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 3fg9_1_E DATA FIRST_RESID 4 DATA SEQUENCE QKXQEPLVYR RILLTVDEDD NTSSERAFRY ATTLAHDYDV PLGICSVLES DATA SEQUENCE EDINIFDSLT PSKIQAKRKH VEDVVAEYVQ LAEQRGVNQV EPLVYEGGDV DATA SEQUENCE DDVILEQVIP EFKPDLLVTG ADTEFPHSKI AGAIGPRLAR KAPISVIVVR 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.990 176.000 -0.017 0.000 1.003 4 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 4 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 8 E N 3.845 124.026 120.200 -0.031 0.000 2.415 8 E HA 0.190 4.540 4.350 0.000 0.000 0.263 8 E C -2.209 174.359 176.600 -0.053 0.000 0.995 8 E CA -1.069 55.308 56.400 -0.039 0.000 0.915 8 E CB 0.604 30.278 29.700 -0.043 0.000 0.951 8 E HN -0.097 nan 8.360 nan 0.000 0.449 9 P HA 0.054 nan 4.420 nan 0.000 0.266 9 P C -1.048 176.180 177.300 -0.121 0.000 1.195 9 P CA 0.057 63.114 63.100 -0.071 0.000 0.768 9 P CB 0.400 32.070 31.700 -0.051 0.000 0.838 10 L N 3.563 124.686 121.223 -0.168 0.000 2.316 10 L HA 0.489 4.830 4.340 0.000 0.000 0.280 10 L C -1.252 175.391 176.870 -0.379 0.000 1.006 10 L CA -0.627 54.050 54.840 -0.272 0.000 0.836 10 L CB 1.089 42.971 42.059 -0.294 0.000 1.221 10 L HN 0.039 nan 8.230 nan 0.000 0.418 11 V N 4.899 124.566 119.914 -0.410 0.000 2.482 11 V HA 0.307 4.428 4.120 0.000 0.000 0.295 11 V C -0.730 175.137 176.094 -0.379 0.000 1.026 11 V CA -0.652 61.340 62.300 -0.513 0.000 0.856 11 V CB 1.425 32.936 31.823 -0.519 0.000 1.001 11 V HN 0.460 nan 8.190 nan 0.000 0.424 12 Y N 4.672 124.847 120.300 -0.209 0.000 2.610 12 Y HA 0.172 4.722 4.550 0.000 0.000 0.332 12 Y C 1.596 177.437 175.900 -0.097 0.000 1.201 12 Y CA 0.016 58.049 58.100 -0.112 0.000 1.465 12 Y CB 0.596 39.017 38.460 -0.064 0.000 1.283 12 Y HN 0.497 nan 8.280 nan 0.000 0.563 13 R N 1.490 122.046 120.500 0.093 0.000 2.173 13 R HA 0.123 4.463 4.340 0.000 0.000 0.208 13 R C 0.166 176.478 176.300 0.020 0.000 1.035 13 R CA 0.416 56.531 56.100 0.024 0.000 1.004 13 R CB -0.001 30.293 30.300 -0.010 0.000 0.917 13 R HN 0.578 nan 8.270 nan 0.000 0.462 14 R N 0.758 121.281 120.500 0.038 0.000 2.512 14 R HA 0.301 4.641 4.340 0.000 0.000 0.291 14 R C -1.370 174.995 176.300 0.109 0.000 1.097 14 R CA -0.371 55.733 56.100 0.008 0.000 0.940 14 R CB 0.982 31.171 30.300 -0.185 0.000 1.198 14 R HN -0.147 nan 8.270 nan 0.000 0.429 15 I N 5.305 125.988 120.570 0.189 0.000 2.377 15 I HA 0.339 4.510 4.170 0.000 0.000 0.293 15 I C -0.554 175.698 176.117 0.223 0.000 0.987 15 I CA -1.066 60.315 61.300 0.135 0.000 1.185 15 I CB 1.315 39.341 38.000 0.044 0.000 1.341 15 I HN 0.508 nan 8.210 nan 0.000 0.455 16 L N 7.705 129.003 121.223 0.124 0.000 2.319 16 L HA 0.534 4.874 4.340 0.000 0.000 0.281 16 L C -1.068 175.773 176.870 -0.048 0.000 1.005 16 L CA -0.502 54.340 54.840 0.004 0.000 0.828 16 L CB 1.382 43.467 42.059 0.044 0.000 1.227 16 L HN 0.487 nan 8.230 nan 0.000 0.415 17 L N 4.869 126.041 121.223 -0.086 0.000 2.275 17 L HA 0.613 4.953 4.340 0.000 0.000 0.288 17 L C -0.273 176.549 176.870 -0.079 0.000 1.046 17 L CA 0.460 55.256 54.840 -0.072 0.000 0.805 17 L CB 1.459 43.467 42.059 -0.086 0.000 1.193 17 L HN 0.706 nan 8.230 nan 0.000 0.426 18 T N 5.412 119.943 114.554 -0.038 0.000 2.767 18 T HA 0.641 4.992 4.350 0.000 0.000 0.284 18 T C -0.500 174.216 174.700 0.027 0.000 0.973 18 T CA -0.341 61.767 62.100 0.013 0.000 0.996 18 T CB 1.181 70.081 68.868 0.054 0.000 0.927 18 T HN 0.596 nan 8.240 nan 0.000 0.456 19 V N 0.891 120.841 119.914 0.060 0.000 2.914 19 V HA 0.909 5.029 4.120 0.000 0.000 0.314 19 V C -0.880 175.277 176.094 0.105 0.000 1.084 19 V CA -1.219 61.100 62.300 0.032 0.000 0.963 19 V CB 2.201 33.987 31.823 -0.063 0.000 1.025 19 V HN 0.829 nan 8.190 nan 0.000 0.432 20 D N 1.514 121.890 120.400 -0.039 0.000 2.627 20 D HA 0.324 4.964 4.640 0.000 0.000 0.259 20 D C 0.867 177.129 176.300 -0.063 0.000 1.164 20 D CA 0.066 53.981 54.000 -0.142 0.000 1.087 20 D CB 0.552 41.061 40.800 -0.486 0.000 1.217 20 D HN 0.663 nan 8.370 nan 0.000 0.630 21 E N -0.425 119.688 120.200 -0.144 0.000 2.435 21 E HA -0.072 4.279 4.350 0.000 0.000 0.195 21 E C -0.561 175.964 176.600 -0.126 0.000 1.029 21 E CA 0.112 56.376 56.400 -0.228 0.000 0.865 21 E CB -0.282 29.129 29.700 -0.480 0.000 0.833 21 E HN 0.445 nan 8.360 nan 0.000 0.510 22 D N 1.367 121.721 120.400 -0.076 0.000 2.304 22 D HA 0.107 4.747 4.640 0.000 0.000 0.250 22 D C -1.151 175.144 176.300 -0.009 0.000 1.107 22 D CA -0.373 53.605 54.000 -0.036 0.000 0.885 22 D CB 1.037 41.810 40.800 -0.045 0.000 1.192 22 D HN -0.134 nan 8.370 nan 0.000 0.436 23 D N 2.076 122.471 120.400 -0.008 0.000 2.454 23 D HA 0.250 4.890 4.640 0.000 0.000 0.225 23 D C -1.026 175.277 176.300 0.006 0.000 1.081 23 D CA -0.522 53.475 54.000 -0.004 0.000 0.864 23 D CB -0.033 40.744 40.800 -0.038 0.000 1.040 23 D HN 0.496 nan 8.370 nan 0.000 0.517 24 N N 0.108 118.821 118.700 0.022 0.000 2.831 24 N HA 0.334 5.074 4.740 0.000 0.000 0.276 24 N C 0.630 176.160 175.510 0.033 0.000 1.416 24 N CA -0.710 52.351 53.050 0.019 0.000 0.799 24 N CB 0.406 38.898 38.487 