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 1izy_1_B 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 KNDRFVISLC 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 0.000 174.653 174.600 0.088 0.000 1.055 6 S CA 0.000 58.240 58.200 0.068 0.000 1.107 6 S CB 0.000 63.231 63.200 0.051 0.000 0.593 7 K N 1.470 121.879 120.400 0.014 0.000 2.440 7 K HA 0.405 4.709 4.320 -0.028 0.000 0.206 7 K C 0.074 176.664 176.600 -0.016 0.000 1.025 7 K CA 0.038 56.324 56.287 -0.002 0.000 1.135 7 K CB -0.620 31.814 32.500 -0.112 0.000 0.856 7 K HN 0.770 nan 8.250 nan 0.000 0.502 8 N N 2.210 120.905 118.700 -0.008 0.000 2.472 8 N HA 0.208 4.931 4.740 -0.028 0.000 0.277 8 N C -2.754 172.749 175.510 -0.012 0.000 1.081 8 N CA -1.716 51.319 53.050 -0.026 0.000 0.973 8 N CB 1.319 39.801 38.487 -0.009 0.000 1.105 8 N HN 0.078 nan 8.380 nan 0.000 0.470 9 P HA -0.038 nan 4.420 nan 0.000 0.268 9 P C -1.029 176.372 177.300 0.168 0.000 1.208 9 P CA 0.299 63.396 63.100 -0.004 0.000 0.777 9 P CB 0.559 32.138 31.700 -0.200 0.000 0.875 10 Q N 0.693 120.653 119.800 0.268 0.000 2.333 10 Q HA 0.344 4.667 4.340 -0.028 0.000 0.265 10 Q C -0.651 175.539 176.000 0.317 0.000 0.989 10 Q CA -1.102 54.879 55.803 0.297 0.000 0.842 10 Q CB 1.401 30.280 28.738 0.236 0.000 1.262 10 Q HN 0.165 nan 8.270 nan 0.000 0.451 11 V N 2.302 122.337 119.914 0.201 0.000 2.843 11 V HA -0.130 3.974 4.120 -0.028 0.000 0.305 11 V C 0.371 176.382 176.094 -0.138 0.000 1.120 11 V CA 0.825 63.040 62.300 -0.142 0.000 1.254 11 V CB 0.231 32.013 31.823 -0.069 0.000 0.901 11 V HN 0.774 nan 8.190 nan 0.000 0.503 12 D N 3.778 123.921 120.400 -0.428 0.000 2.458 12 D HA 0.352 4.975 4.640 -0.028 0.000 0.258 12 D C 0.840 176.994 176.300 -0.244 0.000 1.134 12 D CA -0.046 53.695 54.000 -0.431 0.000 0.915 12 D CB 1.045 41.333 40.800 -0.854 0.000 1.028 12 D HN 0.433 nan 8.370 nan 0.000 0.508 13 I N 2.442 122.953 120.570 -0.097 0.000 2.597 13 I HA -0.219 3.935 4.170 -0.028 0.000 0.262 13 I C 2.162 178.226 176.117 -0.089 0.000 1.194 13 I CA 2.161 63.409 61.300 -0.086 0.000 1.437 13 I CB -1.219 36.769 38.000 -0.019 0.000 1.096 13 I HN 0.559 nan 8.210 nan 0.000 0.451 14 A N -0.843 121.939 122.820 -0.063 0.000 2.119 14 A HA 0.201 4.505 4.320 -0.028 0.000 0.217 14 A C 1.279 178.764 177.584 -0.166 0.000 1.153 14 A CA 1.450 53.457 52.037 -0.049 0.000 0.692 14 A CB -0.126 18.912 19.000 0.063 0.000 0.799 14 A HN 0.822 nan 8.150 nan 0.000 0.458 15 E N -0.496 119.525 120.200 -0.300 0.000 2.369 15 E HA 0.423 4.756 4.350 -0.028 0.000 0.270 15 E C -1.441 174.950 176.600 -0.349 0.000 0.909 15 E CA -0.857 55.273 56.400 -0.450 0.000 0.775 15 E CB 1.240 30.344 29.700 -0.994 0.000 1.270 15 E HN 0.146 nan 8.360 nan 0.000 0.445 16 D N 2.552 122.783 120.400 -0.282 0.000 2.382 16 D HA 0.080 4.704 4.640 -0.028 0.000 0.259 16 D C -0.409 175.772 176.300 -0.199 0.000 1.224 16 D CA 0.498 54.382 54.000 -0.194 0.000 0.894 16 D CB 0.064 40.784 40.800 -0.132 0.000 1.127 16 D HN 0.494 nan 8.370 nan 0.000 0.487 17 N N 1.879 120.459 118.700 -0.200 0.000 2.727 17 N HA -0.209 4.515 4.740 -0.028 0.000 0.249 17 N C -1.182 174.197 175.510 -0.218 0.000 1.048 17 N CA 0.879 53.841 53.050 -0.147 0.000 0.714 17 N CB -0.952 37.566 38.487 0.051 0.000 0.959 17 N HN 0.488 nan 8.380 nan 0.000 0.544 18 A N 0.002 122.516 122.820 -0.511 0.000 2.320 18 A HA 0.852 5.156 4.320 -0.028 0.000 0.334 18 A C -0.429 176.692 177.584 -0.770 0.000 1.147 18 A CA -0.270 51.545 52.037 -0.369 0.000 0.820 18 A CB 0.882 19.679 19.000 -0.338 0.000 1.218 18 A HN 0.161 nan 8.150 nan 0.000 0.482 19 F N -0.038 119.874 119.950 -0.064 0.000 2.591 19 F HA 0.607 5.118 4.527 -0.028 0.000 0.309 19 F C -0.557 175.197 175.800 -0.076 0.000 1.098 19 F CA -0.393 57.550 58.000 -0.095 0.000 0.937 19 F CB 1.806 40.792 39.000 -0.023 0.000 1.250 19 F HN 0.497 nan 8.300 nan 0.000 0.447 20 F N 1.847 121.881 119.950 0.140 0.000 2.380 20 F HA 0.574 5.084 4.527 -0.028 0.000 0.319 20 F C -2.057 173.613 175.800 -0.215 0.000 1.113 20 F CA -2.492 55.435 58.000 -0.121 0.000 1.056 20 F CB 0.203 39.083 39.000 -0.201 0.000 1.289 20 F HN 0.149 nan 8.300 nan 0.000 0.515 21 P HA 0.099 nan 4.420 nan 0.000 0.272 21 P C -0.794 176.363 177.300 -0.238 0.000 1.223 21 P CA -0.369 62.444 63.100 -0.479 0.000 0.784 21 P CB 0.529 31.572 31.700 -1.094 0.000 0.923 22 S N 0.373 116.000 115.700 -0.122 0.000 2.576 22 S HA 0.189 4.643 4.470 -0.028 0.000 0.272 22 S C 1.686 176.274 174.600 -0.020 0.000 1.352 22 S CA 0.290 58.477 58.200 -0.023 0.000 1.021 22 S CB -0.025 63.198 63.200 0.038 0.000 0.887 22 S HN 0.510 nan 8.310 nan 0.000 0.542 23 E N 0.822 121.032 120.200 0.016 0.000 2.110 23 E HA -0.124 4.210 4.350 -0.028 0.000 0.193 23 E C 1.688 178.297 176.600 0.015 0.000 0.988 23 E CA 1.728 58.133 56.400 0.007 0.000 0.804 23 E CB -1.360 28.355 29.700 0.025 0.000 0.745 23 E HN 0.912 nan 8.360 nan 0.000 0.458 24 Y N 2.011 122.293 120.300 -0.031 0.000 2.145 24 Y HA -0.209 4.324 4.550 -0.027 0.000 0.286 24 Y C 2.858 178.732 175.900 -0.042 0.000 1.145 24 Y CA 2.767 60.849 58.100 -0.030 0.000 1.148 24 Y CB -0.191 38.255 38.460 -0.023 0.000 0.981 24 Y HN 0.319 nan 8.280 nan 0.000 0.507 25 S N 0.053 115.788 115.700 0.058 0.000 2.387 25 S HA -0.154 4.300 4.470 -0.028 0.000 0.226 25 S C 2.032 176.616 174.600 -0.026 0.000 1.026 25 S CA 1.199 59.415 58.200 0.027 0.000 0.972 25 S CB -0.999 62.400 63.200 0.332 0.000 0.814 25 S HN 0.528 nan 8.310 nan 0.000 0.477 26 L N 2.195 123.382 121.223 -0.060 0.000 2.127 26 L HA -0.102 4.222 4.340 -0.028 0.000 0.211 26 L C 2.800 179.662 176.870 -0.013 0.000 1.089 26 L CA 1.614 56.439 54.840 -0.025 0.000 0.757 26 L CB -0.675 41.346 42.059 -0.064 0.000 0.899 26 L HN 0.591 nan 8.230 nan 0.000 0.434 27 S N -2.090 113.543 115.700 -0.111 0.000 2.528 27 S HA -0.110 4.343 4.470 -0.028 0.000 0.219 27 S C 1.678 176.162 174.600 -0.194 0.000 0.985 27 S CA 0.165 58.291 58.200 -0.124 0.000 0.914 27 S CB 0.233 63.348 63.200 -0.143 0.000 0.776 27 S HN 0.294 nan 8.310 nan 0.000 0.526 28 Q N 0.680 120.275 119.800 -0.341 0.000 2.163 28 Q HA 0.136 4.459 4.340 -0.028 0.000 0.198 28 Q C 0.383 176.171 176.000 -0.353 0.000 0.954 28 Q CA 1.311 56.796 55.803 -0.531 0.000 0.851 28 Q CB -0.169 28.008 28.738 -0.934 0.000 0.928 28 Q HN 0.696 nan 8.270 nan 0.000 0.459 29 Y N -0.756 119.642 120.300 0.162 0.000 2.588 29 Y HA 0.359 4.892 4.550 -0.028 0.000 0.247 29 Y C -0.055 175.917 175.900 0.120 0.000 1.157 29 Y CA 0.043 58.249 58.100 0.178 0.000 1.215 29 Y CB 0.460 39.128 38.460 0.347 0.000 1.245 29 Y HN 0.048 nan 8.280 nan 0.000 0.534 30 T N -3.312 111.370 114.554 0.215 0.000 2.865 30 T HA 0.782 5.115 4.350 -0.028 0.000 0.294 30 T C -0.602 174.141 174.700 0.071 0.000 1.119 30 T CA -0.893 61.299 62.100 0.152 0.000 1.007 30 T CB 2.409 71.388 68.868 0.184 0.000 1.225 30 T HN -0.091 nan 8.240 nan 0.000 0.515 31 S N -0.131 115.592 115.700 0.039 0.000 2.550 31 S HA 0.595 5.048 4.470 -0.028 0.000 0.270 31 S C -2.443 172.155 174.600 -0.004 0.000 1.145 31 S CA -1.132 57.078 58.200 0.016 0.000 0.852 31 S CB 1.538 64.749 63.200 0.019 0.000 1.119 31 S HN 0.555 nan 8.310 nan 0.000 0.465 32 P HA 0.131 nan 4.420 nan 0.000 0.226 32 P C -0.560 176.726 177.300 -0.023 0.000 1.153 32 P CA 0.619 63.709 63.100 -0.017 0.000 0.777 32 P CB 0.173 31.866 31.700 -0.012 0.000 0.794 33 V N -0.937 118.966 119.914 -0.018 0.000 2.789 33 V HA 0.346 4.449 4.120 -0.028 0.000 0.311 33 V C 0.337 176.416 176.094 -0.026 0.000 1.073 33 V CA -0.771 61.515 62.300 -0.024 0.000 0.921 33 V CB 2.046 33.859 31.823 -0.017 0.000 1.009 33 V HN -0.026 nan 8.190 nan 0.000 0.426 34 S N 1.186 116.860 115.700 -0.044 0.000 2.707 34 S HA 0.375 4.829 4.470 -0.028 0.000 0.276 34 S C 0.117 174.697 174.600 -0.033 0.000 1.179 34 S CA -0.504 57.670 58.200 -0.043 0.000 0.992 34 S CB 1.249 64.407 63.200 -0.070 0.000 1.030 34 S HN 0.664 nan 8.310 nan 0.000 0.554 35 D N 0.108 120.499 120.400 -0.017 0.000 2.325 35 D HA 0.198 4.822 4.640 -0.028 0.000 0.225 35 D C 0.162 176.460 176.300 -0.004 0.000 1.096 35 D CA -0.214 53.789 54.000 0.006 0.000 0.844 35 D CB -0.545 40.279 40.800 0.040 0.000 0.925 35 D HN 0.400 nan 8.370 nan 0.000 0.513 36 L N 1.032 122.220 121.223 -0.058 0.000 2.706 36 L HA -0.051 4.273 4.340 -0.028 0.000 0.282 36 L C 0.649 177.484 176.870 -0.057 0.000 1.219 36 L CA 0.997 55.774 54.840 -0.104 0.000 0.935 36 L CB 0.359 42.223 42.059 -0.325 0.000 1.204 36 L HN -0.107 nan 8.230 nan 0.000 0.491 37 D N 2.310 122.731 120.400 0.035 0.000 2.957 37 D HA 0.203 4.826 4.640 -0.028 0.000 0.175 37 D C 0.890 177.226 176.300 0.060 0.000 1.502 37 D CA 0.574 54.598 54.000 0.041 0.000 1.524 37 D CB -0.068 40.768 40.800 0.059 0.000 1.300 37 D HN 0.539 nan 8.370 nan 0.000 0.241 38 G N 0.984 109.882 108.800 0.163 0.000 3.180 38 G HA2 0.258 4.201 3.960 -0.028 0.000 0.252 38 G HA3 0.258 4.201 3.960 -0.028 0.000 0.252 38 G C 0.020 174.943 174.900 0.038 0.000 0.871 38 G CA -0.104 45.052 45.100 0.094 0.000 1.979 38 G HN 0.201 nan 8.290 nan 0.000 0.624 39 V N 1.102 120.979 119.914 -0.062 0.000 2.052 39 V HA 0.295 4.398 4.120 -0.028 0.000 0.281 39 V C 0.814 176.734 176.094 -0.291 0.000 1.668 39 V CA 0.456 62.689 62.300 -0.112 0.000 1.621 39 V CB -0.884 30.948 31.823 0.016 0.000 1.488 39 V HN 0.601 nan 8.190 nan 0.000 0.513 40 D N 1.947 121.936 120.400 -0.686 0.000 2.472 40 D HA 0.619 5.242 4.640 -0.028 0.000 0.234 40 D C -0.894 174.934 176.300 -0.787 0.000 1.088 40 D CA -0.376 53.314 54.000 -0.516 0.000 0.882 40 D CB 0.686 41.305 40.800 -0.302 0.000 1.037 40 D HN 0.411 nan 8.370 nan 0.000 0.520 41 Y N 