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 3knm_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQKA 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 N N 1.047 119.747 118.700 0.001 0.000 2.057 2 N HA 0.077 4.817 4.740 0.000 0.000 0.184 2 N C -0.201 175.310 175.510 0.003 0.000 1.093 2 N CA 0.960 54.012 53.050 0.002 0.000 0.902 2 N CB -0.272 38.216 38.487 0.002 0.000 1.040 2 N HN 0.174 nan 8.380 nan 0.000 0.435 3 R N 1.604 122.105 120.500 0.003 0.000 2.387 3 R HA 0.119 4.459 4.340 0.000 0.000 0.321 3 R C 1.085 177.387 176.300 0.003 0.000 1.174 3 R CA -0.048 56.055 56.100 0.004 0.000 1.002 3 R CB -0.798 29.505 30.300 0.005 0.000 1.028 3 R HN 0.544 nan 8.270 nan 0.000 0.482 4 G N 1.605 110.407 108.800 0.004 0.000 2.501 4 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 4 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 4 G C 1.159 176.061 174.900 0.004 0.000 1.114 4 G CA 0.891 45.992 45.100 0.003 0.000 0.757 4 G HN 0.579 nan 8.290 nan 0.000 0.559 5 A N 0.204 123.028 122.820 0.006 0.000 1.881 5 A HA 0.351 4.671 4.320 0.000 0.000 0.210 5 A C 2.187 179.776 177.584 0.008 0.000 1.239 5 A CA 0.589 52.632 52.037 0.009 0.000 0.629 5 A CB -0.442 18.566 19.000 0.013 0.000 0.906 5 A HN 0.258 nan 8.150 nan 0.000 0.460 6 L N 0.223 121.450 121.223 0.008 0.000 2.353 6 L HA -0.122 4.218 4.340 0.000 0.000 0.220 6 L C 2.090 178.960 176.870 0.001 0.000 1.133 6 L CA 0.633 55.477 54.840 0.006 0.000 0.798 6 L CB -0.237 41.827 42.059 0.007 0.000 0.922 6 L HN 0.440 nan 8.230 nan 0.000 0.445 7 I N -0.525 120.044 120.570 -0.001 0.000 2.193 7 I HA -0.312 3.858 4.170 0.000 0.000 0.240 7 I C 2.439 178.550 176.117 -0.011 0.000 1.084 7 I CA 1.203 62.499 61.300 -0.005 0.000 1.365 7 I CB -0.324 37.673 38.000 -0.004 0.000 1.064 7 I HN 0.185 nan 8.210 nan 0.000 0.410 8 K N 1.214 121.608 120.400 -0.011 0.000 2.280 8 K HA -0.111 4.209 4.320 0.000 0.000 0.202 8 K C 2.013 178.595 176.600 -0.030 0.000 1.047 8 K CA 0.961 57.236 56.287 -0.021 0.000 0.942 8 K CB 0.086 32.579 32.500 -0.011 0.000 0.739 8 K HN 0.304 nan 8.250 nan 0.000 0.457 9 L N 0.145 121.360 121.223 -0.013 0.000 2.446 9 L HA 0.005 4.345 4.340 0.000 0.000 0.219 9 L C 1.142 178.001 176.870 -0.020 0.000 1.116 9 L CA 0.112 54.947 54.840 -0.009 0.000 0.844 9 L CB 0.545 42.612 42.059 0.013 0.000 0.970 9 L HN -0.042 nan 8.230 nan 0.000 0.457 10 V N -0.719 119.183 119.914 -0.019 0.000 3.499 10 V HA -0.009 4.111 4.120 0.000 0.000 0.308 10 V C 1.422 177.503 176.094 -0.022 0.000 1.319 10 V CA 0.458 62.748 62.300 -0.016 0.000 1.194 10 V CB 0.317 32.134 31.823 -0.010 0.000 1.072 10 V HN 0.276 nan 8.190 nan 0.000 0.426 11 E N 0.306 120.478 120.200 -0.046 0.000 2.162 11 E HA 0.072 4.422 4.350 0.000 0.000 0.193 11 E C 1.644 178.210 176.600 -0.056 0.000 0.953 11 E CA 0.399 56.767 56.400 -0.055 0.000 0.849 11 E CB 0.105 29.741 29.700 -0.106 0.000 0.810 11 E HN 0.419 nan 8.360 nan 0.000 0.470 12 S N 2.179 117.775 115.700 -0.173 0.000 3.844 12 S HA 0.041 4.511 4.470 0.000 0.000 0.193 12 S C 0.543 175.128 174.600 -0.025 0.000 1.255 12 S CA -0.008 58.016 58.200 -0.292 0.000 1.028 12 S CB -0.342 62.565 63.200 -0.488 0.000 1.436 12 S HN 0.060 nan 8.310 nan 0.000 0.442 13 R N 0.910 121.472 120.500 0.104 0.000 2.541 13 R HA 0.145 4.485 4.340 0.000 0.000 0.245 13 R C -0.602 175.582 176.300 -0.194 0.000 1.154 13 R CA -0.079 55.974 56.100 -0.078 0.000 1.179 13 R CB -0.888 29.303 30.300 -0.182 0.000 1.189 13 R HN 0.543 nan 8.270 nan 0.000 0.526 14 Y N -1.948 118.283 120.300 -0.116 0.000 2.716 14 Y HA 0.262 4.812 4.550 0.000 0.000 0.260 14 Y C 0.244 176.185 175.900 0.068 0.000 1.141 14 Y CA -0.916 57.186 58.100 0.003 0.000 1.168 14 Y CB 0.686 39.172 38.460 0.043 0.000 1.189 14 Y HN -0.256 nan 8.280 nan 0.000 0.549 15 V N 3.299 123.264 119.914 0.085 0.000 2.364 15 V HA 0.448 4.568 4.120 0.000 0.000 0.272 15 V C -0.086 175.974 176.094 -0.056 0.000 1.036 15 V CA -0.752 61.479 62.300 -0.115 0.000 0.880 15 V CB 0.453 32.284 31.823 0.013 0.000 0.991 15 V HN 0.177 nan 8.190 nan 0.000 0.460 16 R N 3.918 124.396 120.500 -0.037 0.000 2.438 16 R HA 0.212 4.552 4.340 0.000 0.000 0.287 16 R C 0.857 177.250 176.300 0.155 0.000 1.077 16 R CA 0.328 56.514 56.100 0.143 0.000 1.034 16 R CB 1.051 31.521 30.300 0.285 0.000 0.993 16 R HN 0.825 nan 8.270 nan 0.000 0.459 17 T N -0.367 114.250 114.554 0.106 0.000 3.000 17 T HA -0.074 4.276 4.350 0.000 0.000 0.248 17 T C 1.122 175.872 174.700 0.083 0.000 1.034 17 T CA 0.564 62.720 62.100 0.093 0.000 1.060 17 T CB 0.148 69.052 68.868 0.061 0.000 0.983 17 T HN 0.628 nan 8.240 nan 0.000 0.482 18 D N 2.566 123.011 120.400 0.074 0.000 2.149 18 D HA -0.100 4.540 4.640 0.000 0.000 0.198 18 D C 0.840 177.172 176.300 0.052 0.000 0.990 18 D CA 0.512 54.544 