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 2fmt_1_A DATA FIRST_RESID 1 DATA SEQUENCE SESLRIIFAG TPDFAARHLD ALLSSGHNVV GVFTQPDRPA GRGKKLMPSP DATA SEQUENCE VKVLAEEKGL PVFQPVSLRP QENQQLVAEL QADVMVVVAY GLILPKAVLE DATA SEQUENCE MPRLGCINVH GSLLPRWRGA APIQRSLWAG DAETGVTIMQ MDVGLDTGDM DATA SEQUENCE LYKLSCPITA EDTSGTLYDK LAELGPQGLI TTLKQLADGT AKPEVQDETL DATA SEQUENCE VTYAEKLSKE EARIDWSLSA AQLERCIRAF NPWPMSWLEI EGQPVKVWKA DATA SEQUENCE SVIDTATNAA PGTILEANKQ GIQVATGDGI LNLLSLQPAG KKAMSAQDLL DATA SEQUENCE NSRREWFVPG NRLV 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.588 174.600 -0.021 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 1 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 2 E N 1.089 121.278 120.200 -0.019 0.000 2.241 2 E HA 0.625 4.975 4.350 -0.000 0.000 0.263 2 E C -0.906 175.685 176.600 -0.016 0.000 0.882 2 E CA -0.730 55.662 56.400 -0.014 0.000 0.769 2 E CB 1.515 31.211 29.700 -0.007 0.000 1.185 2 E HN 0.249 nan 8.360 nan 0.000 0.415 3 S N 3.467 119.155 115.700 -0.019 0.000 2.549 3 S HA 0.107 4.577 4.470 -0.000 0.000 0.283 3 S C 0.475 175.083 174.600 0.013 0.000 1.320 3 S CA -0.481 57.708 58.200 -0.018 0.000 1.058 3 S CB 0.213 63.399 63.200 -0.024 0.000 0.882 3 S HN 0.451 nan 8.310 nan 0.000 0.498 4 L N 4.070 125.315 121.223 0.037 0.000 2.513 4 L HA 0.112 4.452 4.340 -0.000 0.000 0.272 4 L C 0.993 177.891 176.870 0.048 0.000 1.187 4 L CA 0.089 54.955 54.840 0.044 0.000 0.895 4 L CB 0.139 42.236 42.059 0.063 0.000 1.147 4 L HN 0.494 nan 8.230 nan 0.000 0.483 5 R N 5.256 125.774 120.500 0.030 0.000 2.421 5 R HA 0.320 4.660 4.340 -0.000 0.000 0.305 5 R C -0.603 175.716 176.300 0.030 0.000 1.039 5 R CA 0.099 56.217 56.100 0.030 0.000 1.003 5 R CB 0.213 30.524 30.300 0.018 0.000 0.959 5 R HN 0.517 nan 8.270 nan 0.000 0.427 6 I N 4.882 125.480 120.570 0.047 0.000 2.433 6 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 6 I C 0.143 176.291 176.117 0.051 0.000 1.001 6 I CA -0.847 60.479 61.300 0.044 0.000 1.119 6 I CB 1.796 39.833 38.000 0.061 0.000 1.289 6 I HN 0.385 nan 8.210 nan 0.000 0.438 7 I N 5.566 126.139 120.570 0.005 0.000 2.336 7 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 7 I C -0.748 175.374 176.117 0.009 0.000 0.991 7 I CA -0.494 60.797 61.300 -0.017 0.000 1.227 7 I CB 1.385 39.271 38.000 -0.189 0.000 1.366 7 I HN 0.376 nan 8.210 nan 0.000 0.466 8 F N 5.915 125.835 119.950 -0.049 0.000 2.443 8 F HA 0.731 5.257 4.527 -0.000 0.000 0.335 8 F C -0.233 175.496 175.800 -0.118 0.000 1.104 8 F CA -0.733 57.222 58.000 -0.075 0.000 1.013 8 F CB 1.515 40.504 39.000 -0.019 0.000 1.136 8 F HN 0.447 nan 8.300 nan 0.000 0.470 9 A N 4.345 126.532 122.820 -1.054 0.000 2.409 9 A HA 0.786 5.106 4.320 -0.000 0.000 0.300 9 A C -0.447 176.491 177.584 -1.075 0.000 1.273 9 A CA 0.101 51.505 52.037 -1.055 0.000 0.774 9 A CB 0.188 18.470 19.000 -1.196 0.000 1.144 9 A HN 1.179 nan 8.150 nan 0.000 0.472 10 G N -0.144 108.303 108.800 -0.589 0.000 2.649 10 G HA2 0.569 4.529 3.960 -0.000 0.000 0.290 10 G HA3 0.569 4.529 3.960 -0.000 0.000 0.290 10 G C -0.139 174.866 174.900 0.175 0.000 1.426 10 G CA 0.325 45.343 45.100 -0.137 0.000 0.794 10 G HN 0.434 nan 8.290 nan 0.000 0.483 11 T N 0.142 114.828 114.554 0.220 0.000 3.321 11 T HA 0.397 4.747 4.350 -0.000 0.000 0.251 11 T C -2.050 172.749 174.700 0.165 0.000 0.999 11 T CA 0.273 62.492 62.100 0.198 0.000 1.186 11 T CB 0.394 69.363 68.868 0.169 0.000 1.163 11 T HN 0.520 nan 8.240 nan 0.000 0.399 12 P HA 0.247 nan 4.420 nan 0.000 0.275 12 P C -0.125 177.298 177.300 0.205 0.000 1.266 12 P CA -0.103 63.093 63.100 0.161 0.000 0.793 12 P CB 0.949 32.749 31.700 0.167 0.000 1.074 13 D N -0.358 120.155 120.400 0.188 0.000 2.133 13 D HA -0.196 4.444 4.640 -0.000 0.000 0.195 13 D C 1.638 178.103 176.300 0.276 0.000 0.997 13 D CA 1.353 55.471 54.000 0.196 0.000 0.840 13 D CB -0.571 40.332 40.800 0.171 0.000 0.947 13 D HN 0.306 nan 8.370 nan 0.000 0.452 14 F N 1.960 122.026 119.950 0.192 0.000 2.154 14 F HA -0.224 4.303 4.527 -0.000 0.000 0.301 14 F C 2.317 178.232 175.800 0.192 0.000 1.087 14 F CA 1.300 59.430 58.000 0.216 0.000 1.274 14 F CB -0.213 38.931 39.000 0.238 0.000 1.009 14 F HN -0.083 nan 8.300 nan 0.000 0.485 15 A N -0.023 122.936 122.820 0.231 0.000 1.872 15 A HA 0.074 4.394 4.320 -0.000 0.000 0.214 15 A C 2.448 180.174 177.584 0.238 0.000 1.187 15 A CA 1.393 53.576 52.037 0.243 0.000 0.614 15 A CB -1.522 17.676 19.000 0.331 0.000 0.826 15 A HN 0.430 nan 8.150 nan 0.000 0.442 16 A N -0.001 122.926 122.820 0.178 0.000 1.917 16 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 16 A C 2.221 179.808 177.584 0.005 0.000 1.182 16 A CA 1.796 53.880 52.037 0.077 0.000 0.633 16 A CB -0.549 18.504 19.000 0.088 0.000 0.819 16 A HN 0.415 nan 8.150 nan 0.000 0.448 17 R N -0.838 119.689 120.500 0.046 0.000 2.094 17 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 17 R C 1.983 178.229 176.300 -0.090 0.000 1.137 17 R CA 2.133 58.227 56.100 -0.010 0.000 0.943 17 R CB -1.183 29.119 30.300 0.002 0.000 0.850 17 R HN 0.762 nan 8.270 nan 0.000 0.433 18 H N 0.365 119.300 119.070 -0.225 0.000 2.387 18 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 18 H C 1.811 176.859 175.328 -0.467 0.000 1.090 18 H CA 1.366 57.259 56.048 -0.258 0.000 1.332 18 H CB -0.303 29.398 29.762 -0.101 0.000 1.386 18 H HN 0.034 nan 8.280 nan 0.000 0.516 19 L N 0.499 121.360 121.223 -0.603 0.000 1.973 19 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 19 L C 2.211 178.858 176.870 -0.371 0.000 1.073 19 L CA 1.971 56.308 54.840 -0.838 0.000 0.746 19 L CB -0.845 40.720 42.059 -0.823 0.000 0.891 19 L HN 0.265 nan 8.230 nan 0.000 0.433 20 D N -0.483 119.779 120.400 -0.231 0.000 2.170 20 D HA -0.283 4.357 4.640 -0.000 0.000 0.193 20 D C 1.891 178.114 176.300 -0.128 0.000 1.004 20 D CA 1.663 55.584 54.000 -0.132 0.000 0.860 20 D CB 0.186 40.938 40.800 -0.081 0.000 0.931 20 D HN 0.490 nan 8.370 nan 0.000 0.448 21 A N 0.994 123.716 122.820 -0.163 0.000 1.851 21 A HA -0.154 4.165 4.320 -0.000 0.000 0.216 21 A C 2.717 180.229 177.584 -0.121 0.000 1.195 21 A CA 1.456 53.405 52.037 -0.148 0.000 0.622 21 A CB -1.029 17.843 19.000 -0.213 0.000 0.831 21 A HN 0.368 nan 8.150 nan 0.000 0.444 22 L N -0.489 120.619 121.223 -0.192 0.000 2.013 22 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 22 L C 2.668 179.568 176.870 0.051 0.000 1.073 22 L CA 1.450 56.187 54.840 -0.171 0.000 0.753 22 L CB -0.731 41.147 42.059 -0.301 0.000 0.890 22 L HN 0.428 nan 8.230 nan 0.000 0.432 23 L N -1.002 120.201 121.223 -0.032 0.000 1.955 23 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 23 L C 2.701 179.580 176.870 0.016 0.000 1.072 23 L CA 1.599 56.439 54.840 -0.000 0.000 0.755 23 L CB -0.849 41.188 42.059 -0.037 0.000 0.888 23 L HN 0.177 nan 8.230 nan 0.000 0.432 24 S N -0.689 115.007 115.700 -0.008 0.000 2.420 24 S HA -0.208 4.262 4.470 -0.000 0.000 0.237 24 S C 2.051 176.658 174.600 0.011 0.000 1.023 24 S CA 1.638 59.834 58.200 -0.006 0.000 0.991 24 S CB -0.305 62.884 63.200 -0.019 0.000 0.792 24 S HN 0.412 nan 8.310 nan 0.000 0.488 25 S N 0.281 116.013 115.700 0.053 0.000 2.607 25 S HA 0.261 4.731 4.470 -0.000 0.000 0.224 25 S C 1.043 175.654 174.600 0.019 0.000 0.969 25 S CA 0.660 58.914 58.200 0.090 0.000 0.927 25 S CB -0.633 62.701 63.200 0.222 0.000 0.772 25 S HN 0.803 nan 8.310 nan 0.000 0.533 26 G N 1.635 110.445 108.800 0.017 0.000 2.417 26 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.291 26 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.291 26 G C -0.445 174.316 174.900 -0.231 0.000 1.094 26 G CA 0.172 45.222 45.100 -0.083 0.000 1.146 26 G HN 0.681 nan 8.290 nan 0.000 0.519 27 H N -0.877 118.176 119.070 -0.029 0.000 2.797 27 H HA 0.659 5.214 4.556 -0.000 0.000 0.362 27 H C 0.123 175.443 175.328 -0.014 0.000 1.183 27 H CA -0.865 55.170 56.048 -0.022 0.000 1.197 27 H CB 1.343 31.089 29.762 -0.026 0.000 1.835 27 H HN 0.194 nan 8.280 nan 0.000 0.567 28 N N 1.006 119.781 118.700 0.124 0.000 2.699 28 N HA 0.164 4.904 4.740 -0.000 0.000 0.232 28 N C -1.563 173.996 175.510 0.081 0.000 1.027 28 N CA -0.310 52.785 53.050 0.074 0.000 0.920 28 N CB 0.404 38.917 38.487 0.044 0.000 1.148 28 N HN 0.292 nan 8.380 nan 0.000 0.509 29 V N 4.775 124.735 119.914 0.077 0.000 2.356 29 V HA 0.018 4.138 4.120 -0.000 0.000 0.258 29 V C 1.812 177.962 176.094 0.094 0.000 1.065 29 V CA -0.342 62.008 62.300 0.083 0.000 0.935 29 V CB 0.391 32.254 31.823 0.067 0.000 1.061 29 V HN 0.606 nan 8.190 nan 0.000 0.484 30 V N 2.811 122.780 119.914 0.090 0.000 2.427 30 V HA 0.278 4.397 4.120 -0.000 0.000 0.248 30 V C 0.924 177.113 176.094 0.159 0.000 1.051 30 V CA 1.555 63.915 62.300 0.099 0.000 1.048 30 V CB -0.552 31.312 31.823 0.068 0.000 0.666 30 V HN 0.786 nan 8.190 nan 0.000 0.456 31 G N -1.203 107.707 108.800 0.184 0.000 2.690 31 G HA2 0.606 4.566 3.960 -0.000 0.000 0.293 31 G HA3 0.606 4.566 3.960 -0.000 0.000 0.293 31 G C -1.757 173.369 174.900 0.377 0.000 1.399 31 G CA -0.278 45.013 45.100 0.319 0.000 0.890 31 G HN 0.309 nan 8.290 nan 0.000 0.485 32 V N 0.475 120.679 119.914 0.482 0.000 2.604 32 V HA 0.687 4.807 4.120 -0.000 0.000 0.305 32 V C -1.250 175.126 176.094 0.470 0.000 1.043 32 V CA -0.715 61.853 62.300 0.448 0.000 0.888 32 V CB 1.609 33.619 31.823 0.311 0.000 0.995 32 V HN 0.570 nan 8.190 nan 0.000 0.429 33 F N 2.479 122.452 119.950 0.038 0.000 2.493 33 F HA 0.775 5.302 4.527 -0.000 0.000 0.329 33 F C 0.553 176.336 175.800 -0.029 0.000 1.126 33 F CA -0.430 57.571 58.000 0.001 0.000 0.937 33 F CB 2.277 41.160 39.000 -0.194 0.000 1.146 33 F HN 0.681 nan 8.300 nan 0.000 0.442 34 T N -0.763 113.981 114.554 0.316 0.000 2.591 34 T HA 0.578 4.927 4.350 -0.000 0.000 0.274 34 T C -0.796 174.129 174.700 0.376 0.000 0.945 34 T CA -0.849 61.471 62.100 0.367 0.000 1.087 34 T CB 1.484 70.476 68.868 0.207 0.000 1.416 34 T HN 0.308 nan 8.240 nan 0.000 0.514 35 Q N 1.999 121.930 119.800 0.219 0.000 2.227 35 Q HA 0.520 4.860 4.340 -0.000 0.000 0.245 35 Q C -2.519 173.520 176.000 0.066 0.000 0.926 35 Q CA -2.306 53.557 55.803 0.100 0.000 0.895 35 Q CB 1.112 29.871 28.738 0.036 0.000 1.230 35 Q HN 0.463 nan 8.270 nan 0.000 0.450 36 P HA -0.009 nan 4.420 nan 0.000 0.271 36 P C -0.946 176.357 177.300 0.006 0.000 1.216 36 P CA -0.197 62.913 63.100 0.017 0.000 0.771 36 P CB 0.569 32.273 31.700 0.007 0.000 0.864 37 D N 3.027 123.429 120.400 0.002 0.000 2.601 37 D HA 0.017 4.656 4.640 -0.000 0.000 0.229 37 D C 0.831 177.125 176.300 -0.009 0.000 1.140 37 D CA 1.031 55.029 54.000 -0.003 0.000 0.862 37 D CB 0.313 41.109 40.800 -0.007 0.000 1.192 37 D HN 0.322 nan 8.370 nan 0.000 0.480 38 R N 1.653 122.145 120.500 -0.013 0.000 2.766 38 R HA 0.440 4.780 4.340 -0.000 0.000 0.270 38 R C -2.773 173.515 176.300 -0.020 0.000 1.035 38 R CA -1.788 54.301 56.100 -0.019 0.000 0.911 38 R CB 1.068 31.353 30.300 -0.025 0.000 1.243 38 R HN 0.201 nan 8.270 nan 0.000 0.460 39 P HA 0.214 nan 4.420 nan 0.000 0.271 39 P C -1.461 175.822 177.300 -0.028 0.000 1.220 39 P CA -0.115 62.972 63.100 -0.022 0.000 0.768 39 P CB 0.944 32.632 31.700 -0.021 0.000 0.848 40 A N 2.899 125.704 122.820 -0.025 0.000 2.541 40 A HA 0.615 4.935 4.320 -0.000 0.000 0.285 40 A C 0.146 177.715 177.584 -0.025 0.000 1.058 40 A CA 0.001 52.018 52.037 -0.033 0.000 0.886 40 A CB 0.046 19.021 19.000 -0.041 0.000 1.411 40 A HN 0.806 nan 8.150 nan 0.000 0.403 41 G N 1.985 110.771 108.800 -0.022 0.000 2.919 41 G HA2 0.270 4.230 3.960 -0.000 0.000 0.225 41 G HA3 0.270 4.230 3.960 -0.000 0.000 0.225 41 G C -0.034 174.865 174.900 -0.003 0.000 1.117 41 G CA 0.362 45.456 45.100 -0.011 0.000 1.033 41 G HN 2.338 nan 8.290 nan 0.000 0.532 42 R N -1.148 119.351 120.500 -0.003 0.000 2.022 42 R HA 0.097 4.437 4.340 -0.000 0.000 0.372 42 R C 1.281 177.580 176.300 -0.001 0.000 1.161 42 R CA 2.183 58.283 56.100 0.001 0.000 0.928 42 R CB -1.091 29.214 30.300 0.007 0.000 2.817 42 R HN 2.518 nan 8.270 nan 0.000 0.489 43 G N 2.887 111.685 108.800 -0.003 0.000 2.238 43 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 43 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 43 G C 0.168 175.064 174.900 -0.007 0.000 0.996 43 G CA 0.188 45.285 45.100 -0.004 0.000 0.632 43 G HN 0.692 nan 8.290 nan 0.000 0.503 44 K N -0.032 120.363 120.400 -0.009 0.000 3.071 44 K HA -0.194 4.125 4.320 -0.000 0.000 0.262 44 K C 0.296 176.889 176.600 -0.012 0.000 0.977 44 K CA 1.259 57.539 56.287 -0.013 0.000 0.721 44 K CB -0.615 31.877 32.500 -0.014 0.000 1.293 44 K HN 0.465 nan 8.250 nan 0.000 0.475 45 K N 0.928 121.322 120.400 -0.009 0.000 2.326 45 K HA 0.110 4.430 4.320 -0.000 0.000 0.275 45 K C 0.419 177.013 176.600 -0.010 0.000 1.018 45 K CA -0.586 55.697 56.287 -0.008 0.000 0.962 45 K CB 0.582 33.079 32.500 -0.005 0.000 0.953 45 K HN 0.106 nan 8.250 nan 0.000 0.475 46 L N 4.173 125.390 121.223 -0.010 0.000 2.562 46 L HA 0.006 4.346 4.340 -0.000 0.000 0.271 46 L C -0.177 176.688 176.870 -0.008 0.000 1.167 46 L CA 0.873 55.707 54.840 -0.010 0.000 0.917 46 L CB 0.075 42.128 42.059 -0.010 0.000 1.187 46 L HN 0.388 nan 8.230 nan 0.000 0.482 47 M N 6.434 126.029 119.600 -0.008 0.000 2.436 47 M HA 0.486 4.966 4.480 -0.000 0.000 0.331 47 M C -2.007 174.293 176.300 -0.001 0.000 1.135 47 M CA -2.166 53.131 55.300 -0.004 0.000 0.987 47 M CB 1.256 33.853 32.600 -0.006 0.000 1.687 47 M HN 0.286 nan 8.290 nan 0.000 0.445 48 P HA 0.219 nan 4.420 nan 0.000 0.317 48 P C -0.660 176.651 177.300 0.019 0.000 1.316 48 P CA -0.257 62.850 63.100 0.011 0.000 0.744 48 P CB 0.441 32.148 31.700 0.012 0.000 1.521 49 S N -3.225 112.494 115.700 0.033 0.000 2.632 49 S HA 0.500 4.970 4.470 -0.000 0.000 0.289 49 S C -2.343 172.292 174.600 0.059 0.000 1.115 49 S CA -1.459 56.768 58.200 0.046 0.000 0.889 49 S CB 1.273 64.512 63.200 0.064 0.000 1.116 49 S HN 0.046 nan 8.310 nan 0.000 0.486 50 P HA -0.137 nan 4.420 nan 0.000 0.215 50 P C 1.569 178.924 177.300 0.091 0.000 1.163 50 P CA 1.071 64.218 63.100 0.078 0.000 0.894 50 P CB -0.069 31.688 31.700 0.096 0.000 0.791 51 V N 0.335 120.324 119.914 0.125 0.000 2.233 51 V HA -0.306 3.813 4.120 -0.000 0.000 0.247 51 V C 2.497 178.661 176.094 0.117 0.000 1.050 51 V CA 2.159 64.551 62.300 0.153 0.000 1.010 51 V CB -1.113 30.849 31.823 0.232 0.000 0.637 51 V HN 0.147 nan 8.190 nan 0.000 0.444 52 K N 0.037 120.499 120.400 0.104 0.000 2.000 52 K HA -0.255 4.065 4.320 -0.000 0.000 0.218 52 K C 2.061 178.690 176.600 0.049 0.000 1.053 52 K CA 2.574 58.904 56.287 0.072 0.000 0.946 52 K CB -0.564 31.966 32.500 0.051 0.000 0.723 52 K HN 0.250 nan 8.250 nan 0.000 0.446 53 V N 1.543 121.482 119.914 0.042 0.000 2.277 53 V HA -0.322 3.798 4.120 -0.000 0.000 0.255 53 V C 2.403 178.513 176.094 0.026 0.000 1.074 53 V CA 2.196 64.514 62.300 0.029 0.000 1.058 53 V CB -0.668 31.173 31.823 0.031 0.000 0.656 53 V HN 0.477 nan 8.190 nan 0.000 0.449 54 L N 0.281 121.523 121.223 0.033 0.000 2.093 54 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 54 L C 2.358 179.238 176.870 0.017 0.000 1.085 54 L CA 2.265 57.117 54.840 0.020 0.000 0.755 54 L CB -0.957 41.110 42.059 0.015 0.000 0.904 54 L HN 0.216 nan 8.230 nan 0.000 0.435 55 A N -0.527 122.312 122.820 0.032 0.000 1.835 55 A HA -0.171 4.148 4.320 -0.000 0.000 0.215 55 A C 2.057 179.653 177.584 0.020 0.000 1.199 55 A CA 1.589 53.648 52.037 0.036 0.000 0.615 55 A CB -0.766 18.273 19.000 0.065 0.000 0.838 55 A HN 0.513 nan 8.150 nan 0.000 0.444 56 E N -0.260 119.949 120.200 0.014 0.000 2.082 56 E HA -0.327 4.023 4.350 -0.000 0.000 0.215 56 E C 1.897 178.498 176.600 0.002 0.000 1.048 56 E CA 1.815 58.216 56.400 0.001 0.000 0.869 56 E CB -0.728 28.971 29.700 -0.002 0.000 0.773 56 E HN 0.822 nan 8.360 nan 0.000 0.466 57 E N 0.688 120.890 120.200 0.005 0.000 2.035 57 E HA -0.230 4.120 4.350 -0.000 0.000 0.204 57 E C 1.633 178.235 176.600 0.003 0.000 1.025 57 E CA 1.561 57.963 56.400 0.003 0.000 0.835 57 E CB 0.086 29.788 29.700 0.005 0.000 0.764 57 E HN -0.030 nan 8.360 nan 0.000 0.457 58 K N -0.396 120.007 120.400 0.004 0.000 2.585 58 K HA -0.044 4.275 4.320 -0.000 0.000 0.194 58 K C 0.951 177.556 176.600 0.008 0.000 1.037 58 K CA 0.852 57.142 56.287 0.004 0.000 0.964 58 K CB -0.469 32.032 32.500 0.002 0.000 0.787 58 K HN 0.451 nan 8.250 nan 0.000 0.488 59 G N 1.666 110.470 108.800 0.007 0.000 2.295 59 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.287 59 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.287 59 G C -0.163 174.747 174.900 0.015 0.000 1.055 59 G CA 0.064 45.168 45.100 0.006 0.000 0.922 59 G HN 0.253 nan 8.290 nan 0.000 0.503 60 L N -0.218 121.019 121.223 0.024 0.000 2.334 60 L HA 0.480 4.820 4.340 -0.000 0.000 0.275 60 L C -1.808 175.090 176.870 0.047 0.000 1.036 60 L CA -2.454 52.417 54.840 0.051 0.000 0.807 60 L CB 1.570 43.672 42.059 0.072 0.000 1.231 60 L HN -0.099 nan 8.230 nan 0.000 0.438 61 P HA 0.073 nan 4.420 nan 0.000 0.265 61 P C -0.865 176.455 177.300 0.034 0.000 1.222 61 P CA -0.051 63.077 63.100 0.047 0.000 0.767 61 P CB 0.581 32.443 31.700 0.269 0.000 0.801 62 V N 5.088 124.842 119.914 -0.267 0.000 2.612 62 V HA 0.482 4.602 4.120 -0.000 0.000 0.301 62 V C -0.236 175.440 176.094 -0.697 0.000 1.046 62 V CA -0.225 61.937 62.300 -0.229 0.000 0.946 62 V CB 0.865 32.600 31.823 -0.147 0.000 1.003 62 V HN 0.319 nan 8.190 nan 0.000 0.459 63 F N 1.957 121.672 119.950 -0.392 0.000 2.579 63 F HA 0.480 5.007 4.527 -0.000 0.000 0.325 63 F C 0.313 175.862 175.800 -0.418 0.000 1.162 63 F CA -0.566 57.071 58.000 -0.605 0.000 0.946 63 F CB 1.886 40.023 39.000 -1.438 0.000 1.211 63 F HN 0.396 nan 8.300 nan 0.000 0.447 64 Q N 3.971 123.712 119.800 -0.099 0.000 2.647 64 Q HA 0.232 4.572 4.340 -0.000 0.000 0.400 64 Q C -2.512 173.517 176.000 0.049 0.000 0.959 64 Q CA -1.759 54.050 55.803 0.009 0.000 1.079 64 Q CB 0.744 29.479 28.738 -0.004 0.000 1.351 64 Q HN 0.292 nan 8.270 nan 0.000 0.411 65 P HA -0.026 nan 4.420 nan 0.000 0.267 65 P C 0.873 178.233 177.300 0.100 0.000 1.205 65 P CA 0.125 63.296 63.100 0.119 0.000 0.765 65 P CB 1.711 33.537 31.700 0.210 0.000 0.828 66 V N 1.805 121.752 119.914 0.056 0.000 2.759 66 V HA -0.077 4.043 4.120 -0.000 0.000 0.256 66 V C 1.421 177.526 176.094 0.019 0.000 1.080 66 V CA 1.884 64.200 62.300 0.025 0.000 1.101 66 V CB -0.422 31.409 31.823 0.012 0.000 0.698 66 V HN 0.802 nan 8.190 nan 0.000 0.477 67 S N -2.034 113.693 115.700 0.045 0.000 2.567 67 S HA 0.550 5.020 4.470 -0.000 0.000 0.270 67 S C -0.740 173.904 174.600 0.074 0.000 1.152 67 S CA -0.633 57.588 58.200 0.036 0.000 0.835 67 S CB 1.649 64.858 63.200 0.015 0.000 1.115 67 S HN 0.059 nan 8.310 nan 0.000 0.459 68 L N 2.505 123.766 121.223 0.064 0.000 3.066 68 L HA 0.403 4.742 4.340 -0.000 0.000 0.265 68 L C 1.688 178.583 176.870 0.043 0.000 1.232 68 L CA -0.144 54.742 54.840 0.077 0.000 1.031 68 L CB 0.159 42.271 42.059 0.089 0.000 1.379 68 L HN 0.510 nan 8.230 nan 0.000 0.563 69 R N 1.140 121.658 120.500 0.030 0.000 2.112 69 R HA 0.134 4.474 4.340 -0.000 0.000 0.216 69 R C -1.666 174.648 176.300 0.022 0.000 1.080 69 R CA 0.169 56.280 56.100 0.019 0.000 0.996 69 R CB -0.763 29.543 30.300 0.010 0.000 0.902 69 R HN 0.107 nan 8.270 nan 0.000 0.449 70 P HA 0.054 nan 4.420 nan 0.000 0.271 70 P C -0.107 177.215 177.300 0.035 0.000 1.220 70 P CA 0.003 63.121 63.100 0.030 0.000 0.768 70 P CB 0.991 32.712 31.700 0.034 0.000 0.848 71 Q N 2.598 122.415 119.800 0.028 0.000 2.014 71 Q HA -0.261 4.078 4.340 -0.000 0.000 0.207 71 Q C 1.824 177.847 176.000 0.038 0.000 0.993 71 Q CA 1.877 57.697 55.803 0.028 0.000 0.850 71 Q CB -0.609 28.142 28.738 0.022 0.000 0.916 71 Q HN 0.636 nan 8.270 nan 0.000 0.417 72 E N 0.235 120.458 120.200 0.038 0.000 2.136 72 E HA -0.240 4.110 4.350 -0.000 0.000 0.202 72 E C 1.572 178.212 176.600 0.067 0.000 1.019 72 E CA 1.410 57.838 56.400 0.047 0.000 0.819 72 E CB 0.091 29.815 29.700 0.041 0.000 0.739 72 E HN 0.330 nan 8.360 nan 0.000 0.458 73 N N 0.284 119.029 118.700 0.075 0.000 2.135 73 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 73 N C 1.841 177.423 175.510 0.120 0.000 1.027 73 N CA 0.998 54.115 53.050 0.112 0.000 0.849 73 N CB -0.326 38.231 38.487 0.117 0.000 1.002 73 N HN 0.326 nan 8.380 nan 0.000 0.425 74 Q N 0.523 120.371 119.800 0.080 0.000 2.308 74 Q HA -0.194 4.146 4.340 -0.000 0.000 0.209 74 Q C 1.743 177.770 176.000 0.045 0.000 0.985 74 Q CA 1.136 56.971 55.803 0.054 0.000 0.881 74 Q CB -0.044 28.712 28.738 0.029 0.000 0.917 74 Q HN 0.264 nan 8.270 nan 0.000 0.443 75 Q N 0.741 120.574 119.800 0.055 0.000 2.172 75 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 75 Q C 1.740 177.775 176.000 0.058 0.000 0.964 75 Q CA 1.034 56.865 55.803 0.047 0.000 0.855 75 Q CB -0.090 28.678 28.738 0.049 0.000 0.918 75 Q HN 0.406 nan 8.270 nan 0.000 0.444 76 L N -0.848 120.435 121.223 0.100 0.000 2.187 76 L HA -0.194 4.146 4.340 -0.000 0.000 0.213 76 L C 1.974 178.859 176.870 0.026 0.000 1.100 76 L CA 0.648 55.552 54.840 0.108 0.000 0.765 76 L CB -0.378 41.805 42.059 0.206 0.000 0.904 76 L HN 0.121 nan 8.230 nan 0.000 0.437 77 V N -0.426 119.509 119.914 0.035 0.000 2.256 77 V HA -0.149 3.971 4.120 -0.000 0.000 0.240 77 V C 2.671 178.721 176.094 -0.072 0.000 1.036 77 V CA 1.607 63.859 62.300 -0.081 0.000 1.008 77 V CB -0.812 30.921 31.823 -0.150 0.000 0.648 77 V HN 0.423 nan 8.190 nan 0.000 0.453 78 A N -0.366 122.430 122.820 -0.040 0.000 1.978 78 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 78 A C 2.035 179.611 177.584 -0.013 0.000 1.170 78 A CA 1.633 53.654 52.037 -0.027 0.000 0.636 78 A CB -0.485 18.507 19.000 -0.013 0.000 0.810 78 A HN 0.525 nan 8.150 nan 0.000 0.448 79 E N -0.292 119.909 120.200 0.001 0.000 2.463 79 E HA -0.081 4.269 4.350 -0.000 0.000 0.201 79 E C 1.451 178.059 176.600 0.013 0.000 1.045 79 E CA 0.612 57.023 56.400 0.018 0.000 0.872 79 E CB -0.195 29.533 29.700 0.047 0.000 0.797 79 E HN 0.722 nan 8.360 nan 0.000 0.538 80 L N -0.294 120.920 121.223 -0.015 0.000 2.585 80 L HA 0.086 4.425 4.340 -0.000 0.000 0.226 80 L C 0.187 177.051 176.870 -0.010 0.000 1.113 80 L CA -0.105 54.727 54.840 -0.014 0.000 0.876 80 L CB -0.050 41.974 42.059 -0.057 0.000 1.072 80 L HN -0.078 nan 8.230 nan 0.000 0.468 81 Q N 0.899 120.690 119.800 -0.015 0.000 2.391 81 Q HA -0.200 4.140 4.340 -0.000 0.000 0.366 81 Q C 0.014 176.006 176.000 -0.014 0.000 1.305 81 Q CA 0.283 56.078 55.803 -0.013 0.000 1.123 81 Q CB -0.814 27.923 28.738 -0.002 0.000 1.259 81 Q HN 0.511 nan 8.270 nan 0.000 0.307 82 A N 1.265 124.068 122.820 -0.029 0.000 2.281 82 A HA 0.348 4.668 4.320 -0.000 0.000 0.329 82 A C 0.532 178.102 177.584 -0.024 0.000 1.122 82 A CA -0.526 51.495 52.037 -0.026 0.000 0.850 82 A CB 0.781 19.753 19.000 -0.047 0.000 1.207 82 A HN 0.477 nan 8.150 nan 0.000 0.495 83 D N -0.958 119.434 120.400 -0.014 0.000 2.216 83 D HA 0.135 4.775 4.640 -0.000 0.000 0.208 83 D C 0.433 176.722 176.300 -0.017 0.000 0.960 83 D CA 1.962 55.956 54.000 -0.010 0.000 0.861 83 D CB 0.463 41.264 40.800 0.002 0.000 0.985 83 D HN 0.544 nan 8.370 nan 0.000 0.493 84 V N -2.079 117.823 119.914 -0.021 0.000 3.147 84 V HA 0.508 4.628 4.120 -0.000 0.000 0.299 84 V C -1.186 174.878 176.094 -0.050 0.000 1.302 84 V CA -1.125 61.156 62.300 -0.031 0.000 1.015 84 V CB 2.658 34.471 31.823 -0.015 0.000 1.086 84 V HN -0.089 nan 8.190 nan 0.000 0.437 85 M N 3.321 122.875 119.600 -0.077 0.000 2.181 85 M HA 0.720 5.199 4.480 -0.000 0.000 0.323 85 M C -1.604 174.631 176.300 -0.108 0.000 1.004 85 M CA -0.656 54.569 55.300 -0.124 0.000 0.941 85 M CB 1.717 34.197 32.600 -0.198 0.000 1.579 85 M HN 0.720 nan 8.290 nan 0.000 0.427 86 V N 6.013 125.878 119.914 -0.082 0.000 2.383 86 V HA 0.392 4.512 4.120 -0.000 0.000 0.275 86 V C -0.399 175.541 176.094 -0.257 0.000 1.036 86 V CA -0.570 61.699 62.300 -0.052 0.000 0.889 86 V CB 1.302 33.211 31.823 0.143 0.000 0.985 86 V HN 0.647 nan 8.190 nan 0.000 0.459 87 V N 5.934 125.712 119.914 -0.227 0.000 2.459 87 V HA 0.628 4.748 4.120 -0.000 0.000 0.295 87 V C -0.354 175.605 176.094 -0.224 0.000 1.029 87 V CA -0.497 61.608 62.300 -0.325 0.000 0.874 87 V CB 1.976 33.688 31.823 -0.185 0.000 0.985 87 V HN 0.600 nan 8.190 nan 0.000 0.438 88 V N 3.126 122.861 119.914 -0.299 0.000 2.610 88 V HA 0.692 4.812 4.120 -0.000 0.000 0.298 88 V C 0.264 176.367 176.094 0.015 0.000 1.067 88 V CA -0.392 61.836 62.300 -0.121 0.000 0.894 88 V CB 1.421 33.124 31.823 -0.199 0.000 1.015 88 V HN 1.397 nan 8.190 nan 0.000 0.432 89 A N 3.953 126.856 122.820 0.138 0.000 2.362 89 A HA -0.231 4.089 4.320 -0.000 0.000 0.290 89 A C -0.688 177.015 177.584 0.199 0.000 1.441 89 A CA 0.879 53.028 52.037 0.188 0.000 0.743 89 A CB -1.603 17.560 19.000 0.271 0.000 1.125 89 A HN 1.574 nan 8.150 nan 0.000 0.378 90 Y N 0.473 120.768 120.300 -0.009 0.000 2.328 90 Y HA 0.525 5.075 4.550 -0.000 0.000 0.333 90 Y C 1.176 177.071 175.900 -0.009 0.000 0.958 90 Y CA -0.524 57.560 58.100 -0.026 0.000 1.167 90 Y CB 1.021 39.434 38.460 -0.078 0.000 1.151 90 Y HN 0.452 nan 8.280 nan 0.000 0.470 91 G N 5.415 114.064 108.800 -0.253 0.000 2.480 91 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 91 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 91 G C 0.534 175.229 174.900 -0.341 0.000 1.200 91 G CA 0.175 45.123 45.100 -0.254 0.000 0.782 91 G HN 0.593 nan 8.290 nan 0.000 0.554 92 L N 0.983 121.817 121.223 -0.648 0.000 2.529 92 L HA 0.108 4.448 4.340 -0.000 0.000 0.287 92 L C 0.413 177.142 176.870 -0.236 0.000 1.241 92 L CA -0.057 54.504 54.840 -0.465 0.000 0.857 92 L CB 0.421 42.129 42.059 -0.584 0.000 1.113 92 L HN 0.123 nan 8.230 nan 0.000 0.504 93 I N 3.159 123.665 120.570 -0.107 0.000 2.577 93 I HA 0.259 4.429 4.170 -0.000 0.000 0.300 93 I C -0.164 175.953 176.117 -0.001 0.000 0.990 93 I CA -0.522 60.755 61.300 -0.038 0.000 1.283 93 I CB 1.232 39.215 38.000 -0.030 0.000 1.411 93 I HN 0.374 nan 8.210 nan 0.000 0.515 94 L N 6.255 127.484 121.223 0.010 0.000 2.280 94 L HA 0.434 4.774 4.340 -0.000 0.000 0.287 94 L C -2.355 174.512 176.870 -0.005 0.000 1.023 94 L CA -1.815 53.030 54.840 0.008 0.000 0.819 94 L CB 1.012 43.069 42.059 -0.004 0.000 1.212 94 L HN 0.251 nan 8.230 nan 0.000 0.420 95 P HA 0.071 nan 4.420 nan 0.000 0.272 95 P C 0.438 177.731 177.300 -0.011 0.000 1.223 95 P CA -0.466 62.630 63.100 -0.005 0.000 0.784 95 P CB 0.943 32.643 31.700 0.000 0.000 0.923 96 K N 2.091 122.486 120.400 -0.010 0.000 2.074 96 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 96 K C 1.785 178.376 176.600 -0.015 0.000 1.048 96 K CA 1.868 58.148 56.287 -0.012 0.000 0.926 96 K CB -0.707 31.787 32.500 -0.009 0.000 0.713 96 K HN 0.467 nan 8.250 nan 0.000 0.444 97 A N 0.607 123.420 122.820 -0.012 0.000 1.917 97 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 97 A C 2.254 179.824 177.584 -0.023 0.000 1.182 97 A CA 2.035 54.064 52.037 -0.013 0.000 0.633 97 A CB -0.780 18.216 19.000 -0.007 0.000 0.819 97 A HN 0.200 nan 8.150 nan 0.000 0.448 98 V N -0.435 119.462 119.914 -0.029 0.000 2.270 98 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 98 V C 2.446 178.504 176.094 -0.061 0.000 1.043 98 V CA 1.875 64.145 62.300 -0.050 0.000 1.014 98 V CB -0.854 30.935 31.823 -0.057 0.000 0.645 98 V HN 0.488 nan 8.190 nan 0.000 0.447 99 L N 0.169 121.362 121.223 -0.049 0.000 2.197 99 L HA -0.219 4.121 4.340 -0.000 0.000 0.215 99 L C 2.306 179.150 176.870 -0.043 0.000 1.095 99 L CA 1.864 56.674 54.840 -0.049 0.000 0.764 99 L CB -0.891 41.147 42.059 -0.035 0.000 0.897 99 L HN 0.470 nan 8.230 nan 0.000 0.436 100 E N -1.824 118.354 120.200 -0.036 0.000 2.400 100 E HA -0.024 4.325 4.350 -0.000 0.000 0.195 100 E C 2.167 178.748 176.600 -0.033 0.000 1.012 100 E CA 0.125 56.508 56.400 -0.029 0.000 0.875 100 E CB -0.032 29.656 29.700 -0.021 0.000 0.859 100 E HN 0.485 nan 8.360 nan 0.000 0.498 101 M N 1.050 120.625 119.600 -0.042 0.000 2.065 101 M HA -0.044 4.436 4.480 -0.000 0.000 0.259 101 M C -1.284 174.988 176.300 -0.047 0.000 1.069 101 M CA 1.098 56.371 55.300 -0.044 0.000 1.110 101 M CB -1.595 30.971 32.600 -0.056 0.000 1.328 101 M HN -0.096 nan 8.290 nan 0.000 0.405 102 P HA 0.015 nan 4.420 nan 0.000 0.269 102 P C 0.142 177.420 177.300 -0.036 0.000 1.209 102 P CA 0.304 63.372 63.100 -0.053 0.000 0.776 102 P CB 0.433 32.093 31.700 -0.068 0.000 0.876 103 R N 2.451 122.934 120.500 -0.027 0.000 2.105 103 R HA -0.100 4.240 4.340 -0.000 0.000 0.239 103 R C 1.001 177.290 176.300 -0.017 0.000 1.135 103 R CA 1.562 57.650 56.100 -0.019 0.000 0.967 103 R CB -0.388 29.904 30.300 -0.013 0.000 0.861 103 R HN 0.463 nan 8.270 nan 0.000 0.442 104 L N 0.016 121.227 121.223 -0.020 0.000 2.808 104 L HA 0.327 4.666 4.340 -0.000 0.000 0.246 104 L C 0.710 177.567 176.870 -0.023 0.000 1.153 104 L CA 0.005 54.835 54.840 -0.017 0.000 0.956 104 L CB 0.863 42.914 42.059 -0.012 0.000 1.270 104 L HN 0.527 nan 8.230 nan 0.000 0.528 105 G N -0.141 108.640 108.800 -0.032 0.000 2.693 105 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.226 105 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.226 105 G C -0.494 174.376 174.900 -0.050 0.000 1.354 105 G CA -0.482 44.595 45.100 -0.039 0.000 0.873 105 G HN 0.136 nan 8.290 nan 0.000 0.562 106 C N 0.397 119.665 119.300 -0.054 0.000 2.329 106 C HA 0.733 5.193 4.460 -0.000 0.000 0.329 106 C C 0.864 175.827 174.990 -0.046 0.000 1.275 106 C CA 0.040 59.017 59.018 -0.068 0.000 1.726 106 C CB -0.304 27.383 27.740 -0.088 0.000 2.291 106 C HN 0.843 nan 8.230 nan 0.000 0.514 107 I N 1.546 122.091 120.570 -0.042 0.000 2.530 107 I HA 0.600 4.770 4.170 -0.000 0.000 0.297 107 I C -0.713 175.394 176.117 -0.017 0.000 1.011 107 I CA -0.234 61.057 61.300 -0.016 0.000 1.107 107 I CB 1.468 39.469 38.000 0.003 0.000 1.285 107 I HN 0.577 nan 8.210 nan 0.000 0.436 108 N N 4.451 123.155 118.700 0.005 0.000 2.314 108 N HA 0.427 5.167 4.740 -0.000 0.000 0.304 108 N C -1.416 174.140 175.510 0.076 0.000 1.073 108 N CA -0.443 52.617 53.050 0.017 0.000 0.822 108 N CB 2.794 41.283 38.487 0.004 0.000 1.280 108 N HN 0.567 nan 8.380 nan 0.000 0.489 109 V N 3.985 123.953 119.914 0.090 0.000 2.334 109 V HA 0.183 4.303 4.120 -0.000 0.000 0.267 109 V C 0.302 176.533 176.094 0.227 0.000 1.040 109 V CA -0.569 61.823 62.300 0.152 0.000 0.866 109 V CB 0.029 31.916 31.823 0.107 0.000 1.019 109 V HN 0.578 nan 8.190 nan 0.000 0.468 110 H N 3.680 122.814 119.070 0.107 0.000 2.517 110 H HA 0.349 4.905 4.556 -0.000 0.000 0.317 110 H C 0.866 176.256 175.328 0.103 0.000 1.080 110 H CA -0.476 55.629 56.048 0.095 0.000 1.301 110 H CB 1.806 31.609 29.762 0.069 0.000 1.425 110 H HN 0.748 nan 8.280 nan 0.000 0.471 111 G N 3.858 112.514 108.800 -0.240 0.000 3.284 111 G HA2 0.186 4.145 3.960 -0.000 0.000 0.251 111 G HA3 0.186 4.145 3.960 -0.000 0.000 0.251 111 G C -0.471 174.235 174.900 -0.323 0.000 0.913 111 G CA 0.341 45.282 45.100 -0.265 0.000 1.947 111 G HN 0.570 nan 8.290 nan 0.000 0.635 112 S N -0.686 114.881 115.700 -0.221 0.000 2.615 112 S HA 0.444 4.914 4.470 -0.000 0.000 0.268 112 S C -0.874 173.760 174.600 0.057 0.000 1.146 112 S CA -0.974 57.202 58.200 -0.040 0.000 0.818 112 S CB 0.978 64.186 63.200 0.015 0.000 1.111 112 S HN 0.118 nan 8.310 nan 0.000 0.465 113 L N 2.563 123.839 121.223 0.088 0.000 2.397 113 L HA 0.365 4.704 4.340 -0.000 0.000 0.263 113 L C 0.101 176.994 176.870 0.038 0.000 1.136 113 L CA -0.689 54.182 54.840 0.052 0.000 1.019 113 L CB -0.051 42.025 42.059 0.028 0.000 1.352 113 L HN 0.534 nan 8.230 nan 0.000 0.420 114 L N 3.554 124.821 121.223 0.073 0.000 2.477 114 L HA -0.011 4.329 4.340 -0.000 0.000 0.289 114 L C -0.697 176.163 176.870 -0.016 0.000 1.279 114 L CA -0.758 54.108 54.840 0.044 0.000 0.825 114 L CB -0.051 42.050 42.059 0.069 0.000 1.085 114 L HN 0.374 nan 8.230 nan 0.000 0.548 115 P HA -0.068 nan 4.420 nan 0.000 0.242 115 P C 0.361 177.594 177.300 -0.112 0.000 1.197 115 P CA 0.522 63.580 63.100 -0.071 0.000 0.765 115 P CB 0.112 31.760 31.700 -0.087 0.000 0.936 116 R N -0.137 120.287 120.500 -0.126 0.000 2.643 116 R HA 0.000 4.340 4.340 -0.000 0.000 0.270 116 R C -0.192 176.065 176.300 -0.071 0.000 1.061 116 R CA 0.034 55.981 56.100 -0.255 0.000 1.107 116 R CB -0.223 29.860 30.300 -0.361 0.000 0.999 116 R HN 0.063 nan 8.270 nan 0.000 0.460 117 W N 1.825 123.131 121.300 0.010 0.000 5.721 117 W HA -0.266 4.394 4.660 -0.000 0.000 0.406 117 W C -0.275 176.330 176.519 0.143 0.000 1.576 117 W CA -0.092 57.286 57.345 0.055 0.000 0.977 117 W CB -1.031 28.451 29.460 0.036 0.000 2.771 117 W HN 0.522 nan 8.180 nan 0.000 1.435 118 R N 1.089 121.704 120.500 0.193 0.000 2.442 118 R HA 0.567 4.907 4.340 -0.000 0.000 0.291 118 R C 0.889 177.304 176.300 0.192 0.000 1.069 118 R CA 0.685 56.839 56.100 0.091 0.000 1.022 118 R CB 0.979 31.108 30.300 -0.286 0.000 0.976 118 R HN 0.266 nan 8.270 nan 0.000 0.443 119 G N 0.376 109.307 108.800 0.218 0.000 2.291 119 G HA2 0.127 4.087 3.960 -0.000 0.000 0.249 119 G HA3 0.127 4.087 3.960 -0.000 0.000 0.249 119 G C -0.365 174.679 174.900 0.240 0.000 1.340 119 G CA -0.208 45.033 45.100 0.235 0.000 1.017 119 G HN 0.514 nan 8.290 nan 0.000 0.470 120 A N -0.949 121.971 122.820 0.166 0.000 2.063 120 A HA 0.752 5.072 