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 3hx8_1_B DATA FIRST_RESID 24 DATA SEQUENCE SAKEAIEAAN ADFVKAYNSK DAAGVASKYX DDAAAFPPDX ARVDGRQNIQ DATA SEQUENCE KLWQGAXDXG ISELKLTTLD VQESGDFAFE SGSFSLKAPG KDSKLVDAAG DATA SEQUENCE KYVVVWRKGQ DGGWKLYRDI WNSDPAK 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.566 174.600 -0.056 0.000 1.055 24 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 24 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 25 A N 1.565 124.341 122.820 -0.073 0.000 1.972 25 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 25 A C 1.969 179.354 177.584 -0.331 0.000 1.169 25 A CA 1.920 53.842 52.037 -0.191 0.000 0.635 25 A CB -0.816 18.051 19.000 -0.221 0.000 0.810 25 A HN 0.899 nan 8.150 nan 0.000 0.446 26 K N -0.437 119.827 120.400 -0.226 0.000 2.026 26 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 26 K C 2.213 178.699 176.600 -0.191 0.000 1.048 26 K CA 1.913 58.074 56.287 -0.209 0.000 0.929 26 K CB -0.284 32.142 32.500 -0.124 0.000 0.713 26 K HN 0.491 nan 8.250 nan 0.000 0.439 27 E N 0.478 120.597 120.200 -0.134 0.000 2.110 27 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 27 E C 1.865 178.388 176.600 -0.127 0.000 0.988 27 E CA 1.412 57.750 56.400 -0.104 0.000 0.804 27 E CB -0.881 28.783 29.700 -0.060 0.000 0.745 27 E HN 0.583 nan 8.360 nan 0.000 0.458 28 A N 0.359 123.090 122.820 -0.148 0.000 1.908 28 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 28 A C 2.509 179.905 177.584 -0.313 0.000 1.181 28 A CA 1.590 53.542 52.037 -0.142 0.000 0.627 28 A CB -0.389 18.586 19.000 -0.042 0.000 0.818 28 A HN 0.508 nan 8.150 nan 0.000 0.445 29 I N -0.656 119.586 120.570 -0.546 0.000 2.252 29 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 29 I C 2.478 178.354 176.117 -0.402 0.000 1.102 29 I CA 1.432 62.254 61.300 -0.797 0.000 1.385 29 I CB -0.309 37.111 38.000 -0.968 0.000 1.064 29 I HN 0.417 nan 8.210 nan 0.000 0.414 30 E N 0.715 120.772 120.200 -0.240 0.000 2.118 30 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 30 E C 2.308 178.863 176.600 -0.074 0.000 0.992 30 E CA 1.286 57.618 56.400 -0.112 0.000 0.804 30 E CB -0.175 29.479 29.700 -0.078 0.000 0.741 30 E HN 0.530 nan 8.360 nan 0.000 0.458 31 A N 1.332 124.101 122.820 -0.085 0.000 1.898 31 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 31 A C 2.377 179.956 177.584 -0.008 0.000 1.181 31 A CA 1.611 53.627 52.037 -0.036 0.000 0.620 31 A CB -0.599 18.384 19.000 -0.029 0.000 0.819 31 A HN 0.298 nan 8.150 nan 0.000 0.442 32 A N 0.111 122.905 122.820 -0.043 0.000 1.933 32 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 32 A C 1.913 179.588 177.584 0.152 0.000 1.175 32 A CA 1.780 53.854 52.037 0.062 0.000 0.628 32 A CB -0.581 18.426 19.000 0.013 0.000 0.814 32 A HN 0.523 nan 8.150 nan 0.000 0.444 33 N N 0.413 119.161 118.700 0.080 0.000 2.188 33 N HA -0.059 4.681 4.740 -0.000 0.000 0.184 33 N C 1.851 177.420 175.510 0.098 0.000 1.018 33 N CA 1.396 54.496 53.050 0.083 0.000 0.858 33 N CB -0.533 37.968 38.487 0.023 0.000 0.989 33 N HN 0.457 nan 8.380 nan 0.000 0.426 34 A N 1.161 124.020 122.820 0.065 0.000 1.902 34 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 34 A C 1.753 179.384 177.584 0.080 0.000 1.181 34 A CA 1.654 53.728 52.037 0.061 0.000 0.623 34 A CB -0.413 18.608 19.000 0.034 0.000 0.818 34 A HN 0.125 nan 8.150 nan 0.000 0.443 35 D N -1.286 119.168 120.400 0.089 0.000 2.144 35 D HA -0.099 4.540 4.640 -0.000 0.000 0.200 35 D C 1.571 177.927 176.300 0.093 0.000 0.978 35 D CA 0.962 55.008 54.000 0.078 0.000 0.833 35 D CB -0.418 40.427 40.800 0.075 0.000 0.961 35 D HN 0.452 nan 8.370 nan 0.000 0.470 36 F N 1.376 121.307 119.950 -0.032 0.000 2.075 36 F HA -0.213 4.313 4.527 -0.000 0.000 0.297 36 F C 2.241 177.982 175.800 -0.097 0.000 1.113 36 F CA 1.074 59.017 58.000 -0.096 0.000 1.218 36 F CB -0.345 38.576 39.000 -0.131 0.000 0.984 36 F HN -0.216 nan 8.300 nan 0.000 0.472 37 V N 0.798 120.873 119.914 0.269 0.000 2.343 37 V HA -0.316 3.803 4.120 -0.000 0.000 0.247 37 V C 2.455 178.609 176.094 0.100 0.000 1.051 37 V CA 2.256 64.665 