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 1wkp_1_D DATA FIRST_RESID 6 DATA SEQUENCE RDPLIVSRVV GDVLDPFNRS ITLKVTYGQR EVTNGLNLRP SQVQNKPRVE DATA SEQUENCE IGGEDLRNFY TLVMVDPDVP SPSNPHLREY LHWLVTDIPA TTGTTFGNEI DATA SEQUENCE VSYENPSPTA GIHRVVFILF RQLGRQTVYA PGWRQNFNTR EFAEIYNLGL DATA SEQUENCE PVAAVFYNSQ RE 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.311 176.300 0.019 0.000 0.893 6 R CA 0.000 56.108 56.100 0.014 0.000 0.921 6 R CB 0.000 30.310 30.300 0.017 0.000 0.687 7 D N 2.125 122.536 120.400 0.019 0.000 2.385 7 D HA 0.440 5.080 4.640 0.000 0.000 0.254 7 D C -1.665 174.674 176.300 0.066 0.000 1.053 7 D CA -1.408 52.611 54.000 0.031 0.000 0.992 7 D CB 2.517 43.324 40.800 0.011 0.000 1.145 7 D HN 0.140 nan 8.370 nan 0.000 0.523 8 P HA -0.060 nan 4.420 nan 0.000 0.222 8 P C 1.775 179.222 177.300 0.243 0.000 1.147 8 P CA 0.682 63.897 63.100 0.192 0.000 0.790 8 P CB 0.319 32.152 31.700 0.222 0.000 0.780 9 L N -1.255 120.079 121.223 0.186 0.000 2.156 9 L HA -0.055 4.285 4.340 0.000 0.000 0.208 9 L C 2.652 179.543 176.870 0.035 0.000 1.095 9 L CA 0.971 55.887 54.840 0.127 0.000 0.770 9 L CB -0.463 41.686 42.059 0.150 0.000 0.914 9 L HN -0.115 nan 8.230 nan 0.000 0.439 10 I N -1.437 119.157 120.570 0.038 0.000 2.400 10 I HA -0.174 3.996 4.170 0.000 0.000 0.248 10 I C 2.320 178.445 176.117 0.014 0.000 1.109 10 I CA 0.520 61.831 61.300 0.019 0.000 1.425 10 I CB 0.012 38.020 38.000 0.014 0.000 1.094 10 I HN -0.075 nan 8.210 nan 0.000 0.425 11 V N 0.732 120.666 119.914 0.034 0.000 2.407 11 V HA -0.255 3.865 4.120 0.000 0.000 0.248 11 V C 2.431 178.540 176.094 0.024 0.000 1.055 11 V CA 2.249 64.572 62.300 0.038 0.000 1.049 11 V CB -0.795 31.066 31.823 0.063 0.000 0.662 11 V HN 0.600 nan 8.190 nan 0.000 0.455 12 S N -0.805 114.899 115.700 0.007 0.000 2.562 12 S HA -0.005 4.465 4.470 0.000 0.000 0.221 12 S C 1.084 175.596 174.600 -0.148 0.000 0.975 12 S CA 0.140 58.291 58.200 -0.082 0.000 0.918 12 S CB -0.262 62.782 63.200 -0.258 0.000 0.772 12 S HN 0.599 nan 8.310 nan 0.000 0.531 13 R N -0.633 119.811 120.500 -0.093 0.000 3.875 13 R HA -0.133 4.207 4.340 0.000 0.000 0.321 13 R C 0.639 176.879 176.300 -0.101 0.000 1.196 13 R CA 0.648 56.706 56.100 -0.071 0.000 0.868 13 R CB -2.606 27.664 30.300 -0.050 0.000 1.333 13 R HN 0.424 nan 8.270 nan 0.000 0.522 14 V N 0.157 119.969 119.914 -0.171 0.000 2.307 14 V HA -0.135 3.985 4.120 0.000 0.000 0.245 14 V C 1.388 177.477 176.094 -0.009 0.000 1.045 14 V CA 1.915 64.128 62.300 -0.146 0.000 1.024 14 V CB 0.038 31.711 31.823 -0.250 0.000 0.651 14 V HN 0.186 nan 8.190 nan 0.000 0.449 15 V N 0.970 120.908 119.914 0.040 0.000 2.397 15 V HA 0.564 4.684 4.120 0.000 0.000 0.262 15 V C 1.000 177.122 176.094 0.046 0.000 1.047 15 V CA 1.234 63.592 62.300 0.097 0.000 1.003 15 V CB -0.258 31.644 31.823 0.131 0.000 1.037 15 V HN 0.653 nan 8.190 nan 0.000 0.480 16 G N 4.240 113.068 108.800 0.045 0.000 3.432 16 G HA2 -0.159 3.801 3.960 0.000 0.000 0.188 16 G HA3 -0.159 3.801 3.960 0.000 0.000 0.188 16 G C 0.553 175.465 174.900 0.021 0.000 2.301 16 G CA 0.210 45.326 45.100 0.027 0.000 1.337 16 G HN 0.526 nan 8.290 nan 0.000 0.406 17 D N 0.590 120.992 120.400 0.004 0.000 2.144 17 D HA 0.101 4.741 4.640 0.000 0.000 0.200 17 D C 2.518 178.829 176.300 0.018 0.000 0.978 17 D CA 1.887 55.888 54.000 0.001 0.000 0.833 17 D CB 0.157 40.943 40.800 -0.023 0.000 0.961 17 D HN 0.347 nan 8.370 nan 0.000 0.470 18 V N -0.501 119.428 119.914 0.025 0.000 2.854 18 V HA 0.183 4.303 4.120 0.000 0.000 0.236 18 V C 0.928 177.067 176.094 0.074 0.000 1.157 18 V CA 0.266 62.596 62.300 0.051 0.000 1.187 18 V CB 0.469 32.320 31.823 0.047 0.000 0.949 18 V HN -0.029 nan 8.190 nan 0.000 0.488 19 L N 0.117 121.387 121.223 0.079 0.000 2.322 19 L HA 0.585 4.925 4.340 0.000 0.000 0.269 19 L C -0.795 176.150 176.870 0.124 0.000 1.012 19 L CA -0.762 54.137 54.840 0.098 0.000 0.815 19 L CB 1.494 43.607 42.059 0.090 0.000 1.295 19 L HN 0.098 nan 8.230 nan 0.000 0.438 20 D N 1.109 121.592 120.400 0.138 0.000 2.348 20 D HA 0.283 4.923 4.640 0.000 0.000 0.249 20 D C -2.292 174.159 176.300 0.252 0.000 1.110 20 D CA -1.176 52.915 54.000 0.151 0.000 0.967 20 D CB 0.762 41.637 40.800 0.125 0.000 1.139 20 D HN 0.197 nan 8.370 nan 0.000 0.466 21 P HA 0.081 nan 4.420 nan 0.000 0.265 21 P C -0.628 176.849 177.300 0.295 0.000 1.187 21 P CA 0.238 63.450 63.100 0.186 0.000 0.766 21 P CB 0.069 31.820 31.700 0.085 0.000 0.820 22 F N -0.622 119.346 119.950 0.031 0.000 2.713 22 F HA 0.550 5.077 4.527 0.000 0.000 0.311 22 F C -1.376 174.439 175.800 0.026 0.000 1.141 22 F CA -1.508 56.510 58.000 0.030 0.000 0.939 22 F CB 0.957 39.974 39.000 0.028 0.000 1.325 22 F HN 0.029 nan 8.300 nan 0.000 0.453 23 N N 1.504 120.218 118.700 0.023 0.000 2.437 23 N HA 0.352 5.092 4.740 0.000 0.000 0.259 23 N C -0.966 174.568 175.510 0.039 0.000 0.983 23 N CA -0.528 52.471 53.050 -0.085 0.000 0.937 23 N CB 0.974 39.462 38.487 0.002 0.000 1.122 23 N HN 0.666 nan 8.380 nan 0.000 0.499 24 R N 1.324 121.765 120.500 -0.099 0.000 2.538 24 R HA 0.036 4.376 4.340 0.000 0.000 0.282 24 R C 0.710 177.060 176.300 0.084 0.000 1.009 24 R CA 0.482 56.639 56.100 0.095 0.000 1.063 24 R CB 0.309 30.622 30.300 0.022 0.000 0.945 24 R HN 0.785 nan 8.270 nan 0.000 0.414 25 S N 1.938 117.705 115.700 0.112 0.000 2.691 25 S HA 0.188 4.658 4.470 0.000 0.000 0.258 25 S C 0.396 175.019 174.600 0.039 0.000 1.078 25 S CA -0.364 57.877 58.200 0.069 0.000 1.000 25 S CB 0.458 63.710 63.200 0.086 0.000 0.942 25 S HN 0.377 nan 8.310 nan 0.000 