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 2nti_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKVVYDDVRV LKDIIQALAR LVDEAVLKFK QDSVELVALD RAHISLISVN DATA SEQUENCE LPREMFKEYD VNDEFKFGFN TQYLMKILKV AKRKEAIEIA SESPDSVIIN DATA SEQUENCE IIGSTNREFN VRNLEVSEQE IPEINLQFDI SATISSDGFK SAISEVSTVT DATA SEQUENCE DNVVVEGHED RILIKAEGES EVEVEFSKDT GGLQDLEFSK ESKNSYSAEY DATA SEQUENCE LDDVLSLTKL SDYVKISFGN QKPLQLFFNM EGGGKVTYLL APKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.019 176.300 -0.468 0.000 1.140 1 M CA 0.000 55.021 55.300 -0.465 0.000 0.988 1 M CB 0.000 32.222 32.600 -0.630 0.000 1.302 2 K N 3.078 123.231 120.400 -0.412 0.000 2.565 2 K HA 0.680 5.000 4.320 -0.000 0.000 0.251 2 K C -1.802 174.613 176.600 -0.309 0.000 0.956 2 K CA -0.569 55.518 56.287 -0.334 0.000 0.809 2 K CB 2.165 34.539 32.500 -0.210 0.000 1.267 2 K HN 0.755 nan 8.250 nan 0.000 0.438 3 V N 0.363 120.124 119.914 -0.255 0.000 2.823 3 V HA 0.801 4.921 4.120 -0.000 0.000 0.312 3 V C -1.211 174.957 176.094 0.123 0.000 1.072 3 V CA -0.682 61.567 62.300 -0.085 0.000 0.937 3 V CB 1.952 33.691 31.823 -0.141 0.000 1.013 3 V HN 0.377 nan 8.190 nan 0.000 0.430 4 V N 4.423 124.509 119.914 0.286 0.000 2.525 4 V HA 0.508 4.628 4.120 -0.000 0.000 0.299 4 V C -1.279 175.088 176.094 0.455 0.000 1.034 4 V CA -0.424 62.046 62.300 0.284 0.000 0.863 4 V CB 1.541 33.458 31.823 0.156 0.000 0.999 4 V HN 0.975 nan 8.190 nan 0.000 0.423 5 Y N 4.117 124.550 120.300 0.221 0.000 2.376 5 Y HA 0.465 5.015 4.550 -0.000 0.000 0.340 5 Y C 0.937 176.838 175.900 0.003 0.000 0.965 5 Y CA -1.257 56.876 58.100 0.054 0.000 1.078 5 Y CB 2.017 40.436 38.460 -0.067 0.000 1.193 5 Y HN 0.803 nan 8.280 nan 0.000 0.452 6 D N 1.237 121.246 120.400 -0.651 0.000 2.348 6 D HA -0.031 4.609 4.640 -0.000 0.000 0.211 6 D C -0.369 175.670 176.300 -0.435 0.000 0.998 6 D CA 0.551 54.301 54.000 -0.417 0.000 0.873 6 D CB 0.177 40.802 40.800 -0.292 0.000 0.925 6 D HN 0.446 nan 8.370 nan 0.000 0.524 7 D N 0.321 120.287 120.400 -0.722 0.000 2.432 7 D HA 0.051 4.691 4.640 -0.000 0.000 0.265 7 D C 0.755 177.047 176.300 -0.013 0.000 1.160 7 D CA -0.577 53.244 54.000 -0.298 0.000 0.911 7 D CB 1.310 41.969 40.800 -0.235 0.000 1.052 7 D HN -0.176 nan 8.370 nan 0.000 0.508 8 V N 3.774 123.706 119.914 0.029 0.000 2.982 8 V HA -0.157 3.963 4.120 -0.000 0.000 0.265 8 V C 2.105 178.233 176.094 0.057 0.000 1.122 8 V CA 1.632 63.991 62.300 0.097 0.000 1.143 8 V CB -0.295 31.562 31.823 0.056 0.000 0.726 8 V HN 0.314 nan 8.190 nan 0.000 0.507 9 R N -0.319 120.197 120.500 0.027 0.000 2.092 9 R HA -0.040 4.300 4.340 -0.000 0.000 0.231 9 R C 1.997 178.301 176.300 0.007 0.000 1.119 9 R CA 2.035 58.136 56.100 0.002 0.000 0.970 9 R CB -0.780 29.510 30.300 -0.018 0.000 0.864 9 R HN 0.435 nan 8.270 nan 0.000 0.440 10 V N 0.441 120.387 119.914 0.053 0.000 2.427 10 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 10 V C 2.173 178.265 176.094 -0.004 0.000 1.051 10 V CA 1.550 63.872 62.300 0.036 0.000 1.048 10 V CB -0.419 31.474 31.823 0.115 0.000 0.666 10 V HN 0.257 nan 8.190 nan 0.000 0.456 11 L N 0.013 121.254 121.223 0.030 0.000 2.093 11 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 11 L C 2.566 179.415 176.870 -0.035 0.000 1.085 11 L CA 1.845 56.673 54.840 -0.020 0.000 0.755 11 L CB -0.448 41.624 42.059 0.022 0.000 0.904 11 L HN 0.233 nan 8.230 nan 0.000 0.435 12 K N -0.521 119.864 120.400 -0.026 0.000 2.097 12 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 12 K C 1.489 178.052 176.600 -0.061 0.000 1.049 12 K CA 1.712 57.971 56.287 -0.046 0.000 0.933 12 K CB -0.105 32.371 32.500 -0.040 0.000 0.717 12 K HN 0.347 nan 8.250 nan 0.000 0.442 13 D N 0.754 121.113 120.400 -0.068 0.000 2.178 13 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 13 D C 1.960 178.190 176.300 -0.116 0.000 0.974 13 D CA 0.929 54.871 54.000 -0.098 0.000 0.841 13 D CB -0.010 40.722 40.800 -0.113 0.000 0.953 13 D HN 0.314 nan 8.370 nan 0.000 0.478 14 I N 0.638 121.149 120.570 -0.100 0.000 2.277 14 I HA -0.182 3.987 4.170 -0.000 0.000 0.243 14 I C 2.076 178.158 176.117 -0.058 0.000 1.094 14 I CA 0.469 61.714 61.300 -0.092 0.000 1.393 14 I CB 0.030 37.986 38.000 -0.075 0.000 1.078 14 I HN -0.068 nan 8.210 nan 0.000 0.417 15 I N 0.588 121.133 120.570 -0.042 0.000 2.493 15 I HA -0.253 3.917 4.170 -0.000 0.000 0.254 15 I C 2.492 178.599 176.117 -0.018 0.000 1.160 15 I CA 1.369 62.664 61.300 -0.010 0.000 1.445 15 I CB -1.335 36.645 38.000 -0.035 0.000 1.086 15 I HN 0.416 nan 8.210 nan 0.000 0.433 16 Q N 1.060 120.830 119.800 -0.049 0.000 2.030 16 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 16 Q C 2.381 178.343 176.000 -0.064 0.000 0.986 16 Q CA 2.444 58.213 55.803 -0.056 0.000 0.843 16 Q CB 0.003 28.699 28.738 -0.070 0.000 0.904 16 Q HN 0.478 nan 8.270 nan 0.000 0.420 17 A N 0.598 123.365 122.820 -0.088 0.000 1.883 17 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 17 A C 2.008 179.548 177.584 -0.073 0.000 1.186 17 A CA 1.487 53.456 52.037 -0.113 0.000 0.624 17 A CB -0.878 18.021 19.000 -0.167 0.000 0.822 17 A HN 0.502 nan 8.150 nan 0.000 0.444 18 L N -0.256 120.946 121.223 -0.034 0.000 2.042 18 L HA -0.101 4.238 4.340 -0.000 0.000 0.210 18 L C 2.650 179.527 176.870 0.011 0.000 1.076 18 L CA 2.288 57.133 54.840 0.008 0.000 0.749 18 L CB -0.603 41.488 42.059 0.053 0.000 0.893 18 L HN 0.338 nan 8.230 nan 0.000 0.432 19 A N -0.683 122.145 122.820 0.013 0.000 1.969 19 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 19 A C 2.215 179.791 177.584 -0.013 0.000 1.169 19 A CA 1.216 53.261 52.037 0.012 0.000 0.635 19 A CB -0.514 18.495 19.000 0.015 0.000 0.810 19 A HN 0.479 nan 8.150 nan 0.000 0.445 20 R N -0.646 119.833 120.500 -0.035 0.000 2.280 20 R HA 0.110 4.450 4.340 -0.000 0.000 0.207 20 R C 1.352 177.618 176.300 -0.057 0.000 1.043 20 R CA 0.693 56.759 56.100 -0.058 0.000 1.006 20 R CB -0.350 29.900 30.300 -0.084 0.000 0.885 20 R HN 0.546 nan 8.270 nan 0.000 0.467 21 L N -0.735 120.476 121.223 -0.019 0.000 2.425 21 L HA 0.217 4.557 4.340 -0.000 0.000 0.215 21 L C 0.521 177.415 176.870 0.041 0.000 1.065 21 L CA 0.099 54.958 54.840 0.031 0.000 0.842 21 L CB 0.673 42.783 42.059 0.086 0.000 1.033 21 L HN -0.162 nan 8.230 nan 0.000 0.474 22 V N -1.238 118.682 119.914 0.011 0.000 3.147 22 V HA 0.187 4.306 4.120 -0.000 0.000 0.299 22 V C -0.659 175.420 176.094 -0.025 0.000 1.302 22 V CA -0.540 61.756 62.300 -0.006 0.000 1.015 22 V CB 2.247 34.054 31.823 -0.027 0.000 1.086 22 V HN -0.016 nan 8.190 nan 0.000 0.437 23 D N 2.049 122.430 120.400 -0.031 0.000 2.123 23 D HA 0.096 4.735 4.640 -0.000 0.000 0.200 23 D C 0.298 176.551 176.300 -0.078 0.000 0.976 23 D CA 1.272 55.253 54.000 -0.032 0.000 0.831 23 D CB 0.418 41.206 40.800 -0.020 0.000 0.974 23 D HN 0.739 nan 8.370 nan 0.000 0.469 24 E N -0.740 119.373 120.200 -0.145 0.000 2.340 24 E HA 0.728 5.078 4.350 -0.000 0.000 0.273 24 E C -1.060 175.302 176.600 -0.396 0.000 0.891 24 E CA -0.853 55.380 56.400 -0.280 0.000 0.757 24 E CB 2.964 32.541 29.700 -0.205 0.000 1.231 24 E HN 0.024 nan 8.360 nan 0.000 0.439 25 A N 1.110 123.476 122.820 -0.756 0.000 2.602 25 A HA 0.705 5.025 4.320 -0.000 0.000 0.290 25 A C -1.584 175.489 177.584 -0.851 0.000 1.114 25 A CA -0.610 51.011 52.037 -0.693 0.000 0.683 25 A CB 1.594 20.271 19.000 -0.539 0.000 1.281 25 A HN 0.262 nan 8.150 nan 0.000 0.416 26 V N 0.933 120.615 119.914 -0.387 0.000 2.483 26 V HA 0.398 4.518 4.120 -0.000 0.000 0.297 26 V C -0.635 175.485 176.094 0.042 0.000 1.027 26 V CA -0.219 61.983 62.300 -0.164 0.000 0.855 26 V CB 1.328 33.093 31.823 -0.097 0.000 0.995 26 V HN 0.688 nan 8.190 nan 0.000 0.424 27 L N 5.397 126.764 121.223 0.239 0.000 2.283 27 L HA 0.413 4.753 4.340 -0.000 0.000 0.287 27 L C 0.413 177.336 176.870 0.087 0.000 1.073 27 L CA -0.079 54.848 54.840 0.145 0.000 0.822 27 L CB 0.604 42.799 42.059 0.227 0.000 1.186 27 L HN 0.544 nan 8.230 nan 0.000 0.436 28 K N 4.616 124.992 120.400 -0.041 0.000 2.266 28 K HA 0.330 4.650 4.320 -0.000 0.000 0.274 28 K C -1.025 175.564 176.600 -0.017 0.000 1.090 28 K CA -0.385 55.926 56.287 0.040 0.000 0.925 28 K CB 0.619 33.138 32.500 0.032 0.000 1.225 28 K HN 0.225 nan 8.250 nan 0.000 0.458 29 F N 3.696 123.753 119.950 0.178 0.000 2.421 29 F HA 0.216 4.742 4.527 -0.001 0.000 0.358 29 F C 0.842 176.721 175.800 0.133 0.000 1.115 29 F CA -0.168 57.919 58.000 0.145 0.000 1.160 29 F CB 0.544 39.602 39.000 0.097 0.000 1.123 29 F HN 0.182 nan 8.300 nan 0.000 0.508 30 K N 2.274 122.839 120.400 0.275 0.000 2.279 30 K HA 0.336 4.656 4.320 -0.000 0.000 0.238 30 K C 0.641 177.405 176.600 0.273 0.000 1.084 30 K CA -0.926 55.490 56.287 0.214 0.000 0.885 30 K CB 1.164 33.746 32.500 0.136 0.000 1.319 30 K HN 0.488 nan 8.250 nan 0.000 0.494 31 Q N 0.679 120.596 119.800 0.195 0.000 2.124 31 Q HA -0.141 4.198 4.340 -0.000 0.000 0.202 31 Q C 0.623 176.733 176.000 0.183 0.000 0.977 31 Q CA 1.635 57.560 55.803 0.203 0.000 0.850 31 Q CB 0.157 28.966 28.738 0.118 0.000 0.901 31 Q HN 0.476 nan 8.270 nan 0.000 0.429 32 D N -0.824 119.628 120.400 0.087 0.000 2.423 32 D HA 0.047 4.687 4.640 -0.000 0.000 0.212 32 D C 0.546 176.773 176.300 -0.121 0.000 1.060 32 D CA 0.495 54.477 54.000 -0.030 0.000 0.872 32 D CB 0.818 41.618 40.800 -0.001 0.000 1.012 32 D HN 0.108 nan 8.370 nan 0.000 0.503 33 S N -0.422 115.266 115.700 -0.020 0.000 2.595 33 S HA 0.391 4.861 4.470 -0.000 0.000 0.270 33 S C -1.104 173.540 174.600 0.073 0.000 1.145 33 S CA -0.923 57.268 58.200 -0.016 0.000 0.825 33 S CB 1.968 65.172 63.200 0.007 0.000 1.107 33 S HN -0.152 nan 8.310 nan 0.000 0.461 34 V N 1.633 121.559 119.914 0.021 0.000 2.407 34 V HA 0.545 4.664 4.120 -0.000 0.000 0.278 34 V C -0.031 176.017 176.094 -0.077 0.000 1.037 34 V CA -0.316 61.904 62.300 -0.133 0.000 0.900 34 V CB 0.889 32.534 31.823 -0.297 0.000 0.983 34 V HN 0.907 nan 8.190 nan 0.000 0.459 35 E N 3.870 124.020 120.200 -0.083 0.000 2.227 35 E HA 0.755 5.105 4.350 -0.000 0.000 0.268 35 E C -1.160 175.422 176.600 -0.032 0.000 0.907 35 E CA -0.797 55.586 56.400 -0.028 0.000 0.786 35 E CB 2.989 32.690 29.700 0.001 0.000 1.191 35 E HN 0.536 nan 8.360 nan 0.000 0.411 36 L N 2.325 123.547 121.223 -0.001 0.000 2.516 36 L HA 0.468 4.807 4.340 -0.000 0.000 0.267 36 L C -1.880 175.001 176.870 0.020 0.000 0.957 36 L CA -0.716 54.131 54.840 0.010 0.000 0.860 36 L CB 1.659 43.738 42.059 0.032 0.000 1.265 36 L HN 0.337 nan 8.230 nan 0.000 0.403 37 V N 3.813 123.732 119.914 0.007 0.000 2.531 37 V HA 0.931 5.051 4.120 -0.000 0.000 0.301 37 V C -0.360 175.727 176.094 -0.011 0.000 1.034 37 V CA -0.291 62.016 62.300 0.011 0.000 0.865 37 V CB 1.539 33.367 31.823 0.008 0.000 0.995 37 V HN 0.841 nan 8.190 nan 0.000 0.424 38 A N 5.018 127.836 122.820 -0.003 0.000 2.488 38 A HA 0.860 5.180 4.320 -0.000 0.000 0.298 38 A C -1.289 176.276 177.584 -0.031 0.000 1.044 38 A CA -0.514 51.504 52.037 -0.032 0.000 0.693 38 A CB 1.388 20.366 19.000 -0.037 0.000 1.272 38 A HN 0.772 nan 8.150 nan 0.000 0.402 39 L N 3.398 124.560 121.223 -0.100 0.000 2.292 39 L HA 0.277 4.617 4.340 -0.000 0.000 0.284 39 L C 0.571 177.359 176.870 -0.136 0.000 1.065 39 L CA -0.760 53.982 54.840 -0.164 0.000 0.806 39 L CB 1.075 42.909 42.059 -0.374 0.000 1.175 39 L HN 0.914 nan 8.230 nan 0.000 0.431 40 D N 3.701 124.087 120.400 -0.024 0.000 2.346 40 D HA -0.091 4.549 4.640 -0.000 0.000 0.236 40 D C 0.927 177.237 176.300 0.018 0.000 1.259 40 D CA -0.425 53.618 54.000 0.071 0.000 0.898 40 D CB 0.648 41.611 40.800 0.271 0.000 1.178 40 D HN 0.617 nan 8.370 nan 0.000 0.457 41 R N 0.236 120.789 120.500 0.088 0.000 2.170 41 R HA -0.113 4.227 4.340 -0.000 0.000 0.242 41 R C 1.565 177.984 176.300 0.198 0.000 1.145 41 R CA 1.563 57.728 56.100 0.109 0.000 0.984 41 R CB -0.512 29.844 30.300 0.094 0.000 0.869 41 R HN 0.416 nan 8.270 nan 0.000 0.455 42 A N 0.427 123.381 122.820 0.223 0.000 2.348 42 A HA 0.104 4.424 4.320 -0.000 0.000 0.224 42 A C -0.326 177.413 177.584 0.259 0.000 1.227 42 A CA -0.303 51.873 52.037 0.231 0.000 0.885 42 A CB -0.349 18.789 19.000 0.229 0.000 0.933 42 A HN 0.546 nan 8.150 nan 0.000 0.506 43 H N -0.525 118.566 119.070 0.035 0.000 2.819 43 H HA -0.146 4.410 4.556 -0.000 0.000 0.315 43 H C 0.536 175.838 175.328 -0.043 0.000 1.242 43 H CA 1.058 57.107 56.048 0.001 0.000 1.157 43 H CB -1.563 28.198 29.762 -0.001 0.000 1.451 43 H HN 0.783 nan 8.280 nan 0.000 0.430 44 I N -2.402 118.149 120.570 -0.032 0.000 4.327 44 I HA 0.226 4.395 4.170 -0.000 0.000 0.331 44 I C 0.556 176.565 176.117 -0.180 0.000 1.348 44 I CA 0.184 61.404 61.300 -0.133 0.000 1.152 44 I CB 1.081 38.921 38.000 -0.268 0.000 1.151 44 I HN 0.149 nan 8.210 nan 0.000 0.410 45 S N 1.374 116.988 115.700 -0.145 0.000 2.579 45 S HA 0.759 5.229 4.470 -0.000 0.000 0.272 45 S C -1.354 173.183 174.600 -0.105 0.000 1.141 45 S CA -0.693 57.388 58.200 -0.198 0.000 0.843 45 S CB 2.928 65.993 63.200 -0.226 0.000 1.122 45 S HN 0.200 nan 8.310 nan 0.000 0.468 46 L N 1.808 122.934 121.223 -0.163 0.000 2.381 46 L HA 0.767 5.107 4.340 -0.000 0.000 0.274 46 L C -1.357 175.558 176.870 0.075 0.000 0.988 46 L CA -0.775 54.045 54.840 -0.032 0.000 0.824 46 L CB 1.523 43.558 42.059 -0.039 0.000 1.263 46 L HN 0.896 nan 8.230 nan 0.000 0.410 47 I N 3.501 124.176 120.570 0.176 0.000 2.377 47 I HA 0.621 4.791 4.170 -0.000 0.000 0.293 47 I C -0.651 175.546 176.117 0.132 0.000 0.987 47 I CA 0.553 61.997 61.300 0.241 0.000 1.185 47 I CB 1.581 39.721 38.000 0.233 0.000 1.341 47 I HN 0.634 nan 8.210 nan 0.000 0.455 48 S N 5.667 121.451 115.700 0.139 0.000 2.561 48 S HA 0.712 5.182 4.470 -0.000 0.000 0.303 48 S C -1.097 173.564 174.600 0.101 0.000 1.110 48 S CA -0.574 57.688 58.200 0.103 0.000 1.034 48 S CB 1.743 65.006 63.200 0.105 0.000 1.010 48 S HN 0.394 nan 8.310 nan 0.000 0.482 49 V N 3.564 123.519 119.914 0.067 0.000 2.588 49 V HA 0.557 4.677 4.120 -0.000 0.000 0.304 49 V C -0.555 175.563 176.094 0.041 0.000 1.042 49 V CA -0.835 61.494 62.300 0.048 0.000 0.877 49 V CB 1.859 33.696 31.823 0.023 0.000 0.996 49 V HN 0.850 nan 8.190 nan 0.000 0.425 50 N N 3.905 122.632 118.700 0.046 0.000 2.461 50 N HA 0.624 5.364 4.740 -0.000 0.000 0.284 50 N C -1.418 174.114 175.510 0.038 0.000 1.049 50 N CA -0.453 52.623 53.050 0.044 0.000 0.889 50 N CB 1.352 39.876 38.487 0.062 0.000 1.365 50 N HN 0.653 nan 8.380 nan 0.000 0.499 51 L N 4.787 126.041 121.223 0.052 0.000 2.337 51 L HA 0.544 4.884 4.340 -0.000 0.000 0.269 51 L C -2.143 174.823 176.870 0.160 0.000 1.018 51 L CA -1.893 53.005 54.840 0.095 0.000 0.876 51 L CB 1.453 43.595 42.059 0.139 0.000 1.236 51 L HN 0.377 nan 8.230 nan 0.000 0.436 52 P HA 0.035 nan 4.420 nan 0.000 0.268 52 P C 0.504 177.835 177.300 0.050 0.000 1.205 52 P CA -0.403 62.717 63.100 0.033 0.000 0.771 52 P CB 0.694 32.409 31.700 0.025 0.000 0.858 53 R N 2.307 122.670 120.500 -0.229 0.000 2.170 53 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 53 R C 0.937 177.222 176.300 -0.026 0.000 1.145 53 R CA 1.632 57.427 56.100 -0.508 0.000 0.984 53 R CB -0.849 28.840 30.300 -1.017 0.000 0.869 53 R HN 0.270 nan 8.270 nan 0.000 0.455 54 E N 1.489 121.696 120.200 0.011 0.000 2.267 54 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 54 E C 1.930 178.596 176.600 0.111 0.000 0.998 54 E CA 1.935 58.370 56.400 0.058 0.000 0.830 54 E CB -0.217 29.503 29.700 0.034 0.000 0.751 54 E HN 0.707 nan 8.360 nan 0.000 0.491 55 M N -1.611 118.079 119.600 0.150 0.000 2.495 55 M HA 0.225 4.704 4.480 -0.000 0.000 0.237 55 M C -0.399 175.981 176.300 0.134 0.000 1.131 55 M CA 0.324 55.687 55.300 0.104 0.000 1.032 55 M CB 0.318 32.937 32.600 0.030 0.000 1.513 55 M HN -0.222 nan 8.290 nan 0.000 0.488 56 F N 1.747 121.822 119.950 0.208 0.000 2.399 56 F HA 0.390 4.917 4.527 -0.000 0.000 0.334 56 F C 1.426 177.343 175.800 0.196 0.000 1.097 56 F CA -0.714 57.471 58.000 0.309 0.000 1.076 56 F CB 1.269 40.493 39.000 0.373 0.000 1.162 56 F HN -0.024 nan 8.300 nan 0.000 0.495 57 K N 0.958 121.552 120.400 0.324 0.000 2.097 57 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 57 K C 0.048 176.769 176.600 0.202 0.000 1.050 57 K CA 1.327 57.725 56.287 0.185 0.000 0.938 57 K CB 0.205 32.768 32.500 0.104 0.000 0.718 57 K HN 0.726 nan 8.250 nan 0.000 0.442 58 E N -1.040 119.320 120.200 0.266 0.000 2.272 58 E HA 0.173 4.523 4.350 -0.000 0.000 0.269 58 E C -2.096 174.673 176.600 0.281 0.000 0.877 58 E CA -0.788 55.736 56.400 0.206 0.000 0.755 58 E CB 1.552 31.325 29.700 0.122 0.000 1.192 58 E HN 0.077 nan 8.360 nan 0.000 0.422 59 Y N 2.926 123.256 120.300 0.050 0.000 2.379 59 Y HA 0.185 4.735 4.550 -0.001 0.000 0.342 59 Y C -1.517 174.363 175.900 -0.033 0.000 1.126 59 Y CA -0.769 57.319 58.100 -0.020 0.000 1.310 59 Y CB 0.990 39.438 38.460 -0.021 0.000 1.115 59 Y HN 0.426 nan 8.280 nan 0.000 0.505 60 D N 4.354 124.621 120.400 -0.222 0.000 2.493 60 D HA 0.463 5.103 4.640 -0.000 0.000 0.235 60 D C -1.537 174.589 176.300 -0.291 0.000 1.117 60 D CA -0.044 53.852 54.000 -0.173 0.000 0.930 60 D CB 0.658 41.382 40.800 -0.127 0.000 1.010 60 D HN 0.147 nan 8.370 nan 0.000 0.514 61 V N 4.592 124.361 119.914 -0.241 0.000 2.445 61 V HA 0.272 4.391 4.120 -0.000 0.000 0.283 61 V C 0.762 176.852 176.094 -0.007 0.000 1.014 61 V CA -0.716 61.474 62.300 -0.183 0.000 0.852 61 V CB 1.207 32.869 