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 3iic_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVDFINPFLD SLLNVLKTXA NXELKPGKPN LKKDNLAKGD VSGLIGXVGP DATA SEQUENCE QTKGSLSITF EETLILEIXN KXLGEKPESI DEEVTDLVGE LTNXVTGGAK DATA SEQUENCE NLLSDKGYEF DXATPIVVSG KNHTIAHKSD GQKIIXPFSS IYGTAYIEIC DATA SEQUENCE FEG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.563 175.510 0.089 0.000 1.280 2 N CA 0.000 53.092 53.050 0.070 0.000 0.885 2 N CB 0.000 38.545 38.487 0.096 0.000 1.341 3 V N 0.847 120.803 119.914 0.070 0.000 2.626 3 V HA -0.150 3.970 4.120 -0.000 0.000 0.252 3 V C 1.257 177.382 176.094 0.053 0.000 1.067 3 V CA 1.500 63.836 62.300 0.060 0.000 1.081 3 V CB -0.141 31.709 31.823 0.045 0.000 0.686 3 V HN 0.595 nan 8.190 nan 0.000 0.468 4 D N -0.661 119.777 120.400 0.062 0.000 2.219 4 D HA -0.138 4.502 4.640 -0.000 0.000 0.205 4 D C 1.864 178.133 176.300 -0.052 0.000 0.970 4 D CA 1.144 55.171 54.000 0.045 0.000 0.851 4 D CB -0.046 40.834 40.800 0.132 0.000 0.943 4 D HN 0.511 nan 8.370 nan 0.000 0.488 5 F N 1.068 120.863 119.950 -0.259 0.000 2.179 5 F HA 0.044 4.571 4.527 -0.000 0.000 0.292 5 F C 2.225 177.980 175.800 -0.076 0.000 1.089 5 F CA 0.653 58.410 58.000 -0.405 0.000 1.295 5 F CB 0.042 38.710 39.000 -0.553 0.000 1.041 5 F HN -0.216 nan 8.300 nan 0.000 0.487 6 I N 0.329 120.969 120.570 0.118 0.000 2.202 6 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 6 I C 1.966 178.151 176.117 0.114 0.000 1.091 6 I CA 1.086 62.483 61.300 0.160 0.000 1.368 6 I CB -0.703 37.375 38.000 0.130 0.000 1.058 6 I HN 0.146 nan 8.210 nan 0.000 0.410 7 N N 0.937 119.660 118.700 0.038 0.000 2.060 7 N HA -0.179 4.561 4.740 -0.000 0.000 0.195 7 N C -0.766 174.725 175.510 -0.030 0.000 1.028 7 N CA 1.694 54.756 53.050 0.020 0.000 0.861 7 N CB -1.814 36.678 38.487 0.010 0.000 1.029 7 N HN 0.239 nan 8.380 nan 0.000 0.428 8 P HA -0.093 nan 4.420 nan 0.000 0.216 8 P C 1.192 178.322 177.300 -0.283 0.000 1.150 8 P CA 1.024 63.965 63.100 -0.265 0.000 0.843 8 P CB -0.123 31.309 31.700 -0.448 0.000 0.787 9 F N -1.279 118.592 119.950 -0.133 0.000 2.146 9 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 9 F C 2.310 178.080 175.800 -0.050 0.000 1.096 9 F CA 1.116 59.064 58.000 -0.087 0.000 1.275 9 F CB -1.303 37.639 39.000 -0.098 0.000 1.008 9 F HN -0.193 nan 8.300 nan 0.000 0.480 10 L N -0.432 120.890 121.223 0.166 0.000 2.027 10 L HA -0.199 4.141 4.340 -0.000 0.000 0.206 10 L C 2.087 178.982 176.870 0.041 0.000 1.074 10 L CA 1.249 56.174 54.840 0.141 0.000 0.745 10 L CB -0.786 41.410 42.059 0.230 0.000 0.898 10 L HN 0.065 nan 8.230 nan 0.000 0.433 11 D N -0.054 120.360 120.400 0.024 0.000 2.123 11 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 11 D C 2.395 178.672 176.300 -0.038 0.000 0.992 11 D CA 1.390 55.385 54.000 -0.008 0.000 0.833 11 D CB -0.066 40.720 40.800 -0.023 0.000 0.954 11 D HN 0.168 nan 8.370 nan 0.000 0.455 12 S N 0.527 116.198 115.700 -0.048 0.000 2.368 12 S HA -0.112 4.358 4.470 -0.000 0.000 0.224 12 S C 1.864 176.437 174.600 -0.045 0.000 1.029 12 S CA 0.243 58.416 58.200 -0.046 0.000 0.988 12 S CB -0.241 62.931 63.200 -0.047 0.000 0.838 12 S HN 0.153 nan 8.310 nan 0.000 0.462 13 L N 2.177 123.358 121.223 -0.070 0.000 1.990 13 L HA -0.077 4.263 4.340 -0.000 0.000 0.213 13 L C 1.990 178.760 176.870 -0.166 0.000 1.072 13 L CA 1.747 56.502 54.840 -0.142 0.000 0.755 13 L CB -0.716 41.164 42.059 -0.298 0.000 0.889 13 L HN 0.291 nan 8.230 nan 0.000 0.432 14 L N -0.688 120.430 121.223 -0.175 0.000 2.056 14 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 14 L C 2.379 179.219 176.870 -0.050 0.000 1.078 14 L CA 1.574 56.348 54.840 -0.110 0.000 0.749 14 L CB -0.871 41.156 42.059 -0.054 0.000 0.901 14 L HN 0.444 nan 8.230 nan 0.000 0.433 15 N N 0.252 118.928 118.700 -0.040 0.000 2.084 15 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 15 N C 1.706 177.204 175.510 -0.021 0.000 1.030 15 N CA 1.456 54.490 53.050 -0.025 0.000 0.849 15 N CB -0.143 38.328 38.487 -0.027 0.000 1.012 15 N HN 0.009 nan 8.380 nan 0.000 0.423 16 V N 0.748 120.649 119.914 -0.022 0.000 2.307 16 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 16 V C 2.342 178.432 176.094 -0.006 0.000 1.045 16 V CA 1.349 63.644 62.300 -0.009 0.000 1.024 16 V CB -0.586 31.239 31.823 0.004 0.000 0.651 16 V HN 0.339 nan 8.190 nan 0.000 0.449 17 L N -0.182 121.036 121.223 -0.008 0.000 2.083 17 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 17 L C 2.565 179.433 176.870 -0.003 0.000 1.083 17 L CA 1.658 56.499 54.840 