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 1m9d_1_B DATA FIRST_RESID 3 DATA SEQUENCE NPTVFFDIAV DGEPLGRVSF ELFADKVPKT AENFRALSTG EKGFGYKGSC DATA SEQUENCE FHRIIPGFMC QGGDFTRHNG TGGKSIYGEK FEDENFILKH TGPGILSMAN DATA SEQUENCE AGPNTNGSQF FICTAKTEWL DGKHVVFGKV KEGMNIVEAM ERFGSRNGKT DATA SEQUENCE SKKITIADCG QLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.539 175.510 0.048 0.000 1.280 3 N CA 0.000 53.091 53.050 0.068 0.000 0.885 3 N CB 0.000 38.551 38.487 0.107 0.000 1.341 4 P HA 0.273 nan 4.420 nan 0.000 0.269 4 P C -0.650 176.675 177.300 0.041 0.000 1.215 4 P CA 0.183 63.310 63.100 0.045 0.000 0.780 4 P CB 0.549 32.280 31.700 0.052 0.000 0.898 5 T N 0.617 115.207 114.554 0.060 0.000 2.886 5 T HA 0.534 4.884 4.350 0.000 0.000 0.292 5 T C -0.429 174.347 174.700 0.125 0.000 1.012 5 T CA -0.499 61.645 62.100 0.073 0.000 0.982 5 T CB 1.168 70.070 68.868 0.056 0.000 1.018 5 T HN 0.323 nan 8.240 nan 0.000 0.451 6 V N 0.918 120.932 119.914 0.166 0.000 3.126 6 V HA 0.995 5.115 4.120 0.000 0.000 0.314 6 V C -1.128 175.114 176.094 0.247 0.000 1.138 6 V CA -1.401 61.013 62.300 0.191 0.000 1.034 6 V CB 1.678 33.595 31.823 0.157 0.000 1.075 6 V HN 0.836 nan 8.190 nan 0.000 0.442 7 F N 0.111 120.145 119.950 0.139 0.000 2.561 7 F HA 0.941 5.468 4.527 0.000 0.000 0.321 7 F C -1.610 174.411 175.800 0.368 0.000 1.065 7 F CA -1.276 56.799 58.000 0.125 0.000 0.934 7 F CB 1.803 40.851 39.000 0.080 0.000 1.215 7 F HN 0.423 nan 8.300 nan 0.000 0.471 8 F N 1.141 121.242 119.950 0.251 0.000 2.520 8 F HA 0.405 4.932 4.527 -0.000 0.000 0.322 8 F C -0.628 175.340 175.800 0.280 0.000 1.103 8 F CA -1.601 56.521 58.000 0.203 0.000 0.926 8 F CB 1.725 40.905 39.000 0.299 0.000 1.154 8 F HN 0.458 nan 8.300 nan 0.000 0.453 9 D N 3.840 124.506 120.400 0.442 0.000 2.349 9 D HA 0.342 4.982 4.640 0.000 0.000 0.232 9 D C -0.006 176.421 176.300 0.211 0.000 1.071 9 D CA -0.084 54.095 54.000 0.297 0.000 0.832 9 D CB 1.693 42.651 40.800 0.263 0.000 1.086 9 D HN 0.080 nan 8.370 nan 0.000 0.504 10 I N 1.450 122.123 120.570 0.172 0.000 2.499 10 I HA 0.582 4.752 4.170 0.000 0.000 0.296 10 I C 0.569 176.731 176.117 0.076 0.000 0.992 10 I CA -0.865 60.511 61.300 0.125 0.000 1.297 10 I CB 1.130 39.183 38.000 0.088 0.000 1.410 10 I HN 0.279 nan 8.210 nan 0.000 0.507 11 A N 5.417 128.269 122.820 0.053 0.000 2.515 11 A HA 0.822 5.142 4.320 0.000 0.000 0.296 11 A C -1.240 176.327 177.584 -0.028 0.000 1.094 11 A CA -0.505 51.544 52.037 0.019 0.000 0.718 11 A CB 1.862 20.878 19.000 0.028 0.000 1.307 11 A HN 0.365 nan 8.150 nan 0.000 0.408 12 V N 1.825 121.692 119.914 -0.080 0.000 2.483 12 V HA 0.401 4.521 4.120 0.000 0.000 0.297 12 V C -0.659 175.348 176.094 -0.145 0.000 1.027 12 V CA -0.428 61.753 62.300 -0.199 0.000 0.855 12 V CB 1.236 32.854 31.823 -0.341 0.000 0.995 12 V HN 0.973 nan 8.190 nan 0.000 0.424 13 D N 4.182 124.505 120.400 -0.128 0.000 2.701 13 D HA -0.203 4.437 4.640 0.000 0.000 0.235 13 D C 1.419 177.691 176.300 -0.045 0.000 1.155 13 D CA 1.874 55.827 54.000 -0.079 0.000 0.649 13 D CB -1.007 39.739 40.800 -0.090 0.000 1.050 13 D HN 1.474 nan 8.370 nan 0.000 0.425 14 G N -0.690 108.092 108.800 -0.031 0.000 2.184 14 G HA2 -0.348 3.612 3.960 0.000 0.000 0.264 14 G HA3 -0.348 3.612 3.960 0.000 0.000 0.264 14 G C 0.089 174.986 174.900 -0.006 0.000 0.975 14 G CA 0.649 45.742 45.100 -0.011 0.000 0.642 14 G HN 0.502 nan 8.290 nan 0.000 0.536 15 E N 1.240 121.432 120.200 -0.013 0.000 2.191 15 E HA 0.401 4.751 4.350 0.000 0.000 0.278 15 E C -2.550 174.052 176.600 0.005 0.000 0.972 15 E CA -2.019 54.380 56.400 -0.003 0.000 0.804 15 E CB 1.794 31.491 29.700 -0.006 0.000 1.110 15 E HN 0.115 nan 8.360 nan 0.000 0.394 16 P HA -0.001 nan 4.420 nan 0.000 0.271 16 P C -0.048 177.270 177.300 0.030 0.000 1.220 16 P CA -0.034 63.083 63.100 0.028 0.000 0.768 16 P CB 0.781 32.499 31.700 0.030 0.000 0.848 17 L N 2.891 124.137 121.223 0.039 0.000 2.347 17 L HA 0.553 4.894 4.340 0.000 0.000 0.196 17 L C 0.925 177.822 176.870 0.045 0.000 1.072 17 L CA 1.775 56.643 54.840 0.046 0.000 0.817 17 L CB -0.429 41.663 42.059 0.055 0.000 1.029 17 L HN 0.668 nan 8.230 nan 0.000 0.478 18 G N -0.879 107.951 108.800 0.050 0.000 2.317 18 G HA2 0.260 4.220 3.960 0.000 0.000 0.293 18 G HA3 0.260 4.220 3.960 0.000 0.000 0.293 18 G C -1.654 173.283 174.900 0.063 0.000 1.287 18 G CA -0.656 44.469 45.100 0.042 0.000 0.850 18 G HN 0.197 nan 8.290 nan 0.000 0.515 19 R N -0.488 120.039 120.500 0.045 0.000 2.599 19 R HA 0.716 5.056 4.340 0.000 0.000 0.295 19 R C -1.303 175.003 176.300 0.011 0.000 0.963 19 R CA -0.550 55.594 56.100 0.075 0.000 0.883 19 R CB 2.057 32.387 30.300 0.050 0.000 1.171 19 R HN 0.437 nan 8.270 nan 0.000 0.450 20 V N 3.415 123.337 119.914 0.013 0.000 2.459 20 V HA 0.428 4.548 4.120 0.000 0.000 0.295 20 V C -0.317 175.548 176.094 -0.382 0.000 1.029 20 V CA -0.620 61.546 62.300 -0.224 0.000 0.874 20 V CB 1.627 33.296 31.823 -0.257 0.000 0.985 20 V HN 0.952 nan 8.190 nan 0.000 0.438 21 S N 4.128 119.531 115.700 -0.495 0.000 2.532 21 S HA 0.881 5.351 4.470 0.000 0.000 0.301 21 S C -1.202 172.987 174.600 -0.685 0.000 1.083 21 S CA -0.570 57.378 58.200 -0.420 0.000 1.025 21 S CB 1.638 64.754 63.200 -0.140 0.000 1.056 21 S HN 0.326 nan 8.310 nan 0.000 0.494 22 F N 0.536 120.395 119.950 -0.151 0.000 2.556 22 F HA 0.516 5.043 4.527 0.000 0.000 0.314 22 F C 0.191 175.856 175.800 -0.225 0.000 1.106 22 F CA -0.801 57.054 58.000 -0.242 0.000 0.911 22 F CB 1.902 40.688 39.000 -0.357 0.000 1.190 22 F HN 0.817 nan 8.300 nan 0.000 0.448 23 E N 3.582 123.712 120.200 -0.116 0.000 2.283 23 E HA 0.534 4.884 4.350 0.000 0.000 0.278 23 E C -1.557 174.766 