54.000 0.054 0.000 0.839 18 D CB -1.057 39.769 40.800 0.043 0.000 0.948 18 D HN 0.486 nan 8.370 nan 0.000 0.460 19 L N 0.053 121.324 121.223 0.078 0.000 2.525 19 L HA 0.333 4.673 4.340 0.000 0.000 0.278 19 L C -2.411 174.500 176.870 0.068 0.000 1.218 19 L CA -1.780 53.099 54.840 0.066 0.000 0.878 19 L CB -1.445 40.683 42.059 0.114 0.000 1.127 19 L HN -0.259 nan 8.230 nan 0.000 0.492 20 P HA 0.222 nan 4.420 nan 0.000 0.272 20 P C -0.447 176.966 177.300 0.189 0.000 1.223 20 P CA -0.357 62.765 63.100 0.036 0.000 0.784 20 P CB 0.585 32.245 31.700 -0.066 0.000 0.923 21 E N 2.022 122.338 120.200 0.193 0.000 2.349 21 E HA 0.612 4.962 4.350 0.000 0.000 0.262 21 E C -1.026 175.826 176.600 0.419 0.000 1.088 21 E CA -0.156 56.392 56.400 0.246 0.000 0.899 21 E CB 0.136 29.887 29.700 0.085 0.000 1.044 21 E HN 0.376 nan 8.360 nan 0.000 0.420 22 F N 0.668 120.561 119.950 -0.094 0.000 2.689 22 F HA 0.353 4.880 4.527 -0.000 0.000 0.314 22 F C -1.156 174.584 175.800 -0.101 0.000 1.061 22 F CA -1.165 56.773 58.000 -0.104 0.000 1.013 22 F CB 0.329 39.239 39.000 -0.151 0.000 1.256 22 F HN 0.446 nan 8.300 nan 0.000 0.480 23 R N 1.199 121.625 120.500 -0.123 0.000 2.923 23 R HA 0.624 4.964 4.340 0.000 0.000 0.252 23 R C -2.788 173.497 176.300 -0.026 0.000 1.130 23 R CA -2.022 53.980 56.100 -0.165 0.000 1.043 23 R CB 0.532 30.766 30.300 -0.110 0.000 1.205 23 R HN 0.346 nan 8.270 nan 0.000 0.495 24 P HA -0.173 nan 4.420 nan 0.000 0.142 24 P C 0.350 177.666 177.300 0.026 0.000 1.110 24 P CA 1.459 64.563 63.100 0.007 0.000 0.901 24 P CB -0.648 31.042 31.700 -0.017 0.000 1.666 25 G N -0.407 108.424 108.800 0.052 0.000 2.615 25 G HA2 0.033 3.993 3.960 0.000 0.000 0.213 25 G HA3 0.033 3.993 3.960 0.000 0.000 0.213 25 G C 0.135 175.059 174.900 0.040 0.000 1.215 25 G CA 0.490 45.617 45.100 0.045 0.000 0.843 25 G HN 0.362 nan 8.290 nan 0.000 0.571 26 D N -1.651 118.781 120.400 0.053 0.000 3.396 26 D HA -0.046 4.594 4.640 0.000 0.000 0.127 26 D C 0.565 176.870 176.300 0.010 0.000 0.908 26 D CA 0.503 54.523 54.000 0.033 0.000 1.954 26 D CB -0.600 40.207 40.800 0.011 0.000 0.697 26 D HN 0.134 nan 8.370 nan 0.000 0.886 27 T N 0.271 114.825 114.554 0.001 0.000 2.849 27 T HA 0.392 4.742 4.350 0.000 0.000 0.230 27 T C 0.308 174.967 174.700 -0.068 0.000 1.071 27 T CA 1.849 63.885 62.100 -0.108 0.000 1.559 27 T CB -0.081 68.595 68.868 -0.321 0.000 1.141 27 T HN 0.876 nan 8.240 nan 0.000 0.417 28 V N 1.451 121.358 119.914 -0.011 0.000 3.148 28 V HA 0.187 4.307 4.120 0.000 0.000 0.455 28 V C -0.799 175.292 176.094 -0.005 0.000 0.682 28 V CA -0.172 62.153 62.300 0.042 0.000 1.992 28 V CB -0.673 31.147 31.823 -0.004 0.000 2.465 28 V HN 1.078 nan 8.190 nan 0.000 0.494 29 R N 1.493 122.025 120.500 0.053 0.000 4.137 29 R HA 0.504 4.844 4.340 0.000 0.000 0.260 29 R C -0.118 176.117 176.300 -0.108 0.000 0.948 29 R CA 0.244 56.325 56.100 -0.031 0.000 0.949 29 R CB -0.093 30.149 30.300 -0.096 0.000 1.337 29 R HN 2.314 nan 8.270 nan 0.000 0.568 30 V N 0.167 120.000 119.914 -0.134 0.000 2.783 30 V HA 0.109 4.229 4.120 0.000 0.000 0.170 30 V C 0.346 176.195 176.094 -0.408 0.000 2.282 30 V CA 1.356 63.529 62.300 -0.212 0.000 1.725 30 V CB -0.459 31.249 31.823 -0.192 0.000 1.181 30 V HN 2.304 nan 8.190 nan 0.000 0.486 31 S N -0.729 114.681 115.700 -0.483 0.000 2.684 31 S HA 0.400 4.870 4.470 0.000 0.000 0.268 31 S C -0.147 173.989 174.600 -0.772 0.000 0.982 31 S CA -0.170 57.434 58.200 -0.993 0.000 0.949 31 S CB -0.369 61.984 63.200 -1.410 0.000 1.213 31 S HN 2.257 nan 8.310 nan 0.000 0.468 32 Y N 1.108 121.390 120.300 -0.031 0.000 2.290 32 Y HA 0.485 5.035 4.550 -0.000 0.000 0.167 32 Y C 0.915 176.818 175.900 0.006 0.000 0.813 32 Y CA 0.915 59.012 58.100 -0.005 0.000 0.764 32 Y CB -0.869 37.592 38.460 0.002 0.000 0.886 32 Y HN 0.906 nan 8.280 nan 0.000 0.637 33 K N -0.816 119.769 120.400 0.308 0.000 6.165 33 K HA -0.044 4.276 4.320 0.000 0.000 0.850 33 K C -1.525 175.141 176.600 0.111 0.000 2.178 33 K CA 0.383 56.778 56.287 0.181 0.000 1.624 33 K CB -1.401 31.165 32.500 0.109 0.000 2.431 33 K HN 0.377 nan 8.250 nan 0.000 0.245 34 V N 3.000 122.971 119.914 0.096 0.000 3.019 34 V HA 0.750 4.870 4.120 0.000 0.000 0.317 34 V C 0.914 177.039 176.094 0.051 0.000 1.094 34 V CA 0.198 62.537 62.300 0.065 0.000 1.000 34 V CB 2.260 34.117 31.823 0.057 0.000 1.060 34 V HN 0.945 nan 8.190 nan 0.000 0.443 35 K N 0.292 120.715 120.400 0.039 0.000 3.398 35 K HA -0.022 4.298 4.320 0.000 0.000 0.295 35 K C 0.882 177.498 176.600 0.026 0.000 3.018 35 K CA -0.159 56.147 56.287 0.032 0.000 1.588 35 K CB -0.336 32.185 32.500 0.036 0.000 3.198 35 K HN 0.334 nan 8.250 nan 0.000 0.262 36 E N 2.336 122.551 120.200 0.025 0.000 2.365 36 E HA -0.163 4.187 4.350 0.000 0.000 