CA -0.496 57.734 58.200 0.050 0.000 1.095 178 S CB 2.189 65.401 63.200 0.020 0.000 1.007 178 S HN -0.107 nan 8.310 nan 0.000 0.474 179 V N 2.457 122.357 119.914 -0.023 0.000 2.725 179 V HA 0.049 4.170 4.120 0.002 0.000 0.247 179 V C 0.642 176.732 176.094 -0.008 0.000 1.058 179 V CA 0.563 62.823 62.300 -0.068 0.000 1.080 179 V CB -0.246 31.394 31.823 -0.305 0.000 0.713 179 V HN 0.664 nan 8.190 nan 0.000 0.465 180 V N 2.649 122.553 119.914 -0.016 0.000 2.299 180 V HA 0.545 4.666 4.120 0.002 0.000 0.255 180 V C 1.012 177.113 176.094 0.011 0.000 1.100 180 V CA -0.143 62.155 62.300 -0.003 0.000 0.938 180 V CB -0.179 31.637 31.823 -0.013 0.000 1.139 180 V HN 0.360 nan 8.190 nan 0.000 0.490 181 G N 3.776 112.590 108.800 0.024 0.000 2.491 181 G HA2 0.289 4.250 3.960 0.002 0.000 0.242 181 G HA3 0.289 4.250 3.960 0.002 0.000 0.242 181 G C 0.506 175.416 174.900 0.016 0.000 1.266 181 G CA -0.460 44.655 45.100 0.025 0.000 0.844 181 G HN 0.698 nan 8.290 nan 0.000 0.571 182 R N 0.345 120.853 120.500 0.014 0.000 2.509 182 R HA 0.302 4.643 4.340 0.002 0.000 0.300 182 R C -0.073 176.232 176.300 0.010 0.000 0.985 182 R CA 0.034 56.139 56.100 0.009 0.000 1.092 182 R CB 0.621 30.925 30.300 0.007 0.000 1.237 182 R HN 0.433 nan 8.270 nan 0.000 0.546 183 S N -2.189 113.519 115.700 0.012 0.000 2.625 183 S HA 0.168 4.639 4.470 0.002 0.000 0.271 183 S C 0.565 175.174 174.600 0.015 0.000 1.161 183 S CA -0.713 57.494 58.200 0.012 0.000 0.820 183 S CB 1.880 65.086 63.200 0.010 0.000 1.137 183 S HN -0.013 nan 8.310 nan 0.000 0.470 184 T N 1.312 115.875 114.554 0.014 0.000 2.951 184 T HA 0.056 4.407 4.350 0.002 0.000 0.268 184 T C 1.687 176.398 174.700 0.018 0.000 1.073 184 T CA 0.981 63.090 62.100 0.016 0.000 1.134 184 T CB -0.266 68.610 68.868 0.014 0.000 0.884 184 T HN 0.443 nan 8.240 nan 0.000 0.479 185 I N 0.937 121.517 120.570 0.016 0.000 2.252 185 I HA -0.121 4.050 4.170 0.002 0.000 0.245 185 I C 2.526 178.656 176.117 0.021 0.000 1.102 185 I CA 1.348 62.658 61.300 0.016 0.000 1.385 185 I CB -0.221 37.786 38.000 0.012 0.000 1.064 185 I HN 0.248 nan 8.210 nan 0.000 0.414 186 E N 0.041 120.254 120.200 0.022 0.000 2.274 186 E HA -0.114 4.237 4.350 0.002 0.000 0.194 186 E C 2.247 178.873 176.600 0.044 0.000 0.996 186 E CA 0.840 57.257 56.400 0.028 0.000 0.840 186 E CB 0.124 29.838 29.700 0.022 0.000 0.772 186 E HN 0.298 nan 8.360 nan 0.000 0.491 187 S N 0.679 116.402 115.700 0.039 0.000 2.357 187 S HA -0.069 4.402 4.470 0.002 0.000 0.221 187 S C 1.981 176.617 174.600 0.059 0.000 1.031 187 S CA 0.553 58.781 58.200 0.047 0.000 0.982 187 S CB -0.064 63.157 63.200 0.035 0.000 0.853 187 S HN 0.294 nan 8.310 nan 0.000 0.458 188 I N 1.296 121.894 120.570 0.047 0.000 2.252 188 I HA -0.232 3.939 4.170 0.002 0.000 0.245 