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 2qbj_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.319 176.300 0.032 0.000 1.140 8 M CA 0.000 55.351 55.300 0.085 0.000 0.988 8 M CB 0.000 32.648 32.600 0.079 0.000 1.302 9 L N 0.608 121.849 121.223 0.029 0.000 4.565 9 L HA -0.412 3.928 4.340 0.000 0.000 0.053 9 L C 1.151 178.027 176.870 0.010 0.000 3.654 9 L CA 2.982 57.829 54.840 0.011 0.000 1.224 9 L CB -1.226 40.830 42.059 -0.006 0.000 3.186 9 L HN 0.664 nan 8.230 nan 0.000 0.916 10 K N 0.093 120.482 120.400 -0.018 0.000 2.519 10 K HA 0.065 4.385 4.320 0.000 0.000 0.196 10 K C 1.708 178.308 176.600 -0.001 0.000 1.041 10 K CA 0.867 57.139 56.287 -0.024 0.000 0.954 10 K CB -0.349 32.113 32.500 -0.063 0.000 0.774 10 K HN 0.596 nan 8.250 nan 0.000 0.480 11 A N 1.438 124.272 122.820 0.024 0.000 1.902 11 A HA -0.087 4.233 4.320 0.000 0.000 0.217 11 A C 2.178 179.889 177.584 0.212 0.000 1.181 11 A CA 1.634 53.752 52.037 0.134 0.000 0.623 11 A CB -0.827 18.282 19.000 0.182 0.000 0.818 11 A HN 0.392 nan 8.150 nan 0.000 0.443 12 G N -0.685 108.192 108.800 0.129 0.000 3.295 12 G HA2 0.325 4.285 3.960 0.000 0.000 0.231 12 G HA3 0.325 4.285 3.960 0.000 0.000 0.231 12 G C 0.193 175.166 174.900 0.122 0.000 1.277 12 G CA 0.677 45.852 45.100 0.125 0.000 1.013 12 G HN 0.436 nan 8.290 nan 0.000 0.509 13 V N 0.875 120.858 119.914 0.115 0.000 2.727 13 V HA 0.306 4.427 4.120 0.000 0.000 0.336 13 V C 0.584 176.682 176.094 0.007 0.000 1.228 13 V CA -0.009 62.320 62.300 0.047 0.000 1.270 13 V CB -0.905 30.931 31.823 0.021 0.000 1.486 13 V HN 0.691 nan 8.190 nan 0.000 0.638 14 H N -0.430 118.462 119.070 -0.297 0.000 1.861 14 H HA -0.054 4.502 4.556 0.000 0.000 0.121 14 H C 0.813 175.616 175.328 -0.875 0.000 0.908 14 H CA 0.596 56.310 56.048 -0.556 0.000 0.466 14 H CB -0.315 29.287 29.762 -0.267 0.000 0.372 14 H HN 0.383 nan 8.280 nan 0.000 0.255 15 F N 2.399 121.852 119.950 -0.828 0.000 1.382 15 F HA -0.168 4.359 4.527 0.000 0.000 0.066 15 F C 1.229 176.724 175.800 -0.510 0.000 0.133 15 F CA 0.865 58.496 58.000 -0.615 0.000 0.284 15 F CB -1.637 37.232 39.000 -0.218 0.000 0.713 15 F HN 0.379 nan 8.300 nan 0.000 0.665 16 G N -0.960 108.099 108.800 0.432 0.000 2.447 16 G HA2 0.397 4.357 3.960 0.000 0.000 0.269 16 G HA3 0.397 4.357 3.960 0.000 0.000 0.269 16 G C -0.958 174.219 174.900 0.461 0.000 1.455 16 G CA 0.746 46.050 45.100 0.341 0.000 1.061 16 G HN 1.393 nan 8.290 nan 0.000 0.545 17 H N -3.837 115.377 119.070 0.241 0.000 2.831 17 H HA 0.344 4.900 4.556 0.000 0.000 0.263 17 H C -1.194 174.238 175.328 0.173 0.000 1.457 17 H CA -0.109 56.057 56.048 0.197 0.000 1.130 17 H CB 0.241 30.080 29.762 0.129 0.000 1.789 17 H HN 0.564 nan 8.280 nan 0.000 0.511 18 Q N -0.231 119.379 119.800 -0.318 0.000 3.135 18 Q HA -0.141 4.199 4.340 0.000 0.000 0.048 18 Q C 0.809 176.748 176.000 -0.103 0.000 1.656 18 Q CA 1.302 56.990 55.803 -0.192 0.000 0.292 18 Q CB -1.040 27.714 28.738 0.027 0.000 0.586 18 Q HN 0.918 nan 8.270 nan 0.000 0.322 19 T N 1.529 115.896 114.554 -0.311 0.000 2.411 19 T HA -0.154 4.197 4.350 0.000 0.000 0.240 19 T C 0.844 175.353 174.700 -0.319 0.000 1.311 19 T CA 2.017 63.908 62.100 -0.349 0.000 1.306 19 T CB 0.142 68.719 68.868 -0.485 0.000 0.872 19 T HN 0.511 nan 8.240 nan 0.000 0.390 20 R N -0.433 119.859 120.500 -0.346 0.000 2.592 20 R HA 0.208 4.548 4.340 0.000 0.000 0.439 20 R C 1.037 177.617 176.300 0.467 0.000 0.995 20 R CA -0.105 55.991 56.100 -0.005 0.000 1.141 20 R CB -0.159 30.082 30.300 -0.098 0.000 1.495 20 R HN 0.535 nan 8.270 nan 0.000 0.579 21 Y N 0.516 121.083 120.300 0.445 0.000 2.314 21 Y HA -0.056 4.494 4.550 0.000 0.000 0.294 21 Y C 1.701 177.818 175.900 0.361 0.000 1.119 21 Y CA -0.621 57.677 58.100 0.329 0.000 1.179 21 Y CB -0.716 37.834 38.460 0.150 0.000 1.025 21 Y HN 0.160 nan 8.280 nan 0.000 0.541 22 W N 1.932 123.308 121.300 0.127 0.000 1.904 22 W HA -0.381 4.279 4.660 0.000 0.000 0.198 22 W C -0.064 176.438 176.519 -0.028 0.000 0.789 22 W CA 0.683 57.953 57.345 -0.125 0.000 1.692 22 W CB -1.387 27.719 29.460 -0.590 0.000 1.429 22 W HN 0.387 nan 8.180 nan 0.000 0.681 23 N N 0.618 119.072 118.700 -0.409 0.000 2.999 23 N HA 0.167 4.907 4.740 0.000 0.000 0.244 23 N C -2.448 172.667 175.510 -0.659 0.000 1.106 23 N CA -0.603 52.073 53.050 -0.624 0.000 1.018 23 N CB 1.442 39.797 38.487 -0.219 0.000 1.600 23 N HN -0.155 nan 8.380 nan 0.000 0.621 24 P HA -0.170 nan 4.420 nan 0.000 0.221 24 P C 0.445 177.689 177.300 -0.093 0.000 1.141 24 P CA 1.275 64.074 63.100 -0.502 0.000 0.794 24 P CB 0.210 31.671 31.700 -0.398 0.000 0.764 25 K N -1.721 118.624 120.400 -0.092 0.000 2.167 25 K HA 0.046 4.366 4.320 0.000 0.000 0.203 25 K C 1.703 178.391 176.600 0.145 0.000 1.052 25 K CA 0.956 57.253 56.287 0.018 0.000 0.956 25 K CB -0.202 32.306 32.500 0.013 0.000 0.735 25 K HN 0.113 nan 8.250 nan 0.000 0.451 26 M N 1.209 120.930 119.600 0.203 0.000 2.514 26 M HA -0.027 4.453 4.480 0.000 0.000 0.258 26 M C 1.847 178.313 176.300 0.276 0.000 1.119 26 M CA 0.910 56.446 55.300 0.394 0.000 1.111 26 M CB -0.423 32.358 32.600 0.302 0.000 1.390 26 M HN 0.087 nan 8.290 nan 0.000 0.475 27 K N 1.619 122.168 120.400 0.248 0.000 2.097 27 K HA -0.213 4.107 4.320 0.000 0.000 0.214 27 K C -1.180 175.399 176.600 -0.036 0.000 1.052 27 K CA 2.033 58.435 56.287 0.192 0.000 0.932 27 K CB -1.578 31.093 32.500 0.286 0.000 0.716 27 K HN 0.161 nan 8.250 nan 0.000 0.455 28 P HA -0.096 nan 4.420 nan 0.000 0.223 28 P C 0.394 177.383 177.300 -0.518 0.000 1.144 28 P CA 1.110 63.920 63.100 -0.484 0.000 0.783 28 P CB -0.080 31.164 31.700 -0.761 0.000 0.771 29 F N -2.122 117.855 119.950 0.045 0.000 2.653 29 F HA 0.273 4.801 4.527 0.000 0.000 0.304 29 F C 0.974 176.810 175.800 0.060 0.000 1.092 29 F CA -0.476 57.546 58.000 0.038 0.000 1.279 29 F CB -0.349 38.665 39.000 0.024 0.000 1.044 29 F HN -0.218 nan 8.300 nan 0.000 0.564 30 I N 0.149 120.817 120.570 0.163 0.000 2.359 30 I HA 0.114 4.284 4.170 0.000 0.000 0.294 30 I C 0.933 177.124 176.117 0.123 0.000 0.987 30 I CA -0.793 60.596 61.300 0.148 0.000 1.225 30 I CB 1.415 39.467 38.000 0.087 0.000 1.366 30 I HN 0.016 nan 8.210 nan 0.000 0.466 31 F N 5.861 125.831 119.950 0.033 0.000 1.999 31 F HA 0.265 4.792 4.527 0.000 0.000 0.293 31 F C 1.020 176.811 175.800 -0.015 0.000 1.173 31 F CA 0.982 58.988 58.000 0.010 0.000 1.162 31 F CB -0.172 38.837 39.000 0.015 0.000 0.981 31 F HN 0.349 nan 8.300 nan 0.000 0.479 32 G N -0.165 108.376 108.800 -0.432 0.000 2.635 32 G HA2 0.557 4.518 3.960 0.000 0.000 0.295 32 G HA3 0.557 4.518 3.960 0.000 0.000 0.295 32 G C -1.563 173.236 174.900 -0.169 0.000 1.359 32 G CA -0.335 44.444 45.100 -0.535 0.000 1.232 32 G HN 0.556 nan 8.290 nan 0.000 0.597 33 A N 2.246 124.964 122.820 -0.170 0.000 2.466 33 A HA 0.818 5.138 4.320 0.000 0.000 0.238 33 A C 0.739 178.230 177.584 -0.156 0.000 1.074 33 A CA 0.203 52.139 52.037 -0.169 0.000 0.774 33 A CB 0.349 19.155 19.000 -0.323 0.000 1.015 33 A HN 1.532 nan 8.150 nan 0.000 0.498 34 R N 1.478 121.890 120.500 -0.147 0.000 2.561 34 R HA 0.433 4.773 4.340 0.000 0.000 0.266 34 R C -0.511 175.707 176.300 -0.137 0.000 1.091 34 R CA -0.256 55.770 56.100 -0.123 0.000 0.927 34 R CB 0.514 30.769 30.300 -0.075 0.000 1.240 34 R HN 0.896 nan 8.270 nan 0.000 0.449 35 N N 2.040 120.667 118.700 -0.122 0.000 2.696 35 N HA -0.221 4.519 4.740 0.000 0.000 0.256 35 N C -0.949 174.482 175.510 -0.131 0.000 1.031 35 N CA 1.207 54.191 53.050 -0.111 0.000 0.730 35 N CB -0.347 38.080 38.487 -0.099 0.000 0.894 35 N HN 0.888 nan 8.380 nan 0.000 0.544 36 K N -2.566 117.739 120.400 -0.159 