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 1du4_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVSQDLFNQF NLFAQYSAAA YcGKNNDAPA GTNITcTGNA cPEVEKADAT DATA SEQUENCE FLYSFEDSGV GDVTGFLALD NTNKLIVLSF RGSRSIENWI GNLNFDLKEI DATA SEQUENCE NDICSGCRGH DGFTSSWRSV ADTLRQKVED AVREHPDYRV VFTGHSLGGA DATA SEQUENCE LATVAGADLR GNGYDIDVFS YGAPRVGNRA FAEFLTVQTG GTLYRITHTN DATA SEQUENCE DIVPRLPPRE FGYSHSSPEY WIKSGTLVPV TRNDIVKIEG IDATGGNNQP DATA SEQUENCE NIPDIPAHLW YFGLIGTcL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.691 176.600 0.151 0.000 1.382 1 E CA 0.000 56.467 56.400 0.111 0.000 0.976 1 E CB 0.000 29.782 29.700 0.137 0.000 0.812 2 V N 1.447 121.459 119.914 0.162 0.000 2.881 2 V HA 0.777 4.897 4.120 0.000 0.000 0.316 2 V C 0.515 176.654 176.094 0.076 0.000 1.070 2 V CA -0.282 62.114 62.300 0.160 0.000 0.976 2 V CB 1.712 33.653 31.823 0.197 0.000 1.038 2 V HN 0.298 nan 8.190 nan 0.000 0.446 3 S N 1.513 117.236 115.700 0.038 0.000 2.600 3 S HA 0.155 4.625 4.470 0.000 0.000 0.265 3 S C 0.923 175.528 174.600 0.009 0.000 1.325 3 S CA 0.705 58.912 58.200 0.012 0.000 1.002 3 S CB 1.067 64.271 63.200 0.006 0.000 0.921 3 S HN 1.008 nan 8.310 nan 0.000 0.554 4 Q N 0.537 120.338 119.800 0.001 0.000 2.170 4 Q HA -0.113 4.227 4.340 0.000 0.000 0.203 4 Q C 1.492 177.513 176.000 0.036 0.000 0.976 4 Q CA 2.310 58.126 55.803 0.021 0.000 0.858 4 Q CB -0.614 28.117 28.738 -0.013 0.000 0.907 4 Q HN 0.934 nan 8.270 nan 0.000 0.433 5 D N -1.231 119.159 120.400 -0.018 0.000 2.149 5 D HA -0.128 4.512 4.640 0.000 0.000 0.201 5 D C 1.588 177.808 176.300 -0.134 0.000 0.972 5 D CA 0.656 54.624 54.000 -0.054 0.000 0.835 5 D CB -0.084 40.691 40.800 -0.042 0.000 0.966 5 D HN 0.303 nan 8.370 nan 0.000 0.476 6 L N -0.238 120.867 121.223 -0.197 0.000 2.017 6 L HA -0.031 4.309 4.340 0.000 0.000 0.208 6 L C 1.984 178.429 176.870 -0.707 0.000 1.073 6 L CA 1.473 56.020 54.840 -0.489 0.000 0.745 6 L CB -1.077 40.663 42.059 -0.532 0.000 0.894 6 L HN 0.118 nan 8.230 nan 0.000 0.432 7 F N 0.684 120.344 119.950 -0.483 0.000 2.065 7 F HA -0.326 4.201 4.527 0.000 0.000 0.298 7 F C 2.350 178.008 175.800 -0.236 0.000 1.112 7 F CA 2.141 59.984 58.000 -0.263 0.000 1.212 7 F CB -0.528 38.421 39.000 -0.084 0.000 0.975 7 F HN 0.263 nan 8.300 nan 0.000 0.476 8 N N 0.455 119.044 118.700 -0.184 0.000 2.104 8 N HA -0.206 4.534 4.740 0.000 0.000 0.190 8 N C 1.823 177.056 175.510 -0.461 0.000 1.024 8 N CA 1.806 54.689 53.050 -0.279 0.000 0.853 8 N CB -0.666 37.746 38.487 -0.125 0.000 1.008 8 N HN 0.559 nan 8.380 nan 0.000 0.424 9 Q N -0.409 119.148 119.800 -0.404 0.000 2.050 9 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 9 Q C 1.708 177.455 176.000 -0.422 0.000 0.980 9 Q CA 0.941 56.480 55.803 -0.439 0.000 0.840 9 Q CB -0.245 28.402 28.738 -0.152 0.000 0.898 9 Q HN 0.300 nan 8.270 nan 0.000 0.424 10 F N 1.391 121.073 119.950 -0.445 0.000 2.161 10 F HA -0.182 4.345 4.527 0.000 0.000 0.300 10 F C 2.114 177.334 175.800 -0.967 0.000 1.089 10 F CA 1.215 58.987 58.000 -0.380 0.000 1.282 10 F CB -1.095 37.836 39.000 -0.114 0.000 1.010 10 F HN 0.176 nan 8.300 nan 0.000 0.485 11 N N 0.396 118.342 118.700 -1.257 0.000 2.216 11 N HA -0.144 4.596 4.740 0.000 0.000 0.183 11 N C 1.748 176.764 175.510 -0.824 0.000 1.017 11 N CA 0.658 52.870 53.050 -1.397 0.000 0.861 11 N CB -0.177 37.642 38.487 -1.113 0.000 0.986 11 N HN 0.203 nan 8.380 nan 0.000 0.428 12 L N -0.749 120.016 121.223 -0.763 0.000 2.095 12 L HA 0.160 4.500 4.340 0.000 0.000 0.204 12 L C 1.294 177.780 176.870 -0.640 0.000 1.080 12 L CA 1.508 55.913 54.840 -0.726 0.000 0.759 12 L CB -0.659 40.907 42.059 -0.822 0.000 0.914 12 L HN 0.066 nan 8.230 nan 0.000 0.439 13 F N 0.027 119.807 119.950 -0.285 0.000 2.407 13 F HA 0.085 4.612 4.527 -0.000 0.000 0.299 13 F C 2.498 178.126 175.800 -0.286 0.000 1.097 13 F CA 0.692 58.603 58.000 -0.147 0.000 1.422 13 F CB -1.460 37.364 39.000 -0.293 0.000 1.067 13 F HN 0.175 nan 8.300 nan 0.000 0.539 14 A N 0.184 122.660 122.820 -0.573 0.000 1.908 14 A HA -0.247 4.073 4.320 0.000 0.000 0.218 14 A C 2.188 179.501 177.584 -0.453 0.000 1.181 14 A CA 1.765 53.239 52.037 -0.938 0.000 0.627 14 A CB -0.786 17.780 19.000 -0.723 0.000 0.818 14 A HN 0.454 nan 8.150 nan 0.000 0.445 15 Q N -1.855 117.721 119.800 -0.374 0.000 2.119 15 Q HA -0.175 4.165 4.340 0.000 0.000 0.201 15 Q C 1.943 177.820 176.000 -0.206 0.000 0.972 15 Q CA 1.629 57.248 55.803 -0.306 0.000 0.847 15 Q CB -0.353 28.164 28.738 -0.368 0.000 0.903 15 Q HN 0.803 nan 8.270 nan 0.000 0.433 16 Y N 0.888 121.129 120.300 -0.098 0.000 2.181 16 Y HA -0.226 4.324 4.550 -0.000 0.000 0.288 16 Y C 2.704 178.630 175.900 0.043 0.000 1.146 16 Y CA 1.434 59.575 58.100 0.068 0.000 1.164 16 Y CB -0.204 38.326 38.460 0.118 0.000 0.982 16 Y HN 0.031 nan 8.280 nan 0.000 0.515 17 S N -0.315 115.455 115.700 0.117 0.000 2.356 17 S HA -0.241 4.229 4.470 0.000 0.000 0.223 17 S C 2.343 177.003 174.600 0.101 0.000 1.032 17 S CA 1.082 59.322 58.200 0.067 0.000 1.005 17 S CB -0.728 62.488 63.200 0.028 0.000 0.867 17 S HN 0.525 nan 8.310 nan 0.000 0.449 18 A N 1.540 124.372 122.820 0.020 0.000 1.933 18 A HA 0.098 4.418 4.320 0.000 0.000 0.218 18 A C 2.341 180.019 177.584 0.157 0.000 1.175 18 A CA 1.680 53.757 52.037 0.066 0.000 0.628 18 A CB -1.039 17.888 19.000 -0.122 0.000 0.814 18 A HN 0.516 nan 8.150 nan 0.000 0.444 19 A N -0.031 122.863 122.820 0.123 0.000 1.940 19 A HA 0.123 4.443 4.320 0.000 0.000 0.219 19 A C 2.455 180.200 177.584 0.269 0.000 1.176 19 A CA 2.001 54.129 52.037 0.152 0.000 0.631 19 A CB -0.975 18.107 19.000 0.136 0.000 0.814 19 A HN 1.138 nan 8.150 nan 0.000 0.446 20 A N -1.480 121.547 122.820 0.344 0.000 2.024 20 A HA -0.132 4.188 4.320 0.000 0.000 0.220 20 A C 1.998 179.567 177.584 -0.025 0.000 1.164 20 A CA 1.626 53.764 52.037 0.167 0.000 0.643 20 A CB -0.771 18.155 19.000 -0.123 0.000 0.806 20 A HN 0.638 nan 8.150 nan 0.000 0.451 21 Y N -0.561 119.768 120.300 0.049 0.000 2.314 21 Y HA -0.054 4.496 4.550 0.000 0.000 0.293 21 Y C 1.493 177.400 175.900 0.011 0.000 1.129 21 Y CA -0.056 58.055 58.100 0.020 0.000 1.201 21 Y CB -0.733 37.728 38.460 0.001 0.000 0.999 21 Y HN 0.204 nan 8.280 nan 0.000 0.541 22 c N 1.738 120.432 118.600 0.155 0.000 2.601 22 c HA 0.043 4.613 4.570 0.000 0.000 0.405 22 c C 2.296 176.408 174.090 0.037 0.000 1.441 22 c CA 0.175 56.548 56.329 0.073 0.000 1.555 22 c CB -0.328 42.205 42.510 0.038 0.000 2.450 22 c HN 0.778 nan 8.230 nan 0.000 0.614 23 G N 3.468 112.281 108.800 0.022 0.000 2.469 23 G HA2 -0.298 3.662 3.960 0.000 0.000 0.219 23 G HA3 -0.298 3.662 3.960 0.000 0.000 0.219 23 G C 1.607 176.480 174.900 -0.046 0.000 1.150 23 G CA 1.235 46.330 45.100 -0.008 0.000 0.763 23 G HN 0.860 nan 8.290 nan 0.000 0.561 24 K N 0.660 121.034 120.400 -0.044 0.000 2.360 24 K HA -0.016 4.304 4.320 0.000 0.000 0.201 24 K C 1.636 178.159 176.600 -0.130 0.000 1.046 24 K CA 1.411 57.653 56.287 -0.075 0.000 0.945 24 K CB -0.139 32.334 32.500 -0.046 0.000 0.750 24 K HN 0.189 nan 8.250 nan 0.000 0.464 25 N N 0.596 119.245 118.700 -0.083 0.000 2.398 25 N HA -0.005 4.735 4.740 0.000 0.000 0.188 25 N C -0.040 175.343 175.510 -0.211 0.000 1.122 25 N CA 0.638 53.635 53.050 -0.089 0.000 0.866 25 N CB 0.110 38.628 38.487 0.052 0.000 0.970 25 N HN 0.506 nan 8.380 nan 0.000 0.462 26 N N -0.251 118.328 118.700 -0.200 0.000 2.236 26 N HA 0.059 4.799 4.740 0.000 0.000 0.196 26 N C -0.656 174.697 175.510 -0.263 0.000 1.114 26 N CA 0.121 53.031 53.050 -0.233 0.000 0.859 26 N CB 0.692 39.080 38.487 -0.166 0.000 0.982 26 N HN -0.081 nan 8.380 nan 0.000 0.493 27 D N 0.401 120.623 120.400 -0.296 0.000 3.453 27 D HA 0.224 4.864 4.640 0.000 0.000 0.312 27 D C -1.101 175.015 176.300 -0.306 0.000 1.349 27 D CA -0.052 53.792 54.000 -0.260 0.000 0.739 27 D CB 0.371 41.079 40.800 -0.155 0.000 1.312 27 D HN 0.159 nan 8.370 nan 0.000 0.628 28 A N 0.864 123.376 122.820 -0.513 0.000 2.320 28 A HA 0.803 5.123 4.320 0.000 0.000 0.334 28 A C -2.439 174.902 177.584 -0.405 0.000 1.147 28 A CA -1.300 50.420 52.037 -0.528 0.000 0.820 28 A CB 0.806 19.205 19.000 -1.002 0.000 1.218 28 A HN -0.064 nan 8.150 nan 0.000 0.482 29 P HA 0.333 nan 4.420 nan 0.000 0.269 29 P C -0.032 177.260 177.300 -0.013 0.000 1.209 29 P CA 0.108 63.156 63.100 -0.086 0.000 0.776 29 P CB 0.627 32.306 31.700 -0.035 0.000 0.876 30 A N 2.347 125.192 122.820 0.043 0.000 2.520 30 A HA 0.422 4.742 4.320 0.000 0.000 0.235 30 A C 1.591 179.247 177.584 0.120 0.000 1.065 30 A CA 0.814 52.924 52.037 0.121 0.000 0.764 30 A CB -1.197 17.877 19.000 0.125 0.000 1.002 30 A HN 0.867 nan 8.150 nan 0.000 0.502 31 G N 0.998 109.887 108.800 0.148 0.000 2.320 31 G HA2 -0.244 3.716 3.960 0.000 0.000 0.242 31 G HA3 -0.244 3.716 3.960 0.000 0.000 0.242 31 G C 0.710 175.673 174.900 0.106 0.000 1.033 31 G CA 0.674 45.840 45.100 0.109 0.000 0.620 31 G HN 1.241 nan 8.290 nan 0.000 0.517 32 T N 2.644 117.290 114.554 0.154 0.000 2.855 32 T HA 0.326 4.676 4.350 0.000 0.000 0.322 32 T C 0.657 175.437 174.700 0.134 0.000 1.088 32 T CA 0.359 62.557 62.100 0.162 0.000 1.104 32 T CB 0.288 69.285 68.868 0.214 0.000 0.996 32 T HN 0.467 nan 8.240 nan 0.000 0.549 33 N N 1.574 120.298 118.700 0.040 0.000 2.529 33 N HA 0.258 4.998 4.740 0.000 0.000 0.278 33 N C -0.444 174.956 175.510 -0.183 0.000 1.146 33 N CA -0.377 52.617 53.050 -0.094 0.000 0.980 33 N CB 1.146 39.590 38.487 -0.072 0.000 