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 2cnm_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNTISILSTT DLPAAWQIEQ RAHAFPWSEK TFFGNQGERY LNLKLTADDR DATA SEQUENCE MAAFAITQVV LDEATLFNIA VDPDFQRRGL GRMLLEHLID ELETRGVVTL DATA SEQUENCE WLEVRASNAA AIALYESLGF NEATIRRNYY PTAQGHEDAI IMALPISMKL DATA SEQUENCE H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 N N 0.198 118.881 118.700 -0.028 0.000 2.504 2 N HA 0.689 5.429 4.740 0.000 0.000 0.280 2 N C -1.848 173.618 175.510 -0.073 0.000 1.052 2 N CA -0.583 52.429 53.050 -0.063 0.000 0.887 2 N CB 2.458 40.903 38.487 -0.070 0.000 1.323 2 N HN 0.697 nan 8.380 nan 0.000 0.509 3 T N 1.483 115.990 114.554 -0.078 0.000 2.841 3 T HA 0.510 4.860 4.350 0.000 0.000 0.283 3 T C -0.039 174.608 174.700 -0.088 0.000 1.000 3 T CA -0.487 61.572 62.100 -0.068 0.000 0.977 3 T CB 1.227 70.076 68.868 -0.033 0.000 0.979 3 T HN 0.211 nan 8.240 nan 0.000 0.446 4 I N 3.151 123.660 120.570 -0.101 0.000 2.336 4 I HA 0.565 4.735 4.170 0.000 0.000 0.292 4 I C 0.444 176.552 176.117 -0.014 0.000 0.991 4 I CA -0.312 60.934 61.300 -0.089 0.000 1.227 4 I CB 1.380 39.264 38.000 -0.193 0.000 1.366 4 I HN 0.810 nan 8.210 nan 0.000 0.466 5 S N 6.333 122.034 115.700 0.000 0.000 2.638 5 S HA 0.574 5.044 4.470 0.000 0.000 0.274 5 S C -0.574 174.043 174.600 0.028 0.000 1.157 5 S CA -0.999 57.211 58.200 0.017 0.000 0.826 5 S CB 1.504 64.710 63.200 0.010 0.000 1.139 5 S HN 0.302 nan 8.310 nan 0.000 0.474 6 I N 1.591 122.179 120.570 0.030 0.000 2.752 6 I HA 0.095 4.265 4.170 0.000 0.000 0.287 6 I C 0.162 176.298 176.117 0.031 0.000 1.188 6 I CA -0.192 61.128 61.300 0.034 0.000 1.427 6 I CB 0.214 38.231 38.000 0.028 0.000 1.365 6 I HN 0.734 nan 8.210 nan 0.000 0.585 7 L N 7.514 128.758 121.223 0.036 0.000 2.295 7 L HA 0.164 4.504 4.340 0.000 0.000 0.288 7 L C 0.599 177.464 176.870 -0.008 0.000 1.079 7 L CA 0.319 55.171 54.840 0.020 0.000 0.830 7 L CB 0.422 42.499 42.059 0.031 0.000 1.200 7 L HN 0.771 nan 8.230 nan 0.000 0.438 8 S N 1.318 117.013 115.700 -0.008 0.000 2.745 8 S HA 0.420 4.890 4.470 0.000 0.000 0.292 8 S C 1.329 175.914 174.600 -0.024 0.000 1.133 8 S CA 0.020 58.213 58.200 -0.012 0.000 0.998 8 S CB 1.154 64.356 63.200 0.003 0.000 1.087 8 S HN 0.727 nan 8.310 nan 0.000 0.551 9 T N -0.459 114.086 114.554 -0.015 0.000 2.685 9 T HA -0.216 4.134 4.350 0.000 0.000 0.268 9 T C 1.948 176.666 174.700 0.029 0.000 1.034 9 T CA 2.267 64.368 62.100 0.001 0.000 1.149 9 T CB -1.964 66.916 68.868 0.020 0.000 0.860 9 T HN 0.957 nan 8.240 nan 0.000 0.449 10 T N -0.025 114.547 114.554 0.030 0.000 3.035 10 T HA -0.061 4.289 4.350 0.000 0.000 0.268 10 T C 1.437 176.162 174.700 0.043 0.000 1.109 10 T CA 1.015 63.142 62.100 0.044 0.000 1.119 10 T CB -0.389 68.501 68.868 0.037 0.000 0.900 10 T HN 0.322 nan 8.240 nan 0.000 0.503 11 D N 1.363 121.776 120.400 0.021 0.000 2.277 11 D HA 0.096 4.736 4.640 0.000 0.000 0.208 11 D C 2.103 178.411 176.300 0.012 0.000 0.962 11 D CA 0.367 54.378 54.000 0.017 0.000 0.865 11 D CB -0.131 40.673 40.800 0.005 0.000 0.939 11 D HN 0.400 nan 8.370 nan 0.000 0.510 12 L N 0.931 122.144 121.223 -0.016 0.000 2.042 12 L HA -0.144 4.196 4.340 0.000 0.000 0.210 12 L C -0.394 176.519 176.870 0.071 0.000 1.076 12 L CA 1.401 56.191 54.840 -0.083 0.000 0.749 12 L CB -1.936 39.916 42.059 -0.346 0.000 0.893 12 L HN 0.039 nan 8.230 nan 0.000 0.432 13 P HA -0.163 nan 4.420 nan 0.000 0.216 13 P C 1.432 178.854 177.300 0.204 0.000 1.150 13 P CA 1.804 65.078 63.100 0.291 0.000 0.837 13 P CB 0.025 31.865 31.700 0.234 0.000 0.786 14 A N -0.171 122.719 122.820 0.116 0.000 1.930 14 A HA 0.069 4.389 4.320 0.000 0.000 0.215 14 A C 2.305 179.918 177.584 0.048 0.000 1.176 14 A CA 1.582 53.664 52.037 0.076 0.000 0.632 14 A CB -1.462 17.575 19.000 0.061 0.000 0.819 14 A HN 0.174 nan 8.150 nan 0.000 0.445 15 A N -1.224 121.605 122.820 0.016 0.000 1.972 15 A HA -0.178 4.142 4.320 0.000 0.000 0.219 15 A C 2.073 179.500 177.584 -0.262 0.000 1.169 15 A CA 1.201 53.169 52.037 -0.115 0.000 0.635 15 A CB -0.910 17.913 19.000 -0.295 0.000 0.810 15 A HN 0.863 nan 8.150 nan 0.000 0.446 16 W N 0.382 121.405 121.300 -0.461 0.000 2.374 16 W HA -0.187 4.473 4.660 0.000 0.000 0.288 16 W C 1.764 178.095 176.519 -0.313 0.000 1.218 16 W CA 1.448 58.395 57.345 -0.663 0.000 1.245 16 W CB -0.003 29.281 29.460 -0.293 0.000 1.126 16 W HN 0.361 nan 8.180 nan 0.000 0.545 17 Q N 0.680 120.356 119.800 -0.206 0.000 2.119 17 Q HA -0.168 4.172 4.340 0.000 0.000 0.201 17 Q C 2.170 178.045 176.000 -0.208 0.000 0.972 17 Q CA 1.682 57.335 55.803 -0.250 0.000 0.847 17 Q CB -0.778 27.908 28.738 -0.087 0.000 0.903 17 Q HN 0.502 nan 8.270 nan 0.000 0.433 18 I N 0.557 121.082 120.570 -0.076 0.000 2.315 18 I HA -0.242 3.929 4.170 0.000 0.000 0.248 18 I C 2.371 178.503 176.117 0.024 0.000 1.117 18 I CA 0.975 62.297 61.300 0.036 0.000 1.404 18 I CB -0.211 37.924 38.000 0.226 0.000 1.071 18 I HN 0.177 nan 8.210 nan 0.000 0.419 19 E N 1.609 121.811 120.200 0.003 0.000 2.049 19 E HA -0.297 4.053 4.350 0.000 0.000 0.198 19 E C 2.128 178.635 176.600 -0.156 0.000 1.007 19 E CA 1.919 58.319 56.400 0.000 0.000 0.809 19 E CB -0.173 29.357 29.700 -0.283 0.000 0.749 19 E HN 0.458 nan 8.360 nan 0.000 0.450 20 