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 2iez_1_I DATA FIRST_RESID 3 DATA SEQUENCE DGDYDYLIKL LALGDSGVGK TTFLYRYTDN KFNPKFITTV GIDFXXXXXX DATA SEQUENCE XXXXXXXXAS GKAFKXHLQL WDTAGLERFR SLTTAFFRDA MGFLLMFDLT DATA SEQUENCE SQQSFLNVRN WMSQLQANAY cENPDIVLIG NKADLPDQRE VNERQARELA DATA SEQUENCE EKYGIPYFET SAATGQNVEK SVETLLDLIM KRMEKcVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.261 176.300 -0.065 0.000 2.045 3 D CA 0.000 53.971 54.000 -0.048 0.000 0.868 3 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 4 G N 1.391 110.134 108.800 -0.094 0.000 2.192 4 G HA2 0.162 4.123 3.960 0.002 0.000 0.258 4 G HA3 0.162 4.123 3.960 0.002 0.000 0.258 4 G C 0.995 175.825 174.900 -0.117 0.000 1.185 4 G CA 0.349 45.362 45.100 -0.145 0.000 0.976 4 G HN 0.246 nan 8.290 nan 0.000 0.446 5 D N 1.035 121.376 120.400 -0.099 0.000 2.203 5 D HA -0.117 4.524 4.640 0.002 0.000 0.199 5 D C 0.685 177.047 176.300 0.103 0.000 0.997 5 D CA 1.848 55.851 54.000 0.005 0.000 0.863 5 D CB -0.370 40.465 40.800 0.058 0.000 0.928 5 D HN 0.701 nan 8.370 nan 0.000 0.458 6 Y N -3.313 116.963 120.300 -0.039 0.000 2.581 6 Y HA 0.506 5.057 4.550 0.002 0.000 0.337 6 Y C -0.247 175.594 175.900 -0.098 0.000 1.108 6 Y CA -1.353 56.722 58.100 -0.042 0.000 1.033 6 Y CB 0.950 39.405 38.460 -0.009 0.000 1.318 6 Y HN -0.375 nan 8.280 nan 0.000 0.459 7 D N 0.612 120.992 120.400 -0.034 0.000 2.137 7 D HA 0.055 4.696 4.640 0.002 0.000 0.202 7 D C -0.953 175.069 176.300 -0.463 0.000 0.970 7 D CA 1.788 55.570 54.000 -0.364 0.000 0.837 7 D CB 0.125 40.673 40.800 -0.419 0.000 0.981 7 D HN 0.541 nan 8.370 nan 0.000 0.475 8 Y N -0.247 120.249 120.300 0.326 0.000 2.421 8 Y HA 0.322 4.873 4.550 0.002 0.000 0.339 8 Y C -0.571 175.531 175.900 0.336 0.000 0.996 8 Y CA -1.447 56.826 58.100 0.288 0.000 1.046 8 Y CB 1.530 40.072 38.460 0.136 0.000 1.226 8 Y HN -0.216 nan 8.280 nan 0.000 0.445 9 L N 2.924 124.437 121.223 0.483 0.000 2.290 9 L HA 0.769 5.110 4.340 0.002 0.000 0.284 9 L C -1.156 175.794 176.870 0.133 0.000 1.078 9 L CA -0.253 54.688 54.840 0.168 0.000 0.815 9 L CB 0.713 42.886 42.059 0.192 0.000 1.162 9 L HN 0.575 nan 8.230 nan 0.000 0.435 10 I N 4.043 124.644 120.570 0.053 0.000 2.466 10 I HA 0.368 4.540 4.170 0.002 0.000 0.289 10 I C -0.440 175.681 176.117 0.007 0.000 1.026 10 I CA -0.457 60.862 61.300 0.032 0.000 1.078 10 I CB 2.084 40.099 38.000 0.026 0.000 1.249 10 I HN 0.675 nan 8.210 nan 0.000 0.429 11 K N 7.647 128.046 120.400 -0.002 0.000 2.263 11 K HA 0.627 4.948 4.320 0.002 0.000 0.272 11 K C -1.396 175.192 176.600 -0.020 0.000 1.033 11 K CA -0.445 55.832 56.287 -0.017 0.000 0.884 11 K CB 0.818 33.301 32.500 -0.028 0.000 1.107 11 K HN 0.561 nan 8.250 nan 0.000 0.460 12 L N 5.282 126.493 121.223 -0.020 0.000 2.334 12 L HA 0.560 4.902 4.340 0.002 0.000 0.272 12 L C -0.455 176.387 176.870 -0.046 0.000 1.020 12 L CA -1.243 53.594 54.840 -0.006 0.000 0.812 12 L CB 1.404 43.459 42.059 -0.007 0.000 1.264 12 L HN 0.498 nan 8.230 nan 0.000 0.439 13 L N 1.544 122.756 121.223 -0.018 0.000 2.362 13 L HA 0.682 5.023 4.340 0.002 0.000 0.271 13 L C -0.160 176.659 176.870 -0.085 0.000 1.002 13 L CA -0.714 54.027 54.840 -0.165 0.000 0.818 13 L CB 2.028 43.814 42.059 -0.455 0.000 1.298 13 L HN 0.667 nan 8.230 nan 0.000 0.420 14 A N 4.762 127.545 122.820 -0.063 0.000 2.253 14 A HA 0.789 5.111 4.320 0.002 0.000 0.316 14 A C -0.651 176.890 177.584 -0.072 0.000 1.327 14 A CA -0.298 51.704 52.037 -0.058 0.000 0.917 14 A CB 0.230 19.222 19.000 -0.014 0.000 1.162 14 A HN 0.630 nan 8.150 nan 0.000 0.535 15 L N 2.073 123.208 121.223 -0.146 0.000 2.354 15 L HA 0.949 5.290 4.340 0.002 0.000 0.264 15 L C 0.471 177.206 176.870 -0.226 0.000 1.008 15 L CA -0.526 54.184 54.840 -0.215 0.000 0.819 15 L CB 2.406 44.241 42.059 -0.374 0.000 1.339 15 L HN 1.067 nan 8.230 nan 0.000 0.420 16 G N 0.278 108.927 108.800 -0.251 0.000 2.334 16 G HA2 0.034 3.996 3.960 0.002 0.000 0.566 16 G HA3 0.034 3.996 3.960 0.002 0.000 0.566 16 G C -1.762 173.061 174.900 -0.128 0.000 1.413 16 G CA -1.074 43.911 45.100 -0.192 0.000 0.993 16 G HN 0.472 nan 8.290 nan 0.000 0.642 17 D N 0.296 120.646 120.400 -0.084 0.000 2.406 17 D HA 0.372 5.013 4.640 0.002 0.000 0.234 17 D C 1.217 177.495 176.300 -0.037 0.000 1.196 17 D CA 0.667 54.638 54.000 -0.049 0.000 0.881 17 D CB 0.549 41.341 40.800 -0.013 0.000 1.205 17 D HN 0.458 nan 8.370 nan 0.000 0.453 18 S N -0.056 115.626 115.700 -0.031 0.000 2.560 18 S HA 0.383 4.855 4.470 0.002 0.000 0.284 18 S C 1.468 176.062 174.600 -0.011 0.000 1.327 18 S CA 0.383 58.569 58.200 -0.024 0.000 1.055 18 S CB 0.883 64.069 63.200 -0.023 0.000 0.868 18 S HN 0.707 nan 8.310 nan 0.000 0.506 19 G N 1.165 109.959 108.800 -0.010 0.000 2.176 19 G HA2 -0.251 3.710 3.960 0.002 0.000 0.253 19 G HA3 -0.251 3.710 3.960 0.002 0.000 0.253 19 G C 0.688 175.591 174.900 0.005 0.000 0.979 19 G CA 0.198 45.298 45.100 -0.001 0.000 0.641 19 G HN 0.591 nan 8.290 nan 0.000 0.530 20 V N -0.080 119.834 119.914 0.000 0.000 2.591 20 V HA 0.434 4.555 4.120 0.002 0.000 0.249 20 V C 2.235 178.322 176.094 -0.012 0.000 1.053 20 V CA 2.813 65.114 62.300 0.002 0.000 1.068 20 V CB 0.154 31.978 31.823 0.001 0.000 0.689 20 V HN 1.962 nan 8.190 nan 0.000 0.462 21 G N -0.734 108.062 108.800 -0.006 0.000 2.234 21 G HA2 -0.155 3.806 3.960 0.002 0.000 0.153 21 G HA3 -0.155 3.806 3.960 0.002 0.000 0.153 21 G C 0.708 175.636 174.900 0.046 0.000 1.013 21 G CA 0.257 45.369 45.100 0.020 0.000 0.712 21 G HN 0.381 nan 8.290 nan 0.000 0.491 22 K N 0.125 120.529 120.400 0.006 0.000 2.074 22 K HA -0.098 4.223 4.320 0.002 0.000 0.209 22 K C 2.395 179.057 176.600 0.105 0.000 1.048 22 K CA 2.006 58.302 56.287 0.014 0.000 0.926 22 K CB -0.276 32.212 32.500 -0.019 0.000 0.713 22 K HN 0.336 nan 8.250 nan 0.000 0.444 23 T N 0.505 115.107 114.554 0.080 0.000 2.894 23 T HA -0.057 4.295 4.350 0.002 0.000 0.258 23 T C 2.001 176.779 174.700 