0.002 0.000 0.752 17 L CB -0.533 41.530 42.059 0.008 0.000 0.899 17 L HN 0.286 nan 8.230 nan 0.000 0.433 18 K N -0.111 120.286 120.400 -0.006 0.000 2.025 18 K HA -0.039 4.281 4.320 -0.000 0.000 0.207 18 K C 1.018 177.614 176.600 -0.006 0.000 1.049 18 K CA 0.910 57.196 56.287 -0.002 0.000 0.933 18 K CB -0.387 32.113 32.500 -0.001 0.000 0.714 18 K HN 0.125 nan 8.250 nan 0.000 0.438 25 L N 2.067 123.358 121.223 0.112 0.000 2.334 25 L HA 0.542 4.882 4.340 -0.000 0.000 0.272 25 L C 0.004 177.000 176.870 0.209 0.000 1.020 25 L CA -0.896 54.043 54.840 0.164 0.000 0.812 25 L CB 1.429 43.605 42.059 0.195 0.000 1.264 25 L HN 0.299 nan 8.230 nan 0.000 0.439 26 K N 3.938 124.427 120.400 0.149 0.000 2.234 26 K HA 0.382 4.702 4.320 -0.000 0.000 0.277 26 K C -2.425 174.163 176.600 -0.019 0.000 1.038 26 K CA -1.646 54.687 56.287 0.076 0.000 0.888 26 K CB 1.278 33.788 32.500 0.016 0.000 1.091 26 K HN 0.193 nan 8.250 nan 0.000 0.467 27 P HA 0.115 nan 4.420 nan 0.000 0.271 27 P C -0.402 176.689 177.300 -0.350 0.000 1.216 27 P CA -0.219 62.546 63.100 -0.560 0.000 0.776 27 P CB 1.409 32.847 31.700 -0.437 0.000 0.881 28 G N 2.347 110.907 108.800 -0.400 0.000 2.938 28 G HA2 0.424 4.384 3.960 -0.000 0.000 0.258 28 G HA3 0.424 4.384 3.960 -0.000 0.000 0.258 28 G C -0.687 174.099 174.900 -0.190 0.000 1.356 28 G CA -0.643 44.324 45.100 -0.222 0.000 1.052 28 G HN 0.244 nan 8.290 nan 0.000 0.550 29 K N 1.769 122.100 120.400 -0.114 0.000 2.322 29 K HA 0.314 4.634 4.320 -0.000 0.000 0.283 29 K C -2.113 174.445 176.600 -0.071 0.000 1.042 29 K CA -1.501 54.737 56.287 -0.081 0.000 0.958 29 K CB 1.273 33.742 32.500 -0.051 0.000 0.984 29 K HN 0.289 nan 8.250 nan 0.000 0.473 30 P HA 0.175 nan 4.420 nan 0.000 0.279 30 P C -0.598 176.685 177.300 -0.027 0.000 1.252 30 P CA -0.596 62.477 63.100 -0.045 0.000 0.811 30 P CB 0.784 32.459 31.700 -0.043 0.000 1.035 31 N N 1.658 120.345 118.700 -0.021 0.000 2.419 31 N HA 0.192 4.932 4.740 -0.000 0.000 0.277 31 N C 0.282 175.775 175.510 -0.028 0.000 1.006 31 N CA -0.333 52.702 53.050 -0.025 0.000 0.923 31 N CB 0.626 39.095 38.487 -0.029 0.000 1.140 31 N HN 0.316 nan 8.380 nan 0.000 0.488 32 L N 2.609 123.818 121.223 -0.025 0.000 2.693 32 L HA 0.260 4.600 4.340 -0.000 0.000 0.235 32 L C 1.392 178.248 176.870 -0.024 0.000 1.127 32 L CA 0.034 54.861 54.840 -0.023 0.000 0.914 32 L CB 0.207 42.257 42.059 -0.015 0.000 1.193 32 L HN 0.314 nan 8.230 nan 0.000 0.502 33 K N 0.110 120.495 120.400 -0.025 0.000 2.462 33 K HA 0.266 4.586 4.320 -0.000 0.000 0.201 33 K C 0.158 176.742 176.600 -0.026 0.000 1.268 33 K CA 0.213 56.487 56.287 -0.023 0.000 0.933 33 K CB 1.064 33.553 32.500 -0.018 0.000 1.162 33 K HN -0.095 nan 8.250 nan 0.000 0.527 34 K N 2.072 122.452 120.400 -0.032 0.000 2.535 34 K HA 0.161 4.481 4.320 -0.000 0.000 0.251 34 K C -1.658 174.915 176.600 -0.046 0.000 0.942 34 K CA -0.385 55.882 56.287 -0.033 0.000 0.798 34 K CB 1.430 33.912 32.500 -0.029 0.000 1.267 34 K HN -0.014 nan 8.250 nan 0.000 0.434 35 D N 1.444 121.818 120.400 -0.043 0.000 2.666 35 D HA 0.370 5.009 4.640 -0.000 0.000 0.252 35 D C -0.327 175.948 176.300 -0.042 0.000 1.143 35 D CA -0.401 53.567 54.000 -0.053 0.000 1.096 35 D CB 0.327 41.099 40.800 -0.048 0.000 1.260 35 D HN 0.534 nan 8.370 nan 0.000 0.633 36 N N -2.128 116.549 118.700 -0.039 0.000 2.776 36 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 36 N C -0.268 175.206 175.510 -0.061 0.000 1.112 36 N CA 0.969 53.999 53.050 -0.033 0.000 0.733 36 N CB -1.290 37.190 38.487 -0.011 0.000 1.097 36 N HN 0.521 nan 8.380 nan 0.000 0.558 37 L N -1.917 119.244 121.223 -0.102 0.000 2.515 37 L HA 0.484 4.824 4.340 -0.000 0.000 0.202 37 L C 1.117 177.870 176.870 -0.195 0.000 1.056 37 L CA 0.417 55.186 54.840 -0.119 0.000 0.847 37 L CB -0.370 41.627 42.059 -0.103 0.000 1.131 37 L HN 0.251 nan 8.230 nan 0.000 0.484 38 A N 1.469 124.086 122.820 -0.338 0.000 2.440 38 A HA 0.283 4.603 4.320 -0.000 0.000 0.251 38 A C -0.230 177.101 177.584 -0.421 0.000 1.089 38 A CA 0.169 51.827 52.037 -0.632 0.000 0.779 38 A CB 0.031 18.177 19.000 -1.425 0.000 1.022 38 A HN 0.165 nan 8.150 nan 0.000 0.492 39 K N 1.102 121.323 120.400 -0.297 0.000 2.164 39 K HA 0.653 4.972 4.320 -0.000 0.000 0.258 39 K C 0.215 176.744 176.600 -0.119 0.000 0.951 39 K CA -0.101 56.079 56.287 -0.178 0.000 0.844 39 K CB 2.151 34.596 32.500 -0.090 0.000 1.099 39 K HN 0.897 nan 8.250 nan 0.000 0.435 40 G N 0.443 109.092 108.800 -0.251 0.000 2.682 40 G HA2 0.178 4.138 3.960 -0.000 0.000 0.290 40 G HA3 0.178 4.138 3.960 -0.000 0.000 0.290 40 G C -0.786 173.915 174.900 -0.331 0.000 1.425 40 G CA -0.500 44.489 45.100 -0.184 0.000 0.807 40 G HN 0.530 nan 8.290 nan 0.000 0.482 41 D N -1.330 119.043 120.400 -0.044 0.000 2.423 41 D HA 0.176 4.816 4.640 -0.000 0.000 0.212 41 D C 0.235 176.709 176.300 0.291 0.000 1.060 41 D CA 0.553 54.615 54.000 0.105 0.000 0.872 41 D CB 2.044 42.905 40.800 0.101 0.000 1.012 41 D HN 0.246 nan 8.370 nan 0.000 0.503 42 V N 0.412 120.523 119.914 0.329 0.000 2.777 42 V HA 0.478 4.598 4.120 -0.000 0.000 0.306 42 V C -1.626 174.710 176.094 0.404 0.000 1.112 42 V CA -0.288 62.223 62.300 0.351 0.000 0.917 42 V CB 2.151 34.096 31.823 0.202 0.000 1.018 42 V HN -0.077 nan 8.190 nan 0.000 0.426 43 S N 3.925 119.837 115.700 0.354 0.000 2.536 43 S HA 0.818 5.288 4.470 -0.000 0.000 0.287 43 S C -0.091 174.627 174.600 0.197 0.000 1.101 43 S CA -0.197 58.187 58.200 0.307 0.000 0.950 43 S CB 1.919 65.333 63.200 0.358 0.000 1.056 43 S HN 1.289 nan 8.310 nan 0.000 0.481 44 G N 1.380 110.298 108.800 0.196 0.000 2.343 44 G HA2 0.651 4.611 3.960 -0.000 0.000 0.319 44 G HA3 0.651 4.611 3.960 -0.000 0.000 0.319 44 G C -1.351 173.613 174.900 0.107 0.000 1.126 44 G CA -0.417 44.767 45.100 0.139 0.000 0.889 44 G HN 0.455 nan 8.290 nan 0.000 0.457 45 L N 2.011 123.275 121.223 0.067 0.000 2.410 45 L HA 0.652 4.992 4.340 -0.000 0.000 0.270 45 L C -0.326 176.561 176.870 0.029 0.000 0.983 45 L CA -0.597 54.264 54.840 0.035 0.000 0.822 45 L CB 2.347 44.397 42.059 -0.014 0.000 1.285 45 L HN 0.513 nan 8.230 nan 0.000 0.409 46 I N 0.748 121.338 120.570 0.033 0.000 2.644 46 I HA 0.698 4.868 4.170 -0.000 0.000 0.291 46 I C 0.001 176.138 176.117 0.033 0.000 1.180 46 I CA -0.225 61.103 61.300 0.048 0.000 1.040 46 I CB 1.941 39.998 38.000 0.095 0.000 1.255 46 I HN 0.669 nan 8.210 nan 0.000 0.422 50 G N 3.555 112.539 108.800 0.307 0.000 3.013 50 G HA2 0.846 4.806 3.960 -0.000 0.000 0.278 50 G HA3 0.846 4.806 3.960 -0.000 0.000 0.278 50 G C -3.169 171.856 174.900 0.208 0.000 1.353 50 G CA -1.926 43.377 45.100 0.338 0.000 1.043 50 G HN 0.498 nan 8.290 nan 0.000 0.523 51 P HA 0.396 nan 4.420 nan 0.000 0.265 51 P C 0.331 177.696 177.300 0.108 0.000 1.222 51 P CA 1.367 64.537 63.100 0.116 0.000 0.767 51 P CB 0.664 32.421 31.700 0.096 0.000 0.801 52 Q N 0.512 120.360 119.800 0.080 0.000 2.480 52 Q HA -0.207 4.133 4.340 -0.000 0.000 0.265 52 Q C 0.268 176.312 176.000 0.073 0.000 1.072 52 Q CA 1.762 57.602 55.803 0.062 0.000 1.018 52 Q CB -3.032 25.736 28.738 0.051 0.000 1.433 52 Q HN 0.697 nan 8.270 nan 0.000 0.513 53 T N -3.101 111.511 114.554 0.096 0.000 2.894 53 T HA 0.761 5.111 4.350 -0.000 0.000 0.309 53 T C -0.571 174.108 174.700 -0.035 0.000 1.208 53 T CA -0.180 61.977 62.100 0.095 0.000 1.016 53 T CB 2.040 71.100 68.868 0.319 0.000 1.192 53 T HN 1.301 nan 8.240 nan 0.000 0.491 54 K N 0.642 120.877 120.400 -0.276 0.000 2.527 54 K HA 0.860 5.180 4.320 -0.000 0.000 0.260 54 K C -0.501 175.530 176.600 -0.949 0.000 0.937 54 K CA -1.171 54.841 56.287 -0.459 0.000 0.826 54 K CB 2.099 34.465 32.500 -0.222 0.000 1.359 54 K HN 1.059 nan 8.250 nan 0.000 0.434 55 G N 0.084 108.305 108.800 -0.965 0.000 2.663 55 G HA2 0.660 4.620 3.960 -0.000 0.000 0.299 55 G HA3 0.660 4.620 3.960 -0.000 0.000 0.299 55 G C -1.585 173.117 174.900 -0.330 0.000 1.372 55 G CA -0.753 43.809 45.100 -0.897 0.000 0.781 55 G HN 0.951 nan 8.290 nan 0.000 0.491 56 S N -1.465 114.166 115.700 -0.115 0.000 2.537 56 S HA 0.721 5.191 4.470 -0.000 0.000 0.271 56 S C -1.411 173.267 174.600 0.130 0.000 1.148 56 S CA -0.706 57.502 58.200 0.013 0.000 0.868 56 S CB 1.688 64.871 63.200 -0.029 0.000 1.115 56 S HN 1.419 nan 8.310 nan 0.000 0.461 57 L N 1.955 123.246 121.223 0.113 0.000 2.408 57 L HA 0.885 5.225 4.340 -0.000 0.000 0.268 57 L C -0.887 176.086 176.870 0.173 0.000 0.986 57 L CA -0.190 54.710 54.840 0.101 0.000 0.820 57 L CB 2.120 44.157 42.059 -0.037 0.000 1.303 57 L HN 1.109 nan 8.230 nan 0.000 0.411 58 S N 4.476 120.295 115.700 0.198 0.000 2.541 58 S HA 0.750 5.220 4.470 -0.000 0.000 0.280 58 S C -0.901 173.761 174.600 0.103 0.000 1.112 58 S CA -0.717 57.585 58.200 0.170 0.000 0.925 58 S CB 1.668 65.027 63.200 0.264 0.000 1.067 58 S HN 0.531 nan 8.310 nan 0.000 0.479 59 I N 2.177 122.797 120.570 0.083 0.000 2.439 59 I HA 0.380 4.550 4.170 -0.000 0.000 0.285 59 I C -0.629 175.473 176.117 -0.026 0.000 1.021 59 I CA -0.385 60.906 61.300 -0.015 0.000 1.091 59 I CB 2.259 40.250 38.000 -0.014 0.000 1.242 59 I HN 0.620 nan 8.210 nan 0.000 0.439 60 T N 5.800 120.294 