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 1sfr_1_B DATA FIRST_RESID 0 DATA SEQUENCE AFSRPGLPVE YLQVPSPSMG RDIKVQFQSG GANSPALYLL DGLRAQDDFS DATA SEQUENCE GWDINTPAFE WYDQSGLSVV MPVGGQSSFY SDWYQPAcGK AGcQTYKWET DATA SEQUENCE FLTSELPGWL QANRHVKPTG SAVVGLSMAA SSALTLAIYH PQQFVYAGAM DATA SEQUENCE SGLLDPSQAM GPTLIGLAMG DAGGYKASDM WGPKEDPAWQ RNDPLLNVGK DATA SEQUENCE LIANNTRVWV YCGNGKPSDL GGNNLPAKFL EGFVRTSNIK FQDAYNAGGG DATA SEQUENCE HNGVFDFPDS GTHSWEYWGA QLNAMKPDLQ RALGATPN 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.214 177.584 -0.616 0.000 1.274 0 A CA 0.000 51.684 52.037 -0.588 0.000 0.836 0 A CB 0.000 18.582 19.000 -0.696 0.000 0.831 1 F N 1.488 121.350 119.950 -0.147 0.000 2.471 1 F HA 0.321 4.848 4.527 -0.000 0.000 0.353 1 F C 1.849 177.711 175.800 0.104 0.000 1.113 1 F CA 1.014 58.996 58.000 -0.029 0.000 1.262 1 F CB 1.410 40.402 39.000 -0.013 0.000 1.146 1 F HN 0.593 nan 8.300 nan 0.000 0.578 2 S N 1.539 117.452 115.700 0.354 0.000 2.383 2 S HA 0.015 4.485 4.470 0.000 0.000 0.227 2 S C 0.587 175.337 174.600 0.249 0.000 1.026 2 S CA 0.942 59.374 58.200 0.386 0.000 0.981 2 S CB -0.030 63.330 63.200 0.267 0.000 0.818 2 S HN 0.506 nan 8.310 nan 0.000 0.472 3 R N -0.774 119.845 120.500 0.197 0.000 2.604 3 R HA 0.270 4.610 4.340 0.000 0.000 0.270 3 R C -2.471 173.864 176.300 0.058 0.000 1.052 3 R CA -1.635 54.532 56.100 0.112 0.000 0.902 3 R CB 1.381 31.718 30.300 0.061 0.000 1.233 3 R HN -0.130 nan 8.270 nan 0.000 0.455 4 P HA -0.243 nan 4.420 nan 0.000 0.219 4 P C 1.027 178.258 177.300 -0.115 0.000 1.161 4 P CA 1.949 65.012 63.100 -0.061 0.000 0.909 4 P CB 0.208 31.887 31.700 -0.034 0.000 0.793 5 G N -0.892 107.865 108.800 -0.072 0.000 2.404 5 G HA2 -0.081 3.879 3.960 0.000 0.000 0.215 5 G HA3 -0.081 3.879 3.960 0.000 0.000 0.215 5 G C 0.587 175.430 174.900 -0.096 0.000 1.174 5 G CA 0.339 45.390 45.100 -0.081 0.000 0.780 5 G HN 0.181 nan 8.290 nan 0.000 0.537 6 L N 1.039 122.223 121.223 -0.065 0.000 2.439 6 L HA 0.244 4.584 4.340 0.000 0.000 0.261 6 L C -1.037 175.813 176.870 -0.033 0.000 1.153 6 L CA -1.567 53.243 54.840 -0.050 0.000 0.808 6 L CB 1.339 43.381 42.059 -0.029 0.000 1.126 6 L HN 0.036 nan 8.230 nan 0.000 0.460 7 P HA 0.041 nan 4.420 nan 0.000 0.255 7 P C 0.109 177.473 177.300 0.107 0.000 1.248 7 P CA 0.179 63.341 63.100 0.104 0.000 0.807 7 P CB 0.408 32.116 31.700 0.014 0.000 1.150 8 V N 1.581 121.459 119.914 -0.060 0.000 2.572 8 V HA 0.059 4.179 4.120 0.000 0.000 0.291 8 V C 0.753 176.800 176.094 -0.078 0.000 1.039 8 V CA 0.419 62.534 62.300 -0.308 0.000 1.055 8 V CB 0.436 31.968 31.823 -0.484 0.000 0.969 8 V HN 0.117 nan 8.190 nan 0.000 0.482 9 E N 3.653 123.757 120.200 -0.159 0.000 2.263 9 E HA 0.560 4.910 4.350 0.000 0.000 0.264 9 E C -1.612 175.031 176.600 0.073 0.000 0.923 9 E CA -0.760 55.562 56.400 -0.130 0.000 0.802 9 E CB 2.543 32.097 29.700 -0.243 0.000 1.228 9 E HN 0.723 nan 8.360 nan 0.000 0.417 10 Y N -0.277 120.013 120.300 -0.015 0.000 2.326 10 Y HA 0.605 5.155 4.550 0.000 0.000 0.331 10 Y C -1.300 174.586 175.900 -0.024 0.000 0.962 10 Y CA -1.079 57.032 58.100 0.018 0.000 1.167 10 Y CB 0.514 38.990 38.460 0.026 0.000 1.148 10 Y HN 0.228 nan 8.280 nan 0.000 0.463 11 L N 4.077 125.314 121.223 0.023 0.000 2.330 11 L HA 0.541 4.881 4.340 0.000 0.000 0.271 11 L C -0.417 176.363 176.870 -0.151 0.000 1.013 11 L CA -1.283 53.477 54.840 -0.134 0.000 0.816 11 L CB 1.931 43.855 42.059 -0.225 0.000 1.287 11 L HN 0.554 nan 8.230 nan 0.000 0.435 12 Q N 2.394 122.046 119.800 -0.246 0.000 2.462 12 Q HA 0.358 4.699 4.340 0.000 0.000 0.247 12 Q C -1.056 174.666 176.000 -0.465 0.000 1.044 12 Q CA -0.381 55.280 55.803 -0.236 0.000 0.803 12 Q CB 1.990 30.651 28.738 -0.129 0.000 1.190 12 Q HN 0.350 nan 8.270 nan 0.000 0.507 13 V N 5.303 124.917 119.914 -0.499 0.000 2.383 13 V HA 0.281 4.401 4.120 0.000 0.000 0.275 13 V C -1.920 173.966 176.094 -0.347 0.000 1.036 13 V CA -1.760 60.119 62.300 -0.701 0.000 0.889 13 V CB 1.160 32.663 31.823 -0.534 0.000 0.985 13 V HN 0.499 nan 8.190 nan 0.000 0.459 14 P HA 0.049 nan 4.420 nan 0.000 0.267 14 P C -0.344 176.937 177.300 -0.031 0.000 1.205 14 P CA 0.215 63.245 63.100 -0.117 0.000 0.765 14 P CB 1.007 32.690 31.700 -0.028 0.000 0.828 15 S N 4.082 119.740 115.700 -0.070 0.000 2.532 15 S HA 0.414 4.884 4.470 0.000 0.000 0.256 15 S C -1.723 172.849 174.600 -0.046 0.000 1.298 15 S CA -1.904 56.275 58.200 -0.035 0.000 1.166 15 S CB 0.511 63.563 63.200 -0.246 0.000 1.022 15 S HN 0.128 nan 8.310 nan 0.000 0.480 16 P HA -0.152 nan 4.420 nan 0.000 0.216 16 P C 1.751 179.043 177.300 -0.013 0.000 1.153 16 P CA 1.398 64.497 63.100 -0.002 0.000 0.858 16 P CB 0.018 31.731 31.700 0.022 0.000 0.789 17 S N -1.644 114.053 115.700 -0.006 0.000 2.419 17 S HA -0.121 4.349 4.470 0.000 0.000 0.233 17 S C 1.762 176.332 174.600 -0.050 0.000 1.016 17 S CA 1.274 59.468 58.200 -0.010 0.000 0.974 17 S CB -1.137 62.072 63.200 0.014 0.000 0.786 17 S HN 0.101 nan 8.310 nan 0.000 0.492 18 M N 0.374 119.908 119.600 -0.110 0.000 2.382 18 M HA 0.299 4.779 4.480 0.000 0.000 0.247 18 M C 1.442 177.671 176.300 -0.118 0.000 1.104 18 M CA 0.479 55.689 55.300 -0.149 0.000 1.030 18 M CB 0.433 32.855 32.600 -0.296 0.000 1.424 18 M HN 0.558 nan 8.290 nan 0.000 0.486 19 G N 3.192 111.937 108.800 -0.092 0.000 2.160 19 G HA2 -0.281 3.679 3.960 0.000 0.000 0.251 19 G HA3 -0.281 3.679 3.960 0.000 0.000 0.251 19 G C 0.062 174.910 174.900 -0.085 0.000 1.008 19 G CA 0.836 45.893 45.100 -0.071 0.000 0.724 19 G HN 0.591 nan 8.290 nan 0.000 0.514 20 R N -1.903 118.523 120.500 -0.123 0.000 2.762 20 R HA 0.634 4.974 4.340 0.000 0.000 0.271 20 R C -1.874 174.323 176.300 -0.173 0.000 1.038 20 R CA -1.114 54.909 56.100 -0.129 0.000 0.906 20 R CB 0.531 30.754 30.300 -0.128 0.000 1.259 20 R HN -0.048 nan 8.270 nan 0.000 0.457 21 D N 0.888 121.192 120.400 -0.160 0.000 2.210 21 D HA 0.330 4.970 4.640 0.000 0.000 0.249 21 D C -0.209 175.944 176.300 -0.245 0.000 1.078 21 D CA -0.141 53.744 54.000 -0.192 0.000 0.875 21 D CB 1.189 41.901 40.800 -0.146 0.000 1.175 21 D HN 0.261 nan 8.370 nan 0.000 0.440 22 I N 1.849 122.220 120.570 -0.332 0.000 2.336 22 I HA 0.154 4.324 4.170 0.000 0.000 0.292 22 I C 0.728 176.741 176.117 -0.173 0.000 0.991 22 I CA -0.691 60.384 61.300 -0.376 0.000 1.227 22 I CB 1.048 38.493 38.000 -0.925 0.000 1.366 22 I HN 0.138 nan 8.210 nan 0.000 0.466 23 K N 5.565 125.918 120.400 -0.079 0.000 2.350 23 K HA 0.485 4.805 4.320 0.000 0.000 0.279 23 K C -1.206 175.431 176.600 0.063 0.000 1.027 23 K CA -0.188 56.088 56.287 -0.018 0.000 0.969 23 K CB 0.808 33.296 32.500 -0.021 0.000 0.954 23 K HN 0.429 nan 8.250 nan 0.000 0.474 24 V N 4.353 124.310 119.914 0.071 0.000 2.686 24 V HA 0.192 4.312 4.120 0.000 0.000 0.306 24 V C -0.736 175.472 176.094 0.190 0.000 1.065 24 V CA -0.969 61.413 62.300 0.136 0.000 0.894 24 V CB 1.784 33.663 31.823 0.093 0.000 1.004 24 V HN 0.816 nan 8.190 nan 0.000 0.424 25 Q N 3.097 123.059 119.800 0.270 0.000 2.243 25 Q HA 0.631 4.971 4.340 0.000 0.000 0.252 25 Q C -1.411 174.871 176.000 0.470 0.000 0.909 25 Q CA -0.259 55.772 55.803 0.381 0.000 0.922 25 Q CB 2.169 31.214 28.738 0.511 0.000 1.215 25 Q HN 0.639 nan 8.270 nan 0.000 0.427 26 F N 1.510 121.546 119.950 0.144 0.000 2.601 26 F HA 0.337 4.864 4.527 0.000 0.000 0.309 26 F C -1.487 174.269 175.800 -0.073 0.000 1.089 26 F CA -0.523 57.532 58.000 0.093 0.000 0.940 26 F CB 1.983 41.006 39.000 0.038 0.000 1.273 26 F HN 0.414 nan 8.300 nan 0.000 0.450 27 Q N 4.060 123.213 119.800 -1.079 0.000 2.309 27 Q HA 0.323 4.663 4.340 0.000 0.000 0.254 27 Q C -1.417 173.967 176.000 -1.026 0.000 0.938 27 Q CA -0.539 54.759 55.803 -0.841 0.000 0.789 27 Q CB 1.948 30.476 28.738 -0.349 0.000 1.313 27 Q HN 0.804 nan 8.270 nan 0.000 0.438 28 S N 1.647 116.853 115.700 -0.824 0.000 2.562 28 S HA 0.375 4.845 4.470 0.000 0.000 0.281 28 S C 0.823 175.366 174.600 -0.095 0.000 1.333 28 S CA 0.658 58.677 58.200 -0.302 0.000 1.052 28 S CB 0.647 63.886 63.200 0.065 0.000 0.884 28 S HN 0.782 nan 8.310 nan 0.000 0.506 29 G N 1.835 110.640 108.800 0.008 0.000 3.453 29 G HA2 0.549 4.509 3.960 0.000 0.000 0.263 29 G HA3 0.549 4.509 3.960 0.000 0.000 0.263 29 G C 0.593 175.525 174.900 0.053 0.000 1.060 29 G CA 0.131 45.252 45.100 0.035 0.000 0.793 29 G HN 1.430 nan 8.290 nan 0.000 0.532 30 G N -1.010 107.831 108.800 0.069 0.000 2.515 30 G HA2 0.448 4.408 3.960 0.000 0.000 0.686 30 G HA3 0.448 4.408 3.960 0.000 0.000 0.686 30 G C 0.001 174.955 174.900 0.090 0.000 1.274 30 G CA -0.373 44.767 45.100 0.066 0.000 0.874 30 G HN 1.309 nan 8.290 nan 0.000 0.631 31 A N 0.933 123.798 122.820 0.075 0.000 2.548 31 A HA 0.500 4.820 4.320 0.000 0.000 0.247 31 A C 1.447 179.092 177.584 0.103 0.000 1.067 31 A CA 1.407 53.506 52.037 0.102 0.000 0.757 31 A CB -0.246 18.799 19.000 0.074 0.000 0.996 31 A HN 2.337 nan 8.150 nan 0.000 0.504 32 N N 0.374 119.148 118.700 0.122 0.000 2.735 32 N HA -0.187 4.553 4.740 0.000 0.000 0.248 32 N C 0.176 175.726 175.510 0.067 0.000 1.083 32 N CA 0.671 53.767 53.050 0.077 0.000 0.703 32 N CB -0.878 37.641 38.487 0.052 0.000 1.005 32 N HN 1.086 nan 8.380 nan 0.000 0.550 33 S N -0.458 115.293 115.700 0.085 0.000 2.610 33 S HA 0.644 5.114 4.470 0.000 0.000 0.273 33 S C -2.504 172.142 174.600 0.077 0.000 1.274 33 S CA -1.149 57.096 58.200 0.074 0.000 1.023 33 S CB 1.960 65.208 63.200 0.080 0.000 0.962 33 S HN 0.035 nan 8.310 nan 0.000 0.523 34 P HA 0.352 nan 4.420 nan 0.000 0.269 34 P C -0.927 176.423 177.300 0.084 0.000 1.215 34 P CA -0.229 62.903 63.100 0.053 0.000 0.780 34 P CB 0.345 32.063 31.700 0.029 0.000 0.898 35 A N 2.338 125.222 122.820 0.107 0.000 2.306 35 A HA 0.653 4.973 4.320 0.000 0.000 0.330 35 A C -1.123 176.559 177.584 0.163 0.000 1.146 35 A CA -0.414 51.739 52.037 0.193 0.000 0.827 35 A CB 0.347 19.561 19.000 0.356 0.000 1.178 35 A HN 0.538 nan 8.150 nan 0.000 0.490 36 L N 2.096 123.404 121.223 0.142 0.000 2.388 36 L HA 0.552 4.892 4.340 0.000 0.000 0.267 