0.521 26 I N 2.623 123.211 120.570 0.030 0.000 2.509 26 I HA 0.384 4.554 4.170 0.000 0.000 0.293 26 I C -0.371 175.713 176.117 -0.054 0.000 1.020 26 I CA -0.223 61.055 61.300 -0.037 0.000 1.088 26 I CB 2.195 40.140 38.000 -0.091 0.000 1.267 26 I HN -0.004 nan 8.210 nan 0.000 0.430 27 T N 6.638 121.147 114.554 -0.075 0.000 2.923 27 T HA 0.145 4.495 4.350 0.000 0.000 0.304 27 T C -0.537 174.116 174.700 -0.079 0.000 1.044 27 T CA 0.459 62.519 62.100 -0.068 0.000 1.141 27 T CB 0.013 68.833 68.868 -0.080 0.000 1.023 27 T HN 0.292 nan 8.240 nan 0.000 0.533 28 L N 4.314 125.509 121.223 -0.047 0.000 2.446 28 L HA 0.473 4.813 4.340 0.000 0.000 0.268 28 L C -1.076 175.762 176.870 -0.053 0.000 0.975 28 L CA -0.368 54.443 54.840 -0.048 0.000 0.848 28 L CB 1.361 43.416 42.059 -0.006 0.000 1.225 28 L HN 0.376 nan 8.230 nan 0.000 0.410 29 K N 5.074 125.426 120.400 -0.081 0.000 2.450 29 K HA 0.625 4.945 4.320 0.000 0.000 0.257 29 K C -1.423 175.090 176.600 -0.145 0.000 0.953 29 K CA -0.655 55.576 56.287 -0.092 0.000 0.844 29 K CB 2.565 35.020 32.500 -0.076 0.000 1.103 29 K HN 0.398 nan 8.250 nan 0.000 0.429 30 V N 2.682 122.478 119.914 -0.197 0.000 2.384 30 V HA 0.401 4.521 4.120 0.000 0.000 0.287 30 V C -0.198 175.738 176.094 -0.264 0.000 1.020 30 V CA -0.551 61.550 62.300 -0.333 0.000 0.850 30 V CB 1.716 33.161 31.823 -0.629 0.000 0.987 30 V HN 0.702 nan 8.190 nan 0.000 0.436 31 T N 4.559 118.939 114.554 -0.290 0.000 2.881 31 T HA 0.562 4.912 4.350 0.000 0.000 0.290 31 T C -1.186 173.340 174.700 -0.290 0.000 1.000 31 T CA -0.343 61.636 62.100 -0.202 0.000 0.978 31 T CB 1.026 69.820 68.868 -0.123 0.000 0.997 31 T HN 0.406 nan 8.240 nan 0.000 0.443 32 Y N 2.281 122.504 120.300 -0.128 0.000 2.417 32 Y HA 0.502 5.052 4.550 0.000 0.000 0.336 32 Y C 1.337 177.176 175.900 -0.101 0.000 0.961 32 Y CA 0.523 58.547 58.100 -0.126 0.000 1.215 32 Y CB 1.037 39.407 38.460 -0.151 0.000 1.120 32 Y HN 1.068 nan 8.280 nan 0.000 0.499 33 G N 2.771 111.593 108.800 0.037 0.000 2.620 33 G HA2 -0.389 3.571 3.960 0.000 0.000 0.315 33 G HA3 -0.389 3.571 3.960 0.000 0.000 0.315 33 G C 0.864 175.759 174.900 -0.009 0.000 1.179 33 G CA 0.823 45.927 45.100 0.007 0.000 0.971 33 G HN 0.582 nan 8.290 nan 0.000 0.544 34 Q N 0.689 120.485 119.800 -0.006 0.000 2.282 34 Q HA 0.186 4.526 4.340 0.000 0.000 0.206 34 Q C 0.598 176.589 176.000 -0.015 0.000 0.878 34 Q CA -0.135 55.659 55.803 -0.015 0.000 0.944 34 Q CB 0.417 29.145 28.738 -0.016 0.000 1.100 34 Q HN 0.442 nan 8.270 nan 0.000 0.509 35 R N 1.409 121.906 120.500 -0.005 0.000 2.198 35 R HA 0.211 4.551 4.340 0.000 0.000 0.339 35 R C -0.519 175.778 176.300 -0.006 0.000 1.020 35 R CA -0.196 55.898 56.100 -0.009 0.000 0.864 35 R CB 0.978 31.267 30.300 -0.018 0.000 1.105 35 R HN 0.133 nan 8.270 nan 0.000 0.463 36 E N 2.720 122.906 120.200 -0.023 0.000 2.324 36 E HA 0.057 4.407 4.350 0.000 0.000 0.271 36 E C -0.391 176.196 176.600 -0.022 0.000 1.028 36 E CA -0.332 56.048 56.400 -0.033 0.000 0.890 36 E CB 1.074 30.753 29.700 -0.035 0.000 1.004 36 E HN 0.215 nan 8.360 nan 0.000 0.431 37 V N 5.319 125.223 119.914 -0.017 0.000 2.446 37 V HA 0.034 4.154 4.120 0.000 0.000 0.276 37 V C 0.564 176.664 176.094 0.009 0.000 1.030 37 V CA 0.240 62.555 62.300 0.024 0.000 1.033 37 V CB 0.306 32.187 31.823 0.097 0.000 0.993 37 V HN 0.742 nan 8.190 nan 0.000 0.477 38 T N 1.449 115.995 114.554 -0.012 0.000 2.912 38 T HA 0.417 4.767 4.350 0.000 0.000 0.288 38 T C -0.156 174.476 174.700 -0.113 0.000 1.030 38 T CA -0.974 61.104 62.100 -0.037 0.000 1.020 38 T CB 0.861 69.708 68.868 -0.034 0.000 1.056 38 T HN 0.539 nan 8.240 nan 0.000 0.480 39 N N 0.801 119.410 118.700 -0.151 0.000 2.411 39 N HA 0.372 5.112 4.740 0.000 0.000 0.265 39 N C 1.347 176.527 175.510 -0.550 0.000 1.266 39 N CA 1.009 53.805 53.050 -0.423 0.000 0.889 39 N CB 0.062 38.470 38.487 -0.131 0.000 1.069 39 N HN 1.121 nan 8.380 nan 0.000 0.476 40 G N 1.502 109.663 108.800 -1.064 0.000 2.176 40 G HA2 -0.280 3.680 3.960 0.000 0.000 0.253 40 G HA3 -0.280 3.680 3.960 0.000 0.000 0.253 40 G C 0.074 174.885 174.900 -0.149 0.000 0.979 40 G CA -0.358 44.458 45.100 -0.474 0.000 0.641 40 G HN 0.510 nan 8.290 nan 0.000 0.530 41 L N 1.484 122.632 121.223 -0.126 0.000 2.490 41 L HA 0.448 4.788 4.340 0.000 0.000 0.274 41 L C 0.041 176.939 176.870 0.047 0.000 1.201 41 L CA -0.407 54.418 54.840 -0.024 0.000 0.869 41 L CB 0.339 42.382 42.059 -0.027 0.000 1.123 41 L HN 0.185 nan 8.230 nan 0.000 0.484 42 N N 6.058 124.780 118.700 0.035 0.000 2.408 42 N HA 0.367 5.107 4.740 0.000 0.000 0.257 42 N C -1.013 174.504 175.510 0.012 0.000 1.064 42 N CA -0.031 53.054 53.050 0.057 0.000 0.952 42 N CB 0.828 39.340 38.487 0.041 0.000 1.093 42 N HN 0.529 nan 8.380 nan 0.000 0.490 43 L N 2.214 123.453 121.223 0.027 0.000 2.346 43 L HA 0.482 4.822 4.340 0.000 0.000 0.276 43 L C 0.622 177.457 176.870 -0.058 0.000 1.006 43 L CA -0.851 53.925 54.840 -0.107 0.000 0.817 43 L CB 2.021 43.842 42.059 -0.396 0.000 1.272 43 L HN 0.235 nan 8.230 nan 0.000 0.421 44 R N 2.855 123.300 120.500 -0.093 0.000 2.490 44 R HA 0.162 4.502 4.340 0.000 0.000 0.280 44 R C -1.585 174.662 176.300 -0.088 0.000 1.077 44 R CA -1.425 54.634 56.100 -0.067 0.000 1.065 44 R CB 0.585 30.848 30.300 -0.062 0.000 1.003 44 R HN 0.314 nan 8.270 nan 0.000 0.470 45 P HA -0.249 nan 4.420 nan 0.000 0.217 45 P C 0.907 178.167 177.300 -0.067 0.000 1.148 45 P CA 1.559 64.621 63.100 -0.064 0.000 0.834 45 P CB 0.184 31.849 31.700 -0.058 0.000 0.783 46 S N -1.552 114.110 115.700 -0.064 0.000 2.481 46 S