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 1lt3_1_A DATA FIRST_RESID 4 DATA SEQUENCE RLYRADSRPP DEIKRSGGLM PRGHNEYFDR GTQMNIcLYD HARGTQTGFV DATA SEQUENCE RYDDGYVSTS LSLRSAHLAG QSILSGYSTY YIYVIATAPN MFNVNDVLGV DATA SEQUENCE YSPHPYEQEV SALGGIPYSQ IYGWYRVNFG VIDERLHRNR EYRDRYYRNL DATA SEQUENCE NIAPAEDGYR LAcFPPDHQA WREEPWIHHA PQGcGXXXXX XXGDTcNEET DATA SEQUENCE QNLSTIYLRE YQSKVKRQIF SDYQSEVDIY NRI 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.069 176.300 -0.385 0.000 0.893 4 R CA 0.000 55.923 56.100 -0.295 0.000 0.921 4 R CB 0.000 30.073 30.300 -0.379 0.000 0.687 5 L N 1.906 122.853 121.223 -0.460 0.000 2.319 5 L HA 0.670 5.011 4.340 0.001 0.000 0.267 5 L C -0.884 175.648 176.870 -0.563 0.000 1.011 5 L CA -0.996 53.656 54.840 -0.314 0.000 0.818 5 L CB 1.344 43.345 42.059 -0.097 0.000 1.316 5 L HN 0.468 nan 8.230 nan 0.000 0.432 6 Y N 0.281 120.649 120.300 0.114 0.000 2.512 6 Y HA 0.678 5.228 4.550 0.001 0.000 0.348 6 Y C -0.411 175.590 175.900 0.168 0.000 0.990 6 Y CA -0.840 57.355 58.100 0.158 0.000 1.033 6 Y CB 2.051 40.600 38.460 0.148 0.000 1.259 6 Y HN 0.377 nan 8.280 nan 0.000 0.461 7 R N 1.719 122.436 120.500 0.361 0.000 2.510 7 R HA 0.799 5.140 4.340 0.001 0.000 0.287 7 R C -1.564 174.937 176.300 0.335 0.000 1.084 7 R CA -0.707 55.573 56.100 0.299 0.000 0.934 7 R CB 1.267 31.718 30.300 0.251 0.000 1.201 7 R HN 0.878 nan 8.270 nan 0.000 0.431 8 A N 3.306 126.275 122.820 0.249 0.000 2.363 8 A HA 0.375 4.696 4.320 0.001 0.000 0.270 8 A C -0.686 176.986 177.584 0.147 0.000 1.121 8 A CA 0.004 52.182 52.037 0.236 0.000 0.800 8 A CB 0.655 19.734 19.000 0.133 0.000 1.052 8 A HN 0.757 nan 8.150 nan 0.000 0.493 9 D N 0.790 121.315 120.400 0.208 0.000 2.886 9 D HA 0.215 4.856 4.640 0.001 0.000 0.216 9 D C 0.916 177.275 176.300 0.099 0.000 1.256 9 D CA 0.340 54.412 54.000 0.120 0.000 0.844 9 D CB 1.991 42.971 40.800 0.302 0.000 1.669 9 D HN 0.425 nan 8.370 nan 0.000 0.513 10 S N 2.425 118.018 115.700 -0.178 0.000 2.428 10 S HA 0.006 4.476 4.470 0.001 0.000 0.230 10 S C 0.905 175.551 174.600 0.078 0.000 1.014 10 S CA 0.215 58.314 58.200 -0.167 0.000 0.957 10 S CB -0.015 62.862 63.200 -0.539 0.000 0.784 10 S HN 0.371 nan 8.310 nan 0.000 0.499 11 R N 3.523 124.087 120.500 0.106 0.000 2.404 11 R HA 0.229 4.570 4.340 0.001 0.000 0.315 11 R C -2.444 173.909 176.300 0.089 0.000 1.032 11 R CA -1.372 54.794 56.100 0.111 0.000 0.992 11 R CB -0.050 30.311 30.300 0.102 0.000 0.959 11 R HN 0.397 nan 8.270 nan 0.000 0.428 12 P HA 0.075 nan 4.420 nan 0.000 0.272 12 P C -2.244 174.804 177.300 -0.419 0.000 1.223 12 P CA -1.628 61.288 63.100 -0.307 0.000 0.784 12 P CB 0.822 32.463 31.700 -0.098 0.000 0.923 13 P HA -0.233 nan 4.420 nan 0.000 0.217 13 P C 1.213 178.279 177.300 -0.390 0.000 1.151 13 P CA 1.851 64.498 63.100 -0.755 0.000 0.849 13 P CB -0.198 30.814 31.700 -1.147 0.000 0.787 14 D N -0.775 119.465 120.400 -0.267 0.000 2.234 14 D HA -0.156 4.484 4.640 0.001 0.000 0.205 14 D C 1.830 178.025 176.300 -0.175 0.000 0.962 14 D CA 0.824 54.720 54.000 -0.173 0.000 0.855 14 D CB -0.630 40.115 40.800 -0.091 0.000 0.951 14 D HN 0.279 nan 8.370 nan 0.000 0.500 15 E N 0.351 120.452 120.200 -0.164 0.000 2.046 15 E HA -0.122 4.229 4.350 0.001 0.000 0.190 15 E C 2.217 178.718 176.600 -0.165 0.000 0.982 15 E CA 0.333 56.660 56.400 -0.123 0.000 0.800 15 E CB 0.102 29.758 29.700 -0.073 0.000 0.756 15 E HN 0.052 nan 8.360 nan 0.000 0.449 16 I N 1.890 122.330 120.570 -0.217 0.000 2.264 16 I HA -0.270 3.901 4.170 0.001 0.000 0.248 16 I C 2.461 178.383 176.117 -0.325 0.000 1.111 16 I CA 1.460 62.613 61.300 -0.245 0.000 1.382 16 I CB -1.063 36.746 38.000 -0.317 0.000 1.060 16 I HN 0.195 nan 8.210 nan 0.000 0.418 17 K N 0.985 121.103 120.400 -0.471 0.000 2.062 17 K HA -0.115 4.206 4.320 0.001 0.000 0.205 17 K C 2.284 178.650 176.600 -0.391 0.000 1.051 17 K CA 0.941 56.770 56.287 -0.763 0.000 0.941 17 K CB 0.025 32.110 32.500 -0.691 0.000 0.719 17 K HN 0.161 nan 8.250 nan 0.000 0.440 18 R N -0.040 120.319 120.500 -0.236 0.000 2.120 18 R HA -0.038 4.303 4.340 0.001 0.000 0.234 18 R C 2.073 178.309 176.300 -0.105 0.000 1.123 18 R CA 1.546 57.565 56.100 -0.135 0.000 0.975 18 R CB -0.040 30.204 30.300 -0.093 0.000 0.866 18 R HN 0.145 nan 8.270 nan 0.000 0.446 19 S N -1.065 114.562 115.700 -0.121 0.000 2.501 19 S HA 0.102 4.573 4.470 0.001 0.000 0.220 19 S C 1.238 175.795 174.600 -0.071 0.000 0.997 19 S CA 0.665 58.812 58.200 -0.087 0.000 0.919 19 S CB 0.958 64.110 63.200 -0.081 0.000 0.778 19 S HN 0.635 nan 8.310 nan 0.000 0.523 20 G N 0.780 109.515 108.800 -0.109 0.000 2.141 20 G HA2 0.117 4.078 3.960 0.001 0.000 0.242 20 G HA3 0.117 4.078 3.960 0.001 0.000 0.242 20 G C 0.351 175.189 174.900 -0.104 0.000 0.982 20 G CA -0.158 44.901 45.100 -0.068 0.000 0.662 20 G HN 1.185 nan 8.290 nan 0.000 0.527 21 G N -1.660 107.081 108.800 -0.098 0.000 2.362 21 G HA2 0.441 4.402 3.960 0.001 0.000 0.288 21 G HA3 0.441 4.402 3.960 0.001 0.000 0.288 21 G C -0.923 173.909 174.900 -0.113 0.000 1.305 21 G CA -0.502 44.534 45.100 -0.107 0.000 0.910 21 G HN 0.957 nan 8.290 nan 0.000 0.518 22 L N 1.788 122.935 121.223 -0.126 0.000 2.268 22 L HA 0.429 4.769 4.340 0.001 0.000 0.289 22 L C 0.552 177.431 176.870 0.015 0.000 1.064 22 L CA -0.580 54.200 54.840 -0.099 0.000 0.824 22 L CB 0.791 42.769 42.059 -0.135 0.000 1.202 22 L HN 0.383 nan 8.230 nan 0.000 0.433 23 M N 4.191 123.825 119.600 0.058 0.000 2.288 23 M HA 0.448 4.929 4.480 0.001 0.000 0.334 23 M C -2.217 174.161 176.300 0.129 0.000 1.150 23 M CA -2.267 53.105 55.300 0.119 0.000 1.118 23 M CB 0.552 33.213 32.600 0.102 0.000 1.501 23 M HN 0.125 nan 8.290 nan 0.000 0.462 24 P HA 0.271 nan 4.420 nan 0.000 0.277 24 P C -0.617 176.496 177.300 -0.311 0.000 1.271 24 P CA -0.709 62.332 63.100 -0.099 0.000 0.795 24 P CB 0.499 32.124 31.700 -0.125 0.000 1.101 25 R N 0.863 120.894 120.500 -0.782 0.000 2.473 25 R HA 0.254 4.595 4.340 0.001 0.000 0.315 25 R C 0.921 177.032 176.300 -0.315 0.000 0.972 25 R CA 1.408 57.032 56.100 -0.792 0.000 1.047 25 R CB -1.368 28.370 30.300 -0.936 0.000 0.932 25 R HN 0.825 nan 8.270 nan 0.000 0.411 26 G N 2.698 111.389 108.800 -0.181 0.000 2.175 26 G HA2 -0.272 3.689 3.960 0.001 0.000 0.244 26 G HA3 -0.272 3.689 3.960 0.001 0.000 0.244 26 G C -0.450 174.469 174.900 0.031 0.000 0.982 26 G CA 0.251 45.310 45.100 -0.068 0.000 0.641 26 G HN 0.755 nan 8.290 nan 0.000 0.527 27 H N 1.413 120.424 119.070 -0.097 0.000 2.541 27 H HA 0.552 5.109 4.556 0.002 0.000 0.316 27 H C 1.469 176.776 175.328 -0.035 0.000 1.043 27 H CA -0.278 55.732 56.048 -0.064 0.000 1.232 27 H CB 0.437 30.157 29.762 -0.071 0.000 1.406 27 H HN 0.136 nan 8.280 nan 0.000 0.469 28 N N 3.011 121.611 118.700 -0.167 0.000 2.083 28 N HA -0.098 4.643 4.740 0.001 0.000 0.190 28 N C 0.265 175.649 175.510 -0.209 0.000 1.047 28 N CA 0.856 53.818 53.050 -0.148 0.000 0.845 28 N CB 0.274 38.701 38.487 -0.100 0.000 1.025 28 N HN 0.587 nan 8.380 nan 0.000 0.428 29 E N -0.539 119.462 120.200 -0.333 0.000 2.221 29 E HA 0.062 4.413 4.350 0.001 0.000 0.268 29 E C 0.115 176.490 176.600 -0.375 0.000 0.933 29 E CA -0.651 55.614 56.400 -0.225 0.000 0.809 29 E CB 1.751 31.397 29.700 -0.091 0.000 1.190 29 E HN 0.065 nan 8.360 nan 0.000 0.406 30 Y N 2.881 123.000 120.300 -0.300 0.000 2.145 30 Y HA -0.164 4.387 4.550 0.001 0.000 0.286 30 Y C 1.009 176.775 175.900 -0.225 0.000 1.145 30 Y CA 1.741 59.657 58.100 -0.307 0.000 1.148 30 Y CB 0.037 38.204 38.460 -0.489 0.000 0.981 30 Y HN 0.415 nan 8.280 nan 0.000 0.507 31 F N 0.441 120.399 119.950 0.014 0.000 2.701 31 F HA 0.173 4.701 4.527 0.001 0.000 0.295 31 F C 0.005 175.793 175.800 -0.019 0.000 1.165 31 F CA -0.407 57.568 58.000 -0.041 0.000 1.399 31 F CB -0.443 38.595 39.000 0.063 0.000 0.996 31 F HN -0.073 nan 8.300 nan 0.000 0.513 32 D N 0.537 120.977 120.400 0.066 0.000 2.441 32 D HA 0.156 4.797 4.640 0.001 0.000 0.221 32 D C 1.208 177.617 176.300 0.182 0.000 1.156 32 D CA -0.089 53.950 54.000 0.064 0.000 0.896 32 D CB 0.547 41.288 40.800 -0.097 0.000 1.028 32 D HN -0.067 nan 8.370 nan 0.000 0.509 33 R N 2.745 123.316 120.500 0.120 0.000 2.323 33 R HA 0.109 4.449 4.340 0.001 0.000 0.198 33 R C 1.825 178.163 176.300 0.063 0.000 0.988 33 R CA 0.288 56.438 56.100 0.084 0.000 1.041 33 R CB -0.275 30.058 30.300 0.054 0.000 0.926 33 R HN 0.479 nan 8.270 nan 0.000 0.476 34 G N 0.453 109.293 108.800 0.068 0.000 2.418 34 G HA2 -0.195 3.766 3.960 0.001 0.000 0.217 34 G HA3 -0.195 3.766 3.960 0.001 0.000 0.217 34 G C 0.595 175.519 174.900 0.041 0.000 1.158 34 G CA 0.681 45.808 45.100 0.044 0.000 0.771 34 G HN 0.287 nan 8.290 nan 0.000 0.545 35 T N 0.740 115.332 114.554 0.063 0.000 2.771 35 T HA 0.446 4.797 4.350 0.001 0.000 0.281 35 T C -0.501 174.212 174.700 0.022 0.000 0.982 35 T CA -0.461 61.666 62.100 0.045 0.000 0.978 35 T CB 1.072 69.978 68.868 0.062 0.000 0.930 35 T HN 0.185 nan 8.240 nan 0.000 0.447 36 Q N 4.988 124.787 119.800 -0.003 0.000 2.361 36 Q HA 0.306 4.647 4.340 0.001 0.000 0.250 36 Q C -0.013 175.956 176.000 -0.053 0.000 1.023 36 Q CA -0.234 55.551 55.803 -0.029 0.000 0.915 36 Q CB 0.938 29.663 28.738 -0.022 0.000 1.238 36 Q HN 0.650 nan 8.270 nan 0.000 0.451 37 M N 1.875 121.413 119.600 -0.103 0.000 2.248 37 M HA 0.032 4.513 4.480 0.001 0.000 0.337 37 M C 0.493 176.733 176.300 -0.100 0.000 1.121 37 M CA 0.335 55.553 55.300 -0.136 0.000 1.155 37 M CB 0.281 32.723 32.600 -0.263 0.000 1.514 37 M HN 0.422 nan 8.290 nan 0.000 0.452 38 N N 3.434 122.087 118.700 -0.079 0.000 2.439 38 N HA 0.342 5.083 4.740 0.001 0.000 0.249 38 N C -1.628 173.858 175.510 -0.040 0.000 1.003 38 N CA -0.236 52.789 53.050 -0.043 0.000 0.942 38 N CB 0.574 39.049 38.487 -0.021 0.000 1.115 38 N HN 0.575 nan 8.380 nan 0.000 0.505 39 I N 3.094 123.642 120.570 -0.037 0.000 2.321 39 I HA 0.266 4.436 4.170 0.001 0.000 0.291 39 I C -0.174 176.006 176.117 0.105 0.000 0.998 39 I CA -0.618 60.670 61.300 -0.020 0.000 1.227 39 I CB 1.258 39.182 38.000 -0.128 0.000 1.368 39 I HN 0.449 nan 8.210 nan 0.000 0.466 40 c N 7.426 126.166 118.600 0.234 0.000 2.982 40 c HA 0.229 4.800 4.570 0.001 0.000 0.372 40 c C 0.866 174.988 174.090 0.053 0.000 1.061 40 c CA -0.574 55.842 56.329 0.146 0.000 1.309 40 c CB 0.358 42.916 42.510 0.079 0.000 1.766 40 c HN 0.883 nan 8.230 nan 0.000 0.504 41 L N 4.756 125.869 121.223 -0.183 0.000 1.971 41 L HA -0.047 4.293 4.340 0.001 0.000 0.215 41 L C 1.920 178.613 176.870 -0.295 0.000 1.072 41 L CA 2.651 57.129 54.840 -0.603 0.000 0.758 41 L CB -1.071 40.581 42.059 -0.679 0.000 0.889 41 L HN 0.880 nan 8.230 nan 0.000 0.433 42 Y N 0.390 120.453 120.300 -0.395 0.000 2.114 42 Y HA -0.317 4.234 4.550 0.001 0.000 0.282 42 Y C 2.304 178.090 175.900 -0.190 0.000 1.165 42 Y CA 2.259 60.150 58.100 -0.348 0.000 1.148 42 Y CB -0.432 37.754 38.460 -0.456 0.000 0.972 42 Y HN 0.365 nan 8.280 nan 0.000 0.504 43 D N -1.479 118.875 120.400 -0.077 0.000 2.144 43 D HA -0.192 4.449 4.640 0.001 0.000 0.199 43 D C 2.004 178.239 176.300 -0.108 0.000 0.984 43 D CA 1.825 55.770 54.000 -0.091 0.000 0.834 43 D CB -0.470 40.343 40.800 0.021 0.000 0.955 43 D HN 0.636 nan 8.370 nan 0.000 0.465 44 H N 0.237 119.217 119.070 -0.149 0.000 2.357 44 H HA 0.073 4.630 4.556 0.001 0.000 0.301 44 H C 1.749 176.998 175.328 -0.132 0.000 1.082 44 H CA 2.002 57.985 56.048 -0.109 0.000 1.342 44 H CB -0.149 29.551 29.762 -0.103 0.000 1.389 44 H HN 0.028 nan 8.280 nan 0.000 0.511 45 A N 0.556 123.158 122.820 -0.363 0.000 2.125 45 A HA -0.079 4.242 4.320 0.001 0.000 0.219 45 A C 2.303 179.708 177.584 -0.299 0.000 1.156 45 A CA 1.351 53.173 52.037 -0.359 0.000 0.671 45 A CB -0.301 18.530 19.000 -0.282 0.000 0.794 45 A HN 0.535 nan 8.150 nan 0.000 0.459 46 R N -0.760 119.532 120.500 -0.346 0.000 2.146 46 R HA 0.120 4.461 4.340 0.001 0.000 0.206 46 R C 1.358 177.625 176.300 -0.056 0.000 1.049 46 R CA 0.362 56.302 56.100 -0.266 0.000 1.029 46 R CB -0.162 29.909 30.300 -0.382 0.000 0.949 46 R HN 0.429 nan 8.270 nan 0.000 0.471 47 G N 0.953 109.695 108.800 -0.096 0.000 2.594 47 G HA2 0.226 4.187 3.960 0.001 0.000 0.243 47 G HA3 0.226 4.187 3.960 0.001 0.000 0.243 47 G C -0.258 174.628 174.900 -0.023 0.000 1.229 47 G CA -0.068 45.010 45.100 -0.037 0.000 0.843 47 G HN 0.207 nan 8.290 nan 0.000 0.578 48 T N -1.101 113.457 114.554 0.006 0.000 2.893 48 T HA 0.649 4.999 4.350 0.001 0.000 0.293 48 T C -0.673 174.063 174.700 0.061 0.000 1.027 48 T CA -0.875 61.227 62.100 0.004 0.000 0.988 48 T CB 2.321 71.172 68.868 -0.028 0.000 1.043 48 T HN 0.438 nan 8.240 nan 0.000 0.461 49 Q N 1.290 121.153 119.800 0.105 0.000 2.301 49 Q HA 0.612 4.953 4.340 0.001 0.000 0.267 49 Q C -0.364 175.728 176.000 0.153 0.000 1.035 49 Q CA -0.775 55.136 55.803 0.181 0.000 0.856 49 Q CB 1.877 30.823 28.738 0.346 0.000 1.337 49 Q HN 0.890 nan 8.270 nan 0.000 0.450 50 T N -1.038 113.623 114.554 0.179 0.000 2.729 50 T HA 0.509 4.860 4.350 0.001 0.000 0.296 50 T C 0.968 175.747 174.700 0.132 0.000 0.928 50 T CA -0.022 62.154 62.100 0.128 0.000 1.045 50 T CB 0.599 69.535 68.868 0.114 0.000 0.902 50 T HN 0.904 nan 8.240 nan 0.000 0.500 51 G N 1.996 110.783 108.800 -0.022 0.000 2.176 51 G HA2 -0.197 3.764 3.960 0.001 0.000 0.253 51 G HA3 -0.197 3.764 3.960 0.001 0.000 0.253 51 G C -0.181 174.294 174.900 -0.708 0.000 0.979 51 G CA -0.270 44.661 45.100 -0.282 0.000 0.641 51 G HN 0.701 nan 8.290 nan 0.000 0.530 52 F N -0.866 118.963 119.950 -0.201 0.000 2.601 52 F HA 0.618 5.145 4.527 0.001 0.000 0.309 52 F C 0.353 176.016 175.800 -0.229 0.000 1.089 52 F CA -1.070 56.724 58.000 -0.343 0.000 0.940 52 F CB 2.044 40.627 39.000 -0.694 0.000 1.273 52 F HN 0.015 nan 8.300 nan 0.000 0.450 53 V N 2.454 122.356 119.914 -0.021 0.000 2.649 53 V HA 0.257 4.378 4.120 0.001 0.000 0.292 53 V C 0.631 176.778 176.094 0.088 0.000 1.055 53 V CA -0.812 61.494 62.300 0.009 0.000 1.023 53 V CB 1.022 32.856 31.823 0.019 0.000 0.992 53 V HN 0.621 nan 8.190 nan 0.000 0.480 54 R N 3.065 123.624 120.500 0.097 0.000 2.870 54 R HA -0.165 4.176 4.340 0.001 0.000 0.283 54 R C -0.138 176.412 176.300 0.416 0.000 0.805 54 R CA 0.912 57.106 56.100 0.156 0.000 1.110 54 R CB -0.170 30.096 30.300 -0.057 0.000 0.900 54 R HN 0.851 nan 8.270 nan 0.000 0.406 55 Y N -0.085 120.320 120.300 0.175 0.000 2.926 55 Y HA 0.380 4.931 4.550 0.001 0.000 0.258 55 Y C -1.110 174.873 175.900 0.140 0.000 1.110 55 Y CA -1.417 56.794 58.100 0.185 0.000 1.224 55 Y CB -0.405 38.089 38.460 0.056 0.000 1.276 55 Y HN 0.309 nan 8.280 nan 0.000 0.595 56 D N 1.111 121.581 120.400 0.116 0.000 2.326 56 D HA 0.349 4.990 4.640 0.001 0.000 0.251 56 D C -0.159 176.218 176.300 0.128 0.000 1.023 56 D CA 0.524 54.483 54.000 -0.069 0.000 0.966 56 D CB 0.995 41.754 40.800 -0.069 0.000 1.156 56 D HN 0.270 nan 8.370 nan 0.000 0.494 57 D N 1.186 121.599 120.400 0.023 0.000 2.767 57 D HA -0.106 4.534 4.640 0.001 0.000 0.239 57 D C 0.767 177.123 176.300 0.094 0.000 1.103 57 D CA 1.078 55.124 54.000 0.077 0.000 0.710 57 D CB -1.336 39.553 40.800 0.148 0.000 1.084 57 D HN 0.783 nan 8.370 nan 0.000 0.435 58 G N -0.600 108.163 108.800 -0.062 0.000 2.180 58 G HA2 -0.354 3.607 3.960 0.001 0.000 0.263 58 G HA3 -0.354 3.607 3.960 0.001 0.000 0.263 58 G C -0.077 174.613 174.900 -0.349 0.000 0.989 58 G CA 0.952 45.927 45.100 -0.208 0.000 0.692 58 G HN 0.504 nan 8.290 nan 0.000 0.526 59 Y N -1.653 118.471 120.300 -0.293 0.000 2.442 59 Y HA 0.570 5.121 4.550 0.001 0.000 0.344 59 Y C 0.078 175.788 175.900 -0.316 0.000 0.976 59 Y CA -1.036 56.786 58.100 -0.463 0.000 1.040 59 Y CB 2.419 40.251 38.460 -1.046 0.000 