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 2vok_1_B DATA FIRST_RESID 8 DATA SEQUENCE HHHHHHMVHI TLDRNTANSW LIISKDRRQV RMGDTHQNVS DNKERFSNYP DATA SEQUENCE MVLGAQRFSS GKMYWEVDVT QKEAWDLGVC RDSVQRKGQF SLSPENGFWT DATA SEQUENCE IWLWQDSYEA GTSPQTTLHI QVPPCQIGIF VDYEAGVVSF YNITDHGSLI DATA SEQUENCE YTFSECVFAG PLRPFFNVGF NYSGGNAAPL KLCPL 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 174.754 175.328 -0.957 0.000 0.993 8 H CA 0.000 55.618 56.048 -0.717 0.000 1.023 8 H CB 0.000 29.103 29.762 -1.098 0.000 1.292 9 H N -0.520 118.146 119.070 -0.672 0.000 2.505 9 H HA 0.266 4.822 4.556 -0.001 0.000 0.260 9 H C -0.288 174.638 175.328 -0.670 0.000 1.168 9 H CA -0.031 55.666 56.048 -0.586 0.000 0.945 9 H CB -0.019 29.485 29.762 -0.431 0.000 1.800 9 H HN 0.603 nan 8.280 nan 0.000 0.586 10 H N -2.230 116.613 119.070 -0.378 0.000 2.755 10 H HA 0.098 4.654 4.556 -0.001 0.000 0.273 10 H C 1.103 176.121 175.328 -0.516 0.000 1.055 10 H CA 0.083 55.810 56.048 -0.535 0.000 1.191 10 H CB 0.554 29.695 29.762 -1.035 0.000 1.536 10 H HN 0.461 nan 8.280 nan 0.000 0.529 11 H N -0.311 118.537 119.070 -0.370 0.000 2.422 11 H HA -0.115 4.442 4.556 0.003 0.000 0.298 11 H C 1.283 176.600 175.328 -0.019 0.000 1.098 11 H CA 1.421 57.313 56.048 -0.260 0.000 1.315 11 H CB -0.010 29.548 29.762 -0.341 0.000 1.382 11 H HN 0.582 nan 8.280 nan 0.000 0.523 12 H N -0.856 118.208 119.070 -0.010 0.000 2.563 12 H HA -0.020 4.535 4.556 -0.003 0.000 0.272 12 H C 0.667 175.863 175.328 -0.221 0.000 1.005 12 H CA 0.118 56.092 56.048 -0.123 0.000 1.171 12 H CB 0.390 30.024 29.762 -0.213 0.000 1.351 12 H HN 0.524 nan 8.280 nan 0.000 0.602 13 H N -0.370 118.870 119.070 0.283 0.000 2.528 13 H HA 0.108 4.665 4.556 0.003 0.000 0.282 13 H C 0.251 175.779 175.328 0.334 0.000 1.097 13 H CA -0.204 56.017 56.048 0.287 0.000 1.121 13 H CB 0.092 30.055 29.762 0.335 0.000 1.590 13 H HN 0.317 nan 8.280 nan 0.000 0.553 14 M N 1.678 121.543 119.600 0.441 0.000 2.249 14 M HA 0.123 4.602 4.480 -0.000 0.000 0.340 14 M C -0.699 175.812 176.300 0.351 0.000 1.166 14 M CA 0.305 55.893 55.300 0.481 0.000 1.115 14 M CB 0.384 33.274 32.600 0.484 0.000 1.606 14 M HN -0.174 nan 8.290 nan 0.000 0.448 15 V N 3.840 123.958 119.914 0.339 0.000 2.864 15 V HA 0.286 4.405 4.120 -0.000 0.000 0.314 15 V C -0.394 175.866 176.094 0.277 0.000 1.073 15 V CA -0.861 61.613 62.300 0.291 0.000 0.956 15 V CB 1.830 33.818 31.823 0.275 0.000 1.023 15 V HN 0.730 nan 8.190 nan 0.000 0.435 16 H N 4.888 124.049 119.070 0.152 0.000 2.846 16 H HA 0.349 4.905 4.556 0.000 0.000 0.278 16 H C -1.053 174.313 175.328 0.063 0.000 1.117 16 H CA -0.462 55.649 56.048 0.105 0.000 1.406 16 H CB 0.707 30.518 29.762 0.082 0.000 1.445 16 H HN 0.301 nan 8.280 nan 0.000 0.469 17 I N 5.081 125.507 120.570 -0.240 0.000 2.428 17 I HA 0.110 4.279 4.170 -0.000 0.000 0.296 17 I C 0.941 176.876 176.117 -0.303 0.000 0.985 17 I CA -0.325 60.839 61.300 -0.227 0.000 1.260 17 I CB 1.505 39.329 38.000 -0.295 0.000 1.389 17 I HN 0.584 nan 8.210 nan 0.000 0.484 18 T N 3.701 118.149 114.554 -0.177 0.000 2.916 18 T HA 0.653 5.003 4.350 -0.000 0.000 0.292 18 T C -0.563 174.060 174.700 -0.128 0.000 1.055 18 T CA -0.848 61.161 62.100 -0.152 0.000 1.009 18 T CB 1.859 70.692 68.868 -0.059 0.000 1.118 18 T HN 0.100 nan 8.240 nan 0.000 0.497 19 L N 2.297 123.432 121.223 -0.146 0.000 2.326 19 L HA 0.457 4.796 4.340 -0.000 0.000 0.278 19 L C 0.265 177.101 176.870 -0.058 0.000 1.092 19 L CA -0.145 54.615 54.840 -0.133 0.000 0.810 19 L CB 0.841 42.779 42.059 -0.202 0.000 1.153 19 L HN 0.829 nan 8.230 nan 0.000 0.439 20 D N 2.976 123.368 120.400 -0.013 0.000 2.411 20 D HA 0.159 4.799 4.640 -0.000 0.000 0.225 20 D C 1.159 177.469 176.300 0.017 0.000 1.156 20 D CA -0.204 53.799 54.000 0.005 0.000 0.874 20 D CB 0.683 41.496 40.800 0.023 0.000 1.034 20 D HN 0.402 nan 8.370 nan 0.000 0.502 21 R N 2.614 123.115 120.500 0.002 0.000 2.117 21 R HA -0.150 4.190 4.340 -0.000 0.000 0.243 21 R C 1.197 177.512 176.300 0.025 0.000 1.143 21 R CA 1.049 57.154 56.100 0.008 0.000 0.968 21 R CB -0.003 30.298 30.300 0.000 0.000 0.863 21 R HN 0.395 nan 8.270 nan 0.000 0.444 22 N N -0.138 118.575 118.700 0.021 0.000 2.381 22 N HA -0.104 4.636 4.740 -0.000 0.000 0.182 22 N C 1.639 177.168 175.510 0.031 0.000 1.025 22 N CA 1.700 54.763 53.050 0.022 0.000 0.888 22 N CB -0.192 38.300 38.487 0.009 0.000 0.965 22 N HN 0.402 nan 8.380 nan 0.000 0.438 23 T N -2.943 111.643 114.554 0.053 0.000 3.081 23 T HA 0.346 4.696 4.350 -0.000 0.000 0.255 23 T C 0.767 175.584 174.700 0.195 0.000 1.113 23 T CA -0.180 61.971 62.100 0.085 0.000 1.082 23 T CB 0.019 68.971 68.868 0.140 0.000 0.939 23 T HN 0.110 nan 8.240 nan 0.000 0.506 24 A N 2.520 125.429 122.820 0.148 0.000 2.409 24 A HA 0.384 4.704 4.320 -0.000 0.000 0.262 24 A C 0.595 178.269 177.584 0.151 0.000 1.113 24 A CA -0.683 51.447 52.037 0.156 0.000 0.790 24 A CB -0.087 18.957 19.000 0.072 0.000 1.046 24 A HN 0.504 nan 8.150 nan 0.000 0.496 25 N N 1.762 120.567 118.700 0.175 0.000 2.225 25 N HA -0.118 4.622 4.740 -0.000 0.000 0.257 25 N C 1.387 176.952 175.510 0.092 0.000 1.252 25 N CA 0.918 54.047 53.050 0.132 0.000 0.833 25 N CB 0.631 39.159 38.487 0.068 0.000 1.068 25 N HN 0.745 nan 8.380 nan 0.000 0.468 26 S N 2.870 118.621 115.700 0.086 0.000 2.507 26 S HA -0.077 4.393 4.470 -0.000 0.000 0.235 26 S C 1.033 175.643 174.600 0.015 0.000 0.988 26 S CA 0.264 58.425 58.200 -0.065 0.000 0.944 26 S CB -0.245 62.792 63.200 -0.272 0.000 0.762 26 S HN 0.700 nan 8.310 nan 0.000 0.526 27 W N 1.771 122.991 121.300 -0.133 0.000 3.290 27 W HA 0.507 5.166 4.660 -0.001 0.000 0.287 27 W C 0.190 176.672 176.519 -0.061 0.000 1.288 27 W CA -1.353 55.949 57.345 -0.071 0.000 1.725 27 W CB -0.497 28.969 29.460 0.010 0.000 1.103 27 W HN 0.186 nan 8.180 nan 0.000 0.670 28 L N 1.367 122.665 121.223 0.125 0.000 2.380 28 L HA 0.220 4.560 4.340 -0.000 0.000 0.273 28 L C 0.176 177.053 176.870 0.012 0.000 1.138 28 L CA -0.231 54.639 54.840 0.050 0.000 0.832 28 L CB 0.667 42.737 42.059 0.018 0.000 1.124 28 L HN -0.303 nan 8.230 nan 0.000 0.454 29 I N 4.870 125.441 120.570 0.002 0.000 2.330 29 I HA 0.328 4.498 4.170 -0.000 0.000 0.286 29 I C -0.193 175.908 176.117 -0.027 0.000 1.025 29 I CA -0.128 61.164 61.300 -0.014 0.000 1.197 29 I CB 1.043 39.036 38.000 -0.011 0.000 1.358 29 I HN 0.426 nan 8.210 nan 0.000 0.467 30 I N 5.699 126.249 120.570 -0.033 0.000 2.354 30 I HA 0.208 4.378 4.170 -0.000 0.000 0.292 30 I