0.208 36 E C 0.870 177.480 176.600 0.017 0.000 1.310 36 E CA 1.163 57.575 56.400 0.020 0.000 1.027 36 E CB -1.160 28.551 29.700 0.019 0.000 1.010 36 E HN 0.628 nan 8.360 nan 0.000 0.643 37 G N 0.896 109.707 108.800 0.018 0.000 2.304 37 G HA2 -0.373 3.587 3.960 0.000 0.000 0.252 37 G HA3 -0.373 3.587 3.960 0.000 0.000 0.252 37 G C 0.098 175.008 174.900 0.017 0.000 1.014 37 G CA 0.441 45.551 45.100 0.016 0.000 0.619 37 G HN 0.595 nan 8.290 nan 0.000 0.525 38 N N -0.309 118.403 118.700 0.019 0.000 2.399 38 N HA 0.552 5.292 4.740 0.000 0.000 0.295 38 N C 1.021 176.547 175.510 0.026 0.000 1.048 38 N CA -0.682 52.380 53.050 0.020 0.000 0.886 38 N CB 1.620 40.117 38.487 0.017 0.000 1.185 38 N HN 0.309 nan 8.380 nan 0.000 0.487 39 R N 0.489 121.005 120.500 0.028 0.000 2.056 39 R HA -0.020 4.320 4.340 0.000 0.000 0.220 39 R C 0.348 176.669 176.300 0.035 0.000 1.187 39 R CA 1.240 57.363 56.100 0.038 0.000 0.932 39 R CB -0.977 29.347 30.300 0.041 0.000 0.821 39 R HN 0.838 nan 8.270 nan 0.000 0.449 40 T N 1.517 116.087 114.554 0.028 0.000 2.499 40 T HA -0.141 4.209 4.350 0.000 0.000 0.208 40 T C 0.261 174.969 174.700 0.013 0.000 1.023 40 T CA 0.312 62.422 62.100 0.016 0.000 1.166 40 T CB 0.257 69.131 68.868 0.011 0.000 0.998 40 T HN 0.302 nan 8.240 nan 0.000 0.447 41 R N 2.468 122.970 120.500 0.003 0.000 3.358 41 R HA 0.081 4.421 4.340 0.000 0.000 0.309 41 R C -1.680 174.609 176.300 -0.019 0.000 0.834 41 R CA -0.712 55.389 56.100 0.001 0.000 0.993 41 R CB -0.389 29.922 30.300 0.018 0.000 1.424 41 R HN 0.698 nan 8.270 nan 0.000 0.398 42 I N 3.487 124.033 120.570 -0.039 0.000 2.406 42 I HA 0.191 4.361 4.170 0.000 0.000 0.293 42 I C 0.961 177.047 176.117 -0.053 0.000 1.101 42 I CA 0.351 61.605 61.300 -0.076 0.000 1.334 42 I CB 0.844 38.797 38.000 -0.079 0.000 1.421 42 I HN 0.343 nan 8.210 nan 0.000 0.513 43 Q N 5.154 124.921 119.800 -0.055 0.000 2.256 43 Q HA 0.436 4.776 4.340 0.000 0.000 0.257 43 Q C -1.295 174.704 176.000 -0.000 0.000 0.936 43 Q CA -0.695 55.110 55.803 0.003 0.000 0.903 43 Q CB 1.270 30.045 28.738 0.061 0.000 1.263 43 Q HN 0.594 nan 8.270 nan 0.000 0.440 44 D N 2.277 122.697 120.400 0.033 0.000 2.229 44 D HA 0.357 4.997 4.640 0.000 0.000 0.249 44 D C -1.480 174.918 176.300 0.164 0.000 1.027 44 D CA -0.160 53.869 54.000 0.048 0.000 0.923 44 D CB 0.960 41.763 40.800 0.005 0.000 1.174 44 D HN 0.399 nan 8.370 nan 0.000 0.443 45 F N 1.131 121.096 119.950 0.025 0.000 2.500 45 F HA 0.223 4.750 4.527 0.000 0.000 0.349 45 F C -0.474 175.377 175.800 0.084 0.000 1.127 45 F CA -0.773 57.288 58.000 0.102 0.000 0.998 45 F CB 1.273 40.429 39.000 0.261 0.000 1.237 45 F HN 0.208 nan 8.300 nan 0.000 0.439 46 E N 4.217 124.299 120.200 -0.197 0.000 2.044 46 E HA 0.593 4.943 4.350 0.000 0.000 0.282 46 E C -0.218 176.283 176.600 -0.165 0.000 1.031 46 E CA -0.281 56.044 56.400 -0.125 0.000 0.824 46 E CB 0.611 30.234 29.700 -0.130 0.000 1.076 46 E HN 0.853 nan 8.360 nan 0.000 0.395 47 G N 3.111 111.913 108.800 0.004 0.000 2.623 47 G HA2 0.355 4.315 3.960 0.000 0.000 0.290 47 G HA3 0.355 4.315 3.960 0.000 0.000 0.290 47 G C -1.277 173.672 174.900 0.082 0.000 1.437 47 G CA -0.926 44.190 45.100 0.028 0.000 0.798 47 G HN 0.371 nan 8.290 nan 0.000 0.488 48 I N 0.838 121.440 120.570 0.053 0.000 2.533 48 I HA 0.166 4.336 4.170 0.000 0.000 0.284 48 I C 1.019 177.192 176.117 0.094 0.000 1.109 48 I CA -0.183 61.145 61.300 0.046 0.000 1.412 48 I CB 1.535 39.532 38.000 -0.005 0.000 1.396 48 I HN 0.211 nan 8.210 nan 0.000 0.543 49 V N 8.507 128.493 119.914 0.121 0.000 2.377 49 V HA 0.039 4.159 4.120 0.000 0.000 0.254 49 V C 1.172 177.314 176.094 0.080 0.000 1.060 49 V CA 0.233 62.642 62.300 0.182 0.000 1.068 49 V CB -0.257 31.718 31.823 0.253 0.000 1.113 49 V HN 0.732 nan 8.190 nan 0.000 0.484 50 I N 5.671 126.267 120.570 0.044 0.000 2.394 50 I HA 0.132 4.302 4.170 0.000 0.000 0.251 50 I C 1.166 177.197 176.117 -0.144 0.000 1.136 50 I CA 1.061 62.316 61.300 -0.074 0.000 1.425 50 I CB -0.186 37.763 38.000 -0.086 0.000 1.079 50 I HN 0.816 nan 8.210 nan 0.000 0.425 51 R N -0.078 120.386 120.500 -0.060 0.000 2.687 51 R HA 0.388 4.728 4.340 0.000 0.000 0.265 51 R C -2.107 174.205 176.300 0.019 0.000 1.048 51 R CA -0.612 55.433 56.100 -0.091 0.000 0.884 51 R CB 0.835 31.028 30.300 -0.178 0.000 1.258 51 R HN 0.008 nan 8.270 nan 0.000 0.469 52 I N 4.019 124.585 120.570 -0.007 0.000 2.500 52 I HA 0.370 4.540 4.170 0.000 0.000 0.286 52 I C -0.411 175.704 176.117 -0.003 0.000 1.063 52 I CA -0.897 60.414 61.300 0.019 0.000 1.062 52 I CB 2.104 40.069 38.000 -0.058 0.000 1.223 52 I HN 0.545 nan 8.210 nan 0.000 0.435 53 R N 5.723 126.230 120.500 0.011 0.000 2.278 53 R HA 0.579 4.919 4.340 0.000 0.000 0.322 53 R C -0.458 175.844 176.300 0.004 