176.600 -0.462 0.000 1.027 23 E CA -0.466 55.814 56.400 -0.199 0.000 0.843 23 E CB 0.926 30.539 29.700 -0.144 0.000 1.062 23 E HN 0.659 nan 8.360 nan 0.000 0.401 24 L N 4.701 125.731 121.223 -0.322 0.000 2.305 24 L HA 0.327 4.667 4.340 0.000 0.000 0.284 24 L C -0.645 176.126 176.870 -0.165 0.000 1.013 24 L CA -0.944 53.713 54.840 -0.306 0.000 0.819 24 L CB 0.837 42.877 42.059 -0.031 0.000 1.227 24 L HN 0.656 nan 8.230 nan 0.000 0.417 25 F N 2.428 122.396 119.950 0.031 0.000 2.666 25 F HA 0.197 4.724 4.527 0.000 0.000 0.362 25 F C 1.452 177.281 175.800 0.048 0.000 1.190 25 F CA -0.574 57.440 58.000 0.023 0.000 1.328 25 F CB -0.350 38.649 39.000 -0.002 0.000 1.682 25 F HN 0.582 nan 8.300 nan 0.000 0.623 26 A N 0.530 123.457 122.820 0.179 0.000 2.067 26 A HA -0.177 4.143 4.320 0.000 0.000 0.219 26 A C 2.218 179.863 177.584 0.102 0.000 1.158 26 A CA 1.493 53.604 52.037 0.124 0.000 0.661 26 A CB -0.484 18.568 19.000 0.088 0.000 0.801 26 A HN 0.539 nan 8.150 nan 0.000 0.452 27 D N -0.032 120.436 120.400 0.113 0.000 2.218 27 D HA -0.175 4.465 4.640 0.000 0.000 0.204 27 D C 1.478 177.813 176.300 0.058 0.000 0.976 27 D CA 1.575 55.620 54.000 0.074 0.000 0.853 27 D CB -0.185 40.653 40.800 0.063 0.000 0.939 27 D HN 0.406 nan 8.370 nan 0.000 0.481 28 K N -0.401 120.047 120.400 0.080 0.000 2.262 28 K HA 0.140 4.460 4.320 0.000 0.000 0.200 28 K C 0.614 177.250 176.600 0.061 0.000 1.058 28 K CA 0.683 57.002 56.287 0.053 0.000 0.974 28 K CB 1.136 33.655 32.500 0.032 0.000 0.910 28 K HN 0.157 nan 8.250 nan 0.000 0.484 29 V N -0.835 119.139 119.914 0.101 0.000 2.405 29 V HA 0.318 4.438 4.120 0.000 0.000 0.253 29 V C -2.401 173.745 176.094 0.087 0.000 0.963 29 V CA -1.511 60.842 62.300 0.089 0.000 1.003 29 V CB 0.825 32.721 31.823 0.121 0.000 1.251 29 V HN -0.064 nan 8.190 nan 0.000 0.520 30 P HA -0.185 nan 4.420 nan 0.000 0.215 30 P C 1.538 178.857 177.300 0.033 0.000 1.153 30 P CA 1.573 64.701 63.100 0.047 0.000 0.853 30 P CB 0.583 32.299 31.700 0.026 0.000 0.788 31 K N -0.451 119.949 120.400 0.000 0.000 2.057 31 K HA -0.091 4.229 4.320 0.000 0.000 0.207 31 K C 1.986 178.579 176.600 -0.012 0.000 1.049 31 K CA 1.910 58.168 56.287 -0.049 0.000 0.931 31 K CB -0.449 31.930 32.500 -0.203 0.000 0.714 31 K HN 0.038 nan 8.250 nan 0.000 0.440 32 T N 0.577 115.171 114.554 0.067 0.000 2.777 32 T HA -0.086 4.264 4.350 0.000 0.000 0.266 32 T C 1.887 176.515 174.700 -0.121 0.000 1.040 32 T CA 1.215 63.357 62.100 0.069 0.000 1.141 32 T CB -0.258 68.641 68.868 0.052 0.000 0.868 32 T HN 0.374 nan 8.240 nan 0.000 0.444 33 A N 1.473 124.293 122.820 0.000 0.000 1.933 33 A HA -0.096 4.224 4.320 0.000 0.000 0.218 33 A C 2.219 179.852 177.584 0.083 0.000 1.175 33 A CA 1.874 53.964 52.037 0.088 0.000 0.628 33 A CB -0.511 18.573 19.000 0.139 0.000 0.814 33 A HN 0.470 nan 8.150 nan 0.000 0.444 34 E N 0.564 120.790 120.200 0.044 0.000 2.107 34 E HA -0.165 4.186 4.350 0.000 0.000 0.191 34 E C 1.757 178.324 176.600 -0.054 0.000 0.982 34 E CA 1.454 57.862 56.400 0.014 0.000 0.809 34 E CB -0.431 29.281 29.700 0.019 0.000 0.756 34 E HN 0.629 nan 8.360 nan 0.000 0.459 35 N N -0.744 117.905 118.700 -0.086 0.000 2.069 35 N HA -0.189 4.551 4.740 0.000 0.000 0.191 35 N C 1.606 177.099 175.510 -0.027 0.000 1.031 35 N CA 1.589 54.527 53.050 -0.186 0.000 0.852 35 N CB -0.491 37.896 38.487 -0.166 0.000 1.018 35 N HN 0.244 nan 8.380 nan 0.000 0.423 36 F N 1.370 121.273 119.950 -0.078 0.000 2.102 36 F HA -0.050 4.477 4.527 0.000 0.000 0.298 36 F C 2.646 178.465 175.800 0.033 0.000 1.105 36 F CA 1.437 59.472 58.000 0.057 0.000 1.239 36 F CB -0.366 38.709 39.000 0.125 0.000 0.991 36 F HN 0.014 nan 8.300 nan 0.000 0.474 37 R N 0.343 120.942 120.500 0.165 0.000 2.080 37 R HA -0.198 4.142 4.340 0.000 0.000 0.236 37 R C 2.309 178.549 176.300 -0.101 0.000 1.137 37 R CA 1.610 57.739 56.100 0.048 0.000 0.943 37 R CB -0.805 29.532 30.300 0.061 0.000 0.846 37 R HN 0.378 nan 8.270 nan 0.000 0.431 38 A N 0.978 123.712 122.820 -0.143 0.000 1.930 38 A HA -0.091 4.229 4.320 0.000 0.000 0.217 38 A C 2.250 179.624 177.584 -0.350 0.000 1.175 38 A CA 1.035 52.933 52.037 -0.231 0.000 0.627 38 A CB -0.447 18.402 19.000 -0.252 0.000 0.815 38 A HN 0.358 nan 8.150 nan 0.000 0.443 39 L N -0.368 120.601 121.223 -0.423 0.000 2.201 39 L HA -0.129 4.211 4.340 0.000 0.000 0.212 39 L C 2.584 179.069 176.870 -0.643 0.000 1.105 39 L CA 1.253 55.683 54.840 -0.684 0.000 0.775 39 L CB -0.257 41.165 42.059 -1.062 0.000 0.913 39 L HN 0.305 nan 8.230 nan 0.000 0.440 40 S N -1.102 114.363 115.700 -0.391 0.000 2.436 40 S HA -0.109 4.361 4.470 0.000 0.000 0.228 40 S C 1.996 176.469 174.600 -0.213 0.000 1.014 40 S CA 1.507 59.590 58.200 -0.195 0.000 0.950 40 S CB -0.131 62.988 63.200 -0.136 0.000 0.784 40 S HN 0.631 nan 8.310 nan 0.000 0.504 41 T N -1.881 112.538 114.554 -0.225 0.000 3.051 41 T HA 0.355 4.705 4.350 0.000 0.000 0.255 41 T C 1.591 176.163 174.700 -0.214 0.000 1.085 41 T CA 0.864 62.853 62.100 -0.184 0.000 1.109 41 T CB -0.117 68.666 68.868 -0.142 0.000 0.921 41 T HN 0.496 nan 8.240 nan 0.000 0.488 42 G N 2.512 111.129 108.800 -0.306 0.000 2.143 42 G HA2 -0.330 3.630 3.960 0.000 0.000 0.248 42 G HA3 -0.330 3.630 3.960 0.000 0.000 0.248 42 G C 0.655 175.350 174.900 -0.341 0.000 0.991 42 G CA 0.575 45.468 45.100 -0.345 0.000 0.689 42 G HN 0.793 nan 8.290 nan 0.000 0.522 43 E N -0.089 119.922 120.200 -0.316 0.000 2.333 43 E HA -0.080 4.270 4.350 0.000 0.000 0.198 43 E C 1.672 178.081 176.600 -0.318 0.000 1.007 43 E CA 0.948 57.189 56.400 -0.266 0.000 0.845 43 E CB -0.124 29.458 29.700 -0.197 0.000 0.766 43 E HN 0.384 nan 8.360 nan 0.000 0.507 44 K N 0.108 120.202 