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 2vvj_1_C DATA FIRST_RESID -1 DATA SEQUENCE HHMSAIKPDM KINLRMEGNV NGHHFVIDGD GTGKPFEGKQ SMDLEVKEGG DATA SEQUENCE PLPFAFDILT TAXXXXNRVF AEYPDHIQDY FKQSFPKGYS WERSLTFEDG DATA SEQUENCE GICIARNDIT MEGDTFYNKV RFHGVNFPAN GPVMQKKTLK WEPSTEKMYV DATA SEQUENCE RDGVLTGDIT MALLLEGNAH YRCDSRTTYK AKEKGVKLPG YHLVDHCIEI DATA SEQUENCE LSHDKDYNKV KLYEHAVAHS GLPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.372 175.328 0.073 0.000 0.993 -1 H CA 0.000 56.056 56.048 0.014 0.000 1.023 -1 H CB 0.000 29.741 29.762 -0.035 0.000 1.292 0 H N 0.512 119.652 119.070 0.117 0.000 2.960 0 H HA 0.470 5.174 4.556 0.247 0.000 0.338 0 H C -0.992 174.381 175.328 0.075 0.000 1.261 0 H CA -1.268 54.822 56.048 0.071 0.000 1.136 0 H CB 1.069 30.854 29.762 0.039 0.000 1.875 0 H HN 0.462 nan 8.280 nan 0.000 0.550 1 M N 2.068 121.778 119.600 0.184 0.000 2.227 1 M HA 0.049 4.677 4.480 0.247 0.000 0.349 1 M C 1.226 177.644 176.300 0.197 0.000 1.443 1 M CA -0.030 55.346 55.300 0.127 0.000 1.110 1 M CB 1.321 33.992 32.600 0.117 0.000 1.773 1 M HN 0.759 nan 8.290 nan 0.000 0.463 2 S N 2.483 118.251 115.700 0.113 0.000 2.461 2 S HA 0.096 4.714 4.470 0.247 0.000 0.228 2 S C 1.322 176.038 174.600 0.193 0.000 1.005 2 S CA 0.345 58.646 58.200 0.167 0.000 0.942 2 S CB -0.175 63.099 63.200 0.123 0.000 0.776 2 S HN 1.019 nan 8.310 nan 0.000 0.514 3 A N 0.330 123.234 122.820 0.140 0.000 2.979 3 A HA -0.170 4.298 4.320 0.247 0.000 0.260 3 A C 0.264 177.875 177.584 0.046 0.000 1.282 3 A CA 1.064 53.157 52.037 0.094 0.000 0.971 3 A CB -2.673 16.383 19.000 0.094 0.000 1.124 3 A HN 0.663 nan 8.150 nan 0.000 0.826 4 I N 0.865 121.478 120.570 0.072 0.000 2.337 4 I HA 0.175 4.493 4.170 0.247 0.000 0.291 4 I C 0.769 176.977 176.117 0.151 0.000 1.046 4 I CA -0.106 61.202 61.300 0.014 0.000 1.324 4 I CB 0.867 38.840 38.000 -0.046 0.000 1.409 4 I HN 0.229 nan 8.210 nan 0.000 0.494 5 K N 7.550 127.994 120.400 0.075 0.000 2.126 5 K HA 0.242 4.710 4.320 0.247 0.000 0.257 5 K C -1.656 175.104 176.600 0.267 0.000 1.007 5 K CA -1.352 55.021 56.287 0.143 0.000 0.928 5 K CB 0.413 32.943 32.500 0.050 0.000 1.013 5 K HN 0.237 nan 8.250 nan 0.000 0.473 6 P HA -0.107 nan 4.420 nan 0.000 0.220 6 P C -0.929 176.511 177.300 0.233 0.000 1.148 6 P CA 1.234 64.541 63.100 0.345 0.000 0.803 6 P CB 0.269 32.083 31.700 0.190 0.000 0.782 7 D N -0.851 119.643 120.400 0.156 0.000 2.481 7 D HA 0.336 5.124 4.640 0.247 0.000 0.246 7 D C -0.219 176.140 176.300 0.099 0.000 1.109 7 D CA -0.180 53.899 54.000 0.132 0.000 0.845 7 D CB 0.781 41.637 40.800 0.094 0.000 1.160 7 D HN -0.194 nan 8.370 nan 0.000 0.534 8 M N 1.447 121.134 119.600 0.145 0.000 2.535 8 M HA 0.425 5.053 4.480 0.247 0.000 0.314 8 M C -0.169 176.201 176.300 0.117 0.000 1.153 8 M CA -0.722 54.630 55.300 0.085 0.000 0.924 8 M CB 2.124 34.787 32.600 0.105 0.000 1.710 8 M HN 0.112 nan 8.290 nan 0.000 0.451 9 K N 1.715 122.126 120.400 0.018 0.000 2.087 9 K HA 0.785 5.253 4.320 0.247 0.000 0.255 9 K C -0.856 175.771 176.600 0.045 0.000 0.988 9 K CA -0.469 55.827 56.287 0.015 0.000 0.915 9 K CB 1.442 33.917 32.500 -0.041 0.000 1.043 9 K HN 0.539 nan 8.250 nan 0.000 0.457 10 I N 1.287 121.879 120.570 0.037 0.000 2.478 10 I HA 0.223 4.541 4.170 0.247 0.000 0.287 10 I C -0.575 175.520 176.117 -0.035 0.000 1.042 10 I CA -0.734 60.602 61.300 0.061 0.000 1.067 10 I CB 1.669 39.739 38.000 0.116 0.000 1.233 10 I HN 0.532 nan 8.210 nan 0.000 0.431 11 N N 7.269 125.886 118.700 -0.138 0.000 2.361 11 N HA 0.730 5.618 4.740 0.247 0.000 0.302 11 N C -1.776 173.752 175.510 0.030 0.000 1.074 11 N CA -0.440 52.553 53.050 -0.096 0.000 0.850 11 N CB 2.689 41.037 38.487 -0.233 0.000 1.228 11 N HN 0.645 nan 8.380 nan 0.000 0.491 12 L N 2.266 123.538 121.223 0.082 0.000 2.513 12 L HA 0.529 5.017 4.340 0.247 0.000 0.261 12 L C -1.536 175.400 176.870 0.110 0.000 0.945 12 L CA -0.728 54.178 54.840 0.109 0.000 0.848 12 L CB 2.056 44.178 42.059 0.106 0.000 1.334 12 L HN 0.585 nan 8.230 nan 0.000 0.407 13 R N 5.241 125.805 120.500 0.107 0.000 2.502 13 R HA 0.593 5.081 4.340 0.247 0.000 0.300 13 R C -1.576 174.770 176.300 0.078 0.000 0.984 13 R CA -0.638 55.517 56.100 0.092 0.000 0.882 13 R CB 1.790 32.141 30.300 0.085 0.000 1.180 13 R HN 0.825 nan 8.270 nan 0.000 0.444 14 M N 3.530 123.182 119.600 0.088 0.000 2.294 14 M HA 0.384 5.012 4.480 0.247 0.000 0.335 14 M C -1.217 175.097 176.300 0.024 0.000 1.079 14 M CA -0.292 55.056 55.300 0.081 0.000 0.982 14 M CB 1.654 34.338 32.600 0.141 0.000 1.651 14 M HN 0.632 nan 8.290 nan 0.000 0.437 15 E N 2.768 122.930 120.200 -0.063 0.000 2.199 15 E HA 0.764 5.262 4.350 0.247 0.000 0.269 15 E C -0.807 175.520 176.600 -0.456 0.000 0.899 15 E CA -0.591 55.671 56.400 -0.230 0.000 0.772 15 E CB 2.437 32.083 29.700 -0.090 0.000 1.155 15 E HN 0.959 nan 8.360 nan 0.000 0.408 16 G N 1.945 110.125 108.800 -1.034 0.000 2.600 16 G HA2 0.282 4.390 3.960 0.247 0.000 0.293 16 G HA3 0.282 4.390 3.960 0.247 0.000 0.293 16 G C -1.604 172.567 174.900 -1.216 0.000 1.408 16 G CA -0.525 43.837 45.100 -1.230 0.000 0.782 16 G HN 0.380 nan 8.290 nan 0.000 0.482 17 N N -0.416 117.927 118.700 -0.595 0.000 2.519 17 N HA 0.471 5.359 4.740 0.247 0.000 0.291 17 N C -1.726 173.923 175.510 0.230 0.000 1.107 17 N CA -0.206 52.833 53.050 -0.018 0.000 0.904 17 N CB 2.263 40.842 38.487 0.153 0.000 1.500 17 N HN 0.341 nan 8.380 nan 0.000 0.510 18 V N 3.807 123.916 119.914 0.325 0.000 2.448 18 V HA 0.355 4.623 4.120 0.247 0.000 0.295 18 V C 0.310 176.479 176.094 0.125 0.000 1.025 18 V CA -0.664 61.685 62.300 0.081 0.000 0.859 18 V CB 1.175 32.612 31.823 -0.642 0.000 0.988 18 V HN 0.818 nan 8.190 nan 0.000 0.431 19 N N 3.840 122.638 118.700 0.163 0.000 2.721 19 N HA -0.218 4.670 4.740 0.247 0.000 0.249 19 N C 1.109 176.729 175.510 0.184 0.000 1.072 19 N CA 1.852 55.004 53.050 0.170 0.000 0.710 19 N CB -0.953 37.627 38.487 0.155 0.000 0.993 19 N HN 1.472 nan 8.380 nan 0.000 0.547 20 G N -1.768 107.147 108.800 0.193 0.000 2.199 20 G HA2 -0.360 3.748 3.960 0.247 0.000 0.254 20 G HA3 -0.360 3.748 3.960 0.247 0.000 0.254 20 G C -0.123 174.915 174.900 0.230 0.000 0.982 20 G CA 0.488 45.697 45.100 0.181 0.000 0.632 20 G HN 0.844 nan 8.290 nan 0.000 0.529 21 H N 0.210 119.406 119.070 0.209 0.000 2.640 21 H HA 0.610 5.315 4.556 0.247 0.000 0.297 21 H C 0.333 175.876 175.328 0.358 0.000 1.073 21 H CA -0.484 55.728 56.048 0.273 0.000 1.305 21 H CB 0.322 30.267 29.762 0.305 0.000 1.404 21 H HN 0.432 nan 8.280 nan 0.000 0.459 22 H N 5.187 124.205 119.070 -0.087 0.000 2.582 22 H HA 0.331 5.036 4.556 0.248 0.000 0.345 22 H C -1.082 174.293 175.328 0.078 0.000 1.104 22 H CA -0.141 55.873 56.048 -0.055 0.000 1.390 22 H CB 0.209 29.911 29.762 -0.100 0.000 1.461 22 H HN 0.528 nan 8.280 nan 0.000 0.551 23 F N 1.743 121.340 119.950 -0.589 0.000 2.631 23 F HA 0.607 5.284 4.527 0.249 0.000 0.308 23 F C -2.093 173.465 175.800 -0.404 0.000 1.097 23 F CA -1.206 56.603 58.000 -0.317 0.000 0.952 23 F CB 0.692 39.699 39.000 0.012 0.000 1.307 23 F HN 0.279 nan 8.300 nan 0.000 0.450 24 V N 3.593 123.511 119.914 0.006 0.000 2.531 24 V HA 0.566 4.834 4.120 0.247 0.000 0.301 24 V C -0.476 175.714 176.094 0.160 0.000 1.034 24 V CA -0.669 61.651 62.300 0.032 0.000 0.865 24 V CB 1.776 33.623 31.823 0.039 0.000 0.995 24 V HN 0.750 nan 8.190 nan 0.000 0.424 25 I N 3.592 124.266 120.570 0.173 0.000 2.447 25 I HA 0.472 4.790 4.170 0.247 0.000 0.287 25 I C -0.975 175.223 176.117 0.136 0.000 1.023 25 I CA -0.487 60.918 61.300 0.175 0.000 1.083 25 I CB 2.144 40.269 