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 2nq2_1_C DATA FIRST_RESID 2 DATA SEQUENCE NKALSVENLG FYYQAENFLF QQLNFDLNKG DILAVLGQNG CGKSTLLDLL DATA SEQUENCE LGIHRPIQGK IEVYQSIGFV PQFFSSPFAY SVLDIVLMGR STHINTFAKP DATA SEQUENCE KSHDYQVAMQ ALDYLNLTHL AKREFTSLSG GQRQLILIAR AIASECKLIL DATA SEQUENCE LDEPTSALDL ANQDIVLSLL IDLAQSQNMT VVFTTHQPNQ VVAIANKTLL DATA SEQUENCE LNKQNFKFGE TRNILTSENL TALFHLPMFE QQAQYKESFF THFVPLYKTL DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.463 175.510 -0.078 0.000 1.280 2 N CA 0.000 53.009 53.050 -0.069 0.000 0.885 2 N CB 0.000 38.438 38.487 -0.082 0.000 1.341 3 K N 0.654 120.952 120.400 -0.170 0.000 2.469 3 K HA 0.305 4.621 4.320 -0.007 0.000 0.274 3 K C 0.475 177.056 176.600 -0.032 0.000 0.983 3 K CA 0.640 56.825 56.287 -0.170 0.000 0.974 3 K CB 0.575 32.796 32.500 -0.465 0.000 0.913 3 K HN 0.580 nan 8.250 nan 0.000 0.493 4 A N 2.777 125.687 122.820 0.149 0.000 2.009 4 A HA 0.200 4.516 4.320 -0.007 0.000 0.197 4 A C -0.351 177.416 177.584 0.306 0.000 1.471 4 A CA 0.169 52.335 52.037 0.215 0.000 0.973 4 A CB 0.487 19.563 19.000 0.127 0.000 1.020 4 A HN 0.485 nan 8.150 nan 0.000 0.476 5 L N -1.177 120.207 121.223 0.269 0.000 2.506 5 L HA 0.725 5.061 4.340 -0.007 0.000 0.257 5 L C -1.154 175.762 176.870 0.076 0.000 0.964 5 L CA -0.028 54.881 54.840 0.115 0.000 0.836 5 L CB 2.129 44.213 42.059 0.040 0.000 1.384 5 L HN 0.036 nan 8.230 nan 0.000 0.410 6 S N 2.646 118.300 115.700 -0.076 0.000 2.575 6 S HA 0.881 5.347 4.470 -0.007 0.000 0.278 6 S C -1.819 172.560 174.600 -0.368 0.000 1.139 6 S CA -0.419 57.687 58.200 -0.156 0.000 0.954 6 S CB 1.553 64.778 63.200 0.041 0.000 1.054 6 S HN 0.564 nan 8.310 nan 0.000 0.483 7 V N 4.977 124.536 119.914 -0.593 0.000 2.409 7 V HA 0.522 4.637 4.120 -0.007 0.000 0.290 7 V C -0.800 175.024 176.094 -0.451 0.000 1.017 7 V CA -0.570 61.329 62.300 -0.667 0.000 0.841 7 V CB 1.519 32.553 31.823 -1.314 0.000 1.003 7 V HN 0.911 nan 8.190 nan 0.000 0.426 8 E N 3.835 123.879 120.200 -0.260 0.000 2.199 8 E HA 0.380 4.726 4.350 -0.007 0.000 0.265 8 E C 0.308 176.858 176.600 -0.083 0.000 0.882 8 E CA -0.621 55.690 56.400 -0.148 0.000 0.759 8 E CB 1.429 31.070 29.700 -0.097 0.000 1.148 8 E HN 0.730 nan 8.360 nan 0.000 0.412 9 N N 2.292 120.969 118.700 -0.038 0.000 2.708 9 N HA -0.222 4.514 4.740 -0.007 0.000 0.249 9 N C -0.668 174.863 175.510 0.036 0.000 1.097 9 N CA -0.197 52.864 53.050 0.018 0.000 0.710 9 N CB -0.361 38.137 38.487 0.018 0.000 1.032 9 N HN 0.351 nan 8.380 nan 0.000 0.551 10 L N 1.099 122.333 121.223 0.018 0.000 2.455 10 L HA 0.405 4.741 4.340 -0.007 0.000 0.272 10 L C 0.812 177.808 176.870 0.210 0.000 1.174 10 L CA 0.930 55.821 54.840 0.085 0.000 0.869 10 L CB 0.824 42.902 42.059 0.031 0.000 1.130 10 L HN 0.178 nan 8.230 nan 0.000 0.474 11 G N 4.739 113.696 108.800 0.262 0.000 2.662 11 G HA2 0.663 4.619 3.960 -0.007 0.000 0.302 11 G HA3 0.663 4.619 3.960 -0.007 0.000 0.302 11 G C -1.620 173.521 174.900 0.402 0.000 1.389 11 G CA -0.426 44.825 45.100 0.253 0.000 0.998 11 G HN 0.660 nan 8.290 nan 0.000 0.502 12 F N 0.185 120.292 119.950 0.261 0.000 2.693 12 F HA 0.697 5.219 4.527 -0.007 0.000 0.309 12 F C -1.782 174.273 175.800 0.426 0.000 1.129 12 F CA -1.944 56.243 58.000 0.312 0.000 0.948 12 F CB 1.436 40.600 39.000 0.274 0.000 1.315 12 F HN 0.529 nan 8.300 nan 0.000 0.447 13 Y N 1.838 122.391 120.300 0.422 0.000 2.387 13 Y HA 0.568 5.114 4.550 -0.007 0.000 0.330 13 Y C -1.486 174.734 175.900 0.532 0.000 1.133 13 Y CA -1.103 57.198 58.100 0.335 0.000 1.152 13 Y CB 1.424 40.004 38.460 0.200 0.000 1.215 13 Y HN 0.717 nan 8.280 nan 0.000 0.466 14 Y N 5.886 126.082 120.300 -0.173 0.000 2.447 14 Y HA 0.269 4.814 4.550 -0.008 0.000 0.325 14 Y C 0.710 176.336 175.900 -0.457 0.000 0.976 14 Y CA -1.101 56.993 58.100 -0.010 0.000 1.280 14 Y CB 0.934 39.630 38.460 0.394 0.000 1.104 14 Y HN 0.823 nan 8.280 nan 0.000 0.486 15 Q N 4.090 123.615 119.800 -0.459 0.000 1.998 15 Q HA -0.252 4.084 4.340 -0.007 0.000 0.209 15 Q C 2.268 177.909 176.000 -0.599 0.000 1.002 15 Q CA 2.378 57.972 55.803 -0.348 0.000 0.858 15 Q CB -0.242 28.427 28.738 -0.114 0.000 0.932 15 Q HN 0.899 nan 8.270 nan 0.000 0.416 16 A N 1.558 123.853 122.820 -0.874 0.000 1.893 16 A HA -0.282 4.034 4.320 -0.007 0.000 0.222 16 A C 1.779 179.002 177.584 -0.600 0.000 1.309 16 A CA 2.153 53.747 52.037 -0.737 0.000 0.681 16 A CB -0.593 17.883 19.000 -0.875 0.000 0.842 16 A HN 0.346 nan 8.150 nan 0.000 0.468 17 E N -0.458 119.250 120.200 -0.820 0.000 2.463 17 E HA 0.090 4.436 4.350 -0.007 0.000 0.193 17 E C -0.403 175.786 176.600 -0.685 0.000 1.041 17 E CA 0.116 56.101 56.400 -0.692 0.000 0.879 17 E CB -0.459 28.680 29.700 -0.935 0.000 0.997 17 E HN 0.678 nan 8.360 nan 0.000 0.478 18 N N 1.123 119.458 118.700 -0.609 0.000 2.699 18 N HA -0.215 4.521 4.740 -0.007 0.000 0.256 18 N C -0.929 174.431 175.510 -0.249 0.000 0.993 18 N CA 0.808 53.627 53.050 -0.385 0.000 0.759 18 N CB -1.841 36.605 38.487 -0.068 0.000 0.906 18 N HN 0.369 nan 8.380 nan 0.000 0.541 19 F N -2.692 116.972 119.950 -0.476 0.000 2.565 19 F HA 0.661 5.184 4.527 -0.007 0.000 0.313 19 F C -0.530 175.000 175.800 -0.450 0.000 1.091 19 F CA -1.613 56.173 58.000 -0.357 0.000 0.915 19 F CB 1.343 40.132 39.000 -0.352 0.000 1.208 19 F HN -0.171 nan 8.300 nan 0.000 0.453 20 L N 4.656 125.852 121.223 -0.044 0.000 2.265 20 L HA 0.486 4.822 4.340 -0.007 0.000 0.289 20 L C -1.368 175.287 176.870 -0.359 0.000 1.033 20 L CA -0.548 54.256 54.840 -0.060 0.000 0.814 20 L CB 0.954 43.104 42.059 0.151 0.000 1.203 20 L HN 0.668 nan 8.230 nan 0.000 0.423 21 F N 3.687 123.400 119.950 -0.395 0.000 2.396 21 F HA 0.443 4.966 4.527 -0.007 0.000 0.343 21 F C 0.691 176.369 175.800 -0.203 0.000 1.104 21 F CA -0.132 57.605 58.000 -0.439 0.000 1.161 21 F CB 1.053 39.488 39.000 -0.942 0.000 1.146 21 F HN 0.427 nan 8.300 nan 0.000 0.522 22 Q N 1.243 121.157 119.800 0.191 0.000 2.423 22 Q HA 0.321 4.657 4.340 -0.007 0.000 0.278 22 Q C -0.882 175.288 176.000 0.284 0.000 1.097 22 Q CA -1.087 54.821 55.803 0.175 0.000 0.809 22 Q CB 2.237 31.027 28.738 0.087 0.000 1.391 22 Q HN 0.566 nan 8.270 nan 0.000 0.428 23 Q N 0.630 120.556 119.800 0.209 0.000 2.416 23 Q HA -0.216 4.120 4.340 -0.007 0.000 0.319 23 Q C -0.768 175.425 176.000 0.321 0.000 1.318 23 Q CA 0.340 56.269 55.803 0.210 0.000 0.915 23 Q CB -1.238 27.599 28.738 0.166 0.000 1.184 23 Q HN 0.497 nan 8.270 nan 0.000 0.444 24 L N 1.277 122.615 121.223 0.192 0.000 2.319 24 L HA 0.299 4.634 4.340 -0.007 0.000 0.280 24 L C -0.077 176.724 176.870 -0.115 0.000 1.099 24 L CA 0.032 54.786 54.840 -0.143 0.000 0.828 24 L CB 0.630 42.516 42.059 -0.289 0.000 1.150 24 L HN 0.264 nan 8.230 nan 0.000 0.442 25 N N 4.804 123.445 118.700 -0.098 0.000 2.229 25 N HA 0.805 5.541 4.740 -0.007 0.000 0.298 25 N C -1.588 173.837 175.510 -0.142 0.000 1.114 25 N CA -0.300 52.673 53.050 -0.128 0.000 0.776 25 N CB 1.994 40.477 38.487 -0.007 0.000 1.501 25 N HN 0.490 nan 8.380 nan 0.000 0.474 26 F N -1.818 117.864 119.950 -0.447 0.000 2.780 26 F HA 0.399 4.922 4.527 -0.007 0.000 0.320 26 F C -2.297 173.228 175.800 -0.457 0.000 1.118 26 F CA -1.270 56.242 58.000 -0.813 0.000 0.964 26 F CB 0.666 38.460 39.000 -2.009 0.000 1.249 26 F HN 0.337 nan 8.300 nan 0.000 0.455 27 D N 2.496 122.844 120.400 -0.085 0.000 2.601 27 D HA 0.778 5.414 4.640 -0.007 0.000 0.230 27 D C -1.312 175.115 176.300 0.212 0.000 1.106 27 D CA -0.558 53.455 54.000 0.022 0.000 0.873 27 D CB 2.551 43.374 40.800 0.038 0.000 1.515 27 D HN 0.805 nan 8.370 nan 0.000 0.468 28 L N 0.706 122.038 121.223 0.182 0.000 2.401 28 L HA 0.512 4.848 4.340 -0.007 0.000 0.266 28 L C -0.515 176.437 176.870 0.137 0.000 0.991 28 L CA -0.890 54.070 54.840 0.201 0.000 0.818 28 L CB 1.936 44.121 42.059 0.210 0.000 1.321 28 L HN 0.351 nan 8.230 nan 0.000 0.413 29 N N 0.564 119.332 118.700 0.113 0.000 2.483 29 N HA 0.393 5.129 4.740 -0.007 0.000 0.285 29 N C -1.087 174.465 175.510 0.069 0.000 1.210 29 N CA -0.994 52.099 53.050 0.071 0.000 0.931 29 N CB 1.199 39.716 38.487 0.051 0.000 1.220 29 N HN 0.407 nan 8.380 nan 0.000 0.542 30 K N 0.308 120.736 120.400 0.048 0.000 2.448 30 K HA 0.163 4.479 4.320 -0.007 0.000 0.278 30 K C 0.846 177.471 176.600 0.042 0.000 1.009 30 K CA 0.674 56.988 56.287 0.044 0.000 0.995 30 K CB 0.301 32.819 32.500 0.029 0.000 0.917 30 K HN 0.847 nan 8.250 nan 0.000 0.481 31 G N 2.017 110.843 108.800 0.043 0.000 2.225 31 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.254 31 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.254 31 G C -0.147 174.783 174.900 0.051 0.000 0.988 31 G CA -0.005 45.119 45.100 0.040 0.000 0.625 31 G HN 0.642 nan 8.290 nan 0.000 0.527 32 D N 0.131 120.571 120.400 0.066 0.000 2.362 32 D HA 0.570 5.205 4.640 -0.007 0.000 0.242 32 D C 0.690 177.044 176.300 0.090 