188 I C 2.225 178.380 176.117 0.062 0.000 1.102 188 I CA 1.392 62.721 61.300 0.048 0.000 1.385 188 I CB -0.137 37.881 38.000 0.031 0.000 1.064 188 I HN 0.306 nan 8.210 nan 0.000 0.414 189 Q N -0.026 119.809 119.800 0.058 0.000 2.167 189 Q HA -0.140 4.201 4.340 0.002 0.000 0.202 189 Q C 2.269 178.337 176.000 0.114 0.000 0.970 189 Q CA 1.829 57.668 55.803 0.061 0.000 0.855 189 Q CB 0.080 28.835 28.738 0.028 0.000 0.911 189 Q HN 0.486 nan 8.270 nan 0.000 0.438 190 S N -0.035 115.757 115.700 0.153 0.000 2.377 190 S HA -0.057 4.414 4.470 0.002 0.000 0.223 190 S C 1.901 176.703 174.600 0.336 0.000 1.030 190 S CA 0.936 59.312 58.200 0.294 0.000 0.970 190 S CB -0.342 63.011 63.200 0.254 0.000 0.830 190 S HN 0.603 nan 8.310 nan 0.000 0.473 191 G N 1.399 110.320 108.800 0.203 0.000 2.418 191 G HA2 -0.144 3.817 3.960 0.002 0.000 0.217 191 G HA3 -0.144 3.817 3.960 0.002 0.000 0.217 191 G C 1.417 176.408 174.900 0.151 0.000 1.158 191 G CA 0.921 46.120 45.100 0.165 0.000 0.771 191 G HN 0.411 nan 8.290 nan 0.000 0.545 192 V N -0.437 119.552 119.914 0.126 0.000 2.515 192 V HA -0.125 3.996 4.120 0.002 0.000 0.250 192 V C 2.190 178.370 176.094 0.143 0.000 1.058 192 V CA 1.577 63.935 62.300 0.097 0.000 1.064 192 V CB -0.532 31.318 31.823 0.045 0.000 0.675 192 V HN 0.478 nan 8.190 nan 0.000 0.461 193 Y N 0.011 120.339 120.300 0.046 0.000 2.114 193 Y HA -0.194 4.357 4.550 0.002 0.000 0.284 193 Y C 2.314 178.236 175.900 0.037 0.000 1.119 193 Y CA 1.747 59.851 58.100 0.007 0.000 1.108 193 Y CB -0.357 37.953 38.460 -0.248 0.000 0.995 193 Y HN 0.270 nan 8.280 nan 0.000 0.491 194 Y N -0.136 120.330 120.300 0.276 0.000 2.571 194 Y HA 0.064 4.615 4.550 0.002 0.000 0.294 194 Y C 2.400 178.338 175.900 0.064 0.000 1.141 194 Y CA 0.755 58.951 58.100 0.161 0.000 1.308 194 Y CB -0.770 37.809 38.460 0.198 0.000 1.002 194 Y HN 0.230 nan 8.280 nan 0.000 0.551 195 G N -0.953 107.951 108.800 0.173 0.000 2.395 195 G HA2 -0.179 3.782 3.960 0.002 0.000 0.214 195 G HA3 -0.179 3.782 3.960 0.002 0.000 0.214 195 G C 1.739 176.657 174.900 0.030 0.000 1.177 195 G CA 0.962 46.119 45.100 0.095 0.000 0.794 195 G HN 0.295 nan 8.290 nan 0.000 0.532 196 V N 0.472 120.384 119.914 -0.002 0.000 2.719 196 V HA 0.038 4.159 4.120 0.002 0.000 0.252 196 V C 2.604 178.566 176.094 -0.219 0.000 1.065 196 V CA 1.383 63.647 62.300 -0.059 0.000 1.086 196 V CB 0.072 31.897 31.823 0.004 0.000 0.700 196 V HN 0.303 nan 8.190 nan 0.000 0.467 197 L N 1.149 122.177 121.223 -0.325 0.000 2.083 197 L HA 0.057 4.398 4.340 0.002 0.000 0.209 197 L C 2.211 179.013 176.870 -0.113 0.000 1.083 197 L CA 2.653 57.266 54.840 -0.378 0.000 0.752 197 L CB -1.230 40.696 42.059 -0.221 0.000 0.899 197 L HN 0.273 nan 8.230 nan 0.000 0.433 198 G N -1.518 107.270 108.800 -0.020 0.000 2.426 198 G HA2 -0.040 3.921 3.960 0.002 0.000 0.214 198 G HA3 -0.040 3.921 3.960 0.002 0.000 0.214 198 G C 1.592 176.482 174.900 -0.016 0.000 1.156 198 G CA 0.537 45.646 45.100 0.014 0.000 0.802 198 G HN 0.615 nan 8.290 nan 0.000 0.534 199 A N 0.462 123.265 122.820 -0.029 0.000 1.892 199 A HA -0.146 4.175 4.320 0.002 0.000 0.218 199 A C 2.580 180.106 177.584 -0.097 0.000 1.188 199 A CA 1.895 53.898 52.037 -0.057 0.000 0.631 199 A CB -1.168 17.816 19.000 -0.028 0.000 0.822 199 A HN 0.405 nan 8.150 nan 0.000 0.447 200 C N -0.856 118.450 119.300 0.009 0.000 2.413 200 C HA -0.121 4.340 4.460 0.002 0.000 0.277 200 C C 2.714 177.727 174.990 0.038 0.000 1.228 200 C CA 1.400 60.503 59.018 0.140 0.000 1.731 200 C CB -1.161 26.694 27.740 0.193 0.000 2.042 200 C HN 0.639 nan 8.230 nan 0.000 0.468 201 K N 0.286 120.696 120.400 0.016 0.000 2.074 201 K HA -0.227 4.095 4.320 0.002 0.000 0.209 201 K C 2.015 178.612 176.600 -0.006 0.000 1.048 201 K CA 1.881 58.179 56.287 0.019 0.000 0.926 201 K CB -0.213 32.300 32.500 0.022 0.000 0.713 201 K HN 0.394 nan 8.250 nan 0.000 0.444 202 E N 0.609 120.782 120.200 -0.045 0.000 2.028 202 E HA -0.110 4.241 4.350 0.002 0.000 0.191 202 E C 1.806 178.338 176.600 -0.113 0.000 0.988 202 E CA 0.810 57.173 56.400 -0.060 0.000 0.799 202 E CB -0.095 29.561 29.700 -0.072 0.000 0.755 202 E HN 0.034 nan 8.360 nan 0.000 0.447 203 L N 0.548 121.615 121.223 -0.259 0.000 2.042 203 L HA -0.143 4.198 4.340 0.002 0.000 0.210 203 L C 2.319 179.048 176.870 -0.235 0.000 1.076 203 L CA 1.476 56.053 54.840 -0.439 0.000 0.749 203 L CB -0.999 40.343 42.059 -1.194 0.000 0.893 203 L HN 0.286 nan 8.230 nan 0.000 0.432 204 I N -0.730 119.785 120.570 -0.091 0.000 2.142 204 I HA -0.366 3.805 4.170 0.002 0.000 0.240 204 I C 2.684 178.843 176.117 0.069 0.000 1.078 204 I CA 1.374 62.705 61.300 0.053 0.000 1.343 204 I CB -0.275 37.777 38.000 0.087 0.000 1.046 204 I HN 0.355 nan 8.210 nan 0.000 0.405 205 Q N 0.724 120.563 119.800 0.064 0.000 2.084 205 Q HA -0.216 4.125 4.340 0.002 0.000 0.202 205 Q C 2.386 178.492 176.000 0.177 0.000 0.978 205 Q CA 1.406 57.291 55.803 0.137 0.000 0.844 205 Q CB 0.069 28.895 28.738 0.147 0.000 0.898 205 Q HN 0.324 nan 8.270 nan 0.000 0.426 206 R N 0.046 120.602 120.500 0.093 0.000 2.092 206 R HA -0.032 4.309 4.340 0.002 0.000 0.231 206 R C 2.223 178.549 176.300 0.044 0.000 1.119 206 R CA 0.993 57.135 56.100 0.069 0.000 0.970 206 R CB -0.374 29.916 30.300 -0.018 0.000 0.864 206 R HN 0.421 nan 8.270 nan 0.000 0.440 207 I N -0.445 120.143 120.570 0.029 0.000 2.353 207 I HA -0.236 3.935 4.170 0.002 0.000 0.248 207 I C 2.575 178.744 176.117 0.086 0.000 1.119 207 I CA 0.885 62.191 61.300 0.009 0.000 1.417 207 I CB -0.431 37.594 38.000 0.042 0.000 1.078 207 