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 2xt2_1_A DATA FIRST_RESID 3 DATA SEQUENCE AKTLESKDYC GESFVSEDRS GQSLESIRFE DCTFRQCNFT EAELNRCKFR DATA SEQUENCE ECEFVDCNLS LISIPQTSFM EVRFVDCKML GVNWTSAQWP SVKMEGALSF DATA SEQUENCE ERCILNDSLF YGLYLAGVKM VECRIHDANF TEADCEDADF TQSDLKGSTF DATA SEQUENCE HNTKLTGASF IDAVNYHIDI FHNDIKRARF SLPEAASLLN SLDIELS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.596 177.584 0.020 0.000 1.274 3 A CA 0.000 52.038 52.037 0.002 0.000 0.836 3 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 4 K N 1.472 121.896 120.400 0.039 0.000 2.524 4 K HA 0.210 4.530 4.320 0.001 0.000 0.279 4 K C 0.122 176.763 176.600 0.068 0.000 0.993 4 K CA 0.571 56.890 56.287 0.052 0.000 1.030 4 K CB 0.199 32.735 32.500 0.061 0.000 0.891 4 K HN 0.703 nan 8.250 nan 0.000 0.488 5 T N 4.934 119.526 114.554 0.065 0.000 2.905 5 T HA -0.011 4.339 4.350 0.001 0.000 0.299 5 T C 0.325 175.094 174.700 0.116 0.000 1.024 5 T CA 0.011 62.158 62.100 0.078 0.000 1.151 5 T CB 0.059 68.966 68.868 0.064 0.000 0.987 5 T HN 0.392 nan 8.240 nan 0.000 0.535 6 L N 4.529 125.836 121.223 0.140 0.000 2.418 6 L HA 0.126 4.467 4.340 0.001 0.000 0.274 6 L C 1.548 178.541 176.870 0.204 0.000 1.135 6 L CA 0.177 55.147 54.840 0.216 0.000 0.870 6 L CB 0.363 42.546 42.059 0.208 0.000 1.154 6 L HN 0.815 nan 8.230 nan 0.000 0.462 7 E N 1.052 121.383 120.200 0.218 0.000 2.447 7 E HA 0.038 4.388 4.350 0.001 0.000 0.204 7 E C 0.481 177.120 176.600 0.065 0.000 0.977 7 E CA -0.060 56.410 56.400 0.116 0.000 0.950 7 E CB 0.954 30.704 29.700 0.084 0.000 0.975 7 E HN 0.547 nan 8.360 nan 0.000 0.496 8 S N 0.435 116.177 115.700 0.070 0.000 2.654 8 S HA 0.188 4.658 4.470 0.001 0.000 0.283 8 S C 0.697 175.197 174.600 -0.168 0.000 1.180 8 S CA -0.581 57.521 58.200 -0.164 0.000 1.021 8 S CB 0.869 63.779 63.200 -0.483 0.000 1.018 8 S HN -0.140 nan 8.310 nan 0.000 0.532 9 K N 1.892 122.155 120.400 -0.228 0.000 2.358 9 K HA 0.213 4.534 4.320 0.001 0.000 0.197 9 K C -0.310 176.104 176.600 -0.309 0.000 1.025 9 K CA 0.149 56.311 56.287 -0.207 0.000 1.104 9 K CB -0.144 32.270 32.500 -0.142 0.000 0.855 9 K HN 0.815 nan 8.250 nan 0.000 0.531 10 D N -1.133 118.986 120.400 -0.468 0.000 2.947 10 D HA 0.192 4.832 4.640 0.001 0.000 0.224 10 D C -1.175 174.738 176.300 -0.645 0.000 1.230 10 D CA -0.565 53.177 54.000 -0.430 0.000 0.871 10 D CB 1.127 41.769 40.800 -0.264 0.000 1.671 10 D HN -0.205 nan 8.370 nan 0.000 0.507 11 Y N 0.211 120.402 120.300 -0.182 0.000 2.386 11 Y HA 0.443 4.993 4.550 0.000 0.000 0.334 11 Y C -0.530 175.388 175.900 0.029 0.000 1.002 11 Y CA -0.949 57.140 58.100 -0.017 0.000 1.068 11 Y CB 2.218 40.784 38.460 0.176 0.000 1.203 11 Y HN 0.638 nan 8.280 nan 0.000 0.443 12 C N 2.254 121.630 119.300 0.127 0.000 2.482 12 C HA 0.685 5.146 4.460 0.001 0.000 0.317 12 C C 0.938 175.956 174.990 0.046 0.000 1.197 12 C CA 0.353 59.419 59.018 0.080 0.000 1.432 12 C CB 0.269 28.022 27.740 0.022 0.000 2.062 12 C HN 1.227 nan 8.230 nan 0.000 0.471 13 G N 4.353 113.172 108.800 0.031 0.000 2.160 13 G HA2 -0.207 3.754 3.960 0.001 0.000 0.251 13 G HA3 -0.207 3.754 3.960 0.001 0.000 0.251 13 G C -0.335 174.526 174.900 -0.066 0.000 1.008 13 G CA 0.893 45.983 45.100 -0.016 0.000 0.724 13 G HN 0.966 nan 8.290 nan 0.000 0.514 14 E N 0.104 120.251 120.200 -0.088 0.000 2.202 14 E HA 0.705 5.056 4.350 0.001 0.000 0.272 14 E C -0.117 176.221 176.600 -0.435 0.000 0.951 14 E CA -0.462 55.779 56.400 -0.266 0.000 0.813 14 E CB 1.066 30.591 29.700 -0.291 0.000 1.151 14 E HN 0.110 nan 8.360 nan 0.000 0.398 15 S N 2.997 118.390 115.700 -0.511 0.000 2.449 15 S HA 0.484 4.955 4.470 0.001 0.000 0.310 15 S C -1.179 173.054 174.600 -0.613 0.000 1.096 15 S CA -0.602 57.322 58.200 -0.460 0.000 1.095 15 S CB 0.290 63.344 63.200 -0.243 0.000 1.007 15 S HN 0.358 nan 8.310 nan 0.000 0.474 16 F N 1.989 121.761 119.950 -0.297 0.000 2.388 16 F HA 0.546 5.073 4.527 0.000 0.000 0.358 16 F C -0.071 175.697 175.800 -0.053 0.000 1.122 16 F CA -0.802 57.106 58.000 -0.154 0.000 1.056 16 F CB 1.216 40.144 39.000 -0.120 0.000 1.155 16 F HN 0.181 nan 8.300 nan 0.000 0.461 17 V N 2.029 122.006 119.914 0.105 0.000 2.588 17 V HA 0.344 4.464 4.120 0.001 0.000 0.304 17 V C 0.085 176.223 176.094 0.074 0.000 1.042 17 V CA -1.209 61.137 62.300 0.076 0.000 0.877 17 V CB 1.585 33.419 31.823 0.019 0.000 0.996 17 V HN 0.835 nan 8.190 nan 0.000 0.425 18 S N 2.588 118.333 115.700 0.075 0.000 3.641 18 S HA -0.177 4.293 4.470 0.001 0.000 0.346 18 S C 0.124 174.741 174.600 0.029 0.000 1.074 18 S CA 1.010 59.239 58.200 0.047 0.000 1.026 18 S CB -0.974 62.246 63.200 0.033 0.000 0.908 18 S HN 0.895 nan 8.310 nan 0.000 0.479 19 E N 1.199 121.414 120.200 0.025 0.000 2.156 19 E HA 0.296 4.646 4.350 0.001 0.000 0.279 19 E C -0.431 176.097 176.600 -0.119 0.000 0.965 19 E CA -0.751 55.636 56.400 -0.021 0.000 0.789 19 E CB 0.846 30.558 29.700 0.021 0.000 1.098 19 E HN 0.147 nan 8.360 nan 0.000 0.397 20 D N 2.993 123.331 120.400 -0.104 0.000 2.411 20 D HA 0.067 4.708 4.640 0.001 0.000 0.225 20 D C -0.053 176.137 176.300 -0.183 0.000 1.156 20 D CA -0.127 53.791 54.000 -0.138 0.000 0.874 20 D CB 0.347 41.104 40.800 -0.072 0.000 1.034 20 D HN 0.326 nan 8.370 nan 0.000 0.502 21 R N 1.922 122.215 120.500 -0.345 0.000 2.552 21 R HA 0.117 4.458 4.340 0.001 0.000 0.314 21 R C 0.514 176.698 176.300 -0.194 0.000 1.041 21 R CA -0.364 55.548 56.100 -0.314 0.000 1.076 21 R CB 0.187 30.160 30.300 -0.544 0.000 1.290 21 R HN 0.381 nan 8.270 nan 0.000 0.563 22 S N -0.328 115.288 115.700 -0.140 0.000 2.558 22 S HA 0.154 4.625 4.470 0.001 0.000 0.288 22 S C 1.406 175.995 174.600 -0.017 0.000 1.318 22 S CA 0.369 58.538 58.200 -0.051 0.000 1.056 22 S CB 1.103 64.281 63.200 -0.038 0.000 0.853 22 S HN 0.541 nan 8.310 nan 0.000 0.505 23 G N 1.746 110.552 108.800 0.009 0.000 2.196 23 G HA2 -0.289 3.671 3.960 0.001 0.000 0.268 23 G HA3 -0.289 3.671 3.960 0.001 0.000 0.268 23 G C 0.024 174.938 174.900 0.024 0.000 0.975 23 G CA 0.627 45.735 45.100 0.013 0.000 0.648 23 G HN 0.888 nan 8.290 nan 0.000 0.538 24 Q N 0.513 120.334 119.800 0.034 0.000 2.352 24 Q HA 0.492 4.832 4.340 0.001 0.000 0.260 24 Q C -0.143 175.901 176.000 0.074 0.000 0.976 24 Q CA 0.218 56.050 55.803 0.049 0.000 0.881 24 Q CB 0.972 29.739 28.738 0.049 0.000 1.235 24 Q HN 0.261 nan 8.270 nan 0.000 0.419 25 S N 2.420 118.157 115.700 0.063 0.000 2.438 25 S HA 0.398 4.868 4.470 0.001 0.000 0.293 25 S C -0.808 173.841 174.600 0.082 0.000 1.141 25 S CA -0.609 57.629 58.200 0.063 0.000 1.080 25 S CB 0.390 63.615 63.200 0.041 0.000 0.978 25 S HN 0.271 nan 8.310 nan 0.000 0.479 26 L N 3.761 125.045 121.223 0.101 0.000 2.325 26 L HA 0.469 4.809 4.340 0.001 0.000 0.281 26 L C 0.105 177.022 176.870 0.078 0.000 1.004 26 L CA 0.009 54.919 54.840 0.118 0.000 0.823 26 L CB 1.352 43.529 42.059 0.198 0.000 1.236 26 L HN 0.594 nan 8.230 nan 0.000 0.415 27 E N 1.756 