0.000 1.132 32 D CA 0.262 54.310 54.000 0.080 0.000 0.907 32 D CB 0.865 41.728 40.800 0.105 0.000 1.195 32 D HN 0.297 nan 8.370 nan 0.000 0.429 33 I N 2.260 122.889 120.570 0.099 0.000 2.439 33 I HA 0.160 4.326 4.170 -0.007 0.000 0.283 33 I C -0.908 175.298 176.117 0.149 0.000 1.023 33 I CA -0.889 60.493 61.300 0.137 0.000 1.100 33 I CB 1.566 39.643 38.000 0.129 0.000 1.238 33 I HN 0.031 nan 8.210 nan 0.000 0.445 34 L N 7.134 128.446 121.223 0.147 0.000 2.296 34 L HA 0.830 5.165 4.340 -0.007 0.000 0.286 34 L C -0.202 176.628 176.870 -0.065 0.000 1.023 34 L CA -0.011 54.863 54.840 0.056 0.000 0.812 34 L CB 1.424 43.514 42.059 0.052 0.000 1.223 34 L HN 0.625 nan 8.230 nan 0.000 0.421 35 A N 5.044 127.728 122.820 -0.226 0.000 2.288 35 A HA 0.685 5.001 4.320 -0.007 0.000 0.320 35 A C -0.911 176.405 177.584 -0.446 0.000 1.217 35 A CA -0.565 51.090 52.037 -0.635 0.000 0.840 35 A CB 1.092 19.748 19.000 -0.575 0.000 1.179 35 A HN 0.546 nan 8.150 nan 0.000 0.504 36 V N 4.223 123.850 119.914 -0.478 0.000 2.288 36 V HA 0.206 4.322 4.120 -0.007 0.000 0.266 36 V C -0.359 175.570 176.094 -0.274 0.000 1.048 36 V CA -0.275 61.835 62.300 -0.316 0.000 0.842 36 V CB 0.525 32.194 31.823 -0.257 0.000 1.064 36 V HN 0.742 nan 8.190 nan 0.000 0.472 37 L N 5.491 126.579 121.223 -0.225 0.000 2.265 37 L HA 0.890 5.226 4.340 -0.007 0.000 0.288 37 L C 0.437 177.240 176.870 -0.113 0.000 1.058 37 L CA 0.760 55.508 54.840 -0.153 0.000 0.809 37 L CB 0.707 42.676 42.059 -0.150 0.000 1.179 37 L HN 0.662 nan 8.230 nan 0.000 0.429 38 G N 4.031 112.812 108.800 -0.032 0.000 2.608 38 G HA2 0.427 4.383 3.960 -0.007 0.000 0.291 38 G HA3 0.427 4.383 3.960 -0.007 0.000 0.291 38 G C -1.802 173.166 174.900 0.114 0.000 1.425 38 G CA -0.694 44.402 45.100 -0.007 0.000 0.787 38 G HN 0.493 nan 8.290 nan 0.000 0.484 39 Q N 0.414 120.291 119.800 0.129 0.000 2.248 39 Q HA 0.307 4.643 4.340 -0.007 0.000 0.263 39 Q C -0.352 175.730 176.000 0.136 0.000 1.007 39 Q CA -1.065 54.844 55.803 0.177 0.000 0.877 39 Q CB 1.622 30.489 28.738 0.215 0.000 1.315 39 Q HN 0.589 nan 8.270 nan 0.000 0.454 40 N N 1.043 119.806 118.700 0.105 0.000 1.691 40 N HA -0.180 4.556 4.740 -0.007 0.000 0.344 40 N C 0.440 176.027 175.510 0.129 0.000 1.264 40 N CA 1.554 54.664 53.050 0.100 0.000 0.780 40 N CB -0.137 38.394 38.487 0.072 0.000 1.003 40 N HN 0.954 nan 8.380 nan 0.000 0.515 41 G N 1.504 110.388 108.800 0.140 0.000 2.325 41 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.274 41 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.274 41 G C 0.999 175.998 174.900 0.165 0.000 0.921 41 G CA 0.261 45.475 45.100 0.191 0.000 1.340 41 G HN 0.993 nan 8.290 nan 0.000 0.447 42 C N -0.628 118.712 119.300 0.067 0.000 3.392 42 C HA 0.754 5.210 4.460 -0.007 0.000 0.301 42 C C 1.918 177.017 174.990 0.182 0.000 1.354 42 C CA 0.232 59.378 59.018 0.214 0.000 1.732 42 C CB -0.061 27.782 27.740 0.172 0.000 2.269 42 C HN 2.359 nan 8.230 nan 0.000 0.673 43 G N 1.271 109.885 108.800 -0.310 0.000 2.205 43 G HA2 -0.182 3.774 3.960 -0.007 0.000 0.180 43 G HA3 -0.182 3.774 3.960 -0.007 0.000 0.180 43 G C 0.798 175.626 174.900 -0.119 0.000 1.004 43 G CA 0.248 45.185 45.100 -0.271 0.000 0.670 43 G HN 0.456 nan 8.290 nan 0.000 0.496 44 K N 0.859 121.197 120.400 -0.103 0.000 2.063 44 K HA -0.058 4.258 4.320 -0.007 0.000 0.208 44 K C 2.703 179.281 176.600 -0.036 0.000 1.048 44 K CA 1.669 57.916 56.287 -0.067 0.000 0.928 44 K CB -0.244 32.241 32.500 -0.025 0.000 0.713 44 K HN 0.338 nan 8.250 nan 0.000 0.442 45 S N 0.333 116.034 115.700 0.002 0.000 2.353 45 S HA -0.181 4.285 4.470 -0.007 0.000 0.222 45 S C 1.931 176.566 174.600 0.058 0.000 1.035 45 S CA 2.108 60.352 58.200 0.073 0.000 1.025 45 S CB -0.418 62.883 63.200 0.168 0.000 0.902 45 S HN 0.317 nan 8.310 nan 0.000 0.440 46 T N 2.774 117.380 114.554 0.087 0.000 2.777 46 T HA 0.023 4.369 4.350 -0.007 0.000 0.266 46 T C 1.781 176.351 174.700 -0.215 0.000 1.040 46 T CA 1.226 63.382 62.100 0.092 0.000 1.141 46 T CB -0.552 68.524 68.868 0.347 0.000 0.868 46 T HN 0.333 nan 8.240 nan 0.000 0.444 47 L N 0.599 121.637 121.223 -0.309 0.000 1.990 47 L HA -0.139 4.197 4.340 -0.007 0.000 0.213 47 L C 2.394 179.099 176.870 -0.276 0.000 1.072 47 L CA 1.627 56.204 54.840 -0.439 0.000 0.755 47 L CB -0.372 41.512 42.059 -0.292 0.000 0.889 47 L HN 0.301 nan 8.230 nan 0.000 0.432 48 L N -0.701 120.431 121.223 -0.151 0.000 2.046 48 L HA -0.262 4.074 4.340 -0.007 0.000 0.208 48 L C 2.253 179.015 176.870 -0.181 0.000 1.077 48 L CA 1.269 56.047 54.840 -0.102 0.000 0.747 48 L CB -0.784 41.281 42.059 0.010 0.000 0.896 48 L HN 0.296 nan 8.230 nan 0.000 0.432 49 D N 0.305 120.598 120.400 -0.177 0.000 2.116 49 D HA -0.186 4.450 4.640 -0.007 0.000 0.193 49 D C 2.381 178.502 176.300 -0.298 0.000 0.998 49 D CA 1.300 55.182 54.000 -0.195 0.000 0.836 49 D CB -0.254 40.509 40.800 -0.062 0.000 0.951 49 D HN 0.236 nan 8.370 nan 0.000 0.449 50 L N 0.139 121.133 121.223 -0.380 0.000 2.017 50 L HA -0.143 4.193 4.340 -0.007 0.000 0.208 50 L C 2.569 179.260 176.870 -0.298 0.000 1.073 50 L CA 0.673 55.257 54.840 -0.426 0.000 0.745 50 L CB -0.395 41.370 42.059 -0.490 0.000 0.894 50 L HN 0.069 nan 8.230 nan 0.000 0.432 51 L N -0.519 120.556 121.223 -0.246 0.000 2.131 51 L HA -0.222 4.114 4.340 -0.007 0.000 0.210 51 L C 2.236 179.010 176.870 -0.161 0.000 1.092 51 L CA 1.137 55.870 54.840 -0.179 0.000 0.759 51 L CB -0.347 41.644 42.059 -0.112 0.000 0.903 51 L HN 0.317 nan 8.230 nan 0.000 0.435 52 L N -0.461 120.654 121.223 -0.180 0.000 2.591 52 L HA 0.146 4.482 4.340 -0.007 0.000 0.228 52 L C 1.271 178.045 176.870 -0.161 0.000 1.133 52 L CA 0.327 55.066 54.840 -0.168 0.000 0.880 52 L CB -0.350 41.571 42.059 -0.231 0.000 1.033 52 L HN 0.444 nan 8.230 nan 0.000 0.450 53 G N 1.441 110.129 108.800 -0.187 0.000 2.246 53 G HA2 -0.305 3.651 3.960 -0.007 0.000 0.273 53 G HA3 -0.305 3.651 3.960 -0.007 0.000 0.273 53 G C 0.869 175.689 174.900 -0.133 0.000 1.055 53 G CA 0.651 45.650 45.100 -0.168 0.000 0.851 53 G HN 0.600 nan 8.290 nan 0.000 0.500 54 I N -2.492 117.992 120.570 -0.144 0.000 2.315 54 I HA 0.173 4.339 4.170 -0.007 0.000 0.248 54 I C 1.043 177.186 176.117 0.043 0.000 1.117 54 I CA 1.287 62.560 61.300 -0.045 0.000 1.404 54 I CB -0.156 37.841 38.000 -0.005 0.000 1.071 54 I HN 0.567 nan 8.210 nan 0.000 0.419 55 H N -0.055 118.991 119.070 -0.040 0.000 3.008 55 H HA 0.570 5.122 4.556 -0.007 0.000 0.354 55 H C -1.089 174.227 175.328 -0.019 0.000 1.252 55 H CA -1.203 54.835 56.048 -0.017 0.000 1.117 55 H CB 1.073 30.840 29.762 0.009 0.000 1.857 55 H HN 0.044 nan 8.280 nan 0.000 0.547 56 R N 1.269 121.838 120.500 0.114 0.000 2.531 56 R HA 0.319 4.655 4.340 -0.007 0.000 0.273 56 R C -2.086 174.301 176.300 0.145 0.000 1.070 56 R CA -1.366 54.764 56.100 0.049 0.000 1.112 56 R CB 0.629 30.963 30.300 0.056 0.000 1.049 56 R HN 0.491 nan 8.270 nan 0.000 0.508 57 P HA 0.155 nan 4.420 nan 0.000 0.281 57 P C 0.378 177.780 177.300 0.170 0.000 1.281 57 P CA -0.411 62.786 63.100 0.162 0.000 0.811 57 P CB 0.850 32.610 31.700 0.100 0.000 1.154 58 I N -0.781 119.916 120.570 0.212 0.000 2.163 58 I HA -0.181 3.985 4.170 -0.007 0.000 0.240 58 I C 1.134 177.316 176.117 0.109 0.000 1.081 58 I CA 1.677 63.068 61.300 0.152 0.000 1.353 58 I CB -0.238 37.858 38.000 0.161 0.000 1.054 58 I HN 0.392 nan 8.210 nan 0.000 0.407 59 Q N -0.737 119.135 119.800 0.119 0.000 2.528 59 Q HA 0.604 4.940 4.340 -0.007 0.000 0.289 59 Q C -0.221 175.821 176.000 0.071 0.000 1.091 59 Q CA -0.493 55.359 55.803 0.081 0.000 0.797 59 Q CB 2.282 31.067 28.738 0.078 0.000 1.466 59 Q HN 0.317 nan 8.270 nan 0.000 0.436 60 G N 0.854 109.675 108.800 0.036 0.000 2.796 60 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.571 60 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.571 60 G C -1.310 173.575 174.900 -0.026 0.000 1.370 60 G CA -0.207 44.896 45.100 0.005 0.000 0.856 60 G HN 0.639 nan 8.290 nan 0.000 0.538 61 K N -0.985 119.376 120.400 -0.065 0.000 2.477 61 K HA 0.753 5.069 4.320 -0.007 0.000 0.255 61 K C -1.013 175.496 176.600 -0.152 0.000 0.952 61 K CA -1.088 55.144 56.287 -0.093 0.000 0.826 61 K CB 1.524 33.978 32.500 -0.077 0.000 1.331 61 K HN 0.603 nan 8.250 nan 0.000 0.437 62 I N 2.571 123.039 120.570 -0.171 0.000 2.447 62 I HA 0.246 4.412 4.170 -0.007 0.000 0.287 62 I C -1.120 174.854 176.117 -0.239 0.000 1.023 62 I CA -0.727 60.436 61.300 -0.228 0.000 1.083 62 I CB 2.097 39.959 38.000 -0.230 0.000 1.245 62 I HN 0.620 nan 8.210 nan 0.000 0.434 63 E N 5.973 125.993 120.200 -0.300 0.000 2.191 63 E HA 0.480 4.826 4.350 -0.007 0.000 0.263 63 E C -1.366 174.864 176.600 -0.617 0.000 0.881 63 E CA -0.649 55.488 56.400 -0.439 0.000 0.757 63 E CB 1.954 31.378 29.700 -0.461 0.000 1.147 63 E HN 0.369 nan 8.360 nan 0.000 0.414 64 V N 4.400 123.989 119.914 -0.541 0.000 2.417 64 