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 2yzd_1_G DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.699 174.700 -0.002 0.000 1.109 11 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 11 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 12 K N 1.446 121.844 120.400 -0.003 0.000 2.234 12 K HA 0.756 5.076 4.320 0.001 0.000 0.282 12 K C -0.322 176.276 176.600 -0.003 0.000 1.039 12 K CA -0.401 55.884 56.287 -0.003 0.000 0.928 12 K CB 0.994 33.492 32.500 -0.003 0.000 1.039 12 K HN 0.888 nan 8.250 nan 0.000 0.470 13 V N 2.589 122.501 119.914 -0.004 0.000 2.459 13 V HA 0.541 4.661 4.120 0.001 0.000 0.295 13 V C -0.569 175.522 176.094 -0.006 0.000 1.029 13 V CA -0.797 61.501 62.300 -0.004 0.000 0.874 13 V CB 1.778 33.600 31.823 -0.002 0.000 0.985 13 V HN 0.636 nan 8.190 nan 0.000 0.438 14 V N 5.591 125.500 119.914 -0.008 0.000 2.588 14 V HA 0.387 4.508 4.120 0.001 0.000 0.304 14 V C -0.106 175.975 176.094 -0.022 0.000 1.042 14 V CA -0.675 61.617 62.300 -0.013 0.000 0.877 14 V CB 2.042 33.858 31.823 -0.012 0.000 0.996 14 V HN 0.711 nan 8.190 nan 0.000 0.425 15 L N 4.810 126.014 121.223 -0.032 0.000 2.500 15 L HA 0.400 4.741 4.340 0.001 0.000 0.272 15 L C 0.987 177.819 176.870 -0.063 0.000 1.149 15 L CA 0.596 55.398 54.840 -0.064 0.000 0.897 15 L CB 0.405 42.406 42.059 -0.097 0.000 1.178 15 L HN 0.875 nan 8.230 nan 0.000 0.473 16 G N 4.655 113.420 108.800 -0.058 0.000 2.829 16 G HA2 0.144 4.105 3.960 0.001 0.000 0.173 16 G HA3 0.144 4.105 3.960 0.001 0.000 0.173 16 G C -0.353 174.520 174.900 -0.047 0.000 1.476 16 G CA -0.441 44.635 45.100 -0.041 0.000 1.072 16 G HN 0.624 nan 8.290 nan 0.000 0.577 17 Q N 0.679 120.463 119.800 -0.026 0.000 2.395 17 Q HA 0.231 4.572 4.340 0.001 0.000 0.271 17 Q C -0.474 175.514 176.000 -0.020 0.000 1.026 17 Q CA 0.588 56.382 55.803 -0.014 0.000 0.900 17 Q CB 0.978 29.714 28.738 -0.004 0.000 1.266 17 Q HN 0.707 nan 8.270 nan 0.000 0.430 18 N N -0.364 118.340 118.700 0.007 0.000 2.859 18 N HA 0.387 5.127 4.740 0.001 0.000 0.250 18 N C -1.845 173.724 175.510 0.098 0.000 1.341 18 N CA -0.816 52.251 53.050 0.028 0.000 0.881 18 N CB 1.423 39.872 38.487 -0.063 0.000 1.516 18 N HN 0.547 nan 8.380 nan 0.000 0.503 19 Q N -0.916 118.943 119.800 0.098 0.000 2.527 19 Q HA 0.526 4.866 4.340 0.001 0.000 0.280 19 Q C -1.920 174.129 176.000 0.082 0.000 0.977 19 Q CA -1.095 54.755 55.803 0.079 0.000 0.837 19 Q CB 1.834 30.547 28.738 -0.040 0.000 1.454 19 Q HN 0.836 nan 8.270 nan 0.000 0.387 20 Y N -1.352 118.811 120.300 -0.227 0.000 2.656 20 Y HA 0.890 5.440 4.550 0.001 0.000 0.334 20 Y C -0.713 175.014 175.900 -0.287 0.000 1.179 20 Y CA -0.014 57.937 58.100 -0.248 0.000 1.050 20 Y CB 1.302 39.588 38.460 -0.290 0.000 1.308 20 Y HN 1.123 nan 8.280 nan 0.000 0.456 21 G N 1.498 109.998 108.800 -0.501 0.000 2.356 21 G HA2 0.402 4.362 3.960 0.001 0.000 0.281 21 G HA3 0.402 4.362 3.960 0.001 0.000 0.281 21 G C -2.174 172.571 174.900 -0.260 0.000 1.246 21 G CA -1.101 43.663 45.100 -0.559 0.000 0.889 21 G HN 0.639 nan 8.290 nan 0.000 0.486 22 K N 0.314 120.576 120.400 -0.230 0.000 2.307 22 K HA 0.781 5.101 4.320 0.001 0.000 0.263 22 K C -0.005 176.526 176.600 -0.116 0.000 0.973 22 K CA 0.141 56.350 56.287 -0.130 0.000 0.846 22 K CB 1.286 33.728 32.500 -0.097 0.000 1.100 22 K HN 0.978 nan 8.250 nan 0.000 0.438 23 A N 3.607 126.378 122.820 -0.082 0.000 2.303 23 A HA 0.416 4.736 4.320 0.001 0.000 0.317 23 A C -0.795 176.769 177.584 -0.033 0.000 1.149 23 A CA -0.342 51.655 52.037 -0.066 0.000 0.822 23 A CB 0.090 19.055 19.000 -0.059 0.000 1.131 23 A HN 0.941 nan 8.150 nan 0.000 0.493 24 E N -0.131 120.057 120.200 -0.021 0.000 2.240 24 E HA -0.129 4.221 4.350 0.001 0.000 0.194 24 E C -0.879 175.735 176.600 0.023 0.000 1.385 24 E CA 0.368 56.776 56.400 0.012 0.000 0.686 24 E CB -1.530 28.185 29.700 0.024 0.000 1.125 24 E HN 0.371 nan 8.360 nan 0.000 0.359 25 V N 2.522 122.437 119.914 0.001 0.000 2.339 25 V HA 0.105 4.226 4.120 0.001 0.000 0.261 25 V C 0.841 176.955 176.094 0.034 0.000 1.058 25 V CA -0.279 62.018 62.300 -0.005 0.000 0.897 25 V CB 0.795 32.543 31.823 -0.124 0.000 1.052 25 V HN 0.225 nan 8.190 nan 0.000 0.480 26 R N 4.339 124.909 120.500 0.117 0.000 2.296 26 R HA 0.341 4.681 4.340 0.001 0.000 0.323 26 R C -0.559 175.875 176.300 0.223 0.000 1.067 26 R CA -0.337 55.859 56.100 0.160 0.000 0.946 26 R CB 0.811 31.198 30.300 0.145 0.000 0.991 26 R HN 0.550 nan 8.270 nan 0.000 0.448 27 L N 2.917 124.247 121.223 0.178 0.000 2.365 27 L HA 0.512 4.852 4.340 0.001 0.000 0.273 27 L C -1.092 175.873 176.870 0.158 0.000 1.000 27 L CA -0.653 54.321 54.840 0.223 0.000 0.819 27 L CB 2.285 44.385 42.059 0.069 0.000 1.284 27 L HN 0.239 nan 8.230 nan 0.000 0.418 28 V N 4.262 124.260 119.914 0.140 0.000 2.482 28 V HA 0.520 4.641 4.120 0.001 0.000 0.295 28 V C -0.679 175.424 176.094 0.016 0.000 1.026 28 V CA -0.635 61.693 62.300 0.048 0.000 0.856 28 V CB 1.534 33.352 31.823 -0.009 0.000 1.001 28 V HN 0.759 nan 8.190 nan 0.000 0.424 29 K N 4.622 125.012 120.400 -0.017 0.000 2.293 29 K HA 0.635 4.955 4.320 0.001 0.000 0.267 29 K C -1.128 175.379 176.600 -0.155 0.000 1.010 29 K CA -0.311 55.943 56.287 -0.056 0.000 0.875 29 K CB 1.526 33.998 32.500 -0.046 0.000 1.106 29 K HN 0.396 nan 8.250 nan 0.000 0.450 30 V N 4.086 123.914 119.914 -0.143 0.000 2.427 30 V HA 0.390 4.510 4.120 0.001 0.000 0.286 30 V C -0.268 175.714 176.094 -0.186 0.000 1.034 30 V CA -0.679 61.517 62.300 -0.174 0.000 0.893 30 V CB 1.709 33.443 31.823 -0.148 0.000 0.982 30 V HN 0.823 nan 8.190 nan 0.000 0.452 31 T N 5.732 120.170 114.554 -0.193 0.000 2.801 31 T HA 0.397 4.747 4.350 0.001 0.000 0.306 31 T C 0.305 174.869 174.700 -0.226 0.000 1.020 31 T CA -0.543 61.449 62.100 -0.180 0.000 0.948 31 T CB 0.187 68.966 68.868 -0.148 0.000 0.962 31 T HN 0.808 nan 8.240 nan 0.000 0.465 32 R N 2.433 122.754 120.500 -0.297 0.000 2.886 32 R HA 0.396 4.736 4.340 0.001 0.000 0.306 32 R C 0.258 176.455 176.300 -0.172 0.000 1.300 32 R CA -0.536 55.300 56.100 -0.439 0.000 1.441 32 R CB -0.490 29.272 30.300 -0.897 0.000 1.328 32 R HN 0.390 nan 8.270 nan 0.000 0.629 33 N N 0.478 119.128 118.700 -0.083 0.000 2.173 33 N HA -0.102 4.639 4.740 0.001 0.000 0.184 33 N C 0.589 176.103 175.510 0.007 0.000 1.025 33 N CA 1.520 54.549 53.050 -0.036 0.000 0.852 33 N CB 0.255 38.724 38.487 -0.030 0.000 0.998 33 N HN 0.546 nan 8.380 nan 0.000 0.427 34 T N -2.478 112.099 114.554 0.040 0.000 2.893 34 T HA 0.565 4.915 4.350 0.001 0.000 0.279 34 T C 1.176 175.965 174.700 0.148 0.000 0.991 34 T CA -0.474 61.668 62.100 0.070 0.000 0.950 34 T CB 1.482 70.387 68.868 0.061 0.000 1.223 34 T HN 0.020 nan 8.240 nan 0.000 0.585 35 A N -0.013 122.887 122.820 0.134 0.000 2.015 35 A HA 0.142 4.463 4.320 0.001 0.000 0.219 35 A C 1.678 179.394 177.584 0.221 0.000 1.163 35 A CA 0.653 52.789 52.037 0.165 0.000 0.646 35 A CB -0.685 18.357 19.000 0.070 0.000 0.806 35 A HN 0.673 nan 8.150 nan 0.000 0.448 36 R N 1.722 122.332 120.500 0.184 0.000 2.459 36 R HA 0.136 4.476 4.340 0.001 0.000 0.301 36 R C -0.530 175.959 176.300 0.315 0.000 1.286 36 R CA 0.127 56.334 56.100 0.180 0.000 1.046 36 R CB -1.195 29.170 30.300 0.108 0.000 1.071 36 R HN 0.653 nan 8.270 nan 0.000 0.512 37 H N 1.818 120.999 119.070 0.185 0.000 2.615 37 H HA 0.178 4.734 4.556 0.001 0.000 0.363 37 H C -0.075 175.402 175.328 0.250 0.000 1.148 37 H CA -0.453 55.723 56.048 0.213 0.000 1.401 37 H CB 1.115 31.056 29.762 0.298 0.000 1.461 37 H HN 0.413 nan 8.280 nan 0.000 0.588 38 E N 1.936 122.247 120.200 0.185 0.000 2.288 38 E HA 0.351 4.701 4.350 0.001 0.000 0.268 38 E C -0.594 175.897 176.600 -0.182 0.000 0.885 38 E CA -0.777 55.640 56.400 0.028 0.000 0.767 38 E CB 2.781 32.470 29.700 -0.017 0.000 1.220 38 E HN 0.335 nan 8.360 nan 0.000 0.427 39 I N 1.522 121.889 120.570 -0.338 0.000 2.509 39 I HA 0.313 4.483 4.170 0.001 0.000 0.293 39 I C -0.292 175.666 176.117 -0.265 0.000 1.020 39 I CA -0.627 60.406 61.300 -0.446 0.000 1.088 39 I CB 1.725 39.187 38.000 -0.897 0.000 1.267 39 I HN 0.363 nan 8.210 nan 0.000 0.430 40 Q N 3.538 123.207 119.800 -0.217 0.000 2.290 40 Q HA 0.383 4.724 4.340 0.001 0.000 0.269 40 Q C -1.439 174.556 176.000 -0.009 0.000 1.016 40 Q CA -0.686 55.051 55.803 -0.111 0.000 0.754 40 Q CB 2.921 31.529 28.738 -0.218 0.000 1.247 40 Q HN 0.394 nan 8.270 nan 0.000 0.451 41 D N 3.588 124.037 120.400 0.082 0.000 2.481 41 D HA 0.533 5.174 4.640 0.001 0.000 0.246 41 D C -1.353 175.036 176.300 0.148 0.000 1.109 41 D CA -0.259 53.868 54.000 0.212 0.000 0.845 41 D CB 0.937 42.046 40.800 0.515 0.000 1.160 41 D HN 0.442 nan 8.370 nan 0.000 0.534 42 L N 2.774 124.065 121.223 0.114 0.000 2.350 42 L HA 0.526 4.866 4.340 0.001 0.000 0.260 42 L C 0.005 176.929 176.870 0.091 0.000 1.015 42 L CA -0.997 53.823 54.840 -0.033 0.000 0.821 42 L CB 2.408 44.395 42.059 -0.120 0.000 1.370 42 L HN 0.286 nan 8.230 nan 0.000 0.416 43 N N 0.879 119.583 118.700 0.007 0.000 2.569 43 N HA 0.490 5.230 4.740 0.001 0.000 0.254 43 N C -1.561 173.945 175.510 -0.006 0.000 1.004 43 N CA -0.354 52.756 53.050 0.099 0.000 0.904 43 N CB 1.550 40.166 38.487 0.216 0.000 1.165 43 N HN 0.266 nan 8.380 nan 0.000 0.513 44 V N 2.169 122.081 119.914 -0.004 0.000 2.532 44 V HA 0.487 4.608 4.120 0.001 0.000 0.295 44 V C 0.236 176.314 176.094 -0.027 0.000 1.041 44 V CA -0.335 61.957 62.300 -0.013 0.000 0.926 44 V CB 1.664 33.497 31.823 0.016 0.000 0.992 44 V HN 0.538 nan 8.190 nan 0.000 0.457 45 T N 2.825 117.360 114.554 -0.032 0.000 2.879 45 T HA 0.444 4.795 4.350 0.001 0.000 0.290 45 T C -0.492 174.153 174.700 -0.092 0.000 0.993 45 T CA -0.390 61.666 62.100 -0.073 0.000 0.975 45 T CB 1.479 70.291 68.868 -0.093 0.000 0.981 45 T HN 0.737 nan 8.240 nan 0.000 0.439 46 S N 3.680 119.292 115.700 -0.147 0.000 2.552 46 S HA 0.558 5.028 4.470 0.001 0.000 0.314 46 S C -1.087 173.214 174.600 -0.500 0.000 1.099 46 S CA -0.627 57.431 58.200 -0.237 0.000 1.070 46 S CB 0.735 63.940 63.200 0.008 0.000 0.998 46 S HN 0.659 nan 8.310 nan 0.000 0.474 47 Q N 3.507 122.840 