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 3h0g_1_P DATA FIRST_RESID 6 DATA SEQUENCE FEEDAAQLKL GPEFENEDML TVSEAKILIE TVLAQRARET NGEIPMTDVM DATA SEQUENCE KKTVAYFNVF ARFKTAEATY ACERILGNRF HKFERAQLGT LCCEDAEEAR DATA SEQUENCE TLIPSLANKI DDQNLQGILD ELSTLRKFQD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.789 175.800 -0.019 0.000 0.967 6 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 6 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 7 E N 1.390 121.708 120.200 0.196 0.000 2.101 7 E HA 0.412 4.764 4.350 0.002 0.000 0.260 7 E C -0.546 176.065 176.600 0.019 0.000 0.897 7 E CA 0.333 56.781 56.400 0.080 0.000 0.744 7 E CB 0.507 30.244 29.700 0.061 0.000 1.140 7 E HN 0.148 nan 8.360 nan 0.000 0.419 8 E N 3.541 123.740 120.200 -0.003 0.000 3.521 8 E HA 0.118 4.469 4.350 0.002 0.000 0.183 8 E C -0.994 175.582 176.600 -0.040 0.000 0.981 8 E CA -0.154 56.226 56.400 -0.033 0.000 1.349 8 E CB 0.085 29.764 29.700 -0.035 0.000 1.102 8 E HN 0.571 nan 8.360 nan 0.000 0.449 9 D N -0.847 119.528 120.400 -0.042 0.000 2.469 9 D HA 0.436 5.078 4.640 0.002 0.000 0.278 9 D C 0.881 177.141 176.300 -0.068 0.000 1.231 9 D CA -0.520 53.452 54.000 -0.046 0.000 1.075 9 D CB 0.992 41.768 40.800 -0.039 0.000 1.121 9 D HN 0.017 nan 8.370 nan 0.000 0.571 10 A N -1.053 121.726 122.820 -0.068 0.000 1.964 10 A HA 0.579 4.900 4.320 0.002 0.000 0.198 10 A C 0.874 178.394 177.584 -0.107 0.000 1.599 10 A CA 1.301 53.288 52.037 -0.085 0.000 0.968 10 A CB -0.651 18.316 19.000 -0.055 0.000 1.029 10 A HN 1.151 nan 8.150 nan 0.000 0.508 11 A N -2.097 120.676 122.820 -0.077 0.000 6.880 11 A HA -0.036 4.286 4.320 0.002 0.000 0.254 11 A C 0.718 178.255 177.584 -0.078 0.000 2.140 11 A CA 2.174 54.164 52.037 -0.079 0.000 0.766 11 A CB -1.170 17.770 19.000 -0.100 0.000 0.986 11 A HN 2.084 nan 8.150 nan 0.000 0.395 12 Q N -2.826 116.935 119.800 -0.065 0.000 2.400 12 Q HA -0.170 4.172 4.340 0.002 0.000 0.206 12 Q C 0.110 176.046 176.000 -0.105 0.000 0.638 12 Q CA 2.102 57.864 55.803 -0.067 0.000 1.330 12 Q CB -2.503 26.205 28.738 -0.050 0.000 1.274 12 Q HN 2.317 nan 8.270 nan 0.000 0.870 13 L N -0.675 120.456 121.223 -0.154 0.000 3.423 13 L HA -0.257 4.084 4.340 0.002 0.000 0.671 13 L C -0.311 176.481 176.870 -0.130 0.000 1.083 13 L CA 1.567 56.298 54.840 -0.182 0.000 1.201 13 L CB -1.264 40.671 42.059 -0.206 0.000 1.578 13 L HN 0.237 nan 8.230 nan 0.000 0.839 14 K N 3.225 123.540 120.400 -0.142 0.000 2.562 14 K HA 0.915 5.237 4.320 0.002 0.000 0.267 14 K C -0.412 176.129 176.600 -0.098 0.000 0.938 14 K CA -0.963 55.269 56.287 -0.092 0.000 0.840 14 K CB 3.021 35.479 32.500 -0.070 0.000 1.390 14 K HN 0.304 nan 8.250 nan 0.000 0.428 15 L N -0.779 120.411 121.223 -0.055 0.000 2.982 15 L HA -0.093 4.248 4.340 0.002 0.000 0.251 15 L C 0.074 176.953 176.870 0.016 0.000 0.874 15 L CA -0.411 54.399 54.840 -0.049 0.000 1.099 15 L CB -0.682 41.308 42.059 -0.115 0.000 1.704 15 L HN 0.907 nan 8.230 nan 0.000 0.384 16 G N 1.482 110.307 108.800 0.041 0.000 2.281 16 G HA2 0.083 4.045 3.960 0.002 0.000 0.236 16 G HA3 0.083 4.045 3.960 0.002 0.000 0.236 16 G C -1.630 173.422 174.900 0.253 0.000 1.053 16 G CA 0.270 45.524 45.100 0.256 0.000 0.874 16 G HN 0.512 nan 8.290 nan 0.000 0.450 17 P HA -0.023 nan 4.420 nan 0.000 0.216 17 P C 1.282 178.613 177.300 0.052 0.000 1.156 17 P CA 0.994 64.146 63.100 0.086 0.000 0.855 17 P CB 0.458 32.182 31.700 0.040 0.000 0.786 18 E N -0.369 119.812 120.200 -0.031 0.000 2.058 18 E HA -0.161 4.190 4.350 0.002 0.000 0.194 18 E C 2.028 178.516 176.600 -0.187 0.000 0.997 18 E CA 1.238 57.519 56.400 -0.198 0.000 0.801 18 E CB -0.666 28.784 29.700 -0.417 0.000 0.746 18 E HN 0.245 nan 8.360 nan 0.000 0.450 19 F N 1.497 121.451 119.950 0.006 0.000 2.134 19 F HA -0.145 4.383 4.527 0.002 0.000 0.299 19 F C 2.288 178.099 175.800 0.017 0.000 1.097 19 F CA 1.052 59.059 58.000 0.012 0.000 1.264 19 F CB -0.421 38.580 39.000 0.003 0.000 1.001 19 F HN -0.029 nan 8.300 nan 0.000 0.479 20 E N 0.407 120.731 120.200 0.208 0.000 2.058 20 E HA -0.217 4.134 4.350 0.002 0.000 0.194 20 E C 1.955 178.613 176.600 0.097 0.000 0.997 20 E CA 1.363 57.835 56.400 0.119 0.000 0.801 20 E CB -0.323 29.426 29.700 0.081 0.000 0.746 20 E HN 0.359 nan 8.360 nan 0.000 0.450 21 N N 1.116 119.854 118.700 0.063 0.000 2.069 21 N HA -0.145 4.597 4.740 0.002 0.000 0.191 21 N C 0.805 176.340 175.510 0.041 0.000 1.031 21 N CA 0.639 53.711 53.050 0.037 0.000 0.852 21 N CB -0.323 38.165 38.487 0.001 0.000 1.018 21 N HN 0.266 nan 