V HA 0.434 4.550 4.120 -0.007 0.000 0.291 64 V C -0.750 175.074 176.094 -0.450 0.000 1.024 64 V CA -0.234 61.818 62.300 -0.413 0.000 0.861 64 V CB 0.930 32.636 31.823 -0.196 0.000 0.985 64 V HN 0.805 nan 8.190 nan 0.000 0.436 65 Y N 3.332 123.614 120.300 -0.030 0.000 2.457 65 Y HA 0.430 4.976 4.550 -0.007 0.000 0.263 65 Y C 1.198 177.091 175.900 -0.013 0.000 1.164 65 Y CA -0.216 57.871 58.100 -0.022 0.000 1.274 65 Y CB 0.311 38.759 38.460 -0.019 0.000 1.097 65 Y HN 0.644 nan 8.280 nan 0.000 0.523 66 Q N -0.132 119.725 119.800 0.095 0.000 2.433 66 Q HA 0.407 4.743 4.340 -0.007 0.000 0.279 66 Q C -0.330 175.686 176.000 0.027 0.000 1.105 66 Q CA -1.069 54.772 55.803 0.064 0.000 0.815 66 Q CB 2.170 30.948 28.738 0.067 0.000 1.403 66 Q HN 0.185 nan 8.270 nan 0.000 0.435 67 S N 0.826 116.541 115.700 0.025 0.000 2.537 67 S HA 0.278 4.744 4.470 -0.007 0.000 0.286 67 S C -0.087 174.525 174.600 0.019 0.000 1.299 67 S CA -0.494 57.715 58.200 0.016 0.000 1.067 67 S CB 0.288 63.503 63.200 0.026 0.000 0.864 67 S HN 0.593 nan 8.310 nan 0.000 0.494 68 I N 2.627 123.204 120.570 0.013 0.000 2.412 68 I HA 0.684 4.850 4.170 -0.007 0.000 0.296 68 I C 0.457 176.600 176.117 0.044 0.000 0.987 68 I CA -0.419 60.896 61.300 0.025 0.000 1.180 68 I CB 1.094 39.100 38.000 0.009 0.000 1.340 68 I HN 0.859 nan 8.210 nan 0.000 0.455 69 G N 5.937 114.775 108.800 0.063 0.000 2.498 69 G HA2 0.589 4.545 3.960 -0.007 0.000 0.312 69 G HA3 0.589 4.545 3.960 -0.007 0.000 0.312 69 G C -1.946 173.049 174.900 0.158 0.000 1.230 69 G CA -0.490 44.658 45.100 0.081 0.000 0.968 69 G HN 0.548 nan 8.290 nan 0.000 0.481 70 F N 0.848 120.790 119.950 -0.014 0.000 2.588 70 F HA 0.669 5.192 4.527 -0.007 0.000 0.310 70 F C -1.128 174.669 175.800 -0.006 0.000 1.082 70 F CA -0.839 57.156 58.000 -0.007 0.000 0.929 70 F CB 2.440 41.436 39.000 -0.008 0.000 1.254 70 F HN 0.395 nan 8.300 nan 0.000 0.455 71 V N 6.290 125.585 119.914 -1.031 0.000 2.447 71 V HA 0.412 4.528 4.120 -0.007 0.000 0.292 71 V C -2.330 173.106 176.094 -1.096 0.000 1.021 71 V CA -1.471 60.369 62.300 -0.766 0.000 0.850 71 V CB 1.306 32.906 31.823 -0.371 0.000 1.005 71 V HN 0.605 nan 8.190 nan 0.000 0.426 72 P HA 0.208 nan 4.420 nan 0.000 0.276 72 P C 0.228 177.386 177.300 -0.237 0.000 1.261 72 P CA -0.296 62.601 63.100 -0.339 0.000 0.800 72 P CB 1.662 33.432 31.700 0.117 0.000 1.066 73 Q N -0.655 118.999 119.800 -0.243 0.000 2.172 73 Q HA -0.007 4.329 4.340 -0.007 0.000 0.200 73 Q C -0.409 175.156 176.000 -0.725 0.000 0.964 73 Q CA 1.304 56.771 55.803 -0.561 0.000 0.855 73 Q CB -0.010 28.261 28.738 -0.778 0.000 0.918 73 Q HN 0.407 nan 8.270 nan 0.000 0.444 74 F N -1.502 118.522 119.950 0.125 0.000 2.626 74 F HA 0.403 4.930 4.527 -0.000 0.000 0.311 74 F C -1.022 174.923 175.800 0.242 0.000 1.088 74 F CA -1.370 56.735 58.000 0.176 0.000 0.949 74 F CB 1.385 40.460 39.000 0.125 0.000 1.322 74 F HN -0.139 nan 8.300 nan 0.000 0.461 75 F N 1.573 121.747 119.950 0.374 0.000 2.499 75 F HA 0.641 5.163 4.527 -0.008 0.000 0.333 75 F C -0.721 175.212 175.800 0.221 0.000 1.138 75 F CA -0.571 57.546 58.000 0.195 0.000 0.945 75 F CB 1.416 40.408 39.000 -0.014 0.000 1.181 75 F HN 0.308 nan 8.300 nan 0.000 0.435 76 S N 4.718 120.117 115.700 -0.502 0.000 2.478 76 S HA 0.760 5.226 4.470 -0.007 0.000 0.312 76 S C -1.049 173.175 174.600 -0.627 0.000 1.094 76 S CA -0.289 57.677 58.200 -0.389 0.000 1.081 76 S CB 1.052 64.141 63.200 -0.185 0.000 1.007 76 S HN 0.813 nan 8.310 nan 0.000 0.475 77 S N 4.287 119.739 115.700 -0.414 0.000 2.562 77 S HA 0.551 5.017 4.470 -0.007 0.000 0.274 77 S C -2.248 172.215 174.600 -0.228 0.000 1.160 77 S CA -1.026 56.982 58.200 -0.320 0.000 0.933 77 S CB 1.593 64.716 63.200 -0.128 0.000 1.100 77 S HN 0.660 nan 8.310 nan 0.000 0.468 78 P HA 0.147 nan 4.420 nan 0.000 0.237 78 P C -0.149 176.969 177.300 -0.303 0.000 1.178 78 P CA 0.310 63.170 63.100 -0.401 0.000 0.766 78 P CB -0.140 31.244 31.700 -0.527 0.000 0.876 79 F N 0.383 120.307 119.950 -0.043 0.000 2.394 79 F HA 0.467 4.991 4.527 -0.006 0.000 0.340 79 F C 1.376 177.090 175.800 -0.143 0.000 1.105 79 F CA -1.475 56.415 58.000 -0.183 0.000 1.124 79 F CB 0.983 39.711 39.000 -0.454 0.000 1.145 79 F HN -0.220 nan 8.300 nan 0.000 0.505 80 A N 4.252 127.117 122.820 0.075 0.000 2.900 80 A HA 0.103 4.419 4.320 -0.007 0.000 0.246 80 A C -0.395 177.255 177.584 0.109 0.000 1.725 80 A CA -0.163 51.931 52.037 0.096 0.000 1.400 80 A CB -1.790 17.252 19.000 0.070 0.000 0.973 80 A HN 0.714 nan 8.150 nan 0.000 0.635 81 Y N 0.956 121.396 120.300 0.234 0.000 2.578 81 Y HA 0.145 4.691 4.550 -0.007 0.000 0.339 81 Y C 1.501 177.495 175.900 0.156 0.000 1.231 81 Y CA 0.861 59.062 58.100 0.169 0.000 1.461 81 Y CB 0.671 39.222 38.460 0.152 0.000 1.323 81 Y HN 0.573 nan 8.280 nan 0.000 0.590 82 S N 0.374 116.247 115.700 0.289 0.000 2.693 82 S HA 0.234 4.700 4.470 -0.007 0.000 0.276 82 S C 0.821 175.518 174.600 0.161 0.000 1.192 82 S CA -0.836 57.484 58.200 0.200 0.000 0.994 82 S CB 1.324 64.607 63.200 0.139 0.000 1.012 82 S HN 0.493 nan 8.310 nan 0.000 0.550 83 V N 1.359 121.365 119.914 0.153 0.000 2.252 83 V HA -0.184 3.931 4.120 -0.007 0.000 0.249 83 V C 2.436 178.546 176.094 0.026 0.000 1.056 83 V CA 2.115 64.489 62.300 0.123 0.000 1.022 83 V CB -1.022 30.854 31.823 0.088 0.000 0.641 83 V HN 0.841 nan 8.190 nan 0.000 0.445 84 L N -0.268 120.973 121.223 0.031 0.000 2.042 84 L HA -0.233 4.103 4.340 -0.007 0.000 0.210 84 L C 2.420 179.263 176.870 -0.045 0.000 1.076 84 L CA 1.910 56.753 54.840 0.004 0.000 0.749 84 L CB -0.568 41.525 42.059 0.057 0.000 0.893 84 L HN 0.427 nan 8.230 nan 0.000 0.432 85 D N -0.059 120.334 120.400 -0.013 0.000 2.123 85 D HA -0.205 4.431 4.640 -0.007 0.000 0.196 85 D C 2.219 178.381 176.300 -0.229 0.000 0.992 85 D CA 1.331 55.298 54.000 -0.055 0.000 0.833 85 D CB -0.052 40.809 40.800 0.102 0.000 0.954 85 D HN 0.372 nan 8.370 nan 0.000 0.455 86 I N 0.401 120.798 120.570 -0.288 0.000 2.202 86 I HA -0.204 3.962 4.170 -0.007 0.000 0.242 86 I C 2.395 178.294 176.117 -0.363 0.000 1.091 86 I CA 0.634 61.632 61.300 -0.504 0.000 1.368 86 I CB -0.208 37.377 38.000 -0.692 0.000 1.058 86 I HN -0.096 nan 8.210 nan 0.000 0.410 87 V N 0.803 120.577 119.914 -0.233 0.000 2.343 87 V HA -0.272 3.844 4.120 -0.007 0.000 0.247 87 V C 2.449 178.425 176.094 -0.197 0.000 1.051 87 V CA 1.429 63.620 62.300 -0.182 0.000 1.036 87 V CB -0.576 31.178 31.823 -0.115 0.000 0.654 87 V HN 0.335 nan 8.190 nan 0.000 0.451 88 L N -0.403 120.694 121.223 -0.210 0.000 2.129 88 L HA -0.190 4.146 4.340 -0.007 0.000 0.212 88 L C 2.287 179.022 176.870 -0.226 0.000 1.087 88 L CA 1.913 56.602 54.840 -0.251 0.000 0.757 88 L CB -0.534 41.344 42.059 -0.302 0.000 0.896 88 L HN 0.266 nan 8.230 nan 0.000 0.434 89 M N -1.395 118.068 119.600 -0.227 0.000 2.346 89 M HA -0.150 4.326 4.480 -0.007 0.000 0.263 89 M C 1.990 178.199 176.300 -0.151 0.000 1.064 89 M CA 1.383 56.564 55.300 -0.198 0.000 1.083 89 M CB -0.992 31.457 32.600 -0.250 0.000 1.399 89 M HN 0.470 nan 8.290 nan 0.000 0.435 90 G N 0.017 108.723 108.800 -0.157 0.000 2.559 90 G HA2 -0.147 3.809 3.960 -0.007 0.000 0.216 90 G HA3 -0.147 3.809 3.960 -0.007 0.000 0.216 90 G C 1.496 176.339 174.900 -0.094 0.000 1.126 90 G CA 0.259 45.290 45.100 -0.115 0.000 0.778 90 G HN 0.284 nan 8.290 nan 0.000 0.543 91 R N 0.785 121.213 120.500 -0.121 0.000 2.313 91 R HA 0.164 4.500 4.340 -0.007 0.000 0.199 91 R C 2.352 178.658 176.300 0.011 0.000 0.958 91 R CA 0.535 56.581 56.100 -0.091 0.000 1.047 91 R CB -0.636 29.566 30.300 -0.163 0.000 0.955 91 R HN 0.367 nan 8.270 nan 0.000 0.481 92 S N 1.241 116.931 115.700 -0.018 0.000 2.393 92 S HA -0.238 4.228 4.470 -0.007 0.000 0.235 92 S C 1.794 176.402 174.600 0.014 0.000 1.061 92 S CA 2.634 60.824 58.200 -0.016 0.000 1.129 92 S CB -0.196 62.986 63.200 -0.030 0.000 1.011 92 S HN 0.576 nan 8.310 nan 0.000 0.436 93 T N -2.579 112.007 114.554 0.053 0.000 3.163 93 T HA 0.057 4.403 4.350 -0.007 0.000 0.260 93 T C 0.902 175.539 174.700 -0.104 0.000 1.156 93 T CA 1.165 63.255 62.100 -0.017 0.000 1.072 93 T CB -0.525 68.316 68.868 -0.046 0.000 0.937 93 T HN 0.634 nan 8.240 nan 0.000 0.528 94 H N 0.011 119.064 119.070 -0.029 0.000 2.594 94 H HA 0.532 5.084 4.556 -0.007 0.000 0.279 94 H C -0.037 175.289 175.328 -0.003 0.000 1.042 94 H CA -0.494 55.550 56.048 -0.007 0.000 1.177 94 H CB 0.174 29.936 29.762 -0.000 0.000 1.524 94 H HN 0.400 nan 8.280 nan 0.000 0.537 95 I N 0.528 121.134 120.570 0.059 0.000 2.498 95 I HA 0.181 4.347 4.170 -0.007 0.000 0.290 95 I C -0.294 175.820 176.117 -0.004 0.000 1.032 95 I CA -0.738 60.581 61.300 0.030 0.000 1.073 95 I CB 2.210 40.216 38.000 0.010 0.000 1.251 95 I HN 0.130 nan 8.210 nan 0.000 0.426 96 N N 2.932 121.635 118.700 0.006 0.000 2.482 96 N HA 0.094 4.830 4.740 -0.007 0.000 0.260 96 N C 0.920 176.398 