31.823 -0.269 0.000 1.021 61 V HN 0.428 nan 8.190 nan 0.000 0.435 62 N N 2.086 120.781 118.700 -0.009 0.000 2.395 62 N HA 0.073 4.813 4.740 -0.000 0.000 0.175 62 N C 0.007 175.546 175.510 0.049 0.000 1.029 62 N CA 0.323 53.389 53.050 0.026 0.000 0.897 62 N CB 0.448 38.940 38.487 0.009 0.000 0.991 62 N HN 0.627 nan 8.380 nan 0.000 0.441 63 D N -0.276 120.159 120.400 0.058 0.000 2.579 63 D HA 0.070 4.709 4.640 -0.000 0.000 0.257 63 D C -1.374 175.001 176.300 0.126 0.000 1.176 63 D CA -0.695 53.355 54.000 0.082 0.000 0.914 63 D CB 1.327 42.169 40.800 0.069 0.000 1.431 63 D HN -0.063 nan 8.370 nan 0.000 0.454 64 E N 1.213 121.490 120.200 0.128 0.000 2.606 64 E HA 0.039 4.389 4.350 -0.000 0.000 0.248 64 E C -1.164 175.565 176.600 0.216 0.000 1.005 64 E CA 0.168 56.664 56.400 0.160 0.000 0.946 64 E CB 0.118 29.881 29.700 0.105 0.000 0.928 64 E HN 0.218 nan 8.360 nan 0.000 0.494 65 F N 4.704 124.734 119.950 0.133 0.000 2.444 65 F HA 0.366 4.893 4.527 -0.000 0.000 0.342 65 F C -0.600 175.355 175.800 0.259 0.000 1.121 65 F CA -0.870 57.213 58.000 0.137 0.000 0.997 65 F CB 1.119 40.144 39.000 0.040 0.000 1.130 65 F HN 0.239 nan 8.300 nan 0.000 0.454 66 K N 6.986 127.072 120.400 -0.523 0.000 2.281 66 K HA 0.206 4.526 4.320 -0.000 0.000 0.272 66 K C -1.327 175.103 176.600 -0.284 0.000 1.048 66 K CA -0.648 55.495 56.287 -0.240 0.000 0.898 66 K CB 0.985 33.386 32.500 -0.165 0.000 1.128 66 K HN 0.470 nan 8.250 nan 0.000 0.460 67 F N 2.954 122.925 119.950 0.036 0.000 2.335 67 F HA 0.368 4.894 4.527 -0.001 0.000 0.365 67 F C 0.196 176.169 175.800 0.289 0.000 1.122 67 F CA -1.343 56.807 58.000 0.250 0.000 1.151 67 F CB 0.467 39.832 39.000 0.610 0.000 1.282 67 F HN 0.496 nan 8.300 nan 0.000 0.513 68 G N 6.732 115.642 108.800 0.182 0.000 2.332 68 G HA2 0.518 4.478 3.960 -0.000 0.000 0.310 68 G HA3 0.518 4.478 3.960 -0.000 0.000 0.310 68 G C -1.532 173.302 174.900 -0.110 0.000 1.123 68 G CA -0.451 44.595 45.100 -0.089 0.000 0.873 68 G HN 0.667 nan 8.290 nan 0.000 0.460 69 F N 0.352 120.099 119.950 -0.338 0.000 2.645 69 F HA 0.534 5.061 4.527 -0.000 0.000 0.310 69 F C -0.677 175.043 175.800 -0.132 0.000 1.102 69 F CA -1.822 56.008 58.000 -0.283 0.000 0.952 69 F CB 1.618 40.264 39.000 -0.590 0.000 1.326 69 F HN 0.377 nan 8.300 nan 0.000 0.456 70 N N 1.310 120.098 118.700 0.147 0.000 2.430 70 N HA 0.073 4.813 4.740 -0.000 0.000 0.265 70 N C 1.009 176.689 175.510 0.283 0.000 1.100 70 N CA 0.695 53.815 53.050 0.117 0.000 0.961 70 N CB 1.774 40.342 38.487 0.135 0.000 1.075 70 N HN 0.986 nan 8.380 nan 0.000 0.478 71 T N 1.659 116.312 114.554 0.165 0.000 2.788 71 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 71 T C 1.571 176.371 174.700 0.168 0.000 1.044 71 T CA 1.250 63.505 62.100 0.259 0.000 1.139 71 T CB -0.100 68.841 68.868 0.121 0.000 0.867 71 T HN 0.557 nan 8.240 nan 0.000 0.454 72 Q N -0.509 119.362 119.800 0.119 0.000 2.119 72 Q HA -0.025 4.315 4.340 -0.000 0.000 0.201 72 Q C 1.952 177.998 176.000 0.076 0.000 0.972 72 Q CA 1.305 57.154 55.803 0.078 0.000 0.847 72 Q CB -0.461 28.322 28.738 0.074 0.000 0.903 72 Q HN 0.750 nan 8.270 nan 0.000 0.433 73 Y N -0.422 119.907 120.300 0.048 0.000 2.220 73 Y HA -0.177 4.373 4.550 -0.000 0.000 0.291 73 Y C 1.757 177.651 175.900 -0.009 0.000 1.129 73 Y CA 1.253 59.373 58.100 0.032 0.000 1.161 73 Y CB -0.107 38.390 38.460 0.061 0.000 0.997 73 Y HN 0.244 nan 8.280 nan 0.000 0.522 74 L N -0.460 120.806 121.223 0.071 0.000 2.141 74 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 74 L C 2.187 178.949 176.870 -0.180 0.000 1.094 74 L CA 1.633 56.417 54.840 -0.093 0.000 0.763 74 L CB -0.755 41.175 42.059 -0.215 0.000 0.908 74 L HN 0.303 nan 8.230 nan 0.000 0.437 75 M N -0.588 118.943 119.600 -0.114 0.000 2.213 75 M HA -0.207 4.273 4.480 -0.000 0.000 0.263 75 M C 2.207 178.402 176.300 -0.175 0.000 1.062 75 M CA 1.636 56.867 55.300 -0.116 0.000 1.105 75 M CB -0.434 32.130 32.600 -0.060 0.000 1.385 75 M HN 0.126 nan 8.290 nan 0.000 0.417 76 K N -0.382 119.861 120.400 -0.263 0.000 2.057 76 K HA 0.017 4.336 4.320 -0.000 0.000 0.206 76 K C 1.736 178.119 176.600 -0.363 0.000 1.050 76 K CA 1.280 57.381 56.287 -0.310 0.000 0.935 76 K CB -0.214 32.020 32.500 -0.445 0.000 0.715 76 K HN 0.372 nan 8.250 nan 0.000 0.439 77 I N 0.457 120.713 120.570 -0.523 0.000 2.202 77 I HA -0.263 3.906 4.170 -0.000 0.000 0.242 77 I C 1.724 177.620 176.117 -0.367 0.000 1.091 77 I CA 1.089 61.983 61.300 -0.678 0.000 1.368 77 I CB -0.139 37.332 38.000 -0.882 0.000 1.058 77 I HN 0.118 nan 8.210 nan 0.000 0.410 78 L N 0.238 121.315 121.223 -0.243 0.000 2.362 78 L HA -0.149 4.191 4.340 -0.000 0.000 0.219 78 L C 2.074 178.889 176.870 -0.091 0.000 1.134 78 L CA 1.052 55.813 54.840 -0.131 0.000 0.807 78 L CB -0.439 41.559 42.059 -0.101 0.000 0.927 78 L HN 0.166 nan 8.230 nan 0.000 0.447 79 K N -0.300 120.035 120.400 -0.108 0.000 2.400 79 K HA -0.024 4.296 4.320 -0.000 0.000 0.194 79 K C 1.847 178.424 176.600 -0.038 0.000 1.033 79 K CA 0.420 56.666 56.287 -0.068 0.000 1.021 79 K CB 0.295 32.751 32.500 -0.072 0.000 0.808 79 K HN 0.247 nan 8.250 nan 0.000 0.505 80 V N -1.628 118.269 119.914 -0.029 0.000 3.305 80 V HA 0.136 4.256 4.120 -0.000 0.000 0.269 80 V C 0.591 176.709 176.094 0.040 0.000 1.157 80 V CA 0.373 62.695 62.300 0.037 0.000 1.157 80 V CB -0.594 31.316 31.823 0.145 0.000 0.772 80 V HN 0.072 nan 8.190 nan 0.000 0.498 81 A N -0.285 122.545 122.820 0.016 0.000 2.305 81 A HA 0.702 5.021 4.320 -0.000 0.000 0.322 81 A C 0.748 178.331 177.584 -0.002 0.000 1.187 81 A CA -0.551 51.494 52.037 0.014 0.000 0.825 81 A CB 1.506 20.516 19.000 0.015 0.000 1.164 81 A HN 0.369 nan 8.150 nan 0.000 0.498 82 K N 0.737 121.135 120.400 -0.003 0.000 2.309 82 K HA 0.108 4.428 4.320 -0.000 0.000 0.210 82 K C 0.914 177.505 176.600 -0.015 0.000 1.114 82 K CA 0.486 56.767 56.287 -0.010 0.000 0.912 82 K CB 0.173 32.668 32.500 -0.008 0.000 1.198 82 K HN 0.871 nan 8.250 nan 0.000 0.471 83 R N 0.915 121.406 120.500 -0.015 0.000 2.748 83 R HA 0.323 4.663 4.340 -0.000 0.000 0.220 83 R C -0.030 176.254 176.300 -0.027 0.000 1.404 83 R CA -0.864 55.224 56.100 -0.021 0.000 1.039 83 R CB 0.058 30.347 30.300 -0.019 0.000 1.904 83 R HN -0.304 nan 8.270 nan 0.000 0.529 84 K N 2.491 122.871 120.400 -0.035 0.000 2.034 84 K HA 0.001 4.320 4.320 -0.000 0.000 0.225 84 K C -0.748 175.825 176.600 -0.045 0.000 1.190 84 K CA 0.403 56.661 56.287 -0.049 0.000 1.152 84 K CB -0.378 32.088 32.500 -0.057 0.000 1.300 84 K HN 0.567 nan 8.250 nan 0.000 0.268 85 E N 0.229 120.407 120.200 -0.036 0.000 2.299 85 E HA 0.609 4.959 4.350 -0.000 0.000 0.265 85 E C -0.898 175.685 176.600 -0.028 0.000 0.911 85 E CA -1.156 55.229 56.400 -0.026 0.000 0.789 85 E CB 1.365 31.061 29.700 -0.006 0.000 1.246 85 E HN 0.178 nan 8.360 nan 0.000 0.427 86 A N 2.176 124.983 122.820 -0.020 0.000 2.286 86 A HA 0.568 4.888 4.320 -0.000 0.000 0.286 86 A C -0.467 177.142 177.584 0.042 0.000 1.097 86 A CA -0.756 51.274 52.037 -0.012 0.000 0.821 86 A CB 0.510 19.502 19.000 -0.013 0.000 1.076 86 A HN 0.712 nan 8.150 nan 0.000 0.490 87 I N 0.044 120.666 120.570 0.086 0.000 2.509 87 I HA 0.436 4.606 4.170 -0.000 0.000 0.293 87 I C -0.647 175.555 176.117 0.141 0.000 1.020 87 I CA -0.321 61.052 61.300 0.121 0.000 1.088 87 I CB 1.510 39.597 38.000 0.145 0.000 1.267 87 I HN 0.748 nan 8.210 nan 0.000 0.430 88 E N 7.707 127.967 120.200 0.101 0.000 2.171 88 E HA 0.513 4.863 4.350 -0.000 0.000 0.271 88 E C -1.215 175.401 176.600 0.027 0.000 0.916 88 E CA -0.652 55.789 56.400 0.068 0.000 0.774 88 E CB 2.569 32.285 29.700 0.027 0.000 1.128 88 E HN 0.493 nan 8.360 nan 0.000 0.403 89 I N 2.454 123.011 120.570 -0.022 0.000 2.410 89 I HA 0.552 4.722 4.170 -0.000 0.000 0.286 89 I C -0.387 175.543 176.117 -0.313 0.000 1.009 89 I CA -0.495 60.712 61.300 -0.154 0.000 1.111 89 I CB 1.659 39.597 38.000 -0.103 0.000 1.262 89 I HN 0.485 nan 8.210 nan 0.000 0.443 90 A N 4.208 126.827 122.820 -0.334 0.000 2.527 90 A HA 0.920 5.239 4.320 -0.000 0.000 0.293 90 A C -0.804 176.513 177.584 -0.445 0.000 1.117 90 A CA -0.661 51.147 52.037 -0.382 0.000 0.723 90 A CB 2.213 21.067 19.000 -0.243 0.000 1.313 90 A HN 0.535 nan 8.150 nan 0.000 0.411 91 S N -0.515 114.889 115.700 -0.492 0.000 2.584 91 S HA 0.280 4.750 4.470 -0.000 0.000 0.282 91 S C -0.015 174.364 174.600 -0.367 0.000 1.138 91 S CA -0.064 57.854 58.200 -0.470 0.000 0.987 91 S CB 1.235 63.933 63.200 -0.836 0.000 1.137 91 S HN 0.799 nan 8.310 nan 0.000 0.457 92 E N 2.624 122.700 120.200 -0.206 0.000 2.079 92 E HA 0.153 4.502 4.350 -0.000 0.000 0.191 92 E C -0.104 176.451 176.600 -0.075 0.000 0.961 92 E CA 0.389 