119.800 -0.779 0.000 2.372 47 Q HA 0.579 4.920 4.340 0.001 0.000 0.273 47 Q C -1.159 174.357 176.000 -0.806 0.000 1.078 47 Q CA -0.803 54.574 55.803 -0.710 0.000 0.806 47 Q CB 2.288 30.723 28.738 -0.504 0.000 1.332 47 Q HN 0.648 nan 8.270 nan 0.000 0.435 48 L N 1.358 122.184 121.223 -0.662 0.000 2.334 48 L HA 0.690 5.030 4.340 0.001 0.000 0.270 48 L C -0.282 176.604 176.870 0.026 0.000 1.018 48 L CA -0.916 53.733 54.840 -0.318 0.000 0.811 48 L CB 1.516 43.440 42.059 -0.225 0.000 1.271 48 L HN 0.419 nan 8.230 nan 0.000 0.443 49 R N 0.288 120.913 120.500 0.209 0.000 2.686 49 R HA 0.813 5.154 4.340 0.001 0.000 0.283 49 R C -0.386 176.067 176.300 0.256 0.000 0.978 49 R CA -0.525 55.764 56.100 0.314 0.000 0.897 49 R CB 2.341 32.697 30.300 0.092 0.000 1.192 49 R HN 0.894 nan 8.270 nan 0.000 0.457 50 G N 0.915 109.764 108.800 0.081 0.000 2.452 50 G HA2 -0.044 3.916 3.960 0.001 0.000 0.224 50 G HA3 -0.044 3.916 3.960 0.001 0.000 0.224 50 G C -1.783 172.814 174.900 -0.506 0.000 1.208 50 G CA -0.714 44.225 45.100 -0.269 0.000 0.946 50 G HN 0.513 nan 8.290 nan 0.000 0.481 51 D N 0.245 120.310 120.400 -0.558 0.000 2.393 51 D HA 0.565 5.205 4.640 0.001 0.000 0.232 51 D C -0.279 175.761 176.300 -0.434 0.000 1.192 51 D CA -0.359 53.442 54.000 -0.331 0.000 0.882 51 D CB -0.264 40.486 40.800 -0.083 0.000 1.038 51 D HN 0.222 nan 8.370 nan 0.000 0.499 52 F N 2.205 122.244 119.950 0.149 0.000 2.835 52 F HA 0.204 4.732 4.527 0.001 0.000 0.342 52 F C 1.663 177.537 175.800 0.123 0.000 1.202 52 F CA -0.628 57.456 58.000 0.141 0.000 1.240 52 F CB 0.603 39.703 39.000 0.168 0.000 1.005 52 F HN 0.276 nan 8.300 nan 0.000 0.507 53 E N 1.962 122.247 120.200 0.142 0.000 2.023 53 E HA -0.200 4.150 4.350 0.001 0.000 0.196 53 E C 2.325 178.970 176.600 0.076 0.000 1.003 53 E CA 1.929 58.373 56.400 0.073 0.000 0.809 53 E CB -0.104 29.608 29.700 0.021 0.000 0.755 53 E HN 0.315 nan 8.360 nan 0.000 0.449 54 A N 0.613 123.441 122.820 0.013 0.000 1.972 54 A HA -0.041 4.280 4.320 0.001 0.000 0.219 54 A C 2.394 179.956 177.584 -0.036 0.000 1.169 54 A CA 2.017 54.027 52.037 -0.044 0.000 0.635 54 A CB -0.947 17.969 19.000 -0.141 0.000 0.810 54 A HN 0.403 nan 8.150 nan 0.000 0.446 55 A N -0.653 122.166 122.820 -0.001 0.000 1.877 55 A HA -0.136 4.185 4.320 0.001 0.000 0.216 55 A C 1.986 179.510 177.584 -0.099 0.000 1.186 55 A CA 1.932 53.924 52.037 -0.074 0.000 0.620 55 A CB -0.809 18.135 19.000 -0.093 0.000 0.822 55 A HN 0.640 nan 8.150 nan 0.000 0.443 56 H N -0.394 118.642 119.070 -0.057 0.000 2.333 56 H HA -0.047 4.509 4.556 0.001 0.000 0.302 56 H C 2.624 177.925 175.328 -0.045 0.000 1.075 56 H CA 2.222 58.239 56.048 -0.052 0.000 1.348 56 H CB -0.337 29.409 29.762 -0.026 0.000 1.393 56 H HN 0.649 nan 8.280 nan 0.000 0.509 57 T N -2.765 111.847 114.554 0.096 0.000 3.014 57 T HA 0.185 4.536 4.350 0.001 0.000 0.263 57 T C 1.918 176.615 174.700 -0.005 0.000 1.078 57 T CA 0.778 62.899 62.100 0.034 0.000 1.135 57 T CB 0.012 68.893 68.868 0.023 0.000 0.895 57 T HN 0.312 nan 8.240 nan 0.000 0.480 58 A N 0.054 122.860 122.820 -0.023 0.000 2.211 58 A HA 0.698 5.019 4.320 0.001 0.000 0.208 58 A C 1.896 179.443 177.584 -0.061 0.000 1.250 58 A CA 0.594 52.605 52.037 -0.043 0.000 0.935 58 A CB -0.188 18.781 19.000 -0.052 0.000 0.982 58 A HN 1.351 nan 8.150 nan 0.000 0.490 59 G N 0.128 108.881 108.800 -0.079 0.000 2.141 59 G HA2 -0.221 3.740 3.960 0.001 0.000 0.242 59 G HA3 -0.221 3.740 3.960 0.001 0.000 0.242 59 G C -0.168 174.667 174.900 -0.109 0.000 0.982 59 G CA 0.287 45.328 45.100 -0.099 0.000 0.662 59 G HN 0.589 nan 8.290 nan 0.000 0.527 60 D N 0.690 121.020 120.400 -0.117 0.000 2.336 60 D HA 0.237 4.877 4.640 0.001 0.000 0.249 60 D C 0.924 177.121 176.300 -0.170 0.000 1.213 60 D CA -0.443 53.472 54.000 -0.141 0.000 0.870 60 D CB 0.071 40.773 40.800 -0.164 0.000 1.076 60 D HN 0.170 nan 8.370 nan 0.000 0.483 61 N N 3.028 121.636 118.700 -0.154 0.000 2.313 61 N HA 0.040 4.780 4.740 0.001 0.000 0.207 61 N C 1.287 176.703 175.510 -0.157 0.000 1.141 61 N CA -0.030 52.928 53.050 -0.154 0.000 0.830 61 N CB 0.693 39.105 38.487 -0.125 0.000 1.008 61 N HN 0.477 nan 8.380 nan 0.000 0.481 62 A N 0.586 123.269 122.820 -0.227 0.000 1.917 62 A HA -0.202 4.119 4.320 0.001 0.000 0.219 62 A C 1.498 178.885 177.584 -0.328 0.000 1.182 62 A CA 1.435 53.314 52.037 -0.264 0.000 0.633 62 A CB -0.471 18.312 19.000 -0.360 0.000 0.819 62 A HN 0.282 nan 8.150 nan 0.000 0.448 63 H N -1.178 117.570 119.070 -0.535 0.000 2.548 63 H HA 0.204 4.760 4.556 0.001 0.000 0.265 63 H C 0.198 175.507 175.328 -0.032 0.000 0.969 63 H CA 0.011 55.542 56.048 -0.862 0.000 1.155 63 H CB -0.380 28.879 29.762 -0.839 0.000 1.394 63 H HN 0.187 nan 8.280 nan 0.000 0.570 64 V N 2.633 122.583 119.914 0.060 0.000 2.341 64 V HA 0.013 4.133 4.120 0.001 0.000 0.248 64 V C 0.495 176.661 176.094 0.120 0.000 1.107 64 V CA -0.381 61.928 62.300 0.016 0.000 1.069 64 V CB 0.027 31.721 31.823 -0.215 0.000 1.177 64 V HN -0.058 nan 8.190 nan 0.000 0.492 65 V N 5.369 125.415 119.914 0.220 0.000 2.403 65 V HA 0.243 4.364 4.120 0.001 0.000 0.265 65 V C 1.245 177.402 176.094 0.105 0.000 1.034 65 V CA -0.057 62.277 62.300 0.056 0.000 1.036 65 V CB 0.304 31.987 31.823 -0.233 0.000 1.032 65 V HN 0.959 nan 8.190 nan 0.000 0.478 66 A N 4.665 127.537 122.820 0.087 0.000 2.603 66 A HA 0.106 4.426 4.320 0.001 0.000 0.235 66 A C 1.787 179.395 177.584 0.041 0.000 1.035 66 A CA 0.691 52.773 52.037 0.074 0.000 0.755 66 A CB 0.005 19.039 19.000 0.056 0.000 0.954 66 A HN 1.163 nan 8.150 nan 0.000 0.511 67 T N -0.314 114.263 114.554 0.038 0.000 2.833 67 T HA -0.204 4.146 4.350 0.001 0.000 0.269 67 T C 1.258 175.944 174.700 -0.022 0.000 1.054 67 T CA 1.966 64.042 62.100 -0.039 0.000 1.135 67 T CB -0.413 68.442 68.868 -0.022 0.000 0.869 67 T HN 0.738 nan 8.240 nan 0.000 0.466 68 D N 1.039 121.447 120.400 0.015 0.000 2.144 68 D HA -0.083 4.557 4.640 0.001 0.000 0.199 68 D C 2.187 178.519 176.300 0.053 0.000 0.984 68 D CA 1.502 55.523 54.000 0.034 0.000 0.834 68 D CB -0.416 40.408 40.800 0.040 0.000 0.955 68 D HN 0.402 nan 8.370 nan 0.000 0.465 69 T N -0.201 114.392 114.554 0.066 0.000 2.777 69 T HA -0.149 4.201 4.350 0.001 0.000 0.266 69 T C 1.878 176.655 174.700 0.128 0.000 1.040 69 T CA 1.095 63.261 62.100 0.111 0.000 1.141 69 T CB -0.228 68.731 68.868 0.152 0.000 0.868 69 T HN 0.283 nan 8.240 nan 0.000 0.444 70 Q N 0.667 120.508 119.800 0.068 0.000 2.084 70 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 70 Q C 2.424 178.442 176.000 0.030 0.000 0.978 70 Q CA 1.224 57.063 55.803 0.061 0.000 0.844 70 Q CB -0.182 28.409 28.738 -0.244 0.000 0.898 70 Q HN 0.434 nan 8.270 nan 0.000 0.426 71 K N 0.751 121.147 120.400 -0.007 0.000 2.032 71 K HA -0.191 4.129 4.320 0.001 0.000 0.209 71 K C 1.591 178.200 176.600 0.015 0.000 1.048 71 K CA 1.474 57.748 56.287 -0.023 0.000 0.927 71 K CB 0.012 32.533 32.500 0.035 0.000 0.712 71 K HN 0.149 nan 8.250 nan 0.000 0.441 72 N N 0.391 119.144 118.700 0.087 0.000 2.166 72 N HA -0.117 4.624 4.740 0.001 0.000 0.186 72 N C 1.702 177.239 175.510 0.044 0.000 1.019 72 N CA 1.802 54.931 53.050 0.132 0.000 0.856 72 N CB -0.762 37.791 38.487 0.109 0.000 0.993 72 N HN 0.273 nan 8.380 nan 0.000 0.426 73 T N 1.131 115.645 114.554 -0.066 0.000 2.720 73 T HA -0.062 4.288 4.350 0.001 0.000 0.268 73 T C 2.198 176.624 174.700 -0.457 0.000 1.037 73 T CA 0.847 62.732 62.100 -0.358 0.000 1.144 73 T CB -0.406 68.174 68.868 -0.479 0.000 0.864 73 T HN -0.021 nan 8.240 nan 0.000 0.444 74 V N 0.413 120.153 119.914 -0.290 0.000 2.282 74 V HA -0.219 3.901 4.120 0.001 0.000 0.249 74 V C 2.188 178.274 176.094 -0.015 0.000 1.057 74 V CA 1.726 63.894 62.300 -0.220 0.000 1.032 74 V CB -0.770 30.883 31.823 -0.283 0.000 0.645 74 V HN 0.483 nan 8.190 nan 0.000 0.447 75 Y N 0.344 120.694 120.300 0.084 0.000 2.263 75 Y HA 0.003 4.553 4.550 0.001 0.000 0.292 75 Y C 2.481 178.459 175.900 0.129 0.000 1.130 75 Y CA 0.826 58.989 58.100 0.106 0.000 1.179 75 Y CB -1.119 37.378 38.460 0.062 0.000 0.998 75 Y HN 0.175 nan 8.280 nan 0.000 0.532 76 A N -0.229 122.737 122.820 0.243 0.000 1.902 76 A HA -0.178 4.143 4.320 0.001 0.000 0.217 76 A C 2.168 179.967 177.584 0.357 0.000 1.181 76 A CA 1.433 53.608 52.037 0.230 0.000 0.623 76 A CB -1.338 17.757 19.000 0.159 0.000 0.818 76 A HN 0.506 nan 8.150 nan 0.000 0.443 77 F N -0.179 119.806 119.950 0.058 0.000 2.234 77 F HA -0.122 4.405 4.527 0.001 0.000 0.299 77 F C 2.822 178.790 175.800 0.281 0.000 1.087 77 F CA 0.256 58.306 58.000 0.082 0.000 1.340 77 F CB -0.046 38.911 39.000 -0.072 0.000 1.031 77 F HN 0.328 nan 8.300 nan 0.000 0.500 78 A N 0.526 123.660 122.820 0.524 0.000 1.940 78 A HA -0.272 4.048 4.320 0.001 0.000 0.219 78 A C 1.988 179.749 177.584 0.294 0.000 1.176 78 A CA 1.792 54.052 52.037 0.371 0.000 0.631 78 A CB -0.696 18.454 19.000 0.250 0.000 0.814 78 A HN 0.280 nan 8.150 nan 0.000 0.446 79 R N 0.800 121.438 120.500 0.230 0.000 2.117 79 R HA -0.159 4.181 4.340 0.001 0.000 0.243 79 R C 1.009 177.369 176.300 0.099 0.000 1.143 79 R CA 2.175 58.356 56.100 0.135 0.000 0.968 79 R CB -0.646 29.722 30.300 0.113 0.000 0.863 79 R HN 0.512 nan 8.270 nan 0.000 0.444 80 D N -0.304 120.167 120.400 0.117 0.000 2.348 80 D HA 0.110 4.751 4.640 0.001 0.000 0.216 80 D C 0.680 177.026 176.300 0.076 0.000 0.970 80 D CA 1.292 55.329 54.000 0.062 0.000 0.889 80 D CB -0.074 40.732 40.800 0.011 0.000 0.912 80 D HN 0.476 nan 8.370 nan 0.000 0.524 81 G N 0.988 109.879 108.800 0.151 0.000 2.758 81 G HA2 -0.032 3.929 3.960 0.001 0.000 0.686 81 G HA3 -0.032 3.929 3.960 0.001 0.000 0.686 81 G C -0.659 174.385 174.900 0.240 0.000 1.389 81 G CA -0.481 44.658 45.100 0.065 0.000 0.845 81 G HN 0.200 nan 8.290 nan 0.000 0.572 82 F N -2.381 117.549 119.950 -0.032 0.000 2.641 82 F HA 0.851 5.378 4.527 0.001 0.000 0.308 82 F C 0.692 176.483 175.800 -0.015 0.000 1.105 82 F CA -0.644 57.360 58.000 0.007 0.000 0.964 82 F CB 0.983 40.012 39.000 0.048 0.000 1.294 82 F HN 1.148 nan 8.300 nan 0.000 0.442 83 A N 0.587 123.476 122.820 0.116 0.000 