62.300 0.182 0.000 1.036 37 V CB -0.778 31.121 31.823 0.127 0.000 0.654 37 V HN 0.353 nan 8.190 nan 0.000 0.451 38 K N 0.505 120.940 120.400 0.058 0.000 2.057 38 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 38 K C 2.150 178.735 176.600 -0.025 0.000 1.049 38 K CA 1.684 57.983 56.287 0.020 0.000 0.931 38 K CB -0.347 32.161 32.500 0.014 0.000 0.714 38 K HN 0.402 nan 8.250 nan 0.000 0.440 39 A N 0.290 123.070 122.820 -0.066 0.000 1.898 39 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 39 A C 2.086 179.557 177.584 -0.188 0.000 1.181 39 A CA 1.366 53.320 52.037 -0.138 0.000 0.620 39 A CB -0.934 17.948 19.000 -0.196 0.000 0.819 39 A HN 0.585 nan 8.150 nan 0.000 0.442 40 Y N 1.402 121.547 120.300 -0.258 0.000 2.145 40 Y HA -0.216 4.333 4.550 -0.001 0.000 0.286 40 Y C 2.080 177.923 175.900 -0.095 0.000 1.145 40 Y CA 2.240 60.202 58.100 -0.229 0.000 1.148 40 Y CB -0.176 38.128 38.460 -0.260 0.000 0.981 40 Y HN 0.321 nan 8.280 nan 0.000 0.507 41 N N -0.305 118.393 118.700 -0.003 0.000 2.459 41 N HA -0.115 4.625 4.740 -0.000 0.000 0.181 41 N C 1.747 177.202 175.510 -0.091 0.000 1.046 41 N CA 1.236 54.283 53.050 -0.004 0.000 0.904 41 N CB -0.454 38.085 38.487 0.087 0.000 0.964 41 N HN 0.481 nan 8.380 nan 0.000 0.444 42 S N 0.438 116.067 115.700 -0.117 0.000 2.603 42 S HA 0.060 4.530 4.470 -0.000 0.000 0.220 42 S C 0.297 174.807 174.600 -0.149 0.000 0.967 42 S CA -0.132 58.004 58.200 -0.106 0.000 0.920 42 S CB -0.008 63.143 63.200 -0.082 0.000 0.773 42 S HN 0.021 nan 8.310 nan 0.000 0.529 43 K N 1.014 121.263 120.400 -0.252 0.000 3.162 43 K HA -0.162 4.158 4.320 -0.000 0.000 0.268 43 K C -0.871 175.611 176.600 -0.197 0.000 1.062 43 K CA 1.008 57.132 56.287 -0.272 0.000 0.769 43 K CB -2.370 30.022 32.500 -0.179 0.000 1.274 43 K HN 0.650 nan 8.250 nan 0.000 0.478 44 D N -0.212 120.062 120.400 -0.210 0.000 2.460 44 D HA 0.499 5.139 4.640 -0.000 0.000 0.268 44 D C 1.048 177.259 176.300 -0.149 0.000 1.153 44 D CA 0.277 54.189 54.000 -0.146 0.000 0.929 44 D CB 0.787 41.512 40.800 -0.125 0.000 1.015 44 D HN 0.197 nan 8.370 nan 0.000 0.502 45 A N 2.858 125.616 122.820 -0.103 0.000 1.898 45 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 45 A C 2.177 179.735 177.584 -0.044 0.000 1.181 45 A CA 1.612 53.622 52.037 -0.045 0.000 0.620 45 A CB -0.519 18.495 19.000 0.023 0.000 0.819 45 A HN 0.555 nan 8.150 nan 0.000 0.442 46 A N -0.333 122.463 122.820 -0.040 0.000 1.908 46 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 46 A C 2.433 179.989 177.584 -0.047 0.000 1.181 46 A CA 2.065 54.084 52.037 -0.029 0.000 0.627 46 A CB -1.470 17.516 19.000 -0.022 0.000 0.818 46 A HN 0.761 nan 8.150 nan 0.000 0.445 47 G N -0.566 108.187 108.800 -0.078 0.000 2.440 47 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 47 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 47 G C 1.525 176.333 174.900 -0.153 0.000 1.154 47 G CA 1.339 46.382 45.100 -0.095 0.000 0.767 47 G HN 0.340 nan 8.290 nan 0.000 0.552 48 V N 1.589 121.344 119.914 -0.264 0.000 2.295 48 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 48 V C 3.343 179.312 176.094 -0.208 0.000 1.049 48 V CA 2.066 64.055 62.300 -0.517 0.000 1.024 48 V CB -0.964 30.366 31.823 -0.821 0.000 0.648 48 V HN 0.475 nan 8.190 nan 0.000 0.447 49 A N 0.701 123.488 122.820 -0.054 0.000 1.972 49 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 49 A C 2.494 180.180 177.584 0.171 0.000 1.169 49 A CA 2.101 54.192 52.037 0.091 0.000 0.635 49 A CB -0.757 18.261 19.000 0.030 0.000 0.810 49 A HN 0.714 nan 8.150 nan 0.000 0.446 50 S N -0.537 115.212 115.700 0.082 0.000 2.469 50 S HA -0.101 4.369 4.470 -0.000 0.000 0.238 50 S C 1.402 176.082 174.600 0.132 0.000 0.998 50 S CA 1.236 59.490 58.200 0.091 0.000 0.957 50 S CB -0.180 63.044 63.200 0.039 0.000 0.764 50 S HN 0.433 nan 8.310 nan 0.000 0.514 51 K N 0.229 120.721 120.400 0.153 0.000 2.459 51 K HA 0.276 4.596 4.320 -0.000 0.000 0.193 51 K C -0.190 176.480 176.600 0.117 0.000 1.030 51 K CA 0.179 56.553 56.287 0.145 0.000 1.026 51 K CB -0.374 32.206 32.500 0.133 0.000 0.809 51 K HN 0.532 nan 