0.008 0.000 1.554 24 N HN -0.091 nan 8.380 nan 0.000 0.541 25 T N -0.678 113.892 114.554 0.027 0.000 2.746 25 T HA -0.170 4.181 4.350 0.000 0.000 0.267 25 T C 1.712 176.439 174.700 0.045 0.000 1.039 25 T CA 2.095 64.216 62.100 0.035 0.000 1.142 25 T CB -0.633 68.249 68.868 0.024 0.000 0.866 25 T HN 0.703 nan 8.240 nan 0.000 0.444 26 S N 1.923 117.644 115.700 0.035 0.000 2.383 26 S HA -0.124 4.347 4.470 0.000 0.000 0.227 26 S C 2.348 176.983 174.600 0.059 0.000 1.026 26 S CA 1.450 59.672 58.200 0.036 0.000 0.981 26 S CB -0.657 62.553 63.200 0.017 0.000 0.818 26 S HN 0.608 nan 8.310 nan 0.000 0.472 27 S N 1.724 117.465 115.700 0.067 0.000 2.383 27 S HA -0.120 4.350 4.470 0.000 0.000 0.227 27 S C 1.981 176.684 174.600 0.172 0.000 1.026 27 S CA 1.021 59.282 58.200 0.102 0.000 0.981 27 S CB -0.765 62.500 63.200 0.108 0.000 0.818 27 S HN 0.702 nan 8.310 nan 0.000 0.472 28 E N 1.643 121.937 120.200 0.157 0.000 2.051 28 E HA -0.202 4.148 4.350 0.000 0.000 0.192 28 E C 2.348 179.079 176.600 0.218 0.000 0.991 28 E CA 0.962 57.481 56.400 0.198 0.000 0.799 28 E CB -0.173 29.603 29.700 0.126 0.000 0.748 28 E HN 0.569 nan 8.360 nan 0.000 0.449 29 R N 0.043 120.630 120.500 0.146 0.000 2.096 29 R HA -0.080 4.261 4.340 0.000 0.000 0.235 29 R C 2.466 178.857 176.300 0.153 0.000 1.127 29 R CA 1.045 57.224 56.100 0.131 0.000 0.968 29 R CB -0.295 30.054 30.300 0.081 0.000 0.861 29 R HN 0.196 nan 8.270 nan 0.000 0.440 30 A N 0.874 123.779 122.820 0.140 0.000 1.877 30 A HA -0.204 4.116 4.320 0.000 0.000 0.216 30 A C 1.946 179.620 177.584 0.149 0.000 1.186 30 A CA 1.174 53.291 52.037 0.134 0.000 0.620 30 A CB -0.633 18.416 19.000 0.082 0.000 0.822 30 A HN 0.366 nan 8.150 nan 0.000 0.443 31 F N 0.736 120.699 119.950 0.021 0.000 2.134 31 F HA -0.154 4.373 4.527 0.000 0.000 0.299 31 F C 2.368 178.196 175.800 0.046 0.000 1.097 31 F CA 1.899 59.898 58.000 -0.002 0.000 1.264 31 F CB -0.256 38.785 39.000 0.070 0.000 1.001 31 F HN 0.120 nan 8.300 nan 0.000 0.479 32 R N -1.439 119.104 120.500 0.072 0.000 2.075 32 R HA -0.207 4.133 4.340 0.000 0.000 0.232 32 R C 2.171 178.446 176.300 -0.043 0.000 1.126 32 R CA 1.733 57.819 56.100 -0.024 0.000 0.963 32 R CB -0.997 29.368 30.300 0.109 0.000 0.858 32 R HN 0.428 nan 8.270 nan 0.000 0.435 33 Y N 1.323 121.592 120.300 -0.051 0.000 2.145 33 Y HA -0.187 4.364 4.550 0.001 0.000 0.286 33 Y C 2.279 178.142 175.900 -0.062 0.000 1.145 33 Y CA 1.251 59.331 58.100 -0.033 0.000 1.148 33 Y CB -0.537 37.919 38.460 -0.007 0.000 0.981 33 Y HN 0.037 nan 8.280 nan 0.000 0.507 34 A N -0.495 122.193 122.820 -0.219 0.000 1.902 34 A HA -0.214 4.106 4.320 0.000 0.000 0.217 34 A C 2.273 179.664 177.584 -0.323 0.000 1.181 34 A CA 2.693 54.557 52.037 -0.289 0.000 0.623 34 A CB -1.501 17.403 19.000 -0.160 0.000 0.818 34 A HN 0.620 nan 8.150 nan 0.000 0.443 35 T N -4.056 110.253 114.554 -0.408 0.000 2.985 35 T HA -0.053 4.297 4.350 0.000 0.000 0.266 35 T C 1.763 176.342 174.700 -0.201 0.000 1.076 35 T CA 1.710 63.595 62.100 -0.358 0.000 1.135 35 T CB -0.659 67.852 68.868 -0.595 0.000 0.890 35 T HN 0.288 nan 8.240 nan 0.000 0.480 36 T N 2.199 116.627 114.554 -0.210 0.000 2.737 36 T HA 0.068 4.418 4.350 0.000 0.000 0.265 36 T C 1.756 176.402 174.700 -0.091 0.000 1.038 36 T CA 1.080 63.112 62.100 -0.114 0.000 1.144 36 T CB -0.516 68.301 68.868 -0.084 0.000 0.866 36 T HN 0.173 nan 8.240 nan 0.000 0.434 37 L N 1.382 122.472 121.223 -0.221 0.000 1.989 37 L HA -0.040 4.300 4.340 0.000 0.000 0.211 37 L C 2.661 179.560 176.870 0.050 0.000 1.071 37 L CA 2.061 56.847 54.840 -0.089 0.000 0.749 37 L CB -0.975 40.888 42.059 -0.328 0.000 0.890 37 L HN 0.243 nan 8.230 nan 0.000 0.431 38 A N -1.700 121.104 122.820 -0.026 0.000 1.902 38 A HA -0.305 4.016 4.320 0.000 0.000 0.217 38 A C 2.257 179.862 177.584 0.036 0.000 1.181 38 A CA 1.878 53.929 52.037 0.022 0.000 0.623 38 A CB -1.025 17.972 19.000 -0.005 0.000 0.818 38 A HN 0.735 nan 8.150 nan 0.000 0.443 39 H N -0.049 118.985 119.070 -0.060 0.000 2.299 39 H HA -0.109 4.447 4.556 0.000 0.000 0.302 39 H C 1.521 176.800 175.328 -0.082 0.000 1.078 39 H CA 2.027 58.039 56.048 -0.060 0.000 1.323 39 H CB -0.126 29.590 29.762 -0.075 0.000 1.381 39 H HN 0.366 nan 8.280 nan 0.000 0.498 40 D N -0.565 119.767 120.400 -0.114 0.000 2.144 40 D HA -0.145 4.496 4.640 0.000 0.000 0.199 40 D C 1.214 177.249 176.300 -0.441 0.000 0.984 40 D CA 1.235 55.044 54.000 -0.319 0.000 0.834 40 D CB -0.183 40.386 40.800 -0.385 0.000 0.955 40 D HN 0.529 nan 8.370 nan 0.000 0.465 41 Y N -0.083 120.168 120.300 -0.082 0.000 2.449 41 Y HA 0.116 4.666 4.550 0.000 0.000 0.254 41 Y C 0.143 176.001 175.900 -0.071 0.000 1.140 41 Y CA -0.278 57.785 58.100 -0.063 0.000 1.272 41 Y CB 0.396 38.836 38.460 -0.034 0.000 1.114 41 Y HN -0.212 nan 8.280 nan 0.000 0.525 42 D N 0.839 121.244 120.400 0.008 0.000 2.828 42 D HA -0.136 4.505 4.640 0.000 0.000 0.241 42 D C -0.910 175.408 176.300 0.030 0.000 1.142 42 D CA 0.783 54.773 54.000 -0.017 0.000 0.755 42 D CB -0.971 39.801 40.800 -0.046 0.000 1.014 42 D HN 0.167 nan 8.370 nan 0.000 