1.975 83 A HA 0.417 4.737 4.320 0.001 0.000 0.215 83 A C 0.820 178.459 177.584 0.091 0.000 1.170 83 A CA 1.515 53.579 52.037 0.044 0.000 0.656 83 A CB -0.571 18.471 19.000 0.069 0.000 0.821 83 A HN 1.076 nan 8.150 nan 0.000 0.449 84 T N -6.380 108.288 114.554 0.190 0.000 2.816 84 T HA 0.419 4.770 4.350 0.001 0.000 0.299 84 T C 0.589 175.406 174.700 0.195 0.000 1.230 84 T CA 0.302 62.501 62.100 0.165 0.000 1.007 84 T CB 1.043 70.008 68.868 0.163 0.000 1.289 84 T HN -0.121 nan 8.240 nan 0.000 0.508 85 T N 0.684 115.279 114.554 0.068 0.000 2.777 85 T HA -0.033 4.317 4.350 0.001 0.000 0.266 85 T C 1.641 176.289 174.700 -0.088 0.000 1.040 85 T CA 1.807 63.907 62.100 -0.000 0.000 1.141 85 T CB -0.406 68.406 68.868 -0.094 0.000 0.868 85 T HN 0.747 nan 8.240 nan 0.000 0.444 86 E N 1.109 121.139 120.200 -0.284 0.000 2.077 86 E HA -0.135 4.216 4.350 0.001 0.000 0.193 86 E C 2.152 178.555 176.600 -0.329 0.000 0.989 86 E CA 1.027 57.103 56.400 -0.539 0.000 0.800 86 E CB -0.157 28.601 29.700 -1.570 0.000 0.746 86 E HN 0.605 nan 8.360 nan 0.000 0.452 87 E N -0.384 119.723 120.200 -0.156 0.000 2.110 87 E HA -0.214 4.136 4.350 0.001 0.000 0.193 87 E C 1.751 178.368 176.600 0.028 0.000 0.988 87 E CA 0.758 57.159 56.400 0.001 0.000 0.804 87 E CB -0.141 29.631 29.700 0.120 0.000 0.745 87 E HN 0.268 nan 8.360 nan 0.000 0.458 88 F N 1.401 121.270 119.950 -0.135 0.000 2.113 88 F HA -0.103 4.425 4.527 0.001 0.000 0.297 88 F C 1.946 177.617 175.800 -0.215 0.000 1.103 88 F CA 1.248 59.105 58.000 -0.240 0.000 1.248 88 F CB -0.254 38.406 39.000 -0.567 0.000 0.999 88 F HN -0.002 nan 8.300 nan 0.000 0.475 89 L N -0.544 120.555 121.223 -0.206 0.000 2.046 89 L HA -0.237 4.103 4.340 0.001 0.000 0.208 89 L C 2.533 179.202 176.870 -0.336 0.000 1.077 89 L CA 1.112 55.787 54.840 -0.274 0.000 0.747 89 L CB -0.908 41.082 42.059 -0.115 0.000 0.896 89 L HN 0.203 nan 8.230 nan 0.000 0.432 90 L N -0.345 120.735 121.223 -0.239 0.000 2.012 90 L HA -0.270 4.071 4.340 0.001 0.000 0.210 90 L C 2.917 179.624 176.870 -0.272 0.000 1.073 90 L CA 1.446 56.157 54.840 -0.215 0.000 0.748 90 L CB -0.507 41.482 42.059 -0.117 0.000 0.891 90 L HN 0.267 nan 8.230 nan 0.000 0.431 91 R N 0.332 120.682 120.500 -0.250 0.000 2.073 91 R HA -0.182 4.158 4.340 0.001 0.000 0.234 91 R C 2.368 178.528 176.300 -0.234 0.000 1.134 91 R CA 1.465 57.426 56.100 -0.231 0.000 0.952 91 R CB -0.275 29.887 30.300 -0.232 0.000 0.850 91 R HN 0.297 nan 8.270 nan 0.000 0.433 92 L N -0.381 120.601 121.223 -0.401 0.000 2.012 92 L HA -0.146 4.195 4.340 0.001 0.000 0.210 92 L C 2.605 179.039 176.870 -0.726 0.000 1.073 92 L CA 1.638 56.160 54.840 -0.530 0.000 0.748 92 L CB -0.811 40.853 42.059 -0.658 0.000 0.891 92 L HN 0.476 nan 8.230 nan 0.000 0.431 93 G N -0.185 107.909 108.800 -1.178 0.000 2.422 93 G HA2 -0.227 3.734 3.960 0.001 0.000 0.218 93 G HA3 -0.227 3.734 3.960 0.001 0.000 0.218 93 G C 1.665 176.193 174.900 -0.619 0.000 1.146 93 G CA 0.605 44.727 45.100 -1.631 0.000 0.769 93 G HN 0.330 nan 8.290 nan 0.000 0.547 94 K N -0.452 119.721 120.400 -0.379 0.000 2.057 94 K HA -0.072 4.248 4.320 0.001 0.000 0.206 94 K C 2.195 178.693 176.600 -0.170 0.000 1.050 94 K CA 1.252 57.418 56.287 -0.202 0.000 0.935 94 K CB -0.309 32.095 32.500 -0.160 0.000 0.715 94 K HN 0.480 nan 8.250 nan 0.000 0.439 95 H N 0.369 119.270 119.070 -0.281 0.000 2.267 95 H HA -0.151 4.406 4.556 0.001 0.000 0.297 95 H C 1.651 176.805 175.328 -0.289 0.000 1.080 95 H CA 2.038 57.901 56.048 -0.309 0.000 1.278 95 H CB -0.222 29.318 29.762 -0.369 0.000 1.365 95 H HN 0.084 nan 8.280 nan 0.000 0.489 96 F N 0.431 120.309 119.950 -0.121 0.000 2.186 96 F HA -0.126 4.402 4.527 0.001 0.000 0.299 96 F C 2.930 178.777 175.800 0.079 0.000 1.090 96 F CA 1.670 59.709 58.000 0.064 0.000 1.307 96 F CB -1.049 38.120 39.000 0.281 0.000 1.019 96 F HN 0.426 nan 8.300 nan 0.000 0.489 97 T N -2.650 112.008 114.554 0.174 0.000 2.857 97 T HA -0.104 4.246 4.350 0.001 0.000 0.266 97 T C 1.684 176.353 174.700 -0.051 0.000 1.048 97 T CA 1.357 63.518 62.100 0.101 0.000 1.139 97 T CB -0.358 68.570 68.868 0.101 0.000 0.874 97 T HN 0.328 nan 8.240 nan 0.000 0.455 98 E N 0.954 121.068 120.200 -0.143 0.000 2.190 98 E HA 0.142 4.493 4.350 0.001 0.000 0.191 98 E C 2.373 178.763 176.600 -0.351 0.000 0.978 98 E CA 0.451 56.726 56.400 -0.209 0.000 0.839 98 E CB -0.254 29.335 29.700 -0.185 0.000 0.787 98 E HN 0.642 nan 8.360 nan 0.000 0.473 99 G N 0.315 108.779 108.800 -0.561 0.000 2.848 99 G HA2 -0.034 3.927 3.960 0.001 0.000 0.208 99 G HA3 -0.034 3.927 3.960 0.001 0.000 0.208 99 G C -0.014 174.072 174.900 -1.357 0.000 1.152 99 G CA 0.155 44.685 45.100 -0.949 0.000 0.789 99 G HN -0.007 nan 8.290 nan 0.000 0.531 100 F N -0.249 119.431 119.950 -0.450 0.000 2.617 100 F HA 0.348 4.875 4.527 0.001 0.000 0.325 100 F C 0.228 175.568 175.800 -0.768 0.000 1.179 100 F CA -1.508 55.994 58.000 -0.830 0.000 0.965 100 F CB 1.724 40.122 39.000 -1.003 0.000 1.232 100 F HN -0.154 nan 8.300 nan 0.000 0.461 101 D N 1.781 121.854 120.400 -0.546 0.000 2.178 101 D HA -0.174 4.466 4.640 0.001 0.000 0.201 101 D C 1.791 177.976 176.300 -0.191 0.000 0.980 101 D CA 1.733 55.580 54.000 -0.254 0.000 0.842 101 D CB -0.003 40.755 40.800 -0.071 0.000 0.948 101 D HN 0.770 nan 8.370 nan 0.000 0.472 102 W N 0.738 121.960 121.300 -0.129 0.000 3.047 102 W HA 0.208 4.868 4.660 0.000 0.000 0.250 102 W C 0.168 176.543 176.519 -0.239 0.000 1.314 102 W CA -0.281 56.879 57.345 -0.308 0.000 1.540 102 W CB -0.532 28.456 29.460 -0.786 0.000 1.127 102 W HN -0.358 nan 8.180 nan 0.000 0.679 103 V N 3.311 123.047 119.914 -0.296 0.000 2.368 103 V HA 0.126 4.246 4.120 0.001 0.000 0.266 103 V C 1.264 177.359 176.094 0.001 0.000 1.045 103 V CA 0.494 62.770 62.300 -0.040 0.000 0.899 103 V CB 0.640 32.512 31.823 0.081 0.000 1.006 103 V HN 0.315 nan 8.190 nan 0.000 0.470 104 T N 0.778 115.346 114.554 0.023 0.000 3.060 104 T HA 0.526 4.876 4.350 0.001 0.000 0.249 104 T C 0.770 175.522 174.700 0.087 0.000 1.079 104 T CA 0.475 62.595 62.100 0.033 0.000 1.013 104 T CB 0.502 69.375 68.868 0.007 0.000 0.975 104 T HN 1.048 nan 8.240 nan 0.000 0.518 105 G N -1.116 107.771 108.800 0.145 0.000 2.360 105 G HA2 0.559 4.520 3.960 0.001 0.000 0.276 105 G HA3 0.559 4.520 3.960 0.001 0.000 0.276 105 G C -0.461 174.525 174.900 0.145 0.000 1.256 105 G CA -0.115 45.106 45.100 0.201 0.000 0.890 105 G HN 1.065 nan 8.290 nan 0.000 0.486 106 G N -1.280 107.481 108.800 -0.065 0.000 2.333 106 G HA2 0.599 4.560 3.960 0.001 0.000 0.288 106 G HA3 0.599 4.560 3.960 0.001 0.000 0.288 106 G C -1.684 172.711 174.900 -0.842 0.000 1.286 106 G CA 0.044 44.789 45.100 -0.591 0.000 0.865 106 G HN 0.886 nan 8.290 nan 0.000 0.506 107 R N -0.252 119.532 120.500 -1.193 0.000 2.514 107 R HA 0.502 4.842 4.340 0.001 0.000 0.296 107 R C -1.659 174.082 176.300 -0.932 0.000 1.012 107 R CA -0.802 54.846 56.100 -0.752 0.000 0.897 107 R CB 1.196 31.250 30.300 -0.408 0.000 1.184 107 R HN 0.534 nan 8.270 nan 0.000 0.440 108 W N 3.771 125.008 121.300 -0.105 0.000 2.475 108 W HA 0.604 5.265 4.660 0.001 0.000 0.320 108 W C -0.634 175.811 176.519 -0.125 0.000 1.022 108 W CA -0.785 56.490 57.345 -0.118 0.000 1.240 108 W CB 2.036 31.432 29.460 -0.108 0.000 1.328 108 W HN 0.599 nan 8.180 nan 0.000 0.439 109 A N 2.373 125.200 122.820 0.012 0.000 2.384 109 A HA 1.027 5.347 4.320 0.001 0.000 0.312 109 A C -1.139 176.421 177.584 -0.041 0.000 1.113 109 A CA -0.637 51.376 52.037 -0.040 0.000 0.779 109 A CB 1.849 20.800 19.000 -0.081 0.000 1.307 109 A HN 0.739 nan 8.150 nan 0.000 0.436 110 A N 0.644 123.415 122.820 -0.081 0.000 2.566 110 A HA 0.648 4.968 4.320 0.001 0.000 0.297 110 A C -1.123 176.346 177.584 -0.191 0.000 1.059 110 A CA -0.451 51.520 52.037 -0.110 0.000 0.691 110 A CB 1.058 20.006 19.000 -0.086 0.000 1.282 110 A HN 0.794 nan 8.150 nan 0.000 0.401 111 Q N 0.711 120.347 119.800 -0.274 0.000 2.274 111 Q HA 0.542 4.883 4.340 0.001 0.000 0.260 111 Q C -0.679 174.870 176.000 -0.752 0.000 0.974 111 Q CA -0.462 55.060 55.803 -0.468 0.000 0.876 111 Q CB 2.277 30.730 28.738 -0.474 0.000 1.297 111 Q HN 0.712 nan 8.270 nan 0.000 0.446 112 Q N 2.723 122.043 119.800 -0.800 0.000 2.333 112 Q HA 0.401 4.741 4.340 0.001 0.000 0.268 112 Q C -1.606 173.763 176.000 -1.052 0.000 1.007 112 Q CA -0.460 54.850 55.803 -0.822 0.000 0.810 112 Q CB 0.890 29.262 28.738 -0.610 0.000 1.264 112 Q HN 0.503 nan 8.270 nan 0.000 0.452 113 F N 3.150 122.867 119.950 -0.388 0.000 2.421 113 F HA 0.456 4.983 4.527 0.001 0.000 0.337 113 F C -0.338 175.184 175.800 -0.464 0.000 1.105 113 F CA -0.774 56.996 58.000 -0.383 0.000 1.049 113 F CB 0.817 39.710 39.000 -0.178 0.000 1.139 113 F HN 0.423 nan 8.300 nan 0.000 0.479 114 F N 0.931 120.924 119.950 0.072 0.000 2.379 114 F HA 0.447 4.974 4.527 0.001 0.000 0.332 114 F C -0.658 175.091 175.800 -0.084 0.000 1.096 114 F CA -0.798 57.238 58.000 0.061 0.000 1.105 114 F CB 0.877 39.909 39.000 0.053 0.000 1.189 114 F HN 0.363 nan 8.300 nan 0.000 0.515 115 W N 1.471 122.909 121.300 0.229 0.000 2.915 115 W HA 0.435 5.096 4.660 0.001 0.000 0.337 115 W C -1.118 175.531 176.519 0.217 0.000 1.102 115 W CA -0.597 56.846 57.345 0.163 0.000 1.224 115 W CB 1.499 30.962 29.460 0.006 0.000 1.416 115 W HN 0.283 nan 8.180 nan 0.000 0.503 116 D N 1.724 122.404 120.400 0.466 0.000 2.350 116 D HA 0.368 5.008 4.640 0.001 0.000 0.245 116 D C -0.125 176.433 176.300 0.429 0.000 1.036 116 D CA -0.888 53.332 54.000 0.365 0.000 0.848 116 D CB 1.723 42.652 40.800 0.216 0.000 1.307 116 D HN 0.139 nan 8.370 nan 0.000 0.469 117 R N 0.844 121.545 120.500 0.335 0.000 2.643 117 R HA 0.322 4.662 4.340 0.001 0.000 0.270 117 R C 0.176 176.513 176.300 0.062 0.000 1.061 117 R CA -0.212 55.971 56.100 0.139 0.000 1.107 117 R CB 0.787 31.121 30.300 0.056 0.000 0.999 117 R HN 0.339 nan 8.270 nan 0.000 0.460 118 I N 3.135 123.681 120.570 -0.040 0.000 2.291 118 I HA 0.018 4.189 4.170 0.001 0.000 0.292 118 I C -0.061 176.051 176.117 -0.009 0.000 1.064 118 I CA 0.124 61.414 61.300 -0.016 0.000 1.269 118 I