0.130 0.000 1.043 23 T CA 1.532 63.687 62.100 0.091 0.000 1.141 23 T CB -0.265 68.624 68.868 0.036 0.000 0.873 23 T HN 0.305 nan 8.240 nan 0.000 0.449 24 T N 2.045 116.664 114.554 0.107 0.000 2.777 24 T HA -0.041 4.310 4.350 0.002 0.000 0.266 24 T C 1.614 176.430 174.700 0.193 0.000 1.040 24 T CA 0.803 62.975 62.100 0.120 0.000 1.141 24 T CB -0.695 68.214 68.868 0.068 0.000 0.868 24 T HN 0.335 nan 8.240 nan 0.000 0.444 25 F N 1.880 121.863 119.950 0.055 0.000 2.091 25 F HA -0.096 4.432 4.527 0.002 0.000 0.299 25 F C 1.927 177.783 175.800 0.094 0.000 1.103 25 F CA 1.273 59.301 58.000 0.048 0.000 1.228 25 F CB -0.388 38.610 39.000 -0.004 0.000 0.984 25 F HN 0.033 nan 8.300 nan 0.000 0.477 26 L N -1.371 120.039 121.223 0.312 0.000 2.156 26 L HA -0.202 4.139 4.340 0.002 0.000 0.208 26 L C 2.227 179.202 176.870 0.176 0.000 1.095 26 L CA 1.164 56.152 54.840 0.246 0.000 0.770 26 L CB -0.789 41.411 42.059 0.236 0.000 0.914 26 L HN 0.255 nan 8.230 nan 0.000 0.439 27 Y N 0.734 121.059 120.300 0.043 0.000 2.220 27 Y HA -0.257 4.295 4.550 0.002 0.000 0.291 27 Y C 2.817 178.698 175.900 -0.032 0.000 1.129 27 Y CA 1.396 59.500 58.100 0.007 0.000 1.161 27 Y CB -0.010 38.453 38.460 0.006 0.000 0.997 27 Y HN -0.021 nan 8.280 nan 0.000 0.522 28 R N -0.152 120.404 120.500 0.092 0.000 2.083 28 R HA -0.266 4.075 4.340 0.002 0.000 0.237 28 R C 2.087 178.300 176.300 -0.144 0.000 1.137 28 R CA 2.314 58.383 56.100 -0.051 0.000 0.951 28 R CB -1.665 28.592 30.300 -0.071 0.000 0.851 28 R HN 0.551 nan 8.270 nan 0.000 0.434 29 Y N 0.138 120.268 120.300 -0.284 0.000 2.314 29 Y HA 0.110 4.661 4.550 0.002 0.000 0.293 29 Y C 0.158 175.950 175.900 -0.180 0.000 1.129 29 Y CA 1.267 59.206 58.100 -0.268 0.000 1.201 29 Y CB 0.026 38.295 38.460 -0.318 0.000 0.999 29 Y HN -0.044 nan 8.280 nan 0.000 0.541 30 T N 1.884 116.331 114.554 -0.178 0.000 2.729 30 T HA 0.066 4.417 4.350 0.002 0.000 0.296 30 T C 0.449 174.974 174.700 -0.292 0.000 0.928 30 T CA 0.006 61.981 62.100 -0.207 0.000 1.045 30 T CB 0.729 69.563 68.868 -0.057 0.000 0.902 30 T HN 0.443 nan 8.240 nan 0.000 0.500 31 D N 2.790 123.029 120.400 -0.269 0.000 2.289 31 D HA -0.041 4.600 4.640 0.002 0.000 0.207 31 D C 0.447 176.646 176.300 -0.168 0.000 0.966 31 D CA 0.395 54.258 54.000 -0.228 0.000 0.868 31 D CB -0.115 40.565 40.800 -0.201 0.000 0.943 31 D HN 0.369 nan 8.370 nan 0.000 0.514 32 N N -0.056 118.576 118.700 -0.113 0.000 2.379 32 N HA 0.233 4.974 4.740 0.002 0.000 0.260 32 N C 0.780 176.264 175.510 -0.044 0.000 1.254 32 N CA -0.394 52.633 53.050 -0.039 0.000 0.958 32 N CB 0.681 39.201 38.487 0.056 0.000 1.208 32 N HN 0.202 nan 8.380 nan 0.000 0.532 33 K N -0.782 119.638 120.400 0.033 0.000 2.367 33 K HA 0.173 4.494 4.320 0.002 0.000 0.195 33 K C -0.179 176.487 176.600 0.109 0.000 1.060 33 K CA -0.212 56.110 56.287 0.058 0.000 1.022 33 K CB 0.052 32.591 32.500 0.065 0.000 0.894 33 K HN 0.396 nan 8.250 nan 0.000 0.540 34 F N 4.057 124.002 119.950 -0.009 0.000 2.519 34 F HA 0.032 4.561 4.527 0.002 0.000 0.381 34 F C -0.451 175.358 175.800 0.015 0.000 1.076 34 F CA -0.084 57.916 58.000 -0.000 0.000 1.095 34 F CB -0.039 38.957 39.000 -0.007 0.000 1.046 34 F HN 0.204 nan 8.300 nan 0.000 0.559 35 N N 8.126 126.544 118.700 -0.469 0.000 2.690 35 N HA 0.290 5.032 4.740 0.002 0.000 0.255 35 N C -2.859 172.372 175.510 -0.466 0.000 1.195 35 N CA -1.542 51.249 53.050 -0.431 0.000 0.790 35 N CB 0.991 39.392 38.487 -0.144 0.000 1.216 35 N HN 0.267 nan 8.380 nan 0.000 0.528 36 P HA 0.236 nan 4.420 nan 0.000 0.275 36 P C -1.002 176.110 177.300 -0.313 0.000 1.227 36 P CA 0.023 62.851 63.100 -0.454 0.000 0.781 36 P CB 1.139 32.586 31.700 -0.421 0.000 0.906 37 K N 1.832 122.013 120.400 -0.365 0.000 2.259 37 K HA 0.505 4.826 4.320 0.002 0.000 0.252 37 K C -0.988 175.367 176.600 -0.408 0.000 0.936 37 K CA -0.471 55.676 56.287 -0.232 0.000 0.810 37 K CB 1.465 33.888 32.500 -0.128 0.000 1.143 37 K HN 0.301 nan 8.250 nan 0.000 0.427 38 F N 3.624 123.565 119.950 -0.015 0.000 2.443 38 F HA 0.335 4.864 4.527 0.004 0.000 0.369 38 F C 0.350 176.152 175.800 0.002 0.000 1.090 38 F CA -0.985 57.016 58.000 0.001 0.000 1.129 38 F CB 0.397 39.404 39.000 0.011 0.000 1.367 38 F HN 0.385 nan 8.300 nan 0.000 0.465 39 I N -1.128 119.511 120.570 0.116 0.000 3.062 39 I HA 0.911 5.083 4.170 0.002 0.000 0.318 39 I C 0.068 176.241 176.117 0.094 0.000 1.026 39 I CA -0.312 61.038 61.300 0.084 0.000 1.096 39 I CB 2.117 40.139 38.000 0.036 0.000 1.348 39 I HN 0.394 nan 8.210 nan 0.000 0.543 40 T N -0.082 114.524 114.554 0.085 0.000 2.661 40 T HA 0.426 4.777 4.350 0.002 0.000 0.305 40 T C -1.362 173.378 174.700 0.067 0.000 1.441 40 T CA -0.352 61.800 62.100 0.087 0.000 0.999 40 T CB 1.684 70.624 68.868 0.120 0.000 1.650 40 T HN 1.016 nan 8.240 nan 0.000 0.489 41 T N 1.229 115.818 114.554 0.057 0.000 2.921 41 T HA 0.696 5.048 4.350 0.002 0.000 0.297 41 T C -1.137 173.571 174.700 0.013 0.000 1.013 41 T CA -0.313 61.802 62.100 0.026 0.000 0.990 41 T CB 0.578 69.456 68.868 0.017 0.000 1.023 41 T HN 0.828 nan 8.240 nan 0.000 0.447 42 V N 1.799 121.696 119.914 -0.029 0.000 2.864 42 V HA 1.093 5.215 4.120 0.002 0.000 0.314 42 V C 0.315 176.383 176.094 -0.044 0.000 1.073 42 V CA -0.620 61.644 62.300 -0.060 0.000 0.956 42 V CB 1.497 33.206 31.823 -0.191 0.000 1.023 42 V HN 1.233 nan 8.190 nan 0.000 0.435 43 G N 1.865 110.651 108.800 -0.022 0.000 2.698 43 G HA2 0.758 4.720 3.960 0.002 0.000 0.293 43 G HA3 0.758 4.720 3.960 0.002 0.000 0.293 43 G C -1.418 173.507 174.900 0.042 0.000 1.437 43 G CA -0.464 44.641 45.100 0.009 0.000 0.852 43 G HN 1.510 nan 8.290 nan 0.000 0.499 44 I N -1.284 119.338 120.570 0.086 0.000 2.828 44 I HA 0.883 5.054 4.170 0.002 0.000 0.302 44 I C -1.463 174.754 176.117 0.166 0.000 1.101 44 I CA -1.080 60.321 61.300 0.167 0.000 1.031 44 I CB 2.899 41.056 38.000 0.261 0.000 1.231 44 I HN 0.541 nan 8.210 nan 0.000 0.427 45 D N 3.767 