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 2d7c_1_A DATA FIRST_RESID 7 DATA SEQUENCE EYDYLFKVVL IGDSGVGKSN LLSRFTRNEF NLESKSTIGV EFATRSIQVD DATA SEQUENCE GKTIKAQIWD TAGLERYRAI TSAYYRGAVG ALLVYDIAKH LTYENVERWL DATA SEQUENCE KELRDHADSN IVIXLVGNKS DLRHLRAVPT DEARAFAEKN GLSFIETSAL DATA SEQUENCE DSTNVEAAFQ TILTEIY 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.630 176.600 0.050 0.000 1.382 7 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 7 E CB 0.000 29.766 29.700 0.110 0.000 0.812 8 Y N 0.265 120.531 120.300 -0.057 0.000 2.602 8 Y HA 0.701 5.249 4.550 -0.002 0.000 0.342 8 Y C 0.481 176.314 175.900 -0.112 0.000 1.029 8 Y CA -0.849 57.210 58.100 -0.069 0.000 1.080 8 Y CB 0.853 39.271 38.460 -0.071 0.000 1.284 8 Y HN -0.270 nan 8.280 nan 0.000 0.485 9 D N 0.079 120.484 120.400 0.008 0.000 2.259 9 D HA 0.035 4.674 4.640 -0.003 0.000 0.216 9 D C -0.676 175.380 176.300 -0.408 0.000 0.961 9 D CA 1.445 55.319 54.000 -0.211 0.000 0.878 9 D CB 0.248 41.020 40.800 -0.046 0.000 1.009 9 D HN 0.465 nan 8.370 nan 0.000 0.490 10 Y N -0.071 120.162 120.300 -0.111 0.000 2.477 10 Y HA 0.446 4.994 4.550 -0.003 0.000 0.347 10 Y C -0.580 175.094 175.900 -0.377 0.000 0.981 10 Y CA -1.175 56.716 58.100 -0.349 0.000 1.033 10 Y CB 1.896 39.828 38.460 -0.880 0.000 1.245 10 Y HN -0.266 nan 8.280 nan 0.000 0.455 11 L N 4.201 125.308 121.223 -0.193 0.000 2.305 11 L HA 0.657 4.996 4.340 -0.003 0.000 0.284 11 L C -1.866 174.935 176.870 -0.115 0.000 1.013 11 L CA -0.607 54.077 54.840 -0.260 0.000 0.819 11 L CB 0.270 42.261 42.059 -0.113 0.000 1.227 11 L HN 0.546 nan 8.230 nan 0.000 0.417 12 F N 4.550 124.525 119.950 0.042 0.000 2.507 12 F HA 0.416 4.942 4.527 -0.002 0.000 0.328 12 F C 0.058 175.899 175.800 0.068 0.000 1.136 12 F CA -1.062 56.977 58.000 0.066 0.000 0.930 12 F CB 1.787 40.836 39.000 0.083 0.000 1.166 12 F HN 0.397 nan 8.300 nan 0.000 0.436 13 K N 4.011 124.563 120.400 0.254 0.000 2.276 13 K HA 0.573 4.891 4.320 -0.003 0.000 0.285 13 K C -1.431 175.245 176.600 0.126 0.000 1.062 13 K CA -0.277 56.113 56.287 0.171 0.000 0.918 13 K CB 1.094 33.613 32.500 0.031 0.000 1.055 13 K HN 0.489 nan 8.250 nan 0.000 0.477 14 V N 5.631 125.654 119.914 0.182 0.000 2.531 14 V HA 0.312 4.431 4.120 -0.003 0.000 0.301 14 V C -0.401 175.765 176.094 0.121 0.000 1.034 14 V CA -0.948 61.425 62.300 0.121 0.000 0.865 14 V CB 1.592 33.508 31.823 0.154 0.000 0.995 14 V HN 0.669 nan 8.190 nan 0.000 0.424 15 V N 3.615 123.532 119.914 0.005 0.000 2.732 15 V HA 0.729 4.848 4.120 -0.003 0.000 0.310 15 V C -0.598 175.530 176.094 0.056 0.000 1.053 15 V CA -0.838 61.430 62.300 -0.055 0.000 0.957 15 V CB 1.872 33.443 31.823 -0.420 0.000 1.018 15 V HN 0.652 nan 8.190 nan 0.000 0.452 16 L N 4.955 126.260 121.223 0.137 0.000 2.296 16 L HA 0.728 5.066 4.340 -0.003 0.000 0.286 16 L C -0.231 176.674 176.870 0.058 0.000 1.023 16 L CA -0.508 54.388 54.840 0.093 0.000 0.812 16 L CB 1.494 43.619 42.059 0.111 0.000 1.223 16 L HN 0.822 nan 8.230 nan 0.000 0.421 17 I N -0.328 120.191 120.570 -0.085 0.000 2.969 17 I HA 1.067 5.236 4.170 -0.003 0.000 0.307 17 I C -0.118 175.631 176.117 -0.613 0.000 1.149 17 I CA -0.702 60.387 61.300 -0.353 0.000 1.008 17 I CB 2.526 40.412 38.000 -0.189 0.000 1.232 17 I HN 0.630 nan 8.210 nan 0.000 0.435 18 G N 1.916 109.927 108.800 -1.315 0.000 2.333 18 G HA2 0.097 4.056 3.960 -0.003 0.000 0.330 18 G HA3 0.097 4.056 3.960 -0.003 0.000 0.330 18 G C -1.811 172.717 174.900 -0.621 0.000 1.465 18 G CA -0.981 43.469 45.100 -1.083 0.000 0.996 18 G HN 0.774 nan 8.290 nan 0.000 0.655 19 D N 0.137 120.539 120.400 0.004 0.000 2.443 19 D HA 0.359 4.998 4.640 -0.003 0.000 0.234 19 D C 1.180 177.541 176.300 0.103 0.000 1.172 19 D CA 0.900 55.054 54.000 0.258 0.000 0.878 19 D CB 1.158 42.132 40.800 0.288 0.000 1.204 19 D HN 0.553 nan 8.370 nan 0.000 0.453 20 S N 0.381 116.161 115.700 0.133 0.000 2.552 20 S HA 0.326 4.795 4.470 -0.003 0.000 0.289 20 S C 1.346 175.984 174.600 0.064 0.000 1.304 20 S CA 0.626 58.871 58.200 0.075 0.000 1.063 20 S CB 0.080 63.328 63.200 0.080 0.000 0.848 20 S HN 0.705 nan 8.310 nan 0.000 0.499 21 G N 2.257 111.081 108.800 0.040 0.000 2.195 21 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.246 21 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.246 21 G C 0.807 175.734 174.900 0.045 0.000 0.984 21 G CA 0.610 45.735 45.100 0.042 0.000 0.633 21 G HN 1.759 nan 8.290 nan 0.000 0.525 22 V N -1.896 118.041 119.914 0.039 0.000 2.970 22 V HA 0.491 4.610 4.120 -0.003 0.000 0.260 22 V C 1.984 178.092 176.094 0.023 0.000 1.100 22 V CA 1.984 64.304 62.300 0.033 0.000 1.122 22 V CB -0.255 31.585 31.823 0.029 0.000 0.721 22 V HN 2.293 nan 8.190 nan 0.000 0.483 23 G N -0.189 108.630 108.800 0.031 0.000 2.164 23 G HA2 -0.196 3.763 3.960 -0.003 0.000 0.154 23 G HA3 -0.196 3.763 3.960 -0.003 0.000 0.154 23 G C 0.593 175.526 174.900 0.055 0.000 1.014 23 G CA 0.240 45.374 45.100 0.057 0.000 0.683 23 G HN 0.456 nan 8.290 nan 0.000 0.500 24 K N 0.680 121.095 120.400 0.026 0.000 2.020 24 K HA -0.096 4.223 4.320 -0.003 0.000 0.212 24 K C 2.555 179.200 176.600 0.073 0.000 1.050 24 K CA 1.851 58.160 56.287 0.037 0.000 0.929 24 K CB -0.287 32.213 32.500 -0.000 0.000 0.714 24 K HN 0.296 nan 8.250 nan 0.000 0.443 25 S N 1.078 116.807 115.700 0.048 0.000 2.419 25 S HA -0.067 4.402 4.470 -0.003 0.000 0.233 25 S C 1.530 176.161 174.600 0.052 0.000 1.016 25 S CA 0.909 59.133 58.200 0.041 0.000 0.974 25 S CB -0.194 63.008 63.200 0.004 0.000 0.786 25 S HN 0.290 nan 8.310 nan 0.000 0.492 26 N N 1.061 119.805 118.700 0.074 0.000 2.416 26 N HA 0.144 4.883 4.740 -0.003 0.000 0.177 26 N C 1.504 177.127 175.510 0.189 0.000 1.036 26 N CA 0.430 53.557 53.050 0.129 0.000 0.901 26 N CB -0.095 38.515 38.487 0.205 0.000 0.976 26 N HN 0.359 nan 8.380 