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 1izz_1_A DATA FIRST_RESID 6 DATA SEQUENCE SKNPQVDIAE DNAFFPSEYS LSQYTSPVSD LDGVDYPKPY RGKHKILVIA DATA SEQUENCE ADERYLPTDN GKLFSTGNHP IETLLPLYHL HAAGFEFEVA TISGLMTKFE DATA SEQUENCE YWAMPQKDEK VMPFFEQHKS LFRNPKKLAD VVASLNADSE YAAIFVPGGH DATA SEQUENCE GALIGLPESQ DVAAALQWAI KNDRFVISLD HGPAAFLALR HGDNPLNGYS DATA SEQUENCE ICAFPDAADK QTPEIGYMPG HLTWYFGEEL KKMGMNIIND DITGRVHKDR DATA SEQUENCE KLLTGDSPFA ANALGKLAAQ EMLAAY 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.642 174.600 0.070 0.000 1.055 6 S CA 0.000 58.235 58.200 0.058 0.000 1.107 6 S CB 0.000 63.228 63.200 0.046 0.000 0.593 7 K N 1.687 122.081 120.400 -0.010 0.000 2.514 7 K HA 0.240 4.600 4.320 0.065 0.000 0.207 7 K C -0.645 175.943 176.600 -0.020 0.000 1.035 7 K CA -0.231 56.037 56.287 -0.032 0.000 1.113 7 K CB 0.049 32.441 32.500 -0.181 0.000 0.846 7 K HN 0.423 nan 8.250 nan 0.000 0.491 8 N N 1.988 120.686 118.700 -0.004 0.000 2.456 8 N HA 0.209 4.988 4.740 0.065 0.000 0.288 8 N C -2.857 172.654 175.510 0.002 0.000 1.059 8 N CA -1.757 51.279 53.050 -0.022 0.000 0.946 8 N CB 0.772 39.253 38.487 -0.011 0.000 1.150 8 N HN -0.165 nan 8.380 nan 0.000 0.479 9 P HA -0.041 nan 4.420 nan 0.000 0.264 9 P C -0.792 176.643 177.300 0.224 0.000 1.183 9 P CA 0.246 63.357 63.100 0.019 0.000 0.763 9 P CB 0.411 31.984 31.700 -0.211 0.000 0.807 10 Q N 1.539 121.496 119.800 0.262 0.000 2.279 10 Q HA 0.260 4.640 4.340 0.065 0.000 0.256 10 Q C -0.295 175.876 176.000 0.284 0.000 0.937 10 Q CA -0.888 55.090 55.803 0.292 0.000 0.933 10 Q CB 0.863 29.768 28.738 0.279 0.000 1.189 10 Q HN 0.231 nan 8.270 nan 0.000 0.417 11 V N 2.704 122.713 119.914 0.159 0.000 2.694 11 V HA -0.087 4.072 4.120 0.065 0.000 0.306 11 V C 0.368 176.295 176.094 -0.278 0.000 1.054 11 V CA 0.462 62.617 62.300 -0.242 0.000 1.161 11 V CB 0.665 32.368 31.823 -0.199 0.000 0.916 11 V HN 0.735 nan 8.190 nan 0.000 0.490 12 D N 4.254 124.289 120.400 -0.607 0.000 2.485 12 D HA 0.284 4.963 4.640 0.065 0.000 0.221 12 D C 0.909 177.038 176.300 -0.285 0.000 1.112 12 D CA -0.131 53.468 54.000 -0.668 0.000 0.911 12 D CB 1.155 41.339 40.800 -1.027 0.000 1.019 12 D HN 0.449 nan 8.370 nan 0.000 0.516 13 I N 2.982 123.492 120.570 -0.100 0.000 2.597 13 I HA -0.206 4.004 4.170 0.065 0.000 0.262 13 I C 2.151 178.227 176.117 -0.069 0.000 1.194 13 I CA 2.080 63.337 61.300 -0.073 0.000 1.437 13 I CB -1.213 36.785 38.000 -0.003 0.000 1.096 13 I HN 0.598 nan 8.210 nan 0.000 0.451 14 A N -0.490 122.306 122.820 -0.041 0.000 1.897 14 A HA 0.154 4.513 4.320 0.065 0.000 0.215 14 A C 1.531 179.038 177.584 -0.127 0.000 1.181 14 A CA 1.432 53.456 52.037 -0.022 0.000 0.620 14 A CB -0.124 18.932 19.000 0.093 0.000 0.821 14 A HN 0.780 nan 8.150 nan 0.000 0.443 15 E N -0.149 119.901 120.200 -0.251 0.000 2.264 15 E HA 0.420 4.810 4.350 0.065 0.000 0.260 15 E C -1.193 175.204 176.600 -0.338 0.000 0.961 15 E CA -0.871 55.273 56.400 -0.427 0.000 0.834 15 E CB 0.967 30.074 29.700 -0.988 0.000 1.230 15 E HN 0.141 nan 8.360 nan 0.000 0.412 16 D N 1.661 121.881 120.400 -0.299 0.000 2.383 16 D HA 0.058 4.738 4.640 0.065 0.000 0.252 16 D C -0.245 175.930 176.300 -0.208 0.000 1.166 16 D CA 0.638 54.513 54.000 -0.209 0.000 0.879 16 D CB 0.105 40.817 40.800 -0.147 0.000 1.164 16 D HN 0.565 nan 8.370 nan 0.000 0.462 17 N N 1.619 120.197 118.700 -0.204 0.000 2.716 17 N HA -0.230 4.549 4.740 0.065 0.000 0.250 17 N C -1.283 174.095 175.510 -0.220 0.000 1.033 17 N CA 0.753 53.708 53.050 -0.159 0.000 0.727 17 N CB -0.669 37.833 38.487 0.024 0.000 0.950 17 N HN 0.490 nan 8.380 nan 0.000 0.541 18 A N 0.452 122.972 122.820 -0.500 0.000 2.325 18 A HA 0.815 5.174 4.320 0.065 0.000 0.333 18 A C -0.584 176.546 177.584 -0.757 0.000 1.155 18 A CA -0.282 51.535 52.037 -0.367 0.000 0.814 18 A CB 0.791 19.630 19.000 -0.269 0.000 1.206 18 A HN 0.208 nan 8.150 nan 0.000 0.482 19 F N 0.337 120.219 119.950 -0.115 0.000 2.578 19 F HA 0.620 5.190 4.527 0.073 0.000 0.311 19 F C -0.577 175.131 175.800 -0.152 0.000 1.094 19 F CA -0.441 57.465 58.000 -0.156 0.000 0.923 19 F CB 1.828 40.810 39.000 -0.029 0.000 1.230 19 F HN 0.491 nan 8.300 nan 0.000 0.450 20 F N 1.785 121.804 119.950 0.114 0.000 2.380 20 F HA 0.589 5.122 4.527 0.009 0.000 0.319 20 F C -1.968 173.689 175.800 -0.238 0.000 1.113 20 F CA -2.523 55.367 58.000 -0.182 0.000 1.056 20 F CB 0.072 38.931 39.000 -0.235 0.000 1.289 20 F HN 0.175 nan 8.300 nan 0.000 0.515 21 P HA 0.033 nan 4.420 nan 0.000 0.271 21 P C -0.735 176.472 177.300 -0.155 0.000 1.238 21 P CA -0.249 62.602 63.100 -0.415 0.000 0.794 21 P CB 0.336 31.484 31.700 -0.919 0.000 0.959 22 S N -0.983 114.680 115.700 -0.062 0.000 2.592 22 S HA 0.329 4.839 4.470 0.065 0.000 0.271 22 S C 1.596 176.223 174.600 0.045 0.000 1.326 22 S CA 0.158 58.378 58.200 0.033 0.000 1.024 22 S CB 0.398 63.650 63.200 0.087 0.000 0.921 22 S HN 0.480 nan 8.310 nan 0.000 0.527 23 E N 1.416 121.655 120.200 0.065 0.000 2.118 23 E HA -0.154 4.235 4.350 0.065 0.000 0.195 23 E C 1.650 178.294 176.600 0.072 0.000 0.992 23 E CA 1.886 58.319 56.400 0.055 0.000 0.804 23 E CB -1.464 28.273 29.700 0.061 0.000 0.741 23 E HN 0.928 nan 8.360 nan 0.000 0.458 24 Y N 2.134 122.433 120.300 -0.000 0.000 2.089 24 Y HA -0.245 4.342 4.550 0.062 0.000 0.282 24 Y C 2.970 178.863 175.900 -0.013 0.000 1.139 24 Y CA 3.054 61.150 58.100 -0.007 0.000 1.123 24 Y CB -0.429 38.027 38.460 -0.006 0.000 0.980 24 Y HN 0.333 nan 8.280 nan 0.000 0.493 25 S N 0.596 116.408 115.700 0.186 0.000 2.365 25 S HA -0.272 4.237 4.470 0.065 0.000 0.225 25 S C 2.034 176.666 174.600 0.052 0.000 1.039 25 S CA 1.838 60.126 58.200 0.146 0.000 1.033 25 S CB -1.316 62.128 63.200 0.407 0.000 0.887 25 S HN 0.561 nan 8.310 nan 0.000 0.447 26 L N 2.186 123.442 121.223 0.054 0.000 2.127 26 L HA -0.096 4.284 4.340 0.065 0.000 0.211 26 L C 2.955 179.846 176.870 0.036 0.000 1.089 26 L CA 1.545 56.435 54.840 0.084 0.000 0.757 26 L CB -0.945 41.136 42.059 0.038 0.000 0.899 26 L HN 0.622 nan 8.230 nan 0.000 0.434 27 S N -1.885 113.765 115.700 -0.082 0.000 2.562 27 S HA -0.100 4.409 4.470 0.065 0.000 0.221 27 S C 1.758 176.238 174.600 -0.199 0.000 0.975 27 S CA 0.228 58.359 58.200 -0.116 0.000 0.918 27 S CB 0.218 63.329 63.200 -0.149 0.000 0.772 27 S HN 0.296 nan 8.310 nan 0.000 0.531 28 Q N -0.193 119.411 119.800 -0.327 0.000 2.373 28 Q HA 0.307 4.687 4.340 0.065 0.000 0.210 28 Q C 0.061 175.824 176.000 -0.395 0.000 0.913 28 Q CA 0.832 56.318 55.803 -0.529 0.000 0.911 28 Q CB 0.127 28.314 28.738 -0.917 0.000 1.040 28 Q HN 0.713 nan 8.270 nan 0.000 0.521 29 Y N -1.259 119.166 120.300 0.208 0.000 2.675 29 Y HA 0.352 4.940 4.550 0.064 0.000 0.248 29 Y C 0.114 176.176 175.900 0.270 0.000 1.161 29 Y CA -0.036 58.254 58.100 0.317 0.000 1.203 29 Y CB 0.469 39.172 38.460 0.405 0.000 1.262 29 Y HN -0.008 nan 8.280 nan 0.000 0.544 30 T N -3.530 111.213 114.554 0.315 0.000 2.716 30 T HA 0.823 5.212 4.350 0.065 0.000 0.286 30 T C -0.519 174.266 174.700 0.141 0.000 1.052 30 T CA -0.830 61.412 62.100 0.236 0.000 1.024 30 T CB 2.337 71.353 68.868 0.247 0.000 1.349 30 T HN -0.091 nan 8.240 nan 0.000 0.525 31 S N -0.697 115.058 115.700 0.091 0.000 2.597 31 S HA 0.514 5.024 4.470 0.065 0.000 0.274 31 S C -2.509 172.103 174.600 0.020 0.000 1.132 31 S CA -0.821 57.411 58.200 0.054 0.000 0.835 31 S CB 1.153 64.390 63.200 0.062 0.000 1.092 31 S HN 0.554 nan 8.310 nan 0.000 0.457 32 P HA 0.025 nan 4.420 nan 0.000 0.218 32 P C 0.229 177.518 177.300 -0.019 0.000 1.149 32 P CA 1.058 64.152 63.100 -0.009 0.000 0.817 32 P CB -0.044 31.652 31.700 -0.006 0.000 0.785 33 V N -4.690 115.218 119.914 -0.009 0.000 3.046 33 V HA 0.753 4.912 4.120 0.065 0.000 0.316 33 V C 0.071 176.156 176.094 -0.014 0.000 1.104 33 V CA -0.909 61.380 62.300 -0.019 0.000 1.006 33 V CB 1.692 33.507 31.823 -0.014 0.000 1.058 33 V HN 0.017 nan 8.190 nan 0.000 0.440 34 S N 0.272 115.953 115.700 -0.033 0.000 2.745 34 S HA 0.507 5.016 4.470 0.065 0.000 0.292 34 S C 0.016 174.609 174.600 -0.012 0.000 1.127 34 S CA 0.024 58.208 58.200 -0.027 0.000 1.007 34 S CB 1.529 64.691 63.200 -0.063 0.000 1.165 34 S HN 0.972 nan 8.310 nan 0.000 0.544 35 D N -0.005 120.397 120.400 0.003 0.000 2.501 35 D HA 0.142 4.821 4.640 0.065 0.000 0.226 35 D C 0.112 176.425 176.300 0.022 0.000 1.198 35 D CA -0.480 53.533 54.000 0.023 0.000 0.830 35 D CB -0.344 40.490 40.800 0.057 0.000 1.014 35 D HN 0.312 nan 8.370 nan 0.000 0.496 36 L N 2.036 123.247 121.223 -0.020 0.000 2.700 36 L HA 0.011 4.390 4.340 0.065 0.000 0.272 36 L C 0.496 177.373 176.870 0.012 0.000 1.176 36 L CA 0.743 55.570 54.840 -0.021 0.000 0.961 36 L CB -0.054 41.882 42.059 -0.206 0.000 1.249 36 L HN -0.101 nan 8.230 nan 0.000 0.487 37 D N 3.086 123.546 120.400 0.101 0.000 2.714 37 D HA 0.236 4.915 4.640 0.065 0.000 0.259 37 D C 0.315 176.656 176.300 0.069 0.000 1.242 37 D CA 0.709 54.757 54.000 0.080 0.000 1.106 37 D CB 0.074 40.930 40.800 0.093 0.000 0.931 37 D HN 0.531 nan 8.370 nan 0.000 0.231 38 G N 0.586 109.453 108.800 0.113 0.000 2.690 38 G HA2 0.315 4.314 3.960 0.065 0.000 0.294 38 G HA3 0.315 4.314 3.960 0.065 0.000 0.294 38 G C 0.496 175.369 174.900 -0.045 0.000 0.793 38 G CA -0.096 45.022 45.100 0.030 0.000 1.818 38 G HN 0.255 nan 8.290 nan 0.000 0.515 39 V N -0.874 118.945 119.914 -0.158 0.000 3.110 39 V HA 0.504 4.663 4.120 0.065 0.000 0.368 39 V C 0.501 176.365 176.094 -0.383 0.000 1.332 39 V CA -0.286 61.847 62.300 -0.279 0.000 1.287 39 V CB -0.914 30.831 31.823 -0.131 0.000 1.277 39 V HN 0.475 nan 8.190 nan 0.000 0.502 40 