124.252 120.400 0.141 0.000 2.602 45 D HA 0.525 5.167 4.640 0.002 0.000 0.236 45 D C -1.156 174.984 176.300 -0.266 0.000 1.209 45 D CA -0.356 53.614 54.000 -0.050 0.000 0.831 45 D CB 2.283 43.020 40.800 -0.105 0.000 1.478 45 D HN 0.639 nan 8.370 nan 0.000 0.438 62 S N -2.943 112.753 115.700 -0.007 0.000 2.688 62 S HA 0.585 5.056 4.470 0.002 0.000 0.275 62 S C 0.864 175.481 174.600 0.027 0.000 1.175 62 S CA 0.920 59.126 58.200 0.010 0.000 0.818 62 S CB 0.930 64.135 63.200 0.009 0.000 1.157 62 S HN 2.332 nan 8.310 nan 0.000 0.482 63 G N 2.319 111.136 108.800 0.028 0.000 2.846 63 G HA2 -0.294 3.667 3.960 0.002 0.000 0.317 63 G HA3 -0.294 3.667 3.960 0.002 0.000 0.317 63 G C 0.320 175.251 174.900 0.052 0.000 1.210 63 G CA 1.050 46.169 45.100 0.032 0.000 0.972 63 G HN 0.811 nan 8.290 nan 0.000 0.567 64 K N 1.037 121.466 120.400 0.048 0.000 2.676 64 K HA 0.616 4.938 4.320 0.002 0.000 0.205 64 K C 1.958 178.601 176.600 0.072 0.000 1.084 64 K CA 1.135 57.470 56.287 0.081 0.000 1.057 64 K CB 0.022 32.534 32.500 0.020 0.000 0.791 64 K HN 1.099 nan 8.250 nan 0.000 0.484 65 A N 1.852 124.724 122.820 0.086 0.000 1.616 65 A HA -0.311 4.010 4.320 0.002 0.000 0.338 65 A C 0.750 178.387 177.584 0.089 0.000 4.110 65 A CA 2.255 54.352 52.037 0.100 0.000 0.983 65 A CB -1.991 17.087 19.000 0.129 0.000 0.701 65 A HN 0.676 nan 8.150 nan 0.000 0.513 66 F N 0.855 120.827 119.950 0.038 0.000 2.440 66 F HA 0.382 4.910 4.527 0.002 0.000 0.379 66 F C 0.143 175.963 175.800 0.032 0.000 1.061 66 F CA 0.586 58.608 58.000 0.037 0.000 1.026 66 F CB -0.520 38.496 39.000 0.027 0.000 0.967 66 F HN 0.746 nan 8.300 nan 0.000 0.547 70 L N -1.106 120.190 121.223 0.122 0.000 2.379 70 L HA 0.625 4.967 4.340 0.002 0.000 0.269 70 L C -0.367 176.582 176.870 0.132 0.000 1.084 70 L CA -0.480 54.431 54.840 0.118 0.000 0.802 70 L CB 1.226 43.336 42.059 0.085 0.000 1.175 70 L HN 0.299 nan 8.230 nan 0.000 0.448 71 Q N 2.273 122.174 119.800 0.169 0.000 2.316 71 Q HA 0.701 5.043 4.340 0.002 0.000 0.264 71 Q C -1.277 174.853 176.000 0.216 0.000 0.987 71 Q CA -0.552 55.369 55.803 0.195 0.000 0.852 71 Q CB 2.717 31.612 28.738 0.262 0.000 1.287 71 Q HN 0.635 nan 8.270 nan 0.000 0.448 72 L N 1.836 123.119 121.223 0.100 0.000 2.346 72 L HA 0.571 4.912 4.340 0.002 0.000 0.276 72 L C -1.175 175.717 176.870 0.037 0.000 1.006 72 L CA -0.614 54.310 54.840 0.139 0.000 0.817 72 L CB 1.203 43.304 42.059 0.070 0.000 1.272 72 L HN 0.529 nan 8.230 nan 0.000 0.421 73 W N 1.173 122.524 121.300 0.086 0.000 2.689 73 W HA 0.530 5.191 4.660 0.001 0.000 0.340 73 W C -0.548 176.006 176.519 0.059 0.000 1.060 73 W CA -0.182 57.219 57.345 0.093 0.000 1.218 73 W CB 1.812 31.315 29.460 0.072 0.000 1.410 73 W HN 0.298 nan 8.180 nan 0.000 0.528 74 D N -0.022 120.541 120.400 0.272 0.000 2.732 74 D HA 0.541 5.183 4.640 0.002 0.000 0.229 74 D C -1.055 175.334 176.300 0.148 0.000 1.152 74 D CA -0.551 53.537 54.000 0.146 0.000 0.854 74 D CB 1.772 42.603 40.800 0.052 0.000 1.590 74 D HN 0.199 nan 8.370 nan 0.000 0.468 75 T N 0.687 115.301 114.554 0.101 0.000 3.155 75 T HA 0.692 5.043 4.350 0.002 0.000 0.384 75 T C -0.040 174.691 174.700 0.052 0.000 1.351 75 T CA -0.882 61.266 62.100 0.080 0.000 1.198 75 T CB 0.964 69.874 68.868 0.070 0.000 1.106 75 T HN 0.455 nan 8.240 nan 0.000 0.564 76 A N 1.863 124.709 122.820 0.042 0.000 2.396 76 A HA 0.649 4.970 4.320 0.002 0.000 0.279 76 A C 1.507 179.106 177.584 0.026 0.000 1.165 76 A CA 0.131 52.185 52.037 0.029 0.000 0.824 76 A CB -0.929 18.083 19.000 0.019 0.000 1.100 76 A HN 2.056 nan 8.150 nan 0.000 0.516 77 G N 1.618 110.440 108.800 0.037 0.000 2.165 77 G HA2 -0.193 3.768 3.960 0.002 0.000 0.226 77 G HA3 -0.193 3.768 3.960 0.002 0.000 0.226 77 G C 0.442 175.388 174.900 0.077 0.000 1.035 77 G CA 0.373 45.503 45.100 0.049 0.000 0.744 77 G HN 1.856 nan 8.290 nan 0.000 0.501 78 L N -2.402 118.872 121.223 0.085 0.000 2.591 78 L HA 0.540 4.881 4.340 0.002 0.000 0.228 78 L C 1.790 178.764 176.870 0.174 0.000 1.133 78 L CA 1.175 56.102 54.840 0.145 0.000 0.880 78 L CB 0.059 42.186 42.059 0.114 0.000 1.033 78 L HN 0.301 nan 8.230 nan 0.000 0.450 79 E N 1.385 121.655 120.200 0.117 0.000 2.028 79 E HA -0.217 4.134 4.350 0.002 0.000 0.191 79 E C 2.150 178.811 176.600 0.100 0.000 0.988 79 E CA 1.148 57.605 56.400 0.094 0.000 0.799 79 E CB 0.038 29.779 29.700 0.067 0.000 0.755 79 E HN 0.509 nan 8.360 nan 0.000 0.447 80 R N -0.694 119.871 120.500 0.109 0.000 2.241 80 R HA -0.114 4.228 4.340 0.002 0.000 0.224 80 R C 1.947 178.331 176.300 0.139 0.000 1.101 80 R CA 0.922 57.085 56.100 0.106 0.000 0.995 80 R CB -0.194 30.166 30.300 0.100 0.000 0.870 80 R HN 0.248 nan 8.270 nan 0.000 0.463 81 F N 0.671 120.639 119.950 0.029 0.000 2.615 81 F HA 0.074 4.603 4.527 0.003 0.000 0.297 81 F C 2.183 178.005 175.800 0.036 0.000 1.124 81 F CA 0.583 58.598 58.000 0.025 0.000 1.451 81 F CB 0.086 39.098 39.000 0.020 0.000 1.103 81 F HN -0.216 nan 8.300 nan 0.000 0.569 82 R N -0.018 120.466 120.500 -0.027 0.000 2.057 82 R HA -0.093 4.248 4.340 0.002 0.000 0.224 82 R C 2.581 178.828 176.300 -0.089 0.000 1.136 82 R CA 1.439 57.486 56.100 -0.090 0.000 0.968 82 R CB -0.467 29.840 30.300 0.010 0.000 0.863 82 R HN 0.378 nan 8.270 nan 0.000 0.433 83 S N 0.782 116.464 115.700 -0.030 0.000 2.402 83 S HA -0.189 4.283 4.470 0.002 0.000 0.233 83 S C 1.894 176.471 174.600 -0.039 0.000 1.030 83 S CA 1.176 59.366 58.200 -0.018 0.000 1.003 83 S CB -0.366 62.839 63.200 0.008 0.000 0.813 83 S HN 0.299 nan 8.310 nan 0.000 0.477 84 L N 1.809 122.987 121.223 -0.074 0.000 2.179 84 L HA 0.116 4.457 4.340 0.002 0.000 0.208 84 L C 2.479 179.290 176.870 -0.098 0.000 1.096 84 L CA 1.746 56.536 54.840 -0.084 0.000 0.779 84 L CB -1.130 40.888 42.059 -0.069 0.000 0.922 84 L HN 0.326 nan 8.230 nan 0.000 0.443 85 T N -1.289 113.154 114.554 -0.186 0.000 2.821 85 T HA -0.144 4.208 4.350 0.002 0.000 0.267 85 T C 1.724 176.524 174.700 