I HN 0.288 nan 8.210 nan 0.000 0.421 208 H N 0.307 119.410 119.070 0.054 0.000 2.390 208 H HA -0.241 4.316 4.556 0.002 0.000 0.298 208 H C 1.897 177.170 175.328 -0.091 0.000 1.106 208 H CA 2.070 58.144 56.048 0.044 0.000 1.297 208 H CB 0.133 29.785 29.762 -0.184 0.000 1.375 208 H HN 0.479 nan 8.280 nan 0.000 0.509 209 H N -0.944 118.119 119.070 -0.011 0.000 2.520 209 H HA 0.088 4.645 4.556 0.002 0.000 0.279 209 H C 2.176 177.454 175.328 -0.084 0.000 0.990 209 H CA 0.406 56.390 56.048 -0.108 0.000 1.288 209 H CB 0.557 30.263 29.762 -0.094 0.000 1.446 209 H HN 0.387 nan 8.280 nan 0.000 0.538 210 E N 0.538 120.741 120.200 0.005 0.000 2.042 210 E HA 0.000 4.352 4.350 0.002 0.000 0.189 210 E C 2.179 178.675 176.600 -0.173 0.000 0.974 210 E CA 0.703 57.060 56.400 -0.072 0.000 0.806 210 E CB 0.085 29.735 29.700 -0.083 0.000 0.769 210 E HN 0.412 nan 8.360 nan 0.000 0.451 211 A N -0.087 122.525 122.820 -0.346 0.000 1.975 211 A HA -0.008 4.313 4.320 0.002 0.000 0.215 211 A C 1.311 178.491 177.584 -0.674 0.000 1.170 211 A CA 0.791 52.429 52.037 -0.665 0.000 0.656 211 A CB -0.137 18.183 19.000 -1.135 0.000 0.821 211 A HN 0.230 nan 8.150 nan 0.000 0.449 212 F N -0.135 119.817 119.950 0.004 0.000 2.729 212 F HA 0.144 4.672 4.527 0.001 0.000 0.315 212 F C 1.026 176.813 175.800 -0.021 0.000 1.102 212 F CA 0.050 58.062 58.000 0.020 0.000 1.204 212 F CB 0.224 39.276 39.000 0.087 0.000 1.052 212 F HN 0.397 nan 8.300 nan 0.000 0.551 213 N N 0.902 119.639 118.700 0.061 0.000 2.628 213 N HA -0.285 4.456 4.740 0.002 0.000 0.247 213 N C 0.916 176.426 175.510 0.000 0.000 1.157 213 N CA 1.234 54.304 53.050 0.034 0.000 0.729 213 N CB -1.503 37.007 38.487 0.038 0.000 1.083 213 N HN 0.732 nan 8.380 nan 0.000 0.554 214 G N -1.736 106.950 108.800 -0.191 0.000 2.184 214 G HA2 -0.226 3.735 3.960 0.002 0.000 0.206 214 G HA3 -0.226 3.735 3.960 0.002 0.000 0.206 214 G C -0.251 174.605 174.900 -0.073 0.000 0.995 214 G CA 0.222 45.118 45.100 -0.339 0.000 0.651 214 G HN 0.626 nan 8.290 nan 0.000 0.511 215 D N 0.714 121.156 120.400 0.072 0.000 2.363 215 D HA 0.442 5.083 4.640 0.002 0.000 0.240 215 D C 0.931 177.346 176.300 0.192 0.000 1.236 215 D CA 0.153 54.237 54.000 0.141 0.000 0.927 215 D CB 0.295 41.189 40.800 0.157 0.000 1.150 215 D HN 0.192 nan 8.370 nan 0.000 0.458 216 Q N 0.036 119.887 119.800 0.085 0.000 2.274 216 Q HA 0.338 4.679 4.340 0.002 0.000 0.280 216 Q C -0.319 175.630 176.000 -0.085 0.000 1.047 216 Q CA 0.318 56.129 55.803 0.014 0.000 0.907 216 Q CB 0.204 28.936 28.738 -0.011 0.000 1.171 216 Q HN 0.370 nan 8.270 nan 0.000 0.381 217 I N -0.710 119.762 120.570 -0.163 0.000 2.785 217 I HA 0.687 4.858 4.170 0.002 0.000 0.302 217 I C -1.267 174.724 176.117 -0.210 0.000 1.069 217 I CA -1.569 59.564 61.300 -0.278 0.000 1.045 217 I CB 1.655 39.434 38.000 -0.370 0.000 1.236 217 I HN 0.360 nan 8.210 nan 0.000 0.429 218 L N 5.251 126.355 121.223 -0.199 0.000 2.362 218 L HA 0.655 4.996 4.340 0.002 0.000 0.275 218 L C -1.075 175.726 176.870 -0.115 0.000 0.998 218 L CA -0.323 54.423 54.840 -0.158 0.000 0.820 218 L CB 1.626 43.570 42.059 -0.191 0.000 1.270 218 L HN 0.565 nan 8.230 nan 0.000 0.415 219 I N 5.614 126.145 120.570 -0.064 0.000 2.339 219 I HA 0.387 4.558 4.170 0.002 0.000 0.290 219 I C -0.957 175.197 176.117 0.062 0.000 0.994 219 I CA -0.615 60.697 61.300 0.020 0.000 1.191 219 I CB 1.468 39.514 38.000 0.076 0.000 1.343 219 I HN 0.352 nan 8.210 nan 0.000 0.458 220 L N 5.761 127.009 121.223 0.042 0.000 2.334 220 L HA 0.816 5.157 4.340 0.002 0.000 0.276 220 L C -0.071 176.770 176.870 -0.048 0.000 1.014 220 L CA -0.336 54.523 54.840 0.030 0.000 0.815 220 L CB 1.844 43.927 42.059 0.040 0.000 1.268 220 L HN 0.725 nan 8.230 nan 0.000 0.428 221 A N 1.479 124.193 122.820 -0.176 0.000 2.365 221 A HA 0.881 5.202 4.320 0.002 0.000 0.318 221 A C -0.527 176.971 177.584 -0.144 0.000 1.091 221 A CA -0.389 51.472 52.037 -0.294 0.000 0.763 221 A CB 1.805 20.206 19.000 -0.999 0.000 1.248 221 A HN 0.600 nan 8.150 nan 0.000 0.442 222 T N -0.134 114.397 114.554 -0.039 0.000 2.787 222 T HA 0.767 5.118 4.350 0.002 0.000 0.297 222 T C 0.004 174.719 174.700 0.025 0.000 1.221 222 T CA 1.021 63.114 62.100 -0.012 0.000 1.006 222 T CB 1.234 70.106 68.868 0.008 0.000 1.328 222 T HN 2.780 nan 8.240 nan 0.000 0.509 223 G N 0.016 108.797 108.800 -0.032 0.000 2.710 223 G HA2 0.169 4.130 3.960 0.002 0.000 0.668 223 G HA3 0.169 4.130 3.960 0.002 0.000 0.668 223 G C 0.764 175.574 174.900 -0.150 0.000 1.320 223 G CA 0.074 45.128 45.100 -0.077 0.000 0.860 223 G HN 1.430 nan 8.290 nan 0.000 0.538 224 G N -1.189 107.425 108.800 -0.310 0.000 2.464 224 G HA2 0.284 4.245 3.960 0.002 0.000 0.217 224 G HA3 0.284 4.245 3.960 0.002 0.000 0.217 224 G C 1.300 175.942 174.900 -0.430 0.000 1.138 224 G CA 1.341 46.168 45.100 -0.455 0.000 0.793 224 G HN 0.599 nan 8.290 nan 0.000 0.539 225 F N 0.819 120.775 119.950 0.011 0.000 2.727 225 F HA 0.408 4.937 4.527 0.002 0.000 0.302 225 F C 2.515 178.130 175.800 -0.309 0.000 1.097 225 F CA -0.037 57.942 58.000 -0.036 0.000 1.330 225 F CB 0.459 39.543 39.000 0.140 0.000 1.084 225 F HN 0.169 nan 8.300 nan 0.000 0.578 226 A N 0.044 122.705 122.820 -0.266 0.000 1.933 226 A HA -0.149 4.172 4.320 0.002 0.000 0.218 226 A C 2.272 179.740 177.584 -0.193 0.000 1.175 226 A CA 1.954 53.673 52.037 -0.530 0.000 0.628 226 A CB -0.794 18.051 19.000 -0.259 0.000 0.814 226 A HN 0.290 nan 8.150 nan 0.000 0.444 227 S N -0.114 115.529 115.700 -0.095 0.000 2.481 227 S HA 0.019 4.490 4.470 0.002 0.000 0.231 227 S C 