HA -0.125 4.345 4.470 0.000 0.000 0.231 46 S C 1.781 176.336 174.600 -0.075 0.000 0.996 46 S CA 0.709 58.876 58.200 -0.055 0.000 0.942 46 S CB -0.896 62.279 63.200 -0.042 0.000 0.768 46 S HN 0.272 nan 8.310 nan 0.000 0.520 47 Q N 0.641 120.365 119.800 -0.126 0.000 2.398 47 Q HA 0.159 4.499 4.340 0.000 0.000 0.204 47 Q C 1.523 177.349 176.000 -0.291 0.000 0.932 47 Q CA 0.887 56.585 55.803 -0.175 0.000 0.916 47 Q CB 0.314 28.928 28.738 -0.206 0.000 1.024 47 Q HN 0.704 nan 8.270 nan 0.000 0.504 48 V N -3.279 116.450 119.914 -0.310 0.000 3.319 48 V HA 0.132 4.252 4.120 0.000 0.000 0.317 48 V C 1.423 177.561 176.094 0.073 0.000 1.411 48 V CA -0.091 61.983 62.300 -0.376 0.000 1.112 48 V CB 0.181 31.677 31.823 -0.544 0.000 1.031 48 V HN 0.123 nan 8.190 nan 0.000 0.448 49 Q N 1.693 121.518 119.800 0.042 0.000 2.173 49 Q HA -0.146 4.194 4.340 0.000 0.000 0.208 49 Q C 0.307 176.408 176.000 0.168 0.000 0.989 49 Q CA 2.060 57.920 55.803 0.095 0.000 0.872 49 Q CB -0.002 28.757 28.738 0.035 0.000 0.909 49 Q HN 0.843 nan 8.270 nan 0.000 0.420 50 N N 0.107 118.867 118.700 0.100 0.000 2.432 50 N HA 0.160 4.900 4.740 0.000 0.000 0.292 50 N C -1.315 173.956 175.510 -0.399 0.000 1.193 50 N CA -0.664 52.355 53.050 -0.052 0.000 0.878 50 N CB 1.059 39.505 38.487 -0.068 0.000 1.252 50 N HN -0.008 nan 8.380 nan 0.000 0.520 51 K N 0.338 120.184 120.400 -0.923 0.000 2.436 51 K HA 0.257 4.578 4.320 0.000 0.000 0.275 51 K C -2.431 173.664 176.600 -0.842 0.000 0.999 51 K CA -1.054 54.252 56.287 -1.634 0.000 0.980 51 K CB 0.021 31.650 32.500 -1.451 0.000 0.919 51 K HN 0.275 nan 8.250 nan 0.000 0.484 52 P HA 0.123 nan 4.420 nan 0.000 0.276 52 P C -0.796 176.292 177.300 -0.354 0.000 1.261 52 P CA -0.609 62.011 63.100 -0.801 0.000 0.800 52 P CB 0.656 31.531 31.700 -1.375 0.000 1.066 53 R N 0.209 120.551 120.500 -0.264 0.000 2.438 53 R HA 0.413 4.753 4.340 0.000 0.000 0.287 53 R C -0.655 175.580 176.300 -0.109 0.000 1.077 53 R CA -0.548 55.482 56.100 -0.116 0.000 1.034 53 R CB 0.457 30.703 30.300 -0.091 0.000 0.993 53 R HN 0.296 nan 8.270 nan 0.000 0.459 54 V N 3.533 123.435 119.914 -0.021 0.000 2.443 54 V HA 0.231 4.351 4.120 0.000 0.000 0.293 54 V C -0.012 176.063 176.094 -0.033 0.000 1.021 54 V CA -0.675 61.599 62.300 -0.045 0.000 0.848 54 V CB 1.899 33.717 31.823 -0.008 0.000 0.998 54 V HN 0.658 nan 8.190 nan 0.000 0.424 55 E N 4.357 124.520 120.200 -0.063 0.000 2.204 55 E HA 0.693 5.044 4.350 0.000 0.000 0.276 55 E C -0.805 175.739 176.600 -0.092 0.000 0.974 55 E CA -0.570 55.790 56.400 -0.067 0.000 0.815 55 E CB 2.606 32.264 29.700 -0.070 0.000 1.119 55 E HN 0.742 nan 8.360 nan 0.000 0.393 56 I N -1.429 119.070 120.570 -0.118 0.000 2.892 56 I HA 0.746 4.916 4.170 0.000 0.000 0.306 56 I C 0.190 176.181 176.117 -0.210 0.000 1.078 56 I CA -0.745 60.450 61.300 -0.175 0.000 1.032 56 I CB 2.034 39.903 38.000 -0.220 0.000 1.229 56 I HN 0.517 nan 8.210 nan 0.000 0.435 57 G N 1.452 110.103 108.800 -0.249 0.000 2.782 57 G HA2 0.844 4.804 3.960 0.000 0.000 0.201 57 G HA3 0.844 4.804 3.960 0.000 0.000 0.201 57 G C -0.237 174.492 174.900 -0.286 0.000 1.374 57 G CA -0.702 44.269 45.100 -0.215 0.000 1.039 57 G HN 1.487 nan 8.290 nan 0.000 0.576 58 G N -2.246 106.448 108.800 -0.177 0.000 2.347 58 G HA2 0.261 4.221 3.960 0.000 0.000 0.321 58 G HA3 0.261 4.221 3.960 0.000 0.000 0.321 58 G C -0.226 174.650 174.900 -0.039 0.000 1.412 58 G CA 0.382 45.417 45.100 -0.107 0.000 0.990 58 G HN 0.580 nan 8.290 nan 0.000 0.637 59 E N -1.082 119.125 120.200 0.011 0.000 2.538 59 E HA 0.074 4.424 4.350 0.000 0.000 0.188 59 E C -0.138 176.459 176.600 -0.003 0.000 1.014 59 E CA -0.368 56.033 56.400 0.001 0.000 1.140 59 E CB 0.399 30.107 29.700 0.015 0.000 1.262 59 E HN 0.406 nan 8.360 nan 0.000 0.488 60 D N 1.438 121.846 120.400 0.013 0.000 2.371 60 D HA 0.014 4.654 4.640 0.000 0.000 0.256 60 D C 1.045 177.327 176.300 -0.030 0.000 1.193 60 D CA 0.162 54.158 54.000 -0.007 0.000 0.881 60 D CB 1.106 41.906 40.800 -0.001 0.000 1.143 60 D HN 0.186 nan 8.370 nan 0.000 0.473 61 L N 3.682 124.871 121.223 -0.057 0.000 2.376 61 L HA -0.049 4.291 4.340 0.000 0.000 0.219 61 L C 2.137 178.904 176.870 -0.171 0.000 1.133 61 L CA 0.593 55.373 54.840 -0.100 0.000 0.816 61 L CB -0.016 41.992 42.059 -0.086 0.000 0.933 61 L HN 0.251 nan 8.230 nan 0.000 0.449 62 R N -0.474 119.941 120.500 -0.142 0.000 2.299 62 R HA 0.038 4.378 4.340 0.000 0.000 0.197 62 R C 0.351 176.481 176.300 -0.283 0.000 0.971 62 R CA -0.049 55.947 56.100 -0.173 0.000 1.030 62 R CB -0.172 30.097 30.300 -0.052 0.000 0.932 62 R HN 0.431 nan 8.270 nan 0.000 0.477 63 N N -0.083 118.459 118.700 -0.262 0.000 2.467 63 N HA 0.199 4.939 4.740 0.000 0.000 0.262 63 N C -1.025 174.179 175.510 -0.511 0.000 1.234 63 N CA 0.046 52.935 53.050 -0.268 0.000 0.952 63 N CB 0.555 38.934 38.487 -0.181 0.000 1.158 63 N HN -0.141 nan 8.380 nan 0.000 0.463 64 F N 0.721 120.538 119.950 -0.222 0.000 2.577 64 F HA 0.471 4.998 4.527 0.000 0.000 0.318 64 F C -0.771 174.822 175.800 -0.344 0.000 1.065 64 F CA -0.614 57.314 58.000 -0.120 0.000 0.929 64 F CB 1.171 40.130 39.000 -0.070 0.000 1.237 64 F HN 0.301 nan 8.300 nan 0.000 0.468 65 Y N -0.295 120.126 120.300 0.201 0.000 2.536 65 Y HA 0.589 5.139 4.550 0.000 0.000 0.347 65 Y C -0.154 175.822 175.900 0.125 0.000 1.000 65 Y CA -1.027 57.154 58.100 0.135 0.000 1.051 65 Y CB 2.475 40.981 38.460 0.078 0.000 1.259 65 Y HN 0.372 nan 8.280 nan 0.000 0.468 66 T N 3.525 118.252 114.554 0.287 0.000 2.807 66 T HA 0.495 4.845 4.350 0.000 0.000 0.279 66 T C -1.498 