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 1srr_1_C DATA FIRST_RESID 2 DATA SEQUENCE MNEKILIVDD QSGIRILLNE VFNKEGYQTF QAANGLQALD IVTKERPDLV DATA SEQUENCE LLDMKIPGMD GIEILKRMKV IDENIRVIIM TAYGELDMIQ ESKELGALTH DATA SEQUENCE FAKPFDIDEI RDAVKKYLPL K 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.323 176.300 0.038 0.000 1.140 2 M CA 0.000 55.316 55.300 0.026 0.000 0.988 2 M CB 0.000 32.618 32.600 0.030 0.000 1.302 3 N N 0.887 119.607 118.700 0.034 0.000 2.444 3 N HA 0.569 5.305 4.740 -0.006 0.000 0.255 3 N C 0.031 175.624 175.510 0.138 0.000 1.255 3 N CA 0.414 53.500 53.050 0.061 0.000 0.933 3 N CB -0.029 38.445 38.487 -0.022 0.000 1.143 3 N HN 1.088 nan 8.380 nan 0.000 0.453 4 E N 0.038 120.373 120.200 0.225 0.000 2.415 4 E HA 0.217 4.563 4.350 -0.006 0.000 0.262 4 E C -0.448 176.286 176.600 0.224 0.000 1.038 4 E CA 0.355 56.879 56.400 0.208 0.000 0.921 4 E CB 0.514 30.321 29.700 0.178 0.000 0.950 4 E HN 0.596 nan 8.360 nan 0.000 0.438 5 K N 1.961 122.467 120.400 0.176 0.000 2.143 5 K HA 0.514 4.830 4.320 -0.006 0.000 0.272 5 K C -0.439 176.257 176.600 0.159 0.000 1.001 5 K CA -0.217 56.229 56.287 0.265 0.000 0.915 5 K CB 1.018 33.796 32.500 0.463 0.000 1.047 5 K HN 0.376 nan 8.250 nan 0.000 0.458 6 I N 3.217 123.892 120.570 0.174 0.000 2.533 6 I HA 0.256 4.422 4.170 -0.006 0.000 0.290 6 I C -1.346 174.907 176.117 0.226 0.000 1.056 6 I CA -1.249 60.084 61.300 0.057 0.000 1.057 6 I CB 1.694 39.582 38.000 -0.188 0.000 1.240 6 I HN 0.362 nan 8.210 nan 0.000 0.423 7 L N 7.833 129.159 121.223 0.171 0.000 2.282 7 L HA 0.623 4.959 4.340 -0.006 0.000 0.288 7 L C -0.957 176.000 176.870 0.146 0.000 1.033 7 L CA 0.090 55.052 54.840 0.204 0.000 0.807 7 L CB 1.086 43.222 42.059 0.127 0.000 1.209 7 L HN 0.419 nan 8.230 nan 0.000 0.423 8 I N 6.047 126.718 120.570 0.168 0.000 2.330 8 I HA 0.399 4.566 4.170 -0.006 0.000 0.289 8 I C -0.775 175.412 176.117 0.116 0.000 1.001 8 I CA -0.768 60.620 61.300 0.147 0.000 1.193 8 I CB 1.579 39.678 38.000 0.166 0.000 1.345 8 I HN 0.316 nan 8.210 nan 0.000 0.461 9 V N 5.358 125.331 119.914 0.098 0.000 2.384 9 V HA 0.565 4.681 4.120 -0.006 0.000 0.287 9 V C -0.441 175.705 176.094 0.086 0.000 1.020 9 V CA -0.387 61.963 62.300 0.083 0.000 0.850 9 V CB 1.669 33.532 31.823 0.067 0.000 0.987 9 V HN 0.717 nan 8.190 nan 0.000 0.436 10 D N 2.519 122.967 120.400 0.080 0.000 2.745 10 D HA 0.098 4.734 4.640 -0.006 0.000 0.221 10 D C -0.020 176.319 176.300 0.065 0.000 1.237 10 D CA -0.232 53.818 54.000 0.082 0.000 0.781 10 D CB 2.667 43.528 40.800 0.102 0.000 1.575 10 D HN 0.648 nan 8.370 nan 0.000 0.482 11 D N 1.322 121.758 120.400 0.059 0.000 2.249 11 D HA -0.100 4.536 4.640 -0.006 0.000 0.205 11 D C -0.090 176.233 176.300 0.039 0.000 0.962 11 D CA 0.532 54.559 54.000 0.045 0.000 0.860 11 D CB 0.366 41.190 40.800 0.041 0.000 0.955 11 D HN 0.352 nan 8.370 nan 0.000 0.505 12 Q N 0.696 120.521 119.800 0.041 0.000 2.337 12 Q HA 0.411 4.747 4.340 -0.006 0.000 0.255 12 Q C 1.324 177.340 176.000 0.026 0.000 0.997 12 Q CA 0.116 55.936 55.803 0.028 0.000 0.925 12 Q CB 1.591 30.342 28.738 0.022 0.000 1.212 12 Q HN 0.250 nan 8.270 nan 0.000 0.436 13 S N 3.574 119.285 115.700 0.019 0.000 2.369 13 S HA -0.228 4.238 4.470 -0.006 0.000 0.225 13 S C 1.703 176.308 174.600 0.008 0.000 1.043 13 S CA 1.936 60.146 58.200 0.016 0.000 1.074 13 S CB -1.028 62.178 63.200 0.011 0.000 0.962 13 S HN 0.824 nan 8.310 nan 0.000 0.433 14 G N 1.160 109.959 108.800 -0.002 0.000 2.777 14 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.217 14 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.217 14 G C 1.515 176.407 174.900 -0.014 0.000 1.295 14 G CA 1.424 46.516 45.100 -0.013 0.000 0.800 14 G HN 0.600 nan 8.290 nan 0.000 0.637 15 I N 0.919 121.481 120.570 -0.014 0.000 2.248 15 I HA -0.145 4.021 4.170 -0.006 0.000 0.248 15 I C 2.711 178.847 176.117 0.031 0.000 1.107 15 I CA 1.759 63.057 61.300 -0.004 0.000 1.373 15 I CB -0.405 37.590 38.000 -0.008 0.000 1.055 15 I HN 0.256 nan 8.210 nan 0.000 0.418 16 R N 0.319 120.844 120.500 0.041 0.000 2.083 16 R HA -0.166 4.170 4.340 -0.006 0.000 0.237 16 R C 2.373 178.688 176.300 0.025 0.000 1.137 16 R CA 2.170 58.301 56.100 0.052 0.000 0.951 