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 3e6f_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHSLRYFVTA VSRPGFGEPR YMEVGYVDNT EFVRFDSDAE NPRYEPRARW DATA SEQUENCE IEQEGPEYWE RETRRAKGNE QSFRVDLRTA LRYYNQSAGG SHTLQWMAGc DATA SEQUENCE DVESDGRLLR GYWQFAYDGC DYIALNEDLK TWTAADMAAQ ITRRKWEQAG DATA SEQUENCE AAERDRAYLE GEcVEWLRRY LKNGNATLLR TDPPKAHVTH HRRPEGDVTL DATA SEQUENCE RcWALGFYPA DITLTWQLNG EELTQEMELV ETRPAGDGTF QKWASVVVPL DATA SEQUENCE GKEQKYTcHV EHEGLPEPLT LRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.287 174.600 -0.521 0.000 1.055 2 S CA 0.000 58.010 58.200 -0.317 0.000 1.107 2 S CB 0.000 63.132 63.200 -0.114 0.000 0.593 3 H N 0.361 119.450 119.070 0.033 0.000 2.855 3 H HA 0.887 5.435 4.556 -0.014 0.000 0.363 3 H C -0.406 174.974 175.328 0.086 0.000 1.185 3 H CA -0.208 55.871 56.048 0.051 0.000 1.174 3 H CB 1.841 31.627 29.762 0.040 0.000 1.857 3 H HN 1.030 nan 8.280 nan 0.000 0.565 4 S N 0.804 116.657 115.700 0.256 0.000 2.556 4 S HA 0.493 4.955 4.470 -0.014 0.000 0.271 4 S C -1.542 173.217 174.600 0.266 0.000 1.135 4 S CA -0.902 57.437 58.200 0.232 0.000 0.858 4 S CB 2.194 65.516 63.200 0.203 0.000 1.114 4 S HN 0.357 nan 8.310 nan 0.000 0.468 5 L N 1.682 123.079 121.223 0.291 0.000 2.372 5 L HA 0.730 5.062 4.340 -0.014 0.000 0.274 5 L C -0.759 176.325 176.870 0.357 0.000 0.988 5 L CA -0.244 54.818 54.840 0.369 0.000 0.833 5 L CB 1.165 43.487 42.059 0.438 0.000 1.236 5 L HN 0.907 nan 8.230 nan 0.000 0.410 6 R N 4.027 124.712 120.500 0.309 0.000 2.725 6 R HA 0.578 4.910 4.340 -0.014 0.000 0.277 6 R C -1.774 174.541 176.300 0.024 0.000 0.987 6 R CA -0.754 55.450 56.100 0.174 0.000 0.901 6 R CB 2.287 32.632 30.300 0.074 0.000 1.207 6 R HN 0.465 nan 8.270 nan 0.000 0.463 7 Y N 1.346 121.563 120.300 -0.139 0.000 2.350 7 Y HA 0.440 4.982 4.550 -0.013 0.000 0.338 7 Y C -0.735 174.889 175.900 -0.461 0.000 0.961 7 Y CA -0.690 57.338 58.100 -0.119 0.000 1.100 7 Y CB 1.335 39.681 38.460 -0.190 0.000 1.179 7 Y HN 0.379 nan 8.280 nan 0.000 0.454 8 F N 2.786 122.727 119.950 -0.015 0.000 2.426 8 F HA 0.653 5.172 4.527 -0.013 0.000 0.348 8 F C -0.402 175.346 175.800 -0.087 0.000 1.124 8 F CA -1.147 56.807 58.000 -0.076 0.000 1.008 8 F CB 1.258 40.234 39.000 -0.040 0.000 1.139 8 F HN 0.066 nan 8.300 nan 0.000 0.452 9 V N 2.346 122.256 119.914 -0.008 0.000 2.680 9 V HA 0.718 4.830 4.120 -0.014 0.000 0.309 9 V C -0.390 175.639 176.094 -0.108 0.000 1.052 9 V CA -0.541 61.692 62.300 -0.111 0.000 0.908 9 V CB 2.393 34.181 31.823 -0.060 0.000 1.001 9 V HN 0.808 nan 8.190 nan 0.000 0.431 10 T N 2.881 117.288 114.554 -0.246 0.000 2.933 10 T HA 0.770 5.112 4.350 -0.014 0.000 0.305 10 T C -0.740 173.865 174.700 -0.159 0.000 1.092 10 T CA -0.442 61.584 62.100 -0.124 0.000 1.008 10 T CB 1.832 70.672 68.868 -0.046 0.000 1.102 10 T HN 0.990 nan 8.240 nan 0.000 0.469 11 A N 2.299 125.132 122.820 0.021 0.000 2.385 11 A HA 0.731 5.043 4.320 -0.014 0.000 0.290 11 A C -0.940 176.747 177.584 0.171 0.000 1.094 11 A CA -0.614 51.526 52.037 0.173 0.000 0.729 11 A CB 1.009 20.204 19.000 0.326 0.000 1.194 11 A HN 0.665 nan 8.150 nan 0.000 0.442 12 V N 3.184 123.180 119.914 0.136 0.000 2.334 12 V HA 0.412 4.524 4.120 -0.014 0.000 0.281 12 V C 0.683 176.851 176.094 0.124 0.000 1.016 12 V CA -0.391 61.972 62.300 0.106 0.000 0.832 12 V CB 1.254 33.105 31.823 0.048 0.000 0.999 12 V HN 1.037 nan 8.190 nan 0.000 0.439 13 S N 5.192 120.977 115.700 0.142 0.000 2.549 13 S HA 0.390 4.851 4.470 -0.014 0.000 0.283 13 S C 0.197 174.868 174.600 0.119 0.000 1.320 13 S CA -0.481 57.808 58.200 0.148 0.000 1.058 13 S CB 0.513 63.819 63.200 0.178 0.000 0.882 13 S HN 0.719 nan 8.310 nan 0.000 0.498 14 R N 1.897 122.484 120.500 0.146 0.000 3.026 14 R HA 0.292 4.624 4.340 -0.014 0.000 0.317 14 R C -2.642 173.762 176.300 0.174 0.000 1.278 14 R CA -1.716 54.480 56.100 0.160 0.000 1.407 14 R CB 0.613 31.065 30.300 0.253 0.000 1.368 14 R HN 0.595 nan 8.270 nan 0.000 0.612 15 P HA -0.058 nan 4.420 nan 0.000 0.261 15 P C 0.711 178.076 177.300 0.109 0.000 1.183 15 P CA 1.263 64.427 63.100 0.106 0.000 0.761 15 P CB 1.102 32.858 31.700 0.094 0.000 0.785 16 G N 2.458 111.320 108.800 0.103 0.000 2.213 16 G HA2 -0.322 3.630 3.960 -0.014 0.000 0.226 16 G HA3 -0.322 3.630 3.960 -0.014 0.000 0.226 16 G C 0.175 175.171 174.900 0.160 0.000 0.992 16 G CA 0.206 45.367 45.100 0.102 0.000 0.632 16 G HN 0.520 nan 8.290 nan 0.000 0.511 17 F N 0.959 120.918 119.950 0.016 0.000 2.532 17 F HA 0.563 5.082 4.527 -0.013 0.000 0.276 17 F C 1.357 177.168 175.800 0.018 0.000 0.911 17 F CA 2.054 60.063 58.000 0.014 0.000 1.196 17 F CB 0.621 39.629 39.000 0.013 0.000 1.087 17 F HN 0.782 nan 8.300 nan 0.000 0.775 18 G N 0.114 108.863 108.800 -0.085 0.000 2.441 18 G HA2 0.200 4.152 3.960 -0.014 0.000 0.225 18 G HA3 0.200 4.152 3.960 -0.014 0.000 0.225 18 G C -1.458 173.464 174.900 0.037 0.000 1.200 18 G CA -0.799 44.195 45.100 -0.175 0.000 0.947 18 G HN -0.057 nan 8.290 nan 0.000 0.484 19 E N 1.182 121.402 120.200 0.033 0.000 2.404 19 E HA 0.325 4.667 4.350 -0.014 0.000 0.261 19 E C -2.130 174.564 176.600 0.157 0.000 1.074 19 E CA -1.152 55.301 56.400 0.088 0.000 0.917 19 E CB 0.452 30.195 29.700 0.071 0.000 0.965 19 E HN 0.082 nan 8.360 nan 0.000 0.433 20 P HA 0.032 nan 4.420 nan 0.000 0.268 20 P C -0.262 177.158 177.300 0.201 0.000 1.205 20 P CA -0.059 63.147 63.100 0.178 0.000 0.771 20 P CB 0.394 32.202 31.700 0.180 0.000 0.858 21 R N 3.226 123.834 120.500 0.181 0.000 2.343 21 R HA 0.157 4.489 4.340 -0.014 0.000 0.326 21 R C -1.322 175.099 176.300 0.201 0.000 1.055 21 R CA 0.026 56.224 56.100 0.162 0.000 0.961 21 R CB -0.994 29.357 30.300 0.086 0.000 0.978 21 R HN 0.413 nan 8.270 nan 0.000 0.443 22 Y N 4.933 125.292 120.300 0.098 0.000 2.360 22 Y HA 0.543 5.085 4.550 -0.013 0.000 0.337 22 Y C -0.887 175.088 175.900 0.125 0.000 1.039 22 Y CA -1.045 57.109 58.100 0.089 0.000 1.109 22 Y CB 1.250 39.789 38.460 0.131 0.000 1.201 22 Y HN 0.707 nan 8.280 nan 0.000 0.458 23 M N 4.733 123.954 119.600 -0.633 0.000 2.433 23 M HA 0.433 4.905 4.480 -0.014 0.000 0.290 23 M C -1.854 174.123 176.300 -0.537 0.000 1.173 23 M CA -0.277 54.769 55.300 -0.423 0.000 0.905 23 M CB 2.236 34.717 32.600 -0.198 0.000 1.692 23 M HN 0.718 nan 8.290 nan 0.000 0.462 24 E N 2.390 122.440 120.200 -0.249 0.000 2.272 24 E HA 0.665 5.007 4.350 -0.014 0.000 0.269 24 E C -1.684 174.874 176.600 -0.071 0.000 0.877 24 E CA -0.869 55.458 56.400 -0.122 0.000 0.755 24 E CB 2.967 32.673 29.700 0.011 0.000 1.192 24 E HN 0.416 nan 8.360 nan 0.000 0.422 25 V N 1.250 121.182 119.914 0.031 0.000 2.638 25 V HA 0.641 4.753 4.120 -0.014 0.000 0.306 25 V C 0.074 176.180 176.094 0.021 0.000 1.052 25 V CA -0.857 61.429 62.300 -0.022 0.000 0.885 25 V CB 2.073 33.929 31.823 0.054 0.000 0.999 25 V HN 0.768 nan 8.190 nan 0.000 0.424 26 G N 2.643 111.243 108.800 -0.334 0.000 2.415 26 G HA2 0.710 4.662 3.960 -0.014 0.000 0.327 26 G HA3 0.710 4.662 3.960 -0.014 0.000 0.327 26 G C -1.809 172.945 174.900 -0.245 0.000 1.182 26 G CA -0.319 44.423 45.100 -0.596 0.000 0.924 26 G HN 0.444 nan 8.290 nan 0.000 0.470 27 Y N 0.439 120.833 120.300 0.157 0.000 2.492 27 Y HA 0.503 5.044 4.550 -0.014 0.000 0.346 27 Y C -0.269 175.861 175.900 0.384 0.000 0.997 27 Y CA -1.049 57.285 58.100 0.389 0.000 1.025 27 Y CB 2.810 41.418 38.460 0.247 0.000 1.263 27 Y HN 0.333 nan 8.280 nan 0.000 0.454 28 V N 3.831 124.016 119.914 0.451 0.000 2.284 28 V HA 0.349 4.461 4.120 -0.014 0.000 0.274 28 V C -0.676 175.596 176.094 0.296 0.000 1.023 28 V CA -0.580 61.876 62.300 0.260 0.000 0.808 28 V CB 0.066 31.908 31.823 0.030 0.000 1.035 28 V HN 1.001 nan 8.190 nan 0.000 0.445 29 D N 3.017 123.593 120.400 0.293 0.000 3.455 29 D HA -0.237 4.395 4.640 -0.014 0.000 0.216 29 D C 0.723 177.208 176.300 0.307 0.000 1.510 29 D CA 1.541 55.690 54.000 0.248 0.000 1.128 29 D CB -0.341 40.607 40.800 0.246 0.000 0.680 29 D HN 0.684 nan 8.370 nan 0.000 0.828 30 N N -0.821 118.060 118.700 0.301 0.000 2.370 30 N HA 0.161 4.893 4.740 -0.014 0.000 0.198 30 N C -0.798 175.032 175.510 0.534 0.000 1.156 30 N CA 0.366 53.639 53.050 0.371 0.000 0.839 30 N CB 0.348 39.035 38.487 0.334 0.000 0.989 30 N HN 0.119 nan 8.380 nan 0.000 0.468 31 T N 0.550 115.402 114.554 0.497 0.000 2.767 31 T HA 0.102 4.443 4.350 -0.014 0.000 0.284 31 T C -0.107 174.729 174.700 0.227 0.000 0.973 31 T CA -0.630 61.693 62.100 0.372 0.000 0.996 31 T CB 1.694 70.782 68.868 0.367 0.000 0.927 31 T HN 0.150 nan 8.240 nan 0.000 0.456 32 E N 2.591 122.704 120.200 -0.145 0.000 2.338 32 E HA 0.222 4.564 4.350 -0.014 0.000 0.272 32 E C -0.186 176.326 176.600 -0.145 0.000 1.029 32 E CA -0.481 55.535 56.400 -0.640 0.000 0.872 32 E CB 0.354 29.626 29.700 -0.713 0.000 1.015 32 E HN 0.697 nan 8.360 nan 0.000 0.417 33 F N 3.151 122.892 119.950 -0.348 0.000 2.834 33 F HA 0.258 4.777 4.527 -0.014 0.000 0.332 33 F C -0.528 175.124 175.800 -0.247 0.000 1.056 33 F CA -0.261 57.531 58.000 -0.346 0.000 1.178 33 F CB 0.151 38.871 39.000 -0.466 0.000 1.037 33 F HN 0.176 nan 8.300 nan 0.000 0.580 34 V N -0.467 118.989 119.914 -0.764 0.000 3.159 34 V HA 0.774 4.886 4.120 -0.014 0.000 0.308 34 V C -0.903 174.951 176.094 -0.400 0.000 1.190 34 V CA -1.101 60.941 62.300 -0.428 0.000 1.037 34 V CB 1.987 33.636 31.823 -0.290 0.000 1.060 34 V HN 0.558 nan 8.190 nan 0.000 0.437 35 R N 1.582 121.861 120.500 -0.368 0.000 2.663 35 R HA 0.695 5.027 4.340 -0.014 0.000 0.267 35 R C -2.724 173.267 176.300 -0.515 0.000 1.038 35 R CA -0.540 55.316 56.100 -0.407 0.000 0.886 35 R CB 