0.166 0.000 1.046 85 T CA 1.742 63.806 62.100 -0.060 0.000 1.139 85 T CB -0.512 68.225 68.868 -0.218 0.000 0.871 85 T HN 0.555 nan 8.240 nan 0.000 0.454 86 T N 1.542 116.138 114.554 0.069 0.000 2.821 86 T HA 0.041 4.392 4.350 0.002 0.000 0.267 86 T C 2.327 177.073 174.700 0.077 0.000 1.046 86 T CA 0.970 63.125 62.100 0.091 0.000 1.139 86 T CB -0.598 68.292 68.868 0.036 0.000 0.871 86 T HN 0.358 nan 8.240 nan 0.000 0.454 87 A N 0.448 123.283 122.820 0.025 0.000 2.067 87 A HA 0.169 4.490 4.320 0.002 0.000 0.219 87 A C 1.937 179.516 177.584 -0.009 0.000 1.158 87 A CA 0.910 52.928 52.037 -0.031 0.000 0.661 87 A CB -0.891 18.042 19.000 -0.112 0.000 0.801 87 A HN 0.505 nan 8.150 nan 0.000 0.452 88 F N -1.242 118.630 119.950 -0.130 0.000 2.179 88 F HA 0.127 4.655 4.527 0.001 0.000 0.292 88 F C 1.597 177.262 175.800 -0.225 0.000 1.089 88 F CA 0.962 58.835 58.000 -0.210 0.000 1.295 88 F CB -0.158 38.680 39.000 -0.270 0.000 1.041 88 F HN 0.178 nan 8.300 nan 0.000 0.487 89 F N 1.008 120.909 119.950 -0.081 0.000 2.789 89 F HA 0.124 4.653 4.527 0.003 0.000 0.300 89 F C 1.180 176.940 175.800 -0.066 0.000 1.132 89 F CA -0.141 57.778 58.000 -0.135 0.000 1.404 89 F CB -0.216 38.783 39.000 -0.001 0.000 1.114 89 F HN -0.176 nan 8.300 nan 0.000 0.584 90 R N 0.484 121.033 120.500 0.083 0.000 2.490 90 R HA 0.088 4.429 4.340 0.002 0.000 0.280 90 R C 0.087 176.400 176.300 0.022 0.000 1.077 90 R CA 0.054 56.188 56.100 0.057 0.000 1.065 90 R CB 0.305 30.625 30.300 0.033 0.000 1.003 90 R HN 0.110 nan 8.270 nan 0.000 0.470 91 D N -0.123 120.297 120.400 0.033 0.000 3.028 91 D HA -0.262 4.380 4.640 0.002 0.000 0.211 91 D C -0.078 176.231 176.300 0.015 0.000 1.136 91 D CA 1.780 55.792 54.000 0.020 0.000 0.987 91 D CB -1.286 39.523 40.800 0.015 0.000 1.128 91 D HN 0.862 nan 8.370 nan 0.000 0.406 92 A N -0.309 122.529 122.820 0.031 0.000 2.565 92 A HA 0.267 4.589 4.320 0.002 0.000 0.237 92 A C 1.374 178.974 177.584 0.027 0.000 1.053 92 A CA 0.895 52.960 52.037 0.048 0.000 0.755 92 A CB 0.203 19.291 19.000 0.147 0.000 0.980 92 A HN 0.264 nan 8.150 nan 0.000 0.506 93 M N 1.625 121.212 119.600 -0.021 0.000 2.393 93 M HA 0.232 4.713 4.480 0.002 0.000 0.270 93 M C 0.851 177.051 176.300 -0.167 0.000 1.127 93 M CA 0.968 56.211 55.300 -0.095 0.000 1.104 93 M CB 0.895 33.450 32.600 -0.075 0.000 1.523 93 M HN 0.816 nan 8.290 nan 0.000 0.546 94 G N -0.136 108.599 108.800 -0.108 0.000 2.733 94 G HA2 0.613 4.574 3.960 0.002 0.000 0.297 94 G HA3 0.613 4.574 3.960 0.002 0.000 0.297 94 G C -1.658 173.324 174.900 0.138 0.000 1.422 94 G CA -0.523 44.500 45.100 -0.128 0.000 0.942 94 G HN 0.133 nan 8.290 nan 0.000 0.510 95 F N 1.481 121.425 119.950 -0.009 0.000 2.403 95 F HA 0.352 4.880 4.527 0.001 0.000 0.355 95 F C 0.429 176.211 175.800 -0.030 0.000 1.119 95 F CA -0.996 56.996 58.000 -0.013 0.000 1.007 95 F CB 2.017 41.055 39.000 0.062 0.000 1.194 95 F HN -0.020 nan 8.300 nan 0.000 0.443 96 L N 5.475 126.763 121.223 0.108 0.000 2.536 96 L HA 0.110 4.451 4.340 0.002 0.000 0.282 96 L C -0.363 176.485 176.870 -0.036 0.000 1.147 96 L CA -0.278 54.549 54.840 -0.021 0.000 0.936 96 L CB 0.027 42.007 42.059 -0.131 0.000 1.279 96 L HN 0.469 nan 8.230 nan 0.000 0.461 97 L N 6.949 128.189 121.223 0.029 0.000 2.255 97 L HA 0.459 4.800 4.340 0.002 0.000 0.289 97 L C 0.034 176.913 176.870 0.015 0.000 1.046 97 L CA 0.002 54.854 54.840 0.020 0.000 0.816 97 L CB 0.693 42.823 42.059 0.119 0.000 1.197 97 L HN 0.505 nan 8.230 nan 0.000 0.427 98 M N 4.177 123.746 119.600 -0.052 0.000 2.465 98 M HA 0.650 5.131 4.480 0.002 0.000 0.316 98 M C -1.018 175.327 176.300 0.076 0.000 1.121 98 M CA -0.713 54.554 55.300 -0.056 0.000 0.934 98 M CB 1.885 34.340 32.600 -0.242 0.000 1.692 98 M HN 0.465 nan 8.290 nan 0.000 0.444 99 F N -0.826 119.141 119.950 0.027 0.000 2.712 99 F HA 0.888 5.417 4.527 0.002 0.000 0.367 99 F C -1.126 174.709 175.800 0.058 0.000 1.132 99 F CA -1.039 56.999 58.000 0.063 0.000 1.066 99 F CB 0.756 39.859 39.000 0.172 0.000 1.416 99 F HN 0.599 nan 8.300 nan 0.000 0.515 100 D N 0.274 120.802 120.400 0.213 0.000 2.278 100 D HA 0.331 4.972 4.640 0.002 0.000 0.245 100 D C 0.343 176.769 176.300 0.210 0.000 1.052 100 D CA -0.501 53.537 54.000 0.064 0.000 0.834 100 D CB 1.708 42.557 40.800 0.082 0.000 1.194 100 D HN 0.683 nan 8.370 nan 0.000 0.481 101 L N 2.275 123.529 121.223 0.051 0.000 2.465 101 L HA -0.028 4.314 4.340 0.002 0.000 0.224 101 L C 1.619 178.561 176.870 0.120 0.000 1.145 101 L CA 0.796 55.723 54.840 0.145 0.000 0.834 101 L CB -0.141 41.953 42.059 0.059 0.000 0.944 101 L HN 0.466 nan 8.230 nan 0.000 0.451 102 T N -2.496 112.114 114.554 0.093 0.000 3.067 102 T HA -0.025 4.326 4.350 0.002 0.000 0.257 102 T C 0.928 175.681 174.700 0.088 0.000 1.105 102 T CA 0.390 62.534 62.100 0.072 0.000 1.104 102 T CB 0.138 69.036 68.868 0.051 0.000 0.925 102 T HN 0.120 nan 8.240 nan 0.000 0.498 103 S N 1.089 116.869 115.700 0.134 0.000 2.733 103 S HA 0.317 4.788 4.470 0.002 0.000 0.307 103 S C 0.754 175.460 174.600 0.177 0.000 1.127 103 S CA -0.721 57.559 58.200 0.134 0.000 1.097 103 S CB 1.482 64.755 63.200 0.122 0.000 1.003 103 S HN 0.096 nan 8.310 nan 0.000 0.477 104 Q N 3.358 123.234 119.800 0.128 0.000 2.135 104 Q HA -0.159 4.182 4.340 0.002 0.000 0.204 104 Q C 1.843 177.944 176.000 0.168 0.000 0.981 104 Q CA 2.225 58.111 55.803 0.138 0.000 0.856 104 Q CB -0.200 28.591 28.738 0.089 0.000 0.902 104 Q HN 0.801 nan 8.270 nan 0.000 0.425 105 Q N -0.425 119.444 119.800 0.114 0.000 2.046 105 Q HA -0.109 4.233 4.340 0.002 0.000 0.200 105 Q C 2.031 178.075 176.000 0.074 0.000 0.975 105 Q CA 2.166 58.015 55.803 0.077 0.000 0.836 105 Q CB -0.519 28.250 28.738 0.052 0.000 0.896 105 Q HN 0.543 nan 8.270 nan 0.000 0.428 106 S N -0.614 115.156 115.700 0.117 0.000 2.400 106 S HA -0.176 4.295 4.470 0.002 0.000 0.232 106 S C 1.834 176.515 174.600 0.134 0.000 1.025 106 S CA 1.078 59.355 58.200 