8.380 nan 0.000 0.423 22 E N 1.532 121.755 120.200 0.037 0.000 2.438 22 E HA -0.053 4.299 4.350 0.002 0.000 0.261 22 E C -0.781 175.866 176.600 0.078 0.000 1.103 22 E CA -0.156 56.269 56.400 0.042 0.000 0.959 22 E CB 0.421 30.142 29.700 0.035 0.000 0.958 22 E HN 0.234 nan 8.360 nan 0.000 0.447 23 D N 4.613 125.053 120.400 0.067 0.000 2.232 23 D HA 0.137 4.778 4.640 0.002 0.000 0.242 23 D C -0.098 176.254 176.300 0.085 0.000 1.093 23 D CA -0.377 53.669 54.000 0.078 0.000 0.845 23 D CB 0.905 41.736 40.800 0.051 0.000 1.124 23 D HN 0.383 nan 8.370 nan 0.000 0.467 24 M N 2.355 122.021 119.600 0.111 0.000 2.307 24 M HA 0.078 4.560 4.480 0.002 0.000 0.346 24 M C 0.339 176.673 176.300 0.056 0.000 1.552 24 M CA -0.133 55.228 55.300 0.102 0.000 1.116 24 M CB 0.457 33.132 32.600 0.125 0.000 1.889 24 M HN 0.274 nan 8.290 nan 0.000 0.460 25 L N 3.285 124.540 121.223 0.053 0.000 2.483 25 L HA 0.092 4.434 4.340 0.002 0.000 0.275 25 L C 1.103 177.994 176.870 0.034 0.000 1.220 25 L CA 0.149 55.012 54.840 0.039 0.000 0.833 25 L CB 0.829 42.917 42.059 0.048 0.000 1.102 25 L HN 0.719 nan 8.230 nan 0.000 0.490 26 T N -0.349 114.222 114.554 0.028 0.000 2.828 26 T HA 0.243 4.595 4.350 0.002 0.000 0.290 26 T C 1.150 175.900 174.700 0.083 0.000 1.019 26 T CA -0.940 61.182 62.100 0.037 0.000 1.031 26 T CB 1.222 70.106 68.868 0.027 0.000 1.001 26 T HN 0.272 nan 8.240 nan 0.000 0.531 27 V N 1.684 121.658 119.914 0.100 0.000 2.231 27 V HA -0.142 3.979 4.120 0.002 0.000 0.240 27 V C 3.148 179.383 176.094 0.236 0.000 1.039 27 V CA 2.189 64.590 62.300 0.167 0.000 0.998 27 V CB -1.374 30.514 31.823 0.109 0.000 0.639 27 V HN 1.127 nan 8.190 nan 0.000 0.451 28 S N 0.311 116.146 115.700 0.225 0.000 2.359 28 S HA -0.312 4.159 4.470 0.002 0.000 0.224 28 S C 1.999 176.675 174.600 0.126 0.000 1.035 28 S CA 1.892 60.229 58.200 0.228 0.000 1.018 28 S CB -0.687 62.725 63.200 0.354 0.000 0.876 28 S HN 0.680 nan 8.310 nan 0.000 0.448 29 E N 2.486 122.727 120.200 0.068 0.000 2.077 29 E HA -0.151 4.201 4.350 0.002 0.000 0.193 29 E C 2.205 178.799 176.600 -0.011 0.000 0.989 29 E CA 1.388 57.775 56.400 -0.023 0.000 0.800 29 E CB -0.678 28.981 29.700 -0.068 0.000 0.746 29 E HN 0.597 nan 8.360 nan 0.000 0.452 30 A N 2.445 125.288 122.820 0.039 0.000 1.883 30 A HA -0.247 4.074 4.320 0.002 0.000 0.217 30 A C 2.270 179.805 177.584 -0.082 0.000 1.186 30 A CA 2.438 54.493 52.037 0.030 0.000 0.624 30 A CB -0.720 18.371 19.000 0.150 0.000 0.822 30 A HN 0.408 nan 8.150 nan 0.000 0.444 31 K N -0.132 120.222 120.400 -0.077 0.000 2.057 31 K HA -0.126 4.196 4.320 0.002 0.000 0.207 31 K C 1.864 178.374 176.600 -0.150 0.000 1.049 31 K CA 1.800 57.929 56.287 -0.263 0.000 0.931 31 K CB -0.447 32.026 32.500 -0.045 0.000 0.714 31 K HN 0.462 nan 8.250 nan 0.000 0.440 32 I N 1.568 122.103 120.570 -0.058 0.000 2.163 32 I HA -0.313 3.859 4.170 0.002 0.000 0.243 32 I C 2.447 178.529 176.117 -0.058 0.000 1.085 32 I CA 1.270 62.546 61.300 -0.041 0.000 1.347 32 I CB -0.281 37.700 38.000 -0.032 0.000 1.044 32 I HN 0.191 nan 8.210 nan 0.000 0.408 33 L N 0.269 121.451 121.223 -0.069 0.000 2.046 33 L HA -0.231 4.111 4.340 0.002 0.000 0.208 33 L C 2.544 179.369 176.870 -0.074 0.000 1.077 33 L CA 1.479 56.283 54.840 -0.061 0.000 0.747 33 L CB -0.473 41.554 42.059 -0.053 0.000 0.896 33 L HN 0.230 nan 8.230 nan 0.000 0.432 34 I N -0.197 120.299 120.570 -0.124 0.000 2.163 34 I HA -0.314 3.857 4.170 0.002 0.000 0.243 34 I C 2.478 178.533 176.117 -0.103 0.000 1.085 34 I CA 1.467 62.679 61.300 -0.146 0.000 1.347 34 I CB -0.338 37.486 38.000 -0.292 0.000 1.044 34 I HN 0.299 nan 8.210 nan 0.000 0.408 35 E N 0.263 120.403 120.200 -0.099 0.000 2.058 35 E HA -0.207 4.145 4.350 0.002 0.000 0.194 35 E C 2.157 178.737 176.600 -0.033 0.000 0.997 35 E CA 1.996 58.362 56.400 -0.057 0.000 0.801 35 E CB -0.227 29.448 29.700 -0.041 0.000 0.746 35 E HN 0.474 nan 8.360 nan 0.000 0.450 36 T N 0.958 115.494 114.554 -0.030 0.000 2.684 36 T HA -0.153 4.199 4.350 0.002 0.000 0.267 36 T C 2.124 176.815 174.700 -0.016 0.000 1.036 36 T CA 1.288 63.379 62.100 -0.015 0.000 1.148 36 T CB -0.299 68.562 68.868 -0.011 0.000 0.863 36 T HN -0.024 nan 8.240 nan 0.000 0.436 37 V N 1.643 121.542 119.914 -0.025 0.000 2.287 37 V HA -0.164 3.958 4.120 0.002 0.000 0.248 37 V C 2.505 178.589 176.094 -0.016 0.000 1.053 37 V CA 1.606 63.894 62.300 -0.020 0.000 1.027 37 V CB -0.789 31.017 31.823 -0.027 0.000 0.646 37 V HN 0.441 nan 8.190 nan 0.000 0.447 38 L N 0.184 121.394 121.223 -0.022 0.000 2.046 