1.777 122.104 120.300 0.045 0.000 2.541 41 Y HA 0.320 4.854 4.550 -0.027 0.000 0.350 41 Y C -1.542 174.372 175.900 0.023 0.000 1.075 41 Y CA -2.023 56.102 58.100 0.042 0.000 1.302 41 Y CB 2.066 40.557 38.460 0.051 0.000 1.094 41 Y HN 0.377 nan 8.280 nan 0.000 0.579 42 P HA 0.011 nan 4.420 nan 0.000 0.221 42 P C 0.290 177.631 177.300 0.068 0.000 1.155 42 P CA 0.688 63.831 63.100 0.071 0.000 0.812 42 P CB 0.445 32.170 31.700 0.042 0.000 0.801 43 K N 2.575 123.028 120.400 0.087 0.000 2.432 43 K HA 0.423 4.726 4.320 -0.028 0.000 0.226 43 K C -2.304 174.334 176.600 0.063 0.000 1.057 43 K CA -1.718 54.606 56.287 0.062 0.000 1.034 43 K CB -0.522 32.016 32.500 0.063 0.000 1.561 43 K HN 0.293 nan 8.250 nan 0.000 0.492 44 P HA 0.137 nan 4.420 nan 0.000 0.277 44 P C -0.655 176.604 177.300 -0.070 0.000 1.240 44 P CA -0.482 62.601 63.100 -0.027 0.000 0.798 44 P CB 0.524 32.191 31.700 -0.055 0.000 0.979 45 Y N 1.926 122.027 120.300 -0.332 0.000 2.620 45 Y HA 0.259 4.794 4.550 -0.026 0.000 0.330 45 Y C 1.444 177.151 175.900 -0.322 0.000 1.186 45 Y CA 0.494 58.342 58.100 -0.421 0.000 1.467 45 Y CB 0.341 38.180 38.460 -1.035 0.000 1.262 45 Y HN 0.527 nan 8.280 nan 0.000 0.550 46 R N 4.273 124.348 120.500 -0.709 0.000 2.509 46 R HA 0.394 4.717 4.340 -0.028 0.000 0.300 46 R C 0.890 176.722 176.300 -0.781 0.000 0.985 46 R CA 0.340 56.081 56.100 -0.597 0.000 1.092 46 R CB -0.757 29.371 30.300 -0.288 0.000 1.237 46 R HN 0.934 nan 8.270 nan 0.000 0.546 47 G N -0.479 107.319 108.800 -1.670 0.000 2.479 47 G HA2 0.344 4.287 3.960 -0.028 0.000 0.275 47 G HA3 0.344 4.287 3.960 -0.028 0.000 0.275 47 G C 1.083 175.752 174.900 -0.385 0.000 1.421 47 G CA 0.699 45.266 45.100 -0.890 0.000 1.059 47 G HN 0.690 nan 8.290 nan 0.000 0.535 48 K N -1.584 118.868 120.400 0.087 0.000 2.440 48 K HA 0.301 4.605 4.320 -0.028 0.000 0.207 48 K C 0.706 177.388 176.600 0.137 0.000 1.112 48 K CA 0.144 56.469 56.287 0.063 0.000 1.036 48 K CB -0.309 32.193 32.500 0.002 0.000 0.935 48 K HN 0.658 nan 8.250 nan 0.000 0.564 49 H N 1.640 120.856 119.070 0.243 0.000 2.764 49 H HA 0.385 4.925 4.556 -0.026 0.000 0.341 49 H C -0.326 175.159 175.328 0.261 0.000 1.072 49 H CA 0.566 56.725 56.048 0.186 0.000 1.444 49 H CB 0.902 30.689 29.762 0.042 0.000 1.458 49 H HN 0.312 nan 8.280 nan 0.000 0.572 50 K N 2.893 123.470 120.400 0.295 0.000 2.318 50 K HA 0.378 4.681 4.320 -0.028 0.000 0.249 50 K C -0.433 176.433 176.600 0.443 0.000 0.942 50 K CA -0.954 55.545 56.287 0.352 0.000 0.808 50 K CB 2.342 35.005 32.500 0.272 0.000 1.189 50 K HN 0.351 nan 8.250 nan 0.000 0.428 51 I N 2.561 123.347 120.570 0.361 0.000 2.692 51 I HA 0.059 4.213 4.170 -0.028 0.000 0.284 51 I C 0.252 176.552 176.117 0.304 0.000 1.159 51 I CA -0.084 61.389 61.300 0.290 0.000 1.423 51 I CB 0.140 38.268 38.000 0.213 0.000 1.380 51 I HN 0.534 nan 8.210 nan 0.000 0.580 52 L N 6.752 128.053 121.223 0.130 0.000 2.280 52 L HA 0.406 4.730 4.340 -0.028 0.000 0.287 52 L C -0.802 176.107 176.870 0.064 0.000 1.023 52 L CA -0.565 54.195 54.840 -0.134 0.000 0.819 52 L CB 1.460 43.117 42.059 -0.669 0.000 1.212 52 L HN 0.260 nan 8.230 nan 0.000 0.420 53 V N 6.816 126.815 119.914 0.141 0.000 2.350 53 V HA 0.330 4.433 4.120 -0.028 0.000 0.276 53 V C 0.384 176.510 176.094 0.054 0.000 1.028 53 V CA -0.320 62.088 62.300 0.181 0.000 0.860 53 V CB 1.500 33.532 31.823 0.348 0.000 0.990 53 V HN 0.568 nan 8.190 nan 0.000 0.453 54 I N 5.142 125.700 120.570 -0.021 0.000 2.291 54 I HA 0.603 4.756 4.170 -0.028 0.000 0.290 54 I C 0.591 176.657 176.117 -0.084 0.000 1.050 54 I CA 0.082 61.355 61.300 -0.045 0.000 1.245 54 I CB 1.146 39.122 38.000 -0.039 0.000 1.405 54 I HN 0.703 nan 8.210 nan 0.000 0.478 55 A N 5.240 128.026 122.820 -0.055 0.000 2.309 55 A HA 0.921 5.225 4.320 -0.028 0.000 0.317 55 A C -0.262 177.249 177.584 -0.122 0.000 1.134 55 A CA -0.640 51.336 52.037 -0.102 0.000 0.866 55 A CB 1.195 20.162 19.000 -0.055 0.000 1.329 55 A HN 0.688 nan 8.150 nan 0.000 0.477 56 A N 0.108 122.819 122.820 -0.182 0.000 2.331 56 A HA 0.534 4.837 4.320 -0.028 0.000 0.283 56 A C -0.123 177.363 177.584 -0.163 0.000 1.142 56 A CA 0.002 51.940 52.037 -0.166 0.000 0.812 56 A CB 0.153 19.034 19.000 -0.198 0.000 1.074 56 A HN 0.758 nan 8.150 nan 0.000 0.497 57 D N 0.564 120.901 120.400 -0.106 0.000 2.431 57 D HA 0.197 4.820 4.640 -0.028 0.000 0.213 57 D C 0.001 176.261 176.300 -0.068 0.000 1.130 57 D CA 0.032 53.984 54.000 -0.081 0.000 0.834 57 D CB 0.418 41.192 40.800 -0.042 0.000 0.985 57 D HN 0.444 nan 8.370 nan 0.000 0.504 58 E N 0.501 120.649 120.200 -0.086 0.000 2.248 58 E HA 0.368 4.702 4.350 -0.028 0.000 0.267 58 E C 0.407 176.918 176.600 -0.148 0.000 0.877 58 E CA -0.730 55.630 56.400 -0.065 0.000 0.759 58 E CB 2.226 31.914 29.700 -0.019 0.000 1.182 58 E HN -0.073 nan 8.360 nan 0.000 0.418 59 R N 3.024 123.400 120.500 -0.207 0.000 2.175 59 R HA 0.158 4.481 4.340 -0.028 0.000 0.202 59 R C -0.327 175.597 176.300 -0.627 0.000 1.018 59 R CA 0.314 56.134 56.100 -0.466 0.000 1.029 59 R CB 0.222 30.141 30.300 -0.636 0.000 0.959 59 R HN 0.469 nan 8.270 nan 0.000 0.480 60 Y N 1.123 121.385 120.300 -0.064 0.000 2.335 60 Y HA 0.334 4.868 4.550 -0.028 0.000 0.339 60 Y C -0.517 175.379 175.900 -0.008 0.000 0.987 60 Y CA -1.090 56.980 58.100 -0.050 0.000 1.140 60 Y CB 1.489 39.926 38.460 -0.039 0.000 1.173 60 Y HN -0.025 nan 8.280 nan 0.000 0.486 61 L N 7.301 128.601 121.223 0.129 0.000 2.296 61 L HA 0.665 4.988 4.340 -0.028 0.000 0.286 61 L C -2.848 174.138 176.870 0.192 0.000 1.023 61 L CA -2.491 52.436 54.840 0.145 0.000 0.812 61 L CB 1.387 43.525 42.059 0.132 0.000 1.223 61 L HN 0.302 nan 8.230 nan 0.000 0.421 62 P HA 0.336 nan 4.420 nan 0.000 0.281 62 P C -0.943 176.428 177.300 0.119 0.000 1.252 62 P CA -0.369 62.814 63.100 0.139 0.000 0.778 62 P CB 0.995 32.769 31.700 0.123 0.000 0.895 63 T N -1.415 113.198 114.554 0.099 0.000 2.884 63 T HA 0.202 4.535 4.350 -0.028 0.000 0.277 63 T C 1.133 175.878 174.700 0.075 0.000 0.976 63 T CA -0.452 61.683 62.100 0.058 0.000 0.956 63 T CB 0.445 69.317 68.868 0.007 0.000 1.113 63 T HN 0.357 nan 8.240 nan 0.000 0.554 64 D N 0.203 120.653 120.400 0.084 0.000 2.221 64 D HA -0.196 4.427 4.640 -0.028 0.000 0.204 64 D C 1.045 177.392 176.300 0.080 0.000 0.982 64 D CA 1.385 55.446 54.000 0.102 0.000 0.857 64 D CB -0.806 40.082 40.800 0.146 0.000 0.934 64 D HN 0.864 nan 8.370 nan 0.000 0.475 65 N N -1.470 117.268 118.700 0.063 0.000 2.273 65 N HA 0.230 4.954 4.740 -0.028 0.000 0.231 65 N C 1.184 176.723 175.510 0.049 0.000 1.134 65 N CA 0.117 53.195 53.050 0.047 0.000 0.856 65 N CB 0.597 39.099 38.487 0.025 0.000 1.068 65 N HN 0.243 nan 8.380 nan 0.000 0.510 66 G N 1.095 109.932 108.800 0.061 0.000 2.245 66 G HA2 -0.347 3.596 3.960 -0.028 0.000 0.264 66 G HA3 -0.347 3.596 3.960 -0.028 0.000 0.264 66 G C -0.041 174.910 174.900 0.084 0.000 0.985 66 G CA 0.265 45.404 45.100 0.065 0.000 0.625 66 G HN 0.446 nan 8.290 nan 0.000 0.536 67 K N 0.160 120.621 120.400 0.101 0.000 2.237 67 K HA 0.542 4.845 4.320 -0.028 0.000 0.270 67 K C 0.003 176.711 176.600 0.181 0.000 1.015 67 K CA -0.695 55.699 56.287 0.177 0.000 0.949 67 K CB 0.913 33.528 32.500 0.193 0.000 0.976 67 K HN 0.029 nan 8.250 nan 0.000 0.472 68 L N 2.827 124.169 121.223 0.198 0.000 2.312 68 L HA 0.303 4.627 4.340 -0.028 0.000 0.281 68 L C -0.519 176.555 176.870 0.341 0.000 1.070 68 L CA -0.305 54.662 54.840 0.212 0.000 0.805 68 L CB 0.359 42.481 42.059 0.105 0.000 1.174 68 L HN 0.466 nan 8.230 nan 0.000 0.434 69 F N 2.471 122.502 119.950 0.135 0.000 2.405 69 F HA 0.294 4.805 4.527 -0.027 0.000 0.355 69 F C 0.628 176.484 175.800 0.093 0.000 1.121 69 F CA -0.954 57.095 58.000 0.080 0.000 1.112 69 F CB 1.330 40.318 39.000 -0.019 0.000 1.126 69 F HN 0.450 nan 8.300 nan 0.000 0.481 70 S N 5.401 121.077 115.700 -0.040 0.000 2.701 70 S HA 0.260 4.714 4.470 -0.028 0.000 0.317 70 S C 0.313 174.655 174.600 -0.431 0.000 1.149 70 S CA 0.137 58.150 58.200 -0.312 0.000 1.052 70 S CB -0.517 62.495 63.200 -0.314 0.000 1.257 70 S HN 0.974 nan 8.310 nan 0.000 0.532 71 T N 3.399 117.562 114.554 -0.651 0.000 2.628 71 T HA 0.896 5.230 4.350 -0.028 0.000 0.223 71 T C 0.587 175.059 174.700 -0.380 0.000 0.959 71 T CA 0.563 62.352 62.100 -0.517 0.000 1.113 71 T CB 0.645 69.098 68.868 -0.692 0.000 2.140 71 T HN 1.128 nan 8.240 nan 0.000 0.516 72 G N 0.847 109.446 108.800 -0.335 0.000 2.270 72 G HA2 0.065 4.008 3.960 -0.028 0.000 0.268 72 G HA3 0.065 4.008 3.960 -0.028 0.000 0.268 72 G C -1.380 173.327 174.900 -0.320 0.000 1.312 72 G CA -0.630 44.267 45.100 -0.338 0.000 1.050 72 G HN 0.775 nan 8.290 nan 0.000 0.474 73 N N 0.453 118.929 118.700 -0.373 0.000 2.529 73 N HA 0.352 5.075 4.740 -0.028 0.000 0.278 73 N C -0.353 175.047 175.510 -0.182 0.000 1.146 73 N CA -0.022 52.857 53.050 -0.285 0.000 0.980 73 N CB 1.005 39.238 38.487 -0.424 0.000 1.124 73 N HN 0.642 nan 8.380 nan 0.000 0.458 74 H N 3.110 122.058 119.070 -0.202 0.000 2.742 74 H HA 0.163 4.702 4.556 -0.028 0.000 0.302 74 H C -1.478 173.741 175.328 -0.181 0.000 1.069 74 H CA -1.265 54.639 56.048 -0.239 0.000 1.446 74 H CB 1.132 30.779 29.762 -0.190 0.000 1.462 74 H HN 0.427 nan 8.280 nan 0.000 0.499 75 P HA -0.229 nan 4.420 nan 0.000 0.214 75 P C 1.279 178.493 177.300 -0.142 0.000 1.163 75 P CA 1.491 64.300 63.100 -0.484 0.000 0.889 75 P CB 0.240 31.491 31.700 -0.748 0.000 0.790 76 I N -0.377 120.239 120.570 0.076 0.000 2.208 76 I HA -0.246 3.907 4.170 -0.028 0.000 0.245 76 I C 2.133 178.317 176.117 0.112 0.000 1.097 76 I CA 1.638 63.008 61.300 