nan 0.000 0.444 27 L N 0.716 122.049 121.223 0.184 0.000 2.109 27 L HA -0.065 4.274 4.340 -0.003 0.000 0.207 27 L C 2.404 179.426 176.870 0.253 0.000 1.086 27 L CA 0.582 55.573 54.840 0.253 0.000 0.760 27 L CB -0.268 41.947 42.059 0.261 0.000 0.910 27 L HN 0.137 nan 8.230 nan 0.000 0.437 28 L N -0.453 120.888 121.223 0.196 0.000 2.027 28 L HA -0.213 4.126 4.340 -0.003 0.000 0.206 28 L C 2.831 179.730 176.870 0.049 0.000 1.074 28 L CA 1.826 56.742 54.840 0.127 0.000 0.745 28 L CB -0.163 41.960 42.059 0.107 0.000 0.898 28 L HN 0.371 nan 8.230 nan 0.000 0.433 29 S N -0.627 115.100 115.700 0.046 0.000 2.383 29 S HA -0.231 4.238 4.470 -0.003 0.000 0.227 29 S C 2.085 176.699 174.600 0.024 0.000 1.026 29 S CA 0.946 59.152 58.200 0.011 0.000 0.981 29 S CB -0.447 62.754 63.200 0.002 0.000 0.818 29 S HN 0.423 nan 8.310 nan 0.000 0.472 30 R N 0.985 121.536 120.500 0.085 0.000 2.066 30 R HA 0.071 4.409 4.340 -0.003 0.000 0.232 30 R C 1.895 178.219 176.300 0.040 0.000 1.131 30 R CA 1.568 57.722 56.100 0.090 0.000 0.955 30 R CB -1.344 29.044 30.300 0.146 0.000 0.851 30 R HN 0.469 nan 8.270 nan 0.000 0.432 31 F N 0.746 120.579 119.950 -0.195 0.000 2.146 31 F HA -0.110 4.415 4.527 -0.002 0.000 0.298 31 F C 2.074 177.704 175.800 -0.283 0.000 1.096 31 F CA 2.175 59.948 58.000 -0.379 0.000 1.275 31 F CB -0.713 37.661 39.000 -1.044 0.000 1.008 31 F HN 0.257 nan 8.300 nan 0.000 0.480 32 T N -2.621 111.739 114.554 -0.323 0.000 3.054 32 T HA 0.118 4.466 4.350 -0.003 0.000 0.259 32 T C 1.652 176.208 174.700 -0.240 0.000 1.092 32 T CA 0.496 62.382 62.100 -0.356 0.000 1.121 32 T CB -0.127 68.617 68.868 -0.207 0.000 0.912 32 T HN 0.332 nan 8.240 nan 0.000 0.489 33 R N 0.509 120.914 120.500 -0.158 0.000 2.549 33 R HA 0.359 4.697 4.340 -0.003 0.000 0.361 33 R C 0.247 176.502 176.300 -0.075 0.000 0.969 33 R CA -0.110 55.923 56.100 -0.112 0.000 1.158 33 R CB 0.036 30.285 30.300 -0.085 0.000 1.456 33 R HN 0.367 nan 8.270 nan 0.000 0.540 34 N N 2.076 120.735 118.700 -0.069 0.000 2.727 34 N HA -0.217 4.521 4.740 -0.003 0.000 0.249 34 N C -0.890 174.628 175.510 0.012 0.000 1.048 34 N CA 0.777 53.812 53.050 -0.025 0.000 0.714 34 N CB -0.190 38.276 38.487 -0.036 0.000 0.959 34 N HN 0.464 nan 8.380 nan 0.000 0.544 35 E N 0.458 120.676 120.200 0.030 0.000 2.266 35 E HA 0.496 4.844 4.350 -0.003 0.000 0.268 35 E C -1.620 175.064 176.600 0.140 0.000 0.879 35 E CA -0.725 55.710 56.400 0.059 0.000 0.762 35 E CB 1.193 30.896 29.700 0.006 0.000 1.199 35 E HN 0.185 nan 8.360 nan 0.000 0.422 36 F N 3.379 123.323 119.950 -0.010 0.000 2.565 36 F HA 0.467 4.992 4.527 -0.003 0.000 0.313 36 F C -1.412 174.385 175.800 -0.005 0.000 1.091 36 F CA -0.779 57.219 58.000 -0.003 0.000 0.915 36 F CB 1.766 40.767 39.000 0.003 0.000 1.208 36 F HN 0.515 nan 8.300 nan 0.000 0.453 37 N N 6.043 124.193 118.700 -0.918 0.000 2.540 37 N HA 0.219 4.957 4.740 -0.003 0.000 0.275 37 N C -0.021 174.965 175.510 -0.873 0.000 1.053 37 N CA -0.553 52.115 53.050 -0.636 0.000 0.876 37 N CB 1.356 39.646 38.487 -0.329 0.000 1.284 37 N HN 0.777 nan 8.380 nan 0.000 0.518 38 L N 3.504 124.376 121.223 -0.584 0.000 2.275 38 L HA 0.072 4.410 4.340 -0.003 0.000 0.215 38 L C 0.683 177.452 176.870 -0.168 0.000 1.119 38 L CA 1.910 56.580 54.840 -0.283 0.000 0.790 38 L CB -0.026 42.049 42.059 0.026 0.000 0.919 38 L HN 0.618 nan 8.230 nan 0.000 0.443 39 E N -0.990 119.111 120.200 -0.164 0.000 2.496 39 E HA 0.165 4.513 4.350 -0.003 0.000 0.200 39 E C 0.543 177.078 176.600 -0.107 0.000 1.016 39 E CA 0.174 56.514 56.400 -0.100 0.000 0.962 39 E CB -0.110 29.550 29.700 -0.067 0.000 1.071 39 E HN 0.441 nan 8.360 nan 0.000 0.457 40 S N 0.493 116.100 115.700 -0.155 0.000 2.558 40 S HA 0.110 4.578 4.470 -0.003 0.000 0.288 40 S C 0.320 174.876 174.600 -0.074 0.000 1.318 40 S CA -0.351 57.775 58.200 -0.124 0.000 1.056 40 S CB 1.055 64.163 63.200 -0.153 0.000 0.853 40 S HN 0.013 nan 8.310 nan 0.000 0.505 41 K N 1.256 121.623 120.400 -0.056 0.000 2.139 41 K HA 0.412 4.731 4.320 -0.003 0.000 0.243 41 K C 0.254 176.839 176.600 -0.026 0.000 0.983 41 K CA -0.697 55.570 56.287 -0.035 0.000 0.890 41 K CB 1.280 33.763 32.500 -0.030 0.000 1.090 41 K HN 0.670 nan 8.250 nan 0.000 0.445 42 S N 0.974 116.666 115.700 -0.014 0.000 2.558 42 S HA -0.027 4.442 4.470 -0.003 0.000 0.293 42 S C -0.227 174.367 174.600 -0.010 0.000 1.292 42 S CA -0.161 58.035 58.200 -0.006 0.000 1.063 42 S CB 0.061 63.263 63.200 0.003 0.000 0.831 42 S HN 0.434 nan 8.310 nan 0.000 0.499 43 T N 6.182 120.731 114.554 -0.009 0.000 2.916 43 T HA 0.247 4.596 4.350 -0.003 0.000 0.303 43 T C 0.231 174.927 174.700 -0.006 0.000 1.025 43 T CA 0.152 62.246 62.100 -0.009 0.000 1.142 43 T CB -0.041 68.824 68.868 -0.004 0.000 0.947 43 T HN 0.511 nan 8.240 nan 0.000 0.544 44 I N 2.803 123.368 120.570 -0.007 0.000 2.359 44 I HA 0.510 4.679 4.170 -0.003 0.000 0.294 44 I C 1.222 177.341 176.117 0.004 0.000 0.987 44 I CA -0.144 61.154 61.300 -0.003 0.000 1.225 44 I CB 1.028 39.025 38.000 -0.006 0.000 1.366 44 I HN 0.920 nan 8.210 nan 0.000 0.466 45 G N 5.053 113.859 108.800 0.009 0.000 2.552 45 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.265 45 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.265 45 G C -0.669 174.258 174.900 0.044 0.000 1.234 45 G CA -0.433 44.682 45.100 0.025 0.000 0.944 45 G HN 0.564 nan 8.290 nan 0.000 0.568 46 V N 1.696 121.666 119.914 0.093 0.000 2.709 46 V HA 0.713 4.831 4.120 -0.003 0.000 0.308 46 V C -0.064 176.125 176.094 0.159 0.000 1.062 46 V CA 0.097 62.508 62.300 0.186 0.000 0.901 46 V CB 1.638 33.650 31.823 0.316 0.000 1.003 46 V HN 1.098 nan 8.190 nan 0.000 0.425 47 E N 4.200 124.479 120.200 0.131 0.000 2.446 47 E HA 0.835 5.184 4.350 -0.003 0.000 0.276 47 E C -1.495 175.015 176.600 -0.151 0.000 0.969 47 E CA -0.890 55.474 56.400 -0.059 0.000 0.800 47 E CB 3.050 32.680 29.700 -0.118 0.000 1.341 47 E HN 0.523 nan 8.360 nan 0.000 0.460 48 F N -1.241 118.394 119.950 -0.524 0.000 2.631 48 F HA 0.895 5.421 4.527 -0.003 0.000 0.308 48 F C -1.690 173.860 175.800 -0.417 0.000 1.097 48 F CA -0.985 56.592 58.000 -0.705 0.000 0.952 48 F CB 1.594 39.589 39.000 -1.675 0.000 1.307 48 F HN 0.708 nan 8.300 nan 0.000 0.450 49 A N 1.177 123.899 122.820 -0.163 0.000 2.498 49 A HA 0.862 5.181 4.320 -0.003 0.000 0.298 49 A C -0.707 176.878 177.584 0.002 0.000 1.075 49 A CA -0.312 51.622 52.037 -0.170 0.000 0.714 49 A CB 1.499 20.410 19.000 -0.149 0.000 1.299 49 A HN 1.311 nan 8.150 nan 0.000 0.407 50 T N -1.121 113.413 114.554 -0.035 0.000 2.932 50 T HA 0.846 5.195 4.350 -0.003 0.000 0.289 50 T C -0.447 174.193 174.700 -0.100 0.000 1.039 50 T CA -0.773 61.319 62.100 -0.012 0.000 1.024 50 T CB 1.671 70.536 68.868 -0.005 0.000 1.090 50 T HN 1.155 nan 8.240 nan 0.000 0.496 51 R N 0.720 121.157 120.500 -0.106 0.000 2.536 51 R HA 0.531 4.869 4.340 -0.003 0.000 0.269 51 R C -1.253 174.970 176.300 -0.127 0.000 1.113 51 R CA -0.288 55.673 56.100 -0.232 0.000 0.948 51 R CB 1.616 31.560 30.300 -0.594 0.000 1.237 51 R HN 1.001 nan 8.270 nan 0.000 0.441 52 S N 5.097 120.726 115.700 -0.118 0.000 2.462 52 S HA 0.758 5.226 4.470 -0.003 0.000 0.294 52 S C 0.316 174.898 174.600 -0.030 0.000 1.144 52 S CA -0.650 57.521 58.200 -0.047 0.000 1.088 52 S CB 0.458 63.642 63.200 -0.025 0.000 1.009 52 S HN 0.660 nan 8.310 nan 0.000 0.484 53 I N -0.929 119.662 120.570 0.036 0.000 3.145 53 I HA 0.603 4.772 4.170 -0.003 0.000 0.313 53 I C -1.115 175.050 176.117 0.080 0.000 1.122 53 I CA -1.233 60.106 61.300 0.065 0.000 0.987 53 I CB 1.923 40.010 38.000 0.146 0.000 1.236 53 I HN 0.366 nan 8.210 nan 0.000 0.453 54 Q N 2.496 122.346 119.800 0.082 0.000 2.257 54 Q HA 0.625 4.963 4.340 -0.003 0.000 0.255 54 Q C -1.137 174.930 176.000 0.112 0.000 0.920 54 Q CA -0.641 55.214 55.803 0.086 0.000 0.927 54 Q CB 2.515 31.294 28.738 0.068 0.000 1.229 54 Q HN 0.593 nan 8.270 nan 0.000 0.433 55 V N 2.607 122.601 119.914 0.133 0.000 2.567 55 V HA 0.117 4.235 4.120 -0.003 0.000 0.298 55 V C 0.003 176.227 176.094 0.217 0.000 1.047 55 V CA -0.718 61.689 62.300 0.179 0.000 0.880 55 V CB 1.731 33.707 31.823 0.256 0.000 1.009 55 V HN 0.863 nan 8.190 nan 0.000 0.429 56 D N 4.027 124.518 120.400 0.151 0.000 2.837 56 D HA -0.190 4.448 4.640 -0.003 0.000 0.230 56 D C 1.277 177.664 176.300 0.144 0.000 1.152 56 D CA 2.302 56.381 54.000 0.131 0.000 0.736 56 D CB -1.044 39.835 40.800 0.131 0.000 1.084 56 D HN 1.726 nan 8.370 nan 0.000 0.429 57 G N -1.044 107.827 108.800 0.119 0.000 2.159 57 G HA2 -0.306 3.653 3.960 -0.003 0.000 0.256 57 G HA3 -0.306 3.653 3.960 -0.003 0.000 0.256 57 G C 0.185 175.155 174.900 0.116 0.000 0.977 57 G CA 0.690 45.851 45.100 0.102 0.000 0.652 57 G HN 0.462 nan 8.290 nan 0.000 0.531 58 K N 0.562 121.047 120.400 0.141 0.000 2.203 58 K HA 0.584 4.903 4.320 -0.003 0.000 0.251 58 K C -0.194 176.464 176.600 0.097 0.000 0.944 58 K CA -0.463 55.903 56.287 0.132 0.000 0.829 58 K CB 1.556 34.130 32.500 0.122 0.000 1.125 58 K HN 0.058 nan 8.250 nan 0.000 0.430 59 T N 3.402 118.015 114.554 0.099 0.000 2.723 59 T HA 0.315 4.664 4.350 -0.003 0.000 0.297 59 T C 0.296 175.052 174.700 0.094 0.000 0.925 59 T CA -0.464 61.688 62.100 0.087 0.000 1.030 59 T CB 0.045 68.963 68.868 0.084 0.000 0.905 59 T HN 0.173 nan 8.240 nan 0.000 0.502 60 I N 3.674 124.273 120.570 0.049 0.000 2.336 60 I HA 0.365 4.534 4.170 -0.003 0.000 0.292 60 I C 0.400 176.501 176.117 -0.027 0.000 0.991 60 I CA -0.959 60.327 61.300 -0.024 0.000 1.227 60 I CB 1.355 39.358 38.000 0.004 0.000 1.366 60 I HN 0.508 nan 8.210 nan 0.000 0.466 61 K N 5.551 125.861 120.400 -0.149 0.000 2.292 61 K HA 0.624 4.943 4.320 -0.003 0.000 0.270 61 K C -0.501 176.030 176.600 -0.116 0.000 1.062 61 K CA -0.420 55.733 56.287 -0.223 0.000 0.916 61 K CB 0.889 32.990 32.500 -0.666 0.000 1.166 61 K HN 0.770 nan 8.250 nan 0.000 0.458 62 A N 4.326 127.176 122.820 0.050 0.000 2.320 62 A HA 0.159 4.477 4.320 -0.003 0.000 0.287 62 A C -0.565 177.111 177.584 0.153 0.000 1.181 62 A CA -0.403 51.750 52.037 0.193 0.000 0.831 62 A CB 0.577 19.807 19.000 0.383 0.000 1.102 62 A HN 0.816 nan 8.150 nan 0.000 0.513 63 Q N 3.179 123.081 119.800 0.170 0.000 2.425 63 Q HA 0.402 4.740 4.340 -0.003 0.000 0.254 63 Q C -1.184 174.968 176.000 0.253 0.000 1.032 63 Q CA -0.579 55.320 55.803 0.160 0.000 0.798 63 Q CB 0.525 29.328 28.738 0.107 0.000 1.210 63 Q HN 0.659 nan 8.270 nan 0.000 0.491 64 I N 3.778 124.478 120.570 0.216 0.000 2.325 64 I HA 0.248 4.416 4.170 -0.003 0.000 0.291 64 I C -0.383 175.831 176.117 0.161 0.000 1.019 64 I CA -0.373 61.081 61.300 0.257 0.000 1.302 64 I CB -0.144 38.020 38.000 0.274 0.000 1.401 64 I HN 0.574 nan 8.210 nan 0.000 0.485 65 W N 4.923 126.263 121.300 0.066 0.000 2.449 65 W HA 0.488 5.147 4.660 -0.002 0.000 0.331 65 W C 0.143 176.745 176.519 0.138 0.000 1.119 65 W CA -0.011 57.368 57.345 0.057 0.000 1.240 65 W CB 0.904 30.212 29.460 -0.253 0.000 1.251 65 W HN 0.388 nan 8.180 nan 0.000 0.576 66 D N 0.266 120.922 120.400 0.427 0.000 2.661 66 D HA 0.609 5.248 4.640 -0.003 0.000 0.228 66 D C -1.271 175.201 176.300 0.287 0.000 1.210 66 D CA -0.261 53.933 54.000 0.323 0.000 0.826 66 D CB 2.260 43.154 40.800 0.156 0.000 1.542 66 D HN 0.217 nan 8.370 nan 0.000 0.447 67 T N 0.260 114.881 114.554 0.113 0.000 2.775 67 T HA 0.655 5.003 4.350 -0.003 0.000 0.320 67 T C -1.295 173.364 174.700 -0.068 0.000 1.597 67 T CA -0.119 61.967 62.100 -0.022 0.000 1.022 67 T CB 0.716 69.457 68.868 -0.212 0.000 1.485 67 T HN 0.579 nan 8.240 nan 0.000 0.494 68 A N 0.779 123.566 122.820 -0.054 0.000 2.483 68 A HA 0.540 4.859 4.320 -0.003 0.000 0.238 68 A C 1.110 178.673 177.584 -0.034 0.000 1.070 68 A CA 0.351 52.370 52.037 -0.031 0.000 0.770 68 A CB -0.257 18.740 19.000 -0.005 0.000 1.008 68 A HN 1.218 nan 8.150 nan 0.000 0.497 69 G N 2.007 110.805 108.800 -0.003 0.000 3.343 69 G HA2 0.462 4.420 3.960 -0.003 0.000 0.264 69 G HA3 0.462 4.420 3.960 -0.003 0.000 0.264 69 G C -0.061 175.023 174.900 0.306 0.000 0.884 69 G CA -0.470 44.669 45.100 0.065 0.000 1.916 69 G HN 0.614 nan 8.290 nan 0.000 0.618 70 L N 1.204 122.580 121.223 0.255 0.000 2.369 70 L HA 0.180 4.519 4.340 -0.003 0.000 0.279 70 L C 0.335 177.316 176.870 0.186 0.000 1.108 70 L CA -0.536 54.414 54.840 0.183 0.000 0.852 70 L CB 0.899 43.009 42.059 0.084 0.000 1.169 70 L HN 0.243 nan 8.230 nan 0.000 0.452 71 E N 6.455 126.713 120.200 0.097 0.000 2.127 71 E HA 0.047 4.396 4.350 -0.003 0.000 0.295 71 E C -0.208 176.344 176.600 -0.079 0.000 1.155 71 E CA 0.130 56.482 56.400 -0.080 0.000 1.201 71 E CB -0.340 29.327 29.700 -0.054 0.000 1.083 71 E HN 0.551 nan 8.360 nan 0.000 0.472 72 R N 0.151 120.604 120.500 -0.077 0.000 2.824 72 R HA 0.181 4.519 4.340 -0.003 0.000 0.267 72 R C -1.208 175.107 176.300 0.025 0.000 1.035 72 R CA -0.936 55.157 56.100 -0.011 0.000 0.887 72 R CB 0.322 30.635 30.300 0.021 0.000 1.262 72 R HN 0.038 nan 8.270 nan 0.000 0.487 73 Y N 2.195 122.473 120.300 -0.037 0.000 2.397 73 Y HA 0.412 4.961 4.550 -0.002 0.000 0.335 73 Y C -0.405 175.489 175.900 -0.009 0.000 1.213 73 Y CA 0.286 58.377 58.100 -0.016 0.000 1.391 73 Y CB 0.968 39.431 38.460 0.006 0.000 1.293 73 Y HN 0.485 nan 8.280 nan 0.000 0.557 74 R N 3.210 123.345 120.500 -0.608 0.000 2.795 74 R HA 0.535 4.874 4.340 -0.003 0.000 0.275 74 R C 0.395 176.469 176.300 -0.377 0.000 0.981 74 R CA -0.300 55.608 56.100 -0.321 0.000 0.917 74 R CB 1.782 31.945 30.300 -0.230 0.000 1.202 74 R HN 0.825 nan 8.270 nan 0.000 0.469 75 A N 2.062 124.833 122.820 -0.083 0.000 2.076 75 A HA -0.130 4.189 4.320 -0.003 0.000 0.220 75 A C 1.778 179.330 177.584 -0.054 0.000 1.160 75 A CA 1.483 53.522 52.037 0.003 0.000 0.653 75 A CB -0.713 18.314 19.000 0.045 0.000 0.801 75 A HN 0.748 nan 8.150 nan 0.000 0.455 76 I N -4.038 116.464 120.570 -0.113 0.000 3.251 76 I HA -0.007 4.162 4.170 -0.003 0.000 0.277 76 I C 1.793 177.831 176.117 -0.131 0.000 1.268 76 I CA 1.164 62.413 61.300 -0.086 0.000 1.449 76 I CB -0.846 37.109 38.000 -0.075 0.000 1.083 76 I HN 0.002 nan 8.210 nan 0.000 0.464 77 T N 0.837 115.219 114.554 -0.286 0.000 2.624 77 T HA -0.280 4.069 4.350 -0.003 0.000 0.268 77 T C 2.052 176.713 174.700 -0.066 0.000 1.041 77 T CA 2.398 64.311 62.100 -0.311 0.000 1.159 77 T CB -0.432 67.984 68.868 -0.753 0.000 0.863 77 T HN 0.557 nan 8.240 nan 0.000 0.434 78 S N 0.791 116.485 115.700 -0.010 0.000 2.359 78 S HA -0.108 4.360 4.470 -0.003 0.000 0.224 78 S C 2.392 177.050 174.600 0.095 0.000 1.035 78 S CA 1.478 59.769 58.200 0.151 0.000 1.018 78 S CB -0.618 62.691 63.200 0.181 0.000 0.876 78 S HN 0.546 nan 8.310 nan 0.000 0.448 79 A N -0.294 122.544 122.820 0.029 0.000 1.969 79 A HA -0.031 4.288 4.320 -0.003 0.000 0.218 79 A C 2.009 179.509 177.584 -0.139 0.000 1.169 79 A CA 1.574 53.589 52.037 -0.038 0.000 0.635 79 A CB -1.080 17.907 19.000 -0.022 0.000 0.810 79 A HN 0.731 nan 8.150 nan 0.000 0.445 80 Y N -0.925 119.214 120.300 -0.269 0.000 2.181 80 Y HA -0.248 4.301 4.550 -0.002 0.000 0.288 80 Y C 1.979 177.585 175.900 -0.489 0.000 1.146 80 Y CA 1.989 59.827 58.100 -0.438 0.000 1.164 80 Y CB -0.383 37.810 38.460 -0.445 0.000 0.982 80 Y HN 0.430 nan 8.280 nan 0.000 0.515 81 Y N -0.351 119.894 120.300 -0.092 0.000 2.519 81 Y HA 0.073 4.621 4.550 -0.003 0.000 0.287 81 Y C 1.240 177.044 175.900 -0.160 0.000 1.128 81 Y CA 0.211 58.237 58.100 -0.123 0.000 1.282 81 Y CB -0.144 38.336 38.460 0.033 0.000 1.027 81 Y HN -0.218 nan 8.280 nan 0.000 0.551 82 R N 0.825 121.308 120.500 -0.029 0.000 2.486 82 R HA 0.047 4.386 4.340 -0.003 0.000 0.303 82 R C 1.174 177.397 176.300 -0.127 0.000 0.958 82 R CA 1.184 57.249 56.100 -0.058 0.000 1.077 82 R CB -0.337 29.921 30.300 -0.070 0.000 0.921 82 R HN 0.583 nan 8.270 nan 0.000 0.406 83 G N 2.228 110.993 108.800 -0.060 0.000 2.184 83 G HA2 -0.357 3.602 3.960 -0.003 0.000 0.264 83 G HA3 -0.357 3.602 3.960 -0.003 0.000 0.264 83 G C 0.155 175.022 174.900 -0.055 0.000 0.975 83 G CA 0.167 45.235 45.100 -0.054 0.000 0.642 83 G HN 0.931 nan 8.290 nan 0.000 0.536 84 A N 0.106 122.878 122.820 -0.080 0.000 2.488 84 A HA 0.624 4.943 4.320 -0.003 0.000 0.249 84 A C 1.559 179.135 177.584 -0.014 0.000 1.083 84 A CA 0.745 52.743 52.037 -0.064 0.000 0.768 84 A CB 0.722 19.679 19.000 -0.071 0.000 1.017 84 A HN 1.583 nan 8.150 nan 0.000 0.496 85 V N 0.826 120.730 119.914 -0.016 0.000 3.643 85 V HA 0.556 4.674 4.120 -0.003 0.000 0.280 85 V C 0.771 176.819 176.094 -0.076 0.000 1.351 85 V CA 0.543 62.807 62.300 -0.059 0.000 1.073 85 V CB -0.657 31.087 31.823 -0.132 0.000 0.863 85 V HN 1.168 nan 8.190 nan 0.000 0.436 86 G N -0.731 108.047 108.800 -0.036 0.000 2.690 86 G HA2 0.814 4.773 3.960 -0.003 0.000 0.293 86 G HA3 0.814 4.773 3.960 -0.003 0.000 0.293 86 G C -1.429 173.474 174.900 0.005 0.000 1.399 86 G CA -0.256 44.825 45.100 -0.032 0.000 0.890 86 G HN 0.923 nan 8.290 nan 0.000 0.485 87 A N 0.214 123.036 122.820 0.004 0.000 2.488 87 A HA 0.725 5.043 4.320 -0.003 0.000 0.298 87 A C -1.712 175.865 177.584 -0.011 0.000 1.044 87 A CA -0.503 51.555 52.037 0.035 0.000 0.693 87 A CB 1.700 20.776 19.000 0.127 0.000 1.272 87 A HN 0.714 nan 8.150 nan 0.000 0.402 88 L N 2.053 123.252 121.223 -0.039 0.000 2.280 88 L HA 0.471 4.810 4.340 -0.003 0.000 0.287 88 L C -0.289 176.566 176.870 -0.026 0.000 1.023 88 L CA -0.005 54.780 54.840 -0.091 0.000 0.819 88 L CB 1.425 43.357 42.059 -0.213 0.000 1.212 88 L HN 0.703 nan 8.230 nan 0.000 0.420 89 L N 5.279 126.519 121.223 0.028 0.000 2.259 89 