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 1x75_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQFKVYTYKX XSRYRLFVDV QSDIIDTPGR RMVIPLASAR LLSDKVSREL DATA SEQUENCE YPVVHIGDES WRMMTTDMAS VPVSVIGEEV ADLSHRENDI KNAINLMFWG DATA SEQUENCE I 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 0.000 176.358 176.300 0.096 0.000 1.140 1 M CA 0.000 55.374 55.300 0.123 0.000 0.988 1 M CB 0.000 32.677 32.600 0.128 0.000 1.302 2 Q N 1.289 121.064 119.800 -0.041 0.000 2.300 2 Q HA 0.188 4.527 4.340 -0.001 0.000 0.280 2 Q C -0.606 175.288 176.000 -0.177 0.000 1.033 2 Q CA 1.003 56.648 55.803 -0.263 0.000 0.903 2 Q CB 0.255 28.698 28.738 -0.492 0.000 1.195 2 Q HN 0.583 nan 8.270 nan 0.000 0.386 3 F N 0.487 120.466 119.950 0.049 0.000 2.656 3 F HA -0.269 4.258 4.527 -0.000 0.000 0.381 3 F C -0.221 175.554 175.800 -0.042 0.000 0.603 3 F CA 0.911 58.914 58.000 0.005 0.000 1.335 3 F CB -1.457 37.539 39.000 -0.007 0.000 1.836 3 F HN 0.519 nan 8.300 nan 0.000 0.290 4 K N 0.750 121.191 120.400 0.068 0.000 2.156 4 K HA 0.634 4.954 4.320 -0.001 0.000 0.271 4 K C -0.181 176.173 176.600 -0.410 0.000 0.995 4 K CA -0.647 55.522 56.287 -0.198 0.000 0.890 4 K CB 2.758 35.081 32.500 -0.295 0.000 1.073 4 K HN -0.002 nan 8.250 nan 0.000 0.454 5 V N 5.098 124.697 119.914 -0.525 0.000 2.370 5 V HA 0.349 4.468 4.120 -0.001 0.000 0.279 5 V C -1.245 174.338 176.094 -0.850 0.000 1.029 5 V CA -0.144 61.831 62.300 -0.543 0.000 0.870 5 V CB -0.077 31.528 31.823 -0.362 0.000 0.984 5 V HN 0.599 nan 8.190 nan 0.000 0.451 6 Y N 3.425 123.242 120.300 -0.805 0.000 2.782 6 Y HA 0.802 5.352 4.550 -0.000 0.000 0.329 6 Y C 0.867 176.246 175.900 -0.869 0.000 1.192 6 Y CA -0.848 56.738 58.100 -0.856 0.000 1.216 6 Y CB 1.230 39.076 38.460 -1.023 0.000 1.447 6 Y HN 0.566 nan 8.280 nan 0.000 0.616 7 T N -1.145 113.163 114.554 -0.410 0.000 2.901 7 T HA 0.450 4.800 4.350 -0.001 0.000 0.293 7 T C -1.711 172.972 174.700 -0.029 0.000 1.084 7 T CA -0.933 61.062 62.100 -0.175 0.000 1.008 7 T CB 0.841 69.698 68.868 -0.019 0.000 1.170 7 T HN 0.205 nan 8.240 nan 0.000 0.509 8 Y N 1.036 121.451 120.300 0.192 0.000 2.308 8 Y HA 0.663 5.212 4.550 -0.001 0.000 0.329 8 Y C 0.803 176.781 175.900 0.130 0.000 1.111 8 Y CA -0.196 58.043 58.100 0.231 0.000 1.179 8 Y CB 0.379 38.972 38.460 0.223 0.000 1.201 8 Y HN 1.017 nan 8.280 nan 0.000 0.483 13 R N 1.389 121.740 120.500 -0.248 0.000 1.252 13 R HA -0.254 4.086 4.340 -0.001 0.000 0.031 13 R C -0.870 175.243 176.300 -0.312 0.000 0.958 13 R CA 2.462 58.377 56.100 -0.308 0.000 1.965 13 R CB -2.114 27.950 30.300 -0.394 0.000 0.201 13 R HN 0.606 nan 8.270 nan 0.000 0.724 14 Y N -0.626 119.590 120.300 -0.139 0.000 2.352 14 Y HA 0.559 5.108 4.550 -0.001 0.000 0.326 14 Y C 1.772 177.770 175.900 0.164 0.000 1.166 14 Y CA 0.095 58.235 58.100 0.067 0.000 1.182 14 Y CB 1.108 39.690 38.460 0.203 0.000 1.216 14 Y HN 0.367 nan 8.280 nan 0.000 0.474 15 R N 1.282 122.087 120.500 0.510 0.000 2.100 15 R HA 0.253 4.593 4.340 -0.001 0.000 0.220 15 R C -0.252 176.286 176.300 0.396 0.000 1.091 15 R CA 1.298 57.655 56.100 0.429 0.000 0.986 15 R CB -0.428 30.165 30.300 0.488 0.000 0.888 15 R HN 0.460 nan 8.270 nan 0.000 0.444 16 L N -0.684 120.747 121.223 0.347 0.000 2.376 16 L HA 0.780 5.120 4.340 -0.001 0.000 0.258 16 L C -0.812 176.165 176.870 0.178 0.000 1.013 16 L CA -1.968 52.897 