36 L C -1.881 175.038 176.870 0.081 0.000 0.995 36 L CA -0.430 54.415 54.840 0.007 0.000 0.864 36 L CB 0.556 42.478 42.059 -0.229 0.000 1.216 36 L HN 0.558 nan 8.230 nan 0.000 0.430 37 Y N 5.334 125.569 120.300 -0.108 0.000 2.336 37 Y HA 0.489 5.039 4.550 0.000 0.000 0.335 37 Y C -0.096 175.619 175.900 -0.308 0.000 1.046 37 Y CA -0.631 57.391 58.100 -0.130 0.000 1.198 37 Y CB 1.132 39.574 38.460 -0.030 0.000 1.182 37 Y HN 0.431 nan 8.280 nan 0.000 0.502 38 L N 5.959 127.019 121.223 -0.272 0.000 2.294 38 L HA 0.432 4.772 4.340 0.000 0.000 0.283 38 L C -0.746 176.004 176.870 -0.200 0.000 1.015 38 L CA -0.467 54.052 54.840 -0.536 0.000 0.831 38 L CB 0.857 42.267 42.059 -1.082 0.000 1.217 38 L HN 0.425 nan 8.230 nan 0.000 0.420 39 L N 2.278 123.451 121.223 -0.083 0.000 2.334 39 L HA 0.381 4.721 4.340 0.000 0.000 0.277 39 L C 0.231 177.303 176.870 0.336 0.000 1.075 39 L CA -0.471 54.308 54.840 -0.102 0.000 0.804 39 L CB 1.329 43.087 42.059 -0.501 0.000 1.174 39 L HN 0.508 nan 8.230 nan 0.000 0.438 40 D N 0.993 121.602 120.400 0.348 0.000 2.411 40 D HA 0.315 4.955 4.640 0.000 0.000 0.251 40 D C 0.235 176.595 176.300 0.101 0.000 1.201 40 D CA -0.028 54.137 54.000 0.275 0.000 0.996 40 D CB 1.623 42.559 40.800 0.226 0.000 1.101 40 D HN 0.572 nan 8.370 nan 0.000 0.504 41 G N -0.105 108.682 108.800 -0.021 0.000 2.535 41 G HA2 0.190 4.150 3.960 0.000 0.000 0.282 41 G HA3 0.190 4.150 3.960 0.000 0.000 0.282 41 G C 0.921 175.728 174.900 -0.155 0.000 1.350 41 G CA -0.393 44.608 45.100 -0.166 0.000 1.039 41 G HN 0.472 nan 8.290 nan 0.000 0.509 42 L N -0.626 120.492 121.223 -0.174 0.000 2.013 42 L HA -0.056 4.284 4.340 0.000 0.000 0.212 42 L C 2.234 179.047 176.870 -0.096 0.000 1.073 42 L CA 1.709 56.442 54.840 -0.178 0.000 0.753 42 L CB -0.247 41.763 42.059 -0.082 0.000 0.890 42 L HN 0.459 nan 8.230 nan 0.000 0.432 43 R N 0.165 120.660 120.500 -0.009 0.000 3.782 43 R HA 0.394 4.734 4.340 0.000 0.000 0.291 43 R C 0.113 176.427 176.300 0.023 0.000 1.539 43 R CA 0.150 56.268 56.100 0.030 0.000 1.345 43 R CB -0.244 30.105 30.300 0.081 0.000 1.408 43 R HN 0.341 nan 8.270 nan 0.000 0.654 44 A N 1.413 124.208 122.820 -0.042 0.000 2.524 44 A HA 0.030 4.350 4.320 0.000 0.000 0.250 44 A C 0.164 177.737 177.584 -0.019 0.000 1.078 44 A CA 0.128 52.142 52.037 -0.038 0.000 0.761 44 A CB 0.277 19.191 19.000 -0.143 0.000 1.012 44 A HN 0.442 nan 8.150 nan 0.000 0.500 45 Q N 0.890 120.698 119.800 0.013 0.000 2.199 45 Q HA 0.268 4.609 4.340 0.000 0.000 0.232 45 Q C -0.524 175.475 176.000 -0.001 0.000 0.969 45 Q CA -0.799 55.014 55.803 0.016 0.000 0.925 45 Q CB 0.858 29.616 28.738 0.034 0.000 1.198 45 Q HN 0.699 nan 8.270 nan 0.000 0.494 46 D N 0.232 120.622 120.400 -0.015 0.000 2.339 46 D HA -0.067 4.573 4.640 0.000 0.000 0.217 46 D C 0.458 176.682 176.300 -0.127 0.000 1.050 46 D CA 0.524 54.499 54.000 -0.042 0.000 0.856 46 D CB 0.226 41.011 40.800 -0.025 0.000 0.922 46 D HN 0.499 nan 8.370 nan 0.000 0.518 47 D N -0.912 119.384 120.400 -0.173 0.000 2.431 47 D HA -0.005 4.635 4.640 0.000 0.000 0.235 47 D C 0.268 176.082 176.300 -0.810 0.000 0.980 47 D CA 0.311 54.032 54.000 -0.464 0.000 0.912 47 D CB 0.028 40.622 40.800 -0.343 0.000 1.056 47 D HN 0.095 nan 8.370 nan 0.000 0.494 48 F N -0.154 119.794 119.950 -0.003 0.000 2.645 48 F HA 0.361 4.888 4.527 0.000 0.000 0.310 48 F C 0.039 175.846 175.800 0.013 0.000 1.102 48 F CA -1.412 56.595 58.000 0.012 0.000 0.952 48 F CB 2.088 41.081 39.000 -0.011 0.000 1.326 48 F HN -0.217 nan 8.300 nan 0.000 0.456 49 S N 0.440 116.296 115.700 0.260 0.000 2.565 49 S HA 0.334 4.805 4.470 0.000 0.000 0.276 49 S C 1.272 175.898 174.600 0.043 0.000 1.326 49 S CA 0.109 58.415 58.200 0.176 0.000 1.045 49 S CB 1.104 64.444 63.200 0.234 0.000 0.918 49 S HN 0.904 nan 8.310 nan 0.000 0.505 50 G N 3.162 111.925 108.800 -0.062 0.000 2.462 50 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 50 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 50 G C 0.913 175.251 174.900 -0.935 0.000 1.121 50 G CA 0.469 45.262 45.100 -0.511 0.000 0.758 50 G HN 0.894 nan 8.290 nan 0.000 0.559 51 W N 0.141 121.262 121.300 -0.298 0.000 2.374 51 W HA 0.066 4.726 4.660 0.000 0.000 0.288 51 W C 2.183 178.510 176.519 -0.320 0.000 1.218 51 W CA 0.958 58.172 57.345 -0.219 0.000 1.245 51 W CB 0.115 29.515 29.460 -0.099 0.000 1.126 51 W HN 0.219 nan 8.180 nan 0.000 0.545 52 D N -0.507 119.852 120.400 -0.068 0.000 2.277 52 D HA -0.049 4.591 4.640 0.000 0.000 0.209 52 D C 1.907 178.079 176.300 -0.212 0.000 0.970 52 D CA 0.881 54.823 54.000 -0.096 0.000 0.874 52 D CB -0.142 40.706 40.800 0.080 0.000 0.982 52 D HN 0.039 nan 8.370 nan 0.000 0.504 53 I N 0.412 120.810 120.570 -0.287 0.000 2.315 53 I HA -0.139 4.031 4.170 0.000 0.000 0.248 53 I C 1.186 177.061 176.117 -0.404 0.000 1.117 53 I CA 0.854 61.950 61.300 -0.340 0.000 1.404 53 I CB -0.088 37.718 38.000 -0.323 0.000 1.071 53 I HN 0.054 nan 8.210 nan 0.000 0.419 54 N N -0.185 118.170 118.700 -0.576 0.000 2.171 54 N HA 0.077 4.817 4.740 0.000 0.000 0.212 54 N C 0.401 175.745 175.510 -0.277 0.000 1.184 54 N CA 0.380 53.124 53.050 -0.510 0.000 0.888 54 N CB 1.107 39.047 38.487 -0.912 0.000 1.038 54 N HN 0.359 nan 8.380 nan 0.000 0.517 55 T N -2.229 112.179 114.554 -0.242 0.000 2.864 55 T HA 0.469 4.819 4.350 0.000 0.000 0.299 55 T C -2.894 171.579 174.700 -0.380 0.000 1.166 55 T CA -1.471 60.517 62.100 -0.186 0.000 1.007 55 T CB 2.801 71.729 68.868 0.100 0.000 1.219 55 T HN -0.316 nan 8.240 nan 0.000 0.506 56 P HA 0.377 nan 4.420 nan 0.000 0.254 56 P C 1.240 177.989 177.300 -0.917 0.000 1.494 56 P CA -0.081 62.446 63.100 -0.956 0.000 0.961 56 P CB -0.271 30.613 31.700 -1.360 0.000 1.493 57 A N -0.035 122.486 122.820 -0.498 0.000 1.894 57 A HA -0.286 4.034 4.320 0.000 0.000 0.220 57 A C 1.742 179.341 177.584 0.023 0.000 1.237 57 A CA 1.957 53.945 52.037 -0.082 0.000 0.660 57 A CB -1.751 17.155 19.000 -0.157 0.000 0.835 57 A HN 0.130 nan 8.150 nan 0.000 0.461 58 F N -0.387 119.545 119.950 -0.030 0.000 2.102 58 F HA -0.110 4.417 4.527 0.000 0.000 0.298 58 F C 2.438 178.251 175.800 0.022 0.000 1.105 58 F CA 1.507 59.507 58.000 -0.001 0.000 1.239 58 F CB -0.728 38.248 39.000 -0.039 0.000 0.991 58 F HN 0.414 nan 8.300 nan 0.000 0.474 59 E N -0.547 119.727 120.200 0.123 0.000 2.038 59 E HA -0.241 4.109 4.350 0.000 0.000 0.195 59 E C 2.276 178.966 176.600 0.149 0.000 1.000 59 E CA 1.610 58.040 56.400 0.050 0.000 0.803 59 E CB -0.283 29.360 29.700 -0.095 0.000 0.750 59 E HN 0.362 nan 8.360 nan 0.000 0.448 60 W N -0.410 120.943 121.300 0.088 0.000 2.350 60 W HA -0.178 4.483 4.660 0.001 0.000 0.289 60 W C 1.707 178.124 176.519 -0.169 0.000 1.215 60 W CA 0.760 58.085 57.345 -0.033 0.000 1.236 60 W CB -0.961 28.481 29.460 -0.029 0.000 1.130 60 W HN 0.275 nan 8.180 nan 0.000 0.541 61 Y N -0.231 120.202 120.300 0.221 0.000 2.466 61 Y HA 0.048 4.598 4.550 0.000 0.000 0.272 61 Y C 0.851 176.797 175.900 0.077 0.000 1.169 61 Y CA -0.083 58.083 58.100 0.111 0.000 1.285 61 Y CB -0.463 38.034 38.460 0.062 0.000 1.078 61 Y HN -0.321 nan 8.280 nan 0.000 0.523 62 D N 1.109 121.617 120.400 0.180 0.000 2.493 62 D HA -0.077 4.563 4.640 0.000 0.000 0.240 62 D C 0.250 176.584 176.300 0.056 0.000 1.142 62 D CA 0.867 54.928 54.000 0.103 0.000 0.872 62 D CB 0.469 41.315 40.800 0.076 0.000 1.173 62 D HN 0.305 nan 8.370 nan 0.000 0.467 63 Q N 1.188 121.012 119.800 0.040 0.000 2.494 63 Q HA -0.235 4.105 4.340 0.000 0.000 0.272 63 Q C 0.519 176.527 176.000 0.015 0.000 1.145 63 Q CA 0.935 56.751 55.803 0.022 0.000 0.943 63 Q CB -1.861 26.884 28.738 0.011 0.000 1.338 63 Q HN 0.577 nan 8.270 nan 0.000 0.492 64 S N -2.646 113.071 115.700 0.030 0.000 2.535 64 S HA 0.374 4.844 4.470 0.000 0.000 0.214 64 S C 1.360 175.978 174.600 0.030 0.000 0.980 64 S CA 0.626 58.833 58.200 0.011 0.000 0.907 64 S CB 1.155 64.361 63.200 0.009 0.000 0.790 64 S HN 0.998 nan 8.310 nan 0.000 0.510 65 G N 0.915 109.740 108.800 0.041 0.000 2.159 65 G HA2 -0.208 3.752 3.960 0.000 0.000 0.256 65 G HA3 -0.208 3.752 3.960 0.000 0.000 0.256 65 G C -0.185 174.747 174.900 0.054 0.000 0.977 65 G CA 0.335 45.459 45.100 0.040 0.000 0.652 65 G HN 0.538 nan 8.290 nan 0.000 0.531 66 L N 1.315 122.584 121.223 0.077 0.000 2.341 66 L HA 0.596 4.936 4.340 0.000 0.000 0.278 66 L C 0.214 177.125 176.870 0.069 0.000 1.005 66 L CA -0.804 54.084 54.840 0.080 0.000 0.818 66 L CB 2.126 44.250 42.059 0.108 0.000 1.259 66 L HN 0.073 nan 8.230 nan 0.000 0.418 67 S N 1.968 117.709 115.700 0.068 0.000 2.499 67 S HA 0.350 4.820 4.470 0.000 0.000 0.275 67 S C -0.087 174.532 174.600 0.032 0.000 1.257 67 S CA -0.538 57.690 58.200 0.046 0.000 1.050 67 S CB 1.257 64.589 63.200 0.220 0.000 0.937 67 S HN 0.269 nan 8.310 nan 0.000 0.490 68 V N 4.966 124.858 119.914 -0.036 0.000 2.383 68 V HA 0.334 4.454 4.120 0.000 0.000 0.275 68 V C -0.166 175.982 176.094 0.090 0.000 1.036 68 V CA -0.502 61.780 62.300 -0.030 0.000 0.889 68 V CB 1.287 33.098 31.823 -0.020 0.000 0.985 68 V HN 0.643 nan 8.190 nan 0.000 0.459 69 V N 6.811 126.723 119.914 -0.004 0.000 2.378 69 V HA 0.474 4.594 4.120 0.000 0.000 0.288 69 V C -0.061 175.964 176.094 -0.114 0.000 1.016 69 V CA -0.381 61.906 62.300 -0.023 0.000 0.840 69 V CB 1.509 33.096 31.823 -0.394 0.000 0.994 69 V HN 0.852 nan 8.190 nan 0.000 0.431 70 M N 8.020 127.644 119.600 0.039 0.000 2.065 70 M HA 0.350 4.830 4.480 0.000 0.000 0.332 70 M C -2.668 173.719 176.300 0.145 0.000 0.988 70 M CA -1.621 53.714 55.300 0.057 0.000 0.944 70 M CB 1.962 34.620 32.600 0.098 0.000 1.357 70 M HN 0.344 nan 8.290 nan 0.000 0.388 71 P HA 0.121 nan 4.420 nan 0.000 0.269 71 P C -0.719 176.737 177.300 0.259 0.000 1.209 71 P CA -0.134 63.144 63.100 0.297 0.000 0.776 71 P CB 1.191 33.187 31.700 0.492 0.000 0.876 72 V N 2.299 122.357 119.914 0.241 0.000 2.459 72 V HA 0.708 4.828 4.120 0.000 0.000 0.295 72 V C 0.833 177.007 176.094 0.132 0.000 1.029 72 V CA 0.644 63.033 62.300 0.148 0.000 0.874 72 V CB 0.520 32.392 31.823 0.080 