1.124 33 N HN 0.447 nan 8.380 nan 0.000 0.458 34 I N 1.502 121.805 120.570 -0.446 0.000 2.352 34 I HA 0.082 4.252 4.170 0.000 0.000 0.290 34 I C 0.635 176.575 176.117 -0.296 0.000 1.036 34 I CA -0.115 60.837 61.300 -0.581 0.000 1.336 34 I CB 0.692 38.138 38.000 -0.924 0.000 1.407 34 I HN 0.510 nan 8.210 nan 0.000 0.497 35 T N 2.366 116.820 114.554 -0.166 0.000 2.893 35 T HA 0.617 4.967 4.350 0.000 0.000 0.291 35 T C -0.734 173.905 174.700 -0.103 0.000 1.028 35 T CA -0.740 61.285 62.100 -0.127 0.000 0.995 35 T CB 1.497 70.319 68.868 -0.077 0.000 1.051 35 T HN 0.511 nan 8.240 nan 0.000 0.470 36 c N 2.974 121.512 118.600 -0.104 0.000 2.408 36 c HA 0.785 5.355 4.570 0.000 0.000 0.321 36 c C 1.088 175.141 174.090 -0.062 0.000 1.245 36 c CA -0.783 55.499 56.329 -0.079 0.000 1.523 36 c CB 0.758 43.212 42.510 -0.094 0.000 2.178 36 c HN 1.146 nan 8.230 nan 0.000 0.488 37 T N -0.654 113.876 114.554 -0.041 0.000 2.828 37 T HA 0.520 4.870 4.350 0.000 0.000 0.290 37 T C 1.155 175.833 174.700 -0.036 0.000 1.019 37 T CA 0.611 62.691 62.100 -0.034 0.000 1.031 37 T CB 0.893 69.749 68.868 -0.021 0.000 1.001 37 T HN 2.063 nan 8.240 nan 0.000 0.531 38 G N 1.375 110.157 108.800 -0.030 0.000 2.143 38 G HA2 -0.312 3.648 3.960 0.000 0.000 0.248 38 G HA3 -0.312 3.648 3.960 0.000 0.000 0.248 38 G C 0.243 175.121 174.900 -0.037 0.000 0.991 38 G CA 0.038 45.122 45.100 -0.027 0.000 0.689 38 G HN 1.277 nan 8.290 nan 0.000 0.522 39 N N -2.335 116.336 118.700 -0.048 0.000 2.714 39 N HA -0.130 4.610 4.740 0.000 0.000 0.253 39 N C 1.113 176.575 175.510 -0.080 0.000 1.024 39 N CA 1.910 54.924 53.050 -0.060 0.000 0.726 39 N CB -1.284 37.177 38.487 -0.042 0.000 0.908 39 N HN 1.575 nan 8.380 nan 0.000 0.542 40 A N -1.098 121.665 122.820 -0.096 0.000 2.343 40 A HA 0.354 4.674 4.320 0.000 0.000 0.223 40 A C 1.126 178.613 177.584 -0.161 0.000 1.214 40 A CA 0.798 52.761 52.037 -0.124 0.000 0.900 40 A CB 0.214 19.151 19.000 -0.105 0.000 0.942 40 A HN 1.019 nan 8.150 nan 0.000 0.507 41 c N -3.032 115.466 118.600 -0.170 0.000 3.327 41 c HA 0.470 5.040 4.570 0.000 0.000 0.192 41 c C -1.567 172.383 174.090 -0.234 0.000 1.603 41 c CA -1.224 54.968 56.329 -0.229 0.000 1.222 41 c CB 0.239 42.596 42.510 -0.256 0.000 1.981 41 c HN 0.238 nan 8.230 nan 0.000 0.563 42 P HA -0.125 nan 4.420 nan 0.000 0.218 42 P C 1.443 178.625 177.300 -0.196 0.000 1.149 42 P CA 1.860 64.859 63.100 -0.169 0.000 0.817 42 P CB 0.277 31.899 31.700 -0.130 0.000 0.785 43 E N -0.222 119.835 120.200 -0.238 0.000 2.204 43 E HA -0.056 4.294 4.350 0.000 0.000 0.194 43 E C 2.177 178.591 176.600 -0.311 0.000 0.989 43 E CA 0.615 56.859 56.400 -0.259 0.000 0.824 43 E CB -0.873 28.651 29.700 -0.294 0.000 0.756 43 E HN 0.165 nan 8.360 nan 0.000 0.477 44 V N 1.531 121.202 119.914 -0.406 0.000 2.323 44 V HA -0.201 3.919 4.120 0.000 0.000 0.244 44 V C 2.133 178.039 176.094 -0.313 0.000 1.041 44 V CA 1.634 63.633 62.300 -0.502 0.000 1.025 44 V CB -0.358 31.043 31.823 -0.703 0.000 0.656 44 V HN 0.221 nan 8.190 nan 0.000 0.451 45 E N 0.033 120.079 120.200 -0.257 0.000 2.106 45 E HA -0.271 4.079 4.350 0.000 0.000 0.192 45 E C 2.190 178.701 176.600 -0.149 0.000 0.984 45 E CA 1.231 57.518 56.400 -0.189 0.000 0.806 45 E CB -0.130 29.474 29.700 -0.159 0.000 0.750 45 E HN 0.477 nan 8.360 nan 0.000 0.458 46 K N 1.181 121.492 120.400 -0.148 0.000 2.103 46 K HA -0.099 4.221 4.320 0.000 0.000 0.207 46 K C 0.756 177.290 176.600 -0.110 0.000 1.048 46 K CA 0.993 57.209 56.287 -0.119 0.000 0.930 46 K CB -0.023 32.404 32.500 -0.122 0.000 0.716 46 K HN 0.067 nan 8.250 nan 0.000 0.444 47 A N 0.807 123.551 122.820 -0.126 0.000 2.280 47 A HA 0.069 4.389 4.320 0.000 0.000 0.268 47 A C -0.376 177.157 177.584 -0.084 0.000 1.111 47 A CA -0.207 51.771 52.037 -0.098 0.000 0.814 47 A CB 0.278 19.224 19.000 -0.090 0.000 1.093 47 A HN 0.325 nan 8.150 nan 0.000 0.498 48 D N 0.444 120.807 120.400 -0.062 0.000 2.619 48 D HA 0.427 5.067 4.640 0.000 0.000 0.224 48 D C -0.192 176.077 176.300 -0.052 0.000 1.133 48 D CA 0.402 54.373 54.000 -0.048 0.000 1.017 48 D CB -0.474 40.312 40.800 -0.023 0.000 1.077 48 D HN 0.625 nan 8.370 nan 0.000 0.503 49 A N 2.499 125.268 122.820 -0.086 0.000 2.273 49 A HA 0.587 4.907 4.320 0.000 0.000 0.320 49 A C 0.360 177.832 177.584 -0.187 0.000 1.358 49 A CA -0.612 51.366 52.037 -0.099 0.000 0.910 49 A CB 0.391 19.331 19.000 -0.100 0.000 1.159 49 A HN 0.393 nan 8.150 nan 0.000 0.526 50 T N -0.810 113.654 114.554 -0.149 0.000 2.942 50 T HA 0.746 5.096 4.350 0.000 0.000 0.289 50 T C -0.390 174.195 174.700 -0.191 0.000 1.044 50 T CA -0.614 61.383 62.100 -0.172 0.000 1.023 50 T CB 0.792 69.644 68.868 -0.027 0.000 1.123 50 T HN 0.192 nan 8.240 nan 0.000 0.512 51 F N 0.708 120.651 119.950 -0.011 0.000 2.399 51 F HA 0.464 4.991 4.527 -0.000 0.000 0.342 51 F C 1.116 176.962 175.800 0.076 0.000 1.106 51 F CA -0.879 57.130 58.000 0.017 0.000 1.196 51 F CB 0.690 39.670 39.000 -0.034 0.000 1.163 51 F HN 0.437 nan 8.300 nan 0.000 0.547 52 L N 1.669 123.102 121.223 0.350 0.000 2.515 52 L HA 0.186 4.526 4.340 0.000 0.000 0.202 52 L C -0.987 176.101 176.870 0.363 0.000 1.056 52 L CA 0.052 55.062 54.840 0.284 0.000 0.847 52 L CB 0.415 42.615 42.059 0.236 0.000 1.131 52 L HN 0.505 nan 8.230 nan 0.000 0.484 53 Y N -0.411 120.043 120.300 0.257 0.000 2.441 53 Y HA 0.522 5.072 4.550 -0.000 0.000 0.334 53 Y C -0.931 175.156 175.900 0.313 0.000 1.061 53 Y CA -1.178 57.061 58.100 0.232 0.000 1.032 53 Y CB 2.045 40.622 38.460 0.196 0.000 1.266 53 Y HN -0.259 nan 8.280 nan 0.000 0.441 54 S N 6.445 121.862 115.700 -0.471 0.000 2.500 54 S HA 0.876 5.346 4.470 0.000 0.000 0.301 54 S C -1.490 172.790 174.600 -0.533 0.000 1.092 54 S CA -0.418 57.525 58.200 -0.428 0.000 1.030 54 S CB 0.312 63.211 63.200 -0.502 0.000 1.031 54 S HN 0.549 nan 8.310 nan 0.000 0.483 55 F N 1.423 121.118 119.950 -0.425 0.000 2.645 55 F HA 0.844 5.371 4.527 -0.000 0.000 0.310 55 F C -0.745 174.981 175.800 -0.124 0.000 1.102 55 F CA -0.867 56.956 58.000 -0.294 0.000 0.952 55 F CB 1.442 40.326 39.000 -0.194 0.000 1.326 55 F HN 0.526 nan 8.300 nan 0.000 0.456 56 E N 0.928 121.185 120.200 0.095 0.000 2.354 56 E HA 0.209 4.559 4.350 0.000 0.000 0.283 56 E C -1.643 175.018 176.600 0.101 0.000 0.938 56 E CA -0.675 55.754 56.400 0.048 0.000 0.777 56 E CB 1.853 31.534 29.700 -0.031 0.000 1.222 56 E HN 0.751 nan 8.360 nan 0.000 0.423 57 D N 1.155 121.618 120.400 0.106 0.000 2.740 57 D HA -0.161 4.479 4.640 0.000 0.000 0.231 57 D C -0.836 175.534 176.300 0.116 0.000 1.194 57 D CA 1.328 55.390 54.000 0.103 0.000 0.673 57 D CB -1.065 39.776 40.800 0.069 0.000 0.995 57 D HN 0.341 nan 8.370 nan 0.000 0.411 58 S N -1.163 114.633 115.700 0.160 0.000 2.608 58 S HA 0.677 5.147 4.470 0.000 0.000 0.291 58 S C 1.087 175.746 174.600 0.099 0.000 1.146 58 S CA 0.534 58.814 58.200 0.134 0.000 1.043 58 S CB 1.666 64.970 63.200 0.174 0.000 1.037 58 S HN 0.789 nan 8.310 nan 0.000 0.520 59 G N 2.263 111.095 108.800 0.053 0.000 2.574 59 G HA2 -0.241 3.719 3.960 0.000 0.000 0.282 59 G HA3 -0.241 3.719 3.960 0.000 0.000 0.282 59 G C 0.808 175.738 174.900 0.050 0.000 1.257 59 G CA 0.142 45.261 45.100 0.032 0.000 0.956 59 G HN 0.963 nan 8.290 nan 0.000 0.560 60 V N 1.046 120.990 119.914 0.052 0.000 2.379 60 V HA 0.239 4.359 4.120 0.000 0.000 0.243 60 V C 2.769 178.918 176.094 0.092 0.000 1.035 60 V CA 2.670 65.007 62.300 0.061 0.000 1.035 60 V CB -0.336 31.518 31.823 0.051 0.000 0.673 60 V HN 1.479 nan 8.190 nan 0.000 0.457 61 G N -0.629 108.245 108.800 0.123 0.000 3.440 61 G HA2 0.134 4.094 3.960 0.000 0.000 0.263 61 G HA3 0.134 4.094 3.960 0.000 0.000 0.263 61 G C -0.109 174.880 174.900 0.147 0.000 1.236 61 G CA 0.010 45.204 45.100 0.156 0.000 0.927 61 G HN 0.535 nan 8.290 nan 0.000 0.530 62 D N -0.468 120.009 120.400 0.128 0.000 2.697 62 D HA -0.160 4.480 4.640 0.000 0.000 0.238 62 D C 0.582 176.972 176.300 0.150 0.000 1.152 62 D CA 0.432 54.505 54.000 0.123 0.000 0.666 62 D CB -1.545 39.316 40.800 0.102 0.000 1.037 62 D HN 0.211 nan 8.370 nan 0.000 0.423 63 V N 0.650 120.687 119.914 0.206 0.000 2.450 63 V HA 0.204 4.324 4.120 0.000 0.000 0.281 63 V C 1.099 177.438 176.094 0.408 0.000 1.019 63 V CA 0.690 63.183 62.300 0.321 0.000 1.062 63 V CB 1.091 33.134 31.823 0.367 0.000 0.979 63 V HN 0.264 nan 8.190 nan 0.000 0.477 64 T N 3.629 118.348 114.554 0.275 0.000 2.900 64 T HA 0.859 5.209 4.350 0.000 0.000 0.295 64 T C 0.268 174.756 174.700 -0.352 0.000 1.044 64 T CA 0.196 62.283 62.100 -0.022 0.000 0.995 64 T CB 1.978 70.808 68.868 -0.064 0.000 1.072 64 T HN 1.170 nan 8.240 nan 0.000 0.473 65 G N 1.324 109.567 108.800 -0.928 0.000 2.356 65 G HA2 0.439 4.399 3.960 0.000 0.000 0.266 65 G HA3 0.439 4.399 3.960 0.000 0.000 0.266 65 G C -2.193 172.016 174.900 -1.153 0.000 1.312 65 G CA -0.378 44.184 45.100 -0.897 0.000 0.922 65 G HN 1.089 nan 8.290 nan 0.000 0.480 66 F N -1.856 117.660 119.950 -0.723 0.000 2.693 66 F HA 0.844 5.371 4.527 0.000 0.000 0.309 66 F C -1.602 174.224 175.800 0.044 0.000 1.129 66 F CA -1.464 56.385 58.000 -0.251 0.000 0.948 66 F CB 1.695 40.751 39.000 0.093 0.000 1.315 66 F HN 0.767 nan 8.300 nan 0.000 0.447 67 L N 2.796 124.297 121.223 0.462 0.000 2.325 67 L HA 0.941 5.281 4.340 0.000 0.000 0.281 67 L C -0.837 176.270 176.870 0.396 0.000 1.004 67 L CA -0.531 54.500 54.840 0.319 0.000 0.823 67 L CB 0.981 43.230 42.059 0.316 0.000 1.236 67 L HN 1.091 