1.228 59 Y HN 0.068 nan 8.280 nan 0.000 0.451 60 V N 2.637 122.573 119.914 0.037 0.000 2.370 60 V HA 0.331 4.452 4.120 0.001 0.000 0.283 60 V C 0.045 176.258 176.094 0.199 0.000 1.023 60 V CA -0.628 61.776 62.300 0.172 0.000 0.857 60 V CB 1.542 33.445 31.823 0.134 0.000 0.985 60 V HN 0.832 nan 8.190 nan 0.000 0.443 61 S N 3.755 119.637 115.700 0.304 0.000 2.592 61 S HA 0.660 5.131 4.470 0.001 0.000 0.271 61 S C 0.093 174.799 174.600 0.177 0.000 1.326 61 S CA 0.036 58.395 58.200 0.265 0.000 1.024 61 S CB 0.849 64.208 63.200 0.265 0.000 0.921 61 S HN 1.088 nan 8.310 nan 0.000 0.527 62 T N 0.507 115.152 114.554 0.151 0.000 2.894 62 T HA 0.629 4.980 4.350 0.001 0.000 0.309 62 T C -0.831 173.950 174.700 0.135 0.000 1.208 62 T CA -0.823 61.360 62.100 0.138 0.000 1.016 62 T CB 1.295 70.226 68.868 0.106 0.000 1.192 62 T HN 0.419 nan 8.240 nan 0.000 0.491 63 S N 1.034 116.835 115.700 0.168 0.000 2.654 63 S HA 0.501 4.972 4.470 0.001 0.000 0.283 63 S C 1.095 175.828 174.600 0.221 0.000 1.180 63 S CA -0.976 57.328 58.200 0.173 0.000 1.021 63 S CB 1.017 64.323 63.200 0.177 0.000 1.018 63 S HN 0.679 nan 8.310 nan 0.000 0.532 64 L N 1.534 122.869 121.223 0.185 0.000 2.599 64 L HA 0.169 4.510 4.340 0.001 0.000 0.230 64 L C 0.685 177.721 176.870 0.278 0.000 1.141 64 L CA 0.096 55.052 54.840 0.194 0.000 0.877 64 L CB -0.263 41.869 42.059 0.121 0.000 1.009 64 L HN 0.731 nan 8.230 nan 0.000 0.447 65 S N -2.749 113.120 115.700 0.283 0.000 2.588 65 S HA 0.249 4.720 4.470 0.001 0.000 0.269 65 S C 0.047 174.465 174.600 -0.302 0.000 1.157 65 S CA -0.798 57.424 58.200 0.038 0.000 0.824 65 S CB 1.547 64.741 63.200 -0.009 0.000 1.126 65 S HN -0.112 nan 8.310 nan 0.000 0.464 66 L N 1.180 121.882 121.223 -0.868 0.000 2.046 66 L HA 0.211 4.552 4.340 0.001 0.000 0.208 66 L C 2.552 179.282 176.870 -0.234 0.000 1.077 66 L CA 2.021 56.431 54.840 -0.716 0.000 0.747 66 L CB -1.003 40.613 42.059 -0.738 0.000 0.896 66 L HN 0.915 nan 8.230 nan 0.000 0.432 67 R N -0.291 120.111 120.500 -0.163 0.000 2.080 67 R HA -0.110 4.231 4.340 0.001 0.000 0.236 67 R C 2.360 178.687 176.300 0.045 0.000 1.137 67 R CA 2.051 58.139 56.100 -0.019 0.000 0.943 67 R CB -0.999 29.287 30.300 -0.023 0.000 0.846 67 R HN 0.481 nan 8.270 nan 0.000 0.431 68 S N 0.211 115.928 115.700 0.028 0.000 2.370 68 S HA -0.152 4.319 4.470 0.001 0.000 0.226 68 S C 1.979 176.628 174.600 0.082 0.000 1.033 68 S CA 1.230 59.465 58.200 0.058 0.000 1.011 68 S CB -0.505 62.737 63.200 0.070 0.000 0.852 68 S HN 0.557 nan 8.310 nan 0.000 0.457 69 A N 1.019 123.902 122.820 0.105 0.000 1.933 69 A HA -0.180 4.140 4.320 0.001 0.000 0.218 69 A C 1.936 179.626 177.584 0.177 0.000 1.175 69 A CA 1.618 53.747 52.037 0.154 0.000 0.628 69 A CB -0.928 18.204 19.000 0.221 0.000 0.814 69 A HN 0.718 nan 8.150 nan 0.000 0.444 70 H N -0.232 118.861 119.070 0.039 0.000 2.326 70 H HA -0.042 4.515 4.556 0.001 0.000 0.301 70 H C 1.961 177.323 175.328 0.056 0.000 1.081 70 H CA 1.459 57.540 56.048 0.054 0.000 1.334 70 H CB -0.074 29.681 29.762 -0.011 0.000 1.385 70 H HN 0.416 nan 8.280 nan 0.000 0.504 71 L N 0.470 121.682 121.223 -0.019 0.000 2.012 71 L HA -0.205 4.135 4.340 0.001 0.000 0.210 71 L C 3.103 179.932 176.870 -0.068 0.000 1.073 71 L CA 1.166 55.949 54.840 -0.094 0.000 0.748 71 L CB -0.647 41.397 42.059 -0.026 0.000 0.891 71 L HN 0.338 nan 8.230 nan 0.000 0.431 72 A N 0.340 123.149 122.820 -0.018 0.000 1.902 72 A HA -0.118 4.203 4.320 0.001 0.000 0.217 72 A C 2.417 179.952 177.584 -0.082 0.000 1.181 72 A CA 1.759 53.777 52.037 -0.033 0.000 0.623 72 A CB -1.261 17.737 19.000 -0.003 0.000 0.818 72 A HN 0.460 nan 8.150 nan 0.000 0.443 73 G N -1.238 107.520 108.800 -0.070 0.000 2.421 73 G HA2 -0.222 3.739 3.960 0.001 0.000 0.216 73 G HA3 -0.222 3.739 3.960 0.001 0.000 0.216 73 G C 1.558 176.328 174.900 -0.216 0.000 1.171 73 G CA 0.990 45.961 45.100 -0.215 0.000 0.775 73 G HN 0.417 nan 8.290 nan 0.000 0.543 74 Q N 0.870 120.614 119.800 -0.093 0.000 2.096 74 Q HA -0.082 4.259 4.340 0.001 0.000 0.204 74 Q C 2.980 178.938 176.000 -0.069 0.000 0.982 74 Q CA 1.593 57.352 55.803 -0.072 0.000 0.850 74 Q CB -0.611 28.022 28.738 -0.176 0.000 0.901 74 Q HN 0.472 nan 8.270 nan 0.000 0.422 75 S N 0.326 115.976 115.700 -0.084 0.000 2.368 75 S HA -0.013 4.458 4.470 0.001 0.000 0.224 75 S C 2.067 176.628 174.600 -0.064 0.000 1.029 75 S CA 0.897 59.061 58.200 -0.061 0.000 0.988 75 S CB -0.068 63.100 63.200 -0.053 0.000 0.838 75 S HN 0.304 nan 8.310 nan 0.000 0.462 76 I N 0.608 121.114 120.570 -0.107 0.000 2.494 76 I HA 0.062 4.233 4.170 0.001 0.000 0.250 76 I C 0.878 176.913 176.117 -0.136 0.000 1.112 76 I CA 0.924 62.153 61.300 -0.119 0.000 1.438 76 I CB -0.083 37.824 38.000 -0.156 0.000 1.111 76 I HN 0.126 nan 8.210 nan 0.000 0.431 77 L N 1.074 122.137 121.223 -0.266 0.000 2.851 77 L HA 0.147 4.488 4.340 0.001 0.000 0.237 77 L C 2.082 178.996 176.870 0.073 0.000 1.257 77 L CA -0.132 54.532 54.840 -0.293 0.000 1.061 77 L CB -0.273 41.162 42.059 -1.041 0.000 1.372 77 L HN 0.198 nan 8.230 nan 0.000 0.493 78 S N -0.333 115.408 115.700 0.069 0.000 2.400 78 S HA -0.189 4.282 4.470 0.001 0.000 0.234 78 S C 1.386 176.070 174.600 0.140 0.000 1.049 78 S CA 1.279 59.534 58.200 0.092 0.000 1.039 78 S CB -0.567 62.657 63.200 0.040 0.000 0.856 78 S HN 0.489 nan 8.310 nan 0.000 0.465 79 G N 0.207 109.086 108.800 0.132 0.000 4.662 79 G HA2 0.558 4.519 3.960 0.001 0.000 0.328 79 G HA3 0.558 4.519 3.960 0.001 0.000 0.328 79 G C -1.187 173.650 174.900 -0.105 0.000 1.451 79 G CA -0.561 44.552 45.100 0.021 0.000 1.154 79 G HN 0.353 nan 8.290 nan 0.000 0.547 80 Y N 0.449 120.788 120.300 0.064 0.000 2.331 80 Y HA 0.240 4.791 4.550 0.001 0.000 0.326 80 Y C 1.420 177.327 175.900 0.011 0.000 1.020 80 Y CA -0.651 57.481 58.100 0.053 0.000 1.136 80 Y CB 2.220 40.734 38.460 0.089 0.000 1.157 80 Y HN 0.297 nan 8.280 nan 0.000 0.444 81 S N 1.013 116.723 115.700 0.018 0.000 2.374 81 S HA -0.107 4.364 4.470 0.001 0.000 0.227 81 S C 0.430 174.794 174.600 -0.394 0.000 1.037 81 S CA 1.696 59.729 58.200 -0.278 0.000 1.024 81 S CB -0.122 62.936 63.200 -0.237 0.000 0.861 81 S HN 0.687 nan 8.310 nan 0.000 0.456 82 T N 0.844 115.305 114.554 -0.156 0.000 2.956 82 T HA 0.616 4.967 4.350 0.001 0.000 0.312 82 T C -1.145 173.497 174.700 -0.097 0.000 1.151 82 T CA -0.793 61.151 62.100 -0.259 0.000 1.024 82 T CB 1.925 70.614 68.868 -0.299 0.000 1.140 82 T HN 0.384 nan 8.240 nan 0.000 0.473 83 Y N -0.245 119.830 120.300 -0.375 0.000 2.656 83 Y HA 0.778 5.329 4.550 0.001 0.000 0.334 83 Y C -2.411 173.202 175.900 -0.477 0.000 1.179 83 Y CA -1.816 56.101 58.100 -0.306 0.000 1.050 83 Y CB 0.766 39.085 38.460 -0.235 0.000 1.308 83 Y HN 0.600 nan 8.280 nan 0.000 0.456 84 Y N 1.408 121.747 120.300 0.065 0.000 2.587 84 Y HA 0.761 5.312 4.550 0.001 0.000 0.337 84 Y C -0.516 175.366 175.900 -0.031 0.000 1.065 84 Y CA -1.681 56.333 58.100 -0.145 0.000 1.126 84 Y CB 2.064 40.220 38.460 -0.507 0.000 1.279 84 Y HN 0.580 nan 8.280 nan 0.000 0.489 85 I N 2.421 123.057 120.570 0.110 0.000 2.411 85 I HA 0.251 4.421 4.170 0.001 0.000 0.284 85 I C -1.315 174.919 176.117 0.195 0.000 1.012 85 I CA -0.730 60.709 61.300 0.231 0.000 1.119 85 I CB 0.727 38.901 38.000 0.290 0.000 1.261 85 I HN 0.483 nan 8.210 nan 0.000 0.448 86 Y N 5.172 125.686 120.300 0.357 0.000 2.319 86 Y HA 0.304 4.855 4.550 0.001 0.000 0.328 86 Y C 0.371 176.422 175.900 0.251 0.000 1.133 86 Y CA -0.437 57.851 58.100 0.314 0.000 1.265 86 Y CB 1.074 39.654 38.460 0.201 0.000 1.218 86 Y HN 0.183 nan 8.280 nan 0.000 0.508 87 V N 6.034 126.132 119.914 0.307 0.000 2.333 87 V HA 0.337 4.458 4.120 0.001 0.000 0.274 87 V C -0.177 175.917 176.094 0.001 0.000 1.028 87 V CA -0.672 61.666 62.300 0.064 0.000 0.851 87 V CB 0.405 32.302 31.823 0.124 0.000 