120.400 -0.511 0.000 2.444 44 K HA 0.090 4.410 4.320 0.000 0.000 0.193 44 K C 1.089 177.331 176.600 -0.596 0.000 1.024 44 K CA 0.690 56.614 56.287 -0.605 0.000 1.077 44 K CB 0.893 32.840 32.500 -0.922 0.000 0.833 44 K HN 0.386 nan 8.250 nan 0.000 0.517 45 G N 1.784 110.304 108.800 -0.466 0.000 2.141 45 G HA2 -0.243 3.717 3.960 0.000 0.000 0.231 45 G HA3 -0.243 3.717 3.960 0.000 0.000 0.231 45 G C -0.052 174.790 174.900 -0.095 0.000 0.984 45 G CA 0.284 45.256 45.100 -0.214 0.000 0.660 45 G HN 0.339 nan 8.290 nan 0.000 0.525 46 F N -2.860 116.983 119.950 -0.178 0.000 2.779 46 F HA 0.864 5.391 4.527 0.000 0.000 0.316 46 F C 0.452 175.914 175.800 -0.564 0.000 1.164 46 F CA -0.688 57.156 58.000 -0.260 0.000 0.924 46 F CB 0.849 39.788 39.000 -0.101 0.000 1.348 46 F HN 1.359 nan 8.300 nan 0.000 0.467 47 G N -0.292 108.051 108.800 -0.762 0.000 2.339 47 G HA2 0.108 4.068 3.960 0.000 0.000 0.275 47 G HA3 0.108 4.068 3.960 0.000 0.000 0.275 47 G C -1.170 173.110 174.900 -1.034 0.000 1.323 47 G CA -0.336 44.011 45.100 -1.255 0.000 0.927 47 G HN 0.734 nan 8.290 nan 0.000 0.486 48 Y N 0.767 120.745 120.300 -0.538 0.000 2.373 48 Y HA 0.180 4.730 4.550 -0.000 0.000 0.293 48 Y C 2.030 177.794 175.900 -0.226 0.000 1.129 48 Y CA 0.957 58.875 58.100 -0.304 0.000 1.226 48 Y CB -0.126 38.126 38.460 -0.348 0.000 1.000 48 Y HN 0.451 nan 8.280 nan 0.000 0.549 49 K N 0.422 120.765 120.400 -0.095 0.000 2.504 49 K HA 0.084 4.404 4.320 0.000 0.000 0.278 49 K C 1.252 177.858 176.600 0.010 0.000 1.025 49 K CA 1.196 57.446 56.287 -0.063 0.000 1.093 49 K CB -0.298 32.156 32.500 -0.077 0.000 0.873 49 K HN 0.551 nan 8.250 nan 0.000 0.483 50 G N 2.159 110.979 108.800 0.033 0.000 2.268 50 G HA2 -0.336 3.624 3.960 0.000 0.000 0.240 50 G HA3 -0.336 3.624 3.960 0.000 0.000 0.240 50 G C 0.110 175.092 174.900 0.135 0.000 1.010 50 G CA 0.360 45.505 45.100 0.075 0.000 0.618 50 G HN 0.906 nan 8.290 nan 0.000 0.516 51 S N 0.003 115.804 115.700 0.169 0.000 2.624 51 S HA 0.618 5.088 4.470 0.000 0.000 0.263 51 S C 0.750 175.450 174.600 0.166 0.000 1.287 51 S CA 0.238 58.577 58.200 0.231 0.000 0.990 51 S CB 1.542 64.887 63.200 0.241 0.000 0.950 51 S HN 1.889 nan 8.310 nan 0.000 0.561 52 C N 0.217 119.623 119.300 0.178 0.000 2.562 52 C HA 0.816 5.276 4.460 0.000 0.000 0.332 52 C C -0.565 174.516 174.990 0.153 0.000 1.201 52 C CA -1.307 57.832 59.018 0.201 0.000 1.803 52 C CB -0.311 27.544 27.740 0.192 0.000 2.328 52 C HN 0.725 nan 8.230 nan 0.000 0.500 53 F N 2.983 122.992 119.950 0.098 0.000 2.434 53 F HA 0.288 4.815 4.527 0.000 0.000 0.358 53 F C 1.985 177.802 175.800 0.028 0.000 1.136 53 F CA 0.007 58.036 58.000 0.048 0.000 1.157 53 F CB 0.193 39.228 39.000 0.059 0.000 1.167 53 F HN 0.800 nan 8.300 nan 0.000 0.539 54 H N 2.334 121.451 119.070 0.078 0.000 2.562 54 H HA 0.204 4.760 4.556 -0.000 0.000 0.267 54 H C 0.331 175.699 175.328 0.068 0.000 0.959 54 H CA 0.032 56.117 56.048 0.061 0.000 1.204 54 H CB 0.442 30.211 29.762 0.011 0.000 1.430 54 H HN 0.518 nan 8.280 nan 0.000 0.545 55 R N 0.889 121.159 120.500 -0.383 0.000 2.531 55 R HA 0.494 4.834 4.340 0.000 0.000 0.293 55 R C -1.996 174.238 176.300 -0.110 0.000 1.124 55 R CA -0.395 55.565 56.100 -0.233 0.000 0.945 55 R CB 1.218 31.308 30.300 -0.349 0.000 1.195 55 R HN 0.123 nan 8.270 nan 0.000 0.433 56 I N 6.319 126.887 120.570 -0.004 0.000 2.534 56 I HA 0.410 4.580 4.170 0.000 0.000 0.288 56 I C -0.660 175.485 176.117 0.047 0.000 1.077 56 I CA -0.872 60.449 61.300 0.036 0.000 1.051 56 I CB 2.377 40.429 38.000 0.087 0.000 1.234 56 I HN 0.564 nan 8.210 nan 0.000 0.425 57 I N 7.759 128.361 120.570 0.054 0.000 2.493 57 I HA 0.298 4.468 4.170 0.000 0.000 0.279 57 I C -2.409 173.788 176.117 0.133 0.000 1.045 57 I CA -1.921 59.453 61.300 0.123 0.000 1.106 57 I CB 1.992 40.144 38.000 0.253 0.000 1.216 57 I HN 0.169 nan 8.210 nan 0.000 0.459 58 P HA -0.006 nan 4.420 nan 0.000 0.261 58 P C 0.971 178.345 177.300 0.123 0.000 1.173 58 P CA 1.011 64.160 63.100 0.082 0.000 0.760 58 P CB 0.521 32.247 31.700 0.043 0.000 0.783 59 G N 1.510 110.386 108.800 0.126 0.000 2.176 59 G HA2 -0.332 3.628 3.960 0.000 0.000 0.253 59 G HA3 -0.332 3.628 3.960 0.000 0.000 0.253 59 G C 0.238 175.301 174.900 0.272 0.000 0.979 59 G CA 0.277 45.469 45.100 0.153 0.000 0.641 59 G HN 0.528 nan 8.290 nan 0.000 0.530 60 F N 0.473 120.480 119.950 0.096 0.000 2.043 60 F HA 0.734 5.261 4.527 0.000 0.000 0.236 60 F C 0.347 176.223 175.800 0.127 0.000 1.117 60 F CA 1.507 59.586 58.000 0.131 0.000 1.263 60 F CB 0.211 39.282 39.000 0.119 0.000 1.642 60 F HN 0.540 nan 8.300 nan 0.000 0.518 61 M N -0.073 119.372 119.600 -0.258 0.000 2.895 61 M HA 0.500 4.980 4.480 0.000 0.000 0.271 61 M C -1.971 174.256 176.300 -0.122 0.000 1.174 61 M CA -1.175 53.967 55.300 -0.265 0.000 0.816 61 M CB 1.626 33.916 32.600 -0.516 0.000 1.647 61 M HN -0.030 nan 8.290 nan 0.000 0.506 62 C N 1.445 120.778 119.300 0.055 0.000 2.322 62 C HA 0.829 5.289 4.460 0.000 0.000 0.324 62 C C -0.600 174.565 174.990 0.291 0.000 1.284 62 C CA -0.310 58.822 59.018 0.190 0.000 1.606 62 C CB 0.985 28.871 27.740 0.243 0.000 2.251 62 C HN 0.861 nan 8.230 nan 0.000 0.502 63 Q N 2.006 121.870 119.800 0.106 0.000 2.365 63 Q HA 0.717 5.057 4.340 0.000 0.000 0.269 63 Q C -0.176 175.508 176.000 -0.526 0.000 1.061 63 Q CA -0.145 55.543 55.803 -0.192 0.000 0.816 63 Q CB 2.048 30.632 28.738 -0.256 0.000 1.325 63 Q HN 0.968 nan 8.270 nan 0.000 0.446 64 G N -0.073 108.152 108.800 -0.958 0.000 2.753 64 G HA2 0.559 4.519 3.960 0.000 0.000 0.303 64 G HA3 0.559 4.519 3.960 0.000 0.000 0.303 64 G C 0.128 174.493 174.900 -0.890 0.000 1.242 64 G CA -0.122 44.409 45.100 -0.948 0.000 