54.840 0.043 0.000 0.822 16 L CB 2.160 43.961 42.059 -0.431 0.000 1.388 16 L HN 0.513 nan 8.230 nan 0.000 0.413 17 F N -0.449 119.428 119.950 -0.122 0.000 2.631 17 F HA 0.864 5.391 4.527 -0.001 0.000 0.308 17 F C -1.416 174.348 175.800 -0.059 0.000 1.097 17 F CA -1.129 56.810 58.000 -0.102 0.000 0.952 17 F CB 1.481 40.351 39.000 -0.217 0.000 1.307 17 F HN 0.051 nan 8.300 nan 0.000 0.450 18 V N 2.064 122.178 119.914 0.333 0.000 2.398 18 V HA 0.216 4.336 4.120 -0.001 0.000 0.286 18 V C -0.625 175.663 176.094 0.322 0.000 1.026 18 V CA -0.598 61.840 62.300 0.229 0.000 0.868 18 V CB 1.260 33.158 31.823 0.124 0.000 0.982 18 V HN 0.811 nan 8.190 nan 0.000 0.443 19 D N 3.924 124.532 120.400 0.346 0.000 2.346 19 D HA 0.084 4.724 4.640 -0.001 0.000 0.260 19 D C 0.732 177.051 176.300 0.032 0.000 1.252 19 D CA 0.100 54.247 54.000 0.245 0.000 0.895 19 D CB 1.683 42.679 40.800 0.327 0.000 1.097 19 D HN 0.503 nan 8.370 nan 0.000 0.489 20 V N 1.707 121.612 119.914 -0.016 0.000 3.319 20 V HA 0.243 4.362 4.120 -0.001 0.000 0.317 20 V C 0.530 176.531 176.094 -0.154 0.000 1.411 20 V CA -0.499 61.735 62.300 -0.110 0.000 1.112 20 V CB -0.325 31.497 31.823 -0.001 0.000 1.031 20 V HN 0.449 nan 8.190 nan 0.000 0.448 21 Q N 1.387 121.109 119.800 -0.130 0.000 2.243 21 Q HA 0.422 4.762 4.340 -0.001 0.000 0.252 21 Q C 0.316 176.229 176.000 -0.144 0.000 0.909 21 Q CA -0.153 55.582 55.803 -0.114 0.000 0.922 21 Q CB 1.482 30.173 28.738 -0.078 0.000 1.215 21 Q HN 0.578 nan 8.270 nan 0.000 0.427 22 S N 2.705 118.336 115.700 -0.115 0.000 2.552 22 S HA -0.049 4.421 4.470 -0.001 0.000 0.289 22 S C 0.201 174.756 174.600 -0.075 0.000 1.304 22 S CA -0.266 57.874 58.200 -0.100 0.000 1.063 22 S CB 0.317 63.482 63.200 -0.058 0.000 0.848 22 S HN 0.686 nan 8.310 nan 0.000 0.499 23 D N 3.526 123.887 120.400 -0.065 0.000 2.378 23 D HA 0.051 4.690 4.640 -0.001 0.000 0.227 23 D C 0.673 176.959 176.300 -0.023 0.000 1.012 23 D CA 0.508 54.486 54.000 -0.036 0.000 0.905 23 D CB -0.001 40.788 40.800 -0.018 0.000 0.895 23 D HN 0.465 nan 8.370 nan 0.000 0.532 24 I N 0.407 120.962 120.570 -0.024 0.000 3.914 24 I HA 0.079 4.249 4.170 -0.001 0.000 0.333 24 I C -0.565 175.540 176.117 -0.020 0.000 1.449 24 I CA 0.079 61.369 61.300 -0.016 0.000 1.135 24 I CB 0.531 38.526 38.000 -0.010 0.000 1.073 24 I HN -0.210 nan 8.210 nan 0.000 0.401 25 I N 0.783 121.337 120.570 -0.027 0.000 2.468 25 I HA 0.249 4.419 4.170 -0.001 0.000 0.284 25 I C -0.449 175.649 176.117 -0.031 0.000 1.038 25 I CA -0.527 60.756 61.300 -0.029 0.000 1.083 25 I CB 1.538 39.517 38.000 -0.035 0.000 1.223 25 I HN -0.049 nan 8.210 nan 0.000 0.443 26 D N 4.727 125.111 120.400 -0.026 0.000 2.280 26 D HA 0.207 4.847 4.640 -0.001 0.000 0.243 26 D C 1.013 177.295 176.300 -0.030 0.000 1.129 26 D CA 0.108 54.091 54.000 -0.027 0.000 0.848 26 D CB 2.092 42.879 40.800 -0.021 0.000 1.107 26 D HN 0.631 nan 8.370 nan 0.000 0.471 27 T N -0.379 114.154 114.554 -0.035 0.000 3.010 27 T HA 0.128 4.477 4.350 -0.001 0.000 0.252 27 T C -1.785 172.895 174.700 -0.033 0.000 1.047 27 T CA -0.190 61.888 62.100 -0.037 0.000 1.140 27 T CB -0.407 68.434 68.868 -0.045 0.000 0.885 27 T HN 0.522 nan 8.240 nan 0.000 0.464 28 P HA -0.055 nan 4.420 nan 0.000 0.204 28 P C 0.684 177.964 177.300 -0.032 0.000 1.009 28 P CA 1.158 64.239 63.100 -0.031 0.000 0.789 28 P CB -1.132 30.554 