1.000 87 V HN 0.528 nan 8.190 nan 0.000 0.456 88 I N 3.888 124.377 120.570 -0.135 0.000 2.441 88 I HA 0.699 4.870 4.170 0.001 0.000 0.295 88 I C 0.645 176.674 176.117 -0.147 0.000 0.994 88 I CA -0.459 60.784 61.300 -0.095 0.000 1.144 88 I CB 1.854 39.819 38.000 -0.059 0.000 1.314 88 I HN 0.628 nan 8.210 nan 0.000 0.445 89 A N 3.592 126.357 122.820 -0.092 0.000 2.386 89 A HA 0.536 4.856 4.320 0.001 0.000 0.248 89 A C 0.386 177.933 177.584 -0.061 0.000 1.082 89 A CA -0.311 51.697 52.037 -0.049 0.000 0.789 89 A CB 0.059 19.128 19.000 0.115 0.000 1.025 89 A HN 0.763 nan 8.150 nan 0.000 0.490 90 T N -0.729 113.815 114.554 -0.016 0.000 2.910 90 T HA 0.663 5.014 4.350 0.001 0.000 0.293 90 T C -0.081 174.655 174.700 0.060 0.000 1.015 90 T CA 0.135 62.230 62.100 -0.009 0.000 1.094 90 T CB 1.207 70.065 68.868 -0.017 0.000 0.968 90 T HN 2.021 nan 8.240 nan 0.000 0.521 91 A N 3.083 125.925 122.820 0.037 0.000 2.586 91 A HA 0.683 5.004 4.320 0.001 0.000 0.291 91 A C -2.670 174.902 177.584 -0.020 0.000 1.062 91 A CA -1.532 50.572 52.037 0.112 0.000 0.666 91 A CB 0.623 19.843 19.000 0.367 0.000 1.281 91 A HN 0.468 nan 8.150 nan 0.000 0.421 92 P HA -0.130 nan 4.420 nan 0.000 0.227 92 P C 0.858 178.037 177.300 -0.202 0.000 1.145 92 P CA 1.575 64.631 63.100 -0.074 0.000 0.769 92 P CB 0.011 31.750 31.700 0.066 0.000 0.769 93 N N -2.043 116.435 118.700 -0.370 0.000 2.412 93 N HA -0.023 4.718 4.740 0.001 0.000 0.184 93 N C 0.313 175.636 175.510 -0.310 0.000 1.101 93 N CA 0.579 53.374 53.050 -0.426 0.000 0.881 93 N CB -0.380 37.530 38.487 -0.962 0.000 0.969 93 N HN 0.084 nan 8.380 nan 0.000 0.459 94 M N 0.836 120.217 119.600 -0.364 0.000 2.264 94 M HA 0.348 4.829 4.480 0.001 0.000 0.352 94 M C -1.156 174.848 176.300 -0.494 0.000 1.173 94 M CA -0.440 54.707 55.300 -0.256 0.000 1.075 94 M CB 0.610 33.123 32.600 -0.143 0.000 1.621 94 M HN -0.157 nan 8.290 nan 0.000 0.457 95 F N 1.833 121.788 119.950 0.008 0.000 2.518 95 F HA 0.303 4.831 4.527 0.001 0.000 0.323 95 F C 0.638 176.429 175.800 -0.016 0.000 1.129 95 F CA -1.081 56.906 58.000 -0.022 0.000 0.920 95 F CB 1.165 40.140 39.000 -0.041 0.000 1.160 95 F HN 0.502 nan 8.300 nan 0.000 0.440 96 N N 2.908 121.696 118.700 0.146 0.000 2.406 96 N HA 0.037 4.778 4.740 0.001 0.000 0.265 96 N C 0.950 176.521 175.510 0.103 0.000 1.203 96 N CA 0.287 53.397 53.050 0.100 0.000 0.945 96 N CB 1.224 39.754 38.487 0.071 0.000 1.165 96 N HN 0.495 nan 8.380 nan 0.000 0.485 97 V N 3.922 123.883 119.914 0.078 0.000 2.380 97 V HA -0.263 3.858 4.120 0.001 0.000 0.251 97 V C 1.877 178.004 176.094 0.055 0.000 1.063 97 V CA 1.495 63.816 62.300 0.036 0.000 1.055 97 V CB -0.462 31.369 31.823 0.014 0.000 0.657 97 V HN 0.651 nan 8.190 nan 0.000 0.455 98 N N 0.217 118.959 118.700 0.071 0.000 2.188 98 N HA -0.123 4.618 4.740 0.001 0.000 0.184 98 N C 1.489 177.091 175.510 0.153 0.000 1.018 98 N CA 1.425 54.532 53.050 0.096 0.000 0.858 98 N CB -0.358 38.175 38.487 0.076 0.000 0.989 98 N HN 0.497 nan 8.380 nan 0.000 0.426 99 D N -0.280 120.205 120.400 0.143 0.000 2.183 99 D HA -0.030 4.611 4.640 0.001 0.000 0.203 99 D C 1.972 178.440 176.300 0.279 0.000 0.969 99 D CA 0.452 54.557 54.000 0.175 0.000 0.842 99 D CB -0.023 40.842 40.800 0.108 0.000 0.957 99 D HN 0.039 nan 8.370 nan 0.000 0.484 100 V N 0.441 120.493 119.914 0.230 0.000 2.446 100 V HA -0.050 4.071 4.120 0.001 0.000 0.244 100 V C 2.262 178.685 176.094 0.549 0.000 1.039 100 V CA 0.873 63.364 62.300 0.319 0.000 1.045 100 V CB -0.226 31.612 31.823 0.025 0.000 0.681 100 V HN 0.174 nan 8.190 nan 0.000 0.459 101 L N -0.121 121.282 121.223 0.301 0.000 2.558 101 L HA 0.319 4.660 4.340 0.001 0.000 0.225 101 L C 1.718 178.932 176.870 0.573 0.000 1.128 101 L CA 0.636 55.652 54.840 0.294 0.000 0.868 101 L CB -0.976 41.145 42.059 0.103 0.000 1.006 101 L HN 0.537 nan 8.230 nan 0.000 0.454 102 G N 1.256 110.405 108.800 0.581 0.000 2.627 102 G HA2 -0.412 3.549 3.960 0.001 0.000 0.312 102 G HA3 -0.412 3.549 3.960 0.001 0.000 0.312 102 G C 0.913 176.026 174.900 0.356 0.000 1.299 102 G CA 1.031 46.450 45.100 0.532 0.000 0.989 102 G HN 0.228 nan 8.290 nan 0.000 0.547 103 V N -2.970 117.135 119.914 0.318 0.000 3.026 103 V HA 0.021 4.142 4.120 0.001 0.000 0.265 103 V C 1.983 178.005 176.094 -0.121 0.000 1.121 103 V CA 2.504 64.835 62.300 0.051 0.000 1.142 103 V CB -0.927 30.861 31.823 -0.058 0.000 0.730 103 V HN 0.666 nan 8.190 nan 0.000 0.503 104 Y N 0.513 120.875 120.300 0.103 0.000 2.493 104 Y HA 0.433 4.984 4.550 0.001 0.000 0.275 104 Y C 1.704 177.690 175.900 0.143 0.000 1.183 104 Y CA -0.000 58.158 58.100 0.097 0.000 1.258 104 Y CB -0.097 38.375 38.460 0.021 0.000 1.108 104 Y HN 0.229 nan 8.280 nan 0.000 0.521 105 S N 1.852 117.661 115.700 0.182 0.000 2.481 105 S HA 0.059 4.530 4.470 0.001 0.000 0.282 105 S C -1.453 173.116 174.600 -0.052 0.000 1.243 105 S CA -1.196 57.046 58.200 0.070 0.000 1.078 105 S CB 0.718 63.950 63.200 0.053 0.000 0.916 105 S HN 0.121 nan 8.310 nan 0.000 0.495 106 P HA -0.074 nan 4.420 nan 0.000 0.215 106 P C -0.150 176.798 177.300 -0.587 0.000 1.157 106 P CA 1.262 64.105 63.100 -0.428 0.000 0.868 106 P CB 0.102 31.415 31.700 -0.645 0.000 0.788 107 H N -2.678 116.275 119.070 -0.195 0.000 2.340 107 H HA 0.282 4.839 4.556 0.001 0.000 0.233 107 H C -1.853 173.211 175.328 -0.439 0.000 1.435 107 H CA -1.959 53.879 56.048 -0.350 0.000 1.389 107 H CB 0.338 29.907 29.762 -0.321 0.000 1.491 107 H HN 0.092 nan 8.280 nan 0.000 0.518 108 P HA -0.243 nan 4.420 nan 0.000 0.202 108 P C 1.569 178.747 177.300 -0.204 0.000 1.121 108 P CA 1.591 64.596 63.100 -0.158 0.000 0.939 108 P CB -0.195 31.499 31.700 -0.010 0.000 0.761 109 Y N 0.285 120.618 120.300 0.055 0.000 2.181 109 Y HA -0.298 4.253 4.550 0.001 0.000 0.279 109 Y C 1.882 177.810 175.900 0.046 0.000 1.228 109 Y CA 1.678 59.805 58.100 0.045 0.000 1.164 109 Y CB -2.287 36.194 38.460 0.035 0.000 0.959 109 Y HN 0.121 nan 8.280 nan 0.000 0.521 110 E N 0.265 120.352 120.200 -0.188 0.000 2.118 110 E HA -0.219 4.132 4.350 0.001 0.000 0.195 110 E C 0.264 176.873 176.600 0.015 0.000 0.992 110 E CA 1.127 57.506 56.400 -0.034 0.000 0.804 110 E CB -0.174 29.449 29.700 -0.129 0.000 0.741 110 E HN 0.584 nan 8.360 nan 0.000 0.458 111 Q N 0.565 120.364 119.800 -0.002 0.000 2.440 111 Q HA -0.169 4.172 4.340 0.001 0.000 0.325 111 Q C -1.191 174.838 176.000 0.047 0.000 1.454 111 Q CA 0.282 56.105 55.803 0.034 0.000 0.828 111 Q CB -1.343 27.429 28.738 0.058 0.000 1.104 111 Q HN 0.363 nan 8.270 nan 0.000 0.358 112 E N 0.121 120.345 120.200 0.039 0.000 2.277 112 E HA 0.531 4.881 4.350 0.001 0.000 0.274 112 E C -0.335 176.313 176.600 0.080 0.000 1.022 112 E CA -0.694 55.745 56.400 0.065 0.000 0.853 112 E CB 1.749 31.487 29.700 0.063 0.000 1.086 112 E HN 0.069 nan 8.360 nan 0.000 0.397 113 V N 2.378 122.349 119.914 0.095 0.000 2.409 113 V HA 0.193 4.314 4.120 0.001 0.000 0.290 113 V C -0.565 175.599 176.094 0.117 0.000 1.017 113 V CA -0.582 61.773 62.300 0.091 0.000 0.841 113 V CB 1.608 33.467 31.823 0.061 0.000 1.003 113 V HN 0.598 nan 8.190 nan 0.000 0.426 114 S N 3.410 119.202 115.700 0.153 0.000 2.525 114 S HA 0.767 5.238 4.470 0.001 0.000 0.290 114 S C 0.235 174.971 174.600 0.226 0.000 1.152 114 S CA -0.432 57.884 58.200 0.193 0.000 1.072 114 S CB 1.745 65.047 63.200 0.170 0.000 1.027 114 S HN 0.975 nan 8.310 nan 0.000 0.500 115 A N 2.924 125.837 122.820 0.155 0.000 2.260 115 A HA 0.505 4.825 4.320 0.001 0.000 0.308 115 A C -0.213 177.374 177.584 0.006 0.000 1.254 115 A CA -0.561 51.514 52.037 0.064 0.000 0.874 115 A CB 0.007 19.005 19.000 -0.003 0.000 1.153 115 A HN 0.895 nan 8.150 nan 0.000 0.527 116 L N 3.640 124.839 121.223 -0.040 0.000 2.433 116 L HA 0.466 4.807 4.340 0.001 0.000 0.275 116 L C 1.192 177.903 176.870 -0.266 0.000 1.128 