0.810 64 G HN 1.226 nan 8.290 nan 0.000 0.515 65 G N -0.659 107.836 108.800 -0.508 0.000 2.175 65 G HA2 -0.190 3.770 3.960 0.000 0.000 0.244 65 G HA3 -0.190 3.770 3.960 0.000 0.000 0.244 65 G C 0.109 175.143 174.900 0.223 0.000 0.982 65 G CA 0.772 45.922 45.100 0.084 0.000 0.641 65 G HN 1.002 nan 8.290 nan 0.000 0.527 66 D N 0.667 121.037 120.400 -0.050 0.000 2.402 66 D HA 0.455 5.095 4.640 0.000 0.000 0.235 66 D C 1.235 177.335 176.300 -0.334 0.000 1.226 66 D CA -0.751 53.095 54.000 -0.257 0.000 0.918 66 D CB -0.664 39.909 40.800 -0.379 0.000 1.043 66 D HN 0.413 nan 8.370 nan 0.000 0.506 67 F N 0.889 120.692 119.950 -0.245 0.000 2.678 67 F HA 0.211 4.739 4.527 0.000 0.000 0.305 67 F C 1.607 177.103 175.800 -0.507 0.000 1.090 67 F CA 0.059 57.819 58.000 -0.399 0.000 1.272 67 F CB -0.166 38.788 39.000 -0.077 0.000 1.060 67 F HN 0.167 nan 8.300 nan 0.000 0.576 68 T N -2.339 111.731 114.554 -0.808 0.000 3.039 68 T HA 0.246 4.596 4.350 0.000 0.000 0.250 68 T C 1.696 176.220 174.700 -0.295 0.000 1.052 68 T CA 0.224 62.042 62.100 -0.471 0.000 1.125 68 T CB -0.109 68.457 68.868 -0.503 0.000 0.908 68 T HN 0.361 nan 8.240 nan 0.000 0.473 69 R N -0.354 119.951 120.500 -0.326 0.000 2.369 69 R HA 0.239 4.579 4.340 0.000 0.000 0.210 69 R C -0.097 176.196 176.300 -0.013 0.000 0.881 69 R CA -0.063 55.959 56.100 -0.130 0.000 1.031 69 R CB 0.158 30.371 30.300 -0.145 0.000 1.184 69 R HN 0.444 nan 8.270 nan 0.000 0.581 70 H N 1.517 120.521 119.070 -0.109 0.000 2.626 70 H HA -0.115 4.441 4.556 0.000 0.000 0.317 70 H C -0.393 174.878 175.328 -0.095 0.000 1.140 70 H CA 1.140 57.140 56.048 -0.080 0.000 1.134 70 H CB -1.495 28.252 29.762 -0.025 0.000 1.486 70 H HN 0.512 nan 8.280 nan 0.000 0.417 71 N N -1.797 116.843 118.700 -0.101 0.000 2.073 71 N HA 0.172 4.912 4.740 0.000 0.000 0.227 71 N C 1.219 176.601 175.510 -0.214 0.000 1.367 71 N CA 0.519 53.510 53.050 -0.100 0.000 0.775 71 N CB 0.349 38.806 38.487 -0.051 0.000 1.234 71 N HN 0.402 nan 8.380 nan 0.000 0.512 72 G N 0.052 108.541 108.800 -0.518 0.000 2.179 72 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 72 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 72 G C 0.743 175.451 174.900 -0.320 0.000 0.977 72 G CA 1.144 45.791 45.100 -0.755 0.000 0.641 72 G HN 0.978 nan 8.290 nan 0.000 0.533 73 T N -2.975 111.443 114.554 -0.227 0.000 3.004 73 T HA 0.586 4.936 4.350 0.000 0.000 0.266 73 T C 1.362 175.974 174.700 -0.146 0.000 0.986 73 T CA 1.041 63.063 62.100 -0.131 0.000 0.902 73 T CB 1.023 69.839 68.868 -0.088 0.000 1.118 73 T HN 1.310 nan 8.240 nan 0.000 0.522 74 G N 0.181 108.854 108.800 -0.212 0.000 2.890 74 G HA2 0.689 4.649 3.960 0.000 0.000 0.189 74 G HA3 0.689 4.649 3.960 0.000 0.000 0.189 74 G C 0.341 175.078 174.900 -0.271 0.000 1.342 74 G CA -0.402 44.556 45.100 -0.237 0.000 1.026 74 G HN 1.214 nan 8.290 nan 0.000 0.579 75 G N -1.461 107.088 108.800 -0.417 0.000 2.612 75 G HA2 0.393 4.353 3.960 0.000 0.000 0.686 75 G HA3 0.393 4.353 3.960 0.000 0.000 0.686 75 G C -0.733 173.946 174.900 -0.368 0.000 1.274 75 G CA 0.168 44.959 45.100 -0.514 0.000 0.849 75 G HN 1.105 nan 8.290 nan 0.000 0.595 76 K N -0.738 119.497 120.400 -0.274 0.000 2.583 76 K HA 0.618 4.938 4.320 0.000 0.000 0.260 76 K C 0.342 177.013 176.600 0.117 0.000 0.931 76 K CA 0.015 56.232 56.287 -0.117 0.000 0.849 76 K CB 1.333 33.655 32.500 -0.296 0.000 1.347 76 K HN 1.637 nan 8.250 nan 0.000 0.425 77 S N 3.029 118.832 115.700 0.172 0.000 2.671 77 S HA 0.306 4.777 4.470 0.000 0.000 0.272 77 S C 1.358 176.020 174.600 0.102 0.000 1.174 77 S CA -0.447 57.885 58.200 0.220 0.000 1.004 77 S CB 0.317 63.772 63.200 0.425 0.000 1.077 77 S HN 0.697 nan 8.310 nan 0.000 0.553 78 I N -2.171 118.284 120.570 -0.193 0.000 3.684 78 I HA 0.238 4.408 4.170 0.000 0.000 0.304 78 I C 0.400 176.363 176.117 -0.256 0.000 1.278 78 I CA 0.132 61.304 61.300 -0.214 0.000 1.272 78 I CB -0.459 37.255 38.000 -0.477 0.000 1.029 78 I HN 0.534 nan 8.210 nan 0.000 0.458 79 Y N 2.153 122.468 120.300 0.024 0.000 2.466 79 Y HA 0.453 5.003 4.550 0.000 0.000 0.272 79 Y C 2.029 177.949 175.900 0.032 0.000 1.169 79 Y CA 0.047 58.142 58.100 -0.008 0.000 1.285 79 Y CB 0.007 38.417 38.460 -0.085 0.000 1.078 79 Y HN 0.386 nan 8.280 nan 0.000 0.523 80 G N -0.251 108.640 108.800 0.153 0.000 2.225 80 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 80 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 80 G C 0.056 175.008 174.900 0.086 0.000 0.988 80 G CA 0.568 45.726 45.100 0.097 0.000 0.625 80 G HN 0.369 nan 8.290 nan 0.000 0.527 81 E N -0.557 119.726 120.200 0.140 0.000 2.437 81 E HA 0.603 4.953 4.350 0.000 0.000 0.280 81 E C -0.440 176.283 176.600 0.205 0.000 1.044 81 E CA -0.845 55.629 56.400 0.123 0.000 0.826 81 E CB 0.631 30.392 29.700 0.101 0.000 1.358 81 E HN 0.244 nan 8.360 nan 0.000 0.459 82 K N 1.163 121.652 120.400 0.149 0.000 2.485 82 K HA 0.264 4.584 4.320 0.000 0.000 0.277 82 K C -0.241 176.490 176.600 0.218 0.000 0.990 82 K CA 0.271 56.652 56.287 0.157 0.000 0.994 82 K CB 0.054 32.581 32.500 0.046 0.000 0.906 82 K HN 0.363 nan 8.250 nan 0.000 0.488 83 F N -0.197 119.792 119.950 0.065 0.000 2.575 83 F HA 0.372 4.899 4.527 0.000 0.000 0.330 83 F C 0.252 176.053 175.800 0.001 0.000 1.056 83 F CA -1.441 56.571 58.000 0.019 0.000 0.964 83 F CB 0.595 39.598 39.000 0.005 0.000 1.258 83 F HN 0.450 nan 8.300 nan 0.000 0.484 84 E N 0.497 120.763 120.200 0.110 0.000 2.409 84 E HA 0.030 4.380 4.350 0.000 0.000 0.257 84 E C -1.060 175.493 176.600 -0.079 0.000 1.150 84 E CA -0.321 56.078 56.400 -0.002 0.000 0.942 84 E CB 0.310 30.026 29.700 0.026 0.000 0.979 84 E HN 0.616 nan 8.360 nan 0.000 0.447 85 D N 