114.554 -0.100 0.000 2.823 60 T HA 0.636 4.986 4.350 -0.000 0.000 0.279 60 T C -0.700 173.869 174.700 -0.218 0.000 0.998 60 T CA -0.347 61.756 62.100 0.004 0.000 0.994 60 T CB 0.995 69.926 68.868 0.105 0.000 0.960 60 T HN 0.108 nan 8.240 nan 0.000 0.448 61 F N 1.170 121.193 119.950 0.123 0.000 2.508 61 F HA 0.406 4.933 4.527 0.000 0.000 0.325 61 F C 0.858 176.704 175.800 0.076 0.000 1.090 61 F CA -1.157 56.895 58.000 0.087 0.000 0.945 61 F CB 1.418 40.455 39.000 0.061 0.000 1.156 61 F HN 0.464 nan 8.300 nan 0.000 0.463 62 E N 1.377 121.728 120.200 0.251 0.000 2.383 62 E HA 0.002 4.352 4.350 -0.000 0.000 0.264 62 E C 0.882 177.584 176.600 0.169 0.000 1.050 62 E CA -0.082 56.420 56.400 0.169 0.000 0.896 62 E CB 1.006 30.785 29.700 0.132 0.000 0.982 62 E HN 0.776 nan 8.360 nan 0.000 0.424 63 E N 1.666 121.936 120.200 0.117 0.000 2.070 63 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 63 E C 1.749 178.392 176.600 0.072 0.000 1.004 63 E CA 2.211 58.664 56.400 0.087 0.000 0.805 63 E CB 0.024 29.764 29.700 0.066 0.000 0.744 63 E HN 0.722 nan 8.360 nan 0.000 0.451 64 T N -0.194 114.410 114.554 0.084 0.000 2.759 64 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 64 T C 1.895 176.654 174.700 0.097 0.000 1.042 64 T CA 1.266 63.419 62.100 0.088 0.000 1.140 64 T CB -0.359 68.576 68.868 0.111 0.000 0.864 64 T HN 0.175 nan 8.240 nan 0.000 0.455 65 L N 0.460 121.761 121.223 0.131 0.000 2.005 65 L HA 0.259 4.598 4.340 -0.000 0.000 0.207 65 L C 2.300 179.185 176.870 0.026 0.000 1.072 65 L CA 1.317 56.245 54.840 0.145 0.000 0.744 65 L CB -1.059 41.148 42.059 0.246 0.000 0.895 65 L HN 0.255 nan 8.230 nan 0.000 0.433 66 I N -0.797 119.761 120.570 -0.020 0.000 2.315 66 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 66 I C 2.164 178.180 176.117 -0.167 0.000 1.117 66 I CA 1.414 62.572 61.300 -0.236 0.000 1.404 66 I CB -0.275 37.525 38.000 -0.332 0.000 1.071 66 I HN 0.255 nan 8.210 nan 0.000 0.419 67 L N -0.257 120.914 121.223 -0.088 0.000 2.141 67 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 67 L C 2.397 179.198 176.870 -0.115 0.000 1.094 67 L CA 1.223 56.015 54.840 -0.081 0.000 0.763 67 L CB -0.718 41.318 42.059 -0.037 0.000 0.908 67 L HN 0.243 nan 8.230 nan 0.000 0.437 68 E N 0.886 120.996 120.200 -0.151 0.000 2.072 68 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 68 E C 1.131 177.573 176.600 -0.264 0.000 0.982 68 E CA 0.550 56.779 56.400 -0.285 0.000 0.803 68 E CB -0.063 29.297 29.700 -0.566 0.000 0.755 68 E HN 0.263 nan 8.360 nan 0.000 0.453 75 G N 1.462 110.239 108.800 -0.038 0.000 2.176 75 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.253 75 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.253 75 G C 0.027 174.909 174.900 -0.031 0.000 0.979 75 G CA 0.592 45.673 45.100 -0.031 0.000 0.641 75 G HN 0.597 nan 8.290 nan 0.000 0.530 76 E N -0.565 119.614 120.200 -0.035 0.000 2.335 76 E HA 0.598 4.948 4.350 -0.000 0.000 0.280 76 E C -0.762 175.815 176.600 -0.039 0.000 0.918 76 E CA -1.225 55.156 56.400 -0.032 0.000 0.765 76 E CB 1.437 31.124 29.700 -0.023 0.000 1.218 76 E HN 0.121 nan 8.360 nan 0.000 0.425 77 K N 2.865 123.243 120.400 -0.036 0.000 2.368 77 K HA 0.142 4.462 4.320 -0.000 0.000 0.282 77 K C -1.735 174.848 176.600 -0.027 0.000 1.035 77 K CA -1.487 54.778 56.287 -0.038 0.000 0.973 77 K CB 0.696 33.179 32.500 -0.029 0.000 0.957 77 K HN 0.384 nan 8.250 nan 0.000 0.474 78 P HA -0.086 nan 4.420 nan 0.000 0.239 78 P C -0.352 176.941 177.300 -0.012 0.000 1.184 78 P CA 0.604 63.691 63.100 -0.022 0.000 0.760 78 P CB 0.289 31.973 31.700 -0.026 0.000 0.884 79 E N -2.536 117.659 120.200 -0.008 0.000 4.934 79 E HA -0.202 4.148 4.350 -0.000 0.000 0.166 79 E C 0.450 177.053 176.600 0.005 0.000 1.091 79 E CA 1.604 58.004 56.400 0.000 0.000 2.341 79 E CB -1.634 28.066 29.700 0.001 0.000 1.744 79 E HN 0.478 nan 8.360 nan 0.000 0.492 80 S N -0.547 115.155 115.700 0.003 0.000 2.697 80 S HA 0.706 5.176 4.470 -0.000 0.000 0.289 80 S C -0.458 174.145 174.600 0.005 0.000 1.149 80 S CA -0.918 57.288 58.200 0.009 0.000 0.850 80 S CB 1.638 64.845 63.200 0.012 0.000 1.151 80 S HN 0.196 nan 8.310 nan 0.000 0.491 81 I N 2.945 123.523 120.570 0.014 0.000 2.308 81 I HA 0.284 4.454 4.170 -0.000 0.000 0.293 81 I C -0.318 175.804 176.117 0.009 0.000 1.078 81 I CA -0.218 61.089 61.300 0.012 0.000 1.292 81 I CB 0.009 38.029 38.000 0.032 0.000 1.423 81 I HN 0.737 nan 8.210 nan 0.000 0.493 82 D N 3.902 124.302 120.400 -0.001 0.000 2.666 82 D HA 0.128 4.768 4.640 -0.000 0.000 0.252 82 D C 0.765 