38.000 0.208 0.000 1.245 25 I HN 0.484 nan 8.210 nan 0.000 0.434 26 D N 4.229 124.701 120.400 0.120 0.000 2.229 26 D HA 0.668 5.456 4.640 0.247 0.000 0.249 26 D C -0.017 176.345 176.300 0.105 0.000 1.027 26 D CA -0.034 54.028 54.000 0.103 0.000 0.923 26 D CB 2.276 43.128 40.800 0.087 0.000 1.174 26 D HN 0.703 nan 8.370 nan 0.000 0.443 27 G N 0.167 109.024 108.800 0.095 0.000 2.682 27 G HA2 0.473 4.581 3.960 0.247 0.000 0.300 27 G HA3 0.473 4.581 3.960 0.247 0.000 0.300 27 G C -1.617 173.322 174.900 0.064 0.000 1.391 27 G CA -0.504 44.648 45.100 0.087 0.000 0.990 27 G HN 0.288 nan 8.290 nan 0.000 0.501 28 D N -0.097 120.333 120.400 0.050 0.000 2.855 28 D HA 0.665 5.453 4.640 0.247 0.000 0.241 28 D C 0.205 176.519 176.300 0.023 0.000 1.277 28 D CA 0.188 54.206 54.000 0.031 0.000 0.918 28 D CB 1.744 42.562 40.800 0.029 0.000 1.462 28 D HN 0.781 nan 8.370 nan 0.000 0.559 29 G N 0.773 109.581 108.800 0.013 0.000 2.682 29 G HA2 0.718 4.826 3.960 0.247 0.000 0.303 29 G HA3 0.718 4.826 3.960 0.247 0.000 0.303 29 G C -1.103 173.798 174.900 0.002 0.000 1.341 29 G CA -0.402 44.700 45.100 0.003 0.000 0.784 29 G HN 0.574 nan 8.290 nan 0.000 0.497 30 T N -3.218 111.329 114.554 -0.012 0.000 2.896 30 T HA 0.863 5.361 4.350 0.247 0.000 0.297 30 T C -0.110 174.564 174.700 -0.044 0.000 1.108 30 T CA -0.029 62.079 62.100 0.013 0.000 1.004 30 T CB 2.008 70.895 68.868 0.032 0.000 1.159 30 T HN 1.980 nan 8.240 nan 0.000 0.499 31 G N 0.322 109.153 108.800 0.053 0.000 2.649 31 G HA2 0.624 4.732 3.960 0.247 0.000 0.290 31 G HA3 0.624 4.732 3.960 0.247 0.000 0.290 31 G C -1.898 173.209 174.900 0.346 0.000 1.426 31 G CA -1.142 43.987 45.100 0.048 0.000 0.794 31 G HN 0.744 nan 8.290 nan 0.000 0.483 32 K N 1.623 122.239 120.400 0.359 0.000 2.530 32 K HA 0.299 4.767 4.320 0.247 0.000 0.230 32 K C -2.018 174.779 176.600 0.327 0.000 1.002 32 K CA -1.649 54.827 56.287 0.316 0.000 1.014 32 K CB 2.880 35.510 32.500 0.216 0.000 1.286 32 K HN 0.084 nan 8.250 nan 0.000 0.480 33 P HA -0.171 nan 4.420 nan 0.000 0.216 33 P C 0.486 177.635 177.300 -0.251 0.000 1.153 33 P CA 1.346 64.282 63.100 -0.273 0.000 0.858 33 P CB 0.122 31.412 31.700 -0.684 0.000 0.789 34 F N -0.689 119.313 119.950 0.086 0.000 2.558 34 F HA 0.018 4.694 4.527 0.248 0.000 0.298 34 F C 2.002 177.864 175.800 0.104 0.000 1.119 34 F CA 0.853 58.902 58.000 0.082 0.000 1.451 34 F CB -0.629 38.406 39.000 0.059 0.000 1.091 34 F HN -0.027 nan 8.300 nan 0.000 0.563 35 E N -0.333 120.023 120.200 0.260 0.000 2.452 35 E HA 0.163 4.661 4.350 0.247 0.000 0.197 35 E C 1.467 178.199 176.600 0.220 0.000 1.022 35 E CA 0.393 56.920 56.400 0.210 0.000 0.890 35 E CB 0.191 29.993 29.700 0.170 0.000 0.918 35 E HN 0.316 nan 8.360 nan 0.000 0.496 36 G N 2.326 111.255 108.800 0.216 0.000 2.225 36 G HA2 -0.301 3.807 3.960 0.247 0.000 0.264 36 G HA3 -0.301 3.807 3.960 0.247 0.000 0.264 36 G C -0.257 174.793 174.900 0.251 0.000 1.060 36 G CA 0.479 45.714 45.100 0.225 0.000 0.833 36 G HN 0.115 nan 8.290 nan 0.000 0.498 37 K N -0.241 120.276 120.400 0.196 0.000 2.422 37 K HA 0.658 5.126 4.320 0.247 0.000 0.251 37 K C -0.013 176.519 176.600 -0.113 0.000 0.933 37 K CA -0.769 55.521 56.287 0.006 0.000 0.798 37 K CB 1.850 34.367 32.500 0.028 0.000 1.238 37 K HN 0.552 nan 8.250 nan 0.000 0.428 38 Q N -0.255 119.344 119.800 -0.334 0.000 2.435 38 Q HA 0.635 5.123 4.340 0.247 0.000 0.282 38 Q C -1.411 174.456 176.000 -0.221 0.000 1.020 38 Q CA -1.076 54.464 55.803 -0.439 0.000 0.820 38 Q CB 2.117 30.282 28.738 -0.954 0.000 1.436 38 Q HN 0.566 nan 8.270 nan 0.000 0.395 39 S N 1.768 117.412 115.700 -0.093 0.000 2.569 39 S HA 0.855 5.473 4.470 0.247 0.000 0.280 39 S C -0.846 173.753 174.600 -0.003 0.000 1.111 39 S CA -0.777 57.448 58.200 0.041 0.000 0.887 39 S CB 2.098 65.397 63.200 0.166 0.000 1.095 39 S HN 0.852 nan 8.310 nan 0.000 0.476 40 M N 1.998 121.619 119.600 0.034 0.000 2.371 40 M HA 0.420 5.048 4.480 0.247 0.000 0.287 40 M C -2.302 174.028 176.300 0.051 0.000 1.149 40 M CA -0.332 54.988 55.300 0.033 0.000 0.929 40 M CB 2.017 34.638 32.600 0.035 0.000 1.683 40 M HN 0.749 nan 8.290 nan 0.000 0.470 41 D N 5.531 125.956 120.400 0.041 0.000 2.317 41 D HA 0.451 5.239 4.640 0.247 0.000 0.234 41 D C -0.959 175.373 176.300 0.054 0.000 1.112 41 D CA 0.043 54.065 54.000 0.036 0.000 0.840 41 D CB 1.274 42.087 40.800 0.021 0.000 1.078 41 D HN 0.523 nan 8.370 nan 0.000 0.486 42 L N 1.852 123.114 121.223 0.064 0.000 2.317 42 L HA 0.421 4.909 4.340 0.247 0.000 0.281 42 L C 0.333 177.249 176.870 0.077 0.000 1.024 42 L CA -0.599 54.306 54.840 0.107 0.000 0.810 42 L CB 1.769 43.950 42.059 0.204 0.000 1.240 42 L HN 0.254 nan 8.230 nan 0.000 0.427 43 E N 2.075 122.333 120.200 0.097 0.000 2.241 43 E HA 0.366 4.864 4.350 0.247 0.000 0.263 43 E C -1.439 175.227 176.600 0.111 0.000 0.882 43 E CA -0.745 55.701 56.400 0.077 0.000 0.769 43 E CB 2.147 31.880 29.700 0.054 0.000 1.185 43 E HN 0.309 nan 8.360 nan 0.000 0.415 44 V N 6.388 126.371 119.914 0.114 0.000 2.415 44 V HA 0.037 4.305 4.120 0.247 0.000 0.267 44 V C 1.046 177.202 176.094 0.103 0.000 1.042 44 V CA 0.048 62.426 62.300 0.131 0.000 1.000 44 V CB 0.765 32.663 31.823 0.125 0.000 1.015 44 V HN 0.696 nan 8.190 nan 0.000 0.478 45 K N 3.090 123.555 120.400 0.109 0.000 2.202 45 K HA 0.235 4.703 4.320 0.247 0.000 0.201 45 K C 0.481 177.138 176.600 0.094 0.000 1.051 45 K CA 0.644 56.984 56.287 0.090 0.000 0.977 45 K CB 0.597 33.148 32.500 0.085 0.000 0.792 45 K HN 0.693 nan 8.250 nan 0.000 0.469 46 E N -1.166 119.102 120.200 0.113 0.000 2.340 46 E HA 0.409 4.907 4.350 0.247 0.000 0.273 46 E C -0.275 176.419 176.600 0.156 0.000 0.891 46 E CA -0.270 56.203 56.400 0.122 0.000 0.757 46 E CB 2.091 31.869 29.700 0.131 0.000 1.231 46 E HN 0.209 nan 8.360 nan 0.000 0.439 47 G N 1.550 110.444 108.800 0.157 0.000 2.159 47 G HA2 -0.239 3.869 3.960 0.247 0.000 0.256 47 G HA3 -0.239 3.869 3.960 0.247 0.000 0.256 47 G C 0.433 175.534 174.900 0.334 0.000 0.977 47 G CA -0.127 45.111 45.100 0.230 0.000 0.652 47 G HN 0.724 nan 8.290 nan 0.000 0.531 48 G N 0.505 109.412 108.800 0.179 0.000 2.444 48 G HA2 0.645 4.753 3.960 0.247 0.000 0.268 48 G HA3 0.645 4.753 3.960 0.247 0.000 0.268 48 G C -1.239 173.714 174.900 0.089 0.000 1.203 48 G CA -0.349 44.815 45.100 0.106 0.000 0.835 48 G HN 0.328 nan 8.290 nan 0.000 0.543 49 P HA 0.248 nan 4.420 nan 0.000 0.279 49 P C -0.028 177.205 177.300 -0.112 0.000 1.239 49 P CA -0.474 62.613 63.100 -0.022 0.000 0.789 49 P CB 1.263 32.945 31.700 -0.030 0.000 0.933 50 L N 4.943 126.022 121.223 -0.239 0.000 2.455 50 L HA 0.087 4.575 4.340 0.247 0.000 0.272 50 L C -0.966 175.559 176.870 -0.576 0.000 1.174 50 L CA -1.244 53.253 54.840 -0.572 0.000 0.869 50 L CB 0.160 41.640 42.059 -0.965 0.000 1.130 50 L HN 0.316 nan 8.230 nan 0.000 0.474 51 P HA 0.000 nan 4.420 nan 0.000 0.249 51 P C -0.455 176.720 177.300 -0.209 0.000 1.229 51 P CA 0.449 63.361 63.100 -0.313 0.000 0.788 51 P CB -0.077 31.474 31.700 -0.248 0.000 1.072 52 F N -1.904 117.847 119.950 -0.331 0.000 2.611 52 F HA 0.820 5.492 4.527 0.241 0.000 0.324 52 F C -0.316 175.248 175.800 -0.394 0.000 1.061 52 F CA -2.364 55.417 58.000 -0.365 0.000 0.954 52 F CB 0.416 39.168 39.000 -0.413 0.000 1.301 52 F HN -0.233 nan 8.300 nan 0.000 0.482 53 A N 1.782 124.472 122.820 -0.217 0.000 2.545 53 A HA 0.122 4.590 4.320 0.247 0.000 0.253 53 A C 0.596 178.004 177.584 -0.293 0.000 1.074 53 A CA -0.201 51.640 52.037 -0.326 0.000 0.760 53 A CB -0.862 17.960 19.000 -0.298 0.000 1.005 53 A HN 0.938 nan 8.150 nan 0.000 0.506 54 F N 1.878 121.452 