116 L CA 1.457 56.041 54.840 -0.426 0.000 0.875 116 L CB 0.274 42.233 42.059 -0.167 0.000 1.171 116 L HN 1.286 nan 8.230 nan 0.000 0.463 117 G N 2.470 111.057 108.800 -0.354 0.000 2.175 117 G HA2 -0.060 3.901 3.960 0.001 0.000 0.244 117 G HA3 -0.060 3.901 3.960 0.001 0.000 0.244 117 G C 0.619 175.543 174.900 0.040 0.000 0.982 117 G CA -0.167 44.828 45.100 -0.174 0.000 0.641 117 G HN 1.720 nan 8.290 nan 0.000 0.527 118 G N -1.173 107.648 108.800 0.034 0.000 2.549 118 G HA2 0.241 4.202 3.960 0.001 0.000 0.404 118 G HA3 0.241 4.202 3.960 0.001 0.000 0.404 118 G C -0.597 174.347 174.900 0.073 0.000 1.292 118 G CA -0.292 44.873 45.100 0.108 0.000 0.935 118 G HN 1.252 nan 8.290 nan 0.000 0.512 119 I N 1.598 122.155 120.570 -0.022 0.000 2.439 119 I HA 0.352 4.523 4.170 0.001 0.000 0.283 119 I C -2.342 173.605 176.117 -0.283 0.000 1.023 119 I CA -2.106 59.124 61.300 -0.118 0.000 1.100 119 I CB 2.558 40.509 38.000 -0.081 0.000 1.238 119 I HN 0.195 nan 8.210 nan 0.000 0.445 120 P HA -0.058 nan 4.420 nan 0.000 0.269 120 P C 0.250 177.438 177.300 -0.186 0.000 1.209 120 P CA 0.016 62.751 63.100 -0.608 0.000 0.776 120 P CB 0.533 31.946 31.700 -0.478 0.000 0.876 121 Y N 2.953 123.121 120.300 -0.220 0.000 2.207 121 Y HA -0.253 4.298 4.550 0.001 0.000 0.287 121 Y C 2.161 178.077 175.900 0.026 0.000 1.156 121 Y CA 2.470 60.526 58.100 -0.073 0.000 1.182 121 Y CB -0.816 37.625 38.460 -0.031 0.000 0.979 121 Y HN 0.362 nan 8.280 nan 0.000 0.521 122 S N -0.833 114.893 115.700 0.044 0.000 2.595 122 S HA -0.162 4.309 4.470 0.001 0.000 0.235 122 S C 1.668 176.284 174.600 0.028 0.000 0.974 122 S CA 0.994 59.223 58.200 0.048 0.000 0.942 122 S CB -0.336 62.946 63.200 0.136 0.000 0.766 122 S HN 0.733 nan 8.310 nan 0.000 0.536 123 Q N 0.132 119.847 119.800 -0.141 0.000 2.319 123 Q HA 0.367 4.708 4.340 0.001 0.000 0.209 123 Q C -0.285 175.661 176.000 -0.090 0.000 0.884 123 Q CA -0.142 55.357 55.803 -0.506 0.000 0.938 123 Q CB 0.279 28.647 28.738 -0.616 0.000 1.098 123 Q HN 0.596 nan 8.270 nan 0.000 0.517 124 I N 1.912 122.491 120.570 0.014 0.000 2.312 124 I HA -0.005 4.166 4.170 0.001 0.000 0.291 124 I C 0.378 176.540 176.117 0.076 0.000 1.031 124 I CA -0.349 60.994 61.300 0.071 0.000 1.293 124 I CB 0.638 38.699 38.000 0.102 0.000 1.403 124 I HN 0.211 nan 8.210 nan 0.000 0.484 125 Y N 6.994 127.143 120.300 -0.252 0.000 2.163 125 Y HA 0.049 4.600 4.550 0.002 0.000 0.288 125 Y C 1.275 176.925 175.900 -0.417 0.000 1.136 125 Y CA 1.419 59.129 58.100 -0.652 0.000 1.147 125 Y CB 0.137 38.194 38.460 -0.672 0.000 0.987 125 Y HN 0.586 nan 8.280 nan 0.000 0.509 126 G N -2.867 105.800 108.800 -0.221 0.000 2.435 126 G HA2 0.389 4.349 3.960 0.001 0.000 0.296 126 G HA3 0.389 4.349 3.960 0.001 0.000 0.296 126 G C -2.103 172.759 174.900 -0.063 0.000 1.240 126 G CA -0.342 44.444 45.100 -0.524 0.000 0.872 126 G HN 0.387 nan 8.290 nan 0.000 0.480 127 W N -2.146 119.018 121.300 -0.225 0.000 3.161 127 W HA 0.772 5.433 4.660 0.001 0.000 0.314 127 W C -2.330 173.986 176.519 -0.338 0.000 1.245 127 W CA -1.730 55.449 57.345 -0.277 0.000 1.191 127 W CB 0.577 29.771 29.460 -0.443 0.000 1.392 127 W HN 0.573 nan 8.180 nan 0.000 0.568 128 Y N 1.334 121.721 120.300 0.146 0.000 2.468 128 Y HA 0.690 5.241 4.550 0.001 0.000 0.342 128 Y C 0.654 176.552 175.900 -0.002 0.000 1.021 128 Y CA -1.415 56.726 58.100 0.070 0.000 1.079 128 Y CB 1.962 40.435 38.460 0.022 0.000 1.226 128 Y HN 0.206 nan 8.280 nan 0.000 0.460 129 R N 1.084 121.625 120.500 0.069 0.000 2.428 129 R HA 0.693 5.034 4.340 0.001 0.000 0.294 129 R C -1.442 174.685 176.300 -0.289 0.000 1.000 129 R CA -0.960 54.989 56.100 -0.250 0.000 0.960 129 R CB 1.455 31.631 30.300 -0.207 0.000 1.076 129 R HN 0.349 nan 8.270 nan 0.000 0.475 130 V N 2.860 122.449 119.914 -0.541 0.000 2.407 130 V HA 0.233 4.353 4.120 0.001 0.000 0.291 130 V C -0.690 175.081 176.094 -0.539 0.000 1.018 130 V CA -0.898 61.060 62.300 -0.570 0.000 0.842 130 V CB 1.492 32.725 31.823 -0.983 0.000 0.996 130 V HN 0.781 nan 8.190 nan 0.000 0.426 131 N N 4.679 123.176 118.700 -0.339 0.000 2.424 131 N HA 0.605 5.346 4.740 0.001 0.000 0.271 131 N C -0.493 174.912 175.510 -0.177 0.000 0.985 131 N CA -0.732 52.100 53.050 -0.362 0.000 0.921 131 N CB 0.648 39.010 38.487 -0.208 0.000 1.149 131 N HN 0.587 nan 8.380 nan 0.000 0.492 132 F N 1.525 121.445 119.950 -0.050 0.000 3.067 132 F HA -0.231 4.297 4.527 0.001 0.000 0.279 132 F C 1.546 177.359 175.800 0.022 0.000 0.945 132 F CA 0.857 58.858 58.000 0.003 0.000 0.948 132 F CB -2.073 36.926 39.000 -0.002 0.000 0.898 132 F HN 0.841 nan 8.300 nan 0.000 0.746 133 G N -1.933 106.928 108.800 0.102 0.000 2.179 133 G HA2 -0.202 3.759 3.960 0.001 0.000 0.260 133 G HA3 -0.202 3.759 3.960 0.001 0.000 0.260 133 G C -0.021 174.975 174.900 0.161 0.000 0.977 133 G CA -0.032 45.162 45.100 0.157 0.000 0.641 133 G HN 0.815 nan 8.290 nan 0.000 0.533 134 V N 2.135 122.084 119.914 0.059 0.000 2.394 134 V HA 0.535 4.656 4.120 0.001 0.000 0.282 134 V C 0.972 176.995 176.094 -0.119 0.000 1.031 134 V CA -0.889 61.421 62.300 0.016 0.000 0.881 134 V CB 1.661 33.511 31.823 0.045 0.000 0.982 134 V HN 0.313 nan 8.190 nan 0.000 0.451 135 I N 3.534 123.971 120.570 -0.222 0.000 2.556 135 I HA 0.121 4.292 4.170 0.001 0.000 0.284 135 I C 0.287 176.308 176.117 -0.159 0.000 1.114 135 I CA 0.117 61.249 61.300 -0.279 0.000 1.418 135 I CB 0.555 38.279 38.000 -0.462 0.000 1.394 135 I HN 0.607 nan 8.210 nan 0.000 0.552 136 D N 6.880 127.231 120.400 -0.082 0.000 2.441 136 D HA -0.014 4.627 4.640 0.001 0.000 0.221 136 D C 1.305 177.667 176.300 0.104 0.000 1.156 136 D CA -0.386 53.624 54.000 0.017 0.000 0.896 136 D CB 0.738 41.578 40.800 0.066 0.000 1.028 136 D HN 0.544 nan 8.370 nan 0.000 0.509 137 E N 3.439 123.657 120.200 0.030 0.000 2.492 137 E HA -0.247 4.104 4.350 0.001 0.000 0.204 137 E C 0.218 176.968 176.600 0.249 0.000 1.073 137 E CA 0.295 56.735 56.400 0.066 0.000 0.887 137 E CB -0.107 29.582 29.700 -0.017 0.000 0.813 137 E HN 0.362 nan 8.360 nan 0.000 0.562 138 R N 1.384 122.021 120.500 0.228 0.000 2.210 138 R HA 0.173 4.514 4.340 0.001 0.000 0.338 138 R C -0.601 175.765 176.300 0.109 0.000 1.062 138 R CA -0.625 55.532 56.100 0.094 0.000 0.902 138 R CB 0.401 30.667 30.300 -0.056 0.000 1.050 138 R HN 0.067 nan 8.270 nan 0.000 0.461 139 L N 5.820 127.002 121.223 -0.069 0.000 2.325 139 L HA 0.205 4.546 4.340 0.001 0.000 0.284 139 L C -1.024 175.627 176.870 -0.364 0.000 1.089 139 L CA -0.128 54.443 54.840 -0.447 0.000 0.836 139 L CB 0.263 42.031 42.059 -0.486 0.000 1.184 139 L HN 0.596 nan 8.230 nan 0.000 0.444 140 H N 4.589 123.272 119.070 -0.645 0.000 2.620 140 H HA 0.453 5.009 4.556 0.001 0.000 0.313 140 H C -0.117 174.616 175.328 -0.992 0.000 1.075 140 H CA -0.355 55.267 56.048 -0.710 0.000 1.397 140 H CB 0.471 29.790 29.762 -0.738 0.000 1.446 140 H HN 0.404 nan 8.280 nan 0.000 0.493 141 R N 2.369 122.486 120.500 -0.639 0.000 2.357 141 R HA 0.120 4.461 4.340 0.001 0.000 0.296 141 R C 0.106 176.004 176.300 -0.670 0.000 1.052 141 R CA -0.683 54.990 56.100 -0.711 0.000 0.988 141 R CB 0.837 30.822 30.300 -0.526 0.000 1.025 141 R HN 0.617 nan 8.270 nan 0.000 0.469 142 N N 2.161 120.457 118.700 -0.672 0.000 2.458 142 N HA 0.039 4.780 4.740 0.001 0.000 0.270 142 N C 0.650 176.056 175.510 -0.173 0.000 1.102 142 N CA 0.120 52.962 53.050 -0.345 0.000 0.967 142 N CB 0.768 39.124 38.487 -0.218 0.000 1.078 142 N HN 0.403 nan 8.380 nan 0.000 0.471 143 R N 2.223 122.697 120.500 -0.043 0.000 2.189 143 R HA 0.012 4.353 4.340 0.001 0.000 0.218 143 R C 0.215 176.541 176.300 0.043 0.000 1.074 143 R CA 0.920 57.021 56.100 0.001 0.000 0.991 143 R CB 0.274 30.598 30.300 0.039 0.000 0.883 143 R HN 0.690 nan 8.270 nan 0.000 0.457 144 E N -0.044 120.185 120.200 0.048 0.000 2.419 