C 0.793 176.887 176.117 -0.039 0.000 0.989 30 I CA -0.365 60.906 61.300 -0.048 0.000 1.188 30 I CB 1.796 39.764 38.000 -0.053 0.000 1.342 30 I HN 0.616 nan 8.210 nan 0.000 0.457 31 S N 5.261 120.935 115.700 -0.044 0.000 2.580 31 S HA 0.032 4.502 4.470 -0.000 0.000 0.266 31 S C 1.163 175.748 174.600 -0.025 0.000 1.354 31 S CA -0.360 57.821 58.200 -0.031 0.000 1.008 31 S CB 0.940 64.121 63.200 -0.031 0.000 0.898 31 S HN 0.786 nan 8.310 nan 0.000 0.555 32 K N 0.819 121.209 120.400 -0.015 0.000 2.063 32 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 32 K C 1.254 177.850 176.600 -0.007 0.000 1.048 32 K CA 2.005 58.286 56.287 -0.009 0.000 0.928 32 K CB -0.552 31.946 32.500 -0.004 0.000 0.713 32 K HN 0.883 nan 8.250 nan 0.000 0.442 33 D N -0.123 120.274 120.400 -0.005 0.000 2.363 33 D HA -0.105 4.535 4.640 -0.000 0.000 0.226 33 D C -0.158 176.137 176.300 -0.009 0.000 1.020 33 D CA 0.237 54.241 54.000 0.006 0.000 0.892 33 D CB -0.199 40.613 40.800 0.021 0.000 0.900 33 D HN 0.215 nan 8.370 nan 0.000 0.531 34 R N -0.701 119.778 120.500 -0.034 0.000 3.758 34 R HA -0.168 4.172 4.340 -0.000 0.000 0.299 34 R C 0.359 176.592 176.300 -0.110 0.000 1.182 34 R CA 0.588 56.648 56.100 -0.066 0.000 0.809 34 R CB -1.539 28.731 30.300 -0.051 0.000 1.249 34 R HN 0.262 nan 8.270 nan 0.000 0.497 35 R N 0.380 120.820 120.500 -0.100 0.000 2.437 35 R HA 0.166 4.506 4.340 -0.000 0.000 0.257 35 R C 0.258 176.474 176.300 -0.140 0.000 0.927 35 R CA 0.390 56.410 56.100 -0.132 0.000 1.078 35 R CB 0.701 30.952 30.300 -0.082 0.000 1.161 35 R HN 0.409 nan 8.270 nan 0.000 0.529 36 Q N 0.097 119.823 119.800 -0.123 0.000 2.421 36 Q HA 0.570 4.910 4.340 -0.000 0.000 0.280 36 Q C -1.480 174.447 176.000 -0.122 0.000 1.085 36 Q CA -0.765 54.969 55.803 -0.115 0.000 0.807 36 Q CB 3.493 32.192 28.738 -0.064 0.000 1.405 36 Q HN -0.128 nan 8.270 nan 0.000 0.419 37 V N 1.469 121.312 119.914 -0.118 0.000 2.932 37 V HA 0.764 4.884 4.120 -0.000 0.000 0.307 37 V C -1.801 174.258 176.094 -0.058 0.000 1.147 37 V CA -0.435 61.807 62.300 -0.097 0.000 0.951 37 V CB 2.195 33.932 31.823 -0.142 0.000 1.031 37 V HN 0.873 nan 8.190 nan 0.000 0.426 38 R N 4.472 124.952 120.500 -0.032 0.000 2.799 38 R HA 0.739 5.079 4.340 -0.000 0.000 0.270 38 R C -1.234 175.070 176.300 0.007 0.000 1.010 38 R CA -1.055 55.040 56.100 -0.009 0.000 0.916 38 R CB 1.760 32.061 30.300 0.001 0.000 1.228 38 R HN 0.625 nan 8.270 nan 0.000 0.469 39 M N 1.964 121.577 119.600 0.022 0.000 2.162 39 M HA 0.342 4.822 4.480 -0.000 0.000 0.356 39 M C -0.075 176.282 176.300 0.094 0.000 1.303 39 M CA -0.071 55.264 55.300 0.059 0.000 1.116 39 M CB 1.201 33.827 32.600 0.043 0.000 1.632 39 M HN 0.812 nan 8.290 nan 0.000 0.469 40 G N 2.599 111.476 108.800 0.128 0.000 2.543 40 G HA2 0.378 4.338 3.960 -0.000 0.000 0.290 40 G HA3 0.378 4.338 3.960 -0.000 0.000 0.290 40 G C -0.186 174.801 174.900 0.145 0.000 1.310 40 G CA -0.238 44.911 45.100 0.081 0.000 1.025 40 G HN 0.814 nan 8.290 nan 0.000 0.502 41 D N -2.409 117.985 120.400 -0.011 0.000 2.433 41 D HA 0.144 4.784 4.640 -0.000 0.000 0.211 41 D C 0.863 176.857 176.300 -0.510 0.000 1.114 41 D CA 0.377 54.362 54.000 -0.026 0.000 0.837 41 D CB 0.225 41.042 40.800 0.028 0.000 0.984 41 D HN 0.526 nan 8.370 nan 0.000 0.505 42 T N -4.225 109.854 114.554 -0.792 0.000 2.816 42 T HA 0.233 4.583 4.350 -0.000 0.000 0.299 42 T C -0.548 173.434 174.700 -1.197 0.000 1.230 42 T CA -0.898 60.528 62.100 -1.124 0.000 1.007 42 T CB 1.671 70.254 68.868 -0.474 0.000 1.289 42 T HN 0.092 nan 8.240 nan 0.000 0.508 43 H N 1.057 119.468 119.070 -1.098 0.000 2.948 43 H HA 0.092 4.648 4.556 -0.000 0.000 0.351 43 H C 0.153 175.337 175.328 -0.240 0.000 1.079 43 H CA 0.446 56.202 56.048 -0.487 0.000 1.407 43 H CB 0.905 30.584 29.762 -0.137 0.000 1.373 43 H HN 0.551 nan 8.280 nan 0.000 0.605 44 Q N 3.309 122.982 119.800 -0.211 0.000 2.201 44 Q HA 0.052 4.392 4.340 -0.000 0.000 0.236 44 Q C -0.094 175.935 176.000 0.049 0.000 0.857 44 Q CA -0.288 55.472 55.803 -0.070 0.000 1.025 44 Q CB -0.077 28.605 28.738 -0.093 0.000 1.124 44 Q HN 0.655 nan 8.270 nan 0.000 0.473 45 N N 0.201 119.067 118.700 0.277 0.000 2.740 45 N HA -0.138 4.602 4.740 -0.000 0.000 0.248 45 N C -0.293 175.319 175.510 0.170 0.000 1.062 45 N CA 0.937 54.117 53.050 0.217 0.000 0.704 45 N CB -1.634 36.906 38.487 0.089 0.000 0.968 45 N HN 0.224 nan 8.380 nan 0.000 0.547 46 V N -2.108 117.945 119.914 0.232 0.000 2.667 46 V HA 0.792 4.912 4.120 -0.000 0.000 0.308 46 V C 0.790 177.015 176.094 0.218 0.000 1.048 46 V CA -0.797 61.588 62.300 0.141 0.000 0.928 46 V CB 2.158 34.006 31.823 0.041 0.000 1.004 46 V HN 0.273 nan 8.190 nan 0.000 0.444 47 S N 1.502 117.279 115.700 0.129 0.000 2.610 47 S HA 0.403 4.873 4.470 -0.000 0.000 0.273 47 S C -0.269 174.398 174.600 0.112 0.000 1.274 47 S CA -0.495 57.774 58.200 0.115 0.000 1.023 47 S CB 1.206 64.446 63.200 0.067 0.000 0.962 47 S HN 0.945 nan 8.310 nan 0.000 0.523 48 D N 0.899 121.365 120.400 0.110 0.000 2.372 48 D HA 0.437 5.077 4.640 -0.000 0.000 0.243 48 D C -0.103 176.232 176.300 0.058 0.000 1.121 48 D CA 0.305 54.361 54.000 0.095 0.000 0.898 48 D CB 0.359 41.215 40.800 0.094 0.000 1.202 48 D HN 0.820 nan 8.370 nan 0.000 0.428 49 N N -0.577 118.150 118.700 0.045 0.000 3.020 49 N HA 0.215 4.955 4.740 -0.000 0.000 0.248 49 N C -0.279 175.236 175.510 0.009 0.000 1.480 49 N CA -0.775 52.289 53.050 0.023 0.000 0.874 49 N CB 0.835 39.332 38.487 0.016 0.000 1.433 49 N HN 0.105 nan 8.380 nan 0.000 0.530 50 K N -0.366 120.030 120.400 -0.007 0.000 2.288 50 K HA 0.022 4.342 4.320 -0.000 0.000 0.201 50 K C 0.493 177.059 176.600 -0.058 0.000 1.048 50 K CA 1.074 57.348 56.287 -0.022 0.000 0.956 50 K CB -0.029 32.457 32.500 -0.022 0.000 0.746 50 K HN 0.569 nan 8.250 nan 0.000 0.461 51 E N 0.548 120.710 120.200 -0.063 0.000 2.285 51 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 51 E C 0.558 177.054 176.600 -0.174 0.000 0.997 51 E CA 0.096 56.428 56.400 -0.113 0.000 0.845 51 E CB 0.184 29.843 29.700 -0.069 0.000 0.782 51 E HN 0.103 nan 8.360 nan 0.000 0.491 52 R N 0.820 121.269 120.500 -0.084 0.000 2.340 52 R HA 0.120 4.460 4.340 -0.000 0.000 0.300 52 R C -0.860 175.435 176.300 -0.008 0.000 1.069 52 R CA -0.274 55.815 56.100 -0.019 0.000 0.984 52 R CB 0.299 30.630 30.300 0.052 0.000 1.003 52 R HN -0.164 nan 8.270 nan 0.000 0.459 53 F N 2.793 122.836 119.950 0.156 0.000 2.543 53 F HA -0.019 4.507 4.527 -0.001 0.000 0.375 53 F C 1.691 177.581 175.800 