177.062 176.300 -0.004 0.000 1.143 82 D CA -0.652 53.346 54.000 -0.002 0.000 1.096 82 D CB 0.485 41.282 40.800 -0.005 0.000 1.260 82 D HN 0.392 nan 8.370 nan 0.000 0.633 83 E N -0.804 119.393 120.200 -0.005 0.000 2.110 83 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 83 E C 1.430 178.023 176.600 -0.011 0.000 0.988 83 E CA 0.979 57.376 56.400 -0.006 0.000 0.804 83 E CB 0.175 29.872 29.700 -0.005 0.000 0.745 83 E HN 0.342 nan 8.360 nan 0.000 0.458 84 E N 0.142 120.333 120.200 -0.016 0.000 2.085 84 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 84 E C 2.280 178.861 176.600 -0.032 0.000 0.994 84 E CA 0.959 57.346 56.400 -0.023 0.000 0.801 84 E CB -0.329 29.356 29.700 -0.025 0.000 0.743 84 E HN 0.205 nan 8.360 nan 0.000 0.453 85 V N 1.656 121.549 119.914 -0.035 0.000 2.343 85 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 85 V C 2.761 178.830 176.094 -0.042 0.000 1.051 85 V CA 2.276 64.545 62.300 -0.052 0.000 1.036 85 V CB -1.298 30.497 31.823 -0.047 0.000 0.654 85 V HN 0.448 nan 8.190 nan 0.000 0.451 86 T N -2.243 112.302 114.554 -0.016 0.000 2.821 86 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 86 T C 1.570 176.270 174.700 -0.001 0.000 1.046 86 T CA 1.514 63.615 62.100 0.001 0.000 1.139 86 T CB -0.475 68.399 68.868 0.010 0.000 0.871 86 T HN 0.388 nan 8.240 nan 0.000 0.454 87 D N 1.192 121.587 120.400 -0.008 0.000 2.149 87 D HA -0.048 4.592 4.640 -0.000 0.000 0.198 87 D C 2.087 178.381 176.300 -0.011 0.000 0.990 87 D CA 0.568 54.564 54.000 -0.006 0.000 0.839 87 D CB -0.413 40.381 40.800 -0.010 0.000 0.948 87 D HN 0.251 nan 8.370 nan 0.000 0.460 88 L N 0.800 122.005 121.223 -0.031 0.000 2.056 88 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 88 L C 2.152 178.998 176.870 -0.040 0.000 1.078 88 L CA 1.116 55.927 54.840 -0.048 0.000 0.749 88 L CB -0.593 41.415 42.059 -0.086 0.000 0.901 88 L HN -0.075 nan 8.230 nan 0.000 0.433 89 V N 0.502 120.395 119.914 -0.036 0.000 2.343 89 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 89 V C 2.805 178.942 176.094 0.072 0.000 1.051 89 V CA 1.672 63.987 62.300 0.024 0.000 1.036 89 V CB -1.367 30.491 31.823 0.059 0.000 0.654 89 V HN 0.611 nan 8.190 nan 0.000 0.451 90 G N -0.696 108.133 108.800 0.048 0.000 2.421 90 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 90 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 90 G C 1.533 176.463 174.900 0.050 0.000 1.171 90 G CA 0.972 46.103 45.100 0.051 0.000 0.775 90 G HN 0.576 nan 8.290 nan 0.000 0.543 91 E N 0.032 120.252 120.200 0.032 0.000 2.051 91 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 91 E C 2.431 179.056 176.600 0.041 0.000 0.991 91 E CA 1.011 57.428 56.400 0.028 0.000 0.799 91 E CB -0.262 29.444 29.700 0.010 0.000 0.748 91 E HN 0.404 nan 8.360 nan 0.000 0.449 92 L N 0.773 122.023 121.223 0.045 0.000 2.042 92 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 92 L C 2.336 179.265 176.870 0.098 0.000 1.076 92 L CA 2.102 56.984 54.840 0.070 0.000 0.749 92 L CB -0.526 41.585 42.059 0.088 0.000 0.893 92 L HN 0.177 nan 8.230 nan 0.000 0.432 93 T N 0.322 114.944 114.554 0.113 0.000 2.684 93 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 93 T C 1.066 175.833 174.700 0.112 0.000 1.036 93 T CA 0.933 63.105 62.100 0.121 0.000 1.148 93 T CB -0.429 68.510 68.868 0.119 0.000 0.863 93 T HN 0.366 nan 8.240 nan 0.000 0.436 97 T N 1.086 115.754 114.554 0.190 0.000 2.708 97 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 97 T C 1.820 176.638 174.700 0.198 0.000 1.037 97 T CA 2.108 64.386 62.100 0.297 0.000 1.146 97 T CB -0.592 68.470 68.868 0.322 0.000 0.865 97 T HN 0.660 nan 8.240 nan 0.000 0.435 98 G N 1.042 109.908 108.800 0.110 0.000 2.418 98 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.217 98 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.217 98 G C 1.735 176.616 174.900 -0.032 0.000 1.158 98 G CA 0.920 46.038 45.100 0.029 0.000 0.771 98 G HN 0.574 nan 8.290 nan 0.000 0.545 99 G N 1.073 109.855 108.800 -0.029 0.000 2.418 99 G HA2 0.038 3.998 3.960 -0.000 0.000 0.217 99 G HA3 0.038 3.998 3.960 -0.000 0.000 0.217 99 G C 2.043 176.857 174.900 -0.142 0.000 1.158 99 G CA 1.559 46.617 45.100 -0.070 0.000 0.771 99 G HN 0.639 nan 8.290 nan 0.000 0.545 100 A N 0.571 123.266 122.820 -0.208 0.000 1.898 100 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 100 A C 2.209 179.583 177.584 -0.351 0.000 1.181 100 A CA 2.029 53.781 52.037 -0.476 0.000 0.620 100 A CB -0.454 17.866 19.000 -1.132 0.000 0.819 100 A HN 0.350 nan 8.150 nan 0.000 