144 E HA -0.028 4.322 4.350 0.001 0.000 0.190 144 E C -0.793 175.834 176.600 0.045 0.000 1.040 144 E CA -0.294 56.145 56.400 0.065 0.000 0.900 144 E CB 0.205 30.006 29.700 0.168 0.000 1.054 144 E HN 0.184 nan 8.360 nan 0.000 0.462 145 Y N 2.341 122.597 120.300 -0.073 0.000 2.377 145 Y HA 0.050 4.601 4.550 0.001 0.000 0.330 145 Y C 0.016 175.976 175.900 0.100 0.000 1.108 145 Y CA -0.886 57.209 58.100 -0.008 0.000 1.308 145 Y CB 0.513 38.949 38.460 -0.040 0.000 1.216 145 Y HN -0.181 nan 8.280 nan 0.000 0.518 146 R N 5.774 126.073 120.500 -0.334 0.000 2.419 146 R HA 0.026 4.367 4.340 0.001 0.000 0.305 146 R C 0.300 176.344 176.300 -0.426 0.000 1.242 146 R CA 0.049 56.017 56.100 -0.221 0.000 1.105 146 R CB 0.061 30.314 30.300 -0.078 0.000 1.116 146 R HN 0.909 nan 8.270 nan 0.000 0.523 147 D N 2.234 122.485 120.400 -0.248 0.000 2.097 147 D HA -0.164 4.477 4.640 0.001 0.000 0.195 147 D C 1.813 178.116 176.300 0.006 0.000 0.989 147 D CA 1.269 55.255 54.000 -0.023 0.000 0.827 147 D CB 0.293 41.228 40.800 0.226 0.000 0.966 147 D HN 0.394 nan 8.370 nan 0.000 0.456 148 R N -1.299 119.201 120.500 -0.001 0.000 2.081 148 R HA -0.210 4.130 4.340 0.001 0.000 0.235 148 R C 2.195 178.475 176.300 -0.032 0.000 1.131 148 R CA 1.255 57.355 56.100 -0.001 0.000 0.960 148 R CB -0.487 29.815 30.300 0.004 0.000 0.856 148 R HN 0.330 nan 8.270 nan 0.000 0.436 149 Y N -0.089 120.085 120.300 -0.209 0.000 2.133 149 Y HA -0.216 4.335 4.550 0.001 0.000 0.287 149 Y C 1.556 177.232 175.900 -0.373 0.000 1.134 149 Y CA 1.693 59.594 58.100 -0.333 0.000 1.133 149 Y CB -0.416 37.744 38.460 -0.499 0.000 0.987 149 Y HN 0.057 nan 8.280 nan 0.000 0.502 150 Y N 0.092 120.302 120.300 -0.149 0.000 2.457 150 Y HA -0.034 4.517 4.550 0.001 0.000 0.292 150 Y C 2.597 178.448 175.900 -0.083 0.000 1.125 150 Y CA 1.026 59.036 58.100 -0.150 0.000 1.254 150 Y CB -0.602 37.811 38.460 -0.078 0.000 1.012 150 Y HN 0.065 nan 8.280 nan 0.000 0.555 151 R N 1.307 121.839 120.500 0.053 0.000 2.159 151 R HA -0.245 4.096 4.340 0.001 0.000 0.252 151 R C 1.108 177.414 176.300 0.010 0.000 1.144 151 R CA 2.228 58.363 56.100 0.060 0.000 0.961 151 R CB -0.245 30.072 30.300 0.029 0.000 0.877 151 R HN 0.471 nan 8.270 nan 0.000 0.444 152 N N -0.127 118.540 118.700 -0.055 0.000 2.205 152 N HA 0.042 4.783 4.740 0.001 0.000 0.201 152 N C 0.116 175.581 175.510 -0.074 0.000 1.128 152 N CA 0.015 53.027 53.050 -0.063 0.000 0.867 152 N CB 0.189 38.627 38.487 -0.081 0.000 0.996 152 N HN 0.173 nan 8.380 nan 0.000 0.503 153 L N 0.582 121.762 121.223 -0.072 0.000 2.421 153 L HA 0.336 4.676 4.340 0.001 0.000 0.263 153 L C 0.321 177.187 176.870 -0.005 0.000 1.122 153 L CA -0.409 54.400 54.840 -0.053 0.000 0.804 153 L CB 0.537 42.566 42.059 -0.050 0.000 1.150 153 L HN 0.033 nan 8.230 nan 0.000 0.457 154 N N 0.364 119.056 118.700 -0.013 0.000 2.629 154 N HA 0.467 5.208 4.740 0.001 0.000 0.279 154 N C -0.707 174.780 175.510 -0.039 0.000 1.344 154 N CA -0.712 52.327 53.050 -0.019 0.000 0.789 154 N CB 1.983 40.457 38.487 -0.022 0.000 1.508 154 N HN 0.236 nan 8.380 nan 0.000 0.516 155 I N 1.258 121.794 120.570 -0.058 0.000 2.892 155 I HA 0.005 4.175 4.170 0.001 0.000 0.287 155 I C 1.148 177.174 176.117 -0.151 0.000 1.205 155 I CA -0.222 61.010 61.300 -0.114 0.000 1.409 155 I CB -0.310 37.639 38.000 -0.085 0.000 1.367 155 I HN 0.473 nan 8.210 nan 0.000 0.597 156 A N 8.292 130.929 122.820 -0.306 0.000 2.450 156 A HA 0.414 4.735 4.320 0.001 0.000 0.255 156 A C -1.958 175.524 177.584 -0.171 0.000 1.096 156 A CA -1.052 50.807 52.037 -0.295 0.000 0.778 156 A CB -0.636 17.961 19.000 -0.672 0.000 1.031 156 A HN 0.544 nan 8.150 nan 0.000 0.494 157 P HA 0.084 nan 4.420 nan 0.000 0.268 157 P C 0.863 178.136 177.300 -0.044 0.000 1.208 157 P CA 0.533 63.615 63.100 -0.030 0.000 0.777 157 P CB 0.855 32.552 31.700 -0.006 0.000 0.875 158 A N 2.948 125.703 122.820 -0.107 0.000 1.986 158 A HA -0.239 4.081 4.320 0.001 0.000 0.220 158 A C 2.068 179.127 177.584 -0.875 0.000 1.171 158 A CA 1.777 53.608 52.037 -0.344 0.000 0.640 158 A CB -1.197 17.655 19.000 -0.247 0.000 0.811 158 A HN 0.658 nan 8.150 nan 0.000 0.451 159 E N -0.212 119.687 120.200 -0.501 0.000 2.097 159 E HA -0.219 4.132 4.350 0.001 0.000 0.196 159 E C 1.131 177.535 176.600 -0.328 0.000 1.000 159 E CA 1.331 57.513 56.400 -0.363 0.000 0.804 159 E CB -0.220 29.489 29.700 0.014 0.000 0.740 159 E HN 0.563 nan 8.360 nan 0.000 0.454 160 D N -0.779 119.549 120.400 -0.120 0.000 2.347 160 D HA -0.035 4.606 4.640 0.001 0.000 0.215 160 D C 1.707 177.984 176.300 -0.039 0.000 0.976 160 D CA 0.773 54.804 54.000 0.051 0.000 0.884 160 D CB -0.009 40.933 40.800 0.237 0.000 0.915 160 D HN 0.261 nan 8.370 nan 0.000 0.526 161 G N -0.580 108.090 108.800 -0.216 0.000 2.719 161 G HA2 -0.143 3.818 3.960 0.001 0.000 0.211 161 G HA3 -0.143 3.818 3.960 0.001 0.000 0.211 161 G C 1.085 175.793 174.900 -0.320 0.000 1.140 161 G CA -0.130 44.660 45.100 -0.517 0.000 0.790 161 G HN 0.139 nan 8.290 nan 0.000 0.529 162 Y N 2.103 122.328 120.300 -0.126 0.000 2.139 162 Y HA -0.242 4.309 4.550 0.002 0.000 0.282 162 Y C 2.846 178.900 175.900 0.255 0.000 1.179 162 Y CA 1.509 59.642 58.100 0.055 0.000 1.161 162 Y CB -0.468 37.879 38.460 -0.189 0.000 0.970 162 Y HN 0.322 nan 8.280 nan 0.000 0.511 163 R N 0.199 120.898 120.500 0.332 0.000 2.339 163 R HA 0.049 4.389 4.340 0.001 0.000 0.199 163 R C 0.973 177.397 176.300 0.207 0.000 1.018 163 R CA 1.032 57.344 56.100 0.354 0.000 1.036 163 R CB -0.564 29.900 30.300 0.273 0.000 0.899 163 R HN 0.351 nan 8.270 nan 0.000 0.473 164 L N 0.013 121.257 121.223 0.035 0.000 2.766 164 L HA 0.373 4.714 4.340 0.001 0.000 0.242 164 L C 2.155 178.940 176.870 -0.143 0.000 1.136 164 L CA 0.104 54.886 54.840 -0.096 0.000 0.933 164 L CB 0.312 42.166 42.059 -0.341 0.000 1.241 164 L HN 0.210 nan 8.230 nan 0.000 0.522 165 A N -0.435 122.305 122.820 -0.135 0.000 1.997 165 A HA -0.318 4.003 4.320 0.001 0.000 0.221 165 A C 1.741 178.996 177.584 -0.548 0.000 1.172 165 A CA 1.481 53.236 52.037 -0.470 0.000 0.645 165 A CB -0.883 17.671 19.000 -0.742 0.000 0.813 165 A HN 0.659 nan 8.150 nan 0.000 0.454 166 c N -3.064 115.422 118.600 -0.190 0.000 4.432 166 c HA -0.169 4.402 4.570 0.001 0.000 0.294 166 c C 0.096 174.064 174.090 -0.204 0.000 1.398 166 c CA -0.517 55.773 56.329 -0.065 0.000 1.988 166 c CB -3.212 39.270 42.510 -0.047 0.000 1.251 166 c HN 0.396 nan 8.230 nan 0.000 0.791 167 F N 2.560 122.211 119.950 -0.499 0.000 2.450 167 F HA 0.415 4.943 4.527 0.002 0.000 0.339 167 F C -0.653 174.914 175.800 -0.388 0.000 1.146 167 F CA -1.641 55.754 58.000 -1.009 0.000 1.267 167 F CB 0.075 37.996 39.000 -1.798 0.000 1.178 167 F HN 0.175 nan 8.300 nan 0.000 0.585 168 P HA 0.016 nan 4.420 nan 0.000 0.269 168 P C -2.159 175.301 177.300 0.268 0.000 1.215 168 P CA -1.111 62.044 63.100 0.092 0.000 0.780 168 P CB 0.311 32.045 31.700 0.057 0.000 0.898 169 P HA -0.227 nan 4.420 nan 0.000 0.216 169 P C 0.598 178.049 177.300 0.252 0.000 1.157 169 P CA 2.040 65.295 63.100 0.259 0.000 0.880 169 P CB -0.369 31.393 31.700 0.104 0.000 0.791 170 D N -3.120 117.366 120.400 0.144 0.000 2.325 170 D HA -0.070 4.571 4.640 0.001 0.000 0.225 170 D C 0.847 177.164 176.300 0.029 0.000 1.096 170 D CA -0.262 53.785 54.000 0.078 0.000 0.844 170 D CB -1.278 39.541 40.800 0.032 0.000 0.925 170 D HN 0.264 nan 8.370 nan 0.000 0.513 171 H N 2.487 121.505 119.070 -0.086 0.000 2.899 171 H HA -0.031 4.526 4.556 0.002 0.000 0.303 171 H C 1.570 176.667 175.328 -0.386 0.000 1.042 171 H CA 0.043 55.899 56.048 -0.319 0.000 1.479 171 H CB 1.102 30.526 29.762 -0.563 0.000 1.493 171 H HN 0.146 nan 8.280 nan 0.000 0.534 172 Q N 4.505 124.008 119.800 -0.495 0.000 2.290 172 Q HA -0.234 4.107 4.340 0.001 0.000 0.211 172 Q C 1.733 177.510 176.000 -0.371 0.000 0.991 172 Q CA 1.653 57.247 55.803 -0.350 0.000 0.893 172 Q CB -0.923 27.628 28.738 -0.311 0.000 0.913 172 Q HN 0.669 nan 8.270 nan 0.000 0.428 173 A N 0.778 123.168 122.820 -0.715 0.000 1.986 173 A HA -0.155 4.166 4.320 0.001 0.000 0.220 173 A C 1.842 179.216 177.584 -0.349 0.000 1.171 173 A CA 1.331 52.773 52.037 -0.992 0.000 0.640 173 A CB -1.381 16.060 19.000 -2.599 0.000 0.811 173 A HN 0.617 nan 8.150 nan 0.000 0.451 174 W N -0.500 120.663 121.300 -0.228 0.000 2.465 174 W HA -0.031 4.630 4.660 0.001 0.000 0.268 174 W C 1.610 178.134 176.519 0.008 0.000 1.242 174 W CA 0.452 57.786 57.345 -0.019 0.000 1.248 174 W CB 0.102 29.549 29.460 -0.022 0.000 1.118 174 W HN 0.229 nan 8.180 nan 0.000 0.587 175 R N 1.072 121.682 120.500 0.183 0.000 2.721 175 R HA 0.102 4.443 4.340 0.001 0.000 0.296 175 R C -0.346 176.002 176.300 0.080 0.000 1.174 175 R CA 0.231 56.395 56.100 0.107 0.000 1.129 175 R CB -0.406 29.922 30.300 0.047 0.000 1.316 175 R HN 0.245 nan 8.270 nan 0.000 0.571 176 E N -0.999 119.275 120.200 0.122 0.000 2.416 176 E HA 0.194 4.545 4.350 0.001 0.000 0.280 176 E C -1.447 175.186 176.600 0.055 0.000 1.055 176 E CA -1.090 55.366 56.400 0.092 0.000 0.825 176 E CB 0.863 30.626 29.700 0.105 0.000 1.312 176 E HN -0.076 nan 8.360 nan 0.000 0.452 177 E N 1.463 121.611 120.200 -0.087 0.000 2.384 177 E HA 0.103 4.454 4.350 0.001 0.000 0.266 177 E C -1.569 174.741 176.600 -0.483 0.000 1.012 177 E CA -1.509 54.709 56.400 -0.303 0.000 0.901 177 E CB 0.775 30.324 29.700 -0.251 0.000 0.967 177 E HN 0.350 nan 8.360 nan 0.000 0.435 178 P HA 0.041 nan 4.420 nan 0.000 0.275 178 P C 0.365 177.303 177.300 -0.603 0.000 1.310 178 P CA 0.066 62.683 63.100 -0.804 0.000 0.904 178 P CB 0.283 31.457 31.700 -0.877 0.000 1.381 179 W N 0.312 121.509 121.300 -0.172 0.000 2.392 179 W HA -0.042 4.619 4.660 0.001 0.000 0.279 179 W C 1.954 178.675 176.519 0.337 0.000 1.225 179 W CA 0.203 57.641 57.345 0.156 0.000 1.233 179 W CB -1.019 28.505 29.460 0.106 0.000 1.122 179 W HN 0.016 nan 8.180 nan 0.000 0.561 180 I N 0.583 121.320 120.570 0.280 0.000 2.208 180 I HA -0.352 3.819 4.170 0.001 0.000 0.245 180 I C 2.299 178.549 176.117 0.221 0.000 1.097 180 I CA 1.769 63.199 61.300 0.217 0.000 1.363 180 I CB -0.272 37.774 38.000 0.078 0.000 1.051 180 I HN -0.127 nan 8.210 nan 0.000 0.413 181 H N -0.688 118.403 119.070 0.035 0.000 2.546 181 H HA -0.025 4.532 4.556 0.001 0.000 0.277 181 H C 0.971 176.114 175.328 -0.307 0.000 1.004 181 H CA 1.040 56.992 56.048 -0.159 0.000 1.231 181 H CB -0.383 29.214 29.762 -0.275 0.000 1.382 181 H HN 0.605 nan 8.280 nan 0.000 0.580 182 H N -1.401 117.827 119.070 0.263 0.000 3.058 182 H HA 0.482 5.039 4.556 0.001 0.000 0.266 182 H C 0.665 176.095 175.328 0.169 0.000 1.135 182 H CA 0.208 56.406 56.048 0.249 0.000 1.174 182 H CB 0.663 30.641 29.762 0.360 0.000 1.581 182 H HN 0.180 nan 8.280 nan 0.000 0.553 183 A N 2.397 125.298 122.820 0.135 0.000 2.548 183 A HA 0.199 4.520 4.320 0.001 0.000 0.247 183 A C -1.987 175.351 177.584 -0.411 0.000 1.067 183 A CA -0.901 50.860 52.037 -0.460 0.000 0.757 183 A CB -0.101 18.618 19.000 -0.469 0.000 0.996 183 A HN 0.102 nan 8.150 nan 0.000 0.504 184 P HA 0.114 nan 4.420 nan 0.000 0.270 184 P C -0.202 176.948 177.300 -0.250 0.000 1.227 184 P CA -0.220 62.721 63.100 -0.264 0.000 0.788 184 P CB 0.353 31.922 31.700 -0.219 0.000 0.926 185 Q N 1.117 120.833 119.800 -0.141 0.000 2.256 185 Q HA 0.306 4.646 4.340 0.001 0.000 0.281 185 Q C 0.920 176.845 176.000 -0.125 0.000 1.162 185 Q CA 1.488 57.223 55.803 -0.113 0.000 0.943 185 Q CB -1.240 27.459 28.738 -0.065 0.000 1.195 185 Q HN 0.727 nan 8.270 nan 0.000 0.403 186 G N 2.366 111.080 108.800 -0.143 0.000 2.192 186 G HA2 -0.199 3.762 3.960 0.001 0.000 0.193 186 G HA3 -0.199 3.762 3.960 0.001 0.000 0.193 186 G C -0.228 174.570 174.900 -0.170 0.000 0.999 186 G CA -0.242 44.784 45.100 -0.123 0.000 0.659 186 G HN 0.686 nan 8.290 nan 0.000 0.503 187 c N 1.292 119.697 118.600 -0.325 0.000 2.322 187 c HA 0.867 5.438 4.570 0.001 0.000 0.324 187 c C 1.371 175.229 174.090 -0.387 0.000 1.284 187 c CA 0.045 56.077 56.329 -0.494 0.000 1.606 187 c CB 0.318 42.082 42.510 -1.242 0.000 2.251 187 c HN 2.037 nan 8.230 nan 0.000 0.502 197 D N -0.101 120.299 120.400 -0.000 0.000 2.309 197 D HA -0.025 4.615 4.640 0.001 0.000 0.212 197 D C 2.330 178.627 176.300 -0.004 0.000 0.968 197 D CA 1.998 56.000 54.000 0.003 0.000 0.882 197 D CB -0.091 40.712 40.800 0.004 0.000 0.918 197 D HN 0.258 nan 8.370 nan 0.000 0.503 198 T N -0.774 113.772 114.554 -0.013 0.000 2.665 198 T HA -0.258 4.092 4.350 0.001 0.000 0.268 198 T C 2.209 176.890 174.700 -0.032 0.000 1.035 198 T CA 1.427 63.514 62.100 -0.022 0.000 1.151 198 T CB -0.989 67.862 68.868 -0.029 0.000 0.862 198 T HN 0.403 nan 8.240 nan 0.000 0.438 199 c N 1.957 120.532 118.600 -0.042 0.000 2.393 199 c HA -0.179 4.392 4.570 0.001 0.000 0.276 199 c C 2.491 176.571 174.090 -0.018 0.000 1.215 199 c CA 1.375 57.667 56.329 -0.062 0.000 1.743 199 c CB -1.688 40.786 42.510 -0.061 0.000 2.044 199 c HN 0.645 nan 8.230 nan 0.000 0.464 200 N N 0.802 119.508 118.700 0.010 0.000 2.025 200 N HA -0.204 4.537 4.740 0.001 0.000 0.194 200 N C 1.810 177.330 175.510 0.016 0.000 1.044 200 N CA 1.978 55.044 53.050 0.028 0.000 0.851 200 N CB -0.452 38.053 38.487 0.029 0.000 1.036 200 N HN 0.826 nan 8.380 nan 0.000 0.422 201 E N 0.961 121.164 120.200 0.006 0.000 2.204 201 E HA -0.189 4.162 4.350 0.001 0.000 0.195 201 E C 1.421 178.021 176.600 0.001 0.000 0.990 201 E CA 0.907 57.309 56.400 0.003 0.000 0.821 201 E CB -0.014 29.686 29.700 -0.000 0.000 0.750 201 E HN 0.339 nan 8.360 nan 0.000 0.477 202 E N 0.727 120.922 120.200 -0.008 0.000 2.072 202 E HA -0.076 4.275 4.350 0.001 0.000 0.190 202 E C 2.118 178.718 176.600 0.000 0.000 0.982 202 E CA 1.468 57.860 56.400 -0.013 0.000 0.803 202 E CB -0.157 29.519 29.700 -0.040 0.000 0.755 202 E HN 0.310 nan 8.360 nan 0.000 0.453 203 T N 1.486 116.045 114.554 0.008 0.000 2.708 203 T HA -0.156 4.195 4.350 0.001 0.000 0.266 203 T C 1.930 176.649 174.700 0.032 0.000 1.037 203 T CA 1.262 63.383 62.100 0.035 0.000 1.146 203 T CB -0.127 68.786 68.868 0.074 0.000 0.865 203 T HN 0.208 nan 8.240 nan 0.000 0.435 204 Q N 0.486 120.300 119.800 0.024 0.000 2.124 204 Q HA -0.076 4.265 4.340 0.001 0.000 0.202 204 Q C 2.267 178.274 176.000 0.012 0.000 0.977 204 Q CA 1.220 57.031 55.803 0.014 0.000 0.850 204 Q CB -0.176 28.566 28.738 0.008 0.000 0.901 204 Q HN 0.486 nan 8.270 nan 0.000 0.429 205 N N -0.012 118.697 118.700 0.015 0.000 2.188 205 N HA -0.093 4.647 4.740 0.001 0.000 0.184 205 N C 1.534 177.066 175.510 0.036 0.000 1.018 205 N CA 0.697 53.759 53.050 0.019 0.000 0.858 205 N CB 0.114 38.610 38.487 0.015 0.000 0.989 205 N HN 0.120 nan 8.380 nan 0.000 0.426 206 L N -0.539 120.710 121.223 0.043 0.000 2.056 206 L HA -0.073 4.268 4.340 0.001 0.000 0.207 206 L C 2.226 179.152 176.870 0.094 0.000 1.078 206 L CA 0.800 55.683 54.840 0.072 0.000 0.749 206 L CB -0.457 41.642 42.059 0.066 0.000 0.901 206 L HN 0.172 nan 8.230 nan 0.000 0.433 207 S N -0.662 115.069 115.700 0.051 0.000 2.368 207 S HA -0.167 4.304 4.470 0.001 0.000 0.225 207 S C 1.986 176.622 174.600 0.059 0.000 1.030 207 S CA 1.853 60.073 58.200 0.033 0.000 0.999 207 S CB -0.325 62.867 63.200 -0.014 0.000 0.844 207 S HN 0.433 nan 8.310 nan 0.000 0.459 208 T N 2.291 116.864 114.554 0.032 0.000 2.867 208 T HA 0.118 4.469 4.350 0.001 0.000 0.268 208 T C 1.687 176.422 174.700 0.059 0.000 1.057 208 T CA 0.738 62.850 62.100 0.020 0.000 1.136 208 T CB -0.285 68.581 68.868 -0.002 0.000 0.874 208 T HN 0.301 nan 8.240 nan 0.000 0.466 209 I N -0.246 120.376 120.570 0.086 0.000 2.163 209 I HA -0.137 4.034 4.170 0.001 0.000 0.240 209 I C 2.209 178.403 176.117 0.129 