0.000 0.985 72 V HN 1.151 nan 8.190 nan 0.000 0.438 73 G N 3.083 111.894 108.800 0.018 0.000 2.610 73 G HA2 0.429 4.389 3.960 0.000 0.000 0.304 73 G HA3 0.429 4.389 3.960 0.000 0.000 0.304 73 G C 0.477 175.158 174.900 -0.365 0.000 1.309 73 G CA -0.290 44.786 45.100 -0.041 0.000 0.906 73 G HN 2.279 nan 8.290 nan 0.000 0.521 74 G N -1.157 107.451 108.800 -0.320 0.000 2.255 74 G HA2 0.124 4.084 3.960 0.000 0.000 0.239 74 G HA3 0.124 4.084 3.960 0.000 0.000 0.239 74 G C 0.337 174.789 174.900 -0.747 0.000 1.083 74 G CA 1.360 45.919 45.100 -0.901 0.000 0.826 74 G HN 1.582 nan 8.290 nan 0.000 0.493 75 Q N -0.132 119.495 119.800 -0.288 0.000 2.286 75 Q HA 0.379 4.719 4.340 0.000 0.000 0.290 75 Q C 1.363 177.193 176.000 -0.283 0.000 1.049 75 Q CA 0.989 56.665 55.803 -0.212 0.000 0.923 75 Q CB 0.056 28.795 28.738 0.001 0.000 1.183 75 Q HN 1.000 nan 8.270 nan 0.000 0.383 76 S N 1.005 116.557 115.700 -0.247 0.000 3.270 76 S HA -0.255 4.215 4.470 0.000 0.000 0.293 76 S C 0.971 175.637 174.600 0.109 0.000 1.278 76 S CA 1.067 59.214 58.200 -0.089 0.000 1.038 76 S CB -1.783 61.402 63.200 -0.026 0.000 1.218 76 S HN 0.930 nan 8.310 nan 0.000 0.659 77 S N 0.204 115.749 115.700 -0.258 0.000 2.428 77 S HA 0.088 4.558 4.470 0.000 0.000 0.230 77 S C 0.918 175.620 174.600 0.170 0.000 1.014 77 S CA 0.956 59.037 58.200 -0.197 0.000 0.957 77 S CB -0.635 61.708 63.200 -1.428 0.000 0.784 77 S HN 0.801 nan 8.310 nan 0.000 0.499 78 F N -0.590 119.180 119.950 -0.301 0.000 3.006 78 F HA -0.255 4.272 4.527 -0.000 0.000 0.289 78 F C 0.061 175.908 175.800 0.078 0.000 0.772 78 F CA 0.559 58.507 58.000 -0.088 0.000 1.162 78 F CB -2.699 36.254 39.000 -0.078 0.000 1.382 78 F HN 0.258 nan 8.300 nan 0.000 0.406 79 Y N -1.313 118.996 120.300 0.015 0.000 3.108 79 Y HA -0.230 4.321 4.550 0.000 0.000 0.208 79 Y C 0.830 176.938 175.900 0.347 0.000 1.245 79 Y CA 0.873 59.038 58.100 0.109 0.000 1.171 79 Y CB -1.707 36.794 38.460 0.068 0.000 1.331 79 Y HN 0.263 nan 8.280 nan 0.000 0.534 80 S N -0.758 115.257 115.700 0.524 0.000 2.715 80 S HA 0.613 5.083 4.470 0.000 0.000 0.307 80 S C -0.622 174.330 174.600 0.587 0.000 1.119 80 S CA -0.939 57.592 58.200 0.550 0.000 0.937 80 S CB 1.280 64.860 63.200 0.633 0.000 1.150 80 S HN 0.163 nan 8.310 nan 0.000 0.521 81 D N 1.698 122.363 120.400 0.442 0.000 2.359 81 D HA 0.315 4.955 4.640 0.000 0.000 0.230 81 D C -1.086 175.441 176.300 0.380 0.000 1.118 81 D CA -0.089 54.133 54.000 0.371 0.000 0.844 81 D CB 0.353 41.273 40.800 0.200 0.000 1.059 81 D HN 0.310 nan 8.370 nan 0.000 0.493 82 W N 1.990 123.354 121.300 0.106 0.000 2.251 82 W HA 0.124 4.784 4.660 0.000 0.000 0.329 82 W C 1.155 177.716 176.519 0.070 0.000 1.234 82 W CA -0.598 56.783 57.345 0.060 0.000 1.228 82 W CB -0.035 29.497 29.460 0.120 0.000 1.135 82 W HN 0.480 nan 8.180 nan 0.000 0.576 83 Y N 0.579 121.035 120.300 0.260 0.000 2.184 83 Y HA -0.141 4.409 4.550 0.000 0.000 0.290 83 Y C 1.514 177.524 175.900 0.183 0.000 1.129 83 Y CA 1.487 59.693 58.100 0.176 0.000 1.144 83 Y CB -0.259 38.270 38.460 0.115 0.000 0.995 83 Y HN 0.145 nan 8.280 nan 0.000 0.513 84 Q N -0.300 119.738 119.800 0.398 0.000 2.297 84 Q HA 0.365 4.705 4.340 0.000 0.000 0.269 84 Q C -2.527 173.654 176.000 0.301 0.000 1.051 84 Q CA -2.537 53.439 55.803 0.288 0.000 0.869 84 Q CB 0.423 29.303 28.738 0.237 0.000 1.346 84 Q HN -0.038 nan 8.270 nan 0.000 0.457 85 P HA 0.015 nan 4.420 nan 0.000 0.268 85 P C -1.014 176.333 177.300 0.077 0.000 1.208 85 P CA 0.175 63.323 63.100 0.079 0.000 0.777 85 P CB 0.400 32.119 31.700 0.033 0.000 0.875 86 A N 2.299 124.991 122.820 -0.214 0.000 2.527 86 A HA 0.308 4.628 4.320 0.000 0.000 0.313 86 A C -0.144 177.364 177.584 -0.126 0.000 1.410 86 A CA -0.178 51.597 52.037 -0.435 0.000 1.060 86 A CB -0.831 17.146 19.000 -1.705 0.000 1.137 86 A HN 0.542 nan 8.150 nan 0.000 0.542 87 c N 2.291 120.926 118.600 0.059 0.000 2.295 87 c HA 0.848 5.418 4.570 0.000 0.000 0.331 87 c C 1.138 175.063 174.090 -0.275 0.000 1.280 87 c CA 0.097 56.386 56.329 -0.067 0.000 1.746 87 c CB 0.478 42.975 42.510 -0.021 0.000 2.328 87 c HN 1.024 nan 8.230 nan 0.000 0.521 88 G N 2.092 110.596 108.800 -0.493 0.000 2.975 88 G HA2 0.389 4.349 3.960 0.000 0.000 0.291 88 G HA3 0.389 4.349 3.960 0.000 0.000 0.291 88 G C 0.304 174.984 174.900 -0.367 0.000 1.334 88 G CA -0.289 44.361 45.100 -0.750 0.000 0.843 88 G HN 0.472 nan 8.290 nan 0.000 0.548 89 K N -0.148 120.072 120.400 -0.301 0.000 2.063 89 K HA -0.091 4.229 4.320 0.000 0.000 0.208 89 K C 2.519 179.046 176.600 -0.121 0.000 1.048 89 K CA 1.581 57.774 56.287 -0.157 0.000 0.928 89 K CB -0.613 31.822 32.500 -0.108 0.000 0.713 89 K HN 0.427 nan 8.250 nan 0.000 0.442 90 A N 0.784 123.529 122.820 -0.125 0.000 2.168 90 A HA 0.219 4.539 4.320 0.000 0.000 0.215 90 A C 1.015 178.552 177.584 -0.077 0.000 1.152 90 A CA 1.324 53.316 52.037 -0.076 0.000 0.716 90 A CB -0.165 18.809 19.000 -0.042 0.000 0.794 90 A HN 0.448 nan 8.150 nan 0.000 0.465 91 G N -2.752 105.981 108.800 -0.111 0.000 2.316 91 G HA2 0.154 4.114 3.960 0.000 0.000 0.349 91 G HA3 0.154 4.114 3.960 0.000 0.000 0.349 91 G C -0.589 174.246 174.900 -0.108 0.000 1.274 91 G CA -0.505 44.540 45.100 -0.091 0.000 1.018 91 G HN 0.690 nan 8.290 nan 0.000 0.486 92 c N 0.166 118.715 118.600 -0.085 0.000 2.401 92 c HA 0.993 5.563 4.570 0.000 0.000 0.356 92 c C 0.211 174.238 174.090 -0.105 0.000 1.192 92 c CA -0.206 56.066 56.329 -0.096 0.000 2.028 92 c CB 0.863 43.334 42.510 -0.064 0.000 2.344 92 c HN 1.133 nan 8.230 nan 0.000 0.525 93 Q N -0.594 119.111 119.800 -0.159 0.000 2.647 93 Q HA 0.415 4.755 4.340 0.000 0.000 0.283 93 Q C -1.584 174.293 176.000 -0.206 0.000 0.943 93 Q CA -0.501 55.212 55.803 -0.149 0.000 0.813 93 Q CB 0.808 29.474 28.738 -0.120 0.000 1.477 93 Q HN 0.556 nan 8.270 nan 0.000 0.393 94 T N 1.899 116.382 114.554 -0.119 0.000 2.832 94 T HA 0.323 4.673 4.350 0.000 0.000 0.296 94 T C -1.236 173.456 174.700 -0.014 0.000 0.968 94 T CA 0.082 62.131 62.100 -0.084 0.000 1.107 94 T CB 0.080 68.919 68.868 -0.047 0.000 0.916 94 T HN 0.284 nan 8.240 nan 0.000 0.517 95 Y N 3.112 123.261 120.300 -0.252 0.000 2.388 95 Y HA 0.380 4.930 4.550 0.000 0.000 0.328 95 Y C 0.498 176.346 175.900 -0.087 0.000 0.963 95 Y CA -1.560 56.362 58.100 -0.296 0.000 1.240 95 Y CB 1.042 39.000 38.460 -0.836 0.000 1.118 95 Y HN 0.414 nan 8.280 nan 0.000 0.484 96 K N 3.628 124.007 120.400 -0.034 0.000 3.253 96 K HA 0.096 4.417 4.320 0.000 0.000 0.174 96 K C 0.279 176.898 176.600 0.031 0.000 1.071 96 K CA -0.253 56.074 56.287 0.066 0.000 0.836 96 K CB -0.076 32.440 32.500 0.027 0.000 0.922 96 K HN 0.680 nan 8.250 nan 0.000 0.565 97 W N 0.989 122.367 121.300 0.131 0.000 2.425 97 W HA -0.054 4.606 4.660 0.000 0.000 0.277 97 W C 2.042 178.744 176.519 0.305 0.000 1.231 97 W CA 0.870 58.346 57.345 0.219 0.000 1.248 97 W CB 0.291 29.825 29.460 0.123 0.000 1.117 97 W HN 0.491 nan 8.180 nan 0.000 0.568 98 E N -0.360 120.102 120.200 0.436 0.000 2.072 98 E HA -0.170 4.180 4.350 0.000 0.000 0.191 98 E C 1.936 178.658 176.600 0.202 0.000 0.985 98 E CA 1.869 58.457 56.400 0.314 0.000 0.801 98 E CB -0.148 29.721 29.700 0.282 0.000 0.750 98 E HN 0.027 nan 8.360 nan 0.000 0.452 99 T N 0.581 115.249 114.554 0.191 0.000 2.708 99 T HA -0.160 4.190 4.350 0.000 0.000 0.266 99 T C 1.354 176.130 174.700 0.127 0.000 1.037 99 T CA 1.271 63.450 62.100 0.131 0.000 1.146 99 T CB -0.460 68.478 68.868 0.116 0.000 0.865 99 T HN 0.254 nan 8.240 nan 0.000 0.435 100 F N 1.914 121.869 119.950 0.008 0.000 2.069 100 F HA -0.067 4.460 4.527 0.000 0.000 0.298 100 F C 1.874 177.729 175.800 0.091 0.000 1.113 100 F CA 1.291 59.276 58.000 -0.025 0.000 1.214 100 F CB -0.594 38.291 39.000 -0.192 0.000 0.978 100 F HN 0.062 nan 8.300 nan 0.000 0.474 101 L N -0.256 120.984 121.223 0.028 0.000 2.217 101 L HA -0.123 4.217 4.340 0.000 0.000 0.211 101 L C 2.146 179.034 176.870 0.031 0.000 1.107 101 L CA 1.587 56.460 54.840 0.055 0.000 0.783 101 L CB -0.997 41.253 42.059 0.319 0.000 0.919 101 L HN 0.361 nan 8.230 nan 0.000 0.442 102 T N -5.522 108.998 114.554 -0.057 0.000 3.086 102 T HA 0.108 4.458 4.350 0.000 0.000 0.250 102 T C 1.335 175.961 174.700 -0.124 0.000 1.074 102 T CA 0.511 62.501 62.100 -0.184 0.000 0.988 102 T CB 0.395 68.968 68.868 -0.492 0.000 0.988 102 T HN 0.392 nan 8.240 nan 0.000 0.530 103 S N 0.578 116.229 115.700 -0.083 0.000 3.640 103 S HA 0.167 4.637 4.470 0.000 0.000 0.246 103 S C 1.456 176.028 174.600 -0.047 0.000 1.133 103 S CA -0.068 58.103 58.200 -0.048 0.000 0.882 103 S CB -0.120 63.079 63.200 -0.001 0.000 1.015 103 S HN 0.321 nan 8.310 nan 0.000 0.469 104 E N 1.868 122.034 120.200 -0.057 0.000 2.051 104 E HA 0.023 4.373 4.350 0.000 0.000 0.192 104 E C 2.013 178.547 176.600 -0.110 0.000 0.991 104 E CA 1.274 57.657 56.400 -0.029 0.000 0.799 104 E CB -0.219 29.529 29.700 0.080 0.000 0.748 104 E HN 0.366 nan 8.360 nan 0.000 0.449 105 L N 1.250 122.222 121.223 -0.419 0.000 2.005 105 L HA -0.066 4.274 4.340 0.000 0.000 0.207 105 L C -0.548 176.290 176.870 -0.054 0.000 1.072 105 L CA 1.299 55.903 54.840 -0.393 0.000 0.744 105 L CB -1.144 40.481 42.059 -0.723 0.000 0.895 105 L HN 0.104 nan 8.230 nan 0.000 0.433 106 P HA -0.112 nan 4.420 nan 0.000 0.217 106 P C 1.546 178.850 177.300 0.007 0.000 1.150 106 P CA 1.798 64.922 63.100 0.040 0.000 0.832 106 P CB -0.223 31.460 31.700 -0.028 0.000 0.787 107 G N -0.802 107.999 108.800 0.002 0.000 2.421 107 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 107 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 107 G C 1.540 176.456 174.900 0.027 0.000 1.171 107 G CA 0.540 45.643 45.100 0.004 0.000 0.775 107 G HN 0.256 nan 8.290 nan 0.000 0.543 108 W N 1.017 122.260 121.300 -0.095 0.000 2.388 108 W HA 0.099 4.759 4.660 -0.000 0.000 0.294 108 W C 2.316 178.759 176.519 -0.128 0.000 1.212 108 W CA 0.840 58.127 57.345 -0.095 0.000 1.271 108 W CB -0.098 29.313 29.460 -0.083 0.000 1.126 108 W HN 0.097 nan 8.180 nan 0.000 0.535 109 L N 0.241 121.547 