Q N -0.695 118.842 119.800 -0.438 0.000 2.230 20 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 20 Q C 2.261 178.114 176.000 -0.245 0.000 0.963 20 Q CA 1.021 56.577 55.803 -0.413 0.000 0.866 20 Q CB 0.042 28.390 28.738 -0.649 0.000 0.931 20 Q HN 0.199 nan 8.270 nan 0.000 0.452 21 R N -0.506 119.868 120.500 -0.209 0.000 2.200 21 R HA 0.095 4.435 4.340 0.000 0.000 0.208 21 R C 1.678 177.897 176.300 -0.135 0.000 1.033 21 R CA 0.875 56.885 56.100 -0.150 0.000 1.000 21 R CB 0.215 30.444 30.300 -0.118 0.000 0.906 21 R HN 0.112 nan 8.270 nan 0.000 0.462 22 A N -0.178 122.549 122.820 -0.154 0.000 2.055 22 A HA 0.134 4.454 4.320 0.000 0.000 0.205 22 A C 0.233 177.642 177.584 -0.292 0.000 1.235 22 A CA 0.086 51.987 52.037 -0.227 0.000 0.822 22 A CB 0.230 19.060 19.000 -0.284 0.000 0.903 22 A HN 0.114 nan 8.150 nan 0.000 0.473 23 H N -0.757 118.259 119.070 -0.089 0.000 2.458 23 H HA 0.508 5.064 4.556 0.000 0.000 0.330 23 H C 1.130 176.407 175.328 -0.086 0.000 1.111 23 H CA 0.245 56.258 56.048 -0.058 0.000 1.245 23 H CB 1.794 31.541 29.762 -0.025 0.000 1.456 23 H HN 0.253 nan 8.280 nan 0.000 0.488 24 A N 3.615 126.461 122.820 0.043 0.000 1.968 24 A HA -0.064 4.256 4.320 0.000 0.000 0.217 24 A C 0.354 177.668 177.584 -0.450 0.000 1.169 24 A CA 0.931 52.858 52.037 -0.184 0.000 0.638 24 A CB -0.107 18.807 19.000 -0.143 0.000 0.812 24 A HN 0.462 nan 8.150 nan 0.000 0.446 25 F N 1.016 121.020 119.950 0.089 0.000 2.449 25 F HA 0.340 4.867 4.527 0.000 0.000 0.344 25 F C -2.288 173.589 175.800 0.128 0.000 1.180 25 F CA -2.530 55.531 58.000 0.102 0.000 1.209 25 F CB 0.974 40.040 39.000 0.109 0.000 1.440 25 F HN 0.056 nan 8.300 nan 0.000 0.526 26 P HA 0.110 nan 4.420 nan 0.000 0.278 26 P C -0.190 177.341 177.300 0.385 0.000 1.258 26 P CA -0.428 62.785 63.100 0.187 0.000 0.811 26 P CB 0.954 32.705 31.700 0.085 0.000 1.063 27 W N 0.642 122.109 121.300 0.279 0.000 2.124 27 W HA 0.081 4.741 4.660 0.000 0.000 0.356 27 W C 1.175 177.926 176.519 0.385 0.000 1.302 27 W CA -0.391 57.140 57.345 0.310 0.000 1.293 27 W CB -0.969 28.718 29.460 0.378 0.000 1.199 27 W HN 0.376 nan 8.180 nan 0.000 0.606 28 S N -0.109 115.880 115.700 0.482 0.000 2.584 28 S HA -0.014 4.456 4.470 0.000 0.000 0.270 28 S C 1.085 175.847 174.600 0.269 0.000 1.346 28 S CA -0.070 58.344 58.200 0.358 0.000 1.018 28 S CB 1.073 64.381 63.200 0.181 0.000 0.899 28 S HN 0.569 nan 8.310 nan 0.000 0.542 29 E N 1.381 121.589 120.200 0.014 0.000 2.070 29 E HA -0.260 4.090 4.350 0.000 0.000 0.197 29 E C 1.997 178.519 176.600 -0.130 0.000 1.004 29 E CA 1.702 57.776 56.400 -0.544 0.000 0.805 29 E CB -0.182 29.262 29.700 -0.425 0.000 0.744 29 E HN 0.781 nan 8.360 nan 0.000 0.451 30 K N -0.574 119.795 120.400 -0.052 0.000 2.020 30 K HA -0.179 4.141 4.320 0.000 0.000 0.212 30 K C 2.181 178.803 176.600 0.037 0.000 1.050 30 K CA 2.110 58.384 56.287 -0.022 0.000 0.929 30 K CB -0.232 32.251 32.500 -0.029 0.000 0.714 30 K HN 0.123 nan 8.250 nan 0.000 0.443 31 T N 0.575 115.156 114.554 0.044 0.000 2.746 31 T HA -0.155 4.195 4.350 0.000 0.000 0.267 31 T C 1.403 176.142 174.700 0.065 0.000 1.039 31 T CA 1.414 63.496 62.100 -0.031 0.000 1.142 31 T CB -0.355 68.436 68.868 -0.129 0.000 0.866 31 T HN 0.263 nan 8.240 nan 0.000 0.444 32 F N 1.003 121.058 119.950 0.175 0.000 2.095 32 F HA -0.060 4.467 4.527 0.000 0.000 0.298 32 F C 1.641 177.443 175.800 0.003 0.000 1.104 32 F CA 1.225 59.413 58.000 0.312 0.000 1.232 32 F CB -0.441 38.676 39.000 0.196 0.000 0.987 32 F HN 0.114 nan 8.300 nan 0.000 0.475 33 F N 0.180 120.095 119.950 -0.058 0.000 2.407 33 F HA 0.052 4.579 4.527 0.000 0.000 0.299 33 F C 2.548 178.230 175.800 -0.196 0.000 1.097 33 F CA 1.125 59.032 58.000 -0.156 0.000 1.422 33 F CB -1.133 37.788 39.000 -0.132 0.000 1.067 33 F HN 0.034 nan 8.300 nan 0.000 0.539 34 G N -0.838 107.943 108.800 -0.032 0.000 2.572 34 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 34 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 34 G C 0.710 175.468 174.900 -0.237 0.000 1.133 34 G CA 0.031 45.069 45.100 -0.103 0.000 0.791 34 G HN 0.245 nan 8.290 nan 0.000 0.538 35 N N 1.167 119.660 118.700 -0.345 0.000 3.052 35 N HA 0.222 4.962 4.740 0.000 0.000 0.302 35 N C -0.300 174.567 175.510 -1.072 0.000 1.332 35 N CA 0.125 52.807 53.050 -0.613 0.000 1.129 35 N CB 0.397 38.791 38.487 -0.156 0.000 1.436 35 N HN 0.173 nan 8.380 nan 0.000 0.536 36 Q N -0.470 118.770 119.800 -0.933 0.000 2.495 36 Q HA 0.697 5.037 4.340 0.000 0.000 0.287 36 Q C 0.664 176.450 176.000 -0.358 0.000 1.078 36 Q CA -0.759 54.664 55.803 -0.633 0.000 0.793 36 Q CB 2.022 30.565 28.738 -0.325 0.000 1.459 36 Q HN 0.289 nan 8.270 nan 0.000 0.422 37 G N 0.853 109.617 108.800 -0.060 0.000 2.464 37 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 37 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 37 G C -0.993 174.037 174.900 0.216 0.000 1.186 37 G CA -0.591 44.554 45.100 0.075 0.000 1.010 37 G HN 0.515 nan 8.290 nan 0.000 0.585 38 E N 1.707 122.010 120.200 0.171 0.000 2.493 38 E HA 0.386 4.736 4.350 0.000 0.000 0.255 38 E C 0.979 177.654 176.600 0.125 0.000 0.999 38 E CA 0.817 57.292 56.400 0.125 0.000 0.934 38 E CB 0.055 29.801 29.700 0.078 0.000 0.940 38 E HN 0.631 nan 8.360 nan 