175.510 -0.055 0.000 1.236 96 N CA -0.209 52.837 53.050 -0.006 0.000 0.938 96 N CB 1.064 39.575 38.487 0.040 0.000 1.128 96 N HN 0.598 nan 8.380 nan 0.000 0.448 97 T N 1.125 115.597 114.554 -0.137 0.000 2.624 97 T HA -0.225 4.121 4.350 -0.007 0.000 0.266 97 T C 0.860 175.251 174.700 -0.515 0.000 1.050 97 T CA 1.736 63.604 62.100 -0.387 0.000 1.163 97 T CB -0.307 68.195 68.868 -0.611 0.000 0.861 97 T HN 0.438 nan 8.240 nan 0.000 0.443 98 F N 0.973 120.929 119.950 0.010 0.000 2.668 98 F HA 0.610 5.133 4.527 -0.006 0.000 0.297 98 F C 0.892 176.701 175.800 0.016 0.000 1.124 98 F CA -0.836 57.171 58.000 0.013 0.000 1.353 98 F CB -0.056 38.950 39.000 0.011 0.000 0.992 98 F HN 0.136 nan 8.300 nan 0.000 0.524 99 A N -0.017 122.865 122.820 0.104 0.000 2.282 99 A HA 0.808 5.124 4.320 -0.007 0.000 0.324 99 A C -0.144 177.475 177.584 0.059 0.000 1.119 99 A CA -0.711 51.378 52.037 0.087 0.000 0.880 99 A CB 1.208 20.252 19.000 0.073 0.000 1.294 99 A HN -0.055 nan 8.150 nan 0.000 0.493 100 K N 0.880 121.320 120.400 0.068 0.000 2.208 100 K HA 0.530 4.846 4.320 -0.007 0.000 0.247 100 K C -2.724 173.921 176.600 0.076 0.000 0.953 100 K CA -2.111 54.217 56.287 0.069 0.000 0.837 100 K CB 1.198 33.750 32.500 0.086 0.000 1.131 100 K HN 0.552 nan 8.250 nan 0.000 0.431 101 P HA 0.124 nan 4.420 nan 0.000 0.269 101 P C -0.610 176.806 177.300 0.193 0.000 1.209 101 P CA -0.009 63.119 63.100 0.046 0.000 0.776 101 P CB 0.870 32.482 31.700 -0.146 0.000 0.876 102 K N 0.348 120.858 120.400 0.183 0.000 2.245 102 K HA 0.223 4.539 4.320 -0.007 0.000 0.234 102 K C 1.734 178.538 176.600 0.340 0.000 1.021 102 K CA -0.430 55.994 56.287 0.228 0.000 0.898 102 K CB 0.777 33.375 32.500 0.163 0.000 1.163 102 K HN 0.408 nan 8.250 nan 0.000 0.459 103 S N -0.315 115.530 115.700 0.242 0.000 2.402 103 S HA -0.280 4.186 4.470 -0.007 0.000 0.233 103 S C 1.955 176.706 174.600 0.251 0.000 1.030 103 S CA 1.807 60.135 58.200 0.213 0.000 1.003 103 S CB -0.498 62.758 63.200 0.094 0.000 0.813 103 S HN 0.743 nan 8.310 nan 0.000 0.477 104 H N 2.257 121.395 119.070 0.113 0.000 2.321 104 H HA -0.033 4.520 4.556 -0.006 0.000 0.300 104 H C 1.681 177.036 175.328 0.045 0.000 1.087 104 H CA 2.082 58.169 56.048 0.065 0.000 1.319 104 H CB -0.694 29.094 29.762 0.043 0.000 1.379 104 H HN 0.388 nan 8.280 nan 0.000 0.501 105 D N -0.406 119.981 120.400 -0.021 0.000 2.123 105 D HA -0.192 4.444 4.640 -0.007 0.000 0.196 105 D C 1.854 178.025 176.300 -0.215 0.000 0.992 105 D CA 1.351 55.234 54.000 -0.195 0.000 0.833 105 D CB -0.392 40.306 40.800 -0.170 0.000 0.954 105 D HN 0.500 nan 8.370 nan 0.000 0.455 106 Y N 1.103 121.356 120.300 -0.078 0.000 2.352 106 Y HA -0.111 4.435 4.550 -0.007 0.000 0.292 106 Y C 2.666 178.521 175.900 -0.075 0.000 1.136 106 Y CA 0.769 58.833 58.100 -0.061 0.000 1.227 106 Y CB -0.288 38.157 38.460 -0.024 0.000 0.991 106 Y HN -0.002 nan 8.280 nan 0.000 0.545 107 Q N 0.133 119.968 119.800 0.059 0.000 2.016 107 Q HA -0.157 4.179 4.340 -0.007 0.000 0.200 107 Q C 2.188 178.138 176.000 -0.084 0.000 0.978 107 Q CA 2.122 57.926 55.803 0.002 0.000 0.833 107 Q CB -0.245 28.509 28.738 0.026 0.000 0.895 107 Q HN 0.318 nan 8.270 nan 0.000 0.427 108 V N 1.296 121.076 119.914 -0.223 0.000 2.332 108 V HA -0.300 3.815 4.120 -0.007 0.000 0.248 108 V C 2.435 178.437 176.094 -0.153 0.000 1.055 108 V CA 1.874 64.034 62.300 -0.233 0.000 1.038 108 V CB -1.191 30.408 31.823 -0.374 0.000 0.651 108 V HN 0.553 nan 8.190 nan 0.000 0.450 109 A N -0.601 122.128 122.820 -0.151 0.000 1.908 109 A HA -0.231 4.085 4.320 -0.007 0.000 0.218 109 A C 2.234 179.787 177.584 -0.051 0.000 1.181 109 A CA 2.103 54.072 52.037 -0.113 0.000 0.627 109 A CB -0.476 18.442 19.000 -0.138 0.000 0.818 109 A HN 0.407 nan 8.150 nan 0.000 0.445 110 M N 0.245 119.832 119.600 -0.020 0.000 2.159 110 M HA -0.186 4.289 4.480 -0.007 0.000 0.263 110 M C 2.403 178.713 176.300 0.015 0.000 1.063 110 M CA 1.923 57.231 55.300 0.013 0.000 1.110 110 M CB -1.316 31.305 32.600 0.036 0.000 1.374 110 M HN 0.780 nan 8.290 nan 0.000 0.411 111 Q N -0.687 119.113 119.800 -0.000 0.000 2.297 111 Q HA 0.052 4.388 4.340 -0.007 0.000 0.204 111 Q C 1.931 177.955 176.000 0.041 0.000 0.962 111 Q CA 1.309 57.124 55.803 0.019 0.000 0.879 111 Q CB -0.572 28.165 28.738 -0.001 0.000 0.947 111 Q HN 0.420 nan 8.270 nan 0.000 0.462 112 A N 1.927 124.752 122.820 0.008 0.000 1.898 112 A HA -0.058 4.258 4.320 -0.007 0.000 0.216 112 A C 2.171 179.808 177.584 0.089 0.000 1.181 112 A CA 0.898 52.954 52.037 0.032 0.000 0.620 112 A CB -0.591 18.393 19.000 -0.027 0.000 0.819 112 A HN 0.333 nan 8.150 nan 0.000 0.442 113 L N -0.622 120.629 121.223 0.046 0.000 2.093 113 L HA -0.176 4.160 4.340 -0.007 0.000 0.208 113 L C 2.403 179.307 176.870 0.057 0.000 1.085 113 L CA 1.675 56.539 54.840 0.041 0.000 0.755 113 L CB -0.523 41.547 42.059 0.019 0.000 0.904 113 L HN 0.447 nan 8.230 nan 0.000 0.435 114 D N -0.497 119.945 120.400 0.070 0.000 2.097 114 D HA -0.293 4.343 4.640 -0.007 0.000 0.195 114 D C 2.089 178.439 176.300 0.083 0.000 0.989 114 D CA 1.203 55.245 54.000 0.070 0.000 0.827 114 D CB -0.143 40.697 40.800 0.068 0.000 0.966 114 D HN 0.298 nan 8.370 nan 0.000 0.456 115 Y N 0.734 121.030 120.300 -0.006 0.000 2.193 115 Y HA -0.105 4.441 4.550 -0.007 0.000 0.285 115 Y C 1.536 177.431 175.900 -0.008 0.000 1.166 115 Y CA 1.500 59.594 58.100 -0.010 0.000 1.181 115 Y CB -0.187 38.261 38.460 -0.019 0.000 0.976 115 Y HN 0.079 nan 8.280 nan 0.000 0.520 116 L N 0.354 121.511 121.223 -0.111 0.000 2.611 116 L HA 0.118 4.454 4.340 -0.007 0.000 0.229 116 L C -0.014 176.797 176.870 -0.097 0.000 1.137 116 L CA 0.428 55.157 54.840 -0.186 0.000 0.901 116 L CB -0.705 41.320 42.059 -0.057 0.000 1.098 116 L HN 0.230 nan 8.230 nan 0.000 0.456 117 N N 0.375 119.046 118.700 -0.049 0.000 2.738 117 N HA -0.201 4.535 4.740 -0.007 0.000 0.249 117 N C 0.091 175.659 175.510 0.097 0.000 1.047 117 N CA 0.232 53.288 53.050 0.011 0.000 0.707 117 N CB -1.201 37.271 38.487 -0.025 0.000 0.937 117 N HN 0.305 nan 8.380 nan 0.000 0.545 118 L N -1.215 120.054 121.223 0.078 0.000 3.229 118 L HA 0.189 4.525 4.340 -0.007 0.000 0.286 118 L C 1.501 178.367 176.870 -0.006 0.000 1.239 118 L CA -0.157 54.703 54.840 0.034 0.000 1.035 118 L CB 0.432 42.469 42.059 -0.036 0.000 1.408 118 L HN 0.185 nan 8.230 nan 0.000 0.593 119 T N -0.608 114.002 114.554 0.093 0.000 2.737 119 T HA -0.212 4.134 4.350 -0.007 0.000 0.269 119 T C 1.645 176.383 174.700 0.063 0.000 1.040 119 T CA 1.764 63.906 62.100 0.071 0.000 1.142 119 T CB -0.368 68.551 68.868 0.086 0.000 0.861 119 T HN 0.521 nan 8.240 nan 0.000 0.456 120 H N 0.114 119.190 119.070 0.010 0.000 2.611 120 H HA 0.168 4.720 4.556 -0.007 0.000 0.283 120 H C 1.085 176.422 175.328 0.015 0.000 1.075 120 H CA 0.222 56.276 56.048 0.011 0.000 1.184 120 H CB -0.331 29.433 29.762 0.004 0.000 1.294 120 H HN 0.264 nan 8.280 nan 0.000 0.619 121 L N -0.327 120.712 121.223 -0.306 0.000 2.878 121 L HA 0.364 4.700 4.340 -0.007 0.000 0.253 121 L C 2.461 179.283 176.870 -0.080 0.000 1.135 121 L CA 0.791 55.477 54.840 -0.256 0.000 0.943 121 L CB -0.077 41.792 42.059 -0.317 0.000 1.307 121 L HN 0.310 nan 8.230 nan 0.000 0.545 122 A N 0.127 122.924 122.820 -0.039 0.000 1.929 122 A HA -0.260 4.056 4.320 -0.007 0.000 0.221 122 A C 2.045 179.649 177.584 0.033 0.000 1.211 122 A CA 1.957 54.000 52.037 0.010 0.000 0.657 122 A CB -0.310 18.706 19.000 0.027 0.000 0.827 122 A HN 0.257 nan 8.150 nan 0.000 0.462 123 K N -0.593 119.825 120.400 0.030 0.000 2.426 123 K HA 0.104 4.420 4.320 -0.007 0.000 0.193 123 K C 0.479 177.109 176.600 0.048 0.000 1.028 123 K CA -0.058 56.255 56.287 0.045 0.000 1.047 123 K CB -0.015 32.509 32.500 0.040 0.000 0.821 123 K HN 0.353 nan 8.250 nan 0.000 0.513 124 R N 1.660 122.181 120.500 0.034 0.000 2.738 124 R HA 0.042 4.378 4.340 -0.007 0.000 0.268 124 R C 0.262 176.611 176.300 0.082 0.000 1.062 124 R CA 0.020 56.143 56.100 0.038 0.000 1.158 124 R CB 0.213 30.513 30.300 0.000 0.000 1.046 124 R HN 0.198 nan 8.270 nan 0.000 0.493 125 E N 1.830 122.081 120.200 0.085 0.000 2.180 125 E HA -0.049 4.297 4.350 -0.007 0.000 0.283 125 E C 0.571 177.273 176.600 0.170 0.000 1.061 125 E CA -0.194 56.289 56.400 0.138 0.000 0.861 125 E CB 0.312 30.077 29.700 0.108 0.000 1.056 125 E HN 0.410 nan 8.360 nan 0.000 0.407 126 F N 3.746 123.756 119.950 0.099 0.000 2.082 126 F HA -0.340 4.185 4.527 -0.005 0.000 0.298 126 F C 2.255 178.120 175.800 0.108 0.000 1.091 126 F CA 2.547 60.611 58.000 0.106 0.000 1.230 126 F CB -0.452 38.647 39.000 0.166 0.000 0.983 126 F HN 0.620 nan 8.300 nan 0.000 0.485 127 T N -2.688 111.968 114.554 0.170 0.000 3.163 127 T HA -0.059 4.287 4.350 -0.007 0.000 0.260 127 T C 1.780 176.459 174.700 -0.035 0.000 1.156 127 T CA 0.774 62.897 62.100 0.040 0.000 1.072 127 T CB -0.850 68.097 68.868 0.131 0.000 