1.779 122.107 120.400 -0.119 0.000 2.358 85 D HA -0.015 4.625 4.640 0.000 0.000 0.258 85 D C 0.766 176.917 176.300 -0.249 0.000 1.223 85 D CA 0.144 54.000 54.000 -0.239 0.000 0.886 85 D CB 1.220 41.840 40.800 -0.299 0.000 1.120 85 D HN 0.645 nan 8.370 nan 0.000 0.482 86 E N 2.836 122.922 120.200 -0.190 0.000 2.028 86 E HA -0.191 4.159 4.350 0.000 0.000 0.190 86 E C 0.050 176.538 176.600 -0.186 0.000 0.984 86 E CA 1.030 57.368 56.400 -0.103 0.000 0.800 86 E CB 0.342 30.037 29.700 -0.009 0.000 0.758 86 E HN 0.653 nan 8.360 nan 0.000 0.448 87 N N -3.099 115.410 118.700 -0.319 0.000 3.356 87 N HA 0.111 4.851 4.740 0.000 0.000 0.246 87 N C -1.294 173.910 175.510 -0.510 0.000 1.480 87 N CA -0.661 52.180 53.050 -0.348 0.000 0.877 87 N CB -0.005 38.411 38.487 -0.118 0.000 1.431 87 N HN -0.057 nan 8.380 nan 0.000 0.500 88 F N -0.225 119.751 119.950 0.043 0.000 2.805 88 F HA 0.537 5.064 4.527 0.000 0.000 0.317 88 F C 1.045 176.860 175.800 0.025 0.000 1.146 88 F CA -0.719 57.308 58.000 0.045 0.000 1.265 88 F CB -0.222 38.810 39.000 0.054 0.000 0.992 88 F HN 0.440 nan 8.300 nan 0.000 0.511 89 I N -0.341 120.288 120.570 0.097 0.000 2.286 89 I HA -0.193 3.977 4.170 0.000 0.000 0.248 89 I C 0.878 177.013 176.117 0.031 0.000 1.115 89 I CA 1.185 62.519 61.300 0.057 0.000 1.392 89 I CB -0.108 37.901 38.000 0.015 0.000 1.065 89 I HN -0.029 nan 8.210 nan 0.000 0.418 90 L N 0.605 121.838 121.223 0.018 0.000 2.357 90 L HA 0.331 4.671 4.340 0.000 0.000 0.273 90 L C -0.234 176.605 176.870 -0.052 0.000 1.080 90 L CA -0.366 54.448 54.840 -0.044 0.000 0.803 90 L CB 1.274 43.293 42.059 -0.066 0.000 1.174 90 L HN -0.048 nan 8.230 nan 0.000 0.443 91 K N -0.473 119.876 120.400 -0.085 0.000 2.352 91 K HA 0.412 4.732 4.320 0.000 0.000 0.240 91 K C -1.107 175.408 176.600 -0.141 0.000 1.017 91 K CA -0.756 55.485 56.287 -0.077 0.000 0.851 91 K CB 1.245 33.759 32.500 0.024 0.000 1.261 91 K HN 0.346 nan 8.250 nan 0.000 0.451 92 H N 0.324 119.398 119.070 0.008 0.000 2.982 92 H HA 0.076 4.632 4.556 0.000 0.000 0.261 92 H C 0.330 175.649 175.328 -0.015 0.000 1.603 92 H CA -0.053 55.986 56.048 -0.015 0.000 1.398 92 H CB 0.012 29.745 29.762 -0.049 0.000 1.693 92 H HN 0.613 nan 8.280 nan 0.000 0.535 93 T N -0.912 113.681 114.554 0.064 0.000 3.081 93 T HA 0.368 4.718 4.350 0.000 0.000 0.250 93 T C 1.084 175.815 174.700 0.052 0.000 1.100 93 T CA 0.203 62.331 62.100 0.047 0.000 1.038 93 T CB 0.518 69.396 68.868 0.016 0.000 0.962 93 T HN 0.606 nan 8.240 nan 0.000 0.516 94 G N 1.409 110.246 108.800 0.062 0.000 2.315 94 G HA2 0.460 4.420 3.960 0.000 0.000 0.294 94 G HA3 0.460 4.420 3.960 0.000 0.000 0.294 94 G C -3.347 171.593 174.900 0.067 0.000 1.300 94 G CA -1.100 44.038 45.100 0.063 0.000 0.843 94 G HN -0.020 nan 8.290 nan 0.000 0.527 95 P HA 0.339 nan 4.420 nan 0.000 0.265 95 P C 0.997 178.322 177.300 0.041 0.000 1.193 95 P CA 1.807 64.944 63.100 0.061 0.000 0.765 95 P CB 0.973 32.705 31.700 0.054 0.000 0.823 96 G N 2.380 111.204 108.800 0.040 0.000 2.176 96 G HA2 -0.186 3.774 3.960 0.000 0.000 0.232 96 G HA3 -0.186 3.774 3.960 0.000 0.000 0.232 96 G C 0.217 175.115 174.900 -0.003 0.000 0.986 96 G CA -0.510 44.603 45.100 0.022 0.000 0.643 96 G HN 0.461 nan 8.290 nan 0.000 0.522 97 I N 0.994 121.556 120.570 -0.014 0.000 2.692 97 I HA 0.328 4.498 4.170 0.000 0.000 0.284 97 I C 0.367 176.351 176.117 -0.222 0.000 1.159 97 I CA -0.190 61.055 61.300 -0.093 0.000 1.423 97 I CB 1.184 39.154 38.000 -0.049 0.000 1.380 97 I HN 0.159 nan 8.210 nan 0.000 0.580 98 L N 6.519 127.480 121.223 -0.437 0.000 2.319 98 L HA 0.453 4.793 4.340 0.000 0.000 0.281 98 L C -0.330 175.963 176.870 -0.962 0.000 1.005 98 L CA 0.292 54.680 54.840 -0.752 0.000 0.828 98 L CB 1.367 42.777 42.059 -1.080 0.000 1.227 98 L HN 0.597 nan 8.230 nan 0.000 0.415 99 S N 5.017 120.245 115.700 -0.787 0.000 2.569 99 S HA 0.727 5.197 4.470 0.000 0.000 0.280 99 S C -0.635 173.951 174.600 -0.025 0.000 1.111 99 S CA -0.821 57.108 58.200 -0.452 0.000 0.887 99 S CB 1.106 63.919 63.200 -0.644 0.000 1.095 99 S HN 0.556 nan 8.310 nan 0.000 0.476 100 M N 3.210 123.056 119.600 0.410 0.000 2.200 100 M HA 0.374 4.854 4.480 0.000 0.000 0.355 100 M C 0.461 177.149 176.300 0.646 0.000 1.283 100 M CA -0.259 55.325 55.300 0.472 0.000 1.124 100 M CB 0.287 33.059 32.600 0.286 0.000 1.625 100 M HN 0.764 nan 8.290 nan 0.000 0.463 101 A N 4.528 127.684 122.820 0.559 0.000 2.302 101 A HA 0.667 4.987 4.320 0.000 0.000 0.285 101 A C 0.067 177.867 177.584 0.360 0.000 1.105 101 A CA -0.448 51.887 52.037 0.496 0.000 0.816 101 A CB 0.325 19.509 19.000 0.306 0.000 1.067 101 A HN 0.956 nan 8.150 nan 0.000 0.489 102 N N -1.524 117.374 118.700 0.331 0.000 3.020 102 N HA 0.585 5.325 4.740 0.000 0.000 0.248 102 N C -0.774 174.803 175.510 0.112 0.000 1.480 102 N CA -0.071 53.070 53.050 0.152 0.000 0.874 102 N CB 1.277 39.798 38.487 0.057 0.000 1.433 102 N HN 0.677 nan 8.380 nan 0.000 0.530 103 A N -0.771 122.078 122.820 0.049 0.000 2.749 103 A HA 0.793 5.113 4.320 0.000 0.000 0.299 103 A C 0.635 178.228 177.584 0.016 0.000 1.105 103 A CA 0.191 52.250 52.037 0.037 0.000 0.987 103 A CB -1.255 17.759 19.000 0.022 0.000 1.180 103 A HN 1.667 nan 8.150 nan 0.000 0.528 104 G N -0.331 108.468 108.800 -0.003 0.000 2.392 104 G HA2 0.191 4.151 3.960 0.000 0.000 0.677 104 G HA3 0.191 4.151 3.960 0.000 0.000 0.677 104 G C -3.500 171.391 174.900 -0.014 0.000 1.334 104 G CA -0.902 44.191 45.100 -0.012 0.000 0.961 104 G HN 0.067 nan 8.290 nan 0.000 0.616 105 P HA 0.179 nan 4.420 nan 0.000 0.265 105 P C 0.251 177.557 177.300 0.010 0.000 1.187 105 P CA 0.606 63.725 63.100 0.032 0.000 0.766 105 P CB 0.185 31.915 31.700 0.049 