0.116 0.000 1.363 76 I CB -0.758 37.336 38.000 0.157 0.000 1.051 76 I HN 0.018 nan 8.210 nan 0.000 0.413 77 E N -0.079 120.218 120.200 0.161 0.000 2.274 77 E HA -0.114 4.219 4.350 -0.028 0.000 0.194 77 E C 1.955 178.724 176.600 0.281 0.000 0.996 77 E CA 1.332 57.801 56.400 0.114 0.000 0.840 77 E CB -0.015 29.691 29.700 0.009 0.000 0.772 77 E HN 0.508 nan 8.360 nan 0.000 0.491 78 T N 0.906 115.610 114.554 0.251 0.000 2.925 78 T HA 0.061 4.395 4.350 -0.028 0.000 0.245 78 T C 1.943 176.818 174.700 0.291 0.000 1.025 78 T CA 0.385 62.712 62.100 0.379 0.000 1.149 78 T CB 0.014 69.060 68.868 0.297 0.000 0.866 78 T HN 0.041 nan 8.240 nan 0.000 0.437 79 L N 0.712 122.028 121.223 0.156 0.000 2.179 79 L HA 0.129 4.453 4.340 -0.028 0.000 0.208 79 L C 2.433 179.370 176.870 0.111 0.000 1.096 79 L CA 0.648 55.614 54.840 0.211 0.000 0.779 79 L CB -0.568 41.597 42.059 0.176 0.000 0.922 79 L HN 0.204 nan 8.230 nan 0.000 0.443 80 L N -0.010 121.247 121.223 0.057 0.000 1.994 80 L HA -0.134 4.190 4.340 -0.028 0.000 0.208 80 L C 0.018 176.949 176.870 0.100 0.000 1.071 80 L CA 1.713 56.587 54.840 0.056 0.000 0.745 80 L CB -1.899 40.193 42.059 0.054 0.000 0.892 80 L HN 0.200 nan 8.230 nan 0.000 0.431 81 P HA -0.174 nan 4.420 nan 0.000 0.214 81 P C 1.821 178.997 177.300 -0.207 0.000 1.163 81 P CA 1.093 64.087 63.100 -0.177 0.000 0.883 81 P CB 0.046 31.475 31.700 -0.451 0.000 0.788 82 L N -2.236 118.834 121.223 -0.255 0.000 2.187 82 L HA -0.180 4.143 4.340 -0.028 0.000 0.213 82 L C 2.348 179.092 176.870 -0.210 0.000 1.100 82 L CA 1.597 56.297 54.840 -0.233 0.000 0.765 82 L CB -1.723 40.187 42.059 -0.248 0.000 0.904 82 L HN 0.001 nan 8.230 nan 0.000 0.437 83 Y N -0.568 119.445 120.300 -0.478 0.000 2.163 83 Y HA -0.273 4.262 4.550 -0.025 0.000 0.288 83 Y C 2.758 178.465 175.900 -0.322 0.000 1.136 83 Y CA 1.901 59.516 58.100 -0.808 0.000 1.147 83 Y CB -0.115 37.917 38.460 -0.713 0.000 0.987 83 Y HN 0.304 nan 8.280 nan 0.000 0.509 84 H N -0.569 118.499 119.070 -0.004 0.000 2.326 84 H HA -0.142 4.397 4.556 -0.028 0.000 0.301 84 H C 2.254 177.479 175.328 -0.171 0.000 1.081 84 H CA 2.157 58.220 56.048 0.025 0.000 1.334 84 H CB -0.448 29.348 29.762 0.057 0.000 1.385 84 H HN 0.281 nan 8.280 nan 0.000 0.504 85 L N -0.489 120.720 121.223 -0.023 0.000 2.127 85 L HA -0.240 4.083 4.340 -0.028 0.000 0.211 85 L C 2.391 179.335 176.870 0.124 0.000 1.089 85 L CA 1.546 56.376 54.840 -0.017 0.000 0.757 85 L CB -0.374 41.618 42.059 -0.112 0.000 0.899 85 L HN 0.408 nan 8.230 nan 0.000 0.434 86 H N 0.143 119.193 119.070 -0.034 0.000 2.261 86 H HA -0.109 4.428 4.556 -0.032 0.000 0.301 86 H C 2.151 177.452 175.328 -0.045 0.000 1.067 86 H CA 1.677 57.737 56.048 0.021 0.000 1.297 86 H CB -0.052 29.703 29.762 -0.012 0.000 1.377 86 H HN 0.222 nan 8.280 nan 0.000 0.492 87 A N 0.373 123.119 122.820 -0.123 0.000 2.186 87 A HA -0.038 4.265 4.320 -0.028 0.000 0.219 87 A C 2.211 179.747 177.584 -0.080 0.000 1.159 87 A CA 1.399 53.376 52.037 -0.099 0.000 0.680 87 A CB -1.023 17.979 19.000 0.004 0.000 0.787 87 A HN 0.620 nan 8.150 nan 0.000 0.467 88 A N -2.179 120.539 122.820 -0.170 0.000 2.307 88 A HA 0.449 4.752 4.320 -0.028 0.000 0.218 88 A C 1.712 179.164 177.584 -0.220 0.000 1.228 88 A CA 1.051 52.964 52.037 -0.206 0.000 0.857 88 A CB -0.687 18.148 19.000 -0.274 0.000 0.897 88 A HN 1.767 nan 8.150 nan 0.000 0.495 89 G N -1.632 107.032 108.800 -0.226 0.000 2.213 89 G HA2 -0.233 3.711 3.960 -0.028 0.000 0.236 89 G HA3 -0.233 3.711 3.960 -0.028 0.000 0.236 89 G C -0.040 174.723 174.900 -0.229 0.000 0.991 89 G CA 0.021 44.949 45.100 -0.285 0.000 0.629 89 G HN 0.352 nan 8.290 nan 0.000 0.517 90 F N 2.302 122.300 119.950 0.079 0.000 2.420 90 F HA 0.629 5.139 4.527 -0.028 0.000 0.352 90 F C 0.746 176.639 175.800 0.155 0.000 1.108 90 F CA 0.234 58.315 58.000 0.135 0.000 1.162 90 F CB 0.876 39.880 39.000 0.007 0.000 1.118 90 F HN 0.350 nan 8.300 nan 0.000 0.510 91 E N 3.707 124.119 120.200 0.354 0.000 2.250 91 E HA 0.680 5.013 4.350 -0.028 0.000 0.269 91 E C -1.207 175.640 176.600 0.411 0.000 1.018 91 E CA -0.669 55.937 56.400 0.344 0.000 0.873 91 E CB 1.271 31.083 29.700 0.186 0.000 1.134 91 E HN 0.511 nan 8.360 nan 0.000 0.403 92 F N -1.275 118.785 119.950 0.184 0.000 2.561 92 F HA 0.755 5.272 4.527 -0.017 0.000 0.321 92 F C -0.224 175.633 175.800 0.096 0.000 1.065 92 F CA -1.494 56.596 58.000 0.150 0.000 0.934 92 F CB 2.061 41.142 39.000 0.136 0.000 1.215 92 F HN 0.476 nan 8.300 nan 0.000 0.471 93 E N 2.607 122.909 120.200 0.169 0.000 2.244 93 E HA 0.538 4.871 4.350 -0.028 0.000 0.260 93 E C -1.716 174.918 176.600 0.057 0.000 0.884 93 E CA -0.849 55.565 56.400 0.024 0.000 0.777 93 E CB 2.065 31.855 29.700 0.151 0.000 1.197 93 E HN 0.699 nan 8.360 nan 0.000 0.416 94 V N 2.488 122.380 119.914 -0.036 0.000 2.649 94 V HA 0.697 4.801 4.120 -0.028 0.000 0.292 94 V C 0.274 176.363 176.094 -0.008 0.000 1.055 94 V CA -0.222 62.078 62.300 -0.000 0.000 1.023 94 V CB 1.085 32.844 31.823 -0.108 0.000 0.992 94 V HN 0.767 nan 8.190 nan 0.000 0.480 95 A N 3.057 125.880 122.820 0.005 0.000 2.539 95 A HA 0.853 5.156 4.320 -0.028 0.000 0.296 95 A C -0.470 177.108 177.584 -0.009 0.000 1.073 95 A CA -0.527 51.503 52.037 -0.012 0.000 0.700 95 A CB 2.240 21.217 19.000 -0.038 0.000 1.296 95 A HN 0.682 nan 8.150 nan 0.000 0.405 96 T N 1.204 115.751 114.554 -0.013 0.000 2.906 96 T HA 0.425 4.759 4.350 -0.028 0.000 0.295 96 T C 1.350 176.040 174.700 -0.017 0.000 1.061 96 T CA -0.453 61.636 62.100 -0.018 0.000 1.000 96 T CB 1.083 69.941 68.868 -0.016 0.000 1.103 96 T HN 0.476 nan 8.240 nan 0.000 0.486 97 I N 1.441 122.001 120.570 -0.018 0.000 2.194 97 I HA -0.220 3.933 4.170 -0.028 0.000 0.246 97 I C 2.565 178.678 176.117 -0.007 0.000 1.093 97 I CA 1.821 63.115 61.300 -0.010 0.000 1.355 97 I CB -0.199 37.798 38.000 -0.006 0.000 1.046 97 I HN 0.683 nan 8.210 nan 0.000 0.413 98 S N -0.501 115.194 115.700 -0.008 0.000 2.421 98 S HA 0.189 4.642 4.470 -0.028 0.000 0.224 98 S C 1.725 176.323 174.600 -0.004 0.000 1.035 98 S CA 0.633 58.831 58.200 -0.004 0.000 0.953 98 S CB 0.727 63.926 63.200 -0.002 0.000 0.810 98 S HN 0.585 nan 8.310 nan 0.000 0.497 99 G N 0.806 109.603 108.800 -0.005 0.000 2.201 99 G HA2 -0.158 3.786 3.960 -0.028 0.000 0.212 99 G HA3 -0.158 3.786 3.960 -0.028 0.000 0.212 99 G C 0.000 174.902 174.900 0.003 0.000 0.994 99 G CA -0.018 45.081 45.100 -0.002 0.000 0.644 99 G HN 0.489 nan 8.290 nan 0.000 0.508 100 L N 2.204 123.428 121.223 0.003 0.000 2.476 100 L HA 0.471 4.794 4.340 -0.028 0.000 0.264 100 L C 1.909 178.786 176.870 0.011 0.000 1.224 100 L CA -0.293 54.552 54.840 0.008 0.000 0.821 100 L CB 0.442 42.504 42.059 0.005 0.000 1.101 100 L HN 0.516 nan 8.230 nan 0.000 0.488 101 M N -0.425 119.190 119.600 0.024 0.000 2.252 101 M HA 0.150 4.614 4.480 -0.028 0.000 0.321 101 M C -0.039 176.260 176.300 -0.001 0.000 1.070 101 M CA -0.047 55.279 55.300 0.042 0.000 1.143 101 M CB -0.174 32.470 32.600 0.074 0.000 1.498 101 M HN 0.425 nan 8.290 nan 0.000 0.445 102 T N 2.649 117.200 114.554 -0.005 0.000 2.940 102 T HA 0.175 4.509 4.350 -0.028 0.000 0.309 102 T C 0.073 174.587 174.700 -0.311 0.000 1.056 102 T CA -0.307 61.674 62.100 -0.197 0.000 1.137 102 T CB 0.224 68.932 68.868 -0.267 0.000 0.976 102 T HN 0.432 nan 8.240 nan 0.000 0.547 103 K N 2.932 123.079 120.400 -0.420 0.000 2.367 103 K HA 0.425 4.729 4.320 -0.028 0.000 0.263 103 K C -0.774 175.488 176.600 -0.562 0.000 1.000 103 K CA -0.274 55.805 56.287 -0.347 0.000 0.891 103 K CB 0.928 33.283 32.500 -0.242 0.000 1.117 103 K HN 0.498 nan 8.250 nan 0.000 0.443 104 F N 0.595 120.260 119.950 -0.474 0.000 2.440 104 F HA 0.248 4.757 4.527 -0.030 0.000 0.328 104 F C 0.972 176.218 175.800 -0.923 0.000 1.070 104 F CA -0.787 56.720 58.000 -0.821 0.000 1.011 104 F CB 1.466 39.714 39.000 -1.253 0.000 1.226 104 F HN 0.322 nan 8.300 nan 0.000 0.491 105 E N 1.681 121.413 120.200 -0.780 0.000 1.998 105 E HA 0.073 4.406 4.350 -0.028 0.000 0.257 105 E C -0.267 175.604 176.600 -1.215 0.000 1.038 105 E CA -0.116 55.570 56.400 -1.191 0.000 0.869 105 E CB 0.172 28.850 29.700 -1.702 0.000 1.135 105 E HN 0.583 nan 8.360 nan 0.000 0.430 106 Y N 1.192 121.136 120.300 -0.594 0.000 2.403 106 Y HA -0.215 4.317 4.550 -0.029 0.000 0.291 106 Y C 1.843 177.517 175.900 -0.376 0.000 1.143 106 Y CA 0.818 58.656 58.100 -0.436 0.000 1.257 106 Y CB -0.149 38.169 38.460 -0.236 0.000 0.984 106 Y HN 0.681 nan 8.280 nan 0.000 0.550 107 W N -1.493 119.707 121.300 -0.166 0.000 2.721 107 W HA 0.226 4.871 4.660 -0.026 0.000 0.245 107 W C 1.059 177.465 176.519 -0.189 0.000 1.276 107 W CA 0.780 57.996 57.345 -0.215 0.000 1.342 107 W CB -0.659 28.634 29.460 -0.277 0.000 1.135 107 W HN 0.102 nan 8.180 nan 0.000 0.654 108 A N 0.525 123.136 122.820 -0.349 0.000 2.538 108 A HA 0.335 4.638 4.320 -0.028 0.000 0.269 108 A C 0.295 177.630 177.584 -0.414 0.000 1.231 108 A CA -0.481 51.350 52.037 -0.343 0.000 0.948 108 A CB -0.353 18.182 19.000 -0.774 0.000 1.110 108 A HN 0.082 nan 8.150 nan 0.000 0.529 109 M N 2.142 121.519 119.600 -0.371 0.000 2.162 109 M HA 0.317 4.780 4.480 -0.028 0.000 0.356 109 M C -2.321 173.858 176.300 -0.201 0.000 1.303 109 M CA -2.354 52.733 55.300 -0.355 0.000 1.116 109 M CB 0.720 33.131 32.600 -0.315 0.000 1.632 109 M HN -0.044 nan 8.290 nan 0.000 0.469 110 P HA 0.047 nan 4.420 nan 0.000 0.226 110 P C -0.982 176.273 177.300 -0.074 0.000 1.783 110 P CA -0.083 62.957 63.100 -0.101 0.000 0.980 110 P CB -0.325 31.321 31.700 -0.090 0.000 1.967 111 Q N 1.747 121.508 119.800 -0.066 0.000 