8.250 nan 0.000 0.504 55 D N 1.692 122.198 120.400 0.177 0.000 2.427 55 D HA 0.464 5.103 4.640 -0.000 0.000 0.224 55 D C 0.700 177.084 176.300 0.140 0.000 1.157 55 D CA -0.106 53.993 54.000 0.165 0.000 0.828 55 D CB 0.208 41.138 40.800 0.216 0.000 0.974 55 D HN 0.434 nan 8.370 nan 0.000 0.498 56 A N 0.284 123.197 122.820 0.156 0.000 2.366 56 A HA 0.604 4.924 4.320 -0.000 0.000 0.250 56 A C 0.281 177.845 177.584 -0.034 0.000 1.099 56 A CA 0.064 52.149 52.037 0.079 0.000 0.794 56 A CB 0.332 19.535 19.000 0.338 0.000 1.056 56 A HN 0.495 nan 8.150 nan 0.000 0.499 57 A N -0.667 122.124 122.820 -0.049 0.000 2.449 57 A HA 0.774 5.094 4.320 -0.000 0.000 0.302 57 A C -0.231 177.350 177.584 -0.005 0.000 1.048 57 A CA 0.067 52.026 52.037 -0.130 0.000 0.708 57 A CB 1.303 20.142 19.000 -0.267 0.000 1.274 57 A HN 2.294 nan 8.150 nan 0.000 0.410 58 A N 0.583 123.317 122.820 -0.143 0.000 2.355 58 A HA 0.852 5.172 4.320 -0.000 0.000 0.324 58 A C -1.368 176.027 177.584 -0.315 0.000 1.117 58 A CA -0.404 51.668 52.037 0.058 0.000 0.785 58 A CB 0.568 19.674 19.000 0.176 0.000 1.254 58 A HN 0.883 nan 8.150 nan 0.000 0.453 59 F N 1.914 121.769 119.950 -0.159 0.000 2.550 59 F HA 0.362 4.889 4.527 -0.000 0.000 0.348 59 F C -2.478 172.915 175.800 -0.677 0.000 1.219 59 F CA -2.122 55.697 58.000 -0.301 0.000 1.203 59 F CB 1.476 40.352 39.000 -0.207 0.000 1.436 59 F HN 0.237 nan 8.300 nan 0.000 0.541 60 P HA 0.298 nan 4.420 nan 0.000 0.284 60 P C -2.524 174.469 177.300 -0.512 0.000 1.253 60 P CA -1.670 60.910 63.100 -0.866 0.000 0.800 60 P CB 0.320 31.805 31.700 -0.358 0.000 0.961 61 P HA 0.038 nan 4.420 nan 0.000 0.265 61 P C -0.243 176.978 177.300 -0.133 0.000 1.193 61 P CA 0.822 63.778 63.100 -0.241 0.000 0.765 61 P CB 0.073 31.683 31.700 -0.150 0.000 0.823 65 R N 0.389 120.753 120.500 -0.227 0.000 2.619 65 R HA 0.274 4.614 4.340 -0.000 0.000 0.268 65 R C -0.840 175.266 176.300 -0.323 0.000 0.990 65 R CA 0.588 56.448 56.100 -0.400 0.000 1.092 65 R CB 0.098 30.107 30.300 -0.484 0.000 0.935 65 R HN 0.538 nan 8.270 nan 0.000 0.415 66 V N 5.014 124.714 119.914 -0.357 0.000 2.409 66 V HA 0.218 4.337 4.120 -0.000 0.000 0.291 66 V C -0.397 175.553 176.094 -0.241 0.000 1.020 66 V CA -0.567 61.587 62.300 -0.244 0.000 0.848 66 V CB 1.709 33.410 31.823 -0.204 0.000 0.990 66 V HN 0.776 nan 8.190 nan 0.000 0.430 67 D N 3.680 123.974 120.400 -0.177 0.000 2.278 67 D HA 0.629 5.268 4.640 -0.000 0.000 0.245 67 D C 0.377 176.622 176.300 -0.092 0.000 1.052 67 D CA 0.579 54.495 54.000 -0.139 0.000 0.834 67 D CB 2.162 42.893 40.800 -0.114 0.000 1.194 67 D HN 0.953 nan 8.370 nan 0.000 0.481 68 G N 1.695 110.455 108.800 -0.067 0.000 2.705 68 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.686 68 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.686 68 G C 0.684 175.557 174.900 -0.046 0.000 1.285 68 G CA -0.204 44.878 45.100 -0.030 0.000 0.800 68 G HN 0.568 nan 8.290 nan 0.000 0.611 69 R N 0.544 121.039 120.500 -0.008 0.000 2.091 69 R HA -0.162 4.177 4.340 -0.000 0.000 0.238 69 R C 2.549 178.831 176.300 -0.030 0.000 1.136 69 R CA 2.438 58.529 56.100 -0.015 0.000 0.959 69 R CB -0.262 30.065 30.300 0.045 0.000 0.856 69 R HN 0.586 nan 8.270 nan 0.000 0.437 70 Q N 0.732 120.522 119.800 -0.017 0.000 2.084 70 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 70 Q C 1.548 177.529 176.000 -0.032 0.000 0.978 70 Q CA 1.967 57.760 55.803 -0.017 0.000 0.844 70 Q CB -0.154 28.577 28.738 -0.011 0.000 0.898 70 Q HN 0.365 nan 8.270 nan 0.000 0.426 71 N N -0.284 118.386 118.700 -0.049 0.000 2.244 71 N HA -0.072 4.667 4.740 -0.000 0.000 0.183 71 N C 1.690 177.148 175.510 -0.086 0.000 1.016 71 N CA 1.127 54.138 53.050 -0.066 0.000 0.866 71 N CB -0.126 38.314 38.487 -0.078 0.000 0.980 71 N HN 0.352 nan 8.380 nan 0.000 0.430 72 I N 1.177 121.681 120.570 -0.111 0.000 2.315 72 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 72 I C 2.604 178.723 176.117 0.004 0.000 1.117 72 I CA 0.891 62.105 61.300 -0.144 0.000 1.404 72 I CB -0.193 37.600 38.000 -0.346 0.000 1.071 72 I HN 0.194 nan 8.210 nan 0.000 0.419 73 Q N 1.457 