0.000 0.820 106 N N -0.354 118.343 118.700 -0.004 0.000 2.780 106 N HA -0.126 4.614 4.740 0.000 0.000 0.248 106 N C -0.169 175.309 175.510 -0.052 0.000 1.102 106 N CA 1.554 54.584 53.050 -0.032 0.000 0.697 106 N CB -2.303 36.184 38.487 -0.002 0.000 1.028 106 N HN 0.607 nan 8.380 nan 0.000 0.554 107 T N -3.854 110.653 114.554 -0.078 0.000 3.415 107 T HA 0.180 4.530 4.350 0.000 0.000 0.282 107 T C -0.005 174.624 174.700 -0.117 0.000 1.007 107 T CA -0.635 61.423 62.100 -0.069 0.000 0.958 107 T CB 0.261 69.113 68.868 -0.027 0.000 1.171 107 T HN 0.018 nan 8.240 nan 0.000 0.500 108 N N 1.451 119.973 118.700 -0.296 0.000 2.475 108 N HA 0.403 5.143 4.740 0.000 0.000 0.267 108 N C 0.751 176.099 175.510 -0.269 0.000 1.169 108 N CA 0.360 53.122 53.050 -0.479 0.000 0.947 108 N CB 1.735 39.452 38.487 -1.284 0.000 1.061 108 N HN 0.625 nan 8.380 nan 0.000 0.466 109 G N 0.682 109.480 108.800 -0.003 0.000 2.667 109 G HA2 0.062 4.022 3.960 0.000 0.000 0.209 109 G HA3 0.062 4.022 3.960 0.000 0.000 0.209 109 G C 0.712 175.792 174.900 0.300 0.000 1.963 109 G CA 0.109 45.306 45.100 0.163 0.000 0.728 109 G HN 0.525 nan 8.290 nan 0.000 0.807 110 S N -1.009 114.859 115.700 0.281 0.000 2.619 110 S HA 0.261 4.731 4.470 0.000 0.000 0.238 110 S C 0.748 175.693 174.600 0.576 0.000 1.068 110 S CA -0.131 58.365 58.200 0.493 0.000 0.926 110 S CB 0.068 63.601 63.200 0.554 0.000 0.864 110 S HN 0.377 nan 8.310 nan 0.000 0.493 111 Q N 1.445 121.427 119.800 0.304 0.000 2.361 111 Q HA 0.433 4.773 4.340 0.000 0.000 0.276 111 Q C -0.844 175.319 176.000 0.271 0.000 1.022 111 Q CA 0.192 56.095 55.803 0.167 0.000 0.898 111 Q CB 0.404 29.193 28.738 0.084 0.000 1.246 111 Q HN 0.654 nan 8.270 nan 0.000 0.410 112 F N 0.078 120.181 119.950 0.256 0.000 2.643 112 F HA 0.769 5.296 4.527 0.000 0.000 0.314 112 F C -1.235 174.722 175.800 0.262 0.000 1.096 112 F CA -1.804 56.357 58.000 0.270 0.000 0.953 112 F CB 0.991 40.159 39.000 0.279 0.000 1.345 112 F HN 0.370 nan 8.300 nan 0.000 0.468 113 F N -0.110 119.958 119.950 0.198 0.000 2.588 113 F HA 0.853 5.380 4.527 0.000 0.000 0.314 113 F C -1.584 174.325 175.800 0.181 0.000 1.069 113 F CA -2.366 55.696 58.000 0.103 0.000 0.931 113 F CB 1.317 40.256 39.000 -0.103 0.000 1.260 113 F HN 0.440 nan 8.300 nan 0.000 0.465 114 I N 2.684 123.433 120.570 0.298 0.000 2.355 114 I HA 0.336 4.506 4.170 0.000 0.000 0.288 114 I C -0.587 175.632 176.117 0.171 0.000 0.999 114 I CA -0.567 60.851 61.300 0.197 0.000 1.163 114 I CB 1.140 39.342 38.000 0.337 0.000 1.316 114 I HN 0.663 nan 8.210 nan 0.000 0.454 115 C N 3.833 123.201 119.300 0.114 0.000 2.644 115 C HA 0.223 4.683 4.460 0.000 0.000 0.417 115 C C 1.777 176.833 174.990 0.109 0.000 1.304 115 C CA -0.142 58.961 59.018 0.141 0.000 2.035 115 C CB 0.211 28.036 27.740 0.142 0.000 2.673 115 C HN 0.892 nan 8.230 nan 0.000 0.602 116 T N -1.213 113.412 114.554 0.119 0.000 3.040 116 T HA 0.538 4.888 4.350 0.000 0.000 0.266 116 T C 0.127 174.899 174.700 0.121 0.000 1.005 116 T CA 0.418 62.580 62.100 0.103 0.000 0.906 116 T CB 0.173 69.094 68.868 0.089 0.000 1.082 116 T HN 0.984 nan 8.240 nan 0.000 0.531 117 A N 0.923 123.836 122.820 0.154 0.000 2.529 117 A HA 0.726 5.046 4.320 0.000 0.000 0.296 117 A C -1.298 176.371 177.584 0.141 0.000 1.205 117 A CA -1.122 51.005 52.037 0.151 0.000 0.671 117 A CB 0.998 20.122 19.000 0.206 0.000 1.301 117 A HN 0.229 nan 8.150 nan 0.000 0.450 118 K N 0.783 121.261 120.400 0.129 0.000 2.339 118 K HA 0.386 4.706 4.320 0.000 0.000 0.286 118 K C -0.321 176.312 176.600 0.056 0.000 1.050 118 K CA 0.704 57.050 56.287 0.098 0.000 0.956 118 K CB 0.320 32.877 32.500 0.095 0.000 0.990 118 K HN 0.722 nan 8.250 nan 0.000 0.475 119 T N 1.605 116.091 114.554 -0.113 0.000 3.444 119 T HA 0.080 4.430 4.350 0.000 0.000 0.265 119 T C 0.809 175.054 174.700 -0.758 0.000 1.537 119 T CA -0.768 60.906 62.100 -0.710 0.000 1.530 119 T CB 0.532 69.002 68.868 -0.664 0.000 0.958 119 T HN 0.734 nan 8.240 nan 0.000 0.684 120 E N 1.525 121.540 120.200 -0.310 0.000 2.204 120 E HA -0.187 4.163 4.350 0.000 0.000 0.195 120 E C 1.387 177.940 176.600 -0.079 0.000 0.990 120 E CA 0.921 57.271 56.400 -0.083 0.000 0.821 120 E CB -0.671 29.076 29.700 0.078 0.000 0.750 120 E HN 0.953 nan 8.360 nan 0.000 0.477 121 W N 1.252 122.548 121.300 -0.005 0.000 2.721 121 W HA 0.156 4.816 4.660 -0.000 0.000 0.245 121 W C 1.422 177.924 176.519 -0.028 0.000 1.276 121 W CA 0.114 57.444 57.345 -0.025 0.000 1.342 121 W CB -0.537 28.890 29.460 -0.054 0.000 1.135 121 W HN -0.097 nan 8.180 nan 0.000 0.654 122 L N 0.950 121.796 121.223 -0.629 0.000 2.509 122 L HA 0.073 4.413 4.340 0.000 0.000 0.222 122 L C 0.421 177.246 176.870 -0.075 0.000 1.123 122 L CA -0.016 54.587 54.840 -0.394 0.000 0.856 122 L CB -0.820 40.721 42.059 -0.863 0.000 0.985 122 L HN -0.229 nan 8.230 nan 0.000 0.456 123 D N 1.449 121.859 120.400 0.016 0.000 2.533 123 D HA 0.156 4.796 4.640 0.000 0.000 0.236 123 D C 1.306 177.587 176.300 -0.032 0.000 1.137 123 D CA 1.433 55.528 54.000 0.158 0.000 0.867 123 D CB 0.856 41.730 40.800 0.122 0.000 1.170 123 D HN 0.304 nan 8.370 nan 0.000 0.474 124 G N 2.277 110.967 108.800 -0.184 0.000 2.162 124 G HA2 -0.378 3.582 3.960 0.000 0.000 0.260 124 G HA3 -0.378 3.582 3.960 0.000 0.000 0.260 124 G C 1.034 175.164 174.900 -1.282 0.000 0.976 124 G CA 0.737 45.347 45.100 -0.816 0.000 0.655 124 G HN 0.547 nan 8.290 nan 0.000 0.533 125 K N -1.229 118.825 120.400 -0.578 0.000 2.493 125 K HA 0.194 4.514 4.320 0.000 0.000 0.201 125 K C 0.373 176.874 176.600 -0.165 0.000 1.355 125 K CA -0.069 56.011 56.287 -0.345 0.000 0.953 125 K CB 0.599 33.023 32.500 -0.127 0.000 1.316 125 K HN 0.472 nan 