2.394 111 Q HA 0.211 4.534 4.340 -0.028 0.000 0.303 111 Q C 1.442 177.429 176.000 -0.023 0.000 1.117 111 Q CA 2.113 57.894 55.803 -0.036 0.000 0.966 111 Q CB -0.246 28.474 28.738 -0.031 0.000 1.275 111 Q HN 0.419 nan 8.270 nan 0.000 0.429 112 K N 0.283 120.678 120.400 -0.008 0.000 3.423 112 K HA -0.162 4.141 4.320 -0.028 0.000 0.306 112 K C -0.379 176.218 176.600 -0.006 0.000 1.331 112 K CA 1.160 57.445 56.287 -0.004 0.000 0.905 112 K CB -2.426 30.069 32.500 -0.008 0.000 1.332 112 K HN 0.757 nan 8.250 nan 0.000 0.473 113 D N 0.608 121.004 120.400 -0.007 0.000 2.454 113 D HA 0.291 4.914 4.640 -0.028 0.000 0.225 113 D C 0.985 177.289 176.300 0.006 0.000 1.081 113 D CA -0.410 53.582 54.000 -0.014 0.000 0.864 113 D CB 0.942 41.720 40.800 -0.037 0.000 1.040 113 D HN 0.307 nan 8.370 nan 0.000 0.517 114 E N 2.564 122.769 120.200 0.008 0.000 2.393 114 E HA -0.179 4.154 4.350 -0.028 0.000 0.201 114 E C 0.711 177.341 176.600 0.050 0.000 1.025 114 E CA 1.004 57.422 56.400 0.029 0.000 0.856 114 E CB 0.480 30.193 29.700 0.022 0.000 0.771 114 E HN 0.607 nan 8.360 nan 0.000 0.526 115 K N -0.608 119.806 120.400 0.024 0.000 2.362 115 K HA 0.109 4.412 4.320 -0.028 0.000 0.203 115 K C 2.099 178.764 176.600 0.108 0.000 1.198 115 K CA 0.168 56.486 56.287 0.051 0.000 0.908 115 K CB 0.378 32.815 32.500 -0.104 0.000 1.236 115 K HN -0.138 nan 8.250 nan 0.000 0.487 116 V N 2.025 121.934 119.914 -0.007 0.000 2.427 116 V HA -0.215 3.888 4.120 -0.028 0.000 0.248 116 V C 2.231 178.474 176.094 0.248 0.000 1.051 116 V CA 1.458 63.811 62.300 0.088 0.000 1.048 116 V CB -0.299 31.501 31.823 -0.038 0.000 0.666 116 V HN 0.311 nan 8.190 nan 0.000 0.456 117 M N -0.650 119.053 119.600 0.172 0.000 2.156 117 M HA -0.021 4.442 4.480 -0.028 0.000 0.264 117 M C 0.074 176.535 176.300 0.268 0.000 1.067 117 M CA 1.785 57.216 55.300 0.218 0.000 1.131 117 M CB -2.498 30.180 32.600 0.130 0.000 1.368 117 M HN 0.264 nan 8.290 nan 0.000 0.416 118 P HA -0.142 nan 4.420 nan 0.000 0.216 118 P C 1.744 179.204 177.300 0.266 0.000 1.153 118 P CA 1.050 64.269 63.100 0.199 0.000 0.848 118 P CB -0.339 31.469 31.700 0.181 0.000 0.787 119 F N -0.516 119.590 119.950 0.260 0.000 2.065 119 F HA -0.290 4.221 4.527 -0.026 0.000 0.298 119 F C 2.109 178.150 175.800 0.401 0.000 1.112 119 F CA 1.383 59.580 58.000 0.328 0.000 1.212 119 F CB -0.757 38.498 39.000 0.424 0.000 0.975 119 F HN -0.174 nan 8.300 nan 0.000 0.476 120 F N 1.828 121.852 119.950 0.124 0.000 2.046 120 F HA -0.213 4.300 4.527 -0.023 0.000 0.297 120 F C 2.427 178.248 175.800 0.035 0.000 1.123 120 F CA 2.123 60.134 58.000 0.019 0.000 1.199 120 F CB -0.969 38.039 39.000 0.014 0.000 0.972 120 F HN -0.026 nan 8.300 nan 0.000 0.474 121 E N 0.438 120.524 120.200 -0.190 0.000 2.130 121 E HA -0.271 4.063 4.350 -0.028 0.000 0.196 121 E C 2.090 178.527 176.600 -0.272 0.000 0.998 121 E CA 1.759 57.985 56.400 -0.289 0.000 0.806 121 E CB -0.655 28.999 29.700 -0.077 0.000 0.738 121 E HN 0.670 nan 8.360 nan 0.000 0.459 122 Q N -0.627 119.043 119.800 -0.217 0.000 2.472 122 Q HA -0.074 4.250 4.340 -0.028 0.000 0.208 122 Q C 0.417 176.023 176.000 -0.657 0.000 0.958 122 Q CA 0.681 56.262 55.803 -0.370 0.000 0.932 122 Q CB 0.040 28.569 28.738 -0.349 0.000 1.007 122 Q HN 0.465 nan 8.270 nan 0.000 0.508 123 H N -1.726 117.175 119.070 -0.282 0.000 3.007 123 H HA 0.159 4.699 4.556 -0.027 0.000 0.251 123 H C 0.953 176.204 175.328 -0.128 0.000 1.188 123 H CA -0.296 55.608 56.048 -0.241 0.000 1.017 123 H CB 0.557 30.183 29.762 -0.226 0.000 1.805 123 H HN -0.027 nan 8.280 nan 0.000 0.659 124 K N 0.703 121.009 120.400 -0.157 0.000 2.063 124 K HA -0.177 4.127 4.320 -0.028 0.000 0.208 124 K C 2.238 178.864 176.600 0.043 0.000 1.048 124 K CA 1.523 57.722 56.287 -0.147 0.000 0.928 124 K CB 0.042 32.269 32.500 -0.455 0.000 0.713 124 K HN 0.181 nan 8.250 nan 0.000 0.442 125 S N 0.830 116.497 115.700 -0.056 0.000 2.374 125 S HA -0.147 4.306 4.470 -0.028 0.000 0.227 125 S C 1.912 176.489 174.600 -0.038 0.000 1.037 125 S CA 1.371 59.545 58.200 -0.042 0.000 1.024 125 S CB -0.308 62.839 63.200 -0.088 0.000 0.861 125 S HN 0.368 nan 8.310 nan 0.000 0.456 126 L N -0.498 120.656 121.223 -0.115 0.000 2.127 126 L HA -0.090 4.234 4.340 -0.028 0.000 0.211 126 L C 2.101 178.857 176.870 -0.190 0.000 1.089 126 L CA 1.282 55.985 54.840 -0.229 0.000 0.757 126 L CB -0.503 41.277 42.059 -0.465 0.000 0.899 126 L HN 0.341 nan 8.230 nan 0.000 0.434 127 F N -1.175 118.859 119.950 0.139 0.000 2.317 127 F HA 0.021 4.535 4.527 -0.022 0.000 0.293 127 F C 2.700 178.561 175.800 0.101 0.000 1.085 127 F CA 0.566 58.673 58.000 0.179 0.000 1.390 127 F CB -0.309 38.925 39.000 0.389 0.000 1.077 127 F HN -0.160 nan 8.300 nan 0.000 0.517 128 R N 0.158 120.816 120.500 0.263 0.000 2.075 128 R HA -0.073 4.250 4.340 -0.028 0.000 0.232 128 R C 0.442 176.792 176.300 0.083 0.000 1.126 128 R CA 1.016 57.211 56.100 0.159 0.000 0.963 128 R CB -0.506 29.863 30.300 0.115 0.000 0.858 128 R HN 0.112 nan 8.270 nan 0.000 0.435 129 N N 0.997 119.725 118.700 0.046 0.000 3.114 129 N HA 0.170 4.894 4.740 -0.028 0.000 0.289 129 N C -2.508 173.001 175.510 -0.001 0.000 1.519 129 N CA -1.764 51.294 53.050 0.014 0.000 1.026 129 N CB 0.862 39.345 38.487 -0.007 0.000 1.306 129 N HN 0.079 nan 8.380 nan 0.000 0.495 130 P HA 0.182 nan 4.420 nan 0.000 0.274 130 P C -0.379 176.916 177.300 -0.008 0.000 1.256 130 P CA -0.287 62.813 63.100 -0.001 0.000 0.795 130 P CB 1.768 33.483 31.700 0.024 0.000 1.038 131 K N 0.188 120.580 120.400 -0.013 0.000 2.098 131 K HA 0.234 4.538 4.320 -0.028 0.000 0.258 131 K C 0.315 176.908 176.600 -0.011 0.000 0.973 131 K CA -0.708 55.572 56.287 -0.012 0.000 0.898 131 K CB 0.786 33.281 32.500 -0.008 0.000 1.057 131 K HN 0.280 nan 8.250 nan 0.000 0.447 132 K N 3.527 123.920 120.400 -0.011 0.000 2.316 132 K HA 0.027 4.330 4.320 -0.028 0.000 0.289 132 K C 1.025 177.615 176.600 -0.017 0.000 1.070 132 K CA -0.220 56.059 56.287 -0.012 0.000 0.928 132 K CB 0.580 33.074 32.500 -0.009 0.000 1.039 132 K HN 0.428 nan 8.250 nan 0.000 0.480 133 L N 5.350 126.561 121.223 -0.021 0.000 2.197 133 L HA -0.213 4.110 4.340 -0.028 0.000 0.215 133 L C 1.869 178.722 176.870 -0.028 0.000 1.095 133 L CA 2.374 57.197 54.840 -0.029 0.000 0.764 133 L CB -0.583 41.461 42.059 -0.024 0.000 0.897 133 L HN 0.861 nan 8.230 nan 0.000 0.436 134 A N -1.296 121.514 122.820 -0.018 0.000 1.968 134 A HA -0.147 4.156 4.320 -0.028 0.000 0.217 134 A C 1.925 179.496 177.584 -0.021 0.000 1.169 134 A CA 1.488 53.516 52.037 -0.016 0.000 0.638 134 A CB -0.541 18.454 19.000 -0.009 0.000 0.812 134 A HN 0.524 nan 8.150 nan 0.000 0.446 135 D N 0.065 120.453 120.400 -0.020 0.000 2.097 135 D HA -0.097 4.526 4.640 -0.028 0.000 0.197 135 D C 2.125 178.409 176.300 -0.028 0.000 0.984 135 D CA 1.551 55.539 54.000 -0.020 0.000 0.826 135 D CB -0.520 40.271 40.800 -0.015 0.000 0.973 135 D HN 0.247 nan 8.370 nan 0.000 0.460 136 V N 1.134 121.030 119.914 -0.029 0.000 2.343 136 V HA -0.207 3.896 4.120 -0.028 0.000 0.247 136 V C 2.748 178.792 176.094 -0.084 0.000 1.051 136 V CA 1.067 63.347 62.300 -0.033 0.000 1.036 136 V CB -0.675 31.120 31.823 -0.047 0.000 0.654 136 V HN 0.035 nan 8.190 nan 0.000 0.451 137 V N 0.574 120.436 119.914 -0.085 0.000 2.295 137 V HA -0.269 3.834 4.120 -0.028 0.000 0.246 137 V C 2.765 178.803 176.094 -0.093 0.000 1.049 137 V CA 2.094 64.332 62.300 -0.103 0.000 1.024 137 V CB -1.255 30.538 31.823 -0.050 0.000 0.648 137 V HN 0.565 nan 8.190 nan 0.000 0.447 138 A N -0.970 121.817 122.820 -0.055 0.000 2.076 138 A HA -0.193 4.111 4.320 -0.028 0.000 0.220 138 A C 2.302 179.856 177.584 -0.049 0.000 1.160 138 A CA 2.139 54.153 52.037 -0.040 0.000 0.653 138 A CB -0.427 18.558 19.000 -0.025 0.000 0.801 138 A HN 0.502 nan 8.150 nan 0.000 0.455 139 S N -1.032 114.625 115.700 -0.071 0.000 2.540 139 S HA 0.266 4.719 4.470 -0.028 0.000 0.218 139 S C 0.070 174.599 174.600 -0.119 0.000 0.977 139 S CA -0.474 57.683 58.200 -0.073 0.000 0.918 139 S CB -0.178 62.984 63.200 -0.062 0.000 0.806 139 S HN 0.305 nan 8.310 nan 0.000 0.496 140 L N 4.816 125.918 121.223 -0.202 0.000 2.477 140 L HA 0.288 4.612 4.340 -0.028 0.000 0.272 140 L C 0.402 177.185 176.870 -0.146 0.000 1.157 140 L CA 0.325 54.928 54.840 -0.394 0.000 0.889 140 L CB -0.260 41.341 42.059 -0.763 0.000 1.158 140 L HN 0.372 nan 8.230 nan 0.000 0.473 141 N N 2.423 121.134 118.700 0.018 0.000 2.647 141 N HA 0.348 5.072 4.740 -0.028 0.000 0.266 141 N C 0.369 176.123 175.510 0.406 0.000 1.373 141 N CA -0.247 52.925 53.050 0.203 0.000 0.807 141 N CB 1.263 39.813 38.487 0.104 0.000 1.513 141 N HN 0.321 nan 8.380 nan 0.000 0.505 142 A N -0.068 122.942 122.820 0.317 0.000 2.093 142 A HA -0.203 4.101 4.320 -0.028 0.000 0.222 142 A C 0.952 178.697 177.584 0.268 0.000 1.162 142 A CA 1.943 54.145 52.037 0.274 0.000 0.655 142 A CB -0.638 18.453 19.000 0.151 0.000 0.805 142 A HN 0.712 nan 8.150 nan 0.000 0.461 143 D N -0.780 119.755 120.400 0.224 0.000 2.360 143 D HA 0.142 4.765 4.640 -0.028 0.000 0.210 143 D C 0.246 176.640 176.300 0.157 0.000 1.047 143 D CA 0.141 54.246 54.000 0.176 0.000 0.854 143 D CB 0.115 40.975 40.800 0.101 0.000 0.936 143 D HN 0.209 nan 8.370 nan 0.000 0.514 144 S N 1.390 117.212 115.700 0.202 0.000 2.702 144 S HA 0.119 4.573 4.470 -0.028 0.000 0.314 144 S C 0.707 175.342 174.600 0.057 0.000 1.244 144 S CA 0.392 58.628 58.200 0.060 0.000 1.058 144 S CB 0.259 63.450 63.200 -0.015 0.000 0.783 144 S HN 0.423 nan 8.310 nan 0.000 0.503 145 E N 3.024 123.053 120.200 -0.284 0.000 1.979 145 E HA 0.266 