121.265 119.800 0.015 0.000 2.096 73 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 73 Q C 2.121 178.161 176.000 0.066 0.000 0.982 73 Q CA 1.729 57.575 55.803 0.071 0.000 0.850 73 Q CB 0.080 28.834 28.738 0.026 0.000 0.901 73 Q HN 0.435 nan 8.270 nan 0.000 0.422 74 K N 0.067 120.472 120.400 0.008 0.000 2.097 74 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 74 K C 2.138 178.723 176.600 -0.026 0.000 1.050 74 K CA 0.987 57.270 56.287 -0.007 0.000 0.938 74 K CB -0.185 32.299 32.500 -0.028 0.000 0.718 74 K HN 0.184 nan 8.250 nan 0.000 0.442 75 L N 0.108 121.281 121.223 -0.082 0.000 2.012 75 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 75 L C 1.736 178.481 176.870 -0.208 0.000 1.073 75 L CA 1.805 56.527 54.840 -0.197 0.000 0.748 75 L CB -0.482 41.378 42.059 -0.332 0.000 0.891 75 L HN 0.227 nan 8.230 nan 0.000 0.431 76 W N -0.719 120.592 121.300 0.018 0.000 2.436 76 W HA -0.114 4.546 4.660 -0.000 0.000 0.284 76 W C 2.732 179.295 176.519 0.074 0.000 1.225 76 W CA 0.807 58.196 57.345 0.073 0.000 1.271 76 W CB -0.264 29.230 29.460 0.056 0.000 1.114 76 W HN 0.234 nan 8.180 nan 0.000 0.559 77 Q N 0.592 120.513 119.800 0.202 0.000 2.124 77 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 77 Q C 2.309 178.356 176.000 0.079 0.000 0.977 77 Q CA 2.252 58.116 55.803 0.102 0.000 0.850 77 Q CB -0.942 27.825 28.738 0.049 0.000 0.901 77 Q HN 0.203 nan 8.270 nan 0.000 0.429 78 G N 0.118 108.949 108.800 0.051 0.000 2.422 78 G HA2 -0.038 3.921 3.960 -0.000 0.000 0.218 78 G HA3 -0.038 3.921 3.960 -0.000 0.000 0.218 78 G C 0.666 175.599 174.900 0.056 0.000 1.146 78 G CA 0.615 45.731 45.100 0.027 0.000 0.769 78 G HN 0.604 nan 8.290 nan 0.000 0.547 84 I N 3.282 123.951 120.570 0.165 0.000 2.517 84 I HA 0.375 4.545 4.170 -0.000 0.000 0.285 84 I C 0.816 177.121 176.117 0.315 0.000 1.106 84 I CA 0.433 61.856 61.300 0.205 0.000 1.402 84 I CB 1.051 39.162 38.000 0.184 0.000 1.399 84 I HN 0.294 nan 8.210 nan 0.000 0.535 85 S N 3.648 119.494 115.700 0.244 0.000 2.685 85 S HA 0.453 4.923 4.470 -0.000 0.000 0.282 85 S C -0.175 174.548 174.600 0.204 0.000 1.159 85 S CA -0.821 57.536 58.200 0.261 0.000 0.833 85 S CB 1.757 65.047 63.200 0.150 0.000 1.151 85 S HN 0.746 nan 8.310 nan 0.000 0.485 86 E N -0.596 119.716 120.200 0.187 0.000 2.320 86 E HA -0.218 4.132 4.350 -0.000 0.000 0.234 86 E C -0.756 175.922 176.600 0.131 0.000 1.183 86 E CA 0.145 56.627 56.400 0.137 0.000 0.713 86 E CB -1.445 28.316 29.700 0.102 0.000 1.226 86 E HN 0.660 nan 8.360 nan 0.000 0.382 87 L N 1.301 122.611 121.223 0.144 0.000 2.453 87 L HA 0.270 4.610 4.340 -0.000 0.000 0.272 87 L C -0.176 176.745 176.870 0.085 0.000 1.182 87 L CA 0.929 55.805 54.840 0.060 0.000 0.858 87 L CB 0.620 42.629 42.059 -0.085 0.000 1.120 87 L HN 0.146 nan 8.230 nan 0.000 0.474 88 K N 6.149 126.607 120.400 0.097 0.000 2.482 88 K HA 0.582 4.901 4.320 -0.000 0.000 0.251 88 K C -1.566 175.111 176.600 0.129 0.000 0.936 88 K CA -0.646 55.700 56.287 0.099 0.000 0.791 88 K CB 1.928 34.484 32.500 0.095 0.000 1.213 88 K HN 0.512 nan 8.250 nan 0.000 0.428 89 L N 1.757 123.044 121.223 0.106 0.000 2.362 89 L HA 0.510 4.849 4.340 -0.000 0.000 0.275 89 L C -0.533 176.427 176.870 0.151 0.000 0.998 89 L CA -0.771 54.162 54.840 0.156 0.000 0.820 89 L CB 2.264 44.347 42.059 0.041 0.000 1.270 89 L HN 0.560 nan 8.230 nan 0.000 0.415 90 T N 0.503 115.171 114.554 0.189 0.000 2.815 90 T HA 0.259 4.608 4.350 -0.000 0.000 0.289 90 T C -0.076 174.683 174.700 0.099 0.000 1.000 90 T CA -0.451 61.711 62.100 0.104 0.000 0.958 90 T CB 1.386 70.286 68.868 0.053 0.000 0.944 90 T HN 0.435 nan 8.240 nan 0.000 0.442 91 T N 4.513 119.118 114.554 0.084 0.000 2.834 91 T HA 0.222 4.572 4.350 -0.000 0.000 0.298 91 T C 1.418 176.109 174.700 -0.015 0.000 0.966 91 T CA -0.219 61.912 62.100 0.051 0.000 1.141 91 T CB 0.359 69.246 68.868 0.033 0.000 0.905 91 T HN 0.414 nan 8.240 nan 0.000 0.535 92 L N 2.155 123.344 121.223 -0.056 0.000 2.286 92 L HA 0.257 4.596 4.340 -0.000 0.000 0.203 92 L C 0.394 177.239 176.870 -0.042 0.000 1.068 92 L CA 0.348 55.154 54.840 -0.057 0.000 