2.532 32.662 30.300 -0.282 0.000 1.249 35 R HN 0.939 nan 8.270 nan 0.000 0.463 36 F N 2.462 122.080 119.950 -0.554 0.000 2.573 36 F HA 0.392 4.910 4.527 -0.014 0.000 0.316 36 F C -1.685 173.982 175.800 -0.223 0.000 1.148 36 F CA -0.624 57.131 58.000 -0.408 0.000 0.940 36 F CB 1.963 40.709 39.000 -0.422 0.000 1.214 36 F HN 0.557 nan 8.300 nan 0.000 0.448 37 D N 2.910 122.890 120.400 -0.700 0.000 2.549 37 D HA 0.206 4.838 4.640 -0.014 0.000 0.251 37 D C 0.633 176.656 176.300 -0.462 0.000 1.153 37 D CA 0.015 53.784 54.000 -0.386 0.000 0.861 37 D CB 2.006 42.644 40.800 -0.270 0.000 1.207 37 D HN 0.499 nan 8.370 nan 0.000 0.543 38 S N 2.655 118.309 115.700 -0.076 0.000 2.419 38 S HA -0.174 4.287 4.470 -0.014 0.000 0.233 38 S C 1.176 175.784 174.600 0.014 0.000 1.016 38 S CA 0.880 59.137 58.200 0.095 0.000 0.974 38 S CB 0.024 63.430 63.200 0.344 0.000 0.786 38 S HN 0.408 nan 8.310 nan 0.000 0.492 39 D N 2.362 122.757 120.400 -0.008 0.000 2.269 39 D HA 0.305 4.937 4.640 -0.014 0.000 0.208 39 D C 1.060 177.337 176.300 -0.038 0.000 0.963 39 D CA 0.807 54.812 54.000 0.009 0.000 0.864 39 D CB -0.560 40.250 40.800 0.018 0.000 0.936 39 D HN 0.633 nan 8.370 nan 0.000 0.505 40 A N 0.819 123.573 122.820 -0.110 0.000 2.583 40 A HA -0.113 4.198 4.320 -0.014 0.000 0.231 40 A C 1.487 179.023 177.584 -0.081 0.000 1.065 40 A CA 0.128 52.093 52.037 -0.121 0.000 0.760 40 A CB 0.160 19.041 19.000 -0.199 0.000 1.001 40 A HN 0.137 nan 8.150 nan 0.000 0.509 41 E N 0.401 120.563 120.200 -0.063 0.000 2.070 41 E HA -0.223 4.119 4.350 -0.014 0.000 0.197 41 E C 0.270 176.848 176.600 -0.036 0.000 1.004 41 E CA 1.591 57.968 56.400 -0.039 0.000 0.805 41 E CB 0.038 29.716 29.700 -0.036 0.000 0.744 41 E HN 0.674 nan 8.360 nan 0.000 0.451 42 N N 0.247 118.915 118.700 -0.054 0.000 2.682 42 N HA 0.193 4.924 4.740 -0.014 0.000 0.252 42 N C -2.879 172.590 175.510 -0.069 0.000 1.081 42 N CA -2.143 50.886 53.050 -0.036 0.000 0.844 42 N CB 1.306 39.778 38.487 -0.024 0.000 1.167 42 N HN -0.211 nan 8.380 nan 0.000 0.523 43 P HA 0.175 nan 4.420 nan 0.000 0.264 43 P C -1.002 176.292 177.300 -0.010 0.000 1.236 43 P CA 0.238 63.213 63.100 -0.209 0.000 0.811 43 P CB 0.144 31.785 31.700 -0.099 0.000 0.840 44 R N 1.820 122.273 120.500 -0.077 0.000 2.629 44 R HA 0.425 4.757 4.340 -0.014 0.000 0.266 44 R C -1.282 175.183 176.300 0.275 0.000 1.051 44 R CA -0.979 55.273 56.100 0.253 0.000 0.895 44 R CB 0.112 30.514 30.300 0.169 0.000 1.246 44 R HN 0.043 nan 8.270 nan 0.000 0.459 45 Y N 1.487 122.050 120.300 0.438 0.000 2.805 45 Y HA 0.052 4.594 4.550 -0.014 0.000 0.337 45 Y C 0.301 176.386 175.900 0.308 0.000 1.252 45 Y CA 1.309 59.672 58.100 0.439 0.000 1.515 45 Y CB 0.710 39.456 38.460 0.477 0.000 1.305 45 Y HN 0.524 nan 8.280 nan 0.000 0.600 46 E N 5.302 125.620 120.200 0.196 0.000 2.343 46 E HA 0.319 4.661 4.350 -0.014 0.000 0.270 46 E C -2.740 173.874 176.600 0.023 0.000 0.895 46 E CA -2.270 54.099 56.400 -0.052 0.000 0.767 46 E CB 2.273 31.874 29.700 -0.166 0.000 1.248 46 E HN 0.281 nan 8.360 nan 0.000 0.440 47 P HA 0.224 nan 4.420 nan 0.000 0.280 47 P C -0.192 177.035 177.300 -0.122 0.000 1.244 47 P CA -0.291 62.798 63.100 -0.018 0.000 0.784 47 P CB 1.191 32.803 31.700 -0.146 0.000 0.913 48 R N 1.135 121.551 120.500 -0.139 0.000 2.549 48 R HA 0.476 4.808 4.340 -0.014 0.000 0.344 48 R C -0.186 176.013 176.300 -0.169 0.000 0.979 48 R CA -0.156 55.845 56.100 -0.166 0.000 1.140 48 R CB 1.142 31.322 30.300 -0.200 0.000 1.377 48 R HN 0.574 nan 8.270 nan 0.000 0.541 49 A N 0.260 122.937 122.820 -0.239 0.000 2.459 49 A HA 0.367 4.679 4.320 -0.014 0.000 0.296 49 A C 0.536 177.901 177.584 -0.367 0.000 1.039 49 A CA -0.642 51.201 52.037 -0.323 0.000 0.698 49 A CB 1.753 20.427 19.000 -0.544 0.000 1.261 49 A HN 0.140 nan 8.150 nan 0.000 0.405 50 R N 1.818 122.214 120.500 -0.174 0.000 2.117 50 R HA -0.161 4.171 4.340 -0.014 0.000 0.243 50 R C 1.564 177.850 176.300 -0.024 0.000 1.143 50 R CA 2.917 58.977 56.100 -0.066 0.000 0.968 50 R CB -0.168 30.146 30.300 0.024 0.000 0.863 50 R HN 0.936 nan 8.270 nan 0.000 0.444 51 W N -0.733 120.595 121.300 0.048 0.000 2.825 51 W HA -0.000 4.651 4.660 -0.015 0.000 0.243 51 W C 1.012 177.578 176.519 0.079 0.000 1.293 51 W CA -0.154 57.220 57.345 0.049 0.000 1.403 51 W CB -0.313 29.160 29.460 0.021 0.000 1.134 51 W HN 0.151 nan 8.180 nan 0.000 0.666 52 I N 1.547 121.894 120.570 -0.371 0.000 3.462 52 I HA -0.003 4.159 4.170 -0.014 0.000 0.290 52 I C 2.220 178.431 176.117 0.157 0.000 1.236 52 I CA 0.890 62.076 61.300 -0.190 0.000 1.418 52 I CB -0.207 37.578 38.000 -0.359 0.000 1.102 52 I HN -0.165 nan 8.210 nan 0.000 0.441 53 E N 0.461 120.733 120.200 0.120 0.000 2.219 53 E HA -0.306 4.036 4.350 -0.014 0.000 0.198 53 E C 1.700 178.429 176.600 0.215 0.000 0.998 53 E CA 1.281 57.778 56.400 0.161 0.000 0.818 53 E CB -0.280 29.430 29.700 0.016 0.000 0.741 53 E HN 0.645 nan 8.360 nan 0.000 0.477 54 Q N 1.262 121.173 119.800 0.185 0.000 2.482 54 Q HA -0.058 4.274 4.340 -0.014 0.000 0.209 54 Q C -0.097 176.018 176.000 0.191 0.000 0.961 54 Q CA 0.439 56.344 55.803 0.170 0.000 0.945 54 Q CB 0.250 29.074 28.738 0.144 0.000 1.012 54 Q HN 0.070 nan 8.270 nan 0.000 0.515 55 E N 1.588 121.917 120.200 0.215 0.000 2.360 55 E HA 0.197 4.539 4.350 -0.014 0.000 0.269 55 E C 0.115 176.901 176.600 0.311 0.000 1.022 55 E CA 0.302 56.742 56.400 0.067 0.000 0.887 55 E CB 0.939 30.262 29.700 -0.629 0.000 0.990 55 E HN 0.383 nan 8.360 nan 0.000 0.426 56 G N 3.472 112.423 108.800 0.252 0.000 2.699 56 G HA2 0.031 3.983 3.960 -0.014 0.000 0.246 56 G HA3 0.031 3.983 3.960 -0.014 0.000 0.246 56 G C -1.226 173.951 174.900 0.462 0.000 1.219 56 G CA -0.782 44.504 45.100 0.310 0.000 0.866 56 G HN 0.349 nan 8.290 nan 0.000 0.572 57 P HA -0.143 nan 4.420 nan 0.000 0.219 57 P C 1.211 178.707 177.300 0.326 0.000 1.146 57 P CA 1.433 64.758 63.100 0.375 0.000 0.808 57 P CB 0.278 32.111 31.700 0.220 0.000 0.779 58 E N -0.602 119.747 120.200 0.249 0.000 2.106 58 E HA -0.220 4.122 4.350 -0.014 0.000 0.192 58 E C 2.179 178.869 176.600 0.151 0.000 0.984 58 E CA 0.663 57.169 56.400 0.177 0.000 0.806 58 E CB -0.824 28.965 29.700 0.149 0.000 0.750 58 E HN 0.139 nan 8.360 nan 0.000 0.458 59 Y N -0.503 119.820 120.300 0.037 0.000 2.145 59 Y HA -0.193 4.349 4.550 -0.013 0.000 0.286 59 Y C 1.425 177.188 175.900 -0.228 0.000 1.145 59 Y CA 2.024 60.037 58.100 -0.145 0.000 1.148 59 Y CB -0.504 37.812 38.460 -0.240 0.000 0.981 59 Y HN 0.128 nan 8.280 nan 0.000 0.507 60 W N 0.818 122.301 121.300 0.305 0.000 2.436 60 W HA -0.042 4.610 4.660 -0.014 0.000 0.284 60 W C 2.288 178.849 176.519 0.069 0.000 1.225 60 W CA 1.308 58.776 57.345 0.204 0.000 1.271 60 W CB -0.206 29.403 29.460 0.249 0.000 1.114 60 W HN 0.084 nan 8.180 nan 0.000 0.559 61 E N 0.105 120.455 120.200 0.251 0.000 2.107 61 E HA -0.170 4.172 4.350 -0.014 0.000 0.191 61 E C 2.162 178.785 176.600 0.038 0.000 0.982 61 E CA 0.880 57.370 56.400 0.151 0.000 0.809 61 E CB -0.218 29.561 29.700 0.132 0.000 0.756 61 E HN 0.194 nan 8.360 nan 0.000 0.459 62 R N 0.910 121.377 120.500 -0.054 0.000 2.090 62 R HA -0.120 4.212 4.340 -0.014 0.000 0.228 62 R C 1.851 178.000 176.300 -0.252 0.000 1.110 62 R CA 1.033 57.050 56.100 -0.139 0.000 0.973 62 R CB 0.174 30.373 30.300 -0.169 0.000 0.869 62 R HN 0.017 nan 8.270 nan 0.000 0.440 63 E N -0.050 119.908 120.200 -0.403 0.000 2.106 63 E HA -0.109 4.233 4.350 -0.014 0.000 0.192 63 E C 1.844 178.212 176.600 -0.388 0.000 0.984 63 E CA 1.531 57.546 56.400 -0.641 0.000 0.806 63 E CB -0.184 28.901 29.700 -1.024 0.000 0.750 63 E HN 0.344 nan 8.360 nan 0.000 0.458 64 T N 0.667 115.207 114.554 -0.024 0.000 2.867 64 T HA -0.108 4.234 4.350 -0.014 0.000 0.268 64 T C 1.977 176.716 174.700 0.065 0.000 1.057 64 T CA 1.106 63.337 62.100 0.218 0.000 1.136 64 T CB -0.007 69.046 68.868 0.308 0.000 0.874 64 T HN 0.075 nan 8.240 nan 0.000 0.466 65 R N 0.625 121.119 120.500 -0.009 0.000 2.090 65 R HA 0.087 4.419 4.340 -0.014 0.000 0.228 65 R C 2.630 178.883 176.300 -0.078 0.000 1.110 65 R CA 0.932 57.016 56.100 -0.027 0.000 0.973 65 R CB -0.046 30.238 30.300 -0.026 0.000 0.869 65 R HN 0.214 nan 8.270 nan 0.000 0.440 66 R N -0.087 120.330 120.500 -0.139 0.000 2.075 66 R HA -0.075 4.256 4.340 -0.014 0.000 0.232 66 R C 1.951 178.177 176.300 -0.124 0.000 1.126 66 R CA 1.508 57.520 56.100 -0.147 0.000 0.963 66 R CB -0.253 29.909 30.300 -0.231 0.000 0.858 66 R HN 0.249 nan 8.270 nan 0.000 0.435 67 A N 1.175 123.894 122.820 -0.168 0.000 1.972 67 A HA -0.141 4.171 4.320 -0.014 0.000 0.219 67 A C 1.907 179.302 177.584 -0.314 0.000 1.169 67 A CA 1.433 53.336 52.037 -0.222 0.000 0.635 67 A CB -0.234 18.486 19.000 -0.466 0.000 0.810 67 A HN 0.354 nan 8.150 nan 0.000 0.446 68 K N -0.855 119.401 120.400 -0.240 0.000 2.103 68 K HA -0.025 4.286 4.320 -0.014 0.000 0.204 68 K C 2.140 178.669 176.600 -0.119 0.000 1.052 68 K CA 0.848 57.051 56.287 -0.140 0.000 0.945 68 K CB -0.333 32.158 32.500 -0.015 0.000 0.722 68 K HN 0.443 nan 8.250 nan 0.000 0.443 69 G N 1.828 110.574 108.800 -0.090 0.000 2.418 69 G HA2 -0.249 3.703 3.960 -0.014 0.000 0.217 69 G HA3 -0.249 3.703 3.960 -0.014 0.000 0.217 69 G C 1.332 176.184 174.900 -0.079 0.000 1.158 69 G CA 0.687 45.744 45.100 -0.071 0.000 0.771 69 G HN 0.189 nan 8.290 nan 0.000 0.545 70 N N 0.543 119.212 118.700 -0.051 0.000 2.166 70 N HA -0.084 4.648 4.740 -0.014 0.000 0.186 70 N C 2.038 177.456 175.510 -0.152 0.000 1.019 70 N CA 1.251 54.335 53.050 0.056 0.000 0.856 70 N CB -0.349 38.325 38.487 0.312 0.000 0.993 70 N HN 0.651 