0.937 127 T HN 0.409 nan 8.240 nan 0.000 0.528 128 S N 0.291 115.972 115.700 -0.031 0.000 2.575 128 S HA 0.340 4.806 4.470 -0.007 0.000 0.215 128 S C 0.586 175.145 174.600 -0.070 0.000 0.966 128 S CA -0.710 57.471 58.200 -0.031 0.000 0.911 128 S CB -0.518 62.682 63.200 -0.001 0.000 0.780 128 S HN 0.509 nan 8.310 nan 0.000 0.514 129 L N 2.443 123.582 121.223 -0.141 0.000 2.454 129 L HA 0.465 4.801 4.340 -0.007 0.000 0.256 129 L C 0.962 177.746 176.870 -0.144 0.000 1.136 129 L CA -0.783 53.963 54.840 -0.156 0.000 0.804 129 L CB 0.880 42.797 42.059 -0.237 0.000 1.181 129 L HN 0.276 nan 8.230 nan 0.000 0.469 130 S N -0.334 115.305 115.700 -0.102 0.000 2.634 130 S HA 0.197 4.663 4.470 -0.007 0.000 0.261 130 S C 1.122 175.678 174.600 -0.074 0.000 1.271 130 S CA -0.235 57.924 58.200 -0.068 0.000 0.985 130 S CB 1.175 64.351 63.200 -0.039 0.000 0.968 130 S HN 0.772 nan 8.310 nan 0.000 0.568 131 G N 0.371 109.155 108.800 -0.025 0.000 2.418 131 G HA2 0.002 3.958 3.960 -0.007 0.000 0.217 131 G HA3 0.002 3.958 3.960 -0.007 0.000 0.217 131 G C 1.339 176.244 174.900 0.008 0.000 1.158 131 G CA 0.601 45.713 45.100 0.019 0.000 0.771 131 G HN 0.977 nan 8.290 nan 0.000 0.545 132 G N 0.171 108.967 108.800 -0.007 0.000 2.418 132 G HA2 -0.163 3.793 3.960 -0.007 0.000 0.217 132 G HA3 -0.163 3.793 3.960 -0.007 0.000 0.217 132 G C 1.811 176.695 174.900 -0.027 0.000 1.158 132 G CA 1.041 46.132 45.100 -0.015 0.000 0.771 132 G HN 0.518 nan 8.290 nan 0.000 0.545 133 Q N -0.231 119.542 119.800 -0.046 0.000 2.119 133 Q HA 0.024 4.360 4.340 -0.007 0.000 0.201 133 Q C 2.817 178.779 176.000 -0.064 0.000 0.972 133 Q CA 0.642 56.411 55.803 -0.058 0.000 0.847 133 Q CB -0.105 28.585 28.738 -0.080 0.000 0.903 133 Q HN 0.385 nan 8.270 nan 0.000 0.433 134 R N 0.447 120.876 120.500 -0.118 0.000 2.070 134 R HA -0.193 4.143 4.340 -0.007 0.000 0.233 134 R C 2.350 178.716 176.300 0.110 0.000 1.137 134 R CA 1.596 57.614 56.100 -0.136 0.000 0.945 134 R CB -0.256 29.901 30.300 -0.239 0.000 0.845 134 R HN 0.174 nan 8.270 nan 0.000 0.430 135 Q N 1.278 121.114 119.800 0.060 0.000 2.096 135 Q HA -0.111 4.225 4.340 -0.007 0.000 0.204 135 Q C 1.979 177.990 176.000 0.018 0.000 0.982 135 Q CA 1.575 57.401 55.803 0.039 0.000 0.850 135 Q CB -0.327 28.405 28.738 -0.009 0.000 0.901 135 Q HN 0.346 nan 8.270 nan 0.000 0.422 136 L N -0.398 120.828 121.223 0.006 0.000 2.046 136 L HA -0.140 4.196 4.340 -0.007 0.000 0.208 136 L C 2.398 179.280 176.870 0.020 0.000 1.077 136 L CA 1.034 55.873 54.840 -0.003 0.000 0.747 136 L CB -0.428 41.621 42.059 -0.016 0.000 0.896 136 L HN 0.295 nan 8.230 nan 0.000 0.432 137 I N -0.254 120.352 120.570 0.061 0.000 2.361 137 I HA -0.303 3.863 4.170 -0.007 0.000 0.251 137 I C 2.334 178.480 176.117 0.049 0.000 1.133 137 I CA 1.228 62.580 61.300 0.087 0.000 1.413 137 I CB -0.119 38.009 38.000 0.214 0.000 1.073 137 I HN 0.268 nan 8.210 nan 0.000 0.424 138 L N 0.141 121.403 121.223 0.066 0.000 2.217 138 L HA -0.158 4.178 4.340 -0.007 0.000 0.211 138 L C 2.401 179.236 176.870 -0.058 0.000 1.107 138 L CA 1.139 55.967 54.840 -0.020 0.000 0.783 138 L CB -0.309 41.756 42.059 0.010 0.000 0.919 138 L HN 0.233 nan 8.230 nan 0.000 0.442 139 I N -0.171 120.376 120.570 -0.039 0.000 2.353 139 I HA -0.206 3.960 4.170 -0.007 0.000 0.248 139 I C 2.802 178.902 176.117 -0.029 0.000 1.119 139 I CA 0.903 62.176 61.300 -0.045 0.000 1.417 139 I CB -0.395 37.587 38.000 -0.030 0.000 1.078 139 I HN 0.166 nan 8.210 nan 0.000 0.421 140 A N 2.005 124.817 122.820 -0.014 0.000 1.908 140 A HA -0.259 4.057 4.320 -0.007 0.000 0.218 140 A C 2.340 179.891 177.584 -0.055 0.000 1.181 140 A CA 2.191 54.221 52.037 -0.012 0.000 0.627 140 A CB -0.660 18.339 19.000 -0.002 0.000 0.818 140 A HN 0.522 nan 8.150 nan 0.000 0.445 141 R N -0.039 120.411 120.500 -0.082 0.000 2.096 141 R HA 0.076 4.412 4.340 -0.007 0.000 0.235 141 R C 1.993 178.236 176.300 -0.094 0.000 1.127 141 R CA 1.824 57.855 56.100 -0.116 0.000 0.968 141 R CB -0.753 29.445 30.300 -0.169 0.000 0.861 141 R HN 0.293 nan 8.270 nan 0.000 0.440 142 A N 1.233 124.009 122.820 -0.074 0.000 1.930 142 A HA 0.015 4.331 4.320 -0.007 0.000 0.217 142 A C 2.277 179.829 177.584 -0.052 0.000 1.175 142 A CA 1.321 53.327 52.037 -0.051 0.000 0.627 142 A CB -0.461 18.511 19.000 -0.047 0.000 0.815 142 A HN 0.361 nan 8.150 nan 0.000 0.443 143 I N -0.199 120.336 120.570 -0.059 0.000 2.179 143 I HA -0.278 3.888 4.170 -0.007 0.000 0.242 143 I C 2.902 178.959 176.117 -0.100 0.000 1.088 143 I CA 1.064 62.320 61.300 -0.074 0.000 1.357 143 I CB -0.283 37.680 38.000 -0.062 0.000 1.051 143 I HN 0.359 nan 8.210 nan 0.000 0.409 144 A N 0.419 123.174 122.820 -0.108 0.000 2.076 144 A HA -0.214 4.101 4.320 -0.007 0.000 0.220 144 A C 2.378 179.854 177.584 -0.180 0.000 1.160 144 A CA 1.932 53.878 52.037 -0.152 0.000 0.653 144 A CB -0.692 18.215 19.000 -0.154 0.000 0.801 144 A HN 0.558 nan 8.150 nan 0.000 0.455 145 S N -1.038 114.592 115.700 -0.116 0.000 2.522 145 S HA -0.016 4.450 4.470 -0.007 0.000 0.227 145 S C 0.552 175.131 174.600 -0.034 0.000 0.986 145 S CA 0.907 59.067 58.200 -0.068 0.000 0.929 145 S CB -0.420 62.775 63.200 -0.008 0.000 0.769 145 S HN 0.626 nan 8.310 nan 0.000 0.529 146 E N 0.097 120.254 120.200 -0.072 0.000 2.694 146 E HA -0.177 4.169 4.350 -0.007 0.000 0.272 146 E C 0.346 176.950 176.600 0.006 0.000 1.040 146 E CA 0.392 56.767 56.400 -0.042 0.000 0.809 146 E CB -2.905 26.776 29.700 -0.032 0.000 1.389 146 E HN 0.893 nan 8.360 nan 0.000 0.413 147 C N -0.892 118.410 119.300 0.003 0.000 2.649 147 C HA 0.370 4.826 4.460 -0.007 0.000 0.377 147 C C 1.539 176.532 174.990 0.004 0.000 1.321 147 C CA -0.507 58.520 59.018 0.015 0.000 2.368 147 C CB 1.157 28.908 27.740 0.018 0.000 2.597 147 C HN 0.163 nan 8.230 nan 0.000 0.678 148 K N -0.192 120.218 120.400 0.016 0.000 2.435 148 K HA 0.273 4.589 4.320 -0.007 0.000 0.199 148 K C -0.252 176.363 176.600 0.025 0.000 1.153 148 K CA 0.206 56.502 56.287 0.015 0.000 0.974 148 K CB 0.076 32.590 32.500 0.023 0.000 0.997 148 K HN 0.687 nan 8.250 nan 0.000 0.547 149 L N 1.796 123.038 121.223 0.033 0.000 2.294 149 L HA 0.501 4.837 4.340 -0.007 0.000 0.283 149 L C -0.926 175.972 176.870 0.046 0.000 1.015 149 L CA -0.535 54.331 54.840 0.045 0.000 0.831 149 L CB 0.944 43.031 42.059 0.048 0.000 1.217 149 L HN -0.016 nan 8.230 nan 0.000 0.420 150 I N 5.364 125.962 120.570 0.046 0.000 2.362 150 I HA 0.391 4.557 4.170 -0.007 0.000 0.289 150 I C -1.402 174.753 176.117 0.064 0.000 0.994 150 I CA -0.782 60.544 61.300 0.043 0.000 1.158 150 I CB 1.217 39.224 38.000 0.012 0.000 1.315 150 I HN 0.523 nan 8.210 nan 0.000 0.451 151 L N 8.463 129.741 121.223 0.091 0.000 2.272 151 L HA 0.464 4.800 4.340 -0.007 0.000 0.289 151 L C -0.859 176.021 176.870 0.016 0.000 1.032 151 L CA -0.205 54.711 54.840 0.127 0.000 0.810 151 L CB 1.356 43.566 42.059 0.251 0.000 1.205 151 L HN 0.460 nan 8.230 nan 0.000 0.422 152 L N 3.008 124.240 121.223 0.016 0.000 2.333 152 L HA 0.465 4.801 4.340 -0.007 0.000 0.280 152 L C -0.358 176.496 176.870 -0.026 0.000 1.004 152 L CA -0.426 54.356 54.840 -0.096 0.000 0.820 152 L CB 1.686 43.721 42.059 -0.040 0.000 1.247 152 L HN 0.373 nan 8.230 nan 0.000 0.416 153 D N 3.773 124.093 120.400 -0.133 0.000 2.347 153 D HA 0.155 4.791 4.640 -0.007 0.000 0.235 153 D C -0.056 176.216 176.300 -0.046 0.000 1.149 153 D CA 0.008 53.998 54.000 -0.017 0.000 0.850 153 D CB 0.631 41.462 40.800 0.051 0.000 1.061 153 D HN 0.441 nan 8.370 nan 0.000 0.487 154 E N 3.307 123.517 120.200 0.018 0.000 2.199 154 E HA -0.180 4.166 4.350 -0.007 0.000 0.208 154 E C -1.568 175.013 176.600 -0.032 0.000 1.310 154 E CA 0.275 56.687 56.400 0.020 0.000 0.709 154 E CB -0.786 28.923 29.700 0.014 0.000 1.127 154 E HN 0.604 nan 8.360 nan 0.000 0.354 155 P HA -0.181 nan 4.420 nan 0.000 0.221 155 P C 1.187 178.451 177.300 -0.060 0.000 1.145 155 P CA 1.997 65.059 63.100 -0.063 0.000 0.795 155 P CB 0.112 31.770 31.700 -0.069 0.000 0.775 156 T N -5.811 108.729 114.554 -0.023 0.000 2.969 156 T HA 0.155 4.501 4.350 -0.007 0.000 0.250 156 T C 1.900 176.602 174.700 0.004 0.000 1.021 156 T CA 0.267 62.351 62.100 -0.025 0.000 1.003 156 T CB -0.842 68.006 68.868 -0.032 0.000 1.040 156 T HN -0.090 nan 8.240 nan 0.000 0.492 157 S N 2.473 118.190 115.700 0.029 0.000 2.389 157 S HA -0.096 4.369 4.470 -0.007 0.000 0.231 157 S C 2.106 176.784 174.600 0.130 0.000 1.052 157 S CA 1.560 59.830 58.200 0.116 0.000 1.053 157 S CB -0.594 62.723 63.200 0.194 0.000 0.886 157 S HN 0.836 nan 8.310 nan 0.000 0.456 158 A N 0.125 123.009 122.820 0.106 0.000 2.387 158 A HA 0.484 4.800 4.320 -0.007 0.000 0.234 158 A C 0.500 178.149 177.584 0.108 0.000 1.253 158 A CA -0.277 51.852 52.037 0.154 0.000 0.894 158 A CB -0.010 19.170 19.000 0.301 0.000 0.963 158 A HN 0.355 nan 8.150 nan 0.000 0.508 159 L N 0.603 