nan 8.230 nan 0.000 0.415 68 A N 4.663 127.663 122.820 0.300 0.000 2.384 68 A HA 0.801 5.121 4.320 0.000 0.000 0.312 68 A C -1.640 176.007 177.584 0.105 0.000 1.113 68 A CA -0.631 51.539 52.037 0.221 0.000 0.779 68 A CB 1.467 20.651 19.000 0.307 0.000 1.307 68 A HN 0.725 nan 8.150 nan 0.000 0.436 69 L N 1.132 122.390 121.223 0.059 0.000 2.313 69 L HA 0.610 4.950 4.340 0.000 0.000 0.283 69 L C -1.141 175.736 176.870 0.012 0.000 1.013 69 L CA -0.084 54.770 54.840 0.024 0.000 0.816 69 L CB 1.626 43.673 42.059 -0.020 0.000 1.236 69 L HN 0.658 nan 8.230 nan 0.000 0.419 70 D N 3.252 123.645 120.400 -0.012 0.000 2.446 70 D HA 0.234 4.874 4.640 0.000 0.000 0.251 70 D C 0.169 176.380 176.300 -0.148 0.000 1.137 70 D CA -0.215 53.760 54.000 -0.041 0.000 0.890 70 D CB 0.732 41.535 40.800 0.005 0.000 1.071 70 D HN 0.511 nan 8.370 nan 0.000 0.528 71 N N 1.414 120.078 118.700 -0.060 0.000 2.309 71 N HA -0.098 4.642 4.740 0.000 0.000 0.182 71 N C 1.332 176.780 175.510 -0.104 0.000 1.018 71 N CA 0.851 53.879 53.050 -0.037 0.000 0.876 71 N CB 0.216 38.750 38.487 0.078 0.000 0.972 71 N HN 0.414 nan 8.380 nan 0.000 0.434 72 T N 1.381 115.879 114.554 -0.093 0.000 2.701 72 T HA -0.015 4.335 4.350 0.000 0.000 0.263 72 T C 1.462 176.088 174.700 -0.123 0.000 1.040 72 T CA 0.918 62.965 62.100 -0.088 0.000 1.147 72 T CB -0.049 68.773 68.868 -0.076 0.000 0.865 72 T HN 0.313 nan 8.240 nan 0.000 0.426 73 N N 0.590 119.201 118.700 -0.148 0.000 2.373 73 N HA 0.074 4.814 4.740 0.000 0.000 0.181 73 N C -0.248 175.115 175.510 -0.244 0.000 1.082 73 N CA 0.207 53.169 53.050 -0.146 0.000 0.885 73 N CB 0.270 38.699 38.487 -0.097 0.000 0.977 73 N HN 0.409 nan 8.380 nan 0.000 0.462 74 K N 0.563 120.676 120.400 -0.479 0.000 3.353 74 K HA -0.131 4.189 4.320 0.000 0.000 0.272 74 K C -1.115 175.046 176.600 -0.731 0.000 1.071 74 K CA 0.438 56.084 56.287 -1.069 0.000 0.789 74 K CB -1.630 30.501 32.500 -0.616 0.000 1.325 74 K HN 0.209 nan 8.250 nan 0.000 0.464 75 L N 0.423 121.364 121.223 -0.471 0.000 2.371 75 L HA 0.648 4.988 4.340 0.000 0.000 0.262 75 L C 0.024 176.908 176.870 0.024 0.000 1.006 75 L CA -1.148 53.630 54.840 -0.104 0.000 0.818 75 L CB 1.967 44.009 42.059 -0.028 0.000 1.354 75 L HN 0.044 nan 8.230 nan 0.000 0.415 76 I N 2.351 122.978 120.570 0.095 0.000 2.390 76 I HA 0.342 4.512 4.170 0.000 0.000 0.283 76 I C -0.812 175.340 176.117 0.057 0.000 1.016 76 I CA -0.610 60.751 61.300 0.102 0.000 1.151 76 I CB 1.759 39.845 38.000 0.144 0.000 1.293 76 I HN 0.173 nan 8.210 nan 0.000 0.458 77 V N 7.007 126.905 119.914 -0.026 0.000 2.370 77 V HA 0.321 4.441 4.120 0.000 0.000 0.283 77 V C -0.226 175.802 176.094 -0.110 0.000 1.023 77 V CA -0.693 61.529 62.300 -0.130 0.000 0.857 77 V CB 1.735 33.266 31.823 -0.486 0.000 0.985 77 V HN 0.409 nan 8.190 nan 0.000 0.443 78 L N 4.956 126.122 121.223 -0.096 0.000 2.255 78 L HA 0.582 4.922 4.340 0.000 0.000 0.289 78 L C 0.299 176.907 176.870 -0.437 0.000 1.046 78 L CA 0.559 55.211 54.840 -0.315 0.000 0.816 78 L CB 1.380 43.103 42.059 -0.560 0.000 1.197 78 L HN 0.682 nan 8.230 nan 0.000 0.427 79 S N 5.576 120.871 115.700 -0.675 0.000 2.498 79 S HA 0.583 5.053 4.470 0.000 0.000 0.324 79 S C -0.631 173.586 174.600 -0.637 0.000 1.071 79 S CA -0.503 57.302 58.200 -0.659 0.000 1.113 79 S CB -0.076 62.518 63.200 -1.010 0.000 0.976 79 S HN 0.385 nan 8.310 nan 0.000 0.462 80 F N 3.592 123.423 119.950 -0.199 0.000 2.384 80 F HA 0.529 5.056 4.527 0.000 0.000 0.338 80 F C 1.074 176.750 175.800 -0.208 0.000 1.103 80 F CA -0.760 57.161 58.000 -0.131 0.000 1.157 80 F CB 0.820 39.792 39.000 -0.046 0.000 1.167 80 F HN 0.354 nan 8.300 nan 0.000 0.529 81 R N 1.193 121.656 120.500 -0.062 0.000 2.486 81 R HA 0.535 4.875 4.340 0.000 0.000 0.286 81 R C 0.175 176.305 176.300 -0.283 0.000 0.999 81 R CA -0.367 55.536 56.100 -0.329 0.000 0.993 81 R CB 1.348 31.398 30.300 -0.417 0.000 1.084 81 R HN 0.865 nan 8.270 nan 0.000 0.487 82 G N 0.557 109.093 108.800 -0.439 0.000 2.563 82 G HA2 0.062 4.022 3.960 0.000 0.000 0.283 82 G HA3 0.062 4.022 3.960 0.000 0.000 0.283 82 G C -0.414 174.393 174.900 -0.156 0.000 1.309 82 G CA -0.412 44.571 45.100 -0.194 0.000 1.022 82 G HN 0.631 nan 8.290 nan 0.000 0.501 83 S N -0.935 114.653 115.700 -0.188 0.000 2.576 83 S HA 0.148 4.618 4.470 0.000 0.000 0.276 83 S C 1.544 176.234 174.600 0.150 0.000 1.339 83 S CA -0.359 57.792 58.200 -0.081 0.000 1.039 83 S CB 1.387 64.462 63.200 -0.209 0.000 0.902 83 S HN 0.492 nan 8.310 nan 0.000 0.516 84 R N 1.492 122.076 120.500 0.139 0.000 2.193 84 R HA 0.024 4.364 4.340 0.000 0.000 0.229 84 R C 0.601 177.012 176.300 0.185 0.000 1.110 84 R CA 0.884 57.093 56.100 0.181 0.000 0.988 84 R CB -0.950 29.424 30.300 0.124 0.000 0.871 84 R HN 0.671 nan 8.270 nan 0.000 0.458 85 S N 0.930 116.744 115.700 0.189 0.000 2.399 85 S HA 0.270 4.740 4.470 0.000 0.000 0.215 85 S C 1.395 176.152 174.600 0.260 0.000 1.456 85 S CA -0.686 57.631 58.200 0.196 0.000 1.199 85 S CB -0.041 63.260 63.200 0.168 0.000 1.063 85 S HN 0.025 nan 8.310 nan 0.000 0.476 86 I N 3.061 123.794 120.570 0.273 0.000 2.091 86 I HA -0.167 4.003 4.170 0.000 0.000 0.239 86 I C 2.178 178.519 176.117 0.374 0.000 1.061 86 I CA 1.674 63.192 61.300 0.364 0.000 1.317 86 I CB -1.275 36.954 38.000 0.382 0.000 1.031 86 I HN 0.556 nan 8.210 nan 0.000 0.401 87 E N 0.747 121.105 120.200 0.263 0.000 2.160 87 E HA -0.186 4.164 4.350 0.000 0.000 0.195 87 E C 1.926 178.632 176.600 0.176 0.000 0.991 87 E CA 1.020 57.539 56.400 0.199 0.000 0.810 87 E CB -0.500 29.289 29.700 0.149 0.000 0.742 87 E HN 0.504 nan 8.360 nan 0.000 0.466 88 N N -0.742 118.076 118.700 0.198 0.000 2.207 88 N HA -0.120 4.620 4.740 0.000 0.000 0.182 88 N C 1.530 177.156 175.510 0.192 0.000 1.020 88 N CA 0.803 53.951 53.050 0.163 0.000 0.858 88 N CB -0.125 38.454 38.487 0.154 0.000 0.991 88 N HN 0.268 nan 8.380 nan 0.000 0.427 89 W N 2.388 123.744 121.300 0.094 0.000 2.338 89 W HA -0.051 4.609 4.660 0.000 0.000 0.304 89 W C 1.804 178.376 176.519 0.089 0.000 1.212 89 W CA 1.084 58.489 57.345 0.101 0.000 1.264 89 W CB -0.368 29.172 29.460 0.133 0.000 1.142 89 W HN -0.020 nan 8.180 nan 0.000 0.512 90 I N 0.700 121.242 120.570 -0.047 0.000 2.179 90 I HA -0.224 3.946 4.170 0.000 0.000 0.242 90 I C 2.594 178.605 176.117 -0.178 0.000 1.088 90 I CA 1.730 62.893 61.300 -0.229 0.000 1.357 90 I CB -1.398 36.594 38.000 -0.014 0.000 1.051 90 I HN 0.193 nan 8.210 nan 0.000 0.409 91 G N 0.459 109.217 108.800 -0.069 0.000 2.559 91 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 91 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 91 G C 1.194 176.025 174.900 -0.115 0.000 1.126 91 G CA 0.495 45.560 45.100 -0.058 0.000 0.778 91 G HN 0.334 nan 8.290 nan 0.000 0.543 92 N N -0.511 118.092 118.700 -0.162 0.000 2.171 92 N HA 0.111 4.851 4.740 0.000 0.000 0.212 92 N C 0.065 175.389 175.510 -0.310 0.000 1.184 92 N CA -0.425 52.514 53.050 -0.185 0.000 0.888 92 N CB 0.733 39.170 38.487 -0.084 0.000 1.038 92 N HN 0.175 nan 8.380 nan 0.000 0.517 93 L N 2.605 123.561 121.223 -0.446 0.000 2.615 93 L HA 0.037 4.377 4.340 0.000 0.000 0.271 93 L C 0.708 177.143 176.870 -0.725 0.000 1.183 93 L CA 0.166 54.686 54.840 -0.533 0.000 0.933 93 L CB -0.283 41.434 42.059 -0.570 0.000 1.199 93 L HN 0.130 nan 8.230 nan 0.000 0.487 94 N N 3.564 121.989 118.700 -0.458 0.000 2.508 94 N HA -0.005 4.735 4.740 0.000 0.000 0.264 94 N C -0.440 174.848 175.510 -0.369 0.000 1.216 94 N CA -0.200 52.551 53.050 -0.498 0.000 0.943 94 N CB 0.485 38.802 38.487 -0.283 0.000 1.113 94 N HN 0.497 nan 8.380 nan 0.000 0.447 95 F N 0.785 120.609 119.950 -0.210 0.000 2.772 95 F HA 0.308 4.835 4.527 0.000 0.000 0.302 95 F C -0.051 175.707 175.800 -0.069 0.000 1.136 95 F CA -0.854 57.052 58.000 -0.157 0.000 1.322 95 F CB -0.272 38.515 39.000 -0.354 0.000 0.967 95 F HN 0.231 nan 8.300 nan 0.000 0.513 96 D N 1.365 121.726 120.400 -0.064 0.000 2.382 96 D HA 0.268 4.908 4.640 0.000 0.000 0.245 96 D C 0.276 176.530 176.300 -0.076 0.000 1.120 96 D CA 0.396 54.345 54.000 -0.086 0.000 0.890 96 D CB 1.537 42.235 40.800 -0.170 0.000 1.201 96 D HN 0.105 nan 8.370 nan 0.000 0.433 97 L N 1.664 122.869 121.223 -0.031 0.000 2.332 97 L HA 0.540 4.880 4.340 0.000 0.000 0.269 97 L C 0.208 177.027 176.870 -0.086 0.000 1.016 97 L CA -0.758 54.044 54.840 -0.063 0.000 0.809 97 L CB 1.294 43.292 42.059 -0.102 0.000 1.280 97 L HN 0.401 nan 8.230 nan 0.000 0.447 98 K N -0.081 120.265 120.400 -0.090 0.000 2.546 98 K HA 0.411 4.731 4.320 0.000 0.000 0.264 98 K C -1.290 175.248 176.600 -0.103 0.000 0.937 98 K CA -1.024 55.211 56.287 -0.087 0.000 0.833 98 K CB 1.863 34.316 32.500 -0.079 0.000 1.378 98 K HN 0.417 nan 8.250 nan 0.000 0.432 99 E N 3.130 123.272 120.200 -0.098 0.000 2.415 99 E HA 0.069 4.419 4.350 0.000 0.000 0.263 99 E C 0.037 176.557 176.600 -0.134 0.000 0.995 99 E CA -0.151 56.180 56.400 -0.115 0.000 0.915 99 E CB 0.231 29.877 29.700 -0.090 0.000 0.951 99 E HN 0.654 nan 8.360 nan 0.000 0.449 100 I N 0.320 120.775 120.570 -0.192 0.000 2.997 100 I HA 0.370 4.540 4.170 0.000 0.000 0.329 100 I C 0.031 176.009 176.117 -0.231 0.000 1.367 100 I CA -0.801 60.366 61.300 -0.222 0.000 0.902 100 I CB 0.345 38.146 38.000 -0.332 0.000 2.104 100 I HN 0.303 nan 8.210 nan 0.000 0.581 101 N N 2.921 121.524 118.700 -0.162 0.000 2.289 101 N HA -0.196 4.544 4.740 0.000 0.000 0.184 101 N C 1.335 176.766 175.510 -0.132 0.000 1.016 