121.985 120.200 0.049 0.000 2.199 27 E HA 0.387 4.738 4.350 0.001 0.000 0.265 27 E C -0.204 176.388 176.600 -0.012 0.000 0.882 27 E CA -0.373 56.037 56.400 0.017 0.000 0.759 27 E CB 1.554 31.261 29.700 0.012 0.000 1.148 27 E HN 0.608 nan 8.360 nan 0.000 0.412 28 S N 1.322 117.002 115.700 -0.033 0.000 3.491 28 S HA -0.236 4.235 4.470 0.001 0.000 0.371 28 S C 0.177 174.709 174.600 -0.112 0.000 0.980 28 S CA 0.522 58.681 58.200 -0.068 0.000 1.204 28 S CB -2.137 61.028 63.200 -0.058 0.000 0.915 28 S HN 0.515 nan 8.310 nan 0.000 0.482 29 I N 1.057 121.543 120.570 -0.141 0.000 2.331 29 I HA 0.356 4.527 4.170 0.001 0.000 0.292 29 I C 0.838 176.695 176.117 -0.433 0.000 0.998 29 I CA -0.503 60.621 61.300 -0.294 0.000 1.267 29 I CB 1.182 38.983 38.000 -0.331 0.000 1.386 29 I HN 0.303 nan 8.210 nan 0.000 0.476 30 R N 6.639 126.889 120.500 -0.417 0.000 2.207 30 R HA 0.441 4.782 4.340 0.001 0.000 0.334 30 R C -1.636 174.428 176.300 -0.393 0.000 1.013 30 R CA -0.388 55.508 56.100 -0.341 0.000 0.858 30 R CB 0.557 30.738 30.300 -0.198 0.000 1.094 30 R HN 0.372 nan 8.270 nan 0.000 0.457 31 F N 2.676 122.496 119.950 -0.215 0.000 2.426 31 F HA 0.340 4.867 4.527 0.000 0.000 0.348 31 F C 0.320 176.134 175.800 0.024 0.000 1.124 31 F CA -0.524 57.461 58.000 -0.025 0.000 1.008 31 F CB 1.730 40.715 39.000 -0.026 0.000 1.139 31 F HN 0.424 nan 8.300 nan 0.000 0.452 32 E N 2.073 122.407 120.200 0.224 0.000 2.248 32 E HA 0.186 4.536 4.350 0.001 0.000 0.267 32 E C -0.870 175.814 176.600 0.140 0.000 0.877 32 E CA -0.612 55.880 56.400 0.153 0.000 0.759 32 E CB 1.437 31.184 29.700 0.078 0.000 1.182 32 E HN 0.668 nan 8.360 nan 0.000 0.418 33 D N 1.985 122.454 120.400 0.115 0.000 2.686 33 D HA -0.191 4.450 4.640 0.001 0.000 0.235 33 D C -1.348 174.982 176.300 0.050 0.000 1.160 33 D CA 0.618 54.659 54.000 0.067 0.000 0.645 33 D CB -1.322 39.502 40.800 0.039 0.000 1.039 33 D HN 0.310 nan 8.370 nan 0.000 0.423 34 C N -0.305 119.043 119.300 0.080 0.000 2.399 34 C HA 0.824 5.285 4.460 0.001 0.000 0.348 34 C C 0.632 175.511 174.990 -0.185 0.000 1.183 34 C CA -0.574 58.416 59.018 -0.046 0.000 2.023 34 C CB 1.891 29.649 27.740 0.030 0.000 2.361 34 C HN 0.442 nan 8.230 nan 0.000 0.521 35 T N 1.441 115.789 114.554 -0.343 0.000 2.861 35 T HA 0.619 4.969 4.350 0.001 0.000 0.287 35 T C -1.114 173.291 174.700 -0.490 0.000 1.003 35 T CA -0.060 61.856 62.100 -0.308 0.000 0.977 35 T CB 0.643 69.421 68.868 -0.149 0.000 0.996 35 T HN 0.395 nan 8.240 nan 0.000 0.448 36 F N 1.868 121.696 119.950 -0.203 0.000 2.449 36 F HA 0.635 5.163 4.527 0.001 0.000 0.342 36 F C 0.550 176.367 175.800 0.029 0.000 1.127 36 F CA -1.012 56.944 58.000 -0.072 0.000 0.975 36 F CB 1.613 40.449 39.000 -0.273 0.000 1.146 36 F HN 0.141 nan 8.300 nan 0.000 0.444 37 R N 2.235 122.868 120.500 0.222 0.000 2.502 37 R HA 0.339 4.679 4.340 0.001 0.000 0.300 37 R C -0.727 175.671 176.300 0.163 0.000 0.984 37 R CA -0.584 55.613 56.100 0.162 0.000 0.882 37 R CB 1.189 31.538 30.300 0.082 0.000 1.180 37 R HN 0.814 nan 8.270 nan 0.000 0.444 38 Q N 0.642 120.541 119.800 0.164 0.000 2.475 38 Q HA -0.224 4.117 4.340 0.001 0.000 0.280 38 Q C -1.178 174.898 176.000 0.126 0.000 1.234 38 Q CA 0.749 56.629 55.803 0.129 0.000 0.873 38 Q CB -1.578 27.212 28.738 0.086 0.000 1.256 38 Q HN 0.533 nan 8.270 nan 0.000 0.475 39 C N 1.054 120.469 119.300 0.191 0.000 2.341 39 C HA 0.480 4.940 4.460 0.001 0.000 0.338 39 C C 0.690 175.717 174.990 0.062 0.000 1.257 39 C CA -0.937 58.147 59.018 0.111 0.000 1.883 39 C CB 1.065 28.950 27.740 0.240 0.000 2.334 39 C HN 0.402 nan 8.230 nan 0.000 0.524 40 N N 1.384 120.015 118.700 -0.115 0.000 2.439 40 N HA 0.361 5.101 4.740 0.001 0.000 0.249 40 N C -0.693 174.662 175.510 -0.259 0.000 1.003 40 N CA -0.358 52.642 53.050 -0.083 0.000 0.942 40 N CB 0.283 38.731 38.487 -0.065 0.000 1.115 40 N HN 0.570 nan 8.380 nan 0.000 0.505 41 F N 0.670 120.626 119.950 0.011 0.000 2.708 41 F HA 0.212 4.740 4.527 0.001 0.000 0.300 41 F C 0.931 176.708 175.800 -0.038 0.000 1.118 41 F CA -0.385 57.603 58.000 -0.019 0.000 1.307 41 F CB 0.266 39.239 39.000 -0.045 0.000 0.986 41 F HN 0.201 nan 8.300 nan 0.000 0.522 42 T N 1.939 116.543 114.554 0.084 0.000 2.822 42 T HA -0.081 4.270 4.350 0.001 0.000 0.288 42 T C 0.783 175.499 174.700 0.027 0.000 0.991 42 T CA 0.734 62.857 62.100 0.038 0.000 1.176 42 T CB -0.153 68.723 68.868 0.012 0.000 0.951 42 T HN 0.493 nan 8.240 nan 0.000 0.526 43 E N -1.083 119.122 120.200 0.008 0.000 2.971 43 E HA -0.258 4.093 4.350 0.001 0.000 0.278 43 E C 0.449 177.059 176.600 0.017 0.000 1.009 43 E CA 0.295 56.692 56.400 -0.004 0.000 0.862 43 E CB -1.528 28.167 29.700 -0.009 0.000 1.436 43 E HN 0.831 nan 8.360 nan 0.000 0.434 44 A N 0.975 123.829 122.820 0.058 0.000 2.386 44 A HA 0.288 4.608 4.320 0.001 0.000 0.246 44 A C 0.275 177.885 177.584 0.042 0.000 1.089 44 A CA 0.172 52.264 52.037 0.091 0.000 0.790 44 A CB 0.423 19.567 19.000 0.240 0.000 1.042 44 A HN 0.212 nan 8.150 nan 0.000 0.497 45 E N 0.362 120.591 120.200 0.049 0.000 2.165 45 E HA 0.452 4.803 4.350 0.001 0.000 0.266 45 E C -1.438 175.188 176.600 0.044 0.000 0.889 45 E CA -0.219 56.194 56.400 0.021 0.000 0.756 45 E CB 1.595 31.303 29.700 0.015 0.000 1.131 45 E HN 0.502 nan 8.360 nan 0.000 0.411 46 L N 3.725 124.963 121.223 0.025 0.000 2.297 46 L HA 0.373 4.714 4.340 0.001 0.000 0.277 46 L C -0.556 176.331 176.870 0.029 0.000 1.040 46 L CA -0.815 54.062 54.840 0.061 0.000 0.867 46 L CB 0.284 42.395 42.059 0.088 0.000 1.244 46 L HN 0.341 nan 8.230 nan 0.000 0.433 47 N N 4.406 123.122 118.700 0.026 0.000 2.439 47 N HA 0.213 4.954 4.740 0.001 0.000 0.249 47 N C 0.364 175.868 175.510 -0.009 0.000 1.003 47 N CA -0.430 52.622 53.050 0.003 0.000 0.942 47 N CB 1.293 39.783 38.487 0.006 0.000 1.115 47 N HN 0.410 nan 8.380 nan 0.000 0.505 48 R N 0.256 120.741 120.500 -0.025 0.000 3.416 48 R HA -0.202 4.139 4.340 0.001 0.000 0.263 48 R C -0.744 175.520 176.300 -0.059 0.000 1.053 48 R CA 0.282 56.358 56.100 -0.041 0.000 0.705 48 R CB -1.900 28.381 30.300 -0.031 0.000 1.124 48 R HN 0.585 nan 8.270 nan 0.000 0.444 49 C N -0.359 118.905 119.300 -0.060 0.000 2.411 49 C HA 0.516 4.977 4.460 0.001 0.000 0.358 49 C C 0.465 175.349 174.990 -0.178 0.000 1.349 49 C CA -0.347 58.602 59.018 -0.114 0.000 2.326 49 C CB 1.319 29.023 27.740 -0.060 0.000 2.166 49 C HN 0.426 nan 8.230 nan 0.000 0.609 50 K N -0.060 120.166 120.400 -0.291 0.000 2.501 50 K HA 0.610 4.930 4.320 0.001 0.000 0.252 50 K C -1.712 174.675 176.600 -0.355 0.000 0.934 50 K CA -0.041 56.108 56.287 -0.230 0.000 0.797 50 K CB 1.500 33.921 32.500 -0.131 0.000 1.270 50 K HN 0.452 nan 8.250 nan 0.000 0.431 51 F N 2.084 121.989 119.950 -0.076 0.000 2.507 51 F HA 0.489 5.016 4.527 0.001 0.000 0.328 51 F C -0.034 175.821 175.800 0.091 0.000 1.136 51 F CA -0.921 57.121 58.000 0.070 0.000 0.930 51 F CB 1.536 40.559 39.000 0.039 0.000 1.166 51 F