4.320 -0.000 0.000 0.211 120 A C 1.378 179.011 177.584 0.081 0.000 1.177 120 A CA 1.995 54.100 52.037 0.114 0.000 0.759 120 A CB 0.032 19.070 19.000 0.064 0.000 0.857 120 A HN 2.311 nan 8.150 nan 0.000 0.468 121 A N 0.057 122.907 122.820 0.049 0.000 3.030 121 A HA 0.637 4.957 4.320 -0.000 0.000 0.335 121 A C -2.270 175.256 177.584 -0.098 0.000 1.089 121 A CA -0.979 51.051 52.037 -0.011 0.000 0.807 121 A CB 0.531 19.515 19.000 -0.028 0.000 1.099 121 A HN 0.118 nan 8.150 nan 0.000 0.474 122 P HA 0.060 nan 4.420 nan 0.000 0.226 122 P C 1.417 178.534 177.300 -0.304 0.000 1.161 122 P CA 0.338 63.318 63.100 -0.201 0.000 0.804 122 P CB 0.245 31.807 31.700 -0.230 0.000 0.829 123 I N -0.541 119.896 120.570 -0.221 0.000 2.094 123 I HA -0.278 3.892 4.170 -0.000 0.000 0.234 123 I C 2.317 178.369 176.117 -0.110 0.000 1.063 123 I CA 1.609 62.807 61.300 -0.171 0.000 1.328 123 I CB -0.883 36.994 38.000 -0.204 0.000 1.058 123 I HN -0.139 nan 8.210 nan 0.000 0.400 124 Q N 0.479 120.268 119.800 -0.018 0.000 2.112 124 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 124 Q C 2.287 178.235 176.000 -0.086 0.000 0.987 124 Q CA 1.447 57.251 55.803 0.000 0.000 0.858 124 Q CB -0.283 28.491 28.738 0.061 0.000 0.905 124 Q HN 0.242 nan 8.270 nan 0.000 0.420 125 R N 0.328 120.657 120.500 -0.285 0.000 2.105 125 R HA -0.106 4.234 4.340 -0.000 0.000 0.239 125 R C 2.483 178.417 176.300 -0.611 0.000 1.135 125 R CA 1.638 57.448 56.100 -0.483 0.000 0.967 125 R CB -1.190 28.538 30.300 -0.953 0.000 0.861 125 R HN 0.523 nan 8.270 nan 0.000 0.442 126 S N 1.179 116.428 115.700 -0.752 0.000 2.351 126 S HA -0.165 4.305 4.470 -0.000 0.000 0.220 126 S C 2.023 176.625 174.600 0.003 0.000 1.035 126 S CA 1.358 59.401 58.200 -0.261 0.000 1.031 126 S CB -0.686 62.496 63.200 -0.031 0.000 0.928 126 S HN 0.243 nan 8.310 nan 0.000 0.433 127 L N 0.605 121.816 121.223 -0.019 0.000 2.131 127 L HA 0.072 4.412 4.340 -0.000 0.000 0.210 127 L C 2.161 179.037 176.870 0.010 0.000 1.092 127 L CA 1.728 56.574 54.840 0.011 0.000 0.759 127 L CB -1.438 40.627 42.059 0.009 0.000 0.903 127 L HN 0.637 nan 8.230 nan 0.000 0.435 128 W N 0.683 121.879 121.300 -0.174 0.000 2.379 128 W HA -0.092 4.568 4.660 -0.000 0.000 0.307 128 W C 2.117 178.571 176.519 -0.108 0.000 1.200 128 W CA 2.107 59.331 57.345 -0.201 0.000 1.297 128 W CB -0.414 28.919 29.460 -0.212 0.000 1.140 128 W HN 0.216 nan 8.180 nan 0.000 0.507 129 A N -0.012 122.720 122.820 -0.146 0.000 2.235 129 A HA 0.364 4.684 4.320 -0.000 0.000 0.208 129 A C 1.807 179.303 177.584 -0.147 0.000 1.172 129 A CA 1.255 53.122 52.037 -0.283 0.000 0.786 129 A CB -1.147 18.007 19.000 0.257 0.000 0.804 129 A HN 1.035 nan 8.150 nan 0.000 0.479 130 G N -0.533 108.206 108.800 -0.102 0.000 2.175 130 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 130 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 130 G C -0.244 174.666 174.900 0.015 0.000 0.982 130 G CA 0.079 45.141 45.100 -0.063 0.000 0.641 130 G HN 0.491 nan 8.290 nan 0.000 0.527 131 D N -0.010 120.447 120.400 0.095 0.000 2.548 131 D HA 0.423 5.063 4.640 -0.000 0.000 0.231 131 D C 1.508 177.848 176.300 0.066 0.000 1.142 131 D CA 1.034 55.106 54.000 0.120 0.000 0.866 131 D CB 0.723 41.667 40.800 0.241 0.000 1.190 131 D HN 0.516 nan 8.370 nan 0.000 0.469 132 A N 2.721 125.572 122.820 0.050 0.000 2.072 132 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 132 A C 0.643 178.249 177.584 0.037 0.000 1.156 132 A CA 0.980 53.035 52.037 0.031 0.000 0.701 132 A CB -0.212 18.799 19.000 0.019 0.000 0.816 132 A HN 0.692 nan 8.150 nan 0.000 0.458 133 E N -3.428 116.803 120.200 0.053 0.000 2.460 133 E HA 0.672 5.022 4.350 -0.000 0.000 0.277 133 E C -0.606 176.039 176.600 0.074 0.000 1.010 133 E CA -0.539 55.891 56.400 0.050 0.000 0.838 133 E CB 1.050 30.770 29.700 0.034 0.000 1.448 133 E HN -0.040 nan 8.360 nan 0.000 0.462 134 T N -1.709 112.880 114.554 0.058 0.000 2.647 134 T HA 0.731 5.081 4.350 -0.000 0.000 0.302 134 T C -1.029 173.695 174.700 0.039 0.000 1.389 134 T CA 0.146 62.286 62.100 0.066 0.000 1.037 134 T CB 1.158 70.056 68.868 0.050 0.000 1.755 134 T HN 1.353 nan 8.240 nan 0.000 0.467 135 G N -0.303 108.512 108.800 0.025 0.000 2.357 135 G HA2 0.422 4.382 3.960 -0.000 0.000 0.289 135 G HA3 0.422 4.382 3.960 -0.000 0.000 0.289 135 G C -0.876 174.042 174.900 0.030 0.000 1.302 135 G CA 0.116 45.232 45.100 0.027 0.000 0.936 135 G HN 1.621 nan 8.290 nan 0.000 0.513 136 V N -2.918 117.033 119.914 0.061 0.000 3.096 136 V HA 1.008 5.128 4.120 -0.000 0.000 0.319 136 V C 0.053 176.203 176.094 0.093 0.000 1.082 136 V CA -0.086 62.272 62.300 0.098 0.000 1.022 136 V CB 1.690 33.614 31.823 0.168 0.000 1.103 136 V HN 1.430 nan 8.190 nan 0.000 0.455 137 T N 2.847 117.483 114.554 0.138 0.000 3.483 137 T HA 0.488 4.838 4.350 -0.000 0.000 0.329 137 T C -0.965 173.835 174.700 0.168 0.000 1.014 137 T CA -0.087 62.094 62.100 0.135 0.000 1.056 137 T CB 0.897 69.842 68.868 0.127 0.000 1.090 137 T HN 0.597 nan 8.240 nan 0.000 0.460 138 I N 4.928 125.601 120.570 0.172 0.000 2.337 138 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 138 I C 0.446 176.631 176.117 0.113 0.000 1.046 138 I CA -0.207 61.185 61.300 0.152 0.000 1.324 138 I CB 0.335 38.434 38.000 0.165 0.000 1.409 138 I HN 0.631 nan 8.210 nan 0.000 0.494 139 M N 3.984 123.632 119.600 0.081 0.000 2.662 139 M HA 0.602 5.082 4.480 -0.000 0.000 0.310 139 M C -0.650 175.664 176.300 0.023 0.000 1.204 139 M CA -0.954 54.374 55.300 0.048 0.000 0.891 139 M CB 1.811 34.427 32.600 0.028 0.000 1.732 139 M HN 0.223 nan 8.290 nan 0.000 0.467 140 Q N 2.807 122.615 119.800 0.013 0.000 2.337 140 Q HA 0.396 4.736 4.340 -0.000 0.000 0.255 140 Q C -1.004 174.989 176.000 -0.012 0.000 0.997 140 Q CA 0.209 56.012 55.803 -0.000 0.000 0.925 140 Q CB 1.013 29.752 28.738 0.002 0.000 1.212 140 Q HN 0.842 nan 8.270 nan 0.000 0.436 141 M N 2.897 122.485 119.600 -0.021 0.000 2.269 141 M HA -0.015 4.465 4.480 -0.000 0.000 0.350 141 M C -0.048 176.237 176.300 -0.025 0.000 1.429 141 M CA 0.650 55.933 55.300 -0.028 0.000 1.063 141 M CB 0.273 32.853 32.600 -0.035 0.000 1.841 141 M HN 0.410 nan 8.290 nan 0.000 0.455 142 D N 1.117 121.502 120.400 -0.024 0.000 2.624 142 D HA 0.552 5.192 4.640 -0.000 0.000 0.257 142 D C -0.727 175.564 176.300 -0.016 0.000 1.167 142 D CA -0.311 53.679 54.000 -0.018 0.000 1.086 142 D CB 1.003 41.794 40.800 -0.015 0.000 1.210 142 D HN 0.406 nan 8.370 nan 0.000 0.631 143 V N -1.964 117.944 119.914 -0.010 0.000 2.644 143 V HA 0.872 4.992 4.120 -0.000 0.000 0.295 143 V C 0.822 176.915 176.094 -0.002 0.000 1.053 143 V CA 0.260 62.556 62.300 -0.007 0.000 0.987 143 V CB 0.438 32.259 31.823 -0.004 0.000 1.006 143 V HN 0.817 nan 8.190 nan 0.000 0.472 144 G N 2.636 111.437 108.800 0.002 0.000 2.601 144 G HA2 0.003 3.962 3.960 -0.000 0.000 0.224 144 G HA3 0.003 3.962 3.960 -0.000 0.000 0.224 144 G C -0.987 173.921 174.900 0.012 0.000 1.171 144 G CA -0.039 45.069 45.100 0.014 0.000 1.009 144 G HN 1.732 nan 8.290 nan 0.000 0.589 145 L N 1.131 122.368 121.223 0.023 0.000 2.427 145 L HA 0.669 5.009 4.340 -0.000 0.000 0.264 145 L C -0.391 176.454 176.870 -0.042 0.000 0.989 145 L CA 0.376 55.223 54.840 0.012 0.000 0.865 145 L CB 1.092 43.196 42.059 0.075 0.000 1.209 145 L HN 0.675 nan 8.230 nan 0.000 0.430 146 D N 2.067 122.406 120.400 -0.101 0.000 2.686 146 D HA -0.215 4.425 4.640 -0.000 0.000 0.235 146 D C 1.197 177.421 176.300 -0.127 0.000 1.160 146 D CA 1.429 55.316 54.000 -0.189 0.000 0.645 146 D CB -0.896 39.671 40.800 -0.388 0.000 1.039 146 D HN 0.806 nan 8.370 nan 0.000 0.423 147 T N -4.010 110.502 114.554 -0.071 0.000 3.014 147 T HA 0.297 4.646 4.350 -0.000 0.000 0.250 147 T C 1.248 175.926 174.700 -0.036 0.000 1.060 147 T CA 0.311 62.383 62.100 -0.046 0.000 1.040 147 T CB 0.446 69.304 68.868 -0.018 0.000 0.971 147 T HN 0.335 nan 8.240 nan 0.000 0.497 148 G N 1.548 110.325 108.800 -0.037 0.000 2.630 148 G HA2 0.268 4.228 3.960 -0.000 0.000 0.236 148 G HA3 0.268 4.228 3.960 -0.000 0.000 0.236 148 G C -0.499 174.392 174.900 -0.015 0.000 1.248 148 G CA -0.493 44.593 45.100 -0.023 0.000 0.844 148 G HN 0.387 nan 8.290 nan 0.000 0.588 149 D N 0.855 121.252 120.400 -0.005 0.000 2.443 149 D HA 0.089 4.729 4.640 -0.000 0.000 0.239 149 D C 0.927 177.236 176.300 0.014 0.000 1.136 149 D CA 0.704 54.706 54.000 0.003 0.000 0.879 149 D CB 0.910 41.713 40.800 0.006 0.000 1.195 149 D HN 0.355 nan 8.370 nan 0.000 0.443 150 M N 1.012 120.624 119.600 0.020 0.000 2.188 150 M HA 0.293 4.773 4.480 -0.000 0.000 0.357 150 M C 0.249 176.582 176.300 0.056 0.000 1.204 150 M CA -0.531 54.793 55.300 0.039 0.000 1.095 150 M CB 1.502 34.123 32.600 0.035 0.000 1.604 150 M HN 0.211 nan 8.290 nan 0.000 0.464 151 L N 1.528 122.802 121.223 0.084 0.000 2.269 151 L HA 0.332 4.672 4.340 -0.000 0.000 0.200 151 L C -0.044 176.953 176.870 0.212 0.000 1.069 151 L CA 0.603 55.513 54.840 0.116 0.000 0.804 151 L CB 0.108 42.226 42.059 0.099 0.000 0.987 151 L HN 0.706 nan 8.230 nan 0.000 0.468 152 Y N 0.241 120.558 120.300 0.029 0.000 2.534 152 Y HA 0.488 5.038 4.550 -0.000 0.000 0.345 152 Y C -0.921 175.004 175.900 0.040 0.000 1.031 152 Y CA -1.383 56.735 58.100 0.031 0.000 1.022 152 Y CB 1.644 40.122 38.460 0.029 0.000 1.292 152 Y HN -0.160 nan 8.280 nan 0.000 0.459 153 K N 4.418 124.599 120.400 -0.365 0.000 2.433 153 K HA 0.828 5.148 4.320 -0.000 0.000 0.252 153 K C -1.908 174.494 176.600 -0.331 0.000 1.015 153 K CA -1.008 55.150 56.287 -0.216 0.000 0.860 153 K CB 2.852 35.271 32.500 -0.135 0.000 1.359 153 K HN 0.581 nan 8.250 nan 0.000 0.452 154 L N 0.761 121.906 121.223 -0.130 0.000 2.641 154 L HA 0.295 4.635 4.340 -0.000 0.000 0.261 154 L C -1.032 175.823 176.870 -0.025 0.000 0.926 154 L CA -0.627 54.161 54.840 -0.086 0.000 0.917 154 L CB 2.160 44.214 42.059 -0.009 0.000 1.361 154 L HN 0.626 nan 8.230 nan 0.000 0.417 155 S N 1.481 117.167 115.700 -0.023 0.000 2.648 155 S HA 0.882 5.352 4.470 -0.000 0.000 0.305 155 S C -0.865 173.741 174.600 0.011 0.000 1.094 155 S CA -0.427 57.772 58.200 -0.001 0.000 0.983 155 S CB 1.800 64.996 63.200 -0.007 0.000 1.101 155 S HN 0.811 nan 8.310 nan 0.000 0.514 156 C N 2.578 121.890 119.300 0.020 0.000 2.891 156 C HA 0.783 5.243 4.460 -0.000 0.000 0.342 156 C C -3.035 171.971 174.990 0.026 0.000 1.126 156 C CA -1.732 57.301 59.018 0.025 0.000 1.322 156 C CB 1.326 29.086 27.740 0.033 0.000 1.763 156 C HN 0.709 nan 8.230 nan 0.000 0.491 157 P HA 0.360 nan 4.420 nan 0.000 0.274 157 P C -0.737 176.580 177.300 0.029 0.000 1.237 157 P CA 0.044 63.159 63.100 0.025 0.000 0.793 157 P CB 1.004 32.716 31.700 0.020 0.000 0.977 158 I N 2.015 122.602 120.570 0.029 0.000 2.307 158 I HA 0.126 4.296 4.170 -0.000 0.000 0.289 158 I C 1.746 177.876 176.117 0.023 0.000 1.021 158 I CA -0.431 60.886 61.300 0.029 0.000 1.224 158 I CB 1.203 39.222 38.000 0.031 0.000 1.376 158 I HN 0.415 nan 8.210 nan 0.000 0.470 159 T N 2.697 117.265 114.554 0.024 0.000 2.681 159 T HA 0.217 4.567 4.350 -0.000 0.000 0.333 159 T C 1.015 175.723 