38 L HA -0.168 4.174 4.340 0.002 0.000 0.208 38 L C 2.752 179.618 176.870 -0.008 0.000 1.077 38 L CA 1.635 56.466 54.840 -0.015 0.000 0.747 38 L CB -0.915 41.133 42.059 -0.019 0.000 0.896 38 L HN 0.353 nan 8.230 nan 0.000 0.432 39 A N 0.211 123.027 122.820 -0.008 0.000 1.940 39 A HA -0.253 4.069 4.320 0.002 0.000 0.219 39 A C 2.263 179.846 177.584 -0.001 0.000 1.176 39 A CA 1.764 53.800 52.037 -0.003 0.000 0.631 39 A CB -0.502 18.498 19.000 -0.001 0.000 0.814 39 A HN 0.600 nan 8.150 nan 0.000 0.446 40 Q N -0.468 119.331 119.800 -0.003 0.000 2.119 40 Q HA -0.126 4.216 4.340 0.002 0.000 0.201 40 Q C 2.159 178.158 176.000 -0.001 0.000 0.972 40 Q CA 1.325 57.127 55.803 -0.001 0.000 0.847 40 Q CB -0.248 28.489 28.738 -0.002 0.000 0.903 40 Q HN 0.647 nan 8.270 nan 0.000 0.433 41 R N 0.985 121.484 120.500 -0.002 0.000 2.073 41 R HA 0.014 4.355 4.340 0.002 0.000 0.229 41 R C 2.431 178.732 176.300 0.001 0.000 1.120 41 R CA 1.060 57.160 56.100 -0.000 0.000 0.967 41 R CB -0.484 29.816 30.300 -0.000 0.000 0.862 41 R HN 0.249 nan 8.270 nan 0.000 0.436 42 A N 1.572 124.393 122.820 0.001 0.000 2.024 42 A HA -0.135 4.187 4.320 0.002 0.000 0.220 42 A C 1.298 178.883 177.584 0.002 0.000 1.164 42 A CA 0.723 52.761 52.037 0.002 0.000 0.643 42 A CB -0.419 18.582 19.000 0.002 0.000 0.806 42 A HN 0.113 nan 8.150 nan 0.000 0.451 43 R N 0.984 121.485 120.500 0.002 0.000 3.400 43 R HA 0.018 4.359 4.340 0.002 0.000 0.194 43 R C -0.831 175.471 176.300 0.002 0.000 1.676 43 R CA 0.737 56.838 56.100 0.002 0.000 1.105 43 R CB -1.296 29.005 30.300 0.002 0.000 1.241 43 R HN 0.662 nan 8.270 nan 0.000 0.643 44 E N -0.768 119.433 120.200 0.002 0.000 2.332 44 E HA -0.077 4.275 4.350 0.002 0.000 0.320 44 E C -1.187 175.415 176.600 0.003 0.000 1.061 44 E CA 0.046 56.447 56.400 0.003 0.000 0.962 44 E CB -1.019 28.683 29.700 0.002 0.000 1.246 44 E HN 0.345 nan 8.360 nan 0.000 0.433 45 T N 0.479 115.035 114.554 0.003 0.000 2.887 45 T HA 0.260 4.612 4.350 0.002 0.000 0.288 45 T C 1.262 175.965 174.700 0.004 0.000 1.021 45 T CA -0.715 61.388 62.100 0.004 0.000 1.000 45 T CB 1.099 69.969 68.868 0.004 0.000 1.034 45 T HN 0.325 nan 8.240 nan 0.000 0.467 46 N N 1.207 119.909 118.700 0.004 0.000 2.300 46 N HA 0.137 4.878 4.740 0.002 0.000 0.179 46 N C 0.758 176.271 175.510 0.005 0.000 1.016 46 N CA 0.669 53.721 53.050 0.005 0.000 0.876 46 N CB -0.052 38.438 38.487 0.005 0.000 0.979 46 N HN 1.030 nan 8.380 nan 0.000 0.432 47 G N -0.481 108.322 108.800 0.006 0.000 2.957 47 G HA2 0.197 4.158 3.960 0.002 0.000 0.636 47 G HA3 0.197 4.158 3.960 0.002 0.000 0.636 47 G C -0.627 174.277 174.900 0.007 0.000 1.401 47 G CA 0.016 45.119 45.100 0.006 0.000 0.941 47 G HN 0.359 nan 8.290 nan 0.000 0.610 48 E N 0.568 120.773 120.200 0.008 0.000 3.407 48 E HA -0.179 4.173 4.350 0.002 0.000 0.176 48 E C 0.240 176.846 176.600 0.011 0.000 0.923 48 E CA 0.000 56.406 56.400 0.009 0.000 2.501 48 E CB -1.145 28.561 29.700 0.009 0.000 1.571 48 E HN 1.957 nan 8.360 nan 0.000 0.586 49 I N 1.922 122.499 120.570 0.010 0.000 7.533 49 I HA -0.174 3.997 4.170 0.002 0.000 0.126 49 I C -2.271 173.854 176.117 0.014 0.000 1.830 49 I CA 0.372 61.679 61.300 0.011 0.000 2.068 49 I CB -1.236 36.770 38.000 0.010 0.000 3.648 49 I HN 0.195 nan 8.210 nan 0.000 0.179 50 P HA -0.051 nan 4.420 nan 0.000 0.261 50 P C 0.587 177.900 177.300 0.022 0.000 1.165 50 P CA 0.369 63.481 63.100 0.019 0.000 0.759 50 P CB 0.583 32.293 31.700 0.018 0.000 0.772 51 M N 0.974 120.591 119.600 0.027 0.000 2.453 51 M HA 0.043 4.525 4.480 0.002 0.000 0.239 51 M C 1.304 177.629 176.300 0.041 0.000 1.151 51 M CA 0.409 55.729 55.300 0.035 0.000 0.989 51 M CB -1.468 31.156 32.600 0.039 0.000 1.548 51 M HN 0.729 nan 8.290 nan 0.000 0.479 52 T N 0.571 115.146 114.554 0.035 0.000 0.560 52 T HA -0.266 4.085 4.350 0.002 0.000 0.774 52 T C 0.653 175.381 174.700 0.046 0.000 0.992 52 T CA 1.872 63.994 62.100 0.037 0.000 4.074 52 T CB -0.811 68.079 68.868 0.037 0.000 2.302 52 T HN 0.518 nan 8.240 nan 0.000 0.398 53 D N 0.273 120.702 120.400 0.048 0.000 2.379 53 D HA 0.117 4.759 4.640 0.002 0.000 0.218 53 D C 2.329 178.674 176.300 0.075 0.000 1.006 53 D CA 1.264 55.298 54.000 0.057 0.000 0.893 53 D CB -0.771 40.058 40.800 0.048 0.000 1.019 53 D HN 0.527 nan 8.370 nan 0.000 0.503 54 V N 1.171 121.127 119.914 0.069 0.000 2.407 54 V HA -0.226 3.895 4.120 0.002 0.000 0.248 54 V C 2.680 178.846 176.094 0.120 0.000 1.055 54 V CA 1.460 63.809 62.300 0.081 0.000 1.049 54 V CB -0.511 31.351 31.823 0.065 0.000 