0.000 1.058 53 R CA -0.784 55.322 56.100 0.009 0.000 0.991 53 R CB 0.937 31.245 30.300 0.015 0.000 1.140 53 R HN 0.508 nan 8.270 nan 0.000 0.518 54 R N 1.867 122.367 120.500 -0.001 0.000 2.539 54 R HA 0.119 4.460 4.340 0.000 0.000 0.275 54 R C -0.059 176.252 176.300 0.019 0.000 1.077 54 R CA -0.179 55.922 56.100 0.003 0.000 1.097 54 R CB 0.576 30.873 30.300 -0.006 0.000 1.018 54 R HN 0.587 nan 8.270 nan 0.000 0.483 55 N N 1.151 119.872 118.700 0.034 0.000 2.861 55 N HA 0.057 4.797 4.740 0.000 0.000 0.203 55 N C -0.008 175.556 175.510 0.090 0.000 1.339 55 N CA 0.746 53.827 53.050 0.052 0.000 1.208 55 N CB 0.135 38.650 38.487 0.046 0.000 1.579 55 N HN 0.864 nan 8.380 nan 0.000 0.583 56 G N 1.531 110.389 108.800 0.097 0.000 2.611 56 G HA2 -0.359 3.601 3.960 0.000 0.000 0.301 56 G HA3 -0.359 3.601 3.960 0.000 0.000 0.301 56 G C 0.452 175.490 174.900 0.230 0.000 1.233 56 G CA 0.355 45.545 45.100 0.150 0.000 0.993 56 G HN 0.508 nan 8.290 nan 0.000 0.553 57 F N 2.933 122.962 119.950 0.132 0.000 2.460 57 F HA 0.227 4.754 4.527 0.000 0.000 0.292 57 F C 1.876 177.794 175.800 0.196 0.000 1.280 57 F CA 1.754 59.880 58.000 0.211 0.000 1.306 57 F CB -0.033 39.028 39.000 0.103 0.000 1.316 57 F HN 1.354 nan 8.300 nan 0.000 0.523 58 N N -0.651 117.695 118.700 -0.590 0.000 2.608 58 N HA -0.304 4.436 4.740 0.000 0.000 0.246 58 N C -0.258 175.181 175.510 -0.118 0.000 1.162 58 N CA 1.217 54.077 53.050 -0.317 0.000 0.736 58 N CB -2.622 35.844 38.487 -0.034 0.000 1.078 58 N HN 0.763 nan 8.380 nan 0.000 0.554 59 T N -0.862 113.641 114.554 -0.084 0.000 2.901 59 T HA 0.444 4.794 4.350 0.000 0.000 0.301 59 T C 0.325 174.982 174.700 -0.071 0.000 1.012 59 T CA 0.287 62.364 62.100 -0.038 0.000 1.135 59 T CB 0.555 69.418 68.868 -0.008 0.000 0.936 59 T HN 0.569 nan 8.240 nan 0.000 0.539 60 T N 2.520 117.052 114.554 -0.037 0.000 2.924 60 T HA 0.763 5.113 4.350 0.000 0.000 0.291 60 T C -0.687 174.041 174.700 0.047 0.000 1.045 60 T CA -1.021 61.053 62.100 -0.044 0.000 1.015 60 T CB 1.329 70.122 68.868 -0.124 0.000 1.103 60 T HN 0.702 nan 8.240 nan 0.000 0.496 61 F N -0.610 119.342 119.950 0.003 0.000 2.576 61 F HA 0.824 5.351 4.527 -0.000 0.000 0.313 61 F C -0.396 175.393 175.800 -0.017 0.000 1.078 61 F CA -0.949 57.066 58.000 0.025 0.000 0.921 61 F CB 1.883 40.973 39.000 0.149 0.000 1.232 61 F HN 0.835 nan 8.300 nan 0.000 0.459 62 T N 1.876 116.445 114.554 0.026 0.000 2.841 62 T HA 0.741 5.091 4.350 0.000 0.000 0.283 62 T C -1.323 173.411 174.700 0.055 0.000 1.000 62 T CA -0.528 61.466 62.100 -0.177 0.000 0.977 62 T CB 1.361 70.123 68.868 -0.176 0.000 0.979 62 T HN 0.721 nan 8.240 nan 0.000 0.446 63 V N 4.254 124.164 119.914 -0.006 0.000 2.732 63 V HA 0.697 4.817 4.120 0.000 0.000 0.310 63 V C 0.258 176.490 176.094 0.231 0.000 1.053 63 V CA -1.110 61.330 62.300 0.234 0.000 0.957 63 V CB 1.708 33.832 31.823 0.501 0.000 1.018 63 V HN 1.004 nan 8.190 nan 0.000 0.452 64 R N 3.224 123.853 120.500 0.214 0.000 2.561 64 R HA 0.664 5.004 4.340 0.000 0.000 0.297 64 R C -0.705 175.651 176.300 0.094 0.000 0.969 64 R CA -0.611 55.583 56.100 0.157 0.000 0.879 64 R CB 1.574 31.905 30.300 0.052 0.000 1.178 64 R HN 0.950 nan 8.270 nan 0.000 0.445 65 K N 1.242 121.663 120.400 0.035 0.000 2.283 65 K HA 0.548 4.868 4.320 0.000 0.000 0.257 65 K C -1.629 174.912 176.600 -0.098 0.000 1.066 65 K CA -0.881 55.327 56.287 -0.131 0.000 0.891 65 K CB 2.015 34.248 32.500 -0.444 0.000 1.438 65 K HN 0.252 nan 8.250 nan 0.000 0.464 66 V N 1.492 121.322 119.914 -0.140 0.000 2.385 66 V HA 0.245 4.365 4.120 0.000 0.000 0.277 66 V C -0.860 175.143 176.094 -0.151 0.000 1.012 66 V CA -0.767 61.474 62.300 -0.098 0.000 0.832 66 V CB 1.035 32.812 31.823 -0.077 0.000 1.028 66 V HN 0.771 nan 8.190 nan 0.000 0.436 67 S N 4.926 120.558 115.700 -0.113 0.000 2.400 67 S HA 0.607 5.077 4.470 0.000 0.000 0.295 67 S C -0.078 174.500 174.600 -0.036 0.000 1.113 67 S CA 0.098 58.197 58.200 -0.168 0.000 1.064 67 S CB -0.470 62.730 63.200 0.001 0.000 0.990 67 S HN 0.592 nan 8.310 nan 0.000 0.502 68 Y N 1.537 121.823 120.300 -0.023 0.000 2.916 68 Y HA -0.371 4.179 4.550 0.000 0.000 0.465 68 Y C 1.882 177.776 175.900 -0.010 0.000 1.210 68 Y CA 1.125 59.217 58.100 -0.013 0.000 2.458 68 Y CB -1.669 36.787 38.460 -0.006 0.000 1.246 68 Y HN 0.570 nan 8.280 nan 0.000 0.635 69 G N 0.323 109.237 108.800 0.189 0.000 2.476 69 G HA2 -0.019 3.941 3.960 0.000 0.000 0.218 69 G HA3 -0.019 3.941 3.960 0.000 0.000 0.218 69 G C 0.378 175.317 174.900 0.065 0.000 1.164 69 G CA 1.417 46.572 45.100 0.093 0.000 0.768 69 G HN 0.521 nan 8.290 nan 0.000 0.560 70 V N 0.916 120.879 119.914 0.083 0.000 2.963 70 V HA 0.504 4.624 4.120 0.000 0.000 0.306 70 V C 1.050 177.170 176.094 0.043 0.000 1.077 70 V CA -0.098 62.239 62.300 0.061 0.000 1.124 70 V CB 1.063 32.931 31.823 0.074 0.000 0.987 70 V HN 0.312 nan 8.190 nan 0.000 0.487 71 G N 2.233 111.055 108.800 0.035 0.000 2.371 71 G HA2 0.610 4.570 3.960 0.000 0.000 0.326 71 G HA3 0.610 4.570 3.960 0.000 0.000 0.326 71 G C -1.010 173.922 174.900 0.053 0.000 1.127 71 G CA -0.393 44.722 45.100 0.025 0.000 0.885 71 G HN 0.630 nan 8.290 nan 0.000 0.477 72 V N 1.235 121.194 119.914 0.076 0.000 2.823 72 V HA 0.565 4.685 4.120 0.000 0.000 0.312 72 V C -0.410 175.812 176.094 0.213 0.000 1.072 72 V CA -0.950 61.441 62.300 0.151 0.000 0.937 72 V CB 2.078 34.039 31.823 0.230 0.000 1.013 72 V HN 0.816 nan 8.190 nan 0.000 0.430 73 E N 2.193 122.480 120.200 0.146 0.000 2.210 73 E HA 0.603 4.953 4.350 0.000 0.000 0.266 73 E C -1.046 175.497 176.600 -0.096 0.000 0.883 73 E CA -0.810 55.632 56.400 0.070 0.000 0.761 73 E CB 1.753 31.460 29.700 0.013 0.000 1.156 73 E HN 0.416 nan 8.360 nan 0.000 0.412 74 R N 3.371 123.665 120.500 -0.342 0.000 2.621 74 R HA 0.540 4.880 4.340 0.000 0.000 0.292 74 R C -1.081 174.616 176.300 -1.005 0.000 0.969 74 R CA -0.716 54.898 56.100 -0.812 0.000 0.887 74 R CB 1.222 30.553 30.300 -1.615 0.000 1.180 74 R HN 0.602 nan 8.270 nan 0.000 0.450 75 I N 4.401 124.420 120.570 -0.917 0.000 2.362 75 I HA 0.388 4.558 4.170 0.000 0.000 0.289 75 I C -0.562 175.027 176.117 -0.880 0.000 0.994 75 I CA -0.550 60.255 61.300 -0.825 0.000 1.158 75 I CB 1.215 38.965 38.000 -0.418 0.000 1.315 75 I HN 0.347 nan 8.210 nan 0.000 0.451 76 F N 6.314 125.880 119.950 -0.639 0.000 2.482 76 F HA 0.375 4.902 4.527 0.000 0.000 0.331 76 F C -1.681 173.807 175.800 -0.519 0.000 1.115 76 F CA -1.987 55.637 58.000 -0.627 0.000 0.955 76 F CB 1.497 39.968 39.000 -0.883 0.000 1.136 76 F HN 0.296 nan 8.300 nan 0.000 0.452 77 P HA -0.137 nan 4.420 nan 0.000 0.226 77 P C 0.904 178.096 177.300 -0.181 0.000 1.146 77 P CA 1.030 64.055 63.100 -0.126 0.000 0.773 77 P CB 0.206 31.862 31.700 -0.073 0.000 0.772 78 L N -3.889 117.310 121.223 -0.041 0.000 4.696 78 L HA -0.243 4.097 4.340 0.000 0.000 0.425 78 L C -0.788 175.857 176.870 -0.376 0.000 1.115 78 L CA 1.230 56.068 54.840 -0.004 0.000 0.996 78 L CB -2.067 39.947 42.059 -0.076 0.000 2.077 78 L HN 0.253 nan 8.230 nan 0.000 0.792 79 H N -2.753 116.350 119.070 0.055 0.000 3.046 79 H HA 0.591 5.147 4.556 0.000 0.000 0.361 79 H C 0.635 176.027 175.328 0.107 0.000 1.235 79 H CA -0.203 55.877 56.048 0.053 0.000 1.146 79 H CB 1.663 31.390 29.762 -0.057 0.000 1.859 79 H HN 0.050 nan 8.280 nan 0.000 0.548 80 S N 0.588 116.466 115.700 0.297 0.000 1.764 80 S HA -0.155 4.315 4.470 0.000 0.000 0.248 80 S C -1.940 172.772 174.600 0.186 0.000 0.823 80 S CA 1.118 59.460 58.200 0.237 0.000 1.642 80 S CB -1.754 61.597 63.200 0.252 0.000 1.142 80 S HN 0.704 nan 8.310 nan 0.000 0.495 81 P HA 0.620 nan 4.420 nan 0.000 0.239 81 P C -1.427 175.864 177.300 -0.014 0.000 1.880 81 P CA -0.061 63.159 63.100 0.200 0.000 1.088 81 P CB 0.052 32.011 31.700 0.433 0.000 1.721 82 L N 0.865 122.063 121.223 -0.042 0.000 2.372 82 L HA 0.380 4.720 4.340 0.000 0.000 0.273 82 L C 1.755 178.563 176.870 -0.104 0.000 0.989 82 L CA -0.577 54.158 54.840 -0.174 0.000 0.841 82 L CB 1.298 43.268 42.059 -0.147 0.000 1.225 82 L HN -0.060 nan 8.230 nan 0.000 0.414 83 I N 0.912 121.407 120.570 -0.125 0.000 2.045 83 I HA -0.152 4.018 4.170 0.000 0.000 0.233 83 I C 0.335 176.413 176.117 -0.066 0.000 1.048 83 I CA 0.896 62.151 61.300 -0.075 0.000 1.313 83 I CB -0.170 37.786 38.000 -0.072 0.000 1.043 83 I HN 0.663 nan 8.210 nan 0.000 0.393 84 Q N 0.439 120.187 119.800 -0.086 0.000 2.297 84 Q HA 0.503 4.843 4.340 0.000 0.000 0.269 84 Q C -0.526 175.405 176.000 -0.115 0.000 1.051 84 Q CA -0.870 54.885 55.803 -0.082 0.000 0.869 84 Q CB 1.848 30.543 28.738 -0.071 0.000 1.346 84 Q HN 0.211 nan 8.270 nan 0.000 0.457 85 K N 0.537 120.859 120.400 -0.130 0.000 2.469 85 K HA 0.340 4.660 4.320 0.000 0.000 0.204 85 K C -0.413 176.060 176.600 -0.212 0.000 1.047 85 K CA -0.250 55.917 56.287 -0.199 0.000 1.072 85 K CB 0.464 32.802 32.500 -0.271 0.000 0.863 85 K HN 0.613 nan 8.250 nan 0.000 0.530 86 I N 4.821 125.306 120.570 -0.141 0.000 3.431 86 I HA -0.269 3.901 4.170 0.000 0.000 0.303 86 I C 0.129 176.168 176.117 -0.131 0.000 1.138 86 I CA 0.645 61.877 61.300 -0.114 0.000 1.939 86 I CB -0.718 37.235 38.000 -0.080 0.000 1.175 86 I HN 0.319 nan 8.210 nan 0.000 0.415 87 D N 6.808 127.122 120.400 -0.144 0.000 2.264 87 D HA 0.503 5.143 4.640 0.000 0.000 0.249 87 D C 0.349 176.603 176.300 -0.077 0.000 1.070 87 D CA -0.490 53.428 54.000 -0.137 0.000 0.912 87 D CB 1.384 42.083 40.800 -0.168 0.000 1.193 87 D HN 0.318 nan 8.370 nan 0.000 0.427 88 I N 0.189 120.722 120.570 -0.061 0.000 4.194 88 I HA 0.083 4.253 