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 1h6r_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFIVTTG DATA SEQUENCE KLPVPWPTLV TTFXXXLQCF ARYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHcVY DATA SEQUENCE IVADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE cYQSALSKDP NEKRDHMVLL EFVTAAGITH G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.512 174.600 -0.147 0.000 1.055 2 S CA 0.000 58.116 58.200 -0.140 0.000 1.107 2 S CB 0.000 63.129 63.200 -0.119 0.000 0.593 3 K N 0.401 120.737 120.400 -0.107 0.000 2.464 3 K HA 0.643 4.965 4.320 0.002 0.000 0.253 3 K C 0.375 176.946 176.600 -0.049 0.000 0.933 3 K CA 0.556 56.793 56.287 -0.083 0.000 0.801 3 K CB 1.144 33.607 32.500 -0.060 0.000 1.271 3 K HN 1.208 nan 8.250 nan 0.000 0.430 4 G N 2.945 111.737 108.800 -0.014 0.000 2.566 4 G HA2 -0.418 3.544 3.960 0.002 0.000 0.280 4 G HA3 -0.418 3.544 3.960 0.002 0.000 0.280 4 G C 0.727 175.707 174.900 0.133 0.000 1.225 4 G CA 0.691 45.811 45.100 0.034 0.000 0.966 4 G HN 0.883 nan 8.290 nan 0.000 0.560 5 E N 0.182 120.428 120.200 0.078 0.000 2.267 5 E HA -0.150 4.201 4.350 0.002 0.000 0.197 5 E C 1.920 178.627 176.600 0.179 0.000 0.998 5 E CA 1.850 58.334 56.400 0.141 0.000 0.830 5 E CB -0.162 29.543 29.700 0.009 0.000 0.751 5 E HN 0.541 nan 8.360 nan 0.000 0.491 6 E N 1.556 121.797 120.200 0.069 0.000 2.209 6 E HA -0.144 4.207 4.350 0.002 0.000 0.196 6 E C 1.845 178.435 176.600 -0.017 0.000 0.993 6 E CA 0.987 57.398 56.400 0.018 0.000 0.819 6 E CB -0.323 29.360 29.700 -0.029 0.000 0.745 6 E HN 0.491 nan 8.360 nan 0.000 0.477 7 L N -0.674 120.509 121.223 -0.068 0.000 2.465 7 L HA -0.019 4.323 4.340 0.002 0.000 0.224 7 L C 0.843 177.477 176.870 -0.394 0.000 1.145 7 L CA 0.430 55.055 54.840 -0.359 0.000 0.834 7 L CB -0.119 41.489 42.059 -0.751 0.000 0.944 7 L HN 0.118 nan 8.230 nan 0.000 0.451 8 F N -1.852 118.122 119.950 0.039 0.000 2.654 8 F HA 0.060 4.588 4.527 0.002 0.000 0.303 8 F C 2.185 178.038 175.800 0.088 0.000 1.099 8 F CA 0.123 58.180 58.000 0.095 0.000 1.270 8 F CB -0.291 38.723 39.000 0.024 0.000 1.024 8 F HN -0.014 nan 8.300 nan 0.000 0.548 9 T N -2.645 112.008 114.554 0.165 0.000 3.007 9 T HA 0.198 4.549 4.350 0.002 0.000 0.270 9 T C 1.241 176.006 174.700 0.107 0.000 1.107 9 T CA 0.870 63.038 62.100 0.113 0.000 1.118 9 T CB -0.230 68.674 68.868 0.059 0.000 0.889 9 T HN 0.217 nan 8.240 nan 0.000 0.506 10 G N 0.366 109.237 108.800 0.118 0.000 3.217 10 G HA2 0.565 4.526 3.960 0.002 0.000 0.213 10 G HA3 0.565 4.526 3.960 0.002 0.000 0.213 10 G C -1.163 173.835 174.900 0.164 0.000 1.294 10 G CA -0.740 44.430 45.100 0.118 0.000 0.987 10 G HN 0.204 nan 8.290 nan 0.000 0.584 11 V N 0.461 120.454 119.914 0.132 0.000 2.488 11 V HA 0.375 4.497 4.120 0.002 0.000 0.277 11 V C -0.146 176.019 176.094 0.118 0.000 1.046 11 V CA -0.309 62.066 62.300 0.125 0.000 0.986 11 V CB 1.014 32.882 31.823 0.075 0.000 0.989 11 V HN 0.355 nan 8.190 nan 0.000 0.475 12 V N 8.118 128.130 119.914 0.163 0.000 2.384 12 V HA 0.368 4.489 4.120 0.002 0.000 0.287 12 V C -2.321 173.810 176.094 0.062 0.000 1.020 12 V CA -2.058 60.346 62.300 0.172 0.000 0.850 12 V CB 1.889 33.931 31.823 0.366 0.000 0.987 12 V HN 0.726 nan 8.190 nan 0.000 0.436 13 P HA 0.338 nan 4.420 nan 0.000 0.271 13 P C -0.717 176.557 177.300 -0.044 0.000 1.216 13 P CA 0.121 63.203 63.100 -0.030 0.000 0.776 13 P CB 0.622 32.313 31.700 -0.015 0.000 0.881 14 I N 2.686 123.198 120.570 -0.097 0.000 2.509 14 I HA 0.425 4.597 4.170 0.002 0.000 0.293 14 I C -0.595 175.469 176.117 -0.089 0.000 1.020 14 I CA -0.993 60.253 61.300 -0.089 0.000 1.088 14 I CB 1.892 39.805 38.000 -0.145 0.000 1.267 14 I HN 0.141 nan 8.210 nan 0.000 0.430 15 L N 7.630 128.820 121.223 -0.054 0.000 2.362 15 L HA 0.709 5.050 4.340 0.002 0.000 0.275 15 L C -1.222 175.650 176.870 0.004 0.000 0.998 15 L CA -0.388 54.426 54.840 -0.042 0.000 0.820 15 L CB 1.807 43.850 42.059 -0.026 0.000 1.270 15 L HN 0.320 nan 8.230 nan 0.000 0.415 16 V N 4.327 124.253 119.914 0.021 0.000 2.604 16 V HA 0.607 4.729 4.120 0.002 0.000 0.305 16 V C -0.623 175.548 176.094 0.127 0.000 1.043 16 V CA -0.607 61.768 62.300 0.124 0.000 0.888 16 V CB 1.828 33.804 31.823 0.256 0.000 0.995 16 V HN 0.803 nan 8.190 nan 0.000 0.429 17 E N 4.028 124.318 120.200 0.149 0.000 2.256 17 E HA 0.651 5.002 4.350 0.002 0.000 0.268 17 E C -1.405 175.297 176.600 0.170 0.000 0.877 17 E CA -0.672 55.810 56.400 0.137 0.000 0.757 17 E CB 3.194 32.944 29.700 0.082 0.000 1.183 17 E HN 0.553 nan 8.360 nan 0.000 0.418 18 L N 2.430 123.768 121.223 0.191 0.000 2.409 18 L HA 0.490 4.832 4.340 0.002 0.000 0.272 18 L C -1.603 175.275 176.870 0.013 0.000 0.980 18 L CA -0.657 54.273 54.840 0.151 0.000 0.826 18 L CB 1.575 43.823 42.059 0.315 0.000 1.268 18 L HN 0.404 nan 8.230 nan 0.000 0.407 19 D N 3.849 124.198 120.400 -0.084 0.000 2.256 19 D HA 0.638 5.280 4.640 0.002 0.000 0.240 19 D C -0.243 175.832 176.300 -0.375 0.000 1.062 19 D CA 0.061 53.943 54.000 -0.197 0.000 0.832 19 D CB 2.190 42.919 40.800 -0.119 0.000 1.135 19 D HN 0.740 nan 8.370 nan 0.000 0.484 20 G N 0.677 109.017 108.800 -0.766 0.000 2.533 20 G HA2 0.505 4.467 3.960 0.002 0.000 0.304 20 G HA3 0.505 4.467 3.960 0.002 0.000 0.304 20 G C -1.424 173.025 174.900 -0.752 0.000 1.263 20 G CA -0.482 44.023 45.100 -0.992 0.000 0.964 20 G HN 0.297 nan 8.290 nan 0.000 0.479 21 D N 0.112 120.308 120.400 -0.341 0.000 2.613 21 D HA 0.357 4.998 4.640 0.002 0.000 0.230 21 D C -1.366 174.960 176.300 0.044 0.000 1.365 21 D CA -0.217 53.735 54.000 -0.080 0.000 0.976 21 D CB 1.886 42.640 40.800 -0.077 0.000 1.415 21 D HN 0.189 nan 8.370 nan 0.000 0.589 22 V N 4.538 124.550 119.914 0.164 0.000 2.376 22 V HA 0.333 4.454 4.120 0.002 0.000 0.287 22 V C 0.271 176.411 176.094 0.077 0.000 1.015 22 V CA -0.770 61.618 62.300 0.146 0.000 0.834 22 V CB 1.135 33.012 31.823 0.090 0.000 1.001 22 V HN 0.679 nan 8.190 nan 0.000 0.428 23 N N 4.153 122.892 118.700 0.066 0.000 2.735 23 N HA -0.208 4.533 4.740 0.002 0.000 0.248 23 N C 1.162 176.485 175.510 -0.312 0.000 1.083 23 N CA 1.880 54.892 53.050 -0.064 0.000 0.703 23 N CB -1.063 37.411 38.487 -0.022 0.000 1.005 23 N HN 1.418 nan 8.380 nan 0.000 0.550 24 G N -1.747 106.946 108.800 -0.179 0.000 2.320 24 G HA2 -0.346 3.615 3.960 0.002 0.000 0.242 24 G HA3 -0.346 3.615 3.960 0.002 0.000 0.242 24 G C -0.206 174.615 174.900 -0.133 0.000 1.033 24 G CA 0.326 45.319 45.100 -0.178 0.000 0.620 24 G HN 0.629 nan 8.290 nan 0.000 0.517 25 H N 2.089 121.199 119.070 0.066 0.000 3.017 25 H HA 0.380 4.937 4.556 0.003 0.000 0.276 25 H C 0.736 176.166 175.328 0.170 0.000 1.062 25 H CA 0.426 56.527 56.048 0.089 0.000 1.486 25 H CB 0.402 30.197 29.762 0.055 0.000 1.507 25 H HN 0.387 nan 8.280 nan 0.000 0.508 26 K N 3.524 124.061 120.400 0.228 0.000 2.118 26 K HA 0.452 4.773 4.320 0.002 0.000 0.267 26 K C -0.305 176.451 176.600 0.260 0.000 0.991 26 K CA -0.453 55.919 56.287 0.141 0.000 0.916 26 K CB 1.218 33.744 32.500 0.043 0.000 1.041 26 K HN 0.494 nan 8.250 nan 0.000 0.455 27 F N -2.049 117.898 119.950 -0.004 0.000 2.807 27 F HA 0.460 4.989 4.527 0.004 0.000 0.316 27 F C -1.238 174.566 175.800 0.008 0.000 1.162 27 F CA -1.090 56.908 58.000 -0.004 0.000 0.910 27 F CB 0.901 39.881 39.000 -0.034 0.000 1.314 27 F HN 0.468 nan 8.300 nan 0.000 0.454 28 S N 0.490 116.285 115.700 0.158 0.000 2.618 28 S HA 0.944 5.415 4.470 0.002 0.000 0.277 28 S C -1.855 172.908 174.600 0.272 0.000 1.138 28 S CA -0.779 57.469 58.200 0.080 0.000 0.844 28 S CB 1.844 65.064 63.200 0.033 0.000 1.127 28 S HN 1.102 nan 8.310 nan 0.000 0.474 29 V N 0.822 120.899 119.914 0.271 0.000 2.888 29 V HA 0.814 4.935 4.120 0.002 0.000 0.309 29 V C -0.554 175.689 176.094 0.249 0.000 1.114 29 V CA -0.577 61.931 62.300 0.347 0.000 0.940 29 V CB 2.022 34.170 31.823 0.542 0.000 1.021 29 V HN 1.045 nan 8.190 nan 0.000 