121.223 0.138 0.000 2.201 109 L HA -0.217 4.123 4.340 0.000 0.000 0.212 109 L C 2.588 179.366 176.870 -0.153 0.000 1.105 109 L CA 1.629 56.445 54.840 -0.040 0.000 0.775 109 L CB -0.812 41.237 42.059 -0.017 0.000 0.913 109 L HN 0.167 nan 8.230 nan 0.000 0.440 110 Q N 0.097 119.818 119.800 -0.133 0.000 2.096 110 Q HA -0.143 4.197 4.340 0.000 0.000 0.197 110 Q C 2.279 178.119 176.000 -0.267 0.000 0.964 110 Q CA 1.404 57.108 55.803 -0.165 0.000 0.838 110 Q CB 0.006 28.664 28.738 -0.133 0.000 0.906 110 Q HN 0.455 nan 8.270 nan 0.000 0.444 111 A N 0.805 123.444 122.820 -0.300 0.000 1.968 111 A HA -0.089 4.232 4.320 0.000 0.000 0.217 111 A C 1.555 178.898 177.584 -0.401 0.000 1.169 111 A CA 1.343 53.176 52.037 -0.340 0.000 0.638 111 A CB -0.185 18.622 19.000 -0.321 0.000 0.812 111 A HN 0.479 nan 8.150 nan 0.000 0.446 112 N N -1.721 116.602 118.700 -0.628 0.000 2.227 112 N HA 0.083 4.823 4.740 0.000 0.000 0.196 112 N C 0.526 175.802 175.510 -0.391 0.000 1.142 112 N CA 0.121 52.756 53.050 -0.691 0.000 0.887 112 N CB 0.556 38.097 38.487 -1.577 0.000 1.022 112 N HN 0.239 nan 8.380 nan 0.000 0.500 113 R N 0.156 120.510 120.500 -0.243 0.000 2.549 113 R HA 0.112 4.452 4.340 0.000 0.000 0.399 113 R C -0.639 175.742 176.300 0.135 0.000 0.964 113 R CA -0.392 55.664 56.100 -0.072 0.000 1.173 113 R CB -0.256 29.897 30.300 -0.245 0.000 1.535 113 R HN 0.122 nan 8.270 nan 0.000 0.551 114 H N -0.898 118.106 119.070 -0.111 0.000 2.713 114 H HA -0.128 4.428 4.556 0.000 0.000 0.311 114 H C -0.423 174.907 175.328 0.004 0.000 1.175 114 H CA 0.362 56.380 56.048 -0.050 0.000 1.143 114 H CB -1.936 27.812 29.762 -0.023 0.000 1.434 114 H HN -0.111 nan 8.280 nan 0.000 0.418 115 V N 0.310 120.268 119.914 0.074 0.000 2.465 115 V HA 0.085 4.205 4.120 0.000 0.000 0.279 115 V C 1.078 177.200 176.094 0.046 0.000 1.045 115 V CA -0.789 61.575 62.300 0.106 0.000 0.938 115 V CB 1.645 33.547 31.823 0.130 0.000 0.986 115 V HN 0.335 nan 8.190 nan 0.000 0.467 116 K N 7.729 128.160 120.400 0.053 0.000 2.436 116 K HA 0.102 4.423 4.320 0.000 0.000 0.282 116 K C -1.203 175.393 176.600 -0.007 0.000 1.044 116 K CA -1.000 55.294 56.287 0.012 0.000 1.028 116 K CB 0.798 33.308 32.500 0.017 0.000 0.919 116 K HN 0.447 nan 8.250 nan 0.000 0.474 117 P HA -0.108 nan 4.420 nan 0.000 0.223 117 P C 0.149 177.368 177.300 -0.134 0.000 1.151 117 P CA 1.030 64.085 63.100 -0.076 0.000 0.787 117 P CB 0.135 31.789 31.700 -0.077 0.000 0.788 118 T N -6.079 108.411 114.554 -0.107 0.000 2.883 118 T HA 0.585 4.935 4.350 0.000 0.000 0.284 118 T C 0.713 175.356 174.700 -0.095 0.000 1.041 118 T CA -0.124 61.896 62.100 -0.134 0.000 1.007 118 T CB 1.044 69.857 68.868 -0.092 0.000 1.220 118 T HN 0.108 nan 8.240 nan 0.000 0.552 119 G N 0.880 109.630 108.800 -0.084 0.000 2.295 119 G HA2 -0.153 3.807 3.960 0.000 0.000 0.287 119 G HA3 -0.153 3.807 3.960 0.000 0.000 0.287 119 G C 0.052 174.940 174.900 -0.020 0.000 1.055 119 G CA 0.203 45.287 45.100 -0.027 0.000 0.922 119 G HN 0.955 nan 8.290 nan 0.000 0.503 120 S N -0.855 114.806 115.700 -0.065 0.000 2.745 120 S HA 0.922 5.392 4.470 0.000 0.000 0.292 120 S C 0.486 175.164 174.600 0.131 0.000 1.133 120 S CA 0.007 58.198 58.200 -0.015 0.000 0.998 120 S CB 1.995 65.094 63.200 -0.168 0.000 1.087 120 S HN 1.667 nan 8.310 nan 0.000 0.551 121 A N 0.474 123.374 122.820 0.134 0.000 2.374 121 A HA 0.823 5.143 4.320 0.000 0.000 0.317 121 A C -1.202 176.434 177.584 0.087 0.000 1.094 121 A CA -0.763 51.344 52.037 0.117 0.000 0.765 121 A CB 1.442 20.320 19.000 -0.203 0.000 1.268 121 A HN 0.715 nan 8.150 nan 0.000 0.438 122 V N 2.424 122.313 119.914 -0.043 0.000 2.577 122 V HA 0.683 4.803 4.120 0.000 0.000 0.303 122 V C -1.460 174.521 176.094 -0.188 0.000 1.042 122 V CA -0.350 61.795 62.300 -0.259 0.000 0.872 122 V CB 1.781 33.093 31.823 -0.852 0.000 0.998 122 V HN 0.848 nan 8.190 nan 0.000 0.423 123 V N 6.225 126.014 119.914 -0.208 0.000 2.577 123 V HA 0.913 5.033 4.120 0.000 0.000 0.303 123 V C 0.503 176.523 176.094 -0.124 0.000 1.042 123 V CA 0.180 62.376 62.300 -0.173 0.000 0.872 123 V CB 1.495 33.160 31.823 -0.264 0.000 0.998 123 V HN 1.078 nan 8.190 nan 0.000 0.423 124 G N 4.365 113.132 108.800 -0.054 0.000 2.569 124 G HA2 0.836 4.796 3.960 0.000 0.000 0.300 124 G HA3 0.836 4.796 3.960 0.000 0.000 0.300 124 G C -1.374 173.484 174.900 -0.070 0.000 1.269 124 G CA -0.674 44.419 45.100 -0.012 0.000 0.959 124 G HN 0.686 nan 8.290 nan 0.000 0.478 125 L N -0.854 120.217 121.223 -0.254 0.000 2.350 125 L HA 0.869 5.209 4.340 0.000 0.000 0.260 125 L C 0.686 177.149 176.870 -0.677 0.000 1.015 125 L CA -0.537 53.894 54.840 -0.682 0.000 0.821 125 L CB 0.388 41.554 42.059 -1.489 0.000 1.370 125 L HN 1.109 nan 8.230 nan 0.000 0.416 126 S N 1.256 116.582 115.700 -0.623 0.000 4.110 126 S HA -0.392 4.078 4.470 0.000 0.000 0.573 126 S C 1.435 175.950 174.600 -0.141 0.000 1.936 126 S CA 2.612 60.663 58.200 -0.248 0.000 4.227 126 S CB -1.191 61.804 63.200 -0.342 0.000 0.327 126 S HN 1.116 nan 8.310 nan 0.000 0.532 127 M N 1.586 121.069 119.600 -0.196 0.000 2.088 127 M HA -0.178 4.302 4.480 0.000 0.000 0.256 127 M C 1.946 178.098 176.300 -0.246 0.000 1.071 127 M CA 3.071 58.160 55.300 -0.351 0.000 1.097 127 M CB -0.808 31.411 32.600 -0.635 0.000 1.315 127 M HN 0.722 nan 8.290 nan 0.000 0.406 128 A N -0.125 122.597 122.820 -0.163 0.000 2.209 128 A HA 0.200 4.520 4.320 0.000 0.000 0.212 128 A C 2.201 179.768 177.584 -0.029 0.000 1.158 128 A CA 1.249 53.282 52.037 -0.007 0.000 0.742 128 A CB -0.925 18.110 19.000 0.058 0.000 0.790 128 A HN 0.741 nan 8.150 nan 0.000 0.472 129 A N 0.703 123.483 122.820 -0.066 0.000 1.883 129 A HA -0.146 4.174 4.320 0.000 0.000 0.217 129 A C 2.537 180.109 177.584 -0.021 0.000 1.186 129 A CA 2.313 54.317 52.037 -0.055 0.000 0.624 129 A CB -0.993 17.975 19.000 -0.053 0.000 0.822 129 A HN 1.018 nan 8.150 nan 0.000 0.444 130 S N -0.703 115.026 115.700 0.048 0.000 2.428 130 S HA -0.087 4.383 4.470 0.000 0.000 0.230 130 S C 1.996 176.663 174.600 0.112 0.000 1.014 130 S CA 1.437 59.685 58.200 0.080 0.000 0.957 130 S CB -0.568 62.742 63.200 0.182 0.000 0.784 130 S HN 0.426 nan 8.310 nan 0.000 0.499 131 S N 2.598 118.390 115.700 0.154 0.000 2.356 131 S HA 0.024 4.494 4.470 0.000 0.000 0.223 131 S C 2.400 177.021 174.600 0.035 0.000 1.032 131 S CA 1.169 59.472 58.200 0.172 0.000 1.005 131 S CB -0.990 62.351 63.200 0.235 0.000 0.867 131 S HN 0.808 nan 8.310 nan 0.000 0.449 132 A N 1.565 124.352 122.820 -0.055 0.000 1.917 132 A HA -0.109 4.211 4.320 0.000 0.000 0.219 132 A C 2.137 179.645 177.584 -0.128 0.000 1.182 132 A CA 1.429 53.368 52.037 -0.162 0.000 0.633 132 A CB -0.834 18.075 19.000 -0.152 0.000 0.819 132 A HN 0.466 nan 8.150 nan 0.000 0.448 133 L N -1.221 119.961 121.223 -0.068 0.000 2.027 133 L HA -0.140 4.200 4.340 0.000 0.000 0.206 133 L C 2.818 179.693 176.870 0.007 0.000 1.074 133 L CA 1.759 56.572 54.840 -0.045 0.000 0.745 133 L CB -1.192 40.820 42.059 -0.079 0.000 0.898 133 L HN 0.337 nan 8.230 nan 0.000 0.433 134 T N 0.680 115.271 114.554 0.062 0.000 2.684 134 T HA -0.195 4.155 4.350 0.000 0.000 0.267 134 T C 2.020 176.848 174.700 0.214 0.000 1.036 134 T CA 1.362 63.552 62.100 0.150 0.000 1.148 134 T CB -0.330 68.675 68.868 0.227 0.000 0.863 134 T HN 0.172 nan 8.240 nan 0.000 0.436 135 L N 0.654 121.976 121.223 0.165 0.000 2.042 135 L HA -0.163 4.177 4.340 0.000 0.000 0.210 135 L C 3.015 180.069 176.870 0.306 0.000 1.076 135 L CA 1.422 56.401 54.840 0.232 0.000 0.749 135 L CB -0.653 41.327 42.059 -0.133 0.000 0.893 135 L HN 0.262 nan 8.230 nan 0.000 0.432 136 A N -0.120 122.767 122.820 0.112 0.000 1.969 136 A HA -0.142 4.178 4.320 0.000 0.000 0.218 136 A C 2.196 179.828 177.584 0.079 0.000 1.169 136 A CA 1.280 53.416 52.037 0.165 0.000 0.635 136 A CB -0.593 18.452 19.000 0.076 0.000 0.810 136 A HN 0.374 nan 8.150 nan 0.000 0.445 137 I N -2.128 118.412 120.570 -0.051 0.000 2.286 137 I HA -0.237 3.933 4.170 0.000 0.000 0.248 137 I C 1.532 177.373 176.117 -0.460 0.000 1.115 137 I CA 1.273 62.390 61.300 -0.305 0.000 1.392 137 I CB -0.160 37.515 38.000 -0.541 0.000 1.065 137 I HN 0.418 nan 8.210 nan 0.000 0.418 138 Y N -1.140 119.161 120.300 0.002 0.000 2.485 138 Y HA 0.202 4.753 4.550 0.000 0.000 0.260 138 Y C 0.363 175.902 175.900 -0.602 0.000 1.173 138 Y CA -0.086 57.868 58.100 -0.243 0.000 1.252 138 Y CB 0.077 38.382 38.460 -0.259 0.000 1.123 138 Y HN 0.161 nan 8.280 nan 0.000 0.524 139 H N -0.553 118.625 119.070 0.180 0.000 2.946 139 H HA 0.168 4.724 4.556 0.000 0.000 0.217 139 H C -2.182 173.207 175.328 0.102 0.000 1.393 139 H CA -1.108 55.025 56.048 0.142 0.000 1.306 139 H CB 0.753 30.635 29.762 0.199 0.000 2.062 139 H HN 0.117 nan 8.280 nan 0.000 0.520 140 P HA -0.127 nan 4.420 nan 0.000 0.222 140 P C 1.270 178.598 177.300 0.047 0.000 1.147 140 P CA 0.983 64.132 63.100 0.082 0.000 0.790 140 P CB 0.584 32.306 31.700 0.036 0.000 0.780 141 Q N -0.079 119.734 119.800 0.021 0.000 2.083 141 Q HA -0.169 4.171 4.340 0.000 0.000 0.198 141 Q C 2.533 178.482 176.000 -0.086 0.000 0.969 141 Q CA 1.305 57.097 55.803 -0.019 0.000 0.838 141 Q CB -0.271 28.456 28.738 -0.019 0.000 0.900 141 Q HN 0.375 nan 8.270 nan 0.000 0.436 142 Q N -0.184 119.516 119.800 -0.166 0.000 2.062 142 Q HA -0.070 4.270 4.340 0.000 0.000 0.196 142 Q C -0.415 175.246 176.000 -0.565 0.000 0.967 142 Q CA 0.754 56.280 55.803 -0.462 0.000 0.832 142 Q CB 0.316 28.606 28.738 -0.747 0.000 0.899 142 Q HN 0.130 nan 8.270 nan 0.000 0.442 143 F N 1.372 121.299 119.950 -0.038 0.000 2.308 143 F HA 0.214 4.741 4.527 -0.000 0.000 0.370 143 F C 0.501 176.310 175.800 0.015 0.000 1.100 143 F CA -0.978 56.998 58.000 -0.039 0.000 1.108 143 F CB 1.679 40.647 39.000 -0.052 0.000 1.293 143 F HN -0.026 nan 8.300 nan 0.000 0.478 144 V N 0.456 120.482 119.914 0.188 0.000 3.647 144 V HA 0.224 4.344 4.120 0.000 0.000 0.279 144 V C -0.630 175.582 176.094 0.195 0.000 1.314 144 V CA 0.161 62.551 62.300 0.149 0.000 1.125 144 V CB -0.900 30.988 