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 1otj_1_D DATA FIRST_RESID 3 DATA SEQUENCE ERLSITPLGP YIGAQISGAD LTRPLSDNQF EQLYHAVLRH QVVFLRDQAI DATA SEQUENCE TPQQQRALAQ RFGELHIHPV YPHAEGVDEI IVLDTHNDNP PDNDNWHTDV DATA SEQUENCE TFIETPPAGA ILAAKELPST GGDTLWTSGI AAYEALSVPF RQLLSGLRAE DATA SEQUENCE HDFRKSFPEY KYRKTEEEHQ RWREAVAKNP PLLHPVVRTH PVSGKQALFV DATA SEQUENCE NEGFTTRIVD VSEKESEALL SFLFAHITKP EFQVRWRWQP NDIAIWDNRV DATA SEQUENCE TQHYANADYL PQRRIMHRAT ILGDKPFYRA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.609 176.600 0.015 0.000 1.382 3 E CA 0.000 56.409 56.400 0.015 0.000 0.976 3 E CB 0.000 29.710 29.700 0.017 0.000 0.812 4 R N 4.509 125.017 120.500 0.014 0.000 2.389 4 R HA 0.321 4.664 4.340 0.004 0.000 0.295 4 R C -0.208 176.100 176.300 0.014 0.000 1.075 4 R CA -0.309 55.799 56.100 0.014 0.000 1.005 4 R CB 0.442 30.750 30.300 0.014 0.000 0.987 4 R HN 0.434 nan 8.270 nan 0.000 0.452 5 L N 2.596 123.826 121.223 0.012 0.000 2.439 5 L HA 0.099 4.441 4.340 0.004 0.000 0.269 5 L C 0.582 177.459 176.870 0.011 0.000 1.179 5 L CA 0.003 54.849 54.840 0.011 0.000 0.828 5 L CB 1.329 43.391 42.059 0.005 0.000 1.106 5 L HN 0.639 nan 8.230 nan 0.000 0.467 6 S N 3.682 119.388 115.700 0.010 0.000 2.429 6 S HA 0.500 4.972 4.470 0.004 0.000 0.302 6 S C -0.423 174.175 174.600 -0.002 0.000 1.115 6 S CA -0.792 57.413 58.200 0.007 0.000 1.095 6 S CB 0.225 63.431 63.200 0.010 0.000 0.987 6 S HN 0.329 nan 8.310 nan 0.000 0.474 7 I N 5.104 125.671 120.570 -0.005 0.000 2.355 7 I HA 0.297 4.470 4.170 0.004 0.000 0.288 7 I C 0.048 176.133 176.117 -0.055 0.000 0.999 7 I CA -0.419 60.861 61.300 -0.032 0.000 1.163 7 I CB 0.878 38.879 38.000 0.002 0.000 1.316 7 I HN 0.507 nan 8.210 nan 0.000 0.454 8 T N 7.883 122.386 114.554 -0.086 0.000 2.821 8 T HA 0.360 4.712 4.350 0.004 0.000 0.307 8 T C -2.462 172.148 174.700 -0.148 0.000 1.034 8 T CA -1.337 60.717 62.100 -0.078 0.000 0.953 8 T CB 1.304 70.154 68.868 -0.030 0.000 0.968 8 T HN 0.252 nan 8.240 nan 0.000 0.462 9 P HA 0.181 nan 4.420 nan 0.000 0.268 9 P C 0.368 177.614 177.300 -0.090 0.000 1.204 9 P CA -0.148 62.823 63.100 -0.215 0.000 0.768 9 P CB 0.649 32.307 31.700 -0.071 0.000 0.842 10 L N 1.312 122.501 121.223 -0.057 0.000 2.585 10 L HA 0.382 4.724 4.340 0.004 0.000 0.226 10 L C 1.136 178.011 176.870 0.008 0.000 1.113 10 L CA 0.257 55.102 54.840 0.009 0.000 0.876 10 L CB -0.099 42.006 42.059 0.076 0.000 1.072 10 L HN 0.551 nan 8.230 nan 0.000 0.468 11 G N -0.917 107.881 108.800 -0.004 0.000 2.506 11 G HA2 0.284 4.246 3.960 0.004 0.000 0.292 11 G HA3 0.284 4.246 3.960 0.004 0.000 0.292 11 G C -2.515 172.340 174.900 -0.075 0.000 1.425 11 G CA -0.281 44.794 45.100 -0.042 0.000 0.788 11 G HN -0.299 nan 8.290 nan 0.000 0.490 12 P HA 0.075 nan 4.420 nan 0.000 0.231 12 P C 0.225 177.418 177.300 -0.180 0.000 1.168 12 P CA 1.012 63.928 63.100 -0.307 0.000 0.779 12 P CB 0.258 31.613 31.700 -0.576 0.000 0.844 13 Y N -0.505 119.863 120.300 0.112 0.000 2.535 13 Y HA 0.463 5.015 4.550 0.004 0.000 0.264 13 Y C 1.382 177.356 175.900 0.122 0.000 1.087 13 Y CA -0.838 57.330 58.100 0.114 0.000 1.285 13 Y CB 0.678 39.224 38.460 0.143 0.000 1.200 13 Y HN -0.163 nan 8.280 nan 0.000 0.514 14 I N -0.745 119.986 120.570 0.267 0.000 2.842 14 I HA 0.583 4.755 4.170 0.004 0.000 0.297 14 I C -0.773 175.450 176.117 0.177 0.000 1.380 14 I CA -0.357 61.077 61.300 0.223 0.000 1.018 14 I CB 2.061 40.203 38.000 0.237 0.000 1.311 14 I HN 0.232 nan 8.210 nan 0.000 0.439 15 G N 4.574 113.453 108.800 0.131 0.000 2.785 15 G HA2 0.488 4.451 3.960 0.004 0.000 0.686 15 G HA3 0.488 4.451 3.960 0.004 0.000 0.686 15 G C -1.129 173.737 174.900 -0.057 0.000 1.155 15 G CA -0.237 44.905 45.100 0.070 0.000 0.760 15 G HN 1.661 nan 8.290 nan 0.000 0.624 16 A N 1.638 124.378 122.820 -0.134 0.000 2.594 16 A HA 0.858 5.180 4.320 0.004 0.000 0.296 16 A C -0.499 177.017 177.584 -0.114 0.000 1.061 16 A CA 0.336 52.208 52.037 -0.274 0.000 0.689 16 A CB 1.863 20.426 19.000 -0.729 0.000 1.280 16 A HN 1.533 nan 8.150 nan 0.000 0.406 17 Q N 1.267 121.033 119.800 -0.056 0.000 2.282 17 Q HA 0.765 5.107 4.340 0.004 0.000 0.260 17 Q C -1.461 174.520 176.000 -0.032 0.000 0.964 17 Q CA -0.515 55.292 55.803 0.006 0.000 0.880 17 Q CB 1.143 29.949 28.738 0.112 0.000 1.286 17 Q HN 0.683 nan 8.270 nan 0.000 0.445 18 I N 2.363 122.916 120.570 -0.028 0.000 2.530 18 I HA 0.459 4.631 4.170 0.004 0.000 0.297 18 I C -0.453 175.672 176.117 0.014 0.000 1.011 18 I CA -0.632 60.656 61.300 -0.020 0.000 1.107 18 I CB 2.164 40.140 38.000 -0.040 0.000 1.285 18 I HN 0.719 nan 8.210 nan 0.000 0.436 19 S N 2.299 118.009 115.700 0.017 0.000 2.627 19 S HA 0.827 5.299 4.470 0.004 0.000 0.283 19 S C 0.253 174.868 174.600 0.025 0.000 1.127 19 S CA -0.034 58.183 58.200 0.029 0.000 0.863 19 S CB 1.987 65.207 63.200 0.033 0.000 1.121 19 S HN 1.262 nan 8.310 nan 0.000 0.479 20 G N -0.370 108.448 108.800 0.030 0.000 2.157 20 G HA2 0.183 4.145 3.960 0.004 0.000 0.239 20 G HA3 0.183 4.145 3.960 0.004 0.000 0.239 20 G C 0.144 175.062 174.900 0.030 0.000 0.982 20 G CA -0.098 45.018 45.100 0.027 0.000 0.650 20 G HN 1.768 nan 8.290 nan 0.000 0.527 21 A N 0.477 123.319 122.820 0.036 0.000 2.293 21 A HA 0.607 4.930 4.320 0.004 0.000 0.312 21 A C -0.368 177.247 177.584 0.052 0.000 1.309 21 A CA 0.036 52.099 52.037 0.043 0.000 0.839 21 A CB 0.911 19.937 19.000 0.043 0.000 1.155 21 A HN 0.309 nan 8.150 nan 0.000 0.501 22 D N 3.402 123.832 120.400 0.050 0.000 2.402 22 D HA 0.191 4.833 4.640 0.004 0.000 0.235 22 D C 0.698 177.035 176.300 0.062 0.000 1.226 22 D CA -0.160 53.871 54.000 0.052 0.000 0.918 22 D CB 0.276 41.102 40.800 0.043 0.000 1.043 22 D HN 0.489 nan 8.370 nan 0.000 0.506 23 L N 2.814 124.080 121.223 0.071 0.000 2.610 23 L HA -0.029 4.313 4.340 0.004 0.000 0.232 23 L C 2.144 179.059 176.870 0.076 0.000 1.149 23 L CA 0.716 55.607 54.840 0.084 0.000 0.872 23 L CB -0.533 41.584 42.059 0.096 0.000 0.992 23 L HN 0.429 nan 8.230 nan 0.000 0.447 24 T N -3.220 111.372 114.554 0.063 0.000 3.088 24 T HA 0.062 4.414 4.350 0.004 0.000 0.259 24 T C 1.021 175.750 174.700 0.047 0.000 1.122 24 T CA 0.124 62.258 62.100 0.056 0.000 1.095 24 T CB 0.174 69.072 68.868 0.050 0.000 0.930 24 T HN 0.253 nan 8.240 nan 0.000 0.508 25 R N 0.841 121.368 120.500 0.046 0.000 2.888 25 R HA 0.560 4.903 4.340 0.004 0.000 0.266 25 R C -3.070 173.252 176.300 0.036 0.000 1.020 25 R CA -2.543 53.578 56.100 0.035 0.000 0.963 25 R CB 0.814 31.131 30.300 0.029 0.000 1.197 25 R HN 0.043 nan 8.270 nan 0.000 0.481 26 P HA 0.025 nan 4.420 nan 0.000 0.265 26 P C -0.690 176.625 177.300 0.025 0.000 1.193 26 P CA 0.194 63.301 63.100 0.012 0.000 0.765 26 P CB 0.467 32.159 31.700 -0.012 0.000 0.823 27 L N 1.878 123.127 121.223 0.043 0.000 2.395 27 L HA 0.236 4.578 4.340 0.004 0.000 0.269 27 L C 1.186 178.081 176.870 0.042 0.000 1.133 27 L CA -0.458 54.424 54.840 0.070 0.000 0.812 27 L CB 0.733 42.883 42.059 0.152 0.000 1.125 27 L HN 0.478 nan 8.230 nan 0.000 0.452 28 S N 0.185 115.908 115.700 0.040 0.000 2.596 28 S HA 0.013 4.485 4.470 0.004 0.000 0.260 28 S C 0.658 175.278 174.600 0.035 0.000 1.336 28 S CA -0.615 57.597 58.200 0.021 0.000 0.993 28 S CB 0.788 63.999 63.200 0.018 0.000 0.923 28 S HN 0.637 nan 8.310 nan 0.000 0.567 29 D N 1.060 121.465 120.400 0.008 0.000 2.178 29 D HA -0.108 4.535 4.640 0.004 0.000 0.202 29 D C 1.381 177.706 176.300 0.041 0.000 0.974 29 D CA 1.013 55.021 54.000 0.014 0.000 0.841 29 D CB -0.283 40.503 40.800 -0.023 0.000 0.953 29 D HN 0.525 nan 8.370 nan 0.000 0.478 30 N N 1.173 119.885 118.700 0.020 0.000 2.142 30 N HA -0.117 4.626 4.740 0.004 0.000 0.186 30 N C 1.891 177.405 175.510 0.007 0.000 1.023 30 N CA 0.706 53.760 53.050 0.007 0.000 0.852 30 N CB -0.278 38.213 38.487 0.006 0.000 0.998 30 N HN 0.396 nan 8.380 nan 0.000 0.424 31 Q N -0.326 119.491 119.800 0.030 0.000 2.050 31 Q HA -0.091 4.251 4.340 0.004 0.000 0.202 31 Q C 1.817 177.829 176.000 0.021 0.000 0.980 31 Q CA 1.057 56.877 55.803 0.028 0.000 0.840 31 Q CB -0.240 28.527 28.738 0.048 0.000 0.898 31 Q HN 0.325 nan 8.270 nan 0.000 0.424 32 F N 1.691 121.598 119.950 -0.070 0.000 2.134 32 F HA -0.211 4.318 4.527 0.004 0.000 0.299 32 F C 2.283 178.010 175.800 -0.121 0.000 1.097 32 F CA 1.757 59.696 58.000 -0.102 0.000 1.264 32 F CB -0.004 38.899 39.000 -0.161 0.000 1.001 32 F HN 0.071 nan 8.300 nan 0.000 0.479 33 E N -0.159 120.003 120.200 -0.064 0.000 2.085 33 E HA -0.294 4.059 4.350 0.004 0.000 0.194 33 E C 2.163 178.519 176.600 -0.407 0.000 0.994 33 E CA 1.634 57.872 56.400 -0.270 0.000 0.801 33 E CB -0.238 29.329 29.700 -0.222 0.000 0.743 33 E HN 0.606 nan 8.360 nan 0.000 0.453 34 Q N -0.068 119.604 119.800 -0.213 0.000 2.084 34 Q HA -0.177 4.165 4.340 0.004 0.000 0.202 34 Q C 2.347 178.281 176.000 -0.111 0.000 0.978 34 Q CA 1.365 57.096 55.803 -0.120 0.000 0.844 34 Q CB -0.120 28.588 28.738 -0.049 0.000 0.898 34 Q HN 0.301 nan 8.270 nan 0.000 0.426 35 L N -0.274 120.846 121.223 -0.173 0.000 2.017 35 L HA -0.207 4.135 4.340 0.004 0.000 0.208 35 L C 2.202 178.992 176.870 -0.132 0.000 1.073 35 L CA 1.807 56.556 54.840 -0.151 0.000 0.745 35 L CB -0.816 41.129 42.059 -0.190 0.000 0.894 35 L HN 0.220 nan 8.230 nan 0.000 0.432 36 Y N 0.008 120.030 120.300 -0.463 0.000 2.128 36 Y HA -0.319 4.233 4.550 0.003 0.000 0.284 36 Y C 2.604 178.516 175.900 0.021 0.000 1.154 36 Y CA 2.369 60.310 58.100 -0.264 0.000 1.149 36 Y CB -0.671 37.476 38.460 -0.521 0.000 0.976 36 Y HN 0.452 nan 8.280 nan 0.000 0.505 37 H N -1.107 117.845 119.070 -0.196 0.000 2.423 37 H HA -0.042 4.516 4.556 0.004 0.000 0.297 37 H C 2.243 177.449 175.328 -0.203 0.000 1.075 37 H CA 