8.250 nan 0.000 0.522 126 H N 0.614 119.881 119.070 0.328 0.000 2.495 126 H HA 0.249 4.805 4.556 0.000 0.000 0.348 126 H C -0.805 174.885 175.328 0.604 0.000 1.113 126 H CA -0.744 55.606 56.048 0.505 0.000 1.195 126 H CB 2.093 32.186 29.762 0.552 0.000 1.521 126 H HN -0.223 nan 8.280 nan 0.000 0.509 127 V N 4.384 124.612 119.914 0.524 0.000 2.439 127 V HA -0.004 4.116 4.120 0.000 0.000 0.271 127 V C 0.591 176.859 176.094 0.290 0.000 1.040 127 V CA -0.329 62.156 62.300 0.309 0.000 1.002 127 V CB 0.544 32.423 31.823 0.093 0.000 1.000 127 V HN 0.401 nan 8.190 nan 0.000 0.477 128 V N 7.003 126.997 119.914 0.133 0.000 2.498 128 V HA 0.306 4.426 4.120 0.000 0.000 0.279 128 V C 0.432 176.616 176.094 0.150 0.000 1.048 128 V CA 0.096 62.376 62.300 -0.034 0.000 0.967 128 V CB 0.864 32.542 31.823 -0.240 0.000 0.988 128 V HN 0.943 nan 8.190 nan 0.000 0.473 129 F N 1.797 121.721 119.950 -0.045 0.000 2.974 129 F HA 0.790 5.317 4.527 -0.000 0.000 0.357 129 F C 0.329 175.986 175.800 -0.239 0.000 1.114 129 F CA 0.118 58.096 58.000 -0.037 0.000 1.099 129 F CB 0.212 39.169 39.000 -0.071 0.000 1.205 129 F HN 0.628 nan 8.300 nan 0.000 0.535 130 G N 0.672 109.024 108.800 -0.746 0.000 2.430 130 G HA2 0.497 4.457 3.960 0.000 0.000 0.300 130 G HA3 0.497 4.457 3.960 0.000 0.000 0.300 130 G C -2.311 172.176 174.900 -0.688 0.000 1.330 130 G CA -0.997 43.401 45.100 -1.170 0.000 0.813 130 G HN 0.274 nan 8.290 nan 0.000 0.487 131 K N -0.392 119.650 120.400 -0.598 0.000 2.557 131 K HA 0.533 4.853 4.320 0.000 0.000 0.261 131 K C -0.745 175.806 176.600 -0.081 0.000 0.932 131 K CA -0.694 55.487 56.287 -0.178 0.000 0.829 131 K CB 2.612 35.139 32.500 0.046 0.000 1.358 131 K HN 0.443 nan 8.250 nan 0.000 0.430 132 V N 5.062 124.967 119.914 -0.016 0.000 2.599 132 V HA -0.016 4.104 4.120 0.000 0.000 0.300 132 V C 0.970 176.985 176.094 -0.132 0.000 1.034 132 V CA 0.467 62.681 62.300 -0.144 0.000 1.115 132 V CB 1.061 32.793 31.823 -0.150 0.000 0.934 132 V HN 0.762 nan 8.190 nan 0.000 0.485 133 K N 2.732 123.026 120.400 -0.177 0.000 2.240 133 K HA 0.304 4.624 4.320 0.000 0.000 0.202 133 K C 0.453 176.987 176.600 -0.109 0.000 1.053 133 K CA 0.612 56.834 56.287 -0.109 0.000 0.973 133 K CB 0.554 33.004 32.500 -0.084 0.000 0.924 133 K HN 0.717 nan 8.250 nan 0.000 0.477 134 E N -1.051 119.057 120.200 -0.154 0.000 2.317 134 E HA 0.422 4.772 4.350 0.000 0.000 0.270 134 E C -0.473 176.035 176.600 -0.154 0.000 0.885 134 E CA -0.260 56.068 56.400 -0.120 0.000 0.760 134 E CB 2.099 31.741 29.700 -0.096 0.000 1.227 134 E HN 0.312 nan 8.360 nan 0.000 0.434 135 G N 1.864 110.601 108.800 -0.106 0.000 2.131 135 G HA2 -0.277 3.683 3.960 0.000 0.000 0.223 135 G HA3 -0.277 3.683 3.960 0.000 0.000 0.223 135 G C 0.638 175.481 174.900 -0.095 0.000 0.990 135 G CA 0.412 45.453 45.100 -0.099 0.000 0.671 135 G HN 0.513 nan 8.290 nan 0.000 0.521 136 M N 1.942 121.491 119.600 -0.084 0.000 2.279 136 M HA -0.001 4.479 4.480 0.000 0.000 0.264 136 M C 2.310 178.590 176.300 -0.034 0.000 1.062 136 M CA 2.296 57.561 55.300 -0.058 0.000 1.099 136 M CB -0.430 32.144 32.600 -0.043 0.000 1.394 136 M HN 0.510 nan 8.290 nan 0.000 0.426 137 N N 0.213 118.895 118.700 -0.031 0.000 2.381 137 N HA -0.155 4.585 4.740 0.000 0.000 0.182 137 N C 1.343 176.844 175.510 -0.014 0.000 1.025 137 N CA 1.358 54.397 53.050 -0.019 0.000 0.888 137 N CB -0.785 37.693 38.487 -0.015 0.000 0.965 137 N HN 0.358 nan 8.380 nan 0.000 0.438 138 I N 0.726 121.285 120.570 -0.018 0.000 2.333 138 I HA -0.067 4.103 4.170 0.000 0.000 0.246 138 I C 2.284 178.394 176.117 -0.011 0.000 1.106 138 I CA 0.363 61.660 61.300 -0.005 0.000 1.411 138 I CB -1.024 36.974 38.000 -0.005 0.000 1.082 138 I HN -0.053 nan 8.210 nan 0.000 0.420 139 V N 1.160 121.060 119.914 -0.024 0.000 2.287 139 V HA -0.279 3.841 4.120 0.000 0.000 0.248 139 V C 2.456 178.543 176.094 -0.012 0.000 1.053 139 V CA 1.773 64.060 62.300 -0.021 0.000 1.027 139 V CB -0.769 31.055 31.823 0.002 0.000 0.646 139 V HN 0.411 nan 8.190 nan 0.000 0.447 140 E N 0.087 120.281 120.200 -0.010 0.000 2.130 140 E HA -0.254 4.096 4.350 0.000 0.000 0.196 140 E C 2.262 178.840 176.600 -0.036 0.000 0.998 140 E CA 1.408 57.800 56.400 -0.015 0.000 0.806 140 E CB -0.320 29.373 29.700 -0.013 0.000 0.738 140 E HN 0.637 nan 8.360 nan 0.000 0.459 141 A N 0.580 123.384 122.820 -0.026 0.000 1.968 141 A HA -0.126 4.194 4.320 0.000 0.000 0.217 141 A C 2.078 179.651 177.584 -0.018 0.000 1.169 141 A CA 1.000 53.014 52.037 -0.037 0.000 0.638 141 A CB -0.306 18.712 19.000 0.030 0.000 0.812 141 A HN 0.137 nan 8.150 nan 0.000 0.446 142 M N -1.037 118.597 119.600 0.057 0.000 2.175 142 M HA -0.148 4.332 4.480 0.000 0.000 0.264 142 M C 2.071 178.423 176.300 0.088 0.000 1.063 142 M CA 1.594 56.985 55.300 0.153 0.000 1.119 142 M CB -0.306 32.279 32.600 -0.024 0.000 1.377 142 M HN 0.555 nan 8.290 nan 0.000 0.415 143 E N 0.341 120.534 120.200 -0.010 0.000 2.160 143 E HA -0.229 4.121 4.350 0.000 0.000 0.195 143 E C 1.819 178.362 176.600 -0.095 0.000 0.991 143 E CA 1.119 57.505 56.400 -0.023 0.000 0.810 143 E CB 0.162 29.854 29.700 -0.015 0.000 0.742 143 E HN 0.237 nan 8.360 nan 0.000 0.466 144 R N -0.603 119.737 120.500 -0.266 0.000 2.237 144 R HA -0.089 4.251 4.340 0.000 0.000 0.219 144 R C 1.311 177.299 176.300 -0.519 0.000 1.080 144 R CA 0.765 56.601 56.100 -0.440 0.000 0.995 144 R CB -0.337 29.578 30.300 -0.643 0.000 0.875 144 R HN 0.213 nan 8.270 nan 0.000 0.462 145 F N -1.227 118.729 119.950 0.011 0.000 2.765 145 F HA 0.355 4.882 4.527 0.000 0.000 0.302 145 F C 1.605 177.419 175.800 0.024 0.000 1.111 145 F CA -0.123 57.887 58.000 0.017 0.000 1.359 145 F CB -0.358 38.652 39.000 