1.549 176.117 174.600 -0.052 0.000 0.996 227 S CA 0.829 59.022 58.200 -0.012 0.000 0.942 227 S CB -0.332 62.850 63.200 -0.030 0.000 0.768 227 S HN 0.497 nan 8.310 nan 0.000 0.520 228 L N -0.240 120.878 121.223 -0.175 0.000 2.275 228 L HA 0.048 4.389 4.340 0.002 0.000 0.215 228 L C 0.455 176.986 176.870 -0.565 0.000 1.119 228 L CA 0.976 55.577 54.840 -0.398 0.000 0.790 228 L CB -0.163 41.526 42.059 -0.617 0.000 0.919 228 L HN 0.292 nan 8.230 nan 0.000 0.443 229 F N -1.897 118.052 119.950 -0.002 0.000 2.855 229 F HA 0.136 4.664 4.527 0.002 0.000 0.317 229 F C 1.295 177.056 175.800 -0.065 0.000 1.169 229 F CA -0.540 57.454 58.000 -0.010 0.000 1.299 229 F CB -0.128 38.840 39.000 -0.054 0.000 0.962 229 F HN -0.103 nan 8.300 nan 0.000 0.506 230 D N 0.859 121.282 120.400 0.038 0.000 2.097 230 D HA -0.168 4.473 4.640 0.002 0.000 0.197 230 D C 2.349 178.565 176.300 -0.140 0.000 0.984 230 D CA 1.432 55.382 54.000 -0.084 0.000 0.826 230 D CB 0.256 41.056 40.800 0.000 0.000 0.973 230 D HN 0.088 nan 8.370 nan 0.000 0.460 231 K N -0.175 120.196 120.400 -0.048 0.000 2.155 231 K HA -0.087 4.234 4.320 0.002 0.000 0.203 231 K C 1.505 178.090 176.600 -0.026 0.000 1.052 231 K CA 0.674 56.942 56.287 -0.033 0.000 0.948 231 K CB 0.091 32.593 32.500 0.003 0.000 0.728 231 K HN 0.103 nan 8.250 nan 0.000 0.448 232 Q N -0.292 119.516 119.800 0.012 0.000 2.491 232 Q HA 0.046 4.387 4.340 0.002 0.000 0.214 232 Q C 0.376 176.369 176.000 -0.011 0.000 0.970 232 Q CA 0.640 56.470 55.803 0.046 0.000 0.960 232 Q CB 0.069 28.890 28.738 0.138 0.000 0.996 232 Q HN 0.530 nan 8.270 nan 0.000 0.524 233 G N 0.354 109.103 108.800 -0.085 0.000 2.305 233 G HA2 -0.296 3.665 3.960 0.002 0.000 0.287 233 G HA3 -0.296 3.665 3.960 0.002 0.000 0.287 233 G C 0.386 175.228 174.900 -0.097 0.000 1.036 233 G CA 0.498 45.535 45.100 -0.105 0.000 0.887 233 G HN 0.407 nan 8.290 nan 0.000 0.505 234 L N -0.688 120.451 121.223 -0.140 0.000 2.130 234 L HA 0.410 4.751 4.340 0.002 0.000 0.200 234 L C 1.376 178.273 176.870 0.045 0.000 1.075 234 L CA 1.589 56.418 54.840 -0.018 0.000 0.768 234 L CB -0.219 41.884 42.059 0.074 0.000 0.933 234 L HN 0.569 nan 8.230 nan 0.000 0.451 235 Y N -3.751 116.570 120.300 0.034 0.000 2.630 235 Y HA 0.495 5.046 4.550 0.002 0.000 0.337 235 Y C 0.701 176.570 175.900 -0.052 0.000 1.051 235 Y CA -1.199 56.907 58.100 0.011 0.000 1.121 235 Y CB 0.206 38.702 38.460 0.059 0.000 1.299 235 Y HN -0.139 nan 8.280 nan 0.000 0.498 236 D N -1.098 119.362 120.400 0.100 0.000 2.290 236 D HA -0.012 4.629 4.640 0.002 0.000 0.224 236 D C -0.110 176.062 176.300 -0.213 0.000 0.967 236 D CA 1.248 55.172 54.000 -0.127 0.000 0.893 236 D CB 0.171 40.861 40.800 -0.183 0.000 1.037 236 D HN 0.518 nan 8.370 nan 0.000 0.477 237 H N -0.029 119.128 