nan 8.380 nan 0.000 0.426 71 E N 0.630 120.465 120.200 -0.608 0.000 2.051 71 E HA -0.212 4.130 4.350 -0.014 0.000 0.192 71 E C 1.554 177.961 176.600 -0.321 0.000 0.991 71 E CA 1.015 56.826 56.400 -0.982 0.000 0.799 71 E CB 0.142 29.467 29.700 -0.625 0.000 0.748 71 E HN 0.127 nan 8.360 nan 0.000 0.449 72 Q N 0.504 120.197 119.800 -0.179 0.000 2.061 72 Q HA -0.121 4.211 4.340 -0.014 0.000 0.204 72 Q C 2.436 178.384 176.000 -0.087 0.000 0.984 72 Q CA 1.677 57.424 55.803 -0.094 0.000 0.846 72 Q CB -0.619 28.076 28.738 -0.073 0.000 0.902 72 Q HN 0.211 nan 8.270 nan 0.000 0.421 73 S N 0.314 115.949 115.700 -0.109 0.000 2.374 73 S HA -0.120 4.342 4.470 -0.014 0.000 0.227 73 S C 1.712 176.184 174.600 -0.213 0.000 1.037 73 S CA 1.109 59.205 58.200 -0.173 0.000 1.024 73 S CB -0.355 62.706 63.200 -0.232 0.000 0.861 73 S HN 0.304 nan 8.310 nan 0.000 0.456 74 F N 1.498 121.365 119.950 -0.138 0.000 2.234 74 F HA 0.023 4.542 4.527 -0.013 0.000 0.299 74 F C 2.476 178.254 175.800 -0.037 0.000 1.087 74 F CA 0.832 58.802 58.000 -0.050 0.000 1.340 74 F CB -0.211 38.809 39.000 0.033 0.000 1.031 74 F HN 0.035 nan 8.300 nan 0.000 0.500 75 R N -0.231 120.324 120.500 0.092 0.000 2.073 75 R HA -0.140 4.192 4.340 -0.014 0.000 0.234 75 R C 2.172 178.473 176.300 0.002 0.000 1.134 75 R CA 1.597 57.732 56.100 0.057 0.000 0.952 75 R CB -0.883 29.430 30.300 0.023 0.000 0.850 75 R HN 0.154 nan 8.270 nan 0.000 0.433 76 V N 1.637 121.521 119.914 -0.049 0.000 2.295 76 V HA -0.240 3.872 4.120 -0.014 0.000 0.246 76 V C 1.584 177.595 176.094 -0.138 0.000 1.049 76 V CA 1.922 64.168 62.300 -0.091 0.000 1.024 76 V CB -0.420 31.339 31.823 -0.107 0.000 0.648 76 V HN 0.289 nan 8.190 nan 0.000 0.447 77 D N -0.069 120.227 120.400 -0.174 0.000 2.178 77 D HA -0.107 4.525 4.640 -0.014 0.000 0.201 77 D C 2.122 178.289 176.300 -0.221 0.000 0.980 77 D CA 0.986 54.834 54.000 -0.253 0.000 0.842 77 D CB -0.141 40.465 40.800 -0.324 0.000 0.948 77 D HN 0.352 nan 8.370 nan 0.000 0.472 78 L N 0.391 121.568 121.223 -0.077 0.000 2.083 78 L HA -0.125 4.207 4.340 -0.014 0.000 0.209 78 L C 2.611 179.435 176.870 -0.077 0.000 1.083 78 L CA 1.029 55.864 54.840 -0.008 0.000 0.752 78 L CB -0.119 42.005 42.059 0.108 0.000 0.899 78 L HN -0.056 nan 8.230 nan 0.000 0.433 79 R N -0.934 119.509 120.500 -0.094 0.000 2.073 79 R HA -0.087 4.245 4.340 -0.014 0.000 0.229 79 R C 2.276 178.460 176.300 -0.192 0.000 1.120 79 R CA 1.704 57.742 56.100 -0.103 0.000 0.967 79 R CB -0.621 29.633 30.300 -0.077 0.000 0.862 79 R HN 0.294 nan 8.270 nan 0.000 0.436 80 T N 1.383 115.762 114.554 -0.293 0.000 2.665 80 T HA -0.210 4.132 4.350 -0.014 0.000 0.268 80 T C 1.968 176.284 174.700 -0.640 0.000 1.035 80 T CA 1.609 63.414 62.100 -0.492 0.000 1.151 80 T CB -0.345 68.146 68.868 -0.628 0.000 0.862 80 T HN 0.390 nan 8.240 nan 0.000 0.438 81 A N 1.574 124.044 122.820 -0.583 0.000 1.859 81 A HA -0.126 4.186 4.320 -0.014 0.000 0.217 81 A C 2.320 179.789 177.584 -0.192 0.000 1.198 81 A CA 1.720 53.445 52.037 -0.519 0.000 0.629 81 A CB -1.171 17.340 19.000 -0.815 0.000 0.830 81 A HN 0.497 nan 8.150 nan 0.000 0.446 82 L N -1.340 119.785 121.223 -0.163 0.000 2.064 82 L HA -0.309 4.023 4.340 -0.014 0.000 0.216 82 L C 2.907 179.773 176.870 -0.005 0.000 1.077 82 L CA 2.179 56.980 54.840 -0.065 0.000 0.766 82 L CB -0.528 41.497 42.059 -0.057 0.000 0.890 82 L HN 0.464 nan 8.230 nan 0.000 0.435 83 R N -1.213 119.253 120.500 -0.056 0.000 2.066 83 R HA -0.177 4.155 4.340 -0.014 0.000 0.232 83 R C 2.482 178.837 176.300 0.092 0.000 1.131 83 R CA 1.484 57.584 56.100 -0.000 0.000 0.955 83 R CB -0.230 30.048 30.300 -0.037 0.000 0.851 83 R HN 0.226 nan 8.270 nan 0.000 0.432 84 Y N -0.635 119.573 120.300 -0.154 0.000 2.207 84 Y HA -0.211 4.331 4.550 -0.014 0.000 0.287 84 Y C 1.516 177.208 175.900 -0.347 0.000 1.156 84 Y CA 0.943 58.868 58.100 -0.291 0.000 1.182 84 Y CB -0.591 37.604 38.460 -0.442 0.000 0.979 84 Y HN 0.145 nan 8.280 nan 0.000 0.521 85 Y N -0.199 120.156 120.300 0.091 0.000 2.468 85 Y HA 0.137 4.679 4.550 -0.014 0.000 0.268 85 Y C 0.868 176.799 175.900 0.052 0.000 1.177 85 Y CA -0.281 57.863 58.100 0.072 0.000 1.265 85 Y CB -0.451 38.067 38.460 0.096 0.000 1.103 85 Y HN 0.070 nan 8.280 nan 0.000 0.522 86 N N 1.729 120.512 118.700 0.138 0.000 2.688 86 N HA -0.248 4.484 4.740 -0.014 0.000 0.258 86 N C -0.871 174.702 175.510 0.106 0.000 1.016 86 N CA 0.616 53.722 53.050 0.093 0.000 0.747 86 N CB -0.837 37.692 38.487 0.071 0.000 0.895 86 N HN 0.529 nan 8.380 nan 0.000 0.543 87 Q N -0.354 119.506 119.800 0.101 0.000 2.204 87 Q HA 0.473 4.805 4.340 -0.014 0.000 0.254 87 Q C 0.126 176.172 176.000 0.076 0.000 0.981 87 Q CA -0.728 55.130 55.803 0.092 0.000 0.897 87 Q CB 1.362 30.131 28.738 0.053 0.000 1.273 87 Q HN 0.445 nan 8.270 nan 0.000 0.464 88 S N -0.152 115.609 115.700 0.103 0.000 2.580 88 S HA 0.316 4.777 4.470 -0.014 0.000 0.274 88 S C 0.443 175.110 174.600 0.111 0.000 1.329 88 S CA -0.006 58.250 58.200 0.093 0.000 1.036 88 S CB 1.084 64.338 63.200 0.091 0.000 0.919 88 S HN 0.694 nan 8.310 nan 0.000 0.515 89 A N 3.146 126.015 122.820 0.082 0.000 2.259 89 A HA 0.351 4.663 4.320 -0.014 0.000 0.208 89 A C 1.668 179.309 177.584 0.094 0.000 1.201 89 A CA 0.511 52.599 52.037 0.085 0.000 0.824 89 A CB -0.885 18.148 19.000 0.055 0.000 0.838 89 A HN 1.068 nan 8.150 nan 0.000 0.485 90 G N -0.571 108.285 108.800 0.094 0.000 2.796 90 G HA2 0.378 4.329 3.960 -0.014 0.000 0.210 90 G HA3 0.378 4.329 3.960 -0.014 0.000 0.210 90 G C 0.758 175.701 174.900 0.072 0.000 1.146 90 G CA 0.602 45.747 45.100 0.075 0.000 0.779 90 G HN 0.666 nan 8.290 nan 0.000 0.535 91 G N -0.048 108.814 108.800 0.102 0.000 2.425 91 G HA2 0.414 4.366 3.960 -0.014 0.000 0.302 91 G HA3 0.414 4.366 3.960 -0.014 0.000 0.302 91 G C -0.334 174.546 174.900 -0.035 0.000 1.159 91 G CA -0.073 45.033 45.100 0.011 0.000 0.865 91 G HN 0.174 nan 8.290 nan 0.000 0.515 92 S N 0.084 115.674 115.700 -0.184 0.000 2.537 92 S HA 0.526 4.987 4.470 -0.014 0.000 0.275 92 S C -0.459 173.893 174.600 -0.413 0.000 1.272 92 S CA -0.517 57.593 58.200 -0.149 0.000 1.050 92 S CB 0.229 63.370 63.200 -0.098 0.000 0.961 92 S HN 0.611 nan 8.310 nan 0.000 0.496 93 H N 0.636 119.706 119.070 0.001 0.000 2.894 93 H HA 0.605 5.153 4.556 -0.014 0.000 0.368 93 H C -0.086 175.226 175.328 -0.028 0.000 1.181 93 H CA -0.581 55.427 56.048 -0.068 0.000 1.146 93 H CB 1.948 31.692 29.762 -0.030 0.000 1.839 93 H HN 0.697 nan 8.280 nan 0.000 0.557 94 T N -0.120 114.440 114.554 0.009 0.000 2.908 94 T HA 0.617 4.959 4.350 -0.014 0.000 0.290 94 T C -1.282 173.514 174.700 0.161 0.000 1.034 94 T CA -0.866 61.277 62.100 0.071 0.000 1.010 94 T CB 1.340 70.219 68.868 0.019 0.000 1.068 94 T HN 0.287 nan 8.240 nan 0.000 0.481 95 L N 1.801 123.188 121.223 0.273 0.000 2.441 95 L HA 0.528 4.860 4.340 -0.014 0.000 0.270 95 L C -0.793 176.320 176.870 0.406 0.000 0.973 95 L CA -0.250 54.839 54.840 0.415 0.000 0.842 95 L CB 1.949 44.323 42.059 0.525 0.000 1.239 95 L HN 0.887 nan 8.230 nan 0.000 0.406 96 Q N 3.033 123.076 119.800 0.405 0.000 2.306 96 Q HA 0.577 4.908 4.340 -0.014 0.000 0.265 96 Q C -1.857 174.423 176.000 0.467 0.000 1.022 96 Q CA -0.482 55.527 55.803 0.343 0.000 0.853 96 Q CB 2.742 31.617 28.738 0.227 0.000 1.327 96 Q HN 0.602 nan 8.270 nan 0.000 0.449 97 W N 3.701 125.034 121.300 0.055 0.000 3.097 97 W HA 0.575 5.227 4.660 -0.013 0.000 0.335 97 W C -1.968 174.380 176.519 -0.285 0.000 1.114 97 W CA -0.846 56.361 57.345 -0.230 0.000 1.231 97 W CB 1.725 31.115 29.460 -0.118 0.000 1.388 97 W HN 0.466 nan 8.180 nan 0.000 0.485 98 M N 5.561 124.837 119.600 -0.540 0.000 2.263 98 M HA 0.741 5.213 4.480 -0.014 0.000 0.295 98 M C -1.763 174.051 176.300 -0.810 0.000 1.028 98 M CA -0.252 54.596 55.300 -0.752 0.000 0.921 98 M CB 1.264 33.529 32.600 -0.559 0.000 1.601 98 M HN 0.682 nan 8.290 nan 0.000 0.440 99 A N 3.015 125.322 122.820 -0.856 0.000 2.475 99 A HA 1.035 5.347 4.320 -0.014 0.000 0.301 99 A C -0.443 177.092 177.584 -0.082 0.000 1.059 99 A CA 0.072 51.834 52.037 -0.459 0.000 0.710 99 A CB 1.868 20.339 19.000 -0.882 0.000 1.288 99 A HN 1.231 nan 8.150 nan 0.000 0.408 100 G N -1.217 107.726 108.800 0.238 0.000 2.313 100 G HA2 0.597 4.549 3.960 -0.014 0.000 0.296 100 G HA3 0.597 4.549 3.960 -0.014 0.000 0.296 100 G C -0.865 174.254 174.900 0.365 0.000 1.356 100 G CA 0.218 45.512 45.100 0.323 0.000 0.833 100 G HN 2.335 nan 8.290 nan 0.000 0.552 101 c N -0.557 118.222 118.600 0.300 0.000 2.783 101 c HA 0.838 5.400 4.570 -0.014 0.000 0.312 101 c C -1.383 172.836 174.090 0.214 0.000 1.182 101 c CA -1.302 55.156 56.329 0.215 0.000 1.432 101 c CB 1.611 44.189 42.510 0.114 0.000 1.933 101 c HN 0.661 nan 8.230 nan 0.000 0.473 102 D N 2.210 122.717 120.400 0.178 0.000 2.256 102 D HA 0.575 5.206 4.640 -0.014 0.000 0.240 102 D C -0.032 176.318 176.300 0.084 0.000 1.062 102 D CA 0.068 54.160 54.000 0.153 0.000 0.832 102 D CB 2.021 42.923 40.800 0.170 0.000 1.135 102 D HN 0.977 nan 8.370 nan 0.000 0.484 103 V N -0.502 119.461 119.914 0.082 0.000 2.735 103 V HA 0.567 4.679 4.120 -0.014 0.000 0.310 103 V C -0.034 176.081 176.094 0.034 0.000 1.061 103 V CA -0.852 61.480 62.300 0.053 0.000 0.913 103 V CB 2.640 34.500 31.823 0.062 0.000 1.005 103 V HN 0.242 nan 8.190 nan 0.000 0.428 104 E N 2.157 122.364 120.200 0.013 0.000 2.385 104 E HA 0.358 4.700 4.350 -0.014 0.000 0.254 104 E C 1.264 177.876 176.600 0.021 0.000 1.228 104 E CA 0.074 56.472 56.400 -0.003 0.000 0.956 104 E CB 1.298 30.991 29.700 -0.011 0.000 1.116 104 E HN 0.819 nan 8.360 nan 