0.000 0.473 39 R N 0.982 121.506 120.500 0.040 0.000 3.728 39 R HA -0.217 4.123 4.340 0.000 0.000 0.478 39 R C -0.773 175.412 176.300 -0.191 0.000 0.932 39 R CA 0.650 56.697 56.100 -0.088 0.000 1.317 39 R CB -1.873 28.333 30.300 -0.156 0.000 1.987 39 R HN 0.477 nan 8.270 nan 0.000 0.509 40 Y N 0.965 121.249 120.300 -0.026 0.000 2.365 40 Y HA 0.334 4.884 4.550 0.000 0.000 0.340 40 Y C 0.589 176.475 175.900 -0.022 0.000 1.016 40 Y CA -0.745 57.334 58.100 -0.034 0.000 1.196 40 Y CB 1.011 39.461 38.460 -0.017 0.000 1.167 40 Y HN 0.032 nan 8.280 nan 0.000 0.509 41 L N 5.880 127.160 121.223 0.094 0.000 2.417 41 L HA 0.472 4.812 4.340 0.000 0.000 0.258 41 L C -1.230 175.703 176.870 0.105 0.000 1.088 41 L CA -0.358 54.526 54.840 0.073 0.000 0.975 41 L CB -0.584 41.491 42.059 0.027 0.000 1.341 41 L HN 0.501 nan 8.230 nan 0.000 0.431 42 N N 4.806 123.576 118.700 0.117 0.000 2.430 42 N HA 0.610 5.350 4.740 0.000 0.000 0.292 42 N C -0.958 174.612 175.510 0.101 0.000 1.051 42 N CA -0.272 52.852 53.050 0.124 0.000 0.917 42 N CB 2.180 40.723 38.487 0.094 0.000 1.164 42 N HN 0.468 nan 8.380 nan 0.000 0.484 43 L N 0.836 122.136 121.223 0.128 0.000 2.309 43 L HA 0.612 4.952 4.340 0.000 0.000 0.261 43 L C -0.013 176.935 176.870 0.129 0.000 1.021 43 L CA -0.951 53.952 54.840 0.104 0.000 0.823 43 L CB 2.186 44.300 42.059 0.090 0.000 1.366 43 L HN 0.514 nan 8.230 nan 0.000 0.423 44 K N 1.209 121.658 120.400 0.082 0.000 2.502 44 K HA 0.682 5.002 4.320 0.000 0.000 0.257 44 K C -1.848 174.753 176.600 0.002 0.000 0.938 44 K CA -0.798 55.534 56.287 0.076 0.000 0.819 44 K CB 2.835 35.378 32.500 0.073 0.000 1.333 44 K HN 0.521 nan 8.250 nan 0.000 0.434 45 L N 2.530 123.733 121.223 -0.033 0.000 2.333 45 L HA 0.473 4.813 4.340 0.000 0.000 0.280 45 L C -0.958 175.831 176.870 -0.135 0.000 1.004 45 L CA -0.302 54.477 54.840 -0.101 0.000 0.820 45 L CB 1.963 43.944 42.059 -0.130 0.000 1.247 45 L HN 1.002 nan 8.230 nan 0.000 0.416 46 T N 1.921 116.398 114.554 -0.128 0.000 2.794 46 T HA 0.724 5.074 4.350 0.000 0.000 0.280 46 T C -0.145 174.451 174.700 -0.173 0.000 0.987 46 T CA -0.636 61.377 62.100 -0.146 0.000 0.993 46 T CB 1.675 70.497 68.868 -0.077 0.000 0.939 46 T HN 0.703 nan 8.240 nan 0.000 0.449 47 A N 3.775 126.438 122.820 -0.262 0.000 2.294 47 A HA 0.593 4.913 4.320 0.000 0.000 0.316 47 A C 0.596 178.162 177.584 -0.029 0.000 1.359 47 A CA -0.438 51.499 52.037 -0.166 0.000 0.956 47 A CB -0.861 17.973 19.000 -0.276 0.000 1.155 47 A HN 1.061 nan 8.150 nan 0.000 0.544 48 D N 1.695 122.093 120.400 -0.003 0.000 4.317 48 D HA -0.304 4.336 4.640 0.000 0.000 0.206 48 D C 0.592 176.899 176.300 0.012 0.000 0.647 48 D CA 2.486 56.496 54.000 0.017 0.000 1.051 48 D CB -0.570 40.256 40.800 0.044 0.000 0.501 48 D HN 0.532 nan 8.370 nan 0.000 0.419 49 D N 0.547 120.965 120.400 0.031 0.000 2.113 49 D HA 0.054 4.694 4.640 0.000 0.000 0.206 49 D C 0.715 177.028 176.300 0.021 0.000 0.979 49 D CA 0.779 54.796 54.000 0.028 0.000 0.862 49 D CB -0.130 40.693 40.800 0.039 0.000 1.013 49 D HN 0.194 nan 8.370 nan 0.000 0.455 50 R N 0.582 121.109 120.500 0.046 0.000 2.679 50 R HA 0.098 4.438 4.340 0.000 0.000 0.268 50 R C 0.644 176.908 176.300 -0.060 0.000 1.044 50 R CA -0.146 55.978 56.100 0.040 0.000 1.105 50 R CB 0.490 30.883 30.300 0.156 0.000 0.989 50 R HN 0.214 nan 8.270 nan 0.000 0.447 51 M N 2.219 121.791 119.600 -0.045 0.000 2.238 51 M HA 0.079 4.559 4.480 0.000 0.000 0.350 51 M C 0.268 176.448 176.300 -0.199 0.000 1.321 51 M CA 0.584 55.831 55.300 -0.088 0.000 1.097 51 M CB 1.062 33.662 32.600 0.001 0.000 1.713 51 M HN 0.793 nan 8.290 nan 0.000 0.455 52 A N 4.155 126.748 122.820 -0.378 0.000 2.127 52 A HA 0.695 5.016 4.320 0.000 0.000 0.204 52 A C 0.394 177.849 177.584 -0.216 0.000 1.243 52 A CA 0.628 52.283 52.037 -0.636 0.000 0.887 52 A CB 0.299 18.488 19.000 -1.351 0.000 0.933 52 A HN 0.955 nan 8.150 nan 0.000 0.479 53 A N -0.929 121.827 122.820 -0.106 0.000 2.608 53 A HA 0.662 4.983 4.320 0.000 0.000 0.292 53 A C -0.962 176.673 177.584 0.085 0.000 1.066 53 A CA -0.306 51.704 52.037 -0.044 0.000 0.676 53 A CB 0.413 19.348 19.000 -0.109 0.000 1.277 53 A HN 1.325 nan 8.150 nan 0.000 0.413 54 F N -1.358 118.599 119.950 0.012 0.000 2.692 54 F HA 0.968 5.495 4.527 0.000 0.000 0.320 54 F C -0.406 175.438 175.800 0.073 0.000 1.123 54 F CA -0.858 57.170 58.000 0.047 0.000 0.961 54 F CB 1.513 40.568 39.000 0.091 0.000 1.383 54 F HN 1.506 nan 8.300 nan 0.000 0.483 55 A N 2.331 125.352 122.820 0.334 0.000 2.500 55 A HA 0.647 4.967 4.320 0.000 0.000 0.288 55 A C -1.935 175.839 177.584 0.316 0.000 1.045 55 A CA -0.534 51.622 52.037 0.198 0.000 0.830 55 A CB 0.694 19.754 19.000 0.101 0.000 1.337 55 A HN 0.680 nan 8.150 nan 0.000 0.400 56 I N 2.659 123.448 120.570 0.366 0.000 2.312 56 I HA 0.500 4.670 4.170 0.000 0.000 0.290 56 I C -0.199 176.085 176.117 0.279 0.000 1.008 56 I CA 0.069 61.599 61.300 0.383 0.000 1.226 56 I CB 0.819 39.158 38.000 0.564 0.000 1.371 56 I HN 0.573 nan 8.210 nan 0.000 0.468 57 T N 6.028 120.674 114.554 0.153 0.000 2.921 57 T HA 0.356 4.707 4.350 0.000 0.000 0.297 57 T C -0.484 174.050 174.700 -0.277 0.000 1.013 57 T CA -0.636 61.418 62.100 -0.077 0.000 0.990 57 T CB 2.550 71.413 68.868 -0.008 0.000 