0.426 30 S N 1.629 117.448 115.700 0.199 0.000 2.513 30 S HA 0.912 5.383 4.470 0.002 0.000 0.299 30 S C -0.249 174.384 174.600 0.055 0.000 1.087 30 S CA 0.133 58.400 58.200 0.112 0.000 1.012 30 S CB 1.701 64.941 63.200 0.066 0.000 1.044 30 S HN 1.326 nan 8.310 nan 0.000 0.485 31 G N 2.033 110.811 108.800 -0.036 0.000 2.612 31 G HA2 0.709 4.670 3.960 0.002 0.000 0.298 31 G HA3 0.709 4.670 3.960 0.002 0.000 0.298 31 G C -1.647 173.071 174.900 -0.303 0.000 1.336 31 G CA -0.814 44.084 45.100 -0.336 0.000 0.953 31 G HN 0.816 nan 8.290 nan 0.000 0.482 32 E N -0.339 119.622 120.200 -0.399 0.000 2.390 32 E HA 0.795 5.146 4.350 0.002 0.000 0.277 32 E C -0.143 176.268 176.600 -0.315 0.000 0.939 32 E CA -0.783 55.454 56.400 -0.272 0.000 0.769 32 E CB 2.122 31.715 29.700 -0.178 0.000 1.251 32 E HN 1.333 nan 8.360 nan 0.000 0.450 33 G N 1.042 109.697 108.800 -0.242 0.000 2.441 33 G HA2 0.380 4.341 3.960 0.002 0.000 0.225 33 G HA3 0.380 4.341 3.960 0.002 0.000 0.225 33 G C -1.663 173.114 174.900 -0.205 0.000 1.200 33 G CA -0.129 44.829 45.100 -0.236 0.000 0.947 33 G HN 0.876 nan 8.290 nan 0.000 0.484 34 E N -1.328 118.729 120.200 -0.238 0.000 2.407 34 E HA 0.603 4.955 4.350 0.002 0.000 0.279 34 E C -0.603 175.764 176.600 -0.389 0.000 1.012 34 E CA -0.851 55.401 56.400 -0.246 0.000 0.800 34 E CB 1.744 31.360 29.700 -0.141 0.000 1.276 34 E HN 1.255 nan 8.360 nan 0.000 0.452 35 G N 0.470 108.951 108.800 -0.532 0.000 2.542 35 G HA2 0.477 4.438 3.960 0.002 0.000 0.311 35 G HA3 0.477 4.438 3.960 0.002 0.000 0.311 35 G C -1.525 173.324 174.900 -0.085 0.000 1.298 35 G CA -0.466 44.160 45.100 -0.789 0.000 0.973 35 G HN 0.437 nan 8.290 nan 0.000 0.487 36 D N 1.360 121.823 120.400 0.106 0.000 2.378 36 D HA 0.430 5.071 4.640 0.002 0.000 0.265 36 D C 1.144 177.652 176.300 0.347 0.000 1.229 36 D CA -0.185 53.983 54.000 0.279 0.000 0.914 36 D CB 1.268 42.226 40.800 0.264 0.000 1.140 36 D HN 0.359 nan 8.370 nan 0.000 0.516 37 A N 2.135 125.222 122.820 0.446 0.000 2.070 37 A HA -0.106 4.215 4.320 0.002 0.000 0.220 37 A C 1.978 179.650 177.584 0.147 0.000 1.159 37 A CA 1.372 53.601 52.037 0.320 0.000 0.656 37 A CB -0.287 18.876 19.000 0.272 0.000 0.800 37 A HN 0.514 nan 8.150 nan 0.000 0.453 38 T N -1.206 113.383 114.554 0.059 0.000 2.803 38 T HA -0.159 4.192 4.350 0.002 0.000 0.269 38 T C 0.966 175.447 174.700 -0.365 0.000 1.052 38 T CA 1.772 63.753 62.100 -0.199 0.000 1.136 38 T CB -0.382 68.276 68.868 -0.348 0.000 0.864 38 T HN 0.685 nan 8.240 nan 0.000 0.467 39 Y N -0.299 120.092 120.300 0.151 0.000 2.531 39 Y HA 0.444 4.995 4.550 0.002 0.000 0.249 39 Y C 1.692 177.731 175.900 0.232 0.000 1.168 39 Y CA -0.625 57.582 58.100 0.179 0.000 1.226 39 Y CB 0.029 38.618 38.460 0.214 0.000 1.177 39 Y HN 0.207 nan 8.280 nan 0.000 0.527 40 G N 1.433 110.389 108.800 0.261 0.000 2.225 40 G HA2 -0.355 3.606 3.960 0.002 0.000 0.267 40 G HA3 -0.355 3.606 3.960 0.002 0.000 0.267 40 G C 0.174 175.166 174.900 0.154 0.000 1.024 40 G CA 0.499 45.719 45.100 0.200 0.000 0.784 40 G HN 0.370 nan 8.290 nan 0.000 0.507 41 K N -0.206 120.261 120.400 0.112 0.000 2.206 41 K HA 0.735 5.056 4.320 0.002 0.000 0.264 41 K C -0.097 176.353 176.600 -0.249 0.000 0.967 41 K CA -0.924 55.221 56.287 -0.238 0.000 0.844 41 K CB 0.647 33.050 32.500 -0.162 0.000 1.099 41 K HN 0.157 nan 8.250 nan 0.000 0.441 42 L N 3.335 124.342 121.223 -0.359 0.000 2.362 42 L HA 0.456 4.797 4.340 0.002 0.000 0.275 42 L C -0.615 176.081 176.870 -0.290 0.000 0.998 42 L CA -0.836 53.816 54.840 -0.313 0.000 0.820 42 L CB 2.274 44.212 42.059 -0.201 0.000 1.270 42 L HN 0.783 nan 8.230 nan 0.000 0.415 43 T N 1.518 115.915 114.554 -0.261 0.000 2.890 43 T HA 0.787 5.138 4.350 0.002 0.000 0.295 43 T C -0.737 173.823 174.700 -0.234 0.000 0.993 43 T CA -0.621 61.351 62.100 -0.213 0.000 0.979 43 T CB 1.139 69.898 68.868 -0.181 0.000 0.967 43 T HN 0.319 nan 8.240 nan 0.000 0.441 44 L N 1.801 122.878 121.223 -0.243 0.000 2.393 44 L HA 0.712 5.053 4.340 0.002 0.000 0.260 44 L C -0.557 176.011 176.870 -0.503 0.000 1.002 44 L CA -1.062 53.520 54.840 -0.430 0.000 0.818 44 L CB 2.834 44.562 42.059 -0.551 0.000 1.369 44 L HN 0.629 nan 8.230 nan 0.000 0.412 45 K N 1.473 121.477 120.400 -0.659 0.000 2.397 45 K HA 0.666 4.987 4.320 0.002 0.000 0.253 45 K C -1.869 174.280 176.600 -0.753 0.000 0.932 45 K CA -0.411 55.572 56.287 -0.507 0.000 0.795 45 K CB 1.362 33.705 32.500 -0.262 0.000 1.159 45 K HN 0.340 nan 8.250 nan 0.000 0.424 46 F N 4.644 124.443 119.950 -0.252 0.000 2.495 46 F HA 0.529 5.057 4.527 0.002 0.000 0.327 46 F C -0.083 175.621 175.800 -0.160 0.000 1.103 46 F CA -0.826 57.007 58.000 -0.279 0.000 0.949 46 F CB 1.466 40.191 39.000 -0.459 0.000 1.142 46 F HN 0.203 nan 8.300 nan 0.000 0.457 47 I N 3.305 123.988 120.570 0.188 0.000 2.466 47 I HA 0.303 4.474 4.170 0.002 0.000 0.289 47 I C -0.592 175.752 176.117 0.378 0.000 1.026 47 I CA -1.145 60.303 61.300 0.247 0.000 1.078 47 I CB 2.041 40.104 38.000 0.104 0.000 1.249 47 I HN 0.318 nan 8.210 nan 0.000 0.429 48 V N 5.826 126.037 119.914 0.495 0.000 2.740 48 V HA 0.003 4.125 4.120 0.002 0.000 0.303 48 V C 1.368 177.604 176.094 0.236 0.000 1.054 48 V CA 0.769 63.295 62.300 0.377 0.000 1.106 48 V CB 1.582 33.575 31.823 0.284 0.000 0.957 48 V HN 0.964 nan 8.190 nan 0.000 0.486 49 T N 3.999 118.674 114.554 0.202 0.000 2.720 49 T HA -0.071 4.280 4.350 0.002 0.000 0.268 49 T C 0.691 175.456 174.700 0.108 0.000 1.037 49 T CA 2.027 64.208 62.100 0.136 0.000 1.144 49 T CB -0.165 68.775 68.868 0.119 0.000 0.864 49 T HN 0.861 nan 8.240 nan 0.000 0.444 50 T N -1.732 112.889 114.554 0.111 0.000 2.830 50 T HA 0.494 4.845 4.350 0.002 0.000 0.322 50 T C 0.114 174.857 174.700 0.071 0.000 1.501 50 T CA 0.403 62.551 62.100 0.081 0.000 1.036 50 T CB 1.158 70.063 68.868 0.062 0.000 1.379 50 T HN 0.561 nan 8.240 nan 0.000 0.493 51 G N 3.015 111.845 108.800 0.050 0.000 2.574 51 G HA2 -0.189 3.773 3.960 0.002 0.000 0.286 51 G HA3 -0.189 3.773 3.960 0.002 0.000 0.286 51 G C -0.403 174.508 174.900 0.018 0.000 1.212 51 G CA 0.649 45.765 45.100 0.026 0.000 0.979 51 G HN 0.878 nan 8.290 nan 0.000 0.557 52 K N -0.446 119.936 120.400 -0.030 0.000 2.270 52 K HA 0.641 4.962 4.320 0.002 0.000 0.255 52 K C -0.261 176.238 176.600 -0.169 0.000 0.936 52 K CA -1.018 55.222 56.287 -0.079 0.000 0.809 52 K CB 1.547 33.976 32.500 -0.118 0.000 1.131 52 K HN 0.610 nan 8.250 nan 0.000 0.427 53 L N 6.479 127.543 121.223 -0.266 0.000 2.455 53 L HA 0.186 4.527 4.340 0.002 0.000 0.272 53 L C -1.789 174.798 176.870 -0.470 0.000 1.174 53 L CA -1.046 53.468 54.840 -0.544 0.000 0.869 53 L CB 0.857 42.377 42.059 -0.898 0.000 1.130 53 L HN 0.638 nan 8.230 nan 0.000 0.474 54 P HA -0.019 nan 4.420 nan 0.000 0.233 54 P C -0.320 176.717 177.300 -0.438 0.000 1.167 54 P CA 0.642 63.492 63.100 -0.416 0.000 0.770 54 P CB -0.038 31.421 31.700 -0.401 0.000 0.837 55 V N -5.713 113.867 119.914 -0.557 0.000 3.074 55 V HA 0.719 4.840 4.120 0.002 0.000 0.314 55 V C -3.169 172.677 176.094 -0.413 0.000 1.117 55 V CA -3.389 58.569 62.300 -0.571 0.000 1.014 55 V CB 1.438 32.965 31.823 -0.493 0.000 1.057 55 V HN -0.357 nan 8.190 nan 0.000 0.438 56 P HA 0.228 nan 4.420 nan 0.000 0.271 56 P C -0.154 177.115 177.300 -0.050 0.000 1.216 56 P CA 0.167 63.216 63.100 -0.085 0.000 0.771 56 P CB 0.455 32.115 31.700 -0.067 0.000 0.864 57 W N 4.463 125.835 121.300 0.119 0.000 2.305 57 W HA -0.165 4.497 4.660 0.003 0.000 0.308 57 W C -0.649 175.968 176.519 0.163 0.000 1.226 57 W CA 1.496 58.945 57.345 0.173 0.000 1.253 57 W CB -2.438 27.208 29.460 0.310 0.000 1.146 57 W HN 0.551 nan 8.180 nan 0.000 0.507 58 P HA -0.204 nan 4.420 nan 0.000 0.219 58 P C 1.583 179.098 177.300 0.359 0.000 1.146 58 P CA 2.790 66.124 63.100 0.390 0.000 0.808 58 P CB -0.570 31.334 31.700 0.339 0.000 0.779 59 T N -3.810 110.814 114.554 0.116 0.000 3.051 59 T