119.950 -0.627 0.000 2.202 54 F HA -0.197 4.473 4.527 0.238 0.000 0.301 54 F C 1.660 177.313 175.800 -0.245 0.000 1.082 54 F CA 2.268 59.968 58.000 -0.500 0.000 1.313 54 F CB 0.146 38.788 39.000 -0.597 0.000 1.024 54 F HN 0.716 nan 8.300 nan 0.000 0.495 55 D N 0.737 121.093 120.400 -0.073 0.000 2.190 55 D HA -0.237 4.551 4.640 0.247 0.000 0.200 55 D C 2.259 178.666 176.300 0.179 0.000 0.992 55 D CA 1.915 55.918 54.000 0.005 0.000 0.854 55 D CB -0.536 40.114 40.800 -0.250 0.000 0.936 55 D HN 0.572 nan 8.370 nan 0.000 0.462 56 I N -2.017 118.602 120.570 0.082 0.000 2.614 56 I HA -0.148 4.170 4.170 0.247 0.000 0.258 56 I C 1.897 178.153 176.117 0.232 0.000 1.189 56 I CA 0.967 62.462 61.300 0.324 0.000 1.462 56 I CB -0.301 37.789 38.000 0.151 0.000 1.092 56 I HN -0.099 nan 8.210 nan 0.000 0.442 57 L N 1.230 122.353 121.223 -0.166 0.000 2.375 57 L HA 0.008 4.496 4.340 0.247 0.000 0.215 57 L C 2.774 179.600 176.870 -0.073 0.000 1.108 57 L CA 1.078 55.652 54.840 -0.442 0.000 0.830 57 L CB -0.833 40.737 42.059 -0.816 0.000 0.959 57 L HN 0.411 nan 8.230 nan 0.000 0.457 58 T N -3.385 111.238 114.554 0.115 0.000 2.788 58 T HA -0.196 4.302 4.350 0.247 0.000 0.268 58 T C 1.892 176.671 174.700 0.133 0.000 1.044 58 T CA 1.709 63.923 62.100 0.190 0.000 1.139 58 T CB -0.851 68.219 68.868 0.337 0.000 0.867 58 T HN 0.427 nan 8.240 nan 0.000 0.454 59 T N -0.063 114.533 114.554 0.069 0.000 3.072 59 T HA 0.468 4.966 4.350 0.247 0.000 0.266 59 T C 0.975 175.695 174.700 0.034 0.000 1.127 59 T CA 0.232 62.284 62.100 -0.079 0.000 1.107 59 T CB -0.517 68.154 68.868 -0.328 0.000 0.910 59 T HN 0.681 nan 8.240 nan 0.000 0.513 66 R N 2.042 122.488 120.500 -0.089 0.000 2.339 66 R HA 0.197 4.685 4.340 0.247 0.000 0.199 66 R C 1.329 177.342 176.300 -0.479 0.000 1.018 66 R CA 0.491 56.251 56.100 -0.566 0.000 1.036 66 R CB -0.452 28.881 30.300 -1.611 0.000 0.899 66 R HN 0.447 nan 8.270 nan 0.000 0.473 67 V N -0.083 119.676 119.914 -0.259 0.000 2.594 67 V HA -0.109 4.159 4.120 0.247 0.000 0.253 67 V C 0.229 176.027 176.094 -0.493 0.000 1.069 67 V CA 1.249 63.339 62.300 -0.351 0.000 1.082 67 V CB -0.267 31.214 31.823 -0.570 0.000 0.680 67 V HN 0.197 nan 8.190 nan 0.000 0.469 68 F N 1.071 120.928 119.950 -0.155 0.000 2.606 68 F HA 0.606 5.281 4.527 0.246 0.000 0.347 68 F C 0.350 176.111 175.800 -0.066 0.000 1.207 68 F CA 0.338 58.279 58.000 -0.098 0.000 1.306 68 F CB -0.103 38.849 39.000 -0.081 0.000 1.657 68 F HN 0.109 nan 8.300 nan 0.000 0.606 69 A N 0.969 123.827 122.820 0.063 0.000 2.455 69 A HA 0.412 4.880 4.320 0.247 0.000 0.300 69 A C -0.689 176.954 177.584 0.097 0.000 1.040 69 A CA -0.761 51.300 52.037 0.040 0.000 0.697 69 A CB 1.026 20.031 19.000 0.009 0.000 1.265 69 A HN 0.366 nan 8.150 nan 0.000 0.407 70 E N 1.993 122.215 120.200 0.037 0.000 2.104 70 E HA 0.271 4.769 4.350 0.247 0.000 0.278 70 E C -1.489 175.110 176.600 -0.001 0.000 1.127 70 E CA 0.078 56.527 56.400 0.081 0.000 0.897 70 E CB 0.261 30.015 29.700 0.091 0.000 1.043 70 E HN 0.538 nan 8.360 nan 0.000 0.410 71 Y N 5.697 126.006 120.300 0.014 0.000 2.335 71 Y HA 0.266 4.966 4.550 0.250 0.000 0.339 71 Y C -1.632 174.257 175.900 -0.018 0.000 0.987 71 Y CA -1.944 56.136 58.100 -0.033 0.000 1.140 71 Y CB 1.076 39.503 38.460 -0.055 0.000 1.173 71 Y HN 0.526 nan 8.280 nan 0.000 0.486 72 P HA 0.109 nan 4.420 nan 0.000 0.274 72 P C -0.268 177.055 177.300 0.039 0.000 1.246 72 P CA -0.233 62.902 63.100 0.057 0.000 0.795 72 P CB 1.330 33.071 31.700 0.068 0.000 1.006 73 D N -0.571 119.891 120.400 0.104 0.000 2.221 73 D HA -0.181 4.607 4.640 0.247 0.000 0.204 73 D C 1.550 177.895 176.300 0.075 0.000 0.982 73 D CA 1.647 55.692 54.000 0.076 0.000 0.857 73 D CB -0.752 40.095 40.800 0.078 0.000 0.934 73 D HN 0.689 nan 8.370 nan 0.000 0.475 74 H N -1.464 117.621 119.070 0.025 0.000 2.539 74 H HA 0.303 5.006 4.556 0.246 0.000 0.267 74 H C 0.215 175.557 175.328 0.024 0.000 0.982 74 H CA -0.101 55.959 56.048 0.021 0.000 1.146 74 H CB -0.012 29.765 29.762 0.024 0.000 1.382 74 H HN 0.039 nan 8.280 nan 0.000 0.577 75 I N 1.850 122.227 120.570 -0.321 0.000 2.406 75 I HA 0.120 4.438 4.170 0.247 0.000 0.290 75 I C -0.435 175.623 176.117 -0.098 0.000 0.999 75 I CA -1.448 59.713 61.300 -0.232 0.000 1.124 75 I CB 1.820 39.613 38.000 -0.345 0.000 1.289 75 I HN 0.110 nan 8.210 nan 0.000 0.441 76 Q N 4.961 124.697 119.800 -0.106 0.000 2.274 76 Q HA -0.022 4.466 4.340 0.247 0.000 0.280 76 Q C -0.560 175.255 176.000 -0.308 0.000 1.047 76 Q CA 0.500 56.229 55.803 -0.123 0.000 0.907 76 Q CB 0.521 29.230 28.738 -0.049 0.000 1.171 76 Q HN 0.410 nan 8.270 nan 0.000 0.381 77 D N 3.978 124.135 120.400 -0.405 0.000 2.479 77 D HA 0.000 4.788 4.640 0.247 0.000 0.218 77 D C -0.146 175.852 176.300 -0.504 0.000 1.131 77 D CA -0.232 53.300 54.000 -0.780 0.000 0.916 77 D CB 0.001 40.446 40.800 -0.592 0.000 1.022 77 D HN 0.771 nan 8.370 nan 0.000 0.515 78 Y N 3.329 123.191 120.300 -0.730 0.000 2.333 78 Y HA -0.183 4.514 4.550 0.246 0.000 0.290 78 Y C 1.064 176.492 175.900 -0.786 0.000 1.144 78 Y CA 1.633 59.283 58.100 -0.750 0.000 1.228 78 Y CB -0.049 37.829 38.460 -0.970 0.000 0.985 78 Y HN 0.329 nan 8.280 nan 0.000 0.542 79 F N -0.305 119.412 119.950 -0.388 0.000 2.179 79 F HA -0.012 4.666 4.527 0.253 0.000 0.292 79 F C 2.255 177.954 175.800 -0.169 0.000 1.089 79 F CA 1.119 58.853 58.000 -0.444 0.000 1.295 79 F CB -0.485 38.246 39.000 -0.449 0.000 1.041 79 F HN -0.265 nan 8.300 nan 0.000 0.487 80 K N -0.076 120.317 120.400 -0.011 0.000 2.148 80 K HA -0.131 4.337 4.320 0.247 0.000 0.204 80 K C 1.927 178.552 176.600 0.041 0.000 1.050 80 K CA 0.829 57.142 56.287 0.045 0.000 0.942 80 K CB -0.167 32.283 32.500 -0.083 0.000 0.724 80 K HN 0.165 nan 8.250 nan 0.000 0.446 81 Q N 0.143 119.864 119.800 -0.130 0.000 2.436 81 Q HA 0.021 4.509 4.340 0.247 0.000 0.209 81 Q C 1.697 177.616 176.000 -0.135 0.000 0.965 81 Q CA 0.825 56.515 55.803 -0.187 0.000 0.910 81 Q CB 0.275 28.884 28.738 -0.214 0.000 0.980 81 Q HN 0.144 nan 8.270 nan 0.000 0.491 82 S N -0.039 115.525 115.700 -0.228 0.000 2.489 82 S HA 0.051 4.669 4.470 0.247 0.000 0.228 82 S C 0.287 174.735 174.600 -0.254 0.000 0.995 82 S CA 0.217 58.222 58.200 -0.324 0.000 0.934 82 S CB 0.012 62.912 63.200 -0.499 0.000 0.771 82 S HN 0.177 nan 8.310 nan 0.000 0.522 83 F N 1.610 121.625 119.950 0.109 0.000 2.403 83 F HA 0.339 5.013 4.527 0.245 0.000 0.326 83 F C -1.341 174.608 175.800 0.249 0.000 1.081 83 F CA -2.267 55.840 58.000 0.180 0.000 1.041 83 F CB 0.592 39.717 39.000 0.208 0.000 1.234 83 F HN -0.152 nan 8.300 nan 0.000 0.503 84 P HA -0.114 nan 4.420 nan 0.000 0.225 84 P C 1.187 178.657 177.300 0.283 0.000 1.156 84 P CA 1.290 64.608 63.100 0.363 0.000 0.787 84 P CB 0.226 32.051 31.700 0.208 0.000 0.802 85 K N -0.256 120.198 120.400 0.091 0.000 2.057 85 K HA 0.111 4.579 4.320 0.247 0.000 0.206 85 K C 1.097 177.642 176.600 -0.091 0.000 1.050 85 K CA 1.355 57.643 56.287 0.002 0.000 0.935 85 K CB -0.353 32.118 32.500 -0.047 0.000 0.715 85 K HN 0.235 nan 8.250 nan 0.000 0.439 86 G N -1.352 107.200 108.800 -0.413 0.000 2.466 86 G HA2 -0.107 4.001 3.960 0.247 0.000 0.316 86 G HA3 -0.107 4.001 3.960 0.247 0.000 0.316 86 G C -1.343 173.370 174.900 -0.310 0.000 1.270 86 G CA -0.322 44.332 45.100 -0.743 0.000 0.982 86 G HN 0.352 nan 8.290 nan 0.000 0.506 87 Y N -2.302 117.813 120.300 -0.307 0.000 2.725 87 Y HA 0.864 5.560 4.550 0.244 0.000 0.333 87 Y C -0.275 175.658 175.900 0.055 0.000 1.242 87 Y CA -0.680 57.378 58.100 -0.069 0.000 1.059 87 Y CB 0.864 39.337 38.460 0.022 0.000 1.306 87 Y HN 1.178 nan 