119.070 0.145 0.000 2.524 237 H HA 0.376 4.934 4.556 0.002 0.000 0.353 237 H C -0.842 174.598 175.328 0.187 0.000 1.136 237 H CA -0.710 55.421 56.048 0.138 0.000 1.193 237 H CB 2.609 32.376 29.762 0.008 0.000 1.558 237 H HN -0.048 nan 8.280 nan 0.000 0.515 238 L N 3.950 125.360 121.223 0.311 0.000 2.337 238 L HA 0.255 4.596 4.340 0.002 0.000 0.269 238 L C -1.134 175.814 176.870 0.131 0.000 1.018 238 L CA -0.558 54.377 54.840 0.157 0.000 0.876 238 L CB 0.467 42.678 42.059 0.254 0.000 1.236 238 L HN 0.285 nan 8.230 nan 0.000 0.436 239 V N 7.978 127.944 119.914 0.087 0.000 2.293 239 V HA 0.378 4.499 4.120 0.002 0.000 0.275 239 V C -1.379 174.750 176.094 0.058 0.000 1.021 239 V CA -0.916 61.443 62.300 0.099 0.000 0.815 239 V CB 1.015 32.915 31.823 0.129 0.000 1.025 239 V HN 0.613 nan 8.190 nan 0.000 0.448 240 P HA -0.049 nan 4.420 nan 0.000 0.221 240 P C 0.223 177.560 177.300 0.061 0.000 1.150 240 P CA 1.091 64.209 63.100 0.030 0.000 0.800 240 P CB 0.468 32.184 31.700 0.026 0.000 0.787 241 D N -0.623 119.834 120.400 0.094 0.000 2.980 241 D HA 0.121 4.762 4.640 0.002 0.000 0.333 241 D C 1.160 177.545 176.300 0.143 0.000 1.356 241 D CA -0.412 53.674 54.000 0.143 0.000 0.847 241 D CB 0.344 41.216 40.800 0.121 0.000 1.122 241 D HN 0.009 nan 8.370 nan 0.000 0.475 242 L N 0.356 121.646 121.223 0.112 0.000 2.201 242 L HA -0.083 4.258 4.340 0.002 0.000 0.212 242 L C 1.952 178.877 176.870 0.092 0.000 1.105 242 L CA 1.214 56.114 54.840 0.100 0.000 0.775 242 L CB 0.031 42.141 42.059 0.084 0.000 0.913 242 L HN 0.051 nan 8.230 nan 0.000 0.440 243 V N -0.880 119.097 119.914 0.105 0.000 2.407 243 V HA -0.195 3.926 4.120 0.002 0.000 0.245 243 V C 2.230 178.381 176.094 0.096 0.000 1.041 243 V CA 1.610 63.965 62.300 0.092 0.000 1.040 243 V CB -0.028 31.856 31.823 0.101 0.000 0.671 243 V HN 0.429 nan 8.190 nan 0.000 0.455 244 L N -0.604 120.707 121.223 0.145 0.000 2.156 244 L HA -0.175 4.166 4.340 0.002 0.000 0.208 244 L C 2.617 179.600 176.870 0.189 0.000 1.095 244 L CA 1.468 56.428 54.840 0.200 0.000 0.770 244 L CB -0.642 41.558 42.059 0.235 0.000 0.914 244 L HN 0.379 nan 8.230 nan 0.000 0.439 245 Q N 0.084 119.984 119.800 0.167 0.000 2.084 245 Q HA -0.152 4.189 4.340 0.002 0.000 0.202 245 Q C 2.331 178.254 176.000 -0.128 0.000 0.978 245 Q CA 1.587 57.373 55.803 -0.029 0.000 0.844 245 Q CB -0.380 28.384 28.738 0.044 0.000 0.898 245 Q HN 0.598 nan 8.270 nan 0.000 0.426 246 G N 0.627 109.402 108.800 -0.041 0.000 2.421 246 G HA2 -0.167 3.794 3.960 0.002 0.000 0.217 246 G HA3 -0.167 3.794 3.960 0.002 0.000 0.217 246 G C 1.356 176.230 174.900 -0.044 0.000 1.143 246 G CA 0.505 45.578 45.100 -0.044 0.000 0.784 246 G HN 0.250 nan 8.290 nan 0.000 0.541 247 I N -0.188 120.367 120.570 -0.024 0.000 2.500 247 I HA 