16 R CB -0.404 29.927 30.300 0.052 0.000 0.851 16 R HN 0.419 nan 8.270 nan 0.000 0.434 17 I N 0.694 121.270 120.570 0.009 0.000 2.454 17 I HA -0.275 3.892 4.170 -0.006 0.000 0.254 17 I C 2.288 178.386 176.117 -0.031 0.000 1.156 17 I CA 0.846 62.142 61.300 -0.006 0.000 1.433 17 I CB -0.090 37.907 38.000 -0.005 0.000 1.082 17 I HN 0.305 nan 8.210 nan 0.000 0.432 18 L N 0.073 121.271 121.223 -0.041 0.000 2.109 18 L HA -0.172 4.164 4.340 -0.006 0.000 0.207 18 L C 2.352 179.141 176.870 -0.136 0.000 1.086 18 L CA 1.310 56.107 54.840 -0.072 0.000 0.760 18 L CB -0.013 42.007 42.059 -0.064 0.000 0.910 18 L HN 0.251 nan 8.230 nan 0.000 0.437 19 L N -0.804 120.335 121.223 -0.140 0.000 2.179 19 L HA -0.154 4.183 4.340 -0.006 0.000 0.208 19 L C 2.155 178.808 176.870 -0.363 0.000 1.096 19 L CA 0.789 55.419 54.840 -0.351 0.000 0.779 19 L CB -0.538 41.392 42.059 -0.214 0.000 0.922 19 L HN 0.299 nan 8.230 nan 0.000 0.443 20 N N 0.209 118.850 118.700 -0.098 0.000 2.104 20 N HA -0.244 4.492 4.740 -0.006 0.000 0.190 20 N C 1.881 177.374 175.510 -0.029 0.000 1.024 20 N CA 1.347 54.398 53.050 0.001 0.000 0.853 20 N CB 0.034 38.529 38.487 0.012 0.000 1.008 20 N HN 0.200 nan 8.380 nan 0.000 0.424 21 E N -0.101 120.055 120.200 -0.075 0.000 2.058 21 E HA -0.132 4.214 4.350 -0.006 0.000 0.194 21 E C 1.888 178.436 176.600 -0.087 0.000 0.997 21 E CA 1.226 57.586 56.400 -0.067 0.000 0.801 21 E CB -0.151 29.505 29.700 -0.073 0.000 0.746 21 E HN 0.228 nan 8.360 nan 0.000 0.450 22 V N 0.866 120.656 119.914 -0.206 0.000 2.469 22 V HA -0.239 3.877 4.120 -0.006 0.000 0.251 22 V C 2.090 178.143 176.094 -0.068 0.000 1.064 22 V CA 1.546 63.697 62.300 -0.247 0.000 1.066 22 V CB -0.543 30.977 31.823 -0.506 0.000 0.667 22 V HN 0.163 nan 8.190 nan 0.000 0.461 23 F N -0.002 119.986 119.950 0.064 0.000 2.262 23 F HA 0.091 4.614 4.527 -0.007 0.000 0.292 23 F C 2.181 178.072 175.800 0.152 0.000 1.081 23 F CA 0.718 58.816 58.000 0.164 0.000 1.355 23 F CB -1.373 37.698 39.000 0.119 0.000 1.069 23 F HN 0.128 nan 8.300 nan 0.000 0.506 24 N N 0.247 119.084 118.700 0.229 0.000 2.094 24 N HA -0.200 4.537 4.740 -0.006 0.000 0.191 24 N C 1.246 176.787 175.510 0.050 0.000 1.023 24 N CA 0.891 54.001 53.050 0.100 0.000 0.857 24 N CB 0.063 38.569 38.487 0.031 0.000 1.013 24 N HN -0.143 nan 8.380 nan 0.000 0.426 25 K N 0.943 121.371 120.400 0.047 0.000 2.632 25 K HA 0.036 4.353 4.320 -0.006 0.000 0.196 25 K C 0.422 177.023 176.600 0.002 0.000 1.023 25 K CA 0.466 56.759 56.287 0.009 0.000 1.098 25 K CB 0.259 32.758 32.500 -0.002 0.000 0.862 25 K HN 0.298 nan 8.250 nan 0.000 0.504 26 E N -1.571 118.627 120.200 -0.003 0.000 2.514 26 E HA 0.134 4.480 4.350 -0.006 0.000 0.215 26 E C 0.951 177.312 176.600 -0.398 0.000 0.946 26 E CA 0.531 56.854 56.400 -0.128 0.000 1.038 26 E CB 1.166 30.892 29.700 0.043 0.000 1.069 26 E HN 0.320 nan 8.360 nan 0.000 0.503 27 G N 0.581 109.188 108.800 -0.322 0.000 2.316 27 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.203 27 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.203 27 G C -0.062 174.657 174.900 -0.302 0.000 0.999 27 G CA -0.248 44.654 45.100 -0.330 0.000 0.649 27 G HN 0.118 nan 8.290 nan 0.000 0.489 28 Y N 2.019 122.322 120.300 0.005 0.000 2.578 28 Y HA 0.472 5.018 4.550 -0.006 0.000 0.339 28 Y C 1.242 177.118 175.900 -0.040 0.000 1.231 28 Y CA 0.126 58.219 58.100 -0.012 0.000 1.461 28 Y CB 0.366 38.814 38.460 -0.020 0.000 1.323 28 Y HN 0.239 nan 8.280 nan 0.000 0.590 29 Q N 1.563 121.441 119.800 0.130 0.000 2.279 29 Q HA 0.339 4.675 4.340 -0.006 0.000 0.256 29 Q C -0.093 175.774 176.000 -0.223 0.000 0.937 29 Q CA -0.537 55.224 55.803 -0.070 0.000 0.933 29 Q CB 1.023 29.746 28.738 -0.025 0.000 1.189 29 Q HN 0.789 nan 8.270 nan 0.000 0.417 30 T N -0.906 113.384 114.554 -0.441 0.000 2.942 30 T HA 0.793 5.139 4.350 -0.006 0.000 0.289 30 T C -0.675 173.467 174.700 -0.930 0.000 1.044 30 T CA -0.625 61.216 62.100 -0.431 0.000 1.023 30 T CB 0.892 69.716 68.868 -0.072 0.000 1.123 30 T HN 0.341 nan 8.240 nan 0.000 0.512 31 F N -0.611 119.382 119.950 0.072 0.000 2.626 31 F HA 0.634 5.157 4.527 -0.007 0.000 0.311 31 F C -0.111 175.723 175.800 0.057 0.000 1.088 31 F CA -1.049 56.983 58.000 0.054 0.000 