8.280 nan 0.000 0.454 88 S N 1.498 117.226 115.700 0.047 0.000 2.570 88 S HA 0.670 5.288 4.470 0.247 0.000 0.286 88 S C -1.679 173.045 174.600 0.208 0.000 1.099 88 S CA -0.769 57.375 58.200 -0.093 0.000 0.913 88 S CB 1.574 64.734 63.200 -0.066 0.000 1.085 88 S HN 0.914 nan 8.310 nan 0.000 0.480 89 W N 0.739 122.068 121.300 0.047 0.000 2.950 89 W HA 0.742 5.557 4.660 0.258 0.000 0.340 89 W C -1.292 175.197 176.519 -0.050 0.000 1.139 89 W CA -0.726 56.636 57.345 0.030 0.000 1.188 89 W CB 0.811 30.301 29.460 0.051 0.000 1.426 89 W HN 0.523 nan 8.180 nan 0.000 0.531 90 E N 2.023 122.418 120.200 0.326 0.000 2.266 90 E HA 0.543 5.041 4.350 0.247 0.000 0.268 90 E C -1.204 175.534 176.600 0.229 0.000 0.879 90 E CA -1.112 55.427 56.400 0.232 0.000 0.762 90 E CB 3.590 33.329 29.700 0.064 0.000 1.199 90 E HN 0.402 nan 8.360 nan 0.000 0.422 91 R N 0.969 121.601 120.500 0.220 0.000 2.698 91 R HA 0.398 4.886 4.340 0.247 0.000 0.275 91 R C -1.462 174.834 176.300 -0.008 0.000 1.001 91 R CA -0.451 55.677 56.100 0.047 0.000 0.896 91 R CB 1.743 32.041 30.300 -0.004 0.000 1.218 91 R HN 0.647 nan 8.270 nan 0.000 0.462 92 S N 3.945 119.602 115.700 -0.071 0.000 2.503 92 S HA 0.601 5.219 4.470 0.247 0.000 0.301 92 S C -0.685 173.847 174.600 -0.114 0.000 1.087 92 S CA -0.859 57.292 58.200 -0.080 0.000 1.042 92 S CB 1.451 64.607 63.200 -0.073 0.000 1.043 92 S HN 0.466 nan 8.310 nan 0.000 0.489 93 L N 2.497 123.658 121.223 -0.102 0.000 2.343 93 L HA 0.481 4.969 4.340 0.247 0.000 0.278 93 L C -0.587 176.165 176.870 -0.196 0.000 0.996 93 L CA -0.506 54.223 54.840 -0.185 0.000 0.831 93 L CB 2.098 44.110 42.059 -0.078 0.000 1.232 93 L HN 0.742 nan 8.230 nan 0.000 0.413 94 T N 3.016 117.400 114.554 -0.284 0.000 2.821 94 T HA 0.496 4.994 4.350 0.247 0.000 0.307 94 T C -0.271 174.272 174.700 -0.261 0.000 1.034 94 T CA -0.298 61.695 62.100 -0.177 0.000 0.953 94 T CB 0.146 68.946 68.868 -0.113 0.000 0.968 94 T HN 0.056 nan 8.240 nan 0.000 0.462 95 F N 2.029 121.940 119.950 -0.066 0.000 2.371 95 F HA 0.246 4.915 4.527 0.237 0.000 0.329 95 F C 1.954 177.698 175.800 -0.093 0.000 1.107 95 F CA -1.066 56.860 58.000 -0.122 0.000 1.137 95 F CB 0.866 39.847 39.000 -0.031 0.000 1.214 95 F HN 0.629 nan 8.300 nan 0.000 0.536 96 E N -0.204 120.025 120.200 0.048 0.000 2.333 96 E HA -0.197 4.301 4.350 0.247 0.000 0.198 96 E C 0.428 177.122 176.600 0.157 0.000 1.007 96 E CA 1.393 57.842 56.400 0.083 0.000 0.845 96 E CB -0.398 29.348 29.700 0.076 0.000 0.766 96 E HN 0.678 nan 8.360 nan 0.000 0.507 97 D N -0.525 120.032 120.400 0.261 0.000 2.368 97 D HA 0.138 4.926 4.640 0.247 0.000 0.218 97 D C 1.252 177.620 176.300 0.114 0.000 1.112 97 D CA 0.268 54.395 54.000 0.212 0.000 0.834 97 D CB 0.535 41.505 40.800 0.282 0.000 0.953 97 D HN 0.311 nan 8.370 nan 0.000 0.505 98 G N -0.532 108.312 108.800 0.074 0.000 2.213 98 G HA2 -0.174 3.934 3.960 0.247 0.000 0.236 98 G HA3 -0.174 3.934 3.960 0.247 0.000 0.236 98 G C 0.729 175.554 174.900 -0.125 0.000 0.991 98 G CA -0.137 44.957 45.100 -0.010 0.000 0.629 98 G HN 0.771 nan 8.290 nan 0.000 0.517 99 G N 0.173 108.831 108.800 -0.236 0.000 2.305 99 G HA2 0.464 4.572 3.960 0.247 0.000 0.243 99 G HA3 0.464 4.572 3.960 0.247 0.000 0.243 99 G C -0.125 174.551 174.900 -0.374 0.000 1.288 99 G CA 0.270 44.833 45.100 -0.895 0.000 0.901 99 G HN 0.774 nan 8.290 nan 0.000 0.516 100 I N 1.349 121.692 120.570 -0.377 0.000 2.569 100 I HA 0.261 4.579 4.170 0.247 0.000 0.290 100 I C -0.441 175.677 176.117 0.001 0.000 1.088 100 I CA -0.656 60.605 61.300 -0.064 0.000 1.047 100 I CB 2.279 40.236 38.000 -0.072 0.000 1.237 100 I HN 0.364 nan 8.210 nan 0.000 0.421 101 C N 6.070 125.430 119.300 0.101 0.000 2.561 101 C HA 0.757 5.365 4.460 0.247 0.000 0.319 101 C C -0.214 174.694 174.990 -0.137 0.000 1.198 101 C CA -0.576 58.431 59.018 -0.018 0.000 1.665 101 C CB 1.335 29.071 27.740 -0.006 0.000 2.258 101 C HN 0.627 nan 8.230 nan 0.000 0.493 102 I N 0.419 120.863 120.570 -0.209 0.000 2.646 102 I HA 0.983 5.301 4.170 0.247 0.000 0.299 102 I C -0.284 175.700 176.117 -0.221 0.000 1.036 102 I CA -0.676 60.533 61.300 -0.150 0.000 1.074 102 I CB 1.614 39.578 38.000 -0.060 0.000 1.258 102 I HN 0.787 nan 8.210 nan 0.000 0.430 103 A N 4.759 127.551 122.820 -0.046 0.000 2.549 103 A HA 0.928 5.396 4.320 0.247 0.000 0.297 103 A C -0.820 176.839 177.584 0.125 0.000 1.061 103 A CA -0.865 51.223 52.037 0.084 0.000 0.690 103 A CB 1.593 20.772 19.000 0.298 0.000 1.287 103 A HN 0.781 nan 8.150 nan 0.000 0.402 104 R N 0.817 121.259 120.500 -0.096 0.000 2.744 104 R HA 0.609 5.097 4.340 0.247 0.000 0.279 104 R C -1.485 174.379 176.300 -0.727 0.000 0.977 104 R CA -0.881 55.003 56.100 -0.360 0.000 0.906 104 R CB 2.240 32.433 30.300 -0.178 0.000 1.197 104 R HN 0.692 nan 8.270 nan 0.000 0.463 105 N N 1.073 119.073 118.700 -1.168 0.000 2.397 105 N HA 0.126 5.014 4.740 0.247 0.000 0.291 105 N C -1.988 173.118 175.510 -0.675 0.000 1.065 105 N CA -0.608 51.853 53.050 -0.981 0.000 0.884 105 N CB 1.857 39.517 38.487 -1.378 0.000 1.551 105 N HN 0.482 nan 8.380 nan 0.000 0.487 106 D N 3.134 123.316 120.400 -0.363 0.000 2.392 106 D HA 0.403 5.191 4.640 0.247 0.000 0.228 106 D C -0.483 175.723 176.300 -0.156 0.000 1.074 106 D CA -0.229 53.628 54.000 -0.237 0.000 0.838 106 D CB 0.477 41.197 40.800 -0.133 0.000 1.067 106 D HN 0.472 nan 8.370 nan 0.000 0.511 107 I N 3.453 123.904 120.570 -0.198 0.000 2.339 107 I HA 0.323 4.641 4.170 0.247 0.000 0.290 107 I C 0.664 176.882 176.117 0.168 0.000 0.994 107 I CA -0.497 60.794 61.300 -0.014 0.000 1.191 107 I CB 1.600 39.532 38.000 -0.114 0.000 1.343 107 I HN 0.317 nan 8.210 nan 0.000 0.458 108 T N 2.955 117.716 114.554 0.345 0.000 2.910 108 T HA 0.754 5.252 4.350 0.247 0.000 0.287 108 T C -0.563 174.517 174.700 0.634 0.000 1.050 108 T CA -0.953 61.392 62.100 0.409 0.000 1.011 108 T CB 2.423 71.428 68.868 0.229 0.000 1.195 108 T HN 0.554 nan 8.240 nan 0.000 0.540 109 M N 0.870 120.784 119.600 0.524 0.000 2.324 109 M HA 0.480 5.108 4.480 0.247 0.000 0.288 109 M C -1.997 174.458 176.300 0.259 0.000 1.097 109 M CA -0.342 55.187 55.300 0.381 0.000 0.928 109 M CB 2.086 34.857 32.600 0.284 0.000 1.648 109 M HN 0.832 nan 8.290 nan 0.000 0.460 110 E N 3.441 123.804 120.200 0.271 0.000 2.255 110 E HA 0.556 5.053 4.350 0.247 0.000 0.256 110 E C 0.256 176.929 176.600 0.122 0.000 0.887 110 E CA -0.103 56.409 56.400 0.187 0.000 0.782 110 E CB 1.828 31.640 29.700 0.185 0.000 1.214 110 E HN 1.010 nan 8.360 nan 0.000 0.417 111 G N 4.286 113.115 108.800 0.049 0.000 2.596 111 G HA2 -0.379 3.729 3.960 0.247 0.000 0.304 111 G HA3 -0.379 3.729 3.960 0.247 0.000 0.304 111 G C 0.454 175.316 174.900 -0.064 0.000 1.189 111 G CA 0.559 45.664 45.100 0.008 0.000 0.986 111 G HN 0.735 nan 8.290 nan 0.000 0.548 112 D N 0.877 121.234 120.400 -0.073 0.000 2.358 112 D HA 0.319 5.107 4.640 0.247 0.000 0.224 112 D C 0.558 176.725 176.300 -0.222 0.000 1.123 112 D CA 0.914 54.831 54.000 -0.139 0.000 0.833 112 D CB -0.037 40.722 40.800 -0.069 0.000 0.946 112 D HN 0.448 nan 8.370 nan 0.000 0.505 113 T N 0.598 115.009 114.554 -0.237 0.000 2.848 113 T HA 0.386 4.884 4.350 0.247 0.000 0.285 113 T C -0.606 173.870 174.700 -0.372 0.000 0.995 113 T CA -0.577 61.338 62.100 -0.309 0.000 0.970 113 T CB 0.964 69.644 68.868 -0.313 0.000 0.976 113 T HN -0.137 nan 8.240 nan 0.000 0.441 114 F N 2.361 122.222 119.950 -0.147 0.000 2.396 114 F HA 0.494 5.171 4.527 0.250 0.000 0.343 114 F C -0.047 175.632 175.800 -0.202 0.000 1.104 114 F CA -0.806 57.167 58.000 -0.045 0.000 1.161 114 F CB 0.537 39.564 39.000 