31.823 0.110 0.000 0.907 144 V HN 0.561 nan 8.190 nan 0.000 0.434 145 Y N 0.744 121.092 120.300 0.080 0.000 2.421 145 Y HA 0.784 5.334 4.550 -0.000 0.000 0.339 145 Y C -0.456 175.450 175.900 0.009 0.000 0.996 145 Y CA -0.961 57.165 58.100 0.042 0.000 1.046 145 Y CB 1.764 40.242 38.460 0.030 0.000 1.226 145 Y HN 0.204 nan 8.280 nan 0.000 0.445 146 A N 3.459 126.323 122.820 0.074 0.000 2.374 146 A HA 0.790 5.110 4.320 0.000 0.000 0.305 146 A C -0.736 176.863 177.584 0.025 0.000 1.053 146 A CA -0.271 51.790 52.037 0.041 0.000 0.726 146 A CB 0.971 19.943 19.000 -0.046 0.000 1.229 146 A HN 1.141 nan 8.150 nan 0.000 0.431 147 G N 0.725 109.557 108.800 0.053 0.000 2.422 147 G HA2 0.684 4.644 3.960 0.000 0.000 0.317 147 G HA3 0.684 4.644 3.960 0.000 0.000 0.317 147 G C -0.394 174.511 174.900 0.009 0.000 1.210 147 G CA 0.190 45.327 45.100 0.062 0.000 0.930 147 G HN 1.545 nan 8.290 nan 0.000 0.468 148 A N 3.469 126.311 122.820 0.037 0.000 2.311 148 A HA 0.750 5.070 4.320 0.000 0.000 0.306 148 A C -0.163 177.490 177.584 0.115 0.000 1.189 148 A CA -0.555 51.484 52.037 0.004 0.000 0.791 148 A CB 0.807 19.744 19.000 -0.104 0.000 1.172 148 A HN 0.647 nan 8.150 nan 0.000 0.481 149 M N 2.183 121.841 119.600 0.097 0.000 2.114 149 M HA 0.284 4.764 4.480 0.000 0.000 0.332 149 M C 0.319 176.703 176.300 0.140 0.000 1.014 149 M CA -0.255 55.190 55.300 0.242 0.000 0.956 149 M CB 1.356 34.065 32.600 0.180 0.000 1.551 149 M HN 0.801 nan 8.290 nan 0.000 0.427 150 S N 1.163 117.039 115.700 0.294 0.000 3.550 150 S HA -0.138 4.332 4.470 0.000 0.000 0.372 150 S C 0.200 174.914 174.600 0.191 0.000 0.966 150 S CA 0.483 58.850 58.200 0.279 0.000 1.229 150 S CB -1.456 62.070 63.200 0.544 0.000 0.917 150 S HN 1.028 nan 8.310 nan 0.000 0.496 151 G N -0.486 108.369 108.800 0.092 0.000 2.509 151 G HA2 0.669 4.630 3.960 0.000 0.000 0.328 151 G HA3 0.669 4.630 3.960 0.000 0.000 0.328 151 G C -0.665 174.256 174.900 0.035 0.000 1.194 151 G CA -1.016 44.122 45.100 0.062 0.000 0.967 151 G HN 0.433 nan 8.290 nan 0.000 0.488 152 L N 1.390 122.651 121.223 0.064 0.000 2.328 152 L HA 0.358 4.698 4.340 0.000 0.000 0.280 152 L C 0.996 177.913 176.870 0.078 0.000 1.111 152 L CA -0.201 54.659 54.840 0.033 0.000 0.909 152 L CB 0.069 42.202 42.059 0.125 0.000 1.277 152 L HN 0.470 nan 8.230 nan 0.000 0.433 153 L N 3.081 124.323 121.223 0.032 0.000 2.610 153 L HA 0.101 4.441 4.340 0.000 0.000 0.232 153 L C 0.159 177.101 176.870 0.120 0.000 1.149 153 L CA 0.256 55.124 54.840 0.047 0.000 0.872 153 L CB -0.488 41.556 42.059 -0.026 0.000 0.992 153 L HN 0.669 nan 8.230 nan 0.000 0.447 154 D N -1.590 118.880 120.400 0.116 0.000 2.945 154 D HA 0.097 4.737 4.640 0.000 0.000 0.369 154 D C -1.837 174.555 176.300 0.153 0.000 1.294 154 D CA -1.393 52.686 54.000 0.131 0.000 0.778 154 D CB 0.285 41.146 40.800 0.101 0.000 1.188 154 D HN 0.006 nan 8.370 nan 0.000 0.479 155 P HA -0.197 nan 4.420 nan 0.000 0.220 155 P C 1.249 178.755 177.300 0.343 0.000 1.144 155 P CA 1.146 64.428 63.100 0.304 0.000 0.800 155 P CB 0.164 32.100 31.700 0.393 0.000 0.772 156 S N -2.698 113.174 115.700 0.287 0.000 2.558 156 S HA 0.060 4.530 4.470 0.000 0.000 0.217 156 S C 0.996 175.648 174.600 0.086 0.000 0.975 156 S CA -0.295 58.057 58.200 0.253 0.000 0.912 156 S CB -0.470 62.882 63.200 0.254 0.000 0.776 156 S HN 0.209 nan 8.310 nan 0.000 0.526 157 Q N 0.389 120.244 119.800 0.091 0.000 2.215 157 Q HA 0.684 5.024 4.340 0.000 0.000 0.256 157 Q C 0.697 176.723 176.000 0.044 0.000 0.972 157 Q CA -0.178 55.655 55.803 0.050 0.000 0.889 157 Q CB 1.654 30.426 28.738 0.057 0.000 1.281 157 Q HN 0.374 nan 8.270 nan 0.000 0.456 158 A N 1.262 124.097 122.820 0.025 0.000 5.382 158 A HA -0.264 4.056 4.320 0.000 0.000 0.307 158 A C 0.493 178.088 177.584 0.018 0.000 1.937 158 A CA 1.546 53.601 52.037 0.030 0.000 0.715 158 A CB -1.191 17.847 19.000 0.063 0.000 1.293 158 A HN 0.705 nan 8.150 nan 0.000 0.374 159 M N 1.055 120.687 119.600 0.054 0.000 2.453 159 M HA 0.185 4.665 4.480 0.000 0.000 0.239 159 M C 1.949 178.289 176.300 0.067 0.000 1.151 159 M CA 0.904 56.225 55.300 0.036 0.000 0.989 159 M CB -1.414 31.212 32.600 0.043 0.000 1.548 159 M HN 0.970 nan 8.290 nan 0.000 0.479 160 G N 2.436 111.296 108.800 0.100 0.000 2.529 160 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 160 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 160 G C -0.970 173.998 174.900 0.112 0.000 1.177 160 G CA 0.735 45.932 45.100 0.161 0.000 0.773 160 G HN 0.319 nan 8.290 nan 0.000 0.573 161 P HA -0.039 nan 4.420 nan 0.000 0.215 161 P C 2.100 179.324 177.300 -0.126 0.000 1.157 161 P CA 1.945 64.839 63.100 -0.342 0.000 0.868 161 P CB -0.243 30.909 31.700 -0.914 0.000 0.788 162 T N -0.425 114.071 114.554 -0.096 0.000 2.777 162 T HA -0.067 4.283 4.350 0.000 0.000 0.266 162 T C 1.772 176.486 174.700 0.024 0.000 1.040 162 T CA 1.014 63.092 62.100 -0.036 0.000 1.141 162 T CB -0.913 67.930 68.868 -0.040 0.000 0.868 162 T HN 0.040 nan 8.240 nan 0.000 0.444 163 L N 0.204 121.460 121.223 0.055 0.000 2.046 163 L HA -0.010 4.330 4.340 0.000 0.000 0.208 163 L C 2.449 179.404 176.870 0.142 0.000 1.077 163 L CA 1.178 56.069 54.840 0.085 0.000 0.747 163 L CB -0.511 41.623 42.059 0.125 0.000 0.896 163 L HN 0.247 nan 8.230 nan 0.000 0.432 164 I N -0.276 120.406 120.570 0.186 0.000 2.361 164 I HA -0.204 3.966 4.170 0.000 0.000 0.251 164 I C 2.540 178.759 176.117 0.170 0.000 1.133 164 I CA 1.275 62.712 61.300 0.229 0.000 1.413 164 I CB -0.598 37.522 38.000 0.201 0.000 1.073 164 I HN 0.268 nan 8.210 nan 0.000 0.424 165 G N 0.928 109.802 108.800 0.124 0.000 2.418 165 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 165 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 165 G C 1.658 176.621 174.900 0.104 0.000 1.158 165 G CA 0.485 45.647 45.100 0.102 0.000 0.771 165 G HN 0.269 nan 8.290 nan 0.000 0.545 166 L N 0.715 121.990 121.223 0.087 0.000 2.017 166 L HA -0.050 4.290 4.340 0.000 0.000 0.208 166 L C 3.440 180.372 176.870 0.103 0.000 1.073 166 L CA 1.060 55.944 54.840 0.074 0.000 0.745 166 L CB -0.604 41.480 42.059 0.041 0.000 0.894 166 L HN 0.290 nan 8.230 nan 0.000 0.432 167 A N 0.145 123.044 122.820 0.131 0.000 1.892 167 A HA -0.267 4.054 4.320 0.000 0.000 0.218 167 A C 2.315 180.009 177.584 0.183 0.000 1.188 167 A CA 2.169 54.300 52.037 0.156 0.000 0.631 167 A CB -0.598 18.523 19.000 0.202 0.000 0.822 167 A HN 0.375 nan 8.150 nan 0.000 0.447 168 M N -0.716 119.017 119.600 0.222 0.000 2.229 168 M HA -0.078 4.402 4.480 0.000 0.000 0.264 168 M C 2.228 178.696 176.300 0.279 0.000 1.063 168 M CA 1.232 56.697 55.300 0.276 0.000 1.114 168 M CB -0.444 32.319 32.600 0.273 0.000 1.387 168 M HN 0.527 nan 8.290 nan 0.000 0.420 169 G N -0.213 108.699 108.800 0.186 0.000 2.408 169 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 169 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 169 G C 1.056 176.024 174.900 0.114 0.000 1.150 169 G CA 1.220 46.402 45.100 0.136 0.000 0.776 169 G HN 0.443 nan 8.290 nan 0.000 0.542 170 D N 0.167 120.635 120.400 0.113 0.000 2.289 170 D HA 0.213 4.853 4.640 0.000 0.000 0.207 170 D C 1.746 178.114 176.300 0.113 0.000 0.966 170 D CA 0.700 54.755 54.000 0.091 0.000 0.868 170 D CB -0.062 40.784 40.800 0.076 0.000 0.943 170 D HN 0.210 nan 8.370 nan 0.000 0.514 171 A N -0.802 122.115 122.820 0.161 0.000 3.245 171 A HA 0.620 4.940 4.320 0.000 0.000 0.282 171 A C 1.101 178.861 177.584 0.292 0.000 1.417 171 A CA 0.193 52.337 52.037 0.179 0.000 1.149 171 A CB -0.627 18.463 19.000 0.150 0.000 1.155 171 A HN 0.320 nan 8.150 nan 0.000 0.602 172 G N -0.713 108.221 108.800 0.223 0.000 2.284 172 G HA2 0.212 4.172 3.960 0.000 0.000 0.201 172 G HA3 0.212 4.172 3.960 0.000 0.000 0.201 172 G C 1.253 176.065 174.900 -0.147 0.000 0.998 172 G CA 0.497 45.711 45.100 0.191 0.000 0.651 172 G HN 2.269 nan 8.290 nan 0.000 0.489 173 G N -0.614 108.189 108.800 0.005 0.000 2.291 173 G HA2 -0.087 3.873 3.960 0.000 0.000 0.271 173 G HA3 -0.087 3.873 3.960 0.000 0.000 0.271 173 G C -0.008 174.795 174.900 -0.162 0.000 1.099 173 G CA 0.518 45.570 45.100 -0.079 0.000 0.919 173 G HN 1.286 nan 8.290 nan 0.000 0.496 174 Y N -0.512 119.856 120.300 0.114 0.000 2.453 174 Y HA 0.685 5.235 4.550 0.000 0.000 0.326 174 Y C 0.686 176.670 175.900 0.140 0.000 1.186 174 Y CA -0.993 57.209 58.100 0.170 0.000 1.200 174 Y CB 1.165 39.818 38.460 0.322 0.000 1.247 174 Y HN -0.039 nan 8.280 nan 0.000 0.482 175 K N 1.262 121.844 120.400 0.303 0.000 2.316 175 K HA 0.424 4.744 4.320 0.000 0.000 0.267 175 K C 0.553 177.183 176.600 0.049 0.000 1.025 175 K CA -0.299 56.081 56.287 0.155 0.000 0.896 175 K CB 1.347 33.920 32.500 0.122 0.000 1.124 175 K HN 0.858 nan 8.250 nan 0.000 0.451 176 A N 2.522 125.345 122.820 0.005 0.000 1.997 176 A HA -0.259 4.061 4.320 0.000 0.000 0.221 176 A C 2.037 179.554 177.584 -0.110 0.000 1.172 176 A CA 2.618 54.574 52.037 -0.135 0.000 0.645 176 A CB -0.532 18.521 19.000 0.088 0.000 0.813 176 A HN 0.753 nan 8.150 nan 0.000 0.454 177 S N 0.017 115.752 115.700 0.059 0.000 2.399 177 S HA -0.180 4.290 4.470 0.000 0.000 0.231 177 S C 1.335 175.973 174.600 0.064 0.000 1.022 177 S CA 1.330 59.605 58.200 0.125 0.000 0.983 177 S CB -0.498 62.776 63.200 0.124 0.000 0.803 177 S HN 0.549 nan 8.310 nan 0.000 0.480 178 D N 1.115 121.526 120.400 0.018 0.000 2.218 178 D HA -0.020 4.621 4.640 0.000 0.000 0.204 178 D C 1.702 177.985 176.300 -0.028 0.000 0.976 178 D CA 1.046 55.111 54.000 0.107 0.000 0.853 178 D CB -0.249 40.717 40.800 0.277 0.000 0.939 178 D HN 0.531 nan 8.370 nan 0.000 0.481 179 M N -1.200 118.017 119.600 -0.638 0.000 2.155 179 M HA -0.079 4.401 4.480 0.000 0.000 0.258 179 M C 0.472 176.403 176.300 -0.616 0.000 1.092 179 M CA 1.239 55.749 55.300 -1.316 0.000 1.153 179 M CB 0.349 31.447 32.600 -2.502 0.000 1.316 179 M HN -0.078 nan 8.290 nan 0.000 0.431 180 W N 1.530 122.524 121.300 -0.510 0.000 2.846 180 W HA 0.521 5.181 4.660 0.000 0.000 0.391 180 W C 0.777 177.402 176.519 0.177 0.000 