D N -0.140 119.938 120.400 -0.536 0.000 2.233 40 D HA 0.676 5.355 4.640 0.065 0.000 0.240 40 D C -1.235 174.643 176.300 -0.702 0.000 1.074 40 D CA -0.456 53.294 54.000 -0.418 0.000 0.838 40 D CB 1.125 41.792 40.800 -0.221 0.000 1.124 40 D HN 0.439 nan 8.370 nan 0.000 0.475 41 Y N 2.318 122.622 120.300 0.006 0.000 2.594 41 Y HA 0.313 4.902 4.550 0.065 0.000 0.338 41 Y C -1.301 174.600 175.900 0.003 0.000 1.019 41 Y CA -1.992 56.116 58.100 0.013 0.000 1.306 41 Y CB 2.081 40.550 38.460 0.015 0.000 1.094 41 Y HN 0.405 nan 8.280 nan 0.000 0.534 42 P HA -0.147 nan 4.420 nan 0.000 0.214 42 P C 0.313 177.654 177.300 0.067 0.000 1.163 42 P CA 1.325 64.463 63.100 0.063 0.000 0.883 42 P CB 0.354 32.081 31.700 0.044 0.000 0.788 43 K N 2.127 122.579 120.400 0.086 0.000 2.459 43 K HA 0.399 4.758 4.320 0.065 0.000 0.218 43 K C -2.096 174.538 176.600 0.057 0.000 1.067 43 K CA -1.788 54.534 56.287 0.057 0.000 1.045 43 K CB -0.767 31.765 32.500 0.053 0.000 1.623 43 K HN 0.349 nan 8.250 nan 0.000 0.509 44 P HA 0.107 nan 4.420 nan 0.000 0.273 44 P C -0.452 176.809 177.300 -0.065 0.000 1.250 44 P CA -0.454 62.634 63.100 -0.019 0.000 0.793 44 P CB 0.448 32.129 31.700 -0.032 0.000 1.011 45 Y N 1.334 121.434 120.300 -0.333 0.000 2.379 45 Y HA 0.149 4.738 4.550 0.065 0.000 0.337 45 Y C 1.266 176.958 175.900 -0.346 0.000 1.238 45 Y CA 0.154 57.988 58.100 -0.444 0.000 1.405 45 Y CB 0.646 38.475 38.460 -1.051 0.000 1.310 45 Y HN 0.235 nan 8.280 nan 0.000 0.569 46 R N 3.226 123.118 120.500 -1.012 0.000 2.549 46 R HA 0.231 4.610 4.340 0.065 0.000 0.361 46 R C 0.418 176.179 176.300 -0.900 0.000 0.969 46 R CA 0.377 56.019 56.100 -0.763 0.000 1.158 46 R CB 0.461 30.537 30.300 -0.374 0.000 1.456 46 R HN 0.927 nan 8.270 nan 0.000 0.540 47 G N 0.353 108.124 108.800 -1.715 0.000 2.516 47 G HA2 -0.000 3.999 3.960 0.065 0.000 0.276 47 G HA3 -0.000 3.999 3.960 0.065 0.000 0.276 47 G C 0.614 175.324 174.900 -0.317 0.000 1.390 47 G CA -0.207 44.429 45.100 -0.773 0.000 1.050 47 G HN 0.048 nan 8.290 nan 0.000 0.519 48 K N -1.252 119.205 120.400 0.094 0.000 2.323 48 K HA 0.038 4.397 4.320 0.065 0.000 0.197 48 K C 0.169 176.931 176.600 0.270 0.000 1.043 48 K CA -0.203 56.169 56.287 0.141 0.000 0.997 48 K CB -0.074 32.482 32.500 0.093 0.000 0.807 48 K HN 0.503 nan 8.250 nan 0.000 0.497 49 H N 1.869 121.083 119.070 0.240 0.000 3.140 49 H HA -0.029 4.566 4.556 0.065 0.000 0.316 49 H C -0.532 174.931 175.328 0.225 0.000 0.986 49 H CA 0.984 57.133 56.048 0.169 0.000 1.397 49 H CB 0.377 30.179 29.762 0.067 0.000 1.377 49 H HN 0.056 nan 8.280 nan 0.000 0.585 50 K N 2.673 123.189 120.400 0.194 0.000 2.295 50 K HA 0.438 4.798 4.320 0.065 0.000 0.239 50 K C -0.496 176.305 176.600 0.334 0.000 0.991 50 K CA -0.954 55.490 56.287 0.261 0.000 0.845 50 K CB 2.025 34.619 32.500 0.158 0.000 1.197 50 K HN 0.319 nan 8.250 nan 0.000 0.441 51 I N 2.632 123.411 120.570 0.348 0.000 2.352 51 I HA 0.144 4.354 4.170 0.065 0.000 0.290 51 I C -0.070 176.272 176.117 0.375 0.000 1.036 51 I CA -0.284 61.197 61.300 0.303 0.000 1.336 51 I CB 0.370 38.491 38.000 0.201 0.000 1.407 51 I HN 0.519 nan 8.210 nan 0.000 0.497 52 L N 7.960 129.364 121.223 0.301 0.000 2.281 52 L HA 0.387 4.766 4.340 0.065 0.000 0.285 52 L C -0.626 176.331 176.870 0.145 0.000 1.074 52 L CA -0.377 54.527 54.840 0.106 0.000 0.817 52 L CB 1.051 42.878 42.059 -0.386 0.000 1.168 52 L HN 0.257 nan 8.230 nan 0.000 0.434 53 V N 6.653 126.666 119.914 0.165 0.000 2.435 53 V HA 0.381 4.540 4.120 0.065 0.000 0.290 53 V C 0.236 176.360 176.094 0.049 0.000 1.030 53 V CA -0.454 61.951 62.300 0.174 0.000 0.881 53 V CB 1.737 33.722 31.823 0.270 0.000 0.983 53 V HN 0.571 nan 8.190 nan 0.000 0.445 54 I N 4.499 125.065 120.570 -0.007 0.000 2.359 54 I HA 0.655 4.864 4.170 0.065 0.000 0.284 54 I C 0.442 176.508 176.117 -0.084 0.000 1.018 54 I CA -0.134 61.137 61.300 -0.048 0.000 1.173 54 I CB 1.270 39.239 38.000 -0.052 0.000 1.326 54 I HN 0.728 nan 8.210 nan 0.000 0.462 55 A N 4.892 127.673 122.820 -0.065 0.000 2.282 55 A HA 0.905 5.264 4.320 0.065 0.000 0.324 55 A C -0.096 177.411 177.584 -0.129 0.000 1.119 55 A CA -0.658 51.316 52.037 -0.105 0.000 0.880 55 A CB 1.185 20.151 19.000 -0.057 0.000 1.294 55 A HN 0.706 nan 8.150 nan 0.000 0.493 56 A N 0.536 123.243 122.820 -0.187 0.000 2.409 56 A HA 0.468 4.827 4.320 0.065 0.000 0.267 56 A C 0.202 177.691 177.584 -0.159 0.000 1.127 56 A CA 0.182 52.116 52.037 -0.173 0.000 0.795 56 A CB -0.046 18.827 19.000 -0.212 0.000 1.061 56 A HN 0.784 nan 8.150 nan 0.000 0.502 57 D N 1.026 121.365 120.400 -0.101 0.000 2.363 57 D HA 0.157 4.836 4.640 0.065 0.000 0.214 57 D C 0.089 176.356 176.300 -0.055 0.000 1.093 57 D CA 0.100 54.057 54.000 -0.071 0.000 0.837 57 D CB 0.392 41.168 40.800 -0.040 0.000 0.948 57 D HN 0.476 nan 8.370 nan 0.000 0.507 58 E N 0.185 120.341 120.200 -0.073 0.000 2.292 58 E HA 0.334 4.723 4.350 0.065 0.000 0.272 58 E C 0.193 176.718 176.600 -0.124 0.000 0.881 58 E CA -0.737 55.634 56.400 -0.048 0.000 0.754 58 E CB 2.113 31.813 29.700 -0.001 0.000 1.201 58 E HN -0.098 nan 8.360 nan 0.000 0.425 59 R N 3.011 123.401 120.500 -0.184 0.000 2.237 59 R HA 0.162 4.541 4.340 0.065 0.000 0.195 59 R C -0.406 175.525 176.300 -0.614 0.000 0.956 59 R CA 0.272 56.107 56.100 -0.442 0.000 1.029 59 R CB 0.250 30.188 30.300 -0.602 0.000 0.972 59 R HN 0.465 nan 8.270 nan 0.000 0.493 60 Y N 1.023 121.295 120.300 -0.045 0.000 2.353 60 Y HA 0.316 4.899 4.550 0.055 0.000 0.340 60 Y C -0.499 175.407 175.900 0.009 0.000 0.972 60 Y CA -1.099 56.983 58.100 -0.031 0.000 1.157 60 Y CB 1.501 39.946 38.460 -0.025 0.000 1.157 60 Y HN -0.045 nan 8.280 nan 0.000 0.495 61 L N 7.305 128.616 121.223 0.147 0.000 2.296 61 L HA 0.667 5.047 4.340 0.065 0.000 0.286 61 L C -2.821 174.158 176.870 0.181 0.000 1.023 61 L CA -2.448 52.485 54.840 0.156 0.000 0.812 61 L CB 1.282 43.436 42.059 0.159 0.000 1.223 61 L HN 0.302 nan 8.230 nan 0.000 0.421 62 P HA 0.315 nan 4.420 nan 0.000 0.276 62 P C -1.060 176.304 177.300 0.105 0.000 1.230 62 P CA -0.301 62.875 63.100 0.127 0.000 0.776 62 P CB 0.933 32.699 31.700 0.110 0.000 0.888 63 T N -2.087 112.523 114.554 0.093 0.000 2.948 63 T HA 0.221 4.610 4.350 0.065 0.000 0.285 63 T C 1.113 175.854 174.700 0.068 0.000 1.019 63 T CA -0.584 61.551 62.100 0.058 0.000 1.013 63 T CB 0.901 69.788 68.868 0.032 0.000 1.117 63 T HN 0.440 nan 8.240 nan 0.000 0.533 64 D N 0.999 121.444 120.400 0.074 0.000 2.221 64 D HA -0.197 4.482 4.640 0.065 0.000 0.204 64 D C 0.973 177.312 176.300 0.066 0.000 0.982 64 D CA 1.484 55.532 54.000 0.079 0.000 0.857 64 D CB -0.467 40.392 40.800 0.098 0.000 0.934 64 D HN 0.687 nan 8.370 nan 0.000 0.475 65 N N -0.763 117.976 118.700 0.065 0.000 2.362 65 N HA 0.170 4.949 4.740 0.065 0.000 0.204 65 N C 1.525 177.064 175.510 0.050 0.000 1.166 65 N CA 0.645 53.724 53.050 0.048 0.000 0.831 65 N CB 0.378 38.886 38.487 0.036 0.000 1.008 65 N HN 0.323 nan 8.380 nan 0.000 0.472 66 G N -0.340 108.495 108.800 0.059 0.000 2.320 66 G HA2 -0.362 3.637 3.960 0.065 0.000 0.242 66 G HA3 -0.362 3.637 3.960 0.065 0.000 0.242 66 G C 0.143 175.092 174.900 0.081 0.000 1.033 66 G CA 0.306 45.443 45.100 0.062 0.000 0.620 66 G HN 0.503 nan 8.290 nan 0.000 0.517 67 K N -0.134 120.325 120.400 0.098 0.000 2.285 67 K HA 0.440 4.800 4.320 0.065 0.000 0.255 67 K C -0.145 176.558 176.600 0.173 0.000 1.000 67 K CA -0.029 56.355 56.287 0.163 0.000 0.887 67 K CB 0.333 32.940 32.500 0.177 0.000 0.997 67 K HN 0.116 nan 8.250 nan 0.000 0.510 68 L N 1.757 123.116 121.223 0.226 0.000 2.322 68 L HA 0.327 4.706 4.340 0.065 0.000 0.281 68 L C -0.973 176.108 176.870 0.352 0.000 1.014 68 L CA -0.243 54.739 54.840 0.236 0.000 0.815 68 L CB 1.045 43.193 42.059 0.148 0.000 1.247 68 L HN 0.404 nan 8.230 nan 0.000 0.421 69 F N 2.864 122.895 119.950 0.135 0.000 2.385 69 F HA 0.395 4.960 4.527 0.063 0.000 0.360 69 F C 0.548 176.401 175.800 0.089 0.000 1.122 69 F CA -0.744 57.302 58.000 0.077 0.000 1.090 69 F CB 1.331 40.314 39.000 -0.028 0.000 1.150 69 F HN 0.445 nan 8.300 nan 0.000 0.472 70 S N 5.449 121.029 115.700 -0.199 0.000 2.437 70 S HA 0.293 4.802 4.470 0.065 0.000 0.304 70 S C 0.242 174.526 174.600 -0.526 0.000 1.167 70 S CA 0.304 58.284 58.200 -0.367 0.000 1.106 70 S CB -0.368 62.705 63.200 -0.213 0.000 1.099 70 S HN 0.995 nan 8.310 nan 0.000 0.524 71 T N 3.531 117.710 114.554 -0.626 0.000 2.405 71 T HA 0.880 5.269 4.350 0.065 0.000 0.197 71 T C 0.453 174.939 174.700 -0.357 0.000 0.784 71 T CA 0.566 62.386 62.100 -0.467 0.000 1.262 71 T CB 0.616 69.148 68.868 -0.559 0.000 2.105 71 T HN 1.246 nan 8.240 nan 0.000 0.474 72 G N 0.888 109.514 108.800 -0.289 0.000 2.293 72 G HA2 0.066 4.065 3.960 0.065 0.000 0.282 72 G HA3 0.066 4.065 3.960 0.065 0.000 0.282 72 G C -1.463 173.261 174.900 -0.294 0.000 1.299 72 G CA -0.643 44.269 45.100 -0.313 0.000 1.018 72 G HN 0.776 nan 8.290 nan 0.000 0.478 73 N N 0.359 118.843 118.700 -0.360 0.000 2.530 73 N HA 0.337 5.116 4.740 0.065 0.000 0.273 73 N C -0.257 175.148 175.510 -0.175 0.000 1.173 73 N CA -0.045 52.841 53.050 -0.274 0.000 0.967 73 N CB 1.045 39.299 38.487 -0.389 0.000 1.109 73 N HN 0.636 nan 8.380 nan 0.000 0.453 74 H N 2.250 121.206 119.070 -0.191 0.000 2.722 74 H HA 0.129 4.726 4.556 0.068 0.000 0.328 74 H C -1.462 173.783 175.328 -0.137 0.000 1.067 74 H CA -1.034 54.884 56.048 -0.218 0.000 1.447 74 H CB 1.068 30.721 29.762 -0.182 0.000 1.469 74 H HN 0.406 nan 8.280 nan 0.000 0.544 75 P HA -0.231 nan 4.420 nan 0.000 0.212 75 P C 1.433 178.602 177.300 -0.218 0.000 1.178 75 P CA 1.466 64.246 