101 N CA 1.772 54.737 53.050 -0.143 0.000 0.872 101 N CB -0.006 38.423 38.487 -0.097 0.000 0.973 101 N HN 0.682 nan 8.380 nan 0.000 0.433 102 D N 0.744 121.078 120.400 -0.111 0.000 2.116 102 D HA -0.189 4.451 4.640 0.000 0.000 0.193 102 D C 1.973 178.210 176.300 -0.105 0.000 0.998 102 D CA 0.982 54.934 54.000 -0.080 0.000 0.836 102 D CB -0.576 40.195 40.800 -0.049 0.000 0.951 102 D HN 0.337 nan 8.370 nan 0.000 0.449 103 I N 0.442 120.906 120.570 -0.177 0.000 2.235 103 I HA -0.065 4.105 4.170 0.000 0.000 0.241 103 I C 1.023 176.856 176.117 -0.475 0.000 1.085 103 I CA 0.777 61.920 61.300 -0.262 0.000 1.378 103 I CB 0.091 37.913 38.000 -0.297 0.000 1.076 103 I HN 0.234 nan 8.210 nan 0.000 0.415 104 C N -2.109 116.897 119.300 -0.490 0.000 3.171 104 C HA 0.506 4.966 4.460 0.000 0.000 0.336 104 C C 0.078 174.917 174.990 -0.251 0.000 1.198 104 C CA -1.386 57.347 59.018 -0.474 0.000 1.319 104 C CB 0.816 28.033 27.740 -0.871 0.000 1.682 104 C HN 0.203 nan 8.230 nan 0.000 0.497 105 S N 0.794 116.410 115.700 -0.142 0.000 2.525 105 S HA 0.435 4.905 4.470 0.000 0.000 0.285 105 S C 1.513 176.072 174.600 -0.069 0.000 1.283 105 S CA 1.880 60.029 58.200 -0.084 0.000 1.072 105 S CB -0.338 62.838 63.200 -0.040 0.000 0.867 105 S HN 2.847 nan 8.310 nan 0.000 0.492 106 G N 3.384 112.141 108.800 -0.071 0.000 2.205 106 G HA2 -0.262 3.698 3.960 0.000 0.000 0.261 106 G HA3 -0.262 3.698 3.960 0.000 0.000 0.261 106 G C 0.400 175.259 174.900 -0.067 0.000 0.980 106 G CA 0.125 45.193 45.100 -0.054 0.000 0.632 106 G HN 0.894 nan 8.290 nan 0.000 0.533 107 C N 1.861 121.094 119.300 -0.111 0.000 2.593 107 C HA 0.713 5.173 4.460 0.000 0.000 0.409 107 C C 0.798 175.661 174.990 -0.213 0.000 1.304 107 C CA -0.447 58.481 59.018 -0.150 0.000 2.007 107 C CB 0.296 27.866 27.740 -0.283 0.000 2.614 107 C HN 0.497 nan 8.230 nan 0.000 0.585 108 R N 1.942 122.332 120.500 -0.183 0.000 2.532 108 R HA 0.600 4.941 4.340 0.000 0.000 0.297 108 R C -0.213 175.988 176.300 -0.165 0.000 0.984 108 R CA -0.213 55.779 56.100 -0.181 0.000 0.884 108 R CB 1.793 32.009 30.300 -0.140 0.000 1.182 108 R HN 0.880 nan 8.270 nan 0.000 0.442 109 G N 0.754 109.457 108.800 -0.163 0.000 2.432 109 G HA2 0.144 4.104 3.960 0.000 0.000 0.331 109 G HA3 0.144 4.104 3.960 0.000 0.000 0.331 109 G C -0.738 174.234 174.900 0.120 0.000 1.170 109 G CA -0.448 44.665 45.100 0.021 0.000 0.943 109 G HN 0.617 nan 8.290 nan 0.000 0.483 110 H N 1.145 120.329 119.070 0.191 0.000 3.094 110 H HA -0.054 4.502 4.556 0.000 0.000 0.320 110 H C 0.801 176.118 175.328 -0.019 0.000 1.000 110 H CA 0.433 56.536 56.048 0.091 0.000 1.413 110 H CB 1.057 30.776 29.762 -0.072 0.000 1.405 110 H HN 0.600 nan 8.280 nan 0.000 0.586 111 D N 3.740 123.916 120.400 -0.374 0.000 2.104 111 D HA -0.121 4.519 4.640 0.000 0.000 0.194 111 D C 2.081 178.280 176.300 -0.169 0.000 0.994 111 D CA 1.629 55.486 54.000 -0.239 0.000 0.830 111 D CB -0.421 40.233 40.800 -0.243 0.000 0.959 111 D HN 0.868 nan 8.370 nan 0.000 0.452 112 G N -0.262 108.318 108.800 -0.367 0.000 2.480 112 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 112 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 112 G C 1.542 176.637 174.900 0.326 0.000 1.200 112 G CA 0.807 45.908 45.100 0.002 0.000 0.782 112 G HN 0.211 nan 8.290 nan 0.000 0.554 113 F N 1.137 121.406 119.950 0.533 0.000 2.095 113 F HA -0.035 4.492 4.527 0.000 0.000 0.298 113 F C 3.065 179.034 175.800 0.281 0.000 1.104 113 F CA 1.261 59.481 58.000 0.367 0.000 1.232 113 F CB -1.476 37.735 39.000 0.352 0.000 0.987 113 F HN 0.060 nan 8.300 nan 0.000 0.475 114 T N -0.494 114.327 114.554 0.445 0.000 2.708 114 T HA -0.141 4.209 4.350 0.000 0.000 0.266 114 T C 2.294 177.132 174.700 0.231 0.000 1.037 114 T CA 1.822 64.106 62.100 0.306 0.000 1.146 114 T CB -0.310 68.670 68.868 0.187 0.000 0.865 114 T HN 0.192 nan 8.240 nan 0.000 0.435 115 S N 0.663 116.459 115.700 0.160 0.000 2.368 115 S HA -0.061 4.409 4.470 0.000 0.000 0.224 115 S C 2.345 177.009 174.600 0.106 0.000 1.029 115 S CA 1.039 59.294 58.200 0.092 0.000 0.988 115 S CB -0.461 62.769 63.200 0.050 0.000 0.838 115 S HN 0.433 nan 8.310 nan 0.000 0.462 116 S N 0.613 116.422 115.700 0.180 0.000 2.368 116 S HA -0.133 4.337 4.470 0.000 0.000 0.225 116 S C 1.504 176.207 174.600 0.172 0.000 1.030 116 S CA 1.248 59.555 58.200 0.178 0.000 0.999 116 S CB -0.446 62.906 63.200 0.252 0.000 0.844 116 S HN 0.790 nan 8.310 nan 0.000 0.459 117 W N 2.005 123.347 121.300 0.070 0.000 2.355 117 W HA -0.205 4.455 4.660 -0.000 0.000 0.309 117 W C 2.225 178.772 176.519 0.046 0.000 1.206 117 W CA 1.620 58.984 57.345 0.031 0.000 1.284 117 W CB -0.540 28.928 29.460 0.013 0.000 1.145 117 W HN 0.270 nan 8.180 nan 0.000 0.502 118 R N 1.255 121.546 120.500 -0.348 0.000 2.117 118 R HA -0.174 4.166 4.340 0.000 0.000 0.243 118 R C 2.424 178.523 176.300 -0.333 0.000 1.143 118 R CA 2.517 58.383 56.100 -0.390 0.000 0.968 118 R CB -0.720 29.509 30.300 -0.118 0.000 0.863 118 R HN 0.075 nan 8.270 nan 0.000 0.444 119 S N -0.652 114.924 115.700 -0.205 0.000 2.399 119 S HA -0.113 4.357 4.470 0.000 0.000 0.231 119 S C 1.593 176.065 174.600 -0.214 0.000 1.022 119 S CA 1.256 59.364 58.200 -0.153 0.000 0.983 119 S CB 0.003 63.168 63.200 -0.058 0.000 0.803 119 S HN 0.429 nan 8.310 nan 0.000 0.480 120 V N -1.855 117.860 119.914 -0.332 0.000 3.528 120 V HA 0.608 4.728 4.120 0.000 0.000 0.294 120 V C 1.779 177.538 176.094 -0.557 0.000 1.404 120 V CA 0.238 62.343 62.300 -0.324 0.000 1.065 120 V CB -0.584 31.134 31.823 -0.173 0.000 0.904 120 V HN 0.294 nan 8.190 nan 0.000 0.435 121 A N 1.663 123.947 122.820 -0.894 0.000 1.849 121 A HA -0.231 4.089 4.320 0.000 0.000 0.217 121 A C 1.916 179.267 177.584 -0.388 0.000 1.202 121 A CA 2.554 53.947 52.037 -1.074 0.000 0.629 121 A CB -0.905 17.488 19.000 -1.011 0.000 0.834 121 A HN 0.546 nan 8.150 nan 0.000 0.447 122 D N -0.620 119.627 120.400 -0.255 0.000 2.104 122 D HA -0.118 4.522 4.640 0.000 0.000 0.194 122 D C 2.079 178.305 176.300 -0.124 0.000 0.994 122 D CA 1.959 55.882 54.000 -0.129 0.000 0.830 122 D CB -0.994 39.744 40.800 -0.103 0.000 0.959 122 D HN 0.442 nan 8.370 nan 0.000 0.452 123 T N 1.452 115.905 114.554 -0.168 0.000 2.652 123 T HA -0.118 4.232 4.350 0.000 0.000 0.267 123 T C 2.270 176.849 174.700 -0.201 0.000 1.039 123 T CA 0.819 62.805 62.100 -0.189 0.000 1.153 123 T CB -0.438 68.304 68.868 -0.210 0.000 0.863 123 T HN 0.119 nan 8.240 nan 0.000 0.428 124 L N 0.784 121.903 121.223 -0.173 0.000 2.141 124 L HA -0.049 4.291 4.340 0.000 0.000 0.209 124 L C 2.756 179.657 176.870 0.053 0.000 1.094 124 L CA 1.268 56.058 54.840 -0.083 0.000 0.763 124 L CB -0.509 41.549 42.059 -0.001 0.000 0.908 124 L HN 0.263 nan 8.230 nan 0.000 0.437 125 R N 0.296 120.866 120.500 0.117 0.000 2.092 125 R HA -0.205 4.135 4.340 0.000 0.000 0.231 125 R C 2.301 178.671 176.300 0.116 0.000 1.119 125 R CA 1.418 57.643 56.100 0.209 0.000 0.970 125 R CB -0.549 29.906 30.300 0.258 0.000 0.864 125 R HN 0.310 nan 8.270 nan 0.000 0.440 126 Q N 1.209 121.029 119.800 0.032 0.000 2.061 126 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 126 Q C 1.524 177.508 176.000 -0.026 0.000 0.984 126 Q CA 2.116 57.915 55.803 -0.006 0.000 0.846 126 Q CB -0.055 28.655 28.738 -0.046 0.000 0.902 126 Q HN 0.393 nan 8.270 nan 0.000 0.421 127 K N -0.227 120.136 120.400 -0.062 0.000 2.032 127 K HA -0.101 4.219 4.320 0.000 0.000 0.209 127 K C 2.176 178.780 176.600 0.006 0.000 1.048 127 K CA 1.508 57.759 56.287 -0.060 0.000 0.927 127 K CB -0.269 32.155 32.500 -0.127 0.000 0.712 127 K HN 0.054 nan 8.250 nan 0.000 0.441 128 V N 1.179 121.118 119.914 0.043 0.000 2.343 128 V HA -0.266 3.854 4.120 0.000 0.000 0.247 128 V C 1.950 178.005 176.094 -0.066 0.000 1.051 128 V CA 1.876 64.211 62.300 0.058 0.000 1.036 128 V CB -0.382 31.562 31.823 0.202 0.000 0.654 128 V HN 0.359 nan 8.190 nan 0.000 0.451 129 E N -0.347 119.813 120.200 -0.067 0.000 2.150 129 E HA -0.210 4.140 4.350 0.000 0.000 0.193 129 E C 1.952 178.501 176.600 -0.085 0.000 0.985 129 E CA 1.238 57.561 56.400 -0.128 0.000 0.814 129 E CB -0.111 29.581 29.700 -0.013 0.000 0.752 129 E HN 0.607 nan 8.360 nan 0.000 0.466 130 D N 0.331 120.706 120.400 -0.040 0.000 2.097 130 D HA -0.145 4.495 4.640 0.000 0.000 0.195 130 D C 1.887 178.178 176.300 -0.014 0.000 0.989 130 D CA 1.376 55.361 54.000 -0.025 0.000 0.827 130 D CB -0.298 40.494 40.800 -0.012 0.000 0.966 130 D HN 0.166 nan 8.370 nan 0.000 0.456 131 A N 0.669 123.499 122.820 0.016 0.000 1.902 131 A HA -0.131 4.189 4.320 0.000 0.000 0.217 131 A C 2.556 180.165 177.584 0.042 0.000 1.181 131 A CA 1.167 53.257 52.037 0.087 0.000 0.623 131 A CB -0.783 18.280 19.000 0.106 0.000 0.818 131 A HN 0.138 nan 8.150 nan 0.000 0.443 132 V N 1.298 121.171 119.914 -0.067 0.000 2.287 132 V HA -0.325 3.795 4.120 0.000 0.000 0.248 132 V C 2.777 178.819 176.094 -0.087 0.000 1.053 132 V CA 2.482 64.708 62.300 -0.123 0.000 1.027 132 V CB -0.912 30.694 31.823 -0.362 0.000 0.646 132 V HN 0.849 nan 8.190 nan 0.000 0.447 133 R N 0.407 120.855 120.500 -0.086 0.000 2.148 133 R HA -0.156 4.184 4.340 0.000 0.000 0.223 133 R C 2.000 178.229 176.300 -0.117 0.000 1.088 133 R CA 1.870 57.924 56.100 -0.077 0.000 0.985 133 R CB -0.361 29.905 30.300 -0.057 0.000 0.880 133 R HN 0.506 nan 8.270 nan 0.000 0.451 134 E N 0.616 120.731 120.200 -0.143 0.000 2.107 134 E HA -0.082 4.268 4.350 0.000 0.000 0.191 134 E C 