0.337 56.243 56.048 -0.237 0.000 1.342 37 H CB 0.027 29.738 29.762 -0.085 0.000 1.395 37 H HN 0.486 nan 8.280 nan 0.000 0.530 38 A N 0.668 123.492 122.820 0.007 0.000 1.898 38 A HA -0.106 4.216 4.320 0.004 0.000 0.216 38 A C 2.584 180.160 177.584 -0.012 0.000 1.181 38 A CA 1.137 53.203 52.037 0.049 0.000 0.620 38 A CB -0.655 18.383 19.000 0.063 0.000 0.819 38 A HN 0.182 nan 8.150 nan 0.000 0.442 39 V N 0.281 120.142 119.914 -0.087 0.000 2.295 39 V HA -0.212 3.910 4.120 0.004 0.000 0.246 39 V C 2.541 178.539 176.094 -0.159 0.000 1.049 39 V CA 1.557 63.782 62.300 -0.125 0.000 1.024 39 V CB -0.669 31.085 31.823 -0.115 0.000 0.648 39 V HN 0.485 nan 8.190 nan 0.000 0.447 40 L N -0.143 120.925 121.223 -0.258 0.000 2.012 40 L HA -0.184 4.158 4.340 0.004 0.000 0.210 40 L C 2.595 179.295 176.870 -0.283 0.000 1.073 40 L CA 2.187 56.842 54.840 -0.308 0.000 0.748 40 L CB -1.217 40.581 42.059 -0.436 0.000 0.891 40 L HN 0.383 nan 8.230 nan 0.000 0.431 41 R N -0.968 119.358 120.500 -0.290 0.000 2.061 41 R HA -0.137 4.205 4.340 0.004 0.000 0.230 41 R C 2.107 178.169 176.300 -0.398 0.000 1.140 41 R CA 1.200 57.071 56.100 -0.381 0.000 0.940 41 R CB -0.079 29.915 30.300 -0.510 0.000 0.839 41 R HN 0.437 nan 8.270 nan 0.000 0.429 42 H N 0.082 119.098 119.070 -0.089 0.000 2.539 42 H HA 0.102 4.660 4.556 0.004 0.000 0.267 42 H C 0.701 175.979 175.328 -0.083 0.000 0.982 42 H CA 0.904 56.909 56.048 -0.071 0.000 1.146 42 H CB 0.590 30.300 29.762 -0.088 0.000 1.382 42 H HN 0.354 nan 8.280 nan 0.000 0.577 43 Q N -0.981 118.805 119.800 -0.025 0.000 2.454 43 Q HA -0.191 4.151 4.340 0.004 0.000 0.167 43 Q C 0.201 176.147 176.000 -0.089 0.000 2.377 43 Q CA 1.683 57.480 55.803 -0.010 0.000 0.877 43 Q CB -0.906 27.869 28.738 0.062 0.000 0.837 43 Q HN 0.255 nan 8.270 nan 0.000 0.783 44 V N 0.249 120.017 119.914 -0.244 0.000 2.777 44 V HA 0.728 4.850 4.120 0.004 0.000 0.306 44 V C -1.339 174.290 176.094 -0.775 0.000 1.112 44 V CA -0.129 61.801 62.300 -0.618 0.000 0.917 44 V CB 2.143 33.273 31.823 -1.155 0.000 1.018 44 V HN 0.349 nan 8.190 nan 0.000 0.426 45 V N 3.685 123.051 119.914 -0.914 0.000 2.914 45 V HA 0.813 4.935 4.120 0.004 0.000 0.314 45 V C -1.235 174.139 176.094 -1.200 0.000 1.084 45 V CA -0.810 60.993 62.300 -0.829 0.000 0.963 45 V CB 1.946 33.538 31.823 -0.385 0.000 1.025 45 V HN 0.710 nan 8.190 nan 0.000 0.432 46 F N 2.838 122.461 119.950 -0.545 0.000 2.540 46 F HA 0.862 5.391 4.527 0.003 0.000 0.317 46 F C -0.609 174.971 175.800 -0.367 0.000 1.104 46 F CA -0.816 56.760 58.000 -0.707 0.000 0.913 46 F CB 2.017 40.045 39.000 -1.621 0.000 1.170 46 F HN 0.334 nan 8.300 nan 0.000 0.450 47 L N 3.862 125.060 121.223 -0.040 0.000 2.381 47 L HA 0.614 4.956 4.340 0.004 0.000 0.274 47 L C -0.228 176.727 176.870 0.141 0.000 0.988 47 L CA -0.634 54.235 54.840 0.047 0.000 0.824 47 L CB 1.802 43.883 42.059 0.036 0.000 1.263 47 L HN 0.538 nan 8.230 nan 0.000 0.410 48 R N 1.535 122.139 120.500 0.172 0.000 2.674 48 R HA 0.445 4.787 4.340 0.004 0.000 0.266 48 R C -0.776 175.611 176.300 0.145 0.000 1.016 48 R CA -0.899 55.327 56.100 0.210 0.000 1.062 48 R CB 0.758 31.194 30.300 0.228 0.000 1.142 48 R HN 0.653 nan 8.270 nan 0.000 0.517 49 D N 1.538 122.021 120.400 0.139 0.000 2.705 49 D HA -0.126 4.516 4.640 0.004 0.000 0.240 49 D C -0.700 175.656 176.300 0.093 0.000 1.137 49 D CA 0.988 55.050 54.000 0.102 0.000 0.677 49 D CB -0.443 40.405 40.800 0.081 0.000 1.049 49 D HN 0.411 nan 8.370 nan 0.000 0.427 50 Q N -0.519 119.345 119.800 0.107 0.000 2.788 50 Q HA 0.482 4.824 4.340 0.004 0.000 0.261 50 Q C 0.009 176.063 176.000 0.091 0.000 1.029 50 Q CA -0.381 55.479 55.803 0.096 0.000 0.848 50 Q CB 1.312 30.113 28.738 0.106 0.000 1.185 50 Q HN 0.354 nan 8.270 nan 0.000 0.482 51 A N 3.388 126.252 122.820 0.074 0.000 2.906 51 A HA 0.336 4.658 4.320 0.004 0.000 0.289 51 A C 0.567 178.189 177.584 0.064 0.000 1.675 51 A CA -0.194 51.881 52.037 0.063 0.000 1.372 51 A CB -0.977 18.054 19.000 0.051 0.000 1.091 51 A HN 0.675 nan 8.150 nan 0.000 0.579 52 I N -0.578 120.037 120.570 0.075 0.000 2.793 52 I HA 0.747 4.919 4.170 0.004 0.000 0.313 52 I C 0.476 176.648 176.117 0.092 0.000 0.998 52 I CA -0.653 60.696 61.300 0.081 0.000 1.140 52 I CB 1.794 39.849 38.000 0.092 0.000 1.327 52 I HN 0.359 nan 8.210 nan 0.000 0.491 53 T N 0.114 114.722 114.554 0.090 0.000 2.902 53 T HA 0.456 4.809 4.350 0.004 0.000 0.280 53 T C -2.045 172.727 174.700 0.120 0.000 0.992 53 T CA -1.749 60.413 62.100 0.103 0.000 1.015 53 T CB 1.444 70.358 68.868 0.075 0.000 1.044 53 T HN 0.448 nan 8.240 nan 0.000 0.520 54 P HA -0.159 nan 4.420 nan 0.000 0.215 54 P C 2.049 179.385 177.300 0.061 0.000 1.153 54 P CA 1.041 64.194 63.100 0.088 0.000 0.853 54 P CB -0.006 31.700 31.700 0.010 0.000 0.788 55 Q N 0.153 119.985 119.800 0.053 0.000 2.096 55 Q HA -0.236 4.107 4.340 0.004 0.000 0.204 55 Q C 1.896 177.924 176.000 0.047 0.000 0.982 55 Q CA 1.722 57.550 55.803 0.041 0.000 0.850 55 Q CB -1.347 27.412 28.738 0.035 0.000 0.901 55 Q HN 0.415 nan 8.270 nan 0.000 0.422 56 Q N 0.566 120.401 119.800 0.058 0.000 2.172 56 Q HA -0.112 4.230 4.340 0.004 0.000 0.200 56 Q C 2.217 178.264 176.000 0.078 0.000 0.964 56 Q CA 1.248 57.089 55.803 0.063 0.000 0.855 56 Q CB -0.031 28.747 28.738 0.066 0.000 0.918 56 Q HN 0.526 nan 8.270 nan 0.000 0.444 57 Q N 0.842 120.695 119.800 0.088 0.000 2.079 57 Q HA -0.173 4.170 4.340 0.004 0.000 0.200 57 Q C 2.204 178.258 176.000 0.090 0.000 0.974 57 Q CA 0.969 56.831 55.803 0.099 0.000 0.840 57 Q CB 0.065 28.870 28.738 0.111 0.000 0.898 57 Q HN 0.172 nan 8.270 nan 0.000 0.430 58 R N -0.039 120.502 120.500 0.069 0.000 2.075 58 R HA -0.124 4.218 4.340 0.004 0.000 0.232 58 R C 2.024 178.360 176.300 0.060 0.000 1.126 58 R CA 1.248 57.382 56.100 0.058 0.000 0.963 58 R CB -0.383 29.938 30.300 0.035 0.000 0.858 58 R HN 0.296 nan 8.270 nan 0.000 0.435 59 A N 1.706 124.556 122.820 0.050 0.000 1.883 59 A HA -0.202 4.120 4.320 0.004 0.000 0.217 59 A C 2.123 179.738 177.584 0.051 0.000 1.186 59 A CA 1.503 53.559 52.037 0.031 0.000 0.624 59 A CB -0.696 18.317 19.000 0.023 0.000 0.822 59 A HN 0.400 nan 8.150 nan 0.000 0.444 60 L N -0.301 120.986 121.223 0.108 0.000 2.017 60 L HA -0.050 4.292 4.340 0.004 0.000 0.208 60 L C 2.681 179.748 176.870 0.329 0.000 1.073 60 L CA 2.329 57.290 54.840 0.202 0.000 0.745 60 L CB -0.907 41.291 42.059 0.233 0.000 0.894 60 L HN 0.346 nan 8.230 nan 0.000 0.432 61 A N -1.094 121.886 122.820 0.266 0.000 1.902 61 A HA -0.267 4.055 4.320 0.004 0.000 0.217 61 A C 2.169 179.927 177.584 0.289 0.000 1.181 61 A CA 1.801 54.021 52.037 0.304 0.000 0.623 61 A CB -0.656 18.421 19.000 0.129 0.000 0.818 61 A HN 0.676 nan 8.150 nan 0.000 0.443 62 Q N -0.698 119.185 119.800 0.139 0.000 2.297 62 Q HA -0.137 4.206 4.340 0.004 0.000 0.208 62 Q C 1.979 177.981 176.000 0.004 0.000 0.981 62 Q CA 1.136 56.977 55.803 0.063 0.000 0.876 62 Q CB -0.164 28.579 28.738 0.008 0.000 0.921 62 Q HN 0.619 nan 8.270 nan 0.000 0.446 63 R N -0.744 119.721 120.500 -0.060 0.000 2.280 63 R HA -0.034 4.308 4.340 0.004 0.000 0.207 63 R C 1.082 177.224 176.300 -0.263 0.000 1.043 63 R CA 0.641 56.515 56.100 -0.377 0.000 1.006 63 R CB 0.125 29.876 30.300 -0.915 0.000 0.885 63 R HN 0.234 nan 8.270 nan 0.000 0.467 64 F N -0.345 119.670 119.950 0.109 0.000 2.698 64 F HA 0.257 4.787 4.527 0.004 0.000 0.295 64 F C 1.400 177.240 175.800 0.066 0.000 1.124 64 F CA 0.577 58.675 58.000 0.164 0.000 1.426 64 F CB 0.789 39.900 39.000 0.186 0.000 1.120 64 F HN 0.085 nan 8.300 nan 0.000 0.583 65 G N -0.446 108.460 108.800 0.177 0.000 2.357 65 G HA2 0.002 3.965 3.960 0.004 0.000 0.289 65 G HA3 0.002 3.965 3.960 0.004 0.000 0.289 65 G C -1.388 173.558 174.900 0.077 0.000 1.302 65 G CA -1.231 43.927 45.100 0.098 0.000 0.936 65 G HN -0.203 nan 8.290 nan 0.000 0.513 66 E N 0.083 120.314 120.200 0.052 0.000 2.502 66 E HA 0.243 4.595 4.350 0.004 0.000 0.261 66 E C 0.201 176.838 176.600 0.062 0.000 0.974 66 E CA 0.372 56.798 56.400 0.044 0.000 0.936 66 E CB 0.769 30.490 29.700 0.034 0.000 0.926 66 E HN 0.442 nan 8.360 nan 0.000 0.459 67 L N 2.197 123.457 121.223 0.060 0.000 2.331 67 L HA 0.259 4.601 4.340 0.004 0.000 0.275 67 L C 0.285 177.220 176.870 0.109 0.000 1.022 67 L CA -1.022 53.866 54.840 0.079 0.000 0.812 67 L CB 1.066 43.161 42.059 0.060 0.000 1.257 67 L HN 0.502 nan 8.230 nan 0.000 0.435 68 H N 2.376 121.461 119.070 0.026 0.000 2.610 68 H HA 0.417 4.976 4.556 0.004 0.000 0.336 68 H C -0.756 174.601 175.328 0.047 0.000 1.087 68 H CA -0.054 56.011 56.048 0.029 0.000 1.405 68 H CB 0.804 30.593 29.762 0.045 0.000 1.460 68 H HN 0.358 nan 8.280 nan 0.000 0.538 69 I N 5.833 126.112 120.570 -0.485 0.000 2.337 69 I HA 0.078 4.251 4.170 0.004 0.000 0.285 69 I C 0.086 175.799 176.117 -0.674 0.000 1.041 69 I CA -0.581 60.489 61.300 -0.383 0.000 1.199 69 I CB 0.280 38.152 38.000 -0.213 0.000 1.370 69 I HN 0.571 nan 8.210 nan 0.000 0.470 70 H N 8.316 127.079 119.070 -0.512 0.000 2.929 70 H HA 0.095 4.653 4.556 0.003 0.000 0.317 70 H C -1.697 173.579 175.328 -0.087 0.000 1.031 70 H CA -0.917 54.984 56.048 -0.244 0.000 1.466 70 H CB 1.508 31.356 29.762 0.142 0.000 1.482 70 H HN 0.384 nan 8.280 nan 0.000 0.561 71 P HA -0.071 nan 4.420 nan 0.000 0.225 71 P C 0.983 178.361 177.300 0.131 0.000 1.156 71 P CA 0.475 63.583 63.100 0.014 0.000 0.787 71 P CB 0.735 32.398 31.700 -0.062 0.000 0.802 72 V N -3.609 116.509 119.914 0.340 0.000 2.996 72 V HA 0.093 4.216 4.120 0.004 0.000 0.235 72 V C 0.534 176.700 176.094 0.120 0.000 1.205 72 V CA 0.057 62.458 62.300 0.167 0.000 1.225 72 V CB -0.780 31.064 31.823 0.035 0.000 0.995 72 V HN -0.140 nan 8.190 nan 0.000 0.484 