1.011 180 W CA 0.108 57.206 57.345 -0.412 0.000 1.832 180 W CB -1.139 27.572 29.460 -1.249 0.000 1.151 180 W HN 0.644 nan 8.180 nan 0.000 0.582 181 G N 1.480 110.549 108.800 0.448 0.000 2.645 181 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 181 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 181 G C -2.692 172.496 174.900 0.479 0.000 1.322 181 G CA -1.053 44.257 45.100 0.350 0.000 0.898 181 G HN -0.136 nan 8.290 nan 0.000 0.573 182 P HA 0.168 nan 4.420 nan 0.000 0.271 182 P C 0.792 178.205 177.300 0.188 0.000 1.233 182 P CA -0.089 63.126 63.100 0.191 0.000 0.789 182 P CB 0.559 32.312 31.700 0.088 0.000 0.951 183 K N 1.992 122.295 120.400 -0.161 0.000 2.360 183 K HA -0.156 4.164 4.320 0.000 0.000 0.201 183 K C 1.018 177.512 176.600 -0.176 0.000 1.046 183 K CA 1.433 57.395 56.287 -0.542 0.000 0.945 183 K CB 0.003 32.198 32.500 -0.507 0.000 0.750 183 K HN 0.427 nan 8.250 nan 0.000 0.464 184 E N 0.478 120.672 120.200 -0.010 0.000 2.371 184 E HA -0.071 4.279 4.350 0.000 0.000 0.194 184 E C 0.434 177.109 176.600 0.124 0.000 1.012 184 E CA 0.035 56.461 56.400 0.042 0.000 0.860 184 E CB -0.423 29.291 29.700 0.023 0.000 0.811 184 E HN 0.207 nan 8.360 nan 0.000 0.502 185 D N 2.943 123.481 120.400 0.230 0.000 2.424 185 D HA -0.010 4.630 4.640 0.000 0.000 0.244 185 D C -1.283 175.184 176.300 0.279 0.000 1.134 185 D CA -1.603 52.554 54.000 0.262 0.000 0.881 185 D CB 1.612 42.620 40.800 0.347 0.000 1.191 185 D HN -0.118 nan 8.370 nan 0.000 0.445 186 P HA -0.097 nan 4.420 nan 0.000 0.228 186 P C 0.926 178.245 177.300 0.033 0.000 1.151 186 P CA 0.551 63.714 63.100 0.105 0.000 0.770 186 P CB 0.150 31.892 31.700 0.069 0.000 0.786 187 A N -0.623 122.211 122.820 0.023 0.000 1.940 187 A HA -0.151 4.169 4.320 0.000 0.000 0.219 187 A C 2.069 179.288 177.584 -0.608 0.000 1.176 187 A CA 1.260 53.110 52.037 -0.311 0.000 0.631 187 A CB -1.705 17.128 19.000 -0.279 0.000 0.814 187 A HN 0.182 nan 8.150 nan 0.000 0.446 188 W N 0.096 121.254 121.300 -0.236 0.000 2.378 188 W HA -0.146 4.514 4.660 -0.000 0.000 0.313 188 W C 2.699 179.088 176.519 -0.217 0.000 1.197 188 W CA 1.295 58.500 57.345 -0.234 0.000 1.304 188 W CB -0.384 29.076 29.460 0.001 0.000 1.148 188 W HN 0.316 nan 8.180 nan 0.000 0.494 189 Q N 0.257 120.124 119.800 0.111 0.000 2.124 189 Q HA -0.181 4.160 4.340 0.000 0.000 0.202 189 Q C 2.200 178.200 176.000 -0.001 0.000 0.977 189 Q CA 1.113 56.955 55.803 0.066 0.000 0.850 189 Q CB -0.746 28.035 28.738 0.072 0.000 0.901 189 Q HN 0.301 nan 8.270 nan 0.000 0.429 190 R N 1.302 121.751 120.500 -0.086 0.000 2.096 190 R HA -0.073 4.267 4.340 0.000 0.000 0.235 190 R C 0.710 176.956 176.300 -0.089 0.000 1.127 190 R CA 0.966 57.011 56.100 -0.092 0.000 0.968 190 R CB -0.028 30.124 30.300 -0.247 0.000 0.861 190 R HN 0.260 nan 8.270 nan 0.000 0.440 191 N N 1.392 119.880 118.700 -0.353 0.000 2.276 191 N HA -0.033 4.707 4.740 0.000 0.000 0.212 191 N C -0.712 174.724 175.510 -0.123 0.000 1.127 191 N CA 0.100 52.935 53.050 -0.358 0.000 0.834 191 N CB 0.271 38.112 38.487 -1.077 0.000 1.014 191 N HN 0.171 nan 8.380 nan 0.000 0.491 192 D N 1.003 121.398 120.400 -0.009 0.000 2.412 192 D HA 0.202 4.842 4.640 0.000 0.000 0.224 192 D C -1.754 174.620 176.300 0.124 0.000 1.093 192 D CA -2.040 52.011 54.000 0.085 0.000 0.850 192 D CB 2.119 42.981 40.800 0.103 0.000 1.046 192 D HN -0.047 nan 8.370 nan 0.000 0.507 193 P HA -0.151 nan 4.420 nan 0.000 0.215 193 P C 1.615 179.113 177.300 0.331 0.000 1.153 193 P CA 0.398 63.619 63.100 0.201 0.000 0.853 193 P CB 0.337 32.106 31.700 0.115 0.000 0.788 194 L N -0.802 120.621 121.223 0.333 0.000 2.046 194 L HA -0.134 4.207 4.340 0.000 0.000 0.208 194 L C 2.049 179.010 176.870 0.152 0.000 1.077 194 L CA 1.817 56.842 54.840 0.307 0.000 0.747 194 L CB -1.315 40.890 42.059 0.244 0.000 0.896 194 L HN -0.096 nan 8.230 nan 0.000 0.432 195 L N -0.509 120.790 121.223 0.126 0.000 2.465 195 L HA -0.074 4.266 4.340 0.000 0.000 0.224 195 L C 0.969 177.881 176.870 0.071 0.000 1.145 195 L CA 0.543 55.432 54.840 0.083 0.000 0.834 195 L CB -0.432 41.675 42.059 0.079 0.000 0.944 195 L HN 0.410 nan 8.230 nan 0.000 0.451 196 N N -1.277 117.476 118.700 0.088 0.000 2.238 196 N HA 0.024 4.764 4.740 0.000 0.000 0.235 196 N C 1.375 176.916 175.510 0.052 0.000 1.209 196 N CA 0.126 53.205 53.050 0.048 0.000 0.879 196 N CB 1.357 39.856 38.487 0.019 0.000 1.136 196 N HN -0.006 nan 8.380 nan 0.000 0.517 197 V N 0.927 120.892 119.914 0.085 0.000 2.546 197 V HA -0.166 3.954 4.120 0.000 0.000 0.254 197 V C 2.114 178.227 176.094 0.032 0.000 1.076 197 V CA 2.375 64.726 62.300 0.084 0.000 1.087 197 V CB -0.618 31.156 31.823 -0.081 0.000 0.674 197 V HN 0.359 nan 8.190 nan 0.000 0.470 198 G N 0.016 108.812 108.800 -0.007 0.000 2.446 198 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 198 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 198 G C 1.576 176.463 174.900 -0.022 0.000 1.168 198 G CA 0.993 46.076 45.100 -0.028 0.000 0.771 198 G HN 0.532 nan 8.290 nan 0.000 0.551 199 K N 0.384 120.767 120.400 -0.028 0.000 2.032 199 K HA -0.006 4.314 4.320 0.000 0.000 0.209 199 K C 2.535 179.124 176.600 -0.018 0.000 1.048 199 K CA 0.812 57.070 56.287 -0.048 0.000 0.927 199 K CB -0.678 31.747 32.500 -0.125 0.000 0.712 199 K HN 0.335 nan 8.250 nan 0.000 0.441 200 L N 0.968 122.206 121.223 0.026 0.000 2.079 200 L HA -0.187 4.153 4.340 0.000 0.000 0.210 200 L C 2.519 179.443 176.870 0.091 0.000 1.081 200 L CA 1.100 55.992 54.840 0.088 0.000 0.752 200 L CB -0.479 41.702 42.059 0.204 0.000 0.896 200 L HN 0.139 nan 8.230 nan 0.000 0.433 201 I N -0.475 120.122 120.570 0.046 0.000 2.202 201 I HA -0.238 3.932 4.170 0.000 0.000 0.242 201 I C 2.819 178.908 176.117 -0.046 0.000 1.091 201 I CA 1.057 62.323 61.300 -0.058 0.000 1.368 201 I CB -0.510 37.397 38.000 -0.156 0.000 1.058 201 I HN 0.181 nan 8.210 nan 0.000 0.410 202 A N 1.269 124.074 122.820 -0.025 0.000 1.877 202 A HA -0.191 4.129 4.320 0.000 0.000 0.216 202 A C 1.906 179.489 177.584 -0.001 0.000 1.186 202 A CA 1.825 53.856 52.037 -0.011 0.000 0.620 202 A CB -0.658 18.334 19.000 -0.012 0.000 0.822 202 A HN 0.432 nan 8.150 nan 0.000 0.443 203 N N -0.080 118.618 118.700 -0.002 0.000 2.521 203 N HA -0.096 4.644 4.740 0.000 0.000 0.188 203 N C 0.382 175.896 175.510 0.007 0.000 1.146 203 N CA 0.891 53.945 53.050 0.006 0.000 0.893 203 N CB -0.475 38.016 38.487 0.007 0.000 0.975 203 N HN 0.570 nan 8.380 nan 0.000 0.451 204 N N 0.325 119.016 118.700 -0.014 0.000 2.721 204 N HA -0.166 4.574 4.740 0.000 0.000 0.249 204 N C -1.183 174.311 175.510 -0.027 0.000 1.072 204 N CA 0.632 53.647 53.050 -0.059 0.000 0.710 204 N CB -1.599 36.870 38.487 -0.030 0.000 0.993 204 N HN 0.060 nan 8.380 nan 0.000 0.547 205 T N 1.187 115.745 114.554 0.006 0.000 2.902 205 T HA -0.039 4.311 4.350 0.000 0.000 0.301 205 T C 0.594 175.267 174.700 -0.045 0.000 1.012 205 T CA -0.182 61.923 62.100 0.008 0.000 1.151 205 T CB 0.632 69.518 68.868 0.029 0.000 0.946 205 T HN 0.151 nan 8.240 nan 0.000 0.542 206 R N 3.379 123.820 120.500 -0.098 0.000 2.343 206 R HA 0.206 4.546 4.340 0.000 0.000 0.326 206 R C -1.033 175.007 176.300 -0.433 0.000 1.055 206 R CA -0.051 55.895 56.100 -0.256 0.000 0.961 206 R CB -0.257 29.866 30.300 -0.296 0.000 0.978 206 R HN 0.412 nan 8.270 nan 0.000 0.443 207 V N 6.088 125.772 119.914 -0.382 0.000 2.472 207 V HA 0.362 4.482 4.120 0.000 0.000 0.290 207 V C -0.266 175.550 176.094 -0.464 0.000 1.037 207 V CA -0.768 61.281 62.300 -0.418 0.000 0.908 207 V CB 1.931 33.463 31.823 -0.486 0.000 0.985 207 V HN 0.673 nan 8.190 nan 0.000 0.454 208 W N 5.981 126.965 121.300 -0.527 0.000 2.591 208 W HA 0.624 5.284 4.660 0.000 0.000 0.311 208 W C -1.750 174.581 176.519 -0.313 0.000 1.003 208 W CA -0.677 56.412 57.345 -0.428 0.000 1.332 208 W CB 1.640 30.961 29.460 -0.231 0.000 1.272 208 W HN 0.355 nan 8.180 nan 0.000 0.412 209 V N 7.064 126.789 119.914 -0.315 0.000 2.483 209 V HA 0.421 4.541 4.120 0.000 0.000 0.295 209 V C -0.954 175.118 176.094 -0.035 0.000 1.035 209 V CA -0.676 61.577 62.300 -0.078 0.000 0.896 209 V CB 1.631 33.442 31.823 -0.020 0.000 0.986 209 V HN 0.354 nan 8.190 nan 0.000 0.447 210 Y N 3.626 123.977 120.300 0.085 0.000 2.512 210 Y HA 0.759 5.309 4.550 -0.000 0.000 0.348 210 Y C -0.755 175.331 175.900 0.310 0.000 0.990 210 Y CA -0.907 57.270 58.100 0.129 0.000 1.033 210 Y CB 2.012 40.636 38.460 0.272 0.000 1.259 210 Y HN 0.833 nan 8.280 nan 0.000 0.461 211 C N 4.666 123.463 119.300 -0.837 0.000 3.094 211 C HA 0.715 5.175 4.460 0.000 0.000 0.414 211 C C 0.288 174.951 174.990 -0.546 0.000 0.993 211 C CA 0.074 58.765 59.018 -0.545 0.000 1.217 211 C CB 0.163 27.924 27.740 0.034 0.000 1.603 211 C HN 1.280 nan 8.230 nan 0.000 0.564 212 G N 3.245 111.770 108.800 -0.458 0.000 2.563 212 G HA2 0.371 4.331 3.960 0.000 0.000 0.283 212 G HA3 0.371 4.331 3.960 0.000 0.000 0.283 212 G C 0.558 175.373 174.900 -0.142 0.000 1.309 212 G CA 0.254 45.219 45.100 -0.225 0.000 1.022 212 G HN 1.038 nan 8.290 nan 0.000 0.501 213 N N -2.013 116.619 118.700 -0.113 0.000 2.187 213 N HA 0.257 4.997 4.740 0.000 0.000 0.212 213 N C 1.227 176.686 175.510 -0.084 0.000 1.152 213 N CA 0.601 53.594 53.050 -0.094 0.000 0.872 213 N CB 0.805 39.251 38.487 -0.068 0.000 1.025 213 N HN 1.260 nan 8.380 nan 0.000 0.514 214 G N -0.086 108.660 108.800 -0.089 0.000 2.195 214 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 214 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 214 G C -0.347 174.529 174.900 -0.039 0.000 0.984 214 G CA 0.027 45.094 45.100 -0.055 0.000 0.633 214 G HN 0.384 nan 8.290 nan 0.000 0.525 215 K N 2.447 122.816 120.400 -0.051 0.000 2.264 215 K HA 0.501 4.821 4.320 0.000 0.000 0.277 215 K C -2.016 174.572 176.600 -0.021 0.000 1.067 215 K CA -2.032 54.244 56.287 -0.019 0.000 0.900 215 K CB 1.866 34.362 32.500 -0.007 0.000 1.124 215 K HN 0.186 nan 8.250 nan 0.000 0.469 216 P HA 0.018 nan 4.420 nan 0.000 0.272 216 P C -0.557 176.827 177.300 0.141 0.000 