0.026 176.272 176.600 -0.591 0.000 0.982 134 E CA 0.923 57.139 56.400 -0.307 0.000 0.809 134 E CB 0.351 29.915 29.700 -0.226 0.000 0.756 134 E HN 0.463 nan 8.360 nan 0.000 0.459 135 H N -0.720 118.205 119.070 -0.241 0.000 2.380 135 H HA 0.164 4.720 4.556 0.000 0.000 0.231 135 H C -2.017 173.138 175.328 -0.287 0.000 1.415 135 H CA -1.516 54.257 56.048 -0.459 0.000 1.433 135 H CB 1.164 30.396 29.762 -0.884 0.000 1.544 135 H HN 0.208 nan 8.280 nan 0.000 0.503 136 P HA -0.126 nan 4.420 nan 0.000 0.225 136 P C 0.893 178.226 177.300 0.056 0.000 1.148 136 P CA 1.111 64.202 63.100 -0.016 0.000 0.779 136 P CB 0.380 32.066 31.700 -0.024 0.000 0.780 137 D N -3.054 117.401 120.400 0.092 0.000 2.369 137 D HA -0.042 4.598 4.640 0.000 0.000 0.211 137 D C 0.228 176.733 176.300 0.342 0.000 1.077 137 D CA -0.241 53.869 54.000 0.182 0.000 0.842 137 D CB -0.497 40.406 40.800 0.171 0.000 0.947 137 D HN 0.061 nan 8.370 nan 0.000 0.509 138 Y N 2.406 122.758 120.300 0.086 0.000 2.304 138 Y HA 0.254 4.804 4.550 0.000 0.000 0.327 138 Y C 1.330 177.273 175.900 0.071 0.000 1.209 138 Y CA -1.621 56.522 58.100 0.072 0.000 1.299 138 Y CB 0.741 39.238 38.460 0.061 0.000 1.249 138 Y HN -0.040 nan 8.280 nan 0.000 0.519 139 R N 1.378 121.988 120.500 0.183 0.000 2.404 139 R HA 0.622 4.962 4.340 0.000 0.000 0.291 139 R C -1.537 174.843 176.300 0.133 0.000 1.025 139 R CA -0.674 55.513 56.100 0.144 0.000 0.991 139 R CB 0.737 31.103 30.300 0.110 0.000 1.053 139 R HN 0.363 nan 8.270 nan 0.000 0.479 140 V N 3.974 123.972 119.914 0.140 0.000 2.488 140 V HA 0.203 4.323 4.120 0.000 0.000 0.277 140 V C -0.123 176.002 176.094 0.052 0.000 1.046 140 V CA -0.408 61.978 62.300 0.143 0.000 0.986 140 V CB 1.293 33.251 31.823 0.224 0.000 0.989 140 V HN 0.555 nan 8.190 nan 0.000 0.475 141 V N 5.866 125.819 119.914 0.066 0.000 2.531 141 V HA 0.505 4.625 4.120 0.000 0.000 0.301 141 V C -0.664 175.557 176.094 0.211 0.000 1.034 141 V CA -0.610 61.679 62.300 -0.017 0.000 0.865 141 V CB 1.740 33.385 31.823 -0.296 0.000 0.995 141 V HN 0.588 nan 8.190 nan 0.000 0.424 142 F N 2.413 122.339 119.950 -0.041 0.000 2.404 142 F HA 0.777 5.304 4.527 -0.000 0.000 0.339 142 F C 0.582 176.404 175.800 0.036 0.000 1.105 142 F CA -0.773 57.233 58.000 0.010 0.000 1.087 142 F CB 1.825 40.860 39.000 0.059 0.000 1.143 142 F HN 0.447 nan 8.300 nan 0.000 0.491 143 T N 0.686 115.381 114.554 0.235 0.000 2.868 143 T HA 0.828 5.178 4.350 0.000 0.000 0.306 143 T C -0.699 174.142 174.700 0.236 0.000 1.224 143 T CA -0.389 61.859 62.100 0.246 0.000 1.012 143 T CB 1.900 70.920 68.868 0.252 0.000 1.221 143 T HN 1.013 nan 8.240 nan 0.000 0.499 144 G N 1.529 110.497 108.800 0.280 0.000 2.387 144 G HA2 0.433 4.393 3.960 0.000 0.000 0.294 144 G HA3 0.433 4.393 3.960 0.000 0.000 0.294 144 G C -2.128 172.934 174.900 0.271 0.000 1.509 144 G CA -0.654 44.579 45.100 0.221 0.000 0.806 144 G HN 0.915 nan 8.290 nan 0.000 0.546 145 H N 0.492 119.628 119.070 0.110 0.000 2.572 145 H HA 0.704 5.260 4.556 0.000 0.000 0.359 145 H C 0.734 176.115 175.328 0.088 0.000 1.134 145 H CA 0.613 56.725 56.048 0.107 0.000 1.187 145 H CB 1.969 31.814 29.762 0.139 0.000 1.597 145 H HN 1.056 nan 8.280 nan 0.000 0.524 146 S N 1.895 117.218 115.700 -0.629 0.000 3.949 146 S HA -0.337 4.133 4.470 0.000 0.000 0.626 146 S C 1.594 176.007 174.600 -0.312 0.000 2.168 146 S CA 1.367 59.387 58.200 -0.300 0.000 4.124 146 S CB -1.195 61.889 63.200 -0.194 0.000 0.220 146 S HN 0.706 nan 8.310 nan 0.000 0.750 147 L N 2.625 123.478 121.223 -0.616 0.000 2.137 147 L HA 0.043 4.383 4.340 0.000 0.000 0.213 147 L C 2.309 178.940 176.870 -0.398 0.000 1.085 147 L CA 3.180 57.614 54.840 -0.677 0.000 0.760 147 L CB -1.361 40.100 42.059 -0.996 0.000 0.893 147 L HN 0.719 nan 8.230 nan 0.000 0.434 148 G N -1.300 107.358 108.800 -0.236 0.000 2.443 148 G HA2 -0.148 3.812 3.960 0.000 0.000 0.219 148 G HA3 -0.148 3.812 3.960 0.000 0.000 0.219 148 G C 1.472 176.328 174.900 -0.074 0.000 1.131 148 G CA 0.489 45.539 45.100 -0.083 0.000 0.775 148 G HN 0.615 nan 8.290 nan 0.000 0.547 149 G N 0.833 109.577 108.800 -0.094 0.000 2.421 149 G HA2 0.150 4.110 3.960 0.000 0.000 0.217 149 G HA3 0.150 4.110 3.960 0.000 0.000 0.217 149 G C 1.959 176.766 174.900 -0.155 0.000 1.143 149 G CA 1.324 46.385 45.100 -0.066 0.000 0.784 149 G HN 0.559 nan 8.290 nan 0.000 0.541 150 A N 0.850 123.506 122.820 -0.273 0.000 1.858 150 A HA 0.090 4.410 4.320 0.000 0.000 0.216 150 A C 2.411 179.813 177.584 -0.303 0.000 1.190 150 A CA 1.201 53.024 52.037 -0.358 0.000 0.617 150 A CB -0.495 17.978 19.000 -0.878 0.000 0.827 150 A HN 0.326 nan 8.150 nan 0.000 0.443 151 L N -0.711 120.276 121.223 -0.395 0.000 2.012 151 L HA -0.237 4.103 4.340 0.000 0.000 0.210 151 L C 3.145 179.571 176.870 -0.741 0.000 1.073 151 L CA 1.205 55.709 54.840 -0.559 0.000 0.748 151 L CB -0.631 40.957 42.059 -0.785 0.000 0.891 151 L HN 0.461 nan 8.230 nan 0.000 0.431 152 A N -0.305 122.198 122.820 -0.528 0.000 1.865 152 A HA -0.225 4.095 4.320 0.000 0.000 0.217 152 A C 2.365 179.890 177.584 -0.097 0.000 1.191 152 A CA 2.485 54.423 52.037 -0.165 0.000 0.623 152 A CB -1.055 18.026 19.000 0.136 0.000 0.826 152 A HN 0.412 nan 8.150 nan 0.000 0.444 153 T N -0.150 114.335 114.554 -0.116 0.000 2.652 153 T HA -0.160 4.190 4.350 0.000 0.000 0.267 153 T C 1.888 176.537 174.700 -0.084 0.000 1.039 153 T CA 1.784 63.825 62.100 -0.099 0.000 1.153 153 T CB -0.664 68.144 68.868 -0.100 0.000 0.863 153 T HN 0.150 nan 8.240 nan 0.000 0.428 154 V N 1.783 121.649 119.914 -0.080 0.000 2.332 154 V HA -0.213 3.907 4.120 0.000 0.000 0.248 154 V C 2.895 178.800 176.094 -0.315 0.000 1.055 154 V CA 1.803 64.098 62.300 -0.008 0.000 1.038 154 V CB -1.260 30.622 31.823 0.099 0.000 0.651 154 V HN 0.570 nan 8.190 nan 0.000 0.450 155 A N 0.341 122.721 122.820 -0.734 0.000 1.930 155 A HA -0.056 4.264 4.320 0.000 0.000 0.217 155 A C 2.408 179.881 177.584 -0.184 0.000 1.175 155 A CA 1.859 53.204 52.037 -1.153 0.000 0.627 155 A CB -1.116 17.035 19.000 -1.415 0.000 0.815 155 A HN 0.533 nan 8.150 nan 0.000 0.443 156 G N -0.544 108.267 108.800 0.018 0.000 2.402 156 G HA2 0.051 4.011 3.960 0.000 0.000 0.216 156 G HA3 0.051 4.011 3.960 0.000 0.000 0.216 156 G C 1.740 176.619 174.900 -0.035 0.000 1.162 156 G CA 1.295 46.345 45.100 -0.084 0.000 0.777 156 G HN 0.768 nan 8.290 nan 0.000 0.539 157 A N 0.854 123.703 122.820 0.049 0.000 1.917 157 A HA -0.140 4.180 4.320 0.000 0.000 0.219 157 A C 2.116 179.851 177.584 0.250 0.000 1.182 157 A CA 2.340 54.523 52.037 0.243 0.000 0.633 157 A CB -0.497 18.761 19.000 0.430 0.000 0.819 157 A HN 0.340 nan 8.150 nan 0.000 0.448 158 D N -0.372 120.135 120.400 0.179 0.000 2.123 158 D HA -0.020 4.620 4.640 0.000 0.000 0.200 158 D C 1.733 178.159 176.300 0.210 0.000 0.976 158 D CA 0.979 55.112 54.000 0.222 0.000 0.831 158 D CB -0.133 40.885 40.800 0.363 0.000 0.974 158 D HN 0.415 nan 8.370 nan 0.000 0.469 159 L N -0.280 121.059 121.223 0.193 0.000 2.558 159 L HA 0.193 4.533 4.340 0.000 0.000 0.225 159 L C 1.301 178.150 176.870 -0.034 0.000 1.128 159 L CA -0.110 54.835 54.840 0.176 0.000 0.868 159 L CB 0.044 42.322 42.059 0.365 0.000 1.006 159 L HN -0.161 nan 8.230 nan 0.000 0.454 160 R N 0.020 120.478 120.500 -0.071 0.000 2.801 160 R HA 0.252 4.592 4.340 0.000 0.000 0.273 160 R C 1.192 177.413 176.300 -0.131 0.000 1.080 160 R CA 0.896 56.889 56.100 -0.179 0.000 1.197 160 R CB 0.113 30.329 30.300 -0.140 0.000 1.109 160 R HN 0.207 nan 8.270 nan 0.000 0.535 161 G N 0.489 109.187 108.800 -0.170 0.000 2.175 161 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 161 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 161 G C -0.055 174.789 174.900 -0.094 0.000 0.982 161 G CA 0.307 45.351 45.100 -0.094 0.000 0.641 161 G HN 0.716 nan 8.290 nan 0.000 0.527 162 N N 0.250 118.841 118.700 -0.182 0.000 2.458 162 N HA 0.465 5.205 4.740 0.000 0.000 0.274 162 N C 1.459 176.957 175.510 -0.020 0.000 1.242 162 N CA 0.744 53.745 53.050 -0.081 0.000 0.904 162 N CB 0.599 39.085 38.487 -0.002 0.000 1.206 162 N HN 1.096 nan 8.380 nan 0.000 0.510 163 G N 0.627 109.403 108.800 -0.040 0.000 2.284 163 G HA2 -0.282 3.678 3.960 0.000 0.000 0.230 163 G HA3 -0.282 3.678 3.960 0.000 0.000 0.230 163 G C -0.315 174.662 174.900 0.127 0.000 1.021 163 G CA 0.299 45.445 45.100 0.076 0.000 0.619 163 G HN 0.443 nan 8.290 nan 0.000 0.510 164 Y N 0.897 121.207 120.300 0.016 0.000 2.425 164 Y HA 0.791 5.341 4.550 0.000 0.000 0.344 164 Y C -0.628 175.260 175.900 -0.019 0.000 0.969 164 Y CA -2.501 55.606 58.100 0.012 0.000 1.052 164 Y CB 0.984 39.463 38.460 0.031 0.000 1.215 164 Y HN -0.044 nan 8.280 nan 0.000 0.451 165 D N 3.580 123.980 120.400 0.001 0.000 2.372 165 D HA 0.362 5.002 4.640 0.000 0.000 0.243 165 D C -0.402 175.855 176.300 -0.071 0.000 1.121 165 D CA 0.414 54.366 54.000 -0.081 0.000 0.898 165 D CB 1.079 41.864 40.800 -0.027 0.000 1.202 165 D HN 0.646 nan 8.370 nan 0.000 0.428 166 I N 1.773 122.222 120.570 -0.201 0.000 2.476 166 I HA 0.166 4.336 4.170 0.000 0.000 0.281 166 I C -0.565 175.377 176.117 -0.292 0.000 1.040 166 I CA -0.897 60.210 61.300 -0.321 0.000 1.094 166 I CB 1.614 39.227 38.000 -0.645 0.000 1.219 166 I HN -0.041 nan 8.210 nan 0.000 0.450 167 D N 5.533 125.817 120.400 -0.194 0.000 2.210 167 D HA 0.436 5.076 4.640 0.000 0.000 0.249 167 D C -0.365 175.818 176.300 -0.195 0.000 1.062 167 D CA -0.108 53.787 54.000 -0.175 0.000 