174.700 0.015 0.000 1.049 159 T CA 0.094 62.206 62.100 0.020 0.000 1.002 159 T CB 0.920 69.802 68.868 0.024 0.000 1.161 159 T HN 0.631 nan 8.240 nan 0.000 0.519 160 A N -0.497 122.330 122.820 0.012 0.000 2.390 160 A HA 0.370 4.690 4.320 -0.000 0.000 0.232 160 A C 1.358 178.948 177.584 0.010 0.000 1.233 160 A CA -0.201 51.839 52.037 0.005 0.000 0.907 160 A CB -0.282 18.719 19.000 0.002 0.000 0.967 160 A HN 0.780 nan 8.150 nan 0.000 0.512 161 E N 0.436 120.647 120.200 0.019 0.000 2.539 161 E HA 0.108 4.458 4.350 -0.000 0.000 0.215 161 E C -0.640 175.981 176.600 0.036 0.000 0.965 161 E CA -0.249 56.168 56.400 0.028 0.000 1.019 161 E CB 0.294 30.013 29.700 0.032 0.000 1.059 161 E HN 0.329 nan 8.360 nan 0.000 0.496 162 D N 1.774 122.194 120.400 0.034 0.000 2.455 162 D HA 0.032 4.671 4.640 -0.000 0.000 0.241 162 D C 0.716 177.040 176.300 0.039 0.000 1.138 162 D CA 0.537 54.563 54.000 0.043 0.000 0.877 162 D CB 1.198 42.023 40.800 0.042 0.000 1.187 162 D HN 0.139 nan 8.370 nan 0.000 0.451 163 T N -1.481 113.105 114.554 0.054 0.000 2.855 163 T HA 0.284 4.634 4.350 -0.000 0.000 0.275 163 T C 1.236 175.971 174.700 0.060 0.000 1.022 163 T CA -0.530 61.597 62.100 0.045 0.000 0.977 163 T CB 0.693 69.596 68.868 0.058 0.000 1.559 163 T HN 0.076 nan 8.240 nan 0.000 0.600 164 S N -0.541 115.194 115.700 0.058 0.000 2.478 164 S HA 0.219 4.689 4.470 -0.000 0.000 0.222 164 S C 2.166 176.844 174.600 0.130 0.000 1.008 164 S CA 0.461 58.722 58.200 0.102 0.000 0.928 164 S CB -0.745 62.499 63.200 0.073 0.000 0.781 164 S HN 0.866 nan 8.310 nan 0.000 0.518 165 G N 2.106 110.948 108.800 0.070 0.000 2.402 165 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 165 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 165 G C 1.645 176.632 174.900 0.146 0.000 1.162 165 G CA 1.664 46.811 45.100 0.079 0.000 0.777 165 G HN 0.612 nan 8.290 nan 0.000 0.539 166 T N -0.341 114.289 114.554 0.126 0.000 2.857 166 T HA 0.089 4.439 4.350 -0.000 0.000 0.266 166 T C 2.429 177.208 174.700 0.133 0.000 1.048 166 T CA 0.782 62.954 62.100 0.120 0.000 1.139 166 T CB -0.292 68.630 68.868 0.091 0.000 0.874 166 T HN 0.159 nan 8.240 nan 0.000 0.455 167 L N -0.972 120.331 121.223 0.134 0.000 2.083 167 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 167 L C 2.723 179.661 176.870 0.113 0.000 1.083 167 L CA 1.510 56.414 54.840 0.106 0.000 0.752 167 L CB -0.641 41.468 42.059 0.082 0.000 0.899 167 L HN 0.188 nan 8.230 nan 0.000 0.433 168 Y N 0.711 121.019 120.300 0.013 0.000 2.145 168 Y HA -0.289 4.260 4.550 -0.000 0.000 0.286 168 Y C 2.553 178.550 175.900 0.161 0.000 1.145 168 Y CA 1.516 59.625 58.100 0.015 0.000 1.148 168 Y CB -0.401 38.049 38.460 -0.016 0.000 0.981 168 Y HN 0.243 nan 8.280 nan 0.000 0.507 169 D N -0.045 120.525 120.400 0.282 0.000 2.116 169 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 169 D C 2.012 178.415 176.300 0.171 0.000 0.998 169 D CA 1.542 55.672 54.000 0.217 0.000 0.836 169 D CB -0.220 40.676 40.800 0.160 0.000 0.951 169 D HN 0.367 nan 8.370 nan 0.000 0.449 170 K N 0.346 120.828 120.400 0.136 0.000 2.026 170 K HA -0.057 4.262 4.320 -0.000 0.000 0.208 170 K C 2.298 178.970 176.600 0.120 0.000 1.048 170 K CA 0.687 57.037 56.287 0.104 0.000 0.929 170 K CB -0.232 32.316 32.500 0.078 0.000 0.713 170 K HN 0.177 nan 8.250 nan 0.000 0.439 171 L N 0.497 121.807 121.223 0.145 0.000 2.456 171 L HA -0.053 4.287 4.340 -0.000 0.000 0.224 171 L C 2.211 179.267 176.870 0.309 0.000 1.148 171 L CA 0.277 55.240 54.840 0.204 0.000 0.825 171 L CB -0.480 41.679 42.059 0.168 0.000 0.937 171 L HN 0.173 nan 8.230 nan 0.000 0.450 172 A N -0.655 122.349 122.820 0.308 0.000 2.206 172 A HA -0.054 4.266 4.320 -0.000 0.000 0.211 172 A C 2.049 179.651 177.584 0.030 0.000 1.158 172 A CA 0.776 52.928 52.037 0.193 0.000 0.761 172 A CB -0.074 19.077 19.000 0.252 0.000 0.801 172 A HN 0.281 nan 8.150 nan 0.000 0.473 173 E N -0.122 120.108 120.200 0.051 0.000 2.152 173 E HA 0.089 4.439 4.350 -0.000 0.000 0.195 173 E C 2.061 178.658 176.600 -0.005 0.000 0.934 173 E CA 0.461 56.867 56.400 0.009 0.000 0.869 173 E CB -0.498 29.222 29.700 0.034 0.000 0.842 173 E HN 0.587 nan 8.360 nan 0.000 0.472 174 L N 0.819 122.065 121.223 0.038 0.000 1.994 174 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 174 L C 2.499 179.388 176.870 0.032 0.000 1.071 174 L CA 1.466 56.335 54.840 0.048 0.000 0.745 174 L CB -1.406 40.697 42.059 0.072 0.000 0.892 174 L HN 0.178 nan 8.230 nan 0.000 0.431 175 G N 1.100 109.928 108.800 0.047 0.000 2.839 175 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.221 175 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.221 175 G C -0.645 174.127 174.900 -0.212 0.000 1.271 175 G CA 1.440 46.567 45.100 0.046 0.000 0.789 175 G HN 0.288 nan 8.290 nan 0.000 0.659 176 P HA -0.183 nan 4.420 nan 0.000 0.214 176 P C 1.942 179.117 177.300 -0.208 0.000 1.169 176 P CA 2.028 64.813 63.100 -0.525 0.000 0.908 176 P CB -0.223 31.198 31.700 -0.466 0.000 0.791 177 Q N -0.749 118.974 119.800 -0.129 0.000 2.133 177 Q HA -0.195 4.145 4.340 -0.000 0.000 0.208 177 Q C 2.113 178.113 176.000 -0.000 0.000 0.991 177 Q CA 2.247 58.024 55.803 -0.043 0.000 0.867 177 Q CB -1.026 27.711 28.738 -0.002 0.000 0.911 177 Q HN 0.236 nan 8.270 nan 0.000 0.417 178 G N 0.663 109.499 108.800 0.061 0.000 2.394 178 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 178 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 178 G C 1.293 176.208 174.900 0.025 0.000 1.165 178 G CA 0.647 45.851 45.100 0.172 0.000 0.784 178 G HN 0.367 nan 8.290 nan 0.000 0.535 179 L N 1.202 122.435 121.223 0.016 0.000 1.956 179 L HA -0.105 4.235 4.340 -0.000 0.000 0.216 179 L C 2.665 179.490 176.870 -0.075 0.000 1.073 179 L CA 1.576 56.414 54.840 -0.003 0.000 0.762 179 L CB -0.585 41.480 42.059 0.010 0.000 0.889 179 L HN 0.132 nan 8.230 nan 0.000 0.433 180 I N -0.452 120.056 120.570 -0.103 0.000 2.053 180 I HA -0.384 3.786 4.170 -0.000 0.000 0.236 180 I C 2.435 178.507 176.117 -0.075 0.000 1.038 180 I CA 2.285 63.541 61.300 -0.073 0.000 1.304 180 I CB -1.965 36.020 38.000 -0.025 0.000 1.023 180 I HN 0.327 nan 8.210 nan 0.000 0.395 181 T N 0.899 115.372 114.554 -0.136 0.000 2.714 181 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 181 T C 1.792 176.314 174.700 -0.297 0.000 1.036 181 T CA 2.327 64.283 62.100 -0.240 0.000 1.148 181 T CB -0.445 68.179 68.868 -0.405 0.000 0.856 181 T HN 0.462 nan 8.240 nan 0.000 0.462 182 T N 1.790 116.170 114.554 -0.290 0.000 2.851 182 T HA 0.167 4.517 4.350 -0.000 0.000 0.262 182 T C 2.011 176.657 174.700 -0.090 0.000 1.043 182 T CA 0.527 62.505 62.100 -0.203 0.000 1.140 182 T CB -0.323 68.480 68.868 -0.109 0.000 0.872 182 T HN 0.257 nan 8.240 nan 0.000 0.446 183 L N 0.817 122.006 121.223 -0.058 0.000 2.079 183 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 183 L C 2.745 179.618 176.870 0.005 0.000 1.081 183 L CA 1.407 56.241 54.840 -0.011 0.000 0.752 183 L CB -0.430 41.632 42.059 0.005 0.000 0.896 183 L HN 0.232 nan 8.230 nan 0.000 0.433 184 K N -0.106 120.291 120.400 -0.005 0.000 2.026 184 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 184 K C 2.130 178.715 176.600 -0.025 0.000 1.048 184 K CA 1.467 57.750 56.287 -0.008 0.000 0.929 184 K CB -0.022 32.465 32.500 -0.022 0.000 0.713 184 K HN 0.360 nan 8.250 nan 0.000 0.439 185 Q N 0.526 120.297 119.800 -0.049 0.000 2.077 185 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 185 Q C 2.293 178.281 176.000 -0.020 0.000 0.989 185 Q CA 1.731 57.511 55.803 -0.039 0.000 0.853 185 Q CB -0.262 28.444 28.738 -0.053 0.000 0.907 185 Q HN 0.359 nan 8.270 nan 0.000 0.418 186 L N 0.211 121.424 121.223 -0.018 0.000 2.012 186 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 186 L C 2.587 179.455 176.870 -0.003 0.000 1.073 186 L CA 1.131 55.967 54.840 -0.007 0.000 0.748 186 L CB -0.690 41.367 42.059 -0.005 0.000 0.891 186 L HN 0.241 nan 8.230 nan 0.000 0.431 187 A N -0.271 122.549 122.820 -0.001 0.000 1.902 187 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 187 A C 1.781 179.362 177.584 -0.004 0.000 1.181 187 A CA 1.916 53.954 52.037 0.001 0.000 0.623 187 A CB -0.442 18.562 19.000 0.006 0.000 0.818 187 A HN 0.398 nan 8.150 nan 0.000 0.443 188 D N -1.276 119.119 120.400 -0.008 0.000 2.349 188 D HA 0.218 4.858 4.640 -0.000 0.000 0.224 188 D C 1.442 177.738 176.300 -0.006 0.000 1.029 188 D CA 1.054 55.050 54.000 -0.008 0.000 0.879 188 D CB -0.080 40.713 40.800 -0.011 0.000 0.906 188 D HN 0.619 nan 8.370 nan 0.000 0.528 189 G N 1.131 109.928 108.800 -0.005 0.000 2.189 189 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.267 189 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.267 189 G C 1.124 176.024 174.900 -0.001 0.000 0.975 189 G CA 1.005 46.103 45.100 -0.002 0.000 0.644 189 G HN 0.428 nan 8.290 nan 0.000 0.537 190 T N -1.580 112.972 114.554 -0.002 0.000 3.380 190 T HA 0.632 4.982 4.350 -0.000 0.000 0.250 190 T C 1.045 175.748 174.700 0.005 0.000 1.082 190 T CA 1.037 63.137 62.100 0.001 0.000 0.968 190 T CB 0.464 69.331 68.868 -0.002 0.000 1.027 190 T HN 1.601 nan 8.240 nan 0.000 0.575 191 A N 1.729 124.552 122.820 0.005 0.000 2.450 191 A HA 0.480 4.800 4.320 -0.000 0.000 0.255 191 A C 0.280 177.876 177.584 0.021 0.000 1.096 191 A CA -0.582 51.462 52.037 0.012 0.000 0.778 191 A CB 0.228 19.233 19.000 0.009 0.000 1.031 191 A HN 0.561 nan 8.150 nan 0.000 0.494 192 K N 3.624 124.045 120.400 0.035 0.000 2.540 192 K HA 0.347 4.667 4.320 -0.000 0.000 0.218 192 K C -2.848 173.776 176.600 0.040 0.000 1.017 192 K CA -1.300 55.008 56.287 0.035 0.000 1.029 192 K CB 1.034 33.557 32.500 0.039 0.000 1.348 192 K HN 0.462 nan 8.250 nan 0.000 0.508 193 P HA 0.054 nan 4.420 nan 0.000 0.269 193 P C -0.663 176.651 177.300 0.023 0.000 1.209 193 P CA -0.127 62.990 63.100 0.028 0.000 0.776 193 P CB 0.796 32.507 31.700 0.019 0.000 0.876 194 E N 0.196 120.409 120.200 0.021 0.000 2.263 194 E HA 0.469 4.818 4.350 -0.000 0.000 0.264 194 E C -0.943 175.661 176.600 0.007 0.000 0.923 194 E CA -1.058 55.349 56.400 0.013 0.000 0.802 194 E CB 1.771 31.479 29.700 0.012 0.000 1.228 194 E HN 0.090 nan 8.360 nan 0.000 0.417 195 V N 1.475 121.389 119.914 0.001 0.000 2.630 195 V HA 0.217 4.337 4.120 -0.000 0.000 0.305 195 V C -0.173 175.916 176.094 -0.009 0.000 1.046 195 V CA -0.961 61.337 62.300 -0.003 0.000 0.934 195 V CB 1.474 33.295 31.823 -0.003 0.000 1.003 195 V HN 0.625 nan 8.190 nan 0.000 0.451 196 Q N 1.930 121.722 119.800 -0.014 0.000 2.296 196 Q HA 0.148 4.488 4.340 -0.000 0.000 0.262 196 Q C -0.350 175.636 176.000 -0.024 0.000 0.981 196 Q CA -0.241 55.548 55.803 -0.023 0.000 0.905 196 Q CB 0.814 29.531 28.738 -0.034 0.000 1.186 196 Q HN 0.681 nan 8.270 nan 0.000 0.399 197 D N 3.576 123.959 120.400 -0.028 0.000 2.383 197 D HA -0.050 4.590 4.640 -0.000 0.000 0.245 197 D C 0.511 176.793 176.300 -0.031 0.000 1.263 197 D CA 0.104 54.088 54.000 -0.026 0.000 0.936 197 D CB 0.610 41.393 40.800 -0.028 0.000 1.053 197 D HN 0.452 nan 8.370 nan 0.000 0.507 198 E N 1.564 121.752 