73 Y N 1.989 122.321 120.300 0.052 0.000 2.597 73 Y HA 0.276 4.828 4.550 0.004 0.000 0.336 73 Y C -1.932 173.979 175.900 0.020 0.000 1.216 73 Y CA -2.570 55.465 58.100 -0.108 0.000 1.463 73 Y CB -0.753 37.475 38.460 -0.387 0.000 1.303 73 Y HN 0.167 nan 8.280 nan 0.000 0.576 74 P HA 0.048 nan 4.420 nan 0.000 0.269 74 P C -0.725 176.609 177.300 0.057 0.000 1.209 74 P CA 0.128 63.270 63.100 0.069 0.000 0.776 74 P CB 0.400 32.107 31.700 0.012 0.000 0.876 75 H N 0.401 119.482 119.070 0.018 0.000 2.533 75 H HA 0.696 5.253 4.556 0.003 0.000 0.343 75 H C -0.453 174.829 175.328 -0.076 0.000 1.160 75 H CA -1.361 54.669 56.048 -0.029 0.000 1.218 75 H CB 0.839 30.592 29.762 -0.015 0.000 1.566 75 H HN 0.407 nan 8.280 nan 0.000 0.522 76 A N 2.202 124.968 122.820 -0.089 0.000 2.425 76 A HA 0.079 4.401 4.320 0.004 0.000 0.242 76 A C 0.797 178.363 177.584 -0.030 0.000 1.077 76 A CA 0.229 52.147 52.037 -0.198 0.000 0.781 76 A CB -0.216 18.508 19.000 -0.461 0.000 1.020 76 A HN 0.974 nan 8.150 nan 0.000 0.494 77 E N 0.773 120.957 120.200 -0.027 0.000 3.691 77 E HA -0.328 4.024 4.350 0.004 0.000 0.472 77 E C 1.007 177.659 176.600 0.087 0.000 1.682 77 E CA 1.730 58.143 56.400 0.023 0.000 1.472 77 E CB -0.935 28.788 29.700 0.038 0.000 1.281 77 E HN 0.920 nan 8.360 nan 0.000 0.372 78 G N 0.199 109.051 108.800 0.087 0.000 4.294 78 G HA2 0.422 4.384 3.960 0.004 0.000 0.301 78 G HA3 0.422 4.384 3.960 0.004 0.000 0.301 78 G C -0.793 174.153 174.900 0.076 0.000 1.321 78 G CA -0.272 44.890 45.100 0.102 0.000 1.190 78 G HN 0.119 nan 8.290 nan 0.000 0.600 79 V N 0.691 120.671 119.914 0.109 0.000 2.385 79 V HA 0.170 4.293 4.120 0.004 0.000 0.277 79 V C 0.029 176.127 176.094 0.006 0.000 1.012 79 V CA -0.795 61.527 62.300 0.035 0.000 0.832 79 V CB 1.387 33.224 31.823 0.023 0.000 1.028 79 V HN 0.206 nan 8.190 nan 0.000 0.436 80 D N 2.228 122.543 120.400 -0.143 0.000 2.263 80 D HA -0.118 4.524 4.640 0.004 0.000 0.208 80 D C 1.569 177.807 176.300 -0.104 0.000 0.971 80 D CA 1.075 54.909 54.000 -0.278 0.000 0.867 80 D CB 0.359 40.973 40.800 -0.310 0.000 0.929 80 D HN 0.620 nan 8.370 nan 0.000 0.492 81 E N -0.347 119.824 120.200 -0.048 0.000 2.481 81 E HA 0.067 4.419 4.350 0.004 0.000 0.195 81 E C 0.213 176.826 176.600 0.022 0.000 1.047 81 E CA 0.186 56.579 56.400 -0.011 0.000 0.867 81 E CB 0.493 30.194 29.700 0.002 0.000 0.858 81 E HN 0.178 nan 8.360 nan 0.000 0.513 82 I N 1.864 122.444 120.570 0.017 0.000 2.354 82 I HA 0.268 4.440 4.170 0.004 0.000 0.286 82 I C -0.010 176.101 176.117 -0.009 0.000 1.007 82 I CA -0.780 60.517 61.300 -0.005 0.000 1.167 82 I CB 0.689 38.651 38.000 -0.063 0.000 1.320 82 I HN -0.069 nan 8.210 nan 0.000 0.458 83 I N 6.186 126.768 120.570 0.020 0.000 2.428 83 I HA 0.224 4.396 4.170 0.004 0.000 0.289 83 I C 0.070 176.159 176.117 -0.047 0.000 1.019 83 I CA -0.679 60.632 61.300 0.020 0.000 1.351 83 I CB 1.605 39.631 38.000 0.043 0.000 1.412 83 I HN 0.143 nan 8.210 nan 0.000 0.513 84 V N 7.639 127.522 119.914 -0.051 0.000 2.348 84 V HA 0.250 4.372 4.120 0.004 0.000 0.270 84 V C 0.085 176.146 176.094 -0.055 0.000 1.037 84 V CA -0.453 61.852 62.300 0.008 0.000 0.872 84 V CB 0.832 32.663 31.823 0.013 0.000 1.002 84 V HN 0.430 nan 8.190 nan 0.000 0.464 85 L N 4.721 125.908 121.223 -0.059 0.000 2.272 85 L HA 0.490 4.833 4.340 0.004 0.000 0.284 85 L C -0.152 176.668 176.870 -0.082 0.000 1.045 85 L CA -0.100 54.645 54.840 -0.158 0.000 0.842 85 L CB 0.773 42.729 42.059 -0.171 0.000 1.224 85 L HN 0.498 nan 8.230 nan 0.000 0.430 86 D N 2.943 123.302 120.400 -0.069 0.000 2.460 86 D HA 0.234 4.876 4.640 0.004 0.000 0.232 86 D C -0.305 175.909 176.300 -0.142 0.000 1.079 86 D CA -0.152 53.830 54.000 -0.030 0.000 0.864 86 D CB 1.295 42.125 40.800 0.051 0.000 1.048 86 D HN 0.458 nan 8.370 nan 0.000 0.523 87 T N 1.122 115.617 114.554 -0.099 0.000 2.859 87 T HA 0.809 5.162 4.350 0.004 0.000 0.281 87 T C -0.146 174.522 174.700 -0.052 0.000 1.005 87 T CA -0.570 61.435 62.100 -0.159 0.000 1.025 87 T CB 1.816 70.707 68.868 0.039 0.000 0.977 87 T HN 0.608 nan 8.240 nan 0.000 0.458 88 H N -0.116 118.999 119.070 0.074 0.000 2.865 88 H HA 0.443 5.001 4.556 0.003 0.000 0.265 88 H C 0.445 175.777 175.328 0.007 0.000 1.477 88 H CA -0.993 55.090 56.048 0.057 0.000 1.157 88 H CB -0.557 29.235 29.762 0.050 0.000 1.858 88 H HN 0.284 nan 8.280 nan 0.000 0.594 89 N N -0.021 118.833 118.700 0.257 0.000 2.137 89 N HA -0.130 4.612 4.740 0.004 0.000 0.190 89 N C 0.297 175.907 175.510 0.167 0.000 1.017 89 N CA 1.686 54.818 53.050 0.137 0.000 0.859 89 N CB -0.241 38.294 38.487 0.080 0.000 1.002 89 N HN 0.540 nan 8.380 nan 0.000 0.428 90 D N -0.461 120.173 120.400 0.389 0.000 2.340 90 D HA 0.015 4.657 4.640 0.004 0.000 0.220 90 D C -0.059 176.321 176.300 0.133 0.000 1.039 90 D CA 0.367 54.522 54.000 0.258 0.000 0.866 90 D CB -0.137 40.820 40.800 0.262 0.000 0.913 90 D HN 0.187 nan 8.370 nan 0.000 0.523 91 N N 0.392 119.050 118.700 -0.069 0.000 2.785 91 N HA 0.143 4.886 4.740 0.004 0.000 0.224 91 N C -3.017 172.377 175.510 -0.192 0.000 1.448 91 N CA -1.153 51.785 53.050 -0.187 0.000 0.748 91 N CB 0.947 39.229 38.487 -0.342 0.000 1.385 91 N HN -0.285 nan 8.380 nan 0.000 0.538 92 P HA 0.141 nan 4.420 nan 0.000 0.264 92 P C -2.509 174.711 177.300 -0.133 0.000 1.183 92 P CA -0.465 62.560 63.100 -0.125 0.000 0.763 92 P CB 0.183 31.819 31.700 -0.107 0.000 0.807 93 P HA 0.022 nan 4.420 nan 0.000 0.266 93 P C -0.303 176.900 177.300 -0.161 0.000 1.195 93 P CA 0.576 63.597 63.100 -0.132 0.000 0.768 93 P CB 0.228 31.824 31.700 -0.172 0.000 0.838 94 D N -0.844 119.462 120.400 -0.157 0.000 2.636 94 D HA 0.057 4.699 4.640 0.004 0.000 0.270 94 D C 0.132 176.257 176.300 -0.292 0.000 1.430 94 D CA -0.144 53.728 54.000 -0.213 0.000 0.796 94 D CB -0.873 39.819 40.800 -0.180 0.000 1.117 94 D HN -0.004 nan 8.370 nan 0.000 0.480 95 N N 1.159 119.692 118.700 -0.279 0.000 2.235 95 N HA 0.009 4.751 4.740 0.004 0.000 0.209 95 N C -0.303 174.897 175.510 -0.516 0.000 1.122 95 N CA 0.157 52.997 53.050 -0.351 0.000 0.845 95 N CB 0.337 38.737 38.487 -0.146 0.000 1.004 95 N HN 0.394 nan 8.380 nan 0.000 0.499 96 D N 0.621 120.655 120.400 -0.609 0.000 2.801 96 D HA 0.019 4.662 4.640 0.004 0.000 0.232 96 D C -0.471 175.030 176.300 -1.333 0.000 1.128 96 D CA -0.293 53.050 54.000 -1.094 0.000 1.003 96 D CB -1.023 39.440 40.800 -0.562 0.000 1.110 96 D HN 0.264 nan 8.370 nan 0.000 0.477 97 N N -1.527 116.423 118.700 -1.250 0.000 2.405 97 N HA 0.341 5.084 4.740 0.004 0.000 0.274 97 N C -1.650 173.630 175.510 -0.383 0.000 1.170 97 N CA -0.998 51.666 53.050 -0.644 0.000 0.848 97 N CB 0.297 38.536 38.487 -0.414 0.000 1.629 97 N HN 0.038 nan 8.380 nan 0.000 0.481 98 W N 1.962 123.289 121.300 0.045 0.000 2.419 98 W HA 0.287 4.949 4.660 0.004 0.000 0.312 98 W C 0.297 176.754 176.519 -0.104 0.000 1.323 98 W CA 0.493 57.841 57.345 0.005 0.000 1.293 98 W CB 0.306 29.772 29.460 0.009 0.000 1.324 98 W HN 0.509 nan 8.180 nan 0.000 0.512 99 H N 0.402 119.418 119.070 -0.090 0.000 3.016 99 H HA 0.542 5.100 4.556 0.004 0.000 0.362 99 H C -1.328 173.962 175.328 -0.063 0.000 1.233 99 H CA -1.164 54.799 56.048 -0.141 0.000 1.124 99 H CB 1.236 30.822 29.762 -0.293 0.000 1.850 99 H HN 0.022 nan 8.280 nan 0.000 0.549 100 T N 2.289 116.933 114.554 0.149 0.000 2.797 100 T HA 0.140 4.492 4.350 0.004 0.000 0.279 100 T C -0.470 174.488 174.700 0.430 0.000 0.991 100 T CA -0.715 61.518 62.100 0.223 0.000 0.979 100 T CB 0.844 69.797 68.868 0.141 0.000 0.943 100 T HN 0.429 nan 8.240 nan 0.000 0.444 101 D N 2.407 123.118 120.400 0.518 0.000 2.531 101 D HA 0.006 4.649 4.640 0.004 0.000 0.239 101 D C 0.736 177.222 176.300 0.311 0.000 1.144 101 D CA 0.370 54.697 54.000 0.546 0.000 0.869 101 D CB 0.419 41.548 40.800 0.549 0.000 1.160 101 D HN 0.448 nan 8.370 nan 0.000 0.484 102 V N 2.897 122.966 119.914 0.258 0.000 5.746 102 V HA -0.275 3.847 4.120 0.004 0.000 0.220 102 V C 1.813 177.611 176.094 -0.493 0.000 0.688 102 V CA 1.653 63.722 62.300 -0.386 0.000 0.550 102 V CB -2.083 29.457 31.823 -0.470 0.000 0.219 102 V HN 0.823 nan 8.190 nan 0.000 0.512 103 T N -2.150 112.252 114.554 -0.254 0.000 3.129 103 T HA 0.088 4.440 4.350 0.004 0.000 0.251 103 T C 0.953 175.632 174.700 -0.034 0.000 1.117 103 T CA 0.847 62.868 62.100 -0.131 0.000 1.034 103 T CB -0.331 68.552 68.868 0.024 0.000 0.968 103 T HN 0.870 nan 8.240 nan 0.000 0.526 104 F N 1.849 121.677 119.950 -0.202 0.000 2.811 104 F HA 0.443 4.972 4.527 0.004 0.000 0.301 104 F C 0.505 176.305 175.800 0.000 0.000 1.151 104 F CA -1.699 56.266 58.000 -0.059 0.000 1.412 104 F CB -0.760 38.136 39.000 -0.172 0.000 1.113 104 F HN 0.278 nan 8.300 nan 0.000 0.579 105 I N -1.973 118.433 120.570 -0.274 0.000 2.982 105 I HA 0.453 4.625 4.170 0.004 0.000 0.312 105 I C 1.331 177.464 176.117 0.027 0.000 1.041 105 I CA -0.893 60.315 61.300 -0.153 0.000 1.053 105 I CB 1.643 39.454 38.000 -0.315 0.000 1.248 105 I HN -0.031 nan 8.210 nan 0.000 0.471 106 E N 1.169 121.377 120.200 0.013 0.000 2.153 106 E HA -0.147 4.205 4.350 0.004 0.000 0.194 106 E C 0.307 176.987 176.600 0.133 0.000 0.988 106 E CA 1.649 58.094 56.400 0.075 0.000 0.811 106 E CB 0.179 29.886 29.700 0.012 0.000 0.746 106 E HN 0.830 nan 8.360 nan 0.000 0.466 107 T N -0.293 114.277 114.554 0.028 0.000 3.241 107 T HA 0.427 4.779 4.350 0.004 0.000 0.387 107 T C -2.719 171.947 174.700 -0.056 0.000 1.451 107 T CA -2.108 59.992 62.100 0.000 0.000 1.363 107 T CB 1.290 70.152 68.868 -0.011 0.000 1.074 107 T HN -0.144 nan 8.240 nan 0.000 0.598 108 P HA 0.234 nan 4.420 nan 0.000 0.268 108 P C -2.484 174.794 177.300 -0.037 0.000 1.208 108 P CA -0.991 62.060 63.100 -0.081 0.000 