CB 0.342 38.304 38.000 -0.063 0.000 1.418 118 I HN 0.766 nan 8.210 nan 0.000 0.485 119 N N 4.462 123.169 118.700 0.011 0.000 2.725 119 N HA -0.240 4.500 4.740 0.001 0.000 0.251 119 N C -0.193 175.315 175.510 -0.003 0.000 1.031 119 N CA 0.580 53.634 53.050 0.007 0.000 0.720 119 N CB -0.938 37.553 38.487 0.006 0.000 0.930 119 N HN 0.783 nan 8.380 nan 0.000 0.543 120 D N -0.582 119.818 120.400 0.001 0.000 2.686 120 D HA -0.281 4.359 4.640 0.001 0.000 0.235 120 D C -0.320 175.945 176.300 -0.057 0.000 1.160 120 D CA 1.071 55.063 54.000 -0.013 0.000 0.645 120 D CB -0.495 40.297 40.800 -0.013 0.000 1.039 120 D HN 0.538 nan 8.370 nan 0.000 0.423 121 H N 0.366 119.315 119.070 -0.202 0.000 2.525 121 H HA 0.143 4.699 4.556 0.001 0.000 0.339 121 H C 0.907 176.007 175.328 -0.380 0.000 1.109 121 H CA -0.024 55.842 56.048 -0.303 0.000 1.352 121 H CB 1.149 30.689 29.762 -0.371 0.000 1.461 121 H HN 0.066 nan 8.280 nan 0.000 0.533 122 D N 1.584 121.754 120.400 -0.383 0.000 2.158 122 D HA -0.172 4.468 4.640 0.001 0.000 0.197 122 D C 1.015 177.259 176.300 -0.092 0.000 0.995 122 D CA 1.632 55.513 54.000 -0.198 0.000 0.846 122 D CB 0.071 40.729 40.800 -0.236 0.000 0.941 122 D HN 0.771 nan 8.370 nan 0.000 0.456 123 H N -2.814 116.268 119.070 0.020 0.000 3.038 123 H HA 0.677 5.233 4.556 0.001 0.000 0.238 123 H C -0.836 174.194 175.328 -0.497 0.000 1.246 123 H CA -0.453 55.451 56.048 -0.240 0.000 0.966 123 H CB -0.184 29.370 29.762 -0.345 0.000 2.394 123 H HN -0.032 nan 8.280 nan 0.000 0.633 124 A N 1.353 123.555 122.820 -1.029 0.000 2.343 124 A HA 0.640 4.960 4.320 0.001 0.000 0.308 124 A C -1.610 175.448 177.584 -0.876 0.000 1.092 124 A CA -0.488 51.054 52.037 -0.825 0.000 0.751 124 A CB 1.168 19.560 19.000 -1.013 0.000 1.203 124 A HN 0.210 nan 8.150 nan 0.000 0.452 125 F N 0.638 120.592 119.950 0.007 0.000 2.629 125 F HA 0.769 5.296 4.527 0.001 0.000 0.316 125 F C 0.568 176.566 175.800 0.330 0.000 1.081 125 F CA -0.726 57.377 58.000 0.173 0.000 0.954 125 F CB 2.222 41.359 39.000 0.229 0.000 1.337 125 F HN 0.562 nan 8.300 nan 0.000 0.474 126 S N 0.440 116.484 115.700 0.573 0.000 2.526 126 S HA 0.761 5.231 4.470 0.001 0.000 0.293 126 S C -0.917 173.838 174.600 0.257 0.000 1.092 126 S CA -0.930 57.501 58.200 0.384 0.000 0.980 126 S CB 2.129 65.439 63.200 0.183 0.000 1.048 126 S HN 0.716 nan 8.310 nan 0.000 0.483 127 R N 1.699 122.084 120.500 -0.192 0.000 2.543 127 R HA 0.347 4.687 4.340 0.001 0.000 0.277 127 R C -0.473 175.665 176.300 -0.269 0.000 1.074 127 R CA 0.053 55.739 56.100 -0.690 0.000 1.076 127 R CB 0.186 29.872 30.300 -1.022 0.000 0.993 127 R HN 0.762 nan 8.270 nan 0.000 0.459 128 N N 3.025 121.607 118.700 -0.196 0.000 2.609 128 N HA 0.129 4.869 4.740 0.001 0.000 0.234 128 N C -0.852 174.652 175.510 -0.011 0.000 1.001 128 N CA -0.261 52.770 53.050 -0.032 0.000 0.926 128 N CB 0.787 39.316 38.487 0.070 0.000 1.130 128 N HN 0.616 nan 8.380 nan 0.000 0.510 129 K N 1.030 121.405 120.400 -0.041 0.000 2.476 129 K HA 0.143 4.463 4.320 0.001 0.000 0.196 129 K C 0.816 177.434 176.600 0.031 0.000 1.025 129 K CA -0.009 56.270 56.287 -0.013 0.000 1.138 129 K CB 0.358 32.822 32.500 -0.059 0.000 0.860 129 K HN 0.323 nan 8.250 nan 0.000 0.515 130 S N 1.515 117.237 115.700 0.038 0.000 2.507 130 S HA -0.097 4.374 4.470 0.001 0.000 0.235 130 S C 0.260 174.893 174.600 0.054 0.000 0.988 130 S CA 0.700 58.917 58.200 0.028 0.000 0.944 130 S CB -0.258 62.945 63.200 0.006 0.000 0.762 130 S HN 0.537 nan 8.310 nan 0.000 0.526 131 E N -1.347 118.928 120.200 0.124 0.000 2.396 131 E HA 0.495 4.845 4.350 0.001 0.000 0.280 131 E C -1.931 174.844 176.600 0.292 0.000 1.065 131 E CA -0.918 55.586 56.400 0.173 0.000 0.831 131 E CB 1.191 30.989 29.700 0.163 0.000 1.272 131 E HN -0.123 nan 8.360 nan 0.000 0.443 132 V N 1.381 121.449 119.914 0.256 0.000 2.531 132 V HA 0.462 4.583 4.120 0.001 0.000 0.301 132 V C -0.199 175.997 176.094 0.170 0.000 1.034 132 V CA -0.756 61.660 62.300 0.192 0.000 0.865 132 V CB 1.648 33.542 31.823 0.119 0.000 0.995 132 V HN 0.677 nan 8.190 nan 0.000 0.424 133 R N 2.866 123.414 120.500 0.079 0.000 2.441 133 R HA 0.671 5.011 4.340 0.001 0.000 0.284 133 R C -0.099 176.112 176.300 -0.147 0.000 1.070 133 R CA 0.030 56.142 56.100 0.019 0.000 1.047 133 R CB 1.275 31.432 30.300 -0.237 0.000 1.016 133 R HN 0.905 nan 8.270 nan 0.000 0.477 134 T N 0.007 114.506 114.554 -0.091 0.000 2.901 134 T HA 0.834 5.185 4.350 0.001 0.000 0.293 134 T C -1.090 173.507 174.700 -0.172 0.000 1.084 134 T CA -0.832 61.178 62.100 -0.150 0.000 1.008 134 T CB 2.029 70.825 68.868 -0.120 0.000 1.170 134 T HN 0.691 nan 8.240 nan 0.000 0.509 135 A N 0.931 123.648 122.820 -0.172 0.000 2.540 135 A HA 0.714 5.035 4.320 0.001 0.000 0.297 135 A C -1.422 176.074 177.584 -0.147 0.000 1.056 135 A CA -0.766 51.167 52.037 -0.172 0.000 0.700 135 A CB 1.682 20.584 19.000 -0.163 0.000 1.280 135 A HN 1.098 nan 8.150 nan 0.000 0.398 136 V N 2.222 122.042 119.914 -0.157 0.000 2.638 136 V HA 0.646 4.767 4.120 0.001 0.000 0.306 136 V C -1.025 175.012 176.094 -0.094 0.000 1.052 136 V CA -0.499 61.725 62.300 -0.127 0.000 0.885 136 V CB 1.583 33.297 31.823 -0.181 0.000 0.999 136 V HN 1.002 nan 8.190 nan 0.000 0.424 137 L N 3.798 125.024 121.223 0.005 0.000 2.341 137 L HA 0.761 5.102 4.340 0.001 0.000 0.278 137 L C -0.488 176.478 176.870 0.160 0.000 1.005 137 L CA 0.056 54.946 54.840 0.082 0.000 0.818 137 L CB 1.697 43.837 42.059 0.135 0.000 1.259 137 L HN 0.848 nan 8.230 nan 0.000 0.418 138 E N 4.883 125.150 120.200 0.112 0.000 2.234 138 E HA 0.572 4.922 4.350 0.001 0.000 0.266 138 E C -1.604 175.106 176.600 0.183 0.000 0.877 138 E CA -0.589 55.878 56.400 0.111 0.000 0.758 138 E CB 1.561 31.268 29.700 0.011 0.000 1.170 138 E HN 0.718 nan 8.360 nan 0.000 0.415 139 I N 2.752 123.477 120.570 0.258 0.000 2.509 139 I HA 0.276 4.446 4.170 0.001 0.000 0.293 139 I C -0.495 175.712 176.117 0.149 0.000 1.020 139 I CA -0.707 60.731 61.300 0.230 0.000 1.088 139 I CB 2.141 40.343 38.000 0.336 0.000 1.267 139 I HN 0.350 nan 8.210 nan 0.000 0.430 140 S N 4.541 120.302 115.700 0.100 0.000 2.524 140 S HA 0.613 5.084 4.470 0.001 0.000 0.227 140 S C 0.327 174.958 174.600 0.051 0.000 1.304 140 S CA 0.246 58.483 58.200 0.062 0.000 1.185 140 S CB 0.320 63.541 63.200 0.035 0.000 1.104 140 S HN 1.131 nan 8.310 nan 0.000 0.475 141 G N 3.800 112.631 108.800 0.052 0.000 2.620 141 G HA2 -0.375 3.586 3.960 0.001 0.000 0.315 141 G HA3 -0.375 3.586 3.960 0.001 0.000 0.315 141 G C 1.284 176.204 174.900 0.032 0.000 1.179 141 G CA 0.820 45.940 45.100 0.034 0.000 0.971 141 G HN 1.302 nan 8.290 nan 0.000 0.544 142 S N 0.739 116.453 115.700 0.024 0.000 2.461 142 S HA 0.131 4.601 4.470 0.001 0.000 0.228 142 S C 0.843 175.462 174.600 0.032 0.000 1.005 142 S CA 1.733 59.946 58.200 0.021 0.000 0.942 142 S CB -0.323 62.886 63.200 0.015 0.000 0.776 142 S HN 0.547 nan 8.310 nan 0.000 0.514 143 E N 1.690 121.915 120.200 0.042 0.000 2.250 143 E HA 0.433 4.783 4.350 0.001 0.000 0.269 143 E C -0.324 176.325 176.600 0.081 0.000 1.018 143 E CA -0.417 56.018 56.400 0.059 0.000 0.873 143 E CB 1.194 30.927 29.700 0.054 0.000 1.134 143 E HN 0.683 nan 8.360 nan 0.000 0.403 144 Q N -0.955 118.903 119.800 0.096 0.000 2.352 144 Q HA 0.784 5.124 4.340 0.001 0.000 0.270 144 Q C -1.748 174.322 176.000 0.117 0.000 1.006 144 Q CA -1.116 54.752 55.803 0.109 0.000 0.880 144 Q CB 1.892 30.680 28.738 0.084 0.000 1.392 144 Q HN 0.437 nan 8.270 nan 0.000 0.401 145 A N 2.839 125.722 122.820 0.105 0.000 2.435 145 A HA 0.861 5.182 4.320 0.001 0.000 0.304 145 A C -1.244 176.335 177.584 -0.009 0.000 1.064 145 A CA -0.810 51.251 52.037 0.041 0.000 0.727 145 A CB 1.460 20.428 19.000 -0.053 0.000 1.284 145 A HN 0.729 nan 8.150 nan 0.000 0.415 146 I N 1.341 121.923 120.570 0.020 0.000 2.509 146 I HA 0.496 4.667 4.170 0.001 0.000 0.293 146 I C -1.027 175.058 176.117 -0.053 0.000 1.020 146 I CA -0.966 60.355 61.300 0.034 0.000 1.088 146 I CB 2.209 40.326 38.000 0.196 0.000 1.267 146 I HN 0.325 nan 8.210 nan 0.000 0.430 147 V N 5.125 124.915 119.914 -0.207 0.000 2.444 147 V HA 0.677 4.797 4.120 0.001 0.000 0.294 147 V C 0.016 175.875 176.094 -0.392 0.000 1.022 147 V CA -0.457 61.609 62.300 -0.390 0.000 0.850 147 V CB 1.608 33.094 31.823 -0.563 0.000 0.992 147 V HN 0.829 nan 8.190 nan 0.000 0.426 148 A N 3.546 125.965 122.820 -0.668 0.000 2.337 148 A HA 1.037 5.357 4.320 0.001 0.000 0.331 148 A C 0.195 176.959 177.584 -1.367 0.000 1.137 148 A CA 0.056 51.672 52.037 -0.702 0.000 0.807 148 A CB 1.815 20.647 19.000 -0.281 0.000 1.250 148 A HN 1.220 nan 8.150 nan 0.000 0.468 149 G N -0.737 107.557 108.800 -0.843 0.000 2.663 149 G HA2 0.596 4.556 3.960 0.001 0.000 0.299 149 G HA3 0.596 4.556 3.960 0.001 0.000 0.299 149 G C -1.592 173.283 174.900 -0.042 0.000 1.372 149 G CA -0.310 44.349 45.100 -0.735 0.000 0.781 149 G HN 1.092 nan 8.290 nan 0.000 0.491 150 I N -0.293 120.364 120.570 0.145 0.000 2.894 150 I HA 0.718 4.888 4.170 0.001 0.000 0.302 150 I C -1.361 174.847 176.117 0.152 0.000 1.188 150 I CA -0.843 60.622 61.300 0.276 0.000 1.014 150 I CB 2.350 40.558 38.000 0.346 0.000 1.242 150 I HN 0.915 nan 8.210 nan 0.000 0.430 151 E N 3.853 124.132 120.200 0.132 0.000 2.416 151 E HA 0.468 4.818 4.350 0.001 0.000 0.280 151 E C -0.087 176.553 176.600 0.067 0.000 1.055 151 E CA -0.414 56.030 56.400 0.073 0.000 0.825 151 E CB 1.443 31.174 29.700 0.051 0.000 1.312 151 E HN 0.985 nan 8.360 nan 0.000 0.452 152 G N 0.381 109.197 108.800 0.027 0.000 2.155 152 G HA2 -0.262 3.698 3.960 0.001 0.000 0.257 152 G HA3 -0.262 3.698 3.960 0.001 0.000 0.257 152 G C -0.282 174.620 174.900 0.003 0.000 0.983 152 G CA 0.458 45.568 45.100 0.016 0.000 0.676 152 G HN 0.469 nan 8.290 nan 0.000 0.528 153 L N 2.658 123.874 121.223 -0.012 0.000 2.288 153 L HA 0.641 4.982 4.340 0.001 0.000 0.283 153 L C 0.501 177.305 176.870 -0.109 0.000 1.072 153 L CA -0.413 54.402 54.840 -0.042 0.000 0.862 153 L CB 0.489 42.529 42.059 -0.032 0.000 1.245 153 L HN 0.085 nan 8.230 nan 0.000 0.432 154 T N 4.870 