173.359 174.700 0.263 0.000 0.993 66 T CA -0.509 61.724 62.100 0.221 0.000 0.970 66 T CB 0.805 69.792 68.868 0.198 0.000 0.950 66 T HN 0.411 nan 8.240 nan 0.000 0.441 67 L N 5.355 126.648 121.223 0.116 0.000 2.287 67 L HA 0.713 5.053 4.340 0.000 0.000 0.287 67 L C -0.992 175.903 176.870 0.042 0.000 1.022 67 L CA -0.417 54.471 54.840 0.081 0.000 0.814 67 L CB 1.111 43.138 42.059 -0.053 0.000 1.217 67 L HN 0.401 nan 8.230 nan 0.000 0.420 68 V N 6.235 126.239 119.914 0.149 0.000 2.435 68 V HA 0.482 4.602 4.120 0.000 0.000 0.290 68 V C 0.008 176.146 176.094 0.073 0.000 1.030 68 V CA -0.498 61.841 62.300 0.065 0.000 0.881 68 V CB 1.558 33.481 31.823 0.166 0.000 0.983 68 V HN 0.865 nan 8.190 nan 0.000 0.445 69 M N 7.123 126.732 119.600 0.015 0.000 2.085 69 M HA 0.682 5.162 4.480 0.000 0.000 0.309 69 M C -1.210 175.050 176.300 -0.066 0.000 0.947 69 M CA -0.500 54.753 55.300 -0.079 0.000 0.918 69 M CB 1.279 33.898 32.600 0.031 0.000 1.504 69 M HN 0.635 nan 8.290 nan 0.000 0.420 70 V N 1.068 120.941 119.914 -0.068 0.000 2.960 70 V HA 0.722 4.842 4.120 0.000 0.000 0.315 70 V C -1.227 174.919 176.094 0.087 0.000 1.087 70 V CA -0.676 61.646 62.300 0.038 0.000 0.982 70 V CB 2.026 33.888 31.823 0.065 0.000 1.039 70 V HN 0.789 nan 8.190 nan 0.000 0.437 71 D N 2.959 123.486 120.400 0.212 0.000 2.461 71 D HA 0.504 5.144 4.640 0.000 0.000 0.240 71 D C -1.923 174.449 176.300 0.120 0.000 1.094 71 D CA -2.150 51.954 54.000 0.174 0.000 0.868 71 D CB 2.377 43.372 40.800 0.325 0.000 1.062 71 D HN 0.422 nan 8.370 nan 0.000 0.530 72 P HA 0.055 nan 4.420 nan 0.000 0.237 72 P C -0.183 177.093 177.300 -0.040 0.000 1.178 72 P CA 0.421 63.530 63.100 0.016 0.000 0.766 72 P CB 0.539 32.232 31.700 -0.012 0.000 0.876 73 D N 0.035 120.374 120.400 -0.101 0.000 2.738 73 D HA 0.157 4.797 4.640 0.000 0.000 0.246 73 D C -0.151 175.941 176.300 -0.346 0.000 1.270 73 D CA -0.123 53.714 54.000 -0.271 0.000 0.833 73 D CB 0.947 41.486 40.800 -0.434 0.000 1.040 73 D HN 0.014 nan 8.370 nan 0.000 0.487 74 V N 2.462 122.297 119.914 -0.131 0.000 2.435 74 V HA 0.202 4.322 4.120 0.000 0.000 0.290 74 V C -1.351 174.625 176.094 -0.196 0.000 1.030 74 V CA -1.365 60.888 62.300 -0.077 0.000 0.881 74 V CB 2.233 34.057 31.823 0.000 0.000 0.983 74 V HN -0.040 nan 8.190 nan 0.000 0.445 75 P HA 0.023 nan 4.420 nan 0.000 0.231 75 P C 0.305 177.606 177.300 0.002 0.000 1.168 75 P CA 0.685 63.740 63.100 -0.074 0.000 0.779 75 P CB 0.600 32.251 31.700 -0.081 0.000 0.844 76 S N -2.112 113.526 115.700 -0.102 0.000 2.537 76 S HA 0.490 4.960 4.470 0.000 0.000 0.270 76 S C -2.637 171.859 174.600 -0.173 0.000 1.142 76 S CA -1.366 56.763 58.200 -0.117 0.000 0.870 76 S CB 1.803 65.000 63.200 -0.005 0.000 1.112 76 S HN -0.341 nan 8.310 nan 0.000 0.466 77 P HA -0.115 nan 4.420 nan 0.000 0.217 77 P C 1.531 178.788 177.300 -0.071 0.000 1.148 77 P CA 1.892 64.903 63.100 -0.149 0.000 0.828 77 P CB -0.060 31.568 31.700 -0.120 0.000 0.783 78 S N -2.636 113.038 115.700 -0.042 0.000 2.496 78 S HA -0.030 4.440 4.470 0.000 0.000 0.224 78 S C 1.007 175.607 174.600 0.000 0.000 0.996 78 S CA 0.268 58.460 58.200 -0.014 0.000 0.927 78 S CB -0.779 62.420 63.200 -0.002 0.000 0.774 78 S HN 0.137 nan 8.310 nan 0.000 0.524 79 N N 1.701 120.401 118.700 -0.000 0.000 2.752 79 N HA 0.253 4.993 4.740 0.000 0.000 0.260 79 N C -3.165 172.350 175.510 0.009 0.000 1.562 79 N CA -1.271 51.802 53.050 0.039 0.000 0.788 79 N CB 1.397 39.934 38.487 0.083 0.000 1.192 79 N HN 0.137 nan 8.380 nan 0.000 0.503 80 P HA 0.121 nan 4.420 nan 0.000 0.214 80 P C 0.556 177.834 177.300 -0.037 0.000 1.826 80 P CA -0.123 62.932 63.100 -0.074 0.000 0.977 80 P CB -0.753 30.908 31.700 -0.066 0.000 1.930 81 H N 0.299 119.376 119.070 0.012 0.000 2.529 81 H HA 0.117 4.673 4.556 0.000 0.000 0.277 81 H C 0.711 176.063 175.328 0.039 0.000 0.999 81 H CA 0.251 56.311 56.048 0.020 0.000 1.256 81 H CB -0.073 29.696 29.762 0.012 0.000 1.402 81 H HN 0.239 nan 8.280 nan 0.000 0.566 82 L N 1.105 122.203 121.223 -0.209 0.000 2.628 82 L HA 0.143 4.483 4.340 0.000 0.000 0.229 82 L C 1.103 178.012 176.870 0.065 0.000 1.137 82 L CA -0.224 54.599 54.840 -0.028 0.000 0.909 82 L CB -0.055 41.958 42.059 -0.077 0.000 1.137 82 L HN 0.081 nan 8.230 nan 0.000 0.470 83 R N 1.996 122.520 120.500 0.041 0.000 2.537 83 R HA -0.046 4.294 4.340 0.000 0.000 0.281 83 R C -0.247 176.117 176.300 0.107 0.000 0.988 83 R CA 0.376 56.517 56.100 0.068 0.000 1.077 83 R CB 0.419 30.741 30.300 0.037 0.000 0.932 83 R HN 0.193 nan 8.270 nan 0.000 0.409 84 E N 2.724 123.009 120.200 0.142 0.000 2.248 84 E HA 0.084 4.434 4.350 0.000 0.000 0.272 84 E C -1.433 175.277 176.600 0.184 0.000 1.008 84 E CA -0.610 55.886 56.400 0.161 0.000 0.856 84 E CB 1.036 30.852 29.700 0.193 0.000 1.120 84 E HN 0.468 nan 8.360 nan 0.000 0.397 85 Y N 2.268 122.582 120.300 0.023 0.000 2.367 85 Y HA 0.271 4.821 4.550 0.000 0.000 0.342 85 Y C -0.872 174.914 175.900 -0.190 0.000 0.979 85 Y CA -0.938 57.111 58.100 -0.084 0.000 1.161 85 Y CB 0.535 38.900 38.460 -0.160 0.000 1.155 85 Y HN 0.384 nan 8.280 nan 0.000 0.503 86 L N 7.062 127.900 121.223 -0.642 0.000 2.385 86 L HA 0.159 4.499 4.340 0.000 0.000 0.281 86 L C 0.441 176.985 176.870 -0.544 0.000 1.106 86 L CA 0.536 54.995 54.840 -0.634 0.000 0.856 86 L CB 0.067 41.576 42.059 -0.917 0.000 1.186 86 L HN 0.773 nan 8.230 nan 0.000 0.453 87 H N 4.114 123.082 119.070 -0.169 0.000 2.547 87 H HA 0.091 4.647 4.556 0.000 0.000 0.272 87 H C -0.778 174.559 175.328 0.015 0.000 0.971 87 H CA 0.475 56.482 56.048 -0.068 0.000 1.245 87 