0.811 92 L CB 0.103 42.112 42.059 -0.083 0.000 0.989 92 L HN 0.717 nan 8.230 nan 0.000 0.467 93 D N -2.292 118.087 120.400 -0.036 0.000 2.654 93 D HA 0.516 5.156 4.640 -0.000 0.000 0.231 93 D C -1.007 175.289 176.300 -0.006 0.000 1.239 93 D CA -0.492 53.496 54.000 -0.021 0.000 0.790 93 D CB 2.324 43.116 40.800 -0.014 0.000 1.480 93 D HN -0.302 nan 8.370 nan 0.000 0.442 94 V N 0.371 120.275 119.914 -0.017 0.000 2.760 94 V HA 0.562 4.682 4.120 -0.000 0.000 0.309 94 V C -1.242 174.853 176.094 0.001 0.000 1.077 94 V CA -0.716 61.567 62.300 -0.028 0.000 0.910 94 V CB 1.758 33.498 31.823 -0.138 0.000 1.008 94 V HN 0.539 nan 8.190 nan 0.000 0.424 95 Q N 2.164 122.005 119.800 0.069 0.000 2.325 95 Q HA 0.528 4.867 4.340 -0.000 0.000 0.270 95 Q C -0.635 175.426 176.000 0.103 0.000 1.020 95 Q CA -0.260 55.612 55.803 0.116 0.000 0.785 95 Q CB 2.377 31.240 28.738 0.209 0.000 1.259 95 Q HN 0.756 nan 8.270 nan 0.000 0.452 96 E N 1.113 121.342 120.200 0.047 0.000 2.249 96 E HA 0.525 4.874 4.350 -0.000 0.000 0.280 96 E C -0.937 175.750 176.600 0.144 0.000 1.016 96 E CA -0.319 56.103 56.400 0.035 0.000 0.830 96 E CB 0.840 30.555 29.700 0.026 0.000 1.081 96 E HN 0.412 nan 8.360 nan 0.000 0.395 97 S N 3.344 119.154 115.700 0.183 0.000 2.381 97 S HA 0.478 4.948 4.470 -0.000 0.000 0.193 97 S C 0.210 174.955 174.600 0.241 0.000 1.287 97 S CA 0.241 58.589 58.200 0.246 0.000 1.199 97 S CB 0.068 63.509 63.200 0.400 0.000 1.214 97 S HN 0.997 nan 8.310 nan 0.000 0.444 98 G N 4.329 113.232 108.800 0.172 0.000 2.596 98 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.304 98 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.304 98 G C 0.253 175.183 174.900 0.051 0.000 1.189 98 G CA 0.707 45.872 45.100 0.108 0.000 0.986 98 G HN 0.608 nan 8.290 nan 0.000 0.548 99 D N 1.021 121.365 120.400 -0.093 0.000 2.349 99 D HA 0.306 4.946 4.640 -0.000 0.000 0.224 99 D C 0.590 176.576 176.300 -0.522 0.000 1.029 99 D CA 0.610 54.377 54.000 -0.389 0.000 0.879 99 D CB 0.005 40.460 40.800 -0.575 0.000 0.906 99 D HN 0.202 nan 8.370 nan 0.000 0.528 100 F N 0.187 120.231 119.950 0.157 0.000 2.556 100 F HA 0.639 5.166 4.527 -0.001 0.000 0.327 100 F C 0.202 175.947 175.800 -0.092 0.000 1.059 100 F CA -1.199 56.834 58.000 0.055 0.000 0.953 100 F CB 1.735 40.626 39.000 -0.182 0.000 1.227 100 F HN -0.311 nan 8.300 nan 0.000 0.478 101 A N 1.453 124.158 122.820 -0.193 0.000 2.486 101 A HA 0.815 5.134 4.320 -0.000 0.000 0.300 101 A C -1.952 175.321 177.584 -0.519 0.000 1.048 101 A CA -0.533 51.204 52.037 -0.500 0.000 0.696 101 A CB 0.762 19.237 19.000 -0.875 0.000 1.278 101 A HN 0.516 nan 8.150 nan 0.000 0.405 102 F N 1.045 121.070 119.950 0.125 0.000 2.426 102 F HA 0.545 5.071 4.527 -0.001 0.000 0.348 102 F C 0.504 176.379 175.800 0.126 0.000 1.124 102 F CA -0.327 57.766 58.000 0.155 0.000 1.008 102 F CB 1.850 40.909 39.000 0.098 0.000 1.139 102 F HN 0.669 nan 8.300 nan 0.000 0.452 103 E N 2.195 122.608 120.200 0.355 0.000 2.187 103 E HA 0.573 4.923 4.350 -0.000 0.000 0.268 103 E C -1.110 175.628 176.600 0.229 0.000 0.896 103 E CA -0.545 56.024 56.400 0.280 0.000 0.766 103 E CB 1.568 31.544 29.700 0.459 0.000 1.142 103 E HN 0.650 nan 8.360 nan 0.000 0.408 104 S N 2.317 118.060 115.700 0.072 0.000 2.532 104 S HA 0.937 5.407 4.470 -0.000 0.000 0.301 104 S C -0.077 174.325 174.600 -0.329 0.000 1.083 104 S CA -0.288 57.848 58.200 -0.106 0.000 1.025 104 S CB 1.971 65.126 63.200 -0.075 0.000 1.056 104 S HN 0.637 nan 8.310 nan 0.000 0.494 105 G N 0.655 108.948 108.800 -0.845 0.000 2.606 105 G HA2 0.646 4.605 3.960 -0.000 0.000 0.300 105 G HA3 0.646 4.605 3.960 -0.000 0.000 0.300 105 G C -1.084 173.349 174.900 -0.779 0.000 1.360 105 G CA -0.326 44.263 45.100 -0.852 0.000 0.783 105 G HN 1.456 nan 8.290 nan 0.000 0.484 106 S N -1.141 114.402 115.700 -0.262 0.000 2.607 106 S HA 0.882 5.352 4.470 -0.000 0.000 0.303 106 S C -0.788 173.974 174.600 0.270 0.000 1.086 106 S CA -0.747 57.429 58.200 -0.040 0.000 0.995 106 S CB 1.752 64.907 63.200 -0.076 0.000 1.084 106 S HN 1.659 nan 8.310 nan 0.000 0.507 107 F N -0.478 119.577 119.950 