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 2gmi_1_B DATA FIRST_RESID 3 DATA SEQUENCE KVPRNFRLLE ELEKGEKGFG PESCSYGLAD SDDITMTKWN GTILGPPHSN DATA SEQUENCE HENRIYSLSI DCGPNYPDSP PKVTFISKIN LPCVNPTTGE VQTDFHTLRD DATA SEQUENCE WKRAYTMETL LLDLRKEMAT PANKKLRQPK EGETF 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.619 176.600 0.032 0.000 0.988 3 K CA 0.000 56.295 56.287 0.013 0.000 0.838 3 K CB 0.000 32.505 32.500 0.008 0.000 1.064 4 V N 4.456 124.393 119.914 0.039 0.000 2.446 4 V HA 0.185 4.311 4.120 0.010 0.000 0.276 4 V C -1.941 174.226 176.094 0.122 0.000 1.030 4 V CA -0.758 61.588 62.300 0.077 0.000 1.033 4 V CB 0.248 32.117 31.823 0.076 0.000 0.993 4 V HN 0.161 nan 8.190 nan 0.000 0.477 5 P HA 0.027 nan 4.420 nan 0.000 0.265 5 P C 0.929 178.336 177.300 0.178 0.000 1.187 5 P CA -0.046 63.169 63.100 0.193 0.000 0.766 5 P CB 0.496 32.370 31.700 0.291 0.000 0.820 6 R N 3.505 124.079 120.500 0.123 0.000 2.113 6 R HA -0.278 4.068 4.340 0.010 0.000 0.244 6 R C 1.479 177.857 176.300 0.130 0.000 1.142 6 R CA 2.487 58.667 56.100 0.133 0.000 0.953 6 R CB -0.561 29.811 30.300 0.121 0.000 0.860 6 R HN 0.521 nan 8.270 nan 0.000 0.438 7 N N -0.947 117.772 118.700 0.032 0.000 2.069 7 N HA -0.184 4.562 4.740 0.010 0.000 0.191 7 N C 1.623 177.045 175.510 -0.147 0.000 1.031 7 N CA 1.643 54.629 53.050 -0.107 0.000 0.852 7 N CB -0.228 38.074 38.487 -0.309 0.000 1.018 7 N HN 0.151 nan 8.380 nan 0.000 0.423 8 F N 1.020 121.037 119.950 0.112 0.000 2.259 8 F HA 0.036 4.569 4.527 0.010 0.000 0.298 8 F C 2.504 178.380 175.800 0.128 0.000 1.088 8 F CA 0.556 58.620 58.000 0.108 0.000 1.358 8 F CB -0.151 38.895 39.000 0.077 0.000 1.040 8 F HN -0.077 nan 8.300 nan 0.000 0.505 9 R N 0.912 121.574 120.500 0.271 0.000 2.073 9 R HA -0.098 4.248 4.340 0.010 0.000 0.234 9 R C 2.206 178.659 176.300 0.256 0.000 1.134 9 R CA 1.339 57.573 56.100 0.224 0.000 0.952 9 R CB -1.037 29.364 30.300 0.168 0.000 0.850 9 R HN 0.306 nan 8.270 nan 0.000 0.433 10 L N 0.425 121.815 121.223 0.278 0.000 2.046 10 L HA -0.181 4.165 4.340 0.010 0.000 0.208 10 L C 2.487 179.594 176.870 0.395 0.000 1.077 10 L CA 1.092 56.141 54.840 0.349 0.000 0.747 10 L CB -0.411 41.877 42.059 0.381 0.000 0.896 10 L HN 0.158 nan 8.230 nan 0.000 0.432 11 L N -0.553 120.831 121.223 0.268 0.000 2.083 11 L HA -0.222 4.124 4.340 0.010 0.000 0.209 11 L C 2.586 179.616 176.870 0.268 0.000 1.083 11 L CA 1.140 56.121 54.840 0.234 0.000 0.752 11 L CB -0.427 41.735 42.059 0.172 0.000 0.899 11 L HN 0.337 nan 8.230 nan 0.000 0.433 12 E N 0.478 120.840 120.200 0.271 0.000 2.031 12 E HA -0.247 4.110 4.350 0.010 0.000 0.193 12 E C 1.968 178.732 176.600 0.274 0.000 0.994 12 E CA 1.443 57.989 56.400 0.245 0.000 0.800 12 E CB 0.084 29.911 29.700 0.212 0.000 0.752 12 E HN 0.501 nan 8.360 nan 0.000 0.447 13 E N 0.192 120.572 120.200 0.300 0.000 2.204 13 E HA -0.175 4.181 4.350 0.010 0.000 0.194 13 E C 2.133 179.042 176.600 0.515 0.000 0.989 13 