HA -0.021 4.330 4.350 0.002 0.000 0.269 59 T C 1.366 176.281 174.700 0.358 0.000 1.127 59 T CA 0.825 63.055 62.100 0.217 0.000 1.107 59 T CB -0.938 67.970 68.868 0.068 0.000 0.898 59 T HN 0.088 nan 8.240 nan 0.000 0.517 60 L N 0.158 121.455 121.223 0.123 0.000 2.693 60 L HA 0.297 4.638 4.340 0.002 0.000 0.235 60 L C 2.341 179.039 176.870 -0.287 0.000 1.127 60 L CA -0.200 54.496 54.840 -0.240 0.000 0.914 60 L CB 0.041 41.676 42.059 -0.708 0.000 1.193 60 L HN 0.083 nan 8.230 nan 0.000 0.502 61 V N 0.666 120.616 119.914 0.060 0.000 2.282 61 V HA -0.329 3.792 4.120 0.002 0.000 0.249 61 V C 2.776 178.906 176.094 0.059 0.000 1.057 61 V CA 2.828 65.146 62.300 0.030 0.000 1.032 61 V CB -0.897 30.794 31.823 -0.220 0.000 0.645 61 V HN 0.685 nan 8.190 nan 0.000 0.447 62 T N -3.349 111.312 114.554 0.179 0.000 2.915 62 T HA -0.183 4.168 4.350 0.002 0.000 0.269 62 T C 1.727 176.542 174.700 0.191 0.000 1.071 62 T CA 1.862 64.085 62.100 0.206 0.000 1.132 62 T CB -0.578 68.516 68.868 0.377 0.000 0.878 62 T HN 0.467 nan 8.240 nan 0.000 0.479 63 T N 1.153 115.765 114.554 0.097 0.000 2.812 63 T HA 0.224 4.575 4.350 0.002 0.000 0.264 63 T C 0.680 175.435 174.700 0.091 0.000 1.042 63 T CA 0.428 62.550 62.100 0.037 0.000 1.140 63 T CB -0.444 68.345 68.868 -0.131 0.000 0.870 63 T HN 0.428 nan 8.240 nan 0.000 0.445 69 Q N -0.193 119.616 119.800 0.016 0.000 2.439 69 Q HA -0.153 4.189 4.340 0.002 0.000 0.211 69 Q C 2.040 177.806 176.000 -0.389 0.000 0.978 69 Q CA 1.706 57.275 55.803 -0.390 0.000 0.897 69 Q CB -0.062 27.993 28.738 -1.139 0.000 0.956 69 Q HN 0.914 nan 8.270 nan 0.000 0.483 70 C N -1.324 117.890 119.300 -0.144 0.000 2.449 70 C HA 0.013 4.474 4.460 0.002 0.000 0.283 70 C C 1.558 176.160 174.990 -0.646 0.000 1.453 70 C CA -0.332 58.485 59.018 -0.336 0.000 1.779 70 C CB -1.401 26.103 27.740 -0.393 0.000 1.779 70 C HN 0.234 nan 8.230 nan 0.000 0.546 71 F N 1.823 121.727 119.950 -0.076 0.000 2.732 71 F HA 0.465 4.993 4.527 0.002 0.000 0.303 71 F C 1.715 177.500 175.800 -0.024 0.000 1.110 71 F CA -0.019 57.973 58.000 -0.013 0.000 1.355 71 F CB -0.614 38.423 39.000 0.062 0.000 1.081 71 F HN 0.179 nan 8.300 nan 0.000 0.565 72 A N 1.064 123.915 122.820 0.053 0.000 2.483 72 A HA 0.192 4.513 4.320 0.002 0.000 0.238 72 A C 0.719 178.357 177.584 0.090 0.000 1.070 72 A CA -0.383 51.668 52.037 0.022 0.000 0.770 72 A CB 0.110 19.122 19.000 0.019 0.000 1.008 72 A HN 0.381 nan 8.150 nan 0.000 0.497 73 R N 1.791 122.304 120.500 0.021 0.000 2.220 73 R HA 0.308 4.649 4.340 0.002 0.000 0.340 73 R C -1.661 174.613 176.300 -0.042 0.000 1.076 73 R CA -0.098 56.024 56.100 0.037 0.000 0.920 73 R CB 0.040 30.360 30.300 0.034 0.000 1.062 73 R HN 0.671 nan 8.270 nan 0.000 0.469 74 Y N 6.184 126.463 120.300 -0.035 0.000 2.350 74 Y HA 0.292 4.844 4.550 0.002 0.000 0.340 74 Y C -1.723 174.131 175.900 -0.076 0.000 1.006 74 Y CA -2.220 55.844 58.100 -0.059 0.000 1.166 74 Y CB 1.222 39.640 38.460 -0.070 0.000 1.168 74 Y HN 0.603 nan 8.280 nan 0.000 0.502 75 P HA -0.033 nan 4.420 nan 0.000 0.270 75 P C 0.238 177.515 177.300 -0.038 0.000 1.227 75 P CA 0.086 63.167 63.100 -0.032 0.000 0.788 75 P CB 0.852 32.538 31.700 -0.024 0.000 0.926 76 D N -0.468 119.943 120.400 0.019 0.000 2.309 76 D HA -0.156 4.485 4.640 0.002 0.000 0.212 76 D C 1.368 177.683 176.300 0.024 0.000 0.968 76 D CA 1.227 55.237 54.000 0.016 0.000 0.882 76 D CB -0.316 40.493 40.800 0.015 0.000 0.918 76 D HN 0.560 nan 8.370 nan 0.000 0.503 77 H N -1.636 117.384 119.070 -0.085 0.000 2.551 77 H HA 0.264 4.821 4.556 0.002 0.000 0.271 77 H C 0.930 176.289 175.328 0.051 0.000 0.984 77 H CA 0.012 56.025 56.048 -0.058 0.000 1.164 77 H CB -0.168 29.496 29.762 -0.164 0.000 1.437 77 H HN 0.140 nan 8.280 nan 0.000 0.550 78 M N 0.681 120.111 119.600 -0.284 0.000 2.502 78 M HA 0.177 4.659 4.480 0.002 0.000 0.351 78 M C 0.899 177.243 176.300 0.073 0.000 1.118 78 M CA -0.244 55.025 55.300 -0.050 0.000 0.952 78 M CB 0.818 33.310 32.600 -0.180 0.000 1.424 78 M HN -0.110 nan 8.290 nan 0.000 0.529 79 K N 1.011 121.398 120.400 -0.021 0.000 2.209 79 K HA -0.099 4.222 4.320 0.002 0.000 0.204 79 K C 1.727 178.206 176.600 -0.200 0.000 1.048 79 K CA 1.107 57.342 56.287 -0.087 0.000 0.940 79 K CB -0.343 32.114 32.500 -0.071 0.000 0.729 79 K HN 0.423 nan 8.250 nan 0.000 0.451 80 R N 0.780 121.128 120.500 -0.254 0.000 2.316 80 R HA -0.068 4.273 4.340 0.002 0.000 0.202 80 R C 0.730 176.688 176.300 -0.571 0.000 1.029 80 R CA 0.755 56.619 56.100 -0.394 0.000 1.018 80 R CB 0.058 30.111 30.300 -0.412 0.000 0.888 80 R HN 0.275 nan 8.270 nan 0.000 0.471 81 H N -0.901 118.046 119.070 -0.204 0.000 2.594 81 H HA 0.077 4.635 4.556 0.002 0.000 0.279 81 H C -0.510 174.573 175.328 -0.409 0.000 1.042 81 H CA -0.182 55.728 56.048 -0.230 0.000 1.177 81 H CB 0.427 30.041 29.762 -0.246 0.000 1.524 81 H HN 0.134 nan 8.280 nan 0.000 0.537 82 D N 0.913 120.959 120.400 -0.590 0.000 2.468 82 D HA -0.048 4.593 4.640 0.002 0.000 0.218 82 D C 0.955 177.005 176.300 -0.417 0.000 1.155 82 D CA -0.525 52.941 54.000 -0.890 0.000 0.924 82 D CB -0.247 39.919 40.800 -1.058 0.000 1.029 82 D HN 0.068 nan 8.370 nan 0.000 0.515 83 F N 3.637 123.292 119.950 -0.493 0.000 2.134 83 F HA -0.124 4.403 4.527 0.001 0.000 0.299 83 F C 1.246 176.767 175.800 -0.465 0.000 1.097 83 F CA 1.357 59.050 58.000 -0.510 0.000 1.264 83 F CB -0.258 38.315 39.000 -0.713 0.000 1.001 83 F HN 0.242 nan 8.300 nan 0.000 0.479 84 F N 1.123 120.941 119.950 -0.220 0.000 2.069 84 F HA -0.198 4.330 4.527 0.001 0.000 0.298 84 F C 2.398 178.052 175.800 -0.243 0.000 1.113 84 F CA 1.922 59.766 58.000 -0.261 0.000 1.214 84 F CB -0.957 38.005 39.000 -0.063 0.000 0.978 84 F HN -0.142 nan 8.300 nan 0.000 0.474 85 K N 0.239 120.533 120.400 -0.177 0.000 2.155 85 K HA -0.101 4.221 4.320 0.002 0.000 0.203 85 K C 2.244 178.785 176.600 -0.099 0.000 1.052 85 K CA 1.367 57.512 56.287 -0.236 0.000 0.948 85 K CB -0.404 31.850 32.500 -0.410 0.000 0.728 85 K HN 0.315 nan 8.250 nan 0.000 0.448 86 S N 0.982 116.544 115.700 -0.230 0.000 2.442 86 S HA -0.098 4.373 4.470 0.002 0.000 0.236 86 S C 2.081 176.564 174.600 -0.196 0.000 1.007 86 S CA 0.966 59.042 58.200 -0.207 0.000 0.965 86 S CB -0.157 62.891 63.200 -0.253 0.000 0.773 86 S HN 0.273 nan 8.310 nan 0.000 0.504 87 A N 0.451 123.107 122.820 -0.274 0.000 2.206 87 A HA 0.429 4.750 4.320 0.002 0.000 0.211 87 A C 0.893 178.483 177.584 0.011 0.000 1.158 87 A CA 0.183 52.118 52.037 -0.170 0.000 0.761 87 A CB -0.399 18.461 19.000 -0.232 0.000 0.801 87 A HN 0.488 nan 8.150 nan 0.000 0.473 88 M N 0.101 119.756 119.600 0.092 0.000 2.255 88 M HA 0.259 4.741 4.480 0.002 0.000 0.336 88 M C -1.510 174.824 176.300 0.057 0.000 1.135 88 M CA -2.719 52.694 55.300 0.189 0.000 1.145 88 M CB 0.822 33.685 32.600 0.439 0.000 1.473 88 M HN -0.046 nan 8.290 nan 0.000 0.462 89 P HA -0.035 nan 4.420 nan 0.000 0.231 89 P C 0.301 177.688 177.300 0.144 0.000 1.168 89 P CA 1.012 64.177 63.100 0.108 0.000 0.779 89 P CB 0.195 31.856 31.700 -0.064 0.000 0.844 90 E N 0.248 120.492 120.200 0.073 0.000 2.160 90 E HA 0.050 4.402 4.350 0.002 0.000 0.195 90 E C 1.251 177.885 176.600 0.057 0.000 0.991 90 E CA 0.857 57.293 56.400 0.059 0.000 0.810 90 E CB -0.448 29.276 29.700 0.040 0.000 0.742 90 E HN 0.286 nan 8.360 nan 0.000 0.466 91 G N 0.154 108.991 108.800 0.062 0.000 2.627 91 G HA2 -0.203 3.758 3.960 0.002 0.000 0.214 91 G HA3 -0.203 3.758 3.960 0.002 0.000 0.214 91 G C -0.972 173.972 174.900 0.073 0.000 1.331 91 G CA -0.339 44.759 45.100 -0.003 0.000 0.891 91 G HN 0.268 nan 8.290 nan 0.000 0.539 92 Y N -3.339 117.030 120.300 0.116 0.000 2.625 92 Y HA 0.760 5.311 4.550 0.002 0.000 0.338 92 Y C -0.247 175.756 175.900 0.172 0.000 1.123 92 Y CA -1.544 56.654 58.100 0.164 0.000 1.046 92 Y CB 1.044 39.659 38.460 0.259 0.000 1.299 92 Y HN 0.792 nan 8.280 nan 0.000 0.464 93 V N 2.583 122.736 