0.777 108 P CB -0.371 31.308 31.700 -0.034 0.000 0.875 109 P HA -0.111 nan 4.420 nan 0.000 0.264 109 P C 0.357 177.667 177.300 0.017 0.000 1.179 109 P CA 0.706 63.802 63.100 -0.007 0.000 0.763 109 P CB 0.286 31.998 31.700 0.020 0.000 0.806 110 A N 2.921 125.738 122.820 -0.005 0.000 2.016 110 A HA 0.368 4.690 4.320 0.004 0.000 0.217 110 A C 1.101 178.670 177.584 -0.025 0.000 1.162 110 A CA 1.859 53.894 52.037 -0.003 0.000 0.662 110 A CB -0.680 18.333 19.000 0.020 0.000 0.812 110 A HN 0.655 nan 8.150 nan 0.000 0.450 111 G N -3.202 105.531 108.800 -0.113 0.000 2.427 111 G HA2 0.659 4.621 3.960 0.004 0.000 0.306 111 G HA3 0.659 4.621 3.960 0.004 0.000 0.306 111 G C -1.258 173.331 174.900 -0.518 0.000 1.280 111 G CA 0.128 45.030 45.100 -0.331 0.000 0.837 111 G HN 1.329 nan 8.290 nan 0.000 0.482 112 A N -1.109 121.153 122.820 -0.930 0.000 2.601 112 A HA 0.790 5.112 4.320 0.004 0.000 0.291 112 A C -1.687 175.398 177.584 -0.830 0.000 1.075 112 A CA -0.533 50.984 52.037 -0.866 0.000 0.671 112 A CB 1.103 19.468 19.000 -1.059 0.000 1.277 112 A HN 1.030 nan 8.150 nan 0.000 0.417 113 I N 1.150 121.453 120.570 -0.443 0.000 2.439 113 I HA 0.405 4.577 4.170 0.004 0.000 0.285 113 I C -1.338 174.760 176.117 -0.032 0.000 1.021 113 I CA -0.619 60.547 61.300 -0.223 0.000 1.091 113 I CB 1.698 39.622 38.000 -0.127 0.000 1.242 113 I HN 0.519 nan 8.210 nan 0.000 0.439 114 L N 6.618 127.936 121.223 0.158 0.000 2.322 114 L HA 0.809 5.151 4.340 0.004 0.000 0.281 114 L C -0.282 176.746 176.870 0.263 0.000 1.014 114 L CA -0.190 54.818 54.840 0.281 0.000 0.815 114 L CB 1.556 43.958 42.059 0.572 0.000 1.247 114 L HN 0.671 nan 8.230 nan 0.000 0.421 115 A N 4.177 127.094 122.820 0.163 0.000 2.330 115 A HA 0.866 5.188 4.320 0.004 0.000 0.327 115 A C -0.524 177.062 177.584 0.002 0.000 1.155 115 A CA -0.267 51.851 52.037 0.136 0.000 0.803 115 A CB 1.167 20.239 19.000 0.121 0.000 1.208 115 A HN 0.960 nan 8.150 nan 0.000 0.477 116 A N 2.564 125.405 122.820 0.035 0.000 2.316 116 A HA 0.527 4.849 4.320 0.004 0.000 0.311 116 A C 0.724 178.258 177.584 -0.084 0.000 1.339 116 A CA -0.517 51.465 52.037 -0.093 0.000 0.960 116 A CB 0.164 19.215 19.000 0.085 0.000 1.152 116 A HN 0.723 nan 8.150 nan 0.000 0.547 117 K N 1.695 121.981 120.400 -0.191 0.000 2.063 117 K HA 0.131 4.453 4.320 0.004 0.000 0.204 117 K C 0.098 176.623 176.600 -0.126 0.000 1.039 117 K CA 1.137 57.297 56.287 -0.212 0.000 0.957 117 K CB 0.066 32.313 32.500 -0.421 0.000 0.764 117 K HN 0.791 nan 8.250 nan 0.000 0.447 118 E N 0.638 120.760 120.200 -0.130 0.000 2.263 118 E HA 0.436 4.788 4.350 0.004 0.000 0.268 118 E C -0.941 175.593 176.600 -0.111 0.000 0.884 118 E CA -0.295 56.053 56.400 -0.087 0.000 0.766 118 E CB 2.153 31.815 29.700 -0.063 0.000 1.196 118 E HN -0.035 nan 8.360 nan 0.000 0.416 119 L N 2.669 123.838 121.223 -0.090 0.000 2.323 119 L HA 0.614 4.956 4.340 0.004 0.000 0.265 119 L C -2.320 174.491 176.870 -0.098 0.000 1.012 119 L CA -2.271 52.493 54.840 -0.127 0.000 0.820 119 L CB 1.428 43.435 42.059 -0.086 0.000 1.334 119 L HN 0.299 nan 8.230 nan 0.000 0.427 120 P HA 0.108 nan 4.420 nan 0.000 0.274 120 P C 0.431 177.713 177.300 -0.029 0.000 1.246 120 P CA -0.448 62.614 63.100 -0.063 0.000 0.795 120 P CB 0.772 32.422 31.700 -0.083 0.000 1.006 121 S N -1.018 114.684 115.700 0.002 0.000 2.400 121 S HA -0.067 4.405 4.470 0.004 0.000 0.232 121 S C 0.880 175.481 174.600 0.003 0.000 1.025 121 S CA 1.488 59.690 58.200 0.003 0.000 0.993 121 S CB -0.597 62.609 63.200 0.010 0.000 0.808 121 S HN 0.659 nan 8.310 nan 0.000 0.478 122 T N -1.230 113.334 114.554 0.016 0.000 2.769 122 T HA 0.559 4.911 4.350 0.004 0.000 0.306 122 T C -0.260 174.472 174.700 0.054 0.000 1.400 122 T CA 0.441 62.553 62.100 0.021 0.000 1.007 122 T CB 0.994 69.872 68.868 0.017 0.000 1.392 122 T HN 1.528 nan 8.240 nan 0.000 0.500 123 G N 0.386 109.224 108.800 0.064 0.000 2.728 123 G HA2 0.375 4.337 3.960 0.004 0.000 0.294 123 G HA3 0.375 4.337 3.960 0.004 0.000 0.294 123 G C 0.855 175.833 174.900 0.130 0.000 1.342 123 G CA 0.734 45.910 45.100 0.126 0.000 0.866 123 G HN 2.351 nan 8.290 nan 0.000 0.534 124 G N -1.085 107.865 108.800 0.250 0.000 2.143 124 G HA2 -0.080 3.882 3.960 0.004 0.000 0.248 124 G HA3 -0.080 3.882 3.960 0.004 0.000 0.248 124 G C 0.205 175.284 174.900 0.299 0.000 0.991 124 G CA 1.201 46.416 45.100 0.192 0.000 0.689 124 G HN 1.438 nan 8.290 nan 0.000 0.522 125 D N 0.698 121.258 120.400 0.266 0.000 2.449 125 D HA 0.441 5.083 4.640 0.004 0.000 0.236 125 D C 0.767 177.247 176.300 0.300 0.000 1.149 125 D CA 1.086 55.239 54.000 0.255 0.000 0.878 125 D CB 0.645 41.501 40.800 0.093 0.000 1.198 125 D HN 0.148 nan 8.370 nan 0.000 0.446 126 T N 1.744 116.496 114.554 0.331 0.000 2.841 126 T HA 0.592 4.944 4.350 0.004 0.000 0.283 126 T C -0.370 174.344 174.700 0.022 0.000 1.000 126 T CA -0.668 61.521 62.100 0.149 0.000 0.977 126 T CB 0.913 69.946 68.868 0.275 0.000 0.979 126 T HN 0.030 nan 8.240 nan 0.000 0.446 127 L N 2.059 123.180 121.223 -0.169 0.000 2.342 127 L HA 0.643 4.985 4.340 0.004 0.000 0.271 127 L C -0.729 176.129 176.870 -0.020 0.000 1.008 127 L CA -0.660 54.228 54.840 0.080 0.000 0.818 127 L CB 1.502 43.635 42.059 0.123 0.000 1.296 127 L HN 0.561 nan 8.230 nan 0.000 0.427 128 W N 0.581 122.055 121.300 0.291 0.000 2.819 128 W HA 0.578 5.240 4.660 0.004 0.000 0.337 128 W C -0.438 176.273 176.519 0.320 0.000 1.077 128 W CA -0.562 56.953 57.345 0.282 0.000 1.226 128 W CB 2.509 32.044 29.460 0.125 0.000 1.419 128 W HN 0.326 nan 8.180 nan 0.000 0.502 129 T N 1.105 115.948 114.554 0.481 0.000 2.841 129 T HA 0.253 4.605 4.350 0.004 0.000 0.283 129 T C -0.586 174.249 174.700 0.224 0.000 1.000 129 T CA -0.215 62.032 62.100 0.245 0.000 0.977 129 T CB 1.424 70.235 68.868 -0.095 0.000 0.979 129 T HN 0.321 nan 8.240 nan 0.000 0.446 130 S N 2.966 118.779 115.700 0.187 0.000 2.422 130 S HA 0.397 4.870 4.470 0.004 0.000 0.283 130 S C 1.581 176.186 174.600 0.009 0.000 1.163 130 S CA -0.085 58.191 58.200 0.127 0.000 1.054 130 S CB 0.084 63.365 63.200 0.135 0.000 0.967 130 S HN 0.931 nan 8.310 nan 0.000 0.499 131 G N 4.858 113.702 108.800 0.073 0.000 2.443 131 G HA2 -0.064 3.898 3.960 0.004 0.000 0.219 131 G HA3 -0.064 3.898 3.960 0.004 0.000 0.219 131 G C 1.186 176.104 174.900 0.030 0.000 1.131 131 G CA 0.465 45.602 45.100 0.061 0.000 0.775 131 G HN 0.757 nan 8.290 nan 0.000 0.547 132 I N 1.106 121.692 120.570 0.026 0.000 2.193 132 I HA -0.103 4.069 4.170 0.004 0.000 0.240 132 I C 3.265 179.357 176.117 -0.042 0.000 1.084 132 I CA 0.950 62.264 61.300 0.023 0.000 1.365 132 I CB -0.205 37.806 38.000 0.019 0.000 1.064 132 I HN 0.223 nan 8.210 nan 0.000 0.410 133 A N 0.780 123.506 122.820 -0.157 0.000 1.902 133 A HA -0.169 4.153 4.320 0.004 0.000 0.217 133 A C 2.520 179.693 177.584 -0.684 0.000 1.181 133 A CA 1.871 53.688 52.037 -0.367 0.000 0.623 133 A CB -0.825 17.991 19.000 -0.306 0.000 0.818 133 A HN 0.442 nan 8.150 nan 0.000 0.443 134 A N -1.365 120.916 122.820 -0.899 0.000 1.902 134 A HA -0.113 4.209 4.320 0.004 0.000 0.217 134 A C 2.149 179.584 177.584 -0.248 0.000 1.181 134 A CA 1.702 53.073 52.037 -1.109 0.000 0.623 134 A CB -0.838 17.739 19.000 -0.704 0.000 0.818 134 A HN 0.773 nan 8.150 nan 0.000 0.443 135 Y N 0.776 120.962 120.300 -0.190 0.000 2.114 135 Y HA -0.188 4.365 4.550 0.004 0.000 0.284 135 Y C 2.286 178.161 175.900 -0.042 0.000 1.143 135 Y CA 2.175 60.246 58.100 -0.048 0.000 1.135 135 Y CB -0.149 38.301 38.460 -0.016 0.000 0.980 135 Y HN 0.310 nan 8.280 nan 0.000 0.499 136 E N 0.379 120.537 120.200 -0.069 0.000 2.209 136 E HA -0.187 4.165 4.350 0.004 0.000 0.196 136 E C 2.216 178.726 176.600 -0.150 0.000 0.993 136 E CA 1.059 57.385 56.400 -0.123 0.000 0.819 136 E CB -0.529 29.148 29.700 -0.040 0.000 0.745 136 E HN 0.601 nan 8.360 nan 0.000 0.477 137 A N 0.577 123.327 122.820 -0.116 0.000 2.167 137 A HA -0.019 4.303 4.320 0.004 0.000 0.214 137 A C 1.006 178.605 177.584 0.025 0.000 1.151 137 A CA 0.033 52.094 52.037 0.041 0.000 0.735 137 A CB -0.062 19.100 19.000 0.272 0.000 0.802 137 A HN 0.043 nan 8.150 nan 0.000 0.467 138 L N 0.952 122.107 121.223 -0.114 0.000 2.452 138 L HA 0.197 4.539 4.340 0.004 0.000 0.267 138 L C 1.267 178.055 176.870 -0.136 0.000 1.188 138 L CA 0.185 54.921 54.840 -0.173 0.000 0.821 138 L CB 0.775 42.707 42.059 -0.211 0.000 1.102 138 L HN 0.381 nan 8.230 nan 0.000 0.470 139 S N 1.235 116.874 115.700 -0.103 0.000 2.600 139 S HA 0.220 4.692 4.470 0.004 0.000 0.265 139 S C 1.338 175.934 174.600 -0.007 0.000 1.325 139 S CA -0.700 57.474 58.200 -0.043 0.000 1.002 139 S CB 0.832 64.017 63.200 -0.025 0.000 0.921 139 S HN 0.326 nan 8.310 nan 0.000 0.554 140 V N 2.249 122.159 119.914 -0.007 0.000 2.324 140 V HA -0.098 4.024 4.120 0.004 0.000 0.250 140 V C -0.676 175.430 176.094 0.018 0.000 1.060 140 V CA 1.981 64.280 62.300 -0.002 0.000 1.042 140 V CB -1.954 29.872 31.823 0.005 0.000 0.650 140 V HN 0.742 nan 8.190 nan 0.000 0.450 141 P HA -0.122 nan 4.420 nan 0.000 0.217 141 P C 1.590 178.871 177.300 -0.032 0.000 1.150 141 P CA 1.449 64.555 63.100 0.010 0.000 0.832 141 P CB -0.097 31.622 31.700 0.031 0.000 0.787 142 F N -0.462 119.418 119.950 -0.117 0.000 2.206 142 F HA -0.043 4.486 4.527 0.003 0.000 0.298 142 F C 2.360 178.100 175.800 -0.100 0.000 1.090 142 F CA 1.249 59.172 58.000 -0.129 0.000 1.323 142 F CB -0.465 38.428 39.000 -0.178 0.000 1.028 142 F HN -0.237 nan 8.300 nan 0.000 0.492 143 R N -0.092 120.426 120.500 0.031 0.000 2.081 143 R HA -0.177 4.165 4.340 0.004 0.000 0.235 143 R C 2.115 178.452 176.300 0.061 0.000 1.131 143 R CA 1.621 57.705 56.100 -0.027 0.000 0.960 143 R CB -0.539 29.670 30.300 -0.152 0.000 0.856 143 R HN 0.393 nan 8.270 nan 0.000 0.436 144 Q N 0.510 120.323 119.800 0.022 0.000 2.124 144 Q HA -0.123 4.220 4.340 0.004 0.000 0.202 144 Q C 2.267 178.245 176.000 -0.036 0.000 0.977 144 Q CA 0.992 56.802 55.803 0.013 0.000 0.850 144 Q CB -0.108 28.629 28.738 -0.002 0.000 0.901 144 Q HN 0.354 nan 8.270 nan 0.000 0.429 145 L N 0.700 121.864 121.223 -0.097 0.000 1.976 145 L HA -0.196 4.146 4.340 0.004 0.000 0.209 145 L C 2.124 178.930 176.870 -0.107 0.000 1.071 145 L CA 1.556 56.302 54.840 -0.156 0.000 0.746 145 L CB -0.281 41.577 42.059 -0.335 0.000 0.890 145 L HN 0.309 nan 8.230 nan 0.000 0.432 146 L N -0.424 120.759 121.223 -0.067 0.000 2.156 146 L HA -0.074 4.268 4.340 0.004 0.000 0.208 146 L C 1.236 178.059 176.870 -0.078 0.000 1.095 146 L CA 0.033 54.859 54.840 -0.023 0.000 0.770 146 L CB -0.457 41.645 42.059 0.073 0.000 0.914 146 L HN 0.137 nan 8.230 nan 0.000 0.439 147 S N 0.441 116.083 115.700 -0.098 0.000 2.509 147 S HA 0.310 4.782 4.470 0.004 0.000 0.287 147 S C 1.097 175.420 174.600 -0.462 0.000 1.248 147 S CA 0.624 58.595 58.200 -0.381 0.000 1.089 147 S CB 0.625 63.731 63.200 -0.157 0.000 0.900 147 S HN 0.596 nan 8.310 nan 0.000 0.496 148 G N 2.603 110.977 108.800 -0.710 0.000 2.232 148 G HA2 -0.194 3.768 3.960 0.004 0.000 0.226 148 G HA3 -0.194 3.768 3.960 0.004 0.000 0.226 148 G C 0.069 174.911 174.900 -0.097 0.000 0.996 148 G CA -0.425 44.506 45.100 -0.280 0.000 0.626 148 G HN 0.565 nan 8.290 nan 0.000 0.509 149 L N 0.443 121.607 121.223 -0.097 0.000 2.466 149 L HA 0.636 4.979 4.340 0.004 0.000 0.257 149 L C 1.067 177.957 176.870 0.034 0.000 1.189 149 L CA -0.443 54.386 54.840 -0.018 0.000 0.813 149 L CB 0.652 42.702 42.059 -0.016 0.000 1.118 149 L HN 0.166 nan 8.230 nan 0.000 0.471 150 R N 0.688 121.228 120.500 0.067 0.000 2.740 150 R HA 0.777 5.119 4.340 0.004 0.000 0.282 150 R C -1.113 175.268 176.300 0.136 0.000 0.969 150 R CA -0.660 55.512 56.100 0.119 0.000 0.918 150 R CB 2.066 32.429 30.300 0.105 0.000 1.175 150 R HN 0.708 nan 8.270 nan 0.000 0.464 151 A N 1.399 124.347 122.820 0.214 0.000 2.401 151 A HA 0.372 4.694 4.320 0.004 0.000 0.310 151 A C -1.060 176.700 177.584 0.293 0.000 1.075 151 A CA -0.675 51.487 52.037 0.208 0.000 0.746 151 A CB 1.540 20.658 19.000 0.196 0.000 1.277 151 A HN 0.781 nan 8.150 nan 0.000 0.425 152 E N 1.461 121.780 120.200 0.198 0.000 2.259 152 E HA 0.319 4.671 4.350 0.004 0.000 0.281 152 E C -0.930 175.808 176.600 0.230 0.000 1.027 152 E CA -0.331 56.205 56.400 0.226 0.000 0.838 152 E CB 0.452 30.239 29.700 0.147 0.000 1.066 152 E HN 0.748 nan 8.360 nan 0.000 0.401 153 H N 3.628 122.825 119.070 0.212 0.000 2.481 153 H HA 0.221 4.779 4.556 0.003 0.000 0.333 153 H C -1.065 174.434 175.328 0.284 0.000 1.066 153 H CA -0.845 55.383 56.048 0.301 0.000 1.209 153 H CB 1.605 31.589 29.762 0.370 0.000 1.445 153 H HN 0.489 nan 8.280 nan 0.000 0.488 154 D N 2.874 123.513 120.400 0.398 0.000 2.593 154 D HA -0.000 4.642 4.640 0.004 0.000 0.251 154 D C 0.547 177.069 176.300 0.370 0.000 1.140 154 D CA -0.633 53.562 54.000 0.324 0.000 0.855 154 D CB 1.175 42.117 40.800 0.237 0.000 1.267 154 D HN 0.335 nan 8.370 nan 0.000 0.532 155 F N 4.428 124.389 119.950 0.018 0.000 2.115 155 F HA -0.196 4.333 4.527 0.003 0.000 0.300 155 F C 1.863 177.753 175.800 0.150 0.000 1.092 155 F CA 1.665 59.505 58.000 -0.267 0.000 1.245 155 F CB 0.239 38.832 39.000 -0.678 0.000 0.995 155 F HN 0.383 nan 8.300 nan 0.000 0.481 156 R N 0.187 120.813 120.500 0.210 0.000 2.241 156 R HA -0.172 4.170 4.340 0.004 0.000 0.224 156 R C 2.199 178.614 176.300 0.191 0.000 1.101 156 R CA 1.279 57.523 56.100 0.241 0.000 0.995 156 R CB -0.416 30.073 30.300 0.315 0.000 0.870 156 R HN 0.346 nan 8.270 nan 0.000 0.463 157 K N 0.378 120.874 120.400 0.160 0.000 2.097 157 K HA -0.045 4.277 4.320 0.004 0.000 0.205 157 K C 1.510 178.055 176.600 -0.092 0.000 1.050 157 K CA 1.407 57.735 56.287 0.068 0.000 0.938 157 K CB 0.135 32.683 32.500 0.080 0.000 0.718 157 K HN -0.032 nan 8.250 nan 0.000 0.442 158 S N -0.525 115.054 115.700 -0.202 0.000 2.548 158 S HA 0.156 4.628 4.470 0.004 0.000 0.215 158 S C -0.456 173.685 174.600 -0.765 0.000 0.976 158 S CA -0.095 57.765 58.200 -0.567 0.000 0.908 158 S CB 0.254 62.932 63.200 -0.870 0.000 0.781 158 S HN 0.181 nan 8.310 nan 0.000 0.519 159 F N 1.741 121.548 119.950 -0.237 0.000 2.523 159 F HA 0.390 4.919 4.527 0.004 0.000 0.322 159 F C -2.906 173.006 175.800 0.186 0.000 1.361 159 F CA -2.674 55.271 58.000 -0.091 0.000 1.151 159 F CB 0.441 39.121 39.000 -0.533 0.000 1.391 159 F HN -0.156 nan 8.300 nan 0.000 0.566 160 P HA -0.046 nan 4.420 nan 0.000 0.264 160 P C 1.082 178.309 177.300 -0.122 0.000 1.193 160 P CA 0.381 63.480 63.100 -0.001 0.000 0.763 160 P CB 0.844 32.332 31.700 -0.353 0.000 0.810 161 E N 3.439 123.503 120.200 -0.226 0.000 2.171 161 E HA -0.259 4.094 4.350 0.004 0.000 0.197 161 E C 1.180 177.485 176.600 -0.493 0.000 0.997 161 E CA 1.205 57.017 56.400 -0.980 0.000 0.810 161 E CB -0.348 28.717 29.700 -1.059 0.000 0.738 161 E HN 0.619 nan 8.360 nan 0.000 0.467 162 Y N -0.058 120.115 120.300 -0.213 0.000 2.574 162 Y HA 0.040 4.592 4.550 0.004 0.000 0.294 162 Y C 1.270 177.072 175.900 -0.163 0.000 1.142 162 Y CA 0.681 58.691 58.100 -0.149 0.000 1.314 162 Y CB -0.091 38.311 38.460 -0.096 0.000 0.991 162 Y HN -0.132 nan 8.280 nan 0.000 0.555 163 K N -0.669 119.336 120.400 -0.658 0.000 2.374 163 K HA 0.119 4.442 4.320 0.004 0.000 0.196 163 K C -0.778 175.330 176.600 -0.820 0.000 1.023 163 K CA 0.138 55.989 56.287 -0.726 0.000 1.103 163 K CB 0.178 32.115 32.500 -0.939 0.000 0.848 163 K HN 0.368 nan 8.250 nan 0.000 0.528 164 Y N -0.177 119.960 120.300 -0.271 0.000 2.629 164 Y HA 0.292 4.844 4.550 0.003 0.000 0.282 164 Y C 0.636 176.522 175.900 -0.024 0.000 0.994 164 Y CA -0.515 57.496 58.100 -0.147 0.000 1.126 164 Y CB 0.634 39.007 38.460 -0.146 0.000 1.187 164 Y HN -0.160 nan 8.280 nan 0.000 0.600 165 R N 1.090 121.653 120.500 0.105 0.000 2.596 165 R HA 0.092 4.434 4.340 0.004 0.000 0.369 165 R C 1.662 177.998 176.300 0.060 0.000 1.042 165 R CA 0.049 56.268 56.100 0.198 0.000 1.120 165 R CB 0.412 30.764 30.300 0.086 0.000 1.353 165 R HN 0.124 nan 8.270 nan 0.000 0.564 166 K N 0.024 120.453 120.400 0.047 0.000 2.009 166 K HA -0.073 4.249 4.320 0.004 0.000 0.210 166 K C 0.618 177.236 176.600 0.029 0.000 1.049 166 K CA 1.645 57.943 56.287 0.020 0.000 0.929 166 K CB -0.900 31.604 32.500 0.006 0.000 0.714 166 K HN 0.109 nan 8.250 nan 0.000 0.440 167 T N -0.885 113.707 114.554 0.063 0.000 2.743 167 T HA 0.299 4.651 4.350 0.004 0.000 0.292 167 T C 0.790 175.528 174.700 0.064 0.000 0.972 167 T CA -0.608 61.525 62.100 0.056 0.000 0.967 167 T CB 1.994 70.902 68.868 0.067 0.000 0.926 167 T HN 0.210 nan 8.240 nan 0.000 0.459 168 E N 2.298 122.507 120.200 0.015 0.000 2.164 168 E HA -0.275 4.077 4.350 0.004 0.000 0.206 168 E C 1.524 178.148 176.600 0.041 0.000 1.032 168 E CA 2.079 58.471 56.400 -0.015 0.000 0.832 168 E CB -0.068 29.623 29.700 -0.016 0.000 0.742 168 E HN 0.825 nan 8.360 nan 0.000 0.460 169 E N -0.092 120.146 120.200 0.063 0.000 2.004 169 E HA -0.006 4.346 4.350 0.004 0.000 0.192 169 E C 1.073 177.751 176.600 0.129 0.000 0.987 169 E CA 1.574 58.024 56.400 0.083 0.000 0.822 169 E CB -0.567 29.169 29.700 0.060 0.000 0.779 169 E HN 0.343 nan 8.360 nan 0.000 0.458 170 E N 1.681 121.954 120.200 0.122 0.000 2.778 170 E HA -0.069 4.284 4.350 0.004 0.000 0.318 170 E C 0.683 177.411 176.600 0.214 0.000 1.309 170 E CA 0.575 57.059 56.400 0.140 0.000 1.419 170 E CB -1.236 28.531 29.700 0.111 0.000 1.150 170 E HN 0.453 nan 8.360 nan 0.000 0.492 171 H N -0.262 118.882 119.070 0.123 0.000 3.580 171 H HA -0.035 4.522 4.556 0.003 0.000 0.245 171 H C 1.628 177.090 175.328 0.222 0.000 1.015 171 H CA 1.095 57.244 56.048 0.169 0.000 1.113 171 H CB 0.189 30.015 29.762 0.108 0.000 1.469 171 H HN 0.507 nan 8.280 nan 0.000 0.554 172 Q N 1.684 121.648 119.800 0.272 0.000 2.515 172 Q HA 0.062 4.404 4.340 0.004 0.000 0.212 172 Q C 1.565 177.602 176.000 0.063 0.000 0.970 172 Q CA 0.730 56.644 55.803 0.185 0.000 0.941 172 Q CB -0.384 28.463 28.738 0.183 0.000 0.998 172 Q HN 0.349 nan 8.270 nan 0.000 0.518 173 R N -0.786 119.753 120.500 0.065 0.000 2.073 173 R HA -0.059 4.283 4.340 0.004 0.000 0.229 173 R C 1.641 177.917 176.300 -0.041 0.000 1.120 173 R CA 1.370 57.479 56.100 0.015 0.000 0.967 173 R CB -0.608 29.724 30.300 0.054 0.000 0.862 173 R HN 0.465 nan 8.270 nan 0.000 0.436 174 W N 2.113 123.286 121.300 -0.211 0.000 2.358 174 W HA -0.268 4.394 4.660 0.003 0.000 0.303 174 W C 2.691 179.068 176.519 -0.237 0.000 1.208 174 W CA 2.639 59.815 57.345 -0.281 0.000 1.274 174 W CB -0.286 28.976 29.460 -0.331 0.000 1.138 174 W HN -0.002 nan 8.180 nan 0.000 0.515 175 R N 0.574 121.011 120.500 -0.105 0.000 2.096 175 R HA -0.087 4.256 4.340 0.004 0.000 0.235 175 R C 1.966 178.083 176.300 -0.304 0.000 1.127 175 R CA 2.842 58.809 56.100 -0.222 0.000 0.968 175 R CB -2.033 28.297 30.300 0.049 0.000 0.861 175 R HN 0.542 nan 8.270 nan 0.000 0.440 176 E N 0.264 120.327 120.200 -0.228 0.000 2.150 176 E HA 0.232 4.584 4.350 0.004 0.000 0.193 176 E C 2.471 178.862 176.600 -0.348 0.000 0.985 176 E CA 1.452 57.717 56.400 -0.224 0.000 0.814 176 E CB -0.687 28.925 29.700 -0.147 0.000 0.752 176 E HN 0.869 nan 8.360 nan 0.000 0.466 177 A N 0.671 123.205 122.820 -0.476 0.000 1.872 177 A HA 0.288 4.611 4.320 0.004 0.000 0.214 177 A C 2.850 179.882 177.584 -0.920 0.000 1.187 177 A CA 2.302 53.915 52.037 -0.706 0.000 0.614 177 A CB -0.860 17.682 19.000 -0.763 0.000 0.826 177 A HN 1.099 nan 8.150 nan 0.000 0.442 178 V N -0.603 118.779 