0.420 43 V N -1.833 118.112 119.914 0.051 0.000 2.914 43 V HA 0.933 5.053 4.120 0.000 0.000 0.314 43 V C -2.471 173.658 176.094 0.059 0.000 1.084 43 V CA -2.005 60.326 62.300 0.051 0.000 0.963 43 V CB 2.147 34.007 31.823 0.061 0.000 1.025 43 V HN -0.014 nan 8.190 nan 0.000 0.432 44 P HA 0.481 nan 4.420 nan 0.000 0.271 44 P C -1.082 176.333 177.300 0.192 0.000 1.218 44 P CA -0.158 63.013 63.100 0.118 0.000 0.780 44 P CB 0.786 32.547 31.700 0.102 0.000 0.901 45 L N 2.043 123.391 121.223 0.209 0.000 2.386 45 L HA 0.802 5.142 4.340 0.000 0.000 0.271 45 L C -0.321 176.619 176.870 0.116 0.000 0.993 45 L CA -0.284 54.656 54.840 0.167 0.000 0.819 45 L CB 1.664 43.754 42.059 0.052 0.000 1.294 45 L HN 0.497 nan 8.230 nan 0.000 0.414 46 G N 5.285 113.999 108.800 -0.144 0.000 2.461 46 G HA2 0.663 4.623 3.960 0.000 0.000 0.323 46 G HA3 0.663 4.623 3.960 0.000 0.000 0.323 46 G C -1.211 173.483 174.900 -0.343 0.000 1.229 46 G CA -0.485 44.255 45.100 -0.599 0.000 0.941 46 G HN 0.590 nan 8.290 nan 0.000 0.477 47 I N 1.860 122.304 120.570 -0.210 0.000 2.411 47 I HA 0.295 4.465 4.170 0.000 0.000 0.284 47 I C 0.176 176.245 176.117 -0.080 0.000 1.012 47 I CA -0.732 60.502 61.300 -0.111 0.000 1.119 47 I CB 1.529 39.518 38.000 -0.017 0.000 1.261 47 I HN 0.629 nan 8.210 nan 0.000 0.448 48 C N 3.198 122.452 119.300 -0.078 0.000 2.493 48 C HA 0.906 5.366 4.460 0.000 0.000 0.326 48 C C -0.036 174.986 174.990 0.053 0.000 1.200 48 C CA -0.329 58.679 59.018 -0.017 0.000 1.739 48 C CB 1.450 29.141 27.740 -0.083 0.000 2.300 48 C HN 0.786 nan 8.230 nan 0.000 0.500 49 S N 0.909 116.672 115.700 0.104 0.000 2.651 49 S HA 0.856 5.326 4.470 0.000 0.000 0.279 49 S C -1.524 173.140 174.600 0.107 0.000 1.148 49 S CA -0.400 57.902 58.200 0.169 0.000 0.837 49 S CB 1.845 65.176 63.200 0.218 0.000 1.138 49 S HN 1.117 nan 8.310 nan 0.000 0.478 50 V N 3.379 123.313 119.914 0.034 0.000 2.483 50 V HA 0.513 4.633 4.120 0.000 0.000 0.297 50 V C -0.614 175.526 176.094 0.077 0.000 1.027 50 V CA -0.636 61.640 62.300 -0.039 0.000 0.855 50 V CB 1.240 32.899 31.823 -0.274 0.000 0.995 50 V HN 0.757 nan 8.190 nan 0.000 0.424 51 L N 2.732 123.984 121.223 0.049 0.000 2.375 51 L HA 0.578 4.918 4.340 0.000 0.000 0.268 51 L C 0.490 177.216 176.870 -0.240 0.000 1.058 51 L CA -0.486 54.326 54.840 -0.047 0.000 0.803 51 L CB 1.161 43.203 42.059 -0.028 0.000 1.212 51 L HN 0.651 nan 8.230 nan 0.000 0.451 52 E N 0.779 120.650 120.200 -0.548 0.000 2.338 52 E HA 0.193 4.543 4.350 0.000 0.000 0.272 52 E C -0.935 175.555 176.600 -0.183 0.000 1.029 52 E CA -0.308 55.757 56.400 -0.558 0.000 0.872 52 E CB 1.059 30.407 29.700 -0.586 0.000 1.015 52 E HN 0.544 nan 8.360 nan 0.000 0.417 53 S N 2.846 118.495 115.700 -0.085 0.000 2.617 53 S HA 0.169 4.639 4.470 0.000 0.000 0.283 53 S C -0.568 174.025 174.600 -0.011 0.000 1.189 53 S CA -0.790 57.392 58.200 -0.029 0.000 1.036 53 S CB 1.188 64.388 63.200 0.000 0.000 1.014 53 S HN 0.493 nan 8.310 nan 0.000 0.522 54 E N 1.405 121.606 120.200 0.000 0.000 2.404 54 E HA 0.068 4.418 4.350 0.000 0.000 0.261 54 E C -0.755 175.862 176.600 0.029 0.000 1.074 54 E CA -0.007 56.404 56.400 0.017 0.000 0.917 54 E CB 0.456 30.171 29.700 0.025 0.000 0.965 54 E HN 0.363 nan 8.360 nan 0.000 0.433 55 D N 2.153 122.578 120.400 0.040 0.000 2.308 55 D HA 0.097 4.737 4.640 0.000 0.000 0.242 55 D C 1.044 177.378 176.300 0.057 0.000 1.059 55 D CA -0.568 53.459 54.000 0.045 0.000 0.830 55 D CB 0.966 41.793 40.800 0.046 0.000 1.161 55 D HN 0.491 nan 8.370 nan 0.000 0.494 56 I N 1.254 121.852 120.570 0.047 0.000 2.423 56 I HA -0.200 3.970 4.170 0.000 0.000 0.254 56 I C 0.662 176.811 176.117 0.052 0.000 1.151 56 I CA 1.000 62.328 61.300 0.046 0.000 1.421 56 I CB -0.365 37.647 38.000 0.020 0.000 1.079 56 I HN 0.165 nan 8.210 nan 0.000 0.431 57 N N 0.931 119.661 118.700 0.049 0.000 2.521 57 N HA 0.143 4.883 4.740 0.000 0.000 0.188 57 N C -0.204 175.354 175.510 0.080 0.000 1.146 57 N CA 0.311 53.392 53.050 0.052 0.000 0.893 57 N CB 0.307 38.817 38.487 0.038 0.000 0.975 57 N HN 0.253 nan 8.380 nan 0.000 0.451 58 I N 1.077 121.706 120.570 0.098 0.000 2.405 58 I HA 0.224 4.394 4.170 0.000 0.000 0.280 58 I C -1.019 175.198 176.117 0.166 0.000 1.027 58 I CA -0.871 60.491 61.300 0.104 0.000 1.161 58 I CB -0.183 37.856 38.000 0.064 0.000 1.300 58 I HN -0.072 nan 8.210 nan 0.000 0.463 59 F N 7.235 127.188 119.950 0.006 0.000 2.445 59 F HA 0.572 5.099 4.527 0.000 0.000 0.348 59 F C -0.613 175.190 175.800 0.004 0.000 1.125 59 F CA -0.505 57.498 58.000 0.004 0.000 0.983 59 F CB 0.883 39.885 39.000 0.004 0.000 1.198 59 F HN 0.659 nan 8.300 nan 0.000 0.436 60 D N 1.002 121.144 120.400 -0.431 0.000 2.639 60 D HA 0.245 4.885 4.640 0.000 0.000 0.271 60 D C -0.097 175.972 176.300 -0.385 0.000 1.254 60 D CA -0.298 53.471 54.000 -0.385 0.000 0.810 60 D CB 1.078 41.785 40.800 -0.156 0.000 1.351 60 D HN 0.189 nan 8.370 nan 0.000 0.427 61 S N -0.046 115.491 115.700 -0.272 0.000 2.406 61 S HA -0.107 4.363 4.470 0.000 0.000 0.228 61 S C 1.683 176.206 174.600 -0.128 0.000 1.020 61 S CA 0.571 