4.600 4.350 -0.028 0.000 0.285 145 E C -0.301 176.058 176.600 -0.402 0.000 1.188 145 E CA -0.231 55.872 56.400 -0.496 0.000 1.214 145 E CB -0.376 28.970 29.700 -0.589 0.000 1.210 145 E HN 0.762 nan 8.360 nan 0.000 0.477 146 Y N -0.065 120.391 120.300 0.260 0.000 2.664 146 Y HA 0.412 4.946 4.550 -0.027 0.000 0.278 146 Y C 2.500 178.603 175.900 0.339 0.000 1.130 146 Y CA 0.355 58.640 58.100 0.308 0.000 1.260 146 Y CB 0.581 39.254 38.460 0.355 0.000 1.369 146 Y HN 0.721 nan 8.280 nan 0.000 0.499 147 A N 0.181 123.356 122.820 0.591 0.000 4.219 147 A HA -0.044 4.260 4.320 -0.028 0.000 0.252 147 A C 0.830 178.639 177.584 0.374 0.000 0.737 147 A CA 1.473 53.742 52.037 0.387 0.000 1.245 147 A CB -1.886 17.073 19.000 -0.068 0.000 1.105 147 A HN 1.211 nan 8.150 nan 0.000 0.713 148 A N -1.776 121.254 122.820 0.350 0.000 2.590 148 A HA 0.640 4.943 4.320 -0.028 0.000 0.294 148 A C -0.870 176.871 177.584 0.262 0.000 1.046 148 A CA 0.161 52.372 52.037 0.290 0.000 0.684 148 A CB 0.563 19.656 19.000 0.155 0.000 1.279 148 A HN 1.120 nan 8.150 nan 0.000 0.415 149 I N 1.631 122.349 120.570 0.248 0.000 2.378 149 I HA 0.462 4.616 4.170 -0.028 0.000 0.291 149 I C -1.151 175.130 176.117 0.275 0.000 0.992 149 I CA -0.436 60.990 61.300 0.210 0.000 1.154 149 I CB 1.624 39.738 38.000 0.190 0.000 1.315 149 I HN 0.637 nan 8.210 nan 0.000 0.448 150 F N 8.071 128.069 119.950 0.080 0.000 2.402 150 F HA 0.523 5.032 4.527 -0.029 0.000 0.355 150 F C -0.777 175.068 175.800 0.074 0.000 1.123 150 F CA -0.952 57.094 58.000 0.076 0.000 1.021 150 F CB 1.242 40.274 39.000 0.053 0.000 1.160 150 F HN 0.022 nan 8.300 nan 0.000 0.451 151 V N 9.047 128.730 119.914 -0.385 0.000 2.257 151 V HA 0.317 4.420 4.120 -0.028 0.000 0.269 151 V C -2.030 173.620 176.094 -0.741 0.000 1.040 151 V CA -1.659 60.355 62.300 -0.476 0.000 0.813 151 V CB 0.483 32.201 31.823 -0.176 0.000 1.065 151 V HN 0.611 nan 8.190 nan 0.000 0.457 152 P HA 0.141 nan 4.420 nan 0.000 0.271 152 P C 0.499 177.614 177.300 -0.309 0.000 1.233 152 P CA 0.354 63.047 63.100 -0.678 0.000 0.789 152 P CB 1.131 32.551 31.700 -0.467 0.000 0.951 153 G N -0.933 107.773 108.800 -0.157 0.000 2.535 153 G HA2 0.538 4.481 3.960 -0.028 0.000 0.282 153 G HA3 0.538 4.481 3.960 -0.028 0.000 0.282 153 G C 0.027 174.844 174.900 -0.139 0.000 1.350 153 G CA -0.244 44.761 45.100 -0.158 0.000 1.039 153 G HN 0.858 nan 8.290 nan 0.000 0.509 154 G N -2.660 106.047 108.800 -0.155 0.000 2.885 154 G HA2 -0.104 3.839 3.960 -0.028 0.000 0.685 154 G HA3 -0.104 3.839 3.960 -0.028 0.000 0.685 154 G C 0.304 175.034 174.900 -0.284 0.000 1.216 154 G CA 0.038 45.048 45.100 -0.150 0.000 0.790 154 G HN 0.804 nan 8.290 nan 0.000 0.631 155 H N 1.228 120.131 119.070 -0.278 0.000 2.518 155 H HA -0.140 4.399 4.556 -0.028 0.000 0.294 155 H C 2.709 177.876 175.328 -0.268 0.000 1.083 155 H CA 2.062 57.878 56.048 -0.386 0.000 1.264 155 H CB 0.006 29.647 29.762 -0.201 0.000 1.370 155 H HN 0.764 nan 8.280 nan 0.000 0.560 156 G N 0.668 109.373 108.800 -0.157 0.000 2.422 156 G HA2 -0.220 3.723 3.960 -0.028 0.000 0.218 156 G HA3 -0.220 3.723 3.960 -0.028 0.000 0.218 156 G C 1.959 176.770 174.900 -0.149 0.000 1.146 156 G CA 0.804 45.805 45.100 -0.165 0.000 0.769 156 G HN 0.473 nan 8.290 nan 0.000 0.547 157 A N 0.076 122.783 122.820 -0.189 0.000 2.125 157 A HA 0.107 4.411 4.320 -0.028 0.000 0.219 157 A C 2.163 179.668 177.584 -0.131 0.000 1.156 157 A CA 1.000 52.930 52.037 -0.179 0.000 0.671 157 A CB -0.224 18.631 19.000 -0.240 0.000 0.794 157 A HN 0.305 nan 8.150 nan 0.000 0.459 158 L N -0.680 120.464 121.223 -0.133 0.000 2.376 158 L HA 0.156 4.480 4.340 -0.028 0.000 0.219 158 L C 0.899 177.851 176.870 0.137 0.000 1.133 158 L CA 0.798 55.615 54.840 -0.038 0.000 0.816 158 L CB -0.357 41.614 42.059 -0.147 0.000 0.933 158 L HN 0.505 nan 8.230 nan 0.000 0.449 159 I N -1.087 119.520 120.570 0.062 0.000 2.460 159 I HA 0.485 4.639 4.170 -0.028 0.000 0.298 159 I C 1.146 177.294 176.117 0.052 0.000 0.989 159 I CA 0.586 61.941 61.300 0.092 0.000 1.173 159 I CB 0.831 38.869 38.000 0.063 0.000 1.338 159 I HN 0.388 nan 8.210 nan 0.000 0.456 160 G N 7.159 115.998 108.800 0.065 0.000 5.426 160 G HA2 -0.348 3.595 3.960 -0.028 0.000 0.297 160 G HA3 -0.348 3.595 3.960 -0.028 0.000 0.297 160 G C 0.993 175.918 174.900 0.041 0.000 1.422 160 G CA 0.505 45.628 45.100 0.038 0.000 0.938 160 G HN 0.596 nan 8.290 nan 0.000 0.754 161 L N 1.629 122.868 121.223 0.026 0.000 2.103 161 L HA -0.122 4.201 4.340 -0.028 0.000 0.215 161 L C -0.021 176.887 176.870 0.063 0.000 1.080 161 L CA 2.420 57.277 54.840 0.028 0.000 0.764 161 L CB -1.650 40.404 42.059 -0.008 0.000 0.890 161 L HN 0.347 nan 8.230 nan 0.000 0.435 162 P HA -0.104 nan 4.420 nan 0.000 0.230 162 P C 0.591 177.939 177.300 0.080 0.000 1.158 162 P CA 1.141 64.312 63.100 0.119 0.000 0.769 162 P CB 0.140 31.968 31.700 0.212 0.000 0.807 163 E N -1.970 118.269 120.200 0.064 0.000 2.734 163 E HA 0.144 4.478 4.350 -0.028 0.000 0.211 163 E C -0.209 176.427 176.600 0.060 0.000 0.991 163 E CA -0.073 56.364 56.400 0.062 0.000 1.065 163 E CB 0.142 29.861 29.700 0.033 0.000 1.047 163 E HN -0.141 nan 8.360 nan 0.000 0.470 164 S N 0.502 116.238 115.700 0.061 0.000 2.416 164 S HA 0.256 4.709 4.470 -0.028 0.000 0.287 164 S C 1.402 176.036 174.600 0.056 0.000 1.139 164 S CA 0.287 58.516 58.200 0.049 0.000 1.058 164 S CB 0.794 64.019 63.200 0.040 0.000 0.967 164 S HN 0.392 nan 8.310 nan 0.000 0.495 165 Q N 3.460 123.288 119.800 0.047 0.000 2.226 165 Q HA -0.140 4.184 4.340 -0.028 0.000 0.204 165 Q C 1.359 177.386 176.000 0.045 0.000 0.975 165 Q CA 2.103 57.935 55.803 0.048 0.000 0.866 165 Q CB -0.676 28.082 28.738 0.034 0.000 0.915 165 Q HN 0.905 nan 8.270 nan 0.000 0.440 166 D N -0.068 120.354 120.400 0.036 0.000 2.162 166 D HA -0.086 4.538 4.640 -0.028 0.000 0.203 166 D C 2.170 178.493 176.300 0.039 0.000 0.967 166 D CA 1.828 55.845 54.000 0.028 0.000 0.840 166 D CB 0.050 40.857 40.800 0.013 0.000 0.972 166 D HN 0.557 nan 8.370 nan 0.000 0.482 167 V N -0.238 119.705 119.914 0.048 0.000 2.515 167 V HA -0.033 4.070 4.120 -0.028 0.000 0.250 167 V C 2.353 178.500 176.094 0.088 0.000 1.058 167 V CA 1.456 63.795 62.300 0.065 0.000 1.064 167 V CB -0.842 31.023 31.823 0.071 0.000 0.675 167 V HN 0.067 nan 8.190 nan 0.000 0.461 168 A N 1.208 124.078 122.820 0.084 0.000 1.845 168 A HA 0.031 4.334 4.320 -0.028 0.000 0.215 168 A C 2.594 180.230 177.584 0.087 0.000 1.195 168 A CA 2.758 54.846 52.037 0.085 0.000 0.616 168 A CB -1.409 17.640 19.000 0.081 0.000 0.832 168 A HN 0.989 nan 8.150 nan 0.000 0.443 169 A N -0.111 122.759 122.820 0.083 0.000 1.884 169 A HA 0.004 4.308 4.320 -0.028 0.000 0.219 169 A C 2.569 180.244 177.584 0.152 0.000 1.197 169 A CA 2.930 55.027 52.037 0.101 0.000 0.637 169 A CB -1.333 17.710 19.000 0.072 0.000 0.827 169 A HN 1.286 nan 8.150 nan 0.000 0.450 170 A N -0.349 122.546 122.820 0.124 0.000 1.873 170 A HA -0.165 4.138 4.320 -0.028 0.000 0.218 170 A C 2.228 179.970 177.584 0.263 0.000 1.193 170 A CA 1.823 53.961 52.037 0.170 0.000 0.629 170 A CB -0.774 18.277 19.000 0.085 0.000 0.826 170 A HN 0.523 nan 8.150 nan 0.000 0.447 171 L N -1.126 120.192 121.223 0.157 0.000 2.017 171 L HA -0.265 4.058 4.340 -0.028 0.000 0.208 171 L C 2.928 179.831 176.870 0.056 0.000 1.073 171 L CA 1.756 56.649 54.840 0.088 0.000 0.745 171 L CB -0.755 41.315 42.059 0.018 0.000 0.894 171 L HN 0.505 nan 8.230 nan 0.000 0.432 172 Q N -1.054 118.793 119.800 0.078 0.000 2.124 172 Q HA -0.270 4.053 4.340 -0.028 0.000 0.202 172 Q C 1.995 178.042 176.000 0.078 0.000 0.977 172 Q CA 2.042 57.877 55.803 0.052 0.000 0.850 172 Q CB -0.337 28.443 28.738 0.071 0.000 0.901 172 Q HN 0.586 nan 8.270 nan 0.000 0.429 173 W N 1.157 122.464 121.300 0.012 0.000 2.358 173 W HA -0.172 4.472 4.660 -0.026 0.000 0.303 173 W C 2.175 178.716 176.519 0.037 0.000 1.208 173 W CA 1.789 59.153 57.345 0.032 0.000 1.274 173 W CB -0.367 29.123 29.460 0.051 0.000 1.138 173 W HN 0.074 nan 8.180 nan 0.000 0.515 174 A N 0.592 123.276 122.820 -0.225 0.000 1.855 174 A HA -0.149 4.154 4.320 -0.028 0.000 0.215 174 A C 2.072 179.423 177.584 -0.388 0.000 1.191 174 A CA 2.023 53.758 52.037 -0.504 0.000 0.613 174 A CB -1.061 17.902 19.000 -0.061 0.000 0.829 174 A HN 0.371 nan 8.150 nan 0.000 0.442 175 I N -0.390 120.040 120.570 -0.232 0.000 2.394 175 I HA -0.232 3.922 4.170 -0.028 0.000 0.251 175 I C 2.516 178.524 176.117 -0.182 0.000 1.136 175 I CA 1.652 62.836 61.300 -0.195 0.000 1.425 175 I CB -0.219 37.675 38.000 -0.177 0.000 1.079 175 I HN 0.420 nan 8.210 nan 0.000 0.425 176 K N 1.714 121.997 120.400 -0.196 0.000 2.025 176 K HA -0.143 4.160 4.320 -0.028 0.000 0.207 176 K C 0.936 177.405 176.600 -0.219 0.000 1.049 176 K CA 1.623 57.815 56.287 -0.160 0.000 0.933 176 K CB -0.119 32.312 32.500 -0.115 0.000 0.714 176 K HN 0.402 nan 8.250 nan 0.000 0.438 177 N N 1.748 120.211 118.700 -0.396 0.000 2.389 177 N HA -0.032 4.691 4.740 -0.028 0.000 0.237 177 N C -0.937 174.380 175.510 -0.322 0.000 1.148 177 N CA -0.037 52.779 53.050 -0.391 0.000 0.854 177 N CB 0.244 38.345 38.487 -0.643 0.000 1.115 177 N HN 0.201 nan 8.380 nan 0.000 0.492 178 D N 1.439 121.683 120.400 -0.259 0.000 2.720 178 D HA -0.209 4.415 4.640 -0.028 0.000 0.229 178 D C -0.529 175.613 176.300 -0.264 0.000 1.198 178 D CA 0.843 54.703 54.000 -0.234 0.000 0.639 178 D CB -0.273 40.413 40.800 -0.190 0.000 1.003 178 D HN 0.207 nan 8.370 nan 0.000 0.411 179 R N -0.034 120.302 120.500 -0.274 0.000 2.674 179 R HA 0.553 4.876 4.340 -0.028 0.000 0.266 179 R C 0.446 