0.000 3.209 36 K HA -0.196 4.124 4.320 0.000 0.000 0.289 36 K C -0.757 175.689 176.600 -0.257 0.000 1.191 36 K CA 1.066 57.240 56.287 -0.189 0.000 0.851 36 K CB -1.271 31.149 32.500 -0.132 0.000 1.242 36 K HN 0.308 nan 8.250 nan 0.000 0.480 37 V N 0.896 120.637 119.914 -0.287 0.000 2.852 37 V HA 0.295 4.415 4.120 0.000 0.000 0.300 37 V C -0.756 175.175 176.094 -0.273 0.000 1.205 37 V CA -0.960 61.164 62.300 -0.294 0.000 0.940 37 V CB 1.170 32.920 31.823 -0.121 0.000 1.047 37 V HN 0.355 nan 8.190 nan 0.000 0.429 38 H N 6.378 125.387 119.070 -0.102 0.000 2.745 38 H HA 0.549 5.105 4.556 0.000 0.000 0.373 38 H C -0.127 175.210 175.328 0.015 0.000 1.226 38 H CA -0.236 55.761 56.048 -0.085 0.000 1.435 38 H CB 0.405 30.107 29.762 -0.099 0.000 1.461 38 H HN 0.473 nan 8.280 nan 0.000 0.616 39 I N 2.004 122.688 120.570 0.191 0.000 2.447 39 I HA 0.170 4.340 4.170 0.000 0.000 0.287 39 I C 0.064 176.331 176.117 0.251 0.000 1.023 39 I CA -0.689 60.740 61.300 0.216 0.000 1.083 39 I CB 1.033 39.187 38.000 0.257 0.000 1.245 39 I HN 0.530 nan 8.210 nan 0.000 0.434 40 I N 4.955 125.649 120.570 0.206 0.000 2.741 40 I HA -0.124 4.046 4.170 0.000 0.000 0.288 40 I C 1.046 177.278 176.117 0.191 0.000 1.192 40 I CA 0.246 61.658 61.300 0.187 0.000 1.426 40 I CB -0.070 38.021 38.000 0.152 0.000 1.367 40 I HN 0.536 nan 8.210 nan 0.000 0.563 41 N N 7.017 125.848 118.700 0.219 0.000 2.744 41 N HA 0.081 4.821 4.740 0.000 0.000 0.290 41 N C 1.024 176.597 175.510 0.106 0.000 1.206 41 N CA -0.036 53.145 53.050 0.217 0.000 1.119 41 N CB 0.105 38.728 38.487 0.228 0.000 1.449 41 N HN 0.560 nan 8.380 nan 0.000 0.514 42 L N 0.694 121.955 121.223 0.064 0.000 2.270 42 L HA -0.228 4.112 4.340 0.000 0.000 0.217 42 L C 1.702 178.583 176.870 0.018 0.000 1.107 42 L CA 1.168 56.034 54.840 0.042 0.000 0.772 42 L CB -0.466 41.666 42.059 0.122 0.000 0.902 42 L HN 0.583 nan 8.230 nan 0.000 0.439 43 E N 0.562 120.783 120.200 0.036 0.000 2.160 43 E HA -0.250 4.100 4.350 0.000 0.000 0.195 43 E C 1.788 178.413 176.600 0.042 0.000 0.991 43 E CA 1.191 57.618 56.400 0.046 0.000 0.810 43 E CB -0.053 29.688 29.700 0.067 0.000 0.742 43 E HN 0.215 nan 8.360 nan 0.000 0.466 44 K N 0.028 120.453 120.400 0.042 0.000 2.358 44 K HA 0.095 4.415 4.320 0.000 0.000 0.200 44 K C 1.286 177.872 176.600 -0.024 0.000 1.030 44 K CA 0.354 56.668 56.287 0.046 0.000 1.097 44 K CB 0.465 33.025 32.500 0.100 0.000 0.862 44 K HN -0.079 nan 8.250 nan 0.000 0.534 45 T N -0.585 113.878 114.554 -0.151 0.000 2.978 45 T HA -0.075 4.275 4.350 0.000 0.000 0.262 45 T C 1.718 175.950 174.700 -0.780 0.000 1.063 45 T CA 1.016 62.818 62.100 -0.497 0.000 1.140 45 T CB -0.055 68.432 68.868 -0.634 0.000 0.886 45 T HN 0.110 nan 8.240 nan 0.000 0.470 46 V N 2.761 122.480 119.914 -0.326 0.000 2.324 46 V HA -0.098 4.022 4.120 0.000 0.000 0.250 46 V C -0.885 175.272 176.094 0.104 0.000 1.060 46 V CA 1.675 64.016 62.300 0.068 0.000 1.042 46 V CB -1.329 30.602 31.823 0.179 0.000 0.650 46 V HN 0.295 nan 8.190 nan 0.000 0.450 47 P HA -0.137 nan 4.420 nan 0.000 0.215 47 P C 2.245 179.619 177.300 0.123 0.000 1.157 47 P CA 2.308 65.463 63.100 0.092 0.000 0.863 47 P CB -0.254 31.490 31.700 0.073 0.000 0.787 48 M N -2.955 116.673 119.600 0.048 0.000 2.159 48 M HA -0.129 4.351 4.480 0.000 0.000 0.263 48 M C 1.869 178.326 176.300 0.261 0.000 1.063 48 M CA 1.806 57.170 55.300 0.107 0.000 1.110 48 M CB -1.711 30.865 32.600 -0.040 0.000 1.374 48 M HN -0.131 nan 8.290 nan 0.000 0.411 49 F N 2.265 122.327 119.950 0.187 0.000 2.065 49 F HA -0.230 4.297 4.527 0.000 0.000 0.298 49 F C 2.449 178.395 175.800 0.243 0.000 1.112 49 F CA 1.322 59.490 58.000 0.280 0.000 1.212 49 F CB -1.291 37.829 39.000 0.199 0.000 0.975 49 F HN 0.296 nan 8.300 nan 0.000 0.476 50 N N -0.428 118.487 118.700 0.359 0.000 2.240 50 N HA -0.115 4.625 4.740 0.000 0.000 0.187 50 N C 1.867 177.469 175.510 0.154 0.000 1.042 50 N CA 0.688 53.853 53.050 0.192 0.000 0.861 50 N CB -0.847 37.730 38.487 0.150 0.000 1.026 50 N HN 0.178 nan 8.380 nan 0.000 0.441 51 E N 1.389 121.700 120.200 0.185 0.000 2.164 51 E HA -0.251 4.099 4.350 0.000 0.000 0.206 51 E C 1.689 178.417 176.600 0.214 0.000 1.032 51 E CA 1.419 57.944 56.400 0.208 0.000 0.832 51 E CB -0.093 29.759 29.700 0.253 0.000 0.742 51 E HN 0.333 nan 8.360 nan 0.000 0.460 52 A N 0.701 123.660 122.820 0.231 0.000 1.828 52 A HA -0.189 4.131 4.320 0.000 0.000 0.215 52 A C 2.207 179.684 177.584 -0.178 0.000 1.203 52 A CA 1.547 53.639 52.037 0.092 0.000 0.614 52 A CB -0.872 18.312 19.000 0.308 0.000 0.844 52 A HN 0.217 nan 8.150 nan 0.000 0.445 53 L N 0.081 121.217 121.223 -0.144 0.000 2.189 53 L HA -0.212 4.128 4.340 0.000 0.000 0.214 53 L C 2.905 179.645 176.870 -0.217 0.000 1.097 53 L CA 1.785 56.461 54.840 -0.274 0.000 0.764 53 L CB -0.997 40.912 42.059 -0.250 0.000 0.900 53 L HN 0.439 nan 8.230 nan 0.000 0.436 54 A N -0.846 121.909 122.820 -0.109 0.000 1.978 54 A HA -0.169 4.151 4.320 0.000 0.000 0.220 54 A C 2.184 179.718 177.584 -0.083 0.000 1.170 54 A CA 1.525 53.526 52.037 -0.060 0.000 0.636 54 A CB -0.291 18.720 19.000 0.018 0.000 0.810 54 A HN 0.419 nan 8.150 nan 0.000 0.448 55 E N -0.668 119.444 120.200 -0.147 0.000 2.385 55 E HA 0.025 4.375 4.350 0.000 0.000 0.194 55 E C 1.688 178.162 176.600 -0.210 0.000 1.013 55 E CA 0.248 56.570 56.400 -0.130 0.000 0.866 55 E CB -0.258 29.347 29.700 -0.159 0.000 0.832 55 E HN 0.494 nan 8.360 nan 0.000 0.500 56 L N 2.629 123.624 121.223 -0.379 0.000 1.961 56 L HA -0.173 4.167 4.340 0.000 0.000 0.209 56 L C 2.108 178.853 176.870 -0.210 0.000 1.075 56 L CA 1.761 56.355 54.840 -0.410 0.000 0.749 56 L CB -1.268 40.468 42.059 -0.539 0.000 0.890 56 L HN 0.181 nan 8.230 nan 0.000 0.433 57 N N -0.166 118.426 118.700 -0.179 0.000 2.184 57 N HA -0.278 4.463 4.740 0.000 0.000 0.190 57 N C 1.725 177.193 175.510 -0.070 0.000 1.011 57 N CA 1.441 54.424 53.050 -0.111 0.000 0.867 57 N CB -0.448 37.980 38.487 -0.099 0.000 0.993 57 N HN 0.295 nan 8.380 nan 0.000 0.433 58 K N 1.100 121.461 120.400 -0.066 0.000 1.978 58 K HA -0.135 4.185 4.320 0.000 0.000 0.214 58 K C 2.005 178.598 176.600 -0.012 0.000 1.049 58 K CA 1.909 58.180 56.287 -0.027 0.000 0.939 58 K CB -0.310 32.184 32.500 -0.010 0.000 0.721 58 K HN 0.455 nan 8.250 nan 0.000 0.441 59 I N -1.510 119.054 120.570 -0.009 0.000 3.251 59 I HA 0.112 4.282 4.170 0.000 0.000 0.277 59 I C 1.981 178.105 176.117 0.011 0.000 1.268 59 I CA 0.909 62.218 61.300 0.015 0.000 1.449 59 I CB -0.580 37.447 38.000 0.045 0.000 1.083 59 I HN -0.029 nan 8.210 nan 0.000 0.464 60 A N 1.444 124.253 122.820 -0.017 0.000 2.014 60 A HA -0.097 4.223 4.320 0.000 0.000 0.218 60 A C 2.482 180.063 177.584 -0.006 0.000 1.163 60 A CA 1.462 53.493 52.037 -0.010 0.000 0.652 60 A CB -1.033 17.937 19.000 -0.049 0.000 0.808 60 A HN 0.601 nan 8.150 nan 0.000 0.449 61 S N 0.616 116.308 115.700 -0.014 0.000 2.392 61 S HA -0.207 4.263 4.470 0.000 0.000 0.232 61 S C 0.979 175.579 174.600 -0.000 0.000 1.041 61 S CA 1.321 59.514 58.200 -0.011 0.000 1.026 61 S CB -0.407 62.786 63.200 -0.011 0.000 0.845 61 S HN 0.577 nan 8.310 nan 0.000 0.465 62 R N 1.714 122.220 120.500 0.010 0.000 3.070 62 R HA 0.496 4.836 4.340 0.000 0.000 0.252 62 R C -0.186 176.133 176.300 0.032 0.000 1.370 62 R CA -0.388 55.722 56.100 0.017 0.000 1.482 62 R CB -0.561 29.750 30.300 0.017 0.000 1.220 62 R HN 0.218 nan 8.270 nan 0.000 0.622 63 K N 0.743 121.162 120.400 0.032 0.000 3.003 63 K HA -0.192 4.128 4.320 0.000 0.000 0.257 63 K C 0.275 176.936 176.600 0.102 0.000 0.958 63 K CA 0.967 57.287 56.287 0.056 0.000 0.707 63 K CB -1.323 31.214 