119.360 114.554 -0.108 0.000 2.832 154 T HA 0.577 4.928 4.350 0.001 0.000 0.296 154 T C -0.106 174.478 174.700 -0.193 0.000 0.968 154 T CA -0.149 61.861 62.100 -0.149 0.000 1.107 154 T CB 0.984 69.790 68.868 -0.104 0.000 0.916 154 T HN 0.531 nan 8.240 nan 0.000 0.517 155 V N 2.032 121.763 119.914 -0.305 0.000 3.078 155 V HA 0.926 5.046 4.120 0.001 0.000 0.311 155 V C -1.091 174.838 176.094 -0.275 0.000 1.138 155 V CA -1.197 60.887 62.300 -0.359 0.000 1.007 155 V CB 2.091 33.469 31.823 -0.743 0.000 1.045 155 V HN 0.861 nan 8.190 nan 0.000 0.432 156 L N 1.308 122.512 121.223 -0.032 0.000 2.549 156 L HA 0.653 4.993 4.340 0.001 0.000 0.259 156 L C -1.270 175.674 176.870 0.125 0.000 0.934 156 L CA -0.505 54.359 54.840 0.040 0.000 0.865 156 L CB 2.209 44.174 42.059 -0.158 0.000 1.352 156 L HN 0.854 nan 8.230 nan 0.000 0.410 157 K N 2.267 122.700 120.400 0.054 0.000 2.292 157 K HA 0.357 4.677 4.320 0.001 0.000 0.257 157 K C 0.378 176.889 176.600 -0.148 0.000 0.940 157 K CA -0.240 56.001 56.287 -0.077 0.000 0.811 157 K CB 2.029 34.393 32.500 -0.226 0.000 1.120 157 K HN 0.733 nan 8.250 nan 0.000 0.428 158 S N 0.193 115.815 115.700 -0.130 0.000 2.528 158 S HA 0.007 4.477 4.470 0.001 0.000 0.219 158 S C 0.856 175.406 174.600 -0.082 0.000 0.985 158 S CA 0.201 58.310 58.200 -0.152 0.000 0.914 158 S CB 0.241 63.381 63.200 -0.099 0.000 0.776 158 S HN 0.648 nan 8.310 nan 0.000 0.526 159 T N -0.895 113.619 114.554 -0.067 0.000 2.693 159 T HA 0.514 4.865 4.350 0.001 0.000 0.304 159 T C -0.106 174.558 174.700 -0.060 0.000 1.471 159 T CA 0.294 62.380 62.100 -0.024 0.000 0.993 159 T CB 0.876 69.760 68.868 0.026 0.000 1.554 159 T HN 1.099 nan 8.240 nan 0.000 0.496 160 G N 1.076 109.861 108.800 -0.024 0.000 2.212 160 G HA2 -0.006 3.954 3.960 0.001 0.000 0.255 160 G HA3 -0.006 3.954 3.960 0.001 0.000 0.255 160 G C -0.045 174.612 174.900 -0.404 0.000 1.062 160 G CA 0.743 45.780 45.100 -0.106 0.000 0.815 160 G HN 1.186 nan 8.290 nan 0.000 0.497 161 S N -0.816 114.710 115.700 -0.290 0.000 2.572 161 S HA 0.682 5.153 4.470 0.001 0.000 0.274 161 S C -0.564 173.980 174.600 -0.094 0.000 1.150 161 S CA -0.275 57.773 58.200 -0.252 0.000 0.944 161 S CB 1.571 64.667 63.200 -0.174 0.000 1.071 161 S HN 0.440 nan 8.310 nan 0.000 0.479 162 E N 1.946 122.113 120.200 -0.054 0.000 2.392 162 E HA 0.638 4.988 4.350 0.001 0.000 0.269 162 E C -1.864 174.827 176.600 0.151 0.000 0.924 162 E CA -0.843 55.620 56.400 0.105 0.000 0.784 162 E CB 2.141 31.951 29.700 0.183 0.000 1.292 162 E HN 0.424 nan 8.360 nan 0.000 0.447 163 F N 2.251 122.201 119.950 0.001 0.000 3.240 163 F HA 0.275 4.802 4.527 0.001 0.000 0.370 163 F C -1.676 174.247 175.800 0.205 0.000 1.271 163 F CA -0.190 57.801 58.000 -0.015 0.000 1.224 163 F CB 0.652 39.660 39.000 0.014 0.000 1.624 163 F HN 0.633 nan 8.300 nan 0.000 0.658 164 H N 1.663 120.618 119.070 -0.191 0.000 2.990 164 H HA 0.723 5.279 4.556 0.000 0.000 0.336 164 H C 0.454 175.640 175.328 -0.238 0.000 1.306 164 H CA -1.264 54.694 56.048 -0.150 0.000 1.118 164 H CB 1.451 31.174 29.762 -0.064 0.000 1.856 164 H HN 0.803 nan 8.280 nan 0.000 0.538 165 G N -0.556 108.145 108.800 -0.165 0.000 2.157 165 G HA2 -0.258 3.702 3.960 0.001 0.000 0.248 165 G HA3 -0.258 3.702 3.960 0.001 0.000 0.248 165 G C -0.010 174.767 174.900 -0.205 0.000 0.979 165 G CA 0.189 45.197 45.100 -0.155 0.000 0.650 165 G HN 0.844 nan 8.290 nan 0.000 0.529 166 F N 0.368 120.175 119.950 -0.239 0.000 2.380 166 F HA 0.743 5.271 4.527 0.000 0.000 0.325 166 F C -1.486 174.279 175.800 -0.059 0.000 1.136 166 F CA -3.319 54.587 58.000 -0.157 0.000 1.171 166 F CB -0.702 38.182 39.000 -0.194 0.000 1.230 166 F HN -0.046 nan 8.300 nan 0.000 0.554 167 P HA 0.218 nan 4.420 nan 0.000 0.268 167 P C -1.022 176.341 177.300 0.105 0.000 1.205 167 P CA -0.333 62.805 63.100 0.063 0.000 0.771 167 P CB 0.491 32.249 31.700 0.097 0.000 0.858 168 R N 2.213 122.724 120.500 0.018 0.000 2.423 168 R HA 0.188 4.529 4.340 0.001 0.000 0.293 168 R C 0.138 176.461 176.300 0.040 0.000 1.196 168 R CA -0.602 55.525 56.100 0.044 0.000 1.262 168 R CB 0.448 30.726 30.300 -0.037 0.000 1.116 168 R HN 0.568 nan 8.270 nan 0.000 0.566 169 D N 1.611 122.055 120.400 0.073 0.000 2.447 169 D HA -0.034 4.606 4.640 0.001 0.000 0.265 169 D C 0.795 177.080 176.300 -0.024 0.000 1.250 169 D CA -0.570 53.447 54.000 0.028 0.000 1.046 169 D CB 0.876 41.716 40.800 0.066 0.000 1.095 169 D HN 0.309 nan 8.370 nan 0.000 0.555 170 K N -0.939 119.372 120.400 -0.148 0.000 2.519 170 K HA -0.155 4.165 4.320 0.001 0.000 0.196 170 K C 0.379 176.778 176.600 -0.336 0.000 1.041 170 K CA 1.027 57.140 56.287 -0.290 0.000 0.954 170 K CB -0.400 31.826 32.500 -0.455 0.000 0.774 170 K HN 0.349 nan 8.250 nan 0.000 0.480 171 Y N 1.075 121.401 120.300 0.043 0.000 2.557 171 Y HA 0.219 4.770 4.550 0.001 0.000 0.247 171 Y C 0.041 175.977 175.900 0.061 0.000 1.164 171 Y CA -0.570 57.555 58.100 0.043 0.000 1.218 171 Y CB 0.774 39.255 38.460 0.035 0.000 1.210 171 Y HN -0.124 nan 8.280 nan 0.000 0.529 172 T N 0.781 115.450 114.554 0.191 0.000 2.749 172 T HA 0.223 4.573 4.350 0.001 0.000 0.295 172 T C 1.194 175.996 174.700 0.171 0.000 0.936 172 T CA 0.470 62.689 62.100 0.198 0.000 1.060 172 T CB 0.948 69.956 68.868 0.232 0.000 0.904 172 T HN 0.438 nan 8.240 nan 0.000 0.500 173 T N 0.731 115.388 114.554 0.172 0.000 2.975 173 T HA 0.212 4.562 4.350 0.001 0.000 0.261 173 T C 0.566 175.372 174.700 0.178 0.000 0.984 173 T CA -0.491 61.695 62.100 0.143 0.000 0.911 173 T CB -0.081 68.850 68.868 0.104 0.000 1.127 173 T HN 0.314 nan 8.240 nan 0.000 0.514 174 L N 3.597 124.958 121.223 0.229 0.000 2.559 174 L HA 0.293 4.634 4.340 0.001 0.000 0.274 174 L C -0.076 177.036 176.870 0.403 0.000 1.205 174 L CA 0.318 55.321 54.840 0.270 0.000 0.907 174 L CB 0.207 42.375 42.059 0.182 0.000 1.153 174 L HN 0.180 nan 8.230 nan 0.000 0.490 175 Q N 4.105 124.094 119.800 0.314 0.000 2.260 175 Q HA 0.273 4.613 4.340 0.001 0.000 0.242 175 Q C -0.380 175.837 176.000 0.362 0.000 0.932 175 Q CA -0.312 55.656 55.803 0.273 0.000 0.891 175 Q CB 0.977 29.820 28.738 0.175 0.000 1.222 175 Q HN 0.633 nan 8.270 nan 0.000 0.453 176 E N 0.520 120.870 120.200 0.251 0.000 2.390 176 E HA 0.249 4.600 4.350 0.001 0.000 0.261 176 E C -0.334 176.412 176.600 0.243 0.000 1.076 176 E CA 0.169 56.728 56.400 0.265 0.000 0.905 176 E CB 0.840 30.585 29.700 0.075 0.000 0.984 176 E HN 0.360 nan 8.360 nan 0.000 0.427 177 T N -0.359 114.374 114.554 0.297 0.000 2.932 177 T HA 0.226 4.577 4.350 0.001 0.000 0.318 177 T C 0.015 174.889 174.700 0.291 0.000 1.265 177 T CA -0.538 61.710 62.100 0.247 0.000 1.036 177 T CB 1.373 70.386 68.868 0.243 0.000 1.209 177 T HN 0.535 nan 8.240 nan 0.000 0.484 178 T N -0.243 114.440 114.554 0.214 0.000 3.084 178 T HA 0.374 4.724 4.350 0.001 0.000 0.270 178 T C -0.200 174.608 174.700 0.180 0.000 1.008 178 T CA -0.245 61.991 62.100 0.227 0.000 0.900 178 T CB 0.111 69.066 68.868 0.146 0.000 1.084 178 T HN 0.468 nan 8.240 nan 0.000 0.538 179 D N 1.404 121.900 120.400 0.159 0.000 2.470 179 D HA 0.341 4.981 4.640 0.001 0.000 0.233 179 D C -0.648 175.741 176.300 0.148 0.000 1.372 179 D CA -0.429 53.651 54.000 0.135 0.000 0.994 179 D CB 1.670 42.547 40.800 0.127 0.000 1.377 179 D HN 0.646 nan 8.370 nan 0.000 0.586 180 R N 2.174 122.741 120.500 0.111 0.000 2.752 180 R HA 0.607 4.947 4.340 0.001 0.000 0.271 180 R C -0.943 175.359 176.300 0.003 0.000 1.026 180 R CA -0.903 55.269 56.100 0.119 0.000 0.901 180 R CB 0.834 31.206 30.300 0.120 0.000 1.243 180 R HN 0.150 nan 8.270 nan 0.000 0.463 181 I N 1.480 122.008 120.570 -0.070 0.000 2.472 181 I HA 0.227 4.398 4.170 0.001 0.000 0.290 181 I C -0.696 175.298 176.117 -0.205 0.000 1.016 181 I CA -0.962 60.186 61.300 -0.253 0.000 1.348 181 I CB 1.549 39.213 38.000 -0.559 0.000 1.417 181 I HN 0.438 nan 8.210 nan 0.000 0.521 182 L N 7.199 128.306 121.223 -0.193 0.000 2.372 182 L HA 0.701 5.041 4.340 0.001 0.000 0.273 182 L C -0.631 176.215 176.870 -0.041 0.000 0.989 182 L CA -0.065 54.705 54.840 -0.117 0.000 0.841 182 L CB 1.131 43.132 42.059 -0.096 0.000 1.225 182 L HN 0.614 nan 8.230 nan 0.000 0.414 183 A N 3.110 125.847 122.820 -0.138 0.000 2.371 183 A HA 0.901 5.221 4.320 0.001 0.000 0.311 183 A C -0.508 176.988 177.584 -0.147 0.000 1.068 183 A CA -0.269 51.674 52.037 -0.158 0.000 0.744 183 A CB 1.804 20.619 19.000 -0.308 0.000 1.239 183 A HN 0.654 nan 8.150 nan 0.000 0.435 184 T N 0.087 114.520 114.554 -0.201 0.000 2.739 184 T HA 0.511 4.862 4.350 0.001 0.000 0.303 184 T C -2.113 172.448 174.700 -0.231 0.000 1.389 184 T CA -0.569 61.410 62.100 -0.201 0.000 1.001 184 T CB 1.493 70.257 68.868 -0.172 0.000 1.436 184 T HN 0.540 nan 8.240 nan 0.000 0.500 185 D N 1.929 122.220 120.400 -0.182 0.000 2.349 185 D HA 0.406 5.046 4.640 0.001 0.000 0.232 185 D C -0.290 175.928 176.300 -0.136 0.000 1.071 185 D CA -0.147 53.759 54.000 -0.156 0.000 0.832 185 D CB 1.825 42.549 40.800 -0.127 0.000 1.086 185 D HN 0.310 nan 8.370 nan 0.000 0.504 186 V N 2.547 122.373 119.914 -0.147 0.000 2.397 186 V HA 0.093 4.214 4.120 0.001 0.000 0.262 186 V C 0.410 176.489 176.094 -0.025 0.000 1.047 186 V CA 0.206 62.444 62.300 -0.102 0.000 1.003 186 V CB 0.296 32.043 31.823 -0.126 0.000 1.037 186 V HN 0.407 nan 8.190 nan 0.000 0.480 187 S N 4.550 120.248 115.700 -0.003 0.000 2.566 187 S HA 0.793 5.263 4.470 0.001 0.000 0.324 187 S C 0.037 174.678 174.600 0.068 0.000 1.081 187 S CA -0.398 57.823 58.200 0.035 0.000 1.105 187 S CB 1.399 64.611 63.200 0.020 0.000 0.981 187 S HN 0.954 nan 8.310 nan 0.000 0.464 188 A N 4.059 126.957 122.820 0.132 0.000 2.422 188 A HA 0.840 5.161 4.320 0.001 0.000 0.302 188 A C -0.599 177.129 177.584 0.240 0.000 1.041 188 A CA -0.897 51.268 52.037 0.214 0.000 0.708 188 A CB 1.292 20.461 19.000 0.281 0.000 1.257 188 A HN 0.728 nan 8.150 nan 0.000 0.414 189 R N 0.974 121.609 120.500 0.225 0.000 2.532 189 R HA 0.523 4.864 4.340 0.001 0.000 0.297 189 R C -1.693 174.787 176.300 0.300 0.000 0.984 189 R CA -0.288 55.857 56.100 0.075 0.000 0.884 189 R CB 1.739 