0.949 31 F CB 2.483 41.507 39.000 0.040 0.000 1.322 31 F HN 0.561 nan 8.300 nan 0.000 0.461 32 Q N 1.012 120.956 119.800 0.240 0.000 2.359 32 Q HA 0.852 5.188 4.340 -0.006 0.000 0.274 32 Q C -1.463 174.610 176.000 0.123 0.000 1.074 32 Q CA -1.269 54.625 55.803 0.151 0.000 0.810 32 Q CB 3.146 31.944 28.738 0.101 0.000 1.342 32 Q HN 0.802 nan 8.270 nan 0.000 0.427 33 A N 0.534 123.412 122.820 0.097 0.000 2.449 33 A HA 0.789 5.105 4.320 -0.006 0.000 0.302 33 A C -0.476 177.145 177.584 0.062 0.000 1.048 33 A CA -0.293 51.787 52.037 0.072 0.000 0.708 33 A CB 1.553 20.590 19.000 0.062 0.000 1.274 33 A HN 0.780 nan 8.150 nan 0.000 0.410 34 A N 1.654 124.505 122.820 0.050 0.000 2.390 34 A HA 0.493 4.810 4.320 -0.006 0.000 0.232 34 A C 0.364 177.971 177.584 0.040 0.000 1.233 34 A CA 0.792 52.856 52.037 0.045 0.000 0.907 34 A CB -0.463 18.559 19.000 0.038 0.000 0.967 34 A HN 1.387 nan 8.150 nan 0.000 0.512 35 N N -3.966 114.757 118.700 0.038 0.000 3.179 35 N HA 0.354 5.090 4.740 -0.006 0.000 0.250 35 N C 0.829 176.356 175.510 0.030 0.000 1.507 35 N CA 0.064 53.134 53.050 0.033 0.000 0.883 35 N CB 0.114 38.617 38.487 0.026 0.000 1.435 35 N HN -0.091 nan 8.380 nan 0.000 0.532 36 G N -0.681 108.134 108.800 0.025 0.000 2.408 36 G HA2 -0.034 3.922 3.960 -0.006 0.000 0.217 36 G HA3 -0.034 3.922 3.960 -0.006 0.000 0.217 36 G C 1.732 176.641 174.900 0.014 0.000 1.150 36 G CA 2.126 47.238 45.100 0.020 0.000 0.776 36 G HN 0.795 nan 8.290 nan 0.000 0.542 37 L N 0.016 121.247 121.223 0.013 0.000 1.976 37 L HA 0.026 4.362 4.340 -0.006 0.000 0.209 37 L C 2.761 179.636 176.870 0.007 0.000 1.071 37 L CA 2.773 57.618 54.840 0.009 0.000 0.746 37 L CB -1.624 40.440 42.059 0.009 0.000 0.890 37 L HN 0.375 nan 8.230 nan 0.000 0.432 38 Q N -0.474 119.334 119.800 0.013 0.000 2.045 38 Q HA -0.184 4.152 4.340 -0.006 0.000 0.206 38 Q C 2.646 178.651 176.000 0.008 0.000 0.991 38 Q CA 2.055 57.867 55.803 0.014 0.000 0.851 38 Q CB -0.516 28.237 28.738 0.025 0.000 0.911 38 Q HN 0.825 nan 8.270 nan 0.000 0.418 39 A N 0.794 123.623 122.820 0.015 0.000 1.896 39 A HA -0.256 4.060 4.320 -0.006 0.000 0.220 39 A C 2.071 179.649 177.584 -0.010 0.000 1.206 39 A CA 1.793 53.837 52.037 0.011 0.000 0.647 39 A CB -1.047 17.966 19.000 0.022 0.000 0.828 39 A HN 0.374 nan 8.150 nan 0.000 0.455 40 L N -0.988 120.230 121.223 -0.008 0.000 2.046 40 L HA -0.215 4.121 4.340 -0.006 0.000 0.208 40 L C 2.209 179.063 176.870 -0.028 0.000 1.077 40 L CA 1.697 56.527 54.840 -0.017 0.000 0.747 40 L CB -0.886 41.167 42.059 -0.010 0.000 0.896 40 L HN 0.312 nan 8.230 nan 0.000 0.432 41 D N 0.262 120.649 120.400 -0.022 0.000 2.182 41 D HA -0.166 4.470 4.640 -0.006 0.000 0.201 41 D C 2.191 178.459 176.300 -0.053 0.000 0.986 41 D CA 1.228 55.211 54.000 -0.029 0.000 0.847 41 D CB -0.037 40.753 40.800 -0.016 0.000 0.942 41 D HN 0.317 nan 8.370 nan 0.000 0.467 42 I N -0.334 120.196 120.570 -0.066 0.000 2.584 42 I HA -0.136 4.030 4.170 -0.006 0.000 0.255 42 I C 2.080 178.094 176.117 -0.171 0.000 1.145 42 I CA 0.236 61.457 61.300 -0.132 0.000 1.462 42 I CB 0.128 38.050 38.000 -0.131 0.000 1.102 42 I HN -0.094 nan 8.210 nan 0.000 0.433 43 V N 0.857 120.704 119.914 -0.112 0.000 2.343 43 V HA -0.284 3.832 4.120 -0.006 0.000 0.247 43 V C 2.511 178.547 176.094 -0.097 0.000 1.051 43 V CA 2.454 64.691 62.300 -0.105 0.000 1.036 43 V CB -0.856 30.930 31.823 -0.061 0.000 0.654 43 V HN 0.461 nan 8.190 nan 0.000 0.451 44 T N -0.130 114.379 114.554 -0.075 0.000 2.746 44 T HA -0.180 4.166 4.350 -0.006 0.000 0.267 44 T C 2.232 176.891 174.700 -0.069 0.000 1.039 44 T CA 2.230 64.294 62.100 -0.060 0.000 1.142 44 T CB -0.335 68.508 68.868 -0.042 0.000 0.866 44 T HN 0.668 nan 8.240 nan 0.000 0.444 45 K N 1.335 121.682 120.400 -0.088 0.000 2.098 45 K HA 0.069 4.386 4.320 -0.006 0.000 0.203 45 K C 2.055 178.583 176.600 -0.120 0.000 1.051 45 K CA 0.951 57.185 56.287 -0.088 0.000 0.957 45 K CB -0.276 32.176 32.500 -0.080 0.000 0.738 45 K HN 0.306 nan 8.250 nan 0.000 0.447 46 E N -0.194 119.881 120.200 -0.209 0.000 2.290 46 E HA 0.023 4.369 4.350 -0.006 0.000 0.197 46 E C -0.300 176.179 176.600 -0.202 0.000 0.948 46 E CA 0.425 56.657 56.400 -0.280 0.000 0.895 46 E CB 0.288 29.562 29.700 -0.710 0.000 0.865 46 E HN 0.653 nan 8.360 nan 0.000 0.486 47 R N 0.656 121.051 120.500 -0.176 0.000 2.974 47 R HA -0.128 4.208 4.340 -0.006 0.000 0.258 47 R C -2.425 173.822 176.300 -0.090 0.000 0.892 47 R CA 0.036 56.071 56.100 -0.109 0.000 0.664 47 R CB -2.404 27.857 30.300 -0.064 0.000 1.478 47 R HN 0.067 nan 8.270 nan 0.000 0.498 48 P HA 0.059 nan 4.420 nan 0.000 0.271 48 P C -0.036 177.261 177.300 -0.005 0.000 1.233 48 P CA -0.145 62.940 63.100 -0.026 0.000 0.789 48 P CB 0.556 32.254 31.700 -0.003 0.000 0.951 49 D N -0.679 119.731 120.400 0.017 0.000 2.249 49 D HA 0.116 4.752 4.640 -0.006 0.000 0.205 49 D C 0.299 176.582 176.300 -0.028 0.000 0.962 49 D CA 1.013 55.009 54.000 -0.006 0.000 0.860 49 D CB 0.062 40.862 40.800 0.000 0.000 0.955 49 D HN 0.111 nan 8.370 nan 0.000 0.505 50 L N -0.377 120.823 121.223 -0.038 0.000 2.469 50 L HA 0.547 4.883 4.340 -0.006 0.000 0.256 50 L C -1.929 174.923 176.870 -0.030 0.000 1.006 50 L CA -0.849 53.961 54.840 -0.051 0.000 0.832 50 L CB 2.227 44.219 42.059 -0.111 0.000 1.421 50 L HN -0.278 nan 8.230 nan 0.000 0.410 51 V N 3.647 123.553 119.914 -0.014 0.000 2.733 51 V HA 0.472 4.588 4.120 -0.006 0.000 0.306 51 V C -1.109 174.999 176.094 0.025 0.000 1.084 51 V CA -0.617 61.691 62.300 0.013 0.000 0.905 51 V CB 1.929 33.763 31.823 0.020 0.000 1.010 51 V HN 0.487 nan 8.190 nan 0.000 0.424 52 L N 5.170 126.417 121.223 0.041 0.000 2.272 52 L HA 0.517 4.853 4.340 -0.006 0.000 0.284 52 L C -0.539 176.372 176.870 0.069 0.000 1.045 52 L CA -0.060 54.813 54.840 0.055 0.000 0.842 52 L CB 1.056 43.162 42.059 0.078 0.000 1.224 52 L HN 0.635 nan 8.230 nan 0.000 0.430 53 L N 4.104 125.369 121.223 0.070 0.000 2.280 53 L HA 0.412 4.748 4.340 -0.006 0.000 0.287 53 L C -0.082 176.838 176.870 0.085 0.000 1.023 53 L CA -0.295 54.587 54.840 0.071 0.000 0.819 53 L CB 1.316 43.408 42.059 0.055 0.000 1.212 53 L HN 0.398 nan 8.230 nan 0.000 0.420 54 D N 5.029 125.483 120.400 0.091 0.000 2.363 54 D HA 0.031 4.668 4.640 -0.006 0.000 0.263 54 D C 1.086 177.438 176.300 0.088 0.000 1.258 54 D CA -0.008 54.056 54.000 0.106 0.000 0.907 54 D CB 0.796 41.661 40.800 0.108 0.000 1.107 54 D HN 0.521 nan 8.370 nan 0.000 0.495 55 M N 2.733 122.390 119.600 0.095 0.000 2.446 55 M HA -0.068 4.408 4.480 -0.006 0.000 0.263 55 M C 0.965 177.305 176.300 0.066 0.000 1.066 55 M CA 1.059 56.404 55.300 0.076 0.000 1.087 55 M CB -1.344 31.303 32.600 0.079 0.000 1.406 55 M HN 0.472 nan 8.290 nan 0.000 0.459 56 K N 1.165 121.610 120.400 0.075 0.000 2.540 56 K HA 0.654 4.970 4.320 -0.006 0.000 0.218 56 K C -0.775 175.859 176.600 0.056 0.000 1.017 56 K CA -0.119 56.205 56.287 0.062 0.000 1.029 56 K CB 0.100 32.641 32.500 0.067 0.000 1.348 56 K HN 0.273 nan 8.250 nan 0.000 0.508 57 I N 3.205 123.803 120.570 0.047 0.000 2.436 57 I HA 0.342 4.508 4.170 -0.006 0.000 0.289 57 I C -2.314 173.823 176.117 0.033 0.000 1.010 57 I CA -2.718 58.607 61.300 0.041 0.000 1.098 57 I CB 2.787 40.812 38.000 0.042 0.000 1.266 57 I HN 0.331 nan 8.210 nan 0.000 0.434 58 P HA 0.108 nan 4.420 nan 0.000 0.258 58 P C 0.695 178.008 177.300 0.021 0.000 1.214 58 P CA 0.620 63.734 63.100 0.024 0.000 0.872 58 P CB 0.202 31.915 31.700 0.022 0.000 0.890 59 G N 2.427 111.239 108.800 0.019 0.000 2.168 59 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.197 59 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.197 59 G C -0.208 174.702 174.900 0.017 0.000 0.997 59 G CA -0.032 45.078 45.100 0.016 0.000 0.658 59 G HN 0.612 nan 8.290 nan 0.000 0.513 60 M N 0.639 120.250 119.600 0.020 0.000 2.464 60 M HA 0.673 5.149 4.480 -0.006 0.000 0.308 60 M C -1.929 174.383 176.300 0.020 0.000 1.127 60 M CA -0.798 54.514 55.300 0.020 0.000 0.913 60 M CB 2.137 34.752 32.600 0.024 0.000 1.689 60 M HN -0.037 nan 8.290 nan 0.000 0.445 61 D N 3.018 123.428 120.400 0.017 0.000 2.443 61 D HA 0.356 4.993 4.640 -0.006 0.000 0.221 61 D C 1.084 177.394 176.300 0.016 0.000 1.097 61 D CA 0.179 54.187 54.000 0.015 0.000 0.865 61 D CB 1.380 42.185 40.800 0.010 0.000 1.034 61 D HN 0.858 nan 8.370 nan 0.000 0.511 62 G N 4.340 113.153 108.800 0.021 0.000 2.599 62 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.219 62 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.219 