1.223 216 P CA -0.291 62.873 63.100 0.106 0.000 0.784 216 P CB 1.403 33.182 31.700 0.132 0.000 0.923 217 S N 0.114 115.965 115.700 0.252 0.000 2.795 217 S HA 0.292 4.762 4.470 0.000 0.000 0.308 217 S C 0.895 175.581 174.600 0.143 0.000 1.098 217 S CA -0.570 57.741 58.200 0.185 0.000 0.934 217 S CB 0.374 63.706 63.200 0.220 0.000 1.300 217 S HN 0.340 nan 8.310 nan 0.000 0.566 218 D N 0.576 121.032 120.400 0.092 0.000 2.311 218 D HA -0.049 4.591 4.640 0.000 0.000 0.212 218 D C 1.777 178.084 176.300 0.012 0.000 0.972 218 D CA 0.756 54.786 54.000 0.049 0.000 0.887 218 D CB -0.305 40.517 40.800 0.038 0.000 0.915 218 D HN 0.394 nan 8.370 nan 0.000 0.497 219 L N -0.109 121.105 121.223 -0.015 0.000 2.131 219 L HA -0.034 4.306 4.340 0.000 0.000 0.210 219 L C 1.696 178.444 176.870 -0.205 0.000 1.092 219 L CA 1.005 55.737 54.840 -0.181 0.000 0.759 219 L CB -0.399 41.389 42.059 -0.451 0.000 0.903 219 L HN 0.168 nan 8.230 nan 0.000 0.435 220 G N -1.784 106.971 108.800 -0.075 0.000 2.358 220 G HA2 0.070 4.030 3.960 0.000 0.000 0.198 220 G HA3 0.070 4.030 3.960 0.000 0.000 0.198 220 G C 0.416 175.374 174.900 0.097 0.000 1.220 220 G CA -0.412 44.679 45.100 -0.015 0.000 1.187 220 G HN 0.560 nan 8.290 nan 0.000 0.544 221 G N -0.459 108.379 108.800 0.063 0.000 2.356 221 G HA2 -0.128 3.832 3.960 0.000 0.000 0.296 221 G HA3 -0.128 3.832 3.960 0.000 0.000 0.296 221 G C 0.243 175.228 174.900 0.141 0.000 1.022 221 G CA 1.343 46.519 45.100 0.127 0.000 0.961 221 G HN 1.838 nan 8.290 nan 0.000 0.510 222 N N 0.601 119.362 118.700 0.101 0.000 3.083 222 N HA 0.383 5.123 4.740 0.000 0.000 0.260 222 N C 0.053 175.605 175.510 0.071 0.000 1.163 222 N CA -0.179 52.923 53.050 0.087 0.000 1.060 222 N CB -0.316 38.215 38.487 0.074 0.000 1.345 222 N HN 0.832 nan 8.380 nan 0.000 0.515 223 N N 0.436 119.182 118.700 0.077 0.000 2.331 223 N HA 0.197 4.937 4.740 0.000 0.000 0.280 223 N C 0.327 175.885 175.510 0.081 0.000 1.155 223 N CA -0.903 52.189 53.050 0.070 0.000 0.822 223 N CB 0.994 39.521 38.487 0.068 0.000 1.619 223 N HN -0.093 nan 8.380 nan 0.000 0.476 224 L N 1.504 122.769 121.223 0.069 0.000 1.978 224 L HA 0.040 4.380 4.340 0.000 0.000 0.218 224 L C -0.966 175.971 176.870 0.112 0.000 1.075 224 L CA 2.248 57.137 54.840 0.082 0.000 0.767 224 L CB -1.396 40.687 42.059 0.040 0.000 0.890 224 L HN 0.699 nan 8.230 nan 0.000 0.434 225 P HA -0.214 nan 4.420 nan 0.000 0.216 225 P C 1.556 178.952 177.300 0.161 0.000 1.157 225 P CA 2.275 65.435 63.100 0.101 0.000 0.880 225 P CB -0.239 31.507 31.700 0.077 0.000 0.791 226 A N -0.479 122.433 122.820 0.153 0.000 1.902 226 A HA -0.227 4.093 4.320 0.000 0.000 0.217 226 A C 2.075 179.755 177.584 0.161 0.000 1.181 226 A CA 1.855 53.999 52.037 0.178 0.000 0.623 226 A CB -0.990 18.092 19.000 0.138 0.000 0.818 226 A HN 0.154 nan 8.150 nan 0.000 0.443 227 K N -1.589 118.894 120.400 0.139 0.000 2.001 227 K HA -0.076 4.244 4.320 0.000 0.000 0.208 227 K C 1.803 178.481 176.600 0.130 0.000 1.048 227 K CA 1.536 57.888 56.287 0.108 0.000 0.932 227 K CB -0.375 32.189 32.500 0.106 0.000 0.715 227 K HN 0.420 nan 8.250 nan 0.000 0.437 228 F N 1.859 121.833 119.950 0.039 0.000 2.095 228 F HA -0.202 4.325 4.527 0.000 0.000 0.298 228 F C 1.944 177.792 175.800 0.079 0.000 1.104 228 F CA 1.408 59.434 58.000 0.044 0.000 1.232 228 F CB -0.155 38.856 39.000 0.019 0.000 0.987 228 F HN -0.076 nan 8.300 nan 0.000 0.475 229 L N -0.370 121.007 121.223 0.258 0.000 2.046 229 L HA -0.225 4.115 4.340 0.000 0.000 0.208 229 L C 2.400 179.311 176.870 0.068 0.000 1.077 229 L CA 1.635 56.562 54.840 0.145 0.000 0.747 229 L CB -0.643 41.349 42.059 -0.113 0.000 0.896 229 L HN 0.110 nan 8.230 nan 0.000 0.432 230 E N 0.347 120.599 120.200 0.088 0.000 2.077 230 E HA -0.156 4.195 4.350 0.000 0.000 0.193 230 E C 2.099 178.687 176.600 -0.020 0.000 0.989 230 E CA 1.418 57.874 56.400 0.092 0.000 0.800 230 E CB -0.402 29.340 29.700 0.071 0.000 0.746 230 E HN 0.355 nan 8.360 nan 0.000 0.452 231 G N -0.258 108.506 108.800 -0.060 0.000 2.418 231 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 231 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 231 G C 1.496 176.315 174.900 -0.134 0.000 1.158 231 G CA 0.732 45.751 45.100 -0.135 0.000 0.771 231 G HN 0.394 nan 8.290 nan 0.000 0.545 232 F N 2.256 122.055 119.950 -0.251 0.000 2.134 232 F HA -0.109 4.418 4.527 0.000 0.000 0.299 232 F C 2.508 178.251 175.800 -0.096 0.000 1.097 232 F CA 1.759 59.645 58.000 -0.191 0.000 1.264 232 F CB -0.401 38.520 39.000 -0.131 0.000 1.001 232 F HN 0.086 nan 8.300 nan 0.000 0.479 233 V N -1.079 118.521 119.914 -0.524 0.000 3.129 233 V HA 0.050 4.170 4.120 0.000 0.000 0.259 233 V C 2.395 178.298 176.094 -0.319 0.000 1.116 233 V CA 1.364 63.328 62.300 -0.560 0.000 1.127 233 V CB -1.152 30.520 31.823 -0.251 0.000 0.742 233 V HN 0.369 nan 8.190 nan 0.000 0.474 234 R N 0.723 121.076 120.500 -0.246 0.000 2.127 234 R HA -0.147 4.193 4.340 0.000 0.000 0.238 234 R C 2.246 178.374 176.300 -0.288 0.000 1.134 234 R CA 2.160 58.108 56.100 -0.253 0.000 0.975 234 R CB -0.614 29.544 30.300 -0.237 0.000 0.865 234 R HN 0.615 nan 8.270 nan 0.000 0.447 235 T N -0.198 114.204 114.554 -0.252 0.000 2.708 235 T HA -0.172 4.178 4.350 0.000 0.000 0.266 235 T C 1.828 176.427 174.700 -0.169 0.000 1.037 235 T CA 1.732 63.710 62.100 -0.204 0.000 1.146 235 T CB -0.259 68.514 68.868 -0.158 0.000 0.865 235 T HN 0.531 nan 8.240 nan 0.000 0.435 236 S N 2.108 117.710 115.700 -0.164 0.000 2.399 236 S HA -0.114 4.356 4.470 0.000 0.000 0.231 236 S C 1.906 176.504 174.600 -0.002 0.000 1.022 236 S CA 0.957 59.115 58.200 -0.070 0.000 0.983 236 S CB -0.556 62.599 63.200 -0.076 0.000 0.803 236 S HN 0.475 nan 8.310 nan 0.000 0.480 237 N N 1.337 119.996 118.700 -0.069 0.000 2.188 237 N HA 0.009 4.749 4.740 0.000 0.000 0.184 237 N C 1.630 177.107 175.510 -0.055 0.000 1.018 237 N CA 1.439 54.504 53.050 0.024 0.000 0.858 237 N CB -0.221 38.261 38.487 -0.008 0.000 0.989 237 N HN 0.374 nan 8.380 nan 0.000 0.426 238 I N 1.909 122.279 120.570 -0.333 0.000 2.252 238 I HA -0.167 4.003 4.170 0.000 0.000 0.245 238 I C 2.136 178.181 176.117 -0.119 0.000 1.102 238 I CA 1.085 62.183 61.300 -0.336 0.000 1.385 238 I CB -0.772 37.018 38.000 -0.350 0.000 1.064 238 I HN 0.062 nan 8.210 nan 0.000 0.414 239 K N 0.039 120.402 120.400 -0.061 0.000 2.097 239 K HA -0.205 4.115 4.320 0.000 0.000 0.206 239 K C 2.161 178.780 176.600 0.032 0.000 1.049 239 K CA 1.333 57.609 56.287 -0.018 0.000 0.933 239 K CB -0.284 32.217 32.500 0.002 0.000 0.717 239 K HN 0.150 nan 8.250 nan 0.000 0.442 240 F N 2.146 122.095 119.950 -0.002 0.000 2.113 240 F HA -0.225 4.302 4.527 0.000 0.000 0.297 240 F C 2.654 178.491 175.800 0.061 0.000 1.103 240 F CA 1.514 59.558 58.000 0.073 0.000 1.248 240 F CB -0.129 38.954 39.000 0.139 0.000 0.999 240 F HN 0.043 nan 8.300 nan 0.000 0.475 241 Q N 0.312 120.138 119.800 0.044 0.000 2.002 241 Q HA -0.258 4.083 4.340 0.000 0.000 0.204 241 Q C 1.886 177.696 176.000 -0.317 0.000 0.988 241 Q CA 2.233 57.763 55.803 -0.456 0.000 0.843 241 Q CB -0.350 28.047 28.738 -0.569 0.000 0.908 241 Q HN 0.360 nan 8.270 nan 0.000 0.420 242 D N 0.094 120.375 120.400 -0.198 0.000 2.133 242 D HA -0.202 4.438 4.640 0.000 0.000 0.192 242 D C 1.677 177.893 176.300 -0.141 0.000 1.001 242 D CA 1.633 55.544 54.000 -0.147 0.000 0.844 242 D CB -0.347 40.389 40.800 -0.107 0.000 0.944 242 D HN 0.443 nan 8.370 nan 0.000 0.447 243 A N -0.326 122.398 122.820 -0.159 0.000 1.930 243 A HA -0.185 4.135 4.320 0.000 0.000 0.217 243 A C 2.168 179.635 177.584 -0.194 0.000 1.175 243 A CA 1.108 53.046 52.037 -0.165 0.000 0.627 243 A CB -0.883 18.017 19.000 -0.167 0.000 0.815 243 A HN 0.323 nan 8.150 nan 0.000 0.443 244 Y N 1.537 121.602 120.300 -0.392 0.000 2.114 244 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 244 Y C 2.286 178.100 175.900 -0.143 0.000 1.143 244 Y CA 2.173 60.092 58.100 -0.301 0.000 1.135 244 Y CB -0.248 38.073 38.460 -0.231 0.000 0.980 244 Y HN 0.326 nan 8.280 nan 0.000 0.499 245 N N 0.399 119.037 118.700 -0.103 0.000 2.084 245 N HA -0.172 4.568 4.740 0.000 0.000 0.190 245 N C 1.995 177.416 175.510 -0.148 0.000 1.030 245 N CA 1.482 54.460 53.050 -0.120 0.000 0.849 245 N CB -0.818 37.632 38.487 -0.061 0.000 1.012 245 N HN 0.495 nan 8.380 nan 0.000 0.423 246 A N 0.605 123.346 122.820 -0.132 0.000 1.978 246 A HA -0.023 4.297 4.320 0.000 0.000 0.220 246 A C 2.194 179.706 177.584 -0.120 0.000 1.170 246 A CA 1.822 53.794 52.037 -0.109 0.000 0.636 246 A CB -0.920 18.023 19.000 -0.094 0.000 0.810 246 A HN 0.376 nan 8.150 nan 0.000 0.448 247 G N -2.395 106.306 108.800 -0.164 0.000 2.985 247 G HA2 0.372 4.332 3.960 0.000 0.000 0.209 247 G HA3 0.372 4.332 3.960 0.000 0.000 0.209 247 G C 1.051 175.849 174.900 -0.171 0.000 1.165 247 G CA 0.564 45.570 45.100 -0.156 0.000 0.776 247 G HN 1.648 nan 8.290 nan 0.000 0.541 248 G N -1.301 107.380 108.800 -0.198 0.000 2.184 248 G HA2 0.012 3.972 3.960 0.000 0.000 0.206 248 G HA3 0.012 3.972 3.960 0.000 0.000 0.206 248 G C 0.741 175.519 174.900 -0.204 0.000 0.995 248 G CA 0.084 45.096 45.100 -0.147 0.000 0.651 248 G HN 1.048 nan 8.290 nan 0.000 0.511 249 G N 0.091 108.543 108.800 -0.580 0.000 2.353 249 G HA2 0.511 4.471 3.960 0.000 0.000 0.239 249 G HA3 0.511 4.471 3.960 0.000 0.000 0.239 249 G C 0.301 175.026 174.900 -0.291 0.000 1.295 249 G CA 0.685 45.206 45.100 -0.964 0.000 0.884 249 G HN 1.630 nan 8.290 nan 0.000 0.537 250 H N -1.158 117.884 119.070 -0.046 0.000 2.985 250 H HA 0.292 4.848 4.556 0.000 0.000 0.246 250 H C 0.278 175.683 175.328 0.128 0.000 1.181 250 H CA -0.572 55.516 56.048 0.066 0.000 0.972 250 H CB 0.085 29.851 29.762 0.006 0.000 2.016 250 H HN 0.427 nan 8.280 nan 0.000 0.672 251 N N 0.693 119.417 118.700 0.040 0.000 2.598 251 N HA 0.279 5.019 4.740 0.000 0.000 0.295 251 N C -0.703 174.796 175.510 -0.019 0.000 1.729 251 N CA 0.276 53.330 53.050 0.007 0.000 0.877 251 N CB 0.934 39.358 38.487 -0.106 0.000 1.405 251 N HN 0.581 nan 8.380 