32.500 0.063 0.000 1.279 63 K HN 0.945 nan 8.250 nan 0.000 0.479 64 G N 1.814 110.662 108.800 0.081 0.000 2.118 64 G HA2 -0.152 3.808 3.960 0.000 0.000 0.268 64 G HA3 -0.152 3.808 3.960 0.000 0.000 0.268 64 G C 0.031 175.061 174.900 0.217 0.000 1.006 64 G CA -0.065 45.101 45.100 0.109 0.000 1.066 64 G HN 0.237 nan 8.290 nan 0.000 0.388 65 K N 2.799 123.352 120.400 0.256 0.000 2.079 65 K HA 0.044 4.364 4.320 0.000 0.000 0.255 65 K C 0.243 177.070 176.600 0.378 0.000 1.114 65 K CA -0.065 56.475 56.287 0.421 0.000 1.056 65 K CB 0.239 32.759 32.500 0.034 0.000 1.176 65 K HN 0.312 nan 8.250 nan 0.000 0.353 66 I N 4.387 125.279 120.570 0.536 0.000 2.287 66 I HA 0.122 4.292 4.170 0.000 0.000 0.290 66 I C 0.150 176.700 176.117 0.721 0.000 1.069 66 I CA -0.513 61.069 61.300 0.469 0.000 1.237 66 I CB 0.247 38.467 38.000 0.367 0.000 1.418 66 I HN 0.411 nan 8.210 nan 0.000 0.481 67 L N 6.657 128.212 121.223 0.553 0.000 2.312 67 L HA 0.308 4.648 4.340 0.000 0.000 0.287 67 L C -0.411 176.845 176.870 0.644 0.000 1.091 67 L CA -0.463 54.736 54.840 0.598 0.000 0.846 67 L CB 0.193 42.473 42.059 0.369 0.000 1.219 67 L HN 0.250 nan 8.230 nan 0.000 0.439 68 F N 3.746 123.956 119.950 0.433 0.000 2.484 68 F HA 0.227 4.755 4.527 0.000 0.000 0.360 68 F C 0.413 176.465 175.800 0.419 0.000 1.101 68 F CA -0.395 57.882 58.000 0.462 0.000 1.251 68 F CB 0.936 40.193 39.000 0.429 0.000 1.132 68 F HN 0.001 nan 8.300 nan 0.000 0.570 69 V N 1.977 122.163 119.914 0.453 0.000 2.443 69 V HA 0.827 4.947 4.120 0.000 0.000 0.293 69 V C 0.028 176.276 176.094 0.258 0.000 1.021 69 V CA -0.776 61.724 62.300 0.334 0.000 0.848 69 V CB 1.441 33.350 31.823 0.144 0.000 0.998 69 V HN 0.930 nan 8.190 nan 0.000 0.424 70 G N 1.963 110.945 108.800 0.302 0.000 2.152 70 G HA2 0.458 4.418 3.960 0.000 0.000 0.290 70 G HA3 0.458 4.418 3.960 0.000 0.000 0.290 70 G C -0.086 174.964 174.900 0.249 0.000 1.307 70 G CA 0.127 45.371 45.100 0.239 0.000 1.289 70 G HN 0.545 nan 8.290 nan 0.000 0.612 71 T N 0.659 115.362 114.554 0.249 0.000 3.038 71 T HA 0.072 4.422 4.350 0.000 0.000 0.244 71 T C 1.207 176.002 174.700 0.159 0.000 1.016 71 T CA 0.141 62.379 62.100 0.230 0.000 1.098 71 T CB -0.045 68.993 68.868 0.282 0.000 0.954 71 T HN 0.702 nan 8.240 nan 0.000 0.469 72 K N 3.546 124.032 120.400 0.145 0.000 2.365 72 K HA 0.013 4.333 4.320 0.000 0.000 0.268 72 K C 1.026 177.620 176.600 -0.011 0.000 1.173 72 K CA -0.077 56.177 56.287 -0.054 0.000 1.204 72 K CB 0.571 32.995 32.500 -0.127 0.000 0.832 72 K HN -0.099 nan 8.250 nan 0.000 0.481 73 R N 3.925 124.412 120.500 -0.022 0.000 2.310 73 R HA -0.415 3.925 4.340 0.000 0.000 0.200 73 R C 1.816 178.121 176.300 0.008 0.000 1.076 73 R CA 3.087 59.182 56.100 -0.008 0.000 0.499 73 R CB -1.436 28.856 30.300 -0.012 0.000 0.797 73 R HN 0.961 nan 8.270 nan 0.000 0.279 74 A N -0.691 122.132 122.820 0.006 0.000 1.863 74 A HA -0.186 4.134 4.320 0.000 0.000 0.218 74 A C 2.464 180.063 177.584 0.025 0.000 1.233 74 A CA 3.626 55.671 52.037 0.013 0.000 0.655 74 A CB -1.667 17.337 19.000 0.008 0.000 0.839 74 A HN 0.888 nan 8.150 nan 0.000 0.454 75 A N -1.142 121.702 122.820 0.040 0.000 1.917 75 A HA -0.192 4.128 4.320 0.000 0.000 0.219 75 A C 2.423 180.049 177.584 0.069 0.000 1.182 75 A CA 2.729 54.806 52.037 0.067 0.000 0.633 75 A CB -1.344 17.714 19.000 0.098 0.000 0.819 75 A HN 0.905 nan 8.150 nan 0.000 0.448 76 S N -0.501 115.244 115.700 0.076 0.000 2.452 76 S HA -0.348 4.122 4.470 0.000 0.000 0.253 76 S C 1.976 176.612 174.600 0.060 0.000 1.061 76 S CA 2.228 60.482 58.200 0.091 0.000 1.273 76 S CB -0.597 62.636 63.200 0.055 0.000 1.191 76 S HN 0.690 nan 8.310 nan 0.000 0.430 77 E N 0.127 120.352 120.200 0.041 0.000 2.331 77 E HA -0.125 4.225 4.350 0.000 0.000 0.199 77 E C 1.862 178.442 176.600 -0.033 0.000 1.008 77 E CA 0.895 57.305 56.400 0.016 0.000 0.843 77 E CB -0.303 29.409 29.700 0.020 0.000 0.761 77 E HN 0.609 nan 8.360 nan 0.000 0.507 78 A N -0.033 122.771 122.820 -0.027 0.000 1.871 78 A HA -0.021 4.299 4.320 0.000 0.000 0.211 78 A C 2.311 179.835 177.584 -0.101 0.000 1.207 78 A CA 0.665 52.675 52.037 -0.045 0.000 0.620 78 A CB -0.480 18.520 19.000 -0.001 0.000 0.860 78 A HN 0.159 nan 8.150 nan 0.000 0.450 79 V N 2.216 122.088 119.914 -0.070 0.000 2.278 79 V HA -0.427 3.693 4.120 0.000 0.000 0.251 79 V C 2.551 178.313 176.094 -0.554 0.000 1.062 79 V CA 2.749 64.980 62.300 -0.115 0.000 1.038 79 V CB -1.261 30.603 31.823 0.068 0.000 0.646 79 V HN 0.834 nan 8.190 nan 0.000 0.447 80 K N 0.708 120.602 120.400 -0.844 0.000 2.015 80 K HA -0.289 4.031 4.320 0.000 0.000 0.220 80 K C 1.727 177.867 176.600 -0.767 0.000 1.055 80 K CA 2.324 57.747 56.287 -1.440 0.000 0.951 80 K CB -0.980 31.140 32.500 -0.635 0.000 0.725 80 K HN 0.481 nan 8.250 nan 0.000 0.449 81 D N 1.517 121.679 120.400 -0.397 0.000 2.120 81 D HA -0.242 4.398 4.640 0.000 0.000 0.191 81 D C 2.222 178.363 176.300 -0.263 0.000 0.994 81 D CA 1.940 55.792 54.000 -0.247 0.000 0.838 81 D CB -0.578 40.127 40.800 -0.158 0.000 0.976 81 D HN 0.432 nan 8.370 nan 0.000 0.447 82 A N 1.681 124.352 122.820 -0.248 0.000 1.849 82 A HA -0.174 4.146 4.320 0.000 0.000 0.217 82 A C 2.413 179.744 177.584 -0.422 0.000 1.202 82 A CA 3.140 55.032 52.037 -0.241 0.000 0.629 82 A CB -1.158 17.765 19.000 -0.128 0.000 0.834 82 A HN 0.306 nan 8.150 nan 0.000 0.447 83 A N -1.418 120.992 122.820 -0.684 0.000 2.139 83 A HA -0.010 4.310 4.320 0.000 0.000 0.221 83 A C 2.097 179.378 177.584 -0.504 0.000 1.159 83 A CA 1.630 52.998 52.037 -1.114 0.000 0.662 83 A CB -0.437 17.970 19.000 -0.989 0.000 0.796 83 A HN 0.609 nan 8.150 nan 0.000 0.463 84 L N -1.542 119.489 121.223 -0.320 0.000 2.515 84 L HA 0.129 4.469 4.340 0.000 0.000 0.223 84 L C 1.253 178.019 176.870 -0.173 0.000 1.079 84 L CA 0.399 55.148 54.840 -0.152 0.000 0.857 84 L CB 0.261 42.295 42.059 -0.042 0.000 1.050 84 L HN 0.189 nan 8.230 nan 0.000 0.476 85 S N -0.101 115.481 115.700 -0.196 0.000 3.009 85 S HA 0.073 4.543 4.470 0.000 0.000 0.243 85 S C -0.137 174.372 174.600 -0.152 0.000 1.012 85 S CA 0.211 58.320 58.200 -0.152 0.000 1.113 85 S CB -1.112 62.004 63.200 -0.140 0.000 0.827 85 S HN 0.563 nan 8.310 nan 0.000 0.495 86 C N -0.159 119.036 119.300 -0.175 0.000 2.951 86 C HA 0.188 4.648 4.460 0.000 0.000 0.331 86 C C -1.254 173.614 174.990 -0.203 0.000 1.256 86 C CA -1.123 57.799 59.018 -0.160 0.000 1.176 86 C CB 0.167 27.822 27.740 -0.143 0.000 1.349 86 C HN 0.340 nan 8.230 nan 0.000 0.473 87 D N 2.531 122.828 120.400 -0.172 0.000 2.606 87 D HA 0.361 5.001 4.640 0.000 0.000 0.234 87 D C 0.347 176.472 176.300 -0.291 0.000 1.140 87 D CA 1.228 55.093 54.000 -0.225 0.000 1.182 87 D CB 0.091 40.819 40.800 -0.120 0.000 1.130 87 D HN 0.561 nan 8.370 nan 0.000 0.485 88 Q N 0.388 119.918 119.800 -0.451 0.000 2.892 88 Q HA 0.703 5.043 4.340 0.000 0.000 0.307 88 Q C -0.996 174.562 176.000 -0.736 0.000 1.039 88 Q CA -0.867 54.719 55.803 -0.362 0.000 0.792 88 Q CB 1.351 29.954 28.738 -0.225 0.000 1.504 88 Q HN 0.144 nan 8.270 nan 0.000 0.487 89 F N -0.075 119.962 119.950 0.144 0.000 2.629 89 F HA 0.785 5.312 4.527 0.000 0.000 0.316 89 F C -0.835 175.158 175.800 0.322 0.000 1.081 89 F CA -0.949 57.141 58.000 0.149 0.000 0.954 89 F CB 1.588 40.663 39.000 0.125 0.000 1.337 89 F HN 0.576 nan 8.300 nan 0.000 0.474 90 F N -1.546 118.597 119.950 0.322 0.000 2.741 90 F HA 0.876 5.403 4.527 0.000 0.000 0.313 90 F C -2.134 173.836 175.800 0.283 0.000 1.153 90 F CA -1.520 56.670 58.000 0.318 0.000 0.931 90 F CB 1.513 40.620 39.000 0.178 0.000 1.335 90 F HN 0.235 nan 8.300 nan 0.000 0.460 91 V N 2.467 122.691 