176.656 176.300 -0.151 0.000 1.016 179 R CA -0.648 55.361 56.100 -0.151 0.000 1.062 179 R CB 0.284 30.499 30.300 -0.140 0.000 1.142 179 R HN 0.040 nan 8.270 nan 0.000 0.517 180 F N -0.352 119.606 119.950 0.014 0.000 2.378 180 F HA 0.294 4.804 4.527 -0.028 0.000 0.319 180 F C 0.583 176.398 175.800 0.027 0.000 1.155 180 F CA -0.216 57.790 58.000 0.011 0.000 1.157 180 F CB 0.798 39.799 39.000 0.001 0.000 1.252 180 F HN -0.089 nan 8.300 nan 0.000 0.550 181 V N 3.520 123.577 119.914 0.238 0.000 2.524 181 V HA 0.405 4.508 4.120 -0.028 0.000 0.297 181 V C -0.432 175.809 176.094 0.246 0.000 1.035 181 V CA -0.681 61.728 62.300 0.182 0.000 0.867 181 V CB 1.582 33.417 31.823 0.020 0.000 1.004 181 V HN 0.484 nan 8.190 nan 0.000 0.426 182 I N 3.343 124.094 120.570 0.301 0.000 2.530 182 I HA 0.823 4.977 4.170 -0.028 0.000 0.297 182 I C 0.029 176.402 176.117 0.428 0.000 1.011 182 I CA -0.229 61.273 61.300 0.337 0.000 1.107 182 I CB 2.141 40.309 38.000 0.281 0.000 1.285 182 I HN 0.650 nan 8.210 nan 0.000 0.436 183 S N 5.548 121.457 115.700 0.348 0.000 2.595 183 S HA 0.832 5.285 4.470 -0.028 0.000 0.270 183 S C -1.675 173.019 174.600 0.156 0.000 1.145 183 S CA -0.660 57.667 58.200 0.211 0.000 0.825 183 S CB 1.452 64.706 63.200 0.089 0.000 1.107 183 S HN 0.675 nan 8.310 nan 0.000 0.461 184 L N 0.137 121.391 121.223 0.051 0.000 2.838 184 L HA 0.802 5.126 4.340 -0.028 0.000 0.266 184 L C 0.587 177.419 176.870 -0.063 0.000 1.040 184 L CA -0.748 54.112 54.840 0.033 0.000 0.906 184 L CB 0.704 42.808 42.059 0.075 0.000 1.501 184 L HN 1.166 nan 8.230 nan 0.000 0.407 185 C N 0.238 119.508 119.300 -0.051 0.000 0.175 185 C HA -0.303 4.140 4.460 -0.028 0.000 0.017 185 C C 1.774 176.577 174.990 -0.311 0.000 0.172 185 C CA 1.931 60.852 59.018 -0.160 0.000 0.499 185 C CB -1.868 25.746 27.740 -0.209 0.000 3.212 185 C HN 1.188 nan 8.230 nan 0.000 1.118 186 H N 0.788 119.582 119.070 -0.461 0.000 2.529 186 H HA 0.287 4.826 4.556 -0.028 0.000 0.277 186 H C 1.712 176.603 175.328 -0.728 0.000 1.004 186 H CA 1.098 56.661 56.048 -0.808 0.000 1.167 186 H CB -0.421 28.808 29.762 -0.889 0.000 1.445 186 H HN 0.757 nan 8.280 nan 0.000 0.554 187 G N 1.828 110.397 108.800 -0.385 0.000 2.440 187 G HA2 -0.206 3.737 3.960 -0.028 0.000 0.218 187 G HA3 -0.206 3.737 3.960 -0.028 0.000 0.218 187 G C -0.627 173.936 174.900 -0.562 0.000 1.154 187 G CA 0.305 45.171 45.100 -0.390 0.000 0.767 187 G HN 0.341 nan 8.290 nan 0.000 0.552 188 P HA 0.021 nan 4.420 nan 0.000 0.225 188 P C 1.930 178.917 177.300 -0.522 0.000 1.148 188 P CA 1.295 63.767 63.100 -1.047 0.000 0.779 188 P CB -0.062 31.451 31.700 -0.312 0.000 0.780 189 A N 0.139 122.744 122.820 -0.358 0.000 2.131 189 A HA -0.116 4.187 4.320 -0.028 0.000 0.220 189 A C 2.189 179.786 177.584 0.022 0.000 1.158 189 A CA 1.762 53.773 52.037 -0.044 0.000 0.665 189 A CB -1.339 17.427 19.000 -0.389 0.000 0.795 189 A HN 0.229 nan 8.150 nan 0.000 0.460 190 A N -0.915 121.810 122.820 -0.159 0.000 2.014 190 A HA 0.080 4.383 4.320 -0.028 0.000 0.218 190 A C 1.848 179.549 177.584 0.195 0.000 1.163 190 A CA 0.875 52.904 52.037 -0.014 0.000 0.652 190 A CB -0.738 18.220 19.000 -0.071 0.000 0.808 190 A HN 0.596 nan 8.150 nan 0.000 0.449 191 F N -0.629 119.371 119.950 0.083 0.000 2.451 191 F HA -0.108 4.402 4.527 -0.029 0.000 0.299 191 F C 1.537 177.382 175.800 0.074 0.000 1.101 191 F CA -0.187 57.854 58.000 0.068 0.000 1.436 191 F CB -0.221 38.822 39.000 0.071 0.000 1.074 191 F HN 0.136 nan 8.300 nan 0.000 0.553 192 L N 0.292 121.682 121.223 0.279 0.000 2.456 192 L HA -0.112 4.212 4.340 -0.028 0.000 0.224 192 L C 2.385 179.316 176.870 0.102 0.000 1.148 192 L CA 0.891 55.840 54.840 0.181 0.000 0.825 192 L CB -1.125 41.060 42.059 0.210 0.000 0.937 192 L HN 0.045 nan 8.230 nan 0.000 0.450 193 A N -1.276 121.624 122.820 0.133 0.000 2.239 193 A HA 0.065 4.368 4.320 -0.028 0.000 0.209 193 A C 1.921 179.561 177.584 0.093 0.000 1.171 193 A CA 0.763 52.865 52.037 0.109 0.000 0.768 193 A CB -0.487 18.582 19.000 0.115 0.000 0.790 193 A HN 0.433 nan 8.150 nan 0.000 0.478 194 L N -1.090 120.175 121.223 0.071 0.000 2.731 194 L HA 0.072 4.396 4.340 -0.028 0.000 0.240 194 L C 2.316 179.185 176.870 -0.002 0.000 1.120 194 L CA 0.229 55.097 54.840 0.047 0.000 0.913 194 L CB -0.108 41.973 42.059 0.037 0.000 1.213 194 L HN 0.497 nan 8.230 nan 0.000 0.515 195 R N -0.461 119.990 120.500 -0.081 0.000 2.211 195 R HA -0.169 4.154 4.340 -0.028 0.000 0.240 195 R C 0.461 176.611 176.300 -0.250 0.000 1.144 195 R CA 1.251 57.234 56.100 -0.195 0.000 0.992 195 R CB -0.709 29.402 30.300 -0.315 0.000 0.869 195 R HN 0.392 nan 8.270 nan 0.000 0.462 196 H N 1.107 120.196 119.070 0.031 0.000 2.672 196 H HA 0.317 4.856 4.556 -0.028 0.000 0.262 196 H C 0.422 175.763 175.328 0.023 0.000 1.577 196 H CA 0.561 56.622 56.048 0.022 0.000 1.183 196 H CB -0.141 29.630 29.762 0.016 0.000 1.546 196 H HN 0.560 nan 8.280 nan 0.000 0.502 197 G N -0.110 108.744 108.800 0.091 0.000 3.039 197 G HA2 0.178 4.121 3.960 -0.028 0.000 0.686 197 G HA3 0.178 4.121 3.960 -0.028 0.000 0.686 197 G C -0.280 174.653 174.900 0.055 0.000 1.066 197 G CA 0.090 45.231 45.100 0.068 0.000 0.774 197 G HN 0.795 nan 8.290 nan 0.000 0.591 198 D N -0.773 119.651 120.400 0.040 0.000 3.830 198 D HA 0.195 4.818 4.640 -0.028 0.000 0.247 198 D C 0.084 176.398 176.300 0.024 0.000 1.073 198 D CA 1.248 55.267 54.000 0.032 0.000 1.116 198 D CB -1.238 39.584 40.800 0.037 0.000 0.909 198 D HN 2.085 nan 8.370 nan 0.000 0.418 199 N N 1.382 120.092 118.700 0.017 0.000 2.851 199 N HA 0.456 5.179 4.740 -0.028 0.000 0.248 199 N C -1.407 174.099 175.510 -0.006 0.000 1.221 199 N CA -1.763 51.288 53.050 0.002 0.000 0.847 199 N CB 1.798 40.292 38.487 0.011 0.000 1.150 199 N HN 0.312 nan 8.380 nan 0.000 0.507 200 P HA -0.026 nan 4.420 nan 0.000 0.251 200 P C 0.222 177.470 177.300 -0.087 0.000 1.251 200 P CA 0.240 63.326 63.100 -0.025 0.000 0.763 200 P CB 0.371 32.042 31.700 -0.048 0.000 1.067 201 L N -0.721 120.423 121.223 -0.131 0.000 3.014 201 L HA 0.304 4.628 4.340 -0.028 0.000 0.263 201 L C 1.548 178.428 176.870 0.016 0.000 1.207 201 L CA -0.287 54.386 54.840 -0.279 0.000 1.017 201 L CB -1.112 40.694 42.059 -0.421 0.000 1.360 201 L HN -0.117 nan 8.230 nan 0.000 0.560 202 N N -0.137 118.627 118.700 0.107 0.000 2.008 202 N HA -0.179 4.544 4.740 -0.028 0.000 0.182 202 N C 1.326 176.937 175.510 0.168 0.000 1.111 202 N CA 1.207 54.327 53.050 0.116 0.000 0.923 202 N CB -0.200 38.337 38.487 0.083 0.000 1.032 202 N HN 0.334 nan 8.380 nan 0.000 0.435 203 G N -0.667 108.212 108.800 0.131 0.000 3.024 203 G HA2 -0.121 3.823 3.960 -0.028 0.000 0.202 203 G HA3 -0.121 3.823 3.960 -0.028 0.000 0.202 203 G C -0.524 174.422 174.900 0.076 0.000 1.195 203 G CA 0.271 45.416 45.100 0.075 0.000 0.924 203 G HN 0.355 nan 8.290 nan 0.000 0.500 204 Y N 0.677 120.983 120.300 0.010 0.000 2.304 204 Y HA 0.363 4.897 4.550 -0.027 0.000 0.328 204 Y C 0.952 176.886 175.900 0.056 0.000 1.123 204 Y CA -0.341 57.776 58.100 0.028 0.000 1.218 204 Y CB 1.329 39.791 38.460 0.004 0.000 1.207 204 Y HN -0.028 nan 8.280 nan 0.000 0.495 205 S N 4.286 120.114 115.700 0.214 0.000 2.585 205 S HA 0.684 5.137 4.470 -0.028 0.000 0.277 205 S C -0.553 174.182 174.600 0.225 0.000 1.241 205 S CA -0.527 57.754 58.200 0.135 0.000 1.041 205 S CB 0.755 63.968 63.200 0.021 0.000 0.987 205 S HN 0.548 nan 8.310 nan 0.000 0.512 206 I N 0.767 121.416 120.570 0.131 0.000 2.984 206 I HA 0.369 4.522 4.170 -0.028 0.000 0.303 206 I C -1.315 174.858 176.117 0.094 0.000 1.381 206 I CA -0.739 60.680 61.300 0.199 0.000 0.988 206 I CB 1.949 40.111 38.000 0.272 0.000 1.307 206 I HN 0.869 nan 8.210 nan 0.000 0.460 207 C N 3.819 123.194 119.300 0.124 0.000 2.369 207 C HA 1.004 5.447 4.460 -0.028 0.000 0.322 207 C C 0.037 175.089 174.990 0.103 0.000 1.258 207 C CA -0.226 58.835 59.018 0.071 0.000 1.487 207 C CB 0.009 27.784 27.740 0.059 0.000 2.165 207 C HN 0.866 nan 8.230 nan 0.000 0.483 208 A N 2.874 125.745 122.820 0.086 0.000 2.486 208 A HA 0.859 5.163 4.320 -0.028 0.000 0.277 208 A C -1.019 176.638 177.584 0.122 0.000 1.282 208 A CA -0.636 51.485 52.037 0.141 0.000 0.784 208 A CB 0.530 19.680 19.000 0.250 0.000 1.350 208 A HN 0.984 nan 8.150 nan 0.000 0.454 209 F N 2.142 122.084 119.950 -0.014 0.000 2.495 209 F HA 0.419 4.929 4.527 -0.027 0.000 0.365 209 F C -1.737 174.030 175.800 -0.055 0.000 1.090 209 F CA -1.940 55.991 58.000 -0.115 0.000 1.235 209 F CB 0.888 39.629 39.000 -0.432 0.000 1.119 209 F HN 0.221 nan 8.300 nan 0.000 0.562 210 P HA 0.030 nan 4.420 nan 0.000 0.271 210 P C -0.191 177.028 177.300 -0.135 0.000 1.216 210 P CA -0.067 62.869 63.100 -0.274 0.000 0.771 210 P CB 1.020 32.531 31.700 -0.316 0.000 0.864 211 D N 2.845 123.213 120.400 -0.054 0.000 2.149 211 D HA -0.155 4.468 4.640 -0.028 0.000 0.198 211 D C 2.031 178.382 176.300 0.084 0.000 0.990 211 D CA 1.857 55.928 54.000 0.119 0.000 0.839 211 D CB -0.595 40.217 40.800 0.020 0.000 0.948 211 D HN 0.451 nan 8.370 nan 0.000 0.460 212 A N 0.591 123.378 122.820 -0.055 0.000 2.070 212 A HA -0.022 4.282 4.320 -0.028 0.000 0.220 212 A C 2.214 179.785 177.584 -0.022 0.000 1.159 212 A CA 1.932 53.933 52.037 -0.060 0.000 0.656 212 A CB -0.454 18.490 19.000 -0.093 0.000 0.800 212 A HN 0.243 nan 8.150 nan 0.000 0.453 213 A N 1.372 124.140 122.820 -0.088 0.000 1.832 213 A HA -0.105 4.198 4.320 -0.028 0.000 0.214 213 A C 1.516 179.197 177.584 0.162 0.000 1.200 213 A CA 1.603 53.569 52.037 -0.119 0.000 0.610 213 A CB -0.797 17.780 19.000 -0.706 0.000 0.842 213 A HN 