L HA 0.548 4.886 4.340 -0.003 0.000 0.288 89 L C -0.833 176.088 176.870 0.086 0.000 1.051 89 L CA -0.493 54.386 54.840 0.064 0.000 0.824 89 L CB 0.806 42.964 42.059 0.164 0.000 1.206 89 L HN 0.322 nan 8.230 nan 0.000 0.429 90 V N 5.108 125.021 119.914 -0.001 0.000 2.532 90 V HA 0.471 4.589 4.120 -0.003 0.000 0.295 90 V C -0.479 175.685 176.094 0.117 0.000 1.041 90 V CA -0.553 61.756 62.300 0.015 0.000 0.926 90 V CB 1.278 33.061 31.823 -0.067 0.000 0.992 90 V HN 0.698 nan 8.190 nan 0.000 0.457 91 Y N 0.465 120.792 120.300 0.045 0.000 2.669 91 Y HA 0.813 5.361 4.550 -0.002 0.000 0.335 91 Y C -0.966 174.972 175.900 0.063 0.000 1.116 91 Y CA -1.739 56.408 58.100 0.078 0.000 1.081 91 Y CB 1.460 40.013 38.460 0.156 0.000 1.297 91 Y HN 0.496 nan 8.280 nan 0.000 0.484 92 D N 1.607 122.106 120.400 0.166 0.000 2.414 92 D HA 0.207 4.846 4.640 -0.003 0.000 0.232 92 D C 0.920 177.304 176.300 0.141 0.000 1.070 92 D CA -0.638 53.393 54.000 0.052 0.000 0.839 92 D CB 1.046 41.899 40.800 0.087 0.000 1.079 92 D HN 0.781 nan 8.370 nan 0.000 0.521 93 I N 1.419 121.994 120.570 0.008 0.000 2.657 93 I HA -0.102 4.067 4.170 -0.003 0.000 0.261 93 I C 1.422 177.593 176.117 0.090 0.000 1.212 93 I CA 1.110 62.476 61.300 0.110 0.000 1.453 93 I CB -0.043 37.972 38.000 0.025 0.000 1.092 93 I HN 0.258 nan 8.210 nan 0.000 0.452 94 A N 0.452 123.304 122.820 0.054 0.000 2.275 94 A HA 0.215 4.533 4.320 -0.003 0.000 0.212 94 A C 0.792 178.417 177.584 0.069 0.000 1.201 94 A CA 0.178 52.233 52.037 0.031 0.000 0.843 94 A CB 0.039 19.029 19.000 -0.016 0.000 0.873 94 A HN 0.245 nan 8.150 nan 0.000 0.492 95 K N 0.123 120.592 120.400 0.115 0.000 2.621 95 K HA 0.185 4.503 4.320 -0.003 0.000 0.233 95 K C -0.057 176.653 176.600 0.184 0.000 0.972 95 K CA -0.518 55.851 56.287 0.136 0.000 0.988 95 K CB 0.466 33.038 32.500 0.119 0.000 1.187 95 K HN 0.370 nan 8.250 nan 0.000 0.471 96 H N 2.074 121.206 119.070 0.102 0.000 2.457 96 H HA -0.128 4.426 4.556 -0.003 0.000 0.297 96 H C 1.368 176.773 175.328 0.129 0.000 1.092 96 H CA 1.380 57.498 56.048 0.117 0.000 1.309 96 H CB 0.615 30.420 29.762 0.071 0.000 1.382 96 H HN 0.377 nan 8.280 nan 0.000 0.535 97 L N 1.226 122.572 121.223 0.204 0.000 2.083 97 L HA -0.144 4.195 4.340 -0.003 0.000 0.209 97 L C 2.737 179.667 176.870 0.099 0.000 1.083 97 L CA 2.399 57.324 54.840 0.141 0.000 0.752 97 L CB -1.111 41.018 42.059 0.117 0.000 0.899 97 L HN 0.409 nan 8.230 nan 0.000 0.433 98 T N -3.681 110.956 114.554 0.139 0.000 2.962 98 T HA -0.254 4.095 4.350 -0.003 0.000 0.270 98 T C 1.864 176.656 174.700 0.153 0.000 1.088 98 T CA 1.438 63.649 62.100 0.184 0.000 1.127 98 T CB -0.861 68.146 68.868 0.232 0.000 0.883 98 T HN 0.478 nan 8.240 nan 0.000 0.493 99 Y N 1.915 122.139 120.300 -0.128 0.000 2.286 99 Y HA 0.196 4.745 4.550 -0.002 0.000 0.293 99 Y C 2.249 177.913 175.900 -0.393 0.000 1.124 99 Y CA 0.907 58.741 58.100 -0.442 0.000 1.178 99 Y CB -0.218 37.801 38.460 -0.735 0.000 1.010 99 Y HN 0.277 nan 8.280 nan 0.000 0.536 100 E N -0.062 119.915 120.200 -0.373 0.000 2.118 100 E HA -0.211 4.138 4.350 -0.003 0.000 0.195 100 E C 1.484 177.914 176.600 -0.284 0.000 0.992 100 E CA 1.179 57.377 56.400 -0.336 0.000 0.804 100 E CB -0.165 29.489 29.700 -0.076 0.000 0.741 100 E HN 0.469 nan 8.360 nan 0.000 0.458 101 N N 0.414 119.027 118.700 -0.144 0.000 2.515 101 N HA -0.060 4.678 4.740 -0.003 0.000 0.185 101 N C 1.628 177.137 175.510 -0.001 0.000 1.109 101 N CA 0.242 53.245 53.050 -0.078 0.000 0.903 101 N CB 0.190 38.700 38.487 0.037 0.000 0.969 101 N HN 0.008 nan 8.380 nan 0.000 0.450 102 V N 1.325 121.188 119.914 -0.086 0.000 2.324 102 V HA -0.259 3.860 4.120 -0.003 0.000 0.250 102 V C 2.483 178.593 176.094 0.026 0.000 1.060 102 V CA 1.813 64.120 62.300 0.012 0.000 1.042 102 V CB -0.411 31.219 31.823 -0.322 0.000 0.650 102 V HN 0.274 nan 8.190 nan 0.000 0.450 103 E N 0.704 120.807 120.200 -0.162 0.000 2.085 103 E HA -0.262 4.087 4.350 -0.003 0.000 0.194 103 E C 2.338 178.940 176.600 0.004 0.000 0.994 103 E CA 1.774 58.161 56.400 -0.022 0.000 0.801 103 E CB -0.398 29.244 29.700 -0.098 0.000 0.743 103 E HN 0.464 nan 8.360 nan 0.000 0.453 104 R N -0.942 119.500 120.500 -0.097 0.000 2.081 104 R HA -0.138 4.201 4.340 -0.003 0.000 0.235 104 R C 2.146 178.360 176.300 -0.144 0.000 1.131 104 R CA 1.782 57.773 56.100 -0.182 0.000 0.960 104 R CB -0.520 29.565 30.300 -0.358 0.000 0.856 104 R HN 0.328 nan 8.270 nan 0.000 0.436 105 W N 0.365 121.695 121.300 0.050 0.000 2.388 105 W HA -0.163 4.496 4.660 -0.001 0.000 0.294 105 W C 2.028 178.610 176.519 0.105 0.000 1.212 105 W CA -0.025 57.376 57.345 0.093 0.000 1.271 105 W CB -0.316 29.204 29.460 0.100 0.000 1.126 105 W HN 0.164 nan 8.180 nan 0.000 0.535 106 L N 1.444 122.851 121.223 0.308 0.000 2.083 106 L HA -0.143 4.195 4.340 -0.003 0.000 0.209 106 L C 2.315 179.261 176.870 0.127 0.000 1.083 106 L CA 1.926 56.894 54.840 0.212 0.000 0.752 106 L CB -0.947 41.243 42.059 0.217 0.000 0.899 106 L HN -0.056 nan 8.230 nan 0.000 0.433 107 K N -0.485 119.976 120.400 0.100 0.000 2.057 107 K HA -0.247 4.071 4.320 -0.003 0.000 0.206 107 K C 2.139 178.784 176.600 0.076 0.000 1.050 107 K CA 1.662 57.982 56.287 0.056 0.000 0.935 107 K CB -0.193 32.323 32.500 0.027 0.000 0.715 107 K HN 0.532 nan 8.250 nan 0.000 0.439 108 E N 0.827 121.106 120.200 0.131 0.000 2.077 108 E HA -0.226 4.122 4.350 -0.003 0.000 0.193 108 E C 2.143 178.838 176.600 0.157 0.000 0.989 108 E CA 1.042 57.581 56.400 0.231 0.000 0.800 108 E CB -0.110 29.755 29.700 0.275 0.000 0.746 108 E HN 0.395 nan 8.360 nan 0.000 0.452 109 L N 0.617 121.856 121.223 0.027 0.000 2.017 109 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 109 L C 2.487 179.219 176.870 -0.229 0.000 1.073 109 L CA 1.192 55.849 54.840 -0.304 0.000 0.745 109 L CB -0.153 41.869 42.059 -0.062 0.000 0.894 109 L HN 0.067 nan 8.230 nan 0.000 0.432 110 R N 0.173 120.623 120.500 -0.083 0.000 2.152 110 R HA -0.112 4.226 4.340 -0.003 0.000 0.232 110 R C 1.383 177.618 176.300 -0.107 0.000 1.117 110 R CA 1.138 57.191 56.100 -0.079 0.000 0.981 110 R CB -0.866 29.409 30.300 -0.041 0.000 0.870 110 R HN 0.525 nan 8.270 nan 0.000 0.451 111 D N -1.070 119.260 120.400 -0.115 0.000 2.349 111 D HA 0.009 4.647 4.640 -0.003 0.000 0.215 111 D C 0.795 176.782 176.300 -0.521 0.000 1.016 111 D CA 0.703 54.544 54.000 -0.265 0.000 0.870 111 D CB 0.252 40.896 40.800 -0.261 0.000 0.917 111 D HN 0.429 nan 8.370 nan 0.000 0.524 112 H N -0.890 118.102 119.070 -0.130 0.000 3.580 112 H HA 0.408 4.962 4.556 -0.003 0.000 0.245 112 H C 0.528 175.778 175.328 -0.130 0.000 1.015 112 H CA 0.111 56.107 56.048 -0.087 0.000 1.113 112 H CB 0.519 30.287 29.762 0.011 0.000 1.469 112 H HN -0.014 nan 8.280 nan 0.000 0.554 113 A N 0.828 123.534 122.820 -0.190 0.000 2.287 113 A HA 0.265 4.584 4.320 -0.003 0.000 0.273 113 A C -0.354 177.200 177.584 -0.050 0.000 1.091 113 A CA -0.348 51.620 52.037 -0.115 0.000 0.817 113 A CB 0.150 19.023 19.000 -0.212 0.000 1.069 113 A HN 0.340 nan 8.150 nan 0.000 0.492 114 D N -0.004 120.389 120.400 -0.013 0.000 2.443 114 D HA 0.143 4.781 4.640 -0.003 0.000 0.239 114 D C 1.587 177.871 176.300 -0.027 0.000 1.136 114 D CA 1.004 54.996 54.000 -0.013 0.000 0.879 114 D CB 0.774 41.572 40.800 -0.003 0.000 1.195 114 D HN 0.489 nan 8.370 nan 0.000 0.443 115 S N 2.766 118.450 115.700 -0.027 0.000 2.419 115 S HA -0.182 4.287 4.470 -0.003 0.000 0.233 115 S C 1.082 175.665 174.600 -0.028 0.000 1.016 115 S CA 0.651 58.833 58.200 -0.031 0.000 0.974 115 S CB -0.127 63.057 63.200 -0.027 0.000 0.786 115 S HN 0.555 nan 8.310 nan 0.000 0.492 116 N N 1.151 119.837 118.700 -0.023 0.000 2.276 116 N HA 0.316 5.054 4.740 -0.003 0.000 0.212 116 N C -0.009 175.482 175.510 -0.032 0.000 1.127 116 N CA -0.087 52.948 53.050 -0.026 0.000 0.834 116 N CB 0.151 38.626 38.487 -0.020 0.000 1.014 116 N HN 0.548 nan 8.380 nan 0.000 0.491 117 I N 1.449 122.002 120.570 -0.028 0.000 2.648 117 I HA -0.033 4.136 4.170 -0.003 0.000 0.284 117 I C -0.162 175.936 176.117 -0.031 0.000 1.153 117 I CA -0.195 61.089 61.300 -0.027 0.000 1.426 117 I CB 0.778 38.775 38.000 -0.006 0.000 1.381 117 I HN -0.279 nan 8.210 nan 0.000 0.571 118 V N 8.666 128.553 119.914 -0.046 0.000 2.461 118 V HA 0.302 4.420 4.120 -0.003 0.000 0.275 118 V C 0.491 176.569 176.094 -0.027 0.000 1.047 118 V CA 0.001 62.273 62.300 -0.046 0.000 0.955 118 V CB 0.917 32.696 31.823 -0.073 0.000 0.988 118 V HN 0.535 nan 8.190 nan 0.000 0.471 122 V N 3.684 123.676 119.914 0.129 0.000 2.378 122 V HA 0.765 4.883 4.120 -0.003 0.000 0.288 122 V C 0.686 176.589 176.094 -0.318 0.000 1.016 122 V CA -0.018 62.210 62.300 -0.120 0.000 0.840 122 V CB 1.647 33.366 31.823 -0.173 0.000 0.994 122 V HN 0.934 nan 8.190 nan 0.000 0.431 123 G N 3.124 111.620 108.800 -0.507 0.000 2.475 123 G HA2 0.360 4.318 3.960 -0.003 0.000 0.322 123 G HA3 0.360 4.318 3.960 -0.003 0.000 0.322 123 G C -0.278 174.305 174.900 -0.527 0.000 1.044 123 G CA -0.279 44.219 45.100 -1.002 0.000 1.047 123 G HN 0.623 nan 8.290 nan 0.000 0.436 124 N N 1.258 119.688 118.700 -0.450 0.000 2.458 124 N HA 0.303 5.042 4.740 -0.003 0.000 0.271 124 N C 0.600 176.017 175.510 -0.155 0.000 1.210 124 N CA -0.478 52.437 53.050 -0.224 0.000 0.978 124 N CB 0.478 38.882 38.487 -0.139 0.000 1.206 124 N HN 0.481 nan 8.380 nan 0.000 0.536 125 K N -0.990 119.358 120.400 -0.087 0.000 3.218 125 K HA -0.151 4.168 4.320 -0.003 0.000 0.276 125 K C 0.389 176.960 176.600 -0.049 0.000 1.173 125 K CA 0.724 56.982 56.287 -0.048 0.000 0.812 125 K CB -2.341 30.147 32.500 -0.020 0.000 1.275 125 K HN 0.654 nan 8.250 nan 0.000 0.504 126 S N 0.173 115.835 115.700 -0.064 0.000 2.474 126 S HA -0.160 4.308 4.470 -0.003 0.000 0.235 126 S C 1.430 176.025 174.600 -0.009 0.000 0.997 126 S CA 1.238 59.413 58.200 -0.042 0.000 0.949 126 S CB -0.157 63.009 63.200 -0.056 0.000 0.766 126 S HN 0.519 nan 8.310 nan 0.000 0.517 127 D N 1.727 122.120 120.400 -0.012 0.000 2.350 127 D HA -0.091 4.548 4.640 -0.003 0.000 0.216 127 D C 1.287 177.654 176.300 0.112 0.000 0.968 127 D CA 0.539 54.552 54.000 0.021 0.000 0.894 127 D CB -0.282 40.506 40.800 -0.020 0.000 0.909 127 D HN 0.479 nan 8.370 nan 0.000 0.520 128 L N 1.179 122.444 121.223 0.071 0.000 2.783 128 L HA 0.254 4.592 4.340 -0.003 0.000 0.236 128 L C 2.217 179.038 176.870 -0.081 0.000 1.225 128 L CA -0.393 54.453 54.840 0.010 0.000 1.026 128 L CB -0.090 41.920 42.059 -0.080 0.000 1.314 128 L HN -0.058 nan 8.230 nan 0.000 0.489 129 R N -0.072 120.475 120.500 0.078 0.000 2.170 129 R HA -0.223 4.116 4.340 -0.003 0.000 0.242 129 R C 1.886 178.219 176.300 0.055 0.000 1.145 129 R CA 1.810 57.943 56.100 0.056 0.000 0.984 129 R CB -0.886 29.459 30.300 0.075 0.000 0.869 129 R HN 0.550 nan 8.270 nan 0.000 0.455 130 H N 0.690 119.766 119.070 0.011 0.000 2.561 130 H HA 0.051 4.606 4.556 -0.002 0.000 0.278 130 H C 1.104 176.443 175.328 0.018 0.000 1.014 130 H CA 0.635 56.691 56.048 0.012 0.000 1.211 130 H CB -0.043 29.725 29.762 0.010 0.000 1.365 130 H HN 0.324 nan 8.280 nan 0.000 0.594 131 L N 0.806 121.793 121.223 -0.393 0.000 3.168 131 L HA 0.240 4.579 4.340 -0.003 0.000 0.277 131 L C 0.798 177.598 176.870 -0.117 0.000 1.245 131 L CA -0.441 54.241 54.840 -0.264 0.000 1.035 131 L CB 0.529 42.365 42.059 -0.372 0.000 1.399 131 L HN -0.026 nan 8.230 nan 0.000 0.580 132 R N 1.323 121.783 120.500 -0.067 0.000 2.537 132 R HA 0.112 4.451 4.340 -0.003 0.000 0.281 132 R C 0.716 177.025 176.300 0.016 0.000 0.988 132 R CA 0.912 57.007 56.100 -0.010 0.000 1.077 132 R CB 0.840 31.147 30.300 0.011 0.000 0.932 132 R HN 0.266 nan 8.270 nan 0.000 0.409 133 A N 4.389 127.238 