56.708 56.400 -0.136 0.000 0.823 92 E CB 0.264 29.908 29.700 -0.093 0.000 0.789 92 E HN 0.671 nan 8.360 nan 0.000 0.459 93 S N 2.214 117.890 115.700 -0.039 0.000 2.499 93 S HA 0.177 4.646 4.470 -0.000 0.000 0.279 93 S C -2.102 172.555 174.600 0.096 0.000 1.219 93 S CA -1.302 56.911 58.200 0.021 0.000 1.062 93 S CB 1.485 64.695 63.200 0.017 0.000 0.978 93 S HN 0.101 nan 8.310 nan 0.000 0.489 94 P HA -0.124 nan 4.420 nan 0.000 0.221 94 P C 0.872 178.281 177.300 0.182 0.000 1.145 94 P CA 0.908 64.157 63.100 0.249 0.000 0.795 94 P CB 0.017 31.806 31.700 0.148 0.000 0.775 95 D N -2.478 117.994 120.400 0.119 0.000 2.339 95 D HA 0.056 4.696 4.640 -0.000 0.000 0.217 95 D C 0.160 176.522 176.300 0.105 0.000 1.050 95 D CA 0.258 54.315 54.000 0.095 0.000 0.856 95 D CB 0.143 40.979 40.800 0.061 0.000 0.922 95 D HN -0.026 nan 8.370 nan 0.000 0.518 96 S N -0.205 115.561 115.700 0.110 0.000 2.547 96 S HA 0.512 4.982 4.470 -0.000 0.000 0.281 96 S C -1.238 173.384 174.600 0.038 0.000 1.118 96 S CA -0.592 57.651 58.200 0.070 0.000 0.947 96 S CB 1.916 65.134 63.200 0.031 0.000 1.053 96 S HN 0.005 nan 8.310 nan 0.000 0.482 97 V N 5.402 125.311 119.914 -0.009 0.000 2.604 97 V HA 0.580 4.700 4.120 -0.000 0.000 0.305 97 V C -0.753 175.262 176.094 -0.132 0.000 1.043 97 V CA -0.790 61.409 62.300 -0.168 0.000 0.888 97 V CB 1.857 33.416 31.823 -0.440 0.000 0.995 97 V HN 0.752 nan 8.190 nan 0.000 0.429 98 I N 5.626 126.097 120.570 -0.164 0.000 2.339 98 I HA 0.481 4.650 4.170 -0.000 0.000 0.290 98 I C -0.272 175.804 176.117 -0.069 0.000 0.994 98 I CA -0.213 61.040 61.300 -0.079 0.000 1.191 98 I CB 1.460 39.410 38.000 -0.082 0.000 1.343 98 I HN 0.454 nan 8.210 nan 0.000 0.458 99 I N 6.567 127.167 120.570 0.050 0.000 2.378 99 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 99 I C -0.255 175.980 176.117 0.198 0.000 0.992 99 I CA -0.373 60.991 61.300 0.108 0.000 1.154 99 I CB 1.288 39.367 38.000 0.132 0.000 1.315 99 I HN 0.480 nan 8.210 nan 0.000 0.448 100 N N 6.713 125.488 118.700 0.126 0.000 2.407 100 N HA 0.452 5.191 4.740 -0.000 0.000 0.277 100 N C -1.029 174.558 175.510 0.130 0.000 0.995 100 N CA -0.559 52.559 53.050 0.113 0.000 0.903 100 N CB 1.656 40.168 38.487 0.042 0.000 1.218 100 N HN 0.349 nan 8.380 nan 0.000 0.487 101 I N 3.954 124.624 120.570 0.167 0.000 2.297 101 I HA 0.286 4.455 4.170 -0.000 0.000 0.291 101 I C -0.353 175.808 176.117 0.073 0.000 1.033 101 I CA -0.497 60.882 61.300 0.133 0.000 1.253 101 I CB 0.256 38.369 38.000 0.189 0.000 1.396 101 I HN 0.403 nan 8.210 nan 0.000 0.476 102 I N 5.623 126.222 120.570 0.049 0.000 2.331 102 I HA 0.711 4.880 4.170 -0.000 0.000 0.292 102 I C 0.777 176.903 176.117 0.015 0.000 0.998 102 I CA -0.023 61.291 61.300 0.025 0.000 1.267 102 I CB 0.812 38.823 38.000 0.018 0.000 1.386 102 I HN 0.718 nan 8.210 nan 0.000 0.476 103 G N 3.478 112.283 108.800 0.008 0.000 2.562 103 G HA2 0.191 4.151 3.960 -0.000 0.000 0.190 103 G HA3 0.191 4.151 3.960 -0.000 0.000 0.190 103 G C 0.425 175.324 174.900 -0.002 0.000 1.196 103 G CA 0.125 45.226 45.100 0.002 0.000 0.986 103 G HN 0.347 nan 8.290 nan 0.000 0.512 104 S N -0.135 115.563 115.700 -0.003 0.000 2.380 104 S HA -0.075 4.394 4.470 -0.000 0.000 0.229 104 S C 1.444 176.041 174.600 -0.006 0.000 1.050 104 S CA 2.378 60.576 58.200 -0.005 0.000 1.100 104 S CB -0.601 62.596 63.200 -0.004 0.000 0.984 104 S HN 1.346 nan 8.310 nan 0.000 0.434 105 T N 0.182 114.732 114.554 -0.005 0.000 2.885 105 T HA 0.553 4.903 4.350 -0.000 0.000 0.285 105 T C -0.875 173.819 174.700 -0.010 0.000 1.019 105 T CA -1.048 61.045 62.100 -0.011 0.000 1.010 105 T CB 1.174 70.033 68.868 -0.016 0.000 1.022 105 T HN -0.076 nan 8.240 nan 0.000 0.466 106 N N 1.757 120.446 118.700 -0.018 0.000 2.408 106 N HA 0.427 5.166 4.740 -0.000 0.000 0.257 106 N C -0.605 174.876 175.510 -0.049 0.000 1.064 106 N CA -0.500 52.538 53.050 -0.020 0.000 0.952 106 N CB 0.571 39.045 38.487 -0.022 0.000 1.093 106 N HN 0.421 nan 8.380 nan 0.000 0.490 107 R N 1.080 121.556 120.500 -0.040 0.000 2.254 107 R HA 0.257 4.597 4.340 -0.000 0.000 0.318 107 R C -0.013 176.162 176.300 -0.208 0.000 1.031 107 R CA -0.239 55.771 56.100 -0.150 0.000 0.905 107 R CB 0.804 31.064 30.300 -0.065 0.000 1.050 107 R HN 0.471 nan 8.270 nan 0.000 0.456 108 E N 3.358 123.337 120.200 -0.369 0.000 2.158 108 E HA 0.295 4.645 4.350 -0.000 0.000 0.271 108 E C -1.127 175.186 176.600 -0.478 0.000 0.911 108 E CA -0.598 55.645 56.400 -0.260 0.000 0.767 108 E CB 0.833 30.449 29.700 -0.141 0.000 1.120 108 E HN 0.320 nan 8.360 nan 0.000 0.405 109 F N 2.887 122.853 119.950 0.027 0.000 2.449 109 F HA 0.292 4.819 4.527 -0.001 0.000 0.342 109 F C 0.551 176.377 175.800 0.044 0.000 1.127 109 F CA -0.962 57.074 58.000 0.060 0.000 0.975 109 F CB 1.243 40.301 39.000 0.098 0.000 1.146 109 F HN 0.257 nan 8.300 nan 0.000 0.444 110 N N 3.365 122.175 118.700 0.183 0.000 2.485 110 N HA 0.360 5.100 4.740 -0.000 0.000 0.243 110 N C -1.362 174.235 175.510 0.144 0.000 0.987 110 N CA -0.070 53.049 53.050 0.115 0.000 0.940 110 N CB 1.222 39.742 38.487 0.055 0.000 1.122 110 N HN 0.327 nan 8.380 nan 0.000 0.509 111 V N 3.183 123.181 119.914 0.141 0.000 2.435 111 V HA 0.374 4.494 4.120 -0.000 0.000 0.290 111 V C 0.594 176.768 176.094 0.134 0.000 1.030 111 V CA -1.062 61.337 62.300 0.165 0.000 0.881 111 V CB 1.324 33.308 31.823 0.268 0.000 0.983 111 V HN 0.537 nan 8.190 nan 0.000 0.445 112 R N 4.078 124.643 120.500 0.107 0.000 2.449 112 R HA 0.086 4.425 4.340 -0.000 0.000 0.296 112 R C 0.079 176.484 176.300 0.175 0.000 1.047 112 R CA 0.315 56.477 56.100 0.103 0.000 1.018 112 R CB -0.092 30.241 30.300 0.055 0.000 0.962 112 R HN 0.769 nan 8.270 nan 0.000 0.428 113 N N 4.085 122.899 118.700 0.190 0.000 2.497 113 N HA 0.100 4.840 4.740 -0.000 0.000 0.268 113 N C -0.913 174.692 175.510 0.157 0.000 1.171 113 N CA 0.004 53.207 53.050 0.255 0.000 0.948 113 N CB 0.434 39.062 38.487 0.234 0.000 1.069 113 N HN 0.536 nan 8.380 nan 0.000 0.460 114 L N 2.348 123.660 121.223 0.148 0.000 2.325 114 L HA 0.326 4.665 4.340 -0.000 0.000 0.279 114 L C 0.564 177.441 176.870 0.012 0.000 1.054 114 L CA -0.597 54.275 54.840 0.053 0.000 0.804 114 L CB 1.222 43.289 42.059 0.014 0.000 1.200 114 L HN 0.432 nan 8.230 nan 0.000 0.436 115 E N 2.391 122.588 120.200 -0.005 0.000 2.028 115 E HA 0.168 4.518 4.350 -0.000 0.000 0.275 115 E C -0.834 175.743 176.600 -0.038 0.000 1.171 115 E CA -0.366 56.021 56.400 -0.021 0.000 1.186 115 E CB 0.695 30.387 29.700 -0.012 0.000 1.256 115 E HN 0.266 nan 8.360 nan 0.000 0.474 116 V N 2.031 121.907 119.914 -0.064 0.000 2.508 116 V HA 0.013 4.133 4.120 -0.000 0.000 0.281 116 V C 0.556 176.612 176.094 -0.063 0.000 1.041 116 V CA -0.266 61.984 62.300 -0.083 0.000 1.016 116 V CB 1.182 32.916 31.823 -0.147 0.000 0.984 116 V HN 0.405 nan 8.190 nan 0.000 0.478 117 S N 4.904 120.576 115.700 -0.046 0.000 2.474 117 S HA 0.354 4.824 4.470 -0.000 0.000 0.276 117 S C -0.033 174.548 174.600 -0.031 0.000 1.227 117 S CA -0.552 57.630 58.200 -0.031 0.000 1.050 117 S CB 0.389 63.580 63.200 -0.016 0.000 0.939 117 S HN 0.827 nan 8.310 nan 0.000 0.490 118 E N 1.461 121.645 120.200 -0.027 0.000 2.281 118 E HA 0.303 4.652 4.350 -0.000 0.000 0.262 118 E C -0.001 176.594 176.600 -0.009 0.000 0.933 118 E CA -0.720 55.665 56.400 -0.026 0.000 0.809 118 E CB 0.940 30.620 29.700 -0.033 0.000 1.242 118 E HN 0.650 nan 8.360 nan 0.000 0.418 119 Q N 0.804 120.601 119.800 -0.004 0.000 2.165 119 Q HA 0.169 4.509 4.340 -0.000 0.000 0.245 119 Q C -0.747 175.256 176.000 0.005 0.000 0.841 119 Q CA -0.332 55.476 55.803 0.008 0.000 1.078 119 Q CB 0.277 29.031 28.738 0.027 0.000 1.169 119 Q HN 0.388 nan 8.270 nan 0.000 0.475 120 E N 1.353 121.553 120.200 -0.001 0.000 2.131 120 E HA -0.212 4.138 4.350 -0.000 0.000 0.166 120 E C -0.461 176.141 176.600 0.002 0.000 1.514 120 E CA 0.710 57.110 56.400 0.001 0.000 0.646 120 E CB -1.488 28.213 29.700 0.002 0.000 1.051 120 E HN 0.573 nan 8.360 nan 0.000 0.315 121 I N 1.776 122.347 120.570 0.002 0.000 2.775 121 I HA -0.051 4.119 4.170 -0.000 0.000 0.290 121 I C -1.318 174.800 176.117 0.001 0.000 1.203 121 I CA -1.081 60.221 61.300 0.002 0.000 1.433 121 I CB -0.111 37.889 38.000 -0.000 0.000 1.354 121 I HN 0.019 nan 8.210 nan 0.000 0.579 122 P HA 0.051 nan 4.420 nan 0.000 0.271 122 P C -0.458 176.839 177.300 -0.006 0.000 1.216 122 P CA -0.320 62.778 63.100 -0.004 0.000 0.771 122 P CB 0.437 32.132 31.700 -0.008 0.000 0.864 123 E N 3.253 123.450 120.200 -0.006 0.000 1.858 123 E HA 0.059 4.409 4.350 -0.000 0.000 0.278 123 E C 0.099 176.689 176.600 -0.017 0.000 1.172 123 E CA 0.042 56.438 56.400 -0.007 0.000 