119.914 0.517 0.000 2.555 91 V HA 0.235 4.355 4.120 0.000 0.000 0.283 91 V C -0.903 175.495 176.094 0.506 0.000 1.020 91 V CA -0.668 61.858 62.300 0.377 0.000 0.883 91 V CB 1.173 33.213 31.823 0.361 0.000 1.030 91 V HN 0.886 nan 8.190 nan 0.000 0.448 92 N N 1.119 120.156 118.700 0.561 0.000 2.205 92 N HA 0.134 4.874 4.740 0.000 0.000 0.201 92 N C 0.001 175.743 175.510 0.387 0.000 1.128 92 N CA -0.073 53.263 53.050 0.476 0.000 0.867 92 N CB 0.146 38.917 38.487 0.473 0.000 0.996 92 N HN 0.678 nan 8.380 nan 0.000 0.503 93 H N 1.653 120.848 119.070 0.208 0.000 2.589 93 H HA 0.373 4.929 4.556 0.000 0.000 0.335 93 H C -0.280 175.130 175.328 0.137 0.000 1.019 93 H CA -0.951 55.188 56.048 0.152 0.000 1.213 93 H CB 1.210 31.036 29.762 0.108 0.000 1.472 93 H HN 0.079 nan 8.280 nan 0.000 0.508 94 R N 1.649 122.267 120.500 0.196 0.000 2.588 94 R HA -0.246 4.094 4.340 0.000 0.000 0.215 94 R C -0.867 175.544 176.300 0.185 0.000 0.901 94 R CA 0.153 56.354 56.100 0.168 0.000 0.881 94 R CB -1.414 28.957 30.300 0.118 0.000 2.286 94 R HN 0.761 nan 8.270 nan 0.000 0.480 95 W N 5.625 126.950 121.300 0.042 0.000 2.858 95 W HA 0.059 4.719 4.660 0.000 0.000 0.382 95 W C 0.528 177.050 176.519 0.005 0.000 1.324 95 W CA -0.105 57.258 57.345 0.030 0.000 1.444 95 W CB 0.204 29.667 29.460 0.005 0.000 1.577 95 W HN 0.498 nan 8.180 nan 0.000 0.532 96 L N 4.833 125.890 121.223 -0.276 0.000 2.581 96 L HA -0.078 4.262 4.340 0.000 0.000 0.299 96 L C 1.339 178.031 176.870 -0.297 0.000 1.261 96 L CA 1.108 55.789 54.840 -0.265 0.000 0.866 96 L CB -0.538 41.326 42.059 -0.325 0.000 1.113 96 L HN 0.615 nan 8.230 nan 0.000 0.514 97 G N 1.342 110.085 108.800 -0.095 0.000 2.519 97 G HA2 0.430 4.390 3.960 0.000 0.000 0.306 97 G HA3 0.430 4.390 3.960 0.000 0.000 0.306 97 G C 0.841 175.710 174.900 -0.051 0.000 0.965 97 G CA 0.397 45.502 45.100 0.009 0.000 1.291 97 G HN 1.156 nan 8.290 nan 0.000 0.450 98 G N 2.861 111.625 108.800 -0.061 0.000 2.184 98 G HA2 -0.296 3.665 3.960 0.000 0.000 0.206 98 G HA3 -0.296 3.665 3.960 0.000 0.000 0.206 98 G C 1.414 176.237 174.900 -0.128 0.000 0.995 98 G CA 0.493 45.573 45.100 -0.034 0.000 0.651 98 G HN 0.956 nan 8.290 nan 0.000 0.511 99 M N -0.944 118.438 119.600 -0.363 0.000 2.337 99 M HA 0.125 4.605 4.480 0.000 0.000 0.261 99 M C 2.102 178.365 176.300 -0.062 0.000 1.067 99 M CA 1.675 56.785 55.300 -0.316 0.000 1.074 99 M CB -0.443 31.835 32.600 -0.536 0.000 1.395 99 M HN 0.209 nan 8.290 nan 0.000 0.431 100 L N -0.210 121.016 121.223 0.005 0.000 2.265 100 L HA 0.087 4.428 4.340 0.000 0.000 0.195 100 L C 2.811 179.796 176.870 0.190 0.000 1.083 100 L CA 1.777 56.732 54.840 0.193 0.000 0.798 100 L CB -1.136 41.122 42.059 0.331 0.000 0.989 100 L HN 0.340 nan 8.230 nan 0.000 0.472 101 T N -0.670 113.986 114.554 0.169 0.000 2.701 101 T HA -0.168 4.182 4.350 0.000 0.000 0.263 101 T C 1.300 176.071 174.700 0.120 0.000 1.040 101 T CA 1.351 63.529 62.100 0.130 0.000 1.147 101 T CB -0.239 68.698 68.868 0.116 0.000 0.865 101 T HN 0.145 nan 8.240 nan 0.000 0.426 102 N N 0.230 118.984 118.700 0.089 0.000 2.802 102 N HA 0.094 4.834 4.740 0.000 0.000 0.288 102 N C 0.462 176.007 175.510 0.059 0.000 1.268 102 N CA -0.360 52.725 53.050 0.058 0.000 1.035 102 N CB -0.826 37.665 38.487 0.006 0.000 1.353 102 N HN 0.590 nan 8.380 nan 0.000 0.522 103 W N 1.817 123.088 121.300 -0.048 0.000 2.335 103 W HA -0.248 4.412 4.660 0.000 0.000 0.311 103 W C 1.991 178.478 176.519 -0.054 0.000 1.213 103 W CA 2.356 59.663 57.345 -0.062 0.000 1.274 103 W CB 0.053 29.481 29.460 -0.054 0.000 1.148 103 W HN 0.305 nan 8.180 nan 0.000 0.498 104 K N -1.475 119.065 120.400 0.234 0.000 2.107 104 K HA -0.244 4.077 4.320 0.000 0.000 0.211 104 K C 1.705 178.216 176.600 -0.149 0.000 1.049 104 K CA 2.339 58.676 56.287 0.082 0.000 0.927 104 K CB -1.204 31.374 32.500 0.129 0.000 0.714 104 K HN 0.107 nan 8.250 nan 0.000 0.452 105 T N 0.665 115.141 114.554 -0.131 0.000 2.939 105 T HA 0.030 4.380 4.350 0.000 0.000 0.254 105 T C 2.020 176.580 174.700 -0.233 0.000 1.041 105 T CA 0.877 62.887 62.100 -0.150 0.000 1.142 105 T CB 0.010 68.825 68.868 -0.088 0.000 0.874 105 T HN 0.054 nan 8.240 nan 0.000 0.452 106 V N 3.058 122.804 119.914 -0.280 0.000 2.515 106 V HA -0.202 3.919 4.120 0.000 0.000 0.250 106 V C 2.568 178.384 176.094 -0.463 0.000 1.058 106 V CA 1.885 63.990 62.300 -0.324 0.000 1.064 106 V CB -0.754 30.887 31.823 -0.302 0.000 0.675 106 V HN 0.533 nan 8.190 nan 0.000 0.461 107 R N 0.472 120.503 120.500 -0.782 0.000 2.127 107 R HA -0.188 4.152 4.340 0.000 0.000 0.238 107 R C 2.053 178.053 176.300 -0.500 0.000 1.134 107 R CA 1.363 56.905 56.100 -0.929 0.000 0.975 107 R CB -0.662 28.537 30.300 -1.835 0.000 0.865 107 R HN 0.355 nan 8.270 nan 0.000 0.447 108 Q N 1.171 120.742 119.800 -0.382 0.000 2.112 108 Q HA -0.115 4.225 4.340 0.000 0.000 0.206 108 Q C 2.275 178.164 176.000 -0.185 0.000 0.987 108 Q CA 2.139 57.803 55.803 -0.231 0.000 0.858 108 Q CB -0.393 28.241 28.738 -0.173 0.000 0.905 108 Q HN 0.470 nan 8.270 nan 0.000 0.420 109 S N 0.973 116.556 115.700 -0.194 0.000 2.353 109 S HA -0.123 4.347 4.470 0.000 0.000 0.222 109 S C 2.103 176.618 174.600 -0.141 0.000 1.035 109 S CA 1.093 59.203 58.200 -0.149 0.000 1.025 109 S CB -0.371 62.738 63.200 -0.152 0.000 0.902 109 S HN 0.320 nan 8.310 nan 0.000 0.440 110 I N 1.895 122.359 120.570 -0.177 0.000 2.113 110 I HA -0.330 3.840 4.170 0.000 0.000 0.242 110 I C 2.593 178.645 176.117 -0.108 0.000 1.064 110 I CA 1.682 62.897 61.300 -0.142 0.000 1.320 110 I CB -0.451 37.453 38.000 -0.161 0.000 1.028 110 I HN 0.332 nan 8.210 nan 0.000 0.406 111 K N 1.295 121.624 120.400 -0.117 0.000 2.044 111 K HA -0.309 4.011 4.320 0.000 0.000 0.210 111 K C 2.329 178.889 176.600 -0.067 0.000 1.049 111 K CA 2.111 58.349 56.287 -0.082 0.000 0.927 111 K CB -0.188 32.261 32.500 -0.085 0.000 0.713 111 K HN 0.031 nan 8.250 nan 0.000 0.443 112 R N 1.432 121.888 120.500 -0.072 0.000 2.096 112 R HA -0.166 4.174 4.340 0.000 0.000 0.240 112 R C 2.407 178.676 176.300 -0.050 0.000 1.139 112 R CA 1.962 58.029 56.100 -0.055 0.000 0.952 112 R CB -0.897 29.370 30.300 -0.056 0.000 0.854 112 R HN 0.492 nan 8.270 nan 0.000 0.436 113 L N 0.156 121.343 121.223 -0.061 0.000 2.042 113 L HA -0.204 4.136 4.340 0.000 0.000 0.210 113 L C 1.706 178.540 176.870 -0.060 0.000 1.076 113 L CA 1.668 56.472 54.840 -0.060 0.000 0.749 113 L CB -0.378 41.639 42.059 -0.069 0.000 0.893 113 L HN 0.105 nan 8.230 nan 0.000 0.432 114 K N 1.126 121.493 120.400 -0.056 0.000 1.969 114 K HA -0.239 4.081 4.320 0.000 0.000 0.223 114 K C 1.807 178.376 176.600 -0.051 0.000 1.048 114 K CA 2.156 58.414 56.287 -0.049 0.000 0.983 114 K CB -1.210 31.267 32.500 -0.039 0.000 0.738 114 K HN 0.665 nan 8.250 nan 0.000 0.446 115 D N 0.954 121.329 120.400 -0.042 0.000 2.239 115 D HA -0.202 4.438 4.640 0.000 0.000 0.202 115 D C 2.010 178.282 176.300 -0.046 0.000 0.993 115 D CA 1.208 55.186 54.000 -0.036 0.000 0.874 115 D CB -0.529 40.256 40.800 -0.024 0.000 0.922 115 D HN 0.181 nan 8.370 nan 0.000 0.464 116 L N -0.184 121.008 121.223 -0.051 0.000 2.072 116 L HA -0.076 4.264 4.340 0.000 0.000 0.205 116 L C 2.667 179.448 176.870 -0.148 0.000 1.079 116 L CA 1.296 56.098 54.840 -0.063 0.000 0.752 116 L CB -0.370 41.666 42.059 -0.038 0.000 0.906 116 L HN 0.046 nan 8.230 nan 0.000 0.436 117 E N -0.515 119.606 120.200 -0.131 0.000 2.160 117 E HA -0.250 4.101 4.350 0.000 0.000 0.195 117 E C 2.071 178.558 176.600 -0.188 0.000 0.991 117 E CA 1.870 58.172 56.400 -0.164 0.000 0.810 117 E CB -0.040 29.596 29.700 -0.107 0.000 0.742 117 E HN 0.589 nan 8.360 nan 