122.820 0.049 0.000 2.498 133 A HA 0.223 4.542 4.320 -0.003 0.000 0.238 133 A C -0.592 177.078 177.584 0.143 0.000 1.225 133 A CA -0.207 51.885 52.037 0.092 0.000 0.978 133 A CB 0.859 19.931 19.000 0.121 0.000 1.142 133 A HN 0.390 nan 8.150 nan 0.000 0.552 134 V N 2.150 122.104 119.914 0.067 0.000 2.380 134 V HA 0.318 4.437 4.120 -0.003 0.000 0.286 134 V C -2.858 173.198 176.094 -0.063 0.000 1.015 134 V CA -1.843 60.421 62.300 -0.061 0.000 0.834 134 V CB 1.262 32.976 31.823 -0.181 0.000 1.009 134 V HN 0.146 nan 8.190 nan 0.000 0.428 135 P HA 0.116 nan 4.420 nan 0.000 0.264 135 P C 1.169 178.434 177.300 -0.058 0.000 1.193 135 P CA 0.350 63.426 63.100 -0.041 0.000 0.763 135 P CB 0.697 32.376 31.700 -0.035 0.000 0.810 136 T N 1.655 116.220 114.554 0.020 0.000 2.720 136 T HA -0.196 4.153 4.350 -0.003 0.000 0.268 136 T C 1.176 175.846 174.700 -0.049 0.000 1.037 136 T CA 2.159 64.306 62.100 0.079 0.000 1.144 136 T CB -0.819 68.141 68.868 0.153 0.000 0.864 136 T HN 0.619 nan 8.240 nan 0.000 0.444 137 D N 1.342 121.719 120.400 -0.039 0.000 2.149 137 D HA -0.155 4.484 4.640 -0.003 0.000 0.198 137 D C 1.914 178.152 176.300 -0.103 0.000 0.990 137 D CA 1.229 55.193 54.000 -0.061 0.000 0.839 137 D CB -0.512 40.274 40.800 -0.023 0.000 0.948 137 D HN 0.525 nan 8.370 nan 0.000 0.460 138 E N 0.425 120.561 120.200 -0.106 0.000 2.072 138 E HA -0.142 4.206 4.350 -0.003 0.000 0.191 138 E C 2.089 178.621 176.600 -0.114 0.000 0.985 138 E CA 0.978 57.327 56.400 -0.086 0.000 0.801 138 E CB -0.181 29.466 29.700 -0.088 0.000 0.750 138 E HN 0.322 nan 8.360 nan 0.000 0.452 139 A N 1.485 124.129 122.820 -0.293 0.000 1.898 139 A HA -0.174 4.144 4.320 -0.003 0.000 0.216 139 A C 2.217 179.490 177.584 -0.518 0.000 1.181 139 A CA 1.470 53.313 52.037 -0.322 0.000 0.620 139 A CB -0.549 18.249 19.000 -0.337 0.000 0.819 139 A HN 0.209 nan 8.150 nan 0.000 0.442 140 R N -0.395 119.610 120.500 -0.824 0.000 2.096 140 R HA -0.119 4.219 4.340 -0.003 0.000 0.235 140 R C 2.264 178.420 176.300 -0.240 0.000 1.127 140 R CA 1.389 57.068 56.100 -0.700 0.000 0.968 140 R CB -0.362 29.693 30.300 -0.408 0.000 0.861 140 R HN 0.459 nan 8.270 nan 0.000 0.440 141 A N 0.272 123.014 122.820 -0.131 0.000 1.898 141 A HA -0.183 4.135 4.320 -0.003 0.000 0.216 141 A C 1.934 179.526 177.584 0.013 0.000 1.181 141 A CA 1.162 53.178 52.037 -0.035 0.000 0.620 141 A CB -0.709 18.291 19.000 -0.001 0.000 0.819 141 A HN 0.515 nan 8.150 nan 0.000 0.442 142 F N 0.986 120.893 119.950 -0.071 0.000 2.146 142 F HA -0.017 4.509 4.527 -0.003 0.000 0.298 142 F C 2.469 178.251 175.800 -0.030 0.000 1.096 142 F CA 1.031 59.012 58.000 -0.031 0.000 1.275 142 F CB -0.429 38.580 39.000 0.014 0.000 1.008 142 F HN 0.250 nan 8.300 nan 0.000 0.480 143 A N 0.438 123.248 122.820 -0.016 0.000 1.858 143 A HA -0.207 4.112 4.320 -0.003 0.000 0.216 143 A C 2.134 179.651 177.584 -0.112 0.000 1.190 143 A CA 1.897 53.905 52.037 -0.048 0.000 0.617 143 A CB -0.983 18.076 19.000 0.097 0.000 0.827 143 A HN 0.548 nan 8.150 nan 0.000 0.443 144 E N -0.461 119.691 120.200 -0.079 0.000 2.153 144 E HA -0.219 4.129 4.350 -0.003 0.000 0.194 144 E C 2.042 178.578 176.600 -0.106 0.000 0.988 144 E CA 1.312 57.672 56.400 -0.067 0.000 0.811 144 E CB -0.177 29.498 29.700 -0.041 0.000 0.746 144 E HN 0.679 nan 8.360 nan 0.000 0.466 145 K N 1.083 121.392 120.400 -0.152 0.000 2.148 145 K HA -0.117 4.201 4.320 -0.003 0.000 0.204 145 K C 0.861 177.329 176.600 -0.221 0.000 1.050 145 K CA 1.289 57.474 56.287 -0.169 0.000 0.942 145 K CB 0.088 32.483 32.500 -0.174 0.000 0.724 145 K HN -0.017 nan 8.250 nan 0.000 0.446 146 N N -0.604 117.899 118.700 -0.328 0.000 2.251 146 N HA 0.142 4.881 4.740 -0.003 0.000 0.217 146 N C -0.399 175.006 175.510 -0.174 0.000 1.124 146 N CA 0.505 53.374 53.050 -0.301 0.000 0.843 146 N CB 1.465 39.648 38.487 -0.506 0.000 1.024 146 N HN 0.317 nan 8.380 nan 0.000 0.501 147 G N 0.949 109.673 108.800 -0.127 0.000 2.295 147 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.287 147 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.287 147 G C -0.422 174.448 174.900 -0.049 0.000 1.055 147 G CA 0.190 45.246 45.100 -0.073 0.000 0.922 147 G HN 0.255 nan 8.290 nan 0.000 0.503 148 L N -0.284 120.916 121.223 -0.037 0.000 2.342 148 L HA 0.656 4.994 4.340 -0.003 0.000 0.271 148 L C 0.778 177.685 176.870 0.062 0.000 1.008 148 L CA -1.075 53.775 54.840 0.017 0.000 0.818 148 L CB 1.969 44.057 42.059 0.049 0.000 1.296 148 L HN 0.126 nan 8.230 nan 0.000 0.427 149 S N 0.888 116.629 115.700 0.069 0.000 2.624 149 S HA 0.566 5.035 4.470 -0.003 0.000 0.263 149 S C -0.818 173.903 174.600 0.202 0.000 1.287 149 S CA -0.174 58.080 58.200 0.090 0.000 0.990 149 S CB 0.931 64.146 63.200 0.026 0.000 0.950 149 S HN 0.395 nan 8.310 nan 0.000 0.561 150 F N 0.913 120.875 119.950 0.020 0.000 2.608 150 F HA 0.786 5.311 4.527 -0.002 0.000 0.309 150 F C -1.102 174.711 175.800 0.022 0.000 1.103 150 F CA -0.841 57.188 58.000 0.047 0.000 0.954 150 F CB 0.950 39.998 39.000 0.079 0.000 1.267 150 F HN 0.530 nan 8.300 nan 0.000 0.444 151 I N 3.321 123.217 120.570 -1.124 0.000 2.842 151 I HA 0.302 4.471 4.170 -0.003 0.000 0.296 151 I C -1.843 173.731 176.117 -0.905 0.000 1.538 151 I CA -0.372 60.408 61.300 -0.868 0.000 0.994 151 I CB 2.307 40.078 38.000 -0.381 0.000 1.372 151 I HN 0.670 nan 8.210 nan 0.000 0.478 152 E N 3.554 123.413 120.200 -0.568 0.000 2.183 152 E HA 0.543 4.892 4.350 -0.003 0.000 0.271 152 E C -1.127 175.334 176.600 -0.231 0.000 0.919 152 E CA -0.567 55.618 56.400 -0.359 0.000 0.781 152 E CB 2.230 31.810 29.700 -0.200 0.000 1.140 152 E HN 0.633 nan 8.360 nan 0.000 0.402 153 T N -1.171 113.262 114.554 -0.200 0.000 2.864 153 T HA 0.573 4.922 4.350 -0.003 0.000 0.289 153 T C -0.477 174.158 174.700 -0.108 0.000 1.082 153 T CA -0.917 61.103 