31.700 -0.024 0.000 0.530 29 G N 2.066 110.843 108.800 -0.037 0.000 2.279 29 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.223 29 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.223 29 G C 0.326 175.197 174.900 -0.048 0.000 1.015 29 G CA 0.399 45.477 45.100 -0.036 0.000 0.621 29 G HN 0.839 nan 8.290 nan 0.000 0.506 30 R N -0.562 119.906 120.500 -0.053 0.000 2.810 30 R HA 0.896 5.235 4.340 -0.001 0.000 0.245 30 R C -0.192 176.059 176.300 -0.082 0.000 1.168 30 R CA -0.831 55.229 56.100 -0.067 0.000 1.096 30 R CB 1.277 31.543 30.300 -0.057 0.000 1.259 30 R HN 0.175 nan 8.270 nan 0.000 0.518 31 R N 0.637 121.077 120.500 -0.100 0.000 3.070 31 R HA 0.149 4.489 4.340 -0.001 0.000 0.249 31 R C -1.544 174.683 176.300 -0.122 0.000 1.124 31 R CA -0.275 55.761 56.100 -0.107 0.000 1.111 31 R CB 0.954 31.177 30.300 -0.127 0.000 1.268 31 R HN 0.427 nan 8.270 nan 0.000 0.466 32 M N 3.902 123.448 119.600 -0.090 0.000 2.200 32 M HA 0.419 4.898 4.480 -0.001 0.000 0.355 32 M C -0.696 175.560 176.300 -0.074 0.000 1.283 32 M CA -0.207 55.046 55.300 -0.078 0.000 1.124 32 M CB 1.129 33.697 32.600 -0.053 0.000 1.625 32 M HN 0.440 nan 8.290 nan 0.000 0.463 33 V N 5.116 124.976 119.914 -0.091 0.000 3.130 33 V HA 0.587 4.707 4.120 -0.001 0.000 0.310 33 V C -0.576 175.516 176.094 -0.002 0.000 1.158 33 V CA -0.802 61.458 62.300 -0.066 0.000 1.029 33 V CB 3.086 34.701 31.823 -0.347 0.000 1.057 33 V HN 0.684 nan 8.190 nan 0.000 0.436 34 I N 4.297 124.908 120.570 0.067 0.000 2.439 34 I HA 0.351 4.520 4.170 -0.001 0.000 0.283 34 I C -2.537 173.622 176.117 0.070 0.000 1.023 34 I CA -1.821 59.516 61.300 0.061 0.000 1.100 34 I CB 2.503 40.546 38.000 0.070 0.000 1.238 34 I HN 0.417 nan 8.210 nan 0.000 0.445 35 P HA 0.100 nan 4.420 nan 0.000 0.266 35 P C -0.948 176.261 177.300 -0.152 0.000 1.195 35 P CA 0.040 63.075 63.100 -0.107 0.000 0.768 35 P CB 1.027 32.411 31.700 -0.526 0.000 0.838 36 L N 2.377 123.601 121.223 0.002 0.000 2.272 36 L HA 0.577 4.917 4.340 -0.001 0.000 0.289 36 L C 0.699 177.798 176.870 0.381 0.000 1.032 36 L CA -0.753 54.188 54.840 0.167 0.000 0.810 36 L CB 1.338 43.459 42.059 0.105 0.000 1.205 36 L HN 0.379 nan 8.230 nan 0.000 0.422 37 A N 2.407 125.431 122.820 0.341 0.000 2.324 37 A HA 0.521 4.841 4.320 -0.001 0.000 0.330 37 A C 0.038 177.732 177.584 0.182 0.000 1.165 37 A CA -0.447 51.800 52.037 0.349 0.000 0.813 37 A CB 1.504 20.663 19.000 0.265 0.000 1.197 37 A HN 0.587 nan 8.150 nan 0.000 0.484 38 S N 1.254 116.889 115.700 -0.110 0.000 2.544 38 S HA 0.264 4.734 4.470 -0.001 0.000 0.290 38 S C 1.581 176.023 174.600 -0.263 0.000 1.276 38 S CA 0.141 58.001 58.200 -0.566 0.000 1.075 38 S CB 0.228 63.118 63.200 -0.517 0.000 0.849 38 S HN 1.444 nan 8.310 nan 0.000 0.494 39 A N 6.146 128.798 122.820 -0.280 0.000 1.892 39 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 39 A C 2.442 179.970 177.584 -0.093 0.000 1.188 39 A CA 2.429 54.396 52.037 -0.116 0.000 0.631 39 A CB -1.517 17.433 19.000 -0.085 0.000 0.822 39 A HN 1.151 nan 8.150 nan 0.000 0.447 40 R N -1.113 119.313 120.500 -0.123 0.000 2.119 40 R HA -0.044 4.296 4.340 -0.001 0.000 0.246 40 R C 2.539 178.800 176.300 -0.065 0.000 1.146 40 R CA 2.635 58.684 56.100 -0.085 0.000 0.962 40 R CB -2.284 27.960 30.300 -0.094 0.000 0.863 40 R HN 1.378 nan 8.270 nan 0.000 0.442 41 L N -0.552 120.629 121.223 -0.069 0.000 2.551 41 L HA 0.376 4.716 4.340 -0.001 0.000 0.230 41 L C 1.201 178.049 176.870 -0.036 0.000 1.163 41 L CA 1.613 56.428 54.840 -0.043 0.000 0.826 41 L CB -1.159 40.886 42.059 -0.023 0.000 0.943 41 L HN 0.404 nan 8.230 nan 0.000 0.452 42 L N -1.355 119.842 121.223 -0.044 0.000 2.309 42 L HA 0.770 5.110 4.340 -0.001 0.000 0.261 42 L C 0.670 177.513 176.870 -0.045 0.000 1.021 42 L CA -0.461 54.347 54.840 -0.053 0.000 0.823 42 L CB 1.675 43.693 42.059 -0.069 0.000 1.366 42 L HN 0.570 nan 8.230 nan 0.000 0.423 43 S N -1.763 113.909 115.700 -0.047 0.000 2.554 43 S HA 0.437 4.907 4.470 -0.001 0.000 0.278 43 S C 0.884 175.469 174.600 -0.024 0.000 1.242 43 S CA 0.154 58.334 58.200 -0.032 0.000 1.051 43 S CB 0.948 64.130 63.200 -0.030 0.000 0.986 43 S HN 0.982 nan 8.310 nan 0.000 0.502 44 D N 1.130 121.522 120.400 -0.012 0.000 2.411 44 D HA 0.040 4.680 4.640 -0.001 0.000 0.226 44 D C 1.782 178.084 176.300 0.004 0.000 0.988 44 D CA 1.482 55.481 54.000 -0.001 0.000 0.938 44 D CB -0.961 39.840 40.800 0.002 0.000 0.883 44 D HN 0.843 nan 8.370 nan 0.000 0.525 45 K N -0.060 120.338 120.400 -0.004 0.000 2.116 45 K HA 0.363 4.683 4.320 -0.001 0.000 0.203 45 K C 1.551 178.157 176.600 0.009 0.000 1.052 45 K CA 0.645 56.933 56.287 0.002 0.000 0.952 45 K CB -0.872 nan 32.500 nan 0.000 0.729 45 K HN 0.484 nan 8.250 nan 0.000 0.446 46 V N 2.552 122.462 119.914 -0.007 0.000 2.644 46 V HA -0.009 4.111 4.120 -0.001 0.000 0.305 46 V C 0.922 177.060 176.094 0.074 0.000 1.053 46 V CA -0.147 62.152 62.300 -0.002 0.000 1.186 46 V CB 0.627 32.388 31.823 -0.102 0.000 0.895 46 V HN 0.561 nan 8.190 nan 0.000 0.490 47 S N 4.576 120.361 115.700 0.142 0.000 2.811 47 S HA -0.014 4.456 4.470 -0.001 0.000 0.325 47 S C 1.254 175.958 174.600 0.174 0.000 1.224 47 S CA -0.042 58.252 58.200 0.158 0.000 1.125 47 S CB -0.258 63.049 63.200 0.179 0.000 0.867 47 S HN 0.686 nan 8.310 nan 0.000 0.512 48 R N 2.915 123.480 120.500 0.109 0.000 2.319 48 R HA 0.039 4.379 4.340 -0.001 0.000 0.204 48 R C 1.062 177.408 176.300 0.078 0.000 0.954 48 R CA 0.362 56.522 56.100 0.101 0.000 1.066 48 R CB 0.145 30.488 30.300 0.072 0.000 0.991 48 R HN 0.563 nan 8.270 nan 0.000 0.486 49 E N 0.103 120.343 120.200 0.068 0.000 2.079 49 E HA -0.064 4.286 4.350 -0.001 0.000 0.191 49 E C 1.376 177.972 176.600 -0.005 0.000 0.961 49 E CA 0.562 56.981 56.400 0.031 0.000 0.823 49 E CB 0.005 29.720 29.700 0.025 0.000 0.789 49 E HN 0.046 nan 8.360 nan 0.000 0.459 50 L N -0.865 120.335 121.223 -0.039 0.000 2.202 50 L HA 0.101 4.440 4.340 -0.001 0.000 0.205 50 L C -0.051 176.607 176.870 -0.354 0.000 1.083 50 L CA 1.266 55.960 54.840 -0.242 0.000 0.790 50 L CB 0.112 41.951 42.059 -0.366 0.000 0.942 50 L HN 0.072 nan 8.230 nan 0.000 0.452 51 Y N 1.827 122.143 120.300 0.027 0.000 2.836 51 Y HA 0.412 4.962 4.550 -0.000 0.000 0.359 51 Y C -2.147 173.778 175.900 0.042 0.000 1.060 51 Y CA -3.102 55.019 58.100 0.034 0.000 1.161 51 Y CB -0.378 38.102 38.460 0.032 0.000 1.225 51 Y HN 0.101 nan 8.280 nan 0.000 0.621 52 P HA -0.011 nan 4.420 nan 0.000 0.267 52 P C -0.180 177.194 177.300 0.123 0.000 1.200 52 P CA 0.295 63.458 63.100 0.105 0.000 0.772 52 P CB 2.007 33.746 31.700 0.064 0.000 0.855 53 V N 3.639 123.619 119.914 0.110 0.000 2.472 53 V HA 0.418 4.538 4.120 -0.001 0.000 0.290 53 V C 0.623 176.798 176.094 0.135 0.000 1.037 53 