0.151 0.000 1.075 53 F CA 0.498 58.628 58.000 0.217 0.000 1.225 53 F CB 1.305 40.471 39.000 0.276 0.000 1.099 53 F HN 0.706 nan 8.300 nan 0.000 0.561 54 S N 0.803 116.694 115.700 0.317 0.000 2.456 54 S HA -0.030 4.440 4.470 -0.000 0.000 0.224 54 S C 1.162 175.798 174.600 0.060 0.000 1.035 54 S CA 0.442 58.739 58.200 0.162 0.000 0.940 54 S CB -0.076 63.197 63.200 0.122 0.000 0.799 54 S HN 0.632 nan 8.310 nan 0.000 0.508 55 N N -0.037 118.661 118.700 -0.003 0.000 2.250 55 N HA 0.330 5.070 4.740 -0.000 0.000 0.190 55 N C -1.068 174.070 175.510 -0.621 0.000 1.116 55 N CA 0.125 52.946 53.050 -0.381 0.000 0.881 55 N CB 0.395 38.484 38.487 -0.664 0.000 1.006 55 N HN 0.491 nan 8.380 nan 0.000 0.491 56 Y N -1.431 118.858 120.300 -0.019 0.000 2.588 56 Y HA 0.425 4.974 4.550 -0.000 0.000 0.343 56 Y C -2.355 173.341 175.900 -0.341 0.000 1.065 56 Y CA -2.575 55.377 58.100 -0.246 0.000 1.038 56 Y CB 1.491 39.767 38.460 -0.306 0.000 1.297 56 Y HN -0.214 nan 8.280 nan 0.000 0.467 57 P HA 0.141 nan 4.420 nan 0.000 0.238 57 P C -0.745 176.427 177.300 -0.214 0.000 1.714 57 P CA 0.559 63.453 63.100 -0.343 0.000 0.908 57 P CB -0.311 31.081 31.700 -0.513 0.000 1.893 58 M N -0.043 119.448 119.600 -0.181 0.000 2.409 58 M HA 0.539 5.019 4.480 -0.000 0.000 0.329 58 M C -0.088 176.179 176.300 -0.055 0.000 1.180 58 M CA -0.717 54.382 55.300 -0.334 0.000 1.053 58 M CB 2.218 34.315 32.600 -0.838 0.000 1.586 58 M HN -0.163 nan 8.290 nan 0.000 0.461 59 V N 3.064 122.961 119.914 -0.028 0.000 3.077 59 V HA 0.576 4.695 4.120 -0.000 0.000 0.299 59 V C -1.814 174.466 176.094 0.310 0.000 1.276 59 V CA -0.716 61.708 62.300 0.207 0.000 0.993 59 V CB 2.464 34.334 31.823 0.078 0.000 1.076 59 V HN 0.771 nan 8.190 nan 0.000 0.434 60 L N 4.220 125.668 121.223 0.376 0.000 2.334 60 L HA 0.747 5.086 4.340 -0.000 0.000 0.272 60 L C 1.035 178.079 176.870 0.290 0.000 1.020 60 L CA -0.368 54.702 54.840 0.383 0.000 0.812 60 L CB 1.662 43.920 42.059 0.332 0.000 1.264 60 L HN 0.814 nan 8.230 nan 0.000 0.439 61 G N 0.160 109.156 108.800 0.327 0.000 2.554 61 G HA2 0.293 4.253 3.960 -0.000 0.000 0.238 61 G HA3 0.293 4.253 3.960 -0.000 0.000 0.238 61 G C 0.819 175.726 174.900 0.012 0.000 1.259 61 G CA 0.239 45.418 45.100 0.133 0.000 0.843 61 G HN 0.870 nan 8.290 nan 0.000 0.582 62 A N 1.144 123.938 122.820 -0.044 0.000 2.014 62 A HA 0.087 4.407 4.320 -0.000 0.000 0.218 62 A C 1.497 178.995 177.584 -0.143 0.000 1.163 62 A CA 0.879 52.875 52.037 -0.068 0.000 0.652 62 A CB -0.182 18.783 19.000 -0.057 0.000 0.808 62 A HN 0.608 nan 8.150 nan 0.000 0.449 63 Q N -0.145 119.525 119.800 -0.217 0.000 2.373 63 Q HA 0.506 4.846 4.340 -0.000 0.000 0.255 63 Q C -0.424 175.208 176.000 -0.612 0.000 0.980 63 Q CA 0.560 56.095 55.803 -0.446 0.000 0.882 63 Q CB 0.534 28.975 28.738 -0.494 0.000 1.249 63 Q HN 0.318 nan 8.270 nan 0.000 0.438 64 R N 1.333 121.393 120.500 -0.734 0.000 2.534 64 R HA 0.582 4.922 4.340 -0.000 0.000 0.301 64 R C -1.249 174.579 176.300 -0.787 0.000 0.961 64 R CA -0.216 55.546 56.100 -0.563 0.000 0.871 64 R CB 0.997 31.126 30.300 -0.284 0.000 1.170 64 R HN 0.499 nan 8.270 nan 0.000 0.446 65 F N 0.179 120.078 119.950 -0.085 0.000 2.529 65 F HA 0.370 4.897 4.527 -0.001 0.000 0.320 65 F C 0.736 176.419 175.800 -0.195 0.000 1.118 65 F CA -0.527 57.405 58.000 -0.114 0.000 0.915 65 F CB 2.564 41.514 39.000 -0.082 0.000 1.161 65 F HN 0.439 nan 8.300 nan 0.000 0.445 66 S N 0.566 116.155 115.700 -0.184 0.000 2.780 66 S HA 0.228 4.698 4.470 -0.000 0.000 0.248 66 S C -0.306 173.691 174.600 -1.005 0.000 1.036 66 S CA -0.101 57.712 58.200 -0.645 0.000 1.061 66 S CB 0.323 63.308 63.200 -0.359 0.000 1.037 66 S HN 0.673 nan 8.310 nan 0.000 0.584 67 S N -0.359 115.043 115.700 -0.496 0.000 2.615 67 S HA 0.793 5.263 4.470 -0.000 0.000 0.268 67 S C -0.156 174.419 174.600 -0.043 0.000 1.146 67 S CA -0.272 57.777 58.200 -0.251 0.000 0.818 67 S CB 0.976 64.087 63.200 -0.149 0.000 1.111 67 S HN 1.129 nan 8.310 nan 0.000 0.465 68 G N 0.787 109.590 108.800 0.003 0.000 2.728 68 G HA2 0.050 4.010 3.960 -0.000 0.000 0.294 68 G HA3 0.050 4.010 3.960 -0.000 0.000 0.294 68 G C -1.430 173.402 174.900 -0.113 0.000 1.342 68 G CA -0.580 44.509 45.100 -0.019 0.000 0.866 68 G HN 0.862 nan 8.290 nan 0.000 0.534 69 K N -0.406 119.889 120.400 -0.174 0.000 2.274 69 K HA 0.708 5.028 4.320 -0.000 0.000 0.262 69 K C -0.501 175.973 176.600 -0.209 0.000 0.961 69 K CA -0.618 55.459 56.287 -0.351 0.000 0.833 69 K CB 1.604 33.754 32.500 -0.583 0.000 1.102 69 K HN 0.405 nan 8.250 nan 0.000 0.436 70 M N 2.456 121.874 119.600 -0.304 0.000 2.446 70 M HA 0.370 4.850 4.480 -0.000 0.000 0.294 70 M C -1.439 174.923 176.300 0.103 0.000 1.158 70 M CA -0.634 54.596 55.300 -0.118 0.000 0.899 70 M CB 1.777 34.074 32.600 -0.505 0.000 1.687 70 M HN 0.546 nan 8.290 nan 0.000 0.455 71 Y N 1.982 122.399 120.300 0.194 0.000 2.457 71 Y HA 0.771 5.319 4.550 -0.002 0.000 0.343 71 Y C -2.078 174.018 175.900 0.326 0.000 0.994 71 Y CA -0.756 57.434 58.100 0.149 0.000 1.031 71 Y CB 1.421 40.012 38.460 0.219 0.000 1.246 71 Y HN 0.855 nan 8.280 nan 0.000 0.449 72 W N 3.301 124.212 121.300 -0.648 0.000 3.042 72 W HA 0.782 5.440 4.660 -0.003 0.000 0.342 72 W C -2.127 174.040 176.519 -0.587 0.000 1.240 72 W CA -1.016 56.040 57.345 -0.481 0.000 1.166 72 W CB 1.077 30.455 29.460 -0.136 0.000 1.469 72 W HN 0.517 nan 8.180 nan 0.000 0.579 73 E N 0.996 121.155 120.200 -0.067 0.000 2.266 73 E HA 0.598 4.948 4.350 -0.000 0.000 0.268 73 E C -1.497 175.174 176.600 0.119 0.000 0.879 73 E CA -1.271 55.096 56.400 -0.055 0.000 0.762 73 E CB 2.979 32.692 29.700 0.021 0.000 1.199 73 E HN 0.314 nan 8.360 nan 0.000 0.422 74 V N 1.807 121.768 119.914 0.078 0.000 2.588 74 V HA 0.200 4.320 4.120 -0.000 0.000 0.304 74 V C -0.525 175.564 176.094 -0.009 0.000 1.042 74 V CA -0.945 61.410 62.300 0.092 0.000 0.877 74 V CB 1.933 33.847 31.823 0.152 0.000 0.996 74 V HN 0.700 nan 8.190 nan 0.000 0.425 75 D N 3.139 123.533 120.400 -0.010 0.000 2.277 75 D HA 0.302 4.942 4.640 -0.000 0.000 0.249 75 D C 0.453 176.700 176.300 -0.088 0.000 1.134 75 D CA -0.020 53.962 54.000 -0.030 0.000 0.863 75 D CB 2.107 42.908 40.800 0.001 0.000 1.143 75 D HN 0.528 nan 8.370 nan 0.000 0.458 76 V N 0.862 120.705 119.914 -0.118 0.000 3.070 76 V HA 0.231 4.350 4.120 -0.000 0.000 0.345 76 V C 0.547 176.662 176.094 0.035 0.000 1.403 76 V CA -0.521 61.682 62.300 -0.162 0.000 1.155 76 V CB -0.185 31.319 31.823 -0.531 0.000 1.140 76 V HN 0.371 nan 