0.891 167 D CB 2.678 43.471 40.800 -0.012 0.000 1.186 167 D HN 0.064 nan 8.370 nan 0.000 0.432 168 V N 2.718 122.475 119.914 -0.262 0.000 2.459 168 V HA 0.419 4.539 4.120 0.000 0.000 0.295 168 V C -0.541 175.377 176.094 -0.293 0.000 1.029 168 V CA -0.764 61.441 62.300 -0.158 0.000 0.874 168 V CB 1.043 32.778 31.823 -0.146 0.000 0.985 168 V HN 0.337 nan 8.190 nan 0.000 0.438 169 F N 3.103 123.030 119.950 -0.038 0.000 2.434 169 F HA 0.557 5.084 4.527 0.000 0.000 0.355 169 F C 0.530 176.273 175.800 -0.094 0.000 1.115 169 F CA -0.337 57.626 58.000 -0.062 0.000 1.010 169 F CB 1.917 40.948 39.000 0.051 0.000 1.234 169 F HN 0.509 nan 8.300 nan 0.000 0.439 170 S N 2.255 117.857 115.700 -0.164 0.000 2.503 170 S HA 0.711 5.181 4.470 0.000 0.000 0.301 170 S C -1.417 172.922 174.600 -0.434 0.000 1.087 170 S CA -0.671 57.444 58.200 -0.142 0.000 1.042 170 S CB 1.237 64.380 63.200 -0.094 0.000 1.043 170 S HN 0.406 nan 8.310 nan 0.000 0.489 171 Y N 0.819 121.056 120.300 -0.106 0.000 2.426 171 Y HA 0.588 5.138 4.550 0.000 0.000 0.325 171 Y C 1.056 176.671 175.900 -0.475 0.000 0.989 171 Y CA -0.177 57.703 58.100 -0.367 0.000 1.284 171 Y CB 1.504 39.740 38.460 -0.373 0.000 1.104 171 Y HN 1.264 nan 8.280 nan 0.000 0.481 172 G N 1.694 110.365 108.800 -0.216 0.000 2.182 172 G HA2 -0.115 3.845 3.960 0.000 0.000 0.248 172 G HA3 -0.115 3.845 3.960 0.000 0.000 0.248 172 G C 0.164 175.160 174.900 0.160 0.000 1.042 172 G CA -0.073 45.121 45.100 0.157 0.000 0.775 172 G HN 0.962 nan 8.290 nan 0.000 0.501 173 A N 0.577 123.428 122.820 0.053 0.000 2.388 173 A HA 0.756 5.076 4.320 0.000 0.000 0.257 173 A C -1.054 176.627 177.584 0.161 0.000 1.095 173 A CA -0.760 51.306 52.037 0.047 0.000 0.791 173 A CB 0.693 19.684 19.000 -0.015 0.000 1.029 173 A HN 0.281 nan 8.150 nan 0.000 0.489 174 P HA 0.235 nan 4.420 nan 0.000 0.276 174 P C -0.549 176.882 177.300 0.218 0.000 1.252 174 P CA -0.566 62.652 63.100 0.197 0.000 0.802 174 P CB 0.594 32.433 31.700 0.232 0.000 1.035 175 R N 0.203 120.720 120.500 0.028 0.000 2.640 175 R HA 0.117 4.457 4.340 0.000 0.000 0.270 175 R C 0.778 177.258 176.300 0.300 0.000 1.024 175 R CA -0.135 55.926 56.100 -0.064 0.000 1.085 175 R CB 0.090 30.227 30.300 -0.272 0.000 0.963 175 R HN 0.281 nan 8.270 nan 0.000 0.426 176 V N 1.494 121.630 119.914 0.370 0.000 3.528 176 V HA 0.255 4.375 4.120 0.000 0.000 0.294 176 V C 0.574 177.045 176.094 0.627 0.000 1.404 176 V CA 1.268 63.887 62.300 0.531 0.000 1.065 176 V CB 0.670 32.679 31.823 0.310 0.000 0.904 176 V HN 1.064 nan 8.190 nan 0.000 0.435 177 G N 0.444 109.538 108.800 0.489 0.000 2.356 177 G HA2 0.134 4.094 3.960 0.000 0.000 0.281 177 G HA3 0.134 4.094 3.960 0.000 0.000 0.281 177 G C -0.970 173.894 174.900 -0.061 0.000 1.246 177 G CA -0.054 45.170 45.100 0.206 0.000 0.889 177 G HN 0.289 nan 8.290 nan 0.000 0.486 178 N N -0.510 118.167 118.700 -0.039 0.000 2.431 178 N HA 0.332 5.072 4.740 0.000 0.000 0.289 178 N C 1.277 176.814 175.510 0.045 0.000 1.277 178 N CA -0.210 52.798 53.050 -0.071 0.000 0.972 178 N CB 0.753 39.182 38.487 -0.096 0.000 1.143 178 N HN 0.582 nan 8.380 nan 0.000 0.578 179 R N -0.353 120.166 120.500 0.030 0.000 2.073 179 R HA 0.050 4.390 4.340 0.000 0.000 0.234 179 R C 2.007 178.357 176.300 0.083 0.000 1.134 179 R CA 1.992 58.121 56.100 0.048 0.000 0.952 179 R CB -1.194 29.122 30.300 0.026 0.000 0.850 179 R HN 0.709 nan 8.270 nan 0.000 0.433 180 A N 0.054 122.925 122.820 0.085 0.000 1.892 180 A HA -0.207 4.113 4.320 0.000 0.000 0.218 180 A C 2.156 179.878 177.584 0.230 0.000 1.188 180 A CA 1.685 53.792 52.037 0.116 0.000 0.631 180 A CB -0.995 18.045 19.000 0.067 0.000 0.822 180 A HN 0.485 nan 8.150 nan 0.000 0.447 181 F N 0.846 120.814 119.950 0.031 0.000 2.171 181 F HA -0.036 4.491 4.527 0.000 0.000 0.300 181 F C 2.556 178.440 175.800 0.140 0.000 1.090 181 F CA 0.531 58.577 58.000 0.077 0.000 1.293 181 F CB -0.824 38.194 39.000 0.031 0.000 1.013 181 F HN 0.268 nan 8.300 nan 0.000 0.486 182 A N -0.150 122.730 122.820 0.100 0.000 1.902 182 A HA -0.201 4.119 4.320 0.000 0.000 0.217 182 A C 2.171 179.762 177.584 0.011 0.000 1.181 182 A CA 1.755 53.789 52.037 -0.004 0.000 0.623 182 A CB -0.839 18.180 19.000 0.031 0.000 0.818 182 A HN 0.457 nan 8.150 nan 0.000 0.443 183 E N -1.337 118.906 120.200 0.071 0.000 2.058 183 E HA -0.188 4.162 4.350 0.000 0.000 0.194 183 E C 1.718 178.358 176.600 0.066 0.000 0.997 183 E CA 1.434 57.870 56.400 0.060 0.000 0.801 183 E CB -0.296 29.454 29.700 0.083 0.000 0.746 183 E HN 0.672 nan 8.360 nan 0.000 0.450 184 F N 1.031 120.990 119.950 0.015 0.000 2.126 184 F HA -0.182 4.345 4.527 0.000 0.000 0.299 184 F C 1.749 177.522 175.800 -0.046 0.000 1.096 184 F CA 1.330 59.348 58.000 0.030 0.000 1.255 184 F CB -0.021 39.076 39.000 0.161 0.000 0.997 184 F HN -0.058 nan 8.300 nan 0.000 0.479 185 L N -0.789 120.385 121.223 -0.082 0.000 2.291 185 L HA -0.140 4.200 4.340 0.000 0.000 0.214 185 L C 2.105 178.829 176.870 -0.243 0.000 1.120 185 L CA 1.283 55.981 54.840 -0.238 0.000 0.799 185 L CB -0.898 40.998 42.059 -0.271 0.000 0.925 185 L HN 0.111 nan 8.230 nan 0.000 0.446 186 T N -1.714 112.731 114.554 -0.182 0.000 2.942 186 T HA -0.053 4.297 4.350 0.000 0.000 0.265 186 T C 1.413 176.003 174.700 -0.183 0.000 1.062 186 T CA 0.886 62.890 62.100 -0.160 0.000 1.139 186 T CB 0.337 69.145 68.868 -0.101 0.000 0.883 186 T HN 0.105 nan 8.240 nan 0.000 0.468 187 V N 0.790 120.574 119.914 -0.218 0.000 3.166 187 V HA 0.316 4.436 4.120 0.000 0.000 0.332 187 V C 0.019 175.947 176.094 -0.277 0.000 1.434 187 V CA -0.362 61.818 62.300 -0.200 0.000 1.121 187 V CB 0.387 32.133 31.823 -0.127 0.000 1.062 187 V HN 0.330 nan 8.190 nan 0.000 0.489 188 Q N 1.501 121.050 119.800 -0.418 0.000 2.286 188 Q HA 0.313 4.653 4.340 0.000 0.000 0.257 188 Q C 0.268 176.086 176.000 -0.303 0.000 0.941 188 Q CA 0.011 55.519 55.803 -0.492 0.000 0.912 188 Q CB 1.313 29.577 28.738 -0.791 0.000 1.192 188 Q HN 0.640 nan 8.270 nan 0.000 0.410 189 T N -0.265 114.154 114.554 -0.225 0.000 2.862 189 T HA 0.605 4.955 4.350 0.000 0.000 0.276 189 T C 0.764 175.370 174.700 -0.157 0.000 0.974 189 T CA 0.005 62.008 62.100 -0.161 0.000 0.966 189 T CB 1.302 70.103 68.868 -0.112 0.000 1.072 189 T HN 0.928 nan 8.240 nan 0.000 0.538 190 G N -0.889 107.832 108.800 -0.132 0.000 2.204 190 G HA2 0.399 4.359 3.960 0.000 0.000 0.244 190 G HA3 0.399 4.359 3.960 0.000 0.000 0.244 190 G C 0.513 175.311 174.900 -0.170 0.000 1.062 190 G CA -0.074 44.942 45.100 -0.140 0.000 0.798 190 G HN 2.299 nan 8.290 nan 0.000 0.496 191 G N -2.254 106.449 108.800 -0.161 0.000 2.335 191 G HA2 0.530 4.490 3.960 0.000 0.000 0.592 191 G HA3 0.530 4.490 3.960 0.000 0.000 0.592 191 G C -0.538 174.223 174.900 -0.230 0.000 1.442 191 G CA 0.156 45.149 45.100 -0.179 0.000 0.976 191 G HN 1.239 nan 8.290 nan 0.000 0.652 192 T N 0.802 115.193 114.554 -0.272 0.000 2.867 192 T HA 0.571 4.921 4.350 0.000 0.000 0.282 192 T C -0.088 174.265 174.700 -0.579 0.000 1.000 192 T CA -0.393 61.429 62.100 -0.463 0.000 1.042 192 T CB 1.658 70.151 68.868 -0.624 0.000 0.973 192 T HN 1.108 nan 8.240 nan 0.000 0.465 193 L N 3.867 124.757 121.223 -0.555 0.000 2.257 193 L HA 0.455 4.795 4.340 0.000 0.000 0.290 193 L C -1.596 174.945 176.870 -0.549 0.000 1.044 193 L CA -0.674 53.889 54.840 -0.462 0.000 0.810 193 L CB -0.240 41.637 42.059 -0.303 0.000 1.193 193 L HN 0.576 nan 8.230 nan 0.000 0.425 194 Y N 4.921 124.977 120.300 -0.407 0.000 2.491 194 Y HA 0.464 5.014 4.550 0.000 0.000 0.334 194 Y C 0.364 176.078 175.900 -0.311 0.000 0.969 194 Y CA -0.437 57.464 58.100 -0.332 0.000 1.241 194 Y CB 0.679 38.774 38.460 -0.607 0.000 1.105 194 Y HN 0.521 nan 8.280 nan 0.000 0.503 195 R N 4.513 125.007 120.500 -0.009 0.000 2.205 195 R HA 0.492 4.832 4.340 0.000 0.000 0.342 195 R C -1.127 175.142 176.300 -0.051 0.000 1.058 195 R CA -0.265 55.773 56.100 -0.103 0.000 0.904 195 R CB 0.141 30.363 30.300 -0.131 0.000 1.089 195 R HN 0.676 nan 8.270 nan 0.000 0.471 196 I N 3.780 124.236 120.570 -0.191 0.000 2.359 196 I HA 0.279 4.449 4.170 0.000 0.000 0.294 196 I C 0.490 176.713 176.117 0.178 0.000 0.987 196 I CA -0.437 60.831 61.300 -0.054 0.000 1.225 196 I CB 1.966 39.769 38.000 -0.329 0.000 1.366 196 I HN 0.606 nan 8.210 nan 0.000 0.466 197 T N 1.182 115.977 114.554 0.402 0.000 2.907 197 T HA 0.456 4.806 4.350 0.000 0.000 0.290 197 T C -0.956 174.161 174.700 0.695 0.000 1.066 197 T CA -0.748 61.699 62.100 0.579 0.000 1.012 197 T CB 2.021 71.127 68.868 0.397 0.000 1.184 197 T HN 0.663 nan 8.240 nan 0.000 0.522 198 H N 0.958 120.305 119.070 0.461 0.000 2.840 198 H HA 0.360 4.916 4.556 0.000 0.000 0.340 198 H C 0.998 176.469 175.328 0.238 0.000 1.004 198 H CA 0.088 56.197 56.048 0.101 0.000 1.288 198 H CB 1.529 31.010 29.762 -0.468 0.000 1.607 198 H HN 1.277 nan 8.280 nan 0.000 0.522 199 T N 2.874 117.311 114.554 -0.196 0.000 12.544 199 T HA -0.402 3.948 4.350 0.000 0.000 0.384 199 T C 0.879 175.769 174.700 0.316 0.000 1.479 199 T CA 1.886 63.947 62.100 -0.065 0.000 2.168 199 T CB -1.323 67.246 68.868 -0.498 0.000 2.571 199 T HN 0.779 nan 8.240 nan 0.000 0.480 200 N N 2.118 120.873 118.700 0.092 0.000 2.467 200 N HA 0.261 5.001 4.740 0.000 0.000 0.278 200 N C -0.679 174.901 175.510 0.117 0.000 1.306 200 N CA 0.176 53.300 53.050 0.123 0.000 0.905 200 N CB 0.100 38.637 38.487 0.084 0.000 1.236 200 N HN 0.830 nan 8.380 nan 0.000 0.509 201 D N 0.925 