62 G C 1.585 176.496 174.900 0.018 0.000 1.193 62 G CA 0.542 45.657 45.100 0.025 0.000 0.778 62 G HN 0.602 nan 8.290 nan 0.000 0.589 63 I N 1.120 121.697 120.570 0.011 0.000 2.208 63 I HA -0.170 3.996 4.170 -0.006 0.000 0.245 63 I C 2.545 178.664 176.117 0.004 0.000 1.097 63 I CA 1.607 62.910 61.300 0.005 0.000 1.363 63 I CB -1.112 36.887 38.000 -0.002 0.000 1.051 63 I HN 0.404 nan 8.210 nan 0.000 0.413 64 E N 1.175 121.377 120.200 0.004 0.000 2.058 64 E HA -0.232 4.114 4.350 -0.006 0.000 0.194 64 E C 2.328 178.930 176.600 0.003 0.000 0.997 64 E CA 1.374 57.776 56.400 0.003 0.000 0.801 64 E CB 0.125 29.828 29.700 0.003 0.000 0.746 64 E HN 0.314 nan 8.360 nan 0.000 0.450 65 I N 1.263 121.837 120.570 0.007 0.000 2.163 65 I HA -0.264 3.902 4.170 -0.006 0.000 0.243 65 I C 2.731 178.851 176.117 0.005 0.000 1.085 65 I CA 0.735 62.040 61.300 0.007 0.000 1.347 65 I CB -1.133 36.876 38.000 0.014 0.000 1.044 65 I HN 0.285 nan 8.210 nan 0.000 0.408 66 L N 1.147 122.375 121.223 0.007 0.000 2.081 66 L HA -0.217 4.119 4.340 -0.006 0.000 0.212 66 L C 2.448 179.317 176.870 -0.002 0.000 1.080 66 L CA 1.988 56.831 54.840 0.005 0.000 0.754 66 L CB -0.777 41.287 42.059 0.007 0.000 0.893 66 L HN 0.097 nan 8.230 nan 0.000 0.433 67 K N -1.287 119.111 120.400 -0.003 0.000 2.031 67 K HA -0.074 4.242 4.320 -0.006 0.000 0.205 67 K C 2.251 178.846 176.600 -0.007 0.000 1.049 67 K CA 0.651 56.935 56.287 -0.006 0.000 0.939 67 K CB -0.052 32.445 32.500 -0.006 0.000 0.717 67 K HN 0.167 nan 8.250 nan 0.000 0.438 68 R N 0.377 120.874 120.500 -0.006 0.000 2.152 68 R HA -0.075 4.261 4.340 -0.006 0.000 0.232 68 R C 2.129 178.423 176.300 -0.010 0.000 1.117 68 R CA 1.200 57.296 56.100 -0.007 0.000 0.981 68 R CB -0.297 30.000 30.300 -0.005 0.000 0.870 68 R HN 0.346 nan 8.270 nan 0.000 0.451 69 M N 0.359 119.954 119.600 -0.009 0.000 2.077 69 M HA -0.159 4.317 4.480 -0.006 0.000 0.261 69 M C 2.041 178.331 176.300 -0.016 0.000 1.070 69 M CA 1.649 56.941 55.300 -0.013 0.000 1.125 69 M CB -0.151 32.443 32.600 -0.010 0.000 1.339 69 M HN -0.115 nan 8.290 nan 0.000 0.409 70 K N -0.162 120.230 120.400 -0.014 0.000 2.152 70 K HA -0.115 4.201 4.320 -0.006 0.000 0.206 70 K C 1.897 178.487 176.600 -0.016 0.000 1.048 70 K CA 1.230 57.507 56.287 -0.016 0.000 0.933 70 K CB -0.675 31.815 32.500 -0.016 0.000 0.721 70 K HN 0.263 nan 8.250 nan 0.000 0.447 71 V N 1.917 121.823 119.914 -0.014 0.000 2.229 71 V HA -0.214 3.902 4.120 -0.006 0.000 0.243 71 V C 2.380 178.465 176.094 -0.015 0.000 1.042 71 V CA 1.485 63.777 62.300 -0.014 0.000 1.000 71 V CB -0.376 31.440 31.823 -0.012 0.000 0.637 71 V HN 0.181 nan 8.190 nan 0.000 0.446 72 I N 0.344 120.904 120.570 -0.017 0.000 2.300 72 I HA -0.219 3.947 4.170 -0.006 0.000 0.252 72 I C 0.905 177.008 176.117 -0.022 0.000 1.119 72 I CA 1.881 63.169 61.300 -0.020 0.000 1.384 72 I CB -0.033 37.954 38.000 -0.023 0.000 1.062 72 I HN 0.444 nan 8.210 nan 0.000 0.426 73 D N -0.083 120.303 120.400 -0.022 0.000 2.668 73 D HA -0.023 4.613 4.640 -0.006 0.000 0.247 73 D C 1.040 177.327 176.300 -0.022 0.000 1.268 73 D CA -0.249 53.737 54.000 -0.023 0.000 0.842 73 D CB 0.356 41.138 40.800 -0.030 0.000 1.399 73 D HN 0.307 nan 8.370 nan 0.000 0.530 74 E N 1.810 121.998 120.200 -0.019 0.000 2.301 74 E HA -0.317 4.029 4.350 -0.006 0.000 0.202 74 E C 0.230 176.817 176.600 -0.022 0.000 1.017 74 E CA 1.053 57.441 56.400 -0.019 0.000 0.831 74 E CB 0.015 29.705 29.700 -0.017 0.000 0.742 74 E HN 0.238 nan 8.360 nan 0.000 0.491 75 N N 0.506 119.194 118.700 -0.021 0.000 2.463 75 N HA 0.095 4.831 4.740 -0.006 0.000 0.181 75 N C 0.577 176.071 175.510 -0.026 0.000 1.078 75 N CA 0.071 53.107 53.050 -0.022 0.000 0.902 75 N CB -0.043 38.434 38.487 -0.018 0.000 0.970 75 N HN 0.281 nan 8.380 nan 0.000 0.451 76 I N 1.448 122.003 120.570 -0.026 0.000 2.710 76 I HA -0.077 4.089 4.170 -0.006 0.000 0.286 76 I C 0.371 176.470 176.117 -0.030 0.000 1.181 76 I CA 0.061 61.345 61.300 -0.026 0.000 1.430 76 I CB 0.543 38.529 38.000 -0.025 0.000 1.367 76 I HN -0.049 nan 8.210 nan 0.000 0.577 77 R N 4.762 125.243 120.500 -0.032 0.000 2.643 77 R HA 0.796 5.132 4.340 -0.006 0.000 0.272 77 R C -1.473 174.817 176.300 -0.017 0.000 