HN 0.086 nan 8.300 nan 0.000 0.436 52 R N 2.662 123.315 120.500 0.255 0.000 2.513 52 R HA 0.309 4.649 4.340 0.001 0.000 0.301 52 R C -0.481 175.921 176.300 0.170 0.000 0.968 52 R CA -0.792 55.415 56.100 0.179 0.000 0.872 52 R CB 1.625 31.992 30.300 0.111 0.000 1.177 52 R HN 0.701 nan 8.270 nan 0.000 0.444 53 E N 0.542 120.826 120.200 0.140 0.000 2.252 53 E HA -0.201 4.150 4.350 0.001 0.000 0.218 53 E C -0.648 176.019 176.600 0.110 0.000 1.253 53 E CA 0.674 57.134 56.400 0.099 0.000 0.705 53 E CB -1.673 28.071 29.700 0.073 0.000 1.172 53 E HN 0.559 nan 8.360 nan 0.000 0.369 54 C N 0.086 119.474 119.300 0.147 0.000 2.470 54 C HA 0.640 5.100 4.460 0.001 0.000 0.341 54 C C 0.750 175.763 174.990 0.038 0.000 1.190 54 C CA -0.625 58.477 59.018 0.140 0.000 1.904 54 C CB 1.830 29.767 27.740 0.329 0.000 2.354 54 C HN 0.489 nan 8.230 nan 0.000 0.509 55 E N 0.396 120.586 120.200 -0.017 0.000 2.248 55 E HA 0.603 4.953 4.350 0.001 0.000 0.267 55 E C -1.897 174.673 176.600 -0.050 0.000 0.877 55 E CA -0.356 56.026 56.400 -0.030 0.000 0.759 55 E CB 1.069 30.760 29.700 -0.015 0.000 1.182 55 E HN 0.569 nan 8.360 nan 0.000 0.418 56 F N 3.082 122.988 119.950 -0.073 0.000 2.449 56 F HA 0.409 4.936 4.527 0.001 0.000 0.342 56 F C -0.503 175.362 175.800 0.108 0.000 1.127 56 F CA -0.842 57.204 58.000 0.078 0.000 0.975 56 F CB 1.786 40.807 39.000 0.035 0.000 1.146 56 F HN 0.138 nan 8.300 nan 0.000 0.444 57 V N 2.723 122.798 119.914 0.269 0.000 2.487 57 V HA 0.264 4.385 4.120 0.001 0.000 0.298 57 V C -0.294 175.921 176.094 0.202 0.000 1.028 57 V CA -0.860 61.558 62.300 0.197 0.000 0.860 57 V CB 1.499 33.396 31.823 0.123 0.000 0.991 57 V HN 0.800 nan 8.190 nan 0.000 0.427 58 D N 2.651 123.161 120.400 0.184 0.000 2.689 58 D HA -0.192 4.449 4.640 0.001 0.000 0.237 58 D C -0.258 176.153 176.300 0.185 0.000 1.148 58 D CA 0.617 54.710 54.000 0.156 0.000 0.656 58 D CB -0.861 40.010 40.800 0.117 0.000 1.050 58 D HN 0.610 nan 8.370 nan 0.000 0.426 59 C N 0.892 120.338 119.300 0.244 0.000 2.397 59 C HA 0.553 5.014 4.460 0.001 0.000 0.343 59 C C 0.656 175.770 174.990 0.207 0.000 1.188 59 C CA -1.048 58.137 59.018 0.279 0.000 1.992 59 C CB 1.413 29.426 27.740 0.455 0.000 2.358 59 C HN 0.467 nan 8.230 nan 0.000 0.518 60 N N 1.719 120.528 118.700 0.182 0.000 2.462 60 N HA 0.392 5.132 4.740 0.001 0.000 0.242 60 N C -0.555 175.037 175.510 0.137 0.000 1.010 60 N CA -0.230 52.892 53.050 0.120 0.000 0.939 60 N CB 0.517 39.051 38.487 0.078 0.000 1.127 60 N HN 0.554 nan 8.380 nan 0.000 0.509 61 L N 1.634 122.894 121.223 0.062 0.000 3.017 61 L HA 0.305 4.646 4.340 0.001 0.000 0.255 61 L C 0.448 177.276 176.870 -0.069 0.000 1.247 61 L CA -0.139 54.696 54.840 -0.008 0.000 1.038 61 L CB 0.038 41.995 42.059 -0.171 0.000 1.380 61 L HN 0.288 nan 8.230 nan 0.000 0.548 62 S N 0.951 116.632 115.700 -0.032 0.000 2.546 62 S HA 0.221 4.691 4.470 0.001 0.000 0.290 62 S C 1.152 175.709 174.600 -0.071 0.000 1.290 62 S CA -0.226 57.939 58.200 -0.057 0.000 1.069 62 S CB 0.256 63.437 63.200 -0.033 0.000 0.846 62 S HN 0.406 nan 8.310 nan 0.000 0.495 63 L N 0.536 121.696 121.223 -0.106 0.000 4.179 63 L HA -0.208 4.132 4.340 0.001 0.000 0.418 63 L C 0.427 177.227 176.870 -0.118 0.000 1.168 63 L CA -0.090 54.684 54.840 -0.109 0.000 0.972 63 L CB -1.681 40.336 42.059 -0.070 0.000 2.005 63 L HN 0.647 nan 8.230 nan 0.000 0.935 64 I N 0.342 120.820 120.570 -0.154 0.000 2.692 64 I HA 0.074 4.245 4.170 0.001 0.000 0.284 64 I C 0.944 176.938 176.117 -0.204 0.000 1.159 64 I CA 0.587 61.792 61.300 -0.158 0.000 1.423 64 I CB 0.925 38.802 38.000 -0.205 0.000 1.380 64 I HN 0.109 nan 8.210 nan 0.000 0.580 65 S N 7.637 123.252 115.700 -0.142 0.000 2.489 65 S HA 0.489 4.960 4.470 0.001 0.000 0.291 65 S C 0.211 174.734 174.600 -0.129 0.000 1.151 65 S CA -0.597 57.521 58.200 -0.137 0.000 1.082 65 S CB 1.078 64.233 63.200 -0.076 0.000 1.019 65 S HN 0.579 nan 8.310 nan 0.000 0.492 66 I N -0.292 120.191 120.570 -0.146 0.000 3.241 66 I HA 0.360 4.531 4.170 0.001 0.000 0.333 66 I C -2.749 173.334 176.117 -0.057 0.000 1.534 66 I CA -2.186 59.057 61.300 -0.095 0.000 0.979 66 I CB 0.754 38.686 38.000 -0.113 0.000 1.497 66 I HN 0.256 nan 8.210 nan 0.000 0.530 67 P HA -0.026 nan 4.420 nan 0.000 0.264 67 P C 0.033 177.317 177.300 -0.027 0.000 1.193 67 P CA 0.851 63.936 63.100 -0.024 0.000 0.763 67 P CB 0.824 32.515 31.700 -0.015 0.000 0.810 68 Q N -1.445 118.339 119.800 -0.027 0.000 2.439 68 Q HA -0.154 4.186 4.340 0.001 0.000 0.247 68 Q C -0.120 175.838 176.000 -0.070 0.000 0.899 68 Q CA 1.351 57.131 55.803 -0.037 0.000 1.201 68 Q CB -2.942 25.785 28.738 -0.019 0.000 1.608 68 Q HN 0.528 nan 8.270 nan 0.000 0.563 69 T N 0.504 115.005 114.554 -0.089 0.000 2.845 69 T HA 0.394 4.745 4.350 0.001 0.000 0.288 69 T C 0.098 174.665 174.700 -0.222 0.000 0.980 69 T CA -0.009 62.007 62.100 -0.140 0.000 1.071 69 T CB 1.658 70.453 68.868 -0.120 0.000 0.941 69 T HN 0.204 nan 8.240 nan 0.000 0.487 70 S N 2.365 117.914 115.700 -0.252 0.000 2.451 70 S HA 0.682 5.152 4.470 0.001 0.000 0.301 70 S C -1.266 173.196 174.600 -0.230 0.000 1.116 70 S CA -0.734 57.352 58.200 -0.189 0.000 1.093 70 S CB -0.016 63.131 63.200 -0.088 0.000 1.017 70 S HN 0.480 nan 8.310 nan 0.000 0.482 71 F N 4.270 124.244 119.950 0.039 0.000 2.477 71 F HA 0.576 5.103 4.527 0.001 0.000 0.335 71 F C 0.187 176.075 175.800 0.148 0.000 1.130 71 F CA -0.664 57.433 58.000 0.161 0.000 0.948 71 F CB 1.797 40.910 39.000 0.189 0.000 1.154 71 F HN 0.303 nan 8.300 nan 0.000 0.439 72 M N 3.289 123.070 119.600 0.302 0.000 2.213 72 M HA 0.338 4.818 4.480 0.001 0.000 0.286 72 M C -0.802 175.606 176.300 0.181 0.000 1.008 72 M CA -0.662 54.770 55.300 0.222 0.000 0.937 72 M CB 2.017 34.716 32.600 0.165 0.000 1.600 72 M HN 0.494 nan 8.290 nan 0.000 0.450 73 E N 0.330 120.612 120.200 0.138 0.000 2.287 73 E HA -0.112 4.239 4.350 0.001 0.000 0.229 73 E C -1.391 175.253 176.600 0.074 0.000 1.194 73 E CA 0.325 56.776 56.400 0.085 0.000 0.704 73 E CB -1.589 28.158 29.700 0.078 0.000 1.216 73 E HN 0.479 nan 8.360 nan 0.000 0.381 74 V N 0.791 120.735 119.914 0.051 0.000 2.459 74 V HA 0.495 4.615 4.120 0.001 0.000 0.295 74 V C 0.658 176.588 176.094 -0.273 0.000 1.029 74 V CA -0.632 61.632 62.300 -0.061 0.000 0.874 74 V CB 2.116 33.965 31.823 0.043 0.000 0.985 74 V HN 0.255 nan 8.190 nan 0.000 0.438 75 R N 3.813 124.120 120.500 -0.320 0.000 2.494 75 R HA 0.639 4.979 4.340 0.001 0.000 0.305 75 R C -1.845 174.207 176.300 -0.413 0.000 0.959 75 R CA -0.459 55.465 56.100 -0.293 0.000 0.864 75 R CB 1.176 31.407 30.300 -0.115 0.000 1.159 75 R HN 0.528 nan 8.270 nan 0.000 0.446 76 F N 3.891 123.760 119.950 -0.134 0.000 2.449 76 F HA 0.446 4.974 4.527 0.001 0.000 0.342 76 F C -0.481 175.351 175.800 0.054 0.000 1.127 76 F CA -0.839 57.153 58.000 -0.014 0.000 0.975 76 F CB 2.181 41.124 39.000 -0.096 0.000 1.146 76 F HN 0.069 nan 8.300 nan 0.000 0.444 77 V N 