58.650 58.200 -0.201 0.000 0.965 61 S CB -0.382 62.733 63.200 -0.142 0.000 0.798 61 S HN 0.519 nan 8.310 nan 0.000 0.488 62 L N 1.103 122.265 121.223 -0.101 0.000 2.202 62 L HA 0.075 4.415 4.340 0.000 0.000 0.205 62 L C 2.382 179.221 176.870 -0.052 0.000 1.083 62 L CA 1.084 55.886 54.840 -0.063 0.000 0.790 62 L CB -0.674 41.357 42.059 -0.048 0.000 0.942 62 L HN 0.225 nan 8.230 nan 0.000 0.452 63 T N 1.136 115.657 114.554 -0.056 0.000 2.699 63 T HA -0.112 4.238 4.350 0.000 0.000 0.268 63 T C -0.789 173.895 174.700 -0.028 0.000 1.036 63 T CA 1.844 63.924 62.100 -0.033 0.000 1.147 63 T CB -1.199 67.653 68.868 -0.026 0.000 0.862 63 T HN 0.336 nan 8.240 nan 0.000 0.446 64 P HA 0.015 nan 4.420 nan 0.000 0.217 64 P C 1.652 178.941 177.300 -0.018 0.000 1.150 64 P CA 1.036 64.123 63.100 -0.022 0.000 0.832 64 P CB -0.140 31.545 31.700 -0.025 0.000 0.787 65 S N -0.198 115.487 115.700 -0.026 0.000 2.368 65 S HA -0.144 4.326 4.470 0.000 0.000 0.224 65 S C 1.913 176.506 174.600 -0.013 0.000 1.029 65 S CA 1.164 59.352 58.200 -0.019 0.000 0.988 65 S CB -0.661 62.525 63.200 -0.024 0.000 0.838 65 S HN 0.237 nan 8.310 nan 0.000 0.462 66 K N 1.204 121.596 120.400 -0.013 0.000 2.020 66 K HA -0.106 4.215 4.320 0.000 0.000 0.212 66 K C 1.989 178.589 176.600 0.000 0.000 1.050 66 K CA 1.551 57.835 56.287 -0.005 0.000 0.929 66 K CB -0.321 32.176 32.500 -0.005 0.000 0.714 66 K HN 0.302 nan 8.250 nan 0.000 0.443 67 I N 0.787 121.354 120.570 -0.006 0.000 2.252 67 I HA -0.267 3.904 4.170 0.000 0.000 0.245 67 I C 2.501 178.615 176.117 -0.006 0.000 1.102 67 I CA 1.283 62.577 61.300 -0.011 0.000 1.385 67 I CB -0.230 37.761 38.000 -0.016 0.000 1.064 67 I HN 0.338 nan 8.210 nan 0.000 0.414 68 Q N 0.554 120.352 119.800 -0.003 0.000 2.119 68 Q HA -0.136 4.204 4.340 0.000 0.000 0.201 68 Q C 2.439 178.445 176.000 0.010 0.000 0.972 68 Q CA 1.613 57.416 55.803 0.001 0.000 0.847 68 Q CB -0.229 28.509 28.738 -0.001 0.000 0.903 68 Q HN 0.554 nan 8.270 nan 0.000 0.433 69 A N 1.315 124.141 122.820 0.010 0.000 1.930 69 A HA -0.218 4.103 4.320 0.000 0.000 0.217 69 A C 1.982 179.598 177.584 0.054 0.000 1.175 69 A CA 1.610 53.658 52.037 0.019 0.000 0.627 69 A CB -0.347 18.655 19.000 0.003 0.000 0.815 69 A HN 0.203 nan 8.150 nan 0.000 0.443 70 K N -0.092 120.340 120.400 0.053 0.000 2.057 70 K HA -0.161 4.159 4.320 0.000 0.000 0.206 70 K C 2.277 178.919 176.600 0.070 0.000 1.050 70 K CA 1.462 57.799 56.287 0.084 0.000 0.935 70 K CB -0.207 32.323 32.500 0.050 0.000 0.715 70 K HN 0.461 nan 8.250 nan 0.000 0.439 71 R N 0.631 121.151 120.500 0.034 0.000 2.083 71 R HA -0.200 4.141 4.340 0.000 0.000 0.237 71 R C 2.069 178.395 176.300 0.042 0.000 1.137 71 R CA 1.980 58.094 56.100 0.023 0.000 0.951 71 R CB -0.191 30.112 30.300 0.005 0.000 0.851 71 R HN -0.041 nan 8.270 nan 0.000 0.434 72 K N 0.086 120.517 120.400 0.051 0.000 2.097 72 K HA -0.177 4.143 4.320 0.000 0.000 0.205 72 K C 1.941 178.603 176.600 0.103 0.000 1.050 72 K CA 2.031 58.351 56.287 0.055 0.000 0.938 72 K CB -0.558 31.963 32.500 0.036 0.000 0.718 72 K HN 0.504 nan 8.250 nan 0.000 0.442 73 H N -0.857 118.211 119.070 -0.003 0.000 2.319 73 H HA -0.101 4.456 4.556 0.000 0.000 0.299 73 H C 1.660 176.992 175.328 0.006 0.000 1.092 73 H CA 1.623 57.669 56.048 -0.005 0.000 1.302 73 H CB 0.252 30.011 29.762 -0.006 0.000 1.373 73 H HN 0.021 nan 8.280 nan 0.000 0.497 74 V N 1.240 121.150 119.914 -0.007 0.000 2.343 74 V HA -0.224 3.896 4.120 0.000 0.000 0.247 74 V C 2.165 178.268 176.094 0.015 0.000 1.051 74 V CA 2.113 64.380 62.300 -0.056 0.000 1.036 74 V CB -0.476 31.347 31.823 0.000 0.000 0.654 74 V HN 0.490 nan 8.190 nan 0.000 0.451 75 E N -0.155 120.067 120.200 0.037 0.000 2.085 75 E HA -0.247 4.104 4.350 0.000 0.000 0.194 75 E C 1.972 178.595 176.600 0.039 0.000 0.994 75 E CA 1.509 57.931 56.400 0.038 0.000 0.801 75 E CB -0.189 29.528 29.700 0.030 0.000 0.743 75 E HN 0.593 nan 8.360 nan 0.000 0.453 76 D N 0.096 120.525 120.400 0.047 0.000 2.117 76 D HA -0.119 4.521 4.640 0.000 0.000 0.197 76 D C 2.056 178.362 176.300 0.010 0.000 0.987 76 D CA 0.703 54.727 54.000 0.039 0.000 0.829 76 D CB -0.219 40.622 40.800 0.069 0.000 0.961 76 D HN 0.007 nan 8.370 nan 0.000 0.460 77 V N 0.574 120.489 119.914 0.002 0.000 2.295 77 V HA -0.204 3.916 4.120 0.000 0.000 0.246 77 V C 2.636 178.739 176.094 0.015 0.000 1.049 77 V CA 1.056 63.314 62.300 -0.071 0.000 1.024 77 V CB -0.406 31.356 31.823 -0.101 0.000 0.648 77 V HN 0.059 nan 8.190 nan 0.000 0.447 78 V N 0.246 120.224 119.914 0.106 0.000 2.343 78 V HA -0.249 3.871 4.120 0.000 0.000 0.247 78 V C 2.699 178.871 176.094 0.130 0.000 1.051 78 V CA 2.000 64.407 62.300 0.178 0.000 1.036 78 V CB -1.116 30.779 31.823 0.120 0.000 0.654 78 V HN 0.563 nan 8.190 nan 0.000 0.451 79 A N -0.456 122.404 122.820 0.066 0.000 1.933 79 A HA -0.285 4.035 4.320 0.000 0.000 0.218 79 A C 2.278 179.882 177.584 0.032 0.000 1.175 79 A CA 2.076 54.142 52.037 0.048 0.000 0.628 79 A CB -0.487 18.530 19.000 0.028 0.000 0.814 79 A HN 0.650 nan 8.150 nan 0.000 0.444 80 E N -1.544 118.643 120.200 -0.022 