0.000 0.507 105 S N 1.142 116.851 115.700 0.014 0.000 2.359 105 S HA -0.185 4.277 4.470 -0.014 0.000 0.224 105 S C 1.226 175.836 174.600 0.016 0.000 1.035 105 S CA 1.709 59.927 58.200 0.031 0.000 1.018 105 S CB -0.272 62.939 63.200 0.018 0.000 0.876 105 S HN 0.631 nan 8.310 nan 0.000 0.448 106 D N 0.772 121.174 120.400 0.003 0.000 2.390 106 D HA 0.039 4.671 4.640 -0.014 0.000 0.235 106 D C 1.140 177.436 176.300 -0.006 0.000 1.040 106 D CA 0.761 54.759 54.000 -0.004 0.000 0.923 106 D CB -0.559 40.236 40.800 -0.008 0.000 0.886 106 D HN 0.483 nan 8.370 nan 0.000 0.532 107 G N 1.867 110.668 108.800 0.002 0.000 2.153 107 G HA2 -0.353 3.599 3.960 -0.014 0.000 0.252 107 G HA3 -0.353 3.599 3.960 -0.014 0.000 0.252 107 G C 0.287 175.184 174.900 -0.006 0.000 0.994 107 G CA 0.298 45.397 45.100 -0.002 0.000 0.698 107 G HN 0.732 nan 8.290 nan 0.000 0.521 108 R N -0.420 120.078 120.500 -0.005 0.000 2.265 108 R HA 0.668 4.999 4.340 -0.014 0.000 0.314 108 R C 0.464 176.760 176.300 -0.006 0.000 1.053 108 R CA -1.040 55.055 56.100 -0.009 0.000 0.931 108 R CB 0.942 31.235 30.300 -0.012 0.000 1.024 108 R HN 0.467 nan 8.270 nan 0.000 0.457 109 L N 4.638 125.855 121.223 -0.011 0.000 2.584 109 L HA 0.021 4.353 4.340 -0.014 0.000 0.272 109 L C 0.247 177.106 176.870 -0.018 0.000 1.195 109 L CA 0.323 55.157 54.840 -0.010 0.000 0.920 109 L CB 0.456 42.503 42.059 -0.020 0.000 1.173 109 L HN 0.982 nan 8.230 nan 0.000 0.489 110 L N 4.444 125.660 121.223 -0.011 0.000 2.130 110 L HA 0.330 4.661 4.340 -0.014 0.000 0.200 110 L C 0.636 177.477 176.870 -0.048 0.000 1.075 110 L CA 1.004 55.833 54.840 -0.019 0.000 0.768 110 L CB -0.147 41.911 42.059 -0.002 0.000 0.933 110 L HN 0.723 nan 8.230 nan 0.000 0.451 111 R N -0.455 120.005 120.500 -0.066 0.000 2.548 111 R HA 0.529 4.861 4.340 -0.014 0.000 0.280 111 R C -1.105 175.027 176.300 -0.280 0.000 1.061 111 R CA -0.075 55.906 56.100 -0.198 0.000 0.915 111 R CB 1.555 31.724 30.300 -0.219 0.000 1.210 111 R HN 0.217 nan 8.270 nan 0.000 0.442 112 G N 2.536 111.125 108.800 -0.353 0.000 2.420 112 G HA2 0.637 4.589 3.960 -0.014 0.000 0.331 112 G HA3 0.637 4.589 3.960 -0.014 0.000 0.331 112 G C -1.559 173.107 174.900 -0.390 0.000 1.168 112 G CA -0.168 44.801 45.100 -0.219 0.000 0.936 112 G HN 0.381 nan 8.290 nan 0.000 0.479 113 Y N -0.100 120.299 120.300 0.166 0.000 2.512 113 Y HA 0.670 5.212 4.550 -0.013 0.000 0.348 113 Y C -0.709 175.382 175.900 0.318 0.000 0.990 113 Y CA -1.190 57.016 58.100 0.177 0.000 1.033 113 Y CB 2.782 41.284 38.460 0.069 0.000 1.259 113 Y HN 0.577 nan 8.280 nan 0.000 0.461 114 W N 5.739 127.220 121.300 0.302 0.000 2.272 114 W HA 0.243 4.895 4.660 -0.013 0.000 0.286 114 W C -2.078 174.751 176.519 0.516 0.000 1.052 114 W CA -0.565 57.015 57.345 0.391 0.000 1.017 114 W CB 1.183 30.910 29.460 0.446 0.000 0.874 114 W HN 0.777 nan 8.180 nan 0.000 0.264 115 Q N 2.736 122.768 119.800 0.387 0.000 2.421 115 Q HA 0.765 5.096 4.340 -0.014 0.000 0.280 115 Q C -1.725 174.405 176.000 0.217 0.000 1.085 115 Q CA -0.768 55.310 55.803 0.459 0.000 0.807 115 Q CB 2.883 31.857 28.738 0.393 0.000 1.405 115 Q HN 0.068 nan 8.270 nan 0.000 0.419 116 F N -0.035 120.243 119.950 0.546 0.000 2.593 116 F HA 0.881 5.400 4.527 -0.013 0.000 0.320 116 F C -0.440 175.619 175.800 0.431 0.000 1.060 116 F CA -0.855 57.441 58.000 0.493 0.000 0.940 116 F CB 2.499 41.782 39.000 0.471 0.000 1.268 116 F HN 0.818 nan 8.300 nan 0.000 0.475 117 A N 1.144 124.312 122.820 0.581 0.000 2.486 117 A HA 0.676 4.988 4.320 -0.014 0.000 0.300 117 A C -2.438 175.395 177.584 0.415 0.000 1.048 117 A CA -0.605 51.700 52.037 0.448 0.000 0.696 117 A CB 1.176 20.359 19.000 0.305 0.000 1.278 117 A HN 0.680 nan 8.150 nan 0.000 0.405 118 Y N 1.456 121.873 120.300 0.196 0.000 2.352 118 Y HA 0.437 4.979 4.550 -0.014 0.000 0.339 118 Y C 0.139 176.067 175.900 0.047 0.000 0.992 118 Y CA -0.735 57.399 58.100 0.057 0.000 1.100 118 Y CB 1.150 39.556 38.460 -0.090 0.000 1.192 118 Y HN 0.888 nan 8.280 nan 0.000 0.458 119 D N 4.376 124.485 120.400 -0.485 0.000 2.733 119 D HA -0.212 4.419 4.640 -0.014 0.000 0.232 119 D C 1.194 177.415 176.300 -0.131 0.000 1.161 119 D CA 1.976 55.747 54.000 -0.380 0.000 0.653 119 D CB -1.095 39.385 40.800 -0.533 0.000 1.052 119 D HN 1.221 nan 8.370 nan 0.000 0.424 120 G N -2.121 106.668 108.800 -0.019 0.000 2.176 120 G HA2 -0.342 3.610 3.960 -0.014 0.000 0.253 120 G HA3 -0.342 3.610 3.960 -0.014 0.000 0.253 120 G C 0.479 175.425 174.900 0.077 0.000 0.979 120 G CA 0.369 45.490 45.100 0.034 0.000 0.641 120 G HN 0.586 nan 8.290 nan 0.000 0.530 121 C N 1.514 120.878 119.300 0.107 0.000 2.493 121 C HA 0.609 5.061 4.460 -0.014 0.000 0.326 121 C C 0.309 175.441 174.990 0.236 0.000 1.200 121 C CA -1.366 57.741 59.018 0.148 0.000 1.739 121 C CB 1.393 29.211 27.740 0.130 0.000 2.300 121 C HN 0.475 nan 8.230 nan 0.000 0.500 122 D N 0.591 121.127 120.400 0.227 0.000 2.548 122 D HA -0.047 4.585 4.640 -0.014 0.000 0.231 122 D C -0.102 176.415 176.300 0.362 0.000 1.142 122 D CA 0.853 55.021 54.000 0.281 0.000 0.866 122 D CB 0.754 41.686 40.800 0.219 0.000 1.190 122 D HN 0.735 nan 8.370 nan 0.000 0.469 123 Y N 2.252 122.719 120.300 0.277 0.000 2.891 123 Y HA 0.381 4.923 4.550 -0.014 0.000 0.228 123 Y C 0.129 176.152 175.900 0.205 0.000 1.000 123 Y CA 0.065 58.315 58.100 0.250 0.000 1.491 123 Y CB 0.615 39.240 38.460 0.276 0.000 1.394 123 Y HN 0.415 nan 8.280 nan 0.000 0.477 124 I N 0.828 121.551 120.570 0.256 0.000 2.752 124 I HA 0.662 4.824 4.170 -0.014 0.000 0.295 124 I C -1.806 174.672 176.117 0.602 0.000 1.219 124 I CA -0.977 60.448 61.300 0.209 0.000 1.030 124 I CB 2.016 39.937 38.000 -0.131 0.000 1.259 124 I HN 0.239 nan 8.210 nan 0.000 0.423 125 A N 6.163 129.346 122.820 0.606 0.000 2.475 125 A HA 0.684 4.996 4.320 -0.014 0.000 0.301 125 A C -1.756 176.193 177.584 0.609 0.000 1.059 125 A CA -0.537 51.898 52.037 0.663 0.000 0.710 125 A CB 1.717 20.975 19.000 0.430 0.000 1.288 125 A HN 0.632 nan 8.150 nan 0.000 0.408 126 L N 1.746 123.244 121.223 0.458 0.000 2.331 126 L HA 0.317 4.649 4.340 -0.014 0.000 0.278 126 L C 0.234 177.075 176.870 -0.048 0.000 1.106 126 L CA 0.210 54.946 54.840 -0.172 0.000 0.824 126 L CB 0.013 41.883 42.059 -0.314 0.000 1.142 126 L HN 0.776 nan 8.230 nan 0.000 0.443 127 N N 3.129 121.742 118.700 -0.145 0.000 2.424 127 N HA 0.015 4.747 4.740 -0.014 0.000 0.257 127 N C 0.709 176.164 175.510 -0.093 0.000 1.250 127 N CA -0.390 52.622 53.050 -0.063 0.000 0.946 127 N CB 0.504 38.956 38.487 -0.057 0.000 1.175 127 N HN 0.697 nan 8.380 nan 0.000 0.477 128 E N 0.993 121.155 120.200 -0.064 0.000 2.233 128 E HA -0.267 4.074 4.350 -0.014 0.000 0.199 128 E C 0.421 176.962 176.600 -0.098 0.000 1.004 128 E CA 1.419 57.763 56.400 -0.092 0.000 0.819 128 E CB -0.079 29.582 29.700 -0.064 0.000 0.738 128 E HN 0.627 nan 8.360 nan 0.000 0.478 129 D N -0.425 119.920 120.400 -0.092 0.000 2.363 129 D HA -0.117 4.515 4.640 -0.014 0.000 0.226 129 D C 1.298 177.527 176.300 -0.117 0.000 1.020 129 D CA 0.098 54.044 54.000 -0.089 0.000 0.892 129 D CB -0.510 40.246 40.800 -0.072 0.000 0.900 129 D HN 0.260 nan 8.370 nan 0.000 0.531 130 L N -1.621 119.508 121.223 -0.157 0.000 4.312 130 L HA -0.340 3.991 4.340 -0.014 0.000 0.427 130 L C 1.256 177.987 176.870 -0.233 0.000 1.149 130 L CA 1.080 55.800 54.840 -0.199 0.000 0.978 130 L CB -1.513 40.466 42.059 -0.134 0.000 1.963 130 L HN 0.202 nan 8.230 nan 0.000 0.970 131 K N -0.778 119.491 120.400 -0.218 0.000 2.424 131 K HA 0.143 4.455 4.320 -0.014 0.000 0.198 131 K C 0.942 177.414 176.600 -0.215 0.000 1.190 131 K CA 1.061 57.242 56.287 -0.177 0.000 0.935 131 K CB 0.855 33.298 32.500 -0.094 0.000 1.087 131 K HN 0.498 nan 8.250 nan 0.000 0.524 132 T N -1.715 112.690 114.554 -0.248 0.000 2.932 132 T HA 0.519 4.860 4.350 -0.014 0.000 0.289 132 T C -0.953 173.556 174.700 -0.319 0.000 1.039 132 T CA -0.869 61.119 62.100 -0.186 0.000 1.024 132 T CB 1.211 70.056 68.868 -0.037 0.000 1.090 132 T HN 0.045 nan 8.240 nan 0.000 0.496 133 W N 0.157 121.509 121.300 0.087 0.000 2.639 133 W HA 0.590 5.242 4.660 -0.014 0.000 0.347 133 W C -0.270 176.290 176.519 0.068 0.000 1.067 133 W CA -0.728 56.685 57.345 0.113 0.000 1.218 133 W CB 1.834 31.372 29.460 0.129 0.000 1.393 133 W HN 0.579 nan 8.180 nan 0.000 0.557 134 T N 2.405 117.158 114.554 0.332 0.000 2.791 134 T HA 0.624 4.966 4.350 -0.014 0.000 0.288 134 T C -0.404 174.385 174.700 0.148 0.000 0.999 134 T CA -0.466 61.749 62.100 0.192 0.000 0.952 134 T CB 0.744 69.710 68.868 0.163 0.000 0.938 134 T HN 0.484 nan 8.240 nan 0.000 0.444 135 A N 2.217 125.063 122.820 0.043 0.000 2.276 135 A HA 0.748 5.059 4.320 -0.014 0.000 0.316 135 A C 1.359 178.915 177.584 -0.046 0.000 1.229 135 A CA -0.550 51.438 52.037 -0.083 0.000 0.851 135 A CB 0.518 19.407 19.000 -0.185 0.000 1.165 135 A HN 0.954 nan 8.150 nan 0.000 0.513 136 A N 2.267 125.064 122.820 -0.039 0.000 1.969 136 A HA 0.214 4.526 4.320 -0.014 0.000 0.218 136 A C 0.806 178.406 177.584 0.027 0.000 1.169 136 A CA 1.932 53.991 52.037 0.037 0.000 0.635 136 A CB -0.382 18.685 19.000 0.111 0.000 0.810 136 A HN 0.945 nan 8.150 nan 0.000 0.445 137 D N -4.555 115.830 120.400 -0.025 0.000 2.812 137 D HA 0.307 4.939 4.640 -0.014 0.000 0.318 137 D C 0.610 176.851 176.300 -0.099 0.000 1.234 137 D CA -0.664 53.331 54.000 -0.009 0.000 0.989 137 D CB -0.264 40.596 40.800 0.100 0.000 1.442 137 D HN -0.167 nan 8.370 nan 0.000 0.537 138 M N 0.080 119.624 119.600 -0.093 0.000 2.117 138 M HA 0.006 4.478 4.480 -0.014 0.000 0.262 138 M C 2.062 178.194 176.300 -0.280 0.000 1.065 138 M CA 2.043 57.244 55.300 -0.166 0.000 1.114 138 M CB -1.627 30.891 32.600 -0.138 0.000 1.361 138 M HN 0.685 nan 8.290 nan 0.000 0.408 139 A N 0.187 122.821 122.820 -0.310 0.000 1.902 139 A HA -0.002 4.310 4.320 -0.014 0.000 0.217 139 A C 2.406 179.778 177.584 -0.354 0.000 1.181 139 A CA 2.138 53.910 52.037 -0.440 0.000 0.623 139 A CB -0.934 17.708 19.000 -0.596 0.000 0.818 139 A HN 0.488 nan 8.150 nan 0.000 0.443 140 A N -0.982 121.590 122.820 -0.414 0.000 2.067 140 A HA -0.140 4.172 4.320 -0.014 0.000 0.219 140 A C 2.061 179.320 177.584 -0.542 0.000 1.158 140 A CA 1.479 53.026 52.037 -0.818 0.000 0.661 140 A CB -0.382 18.023 19.000 -0.992 0.000 0.801 140 A HN 0.562 nan 8.150 nan 0.000 0.452 141 Q N 0.042 119.613 119.800 -0.381 0.000 2.050 141 Q HA -0.129 4.202 4.340 -0.014 0.000 0.202 141 Q C 2.144 177.945 176.000 -0.332 0.000 0.980 141 Q CA 1.432 57.056 55.803 -0.297 0.000 0.840 141 Q CB -0.552 28.051 28.738 -0.224 0.000 0.898 141 Q HN 0.775 nan 8.270 nan 0.000 0.424 142 I N 0.869 121.200 120.570 -0.398 0.000 2.151 142 I HA -0.313 3.849 4.170 -0.014 0.000 0.243 142 I C 2.249 178.143 176.117 -0.373 0.000 1.080 142 I CA 1.643 62.698 61.300 -0.408 0.000 1.339 142 I CB -0.703 36.889 38.000 -0.681 0.000 1.039 142 I HN 0.187 nan 8.210 nan 0.000 0.409 143 T N 0.136 114.426 114.554 -0.440 0.000 2.746 143 T HA -0.218 4.123 4.350 -0.014 0.000 0.267 143 T C 1.997 176.170 174.700 -0.878 0.000 1.039 143 T CA 1.492 63.184 62.100 -0.680 0.000 1.142 143 T CB -0.317 68.088 68.868 -0.770 0.000 0.866 143 T HN 0.314 nan 8.240 nan 0.000 0.444 144 R N 0.904 121.014 120.500 -0.651 0.000 2.083 144 R HA -0.050 4.282 4.340 -0.014 0.000 0.237 144 R C 2.569 178.711 176.300 -0.263 0.000 1.137 144 R CA 1.398 57.215 56.100 -0.471 0.000 0.951 144 R CB -0.088 30.065 30.300 -0.246 0.000 0.851 144 R HN 0.287 nan 8.270 nan 0.000 0.434 145 R N 0.142 120.516 120.500 -0.211 0.000 2.096 145 R HA -0.113 4.218 4.340 -0.014 0.000 0.235 145 R C 2.351 178.606 176.300 -0.075 0.000 1.127 145 R CA 1.636 57.670 56.100 -0.111 0.000 0.968 145 R CB -0.104 30.128 30.300 -0.114 0.000 0.861 145 R HN 0.213 nan 8.270 nan 0.000 0.440 146 K N -0.491 119.837 120.400 -0.120 0.000 2.025 146 K HA -0.144 4.168 4.320 -0.014 0.000 0.207 146 K C 1.758 178.444 176.600 0.143 0.000 1.049 146 K CA 1.246 57.527 56.287 -0.010 0.000 0.933 146 K CB -0.007 32.479 32.500 -0.025 0.000 0.714 146 K HN 0.154 nan 8.250 nan 0.000 0.438 147 W N 1.659 122.824 121.300 -0.225 0.000 2.402 147 W HA -0.046 4.606 4.660 -0.014 0.000 0.286 147 W C 1.683 178.145 176.519 -0.096 0.000 1.221 147 W CA 0.525 57.718 57.345 -0.254 0.000 1.257 147 W CB -0.647 28.448 29.460 -0.608 0.000 1.120 147 W HN 0.222 nan 8.180 nan 0.000 0.551 148 E N -0.240 120.052 120.200 0.153 0.000 2.077 148 E HA -0.221 4.120 4.350 -0.014 0.000 0.193 148 E C 2.167 178.836 176.600 0.114 0.000 0.989 148 E CA 1.231 57.734 56.400 0.172 0.000 0.800 148 E CB -0.155 29.619 29.700 0.123 0.000 0.746 148 E HN 0.155 nan 8.360 nan 0.000 0.452 149 Q N -0.124 119.721 119.800 0.075 0.000 2.079 149 Q HA -0.054 4.278 4.340 -0.014 0.000 0.200 149 Q C 1.972 178.000 176.000 0.046 0.000 0.974 149 Q CA 1.290 57.122 55.803 0.049 0.000 0.840 149 Q CB -0.241 28.513 28.738 0.027 0.000 0.898 149 Q HN 0.222 nan 8.270 nan 0.000 0.430 150 A N 0.002 122.854 122.820 0.055 0.000 2.235 150 A HA 0.297 4.609 4.320 -0.014 0.000 0.208 150 A C 1.293 178.886 177.584 0.015 0.000 1.172 150 A CA 0.803 52.853 52.037 0.022 0.000 0.786 150 A CB -0.486 18.515 19.000 0.002 0.000 0.804 150 A HN 0.406 nan 8.150 nan 0.000 0.479 151 G N -1.349 107.484 108.800 0.054 0.000 2.295 151 G HA2 -0.077 3.875 3.960 -0.014 0.000 0.287 151 G HA3 -0.077 3.875 3.960 -0.014 0.000 0.287 151 G C 0.973 175.896 174.900 0.039 0.000 1.055 151 G CA 0.761 45.895 45.100 0.057 0.000 0.922 151 G HN 1.328 nan 8.290 nan 0.000 0.503 152 A N -0.111 122.742 122.820 0.055 0.000 1.902 152 A HA 0.320 4.631 4.320 -0.014 0.000 0.217 152 A C 2.843 180.470 177.584 0.071 0.000 1.181 152 A CA 2.339 54.354 52.037 -0.037 0.000 0.623 152 A CB -0.730 18.113 19.000 -0.263 0.000 0.818 152 A HN 1.898 nan 8.150 nan 0.000 0.443 153 A N -0.566 122.433 122.820 0.299 0.000 2.024 153 A HA -0.189 4.123 4.320 -0.014 0.000 0.220 153 A C 1.977 179.513 177.584 -0.080 0.000 1.164 153 A CA 1.795 53.871 52.037 0.065 0.000 0.643 153 A CB -0.458 18.511 19.000 -0.053 0.000 0.806 153 A HN 0.688 nan 8.150 nan 0.000 0.451 154 E N -0.577 119.606 120.200 -0.029 0.000 2.028 154 E HA -0.189 4.153 4.350 -0.014 0.000 0.191 154 E C 2.338 178.899 176.600 -0.065 0.000 0.988 154 E CA 0.983 57.356 56.400 -0.045 0.000 0.799 154 E CB -0.136 29.552 29.700 -0.019 0.000 0.755 154 E HN 0.596 nan 8.360 nan 0.000 0.447 155 R N 0.412 120.866 120.500 -0.076 0.000 2.081 155 R HA -0.151 4.181 4.340 -0.014 0.000 0.235 155 R C 1.641 177.863 176.300 -0.131 0.000 1.131 155 R CA 1.917 57.968 56.100 -0.082 0.000 0.960 155 R CB -0.038 30.210 30.300 -0.087 0.000 0.856 155 R HN 0.175 nan 8.270 nan 0.000 0.436 156 D N -0.144 120.077 120.400 -0.297 0.000 2.178 156 D HA -0.181 4.451 4.640 -0.014 0.000 0.201 156 D C 1.854 178.022 176.300 -0.220 0.000 0.980 156 D CA 0.963 54.621 54.000 -0.570 0.000 0.842 156 D CB -0.228 39.797 40.800 -1.291 0.000 0.948 156 D HN 0.291 nan 8.370 nan 0.000 0.472 157 R N 0.850 121.256 120.500 -0.156 0.000 2.148 157 R HA -0.025 4.307 4.340 -0.014 0.000 0.227 157 R C 2.021 178.322 176.300 0.002 0.000 1.103 157 R CA 1.184 57.244 56.100 -0.066 0.000 0.983 157 R CB -0.051 30.196 30.300 -0.089 0.000 0.874 157 R HN 0.068 nan 8.270 nan 0.000 0.451 158 A N 0.066 122.893 122.820 0.013 0.000 1.972 158 A HA -0.200 4.111 4.320 -0.014 0.000 0.219 158 A C 1.923 179.569 177.584 0.104 0.000 1.169 158 A CA 1.206 53.269 52.037 0.044 0.000 0.635 158 A CB -0.719 18.305 19.000 0.040 0.000 0.810 158 A HN 0.633 nan 8.150 nan 0.000 0.446 159 Y N 0.540 120.868 120.300 0.046 0.000 2.153 159 Y HA -0.088 4.453 4.550 -0.014 0.000 0.289 159 Y C 1.905 177.889 175.900 0.139 0.000 1.127 159 Y CA 1.738 59.909 58.100 0.118 0.000 1.131 159 Y CB -0.388 38.198 38.460 0.210 0.000 0.995 159 Y HN 0.177 nan 8.280 nan 0.000 0.505 160 L N 0.194 121.477 121.223 0.100 0.000 2.079 160 L HA -0.215 4.116 4.340 -0.014 0.000 0.210 160 L C 2.090 178.916 176.870 -0.073 0.000 1.081 160 L CA 1.944 56.781 54.840 -0.005 0.000 0.752 160 L CB -0.510 41.643 42.059 0.157 0.000 0.896 160 L HN 0.366 nan 8.230 nan 0.000 0.433 161 E N -0.708 119.469 120.200 -0.039 0.000 2.340 161 E HA 0.017 4.359 4.350 -0.014 0.000 0.194 161 E C 1.861 178.437 176.600 -0.040 0.000 0.996 161 E CA 0.490 56.869 56.400 -0.035 0.000 0.869 161 E CB 0.187 29.874 29.700 -0.021 0.000 0.835 161 E HN 0.505 nan 8.360 nan 0.000 0.493 162 G N 1.607 110.381 108.800 -0.043 0.000 2.549 162 G HA2 -0.133 3.819 3.960 -0.014 0.000 0.219 162 G HA3 -0.133 3.819 3.960 -0.014 0.000 0.219 162 G C 1.134 176.024 174.900 -0.016 0.000 1.677 162 G CA -0.038 45.054 45.100 -0.013 0.000 0.929 162 G HN 0.026 nan 8.290 nan 0.000 0.549 163 E N -0.537 119.668 120.200 0.009 0.000 2.085 163 E HA -0.173 4.168 4.350 -0.014 0.000 0.194 163 E C 2.434 179.061 176.600 0.045 0.000 0.994 163 E CA 1.040 57.526 56.400 0.144 0.000 0.801 163 E CB -0.345 29.474 29.700 0.199 0.000 0.743 163 E HN 0.324 nan 8.360 nan 0.000 0.453 164 c N 0.570 118.928 118.600 -0.402 0.000 2.386 164 c HA -0.181 4.380 4.570 -0.014 0.000 0.279 164 c C 2.712 176.805 174.090 0.005 0.000 1.208 164 c CA 1.067 57.242 56.329 -0.256 0.000 1.747 164 c CB -0.869 41.400 42.510 -0.401 0.000 2.046 164 c HN 0.253 nan 8.230 nan 0.000 0.453 165 V N 1.606 121.501 119.914 -0.032 0.000 2.231 165 V HA -0.216 3.896 4.120 -0.014 0.000 0.248 165 V C 2.665 178.750 176.094 -0.014 0.000 1.054 165 V CA 2.474 64.773 62.300 -0.001 0.000 1.015 165 V CB -0.836 30.975 31.823 -0.020 0.000 0.638 165 V HN 0.570 nan 8.190 nan 0.000 0.444 166 E N -0.961 119.218 120.200 -0.035 0.000 2.038 166 E HA -0.266 4.076 4.350 -0.014 0.000 0.195 166 E C 1.976 178.433 176.600 -0.238 0.000 1.000 166 E CA 1.864 58.183 56.400 -0.135 0.000 0.803 166 E CB -0.467 29.137 29.700 -0.160 0.000 0.750 166 E HN 0.800 nan 8.360 nan 0.000 0.448 167 W N 0.942 122.129 121.300 -0.188 0.000 2.425 167 W HA -0.081 4.570 4.660 -0.014 0.000 0.277 167 W C 2.222 178.396 176.519 -0.575 0.000 1.231 167 W CA 0.272 57.373 57.345 -0.407 0.000 1.248 167 W CB -0.503 28.766 29.460 -0.318 0.000 1.117 167 W HN 0.105 nan 8.180 nan 0.000 0.568 168 L N 1.978 123.180 121.223 -0.035 0.000 2.017 168 L HA -0.174 4.158 4.340 -0.014 0.000 0.208 168 L C 2.614 179.450 176.870 -0.056 0.000 1.073 168 L CA 2.233 57.099 54.840 0.044 0.000 0.745 168 L CB -1.045 41.087 42.059 0.120 0.000 0.894 168 L HN 0.140 nan 8.230 nan 0.000 0.432 169 R N -0.699 119.739 120.500 -0.102 0.000 2.092 169 R HA -0.172 4.160 4.340 -0.014 0.000 0.231 169 R C 2.400 178.604 176.300 -0.160 0.000 1.119 169 R CA 1.411 57.441 56.100 -0.117 0.000 0.970 169 R CB -0.865 29.372 30.300 -0.106 0.000 0.864 169 R HN 0.364 nan 8.270 nan 0.000 0.440 170 R N 0.172 120.529 120.500 -0.238 0.000 2.080 170 R HA -0.181 4.151 4.340 -0.014 0.000 0.236 170 R C 1.695 177.945 176.300 -0.083 0.000 1.137 170 R CA 1.820 57.783 56.100 -0.227 0.000 0.943 170 R CB -0.404 29.660 30.300 -0.394 0.000 0.846 170 R HN 0.276 nan 8.270 nan 0.000 0.431 171 Y N 1.129 121.408 120.300 -0.035 0.000 2.128 171 Y HA -0.189 4.353 4.550 -0.013 0.000 0.284 171 Y C 2.326 177.910 175.900 -0.526 0.000 1.154 171 Y CA 1.027 59.018 58.100 -0.182 0.000 1.149 171 Y CB -0.899 37.488 38.460 -0.121 0.000 0.976 171 Y HN 0.055 nan 8.280 nan 0.000 0.505 172 L N -0.425 120.662 121.223 -0.227 0.000 2.187 172 L HA -0.247 4.084 4.340 -0.014 0.000 0.213 172 L C 2.423 179.110 176.870 -0.304 0.000 1.100 172 L CA 1.496 56.130 54.840 -0.344 0.000 0.765 172 L CB -0.424 41.458 42.059 -0.296 0.000 0.904 172 L HN 0.109 nan 8.230 nan 0.000 0.437 173 K N 0.388 120.662 120.400 -0.210 0.000 2.005 173 K HA -0.063 4.249 4.320 -0.014 0.000 0.206 173 K C 1.867 178.379 176.600 -0.147 0.000 1.044 173 K CA 1.222 57.417 56.287 -0.152 0.000 0.942 173 K CB -0.185 32.251 32.500 -0.107 0.000 0.727 173 K HN 0.101 nan 8.250 nan 0.000 0.439 174 N N -0.086 118.552 118.700 -0.103 0.000 2.205 174 N HA -0.103 4.628 4.740 -0.014 0.000 0.186 174 N C 1.127 176.568 175.510 -0.115 0.000 1.015 174 N CA 1.544 54.586 53.050 -0.014 0.000 0.862 174 N CB -0.266 38.327 38.487 0.177 0.000 0.986 174 N HN 0.391 nan 8.380 nan 0.000 0.429 175 G N 0.516 109.008 108.800 -0.514 0.000 3.690 175 G HA2 -0.028 3.924 3.960 -0.014 0.000 0.283 175 G HA3 -0.028 3.924 3.960 -0.014 0.000 0.283 175 G C 1.052 175.631 174.900 -0.536 0.000 1.057 175 G CA -0.265 44.332 45.100 -0.837 0.000 0.821 175 G HN 0.272 nan 8.290 nan 0.000 0.526 176 N N 1.922 120.433 118.700 -0.315 0.000 2.137 176 N HA -0.171 4.560 4.740 -0.014 0.000 0.190 176 N C 2.125 177.561 175.510 -0.124 0.000 1.017 176 N CA 1.615 54.544 53.050 -0.202 0.000 0.859 176 N CB -0.704 37.703 38.487 -0.133 0.000 1.002 176 N HN 0.201 nan 8.380 nan 0.000 0.428 177 A N 0.015 122.778 122.820 -0.095 0.000 1.948 177 A HA -0.176 4.136 4.320 -0.014 0.000 0.220 177 A C 2.363 179.920 177.584 -0.045 0.000 1.177 177 A CA 2.785 54.795 52.037 -0.045 0.000 0.636 177 A CB -1.105 17.886 19.000 -0.016 0.000 0.815 177 A HN 0.695 nan 8.150 nan 0.000 0.449 178 T N -3.251 111.261 114.554 -0.071 0.000 3.056 178 T HA 0.226 4.568 4.350 -0.014 0.000 0.241 178 T C 1.825 176.476 174.700 -0.081 0.000 1.006 178 T CA 0.627 62.678 62.100 -0.082 0.000 1.115 178 T CB -0.485 68.382 68.868 -0.001 0.000 0.939 178 T HN 0.205 nan 8.240 nan 0.000 0.462 179 L N 0.076 121.248 121.223 -0.084 0.000 2.083 179 L HA 0.099 4.430 4.340 -0.014 0.000 0.209 179 L C 1.856 178.812 176.870 0.143 0.000 1.083 179 L CA 0.789 55.640 54.840 0.019 0.000 0.752 179 L CB -0.362 41.551 42.059 -0.243 0.000 0.899 179 L HN 0.224 nan 8.230 nan 0.000 0.433 180 L N -0.591 120.660 121.223 0.047 0.000 2.640 180 L HA 0.152 4.484 4.340 -0.014 0.000 0.230 180 L C 1.240 178.208 176.870 0.164 0.000 1.123 180 L CA 0.370 55.265 54.840 0.092 0.000 0.900 180 L CB -0.703 41.349 42.059 -0.013 0.000 1.146 180 L HN 0.200 nan 8.230 nan 0.000 0.484 181 R N 0.476 121.091 120.500 0.191 0.000 2.827 181 R HA 0.234 4.566 4.340 -0.014 0.000 0.269 181 R C -0.258 176.251 176.300 0.350 0.000 1.048 181 R CA 0.605 56.813 56.100 0.180 0.000 1.173 181 R CB 0.430 30.762 30.300 0.052 0.000 1.070 181 R HN 0.198 nan 8.270 nan 0.000 0.498 182 T N 0.023 114.747 114.554 0.283 0.000 3.031 182 T HA 0.265 4.606 4.350 -0.014 0.000 0.305 182 T C -1.495 173.389 174.700 0.307 0.000 0.985 182 T CA -1.077 61.230 62.100 0.346 0.000 1.008 182 T CB 1.413 70.416 68.868 0.226 0.000 1.005 182 T HN 0.588 nan 8.240 nan 0.000 0.444 183 D N 5.495 126.126 120.400 0.384 0.000 2.381 183 D HA 0.411 5.043 4.640 -0.014 0.000 0.235 183 D C -2.529 173.903 176.300 0.220 0.000 1.068 183 D CA -1.537 52.617 54.000 0.257 0.000 0.832 183 D CB 2.136 43.067 40.800 0.218 0.000 1.101 183 D HN 0.341 nan 8.370 nan 0.000 0.515 184 P HA 0.133 nan 4.420 nan 0.000 0.269 184 P C -2.463 174.843 177.300 0.010 0.000 1.215 184 P CA -0.992 62.144 63.100 0.059 0.000 0.780 184 P CB 0.073 31.819 31.700 0.077 0.000 0.898 185 P HA 0.221 nan 4.420 nan 0.000 0.285 185 P C -0.909 176.431 177.300 0.067 0.000 1.259 185 P CA -0.283 62.834 63.100 0.029 0.000 0.794 185 P CB 0.956 32.517 31.700 -0.231 0.000 0.940 186 K N 2.093 122.577 120.400 0.141 0.000 2.262 186 K HA 0.602 4.914 4.320 -0.014 0.000 0.282 186 K C 0.071 176.788 176.600 0.195 0.000 1.066 186 K CA -0.415 55.951 56.287 0.131 0.000 0.901 186 K CB 1.209 33.780 32.500 0.118 0.000 1.089 186 K HN 0.511 nan 8.250 nan 0.000 0.476 187 A N 3.121 126.042 122.820 0.169 0.000 2.346 187 A HA 0.723 5.035 4.320 -0.014 0.000 0.313 187 A C -0.928 176.843 177.584 0.311 0.000 1.140 187 A CA -0.537 51.630 52.037 0.217 0.000 0.826 187 A CB 0.960 20.009 19.000 0.083 0.000 1.332 187 A HN 0.955 nan 8.150 nan 0.000 0.457 188 H N -2.117 117.059 119.070 0.176 0.000 2.969 188 H HA 0.537 5.089 4.556 -0.008 0.000 0.304 188 H C -2.186 173.320 175.328 0.297 0.000 1.400 188 H CA -0.130 56.029 56.048 0.186 0.000 1.182 188 H CB 0.503 30.349 29.762 0.141 0.000 1.865 188 H HN 1.418 nan 8.280 nan 0.000 0.512 189 V N 0.977 121.078 119.914 0.311 0.000 2.656 189 V HA 0.698 4.810 4.120 -0.014 0.000 0.307 189 V C -0.189 176.191 176.094 0.477 0.000 1.051 189 V CA 0.386 62.899 62.300 0.355 0.000 0.893 189 V CB 1.556 33.637 31.823 0.431 0.000 0.999 189 V HN 1.245 nan 8.190 nan 0.000 0.426 190 T N 2.515 117.258 114.554 0.316 0.000 2.944 190 T HA 0.663 5.004 4.350 -0.014 0.000 0.284 190 T C -0.637 173.854 174.700 -0.349 0.000 1.010 190 T CA -0.373 61.786 62.100 0.098 0.000 1.025 190 T CB 1.399 70.307 68.868 0.066 0.000 1.079 190 T HN 1.100 nan 8.240 nan 0.000 0.516 191 H N -0.494 118.048 119.070 -0.880 0.000 2.600 191 H HA 0.560 5.108 4.556 -0.014 0.000 0.357 191 H C -1.401 173.388 175.328 -0.898 0.000 1.106 191 H CA -0.620 54.765 56.048 -1.104 0.000 1.193 191 H CB 1.183 29.799 29.762 -1.910 0.000 1.594 191 H HN 0.886 nan 8.280 nan 0.000 0.526 192 H N 3.010 121.712 119.070 -0.613 0.000 3.017 192 H HA 0.250 4.798 4.556 -0.014 0.000 0.340 192 H C -0.680 174.418 175.328 -0.383 0.000 1.014 192 H CA -0.912 54.935 56.048 -0.334 0.000 1.341 192 H CB 1.416 31.035 29.762 -0.238 0.000 1.739 192 H HN 0.366 nan 8.280 nan 0.000 0.506 193 R N 3.551 123.999 120.500 -0.086 0.000 2.267 193 R HA 0.282 4.613 4.340 -0.014 0.000 0.319 193 R C -0.405 175.855 176.300 -0.067 0.000 1.067 193 R CA -0.464 55.581 56.100 -0.091 0.000 0.936 193 R CB 0.433 30.735 30.300 0.004 0.000 1.006 193 R HN 0.686 nan 8.270 nan 0.000 0.452 194 R N 4.486 124.929 120.500 -0.094 0.000 2.541 194 R HA 0.250 4.582 4.340 -0.014 0.000 0.263 194 R C -1.785 174.481 176.300 -0.056 0.000 1.112 194 R CA -1.831 54.221 56.100 -0.080 0.000 1.170 194 R CB 0.247 30.488 30.300 -0.098 0.000 1.167 194 R HN 0.413 nan 8.270 nan 0.000 0.582 195 P HA 0.009 nan 4.420 nan 0.000 0.230 195 P C -0.047 177.233 177.300 -0.034 0.000 1.168 195 P CA 0.755 63.834 63.100 -0.036 0.000 0.793 195 P CB 0.333 32.012 31.700 -0.034 0.000 0.851 196 E N -0.486 119.689 120.200 -0.041 0.000 2.515 196 E HA 0.144 4.486 4.350 -0.014 0.000 0.201 196 E C 1.346 177.924 176.600 -0.037 0.000 1.071 196 E CA 0.794 57.171 56.400 -0.038 0.000 0.880 196 E CB -1.233 28.440 29.700 -0.045 0.000 0.828 196 E HN 0.157 nan 8.360 nan 0.000 0.540 197 G N 1.191 109.968 108.800 -0.038 0.000 2.149 197 G HA2 -0.253 3.699 3.960 -0.014 0.000 0.235 197 G HA3 -0.253 3.699 3.960 -0.014 0.000 0.235 197 G C -0.422 174.452 174.900 -0.042 0.000 1.018 197 G CA 0.387 45.468 45.100 -0.032 0.000 0.728 197 G HN 0.450 nan 8.290 nan 0.000 0.508 198 D N -1.537 118.823 120.400 -0.068 0.000 2.758 198 D HA 0.755 5.387 4.640 -0.014 0.000 0.262 198 D C -0.196 176.016 176.300 -0.147 0.000 1.113 198 D CA -0.873 53.069 54.000 -0.097 0.000 1.114 198 D CB 1.206 41.940 40.800 -0.110 0.000 1.363 198 D HN 0.444 nan 8.370 nan 0.000 0.617 199 V N -0.226 119.556 119.914 -0.221 0.000 2.709 199 V HA 0.632 4.744 4.120 -0.014 0.000 0.308 199 V C -0.492 175.356 176.094 -0.410 0.000 1.062 199 V CA -0.822 61.265 62.300 -0.356 0.000 0.901 199 V CB 1.770 33.316 31.823 -0.461 0.000 1.003 199 V HN 0.861 nan 8.190 nan 0.000 0.425 200 T N 3.071 117.379 114.554 -0.409 0.000 2.771 200 T HA 0.776 5.118 4.350 -0.014 0.000 0.281 200 T C -0.742 173.674 174.700 -0.473 0.000 0.982 200 T CA -0.551 61.322 62.100 -0.379 0.000 0.978 200 T CB 0.962 69.692 68.868 -0.229 0.000 0.930 200 T HN 0.373 nan 8.240 nan 0.000 0.447 201 L N 3.243 124.144 121.223 -0.535 0.000 2.305 201 L HA 0.596 4.928 4.340 -0.014 0.000 0.284 201 L C 0.304 177.042 176.870 -0.220 0.000 1.013 201 L CA -0.920 53.643 54.840 -0.462 0.000 0.819 201 L CB 1.695 43.343 42.059 -0.684 0.000 1.227 201 L HN 0.652 nan 8.230 nan 0.000 0.417 202 R N 2.809 123.306 120.500 -0.005 0.000 2.393 202 R HA 0.431 4.762 4.340 -0.014 0.000 0.315 202 R C -1.234 175.196 176.300 0.216 0.000 0.952 202 R CA -0.400 55.729 56.100 0.049 0.000 0.842 202 R CB 1.581 31.689 30.300 -0.320 0.000 1.163 202 R HN 0.681 nan 8.270 nan 0.000 0.450 203 c N 6.905 125.681 118.600 0.293 0.000 2.265 203 c HA 0.522 5.083 4.570 -0.014 0.000 0.332 203 c C -0.898 173.172 174.090 -0.034 0.000 1.248 203 c CA -0.659 55.721 56.329 0.086 0.000 1.727 203 c CB -0.797 41.588 42.510 -0.209 0.000 2.348 203 c HN 0.865 nan 8.230 nan 0.000 0.519 204 W N 4.224 125.450 121.300 -0.124 0.000 2.438 204 W HA 0.603 5.259 4.660 -0.006 0.000 0.324 204 W C 0.061 176.594 176.519 0.024 0.000 1.119 204 W CA -0.437 56.884 57.345 -0.040 0.000 1.221 204 W CB 1.149 30.468 29.460 -0.235 0.000 1.253 204 W HN 0.864 nan 8.180 nan 0.000 0.555 205 A N 4.096 127.151 122.820 0.390 0.000 2.332 205 A HA 0.840 5.151 4.320 -0.014 0.000 0.300 205 A C -1.292 176.618 177.584 0.543 0.000 1.153 205 A CA -0.565 51.661 52.037 0.315 0.000 0.764 205 A CB 0.463 19.510 19.000 0.079 0.000 1.174 205 A HN 0.680 nan 8.150 nan 0.000 0.467 206 L N 1.097 122.603 121.223 0.472 0.000 2.286 206 L HA 