2.718 122.781 119.914 0.250 0.000 2.531 77 V HA 0.313 4.434 4.120 0.001 0.000 0.301 77 V C -0.499 175.703 176.094 0.180 0.000 1.034 77 V CA -1.162 61.246 62.300 0.180 0.000 0.865 77 V CB 1.609 33.503 31.823 0.119 0.000 0.995 77 V HN 0.808 nan 8.190 nan 0.000 0.424 78 D N 1.629 122.121 120.400 0.153 0.000 2.800 78 D HA -0.171 4.469 4.640 0.001 0.000 0.232 78 D C 0.005 176.391 176.300 0.144 0.000 1.137 78 D CA 0.723 54.800 54.000 0.127 0.000 0.718 78 D CB -0.835 40.029 40.800 0.107 0.000 1.084 78 D HN 0.607 nan 8.370 nan 0.000 0.432 79 C N 0.771 120.174 119.300 0.172 0.000 2.358 79 C HA 0.383 4.843 4.460 0.001 0.000 0.342 79 C C 0.975 176.025 174.990 0.100 0.000 1.234 79 C CA -0.823 58.294 59.018 0.165 0.000 1.969 79 C CB 1.490 29.368 27.740 0.231 0.000 2.346 79 C HN 0.047 nan 8.230 nan 0.000 0.525 80 K N 2.848 123.292 120.400 0.073 0.000 2.276 80 K HA 0.439 4.759 4.320 0.001 0.000 0.285 80 K C -0.249 176.351 176.600 0.001 0.000 1.062 80 K CA 0.362 56.667 56.287 0.030 0.000 0.918 80 K CB 0.556 33.072 32.500 0.025 0.000 1.055 80 K HN 0.647 nan 8.250 nan 0.000 0.477 81 M N 4.925 124.508 119.600 -0.030 0.000 3.402 81 M HA 0.171 4.652 4.480 0.001 0.000 0.372 81 M C -1.145 175.104 176.300 -0.087 0.000 1.610 81 M CA -0.705 54.548 55.300 -0.077 0.000 0.650 81 M CB 0.432 32.975 32.600 -0.095 0.000 1.421 81 M HN 0.224 nan 8.290 nan 0.000 0.493 82 L N 1.215 122.392 121.223 -0.077 0.000 2.456 82 L HA 0.411 4.751 4.340 0.001 0.000 0.272 82 L C 1.485 178.288 176.870 -0.112 0.000 1.189 82 L CA 1.236 56.027 54.840 -0.082 0.000 0.846 82 L CB 0.343 42.367 42.059 -0.059 0.000 1.111 82 L HN 0.796 nan 8.230 nan 0.000 0.475 83 G N 2.187 110.913 108.800 -0.124 0.000 2.179 83 G HA2 -0.218 3.742 3.960 0.001 0.000 0.257 83 G HA3 -0.218 3.742 3.960 0.001 0.000 0.257 83 G C 0.151 174.936 174.900 -0.191 0.000 1.010 83 G CA 0.143 45.160 45.100 -0.137 0.000 0.736 83 G HN 0.445 nan 8.290 nan 0.000 0.513 84 V N 0.849 120.612 119.914 -0.252 0.000 2.555 84 V HA 0.271 4.391 4.120 0.001 0.000 0.286 84 V C 0.803 176.645 176.094 -0.420 0.000 1.044 84 V CA -0.444 61.613 62.300 -0.405 0.000 1.026 84 V CB 1.557 33.004 31.823 -0.626 0.000 0.981 84 V HN 0.408 nan 8.190 nan 0.000 0.480 85 N N 4.148 122.625 118.700 -0.371 0.000 2.555 85 N HA 0.117 4.858 4.740 0.001 0.000 0.244 85 N C 0.380 175.736 175.510 -0.256 0.000 1.114 85 N CA -0.262 52.634 53.050 -0.257 0.000 0.963 85 N CB 0.229 38.627 38.487 -0.149 0.000 1.276 85 N HN 0.672 nan 8.380 nan 0.000 0.510 86 W N 0.921 122.118 121.300 -0.173 0.000 2.611 86 W HA -0.058 4.603 4.660 0.001 0.000 0.251 86 W C 2.247 178.921 176.519 0.258 0.000 1.265 86 W CA 0.886 58.284 57.345 0.087 0.000 1.295 86 W CB -0.247 29.329 29.460 0.193 0.000 1.129 86 W HN 0.520 nan 8.180 nan 0.000 0.630 87 T N -3.086 111.573 114.554 0.175 0.000 3.072 87 T HA -0.101 4.249 4.350 0.001 0.000 0.266 87 T C 1.628 176.462 174.700 0.223 0.000 1.127 87 T CA 1.290 63.466 62.100 0.127 0.000 1.107 87 T CB -0.505 68.196 68.868 -0.278 0.000 0.910 87 T HN 0.099 nan 8.240 nan 0.000 0.513 88 S N 0.252 116.044 115.700 0.153 0.000 2.556 88 S HA 0.649 5.119 4.470 0.001 0.000 0.216 88 S C 0.981 175.633 174.600 0.086 0.000 0.970 88 S CA -0.278 57.985 58.200 0.105 0.000 0.912 88 S CB -0.174 63.046 63.200 0.033 0.000 0.790 88 S HN 0.758 nan 8.310 nan 0.000 0.504 89 A N 1.494 124.384 122.820 0.116 0.000 2.386 89 A HA 0.512 4.833 4.320 0.001 0.000 0.246 89 A C 0.256 177.686 177.584 -0.257 0.000 1.089 89 A CA -0.313 51.660 52.037 -0.106 0.000 0.790 89 A CB 0.046 18.923 19.000 -0.205 0.000 1.042 89 A HN 0.440 nan 8.150 nan 0.000 0.497 90 Q N -0.012 119.603 119.800 -0.308 0.000 2.295 90 Q HA 0.392 4.732 4.340 0.001 0.000 0.259 90 Q C -1.827 173.950 176.000 -0.372 0.000 0.976 90 Q CA 0.533 56.215 55.803 -0.202 0.000 0.923 90 Q CB 0.312 28.990 28.738 -0.100 0.000 1.185 90 Q HN 0.528 nan 8.270 nan 0.000 0.410 91 W N 6.137 127.526 121.300 0.148 0.000 2.532 91 W HA 0.466 5.127 4.660 0.001 0.000 0.321 91 W C -1.811 174.774 176.519 0.110 0.000 1.037 91 W CA -1.919 55.522 57.345 0.159 0.000 1.220 91 W CB 1.142 30.705 29.460 0.172 0.000 1.361 91 W HN 0.607 nan 8.180 nan 0.000 0.468 92 P HA 0.011 nan 4.420 nan 0.000 0.272 92 P C 0.698 178.079 177.300 0.135 0.000 1.230 92 P CA 0.087 63.293 63.100 0.176 0.000 0.788 92 P CB 1.714 33.510 31.700 0.159 0.000 0.949 93 S N 0.801 116.548 115.700 0.080 0.000 2.368 93 S HA -0.027 4.444 4.470 0.001 0.000 0.224 93 S C 0.801 175.401 174.600 -0.001 0.000 1.029 93 S CA 0.310 58.533 58.200 0.037 0.000 0.988 93 S CB -0.556 62.663 63.200 0.032 0.000 0.838 93 S HN 0.337 nan 8.310 nan 0.000 0.462 94 V N 2.716 122.641 119.914 0.018 0.000 2.539 94 V HA 0.085 4.205 4.120 0.001 0.000 0.300 94 V C 0.331 176.406 176.094 -0.032 0.000 1.019 94 V CA 0.363 62.666 62.300 0.004 0.000 1.160 94 V CB -0.064 31.781 31.823 0.036 0.000 0.901 94 V HN 0.294 nan 8.190 nan 0.000 0.481 95 K N 5.837 126.172 120.400 -0.109 0.000 2.290 95 K HA 0.503 4.823 4.320 0.001 0.000 0.250 95 K C -0.520 176.050 176.600 -0.051 0.000 1.092 95 K CA -0.076 56.039 56.287 -0.288 0.000 1.006 95 K CB 0.282 32.496 32.500 -0.475 0.000 1.549 95 K HN 0.705 nan 8.250 nan 0.000 0.436 96 M N 2.458 122.135 119.600 0.128 0.000 2.294 96 M HA 0.254 4.735 4.480 0.001 0.000 0.335 96 M C -0.230 176.245 176.300 0.292 0.000 1.079 96 M CA -0.670 54.743 55.300 0.188 0.000 0.982 96 M CB 1.866 34.542 32.600 0.127 0.000 1.651 96 M HN 0.367 nan 8.290 nan 0.000 0.437 97 E N 0.903 121.227 120.200 0.207 0.000 2.422 97 E HA 0.180 4.531 4.350 0.001 0.000 0.260 97 E C 0.910 177.544 176.600 0.055 0.000 1.108 97 E CA 0.823 57.282 56.400 0.100 0.000 0.943 97 E CB 0.531 30.255 29.700 0.039 0.000 0.961 97 E HN 1.006 nan 8.360 nan 0.000 0.443 98 G N 1.338 110.134 108.800 -0.007 0.000 2.143 98 G HA2 -0.361 3.599 3.960 0.001 0.000 0.248 98 G HA3 -0.361 3.599 3.960 0.001 0.000 0.248 98 G C 0.914 175.828 174.900 0.022 0.000 0.991 98 G CA 0.563 45.654 45.100 -0.015 0.000 0.689 98 G HN 0.634 nan 8.290 nan 0.000 0.522 99 A N -1.066 121.800 122.820 0.076 0.000 1.978 99 A HA 0.448 4.768 4.320 0.001 0.000 0.220 99 A C 1.249 178.889 177.584 0.094 0.000 1.170 99 A CA 1.545 53.663 52.037 0.135 0.000 0.636 99 A CB 0.009 19.161 19.000 0.253 0.000 0.810 99 A HN 0.923 nan 8.150 nan 0.000 0.448 100 L N -1.178 120.059 121.223 0.023 0.000 2.370 100 L HA 0.577 4.918 4.340 0.001 0.000 0.266 100 L C -0.338 176.424 176.870 -0.181 0.000 1.002 100 L CA -0.542 54.238 54.840 -0.100 0.000 0.818 100 L CB 2.347 44.336 42.059 -0.116 0.000 1.325 100 L HN 0.122 nan 8.230 nan 0.000 0.418 101 S N 1.495 116.997 115.700 -0.330 0.000 2.575 101 S HA 0.749 5.220 4.470 0.001 0.000 0.278 101 S C -1.468 172.934 174.600 -0.330 0.000 1.139 101 S CA -0.472 57.595 58.200 -0.221 0.000 0.954 101 S CB 0.979 64.109 63.200 -0.116 0.000 1.054 101 S HN 0.355 nan 8.310 nan 0.000 0.483 102 F N 1.815 121.781 119.950 0.027 0.000 2.529 102 F