0.584 nan 8.150 nan 0.000 0.444 214 D N -0.839 119.797 120.400 0.393 0.000 2.338 214 D HA 0.023 4.646 4.640 -0.028 0.000 0.239 214 D C 1.099 177.617 176.300 0.363 0.000 1.095 214 D CA 0.770 55.031 54.000 0.434 0.000 0.888 214 D CB 0.090 41.256 40.800 0.611 0.000 0.899 214 D HN 0.427 nan 8.370 nan 0.000 0.525 215 K N -0.297 120.302 120.400 0.330 0.000 2.211 215 K HA 0.054 4.357 4.320 -0.028 0.000 0.201 215 K C 2.259 179.017 176.600 0.263 0.000 1.052 215 K CA 1.396 57.886 56.287 0.339 0.000 0.973 215 K CB -0.024 32.551 32.500 0.125 0.000 0.766 215 K HN 0.177 nan 8.250 nan 0.000 0.466 216 Q N -0.561 119.340 119.800 0.169 0.000 2.402 216 Q HA 0.065 4.388 4.340 -0.028 0.000 0.231 216 Q C 1.854 177.917 176.000 0.105 0.000 0.888 216 Q CA 0.942 56.822 55.803 0.129 0.000 0.938 216 Q CB -0.796 27.998 28.738 0.093 0.000 1.086 216 Q HN 0.568 nan 8.270 nan 0.000 0.543 217 T N 0.132 114.758 114.554 0.121 0.000 2.721 217 T HA -0.149 4.184 4.350 -0.028 0.000 0.268 217 T C -0.238 174.510 174.700 0.081 0.000 1.038 217 T CA 1.590 63.772 62.100 0.137 0.000 1.145 217 T CB -1.398 67.519 68.868 0.081 0.000 0.858 217 T HN 0.507 nan 8.240 nan 0.000 0.459 218 P HA 0.029 nan 4.420 nan 0.000 0.222 218 P C 1.457 178.697 177.300 -0.100 0.000 1.147 218 P CA 1.781 64.777 63.100 -0.174 0.000 0.790 218 P CB -0.431 30.988 31.700 -0.469 0.000 0.780 219 E N 0.925 121.109 120.200 -0.027 0.000 2.401 219 E HA -0.102 4.231 4.350 -0.028 0.000 0.199 219 E C 1.711 178.299 176.600 -0.019 0.000 1.023 219 E CA 1.270 57.666 56.400 -0.006 0.000 0.859 219 E CB -1.193 28.525 29.700 0.029 0.000 0.780 219 E HN 0.628 nan 8.360 nan 0.000 0.523 220 I N -6.282 114.299 120.570 0.019 0.000 4.050 220 I HA 0.631 4.784 4.170 -0.028 0.000 0.327 220 I C 1.491 177.646 176.117 0.063 0.000 1.473 220 I CA 0.268 61.580 61.300 0.020 0.000 1.124 220 I CB 0.592 38.660 38.000 0.114 0.000 1.129 220 I HN 0.180 nan 8.210 nan 0.000 0.428 221 G N 1.556 110.361 108.800 0.009 0.000 2.143 221 G HA2 -0.395 3.548 3.960 -0.028 0.000 0.249 221 G HA3 -0.395 3.548 3.960 -0.028 0.000 0.249 221 G C 0.461 175.344 174.900 -0.029 0.000 0.981 221 G CA 0.632 45.712 45.100 -0.034 0.000 0.665 221 G HN 0.585 nan 8.290 nan 0.000 0.528 222 Y N 0.447 120.701 120.300 -0.075 0.000 2.274 222 Y HA 0.371 4.904 4.550 -0.028 0.000 0.290 222 Y C 1.658 177.333 175.900 -0.374 0.000 1.145 222 Y CA 1.905 59.950 58.100 -0.092 0.000 1.203 222 Y CB 0.151 38.645 38.460 0.057 0.000 0.984 222 Y HN 0.350 nan 8.280 nan 0.000 0.533 223 M N 0.344 119.738 119.600 -0.343 0.000 2.518 223 M HA 0.270 4.733 4.480 -0.028 0.000 0.300 223 M C -1.860 174.169 176.300 -0.451 0.000 1.175 223 M CA -1.938 52.879 55.300 -0.804 0.000 0.890 223 M CB 2.205 34.232 32.600 -0.956 0.000 1.710 223 M HN -0.240 nan 8.290 nan 0.000 0.453 224 P HA 0.042 nan 4.420 nan 0.000 0.239 224 P C 0.279 177.426 177.300 -0.255 0.000 1.184 224 P CA 0.797 63.727 63.100 -0.284 0.000 0.760 224 P CB 0.466 32.090 31.700 -0.126 0.000 0.884 225 G N -1.481 107.154 108.800 -0.276 0.000 2.427 225 G HA2 0.247 4.190 3.960 -0.028 0.000 0.306 225 G HA3 0.247 4.190 3.960 -0.028 0.000 0.306 225 G C -1.898 172.816 174.900 -0.311 0.000 1.280 225 G CA -0.740 44.227 45.100 -0.222 0.000 0.837 225 G HN 0.052 nan 8.290 nan 0.000 0.482 226 H N -0.762 118.279 119.070 -0.049 0.000 2.488 226 H HA 0.614 5.154 4.556 -0.028 0.000 0.347 226 H C 0.561 175.852 175.328 -0.063 0.000 1.174 226 H CA -0.340 55.694 56.048 -0.024 0.000 1.307 226 H CB 1.214 31.010 29.762 0.058 0.000 1.517 226 H HN 0.333 nan 8.280 nan 0.000 0.554 227 L N 0.980 122.190 121.223 -0.022 0.000 2.439 227 L HA 0.018 4.341 4.340 -0.028 0.000 0.269 227 L C 1.233 178.036 176.870 -0.111 0.000 1.179 227 L CA -0.107 54.613 54.840 -0.199 0.000 0.828 227 L CB 0.671 42.424 42.059 -0.510 0.000 1.106 227 L HN 0.790 nan 8.230 nan 0.000 0.467 228 T N 1.356 115.910 114.554 -0.001 0.000 3.007 228 T HA -0.035 4.298 4.350 -0.028 0.000 0.270 228 T C -0.103 174.801 174.700 0.340 0.000 1.107 228 T CA 0.882 63.106 62.100 0.206 0.000 1.118 228 T CB -0.090 68.978 68.868 0.333 0.000 0.889 228 T HN 0.657 nan 8.240 nan 0.000 0.506 229 W N -1.137 120.110 121.300 -0.090 0.000 2.937 229 W HA 0.456 5.099 4.660 -0.028 0.000 0.360 229 W C -2.352 174.002 176.519 -0.275 0.000 1.215 229 W CA -1.656 55.666 57.345 -0.037 0.000 1.183 229 W CB 0.379 29.877 29.460 0.064 0.000 1.458 229 W HN -0.234 nan 8.180 nan 0.000 0.574 230 Y N 2.579 123.052 120.300 0.290 0.000 2.447 230 Y HA 0.180 4.714 4.550 -0.027 0.000 0.325 230 Y C 1.310 177.333 175.900 0.205 0.000 0.976 230 Y CA -1.036 57.135 58.100 0.117 0.000 1.280 230 Y CB 0.769 39.283 38.460 0.090 0.000 1.104 230 Y HN 0.381 nan 8.280 nan 0.000 0.486 231 F N 0.426 120.372 119.950 -0.006 0.000 2.192 231 F HA -0.053 4.458 4.527 -0.027 0.000 0.301 231 F C 1.695 177.623 175.800 0.213 0.000 1.079 231 F CA 1.610 59.749 58.000 0.230 0.000 1.303 231 F CB -0.547 38.471 39.000 0.030 0.000 1.024 231 F HN 0.519 nan 8.300 nan 0.000 0.494 232 G N 0.495 108.680 108.800 -1.026 0.000 2.491 232 G HA2 -0.292 3.651 3.960 -0.028 0.000 0.218 232 G HA3 -0.292 3.651 3.960 -0.028 0.000 0.218 232 G C 1.576 176.303 174.900 -0.289 0.000 1.180 232 G CA 0.978 45.563 45.100 -0.857 0.000 0.774 232 G HN 0.481 nan 8.290 nan 0.000 0.562 233 E N 0.075 120.217 120.200 -0.095 0.000 2.204 233 E HA -0.095 4.238 4.350 -0.028 0.000 0.194 233 E C 2.478 179.102 176.600 0.040 0.000 0.989 233 E CA 0.587 56.981 56.400 -0.011 0.000 0.824 233 E CB 0.055 29.777 29.700 0.036 0.000 0.756 233 E HN 0.353 nan 8.360 nan 0.000 0.477 234 E N 0.464 120.724 120.200 0.101 0.000 2.106 234 E HA -0.107 4.226 4.350 -0.028 0.000 0.192 234 E C 2.248 178.908 176.600 0.100 0.000 0.984 234 E CA 0.395 56.876 56.400 0.135 0.000 0.806 234 E CB -0.189 29.662 29.700 0.252 0.000 0.750 234 E HN 0.320 nan 8.360 nan 0.000 0.458 235 L N 0.767 122.039 121.223 0.083 0.000 2.093 235 L HA -0.125 4.198 4.340 -0.028 0.000 0.208 235 L C 2.618 179.524 176.870 0.059 0.000 1.085 235 L CA 1.058 55.957 54.840 0.098 0.000 0.755 235 L CB -0.294 41.823 42.059 0.098 0.000 0.904 235 L HN 0.076 nan 8.230 nan 0.000 0.435 236 K N 0.702 121.114 120.400 0.020 0.000 2.057 236 K HA -0.234 4.069 4.320 -0.028 0.000 0.207 236 K C 2.053 178.668 176.600 0.024 0.000 1.049 236 K CA 1.561 57.856 56.287 0.013 0.000 0.931 236 K CB 0.108 32.602 32.500 -0.010 0.000 0.714 236 K HN 0.047 nan 8.250 nan 0.000 0.440 237 K N 0.200 120.618 120.400 0.030 0.000 2.288 237 K HA 0.010 4.313 4.320 -0.028 0.000 0.201 237 K C 1.688 178.305 176.600 0.028 0.000 1.048 237 K CA 0.784 57.088 56.287 0.027 0.000 0.956 237 K CB 0.082 32.600 32.500 0.029 0.000 0.746 237 K HN 0.180 nan 8.250 nan 0.000 0.461 238 M N -0.719 118.905 119.600 0.040 0.000 2.563 238 M HA 0.067 4.530 4.480 -0.028 0.000 0.231 238 M C 0.203 176.530 176.300 0.046 0.000 1.136 238 M CA 0.682 56.005 55.300 0.038 0.000 1.026 238 M CB 0.447 33.081 32.600 0.057 0.000 1.597 238 M HN 0.331 nan 8.290 nan 0.000 0.495 239 G N 1.331 110.158 108.800 0.045 0.000 2.132 239 G HA2 -0.233 3.711 3.960 -0.028 0.000 0.234 239 G HA3 -0.233 3.711 3.960 -0.028 0.000 0.234 239 G C -0.076 174.863 174.900 0.066 0.000 0.989 239 G CA 0.057 45.186 45.100 0.047 0.000 0.676 239 G HN 0.472 nan 8.290 nan 0.000 0.522 240 M N 0.062 119.708 119.600 0.078 0.000 2.423 240 M HA 0.391 4.855 4.480 -0.028 0.000 0.335 240 M C 0.167 176.511 176.300 0.073 0.000 1.177 240 M CA -0.829 54.533 55.300 0.103 0.000 1.038 240 M CB 1.463 34.150 32.600 0.145 0.000 1.641 240 M HN 0.149 nan 8.290 nan 0.000 0.455 241 N N 2.592 121.337 118.700 0.074 0.000 2.437 241 N HA 0.384 5.108 4.740 -0.028 0.000 0.259 241 N C -1.536 173.987 175.510 0.021 0.000 0.983 241 N CA -0.213 52.855 53.050 0.030 0.000 0.937 241 N CB 0.606 39.100 38.487 0.011 0.000 1.122 241 N HN 0.591 nan 8.380 nan 0.000 0.499 242 I N 5.842 126.409 120.570 -0.005 0.000 2.291 242 I HA 0.093 4.246 4.170 -0.028 0.000 0.290 242 I C 1.224 177.308 176.117 -0.055 0.000 1.050 242 I CA -0.695 60.593 61.300 -0.019 0.000 1.245 242 I CB 0.641 38.616 38.000 -0.042 0.000 1.405 242 I HN 0.544 nan 8.210 nan 0.000 0.478 243 I N 4.950 125.470 120.570 -0.083 0.000 2.044 243 I HA -0.274 3.879 4.170 -0.028 0.000 0.234 243 I C 1.201 177.268 176.117 -0.084 0.000 1.031 243 I CA 1.436 62.666 61.300 -0.115 0.000 1.305 243 I CB -1.339 36.549 38.000 -0.186 0.000 1.026 243 I HN 0.706 nan 8.210 nan 0.000 0.392 244 N N 1.994 120.651 118.700 -0.072 0.000 2.508 244 N HA 0.004 4.727 4.740 -0.028 0.000 0.264 244 N C 0.341 175.799 175.510 -0.087 0.000 1.216 244 N CA 0.066 53.073 53.050 -0.072 0.000 0.943 244 N CB 0.751 39.199 38.487 -0.064 0.000 1.113 244 N HN 0.353 nan 8.380 nan 0.000 0.447 245 D N -0.684 119.661 120.400 -0.092 0.000 2.441 245 D HA 0.012 4.635 4.640 -0.028 0.000 0.210 245 D C -0.638 175.585 176.300 -0.128 0.000 1.102 245 D CA 0.090 54.028 54.000 -0.104 0.000 0.840 245 D CB -0.161 40.588 40.800 -0.085 0.000 0.990 245 D HN 0.704 nan 8.370 nan 0.000 0.505 246 D N 0.052 120.372 120.400 -0.132 0.000 2.714 246 D HA 0.267 4.891 4.640 -0.028 0.000 0.278 246 D C -0.219 175.968 176.300 -0.188 0.000 1.102 246 D CA -1.020 52.884 54.000 -0.161 0.000 1.108 246 D CB 0.934 41.663 40.800 -0.118 0.000 1.444 246 D HN 0.053 nan 8.370 nan 0.000 0.568 247 I N -0.222 120.223 120.570 -0.209 0.000 2.312 247 I HA 0.316 4.470 4.170 -0.028 0.000 0.291 247 I C -0.145 175.893 176.117 -0.132 0.000 1.031 247 I CA 0.055 61.246 61.300 -0.183 0.000 1.293 247 I CB 1.095 38.975 38.000 -0.200 0.000 1.403 247 I HN 0.507 nan 8.210 nan 0.000 0.484 248 T N 3.693 