120.200 -0.021 0.000 2.284 198 E HA -0.198 4.151 4.350 -0.000 0.000 0.200 198 E C 1.792 178.384 176.600 -0.013 0.000 1.008 198 E CA 1.254 57.645 56.400 -0.015 0.000 0.829 198 E CB -0.207 29.495 29.700 0.003 0.000 0.744 198 E HN 0.695 nan 8.360 nan 0.000 0.491 199 T N -1.801 112.741 114.554 -0.019 0.000 2.942 199 T HA -0.023 4.327 4.350 -0.000 0.000 0.265 199 T C 1.798 176.476 174.700 -0.038 0.000 1.062 199 T CA 0.364 62.452 62.100 -0.019 0.000 1.139 199 T CB -0.200 68.657 68.868 -0.018 0.000 0.883 199 T HN 0.103 nan 8.240 nan 0.000 0.468 200 L N 1.978 123.167 121.223 -0.056 0.000 2.653 200 L HA 0.339 4.678 4.340 -0.000 0.000 0.232 200 L C -0.167 176.626 176.870 -0.129 0.000 1.169 200 L CA -0.464 54.323 54.840 -0.089 0.000 0.951 200 L CB 0.048 42.056 42.059 -0.085 0.000 1.181 200 L HN 0.124 nan 8.230 nan 0.000 0.460 201 V N 0.474 120.323 119.914 -0.109 0.000 2.432 201 V HA 0.269 4.389 4.120 -0.000 0.000 0.271 201 V C 0.541 176.545 176.094 -0.151 0.000 1.046 201 V CA -0.150 62.050 62.300 -0.167 0.000 0.945 201 V CB 1.086 32.829 31.823 -0.133 0.000 0.992 201 V HN 0.429 nan 8.190 nan 0.000 0.471 202 T N 2.428 116.825 114.554 -0.261 0.000 2.893 202 T HA 0.712 5.062 4.350 -0.000 0.000 0.293 202 T C -1.171 173.510 174.700 -0.033 0.000 1.027 202 T CA -0.672 61.352 62.100 -0.127 0.000 0.988 202 T CB 1.489 70.072 68.868 -0.474 0.000 1.043 202 T HN 0.259 nan 8.240 nan 0.000 0.461 203 Y N 0.862 121.278 120.300 0.193 0.000 2.420 203 Y HA 0.681 5.230 4.550 -0.000 0.000 0.334 203 Y C 0.524 176.710 175.900 0.478 0.000 1.094 203 Y CA -1.493 56.784 58.100 0.295 0.000 1.126 203 Y CB 1.747 40.309 38.460 0.170 0.000 1.217 203 Y HN 1.006 nan 8.280 nan 0.000 0.462 204 A N 2.451 125.595 122.820 0.540 0.000 2.690 204 A HA 0.451 4.771 4.320 -0.000 0.000 0.342 204 A C -0.246 177.415 177.584 0.128 0.000 1.410 204 A CA -0.675 51.530 52.037 0.281 0.000 0.958 204 A CB -0.546 18.529 19.000 0.125 0.000 1.153 204 A HN 0.701 nan 8.150 nan 0.000 0.497 205 E N 1.746 121.998 120.200 0.086 0.000 2.467 205 E HA 0.059 4.409 4.350 -0.000 0.000 0.264 205 E C 0.780 177.348 176.600 -0.053 0.000 1.020 205 E CA 0.483 56.889 56.400 0.010 0.000 0.945 205 E CB 0.489 30.166 29.700 -0.040 0.000 0.942 205 E HN 0.717 nan 8.360 nan 0.000 0.449 206 K N 2.025 122.406 120.400 -0.032 0.000 2.180 206 K HA 0.240 4.560 4.320 -0.000 0.000 0.251 206 K C -0.199 176.359 176.600 -0.071 0.000 1.014 206 K CA -0.448 55.823 56.287 -0.026 0.000 0.913 206 K CB 0.464 32.964 32.500 -0.000 0.000 1.008 206 K HN 0.298 nan 8.250 nan 0.000 0.490 207 L N 0.977 122.194 121.223 -0.011 0.000 2.416 207 L HA 0.354 4.694 4.340 -0.000 0.000 0.262 207 L C 0.046 176.879 176.870 -0.061 0.000 1.093 207 L CA -0.707 54.059 54.840 -0.123 0.000 0.801 207 L CB 1.571 43.571 42.059 -0.098 0.000 1.191 207 L HN 1.044 nan 8.230 nan 0.000 0.459 208 S N -0.906 114.589 115.700 -0.343 0.000 2.550 208 S HA 0.351 4.821 4.470 -0.000 0.000 0.270 208 S C -0.011 174.326 174.600 -0.438 0.000 1.145 208 S CA -1.006 57.045 58.200 -0.248 0.000 0.852 208 S CB 2.127 65.247 63.200 -0.134 0.000 1.119 208 S HN 0.559 nan 8.310 nan 0.000 0.465 209 K N 0.438 120.657 120.400 -0.301 0.000 2.148 209 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 209 K C 1.802 178.430 176.600 0.047 0.000 1.050 209 K CA 1.611 57.775 56.287 -0.205 0.000 0.942 209 K CB -0.228 32.164 32.500 -0.180 0.000 0.724 209 K HN 0.729 nan 8.250 nan 0.000 0.446 210 E N 1.825 122.024 120.200 -0.002 0.000 2.058 210 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 210 E C 1.743 178.293 176.600 -0.084 0.000 0.997 210 E CA 1.649 58.062 56.400 0.022 0.000 0.801 210 E CB -0.076 29.620 29.700 -0.006 0.000 0.746 210 E HN 0.294 nan 8.360 nan 0.000 0.450 211 E N -0.943 119.152 120.200 -0.176 0.000 2.204 211 E HA -0.135 4.214 4.350 -0.000 0.000 0.194 211 E C 1.761 178.220 176.600 -0.236 0.000 0.989 211 E CA 0.822 57.099 56.400 -0.206 0.000 0.824 211 E CB -0.183 29.341 29.700 -0.293 0.000 0.756 211 E HN 0.360 nan 8.360 nan 0.000 0.477 212 A N 1.188 123.791 122.820 -0.361 0.000 1.968 212 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 212 A C 1.475 178.898 177.584 -0.270 0.000 1.169 212 A CA 0.377 52.255 52.037 -0.264 0.000 0.638 212 A CB -0.248 18.597 19.000 -0.259 0.000 0.812 212 A HN 0.078 nan 8.150 nan 0.000 0.446 213 R N 1.356 121.571 120.500 -0.475 0.000 2.483 213 R HA 0.094 4.434 4.340 -0.000 0.000 0.329 213 R C -0.509 175.347 176.300 -0.739 0.000 0.961 213 R CA -0.334 55.017 56.100 -1.248 0.000 1.041 213 R CB -1.593 28.066 30.300 -1.069 0.000 0.930 213 R HN 0.432 nan 8.270 nan 0.000 0.413 214 I N 3.815 123.932 120.570 -0.754 0.000 3.015 214 I HA -0.193 3.977 4.170 -0.000 0.000 0.309 214 I C 0.448 176.125 176.117 -0.733 0.000 1.229 214 I CA 0.963 61.847 61.300 -0.695 0.000 1.430 214 I CB -0.000 37.476 38.000 -0.874 0.000 1.347 214 I HN 0.627 nan 8.210 nan 0.000 0.544 215 D N 6.917 126.993 120.400 -0.540 0.000 2.485 215 D HA 0.160 4.799 4.640 -0.000 0.000 0.229 215 D C 0.522 176.634 176.300 -0.313 0.000 1.101 215 D CA -0.541 53.236 54.000 -0.373 0.000 0.906 215 D CB 0.386 41.082 40.800 -0.173 0.000 1.019 215 D HN 0.352 nan 8.370 nan 0.000 0.516 216 W N 2.206 123.479 121.300 -0.046 0.000 2.389 216 W HA -0.176 4.484 4.660 -0.000 0.000 0.267 216 W C 2.516 179.023 176.519 -0.021 0.000 1.219 216 W CA 0.562 57.888 57.345 -0.031 0.000 1.189 216 W CB -0.253 29.191 29.460 -0.027 0.000 1.129 216 W HN 0.371 nan 8.180 nan 0.000 0.581 217 S N 0.538 116.315 115.700 0.130 0.000 2.370 217 S HA -0.119 4.350 4.470 -0.000 0.000 0.226 217 S C 1.030 175.665 174.600 0.058 0.000 1.033 217 S CA 0.666 58.917 58.200 0.085 0.000 1.011 217 S CB -0.429 62.799 63.200 0.047 0.000 0.852 217 S HN 0.073 nan 8.310 nan 0.000 0.457 218 L N 2.556 123.794 121.223 0.025 0.000 2.482 218 L HA 0.156 4.496 4.340 -0.000 0.000 0.273 218 L C 1.042 177.922 176.870 0.016 0.000 1.228 218 L CA -0.408 54.435 54.840 0.004 0.000 0.827 218 L CB 0.074 42.118 42.059 -0.026 0.000 1.099 218 L HN 0.350 nan 8.230 nan 0.000 0.494 219 S N 1.019 116.716 115.700 -0.005 0.000 2.569 219 S HA 0.120 4.589 4.470 -0.000 0.000 0.274 219 S C 1.088 175.688 174.600 -0.000 0.000 1.353 219 S CA -0.179 58.020 58.200 -0.002 0.000 1.023 219 S CB 1.154 64.338 63.200 -0.028 0.000 0.876 219 S HN 0.705 nan 8.310 nan 0.000 0.540 220 A N 2.159 124.990 122.820 0.018 0.000 1.933 220 A HA 0.143 4.463 4.320 -0.000 0.000 0.218 220 A C 2.428 180.000 177.584 -0.020 0.000 1.175 220 A CA 1.758 53.810 52.037 0.026 0.000 0.628 220 A CB -1.663 17.360 19.000 0.037 0.000 0.814 220 A HN 1.374 nan 8.150 nan 0.000 0.444 221 A N -1.474 121.322 122.820 -0.039 0.000 1.902 221 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 221 A C 2.169 179.682 177.584 -0.118 0.000 1.181 221 A CA 1.727 53.722 52.037 -0.070 0.000 0.623 221 A CB -0.464 18.495 19.000 -0.068 0.000 0.818 221 A HN 0.450 nan 8.150 nan 0.000 0.443 222 Q N -0.231 119.488 119.800 -0.134 0.000 2.084 222 Q HA -0.084 4.255 4.340 -0.000 0.000 0.202 222 Q C 2.150 178.038 176.000 -0.187 0.000 0.978 222 Q CA 1.340 57.020 55.803 -0.206 0.000 0.844 222 Q CB -0.385 28.247 28.738 -0.177 0.000 0.898 222 Q HN 0.751 nan 8.270 nan 0.000 0.426 223 L N 0.525 121.668 121.223 -0.133 0.000 2.056 223 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 223 L C 2.494 179.278 176.870 -0.144 0.000 1.078 223 L CA 1.090 55.843 54.840 -0.144 0.000 0.749 223 L CB -0.580 41.396 42.059 -0.139 0.000 0.901 223 L HN 0.209 nan 8.230 nan 0.000 0.433 224 E N 1.092 121.229 120.200 -0.106 0.000 2.130 224 E HA -0.235 4.114 4.350 -0.000 0.000 0.196 224 E C 2.262 178.789 176.600 -0.123 0.000 0.998 224 E CA 1.493 57.841 56.400 -0.086 0.000 0.806 224 E CB 0.060 29.724 29.700 -0.059 0.000 0.738 224 E HN 0.449 nan 8.360 nan 0.000 0.459 225 R N -0.357 120.043 120.500 -0.166 0.000 2.073 225 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 225 R C 2.789 178.924 176.300 -0.275 0.000 1.120 225 R CA 1.336 57.318 56.100 -0.197 0.000 0.967 225 R CB -0.643 29.505 30.300 -0.252 0.000 0.862 225 R HN 0.270 nan 8.270 nan 0.000 0.436 226 C N 1.203 120.289 119.300 -0.357 0.000 2.393 226 C HA -0.106 4.354 4.460 -0.000 0.000 0.276 226 C C 2.565 177.214 174.990 -0.570 0.000 1.215 226 C CA 0.566 59.128 59.018 -0.760 0.000 1.743 226 C CB -0.901 26.538 27.740 -0.502 0.000 2.044 226 C HN 0.438 nan 8.230 nan 0.000 0.464 227 I N 0.176 120.586 120.570 -0.266 0.000 2.761 227 I HA -0.238 3.931 4.170 -0.000 0.000 0.266 227 I C 2.648 178.692 176.117 -0.121 0.000 1.239 227 I CA 1.451 62.665 61.300 -0.143 0.000 1.451 227 I CB -0.422 37.529 38.000 -0.082 0.000 1.096 227 I HN 0.439 nan 8.210 nan 0.000 0.465 228 R N -0.466 119.945 120.500 -0.148 0.000 2.225 228 R HA 0.229 4.569 4.340 -0.000 0.000 0.194 228 R C 2.326 178.577 176.300 -0.082 0.000 0.949 228 R CA 0.778 56.829 56.100 -0.083 0.000 1.088 228 R CB -0.050 30.218 30.300 -0.054 0.000 1.106 228 R HN 0.204 nan 8.270 nan 0.000 0.566 229 A N 0.650 123.372 122.820 -0.164 0.000 2.014 229 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 229 A C 1.024 178.643 177.584 0.059 0.000 1.163 229 A CA 0.988 52.969 52.037 -0.093 0.000 0.652 229 A CB -0.188 18.734 19.000 -0.130 0.000 0.808 229 A HN 0.137 nan 8.150 nan 0.000 0.449 230 F N 0.368 120.272 119.950 -0.077 0.000 2.692 230 F HA 0.229 4.756 4.527 -0.000 0.000 0.303 230 F C 0.685 176.370 175.800 -0.191 0.000 1.114 230 F CA -1.035 56.869 58.000 -0.159 0.000 1.361 230 F CB -0.803 38.077 39.000 -0.200 0.000 1.063 230 F HN 0.191 nan 8.300 nan 0.000 0.550 231 N N 2.292 120.999 118.700 0.011 0.000 2.399 231 N HA 0.188 4.928 4.740 -0.000 0.000 0.295 231 N C -2.032 173.464 175.510 -0.023 0.000 1.048 231 N CA -2.010 50.990 53.050 -0.084 0.000 0.886 231 N CB 2.610 41.032 38.487 -0.109 0.000 1.185 231 N HN -0.127 nan 8.380 nan 0.000 0.487 232 P HA 0.049 nan 4.420 nan 0.000 0.241 232 P C -0.519 176.795 177.300 0.023 0.000 1.191 232 P CA 0.425 63.504 63.100 -0.034 0.000 0.771 232 P CB 0.263 31.979 31.700 0.026 0.000 0.929 233 W N 1.723 122.944 121.300 -0.131 0.000 3.129 233 W HA 0.378 5.037 4.660 -0.000 0.000 0.333 233 W C -2.189 174.256 176.519 -0.123 0.000 1.141 233 W CA -2.022 55.245 57.345 -0.130 0.000 1.224 233 W CB 1.947 31.326 29.460 -0.134 0.000 1.393 233 W HN -0.362 nan 8.180 nan 0.000 0.499 234 P HA 0.038 nan 4.420 nan 0.000 0.240 234 P C -0.455 176.460 177.300 -0.641 0.000 1.190 234 P CA 0.916 63.024 63.100 -1.653 0.000 0.781 234 P CB 0.399 30.947 31.700 -1.919 0.000 0.931 235 M N -1.318 118.060 119.600 -0.370 0.000 4.047 235 M HA -0.099 4.381 4.480 -0.000 0.000 0.157 235 M C -0.462 175.810 176.300 -0.046 0.000 1.532 235 M CA -0.081 55.072 55.300 -0.245 0.000 1.097 235 M CB -2.415 29.969 32.600 -0.360 0.000 1.346 235 M HN -0.144 nan 8.290 nan 0.000 0.191 236 S N 4.650 120.365 115.700 0.024 0.000 2.544 236 S HA 0.378 4.848 4.470 -0.000 0.000 0.290 236 S C -0.177 174.480 174.600 0.096 0.000 1.276 236 S CA -0.010 58.231 58.200 0.068 0.000 1.075 236 S CB 0.204 63.404 63.200 0.000 0.000 0.849 236 S HN 0.560 nan 8.310 nan 