32.160 30.300 0.202 0.000 1.182 189 R HN 0.826 nan 8.270 nan 0.000 0.442 190 W N 1.556 122.905 121.300 0.081 0.000 2.736 190 W HA 0.600 5.260 4.660 0.000 0.000 0.335 190 W C -0.647 175.780 176.519 -0.152 0.000 1.059 190 W CA -1.336 56.006 57.345 -0.005 0.000 1.226 190 W CB 0.855 30.230 29.460 -0.142 0.000 1.416 190 W HN 0.261 nan 8.180 nan 0.000 0.505 191 R N 2.772 123.330 120.500 0.097 0.000 2.294 191 R HA 0.364 4.704 4.340 0.001 0.000 0.319 191 R C -1.230 175.038 176.300 -0.053 0.000 0.984 191 R CA -0.688 55.362 56.100 -0.083 0.000 0.861 191 R CB 0.607 30.917 30.300 0.017 0.000 1.104 191 R HN 0.658 nan 8.270 nan 0.000 0.451 192 Y N 2.564 122.938 120.300 0.124 0.000 2.309 192 Y HA 0.064 4.614 4.550 0.001 0.000 0.327 192 Y C 1.412 177.367 175.900 0.092 0.000 1.172 192 Y CA -0.302 57.886 58.100 0.147 0.000 1.280 192 Y CB 1.097 39.663 38.460 0.177 0.000 1.234 192 Y HN 0.652 nan 8.280 nan 0.000 0.512 193 N N -0.396 118.464 118.700 0.268 0.000 2.336 193 N HA 0.002 4.742 4.740 0.001 0.000 0.189 193 N C 0.019 175.620 175.510 0.152 0.000 1.113 193 N CA 0.284 53.440 53.050 0.177 0.000 0.858 193 N CB 0.619 39.195 38.487 0.148 0.000 0.970 193 N HN 0.530 nan 8.380 nan 0.000 0.471 194 T N -1.056 113.597 114.554 0.166 0.000 2.885 194 T HA 0.202 4.552 4.350 0.001 0.000 0.322 194 T C 0.254 175.003 174.700 0.081 0.000 1.387 194 T CA -0.594 61.566 62.100 0.099 0.000 1.041 194 T CB 1.892 70.790 68.868 0.051 0.000 1.287 194 T HN -0.205 nan 8.240 nan 0.000 0.491 195 V N 1.958 121.914 119.914 0.069 0.000 3.129 195 V HA 0.176 4.296 4.120 0.001 0.000 0.259 195 V C 0.847 176.926 176.094 -0.026 0.000 1.116 195 V CA 0.855 63.218 62.300 0.104 0.000 1.127 195 V CB -0.086 31.811 31.823 0.123 0.000 0.742 195 V HN 0.698 nan 8.190 nan 0.000 0.474 196 E N 1.410 121.559 120.200 -0.085 0.000 1.814 196 E HA 0.319 4.670 4.350 0.001 0.000 0.264 196 E C -0.729 175.685 176.600 -0.309 0.000 1.179 196 E CA 0.194 56.502 56.400 -0.152 0.000 0.972 196 E CB 0.833 30.486 29.700 -0.077 0.000 1.077 196 E HN 0.191 nan 8.360 nan 0.000 0.417 197 V N 1.615 121.154 119.914 -0.624 0.000 2.971 197 V HA 0.101 4.221 4.120 0.001 0.000 0.309 197 V C -0.075 175.504 176.094 -0.858 0.000 1.130 197 V CA -1.049 60.759 62.300 -0.821 0.000 0.964 197 V CB 2.603 33.657 31.823 -1.281 0.000 1.029 197 V HN 0.364 nan 8.190 nan 0.000 0.427 198 D N 2.449 122.583 120.400 -0.444 0.000 2.619 198 D HA 0.183 4.823 4.640 0.001 0.000 0.224 198 D C 0.967 177.180 176.300 -0.144 0.000 1.133 198 D CA -0.129 53.745 54.000 -0.211 0.000 1.017 198 D CB 0.065 40.822 40.800 -0.071 0.000 1.077 198 D HN 0.359 nan 8.370 nan 0.000 0.503 199 F N 1.053 120.999 119.950 -0.008 0.000 2.082 199 F HA -0.270 4.257 4.527 0.000 0.000 0.298 199 F C 2.066 177.969 175.800 0.171 0.000 1.091 199 F CA 1.338 59.371 58.000 0.055 0.000 1.230 199 F CB -0.434 38.590 39.000 0.040 0.000 0.983 199 F HN 0.263 nan 8.300 nan 0.000 0.485 200 D N -0.221 120.372 120.400 0.322 0.000 2.117 200 D HA -0.113 4.527 4.640 0.001 0.000 0.197 200 D C 2.333 178.794 176.300 0.270 0.000 0.987 200 D CA 1.446 55.616 54.000 0.284 0.000 0.829 200 D CB -0.706 40.216 40.800 0.204 0.000 0.961 200 D HN 0.238 nan 8.370 nan 0.000 0.460 201 A N 0.380 123.309 122.820 0.183 0.000 1.902 201 A HA -0.138 4.183 4.320 0.001 0.000 0.217 201 A C 2.462 180.138 177.584 0.152 0.000 1.181 201 A CA 1.346 53.469 52.037 0.145 0.000 0.623 201 A CB -0.736 18.321 19.000 0.095 0.000 0.818 201 A HN 0.153 nan 8.150 nan 0.000 0.443 202 V N -1.357 118.645 119.914 0.148 0.000 2.358 202 V HA -0.272 3.849 4.120 0.001 0.000 0.246 202 V C 2.350 178.492 176.094 0.081 0.000 1.047 202 V CA 1.987 64.313 62.300 0.044 0.000 1.035 202 V CB -1.149 30.711 31.823 0.062 0.000 0.658 202 V HN 0.713 nan 8.190 nan 0.000 0.452 203 Y N 1.676 122.111 120.300 0.225 0.000 2.128 203 Y HA -0.254 4.296 4.550 0.001 0.000 0.284 203 Y C 2.418 178.397 175.900 0.131 0.000 1.154 203 Y CA 1.782 60.066 58.100 0.307 0.000 1.149 203 Y CB -0.538 38.150 38.460 0.379 0.000 0.976 203 Y HN 0.141 nan 8.280 nan 0.000 0.505 204 A N -0.723 122.212 122.820 0.192 0.000 1.883 204 A HA -0.240 4.081 4.320 0.001 0.000 0.217 204 A C 2.498 180.040 177.584 -0.070 0.000 1.186 204 A CA 2.131 54.200 52.037 0.053 0.000 0.624 204 A CB -1.531 17.545 19.000 0.126 0.000 0.822 204 A HN 0.549 nan 8.150 nan 0.000 0.444 205 S N -0.733 114.950 115.700 -0.029 0.000 2.343 205 S HA -0.145 4.325 4.470 0.001 0.000 0.219 205 S C 1.945 176.469 174.600 -0.127 0.000 1.033 205 S CA 1.744 59.938 58.200 -0.011 0.000 1.014 205 S CB -0.643 62.658 63.200 0.167 0.000 0.915 205 S HN 0.314 nan 8.310 nan 0.000 0.435 206 V N 2.855 122.576 119.914 -0.323 0.000 2.282 206 V HA -0.226 3.894 4.120 0.001 0.000 0.249 206 V C 2.734 178.578 176.094 -0.416 0.000 1.057 206 V CA 2.473 64.457 62.300 -0.528 0.000 1.032 206 V CB -0.901 30.233 31.823 -1.147 0.000 0.645 206 V HN 0.546 nan 8.190 nan 0.000 0.447 207 R N 0.257 120.500 120.500 -0.428 0.000 2.083 207 R HA -0.171 4.169 4.340 0.001 0.000 0.237 207 R C 2.339 178.524 176.300 -0.191 0.000 1.137 207 R CA 2.102 58.009 56.100 -0.322 0.000 0.951 207 R CB -0.893 29.165 30.300 -0.404 0.000 0.851 207 R HN 0.525 nan 8.270 nan 0.000 0.434 208 G N 0.963 109.669 108.800 -0.157 0.000 2.422 208 G HA2 -0.214 3.746 3.960 0.001 0.000 0.218 208 G HA3 -0.214 3.746 3.960 0.001 0.000 0.218 208 G C 1.492 176.347 174.900 -0.076 0.000 1.146 208 G CA 0.817 45.863 45.100 -0.091 0.000 0.769 208 G HN 0.268 nan 8.290 nan 0.000 0.547 209 L N -0.224 120.940 121.223 -0.098 0.000 2.072 209 L HA 0.065 4.406 4.340 0.001 0.000 0.205 209 L C 2.890 179.718 176.870 -0.071 0.000 1.079 209 L CA 0.387 55.179 54.840 -0.081 0.000 0.752 209 L CB -0.457 41.546 42.059 -0.093 0.000 0.906 209 L HN 0.161 nan 8.230 nan 0.000 0.436 210 L N -0.736 120.427 121.223 -0.100 0.000 2.012 210 L HA -0.254 4.086 4.340 0.001 0.000 0.210 210 L C 2.606 179.481 176.870 0.007 0.000 1.073 210 L CA 0.925 55.730 54.840 -0.058 0.000 0.748 210 L CB -0.528 41.479 42.059 -0.087 0.000 0.891 210 L HN 0.225 nan 8.230 nan 0.000 0.431 211 L N 0.208 121.423 121.223 -0.014 0.000 2.046 211 L HA -0.231 4.109 4.340 0.001 0.000 0.208 211 L C 2.608 179.526 176.870 0.081 0.000 1.077 211 L CA 1.759 56.620 54.840 0.034 0.000 0.747 211 L CB -0.791 41.260 42.059 -0.013 0.000 0.896 211 L HN 0.211 nan 8.230 nan 0.000 0.432 212 K N -0.900 119.516 120.400 0.026 0.000 2.026 212 K HA -0.165 4.155 4.320 0.001 0.000 0.208 212 K C 2.011 178.622 176.600 0.019 0.000 1.048 212 K CA 1.406 57.703 56.287 0.016 0.000 0.929 212 K CB -0.143 32.351 32.500 -0.010 0.000 0.713 212 K HN 0.286 nan 8.250 nan 0.000 0.439 213 A N 0.635 123.466 122.820 0.019 0.000 1.933 213 A HA -0.156 4.164 4.320 0.001 0.000 0.218 213 A C 1.996 179.597 177.584 0.029 0.000 1.175 213 A CA 1.335 53.379 52.037 0.011 0.000 0.628 213 A CB -0.778 18.223 19.000 0.002 0.000 0.814 213 A HN 0.547 nan 8.150 nan 0.000 0.444 214 F N 0.910 120.830 119.950 -0.050 0.000 2.113 214 F HA -0.006 4.522 4.527 0.001 0.000 0.297 214 F C 2.485 178.254 175.800 -0.051 0.000 1.103 214 F CA 1.226 59.194 58.000 -0.053 0.000 1.248 214 F CB -0.482 38.481 39.000 -0.061 0.000 0.999 214 F HN 0.240 nan 8.300 nan 0.000 0.475 215 A N 0.010 122.811 122.820 -0.031 0.000 1.873 215 A HA -0.171 4.149 4.320 0.001 0.000 0.215 215 A C 2.098 179.597 177.584 -0.142 0.000 1.186 215 A CA 1.873 53.845 52.037 -0.107 0.000 0.616 215 A CB -0.873 18.147 19.000 0.033 0.000 0.823 215 A HN 0.539 nan 8.150 nan 0.000 0.442 216 E N -0.617 119.535 120.200 -0.081 0.000 2.299 216 E HA 0.008 4.359 4.350 0.001 0.000 0.193 216 E C -0.137 176.432 176.600 -0.052 0.000 0.998 216 E CA 0.407 56.775 56.400 -0.054 0.000 0.851 216 E CB 0.024 29.709 29.700 -0.026 0.000 0.795 216 E HN 0.416 nan 8.360 nan 0.000 0.492 217 T N 0.968 115.470 114.554 -0.087 0.000 2.752 217 T HA 0.001 4.352 4.350 0.001 0.000 0.295 217 T C -0.359 174.294 174.700 -0.079 0.000 0.923 217 T CA -0.055 62.010 62.100 -0.059 0.000 1.112 217 T CB 0.204 69.032 68.868 -0.067 0.000 0.884 217 T HN 0.130 nan 8.240 nan 0.000 0.525 218 H N 3.079 122.106 119.070 -0.070 0.000 3.160 218 H HA 0.267 4.823 4.556 0.001 0.000 0.257 218 H C 0.547 175.845 175.328 -0.051 0.000 1.140 218 H CA 0.052 56.064 56.048 -0.061 0.000 1.492 218 H CB -0.012 29.734 29.762 -0.026 0.000 1.529 218 H HN 0.496 nan 8.280 nan 0.000 0.490 219 S N 4.652 120.119 115.700 -0.389 0.000 2.510 219 S HA 0.083 4.554 4.470 0.001 0.000 0.279 219 S C 1.114 175.598 174.600 -0.194 0.000 1.284 219 S CA -0.567 57.485 58.200 -0.247 0.000 1.059 219 S CB 0.160 63.214 63.200 -0.243 0.000 0.901 219 S HN 0.802 nan 8.310 nan 0.000 0.491 220 L N 3.737 124.922 121.223 -0.062 0.000 2.664 220 L HA 0.494 4.834 4.340 0.001 0.000 0.233 220 L C 0.572 177.479 176.870 0.060 0.000 1.113 220 L CA 0.015 54.838 54.840 -0.029 0.000 0.896 220 L CB 0.146 42.196 42.059 -0.014 0.000 1.163 220 L HN 0.759 nan 8.230 nan 0.000 0.497 221 A N -0.671 122.180 122.820 0.052 0.000 2.586 221 A HA 0.241 4.561 4.320 0.001 0.000 0.296 221 A C 0.037 177.615 177.584 -0.011 0.000 1.040 221 A CA -0.609 51.476 52.037 0.081 0.000 0.701 221 A CB 0.498 19.603 19.000 0.175 0.000 1.277 221 A HN -0.026 nan 8.150 nan 0.000 0.413 222 L N 0.471 121.649 121.223 -0.074 0.000 2.129 222 L HA -0.258 4.082 4.340 0.001 0.000 0.212 222 L C 2.454 179.325 176.870 0.002 0.000 1.087 222 L CA 2.245 57.057 54.840 -0.046 0.000 0.757 222 L CB -0.127 41.881 42.059 -0.086 0.000 0.896 222 L HN 1.044 nan 8.230 nan 0.000 0.434 223 Q N -0.617 119.186 119.800 0.005 0.000 2.061 223 Q HA -0.307 4.034 4.340 0.001 0.000 0.204 223 Q C 2.099 178.141 176.000 0.070 0.000 0.984 223 Q CA 2.166 57.991 55.803 0.036 0.000 0.846 223 Q CB -0.313 28.445 28.738 0.033 0.000 0.902 223 Q HN 0.505 nan 8.270 nan 0.000 0.421 224 Q N -0.299 119.536 119.800 0.058 0.000 2.061 224 Q HA -0.190 4.150 4.340 0.001 0.000 0.204 224 Q C 1.767 177.830 176.000 0.104 0.000 0.984 224 Q CA 1.947 57.798 55.803 0.079 0.000 0.846 224 Q CB -0.102 28.663 28.738 0.046 0.000 0.902 224 Q HN 0.402 nan 8.270 nan 0.000 0.421 225 T N 