0.000 0.466 118 T N -0.594 113.879 114.554 -0.136 0.000 2.833 118 T HA -0.177 4.173 4.350 0.000 0.000 0.269 118 T C 1.761 176.371 174.700 -0.151 0.000 1.054 118 T CA 0.785 62.817 62.100 -0.112 0.000 1.135 118 T CB 0.007 68.837 68.868 -0.064 0.000 0.869 118 T HN -0.007 nan 8.240 nan 0.000 0.466 119 Q N 2.155 121.833 119.800 -0.203 0.000 1.967 119 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 119 Q C 2.941 178.557 176.000 -0.641 0.000 0.985 119 Q CA 2.060 57.724 55.803 -0.232 0.000 0.839 119 Q CB -1.398 27.283 28.738 -0.094 0.000 0.906 119 Q HN 0.797 nan 8.270 nan 0.000 0.423 120 S N 1.263 116.162 115.700 -1.335 0.000 2.399 120 S HA -0.310 4.160 4.470 0.000 0.000 0.235 120 S C 1.955 176.281 174.600 -0.458 0.000 1.063 120 S CA 2.031 59.383 58.200 -1.414 0.000 1.070 120 S CB -0.397 62.339 63.200 -0.774 0.000 0.904 120 S HN 0.450 nan 8.310 nan 0.000 0.456 121 Q N 2.688 122.319 119.800 -0.282 0.000 2.089 121 Q HA -0.017 4.323 4.340 0.000 0.000 0.195 121 Q C 0.744 176.712 176.000 -0.052 0.000 0.963 121 Q CA 1.473 57.206 55.803 -0.116 0.000 0.834 121 Q CB -0.864 27.816 28.738 -0.097 0.000 0.906 121 Q HN 0.819 nan 8.270 nan 0.000 0.452 122 D N -1.012 119.353 120.400 -0.058 0.000 2.354 122 D HA 0.070 4.710 4.640 0.000 0.000 0.238 122 D C 1.194 177.536 176.300 0.069 0.000 1.250 122 D CA 0.823 54.824 54.000 0.003 0.000 0.911 122 D CB 0.448 41.248 40.800 -0.000 0.000 1.163 122 D HN 0.135 nan 8.370 nan 0.000 0.456 123 G N -0.378 108.462 108.800 0.067 0.000 2.396 123 G HA2 -0.134 3.826 3.960 0.000 0.000 0.214 123 G HA3 -0.134 3.826 3.960 0.000 0.000 0.214 123 G C 1.076 176.041 174.900 0.109 0.000 1.166 123 G CA 0.665 45.815 45.100 0.083 0.000 0.793 123 G HN 0.590 nan 8.290 nan 0.000 0.533 124 T N -0.060 114.551 114.554 0.095 0.000 4.622 124 T HA 0.249 4.599 4.350 0.000 0.000 0.223 124 T C 0.233 175.040 174.700 0.179 0.000 0.939 124 T CA 0.171 62.327 62.100 0.094 0.000 1.070 124 T CB -0.662 68.243 68.868 0.062 0.000 1.391 124 T HN 0.282 nan 8.240 nan 0.000 1.063 125 F N 1.519 121.466 119.950 -0.006 0.000 2.764 125 F HA 0.184 4.711 4.527 0.000 0.000 0.393 125 F C 1.000 176.796 175.800 -0.005 0.000 0.854 125 F CA 0.075 58.072 58.000 -0.006 0.000 1.003 125 F CB 0.243 39.239 39.000 -0.007 0.000 1.085 125 F HN 0.405 nan 8.300 nan 0.000 0.592 126 D N 0.940 121.279 120.400 -0.102 0.000 2.333 126 D HA 0.052 4.692 4.640 0.000 0.000 0.208 126 D C 0.653 176.863 176.300 -0.151 0.000 0.984 126 D CA 0.304 54.193 54.000 -0.184 0.000 0.873 126 D CB -0.267 40.527 40.800 -0.009 0.000 0.935 126 D HN 0.229 nan 8.370 nan 0.000 0.521 127 K N 0.924 121.264 120.400 -0.099 0.000 2.285 127 K HA 0.308 4.628 4.320 0.000 0.000 0.255 127 K C 0.290 176.832 176.600 -0.097 0.000 1.000 127 K CA -0.908 55.336 56.287 -0.072 0.000 0.887 127 K CB -0.033 32.443 32.500 -0.040 0.000 0.997 127 K HN 0.164 nan 8.250 nan 0.000 0.510 128 L N -1.650 119.532 121.223 -0.067 0.000 0.588 128 L HA -0.187 4.153 4.340 0.000 0.000 0.356 128 L C -0.130 176.695 176.870 -0.075 0.000 0.998 128 L CA 1.672 56.473 54.840 -0.065 0.000 1.223 128 L CB -1.580 40.439 42.059 -0.067 0.000 0.010 128 L HN 1.292 nan 8.230 nan 0.000 0.092 129 T N 1.572 116.092 114.554 -0.058 0.000 2.856 129 T HA 0.151 4.502 4.350 0.000 0.000 0.329 129 T C 1.248 175.905 174.700 -0.071 0.000 1.094 129 T CA 0.473 62.540 62.100 -0.055 0.000 1.112 129 T CB 0.467 69.311 68.868 -0.040 0.000 1.009 129 T HN 0.720 nan 8.240 nan 0.000 0.550 130 K N 1.064 121.425 120.400 -0.064 0.000 2.442 130 K HA -0.125 4.195 4.320 0.000 0.000 0.200 130 K C 1.850 178.413 176.600 -0.062 0.000 1.045 130 K CA 1.084 57.329 56.287 -0.070 0.000 0.937 130 K CB -0.447 32.024 32.500 -0.048 0.000 0.757 130 K HN 0.699 nan 8.250 nan 0.000 0.474 131 K N 2.057 122.427 120.400 -0.050 0.000 1.974 131 K HA -0.201 4.119 4.320 0.000 0.000 0.229 131 K C 1.907 178.480 176.600 -0.046 0.000 1.038 131 K CA 1.819 58.082 56.287 -0.040 0.000 1.034 131 K CB -0.441 32.039 32.500 -0.033 0.000 0.742 131 K HN -0.062 nan 8.250 nan 0.000 0.446 132 E N -0.116 120.053 120.200 -0.052 0.000 2.150 132 E HA -0.109 4.241 4.350 0.000 0.000 0.193 132 E C 1.838 178.387 176.600 -0.086 0.000 0.985 132 E CA 1.048 57.416 56.400 -0.054 0.000 0.814 132 E CB -0.261 29.409 29.700 -0.049 0.000 0.752 132 E HN 0.442 nan 8.360 nan 0.000 0.466 133 A N 1.263 124.004 122.820 -0.131 0.000 1.859 133 A HA -0.231 4.089 4.320 0.000 0.000 0.217 133 A C 2.266 179.746 177.584 -0.173 0.000 1.198 133 A CA 1.758 53.654 52.037 -0.235 0.000 0.629 133 A CB -0.850 18.005 19.000 -0.240 0.000 0.830 133 A HN 0.320 nan 8.150 nan 0.000 0.446 134 L N -0.602 120.567 121.223 -0.091 0.000 2.017 134 L HA -0.151 4.189 4.340 0.000 0.000 0.208 134 L C 2.578 179.447 176.870 -0.002 0.000 1.073 134 L CA 2.138 56.959 54.840 -0.032 0.000 0.745 134 L CB -0.477 41.571 42.059 -0.020 0.000 0.894 134 L HN 0.460 nan 8.230 nan 0.000 0.432 135 M N -0.901 118.691 119.600 -0.012 0.000 2.088 135 M HA -0.306 4.174 4.480 0.000 0.000 0.256 135 M C 2.532 178.848 176.300 0.026 0.000 1.071 135 M CA 2.204 57.506 55.300 0.004 0.000 1.097 135 M CB -0.667 31.930 32.600 -0.006 0.000 1.315 135 M HN 0.308 nan 8.290 nan 0.000 0.406 136 R N -0.225 120.294 120.500 0.032 0.000 2.075 136 R HA -0.119 4.221 4.340 0.000 0.000 0.232 136 R C 2.019 178.422 176.300 0.172 0.000 1.126 136 R CA 2.005 58.164 56.100 0.098 0.000 0.963 136 R CB -0.258 30.116 30.300 0.124 0.000 0.858 136 R HN 0.343 nan 8.270 nan 0.000 0.435 137 T N 0.680 115.348 114.554 0.190 0.000 2.595 137 T HA -0.228 4.122 4.350 0.000 0.000 0.264 137 T C 1.746 176.520 174.700 0.122 0.000 1.058 137 T CA 1.835 64.082 62.100 0.245 0.000 1.166 137 T CB -0.388 68.600 68.868 0.201 0.000 0.863 137 T HN 0.331 nan 8.240 nan 0.000 0.415 138 R N 1.129 121.675 120.500 0.076 0.000 2.119 138 R HA -0.207 4.133 4.340 0.000 0.000 0.246 138 R C 2.337 178.660 176.300 0.038 0.000 1.146 138 R CA 2.213 58.342 56.100 0.048 0.000 0.962 138 R CB -0.378 29.943 30.300 0.034 0.000 0.863 138 R HN 0.562 nan 8.270 nan 0.000 0.442 139 E N -0.213 120.011 120.200 0.039 0.000 2.065 139 E HA -0.264 4.086 4.350 0.000 0.000 0.201 139 E C 1.853 178.458 176.600 0.009 0.000 1.016 139 E CA 1.938 58.351 56.400 0.022 0.000 0.818 139 E CB -0.159 29.557 29.700 0.026 0.000 0.749 139 E HN 0.324 nan 8.360 nan 0.000 0.453 140 L N 1.179 122.411 121.223 0.015 0.000 2.013 140 L HA -0.250 4.090 4.340 0.000 0.000 0.212 140 L C 2.225 179.083 176.870 -0.021 0.000 1.073 140 L CA 1.984 56.816 54.840 -0.013 0.000 0.753 140 L CB -0.534 41.511 42.059 -0.024 0.000 0.890 140 L HN 0.200 nan 8.230 nan 0.000 0.432 141 E N -0.647 119.551 120.200 -0.003 0.000 2.026 141 E HA -0.304 4.046 4.350 0.000 0.000 0.206 141 E C 2.205 178.791 176.600 -0.025 0.000 1.028 141 E CA 1.440 57.836 56.400 -0.007 0.000 0.845 141 E CB -0.300 29.409 29.700 0.015 0.000 0.772 141 E HN 0.215 nan 8.360 nan 0.000 0.462 142 K N 1.101 121.496 120.400 -0.009 0.000 2.009 142 K HA -0.148 4.172 4.320 0.000 0.000 0.210 142 K C 2.314 178.890 176.600 -0.041 0.000 1.049 142 K CA 1.227 57.508 56.287 -0.010 0.000 0.929 142 K CB -0.696 31.808 32.500 0.007 0.000 0.714 142 K HN 0.140 nan 8.250 nan 0.000 0.440 143 L N 0.647 121.844 121.223 -0.042 0.000 2.021 143 L HA -0.242 4.099 4.340 0.000 0.000 0.215 143 L C 2.356 179.175 176.870 -0.084 0.000 1.074 143 L CA 1.648 56.451 54.840 -0.061 0.000 0.760 143 L CB -0.425 41.600 42.059 -0.056 0.000 0.889 143 L HN 0.210 nan 8.230 nan 0.000 0.433 144 E N 0.054 120.203 120.200 -0.085 0.000 2.204 144 E HA -0.183 4.167 4.350 0.000 0.000 0.195 144 E C 1.847 178.356 176.600 -0.151 0.000 0.990 144 E CA 