119.914 0.398 0.000 2.439 93 V HA 0.389 4.510 4.120 0.002 0.000 0.282 93 V C -0.526 175.807 176.094 0.400 0.000 1.039 93 V CA -0.529 61.947 62.300 0.294 0.000 0.913 93 V CB 1.248 33.187 31.823 0.193 0.000 0.983 93 V HN 0.833 nan 8.190 nan 0.000 0.460 94 Q N 3.680 123.702 119.800 0.369 0.000 2.333 94 Q HA 0.504 4.845 4.340 0.002 0.000 0.268 94 Q C -0.892 175.243 176.000 0.225 0.000 1.007 94 Q CA -0.467 55.544 55.803 0.346 0.000 0.810 94 Q CB 1.573 30.569 28.738 0.431 0.000 1.264 94 Q HN 0.802 nan 8.270 nan 0.000 0.452 95 E N 3.262 123.570 120.200 0.181 0.000 2.199 95 E HA 0.557 4.909 4.350 0.002 0.000 0.269 95 E C -1.022 175.655 176.600 0.128 0.000 0.899 95 E CA -0.781 55.698 56.400 0.132 0.000 0.772 95 E CB 1.969 31.732 29.700 0.104 0.000 1.155 95 E HN 0.446 nan 8.360 nan 0.000 0.408 96 R N 1.041 121.601 120.500 0.099 0.000 2.774 96 R HA 0.536 4.878 4.340 0.002 0.000 0.272 96 R C -1.090 175.214 176.300 0.007 0.000 1.000 96 R CA -0.863 55.284 56.100 0.078 0.000 0.906 96 R CB 2.450 32.801 30.300 0.086 0.000 1.227 96 R HN 0.384 nan 8.270 nan 0.000 0.468 97 T N 2.271 116.805 114.554 -0.033 0.000 2.812 97 T HA 0.527 4.878 4.350 0.002 0.000 0.282 97 T C -0.268 174.233 174.700 -0.331 0.000 0.990 97 T CA -0.498 61.467 62.100 -0.224 0.000 0.960 97 T CB 1.028 69.710 68.868 -0.311 0.000 0.948 97 T HN 0.311 nan 8.240 nan 0.000 0.438 98 I N 3.649 123.927 120.570 -0.488 0.000 2.382 98 I HA 0.404 4.576 4.170 0.002 0.000 0.285 98 I C -0.996 174.718 176.117 -0.672 0.000 1.007 98 I CA -0.730 60.177 61.300 -0.654 0.000 1.142 98 I CB 1.069 38.615 38.000 -0.757 0.000 1.289 98 I HN 0.541 nan 8.210 nan 0.000 0.453 99 F N 5.939 125.674 119.950 -0.358 0.000 2.391 99 F HA 0.412 4.941 4.527 0.002 0.000 0.359 99 F C -0.076 175.509 175.800 -0.358 0.000 1.122 99 F CA -0.481 57.369 58.000 -0.249 0.000 1.120 99 F CB 0.634 39.575 39.000 -0.098 0.000 1.142 99 F HN 0.227 nan 8.300 nan 0.000 0.483 100 F N 2.836 122.780 119.950 -0.011 0.000 2.424 100 F HA 0.278 4.806 4.527 0.001 0.000 0.356 100 F C 0.616 176.414 175.800 -0.003 0.000 1.110 100 F CA -0.960 57.036 58.000 -0.007 0.000 1.161 100 F CB 0.733 39.730 39.000 -0.006 0.000 1.115 100 F HN 0.279 nan 8.300 nan 0.000 0.507 101 K N 3.725 124.205 120.400 0.133 0.000 2.504 101 K HA -0.073 4.248 4.320 0.002 0.000 0.278 101 K C 0.302 176.942 176.600 0.067 0.000 1.025 101 K CA 0.666 56.996 56.287 0.070 0.000 1.093 101 K CB -0.123 32.404 32.500 0.045 0.000 0.873 101 K HN 0.662 nan 8.250 nan 0.000 0.483 102 D N 1.600 122.015 120.400 0.026 0.000 3.059 102 D HA -0.224 4.417 4.640 0.002 0.000 0.220 102 D C -0.291 176.009 176.300 -0.000 0.000 1.169 102 D CA 1.436 55.442 54.000 0.009 0.000 0.902 102 D CB -0.578 40.231 40.800 0.015 0.000 1.116 102 D HN 0.711 nan 8.370 nan 0.000 0.417 103 D N -1.873 118.520 120.400 -0.011 0.000 3.009 103 D HA 0.544 5.185 4.640 0.002 0.000 0.318 103 D C 0.684 176.803 176.300 -0.301 0.000 1.273 103 D CA 0.271 54.214 54.000 -0.096 0.000 1.001 103 D CB 0.648 41.446 40.800 -0.003 0.000 1.411 103 D HN -0.006 nan 8.370 nan 0.000 0.577 104 G N -0.745 107.526 108.800 -0.882 0.000 2.553 104 G HA2 0.465 4.426 3.960 0.002 0.000 0.278 104 G HA3 0.465 4.426 3.960 0.002 0.000 0.278 104 G C -0.417 173.932 174.900 -0.919 0.000 1.349 104 G CA -0.181 44.078 45.100 -1.401 0.000 1.037 104 G HN 0.664 nan 8.290 nan 0.000 0.508 105 N N -2.992 115.347 118.700 -0.602 0.000 2.284 105 N HA 0.481 5.222 4.740 0.002 0.000 0.289 105 N C -1.849 173.807 175.510 0.244 0.000 1.179 105 N CA -0.840 52.135 53.050 -0.124 0.000 0.774 105 N CB 1.606 39.906 38.487 -0.311 0.000 1.548 105 N HN 0.327 nan 8.380 nan 0.000 0.473 106 Y N 0.024 120.422 120.300 0.164 0.000 2.387 106 Y HA 0.525 5.077 4.550 0.002 0.000 0.336 106 Y C -0.021 175.839 175.900 -0.067 0.000 1.067 106 Y CA -1.022 57.154 58.100 0.126 0.000 1.114 106 Y CB 1.737 40.287 38.460 0.150 0.000 1.208 106 Y HN 0.410 nan 8.280 nan 0.000 0.458 107 K N 1.905 122.378 120.400 0.121 0.000 2.376 107 K HA 0.564 4.886 4.320 0.002 0.000 0.257 107 K C -0.766 175.849 176.600 0.025 0.000 0.939 107 K CA -0.646 55.652 56.287 0.018 0.000 0.809 107 K CB 1.949 34.447 32.500 -0.004 0.000 1.121 107 K HN 0.787 nan 8.250 nan 0.000 0.425 108 T N -0.084 114.486 114.554 0.027 0.000 2.900 108 T HA 0.537 4.888 4.350 0.002 0.000 0.295 108 T C -0.682 174.048 174.700 0.050 0.000 1.044 108 T CA -1.023 61.093 62.100 0.027 0.000 0.995 108 T CB 2.104 70.994 68.868 0.036 0.000 1.072 108 T HN 0.579 nan 8.240 nan 0.000 0.473 109 R N 1.072 121.601 120.500 0.049 0.000 2.538 109 R HA 0.719 5.060 4.340 0.002 0.000 0.292 109 R C -1.595 174.753 176.300 0.080 0.000 1.008 109 R CA -0.619 55.523 56.100 0.071 0.000 0.896 109 R CB 1.548 31.881 30.300 0.054 0.000 1.187 109 R HN 1.032 nan 8.270 nan 0.000 0.440 110 A N 3.620 126.508 122.820 0.114 0.000 2.435 110 A HA 0.517 4.838 4.320 0.002 0.000 0.304 110 A C -1.295 176.355 177.584 0.111 0.000 1.064 110 A CA -0.766 51.340 52.037 0.115 0.000 0.727 110 A CB 1.792 20.881 19.000 0.149 0.000 1.284 110 A HN 0.779 nan 8.150 nan 0.000 0.415 111 E N 0.752 120.992 120.200 0.067 0.000 2.145 111 E HA 0.505 4.857 4.350 0.002 0.000 0.270 111 E C -1.350 175.224 176.600 -0.044 0.000 0.906 111 E CA -0.644 55.770 56.400 0.023 0.000 0.761 111 E CB 2.199 31.913 29.700 0.023 0.000 1.116 111 E HN 0.344 nan 8.360 nan 0.000 0.408 112 V N 4.765 124.562 119.914 -0.195 0.000 2.357 112 V HA 0.443 4.564 4.120 0.002 0.000 0.284 112 V C -0.164 175.735 176.094 -0.324 0.000 1.018 112 V CA -0.494 61.621 62.300 -0.309 0.000 0.841 112 V CB 0.769 32.245 31.823 -0.577 0.000 0.991 112 V HN 0.684 nan 8.190 nan 0.000 0.437 113 K N 3.382 123.675 120.400 -0.180 0.000 2.642 113 K HA 0.551 4.872 4.320 0.002 0.000 0.290 113 K C -1.665 174.881 176.600 -0.090 0.000 1.006 113 K CA -0.926 55.312 56.287 -0.082 0.000 0.869 113 K CB 1.374 33.863 32.500 -0.018 0.000 1.499 113 K HN 0.199 nan 8.250 nan 0.000 0.403 114 F N 1.435 121.368 119.950 -0.028 0.000 2.399 114 F HA 0.267 4.795 4.527 0.002 0.000 0.342 114 F C 0.122 175.908 175.800 -0.022 0.000 1.106 114 F CA 0.199 58.180 58.000 -0.031 0.000 1.196 114 F CB 1.371 40.335 39.000 -0.060 0.000 1.163 114 F HN 0.393 nan 8.300 nan 0.000 0.547 115 E N 2.274 122.558 120.200 0.139 0.000 2.235 115 E HA 0.455 4.806 4.350 0.002 0.000 0.252 115 E C 0.440 177.104 176.600 0.106 0.000 0.886 115 E CA -0.307 56.147 56.400 0.090 0.000 0.767 115 E CB 1.392 31.116 29.700 0.039 0.000 1.205 115 E HN 0.850 nan 8.360 nan 0.000 0.421 116 G N 3.786 112.645 108.800 0.100 0.000 2.547 116 G HA2 -0.318 3.644 3.960 0.002 0.000 0.271 116 G HA3 -0.318 3.644 3.960 0.002 0.000 0.271 116 G C 0.231 175.219 174.900 0.147 0.000 1.209 116 G CA 0.109 45.256 45.100 0.079 0.000 0.959 116 G HN 0.615 nan 8.290 nan 0.000 0.563 117 D N 1.198 121.673 120.400 0.125 0.000 2.328 117 D HA 0.229 4.871 4.640 0.002 0.000 0.221 117 D C 0.884 177.347 176.300 0.271 0.000 1.072 117 D CA 0.992 55.100 54.000 0.180 0.000 0.850 117 D CB 0.122 40.966 40.800 0.073 0.000 0.922 117 D HN 0.329 nan 8.370 nan 0.000 0.516 118 T N 1.640 116.303 114.554 0.181 0.000 2.795 118 T HA 0.213 4.565 4.350 0.002 0.000 0.282 118 T C 0.017 174.609 174.700 -0.180 0.000 0.980 118 T CA -0.619 61.499 62.100 0.031 0.000 1.012 118 T CB 1.986 70.857 68.868 0.005 0.000 0.936 118 T HN -0.070 nan 8.240 nan 0.000 0.457 119 L N 5.482 126.486 121.223 -0.365 0.000 2.281 119 L HA 0.500 4.841 4.340 0.002 0.000 0.285 119 L C -0.870 175.879 176.870 -0.202 0.000 1.074 119 L CA -0.144 54.344 54.840 -0.588 0.000 0.817 119 L CB 0.483 42.286 42.059 -0.426 0.000 1.168 119 L HN 0.389 nan 8.230 nan 0.000 0.434 120 V N 5.333 125.144 119.914 -0.172 0.000 2.555 120 V HA 0.394 4.515 4.120 0.002 0.000 0.302 120 V C -0.129 175.950 176.094 -0.025 0.000 1.038 120 V CA -0.862 61.403 62.300 -0.059 0.000 0.887 120 V CB 1.928 33.727 31.823 -0.040 0.000 0.991 120 V HN 