0.016 0.000 1.097 145 F HN -0.052 nan 8.300 nan 0.000 0.577 146 G N -0.267 108.605 108.800 0.120 0.000 2.531 146 G HA2 0.553 4.513 3.960 0.000 0.000 0.281 146 G HA3 0.553 4.513 3.960 0.000 0.000 0.281 146 G C -0.578 174.364 174.900 0.070 0.000 1.382 146 G CA -0.026 45.134 45.100 0.099 0.000 1.045 146 G HN 0.210 nan 8.290 nan 0.000 0.533 147 S N -2.446 113.292 115.700 0.065 0.000 2.615 147 S HA 0.406 4.876 4.470 0.000 0.000 0.269 147 S C 0.909 175.543 174.600 0.057 0.000 1.161 147 S CA -0.586 57.646 58.200 0.054 0.000 0.817 147 S CB 1.897 65.129 63.200 0.053 0.000 1.131 147 S HN 0.494 nan 8.310 nan 0.000 0.467 148 R N 1.191 121.719 120.500 0.046 0.000 2.134 148 R HA -0.167 4.173 4.340 0.000 0.000 0.248 148 R C 1.257 177.588 176.300 0.052 0.000 1.143 148 R CA 2.279 58.405 56.100 0.043 0.000 0.957 148 R CB -1.458 28.856 30.300 0.023 0.000 0.867 148 R HN 0.776 nan 8.270 nan 0.000 0.441 149 N N -0.906 117.822 118.700 0.047 0.000 2.309 149 N HA -0.084 4.656 4.740 0.000 0.000 0.182 149 N C 1.338 176.882 175.510 0.058 0.000 1.018 149 N CA 1.559 54.638 53.050 0.047 0.000 0.876 149 N CB 0.012 38.524 38.487 0.043 0.000 0.972 149 N HN 0.558 nan 8.380 nan 0.000 0.434 150 G N 0.463 109.299 108.800 0.061 0.000 2.254 150 G HA2 -0.288 3.672 3.960 0.000 0.000 0.225 150 G HA3 -0.288 3.672 3.960 0.000 0.000 0.225 150 G C 0.243 175.176 174.900 0.054 0.000 1.003 150 G CA 0.140 45.271 45.100 0.052 0.000 0.622 150 G HN 0.416 nan 8.290 nan 0.000 0.507 151 K N 2.505 122.942 120.400 0.062 0.000 2.451 151 K HA 0.405 4.725 4.320 0.000 0.000 0.280 151 K C 1.012 177.661 176.600 0.082 0.000 1.020 151 K CA 0.649 56.978 56.287 0.070 0.000 1.008 151 K CB 0.158 32.695 32.500 0.062 0.000 0.917 151 K HN 0.417 nan 8.250 nan 0.000 0.478 152 T N 0.621 115.231 114.554 0.094 0.000 2.910 152 T HA 0.104 4.454 4.350 0.000 0.000 0.293 152 T C 1.046 175.811 174.700 0.107 0.000 1.015 152 T CA -0.519 61.651 62.100 0.117 0.000 1.094 152 T CB 1.521 70.462 68.868 0.122 0.000 0.968 152 T HN 0.560 nan 8.240 nan 0.000 0.521 153 S N 1.045 116.832 115.700 0.144 0.000 2.524 153 S HA 0.231 4.701 4.470 0.000 0.000 0.216 153 S C 0.417 175.060 174.600 0.071 0.000 0.987 153 S CA -0.233 58.041 58.200 0.123 0.000 0.909 153 S CB -0.230 63.072 63.200 0.171 0.000 0.781 153 S HN 0.745 nan 8.310 nan 0.000 0.521 154 K N 0.953 121.356 120.400 0.006 0.000 2.482 154 K HA 0.405 4.725 4.320 0.000 0.000 0.257 154 K C -1.199 175.343 176.600 -0.097 0.000 0.969 154 K CA -0.821 55.392 56.287 -0.123 0.000 0.842 154 K CB 1.984 34.257 32.500 -0.379 0.000 1.359 154 K HN 0.016 nan 8.250 nan 0.000 0.441 155 K N 2.868 123.224 120.400 -0.074 0.000 2.349 155 K HA 0.146 4.467 4.320 0.000 0.000 0.289 155 K C -0.573 176.006 176.600 -0.035 0.000 1.064 155 K CA -0.217 56.059 56.287 -0.019 0.000 0.947 155 K CB 0.343 32.840 32.500 -0.006 0.000 1.007 155 K HN 0.370 nan 8.250 nan 0.000 0.478 156 I N 5.431 126.021 120.570 0.034 0.000 2.312 156 I HA 0.165 4.335 4.170 0.000 0.000 0.290 156 I C 0.178 176.392 176.117 0.161 0.000 1.008 156 I CA -0.372 60.957 61.300 0.049 0.000 1.226 156 I CB 0.706 38.753 38.000 0.079 0.000 1.371 156 I HN 0.763 nan 8.210 nan 0.000 0.468 157 T N 3.780 118.412 114.554 0.130 0.000 2.907 157 T HA 0.679 5.029 4.350 0.000 0.000 0.292 157 T C -0.090 174.707 174.700 0.161 0.000 1.043 157 T CA -0.752 61.444 62.100 0.159 0.000 1.003 157 T CB 2.113 71.036 68.868 0.091 0.000 1.084 157 T HN 0.276 nan 8.240 nan 0.000 0.483 158 I N 2.498 123.148 120.570 0.134 0.000 2.260 158 I HA 0.317 4.487 4.170 0.000 0.000 0.297 158 I C 1.570 177.705 176.117 0.029 0.000 1.143 158 I CA -0.662 60.656 61.300 0.030 0.000 1.271 158 I CB 0.449 38.318 38.000 -0.220 0.000 1.461 158 I HN 0.960 nan 8.210 nan 0.000 0.530 159 A N 4.081 126.940 122.820 0.066 0.000 2.014 159 A HA -0.038 4.282 4.320 0.000 0.000 0.218 159 A C 0.700 178.323 177.584 0.065 0.000 1.163 159 A CA 1.228 53.302 52.037 0.063 0.000 0.652 159 A CB -0.057 18.985 19.000 0.069 0.000 0.808 159 A HN 0.649 nan 8.150 nan 0.000 0.449 160 D N -3.053 117.400 120.400 0.088 0.000 2.623 160 D HA 0.516 5.156 4.640 0.000 0.000 0.241 160 D C -1.283 175.046 176.300 0.048 0.000 1.241 160 D CA 0.252 54.312 54.000 0.100 0.000 0.788 160 D CB 1.845 42.776 40.800 0.219 0.000 1.413 160 D HN 0.504 nan 8.370 nan 0.000 0.429 161 C N 0.168 119.382 119.300 -0.143 0.000 3.312 161 C HA 1.100 5.560 4.460 0.000 0.000 0.332 161 C C 0.093 174.577 174.990 -0.843 0.000 1.340 161 C CA 0.044 58.733 59.018 -0.550 0.000 1.265 161 C CB 1.156 28.794 27.740 -0.170 0.000 1.563 161 C HN 0.890 nan 8.230 nan 0.000 0.471 162 G N 0.250 108.317 108.800 -1.222 0.000 2.336 162 G HA2 0.488 4.448 3.960 0.000 0.000 0.286 162 G HA3 0.488 4.448 3.960 0.000 0.000 0.286 162 G C -2.313 172.453 174.900 -0.223 0.000 1.269 162 G CA -0.319 44.483 45.100 -0.497 0.000 0.873 162 G HN 1.121 nan 8.290 nan 0.000 0.494 163 Q N -0.164 119.690 119.800 0.090 0.000 2.256 163 Q HA 0.720 5.060 4.340 0.000 0.000 0.257 163 Q C -0.011 176.161 176.000 0.286 0.000 0.936 163 Q CA -0.684 55.217 55.803 0.163 0.000 0.903 163 Q CB 1.537 30.323 28.738 0.079 0.000 1.263 163 Q HN 0.505 nan 8.270 nan 0.000 0.440 164 L N 1.973 123.351 121.223 0.258 0.000 2.657 164 L HA 0.355 4.695 4.340 0.000 0.000 0.152 164 L C 0.077 177.002 176.870 0.091 0.000 1.773 164 L CA -0.383 54.563 54.840 0.176 0.000 3.024 164 L CB 0.029 42.179 42.059 0.152 0.000 3.023 164 L HN 0.903 nan 8.230 nan 0.000 0.780 165 E N 0.000 120.233 120.200 0.055 0.000 2.725 165 E HA 0.000 4.350 4.350 0.000 0.000 0.291 165 E CA 0.000 56.420 56.400 0.034 0.000 0.976 165 E CB 0.000 29.723 29.700 0.037 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440