nan 0.000 0.491 252 G N -0.571 108.228 108.800 -0.001 0.000 2.524 252 G HA2 0.606 4.566 3.960 0.000 0.000 0.310 252 G HA3 0.606 4.566 3.960 0.000 0.000 0.310 252 G C -1.362 173.228 174.900 -0.518 0.000 1.279 252 G CA -0.368 44.484 45.100 -0.412 0.000 0.974 252 G HN 0.032 nan 8.290 nan 0.000 0.484 253 V N 1.026 120.426 119.914 -0.857 0.000 2.495 253 V HA 0.598 4.718 4.120 0.000 0.000 0.298 253 V C -1.163 174.151 176.094 -1.300 0.000 1.031 253 V CA -0.572 61.172 62.300 -0.927 0.000 0.871 253 V CB 1.356 32.466 31.823 -1.189 0.000 0.988 253 V HN 0.573 nan 8.190 nan 0.000 0.432 254 F N 2.474 122.070 119.950 -0.591 0.000 2.499 254 F HA 0.466 4.993 4.527 -0.000 0.000 0.333 254 F C -0.150 175.215 175.800 -0.725 0.000 1.138 254 F CA -0.772 56.811 58.000 -0.695 0.000 0.945 254 F CB 1.670 40.381 39.000 -0.482 0.000 1.181 254 F HN 0.435 nan 8.300 nan 0.000 0.435 255 D N 3.534 123.548 120.400 -0.644 0.000 2.464 255 D HA 0.369 5.009 4.640 0.000 0.000 0.243 255 D C -1.308 174.826 176.300 -0.278 0.000 1.104 255 D CA -0.172 53.651 54.000 -0.295 0.000 0.883 255 D CB 0.282 41.083 40.800 0.001 0.000 1.050 255 D HN 0.131 nan 8.370 nan 0.000 0.524 256 F N 4.817 124.793 119.950 0.043 0.000 2.371 256 F HA 0.349 4.876 4.527 0.000 0.000 0.343 256 F C -1.692 174.101 175.800 -0.012 0.000 1.150 256 F CA -2.140 55.832 58.000 -0.046 0.000 1.220 256 F CB 0.375 39.348 39.000 -0.044 0.000 1.475 256 F HN 0.159 nan 8.300 nan 0.000 0.521 257 P HA 0.083 nan 4.420 nan 0.000 0.275 257 P C -0.365 176.986 177.300 0.085 0.000 1.270 257 P CA -0.195 62.987 63.100 0.137 0.000 0.791 257 P CB 1.425 33.236 31.700 0.186 0.000 1.089 258 D N -0.165 120.276 120.400 0.067 0.000 3.110 258 D HA 0.246 4.886 4.640 0.000 0.000 0.254 258 D C 0.173 176.491 176.300 0.029 0.000 1.283 258 D CA 0.283 54.304 54.000 0.036 0.000 0.944 258 D CB -0.124 40.696 40.800 0.034 0.000 1.066 258 D HN 0.438 nan 8.370 nan 0.000 0.496 259 S N -1.740 113.967 115.700 0.013 0.000 2.688 259 S HA 0.605 5.075 4.470 0.000 0.000 0.266 259 S C -0.276 174.249 174.600 -0.125 0.000 1.061 259 S CA -0.504 57.684 58.200 -0.020 0.000 0.844 259 S CB 1.520 64.752 63.200 0.054 0.000 1.103 259 S HN 0.466 nan 8.310 nan 0.000 0.471 260 G N 0.314 108.893 108.800 -0.368 0.000 3.067 260 G HA2 0.434 4.394 3.960 0.000 0.000 0.686 260 G HA3 0.434 4.394 3.960 0.000 0.000 0.686 260 G C -0.403 174.103 174.900 -0.655 0.000 1.119 260 G CA 0.227 44.767 45.100 -0.934 0.000 0.790 260 G HN 2.247 nan 8.290 nan 0.000 0.605 261 T N -0.817 113.233 114.554 -0.841 0.000 2.910 261 T HA 0.626 4.976 4.350 0.000 0.000 0.287 261 T C 0.272 174.890 174.700 -0.136 0.000 1.050 261 T CA -0.592 61.361 62.100 -0.244 0.000 1.011 261 T CB 1.905 70.739 68.868 -0.057 0.000 1.195 261 T HN 1.009 nan 8.240 nan 0.000 0.540 262 H N 0.663 119.695 119.070 -0.064 0.000 3.563 262 H HA 0.566 5.122 4.556 0.000 0.000 0.219 262 H C -0.226 174.905 175.328 -0.327 0.000 1.771 262 H CA 0.557 56.605 56.048 -0.000 0.000 1.458 262 H CB -0.786 29.096 29.762 0.200 0.000 1.796 262 H HN 0.615 nan 8.280 nan 0.000 0.652 263 S N 1.050 116.223 115.700 -0.879 0.000 2.564 263 S HA 0.090 4.560 4.470 0.000 0.000 0.274 263 S C 0.271 174.093 174.600 -1.298 0.000 1.124 263 S CA -0.882 56.824 58.200 -0.823 0.000 0.869 263 S CB 0.464 63.574 63.200 -0.149 0.000 1.105 263 S HN 0.652 nan 8.310 nan 0.000 0.472 264 W N 1.678 122.562 121.300 -0.694 0.000 2.331 264 W HA -0.109 4.551 4.660 0.000 0.000 0.291 264 W C 1.847 178.210 176.519 -0.260 0.000 1.214 264 W CA 1.327 58.504 57.345 -0.281 0.000 1.228 264 W CB -0.146 29.278 29.460 -0.059 0.000 1.135 264 W HN 0.774 nan 8.180 nan 0.000 0.537 265 E N -1.160 118.960 120.200 -0.133 0.000 2.160 265 E HA -0.233 4.117 4.350 0.000 0.000 0.195 265 E C 1.548 177.932 176.600 -0.359 0.000 0.991 265 E CA 1.610 57.862 56.400 -0.247 0.000 0.810 265 E CB -0.715 28.723 29.700 -0.436 0.000 0.742 265 E HN 0.414 nan 8.360 nan 0.000 0.466 266 Y N -1.377 118.791 120.300 -0.220 0.000 2.269 266 Y HA -0.094 4.456 4.550 -0.000 0.000 0.294 266 Y C 1.868 177.669 175.900 -0.166 0.000 1.120 266 Y CA 0.587 58.555 58.100 -0.220 0.000 1.159 266 Y CB -0.335 37.962 38.460 -0.272 0.000 1.024 266 Y HN 0.124 nan 8.280 nan 0.000 0.532 267 W N -0.093 121.240 121.300 0.054 0.000 2.388 267 W HA 0.009 4.669 4.660 -0.000 0.000 0.294 267 W C 2.408 179.047 176.519 0.200 0.000 1.212 267 W CA 1.156 58.496 57.345 -0.008 0.000 1.271 267 W CB -1.499 27.777 29.460 -0.306 0.000 1.126 267 W HN 0.130 nan 8.180 nan 0.000 0.535 268 G N 0.579 109.655 108.800 0.460 0.000 2.404 268 G HA2 -0.127 3.833 3.960 0.000 0.000 0.215 268 G HA3 -0.127 3.833 3.960 0.000 0.000 0.215 268 G C 1.823 176.990 174.900 0.446 0.000 1.174 268 G CA 1.837 47.297 45.100 0.600 0.000 0.780 268 G HN 0.217 nan 8.290 nan 0.000 0.537 269 A N -0.141 122.804 122.820 0.208 0.000 1.940 269 A HA -0.097 4.223 4.320 0.000 0.000 0.219 269 A C 2.383 179.950 177.584 -0.028 0.000 1.176 269 A CA 1.983 54.038 52.037 0.031 0.000 0.631 269 A CB -0.388 18.611 19.000 -0.002 0.000 0.814 269 A HN 0.321 nan 8.150 nan 0.000 0.446 270 Q N -0.952 118.844 119.800 -0.006 0.000 2.050 270 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 270 Q C 2.152 178.122 176.000 -0.051 0.000 0.980 270 Q CA 1.552 57.322 55.803 -0.056 0.000 0.840 270 Q CB -0.649 27.999 28.738 -0.150 0.000 0.898 270 Q HN 0.603 nan 8.270 nan 0.000 0.424 271 L N 1.533 122.810 121.223 0.090 0.000 2.012 271 L HA -0.203 4.137 4.340 0.000 0.000 0.210 271 L C 1.894 178.767 176.870 0.005 0.000 1.073 271 L CA 2.065 56.944 54.840 0.064 0.000 0.748 271 L CB -0.904 41.325 42.059 0.284 0.000 0.891 271 L HN 0.309 nan 8.230 nan 0.000 0.431 272 N N -1.125 117.490 118.700 -0.142 0.000 2.223 272 N HA -0.185 4.556 4.740 0.000 0.000 0.185 272 N C 1.735 177.025 175.510 -0.366 0.000 1.016 272 N CA 0.903 53.645 53.050 -0.513 0.000 0.863 272 N CB -0.050 37.653 38.487 -1.307 0.000 0.983 272 N HN 0.516 nan 8.380 nan 0.000 0.429 273 A N 0.548 123.222 122.820 -0.244 0.000 2.066 273 A HA -0.042 4.278 4.320 0.000 0.000 0.218 273 A C 2.009 179.496 177.584 -0.162 0.000 1.157 273 A CA 0.811 52.764 52.037 -0.139 0.000 0.670 273 A CB -0.253 18.744 19.000 -0.004 0.000 0.804 273 A HN 0.348 nan 8.150 nan 0.000 0.453 274 M N -1.047 118.352 119.600 -0.335 0.000 2.447 274 M HA -0.005 4.475 4.480 0.000 0.000 0.264 274 M C 1.987 178.124 176.300 -0.271 0.000 1.095 274 M CA 1.116 56.080 55.300 -0.561 0.000 1.125 274 M CB -0.160 31.920 32.600 -0.866 0.000 1.389 274 M HN 0.433 nan 8.290 nan 0.000 0.459 275 K N 1.237 121.529 120.400 -0.180 0.000 2.071 275 K HA -0.231 4.089 4.320 0.000 0.000 0.217 275 K C -1.021 175.494 176.600 -0.142 0.000 1.054 275 K CA 2.159 58.331 56.287 -0.192 0.000 0.937 275 K CB -1.033 31.183 32.500 -0.472 0.000 0.719 275 K HN 0.147 nan 8.250 nan 0.000 0.454 276 P HA -0.130 nan 4.420 nan 0.000 0.215 276 P C 0.546 177.847 177.300 0.001 0.000 1.157 276 P CA 1.697 64.766 63.100 -0.052 0.000 0.863 276 P CB -0.055 31.628 31.700 -0.028 0.000 0.787 277 D N -0.996 119.428 120.400 0.041 0.000 2.123 277 D HA -0.147 4.494 4.640 0.000 0.000 0.196 277 D C 1.831 178.196 176.300 0.108 0.000 0.992 277 D CA 1.032 55.123 54.000 0.151 0.000 0.833 277 D CB -0.618 40.382 40.800 0.334 0.000 0.954 277 D HN 0.003 nan 8.370 nan 0.000 0.455 278 L N -0.077 121.100 121.223 -0.077 0.000 2.027 278 L HA -0.173 4.167 4.340 0.000 0.000 0.206 278 L C 2.689 179.494 176.870 -0.108 0.000 1.074 278 L CA 1.153 55.830 54.840 -0.273 0.000 0.745 278 L CB -0.495 41.347 42.059 -0.363 0.000 0.898 278 L HN 0.130 nan 8.230 nan 0.000 0.433 279 Q N -0.663 119.109 119.800 -0.047 0.000 2.096 279 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 279 Q C 2.391 178.397 176.000 0.010 0.000 0.982 279 Q CA 1.389 57.183 55.803 -0.015 0.000 0.850 279 Q CB -0.240 28.486 28.738 -0.020 0.000 0.901 279 Q HN 0.301 nan 8.270 nan 0.000 0.422 280 R N 0.745 121.263 120.500 0.030 0.000 2.062 280 R HA -0.087 4.253 4.340 0.000 0.000 0.231 280 R C 2.088 178.433 176.300 0.076 0.000 1.136 280 R CA 1.604 57.736 56.100 0.054 0.000 0.948 280 R CB -0.565 29.777 30.300 0.070 0.000 0.845 280 R HN 0.257 nan 8.270 nan 0.000 0.430 281 A N 0.999 123.889 122.820 0.118 0.000 1.972 281 A HA -0.080 4.240 4.320 0.000 0.000 0.219 281 A C 2.269 179.925 177.584 0.119 0.000 1.169 281 A CA 1.194 53.332 52.037 0.168 0.000 0.635 281 A CB -0.335 18.882 19.000 0.363 0.000 0.810 281 A HN 0.371 nan 8.150 nan 0.000 0.446 282 L N -1.459 119.799 121.223 0.058 0.000 2.585 282 L HA 0.232 4.572 4.340 0.000 0.000 0.226 282 L C 1.435 178.324 176.870 0.032 0.000 1.113 282 L CA 0.398 55.259 54.840 0.035 0.000 0.876 282 L CB -0.175 41.876 42.059 -0.013 0.000 1.072 282 L HN 0.550 nan 8.230 nan 0.000 0.468 283 G N 1.282 110.102 108.800 0.034 0.000 2.272 283 G HA2 -0.235 3.725 3.960 0.000 0.000 0.280 283 G HA3 -0.235 3.725 3.960 0.000 0.000 0.280 283 G C 0.323 175.238 174.900 0.024 0.000 1.067 283 G CA 0.177 45.295 45.100 0.030 0.000 0.902 283 G HN 0.479 nan 8.290 nan 0.000 0.500 284 A N -0.546 122.286 122.820 0.020 0.000 2.313 284 A HA 0.815 5.135 4.320 0.000 0.000 0.261 284 A C 0.700 178.294 177.584 0.018 0.000 1.090 284 A CA 0.729 52.778 52.037 0.021 0.000 0.807 284 A CB 0.794 19.806 19.000 0.020 0.000 1.055 284 A HN 0.914 nan 8.150 nan 0.000 0.492 285 T N 3.736 118.302 114.554 0.020 0.000 2.991 285 T HA 0.457 4.807 4.350 0.000 0.000 0.347 285 T C -2.266 172.442 174.700 0.014 0.000 1.122 285 T CA -0.637 61.472 62.100 0.015 0.000 1.062 285 T CB 0.922 69.800 68.868 0.017 0.000 1.043 285 T HN 0.668 nan 8.240 nan 0.000 0.491 286 P HA 0.328 nan 4.420 nan 0.000 0.306 286 P C -0.081 177.220 177.300 0.003 0.000 1.301 286 P CA -0.228 62.874 63.100 0.003 0.000 0.744 286 P CB 0.361 32.055 31.700 -0.009 0.000 1.400 287 N N 0.000 118.699 118.700 -0.001 0.000 1.763 287 N HA 0.000 4.740 4.740 0.000 0.000 0.220 287 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 287 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 287 N HN 0.000 nan 8.380 nan 0.000 0.667