1.517 116.101 114.554 0.051 0.000 2.684 225 T HA -0.223 4.127 4.350 0.001 0.000 0.267 225 T C 1.723 176.472 174.700 0.082 0.000 1.036 225 T CA 1.754 63.877 62.100 0.039 0.000 1.148 225 T CB -0.287 68.584 68.868 0.006 0.000 0.863 225 T HN 0.403 nan 8.240 nan 0.000 0.436 226 M N -0.207 119.448 119.600 0.093 0.000 2.159 226 M HA -0.139 4.341 4.480 0.001 0.000 0.263 226 M C 2.130 178.481 176.300 0.085 0.000 1.063 226 M CA 1.620 56.970 55.300 0.083 0.000 1.110 226 M CB -0.246 32.396 32.600 0.070 0.000 1.374 226 M HN 0.321 nan 8.290 nan 0.000 0.411 227 Y N 1.351 121.655 120.300 0.007 0.000 2.145 227 Y HA -0.224 4.326 4.550 0.001 0.000 0.286 227 Y C 2.173 178.075 175.900 0.003 0.000 1.145 227 Y CA 1.940 60.042 58.100 0.004 0.000 1.148 227 Y CB -0.200 38.263 38.460 0.004 0.000 0.981 227 Y HN 0.282 nan 8.280 nan 0.000 0.507 228 E N -0.040 120.173 120.200 0.023 0.000 2.110 228 E HA -0.223 4.128 4.350 0.001 0.000 0.193 228 E C 2.254 178.797 176.600 -0.095 0.000 0.988 228 E CA 1.556 57.925 56.400 -0.052 0.000 0.804 228 E CB -0.448 29.269 29.700 0.027 0.000 0.745 228 E HN 0.601 nan 8.360 nan 0.000 0.458 229 M N -0.072 119.499 119.600 -0.049 0.000 2.067 229 M HA -0.103 4.377 4.480 0.001 0.000 0.260 229 M C 2.363 178.602 176.300 -0.102 0.000 1.069 229 M CA 1.962 57.234 55.300 -0.047 0.000 1.117 229 M CB -0.560 32.042 32.600 0.004 0.000 1.334 229 M HN 0.154 nan 8.290 nan 0.000 0.407 230 G N -0.632 108.091 108.800 -0.129 0.000 2.422 230 G HA2 -0.202 3.758 3.960 0.001 0.000 0.218 230 G HA3 -0.202 3.758 3.960 0.001 0.000 0.218 230 G C 1.581 176.353 174.900 -0.214 0.000 1.140 230 G CA 0.630 45.639 45.100 -0.152 0.000 0.775 230 G HN 0.366 nan 8.290 nan 0.000 0.545 231 R N 0.371 120.675 120.500 -0.326 0.000 2.066 231 R HA 0.034 4.374 4.340 0.001 0.000 0.232 231 R C 2.905 179.104 176.300 -0.167 0.000 1.131 231 R CA 1.375 57.286 56.100 -0.315 0.000 0.955 231 R CB -0.351 29.702 30.300 -0.411 0.000 0.851 231 R HN 0.271 nan 8.270 nan 0.000 0.432 232 A N 0.182 122.921 122.820 -0.136 0.000 1.940 232 A HA -0.120 4.200 4.320 0.001 0.000 0.219 232 A C 2.241 179.774 177.584 -0.085 0.000 1.176 232 A CA 1.602 53.583 52.037 -0.094 0.000 0.631 232 A CB -0.526 18.427 19.000 -0.079 0.000 0.814 232 A HN 0.236 nan 8.150 nan 0.000 0.446 233 V N 0.193 120.048 119.914 -0.099 0.000 2.261 233 V HA -0.265 3.855 4.120 0.001 0.000 0.246 233 V C 2.429 178.507 176.094 -0.027 0.000 1.047 233 V CA 2.107 64.356 62.300 -0.085 0.000 1.015 233 V CB -0.624 31.090 31.823 -0.182 0.000 0.642 233 V HN 0.588 nan 8.190 nan 0.000 0.446 234 I N -0.257 120.282 120.570 -0.052 0.000 2.252 234 I HA -0.223 3.948 4.170 0.001 0.000 0.245 234 I C 2.488 178.593 176.117 -0.020 0.000 1.102 234 I CA 1.552 62.841 61.300 -0.018 0.000 1.385 234 I CB -0.456 37.526 38.000 -0.032 0.000 1.064 234 I HN 0.382 nan 8.210 nan 0.000 0.414 235 E N 0.183 120.354 120.200 -0.049 0.000 2.204 235 E HA -0.154 4.196 4.350 0.001 0.000 0.194 235 E C 1.969 178.524 176.600 -0.075 0.000 0.989 235 E CA 1.513 57.882 56.400 -0.052 0.000 0.824 235 E CB -0.011 29.654 29.700 -0.057 0.000 0.756 235 E HN 0.468 nan 8.360 nan 0.000 0.477 236 T N -0.814 113.679 114.554 -0.102 0.000 3.009 236 T HA 0.003 4.353 4.350 0.001 0.000 0.258 236 T C -0.013 174.440 174.700 -0.411 0.000 1.063 236 T CA 0.593 62.553 62.100 -0.234 0.000 1.139 236 T CB 0.053 68.768 68.868 -0.256 0.000 0.890 236 T HN 0.116 nan 8.240 nan 0.000 0.471 237 H N 0.565 119.608 119.070 -0.045 0.000 2.685 237 H HA 0.305 4.862 4.556 0.001 0.000 0.307 237 H C -2.028 173.312 175.328 0.021 0.000 1.017 237 H CA -1.969 54.072 56.048 -0.011 0.000 1.237 237 H CB 1.638 31.393 29.762 -0.010 0.000 1.409 237 H HN -0.040 nan 8.280 nan 0.000 0.488 238 P HA -0.197 nan 4.420 nan 0.000 0.219 238 P C 1.337 178.713 177.300 0.126 0.000 1.146 238 P CA 1.004 64.153 63.100 0.082 0.000 0.808 238 P CB 0.464 32.192 31.700 0.046 0.000 0.779 239 E N -0.596 119.710 120.200 0.177 0.000 2.418 239 E HA -0.073 4.278 4.350 0.001 0.000 0.197 239 E C 0.352 177.138 176.600 0.309 0.000 1.026 239 E CA 0.619 57.151 56.400 0.221 0.000 0.862 239 E CB -0.515 29.311 29.700 0.210 0.000 0.799 239 E HN 0.232 nan 8.360 nan 0.000 0.518 240 I N 2.391 123.115 120.570 0.257 0.000 2.353 240 I HA 0.068 4.239 4.170 0.001 0.000 0.293 240 I C 0.708 176.913 176.117 0.146 0.000 0.992 240 I CA -0.254 61.162 61.300 0.194 0.000 1.268 240 I CB 1.631 39.698 38.000 0.112 0.000 1.387 240 I HN -0.263 nan 8.210 nan 0.000 0.478 241 D N 3.534 124.021 120.400 0.145 0.000 2.355 241 D HA 0.076 4.717 4.640 0.001 0.000 0.206 241 D C -0.056 176.319 176.300 0.125 0.000 1.010 241 D CA 0.685 54.764 54.000 0.132 0.000 0.875 241 D CB 0.518 41.405 40.800 0.145 0.000 0.966 241 D HN 0.732 nan 8.370 nan 0.000 0.512 242 E N -0.760 119.528 120.200 0.146 0.000 2.388 242 E HA 0.352 4.702 4.350 0.001 0.000 0.281 242 E C -1.365 175.335 176.600 0.167 0.000 1.046 242 E CA -0.794 55.681 56.400 0.125 0.000 0.825 242 E CB 1.354 31.126 29.700 0.120 0.000 1.243 242 E HN -0.060 nan 8.360 nan 0.000 0.438 243 I N 1.027 121.654 120.570 0.095 0.000 2.534 243 I HA 0.425 4.596 4.170 0.001 0.000 0.288 243 I C -1.553 174.570 176.117 0.010 0.000 1.077 243 I CA -0.723 60.661 61.300 0.141 0.000 1.051 243 I CB 1.388 39.467 38.000 0.130 0.000 1.234 243 I HN 0.497 nan 8.210 nan 0.000 0.425 244 K N 8.143 128.516 120.400 -0.045 0.000 2.159 244 K HA 0.658 4.979 4.320 0.001 0.000 0.266 244 K C -1.113 175.466 176.600 -0.034 0.000 0.975 244 K CA -0.633 55.553 56.287 -0.169 0.000 0.865 244 K CB 2.185 34.388 32.500 -0.495 0.000 1.087 244 K HN 0.569 nan 8.250 nan 0.000 0.446 245 M N 0.831 120.412 119.600 -0.032 0.000 2.591 245 M HA 0.255 4.735 4.480 0.001 0.000 0.306 245 M C -0.746 175.549 176.300 -0.007 0.000 1.190 245 M CA -0.691 54.612 55.300 0.006 0.000 0.889 245 M CB 2.495 35.106 32.600 0.018 0.000 1.728 245 M HN 0.433 nan 8.290 nan 0.000 0.458 246 S N 3.223 118.926 115.700 0.004 0.000 2.774 246 S HA 0.653 5.123 4.470 0.001 0.000 0.297 246 S C -1.509 173.093 174.600 0.002 0.000 1.143 246 S CA -0.650 57.554 58.200 0.006 0.000 1.090 246 S CB 0.382 63.592 63.200 0.015 0.000 1.019 246 S HN 0.652 nan 8.310 nan 0.000 0.482 247 L N 7.034 128.257 121.223 -0.000 0.000 2.316 247 L HA 0.546 4.886 4.340 0.001 0.000 0.280 247 L C -2.217 174.646 176.870 -0.011 0.000 1.006 247 L CA -2.098 52.730 54.840 -0.020 0.000 0.836 247 L CB 2.054 44.100 42.059 -0.022 0.000 1.221 247 L HN 0.443 nan 8.230 nan 0.000 0.418 248 P HA 0.071 nan 4.420 nan 0.000 0.278 248 P C -0.987 176.272 177.300 -0.069 0.000 1.238 248 P CA -0.509 62.606 63.100 0.027 0.000 0.794 248 P CB 1.215 32.859 31.700 -0.094 0.000 0.955 249 N N 2.420 121.063 118.700 -0.095 0.000 2.678 249 N HA 0.066 4.807 4.740 0.001 0.000 0.231 249 N C -0.383 174.846 175.510 -0.469 0.000 1.038 249 N CA -0.232 52.638 53.050 -0.300 0.000 0.932 249 N CB -0.083 38.182 38.487 -0.369 0.000 1.176 249 N HN 0.132 nan 8.380 nan 0.000 0.511 250 K N 3.086 123.312 120.400 -0.291 0.000 2.166 250 K HA 0.047 4.367 4.320 0.001 0.000 0.273 250 K C -0.444 176.040 176.600 -0.193 0.000 1.095 250 K CA -0.321 55.846 56.287 -0.201 0.000 0.985 250 K CB -0.237 32.203 32.500 -0.099 0.000 1.172 250 K HN 0.548 nan 8.250 nan 0.000 0.401 251 H N 1.605 120.601 119.070 -0.124 0.000 3.034 251 H HA -0.018 4.538 4.556 0.001 0.000 0.324 251 H C -0.412 174.657 175.328 -0.431 0.000 1.015 251 H CA 0.557 56.386 56.048 -0.364 0.000 1.429 251 H CB 0.191 29.555 29.762 -0.664 0.000 1.429 251 H HN 0.363 nan 8.280 nan 0.000 0.585 252 H N 3.144 121.987 119.070 -0.378 0.000 2.792 252 H HA 0.198 4.755 4.556 0.001 0.000 0.298 252 H C -0.857 174.458 175.328 -0.022 0.000 1.042 252 H CA -0.662 55.285 56.048 -0.168 0.000 1.300 252 H CB -0.104 29.544 29.762 -0.190 0.000 1.431 252 H HN 0.459 nan 8.280 nan 0.000 0.496 253 F N 2.630 122.743 119.950 0.273 0.000 2.438 253 F HA 0.095 4.622 4.527 0.000 0.000 0.356 253 F C 0.465 176.447 175.800 0.302 0.000 1.099 253 F CA -0.810 57.369 58.000 0.298 0.000 1.185 253 F CB 0.515 39.665 39.000 0.250 0.000 1.115 253 F HN 0.354 nan 8.300 nan 0.000 0.526 254 L N 5.605 127.032 121.223 0.340 0.000 2.530 254 L HA 0.205 4.545 4.340 0.001 0.000 0.273 254 L C -0.311 176.575 176.870 0.027 0.000 1.141 254 L CA 0.130 54.912 54.840 -0.097 0.000 0.905 254 L CB -0.064 41.931 42.059 -0.107 0.000 1.202 254 L HN 0.342 nan 8.230 nan 0.000 0.473 255 V N 4.529 124.437 119.914 -0.010 0.000 2.585 255 V HA 0.010 4.131 4.120 0.001 0.000 0.296 255 V C 0.298 176.384 176.094 -0.013 0.000 1.035 255 V CA -0.357 61.970 62.300 0.045 0.000 1.084 255 V CB 0.886 32.754 31.823 0.075 0.000 0.953 255 V HN 0.800 nan 8.190 nan 0.000 0.483 256 D N 4.529 124.912 120.400 -0.029 0.000 2.352 256 D HA 0.201 4.841 4.640 0.001 0.000 0.245 256 D C 0.548 176.741 176.300 -0.178 0.000 1.224 256 D CA 0.074 54.020 54.000 -0.090 0.000 0.879 256 D CB 0.577 41.316 40.800 -0.102 0.000 1.057 256 D HN 0.465 nan 8.370 nan 0.000 0.491 257 L N 2.973 124.117 121.223 -0.132 0.000 2.640 257 L HA 0.120 4.460 4.340 0.001 0.000 0.230 257 L C 2.000 178.750 176.870 -0.199 0.000 1.123 257 L CA -0.134 54.625 54.840 -0.135 0.000 0.900 257 L CB -0.035 42.073 42.059 0.082 0.000 1.146 257 L HN 0.428 nan 8.230 nan 0.000 0.484 258 Q N 0.734 120.418 119.800 -0.193 0.000 2.170 258 Q HA -0.164 4.176 4.340 0.001 0.000 0.203 258 Q C -0.554 175.333 176.000 -0.189 0.000 0.976 258 Q CA 1.347 57.067 55.803 -0.138 0.000 0.858 258 Q CB -0.870 27.807 28.738 -0.101 0.000 0.907 258 Q HN 0.432 nan 8.270 nan 0.000 0.433 259 P HA -0.135 nan 4.420 nan 0.000 0.228 259 P C 0.076 177.265 177.300 -0.185 0.000 1.151 259 P CA 1.154 64.039 63.100 -0.358 0.000 0.770 259 P CB -0.036 31.329 31.700 -0.558 0.000 0.786 260 F N -2.575 117.372 119.950 -0.006 0.000 2.653 260 F HA 0.380 4.907 4.527 0.001 0.000 0.304 260 F C 1.494 177.292 175.800 -0.003 0.000 1.092 260 F CA -0.171 57.825 58.000 -0.006 0.000 1.279 260 F CB 0.049 39.045 39.000 -0.007 0.000 1.044 260 F HN -0.092 nan 8.300 nan 0.000 0.564 261 G N 1.436 110.301 108.800 0.107 0.000 2.160 261 G HA2 -0.244 3.717 3.960 