8.190 nan 0.000 0.505 77 T N 2.390 116.969 114.554 0.042 0.000 2.866 77 T HA 0.156 4.506 4.350 -0.000 0.000 0.293 77 T C 0.888 175.642 174.700 0.091 0.000 1.005 77 T CA 1.579 63.724 62.100 0.075 0.000 1.162 77 T CB 0.523 69.423 68.868 0.053 0.000 0.968 77 T HN 0.787 nan 8.240 nan 0.000 0.530 78 Q N -0.345 119.521 119.800 0.110 0.000 2.559 78 Q HA -0.179 4.161 4.340 -0.000 0.000 0.151 78 Q C 0.140 176.213 176.000 0.121 0.000 0.725 78 Q CA 1.452 57.314 55.803 0.099 0.000 1.230 78 Q CB -0.777 28.002 28.738 0.070 0.000 1.099 78 Q HN 0.624 nan 8.270 nan 0.000 1.047 79 K N 1.222 121.729 120.400 0.179 0.000 2.350 79 K HA 0.066 4.386 4.320 -0.000 0.000 0.279 79 K C 0.604 177.323 176.600 0.197 0.000 1.027 79 K CA 0.174 56.593 56.287 0.220 0.000 0.969 79 K CB 0.451 33.162 32.500 0.352 0.000 0.954 79 K HN 0.191 nan 8.250 nan 0.000 0.474 80 E N 0.815 121.067 120.200 0.088 0.000 2.230 80 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 80 E C -0.178 176.351 176.600 -0.117 0.000 0.987 80 E CA 0.242 56.622 56.400 -0.034 0.000 0.841 80 E CB 0.448 30.097 29.700 -0.084 0.000 0.783 80 E HN 0.569 nan 8.360 nan 0.000 0.481 81 A N 1.004 123.813 122.820 -0.017 0.000 2.547 81 A HA 0.586 4.906 4.320 -0.000 0.000 0.297 81 A C -1.826 175.835 177.584 0.128 0.000 1.056 81 A CA -0.870 51.126 52.037 -0.069 0.000 0.688 81 A CB 1.028 20.043 19.000 0.024 0.000 1.282 81 A HN 0.257 nan 8.150 nan 0.000 0.400 82 W N 0.905 122.292 121.300 0.145 0.000 3.161 82 W HA 0.574 5.235 4.660 0.002 0.000 0.314 82 W C -2.188 174.445 176.519 0.189 0.000 1.245 82 W CA -0.789 56.634 57.345 0.131 0.000 1.191 82 W CB 0.584 30.127 29.460 0.139 0.000 1.392 82 W HN 0.593 nan 8.180 nan 0.000 0.568 83 D N 2.189 122.902 120.400 0.522 0.000 2.498 83 D HA 0.769 5.409 4.640 -0.000 0.000 0.247 83 D C -0.633 176.037 176.300 0.616 0.000 1.070 83 D CA -0.497 53.842 54.000 0.564 0.000 0.842 83 D CB 2.978 43.996 40.800 0.363 0.000 1.361 83 D HN 0.279 nan 8.370 nan 0.000 0.484 84 L N 0.589 122.227 121.223 0.693 0.000 2.434 84 L HA 0.795 5.135 4.340 -0.000 0.000 0.260 84 L C 0.583 177.840 176.870 0.646 0.000 0.983 84 L CA -0.546 54.614 54.840 0.532 0.000 0.820 84 L CB 2.480 44.782 42.059 0.405 0.000 1.361 84 L HN 0.688 nan 8.230 nan 0.000 0.410 85 G N 1.077 110.231 108.800 0.590 0.000 2.591 85 G HA2 0.384 4.344 3.960 -0.000 0.000 0.104 85 G HA3 0.384 4.344 3.960 -0.000 0.000 0.104 85 G C -1.535 173.668 174.900 0.504 0.000 1.097 85 G CA 0.234 45.718 45.100 0.641 0.000 1.076 85 G HN 0.895 nan 8.290 nan 0.000 0.485 86 V N -1.957 118.244 119.914 0.478 0.000 3.049 86 V HA 0.851 4.971 4.120 -0.000 0.000 0.309 86 V C -0.026 176.303 176.094 0.391 0.000 1.148 86 V CA -0.258 62.296 62.300 0.423 0.000 0.990 86 V CB 1.015 33.032 31.823 0.323 0.000 1.039 86 V HN 2.327 nan 8.190 nan 0.000 0.430 87 C N 2.031 121.498 119.300 0.278 0.000 3.241 87 C HA 0.770 5.230 4.460 -0.000 0.000 0.312 87 C C -0.126 174.920 174.990 0.094 0.000 1.350 87 C CA -0.900 58.150 59.018 0.053 0.000 1.415 87 C CB 1.701 29.210 27.740 -0.384 0.000 1.770 87 C HN 1.218 nan 8.230 nan 0.000 0.466 88 R N 1.021 121.527 120.500 0.010 0.000 2.590 88 R HA 0.118 4.458 4.340 -0.000 0.000 0.274 88 R C 0.719 176.997 176.300 -0.037 0.000 1.061 88 R CA 0.098 56.224 56.100 0.043 0.000 1.081 88 R CB 0.452 30.757 30.300 0.009 0.000 0.984 88 R HN 0.882 nan 8.270 nan 0.000 0.448 89 D N 0.894 121.297 120.400 0.004 0.000 2.221 89 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 89 D C 1.282 177.551 176.300 -0.052 0.000 0.982 89 D CA 1.556 55.546 54.000 -0.017 0.000 0.857 89 D CB 0.182 40.973 40.800 -0.015 0.000 0.934 89 D HN 0.540 nan 8.370 nan 0.000 0.475 90 S N -0.438 115.227 115.700 -0.058 0.000 2.603 90 S HA 0.032 4.501 4.470 -0.000 0.000 0.220 90 S C 0.986 175.507 174.600 -0.130 0.000 0.967 90 S CA 0.032 58.188 58.200 -0.075 0.000 0.920 90 S CB -0.942 62.232 63.200 -0.043 0.000 0.773 90 S HN 0.162 nan 8.310 nan 0.000 0.529 91 V N 1.050 120.841 119.914 -0.204 0.000 2.872 91 V HA 0.214 4.334 4.120 -0.000 0.000 0.307 91 V C 0.284 176.258 176.094 -0.199 0.000 1.072 91 V CA -1.049 61.075 62.300 -0.294 0.000 1.148 91 V CB -0.138 31.341 31.823 -0.574 0.000 0.954 91 V HN 0.646 nan 8.190 nan 0.000 0.490 92 Q N 3.431 123.101 119.800 -0.217 0.000 2.364 92 Q HA 0.343 4.683 4.340 -0.000 0.000 0.267 92 Q C 0.167 176.077 176.000 -0.150 0.000 0.999 92 Q CA -0.471 55.233 55.803 -0.165 0.000 0.886 92 Q CB 0.852 29.519 28.738 -0.119 0.000 1.243 92 Q HN 0.697 nan 8.270 nan 0.000 0.415 93 R N 0.957 121.411 120.500 -0.076 0.000 2.279 93 R HA 0.230 4.570 4.340 -0.000 0.000 0.195 93 R C -0.202 176.244 176.300 0.244 0.000 0.905 93 R CA 0.268 56.314 56.100 -0.091 0.000 1.044 93 R CB 0.319 30.417 30.300 -0.336 0.000 1.056 93 R HN 0.524 nan 8.270 nan 0.000 0.535 94 K N 0.688 121.217 120.400 0.215 0.000 2.156 94 K HA 0.541 4.861 4.320 -0.000 0.000 0.250 94 K C 0.657 177.436 176.600 0.300 0.000 0.955 94 K CA 0.034 56.456 56.287 0.225 0.000 0.855 94 K CB 1.541 34.111 32.500 0.116 0.000 1.101 94 K HN 0.199 nan 8.250 nan 0.000 0.434 95 G N 1.400 110.330 108.800 0.216 0.000 2.645 95 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.239 95 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.239 95 G C -0.990 174.045 174.900 0.225 0.000 1.331 95 G CA -0.502 44.700 45.100 0.171 0.000 0.890 95 G HN 0.529 nan 8.290 nan 0.000 0.572 96 Q N -0.375 119.526 119.800 0.169 0.000 2.230 96 Q HA 0.701 5.041 4.340 -0.000 0.000 0.253 96 Q C -0.271 175.889 176.000 0.267 0.000 0.919 96 Q CA -0.111 55.768 55.803 0.127 0.000 0.908 96 Q CB 1.647 30.407 28.738 0.036 0.000 1.245 96 Q HN 0.931 nan 8.270 nan 0.000 0.437 97 F N -2.251 117.807 119.950 0.181 0.000 2.719 97 F HA 0.517 5.044 4.527 -0.001 0.000 0.309 97 F C -0.770 174.934 175.800 -0.160 0.000 1.138 97 F CA -1.286 56.725 58.000 0.020 0.000 0.943 97 F CB 0.769 39.804 39.000 0.058 0.000 1.304 97 F HN 0.433 nan 8.300 nan 0.000 0.445 98 S N 1.576 117.314 115.700 0.063 0.000 2.616 98 S HA 0.718 5.188 4.470 -0.000 0.000 0.277 98 S C -0.769 173.753 174.600 -0.130 0.000 1.234 98 S CA -0.840 57.285 58.200 -0.125 0.000 1.028 98 S CB 1.357 64.514 63.200 -0.071 0.000 0.988 98 S HN 0.792 nan 8.310 nan 0.000 0.522 99 L N 3.397 124.429 121.223 -0.320 0.000 2.295 99 L HA 0.494 4.833 4.340 -0.000 0.000 0.288 99 L C 0.237 177.073 176.870 -0.057 0.000 1.079 99 L CA -0.203 54.396 54.840 -0.402 0.000 0.830 99 L CB 0.287 42.100 42.059 -0.410 0.000 1.200 99 L HN 1.000 nan 8.230 nan 0.000 0.438 100 S