118.195 114.554 -0.086 0.000 2.986 248 T HA 0.261 4.594 4.350 -0.028 0.000 0.264 248 T C 1.122 175.792 174.700 -0.050 0.000 0.964 248 T CA 0.565 62.614 62.100 -0.086 0.000 0.895 248 T CB -0.102 68.732 68.868 -0.057 0.000 1.163 248 T HN 1.049 nan 8.240 nan 0.000 0.517 249 G N 2.306 111.123 108.800 0.029 0.000 2.153 249 G HA2 -0.225 3.718 3.960 -0.028 0.000 0.252 249 G HA3 -0.225 3.718 3.960 -0.028 0.000 0.252 249 G C 0.088 175.036 174.900 0.079 0.000 0.994 249 G CA 0.185 45.353 45.100 0.114 0.000 0.698 249 G HN 0.579 nan 8.290 nan 0.000 0.521 250 R N -0.839 119.693 120.500 0.053 0.000 2.532 250 R HA 0.705 5.028 4.340 -0.028 0.000 0.272 250 R C -0.135 176.211 176.300 0.076 0.000 1.032 250 R CA -0.240 55.893 56.100 0.055 0.000 1.089 250 R CB 2.153 32.477 30.300 0.040 0.000 1.098 250 R HN 0.412 nan 8.270 nan 0.000 0.526 251 V N 1.072 121.036 119.914 0.083 0.000 2.864 251 V HA 0.449 4.552 4.120 -0.028 0.000 0.314 251 V C -1.492 174.694 176.094 0.153 0.000 1.073 251 V CA -0.562 61.802 62.300 0.105 0.000 0.956 251 V CB 1.918 33.781 31.823 0.068 0.000 1.023 251 V HN 0.870 nan 8.190 nan 0.000 0.435 252 H N 3.453 122.558 119.070 0.060 0.000 2.768 252 H HA 0.768 5.308 4.556 -0.028 0.000 0.371 252 H C -1.008 174.368 175.328 0.080 0.000 1.151 252 H CA -0.661 55.425 56.048 0.062 0.000 1.165 252 H CB 1.825 31.627 29.762 0.065 0.000 1.722 252 H HN 0.786 nan 8.280 nan 0.000 0.543 253 K N 2.535 122.561 120.400 -0.624 0.000 2.323 253 K HA 0.349 4.653 4.320 -0.028 0.000 0.259 253 K C -1.726 174.572 176.600 -0.504 0.000 0.947 253 K CA -0.611 55.461 56.287 -0.360 0.000 0.819 253 K CB 1.299 33.693 32.500 -0.176 0.000 1.109 253 K HN 0.599 nan 8.250 nan 0.000 0.429 254 D N 4.519 124.843 120.400 -0.126 0.000 2.364 254 D HA 0.187 4.811 4.640 -0.028 0.000 0.251 254 D C -1.006 175.321 176.300 0.044 0.000 1.282 254 D CA -0.283 53.712 54.000 -0.009 0.000 0.927 254 D CB 0.188 41.103 40.800 0.192 0.000 1.267 254 D HN 0.732 nan 8.370 nan 0.000 0.531 255 R N 3.243 123.728 120.500 -0.026 0.000 2.837 255 R HA -0.237 4.086 4.340 -0.028 0.000 0.264 255 R C -0.283 176.027 176.300 0.017 0.000 0.906 255 R CA 0.702 56.781 56.100 -0.036 0.000 0.711 255 R CB -1.637 28.600 30.300 -0.104 0.000 1.701 255 R HN 0.467 nan 8.270 nan 0.000 0.514 256 K N -2.265 118.121 120.400 -0.022 0.000 3.583 256 K HA -0.209 4.094 4.320 -0.028 0.000 0.287 256 K C 0.102 176.779 176.600 0.128 0.000 1.269 256 K CA 1.583 57.808 56.287 -0.102 0.000 0.998 256 K CB -1.034 31.250 32.500 -0.361 0.000 1.284 256 K HN 0.553 nan 8.250 nan 0.000 0.472 257 L N 2.314 123.639 121.223 0.170 0.000 2.264 257 L HA 0.419 4.742 4.340 -0.028 0.000 0.287 257 L C -0.440 176.541 176.870 0.185 0.000 1.039 257 L CA -0.350 54.596 54.840 0.178 0.000 0.829 257 L CB 0.627 42.814 42.059 0.212 0.000 1.211 257 L HN 0.097 nan 8.230 nan 0.000 0.427 258 L N 4.936 126.274 121.223 0.192 0.000 2.313 258 L HA 0.834 5.157 4.340 -0.028 0.000 0.283 258 L C 0.025 177.003 176.870 0.180 0.000 1.013 258 L CA -0.493 54.436 54.840 0.148 0.000 0.816 258 L CB 1.655 43.776 42.059 0.103 0.000 1.236 258 L HN 0.666 nan 8.230 nan 0.000 0.419 259 T N -0.705 113.956 114.554 0.178 0.000 2.816 259 T HA 0.854 5.187 4.350 -0.028 0.000 0.299 259 T C -0.381 174.411 174.700 0.153 0.000 1.230 259 T CA -0.644 61.570 62.100 0.190 0.000 1.007 259 T CB 2.179 71.189 68.868 0.236 0.000 1.289 259 T HN 0.780 nan 8.240 nan 0.000 0.508 260 G N -0.355 108.524 108.800 0.133 0.000 2.672 260 G HA2 0.560 4.503 3.960 -0.028 0.000 0.292 260 G HA3 0.560 4.503 3.960 -0.028 0.000 0.292 260 G C -0.523 174.439 174.900 0.103 0.000 1.375 260 G CA -0.529 44.636 45.100 0.109 0.000 0.890 260 G HN 0.795 nan 8.290 nan 0.000 0.476 261 D N -1.853 118.610 120.400 0.105 0.000 2.369 261 D HA 0.242 4.866 4.640 -0.028 0.000 0.211 261 D C 0.820 177.244 176.300 0.207 0.000 1.077 261 D CA 0.507 54.582 54.000 0.124 0.000 0.842 261 D CB 0.250 41.092 40.800 0.070 0.000 0.947 261 D HN 0.756 nan 8.370 nan 0.000 0.509 262 S N -2.745 113.045 115.700 0.150 0.000 2.688 262 S HA 0.260 4.714 4.470 -0.028 0.000 0.266 262 S C -2.673 171.906 174.600 -0.035 0.000 1.061 262 S CA -0.964 57.314 58.200 0.129 0.000 0.844 262 S CB 0.866 64.280 63.200 0.356 0.000 1.103 262 S HN -0.246 nan 8.310 nan 0.000 0.471 263 P HA 0.032 nan 4.420 nan 0.000 0.218 263 P C 0.866 178.006 177.300 -0.266 0.000 1.146 263 P CA 1.209 64.046 63.100 -0.438 0.000 0.813 263 P CB -0.220 31.082 31.700 -0.664 0.000 0.778 264 F N -0.777 119.167 119.950 -0.010 0.000 2.365 264 F HA -0.012 4.499 4.527 -0.027 0.000 0.300 264 F C 2.172 177.982 175.800 0.016 0.000 1.090 264 F CA 1.022 59.037 58.000 0.024 0.000 1.408 264 F CB -0.958 38.067 39.000 0.042 0.000 1.060 264 F HN -0.084 nan 8.300 nan 0.000 0.534 265 A N -0.751 122.166 122.820 0.162 0.000 2.348 265 A HA 0.533 4.836 4.320 -0.028 0.000 0.224 265 A C 2.136 179.750 177.584 0.050 0.000 1.227 265 A CA 0.589 52.688 52.037 0.103 0.000 0.885 265 A CB -0.735 18.325 19.000 0.100 0.000 0.933 265 A HN 0.174 nan 8.150 nan 0.000 0.506 266 A N 1.253 124.089 122.820 0.026 0.000 1.892 266 A HA -0.270 4.034 4.320 -0.028 0.000 0.218 266 A C 1.926 179.513 177.584 0.004 0.000 1.188 266 A CA 2.203 54.247 52.037 0.012 0.000 0.631 266 A CB -0.670 18.328 19.000 -0.004 0.000 0.822 266 A HN 0.596 nan 8.150 nan 0.000 0.447 267 N N -0.261 118.452 118.700 0.022 0.000 2.106 267 N HA -0.036 4.687 4.740 -0.028 0.000 0.188 267 N C 1.759 177.216 175.510 -0.087 0.000 1.029 267 N CA 1.818 54.885 53.050 0.029 0.000 0.848 267 N CB -0.343 38.190 38.487 0.076 0.000 1.007 267 N HN 0.362 nan 8.380 nan 0.000 0.423 268 A N 0.652 123.448 122.820 -0.039 0.000 1.933 268 A HA -0.072 4.232 4.320 -0.028 0.000 0.218 268 A C 2.079 179.609 177.584 -0.091 0.000 1.175 268 A CA 0.877 52.881 52.037 -0.055 0.000 0.628 268 A CB -0.808 18.193 19.000 0.002 0.000 0.814 268 A HN 0.437 nan 8.150 nan 0.000 0.444 269 L N -0.165 121.019 121.223 -0.066 0.000 2.201 269 L HA -0.091 4.232 4.340 -0.028 0.000 0.212 269 L C 2.188 178.964 176.870 -0.156 0.000 1.105 269 L CA 2.124 56.925 54.840 -0.065 0.000 0.775 269 L CB -1.417 40.637 42.059 -0.009 0.000 0.913 269 L HN 0.400 nan 8.230 nan 0.000 0.440 270 G N -0.151 108.506 108.800 -0.239 0.000 2.394 270 G HA2 -0.216 3.727 3.960 -0.028 0.000 0.215 270 G HA3 -0.216 3.727 3.960 -0.028 0.000 0.215 270 G C 1.661 176.266 174.900 -0.491 0.000 1.165 270 G CA 0.311 45.192 45.100 -0.366 0.000 0.784 270 G HN 0.344 nan 8.290 nan 0.000 0.535 271 K N -0.172 119.882 120.400 -0.577 0.000 2.025 271 K HA 0.007 4.310 4.320 -0.028 0.000 0.207 271 K C 2.396 178.931 176.600 -0.107 0.000 1.049 271 K CA 0.992 57.123 56.287 -0.260 0.000 0.933 271 K CB -0.435 31.973 32.500 -0.154 0.000 0.714 271 K HN 0.265 nan 8.250 nan 0.000 0.438 272 L N 1.382 122.535 121.223 -0.116 0.000 2.079 272 L HA -0.189 4.134 4.340 -0.028 0.000 0.210 272 L C 2.261 179.057 176.870 -0.122 0.000 1.081 272 L CA 1.774 56.567 54.840 -0.078 0.000 0.752 272 L CB -0.486 41.540 42.059 -0.055 0.000 0.896 272 L HN 0.154 nan 8.230 nan 0.000 0.433 273 A N -0.535 122.175 122.820 -0.184 0.000 1.855 273 A HA -0.024 4.279 4.320 -0.028 0.000 0.215 273 A C 2.457 179.834 177.584 -0.346 0.000 1.191 273 A CA 1.730 53.594 52.037 -0.287 0.000 0.613 273 A CB -1.302 17.513 19.000 -0.309 0.000 0.829 273 A HN 0.561 nan 8.150 nan 0.000 0.442 274 A N -0.509 122.149 122.820 -0.269 0.000 1.851 274 A HA -0.281 4.023 4.320 -0.028 0.000 0.216 274 A C 2.121 179.619 177.584 -0.144 0.000 1.195 274 A CA 1.955 53.832 52.037 -0.267 0.000 0.622 274 A CB -0.915 17.840 19.000 -0.409 0.000 0.831 274 A HN 0.633 nan 8.150 nan 0.000 0.444 275 Q N -1.329 118.457 119.800 -0.023 0.000 2.197 275 Q HA -0.241 4.082 4.340 -0.028 0.000 0.207 275 Q C 2.067 178.070 176.000 0.004 0.000 0.984 275 Q CA 1.780 57.617 55.803 0.058 0.000 0.869 275 Q CB -0.121 28.675 28.738 0.097 0.000 0.906 275 Q HN 0.751 nan 8.270 nan 0.000 0.426 276 E N 0.126 120.280 120.200 -0.077 0.000 2.112 276 E HA -0.025 4.309 4.350 -0.028 0.000 0.190 276 E C 1.677 178.209 176.600 -0.113 0.000 0.979 276 E CA 0.914 57.279 56.400 -0.058 0.000 0.814 276 E CB 0.155 29.821 29.700 -0.057 0.000 0.762 276 E HN 0.274 nan 8.360 nan 0.000 0.460 277 M N -0.471 118.904 119.600 -0.376 0.000 2.349 277 M HA -0.045 4.418 4.480 -0.028 0.000 0.266 277 M C 1.521 177.873 176.300 0.086 0.000 1.076 277 M CA 0.307 55.378 55.300 -0.383 0.000 1.126 277 M CB 0.039 32.056 32.600 -0.972 0.000 1.392 277 M HN 0.167 nan 8.290 nan 0.000 0.440 278 L N 0.717 122.008 121.223 0.114 0.000 2.042 278 L HA -0.139 4.185 4.340 -0.028 0.000 0.210 278 L C 2.667 179.641 176.870 0.174 0.000 1.076 278 L CA 2.127 57.100 54.840 0.222 0.000 0.749 278 L CB -1.219 40.931 42.059 0.153 0.000 0.893 278 L HN 0.231 nan 8.230 nan 0.000 0.432 279 A N -1.268 121.622 122.820 0.118 0.000 1.929 279 A HA -0.028 4.276 4.320 -0.028 0.000 0.216 279 A C 2.376 180.007 177.584 0.079 0.000 1.176 279 A CA 1.443 53.536 52.037 0.094 0.000 0.628 279 A CB -0.744 18.302 19.000 0.075 0.000 0.816 279 A HN 0.408 nan 8.150 nan 0.000 0.444 280 A N -2.196 120.688 122.820 0.106 0.000 2.066 280 A HA 0.317 4.620 4.320 -0.028 0.000 0.218 280 A C 0.796 178.222 177.584 -0.264 0.000 1.157 280 A CA 0.673 52.694 52.037 -0.028 0.000 0.670 280 A CB -0.252 18.842 19.000 0.157 0.000 0.804 280 A HN 0.509 nan 8.150 nan 0.000 0.453 281 Y N 0.000 120.335 120.300 0.058 0.000 2.660 281 Y HA 0.000 4.535 4.550 -0.025 0.000 0.201 281 Y CA 0.000 58.126 58.100 0.043 0.000 1.940 281 Y CB 0.000 38.344 38.460 -0.192 0.000 1.050 281 Y HN 0.000 nan 8.280 nan 0.000 0.758