1.023 57 T HN 0.580 nan 8.240 nan 0.000 0.447 58 Q N 2.269 121.694 119.800 -0.626 0.000 2.312 58 Q HA 0.683 5.023 4.340 0.000 0.000 0.263 58 Q C -1.633 174.136 176.000 -0.385 0.000 0.995 58 Q CA -0.723 54.652 55.803 -0.713 0.000 0.853 58 Q CB 1.456 29.525 28.738 -1.116 0.000 1.300 58 Q HN 0.472 nan 8.270 nan 0.000 0.448 59 V N 4.516 124.267 119.914 -0.272 0.000 2.357 59 V HA 0.415 4.535 4.120 0.000 0.000 0.284 59 V C -0.714 175.309 176.094 -0.117 0.000 1.018 59 V CA -0.576 61.639 62.300 -0.141 0.000 0.841 59 V CB 1.615 33.384 31.823 -0.090 0.000 0.991 59 V HN 0.621 nan 8.190 nan 0.000 0.437 60 V N 6.734 126.601 119.914 -0.077 0.000 2.443 60 V HA 0.527 4.647 4.120 0.000 0.000 0.293 60 V C 0.601 176.680 176.094 -0.024 0.000 1.021 60 V CA -0.374 61.892 62.300 -0.055 0.000 0.848 60 V CB 1.072 32.860 31.823 -0.057 0.000 0.998 60 V HN 0.855 nan 8.190 nan 0.000 0.424 61 L N 2.307 123.519 121.223 -0.019 0.000 5.495 61 L HA -0.276 4.064 4.340 0.000 0.000 0.053 61 L C 0.967 177.838 176.870 0.002 0.000 3.054 61 L CA 1.864 56.701 54.840 -0.005 0.000 1.426 61 L CB -0.708 41.352 42.059 0.001 0.000 3.005 61 L HN 0.958 nan 8.230 nan 0.000 0.998 62 D N -0.516 119.893 120.400 0.016 0.000 2.623 62 D HA 0.312 4.952 4.640 0.000 0.000 0.252 62 D C -0.095 176.228 176.300 0.039 0.000 1.294 62 D CA -0.063 53.949 54.000 0.020 0.000 0.824 62 D CB 0.476 41.286 40.800 0.017 0.000 1.070 62 D HN 0.590 nan 8.370 nan 0.000 0.487 63 E N -0.401 119.831 120.200 0.054 0.000 2.416 63 E HA 0.794 5.144 4.350 0.000 0.000 0.273 63 E C -1.320 175.332 176.600 0.087 0.000 0.935 63 E CA -1.344 55.124 56.400 0.115 0.000 0.784 63 E CB 2.455 32.285 29.700 0.218 0.000 1.301 63 E HN 0.172 nan 8.360 nan 0.000 0.454 64 A N 0.718 123.622 122.820 0.140 0.000 2.556 64 A HA 0.755 5.075 4.320 0.000 0.000 0.294 64 A C -1.170 176.506 177.584 0.154 0.000 1.091 64 A CA -0.645 51.429 52.037 0.062 0.000 0.704 64 A CB 2.027 21.029 19.000 0.003 0.000 1.300 64 A HN 0.414 nan 8.150 nan 0.000 0.406 65 T N 1.571 116.132 114.554 0.012 0.000 2.841 65 T HA 0.452 4.802 4.350 0.000 0.000 0.285 65 T C -0.741 173.938 174.700 -0.035 0.000 0.991 65 T CA -0.307 61.850 62.100 0.094 0.000 0.966 65 T CB 1.142 70.109 68.868 0.165 0.000 0.962 65 T HN 0.709 nan 8.240 nan 0.000 0.438 66 L N 4.439 125.746 121.223 0.139 0.000 2.407 66 L HA 0.336 4.677 4.340 0.000 0.000 0.282 66 L C 0.215 177.305 176.870 0.365 0.000 1.110 66 L CA -0.195 54.743 54.840 0.165 0.000 0.863 66 L CB -0.656 41.483 42.059 0.133 0.000 1.207 66 L HN 0.569 nan 8.230 nan 0.000 0.454 67 F N 2.565 122.693 119.950 0.296 0.000 2.456 67 F HA 0.164 4.691 4.527 0.000 0.000 0.298 67 F C 1.009 177.092 175.800 0.472 0.000 1.104 67 F CA 0.071 58.325 58.000 0.423 0.000 1.435 67 F CB -0.446 38.881 39.000 0.546 0.000 1.078 67 F HN 0.633 nan 8.300 nan 0.000 0.546 68 N N -0.398 118.602 118.700 0.499 0.000 2.929 68 N HA 0.186 4.926 4.740 0.000 0.000 0.245 68 N C -1.842 173.751 175.510 0.137 0.000 1.081 68 N CA -0.213 53.001 53.050 0.274 0.000 1.048 68 N CB 1.107 39.657 38.487 0.105 0.000 1.629 68 N HN 0.051 nan 8.380 nan 0.000 0.598 69 I N 2.116 122.716 120.570 0.051 0.000 2.545 69 I HA 0.891 5.061 4.170 0.000 0.000 0.292 69 I C -1.285 174.673 176.117 -0.265 0.000 1.040 69 I CA -0.563 60.659 61.300 -0.131 0.000 1.068 69 I CB 1.580 39.577 38.000 -0.005 0.000 1.251 69 I HN 0.670 nan 8.210 nan 0.000 0.424 70 A N 6.701 129.156 122.820 -0.609 0.000 2.488 70 A HA 0.705 5.025 4.320 0.000 0.000 0.295 70 A C -1.855 175.466 177.584 -0.438 0.000 1.045 70 A CA -0.455 51.238 52.037 -0.573 0.000 0.703 70 A CB 1.717 20.320 19.000 -0.661 0.000 1.271 70 A HN 0.419 nan 8.150 nan 0.000 0.400 71 V N 2.127 121.890 119.914 -0.252 0.000 2.459 71 V HA 0.293 4.413 4.120 0.000 0.000 0.295 71 V C 0.144 176.198 176.094 -0.065 0.000 1.029 71 V CA -0.465 61.762 62.300 -0.122 0.000 0.874 71 V CB 1.656 33.435 31.823 -0.074 0.000 0.985 71 V HN 1.060 nan 8.190 nan 0.000 0.438 72 D N 5.641 126.060 120.400 0.032 0.000 2.506 72 D HA 0.064 4.704 4.640 0.000 0.000 0.234 72 D C -1.522 174.812 176.300 0.057 0.000 1.143 72 D CA -0.607 53.438 54.000 0.074 0.000 0.871 72 D CB 1.374 42.295 40.800 0.201 0.000 1.190 72 D HN 0.270 nan 8.370 nan 0.000 0.459 73 P HA -0.149 nan 4.420 nan 0.000 0.216 73 P C 0.533 177.796 177.300 -0.062 0.000 1.153 73 P CA 1.006 64.079 63.100 -0.045 0.000 0.858 73 P CB 0.110 31.770 31.700 -0.067 0.000 0.789 74 D N -1.979 118.364 120.400 -0.095 0.000 2.280 74 D HA -0.154 4.486 4.640 0.000 0.000 0.206 74 D C 0.974 177.007 176.300 -0.444 0.000 0.988 74 D CA 1.183 55.013 54.000 -0.284 0.000 0.886 74 D CB -0.500 40.066 40.800 -0.389 0.000 0.914 74 D HN 0.295 nan 8.370 nan 0.000 0.473 75 F N -0.225 119.698 119.950 -0.046 0.000 2.746 75 F HA 0.226 4.753 4.527 0.000 0.000 0.320 75 F C 1.054 176.823 175.800 -0.051 0.000 1.097 75 F CA -0.453 57.522 58.000 -0.042 0.000 1.195 75 F CB 0.276 39.254 39.000 -0.036 0.000 1.056 75 F HN -0.309 nan 8.300 nan 0.000 0.562 76 Q N 0.520 120.361 119.800 0.068 0.000 2.492 76 Q HA 0.212 4.553 4.340 0.000 0.000 0.238 76 Q C 0.611 176.611 176.000 -0.000 0.000 1.045 76 Q CA -0.032 55.779 55.803 0.013 0.000 0.934 76 Q CB 0.387 29.106 28.738 -0.032 0.000 1.276 76 Q HN 0.090 nan 8.270 nan 0.000 0.521 