0.797 nan 8.190 nan 0.000 0.434 121 N N 4.089 122.813 118.700 0.040 0.000 2.569 121 N HA 0.356 5.097 4.740 0.002 0.000 0.254 121 N C -0.673 174.899 175.510 0.103 0.000 1.004 121 N CA -0.464 52.636 53.050 0.084 0.000 0.904 121 N CB 0.931 39.515 38.487 0.161 0.000 1.165 121 N HN 0.565 nan 8.380 nan 0.000 0.513 122 R N 3.703 124.248 120.500 0.075 0.000 2.295 122 R HA 0.512 4.853 4.340 0.002 0.000 0.324 122 R C -0.489 175.861 176.300 0.083 0.000 0.968 122 R CA -0.580 55.566 56.100 0.076 0.000 0.837 122 R CB 1.083 31.412 30.300 0.047 0.000 1.133 122 R HN 0.535 nan 8.270 nan 0.000 0.450 123 I N 1.380 122.006 120.570 0.094 0.000 2.646 123 I HA 0.339 4.510 4.170 0.002 0.000 0.299 123 I C -0.172 175.961 176.117 0.026 0.000 1.036 123 I CA -0.728 60.618 61.300 0.077 0.000 1.074 123 I CB 2.418 40.483 38.000 0.109 0.000 1.258 123 I HN 0.347 nan 8.210 nan 0.000 0.430 124 E N 5.083 125.285 120.200 0.003 0.000 2.187 124 E HA 0.660 5.012 4.350 0.002 0.000 0.268 124 E C -1.457 175.105 176.600 -0.063 0.000 0.896 124 E CA -0.716 55.660 56.400 -0.041 0.000 0.766 124 E CB 2.957 32.642 29.700 -0.025 0.000 1.142 124 E HN 0.401 nan 8.360 nan 0.000 0.408 125 L N 3.020 124.166 121.223 -0.129 0.000 2.408 125 L HA 0.567 4.908 4.340 0.002 0.000 0.268 125 L C -1.521 175.261 176.870 -0.147 0.000 0.986 125 L CA -0.567 54.181 54.840 -0.153 0.000 0.820 125 L CB 1.318 43.222 42.059 -0.259 0.000 1.303 125 L HN 0.367 nan 8.230 nan 0.000 0.411 126 K N 3.370 123.731 120.400 -0.065 0.000 2.507 126 K HA 0.713 5.035 4.320 0.002 0.000 0.252 126 K C -0.930 175.735 176.600 0.108 0.000 0.943 126 K CA -0.558 55.724 56.287 -0.007 0.000 0.808 126 K CB 1.924 34.425 32.500 0.002 0.000 1.142 126 K HN 0.781 nan 8.250 nan 0.000 0.426 127 G N 4.667 113.579 108.800 0.187 0.000 2.461 127 G HA2 0.668 4.629 3.960 0.002 0.000 0.323 127 G HA3 0.668 4.629 3.960 0.002 0.000 0.323 127 G C -0.761 174.380 174.900 0.401 0.000 1.229 127 G CA -0.797 44.595 45.100 0.486 0.000 0.941 127 G HN 0.692 nan 8.290 nan 0.000 0.477 128 I N -1.448 119.338 120.570 0.360 0.000 3.074 128 I HA 0.651 4.823 4.170 0.002 0.000 0.310 128 I C -0.594 175.529 176.117 0.010 0.000 1.153 128 I CA -1.037 60.369 61.300 0.177 0.000 0.993 128 I CB 2.676 40.718 38.000 0.071 0.000 1.237 128 I HN 0.451 nan 8.210 nan 0.000 0.443 129 D N 1.022 121.425 120.400 0.004 0.000 2.945 129 D HA -0.207 4.434 4.640 0.002 0.000 0.225 129 D C -0.569 175.621 176.300 -0.183 0.000 1.158 129 D CA 1.162 55.110 54.000 -0.086 0.000 0.805 129 D CB -1.439 39.288 40.800 -0.121 0.000 1.098 129 D HN 0.438 nan 8.370 nan 0.000 0.426 130 F N 0.846 120.795 119.950 -0.003 0.000 2.418 130 F HA 0.211 4.739 4.527 0.001 0.000 0.341 130 F C 1.692 177.476 175.800 -0.026 0.000 1.120 130 F CA -0.036 57.944 58.000 -0.032 0.000 1.232 130 F CB 0.719 39.683 39.000 -0.059 0.000 1.175 130 F HN -0.404 nan 8.300 nan 0.000 0.569 131 K N 2.596 123.070 120.400 0.123 0.000 2.234 131 K HA 0.103 4.424 4.320 0.002 0.000 0.282 131 K C 0.762 177.405 176.600 0.071 0.000 1.039 131 K CA -0.299 56.029 56.287 0.068 0.000 0.928 131 K CB 1.076 33.595 32.500 0.031 0.000 1.039 131 K HN 0.694 nan 8.250 nan 0.000 0.470 132 E N 1.477 121.712 120.200 0.058 0.000 2.171 132 E HA -0.227 4.124 4.350 0.002 0.000 0.197 132 E C 0.712 177.323 176.600 0.018 0.000 0.997 132 E CA 1.519 57.947 56.400 0.046 0.000 0.810 132 E CB 0.092 29.819 29.700 0.045 0.000 0.738 132 E HN 0.610 nan 8.360 nan 0.000 0.467 133 D N -0.303 120.106 120.400 0.016 0.000 2.501 133 D HA 0.070 4.711 4.640 0.002 0.000 0.226 133 D C 0.656 176.956 176.300 0.001 0.000 1.198 133 D CA -0.138 53.865 54.000 0.005 0.000 0.830 133 D CB 0.019 40.824 40.800 0.008 0.000 1.014 133 D HN -0.001 nan 8.370 nan 0.000 0.496 134 G N 0.457 109.259 108.800 0.002 0.000 2.588 134 G HA2 0.010 3.972 3.960 0.002 0.000 0.281 134 G HA3 0.010 3.972 3.960 0.002 0.000 0.281 134 G C 0.926 175.807 174.900 -0.031 0.000 1.236 134 G CA -0.516 44.585 45.100 0.001 0.000 0.969 134 G HN -0.024 nan 8.290 nan 0.000 0.504 135 N N -0.708 117.974 118.700 -0.030 0.000 2.364 135 N HA -0.094 4.647 4.740 0.002 0.000 0.183 135 N C 1.983 177.402 175.510 -0.152 0.000 1.022 135 N CA 0.725 53.741 53.050 -0.057 0.000 0.883 135 N CB -0.021 38.455 38.487 -0.018 0.000 0.965 135 N HN 0.372 nan 8.380 nan 0.000 0.438 136 I N 0.726 121.167 120.570 -0.214 0.000 2.272 136 I HA -0.074 4.097 4.170 0.002 0.000 0.235 136 I C 2.145 177.965 176.117 -0.495 0.000 1.071 136 I CA 0.580 61.632 61.300 -0.414 0.000 1.374 136 I CB -0.466 37.189 38.000 -0.576 0.000 1.121 136 I HN -0.051 nan 8.210 nan 0.000 0.420 137 L N 0.365 121.379 121.223 -0.348 0.000 2.362 137 L HA -0.064 4.277 4.340 0.002 0.000 0.219 137 L C 2.084 178.792 176.870 -0.270 0.000 1.134 137 L CA 1.073 55.715 54.840 -0.329 0.000 0.807 137 L CB -0.911 41.076 42.059 -0.119 0.000 0.927 137 L HN 0.424 nan 8.230 nan 0.000 0.447 138 G N -2.893 105.794 108.800 -0.189 0.000 3.042 138 G HA2 -0.053 3.908 3.960 0.002 0.000 0.212 138 G HA3 -0.053 3.908 3.960 0.002 0.000 0.212 138 G C 0.336 175.233 174.900 -0.004 0.000 1.166 138 G CA -0.300 44.760 45.100 -0.066 0.000 0.767 138 G HN 0.508 nan 8.290 nan 0.000 0.546 139 H N -0.041 118.969 119.070 -0.100 0.000 2.592 139 H HA -0.116 4.441 4.556 0.002 0.000 0.323 139 H C 0.592 175.892 175.328 -0.048 0.000 1.117 139 H CA 1.305 57.299 56.048 -0.090 0.000 1.120 139 H CB -1.091 28.616 29.762 -0.093 0.000 1.561 139 H HN 0.507 nan 8.280 nan 0.000 0.409 140 K N 0.605 121.016 120.400 0.018 0.000 2.399 140 K HA 0.284 4.605 4.320 0.002 0.000 0.204 140 K C 0.801 177.424 176.600 0.038 0.000 1.023 140 K CA -0.079 56.226 56.287 0.031 0.000 1.127 140 K CB 1.217 33.726 32.500 0.014 0.000 0.856 140 K HN 0.156 nan 8.250 nan 0.000 0.514 141 L N 1.882 123.128 121.223 0.038 0.000 2.334 141 L HA 0.222 4.563 4.340 0.002 0.000 0.277 141 L C 0.459 177.398 176.870 0.115 0.000 1.075 141 L CA -0.558 54.318 54.840 0.059 0.000 0.804 141 L CB 0.985 43.048 42.059 0.007 0.000 1.174 141 L HN 0.107 nan 8.230 nan 0.000 0.438 142 E N 0.833 121.108 120.200 0.126 0.000 2.383 142 E HA -0.036 4.316 4.350 0.002 0.000 0.264 142 E C -1.012 175.732 176.600 0.239 0.000 1.050 142 E CA -0.184 56.311 56.400 0.159 0.000 0.896 142 E CB 0.736 30.511 29.700 0.125 0.000 0.982 142 E HN 0.321 nan 8.360 nan 0.000 0.424 143 Y N 4.689 125.056 120.300 0.111 0.000 2.667 143 Y HA 0.087 4.638 4.550 0.002 0.000 0.340 143 Y C -0.796 175.192 175.900 0.148 0.000 1.303 143 Y CA -0.353 57.830 58.100 0.137 0.000 1.769 143 Y CB -0.928 37.593 38.460 0.102 0.000 1.804 143 Y HN 0.478 nan 8.280 nan 0.000 0.451 144 N N 0.767 119.512 118.700 0.074 0.000 3.277 144 N HA 0.401 5.142 4.740 0.002 0.000 0.278 144 N C -2.356 173.273 175.510 0.198 0.000 1.544 144 N CA -1.025 52.063 53.050 0.064 0.000 0.869 144 N CB 1.333 39.872 38.487 0.087 0.000 1.584 144 N HN 0.092 nan 8.380 nan 0.000 0.564 145 Y N -0.694 119.624 120.300 0.030 0.000 2.436 145 Y HA 0.427 4.978 4.550 0.002 0.000 0.327 145 Y C -1.377 174.562 175.900 0.066 0.000 1.138 145 Y CA -0.740 57.400 58.100 0.066 0.000 1.042 145 Y CB 1.630 40.131 38.460 0.068 0.000 1.302 145 Y HN 0.554 nan 8.280 nan 0.000 0.439 146 N N 1.966 120.591 118.700 -0.126 0.000 2.493 146 N HA 0.363 5.104 4.740 0.002 0.000 0.275 146 N C -0.769 174.835 175.510 0.157 0.000 1.186 146 N CA -0.193 52.849 53.050 -0.013 0.000 0.978 146 N CB 1.577 39.988 38.487 -0.127 0.000 1.184 146 N HN 0.492 nan 8.380 nan 0.000 0.487 147 S N -0.364 115.445 115.700 0.182 0.000 2.646 147 S HA 0.521 4.992 4.470 0.002 0.000 0.276 147 S C -0.342 174.451 174.600 0.322 0.000 1.222 147 S CA -0.555 57.804 58.200 0.266 0.000 1.014 147 S CB 0.710 64.009 63.200 0.164 0.000 0.991 147 S HN 0.848 nan 8.310 nan 0.000 0.533 148 H N -2.647 116.468 119.070 0.075 0.000 2.894 148 H HA 0.512 5.069 4.556 0.002 0.000 0.282 148 H C -1.750 173.614 175.328 0.059 0.000 1.448 148 H CA -1.193 