119.914 -0.887 0.000 2.407 178 V HA 0.002 4.124 4.120 0.004 0.000 0.248 178 V C 2.738 178.541 176.094 -0.485 0.000 1.055 178 V CA 2.916 64.770 62.300 -0.742 0.000 1.049 178 V CB -1.307 29.990 31.823 -0.876 0.000 0.662 178 V HN 0.578 nan 8.190 nan 0.000 0.455 179 A N -0.675 121.901 122.820 -0.408 0.000 1.972 179 A HA -0.184 4.138 4.320 0.004 0.000 0.219 179 A C 2.369 179.808 177.584 -0.240 0.000 1.169 179 A CA 1.986 53.867 52.037 -0.260 0.000 0.635 179 A CB -0.331 18.547 19.000 -0.203 0.000 0.810 179 A HN 0.661 nan 8.150 nan 0.000 0.446 180 K N -0.628 119.586 120.400 -0.310 0.000 2.400 180 K HA 0.024 4.346 4.320 0.004 0.000 0.194 180 K C -0.467 175.980 176.600 -0.253 0.000 1.033 180 K CA 0.291 56.424 56.287 -0.256 0.000 1.021 180 K CB 0.084 32.425 32.500 -0.266 0.000 0.808 180 K HN 0.359 nan 8.250 nan 0.000 0.505 181 N N 2.553 121.041 118.700 -0.352 0.000 2.918 181 N HA 0.241 4.983 4.740 0.004 0.000 0.270 181 N C -2.810 172.618 175.510 -0.137 0.000 1.536 181 N CA -1.221 51.681 53.050 -0.247 0.000 0.877 181 N CB 1.591 39.775 38.487 -0.504 0.000 1.190 181 N HN 0.080 nan 8.380 nan 0.000 0.492 182 P HA 0.238 nan 4.420 nan 0.000 0.272 182 P C -2.403 174.917 177.300 0.034 0.000 1.223 182 P CA -0.853 62.227 63.100 -0.034 0.000 0.784 182 P CB 0.083 31.762 31.700 -0.035 0.000 0.923 183 P HA 0.164 nan 4.420 nan 0.000 0.269 183 P C -0.749 176.598 177.300 0.079 0.000 1.215 183 P CA 0.297 63.464 63.100 0.111 0.000 0.780 183 P CB 0.291 32.057 31.700 0.111 0.000 0.898 184 L N -0.797 120.480 121.223 0.090 0.000 2.491 184 L HA 0.622 4.964 4.340 0.004 0.000 0.254 184 L C -1.586 175.269 176.870 -0.026 0.000 1.048 184 L CA -1.283 53.556 54.840 -0.002 0.000 0.855 184 L CB 1.292 43.308 42.059 -0.072 0.000 1.466 184 L HN 0.104 nan 8.230 nan 0.000 0.409 185 L N 0.852 122.008 121.223 -0.111 0.000 2.334 185 L HA 0.671 5.014 4.340 0.004 0.000 0.275 185 L C -0.698 176.014 176.870 -0.264 0.000 1.036 185 L CA -0.636 54.169 54.840 -0.059 0.000 0.807 185 L CB 1.447 43.522 42.059 0.027 0.000 1.231 185 L HN 0.544 nan 8.230 nan 0.000 0.438 186 H N 0.650 119.833 119.070 0.188 0.000 2.961 186 H HA 0.356 4.914 4.556 0.003 0.000 0.371 186 H C -2.539 172.937 175.328 0.246 0.000 1.190 186 H CA -1.679 54.474 56.048 0.175 0.000 1.138 186 H CB 2.475 32.304 29.762 0.112 0.000 1.816 186 H HN 0.325 nan 8.280 nan 0.000 0.551 187 P HA -0.018 nan 4.420 nan 0.000 0.268 187 P C 0.887 178.366 177.300 0.298 0.000 1.205 187 P CA -0.026 63.219 63.100 0.243 0.000 0.771 187 P CB 1.470 33.283 31.700 0.189 0.000 0.858 188 V N 2.679 122.705 119.914 0.188 0.000 2.453 188 V HA -0.097 4.025 4.120 0.004 0.000 0.247 188 V C 1.205 177.408 176.094 0.182 0.000 1.048 188 V CA 1.429 63.847 62.300 0.196 0.000 1.049 188 V CB -0.044 31.843 31.823 0.105 0.000 0.672 188 V HN 0.341 nan 8.190 nan 0.000 0.457 189 V N 1.464 121.409 119.914 0.051 0.000 2.357 189 V HA 0.396 4.519 4.120 0.004 0.000 0.284 189 V C 0.070 176.180 176.094 0.027 0.000 1.018 189 V CA -0.614 61.685 62.300 -0.002 0.000 0.841 189 V CB 1.416 33.144 31.823 -0.159 0.000 0.991 189 V HN 0.356 nan 8.190 nan 0.000 0.437 190 R N 2.990 123.486 120.500 -0.008 0.000 2.407 190 R HA 0.524 4.866 4.340 0.004 0.000 0.303 190 R C -0.441 175.721 176.300 -0.229 0.000 0.981 190 R CA -0.354 55.633 56.100 -0.187 0.000 0.905 190 R CB 1.274 31.258 30.300 -0.527 0.000 1.099 190 R HN 0.686 nan 8.270 nan 0.000 0.459 191 T N 4.168 118.516 114.554 -0.342 0.000 2.743 191 T HA 0.058 4.410 4.350 0.004 0.000 0.293 191 T C -0.264 174.156 174.700 -0.466 0.000 0.945 191 T CA -0.340 61.556 62.100 -0.340 0.000 1.030 191 T CB 0.294 68.971 68.868 -0.318 0.000 0.912 191 T HN 0.424 nan 8.240 nan 0.000 0.483 192 H N 5.486 124.373 119.070 -0.305 0.000 3.046 192 H HA 0.054 4.612 4.556 0.004 0.000 0.303 192 H C -1.818 173.398 175.328 -0.186 0.000 1.002 192 H CA -1.688 54.213 56.048 -0.245 0.000 1.460 192 H CB 1.179 30.855 29.762 -0.144 0.000 1.493 192 H HN 0.337 nan 8.280 nan 0.000 0.559 193 P HA -0.168 nan 4.420 nan 0.000 0.218 193 P C 1.170 178.597 177.300 0.211 0.000 1.146 193 P CA 0.819 63.951 63.100 0.053 0.000 0.813 193 P CB 0.505 32.194 31.700 -0.017 0.000 0.778 194 V N -0.875 119.274 119.914 0.393 0.000 2.721 194 V HA -0.055 4.067 4.120 0.004 0.000 0.236 194 V C 2.379 178.553 176.094 0.132 0.000 1.116 194 V CA 1.709 64.175 62.300 0.277 0.000 1.148 194 V CB -1.140 30.862 31.823 0.299 0.000 0.886 194 V HN 0.158 nan 8.190 nan 0.000 0.490 195 S N 0.554 116.269 115.700 0.024 0.000 2.461 195 S HA 0.154 4.626 4.470 0.004 0.000 0.228 195 S C 1.787 176.362 174.600 -0.042 0.000 1.005 195 S CA 1.112 59.236 58.200 -0.127 0.000 0.942 195 S CB 0.285 63.275 63.200 -0.351 0.000 0.776 195 S HN 1.359 nan 8.310 nan 0.000 0.514 196 G N 1.167 109.988 108.800 0.034 0.000 2.179 196 G HA2 -0.234 3.728 3.960 0.004 0.000 0.260 196 G HA3 -0.234 3.728 3.960 0.004 0.000 0.260 196 G C 0.010 174.896 174.900 -0.025 0.000 0.977 196 G CA 0.232 45.340 45.100 0.013 0.000 0.641 196 G HN 0.505 nan 8.290 nan 0.000 0.533 197 K N 0.870 121.250 120.400 -0.033 0.000 2.326 197 K HA 0.274 4.596 4.320 0.004 0.000 0.275 197 K C 0.569 177.117 176.600 -0.087 0.000 1.018 197 K CA -0.049 56.206 56.287 -0.054 0.000 0.962 197 K CB 0.648 33.108 32.500 -0.066 0.000 0.953 197 K HN 0.326 nan 8.250 nan 0.000 0.475 198 Q N 0.703 120.400 119.800 -0.171 0.000 2.261 198 Q HA 0.507 4.849 4.340 0.004 0.000 0.252 198 Q C -0.530 175.225 176.000 -0.408 0.000 0.915 198 Q CA -0.397 55.184 55.803 -0.370 0.000 0.915 198 Q CB 1.814 30.138 28.738 -0.690 0.000 1.204 198 Q HN 0.646 nan 8.270 nan 0.000 0.421 199 A N 2.630 125.278 122.820 -0.286 0.000 2.515 199 A HA 0.573 4.895 4.320 0.004 0.000 0.298 199 A C -0.787 176.825 177.584 0.046 0.000 1.059 199 A CA -0.747 51.248 52.037 -0.071 0.000 0.698 199 A CB 1.092 20.111 19.000 0.031 0.000 1.289 199 A HN 0.677 nan 8.150 nan 0.000 0.404 200 L N 1.040 122.365 121.223 0.170 0.000 2.453 200 L HA 0.201 4.543 4.340 0.004 0.000 0.272 200 L C -0.288 176.762 176.870 0.300 0.000 1.182 200 L CA 0.404 55.381 54.840 0.227 0.000 0.858 200 L CB 0.330 42.510 42.059 0.202 0.000 1.120 200 L HN 0.755 nan 8.230 nan 0.000 0.474 201 F N 4.539 124.561 119.950 0.120 0.000 2.623 201 F HA 0.355 4.884 4.527 0.004 0.000 0.361 201 F C -0.349 175.605 175.800 0.257 0.000 1.469 201 F CA -0.725 57.364 58.000 0.148 0.000 1.126 201 F CB 0.641 39.691 39.000 0.084 0.000 1.221 201 F HN 0.087 nan 8.300 nan 0.000 0.536 202 V N 0.448 120.437 119.914 0.125 0.000 2.960 202 V HA 0.792 4.915 4.120 0.004 0.000 0.315 202 V C -1.132 175.073 176.094 0.184 0.000 1.087 202 V CA -0.798 61.593 62.300 0.151 0.000 0.982 202 V CB 1.977 33.912 31.823 0.187 0.000 1.039 202 V HN 0.512 nan 8.190 nan 0.000 0.437 203 N N -0.841 117.989 118.700 0.217 0.000 2.367 203 N HA 0.315 5.057 4.740 0.004 0.000 0.278 203 N C 0.084 175.518 175.510 -0.126 0.000 1.117 203 N CA -0.421 52.703 53.050 0.123 0.000 0.867 203 N CB 2.086 40.628 38.487 0.092 0.000 1.649 203 N HN 0.808 nan 8.380 nan 0.000 0.479 204 E N 1.213 121.035 120.200 -0.631 0.000 2.333 204 E HA -0.074 4.278 4.350 0.004 0.000 0.198 204 E C 1.498 177.776 176.600 -0.535 0.000 1.007 204 E CA 1.292 56.993 56.400 -1.164 0.000 0.845 204 E CB -0.414 28.609 29.700 -1.128 0.000 0.766 204 E HN 0.814 nan 8.360 nan 0.000 0.507 205 G N -0.305 108.259 108.800 -0.394 0.000 2.408 205 G HA2 -0.196 3.766 3.960 0.004 0.000 0.217 205 G HA3 -0.196 3.766 3.960 0.004 0.000 0.217 205 G C 0.935 175.352 174.900 -0.805 0.000 1.150 205 G CA 0.710 45.426 45.100 -0.640 0.000 0.776 205 G HN 0.299 nan 8.290 nan 0.000 0.542 206 F N -0.302 119.665 119.950 0.029 0.000 2.876 206 F HA 0.272 4.801 4.527 0.003 0.000 0.344 206 F C 0.803 176.610 175.800 0.012 0.000 1.029 206 F CA -0.526 57.538 58.000 0.107 0.000 1.154 206 F CB -0.015 39.185 39.000 0.333 0.000 1.040 206 F HN -0.244 nan 8.300 nan 0.000 0.576 207 T N 1.431 116.007 114.554 0.036 0.000 2.769 207 T HA 0.172 4.524 4.350 0.004 0.000 0.293 207 T C 1.391 176.173 174.700 0.137 0.000 0.931 207 T CA 0.682 62.725 62.100 -0.096 0.000 1.139 207 T CB 0.918 69.763 68.868 -0.039 0.000 0.881 207 T HN 0.359 nan 8.240 nan 0.000 0.532 208 T N 1.415 116.034 114.554 0.108 0.000 3.010 208 T HA 0.175 4.527 4.350 0.004 0.000 0.252 208 T C 0.663 175.438 174.700 0.124 0.000 1.047 208 T CA -0.261 61.924 62.100 0.142 0.000 1.140 208 T CB 0.127 69.077 68.868 0.137 0.000 0.885 208 T HN 0.768 nan 8.240 nan 0.000 0.464 209 R N -0.287 120.269 120.500 0.093 0.000 2.739 209 R HA 0.514 4.856 4.340 0.004 0.000 0.266 209 R C -1.997 174.341 176.300 0.062 0.000 1.044 209 R CA -0.954 55.188 56.100 0.070 0.000 0.885 209 R CB 0.281 30.623 30.300 0.070 0.000 1.260 209 R HN 0.122 nan 8.270 nan 0.000 0.477 210 I N 3.828 124.422 120.570 0.042 0.000 2.322 210 I HA 0.087 4.259 4.170 0.004 0.000 0.292 210 I C 1.738 177.880 176.117 0.042 0.000 1.060 210 I CA -0.687 60.640 61.300 0.044 0.000 1.309 210 I CB 1.800 39.811 38.000 0.019 0.000 1.415 210 I HN 0.688 nan 8.210 nan 0.000 0.492 211 V N 1.591 121.538 119.914 0.055 0.000 2.970 211 V HA -0.104 4.018 4.120 0.004 0.000 0.260 211 V C 1.095 177.208 176.094 0.033 0.000 1.100 211 V CA 1.278 63.606 62.300 0.047 0.000 1.122 211 V CB -0.460 31.397 31.823 0.056 0.000 0.721 211 V HN 0.666 nan 8.190 nan 0.000 0.483 212 D N 1.178 121.595 120.400 0.028 0.000 2.328 212 D HA 0.205 4.847 4.640 0.004 0.000 0.226 212 D C 0.700 177.000 176.300 0.001 0.000 1.066 212 D CA 0.951 54.960 54.000 0.015 0.000 0.861 212 D CB 0.923 41.732 40.800 0.014 0.000 0.912 212 D HN 0.668 nan 8.370 nan 0.000 0.521 213 V N -2.538 117.376 119.914 -0.000 0.000 3.158 213 V HA 0.599 4.721 4.120 0.004 0.000 0.311 213 V C 0.411 176.504 