0.442 101 K N -0.266 120.028 120.400 -0.176 0.000 2.059 101 K HA -0.262 4.058 4.320 -0.000 0.000 0.212 101 K C 1.649 178.064 176.600 -0.309 0.000 1.050 101 K CA 1.985 58.035 56.287 -0.395 0.000 0.927 101 K CB -0.251 31.991 32.500 -0.431 0.000 0.714 101 K HN 0.470 nan 8.250 nan 0.000 0.447 102 N N 0.621 119.201 118.700 -0.200 0.000 2.135 102 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 102 N C 1.735 177.175 175.510 -0.117 0.000 1.027 102 N CA 0.888 53.853 53.050 -0.141 0.000 0.849 102 N CB -0.372 38.054 38.487 -0.103 0.000 1.002 102 N HN 0.059 nan 8.380 nan 0.000 0.425 103 L N 0.889 122.031 121.223 -0.134 0.000 2.046 103 L HA -0.046 4.293 4.340 -0.000 0.000 0.208 103 L C 2.138 178.958 176.870 -0.084 0.000 1.077 103 L CA 1.146 55.918 54.840 -0.113 0.000 0.747 103 L CB -1.068 40.902 42.059 -0.147 0.000 0.896 103 L HN 0.155 nan 8.230 nan 0.000 0.432 104 L N -1.822 119.332 121.223 -0.115 0.000 2.217 104 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 104 L C 2.633 179.561 176.870 0.097 0.000 1.107 104 L CA 0.934 55.776 54.840 0.003 0.000 0.783 104 L CB -0.513 41.518 42.059 -0.047 0.000 0.919 104 L HN 0.246 nan 8.230 nan 0.000 0.442 105 S N -0.217 115.476 115.700 -0.012 0.000 2.383 105 S HA -0.180 4.290 4.470 -0.000 0.000 0.227 105 S C 1.613 176.217 174.600 0.006 0.000 1.026 105 S CA 1.405 59.598 58.200 -0.012 0.000 0.981 105 S CB -0.169 62.988 63.200 -0.072 0.000 0.818 105 S HN 0.422 nan 8.310 nan 0.000 0.472 106 D N 1.180 121.580 120.400 -0.001 0.000 2.144 106 D HA -0.049 4.591 4.640 -0.000 0.000 0.199 106 D C 1.756 178.070 176.300 0.024 0.000 0.984 106 D CA 0.983 54.985 54.000 0.003 0.000 0.834 106 D CB -0.221 40.575 40.800 -0.006 0.000 0.955 106 D HN 0.482 nan 8.370 nan 0.000 0.465 107 K N -0.455 119.985 120.400 0.067 0.000 2.432 107 K HA 0.122 4.442 4.320 -0.000 0.000 0.196 107 K C 1.270 177.887 176.600 0.027 0.000 1.038 107 K CA 0.608 56.956 56.287 0.103 0.000 0.986 107 K CB 0.585 33.231 32.500 0.243 0.000 0.782 107 K HN 0.202 nan 8.250 nan 0.000 0.485 108 G N 0.499 109.305 108.800 0.011 0.000 2.213 108 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.226 108 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.226 108 G C -0.334 174.517 174.900 -0.082 0.000 0.992 108 G CA -0.461 44.590 45.100 -0.082 0.000 0.632 108 G HN 0.222 nan 8.290 nan 0.000 0.511 109 Y N 2.318 122.684 120.300 0.111 0.000 2.436 109 Y HA 0.559 5.109 4.550 -0.000 0.000 0.343 109 Y C 0.554 176.571 175.900 0.195 0.000 1.008 109 Y CA -0.238 57.986 58.100 0.205 0.000 1.241 109 Y CB 0.773 39.441 38.460 0.347 0.000 1.153 109 Y HN 0.039 nan 8.280 nan 0.000 0.521 110 E N 5.135 125.535 120.200 0.334 0.000 2.199 110 E HA 0.514 4.864 4.350 -0.000 0.000 0.269 110 E C -1.097 175.742 176.600 0.398 0.000 0.899 110 E CA -0.743 55.781 56.400 0.207 0.000 0.772 110 E CB 2.431 32.197 29.700 0.109 0.000 1.155 110 E HN 0.537 nan 8.360 nan 0.000 0.408 111 F N -0.924 119.151 119.950 0.208 0.000 2.703 111 F HA 0.527 5.054 4.527 -0.000 0.000 0.308 111 F C -0.960 174.948 175.800 0.180 0.000 1.126 111 F CA -1.033 57.115 58.000 0.247 0.000 0.959 111 F CB 1.212 40.459 39.000 0.411 0.000 1.297 111 F HN 0.033 nan 8.300 nan 0.000 0.441 115 T N 0.945 115.528 114.554 0.048 0.000 2.907 115 T HA 0.637 4.987 4.350 -0.000 0.000 0.298 115 T C -2.325 172.399 174.700 0.040 0.000 1.017 115 T CA -1.069 61.056 62.100 0.042 0.000 1.118 115 T CB 0.642 69.527 68.868 0.029 0.000 0.948 115 T HN 0.544 nan 8.240 nan 0.000 0.531 116 P HA 0.500 nan 4.420 nan 0.000 0.278 116 P C -0.782 176.535 177.300 0.029 0.000 1.238 116 P CA -0.642 62.485 63.100 0.044 0.000 0.794 116 P CB 0.817 32.551 31.700 0.056 0.000 0.955 117 I N 1.310 121.893 120.570 0.023 0.000 2.474 117 I HA 0.342 4.511 4.170 -0.000 0.000 0.294 117 I C -0.262 175.866 176.117 0.019 0.000 1.005 117 I CA -1.227 60.079 61.300 0.010 0.000 1.113 117 I CB 2.326 40.321 38.000 -0.009 0.000 1.289 117 I HN -0.013 nan 8.210 nan 0.000 0.436 118 V N 6.499 126.422 119.914 0.016 0.000 2.417 118 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 118 V C -0.125 175.965 176.094 -0.007 0.000 1.024 118 V CA -0.697 61.618 62.300 0.026 0.000 0.861 118 V CB 2.010 33.856 31.823 0.038 0.000 0.985 118 V HN 0.379 nan 8.190 nan 0.000 0.436 119 V N 3.906 123.803 119.914 -0.029 0.000 2.435 119 V HA 0.513 4.633 4.120 -0.000 0.000 0.290 119 V C 0.103 176.140 176.094 -0.095 0.000 1.030 119 V CA -0.132 62.089 62.300 -0.132 0.000 0.881 119 V CB 2.055 33.689 31.823 -0.314 0.000 0.983 119 V HN 0.933 nan 8.190 nan 0.000 0.445 120 