121.863 121.223 0.061 0.000 2.375 159 L HA 0.394 4.730 4.340 -0.007 0.000 0.268 159 L C -0.134 176.750 176.870 0.024 0.000 1.058 159 L CA -1.188 53.674 54.840 0.036 0.000 0.803 159 L CB 0.800 42.864 42.059 0.008 0.000 1.212 159 L HN 0.352 nan 8.230 nan 0.000 0.451 160 D N 0.092 120.499 120.400 0.012 0.000 2.360 160 D HA 0.115 4.751 4.640 -0.007 0.000 0.242 160 D C 1.061 177.355 176.300 -0.010 0.000 1.184 160 D CA -0.435 53.567 54.000 0.003 0.000 0.930 160 D CB 0.867 41.666 40.800 -0.003 0.000 1.161 160 D HN 0.366 nan 8.370 nan 0.000 0.447 161 L N 0.328 121.541 121.223 -0.017 0.000 2.013 161 L HA -0.257 4.079 4.340 -0.007 0.000 0.212 161 L C 2.533 179.377 176.870 -0.042 0.000 1.073 161 L CA 1.928 56.749 54.840 -0.032 0.000 0.753 161 L CB -0.789 41.246 42.059 -0.039 0.000 0.890 161 L HN 0.652 nan 8.230 nan 0.000 0.432 162 A N 0.126 122.923 122.820 -0.039 0.000 1.940 162 A HA -0.216 4.100 4.320 -0.007 0.000 0.219 162 A C 2.046 179.604 177.584 -0.044 0.000 1.176 162 A CA 1.979 53.990 52.037 -0.043 0.000 0.631 162 A CB -0.527 18.451 19.000 -0.035 0.000 0.814 162 A HN 0.476 nan 8.150 nan 0.000 0.446 163 N N -0.415 118.264 118.700 -0.036 0.000 2.300 163 N HA -0.099 4.637 4.740 -0.007 0.000 0.179 163 N C 1.866 177.347 175.510 -0.048 0.000 1.016 163 N CA 1.202 54.230 53.050 -0.038 0.000 0.876 163 N CB -0.361 38.110 38.487 -0.026 0.000 0.979 163 N HN 0.666 nan 8.380 nan 0.000 0.432 164 Q N 0.471 120.243 119.800 -0.047 0.000 2.124 164 Q HA -0.152 4.184 4.340 -0.007 0.000 0.202 164 Q C 1.295 177.250 176.000 -0.076 0.000 0.977 164 Q CA 1.265 57.034 55.803 -0.058 0.000 0.850 164 Q CB -0.090 28.620 28.738 -0.047 0.000 0.901 164 Q HN 0.302 nan 8.270 nan 0.000 0.429 165 D N 0.732 121.089 120.400 -0.072 0.000 2.097 165 D HA -0.149 4.487 4.640 -0.007 0.000 0.195 165 D C 1.655 177.905 176.300 -0.083 0.000 0.989 165 D CA 1.059 55.010 54.000 -0.082 0.000 0.827 165 D CB -0.076 40.676 40.800 -0.079 0.000 0.966 165 D HN 0.178 nan 8.370 nan 0.000 0.456 166 I N -0.353 120.172 120.570 -0.075 0.000 2.226 166 I HA -0.229 3.937 4.170 -0.007 0.000 0.245 166 I C 2.345 178.408 176.117 -0.090 0.000 1.100 166 I CA 0.520 61.773 61.300 -0.077 0.000 1.374 166 I CB -0.116 37.845 38.000 -0.066 0.000 1.057 166 I HN 0.008 nan 8.210 nan 0.000 0.413 167 V N 1.025 120.882 119.914 -0.094 0.000 2.358 167 V HA -0.255 3.861 4.120 -0.007 0.000 0.246 167 V C 2.369 178.370 176.094 -0.154 0.000 1.047 167 V CA 1.580 63.810 62.300 -0.116 0.000 1.035 167 V CB -0.435 31.318 31.823 -0.117 0.000 0.658 167 V HN 0.355 nan 8.190 nan 0.000 0.452 168 L N -0.301 120.828 121.223 -0.157 0.000 2.046 168 L HA -0.164 4.172 4.340 -0.007 0.000 0.208 168 L C 2.640 179.426 176.870 -0.140 0.000 1.077 168 L CA 1.743 56.473 54.840 -0.184 0.000 0.747 168 L CB -0.690 41.283 42.059 -0.144 0.000 0.896 168 L HN 0.291 nan 8.230 nan 0.000 0.432 169 S N 0.086 115.723 115.700 -0.106 0.000 2.368 169 S HA -0.180 4.286 4.470 -0.007 0.000 0.225 169 S C 1.836 176.391 174.600 -0.075 0.000 1.030 169 S CA 1.338 59.489 58.200 -0.082 0.000 0.999 169 S CB -0.363 62.791 63.200 -0.076 0.000 0.844 169 S HN 0.269 nan 8.310 nan 0.000 0.459 170 L N 2.093 123.265 121.223 -0.086 0.000 2.017 170 L HA -0.015 4.321 4.340 -0.007 0.000 0.208 170 L C 1.920 178.768 176.870 -0.036 0.000 1.073 170 L CA 1.668 56.471 54.840 -0.061 0.000 0.745 170 L CB -0.718 41.299 42.059 -0.069 0.000 0.894 170 L HN 0.282 nan 8.230 nan 0.000 0.432 171 L N -1.062 120.104 121.223 -0.094 0.000 2.083 171 L HA -0.237 4.099 4.340 -0.007 0.000 0.209 171 L C 2.607 179.438 176.870 -0.064 0.000 1.083 171 L CA 1.393 56.168 54.840 -0.107 0.000 0.752 171 L CB -0.516 41.397 42.059 -0.244 0.000 0.899 171 L HN 0.319 nan 8.230 nan 0.000 0.433 172 I N 0.082 120.615 120.570 -0.062 0.000 2.252 172 I HA -0.301 3.865 4.170 -0.007 0.000 0.245 172 I C 2.118 178.237 176.117 0.002 0.000 1.102 172 I CA 1.546 62.830 61.300 -0.028 0.000 1.385 172 I CB -0.055 37.927 38.000 -0.030 0.000 1.064 172 I HN 0.296 nan 8.210 nan 0.000 0.414 173 D N 0.531 120.939 120.400 0.014 0.000 2.178 173 D HA -0.157 4.479 4.640 -0.007 0.000 0.202 173 D C 2.267 178.618 176.300 0.084 0.000 0.974 173 D CA 0.986 55.019 54.000 0.055 0.000 0.841 173 D CB 0.099 40.941 40.800 0.070 0.000 0.953 173 D HN 0.232 nan 8.370 nan 0.000 0.478 174 L N -0.156 121.111 121.223 0.075 0.000 2.093 174 L HA -0.041 4.295 4.340 -0.007 0.000 0.208 174 L C 2.473 179.355 176.870 0.019 0.000 1.085 174 L CA 1.076 55.946 54.840 0.049 0.000 0.755 174 L CB -0.397 41.682 42.059 0.034 0.000 0.904 174 L HN 0.102 nan 8.230 nan 0.000 0.435 175 A N -0.733 122.099 122.820 0.020 0.000 1.935 175 A HA -0.131 4.185 4.320 -0.007 0.000 0.214 175 A C 2.190 179.787 177.584 0.022 0.000 1.178 175 A CA 0.873 52.922 52.037 0.021 0.000 0.640 175 A CB -0.183 18.833 19.000 0.026 0.000 0.825 175 A HN 0.414 nan 8.150 nan 0.000 0.447 176 Q N -0.657 119.157 119.800 0.023 0.000 2.163 176 Q HA 0.017 4.353 4.340 -0.007 0.000 0.198 176 Q C 2.070 178.084 176.000 0.023 0.000 0.954 176 Q CA 1.468 57.285 55.803 0.023 0.000 0.851 176 Q CB 0.111 28.862 28.738 0.022 0.000 0.928 176 Q HN 0.600 nan 8.270 nan 0.000 0.459 177 S N 0.392 116.110 115.700 0.030 0.000 2.468 177 S HA 0.026 4.492 4.470 -0.007 0.000 0.226 177 S C 1.335 175.942 174.600 0.011 0.000 1.051 177 S CA 0.384 58.603 58.200 0.031 0.000 0.943 177 S CB 0.332 63.567 63.200 0.059 0.000 0.810 177 S HN 0.230 nan 8.310 nan 0.000 0.509 178 Q N 1.353 121.150 119.800 -0.004 0.000 2.198 178 Q HA 0.275 4.610 4.340 -0.007 0.000 0.209 178 Q C -0.291 175.693 176.000 -0.027 0.000 0.848 178 Q CA -0.177 55.601 55.803 -0.042 0.000 0.974 178 Q CB -0.720 27.955 28.738 -0.106 0.000 1.115 178 Q HN 0.615 nan 8.270 nan 0.000 0.494 179 N N 0.843 119.539 118.700 -0.006 0.000 2.707 179 N HA -0.193 4.543 4.740 -0.007 0.000 0.253 179 N C -0.781 174.732 175.510 0.004 0.000 0.998 179 N CA 0.080 53.132 53.050 0.003 0.000 0.751 179 N CB -0.305 38.184 38.487 0.003 0.000 0.920 179 N HN 0.287 nan 8.380 nan 0.000 0.539 180 M N 0.162 119.764 119.600 0.004 0.000 2.573 180 M HA 0.246 4.722 4.480 -0.007 0.000 0.309 180 M C 0.297 176.614 176.300 0.028 0.000 1.202 180 M CA -0.184 55.122 55.300 0.009 0.000 0.975 180 M CB 1.715 34.312 32.600 -0.004 0.000 1.600 180 M HN -0.046 nan 8.290 nan 0.000 0.479 181 T N 1.510 116.088 114.554 0.040 0.000 2.797 181 T HA 0.557 4.903 4.350 -0.007 0.000 0.279 181 T C -0.682 174.058 174.700 0.066 0.000 0.991 181 T CA -0.585 61.551 62.100 0.060 0.000 0.979 181 T CB 1.292 70.204 68.868 0.073 0.000 0.943 181 T HN 0.354 nan 8.240 nan 0.000 0.444 182 V N 3.787 123.751 119.914 0.083 0.000 2.555 182 V HA 0.623 4.739 4.120 -0.007 0.000 0.302 182 V C -0.500 175.690 176.094 0.160 0.000 1.038 182 V CA -0.714 61.647 62.300 0.102 0.000 0.887 182 V CB 1.983 33.852 31.823 0.075 0.000 0.991 182 V HN 0.700 nan 8.190 nan 0.000 0.434 183 V N 5.891 125.906 119.914 0.168 0.000 2.482 183 V HA 0.613 4.729 4.120 -0.007 0.000 0.295 183 V C -0.801 175.427 176.094 0.223 0.000 1.026 183 V CA -0.525 61.873 62.300 0.163 0.000 0.856 183 V CB 1.316 33.196 31.823 0.096 0.000 1.001 183 V HN 0.796 nan 8.190 nan 0.000 0.424 184 F N 1.899 121.836 119.950 -0.022 0.000 2.599 184 F HA 0.913 5.435 4.527 -0.007 0.000 0.311 184 F C -0.015 175.764 175.800 -0.036 0.000 1.076 184 F CA -0.940 57.039 58.000 -0.034 0.000 0.937 184 F CB 1.539 40.511 39.000 -0.047 0.000 1.282 184 F HN 0.458 nan 8.300 nan 0.000 0.460 185 T N -0.283 114.217 114.554 -0.089 0.000 2.907 185 T HA 0.724 5.070 4.350 -0.007 0.000 0.284 185 T C -0.459 174.168 174.700 -0.121 0.000 1.004 185 T CA -0.347 61.651 62.100 -0.171 0.000 1.063 185 T CB 1.674 70.517 68.868 -0.042 0.000 0.992 185 T HN 1.135 nan 8.240 nan 0.000 0.483 186 T N -0.182 114.279 114.554 -0.155 0.000 2.786 186 T HA 0.349 4.695 4.350 -0.007 0.000 0.316 186 T C -0.614 174.069 174.700 -0.029 0.000 1.503 186 T CA -0.673 61.369 62.100 -0.097 0.000 1.019 186 T CB 1.114 69.920 68.868 -0.103 0.000 1.415 186 T HN 0.999 nan 8.240 nan 0.000 0.496 187 H N 0.972 120.084 119.070 0.069 0.000 2.923 187 H HA 0.400 4.952 4.556 -0.008 0.000 0.268 187 H C -0.287 175.127 175.328 0.142 0.000 1.148 187 H CA -0.445 55.685 56.048 0.136 0.000 1.146 187 H CB 0.492 30.343 29.762 0.148 0.000 1.607 187 H HN 0.409 nan 8.280 nan 0.000 0.566 188 Q N 3.271 122.983 119.800 -0.145 0.000 2.466 188 Q HA 0.202 4.538 4.340 -0.007 0.000 0.242 188 Q C -1.800 174.210 176.000 0.017 0.000 1.046 188 Q CA -2.127 53.638 55.803 -0.063 0.000 0.841 188 Q CB 2.197 30.846 28.738 -0.148 0.000 1.193 188 Q HN 0.177 nan 8.270 nan 0.000 0.508 189 P HA -0.247 nan 4.420 nan 0.000 0.217 189 P C 0.137 177.516 177.300 0.132 0.000 1.148 189 P CA 1.435 64.539 63.100 0.008 0.000 0.828 189 P CB 0.331 31.953 31.700 -0.130 0.000 0.783 190 N N -0.226 118.587 118.700 0.189 0.000 2.223 190 N HA -0.140 4.596 4.740 -0.007 