54.875 56.048 0.032 0.000 1.158 148 H CB -0.168 29.593 29.762 -0.000 0.000 1.818 148 H HN 0.595 nan 8.280 nan 0.000 0.493 149 c N 1.740 120.301 118.600 -0.065 0.000 2.435 149 c HA 0.772 5.344 4.570 0.002 0.000 0.333 149 c C 0.175 174.267 174.090 0.003 0.000 1.202 149 c CA -0.327 55.953 56.329 -0.082 0.000 1.830 149 c CB 1.068 43.548 42.510 -0.051 0.000 2.326 149 c HN 0.710 nan 8.230 nan 0.000 0.507 150 V N 0.428 120.344 119.914 0.003 0.000 2.815 150 V HA 0.600 4.721 4.120 0.002 0.000 0.314 150 V C -1.205 175.015 176.094 0.210 0.000 1.064 150 V CA -0.732 61.592 62.300 0.040 0.000 0.952 150 V CB 1.610 33.225 31.823 -0.347 0.000 1.020 150 V HN 0.765 nan 8.190 nan 0.000 0.439 151 Y N 4.370 124.692 120.300 0.037 0.000 2.404 151 Y HA 0.646 5.197 4.550 0.002 0.000 0.344 151 Y C -0.234 175.562 175.900 -0.173 0.000 0.970 151 Y CA -1.716 56.304 58.100 -0.135 0.000 1.180 151 Y CB 0.773 39.192 38.460 -0.068 0.000 1.138 151 Y HN 0.579 nan 8.280 nan 0.000 0.510 152 I N 7.874 128.114 120.570 -0.550 0.000 2.342 152 I HA 0.316 4.487 4.170 0.002 0.000 0.291 152 I C -0.441 175.278 176.117 -0.663 0.000 1.010 152 I CA -0.672 60.308 61.300 -0.534 0.000 1.308 152 I CB 0.854 38.472 38.000 -0.636 0.000 1.400 152 I HN 0.300 nan 8.210 nan 0.000 0.488 153 V N 5.036 124.674 119.914 -0.458 0.000 2.735 153 V HA 0.650 4.771 4.120 0.002 0.000 0.310 153 V C 0.374 176.322 176.094 -0.243 0.000 1.061 153 V CA -0.934 61.137 62.300 -0.383 0.000 0.913 153 V CB 1.968 33.574 31.823 -0.362 0.000 1.005 153 V HN 0.880 nan 8.190 nan 0.000 0.428 154 A N 1.914 124.624 122.820 -0.183 0.000 2.351 154 A HA 0.536 4.857 4.320 0.002 0.000 0.257 154 A C -0.133 177.363 177.584 -0.146 0.000 1.087 154 A CA -0.021 51.912 52.037 -0.173 0.000 0.798 154 A CB 0.287 19.222 19.000 -0.107 0.000 1.033 154 A HN 0.817 nan 8.150 nan 0.000 0.488 155 D N 1.164 121.467 120.400 -0.163 0.000 2.434 155 D HA 0.237 4.878 4.640 0.002 0.000 0.275 155 D C 0.813 177.059 176.300 -0.090 0.000 1.172 155 D CA -0.258 53.675 54.000 -0.111 0.000 0.916 155 D CB 0.400 41.130 40.800 -0.118 0.000 1.041 155 D HN 0.546 nan 8.370 nan 0.000 0.501 156 K N 0.701 121.064 120.400 -0.062 0.000 2.113 156 K HA -0.176 4.145 4.320 0.002 0.000 0.208 156 K C 1.601 178.186 176.600 -0.026 0.000 1.047 156 K CA 1.240 57.502 56.287 -0.040 0.000 0.928 156 K CB 0.276 32.761 32.500 -0.025 0.000 0.716 156 K HN 0.472 nan 8.250 nan 0.000 0.446 157 Q N 0.194 119.980 119.800 -0.023 0.000 2.291 157 Q HA -0.061 4.281 4.340 0.002 0.000 0.205 157 Q C 1.281 177.275 176.000 -0.009 0.000 0.970 157 Q CA 0.785 56.581 55.803 -0.012 0.000 0.876 157 Q CB 0.239 28.972 28.738 -0.008 0.000 0.935 157 Q HN 0.140 nan 8.270 nan 0.000 0.455 158 K N 0.228 120.615 120.400 -0.021 0.000 2.358 158 K HA 0.052 4.373 4.320 0.002 0.000 0.197 158 K C 0.104 176.698 176.600 -0.010 0.000 1.025 158 K CA -0.137 56.143 56.287 -0.013 0.000 1.104 158 K CB 0.443 32.928 32.500 -0.026 0.000 0.855 158 K HN 0.069 nan 8.250 nan 0.000 0.531 159 N N 0.814 119.503 118.700 -0.018 0.000 2.735 159 N HA -0.177 4.565 4.740 0.002 0.000 0.248 159 N C -0.232 175.272 175.510 -0.010 0.000 1.083 159 N CA 1.059 54.114 53.050 0.008 0.000 0.703 159 N CB -0.870 37.648 38.487 0.052 0.000 1.005 159 N HN 0.485 nan 8.380 nan 0.000 0.550 160 G N -1.366 107.323 108.800 -0.184 0.000 2.896 160 G HA2 0.689 4.650 3.960 0.002 0.000 0.247 160 G HA3 0.689 4.650 3.960 0.002 0.000 0.247 160 G C -0.792 173.693 174.900 -0.690 0.000 1.187 160 G CA -0.152 44.609 45.100 -0.565 0.000 0.837 160 G HN 0.569 nan 8.290 nan 0.000 0.559 161 I N -2.825 117.279 120.570 -0.777 0.000 3.042 161 I HA 0.849 5.020 4.170 0.002 0.000 0.310 161 I C -0.839 175.116 176.117 -0.270 0.000 1.117 161 I CA -1.218 59.768 61.300 -0.524 0.000 1.003 161 I CB 2.446 40.063 38.000 -0.637 0.000 1.228 161 I HN 0.374 nan 8.210 nan 0.000 0.443 162 K N 2.049 122.349 120.400 -0.166 0.000 2.435 162 K HA 0.901 5.222 4.320 0.002 0.000 0.251 162 K C -1.781 174.810 176.600 -0.015 0.000 0.954 162 K CA -0.979 55.278 56.287 -0.051 0.000 0.820 162 K CB 2.913 35.397 32.500 -0.027 0.000 1.292 162 K HN 0.551 nan 8.250 nan 0.000 0.436 163 V N 1.117 121.081 119.914 0.083 0.000 2.817 163 V HA 0.348 4.469 4.120 0.002 0.000 0.303 163 V C -1.245 174.963 176.094 0.190 0.000 1.151 163 V CA -1.075 61.317 62.300 0.154 0.000 0.929 163 V CB 2.022 33.996 31.823 0.251 0.000 1.030 163 V HN 0.826 nan 8.190 nan 0.000 0.427 164 N N 3.673 122.474 118.700 0.169 0.000 2.346 164 N HA 0.863 5.604 4.740 0.002 0.000 0.289 164 N C -1.356 174.218 175.510 0.106 0.000 1.027 164 N CA -0.556 52.459 53.050 -0.057 0.000 0.864 164 N CB 2.365 40.784 38.487 -0.114 0.000 1.370 164 N HN 0.714 nan 8.380 nan 0.000 0.481 165 F N -0.908 118.954 119.950 -0.147 0.000 2.741 165 F HA 0.586 5.114 4.527 0.002 0.000 0.313 165 F C -1.583 174.151 175.800 -0.110 0.000 1.153 165 F CA -1.190 56.764 58.000 -0.076 0.000 0.931 165 F CB 1.327 40.323 39.000 -0.007 0.000 1.335 165 F HN -0.026 nan 8.300 nan 0.000 0.460 166 K N 2.069 122.507 120.400 0.064 0.000 2.259 166 K HA 0.627 4.948 4.320 0.002 0.000 0.252 166 K C -1.409 175.116 176.600 -0.125 0.000 0.936 166 K CA -0.911 55.328 56.287 -0.081 0.000 0.810 166 K CB 2.601 35.053 32.500 -0.080 0.000 1.143 166 K HN 0.459 nan 8.250 nan 0.000 0.427 167 I N 2.632 123.074 120.570 -0.214 0.000 2.412 167 I HA 0.309 4.480 4.170 0.002 0.000 0.296 167 I C 0.032 175.880 176.117 -0.448 0.000 0.987 167 I CA -0.707 60.339 61.300 -0.424 0.000 1.180 167 I CB 1.552 39.298 38.000 -0.423 0.000 1.340 167 I HN 0.451 nan 8.210 nan 0.000 0.455 168 R N 5.274 125.489 120.500 -0.475 0.000 2.215 168 R HA 0.337 4.678 4.340 0.002 0.000 0.336 168 R C -0.688 175.405 176.300 -0.346 0.000 0.996 168 R CA -0.637 55.279 56.100 -0.308 0.000 0.847 168 R CB 0.818 30.990 30.300 -0.213 0.000 1.127 168 R HN 0.458 nan 8.270 nan 0.000 0.465 169 H N 2.321 121.340 119.070 -0.086 0.000 2.594 169 H HA 0.166 4.723 4.556 0.002 0.000 0.304 169 H C -0.135 175.179 175.328 -0.023 0.000 1.068 169 H CA -0.692 55.319 56.048 -0.061 0.000 1.308 169 H CB 0.930 30.719 29.762 0.045 0.000 1.409 169 H HN 0.344 nan 8.280 nan 0.000 0.460 170 N N 3.215 121.969 118.700 0.089 0.000 2.492 170 N HA 0.093 4.834 4.740 0.002 0.000 0.262 170 N C 0.333 175.894 175.510 0.084 0.000 1.202 170 N CA 0.114 53.203 53.050 0.066 0.000 0.926 170 N CB 0.961 39.477 38.487 0.048 0.000 1.078 170 N HN 0.475 nan 8.380 nan 0.000 0.454 171 I N 1.120 121.729 120.570 0.065 0.000 2.577 171 I HA 0.089 4.260 4.170 0.002 0.000 0.305 171 I C 1.730 177.877 176.117 0.051 0.000 0.986 171 I CA -0.616 60.719 61.300 0.058 0.000 1.189 171 I CB 1.444 39.474 38.000 0.049 0.000 1.355 171 I HN 0.596 nan 8.210 nan 0.000 0.476 172 E N 2.322 122.552 120.200 0.050 0.000 2.209 172 E HA -0.261 4.091 4.350 0.002 0.000 0.196 172 E C 0.733 177.354 176.600 0.035 0.000 0.993 172 E CA 1.411 57.838 56.400 0.045 0.000 0.819 172 E CB -0.281 29.446 29.700 0.044 0.000 0.745 172 E HN 0.768 nan 8.360 nan 0.000 0.477 173 D N 0.082 120.501 120.400 0.031 0.000 2.363 173 D HA 0.013 4.654 4.640 0.002 0.000 0.226 173 D C 1.415 177.729 176.300 0.023 0.000 1.020 173 D CA 0.843 54.858 54.000 0.025 0.000 0.892 173 D CB 0.352 41.164 40.800 0.021 0.000 0.900 173 D HN 0.382 nan 8.370 nan 0.000 0.531 174 G N -0.238 108.578 108.800 0.027 0.000 2.213 174 G HA2 -0.272 3.689 3.960 0.002 0.000 0.226 174 G HA3 -0.272 3.689 3.960 0.002 0.000 0.226 174 G C 0.522 175.435 174.900 0.021 0.000 0.992 174 G CA 0.402 45.516 45.100 0.024 0.000 0.632 174 G HN 0.798 nan 8.290 nan 0.000 0.511 175 S N -0.872 114.842 115.700 0.024 0.000 2.671 175 S HA 0.816 5.287 4.470 0.002 0.000 0.272 175 S C 0.051 174.668 174.600 0.029 0.000 1.174 175 S CA -0.012 58.201 58.200 0.022 0.000 1.004 175 S CB 2.243 65.457 63.200 0.023 0.000 1.077 175 S HN 1.152 nan 8.310 nan 0.000 0.553 176 V N 1.283 121.214 119.914 0.028 0.000 2.789 176 