S N 2.884 118.542 115.700 -0.069 0.000 2.473 120 S HA 0.913 5.383 4.470 -0.000 0.000 0.307 120 S C 0.118 174.736 174.600 0.030 0.000 1.094 120 S CA -0.449 57.770 58.200 0.032 0.000 1.070 120 S CB 1.722 64.943 63.200 0.036 0.000 1.019 120 S HN 1.272 nan 8.310 nan 0.000 0.480 121 G N 0.770 109.674 108.800 0.173 0.000 2.433 121 G HA2 0.326 4.285 3.960 -0.000 0.000 0.306 121 G HA3 0.326 4.285 3.960 -0.000 0.000 0.306 121 G C -1.226 173.837 174.900 0.272 0.000 1.627 121 G CA -0.827 44.384 45.100 0.185 0.000 0.893 121 G HN 0.528 nan 8.290 nan 0.000 0.648 122 K N 1.933 122.418 120.400 0.142 0.000 2.472 122 K HA 0.176 4.496 4.320 -0.000 0.000 0.280 122 K C 1.183 177.830 176.600 0.077 0.000 1.028 122 K CA 0.600 56.944 56.287 0.094 0.000 1.045 122 K CB -0.200 32.337 32.500 0.061 0.000 0.902 122 K HN 1.041 nan 8.250 nan 0.000 0.478 123 N N 2.494 121.203 118.700 0.014 0.000 2.727 123 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 123 N C 0.033 175.528 175.510 -0.025 0.000 1.048 123 N CA 1.410 54.441 53.050 -0.033 0.000 0.714 123 N CB -1.721 36.767 38.487 0.000 0.000 0.959 123 N HN 0.977 nan 8.380 nan 0.000 0.544 124 H N -1.163 117.920 119.070 0.021 0.000 2.547 124 H HA 0.535 5.091 4.556 -0.000 0.000 0.362 124 H C 0.449 175.774 175.328 -0.005 0.000 1.181 124 H CA 0.367 56.421 56.048 0.010 0.000 1.376 124 H CB 0.937 30.709 29.762 0.017 0.000 1.488 124 H HN 0.191 nan 8.280 nan 0.000 0.583 125 T N -0.229 114.397 114.554 0.119 0.000 2.930 125 T HA 0.659 5.009 4.350 -0.000 0.000 0.290 125 T C 0.006 174.772 174.700 0.110 0.000 1.052 125 T CA -1.013 61.112 62.100 0.042 0.000 1.017 125 T CB 1.568 70.431 68.868 -0.008 0.000 1.137 125 T HN 0.591 nan 8.240 nan 0.000 0.511 126 I N 0.971 121.583 120.570 0.070 0.000 2.499 126 I HA 0.610 4.780 4.170 -0.000 0.000 0.288 126 I C -0.452 175.723 176.117 0.097 0.000 1.048 126 I CA -1.273 60.086 61.300 0.098 0.000 1.062 126 I CB 1.958 40.045 38.000 0.145 0.000 1.238 126 I HN 0.960 nan 8.210 nan 0.000 0.426 127 A N 5.697 128.570 122.820 0.088 0.000 2.311 127 A HA 0.524 4.843 4.320 -0.000 0.000 0.306 127 A C -0.845 176.808 177.584 0.115 0.000 1.189 127 A CA -0.475 51.617 52.037 0.092 0.000 0.791 127 A CB 0.390 19.411 19.000 0.034 0.000 1.172 127 A HN 0.760 nan 8.150 nan 0.000 0.481 128 H N 3.147 122.198 119.070 -0.031 0.000 2.652 128 H HA 0.152 4.708 4.556 -0.000 0.000 0.298 128 H C -0.404 174.900 175.328 -0.040 0.000 1.076 128 H CA -0.420 55.605 56.048 -0.039 0.000 1.360 128 H CB 1.153 30.888 29.762 -0.045 0.000 1.421 128 H HN 0.421 nan 8.280 nan 0.000 0.464 129 K N 2.948 123.366 120.400 0.031 0.000 2.184 129 K HA 0.185 4.505 4.320 -0.000 0.000 0.259 129 K C -0.232 176.364 176.600 -0.006 0.000 1.119 129 K CA -0.133 56.157 56.287 0.006 0.000 0.991 129 K CB 0.734 33.224 32.500 -0.016 0.000 1.522 129 K HN 0.440 nan 8.250 nan 0.000 0.405 130 S N 1.023 116.724 115.700 0.003 0.000 2.556 130 S HA 0.275 4.744 4.470 -0.000 0.000 0.271 130 S C -0.216 174.376 174.600 -0.013 0.000 1.135 130 S CA -0.660 57.530 58.200 -0.015 0.000 0.858 130 S CB 1.113 64.300 63.200 -0.022 0.000 1.114 130 S HN 0.399 nan 8.310 nan 0.000 0.468 131 D N 1.905 122.293 120.400 -0.020 0.000 2.347 131 D HA 0.169 4.809 4.640 -0.000 0.000 0.213 131 D C 1.255 177.547 176.300 -0.014 0.000 0.985 131 D CA 0.560 54.550 54.000 -0.015 0.000 0.879 131 D CB -0.477 40.314 40.800 -0.015 0.000 0.919 131 D HN 0.588 nan 8.370 nan 0.000 0.526 132 G N -0.043 108.746 108.800 -0.017 0.000 2.583 132 G HA2 0.362 4.322 3.960 -0.000 0.000 0.275 132 G HA3 0.362 4.322 3.960 -0.000 0.000 0.275 132 G C 0.235 175.132 174.900 -0.006 0.000 1.342 132 G CA -0.081 45.014 45.100 -0.009 0.000 1.030 132 G HN 0.315 nan 8.290 nan 0.000 0.520 133 Q N -0.751 119.050 119.800 0.001 0.000 2.259 133 Q HA 0.581 4.920 4.340 -0.000 0.000 0.249 133 Q C 0.014 176.009 176.000 -0.008 0.000 0.914 133 Q CA -0.305 55.495 55.803 -0.003 0.000 0.904 133 Q CB 0.490 29.227 28.738 -0.001 0.000 1.213 133 Q HN 0.629 nan 8.270 nan 0.000 0.428 134 K N 0.718 121.102 120.400 -0.027 0.000 2.318 134 K HA 0.818 5.138 4.320 -0.000 0.000 0.249 134 K C -1.017 175.550 176.600 -0.054 0.000 0.942 134 K CA -0.739 55.511 56.287 -0.061 0.000 0.808 134 K CB 2.527 34.979 32.500 -0.081 0.000 1.189 134 K HN 0.726 nan 8.250 nan 0.000 0.428 135 I N 2.867 123.393 120.570 -0.074 0.000 2.534 135 I HA 0.394 4.563 4.170 -0.000 0.000 0.288 135 I C -1.606 174.471 176.117 -0.068 0.000 1.077 135 I CA -0.854 60.417 61.300 -0.048 0.000 1.051 135 I CB 0.998 38.990 38.000 -0.013 0.000 1.234 135 I HN 0.533 