1.127 123 E CB -0.178 29.519 29.700 -0.004 0.000 1.084 123 E HN 0.292 nan 8.360 nan 0.000 0.455 124 I N 1.840 122.397 120.570 -0.021 0.000 2.519 124 I HA 0.100 4.270 4.170 -0.000 0.000 0.287 124 I C 0.820 176.910 176.117 -0.046 0.000 1.047 124 I CA -0.224 61.054 61.300 -0.037 0.000 1.381 124 I CB 0.478 38.453 38.000 -0.042 0.000 1.417 124 I HN 0.097 nan 8.210 nan 0.000 0.540 125 N N 5.730 124.392 118.700 -0.063 0.000 2.419 125 N HA 0.447 5.187 4.740 -0.000 0.000 0.277 125 N C -1.094 174.334 175.510 -0.137 0.000 1.006 125 N CA -0.485 52.517 53.050 -0.080 0.000 0.923 125 N CB 1.680 40.125 38.487 -0.069 0.000 1.140 125 N HN 0.346 nan 8.380 nan 0.000 0.488 126 L N 2.329 123.432 121.223 -0.200 0.000 2.325 126 L HA 0.352 4.692 4.340 -0.000 0.000 0.278 126 L C 0.341 176.889 176.870 -0.536 0.000 1.023 126 L CA -0.733 53.861 54.840 -0.411 0.000 0.811 126 L CB 1.596 43.297 42.059 -0.596 0.000 1.249 126 L HN 0.407 nan 8.230 nan 0.000 0.431 127 Q N 1.733 121.227 119.800 -0.511 0.000 2.296 127 Q HA 0.566 4.905 4.340 -0.000 0.000 0.257 127 Q C -1.416 174.266 176.000 -0.531 0.000 0.942 127 Q CA -0.309 55.261 55.803 -0.388 0.000 0.939 127 Q CB 0.771 29.371 28.738 -0.231 0.000 1.198 127 Q HN 0.272 nan 8.270 nan 0.000 0.429 128 F N 1.482 121.367 119.950 -0.108 0.000 2.450 128 F HA 0.250 4.777 4.527 -0.000 0.000 0.332 128 F C 0.816 176.501 175.800 -0.192 0.000 1.093 128 F CA -0.987 56.932 58.000 -0.135 0.000 1.003 128 F CB 1.587 40.513 39.000 -0.123 0.000 1.151 128 F HN 0.573 nan 8.300 nan 0.000 0.474 129 D N 1.467 121.834 120.400 -0.055 0.000 2.234 129 D HA 0.024 4.663 4.640 -0.000 0.000 0.205 129 D C 0.273 176.382 176.300 -0.318 0.000 0.962 129 D CA 1.384 55.248 54.000 -0.227 0.000 0.855 129 D CB 0.570 41.209 40.800 -0.269 0.000 0.951 129 D HN 0.414 nan 8.370 nan 0.000 0.500 130 I N -1.143 119.240 120.570 -0.311 0.000 2.827 130 I HA 0.293 4.463 4.170 -0.000 0.000 0.298 130 I C -1.616 174.397 176.117 -0.172 0.000 1.235 130 I CA -0.463 60.680 61.300 -0.262 0.000 1.021 130 I CB 2.398 40.221 38.000 -0.297 0.000 1.259 130 I HN -0.412 nan 8.210 nan 0.000 0.427 131 S N 5.433 121.089 115.700 -0.073 0.000 2.707 131 S HA 0.844 5.314 4.470 -0.000 0.000 0.303 131 S C -0.753 173.838 174.600 -0.014 0.000 1.132 131 S CA -0.501 57.658 58.200 -0.068 0.000 1.046 131 S CB 1.533 64.689 63.200 -0.073 0.000 1.004 131 S HN 0.820 nan 8.310 nan 0.000 0.483 132 A N 2.810 125.629 122.820 -0.001 0.000 2.342 132 A HA 0.792 5.111 4.320 -0.000 0.000 0.323 132 A C -0.243 177.308 177.584 -0.054 0.000 1.125 132 A CA -0.652 51.392 52.037 0.012 0.000 0.785 132 A CB 0.973 20.022 19.000 0.082 0.000 1.221 132 A HN 0.539 nan 8.150 nan 0.000 0.463 133 T N 3.383 117.902 114.554 -0.058 0.000 2.772 133 T HA 0.579 4.928 4.350 -0.000 0.000 0.288 133 T C 0.023 174.682 174.700 -0.068 0.000 0.994 133 T CA -0.018 62.030 62.100 -0.086 0.000 0.951 133 T CB -0.006 68.802 68.868 -0.100 0.000 0.933 133 T HN 0.690 nan 8.240 nan 0.000 0.447 134 I N -0.103 120.425 120.570 -0.070 0.000 3.108 134 I HA 0.801 4.971 4.170 -0.000 0.000 0.312 134 I C 0.271 176.467 176.117 0.131 0.000 1.095 134 I CA -1.287 59.985 61.300 -0.046 0.000 1.000 134 I CB 2.009 39.751 38.000 -0.431 0.000 1.229 134 I HN 0.522 nan 8.210 nan 0.000 0.454 135 S N 1.881 117.675 115.700 0.156 0.000 2.549 135 S HA 0.130 4.600 4.470 -0.000 0.000 0.286 135 S C 0.816 175.419 174.600 0.005 0.000 1.314 135 S CA 0.035 58.252 58.200 0.028 0.000 1.062 135 S CB 1.050 64.248 63.200 -0.004 0.000 0.865 135 S HN 0.697 nan 8.310 nan 0.000 0.498 136 S N 2.780 118.470 115.700 -0.016 0.000 2.382 136 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 136 S C 1.276 175.967 174.600 0.152 0.000 1.027 136 S CA 1.410 59.682 58.200 0.121 0.000 0.991 136 S CB -0.552 62.737 63.200 0.149 0.000 0.823 136 S HN 0.848 nan 8.310 nan 0.000 0.469 137 D N 1.234 121.670 120.400 0.061 0.000 2.117 137 D HA -0.022 4.618 4.640 -0.000 0.000 0.197 137 D C 2.186 178.552 176.300 0.111 0.000 0.987 137 D CA 1.241 55.280 54.000 0.065 0.000 0.829 137 D CB -0.854 39.960 40.800 0.023 0.000 0.961 137 D HN 0.427 nan 8.370 nan 0.000 0.460 138 G N -0.060 108.825 108.800 0.143 0.000 2.440 138 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 138 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 138 G C 1.575 176.630 174.900 0.260 0.000 1.154 138 G CA 0.540 45.799 45.100 0.265 0.000 0.767 138 G HN 0.316 nan 8.290 nan 0.000 0.552 139 F N 1.362 121.302 119.950 -0.017 0.000 2.102 139 F HA -0.019 4.508 4.527 -0.001 0.000 0.298 139 F C 2.636 178.472 175.800 0.060 0.000 1.105 139 F CA 2.156 60.140 58.000 -0.026 0.000 1.239 139 F CB -0.005 38.955 39.000 -0.067 0.000 0.991 139 F HN 0.083 nan 8.300 nan 0.000 0.474 140 K N 0.033 120.449 120.400 0.027 0.000 2.057 140 K HA -0.157 4.162 4.320 -0.000 0.000 0.207 140 K C 2.165 178.712 176.600 -0.089 0.000 1.049 140 K CA 1.746 57.991 56.287 -0.071 0.000 0.931 140 K CB -0.307 32.213 32.500 0.033 0.000 0.714 140 K HN 0.297 nan 8.250 nan 0.000 0.440 141 S N 0.734 116.431 115.700 -0.006 0.000 2.356 141 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 141 S C 2.094 176.688 174.600 -0.010 0.000 1.032 141 S CA 1.223 59.428 58.200 0.008 0.000 1.005 141 S CB -0.303 62.930 63.200 0.055 0.000 0.867 141 S HN 0.521 nan 8.310 nan 0.000 0.449 142 A N 1.812 124.648 122.820 0.026 0.000 1.908 142 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 142 A C 2.012 179.541 177.584 -0.091 0.000 1.181 142 A CA 1.237 53.288 52.037 0.024 0.000 0.627 142 A CB -0.627 18.490 19.000 0.195 0.000 0.818 142 A HN 0.403 nan 8.150 nan 0.000 0.445 143 I N -0.126 120.295 120.570 -0.248 0.000 2.252 143 I HA -0.128 4.041 4.170 -0.000 0.000 0.245 143 I C 2.574 178.612 176.117 -0.132 0.000 1.102 143 I CA 1.525 62.668 61.300 -0.261 0.000 1.385 143 I CB -1.513 36.210 38.000 -0.462 0.000 1.064 143 I HN 0.216 nan 8.210 nan 0.000 0.414 144 S N 0.500 116.135 115.700 -0.109 0.000 2.368 144 S HA -0.185 4.284 4.470 -0.000 0.000 0.225 144 S C 1.873 176.448 174.600 -0.042 0.000 1.030 144 S CA 1.290 59.452 58.200 -0.062 0.000 0.999 144 S CB -0.114 63.057 63.200 -0.049 0.000 0.844 144 S HN 0.478 nan 8.310 nan 0.000 0.459 145 E N 0.296 120.474 120.200 -0.037 0.000 2.051 145 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 145 E C 2.101 178.689 176.600 -0.020 0.000 0.991 145 E CA 1.172 57.558 56.400 -0.023 0.000 0.799 145 E CB -0.171 29.518 29.700 -0.019 0.000 0.748 145 E HN 0.209 nan 8.360 nan 0.000 0.449 146 V N 0.797 120.698 119.914 -0.023 0.000 2.427 146 V HA -0.202 3.917 4.120 -0.000 0.000 0.248 146 V C 2.082 178.171 176.094 -0.008 0.000 1.051 146 V CA 1.691 63.985 62.300 -0.011 0.000 1.048 146 V CB -0.191 31.627 31.823 -0.008 0.000 0.666 146 V HN 0.204 nan 8.190 nan 0.000 0.456 147 S N 0.165 115.856 115.700 -0.016 0.000 2.447 147 S HA -0.165 4.305 4.470 -0.000 0.000 0.233 147 S C 2.111 176.708 174.600 -0.006 0.000 1.006 147 S CA 1.599 59.794 58.200 -0.008 0.000 0.957 147 S CB -0.365 62.825 63.200 -0.016 0.000 0.773 147 S HN 0.891 nan 8.310 nan 0.000 0.507 148 T N 0.095 114.643 114.554 -0.009 0.000 2.915 148 T HA -0.029 4.321 4.350 -0.000 0.000 0.269 148 T C 1.597 176.295 174.700 -0.003 0.000 1.071 148 T CA 1.233 63.329 62.100 -0.007 0.000 1.132 148 T CB -0.420 68.442 68.868 -0.010 0.000 0.878 148 T HN 0.401 nan 8.240 nan 0.000 0.479 149 V N -3.316 116.598 119.914 -0.001 0.000 3.556 149 V HA 0.484 4.604 4.120 -0.000 0.000 0.287 149 V C 0.581 176.679 176.094 0.007 0.000 1.422 149 V CA 0.026 62.328 62.300 0.002 0.000 1.038 149 V CB 0.075 31.899 31.823 0.002 0.000 0.850 149 V HN 0.456 nan 8.190 nan 0.000 0.437 150 T N -0.512 114.048 114.554 0.009 0.000 2.868 150 T HA 0.429 4.779 4.350 -0.000 0.000 0.306 150 T C -0.838 173.876 174.700 0.023 0.000 1.224 150 T CA -0.088 62.021 62.100 0.016 0.000 1.012 150 T CB 2.173 71.051 68.868 0.017 0.000 1.221 150 T HN 0.181 nan 8.240 nan 0.000 0.499 151 D N 1.388 121.806 120.400 0.030 0.000 2.349 151 D HA 0.167 4.807 4.640 -0.000 0.000 0.214 151 D C 0.024 176.357 176.300 0.055 0.000 1.063 151 D CA 0.211 54.238 54.000 0.045 0.000 0.847 151 D CB 0.348 41.175 40.800 0.045 0.000 0.933 151 D HN 0.357 nan 8.370 nan 0.000 0.513 152 N N 1.105 119.829 118.700 0.041 0.000 2.706 152 N HA 0.143 4.882 4.740 -0.000 0.000 0.240 152 N C -0.817 174.716 175.510 0.039 0.000 1.039 152 N CA -0.140 52.931 53.050 0.035 0.000 0.888 152 N CB 2.255 40.751 38.487 0.014 0.000 1.128 152 N HN -0.203 nan 8.380 nan 0.000 0.512 153 V N 2.981 122.936 119.914 0.068 0.000 2.415 153 V HA 0.083 4.203 4.120 -0.000 0.000 0.267 153 V C 0.638 176.775 176.094 0.072 0.000 1.042 153 V CA -0.286 62.059 62.300 0.076 0.000 