V HA 0.539 4.660 4.120 0.002 0.000 0.311 176 V C -0.881 175.247 176.094 0.056 0.000 1.073 176 V CA -0.720 61.602 62.300 0.036 0.000 0.921 176 V CB 1.673 33.500 31.823 0.006 0.000 1.009 176 V HN 0.928 nan 8.190 nan 0.000 0.426 177 Q N 3.648 123.510 119.800 0.103 0.000 2.340 177 Q HA 0.486 4.827 4.340 0.002 0.000 0.259 177 Q C -1.331 174.766 176.000 0.161 0.000 0.964 177 Q CA -0.286 55.608 55.803 0.153 0.000 0.900 177 Q CB 1.175 30.039 28.738 0.209 0.000 1.228 177 Q HN 0.576 nan 8.270 nan 0.000 0.449 178 L N 2.795 124.078 121.223 0.099 0.000 2.371 178 L HA 0.716 5.057 4.340 0.002 0.000 0.272 178 L C -0.321 176.562 176.870 0.022 0.000 1.124 178 L CA -0.266 54.588 54.840 0.024 0.000 0.816 178 L CB 0.916 42.971 42.059 -0.008 0.000 1.129 178 L HN 0.862 nan 8.230 nan 0.000 0.448 179 A N 2.490 125.246 122.820 -0.107 0.000 2.410 179 A HA 0.372 4.694 4.320 0.002 0.000 0.289 179 A C -0.659 176.795 177.584 -0.217 0.000 1.200 179 A CA -0.632 51.189 52.037 -0.360 0.000 0.751 179 A CB 0.514 19.239 19.000 -0.459 0.000 1.161 179 A HN 0.621 nan 8.150 nan 0.000 0.459 180 D N 1.731 122.014 120.400 -0.195 0.000 2.339 180 D HA 0.355 4.996 4.640 0.002 0.000 0.241 180 D C -0.466 175.690 176.300 -0.240 0.000 1.183 180 D CA 0.437 54.358 54.000 -0.132 0.000 0.859 180 D CB 0.194 41.024 40.800 0.050 0.000 1.067 180 D HN 0.550 nan 8.370 nan 0.000 0.484 181 H N 2.838 121.498 119.070 -0.683 0.000 2.517 181 H HA 0.323 4.880 4.556 0.003 0.000 0.317 181 H C -0.745 174.084 175.328 -0.832 0.000 1.080 181 H CA -0.160 55.419 56.048 -0.783 0.000 1.301 181 H CB 0.534 29.394 29.762 -1.504 0.000 1.425 181 H HN 0.333 nan 8.280 nan 0.000 0.471 182 Y N 1.622 121.873 120.300 -0.080 0.000 2.331 182 Y HA 0.284 4.835 4.550 0.002 0.000 0.334 182 Y C 0.015 175.936 175.900 0.036 0.000 0.960 182 Y CA -0.643 57.466 58.100 0.016 0.000 1.130 182 Y CB 1.552 40.057 38.460 0.075 0.000 1.164 182 Y HN 0.548 nan 8.280 nan 0.000 0.458 183 Q N 2.940 122.839 119.800 0.165 0.000 2.375 183 Q HA 0.579 4.921 4.340 0.002 0.000 0.271 183 Q C -1.684 174.402 176.000 0.144 0.000 1.074 183 Q CA -1.106 54.804 55.803 0.178 0.000 0.808 183 Q CB 2.352 31.243 28.738 0.255 0.000 1.327 183 Q HN 0.689 nan 8.270 nan 0.000 0.441 184 Q N 2.360 122.235 119.800 0.126 0.000 2.331 184 Q HA 0.488 4.829 4.340 0.002 0.000 0.272 184 Q C -2.040 174.010 176.000 0.083 0.000 1.062 184 Q CA -0.425 55.421 55.803 0.072 0.000 0.806 184 Q CB 1.880 30.657 28.738 0.066 0.000 1.312 184 Q HN 0.669 nan 8.270 nan 0.000 0.431 185 N N 1.314 120.013 118.700 -0.001 0.000 2.296 185 N HA 0.691 5.433 4.740 0.002 0.000 0.294 185 N C -1.675 173.835 175.510 0.001 0.000 1.033 185 N CA -0.491 52.583 53.050 0.040 0.000 0.839 185 N CB 2.390 40.835 38.487 -0.070 0.000 1.395 185 N HN 0.529 nan 8.380 nan 0.000 0.479 186 T N 1.574 116.243 114.554 0.192 0.000 2.886 186 T HA 0.546 4.897 4.350 0.002 0.000 0.292 186 T C -2.749 172.158 174.700 0.345 0.000 1.012 186 T CA -1.375 60.847 62.100 0.203 0.000 0.982 186 T CB 2.063 71.014 68.868 0.138 0.000 1.018 186 T HN 0.202 nan 8.240 nan 0.000 0.451 187 P HA 0.349 nan 4.420 nan 0.000 0.272 187 P C 0.466 177.876 177.300 0.184 0.000 1.223 187 P CA -0.343 62.925 63.100 0.280 0.000 0.784 187 P CB 0.794 32.611 31.700 0.194 0.000 0.923 188 I N 0.146 120.806 120.570 0.150 0.000 2.400 188 I HA 0.033 4.205 4.170 0.002 0.000 0.248 188 I C 1.612 177.773 176.117 0.074 0.000 1.109 188 I CA 1.054 62.415 61.300 0.102 0.000 1.425 188 I CB -0.502 37.545 38.000 0.079 0.000 1.094 188 I HN 0.432 nan 8.210 nan 0.000 0.425 189 G N 0.391 109.229 108.800 0.064 0.000 2.532 189 G HA2 0.114 4.076 3.960 0.002 0.000 0.291 189 G HA3 0.114 4.076 3.960 0.002 0.000 0.291 189 G C -0.198 174.728 174.900 0.043 0.000 1.349 189 G CA 0.072 45.198 45.100 0.044 0.000 1.038 189 G HN 0.336 nan 8.290 nan 0.000 0.518 190 D N -1.376 119.042 120.400 0.030 0.000 2.424 190 D HA 0.224 4.866 4.640 0.002 0.000 0.220 190 D C 1.100 177.411 176.300 0.017 0.000 1.150 190 D CA -0.096 53.920 54.000 0.027 0.000 0.831 190 D CB -0.048 40.765 40.800 0.021 0.000 0.981 190 D HN 0.492 nan 8.370 nan 0.000 0.500 191 G N 1.199 110.006 108.800 0.013 0.000 2.621 191 G HA2 0.434 4.395 3.960 0.002 0.000 0.271 191 G HA3 0.434 4.395 3.960 0.002 0.000 0.271 191 G C -2.066 172.832 174.900 -0.004 0.000 1.236 191 G CA -1.016 44.084 45.100 -0.000 0.000 0.958 191 G HN 0.097 nan 8.290 nan 0.000 0.512 192 P HA 0.352 nan 4.420 nan 0.000 0.275 192 P C -0.444 176.833 177.300 -0.039 0.000 1.228 192 P CA -0.130 62.958 63.100 -0.021 0.000 0.786 192 P CB 1.420 33.103 31.700 -0.029 0.000 0.927 193 V N -0.046 119.852 119.914 -0.026 0.000 3.007 193 V HA 0.499 4.621 4.120 0.002 0.000 0.311 193 V C -0.478 175.604 176.094 -0.019 0.000 1.120 193 V CA -1.220 61.045 62.300 -0.058 0.000 0.980 193 V CB 1.901 33.717 31.823 -0.010 0.000 1.033 193 V HN 0.296 nan 8.190 nan 0.000 0.429 194 L N 3.743 124.932 121.223 -0.057 0.000 2.283 194 L HA 0.465 4.807 4.340 0.002 0.000 0.287 194 L C -0.385 176.509 176.870 0.041 0.000 1.073 194 L CA -0.235 54.572 54.840 -0.056 0.000 0.822 194 L CB 0.933 42.903 42.059 -0.149 0.000 1.186 194 L HN 0.510 nan 8.230 nan 0.000 0.436 195 L N 6.539 127.774 121.223 0.020 0.000 2.265 195 L HA 0.445 4.786 4.340 0.002 0.000 0.288 195 L C -1.836 175.046 176.870 0.019 0.000 1.058 195 L CA -1.703 53.144 54.840 0.012 0.000 0.809 195 L CB 1.253 43.305 42.059 -0.013 0.000 1.179 195 L HN 0.396 nan 8.230 nan 0.000 0.429 196 P HA 0.214 nan 4.420 nan 0.000 0.279 196 P C -1.077 176.349 177.300 0.211 0.000 1.252 196 P CA -0.639 62.602 63.100 0.235 0.000 0.811 196 P CB 1.359 33.246 31.700 0.312 0.000 1.035 197 D N 0.731 121.316 120.400 0.308 0.000 2.344 197 D HA 0.126 4.767 4.640 0.002 0.000 0.244 197 D C 0.281 176.613 176.300 0.054 0.000 1.134 197 D CA 0.148 54.200 54.000 0.087 0.000 0.930 197 D CB 0.128 40.924 40.800 -0.006 0.000 1.175 197 D HN 0.245 nan 8.370 nan 0.000 0.437 198 N N 1.819 120.497 118.700 -0.037 0.000 2.412 198 N HA 0.043 4.784 4.740 0.002 0.000 0.254 198 N C 0.237 175.700 175.510 -0.078 0.000 1.232 198 N CA 0.547 53.493 53.050 -0.175 0.000 0.880 198 N CB 0.251 38.622 38.487 -0.193 0.000 1.076 198 N HN 0.485 nan 8.380 nan 0.000 0.458 199 H N -0.789 118.078 119.070 -0.338 0.000 2.950 199 H HA 0.362 4.919 4.556 0.002 0.000 0.272 199 H C -1.390 173.723 175.328 -0.358 0.000 1.495 199 H CA -0.683 55.205 56.048 -0.267 0.000 1.183 199 H CB 0.440 30.131 29.762 -0.118 0.000 1.867 199 H HN 0.436 nan 8.280 nan 0.000 0.597 200 Y N -0.184 120.173 120.300 0.095 0.000 2.485 200 Y HA 0.565 5.116 4.550 0.002 0.000 0.345 200 Y C -0.110 175.784 175.900 -0.009 0.000 0.998 200 Y CA -0.953 57.156 58.100 0.016 0.000 1.059 200 Y CB 2.514 41.010 38.460 0.061 0.000 1.234 200 Y HN 0.276 nan 8.280 nan 0.000 0.461 201 L N 2.892 124.174 121.223 0.099 0.000 2.325 201 L HA 0.516 4.858 4.340 0.002 0.000 0.281 201 L C -1.250 175.607 176.870 -0.021 0.000 1.004 201 L CA -0.580 54.254 54.840 -0.010 0.000 0.823 201 L CB 1.272 43.320 42.059 -0.018 0.000 1.236 201 L HN 0.684 nan 8.230 nan 0.000 0.415 202 c N 2.914 121.454 118.600 -0.101 0.000 2.303 202 c HA 0.547 5.118 4.570 0.002 0.000 0.326 202 c C -0.283 173.713 174.090 -0.157 0.000 1.285 202 c CA -0.792 55.487 56.329 -0.083 0.000 1.675 202 c CB 0.386 42.862 42.510 -0.057 0.000 2.289 202 c HN 0.471 nan 8.230 nan 0.000 0.512 203 Y N 1.608 121.808 120.300 -0.166 0.000 2.409 203 Y HA 0.529 5.081 4.550 0.002 0.000 0.339 203 Y C 0.429 176.354 175.900 0.042 0.000 1.033 203 Y CA -0.269 57.788 58.100 -0.072 0.000 1.094 203 Y CB 1.087 39.461 38.460 -0.144 0.000 1.210 203 Y HN 0.572 nan 8.280 nan 0.000 0.456 204 Q N 1.910 121.866 119.800 0.261 0.000 2.285 204 Q HA 0.603 4.944 4.340 0.002 0.000 0.269 204 Q C -1.469 174.701 176.000 0.283 0.000 1.030 204 Q CA -0.723 55.234 55.803 0.257 0.000 0.788 204 Q CB 2.479 31.344 28.738 0.212 0.000 1.266 204 Q HN 