0.995 77 R CA -0.712 55.364 56.100 -0.039 0.000 1.032 77 R CB 1.905 32.171 30.300 -0.057 0.000 1.126 77 R HN 0.398 nan 8.270 nan 0.000 0.505 78 V N 2.807 122.717 119.914 -0.006 0.000 2.817 78 V HA 0.385 4.502 4.120 -0.006 0.000 0.303 78 V C -0.872 175.255 176.094 0.055 0.000 1.151 78 V CA -0.656 61.657 62.300 0.022 0.000 0.929 78 V CB 2.071 33.903 31.823 0.015 0.000 1.030 78 V HN 0.597 nan 8.190 nan 0.000 0.427 79 I N 5.287 125.912 120.570 0.093 0.000 2.433 79 I HA 0.573 4.739 4.170 -0.006 0.000 0.292 79 I C -0.182 176.016 176.117 0.134 0.000 1.001 79 I CA -0.669 60.724 61.300 0.155 0.000 1.119 79 I CB 1.905 40.052 38.000 0.245 0.000 1.289 79 I HN 0.665 nan 8.210 nan 0.000 0.438 80 I N 3.448 124.103 120.570 0.142 0.000 2.488 80 I HA 0.563 4.729 4.170 -0.006 0.000 0.299 80 I C -0.649 175.574 176.117 0.175 0.000 0.984 80 I CA -0.525 60.855 61.300 0.134 0.000 1.250 80 I CB 1.331 39.396 38.000 0.107 0.000 1.389 80 I HN 0.454 nan 8.210 nan 0.000 0.488 81 M N 5.689 125.381 119.600 0.153 0.000 2.167 81 M HA 0.400 4.877 4.480 -0.006 0.000 0.333 81 M C -0.274 176.151 176.300 0.208 0.000 1.030 81 M CA -0.480 54.930 55.300 0.183 0.000 0.963 81 M CB 1.944 34.627 32.600 0.139 0.000 1.589 81 M HN 0.842 nan 8.290 nan 0.000 0.431 82 T N 0.076 114.787 114.554 0.262 0.000 2.932 82 T HA 0.831 5.177 4.350 -0.006 0.000 0.289 82 T C -0.228 174.624 174.700 0.254 0.000 1.039 82 T CA -0.972 61.267 62.100 0.232 0.000 1.024 82 T CB 1.849 70.867 68.868 0.250 0.000 1.090 82 T HN 0.707 nan 8.240 nan 0.000 0.496 83 A N 1.829 124.769 122.820 0.199 0.000 2.328 83 A HA 0.459 4.775 4.320 -0.006 0.000 0.284 83 A C 0.225 177.967 177.584 0.263 0.000 1.160 83 A CA -0.617 51.545 52.037 0.208 0.000 0.818 83 A CB -0.681 18.405 19.000 0.145 0.000 1.087 83 A HN 0.963 nan 8.150 nan 0.000 0.504 84 Y N 1.697 122.062 120.300 0.108 0.000 2.859 84 Y HA -0.170 4.377 4.550 -0.004 0.000 0.230 84 Y C 1.547 177.507 175.900 0.099 0.000 0.995 84 Y CA 1.193 59.353 58.100 0.101 0.000 0.991 84 Y CB -1.473 37.029 38.460 0.069 0.000 1.005 84 Y HN 1.395 nan 8.280 nan 0.000 0.556 85 G N 2.080 110.932 108.800 0.086 0.000 2.946 85 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.333 85 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.333 85 G C -0.185 174.685 174.900 -0.049 0.000 0.155 85 G CA 0.256 45.381 45.100 0.042 0.000 1.247 85 G HN 0.572 nan 8.290 nan 0.000 0.506 86 E N 2.288 122.446 120.200 -0.070 0.000 2.158 86 E HA 0.270 4.617 4.350 -0.006 0.000 0.271 86 E C 1.606 178.145 176.600 -0.103 0.000 0.911 86 E CA -0.807 55.550 56.400 -0.071 0.000 0.767 86 E CB 1.533 31.210 29.700 -0.038 0.000 1.120 86 E HN 0.460 nan 8.360 nan 0.000 0.405 87 L N 5.166 126.338 121.223 -0.085 0.000 2.026 87 L HA -0.350 3.986 4.340 -0.006 0.000 0.231 87 L C 1.590 178.412 176.870 -0.080 0.000 1.095 87 L CA 2.307 57.097 54.840 -0.083 0.000 0.810 87 L CB -0.080 41.945 42.059 -0.056 0.000 0.909 87 L HN 0.660 nan 8.230 nan 0.000 0.444 88 D N -0.905 119.460 120.400 -0.059 0.000 2.078 88 D HA -0.260 4.376 4.640 -0.006 0.000 0.193 88 D C 2.212 178.479 176.300 -0.055 0.000 0.990 88 D CA 1.861 55.831 54.000 -0.049 0.000 0.827 88 D CB -0.265 40.515 40.800 -0.033 0.000 0.975 88 D HN 0.443 nan 8.370 nan 0.000 0.451 89 M N 0.620 120.187 119.600 -0.055 0.000 2.089 89 M HA -0.203 4.273 4.480 -0.006 0.000 0.257 89 M C 2.377 178.632 176.300 -0.075 0.000 1.071 89 M CA 1.361 56.630 55.300 -0.051 0.000 1.096 89 M CB -0.162 32.412 32.600 -0.042 0.000 1.330 89 M HN 0.012 nan 8.290 nan 0.000 0.403 90 I N -0.678 119.816 120.570 -0.126 0.000 2.286 90 I HA -0.304 3.862 4.170 -0.006 0.000 0.248 90 I C 2.396 178.445 176.117 -0.113 0.000 1.115 90 I CA 1.280 62.471 61.300 -0.182 0.000 1.392 90 I CB -0.390 37.424 38.000 -0.311 0.000 1.065 90 I HN 0.381 nan 8.210 nan 0.000 0.418 91 Q N 1.005 120.752 119.800 -0.088 0.000 2.187 91 Q HA -0.144 4.192 4.340 -0.006 0.000 0.199 91 Q C 1.881 177.854 176.000 -0.044 0.000 0.957 91 Q CA 1.430 57.197 55.803 -0.060 0.000 0.857 91 Q CB 0.039 28.747 28.738 -0.051 0.000 0.929 91 Q HN 0.480 nan 8.270 nan 0.000 0.453 92 E N -0.534 119.642 120.200 -0.041 0.000 2.047 92 E HA -0.147 4.200 4.350 -0.006 0.000 0.191 92 E C 1.924 178.508 176.600 -0.026 0.000 