H CB 0.584 30.290 29.762 -0.094 0.000 1.440 87 H HN 0.601 nan 8.280 nan 0.000 0.540 88 W N 0.595 121.852 121.300 -0.071 0.000 3.645 88 W HA 0.440 5.100 4.660 0.000 0.000 0.285 88 W C -2.152 174.325 176.519 -0.071 0.000 1.266 88 W CA -1.059 56.294 57.345 0.013 0.000 1.212 88 W CB 0.696 30.285 29.460 0.215 0.000 1.306 88 W HN -0.233 nan 8.180 nan 0.000 0.552 89 L N 5.920 127.125 121.223 -0.030 0.000 2.516 89 L HA 0.670 5.010 4.340 0.000 0.000 0.267 89 L C -1.608 175.118 176.870 -0.240 0.000 0.957 89 L CA -0.820 53.899 54.840 -0.203 0.000 0.860 89 L CB 1.775 43.702 42.059 -0.220 0.000 1.265 89 L HN 0.144 nan 8.230 nan 0.000 0.403 90 V N 3.043 122.773 119.914 -0.307 0.000 2.531 90 V HA 0.549 4.669 4.120 0.000 0.000 0.301 90 V C -0.061 175.969 176.094 -0.107 0.000 1.034 90 V CA -0.382 61.767 62.300 -0.252 0.000 0.865 90 V CB 1.992 33.551 31.823 -0.441 0.000 0.995 90 V HN 0.793 nan 8.190 nan 0.000 0.424 91 T N 1.556 116.072 114.554 -0.064 0.000 2.926 91 T HA 0.481 4.831 4.350 0.000 0.000 0.289 91 T C -0.556 174.139 174.700 -0.007 0.000 1.054 91 T CA -0.166 61.914 62.100 -0.033 0.000 1.015 91 T CB 1.081 69.892 68.868 -0.096 0.000 1.167 91 T HN 0.867 nan 8.240 nan 0.000 0.526 92 D N 1.065 121.473 120.400 0.013 0.000 2.689 92 D HA -0.144 4.496 4.640 0.000 0.000 0.237 92 D C -0.317 176.169 176.300 0.310 0.000 1.148 92 D CA 0.659 54.697 54.000 0.063 0.000 0.656 92 D CB -1.451 39.235 40.800 -0.191 0.000 1.050 92 D HN 0.497 nan 8.370 nan 0.000 0.426 93 I N 0.727 121.483 120.570 0.311 0.000 2.379 93 I HA 0.153 4.323 4.170 0.000 0.000 0.290 93 I C -1.859 174.460 176.117 0.335 0.000 1.063 93 I CA -1.645 59.828 61.300 0.289 0.000 1.351 93 I CB 0.646 38.759 38.000 0.188 0.000 1.410 93 I HN -0.267 nan 8.210 nan 0.000 0.505 94 P HA 0.040 nan 4.420 nan 0.000 0.268 94 P C -0.376 176.890 177.300 -0.057 0.000 1.205 94 P CA -0.272 62.771 63.100 -0.094 0.000 0.771 94 P CB 0.574 32.230 31.700 -0.073 0.000 0.858 95 A N 3.404 126.187 122.820 -0.061 0.000 2.587 95 A HA 0.239 4.559 4.320 0.000 0.000 0.235 95 A C 1.204 178.703 177.584 -0.141 0.000 1.044 95 A CA 1.311 53.337 52.037 -0.019 0.000 0.754 95 A CB -1.220 17.809 19.000 0.048 0.000 0.968 95 A HN 0.971 nan 8.150 nan 0.000 0.509 96 T N -0.987 113.453 114.554 -0.191 0.000 5.334 96 T HA -0.279 4.072 4.350 0.000 0.000 0.288 96 T C 0.696 175.274 174.700 -0.204 0.000 1.733 96 T CA 2.815 64.805 62.100 -0.183 0.000 2.925 96 T CB -2.817 65.962 68.868 -0.148 0.000 1.649 96 T HN 2.425 nan 8.240 nan 0.000 1.007 97 T N -1.809 112.618 114.554 -0.212 0.000 2.124 97 T HA 0.775 5.125 4.350 0.000 0.000 0.184 97 T C 1.119 175.750 174.700 -0.115 0.000 0.688 97 T CA 0.402 62.341 62.100 -0.268 0.000 1.680 97 T CB 1.234 69.819 68.868 -0.471 0.000 3.188 97 T HN 1.862 nan 8.240 nan 0.000 0.398 98 G N -0.505 108.299 108.800 0.008 0.000 2.441 98 G HA2 0.410 4.370 3.960 0.000 0.000 0.294 98 G HA3 0.410 4.370 3.960 0.000 0.000 0.294 98 G C 0.559 175.543 174.900 0.140 0.000 1.393 98 G CA 0.290 45.430 45.100 0.067 0.000 0.796 98 G HN 0.792 nan 8.290 nan 0.000 0.494 99 T N -2.582 112.019 114.554 0.079 0.000 2.833 99 T HA -0.107 4.243 4.350 0.000 0.000 0.269 99 T C 2.170 176.938 174.700 0.114 0.000 1.054 99 T CA 2.498 64.623 62.100 0.041 0.000 1.135 99 T CB -0.523 68.311 68.868 -0.058 0.000 0.869 99 T HN 0.446 nan 8.240 nan 0.000 0.466 100 T N 1.085 115.730 114.554 0.152 0.000 2.897 100 T HA 0.023 4.373 4.350 0.000 0.000 0.271 100 T C 0.848 175.505 174.700 -0.072 0.000 1.084 100 T CA 1.010 63.142 62.100 0.053 0.000 1.123 100 T CB -0.485 68.407 68.868 0.041 0.000 0.865 100 T HN 0.501 nan 8.240 nan 0.000 0.496 101 F N 0.220 120.190 119.950 0.034 0.000 2.721 101 F HA 0.387 4.914 4.527 0.000 0.000 0.301 101 F C 1.706 177.542 175.800 0.059 0.000 1.096 101 F CA -0.682 57.345 58.000 0.044 0.000 1.308 101 F CB 0.006 39.030 39.000 0.041 0.000 1.086 101 F HN 0.091 nan 8.300 nan 0.000 0.587 102 G N -0.567 108.340 108.800 0.179 0.000 2.606 102 G HA2 0.176 4.136 3.960 0.000 0.000 0.262 102 G HA3 0.176 4.136 3.960 0.000 0.000 0.262 102 G C -1.034 173.895 174.900 0.048 0.000 1.394 102 G CA -0.428 44.742 45.100 0.117 0.000 1.044 102 G HN 0.011 nan 8.290 nan 0.000 0.553 103 N N -0.005 118.701 118.700 0.011 0.000 2.518 103 N HA 0.159 4.899 4.740 0.000 0.000 0.254 103 N C -0.847 174.655 175.510 -0.014 0.000 0.979 103 N CA -0.478 52.566 53.050 -0.009 0.000 0.930 103 N CB 1.544 40.006 38.487 -0.042 0.000 1.152 103 N HN 0.516 nan 8.380 nan 0.000 0.505 104 E N 3.954 124.171 120.200 0.028 0.000 1.985 104 E HA 0.034 4.384 4.350 0.000 0.000 0.268 104 E C 1.221 177.855 176.600 0.057 0.000 1.219 104 E CA -0.027 56.416 56.400 0.072 0.000 0.942 104 E CB -0.046 29.768 29.700 0.189 0.000 1.045 104 E HN 0.717 nan 8.360 nan 0.000 0.413 105 I N 1.368 121.946 120.570 0.013 0.000 3.462 105 I HA 0.173 4.343 4.170 0.000 0.000 0.290 105 I C -0.198 175.935 176.117 0.028 0.000 1.236 105 I CA -0.270 61.035 61.300 0.008 0.000 1.418 105 I CB 0.720 38.701 38.000 -0.032 0.000 1.102 105 I HN 0.098 nan 8.210 nan 0.000 0.441 106 V N 2.816 122.758 119.914 0.048 0.000 2.409 106 V HA 0.314 4.434 4.120 0.000 0.000 0.290 106 V C 0.349 176.581 176.094 0.230 0.000 1.017 106 V CA -0.612 61.729 62.300 0.069 0.000 0.841 106 V CB 1.427 33.230 31.823 -0.034 0.000 1.003 106 V HN 0.468 nan 8.190 nan 0.000 0.426 107 S N 4.614 120.441 115.700 0.212 0.000 2.573 107 S HA 0.266 4.737 4.470 0.000 0.000 0.277 107 S C -0.346 174.409 174.600 0.260 0.000 1.346 107 S CA -0.144 58.225 58.200 0.282 0.000 1.034 107 S CB 0.295 63.595 63.200 0.167 