0.045 0.000 1.146 114 F HN 0.484 nan 8.300 nan 0.000 0.522 115 Y N 1.756 122.242 120.300 0.311 0.000 2.377 115 Y HA 0.382 5.081 4.550 0.248 0.000 0.339 115 Y C 0.006 176.000 175.900 0.158 0.000 1.011 115 Y CA -0.937 57.278 58.100 0.191 0.000 1.093 115 Y CB 1.334 39.872 38.460 0.131 0.000 1.201 115 Y HN 0.457 nan 8.280 nan 0.000 0.455 116 N N 3.405 122.246 118.700 0.234 0.000 2.442 116 N HA 0.174 5.062 4.740 0.247 0.000 0.274 116 N C -1.224 174.336 175.510 0.084 0.000 1.002 116 N CA -0.749 52.374 53.050 0.123 0.000 0.910 116 N CB 2.121 40.674 38.487 0.110 0.000 1.244 116 N HN 0.505 nan 8.380 nan 0.000 0.492 117 K N 2.948 123.361 120.400 0.021 0.000 2.299 117 K HA 0.311 4.779 4.320 0.247 0.000 0.268 117 K C -0.958 175.601 176.600 -0.068 0.000 1.075 117 K CA -0.396 55.889 56.287 -0.004 0.000 0.936 117 K CB 0.586 33.079 32.500 -0.010 0.000 1.228 117 K HN 0.234 nan 8.250 nan 0.000 0.454 118 V N 4.813 124.708 119.914 -0.031 0.000 2.483 118 V HA 0.510 4.778 4.120 0.247 0.000 0.295 118 V C -0.060 176.031 176.094 -0.005 0.000 1.035 118 V CA -0.969 61.302 62.300 -0.049 0.000 0.896 118 V CB 1.562 33.405 31.823 0.034 0.000 0.986 118 V HN 0.659 nan 8.190 nan 0.000 0.447 119 R N 2.893 123.390 120.500 -0.006 0.000 2.670 119 R HA 0.631 5.119 4.340 0.247 0.000 0.289 119 R C -1.595 174.782 176.300 0.129 0.000 0.965 119 R CA -0.626 55.495 56.100 0.035 0.000 0.899 119 R CB 2.398 32.734 30.300 0.061 0.000 1.173 119 R HN 0.663 nan 8.270 nan 0.000 0.456 120 F N 2.477 122.340 119.950 -0.144 0.000 2.588 120 F HA 0.400 5.072 4.527 0.242 0.000 0.318 120 F C -0.998 174.629 175.800 -0.288 0.000 1.155 120 F CA -0.422 57.554 58.000 -0.041 0.000 0.967 120 F CB 1.303 40.380 39.000 0.128 0.000 1.236 120 F HN 0.413 nan 8.300 nan 0.000 0.455 121 H N 3.535 122.545 119.070 -0.101 0.000 2.759 121 H HA 0.636 5.341 4.556 0.247 0.000 0.354 121 H C -0.485 174.822 175.328 -0.035 0.000 1.074 121 H CA -0.984 55.075 56.048 0.018 0.000 1.226 121 H CB 2.072 31.825 29.762 -0.016 0.000 1.648 121 H HN 0.847 nan 8.280 nan 0.000 0.529 122 G N 1.492 110.438 108.800 0.243 0.000 2.617 122 G HA2 0.547 4.655 3.960 0.247 0.000 0.306 122 G HA3 0.547 4.655 3.960 0.247 0.000 0.306 122 G C -0.599 174.437 174.900 0.228 0.000 1.360 122 G CA -0.569 44.699 45.100 0.280 0.000 0.983 122 G HN 0.486 nan 8.290 nan 0.000 0.496 123 V N -0.479 119.484 119.914 0.082 0.000 3.141 123 V HA 0.723 4.991 4.120 0.247 0.000 0.312 123 V C 0.338 176.344 176.094 -0.147 0.000 1.157 123 V CA -1.146 61.168 62.300 0.024 0.000 1.041 123 V CB 1.840 33.668 31.823 0.008 0.000 1.071 123 V HN 0.756 nan 8.190 nan 0.000 0.441 124 N N -0.860 117.804 118.700 -0.059 0.000 2.741 124 N HA -0.195 4.693 4.740 0.247 0.000 0.251 124 N C -0.667 174.758 175.510 -0.141 0.000 1.112 124 N CA 1.178 54.174 53.050 -0.091 0.000 0.750 124 N CB -1.663 36.760 38.487 -0.107 0.000 1.119 124 N HN 0.743 nan 8.380 nan 0.000 0.561 125 F N 2.004 121.959 119.950 0.008 0.000 2.502 125 F HA 0.230 4.903 4.527 0.243 0.000 0.371 125 F C -1.186 174.606 175.800 -0.012 0.000 1.083 125 F CA -1.600 56.390 58.000 -0.016 0.000 1.174 125 F CB 0.271 39.229 39.000 -0.070 0.000 1.096 125 F HN -0.081 nan 8.300 nan 0.000 0.545 126 P HA 0.059 nan 4.420 nan 0.000 0.269 126 P C 0.147 177.485 177.300 0.064 0.000 1.209 126 P CA -0.052 63.098 63.100 0.084 0.000 0.776 126 P CB 1.069 32.806 31.700 0.061 0.000 0.876 127 A N 3.639 126.484 122.820 0.042 0.000 1.978 127 A HA -0.185 4.283 4.320 0.247 0.000 0.220 127 A C 1.533 179.114 177.584 -0.005 0.000 1.170 127 A CA 1.478 53.528 52.037 0.022 0.000 0.636 127 A CB -0.786 18.226 19.000 0.020 0.000 0.810 127 A HN 0.584 nan 8.150 nan 0.000 0.448 128 N N -0.059 118.636 118.700 -0.009 0.000 2.251 128 N HA 0.129 5.017 4.740 0.247 0.000 0.217 128 N C 0.634 176.111 175.510 -0.055 0.000 1.124 128 N CA 0.587 53.619 53.050 -0.030 0.000 0.843 128 N CB 0.462 38.936 38.487 -0.021 0.000 1.024 128 N HN 0.409 nan 8.380 nan 0.000 0.501 129 G N 1.551 110.317 108.800 -0.058 0.000 2.599 129 G HA2 0.175 4.283 3.960 0.247 0.000 0.264 129 G HA3 0.175 4.283 3.960 0.247 0.000 0.264 129 G C -1.232 173.541 174.900 -0.213 0.000 1.200 129 G CA -0.828 44.201 45.100 -0.120 0.000 0.896 129 G HN -0.054 nan 8.290 nan 0.000 0.536 130 P HA -0.084 nan 4.420 nan 0.000 0.222 130 P C 1.804 178.886 177.300 -0.363 0.000 1.147 130 P CA 0.504 63.368 63.100 -0.392 0.000 0.790 130 P CB 0.190 31.540 31.700 -0.584 0.000 0.780 131 V N -0.080 119.599 119.914 -0.392 0.000 2.302 131 V HA -0.159 4.109 4.120 0.247 0.000 0.243 131 V C 2.579 178.500 176.094 -0.289 0.000 1.036 131 V CA 1.639 63.696 62.300 -0.404 0.000 1.020 131 V CB -1.042 30.360 31.823 -0.703 0.000 0.657 131 V HN 0.014 nan 8.190 nan 0.000 0.453 132 M N -0.504 118.967 119.600 -0.214 0.000 2.394 132 M HA -0.024 4.604 4.480 0.247 0.000 0.264 132 M C 1.848 178.078 176.300 -0.116 0.000 1.073 132 M CA 1.189 56.416 55.300 -0.121 0.000 1.111 132 M CB -0.947 31.621 32.600 -0.053 0.000 1.401 132 M HN 0.327 nan 8.290 nan 0.000 0.448 133 Q N 0.583 120.300 119.800 -0.138 0.000 2.360 133 Q HA 0.109 4.597 4.340 0.247 0.000 0.202 133 Q C -0.090 175.823 176.000 -0.144 0.000 0.915 133 Q CA 0.049 55.779 55.803 -0.123 0.000 0.943 133 Q CB 0.211 28.882 28.738 -0.112 0.000 1.064 133 Q HN 0.462 nan 8.270 nan 0.000 0.511 134 K N 1.036 121.325 120.400 -0.186 0.000 3.419 134 K HA -0.162 4.306 4.320 0.247 0.000 0.272 134 K C 0.130 176.619 176.600 -0.184 0.000 0.973 134 K CA 0.303 56.461 56.287 -0.214 0.000 0.749 134 K CB -0.545 31.827 32.500 -0.214 0.000 1.403 134 K HN -0.009 nan 8.250 nan 0.000 0.456 135 K N 0.092 120.376 120.400 -0.194 0.000 2.399 135 K HA 0.027 4.495 4.320 0.247 0.000 0.204 135 K C 0.630 177.127 176.600 -0.172 0.000 1.023 135 K CA 0.356 56.545 56.287 -0.163 0.000 1.127 135 K CB 0.812 33.219 32.500 -0.156 0.000 0.856 135 K HN 0.549 nan 8.250 nan 0.000 0.514 136 T N -2.007 112.425 114.554 -0.203 0.000 2.909 136 T HA 0.426 4.924 4.350 0.247 0.000 0.289 136 T C 1.299 175.905 174.700 -0.157 0.000 1.005 136 T CA -0.554 61.426 62.100 -0.200 0.000 1.084 136 T CB 1.269 69.984 68.868 -0.255 0.000 0.975 136 T HN -0.031 nan 8.240 nan 0.000 0.509 137 L N 0.895 122.041 121.223 -0.128 0.000 2.515 137 L HA 0.419 4.907 4.340 0.247 0.000 0.202 137 L C 0.777 177.622 176.870 -0.042 0.000 1.056 137 L CA 0.026 54.827 54.840 -0.066 0.000 0.847 137 L CB 0.037 42.069 42.059 -0.045 0.000 1.131 137 L HN 0.854 nan 8.230 nan 0.000 0.484 138 K N -1.769 118.593 120.400 -0.062 0.000 2.625 138 K HA 0.200 4.668 4.320 0.247 0.000 0.284 138 K C -2.048 174.547 176.600 -0.008 0.000 0.984 138 K CA -0.786 55.501 56.287 -0.001 0.000 0.865 138 K CB 0.393 32.950 32.500 0.096 0.000 1.468 138 K HN -0.192 nan 8.250 nan 0.000 0.407 139 W N 2.307 123.679 121.300 0.120 0.000 2.253 139 W HA 0.155 4.877 4.660 0.105 0.000 0.322 139 W C 0.403 176.996 176.519 0.124 0.000 1.342 139 W CA -0.118 57.301 57.345 0.124 0.000 1.218 139 W CB 0.725 30.245 29.460 0.100 0.000 1.205 139 W HN 0.320 nan 8.180 nan 0.000 0.551 140 E N 4.498 124.948 120.200 0.417 0.000 2.373 140 E HA 0.127 4.625 4.350 0.247 0.000 0.263 140 E C -1.870 174.871 176.600 0.235 0.000 1.073 140 E CA -1.568 55.003 56.400 0.285 0.000 0.894 140 E CB -0.102 29.746 29.700 0.247 0.000 1.008 140 E HN 0.090 nan 8.360 nan 0.000 0.420 141 P HA -0.035 nan 4.420 nan 0.000 0.266 141 P C -0.464 176.896 177.300 0.100 0.000 1.195 141 P CA 0.190 63.367 63.100 0.127 0.000 0.768 141 P CB 0.631 32.391 31.700 0.100 0.000 0.838 142 S N 0.906 116.658 115.700 0.086 0.000 2.740 142 S HA 0.749 5.367 4.470 0.247 0.000 0.300 142 S C -0.779 