77 R N -0.038 120.454 120.500 -0.014 0.000 3.989 77 R HA -0.204 4.136 4.340 0.000 0.000 0.377 77 R C -0.133 176.164 176.300 -0.004 0.000 1.158 77 R CA 1.631 57.720 56.100 -0.018 0.000 1.035 77 R CB -1.465 28.817 30.300 -0.029 0.000 1.557 77 R HN 0.791 nan 8.270 nan 0.000 0.551 78 R N -0.755 119.755 120.500 0.016 0.000 2.629 78 R HA 0.343 4.683 4.340 0.000 0.000 0.386 78 R C 0.929 177.246 176.300 0.027 0.000 1.071 78 R CA 0.358 56.474 56.100 0.026 0.000 1.104 78 R CB 0.612 30.941 30.300 0.048 0.000 1.370 78 R HN 0.142 nan 8.270 nan 0.000 0.574 79 G N 1.461 110.270 108.800 0.015 0.000 2.148 79 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 79 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 79 G C 0.622 175.529 174.900 0.012 0.000 0.981 79 G CA 0.421 45.529 45.100 0.014 0.000 0.670 79 G HN 0.311 nan 8.290 nan 0.000 0.528 80 L N 0.001 121.229 121.223 0.007 0.000 2.162 80 L HA 0.199 4.539 4.340 0.000 0.000 0.205 80 L C 3.062 179.918 176.870 -0.024 0.000 1.086 80 L CA 1.308 56.138 54.840 -0.017 0.000 0.778 80 L CB -0.805 41.236 42.059 -0.030 0.000 0.928 80 L HN 0.272 nan 8.230 nan 0.000 0.446 81 G N 0.442 109.231 108.800 -0.020 0.000 2.459 81 G HA2 -0.316 3.645 3.960 0.000 0.000 0.217 81 G HA3 -0.316 3.645 3.960 0.000 0.000 0.217 81 G C 1.707 176.616 174.900 0.015 0.000 1.183 81 G CA 0.972 46.060 45.100 -0.020 0.000 0.776 81 G HN 0.250 nan 8.290 nan 0.000 0.552 82 R N -0.311 120.201 120.500 0.021 0.000 2.097 82 R HA -0.091 4.249 4.340 0.000 0.000 0.236 82 R C 2.561 178.905 176.300 0.073 0.000 1.135 82 R CA 2.051 58.181 56.100 0.051 0.000 0.934 82 R CB -0.422 29.903 30.300 0.041 0.000 0.846 82 R HN 0.409 nan 8.270 nan 0.000 0.431 83 M N 0.421 120.054 119.600 0.056 0.000 2.108 83 M HA -0.186 4.294 4.480 0.000 0.000 0.261 83 M C 2.134 178.479 176.300 0.075 0.000 1.066 83 M CA 1.539 56.887 55.300 0.080 0.000 1.107 83 M CB -0.144 32.465 32.600 0.016 0.000 1.356 83 M HN 0.353 nan 8.290 nan 0.000 0.406 84 L N 0.764 121.991 121.223 0.007 0.000 2.046 84 L HA -0.174 4.166 4.340 0.000 0.000 0.208 84 L C 2.041 178.965 176.870 0.089 0.000 1.077 84 L CA 1.748 56.593 54.840 0.007 0.000 0.747 84 L CB -0.761 41.286 42.059 -0.020 0.000 0.896 84 L HN 0.364 nan 8.230 nan 0.000 0.432 85 L N -0.725 120.558 121.223 0.101 0.000 2.012 85 L HA -0.251 4.089 4.340 0.000 0.000 0.210 85 L C 2.584 179.544 176.870 0.149 0.000 1.073 85 L CA 1.765 56.686 54.840 0.135 0.000 0.748 85 L CB -0.464 41.691 42.059 0.160 0.000 0.891 85 L HN 0.386 nan 8.230 nan 0.000 0.431 86 E N -0.938 119.356 120.200 0.156 0.000 2.058 86 E HA -0.265 4.085 4.350 0.000 0.000 0.194 86 E C 2.081 178.750 176.600 0.116 0.000 0.997 86 E CA 1.346 57.823 56.400 0.130 0.000 0.801 86 E CB -0.196 29.580 29.700 0.125 0.000 0.746 86 E HN 0.598 nan 8.360 nan 0.000 0.450 87 H N -0.008 119.082 119.070 0.033 0.000 2.387 87 H HA -0.136 4.420 4.556 0.000 0.000 0.299 87 H C 2.405 177.748 175.328 0.026 0.000 1.090 87 H CA 1.169 57.231 56.048 0.024 0.000 1.332 87 H CB -0.005 29.769 29.762 0.020 0.000 1.386 87 H HN 0.120 nan 8.280 nan 0.000 0.516 88 L N 1.139 122.455 121.223 0.156 0.000 2.017 88 L HA -0.120 4.220 4.340 0.000 0.000 0.208 88 L C 2.241 179.149 176.870 0.063 0.000 1.073 88 L CA 1.293 56.193 54.840 0.099 0.000 0.745 88 L CB -0.649 41.471 42.059 0.101 0.000 0.894 88 L HN 0.107 nan 8.230 nan 0.000 0.432 89 I N 0.076 120.684 120.570 0.063 0.000 2.151 89 I HA -0.337 3.833 4.170 0.000 0.000 0.243 89 I C 2.118 178.236 176.117 0.002 0.000 1.080 89 I CA 1.632 62.947 61.300 0.025 0.000 1.339 89 I CB -0.629 37.387 38.000 0.027 0.000 1.039 89 I HN 0.332 nan 8.210 nan 0.000 0.409 90 D N 0.439 120.835 120.400 -0.006 0.000 2.117 90 D HA -0.159 4.481 4.640 0.000 0.000 0.197 90 D C 2.205 178.492 176.300 -0.021 0.000 0.987 90 D CA 1.034 55.017 54.000 -0.028 0.000 0.829 90 D CB -0.226 40.530 40.800 -0.073 0.000 0.961 90 D HN 0.301 nan 8.370 nan 0.000 0.460 91 E N 0.415 120.611 120.200 -0.006 0.000 2.077 91 E HA -0.117 4.233 4.350 0.000 0.000 0.193 91 E C 2.519 179.115 176.600 -0.007 0.000 0.989 91 E CA 0.320 56.717 56.400 -0.005 0.000 0.800 91 E CB -0.318 29.393 29.700 0.019 0.000 0.746 91 E HN 0.361 nan 8.360 nan 0.000 0.452 92 L N 1.090 122.315 121.223 0.002 0.000 2.046 92 L HA -0.171 4.169 4.340 0.000 0.000 0.208 92 L C 2.672 179.541 176.870 -0.001 0.000 1.077 92 L CA 1.078 55.917 54.840 -0.002 0.000 0.747 92 L CB -0.385 41.672 42.059 -0.004 0.000 0.896 92 L HN 0.080 nan 8.230 nan 0.000 0.432 93 E N 0.314 120.515 120.200 0.001 0.000 2.085 93 E HA -0.254 4.096 4.350 0.000 0.000 0.194 93 E C 2.118 178.751 176.600 0.056 0.000 0.994 93 E CA 2.160 58.575 56.400 0.024 0.000 0.801 93 E CB -0.115 29.600 29.700 0.024 0.000 0.743 93 E HN 0.569 nan 8.360 nan 0.000 0.453 94 T N -1.874 112.675 114.554 -0.008 0.000 3.007 94 T HA -0.043 4.307 4.350 0.000 0.000 0.270 94 T C 1.677 176.353 174.700 -0.041 0.000 1.107 94 T CA 0.725 62.761 62.100 -0.107 0.000 1.118 94 T CB -0.194 68.561 68.868 -0.188 0.000 0.889 94 T HN 0.106 nan 8.240 nan 0.000 0.506 95 R N 0.342 120.842 120.500 -0.001 0.000 2.393 95 R HA 0.408 4.748 4.340 0.000 0.000 0.244 95 R C 1.562 177.877 176.300 0.024 0.000 0.920 95 R CA 0.272 56.375 56.100 0.004 0.000 1.076 95 R CB 0.372 30.669 30.300 -0.006 0.000 1.119 95 R HN 0.497 nan 8.270 nan 0.000 0.524 96 G N 1.032 109.860 108.800 0.047 0.000 2.136 96 G HA2 -0.241 3.720 3.960 0.000 0.000 0.242 96 G HA3 -0.241 3.720 3.960 0.000 0.000 0.242 96 G C 0.075 174.986 174.900 0.017 0.000 0.989 96 G CA -0.092 45.033 45.100 0.041 0.000 0.682 96 G HN 0.133 nan 8.290 nan 0.000 0.522 97 V N 1.204 121.124 119.914 0.009 0.000 2.488 97 V HA 0.379 4.499 4.120 0.000 0.000 0.277 97 V C 1.752 177.835 176.094 -0.018 0.000 1.046 97 V CA 0.257 62.556 62.300 -0.002 0.000 0.986 97 V CB 1.476 33.295 31.823 -0.006 0.000 0.989 97 V HN 0.844 nan 8.190 nan 0.000 0.475 98 V N 1.771 121.671 119.914 -0.022 0.000 3.431 98 V HA 0.302 4.422 4.120 0.000 0.000 0.253 98 V C 0.637 176.671 176.094 -0.099 0.000 1.184 98 V CA 0.562 62.833 62.300 -0.048 0.000 1.104 98 V CB 0.252 32.057 31.823 -0.031 0.000 0.799 98 V HN 0.782 nan 8.190 nan 0.000 0.462 99 T N 2.401 116.892 114.554 -0.104 0.000 2.971 99 T HA 0.684 5.034 4.350 0.000 0.000 0.304 99 T C -1.327 173.236 174.700 -0.228 0.000 1.038 99 T CA -0.150 61.806 62.100 -0.240 0.000 1.007 99 T CB 2.426 71.132 68.868 -0.270 0.000 1.055 99 T HN 0.298 nan 8.240 nan 0.000 0.451 100 L N 2.949 123.960 121.223 -0.353 0.000 2.313 100 L HA 0.786 5.126 4.340 0.000 0.000 0.283 100 L C -1.747 174.985 176.870 -0.230 0.000 1.013 100 L CA -0.418 54.307 54.840 -0.191 0.000 0.816 100 L CB 0.753 42.749 42.059 -0.105 0.000 1.236 100 L HN 0.700 nan 8.230 nan 0.000 0.419 101 W N 6.195 127.539 121.300 0.073 0.000 2.516 101 W HA 0.687 5.347 4.660 -0.000 0.000 0.343 101 W C -0.784 175.835 176.519 0.167 0.000 1.094 101 W CA -0.465 56.955 57.345 0.124 0.000 1.250 101 W CB 1.656 31.163 29.460 0.078 0.000 1.308 101 W HN 0.517 nan 8.180 nan 0.000 0.588 102 L N -0.602 120.869 121.223 0.413 0.000 2.671 102 L HA 0.644 4.984 4.340 0.000 0.000 0.259 102 L C -0.915 176.095 176.870 0.234 0.000 1.021 102 L CA -1.411 53.577 54.840 0.247 0.000 0.871 102 L CB 1.613 43.652 42.059 -0.035 0.000 1.472 102 L HN 0.504 nan 8.230 nan 0.000 0.410 103 E N 1.021 121.367 120.200 0.243 0.000 2.256 103 E HA 0.782 5.132 4.350 0.000 0.000 0.267 103 E C -1.567 175.246 176.600 0.354 0.000 0.892 103 E CA -1.009 55.546 56.400 0.259 0.000 0.775 103 E CB 2.917 32.735 29.700 0.196 0.000 1.207 103 E HN 0.744 nan 8.360 nan 0.000 0.420 104 V N 1.863 121.998 119.914 0.368 0.000 2.971 104 V HA 0.423 4.543 4.120 0.000 0.000 0.309 104 V C -0.934 175.302 176.094 0.238 0.000 1.130 104 V CA -0.877 61.609 62.300 0.309 0.000 0.964 104 V CB 2.093 34.103 31.823 0.312 0.000 1.029 104 V HN 0.752 nan 8.190 nan 0.000 0.427 105 R N 3.672 124.110 120.500 -0.103 0.000 2.570 105 R HA 0.316 4.656 4.340 0.000 0.000 0.277 105 R C 1.397 177.704 176.300 0.012 0.000 1.039 105 R CA 0.517 56.504 56.100 -0.188 0.000 1.065 105 R CB 0.774 30.835 30.300 -0.399 0.000 0.964 105 R HN 0.959 nan 8.270 nan 0.000 0.428 106 A N 1.923 124.787 122.820 0.074 0.000 2.125 106 A HA -0.145 4.175 4.320 0.000 0.000 0.219 106 A C 1.639 179.242 177.584 0.032 0.000 1.156 106 A CA 1.729 53.808 52.037 0.070 0.000 0.671 106 A CB -0.212 18.842 19.000 0.089 0.000 0.794 106 A HN 0.767 nan 8.150 nan 0.000 0.459 107 S N -0.962 114.743 115.700 0.008 0.000 2.557 107 S HA 0.095 4.565 4.470 0.000 0.000 0.223 107 S C 0.554 175.141 174.600 -0.021 0.000 0.969 107 S CA -0.170 58.029 58.200 -0.002 0.000 0.927 107 S CB -0.320 62.882 63.200 0.004 0.000 0.806 107 S HN 0.385 nan 8.310 nan 0.000 0.489 108 N N 2.367 121.047 118.700 -0.034 0.000 3.050 108 N HA 0.402 5.142 4.740 0.000 0.000 0.289 108 N C 1.173 176.639 175.510 -0.073 0.000 1.209 108 N CA 0.261 53.278 53.050 -0.055 0.000 1.154 108 N CB 0.264 38.716 38.487 -0.058 0.000 1.444 108 N HN 0.410 nan 8.380 nan 0.000 0.529 109 A N 2.313 125.097 122.820 -0.059 0.000 1.903 109 A HA -0.213 4.107 4.320 0.000 0.000 0.219 109 A C 2.198 179.720 177.584 -0.102 0.000 1.191 109 A CA 2.075 54.074 52.037 -0.063 0.000 0.638 109 A CB -0.777 18.198 19.000 -0.043 0.000 0.823 109 A HN 0.579 nan 8.150 nan 0.000 0.451 110 A N -0.512 122.240 122.820 -0.114 0.000 1.877 110 A HA 0.171 4.491 4.320 0.000 0.000 0.216 110 A C 2.514 179.953 177.584 -0.241 0.000 1.186 110 A CA 2.245 54.197 52.037 -0.142 0.000 0.620 110 A CB -0.997 17.932 19.000 -0.119 0.000 0.822 110 A HN 1.133 nan 8.150 nan 0.000 0.443 111 A N -0.375 122.262 122.820 -0.305 0.000 1.929 111 A HA 0.058 4.378 4.320 0.000 0.000 0.216 111 A C 2.095 179.102 177.584 -0.962 0.000 1.176 111 A CA 1.256 52.928 52.037 -0.608 0.000 0.628 111 A CB -0.523 18.221 19.000 -0.427 0.000 0.816 111 A HN 0.481 nan 8.150 nan 0.000 0.444 112 I N -0.134 120.159 120.570 -0.461 0.000 2.202 112 I HA -0.257 3.913 4.170 0.000 0.000 0.242 112 I C 2.959 178.955 176.117 -0.202 0.000 1.091 112 I CA 1.045 62.192 61.300 -0.255 0.000 1.368 112 I CB -0.364 37.598 38.000 -0.063 0.000 1.058 112 I HN 0.337 nan 8.210 nan 0.000 0.410 113 A N 0.760 123.475 122.820 -0.175 0.000 1.940 113 A HA -0.227 4.093 4.320 0.000 0.000 0.219 113 A C 2.254 179.772 177.584 -0.110 0.000 1.176 113 A CA 1.626 53.601 52.037 -0.104 0.000 0.631 113 A CB -0.742 18.208 19.000 -0.083 0.000 0.814 113 A HN 0.409 nan 8.150 nan 0.000 0.446 114 L N -1.372 119.715 121.223 -0.226 0.000 2.027 114 L HA -0.106 4.234 4.340 