0.000 0.879 107 S HN 0.700 nan 8.310 nan 0.000 0.528 108 Y N 1.553 121.806 120.300 -0.077 0.000 2.569 108 Y HA 0.219 4.769 4.550 0.000 0.000 0.332 108 Y C 0.450 176.293 175.900 -0.095 0.000 1.120 108 Y CA 0.244 58.114 58.100 -0.385 0.000 1.416 108 Y CB 0.266 38.131 38.460 -0.991 0.000 1.210 108 Y HN 0.881 nan 8.280 nan 0.000 0.528 109 E N 7.221 127.208 120.200 -0.354 0.000 2.145 109 E HA 0.153 4.503 4.350 0.000 0.000 0.270 109 E C -0.884 175.490 176.600 -0.377 0.000 0.906 109 E CA -0.958 55.344 56.400 -0.164 0.000 0.761 109 E CB 0.473 30.206 29.700 0.054 0.000 1.116 109 E HN 0.819 nan 8.360 nan 0.000 0.408 110 N N 4.415 122.978 118.700 -0.229 0.000 2.513 110 N HA 0.147 4.887 4.740 0.000 0.000 0.268 110 N C -2.455 172.984 175.510 -0.118 0.000 1.180 110 N CA -1.182 51.763 53.050 -0.176 0.000 0.948 110 N CB 0.722 39.266 38.487 0.094 0.000 1.083 110 N HN 0.193 nan 8.380 nan 0.000 0.455 111 P HA 0.099 nan 4.420 nan 0.000 0.271 111 P C -0.834 176.397 177.300 -0.115 0.000 1.226 111 P CA -0.219 62.756 63.100 -0.208 0.000 0.765 111 P CB 0.603 32.109 31.700 -0.324 0.000 0.835 112 S N 2.671 118.300 115.700 -0.118 0.000 2.279 112 S HA 0.438 4.908 4.470 0.000 0.000 0.176 112 S C -2.670 171.812 174.600 -0.197 0.000 1.554 112 S CA -1.530 56.593 58.200 -0.128 0.000 1.242 112 S CB -0.124 63.026 63.200 -0.083 0.000 1.163 112 S HN 0.168 nan 8.310 nan 0.000 0.449 113 P HA 0.192 nan 4.420 nan 0.000 0.265 113 P C 0.835 177.988 177.300 -0.246 0.000 1.193 113 P CA -0.156 62.632 63.100 -0.520 0.000 0.765 113 P CB 0.625 31.884 31.700 -0.734 0.000 0.823 114 T N -0.766 113.694 114.554 -0.156 0.000 3.014 114 T HA 0.484 4.834 4.350 0.000 0.000 0.250 114 T C 0.506 175.201 174.700 -0.008 0.000 1.060 114 T CA -0.028 62.035 62.100 -0.061 0.000 1.040 114 T CB 0.350 69.193 68.868 -0.040 0.000 0.971 114 T HN 0.517 nan 8.240 nan 0.000 0.497 115 A N 0.367 123.216 122.820 0.048 0.000 2.459 115 A HA 0.765 5.085 4.320 0.000 0.000 0.296 115 A C 0.428 178.126 177.584 0.190 0.000 1.039 115 A CA -0.223 51.874 52.037 0.099 0.000 0.698 115 A CB 0.814 19.865 19.000 0.084 0.000 1.261 115 A HN 1.205 nan 8.150 nan 0.000 0.405 116 G N 0.373 109.247 108.800 0.122 0.000 2.804 116 G HA2 -0.026 3.934 3.960 0.000 0.000 0.230 116 G HA3 -0.026 3.934 3.960 0.000 0.000 0.230 116 G C -0.316 174.705 174.900 0.202 0.000 1.386 116 G CA -0.105 45.069 45.100 0.123 0.000 0.875 116 G HN 1.379 nan 8.290 nan 0.000 0.557 117 I N 1.655 122.313 120.570 0.147 0.000 2.325 117 I HA 0.290 4.460 4.170 0.000 0.000 0.291 117 I C 0.731 176.957 176.117 0.182 0.000 1.019 117 I CA -0.340 61.060 61.300 0.167 0.000 1.302 117 I CB 0.794 38.857 38.000 0.106 0.000 1.401 117 I HN 0.387 nan 8.210 nan 0.000 0.485 118 H N 6.475 125.557 119.070 0.020 0.000 2.458 118 H HA 0.438 4.994 4.556 0.000 0.000 0.330 118 H C -0.409 174.923 175.328 0.007 0.000 1.111 118 H CA -0.949 55.099 56.048 0.001 0.000 1.245 118 H CB 1.425 31.174 29.762 -0.021 0.000 1.456 118 H HN 0.424 nan 8.280 nan 0.000 0.488 119 R N 1.931 122.472 120.500 0.068 0.000 2.265 119 R HA 0.292 4.632 4.340 0.000 0.000 0.314 119 R C -0.752 175.531 176.300 -0.029 0.000 1.053 119 R CA -0.538 55.597 56.100 0.060 0.000 0.931 119 R CB 1.033 31.292 30.300 -0.069 0.000 1.024 119 R HN 0.238 nan 8.270 nan 0.000 0.457 120 V N 4.457 124.278 119.914 -0.156 0.000 2.357 120 V HA 0.307 4.427 4.120 0.000 0.000 0.284 120 V C -0.274 175.675 176.094 -0.241 0.000 1.018 120 V CA -0.790 61.270 62.300 -0.400 0.000 0.841 120 V CB 1.696 32.947 31.823 -0.953 0.000 0.991 120 V HN 0.451 nan 8.190 nan 0.000 0.437 121 V N 5.287 125.081 119.914 -0.201 0.000 2.409 121 V HA 0.536 4.656 4.120 0.000 0.000 0.291 121 V C -0.659 175.337 176.094 -0.163 0.000 1.020 121 V CA -0.549 61.736 62.300 -0.025 0.000 0.848 121 V CB 1.405 33.251 31.823 0.038 0.000 0.990 121 V HN 0.644 nan 8.190 nan 0.000 0.430 122 F N 5.173 125.248 119.950 0.208 0.000 2.415 122 F HA 0.721 5.248 4.527 0.000 0.000 0.348 122 F C 0.015 175.883 175.800 0.114 0.000 1.119 122 F CA -0.640 57.470 58.000 0.184 0.000 1.069 122 F CB 1.274 40.401 39.000 0.211 0.000 1.124 122 F HN 0.254 nan 8.300 nan 0.000 0.472 123 I N 4.395 125.092 120.570 0.212 0.000 2.498 123 I HA 0.373 4.543 4.170 0.000 0.000 0.290 123 I C -1.206 174.906 176.117 -0.009 0.000 1.032 123 I CA -0.691 60.621 61.300 0.021 0.000 1.073 123 I CB 1.931 39.913 38.000 -0.030 0.000 1.251 123 I HN 0.351 nan 8.210 nan 0.000 0.426 124 L N 6.724 127.851 121.223 -0.159 0.000 2.317 124 L HA 0.684 5.024 4.340 0.000 0.000 0.281 124 L C -1.408 175.344 176.870 -0.197 0.000 1.024 124 L CA -0.005 54.812 54.840 -0.038 0.000 0.810 124 L CB 0.922 42.985 42.059 0.006 0.000 1.240 124 L HN 0.321 nan 8.230 nan 0.000 0.427 125 F N 3.033 123.088 119.950 0.174 0.000 2.576 125 F HA 0.578 5.105 4.527 0.000 0.000 0.313 125 F C 0.085 175.982 175.800 0.163 0.000 1.078 125 F CA -0.764 57.326 58.000 0.150 0.000 0.921 125 F CB 1.562 40.625 39.000 0.105 0.000 1.232 125 F HN 0.334 nan 8.300 nan 0.000 0.459 126 R N 1.901 122.537 120.500 0.228 0.000 2.357 126 R HA 0.362 4.702 4.340 0.000 0.000 0.296 126 R C -0.769 175.484 176.300 -0.078 0.000 1.052 126 R CA -0.355 55.635 56.100 -0.183 0.000 0.988 126 R CB 0.801 30.974 30.300 -0.212 0.000 1.025 126 R HN 0.760 nan 8.270 nan 0.000 0.469 127 Q N 2.882 122.595 119.800 -0.144 0.000 2.221 127 Q HA 0.142 4.482 4.340 0.000 0.000 0.242 127 Q C 0.893 176.859 176.000 -0.056 0.000 0.940 127 Q CA -0.564 55.200 55.803 -0.065 0.000 0.896 127 Q CB 1.459 30.168 28.738 -0.049 0.000 1.226 127 Q HN 0.589 nan 8.270 nan 0.000 0.463 