0.000 1.081 209 I CA 1.313 62.668 61.300 0.091 0.000 1.353 209 I CB -0.341 37.714 38.000 0.092 0.000 1.054 209 I HN 0.176 nan 8.210 nan 0.000 0.407 210 Y N 1.193 121.530 120.300 0.062 0.000 2.114 210 Y HA -0.327 4.224 4.550 0.001 0.000 0.282 210 Y C 2.370 178.341 175.900 0.118 0.000 1.165 210 Y CA 1.836 59.996 58.100 0.101 0.000 1.148 210 Y CB -0.199 38.329 38.460 0.114 0.000 0.972 210 Y HN 0.084 nan 8.280 nan 0.000 0.504 211 L N 0.491 121.870 121.223 0.260 0.000 2.005 211 L HA -0.187 4.154 4.340 0.001 0.000 0.207 211 L C 2.337 179.281 176.870 0.123 0.000 1.072 211 L CA 1.695 56.640 54.840 0.175 0.000 0.744 211 L CB -0.692 41.396 42.059 0.047 0.000 0.895 211 L HN 0.046 nan 8.230 nan 0.000 0.433 212 R N 0.242 120.784 120.500 0.070 0.000 2.105 212 R HA -0.165 4.176 4.340 0.001 0.000 0.239 212 R C 2.108 178.434 176.300 0.042 0.000 1.135 212 R CA 1.733 57.862 56.100 0.048 0.000 0.967 212 R CB -0.807 29.511 30.300 0.031 0.000 0.861 212 R HN 0.617 nan 8.270 nan 0.000 0.442 213 E N -0.588 119.628 120.200 0.027 0.000 2.072 213 E HA -0.184 4.167 4.350 0.001 0.000 0.190 213 E C 1.806 178.403 176.600 -0.003 0.000 0.982 213 E CA 0.837 57.229 56.400 -0.014 0.000 0.803 213 E CB -0.249 29.415 29.700 -0.059 0.000 0.755 213 E HN 0.294 nan 8.360 nan 0.000 0.453 214 Y N 2.121 122.381 120.300 -0.067 0.000 2.181 214 Y HA -0.225 4.326 4.550 0.001 0.000 0.288 214 Y C 2.183 178.145 175.900 0.103 0.000 1.146 214 Y CA 1.723 59.826 58.100 0.004 0.000 1.164 214 Y CB -0.013 38.471 38.460 0.041 0.000 0.982 214 Y HN -0.021 nan 8.280 nan 0.000 0.515 215 Q N -1.047 118.847 119.800 0.157 0.000 2.181 215 Q HA -0.218 4.122 4.340 0.001 0.000 0.205 215 Q C 2.538 178.586 176.000 0.079 0.000 0.980 215 Q CA 1.641 57.582 55.803 0.230 0.000 0.862 215 Q CB -0.314 28.576 28.738 0.253 0.000 0.905 215 Q HN 0.434 nan 8.270 nan 0.000 0.429 216 S N 0.221 115.899 115.700 -0.036 0.000 2.383 216 S HA -0.118 4.353 4.470 0.001 0.000 0.227 216 S C 1.754 176.244 174.600 -0.184 0.000 1.026 216 S CA 0.853 58.986 58.200 -0.112 0.000 0.981 216 S CB 0.110 63.263 63.200 -0.079 0.000 0.818 216 S HN 0.145 nan 8.310 nan 0.000 0.472 217 K N 1.106 121.373 120.400 -0.221 0.000 2.103 217 K HA 0.000 4.321 4.320 0.001 0.000 0.207 217 K C 2.117 178.470 176.600 -0.412 0.000 1.048 217 K CA 1.120 57.233 56.287 -0.290 0.000 0.930 217 K CB -1.103 31.226 32.500 -0.285 0.000 0.716 217 K HN 0.376 nan 8.250 nan 0.000 0.444 218 V N 1.551 121.245 119.914 -0.367 0.000 2.358 218 V HA -0.199 3.922 4.120 0.001 0.000 0.246 218 V C 2.245 178.178 176.094 -0.268 0.000 1.047 218 V CA 1.592 63.740 62.300 -0.253 0.000 1.035 218 V CB -0.367 31.475 31.823 0.032 0.000 0.658 218 V HN 0.306 nan 8.190 nan 0.000 0.452 219 K N -0.111 120.067 120.400 -0.369 0.000 2.147 219 K HA -0.134 4.186 4.320 0.001 0.000 0.205 219 K C 2.375 178.670 176.600 -0.509 0.000 1.049 219 K CA 1.192 56.987 56.287 -0.821 0.000 0.936 219 K CB -0.220 31.708 32.500 -0.952 0.000 0.722 219 K HN 0.368 nan 8.250 nan 0.000 0.446 220 R N 0.465 120.766 120.500 -0.330 0.000 2.120 220 R HA -0.110 4.230 4.340 0.001 0.000 0.234 220 R C 2.376 178.533 176.300 -0.239 0.000 1.123 220 R CA 1.120 57.085 56.100 -0.225 0.000 0.975 220 R CB 0.041 30.216 30.300 -0.208 0.000 0.866 220 R HN 0.190 nan 8.270 nan 0.000 0.446 221 Q N 0.431 120.022 119.800 -0.348 0.000 1.961 221 Q HA -0.085 4.256 4.340 0.001 0.000 0.197 221 Q C 2.314 178.199 176.000 -0.191 0.000 0.977 221 Q CA 1.512 57.106 55.803 -0.348 0.000 0.830 221 Q CB -0.346 28.065 28.738 -0.545 0.000 0.896 221 Q HN 0.440 nan 8.270 nan 0.000 0.437 222 I N -2.493 117.985 120.570 -0.153 0.000 2.286 222 I HA -0.153 4.017 4.170 0.001 0.000 0.248 222 I C 1.682 177.927 176.117 0.214 0.000 1.115 222 I CA 1.416 62.721 61.300 0.007 0.000 1.392 222 I CB -0.439 37.625 38.000 0.107 0.000 1.065 222 I HN -0.103 nan 8.210 nan 0.000 0.418 223 F N 1.956 121.905 119.950 -0.002 0.000 2.456 223 F HA 0.067 4.595 4.527 0.002 0.000 0.298 223 F C 2.753 178.579 175.800 0.042 0.000 1.104 223 F CA 0.328 58.392 58.000 0.107 0.000 1.435 223 F CB -1.301 37.725 39.000 0.044 0.000 1.078 223 F HN 0.097 nan 8.300 nan 0.000 0.546 224 S N -0.023 115.753 115.700 0.127 0.000 2.419 224 S HA -0.162 4.308 4.470 0.001 0.000 0.233 224 S C 1.463 176.045 174.600 -0.031 0.000 1.016 224 S CA 1.116 59.336 58.200 0.033 0.000 0.974 224 S CB -0.291 62.893 63.200 -0.026 0.000 0.786 224 S HN 0.290 nan 8.310 nan 0.000 0.492 225 D N 0.353 120.671 120.400 -0.138 0.000 2.265 225 D HA -0.082 4.559 4.640 0.001 0.000 0.208 225 D C 0.914 177.044 176.300 -0.284 0.000 0.977 225 D CA 1.037 54.877 54.000 -0.267 0.000 0.871 225 D CB -0.158 40.371 40.800 -0.451 0.000 0.925 225 D HN 0.518 nan 8.370 nan 0.000 0.485 226 Y N -0.092 120.219 120.300 0.018 0.000 2.478 226 Y HA 0.137 4.687 4.550 0.001 0.000 0.261 226 Y C 0.967 176.854 175.900 -0.021 0.000 1.127 226 Y CA -0.385 57.707 58.100 -0.014 0.000 1.288 226 Y CB -0.251 38.177 38.460 -0.053 0.000 1.084 226 Y HN -0.166 nan 8.280 nan 0.000 0.530 227 Q N 1.429 121.292 119.800 0.105 0.000 2.271 227 Q HA 0.168 4.508 4.340 0.001 0.000 0.273 227 Q C -0.401 175.620 176.000 0.035 0.000 1.051 227 Q CA 0.173 56.010 55.803 0.058 0.000 0.901 227 Q CB 0.814 29.574 28.738 0.037 0.000 1.174 227 Q HN 0.068 nan 8.270 nan 0.000 0.385 228 S N 4.287 120.004 115.700 0.028 0.000 2.449 228 S HA 0.355 4.826 4.470 0.001 0.000 0.310 228 S C -1.011 173.594 174.600 0.008 0.000 1.096 228 S CA -0.828 57.383 58.200 0.018 0.000 1.095 228 S CB 0.532 63.744 63.200 0.020 0.000 1.007 228 S HN 0.660 nan 8.310 nan 0.000 0.474 229 E N 2.381 122.584 120.200 0.005 0.000 2.366 229 E HA 0.290 4.641 4.350 0.001 0.000 0.266 229 E C -0.302 176.297 176.600 -0.001 0.000 1.051 229 E CA -0.315 56.085 56.400 -0.000 0.000 0.884 229 E CB 1.116 30.817 29.700 0.001 0.000 1.006 229 E HN 0.370 nan 8.360 nan 0.000 0.417 230 V N 1.818 121.728 119.914 -0.007 0.000 2.612 230 V HA 0.096 4.217 4.120 0.001 0.000 0.301 230 V C 0.145 176.234 176.094 -0.008 0.000 1.046 230 V CA -0.795 61.500 62.300 -0.009 0.000 0.946 230 V CB 1.845 33.656 31.823 -0.020 0.000 1.003 230 V HN 0.536 nan 8.190 nan 0.000 0.459 231 D N 2.906 123.308 120.400 0.003 0.000 2.441 231 D HA 0.290 4.931 4.640 0.001 0.000 0.221 231 D C 0.960 177.261 176.300 0.000 0.000 1.156 231 D CA -0.062 53.951 54.000 0.022 0.000 0.896 231 D CB 0.780 41.606 40.800 0.043 0.000 1.028 231 D HN 0.451 nan 8.370 nan 0.000 0.509 232 I N 2.832 123.365 120.570 -0.062 0.000 2.394 232 I HA -0.280 3.891 4.170 0.001 0.000 0.251 232 I C 1.309 177.346 176.117 -0.133 0.000 1.136 232 I CA 0.732 61.950 61.300 -0.137 0.000 1.425 232 I CB -0.152 37.702 38.000 -0.242 0.000 1.079 232 I HN 0.411 nan 8.210 nan 0.000 0.425 233 Y N 0.509 120.807 120.300 -0.003 0.000 2.352 233 Y HA -0.179 4.372 4.550 0.001 0.000 0.292 233 Y C 2.423 178.322 175.900 -0.003 0.000 1.136 233 Y CA 1.193 59.291 58.100 -0.003 0.000 1.227 233 Y CB -0.600 37.859 38.460 -0.002 0.000 0.991 233 Y HN 0.291 nan 8.280 nan 0.000 0.545 234 N N 0.211 118.993 118.700 0.137 0.000 2.336 234 N HA -0.127 4.614 4.740 0.001 0.000 0.177 234 N C 2.059 177.596 175.510 0.045 0.000 1.018 234 N CA 0.406 53.503 53.050 0.079 0.000 0.878 234 N CB 0.068 38.590 38.487 0.058 0.000 0.997 234 N HN 0.235 nan 8.380 nan 0.000 0.433 235 R N 0.054 120.569 120.500 0.026 0.000 2.090 235 R HA 0.095 4.436 4.340 0.001 0.000 0.228 235 R C 0.708 177.011 176.300 0.005 0.000 1.110 235 R CA 0.797 56.901 56.100 0.006 0.000 0.973 235 R CB 0.074 30.368 30.300 -0.012 0.000 0.869 235 R HN 0.123 nan 8.270 nan 0.000 0.440 236 I N 0.000 120.573 120.570 0.005 0.000 2.984 236 I HA 0.000 4.171 4.170 0.001 0.000 0.288 236 I CA 0.000 61.304 61.300 0.007 0.000 1.566 236 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 236 I HN 0.000 nan 8.210 nan 0.000 0.494