0.662 54 V HN 0.199 nan 8.190 nan 0.000 0.455 55 M N -0.313 119.353 119.600 0.109 0.000 2.067 55 M HA -0.176 4.306 4.480 0.002 0.000 0.260 55 M C 2.186 178.582 176.300 0.160 0.000 1.069 55 M CA 1.838 57.215 55.300 0.127 0.000 1.117 55 M CB -1.149 31.501 32.600 0.083 0.000 1.334 55 M HN 0.302 nan 8.290 nan 0.000 0.407 56 K N 0.561 121.037 120.400 0.127 0.000 2.015 56 K HA -0.213 4.108 4.320 0.002 0.000 0.216 56 K C 2.053 178.765 176.600 0.186 0.000 1.052 56 K CA 1.794 58.156 56.287 0.126 0.000 0.937 56 K CB -0.308 32.246 32.500 0.091 0.000 0.719 56 K HN 0.325 nan 8.250 nan 0.000 0.446 57 K N 0.166 120.703 120.400 0.228 0.000 2.015 57 K HA -0.212 4.109 4.320 0.002 0.000 0.216 57 K C 2.495 179.440 176.600 0.574 0.000 1.052 57 K CA 2.331 58.870 56.287 0.420 0.000 0.937 57 K CB -0.719 31.996 32.500 0.358 0.000 0.719 57 K HN 0.449 nan 8.250 nan 0.000 0.446 58 T N -0.140 114.651 114.554 0.396 0.000 2.635 58 T HA -0.162 4.189 4.350 0.002 0.000 0.267 58 T C 2.129 177.298 174.700 0.782 0.000 1.040 58 T CA 1.751 64.143 62.100 0.488 0.000 1.156 58 T CB -0.943 68.457 68.868 0.887 0.000 0.863 58 T HN -0.012 nan 8.240 nan 0.000 0.430 59 V N 2.380 122.603 119.914 0.514 0.000 2.370 59 V HA -0.170 3.951 4.120 0.002 0.000 0.252 59 V C 3.207 179.467 176.094 0.277 0.000 1.068 59 V CA 1.866 64.376 62.300 0.350 0.000 1.061 59 V CB -1.551 30.380 31.823 0.180 0.000 0.656 59 V HN 0.784 nan 8.190 nan 0.000 0.455 60 A N -1.140 121.797 122.820 0.195 0.000 1.843 60 A HA -0.115 4.206 4.320 0.002 0.000 0.213 60 A C 2.041 179.622 177.584 -0.007 0.000 1.202 60 A CA 1.446 53.488 52.037 0.009 0.000 0.607 60 A CB -0.785 18.115 19.000 -0.167 0.000 0.847 60 A HN 0.514 nan 8.150 nan 0.000 0.445 61 Y N -0.958 119.381 120.300 0.064 0.000 2.165 61 Y HA -0.249 4.303 4.550 0.003 0.000 0.286 61 Y C 2.215 178.229 175.900 0.190 0.000 1.155 61 Y CA 1.734 59.901 58.100 0.111 0.000 1.164 61 Y CB -0.748 37.694 38.460 -0.030 0.000 0.978 61 Y HN 0.312 nan 8.280 nan 0.000 0.513 62 F N 0.337 120.498 119.950 0.352 0.000 2.095 62 F HA -0.242 4.287 4.527 0.003 0.000 0.298 62 F C 2.078 177.985 175.800 0.179 0.000 1.104 62 F CA 1.466 59.614 58.000 0.247 0.000 1.232 62 F CB -0.702 38.395 39.000 0.161 0.000 0.987 62 F HN 0.092 nan 8.300 nan 0.000 0.475 63 N N -0.043 118.828 118.700 0.286 0.000 2.270 63 N HA -0.083 4.658 4.740 0.002 0.000 0.181 63 N C 1.790 177.312 175.510 0.020 0.000 1.016 63 N CA 0.932 54.062 53.050 0.133 0.000 0.870 63 N CB -0.502 38.035 38.487 0.082 0.000 0.979 63 N HN 0.117 nan 8.380 nan 0.000 0.431 64 V N 0.066 119.934 119.914 -0.076 0.000 3.510 64 V HA 0.008 4.129 4.120 0.002 0.000 0.270 64 V C 0.185 175.921 176.094 -0.598 0.000 1.201 64 V CA 0.911 62.998 62.300 -0.355 0.000 1.166 64 V CB -0.720 30.787 31.823 -0.528 0.000 0.825 64 V HN 0.108 nan 8.190 nan 0.000 0.484 65 F N -0.381 119.589 119.950 0.033 0.000 2.815 65 F HA 0.530 5.058 4.527 0.003 0.000 0.323 65 F C 1.267 177.091 175.800 0.041 0.000 1.151 65 F CA -0.659 57.356 58.000 0.025 0.000 1.191 65 F CB 0.019 39.034 39.000 0.024 0.000 1.069 65 F HN -0.031 nan 8.300 nan 0.000 0.514 66 A N 0.742 123.656 122.820 0.157 0.000 3.017 66 A HA 0.091 4.413 4.320 0.002 0.000 0.283 66 A C 1.547 179.160 177.584 0.048 0.000 1.892 66 A CA 0.043 52.159 52.037 0.132 0.000 1.469 66 A CB -0.623 18.436 19.000 0.098 0.000 0.999 66 A HN 0.463 nan 8.150 nan 0.000 0.605 67 R N 0.233 120.749 120.500 0.027 0.000 2.343 67 R HA 0.123 4.464 4.340 0.002 0.000 0.202 67 R C -0.978 174.911 176.300 -0.685 0.000 1.023 67 R CA 0.698 56.641 56.100 -0.262 0.000 1.084 67 R CB -0.100 30.075 30.300 -0.208 0.000 0.956 67 R HN 0.632 nan 8.270 nan 0.000 0.478 68 F N -0.609 119.382 119.950 0.069 0.000 2.791 68 F HA 0.118 4.646 4.527 0.001 0.000 0.420 68 F C -0.567 175.267 175.800 0.058 0.000 1.265 68 F CA -0.996 57.038 58.000 0.057 0.000 1.110 68 F CB 0.330 39.356 39.000 0.044 0.000 2.417 68 F HN -0.254 nan 8.300 nan 0.000 0.502 69 K N 1.998 122.495 120.400 0.161 0.000 2.256 69 K HA 0.214 4.535 4.320 0.002 0.000 0.213 69 K C 0.080 176.758 176.600 0.129 0.000 1.182 69 K CA 0.430 56.791 56.287 0.123 0.000 1.224 69 K CB -0.702 31.844 32.500 0.076 0.000 1.197 69 K HN 0.468 nan 8.250 nan 0.000 0.223 70 T N -4.163 110.482 114.554 0.151 0.000 2.843 70 T HA 0.317 4.669 4.350 0.002 0.000 0.337 70 T C 0.388 175.168 174.700 0.133 0.000 1.754 70 T CA -0.581 61.597 62.100 0.130 0.000 1.052 70 T CB 1.165 70.114 68.868 0.136 0.000 1.588 70 T HN 0.048 nan 8.240 nan 0.000 0.493 71 A N 0.075 122.973 122.820 0.129 0.000 