1.000 153 V CB 0.862 32.748 31.823 0.105 0.000 1.015 153 V HN 0.195 nan 8.190 nan 0.000 0.478 154 V N 6.853 126.791 119.914 0.039 0.000 2.432 154 V HA 0.290 4.410 4.120 -0.000 0.000 0.271 154 V C 0.132 176.240 176.094 0.024 0.000 1.046 154 V CA -0.258 62.053 62.300 0.019 0.000 0.945 154 V CB 1.573 33.407 31.823 0.019 0.000 0.992 154 V HN 0.616 nan 8.190 nan 0.000 0.471 155 V N 4.884 124.787 119.914 -0.019 0.000 2.459 155 V HA 0.513 4.633 4.120 -0.000 0.000 0.295 155 V C -0.122 175.914 176.094 -0.097 0.000 1.029 155 V CA -0.617 61.584 62.300 -0.165 0.000 0.874 155 V CB 1.684 33.218 31.823 -0.481 0.000 0.985 155 V HN 0.925 nan 8.190 nan 0.000 0.438 156 E N 2.332 122.575 120.200 0.071 0.000 2.234 156 E HA 0.681 5.031 4.350 -0.000 0.000 0.266 156 E C -0.408 176.365 176.600 0.289 0.000 0.877 156 E CA -0.544 55.981 56.400 0.209 0.000 0.758 156 E CB 2.110 31.888 29.700 0.130 0.000 1.170 156 E HN 0.882 nan 8.360 nan 0.000 0.415 157 G N 3.593 112.529 108.800 0.226 0.000 2.544 157 G HA2 0.444 4.404 3.960 -0.000 0.000 0.313 157 G HA3 0.444 4.404 3.960 -0.000 0.000 0.313 157 G C -0.968 173.839 174.900 -0.155 0.000 1.316 157 G CA -0.294 44.881 45.100 0.126 0.000 0.944 157 G HN 0.494 nan 8.290 nan 0.000 0.489 158 H N 0.690 119.903 119.070 0.239 0.000 2.869 158 H HA 0.336 4.892 4.556 -0.001 0.000 0.342 158 H C 0.324 175.491 175.328 -0.268 0.000 1.250 158 H CA -0.667 55.424 56.048 0.071 0.000 1.217 158 H CB 2.298 32.062 29.762 0.003 0.000 1.917 158 H HN 0.605 nan 8.280 nan 0.000 0.586 159 E N 0.023 119.808 120.200 -0.692 0.000 2.347 159 E HA -0.120 4.229 4.350 -0.000 0.000 0.196 159 E C 0.089 176.520 176.600 -0.282 0.000 1.008 159 E CA 1.157 57.009 56.400 -0.913 0.000 0.852 159 E CB 0.318 29.423 29.700 -0.991 0.000 0.783 159 E HN 0.517 nan 8.360 nan 0.000 0.505 160 D N -0.797 119.530 120.400 -0.120 0.000 2.514 160 D HA 0.003 4.643 4.640 -0.000 0.000 0.225 160 D C 0.327 176.654 176.300 0.046 0.000 1.159 160 D CA -0.172 53.807 54.000 -0.035 0.000 0.823 160 D CB 0.210 40.981 40.800 -0.049 0.000 1.097 160 D HN 0.057 nan 8.370 nan 0.000 0.519 161 R N -0.336 120.228 120.500 0.107 0.000 2.663 161 R HA 0.592 4.932 4.340 -0.000 0.000 0.267 161 R C -1.782 174.661 176.300 0.239 0.000 1.038 161 R CA -0.924 55.282 56.100 0.176 0.000 0.886 161 R CB 1.210 31.610 30.300 0.166 0.000 1.249 161 R HN 0.032 nan 8.270 nan 0.000 0.463 162 I N 2.914 123.645 120.570 0.269 0.000 2.603 162 I HA 0.501 4.671 4.170 -0.000 0.000 0.300 162 I C -1.329 174.981 176.117 0.323 0.000 1.017 162 I CA -1.474 60.006 61.300 0.300 0.000 1.098 162 I CB 1.688 39.859 38.000 0.285 0.000 1.279 162 I HN 0.582 nan 8.210 nan 0.000 0.437 163 L N 7.678 129.062 121.223 0.268 0.000 2.386 163 L HA 0.565 4.904 4.340 -0.000 0.000 0.271 163 L C -0.936 176.039 176.870 0.175 0.000 0.993 163 L CA -0.701 54.272 54.840 0.222 0.000 0.819 163 L CB 2.137 44.306 42.059 0.183 0.000 1.294 163 L HN 0.460 nan 8.230 nan 0.000 0.414 164 I N 2.747 123.425 120.570 0.181 0.000 2.362 164 I HA 0.458 4.628 4.170 -0.000 0.000 0.289 164 I C -0.469 175.695 176.117 0.078 0.000 0.994 164 I CA -0.536 60.841 61.300 0.128 0.000 1.158 164 I CB 1.725 39.827 38.000 0.169 0.000 1.315 164 I HN 0.579 nan 8.210 nan 0.000 0.451 165 K N 4.412 124.845 120.400 0.056 0.000 2.477 165 K HA 0.837 5.156 4.320 -0.000 0.000 0.255 165 K C -1.180 175.439 176.600 0.030 0.000 0.952 165 K CA -0.726 55.587 56.287 0.042 0.000 0.826 165 K CB 2.844 35.374 32.500 0.050 0.000 1.331 165 K HN 0.656 nan 8.250 nan 0.000 0.437 166 A N 2.083 124.916 122.820 0.023 0.000 2.331 166 A HA 0.476 4.796 4.320 -0.000 0.000 0.320 166 A C -1.224 176.370 177.584 0.018 0.000 1.138 166 A CA -0.672 51.376 52.037 0.018 0.000 0.790 166 A CB 0.644 19.652 19.000 0.012 0.000 1.206 166 A HN 0.743 nan 8.150 nan 0.000 0.470 167 E N 1.668 121.878 120.200 0.017 0.000 2.185 167 E HA 0.626 4.975 4.350 -0.000 0.000 0.261 167 E C 0.267 176.875 176.600 0.012 0.000 0.879 167 E CA -0.359 56.051 56.400 0.016 0.000 0.756 167 E CB 1.988 31.699 29.700 0.018 0.000 1.152 167 E HN 1.057 nan 8.360 nan 0.000 0.416 168 G N 2.435 111.242 108.800 0.011 0.000 2.566 168 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.138 168 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.138 168 G C -0.065 174.840 174.900 0.008 0.000 1.133 168 G CA -0.540 44.566 45.100 0.009 0.000 1.037 168 G HN 0.358 nan 8.290 nan 0.000 0.491 169 E N 0.429 120.633 120.200 0.007 0.000 2.204 169 E HA 0.186 4.535 4.350 -0.000 0.000 0.194 169 E C 0.667 177.270 176.600 0.005 0.000 0.989 169 E CA 1.287 57.690 56.400 0.005 0.000 0.824 169 E CB 0.085 29.788 29.700 0.005 0.000 0.756 169 E HN 0.288 nan 8.360 nan 0.000 0.477 170 S N 0.719 116.422 115.700 0.005 0.000 2.659 170 S HA 0.318 4.788 4.470 -0.000 0.000 0.312 170 S C -0.769 173.834 174.600 0.005 0.000 1.114 170 S CA -0.784 57.418 58.200 0.004 0.000 1.063 170 S CB 1.407 64.609 63.200 0.002 0.000 0.996 170 S HN 0.032 nan 8.310 nan 0.000 0.478 171 E N 2.169 122.372 120.200 0.005 0.000 2.130 171 E HA 0.471 4.821 4.350 -0.000 0.000 0.284 171 E C -0.885 175.718 176.600 0.005 0.000 1.018 171 E CA -0.490 55.915 56.400 0.008 0.000 0.817 171 E CB 1.087 30.792 29.700 0.009 0.000 1.078 171 E HN 0.309 nan 8.360 nan 0.000 0.396 172 V N 2.970 122.887 119.914 0.006 0.000 2.789 172 V HA 0.400 4.520 4.120 -0.000 0.000 0.311 172 V C -0.495 175.603 176.094 0.007 0.000 1.073 172 V CA -0.927 61.374 62.300 0.002 0.000 0.921 172 V CB 1.874 33.696 31.823 -0.001 0.000 1.009 172 V HN 0.754 nan 8.190 nan 0.000 0.426 173 E N 2.818 123.018 120.200 0.001 0.000 2.291 173 E HA 0.702 5.052 4.350 -0.000 0.000 0.276 173 E C -1.985 174.602 176.600 -0.022 0.000 0.896 173 E CA -0.790 55.614 56.400 0.007 0.000 0.774 173 E CB 2.322 32.035 29.700 0.022 0.000 1.227 173 E HN 0.307 nan 8.360 nan 0.000 0.413 174 V N 2.937 122.838 119.914 -0.022 0.000 2.384 174 V HA 0.353 4.472 4.120 -0.000 0.000 0.287 174 V C -0.188 175.815 176.094 -0.152 0.000 1.020 174 V CA -0.615 61.617 62.300 -0.114 0.000 0.850 174 V CB 1.173 32.949 31.823 -0.078 0.000 0.987 174 V HN 0.819 nan 8.190 nan 0.000 0.436 175 E N 4.124 124.156 120.200 -0.280 0.000 2.179 175 E HA 0.594 4.944 4.350 -0.000 0.000 0.275 175 E C -1.786 174.552 176.600 -0.436 0.000 0.945 175 E CA -0.624 55.664 56.400 -0.187 0.000 0.792 175 E CB 1.354 31.012 29.700 -0.070 0.000 1.125 175 E HN 0.534 nan 8.360 nan 0.000 0.397 176 F N 3.063 123.062 119.950 0.082 0.000 2.434 176 F HA 0.298 4.825 4.527 -0.001 0.000 0.355 176 F C 0.241 176.085 175.800 0.074 0.000 1.115 176 F CA -0.518 57.530 58.000 0.080 0.000 1.010 176 F CB 1.727 40.785 39.000 0.097 0.000 1.234 176 F HN 0.409 nan 8.300 nan 0.000 0.439 177 S N 2.077 117.883 115.700 0.177 0.000 2.811 177 S HA 0.445 4.914 4.470 -0.000 0.000 0.311 177 S C 0.948 175.602 174.600 0.090 0.000 1.152 177 S CA -0.892 57.379 58.200 0.118 0.000 0.864 177 S CB 1.966 65.207 63.200 0.067 0.000 1.226 177 S HN 0.622 nan 8.310 nan 0.000 0.541 178 K N 0.927 121.361 120.400 0.056 0.000 2.000 178 K HA -0.241 4.079 4.320 -0.000 0.000 0.218 178 K C 1.296 177.917 176.600 0.034 0.000 1.053 178 K CA 2.607 58.916 56.287 0.036 0.000 0.946 178 K CB -0.921 31.588 32.500 0.015 0.000 0.723 178 K HN 0.817 nan 8.250 nan 0.000 0.446 179 D N -0.449 119.965 120.400 0.024 0.000 2.317 179 D HA -0.104 4.535 4.640 -0.000 0.000 0.211 179 D C 1.743 178.056 176.300 0.022 0.000 0.966 179 D CA 1.457 55.467 54.000 0.017 0.000 0.876 179 D CB -0.328 40.476 40.800 0.007 0.000 0.927 179 D HN 0.491 nan 8.370 nan 0.000 0.519 180 T N -3.448 111.123 114.554 0.030 0.000 3.067 180 T HA 0.278 4.628 4.350 -0.000 0.000 0.261 180 T C 1.854 176.588 174.700 0.057 0.000 1.110 180 T CA 0.765 62.883 62.100 0.030 0.000 1.113 180 T CB -0.213 68.662 68.868 0.012 0.000 0.917 180 T HN 0.318 nan 8.240 nan 0.000 0.499 181 G N 0.496 109.337 108.800 0.069 0.000 2.155 181 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.257 181 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.257 181 G C 1.006 175.983 174.900 0.129 0.000 0.983 181 G CA 0.188 45.337 45.100 0.082 0.000 0.676 181 G HN 0.960 nan 8.290 nan 0.000 0.528 182 G N -0.815 108.092 108.800 0.179 0.000 2.572 182 G HA2 0.310 4.269 3.960 -0.000 0.000 0.216 182 G HA3 0.310 4.269 3.960 -0.000 0.000 0.216 182 G C 0.662 175.726 174.900 0.274 0.000 1.133 182 G CA 0.747 46.035 45.100 0.314 0.000 0.791 182 G HN 0.729 nan 8.290 nan 0.000 0.538 183 L N 1.076 122.411 121.223 0.186 0.000 2.261 183 L HA 0.341 4.681 4.340 -0.000 0.000 0.289 183 L C 1.340 178.235 176.870 0.042 0.000 1.059 183 L CA -0.257 54.651 54.840 0.114 0.000 0.816 183 L CB 1.457 43.582 42.059 0.109 0.000 1.191 183 