1.254 57.593 56.400 -0.102 0.000 0.821 144 E CB -0.096 29.555 29.700 -0.081 0.000 0.750 144 E HN 0.567 nan 8.360 nan 0.000 0.477 145 N N -0.754 117.828 118.700 -0.198 0.000 2.171 145 N HA -0.112 4.628 4.740 0.000 0.000 0.184 145 N C 1.632 177.027 175.510 -0.193 0.000 1.021 145 N CA 1.242 54.053 53.050 -0.398 0.000 0.854 145 N CB 0.018 38.231 38.487 -0.457 0.000 0.994 145 N HN 0.092 nan 8.380 nan 0.000 0.426 146 S N -0.266 115.379 115.700 -0.092 0.000 2.524 146 S HA 0.208 4.678 4.470 0.000 0.000 0.216 146 S C 1.491 176.027 174.600 -0.108 0.000 0.987 146 S CA 0.027 58.195 58.200 -0.053 0.000 0.909 146 S CB 0.117 63.293 63.200 -0.040 0.000 0.781 146 S HN 0.187 nan 8.310 nan 0.000 0.521 147 L N 0.010 121.160 121.223 -0.121 0.000 2.638 147 L HA 0.435 4.775 4.340 0.000 0.000 0.195 147 L C 2.712 179.501 176.870 -0.136 0.000 1.065 147 L CA 0.370 55.132 54.840 -0.130 0.000 0.859 147 L CB -1.271 40.716 42.059 -0.121 0.000 1.269 147 L HN 0.348 nan 8.230 nan 0.000 0.484 148 G N 1.183 109.904 108.800 -0.132 0.000 2.740 148 G HA2 -0.360 3.600 3.960 0.000 0.000 0.224 148 G HA3 -0.360 3.600 3.960 0.000 0.000 0.224 148 G C 1.504 176.275 174.900 -0.214 0.000 1.156 148 G CA 1.368 46.387 45.100 -0.134 0.000 0.766 148 G HN 0.491 nan 8.290 nan 0.000 0.623 149 G N -0.122 108.449 108.800 -0.382 0.000 2.501 149 G HA2 -0.009 3.951 3.960 0.000 0.000 0.220 149 G HA3 -0.009 3.951 3.960 0.000 0.000 0.220 149 G C 1.470 176.109 174.900 -0.436 0.000 1.114 149 G CA 0.952 45.538 45.100 -0.858 0.000 0.757 149 G HN 0.612 nan 8.290 nan 0.000 0.559 150 I N -0.723 119.745 120.570 -0.170 0.000 4.557 150 I HA 0.148 4.319 4.170 0.000 0.000 0.333 150 I C 2.362 178.500 176.117 0.034 0.000 1.332 150 I CA 0.407 61.710 61.300 0.005 0.000 1.240 150 I CB 0.077 38.065 38.000 -0.021 0.000 1.312 150 I HN 0.215 nan 8.210 nan 0.000 0.457 151 K N 0.446 120.833 120.400 -0.022 0.000 2.117 151 K HA -0.220 4.100 4.320 0.000 0.000 0.215 151 K C 0.003 176.636 176.600 0.055 0.000 1.053 151 K CA 1.842 58.123 56.287 -0.010 0.000 0.935 151 K CB -0.650 31.829 32.500 -0.035 0.000 0.719 151 K HN 0.264 nan 8.250 nan 0.000 0.460 152 D N 1.281 121.745 120.400 0.106 0.000 2.441 152 D HA 0.165 4.805 4.640 0.000 0.000 0.221 152 D C -0.365 176.088 176.300 0.256 0.000 1.156 152 D CA 0.281 54.378 54.000 0.161 0.000 0.896 152 D CB 0.925 41.812 40.800 0.145 0.000 1.028 152 D HN 0.315 nan 8.370 nan 0.000 0.509 153 M N 1.507 121.202 119.600 0.159 0.000 2.929 153 M HA 0.084 4.564 4.480 0.000 0.000 0.173 153 M C -0.776 175.573 176.300 0.083 0.000 1.003 153 M CA -0.293 55.024 55.300 0.028 0.000 0.644 153 M CB 0.368 32.800 32.600 -0.278 0.000 3.204 153 M HN 0.289 nan 8.290 nan 0.000 0.319 154 G N 1.976 110.833 108.800 0.095 0.000 2.909 154 G HA2 0.489 4.449 3.960 0.000 0.000 0.269 154 G HA3 0.489 4.449 3.960 0.000 0.000 0.269 154 G C 0.378 175.094 174.900 -0.307 0.000 0.726 154 G CA 0.732 45.902 45.100 0.116 0.000 2.082 154 G HN 1.002 nan 8.290 nan 0.000 0.588 155 G N 0.083 108.435 108.800 -0.748 0.000 2.352 155 G HA2 0.338 4.299 3.960 0.000 0.000 0.305 155 G HA3 0.338 4.299 3.960 0.000 0.000 0.305 155 G C -0.599 173.824 174.900 -0.795 0.000 1.537 155 G CA -1.244 43.282 45.100 -0.956 0.000 0.959 155 G HN 0.507 nan 8.290 nan 0.000 0.668 156 L N 1.620 122.439 121.223 -0.673 0.000 2.529 156 L HA 0.329 4.669 4.340 0.000 0.000 0.287 156 L C -1.164 175.549 176.870 -0.262 0.000 1.241 156 L CA -0.717 53.891 54.840 -0.388 0.000 0.857 156 L CB -0.434 41.484 42.059 -0.235 0.000 1.113 156 L HN 0.453 nan 8.230 nan 0.000 0.504 157 P HA 0.100 nan 4.420 nan 0.000 0.272 157 P C -0.578 176.702 177.300 -0.032 0.000 1.230 157 P CA -0.369 62.654 63.100 -0.128 0.000 0.788 157 P CB 0.971 32.639 31.700 -0.053 0.000 0.949 158 D N 0.075 120.487 120.400 0.020 0.000 2.120 158 D HA 0.085 4.725 4.640 0.000 0.000 0.202 158 D C 0.975 177.341 176.300 0.110 0.000 0.972 158 D CA 1.354 55.389 54.000 0.058 0.000 0.837 158 D CB -0.260 40.587 40.800 0.078 0.000 0.989 158 D HN 0.520 nan 8.370 nan 0.000 0.469 159 A N -0.684 122.237 122.820 0.167 0.000 2.483 159 A HA 0.723 5.043 4.320 0.000 0.000 0.286 159 A C -1.775 175.975 177.584 0.278 0.000 1.207 159 A CA -0.493 51.707 52.037 0.271 0.000 0.764 159 A CB 1.421 20.651 19.000 0.384 0.000 1.341 159 A HN 0.071 nan 8.150 nan 0.000 0.428 160 L N -0.078 121.365 121.223 0.367 0.000 2.516 160 L HA 0.680 5.021 4.340 0.000 0.000 0.267 160 L C -1.887 175.227 176.870 0.407 0.000 0.957 160 L CA -0.133 54.889 54.840 0.304 0.000 0.860 160 L CB 1.623 43.783 42.059 0.168 0.000 1.265 160 L HN 0.665 nan 8.230 nan 0.000 0.403 161 F N 6.382 126.398 119.950 0.110 0.000 2.434 161 F HA 0.692 5.219 4.527 0.000 0.000 0.355 161 F C -1.330 174.460 175.800 -0.016 0.000 1.115 161 F CA -0.671 57.329 58.000 0.000 0.000 1.010 161 F CB 1.382 40.150 39.000 -0.388 0.000 1.234 161 F HN 0.316 nan 8.300 nan 0.000 0.439 162 V N 8.062 127.722 119.914 -0.424 0.000 2.630 162 V HA 0.376 4.496 4.120 0.000 0.000 0.305 162 V C 0.587 176.384 176.094 -0.494 0.000 1.046 162 V CA -0.450 61.668 62.300 -0.304 0.000 0.934 162 V CB 1.682 33.403 31.823 -0.171 0.000 1.003 162 V HN 0.908 nan 8.190 nan 0.000 0.451 163 I N 3.641 124.080 120.570 -0.218 0.000 2.086 163 I HA 0.080 4.250 4.170 0.000 0.000 0.233 163 I C 0.766 176.818 176.117 -0.109 0.000 1.060 163 I CA 1.571 62.789 61.300 -0.135 0.000 1.326 163 I CB -0.074 37.946 38.000 0.034 0.000 1.067 163 I HN 0.879 nan 8.210 nan 0.000 0.398 164 D N -0.769 119.611 120.400 -0.033 0.000 2.278 164 D HA 0.553 5.193 4.640 0.000 0.000 0.245 164 D C 0.379 176.672 176.300 -0.013 0.000 1.052 164 D CA 0.122 54.118 54.000 -0.006 0.000 0.834 164 D CB 1.767 42.599 40.800 0.053 0.000 1.194 164 D HN 0.349 nan 8.370 nan 0.000 0.481 165 A N 3.331 126.135 122.820 -0.026 0.000 2.238 165 A HA 0.020 4.340 4.320 0.000 0.000 0.208 165 A C 1.231 178.825 177.584 0.017 0.000 1.177 165 A CA 0.540 52.558 52.037 -0.032 0.000 0.804 165 A CB -0.019 18.951 19.000 -0.050 0.000 0.823 165 A HN 0.583 nan 8.150 nan 0.000 0.482 166 D N -1.445 118.986 120.400 0.052 0.000 2.527 166 D HA -0.032 4.608 4.640 0.000 0.000 0.249 166 D C 1.529 177.912 176.300 0.138 0.000 1.029 166 D CA 1.015 55.057 54.000 0.069 0.000 0.951 166 D CB -0.345 40.494 40.800 0.065 0.000 1.093 166 D HN 0.538 nan 8.370 nan 0.000 0.464 167 H N 1.049 120.157 119.070 0.064 0.000 2.456 167 H HA -0.045 4.511 4.556 0.000 0.000 0.296 167 H C 0.860 176.270 175.328 0.137 0.000 1.079 167 H CA 1.294 57.404 56.048 0.102 0.000 1.322 167 H CB 0.383 30.189 29.762 0.074 0.000 1.388 167 H HN -0.047 nan 8.280 nan 0.000 0.538 168 E N -0.792 119.448 120.200 0.067 0.000 2.465 168 E HA -0.015 4.335 4.350 0.000 0.000 0.195 168 E C 1.502 177.974 176.600 -0.214 0.000 1.028 168 E CA 0.454 56.783 56.400 -0.117 0.000 0.899 168 E CB -0.434 29.187 29.700 -0.131 0.000 1.032 168 E HN 0.857 nan 8.360 nan 0.000 0.468 169 H N 0.277 119.251 119.070 -0.160 0.000 2.330 169 H HA -0.211 4.345 4.556 0.000 0.000 0.290 169 H C 1.743 176.948 175.328 -0.204 0.000 1.111 169 H CA 1.876 57.834 56.048 -0.151 0.000 1.226 169 H CB -0.271 29.435 29.762 -0.093 0.000 1.355 169 H HN 0.033 nan 8.280 nan 0.000 0.485 170 I N 1.585 121.514 120.570 -1.068 0.000 2.113 170 I HA -0.332 3.838 4.170 0.000 0.000 0.242 170 I C 2.948 178.662 176.117 -0.671 0.000 1.064 170 I CA 1.545 62.401 61.300 -0.741 0.000 1.320 170 I CB -1.772 35.923 38.000 -0.508 0.000 1.028 170 I HN 0.633 nan 8.210 nan 0.000 0.406 171 A N 0.994 123.143 122.820 -1.118 0.000 1.873 171 A HA -0.233 4.087 4.320 0.000 0.000 0.218 171 A C 2.261 179.425 177.584 -0.701 0.000 1.193 171 A CA 2.018 