0.128 0.000 0.993 106 S CB -0.798 62.509 63.200 0.179 0.000 0.808 106 S HN 0.486 nan 8.310 nan 0.000 0.478 107 F N 2.411 122.334 119.950 -0.045 0.000 2.039 107 F HA 0.114 4.643 4.527 0.003 0.000 0.294 107 F C 1.860 177.534 175.800 -0.210 0.000 1.130 107 F CA 0.935 58.722 58.000 -0.355 0.000 1.189 107 F CB -0.817 37.809 39.000 -0.624 0.000 0.983 107 F HN 0.138 nan 8.300 nan 0.000 0.471 108 L N 1.264 122.306 121.223 -0.302 0.000 2.270 108 L HA -0.279 4.062 4.340 0.002 0.000 0.217 108 L C 1.848 178.584 176.870 -0.223 0.000 1.107 108 L CA 1.558 56.211 54.840 -0.312 0.000 0.772 108 L CB -1.704 40.311 42.059 -0.073 0.000 0.902 108 L HN 0.255 nan 8.230 nan 0.000 0.439 109 N N -1.366 117.251 118.700 -0.138 0.000 2.250 109 N HA -0.091 4.650 4.740 0.002 0.000 0.181 109 N C 1.888 177.366 175.510 -0.054 0.000 1.017 109 N CA 1.342 54.353 53.050 -0.064 0.000 0.866 109 N CB -0.168 38.305 38.487 -0.023 0.000 0.985 109 N HN 0.360 nan 8.380 nan 0.000 0.429 110 V N -0.692 119.151 119.914 -0.118 0.000 2.548 110 V HA -0.000 4.121 4.120 0.002 0.000 0.249 110 V C 2.252 178.306 176.094 -0.068 0.000 1.055 110 V CA 1.132 63.401 62.300 -0.051 0.000 1.065 110 V CB -0.471 31.337 31.823 -0.025 0.000 0.681 110 V HN 0.144 nan 8.190 nan 0.000 0.462 111 R N 1.039 121.360 120.500 -0.298 0.000 2.082 111 R HA -0.199 4.143 4.340 0.002 0.000 0.234 111 R C 2.298 178.542 176.300 -0.093 0.000 1.136 111 R CA 2.454 58.385 56.100 -0.281 0.000 0.935 111 R CB -0.485 29.533 30.300 -0.469 0.000 0.842 111 R HN 0.619 nan 8.270 nan 0.000 0.430 112 N N -0.223 118.438 118.700 -0.066 0.000 2.272 112 N HA -0.211 4.531 4.740 0.002 0.000 0.185 112 N C 1.257 176.801 175.510 0.056 0.000 1.014 112 N CA 1.238 54.286 53.050 -0.003 0.000 0.870 112 N CB -0.501 37.984 38.487 -0.003 0.000 0.975 112 N HN 0.418 nan 8.380 nan 0.000 0.433 113 W N 1.566 122.814 121.300 -0.087 0.000 2.388 113 W HA 0.066 4.728 4.660 0.003 0.000 0.294 113 W C 2.126 178.609 176.519 -0.061 0.000 1.212 113 W CA 0.984 58.294 57.345 -0.059 0.000 1.271 113 W CB -0.086 29.344 29.460 -0.050 0.000 1.126 113 W HN -0.045 nan 8.180 nan 0.000 0.535 114 M N -0.036 119.591 119.600 0.045 0.000 2.200 114 M HA -0.148 4.333 4.480 0.002 0.000 0.265 114 M C 2.409 178.665 176.300 -0.073 0.000 1.066 114 M CA 1.803 57.002 55.300 -0.168 0.000 1.127 114 M CB -0.894 31.437 32.600 -0.448 0.000 1.379 114 M HN 0.089 nan 8.290 nan 0.000 0.420 115 S N 0.441 116.161 115.700 0.032 0.000 2.382 115 S HA -0.187 4.284 4.470 0.002 0.000 0.228 115 S C 1.664 176.259 174.600 -0.009 0.000 1.027 115 S CA 1.064 59.320 58.200 0.094 0.000 0.991 115 S CB -0.542 62.691 63.200 0.056 0.000 0.823 115 S HN 0.552 nan 8.310 nan 0.000 0.469 116 Q N 0.554 120.294 119.800 -0.100 0.000 2.444 116 Q HA 0.345 4.686 4.340 0.002 0.000 0.206 116 Q C -0.241 175.622 176.000 -0.229 0.000 0.948 116 Q CA -0.082 55.632 55.803 -0.149 0.000 0.946 116 Q CB -0.106 28.536 28.738 -0.161 0.000 1.027 116 Q HN 0.553 nan 8.270 nan 0.000 0.513 117 L N 1.690 122.764 121.223 -0.248 0.000 2.367 117 L HA 0.113 4.454 4.340 0.002 0.000 0.275 117 L C 0.063 176.862 176.870 -0.117 0.000 1.129 117 L CA 0.072 54.755 54.840 -0.262 0.000 0.839 117 L CB 0.815 42.712 42.059 -0.270 0.000 1.133 117 L HN 0.114 nan 8.230 nan 0.000 0.453 118 Q N 2.586 122.316 119.800 -0.116 0.000 2.303 118 Q HA 0.472 4.813 4.340 0.002 0.000 0.257 118 Q C -0.302 175.671 176.000 -0.045 0.000 0.941 118 Q CA -0.539 55.225 55.803 -0.066 0.000 0.931 118 Q CB 1.879 30.576 28.738 -0.067 0.000 1.215 118 Q HN 0.718 nan 8.270 nan 0.000 0.437 119 A N 4.211 127.021 122.820 -0.017 0.000 2.309 119 A HA 0.257 4.578 4.320 0.002 0.000 0.290 119 A C -0.105 177.475 177.584 -0.006 0.000 1.206 119 A CA -0.451 51.586 52.037 -0.001 0.000 0.850 119 A CB 0.290 19.305 19.000 0.024 0.000 1.118 119 A HN 0.822 nan 8.150 nan 0.000 0.523 120 N N 0.872 119.565 118.700 -0.011 0.000 2.477 120 N HA 0.454 5.195 4.740 0.002 0.000 0.284 120 N C 0.445 175.961 175.510 0.009 0.000 1.353 120 N CA 0.011 53.056 53.050 -0.008 0.000 0.907 120 N CB 0.368 38.843 38.487 -0.019 0.000 1.096 120 N HN 0.717 nan 8.380 nan 0.000 0.479 121 A N -0.256 122.570 122.820 0.011 0.000 2.304 121 A HA 0.164 4.486 4.320 0.002 0.000 0.301 121 A C 0.611 178.229 177.584 0.055 0.000 1.132 121 A CA -0.400 51.662 52.037 0.042 0.000 0.819 121 A CB 0.247 19.268 19.000 0.036 0.000 1.094 121 A HN 0.738 nan 8.150 nan 0.000 0.492 122 Y N 1.678 121.969 120.300 -0.016 0.000 2.040 122 Y HA -0.354 4.197 4.550 0.002 0.000 0.275 122 Y C 2.335 178.221 175.900 -0.024 0.000 1.171 122 Y CA 2.621 60.710 58.100 -0.018 0.000 1.123 122 Y CB -0.754 37.698 38.460 -0.013 0.000 0.963 122 Y HN 0.605 nan 8.280 nan 0.000 0.493 123 c N 0.157 118.740 118.600 -0.028 0.000 2.413 123 c HA -0.177 4.394 4.570 0.002 0.000 0.277 123 c C 2.460 176.463 174.090 -0.147 0.000 1.265 123 c CA 1.601 57.859 56.329 -0.118 0.000 1.752 123 c CB -1.185 41.337 42.510 0.019 0.000 1.998 123 c HN 0.596 nan 8.230 nan 0.000 0.489 124 E N 0.490 120.637 120.200 -0.089 0.000 2.478 124 E HA 0.038 4.389 4.350 0.002 0.000 0.194 124 E C 0.358 176.897 176.600 -0.101 0.000 1.045 124 E CA 0.051 56.406 56.400 -0.074 0.000 0.868 124 E CB -0.128 29.552 29.700 -0.034 0.000 0.885 124 E HN 0.548 nan 8.360 nan 0.000 0.505 125 N N 1.250 119.861 118.700 -0.148 0.000 2.425 125 N HA 0.155 4.897 4.740 0.002 0.000 0.268 125 N C -2.613 172.758 175.510 -0.231 0.000 0.991 125 N CA -2.288 50.670 53.050 -0.153 0.000 0.931 125 N CB 0.970 39.393 38.487 -0.106 0.000 1.130 125 N HN -0.182 nan 8.380 nan 0.000 0.493 126 P HA 0.080 nan 4.420 nan 0.000 0.271 126 P C -0.899 176.178 177.300 -0.372 0.000 1.233 126 P CA 0.122 62.983 63.100 -0.400 0.000 0.789 126 P CB 0.869 32.127 31.700 -0.736 0.000 0.951 127 D N 0.574 120.769 120.400 -0.342 0.000 2.229 127 D HA 0.468 5.109 4.640 0.002 0.000 0.249 127 D C 0.095 176.291 176.300 -0.174 0.000 1.027 127 D CA -0.094 53.784 54.000 -0.205 0.000 0.923 