nan 8.210 nan 0.000 0.425 139 F N 1.042 120.824 119.950 -0.280 0.000 2.553 139 F HA 0.483 5.010 4.527 -0.000 0.000 0.335 139 F C 0.783 176.479 175.800 -0.174 0.000 1.148 139 F CA -0.090 57.807 58.000 -0.170 0.000 0.963 139 F CB 2.234 41.154 39.000 -0.134 0.000 1.217 139 F HN 0.386 nan 8.300 nan 0.000 0.441 140 S N 1.696 117.399 115.700 0.006 0.000 2.681 140 S HA 0.964 5.434 4.470 -0.000 0.000 0.299 140 S C -0.302 174.319 174.600 0.036 0.000 1.113 140 S CA -0.402 57.790 58.200 -0.014 0.000 1.013 140 S CB 2.076 65.244 63.200 -0.053 0.000 1.076 140 S HN 0.737 nan 8.310 nan 0.000 0.534 141 S N -0.096 115.620 115.700 0.027 0.000 2.636 141 S HA 0.339 4.809 4.470 -0.000 0.000 0.268 141 S C 0.804 175.373 174.600 -0.052 0.000 1.159 141 S CA -0.549 57.664 58.200 0.023 0.000 0.815 141 S CB -0.222 63.050 63.200 0.120 0.000 1.130 141 S HN 1.370 nan 8.310 nan 0.000 0.471 142 I N -1.538 118.923 120.570 -0.182 0.000 2.700 142 I HA -0.027 4.143 4.170 -0.000 0.000 0.261 142 I C 1.009 176.880 176.117 -0.409 0.000 1.219 142 I CA 1.244 62.339 61.300 -0.343 0.000 1.463 142 I CB -0.611 37.103 38.000 -0.476 0.000 1.092 142 I HN 0.639 nan 8.210 nan 0.000 0.452 143 Y N 2.193 122.506 120.300 0.022 0.000 2.457 143 Y HA 0.574 5.124 4.550 -0.000 0.000 0.263 143 Y C 1.342 177.264 175.900 0.036 0.000 1.164 143 Y CA 0.141 58.257 58.100 0.027 0.000 1.274 143 Y CB 0.082 38.560 38.460 0.029 0.000 1.097 143 Y HN 0.410 nan 8.280 nan 0.000 0.523 144 G N -0.536 108.343 108.800 0.133 0.000 2.331 144 G HA2 0.048 4.008 3.960 -0.000 0.000 0.402 144 G HA3 0.048 4.008 3.960 -0.000 0.000 0.402 144 G C -1.048 173.890 174.900 0.065 0.000 1.275 144 G CA -0.914 44.243 45.100 0.094 0.000 1.003 144 G HN -0.109 nan 8.290 nan 0.000 0.500 145 T N 0.486 115.048 114.554 0.012 0.000 2.823 145 T HA 0.807 5.156 4.350 -0.000 0.000 0.279 145 T C 0.361 174.945 174.700 -0.193 0.000 0.998 145 T CA 0.524 62.543 62.100 -0.134 0.000 0.994 145 T CB 1.582 70.293 68.868 -0.263 0.000 0.960 145 T HN 1.748 nan 8.240 nan 0.000 0.448 146 A N 2.467 125.123 122.820 -0.273 0.000 2.340 146 A HA 0.832 5.152 4.320 -0.000 0.000 0.331 146 A C -1.649 175.656 177.584 -0.465 0.000 1.140 146 A CA -0.684 51.123 52.037 -0.383 0.000 0.801 146 A CB 0.779 19.506 19.000 -0.455 0.000 1.234 146 A HN 0.814 nan 8.150 nan 0.000 0.469 147 Y N 0.391 120.609 120.300 -0.138 0.000 2.391 147 Y HA 0.596 5.145 4.550 -0.000 0.000 0.341 147 Y C -0.219 175.652 175.900 -0.047 0.000 0.965 147 Y CA -0.460 57.622 58.100 -0.030 0.000 1.067 147 Y CB 2.078 40.509 38.460 -0.047 0.000 1.199 147 Y HN 0.649 nan 8.280 nan 0.000 0.450 148 I N 3.163 123.853 120.570 0.200 0.000 2.406 148 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 148 I C -1.000 175.159 176.117 0.070 0.000 0.999 148 I CA -0.524 60.839 61.300 0.105 0.000 1.124 148 I CB 1.268 39.327 38.000 0.098 0.000 1.289 148 I HN 0.744 nan 8.210 nan 0.000 0.441 149 E N 7.567 127.760 120.200 -0.011 0.000 2.176 149 E HA 0.530 4.880 4.350 -0.000 0.000 0.267 149 E C -1.632 174.828 176.600 -0.233 0.000 0.893 149 E CA -0.702 55.602 56.400 -0.160 0.000 0.761 149 E CB 1.491 31.012 29.700 -0.299 0.000 1.133 149 E HN 0.536 nan 8.360 nan 0.000 0.409 150 I N 4.104 124.529 120.570 -0.241 0.000 2.433 150 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 150 I C -0.845 175.168 176.117 -0.174 0.000 1.001 150 I CA -0.633 60.515 61.300 -0.254 0.000 1.119 150 I CB 1.793 39.587 38.000 -0.343 0.000 1.289 150 I HN 0.529 nan 8.210 nan 0.000 0.438 151 C N 6.796 126.051 119.300 -0.076 0.000 2.535 151 C HA 0.774 5.234 4.460 -0.000 0.000 0.319 151 C C -1.367 173.683 174.990 0.100 0.000 1.171 151 C CA -0.634 58.384 59.018 0.000 0.000 1.394 151 C CB 0.317 28.057 27.740 0.001 0.000 1.990 151 C HN 0.703 nan 8.230 nan 0.000 0.466 152 F N 3.530 123.430 119.950 -0.082 0.000 2.628 152 F HA 0.569 5.096 4.527 -0.000 0.000 0.309 152 F C -0.780 174.950 175.800 -0.117 0.000 1.108 152 F CA -0.194 57.737 58.000 -0.115 0.000 0.971 152 F CB 1.802 40.672 39.000 -0.216 0.000 1.279 152 F HN 0.728 nan 8.300 nan 0.000 0.441 153 E N 3.078 123.245 120.200 -0.055 0.000 2.275 153 E HA 0.852 5.202 4.350 -0.000 0.000 0.270 153 E C -0.611 176.006 176.600 0.028 0.000 0.882 153 E CA -1.098 55.296 56.400 -0.010 0.000 0.758 153 E CB 2.501 32.168 29.700 -0.055 0.000 1.195 153 E HN 0.908 nan 8.360 nan 0.000 0.419 154 G N 0.000 108.834 108.800 0.056 0.000 5.446 154 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 154 G CA 0.000 45.140 45.100 0.067 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925