2.072 71 A HA 0.200 4.522 4.320 0.002 0.000 0.216 71 A C 1.686 179.470 177.584 0.333 0.000 1.156 71 A CA 1.187 53.336 52.037 0.188 0.000 0.701 71 A CB -0.640 18.455 19.000 0.158 0.000 0.816 71 A HN 0.885 nan 8.150 nan 0.000 0.458 72 E N -0.160 120.169 120.200 0.214 0.000 2.216 72 E HA 0.212 4.564 4.350 0.002 0.000 0.192 72 E C 2.148 178.843 176.600 0.158 0.000 0.973 72 E CA 0.534 57.062 56.400 0.214 0.000 0.851 72 E CB -0.237 29.491 29.700 0.046 0.000 0.804 72 E HN 0.492 nan 8.360 nan 0.000 0.477 73 A N 1.716 124.603 122.820 0.111 0.000 1.903 73 A HA -0.298 4.023 4.320 0.002 0.000 0.219 73 A C 2.514 179.856 177.584 -0.402 0.000 1.191 73 A CA 2.637 54.709 52.037 0.058 0.000 0.638 73 A CB -1.547 17.688 19.000 0.392 0.000 0.823 73 A HN 0.426 nan 8.150 nan 0.000 0.451 74 T N -2.960 111.406 114.554 -0.313 0.000 2.684 74 T HA -0.255 4.097 4.350 0.002 0.000 0.267 74 T C 1.777 176.215 174.700 -0.435 0.000 1.036 74 T CA 1.740 63.543 62.100 -0.495 0.000 1.148 74 T CB -0.771 67.881 68.868 -0.360 0.000 0.863 74 T HN 0.493 nan 8.240 nan 0.000 0.436 75 Y N 2.211 122.384 120.300 -0.211 0.000 2.181 75 Y HA 0.125 4.677 4.550 0.002 0.000 0.288 75 Y C 3.172 178.967 175.900 -0.174 0.000 1.146 75 Y CA 0.774 58.782 58.100 -0.154 0.000 1.164 75 Y CB -0.989 37.410 38.460 -0.101 0.000 0.982 75 Y HN 0.335 nan 8.280 nan 0.000 0.515 76 A N -0.789 122.007 122.820 -0.040 0.000 1.883 76 A HA -0.279 4.043 4.320 0.002 0.000 0.217 76 A C 2.439 179.932 177.584 -0.151 0.000 1.186 76 A CA 1.800 53.784 52.037 -0.089 0.000 0.624 76 A CB -1.625 17.325 19.000 -0.083 0.000 0.822 76 A HN 0.667 nan 8.150 nan 0.000 0.444 77 C N -0.410 118.683 119.300 -0.346 0.000 2.413 77 C HA -0.146 4.315 4.460 0.002 0.000 0.276 77 C C 2.638 177.523 174.990 -0.175 0.000 1.236 77 C CA 1.686 60.500 59.018 -0.339 0.000 1.735 77 C CB -1.263 26.013 27.740 -0.772 0.000 2.031 77 C HN 0.760 nan 8.230 nan 0.000 0.474 78 E N -0.041 120.046 120.200 -0.188 0.000 2.058 78 E HA -0.245 4.106 4.350 0.002 0.000 0.194 78 E C 2.435 179.002 176.600 -0.055 0.000 0.997 78 E CA 1.351 57.684 56.400 -0.111 0.000 0.801 78 E CB -0.202 29.425 29.700 -0.121 0.000 0.746 78 E HN 0.636 nan 8.360 nan 0.000 0.450 79 R N 0.120 120.594 120.500 -0.044 0.000 2.083 79 R HA -0.145 4.197 4.340 0.002 0.000 0.237 79 R C 2.562 178.852 176.300 -0.017 0.000 1.137 79 R CA 1.701 57.789 56.100 -0.020 0.000 0.951 79 R CB -0.432 29.858 30.300 -0.016 0.000 0.851 79 R HN 0.311 nan 8.270 nan 0.000 0.434 80 I N 1.075 121.631 120.570 -0.024 0.000 2.163 80 I HA -0.274 3.898 4.170 0.002 0.000 0.243 80 I C 1.671 177.788 176.117 -0.000 0.000 1.085 80 I CA 1.135 62.431 61.300 -0.006 0.000 1.347 80 I CB -0.335 37.669 38.000 0.006 0.000 1.044 80 I HN 0.056 nan 8.210 nan 0.000 0.408 81 L N -0.660 120.558 121.223 -0.008 0.000 2.491 81 L HA 0.208 4.549 4.340 0.002 0.000 0.158 81 L C 1.508 178.384 176.870 0.009 0.000 1.029 81 L CA 0.951 55.791 54.840 0.000 0.000 1.656 81 L CB -0.695 41.359 42.059 -0.007 0.000 2.075 81 L HN 0.409 nan 8.230 nan 0.000 0.484 82 G N -1.943 106.867 108.800 0.016 0.000 1.828 82 G HA2 -0.181 3.780 3.960 0.002 0.000 0.128 82 G HA3 -0.181 3.780 3.960 0.002 0.000 0.128 82 G C -0.539 174.387 174.900 0.043 0.000 2.299 82 G CA -0.480 44.635 45.100 0.024 0.000 1.389 82 G HN 0.415 nan 8.290 nan 0.000 0.437 83 N N 2.752 121.494 118.700 0.071 0.000 2.374 83 N HA 0.110 4.852 4.740 0.002 0.000 0.269 83 N C 1.675 177.272 175.510 0.147 0.000 1.310 83 N CA 0.815 53.933 53.050 0.114 0.000 0.877 83 N CB 1.242 39.849 38.487 0.201 0.000 1.096 83 N HN 0.895 nan 8.380 nan 0.000 0.484 84 R N 2.825 123.376 120.500 0.084 0.000 2.147 84 R HA -0.223 4.119 4.340 0.002 0.000 0.225 84 R C 0.409 176.815 176.300 0.178 0.000 1.120 84 R CA 1.602 57.749 56.100 0.078 0.000 0.891 84 R CB -0.370 29.936 30.300 0.009 0.000 0.822 84 R HN 0.470 nan 8.270 nan 0.000 0.433 85 F N -1.667 118.182 119.950 -0.169 0.000 2.522 85 F HA -0.308 4.221 4.527 0.002 0.000 0.726 85 F C -0.004 175.343 175.800 -0.756 0.000 0.486 85 F CA 2.193 59.989 58.000 -0.341 0.000 0.817 85 F CB -0.715 38.221 39.000 -0.107 0.000 1.661 85 F HN 0.556 nan 8.300 nan 0.000 0.273 86 H N 0.097 119.337 119.070 0.284 0.000 3.291 86 H HA 0.230 4.788 4.556 0.002 0.000 0.376 86 H C 0.532 175.975 175.328 0.191 0.000 1.598 86 H CA 0.010 56.184 56.048 0.211 0.000 1.599 86 H CB 0.520 30.427 29.762 0.242 0.000 2.255 86 H HN 0.230 nan 8.280 nan 0.000 0.686 87 K N 0.296 120.830 120.400 0.223 0.000 2.163 87 K HA -0.343 3.979 4.320 0.002 0.000 0.222 87 K C 1.579 