0.000 2.072 80 E HA -0.209 4.141 4.350 0.000 0.000 0.191 80 E C 1.737 178.282 176.600 -0.092 0.000 0.985 80 E CA 1.203 57.547 56.400 -0.092 0.000 0.801 80 E CB -0.278 29.308 29.700 -0.191 0.000 0.750 80 E HN 0.668 nan 8.360 nan 0.000 0.452 81 Y N 0.279 120.508 120.300 -0.117 0.000 2.165 81 Y HA -0.234 4.317 4.550 0.000 0.000 0.286 81 Y C 2.350 178.292 175.900 0.069 0.000 1.155 81 Y CA 1.143 59.141 58.100 -0.170 0.000 1.164 81 Y CB -0.624 37.767 38.460 -0.116 0.000 0.978 81 Y HN -0.022 nan 8.280 nan 0.000 0.513 82 V N -0.148 119.910 119.914 0.240 0.000 2.287 82 V HA -0.322 3.798 4.120 0.000 0.000 0.248 82 V C 2.343 178.533 176.094 0.161 0.000 1.053 82 V CA 1.928 64.341 62.300 0.189 0.000 1.027 82 V CB -0.612 31.284 31.823 0.121 0.000 0.646 82 V HN 0.368 nan 8.190 nan 0.000 0.447 83 Q N -0.431 119.434 119.800 0.109 0.000 2.084 83 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 83 Q C 2.252 178.320 176.000 0.113 0.000 0.978 83 Q CA 1.590 57.444 55.803 0.084 0.000 0.844 83 Q CB -0.541 28.221 28.738 0.040 0.000 0.898 83 Q HN 0.565 nan 8.270 nan 0.000 0.426 84 L N -0.049 121.256 121.223 0.137 0.000 2.083 84 L HA -0.156 4.184 4.340 0.000 0.000 0.209 84 L C 2.379 179.463 176.870 0.358 0.000 1.083 84 L CA 1.058 56.020 54.840 0.203 0.000 0.752 84 L CB -0.567 41.560 42.059 0.113 0.000 0.899 84 L HN 0.122 nan 8.230 nan 0.000 0.433 85 A N -0.115 122.974 122.820 0.449 0.000 1.898 85 A HA -0.210 4.110 4.320 0.000 0.000 0.216 85 A C 2.151 179.823 177.584 0.146 0.000 1.181 85 A CA 1.555 53.760 52.037 0.280 0.000 0.620 85 A CB -0.387 18.755 19.000 0.237 0.000 0.819 85 A HN 0.441 nan 8.150 nan 0.000 0.442 86 E N -0.344 119.938 120.200 0.137 0.000 2.077 86 E HA -0.239 4.111 4.350 0.000 0.000 0.193 86 E C 2.252 178.901 176.600 0.082 0.000 0.989 86 E CA 1.434 57.892 56.400 0.096 0.000 0.800 86 E CB -0.210 29.539 29.700 0.083 0.000 0.746 86 E HN 0.730 nan 8.360 nan 0.000 0.452 87 Q N 0.213 120.065 119.800 0.086 0.000 2.170 87 Q HA -0.161 4.180 4.340 0.000 0.000 0.203 87 Q C 2.134 178.162 176.000 0.045 0.000 0.976 87 Q CA 0.936 56.777 55.803 0.063 0.000 0.858 87 Q CB -0.066 28.710 28.738 0.065 0.000 0.907 87 Q HN -0.035 nan 8.270 nan 0.000 0.433 88 R N 0.015 120.548 120.500 0.054 0.000 2.237 88 R HA -0.073 4.267 4.340 0.000 0.000 0.219 88 R C 0.885 177.150 176.300 -0.059 0.000 1.080 88 R CA 1.441 57.530 56.100 -0.018 0.000 0.995 88 R CB -0.284 30.005 30.300 -0.018 0.000 0.875 88 R HN 0.335 nan 8.270 nan 0.000 0.462 89 G N -1.342 107.486 108.800 0.047 0.000 2.148 89 G HA2 -0.201 3.759 3.960 0.000 0.000 0.203 89 G HA3 -0.201 3.759 3.960 0.000 0.000 0.203 89 G C -0.381 174.652 174.900 0.221 0.000 0.993 89 G CA 0.006 45.193 45.100 0.145 0.000 0.661 89 G HN 0.195 nan 8.290 nan 0.000 0.518 90 V N 1.139 121.136 119.914 0.139 0.000 2.479 90 V HA 0.135 4.256 4.120 0.000 0.000 0.281 90 V C 1.607 177.749 176.094 0.080 0.000 1.031 90 V CA 0.936 63.299 62.300 0.106 0.000 1.038 90 V CB 0.781 32.641 31.823 0.062 0.000 0.981 90 V HN 0.469 nan 8.190 nan 0.000 0.478 91 N N 2.721 121.457 118.700 0.060 0.000 2.270 91 N HA -0.056 4.684 4.740 0.000 0.000 0.181 91 N C 0.276 175.818 175.510 0.053 0.000 1.016 91 N CA 0.606 53.684 53.050 0.048 0.000 0.870 91 N CB 0.141 38.643 38.487 0.026 0.000 0.979 91 N HN 0.604 nan 8.380 nan 0.000 0.431 92 Q N 1.056 120.892 119.800 0.061 0.000 2.397 92 Q HA 0.363 4.704 4.340 0.000 0.000 0.260 92 Q C -1.541 174.516 176.000 0.094 0.000 1.002 92 Q CA -0.174 55.674 55.803 0.075 0.000 0.716 92 Q CB 2.270 31.051 28.738 0.072 0.000 1.258 92 Q HN -0.040 nan 8.270 nan 0.000 0.477 93 V N 2.744 122.713 119.914 0.093 0.000 2.760 93 V HA 0.698 4.818 4.120 0.000 0.000 0.309 93 V C -1.433 174.713 176.094 0.086 0.000 1.077 93 V CA -0.403 61.953 62.300 0.093 0.000 0.910 93 V CB 2.207 34.084 31.823 0.090 0.000 1.008 93 V HN 0.813 nan 8.190 nan 0.000 0.424 94 E N 6.991 127.231 120.200 0.066 0.000 2.356 94 E HA 0.672 5.022 4.350 0.000 0.000 0.275 94 E C -3.181 173.420 176.600 0.002 0.000 0.904 94 E CA -2.287 54.144 56.400 0.052 0.000 0.757 94 E CB 2.793 32.547 29.700 0.090 0.000 1.232 94 E HN 0.459 nan 8.360 nan 0.000 0.442 95 P HA 0.269 nan 4.420 nan 0.000 0.282 95 P C -0.611 176.695 177.300 0.011 0.000 1.249 95 P CA -0.588 62.523 63.100 0.017 0.000 0.806 95 P CB 0.952 32.673 31.700 0.036 0.000 0.984 96 L N 2.763 124.001 121.223 0.025 0.000 2.481 96 L HA 0.302 4.643 4.340 0.000 0.000 0.255 96 L C -0.458 176.546 176.870 0.224 0.000 1.192 96 L CA -0.722 54.199 54.840 0.134 0.000 0.924 96 L CB 1.575 43.677 42.059 0.072 0.000 1.179 96 L HN 0.035 nan 8.230 nan 0.000 0.491 97 V N 1.827 121.800 119.914 0.097 0.000 2.364 97 V HA 0.385 4.505 4.120 0.000 0.000 0.272 97 V C -0.401 175.678 176.094 -0.024 0.000 1.036 97 V CA -0.256 62.092 62.300 0.081 0.000 0.880 97 V CB 0.716 32.550 31.823 0.018 0.000 0.991 97 V HN 0.356 nan 8.190 nan 0.000 0.460 98 Y N 2.825 123.112 120.300 -0.021 0.000 2.650 98 Y HA 0.690 5.240 4.550 0.001 0.000 0.331 98 Y C 0.457 176.341 175.900 -0.027 0.000 1.082 98 Y CA -0.965 57.120 58.100 -0.025 0.000 1.171 98 Y