173.866 174.600 0.076 0.000 1.147 142 S CA -0.626 57.610 58.200 0.060 0.000 0.871 142 S CB 1.404 64.608 63.200 0.007 0.000 1.173 142 S HN 0.326 nan 8.310 nan 0.000 0.510 143 T N 1.174 115.763 114.554 0.059 0.000 2.965 143 T HA 0.418 4.916 4.350 0.247 0.000 0.306 143 T C -1.065 173.653 174.700 0.030 0.000 0.991 143 T CA -0.450 61.684 62.100 0.056 0.000 1.001 143 T CB 1.217 70.119 68.868 0.056 0.000 0.984 143 T HN 0.729 nan 8.240 nan 0.000 0.446 144 E N 3.112 123.344 120.200 0.054 0.000 2.289 144 E HA 0.214 4.712 4.350 0.247 0.000 0.278 144 E C -0.408 176.128 176.600 -0.107 0.000 1.032 144 E CA -0.787 55.613 56.400 0.001 0.000 0.854 144 E CB 0.462 30.219 29.700 0.095 0.000 1.046 144 E HN 0.173 nan 8.360 nan 0.000 0.409 145 K N 5.278 125.614 120.400 -0.107 0.000 2.264 145 K HA 0.297 4.765 4.320 0.247 0.000 0.277 145 K C -0.385 176.069 176.600 -0.244 0.000 1.067 145 K CA -0.439 55.713 56.287 -0.224 0.000 0.900 145 K CB 1.011 33.460 32.500 -0.085 0.000 1.124 145 K HN 0.577 nan 8.250 nan 0.000 0.469 146 M N 4.412 123.684 119.600 -0.547 0.000 2.129 146 M HA 0.341 4.969 4.480 0.247 0.000 0.348 146 M C -0.532 175.527 176.300 -0.401 0.000 1.116 146 M CA -0.720 54.291 55.300 -0.480 0.000 1.022 146 M CB 0.384 32.456 32.600 -0.879 0.000 1.599 146 M HN 0.586 nan 8.290 nan 0.000 0.449 147 Y N -0.052 120.063 120.300 -0.308 0.000 2.638 147 Y HA 0.711 5.407 4.550 0.243 0.000 0.335 147 Y C -1.265 174.603 175.900 -0.053 0.000 1.155 147 Y CA -1.499 56.525 58.100 -0.127 0.000 1.046 147 Y CB 0.716 39.202 38.460 0.043 0.000 1.303 147 Y HN 0.188 nan 8.280 nan 0.000 0.460 148 V N 3.454 123.376 119.914 0.014 0.000 2.432 148 V HA 0.424 4.692 4.120 0.247 0.000 0.271 148 V C -0.116 175.955 176.094 -0.039 0.000 1.046 148 V CA -0.284 61.968 62.300 -0.079 0.000 0.945 148 V CB 0.716 32.530 31.823 -0.015 0.000 0.992 148 V HN 0.773 nan 8.190 nan 0.000 0.471 149 R N 4.150 124.553 120.500 -0.163 0.000 2.476 149 R HA 0.317 4.805 4.340 0.247 0.000 0.305 149 R C -0.569 175.699 176.300 -0.054 0.000 0.965 149 R CA -0.496 55.561 56.100 -0.072 0.000 0.867 149 R CB 0.964 31.168 30.300 -0.159 0.000 1.176 149 R HN 0.807 nan 8.270 nan 0.000 0.447 150 D N 3.696 124.092 120.400 -0.007 0.000 2.701 150 D HA -0.198 4.590 4.640 0.247 0.000 0.235 150 D C 0.679 176.967 176.300 -0.021 0.000 1.155 150 D CA 1.848 55.842 54.000 -0.010 0.000 0.649 150 D CB -0.942 39.850 40.800 -0.012 0.000 1.050 150 D HN 1.105 nan 8.370 nan 0.000 0.425 151 G N -2.113 106.673 108.800 -0.023 0.000 2.162 151 G HA2 -0.294 3.814 3.960 0.247 0.000 0.260 151 G HA3 -0.294 3.814 3.960 0.247 0.000 0.260 151 G C 0.290 175.159 174.900 -0.052 0.000 0.976 151 G CA 0.391 45.475 45.100 -0.027 0.000 0.655 151 G HN 0.613 nan 8.290 nan 0.000 0.533 152 V N 1.017 120.882 119.914 -0.082 0.000 2.540 152 V HA 0.638 4.906 4.120 0.247 0.000 0.302 152 V C 0.429 176.411 176.094 -0.188 0.000 1.035 152 V CA -0.994 61.239 62.300 -0.111 0.000 0.873 152 V CB 1.798 33.579 31.823 -0.069 0.000 0.992 152 V HN 0.454 nan 8.190 nan 0.000 0.428 153 L N 5.134 126.195 121.223 -0.270 0.000 2.534 153 L HA 0.370 4.858 4.340 0.247 0.000 0.271 153 L C 0.234 177.043 176.870 -0.103 0.000 1.178 153 L CA 1.481 56.145 54.840 -0.293 0.000 0.907 153 L CB 0.314 42.018 42.059 -0.592 0.000 1.164 153 L HN 0.843 nan 8.230 nan 0.000 0.482 154 T N 3.964 118.377 114.554 -0.235 0.000 2.876 154 T HA 0.752 5.250 4.350 0.247 0.000 0.289 154 T C -0.139 174.437 174.700 -0.206 0.000 1.014 154 T CA -0.308 61.625 62.100 -0.279 0.000 0.986 154 T CB 1.684 70.219 68.868 -0.555 0.000 1.021 154 T HN 0.827 nan 8.240 nan 0.000 0.458 155 G N 1.556 110.334 108.800 -0.035 0.000 2.626 155 G HA2 0.596 4.704 3.960 0.247 0.000 0.304 155 G HA3 0.596 4.704 3.960 0.247 0.000 0.304 155 G C -1.478 173.410 174.900 -0.021 0.000 1.385 155 G CA -0.606 44.514 45.100 0.033 0.000 0.957 155 G HN 0.535 nan 8.290 nan 0.000 0.504 156 D N 1.335 121.760 120.400 0.040 0.000 2.256 156 D HA 0.574 5.362 4.640 0.247 0.000 0.246 156 D C -0.043 176.240 176.300 -0.028 0.000 1.042 156 D CA 0.030 54.042 54.000 0.020 0.000 0.841 156 D CB 2.347 43.215 40.800 0.114 0.000 1.223 156 D HN 0.315 nan 8.370 nan 0.000 0.470 157 I N 0.476 121.000 120.570 -0.078 0.000 2.499 157 I HA 0.198 4.516 4.170 0.247 0.000 0.288 157 I C -0.095 175.965 176.117 -0.095 0.000 1.048 157 I CA -0.794 60.449 61.300 -0.095 0.000 1.062 157 I CB 2.223 40.125 38.000 -0.163 0.000 1.238 157 I HN -0.024 nan 8.210 nan 0.000 0.426 158 T N 7.266 121.785 114.554 -0.059 0.000 2.738 158 T HA 0.459 4.957 4.350 0.247 0.000 0.294 158 T C 0.011 174.691 174.700 -0.033 0.000 0.914 158 T CA -0.054 62.019 62.100 -0.044 0.000 1.052 158 T CB -0.079 68.777 68.868 -0.021 0.000 0.897 158 T HN 0.376 nan 8.240 nan 0.000 0.522 159 M N 2.529 122.110 119.600 -0.032 0.000 2.578 159 M HA 0.741 5.369 4.480 0.247 0.000 0.321 159 M C -0.237 176.198 176.300 0.226 0.000 1.182 159 M CA -0.980 54.353 55.300 0.054 0.000 0.965 159 M CB 2.080 34.610 32.600 -0.116 0.000 1.694 159 M HN 0.543 nan 8.290 nan 0.000 0.461 160 A N 2.661 125.713 122.820 0.385 0.000 2.408 160 A HA 0.747 5.215 4.320 0.247 0.000 0.295 160 A C -1.384 176.461 177.584 0.435 0.000 1.040 160 A CA -0.643 51.611 52.037 0.362 0.000 0.707 160 A CB 1.085 20.208 19.000 0.205 0.000 1.235 160 A HN 0.837 nan 8.150 nan 0.000 0.418 161 L N 2.482 123.834 121.223 0.214 0.000 2.276 161 L HA 0.380 4.868 4.340 0.247 0.000 0.286 161 L C -0.150 176.767 176.870 0.078 0.000 1.061 161 L CA -0.783 54.029 54.840 -0.046 0.000 0.807 161 L CB 1.412 43.300 42.059 -0.285 0.000 1.177 161 L HN 0.749 nan 8.230 nan 0.000 0.429 162 L N 5.101 126.320 121.223 -0.006 0.000 2.410 162 L HA 0.314 4.802 4.340 0.247 0.000 0.273 162 L C -0.478 176.282 176.870 -0.183 0.000 1.152 162 L CA 0.582 55.288 54.840 -0.223 0.000 0.855 162 L CB 0.344 42.325 42.059 -0.129 0.000 1.129 162 L HN 0.397 nan 8.230 nan 0.000 0.463 163 L N 3.701 124.795 121.223 -0.214 0.000 2.332 163 L HA 0.473 4.961 4.340 0.247 0.000 0.269 163 L C 0.261 177.054 176.870 -0.128 0.000 1.016 163 L CA -1.048 53.702 54.840 -0.151 0.000 0.809 163 L CB 1.173 43.154 42.059 -0.130 0.000 1.280 163 L HN 0.566 nan 8.230 nan 0.000 0.447 164 E N 0.732 120.870 120.200 -0.104 0.000 2.415 164 E HA 0.188 4.686 4.350 0.247 0.000 0.263 164 E C 0.669 177.227 176.600 -0.070 0.000 0.995 164 E CA 0.859 57.213 56.400 -0.076 0.000 0.915 164 E CB 0.377 30.037 29.700 -0.067 0.000 0.951 164 E HN 0.870 nan 8.360 nan 0.000 0.449 165 G N 3.654 112.421 108.800 -0.054 0.000 2.159 165 G HA2 -0.330 3.778 3.960 0.247 0.000 0.227 165 G HA3 -0.330 3.778 3.960 0.247 0.000 0.227 165 G C 0.636 175.511 174.900 -0.043 0.000 0.986 165 G CA 0.015 45.090 45.100 -0.042 0.000 0.651 165 G HN 0.623 nan 8.290 nan 0.000 0.523 166 N N -1.694 116.965 118.700 -0.068 0.000 2.863 166 N HA -0.146 4.742 4.740 0.247 0.000 0.245 166 N C 0.709 176.157 175.510 -0.103 0.000 1.001 166 N CA 2.275 55.278 53.050 -0.078 0.000 0.901 166 N CB -1.355 37.120 38.487 -0.019 0.000 1.124 166 N HN 2.028 nan 8.380 nan 0.000 0.582 167 A N -0.656 122.103 122.820 -0.101 0.000 2.272 167 A HA 0.620 5.088 4.320 0.247 0.000 0.275 167 A C -0.093 177.386 177.584 -0.175 0.000 1.096 167 A CA -0.013 51.995 52.037 -0.049 0.000 0.822 167 A CB 0.392 19.393 19.000 0.001 0.000 1.088 167 A HN 0.456 nan 8.150 nan 0.000 0.495 168 H N -1.713 117.407 119.070 0.082 0.000 2.621 168 H HA 0.536 5.217 4.556 0.208 0.000 0.360 168 H C -1.697 173.749 175.328 0.196 0.000 1.163 168 H CA 0.060 56.179 56.048 0.118 0.000 1.194 168 H CB 1.644 31.467 29.762 0.101 0.000 1.649 168 H HN 0.599 nan 8.280 