128 L N 0.083 121.283 121.223 -0.037 0.000 2.156 128 L HA 0.053 4.393 4.340 0.000 0.000 0.208 128 L C 0.716 177.579 176.870 -0.011 0.000 1.095 128 L CA 1.218 56.044 54.840 -0.023 0.000 0.770 128 L CB -0.091 41.956 42.059 -0.020 0.000 0.914 128 L HN 0.844 nan 8.230 nan 0.000 0.439 129 G N -1.414 107.374 108.800 -0.021 0.000 2.550 129 G HA2 0.258 4.218 3.960 0.000 0.000 0.293 129 G HA3 0.258 4.218 3.960 0.000 0.000 0.293 129 G C -1.260 173.579 174.900 -0.102 0.000 1.402 129 G CA -0.766 44.326 45.100 -0.014 0.000 0.784 129 G HN -0.136 nan 8.290 nan 0.000 0.482 130 R N 0.425 120.794 120.500 -0.218 0.000 2.537 130 R HA 0.237 4.577 4.340 0.000 0.000 0.280 130 R C 0.063 176.166 176.300 -0.328 0.000 1.058 130 R CA 0.444 56.238 56.100 -0.510 0.000 1.057 130 R CB 0.045 29.915 30.300 -0.717 0.000 0.973 130 R HN 0.681 nan 8.270 nan 0.000 0.438 131 Q N 0.863 120.452 119.800 -0.352 0.000 2.464 131 Q HA -0.158 4.182 4.340 0.000 0.000 0.304 131 Q C 0.056 175.872 176.000 -0.308 0.000 1.401 131 Q CA 1.183 56.795 55.803 -0.319 0.000 0.806 131 Q CB -1.373 27.210 28.738 -0.259 0.000 1.134 131 Q HN 0.949 nan 8.270 nan 0.000 0.411 132 T N -5.438 108.934 114.554 -0.303 0.000 3.004 132 T HA 0.345 4.695 4.350 0.000 0.000 0.266 132 T C 0.469 174.969 174.700 -0.333 0.000 0.986 132 T CA 0.132 62.110 62.100 -0.203 0.000 0.902 132 T CB 0.721 69.540 68.868 -0.082 0.000 1.118 132 T HN 0.070 nan 8.240 nan 0.000 0.522 133 V N 2.311 121.869 119.914 -0.594 0.000 2.398 133 V HA 0.554 4.674 4.120 0.000 0.000 0.286 133 V C -1.058 174.546 176.094 -0.817 0.000 1.026 133 V CA -1.045 60.692 62.300 -0.938 0.000 0.868 133 V CB 0.685 32.156 31.823 -0.586 0.000 0.982 133 V HN 0.369 nan 8.190 nan 0.000 0.443 134 Y N 1.866 121.776 120.300 -0.651 0.000 2.567 134 Y HA 0.735 5.285 4.550 0.000 0.000 0.333 134 Y C 0.646 176.540 175.900 -0.011 0.000 1.106 134 Y CA -0.732 57.270 58.100 -0.164 0.000 1.157 134 Y CB 1.429 39.897 38.460 0.013 0.000 1.277 134 Y HN 0.696 nan 8.280 nan 0.000 0.490 135 A N 2.914 125.848 122.820 0.189 0.000 2.371 135 A HA 0.484 4.804 4.320 0.000 0.000 0.257 135 A C -2.120 175.553 177.584 0.148 0.000 1.089 135 A CA -1.154 50.956 52.037 0.122 0.000 0.794 135 A CB -0.626 18.410 19.000 0.060 0.000 1.029 135 A HN 0.535 nan 8.150 nan 0.000 0.488 136 P HA 0.244 nan 4.420 nan 0.000 0.277 136 P C 0.871 178.076 177.300 -0.158 0.000 1.276 136 P CA 0.188 63.285 63.100 -0.005 0.000 0.788 136 P CB 0.557 32.290 31.700 0.056 0.000 1.114 137 G N -1.603 106.936 108.800 -0.436 0.000 2.623 137 G HA2 0.184 4.144 3.960 0.000 0.000 0.214 137 G HA3 0.184 4.144 3.960 0.000 0.000 0.214 137 G C -0.221 174.625 174.900 -0.091 0.000 1.138 137 G CA -0.007 44.866 45.100 -0.378 0.000 0.794 137 G HN 0.677 nan 8.290 nan 0.000 0.535 138 W N -2.965 118.351 121.300 0.027 0.000 2.937 138 W HA 0.674 5.334 4.660 0.000 0.000 0.360 138 W C 0.548 177.021 176.519 -0.076 0.000 1.215 138 W CA -1.247 56.087 57.345 -0.018 0.000 1.183 138 W CB 0.631 30.090 29.460 -0.001 0.000 1.458 138 W HN -0.301 nan 8.180 nan 0.000 0.574 139 R N -0.047 120.513 120.500 0.099 0.000 2.128 139 R HA 0.017 4.357 4.340 0.000 0.000 0.211 139 R C 0.880 177.012 176.300 -0.280 0.000 1.067 139 R CA 0.450 56.364 56.100 -0.310 0.000 1.010 139 R CB -0.071 29.789 30.300 -0.732 0.000 0.922 139 R HN 0.500 nan 8.270 nan 0.000 0.457 140 Q N 1.074 120.910 119.800 0.059 0.000 2.417 140 Q HA 0.021 4.362 4.340 0.000 0.000 0.241 140 Q C -0.409 175.782 176.000 0.318 0.000 1.008 140 Q CA 0.074 55.998 55.803 0.202 0.000 0.901 140 Q CB -0.035 28.832 28.738 0.216 0.000 1.259 140 Q HN 0.185 nan 8.270 nan 0.000 0.489 141 N N -0.889 117.958 118.700 0.245 0.000 2.708 141 N HA -0.247 4.493 4.740 0.000 0.000 0.249 141 N C -1.053 174.593 175.510 0.227 0.000 1.097 141 N CA 0.422 53.611 53.050 0.232 0.000 0.710 141 N CB -1.290 37.344 38.487 0.245 0.000 1.032 141 N HN 0.525 nan 8.380 nan 0.000 0.551 142 F N 1.510 121.481 119.950 0.035 0.000 2.471 142 F HA 0.249 4.776 4.527 0.000 0.000 0.353 142 F C 0.633 176.430 175.800 -0.005 0.000 1.113 142 F CA -0.360 57.617 58.000 -0.038 0.000 1.262 142 F CB 0.547 39.468 39.000 -0.132 0.000 1.146 142 F HN 0.034 nan 8.300 nan 0.000 0.578 143 N N 4.059 122.399 118.700 -0.600 0.000 2.569 143 N HA 0.121 4.861 4.740 0.000 0.000 0.254 143 N C 0.333 175.568 175.510 -0.457 0.000 1.004 143 N CA -0.091 52.748 53.050 -0.351 0.000 0.904 143 N CB 1.500 39.876 38.487 -0.186 0.000 1.165 143 N HN 0.749 nan 8.380 nan 0.000 0.513 144 T N 2.623 117.083 114.554 -0.157 0.000 2.720 144 T HA -0.117 4.234 4.350 0.000 0.000 0.268 144 T C 1.830 176.582 174.700 0.087 0.000 1.037 144 T CA 1.252 63.391 62.100 0.065 0.000 1.144 144 T CB 0.182 69.207 68.868 0.263 0.000 0.864 144 T HN 0.491 nan 8.240 nan 0.000 0.444 145 R N 0.822 121.350 120.500 0.047 0.000 2.080 145 R HA -0.079 4.261 4.340 0.000 0.000 0.236 145 R C 2.669 178.954 176.300 -0.025 0.000 1.137 145 R CA 1.575 57.697 56.100 0.036 0.000 0.943 145 R CB -0.202 30.113 30.300 0.025 0.000 0.846 145 R HN 0.533 nan 8.270 nan 0.000 0.431 146 E N -0.255 119.903 120.200 -0.070 0.000 2.077 146 E HA -0.230 4.120 4.350 0.000 0.000 0.193 146 E C 1.809 178.333 176.600 -0.128 0.000 0.989 146 E CA 1.158 57.492 56.400 -0.109 0.000 0.800 146 E CB -0.211 29.413 29.700 -0.128 0.000 0.746 146 E HN 0.242 nan 8.360 nan 0.000 0.452 147 F N 1.766 121.533 119.950 -0.305 0.000 2.095 147 F HA -0.211 4.316 4.527 0.000 0.000 0.298 147 F C 2.326 178.031 175.800 -0.159 0.000 1.104 147 F CA 1.569 59.425 58.000 -0.239 0.000 1.232 147 F CB -0.404 38.422 39.000 -0.291 