CB 1.958 40.395 38.460 -0.038 0.000 1.326 98 Y HN 0.693 nan 8.280 nan 0.000 0.513 99 E N 0.018 120.296 120.200 0.129 0.000 2.383 99 E HA 0.811 5.162 4.350 0.000 0.000 0.275 99 E C -1.078 175.568 176.600 0.077 0.000 0.918 99 E CA -1.252 55.187 56.400 0.064 0.000 0.764 99 E CB 2.751 32.460 29.700 0.015 0.000 1.252 99 E HN 0.830 nan 8.360 nan 0.000 0.449 100 G N -0.316 108.534 108.800 0.084 0.000 2.358 100 G HA2 0.351 4.312 3.960 0.000 0.000 0.303 100 G HA3 0.351 4.312 3.960 0.000 0.000 0.303 100 G C 0.089 175.090 174.900 0.169 0.000 1.537 100 G CA -0.331 44.824 45.100 0.092 0.000 0.928 100 G HN 0.684 nan 8.290 nan 0.000 0.656 101 G N -1.034 107.838 108.800 0.120 0.000 2.623 101 G HA2 0.275 4.236 3.960 0.000 0.000 0.214 101 G HA3 0.275 4.236 3.960 0.000 0.000 0.214 101 G C 0.247 175.158 174.900 0.017 0.000 1.138 101 G CA 1.177 46.358 45.100 0.134 0.000 0.794 101 G HN 0.645 nan 8.290 nan 0.000 0.535 102 D N 0.381 120.774 120.400 -0.011 0.000 2.446 102 D HA 0.325 4.965 4.640 0.000 0.000 0.251 102 D C 1.291 177.531 176.300 -0.100 0.000 1.137 102 D CA -0.535 53.428 54.000 -0.063 0.000 0.890 102 D CB 1.613 42.392 40.800 -0.036 0.000 1.071 102 D HN -0.104 nan 8.370 nan 0.000 0.528 103 V N 3.291 123.094 119.914 -0.185 0.000 2.427 103 V HA -0.194 3.927 4.120 0.000 0.000 0.248 103 V C 1.526 177.497 176.094 -0.206 0.000 1.051 103 V CA 1.568 63.703 62.300 -0.274 0.000 1.048 103 V CB -0.300 31.193 31.823 -0.549 0.000 0.666 103 V HN 0.459 nan 8.190 nan 0.000 0.456 104 D N 0.275 120.593 120.400 -0.137 0.000 2.116 104 D HA -0.233 4.407 4.640 0.000 0.000 0.193 104 D C 1.912 178.162 176.300 -0.084 0.000 0.998 104 D CA 1.878 55.824 54.000 -0.091 0.000 0.836 104 D CB -0.354 40.413 40.800 -0.054 0.000 0.951 104 D HN 0.522 nan 8.370 nan 0.000 0.449 105 D N -0.508 119.850 120.400 -0.071 0.000 2.144 105 D HA -0.111 4.529 4.640 0.000 0.000 0.199 105 D C 1.926 178.187 176.300 -0.066 0.000 0.984 105 D CA 0.650 54.617 54.000 -0.055 0.000 0.834 105 D CB 0.138 40.916 40.800 -0.036 0.000 0.955 105 D HN -0.020 nan 8.370 nan 0.000 0.465 106 V N 0.475 120.340 119.914 -0.082 0.000 2.295 106 V HA -0.235 3.885 4.120 0.000 0.000 0.246 106 V C 2.435 178.429 176.094 -0.166 0.000 1.049 106 V CA 1.398 63.642 62.300 -0.093 0.000 1.024 106 V CB -0.404 31.374 31.823 -0.074 0.000 0.648 106 V HN 0.327 nan 8.190 nan 0.000 0.447 107 I N -0.639 119.824 120.570 -0.177 0.000 2.252 107 I HA -0.238 3.933 4.170 0.000 0.000 0.245 107 I C 2.244 178.279 176.117 -0.137 0.000 1.102 107 I CA 1.591 62.777 61.300 -0.190 0.000 1.385 107 I CB -0.241 37.665 38.000 -0.156 0.000 1.064 107 I HN 0.248 nan 8.210 nan 0.000 0.414 108 L N -0.147 121.019 121.223 -0.095 0.000 2.179 108 L HA -0.094 4.246 4.340 0.000 0.000 0.208 108 L C 2.213 179.050 176.870 -0.054 0.000 1.096 108 L CA 0.931 55.734 54.840 -0.063 0.000 0.779 108 L CB -0.281 41.751 42.059 -0.046 0.000 0.922 108 L HN 0.208 nan 8.230 nan 0.000 0.443 109 E N -0.942 119.224 120.200 -0.057 0.000 2.431 109 E HA 0.018 4.368 4.350 0.000 0.000 0.200 109 E C 1.638 178.220 176.600 -0.030 0.000 0.995 109 E CA 0.346 56.726 56.400 -0.033 0.000 0.915 109 E CB 0.563 30.252 29.700 -0.019 0.000 0.930 109 E HN 0.546 nan 8.360 nan 0.000 0.496 110 Q N -0.204 119.554 119.800 -0.070 0.000 2.644 110 Q HA 0.111 4.452 4.340 0.000 0.000 0.220 110 Q C 2.202 178.092 176.000 -0.183 0.000 0.866 110 Q CA 0.358 56.124 55.803 -0.062 0.000 0.915 110 Q CB 0.540 29.279 28.738 0.001 0.000 1.191 110 Q HN -0.022 nan 8.270 nan 0.000 0.641 111 V N 1.515 121.185 119.914 -0.406 0.000 2.307 111 V HA -0.228 3.892 4.120 0.000 0.000 0.245 111 V C 2.186 178.199 176.094 -0.134 0.000 1.045 111 V CA 1.639 63.644 62.300 -0.492 0.000 1.024 111 V CB -0.469 30.997 31.823 -0.595 0.000 0.651 111 V HN 0.295 nan 8.190 nan 0.000 0.449 112 I N 0.160 120.677 120.570 -0.089 0.000 2.142 112 I HA -0.141 4.029 4.170 0.000 0.000 0.240 112 I C -0.171 175.955 176.117 0.015 0.000 1.078 112 I CA 1.683 62.981 61.300 -0.003 0.000 1.343 112 I CB -1.395 36.596 38.000 -0.016 0.000 1.046 112 I HN 0.348 nan 8.210 nan 0.000 0.405 113 P HA -0.142 nan 4.420 nan 0.000 0.220 113 P C 1.189 178.508 177.300 0.033 0.000 1.148 113 P CA 1.402 64.508 63.100 0.010 0.000 0.803 113 P CB 0.047 31.751 31.700 0.007 0.000 0.782 114 E N -1.971 118.267 120.200 0.063 0.000 2.060 114 E HA -0.062 4.288 4.350 0.000 0.000 0.189 114 E C 1.580 178.270 176.600 0.150 0.000 0.974 114 E CA 0.651 57.119 56.400 0.114 0.000 0.808 114 E CB -0.458 29.351 29.700 0.182 0.000 0.768 114 E HN 0.186 nan 8.360 nan 0.000 0.453 115 F N 1.462 121.421 119.950 0.014 0.000 2.512 115 F HA 0.111 4.638 4.527 0.000 0.000 0.296 115 F C 0.003 175.807 175.800 0.005 0.000 1.110 115 F CA 0.662 58.673 58.000 0.018 0.000 1.446 115 F CB 0.277 39.284 39.000 0.010 0.000 1.092 115 F HN -0.262 nan 8.300 nan 0.000 0.554 116 K N 0.596 120.964 120.400 -0.054 0.000 3.244 116 K HA -0.164 4.157 4.320 0.000 0.000 0.270 116 K C -2.562 173.928 176.600 -0.184 0.000 1.016 116 K CA 0.302 56.516 56.287 -0.121 0.000 0.754 116 K CB -2.019 30.399 32.500 -0.137 0.000 1.326 