127 D CB 1.469 42.191 40.800 -0.129 0.000 1.174 127 D HN 0.246 nan 8.370 nan 0.000 0.443 128 I N 0.973 121.522 120.570 -0.034 0.000 2.545 128 I HA 0.222 4.393 4.170 0.002 0.000 0.292 128 I C -0.338 175.846 176.117 0.111 0.000 1.040 128 I CA -1.135 60.207 61.300 0.070 0.000 1.068 128 I CB 2.270 40.349 38.000 0.131 0.000 1.251 128 I HN 0.060 nan 8.210 nan 0.000 0.424 129 V N 4.552 124.543 119.914 0.128 0.000 2.448 129 V HA 0.503 4.624 4.120 0.002 0.000 0.295 129 V C -0.374 175.830 176.094 0.184 0.000 1.025 129 V CA -0.767 61.636 62.300 0.171 0.000 0.859 129 V CB 1.839 33.755 31.823 0.156 0.000 0.988 129 V HN 0.606 nan 8.190 nan 0.000 0.431 130 L N 5.772 127.152 121.223 0.262 0.000 2.315 130 L HA 0.535 4.877 4.340 0.002 0.000 0.283 130 L C -0.699 176.349 176.870 0.296 0.000 1.089 130 L CA -0.153 54.890 54.840 0.338 0.000 0.833 130 L CB 0.849 43.196 42.059 0.480 0.000 1.170 130 L HN 0.685 nan 8.230 nan 0.000 0.442 131 I N 4.223 124.873 120.570 0.134 0.000 2.389 131 I HA 0.286 4.458 4.170 0.002 0.000 0.288 131 I C 0.604 176.522 176.117 -0.331 0.000 0.999 131 I CA -0.409 60.828 61.300 -0.105 0.000 1.129 131 I CB 1.791 39.619 38.000 -0.286 0.000 1.288 131 I HN 0.583 nan 8.210 nan 0.000 0.444 132 G N 5.622 114.160 108.800 -0.436 0.000 2.475 132 G HA2 0.260 4.221 3.960 0.002 0.000 0.322 132 G HA3 0.260 4.221 3.960 0.002 0.000 0.322 132 G C -0.160 174.472 174.900 -0.447 0.000 1.044 132 G CA -0.427 44.159 45.100 -0.856 0.000 1.047 132 G HN 0.499 nan 8.290 nan 0.000 0.436 133 N N 1.174 119.621 118.700 -0.423 0.000 2.317 133 N HA 0.150 4.891 4.740 0.002 0.000 0.245 133 N C 0.665 176.120 175.510 -0.092 0.000 1.294 133 N CA -0.078 52.866 53.050 -0.177 0.000 0.924 133 N CB 0.409 38.814 38.487 -0.137 0.000 1.186 133 N HN 0.554 nan 8.380 nan 0.000 0.495 134 K N -1.047 119.343 120.400 -0.016 0.000 3.071 134 K HA -0.223 4.098 4.320 0.002 0.000 0.262 134 K C 0.126 176.729 176.600 0.005 0.000 0.977 134 K CA 0.556 56.846 56.287 0.005 0.000 0.721 134 K CB -1.762 30.742 32.500 0.008 0.000 1.293 134 K HN 0.581 nan 8.250 nan 0.000 0.475 135 A N 1.166 123.989 122.820 0.005 0.000 2.235 135 A HA -0.105 4.216 4.320 0.002 0.000 0.208 135 A C 1.646 179.242 177.584 0.019 0.000 1.172 135 A CA 1.097 53.141 52.037 0.012 0.000 0.786 135 A CB -0.106 18.900 19.000 0.010 0.000 0.804 135 A HN 0.601 nan 8.150 nan 0.000 0.479 136 D N -0.302 120.110 120.400 0.019 0.000 2.363 136 D HA -0.010 4.631 4.640 0.002 0.000 0.226 136 D C 0.346 176.657 176.300 0.018 0.000 1.020 136 D CA 0.249 54.260 54.000 0.019 0.000 0.892 136 D CB -0.111 40.700 40.800 0.018 0.000 0.900 136 D HN 0.446 nan 8.370 nan 0.000 0.531 137 L N 1.567 122.802 121.223 0.019 0.000 2.843 137 L HA 0.230 4.572 4.340 0.002 0.000 0.234 137 L C -1.435 175.448 176.870 0.021 0.000 1.264 137 L CA -1.444 53.407 54.840 0.019 0.000 1.052 137 L CB 1.132 43.203 42.059 0.019 0.000 1.372 137 L HN -0.221 nan 8.230 nan 0.000 0.466 138 P HA -0.173 nan 4.420 nan 0.000 0.216 138 P C 0.541 177.852 177.300 0.019 0.000 1.150 138 P CA 1.255 64.367 63.100 0.021 0.000 0.837 138 P CB 0.404 32.115 31.700 0.019 0.000 0.786 139 D N -0.598 119.812 120.400 0.017 0.000 2.312 139 D HA -0.072 4.569 4.640 0.002 0.000 0.211 139 D C 1.805 178.115 176.300 0.017 0.000 0.964 139 D CA 0.860 54.869 54.000 0.015 0.000 0.877 139 D CB -0.267 40.541 40.800 0.013 0.000 0.924 139 D HN 0.360 nan 8.370 nan 0.000 0.515 140 Q N -0.351 119.461 119.800 0.020 0.000 2.219 140 Q HA 0.124 4.466 4.340 0.002 0.000 0.209 140 Q C 0.431 176.449 176.000 0.029 0.000 0.854 140 Q CA -0.332 55.485 55.803 0.023 0.000 0.960 140 Q CB 1.106 29.858 28.738 0.023 0.000 1.116 140 Q HN 0.075 nan 8.270 nan 0.000 0.500 141 R N 0.855 121.372 120.500 0.029 0.000 2.698 141 R HA -0.083 4.259 4.340 0.002 0.000 0.266 141 R C 0.256 176.576 176.300 0.032 0.000 1.026 141 R CA 0.944 57.065 56.100 0.035 0.000 1.102 141 R CB 0.514 30.832 30.300 0.031 0.000 0.978 141 R HN 0.244 nan 8.270 nan 0.000 0.436 142 E N 1.259 121.483 120.200 0.040 0.000 2.940 142 E HA 0.073 4.424 4.350 0.002 0.000 0.203 142 E C -0.414 176.182 176.600 -0.005 0.000 0.995 142 E CA -0.119 56.297 56.400 0.027 0.000 1.396 142 E CB 0.554 30.281 29.700 0.045 0.000 1.310 142 E HN 0.309 nan 8.360 nan 0.000 0.613 143 V N 3.454 123.362 119.914 -0.009 0.000 2.540 143 V HA -0.024 4.098 4.120 0.002 0.000 0.297 143 V C 0.130 176.144 176.094 -0.132 0.000 1.024 143 V CA 0.018 62.228 62.300 -0.150 0.000 1.105 143 V CB 0.226 31.969 31.823 -0.134 0.000 0.938 143 V HN 0.242 nan 8.190 nan 0.000 0.482 144 N N 3.502 122.083 118.700 -0.198 0.000 2.518 144 N HA 0.032 4.773 4.740 0.002 0.000 0.266 144 N C 1.070 176.483 175.510 -0.161 0.000 1.196 144 N CA 0.034 53.004 53.050 -0.134 0.000 0.947 144 N CB 0.798 39.216 38.487 -0.115 0.000 1.098 144 N HN 0.751 nan 8.380 nan 0.000 0.450 145 E N 1.782 121.941 120.200 -0.068 0.000 2.077 145 E HA -0.228 4.124 4.350 0.002 0.000 0.193 145 E C 1.375 177.906 176.600 -0.115 0.000 0.989 145 E CA 0.840 57.217 56.400 -0.038 0.000 0.800 145 E CB 0.132 29.859 29.700 0.045 0.000 0.746 145 E HN 0.491 nan 8.360 nan 0.000 0.452 146 R N 0.912 121.360 120.500 -0.087 0.000 2.148 146 R HA -0.066 4.275 4.340 0.002 0.000 0.223 146 R C 2.065 178.302 176.300 -0.106 0.000 1.088 146 R CA 1.333 57.384 56.100 -0.081 0.000 0.985 146 R CB -0.294 29.981 30.300 -0.042 0.000 0.880 146 R HN 0.232 nan 8.270 nan 0.000 0.451 147 Q N -0.765 118.948 119.800 -0.145 0.000 2.046 147 Q HA -0.097 4.245 4.340 0.002 0.000 0.200 147 Q C 1.711 177.621 176.000 -0.149 0.000 0.975 147 Q CA 1.788 57.509 55.803 -0.137 0.000 0.836 147 Q CB -0.128 28.477 28.738 -0.222 0.000 0.896 147 Q HN 0.419 nan 8.270 nan 0.000 0.428 148 A N 0.657 123.239 122.820 -0.396 0.000 1.929 148 A HA -0.140 4.182 4.320 0.002 0.000 0.216 148 A C 2.049 179.353 177.584 -0.466 0.000 1.176 148 A CA 1.219 53.013 52.037 -0.404 0.000 0.628 148 A CB -0.463 18.210 19.000 -0.545 0.000 0.816 