N 2.077 117.761 115.700 -0.026 0.000 2.565 100 S HA 0.489 4.959 4.470 -0.000 0.000 0.269 100 S C -2.551 171.920 174.600 -0.214 0.000 1.153 100 S CA -1.188 56.985 58.200 -0.045 0.000 0.835 100 S CB 2.220 65.417 63.200 -0.005 0.000 1.122 100 S HN 0.146 nan 8.310 nan 0.000 0.462 101 P HA -0.081 nan 4.420 nan 0.000 0.216 101 P C 0.830 177.932 177.300 -0.329 0.000 1.150 101 P CA 1.455 64.201 63.100 -0.589 0.000 0.837 101 P CB -0.041 31.534 31.700 -0.209 0.000 0.786 102 E N -0.838 119.280 120.200 -0.136 0.000 2.160 102 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 102 E C 1.346 177.894 176.600 -0.087 0.000 0.991 102 E CA 1.005 57.363 56.400 -0.071 0.000 0.810 102 E CB -0.838 28.850 29.700 -0.021 0.000 0.742 102 E HN 0.259 nan 8.360 nan 0.000 0.466 103 N N -0.569 118.080 118.700 -0.084 0.000 2.336 103 N HA 0.102 4.841 4.740 -0.000 0.000 0.189 103 N C 0.445 175.814 175.510 -0.236 0.000 1.113 103 N CA 0.844 53.867 53.050 -0.044 0.000 0.858 103 N CB 1.180 39.752 38.487 0.141 0.000 0.970 103 N HN 0.262 nan 8.380 nan 0.000 0.471 104 G N 0.105 108.630 108.800 -0.459 0.000 2.142 104 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.225 104 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.225 104 G C -0.424 173.754 174.900 -1.204 0.000 1.015 104 G CA -0.417 44.229 45.100 -0.757 0.000 0.716 104 G HN 0.236 nan 8.290 nan 0.000 0.508 105 F N -0.199 119.143 119.950 -1.013 0.000 2.507 105 F HA 0.686 5.212 4.527 -0.001 0.000 0.325 105 F C 0.103 175.268 175.800 -1.058 0.000 1.116 105 F CA -1.153 56.373 58.000 -0.790 0.000 0.930 105 F CB 1.414 40.077 39.000 -0.563 0.000 1.146 105 F HN 0.080 nan 8.300 nan 0.000 0.447 106 W N 3.463 124.687 121.300 -0.126 0.000 2.413 106 W HA 0.445 5.105 4.660 -0.000 0.000 0.308 106 W C -0.615 175.869 176.519 -0.057 0.000 0.997 106 W CA -0.805 56.221 57.345 -0.531 0.000 1.447 106 W CB 1.835 30.948 29.460 -0.578 0.000 1.263 106 W HN 0.484 nan 8.180 nan 0.000 0.416 107 T N 0.420 115.064 114.554 0.149 0.000 2.864 107 T HA 0.817 5.167 4.350 -0.000 0.000 0.299 107 T C -0.571 174.111 174.700 -0.029 0.000 1.166 107 T CA -0.754 61.519 62.100 0.288 0.000 1.007 107 T CB 2.542 71.600 68.868 0.317 0.000 1.219 107 T HN 0.324 nan 8.240 nan 0.000 0.506 108 I N -1.709 118.731 120.570 -0.217 0.000 3.002 108 I HA 1.034 5.204 4.170 -0.000 0.000 0.310 108 I C -1.822 174.342 176.117 0.080 0.000 1.087 108 I CA -1.474 59.581 61.300 -0.408 0.000 1.017 108 I CB 2.266 39.883 38.000 -0.638 0.000 1.226 108 I HN 1.026 nan 8.210 nan 0.000 0.443 109 W N 3.266 124.484 121.300 -0.136 0.000 3.137 109 W HA 0.706 5.365 4.660 -0.001 0.000 0.324 109 W C -2.565 173.565 176.519 -0.649 0.000 1.253 109 W CA -1.281 55.858 57.345 -0.344 0.000 1.183 109 W CB 0.648 29.993 29.460 -0.192 0.000 1.424 109 W HN 0.568 nan 8.180 nan 0.000 0.566 110 L N 3.754 124.447 121.223 -0.882 0.000 2.287 110 L HA 0.612 4.951 4.340 -0.000 0.000 0.287 110 L C -1.346 175.349 176.870 -0.291 0.000 1.022 110 L CA -1.192 53.153 54.840 -0.826 0.000 0.814 110 L CB 0.692 41.963 42.059 -1.313 0.000 1.217 110 L HN 0.711 nan 8.230 nan 0.000 0.420 111 W N 7.139 128.272 121.300 -0.278 0.000 2.830 111 W HA 0.296 4.955 4.660 -0.001 0.000 0.335 111 W C -0.803 175.613 176.519 -0.172 0.000 1.043 111 W CA -0.594 56.637 57.345 -0.190 0.000 1.239 111 W CB 1.381 30.767 29.460 -0.124 0.000 1.378 111 W HN 0.743 nan 8.180 nan 0.000 0.456 112 Q N 5.423 124.694 119.800 -0.880 0.000 2.431 112 Q HA -0.265 4.075 4.340 -0.000 0.000 0.344 112 Q C 0.071 175.867 176.000 -0.340 0.000 1.384 112 Q CA 1.586 56.999 55.803 -0.650 0.000 0.984 112 Q CB -0.853 27.464 28.738 -0.702 0.000 1.204 112 Q HN 0.633 nan 8.270 nan 0.000 0.392 113 D N -1.843 118.354 120.400 -0.338 0.000 3.076 113 D HA -0.149 4.491 4.640 -0.000 0.000 0.218 113 D C -0.399 175.744 176.300 -0.262 0.000 1.156 113 D CA 1.616 55.453 54.000 -0.272 0.000 0.921 113 D CB -0.863 39.836 40.800 -0.169 0.000 1.113 113 D HN 0.416 nan 8.370 nan 0.000 0.418 114 S N -0.580 114.950 115.700 -0.282 0.000 2.502 114 S HA 0.538 5.008 4.470 -0.000 0.000 0.304 114 S C -0.862 173.555 174.600 -0.306 0.000 1.097 114 S CA -0.624 57.458 58.200 -0.197 0.000 1.045 114 S CB 0.904 64.070 63.200 -0.056 0.000 1.019 114 S HN 0.089 nan 8.310 nan 0.000 0.481 115 Y N 2.873 123.102 120.300 -0.118 0.000 2.313 115 Y HA 0.515 5.065 4.550 -0.000 0.000 0.332 115 Y C 0.860 176.583 175.900 -0.295 0.000 1.071 115 Y CA -0.372 57.608 58.100 -0.200 0.000 1.169 115 Y CB 0.929 39.299 38.460 -0.149 0.000 1.192 115 Y HN 0.511 nan 8.280 nan 0.000 0.487 116 E N 1.427 121.403 120.200 -0.374 0.000 2.367 116 E HA 0.681 5.031 4.350 -0.000 0.000 0.273 116 E C -1.218 174.785 176.600 -0.995 0.000 0.903 116 E CA -1.148 54.855 56.400 -0.662 0.000 0.764 116 E CB 2.430 31.671 29.700 -0.766 0.000 1.252 116 E HN 0.596 nan 8.360 nan 0.000 0.446 117 A N 0.523 122.777 122.820 -0.944 0.000 2.306 117 A HA 0.596 4.916 4.320 -0.000 0.000 0.314 117 A C 0.754 177.755 177.584 -0.972 0.000 1.164 117 A CA -0.145 51.231 52.037 -1.103 0.000 0.822 117 A CB 0.597 18.573 19.000 -1.705 0.000 1.130 117 A HN 0.595 nan 8.150 nan 0.000 0.496 118 G N 2.032 110.401 108.800 -0.718 0.000 3.353 118 G HA2 0.372 4.332 3.960 -0.000 0.000 0.247 118 G HA3 0.372 4.332 3.960 -0.000 0.000 0.247 118 G C 0.593 175.508 174.900 0.025 0.000 1.025 118 G CA 0.516 45.394 45.100 -0.370 0.000 1.863 118 G HN 0.980 nan 8.290 nan 0.000 0.635 119 T N -1.906 112.615 114.554 -0.055 0.000 2.770 119 T HA 0.555 4.905 4.350 -0.000 0.000 0.281 119 T C 0.519 175.243 174.700 0.040 0.000 0.981 119 T CA -0.258 61.882 62.100 0.067 0.000 0.955 119 T CB 1.612 70.489 68.868 0.016 0.000 1.060 119 T HN 0.410 nan 8.240 nan 0.000 0.531 120 S N 0.913 116.643 115.700 0.051 0.000 2.669 120 S HA 0.551 5.021 4.470 -0.000 0.000 0.315 120 S C -2.160 172.456 174.600 0.028 0.000 1.106 120 S CA -1.081 57.142 58.200 0.037 0.000 1.107 120 S CB 0.165 63.386 63.200 0.034 0.000 0.990 120 S HN 0.850 nan 8.310 nan 0.000 0.471 121 P HA 0.215 nan 4.420 nan 0.000 0.274 121 P C -0.330 176.967 177.300 -0.006 0.000 1.256 121 P CA -0.650 62.458 63.100 0.014 0.000 0.795 121 P CB 0.412 32.117 31.700 0.008 0.000 1.038 122 Q N -0.223 119.574 119.800 -0.005 0.000 2.386 122 Q HA 0.150 4.490 4.340 -0.000 0.000 0.282 122 Q C -0.876 175.044 176.000 -0.134 0.000 1.050 122 Q CA 0.162 55.912 55.803 -0.088 0.000 0.918 122 Q CB -0.230 28.493 28.738 -0.024 0.000 1.266 122 Q HN 0.314 nan 8.270 nan 0.000 0.423 123 T N 2.876 117.283 114.554 -0.246 0.000 