0.987 92 E CA 1.271 57.653 56.400 -0.030 0.000 0.799 92 E CB -0.212 29.473 29.700 -0.024 0.000 0.752 92 E HN 0.446 nan 8.360 nan 0.000 0.449 93 S N 1.192 116.875 115.700 -0.029 0.000 2.383 93 S HA -0.244 4.222 4.470 -0.006 0.000 0.229 93 S C 2.276 176.864 174.600 -0.020 0.000 1.030 93 S CA 1.844 60.032 58.200 -0.020 0.000 1.002 93 S CB -0.510 62.680 63.200 -0.017 0.000 0.829 93 S HN 0.270 nan 8.310 nan 0.000 0.467 94 K N 1.380 121.762 120.400 -0.029 0.000 2.025 94 K HA -0.037 4.279 4.320 -0.006 0.000 0.207 94 K C 1.902 178.486 176.600 -0.027 0.000 1.049 94 K CA 1.666 57.936 56.287 -0.028 0.000 0.933 94 K CB -1.393 31.087 32.500 -0.033 0.000 0.714 94 K HN 0.854 nan 8.250 nan 0.000 0.438 95 E N 0.642 120.826 120.200 -0.026 0.000 2.204 95 E HA 0.012 4.358 4.350 -0.006 0.000 0.194 95 E C 1.726 178.313 176.600 -0.022 0.000 0.989 95 E CA 1.015 57.401 56.400 -0.023 0.000 0.824 95 E CB -0.177 29.510 29.700 -0.022 0.000 0.756 95 E HN 0.545 nan 8.360 nan 0.000 0.477 96 L N -0.302 120.909 121.223 -0.020 0.000 2.627 96 L HA 0.252 4.588 4.340 -0.006 0.000 0.233 96 L C 1.271 178.129 176.870 -0.020 0.000 1.144 96 L CA 0.309 55.138 54.840 -0.018 0.000 0.892 96 L CB -0.254 41.797 42.059 -0.014 0.000 1.039 96 L HN 0.292 nan 8.230 nan 0.000 0.442 97 G N 0.115 108.900 108.800 -0.024 0.000 2.141 97 G HA2 -0.243 3.713 3.960 -0.006 0.000 0.231 97 G HA3 -0.243 3.713 3.960 -0.006 0.000 0.231 97 G C 0.410 175.291 174.900 -0.032 0.000 0.984 97 G CA -0.127 44.954 45.100 -0.032 0.000 0.660 97 G HN 0.529 nan 8.290 nan 0.000 0.525 98 A N 0.112 122.920 122.820 -0.019 0.000 2.520 98 A HA 0.614 4.930 4.320 -0.006 0.000 0.245 98 A C 1.674 179.248 177.584 -0.016 0.000 1.072 98 A CA 0.638 52.672 52.037 -0.006 0.000 0.761 98 A CB 0.148 19.157 19.000 0.014 0.000 1.004 98 A HN 0.817 nan 8.150 nan 0.000 0.499 99 L N 1.597 122.805 121.223 -0.026 0.000 2.042 99 L HA -0.051 4.285 4.340 -0.006 0.000 0.210 99 L C 1.525 178.394 176.870 -0.000 0.000 1.076 99 L CA 1.973 56.769 54.840 -0.073 0.000 0.749 99 L CB -0.406 41.543 42.059 -0.183 0.000 0.893 99 L HN 0.890 nan 8.230 nan 0.000 0.432 100 T N -2.815 111.777 114.554 0.062 0.000 2.654 100 T HA 0.347 4.693 4.350 -0.006 0.000 0.303 100 T C -1.925 172.795 174.700 0.032 0.000 1.656 100 T CA -0.684 61.425 62.100 0.016 0.000 0.971 100 T CB 1.148 69.967 68.868 -0.081 0.000 1.811 100 T HN 0.471 nan 8.240 nan 0.000 0.483 101 H N -0.259 118.668 119.070 -0.237 0.000 2.806 101 H HA 0.787 5.340 4.556 -0.005 0.000 0.367 101 H C -1.909 173.201 175.328 -0.364 0.000 1.136 101 H CA -0.819 55.133 56.048 -0.161 0.000 1.178 101 H CB 1.031 30.745 29.762 -0.081 0.000 1.718 101 H HN 0.386 nan 8.280 nan 0.000 0.540 102 F N 1.696 121.567 119.950 -0.131 0.000 2.520 102 F HA 0.692 5.217 4.527 -0.004 0.000 0.322 102 F C -0.018 175.807 175.800 0.041 0.000 1.103 102 F CA -0.560 57.337 58.000 -0.172 0.000 0.926 102 F CB 2.367 41.232 39.000 -0.224 0.000 1.154 102 F HN 0.899 nan 8.300 nan 0.000 0.453 103 A N 3.589 126.596 122.820 0.313 0.000 2.301 103 A HA 0.614 4.930 4.320 -0.006 0.000 0.312 103 A C -0.541 177.380 177.584 0.562 0.000 1.182 103 A CA -0.812 51.480 52.037 0.425 0.000 0.826 103 A CB 0.562 19.811 19.000 0.415 0.000 1.134 103 A HN 0.738 nan 8.150 nan 0.000 0.501 104 K N 3.074 123.762 120.400 0.480 0.000 2.234 104 K HA 0.391 4.707 4.320 -0.006 0.000 0.282 104 K C -2.512 174.133 176.600 0.074 0.000 1.039 104 K CA -1.526 54.925 56.287 0.273 0.000 0.928 104 K CB 0.935 33.565 32.500 0.218 0.000 1.039 104 K HN 0.507 nan 8.250 nan 0.000 0.470 105 P HA 0.109 nan 4.420 nan 0.000 0.275 105 P C -0.995 176.230 177.300 -0.125 0.000 1.228 105 P CA -0.184 62.742 63.100 -0.289 0.000 0.786 105 P CB 0.349 31.888 31.700 -0.268 0.000 0.927 106 F N -1.124 118.842 119.950 0.025 0.000 2.618 106 F HA 0.572 5.095 4.527 -0.007 0.000 0.332 106 F C -0.175 175.616 175.800 -0.015 0.000 1.061 106 F CA -1.845 56.180 58.000 0.042 0.000 0.974 106 F CB 0.454 39.485 39.000 0.052 0.000 1.310 106 F HN 0.119 nan 8.300 nan 0.000 0.491 107 D N 1.342 121.896 120.400 0.256 0.000 2.347 107 D HA 0.253 4.889 4.640 -0.006 0.000 0.235 107 D C 1.150 177.517 176.300 0.111 0.000 1.149 107 D CA -0.306 53.769 54.000 0.125 0.000 0.850 107 D CB 0.579 