148 A HN 0.324 nan 8.150 nan 0.000 0.444 149 R N 0.303 120.509 120.500 -0.490 0.000 2.092 149 R HA -0.163 4.178 4.340 0.002 0.000 0.231 149 R C 2.149 178.383 176.300 -0.110 0.000 1.119 149 R CA 1.724 57.623 56.100 -0.335 0.000 0.970 149 R CB -0.204 30.005 30.300 -0.152 0.000 0.864 149 R HN 0.813 nan 8.270 nan 0.000 0.440 150 E N 0.188 120.350 120.200 -0.064 0.000 2.371 150 E HA -0.154 4.198 4.350 0.002 0.000 0.194 150 E C 2.003 178.633 176.600 0.050 0.000 1.012 150 E CA 0.431 56.831 56.400 0.000 0.000 0.860 150 E CB -0.251 29.449 29.700 0.000 0.000 0.811 150 E HN 0.396 nan 8.360 nan 0.000 0.502 151 L N 0.811 122.075 121.223 0.068 0.000 2.083 151 L HA -0.099 4.242 4.340 0.002 0.000 0.209 151 L C 2.521 179.514 176.870 0.205 0.000 1.083 151 L CA 1.510 56.442 54.840 0.153 0.000 0.752 151 L CB -0.257 41.900 42.059 0.164 0.000 0.899 151 L HN 0.279 nan 8.230 nan 0.000 0.433 152 A N -1.012 121.883 122.820 0.125 0.000 1.929 152 A HA -0.181 4.141 4.320 0.002 0.000 0.216 152 A C 2.227 179.910 177.584 0.166 0.000 1.176 152 A CA 1.342 53.480 52.037 0.168 0.000 0.628 152 A CB -0.479 18.618 19.000 0.162 0.000 0.816 152 A HN 0.465 nan 8.150 nan 0.000 0.444 153 E N 0.122 120.386 120.200 0.106 0.000 2.072 153 E HA -0.179 4.172 4.350 0.002 0.000 0.191 153 E C 1.853 178.494 176.600 0.069 0.000 0.985 153 E CA 1.110 57.554 56.400 0.074 0.000 0.801 153 E CB -0.202 29.520 29.700 0.037 0.000 0.750 153 E HN 0.627 nan 8.360 nan 0.000 0.452 154 K N -0.683 119.761 120.400 0.074 0.000 2.519 154 K HA -0.154 4.167 4.320 0.002 0.000 0.196 154 K C 0.570 177.062 176.600 -0.180 0.000 1.041 154 K CA 0.862 57.128 56.287 -0.036 0.000 0.954 154 K CB 0.093 32.576 32.500 -0.028 0.000 0.774 154 K HN 0.141 nan 8.250 nan 0.000 0.480 155 Y N -1.262 119.059 120.300 0.036 0.000 2.563 155 Y HA 0.222 4.773 4.550 0.001 0.000 0.250 155 Y C 0.795 176.725 175.900 0.051 0.000 1.126 155 Y CA 0.104 58.230 58.100 0.043 0.000 1.231 155 Y CB 1.495 39.990 38.460 0.059 0.000 1.288 155 Y HN 0.133 nan 8.280 nan 0.000 0.537 156 G N 2.345 111.244 108.800 0.166 0.000 2.314 156 G HA2 -0.284 3.678 3.960 0.002 0.000 0.292 156 G HA3 -0.284 3.678 3.960 0.002 0.000 0.292 156 G C -0.115 174.869 174.900 0.140 0.000 1.059 156 G CA 0.607 45.780 45.100 0.122 0.000 0.982 156 G HN 0.506 nan 8.290 nan 0.000 0.505 157 I N -2.676 117.991 120.570 0.162 0.000 2.582 157 I HA 0.738 4.909 4.170 0.002 0.000 0.292 157 I C -2.173 174.038 176.117 0.156 0.000 1.066 157 I CA -3.303 58.091 61.300 0.157 0.000 1.053 157 I CB 2.401 40.503 38.000 0.169 0.000 1.241 157 I HN -0.072 nan 8.210 nan 0.000 0.421 158 P HA 0.021 nan 4.420 nan 0.000 0.268 158 P C -1.581 175.797 177.300 0.129 0.000 1.205 158 P CA 0.439 63.596 63.100 0.096 0.000 0.771 158 P CB 0.440 32.239 31.700 0.164 0.000 0.858 159 Y N 2.864 123.060 120.300 -0.174 0.000 2.377 159 Y HA 0.609 5.160 4.550 0.002 0.000 0.339 159 Y C -1.472 174.204 175.900 -0.373 0.000 1.011 159 Y CA -1.110 56.929 58.100 -0.102 0.000 1.093 159 Y CB 1.202 39.659 38.460 -0.004 0.000 1.201 159 Y HN 0.189 nan 8.280 nan 0.000 0.455 160 F N 3.912 123.379 119.950 -0.804 0.000 2.557 160 F HA 0.353 4.881 4.527 0.002 0.000 0.316 160 F C -0.437 174.888 175.800 -0.791 0.000 1.141 160 F CA -0.905 56.705 58.000 -0.650 0.000 0.922 160 F CB 1.875 40.722 39.000 -0.255 0.000 1.194 160 F HN 0.419 nan 8.300 nan 0.000 0.443 161 E N 2.542 122.502 120.200 -0.400 0.000 2.152 161 E HA 0.325 4.676 4.350 0.002 0.000 0.285 161 E C -0.345 176.235 176.600 -0.032 0.000 1.043 161 E CA -0.321 55.968 56.400 -0.184 0.000 0.839 161 E CB 1.391 31.056 29.700 -0.057 0.000 1.069 161 E HN 0.635 nan 8.360 nan 0.000 0.399 162 T N -0.324 114.218 114.554 -0.021 0.000 2.932 162 T HA 0.547 4.898 4.350 0.002 0.000 0.289 162 T C -0.240 174.500 174.700 0.067 0.000 1.039 162 T CA -0.906 61.237 62.100 0.071 0.000 1.024 162 T CB 1.928 70.928 68.868 0.220 0.000 1.090 162 T HN 0.197 nan 8.240 nan 0.000 0.496 163 S N -0.218 115.527 115.700 0.075 0.000 2.614 163 S HA 0.604 5.075 4.470 0.002 0.000 0.288 163 S C 1.069 175.697 174.600 0.046 0.000 1.137 163 S CA -0.204 58.032 58.200 0.061 0.000 0.992 163 S CB 1.016 64.236 63.200 0.034 0.000 1.026 163 S HN 1.143 nan 8.310 nan 0.000 0.486 164 A N 4.481 127.340 122.820 0.065 0.000 1.930 164 A HA 0.228 4.550 4.320 0.002 0.000 0.217 164 A C 2.212 179.806 177.584 0.016 0.000 1.175 164 A CA 1.769 53.819 52.037 0.023 0.000 0.627 164 A CB -1.080 17.963 19.000 0.072 0.000 0.815 164 A HN 1.244 nan 8.150 nan 0.000 0.443 165 A N -0.368 122.467 122.820 0.025 0.000 1.873 165 A HA -0.056 4.265 4.320 0.002 0.000 0.215 165 A C 2.306 179.897 177.584 0.011 0.000 1.186 165 A CA 2.308 54.356 52.037 0.019 0.000 0.616 165 A CB -1.061 17.950 19.000 0.019 0.000 0.823 165 A HN 0.783 nan 8.150 nan 0.000 0.442 166 T N -4.993 109.566 114.554 0.009 0.000 3.086 166 T HA 0.428 4.779 4.350 0.002 0.000 0.250 166 T C 1.422 176.119 174.700 -0.004 0.000 1.074 166 T CA 1.028 63.131 62.100 0.005 0.000 0.988 166 T CB 0.352 69.225 68.868 0.010 0.000 0.988 166 T HN 1.698 nan 8.240 nan 0.000 0.530 167 G N 1.382 110.173 108.800 -0.015 0.000 2.267 167 G HA2 -0.355 3.607 3.960 0.002 0.000 0.257 167 G HA3 -0.355 3.607 3.960 0.002 0.000 0.257 167 G C 0.086 174.971 174.900 -0.024 0.000 0.998 167 G CA 0.253 45.333 45.100 -0.034 0.000 0.620 167 G HN 0.893 nan 8.290 nan 0.000 0.529 168 Q N 1.006 120.806 119.800 0.002 0.000 2.687 168 Q HA 0.017 4.359 4.340 0.002 0.000 0.341 168 Q C 1.024 177.040 176.000 0.028 0.000 1.074 168 Q CA 0.968 56.783 55.803 0.020 0.000 1.115 168 Q CB -0.281 28.475 28.738 0.030 0.000 0.996 168 Q HN 0.494 nan 8.270 nan 0.000 0.397 169 N N 1.893 120.607 118.700 0.024 0.000 2.681 169 N HA -0.244 4.498 4.740 0.002 0.000 0.250 169 N C 0.456 175.933 175.510 -0.054 0.000 1.133 169 N CA 0.808 53.862 53.050 0.006 0.000 0.732 169 N CB -1.037 37.515 38.487 0.109 0.000 1.107 169 N HN 0.424 nan 8.380 nan 0.000 0.559 170 V N 0.846 