0.745 5.077 4.340 -0.014 0.000 0.265 206 L C 1.423 178.485 176.870 0.321 0.000 1.012 206 L CA -0.478 54.602 54.840 0.399 0.000 0.818 206 L CB 1.397 43.633 42.059 0.295 0.000 1.337 206 L HN 1.076 nan 8.230 nan 0.000 0.438 207 G N 1.039 109.917 108.800 0.129 0.000 2.473 207 G HA2 -0.305 3.647 3.960 -0.014 0.000 0.307 207 G HA3 -0.305 3.647 3.960 -0.014 0.000 0.307 207 G C -0.179 174.777 174.900 0.093 0.000 0.937 207 G CA 0.958 46.085 45.100 0.044 0.000 0.947 207 G HN 0.475 nan 8.290 nan 0.000 0.513 208 F N -1.985 118.025 119.950 0.101 0.000 2.408 208 F HA 0.866 5.383 4.527 -0.015 0.000 0.325 208 F C -0.184 175.810 175.800 0.322 0.000 1.082 208 F CA -2.668 55.362 58.000 0.051 0.000 1.032 208 F CB 1.238 40.084 39.000 -0.258 0.000 1.259 208 F HN 0.152 nan 8.300 nan 0.000 0.503 209 Y N 1.863 122.420 120.300 0.428 0.000 2.521 209 Y HA 0.428 4.970 4.550 -0.014 0.000 0.328 209 Y C -2.937 173.286 175.900 0.539 0.000 1.151 209 Y CA -2.192 56.199 58.100 0.485 0.000 1.054 209 Y CB 2.140 40.772 38.460 0.288 0.000 1.338 209 Y HN 0.541 nan 8.280 nan 0.000 0.453 210 P HA 0.162 nan 4.420 nan 0.000 0.293 210 P C 0.018 177.311 177.300 -0.010 0.000 1.298 210 P CA 0.743 63.454 63.100 -0.648 0.000 0.757 210 P CB 0.755 32.101 31.700 -0.589 0.000 1.262 211 A N -0.701 121.895 122.820 -0.375 0.000 1.877 211 A HA -0.119 4.192 4.320 -0.014 0.000 0.216 211 A C 0.841 178.419 177.584 -0.010 0.000 1.186 211 A CA 1.308 53.045 52.037 -0.500 0.000 0.620 211 A CB -1.497 16.939 19.000 -0.940 0.000 0.822 211 A HN 0.506 nan 8.150 nan 0.000 0.443 212 D N -0.282 120.068 120.400 -0.084 0.000 2.586 212 D HA 0.260 4.892 4.640 -0.014 0.000 0.234 212 D C -0.364 175.941 176.300 0.009 0.000 1.132 212 D CA 1.157 55.120 54.000 -0.061 0.000 0.860 212 D CB 0.584 41.309 40.800 -0.125 0.000 1.159 212 D HN 0.426 nan 8.370 nan 0.000 0.490 213 I N 0.460 121.014 120.570 -0.026 0.000 2.882 213 I HA 0.112 4.273 4.170 -0.014 0.000 0.298 213 I C -1.348 174.715 176.117 -0.090 0.000 1.462 213 I CA -0.374 60.872 61.300 -0.091 0.000 1.000 213 I CB 2.309 40.107 38.000 -0.336 0.000 1.340 213 I HN 0.082 nan 8.210 nan 0.000 0.462 214 T N 6.709 121.204 114.554 -0.098 0.000 2.833 214 T HA 0.522 4.864 4.350 -0.014 0.000 0.297 214 T C -0.807 173.854 174.700 -0.066 0.000 1.015 214 T CA -0.299 61.773 62.100 -0.046 0.000 0.963 214 T CB 0.857 69.737 68.868 0.019 0.000 0.955 214 T HN 0.284 nan 8.240 nan 0.000 0.449 215 L N 3.222 124.411 121.223 -0.055 0.000 2.325 215 L HA 0.664 4.995 4.340 -0.014 0.000 0.281 215 L C -0.110 176.744 176.870 -0.028 0.000 1.004 215 L CA -0.304 54.489 54.840 -0.078 0.000 0.823 215 L CB 1.746 43.755 42.059 -0.084 0.000 1.236 215 L HN 0.602 nan 8.230 nan 0.000 0.415 216 T N 1.252 115.785 114.554 -0.036 0.000 2.900 216 T HA 0.428 4.769 4.350 -0.014 0.000 0.303 216 T C -1.616 173.038 174.700 -0.077 0.000 1.142 216 T CA -0.451 61.660 62.100 0.017 0.000 1.007 216 T CB 1.434 70.348 68.868 0.078 0.000 1.156 216 T HN 0.338 nan 8.240 nan 0.000 0.490 217 W N 1.781 123.129 121.300 0.081 0.000 2.573 217 W HA 0.639 5.291 4.660 -0.014 0.000 0.326 217 W C 0.107 176.685 176.519 0.098 0.000 1.049 217 W CA -0.457 56.949 57.345 0.102 0.000 1.220 217 W CB 1.376 30.888 29.460 0.088 0.000 1.373 217 W HN 0.405 nan 8.180 nan 0.000 0.507 218 Q N 2.600 122.640 119.800 0.400 0.000 2.372 218 Q HA 0.635 4.966 4.340 -0.014 0.000 0.273 218 Q C -1.733 174.415 176.000 0.246 0.000 1.078 218 Q CA -1.347 54.598 55.803 0.236 0.000 0.806 218 Q CB 2.982 31.783 28.738 0.105 0.000 1.332 218 Q HN 0.361 nan 8.270 nan 0.000 0.435 219 L N 2.300 123.600 121.223 0.127 0.000 2.438 219 L HA 0.416 4.748 4.340 -0.014 0.000 0.270 219 L C -0.983 175.866 176.870 -0.035 0.000 0.972 219 L CA 0.287 55.111 54.840 -0.027 0.000 0.831 219 L CB 1.373 43.380 42.059 -0.087 0.000 1.273 219 L HN 0.828 nan 8.230 nan 0.000 0.405 220 N N 4.014 122.678 118.700 -0.061 0.000 2.738 220 N HA -0.194 4.538 4.740 -0.014 0.000 0.249 220 N C 0.800 176.301 175.510 -0.014 0.000 1.047 220 N CA 0.577 53.604 53.050 -0.038 0.000 0.707 220 N CB -0.962 37.499 38.487 -0.042 0.000 0.937 220 N HN 1.328 nan 8.380 nan 0.000 0.545 221 G N -0.129 108.669 108.800 -0.003 0.000 2.283 221 G HA2 -0.330 3.622 3.960 -0.014 0.000 0.280 221 G HA3 -0.330 3.622 3.960 -0.014 0.000 0.280 221 G C -0.189 174.707 174.900 -0.008 0.000 1.029 221 G CA 1.104 46.201 45.100 -0.004 0.000 0.840 221 G HN 0.674 nan 8.290 nan 0.000 0.505 222 E N -0.550 119.654 120.200 0.006 0.000 2.293 222 E HA 0.539 4.881 4.350 -0.014 0.000 0.270 222 E C -0.233 176.385 176.600 0.031 0.000 0.879 222 E CA -0.877 55.528 56.400 0.009 0.000 0.756 222 E CB 0.981 30.689 29.700 0.013 0.000 1.208 222 E HN 0.233 nan 8.360 nan 0.000 0.428 223 E N 3.560 123.770 120.200 0.016 0.000 2.257 223 E HA 0.091 4.432 4.350 -0.014 0.000 0.278 223 E C -0.367 176.273 176.600 0.067 0.000 1.049 223 E CA -0.454 55.967 56.400 0.036 0.000 0.876 223 E CB 0.510 30.211 29.700 0.000 0.000 1.035 223 E HN 0.369 nan 8.360 nan 0.000 0.419 224 L N 5.481 126.774 121.223 0.118 0.000 2.672 224 L HA 0.005 4.336 4.340 -0.014 0.000 0.238 224 L C 1.779 178.702 176.870 0.089 0.000 1.392 224 L CA 0.649 55.557 54.840 0.113 0.000 1.238 224 L CB -1.085 41.070 42.059 0.160 0.000 1.548 224 L HN 0.612 nan 8.230 nan 0.000 0.423 225 T N -0.415 114.175 114.554 0.060 0.000 2.803 225 T HA -0.191 4.151 4.350 -0.014 0.000 0.269 225 T C 1.555 176.275 174.700 0.033 0.000 1.052 225 T CA 1.690 63.816 62.100 0.044 0.000 1.136 225 T CB 0.229 69.113 68.868 0.026 0.000 0.864 225 T HN 0.588 nan 8.240 nan 0.000 0.467 226 Q N -0.121 119.697 119.800 0.029 0.000 2.402 226 Q HA 0.161 4.493 4.340 -0.014 0.000 0.206 226 Q C 1.668 177.676 176.000 0.013 0.000 0.919 226 Q CA 0.584 56.397 55.803 0.018 0.000 0.923 226 Q CB -0.029 28.717 28.738 0.013 0.000 1.048 226 Q HN 0.651 nan 8.270 nan 0.000 0.515 227 E N 0.363 120.574 120.200 0.018 0.000 2.447 227 E HA 0.163 4.505 4.350 -0.014 0.000 0.195 227 E C 0.228 176.823 176.600 -0.009 0.000 1.028 227 E CA -0.136 56.261 56.400 -0.005 0.000 0.876 227 E CB 0.324 30.015 29.700 -0.015 0.000 0.885 227 E HN 0.272 nan 8.360 nan 0.000 0.500 228 M N 1.266 120.885 119.600 0.031 0.000 2.242 228 M HA 0.140 4.612 4.480 -0.014 0.000 0.344 228 M C -0.226 176.101 176.300 0.046 0.000 1.140 228 M CA 0.618 55.956 55.300 0.062 0.000 1.160 228 M CB 0.929 33.604 32.600 0.126 0.000 1.491 228 M HN -0.147 nan 8.290 nan 0.000 0.459 229 E N 3.068 123.317 120.200 0.081 0.000 2.199 229 E HA 0.617 4.959 4.350 -0.014 0.000 0.265 229 E C -1.351 175.257 176.600 0.013 0.000 0.882 229 E CA -0.456 55.985 56.400 0.069 0.000 0.759 229 E CB 2.048 31.839 29.700 0.152 0.000 1.148 229 E HN 0.479 nan 8.360 nan 0.000 0.412 230 L N 1.245 122.345 121.223 -0.205 0.000 2.183 230 L HA 0.698 5.030 4.340 -0.014 0.000 0.253 230 L C -0.822 175.617 176.870 -0.717 0.000 1.048 230 L CA -1.265 53.290 54.840 -0.475 0.000 0.890 230 L CB 1.785 43.693 42.059 -0.251 0.000 1.476 230 L HN 0.348 nan 8.230 nan 0.000 0.455 231 V N -2.794 116.651 119.914 -0.782 0.000 2.777 231 V HA 0.470 4.582 4.120 -0.014 0.000 0.306 231 V C -0.682 175.196 176.094 -0.361 0.000 1.112 231 V CA -0.854 61.082 62.300 -0.606 0.000 0.917 231 V CB 1.504 32.825 31.823 -0.837 0.000 1.018 231 V HN 0.720 nan 8.190 nan 0.000 0.426 232 E N 1.872 121.948 120.200 -0.207 0.000 2.467 232 E HA 0.118 4.460 4.350 -0.014 0.000 0.264 232 E C 0.120 176.676 176.600 -0.072 0.000 1.020 232 E CA 0.264 56.593 56.400 -0.118 0.000 0.945 232 E CB 0.412 30.065 29.700 -0.078 0.000 0.942 232 E HN 0.823 nan 8.360 nan 0.000 0.449 233 T N 3.567 118.109 114.554 -0.019 0.000 2.822 233 T HA -0.019 4.323 4.350 -0.014 0.000 0.288 233 T C 0.193 174.955 174.700 0.105 0.000 0.991 233 T CA 0.446 62.587 62.100 0.070 0.000 1.176 233 T CB 0.021 68.921 68.868 0.053 0.000 0.951 233 T HN 0.255 nan 8.240 nan 0.000 0.526 234 R N 4.702 125.294 120.500 0.152 0.000 2.474 234 R HA 0.495 4.826 4.340 -0.014 0.000 0.295 234 R C -2.270 174.157 176.300 0.211 0.000 0.980 234 R CA -1.950 54.242 56.100 0.153 0.000 0.934 234 R CB 0.854 31.223 30.300 0.115 0.000 1.101 234 R HN 0.406 nan 8.270 nan 0.000 0.469 235 P HA 0.409 nan 4.420 nan 0.000 0.281 235 P C -1.329 175.898 177.300 -0.123 0.000 1.281 235 P CA -0.556 62.516 63.100 -0.046 0.000 0.811 235 P CB 1.507 33.223 31.700 0.027 0.000 1.154 236 A N -0.619 122.056 122.820 -0.243 0.000 2.539 236 A HA 0.596 4.908 4.320 -0.014 0.000 0.296 236 A C 1.177 178.666 177.584 -0.159 0.000 1.073 236 A CA -0.121 51.819 52.037 -0.162 0.000 0.700 236 A CB 0.750 19.651 19.000 -0.165 0.000 1.296 236 A HN 0.510 nan 8.150 nan 0.000 0.405 237 G N 0.594 109.332 108.800 -0.103 0.000 2.503 237 G HA2 -0.258 3.694 3.960 -0.014 0.000 0.221 237 G HA3 -0.258 3.694 3.960 -0.014 0.000 0.221 237 G C 0.719 175.556 174.900 -0.106 0.000 1.131 237 G CA 1.685 46.731 45.100 -0.091 0.000 0.756 237 G HN 0.966 nan 8.290 nan 0.000 0.572 238 D N -0.315 120.014 120.400 -0.118 0.000 2.352 238 D HA 0.219 4.851 4.640 -0.014 0.000 0.232 238 D C 1.739 177.941 176.300 -0.163 0.000 1.055 238 D CA 0.854 54.782 54.000 -0.120 0.000 0.891 238 D CB -0.593 40.146 40.800 -0.101 0.000 0.897 238 D HN 0.579 nan 8.370 nan 0.000 0.529 239 G N -0.158 108.514 108.800 -0.213 0.000 2.225 239 G HA2 -0.301 3.650 3.960 -0.014 0.000 0.254 239 G HA3 -0.301 3.650 3.960 -0.014 0.000 0.254 239 G C 0.605 175.254 174.900 -0.419 0.000 0.988 239 G CA 0.694 45.638 45.100 -0.261 0.000 0.625 239 G HN 0.822 nan 8.290 nan 0.000 0.527 240 T N -1.266 113.050 114.554 -0.396 0.000 2.788 240 T HA 0.732 5.074 4.350 -0.014 0.000 0.280 