63.100 -0.532 0.000 0.915 75 P CB 0.255 31.534 31.700 -0.702 0.000 0.788 76 I N -0.277 120.256 120.570 -0.062 0.000 2.069 76 I HA -0.296 3.913 4.170 0.065 0.000 0.237 76 I C 2.264 178.459 176.117 0.130 0.000 1.053 76 I CA 1.818 63.163 61.300 0.075 0.000 1.311 76 I CB -0.855 37.230 38.000 0.142 0.000 1.030 76 I HN 0.041 nan 8.210 nan 0.000 0.398 77 E N -0.109 120.207 120.200 0.193 0.000 2.219 77 E HA -0.214 4.175 4.350 0.065 0.000 0.198 77 E C 2.001 178.756 176.600 0.257 0.000 0.998 77 E CA 1.802 58.280 56.400 0.131 0.000 0.818 77 E CB -0.149 29.558 29.700 0.011 0.000 0.741 77 E HN 0.548 nan 8.360 nan 0.000 0.477 78 T N 0.719 115.413 114.554 0.233 0.000 2.901 78 T HA 0.049 4.438 4.350 0.065 0.000 0.252 78 T C 1.941 176.840 174.700 0.332 0.000 1.035 78 T CA 0.385 62.692 62.100 0.346 0.000 1.142 78 T CB 0.032 69.105 68.868 0.341 0.000 0.869 78 T HN 0.050 nan 8.240 nan 0.000 0.442 79 L N 0.675 122.003 121.223 0.175 0.000 2.072 79 L HA 0.077 4.456 4.340 0.065 0.000 0.205 79 L C 2.491 179.495 176.870 0.222 0.000 1.079 79 L CA 0.885 55.864 54.840 0.232 0.000 0.752 79 L CB -0.663 41.471 42.059 0.126 0.000 0.906 79 L HN 0.216 nan 8.230 nan 0.000 0.436 80 L N -0.059 121.241 121.223 0.128 0.000 1.970 80 L HA -0.173 4.206 4.340 0.065 0.000 0.212 80 L C 0.058 177.033 176.870 0.174 0.000 1.071 80 L CA 1.784 56.696 54.840 0.121 0.000 0.751 80 L CB -2.061 40.051 42.059 0.090 0.000 0.889 80 L HN 0.183 nan 8.230 nan 0.000 0.432 81 P HA -0.208 nan 4.420 nan 0.000 0.215 81 P C 1.954 179.193 177.300 -0.102 0.000 1.157 81 P CA 1.308 64.344 63.100 -0.106 0.000 0.874 81 P CB 0.019 31.495 31.700 -0.373 0.000 0.790 82 L N -2.302 118.874 121.223 -0.078 0.000 2.079 82 L HA -0.206 4.174 4.340 0.065 0.000 0.210 82 L C 2.364 179.242 176.870 0.013 0.000 1.081 82 L CA 1.963 56.759 54.840 -0.075 0.000 0.752 82 L CB -1.647 40.373 42.059 -0.065 0.000 0.896 82 L HN 0.053 nan 8.230 nan 0.000 0.433 83 Y N 0.374 120.545 120.300 -0.214 0.000 2.181 83 Y HA -0.283 4.307 4.550 0.066 0.000 0.288 83 Y C 2.798 178.564 175.900 -0.222 0.000 1.146 83 Y CA 1.944 59.697 58.100 -0.579 0.000 1.164 83 Y CB -0.200 37.901 38.460 -0.598 0.000 0.982 83 Y HN 0.284 nan 8.280 nan 0.000 0.515 84 H N -0.679 118.415 119.070 0.042 0.000 2.270 84 H HA -0.164 4.431 4.556 0.065 0.000 0.299 84 H C 2.326 177.635 175.328 -0.031 0.000 1.077 84 H CA 2.296 58.396 56.048 0.088 0.000 1.294 84 H CB -0.571 29.254 29.762 0.105 0.000 1.371 84 H HN 0.264 nan 8.280 nan 0.000 0.491 85 L N -0.548 120.716 121.223 0.069 0.000 2.043 85 L HA -0.277 4.102 4.340 0.065 0.000 0.212 85 L C 2.431 179.395 176.870 0.155 0.000 1.075 85 L CA 1.757 56.636 54.840 0.065 0.000 0.752 85 L CB -0.517 41.526 42.059 -0.026 0.000 0.891 85 L HN 0.401 nan 8.230 nan 0.000 0.432 86 H N -0.019 119.065 119.070 0.023 0.000 2.319 86 H HA -0.189 4.407 4.556 0.067 0.000 0.299 86 H C 2.159 177.462 175.328 -0.041 0.000 1.092 86 H CA 1.844 57.923 56.048 0.052 0.000 1.302 86 H CB 0.001 29.767 29.762 0.006 0.000 1.373 86 H HN 0.313 nan 8.280 nan 0.000 0.497 87 A N 0.475 123.262 122.820 -0.056 0.000 1.933 87 A HA -0.052 4.308 4.320 0.065 0.000 0.218 87 A C 2.358 179.943 177.584 0.002 0.000 1.175 87 A CA 1.560 53.569 52.037 -0.047 0.000 0.628 87 A CB -1.091 17.910 19.000 0.003 0.000 0.814 87 A HN 0.574 nan 8.150 nan 0.000 0.444 88 A N -1.730 120.994 122.820 -0.160 0.000 2.252 88 A HA 0.416 4.776 4.320 0.065 0.000 0.207 88 A C 1.641 179.100 177.584 -0.209 0.000 1.194 88 A CA 1.134 52.967 52.037 -0.339 0.000 0.809 88 A CB -1.102 17.544 19.000 -0.590 0.000 0.814 88 A HN 1.921 nan 8.150 nan 0.000 0.482 89 G N -2.182 106.522 108.800 -0.160 0.000 2.141 89 G HA2 -0.224 3.775 3.960 0.065 0.000 0.231 89 G HA3 -0.224 3.775 3.960 0.065 0.000 0.231 89 G C -0.195 174.602 174.900 -0.171 0.000 0.984 89 G CA 0.003 44.983 45.100 -0.201 0.000 0.660 89 G HN 0.334 nan 8.290 nan 0.000 0.525 90 F N 1.845 121.816 119.950 0.036 0.000 2.361 90 F HA 0.655 5.221 4.527 0.065 0.000 0.364 90 F C 0.669 176.564 175.800 0.158 0.000 1.117 90 F CA 0.010 58.054 58.000 0.074 0.000 1.071 90 F CB 1.019 39.983 39.000 -0.060 0.000 1.188 90 F HN 0.343 nan 8.300 nan 0.000 0.464 91 E N 3.684 124.100 120.200 0.360 0.000 2.351 91 E HA 0.678 5.068 4.350 0.065 0.000 0.255 91 E C -1.115 175.780 176.600 0.492 0.000 1.188 91 E CA -0.323 56.309 56.400 0.386 0.000 0.940 91 E CB 0.960 30.779 29.700 0.198 0.000 1.094 91 E HN 0.518 nan 8.360 nan 0.000 0.474 92 F N -2.370 117.713 119.950 0.221 0.000 2.631 92 F HA 0.743 5.309 4.527 0.064 0.000 0.308 92 F C -0.575 175.292 175.800 0.112 0.000 1.097 92 F CA -1.244 56.863 58.000 0.177 0.000 0.952 92 F CB 1.565 40.672 39.000 0.178 0.000 1.307 92 F HN 0.452 nan 8.300 nan 0.000 0.450 93 E N 1.284 121.595 120.200 0.186 0.000 2.256 93 E HA 0.696 5.085 4.350 0.065 0.000 0.267 93 E C -1.615 175.036 176.600 0.084 0.000 0.892 93 E CA -1.297 55.122 56.400 0.031 0.000 0.775 93 E CB 3.008 32.780 29.700 0.120 0.000 1.207 93 E HN 0.569 nan 8.360 nan 0.000 0.420 94 V N 1.825 121.707 119.914 -0.054 0.000 2.459 94 V HA 0.656 4.815 4.120 0.065 0.000 0.295 94 V C -0.336 175.725 176.094 -0.055 0.000 1.029 94 V CA -0.530 61.731 62.300 -0.064 0.000 0.874 94 V CB 1.364 33.030 31.823 -0.262 0.000 0.985 94 V HN 0.760 nan 8.190 nan 0.000 0.438 95 A N 3.401 126.198 122.820 -0.037 0.000 2.356 95 A HA 0.929 5.288 4.320 0.065 0.000 0.323 95 A C -0.274 177.285 177.584 -0.042 0.000 1.119 95 A CA -0.553 51.455 52.037 -0.048 0.000 0.790 95 A CB 2.072 21.031 19.000 -0.069 0.000 1.273 95 A HN 0.685 nan 8.150 nan 0.000 0.452 96 T N 0.600 115.129 114.554 -0.041 0.000 2.903 96 T HA 0.450 4.839 4.350 0.065 0.000 0.299 96 T C 1.122 175.800 174.700 -0.035 0.000 1.093 96 T CA -0.477 61.599 62.100 -0.039 0.000 1.002 96 T CB 0.864 69.712 68.868 -0.034 0.000 1.127 96 T HN 0.444 nan 8.240 nan 0.000 0.488 97 I N 1.507 122.057 120.570 -0.033 0.000 2.179 97 I HA -0.140 4.069 4.170 0.065 0.000 0.242 97 I C 2.569 178.675 176.117 -0.018 0.000 1.088 97 I CA 1.655 62.941 61.300 -0.024 0.000 1.357 97 I CB -0.221 37.767 38.000 -0.019 0.000 1.051 97 I HN 0.696 nan 8.210 nan 0.000 0.409 98 S N -0.186 115.505 115.700 -0.017 0.000 2.425 98 S HA 0.137 4.646 4.470 0.065 0.000 0.225 98 S C 1.758 176.352 174.600 -0.011 0.000 1.024 98 S CA 0.711 58.905 58.200 -0.011 0.000 0.951 98 S CB 0.548 63.744 63.200 -0.007 0.000 0.796 98 S HN 0.600 nan 8.310 nan 0.000 0.498 99 G N 0.835 109.626 108.800 -0.015 0.000 2.238 99 G HA2 -0.177 3.822 3.960 0.065 0.000 0.217 99 G HA3 -0.177 3.822 3.960 0.065 0.000 0.217 99 G C 0.035 174.930 174.900 -0.008 0.000 0.996 99 G CA -0.012 45.080 45.100 -0.014 0.000 0.632 99 G HN 0.495 nan 8.290 nan 0.000 0.503 100 L N 2.150 123.370 121.223 -0.005 0.000 2.482 100 L HA 0.408 4.788 4.340 0.065 0.000 0.273 100 L C 1.871 178.744 176.870 0.005 0.000 1.228 100 L CA 0.009 54.851 54.840 0.003 0.000 0.827 100 L CB 0.434 42.496 42.059 0.004 0.000 1.099 100 L HN 0.584 nan 8.230 nan 0.000 0.494 101 M N -0.044 119.568 119.600 0.021 0.000 2.252 101 M HA 0.129 4.648 4.480 0.065 0.000 0.321 101 M C 0.006 176.316 176.300 0.016 0.000 1.070 101 M CA 0.175 55.499 55.300 0.040 0.000 1.143 101 M CB -0.014 32.629 32.600 0.071 0.000 1.498 101 M HN 0.404 nan 8.290 nan 0.000 0.445 102 T N 3.107 117.680 114.554 0.030 0.000 2.901 102 T HA 0.225 4.614 4.350 0.065 0.000 0.301 102 T C -0.009 174.572 174.700 -0.198 0.000 1.012 102 T CA -0.437 61.604 62.100 -0.098 0.000 1.135 102 T CB 0.268 69.106 68.868 -0.051 0.000 0.936 102 T HN 0.443 nan 8.240 nan 0.000 0.539 103 K N 3.149 123.348 120.400 -0.334 0.000 2.235 103 K HA 0.481 4.840 4.320 0.065 0.000 0.266 103 K C -0.821 175.412 176.600 -0.612 0.000 0.980 103 K CA -0.327 55.764 56.287 -0.327 0.000 0.849 103 K CB 1.298 33.662 32.500 -0.227 0.000 1.098 103 K HN 0.481 nan 8.250 nan 0.000 0.445 104 F N 0.360 119.967 119.950 -0.571 0.000 2.523 104 F HA 0.250 4.814 4.527 0.062 0.000 0.329 104 F C 0.898 176.112 175.800 -0.977 0.000 1.061 104 F CA -0.839 56.639 58.000 -0.871 0.000 0.967 104 F CB 1.696 39.892 39.000 -1.341 0.000 1.218 104 F HN 0.378 nan 8.300 nan 0.000 0.480 105 E N 1.774 121.512 120.200 -0.771 0.000 1.892 105 E HA 0.037 4.426 4.350 0.065 0.000 0.271 105 E C -0.202 175.648 176.600 -1.250 0.000 1.146 105 E CA -0.052 55.602 56.400 -1.244 0.000 1.096 105 E CB -0.045 28.671 29.700 -1.641 0.000 1.155 105 E HN 0.557 nan 8.360 nan 0.000 0.458 106 Y N 0.489 120.378 120.300 -0.685 0.000 2.651 106 Y HA -0.202 4.386 4.550 0.063 0.000 0.293 106 Y C 1.590 177.234 175.900 -0.426 0.000 1.151 106 Y CA 0.635 58.431 58.100 -0.506 0.000 1.362 106 Y CB -0.227 38.053 38.460 -0.300 0.000 0.973 106 Y HN 0.643 nan 8.280 nan 0.000 0.561 107 W N -2.414 118.793 121.300 -0.156 0.000 3.180 107 W HA 0.473 5.166 4.660 0.055 0.000 0.254 107 W C 1.026 177.455 176.519 -0.151 0.000 1.318 107 W CA 0.681 57.911 57.345 -0.191 0.000 1.608 107 W CB -0.545 28.769 29.460 -0.243 0.000 1.124 107 W HN 0.080 nan 8.180 nan 0.000 0.694 108 A N 0.686 123.352 122.820 -0.256 0.000 2.508 108 A HA 0.274 4.633 4.320 0.065 0.000 0.250 108 A C 0.527 177.915 177.584 -0.328 0.000 1.208 108 A CA -0.428 51.469 52.037 -0.235 0.000 0.960 108 A CB -0.289 18.357 19.000 -0.590 0.000 1.099 108 A HN 0.072 nan 8.150 nan 0.000 0.542 109 M N 2.599 121.999 119.600 -0.333 0.000 2.246 109 M HA 0.249 4.768 4.480 0.065 0.000 0.350 109 M C -2.380 173.805 176.300 -0.192 0.000 1.406 109 M CA -2.174 52.935 55.300 -0.320 0.000 1.089 109 M CB 0.394 32.824 32.600 -0.283 0.000 1.782 109 M HN -0.025 nan 8.290 nan 0.000 0.457 110 P HA 0.106 nan 4.420 nan 0.000 