0.000 0.185 190 N C 2.007 177.597 175.510 0.132 0.000 1.016 190 N CA 0.679 53.857 53.050 0.213 0.000 0.863 190 N CB -0.243 38.329 38.487 0.143 0.000 0.983 190 N HN 0.356 nan 8.380 nan 0.000 0.429 191 Q N 0.311 120.169 119.800 0.096 0.000 2.230 191 Q HA -0.029 4.306 4.340 -0.007 0.000 0.202 191 Q C 2.102 178.208 176.000 0.177 0.000 0.963 191 Q CA 0.706 56.570 55.803 0.102 0.000 0.866 191 Q CB 0.247 29.046 28.738 0.101 0.000 0.931 191 Q HN 0.235 nan 8.270 nan 0.000 0.452 192 V N 0.020 120.028 119.914 0.156 0.000 2.323 192 V HA -0.186 3.930 4.120 -0.007 0.000 0.244 192 V C 2.071 178.246 176.094 0.134 0.000 1.041 192 V CA 1.367 63.751 62.300 0.140 0.000 1.025 192 V CB -0.348 31.481 31.823 0.010 0.000 0.656 192 V HN 0.198 nan 8.190 nan 0.000 0.451 193 V N 0.128 120.136 119.914 0.156 0.000 2.626 193 V HA -0.156 3.960 4.120 -0.007 0.000 0.252 193 V C 2.530 178.701 176.094 0.128 0.000 1.067 193 V CA 1.814 64.218 62.300 0.174 0.000 1.081 193 V CB -0.211 31.788 31.823 0.293 0.000 0.686 193 V HN 0.516 nan 8.190 nan 0.000 0.468 194 A N 0.339 123.223 122.820 0.107 0.000 1.930 194 A HA -0.065 4.251 4.320 -0.007 0.000 0.217 194 A C 1.990 179.600 177.584 0.044 0.000 1.175 194 A CA 2.114 54.184 52.037 0.055 0.000 0.627 194 A CB -0.299 18.712 19.000 0.017 0.000 0.815 194 A HN 0.847 nan 8.150 nan 0.000 0.443 195 I N -6.006 114.604 120.570 0.067 0.000 4.670 195 I HA 0.556 4.722 4.170 -0.007 0.000 0.339 195 I C 0.535 176.710 176.117 0.096 0.000 1.310 195 I CA 0.051 61.378 61.300 0.046 0.000 1.288 195 I CB 0.561 38.539 38.000 -0.037 0.000 1.427 195 I HN 0.097 nan 8.210 nan 0.000 0.494 196 A N 3.135 126.045 122.820 0.149 0.000 2.249 196 A HA 0.419 4.735 4.320 -0.007 0.000 0.314 196 A C 0.945 178.571 177.584 0.070 0.000 1.290 196 A CA -0.530 51.596 52.037 0.149 0.000 0.893 196 A CB 0.165 19.275 19.000 0.183 0.000 1.165 196 A HN 0.499 nan 8.150 nan 0.000 0.530 197 N N 2.118 120.850 118.700 0.054 0.000 2.446 197 N HA -0.023 4.713 4.740 -0.007 0.000 0.179 197 N C -0.201 175.293 175.510 -0.027 0.000 1.054 197 N CA 0.732 53.795 53.050 0.021 0.000 0.905 197 N CB 0.281 38.785 38.487 0.029 0.000 0.973 197 N HN 0.406 nan 8.380 nan 0.000 0.448 198 K N 0.470 120.849 120.400 -0.035 0.000 2.371 198 K HA 0.377 4.693 4.320 -0.007 0.000 0.251 198 K C -0.623 175.891 176.600 -0.144 0.000 0.934 198 K CA -0.422 55.781 56.287 -0.139 0.000 0.798 198 K CB 2.178 34.638 32.500 -0.067 0.000 1.204 198 K HN 0.200 nan 8.250 nan 0.000 0.427 199 T N -0.085 114.317 114.554 -0.253 0.000 2.916 199 T HA 0.563 4.909 4.350 -0.007 0.000 0.305 199 T C -1.341 173.247 174.700 -0.187 0.000 1.119 199 T CA -0.854 61.126 62.100 -0.200 0.000 1.008 199 T CB 1.178 69.942 68.868 -0.173 0.000 1.129 199 T HN 0.458 nan 8.240 nan 0.000 0.480 200 L N 4.425 125.556 121.223 -0.154 0.000 2.349 200 L HA 0.618 4.954 4.340 -0.007 0.000 0.278 200 L C -1.326 175.460 176.870 -0.140 0.000 0.996 200 L CA -1.139 53.631 54.840 -0.116 0.000 0.825 200 L CB 1.107 43.004 42.059 -0.270 0.000 1.243 200 L HN 0.701 nan 8.230 nan 0.000 0.412 201 L N 6.222 127.396 121.223 -0.080 0.000 2.275 201 L HA 0.440 4.776 4.340 -0.007 0.000 0.288 201 L C -0.594 176.252 176.870 -0.039 0.000 1.046 201 L CA -0.506 54.276 54.840 -0.098 0.000 0.805 201 L CB 1.557 43.549 42.059 -0.111 0.000 1.193 201 L HN 0.549 nan 8.230 nan 0.000 0.426 202 L N 4.868 126.048 121.223 -0.071 0.000 2.276 202 L HA 0.423 4.759 4.340 -0.007 0.000 0.286 202 L C -0.242 176.646 176.870 0.031 0.000 1.024 202 L CA -0.087 54.746 54.840 -0.012 0.000 0.826 202 L CB 1.083 43.100 42.059 -0.070 0.000 1.211 202 L HN 0.662 nan 8.230 nan 0.000 0.422 203 N N 4.873 123.621 118.700 0.080 0.000 2.519 203 N HA 0.129 4.865 4.740 -0.007 0.000 0.286 203 N C -0.940 174.622 175.510 0.087 0.000 1.079 203 N CA -0.623 52.465 53.050 0.063 0.000 0.878 203 N CB 0.998 39.463 38.487 -0.036 0.000 1.375 203 N HN 0.397 nan 8.380 nan 0.000 0.514 204 K N 3.563 124.037 120.400 0.123 0.000 5.275 204 K HA -0.253 4.063 4.320 -0.007 0.000 0.346 204 K C 0.414 176.868 176.600 -0.243 0.000 0.796 204 K CA 0.869 57.171 56.287 0.026 0.000 1.003 204 K CB -0.670 31.900 32.500 0.117 0.000 1.951 204 K HN 0.887 nan 8.250 nan 0.000 0.372 205 Q N -2.134 117.150 119.800 -0.859 0.000 2.169 205 Q HA -0.341 3.995 4.340 -0.007 0.000 0.193 205 Q C -0.278 175.635 176.000 -0.146 0.000 0.674 205 Q CA 2.085 57.347 55.803 -0.901 0.000 1.468 205 Q CB -0.631 27.763 28.738 -0.574 0.000 1.784 205 Q HN 0.715 nan 8.270 nan 0.000 0.697 206 N N -0.483 118.202 118.700 -0.024 0.000 2.459 206 N HA 0.780 5.516 4.740 -0.007 0.000 0.288 206 N C -0.618 174.911 175.510 0.031 0.000 1.186 206 N CA -0.264 52.712 53.050 -0.123 0.000 0.917 206 N CB 0.944 39.346 38.487 -0.141 0.000 1.219 206 N HN 0.167 nan 8.380 nan 0.000 0.525 207 F N -2.436 117.528 119.950 0.023 0.000 2.817 207 F HA 0.657 5.180 4.527 -0.007 0.000 0.317 207 F C -1.642 174.154 175.800 -0.008 0.000 1.168 207 F CA -1.097 56.892 58.000 -0.019 0.000 0.911 207 F CB 1.347 40.317 39.000 -0.051 0.000 1.337 207 F HN 0.127 nan 8.300 nan 0.000 0.464 208 K N 0.968 121.592 120.400 0.373 0.000 2.550 208 K HA 0.555 4.871 4.320 -0.007 0.000 0.252 208 K C -2.364 174.371 176.600 0.225 0.000 0.943 208 K CA -0.483 55.956 56.287 0.253 0.000 0.806 208 K CB 3.045 35.585 32.500 0.067 0.000 1.289 208 K HN 0.681 nan 8.250 nan 0.000 0.435 209 F N 0.923 120.915 119.950 0.071 0.000 2.576 209 F HA 0.790 5.313 4.527 -0.007 0.000 0.313 209 F C -0.069 175.731 175.800 0.001 0.000 1.078 209 F CA 0.082 58.064 58.000 -0.030 0.000 0.921 209 F CB 2.179 41.145 39.000 -0.056 0.000 1.232 209 F HN 0.683 nan 8.300 nan 0.000 0.459 210 G N 3.333 111.425 108.800 -1.179 0.000 2.351 210 G HA2 0.184 4.140 3.960 -0.007 0.000 0.279 210 G HA3 0.184 4.140 3.960 -0.007 0.000 0.279 210 G C -1.757 172.785 174.900 -0.597 0.000 1.297 210 G CA -1.071 43.563 45.100 -0.777 0.000 0.886 210 G HN 0.530 nan 8.290 nan 0.000 0.493 211 E N 0.644 120.660 120.200 -0.306 0.000 2.414 211 E HA 0.255 4.601 4.350 -0.007 0.000 0.263 211 E C 1.509 178.016 176.600 -0.154 0.000 1.000 211 E CA 0.402 56.690 56.400 -0.186 0.000 0.914 211 E CB 0.951 30.595 29.700 -0.094 0.000 0.948 211 E HN 0.466 nan 8.360 nan 0.000 0.444 212 T N 3.541 118.026 114.554 -0.115 0.000 2.665 212 T HA -0.192 4.154 4.350 -0.007 0.000 0.268 212 T C 1.545 176.230 174.700 -0.025 0.000 1.035 212 T CA 1.141 63.197 62.100 -0.073 0.000 1.151 212 T CB 0.062 68.916 68.868 -0.023 0.000 0.862 212 T HN 0.301 nan 8.240 nan 0.000 0.438 213 R N 1.209 121.713 120.500 0.007 0.000 2.193 213 R HA 0.041 4.377 4.340 -0.007 0.000 0.229 213 R C 1.937 178.252 176.300 0.024 0.000 1.110 213 R CA 0.975 57.102 56.100 0.044 0.000 0.988 213 R CB -0.761 29.569 30.300 0.051 0.000 0.871 213 R HN 0.622 nan 8.270 nan 0.000 0.458 214 N N -0.144 118.546 118.700 -0.016 0.000 2.333 214 N HA 0.061 4.797 4.740 -0.007 0.000 0.178 214 N C 1.699 177.189 175.510 -0.033 0.000 1.018 214 N CA 0.453 53.490 53.050 -0.022 0.000 0.882 214 N CB 0.179 38.641 38.487 -0.042 0.000 0.984 214 N HN 0.128 nan 8.380 nan 0.000 0.434 215 I N 0.686 121.218 120.570 -0.064 0.000 2.628 215 I HA -0.017 4.149 4.170 -0.007 0.000 0.255 215 I C 0.467 176.529 176.117 -0.092 0.000 1.119 215 I CA 0.364 61.614 61.300 -0.083 0.000 1.448 215 I CB 0.184 38.109 38.000 -0.125 0.000 1.133 215 I HN 0.024 nan 8.210 nan 0.000 0.438 216 L N 3.517 124.684 121.223 -0.093 0.000 2.415 216 L HA 0.103 4.439 4.340 -0.007 0.000 0.269 216 L C 0.243 177.082 176.870 -0.051 0.000 1.244 216 L CA -0.004 54.728 54.840 -0.180 0.000 1.113 216 L CB -0.900 41.039 42.059 -0.199 0.000 1.352 216 L HN 0.348 nan 8.230 nan 0.000 0.433 217 T N -3.346 111.187 114.554 -0.036 0.000 2.916 217 T HA 0.293 4.639 4.350 -0.007 0.000 0.292 217 T C 1.064 175.818 174.700 0.090 0.000 1.064 217 T CA -0.678 61.478 62.100 0.093 0.000 1.011 217 T CB 1.915 70.818 68.868 0.058 0.000 1.152 217 T HN 0.172 nan 8.240 nan 0.000 0.510 218 S N 0.233 116.037 115.700 0.174 0.000 2.365 218 S HA -0.173 4.293 4.470 -0.007 0.000 0.225 218 S C 1.796 176.454 174.600 0.096 0.000 1.039 218 S CA 1.808 60.112 58.200 0.173 0.000 1.033 218 S CB -0.547 62.766 63.200 0.189 0.000 0.887 218 S HN 0.910 nan 8.310 nan 0.000 0.447 219 E N 1.255 121.493 120.200 0.063 0.000 2.051 219 E HA -0.176 4.170 4.350 -0.007 0.000 0.192 219 E C 1.785 178.383 176.600 -0.003 0.000 0.991 219 E CA 1.347 57.766 56.400 0.031 0.000 0.799 219 E CB -0.226 29.488 29.700 0.023 0.000 0.748 219 E HN 0.601 nan 8.360 nan 0.000 0.449 220 N N -0.139 118.546 118.700 -0.024 0.000 2.142 220 N HA -0.098 4.638 4.740 -0.007 0.000 0.186 220 N C 1.996 177.437 175.510 -0.115 0.000 1.023 220 N CA 0.821 53.828 53.050 -0.072 0.000 0.852 220 N CB 0.024 38.462 38.487 -0.082 0.000 0.998 220 N HN 0.157 nan 8.380 nan 0.000 0.424 221 L N 0.369 121.541 121.223 -0.086 0.000 2.093 221 L HA -0.104 4.232 