L HN 0.018 nan 8.230 nan 0.000 0.431 184 Q N 1.902 121.689 119.800 -0.022 0.000 2.250 184 Q HA 0.061 4.401 4.340 -0.000 0.000 0.200 184 Q C -0.312 175.618 176.000 -0.116 0.000 0.941 184 Q CA 0.828 56.552 55.803 -0.131 0.000 0.872 184 Q CB 0.647 29.153 28.738 -0.387 0.000 0.965 184 Q HN 0.702 nan 8.270 nan 0.000 0.480 185 D N -1.082 119.270 120.400 -0.079 0.000 2.706 185 D HA 0.337 4.976 4.640 -0.000 0.000 0.225 185 D C -1.839 174.452 176.300 -0.015 0.000 1.241 185 D CA -0.396 53.573 54.000 -0.051 0.000 0.784 185 D CB 1.488 42.243 40.800 -0.074 0.000 1.521 185 D HN 0.091 nan 8.370 nan 0.000 0.461 186 L N 1.750 122.978 121.223 0.008 0.000 2.493 186 L HA 0.430 4.769 4.340 -0.000 0.000 0.265 186 L C -1.266 175.637 176.870 0.055 0.000 0.954 186 L CA -0.385 54.480 54.840 0.041 0.000 0.844 186 L CB 1.904 44.002 42.059 0.066 0.000 1.302 186 L HN 0.271 nan 8.230 nan 0.000 0.405 187 E N 4.608 124.843 120.200 0.058 0.000 2.102 187 E HA 0.271 4.621 4.350 -0.000 0.000 0.263 187 E C -1.661 175.000 176.600 0.101 0.000 0.894 187 E CA -0.404 56.031 56.400 0.059 0.000 0.746 187 E CB 1.854 31.560 29.700 0.009 0.000 1.129 187 E HN 0.325 nan 8.360 nan 0.000 0.416 188 F N 2.034 121.969 119.950 -0.026 0.000 2.427 188 F HA 0.283 4.809 4.527 -0.000 0.000 0.346 188 F C 0.552 176.334 175.800 -0.030 0.000 1.120 188 F CA -0.099 57.883 58.000 -0.031 0.000 1.033 188 F CB 1.515 40.509 39.000 -0.009 0.000 1.126 188 F HN 0.290 nan 8.300 nan 0.000 0.462 189 S N 3.422 118.681 115.700 -0.736 0.000 2.731 189 S HA 0.255 4.725 4.470 -0.000 0.000 0.244 189 S C -0.323 173.771 174.600 -0.844 0.000 1.084 189 S CA -0.193 57.673 58.200 -0.557 0.000 0.877 189 S CB 0.338 63.345 63.200 -0.322 0.000 0.798 189 S HN 0.573 nan 8.310 nan 0.000 0.496 190 K N 1.421 121.112 120.400 -1.181 0.000 2.546 190 K HA 0.246 4.566 4.320 -0.000 0.000 0.264 190 K C -1.846 174.396 176.600 -0.597 0.000 0.937 190 K CA -0.419 55.450 56.287 -0.697 0.000 0.833 190 K CB 1.974 34.267 32.500 -0.344 0.000 1.378 190 K HN 0.050 nan 8.250 nan 0.000 0.432 191 E N 1.605 121.757 120.200 -0.079 0.000 2.351 191 E HA 0.114 4.464 4.350 -0.000 0.000 0.266 191 E C -1.151 175.437 176.600 -0.020 0.000 1.031 191 E CA 0.299 56.780 56.400 0.135 0.000 0.911 191 E CB 0.778 30.624 29.700 0.243 0.000 0.986 191 E HN 0.422 nan 8.360 nan 0.000 0.446 192 S N 4.216 119.877 115.700 -0.064 0.000 2.566 192 S HA 0.555 5.025 4.470 -0.000 0.000 0.298 192 S C -0.905 173.811 174.600 0.194 0.000 1.083 192 S CA -0.833 57.343 58.200 -0.040 0.000 0.978 192 S CB 1.732 64.711 63.200 -0.369 0.000 1.073 192 S HN 0.388 nan 8.310 nan 0.000 0.491 193 K N 1.827 122.387 120.400 0.268 0.000 2.575 193 K HA 0.385 4.705 4.320 -0.000 0.000 0.255 193 K C -1.779 174.939 176.600 0.197 0.000 0.953 193 K CA -0.293 56.150 56.287 0.259 0.000 0.840 193 K CB 1.756 34.336 32.500 0.133 0.000 1.303 193 K HN 0.891 nan 8.250 nan 0.000 0.438 194 N N 0.363 119.142 118.700 0.133 0.000 2.961 194 N HA 0.248 4.988 4.740 -0.000 0.000 0.245 194 N C -1.790 173.541 175.510 -0.298 0.000 1.404 194 N CA -0.456 52.545 53.050 -0.081 0.000 0.880 194 N CB 1.751 40.213 38.487 -0.043 0.000 1.461 194 N HN 0.519 nan 8.380 nan 0.000 0.510 195 S N 0.499 115.902 115.700 -0.494 0.000 2.503 195 S HA 0.665 5.135 4.470 -0.000 0.000 0.301 195 S C -1.516 172.667 174.600 -0.696 0.000 1.087 195 S CA -0.439 57.510 58.200 -0.419 0.000 1.042 195 S CB 1.097 64.196 63.200 -0.168 0.000 1.043 195 S HN 0.486 nan 8.310 nan 0.000 0.489 196 Y N 0.150 120.459 120.300 0.015 0.000 2.545 196 Y HA 0.585 5.135 4.550 -0.000 0.000 0.348 196 Y C 0.568 176.506 175.900 0.062 0.000 1.002 196 Y CA -1.063 57.057 58.100 0.033 0.000 1.039 196 Y CB 1.968 40.450 38.460 0.036 0.000 1.271 196 Y HN 0.773 nan 8.280 nan 0.000 0.467 197 S N 1.173 117.021 115.700 0.247 0.000 2.515 197 S HA 0.228 4.698 4.470 -0.000 0.000 0.285 197 S C 1.086 175.833 174.600 0.245 0.000 1.265 197 S CA 0.188 58.529 58.200 0.234 0.000 1.079 197 S CB 0.385 63.771 63.200 0.311 0.000 0.877 197 S HN 0.867 nan 8.310 nan 0.000 0.493 198 A N 4.576 127.495 122.820 0.165 0.000 1.933 198 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 198 A C 2.047 179.696 177.584 0.109 0.000 1.175 198 A CA 1.619 53.726 52.037 0.117 0.000 0.628 198 A CB -0.728 18.312 19.000 0.067 0.000 0.814 198 A HN 0.979 nan 8.150 nan 0.000 0.444 199 E N -1.204 119.068 120.200 0.119 0.000 2.038 199 E HA -0.240 4.109 4.350 -0.000 0.000 0.195 199 E C 1.732 178.334 176.600 0.002 0.000 1.000 199 E CA 1.616 58.038 56.400 0.036 0.000 0.803 199 E CB -0.283 29.421 29.700 0.006 0.000 0.750 199 E HN 0.729 nan 8.360 nan 0.000 0.448 200 Y N 0.439 120.801 120.300 0.103 0.000 2.293 200 Y HA -0.085 4.465 4.550 -0.000 0.000 0.291 200 Y C 2.197 178.186 175.900 0.148 0.000 1.137 200 Y CA 0.825 59.014 58.100 0.149 0.000 1.202 200 Y CB 0.016 38.613 38.460 0.227 0.000 0.990 200 Y HN 0.084 nan 8.280 nan 0.000 0.537 201 L N -0.561 120.834 121.223 0.287 0.000 2.156 201 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 201 L C 2.189 179.106 176.870 0.078 0.000 1.095 201 L CA 1.231 56.199 54.840 0.213 0.000 0.770 201 L CB -0.318 41.859 42.059 0.197 0.000 0.914 201 L HN 0.268 nan 8.230 nan 0.000 0.439 202 D N 0.053 120.472 120.400 0.033 0.000 2.183 202 D HA -0.183 4.457 4.640 -0.000 0.000 0.203 202 D C 1.358 177.625 176.300 -0.055 0.000 0.969 202 D CA 0.905 54.892 54.000 -0.022 0.000 0.842 202 D CB 0.223 41.006 40.800 -0.029 0.000 0.957 202 D HN 0.273 nan 8.370 nan 0.000 0.484 203 D N 0.200 120.555 120.400 -0.074 0.000 2.182 203 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 203 D C 1.920 178.131 176.300 -0.149 0.000 0.986 203 D CA 0.862 54.792 54.000 -0.117 0.000 0.847 203 D CB 0.166 40.881 40.800 -0.140 0.000 0.942 203 D HN 0.302 nan 8.370 nan 0.000 0.467 204 V N -1.943 117.861 119.914 -0.183 0.000 3.483 204 V HA 0.209 4.329 4.120 -0.000 0.000 0.301 204 V C 1.847 177.852 176.094 -0.149 0.000 1.389 204 V CA -0.025 62.120 62.300 -0.259 0.000 1.101 204 V CB -0.518 30.963 31.823 -0.570 0.000 0.971 204 V HN 0.017 nan 8.190 nan 0.000 0.434 205 L N 1.716 122.893 121.223 -0.076 0.000 2.265 205 L HA -0.114 4.226 4.340 -0.000 0.000 0.215 205 L C 2.911 179.730 176.870 -0.085 0.000 1.117 205 L CA 1.791 56.613 54.840 -0.030 0.000 0.782 205 L CB -0.517 41.526 42.059 -0.028 0.000 0.914 205 L HN 0.686 nan 8.230 nan 0.000 0.441 206 S N 0.034 115.659 115.700 -0.126 0.000 2.440 206 S HA -0.153 4.316 4.470 -0.000 0.000 0.238 206 S C 1.825 176.283 174.600 -0.237 0.000 1.010 206 S CA 0.840 58.952 58.200 -0.147 0.000 0.972 206 S CB -0.577 62.545 63.200 -0.129 0.000 0.774 206 S HN 0.452 nan 8.310 nan 0.000 0.501 207 L N 2.055 123.062 121.223 -0.360 0.000 2.275 207 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 207 L C 2.974 179.298 176.870 -0.911 0.000 1.119 207 L CA 1.398 55.814 54.840 -0.707 0.000 0.790 207 L CB -1.403 40.069 42.059 -0.979 0.000 0.919 207 L HN 0.578 nan 8.230 nan 0.000 0.443 208 T N -3.331 110.957 114.554 -0.443 0.000 3.077 208 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 208 T C 1.535 176.184 174.700 -0.086 0.000 1.146 208 T CA 0.725 62.774 62.100 -0.086 0.000 1.091 208 T CB -0.197 68.764 68.868 0.155 0.000 0.892 208 T HN 0.343 nan 8.240 nan 0.000 0.533 209 K N 0.373 120.675 120.400 -0.163 0.000 2.426 209 K HA 0.301 4.621 4.320 -0.000 0.000 0.193 209 K C 1.717 178.248 176.600 -0.113 0.000 1.028 209 K CA 0.141 56.361 56.287 -0.111 0.000 1.047 209 K CB -0.005 32.433 32.500 -0.103 0.000 0.821 209 K HN 0.401 nan 8.250 nan 0.000 0.513 210 L N 0.734 121.857 121.223 -0.168 0.000 2.341 210 L HA -0.014 4.326 4.340 -0.000 0.000 0.214 210 L C 0.887 177.726 176.870 -0.052 0.000 1.115 210 L CA 0.257 55.021 54.840 -0.127 0.000 0.820 210 L CB -0.043 41.897 42.059 -0.198 0.000 0.944 210 L HN 0.058 nan 8.230 nan 0.000 0.452 211 S N -3.264 112.433 115.700 -0.005 0.000 2.579 211 S HA 0.310 4.779 4.470 -0.000 0.000 0.272 211 S C -0.164 174.421 174.600 -0.025 0.000 1.141 211 S CA -0.875 57.337 58.200 0.020 0.000 0.843 211 S CB 1.824 65.072 63.200 0.081 0.000 1.122 211 S HN -0.107 nan 8.310 nan 0.000 0.468 212 D N -0.139 120.200 120.400 -0.102 0.000 2.224 212 D HA 0.133 4.772 4.640 -0.000 0.000 0.205 212 D C -0.462 175.486 176.300 -0.587 0.000 0.965 212 D CA 1.639 55.427 54.000 -0.354 0.000 0.852 212 D CB -0.086 40.445 40.800 -0.447 0.000 0.947 212 D HN 0.565 nan 8.370 nan 0.000 0.494 213 Y N -1.011 119.289 120.300 -0.001 0.000 2.499 213 Y HA 0.456 5.005 4.550 -0.000 0.000 0.347 213 Y C -0.237 175.583 175.900 -0.133 0.000 0.987 213 Y CA -1.146 56.923 58.100 -0.051 0.000 1.044 213 Y CB 2.225 40.652 38.460 -0.056 0.000 1.245 213 Y HN -0.397 nan 8.280 nan 0.000 0.461 214 V N 3.646 123.509 119.914 -0.085 0.000 2.448 214 V HA 0.455 4.575 4.120 -0.000 0.000 0.295 214 V C -0.896 174.986 176.094 -0.354 0.000 1.025 214 V CA -0.950 61.076 62.300 -0.457 0.000 0.859 214 V CB 1.442 32.816 31.823 -0.748 0.000 0.988 214 V HN 0.766 nan 8.190 nan 0.000 0.431 215 K N 7.110 127.317 120.400 -0.322 0.000 2.262 215 K HA 0.520 4.840 4.320 -0.000 0.000 0.282 215 K C -0.978 175.452 176.600 -0.283 0.000 1.066 215 K CA -0.451 55.723 56.287 -0.189 0.000 0.901 215 K CB 0.658 33.153 32.500 -0.008 0.000 1.089 215 K HN 0.727 nan 8.250 nan 0.000 0.476 216 I N 2.887 123.301 120.570 -0.261 0.000 2.354 216 I HA 0.187 4.357 4.170 -0.000 0.000 0.292 216 I C -0.401 175.623 176.117 -0.155 0.000 0.989 216 I CA -0.484 60.660 61.300 -0.259 0.000 1.188 216 I CB 1.943 39.808 38.000 -0.226 0.000 1.342 216 I HN 0.471 nan 8.210 nan 0.000 0.457 217 S N 6.145 121.669 115.700 -0.294 0.000 2.538 217 S HA 0.851 5.321 4.470 -0.000 0.000 0.288 217 S C -0.774 173.599 174.600 -0.379 0.000 1.108 217 S CA -0.574 57.334 58.200 -0.486 0.000 0.971 217 S CB 1.837 64.353 63.200 -1.141 0.000 1.041 217 S HN 0.553 nan 8.310 nan 0.000 0.483 218 F N -0.722 119.064 119.950 -0.273 0.000 3.250 218 F HA 0.944 5.470 4.527 -0.000 0.000 0.326 218 F C -0.301 175.648 175.800 0.248 0.000 1.154 218 F CA -0.735 57.324 58.000 0.099 0.000 0.870 218 F CB 0.637 39.689 39.000 0.086 0.000 1.476 218 F HN 0.850 nan 8.300 nan 0.000 0.491 219 G N 0.011 108.958 108.800 0.245 0.000 2.506 219 G HA2 0.414 4.373 3.960 -0.000 0.000 0.292 219 G HA3 0.414 4.373 3.960 -0.000 0.000 0.292 219 G C -2.394 172.617 174.900 0.184 0.000 1.425 219 G CA -1.306 43.812 45.100 0.030 0.000 0.788 219 G HN 0.841 nan 8.290 nan 0.000 0.490 220 N N 0.814 119.562 118.700 0.080 0.000 2.447 220 N HA 0.360 5.100 4.740 -0.000 0.000 0.263 220 N C 0.436 175.984 175.510 0.062 0.000 1.226 220 N CA 0.241 53.337 53.050 0.078 0.000 0.906 220 N CB 0.791 39.298 38.487 0.033 0.000 1.060 220 N HN 0.639 nan 8.380 nan 0.000 0.468 221 Q N -1.429 118.408 119.800 0.061 0.000 2.406 221 Q HA -0.225 4.114 4.340 -0.000 0.000 0.236 221 Q C -0.868 175.176 176.000 0.073 0.000 0.799 221 Q CA 1.360 57.189 55.803 0.043 0.000 1.286 221 Q CB -0.758 27.988 28.738 0.014 0.000 1.615 221 Q HN 0.548 nan 8.270 nan 0.000 0.621 222 K N 0.538 121.025 120.400 0.144 0.000 2.118 222 K HA 0.534 4.854 4.320 -0.000 0.000 0.254 222 K C -2.322 174.484 176.600 0.343 0.000 0.961 222 K CA -1.971 54.429 56.287 0.188 0.000 0.876 222 K CB 0.970 33.587 32.500 0.196 0.000 1.077 222 K HN -0.084 nan 8.250 nan 0.000 0.440 223 P HA 0.147 nan 4.420 nan 0.000 0.276 223 P C -0.532 176.927 177.300 0.265 0.000 1.261 223 P CA -0.706 62.595 63.100 0.335 0.000 0.800 223 P CB 0.588 32.397 31.700 0.182 0.000 1.066 224 L N 1.052 122.161 121.223 -0.190 0.000 2.292 224 L HA 0.348 4.688 4.340 -0.000 0.000 0.284 224 L C -0.016 176.672 176.870 -0.304 0.000 1.065 224 L CA 0.077 54.618 54.840 -0.499 0.000 0.806 224 L CB 0.351 41.659 42.059 -1.252 0.000 1.175 224 L HN 0.334 nan 8.230 nan 0.000 0.431 225 Q N 5.134 124.722 119.800 -0.353 0.000 2.330 225 Q HA 0.519 4.858 4.340 -0.000 0.000 0.269 225 Q C -1.830 173.997 176.000 -0.288 0.000 1.022 225 Q CA -0.651 54.968 55.803 -0.306 0.000 0.796 225 Q CB 1.470 29.949 28.738 -0.433 0.000 1.271 225 Q HN 0.716 nan 8.270 nan 0.000 0.450 226 L N 4.382 125.509 121.223 -0.160 0.000 2.305 226 L HA 0.522 4.862 4.340 -0.000 0.000 0.284 226 L C -0.842 175.909 176.870 -0.199 0.000 1.013 226 L CA -0.747 53.921 54.840 -0.286 0.000 0.819 226 L CB 1.027 42.962 42.059 -0.208 0.000 1.227 226 L HN 0.548 nan 8.230 nan 0.000 0.417 227 F N 4.066 123.691 119.950 -0.542 0.000 2.449 227 F HA 0.562 5.089 4.527 -0.000 0.000 0.342 227 F C -1.110 174.376 175.800 -0.523 0.000 1.127 227 F CA -0.935 56.852 58.000 -0.355 0.000 0.975 227 F CB 1.017 39.886 39.000 -0.219 0.000 1.146 227 F HN 0.131 nan 8.300 nan 0.000 0.444 228 F N 4.792 124.348 119.950 -0.656 0.000 2.325 228 F HA 0.288 4.815 4.527 -0.001 0.000 0.369 228 F C 0.069 175.414 175.800 -0.758 0.000 1.095 228 F CA -0.742 56.931 58.000 -0.544 0.000 1.082 228 F CB 0.971 39.800 39.000 -0.284 0.000 1.289 228 F HN 0.440 nan 8.300 nan 0.000 0.462 229 N N 4.510 122.870 118.700 -0.566 0.000 2.469 229 N HA 0.373 5.112 4.740 -0.000 0.000 0.239 229 N C -0.621 174.818 175.510 -0.119 0.000 1.053 229 N CA -0.274 52.549 53.050 -0.379 0.000 0.937 229 N CB 0.513 38.882 38.487 -0.197 0.000 1.163 229 N HN 0.447 nan 8.380 nan 0.000 0.509 230 M N 1.397 120.944 119.600 -0.089 0.000 2.255 230 M HA 0.161 4.640 4.480 -0.000 0.000 0.336 230 M C 0.505 176.799 176.300 -0.010 0.000 1.135 230 M CA -0.131 55.147 55.300 -0.036 0.000 1.145 230 M CB 0.920 33.496 32.600 -0.040 0.000 1.473 230 M HN 0.388 nan 8.290 nan 0.000 0.462 231 E N 1.081 121.282 120.200 0.001 0.000 2.773 231 E HA 0.174 4.523 4.350 -0.000 0.000 0.302 231 E C 0.749 177.357 176.600 0.014 0.000 1.574 231 E CA -0.209 56.198 56.400 0.012 0.000 1.775 231 E CB -0.428 29.279 29.700 0.012 0.000 1.413 231 E HN 0.982 nan 8.360 nan 0.000 0.471 232 G N -0.546 108.263 108.800 0.015 0.000 3.934 232 G HA2 0.297 4.257 3.960 -0.000 0.000 0.212 232 G HA3 0.297 4.257 3.960 -0.000 0.000 0.212 232 G C 0.849 175.763 174.900 0.024 0.000 1.126 232 G CA -0.073 45.039 45.100 0.021 0.000 0.877 232 G HN 0.450 nan 8.290 nan 0.000 0.556 233 G N -0.478 108.336 108.800 0.024 0.000 2.194 233 G HA2 0.079 4.039 3.960 -0.000 0.000 0.236 233 G HA3 0.079 4.039 3.960 -0.000 0.000 0.236 233 G C 0.951 175.869 174.900 0.030 0.000 0.987 233 G CA 0.335 45.456 45.100 0.033 0.000 0.635 233 G HN 1.443 nan 8.290 nan 0.000 0.520 234 G N -0.084 108.721 108.800 0.008 0.000 2.491 234 G HA2 0.465 4.425 3.960 -0.000 0.000 0.238 234 G HA3 0.465 4.425 3.960 -0.000 0.000 0.238 234 G C -0.258 174.632 174.900 -0.016 0.000 1.277 234 G CA 0.595 45.690 45.100 -0.008 0.000 0.851 234 G HN 0.467 nan 8.290 nan 0.000 0.573 235 K N 0.202 120.603 120.400 0.003 0.000 2.565 235 K HA 0.530 4.850 4.320 -0.000 0.000 0.249 235 K C -1.044 175.577 176.600 0.034 0.000 0.958 235 K CA -0.427 55.868 56.287 0.014 0.000 0.806 235 K CB 2.362 34.964 32.500 0.169 0.000 1.194 235 K HN 0.298 nan 8.250 nan 0.000 0.434 236 V N 2.766 122.679 119.914 -0.002 0.000 2.531 236 V HA 0.578 4.697 4.120 -0.000 0.000 0.301 236 V C -0.777 175.455 176.094 0.229 0.000 1.034 236 V CA -0.717 61.645 62.300 0.103 0.000 0.865 236 V CB 2.163 34.016 31.823 0.050 0.000 0.995 236 V HN 0.813 nan 8.190 nan 0.000 0.424 237 T N 4.326 119.044 114.554 0.272 0.000 2.841 237 T HA 0.570 4.920 4.350 -0.000 0.000 0.283 237 T C -1.418 173.471 174.700 0.315 0.000 1.000 237 T CA -0.433 61.858 62.100 0.319 0.000 0.977 237 T CB 1.472 70.513 68.868 0.287 0.000 0.979 237 T HN 0.516 nan 8.240 nan 0.000 0.446 238 Y N 3.008 123.398 120.300 0.150 0.000 2.350 238 Y HA 0.710 5.260 4.550 -0.000 0.000 0.338 238 Y C -1.546 174.387 175.900 0.054 0.000 0.961 238 Y CA -1.756 56.409 58.100 0.109 0.000 1.100 238 Y CB 1.167 39.715 38.460 0.146 0.000 1.179 238 Y HN 0.557 nan 8.280 nan 0.000 0.454 239 L N 7.566 128.533 121.223 -0.425 0.000 2.349 239 L HA 0.640 4.980 4.340 -0.000 0.000 0.278 239 L C -2.157 174.388 176.870 -0.543 0.000 0.996 239 L CA -0.755 53.882 54.840 -0.338 0.000 0.825 239 L CB 1.515 43.505 42.059 -0.116 0.000 1.243 239 L HN 0.658 nan 8.230 nan 0.000 0.412 240 L N 5.252 126.225 121.223 -0.418 0.000 2.376 240 L HA 0.871 5.211 4.340 -0.000 0.000 0.275 240 L C -0.096 176.736 176.870 -0.063 0.000 0.987 240 L CA -0.264 54.381 54.840 -0.324 0.000 0.828 240 L CB 1.572 43.467 42.059 -0.272 0.000 1.249 240 L HN 0.762 nan 8.230 nan 0.000 0.409 241 A N 6.213 129.015 122.820 -0.029 0.000 2.520 241 A HA 0.484 4.804 4.320 -0.000 0.000 0.235 241 A C -2.285 175.423 177.584 0.206 0.000 1.065 241 A CA -0.651 51.428 52.037 0.069 0.000 0.764 241 A CB -0.909 18.086 19.000 -0.008 0.000 1.002 241 A HN 0.672 nan 8.150 nan 0.000 0.502 242 P HA 0.026 nan 4.420 nan 0.000 0.268 242 P C -0.139 177.134 177.300 -0.044 0.000 1.208 242 P CA -0.086 62.999 63.100 -0.025 0.000 0.777 242 P CB 0.415 32.071 31.700 -0.074 0.000 0.875 243 K N 2.537 122.867 120.400 -0.117 0.000 2.448 243 K HA 0.146 4.465 4.320 -0.000 0.000 0.278 243 K C -0.052 176.525 176.600 -0.038 0.000 1.009 243 K CA 0.220 56.479 56.287 -0.046 0.000 0.995 243 K CB 0.025 32.497 32.500 -0.046 0.000 0.917 243 K HN 0.262 nan 8.250 nan 0.000 0.481 244 V N 0.000 119.906 119.914 -0.013 0.000 2.409 244 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 244 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 244 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556