0.252 110 P C -1.173 176.073 177.300 -0.090 0.000 1.727 110 P CA -0.128 62.910 63.100 -0.104 0.000 1.134 110 P CB 0.054 31.700 31.700 -0.090 0.000 1.876 111 Q N 2.168 121.921 119.800 -0.079 0.000 2.443 111 Q HA 0.365 4.744 4.340 0.065 0.000 0.232 111 Q C 1.305 177.281 176.000 -0.039 0.000 1.026 111 Q CA 1.163 56.931 55.803 -0.059 0.000 0.924 111 Q CB 0.031 28.736 28.738 -0.055 0.000 1.256 111 Q HN 0.430 nan 8.270 nan 0.000 0.519 112 K N 0.037 120.421 120.400 -0.026 0.000 3.339 112 K HA -0.159 4.200 4.320 0.065 0.000 0.299 112 K C -0.472 176.116 176.600 -0.020 0.000 1.270 112 K CA 1.227 57.504 56.287 -0.018 0.000 0.875 112 K CB -2.463 30.027 32.500 -0.016 0.000 1.298 112 K HN 0.686 nan 8.250 nan 0.000 0.485 113 D N 0.240 120.625 120.400 -0.025 0.000 2.461 113 D HA 0.333 5.012 4.640 0.065 0.000 0.240 113 D C 0.959 177.247 176.300 -0.020 0.000 1.094 113 D CA -0.506 53.474 54.000 -0.033 0.000 0.868 113 D CB 1.034 41.801 40.800 -0.056 0.000 1.062 113 D HN 0.253 nan 8.370 nan 0.000 0.530 114 E N 2.227 122.420 120.200 -0.013 0.000 2.339 114 E HA -0.191 4.198 4.350 0.065 0.000 0.201 114 E C 0.776 177.385 176.600 0.016 0.000 1.015 114 E CA 1.150 57.553 56.400 0.006 0.000 0.841 114 E CB 0.550 30.253 29.700 0.006 0.000 0.754 114 E HN 0.582 nan 8.360 nan 0.000 0.508 115 K N -0.719 119.662 120.400 -0.032 0.000 2.309 115 K HA 0.080 4.439 4.320 0.065 0.000 0.210 115 K C 2.197 178.771 176.600 -0.042 0.000 1.114 115 K CA 0.342 56.596 56.287 -0.056 0.000 0.912 115 K CB 0.098 32.454 32.500 -0.240 0.000 1.198 115 K HN -0.141 nan 8.250 nan 0.000 0.471 116 V N 2.171 122.000 119.914 -0.141 0.000 2.287 116 V HA -0.287 3.873 4.120 0.065 0.000 0.248 116 V C 2.421 178.601 176.094 0.144 0.000 1.053 116 V CA 1.601 63.883 62.300 -0.030 0.000 1.027 116 V CB -0.381 31.380 31.823 -0.105 0.000 0.646 116 V HN 0.344 nan 8.190 nan 0.000 0.447 117 M N -0.634 119.010 119.600 0.074 0.000 2.065 117 M HA -0.105 4.414 4.480 0.065 0.000 0.259 117 M C 0.269 176.690 176.300 0.202 0.000 1.069 117 M CA 2.345 57.711 55.300 0.109 0.000 1.110 117 M CB -2.374 30.255 32.600 0.048 0.000 1.328 117 M HN 0.251 nan 8.290 nan 0.000 0.405 118 P HA -0.183 nan 4.420 nan 0.000 0.215 118 P C 1.723 179.197 177.300 0.290 0.000 1.157 118 P CA 1.216 64.435 63.100 0.198 0.000 0.868 118 P CB -0.415 31.392 31.700 0.179 0.000 0.788 119 F N -0.863 119.213 119.950 0.210 0.000 2.087 119 F HA -0.301 4.265 4.527 0.065 0.000 0.299 119 F C 2.114 178.097 175.800 0.304 0.000 1.100 119 F CA 1.288 59.454 58.000 0.277 0.000 1.226 119 F CB -0.611 38.578 39.000 0.316 0.000 0.983 119 F HN -0.170 nan 8.300 nan 0.000 0.479 120 F N 1.708 121.676 119.950 0.029 0.000 2.051 120 F HA -0.192 4.374 4.527 0.066 0.000 0.296 120 F C 2.436 178.219 175.800 -0.028 0.000 1.122 120 F CA 1.983 59.913 58.000 -0.117 0.000 1.201 120 F CB -0.812 38.104 39.000 -0.141 0.000 0.978 120 F HN -0.066 nan 8.300 nan 0.000 0.472 121 E N 0.397 120.558 120.200 -0.064 0.000 2.171 121 E HA -0.273 4.116 4.350 0.065 0.000 0.197 121 E C 2.072 178.576 176.600 -0.160 0.000 0.997 121 E CA 1.841 58.153 56.400 -0.147 0.000 0.810 121 E CB -0.538 29.168 29.700 0.011 0.000 0.738 121 E HN 0.681 nan 8.360 nan 0.000 0.467 122 Q N -0.708 119.044 119.800 -0.081 0.000 2.163 122 Q HA -0.053 4.327 4.340 0.065 0.000 0.198 122 Q C 1.196 177.020 176.000 -0.294 0.000 0.954 122 Q CA 0.891 56.616 55.803 -0.130 0.000 0.851 122 Q CB -0.032 28.690 28.738 -0.027 0.000 0.928 122 Q HN 0.430 nan 8.270 nan 0.000 0.459 123 H N -0.052 118.890 119.070 -0.213 0.000 2.549 123 H HA 0.160 4.755 4.556 0.065 0.000 0.279 123 H C 1.270 176.542 175.328 -0.093 0.000 1.018 123 H CA -0.035 55.908 56.048 -0.175 0.000 1.175 123 H CB 0.382 30.033 29.762 -0.186 0.000 1.485 123 H HN 0.072 nan 8.280 nan 0.000 0.543 124 K N 0.474 120.768 120.400 -0.177 0.000 2.089 124 K HA -0.241 4.118 4.320 0.065 0.000 0.210 124 K C 2.270 178.859 176.600 -0.019 0.000 1.048 124 K CA 1.552 57.679 56.287 -0.267 0.000 0.926 124 K CB -0.071 32.127 32.500 -0.504 0.000 0.714 124 K HN 0.228 nan 8.250 nan 0.000 0.448 125 S N 0.788 116.442 115.700 -0.077 0.000 2.380 125 S HA -0.158 4.351 4.470 0.065 0.000 0.229 125 S C 1.927 176.492 174.600 -0.058 0.000 1.043 125 S CA 1.457 59.620 58.200 -0.062 0.000 1.038 125 S CB -0.283 62.857 63.200 -0.099 0.000 0.872 125 S HN 0.378 nan 8.310 nan 0.000 0.456 126 L N -0.517 120.635 121.223 -0.118 0.000 2.079 126 L HA -0.110 4.270 4.340 0.065 0.000 0.210 126 L C 2.190 178.912 176.870 -0.248 0.000 1.081 126 L CA 1.427 56.118 54.840 -0.248 0.000 0.752 126 L CB -0.563 41.216 42.059 -0.466 0.000 0.896 126 L HN 0.346 nan 8.230 nan 0.000 0.433 127 F N -0.574 119.430 119.950 0.090 0.000 2.234 127 F HA -0.027 4.541 4.527 0.068 0.000 0.296 127 F C 2.670 178.521 175.800 0.085 0.000 1.089 127 F CA 0.816 58.904 58.000 0.147 0.000 1.343 127 F CB -0.291 38.911 39.000 0.337 0.000 1.040 127 F HN -0.145 nan 8.300 nan 0.000 0.498 128 R N 0.014 120.635 120.500 0.203 0.000 2.148 128 R HA 0.026 4.406 4.340 0.065 0.000 0.223 128 R C -0.116 176.218 176.300 0.058 0.000 1.088 128 R CA 0.918 57.093 56.100 0.125 0.000 0.985 128 R CB -0.196 30.153 30.300 0.082 0.000 0.880 128 R HN 0.240 nan 8.270 nan 0.000 0.451 129 N N 1.027 119.738 118.700 0.019 0.000 2.723 129 N HA 0.198 4.978 4.740 0.065 0.000 0.290 129 N C -2.631 172.860 175.510 -0.032 0.000 1.882 129 N CA -0.886 52.160 53.050 -0.008 0.000 0.851 129 N CB 1.582 40.057 38.487 -0.020 0.000 1.234 129 N HN 0.118 nan 8.380 nan 0.000 0.491 130 P HA 0.160 nan 4.420 nan 0.000 0.272 130 P C 0.055 177.331 177.300 -0.040 0.000 1.240 130 P CA -0.114 62.956 63.100 -0.051 0.000 0.791 130 P CB 1.764 33.439 31.700 -0.041 0.000 0.978 131 K N 0.344 120.719 120.400 -0.042 0.000 2.118 131 K HA 0.224 4.583 4.320 0.065 0.000 0.240 131 K C 0.526 177.106 176.600 -0.033 0.000 1.035 131 K CA -0.438 55.829 56.287 -0.033 0.000 0.899 131 K CB 0.326 32.810 32.500 -0.027 0.000 1.085 131 K HN 0.327 nan 8.250 nan 0.000 0.498 132 K N 1.822 122.204 120.400 -0.031 0.000 2.263 132 K HA 0.065 4.424 4.320 0.065 0.000 0.272 132 K C 0.774 177.350 176.600 -0.039 0.000 1.033 132 K CA -0.282 55.987 56.287 -0.030 0.000 0.884 132 K CB 0.731 33.217 32.500 -0.023 0.000 1.107 132 K HN 0.396 nan 8.250 nan 0.000 0.460 133 L N 5.192 126.388 121.223 -0.045 0.000 2.034 133 L HA -0.295 4.085 4.340 0.065 0.000 0.217 133 L C 2.036 178.874 176.870 -0.054 0.000 1.077 133 L CA 2.673 57.478 54.840 -0.058 0.000 0.769 133 L CB -0.663 41.366 42.059 -0.051 0.000 0.890 133 L HN 0.913 nan 8.230 nan 0.000 0.435 134 A N -1.106 121.693 122.820 -0.036 0.000 1.917 134 A HA -0.278 4.082 4.320 0.065 0.000 0.219 134 A C 1.998 179.562 177.584 -0.035 0.000 1.182 134 A CA 2.184 54.203 52.037 -0.029 0.000 0.633 134 A CB -0.847 18.143 19.000 -0.018 0.000 0.819 134 A HN 0.596 nan 8.150 nan 0.000 0.448 135 D N -0.525 119.854 120.400 -0.035 0.000 2.123 135 D HA -0.060 4.620 4.640 0.065 0.000 0.200 135 D C 2.130 178.402 176.300 -0.047 0.000 0.976 135 D CA 1.277 55.256 54.000 -0.034 0.000 0.831 135 D CB -0.587 40.197 40.800 -0.027 0.000 0.974 135 D HN 0.212 nan 8.370 nan 0.000 0.469 136 V N 1.034 120.911 119.914 -0.061 0.000 2.252 136 V HA -0.239 3.920 4.120 0.065 0.000 0.249 136 V C 2.715 178.730 176.094 -0.132 0.000 1.056 136 V CA 1.256 63.504 62.300 -0.087 0.000 1.022 136 V CB -0.581 31.165 31.823 -0.130 0.000 0.641 136 V HN 0.054 nan 8.190 nan 0.000 0.445 137 V N 0.279 120.117 119.914 -0.128 0.000 2.392 137 V HA -0.273 3.886 4.120 0.065 0.000 0.249 137 V C 2.560 178.597 176.094 -0.095 0.000 1.059 137 V CA 1.930 64.153 62.300 -0.129 0.000 1.051 137 V CB -1.111 30.670 31.823 -0.069 0.000 0.658 137 V HN 0.595 nan 8.190 nan 0.000 0.455 138 A N 0.091 122.874 122.820 -0.062 0.000 2.225 138 A HA -0.102 4.257 4.320 0.065 0.000 0.215 138 A C 2.290 179.849 177.584 -0.042 0.000 1.164 138 A CA 1.741 53.755 52.037 -0.039 0.000 0.710 138 A CB -0.353 18.631 19.000 -0.026 0.000 0.780 138 A HN 0.715 nan 8.150 nan 0.000 0.473 139 S N -1.829 113.830 115.700 -0.069 0.000 2.554 139 S HA 0.317 4.826 4.470 0.065 0.000 0.227 139 S C 0.212 174.758 174.600 -0.091 0.000 1.050 139 S CA -0.440 57.724 58.200 -0.060 0.000 0.927 139 S CB -0.314 62.857 63.200 -0.048 0.000 0.859 139 S HN 0.106 nan 8.310 nan 0.000 0.494 140 L N 4.531 125.634 121.223 -0.200 0.000 2.559 140 L HA 0.286 4.665 4.340 0.065 0.000 0.282 140 L C 0.592 177.432 176.870 -0.051 0.000 1.232 140 L CA 0.785 55.401 54.840 -0.373 0.000 0.885 140 L CB -0.679 40.823 42.059 -0.927 0.000 1.131 140 L HN 0.732 nan 8.230 nan 0.000 0.498 141 N N 0.750 119.556 118.700 0.175 0.000 3.308 141 N HA 0.416 5.195 4.740 0.065 0.000 0.276 141 N C 0.283 176.064 175.510 0.452 0.000 1.533 141 N CA -0.349 52.888 53.050 0.312 0.000 0.878 141 N CB 0.729 39.307 38.487 0.152 0.000 1.566 141 N HN 0.315 nan 8.380 nan 0.000 0.546 142 A N -0.337 122.649 122.820 0.277 0.000 2.042 142 A HA -0.178 4.181 4.320 0.065 0.000 0.222 142 A C 0.532 178.254 177.584 0.230 0.000 1.167 142 A CA 2.168 54.332 52.037 0.211 0.000 0.649 142 A CB -0.846 18.228 19.000 0.124 0.000 0.809 142 A HN 0.709 nan 8.150 nan 0.000 0.457 143 D N -0.888 119.644 120.400 0.220 0.000 2.538 143 D HA 0.238 4.918 4.640 0.065 0.000 0.231 143 D C -0.245 176.154 176.300 0.164 0.000 1.229 143 D CA -0.079 54.034 54.000 0.189 0.000 0.828 143 D CB 0.572 41.448 40.800 0.126 0.000 1.035 143 D HN 0.140 nan 8.370 nan 0.000 0.495 144 S N 1.249 117.102 115.700 0.255 0.000 2.549 144 S HA 0.311 4.820 4.470 0.065 0.000 0.283 144 S C 0.876 175.459 174.600 -0.028 0.000 1.320 144 S CA -0.215 58.044 58.200 