0.174 0.000 2.603 107 F HA 0.909 5.436 4.527 -0.001 0.000 0.317 107 F C -0.538 175.305 175.800 0.071 0.000 1.066 107 F CA -0.824 57.254 58.000 0.130 0.000 0.941 107 F CB 1.493 40.553 39.000 0.101 0.000 1.291 107 F HN 0.838 nan 8.300 nan 0.000 0.472 108 S N 2.258 118.121 115.700 0.272 0.000 2.599 108 S HA 0.950 5.419 4.470 -0.000 0.000 0.287 108 S C -1.253 173.508 174.600 0.268 0.000 1.105 108 S CA -0.581 57.734 58.200 0.191 0.000 0.899 108 S CB 2.136 65.383 63.200 0.078 0.000 1.100 108 S HN 1.561 nan 8.310 nan 0.000 0.482 109 L N -1.870 119.483 121.223 0.218 0.000 2.892 109 L HA 0.757 5.097 4.340 -0.000 0.000 0.269 109 L C -1.567 175.382 176.870 0.132 0.000 1.058 109 L CA -0.996 53.943 54.840 0.165 0.000 0.923 109 L CB 0.952 43.100 42.059 0.149 0.000 1.518 109 L HN 0.744 nan 8.230 nan 0.000 0.402 110 K N 0.408 120.878 120.400 0.116 0.000 2.259 110 K HA 0.970 5.290 4.320 -0.000 0.000 0.249 110 K C -1.185 175.477 176.600 0.103 0.000 0.942 110 K CA -0.642 55.705 56.287 0.100 0.000 0.816 110 K CB 2.275 34.826 32.500 0.085 0.000 1.155 110 K HN 0.983 nan 8.250 nan 0.000 0.428 111 A N 2.553 125.427 122.820 0.090 0.000 2.549 111 A HA 0.571 4.891 4.320 -0.000 0.000 0.297 111 A C -2.805 174.820 177.584 0.067 0.000 1.061 111 A CA -1.676 50.412 52.037 0.085 0.000 0.690 111 A CB 1.147 20.202 19.000 0.090 0.000 1.287 111 A HN 0.417 nan 8.150 nan 0.000 0.402 112 P HA 0.271 nan 4.420 nan 0.000 0.268 112 P C 0.464 177.790 177.300 0.044 0.000 1.205 112 P CA 0.536 63.665 63.100 0.048 0.000 0.771 112 P CB 0.787 32.513 31.700 0.043 0.000 0.858 113 G N 1.125 109.948 108.800 0.038 0.000 2.547 113 G HA2 0.421 4.380 3.960 -0.000 0.000 0.291 113 G HA3 0.421 4.380 3.960 -0.000 0.000 0.291 113 G C 1.275 176.193 174.900 0.029 0.000 1.211 113 G CA 0.034 45.154 45.100 0.034 0.000 0.950 113 G HN 0.504 nan 8.290 nan 0.000 0.504 114 K N -1.152 119.264 120.400 0.026 0.000 2.059 114 K HA -0.132 4.188 4.320 -0.000 0.000 0.212 114 K C 2.206 178.818 176.600 0.020 0.000 1.050 114 K CA 2.554 58.854 56.287 0.022 0.000 0.927 114 K CB -1.815 30.696 32.500 0.019 0.000 0.714 114 K HN 0.912 nan 8.250 nan 0.000 0.447 115 D N -1.231 119.181 120.400 0.020 0.000 2.411 115 D HA 0.230 4.870 4.640 -0.000 0.000 0.226 115 D C 1.652 177.964 176.300 0.019 0.000 0.988 115 D CA 2.236 56.246 54.000 0.018 0.000 0.938 115 D CB -1.205 39.606 40.800 0.018 0.000 0.883 115 D HN 1.619 nan 8.370 nan 0.000 0.525 116 S N -2.981 112.732 115.700 0.022 0.000 2.829 116 S HA 0.035 4.505 4.470 -0.000 0.000 0.267 116 S C 1.238 175.854 174.600 0.026 0.000 1.293 116 S CA 2.366 60.580 58.200 0.023 0.000 1.375 116 S CB -2.540 60.672 63.200 0.020 0.000 1.700 116 S HN 1.866 nan 8.310 nan 0.000 0.668 117 K N 1.342 121.757 120.400 0.025 0.000 2.298 117 K HA 0.767 5.087 4.320 -0.000 0.000 0.280 117 K C 0.202 176.822 176.600 0.033 0.000 1.032 117 K CA 0.050 56.353 56.287 0.027 0.000 0.958 117 K CB 0.159 32.673 32.500 0.024 0.000 0.978 117 K HN 0.826 nan 8.250 nan 0.000 0.472 118 L N 2.576 123.821 121.223 0.036 0.000 2.462 118 L HA 0.189 4.529 4.340 -0.000 0.000 0.272 118 L C -0.199 176.697 176.870 0.043 0.000 1.166 118 L CA -0.610 54.256 54.840 0.043 0.000 0.880 118 L CB 0.911 42.998 42.059 0.046 0.000 1.142 118 L HN 0.456 nan 8.230 nan 0.000 0.473 119 V N 3.099 123.042 119.914 0.048 0.000 2.483 119 V HA 0.226 4.345 4.120 -0.000 0.000 0.295 119 V C 0.080 176.208 176.094 0.057 0.000 1.035 119 V CA -0.938 61.390 62.300 0.047 0.000 0.896 119 V CB 1.920 33.771 31.823 0.045 0.000 0.986 119 V HN 0.612 nan 8.190 nan 0.000 0.447 120 D N 2.932 123.363 120.400 0.051 0.000 2.372 120 D HA 0.536 5.176 4.640 -0.000 0.000 0.243 120 D C -0.003 176.334 176.300 0.061 0.000 1.121 120 D CA 0.407 54.441 54.000 0.056 0.000 0.898 120 D CB 1.842 42.666 40.800 0.040 0.000 1.202 120 D HN 0.765 nan 8.370 nan 0.000 0.428 121 A N 0.576 123.444 122.820 0.081 0.000 2.515 121 A HA 0.758 5.078 4.320 -0.000 0.000 0.298 121 A C -1.223 176.394 177.584 0.055 0.000 1.059 121 A CA -0.514 51.576 52.037 0.089 0.000 0.698 121 A CB 1.996 21.091 19.000 0.158 0.000 1.289 121 A HN 0.568 nan 8.150 