0.000 0.000 0.206 114 L C 2.263 179.125 176.870 -0.013 0.000 1.074 114 L CA 1.888 56.635 54.840 -0.155 0.000 0.745 114 L CB -0.944 40.976 42.059 -0.232 0.000 0.898 114 L HN 0.445 nan 8.230 nan 0.000 0.433 115 Y N 0.449 120.695 120.300 -0.090 0.000 2.181 115 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 115 Y C 2.659 178.631 175.900 0.119 0.000 1.146 115 Y CA 1.272 59.290 58.100 -0.137 0.000 1.164 115 Y CB -1.069 37.133 38.460 -0.430 0.000 0.982 115 Y HN 0.363 nan 8.280 nan 0.000 0.515 116 E N 0.015 120.336 120.200 0.202 0.000 2.051 116 E HA -0.200 4.150 4.350 0.000 0.000 0.192 116 E C 2.382 179.065 176.600 0.138 0.000 0.991 116 E CA 1.848 58.345 56.400 0.162 0.000 0.799 116 E CB -0.196 29.557 29.700 0.088 0.000 0.748 116 E HN 0.488 nan 8.360 nan 0.000 0.449 117 S N 0.452 116.214 115.700 0.103 0.000 2.419 117 S HA -0.126 4.345 4.470 0.000 0.000 0.235 117 S C 1.844 176.508 174.600 0.108 0.000 1.019 117 S CA 0.822 59.070 58.200 0.081 0.000 0.982 117 S CB -0.260 62.970 63.200 0.050 0.000 0.789 117 S HN 0.201 nan 8.310 nan 0.000 0.490 118 L N 0.599 121.930 121.223 0.181 0.000 2.558 118 L HA 0.340 4.680 4.340 0.000 0.000 0.225 118 L C 1.848 178.807 176.870 0.149 0.000 1.128 118 L CA 0.414 55.370 54.840 0.194 0.000 0.868 118 L CB -0.283 41.962 42.059 0.310 0.000 1.006 118 L HN 0.623 nan 8.230 nan 0.000 0.454 119 G N -0.749 108.143 108.800 0.153 0.000 2.148 119 G HA2 -0.257 3.703 3.960 0.000 0.000 0.203 119 G HA3 -0.257 3.703 3.960 0.000 0.000 0.203 119 G C 0.093 175.008 174.900 0.024 0.000 0.993 119 G CA -0.671 44.464 45.100 0.058 0.000 0.661 119 G HN 0.079 nan 8.290 nan 0.000 0.518 120 F N 1.705 121.659 119.950 0.006 0.000 2.506 120 F HA 0.426 4.953 4.527 0.000 0.000 0.351 120 F C 1.005 176.800 175.800 -0.007 0.000 1.136 120 F CA 0.042 58.029 58.000 -0.021 0.000 1.298 120 F CB 0.593 39.601 39.000 0.013 0.000 1.145 120 F HN 0.020 nan 8.300 nan 0.000 0.593 121 N N 1.257 120.026 118.700 0.115 0.000 2.265 121 N HA 0.124 4.864 4.740 0.000 0.000 0.300 121 N C -1.099 174.467 175.510 0.093 0.000 1.148 121 N CA -0.834 52.263 53.050 0.078 0.000 0.772 121 N CB 1.930 40.419 38.487 0.004 0.000 1.434 121 N HN 0.617 nan 8.380 nan 0.000 0.481 122 E N 0.631 120.888 120.200 0.095 0.000 2.415 122 E HA 0.212 4.562 4.350 0.000 0.000 0.263 122 E C -0.002 176.650 176.600 0.088 0.000 0.995 122 E CA -0.184 56.278 56.400 0.103 0.000 0.915 122 E CB 0.670 30.425 29.700 0.091 0.000 0.951 122 E HN 0.668 nan 8.360 nan 0.000 0.449 123 A N 4.008 126.903 122.820 0.126 0.000 1.938 123 A HA 0.171 4.491 4.320 0.000 0.000 0.207 123 A C 0.768 178.434 177.584 0.136 0.000 1.292 123 A CA 1.184 53.312 52.037 0.153 0.000 0.700 123 A CB 0.081 19.259 19.000 0.297 0.000 0.947 123 A HN 0.751 nan 8.150 nan 0.000 0.476 124 T N -3.873 110.761 114.554 0.133 0.000 2.731 124 T HA 0.655 5.005 4.350 0.000 0.000 0.300 124 T C -1.382 173.356 174.700 0.063 0.000 1.283 124 T CA -0.619 61.529 62.100 0.081 0.000 1.005 124 T CB 1.180 70.080 68.868 0.052 0.000 1.420 124 T HN 0.103 nan 8.240 nan 0.000 0.503 125 I N 1.026 121.617 120.570 0.034 0.000 2.533 125 I HA 0.470 4.640 4.170 0.000 0.000 0.290 125 I C -0.458 175.654 176.117 -0.008 0.000 1.056 125 I CA -0.814 60.504 61.300 0.029 0.000 1.057 125 I CB 2.156 40.184 38.000 0.045 0.000 1.240 125 I HN 0.653 nan 8.210 nan 0.000 0.423 126 R N 5.685 126.159 120.500 -0.043 0.000 2.215 126 R HA 0.402 4.742 4.340 0.000 0.000 0.336 126 R C -0.073 176.245 176.300 0.030 0.000 0.996 126 R CA -0.738 55.319 56.100 -0.072 0.000 0.847 126 R CB 1.339 31.460 30.300 -0.298 0.000 1.127 126 R HN 0.494 nan 8.270 nan 0.000 0.465 127 R N 2.255 122.779 120.500 0.039 0.000 2.491 127 R HA 0.049 4.389 4.340 0.000 0.000 0.283 127 R C 0.284 176.633 176.300 0.082 0.000 1.072 127 R CA -0.303 55.836 56.100 0.064 0.000 1.048 127 R CB 0.432 30.755 30.300 0.040 0.000 0.983 127 R HN 0.566 nan 8.270 nan 0.000 0.450 128 N N 1.760 120.527 118.700 0.111 0.000 2.716 128 N HA -0.280 4.460 4.740 0.000 0.000 0.250 128 N C 0.136 175.713 175.510 0.111 0.000 1.033 128 N CA 1.008 54.128 53.050 0.117 0.000 0.727 128 N CB -1.074 37.431 38.487 0.030 0.000 0.950 128 N HN 0.656 nan 8.380 nan 0.000 0.541 129 Y N -0.644 119.661 120.300 0.009 0.000 2.490 129 Y HA 0.101 4.651 4.550 0.000 0.000 0.285 129 Y C 0.028 175.849 175.900 -0.133 0.000 1.117 129 Y CA 0.612 58.648 58.100 -0.107 0.000 1.262 129 Y CB 0.311 38.658 38.460 -0.188 0.000 1.043 129 Y HN 0.148 nan 8.280 nan 0.000 0.553 130 Y N 1.994 122.330 120.300 0.060 0.000 2.341 130 Y HA 0.427 4.977 4.550 0.000 0.000 0.337 130 Y C -2.228 173.612 175.900 -0.099 0.000 1.014 130 Y CA -3.385 54.668 58.100 -0.079 0.000 1.111 130 Y CB 0.896 39.354 38.460 -0.003 0.000 1.194 130 Y HN -0.046 nan 8.280 nan 0.000 0.462 131 P HA 0.128 nan 4.420 nan 0.000 0.271 131 P C -0.210 176.706 177.300 -0.640 0.000 1.218 131 P CA -0.027 62.841 63.100 -0.387 0.000 0.780 131 P CB 0.846 32.307 31.700 -0.399 0.000 0.901 132 T N -1.410 112.855 114.554 -0.483 0.000 2.678 132 T HA 0.625 4.976 4.350 0.000 0.000 0.260 132 T C 1.055 175.737 174.700 -0.030 0.000 0.932 132 T CA -0.277 61.640 62.100 -0.304 0.000 1.043 132 T CB 0.529 69.339 68.868 -0.096 0.000 1.413 132 T HN 0.153 nan 8.240 nan 0.000 0.568 133 A N -0.420 