0.098 0.000 1.058 144 S CB 0.598 63.833 63.200 0.057 0.000 0.882 144 S HN 0.467 nan 8.310 nan 0.000 0.498 145 E N 2.406 122.389 120.200 -0.363 0.000 2.122 145 E HA 0.273 4.662 4.350 0.065 0.000 0.288 145 E C -0.405 175.746 176.600 -0.748 0.000 1.260 145 E CA -0.190 55.775 56.400 -0.726 0.000 1.344 145 E CB -0.440 28.981 29.700 -0.465 0.000 1.337 145 E HN 0.758 nan 8.360 nan 0.000 0.484 146 Y N -0.029 120.196 120.300 -0.125 0.000 2.576 146 Y HA 0.400 4.989 4.550 0.065 0.000 0.282 146 Y C 2.579 178.646 175.900 0.278 0.000 1.139 146 Y CA 0.751 58.926 58.100 0.125 0.000 1.265 146 Y CB 0.528 39.105 38.460 0.195 0.000 1.376 146 Y HN 0.669 nan 8.280 nan 0.000 0.511 147 A N 0.249 123.446 122.820 0.629 0.000 2.079 147 A HA -0.145 4.214 4.320 0.065 0.000 0.230 147 A C 0.875 178.727 177.584 0.448 0.000 0.537 147 A CA 1.439 53.831 52.037 0.591 0.000 1.134 147 A CB -2.026 17.201 19.000 0.380 0.000 1.423 147 A HN 1.055 nan 8.150 nan 0.000 0.706 148 A N -1.136 121.898 122.820 0.357 0.000 2.549 148 A HA 0.748 5.107 4.320 0.065 0.000 0.297 148 A C -0.666 177.082 177.584 0.273 0.000 1.061 148 A CA 0.094 52.304 52.037 0.288 0.000 0.690 148 A CB 1.044 20.105 19.000 0.102 0.000 1.287 148 A HN 0.994 nan 8.150 nan 0.000 0.402 149 I N 1.483 122.209 120.570 0.260 0.000 2.433 149 I HA 0.457 4.666 4.170 0.065 0.000 0.292 149 I C -1.367 174.928 176.117 0.297 0.000 1.001 149 I CA -0.412 61.022 61.300 0.223 0.000 1.119 149 I CB 1.777 39.892 38.000 0.192 0.000 1.289 149 I HN 0.647 nan 8.210 nan 0.000 0.438 150 F N 7.378 127.375 119.950 0.079 0.000 2.493 150 F HA 0.561 5.127 4.527 0.065 0.000 0.329 150 F C -0.868 174.966 175.800 0.057 0.000 1.126 150 F CA -0.970 57.072 58.000 0.070 0.000 0.937 150 F CB 1.558 40.589 39.000 0.052 0.000 1.146 150 F HN 0.011 nan 8.300 nan 0.000 0.442 151 V N 8.521 128.184 119.914 -0.418 0.000 2.250 151 V HA 0.313 4.472 4.120 0.065 0.000 0.268 151 V C -2.106 173.514 176.094 -0.791 0.000 1.043 151 V CA -1.673 60.339 62.300 -0.480 0.000 0.814 151 V CB 0.596 32.277 31.823 -0.237 0.000 1.072 151 V HN 0.600 nan 8.190 nan 0.000 0.451 152 P HA 0.092 nan 4.420 nan 0.000 0.268 152 P C 0.612 177.695 177.300 -0.361 0.000 1.208 152 P CA 0.506 63.155 63.100 -0.751 0.000 0.777 152 P CB 1.161 32.601 31.700 -0.432 0.000 0.875 153 G N 0.203 108.871 108.800 -0.220 0.000 2.485 153 G HA2 0.496 4.496 3.960 0.065 0.000 0.260 153 G HA3 0.496 4.496 3.960 0.065 0.000 0.260 153 G C 0.200 175.002 174.900 -0.163 0.000 1.459 153 G CA -0.037 44.950 45.100 -0.187 0.000 1.060 153 G HN 0.885 nan 8.290 nan 0.000 0.546 154 G N -3.330 105.369 108.800 -0.168 0.000 2.697 154 G HA2 -0.111 3.889 3.960 0.065 0.000 0.686 154 G HA3 -0.111 3.889 3.960 0.065 0.000 0.686 154 G C 0.339 175.068 174.900 -0.286 0.000 1.179 154 G CA 0.213 45.216 45.100 -0.161 0.000 0.765 154 G HN 0.781 nan 8.290 nan 0.000 0.649 155 H N 1.138 120.079 119.070 -0.215 0.000 2.489 155 H HA -0.111 4.484 4.556 0.065 0.000 0.295 155 H C 2.797 177.989 175.328 -0.226 0.000 1.082 155 H CA 2.114 57.961 56.048 -0.335 0.000 1.295 155 H CB -0.188 29.555 29.762 -0.031 0.000 1.380 155 H HN 0.811 nan 8.280 nan 0.000 0.548 156 G N 0.463 109.205 108.800 -0.097 0.000 2.479 156 G HA2 -0.200 3.799 3.960 0.065 0.000 0.220 156 G HA3 -0.200 3.799 3.960 0.065 0.000 0.220 156 G C 1.897 176.721 174.900 -0.127 0.000 1.115 156 G CA 0.747 45.770 45.100 -0.128 0.000 0.757 156 G HN 0.481 nan 8.290 nan 0.000 0.560 157 A N 0.057 122.778 122.820 -0.165 0.000 2.121 157 A HA 0.202 4.561 4.320 0.065 0.000 0.218 157 A C 2.126 179.644 177.584 -0.109 0.000 1.154 157 A CA 0.793 52.733 52.037 -0.162 0.000 0.679 157 A CB -0.161 18.706 19.000 -0.221 0.000 0.795 157 A HN 0.289 nan 8.150 nan 0.000 0.458 158 L N -0.271 120.897 121.223 -0.092 0.000 2.291 158 L HA 0.148 4.527 4.340 0.065 0.000 0.214 158 L C 0.742 177.709 176.870 0.161 0.000 1.120 158 L CA 0.804 55.661 54.840 0.029 0.000 0.799 158 L CB -0.635 41.390 42.059 -0.057 0.000 0.925 158 L HN 0.330 nan 8.230 nan 0.000 0.446 159 I N -0.768 119.844 120.570 0.071 0.000 2.352 159 I HA 0.354 4.563 4.170 0.065 0.000 0.290 159 I C 1.554 177.696 176.117 0.042 0.000 1.036 159 I CA 0.230 61.575 61.300 0.076 0.000 1.336 159 I CB 0.524 38.547 38.000 0.037 0.000 1.407 159 I HN 0.322 nan 8.210 nan 0.000 0.497 160 G N 5.275 114.106 108.800 0.051 0.000 3.163 160 G HA2 -0.351 3.648 3.960 0.065 0.000 0.227 160 G HA3 -0.351 3.648 3.960 0.065 0.000 0.227 160 G C 0.957 175.866 174.900 0.015 0.000 1.300 160 G CA 0.573 45.687 45.100 0.023 0.000 0.867 160 G HN 0.556 nan 8.290 nan 0.000 0.533 161 L N 1.510 122.737 121.223 0.007 0.000 2.013 161 L HA -0.104 4.275 4.340 0.065 0.000 0.212 161 L C 0.345 177.225 176.870 0.017 0.000 1.073 161 L CA 2.422 57.261 54.840 -0.002 0.000 0.753 161 L CB -1.606 40.433 42.059 -0.033 0.000 0.890 161 L HN 0.315 nan 8.230 nan 0.000 0.432 162 P HA -0.180 nan 4.420 nan 0.000 0.217 162 P C 0.333 177.629 177.300 -0.008 0.000 1.148 162 P CA 1.394 64.531 63.100 0.061 0.000 0.828 162 P CB 0.046 31.832 31.700 0.145 0.000 0.783 163 E N -1.949 118.240 120.200 -0.019 0.000 2.869 163 E HA 0.203 4.592 4.350 0.065 0.000 0.207 163 E C -0.231 176.369 176.600 0.000 0.000 0.986 163 E CA -0.191 56.190 56.400 -0.031 0.000 1.131 163 E CB 0.109 29.788 29.700 -0.036 0.000 1.098 163 E HN -0.132 nan 8.360 nan 0.000 0.459 164 S N 1.854 117.556 115.700 0.004 0.000 2.438 164 S HA 0.024 4.533 4.470 0.065 0.000 0.293 164 S C 1.108 175.720 174.600 0.020 0.000 1.141 164 S CA -0.629 57.578 58.200 0.012 0.000 1.080 164 S CB 0.745 63.949 63.200 0.006 0.000 0.978 164 S HN 0.300 nan 8.310 nan 0.000 0.479 165 Q N 3.695 123.514 119.800 0.031 0.000 2.364 165 Q HA -0.113 4.266 4.340 0.065 0.000 0.207 165 Q C 0.099 176.117 176.000 0.031 0.000 0.970 165 Q CA 1.462 57.290 55.803 0.041 0.000 0.888 165 Q CB -0.230 28.539 28.738 0.052 0.000 0.951 165 Q HN 0.719 nan 8.270 nan 0.000 0.469 166 D N 1.137 121.548 120.400 0.018 0.000 2.234 166 D HA -0.063 4.616 4.640 0.065 0.000 0.205 166 D C 1.973 178.280 176.300 0.011 0.000 0.962 166 D CA 1.357 55.362 54.000 0.008 0.000 0.855 166 D CB 0.314 41.110 40.800 -0.006 0.000 0.951 166 D HN 0.356 nan 8.370 nan 0.000 0.500 167 V N -1.417 118.508 119.914 0.018 0.000 3.235 167 V HA 0.232 4.391 4.120 0.065 0.000 0.259 167 V C 2.196 178.323 176.094 0.055 0.000 1.133 167 V CA 0.916 63.235 62.300 0.032 0.000 1.128 167 V CB -0.274 31.569 31.823 0.032 0.000 0.757 167 V HN 0.030 nan 8.190 nan 0.000 0.469 168 A N 1.241 124.089 122.820 0.047 0.000 1.855 168 A HA 0.140 4.500 4.320 0.065 0.000 0.215 168 A C 2.503 180.124 177.584 0.063 0.000 1.191 168 A CA 2.217 54.285 52.037 0.051 0.000 0.613 168 A CB -1.137 17.888 19.000 0.041 0.000 0.829 168 A HN 0.886 nan 8.150 nan 0.000 0.442 169 A N -0.110 122.748 122.820 0.063 0.000 1.877 169 A HA 0.159 4.518 4.320 0.065 0.000 0.216 169 A C 2.541 180.200 177.584 0.126 0.000 1.186 169 A CA 2.271 54.358 52.037 0.084 0.000 0.620 169 A CB -1.183 17.854 19.000 0.062 0.000 0.822 169 A HN 1.095 nan 8.150 nan 0.000 0.443 170 A N -0.088 122.785 122.820 0.090 0.000 1.873 170 A HA -0.150 4.209 4.320 0.065 0.000 0.218 170 A C 2.196 179.896 177.584 0.194 0.000 1.193 170 A CA 1.726 53.830 52.037 0.111 0.000 0.629 170 A CB -0.807 18.207 19.000 0.023 0.000 0.826 170 A HN 0.489 nan 8.150 nan 0.000 0.447 171 L N -0.993 120.306 121.223 0.127 0.000 2.079 171 L HA -0.265 4.114 4.340 0.065 0.000 0.210 171 L C 2.872 179.779 176.870 0.062 0.000 1.081 171 L CA 1.679 56.578 54.840 0.098 0.000 0.752 171 L CB -0.565 41.542 42.059 0.081 0.000 0.896 171 L HN 0.527 nan 8.230 nan 0.000 0.433 172 Q N -1.526 118.321 119.800 0.078 0.000 2.230 172 Q HA -0.224 4.155 4.340 0.065 0.000 0.202 172 Q C 1.944 177.988 176.000 0.072 0.000 0.963 172 Q CA 1.436 57.268 55.803 0.048 0.000 0.866 172 Q CB -0.170 28.602 28.738 0.057 0.000 0.931 172 Q HN 0.576 nan 8.270 nan 0.000 0.452 173 W N 1.303 122.600 121.300 -0.004 0.000 2.379 173 W HA -0.148 4.551 4.660 0.065 0.000 0.307 173 W C 2.154 178.681 176.519 0.014 0.000 1.200 173 W CA 1.779 59.130 57.345 0.011 0.000 1.297 173 W CB -0.413 29.058 29.460 0.017 0.000 1.140 173 W HN 0.063 nan 8.180 nan 0.000 0.507 174 A N 0.964 123.772 122.820 -0.020 0.000 1.834 174 A HA -0.223 4.136 4.320 0.065 0.000 0.216 174 A C 2.067 179.463 177.584 -0.313 0.000 1.203 174 A CA 2.513 54.394 52.037 -0.260 0.000 0.621 174 A CB -1.332 17.722 19.000 0.091 0.000 0.841 174 A HN 0.369 nan 8.150 nan 0.000 0.446 175 I N -0.167 120.287 120.570 -0.192 0.000 2.113 175 I HA -0.377 3.832 4.170 0.065 0.000 0.242 175 I C 2.598 178.596 176.117 -0.198 0.000 1.064 175 I CA 2.287 63.466 61.300 -0.203 0.000 1.320 175 I CB -0.400 37.479 38.000 -0.201 0.000 1.028 175 I HN 0.478 nan 8.210 nan 0.000 0.406 176 K N 1.169 121.451 120.400 -0.197 0.000 2.009 176 K HA -0.185 4.174 4.320 0.065 0.000 0.210 176 K C 1.301 177.755 176.600 -0.244 0.000 1.049 176 K CA 1.793 57.971 56.287 -0.180 0.000 0.929 176 K CB -0.092 32.322 32.500 -0.143 0.000 0.714 176 K HN 0.325 nan 8.250 nan 0.000 0.440 177 N N 1.836 120.281 118.700 -0.426 0.000 2.375 177 N HA -0.063 4.717 4.740 0.065 0.000 0.220 177 N C -0.677 174.628 175.510 -0.342 0.000 1.170 177 N CA 0.657 53.445 53.050 -0.436 0.000 0.833 177 N CB 0.129 38.158 38.487 -0.763 0.000 1.069 177 N HN 0.299 nan 8.380 nan 0.000 0.479 178 D N 0.638 120.872 120.400 -0.276 0.000 2.701 178 D HA -0.182 4.497 4.640 0.065 0.000 0.235 178 D C -0.269 175.872 176.300 -0.265 0.000 1.155 178 D CA 0.794 54.650 54.000 -0.239 0.000 0.649 178 D CB -0.232 40.455 40.800 -0.188 0.000 1.050 178 D HN 0.132 nan 8.370 