116 K HN 0.273 nan 8.250 nan 0.000 0.465 117 P HA 0.027 nan 4.420 nan 0.000 0.274 117 P C -0.118 177.191 177.300 0.014 0.000 1.246 117 P CA 0.166 63.281 63.100 0.026 0.000 0.795 117 P CB 0.676 32.510 31.700 0.224 0.000 1.006 118 D N -0.207 120.212 120.400 0.032 0.000 2.433 118 D HA 0.182 4.823 4.640 0.000 0.000 0.211 118 D C 0.028 176.316 176.300 -0.020 0.000 1.114 118 D CA 0.047 54.089 54.000 0.070 0.000 0.837 118 D CB -0.219 40.678 40.800 0.162 0.000 0.984 118 D HN 0.127 nan 8.370 nan 0.000 0.505 119 L N 0.552 121.692 121.223 -0.138 0.000 2.464 119 L HA 0.515 4.855 4.340 0.000 0.000 0.266 119 L C -1.951 174.833 176.870 -0.145 0.000 0.965 119 L CA -0.996 53.632 54.840 -0.353 0.000 0.833 119 L CB 2.255 43.868 42.059 -0.744 0.000 1.296 119 L HN 0.051 nan 8.230 nan 0.000 0.405 120 L N 5.652 126.805 121.223 -0.117 0.000 2.296 120 L HA 0.790 5.130 4.340 0.000 0.000 0.286 120 L C -1.255 175.585 176.870 -0.049 0.000 1.023 120 L CA -0.561 54.247 54.840 -0.054 0.000 0.812 120 L CB 1.650 43.687 42.059 -0.037 0.000 1.223 120 L HN 0.506 nan 8.230 nan 0.000 0.421 121 V N 3.871 123.774 119.914 -0.020 0.000 2.459 121 V HA 0.658 4.779 4.120 0.000 0.000 0.295 121 V C -0.069 176.030 176.094 0.009 0.000 1.029 121 V CA -0.370 61.939 62.300 0.016 0.000 0.874 121 V CB 1.727 33.590 31.823 0.066 0.000 0.985 121 V HN 0.837 nan 8.190 nan 0.000 0.438 122 T N 2.724 117.286 114.554 0.012 0.000 2.932 122 T HA 0.618 4.968 4.350 0.000 0.000 0.318 122 T C 0.008 174.715 174.700 0.012 0.000 1.265 122 T CA 0.081 62.189 62.100 0.014 0.000 1.036 122 T CB 1.620 70.502 68.868 0.025 0.000 1.209 122 T HN 1.046 nan 8.240 nan 0.000 0.484 123 G N 1.016 109.824 108.800 0.014 0.000 2.527 123 G HA2 0.485 4.445 3.960 0.000 0.000 0.248 123 G HA3 0.485 4.445 3.960 0.000 0.000 0.248 123 G C 1.261 176.161 174.900 -0.001 0.000 1.231 123 G CA 0.054 45.161 45.100 0.012 0.000 0.838 123 G HN 1.032 nan 8.290 nan 0.000 0.570 124 A N 0.670 123.488 122.820 -0.004 0.000 2.125 124 A HA -0.004 4.316 4.320 0.000 0.000 0.219 124 A C 1.660 179.236 177.584 -0.014 0.000 1.156 124 A CA 1.717 53.748 52.037 -0.009 0.000 0.671 124 A CB -0.023 18.971 19.000 -0.009 0.000 0.794 124 A HN 0.493 nan 8.150 nan 0.000 0.459 125 D N -0.820 119.568 120.400 -0.019 0.000 2.349 125 D HA 0.078 4.718 4.640 0.000 0.000 0.214 125 D C 0.066 176.326 176.300 -0.066 0.000 1.063 125 D CA 0.354 54.334 54.000 -0.034 0.000 0.847 125 D CB -0.054 40.730 40.800 -0.027 0.000 0.933 125 D HN 0.194 nan 8.370 nan 0.000 0.513 126 T N 2.270 116.782 114.554 -0.070 0.000 2.867 126 T HA 0.193 4.543 4.350 0.000 0.000 0.297 126 T C 0.418 175.008 174.700 -0.184 0.000 0.989 126 T CA 0.266 62.280 62.100 -0.143 0.000 1.159 126 T CB 0.345 69.170 68.868 -0.072 0.000 0.928 126 T HN 0.264 nan 8.240 nan 0.000 0.538 127 E N 1.895 121.866 120.200 -0.382 0.000 2.412 127 E HA 0.541 4.891 4.350 0.000 0.000 0.279 127 E C -1.778 174.466 176.600 -0.594 0.000 0.984 127 E CA -1.099 55.121 56.400 -0.299 0.000 0.788 127 E CB 1.198 30.822 29.700 -0.127 0.000 1.277 127 E HN 0.397 nan 8.360 nan 0.000 0.455 128 F N 1.003 120.941 119.950 -0.021 0.000 2.691 128 F HA 0.352 4.879 4.527 0.000 0.000 0.371 128 F C -2.067 173.694 175.800 -0.063 0.000 1.159 128 F CA -1.997 55.990 58.000 -0.021 0.000 1.174 128 F CB 1.916 40.864 39.000 -0.087 0.000 1.419 128 F HN 0.371 nan 8.300 nan 0.000 0.514 129 P HA -0.198 nan 4.420 nan 0.000 0.221 129 P C 1.659 179.012 177.300 0.089 0.000 1.145 129 P CA 1.363 64.505 63.100 0.071 0.000 0.795 129 P CB -0.170 31.568 31.700 0.064 0.000 0.775 130 H N -2.244 116.892 119.070 0.110 0.000 2.524 130 H HA 0.120 4.676 4.556 0.001 0.000 0.282 130 H C 0.623 175.996 175.328 0.075 0.000 1.016 130 H CA 0.443 56.542 56.048 0.086 0.000 1.270 130 H CB -0.283 29.532 29.762 0.088 0.000 1.394 130 H HN -0.025 nan 8.280 nan 0.000 0.568 131 S N 0.348 115.790 115.700 -0.430 0.000 2.614 131 S HA 0.094 4.564 4.470 0.000 0.000 0.265 131 S C 1.347 175.874 174.600 -0.120 0.000 1.303 131 S CA -0.740 57.243 58.200 -0.360 0.000 1.000 131 S CB 1.044 64.059 63.200 -0.308 0.000 0.935 131 S HN 0.283 nan 8.310 nan 0.000 0.551 132 K N 1.312 121.661 120.400 -0.085 0.000 2.059 132 K HA -0.088 4.232 4.320 0.000 0.000 0.212 132 K C 0.431 177.016 176.600 -0.026 0.000 1.050 132 K CA 1.492 57.757 56.287 -0.036 0.000 0.927 132 K CB -0.490 31.993 32.500 -0.029 0.000 0.714 132 K HN 0.599 nan 8.250 nan 0.000 0.447 133 I N 0.537 121.089 120.570 -0.030 0.000 2.404 133 I HA 0.238 4.408 4.170 0.000 0.000 0.293 133 I C -0.025 176.090 176.117 -0.004 0.000 0.992 133 I CA -0.835 60.458 61.300 -0.013 0.000 1.149 133 I CB 1.882 39.876 38.000 -0.010 0.000 1.315 133 I HN -0.096 nan 8.210 nan 0.000 0.446 134 A N 4.293 127.114 122.820 0.002 0.000 2.269 134 A HA 0.948 5.268 4.320 0.000 0.000 0.319 134 A C 0.336 177.926 177.584 0.008 0.000 1.110 134 A CA 0.139 52.181 52.037 0.008 0.000 0.847 134 A CB 0.878 19.882 19.000 0.006 0.000 1.161 134 A HN 1.165 nan 8.150 nan 0.000 0.497 135 G N -1.401 107.403 108.800 0.007 0.000 2.603 135 G HA2 0.469 4.430 3.960 0.000 0.000 0.686 135 G