53.050 52.037 -1.675 0.000 0.629 171 A CB -0.950 16.961 19.000 -1.815 0.000 0.826 171 A HN 0.348 nan 8.150 nan 0.000 0.447 172 I N 0.249 120.548 120.570 -0.452 0.000 2.151 172 I HA -0.302 3.868 4.170 0.000 0.000 0.243 172 I C 2.464 178.479 176.117 -0.170 0.000 1.080 172 I CA 2.016 63.171 61.300 -0.241 0.000 1.339 172 I CB -0.413 37.487 38.000 -0.167 0.000 1.039 172 I HN 0.285 nan 8.210 nan 0.000 0.409 173 K N 1.091 121.389 120.400 -0.171 0.000 2.032 173 K HA -0.237 4.083 4.320 0.000 0.000 0.209 173 K C 1.986 178.556 176.600 -0.051 0.000 1.048 173 K CA 1.954 58.187 56.287 -0.091 0.000 0.927 173 K CB -0.253 32.201 32.500 -0.077 0.000 0.712 173 K HN 0.461 nan 8.250 nan 0.000 0.441 174 E N 0.001 120.175 120.200 -0.044 0.000 2.077 174 E HA -0.169 4.182 4.350 0.000 0.000 0.193 174 E C 2.011 178.641 176.600 0.049 0.000 0.989 174 E CA 0.979 57.415 56.400 0.060 0.000 0.800 174 E CB -0.136 29.703 29.700 0.232 0.000 0.746 174 E HN 0.413 nan 8.360 nan 0.000 0.452 175 A N 2.675 125.498 122.820 0.006 0.000 1.837 175 A HA -0.301 4.020 4.320 0.000 0.000 0.216 175 A C 1.841 179.424 177.584 -0.002 0.000 1.210 175 A CA 2.334 54.377 52.037 0.011 0.000 0.632 175 A CB -1.169 17.814 19.000 -0.029 0.000 0.843 175 A HN 0.382 nan 8.150 nan 0.000 0.448 176 N N 0.645 119.328 118.700 -0.027 0.000 2.430 176 N HA -0.177 4.563 4.740 0.000 0.000 0.186 176 N C 1.191 176.694 175.510 -0.011 0.000 1.032 176 N CA 1.321 54.355 53.050 -0.026 0.000 0.893 176 N CB -0.639 37.824 38.487 -0.040 0.000 0.957 176 N HN 0.684 nan 8.380 nan 0.000 0.442 177 N N 0.551 119.251 118.700 0.000 0.000 2.446 177 N HA 0.012 4.752 4.740 0.000 0.000 0.179 177 N C 0.700 176.220 175.510 0.017 0.000 1.054 177 N CA 0.416 53.472 53.050 0.010 0.000 0.905 177 N CB 0.196 38.694 38.487 0.020 0.000 0.973 177 N HN 0.342 nan 8.380 nan 0.000 0.448 178 L N -0.946 120.289 121.223 0.021 0.000 2.766 178 L HA 0.346 4.686 4.340 0.000 0.000 0.242 178 L C 0.964 177.841 176.870 0.010 0.000 1.136 178 L CA 0.289 55.142 54.840 0.021 0.000 0.933 178 L CB 0.433 42.513 42.059 0.034 0.000 1.241 178 L HN 0.113 nan 8.230 nan 0.000 0.522 179 G N 1.507 110.311 108.800 0.006 0.000 2.171 179 G HA2 -0.202 3.758 3.960 0.000 0.000 0.238 179 G HA3 -0.202 3.758 3.960 0.000 0.000 0.238 179 G C -0.082 174.823 174.900 0.008 0.000 1.039 179 G CA -0.421 44.681 45.100 0.003 0.000 0.759 179 G HN 0.122 nan 8.290 nan 0.000 0.501 180 I N 0.673 121.248 120.570 0.009 0.000 2.307 180 I HA 0.297 4.467 4.170 0.000 0.000 0.289 180 I C -1.907 174.208 176.117 -0.003 0.000 1.021 180 I CA -3.254 58.059 61.300 0.021 0.000 1.224 180 I CB 0.683 38.706 38.000 0.040 0.000 1.376 180 I HN -0.151 nan 8.210 nan 0.000 0.470 181 P HA 0.017 nan 4.420 nan 0.000 0.263 181 P C -0.548 176.605 177.300 -0.245 0.000 1.175 181 P CA 0.233 63.263 63.100 -0.118 0.000 0.761 181 P CB 0.522 32.198 31.700 -0.041 0.000 0.794 182 V N 4.586 124.274 119.914 -0.376 0.000 2.448 182 V HA 0.458 4.578 4.120 0.000 0.000 0.295 182 V C -0.370 175.441 176.094 -0.471 0.000 1.025 182 V CA -0.367 61.752 62.300 -0.301 0.000 0.859 182 V CB 0.959 32.688 31.823 -0.157 0.000 0.988 182 V HN 0.303 nan 8.190 nan 0.000 0.431 183 F N 3.026 123.001 119.950 0.041 0.000 2.445 183 F HA 0.848 5.375 4.527 0.000 0.000 0.348 183 F C 0.343 176.015 175.800 -0.213 0.000 1.125 183 F CA -0.425 57.605 58.000 0.050 0.000 0.983 183 F CB 1.881 40.993 39.000 0.186 0.000 1.198 183 F HN 0.646 nan 8.300 nan 0.000 0.436 184 A N 3.219 126.010 122.820 -0.047 0.000 2.539 184 A HA 0.820 5.140 4.320 0.000 0.000 0.296 184 A C -0.979 176.526 177.584 -0.130 0.000 1.073 184 A CA -0.720 51.181 52.037 -0.226 0.000 0.700 184 A CB 1.243 20.135 19.000 -0.181 0.000 1.296 184 A HN 0.689 nan 8.150 nan 0.000 0.405 185 I N 2.771 123.244 120.570 -0.162 0.000 2.268 185 I HA 0.252 4.422 4.170 0.000 0.000 0.290 185 I C 0.256 176.324 176.117 -0.081 0.000 1.125 185 I CA -0.524 60.710 61.300 -0.109 0.000 1.236 185 I CB 0.285 38.222 38.000 -0.105 0.000 1.469 185 I HN 0.490 nan 8.210 nan 0.000 0.512 186 V N 2.616 122.474 119.914 -0.094 0.000 2.953 186 V HA 0.621 4.741 4.120 0.000 0.000 0.304 186 V C -0.284 175.795 176.094 -0.026 0.000 1.073 186 V CA -0.310 61.951 62.300 -0.064 0.000 1.064 186 V CB 1.617 33.380 31.823 -0.100 0.000 1.047 186 V HN 0.753 nan 8.190 nan 0.000 0.478 187 D N 0.913 121.332 120.400 0.032 0.000 2.886 187 D HA 0.253 4.893 4.640 0.000 0.000 0.216 187 D C 0.544 176.906 176.300 0.103 0.000 1.256 187 D CA 0.338 54.390 54.000 0.086 0.000 0.844 187 D CB 1.554 42.431 40.800 0.128 0.000 1.669 187 D HN 1.050 nan 8.370 nan 0.000 0.513 188 T N 1.914 116.537 114.554 0.114 0.000 5.951 188 T HA -0.455 3.895 4.350 0.000 0.000 0.211 188 T C 1.162 175.921 174.700 0.098 0.000 1.678 188 T CA 2.221 64.376 62.100 0.091 0.000 1.334 188 T CB -2.066 66.796 68.868 -0.010 0.000 1.503 188 T HN 0.736 nan 8.240 nan 0.000 0.582 189 N N 3.748 122.513 118.700 0.108 0.000 2.523 189 N HA 0.143 4.883 4.740 0.000 0.000 0.208 189 N C -0.186 175.359 175.510 0.057 0.000 1.313 189 N CA 0.421 53.531 53.050 0.099 0.000 0.853 189 N CB -0.344 38.236 38.487 0.154 0.000 1.090 189 N HN 0.702 nan 8.380 nan 0.000 0.463 190 S N -0.394 115.333 115.700 0.044 0.000 2.786 190 S HA 0.290 4.760 4.470 0.000 0.000 0.307 190 S C -0.838 173.763 174.600 0.001 0.000 1.121 190 S CA -0.853 57.360 58.200 0.022 0.000 0.975 190 S CB 1.739 64.951 63.200 0.019 0.000 1.220 190 S HN 0.284 nan 8.310 nan 0.000 0.550 191 D N 1.312 121.707 120.400 -0.010 0.000 2.440 191 D HA 0.291 4.931 4.640 0.000 0.000 0.252 191 D C -1.875 174.414 176.300 -0.018 0.000 1.180 191 D CA -1.844 52.147 54.000 -0.015 0.000 0.894 191 D CB 1.679 42.464 40.800 -0.025 0.000 1.111 191 D HN 0.133 nan 8.370 nan 0.000 0.544 192 P HA -0.033 nan 4.420 nan 0.000 0.222 192 P C 0.671 177.963 177.300 -0.014 0.000 1.153 192 P CA 0.416 63.507 63.100 -0.015 0.000 0.798 192 P CB 0.781 32.523 31.700 0.071 0.000 0.796 193 D N 0.600 121.000 120.400 -0.000 0.000 2.149 193 D HA -0.133 4.507 4.640 0.000 0.000 0.198 193 D C 2.216 178.495 176.300 -0.034 0.000 0.990 193 D CA 1.675 55.667 54.000 -0.013 0.000 0.839 193 D CB -0.959 39.833 40.800 -0.013 0.000 0.948 193 D HN 0.219 nan 8.370 nan 0.000 0.460 194 G N 1.522 110.299 108.800 -0.039 0.000 2.736 194 G HA2 -0.163 3.797 3.960 0.000 0.000 0.214 194 G HA3 -0.163 3.797 3.960 0.000 0.000 0.214 194 G C 0.750 175.609 174.900 -0.069 0.000 1.327 194 G CA 0.449 45.518 45.100 -0.051 0.000 0.818 194 G HN 0.207 nan 8.290 nan 0.000 0.611 195 V N 2.349 122.215 119.914 -0.080 0.000 2.814 195 V HA 0.012 4.132 4.120 0.000 0.000 0.307 195 V C 1.076 177.107 176.094 -0.106 0.000 1.089 195 V CA 1.235 63.477 62.300 -0.097 0.000 1.212 195 V CB 1.113 32.881 31.823 -0.091 0.000 0.912 195 V HN 0.712 nan 8.190 nan 0.000 0.497 196 D N 1.529 121.851 120.400 -0.131 0.000 2.354 196 D HA 0.072 4.712 4.640 0.000 0.000 0.209 196 D C -0.035 176.075 176.300 -0.316 0.000 1.015 196 D CA 0.351 54.234 54.000 -0.194 0.000 0.867 196 D CB 0.030 40.718 40.800 -0.188 0.000 0.933 196 D HN 0.398 nan 8.370 nan 0.000 0.520 197 F N 1.415 121.257 119.950 -0.180 0.000 2.443 197 F HA 0.300 4.827 4.527 0.000 0.000 0.369 197 F C -0.190 175.578 175.800 -0.053 0.000 1.090 197 F CA -1.218 56.733 58.000 -0.081 0.000 1.129 197 F CB 1.257 40.224 39.000 -0.054 0.000 1.367 197 F HN -0.301 nan 8.300 nan 0.000 0.465 198 V N 5.031 124.942 119.914 -0.005 0.000 2.740 198 V HA 0.095 4.215 4.120 0.000 0.000 0.303 198 V C 0.503 176.546 176.094 -0.084 0.000 1.054 198 V CA 0.191 62.401 62.300 -0.150 0.000 1.106 198 V CB 0.948 32.517 31.823 -0.424 0.000 0.957 198 V HN 0.476 nan 8.190 nan 