nan 0.000 0.404 122 A N 0.082 122.864 122.820 -0.064 0.000 2.527 122 A HA 1.032 5.352 4.320 -0.000 0.000 0.293 122 A C 0.070 177.266 177.584 -0.647 0.000 1.117 122 A CA -0.086 51.750 52.037 -0.335 0.000 0.723 122 A CB 1.603 20.476 19.000 -0.212 0.000 1.313 122 A HN 2.527 nan 8.150 nan 0.000 0.411 123 G N -0.306 107.706 108.800 -1.313 0.000 2.500 123 G HA2 0.644 4.603 3.960 -0.000 0.000 0.299 123 G HA3 0.644 4.603 3.960 -0.000 0.000 0.299 123 G C -1.514 173.032 174.900 -0.591 0.000 1.242 123 G CA -0.090 44.466 45.100 -0.905 0.000 0.859 123 G HN 1.192 nan 8.290 nan 0.000 0.481 124 K N -1.404 119.000 120.400 0.007 0.000 2.536 124 K HA 0.753 5.073 4.320 -0.000 0.000 0.269 124 K C -1.695 175.164 176.600 0.432 0.000 0.965 124 K CA -1.002 55.365 56.287 0.134 0.000 0.860 124 K CB 2.511 35.010 32.500 -0.000 0.000 1.423 124 K HN 1.170 nan 8.250 nan 0.000 0.438 125 Y N -2.460 118.000 120.300 0.267 0.000 2.638 125 Y HA 0.708 5.258 4.550 -0.001 0.000 0.335 125 Y C -1.818 174.187 175.900 0.176 0.000 1.155 125 Y CA -1.296 56.974 58.100 0.283 0.000 1.046 125 Y CB 1.358 40.014 38.460 0.325 0.000 1.303 125 Y HN 0.262 nan 8.280 nan 0.000 0.460 126 V N 2.314 122.475 119.914 0.411 0.000 2.638 126 V HA 0.691 4.811 4.120 -0.000 0.000 0.306 126 V C -1.066 175.228 176.094 0.332 0.000 1.052 126 V CA -0.822 61.657 62.300 0.298 0.000 0.885 126 V CB 1.711 33.621 31.823 0.145 0.000 0.999 126 V HN 0.748 nan 8.190 nan 0.000 0.424 127 V N 4.831 124.938 119.914 0.323 0.000 2.588 127 V HA 0.454 4.573 4.120 -0.000 0.000 0.304 127 V C -0.296 175.899 176.094 0.168 0.000 1.042 127 V CA -0.740 61.630 62.300 0.118 0.000 0.877 127 V CB 2.219 33.937 31.823 -0.175 0.000 0.996 127 V HN 0.605 nan 8.190 nan 0.000 0.425 128 V N 4.067 124.075 119.914 0.156 0.000 2.408 128 V HA 0.306 4.426 4.120 -0.000 0.000 0.267 128 V C -0.510 175.704 176.094 0.201 0.000 1.047 128 V CA -0.416 62.043 62.300 0.265 0.000 0.937 128 V CB 0.560 32.609 31.823 0.376 0.000 0.999 128 V HN 0.848 nan 8.190 nan 0.000 0.472 129 W N 4.447 125.838 121.300 0.152 0.000 2.449 129 W HA 0.712 5.372 4.660 0.001 0.000 0.331 129 W C 0.421 177.163 176.519 0.371 0.000 1.119 129 W CA -0.516 56.958 57.345 0.216 0.000 1.240 129 W CB 1.018 30.486 29.460 0.013 0.000 1.251 129 W HN 0.377 nan 8.180 nan 0.000 0.576 130 R N 2.299 123.151 120.500 0.588 0.000 2.686 130 R HA 0.385 4.725 4.340 -0.000 0.000 0.286 130 R C -1.047 175.294 176.300 0.069 0.000 0.969 130 R CA -1.022 55.182 56.100 0.172 0.000 0.898 130 R CB 1.450 31.639 30.300 -0.185 0.000 1.183 130 R HN 0.484 nan 8.270 nan 0.000 0.456 131 K N 1.993 122.147 120.400 -0.410 0.000 2.248 131 K HA 0.329 4.649 4.320 -0.000 0.000 0.281 131 K C -0.147 176.192 176.600 -0.435 0.000 1.054 131 K CA -0.341 55.490 56.287 -0.760 0.000 0.903 131 K CB 1.347 33.074 32.500 -1.288 0.000 1.077 131 K HN 0.771 nan 8.250 nan 0.000 0.474 132 G N 2.020 110.644 108.800 -0.295 0.000 2.634 132 G HA2 -0.035 3.924 3.960 -0.000 0.000 0.255 132 G HA3 -0.035 3.924 3.960 -0.000 0.000 0.255 132 G C 0.347 175.129 174.900 -0.196 0.000 1.205 132 G CA -0.292 44.696 45.100 -0.187 0.000 0.884 132 G HN 0.804 nan 8.290 nan 0.000 0.549 133 Q N -0.428 119.292 119.800 -0.135 0.000 2.170 133 Q HA -0.145 4.194 4.340 -0.000 0.000 0.203 133 Q C 1.987 177.920 176.000 -0.111 0.000 0.976 133 Q CA 1.546 57.278 55.803 -0.117 0.000 0.858 133 Q CB -0.007 28.683 28.738 -0.080 0.000 0.907 133 Q HN 0.803 nan 8.270 nan 0.000 0.433 134 D N -1.232 119.111 120.400 -0.095 0.000 2.392 134 D HA -0.066 4.573 4.640 -0.000 0.000 0.228 134 D C 1.155 177.390 176.300 -0.108 0.000 1.003 134 D CA 1.122 55.073 54.000 -0.082 0.000 0.917 134 D CB -0.156 40.612 40.800 -0.054 0.000 0.890 134 D HN 0.352 nan 8.370 nan 0.000 0.532 135 G N -1.008 107.692 108.800 -0.167 0.000 2.195 135 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.246 135 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.246 135 G C 0.587 175.310 174.900 -0.296 0.000 0.984 135 G CA 0.102 45.064 45.100 -0.230 0.000 0.633 135 G HN 0.822 nan 8.290 nan 0.000 0.525 136 G N -0.492 108.185 108.800 -0.205 0.000 2.372 136 