4.170 0.000 0.000 0.189 88 I C 0.269 176.369 176.117 -0.028 0.000 1.582 88 I CA -1.223 60.053 61.300 -0.040 0.000 0.876 88 I CB 0.199 38.177 38.000 -0.036 0.000 1.850 88 I HN 0.264 nan 8.210 nan 0.000 0.859 89 V N 1.925 121.827 119.914 -0.019 0.000 2.420 89 V HA -0.012 4.108 4.120 0.000 0.000 0.274 89 V C 0.108 176.202 176.094 0.000 0.000 1.003 89 V CA -0.052 62.243 62.300 -0.010 0.000 1.092 89 V CB -1.035 30.783 31.823 -0.008 0.000 1.002 89 V HN 0.486 nan 8.190 nan 0.000 0.473 90 Q N 4.717 124.520 119.800 0.005 0.000 2.281 90 Q HA 0.327 4.667 4.340 0.000 0.000 0.267 90 Q C 0.327 176.336 176.000 0.016 0.000 1.053 90 Q CA 0.319 56.133 55.803 0.019 0.000 0.905 90 Q CB 0.928 29.680 28.738 0.023 0.000 1.195 90 Q HN 0.763 nan 8.270 nan 0.000 0.398 91 R N 0.739 121.251 120.500 0.019 0.000 3.040 91 R HA 0.287 4.627 4.340 0.000 0.000 0.097 91 R C 1.071 177.383 176.300 0.020 0.000 0.899 91 R CA -0.112 55.997 56.100 0.016 0.000 0.710 91 R CB -0.508 29.799 30.300 0.012 0.000 0.643 91 R HN 0.746 nan 8.270 nan 0.000 0.353 92 G N 1.699 110.512 108.800 0.022 0.000 4.328 92 G HA2 -0.436 3.524 3.960 0.000 0.000 0.222 92 G HA3 -0.436 3.524 3.960 0.000 0.000 0.222 92 G C 0.467 175.386 174.900 0.033 0.000 1.366 92 G CA 0.985 46.101 45.100 0.028 0.000 1.115 92 G HN 0.406 nan 8.290 nan 0.000 0.667 93 R N 0.739 121.254 120.500 0.025 0.000 3.405 93 R HA -0.099 4.241 4.340 0.000 0.000 0.258 93 R C 0.651 176.971 176.300 0.033 0.000 1.030 93 R CA 1.729 57.843 56.100 0.023 0.000 0.691 93 R CB -1.954 28.358 30.300 0.021 0.000 1.093 93 R HN 2.110 nan 8.270 nan 0.000 0.448 94 A N 1.924 124.766 122.820 0.036 0.000 2.524 94 A HA 0.166 4.486 4.320 0.000 0.000 0.250 94 A C 1.197 178.806 177.584 0.041 0.000 1.078 94 A CA -0.063 52.007 52.037 0.055 0.000 0.761 94 A CB 0.274 19.301 19.000 0.045 0.000 1.012 94 A HN 0.389 nan 8.150 nan 0.000 0.500 95 R N 1.128 121.657 120.500 0.047 0.000 2.313 95 R HA 0.038 4.378 4.340 0.000 0.000 0.199 95 R C 0.473 176.783 176.300 0.017 0.000 0.958 95 R CA 0.587 56.698 56.100 0.019 0.000 1.047 95 R CB -0.593 29.706 30.300 -0.001 0.000 0.955 95 R HN 0.921 nan 8.270 nan 0.000 0.481 96 R N -3.583 116.939 120.500 0.037 0.000 2.781 96 R HA 0.664 5.004 4.340 0.000 0.000 0.268 96 R C -0.106 176.210 176.300 0.027 0.000 1.047 96 R CA -0.406 55.714 56.100 0.033 0.000 0.925 96 R CB 0.425 30.754 30.300 0.048 0.000 1.246 96 R HN -0.181 nan 8.270 nan 0.000 0.456 97 A N 1.152 123.981 122.820 0.016 0.000 2.353 97 A HA 0.237 4.557 4.320 0.000 0.000 0.218 97 A C -0.168 177.386 177.584 -0.050 0.000 1.760 97 A CA 0.461 52.490 52.037 -0.013 0.000 0.638 97 A CB -0.603 18.393 19.000 -0.007 0.000 1.280 97 A HN 0.467 nan 8.150 nan 0.000 0.511 98 K N 1.056 121.416 120.400 -0.067 0.000 2.419 98 K HA 0.320 4.640 4.320 0.000 0.000 0.282 98 K C -0.965 175.492 176.600 -0.238 0.000 1.056 98 K CA 0.288 56.416 56.287 -0.265 0.000 1.035 98 K CB 0.033 32.465 32.500 -0.114 0.000 0.921 98 K HN 0.404 nan 8.250 nan 0.000 0.472 99 L N 1.287 122.301 121.223 -0.348 0.000 2.784 99 L HA 0.355 4.695 4.340 0.000 0.000 0.241 99 L C -0.341 176.374 176.870 -0.259 0.000 1.352 99 L CA -0.374 54.420 54.840 -0.077 0.000 0.911 99 L CB -0.497 41.598 42.059 0.060 0.000 1.227 99 L HN 0.436 nan 8.230 nan 0.000 0.501 100 Y N 0.057 120.373 120.300 0.026 0.000 2.352 100 Y HA -0.142 4.408 4.550 -0.000 0.000 0.292 100 Y C 2.270 178.135 175.900 -0.058 0.000 1.136 100 Y CA 1.357 59.440 58.100 -0.028 0.000 1.227 100 Y CB -0.857 37.616 38.460 0.022 0.000 0.991 100 Y HN 0.533 nan 8.280 nan 0.000 0.545 101 F N 1.508 121.568 119.950 0.183 0.000 2.192 101 F HA -0.358 4.170 4.527 0.000 0.000 0.300 101 F C 1.962 177.805 175.800 0.072 0.000 1.051 101 F CA 1.581 59.647 58.000 0.109 0.000 1.309 101 F CB -1.104 37.942 39.000 0.076 0.000 1.056 101 F HN 0.197 nan 8.300 nan 0.000 0.505 102 I N 0.553 120.701 120.570 -0.703 0.000 2.439 102 I HA -0.152 4.018 4.170 0.000 0.000 0.251 102 I C 2.398 178.425 176.117 -0.150 0.000 1.139 102 I CA 0.969 61.974 61.300 -0.493 0.000 1.438 102 I CB -0.563 37.075 38.000 -0.605 0.000 1.085 102 I HN 0.127 nan 8.210 nan 0.000 0.427 103 R N 1.466 121.915 120.500 -0.086 0.000 2.140 103 R HA -0.195 4.145 4.340 0.000 0.000 0.250 103 R C 1.871 178.175 176.300 0.006 0.000 1.150 103 R CA 1.992 58.081 56.100 -0.017 0.000 0.966 103 R CB -1.066 29.250 30.300 0.027 0.000 0.869 103 R HN 0.534 nan 8.270 nan 0.000 0.445 104 N N 0.186 118.906 118.700 0.033 0.000 2.396 104 N HA 0.013 4.753 4.740 0.000 0.000 0.180 104 N C 0.230 175.772 175.510 0.055 0.000 1.028 104 N CA 0.812 53.893 53.050 0.052 0.000 0.893 104 N CB 0.406 38.940 38.487 0.079 0.000 0.967 104 N HN 0.178 nan 8.380 nan 0.000 0.440 105 L N 1.083 122.340 121.223 0.056 0.000 2.457 105 L HA 0.173 4.513 