HA 0.630 5.158 4.527 0.001 0.000 0.320 102 F C 0.196 176.016 175.800 0.034 0.000 1.118 102 F CA -0.511 57.534 58.000 0.075 0.000 0.915 102 F CB 2.155 41.155 39.000 0.000 0.000 1.161 102 F HN 0.705 nan 8.300 nan 0.000 0.445 103 E N 2.682 123.017 120.200 0.224 0.000 2.246 103 E HA 0.476 4.827 4.350 0.001 0.000 0.266 103 E C -0.514 176.167 176.600 0.136 0.000 0.880 103 E CA -0.723 55.759 56.400 0.137 0.000 0.762 103 E CB 0.974 30.724 29.700 0.084 0.000 1.180 103 E HN 0.641 nan 8.360 nan 0.000 0.416 104 R N 1.389 121.954 120.500 0.107 0.000 3.416 104 R HA -0.191 4.149 4.340 0.001 0.000 0.263 104 R C -0.828 175.535 176.300 0.105 0.000 1.053 104 R CA 0.653 56.808 56.100 0.092 0.000 0.705 104 R CB -2.657 27.689 30.300 0.078 0.000 1.124 104 R HN 0.430 nan 8.270 nan 0.000 0.444 105 C N 0.229 119.603 119.300 0.124 0.000 2.365 105 C HA 0.555 5.015 4.460 0.001 0.000 0.349 105 C C 1.210 176.230 174.990 0.049 0.000 1.191 105 C CA -0.746 58.341 59.018 0.115 0.000 2.114 105 C CB 0.962 28.816 27.740 0.189 0.000 2.367 105 C HN 0.352 nan 8.230 nan 0.000 0.530 106 I N 3.015 123.599 120.570 0.022 0.000 2.291 106 I HA 0.171 4.342 4.170 0.001 0.000 0.290 106 I C 0.391 176.487 176.117 -0.036 0.000 1.050 106 I CA 0.319 61.604 61.300 -0.025 0.000 1.245 106 I CB 0.453 38.431 38.000 -0.037 0.000 1.405 106 I HN 0.575 nan 8.210 nan 0.000 0.478 107 L N 5.081 126.280 121.223 -0.041 0.000 2.769 107 L HA 0.217 4.557 4.340 0.001 0.000 0.240 107 L C 0.263 177.109 176.870 -0.039 0.000 1.163 107 L CA -0.359 54.452 54.840 -0.048 0.000 0.962 107 L CB -0.655 41.376 42.059 -0.048 0.000 1.258 107 L HN 0.571 nan 8.230 nan 0.000 0.513 108 N N 1.597 120.271 118.700 -0.043 0.000 2.293 108 N HA -0.096 4.645 4.740 0.001 0.000 0.253 108 N C 0.442 175.921 175.510 -0.051 0.000 1.248 108 N CA 0.739 53.777 53.050 -0.021 0.000 0.845 108 N CB 0.176 38.647 38.487 -0.026 0.000 1.073 108 N HN 0.160 nan 8.380 nan 0.000 0.464 109 D N -1.537 118.834 120.400 -0.048 0.000 3.077 109 D HA -0.163 4.478 4.640 0.001 0.000 0.212 109 D C -0.747 175.453 176.300 -0.166 0.000 1.125 109 D CA 0.811 54.760 54.000 -0.085 0.000 0.970 109 D CB -1.467 39.293 40.800 -0.066 0.000 1.110 109 D HN 0.411 nan 8.370 nan 0.000 0.419 110 S N -0.073 115.475 115.700 -0.254 0.000 2.572 110 S HA 0.320 4.790 4.470 0.001 0.000 0.279 110 S C 0.475 174.719 174.600 -0.592 0.000 1.341 110 S CA -0.349 57.556 58.200 -0.493 0.000 1.043 110 S CB 0.931 63.626 63.200 -0.842 0.000 0.887 110 S HN 0.122 nan 8.310 nan 0.000 0.516 111 L N 3.271 124.171 121.223 -0.538 0.000 2.276 111 L HA 0.422 4.763 4.340 0.001 0.000 0.286 111 L C -0.193 176.352 176.870 -0.543 0.000 1.024 111 L CA 0.353 54.968 54.840 -0.376 0.000 0.826 111 L CB 0.148 42.109 42.059 -0.163 0.000 1.211 111 L HN 0.619 nan 8.230 nan 0.000 0.422 112 F N 1.332 121.111 119.950 -0.285 0.000 2.688 112 F HA 0.236 4.763 4.527 0.001 0.000 0.310 112 F C 0.339 175.986 175.800 -0.255 0.000 1.098 112 F CA -1.052 56.737 58.000 -0.350 0.000 1.228 112 F CB -0.504 38.122 39.000 -0.622 0.000 1.042 112 F HN 0.340 nan 8.300 nan 0.000 0.557 113 Y N -0.739 119.572 120.300 0.019 0.000 2.610 113 Y HA 0.456 5.006 4.550 0.001 0.000 0.332 113 Y C 1.282 177.211 175.900 0.047 0.000 1.201 113 Y CA -0.802 57.322 58.100 0.041 0.000 1.465 113 Y CB -0.068 38.408 38.460 0.026 0.000 1.283 113 Y HN 0.263 nan 8.280 nan 0.000 0.563 114 G N 2.750 111.677 108.800 0.212 0.000 2.175 114 G HA2 -0.286 3.675 3.960 0.001 0.000 0.265 114 G HA3 -0.286 3.675 3.960 0.001 0.000 0.265 114 G C -0.188 174.720 174.900 0.012 0.000 0.979 114 G CA 0.349 45.527 45.100 0.130 0.000 0.663 114 G HN 0.760 nan 8.290 nan 0.000 0.533 115 L N -0.748 120.430 121.223 -0.076 0.000 2.375 115 L HA 0.491 4.831 4.340 0.001 0.000 0.271 115 L C 0.749 177.508 176.870 -0.186 0.000 1.107 115 L CA -1.391 53.292 54.840 -0.261 0.000 0.806 115 L CB 0.848 42.623 42.059 -0.473 0.000 1.146 115 L HN 0.135 nan 8.230 nan 0.000 0.447 116 Y N 3.068 123.161 120.300 -0.344 0.000 2.531 116 Y HA 0.258 4.809 4.550 0.001 0.000 0.347 116 Y C 0.155 175.904 175.900 -0.253 0.000 1.024 116 Y CA 0.016 57.990 58.100 -0.211 0.000 1.306 116 Y CB 0.219 38.608 38.460 -0.117 0.000 1.149 116 Y HN 0.403 nan 8.280 nan 0.000 0.527 117 L N 6.502 127.333 121.223 -0.653 0.000 3.289 117 L HA 0.452 4.793 4.340 0.001 0.000 0.291 117 L C 0.665 177.196 176.870 -0.566 0.000 1.279 117 L CA -0.510 54.017 54.840 -0.522 0.000 1.025 117 L CB -0.041 41.804 42.059 -0.357 0.000 1.413 117 L HN 0.732 nan 8.230 nan 0.000 0.593 118 A N 0.024 122.279 122.820 -0.942 0.000 2.540 118 A HA 0.405 4.726 4.320 0.001 0.000 0.239 118 A C 1.525 178.913 177.584 -0.326 0.000 1.061 118 A CA 0.901 52.600 52.037 -0.564 0.000 0.758 118 A CB -0.112 18.579 19.000 -0.515 0.000 0.991 118 A HN 0.731 nan 8.150 nan 0.000 0.502 119 G N 1.045 109.700 108.800 -0.241 0.000 2.166 119 G HA2 -0.184 3.776 3.960 0.001 0.000 0.260 119 G HA3 -0.184 3.776 3.960 0.001 0.000 0.260 119 G C 0.294 175.068 174.900 -0.211 0.000 0.986 119 G CA 0.312 45.298 45.100 -0.191 0.000 0.683 119 G HN 1.347 nan 8.290 nan 0.000 0.527 120 V N 0.752 120.505 119.914 -0.269 0.000 2.614 120 V HA 0.277 4.397 4.120 0.001 0.000 0.291 120 V C 0.913 176.819 176.094 -0.314 0.000 1.049 120 V CA 0.101 62.256 62.300 -0.241 0.000 1.038 120 V CB 1.406 33.088 31.823 -0.235 0.000 0.980 120 V HN 0.310 nan 8.190 nan 0.000 0.481 121 K N 5.715 125.995 120.400 -0.200 0.000 2.227 121 K HA 0.560 4.881 4.320 0.001 0.000 0.280 121 K C -0.576 175.969 176.600 -0.092 0.000 1.041 121 K CA -0.150 56.015 56.287 -0.203 0.000 0.905 121 K CB 0.975 33.408 32.500 -0.111 0.000 1.068 121 K HN 0.584 nan 8.250 nan 0.000 0.470 122 M N 3.760 123.218 119.600 -0.237 0.000 2.126 122 M HA 0.197 4.677 4.480 0.001 0.000 0.217 122 M C -1.134 175.140 176.300 -0.043 0.000 0.873 122 M CA -0.625 54.629 55.300 -0.076 0.000 0.707 122 M CB 1.395 33.916 32.600 -0.131 0.000 1.515 122 M HN 0.147 nan 8.290 nan 0.000 0.369 123 V N 1.626 121.541 119.914 0.002 0.000 2.435 123 V HA 0.268 4.388 4.120 0.001 0.000 0.290 123 V C 0.885 177.009 176.094 0.049 0.000 1.030 123 V CA -0.175 62.127 62.300 0.003 0.000 0.881 123 V CB 1.464 33.275 31.823 -0.020 0.000 0.983 123 V HN 0.862 nan 8.190 nan 0.000 0.445 124 E N 1.389 121.624 120.200 0.057 0.000 2.440 124 E HA -0.236 4.115 4.350 0.001 0.000 0.246 124 E C -0.182 176.463 176.600 0.075 0.000 1.165 124 E CA 0.198 56.638 56.400 0.066 0.000 0.726 124 E CB -0.643 29.090 29.700 0.055 0.000 1.271 124 E HN 0.759 nan 8.360 nan 0.000 0.397 125 C N 0.043 119.395 119.300 0.088 0.000 2.365 125 C HA 0.458 4.918 4.460 0.001 0.000 0.349 125 C C 0.866 175.899 174.990 0.072 0.000 1.191 125 C CA -0.728 58.337 59.018 0.079 0.000 2.114 125 C CB 1.148 28.936 27.740 0.082 0.000 2.367 125 C HN 0.318 nan 8.230 nan 0.000 0.530 126 R N 2.158 122.668 120.500 0.017 0.000 2.216 126 R HA 0.501 4.842 4.340 0.001 0.000 0.332 126 R C -0.941 175.345 176.300 -0.023 