178.295 176.600 0.194 0.000 0.990 87 K CA 2.497 58.887 56.287 0.173 0.000 0.959 87 K CB -0.743 31.850 32.500 0.156 0.000 0.882 87 K HN 0.263 nan 8.250 nan 0.000 0.472 88 F N 2.331 122.347 119.950 0.109 0.000 2.027 88 F HA -0.253 4.275 4.527 0.003 0.000 0.297 88 F C 2.490 178.332 175.800 0.071 0.000 1.129 88 F CA 2.174 60.219 58.000 0.076 0.000 1.195 88 F CB -0.423 38.614 39.000 0.063 0.000 0.960 88 F HN 0.171 nan 8.300 nan 0.000 0.485 89 E N -0.141 120.179 120.200 0.200 0.000 2.086 89 E HA -0.302 4.050 4.350 0.002 0.000 0.200 89 E C 2.296 178.868 176.600 -0.047 0.000 1.012 89 E CA 1.776 58.210 56.400 0.058 0.000 0.812 89 E CB -0.277 29.550 29.700 0.212 0.000 0.743 89 E HN 0.472 nan 8.360 nan 0.000 0.453 90 R N 0.375 120.888 120.500 0.022 0.000 2.096 90 R HA -0.161 4.180 4.340 0.002 0.000 0.229 90 R C 2.493 178.759 176.300 -0.057 0.000 1.134 90 R CA 1.414 57.511 56.100 -0.005 0.000 0.917 90 R CB -0.567 29.755 30.300 0.038 0.000 0.832 90 R HN 0.157 nan 8.270 nan 0.000 0.430 91 A N 0.980 123.756 122.820 -0.073 0.000 1.986 91 A HA -0.213 4.109 4.320 0.002 0.000 0.220 91 A C 2.080 179.562 177.584 -0.169 0.000 1.171 91 A CA 1.357 53.336 52.037 -0.096 0.000 0.640 91 A CB -0.347 18.603 19.000 -0.084 0.000 0.811 91 A HN 0.279 nan 8.150 nan 0.000 0.451 92 Q N -0.306 119.316 119.800 -0.297 0.000 2.079 92 Q HA -0.031 4.310 4.340 0.002 0.000 0.200 92 Q C 2.176 178.070 176.000 -0.177 0.000 0.974 92 Q CA 1.195 56.795 55.803 -0.338 0.000 0.840 92 Q CB -0.510 27.897 28.738 -0.552 0.000 0.898 92 Q HN 0.736 nan 8.270 nan 0.000 0.430 93 L N -0.487 120.660 121.223 -0.127 0.000 2.141 93 L HA -0.081 4.261 4.340 0.002 0.000 0.209 93 L C 2.063 178.913 176.870 -0.034 0.000 1.094 93 L CA 1.184 55.981 54.840 -0.071 0.000 0.763 93 L CB -0.556 41.466 42.059 -0.062 0.000 0.908 93 L HN 0.248 nan 8.230 nan 0.000 0.437 94 G N -1.305 107.483 108.800 -0.020 0.000 2.985 94 G HA2 -0.080 3.881 3.960 0.002 0.000 0.209 94 G HA3 -0.080 3.881 3.960 0.002 0.000 0.209 94 G C 1.414 176.335 174.900 0.035 0.000 1.165 94 G CA 0.847 45.973 45.100 0.044 0.000 0.776 94 G HN 0.426 nan 8.290 nan 0.000 0.541 95 T N -1.497 113.038 114.554 -0.031 0.000 3.015 95 T HA 0.304 4.656 4.350 0.002 0.000 0.250 95 T C 2.044 176.709 174.700 -0.059 0.000 1.057 95 T CA -0.151 61.915 62.100 -0.057 0.000 1.066 95 T CB 0.129 68.922 68.868 -0.125 0.000 0.959 95 T HN 0.065 nan 8.240 nan 0.000 0.488 96 L N 1.072 122.263 121.223 -0.054 0.000 2.208 96 L HA 0.318 4.659 4.340 0.002 0.000 0.196 96 L C 0.783 177.646 176.870 -0.013 0.000 1.130 96 L CA 0.356 55.175 54.840 -0.035 0.000 0.791 96 L CB -1.003 41.029 42.059 -0.045 0.000 0.969 96 L HN 0.469 nan 8.230 nan 0.000 0.468 97 C N -0.823 118.469 119.300 -0.015 0.000 0.168 97 C HA -0.092 4.370 4.460 0.002 0.000 0.017 97 C C 0.484 175.470 174.990 -0.006 0.000 0.171 97 C CA -1.811 57.202 59.018 -0.008 0.000 0.499 97 C CB -2.445 25.286 27.740 -0.015 0.000 3.212 97 C HN 0.906 nan 8.230 nan 0.000 1.118 98 C N 0.600 119.897 119.300 -0.004 0.000 1.042 98 C HA 0.212 4.673 4.460 0.002 0.000 0.168 98 C C 0.339 175.326 174.990 -0.004 0.000 0.436 98 C CA 0.796 59.812 59.018 -0.003 0.000 2.417 98 C CB -2.233 25.506 27.740 -0.002 0.000 2.598 98 C HN 1.403 nan 8.230 nan 0.000 0.793 99 E N -0.191 120.006 120.200 -0.004 0.000 1.964 99 E HA 0.028 4.379 4.350 0.002 0.000 0.242 99 E C 0.017 176.616 176.600 -0.002 0.000 1.079 99 E CA -0.187 56.213 56.400 -0.001 0.000 1.600 99 E CB 0.017 29.717 29.700 0.000 0.000 3.831 99 E HN 0.790 nan 8.360 nan 0.000 0.963 100 D N 0.009 120.408 120.400 -0.002 0.000 2.387 100 D HA 0.374 5.016 4.640 0.002 0.000 0.251 100 D C 0.750 177.047 176.300 -0.004 0.000 1.141 100 D CA 0.602 54.602 54.000 -0.002 0.000 0.987 100 D CB 1.355 42.155 40.800 -0.000 0.000 1.116 100 D HN 0.219 nan 8.370 nan 0.000 0.491 101 A N 1.106 123.924 122.820 -0.004 0.000 1.828 101 A HA -0.196 4.125 4.320 0.002 0.000 0.215 101 A C 1.833 179.415 177.584 -0.003 0.000 1.203 101 A CA 1.603 53.636 52.037 -0.006 0.000 0.614 101 A CB -0.770 18.228 19.000 -0.003 0.000 0.844 101 A HN 0.600 nan 8.150 nan 0.000 0.445 102 E N -0.465 119.735 120.200 0.000 0.000 2.197 102 E HA -0.278 4.073 4.350 0.002 0.000 0.205 102 E C 1.911 178.511 176.600 0.001 0.000 1.029 102 E CA 1.871 58.273 56.400 0.002 0.000 0.828 102 E CB -0.217 29.485 29.700 0.003 0.000 0.737 102 E HN 0.794 nan 8.360 nan 0.000 0.464 103 E N -0.734 119.465 120.200 -0.001 0.000 2.106 103 E HA -0.157 4.194 4.350 0.002 0.000 0.192 103 E C 1.966 178.563 176.600 -0.004 0.000 0.984 