nan 0.000 0.425 179 R N -0.472 119.868 120.500 -0.267 0.000 2.549 179 R HA 0.573 4.952 4.340 0.065 0.000 0.259 179 R C 0.415 176.627 176.300 -0.146 0.000 1.095 179 R CA -0.472 55.551 56.100 -0.128 0.000 1.148 179 R CB 0.006 30.274 30.300 -0.053 0.000 1.181 179 R HN 0.070 nan 8.270 nan 0.000 0.571 180 F N -0.466 119.508 119.950 0.039 0.000 2.371 180 F HA 0.307 4.873 4.527 0.065 0.000 0.329 180 F C 0.350 176.179 175.800 0.048 0.000 1.107 180 F CA -0.330 57.685 58.000 0.025 0.000 1.137 180 F CB 1.168 40.174 39.000 0.010 0.000 1.214 180 F HN -0.103 nan 8.300 nan 0.000 0.536 181 V N 4.585 124.651 119.914 0.254 0.000 2.462 181 V HA 0.385 4.545 4.120 0.065 0.000 0.288 181 V C -0.394 175.863 176.094 0.271 0.000 1.020 181 V CA -0.644 61.784 62.300 0.214 0.000 0.857 181 V CB 1.235 33.104 31.823 0.077 0.000 1.013 181 V HN 0.494 nan 8.190 nan 0.000 0.431 182 I N 3.385 124.151 120.570 0.327 0.000 2.493 182 I HA 0.821 5.030 4.170 0.065 0.000 0.298 182 I C 0.152 176.546 176.117 0.462 0.000 0.998 182 I CA -0.086 61.432 61.300 0.363 0.000 1.137 182 I CB 2.075 40.243 38.000 0.281 0.000 1.310 182 I HN 0.662 nan 8.210 nan 0.000 0.445 183 S N 5.751 121.664 115.700 0.356 0.000 2.595 183 S HA 0.813 5.322 4.470 0.065 0.000 0.270 183 S C -1.374 173.313 174.600 0.144 0.000 1.145 183 S CA -0.688 57.623 58.200 0.185 0.000 0.825 183 S CB 1.198 64.427 63.200 0.049 0.000 1.107 183 S HN 0.680 nan 8.310 nan 0.000 0.461 184 L N 0.170 121.412 121.223 0.033 0.000 2.786 184 L HA 0.740 5.119 4.340 0.065 0.000 0.259 184 L C 0.372 177.205 176.870 -0.063 0.000 1.099 184 L CA -0.660 54.197 54.840 0.029 0.000 0.995 184 L CB 0.031 42.132 42.059 0.070 0.000 1.580 184 L HN 0.784 nan 8.230 nan 0.000 0.373 185 D N -0.179 120.187 120.400 -0.057 0.000 3.899 185 D HA -0.342 4.337 4.640 0.065 0.000 0.146 185 D C 0.714 176.851 176.300 -0.272 0.000 0.820 185 D CA 2.590 56.500 54.000 -0.150 0.000 1.056 185 D CB -0.702 39.981 40.800 -0.194 0.000 0.474 185 D HN 0.976 nan 8.370 nan 0.000 0.457 186 H N -0.555 118.270 119.070 -0.409 0.000 2.586 186 H HA 0.414 5.009 4.556 0.067 0.000 0.273 186 H C 1.648 176.609 175.328 -0.611 0.000 0.997 186 H CA 0.603 56.219 56.048 -0.719 0.000 1.177 186 H CB 0.304 29.562 29.762 -0.839 0.000 1.471 186 H HN 0.330 nan 8.280 nan 0.000 0.538 187 G N 2.243 110.856 108.800 -0.311 0.000 2.574 187 G HA2 -0.272 3.728 3.960 0.065 0.000 0.220 187 G HA3 -0.272 3.728 3.960 0.065 0.000 0.220 187 G C -0.581 174.034 174.900 -0.475 0.000 1.173 187 G CA 0.680 45.577 45.100 -0.340 0.000 0.772 187 G HN 0.338 nan 8.290 nan 0.000 0.585 188 P HA -0.069 nan 4.420 nan 0.000 0.222 188 P C 1.906 178.888 177.300 -0.530 0.000 1.142 188 P CA 1.474 64.062 63.100 -0.853 0.000 0.788 188 P CB -0.166 31.412 31.700 -0.203 0.000 0.767 189 A N 0.002 122.641 122.820 -0.301 0.000 2.070 189 A HA -0.100 4.259 4.320 0.065 0.000 0.220 189 A C 2.215 179.794 177.584 -0.008 0.000 1.159 189 A CA 1.676 53.703 52.037 -0.016 0.000 0.656 189 A CB -1.351 17.562 19.000 -0.145 0.000 0.800 189 A HN 0.229 nan 8.150 nan 0.000 0.453 190 A N -0.921 121.781 122.820 -0.197 0.000 2.067 190 A HA 0.016 4.375 4.320 0.065 0.000 0.219 190 A C 1.874 179.513 177.584 0.093 0.000 1.158 190 A CA 1.020 53.007 52.037 -0.084 0.000 0.661 190 A CB -0.809 18.106 19.000 -0.142 0.000 0.801 190 A HN 0.604 nan 8.150 nan 0.000 0.452 191 F N -0.233 119.757 119.950 0.066 0.000 2.293 191 F HA -0.099 4.468 4.527 0.067 0.000 0.300 191 F C 1.929 177.758 175.800 0.048 0.000 1.086 191 F CA 0.220 58.251 58.000 0.051 0.000 1.375 191 F CB -0.329 38.711 39.000 0.067 0.000 1.045 191 F HN 0.129 nan 8.300 nan 0.000 0.516 192 L N 0.292 121.661 121.223 0.244 0.000 2.189 192 L HA -0.261 4.118 4.340 0.065 0.000 0.214 192 L C 2.682 179.571 176.870 0.031 0.000 1.097 192 L CA 0.849 55.775 54.840 0.144 0.000 0.764 192 L CB -0.866 41.288 42.059 0.158 0.000 0.900 192 L HN 0.138 nan 8.230 nan 0.000 0.436 193 A N -0.248 122.597 122.820 0.041 0.000 2.234 193 A HA -0.107 4.252 4.320 0.065 0.000 0.216 193 A C 1.914 179.464 177.584 -0.056 0.000 1.167 193 A CA 1.106 53.128 52.037 -0.026 0.000 0.698 193 A CB -0.569 18.445 19.000 0.023 0.000 0.779 193 A HN 0.486 nan 8.150 nan 0.000 0.475 194 L N -1.529 119.685 121.223 -0.015 0.000 2.700 194 L HA 0.132 4.511 4.340 0.065 0.000 0.234 194 L C 2.063 178.908 176.870 -0.042 0.000 1.156 194 L CA -0.181 54.650 54.840 -0.016 0.000 0.946 194 L CB -0.140 41.930 42.059 0.018 0.000 1.216 194 L HN 0.312 nan 8.230 nan 0.000 0.493 195 R N -0.737 119.687 120.500 -0.127 0.000 2.096 195 R HA -0.057 4.322 4.340 0.065 0.000 0.235 195 R C 0.276 176.582 176.300 0.008 0.000 1.127 195 R CA 0.704 56.752 56.100 -0.087 0.000 0.968 195 R CB -0.294 29.929 30.300 -0.128 0.000 0.861 195 R HN 0.390 nan 8.270 nan 0.000 0.440 196 H N 0.948 120.034 119.070 0.027 0.000 3.216 196 H HA 0.248 4.843 4.556 0.065 0.000 0.263 196 H C 0.879 176.220 175.328 0.022 0.000 1.601 196 H CA 0.454 56.515 56.048 0.020 0.000 1.509 196 H CB -0.787 28.984 29.762 0.015 0.000 1.759 196 H HN 0.428 nan 8.280 nan 0.000 0.533 197 G N 0.594 109.471 108.800 0.128 0.000 2.757 197 G HA2 0.113 4.112 3.960 0.065 0.000 0.686 197 G HA3 0.113 4.112 3.960 0.065 0.000 0.686 197 G C 0.199 175.134 174.900 0.058 0.000 1.452 197 G CA 0.392 45.539 45.100 0.079 0.000 0.922 197 G HN 1.030 nan 8.290 nan 0.000 0.588 198 D N -0.088 120.338 120.400 0.043 0.000 4.744 198 D HA -0.019 4.660 4.640 0.065 0.000 0.132 198 D C 1.200 177.516 176.300 0.027 0.000 0.696 198 D CA 2.201 56.221 54.000 0.032 0.000 1.074 198 D CB -1.477 39.342 40.800 0.031 0.000 0.635 198 D HN 2.831 nan 8.370 nan 0.000 0.584 199 N N -0.422 118.289 118.700 0.018 0.000 2.729 199 N HA -0.090 4.689 4.740 0.065 0.000 0.259 199 N C -1.331 174.184 175.510 0.008 0.000 1.119 199 N CA 1.433 54.488 53.050 0.009 0.000 0.679 199 N CB -0.802 37.700 38.487 0.025 0.000 0.892 199 N HN 0.752 nan 8.380 nan 0.000 0.558 200 P HA -0.070 nan 4.420 nan 0.000 0.230 200 P C 1.197 178.509 177.300 0.020 0.000 1.158 200 P CA 0.433 63.536 63.100 0.005 0.000 0.769 200 P CB 0.295 31.977 31.700 -0.029 0.000 0.807 201 L N -0.266 120.907 121.223 -0.083 0.000 2.611 201 L HA 0.130 4.509 4.340 0.065 0.000 0.229 201 L C 1.815 178.750 176.870 0.108 0.000 1.137 201 L CA 0.234 54.959 54.840 -0.190 0.000 0.901 201 L CB -1.509 40.301 42.059 -0.414 0.000 1.098 201 L HN -0.149 nan 8.230 nan 0.000 0.456 202 N N 0.587 119.358 118.700 0.119 0.000 2.025 202 N HA -0.261 4.518 4.740 0.065 0.000 0.182 202 N C 1.637 177.231 175.510 0.141 0.000 1.005 202 N CA 2.330 55.446 53.050 0.110 0.000 0.899 202 N CB -0.836 37.697 38.487 0.077 0.000 1.040 202 N HN 0.259 nan 8.380 nan 0.000 0.715 203 G N -2.096 106.765 108.800 0.102 0.000 2.843 203 G HA2 -0.091 3.908 3.960 0.065 0.000 0.205 203 G HA3 -0.091 3.908 3.960 0.065 0.000 0.205 203 G C -0.178 174.745 174.900 0.038 0.000 1.160 203 G CA 0.056 45.183 45.100 0.045 0.000 0.819 203 G HN 0.393 nan 8.290 nan 0.000 0.516 204 Y N 0.609 120.905 120.300 -0.007 0.000 2.457 204 Y HA 0.323 4.912 4.550 0.066 0.000 0.341 204 Y C 1.009 176.938 175.900 0.049 0.000 1.240 204 Y CA 0.085 58.189 58.100 0.008 0.000 1.437 204 Y CB 0.968 39.408 38.460 -0.032 0.000 1.328 204 Y HN -0.074 nan 8.280 nan 0.000 0.588 205 S N 3.599 119.445 115.700 0.242 0.000 2.509 205 S HA 0.772 5.281 4.470 0.065 0.000 0.297 205 S C -0.702 174.079 174.600 0.301 0.000 1.118 205 S CA -0.746 57.578 58.200 0.208 0.000 1.074 205 S CB 0.701 64.000 63.200 0.165 0.000 1.038 205 S HN 0.541 nan 8.310 nan 0.000 0.498 206 I N -0.843 119.857 120.570 0.217 0.000 3.102 206 I HA 0.787 4.996 4.170 0.065 0.000 0.310 206 I C -0.991 175.205 176.117 0.132 0.000 1.246 206 I CA -1.225 60.230 61.300 0.259 0.000 0.979 206 I CB 1.690 39.874 38.000 0.307 0.000 1.267 206 I HN 0.722 nan 8.210 nan 0.000 0.451 207 C N 3.263 122.653 119.300 0.149 0.000 2.382 207 C HA 1.031 5.530 4.460 0.065 0.000 0.327 207 C C 0.186 175.244 174.990 0.113 0.000 1.250 207 C CA 0.203 59.267 59.018 0.077 0.000 1.707 207 C CB 0.100 27.884 27.740 0.072 0.000 2.272 207 C HN 1.296 nan 8.230 nan 0.000 0.506 208 A N 2.456 125.325 122.820 0.082 0.000 2.602 208 A HA 0.739 5.098 4.320 0.065 0.000 0.290 208 A C -0.973 176.677 177.584 0.109 0.000 1.114 208 A CA -0.583 51.539 52.037 0.143 0.000 0.683 208 A CB 0.608 19.758 19.000 0.249 0.000 1.281 208 A HN 1.216 nan 8.150 nan 0.000 0.416 209 F N 2.859 122.812 119.950 0.004 0.000 2.571 209 F HA 0.295 4.862 4.527 0.067 0.000 0.390 209 F C -1.590 174.167 175.800 -0.071 0.000 1.043 209 F CA -1.266 56.673 58.000 -0.102 0.000 1.164 209 F CB 0.583 39.325 39.000 -0.431 0.000 1.049 209 F HN 0.255 nan 8.300 nan 0.000 0.552 210 P HA -0.033 nan 4.420 nan 0.000 0.266 210 P C 0.030 177.147 177.300 -0.306 0.000 1.215 210 P CA -0.004 62.870 63.100 -0.376 0.000 0.763 210 P CB 0.835 32.312 31.700 -0.373 0.000 0.806 211 D N 3.634 123.918 120.400 -0.193 0.000 2.203 211 D HA -0.202 4.477 4.640 0.065 0.000 0.199 211 D C 1.973 178.199 176.300 -0.123 0.000 0.997 211 D CA 1.797 55.767 54.000 -0.049 0.000 0.863 211 D CB -0.427 40.277 40.800 -0.161 0.000 0.928 211 D HN 0.455 nan 8.370 nan 0.000 0.458 212 A N 1.309 124.008 122.820 -0.201 0.000 1.948 212 A HA -0.133 4.226 4.320 0.065 0.000 0.220 212 A C 2.359 179.869 177.584 -0.123 0.000 1.177 212 A CA 2.379 54.311 52.037 -0.176 0.000 0.636 212 A CB -0.691 18.207 19.000 -0.170 0.000 0.815 212 A HN 0.274 nan 8.150 nan 0.000 0.449 213 A N 1.394 124.095 122.820 -0.199 0.000 1.829 213 A HA -0.206 4.153 4.320 0.065 0.000 0.216 213 A C 1.579 179.215 177.584 0.088 0.000 1.207 213 A CA 1.993 