0.000 1.056 126 R CA 0.029 56.095 56.100 -0.057 0.000 0.901 126 R CB 0.144 30.319 30.300 -0.208 0.000 1.039 126 R HN 0.751 nan 8.270 nan 0.000 0.456 127 I N 5.170 125.802 120.570 0.104 0.000 2.905 127 I HA 0.184 4.355 4.170 0.001 0.000 0.297 127 I C -0.401 175.881 176.117 0.275 0.000 1.358 127 I CA -0.480 60.929 61.300 0.181 0.000 0.975 127 I CB 0.537 38.703 38.000 0.278 0.000 1.857 127 I HN 0.553 nan 8.210 nan 0.000 0.612 128 H N 4.020 123.124 119.070 0.058 0.000 2.548 128 H HA 0.141 4.698 4.556 0.001 0.000 0.331 128 H C -0.137 175.197 175.328 0.010 0.000 1.093 128 H CA -0.692 55.373 56.048 0.029 0.000 1.367 128 H CB 1.004 30.771 29.762 0.009 0.000 1.455 128 H HN 0.406 nan 8.280 nan 0.000 0.519 129 D N 0.280 120.742 120.400 0.103 0.000 2.837 129 D HA -0.167 4.474 4.640 0.001 0.000 0.230 129 D C -0.029 176.273 176.300 0.004 0.000 1.152 129 D CA 0.770 54.788 54.000 0.030 0.000 0.736 129 D CB -1.156 39.658 40.800 0.023 0.000 1.084 129 D HN 0.627 nan 8.370 nan 0.000 0.429 130 A N 0.267 123.100 122.820 0.021 0.000 2.279 130 A HA 0.561 4.882 4.320 0.001 0.000 0.303 130 A C 0.405 177.921 177.584 -0.114 0.000 1.108 130 A CA -0.417 51.574 52.037 -0.078 0.000 0.830 130 A CB 1.047 20.012 19.000 -0.059 0.000 1.106 130 A HN 0.094 nan 8.150 nan 0.000 0.493 131 N N 0.349 118.923 118.700 -0.210 0.000 2.476 131 N HA 0.442 5.183 4.740 0.001 0.000 0.257 131 N C -1.222 174.195 175.510 -0.155 0.000 0.970 131 N CA -0.493 52.497 53.050 -0.100 0.000 0.938 131 N CB 0.301 38.799 38.487 0.018 0.000 1.144 131 N HN 0.416 nan 8.380 nan 0.000 0.500 132 F N 0.472 120.395 119.950 -0.045 0.000 2.639 132 F HA 0.243 4.770 4.527 0.001 0.000 0.302 132 F C 1.003 176.861 175.800 0.096 0.000 1.097 132 F CA -0.315 57.692 58.000 0.011 0.000 1.294 132 F CB 0.233 39.107 39.000 -0.211 0.000 1.027 132 F HN 0.217 nan 8.300 nan 0.000 0.550 133 T N 1.487 116.189 114.554 0.247 0.000 2.891 133 T HA -0.088 4.262 4.350 0.001 0.000 0.296 133 T C 0.849 175.694 174.700 0.243 0.000 1.025 133 T CA 0.773 63.022 62.100 0.248 0.000 1.149 133 T CB 0.051 69.035 68.868 0.194 0.000 1.007 133 T HN 0.486 nan 8.240 nan 0.000 0.528 134 E N -1.171 119.148 120.200 0.198 0.000 3.547 134 E HA -0.258 4.092 4.350 0.001 0.000 0.300 134 E C 0.334 177.029 176.600 0.158 0.000 0.857 134 E CA 0.484 56.978 56.400 0.157 0.000 1.039 134 E CB -1.172 28.616 29.700 0.147 0.000 1.524 134 E HN 0.831 nan 8.360 nan 0.000 0.457 135 A N 1.290 124.226 122.820 0.193 0.000 2.371 135 A HA 0.247 4.567 4.320 0.001 0.000 0.257 135 A C 0.080 177.733 177.584 0.116 0.000 1.089 135 A CA -0.065 52.060 52.037 0.146 0.000 0.794 135 A CB 0.621 19.740 19.000 0.199 0.000 1.029 135 A HN 0.133 nan 8.150 nan 0.000 0.488 136 D N 1.411 121.839 120.400 0.046 0.000 2.411 136 D HA 0.265 4.905 4.640 0.001 0.000 0.225 136 D C -0.186 176.055 176.300 -0.097 0.000 1.156 136 D CA -0.239 53.766 54.000 0.009 0.000 0.874 136 D CB 0.110 40.942 40.800 0.054 0.000 1.034 136 D HN 0.296 nan 8.370 nan 0.000 0.502 137 C N 4.207 123.497 119.300 -0.017 0.000 2.470 137 C HA 0.210 4.670 4.460 0.001 0.000 0.311 137 C C 0.849 175.788 174.990 -0.084 0.000 1.387 137 C CA -0.785 58.202 59.018 -0.052 0.000 1.783 137 C CB -1.750 26.062 27.740 0.120 0.000 2.416 137 C HN 0.592 nan 8.230 nan 0.000 0.558 138 E N 1.742 121.889 120.200 -0.088 0.000 2.529 138 E HA -0.060 4.291 4.350 0.001 0.000 0.259 138 E C 0.048 176.575 176.600 -0.122 0.000 0.966 138 E CA 0.794 57.151 56.400 -0.071 0.000 0.937 138 E CB 0.213 29.894 29.700 -0.032 0.000 0.923 138 E HN 0.442 nan 8.360 nan 0.000 0.468 139 D N 0.801 121.130 120.400 -0.118 0.000 3.059 139 D HA -0.229 4.411 4.640 0.001 0.000 0.220 139 D C -0.245 175.915 176.300 -0.232 0.000 1.169 139 D CA 1.106 55.017 54.000 -0.149 0.000 0.902 139 D CB -1.614 39.119 40.800 -0.112 0.000 1.116 139 D HN 0.547 nan 8.370 nan 0.000 0.417 140 A N 0.269 122.910 122.820 -0.299 0.000 2.386 140 A HA 0.352 4.672 4.320 0.001 0.000 0.246 140 A C 0.341 177.562 177.584 -0.604 0.000 1.089 140 A CA 0.233 51.972 52.037 -0.498 0.000 0.790 140 A CB 0.612 19.226 19.000 -0.642 0.000 1.042 140 A HN 0.056 nan 8.150 nan 0.000 0.497 141 D N 0.128 120.089 120.400 -0.731 0.000 2.462 141 D HA 0.478 5.119 4.640 0.001 0.000 0.245 141 D C -0.979 174.852 176.300 -0.780 0.000 1.122 141 D CA -0.278 53.358 54.000 -0.608 0.000 0.864 141 D CB 0.382 40.969 40.800 -0.355 0.000 1.098 141 D HN 0.247 nan 8.370 nan 0.000 0.541 142 F N 1.033 120.684 119.950 -0.498 0.000 2.639 142 F HA 0.168 4.695 4.527 0.001 0.000 0.300 142 F C 1.251 176.907 175.800 -0.240 0.000 1.109 142 F CA -0.334 57.414 58.000 -0.420 0.000 1.335 142 F CB 0.163 38.732 39.000 -0.717 0.000 1.014 142 F HN 0.113 nan 8.300 nan 0.000 0.537 143 T N 1.714 116.206 114.554 -0.103 0.000 2.849 143 T HA -0.120 4.231 4.350 0.001 0.000 0.289 143 T C 0.881 175.602 174.700 0.034 0.000 1.010 143 T CA 0.775 62.855 62.100 -0.032 0.000 1.161 143 T CB 0.155 68.990 68.868 -0.054 0.000 0.989 143 T HN 0.464 nan 8.240 nan 0.000 0.523 144 Q N 0.089 119.934 119.800 0.076 0.000 2.406 144 Q HA -0.183 4.157 4.340 0.001 0.000 0.236 144 Q C 0.035 176.107 176.000 0.118 0.000 0.799 144 Q CA 0.683 56.541 55.803 0.093 0.000 1.286 144 Q CB -1.347 27.428 28.738 0.063 0.000 1.615 144 Q HN 0.668 nan 8.270 nan 0.000 0.621 145 S N 0.620 116.412 115.700 0.154 0.000 2.610 145 S HA 0.244 4.714 4.470 0.001 0.000 0.273 145 S C -0.210 174.518 174.600 0.214 0.000 1.274 145 S CA -0.655 57.652 58.200 0.179 0.000 1.023 145 S CB 1.298 64.629 63.200 0.217 0.000 0.962 145 S HN 0.209 nan 8.310 nan 0.000 0.523 146 D N 1.731 122.252 120.400 0.201 0.000 2.396 146 D HA 0.232 4.873 4.640 0.001 0.000 0.225 146 D C -0.088 176.383 176.300 0.286 0.000 1.121 146 D CA -0.269 53.868 54.000 0.229 0.000 0.853 146 D CB 0.271 41.217 40.800 0.244 0.000 1.043 146 D HN 0.350 nan 8.370 nan 0.000 0.500 147 L N 3.309 124.686 121.223 0.257 0.000 2.741 147 L HA 0.177 4.518 4.340 0.001 0.000 0.237 147 L C 1.102 178.055 176.870 0.140 0.000 1.178 147 L CA -0.318 54.679 54.840 0.261 0.000 0.973 147 L CB -0.163 42.107 42.059 0.351 0.000 1.255 147 L HN 0.273 nan 8.230 nan 0.000 0.498 148 K N 0.941 121.354 120.400 0.022 0.000 2.473 148 K HA 0.039 4.359 4.320 0.001 0.000 0.277 148 K C 1.280 177.760 176.600 -0.200 0.000 1.052 148 K CA 1.070 57.229 56.287 -0.213 0.000 1.114 148 K CB 0.098 32.327 32.500 -0.453 0.000 0.869 148 K HN 0.292 nan 8.250 nan 0.000 0.481 149 G N 2.475 111.131 108.800 -0.239 0.000 2.184 149 G HA2 -0.282 3.679 3.960 0.001 0.000 0.264 149 G HA3 -0.282 3.679 3.960 0.001 0.000 0.264 149 G C 0.013 174.875 174.900 -0.063 0.000 0.975 149 G CA 0.418 45.420 45.100 -0.163 0.000 0.642 149 G HN 0.636 nan 8.290 nan 0.000 0.536 150 S N 0.798 116.494 115.700 -0.007 0.000 2.564 150 S HA 0.529 4.999 4.470 0.001 0.000 0.278 150 S C 0.495 175.070 174.600 -0.042 0.000 1.333 150 S CA 0.460 58.669 58.200 0.015 0.000 1.048 150 S CB 1.259 64.520 63.200 0.102 