176.094 -0.002 0.000 1.181 213 V CA -1.123 61.170 62.300 -0.012 0.000 1.054 213 V CB 1.492 33.299 31.823 -0.027 0.000 1.085 213 V HN 0.018 nan 8.190 nan 0.000 0.446 214 S N -0.647 115.050 115.700 -0.005 0.000 2.596 214 S HA 0.163 4.635 4.470 0.004 0.000 0.260 214 S C 0.982 175.587 174.600 0.009 0.000 1.336 214 S CA 0.821 59.023 58.200 0.003 0.000 0.993 214 S CB 0.588 63.788 63.200 -0.000 0.000 0.923 214 S HN 1.056 nan 8.310 nan 0.000 0.567 215 E N 0.612 120.822 120.200 0.016 0.000 2.077 215 E HA -0.168 4.184 4.350 0.004 0.000 0.193 215 E C 1.567 178.180 176.600 0.021 0.000 0.989 215 E CA 1.009 57.423 56.400 0.024 0.000 0.800 215 E CB -0.036 29.681 29.700 0.029 0.000 0.746 215 E HN 0.516 nan 8.360 nan 0.000 0.452 216 K N 0.499 120.909 120.400 0.016 0.000 2.155 216 K HA -0.090 4.232 4.320 0.004 0.000 0.203 216 K C 1.947 178.553 176.600 0.009 0.000 1.052 216 K CA 0.962 57.258 56.287 0.015 0.000 0.948 216 K CB -0.037 32.471 32.500 0.013 0.000 0.728 216 K HN 0.278 nan 8.250 nan 0.000 0.448 217 E N 0.387 120.586 120.200 -0.001 0.000 2.106 217 E HA -0.125 4.227 4.350 0.004 0.000 0.192 217 E C 2.028 178.621 176.600 -0.011 0.000 0.984 217 E CA 1.047 57.439 56.400 -0.014 0.000 0.806 217 E CB -0.041 29.643 29.700 -0.028 0.000 0.750 217 E HN 0.116 nan 8.360 nan 0.000 0.458 218 S N 0.735 116.433 115.700 -0.003 0.000 2.356 218 S HA -0.220 4.252 4.470 0.004 0.000 0.223 218 S C 1.816 176.413 174.600 -0.005 0.000 1.032 218 S CA 1.370 59.568 58.200 -0.004 0.000 1.005 218 S CB -0.119 63.088 63.200 0.012 0.000 0.867 218 S HN 0.221 nan 8.310 nan 0.000 0.449 219 E N 0.765 120.973 120.200 0.014 0.000 2.085 219 E HA -0.117 4.235 4.350 0.004 0.000 0.194 219 E C 2.404 179.018 176.600 0.023 0.000 0.994 219 E CA 1.108 57.523 56.400 0.025 0.000 0.801 219 E CB -0.334 29.390 29.700 0.040 0.000 0.743 219 E HN 0.650 nan 8.360 nan 0.000 0.453 220 A N 1.226 124.062 122.820 0.026 0.000 1.873 220 A HA -0.142 4.181 4.320 0.004 0.000 0.215 220 A C 2.212 179.841 177.584 0.075 0.000 1.186 220 A CA 0.989 53.055 52.037 0.048 0.000 0.616 220 A CB -0.616 18.404 19.000 0.034 0.000 0.823 220 A HN 0.110 nan 8.150 nan 0.000 0.442 221 L N -0.665 120.585 121.223 0.046 0.000 2.017 221 L HA -0.174 4.168 4.340 0.004 0.000 0.208 221 L C 2.590 179.470 176.870 0.018 0.000 1.073 221 L CA 1.167 56.059 54.840 0.088 0.000 0.745 221 L CB -0.574 41.498 42.059 0.022 0.000 0.894 221 L HN 0.365 nan 8.230 nan 0.000 0.432 222 L N -0.477 120.647 121.223 -0.165 0.000 2.093 222 L HA -0.162 4.180 4.340 0.004 0.000 0.208 222 L C 3.100 179.624 176.870 -0.576 0.000 1.085 222 L CA 1.179 55.669 54.840 -0.583 0.000 0.755 222 L CB -0.889 40.809 42.059 -0.603 0.000 0.904 222 L HN 0.365 nan 8.230 nan 0.000 0.435 223 S N 0.276 115.889 115.700 -0.145 0.000 2.368 223 S HA -0.276 4.196 4.470 0.004 0.000 0.225 223 S C 1.930 176.562 174.600 0.054 0.000 1.030 223 S CA 1.702 59.919 58.200 0.028 0.000 0.999 223 S CB -0.594 nan 63.200 nan 0.000 0.844 223 S HN 0.340 nan 8.310 nan 0.000 0.459 224 F N 1.825 121.748 119.950 -0.046 0.000 2.084 224 F HA 0.038 4.567 4.527 0.004 0.000 0.296 224 F C 1.877 177.678 175.800 0.002 0.000 1.111 224 F CA 1.116 59.110 58.000 -0.010 0.000 1.224 224 F CB -0.424 38.580 39.000 0.006 0.000 0.991 224 F HN 0.199 nan 8.300 nan 0.000 0.471 225 L N -0.824 120.231 121.223 -0.280 0.000 2.046 225 L HA -0.223 4.119 4.340 0.004 0.000 0.208 225 L C 2.459 179.241 176.870 -0.147 0.000 1.077 225 L CA 1.025 55.674 54.840 -0.317 0.000 0.747 225 L CB -0.915 41.048 42.059 -0.160 0.000 0.896 225 L HN 0.104 nan 8.230 nan 0.000 0.432 226 F N 0.157 120.055 119.950 -0.085 0.000 2.333 226 F HA -0.127 4.402 4.527 0.004 0.000 0.300 226 F C 2.424 178.141 175.800 -0.139 0.000 1.083 226 F CA 0.710 58.662 58.000 -0.079 0.000 1.395 226 F CB -1.164 37.832 39.000 -0.008 0.000 1.056 226 F HN 0.032 nan 8.300 nan 0.000 0.529 227 A N -1.092 121.728 122.820 -0.001 0.000 1.911 227 A HA -0.110 4.212 4.320 0.004 0.000 0.212 227 A C 2.011 179.496 177.584 -0.165 0.000 1.189 227 A CA 1.085 53.079 52.037 -0.072 0.000 0.639 227 A CB -1.022 17.949 19.000 -0.048 0.000 0.839 227 A HN 0.379 nan 8.150 nan 0.000 0.449 228 H N 1.259 120.077 119.070 -0.421 0.000 2.319 228 H HA -0.169 4.389 4.556 0.004 0.000 0.297 228 H C 1.673 176.952 175.328 -0.082 0.000 1.097 228 H CA 2.212 58.033 56.048 -0.379 0.000 1.285 228 H CB -0.377 28.917 29.762 -0.779 0.000 1.368 228 H HN 0.517 nan 8.280 nan 0.000 0.495 229 I N -0.567 119.887 120.570 -0.193 0.000 2.916 229 I HA -0.047 4.125 4.170 0.004 0.000 0.267 229 I C 1.885 177.758 176.117 -0.406 0.000 1.263 229 I CA 1.555 62.719 61.300 -0.227 0.000 1.471 229 I CB -0.919 36.956 38.000 -0.208 0.000 1.089 229 I HN 0.360 nan 8.210 nan 0.000 0.468 230 T N -2.127 112.159 114.554 -0.446 0.000 3.129 230 T HA 0.090 4.442 4.350 0.004 0.000 0.251 230 T C 0.842 175.346 174.700 -0.326 0.000 1.117 230 T CA -0.383 61.399 62.100 -0.529 0.000 1.034 230 T CB -0.458 68.199 68.868 -0.353 0.000 0.968 230 T HN 0.443 nan 8.240 nan 0.000 0.526 231 K N 2.276 122.471 120.400 -0.341 0.000 2.447 231 K HA 0.115 4.437 4.320 0.004 0.000 0.281 231 K C -1.837 174.502 176.600 -0.435 0.000 1.031 231 K CA -1.514 54.490 56.287 -0.471 0.000 1.019 231 K CB 0.706 32.675 32.500 -0.885 0.000 0.918 231 K HN -0.063 nan 8.250 nan 0.000 0.476 232 P HA -0.195 nan 4.420 nan 0.000 0.217 232 P C 0.065 177.270 177.300 -0.158 0.000 1.151 232 P CA 1.361 64.363 63.100 -0.164 0.000 0.849 232 P CB 0.222 31.852 31.700 -0.117 0.000 0.787 233 E N -1.857 118.165 120.200 -0.296 0.000 2.267 233 E HA -0.145 4.207 4.350 0.004 0.000 0.197 233 E C 1.047 177.705 176.600 0.095 0.000 0.998 233 E CA 0.958 57.272 56.400 -0.144 0.000 0.830 233 E CB -0.684 28.898 29.700 -0.197 0.000 0.751 233 E HN 0.335 nan 8.360 nan 0.000 0.491 234 F N 0.414 120.392 119.950 0.046 0.000 2.765 234 F HA 0.260 4.789 4.527 0.003 0.000 0.302 234 F C 0.554 176.405 175.800 0.084 0.000 1.111 234 F CA -0.003 58.023 58.000 0.043 0.000 1.359 234 F CB -0.317 38.611 39.000 -0.119 0.000 1.097 234 F HN -0.102 nan 8.300 nan 0.000 0.577 235 Q N -0.730 119.208 119.800 0.229 0.000 2.418 235 Q HA 0.703 5.045 4.340 0.004 0.000 0.276 235 Q C -1.226 174.920 176.000 0.243 0.000 1.081 235 Q CA -1.027 54.923 55.803 0.245 0.000 0.864 235 Q CB 3.293 32.158 28.738 0.212 0.000 1.384 235 Q HN -0.078 nan 8.270 nan 0.000 0.467 236 V N 0.390 120.492 119.914 0.314 0.000 2.808 236 V HA 0.601 4.723 4.120 0.004 0.000 0.308 236 V C -1.735 174.569 176.094 0.350 0.000 1.099 236 V CA -0.563 61.912 62.300 0.292 0.000 0.920 236 V CB 2.055 34.069 31.823 0.319 0.000 1.014 236 V HN 0.710 nan 8.190 nan 0.000 0.425 237 R N 6.229 126.863 120.500 0.223 0.000 2.480 237 R HA 0.435 4.777 4.340 0.004 0.000 0.306 237 R C -1.639 174.710 176.300 0.082 0.000 0.958 237 R CA -0.626 55.581 56.100 0.179 0.000 0.861 237 R CB 1.367 31.715 30.300 0.080 0.000 1.171 237 R HN 0.821 nan 8.270 nan 0.000 0.445 238 W N 6.477 127.650 121.300 -0.211 0.000 2.475 238 W HA 0.381 5.043 4.660 0.003 0.000 0.317 238 W C -1.053 175.160 176.519 -0.510 0.000 1.046 238 W CA -1.077 55.917 57.345 -0.585 0.000 1.215 238 W CB 1.491 30.322 29.460 -1.049 0.000 1.335 238 W HN 0.512 nan 8.180 nan 0.000 0.471 239 R N 5.540 125.409 120.500 -1.052 0.000 2.215 239 R HA 0.208 4.550 4.340 0.004 0.000 0.336 239 R C -0.769 175.011 176.300 -0.866 0.000 0.996 239 R CA -0.410 55.286 56.100 -0.674 0.000 0.847 239 R CB 0.511 30.528 30.300 -0.472 0.000 1.127 239 R HN 0.397 nan 8.270 nan 0.000 0.465 240 W N 2.954 124.076 121.300 -0.297 0.000 2.137 240 W HA 0.157 4.820 4.660 0.004 0.000 0.344 240 W C 0.316 176.779 176.519 -0.094 0.000 1.286 240 W CA 0.077 57.373 57.345 -0.081 0.000 1.240 240 W CB 0.556 30.066 29.460 0.082 0.000 1.141 240 W HN 0.347 nan 8.180 nan 0.000 0.579 241 Q N 1.959 121.936 119.800 0.295 0.000 2.389 241 Q HA 0.308 4.650 4.340 0.004 0.000 0.277 241 Q C -2.431 173.698 176.000 0.215 0.000 1.082 241 Q CA -2.382 53.518 55.803 0.162 0.000 0.810 241 Q CB 2.305 31.092 28.738 0.081 0.000 1.374 241 Q HN 0.002 nan 8.270 nan 0.000 0.422 242 P HA -0.107 nan 4.420 nan 0.000 0.263 242 P C -0.654 176.723 177.300 0.129 0.000 1.175 242 P CA 0.678 63.836 63.100 0.097 0.000 0.761 242 P CB 0.318 32.046 31.700 0.048 0.000 0.794 243 N N -0.754 118.019 118.700 0.121 0.000 2.829 243 N HA -0.149 4.593 4.740 0.004 0.000 0.250 243 N C -0.365 175.271 175.510 0.209 0.000 1.090 243 N CA 0.984 54.113 53.050 0.131 0.000 0.781 243 N CB -1.614 36.932 38.487 0.099 0.000 1.124 243 N HN 0.482 nan 8.380 nan 0.000 0.559 244 D N 0.463 121.060 120.400 0.328 0.000 2.344 244 D HA 0.384 5.026 4.640 0.004 0.000 0.244 244 D C 0.732 177.278 176.300 0.412 0.000 1.134 244 D CA 0.227 54.499 54.000 0.453 0.000 0.930 244 D CB 0.792 42.073 40.800 0.803 0.000 1.175 244 D HN 0.034 nan 8.370 nan 0.000 0.437 245 I N 0.876 121.641 120.570 0.326 0.000 2.533 245 I HA 0.472 4.644 4.170 0.004 0.000 0.290 245 I C -0.543 175.669 176.117 0.158 0.000 1.056 245 I CA -0.755 60.692 61.300 0.246 0.000 1.057 245 I CB 1.329 39.408 38.000 0.133 0.000 1.240 245 I HN 0.288 nan 8.210 nan 0.000 0.423 246 A N 7.695 130.645 122.820 0.217 0.000 2.356 246 A HA 0.902 5.224 4.320 0.004 0.000 0.310 246 A C -0.912 176.669 177.584 -0.005 0.000 1.075 246 A CA -0.464 51.553 52.037 -0.032 0.000 0.746 246 A CB 1.365 20.530 19.000 0.276 0.000 1.221 246 A HN 0.588 nan 8.150 nan 0.000 0.443 247 I N 2.132 122.545 120.570 -0.261 0.000 2.466 247 I HA 0.548 4.720 4.170 0.004 0.000 0.289 247 I C -0.870 175.097 176.117 -0.251 0.000 1.026 247 I CA -0.316 60.814 61.300 -0.283 0.000 1.078 247 I CB 1.624 39.416 38.000 -0.347 0.000 1.249 247 I HN 0.939 nan 8.210 nan 0.000 0.429 248 W N 