103 E CA 0.841 57.240 56.400 -0.001 0.000 0.806 103 E CB -0.105 29.594 29.700 -0.002 0.000 0.750 103 E HN 0.288 nan 8.360 nan 0.000 0.458 104 A N 1.595 124.410 122.820 -0.008 0.000 1.865 104 A HA -0.209 4.112 4.320 0.002 0.000 0.217 104 A C 2.194 179.775 177.584 -0.005 0.000 1.191 104 A CA 1.608 53.637 52.037 -0.013 0.000 0.623 104 A CB -0.525 18.461 19.000 -0.024 0.000 0.826 104 A HN 0.190 nan 8.150 nan 0.000 0.444 105 R N -0.674 119.825 120.500 -0.001 0.000 2.083 105 R HA -0.135 4.206 4.340 0.002 0.000 0.237 105 R C 2.593 178.900 176.300 0.011 0.000 1.137 105 R CA 2.082 58.187 56.100 0.008 0.000 0.951 105 R CB -1.015 29.291 30.300 0.010 0.000 0.851 105 R HN 0.803 nan 8.270 nan 0.000 0.434 106 T N 0.153 114.712 114.554 0.008 0.000 2.635 106 T HA -0.172 4.179 4.350 0.002 0.000 0.267 106 T C 2.039 176.746 174.700 0.012 0.000 1.040 106 T CA 1.387 63.492 62.100 0.009 0.000 1.156 106 T CB -0.526 68.346 68.868 0.006 0.000 0.863 106 T HN 0.148 nan 8.240 nan 0.000 0.430 107 L N 0.010 121.239 121.223 0.010 0.000 2.056 107 L HA 0.263 4.605 4.340 0.002 0.000 0.207 107 L C 1.249 178.137 176.870 0.030 0.000 1.078 107 L CA 1.062 55.910 54.840 0.013 0.000 0.749 107 L CB -0.273 41.786 42.059 -0.000 0.000 0.901 107 L HN 0.308 nan 8.230 nan 0.000 0.433 108 I N 0.813 121.400 120.570 0.028 0.000 2.697 108 I HA 0.135 4.307 4.170 0.002 0.000 0.279 108 I C -1.496 174.644 176.117 0.040 0.000 1.171 108 I CA -1.286 60.044 61.300 0.051 0.000 1.135 108 I CB 1.273 39.302 38.000 0.048 0.000 1.445 108 I HN -0.115 nan 8.210 nan 0.000 0.541 109 P HA -0.188 nan 4.420 nan 0.000 0.221 109 P C 1.419 178.734 177.300 0.025 0.000 1.145 109 P CA 1.236 64.350 63.100 0.024 0.000 0.795 109 P CB 0.110 31.820 31.700 0.017 0.000 0.775 110 S N -0.888 114.828 115.700 0.027 0.000 2.547 110 S HA -0.037 4.435 4.470 0.002 0.000 0.235 110 S C 1.858 176.486 174.600 0.047 0.000 0.980 110 S CA 0.450 58.656 58.200 0.010 0.000 0.941 110 S CB -1.422 61.762 63.200 -0.027 0.000 0.763 110 S HN 0.135 nan 8.310 nan 0.000 0.532 111 L N 0.552 121.812 121.223 0.061 0.000 2.418 111 L HA 0.177 4.519 4.340 0.002 0.000 0.218 111 L C 2.629 179.549 176.870 0.084 0.000 1.125 111 L CA 0.282 55.172 54.840 0.083 0.000 0.835 111 L CB -1.171 40.906 42.059 0.029 0.000 0.953 111 L HN 0.432 nan 8.230 nan 0.000 0.454 112 A N 1.561 124.416 122.820 0.059 0.000 2.670 112 A HA -0.353 3.969 4.320 0.002 0.000 0.276 112 A C 1.207 178.832 177.584 0.068 0.000 1.338 112 A CA 2.558 54.626 52.037 0.052 0.000 1.103 112 A CB -1.018 18.009 19.000 0.045 0.000 0.491 112 A HN 0.516 nan 8.150 nan 0.000 0.413 113 N N 0.165 118.912 118.700 0.078 0.000 2.597 113 N HA 0.195 4.936 4.740 0.002 0.000 0.269 113 N C 0.759 176.351 175.510 0.137 0.000 1.204 113 N CA 0.074 53.176 53.050 0.087 0.000 0.947 113 N CB 0.715 39.241 38.487 0.065 0.000 1.258 113 N HN 0.397 nan 8.380 nan 0.000 0.508 114 K N -0.142 120.376 120.400 0.197 0.000 2.141 114 K HA 0.292 4.614 4.320 0.002 0.000 0.202 114 K C 0.737 177.606 176.600 0.449 0.000 1.045 114 K CA 0.742 57.261 56.287 0.386 0.000 0.971 114 K CB 0.866 33.704 32.500 0.563 0.000 0.795 114 K HN 0.174 nan 8.250 nan 0.000 0.459 115 I N 0.687 121.386 120.570 0.216 0.000 2.934 115 I HA 0.148 4.320 4.170 0.002 0.000 0.306 115 I C -0.126 176.027 176.117 0.060 0.000 1.110 115 I CA -0.977 60.399 61.300 0.127 0.000 1.019 115 I CB 2.146 40.072 38.000 -0.122 0.000 1.227 115 I HN -0.126 nan 8.210 nan 0.000 0.434 116 D N 1.455 121.886 120.400 0.051 0.000 2.233 116 D HA 0.132 4.774 4.640 0.002 0.000 0.281 116 D C 0.001 176.308 176.300 0.011 0.000 1.175 116 D CA 0.105 54.125 54.000 0.034 0.000 1.034 116 D CB 0.517 41.338 40.800 0.036 0.000 1.133 116 D HN 0.454 nan 8.370 nan 0.000 0.519 117 D N -1.129 119.277 120.400 0.011 0.000 3.074 117 D HA 0.020 4.662 4.640 0.002 0.000 0.227 117 D C 1.807 178.109 176.300 0.004 0.000 1.553 117 D CA 0.019 54.022 54.000 0.003 0.000 1.347 117 D CB -0.634 40.170 40.800 0.007 0.000 1.021 117 D HN 0.233 nan 8.370 nan 0.000 0.260 118 Q N 0.603 120.408 119.800 0.009 0.000 2.195 118 Q HA -0.303 4.039 4.340 0.002 0.000 0.220 118 Q C 1.741 177.746 176.000 0.009 0.000 1.070 118 Q CA 2.200 58.009 55.803 0.010 0.000 0.945 118 Q CB -0.324 28.422 28.738 0.013 0.000 1.085 118 Q HN 0.208 nan 8.270 nan 0.000 0.452 119 N N 0.096 118.802 118.700 0.009 0.000 2.037 119 N HA -0.181 4.560 4.740 0.002 0.000 0.196 119 N C 1.874 177.383 175.510 -0.002 0.000 1.034 119 N CA 1.396 54.450 53.050 0.007 0.000 0.861 119 N CB -0.551 37.941 38.487 0.009 0.000 1.039 