0.000 0.987 147 F HN -0.063 nan 8.300 nan 0.000 0.475 148 A N -0.321 122.411 122.820 -0.147 0.000 1.940 148 A HA -0.263 4.057 4.320 0.000 0.000 0.219 148 A C 2.143 179.582 177.584 -0.242 0.000 1.176 148 A CA 1.984 53.832 52.037 -0.315 0.000 0.631 148 A CB -1.026 17.844 19.000 -0.216 0.000 0.814 148 A HN 0.569 nan 8.150 nan 0.000 0.446 149 E N -0.313 119.776 120.200 -0.185 0.000 2.047 149 E HA -0.127 4.223 4.350 0.000 0.000 0.191 149 E C 1.814 178.263 176.600 -0.252 0.000 0.987 149 E CA 1.245 57.544 56.400 -0.168 0.000 0.799 149 E CB -0.238 29.384 29.700 -0.129 0.000 0.752 149 E HN 0.644 nan 8.360 nan 0.000 0.449 150 I N -0.193 120.149 120.570 -0.381 0.000 2.208 150 I HA -0.262 3.908 4.170 0.000 0.000 0.245 150 I C 1.032 176.742 176.117 -0.678 0.000 1.097 150 I CA 1.095 62.051 61.300 -0.574 0.000 1.363 150 I CB -0.007 37.523 38.000 -0.783 0.000 1.051 150 I HN 0.224 nan 8.210 nan 0.000 0.413 151 Y N 0.767 120.845 120.300 -0.370 0.000 2.571 151 Y HA 0.212 4.762 4.550 0.000 0.000 0.275 151 Y C 0.579 176.325 175.900 -0.257 0.000 1.179 151 Y CA -0.790 57.103 58.100 -0.346 0.000 1.242 151 Y CB -0.839 37.298 38.460 -0.540 0.000 1.126 151 Y HN 0.141 nan 8.280 nan 0.000 0.524 152 N N 0.660 119.287 118.700 -0.121 0.000 2.716 152 N HA -0.229 4.511 4.740 0.000 0.000 0.250 152 N C 0.383 175.857 175.510 -0.060 0.000 1.033 152 N CA 0.764 53.767 53.050 -0.078 0.000 0.727 152 N CB -1.267 37.190 38.487 -0.049 0.000 0.950 152 N HN 0.488 nan 8.380 nan 0.000 0.541 153 L N -0.920 120.243 121.223 -0.100 0.000 2.558 153 L HA 0.112 4.452 4.340 0.000 0.000 0.225 153 L C 1.848 178.772 176.870 0.091 0.000 1.128 153 L CA 0.649 55.453 54.840 -0.059 0.000 0.868 153 L CB -0.366 41.507 42.059 -0.310 0.000 1.006 153 L HN 0.493 nan 8.230 nan 0.000 0.454 154 G N 1.087 109.920 108.800 0.055 0.000 2.582 154 G HA2 -0.319 3.641 3.960 0.000 0.000 0.288 154 G HA3 -0.319 3.641 3.960 0.000 0.000 0.288 154 G C -0.115 174.905 174.900 0.201 0.000 1.247 154 G CA -0.187 44.975 45.100 0.104 0.000 0.972 154 G HN 0.105 nan 8.290 nan 0.000 0.557 155 L N 2.092 123.421 121.223 0.177 0.000 2.399 155 L HA 0.419 4.759 4.340 0.000 0.000 0.266 155 L C -1.673 175.226 176.870 0.048 0.000 1.114 155 L CA -1.795 53.132 54.840 0.145 0.000 0.804 155 L CB 1.161 43.302 42.059 0.137 0.000 1.146 155 L HN 0.332 nan 8.230 nan 0.000 0.451 156 P HA -0.053 nan 4.420 nan 0.000 0.268 156 P C 0.424 177.481 177.300 -0.405 0.000 1.208 156 P CA -0.131 62.456 63.100 -0.855 0.000 0.777 156 P CB 0.607 31.447 31.700 -1.433 0.000 0.875 157 V N -1.005 118.787 119.914 -0.204 0.000 3.644 157 V HA 0.651 4.771 4.120 0.000 0.000 0.267 157 V C 0.429 176.602 176.094 0.133 0.000 1.277 157 V CA 0.638 62.981 62.300 0.071 0.000 1.096 157 V CB -0.622 31.285 31.823 0.141 0.000 0.828 157 V HN 0.594 nan 8.190 nan 0.000 0.446 158 A N -0.457 122.378 122.820 0.025 0.000 2.605 158 A HA 0.961 5.281 4.320 0.000 0.000 0.294 158 A C -0.812 176.813 177.584 0.069 0.000 1.062 158 A CA 0.012 52.131 52.037 0.137 0.000 0.682 158 A CB 1.339 20.375 19.000 0.060 0.000 1.278 158 A HN 1.744 nan 8.150 nan 0.000 0.410 159 A N 0.031 122.990 122.820 0.232 0.000 2.589 159 A HA 0.867 5.187 4.320 0.000 0.000 0.296 159 A C -1.504 176.259 177.584 0.298 0.000 1.062 159 A CA -0.151 52.026 52.037 0.233 0.000 0.686 159 A CB 1.293 20.429 19.000 0.227 0.000 1.282 159 A HN 2.302 nan 8.150 nan 0.000 0.404 160 V N 1.770 121.895 119.914 0.351 0.000 3.178 160 V HA 0.914 5.034 4.120 0.000 0.000 0.302 160 V C -1.961 174.464 176.094 0.551 0.000 1.262 160 V CA -0.532 61.994 62.300 0.376 0.000 1.030 160 V CB 2.267 34.236 31.823 0.243 0.000 1.074 160 V HN 1.825 nan 8.190 nan 0.000 0.438 161 F N 4.737 124.871 119.950 0.307 0.000 2.641 161 F HA 0.869 5.396 4.527 0.000 0.000 0.308 161 F C -1.516 174.471 175.800 0.311 0.000 1.105 161 F CA -0.986 57.179 58.000 0.276 0.000 0.964 161 F CB 1.164 40.243 39.000 0.132 0.000 1.294 161 F HN 0.681 nan 8.300 nan 0.000 0.442 162 Y N 0.467 120.891 120.300 0.207 0.000 2.659 162 Y HA 0.719 5.269 4.550 0.000 0.000 0.333 162 Y C -1.480 174.553 175.900 0.221 0.000 1.064 162 Y CA -1.707 56.415 58.100 0.037 0.000 1.141 162 Y CB 1.193 39.713 38.460 0.100 0.000 1.316 162 Y HN 0.718 nan 8.280 nan 0.000 0.509 163 N N 0.299 119.193 118.700 0.323 0.000 2.405 163 N HA 0.599 5.340 4.740 0.000 0.000 0.299 163 N C -1.456 174.217 175.510 0.272 0.000 1.075 163 N CA -0.729 52.473 53.050 0.253 0.000 0.884 163 N CB 1.838 40.455 38.487 0.216 0.000 1.194 163 N HN 0.621 nan 8.380 nan 0.000 0.491 164 S N 0.655 116.464 115.700 0.181 0.000 2.569 164 S HA 0.517 4.987 4.470 0.000 0.000 0.280 164 S C -1.841 172.797 174.600 0.064 0.000 1.111 164 S CA -0.688 57.591 58.200 0.132 0.000 0.887 164 S CB 1.059 64.329 63.200 0.117 0.000 1.095 164 S HN 0.596 nan 8.310 nan 0.000 0.476 165 Q N 1.635 121.445 119.800 0.018 0.000 2.472 165 Q HA 0.465 4.805 4.340 0.000 0.000 0.281 165 Q C -0.899 175.079 176.000 -0.037 0.000 0.997 165 Q CA -1.125 54.673 55.803 -0.007 0.000 0.828 165 Q CB 0.962 29.723 28.738 0.039 0.000 1.443 165 Q HN 0.567 nan 8.270 nan 0.000 0.390 166 R N 1.716 122.184 120.500 -0.054 0.000 2.523 166 R HA -0.047 4.293 4.340 0.000 0.000 0.281 166 R C -0.733 175.551 176.300 -0.027 0.000 0.969 166 R CA 0.799 56.870 56.100 -0.048 0.000 1.093 166 R CB 0.367 30.643 30.300 -0.041 0.000 0.917 166 R HN 0.828 nan 8.270 nan 0.000 0.408 167 E N 0.000 120.182 120.200 -0.029 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 167 E CB 0.000 29.685 29.700 -0.024 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440