41.431 40.800 0.087 0.000 1.061 107 D HN 0.457 nan 8.370 nan 0.000 0.487 108 I N 3.661 124.288 120.570 0.095 0.000 2.181 108 I HA -0.300 3.866 4.170 -0.006 0.000 0.247 108 I C 1.542 177.644 176.117 -0.025 0.000 1.081 108 I CA 1.316 62.636 61.300 0.033 0.000 1.340 108 I CB -0.778 37.213 38.000 -0.015 0.000 1.036 108 I HN 0.625 nan 8.210 nan 0.000 0.417 109 D N 0.687 121.081 120.400 -0.009 0.000 2.078 109 D HA -0.223 4.413 4.640 -0.006 0.000 0.193 109 D C 1.849 178.135 176.300 -0.023 0.000 0.990 109 D CA 1.620 55.615 54.000 -0.008 0.000 0.827 109 D CB -0.463 40.339 40.800 0.003 0.000 0.975 109 D HN 0.577 nan 8.370 nan 0.000 0.451 110 E N 1.312 121.501 120.200 -0.018 0.000 2.153 110 E HA -0.128 4.218 4.350 -0.006 0.000 0.194 110 E C 2.324 178.820 176.600 -0.174 0.000 0.988 110 E CA 0.684 57.070 56.400 -0.024 0.000 0.811 110 E CB -0.454 29.290 29.700 0.073 0.000 0.746 110 E HN 0.291 nan 8.360 nan 0.000 0.466 111 I N 0.812 121.192 120.570 -0.317 0.000 2.179 111 I HA -0.220 3.946 4.170 -0.006 0.000 0.242 111 I C 2.830 178.800 176.117 -0.245 0.000 1.088 111 I CA 1.402 62.345 61.300 -0.595 0.000 1.357 111 I CB -0.417 37.250 38.000 -0.555 0.000 1.051 111 I HN 0.188 nan 8.210 nan 0.000 0.409 112 R N 0.734 121.213 120.500 -0.035 0.000 2.148 112 R HA -0.170 4.166 4.340 -0.006 0.000 0.227 112 R C 1.734 178.045 176.300 0.019 0.000 1.103 112 R CA 1.403 57.594 56.100 0.151 0.000 0.983 112 R CB -0.016 30.357 30.300 0.122 0.000 0.874 112 R HN 0.317 nan 8.270 nan 0.000 0.451 113 D N 0.107 120.477 120.400 -0.050 0.000 2.123 113 D HA -0.055 4.582 4.640 -0.006 0.000 0.200 113 D C 1.678 177.887 176.300 -0.152 0.000 0.976 113 D CA 1.320 55.286 54.000 -0.057 0.000 0.831 113 D CB -0.098 40.687 40.800 -0.025 0.000 0.974 113 D HN 0.309 nan 8.370 nan 0.000 0.469 114 A N 0.639 123.306 122.820 -0.255 0.000 1.858 114 A HA -0.133 4.184 4.320 -0.006 0.000 0.216 114 A C 2.500 179.534 177.584 -0.915 0.000 1.190 114 A CA 1.204 52.907 52.037 -0.558 0.000 0.617 114 A CB -0.859 17.892 19.000 -0.416 0.000 0.827 114 A HN 0.132 nan 8.150 nan 0.000 0.443 115 V N 0.366 119.924 119.914 -0.593 0.000 2.469 115 V HA -0.246 3.871 4.120 -0.006 0.000 0.251 115 V C 3.137 179.075 176.094 -0.259 0.000 1.064 115 V CA 2.589 64.594 62.300 -0.490 0.000 1.066 115 V CB -1.117 30.355 31.823 -0.585 0.000 0.667 115 V HN 0.760 nan 8.190 nan 0.000 0.461 116 K N 0.045 120.370 120.400 -0.125 0.000 2.288 116 K HA -0.030 4.286 4.320 -0.006 0.000 0.201 116 K C 2.143 178.774 176.600 0.052 0.000 1.048 116 K CA 1.545 57.854 56.287 0.037 0.000 0.956 116 K CB -0.774 31.769 32.500 0.072 0.000 0.746 116 K HN 0.629 nan 8.250 nan 0.000 0.461 117 K N -0.599 119.813 120.400 0.020 0.000 2.356 117 K HA 0.211 4.527 4.320 -0.006 0.000 0.195 117 K C 1.972 178.763 176.600 0.318 0.000 1.037 117 K CA 0.689 57.059 56.287 0.138 0.000 1.014 117 K CB -0.381 32.196 32.500 0.128 0.000 0.815 117 K HN 0.508 nan 8.250 nan 0.000 0.507 118 Y N 0.020 120.310 120.300 -0.017 0.000 2.201 118 Y HA 0.312 4.858 4.550 -0.006 0.000 0.292 118 Y C 1.570 177.443 175.900 -0.044 0.000 1.119 118 Y CA 0.227 58.304 58.100 -0.038 0.000 1.127 118 Y CB 0.185 38.601 38.460 -0.073 0.000 1.019 118 Y HN 0.023 nan 8.280 nan 0.000 0.514 119 L N 1.492 122.788 121.223 0.122 0.000 3.154 119 L HA 0.277 4.613 4.340 -0.006 0.000 0.266 119 L C -2.377 174.594 176.870 0.168 0.000 1.300 119 L CA -1.567 53.315 54.840 0.070 0.000 1.028 119 L CB -0.013 41.972 42.059 -0.122 0.000 1.412 119 L HN -0.121 nan 8.230 nan 0.000 0.564 120 P HA -0.193 nan 4.420 nan 0.000 0.260 120 P C 0.061 177.446 177.300 0.142 0.000 1.147 120 P CA 0.367 63.547 63.100 0.134 0.000 0.758 120 P CB 0.261 32.013 31.700 0.087 0.000 0.744 121 L N 2.627 123.921 121.223 0.119 0.000 2.578 121 L HA 0.226 4.562 4.340 -0.006 0.000 0.279 121 L C 0.744 177.622 176.870 0.013 0.000 1.227 121 L CA 1.491 56.340 54.840 0.016 0.000 0.900 121 L CB -1.272 40.670 42.059 -0.196 0.000 1.144 121 L HN 0.734 nan 8.230 nan 0.000 0.496 122 K N 0.000 120.411 120.400 0.018 0.000 2.780 122 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 122 K CA 0.000 56.296 56.287 0.015 0.000 0.838 122 K CB 0.000 32.513 32.500 0.021 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543