2.779 123 T HA 0.273 4.623 4.350 -0.000 0.000 0.280 123 T C -0.552 173.989 174.700 -0.265 0.000 0.987 123 T CA -0.580 61.398 62.100 -0.204 0.000 0.966 123 T CB 1.481 70.244 68.868 -0.175 0.000 0.933 123 T HN 0.592 nan 8.240 nan 0.000 0.442 124 T N 4.501 118.936 114.554 -0.198 0.000 2.919 124 T HA 0.330 4.680 4.350 -0.000 0.000 0.302 124 T C 0.155 174.666 174.700 -0.316 0.000 1.031 124 T CA -0.595 61.365 62.100 -0.234 0.000 1.127 124 T CB 0.307 69.069 68.868 -0.176 0.000 0.952 124 T HN 0.114 nan 8.240 nan 0.000 0.540 125 L N 2.109 123.159 121.223 -0.289 0.000 2.431 125 L HA 0.377 4.717 4.340 -0.000 0.000 0.260 125 L C 0.421 177.075 176.870 -0.361 0.000 1.098 125 L CA -0.417 54.273 54.840 -0.250 0.000 0.800 125 L CB 0.590 42.569 42.059 -0.134 0.000 1.210 125 L HN 0.728 nan 8.230 nan 0.000 0.465 126 H N 0.984 120.048 119.070 -0.009 0.000 2.412 126 H HA 0.442 4.998 4.556 -0.001 0.000 0.239 126 H C -0.390 174.923 175.328 -0.025 0.000 1.388 126 H CA -0.251 55.794 56.048 -0.006 0.000 1.148 126 H CB -0.018 29.743 29.762 -0.003 0.000 1.637 126 H HN 0.285 nan 8.280 nan 0.000 0.542 127 I N 1.178 121.752 120.570 0.007 0.000 2.416 127 I HA 0.008 4.178 4.170 -0.000 0.000 0.288 127 I C 1.316 177.426 176.117 -0.012 0.000 1.051 127 I CA 0.264 61.521 61.300 -0.071 0.000 1.375 127 I CB 1.731 39.541 38.000 -0.317 0.000 1.407 127 I HN 0.532 nan 8.210 nan 0.000 0.516 128 Q N 4.609 124.406 119.800 -0.005 0.000 2.200 128 Q HA 0.111 4.451 4.340 -0.000 0.000 0.197 128 Q C -0.035 175.974 176.000 0.015 0.000 0.953 128 Q CA 0.659 56.474 55.803 0.020 0.000 0.851 128 Q CB 0.675 29.428 28.738 0.025 0.000 0.938 128 Q HN 0.544 nan 8.270 nan 0.000 0.488 129 V N 3.935 123.843 119.914 -0.011 0.000 2.348 129 V HA 0.280 4.400 4.120 -0.000 0.000 0.270 129 V C -2.322 173.766 176.094 -0.010 0.000 1.037 129 V CA -1.744 60.556 62.300 0.001 0.000 0.872 129 V CB 0.826 32.642 31.823 -0.012 0.000 1.002 129 V HN 0.231 nan 8.190 nan 0.000 0.464 130 P HA 0.142 nan 4.420 nan 0.000 0.262 130 P C -2.510 174.846 177.300 0.093 0.000 1.199 130 P CA -0.687 62.473 63.100 0.101 0.000 0.763 130 P CB -0.171 31.653 31.700 0.206 0.000 0.790 131 P HA 0.087 nan 4.420 nan 0.000 0.271 131 P C 0.086 177.477 177.300 0.151 0.000 1.218 131 P CA 0.000 63.159 63.100 0.098 0.000 0.780 131 P CB 0.585 32.344 31.700 0.097 0.000 0.901 132 C N 0.792 120.151 119.300 0.098 0.000 2.791 132 C HA 0.169 4.629 4.460 -0.000 0.000 0.288 132 C C 0.706 175.721 174.990 0.040 0.000 1.271 132 C CA 0.389 59.456 59.018 0.082 0.000 1.726 132 C CB -0.514 27.269 27.740 0.072 0.000 2.145 132 C HN 0.541 nan 8.230 nan 0.000 0.572 133 Q N -0.098 119.729 119.800 0.044 0.000 2.359 133 Q HA 0.640 4.980 4.340 -0.000 0.000 0.274 133 Q C -1.561 174.466 176.000 0.045 0.000 1.074 133 Q CA -0.181 55.640 55.803 0.030 0.000 0.810 133 Q CB 2.497 31.273 28.738 0.063 0.000 1.342 133 Q HN 0.315 nan 8.270 nan 0.000 0.427 134 I N 0.862 121.438 120.570 0.011 0.000 2.406 134 I HA 0.493 4.663 4.170 -0.000 0.000 0.290 134 I C 0.232 176.369 176.117 0.034 0.000 0.999 134 I CA -0.548 60.782 61.300 0.050 0.000 1.124 134 I CB 2.042 40.041 38.000 -0.002 0.000 1.289 134 I HN 0.629 nan 8.210 nan 0.000 0.441 135 G N 6.803 115.669 108.800 0.110 0.000 2.348 135 G HA2 0.752 4.712 3.960 -0.000 0.000 0.312 135 G HA3 0.752 4.712 3.960 -0.000 0.000 0.312 135 G C -0.703 174.122 174.900 -0.125 0.000 1.126 135 G CA -0.392 44.702 45.100 -0.010 0.000 0.865 135 G HN 0.485 nan 8.290 nan 0.000 0.474 136 I N 1.663 121.861 120.570 -0.621 0.000 2.418 136 I HA 0.354 4.524 4.170 -0.000 0.000 0.287 136 I C -1.233 174.424 176.117 -0.767 0.000 1.008 136 I CA -0.681 60.084 61.300 -0.893 0.000 1.104 136 I CB 2.030 39.209 38.000 -1.370 0.000 1.264 136 I HN 0.399 nan 8.210 nan 0.000 0.438 137 F N 7.674 127.270 119.950 -0.589 0.000 2.482 137 F HA 0.725 5.251 4.527 -0.001 0.000 0.331 137 F C -1.123 174.414 175.800 -0.439 0.000 1.115 137 F CA -0.710 57.031 58.000 -0.433 0.000 0.955 137 F CB 1.490 40.191 39.000 -0.499 0.000 1.136 137 F HN 0.049 nan 8.300 nan 0.000 0.452 138 V N 5.212 124.467 119.914 -1.098 0.000 2.531 138 V HA 0.304 4.424 4.120 -0.000 0.000 0.301 138 V C -1.249 174.181 176.094 -1.107 0.000 1.034 138 V CA -0.751 61.018 62.300 -0.884 0.000 0.865 138 V CB 1.664 33.162 31.823 -0.541 0.000 0.995 138 V HN 0.679 nan 8.190 nan 0.000 0.424 139 D N 2.643 122.571 120.400 -0.786 0.000 2.460 139 D HA 0.209 4.849 4.640 -0.000 0.000 0.232 139 D C 0.352 176.580 176.300 -0.121 0.000 1.079 139 D CA -0.411 53.321 54.000 -0.447 0.000 0.864 139 D CB 1.145 41.805 40.800 -0.234 0.000 1.048 139 D HN 0.507 nan 8.370 nan 0.000 0.523 140 Y N 3.662 123.855 120.300 -0.180 0.000 2.097 140 Y HA -0.219 4.330 4.550 -0.001 0.000 0.282 140 Y C 1.657 177.628 175.900 0.118 0.000 1.152 140 Y CA 1.964 60.047 58.100 -0.029 0.000 1.136 140 Y CB 0.302 38.693 38.460 -0.115 0.000 0.975 140 Y HN 0.410 nan 8.280 nan 0.000 0.498 141 E N -0.106 120.250 120.200 0.261 0.000 2.110 141 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 141 E C 2.202 178.836 176.600 0.056 0.000 0.988 141 E CA 1.335 57.842 56.400 0.179 0.000 0.804 141 E CB -0.463 29.313 29.700 0.127 0.000 0.745 141 E HN 0.523 nan 8.360 nan 0.000 0.458 142 A N -0.051 122.785 122.820 0.026 0.000 2.119 142 A HA 0.217 4.537 4.320 -0.000 0.000 0.217 142 A C 1.687 179.215 177.584 -0.093 0.000 1.153 142 A CA 0.874 52.902 52.037 -0.014 0.000 0.692 142 A CB -0.616 18.393 19.000 0.015 0.000 0.799 142 A HN 0.309 nan 8.150 nan 0.000 0.458 143 G N -1.163 107.545 108.800 -0.154 0.000 2.298 143 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.287 143 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.287 143 G C -0.188 174.494 174.900 -0.365 0.000 1.075 143 G CA 0.266 45.074 45.100 -0.487 0.000 0.960 143 G HN 0.949 nan 8.290 nan 0.000 0.502 144 V N -0.436 119.411 119.914 -0.113 0.000 2.656 144 V HA 0.721 4.841 4.120 -0.000 0.000 0.307 144 V C 0.062 176.148 176.094 -0.014 0.000 1.051 144 V CA -0.852 61.425 62.300 -0.038 0.000 0.893 144 V CB 2.332 34.167 31.823 0.020 0.000 0.999 144 V HN 0.433 nan 8.190 nan 0.000 0.426 145 V N 3.306 123.252 119.914 0.055 0.000 2.483 145 V HA 0.625 4.744 4.120 -0.000 0.000 0.297 145 V C -0.216 175.950 176.094 0.120 0.000 1.027 145 V CA -0.235 62.072 62.300 0.012 0.000 0.855 145 V CB 1.943 33.825 31.823 0.098 0.000 0.995 145 V HN 0.886 nan 8.190 nan 0.000 0.424 146 S N 4.033 119.680 115.700 -0.087 0.000 2.542 146 S HA 0.850 5.320 4.470 -0.000 0.000 0.293 146 S C -1.136 173.216 174.600 -0.413 0.000 1.089 146 S CA -0.421 57.733 58.200 -0.077 0.000 0.961 146 S CB 1.630 64.840 63.200 0.016 0.000 1.062 146 S HN 0.445 nan 8.310 nan 0.000 0.483 147 F N 1.593 121.380 119.950 -0.271 0.000 2.520 147 F HA 0.603 5.130 4.527 0.000 0.000 0.322 147 F C -0.737 174.764 175.800 -0.498 0.000 1.103 147 F CA -0.677 57.198 58.000 -0.208 0.000 0.926 147 F CB 1.180 40.181 39.000 0.003 0.000 1.154 147 F HN 0.461 nan 8.300 nan 0.000 0.453 148 Y N 0.853 121.253 120.300 0.167 0.000 2.462 148 Y HA 0.325 4.877 4.550 0.002 0.000 0.346 148 Y C -0.103 175.874 175.900 0.128 0.000 0.976 148 Y CA -1.241 56.933 58.100 0.123 0.000 1.044 148 Y CB 1.580 40.078 38.460 0.064 0.000 1.230 148 Y HN 0.440 nan 8.280 nan 0.000 0.455 149 N N 3.146 121.987 118.700 0.234 0.000 2.602 149 N HA 0.197 4.937 4.740 -0.000 0.000 0.238 149 N C 0.521 176.111 175.510 0.134 0.000 1.084 149 N CA 0.247 53.373 53.050 0.126 0.000 0.952 149 N CB 0.245 38.748 38.487 0.026 0.000 1.244 149 N HN 0.806 nan 8.380 nan 0.000 0.512 150 I N 1.149 121.819 120.570 0.168 0.000 2.361 150 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 150 I C 1.677 177.852 176.117 0.097 0.000 1.133 150 I CA 0.981 62.384 61.300 0.172 0.000 1.413 150 I CB -0.066 38.049 38.000 0.191 0.000 1.073 150 I HN 0.417 nan 8.210 nan 0.000 0.424 151 T N -0.805 113.789 114.554 0.065 0.000 2.867 151 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 151 T C 1.032 175.733 174.700 0.002 0.000 1.057 151 T CA 1.220 63.345 62.100 0.041 0.000 1.136 151 T CB -0.276 68.618 68.868 0.043 0.000 0.874 151 T HN 0.217 nan 8.240 nan 0.000 0.466 152 D N 1.300 121.662 120.400 -0.064 0.000 3.139 152 D HA 0.041 4.681 4.640 -0.000 0.000 0.268 152 D C 0.396 176.363 176.300 -0.556 0.000 1.322 152 D CA -0.604 53.245 54.000 -0.250 0.000 0.940 152 D CB -1.045 39.601 40.800 -0.257 0.000 1.050 152 D HN 0.578 nan 8.370 nan 0.000 0.503 153 H N -0.655 118.448 119.070 0.054 0.000 2.690 153 H HA -0.240 4.315 4.556 -0.001 0.000 0.309 153 H C 0.888 176.245 175.328 0.049 0.000 1.138 153 H CA 0.673 56.739 56.048 0.029 0.000 1.142 153 H CB -2.139 27.625 29.762 0.004 0.000 1.410 153 H HN 0.544 nan 8.280 nan 0.000 0.409 154 G N -0.008 108.860 108.800 0.113 0.000 2.160 154 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.251 154 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.251 154 G C 0.389 175.474 174.900 0.309 0.000 1.008 154 G CA 1.101 46.351 45.100 0.249 0.000 0.724 154 G HN 1.596 nan 8.290 nan 0.000 0.514 155 S N -0.754 115.022 115.700 0.128 0.000 2.560 155 S HA 0.490 4.959 4.470 -0.000 0.000 0.284 155 S C 0.593 175.330 174.600 0.228 0.000 1.327 155 S CA -0.333 57.956 58.200 0.149 0.000 1.055 155 S CB 1.969 65.146 63.200 -0.038 0.000 0.868 155 S HN 1.456 nan 8.310 nan 0.000 0.506 156 L N 3.148 124.496 121.223 0.209 0.000 2.499 156 L HA 0.299 4.639 4.340 -0.000 0.000 0.273 156 L C 0.611 177.461 176.870 -0.033 0.000 1.195 156 L CA 0.412 55.249 54.840 -0.003 0.000 0.882 156 L CB -0.210 41.853 42.059 0.007 0.000 1.133 156 L HN 0.884 nan 8.230 nan 0.000 0.483 157 I N 4.366 124.888 120.570 -0.079 0.000 2.685 157 I HA 0.107 4.277 4.170 -0.000 0.000 0.251 157 I C -0.525 175.642 176.117 0.082 0.000 1.102 157 I CA 0.137 61.445 61.300 0.013 0.000 1.442 157 I CB 0.173 38.201 38.000 0.047 0.000 1.194 157 I HN 0.578 nan 8.210 nan 0.000 0.448 158 Y N -0.218 120.035 120.300 -0.079 0.000 2.521 158 Y HA 0.341 4.891 4.550 -0.001 0.000 0.328 158 Y C -1.237 174.666 175.900 0.005 0.000 1.151 158 Y CA -0.856 57.197 58.100 -0.078 0.000 1.054 158 Y CB 1.881 40.237 38.460 -0.174 0.000 1.338 158 Y HN -0.287 nan 8.280 nan 0.000 0.453 159 T N 6.313 120.511 114.554 -0.593 0.000 2.840 159 T HA 0.463 4.812 4.350 -0.000 0.000 0.287 159 T C -1.212 173.253 174.700 -0.393 0.000 0.991 159 T CA -0.383 61.557 62.100 -0.267 0.000 0.964 159 T CB 0.137 68.899 68.868 -0.176 0.000 0.954 159 T HN 0.332 nan 8.240 nan 0.000 0.438 160 F N 3.054 123.073 119.950 0.114 0.000 2.420 160 F HA 0.508 5.034 4.527 -0.001 0.000 0.352 160 F C 1.266 177.072 175.800 0.009 0.000 1.108 160 F CA -0.307 57.798 58.000 0.174 0.000 1.162 160 F CB 1.007 40.244 39.000 0.395 0.000 1.118 160 F HN 0.545 nan 8.300 nan 0.000 0.510 161 S N 0.681 116.458 115.700 0.128 0.000 2.709 161 S HA 0.490 4.960 4.470 -0.000 0.000 0.302 161 S C -0.245 174.345 174.600 -0.017 0.000 1.127 161 S CA -0.886 57.320 58.200 0.010 0.000 0.905 161 S CB 1.694 64.883 63.200 -0.018 0.000 1.151 161 S HN 0.735 nan 8.310 nan 0.000 0.510 162 E N -0.940 119.204 120.200 -0.094 0.000 2.539 162 E HA -0.188 4.162 4.350 -0.000 0.000 0.253 162 E C -0.600 175.891 176.600 -0.181 0.000 1.145 162 E CA 0.513 56.843 56.400 -0.116 0.000 0.738 162 E CB -2.353 27.322 29.700 -0.042 0.000 1.308 162 E HN 0.641 nan 8.360 nan 0.000 0.409 163 C N 0.456 119.519 119.300 -0.395 0.000 2.634 163 C HA 0.136 4.596 4.460 -0.000 0.000 0.418 163 C C 1.269 175.802 174.990 -0.763 0.000 1.373 163 C CA -0.516 58.094 59.018 -0.680 0.000 1.756 163 C CB 0.134 26.904 27.740 -1.617 0.000 2.589 163 C HN 0.182 nan 8.230 nan 0.000 0.602 164 V N 5.894 125.609 119.914 -0.332 0.000 2.247 164 V HA 0.127 4.247 4.120 -0.000 0.000 0.262 164 V C 0.536 176.587 176.094 -0.071 0.000 1.096 164 V CA 0.037 62.222 62.300 -0.192 0.000 0.895 164 V CB -0.402 31.421 31.823 -0.001 0.000 1.141 164 V HN 0.799 nan 8.190 nan 0.000 0.478 165 F N 3.022 122.825 119.950 -0.245 0.000 2.171 165 F HA 0.033 4.560 4.527 0.000 0.000 0.300 165 F C 2.111 177.933 175.800 0.037 0.000 1.090 165 F CA 0.790 58.624 58.000 -0.275 0.000 1.293 165 F CB -0.572 38.008 39.000 -0.701 0.000 1.013 165 F HN 0.612 nan 8.300 nan 0.000 0.486 166 A N -0.218 122.732 122.820 0.218 0.000 2.826 166 A HA 0.162 4.482 4.320 -0.000 0.000 0.274 166 A C 0.934 178.635 177.584 0.195 0.000 1.443 166 A CA 1.141 53.287 52.037 0.182 0.000 0.833 166 A CB -1.810 17.274 19.000 0.139 0.000 1.023 166 A HN 1.500 nan 8.150 nan 0.000 0.600 167 G N -3.191 105.779 108.800 0.282 0.000 2.325 167 G HA2 0.418 4.377 3.960 -0.000 0.000 0.285 167 G HA3 0.418 4.377 3.960 -0.000 0.000 0.285 167 G C -3.282 171.754 174.900 0.227 0.000 1.303 167 G CA -0.086 45.138 45.100 0.207 0.000 0.970 167 G HN 0.706 nan 8.290 nan 0.000 0.490 168 P HA 0.494 nan 4.420 nan 0.000 0.269 168 P C -0.172 177.181 177.300 0.089 0.000 1.209 168 P CA -0.036 63.098 63.100 0.057 0.000 0.776 168 P CB 0.511 32.201 31.700 -0.017 0.000 0.876 169 L N 3.249 124.527 121.223 0.090 0.000 2.330 169 L HA 0.615 4.955 4.340 -0.000 0.000 0.271 169 L C 0.579 177.507 176.870 0.097 0.000 1.013 169 L CA -0.889 54.004 54.840 0.089 0.000 0.816 169 L CB 1.462 43.524 42.059 0.005 0.000 1.287 169 L HN 0.214 nan 8.230 nan 0.000 0.435 170 R N 1.320 121.891 120.500 0.119 0.000 2.628 170 R HA 0.454 4.794 4.340 -0.000 0.000 0.288 170 R C -2.731 173.664 176.300 0.159 0.000 0.980 170 R CA -2.292 53.868 56.100 0.099 0.000 0.891 170 R CB 1.808 32.172 30.300 0.108 0.000 1.188 170 R HN 0.218 nan 8.270 nan 0.000 0.450 171 P HA 0.042 nan 4.420 nan 0.000 0.266 171 P C -0.866 176.457 177.300 0.039 0.000 1.195 171 P CA 0.167 63.237 63.100 -0.050 0.000 0.768 171 P CB 0.288 31.708 31.700 -0.467 0.000 0.838 172 F N 4.235 124.030 119.950 -0.259 0.000 2.540 172 F HA 0.678 5.205 4.527 -0.000 0.000 0.317 172 F C -1.600 173.914 175.800 -0.477 0.000 1.104 172 F CA -0.811 57.110 58.000 -0.132 0.000 0.913 172 F CB 1.020 40.115 39.000 0.158 0.000 1.170 172 F HN 0.140 nan 8.300 nan 0.000 0.450 173 F N 3.842 123.322 119.950 -0.783 0.000 2.591 173 F HA 0.394 4.920 4.527 -0.001 0.000 0.309 173 F C -0.769 174.562 175.800 -0.781 0.000 1.098 173 F CA -0.945 56.746 58.000 -0.515 0.000 0.937 173 F CB 1.894 40.770 39.000 -0.208 0.000 1.250 173 F HN 0.435 nan 8.300 nan 0.000 0.447 174 N N 1.292 119.851 118.700 -0.234 0.000 2.480 174 N HA 0.327 5.067 4.740 -0.000 0.000 0.289 174 N C -0.125 175.392 175.510 0.011 0.000 1.073 174 N CA -0.385 52.556 53.050 -0.180 0.000 0.885 174 N CB 2.075 40.458 38.487 -0.174 0.000 1.421 174 N HN 0.386 nan 8.380 nan 0.000 0.503 175 V N 1.816 121.711 119.914 -0.032 0.000 2.970 175 V HA 0.224 4.343 4.120 -0.000 0.000 0.260 175 V C 1.240 177.342 176.094 0.015 0.000 1.100 175 V CA 1.190 63.504 62.300 0.024 0.000 1.122 175 V CB -1.457 30.355 31.823 -0.019 0.000 0.721 175 V HN 0.972 nan 8.190 nan 0.000 0.483 176 G N -0.405 108.338 108.800 -0.094 0.000 2.716 176 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 176 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 176 G C -0.563 174.203 174.900 -0.222 0.000 1.337 176 G CA -0.712 44.323 45.100 -0.108 0.000 0.829 176 G HN 0.108 nan 8.290 nan 0.000 0.599 177 F N 0.318 120.191 119.950 -0.129 0.000 2.435 177 F HA 0.459 4.986 4.527 0.000 0.000 0.316 177 F C 1.342 176.944 175.800 -0.330 0.000 1.220 177 F CA 0.248 58.026 58.000 -0.371 0.000 1.241 177 F CB 0.903 39.401 39.000 -0.838 0.000 1.234 177 F HN 0.513 nan 8.300 nan 0.000 0.569 178 N N 0.029 118.639 118.700 -0.151 0.000 2.660 178 N HA 0.112 4.852 4.740 -0.000 0.000 0.316 178 N C 0.304 175.810 175.510 -0.006 0.000 1.774 178 N CA -0.081 52.938 53.050 -0.050 0.000 0.946 178 N CB -0.376 38.127 38.487 0.026 0.000 1.322 178 N HN 0.363 nan 8.380 nan 0.000 0.492 179 Y N -0.314 120.054 120.300 0.115 0.000 2.274 179 Y HA -0.115 4.435 4.550 0.000 0.000 0.290 179 Y C 2.534 178.452 175.900 0.030 0.000 1.145 179 Y CA 1.292 59.425 58.100 0.055 0.000 1.203 179 Y CB -0.595 37.880 38.460 0.026 0.000 0.984 179 Y HN 0.386 nan 8.280 nan 0.000 0.533 180 S N -1.279 114.508 115.700 0.145 0.000 2.522 180 S HA 0.171 4.641 4.470 -0.000 0.000 0.227 180 S C 2.069 176.700 174.600 0.053 0.000 0.986 180 S CA 0.630 58.871 58.200 0.069 0.000 0.929 180 S CB -0.504 62.704 63.200 0.015 0.000 0.769 180 S HN 0.633 nan 8.310 nan 0.000 0.529 181 G N 0.409 109.246 108.800 0.062 0.000 2.184 181 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.264 181 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.264 181 G C 0.780 175.700 174.900 0.034 0.000 0.975 181 G CA 0.148 45.277 45.100 0.049 0.000 0.642 181 G HN 1.198 nan 8.290 nan 0.000 0.536 182 G N -0.452 108.361 108.800 0.023 0.000 3.126 182 G HA2 0.344 4.304 3.960 -0.000 0.000 0.224 182 G HA3 0.344 4.304 3.960 -0.000 0.000 0.224 182 G C 0.635 175.545 174.900 0.018 0.000 1.142 182 G CA 0.855 45.963 45.100 0.014 0.000 0.759 182 G HN 0.497 nan 8.290 nan 0.000 0.550 183 N N 0.429 119.143 118.700 0.023 0.000 2.401 183 N HA 0.325 5.065 4.740 -0.000 0.000 0.264 183 N C 1.621 177.157 175.510 0.043 0.000 1.238 183 N CA 0.270 53.341 53.050 0.034 0.000 0.889 183 N CB 0.437 38.937 38.487 0.022 0.000 1.196 183 N HN 0.043 nan 8.380 nan 0.000 0.511 184 A N -0.415 122.430 122.820 0.042 0.000 2.167 184 A HA 0.415 4.735 4.320 -0.000 0.000 0.214 184 A C 1.218 178.826 177.584 0.040 0.000 1.151 184 A CA 0.405 52.467 52.037 0.041 0.000 0.735 184 A CB -0.399 18.624 19.000 0.039 0.000 0.802 184 A HN 0.401 nan 8.150 nan 0.000 0.467 185 A N 1.243 124.091 122.820 0.048 0.000 2.520 185 A HA 0.468 4.788 4.320 -0.000 0.000 0.235 185 A C -2.013 175.595 177.584 0.040 0.000 1.065 185 A CA -0.787 51.278 52.037 0.046 0.000 0.764 185 A CB -0.181 18.856 19.000 0.061 0.000 1.002 185 A HN 0.339 nan 8.150 nan 0.000 0.502 186 P HA 0.374 nan 4.420 nan 0.000 0.276 186 P C -0.823 176.476 177.300 -0.002 0.000 1.252 186 P CA -0.330 62.772 63.100 0.003 0.000 0.802 186 P CB 0.670 32.363 31.700 -0.012 0.000 1.035 187 L N 1.296 122.505 121.223 -0.024 0.000 2.312 187 L HA 0.402 4.742 4.340 -0.000 0.000 0.281 187 L C 0.792 177.617 176.870 -0.075 0.000 1.070 187 L CA -0.314 54.501 54.840 -0.042 0.000 0.805 187 L CB 0.622 42.668 42.059 -0.021 0.000 1.174 187 L HN 0.258 nan 8.230 nan 0.000 0.434 188 K N 4.320 124.688 120.400 -0.054 0.000 2.378 188 K HA 0.520 4.840 4.320 -0.000 0.000 0.252 188 K C -1.211 175.372 176.600 -0.029 0.000 0.931 188 K CA -0.758 55.496 56.287 -0.055 0.000 0.794 188 K CB 2.532 35.017 32.500 -0.025 0.000 1.181 188 K HN 0.393 nan 8.250 nan 0.000 0.425 189 L N 3.043 124.233 121.223 -0.055 0.000 2.369 189 L HA 0.158 4.498 4.340 -0.000 0.000 0.279 189 L C -0.132 176.749 176.870 0.019 0.000 1.108 189 L CA -0.657 54.182 54.840 -0.001 0.000 0.852 189 L CB 0.357 42.370 42.059 -0.077 0.000 1.169 189 L HN 0.668 nan 8.230 nan 0.000 0.452 190 C N 4.942 124.279 119.300 0.062 0.000 2.653 190 C HA 0.202 4.662 4.460 -0.000 0.000 0.421 190 C C -1.558 173.485 174.990 0.087 0.000 1.334 190 C CA -1.230 57.831 59.018 0.071 0.000 1.885 190 C CB -0.609 27.185 27.740 0.090 0.000 2.645 190 C HN 0.546 nan 8.230 nan 0.000 0.601 191 P HA 0.130 nan 4.420 nan 0.000 0.266 191 P C -0.060 177.325 177.300 0.141 0.000 1.193 191 P CA -0.144 63.026 63.100 0.115 0.000 0.770 191 P CB 0.306 32.061 31.700 0.092 0.000 0.836 192 L N 0.000 121.328 121.223 0.175 0.000 2.949 192 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 192 L CA 0.000 54.949 54.840 0.182 0.000 0.813 192 L CB 0.000 42.180 42.059 0.202 0.000 0.961 192 L HN 0.000 nan 8.230 nan 0.000 0.502