HA3 0.469 4.430 3.960 0.000 0.000 0.686 135 G C 0.070 174.974 174.900 0.006 0.000 1.286 135 G CA -0.215 44.887 45.100 0.003 0.000 0.871 135 G HN 2.254 nan 8.290 nan 0.000 0.568 136 A N -0.504 122.315 122.820 -0.000 0.000 2.524 136 A HA 0.519 4.840 4.320 0.000 0.000 0.250 136 A C 1.585 179.182 177.584 0.023 0.000 1.078 136 A CA 0.701 52.739 52.037 0.000 0.000 0.761 136 A CB 0.222 19.218 19.000 -0.006 0.000 1.012 136 A HN 1.725 nan 8.150 nan 0.000 0.500 137 I N 2.860 123.461 120.570 0.052 0.000 2.617 137 I HA -0.040 4.131 4.170 0.000 0.000 0.256 137 I C 2.100 178.245 176.117 0.047 0.000 1.167 137 I CA 1.449 62.796 61.300 0.079 0.000 1.469 137 I CB -0.127 37.983 38.000 0.184 0.000 1.098 137 I HN 0.765 nan 8.210 nan 0.000 0.436 138 G N 1.695 110.515 108.800 0.034 0.000 2.446 138 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 138 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 138 G C -0.712 174.191 174.900 0.006 0.000 1.168 138 G CA 0.832 45.943 45.100 0.018 0.000 0.771 138 G HN 0.339 nan 8.290 nan 0.000 0.551 139 P HA 0.003 nan 4.420 nan 0.000 0.219 139 P C 1.964 179.264 177.300 0.000 0.000 1.150 139 P CA 0.788 63.888 63.100 -0.001 0.000 0.814 139 P CB 0.011 31.710 31.700 -0.002 0.000 0.787 140 R N -0.499 120.004 120.500 0.004 0.000 2.073 140 R HA -0.049 4.292 4.340 0.000 0.000 0.234 140 R C 2.288 178.587 176.300 -0.002 0.000 1.134 140 R CA 1.196 57.297 56.100 0.002 0.000 0.952 140 R CB -1.267 29.036 30.300 0.004 0.000 0.850 140 R HN 0.256 nan 8.270 nan 0.000 0.433 141 L N 0.426 121.648 121.223 -0.000 0.000 2.083 141 L HA -0.132 4.208 4.340 0.000 0.000 0.209 141 L C 2.715 179.580 176.870 -0.009 0.000 1.083 141 L CA 1.112 55.948 54.840 -0.007 0.000 0.752 141 L CB -0.609 41.447 42.059 -0.006 0.000 0.899 141 L HN 0.234 nan 8.230 nan 0.000 0.433 142 A N 0.099 122.914 122.820 -0.008 0.000 1.972 142 A HA -0.244 4.077 4.320 0.000 0.000 0.219 142 A C 2.442 180.022 177.584 -0.006 0.000 1.169 142 A CA 1.827 53.858 52.037 -0.009 0.000 0.635 142 A CB -0.512 18.482 19.000 -0.009 0.000 0.810 142 A HN 0.366 nan 8.150 nan 0.000 0.446 143 R N -0.497 120.000 120.500 -0.005 0.000 2.075 143 R HA -0.005 4.336 4.340 0.000 0.000 0.226 143 R C 1.836 178.133 176.300 -0.005 0.000 1.114 143 R CA 1.587 57.685 56.100 -0.004 0.000 0.972 143 R CB -0.111 30.186 30.300 -0.004 0.000 0.869 143 R HN 0.447 nan 8.270 nan 0.000 0.437 144 K N -0.497 119.899 120.400 -0.007 0.000 2.334 144 K HA 0.229 4.549 4.320 0.000 0.000 0.195 144 K C 0.271 176.864 176.600 -0.010 0.000 1.045 144 K CA 0.234 56.516 56.287 -0.009 0.000 1.004 144 K CB 0.796 33.288 32.500 -0.012 0.000 0.837 144 K HN 0.110 nan 8.250 nan 0.000 0.510 145 A N 2.544 125.357 122.820 -0.011 0.000 2.386 145 A HA 0.164 4.484 4.320 0.000 0.000 0.248 145 A C -1.686 175.894 177.584 -0.006 0.000 1.082 145 A CA -0.944 51.085 52.037 -0.012 0.000 0.789 145 A CB -0.040 18.950 19.000 -0.016 0.000 1.025 145 A HN 0.029 nan 8.150 nan 0.000 0.490 146 P HA 0.162 nan 4.420 nan 0.000 0.255 146 P C -0.041 177.264 177.300 0.008 0.000 1.248 146 P CA 0.415 63.516 63.100 0.001 0.000 0.807 146 P CB -0.425 31.275 31.700 -0.001 0.000 1.150 147 I N -3.640 116.934 120.570 0.006 0.000 3.170 147 I HA 0.592 4.762 4.170 0.000 0.000 0.312 147 I C 0.079 176.201 176.117 0.008 0.000 1.085 147 I CA -1.529 59.780 61.300 0.016 0.000 0.999 147 I CB 1.832 39.837 38.000 0.008 0.000 1.233 147 I HN -0.282 nan 8.210 nan 0.000 0.467 148 S N 1.596 117.305 115.700 0.016 0.000 2.572 148 S HA 0.530 5.000 4.470 0.000 0.000 0.279 148 S C -0.357 174.190 174.600 -0.088 0.000 1.341 148 S CA -0.412 57.779 58.200 -0.016 0.000 1.043 148 S CB 0.980 64.200 63.200 0.033 0.000 0.887 148 S HN 0.544 nan 8.310 nan 0.000 0.516 149 V N 4.245 124.122 119.914 -0.062 0.000 2.623 149 V HA 0.484 4.605 4.120 0.000 0.000 0.304 149 V C -0.422 175.639 176.094 -0.055 0.000 1.054 149 V CA -0.731 61.532 62.300 -0.061 0.000 0.882 149 V CB 1.633 33.437 31.823 -0.033 0.000 1.002 149 V HN 1.000 nan 8.190 nan 0.000 0.424 150 I N 5.022 125.556 120.570 -0.061 0.000 2.378 150 I HA 0.588 4.759 4.170 0.000 0.000 0.291 150 I C -0.875 175.215 176.117 -0.046 0.000 0.992 150 I CA -0.598 60.664 61.300 -0.063 0.000 1.154 150 I CB 1.650 39.593 38.000 -0.096 0.000 1.315 150 I HN 0.397 nan 8.210 nan 0.000 0.448 151 V N 8.251 128.137 119.914 -0.047 0.000 2.333 151 V HA 0.287 4.407 4.120 0.000 0.000 0.274 151 V C 0.006 176.072 176.094 -0.046 0.000 1.028 151 V CA -0.511 61.769 62.300 -0.033 0.000 0.851 151 V CB 1.293 33.102 31.823 -0.023 0.000 1.000 151 V HN 0.451 nan 8.190 nan 0.000 0.456 152 V N 6.935 126.828 119.914 -0.036 0.000 2.439 152 V HA 0.564 4.685 4.120 0.000 0.000 0.282 152 V C 0.334 176.417 176.094 -0.019 0.000 1.039 152 V CA -0.507 61.767 62.300 -0.043 0.000 0.913 152 V CB 1.531 33.343 31.823 -0.018 0.000 0.983 152 V HN 0.848 nan 8.190 nan 0.000 0.460 153 R N 0.000 120.486 120.500 -0.024 0.000 2.786 153 R HA 0.000 4.340 4.340 0.000 0.000 0.208 153 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 153 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535