4.340 0.000 0.000 0.259 105 L C -0.564 176.329 176.870 0.038 0.000 1.377 105 L CA -0.262 54.614 54.840 0.060 0.000 0.887 105 L CB 1.090 43.209 42.059 0.098 0.000 1.085 105 L HN -0.074 nan 8.230 nan 0.000 0.509 106 S N -0.044 115.663 115.700 0.011 0.000 2.690 106 S HA 0.885 5.355 4.470 0.000 0.000 0.291 106 S C -0.252 174.351 174.600 0.004 0.000 1.138 106 S CA 0.057 58.253 58.200 -0.006 0.000 1.013 106 S CB 2.729 65.916 63.200 -0.021 0.000 1.053 106 S HN 0.722 nan 8.310 nan 0.000 0.539 107 D N 1.268 121.667 120.400 -0.001 0.000 4.984 107 D HA -0.193 4.447 4.640 0.000 0.000 0.132 107 D C 0.596 176.899 176.300 0.004 0.000 0.638 107 D CA -0.081 53.919 54.000 0.001 0.000 0.921 107 D CB -0.950 39.854 40.800 0.007 0.000 0.725 107 D HN 0.637 nan 8.370 nan 0.000 0.603 108 R N 1.432 121.938 120.500 0.010 0.000 2.307 108 R HA 0.128 4.468 4.340 0.000 0.000 0.199 108 R C 1.775 178.088 176.300 0.022 0.000 1.000 108 R CA 1.568 57.676 56.100 0.012 0.000 1.023 108 R CB -0.014 30.293 30.300 0.011 0.000 0.908 108 R HN 0.415 nan 8.270 nan 0.000 0.473 109 E N 0.236 120.454 120.200 0.030 0.000 2.122 109 E HA -0.071 4.279 4.350 0.000 0.000 0.190 109 E C 1.769 178.408 176.600 0.064 0.000 0.977 109 E CA 0.989 57.419 56.400 0.050 0.000 0.820 109 E CB 0.074 29.811 29.700 0.062 0.000 0.770 109 E HN 0.360 nan 8.360 nan 0.000 0.462 110 I N 1.199 121.794 120.570 0.042 0.000 2.394 110 I HA -0.226 3.944 4.170 0.000 0.000 0.251 110 I C 2.272 178.409 176.117 0.034 0.000 1.136 110 I CA 0.932 62.251 61.300 0.031 0.000 1.425 110 I CB -0.275 37.714 38.000 -0.018 0.000 1.079 110 I HN 0.056 nan 8.210 nan 0.000 0.425 111 R N 0.564 121.078 120.500 0.023 0.000 2.152 111 R HA -0.127 4.213 4.340 0.000 0.000 0.232 111 R C 2.323 178.641 176.300 0.029 0.000 1.117 111 R CA 1.000 57.112 56.100 0.019 0.000 0.981 111 R CB -0.269 30.037 30.300 0.011 0.000 0.870 111 R HN 0.441 nan 8.270 nan 0.000 0.451 112 R N 0.758 121.282 120.500 0.040 0.000 2.052 112 R HA -0.045 4.295 4.340 0.000 0.000 0.224 112 R C 2.151 178.485 176.300 0.057 0.000 1.165 112 R CA 1.005 57.130 56.100 0.041 0.000 0.939 112 R CB -0.176 30.149 30.300 0.042 0.000 0.834 112 R HN -0.113 nan 8.270 nan 0.000 0.435 113 K N 0.965 121.420 120.400 0.090 0.000 2.015 113 K HA -0.122 4.198 4.320 0.000 0.000 0.220 113 K C 0.751 177.418 176.600 0.112 0.000 1.055 113 K CA 1.256 57.623 56.287 0.134 0.000 0.951 113 K CB -0.499 32.170 32.500 0.283 0.000 0.725 113 K HN 0.092 nan 8.250 nan 0.000 0.449 114 L N 2.580 123.860 121.223 0.095 0.000 2.375 114 L HA 0.108 4.448 4.340 0.000 0.000 0.276 114 L C 0.274 177.167 176.870 0.038 0.000 1.162 114 L CA -0.261 54.617 54.840 0.063 0.000 0.991 114 L CB 0.122 42.204 42.059 0.039 0.000 1.315 114 L HN 0.179 nan 8.230 nan 0.000 0.431 115 R N 1.483 122.004 120.500 0.036 0.000 2.583 115 R HA 0.468 4.808 4.340 0.000 0.000 0.268 115 R C 0.133 176.444 176.300 0.018 0.000 1.101 115 R CA -0.456 55.658 56.100 0.024 0.000 1.180 115 R CB 1.112 31.425 30.300 0.021 0.000 1.128 115 R HN 0.508 nan 8.270 nan 0.000 0.568 116 A N 1.558 124.385 122.820 0.013 0.000 2.491 116 A HA -0.026 4.294 4.320 0.000 0.000 0.261 116 A C 0.014 177.604 177.584 0.010 0.000 1.101 116 A CA -0.073 51.970 52.037 0.010 0.000 0.772 116 A CB -0.097 18.906 19.000 0.006 0.000 1.043 116 A HN 0.519 nan 8.150 nan 0.000 0.501 117 D N 2.828 123.235 120.400 0.010 0.000 2.422 117 D HA 0.131 4.771 4.640 0.000 0.000 0.227 117 D C 1.156 177.460 176.300 0.007 0.000 1.190 117 D CA -0.314 53.692 54.000 0.010 0.000 0.905 117 D CB 0.345 41.151 40.800 0.012 0.000 1.034 117 D HN 0.473 nan 8.370 nan 0.000 0.507 118 R N 3.215 123.718 120.500 0.006 0.000 2.082 118 R HA -0.138 4.202 4.340 0.000 0.000 0.228 118 R C 1.904 178.207 176.300 0.004 0.000 1.140 118 R CA 0.681 56.784 56.100 0.004 0.000 0.920 118 R CB -0.839 29.463 30.300 0.004 0.000 0.828 118 R HN 0.461 nan 8.270 nan 0.000 0.430 119 K N 0.627 121.029 120.400 0.004 0.000 2.159 119 K HA -0.276 4.044 4.320 0.000 0.000 0.217 119 K C 2.162 178.764 176.600 0.004 0.000 1.048 119 K CA 2.279 58.569 56.287 0.004 0.000 0.941 119 K CB -0.031 32.471 32.500 0.003 0.000 0.738 119 K HN 0.195 nan 8.250 nan 0.000 0.469 120 R N -0.413 120.090 120.500 0.006 0.000 2.057 120 R HA 0.021 4.361 4.340 0.000 0.000 0.224 120 R C 2.386 178.690 176.300 0.007 0.000 1.136 120 R CA 0.796 56.900 56.100 0.007 0.000 0.968 120 R CB -0.377 29.929 30.300 0.010 0.000 0.863 120 R HN 0.181 nan 8.270 nan 0.000 0.433 121 I N 2.338 122.912 120.570 0.006 0.000 2.290 121 I HA -0.308 3.862 4.170 0.000 0.000 0.253 121 I C 1.345 177.463 176.117 0.003 0.000 1.112 121 I CA 1.711 63.014 61.300 0.004 0.000 1.377 121 I CB -0.746 37.256 38.000 0.003 0.000 1.060 121 I HN 0.224 nan 8.210 nan 0.000 0.428 122 D N -0.283 