122.494 122.820 0.157 0.000 2.123 133 A HA 0.197 4.517 4.320 0.000 0.000 0.214 133 A C 0.888 178.497 177.584 0.042 0.000 1.152 133 A CA 0.434 52.557 52.037 0.144 0.000 0.728 133 A CB -0.264 18.822 19.000 0.144 0.000 0.814 133 A HN 0.576 nan 8.150 nan 0.000 0.464 134 Q N -0.257 119.545 119.800 0.004 0.000 3.064 134 Q HA 0.435 4.775 4.340 0.000 0.000 0.258 134 Q C 0.596 176.571 176.000 -0.042 0.000 0.972 134 Q CA 0.322 56.119 55.803 -0.010 0.000 0.761 134 Q CB 0.297 29.042 28.738 0.012 0.000 1.281 134 Q HN 0.715 nan 8.270 nan 0.000 0.455 135 G N 1.579 110.312 108.800 -0.111 0.000 2.523 135 G HA2 -0.275 3.685 3.960 0.000 0.000 0.271 135 G HA3 -0.275 3.685 3.960 0.000 0.000 0.271 135 G C -0.469 174.176 174.900 -0.425 0.000 1.146 135 G CA 0.087 45.084 45.100 -0.171 0.000 0.961 135 G HN 0.604 nan 8.290 nan 0.000 0.549 136 H N 0.283 119.349 119.070 -0.006 0.000 2.908 136 H HA 0.835 5.391 4.556 0.000 0.000 0.350 136 H C -0.157 175.187 175.328 0.027 0.000 1.217 136 H CA -0.099 55.945 56.048 -0.007 0.000 1.168 136 H CB 1.967 31.729 29.762 0.001 0.000 1.891 136 H HN 0.758 nan 8.280 nan 0.000 0.566 137 E N 0.515 120.840 120.200 0.210 0.000 2.366 137 E HA 0.199 4.549 4.350 0.000 0.000 0.278 137 E C -1.286 175.474 176.600 0.266 0.000 0.923 137 E CA -0.922 55.587 56.400 0.180 0.000 0.761 137 E CB 1.876 31.644 29.700 0.114 0.000 1.231 137 E HN 0.530 nan 8.360 nan 0.000 0.443 138 D N 1.083 121.612 120.400 0.214 0.000 2.400 138 D HA 0.309 4.949 4.640 0.000 0.000 0.238 138 D C -0.628 175.891 176.300 0.365 0.000 1.157 138 D CA 0.461 54.601 54.000 0.233 0.000 0.889 138 D CB 1.129 42.019 40.800 0.149 0.000 1.199 138 D HN 0.451 nan 8.370 nan 0.000 0.436 139 A N 1.985 125.006 122.820 0.334 0.000 2.330 139 A HA 0.623 4.943 4.320 0.000 0.000 0.327 139 A C -0.314 177.375 177.584 0.175 0.000 1.155 139 A CA -0.679 51.578 52.037 0.365 0.000 0.803 139 A CB 0.628 19.707 19.000 0.132 0.000 1.208 139 A HN 0.520 nan 8.150 nan 0.000 0.477 140 I N 2.805 123.494 120.570 0.199 0.000 2.330 140 I HA 0.256 4.426 4.170 0.000 0.000 0.289 140 I C -0.952 175.257 176.117 0.153 0.000 1.001 140 I CA -0.500 60.888 61.300 0.146 0.000 1.193 140 I CB 1.427 39.516 38.000 0.149 0.000 1.345 140 I HN 0.444 nan 8.210 nan 0.000 0.461 141 I N 7.432 128.080 120.570 0.129 0.000 2.325 141 I HA 0.291 4.462 4.170 0.000 0.000 0.291 141 I C 0.107 176.373 176.117 0.248 0.000 1.019 141 I CA 0.369 61.781 61.300 0.187 0.000 1.302 141 I CB 0.690 38.782 38.000 0.153 0.000 1.401 141 I HN 0.432 nan 8.210 nan 0.000 0.485 142 M N 5.450 125.212 119.600 0.270 0.000 2.528 142 M HA 0.773 5.253 4.480 0.000 0.000 0.321 142 M C -0.544 175.867 176.300 0.186 0.000 1.153 142 M CA -0.689 54.757 55.300 0.244 0.000 0.951 142 M CB 2.172 34.924 32.600 0.253 0.000 1.705 142 M HN 0.596 nan 8.290 nan 0.000 0.451 143 A N 2.757 125.526 122.820 -0.085 0.000 2.343 143 A HA 0.793 5.113 4.320 0.000 0.000 0.316 143 A C -1.586 175.656 177.584 -0.570 0.000 1.104 143 A CA -0.630 51.057 52.037 -0.583 0.000 0.768 143 A CB 1.161 19.538 19.000 -1.038 0.000 1.213 143 A HN 0.781 nan 8.150 nan 0.000 0.456 144 L N 4.563 125.223 121.223 -0.938 0.000 2.280 144 L HA 0.614 4.954 4.340 0.000 0.000 0.287 144 L C -2.541 173.973 176.870 -0.593 0.000 1.023 144 L CA -1.845 52.408 54.840 -0.978 0.000 0.819 144 L CB 1.395 42.444 42.059 -1.682 0.000 1.212 144 L HN 0.350 nan 8.230 nan 0.000 0.420 145 P HA 0.295 nan 4.420 nan 0.000 0.271 145 P C -1.023 176.142 177.300 -0.224 0.000 1.216 145 P CA 0.224 63.161 63.100 -0.271 0.000 0.776 145 P CB 0.648 32.232 31.700 -0.194 0.000 0.881 146 I N 1.331 121.801 120.570 -0.168 0.000 2.439 146 I HA 0.181 4.351 4.170 0.000 0.000 0.283 146 I C 0.239 176.307 176.117 -0.082 0.000 1.023 146 I CA -0.515 60.712 61.300 -0.122 0.000 1.100 146 I CB 1.499 39.434 38.000 -0.107 0.000 1.238 146 I HN 0.164 nan 8.210 nan 0.000 0.445 147 S N 6.394 122.053 115.700 -0.069 0.000 2.572 147 S HA 0.352 4.822 4.470 0.000 0.000 0.279 147 S C 0.203 174.779 174.600 -0.040 0.000 1.341 147 S CA -0.317 57.851 58.200 -0.053 0.000 1.043 147 S CB 0.527 63.698 63.200 -0.047 0.000 0.887 147 S HN 0.446 nan 8.310 nan 0.000 0.516 148 M N 3.291 122.865 119.600 -0.042 0.000 2.228 148 M HA 0.189 4.669 4.480 0.000 0.000 0.351 148 M C 0.327 176.594 176.300 -0.056 0.000 1.233 148 M CA 0.497 55.769 55.300 -0.046 0.000 1.129 148 M CB 0.427 32.990 32.600 -0.062 0.000 1.604 148 M HN 0.438 nan 8.290 nan 0.000 0.457 149 K N 2.444 122.813 120.400 -0.052 0.000 2.185 149 K HA 0.595 4.915 4.320 0.000 0.000 0.240 149 K C -0.820 175.663 176.600 -0.195 0.000 0.983 149 K CA -0.902 55.353 56.287 -0.053 0.000 0.873 149 K CB 1.699 34.225 32.500 0.043 0.000 1.118 149 K HN 0.580 nan 8.250 nan 0.000 0.441 150 L N 1.757 122.903 121.223 -0.130 0.000 2.452 150 L HA 0.169 4.509 4.340 0.000 0.000 0.267 150 L C 0.190 177.016 176.870 -0.073 0.000 1.188 150 L CA 0.226 54.963 54.840 -0.172 0.000 0.821 150 L CB 0.389 42.408 42.059 -0.067 0.000 1.102 150 L HN 0.626 nan 8.230 nan 0.000 0.470 151 H N 0.000 119.063 119.070 -0.012 0.000 2.539 151 H HA 0.000 4.556 4.556 0.000 0.000 0.296 151 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 151 H CB 0.000 29.756 29.762 -0.011 0.000 1.292 151 H HN 0.000 nan 8.280 nan 0.000 0.496