G HA2 0.462 4.422 3.960 -0.000 0.000 0.283 136 G HA3 0.462 4.422 3.960 -0.000 0.000 0.283 136 G C -0.027 174.791 174.900 -0.136 0.000 1.177 136 G CA -0.630 44.392 45.100 -0.129 0.000 0.842 136 G HN 0.314 nan 8.290 nan 0.000 0.503 137 W N 1.290 122.599 121.300 0.015 0.000 2.238 137 W HA 0.484 5.143 4.660 -0.001 0.000 0.321 137 W C 0.717 177.410 176.519 0.290 0.000 1.293 137 W CA -0.307 57.095 57.345 0.096 0.000 1.204 137 W CB 1.095 30.517 29.460 -0.065 0.000 1.167 137 W HN 0.137 nan 8.180 nan 0.000 0.553 138 K N 2.704 123.494 120.400 0.649 0.000 2.477 138 K HA 0.448 4.767 4.320 -0.000 0.000 0.255 138 K C -1.174 175.613 176.600 0.312 0.000 0.952 138 K CA -1.374 55.195 56.287 0.469 0.000 0.826 138 K CB 2.130 34.786 32.500 0.261 0.000 1.331 138 K HN 0.157 nan 8.250 nan 0.000 0.437 139 L N 2.014 123.118 121.223 -0.198 0.000 2.416 139 L HA 0.051 4.390 4.340 -0.000 0.000 0.272 139 L C 0.720 177.616 176.870 0.042 0.000 1.161 139 L CA 0.512 55.006 54.840 -0.577 0.000 0.845 139 L CB -0.048 41.352 42.059 -1.098 0.000 1.119 139 L HN 0.660 nan 8.230 nan 0.000 0.464 140 Y N 2.044 122.333 120.300 -0.020 0.000 2.701 140 Y HA 0.375 4.925 4.550 -0.000 0.000 0.275 140 Y C 0.202 176.238 175.900 0.226 0.000 1.133 140 Y CA 0.044 58.251 58.100 0.178 0.000 1.241 140 Y CB 0.747 39.366 38.460 0.266 0.000 1.389 140 Y HN 0.357 nan 8.280 nan 0.000 0.486 141 R N 1.531 122.120 120.500 0.148 0.000 2.538 141 R HA 0.307 4.647 4.340 -0.000 0.000 0.292 141 R C -1.965 174.461 176.300 0.209 0.000 1.008 141 R CA -0.527 55.687 56.100 0.190 0.000 0.896 141 R CB 1.431 31.816 30.300 0.143 0.000 1.187 141 R HN 0.149 nan 8.270 nan 0.000 0.440 142 D N 3.201 123.828 120.400 0.378 0.000 2.549 142 D HA 0.448 5.088 4.640 -0.000 0.000 0.251 142 D C -0.968 175.655 176.300 0.538 0.000 1.153 142 D CA -0.433 53.801 54.000 0.391 0.000 0.861 142 D CB 0.988 42.093 40.800 0.507 0.000 1.207 142 D HN 0.510 nan 8.370 nan 0.000 0.543 143 I N 4.139 124.950 120.570 0.402 0.000 2.647 143 I HA 0.767 4.937 4.170 -0.000 0.000 0.295 143 I C -1.756 174.617 176.117 0.427 0.000 1.078 143 I CA -0.735 60.716 61.300 0.252 0.000 1.048 143 I CB 1.112 39.063 38.000 -0.081 0.000 1.239 143 I HN 0.554 nan 8.210 nan 0.000 0.421 144 W N 6.471 127.872 121.300 0.169 0.000 3.025 144 W HA 0.716 5.376 4.660 -0.001 0.000 0.343 144 W C -2.004 174.637 176.519 0.202 0.000 1.246 144 W CA -0.627 56.861 57.345 0.239 0.000 1.178 144 W CB 0.509 30.127 29.460 0.263 0.000 1.463 144 W HN 0.640 nan 8.180 nan 0.000 0.578 145 N N -0.334 118.633 118.700 0.444 0.000 3.106 145 N HA 0.608 5.348 4.740 -0.000 0.000 0.253 145 N C -1.642 174.101 175.510 0.389 0.000 1.506 145 N CA -0.909 52.319 53.050 0.296 0.000 0.876 145 N CB 1.365 39.910 38.487 0.097 0.000 1.452 145 N HN 0.379 nan 8.380 nan 0.000 0.542 146 S N -0.571 115.277 115.700 0.246 0.000 2.610 146 S HA 0.480 4.950 4.470 -0.000 0.000 0.273 146 S C -1.070 173.555 174.600 0.042 0.000 1.274 146 S CA -0.486 57.811 58.200 0.161 0.000 1.023 146 S CB 0.318 63.612 63.200 0.155 0.000 0.962 146 S HN 0.507 nan 8.310 nan 0.000 0.523 147 D N 1.867 122.245 120.400 -0.037 0.000 2.299 147 D HA 0.529 5.168 4.640 -0.000 0.000 0.243 147 D C -2.196 174.085 176.300 -0.030 0.000 0.982 147 D CA -1.247 52.724 54.000 -0.048 0.000 0.924 147 D CB 0.542 41.283 40.800 -0.098 0.000 1.238 147 D HN 0.215 nan 8.370 nan 0.000 0.484 148 P HA 0.304 nan 4.420 nan 0.000 0.274 148 P C -0.864 176.422 177.300 -0.022 0.000 1.231 148 P CA -0.544 62.548 63.100 -0.013 0.000 0.790 148 P CB 0.433 32.128 31.700 -0.009 0.000 0.951 149 A N 2.685 125.497 122.820 -0.012 0.000 2.531 149 A HA 0.338 4.657 4.320 -0.000 0.000 0.236 149 A C 0.648 178.224 177.584 -0.014 0.000 1.062 149 A CA 0.364 52.393 52.037 -0.013 0.000 0.760 149 A CB -0.373 18.626 19.000 -0.002 0.000 0.995 149 A HN 0.728 nan 8.150 nan 0.000 0.501 150 K N 0.000 120.390 120.400 -0.017 0.000 2.780 150 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 150 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 150 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 150 K HN 0.000 nan 8.250 nan 0.000 0.543