V CA -0.489 61.889 62.300 0.130 0.000 0.908 53 V CB 1.663 33.554 31.823 0.112 0.000 0.985 53 V HN 0.516 nan 8.190 nan 0.000 0.454 54 V N 1.210 121.234 119.914 0.183 0.000 2.888 54 V HA 0.600 4.720 4.120 -0.001 0.000 0.309 54 V C -0.892 175.365 176.094 0.272 0.000 1.114 54 V CA -0.932 61.482 62.300 0.190 0.000 0.940 54 V CB 1.706 33.603 31.823 0.123 0.000 1.021 54 V HN 0.906 nan 8.190 nan 0.000 0.426 55 H N 3.540 122.722 119.070 0.186 0.000 2.562 55 H HA 0.770 5.326 4.556 -0.000 0.000 0.314 55 H C -0.854 174.576 175.328 0.169 0.000 1.079 55 H CA -0.499 55.672 56.048 0.205 0.000 1.349 55 H CB 1.130 30.973 29.762 0.134 0.000 1.432 55 H HN 0.787 nan 8.280 nan 0.000 0.479 56 I N 6.159 126.596 120.570 -0.222 0.000 2.497 56 I HA 0.325 4.495 4.170 -0.001 0.000 0.284 56 I C 0.843 176.849 176.117 -0.186 0.000 1.060 56 I CA 0.030 61.212 61.300 -0.198 0.000 1.071 56 I CB 1.473 39.234 38.000 -0.397 0.000 1.216 56 I HN 0.991 nan 8.210 nan 0.000 0.442 57 G N 4.498 113.237 108.800 -0.102 0.000 2.609 57 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.288 57 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.288 57 G C 0.327 175.261 174.900 0.057 0.000 1.211 57 G CA 0.687 45.784 45.100 -0.005 0.000 0.963 57 G HN 0.669 nan 8.290 nan 0.000 0.541 58 D N 1.107 121.545 120.400 0.063 0.000 2.503 58 D HA 0.567 5.206 4.640 -0.001 0.000 0.218 58 D C 0.587 176.959 176.300 0.120 0.000 1.183 58 D CA 1.292 55.380 54.000 0.148 0.000 0.827 58 D CB 0.170 nan 40.800 nan 0.000 1.034 58 D HN 0.778 nan 8.370 nan 0.000 0.510 59 E N -0.765 119.433 120.200 -0.002 0.000 2.416 59 E HA 0.609 4.959 4.350 -0.001 0.000 0.273 59 E C -1.065 175.480 176.600 -0.092 0.000 0.935 59 E CA -0.787 55.591 56.400 -0.037 0.000 0.784 59 E CB 2.276 31.886 29.700 -0.150 0.000 1.301 59 E HN 0.080 nan 8.360 nan 0.000 0.454 60 S N 0.619 116.247 115.700 -0.119 0.000 2.541 60 S HA 0.484 4.954 4.470 -0.001 0.000 0.283 60 S C -1.327 173.118 174.600 -0.258 0.000 1.196 60 S CA -0.674 57.530 58.200 0.007 0.000 1.062 60 S CB 0.363 63.607 63.200 0.073 0.000 1.009 60 S HN 0.273 nan 8.310 nan 0.000 0.502 61 W N 1.494 122.803 121.300 0.015 0.000 2.781 61 W HA 0.602 5.261 4.660 -0.000 0.000 0.345 61 W C 0.080 176.624 176.519 0.042 0.000 1.085 61 W CA -0.892 56.468 57.345 0.025 0.000 1.198 61 W CB 0.764 30.232 29.460 0.012 0.000 1.423 61 W HN 0.203 nan 8.180 nan 0.000 0.532 62 R N 2.011 122.660 120.500 0.249 0.000 2.445 62 R HA 0.493 4.832 4.340 -0.001 0.000 0.308 62 R C -0.605 175.814 176.300 0.198 0.000 0.961 62 R CA -1.048 55.162 56.100 0.183 0.000 0.862 62 R CB 1.649 32.017 30.300 0.113 0.000 1.144 62 R HN 0.566 nan 8.270 nan 0.000 0.447 63 M N 4.127 123.837 119.600 0.183 0.000 2.143 63 M HA 0.222 4.702 4.480 -0.001 0.000 0.348 63 M C 0.474 176.885 176.300 0.185 0.000 1.375 63 M CA -0.079 55.309 55.300 0.148 0.000 1.124 63 M CB 0.761 33.432 32.600 0.118 0.000 1.669 63 M HN 0.112 nan 8.290 nan 0.000 0.469 64 M N 2.938 122.604 119.600 0.109 0.000 3.759 64 M HA 0.069 4.549 4.480 -0.001 0.000 0.190 64 M C 1.176 177.560 176.300 0.140 0.000 1.478 64 M CA 0.320 55.715 55.300 0.157 0.000 1.691 64 M CB -1.783 30.808 32.600 -0.015 0.000 1.113 64 M HN 0.652 nan 8.290 nan 0.000 0.542 65 T N 0.797 115.422 114.554 0.117 0.000 2.684 65 T HA -0.196 4.154 4.350 -0.001 0.000 0.267 65 T C 1.746 176.444 174.700 -0.004 0.000 1.032 65 T CA 