0.000 0.900 150 S HN 0.403 nan 8.310 nan 0.000 0.505 151 T N 3.822 118.329 114.554 -0.077 0.000 2.749 151 T HA 0.455 4.806 4.350 0.001 0.000 0.287 151 T C -0.784 173.823 174.700 -0.155 0.000 0.970 151 T CA -0.148 61.931 62.100 -0.035 0.000 0.980 151 T CB -0.057 68.816 68.868 0.007 0.000 0.924 151 T HN 0.320 nan 8.240 nan 0.000 0.456 152 F N 3.050 123.115 119.950 0.191 0.000 2.402 152 F HA 0.457 4.984 4.527 0.001 0.000 0.355 152 F C 0.392 176.323 175.800 0.218 0.000 1.123 152 F CA -0.793 57.310 58.000 0.172 0.000 1.021 152 F CB 1.025 40.051 39.000 0.042 0.000 1.160 152 F HN 0.591 nan 8.300 nan 0.000 0.451 153 H N 3.404 122.618 119.070 0.239 0.000 3.149 153 H HA 0.291 4.847 4.556 0.001 0.000 0.334 153 H C -0.142 175.290 175.328 0.173 0.000 1.000 153 H CA -1.057 55.095 56.048 0.172 0.000 1.415 153 H CB 0.517 30.340 29.762 0.102 0.000 1.819 153 H HN 0.538 nan 8.280 nan 0.000 0.486 154 N N 3.124 121.694 118.700 -0.217 0.000 2.710 154 N HA -0.168 4.573 4.740 0.001 0.000 0.249 154 N C -0.700 174.841 175.510 0.051 0.000 1.059 154 N CA 1.593 54.580 53.050 -0.104 0.000 0.720 154 N CB -0.937 37.439 38.487 -0.184 0.000 0.983 154 N HN 0.623 nan 8.380 nan 0.000 0.544 155 T N 0.762 115.400 114.554 0.140 0.000 2.817 155 T HA 0.158 4.508 4.350 0.001 0.000 0.293 155 T C 0.882 175.669 174.700 0.145 0.000 0.964 155 T CA -0.448 61.774 62.100 0.203 0.000 1.085 155 T CB 2.068 71.160 68.868 0.373 0.000 0.921 155 T HN 0.081 nan 8.240 nan 0.000 0.502 156 K N 3.485 123.958 120.400 0.121 0.000 2.310 156 K HA 0.246 4.567 4.320 0.001 0.000 0.290 156 K C 0.066 176.716 176.600 0.084 0.000 1.077 156 K CA -0.196 56.141 56.287 0.083 0.000 0.922 156 K CB -0.003 32.537 32.500 0.066 0.000 1.057 156 K HN 0.576 nan 8.250 nan 0.000 0.479 157 L N 3.856 125.123 121.223 0.073 0.000 3.014 157 L HA 0.118 4.458 4.340 0.001 0.000 0.263 157 L C -0.078 176.818 176.870 0.044 0.000 1.207 157 L CA -0.339 54.549 54.840 0.079 0.000 1.017 157 L CB 0.877 42.996 42.059 0.099 0.000 1.360 157 L HN 0.607 nan 8.230 nan 0.000 0.560 158 T N 1.206 115.776 114.554 0.027 0.000 2.750 158 T HA 0.111 4.461 4.350 0.001 0.000 0.277 158 T C 1.346 176.037 174.700 -0.015 0.000 0.996 158 T CA 1.133 63.240 62.100 0.012 0.000 1.195 158 T CB 0.435 69.311 68.868 0.013 0.000 0.963 158 T HN 0.652 nan 8.240 nan 0.000 0.516 159 G N 2.320 111.108 108.800 -0.021 0.000 2.166 159 G HA2 -0.122 3.838 3.960 0.001 0.000 0.260 159 G HA3 -0.122 3.838 3.960 0.001 0.000 0.260 159 G C 0.318 175.158 174.900 -0.101 0.000 0.986 159 G CA 0.043 45.112 45.100 -0.052 0.000 0.683 159 G HN 1.214 nan 8.290 nan 0.000 0.527 160 A N -0.426 122.331 122.820 -0.105 0.000 2.332 160 A HA 0.765 5.085 4.320 0.001 0.000 0.258 160 A C 0.768 178.176 177.584 -0.292 0.000 1.087 160 A CA 0.893 52.810 52.037 -0.199 0.000 0.802 160 A CB 0.959 19.877 19.000 -0.136 0.000 1.042 160 A HN 1.628 nan 8.150 nan 0.000 0.489 161 S N -0.083 115.368 115.700 -0.414 0.000 2.456 161 S HA 0.620 5.090 4.470 0.001 0.000 0.316 161 S C -0.723 173.535 174.600 -0.570 0.000 1.089 161 S CA -0.488 57.469 58.200 -0.405 0.000 1.101 161 S CB -0.116 62.917 63.200 -0.278 0.000 0.995 161 S HN 0.470 nan 8.310 nan 0.000 0.468 162 F N 3.996 123.640 119.950 -0.510 0.000 2.708 162 F HA 0.452 4.980 4.527 0.001 0.000 0.300 162 F C 0.408 176.096 175.800 -0.186 0.000 1.118 162 F CA -0.566 57.187 58.000 -0.413 0.000 1.307 162 F CB 0.181 38.677 39.000 -0.841 0.000 0.986 162 F HN 0.455 nan 8.300 nan 0.000 0.522 163 I N 2.171 122.716 120.570 -0.042 0.000 2.742 163 I HA -0.159 4.012 4.170 0.001 0.000 0.287 163 I C 0.462 176.628 176.117 0.082 0.000 1.186 163 I CA 0.838 62.155 61.300 0.028 0.000 1.417 163 I CB 0.103 38.094 38.000 -0.014 0.000 1.377 163 I HN 0.324 nan 8.210 nan 0.000 0.556 164 D N 2.815 123.294 120.400 0.131 0.000 3.046 164 D HA -0.188 4.453 4.640 0.001 0.000 0.210 164 D C 0.351 176.757 176.300 0.177 0.000 1.124 164 D CA 1.252 55.330 54.000 0.131 0.000 0.986 164 D CB -1.028 39.821 40.800 0.082 0.000 1.118 164 D HN 0.657 nan 8.370 nan 0.000 0.416 165 A N 0.077 123.056 122.820 0.265 0.000 2.386 165 A HA 0.555 4.875 4.320 0.001 0.000 0.248 165 A C 0.720 178.533 177.584 0.383 0.000 1.082 165 A CA 0.204 52.450 52.037 0.348 0.000 0.789 165 A CB 0.951 20.226 19.000 0.458 0.000 1.025 165 A HN 0.567 nan 8.150 nan 0.000 0.490 166 V N -0.735 119.339 119.914 0.267 0.000 2.914 166 V HA 0.664 4.785 4.120 0.001 0.000 0.314 166 V C -0.002 176.103 176.094 0.019 0.000 1.084 166 V CA -0.794 61.555 62.300 0.082 0.000 0.963 166 V CB 1.583 33.440 31.823 0.058 0.000 1.025 166 V HN 1.012 nan 8.190 nan 0.000 0.432 167 N N 0.188 118.778 118.700 -0.184 0.000 2.776 167 N HA -0.183 4.558 4.740 0.001 0.000 0.250 167 N C -0.506 174.955 175.510 -0.082 0.000 1.112 167 N CA 1.519 54.480 53.050 -0.148 0.000 0.733 167 N CB -1.886 36.551 38.487 -0.084 0.000 1.097 167 N HN 1.131 nan 8.380 nan 0.000 0.558 168 Y N -0.872 119.469 120.300 0.068 0.000 2.304 168 Y HA 0.543 5.093 4.550 0.001 0.000 0.328 168 Y C 0.635 176.626 175.900 0.151 0.000 1.123 168 Y CA -0.652 57.492 58.100 0.074 0.000 1.218 168 Y CB 0.577 38.994 38.460 -0.073 0.000 1.207 168 Y HN 0.091 nan 8.280 nan 0.000 0.495 169 H N 4.871 124.059 119.070 0.196 0.000 2.623 169 H HA 0.532 5.089 4.556 0.001 0.000 0.299 169 H C -1.021 174.389 175.328 0.136 0.000 1.052 169 H CA -0.603 55.510 56.048 0.108 0.000 1.231 169 H CB 0.837 30.646 29.762 0.078 0.000 1.389 169 H HN 0.629 nan 8.280 nan 0.000 0.469 170 I N 3.284 123.916 120.570 0.102 0.000 2.468 170 I HA 0.028 4.198 4.170 0.001 0.000 0.284 170 I C -0.483 175.583 176.117 -0.085 0.000 1.038 170 I CA -0.670 60.605 61.300 -0.040 0.000 1.083 170 I CB 1.842 39.647 38.000 -0.326 0.000 1.223 170 I HN 0.539 nan 8.210 nan 0.000 0.443 171 D N 7.079 127.477 120.400 -0.003 0.000 2.336 171 D HA 0.153 4.794 4.640 0.001 0.000 0.249 171 D C 1.244 177.499 176.300 -0.076 0.000 1.213 171 D CA -0.229 53.767 54.000 -0.006 0.000 0.870 171 D CB 1.157 42.036 40.800 0.133 0.000 1.076 171 D HN 0.602 nan 8.370 nan 0.000 0.483 172 I N 0.430 120.823 120.570 -0.294 0.000 2.916 172 I HA -0.090 4.080 4.170 0.001 0.000 0.267 172 I C 0.550 176.408 176.117 -0.432 0.000 1.263 172 I CA 0.640 61.680 61.300 -0.434 0.000 1.471 172 I CB -0.306 37.317 38.000 -0.628 0.000 1.089 172 I HN 0.065 nan 8.210 nan 0.000 0.468 173 F N 0.576 120.523 119.950 -0.006 0.000 2.727 173 F HA 0.236 4.763 4.527 0.001 0.000 0.302 173 F C 1.598 177.255 175.800 -0.238 0.000 1.097 173 F CA 0.160 58.102 58.000 -0.097 0.000 1.330 173 F CB -0.457 38.483 39.000 -0.100 0.000 1.084 173 F HN 0.189 nan 8.300 nan 0.000 0.578 174 H N -1.215 117.918 119.070 0.106 0.000 2.916 174 H HA 0.334 4.891 4.556 0.001 0.000 0.262 174 H C -0.132 175.201 175.328 0.009 0.000 1.178 174 H CA 0.086 56.176 56.048 0.069 0.000 1.090 174 H CB 0.548 30.387 29.762 0.128 0.000 1.657 174 H HN 0.123 nan 8.280 nan 0.000 0.601 175 N N 0.669 119.417 118.700 0.080 