119 N HN 0.256 nan 8.380 nan 0.000 0.427 120 L N 1.328 122.544 121.223 -0.013 0.000 1.990 120 L HA -0.268 4.073 4.340 0.002 0.000 0.213 120 L C 2.486 179.352 176.870 -0.006 0.000 1.072 120 L CA 1.514 56.342 54.840 -0.021 0.000 0.755 120 L CB -0.675 41.367 42.059 -0.029 0.000 0.889 120 L HN 0.259 nan 8.230 nan 0.000 0.432 121 Q N -0.232 119.568 119.800 -0.000 0.000 2.077 121 Q HA -0.210 4.132 4.340 0.002 0.000 0.206 121 Q C 2.322 178.329 176.000 0.013 0.000 0.989 121 Q CA 1.663 57.470 55.803 0.006 0.000 0.853 121 Q CB -0.610 28.133 28.738 0.007 0.000 0.907 121 Q HN 0.664 nan 8.270 nan 0.000 0.418 122 G N 0.939 109.748 108.800 0.014 0.000 2.442 122 G HA2 -0.239 3.723 3.960 0.002 0.000 0.219 122 G HA3 -0.239 3.723 3.960 0.002 0.000 0.219 122 G C 1.400 176.315 174.900 0.026 0.000 1.141 122 G CA 0.846 45.958 45.100 0.021 0.000 0.763 122 G HN 0.248 nan 8.290 nan 0.000 0.554 123 I N -0.083 120.498 120.570 0.019 0.000 2.252 123 I HA -0.086 4.085 4.170 0.002 0.000 0.245 123 I C 2.532 178.669 176.117 0.034 0.000 1.102 123 I CA 0.421 61.736 61.300 0.024 0.000 1.385 123 I CB -0.189 37.817 38.000 0.009 0.000 1.064 123 I HN 0.161 nan 8.210 nan 0.000 0.414 124 L N 0.914 122.152 121.223 0.025 0.000 2.046 124 L HA -0.246 4.096 4.340 0.002 0.000 0.208 124 L C 1.950 178.843 176.870 0.039 0.000 1.077 124 L CA 2.029 56.885 54.840 0.027 0.000 0.747 124 L CB -0.797 41.270 42.059 0.014 0.000 0.896 124 L HN 0.193 nan 8.230 nan 0.000 0.432 125 D N -0.246 120.177 120.400 0.039 0.000 2.123 125 D HA -0.200 4.442 4.640 0.002 0.000 0.196 125 D C 2.051 178.397 176.300 0.078 0.000 0.992 125 D CA 1.599 55.628 54.000 0.049 0.000 0.833 125 D CB -0.089 40.737 40.800 0.043 0.000 0.954 125 D HN 0.567 nan 8.370 nan 0.000 0.455 126 E N 0.244 120.492 120.200 0.080 0.000 2.106 126 E HA -0.092 4.260 4.350 0.002 0.000 0.192 126 E C 2.373 179.051 176.600 0.130 0.000 0.984 126 E CA 0.443 56.905 56.400 0.104 0.000 0.806 126 E CB -0.074 29.671 29.700 0.075 0.000 0.750 126 E HN 0.277 nan 8.360 nan 0.000 0.458 127 L N 1.119 122.409 121.223 0.111 0.000 2.027 127 L HA -0.167 4.174 4.340 0.002 0.000 0.206 127 L C 2.782 179.710 176.870 0.097 0.000 1.074 127 L CA 1.351 56.265 54.840 0.123 0.000 0.745 127 L CB -0.715 41.400 42.059 0.093 0.000 0.898 127 L HN 0.174 nan 8.230 nan 0.000 0.433 128 S N -0.680 115.063 115.700 0.072 0.000 2.383 128 S HA -0.236 4.236 4.470 0.002 0.000 0.229 128 S C 2.041 176.693 174.600 0.087 0.000 1.030 128 S CA 1.762 59.993 58.200 0.051 0.000 1.002 128 S CB -1.158 62.062 63.200 0.033 0.000 0.829 128 S HN 0.613 nan 8.310 nan 0.000 0.467 129 T N 0.063 114.711 114.554 0.156 0.000 2.985 129 T HA 0.211 4.563 4.350 0.002 0.000 0.266 129 T C 1.779 176.826 174.700 0.578 0.000 1.076 129 T CA 0.713 62.974 62.100 0.267 0.000 1.135 129 T CB -0.621 68.462 68.868 0.359 0.000 0.890 129 T HN 0.380 nan 8.240 nan 0.000 0.480 130 L N 0.108 121.558 121.223 0.380 0.000 2.072 130 L HA 0.211 4.552 4.340 0.002 0.000 0.205 130 L C 3.103 180.123 176.870 0.250 0.000 1.079 130 L CA 0.886 55.916 54.840 0.316 0.000 0.752 130 L CB -0.455 41.770 42.059 0.276 0.000 0.906 130 L HN 0.108 nan 8.230 nan 0.000 0.436 131 R N 0.473 121.042 120.500 0.115 0.000 2.417 131 R HA -0.121 4.220 4.340 0.002 0.000 0.220 131 R C -0.265 176.074 176.300 0.066 0.000 1.128 131 R CA 0.725 56.827 56.100 0.003 0.000 1.048 131 R CB 0.102 30.369 30.300 -0.056 0.000 0.835 131 R HN 0.017 nan 8.270 nan 0.000 0.483 132 K N -0.844 119.652 120.400 0.160 0.000 1.238 132 K HA -0.128 4.194 4.320 0.002 0.000 1.024 132 K C -0.451 176.178 176.600 0.049 0.000 0.671 132 K CA -0.068 56.303 56.287 0.140 0.000 0.808 132 K CB -1.015 31.519 32.500 0.057 0.000 3.370 132 K HN -0.084 nan 8.250 nan 0.000 0.156 133 F N 1.634 121.597 119.950 0.022 0.000 3.428 133 F HA -0.457 4.071 4.527 0.001 0.000 0.280 133 F C 2.168 177.990 175.800 0.038 0.000 1.485 133 F CA 2.811 60.831 58.000 0.034 0.000 1.624 133 F CB -0.939 38.090 39.000 0.048 0.000 0.608 133 F HN 0.841 nan 8.300 nan 0.000 0.474 134 Q N 0.483 120.475 119.800 0.320 0.000 2.296 134 Q HA -0.316 4.026 4.340 0.002 0.000 0.221 134 Q C -0.505 175.584 176.000 0.147 0.000 0.802 134 Q CA 1.835 57.751 55.803 0.188 0.000 1.355 134 Q CB -1.522 27.292 28.738 0.127 0.000 1.820 134 Q HN 0.805 nan 8.270 nan 0.000 0.594 135 D N 0.000 120.501 120.400 0.168 0.000 6.856 135 D HA 0.000 4.641 4.640 0.002 0.000 0.175 135 D CA 0.000 54.072 54.000 0.120 0.000 0.868 135 D CB 0.000 40.858 40.800 0.096 0.000 0.688 135 D HN 0.000 nan 8.370 nan 0.000 0.683