53.925 52.037 -0.175 0.000 0.622 213 A CB -1.093 17.509 19.000 -0.663 0.000 0.846 213 A HN 0.659 nan 8.150 nan 0.000 0.447 214 D N -0.798 119.825 120.400 0.371 0.000 2.390 214 D HA -0.041 4.638 4.640 0.065 0.000 0.235 214 D C 1.182 177.627 176.300 0.243 0.000 1.040 214 D CA 1.071 55.294 54.000 0.371 0.000 0.923 214 D CB -0.120 41.023 40.800 0.572 0.000 0.886 214 D HN 0.546 nan 8.370 nan 0.000 0.532 215 K N -0.741 119.762 120.400 0.172 0.000 2.361 215 K HA 0.074 4.434 4.320 0.065 0.000 0.196 215 K C 2.133 178.796 176.600 0.106 0.000 1.039 215 K CA 1.048 57.421 56.287 0.144 0.000 1.001 215 K CB 0.187 32.654 32.500 -0.054 0.000 0.795 215 K HN 0.190 nan 8.250 nan 0.000 0.495 216 Q N -0.567 119.270 119.800 0.063 0.000 2.245 216 Q HA 0.062 4.441 4.340 0.065 0.000 0.236 216 Q C 1.650 177.680 176.000 0.050 0.000 0.842 216 Q CA 0.603 56.436 55.803 0.050 0.000 0.945 216 Q CB -0.186 28.572 28.738 0.034 0.000 1.122 216 Q HN 0.519 nan 8.270 nan 0.000 0.506 217 T N -0.468 114.120 114.554 0.056 0.000 2.746 217 T HA -0.084 4.305 4.350 0.065 0.000 0.267 217 T C -0.111 174.627 174.700 0.063 0.000 1.039 217 T CA 1.434 63.585 62.100 0.085 0.000 1.142 217 T CB -1.193 67.685 68.868 0.017 0.000 0.866 217 T HN 0.434 nan 8.240 nan 0.000 0.444 218 P HA -0.084 nan 4.420 nan 0.000 0.218 218 P C 1.574 178.825 177.300 -0.081 0.000 1.146 218 P CA 2.122 65.131 63.100 -0.152 0.000 0.813 218 P CB -0.487 30.963 31.700 -0.418 0.000 0.778 219 E N 0.896 121.072 120.200 -0.039 0.000 2.333 219 E HA -0.159 4.230 4.350 0.065 0.000 0.200 219 E C 1.785 178.374 176.600 -0.018 0.000 1.010 219 E CA 1.630 58.025 56.400 -0.009 0.000 0.841 219 E CB -1.313 28.398 29.700 0.018 0.000 0.757 219 E HN 0.642 nan 8.360 nan 0.000 0.508 220 I N -5.932 114.651 120.570 0.021 0.000 4.009 220 I HA 0.634 4.843 4.170 0.065 0.000 0.331 220 I C 1.603 177.756 176.117 0.061 0.000 1.462 220 I CA 0.256 61.565 61.300 0.015 0.000 1.117 220 I CB 0.468 38.540 38.000 0.119 0.000 1.091 220 I HN 0.217 nan 8.210 nan 0.000 0.410 221 G N 1.655 110.468 108.800 0.023 0.000 2.143 221 G HA2 -0.402 3.597 3.960 0.065 0.000 0.249 221 G HA3 -0.402 3.597 3.960 0.065 0.000 0.249 221 G C 0.531 175.441 174.900 0.015 0.000 0.981 221 G CA 0.647 45.742 45.100 -0.008 0.000 0.665 221 G HN 0.586 nan 8.290 nan 0.000 0.528 222 Y N 0.489 120.771 120.300 -0.031 0.000 2.181 222 Y HA 0.324 4.919 4.550 0.074 0.000 0.288 222 Y C 1.686 177.424 175.900 -0.271 0.000 1.146 222 Y CA 2.100 60.176 58.100 -0.039 0.000 1.164 222 Y CB 0.091 38.597 38.460 0.077 0.000 0.982 222 Y HN 0.355 nan 8.280 nan 0.000 0.515 223 M N 0.212 119.649 119.600 -0.271 0.000 2.602 223 M HA 0.271 4.790 4.480 0.065 0.000 0.312 223 M C -1.839 174.253 176.300 -0.346 0.000 1.181 223 M CA -1.957 52.934 55.300 -0.682 0.000 0.910 223 M CB 2.192 34.313 32.600 -0.797 0.000 1.723 223 M HN -0.204 nan 8.290 nan 0.000 0.459 224 P HA 0.142 nan 4.420 nan 0.000 0.249 224 P C 0.179 177.359 177.300 -0.199 0.000 1.229 224 P CA 0.611 63.562 63.100 -0.248 0.000 0.788 224 P CB 0.617 32.197 31.700 -0.200 0.000 1.072 225 G N -1.159 107.533 108.800 -0.180 0.000 2.650 225 G HA2 0.345 4.344 3.960 0.065 0.000 0.310 225 G HA3 0.345 4.344 3.960 0.065 0.000 0.310 225 G C -1.890 172.914 174.900 -0.159 0.000 1.270 225 G CA -0.561 44.490 45.100 -0.083 0.000 0.810 225 G HN 0.009 nan 8.290 nan 0.000 0.493 226 H N -0.674 118.374 119.070 -0.037 0.000 2.502 226 H HA 0.605 5.201 4.556 0.067 0.000 0.338 226 H C 0.561 175.856 175.328 -0.055 0.000 1.155 226 H CA -0.486 55.556 56.048 -0.011 0.000 1.237 226 H CB 1.480 31.276 29.762 0.056 0.000 1.534 226 H HN 0.327 nan 8.280 nan 0.000 0.523 227 L N 1.088 122.299 121.223 -0.020 0.000 2.483 227 L HA -0.070 4.309 4.340 0.065 0.000 0.275 227 L C 1.270 178.021 176.870 -0.198 0.000 1.220 227 L CA 0.167 54.877 54.840 -0.216 0.000 0.833 227 L CB 0.530 42.308 42.059 -0.469 0.000 1.102 227 L HN 0.802 nan 8.230 nan 0.000 0.490 228 T N 1.272 115.758 114.554 -0.114 0.000 2.737 228 T HA -0.052 4.338 4.350 0.065 0.000 0.265 228 T C 0.103 174.857 174.700 0.091 0.000 1.038 228 T CA 1.121 63.267 62.100 0.077 0.000 1.144 228 T CB -0.000 69.035 68.868 0.279 0.000 0.866 228 T HN 0.654 nan 8.240 nan 0.000 0.434 229 W N -0.769 120.381 121.300 -0.250 0.000 3.060 229 W HA 0.619 5.318 4.660 0.066 0.000 0.346 229 W C -2.073 174.161 176.519 -0.474 0.000 1.194 229 W CA -1.699 55.511 57.345 -0.225 0.000 1.105 229 W CB 0.440 29.886 29.460 -0.022 0.000 1.487 229 W HN -0.155 nan 8.180 nan 0.000 0.592 230 Y N 1.676 122.072 120.300 0.159 0.000 2.329 230 Y HA 0.188 4.777 4.550 0.065 0.000 0.328 230 Y C 1.052 177.031 175.900 0.132 0.000 0.992 230 Y CA -1.314 56.791 58.100 0.007 0.000 1.151 230 Y CB 1.314 39.799 38.460 0.042 0.000 1.150 230 Y HN 0.379 nan 8.280 nan 0.000 0.450 231 F N 0.018 119.947 119.950 -0.036 0.000 2.234 231 F HA 0.124 4.690 4.527 0.066 0.000 0.299 231 F C 1.691 177.612 175.800 0.201 0.000 1.087 231 F CA 1.316 59.427 58.000 0.185 0.000 1.340 231 F CB -0.609 38.427 39.000 0.061 0.000 1.031 231 F HN 0.577 nan 8.300 nan 0.000 0.500 232 G N 1.049 109.295 108.800 -0.924 0.000 2.491 232 G HA2 -0.266 3.733 3.960 0.065 0.000 0.218 232 G HA3 -0.266 3.733 3.960 0.065 0.000 0.218 232 G C 1.536 176.319 174.900 -0.195 0.000 1.180 232 G CA 1.132 45.831 45.100 -0.667 0.000 0.774 232 G HN 0.384 nan 8.290 nan 0.000 0.562 233 E N 0.649 120.808 120.200 -0.068 0.000 2.051 233 E HA -0.107 4.282 4.350 0.065 0.000 0.192 233 E C 2.532 179.182 176.600 0.082 0.000 0.991 233 E CA 0.917 57.330 56.400 0.021 0.000 0.799 233 E CB -0.276 29.465 29.700 0.069 0.000 0.748 233 E HN 0.421 nan 8.360 nan 0.000 0.449 234 E N 0.760 121.058 120.200 0.163 0.000 2.160 234 E HA -0.135 4.254 4.350 0.065 0.000 0.195 234 E C 2.406 179.104 176.600 0.164 0.000 0.991 234 E CA 0.452 56.970 56.400 0.197 0.000 0.810 234 E CB -0.290 29.606 29.700 0.326 0.000 0.742 234 E HN 0.304 nan 8.360 nan 0.000 0.466 235 L N 0.988 122.307 121.223 0.160 0.000 2.046 235 L HA -0.197 4.182 4.340 0.065 0.000 0.208 235 L C 2.448 179.385 176.870 0.113 0.000 1.077 235 L CA 1.135 56.074 54.840 0.164 0.000 0.747 235 L CB -0.397 41.764 42.059 0.171 0.000 0.896 235 L HN 0.037 nan 8.230 nan 0.000 0.432 236 K N 0.706 121.149 120.400 0.072 0.000 2.020 236 K HA -0.207 4.152 4.320 0.065 0.000 0.212 236 K C 1.977 178.613 176.600 0.059 0.000 1.050 236 K CA 1.516 57.834 56.287 0.052 0.000 0.929 236 K CB -0.472 32.043 32.500 0.026 0.000 0.714 236 K HN 0.376 nan 8.250 nan 0.000 0.443 237 K N 0.832 121.271 120.400 0.065 0.000 2.074 237 K HA -0.104 4.256 4.320 0.065 0.000 0.209 237 K C 2.212 178.850 176.600 0.065 0.000 1.048 237 K CA 1.395 57.719 56.287 0.062 0.000 0.926 237 K CB -0.244 32.297 32.500 0.068 0.000 0.713 237 K HN 0.152 nan 8.250 nan 0.000 0.444 238 M N -0.211 119.437 119.600 0.080 0.000 2.358 238 M HA -0.124 4.396 4.480 0.065 0.000 0.264 238 M C 0.557 176.899 176.300 0.070 0.000 1.064 238 M CA 1.777 57.124 55.300 0.078 0.000 1.093 238 M CB 0.156 32.816 32.600 0.100 0.000 1.401 238 M HN 0.446 nan 8.290 nan 0.000 0.440 239 G N 0.382 109.224 108.800 0.070 0.000 2.151 239 G HA2 -0.126 3.873 3.960 0.065 0.000 0.140 239 G HA3 -0.126 3.873 3.960 0.065 0.000 0.140 239 G C -0.158 174.787 174.900 0.075 0.000 1.020 239 G CA -0.227 44.911 45.100 0.063 0.000 0.688 239 G HN 0.415 nan 8.290 nan 0.000 0.500 240 M N 0.295 119.948 119.600 0.089 0.000 2.508 240 M HA 0.456 4.975 4.480 0.065 0.000 0.327 240 M C -0.257 176.094 176.300 0.084 0.000 1.160 240 M CA -0.930 54.434 55.300 0.107 0.000 0.980 240 M CB 1.833 34.522 32.600 0.148 0.000 1.693 240 M HN 0.099 nan 8.290 nan 0.000 0.452 241 N N 2.248 120.997 118.700 0.083 0.000 2.457 241 N HA 0.412 5.191 4.740 0.065 0.000 0.250 241 N C -1.724 173.811 175.510 0.041 0.000 0.982 241 N CA -0.368 52.711 53.050 0.048 0.000 0.941 241 N CB 0.583 39.090 38.487 0.034 0.000 1.120 241 N HN 0.441 nan 8.380 nan 0.000 0.505 242 I N 5.310 125.887 120.570 0.012 0.000 2.325 242 I HA 0.155 4.364 4.170 0.065 0.000 0.291 242 I C 1.328 177.413 176.117 -0.052 0.000 1.019 242 I CA -0.375 60.919 61.300 -0.010 0.000 1.302 242 I CB 0.895 38.873 38.000 -0.037 0.000 1.401 242 I HN 0.582 nan 8.210 nan 0.000 0.485 243 I N 4.702 125.222 120.570 -0.083 0.000 2.406 243 I HA -0.082 4.127 4.170 0.065 0.000 0.249 243 I C 0.824 176.878 176.117 -0.105 0.000 1.122 243 I CA 0.830 62.051 61.300 -0.131 0.000 1.431 243 I CB -1.280 36.562 38.000 -0.264 0.000 1.087 243 I HN 0.674 nan 8.210 nan 0.000 0.424 244 N N 1.120 119.766 118.700 -0.090 0.000 2.432 244 N HA 0.254 5.033 4.740 0.065 0.000 0.292 244 N C -0.198 175.247 175.510 -0.107 0.000 1.193 244 N CA -0.596 52.400 53.050 -0.089 0.000 0.878 244 N CB 1.787 40.228 38.487 -0.076 0.000 1.252 244 N HN 0.064 nan 8.380 nan 0.000 0.520 245 D N -1.506 118.827 120.400 -0.112 0.000 2.527 245 D HA 0.065 4.744 4.640 0.065 0.000 0.224 245 D C -0.925 175.282 176.300 -0.155 0.000 1.217 245 D CA -0.085 53.835 54.000 -0.133 0.000 0.819 245 D CB 0.089 40.824 40.800 -0.109 0.000 1.061 245 D HN 0.669 nan 8.370 nan 0.000 0.515 246 D N 0.847 121.158 120.400 -0.148 0.000 2.664 246 D HA 0.299 4.978 4.640 0.065 0.000 0.292 246 D C -0.067 176.141 176.300 -0.152 0.000 1.214 246 D CA -0.923 52.981 54.000 -0.159 0.000 0.932 246 D CB 1.048 41.779 40.800 -0.115 0.000 1.420 246 D HN 0.136 nan 8.370 nan 0.000 0.471 247 I N -3.009 117.474 120.570 -0.145 0.000 2.359 247 I HA 0.650 4.859 4.170 0.065 0.000 0.294 247 I C 0.032 176.097 176.117 -0.086 0.000 0.987 247 I CA -0.382 60.866 61.300 -0.086 0.000 1.225 247 I CB 1.933 39.897 38.000 -0.060 0.000 1.366 247 