2.559 64.652 62.100 -0.012 0.000 1.155 65 T CB -0.388 68.364 68.868 -0.194 0.000 0.857 65 T HN 0.703 nan 8.240 nan 0.000 0.457 66 T N -0.244 114.343 114.554 0.054 0.000 3.113 66 T HA -0.021 4.329 4.350 -0.001 0.000 0.263 66 T C 1.133 175.892 174.700 0.099 0.000 1.143 66 T CA 0.715 62.859 62.100 0.072 0.000 1.090 66 T CB -0.061 68.910 68.868 0.172 0.000 0.922 66 T HN 0.300 nan 8.240 nan 0.000 0.521 67 D N 0.447 120.914 120.400 0.111 0.000 2.363 67 D HA 0.193 4.832 4.640 -0.001 0.000 0.214 67 D C 0.616 176.969 176.300 0.088 0.000 1.093 67 D CA -0.177 53.894 54.000 0.119 0.000 0.837 67 D CB 0.036 40.926 40.800 0.149 0.000 0.948 67 D HN 0.453 nan 8.370 nan 0.000 0.507 68 M N 1.622 121.265 119.600 0.071 0.000 2.274 68 M HA 0.019 4.499 4.480 -0.001 0.000 0.377 68 M C -0.545 175.789 176.300 0.057 0.000 1.428 68 M CA 0.682 56.022 55.300 0.065 0.000 0.907 68 M CB 0.203 32.861 32.600 0.097 0.000 1.974 68 M HN 0.009 nan 8.290 nan 0.000 0.479 69 A N 3.978 126.814 122.820 0.027 0.000 2.612 69 A HA 0.565 4.885 4.320 -0.001 0.000 0.293 69 A C -0.953 176.605 177.584 -0.044 0.000 1.075 69 A CA -0.619 51.423 52.037 0.009 0.000 0.680 69 A CB 1.566 20.585 19.000 0.031 0.000 1.279 69 A HN 0.750 nan 8.150 nan 0.000 0.411 70 S N -0.127 115.545 115.700 -0.046 0.000 2.565 70 S HA 0.579 5.048 4.470 -0.001 0.000 0.274 70 S C -0.574 173.961 174.600 -0.108 0.000 1.309 70 S CA -0.226 57.926 58.200 -0.080 0.000 1.043 70 S CB 0.435 63.601 63.200 -0.057 0.000 0.939 70 S HN 1.206 nan 8.310 nan 0.000 0.504 71 V N 7.178 126.989 119.914 -0.172 0.000 2.588 71 V HA 0.517 4.636 4.120 -0.001 0.000 0.304 71 V C -2.168 173.840 176.094 -0.144 0.000 1.042 71 V CA -1.936 60.245 62.300 -0.200 0.000 0.877 71 V CB 2.234 33.782 31.823 -0.460 0.000 0.996 71 V HN 0.831 nan 8.190 nan 0.000 0.425 72 P HA 0.073 nan 4.420 nan 0.000 0.276 72 P C 1.138 178.407 177.300 -0.053 0.000 1.253 72 P CA 0.138 63.206 63.100 -0.053 0.000 0.766 72 P CB 1.471 33.156 31.700 -0.024 0.000 0.845 73 V N 2.384 122.263 119.914 -0.058 0.000 2.428 73 V HA -0.309 3.811 4.120 -0.001 0.000 0.255 73 V C 2.218 178.296 176.094 -0.025 0.000 1.080 73 V CA 2.533 64.799 62.300 -0.056 0.000 1.083 73 V CB -2.317 29.473 31.823 -0.055 0.000 0.665 73 V HN 0.605 nan 8.190 nan 0.000 0.461 74 S N 0.061 115.754 115.700 -0.011 0.000 2.442 74 S HA -0.089 4.381 4.470 -0.001 0.000 0.236 74 S C 1.710 176.330 174.600 0.033 0.000 1.007 74 S CA 1.536 59.741 58.200 0.009 0.000 0.965 74 S CB -0.516 62.689 63.200 0.009 0.000 0.773 74 S HN 0.558 nan 8.310 nan 0.000 0.504 75 V N 1.290 121.230 119.914 0.044 0.000 3.354 75 V HA 0.288 4.408 4.120 -0.001 0.000 0.258 75 V C 1.006 177.186 176.094 0.143 0.000 1.159 75 V CA 0.157 62.520 62.300 0.106 0.000 1.125 75 V CB -0.608 31.295 31.823 0.133 0.000 0.774 75 V HN 0.486 nan 8.190 nan 0.000 0.464 76 I N 1.416 122.038 120.570 0.088 0.000 2.587 76 I HA 0.182 4.351 4.170 -0.001 0.000 0.284 76 I C 1.439 177.591 176.117 0.057 0.000 1.134 76 I CA 0.485 61.846 61.300 0.102 0.000 1.410 76 I CB 0.481 38.464 38.000 -0.029 0.000 1.392 76 I HN 0.215 nan 8.210 nan 0.000 0.545 77 G N 4.552 113.394 108.800 0.070 0.000 3.311 77 G HA2 0.427 4.386 3.960 -0.001 0.000 0.169 77 G HA3 0.427 4.386 3.960 -0.001 0.000 0.169 77 G C 0.022 174.960 174.900 0.063 0.000 1.852 77 G CA 0.331 45.468 45.100 0.061 0.000 1.010 77 G HN 0.667 nan 8.290 nan 