0.039 4.210 4.170 0.002 0.000 0.252 247 I C 2.637 178.705 176.117 -0.083 0.000 1.142 247 I CA 0.561 61.876 61.300 0.026 0.000 1.451 247 I CB -0.178 37.858 38.000 0.060 0.000 1.093 247 I HN 0.048 nan 8.210 nan 0.000 0.430 248 R N 1.172 121.532 120.500 -0.234 0.000 2.075 248 R HA -0.133 4.208 4.340 0.002 0.000 0.232 248 R C 2.230 178.309 176.300 -0.369 0.000 1.126 248 R CA 1.370 57.226 56.100 -0.406 0.000 0.963 248 R CB -0.028 29.788 30.300 -0.806 0.000 0.858 248 R HN 0.204 nan 8.270 nan 0.000 0.435 249 L N 0.777 121.808 121.223 -0.320 0.000 2.056 249 L HA 0.007 4.348 4.340 0.002 0.000 0.207 249 L C 2.525 179.242 176.870 -0.254 0.000 1.078 249 L CA 1.945 56.604 54.840 -0.302 0.000 0.749 249 L CB -1.056 40.831 42.059 -0.288 0.000 0.901 249 L HN 0.251 nan 8.230 nan 0.000 0.433 250 A N -0.743 121.961 122.820 -0.193 0.000 1.933 250 A HA -0.135 4.186 4.320 0.002 0.000 0.218 250 A C 2.484 179.687 177.584 -0.634 0.000 1.175 250 A CA 1.678 53.616 52.037 -0.165 0.000 0.628 250 A CB -0.788 18.291 19.000 0.133 0.000 0.814 250 A HN 0.387 nan 8.150 nan 0.000 0.444 251 A N -0.545 121.756 122.820 -0.865 0.000 1.902 251 A HA -0.125 4.196 4.320 0.002 0.000 0.217 251 A C 2.235 179.405 177.584 -0.691 0.000 1.181 251 A CA 1.839 53.134 52.037 -1.236 0.000 0.623 251 A CB -0.509 18.095 19.000 -0.659 0.000 0.818 251 A HN 0.532 nan 8.150 nan 0.000 0.443 252 M N -1.272 118.064 119.600 -0.440 0.000 2.229 252 M HA -0.049 4.432 4.480 0.002 0.000 0.264 252 M C 2.237 178.399 176.300 -0.229 0.000 1.063 252 M CA 1.327 56.454 55.300 -0.288 0.000 1.114 252 M CB -0.348 32.106 32.600 -0.244 0.000 1.387 252 M HN 0.393 nan 8.290 nan 0.000 0.420 253 M N -0.371 119.091 119.600 -0.230 0.000 2.296 253 M HA -0.130 4.351 4.480 0.002 0.000 0.265 253 M C 0.701 176.925 176.300 -0.126 0.000 1.064 253 M CA 1.086 56.300 55.300 -0.143 0.000 1.109 253 M CB -0.261 32.277 32.600 -0.104 0.000 1.396 253 M HN 0.265 nan 8.290 nan 0.000 0.430 254 N N -0.334 118.245 118.700 -0.202 0.000 2.234 254 N HA 0.095 4.836 4.740 0.002 0.000 0.227 254 N C -0.046 175.387 175.510 -0.129 0.000 1.151 254 N CA 0.108 53.086 53.050 -0.119 0.000 0.865 254 N CB 0.924 39.404 38.487 -0.011 0.000 1.066 254 N HN 0.103 nan 8.380 nan 0.000 0.515 255 T N 0.326 114.786 114.554 -0.158 0.000 2.934 255 T HA 0.602 4.953 4.350 0.002 0.000 0.283 255 T C 0.135 174.793 174.700 -0.071 0.000 1.005 255 T CA -0.469 61.562 62.100 -0.116 0.000 1.041 255 T CB 1.624 70.406 68.868 -0.143 0.000 1.042 255 T HN 0.190 nan 8.240 nan 0.000 0.505 256 A N 0.000 122.790 122.820 -0.049 0.000 2.254 256 A HA 0.000 4.321 4.320 0.002 0.000 0.244 256 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 256 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 256 A HN 0.000 nan 8.150 nan 0.000 0.486