I HN 0.463 nan 8.210 nan 0.000 0.466 248 T N 2.633 117.167 114.554 -0.033 0.000 3.412 248 T HA 0.277 4.666 4.350 0.065 0.000 0.305 248 T C 1.090 175.798 174.700 0.013 0.000 0.892 248 T CA 0.421 62.495 62.100 -0.044 0.000 0.936 248 T CB -0.394 68.453 68.868 -0.035 0.000 1.202 248 T HN 1.370 nan 8.240 nan 0.000 0.621 249 G N 2.474 111.332 108.800 0.096 0.000 2.187 249 G HA2 -0.266 3.733 3.960 0.065 0.000 0.261 249 G HA3 -0.266 3.733 3.960 0.065 0.000 0.261 249 G C 0.077 175.034 174.900 0.094 0.000 1.000 249 G CA 0.515 45.705 45.100 0.151 0.000 0.718 249 G HN 0.653 nan 8.290 nan 0.000 0.519 250 R N -0.909 119.633 120.500 0.070 0.000 2.500 250 R HA 0.628 5.007 4.340 0.065 0.000 0.275 250 R C 0.166 176.515 176.300 0.083 0.000 1.051 250 R CA -0.533 55.605 56.100 0.064 0.000 1.088 250 R CB 1.509 31.837 30.300 0.046 0.000 1.063 250 R HN 0.093 nan 8.270 nan 0.000 0.511 251 V N 0.693 120.663 119.914 0.092 0.000 3.103 251 V HA 0.338 4.497 4.120 0.065 0.000 0.318 251 V C -0.965 175.237 176.094 0.181 0.000 1.114 251 V CA -0.787 61.583 62.300 0.116 0.000 1.020 251 V CB 1.889 33.759 31.823 0.078 0.000 1.085 251 V HN 0.728 nan 8.190 nan 0.000 0.446 252 H N 1.680 120.789 119.070 0.066 0.000 2.865 252 H HA 0.659 5.254 4.556 0.065 0.000 0.362 252 H C -0.957 174.424 175.328 0.089 0.000 1.114 252 H CA -0.890 55.200 56.048 0.070 0.000 1.208 252 H CB 1.577 31.383 29.762 0.074 0.000 1.727 252 H HN 0.594 nan 8.280 nan 0.000 0.534 253 K N 3.041 123.165 120.400 -0.461 0.000 2.413 253 K HA 0.385 4.744 4.320 0.065 0.000 0.257 253 K C -1.683 174.699 176.600 -0.363 0.000 0.946 253 K CA -0.604 55.530 56.287 -0.254 0.000 0.823 253 K CB 1.284 33.726 32.500 -0.097 0.000 1.109 253 K HN 0.516 nan 8.250 nan 0.000 0.427 254 D N 4.390 124.720 120.400 -0.118 0.000 2.420 254 D HA 0.201 4.880 4.640 0.065 0.000 0.255 254 D C -0.774 175.584 176.300 0.096 0.000 1.185 254 D CA -0.358 53.632 54.000 -0.016 0.000 0.904 254 D CB 0.418 41.291 40.800 0.122 0.000 1.102 254 D HN 0.702 nan 8.370 nan 0.000 0.534 255 R N 3.702 124.217 120.500 0.024 0.000 2.800 255 R HA -0.269 4.110 4.340 0.065 0.000 0.246 255 R C -0.361 175.964 176.300 0.042 0.000 0.855 255 R CA 0.710 56.822 56.100 0.019 0.000 0.631 255 R CB -1.410 28.872 30.300 -0.029 0.000 1.386 255 R HN 0.518 nan 8.270 nan 0.000 0.519 256 K N -2.886 117.515 120.400 0.001 0.000 3.604 256 K HA -0.199 4.160 4.320 0.065 0.000 0.271 256 K C 0.149 176.812 176.600 0.106 0.000 1.180 256 K CA 1.447 57.653 56.287 -0.136 0.000 1.017 256 K CB -1.301 30.943 32.500 -0.426 0.000 1.292 256 K HN 0.491 nan 8.250 nan 0.000 0.501 257 L N 2.738 124.037 121.223 0.127 0.000 2.259 257 L HA 0.418 4.797 4.340 0.065 0.000 0.288 257 L C -0.408 176.564 176.870 0.169 0.000 1.051 257 L CA -0.231 54.680 54.840 0.118 0.000 0.824 257 L CB 0.360 42.462 42.059 0.073 0.000 1.206 257 L HN 0.137 nan 8.230 nan 0.000 0.429 258 L N 5.269 126.611 121.223 0.198 0.000 2.287 258 L HA 0.668 5.047 4.340 0.065 0.000 0.287 258 L C 0.220 177.205 176.870 0.192 0.000 1.022 258 L CA -0.460 54.477 54.840 0.162 0.000 0.814 258 L CB 1.577 43.708 42.059 0.121 0.000 1.217 258 L HN 0.656 nan 8.230 nan 0.000 0.420 259 T N -0.536 114.131 114.554 0.189 0.000 2.887 259 T HA 0.891 5.280 4.350 0.065 0.000 0.292 259 T C -0.210 174.590 174.700 0.166 0.000 1.087 259 T CA -0.819 61.403 62.100 0.204 0.000 1.009 259 T CB 2.396 71.410 68.868 0.244 0.000 1.203 259 T HN 0.665 nan 8.240 nan 0.000 0.518 260 G N -0.347 108.541 108.800 0.146 0.000 2.660 260 G HA2 0.524 4.523 3.960 0.065 0.000 0.294 260 G HA3 0.524 4.523 3.960 0.065 0.000 0.294 260 G C -0.390 174.573 174.900 0.104 0.000 1.369 260 G CA -0.595 44.575 45.100 0.116 0.000 0.912 260 G HN 0.752 nan 8.290 nan 0.000 0.479 261 D N -1.633 118.828 120.400 0.101 0.000 2.349 261 D HA 0.216 4.895 4.640 0.065 0.000 0.214 261 D C 0.920 177.311 176.300 0.152 0.000 1.063 261 D CA 0.705 54.769 54.000 0.106 0.000 0.847 261 D CB 0.282 41.123 40.800 0.069 0.000 0.933 261 D HN 0.791 nan 8.370 nan 0.000 0.513 262 S N -2.671 113.093 115.700 0.106 0.000 2.653 262 S HA 0.257 4.767 4.470 0.065 0.000 0.264 262 S C -2.636 171.877 174.600 -0.146 0.000 1.070 262 S CA -0.875 57.348 58.200 0.038 0.000 0.885 262 S CB 0.781 64.133 63.200 0.254 0.000 1.157 262 S HN -0.215 nan 8.310 nan 0.000 0.479 263 P HA 0.110 nan 4.420 nan 0.000 0.220 263 P C 0.978 178.074 177.300 -0.340 0.000 1.148 263 P CA 1.061 63.849 63.100 -0.520 0.000 0.803 263 P CB -0.264 30.948 31.700 -0.813 0.000 0.782 264 F N -0.386 119.564 119.950 0.000 0.000 2.408 264 F HA -0.031 4.535 4.527 0.066 0.000 0.300 264 F C 2.110 177.923 175.800 0.022 0.000 1.090 264 F CA 0.969 58.985 58.000 0.026 0.000 1.427 264 F CB -1.322 37.699 39.000 0.034 0.000 1.070 264 F HN -0.068 nan 8.300 nan 0.000 0.549 265 A N -0.606 122.299 122.820 0.141 0.000 2.390 265 A HA 0.590 4.950 4.320 0.065 0.000 0.232 265 A C 2.120 179.734 177.584 0.051 0.000 1.233 265 A CA 0.525 52.621 52.037 0.098 0.000 0.907 265 A CB -0.709 18.352 19.000 0.101 0.000 0.967 265 A HN 0.180 nan 8.150 nan 0.000 0.512 266 A N 1.459 124.295 122.820 0.027 0.000 1.873 266 A HA -0.280 4.079 4.320 0.065 0.000 0.218 266 A C 1.947 179.537 177.584 0.011 0.000 1.193 266 A CA 2.257 54.309 52.037 0.026 0.000 0.629 266 A CB -0.729 18.280 19.000 0.015 0.000 0.826 266 A HN 0.604 nan 8.150 nan 0.000 0.447 267 N N -0.255 118.458 118.700 0.020 0.000 2.084 267 N HA -0.051 4.728 4.740 0.065 0.000 0.190 267 N C 1.778 177.232 175.510 -0.093 0.000 1.030 267 N CA 2.025 55.078 53.050 0.004 0.000 0.849 267 N CB -0.380 38.147 38.487 0.068 0.000 1.012 267 N HN 0.372 nan 8.380 nan 0.000 0.423 268 A N 0.976 123.779 122.820 -0.028 0.000 1.908 268 A HA -0.132 4.227 4.320 0.065 0.000 0.218 268 A C 2.284 179.828 177.584 -0.066 0.000 1.181 268 A CA 1.210 53.227 52.037 -0.033 0.000 0.627 268 A CB -0.978 18.032 19.000 0.018 0.000 0.818 268 A HN 0.472 nan 8.150 nan 0.000 0.445 269 L N -0.524 120.671 121.223 -0.047 0.000 2.017 269 L HA -0.125 4.254 4.340 0.065 0.000 0.208 269 L C 2.540 179.325 176.870 -0.141 0.000 1.073 269 L CA 1.949 56.761 54.840 -0.047 0.000 0.745 269 L CB -1.080 40.986 42.059 0.011 0.000 0.894 269 L HN 0.452 nan 8.230 nan 0.000 0.432 270 G N -0.116 108.555 108.800 -0.215 0.000 2.475 270 G HA2 -0.300 3.700 3.960 0.065 0.000 0.220 270 G HA3 -0.300 3.700 3.960 0.065 0.000 0.220 270 G C 1.650 176.268 174.900 -0.470 0.000 1.125 270 G CA 0.874 45.760 45.100 -0.356 0.000 0.755 270 G HN 0.398 nan 8.290 nan 0.000 0.565 271 K N -0.632 119.491 120.400 -0.461 0.000 2.116 271 K HA 0.111 4.470 4.320 0.065 0.000 0.203 271 K C 2.342 178.891 176.600 -0.085 0.000 1.052 271 K CA 0.643 56.799 56.287 -0.218 0.000 0.952 271 K CB -0.245 32.186 32.500 -0.115 0.000 0.729 271 K HN 0.268 nan 8.250 nan 0.000 0.446 272 L N 1.529 122.695 121.223 -0.096 0.000 1.989 272 L HA -0.172 4.208 4.340 0.065 0.000 0.211 272 L C 2.268 179.070 176.870 -0.114 0.000 1.071 272 L CA 1.974 56.776 54.840 -0.064 0.000 0.749 272 L CB -0.756 41.278 42.059 -0.041 0.000 0.890 272 L HN 0.132 nan 8.230 nan 0.000 0.431 273 A N -0.327 122.387 122.820 -0.175 0.000 1.883 273 A HA -0.196 4.163 4.320 0.065 0.000 0.217 273 A C 2.483 179.881 177.584 -0.310 0.000 1.186 273 A CA 2.396 54.256 52.037 -0.296 0.000 0.624 273 A CB -1.428 17.376 19.000 -0.326 0.000 0.822 273 A HN 0.649 nan 8.150 nan 0.000 0.444 274 A N -0.724 121.972 122.820 -0.207 0.000 1.873 274 A HA -0.298 4.062 4.320 0.065 0.000 0.218 274 A C 2.154 179.673 177.584 -0.107 0.000 1.193 274 A CA 2.049 53.980 52.037 -0.177 0.000 0.629 274 A CB -0.787 18.143 19.000 -0.116 0.000 0.826 274 A HN 0.686 nan 8.150 nan 0.000 0.447 275 Q N -1.261 118.523 119.800 -0.027 0.000 1.993 275 Q HA -0.219 4.160 4.340 0.065 0.000 0.202 275 Q C 2.211 178.207 176.000 -0.007 0.000 0.984 275 Q CA 1.679 57.496 55.803 0.025 0.000 0.837 275 Q CB -0.247 28.521 28.738 0.050 0.000 0.902 275 Q HN 0.686 nan 8.270 nan 0.000 0.423 276 E N 0.532 120.695 120.200 -0.061 0.000 2.049 276 E HA -0.185 4.205 4.350 0.065 0.000 0.198 276 E C 1.900 178.451 176.600 -0.082 0.000 1.007 276 E CA 1.528 57.904 56.400 -0.040 0.000 0.809 276 E CB -0.042 29.626 29.700 -0.055 0.000 0.749 276 E HN 0.285 nan 8.360 nan 0.000 0.450 277 M N -0.745 118.640 119.600 -0.359 0.000 2.132 277 M HA -0.141 4.378 4.480 0.065 0.000 0.263 277 M C 1.994 178.433 176.300 0.233 0.000 1.065 277 M CA 0.778 55.938 55.300 -0.232 0.000 1.122 277 M CB -0.196 32.013 32.600 -0.651 0.000 1.365 277 M HN 0.154 nan 8.290 nan 0.000 0.411 278 L N 0.609 121.932 121.223 0.166 0.000 2.046 278 L HA -0.095 4.284 4.340 0.065 0.000 0.208 278 L C 2.665 179.639 176.870 0.173 0.000 1.077 278 L CA 2.061 57.024 54.840 0.205 0.000 0.747 278 L CB -1.055 41.064 42.059 0.100 0.000 0.896 278 L HN 0.231 nan 8.230 nan 0.000 0.432 279 A N -1.358 121.532 122.820 0.117 0.000 2.067 279 A HA 0.006 4.365 4.320 0.065 0.000 0.219 279 A C 2.279 179.909 177.584 0.076 0.000 1.158 279 A CA 1.391 53.483 52.037 0.091 0.000 0.661 279 A CB -0.678 18.366 19.000 0.073 0.000 0.801 279 A HN 0.423 nan 8.150 nan 0.000 0.452 280 A N -2.273 120.602 122.820 0.092 0.000 2.132 280 A HA 0.446 4.806 4.320 0.065 0.000 0.213 280 A C 0.641 178.069 177.584 -0.261 0.000 1.154 280 A CA 0.304 52.311 52.037 -0.049 0.000 0.753 280 A CB -0.103 18.925 19.000 0.047 0.000 0.826 280 A HN 0.447 nan 8.150 nan 0.000 0.469 281 Y N 0.000 120.370 120.300 0.117 0.000 2.660 281 Y HA 0.000 4.589 4.550 0.066 0.000 0.201 281 Y CA 0.000 58.177 58.100 0.129 0.000 1.940 281 Y CB 0.000 38.533 38.460 0.122 0.000 1.050 281 Y HN 0.000 nan 8.280 nan 0.000 0.758