0.628 nan 8.270 nan 0.000 0.438 205 S N 0.888 116.746 115.700 0.264 0.000 2.549 205 S HA 0.873 5.344 4.470 0.002 0.000 0.280 205 S C -1.373 173.317 174.600 0.149 0.000 1.109 205 S CA -0.750 57.554 58.200 0.174 0.000 0.905 205 S CB 1.926 65.175 63.200 0.082 0.000 1.081 205 S HN 0.648 nan 8.310 nan 0.000 0.477 206 A N 2.589 125.455 122.820 0.077 0.000 2.374 206 A HA 0.791 5.112 4.320 0.002 0.000 0.305 206 A C -1.187 176.380 177.584 -0.028 0.000 1.053 206 A CA -0.655 51.412 52.037 0.050 0.000 0.726 206 A CB 0.724 19.768 19.000 0.073 0.000 1.229 206 A HN 0.741 nan 8.150 nan 0.000 0.431 207 L N 2.257 123.412 121.223 -0.113 0.000 2.322 207 L HA 0.778 5.119 4.340 0.002 0.000 0.279 207 L C 0.526 177.304 176.870 -0.153 0.000 1.036 207 L CA -0.417 54.254 54.840 -0.282 0.000 0.807 207 L CB 1.756 43.335 42.059 -0.800 0.000 1.226 207 L HN 0.940 nan 8.230 nan 0.000 0.433 208 S N 1.460 117.172 115.700 0.021 0.000 2.752 208 S HA 0.688 5.159 4.470 0.002 0.000 0.284 208 S C -1.316 173.402 174.600 0.197 0.000 1.189 208 S CA -1.119 57.186 58.200 0.175 0.000 0.835 208 S CB 2.551 65.801 63.200 0.084 0.000 1.192 208 S HN 0.392 nan 8.310 nan 0.000 0.506 209 K N 0.907 121.387 120.400 0.133 0.000 2.385 209 K HA 0.480 4.801 4.320 0.002 0.000 0.248 209 K C -1.617 175.107 176.600 0.206 0.000 0.955 209 K CA -0.558 55.797 56.287 0.114 0.000 0.816 209 K CB 1.728 34.243 32.500 0.025 0.000 1.250 209 K HN 0.809 nan 8.250 nan 0.000 0.434 210 D N 3.503 124.140 120.400 0.394 0.000 2.317 210 D HA 0.089 4.730 4.640 0.002 0.000 0.252 210 D C -1.267 175.067 176.300 0.056 0.000 1.174 210 D CA -1.915 52.144 54.000 0.098 0.000 0.866 210 D CB 1.140 41.885 40.800 -0.091 0.000 1.127 210 D HN 0.111 nan 8.370 nan 0.000 0.467 211 P HA -0.158 nan 4.420 nan 0.000 0.218 211 P C 0.295 177.591 177.300 -0.008 0.000 1.146 211 P CA 1.013 64.122 63.100 0.016 0.000 0.813 211 P CB 0.449 32.154 31.700 0.008 0.000 0.778 212 N N -0.726 117.950 118.700 -0.041 0.000 2.205 212 N HA 0.031 4.772 4.740 0.002 0.000 0.201 212 N C 0.269 175.722 175.510 -0.094 0.000 1.128 212 N CA 0.041 53.058 53.050 -0.055 0.000 0.867 212 N CB 0.289 38.745 38.487 -0.052 0.000 0.996 212 N HN 0.205 nan 8.380 nan 0.000 0.503 213 E N 1.754 121.854 120.200 -0.166 0.000 2.223 213 E HA 0.097 4.449 4.350 0.002 0.000 0.282 213 E C 0.673 177.180 176.600 -0.156 0.000 1.046 213 E CA -0.038 56.191 56.400 -0.285 0.000 0.857 213 E CB 0.619 29.855 29.700 -0.773 0.000 1.055 213 E HN -0.188 nan 8.360 nan 0.000 0.409 214 K N 3.564 123.909 120.400 -0.090 0.000 2.361 214 K HA 0.133 4.454 4.320 0.002 0.000 0.196 214 K C 0.274 176.887 176.600 0.021 0.000 1.039 214 K CA 0.347 56.623 56.287 -0.019 0.000 1.001 214 K CB 0.100 32.590 32.500 -0.017 0.000 0.795 214 K HN 0.397 nan 8.250 nan 0.000 0.495 215 R N 1.456 121.962 120.500 0.010 0.000 2.560 215 R HA 0.085 4.426 4.340 0.002 0.000 0.270 215 R C -0.087 176.340 176.300 0.212 0.000 1.074 215 R CA -0.585 55.564 56.100 0.081 0.000 1.140 215 R CB 0.336 30.672 30.300 0.060 0.000 1.073 215 R HN -0.075 nan 8.270 nan 0.000 0.527 216 D N 1.887 122.434 120.400 0.244 0.000 2.417 216 D HA 0.005 4.647 4.640 0.002 0.000 0.250 216 D C -0.519 176.077 176.300 0.492 0.000 1.166 216 D CA 0.727 54.944 54.000 0.362 0.000 0.881 216 D CB 0.359 41.360 40.800 0.334 0.000 1.164 216 D HN 0.534 nan 8.370 nan 0.000 0.467 217 H N 1.455 120.555 119.070 0.051 0.000 2.948 217 H HA 0.494 5.051 4.556 0.002 0.000 0.315 217 H C -1.676 173.037 175.328 -1.025 0.000 1.360 217 H CA -1.117 54.672 56.048 -0.430 0.000 1.125 217 H CB 0.760 30.400 29.762 -0.203 0.000 1.844 217 H HN 0.431 nan 8.280 nan 0.000 0.529 218 M N 2.062 121.037 119.600 -1.041 0.000 2.322 218 M HA 0.479 4.960 4.480 0.002 0.000 0.286 218 M C -2.092 174.128 176.300 -0.134 0.000 1.111 218 M CA -0.756 54.149 55.300 -0.659 0.000 0.941 218 M CB 2.155 34.366 32.600 -0.647 0.000 1.671 218 M HN 0.377 nan 8.290 nan 0.000 0.470 219 V N 5.088 124.984 119.914 -0.030 0.000 2.435 219 V HA 0.595 4.716 4.120 0.002 0.000 0.290 219 V C -0.945 175.161 176.094 0.020 0.000 1.030 219 V CA -0.710 61.592 62.300 0.003 0.000 0.881 219 V CB 1.596 33.433 31.823 0.022 0.000 0.983 219 V HN 0.776 nan 8.190 nan 0.000 0.445 220 L N 6.267 127.508 121.223 0.030 0.000 2.362 220 L HA 0.763 5.104 4.340 0.002 0.000 0.275 220 L C -1.137 175.715 176.870 -0.031 0.000 0.998 220 L CA -0.437 54.427 54.840 0.041 0.000 0.820 220 L CB 1.704 43.886 42.059 0.205 0.000 1.270 220 L HN 0.614 nan 8.230 nan 0.000 0.415 221 L N 4.410 125.605 121.223 -0.047 0.000 2.349 221 L HA 0.683 5.024 4.340 0.002 0.000 0.278 221 L C -1.018 175.782 176.870 -0.116 0.000 0.996 221 L CA 0.109 54.881 54.840 -0.112 0.000 0.825 221 L CB 1.546 43.570 42.059 -0.058 0.000 1.243 221 L HN 0.825 nan 8.230 nan 0.000 0.412 222 E N 3.804 123.862 120.200 -0.238 0.000 2.292 222 E HA 0.527 4.878 4.350 0.002 0.000 0.272 222 E C -1.903 174.470 176.600 -0.378 0.000 0.881 222 E CA -0.582 55.733 56.400 -0.142 0.000 0.754 222 E CB 1.421 31.126 29.700 0.009 0.000 1.201 222 E HN 0.519 nan 8.360 nan 0.000 0.425 223 F N 2.659 122.616 119.950 0.012 0.000 2.482 223 F HA 0.491 5.019 4.527 0.002 0.000 0.331 223 F C -0.635 175.071 175.800 -0.157 0.000 1.115 223 F CA -0.682 57.298 58.000 -0.034 0.000 0.955 223 F CB 1.963 40.959 39.000 -0.008 0.000 1.136 223 F HN 0.149 nan 8.300 nan 0.000 0.452 224 V N 2.280 122.152 119.914 -0.071 0.000 2.577 224 V HA 0.636 4.757 4.120 0.002 0.000 0.303 224 V C -0.622 175.350 176.094 -0.203 0.000 1.042 224 V CA -0.631 61.436 62.300 -0.388 0.000 0.872 224 V CB 2.062 33.487 31.823 -0.662 0.000 0.998 224 V HN 0.790 nan 8.190 nan 0.000 0.423 225 T N 3.437 117.860 114.554 -0.217 0.000 2.881 225 T HA 0.720 5.071 4.350 0.002 0.000 0.290 225 T C -0.021 174.549 174.700 -0.216 0.000 1.000 225 T CA -0.317 61.688 62.100 -0.160 0.000 0.978 225 T CB 1.821 70.644 68.868 -0.075 0.000 0.997 225 T HN 0.967 nan 8.240 nan 0.000 0.443 226 A N 2.260 124.870 122.820 -0.351 0.000 2.340 226 A HA 0.938 5.259 4.320 0.002 0.000 0.268 226 A C 0.222 177.714 177.584 -0.153 0.000 1.100 226 A CA -0.316 51.486 52.037 -0.392 0.000 0.803 226 A CB 0.278 18.588 19.000 -1.149 0.000 1.043 226 A HN 1.283 nan 8.150 nan 0.000 0.488 227 A N -0.481 122.354 122.820 0.026 0.000 2.581 227 A HA 0.783 5.104 4.320 0.002 0.000 0.290 227 A C 0.545 178.280 177.584 0.251 0.000 1.119 227 A CA 0.015 52.123 52.037 0.118 0.000 0.670 227 A CB 0.204 19.268 19.000 0.105 0.000 1.280 227 A HN 2.626 nan 8.150 nan 0.000 0.425 228 G N -1.284 107.675 108.800 0.265 0.000 2.213 228 G HA2 -0.079 3.882 3.960 0.002 0.000 0.226 228 G HA3 -0.079 3.882 3.960 0.002 0.000 0.226 228 G C -0.030 174.996 174.900 0.209 0.000 0.992 228 G CA 0.216 45.512 45.100 0.327 0.000 0.632 228 G HN 1.018 nan 8.290 nan 0.000 0.511 229 I N 2.796 123.472 120.570 0.176 0.000 2.392 229 I HA 0.390 4.561 4.170 0.002 0.000 0.295 229 I C 1.198 177.498 176.117 0.304 0.000 0.985 229 I CA -0.104 61.277 61.300 0.136 0.000 1.221 229 I CB 1.027 39.011 38.000 -0.025 0.000 1.366 229 I HN 0.303 nan 8.210 nan 0.000 0.467 230 T N 2.814 117.492 114.554 0.206 0.000 2.919 230 T HA 0.249 4.600 4.350 0.002 0.000 0.302 230 T C 0.376 175.232 174.700 0.260 0.000 1.031 230 T CA -0.358 61.841 62.100 0.166 0.000 1.127 230 T CB 0.210 69.125 68.868 0.078 0.000 0.952 230 T HN 0.450 nan 8.240 nan 0.000 0.540 231 H N 0.628 119.633 119.070 -0.109 0.000 2.836 231 H HA 0.522 5.079 4.556 0.002 0.000 0.368 231 H C 1.012 176.338 175.328 -0.004 0.000 1.164 231 H CA -0.346 55.604 56.048 -0.164 0.000 1.425 231 H CB 0.515 30.116 29.762 -0.269 0.000 1.414 231 H HN 1.053 nan 8.280 nan 0.000 0.614 232 G N 0.000 108.897 108.800 0.161 0.000 5.446 232 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 232 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 232 G CA 0.000 nan 45.100 nan 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925