0.000 0.530 78 E N -0.234 119.998 120.200 0.054 0.000 2.195 78 E HA 0.524 4.874 4.350 -0.001 0.000 0.271 78 E C -0.321 176.296 176.600 0.029 0.000 0.923 78 E CA -0.705 55.730 56.400 0.060 0.000 0.790 78 E CB 1.130 nan 29.700 nan 0.000 1.155 78 E HN 0.552 nan 8.360 nan 0.000 0.402 79 E N 0.777 120.989 120.200 0.021 0.000 2.417 79 E HA 0.215 4.564 4.350 -0.001 0.000 0.261 79 E C -0.233 176.219 176.600 -0.247 0.000 1.000 79 E CA 0.112 56.349 56.400 -0.271 0.000 0.919 79 E CB 0.665 30.243 29.700 -0.203 0.000 0.955 79 E HN 0.343 nan 8.360 nan 0.000 0.455 80 V N 3.333 123.042 119.914 -0.342 0.000 3.432 80 V HA 0.425 4.544 4.120 -0.001 0.000 0.298 80 V C -0.028 175.926 176.094 -0.232 0.000 1.464 80 V CA 0.508 62.664 62.300 -0.240 0.000 1.046 80 V CB 0.132 31.818 31.823 -0.229 0.000 0.887 80 V HN 0.728 nan 8.190 nan 0.000 0.441 81 A N -0.171 122.483 122.820 -0.276 0.000 2.489 81 A HA 0.615 4.935 4.320 -0.001 0.000 0.293 81 A C -2.363 175.109 177.584 -0.188 0.000 1.004 81 A CA -0.355 51.563 52.037 -0.198 0.000 0.626 81 A CB 1.307 20.194 19.000 -0.189 0.000 1.345 81 A HN 0.034 nan 8.150 nan 0.000 0.447 82 D N 0.408 120.757 120.400 -0.085 0.000 2.696 82 D HA 0.593 5.233 4.640 -0.001 0.000 0.251 82 D C -0.656 175.694 176.300 0.085 0.000 1.188 82 D CA -0.209 53.781 54.000 -0.017 0.000 0.876 82 D CB 1.347 42.146 40.800 -0.002 0.000 1.334 82 D HN 0.377 nan 8.370 nan 0.000 0.540 83 L N 2.881 124.151 121.223 0.077 0.000 3.141 83 L HA 0.187 4.527 4.340 -0.001 0.000 0.267 83 L C 1.482 178.244 176.870 -0.180 0.000 1.281 83 L CA -0.159 54.690 54.840 0.014 0.000 1.037 83 L CB 0.366 42.401 42.059 -0.039 0.000 1.407 83 L HN 0.225 nan 8.230 nan 0.000 0.566 84 S N -0.482 115.180 115.700 -0.062 0.000 2.442 84 S HA -0.144 4.326 4.470 -0.001 0.000 0.236 84 S C 1.819 176.187 174.600 -0.386 0.000 1.007 84 S CA 1.045 59.039 58.200 -0.343 0.000 0.965 84 S CB -0.328 62.831 63.200 -0.068 0.000 0.773 84 S HN 0.621 nan 8.310 nan 0.000 0.504 85 H N -0.143 118.797 119.070 -0.217 0.000 2.556 85 H HA 0.252 4.808 4.556 -0.001 0.000 0.268 85 H C 0.861 176.092 175.328 -0.162 0.000 0.996 85 H CA 0.288 56.239 56.048 -0.161 0.000 1.157 85 H CB -0.073 29.635 29.762 -0.091 0.000 1.355 85 H HN 0.137 nan 8.280 nan 0.000 0.597 86 R N 0.957 121.018 120.500 -0.731 0.000 2.543 86 R HA 0.079 4.419 4.340 -0.001 0.000 0.323 86 R C 1.622 177.684 176.300 -0.397 0.000 1.002 86 R CA 0.138 55.930 56.100 -0.513 0.000 1.106 86 R CB 0.346 30.346 30.300 -0.500 0.000 1.280 86 R HN 0.553 nan 8.270 nan 0.000 0.549 87 E N 1.490 121.340 120.200 -0.585 0.000 2.048 87 E HA -0.232 4.118 4.350 -0.001 0.000 0.202 87 E C 0.968 177.453 176.600 -0.192 0.000 1.021 87 E CA 1.602 57.601 56.400 -0.669 0.000 0.825 87 E CB 0.117 29.289 29.700 -0.879 0.000 0.756 87 E HN 0.158 nan 8.360 nan 0.000 0.454 88 N N 0.769 119.384 118.700 -0.143 0.000 2.289 88 N HA -0.140 4.599 4.740 -0.001 0.000 0.184 88 N C 1.281 176.774 175.510 -0.029 0.000 1.016 88 N CA 1.389 54.406 53.050 -0.054 0.000 0.872 88 N CB -0.264 38.192 38.487 -0.051 0.000 0.973 88 N HN 0.301 nan 8.380 nan 0.000 0.433 89 D N 0.834 121.204 120.400 -0.050 0.000 2.149 89 D HA 0.021 4.661 4.640 -0.001 0.000 0.201 89 D C 2.116 178.424 176.300 0.014 0.000 0.972 89 D CA 0.348 54.336 54.000 -0.020 0.000 0.835 89 D CB -0.115 40.664 40.800 -0.034 0.000 0.966 89 D HN 0.286 nan 8.370 nan 0.000 