nan 0.000 0.532 169 Y N 2.388 122.793 120.300 0.174 0.000 2.332 169 Y HA 0.372 5.066 4.550 0.239 0.000 0.326 169 Y C -0.926 175.106 175.900 0.219 0.000 0.978 169 Y CA -1.055 57.138 58.100 0.154 0.000 1.205 169 Y CB 0.562 39.075 38.460 0.088 0.000 1.131 169 Y HN 0.509 nan 8.280 nan 0.000 0.462 170 R N 4.176 124.667 120.500 -0.015 0.000 2.441 170 R HA 0.474 4.962 4.340 0.247 0.000 0.284 170 R C -1.050 175.138 176.300 -0.187 0.000 1.070 170 R CA -0.247 55.829 56.100 -0.040 0.000 1.047 170 R CB 1.120 31.423 30.300 0.006 0.000 1.016 170 R HN 0.776 nan 8.270 nan 0.000 0.477 171 C N 2.815 122.037 119.300 -0.130 0.000 2.551 171 C HA 0.363 4.971 4.460 0.247 0.000 0.332 171 C C -1.329 173.518 174.990 -0.238 0.000 1.139 171 C CA -0.729 58.084 59.018 -0.341 0.000 1.328 171 C CB 1.205 28.647 27.740 -0.497 0.000 1.903 171 C HN 0.693 nan 8.230 nan 0.000 0.459 172 D N 3.073 123.320 120.400 -0.255 0.000 2.198 172 D HA 0.463 5.251 4.640 0.247 0.000 0.245 172 D C -0.463 175.706 176.300 -0.218 0.000 1.079 172 D CA 0.495 54.384 54.000 -0.185 0.000 0.854 172 D CB 2.042 42.767 40.800 -0.125 0.000 1.148 172 D HN 0.579 nan 8.370 nan 0.000 0.456 173 S N 2.341 117.922 115.700 -0.199 0.000 2.482 173 S HA 0.595 5.213 4.470 0.247 0.000 0.303 173 S C -0.615 173.889 174.600 -0.159 0.000 1.091 173 S CA -0.881 57.192 58.200 -0.210 0.000 1.057 173 S CB 1.040 64.076 63.200 -0.274 0.000 1.031 173 S HN 0.438 nan 8.310 nan 0.000 0.485 174 R N 2.860 123.268 120.500 -0.152 0.000 2.502 174 R HA 0.547 5.035 4.340 0.247 0.000 0.300 174 R C -1.411 174.777 176.300 -0.187 0.000 0.984 174 R CA -0.320 55.699 56.100 -0.136 0.000 0.882 174 R CB 1.442 31.687 30.300 -0.091 0.000 1.180 174 R HN 0.644 nan 8.270 nan 0.000 0.444 175 T N 2.891 117.290 114.554 -0.259 0.000 2.829 175 T HA 0.355 4.853 4.350 0.247 0.000 0.280 175 T C -0.506 173.907 174.700 -0.478 0.000 0.999 175 T CA -0.668 61.177 62.100 -0.426 0.000 0.983 175 T CB 1.674 70.120 68.868 -0.704 0.000 0.968 175 T HN 0.659 nan 8.240 nan 0.000 0.446 176 T N 0.618 114.942 114.554 -0.383 0.000 2.823 176 T HA 0.672 5.170 4.350 0.247 0.000 0.279 176 T C -1.185 173.382 174.700 -0.221 0.000 0.998 176 T CA -0.762 61.182 62.100 -0.260 0.000 0.994 176 T CB 0.529 69.334 68.868 -0.106 0.000 0.960 176 T HN 0.457 nan 8.240 nan 0.000 0.448 177 Y N 1.111 121.495 120.300 0.140 0.000 2.341 177 Y HA 0.573 5.268 4.550 0.242 0.000 0.338 177 Y C 0.415 176.461 175.900 0.244 0.000 0.965 177 Y CA -1.057 57.234 58.100 0.318 0.000 1.108 177 Y CB 2.078 40.753 38.460 0.358 0.000 1.180 177 Y HN 0.535 nan 8.280 nan 0.000 0.458 178 K N 2.441 123.147 120.400 0.508 0.000 2.579 178 K HA 0.707 5.175 4.320 0.247 0.000 0.250 178 K C -0.733 176.088 176.600 0.367 0.000 0.952 178 K CA -0.800 55.705 56.287 0.364 0.000 0.857 178 K CB 2.000 34.619 32.500 0.198 0.000 1.123 178 K HN 0.765 nan 8.250 nan 0.000 0.433 179 A N 2.666 125.667 122.820 0.302 0.000 2.498 179 A HA 0.065 4.533 4.320 0.247 0.000 0.239 179 A C 0.754 178.356 177.584 0.030 0.000 1.068 179 A CA 0.139 52.195 52.037 0.032 0.000 0.766 179 A CB 0.318 19.150 19.000 -0.280 0.000 1.003 179 A HN 0.843 nan 8.150 nan 0.000 0.497 180 K N 0.351 120.740 120.400 -0.019 0.000 2.155 180 K HA -0.060 4.408 4.320 0.247 0.000 0.203 180 K C 0.709 177.286 176.600 -0.038 0.000 1.052 180 K CA 1.557 57.829 56.287 -0.024 0.000 0.948 180 K CB 0.073 32.547 32.500 -0.043 0.000 0.728 180 K HN 0.938 nan 8.250 nan 0.000 0.448 181 E N 1.317 121.478 120.200 -0.065 0.000 2.249 181 E HA 0.199 4.697 4.350 0.247 0.000 0.263 181 E C -0.977 175.586 176.600 -0.062 0.000 0.950 181 E CA -1.217 55.145 56.400 -0.064 0.000 0.827 181 E CB 0.966 30.617 29.700 -0.082 0.000 1.220 181 E HN -0.133 nan 8.360 nan 0.000 0.411 182 K N -0.082 120.287 120.400 -0.052 0.000 2.180 182 K HA 0.453 4.921 4.320 0.247 0.000 0.251 182 K C 0.826 177.393 176.600 -0.055 0.000 1.014 182 K CA 0.191 56.453 56.287 -0.042 0.000 0.913 182 K CB 0.428 32.907 32.500 -0.035 0.000 1.008 182 K HN 0.882 nan 8.250 nan 0.000 0.490 183 G N -0.723 108.051 108.800 -0.044 0.000 2.176 183 G HA2 -0.225 3.883 3.960 0.247 0.000 0.253 183 G HA3 -0.225 3.883 3.960 0.247 0.000 0.253 183 G C -0.295 174.564 174.900 -0.069 0.000 0.979 183 G CA -0.016 45.052 45.100 -0.054 0.000 0.641 183 G HN 0.525 nan 8.290 nan 0.000 0.530 184 V N 1.692 121.559 119.914 -0.078 0.000 2.427 184 V HA 0.320 4.588 4.120 0.247 0.000 0.268 184 V C 1.062 177.140 176.094 -0.027 0.000 1.046 184 V CA -0.114 62.105 62.300 -0.134 0.000 0.970 184 V CB 1.322 32.923 31.823 -0.370 0.000 1.001 184 V HN 0.452 nan 8.190 nan 0.000 0.476 185 K N 4.933 125.307 120.400 -0.043 0.000 2.401 185 K HA 0.281 4.749 4.320 0.247 0.000 0.278 185 K C -0.575 176.092 176.600 0.112 0.000 1.018 185 K CA -0.373 55.923 56.287 0.014 0.000 0.981 185 K CB 0.403 32.894 32.500 -0.015 0.000 0.933 185 K HN 0.586 nan 8.250 nan 0.000 0.477 186 L N 6.982 128.252 121.223 0.079 0.000 2.326 186 L HA 0.356 4.844 4.340 0.247 0.000 0.278 186 L C -1.703 175.174 176.870 0.011 0.000 1.092 186 L CA -2.050 52.804 54.840 0.024 0.000 0.810 186 L CB 1.073 43.114 42.059 -0.032 0.000 1.153 186 L HN 0.698 nan 8.230 nan 0.000 0.439 187 P HA 0.198 nan 4.420 nan 0.000 0.279 187 P C -0.168 177.186 177.300 0.090 0.000 1.252 187 P CA -0.372 62.749 63.100 0.035 0.000 0.811 187 P CB 0.946 32.672 31.700 0.044 0.000 1.035 188 G N 0.074 108.947 108.800 0.123 0.000 2.616 188 G HA2 0.144 4.252 3.960 0.247 0.000 0.268 188 G HA3 0.144 4.252 3.960 0.247 0.000 0.268 188 G C -0.919 174.143 174.900 0.270 0.000 1.213 188 G CA -0.526 44.677 45.100 0.172 0.000 0.926 188 G HN 0.468 nan 8.290 nan 0.000 0.523 189 Y N 2.358 122.739 120.300 0.135 0.000 2.881 189 Y HA 0.121 4.819 4.550 0.247 0.000 0.335 189 Y C 1.166 177.158 175.900 0.153 0.000 1.263 189 Y CA 1.038 59.207 58.100 0.115 0.000 1.572 189 Y CB 0.014 38.505 38.460 0.053 0.000 1.237 189 Y HN 0.698 nan 8.280 nan 0.000 0.568 190 H N 3.852 122.796 119.070 -0.210 0.000 2.966 190 H HA 0.597 5.301 4.556 0.246 0.000 0.330 190 H C -2.087 173.041 175.328 -0.332 0.000 1.292 190 H CA -1.309 54.636 56.048 -0.171 0.000 1.127 190 H CB 0.837 30.529 29.762 -0.117 0.000 1.863 190 H HN 0.528 nan 8.280 nan 0.000 0.543 191 L N 0.642 121.669 121.223 -0.326 0.000 2.342 191 L HA 0.538 5.026 4.340 0.247 0.000 0.271 191 L C -0.375 176.238 176.870 -0.427 0.000 1.008 191 L CA -0.943 53.619 54.840 -0.462 0.000 0.818 191 L CB 2.150 43.858 42.059 -0.584 0.000 1.296 191 L HN 0.480 nan 8.230 nan 0.000 0.427 192 V N 1.101 120.837 119.914 -0.298 0.000 2.447 192 V HA 0.345 4.612 4.120 0.247 0.000 0.292 192 V C -0.971 174.957 176.094 -0.276 0.000 1.021 192 V CA -0.869 61.254 62.300 -0.294 0.000 0.850 192 V CB 1.471 33.100 31.823 -0.322 0.000 1.005 192 V HN 0.603 nan 8.190 nan 0.000 0.426 193 D N 3.562 123.862 120.400 -0.167 0.000 2.389 193 D HA 0.339 5.127 4.640 0.247 0.000 0.247 193 D C -0.089 175.992 176.300 -0.365 0.000 1.128 193 D CA 0.372 54.289 54.000 -0.138 0.000 0.884 193 D CB 0.520 41.273 40.800 -0.078 0.000 1.194 193 D HN 0.496 nan 8.370 nan 0.000 0.441 194 H N 0.233 119.253 119.070 -0.083 0.000 2.690 194 H HA 0.472 5.166 4.556 0.231 0.000 0.368 194 H C -0.818 174.482 175.328 -0.047 0.000 1.150 194 H CA -0.652 55.339 56.048 -0.095 0.000 1.174 194 H CB 2.162 31.856 29.762 -0.114 0.000 1.684 194 H HN 0.326 nan 8.280 nan 0.000 0.538 195 C N 4.683 124.048 119.300 0.108 0.000 2.551 195 C HA 0.603 5.211 4.460 0.247 0.000 0.332 195 C C -0.601 174.472 174.990 0.138 0.000 1.139 195 C CA -0.478 58.621 59.018 0.136 0.000 1.328 195 C CB -0.369 27.465 27.740 0.157 0.000 1.903 195 C