0.000 0.494 237 W N 4.339 125.578 121.300 -0.103 0.000 2.962 237 W HA 0.706 5.366 4.660 -0.000 0.000 0.341 237 W C -1.824 174.672 176.519 -0.039 0.000 1.155 237 W CA -1.614 55.697 57.345 -0.057 0.000 1.165 237 W CB 0.383 29.801 29.460 -0.070 0.000 1.435 237 W HN 0.428 nan 8.180 nan 0.000 0.546 238 L N -0.560 120.720 121.223 0.096 0.000 2.350 238 L HA 0.682 5.022 4.340 -0.000 0.000 0.260 238 L C -0.662 176.315 176.870 0.179 0.000 1.015 238 L CA -1.504 53.310 54.840 -0.045 0.000 0.821 238 L CB 1.859 43.996 42.059 0.131 0.000 1.370 238 L HN 0.601 nan 8.230 nan 0.000 0.416 239 E N 1.767 122.023 120.200 0.094 0.000 2.197 239 E HA 0.590 4.940 4.350 -0.000 0.000 0.281 239 E C -1.440 175.145 176.600 -0.025 0.000 0.995 239 E CA -0.665 55.814 56.400 0.131 0.000 0.808 239 E CB 1.144 30.937 29.700 0.155 0.000 1.093 239 E HN 0.623 nan 8.360 nan 0.000 0.394 240 I N 4.192 124.662 120.570 -0.165 0.000 2.468 240 I HA 0.133 4.303 4.170 -0.000 0.000 0.284 240 I C -0.359 175.474 176.117 -0.473 0.000 1.038 240 I CA -0.319 60.705 61.300 -0.460 0.000 1.083 240 I CB 1.172 38.612 38.000 -0.933 0.000 1.223 240 I HN 0.902 nan 8.210 nan 0.000 0.443 241 E N 3.819 123.814 120.200 -0.340 0.000 2.271 241 E HA -0.208 4.142 4.350 -0.000 0.000 0.223 241 E C 0.905 177.426 176.600 -0.131 0.000 1.223 241 E CA 0.580 56.845 56.400 -0.224 0.000 0.704 241 E CB -1.020 28.530 29.700 -0.251 0.000 1.194 241 E HN 1.146 nan 8.360 nan 0.000 0.375 242 G N 0.944 109.694 108.800 -0.083 0.000 2.366 242 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.299 242 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.299 242 G C -0.091 174.794 174.900 -0.025 0.000 1.020 242 G CA 1.166 46.249 45.100 -0.028 0.000 1.026 242 G HN 0.435 nan 8.290 nan 0.000 0.512 243 Q N -0.166 119.611 119.800 -0.037 0.000 2.315 243 Q HA 0.517 4.857 4.340 -0.000 0.000 0.273 243 Q C -2.935 173.097 176.000 0.054 0.000 1.053 243 Q CA -2.257 53.534 55.803 -0.020 0.000 0.817 243 Q CB 3.350 32.045 28.738 -0.072 0.000 1.326 243 Q HN 0.205 nan 8.270 nan 0.000 0.423 244 P HA 0.151 nan 4.420 nan 0.000 0.287 244 P C -0.880 176.542 177.300 0.203 0.000 1.281 244 P CA -0.248 62.958 63.100 0.176 0.000 0.781 244 P CB 1.208 32.838 31.700 -0.116 0.000 0.903 245 V N 5.198 125.293 119.914 0.301 0.000 2.378 245 V HA 0.256 4.376 4.120 -0.000 0.000 0.288 245 V C 0.575 176.870 176.094 0.336 0.000 1.016 245 V CA -0.672 61.817 62.300 0.316 0.000 0.840 245 V CB 1.487 33.528 31.823 0.364 0.000 0.994 245 V HN 0.430 nan 8.190 nan 0.000 0.431 246 K N 3.417 124.002 120.400 0.309 0.000 2.297 246 K HA 0.486 4.806 4.320 -0.000 0.000 0.286 246 K C -0.638 176.122 176.600 0.266 0.000 1.053 246 K CA -0.430 56.002 56.287 0.243 0.000 0.940 246 K CB 1.733 34.326 32.500 0.154 0.000 1.019 246 K HN 0.443 nan 8.250 nan 0.000 0.475 247 V N 4.372 124.374 119.914 0.148 0.000 2.368 247 V HA 0.049 4.169 4.120 -0.000 0.000 0.266 247 V C 0.130 176.269 176.094 0.075 0.000 1.045 247 V CA -0.313 62.084 62.300 0.161 0.000 0.899 247 V CB 0.280 32.160 31.823 0.094 0.000 1.006 247 V HN 0.856 nan 8.190 nan 0.000 0.470 248 W N 3.289 124.628 121.300 0.066 0.000 2.526 248 W HA 0.238 4.898 4.660 -0.000 0.000 0.294 248 W C 1.137 177.676 176.519 0.033 0.000 1.181 248 W CA 0.218 57.593 57.345 0.051 0.000 1.373 248 W CB 0.413 29.903 29.460 0.050 0.000 1.112 248 W HN 0.313 nan 8.180 nan 0.000 0.545 249 K N -0.001 120.555 120.400 0.261 0.000 2.422 249 K HA 0.669 4.989 4.320 -0.000 0.000 0.251 249 K C -1.468 175.187 176.600 0.092 0.000 0.933 249 K CA -0.769 55.605 56.287 0.145 0.000 0.798 249 K CB 1.872 34.451 32.500 0.132 0.000 1.238 249 K HN -0.184 nan 8.250 nan 0.000 0.428 250 A N 2.043 124.897 122.820 0.057 0.000 2.480 250 A HA 0.374 4.694 4.320 -0.000 0.000 0.289 250 A C -1.164 176.435 177.584 0.025 0.000 1.044 250 A CA -0.632 51.430 52.037 0.042 0.000 0.761 250 A CB 1.555 20.581 19.000 0.042 0.000 1.289 250 A HN 0.568 nan 8.150 nan 0.000 0.401 251 S N 0.927 116.640 115.700 0.023 0.000 2.672 251 S HA 0.701 5.171 4.470 -0.000 0.000 0.276 251 S C -0.232 174.377 174.600 0.014 0.000 1.207 251 S CA -0.298 57.910 58.200 0.014 0.000 1.002 251 S CB 0.995 64.203 63.200 0.012 0.000 0.998 251 S HN 1.098 nan 8.310 nan 0.000 0.542 252 V N 3.946 123.864 119.914 0.007 0.000 2.398 252 V HA 0.457 4.577 4.120 -0.000 0.000 0.286 252 V C -0.194 175.904 176.094 0.006 0.000 1.026 252 V CA -0.562 61.743 62.300 0.008 0.000 0.868 252 V CB 1.204 33.026 31.823 -0.002 0.000 0.982 252 V HN 0.758 nan 8.190 nan 0.000 0.443 253 I N 3.594 124.170 120.570 0.010 0.000 2.331 253 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 253 I C -0.221 175.898 176.117 0.004 0.000 0.998 253 I CA -0.229 61.074 61.300 0.005 0.000 1.267 253 I CB 1.496 39.499 38.000 0.005 0.000 1.386 253 I HN 0.609 nan 8.210 nan 0.000 0.476 254 D N 5.706 126.106 120.400 0.001 0.000 2.500 254 D HA 0.233 4.873 4.640 -0.000 0.000 0.219 254 D C -0.747 175.552 176.300 -0.001 0.000 1.137 254 D CA -0.096 53.904 54.000 -0.000 0.000 0.946 254 D CB 0.330 41.128 40.800 -0.003 0.000 1.022 254 D HN 0.569 nan 8.370 nan 0.000 0.518 255 T N 0.509 115.063 114.554 -0.000 0.000 3.829 255 T HA 0.607 4.956 4.350 -0.000 0.000 0.332 255 T C 0.095 174.795 174.700 -0.001 0.000 0.845 255 T CA -0.810 61.290 62.100 -0.001 0.000 1.010 255 T CB 0.511 69.377 68.868 -0.002 0.000 1.051 255 T HN 0.272 nan 8.240 nan 0.000 0.465 256 A N 2.644 125.464 122.820 -0.000 0.000 2.521 256 A HA 0.622 4.942 4.320 -0.000 0.000 0.237 256 A C 0.738 178.321 177.584 -0.002 0.000 1.087 256 A CA 0.173 52.210 52.037 0.000 0.000 0.777 256 A CB 0.126 19.126 19.000 0.000 0.000 1.035 256 A HN 1.382 nan 8.150 nan 0.000 0.510 257 T N -0.563 113.990 114.554 -0.001 0.000 2.889 257 T HA 0.473 4.822 4.350 -0.000 0.000 0.315 257 T C 0.032 174.730 174.700 -0.004 0.000 1.291 257 T CA -0.589 61.507 62.100 -0.005 0.000 1.028 257 T CB 1.025 69.887 68.868 -0.011 0.000 1.235 257 T HN 0.581 nan 8.240 nan 0.000 0.491 258 N N 1.247 119.943 118.700 -0.007 0.000 2.205 258 N HA 0.408 5.148 4.740 -0.000 0.000 0.201 258 N C 0.444 175.948 175.510 -0.010 0.000 1.128 258 N CA 0.024 53.071 53.050 -0.006 0.000 0.867 258 N CB 0.557 39.041 38.487 -0.005 0.000 0.996 258 N HN 0.771 nan 8.380 nan 0.000 0.503 259 A N 0.678 123.488 122.820 -0.016 0.000 2.466 259 A HA 0.565 4.885 4.320 -0.000 0.000 0.238 259 A C 0.522 178.090 177.584 -0.026 0.000 1.074 259 A CA -0.319 51.703 52.037 -0.025 0.000 0.774 259 A CB -0.042 18.936 19.000 -0.037 0.000 1.015 259 A HN 0.280 nan 8.150 nan 0.000 0.498 260 A N 3.305 126.107 122.820 -0.030 0.000 2.488 260 A HA 0.502 4.822 4.320 -0.000 0.000 0.249 260 A C -1.952 175.605 177.584 -0.046 0.000 1.083 260 A CA -1.147 50.874 52.037 -0.026 0.000 0.768 260 A CB -0.564 18.421 19.000 -0.024 0.000 1.017 260 A HN 0.681 nan 8.150 nan 0.000 0.496 261 P HA 0.074 nan 4.420 nan 0.000 0.260 261 P C 0.882 178.112 177.300 -0.116 0.000 1.172 261 P CA 1.664 64.765 63.100 0.002 0.000 0.760 261 P CB 0.611 32.381 31.700 0.116 0.000 0.773 262 G N 2.045 110.586 108.800 -0.432 0.000 2.231 262 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.206 262 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.206 262 G C 0.168 174.697 174.900 -0.619 0.000 0.996 262 G CA -0.221 44.298 45.100 -0.967 0.000 0.645 262 G HN 0.597 nan 8.290 nan 0.000 0.498 263 T N 2.300 116.642 114.554 -0.353 0.000 2.870 263 T HA 0.504 4.854 4.350 -0.000 0.000 0.300 263 T C 0.934 175.504 174.700 -0.217 0.000 0.989 263 T CA 0.152 62.118 62.100 -0.222 0.000 1.139 263 T CB 1.133 69.923 68.868 -0.131 0.000 0.920 263 T HN 0.324 nan 8.240 nan 0.000 0.537 264 I N 3.996 124.480 120.570 -0.143 0.000 2.496 264 I HA 0.121 4.291 4.170 -0.000 0.000 0.285 264 I C 1.068 177.151 176.117 -0.057 0.000 1.080 264 I CA -0.141 61.108 61.300 -0.085 0.000 1.404 264 I CB 0.802 38.810 38.000 0.013 0.000 1.403 264 I HN 0.616 nan 8.210 nan 0.000 0.539 265 L N 3.862 125.054 121.223 -0.052 0.000 2.467 265 L HA 0.308 4.648 4.340 -0.000 0.000 0.213 265 L C 0.431 177.291 176.870 -0.016 0.000 1.053 265 L CA 0.429 55.249 54.840 -0.034 0.000 0.847 265 L CB 0.011 42.048 42.059 -0.038 0.000 1.075 265 L HN 0.542 nan 8.230 nan 0.000 0.479 266 E N -0.590 119.601 120.200 -0.015 0.000 2.446 266 E HA 0.742 5.092 4.350 -0.000 0.000 0.276 266 E C -1.285 175.315 176.600 -0.001 0.000 0.969 266 E CA -0.420 55.977 56.400 -0.005 0.000 0.800 266 E CB 2.375 32.069 29.700 -0.010 0.000 1.341 266 E HN 0.027 nan 8.360 nan 0.000 0.460 267 A N 2.392 125.216 122.820 0.007 0.000 3.044 267 A HA 0.391 4.711 4.320 -0.000 0.000 0.289 267 A C -1.221 176.369 177.584 0.011 0.000 1.236 267 A CA -0.797 51.248 52.037 0.012 0.000 0.871 267 A CB -0.342 18.700 19.000 0.070 0.000 1.424 267 A HN 0.503 nan 8.150 nan 0.000 0.564 268 N N 0.440 119.137 118.700 -0.006 0.000 3.102 268 N HA 0.325 5.064 4.740 -0.000 0.000 0.299 268 N C 0.683 176.187 175.510 -0.010 0.000 1.482 268 N CA -0.721 52.327 53.050 -0.003 0.000 0.785 268 N CB 1.007 39.493 38.487 -0.002 0.000 1.680 268 N HN 0.259 nan 8.380 nan 0.000 0.594 269 K N -0.282 120.114 120.400 -0.007 0.000 2.228 269 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 269 K C 0.933 177.527 176.600 -0.011 0.000 1.045 269 K CA 1.743 58.024 56.287 -0.009 0.000 0.931 269 K CB 0.067 32.563 32.500 -0.007 0.000 0.727 269 K HN 0.378 nan 8.250 nan 0.000 0.458 270 Q N -0.372 119.421 119.800 -0.011 0.000 2.444 270 Q HA 0.144 4.484 4.340 -0.000 0.000 0.206 270 Q C 0.727 176.717 176.000 -0.016 0.000 0.948 270 Q CA 0.880 56.676 55.803 -0.011 0.000 0.946 270 Q CB 0.829 29.562 28.738 -0.008 0.000 1.027 270 Q HN 0.476 nan 8.270 nan 0.000 0.513 271 G N 0.421 109.205 108.800 -0.027 0.000 2.392 271 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.677 271 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.677 271 G C -1.248 173.613 174.900 -0.064 0.000 1.334 271 G CA -1.057 44.017 45.100 -0.043 0.000 0.961 271 G HN 0.097 nan 8.290 nan 0.000 0.616 272 I N 1.614 122.118 120.570 -0.110 0.000 2.307 272 I HA 0.238 4.408 4.170 -0.000 0.000 0.287 272 I C 0.679 176.741 176.117 -0.091 0.000 1.054 272 I CA -0.393 60.820 61.300 -0.145 0.000 1.218 272 I CB 1.182 38.965 38.000 -0.361 0.000 1.398 272 I HN 0.404 nan 8.210 nan 0.000 0.475 273 Q N 4.945 124.712 119.800 -0.056 0.000 2.304 273 Q HA 0.456 4.796 4.340 -0.000 0.000 0.260 273 Q C -0.801 175.157 176.000 -0.071 0.000 0.965 273 Q CA -0.232 55.547 55.803 -0.040 0.000 0.898 273 Q CB 2.140 30.862 28.738 -0.027 0.000 1.196 273 Q HN 0.431 nan 8.270 nan 0.000 0.402 274 V N 1.370 121.234 119.914 -0.082 0.000 2.735 274 V HA 0.568 4.688 4.120 -0.000 0.000 0.310 274 V C -0.367 175.629 176.094 -0.164 0.000 1.061 274 V CA -1.041 61.124 62.300 -0.225 0.000 0.913 274 V CB 1.867 33.388 31.823 -0.503 0.000 1.005 274 V HN 0.890 nan 8.190 nan 0.000 0.428 275 A N 2.977 125.674 122.820 -0.205 0.000 2.425 275 A HA 0.719 5.038 4.320 -0.000 0.000 0.249 275 A C 0.489 178.065 177.584 -0.013 0.000 1.084 275 A CA 0.437 52.419 52.037 -0.091 0.000 0.781 275 A CB 0.359 19.303 19.000 -0.092 0.000 