0.000 0.486 199 I N 5.450 125.935 120.570 -0.141 0.000 2.867 199 I HA 0.235 4.405 4.170 0.000 0.000 0.282 199 I C -2.401 173.602 176.117 -0.191 0.000 1.437 199 I CA -1.327 59.906 61.300 -0.111 0.000 0.918 199 I CB 1.796 39.802 38.000 0.010 0.000 1.612 199 I HN 0.465 nan 8.210 nan 0.000 0.592 200 P HA 0.067 nan 4.420 nan 0.000 0.257 200 P C 0.119 177.402 177.300 -0.029 0.000 1.269 200 P CA 0.834 63.836 63.100 -0.162 0.000 1.122 200 P CB 0.456 32.068 31.700 -0.147 0.000 1.285 201 G N 2.571 111.392 108.800 0.035 0.000 2.692 201 G HA2 0.209 4.170 3.960 0.000 0.000 0.291 201 G HA3 0.209 4.170 3.960 0.000 0.000 0.291 201 G C -1.072 173.938 174.900 0.183 0.000 1.423 201 G CA -1.033 44.189 45.100 0.202 0.000 0.843 201 G HN 0.388 nan 8.290 nan 0.000 0.486 202 N N 0.610 119.508 118.700 0.329 0.000 2.315 202 N HA -0.061 4.679 4.740 0.000 0.000 0.270 202 N C 1.658 177.210 175.510 0.069 0.000 1.329 202 N CA 0.650 53.794 53.050 0.158 0.000 0.860 202 N CB 0.681 39.195 38.487 0.045 0.000 1.095 202 N HN 0.595 nan 8.380 nan 0.000 0.487 203 D N 1.963 122.426 120.400 0.106 0.000 2.263 203 D HA -0.184 4.457 4.640 0.000 0.000 0.208 203 D C 0.172 176.501 176.300 0.047 0.000 0.971 203 D CA 1.340 55.388 54.000 0.081 0.000 0.867 203 D CB 0.216 41.091 40.800 0.124 0.000 0.929 203 D HN 0.667 nan 8.370 nan 0.000 0.492 204 D N -0.742 119.657 120.400 -0.001 0.000 3.368 204 D HA 0.516 5.156 4.640 0.000 0.000 0.189 204 D C -1.125 175.098 176.300 -0.128 0.000 1.279 204 D CA 1.007 54.981 54.000 -0.043 0.000 1.206 204 D CB 0.761 41.566 40.800 0.009 0.000 1.136 204 D HN 0.195 nan 8.370 nan 0.000 0.490 205 A N -0.204 122.511 122.820 -0.175 0.000 2.416 205 A HA -0.131 4.189 4.320 0.000 0.000 0.679 205 A C 1.023 178.553 177.584 -0.089 0.000 0.152 205 A CA 0.403 52.334 52.037 -0.177 0.000 0.074 205 A CB -1.306 17.537 19.000 -0.262 0.000 3.935 205 A HN 0.475 nan 8.150 nan 0.000 0.542 206 I N 1.739 122.271 120.570 -0.063 0.000 2.423 206 I HA -0.211 3.959 4.170 0.000 0.000 0.254 206 I C 2.255 178.351 176.117 -0.035 0.000 1.151 206 I CA 2.425 63.705 61.300 -0.035 0.000 1.421 206 I CB -1.212 36.774 38.000 -0.024 0.000 1.079 206 I HN 0.846 nan 8.210 nan 0.000 0.431 207 R N 1.623 122.091 120.500 -0.054 0.000 2.048 207 R HA 0.113 4.453 4.340 0.000 0.000 0.224 207 R C 2.462 178.729 176.300 -0.055 0.000 1.163 207 R CA 1.666 57.736 56.100 -0.050 0.000 0.956 207 R CB -0.874 29.393 30.300 -0.056 0.000 0.849 207 R HN 0.228 nan 8.270 nan 0.000 0.435 208 A N 0.518 123.290 122.820 -0.080 0.000 1.971 208 A HA -0.235 4.085 4.320 0.000 0.000 0.222 208 A C 2.211 179.770 177.584 -0.041 0.000 1.182 208 A CA 2.469 54.430 52.037 -0.125 0.000 0.649 208 A CB -1.279 17.650 19.000 -0.119 0.000 0.818 208 A HN 0.316 nan 8.150 nan 0.000 0.458 209 V N -1.549 118.363 119.914 -0.003 0.000 2.221 209 V HA -0.222 3.899 4.120 0.000 0.000 0.242 209 V C 2.602 178.746 176.094 0.083 0.000 1.041 209 V CA 2.665 65.001 62.300 0.060 0.000 0.995 209 V CB -2.310 29.540 31.823 0.046 0.000 0.635 209 V HN 0.673 nan 8.190 nan 0.000 0.448 210 T N -0.867 113.710 114.554 0.038 0.000 2.720 210 T HA -0.225 4.125 4.350 0.000 0.000 0.268 210 T C 2.069 176.783 174.700 0.023 0.000 1.037 210 T CA 1.817 63.932 62.100 0.025 0.000 1.144 210 T CB -0.715 68.151 68.868 -0.003 0.000 0.864 210 T HN 0.258 nan 8.240 nan 0.000 0.444 211 L N -0.117 121.112 121.223 0.010 0.000 1.951 211 L HA -0.159 4.181 4.340 0.000 0.000 0.222 211 L C 2.500 179.399 176.870 0.048 0.000 1.078 211 L CA 2.249 57.087 54.840 -0.003 0.000 0.778 211 L CB -1.338 40.693 42.059 -0.045 0.000 0.893 211 L HN 0.291 nan 8.230 nan 0.000 0.436 212 Y N -0.281 119.972 120.300 -0.078 0.000 2.314 212 Y HA -0.165 4.386 4.550 0.000 0.000 0.293 212 Y C 2.619 178.505 175.900 -0.023 0.000 1.129 212 Y CA 0.836 58.911 58.100 -0.042 0.000 1.201 212 Y CB -0.243 38.253 38.460 0.061 0.000 0.999 212 Y HN 0.140 nan 8.280 nan 0.000 0.541 213 L N -1.201 120.107 121.223 0.142 0.000 1.971 213 L HA -0.281 4.059 4.340 0.000 0.000 0.215 213 L C 2.560 179.417 176.870 -0.021 0.000 1.072 213 L CA 1.835 56.738 54.840 0.106 0.000 0.758 213 L CB -1.091 41.053 42.059 0.142 0.000 0.889 213 L HN 0.335 nan 8.230 nan 0.000 0.433 214 G N -1.535 107.237 108.800 -0.046 0.000 2.422 214 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 214 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 214 G C 1.695 176.503 174.900 -0.153 0.000 1.140 214 G CA 0.659 45.707 45.100 -0.087 0.000 0.775 214 G HN 0.515 nan 8.290 nan 0.000 0.545 215 A N 0.640 123.340 122.820 -0.200 0.000 1.908 215 A HA -0.018 4.302 4.320 0.000 0.000 0.218 215 A C 2.692 180.033 177.584 -0.406 0.000 1.181 215 A CA 2.724 54.581 52.037 -0.299 0.000 0.627 215 A CB -0.746 18.029 19.000 -0.375 0.000 0.818 215 A HN 0.941 nan 8.150 nan 0.000 0.445 216 V N -3.034 116.570 119.914 -0.518 0.000 2.535 216 V HA 0.171 4.291 4.120 0.000 0.000 0.246 216 V C 2.489 178.384 176.094 -0.332 0.000 1.045 216 V CA 1.367 63.310 62.300 -0.595 0.000 1.058 216 V CB -1.256 29.927 31.823 -1.067 0.000 0.689 216 V HN 0.505 nan 8.190 nan 0.000 0.461 217 A N 1.224 123.941 122.820 -0.172 0.000 1.865 217 A HA -0.045 4.275 4.320 0.000 0.000 0.217 217 A C 2.543 180.060 177.584 -0.111 0.000 1.191 217 A CA 2.984 54.986 52.037 -0.060 0.000 0.623 217 A CB -1.308 17.650 19.000 -0.071 0.000 0.826 217 A HN 0.998 nan 8.150 nan 0.000 0.444 218 A N -0.218 122.522 122.820 -0.134 0.000 1.841 218 A HA -0.164 4.157 4.320 0.000 0.000 0.216 218 A C 2.405 179.913 177.584 -0.127 0.000 1.199 218 A CA 3.073 55.038 52.037 -0.121 0.000 0.621 218 A CB -1.789 17.140 19.000 -0.119 0.000 0.835 218 A HN 0.880 nan 8.150 nan 0.000 0.445 219 T N -1.998 112.459 114.554 -0.162 0.000 2.848 219 T HA -0.131 4.219 4.350 0.000 0.000 0.269 219 T C 1.557 176.167 174.700 -0.150 0.000 1.081 219 T CA 1.576 63.580 62.100 -0.161 0.000 1.125 219 T CB -0.603 68.140 68.868 -0.209 0.000 0.848 219 T HN 0.102 nan 8.240 nan 0.000 0.503 220 V N 2.436 122.262 119.914 -0.146 0.000 2.426 220 V HA -0.038 4.082 4.120 0.000 0.000 0.242 220 V C 2.873 178.919 176.094 -0.079 0.000 1.036 220 V CA 1.571 63.804 62.300 -0.112 0.000 1.044 220 V CB -0.434 31.343 31.823 -0.077 0.000 0.688 220 V HN 0.581 nan 8.190 nan 0.000 0.462 221 R N 0.435 120.887 120.500 -0.080 0.000 2.115 221 R HA -0.085 4.255 4.340 0.000 0.000 0.230 221 R C 1.794 178.056 176.300 -0.064 0.000 1.111 221 R CA 1.464 57.522 56.100 -0.071 0.000 0.976 221 R CB -0.420 29.833 30.300 -0.078 0.000 0.870 221 R HN 0.352 nan 8.270 nan 0.000 0.445 222 E N 0.860 121.018 120.200 -0.070 0.000 2.216 222 E HA -0.024 4.326 4.350 0.000 0.000 0.192 222 E C 2.096 178.663 176.600 -0.055 0.000 0.988 222 E CA 1.215 57.579 56.400 -0.061 0.000 0.834 222 E CB -0.138 29.523 29.700 -0.066 0.000 0.772 222 E HN 0.632 nan 8.360 nan 0.000 0.479 223 G N 1.537 110.299 108.800 -0.063 0.000 2.471 223 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 223 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 223 G C 1.217 176.094 174.900 -0.039 0.000 1.125 223 G CA -0.082 44.986 45.100 -0.055 0.000 0.775 223 G HN 0.138 nan 8.290 nan 0.000 0.548 224 R N 1.106 121.583 120.500 -0.038 0.000 3.907 224 R HA 0.340 4.680 4.340 0.000 0.000 0.241 224 R C 0.428 176.713 176.300 -0.025 0.000 1.784 224 R CA 0.159 56.243 56.100 -0.027 0.000 1.509 224 R CB -0.538 29.746 30.300 -0.028 0.000 1.275 224 R HN 0.183 nan 8.270 nan 0.000 0.642 225 S N 0.000 115.685 115.700 -0.025 0.000 2.498 225 S HA 0.000 4.470 4.470 0.000 0.000 0.327 225 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 225 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517