120.723 119.914 -0.061 0.000 2.244 170 V HA -0.205 3.917 4.120 0.002 0.000 0.244 170 V C 2.218 178.230 176.094 -0.136 0.000 1.042 170 V CA 1.946 64.140 62.300 -0.177 0.000 1.006 170 V CB -0.122 31.471 31.823 -0.384 0.000 0.641 170 V HN 0.284 nan 8.190 nan 0.000 0.446 171 E N 0.482 120.667 120.200 -0.026 0.000 2.031 171 E HA -0.263 4.088 4.350 0.002 0.000 0.193 171 E C 2.091 178.648 176.600 -0.072 0.000 0.994 171 E CA 1.269 57.717 56.400 0.080 0.000 0.800 171 E CB -0.518 29.232 29.700 0.083 0.000 0.752 171 E HN 0.389 nan 8.360 nan 0.000 0.447 172 K N 1.283 121.604 120.400 -0.131 0.000 2.077 172 K HA -0.153 4.168 4.320 0.002 0.000 0.213 172 K C 2.321 178.576 176.600 -0.575 0.000 1.051 172 K CA 1.688 57.825 56.287 -0.250 0.000 0.929 172 K CB -0.566 31.825 32.500 -0.182 0.000 0.715 172 K HN -0.007 nan 8.250 nan 0.000 0.451 173 S N -0.579 114.703 115.700 -0.697 0.000 2.365 173 S HA -0.166 4.305 4.470 0.002 0.000 0.221 173 S C 1.944 176.322 174.600 -0.370 0.000 1.037 173 S CA 1.687 59.459 58.200 -0.712 0.000 1.060 173 S CB -0.486 62.561 63.200 -0.255 0.000 0.974 173 S HN 0.157 nan 8.310 nan 0.000 0.427 174 V N 1.815 121.553 119.914 -0.293 0.000 2.237 174 V HA -0.204 3.918 4.120 0.002 0.000 0.245 174 V C 2.313 178.310 176.094 -0.163 0.000 1.046 174 V CA 1.890 64.012 62.300 -0.296 0.000 1.007 174 V CB -0.874 30.523 31.823 -0.709 0.000 0.638 174 V HN 0.480 nan 8.190 nan 0.000 0.445 175 E N 0.000 120.134 120.200 -0.111 0.000 2.097 175 E HA -0.240 4.111 4.350 0.002 0.000 0.196 175 E C 2.286 178.867 176.600 -0.032 0.000 1.000 175 E CA 1.962 58.342 56.400 -0.033 0.000 0.804 175 E CB -0.334 29.367 29.700 0.000 0.000 0.740 175 E HN 0.618 nan 8.360 nan 0.000 0.454 176 T N 1.379 115.892 114.554 -0.068 0.000 2.708 176 T HA -0.165 4.186 4.350 0.002 0.000 0.266 176 T C 1.837 176.553 174.700 0.027 0.000 1.037 176 T CA 1.063 63.170 62.100 0.012 0.000 1.146 176 T CB -0.248 68.659 68.868 0.065 0.000 0.865 176 T HN 0.065 nan 8.240 nan 0.000 0.435 177 L N 0.924 122.140 121.223 -0.011 0.000 2.056 177 L HA 0.069 4.410 4.340 0.002 0.000 0.207 177 L C 2.143 179.004 176.870 -0.016 0.000 1.078 177 L CA 1.337 56.175 54.840 -0.004 0.000 0.749 177 L CB -0.799 41.246 42.059 -0.023 0.000 0.901 177 L HN 0.134 nan 8.230 nan 0.000 0.433 178 L N 0.011 121.221 121.223 -0.022 0.000 2.013 178 L HA -0.279 4.062 4.340 0.002 0.000 0.212 178 L C 2.180 179.045 176.870 -0.008 0.000 1.073 178 L CA 2.367 57.198 54.840 -0.014 0.000 0.753 178 L CB -1.014 41.047 42.059 0.003 0.000 0.890 178 L HN 0.538 nan 8.230 nan 0.000 0.432 179 D N -1.158 119.248 120.400 0.009 0.000 2.104 179 D HA -0.233 4.408 4.640 0.002 0.000 0.194 179 D C 2.267 178.578 176.300 0.018 0.000 0.994 179 D CA 1.536 55.548 54.000 0.020 0.000 0.830 179 D CB -0.142 40.681 40.800 0.039 0.000 0.959 179 D HN 0.412 nan 8.370 nan 0.000 0.452 180 L N 0.056 121.292 121.223 0.022 0.000 2.079 180 L HA -0.162 4.179 4.340 0.002 0.000 0.210 180 L C 2.417 179.274 176.870 -0.020 0.000 1.081 180 L CA 0.817 55.669 54.840 0.020 0.000 0.752 180 L CB -0.364 41.710 42.059 0.024 0.000 0.896 180 L HN 0.245 nan 8.230 nan 0.000 0.433 181 I N -1.364 119.179 120.570 -0.045 0.000 2.500 181 I HA -0.225 3.947 4.170 0.002 0.000 0.252 181 I C 2.437 178.498 176.117 -0.093 0.000 1.142 181 I CA 0.676 61.925 61.300 -0.085 0.000 1.451 181 I CB -0.120 37.828 38.000 -0.087 0.000 1.093 181 I HN 0.242 nan 8.210 nan 0.000 0.430 182 M N 0.448 120.006 119.600 -0.069 0.000 2.200 182 M HA -0.104 4.377 4.480 0.002 0.000 0.265 182 M C 2.185 178.458 176.300 -0.046 0.000 1.066 182 M CA 1.628 56.877 55.300 -0.085 0.000 1.127 182 M CB -0.897 31.674 32.600 -0.049 0.000 1.379 182 M HN 0.133 nan 8.290 nan 0.000 0.420 183 K N -0.263 120.135 120.400 -0.004 0.000 2.057 183 K HA -0.126 4.195 4.320 0.002 0.000 0.206 183 K C 2.176 178.816 176.600 0.067 0.000 1.050 183 K CA 1.020 57.329 56.287 0.036 0.000 0.935 183 K CB -0.145 32.390 32.500 0.059 0.000 0.715 183 K HN 0.207 nan 8.250 nan 0.000 0.439 184 R N 1.016 121.543 120.500 0.045 0.000 2.073 184 R HA -0.099 4.242 4.340 0.002 0.000 0.234 184 R C 2.271 178.571 176.300 0.001 0.000 1.134 184 R CA 1.506 57.622 56.100 0.027 0.000 0.952 184 R CB -0.107 30.061 30.300 -0.219 0.000 0.850 184 R HN 0.130 nan 8.270 nan 0.000 0.433 185 M N 0.460 120.023 119.600 -0.061 0.000 2.065 185 M HA -0.189 4.292 4.480 0.002 0.000 0.259 185 M C 2.024 178.310 176.300 -0.023 0.000 1.071 185 M CA 1.681 56.937 55.300 -0.073 0.000 1.109 185 M CB -0.216 32.289 32.600 -0.159 0.000 1.313 185 M HN 0.100 nan 8.290 nan 0.000 0.408 186 E N 0.068 120.258 120.200 -0.016 0.000 2.204 186 E HA -0.169 4.182 4.350 0.002 0.000 0.194 186 E C 1.825 178.449 176.600 0.039 0.000 0.989 186 E CA 1.092 57.500 56.400 0.014 0.000 0.824 186 E CB -0.318 29.391 29.700 0.015 0.000 0.756 186 E HN 0.336 nan 8.360 nan 0.000 0.477 187 K N 0.065 120.505 120.400 0.067 0.000 2.211 187 K HA -0.021 4.300 4.320 0.002 0.000 0.203 187 K C 0.268 176.926 176.600 0.096 0.000 1.050 187 K CA 0.387 56.729 56.287 0.092 0.000 0.945 187 K CB 0.147 32.750 32.500 0.172 0.000 0.732 187 K HN -0.007 nan 8.250 nan 0.000 0.451 188 c N 0.885 119.540 118.600 0.092 0.000 2.146 188 c HA 0.405 4.976 4.570 0.002 0.000 0.338 188 c C -0.536 173.581 174.090 0.045 0.000 1.074 188 c CA -1.080 55.296 56.329 0.078 0.000 1.527 188 c CB -0.250 42.300 42.510 0.067 0.000 1.915 188 c HN 0.091 nan 8.230 nan 0.000 0.453 189 V N 5.365 125.304 119.914 0.041 0.000 2.357 189 V HA 0.410 4.531 4.120 0.002 0.000 0.281 189 V C -0.117 175.994 176.094 0.027 0.000 1.015 189 V CA 0.268 62.587 62.300 0.031 0.000 0.827 189 V CB 0.321 32.161 31.823 0.028 0.000 1.018 189 V HN 1.086 nan 8.190 nan 0.000 0.432 190 E N 0.000 120.216 120.200 0.026 0.000 2.725 190 E HA 0.000 4.351 4.350 0.002 0.000 0.291 190 E CA 0.000 56.413 56.400 0.021 0.000 0.976 190 E CB 0.000 29.710 29.700 0.017 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440