120.118 120.400 0.003 0.000 2.146 122 D HA -0.130 4.510 4.640 0.000 0.000 0.209 122 D C 1.982 178.283 176.300 0.002 0.000 0.973 122 D CA 0.818 54.819 54.000 0.002 0.000 0.860 122 D CB -0.376 40.425 40.800 0.002 0.000 1.015 122 D HN 0.549 nan 8.370 nan 0.000 0.465 123 Q N 0.796 120.598 119.800 0.003 0.000 2.576 123 Q HA -0.132 4.208 4.340 0.000 0.000 0.218 123 Q C 0.436 176.438 176.000 0.004 0.000 0.983 123 Q CA 0.965 56.770 55.803 0.004 0.000 0.920 123 Q CB 0.041 28.782 28.738 0.004 0.000 0.973 123 Q HN 0.170 nan 8.270 nan 0.000 0.528 124 D N 0.757 121.159 120.400 0.004 0.000 2.320 124 D HA -0.004 4.636 4.640 0.000 0.000 0.228 124 D C 1.920 178.220 176.300 0.000 0.000 0.978 124 D CA 0.427 54.428 54.000 0.003 0.000 0.905 124 D CB 0.102 40.904 40.800 0.003 0.000 1.051 124 D HN 0.141 nan 8.370 nan 0.000 0.471 125 R N 1.603 122.102 120.500 -0.001 0.000 2.075 125 R HA -0.010 4.330 4.340 0.000 0.000 0.230 125 R C 2.308 178.607 176.300 -0.001 0.000 1.140 125 R CA 1.279 57.377 56.100 -0.002 0.000 0.928 125 R CB -1.476 28.823 30.300 -0.002 0.000 0.834 125 R HN 0.137 nan 8.270 nan 0.000 0.429 126 A N 2.000 124.820 122.820 -0.000 0.000 1.894 126 A HA -0.188 4.132 4.320 0.000 0.000 0.220 126 A C 1.295 178.879 177.584 0.001 0.000 1.237 126 A CA 1.986 54.023 52.037 0.000 0.000 0.660 126 A CB -1.107 17.893 19.000 0.001 0.000 0.835 126 A HN 0.490 nan 8.150 nan 0.000 0.461 127 A N 0.177 122.998 122.820 0.001 0.000 2.491 127 A HA 0.461 4.781 4.320 0.000 0.000 0.261 127 A C 0.225 177.810 177.584 0.001 0.000 1.101 127 A CA 0.714 52.752 52.037 0.002 0.000 0.772 127 A CB -0.261 18.741 19.000 0.003 0.000 1.043 127 A HN 1.094 nan 8.150 nan 0.000 0.501 128 E N 1.015 121.216 120.200 0.000 0.000 2.314 128 E HA 0.023 4.373 4.350 0.000 0.000 0.225 128 E C -0.366 176.234 176.600 -0.001 0.000 1.095 128 E CA -0.504 55.895 56.400 -0.001 0.000 0.703 128 E CB -1.439 28.260 29.700 -0.002 0.000 0.955 128 E HN 0.542 nan 8.360 nan 0.000 0.437 129 R N 1.689 122.189 120.500 0.000 0.000 2.723 129 R HA 0.358 4.698 4.340 0.000 0.000 0.358 129 R C 0.236 176.536 176.300 -0.001 0.000 0.966 129 R CA 0.905 57.005 56.100 0.000 0.000 1.022 129 R CB -0.452 29.848 30.300 0.001 0.000 0.945 129 R HN 0.483 nan 8.270 nan 0.000 0.420 130 A N 3.896 126.715 122.820 -0.001 0.000 2.470 130 A HA 0.418 4.738 4.320 0.000 0.000 0.251 130 A C 0.662 178.245 177.584 -0.002 0.000 1.245 130 A CA 0.148 52.183 52.037 -0.002 0.000 0.932 130 A CB 0.160 19.159 19.000 -0.003 0.000 1.037 130 A HN 0.784 nan 8.150 nan 0.000 0.522 131 A N 1.624 124.443 122.820 -0.001 0.000 2.618 131 A HA 0.266 4.586 4.320 0.000 0.000 0.293 131 A C 0.315 177.898 177.584 -0.001 0.000 1.413 131 A CA -0.040 51.996 52.037 -0.001 0.000 1.074 131 A CB -0.738 18.262 19.000 -0.001 0.000 1.087 131 A HN 0.426 nan 8.150 nan 0.000 0.553 132 K N 1.853 122.252 120.400 -0.001 0.000 2.440 132 K HA -0.074 4.246 4.320 0.000 0.000 0.275 132 K C 0.231 176.831 176.600 -0.001 0.000 1.082 132 K CA 0.583 56.870 56.287 -0.001 0.000 1.135 132 K CB 0.346 32.845 32.500 -0.002 0.000 0.864 132 K HN 0.715 nan 8.250 nan 0.000 0.479 133 E N 3.710 123.909 120.200 -0.001 0.000 2.698 133 E HA 0.053 4.403 4.350 0.000 0.000 0.242 133 E C -1.077 175.523 176.600 -0.001 0.000 1.243 133 E CA -0.242 56.157 56.400 -0.001 0.000 1.483 133 E CB 0.226 29.926 29.700 -0.000 0.000 1.495 133 E HN 0.432 nan 8.360 nan 0.000 0.440 134 E N -0.132 120.067 120.200 -0.001 0.000 2.408 134 E HA 0.622 4.972 4.350 0.000 0.000 0.275 134 E C -0.567 176.033 176.600 -0.001 0.000 0.935 134 E CA -0.125 56.274 56.400 -0.001 0.000 0.775 134 E CB 1.200 30.899 29.700 -0.001 0.000 1.277 134 E HN 0.139 nan 8.360 nan 0.000 0.455 135 A N 1.749 124.568 122.820 -0.001 0.000 2.744 135 A HA -0.285 4.035 4.320 0.000 0.000 0.300 135 A C 0.886 178.470 177.584 -0.001 0.000 1.512 135 A CA 2.451 54.487 52.037 -0.001 0.000 0.851 135 A CB -1.643 17.357 19.000 -0.001 0.000 0.987 135 A HN 0.474 nan 8.150 nan 0.000 0.507 136 Q N -1.946 117.853 119.800 -0.001 0.000 2.399 136 Q HA 0.207 4.547 4.340 0.000 0.000 0.205 136 Q C -0.190 175.810 176.000 -0.001 0.000 0.733 136 Q CA 0.881 56.684 55.803 -0.001 0.000 0.916 136 Q CB 0.651 29.388 28.738 -0.001 0.000 1.299 136 Q HN 0.371 nan 8.270 nan 0.000 0.455 137 K N 1.067 121.467 120.400 -0.000 0.000 2.484 137 K HA 0.822 5.142 4.320 0.000 0.000 0.226 137 K C -1.157 175.443 176.600 -0.000 0.000 1.031 137 K CA 0.087 56.374 56.287 -0.000 0.000 1.026 137 K CB 1.118 33.618 32.500 -0.000 0.000 1.412 137 K HN 0.292 nan 8.250 nan 0.000 0.492 138 A N 0.000 122.820 122.820 -0.000 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 nan 52.037 nan 0.000 0.836 138 A CB 0.000 19.000 19.000 0.000 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486