62.100 -0.133 0.000 1.009 153 T CB 1.804 70.604 68.868 -0.114 0.000 1.234 153 T HN 0.211 nan 8.240 nan 0.000 0.526 154 S N -0.567 115.082 115.700 -0.085 0.000 2.721 154 S HA 0.575 5.043 4.470 -0.003 0.000 0.264 154 S C 0.983 175.513 174.600 -0.117 0.000 1.161 154 S CA -0.141 58.000 58.200 -0.099 0.000 1.113 154 S CB 0.367 63.504 63.200 -0.106 0.000 1.079 154 S HN 1.125 nan 8.310 nan 0.000 0.479 155 A N 4.570 127.340 122.820 -0.083 0.000 2.015 155 A HA 0.057 4.376 4.320 -0.003 0.000 0.219 155 A C 1.837 179.149 177.584 -0.454 0.000 1.163 155 A CA 1.184 53.191 52.037 -0.050 0.000 0.646 155 A CB -0.481 18.628 19.000 0.182 0.000 0.806 155 A HN 0.849 nan 8.150 nan 0.000 0.448 156 L N 0.128 120.905 121.223 -0.744 0.000 2.005 156 L HA -0.163 4.176 4.340 -0.003 0.000 0.207 156 L C 1.782 178.238 176.870 -0.691 0.000 1.072 156 L CA 2.381 56.407 54.840 -1.356 0.000 0.744 156 L CB -0.237 41.376 42.059 -0.743 0.000 0.895 156 L HN 0.588 nan 8.230 nan 0.000 0.433 157 D N -2.093 118.096 120.400 -0.352 0.000 2.369 157 D HA -0.005 4.634 4.640 -0.003 0.000 0.211 157 D C 1.151 177.369 176.300 -0.136 0.000 1.077 157 D CA 0.752 54.632 54.000 -0.201 0.000 0.842 157 D CB 0.319 41.042 40.800 -0.128 0.000 0.947 157 D HN 0.434 nan 8.370 nan 0.000 0.509 158 S N -2.461 113.154 115.700 -0.141 0.000 2.857 158 S HA -0.248 4.220 4.470 -0.003 0.000 0.268 158 S C 0.401 174.981 174.600 -0.033 0.000 1.297 158 S CA 0.883 59.046 58.200 -0.062 0.000 1.280 158 S CB -3.012 60.168 63.200 -0.034 0.000 1.562 158 S HN 0.318 nan 8.310 nan 0.000 0.661 159 T N 3.927 118.450 114.554 -0.052 0.000 2.822 159 T HA 0.329 4.677 4.350 -0.003 0.000 0.288 159 T C 0.970 175.650 174.700 -0.035 0.000 0.991 159 T CA 0.814 62.890 62.100 -0.039 0.000 1.176 159 T CB -0.018 68.822 68.868 -0.048 0.000 0.951 159 T HN 0.627 nan 8.240 nan 0.000 0.526 160 N N 1.073 119.761 118.700 -0.020 0.000 2.815 160 N HA -0.187 4.552 4.740 -0.003 0.000 0.247 160 N C 1.163 176.675 175.510 0.003 0.000 1.030 160 N CA 0.903 53.939 53.050 -0.023 0.000 0.881 160 N CB -1.568 36.877 38.487 -0.070 0.000 1.134 160 N HN 0.457 nan 8.380 nan 0.000 0.582 161 V N 0.589 120.531 119.914 0.047 0.000 2.270 161 V HA -0.216 3.903 4.120 -0.003 0.000 0.245 161 V C 2.378 178.617 176.094 0.243 0.000 1.043 161 V CA 2.440 64.822 62.300 0.137 0.000 1.014 161 V CB -0.342 31.575 31.823 0.156 0.000 0.645 161 V HN 0.351 nan 8.190 nan 0.000 0.447 162 E N 0.809 121.134 120.200 0.209 0.000 2.077 162 E HA -0.184 4.165 4.350 -0.003 0.000 0.193 162 E C 2.094 178.809 176.600 0.192 0.000 0.989 162 E CA 1.682 58.240 56.400 0.264 0.000 0.800 162 E CB -0.504 29.308 29.700 0.186 0.000 0.746 162 E HN 0.504 nan 8.360 nan 0.000 0.452 163 A N 0.756 123.637 122.820 0.102 0.000 1.933 163 A HA -0.069 4.249 4.320 -0.003 0.000 0.218 163 A C 2.442 180.028 177.584 0.004 0.000 1.175 163 A CA 2.091 54.157 52.037 0.047 0.000 0.628 163 A CB -1.039 17.968 19.000 0.011 0.000 0.814 163 A HN 0.402 nan 8.150 nan 0.000 0.444 164 A N -1.024 121.776 122.820 -0.035 0.000 1.877 164 A HA -0.012 4.306 4.320 -0.003 0.000 0.216 164 A C 1.972 179.405 177.584 -0.250 0.000 1.186 164 A CA 1.585 53.519 52.037 -0.172 0.000 0.620 164 A CB -0.767 18.076 19.000 -0.262 0.000 0.822 164 A HN 0.471 nan 8.150 nan 0.000 0.443 165 F N -0.077 119.714 119.950 -0.263 0.000 2.186 165 F HA -0.145 4.381 4.527 -0.002 0.000 0.299 165 F C 2.815 178.499 175.800 -0.194 0.000 1.090 165 F CA 1.491 59.236 58.000 -0.425 0.000 1.307 165 F CB -0.219 38.048 39.000 -1.221 0.000 1.019 165 F HN 0.179 nan 8.300 nan 0.000 0.489 166 Q N -0.100 119.768 119.800 0.114 0.000 2.084 166 Q HA -0.143 4.195 4.340 -0.003 0.000 0.202 166 Q C 2.264 178.304 176.000 0.065 0.000 0.978 166 Q CA 2.071 57.952 55.803 0.130 0.000 0.844 166 Q CB -1.043 27.774 28.738 0.133 0.000 0.898 166 Q HN 0.352 nan 8.270 nan 0.000 0.426 167 T N 1.801 116.363 114.554 0.013 0.000 2.708 167 T HA -0.091 4.257 4.350 -0.003 0.000 0.266 167 T C 1.907 176.589 174.700 -0.029 0.000 1.037 167 T CA 0.933 63.025 62.100 -0.013 0.000 1.146 167 T CB -0.244 68.600 68.868 -0.039 0.000 0.865 167 T HN 0.251 nan 8.240 nan 0.000 0.435 168 I N 0.537 121.066 120.570 -0.069 0.000 2.315 168 I HA -0.085 4.083 4.170 -0.003 0.000 0.248 168 I C 1.925 178.020 176.117 -0.037 0.000 1.117 168 I CA 1.161 62.413 61.300 -0.079 0.000 1.404 168 I CB -0.030 37.883 38.000 -0.145 0.000 1.071 168 I HN 0.220 nan 8.210 nan 0.000 0.419 169 L N -0.121 121.118 121.223 0.026 0.000 2.141 169 L HA -0.177 4.162 4.340 -0.003 0.000 0.209 169 L C 2.400 179.339 176.870 0.115 0.000 1.094 169 L CA 1.360 56.266 54.840 0.110 0.000 0.763 169 L CB -0.773 41.422 42.059 0.226 0.000 0.908 169 L HN 0.203 nan 8.230 nan 0.000 0.437 170 T N -1.112 113.489 114.554 0.079 0.000 2.857 170 T HA -0.203 4.146 4.350 -0.003 0.000 0.266 170 T C 1.777 176.474 174.700 -0.005 0.000 1.048 170 T CA 1.237 63.372 62.100 0.058 0.000 1.139 170 T CB -0.000 68.888 68.868 0.034 0.000 0.874 170 T HN 0.362 nan 8.240 nan 0.000 0.455 171 E N 0.547 120.731 120.200 -0.027 0.000 2.107 171 E HA -0.047 4.302 4.350 -0.003 0.000 0.191 171 E C 2.048 178.598 176.600 -0.082 0.000 0.982 171 E CA 0.709 57.076 56.400 -0.055 0.000 0.809 171 E CB -0.149 29.519 29.700 -0.053 0.000 0.756 171 E HN 0.477 nan 8.360 nan 0.000 0.459 172 I N -0.181 120.320 120.570 -0.116 0.000 2.315 172 I HA -0.163 4.005 4.170 -0.003 0.000 0.248 172 I C 1.164 177.189 176.117 -0.152 0.000 1.117 172 I CA 0.811 61.966 61.300 -0.241 0.000 1.404 172 I CB -0.029 37.666 38.000 -0.509 0.000 1.071 172 I HN 0.172 nan 8.210 nan 0.000 0.419 173 Y N 0.000 120.206 120.300 -0.157 0.000 2.660 173 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 173 Y CA 0.000 58.066 58.100 -0.056 0.000 1.940 173 Y CB 0.000 38.504 38.460 0.074 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758