1.019 275 A HN 1.139 nan 8.150 nan 0.000 0.490 276 T N -1.338 113.272 114.554 0.094 0.000 2.773 276 T HA 0.587 4.937 4.350 -0.000 0.000 0.278 276 T C 1.263 176.032 174.700 0.115 0.000 1.011 276 T CA 0.052 62.273 62.100 0.202 0.000 1.014 276 T CB 1.055 70.057 68.868 0.223 0.000 1.293 276 T HN 1.029 nan 8.240 nan 0.000 0.554 277 G N -0.282 108.584 108.800 0.111 0.000 2.462 277 G HA2 0.112 4.072 3.960 -0.000 0.000 0.220 277 G HA3 0.112 4.072 3.960 -0.000 0.000 0.220 277 G C 0.103 175.027 174.900 0.040 0.000 1.121 277 G CA 1.117 46.256 45.100 0.065 0.000 0.758 277 G HN 0.995 nan 8.290 nan 0.000 0.559 278 D N -2.044 118.380 120.400 0.039 0.000 2.369 278 D HA 0.467 5.107 4.640 -0.000 0.000 0.212 278 D C 0.045 176.358 176.300 0.022 0.000 1.326 278 D CA 0.900 54.913 54.000 0.022 0.000 0.933 278 D CB 0.425 41.231 40.800 0.010 0.000 1.516 278 D HN 0.770 nan 8.370 nan 0.000 0.557 279 G N 1.830 110.642 108.800 0.020 0.000 2.592 279 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.684 279 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.684 279 G C -1.037 173.881 174.900 0.031 0.000 1.291 279 G CA -0.498 44.613 45.100 0.019 0.000 0.891 279 G HN 0.615 nan 8.290 nan 0.000 0.544 280 I N 0.525 121.112 120.570 0.028 0.000 2.411 280 I HA 0.346 4.516 4.170 -0.000 0.000 0.284 280 I C 0.185 176.333 176.117 0.052 0.000 1.012 280 I CA -0.786 60.534 61.300 0.033 0.000 1.119 280 I CB 1.510 39.516 38.000 0.010 0.000 1.261 280 I HN 0.577 nan 8.210 nan 0.000 0.448 281 L N 6.608 127.893 121.223 0.103 0.000 2.426 281 L HA 0.195 4.534 4.340 -0.000 0.000 0.271 281 L C 0.109 177.032 176.870 0.088 0.000 1.169 281 L CA 0.501 55.414 54.840 0.121 0.000 0.836 281 L CB 0.386 42.587 42.059 0.237 0.000 1.112 281 L HN 0.558 nan 8.230 nan 0.000 0.465 282 N N 4.343 123.078 118.700 0.058 0.000 2.898 282 N HA 0.283 5.023 4.740 -0.000 0.000 0.245 282 N C -1.248 174.277 175.510 0.025 0.000 1.185 282 N CA -0.426 52.641 53.050 0.028 0.000 0.879 282 N CB 0.052 38.546 38.487 0.013 0.000 1.157 282 N HN 0.578 nan 8.380 nan 0.000 0.503 283 L N 3.011 124.251 121.223 0.027 0.000 2.628 283 L HA -0.007 4.333 4.340 -0.000 0.000 0.274 283 L C 0.971 177.834 176.870 -0.011 0.000 1.209 283 L CA 0.346 55.196 54.840 0.017 0.000 0.930 283 L CB 0.317 42.368 42.059 -0.015 0.000 1.183 283 L HN 0.544 nan 8.230 nan 0.000 0.492 284 L N 1.659 122.895 121.223 0.022 0.000 2.685 284 L HA 0.192 4.532 4.340 -0.000 0.000 0.235 284 L C 0.785 177.675 176.870 0.034 0.000 1.070 284 L CA 0.340 55.190 54.840 0.017 0.000 0.888 284 L CB 0.560 42.634 42.059 0.026 0.000 1.203 284 L HN 0.592 nan 8.230 nan 0.000 0.499 285 S N 0.499 116.247 115.700 0.080 0.000 2.736 285 S HA 0.698 5.168 4.470 -0.000 0.000 0.285 285 S C -1.147 173.573 174.600 0.200 0.000 1.163 285 S CA -0.429 57.836 58.200 0.108 0.000 1.025 285 S CB 0.840 64.112 63.200 0.121 0.000 1.030 285 S HN -0.042 nan 8.310 nan 0.000 0.486 286 L N 3.410 124.740 121.223 0.179 0.000 2.333 286 L HA 0.650 4.990 4.340 -0.000 0.000 0.263 286 L C -0.145 176.891 176.870 0.277 0.000 1.014 286 L CA -0.367 54.643 54.840 0.284 0.000 0.820 286 L CB 1.829 44.046 42.059 0.264 0.000 1.352 286 L HN 0.693 nan 8.230 nan 0.000 0.421 287 Q N 2.159 122.193 119.800 0.389 0.000 2.394 287 Q HA 0.474 4.814 4.340 -0.000 0.000 0.261 287 Q C -2.589 173.599 176.000 0.315 0.000 1.023 287 Q CA -1.671 54.327 55.803 0.325 0.000 0.720 287 Q CB 1.969 31.012 28.738 0.508 0.000 1.241 287 Q HN 0.306 nan 8.270 nan 0.000 0.483 288 P HA 0.069 nan 4.420 nan 0.000 0.271 288 P C -0.849 176.590 177.300 0.231 0.000 1.226 288 P CA 0.002 63.293 63.100 0.317 0.000 0.765 288 P CB 0.924 32.787 31.700 0.273 0.000 0.835 289 A N 4.222 127.172 122.820 0.216 0.000 2.608 289 A HA 0.268 4.587 4.320 -0.000 0.000 0.246 289 A C 1.682 179.338 177.584 0.120 0.000 0.998 289 A CA 1.055 53.177 52.037 0.142 0.000 0.796 289 A CB -1.518 17.547 19.000 0.109 0.000 0.895 289 A HN 0.937 nan 8.150 nan 0.000 0.508 290 G N 1.630 110.487 108.800 0.095 0.000 2.179 290 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 290 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 290 G C 0.416 175.358 174.900 0.071 0.000 0.977 290 G CA 0.955 46.099 45.100 0.075 0.000 0.641 290 G HN 0.828 nan 8.290 nan 0.000 0.533 291 K N -0.454 119.998 120.400 0.086 0.000 2.296 291 K HA 0.695 5.015 4.320 -0.000 0.000 0.243 291 K C 0.525 177.156 176.600 0.052 0.000 1.082 291 K CA -0.581 55.744 56.287 0.062 0.000 0.929 291 K CB 0.873 33.413 32.500 0.067 0.000 1.353 291 K HN 0.195 nan 8.250 nan 0.000 0.536 292 K N -0.009 120.397 120.400 0.009 0.000 2.354 292 K HA 0.584 4.904 4.320 -0.000 0.000 0.238 292 K C -0.576 175.959 176.600 -0.108 0.000 1.068 292 K CA -0.882 55.373 56.287 -0.053 0.000 0.925 292 K CB 1.429 33.872 32.500 -0.094 0.000 1.286 292 K HN 0.634 nan 8.250 nan 0.000 0.500 293 A N 1.522 124.144 122.820 -0.330 0.000 2.425 293 A HA 0.433 4.752 4.320 -0.000 0.000 0.249 293 A C -0.105 177.343 177.584 -0.226 0.000 1.084 293 A CA 0.013 51.778 52.037 -0.453 0.000 0.781 293 A CB -0.272 18.059 19.000 -1.115 0.000 1.019 293 A HN 0.717 nan 8.150 nan 0.000 0.490 294 M N 0.932 120.468 119.600 -0.106 0.000 2.683 294 M HA 0.623 5.102 4.480 -0.000 0.000 0.274 294 M C -0.278 176.010 176.300 -0.021 0.000 1.272 294 M CA -0.590 54.674 55.300 -0.060 0.000 0.833 294 M CB 1.769 34.350 32.600 -0.031 0.000 1.708 294 M HN 0.674 nan 8.290 nan 0.000 0.463 295 S N 0.834 116.521 115.700 -0.021 0.000 2.580 295 S HA 0.573 5.043 4.470 -0.000 0.000 0.274 295 S C 1.077 175.673 174.600 -0.006 0.000 1.329 295 S CA -0.170 58.024 58.200 -0.010 0.000 1.036 295 S CB 1.334 64.525 63.200 -0.016 0.000 0.919 295 S HN 0.990 nan 8.310 nan 0.000 0.515 296 A N 1.580 124.391 122.820 -0.014 0.000 1.948 296 A HA -0.221 4.098 4.320 -0.000 0.000 0.220 296 A C 2.273 179.843 177.584 -0.022 0.000 1.177 296 A CA 2.042 54.055 52.037 -0.039 0.000 0.636 296 A CB -1.197 17.763 19.000 -0.066 0.000 0.815 296 A HN 0.988 nan 8.150 nan 0.000 0.449 297 Q N -0.395 119.394 119.800 -0.017 0.000 1.948 297 Q HA -0.251 4.089 4.340 -0.000 0.000 0.205 297 Q C 1.540 177.532 176.000 -0.012 0.000 0.992 297 Q CA 1.945 57.740 55.803 -0.013 0.000 0.849 297 Q CB -0.323 28.408 28.738 -0.013 0.000 0.918 297 Q HN 0.621 nan 8.270 nan 0.000 0.421 298 D N 0.316 120.707 120.400 -0.016 0.000 2.203 298 D HA -0.194 4.446 4.640 -0.000 0.000 0.199 298 D C 1.930 178.214 176.300 -0.026 0.000 0.997 298 D CA 1.032 55.019 54.000 -0.022 0.000 0.863 298 D CB -0.084 40.702 40.800 -0.024 0.000 0.928 298 D HN 0.238 nan 8.370 nan 0.000 0.458 299 L N 0.569 121.785 121.223 -0.010 0.000 2.095 299 L HA -0.033 4.307 4.340 -0.000 0.000 0.204 299 L C 2.260 179.118 176.870 -0.019 0.000 1.080 299 L CA 1.135 55.969 54.840 -0.008 0.000 0.759 299 L CB -0.446 41.654 42.059 0.069 0.000 0.914 299 L HN -0.024 nan 8.230 nan 0.000 0.439 300 L N -0.320 120.916 121.223 0.022 0.000 2.191 300 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 300 L C 1.373 178.234 176.870 -0.015 0.000 1.103 300 L CA 0.721 55.583 54.840 0.037 0.000 0.769 300 L CB -0.684 41.406 42.059 0.051 0.000 0.908 300 L HN 0.329 nan 8.230 nan 0.000 0.438 301 N N -0.523 118.160 118.700 -0.029 0.000 2.627 301 N HA -0.097 4.643 4.740 -0.000 0.000 0.196 301 N C 1.050 176.522 175.510 -0.063 0.000 1.268 301 N CA 0.941 53.969 53.050 -0.037 0.000 0.904 301 N CB 0.119 38.587 38.487 -0.031 0.000 1.016 301 N HN 0.380 nan 8.380 nan 0.000 0.448 302 S N -2.675 112.963 115.700 -0.103 0.000 2.631 302 S HA 0.243 4.712 4.470 -0.000 0.000 0.248 302 S C 0.416 174.861 174.600 -0.258 0.000 0.949 302 S CA -0.592 57.521 58.200 -0.146 0.000 1.470 302 S CB 0.526 63.642 63.200 -0.140 0.000 1.248 302 S HN -0.015 nan 8.310 nan 0.000 0.662 303 R N 1.063 121.381 120.500 -0.304 0.000 2.635 303 R HA 0.396 4.736 4.340 -0.000 0.000 0.393 303 R C 0.953 177.129 176.300 -0.207 0.000 1.070 303 R CA -0.214 55.553 56.100 -0.555 0.000 1.118 303 R CB -0.088 29.450 30.300 -1.271 0.000 1.341 303 R HN 0.413 nan 8.270 nan 0.000 0.628 304 R N 1.894 122.355 120.500 -0.066 0.000 2.139 304 R HA -0.150 4.190 4.340 -0.000 0.000 0.243 304 R C 1.646 177.996 176.300 0.084 0.000 1.145 304 R CA 2.076 58.204 56.100 0.047 0.000 0.976 304 R CB 0.332 30.646 30.300 0.024 0.000 0.866 304 R HN 0.221 nan 8.270 nan 0.000 0.449 305 E N -0.650 119.580 120.200 0.050 0.000 2.338 305 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 305 E C 1.189 177.883 176.600 0.157 0.000 1.007 305 E CA 0.725 57.183 56.400 0.097 0.000 0.849 305 E CB -0.375 29.385 29.700 0.100 0.000 0.774 305 E HN 0.423 nan 8.360 nan 0.000 0.506 306 W N 0.616 121.789 121.300 -0.212 0.000 2.436 306 W HA 0.092 4.752 4.660 -0.000 0.000 0.284 306 W C 0.565 176.601 176.519 -0.806 0.000 1.225 306 W CA 0.325 57.336 57.345 -0.556 0.000 1.271 306 W CB -0.323 28.656 29.460 -0.802 0.000 1.114 306 W HN -0.039 nan 8.180 nan 0.000 0.559 307 F N 0.066 120.157 119.950 0.236 0.000 2.564 307 F HA 0.268 4.795 4.527 -0.000 0.000 0.329 307 F C 0.045 175.884 175.800 0.064 0.000 1.458 307 F CA -1.394 56.678 58.000 0.122 0.000 1.117 307 F CB -0.346 38.724 39.000 0.117 0.000 1.383 307 F HN -0.409 nan 8.300 nan 0.000 0.571 308 V N -0.566 119.437 119.914 0.148 0.000 2.498 308 V HA 0.585 4.704 4.120 -0.000 0.000 0.279 308 V C -2.553 173.581 176.094 0.067 0.000 1.048 308 V CA -2.740 59.617 62.300 0.094 0.000 0.967 308 V CB 0.969 32.826 31.823 0.056 0.000 0.988 308 V HN 0.110 nan 8.190 nan 0.000 0.473 309 P HA 0.322 nan 4.420 nan 0.000 0.262 309 P C 1.073 178.378 177.300 0.007 0.000 1.182 309 P CA 1.785 64.899 63.100 0.023 0.000 0.761 309 P CB 0.837 32.548 31.700 0.018 0.000 0.795 310 G N 2.172 110.967 108.800 -0.009 0.000 2.349 310 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.213 310 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.213 310 G C 0.490 175.376 174.900 -0.024 0.000 1.044 310 G CA -0.349 44.741 45.100 -0.016 0.000 0.633 310 G HN 0.522 nan 8.290 nan 0.000 0.506 311 N N 0.495 119.184 118.700 -0.017 0.000 2.326 311 N HA 0.592 5.332 4.740 -0.000 0.000 0.239 311 N C 0.381 175.859 175.510 -0.052 0.000 1.301 311 N CA 0.254 53.288 53.050 -0.027 0.000 0.909 311 N CB 0.426 38.904 38.487 -0.015 0.000 1.156 311 N HN 0.650 nan 8.380 nan 0.000 0.462 312 R N 0.261 120.721 120.500 -0.066 0.000 2.795 312 R HA 0.542 4.882 4.340 -0.000 0.000 0.275 312 R C -1.373 174.866 176.300 -0.101 0.000 0.981 312 R CA -0.627 55.408 56.100 -0.107 0.000 0.917 312 R CB 0.920 31.164 30.300 -0.093 0.000 1.202 312 R HN 0.429 nan 8.270 nan 0.000 0.469 313 L N 2.762 123.888 121.223 -0.161 0.000 2.334 313 L HA 0.541 4.881 4.340 -0.000 0.000 0.272 313 L C 0.027 176.908 176.870 0.019 0.000 1.020 313 L CA -1.144 53.662 54.840 -0.057 0.000 0.812 313 L CB 1.870 43.917 42.059 -0.020 0.000 1.264 313 L HN 0.375 nan 8.230 nan 0.000 0.439 314 V N 0.000 119.990 119.914 0.127 0.000 2.409 314 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 314 V CA 0.000 62.397 62.300 0.161 0.000 1.235 314 V CB 0.000 31.863 31.823 0.067 0.000 1.184 314 V HN 0.000 nan 8.190 nan 0.000 0.556