HN 0.800 nan 8.230 nan 0.000 0.459 196 I N 4.657 125.325 120.570 0.163 0.000 2.608 196 I HA 0.651 4.969 4.170 0.247 0.000 0.295 196 I C -0.794 175.474 176.117 0.252 0.000 1.049 196 I CA 0.030 61.432 61.300 0.170 0.000 1.063 196 I CB 1.560 39.627 38.000 0.112 0.000 1.248 196 I HN 0.839 nan 8.210 nan 0.000 0.424 197 E N 7.122 127.480 120.200 0.263 0.000 2.304 197 E HA 0.381 4.879 4.350 0.247 0.000 0.277 197 E C -1.542 175.200 176.600 0.237 0.000 0.898 197 E CA -0.683 55.872 56.400 0.257 0.000 0.764 197 E CB 1.940 31.796 29.700 0.261 0.000 1.216 197 E HN 0.563 nan 8.360 nan 0.000 0.419 198 I N 6.413 127.109 120.570 0.210 0.000 2.347 198 I HA 0.036 4.354 4.170 0.247 0.000 0.294 198 I C 1.292 177.495 176.117 0.143 0.000 1.090 198 I CA 0.030 61.440 61.300 0.182 0.000 1.314 198 I CB 0.557 38.675 38.000 0.197 0.000 1.423 198 I HN 0.647 nan 8.210 nan 0.000 0.503 199 L N 4.902 126.189 121.223 0.106 0.000 2.072 199 L HA -0.041 4.447 4.340 0.247 0.000 0.205 199 L C 0.942 177.817 176.870 0.008 0.000 1.079 199 L CA 0.829 55.696 54.840 0.045 0.000 0.752 199 L CB -0.340 41.727 42.059 0.014 0.000 0.906 199 L HN 0.758 nan 8.230 nan 0.000 0.436 200 S N -1.495 114.204 115.700 -0.002 0.000 2.596 200 S HA 0.602 5.220 4.470 0.247 0.000 0.270 200 S C -1.074 173.474 174.600 -0.087 0.000 1.155 200 S CA -0.915 57.230 58.200 -0.092 0.000 0.827 200 S CB 2.049 65.174 63.200 -0.126 0.000 1.130 200 S HN 0.396 nan 8.310 nan 0.000 0.467 201 H N -1.557 117.351 119.070 -0.270 0.000 3.042 201 H HA 0.708 5.411 4.556 0.246 0.000 0.346 201 H C -1.453 173.642 175.328 -0.388 0.000 1.294 201 H CA -0.851 54.947 56.048 -0.417 0.000 1.141 201 H CB 0.319 29.613 29.762 -0.781 0.000 1.872 201 H HN 0.647 nan 8.280 nan 0.000 0.541 202 D N 0.348 120.585 120.400 -0.271 0.000 2.411 202 D HA 0.072 4.860 4.640 0.247 0.000 0.251 202 D C 1.197 177.386 176.300 -0.186 0.000 1.201 202 D CA -0.798 53.065 54.000 -0.229 0.000 0.996 202 D CB 1.078 41.790 40.800 -0.147 0.000 1.101 202 D HN 0.742 nan 8.370 nan 0.000 0.504 203 K N -0.717 119.603 120.400 -0.132 0.000 2.044 203 K HA -0.195 4.273 4.320 0.247 0.000 0.210 203 K C 0.469 177.054 176.600 -0.025 0.000 1.049 203 K CA 1.601 57.845 56.287 -0.071 0.000 0.927 203 K CB -0.054 32.415 32.500 -0.052 0.000 0.713 203 K HN 0.342 nan 8.250 nan 0.000 0.443 204 D N -0.848 119.537 120.400 -0.027 0.000 2.339 204 D HA 0.010 4.798 4.640 0.247 0.000 0.217 204 D C -0.470 175.888 176.300 0.097 0.000 1.050 204 D CA 0.124 54.142 54.000 0.031 0.000 0.856 204 D CB 0.149 40.949 40.800 -0.001 0.000 0.922 204 D HN 0.232 nan 8.370 nan 0.000 0.518 205 Y N -0.041 120.176 120.300 -0.138 0.000 4.079 205 Y HA -0.288 4.408 4.550 0.243 0.000 0.223 205 Y C 1.363 177.108 175.900 -0.257 0.000 1.155 205 Y CA 0.114 58.034 58.100 -0.299 0.000 1.805 205 Y CB -2.334 35.875 38.460 -0.418 0.000 1.571 205 Y HN 0.120 nan 8.280 nan 0.000 0.654 206 N N 0.530 119.200 118.700 -0.049 0.000 2.331 206 N HA -0.028 4.860 4.740 0.247 0.000 0.180 206 N C 0.290 175.773 175.510 -0.044 0.000 1.019 206 N CA 1.170 54.209 53.050 -0.018 0.000 0.881 206 N CB 0.155 38.638 38.487 -0.008 0.000 0.972 206 N HN 0.471 nan 8.380 nan 0.000 0.435 207 K N 0.551 120.885 120.400 -0.110 0.000 2.471 207 K HA 0.530 4.997 4.320 0.247 0.000 0.252 207 K C -1.297 175.192 176.600 -0.185 0.000 0.938 207 K CA -0.442 55.779 56.287 -0.109 0.000 0.796 207 K CB 3.152 35.605 32.500 -0.078 0.000 1.161 207 K HN -0.306 nan 8.250 nan 0.000 0.425 208 V N 2.523 122.333 119.914 -0.174 0.000 2.808 208 V HA 0.329 4.597 4.120 0.247 0.000 0.308 208 V C -0.899 175.160 176.094 -0.059 0.000 1.099 208 V CA -0.955 61.228 62.300 -0.195 0.000 0.920 208 V CB 2.179 33.718 31.823 -0.474 0.000 1.014 208 V HN 0.635 nan 8.190 nan 0.000 0.425 209 K N 3.689 124.075 120.400 -0.023 0.000 2.293 209 K HA 0.664 5.132 4.320 0.247 0.000 0.267 209 K C -1.504 175.143 176.600 0.078 0.000 1.010 209 K CA -0.567 55.735 56.287 0.025 0.000 0.875 209 K CB 1.365 33.869 32.500 0.006 0.000 1.106 209 K HN 0.498 nan 8.250 nan 0.000 0.450 210 L N 5.027 126.316 121.223 0.111 0.000 2.334 210 L HA 0.488 4.976 4.340 0.247 0.000 0.273 210 L C -1.557 175.428 176.870 0.191 0.000 1.013 210 L CA -0.609 54.327 54.840 0.159 0.000 0.816 210 L CB 1.272 43.431 42.059 0.167 0.000 1.278 210 L HN 0.648 nan 8.230 nan 0.000 0.431 211 Y N 3.243 123.580 120.300 0.062 0.000 2.457 211 Y HA 0.596 5.286 4.550 0.234 0.000 0.343 211 Y C -1.117 174.824 175.900 0.067 0.000 0.994 211 Y CA -0.548 57.577 58.100 0.041 0.000 1.031 211 Y CB 1.481 39.963 38.460 0.036 0.000 1.246 211 Y HN 0.698 nan 8.280 nan 0.000 0.449 212 E N 4.529 124.331 120.200 -0.664 0.000 2.340 212 E HA 0.250 4.748 4.350 0.247 0.000 0.273 212 E C -2.038 174.214 176.600 -0.580 0.000 0.891 212 E CA -0.793 55.336 56.400 -0.452 0.000 0.757 212 E CB 1.881 31.480 29.700 -0.169 0.000 1.231 212 E HN 0.936 nan 8.360 nan 0.000 0.439 213 H N 1.366 120.226 119.070 -0.350 0.000 2.689 213 H HA 0.682 5.384 4.556 0.244 0.000 0.346 213 H C -1.874 173.403 175.328 -0.085 0.000 1.037 213 H CA -0.588 55.347 56.048 -0.189 0.000 1.234 213 H CB 1.640 31.370 29.762 -0.053 0.000 1.572 213 H HN 0.522 nan 8.280 nan 0.000 0.524 214 A N 4.679 127.403 122.820 -0.160 0.000 2.422 214 A HA 0.583 5.051 4.320 0.247 0.000 0.302 214 A C -1.521 175.873 177.584 -0.317 0.000 1.041 214 A CA -0.546 51.289 52.037 -0.336 0.000 0.708 214 A CB 1.776 20.594 19.000 -0.303 0.000 1.257 214 A HN 0.383 nan 8.150 nan 0.000 0.414 215 V N 1.547 121.244 119.914 -0.363 0.000 2.569 215 V HA 0.664 4.932 4.120 0.247 0.000 0.301 215 V C 0.456 176.422 176.094 -0.214 0.000 1.044 215 V CA -0.414 61.741 62.300 -0.241 0.000 0.874 215 V CB 1.436 33.143 31.823 -0.194 0.000 1.002 215 V HN 1.376 nan 8.190 nan 0.000 0.424 216 A N 4.193 126.800 122.820 -0.355 0.000 2.354 216 A HA 0.828 5.296 4.320 0.247 0.000 0.269 216 A C -0.233 177.258 177.584 -0.156 0.000 1.109 216 A CA 0.138 51.914 52.037 -0.436 0.000 0.800 216 A CB 0.136 18.425 19.000 -1.185 0.000 1.045 216 A HN 1.385 nan 8.150 nan 0.000 0.489 217 H N -2.205 116.770 119.070 -0.158 0.000 2.933 217 H HA 0.608 5.309 4.556 0.241 0.000 0.310 217 H C -0.109 175.242 175.328 0.039 0.000 1.351 217 H CA -0.165 55.854 56.048 -0.048 0.000 1.137 217 H CB 0.923 30.672 29.762 -0.022 0.000 1.853 217 H HN 0.185 nan 8.280 nan 0.000 0.539 218 S N -0.172 115.636 115.700 0.180 0.000 2.540 218 S HA 0.443 5.061 4.470 0.247 0.000 0.218 218 S C 0.922 175.620 174.600 0.164 0.000 0.977 218 S CA 0.173 58.472 58.200 0.166 0.000 0.918 218 S CB -0.171 63.201 63.200 0.286 0.000 0.806 218 S HN 1.140 nan 8.310 nan 0.000 0.496 219 G N 1.582 110.554 108.800 0.287 0.000 2.782 219 G HA2 -0.219 3.889 3.960 0.247 0.000 0.228 219 G HA3 -0.219 3.889 3.960 0.247 0.000 0.228 219 G C -0.498 174.511 174.900 0.181 0.000 1.372 219 G CA -0.854 44.411 45.100 0.275 0.000 0.862 219 G HN 0.339 nan 8.290 nan 0.000 0.547 220 L N 1.675 122.969 121.223 0.119 0.000 2.467 220 L HA 0.226 4.714 4.340 0.247 0.000 0.270 220 L C 0.256 177.160 176.870 0.056 0.000 1.205 220 L CA -0.731 54.150 54.840 0.069 0.000 0.828 220 L CB 0.509 42.596 42.059 0.046 0.000 1.101 220 L HN 0.670 nan 8.230 nan 0.000 0.479 221 P HA 0.042 nan 4.420 nan 0.000 0.225 221 P C -0.219 177.098 177.300 0.028 0.000 1.156 221 P CA 0.789 63.904 63.100 0.026 0.000 0.787 221 P CB 0.402 32.111 31.700 0.014 0.000 0.802 222 D N 0.000 120.425 120.400 0.041 0.000 6.856 222 D HA 0.000 4.788 4.640 0.247 0.000 0.175 222 D CA 0.000 54.031 54.000 0.051 0.000 0.868 222 D CB 0.000 40.813 40.800 0.022 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683