0.001 0.000 0.244 261 G HA3 -0.244 3.717 3.960 0.001 0.000 0.244 261 G C -0.303 174.634 174.900 0.063 0.000 1.022 261 G CA -0.258 44.882 45.100 0.067 0.000 0.741 261 G HN 0.433 nan 8.290 nan 0.000 0.508 262 Q N 0.042 119.881 119.800 0.065 0.000 2.433 262 Q HA 0.558 4.898 4.340 0.001 0.000 0.279 262 Q C -0.629 175.385 176.000 0.023 0.000 1.105 262 Q CA -0.864 54.972 55.803 0.056 0.000 0.815 262 Q CB 1.947 30.741 28.738 0.093 0.000 1.403 262 Q HN 0.414 nan 8.270 nan 0.000 0.435 263 D N 0.126 120.538 120.400 0.019 0.000 2.437 263 D HA 0.235 4.876 4.640 0.001 0.000 0.259 263 D C -0.592 175.710 176.300 0.003 0.000 1.118 263 D CA -0.589 53.414 54.000 0.005 0.000 1.017 263 D CB 0.857 41.662 40.800 0.009 0.000 1.120 263 D HN 0.369 nan 8.370 nan 0.000 0.541 264 N N 0.108 118.800 118.700 -0.013 0.000 2.707 264 N HA 0.217 4.957 4.740 0.001 0.000 0.249 264 N C -2.671 172.816 175.510 -0.038 0.000 1.299 264 N CA -1.453 51.575 53.050 -0.036 0.000 0.769 264 N CB 1.277 39.720 38.487 -0.074 0.000 1.236 264 N HN 0.155 nan 8.380 nan 0.000 0.524 265 P HA 0.171 nan 4.420 nan 0.000 0.231 265 P C -0.784 176.540 177.300 0.041 0.000 1.756 265 P CA 0.036 63.148 63.100 0.020 0.000 0.990 265 P CB -0.537 31.182 31.700 0.032 0.000 1.973 266 N N 1.110 119.815 118.700 0.007 0.000 2.740 266 N HA -0.154 4.586 4.740 0.001 0.000 0.248 266 N C 0.440 176.077 175.510 0.212 0.000 1.062 266 N CA 0.954 54.062 53.050 0.095 0.000 0.704 266 N CB -1.119 37.506 38.487 0.230 0.000 0.968 266 N HN 0.568 nan 8.380 nan 0.000 0.547 267 E N -0.842 119.364 120.200 0.011 0.000 2.354 267 E HA 0.120 4.470 4.350 0.001 0.000 0.203 267 E C 0.178 176.869 176.600 0.152 0.000 0.841 267 E CA 0.252 56.755 56.400 0.172 0.000 1.046 267 E CB 0.662 30.422 29.700 0.099 0.000 1.040 267 E HN 0.050 nan 8.360 nan 0.000 0.504 268 V N 2.883 122.714 119.914 -0.138 0.000 2.350 268 V HA 0.306 4.426 4.120 0.001 0.000 0.276 268 V C -0.824 175.136 176.094 -0.223 0.000 1.028 268 V CA -0.245 62.033 62.300 -0.037 0.000 0.860 268 V CB 0.026 31.849 31.823 -0.001 0.000 0.990 268 V HN 0.029 nan 8.190 nan 0.000 0.453 269 F N 3.408 123.458 119.950 0.168 0.000 2.579 269 F HA 0.544 5.071 4.527 0.000 0.000 0.324 269 F C -0.421 175.525 175.800 0.244 0.000 1.058 269 F CA -1.158 56.968 58.000 0.210 0.000 0.944 269 F CB 1.794 40.924 39.000 0.215 0.000 1.245 269 F HN 0.492 nan 8.300 nan 0.000 0.477 270 Y N 1.373 121.869 120.300 0.326 0.000 2.328 270 Y HA 0.734 5.284 4.550 0.001 0.000 0.333 270 Y C -0.822 175.155 175.900 0.130 0.000 0.958 270 Y CA -1.160 57.065 58.100 0.208 0.000 1.167 270 Y CB 1.009 39.596 38.460 0.212 0.000 1.151 270 Y HN 0.732 nan 8.280 nan 0.000 0.470 271 A N 5.796 128.424 122.820 -0.320 0.000 2.415 271 A HA 0.663 4.983 4.320 0.001 0.000 0.309 271 A C 0.100 177.281 177.584 -0.672 0.000 1.356 271 A CA -0.070 51.543 52.037 -0.706 0.000 0.998 271 A CB -0.748 17.849 19.000 -0.673 0.000 1.145 271 A HN 0.979 nan 8.150 nan 0.000 0.545 272 A N 2.521 124.898 122.820 -0.738 0.000 2.371 272 A HA 0.453 4.774 4.320 0.001 0.000 0.257 272 A C 0.562 178.078 177.584 -0.114 0.000 1.089 272 A CA -0.312 51.468 52.037 -0.428 0.000 0.794 272 A CB 0.222 19.174 19.000 -0.080 0.000 1.029 272 A HN 0.753 nan 8.150 nan 0.000 0.488 273 D N 0.618 121.023 120.400 0.008 0.000 2.154 273 D HA 0.064 4.704 4.640 0.001 0.000 0.211 273 D C 0.532 176.917 176.300 0.141 0.000 0.977 273 D CA 1.299 55.324 54.000 0.041 0.000 0.869 273 D CB 0.078 40.916 40.800 0.063 0.000 1.022 273 D HN 0.605 nan 8.370 nan 0.000 0.461 274 R N 0.341 120.951 120.500 0.183 0.000 2.771 274 R HA 0.463 4.804 4.340 0.001 0.000 0.274 274 R C -2.159 174.247 176.300 0.176 0.000 0.987 274 R CA -1.298 54.949 56.100 0.244 0.000 0.908 274 R CB 2.127 32.550 30.300 0.204 0.000 1.213 274 R HN 0.074 nan 8.270 nan 0.000 0.468 275 P HA 0.253 nan 4.420 nan 0.000 0.289 275 P C -1.466 175.993 177.300 0.265 0.000 1.299 275 P CA -0.247 62.915 63.100 0.103 0.000 0.766 275 P CB 0.495 32.187 31.700 -0.013 0.000 1.226 276 Y N -4.179 116.202 120.300 0.135 0.000 2.544 276 Y HA 0.628 5.179 4.550 0.001 0.000 0.342 276 Y C -0.063 175.918 175.900 0.136 0.000 1.062 276 Y CA -1.487 56.721 58.100 0.181 0.000 1.023 276 Y CB 0.504 38.991 38.460 0.044 0.000 1.308 276 Y HN 0.539 nan 8.280 nan 0.000 0.457 277 G N 1.850 110.824 108.800 0.291 0.000 2.483 277 G HA2 0.415 4.375 3.960 0.001 0.000 0.248 277 G HA3 0.415 4.375 3.960 0.001 0.000 0.248 277 G C -1.623 173.332 174.900 0.093 0.000 1.248 277 G CA -0.465 44.698 45.100 0.105 0.000 0.838 277 G HN 0.761 nan 8.290 nan 0.000 0.566 278 L N 2.865 124.102 121.223 0.024 0.000 2.388 278 L HA 0.552 4.892 4.340 0.001 0.000 0.267 278 L C -1.099 175.778 176.870 0.011 0.000 0.995 278 L CA -0.728 54.146 54.840 0.057 0.000 0.864 278 L CB 1.346 43.432 42.059 0.044 0.000 1.216 278 L HN 0.302 nan 8.230 nan 0.000 0.430 279 I N 4.316 124.889 120.570 0.004 0.000 2.339 279 I HA 0.451 4.621 4.170 0.001 0.000 0.290 279 I C -0.180 175.938 176.117 0.001 0.000 0.994 279 I CA -0.065 61.230 61.300 -0.008 0.000 1.191 279 I CB 1.438 39.423 38.000 -0.025 0.000 1.343 279 I HN 0.562 nan 8.210 nan 0.000 0.458 280 E N 5.188 125.388 120.200 -0.001 0.000 2.317 280 E HA 0.932 5.282 4.350 0.001 0.000 0.270 280 E C -1.188 175.405 176.600 -0.012 0.000 0.885 280 E CA -1.262 55.134 56.400 -0.007 0.000 0.760 280 E CB 2.725 32.418 29.700 -0.012 0.000 1.227 280 E HN 0.591 nan 8.360 nan 0.000 0.434 281 A N 1.147 123.954 122.820 -0.021 0.000 2.597 281 A HA 0.585 4.905 4.320 0.001 0.000 0.292 281 A C -1.236 176.320 177.584 -0.048 0.000 1.057 281 A CA -0.792 51.233 52.037 -0.020 0.000 0.674 281 A CB 1.845 20.862 19.000 0.027 0.000 1.278 281 A HN 0.396 nan 8.150 nan 0.000 0.416 282 T N 1.398 115.918 114.554 -0.056 0.000 2.770 282 T HA 0.580 4.930 4.350 0.001 0.000 0.283 282 T C -0.717 173.973 174.700 -0.017 0.000 0.988 282 T CA 0.014 62.060 62.100 -0.090 0.000 0.957 282 T CB 0.421 69.197 68.868 -0.154 0.000 0.930 282 T HN 0.394 nan 8.240 nan 0.000 0.443 283 I N 4.532 125.090 120.570 -0.019 0.000 2.339 283 I HA 0.347 4.517 4.170 0.001 0.000 0.290 283 I C 0.274 176.385 176.117 -0.009 0.000 0.994 283 I CA -0.291 61.002 61.300 -0.010 0.000 1.191 283 I CB 1.337 39.275 38.000 -0.102 0.000 1.343 283 I HN 0.625 nan 8.210 nan 0.000 0.458 284 Q N 5.491 125.302 119.800 0.018 0.000 2.528 284 Q HA 0.623 4.963 4.340 0.001 0.000 0.289 284 Q C -0.620 175.403 176.000 0.038 0.000 1.091 284 Q CA -1.228 54.595 55.803 0.034 0.000 0.797 284 Q CB 1.902 30.668 28.738 0.047 0.000 1.466 284 Q HN 0.479 nan 8.270 nan 0.000 0.436 285 R N 1.101 121.631 120.500 0.050 0.000 2.298 285 R HA 0.059 4.399 4.340 0.001 0.000 0.310 285 R C -0.347 175.985 176.300 0.053 0.000 1.068 285 R CA -0.107 56.021 56.100 0.048 0.000 0.957 285 R CB 0.789 31.123 30.300 0.057 0.000 1.003 285 R HN 0.796 nan 8.270 nan 0.000 0.454 286 E N 3.209 123.438 120.200 0.048 0.000 2.729 286 E HA -0.084 4.267 4.350 0.001 0.000 0.246 286 E C 0.443 177.072 176.600 0.048 0.000 0.984 286 E CA 1.297 57.726 56.400 0.048 0.000 0.951 286 E CB 0.080 29.806 29.700 0.044 0.000 0.914 286 E HN 0.899 nan 8.360 nan 0.000 0.509 287 G N 3.260 112.090 108.800 0.051 0.000 2.376 287 G HA2 -0.333 3.628 3.960 0.001 0.000 0.208 287 G HA3 -0.333 3.628 3.960 0.001 0.000 0.208 287 G C 0.306 175.244 174.900 0.063 0.000 1.032 287 G CA 0.053 45.184 45.100 0.052 0.000 0.641 287 G HN 1.054 nan 8.290 nan 0.000 0.503 288 S N 1.244 116.987 115.700 0.073 0.000 2.549 288 S HA 0.285 4.755 4.470 0.001 0.000 0.278 288 S C 0.683 175.343 174.600 0.100 0.000 1.344 288 S CA 0.855 59.111 58.200 0.093 0.000 1.025 288 S CB 0.851 64.114 63.200 0.105 0.000 0.851 288 S HN 0.923 nan 8.310 nan 0.000 0.530 289 R N 0.522 121.099 120.500 0.127 0.000 2.811 289 R HA 0.269 4.610 4.340 0.001 0.000 0.265 289 R C 1.147 177.528 176.300 0.135 0.000 1.026 289 R CA 0.594 56.774 56.100 0.133 0.000 1.142 289 R CB -0.090 30.314 30.300 0.174 0.000 1.027 289 R HN 0.866 nan 8.270 nan 0.000 0.465 290 A N 2.273 125.160 122.820 0.112 0.000 2.085 290 A HA 0.102 4.422 4.320 0.001 0.000 0.208 290 A C -0.138 177.511 177.584 0.110 0.000 1.191 290 A CA 0.522 52.613 52.037 0.091 0.000 0.799 290 A CB 0.402 19.437 19.000 0.059 0.000 0.877 290 A HN 0.790 nan 8.150 nan 0.000 0.473 291 D N -0.813 119.673 120.400 0.143 0.000 2.772 291 D HA 0.262 4.902 4.640 0.001 0.000 0.326 291 D C -0.507 175.937 176.300 0.239 0.000 1.207 291 D CA -0.241 53.865 54.000 0.177 0.000 0.777 291 D CB -0.036 40.826 40.800 0.104 0.000 1.169 291 D HN 0.493 nan 8.370 nan 0.000 0.506 292 H N 0.540 119.776 119.070 0.276 0.000 3.038 292 H HA 0.030 4.586 4.556 0.001 0.000 0.338 292 H C -1.317 174.103 175.328 0.153 0.000 1.041 292 H CA -0.790 55.378 56.048 0.199 0.000 1.394 292 H CB 1.079 30.953 29.762 0.187 0.000 1.357 292 H HN 0.064 nan 8.280 nan 0.000 0.600 293 P HA -0.147 nan 4.420 nan 0.000 0.220 293 P C 1.527 178.893 177.300 0.110 0.000 1.148 293 P CA 1.011 64.147 63.100 0.060 0.000 0.803 293 P CB 0.098 31.772 31.700 -0.044 0.000 0.782 294 I N -2.030 118.656 120.570 0.193 0.000 2.530 294 I HA -0.161 4.009 4.170 0.001 0.000 0.257 294 I C 0.985 176.936 176.117 -0.277 0.000 1.179 294 I CA 1.174 62.397 61.300 -0.128 0.000 1.440 294 I CB -0.147 37.624 38.000 -0.381 0.000 1.087 294 I HN -0.010 nan 8.210 nan 0.000 0.440 295 W N -0.151 121.199 121.300 0.083 0.000 3.180 295 W HA 0.098 4.758 4.660 0.001 0.000 0.254 295 W C 1.493 178.027 176.519 0.025 0.000 1.318 295 W CA -0.297 57.069 57.345 0.036 0.000 1.608 295 W CB 0.084 29.570 29.460 0.044 0.000 1.124 295 W HN -0.024 nan 8.180 nan 0.000 0.694 296 S N 0.529 116.329 115.700 0.166 0.000 2.489 296 S HA 0.158 4.629 4.470 0.001 0.000 0.237 296 S C 0.807 175.432 174.600 0.043 0.000 1.220 296 S CA -0.025 58.237 58.200 0.104 0.000 1.231 296 S CB -1.431 61.819 63.200 0.083 0.000 0.900 296 S HN 0.383 nan 8.310 nan 0.000 0.492 297 N N 0.000 118.718 118.700 0.031 0.000 1.763 297 N HA 0.000 4.740 4.740 0.001 0.000 0.220 297 N CA 0.000 53.041 53.050 -0.016 0.000 0.885 297 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667