121.425 120.400 0.168 0.000 2.533 201 D HA -0.086 4.554 4.640 0.000 0.000 0.236 201 D C 1.101 177.514 176.300 0.188 0.000 1.137 201 D CA -0.088 54.061 54.000 0.249 0.000 0.867 201 D CB 0.796 41.855 40.800 0.433 0.000 1.170 201 D HN 0.331 nan 8.370 nan 0.000 0.474 202 I N 3.635 124.288 120.570 0.139 0.000 2.617 202 I HA -0.189 3.981 4.170 0.000 0.000 0.256 202 I C 1.610 177.756 176.117 0.049 0.000 1.167 202 I CA 0.366 61.711 61.300 0.075 0.000 1.469 202 I CB 0.310 38.342 38.000 0.054 0.000 1.098 202 I HN 0.324 nan 8.210 nan 0.000 0.436 203 V N 2.456 122.385 119.914 0.026 0.000 2.343 203 V HA -0.122 3.998 4.120 0.000 0.000 0.247 203 V C -0.602 175.563 176.094 0.117 0.000 1.051 203 V CA 1.784 64.090 62.300 0.009 0.000 1.036 203 V CB -2.155 29.542 31.823 -0.210 0.000 0.654 203 V HN 0.378 nan 8.190 nan 0.000 0.451 204 P HA -0.036 nan 4.420 nan 0.000 0.239 204 P C 1.272 178.715 177.300 0.239 0.000 1.184 204 P CA 0.918 64.202 63.100 0.306 0.000 0.760 204 P CB -0.092 31.769 31.700 0.267 0.000 0.884 205 R N -1.389 119.165 120.500 0.091 0.000 2.334 205 R HA 0.291 4.631 4.340 0.000 0.000 0.216 205 R C 0.363 176.604 176.300 -0.098 0.000 0.905 205 R CA 0.184 56.284 56.100 0.000 0.000 1.064 205 R CB -0.014 30.287 30.300 0.001 0.000 1.046 205 R HN 0.189 nan 8.270 nan 0.000 0.508 206 L N 0.163 121.321 121.223 -0.109 0.000 2.354 206 L HA 0.540 4.880 4.340 0.000 0.000 0.264 206 L C -2.395 174.312 176.870 -0.272 0.000 1.008 206 L CA -2.742 51.959 54.840 -0.232 0.000 0.819 206 L CB 2.400 44.388 42.059 -0.118 0.000 1.339 206 L HN -0.209 nan 8.230 nan 0.000 0.420 207 P HA 0.153 nan 4.420 nan 0.000 0.271 207 P C -2.589 174.299 177.300 -0.687 0.000 1.244 207 P CA -1.051 61.468 63.100 -0.969 0.000 0.793 207 P CB -0.222 30.689 31.700 -1.316 0.000 0.984 208 P HA 0.118 nan 4.420 nan 0.000 0.269 208 P C 1.011 178.185 177.300 -0.210 0.000 1.215 208 P CA 0.013 62.895 63.100 -0.363 0.000 0.780 208 P CB 0.377 31.805 31.700 -0.453 0.000 0.898 209 R N 1.706 122.117 120.500 -0.149 0.000 2.105 209 R HA -0.174 4.166 4.340 0.000 0.000 0.239 209 R C 1.573 177.833 176.300 -0.067 0.000 1.135 209 R CA 1.730 57.795 56.100 -0.059 0.000 0.967 209 R CB -0.796 29.460 30.300 -0.073 0.000 0.861 209 R HN 0.557 nan 8.270 nan 0.000 0.442 210 E N -0.082 119.997 120.200 -0.203 0.000 2.204 210 E HA -0.113 4.237 4.350 0.000 0.000 0.195 210 E C 1.302 177.764 176.600 -0.229 0.000 0.990 210 E CA 0.887 57.126 56.400 -0.268 0.000 0.821 210 E CB -0.275 29.161 29.700 -0.440 0.000 0.750 210 E HN 0.369 nan 8.360 nan 0.000 0.477 211 F N -0.581 119.387 119.950 0.031 0.000 2.769 211 F HA 0.198 4.725 4.527 0.000 0.000 0.304 211 F C 1.343 177.266 175.800 0.204 0.000 1.158 211 F CA 0.141 58.213 58.000 0.120 0.000 1.398 211 F CB 0.329 39.389 39.000 0.100 0.000 1.094 211 F HN 0.103 nan 8.300 nan 0.000 0.553 212 G N -0.534 108.412 108.800 0.243 0.000 2.140 212 G HA2 -0.290 3.670 3.960 0.000 0.000 0.211 212 G HA3 -0.290 3.670 3.960 0.000 0.000 0.211 212 G C -0.310 174.621 174.900 0.052 0.000 1.013 212 G CA -0.638 44.523 45.100 0.103 0.000 0.705 212 G HN 0.287 nan 8.290 nan 0.000 0.508 213 Y N 0.288 120.589 120.300 0.001 0.000 2.458 213 Y HA 0.773 5.323 4.550 0.000 0.000 0.322 213 Y C 0.896 176.768 175.900 -0.046 0.000 1.259 213 Y CA -0.505 57.591 58.100 -0.007 0.000 1.302 213 Y CB 2.068 40.507 38.460 -0.035 0.000 1.314 213 Y HN 0.150 nan 8.280 nan 0.000 0.509 214 S N -0.421 115.346 115.700 0.113 0.000 2.564 214 S HA 0.359 4.829 4.470 0.000 0.000 0.274 214 S C -1.792 172.813 174.600 0.008 0.000 1.124 214 S CA -0.795 57.426 58.200 0.036 0.000 0.869 214 S CB 1.057 64.282 63.200 0.041 0.000 1.105 214 S HN 0.476 nan 8.310 nan 0.000 0.472 215 H N 1.602 120.691 119.070 0.031 0.000 2.473 215 H HA 0.456 5.012 4.556 0.000 0.000 0.327 215 H C 0.542 175.848 175.328 -0.037 0.000 1.105 215 H CA -0.359 55.688 56.048 -0.001 0.000 1.280 215 H CB 1.429 31.182 29.762 -0.016 0.000 1.450 215 H HN 0.735 nan 8.280 nan 0.000 0.492 216 S N 1.987 117.744 115.700 0.095 0.000 2.598 216 S HA 0.183 4.653 4.470 0.000 0.000 0.256 216 S C 0.549 175.122 174.600 -0.046 0.000 1.350 216 S CA -0.661 57.526 58.200 -0.022 0.000 0.984 216 S CB 1.049 64.192 63.200 -0.096 0.000 0.930 216 S HN 0.520 nan 8.310 nan 0.000 0.577 217 S N 1.211 116.864 115.700 -0.079 0.000 2.526 217 S HA 0.738 5.208 4.470 0.000 0.000 0.293 217 S C -2.744 171.781 174.600 -0.125 0.000 1.092 217 S CA -1.598 56.542 58.200 -0.099 0.000 0.980 217 S CB 1.416 64.570 63.200 -0.077 0.000 1.048 217 S HN 0.735 nan 8.310 nan 0.000 0.483 218 P HA 0.426 nan 4.420 nan 0.000 0.321 218 P C -1.288 175.879 177.300 -0.221 0.000 1.304 218 P CA -0.482 62.502 63.100 -0.193 0.000 0.759 218 P CB 0.685 32.219 31.700 -0.276 0.000 1.385 219 E N -0.695 119.346 120.200 -0.265 0.000 2.234 219 E HA 0.292 4.642 4.350 0.000 0.000 0.266 219 E C -1.450 175.018 176.600 -0.220 0.000 0.877 219 E CA -0.636 55.650 56.400 -0.191 0.000 0.758 219 E CB 0.967 30.585 29.700 -0.137 0.000 1.170 219 E HN 0.268 nan 8.360 nan 0.000 0.415 220 Y N 3.605 123.976 120.300 0.117 0.000 2.700 220 Y HA 0.207 4.757 4.550 0.000 0.000 0.333 220 Y C -0.607 175.474 175.900 0.301 0.000 1.036 220 Y CA -0.628 57.606 58.100 0.222 0.000 1.287 220 Y CB 0.360 38.908 38.460 0.146 0.000 1.132 220 Y HN 0.460 nan 8.280 nan 0.000 0.510 221 W N 6.057 127.482 121.300 0.207 0.000 2.332 221 W HA 0.474 5.134 4.660 0.000 0.000 0.306 221 W C -0.740 175.902 176.519 0.205 0.000 1.149 221 W CA -1.904 55.545 57.345 0.174 0.000 1.271 221 W CB 0.390 29.909 29.460 0.099 0.000 1.243 221 W HN 0.351 nan 8.180 nan 0.000 0.459 222 I N 8.426 129.012 120.570 0.028 0.000 2.406 222 I HA -0.024 4.146 4.170 0.000 0.000 0.293 222 I C 1.298 177.113 176.117 -0.503 0.000 1.101 222 I CA 0.196 61.419 61.300 -0.128 0.000 1.334 222 I CB 0.605 38.597 38.000 -0.013 0.000 1.421 222 I HN 0.435 nan 8.210 nan 0.000 0.513 223 K N 3.341 123.405 120.400 -0.559 0.000 2.228 223 K HA -0.007 4.313 4.320 0.000 0.000 0.202 223 K C 1.021 177.435 176.600 -0.310 0.000 1.051 223 K CA 0.320 56.199 56.287 -0.681 0.000 0.960 223 K CB -0.009 32.180 32.500 -0.519 0.000 0.743 223 K HN 0.725 nan 8.250 nan 0.000 0.458 224 S N 0.912 116.526 115.700 -0.143 0.000 2.568 224 S HA 0.167 4.637 4.470 0.000 0.000 0.282 224 S C 0.614 175.249 174.600 0.059 0.000 1.338 224 S CA -0.698 57.475 58.200 -0.045 0.000 1.045 224 S CB 1.026 64.212 63.200 -0.022 0.000 0.873 224 S HN 0.233 nan 8.310 nan 0.000 0.516 225 G N 1.475 110.285 108.800 0.018 0.000 2.527 225 G HA2 0.424 4.384 3.960 0.000 0.000 0.248 225 G HA3 0.424 4.384 3.960 0.000 0.000 0.248 225 G C -0.029 174.885 174.900 0.024 0.000 1.231 225 G CA -0.716 44.401 45.100 0.028 0.000 0.838 225 G HN 0.851 nan 8.290 nan 0.000 0.570 226 T N 1.955 116.546 114.554 0.061 0.000 2.923 226 T HA 0.023 4.373 4.350 0.000 0.000 0.304 226 T C 1.478 175.804 174.700 -0.623 0.000 1.044 226 T CA 0.752 62.765 62.100 -0.145 0.000 1.141 226 T CB -0.001 68.854 68.868 -0.020 0.000 1.023 226 T HN 0.701 nan 8.240 nan 0.000 0.533 227 L N 0.111 120.382 121.223 -1.587 0.000 4.625 227 L HA -0.183 4.157 4.340 0.000 0.000 0.428 227 L C 0.126 176.452 176.870 -0.907 0.000 1.129 227 L CA 0.139 53.888 54.840 -1.817 0.000 0.978 227 L CB -2.135 39.356 42.059 -0.947 0.000 2.043 227 L HN 0.407 nan 8.230 nan 0.000 0.847 228 V N 0.027 119.643 119.914 -0.498 0.000 2.483 228 V HA 0.447 4.567 4.120 0.000 0.000 0.295 228 V C -1.755 174.447 176.094 0.180 0.000 1.035 228 V CA -1.466 60.773 62.300 -0.103 0.000 0.896 228 V CB 1.590 33.369 31.823 -0.073 0.000 0.986 228 V HN -0.122 nan 8.190 nan 0.000 0.447 229 P HA 0.149 nan 4.420 nan 0.000 0.268 229 P C -0.506 176.892 177.300 0.163 0.000 1.205 229 P CA 0.008 63.253 63.100 0.241 0.000 0.771 229 P CB 0.480 32.279 31.700 0.165 0.000 0.858 230 V N 2.842 122.861 119.914 0.174 0.000 2.686 230 V HA 0.426 4.546 4.120 0.000 0.000 0.295 230 V C 1.075 177.306 176.094 0.227 0.000 1.057 230 V CA -0.052 62.333 62.300 0.141 0.000 1.012 230 V CB 1.043 32.858 31.823 -0.014 0.000 1.006 230 V HN 0.783 nan 8.190 nan 0.000 0.477 231 T N 1.146 115.735 114.554 0.057 0.000 2.905 231 T HA 0.432 4.782 4.350 0.000 0.000 0.283 231 T C 0.947 175.447 174.700 -0.333 0.000 1.031 231 T CA -0.698 61.263 62.100 -0.231 0.000 1.002 231 T CB 1.482 70.239 68.868 -0.184 0.000 1.200 231 T HN 0.666 nan 8.240 nan 0.000 0.560 232 R N 0.577 120.710 120.500 -0.612 0.000 2.235 232 R HA 0.060 4.400 4.340 0.000 0.000 0.213 232 R C 1.189 177.471 176.300 -0.031 0.000 1.059 232 R CA 1.348 57.283 56.100 -0.276 0.000 0.997 232 R CB -0.806 29.315 30.300 -0.298 0.000 0.884 232 R HN 0.622 nan 8.270 nan 0.000 0.462 233 N N 0.465 119.129 118.700 -0.060 0.000 2.467 233 N HA -0.028 4.712 4.740 0.000 0.000 0.184 233 N C 0.296 175.817 175.510 0.018 0.000 1.106 233 N CA 0.438 53.483 53.050 -0.008 0.000 0.892 233 N CB 0.322 38.791 38.487 -0.029 0.000 0.969 233 N HN 0.215 nan 8.380 nan 0.000 0.454 234 D N 0.247 120.664 120.400 0.027 0.000 2.349 234 D HA 0.129 4.769 4.640 0.000 0.000 0.214 234 D C -0.065 176.268 176.300 0.054 0.000 1.063 234 D CA 0.324 54.334 54.000 0.017 0.000 0.847 234 D CB 0.857 41.655 40.800 -0.002 0.000 0.933 234 D HN 0.287 nan 8.370 nan 0.000 0.513 235 I N 1.687 122.358 120.570 0.168 0.000 2.355 235 I HA 0.220 4.390 4.170 0.000 0.000 0.288 235 I C -0.252 176.043 176.117 0.297 0.000 0.999 235 I CA -0.730 60.737 61.300 0.278 0.000 1.163 235 I CB 2.080 40.369 38.000 