0.000 2.647 175 N HA 0.107 4.848 4.740 0.001 0.000 0.266 175 N C -1.198 174.326 175.510 0.023 0.000 1.373 175 N CA -0.542 52.539 53.050 0.052 0.000 0.807 175 N CB 2.344 40.866 38.487 0.060 0.000 1.513 175 N HN 0.012 nan 8.380 nan 0.000 0.505 176 D N 1.650 122.069 120.400 0.032 0.000 2.359 176 D HA 0.296 4.937 4.640 0.001 0.000 0.230 176 D C 0.888 177.204 176.300 0.026 0.000 1.118 176 D CA -0.114 53.902 54.000 0.025 0.000 0.844 176 D CB 1.058 41.878 40.800 0.032 0.000 1.059 176 D HN 0.477 nan 8.370 nan 0.000 0.493 177 I N -1.578 119.002 120.570 0.017 0.000 4.050 177 I HA 0.195 4.365 4.170 0.001 0.000 0.327 177 I C 0.239 176.387 176.117 0.051 0.000 1.473 177 I CA -0.651 60.674 61.300 0.041 0.000 1.124 177 I CB 0.250 38.268 38.000 0.030 0.000 1.129 177 I HN -0.222 nan 8.210 nan 0.000 0.428 178 K N 3.215 123.633 120.400 0.030 0.000 2.491 178 K HA 0.117 4.437 4.320 0.001 0.000 0.279 178 K C 0.227 176.844 176.600 0.028 0.000 1.026 178 K CA 0.191 56.494 56.287 0.027 0.000 1.070 178 K CB 0.291 32.803 32.500 0.019 0.000 0.887 178 K HN 0.421 nan 8.250 nan 0.000 0.481 179 R N -1.171 119.348 120.500 0.031 0.000 3.954 179 R HA -0.203 4.137 4.340 0.001 0.000 0.422 179 R C 0.037 176.342 176.300 0.007 0.000 1.091 179 R CA 0.883 56.994 56.100 0.018 0.000 1.168 179 R CB -2.048 28.254 30.300 0.002 0.000 1.752 179 R HN 0.753 nan 8.270 nan 0.000 0.547 180 A N 1.841 124.683 122.820 0.036 0.000 2.445 180 A HA 0.426 4.746 4.320 0.001 0.000 0.242 180 A C 0.357 177.884 177.584 -0.095 0.000 1.075 180 A CA 0.054 52.069 52.037 -0.037 0.000 0.777 180 A CB 0.321 19.345 19.000 0.041 0.000 1.013 180 A HN 0.234 nan 8.150 nan 0.000 0.493 181 R N 0.550 120.851 120.500 -0.332 0.000 2.393 181 R HA 0.617 4.957 4.340 0.001 0.000 0.310 181 R C -1.691 174.314 176.300 -0.493 0.000 0.968 181 R CA -0.043 55.912 56.100 -0.241 0.000 0.867 181 R CB 1.216 31.419 30.300 -0.163 0.000 1.124 181 R HN 0.632 nan 8.270 nan 0.000 0.450 182 F N -0.520 119.438 119.950 0.013 0.000 2.613 182 F HA 0.403 4.930 4.527 0.001 0.000 0.314 182 F C -0.005 175.824 175.800 0.048 0.000 1.075 182 F CA -0.834 57.180 58.000 0.023 0.000 0.945 182 F CB 2.460 41.440 39.000 -0.034 0.000 1.310 182 F HN 0.276 nan 8.300 nan 0.000 0.467 183 S N 2.667 118.539 115.700 0.287 0.000 2.502 183 S HA 0.542 5.013 4.470 0.001 0.000 0.304 183 S C -0.918 173.782 174.600 0.167 0.000 1.097 183 S CA -0.715 57.594 58.200 0.181 0.000 1.045 183 S CB 1.337 64.624 63.200 0.145 0.000 1.019 183 S HN 0.275 nan 8.310 nan 0.000 0.481 184 L N 4.448 125.735 121.223 0.106 0.000 2.439 184 L HA 0.253 4.593 4.340 0.001 0.000 0.269 184 L C -0.574 176.332 176.870 0.060 0.000 1.179 184 L CA -1.212 53.669 54.840 0.068 0.000 0.828 184 L CB -0.202 41.881 42.059 0.041 0.000 1.106 184 L HN 0.538 nan 8.230 nan 0.000 0.467 185 P HA -0.062 nan 4.420 nan 0.000 0.227 185 P C 1.033 178.341 177.300 0.013 0.000 1.161 185 P CA 0.374 63.487 63.100 0.021 0.000 0.788 185 P CB 0.537 32.241 31.700 0.007 0.000 0.822 186 E N 1.366 121.586 120.200 0.034 0.000 2.118 186 E HA -0.136 4.215 4.350 0.001 0.000 0.195 186 E C 2.050 178.654 176.600 0.007 0.000 0.992 186 E CA 1.386 57.776 56.400 -0.017 0.000 0.804 186 E CB -0.959 28.747 29.700 0.009 0.000 0.741 186 E HN 0.208 nan 8.360 nan 0.000 0.458 187 A N 0.343 123.242 122.820 0.133 0.000 2.186 187 A HA -0.068 4.252 4.320 0.001 0.000 0.219 187 A C 2.269 179.820 177.584 -0.054 0.000 1.159 187 A CA 1.503 53.596 52.037 0.094 0.000 0.680 187 A CB -0.762 18.299 19.000 0.101 0.000 0.787 187 A HN 0.363 nan 8.150 nan 0.000 0.467 188 A N 0.548 123.339 122.820 -0.049 0.000 2.024 188 A HA -0.107 4.214 4.320 0.001 0.000 0.220 188 A C 2.427 179.948 177.584 -0.105 0.000 1.164 188 A CA 2.041 54.034 52.037 -0.073 0.000 0.643 188 A CB -0.936 18.031 19.000 -0.054 0.000 0.806 188 A HN 1.084 nan 8.150 nan 0.000 0.451 189 S N 0.089 115.715 115.700 -0.124 0.000 2.440 189 S HA -0.104 4.366 4.470 0.001 0.000 0.238 189 S C 1.742 176.245 174.600 -0.161 0.000 1.010 189 S CA 1.355 59.464 58.200 -0.151 0.000 0.972 189 S CB -0.739 62.337 63.200 -0.206 0.000 0.774 189 S HN 0.501 nan 8.310 nan 0.000 0.501 190 L N 0.447 121.558 121.223 -0.188 0.000 2.191 190 L HA 0.038 4.378 4.340 0.001 0.000 0.212 190 L C 2.297 179.029 176.870 -0.230 0.000 1.103 190 L CA 0.932 55.608 54.840 -0.273 0.000 0.769 190 L CB -0.587 41.207 42.059 -0.441 0.000 0.908 190 L HN 0.350 nan 8.230 nan 0.000 0.438 191 L N -0.216 120.905 121.223 -0.170 0.000 2.465 191 L HA -0.113 4.228 4.340 0.001 0.000 0.224 191 L C 1.874 178.686 176.870 -0.097 0.000 1.145 191 L CA 0.214 54.979 54.840 -0.125 0.000 0.834 191 L CB -0.559 41.446 42.059 -0.090 0.000 0.944 191 L HN 0.353 nan 8.230 nan 0.000 0.451 192 N N -0.350 118.281 118.700 -0.115 0.000 2.443 192 N HA -0.117 4.623 4.740 0.001 0.000 0.184 192 N C 1.834 177.305 175.510 -0.066 0.000 1.037 192 N CA 1.024 54.016 53.050 -0.097 0.000 0.896 192 N CB -0.080 38.324 38.487 -0.139 0.000 0.959 192 N HN 0.233 nan 8.380 nan 0.000 0.442 193 S N 0.341 115.993 115.700 -0.080 0.000 2.474 193 S HA 0.053 4.524 4.470 0.001 0.000 0.235 193 S C 0.932 175.612 174.600 0.133 0.000 0.997 193 S CA 0.385 58.581 58.200 -0.007 0.000 0.949 193 S CB 0.176 63.266 63.200 -0.184 0.000 0.766 193 S HN 0.226 nan 8.310 nan 0.000 0.517 194 L N 1.717 122.984 121.223 0.074 0.000 2.322 194 L HA 0.393 4.734 4.340 0.001 0.000 0.279 194 L C -0.087 176.816 176.870 0.056 0.000 1.036 194 L CA -0.687 54.224 54.840 0.118 0.000 0.807 194 L CB 0.927 43.035 42.059 0.081 0.000 1.226 194 L HN -0.098 nan 8.230 nan 0.000 0.433 195 D N 4.072 124.503 120.400 0.052 0.000 2.619 195 D HA 0.312 4.952 4.640 0.001 0.000 0.224 195 D C -0.471 175.836 176.300 0.012 0.000 1.133 195 D CA -0.096 53.917 54.000 0.022 0.000 1.017 195 D CB -0.201 40.609 40.800 0.016 0.000 1.077 195 D HN 0.367 nan 8.370 nan 0.000 0.503 196 I N -2.347 118.226 120.570 0.006 0.000 3.108 196 I HA 0.598 4.769 4.170 0.001 0.000 0.312 196 I C -0.531 175.581 176.117 -0.008 0.000 1.095 196 I CA -1.158 60.141 61.300 -0.001 0.000 1.000 196 I CB 2.118 40.118 38.000 -0.000 0.000 1.229 196 I HN -0.211 nan 8.210 nan 0.000 0.454 197 E N 2.584 122.778 120.200 -0.009 0.000 2.134 197 E HA 0.502 4.853 4.350 0.001 0.000 0.278 197 E C -1.242 175.349 176.600 -0.014 0.000 0.959 197 E CA -0.677 55.716 56.400 -0.012 0.000 0.783 197 E CB 2.233 31.926 29.700 -0.010 0.000 1.095 197 E HN 0.327 nan 8.360 nan 0.000 0.399 198 L N 2.378 123.590 121.223 -0.018 0.000 2.332 198 L HA 0.551 4.891 4.340 0.001 0.000 0.269 198 L C -0.349 176.510 176.870 -0.018 0.000 1.016 198 L CA -0.013 54.815 54.840 -0.020 0.000 0.809 198 L CB 1.691 43.734 42.059 -0.028 0.000 1.280 198 L HN 0.726 nan 8.230 nan 0.000 0.447 199 S N 0.000 115.690 115.700 -0.017 0.000 2.498 199 S HA 0.000 4.470 4.470 0.001 0.000 0.327 199 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 199 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517