5.300 126.394 121.300 -0.342 0.000 3.031 248 W HA 0.575 5.237 4.660 0.003 0.000 0.337 248 W C -1.341 175.103 176.519 -0.125 0.000 1.187 248 W CA -0.905 56.262 57.345 -0.296 0.000 1.166 248 W CB 0.622 29.912 29.460 -0.283 0.000 1.437 248 W HN 0.253 nan 8.180 nan 0.000 0.551 249 D N 1.968 122.476 120.400 0.180 0.000 2.380 249 D HA 0.059 4.701 4.640 0.004 0.000 0.230 249 D C 0.141 176.654 176.300 0.355 0.000 1.154 249 D CA -0.028 54.066 54.000 0.156 0.000 0.859 249 D CB 0.745 41.640 40.800 0.159 0.000 1.045 249 D HN 0.631 nan 8.370 nan 0.000 0.495 250 N N 2.956 121.839 118.700 0.305 0.000 2.521 250 N HA 0.002 4.744 4.740 0.004 0.000 0.188 250 N C 1.207 176.929 175.510 0.355 0.000 1.146 250 N CA 0.426 53.746 53.050 0.450 0.000 0.893 250 N CB 0.197 38.900 38.487 0.360 0.000 0.975 250 N HN 0.306 nan 8.380 nan 0.000 0.451 251 R N -1.003 119.626 120.500 0.215 0.000 2.210 251 R HA 0.096 4.438 4.340 0.004 0.000 0.203 251 R C 0.771 177.162 176.300 0.151 0.000 1.010 251 R CA 1.070 57.214 56.100 0.073 0.000 1.008 251 R CB 0.455 30.625 30.300 -0.216 0.000 0.923 251 R HN 0.219 nan 8.270 nan 0.000 0.469 252 V N -2.475 117.593 119.914 0.255 0.000 3.111 252 V HA 0.301 4.423 4.120 0.004 0.000 0.343 252 V C -0.223 176.042 176.094 0.285 0.000 1.417 252 V CA -0.412 62.045 62.300 0.261 0.000 1.142 252 V CB 0.240 32.188 31.823 0.208 0.000 1.114 252 V HN 0.152 nan 8.190 nan 0.000 0.520 253 T N -2.661 112.104 114.554 0.353 0.000 2.841 253 T HA 0.767 5.119 4.350 0.004 0.000 0.296 253 T C -0.984 173.925 174.700 0.347 0.000 1.166 253 T CA -0.588 61.724 62.100 0.354 0.000 1.007 253 T CB 2.847 71.984 68.868 0.450 0.000 1.253 253 T HN 0.371 nan 8.240 nan 0.000 0.511 254 Q N 0.317 120.302 119.800 0.309 0.000 2.451 254 Q HA 0.511 4.854 4.340 0.004 0.000 0.281 254 Q C -1.065 175.051 176.000 0.194 0.000 1.099 254 Q CA -1.122 54.808 55.803 0.212 0.000 0.806 254 Q CB 2.323 31.204 28.738 0.237 0.000 1.419 254 Q HN 0.928 nan 8.270 nan 0.000 0.427 255 H N -0.772 118.138 119.070 -0.267 0.000 2.946 255 H HA 0.553 5.111 4.556 0.003 0.000 0.365 255 H C -1.861 173.060 175.328 -0.679 0.000 1.197 255 H CA -0.807 54.851 56.048 -0.650 0.000 1.131 255 H CB 1.702 30.560 29.762 -1.507 0.000 1.849 255 H HN 0.721 nan 8.280 nan 0.000 0.555 256 Y N 0.668 120.447 120.300 -0.869 0.000 2.396 256 Y HA 0.565 5.117 4.550 0.004 0.000 0.332 256 Y C -1.610 173.980 175.900 -0.517 0.000 1.034 256 Y CA -0.596 56.966 58.100 -0.897 0.000 1.057 256 Y CB 1.837 39.244 38.460 -1.755 0.000 1.220 256 Y HN 1.000 nan 8.280 nan 0.000 0.440 257 A N 5.397 128.052 122.820 -0.275 0.000 2.273 257 A HA 0.479 4.801 4.320 0.004 0.000 0.315 257 A C -0.854 176.698 177.584 -0.053 0.000 1.256 257 A CA -0.873 51.127 52.037 -0.062 0.000 0.851 257 A CB 0.135 19.126 19.000 -0.015 0.000 1.172 257 A HN 0.762 nan 8.150 nan 0.000 0.508 258 N N 1.491 120.274 118.700 0.139 0.000 2.412 258 N HA 0.258 5.000 4.740 0.004 0.000 0.258 258 N C 0.179 175.763 175.510 0.124 0.000 1.236 258 N CA 0.671 53.817 53.050 0.160 0.000 0.882 258 N CB 1.087 39.687 38.487 0.189 0.000 1.066 258 N HN 0.700 nan 8.380 nan 0.000 0.465 259 A N 2.005 124.814 122.820 -0.018 0.000 3.079 259 A HA 0.206 4.528 4.320 0.004 0.000 0.315 259 A C -0.130 177.336 177.584 -0.198 0.000 1.334 259 A CA -0.611 51.315 52.037 -0.187 0.000 1.048 259 A CB -0.316 18.552 19.000 -0.222 0.000 1.156 259 A HN 0.617 nan 8.150 nan 0.000 0.523 260 D N -1.228 119.109 120.400 -0.106 0.000 2.673 260 D HA 0.058 4.700 4.640 0.004 0.000 0.278 260 D C 0.033 176.347 176.300 0.024 0.000 1.393 260 D CA -0.004 53.973 54.000 -0.037 0.000 0.805 260 D CB -0.902 39.931 40.800 0.053 0.000 1.110 260 D HN 0.573 nan 8.370 nan 0.000 0.476 261 Y N -1.517 118.781 120.300 -0.004 0.000 2.527 261 Y HA 0.453 5.005 4.550 0.003 0.000 0.247 261 Y C 0.450 176.350 175.900 0.001 0.000 1.138 261 Y CA -1.044 57.057 58.100 0.000 0.000 1.228 261 Y CB -0.011 38.450 38.460 0.003 0.000 1.252 261 Y HN -0.220 nan 8.280 nan 0.000 0.531 262 L N 4.184 125.271 121.223 -0.226 0.000 2.483 262 L HA 0.098 4.440 4.340 0.004 0.000 0.275 262 L C -0.981 175.881 176.870 -0.013 0.000 1.220 262 L CA -1.221 53.563 54.840 -0.094 0.000 0.833 262 L CB 0.521 42.486 42.059 -0.155 0.000 1.102 262 L HN 0.100 nan 8.230 nan 0.000 0.490 263 P HA 0.006 nan 4.420 nan 0.000 0.253 263 P C -0.065 177.287 177.300 0.087 0.000 1.281 263 P CA 0.213 63.336 63.100 0.037 0.000 0.792 263 P CB 0.404 32.118 31.700 0.023 0.000 1.193 264 Q N 0.566 120.446 119.800 0.133 0.000 2.443 264 Q HA 0.232 4.574 4.340 0.004 0.000 0.232 264 Q C 0.352 176.500 176.000 0.247 0.000 1.026 264 Q CA -0.178 55.723 55.803 0.163 0.000 0.924 264 Q CB 1.114 29.947 28.738 0.158 0.000 1.256 264 Q HN 0.091 nan 8.270 nan 0.000 0.519 265 R N 0.761 121.363 120.500 0.170 0.000 2.540 265 R HA 0.471 4.814 4.340 0.004 0.000 0.287 265 R C -0.977 175.360 176.300 0.062 0.000 0.980 265 R CA -0.504 55.708 56.100 0.186 0.000 0.966 265 R CB 1.125 31.511 30.300 0.143 0.000 1.106 265 R HN 0.547 nan 8.270 nan 0.000 0.480 266 R N 4.503 125.026 120.500 0.038 0.000 2.538 266 R HA 0.411 4.753 4.340 0.004 0.000 0.292 266 R C -1.363 174.877 176.300 -0.101 0.000 1.008 266 R CA -0.480 55.525 56.100 -0.159 0.000 0.896 266 R CB 1.174 31.209 30.300 -0.443 0.000 1.187 266 R HN 0.565 nan 8.270 nan 0.000 0.440 267 I N 5.739 126.231 120.570 -0.130 0.000 2.410 267 I HA 0.387 4.559 4.170 0.004 0.000 0.286 267 I C -0.573 175.441 176.117 -0.171 0.000 1.009 267 I CA -0.817 60.419 61.300 -0.106 0.000 1.111 267 I CB 1.723 39.681 38.000 -0.070 0.000 1.262 267 I HN 0.396 nan 8.210 nan 0.000 0.443 268 M N 4.690 124.210 119.600 -0.133 0.000 2.598 268 M HA 0.482 4.965 4.480 0.004 0.000 0.317 268 M C -0.625 175.712 176.300 0.061 0.000 1.179 268 M CA -0.509 54.710 55.300 -0.134 0.000 0.936 268 M CB 1.562 34.057 32.600 -0.176 0.000 1.713 268 M HN 0.481 nan 8.290 nan 0.000 0.460 269 H N 0.733 119.780 119.070 -0.037 0.000 2.505 269 H HA 0.581 5.139 4.556 0.004 0.000 0.338 269 H C -0.687 174.654 175.328 0.022 0.000 1.057 269 H CA -0.719 55.327 56.048 -0.003 0.000 1.202 269 H CB 2.496 32.268 29.762 0.018 0.000 1.466 269 H HN 0.482 nan 8.280 nan 0.000 0.499 270 R N 2.483 123.059 120.500 0.127 0.000 2.686 270 R HA 0.690 5.032 4.340 0.004 0.000 0.286 270 R C -1.778 174.563 176.300 0.069 0.000 0.969 270 R CA -0.807 55.351 56.100 0.096 0.000 0.898 270 R CB 1.589 31.952 30.300 0.105 0.000 1.183 270 R HN 0.634 nan 8.270 nan 0.000 0.456 271 A N 2.565 125.405 122.820 0.033 0.000 2.318 271 A HA 0.506 4.828 4.320 0.004 0.000 0.317 271 A C -0.967 176.608 177.584 -0.015 0.000 1.159 271 A CA -0.580 51.472 52.037 0.026 0.000 0.799 271 A CB 1.779 20.790 19.000 0.018 0.000 1.194 271 A HN 0.671 nan 8.150 nan 0.000 0.479 272 T N 3.389 117.974 114.554 0.052 0.000 2.770 272 T HA 0.459 4.812 4.350 0.004 0.000 0.283 272 T C -0.104 174.617 174.700 0.035 0.000 0.988 272 T CA 0.078 62.200 62.100 0.036 0.000 0.957 272 T CB 0.265 69.228 68.868 0.158 0.000 0.930 272 T HN 0.456 nan 8.240 nan 0.000 0.443 273 I N 4.240 124.788 120.570 -0.037 0.000 2.337 273 I HA 0.234 4.406 4.170 0.004 0.000 0.291 273 I C 0.422 176.545 176.117 0.011 0.000 1.046 273 I CA -0.643 60.659 61.300 0.004 0.000 1.324 273 I CB 0.597 38.589 38.000 -0.013 0.000 1.409 273 I HN 0.388 nan 8.210 nan 0.000 0.494 274 L N 5.913 127.156 121.223 0.033 0.000 2.485 274 L HA 0.221 4.564 4.340 0.004 0.000 0.275 274 L C 1.037 177.913 176.870 0.011 0.000 1.207 274 L CA 0.092 54.939 54.840 0.012 0.000 0.855 274 L CB 0.073 42.145 42.059 0.023 0.000 1.114 274 L HN 0.729 nan 8.230 nan 0.000 0.485 275 G N 0.984 109.779 108.800 -0.009 0.000 2.820 275 G HA2 0.536 4.498 3.960 0.004 0.000 0.291 275 G HA3 0.536 4.498 3.960 0.004 0.000 0.291 275 G C -1.231 173.665 174.900 -0.007 0.000 1.323 275 G CA -0.491 44.604 45.100 -0.008 0.000 1.055 275 G HN 0.662 nan 8.290 nan 0.000 0.520 276 D N -1.325 119.071 120.400 -0.007 0.000 2.588 276 D HA 0.317 4.960 4.640 0.004 0.000 0.268 276 D C -0.211 176.101 176.300 0.019 0.000 1.176 276 D CA -0.938 53.071 54.000 0.015 0.000 1.080 276 D CB 0.904 41.728 40.800 0.041 0.000 1.186 276 D HN 0.345 nan 8.370 nan 0.000 0.619 277 K N 0.036 120.474 120.400 0.063 0.000 2.383 277 K HA 0.247 4.569 4.320 0.004 0.000 0.286 277 K C -2.325 174.344 176.600 0.115 0.000 1.051 277 K CA -1.291 55.055 56.287 0.098 0.000 0.974 277 K CB 0.169 32.735 32.500 0.110 0.000 0.968 277 K HN 0.179 nan 8.250 nan 0.000 0.475 278 P HA 0.093 nan 4.420 nan 0.000 0.271 278 P C -1.155 176.161 177.300 0.026 0.000 1.216 278 P CA -0.067 62.921 63.100 -0.187 0.000 0.771 278 P CB 0.341 31.804 31.700 -0.394 0.000 0.864 279 F N 1.159 121.061 119.950 -0.080 0.000 2.664 279 F HA 0.708 5.237 4.527 0.003 0.000 0.317 279 F C -1.845 173.980 175.800 0.041 0.000 1.108 279 F CA -1.576 56.427 58.000 0.004 0.000 0.957 279 F CB 1.086 40.076 39.000 -0.017 0.000 1.365 279 F HN 0.210 nan 8.300 nan 0.000 0.475 280 Y N 1.859 122.273 120.300 0.189 0.000 2.409 280 Y HA 0.712 5.264 4.550 0.004 0.000 0.343 280 Y C -1.107 174.935 175.900 0.237 0.000 0.973 280 Y CA -1.371 56.781 58.100 0.086 0.000 1.064 280 Y CB 1.595 40.085 38.460 0.049 0.000 1.207 280 Y HN 0.927 nan 8.280 nan 0.000 0.452 281 R N 5.003 125.086 120.500 -0.696 0.000 2.510 281 R HA 0.739 5.081 4.340 0.004 0.000 0.294 281 R C -0.983 174.855 176.300 -0.770 0.000 1.056 281 R CA -0.501 55.286 56.100 -0.522 0.000 0.918 281 R CB 1.126 31.396 30.300 -0.050 0.000 1.187 281 R HN 0.934 nan 8.270 nan 0.000 0.437 282 A N 0.000 122.410 122.820 -0.683 0.000 2.254 282 A HA 0.000 4.322 4.320 0.004 0.000 0.244 282 A CA 0.000 51.859 52.037 -0.296 0.000 0.836 282 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486