0.482 0.000 1.316 235 I HN -0.416 nan 8.210 nan 0.000 0.454 236 V N 6.359 126.448 119.914 0.291 0.000 2.483 236 V HA 0.289 4.409 4.120 0.000 0.000 0.295 236 V C 0.260 176.522 176.094 0.280 0.000 1.035 236 V CA -0.816 61.650 62.300 0.276 0.000 0.896 236 V CB 1.960 33.950 31.823 0.277 0.000 0.986 236 V HN 0.648 nan 8.190 nan 0.000 0.447 237 K N 5.249 125.760 120.400 0.185 0.000 2.262 237 K HA 0.529 4.849 4.320 0.000 0.000 0.282 237 K C -1.180 175.401 176.600 -0.032 0.000 1.066 237 K CA -0.360 55.913 56.287 -0.023 0.000 0.901 237 K CB 0.567 33.038 32.500 -0.048 0.000 1.089 237 K HN 0.619 nan 8.250 nan 0.000 0.476 238 I N 4.194 124.717 120.570 -0.078 0.000 2.362 238 I HA 0.205 4.375 4.170 0.000 0.000 0.289 238 I C 0.202 176.250 176.117 -0.114 0.000 0.994 238 I CA -0.534 60.728 61.300 -0.063 0.000 1.158 238 I CB 1.619 39.586 38.000 -0.055 0.000 1.315 238 I HN 0.489 nan 8.210 nan 0.000 0.451 239 E N 4.198 124.349 120.200 -0.083 0.000 2.227 239 E HA 0.722 5.072 4.350 0.000 0.000 0.268 239 E C -0.227 176.334 176.600 -0.064 0.000 0.990 239 E CA -0.590 55.760 56.400 -0.083 0.000 0.856 239 E CB 2.172 31.835 29.700 -0.062 0.000 1.159 239 E HN 0.827 nan 8.360 nan 0.000 0.401 240 G N 1.747 110.510 108.800 -0.061 0.000 3.055 240 G HA2 -0.145 3.815 3.960 0.000 0.000 0.685 240 G HA3 -0.145 3.815 3.960 0.000 0.000 0.685 240 G C -0.488 174.388 174.900 -0.040 0.000 1.212 240 G CA -0.982 44.091 45.100 -0.045 0.000 0.822 240 G HN 0.440 nan 8.290 nan 0.000 0.610 241 I N 2.588 123.142 120.570 -0.027 0.000 2.662 241 I HA 0.061 4.231 4.170 0.000 0.000 0.285 241 I C 0.674 176.789 176.117 -0.003 0.000 1.161 241 I CA 0.723 62.017 61.300 -0.009 0.000 1.415 241 I CB 0.349 38.347 38.000 -0.003 0.000 1.385 241 I HN 0.703 nan 8.210 nan 0.000 0.552 242 D N 3.684 124.094 120.400 0.017 0.000 2.981 242 D HA -0.156 4.484 4.640 0.000 0.000 0.223 242 D C 0.335 176.626 176.300 -0.016 0.000 1.151 242 D CA 0.914 54.923 54.000 0.015 0.000 0.827 242 D CB -1.050 39.752 40.800 0.003 0.000 1.101 242 D HN 0.683 nan 8.370 nan 0.000 0.426 243 A N 0.217 123.018 122.820 -0.032 0.000 2.520 243 A HA 0.333 4.653 4.320 0.000 0.000 0.235 243 A C 1.644 179.175 177.584 -0.088 0.000 1.065 243 A CA 1.118 53.117 52.037 -0.063 0.000 0.764 243 A CB 0.347 19.299 19.000 -0.080 0.000 1.002 243 A HN 0.340 nan 8.150 nan 0.000 0.502 244 T N -0.789 113.706 114.554 -0.099 0.000 3.022 244 T HA 0.209 4.559 4.350 0.000 0.000 0.250 244 T C 1.406 175.995 174.700 -0.184 0.000 1.060 244 T CA 0.783 62.808 62.100 -0.125 0.000 1.013 244 T CB 0.166 68.983 68.868 -0.086 0.000 0.982 244 T HN 0.871 nan 8.240 nan 0.000 0.508 245 G N 0.657 109.342 108.800 -0.192 0.000 2.813 245 G HA2 0.457 4.417 3.960 0.000 0.000 0.209 245 G HA3 0.457 4.417 3.960 0.000 0.000 0.209 245 G C 0.826 175.415 174.900 -0.519 0.000 1.150 245 G CA 0.238 45.202 45.100 -0.227 0.000 0.785 245 G HN 0.661 nan 8.290 nan 0.000 0.535 246 G N 0.188 108.526 108.800 -0.769 0.000 3.441 246 G HA2 0.038 3.998 3.960 0.000 0.000 0.195 246 G HA3 0.038 3.998 3.960 0.000 0.000 0.195 246 G C 1.164 175.058 174.900 -1.678 0.000 1.633 246 G CA 0.385 44.454 45.100 -1.718 0.000 0.895 246 G HN 0.154 nan 8.290 nan 0.000 0.654 247 N N 0.661 118.696 118.700 -1.108 0.000 2.309 247 N HA -0.109 4.631 4.740 0.000 0.000 0.182 247 N C 0.433 175.806 175.510 -0.229 0.000 1.018 247 N CA 0.539 53.337 53.050 -0.420 0.000 0.876 247 N CB -0.121 38.323 38.487 -0.072 0.000 0.972 247 N HN 0.266 nan 8.380 nan 0.000 0.434 248 N N 1.601 120.166 118.700 -0.226 0.000 3.124 248 N HA 0.051 4.791 4.740 0.000 0.000 0.284 248 N C -1.331 174.099 175.510 -0.133 0.000 1.209 248 N CA 0.057 53.038 53.050 -0.117 0.000 1.149 248 N CB -0.040 38.410 38.487 -0.062 0.000 1.434 248 N HN 0.235 nan 8.380 nan 0.000 0.529 249 Q N 1.086 120.816 119.800 -0.117 0.000 2.377 249 Q HA 0.423 4.763 4.340 0.000 0.000 0.271 249 Q C -2.422 173.548 176.000 -0.050 0.000 1.077 249 Q CA -2.040 53.708 55.803 -0.091 0.000 0.820 249 Q CB 2.214 30.894 28.738 -0.097 0.000 1.347 249 Q HN 0.375 nan 8.270 nan 0.000 0.444 250 P HA 0.066 nan 4.420 nan 0.000 0.238 250 P C -1.478 175.814 177.300 -0.014 0.000 1.794 250 P CA 0.073 63.157 63.100 -0.028 0.000 1.088 250 P CB -0.309 31.373 31.700 -0.030 0.000 1.923 251 N N 1.421 120.118 118.700 -0.006 0.000 2.853 251 N HA 0.379 5.119 4.740 0.000 0.000 0.258 251 N C -0.731 174.786 175.510 0.012 0.000 1.444 251 N CA -1.372 51.682 53.050 0.007 0.000 0.837 251 N CB 0.463 38.960 38.487 0.017 0.000 1.489 251 N HN 0.059 nan 8.380 nan 0.000 0.529 252 I N -0.716 119.864 120.570 0.017 0.000 2.556 252 I HA 0.467 4.637 4.170 0.000 0.000 0.284 252 I C -2.452 173.684 176.117 0.031 0.000 1.114 252 I CA -1.147 60.166 61.300 0.021 0.000 1.418 252 I CB 0.400 38.413 38.000 0.021 0.000 1.394 252 I HN 0.503 nan 8.210 nan 0.000 0.552 253 P HA 0.474 nan 4.420 nan 0.000 0.297 253 P C -1.422 175.913 177.300 0.059 0.000 1.307 253 P CA -0.278 62.852 63.100 0.051 0.000 0.773 253 P CB 0.923 32.653 31.700 0.049 0.000 1.265 254 D N -1.455 118.993 120.400 0.080 0.000 2.736 254 D HA 0.328 4.968 4.640 0.000 0.000 0.223 254 D C 0.877 177.260 176.300 0.138 0.000 1.231 254 D CA -0.545 53.510 54.000 0.092 0.000 0.818 254 D CB 1.758 42.606 40.800 0.079 0.000 1.587 254 D HN 0.103 nan 8.370 nan 0.000 0.463 255 I N 1.935 122.592 120.570 0.144 0.000 2.400 255 I HA -0.002 4.168 4.170 0.000 0.000 0.248 255 I C -0.914 175.357 176.117 0.257 0.000 1.109 255 I CA 0.067 61.487 61.300 0.200 0.000 1.425 255 I CB -0.573 37.528 38.000 0.169 0.000 1.094 255 I HN 0.305 nan 8.210 nan 0.000 0.425 256 P HA -0.184 nan 4.420 nan 0.000 0.217 256 P C 1.380 178.830 177.300 0.251 0.000 1.148 256 P CA 1.620 64.836 63.100 0.192 0.000 0.828 256 P CB -0.034 31.736 31.700 0.117 0.000 0.783 257 A N -1.134 121.836 122.820 0.250 0.000 2.067 257 A HA -0.209 4.111 4.320 0.000 0.000 0.219 257 A C 2.141 180.009 177.584 0.473 0.000 1.158 257 A CA 1.494 53.722 52.037 0.317 0.000 0.661 257 A CB -1.587 17.460 19.000 0.078 0.000 0.801 257 A HN 0.210 nan 8.150 nan 0.000 0.452 258 H N -0.032 119.258 119.070 0.367 0.000 2.495 258 H HA 0.116 4.672 4.556 0.000 0.000 0.287 258 H C 1.246 176.934 175.328 0.600 0.000 1.033 258 H CA 1.417 57.776 56.048 0.519 0.000 1.307 258 H CB -0.117 29.889 29.762 0.406 0.000 1.401 258 H HN 0.401 nan 8.280 nan 0.000 0.555 259 L N -1.063 120.364 121.223 0.340 0.000 2.607 259 L HA 0.093 4.433 4.340 0.000 0.000 0.228 259 L C 0.265 177.252 176.870 0.194 0.000 1.123 259 L CA -0.204 54.744 54.840 0.180 0.000 0.890 259 L CB 0.169 42.318 42.059 0.150 0.000 1.103 259 L HN 0.330 nan 8.230 nan 0.000 0.468 260 W N 0.696 121.970 121.300 -0.042 0.000 2.406 260 W HA 0.305 4.965 4.660 0.000 0.000 0.308 260 W C -1.552 174.644 176.519 -0.540 0.000 0.965 260 W CA -0.568 56.643 57.345 -0.224 0.000 1.589 260 W CB 0.983 30.301 29.460 -0.236 0.000 1.417 260 W HN -0.028 nan 8.180 nan 0.000 0.415 261 Y N 6.633 126.681 120.300 -0.420 0.000 2.842 261 Y HA 0.184 4.734 4.550 0.000 0.000 0.334 261 Y C 0.218 175.922 175.900 -0.327 0.000 1.019 261 Y CA -0.242 57.675 58.100 -0.305 0.000 1.258 261 Y CB -0.109 38.372 38.460 0.035 0.000 1.106 261 Y HN 0.413 nan 8.280 nan 0.000 0.545 262 F N -0.859 118.822 119.950 -0.448 0.000 2.483 262 F HA -0.278 4.249 4.527 0.000 0.000 0.654 262 F C 1.104 176.513 175.800 -0.651 0.000 0.494 262 F CA 1.161 58.943 58.000 -0.363 0.000 1.045 262 F CB -1.421 37.425 39.000 -0.256 0.000 1.846 262 F HN 0.550 nan 8.300 nan 0.000 0.262 263 G N -0.908 107.298 108.800 -0.990 0.000 2.489 263 G HA2 0.527 4.487 3.960 0.000 0.000 0.305 263 G HA3 0.527 4.487 3.960 0.000 0.000 0.305 263 G C -1.878 172.167 174.900 -1.425 0.000 1.311 263 G CA -0.626 43.609 45.100 -1.441 0.000 0.813 263 G HN 0.197 nan 8.290 nan 0.000 0.480 264 L N 0.398 121.050 121.223 -0.950 0.000 2.456 264 L HA 0.715 5.055 4.340 0.000 0.000 0.272 264 L C -0.013 176.648 176.870 -0.349 0.000 1.189 264 L CA -0.030 54.576 54.840 -0.390 0.000 0.846 264 L CB 0.867 42.876 42.059 -0.082 0.000 1.111 264 L HN 0.513 nan 8.230 nan 0.000 0.475 265 I N 2.889 123.257 120.570 -0.337 0.000 2.644 265 I HA 0.529 4.699 4.170 0.000 0.000 0.291 265 I C 0.502 176.210 176.117 -0.680 0.000 1.180 265 I CA 0.370 61.372 61.300 -0.497 0.000 1.040 265 I CB 1.705 39.349 38.000 -0.595 0.000 1.255 265 I HN 0.646 nan 8.210 nan 0.000 0.422 266 G N 3.349 111.555 108.800 -0.989 0.000 2.175 266 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 266 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 266 G C 0.506 174.936 174.900 -0.784 0.000 0.982 266 G CA 0.580 44.691 45.100 -1.648 0.000 0.641 266 G HN 0.867 nan 8.290 nan 0.000 0.527 267 T N -3.321 110.992 114.554 -0.402 0.000 2.971 267 T HA 0.362 4.712 4.350 0.000 0.000 0.252 267 T C 1.467 176.122 174.700 -0.075 0.000 1.022 267 T CA 0.639 62.645 62.100 -0.157 0.000 0.980 267 T CB 0.226 69.038 68.868 -0.094 0.000 1.044 267 T HN 1.044 nan 8.240 nan 0.000 0.501 268 c N 4.272 122.828 118.600 -0.073 0.000 2.590 268 c HA 0.412 4.982 4.570 0.000 0.000 0.411 268 c C 0.644 174.764 174.090 0.050 0.000 1.420 268 c CA -0.748 55.583 56.329 0.003 0.000 1.643 268 c CB -1.589 40.941 42.510 0.035 0.000 2.528 268 c HN 0.405 nan 8.230 nan 0.000 0.606 269 L N 0.000 121.245 121.223 0.037 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.867 54.840 0.046 0.000 0.813 269 L CB 0.000 42.077 42.059 0.030 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502