4.340 -0.007 0.000 0.208 221 L C 2.226 179.109 176.870 0.022 0.000 1.085 221 L CA 0.978 55.781 54.840 -0.062 0.000 0.755 221 L CB -0.595 41.477 42.059 0.022 0.000 0.904 221 L HN 0.193 nan 8.230 nan 0.000 0.435 222 T N -0.021 114.561 114.554 0.045 0.000 2.788 222 T HA -0.155 4.191 4.350 -0.007 0.000 0.268 222 T C 1.983 176.660 174.700 -0.037 0.000 1.044 222 T CA 1.343 63.479 62.100 0.060 0.000 1.139 222 T CB -0.150 68.761 68.868 0.071 0.000 0.867 222 T HN 0.443 nan 8.240 nan 0.000 0.454 223 A N 1.043 123.808 122.820 -0.091 0.000 1.929 223 A HA 0.074 4.390 4.320 -0.007 0.000 0.216 223 A C 2.202 179.554 177.584 -0.386 0.000 1.176 223 A CA 1.001 52.947 52.037 -0.151 0.000 0.628 223 A CB -0.634 18.313 19.000 -0.090 0.000 0.816 223 A HN 0.409 nan 8.150 nan 0.000 0.444 224 L N -1.462 119.519 121.223 -0.404 0.000 2.056 224 L HA 0.058 4.394 4.340 -0.007 0.000 0.207 224 L C 1.832 178.251 176.870 -0.752 0.000 1.078 224 L CA 1.883 56.369 54.840 -0.590 0.000 0.749 224 L CB -0.644 41.000 42.059 -0.691 0.000 0.901 224 L HN 0.367 nan 8.230 nan 0.000 0.433 225 F N -1.116 118.656 119.950 -0.297 0.000 2.776 225 F HA 0.103 4.626 4.527 -0.007 0.000 0.300 225 F C 0.667 176.406 175.800 -0.102 0.000 1.116 225 F CA 0.088 57.990 58.000 -0.163 0.000 1.375 225 F CB -0.108 38.855 39.000 -0.062 0.000 1.109 225 F HN 0.188 nan 8.300 nan 0.000 0.585 226 H N -0.132 119.033 119.070 0.158 0.000 2.776 226 H HA -0.178 4.373 4.556 -0.007 0.000 0.300 226 H C -0.524 174.880 175.328 0.127 0.000 1.161 226 H CA 0.629 56.747 56.048 0.116 0.000 1.147 226 H CB -1.774 28.047 29.762 0.098 0.000 1.366 226 H HN 0.265 nan 8.280 nan 0.000 0.397 227 L N 0.330 121.664 121.223 0.186 0.000 2.505 227 L HA 0.482 4.818 4.340 -0.007 0.000 0.259 227 L C -2.421 174.519 176.870 0.116 0.000 0.952 227 L CA -1.587 53.337 54.840 0.141 0.000 0.840 227 L CB 2.089 44.216 42.059 0.113 0.000 1.358 227 L HN -0.285 nan 8.230 nan 0.000 0.409 228 P HA 0.200 nan 4.420 nan 0.000 0.267 228 P C -1.296 176.102 177.300 0.163 0.000 1.205 228 P CA 0.039 63.214 63.100 0.125 0.000 0.765 228 P CB 0.565 32.330 31.700 0.107 0.000 0.828 229 M N 4.257 123.977 119.600 0.200 0.000 2.326 229 M HA 0.460 4.936 4.480 -0.007 0.000 0.306 229 M C -0.476 176.016 176.300 0.320 0.000 1.054 229 M CA -0.560 54.855 55.300 0.191 0.000 0.922 229 M CB 1.772 34.468 32.600 0.160 0.000 1.632 229 M HN 0.277 nan 8.290 nan 0.000 0.436 230 F N -0.559 119.444 119.950 0.087 0.000 2.565 230 F HA 0.698 5.221 4.527 -0.006 0.000 0.313 230 F C -0.227 175.596 175.800 0.039 0.000 1.091 230 F CA -1.148 56.896 58.000 0.072 0.000 0.915 230 F CB 0.972 39.975 39.000 0.005 0.000 1.208 230 F HN 0.650 nan 8.300 nan 0.000 0.453 231 E N 2.148 122.414 120.200 0.110 0.000 2.338 231 E HA 0.222 4.568 4.350 -0.007 0.000 0.272 231 E C -1.082 175.321 176.600 -0.328 0.000 1.029 231 E CA -0.337 55.870 56.400 -0.322 0.000 0.872 231 E CB 0.784 30.372 29.700 -0.186 0.000 1.015 231 E HN 0.673 nan 8.360 nan 0.000 0.417 232 Q N 2.685 122.080 119.800 -0.675 0.000 2.347 232 Q HA 0.220 4.556 4.340 -0.007 0.000 0.271 232 Q C -1.098 174.511 176.000 -0.653 0.000 1.064 232 Q CA -0.647 54.807 55.803 -0.581 0.000 0.800 232 Q CB 2.315 30.616 28.738 -0.729 0.000 1.304 232 Q HN 0.625 nan 8.270 nan 0.000 0.438 233 Q N 0.377 119.952 119.800 -0.375 0.000 2.221 233 Q HA 0.816 5.152 4.340 -0.007 0.000 0.242 233 Q C -0.916 174.820 176.000 -0.440 0.000 0.940 233 Q CA -0.490 55.074 55.803 -0.400 0.000 0.896 233 Q CB 1.807 30.510 28.738 -0.059 0.000 1.226 233 Q HN 0.673 nan 8.270 nan 0.000 0.463 234 A N 1.379 123.761 122.820 -0.730 0.000 2.601 234 A HA 0.530 4.846 4.320 -0.007 0.000 0.291 234 A C -1.762 175.457 177.584 -0.608 0.000 1.075 234 A CA -0.684 50.953 52.037 -0.668 0.000 0.671 234 A CB 1.929 20.365 19.000 -0.939 0.000 1.277 234 A HN 0.627 nan 8.150 nan 0.000 0.417 235 Q N 0.001 119.689 119.800 -0.188 0.000 2.271 235 Q HA 0.464 4.800 4.340 -0.007 0.000 0.268 235 Q C -2.180 173.969 176.000 0.248 0.000 1.021 235 Q CA -0.374 55.480 55.803 0.084 0.000 0.802 235 Q CB 2.641 31.451 28.738 0.120 0.000 1.282 235 Q HN 0.724 nan 8.270 nan 0.000 0.431 236 Y N 2.985 123.425 120.300 0.232 0.000 2.338 236 Y HA 0.252 4.798 4.550 -0.006 0.000 0.328 236 Y C -0.579 175.392 175.900 0.118 0.000 0.965 236 Y CA -0.538 57.674 58.100 0.187 0.000 1.208 236 Y CB 0.820 39.425 38.460 0.241 0.000 1.132 236 Y HN 0.647 nan 8.280 nan 0.000 0.469 237 K N 6.057 126.247 120.400 -0.349 0.000 3.278 237 K HA -0.319 3.997 4.320 -0.007 0.000 0.270 237 K C 0.251 176.784 176.600 -0.112 0.000 0.955 237 K CA 1.331 57.424 56.287 -0.324 0.000 0.723 237 K CB -0.931 31.228 32.500 -0.568 0.000 1.382 237 K HN 1.065 nan 8.250 nan 0.000 0.461 238 E N -2.137 118.054 120.200 -0.015 0.000 3.975 238 E HA -0.196 4.150 4.350 -0.007 0.000 0.342 238 E C -0.846 175.819 176.600 0.109 0.000 0.677 238 E CA 1.294 57.718 56.400 0.041 0.000 1.238 238 E CB -0.769 28.938 29.700 0.012 0.000 1.665 238 E HN 0.452 nan 8.360 nan 0.000 0.429 239 S N 0.563 116.353 115.700 0.150 0.000 2.430 239 S HA 0.373 4.839 4.470 -0.007 0.000 0.289 239 S C -0.431 174.387 174.600 0.363 0.000 1.143 239 S CA -0.494 57.850 58.200 0.240 0.000 1.067 239 S CB 0.305 63.646 63.200 0.235 0.000 0.964 239 S HN 0.264 nan 8.310 nan 0.000 0.485 240 F N 5.966 126.024 119.950 0.180 0.000 2.389 240 F HA 0.681 5.205 4.527 -0.006 0.000 0.337 240 F C -0.434 175.529 175.800 0.271 0.000 1.112 240 F CA -0.736 57.347 58.000 0.139 0.000 1.192 240 F CB 0.367 39.399 39.000 0.054 0.000 1.185 240 F HN 0.569 nan 8.300 nan 0.000 0.552 241 F N 1.716 121.080 119.950 -0.976 0.000 2.744 241 F HA 0.585 5.108 4.527 -0.006 0.000 0.311 241 F C -1.397 173.930 175.800 -0.787 0.000 1.144 241 F CA -0.747 56.851 58.000 -0.670 0.000 0.938 241 F CB 0.777 39.636 39.000 -0.234 0.000 1.292 241 F HN 0.605 nan 8.300 nan 0.000 0.444 242 T N -0.677 113.693 114.554 -0.306 0.000 2.912 242 T HA 0.857 5.203 4.350 -0.007 0.000 0.288 242 T C -1.200 173.408 174.700 -0.154 0.000 1.030 242 T CA -0.360 61.505 62.100 -0.392 0.000 1.020 242 T CB 1.765 70.426 68.868 -0.345 0.000 1.056 242 T HN 1.369 nan 8.240 nan 0.000 0.480 243 H N -0.586 118.207 119.070 -0.462 0.000 2.990 243 H HA 0.715 5.267 4.556 -0.007 0.000 0.336 243 H C -1.983 172.903 175.328 -0.736 0.000 1.306 243 H CA -1.394 54.433 56.048 -0.367 0.000 1.118 243 H CB 0.871 30.604 29.762 -0.049 0.000 1.856 243 H HN 0.544 nan 8.280 nan 0.000 0.538 244 F N 0.938 120.846 119.950 -0.070 0.000 2.482 244 F HA 0.489 5.012 4.527 -0.007 0.000 0.331 244 F C -0.369 175.282 175.800 -0.249 0.000 1.115 244 F CA -1.173 56.701 58.000 -0.209 0.000 0.955 244 F CB 2.385 41.319 39.000 -0.110 0.000 1.136 244 F HN 0.573 nan 8.300 nan 0.000 0.452 245 V N 4.438 124.099 119.914 -0.422 0.000 2.448 245 V HA 0.705 4.821 4.120 -0.007 0.000 0.295 245 V C -2.628 173.174 176.094 -0.487 0.000 1.025 245 V CA -2.626 59.377 62.300 -0.495 0.000 0.859 245 V CB 1.898 33.343 31.823 -0.629 0.000 0.988 245 V HN 0.541 nan 8.190 nan 0.000 0.431 246 P HA 0.191 nan 4.420 nan 0.000 0.281 246 P C -0.736 176.341 177.300 -0.372 0.000 1.252 246 P CA -0.352 62.518 63.100 -0.384 0.000 0.778 246 P CB 1.391 32.745 31.700 -0.577 0.000 0.895 247 L N 6.004 127.149 121.223 -0.130 0.000 2.358 247 L HA 0.278 4.614 4.340 -0.007 0.000 0.274 247 L C -0.491 176.355 176.870 -0.039 0.000 1.136 247 L CA -0.809 54.046 54.840 0.024 0.000 0.970 247 L CB -1.271 40.904 42.059 0.194 0.000 1.314 247 L HN 0.352 nan 8.230 nan 0.000 0.427 248 Y N 3.123 123.477 120.300 0.090 0.000 2.425 248 Y HA -0.062 4.485 4.550 -0.006 0.000 0.331 248 Y C 1.589 177.526 175.900 0.061 0.000 1.157 248 Y CA 0.101 58.238 58.100 0.063 0.000 1.372 248 Y CB 0.866 39.352 38.460 0.045 0.000 1.253 248 Y HN 0.498 nan 8.280 nan 0.000 0.536 249 K N 0.720 121.251 120.400 0.219 0.000 2.113 249 K HA -0.215 4.101 4.320 -0.007 0.000 0.208 249 K C 1.713 178.382 176.600 0.115 0.000 1.047 249 K CA 1.986 58.353 56.287 0.133 0.000 0.928 249 K CB -0.158 32.404 32.500 0.104 0.000 0.716 249 K HN 0.913 nan 8.250 nan 0.000 0.446 250 T N -0.924 113.705 114.554 0.126 0.000 3.072 250 T HA -0.031 4.315 4.350 -0.007 0.000 0.266 250 T C 1.800 176.557 174.700 0.095 0.000 1.127 250 T CA 0.541 62.691 62.100 0.084 0.000 1.107 250 T CB -0.125 68.770 68.868 0.045 0.000 0.910 250 T HN 0.143 nan 8.240 nan 0.000 0.513 251 L N -0.444 120.864 121.223 0.142 0.000 2.156 251 L HA 0.132 4.468 4.340 -0.007 0.000 0.208 251 L C 1.033 177.957 176.870 0.090 0.000 1.095 251 L CA 0.181 55.100 54.840 0.131 0.000 0.770 251 L CB -0.529 41.635 42.059 0.174 0.000 0.914 251 L HN 0.236 nan 8.230 nan 0.000 0.439 252 L N 0.000 121.271 121.223 0.080 0.000 2.949 252 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 252 L CA 0.000 54.871 54.840 0.052 0.000 0.813 252 L CB 0.000 42.086 42.059 0.045 0.000 0.961 252 L HN 0.000 nan 8.230 nan 0.000 0.502