0.476 90 I N 0.663 121.252 120.570 0.030 0.000 2.252 90 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 90 I C 2.212 178.404 176.117 0.126 0.000 1.102 90 I CA 0.846 62.208 61.300 0.103 0.000 1.385 90 I CB -0.024 38.104 38.000 0.213 0.000 1.064 90 I HN -0.119 nan 8.210 nan 0.000 0.414 91 K N 0.117 120.595 120.400 0.130 0.000 2.365 91 K HA 0.005 4.325 4.320 -0.001 0.000 0.199 91 K C 1.592 178.242 176.600 0.083 0.000 1.045 91 K CA 0.654 57.014 56.287 0.122 0.000 0.962 91 K CB -0.620 31.949 32.500 0.115 0.000 0.759 91 K HN 0.447 nan 8.250 nan 0.000 0.469 92 N N 0.442 119.174 118.700 0.054 0.000 2.368 92 N HA 0.095 4.835 4.740 -0.001 0.000 0.176 92 N C 1.849 177.388 175.510 0.048 0.000 1.021 92 N CA 1.085 54.158 53.050 0.039 0.000 0.888 92 N CB -0.200 38.296 38.487 0.016 0.000 0.995 92 N HN 0.334 nan 8.380 nan 0.000 0.437 93 A N 1.924 124.769 122.820 0.040 0.000 1.845 93 A HA -0.081 4.238 4.320 -0.001 0.000 0.215 93 A C 2.281 179.885 177.584 0.034 0.000 1.195 93 A CA 0.975 53.013 52.037 0.003 0.000 0.616 93 A CB -0.758 18.241 19.000 -0.001 0.000 0.832 93 A HN 0.152 nan 8.150 nan 0.000 0.443 94 I N -0.373 120.269 120.570 0.120 0.000 2.127 94 I HA -0.300 3.869 4.170 -0.001 0.000 0.241 94 I C 2.497 178.854 176.117 0.400 0.000 1.075 94 I CA 1.988 63.442 61.300 0.256 0.000 1.334 94 I CB -0.624 37.544 38.000 0.280 0.000 1.040 94 I HN 0.469 nan 8.210 nan 0.000 0.405 95 N N 1.150 120.056 118.700 0.343 0.000 2.104 95 N HA -0.224 4.516 4.740 -0.001 0.000 0.190 95 N C 1.738 177.517 175.510 0.448 0.000 1.024 95 N CA 1.224 54.548 53.050 0.456 0.000 0.853 95 N CB -0.206 38.336 38.487 0.092 0.000 1.008 95 N HN 0.134 nan 8.380 nan 0.000 0.424 96 L N -0.077 121.263 121.223 0.195 0.000 2.265 96 L HA 0.021 4.361 4.340 -0.001 0.000 0.215 96 L C 2.086 178.961 176.870 0.008 0.000 1.117 96 L CA 1.298 56.198 54.840 0.100 0.000 0.782 96 L CB -0.488 41.584 42.059 0.022 0.000 0.914 96 L HN 0.376 nan 8.230 nan 0.000 0.441 97 M N -2.196 117.348 119.600 -0.094 0.000 2.236 97 M HA -0.062 4.418 4.480 -0.001 0.000 0.266 97 M C 1.303 177.222 176.300 -0.636 0.000 1.070 97 M CA 1.758 56.790 55.300 -0.447 0.000 1.137 97 M CB -0.095 32.064 32.600 -0.736 0.000 1.378 97 M HN 0.150 nan 8.290 nan 0.000 0.426 98 F N -2.652 117.273 119.950 -0.042 0.000 2.731 98 F HA 0.127 4.654 4.527 -0.000 0.000 0.298 98 F C 1.337 176.888 175.800 -0.415 0.000 1.106 98 F CA 0.171 57.974 58.000 -0.329 0.000 1.329 98 F CB -0.063 38.542 39.000 -0.658 0.000 1.100 98 F HN 0.254 nan 8.300 nan 0.000 0.592 99 W N -0.662 120.695 121.300 0.097 0.000 2.773 99 W HA 0.351 5.010 4.660 -0.001 0.000 0.297 99 W C 1.564 178.091 176.519 0.014 0.000 1.050 99 W CA 0.709 58.091 57.345 0.062 0.000 1.467 99 W CB 0.046 29.549 29.460 0.072 0.000 0.977 99 W HN 0.114 nan 8.180 nan 0.000 0.573 100 G N 2.059 110.962 108.800 0.172 0.000 2.189 100 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.267 100 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.267 100 G C 0.035 174.991 174.900 0.092 0.000 0.975 100 G CA 0.946 46.097 45.100 0.085 0.000 0.644 100 G HN 0.230 nan 8.290 nan 0.000 0.537 101 I N 0.000 120.650 120.570 0.133 0.000 2.984 101 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 101 I CA 0.000 61.346 61.300 0.077 0.000 1.566 101 I CB 0.000 38.039 38.000 0.066 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494