240 T C 0.062 174.271 174.700 -0.819 0.000 0.984 240 T CA -0.279 61.589 62.100 -0.386 0.000 0.972 240 T CB 1.618 70.379 68.868 -0.179 0.000 1.039 240 T HN 0.468 nan 8.240 nan 0.000 0.530 241 F N 0.054 119.758 119.950 -0.410 0.000 2.640 241 F HA 0.641 5.161 4.527 -0.013 0.000 0.324 241 F C 0.178 175.490 175.800 -0.814 0.000 1.077 241 F CA -0.980 56.675 58.000 -0.574 0.000 0.965 241 F CB 2.313 40.926 39.000 -0.645 0.000 1.351 241 F HN 0.913 nan 8.300 nan 0.000 0.487 242 Q N 0.725 120.454 119.800 -0.119 0.000 2.626 242 Q HA 0.758 5.090 4.340 -0.014 0.000 0.300 242 Q C -1.778 174.452 176.000 0.384 0.000 0.988 242 Q CA -1.166 54.768 55.803 0.220 0.000 0.761 242 Q CB 3.589 32.491 28.738 0.273 0.000 1.494 242 Q HN 0.625 nan 8.270 nan 0.000 0.439 243 K N 0.144 120.811 120.400 0.446 0.000 2.736 243 K HA 0.369 4.680 4.320 -0.014 0.000 0.290 243 K C -2.084 174.609 176.600 0.155 0.000 1.033 243 K CA -0.521 55.895 56.287 0.215 0.000 0.852 243 K CB 1.513 34.124 32.500 0.186 0.000 1.494 243 K HN 0.875 nan 8.250 nan 0.000 0.378 244 W N 0.745 121.929 121.300 -0.194 0.000 3.167 244 W HA 0.798 5.450 4.660 -0.014 0.000 0.324 244 W C -2.031 174.354 176.519 -0.224 0.000 1.230 244 W CA -0.939 56.164 57.345 -0.403 0.000 1.184 244 W CB 1.432 30.227 29.460 -1.109 0.000 1.414 244 W HN 0.707 nan 8.180 nan 0.000 0.551 245 A N 2.426 125.468 122.820 0.370 0.000 2.393 245 A HA 0.769 5.081 4.320 -0.014 0.000 0.306 245 A C -0.682 177.317 177.584 0.691 0.000 1.050 245 A CA -0.410 51.876 52.037 0.414 0.000 0.724 245 A CB 1.683 20.830 19.000 0.244 0.000 1.248 245 A HN 0.951 nan 8.150 nan 0.000 0.424 246 S N 0.453 116.486 115.700 0.555 0.000 2.632 246 S HA 0.878 5.340 4.470 -0.014 0.000 0.289 246 S C -0.991 173.525 174.600 -0.140 0.000 1.115 246 S CA -0.596 57.721 58.200 0.196 0.000 0.889 246 S CB 1.577 64.795 63.200 0.029 0.000 1.116 246 S HN 2.044 nan 8.310 nan 0.000 0.486 247 V N 0.695 120.279 119.914 -0.549 0.000 3.087 247 V HA 0.683 4.794 4.120 -0.014 0.000 0.306 247 V C -1.514 174.247 176.094 -0.554 0.000 1.187 247 V CA -0.644 61.332 62.300 -0.540 0.000 0.999 247 V CB 2.182 33.562 31.823 -0.739 0.000 1.049 247 V HN 0.988 nan 8.190 nan 0.000 0.431 248 V N 5.755 125.428 119.914 -0.402 0.000 2.427 248 V HA 0.659 4.771 4.120 -0.014 0.000 0.286 248 V C -0.026 175.814 176.094 -0.424 0.000 1.034 248 V CA 0.068 62.150 62.300 -0.364 0.000 0.893 248 V CB 1.553 33.241 31.823 -0.224 0.000 0.982 248 V HN 0.958 nan 8.190 nan 0.000 0.452 249 V N 3.711 123.346 119.914 -0.464 0.000 3.074 249 V HA 0.783 4.894 4.120 -0.014 0.000 0.314 249 V C -2.865 173.110 176.094 -0.199 0.000 1.117 249 V CA -2.892 59.141 62.300 -0.445 0.000 1.014 249 V CB 2.004 33.353 31.823 -0.790 0.000 1.057 249 V HN 0.651 nan 8.190 nan 0.000 0.438 250 P HA 0.269 nan 4.420 nan 0.000 0.274 250 P C -0.534 176.774 177.300 0.012 0.000 1.231 250 P CA -0.425 62.671 63.100 -0.006 0.000 0.790 250 P CB 0.298 32.026 31.700 0.047 0.000 0.951 251 L N 2.011 123.241 121.223 0.011 0.000 2.514 251 L HA 0.126 4.457 4.340 -0.014 0.000 0.280 251 L C 1.751 178.660 176.870 0.066 0.000 1.223 251 L CA 1.384 56.244 54.840 0.034 0.000 0.864 251 L CB -1.555 40.521 42.059 0.028 0.000 1.118 251 L HN 0.825 nan 8.230 nan 0.000 0.494 252 G N 3.212 112.067 108.800 0.091 0.000 2.233 252 G HA2 -0.360 3.592 3.960 -0.014 0.000 0.270 252 G HA3 -0.360 3.592 3.960 -0.014 0.000 0.270 252 G C 0.910 175.882 174.900 0.119 0.000 1.011 252 G CA 0.953 46.115 45.100 0.103 0.000 0.762 252 G HN 0.699 nan 8.290 nan 0.000 0.511 253 K N -1.050 119.441 120.400 0.152 0.000 2.501 253 K HA 0.238 4.550 4.320 -0.014 0.000 0.204 253 K C 1.549 178.335 176.600 0.311 0.000 1.067 253 K CA 0.174 56.575 56.287 0.191 0.000 1.060 253 K CB 0.493 33.105 32.500 0.188 0.000 0.873 253 K HN 0.262 nan 8.250 nan 0.000 0.540 254 E N 1.145 121.523 120.200 0.297 0.000 2.070 254 E HA -0.211 4.130 4.350 -0.014 0.000 0.197 254 E C 1.435 178.286 176.600 0.418 0.000 1.004 254 E CA 1.199 57.824 56.400 0.375 0.000 0.805 254 E CB 0.046 29.963 29.700 0.362 0.000 0.744 254 E HN 0.119 nan 8.360 nan 0.000 0.451 255 Q N 0.347 120.324 119.800 0.295 0.000 2.576 255 Q HA -0.104 4.228 4.340 -0.014 0.000 0.218 255 Q C 1.232 177.318 176.000 0.144 0.000 0.983 255 Q CA 0.923 56.857 55.803 0.218 0.000 0.920 255 Q CB -0.030 28.795 28.738 0.145 0.000 0.973 255 Q HN 0.314 nan 8.270 nan 0.000 0.528 256 K N -0.824 119.629 120.400 0.088 0.000 2.356 256 K HA 0.039 4.350 4.320 -0.014 0.000 0.195 256 K C -0.250 176.213 176.600 -0.229 0.000 1.037 256 K CA 0.140 56.338 56.287 -0.147 0.000 1.014 256 K CB 0.484 32.767 32.500 -0.363 0.000 0.815 256 K HN 0.116 nan 8.250 nan 0.000 0.507 257 Y N 0.820 121.230 120.300 0.184 0.000 2.342 257 Y HA 0.186 4.728 4.550 -0.014 0.000 0.334 257 Y C 0.477 176.630 175.900 0.422 0.000 1.067 257 Y CA -0.888 57.386 58.100 0.291 0.000 1.128 257 Y CB 1.600 40.199 38.460 0.231 0.000 1.200 257 Y HN -0.130 nan 8.280 nan 0.000 0.464 258 T N -0.842 114.023 114.554 0.518 0.000 2.876 258 T HA 0.448 4.790 4.350 -0.014 0.000 0.289 258 T C -0.915 173.802 174.700 0.029 0.000 1.014 258 T CA -0.883 61.384 62.100 0.279 0.000 0.986 258 T CB 1.235 70.193 68.868 0.150 0.000 1.021 258 T HN 0.801 nan 8.240 nan 0.000 0.458 259 c N 4.336 122.725 118.600 -0.351 0.000 2.330 259 c HA 0.590 5.152 4.570 -0.014 0.000 0.344 259 c C -0.088 173.851 174.090 -0.252 0.000 1.273 259 c CA -0.396 55.505 56.329 -0.713 0.000 1.879 259 c CB -0.783 41.167 42.510 -0.934 0.000 2.376 259 c HN 1.090 nan 8.230 nan 0.000 0.534 260 H N 5.142 124.039 119.070 -0.289 0.000 2.539 260 H HA 0.606 5.154 4.556 -0.013 0.000 0.332 260 H C -1.328 173.906 175.328 -0.157 0.000 1.031 260 H CA -0.208 55.746 56.048 -0.157 0.000 1.206 260 H CB 1.751 31.459 29.762 -0.090 0.000 1.446 260 H HN 0.657 nan 8.280 nan 0.000 0.496 261 V N 4.980 124.579 119.914 -0.525 0.000 2.525 261 V HA 0.456 4.568 4.120 -0.014 0.000 0.299 261 V C -0.962 174.874 176.094 -0.430 0.000 1.034 261 V CA -0.529 61.533 62.300 -0.397 0.000 0.863 261 V CB 1.734 33.405 31.823 -0.253 0.000 0.999 261 V HN 0.857 nan 8.190 nan 0.000 0.423 262 E N 5.562 125.574 120.200 -0.313 0.000 2.183 262 E HA 0.572 4.914 4.350 -0.014 0.000 0.271 262 E C -1.308 175.253 176.600 -0.066 0.000 0.919 262 E CA -0.649 55.642 56.400 -0.182 0.000 0.781 262 E CB 1.826 31.469 29.700 -0.096 0.000 1.140 262 E HN 0.860 nan 8.360 nan 0.000 0.402 263 H N 1.572 120.552 119.070 -0.150 0.000 3.064 263 H HA 0.023 4.572 4.556 -0.012 0.000 0.352 263 H C 0.178 175.470 175.328 -0.060 0.000 1.260 263 H CA -0.287 55.686 56.048 -0.126 0.000 1.160 263 H CB 1.963 31.623 29.762 -0.170 0.000 1.879 263 H HN 0.753 nan 8.280 nan 0.000 0.544 264 E N 2.273 122.099 120.200 -0.623 0.000 2.147 264 E HA -0.136 4.206 4.350 -0.014 0.000 0.199 264 E C 1.323 177.911 176.600 -0.022 0.000 1.005 264 E CA 1.692 57.908 56.400 -0.308 0.000 0.810 264 E CB -0.327 29.143 29.700 -0.382 0.000 0.736 264 E HN 0.720 nan 8.360 nan 0.000 0.460 265 G N 0.017 108.986 108.800 0.282 0.000 3.026 265 G HA2 0.100 4.051 3.960 -0.014 0.000 0.208 265 G HA3 0.100 4.051 3.960 -0.014 0.000 0.208 265 G C -0.014 174.993 174.900 0.179 0.000 1.169 265 G CA -0.253 45.021 45.100 0.291 0.000 0.788 265 G HN 0.041 nan 8.290 nan 0.000 0.533 266 L N 0.692 121.995 121.223 0.133 0.000 2.324 266 L HA 0.428 4.760 4.340 -0.014 0.000 0.274 266 L C -1.351 175.533 176.870 0.023 0.000 1.012 266 L CA -2.329 52.545 54.840 0.058 0.000 0.859 266 L CB 1.984 44.061 42.059 0.029 0.000 1.224 266 L HN -0.143 nan 8.230 nan 0.000 0.429 267 P HA -0.153 nan 4.420 nan 0.000 0.218 267 P C -0.174 177.127 177.300 0.002 0.000 1.154 267 P CA 1.435 64.542 63.100 0.011 0.000 0.872 267 P CB 0.390 32.098 31.700 0.013 0.000 0.790 268 E N -2.265 117.932 120.200 -0.004 0.000 2.340 268 E HA 0.350 4.692 4.350 -0.014 0.000 0.273 268 E C -2.658 173.920 176.600 -0.036 0.000 0.891 268 E CA -2.527 53.867 56.400 -0.011 0.000 0.757 268 E CB 1.188 30.886 29.700 -0.002 0.000 1.231 268 E HN -0.137 nan 8.360 nan 0.000 0.439 269 P HA 0.056 nan 4.420 nan 0.000 0.265 269 P C -0.236 176.982 177.300 -0.136 0.000 1.193 269 P CA 0.290 63.293 63.100 -0.162 0.000 0.765 269 P CB 0.431 32.023 31.700 -0.179 0.000 0.823 270 L N 2.535 123.652 121.223 -0.175 0.000 2.456 270 L HA 0.488 4.820 4.340 -0.014 0.000 0.257 270 L C 0.381 177.182 176.870 -0.115 0.000 1.162 270 L CA -0.045 54.729 54.840 -0.110 0.000 0.808 270 L CB 0.644 42.647 42.059 -0.095 0.000 1.136 270 L HN 0.387 nan 8.230 nan 0.000 0.466 271 T N 0.933 115.457 114.554 -0.051 0.000 3.186 271 T HA 0.564 4.906 4.350 -0.014 0.000 0.320 271 T C -0.553 174.142 174.700 -0.009 0.000 0.955 271 T CA -0.690 61.397 62.100 -0.022 0.000 1.030 271 T CB 0.775 69.660 68.868 0.027 0.000 1.013 271 T HN 0.289 nan 8.240 nan 0.000 0.454 272 L N 1.886 123.092 121.223 -0.029 0.000 2.304 272 L HA 0.862 5.194 4.340 -0.014 0.000 0.268 272 L C 0.303 177.212 176.870 0.066 0.000 1.010 272 L CA -1.369 53.480 54.840 0.014 0.000 0.813 272 L CB 1.409 43.473 42.059 0.008 0.000 1.315 272 L HN 0.416 nan 8.230 nan 0.000 0.445 273 R N -0.872 119.713 120.500 0.141 0.000 2.795 273 R HA 0.349 4.681 4.340 -0.014 0.000 0.268 273 R C -1.371 175.129 176.300 0.333 0.000 1.041 273 R CA -0.721 55.533 56.100 0.256 0.000 0.927 273 R CB 2.185 32.603 30.300 0.197 0.000 1.235 273 R HN 0.689 nan 8.270 nan 0.000 0.463 274 W N 0.000 121.427 121.300 0.212 0.000 2.388 274 W HA 0.000 4.652 4.660 -0.014 0.000 0.303 274 W CA 0.000 57.453 57.345 0.180 0.000 1.226 274 W CB 0.000 29.591 29.460 0.218 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535