E CA 0.409 57.021 56.400 0.353 0.000 0.824 13 E CB -0.030 29.790 29.700 0.200 0.000 0.756 13 E HN 0.214 nan 8.360 nan 0.000 0.477 14 L N 1.692 123.234 121.223 0.532 0.000 2.093 14 L HA -0.162 4.184 4.340 0.010 0.000 0.208 14 L C 2.043 179.053 176.870 0.233 0.000 1.085 14 L CA 1.737 56.840 54.840 0.439 0.000 0.755 14 L CB -0.215 42.007 42.059 0.272 0.000 0.904 14 L HN -0.016 nan 8.230 nan 0.000 0.435 15 E N 0.134 120.470 120.200 0.226 0.000 2.023 15 E HA -0.270 4.086 4.350 0.010 0.000 0.196 15 E C 2.152 178.844 176.600 0.154 0.000 1.003 15 E CA 1.708 58.218 56.400 0.182 0.000 0.809 15 E CB -0.212 29.636 29.700 0.246 0.000 0.755 15 E HN 0.552 nan 8.360 nan 0.000 0.449 16 K N -0.092 120.479 120.400 0.285 0.000 2.074 16 K HA -0.148 4.178 4.320 0.010 0.000 0.209 16 K C 2.224 178.823 176.600 -0.001 0.000 1.048 16 K CA 1.298 57.767 56.287 0.302 0.000 0.926 16 K CB -0.383 32.360 32.500 0.405 0.000 0.713 16 K HN 0.168 nan 8.250 nan 0.000 0.444 17 G N 1.294 110.071 108.800 -0.038 0.000 2.408 17 G HA2 -0.235 3.732 3.960 0.010 0.000 0.217 17 G HA3 -0.235 3.732 3.960 0.010 0.000 0.217 17 G C 1.172 175.889 174.900 -0.305 0.000 1.150 17 G CA 0.552 45.380 45.100 -0.454 0.000 0.776 17 G HN 0.325 nan 8.290 nan 0.000 0.542 18 E N 0.028 120.120 120.200 -0.179 0.000 2.230 18 E HA 0.016 4.372 4.350 0.010 0.000 0.192 18 E C 1.580 178.020 176.600 -0.266 0.000 0.987 18 E CA 0.391 56.682 56.400 -0.182 0.000 0.841 18 E CB 0.153 29.787 29.700 -0.109 0.000 0.783 18 E HN 0.144 nan 8.360 nan 0.000 0.481 19 K N -0.069 120.071 120.400 -0.433 0.000 2.387 19 K HA 0.119 4.445 4.320 0.010 0.000 0.198 19 K C 0.939 177.009 176.600 -0.883 0.000 1.022 19 K CA 0.454 56.288 56.287 -0.755 0.000 1.128 19 K CB 0.697 32.421 32.500 -1.294 0.000 0.853 19 K HN 0.233 nan 8.250 nan 0.000 0.523 20 G N 1.892 110.378 108.800 -0.524 0.000 2.187 20 G HA2 -0.278 3.688 3.960 0.010 0.000 0.261 20 G HA3 -0.278 3.688 3.960 0.010 0.000 0.261 20 G C -0.077 174.718 174.900 -0.175 0.000 1.000 20 G CA -0.051 44.860 45.100 -0.316 0.000 0.718 20 G HN 0.257 nan 8.290 nan 0.000 0.519 21 F N 1.510 121.465 119.950 0.008 0.000 2.659 21 F HA 0.494 5.026 4.527 0.009 0.000 0.356 21 F C 1.331 177.170 175.800 0.065 0.000 1.273 21 F CA 0.035 58.058 58.000 0.038 0.000 1.243 21 F CB -0.235 38.796 39.000 0.052 0.000 1.683 21 F HN 0.467 nan 8.300 nan 0.000 0.679 22 G N 1.545 110.462 108.800 0.194 0.000 2.451 22 G HA2 0.474 4.440 3.960 0.010 0.000 0.292 22 G HA3 0.474 4.440 3.960 0.010 0.000 0.292 22 G C -3.187 171.782 174.900 0.115 0.000 1.427 22 G CA -1.166 44.036 45.100 0.170 0.000 0.792 22 G HN 0.017 nan 8.290 nan 0.000 0.498 23 P HA 0.223 nan 4.420 nan 0.000 0.269 23 P C 0.214 177.552 177.300 0.063 0.000 1.209 23 P CA -0.088 63.059 63.100 0.079 0.000 0.776 23 P CB 1.323 33.070 31.700 0.078 0.000 0.876 24 E N 0.814 121.040 120.200 0.043 0.000 2.409 24 E HA -0.092 4.264 4.350 0.010 0.000 0.198 24 E C 1.717 178.334 176.600 0.029 0.000 1.024 24 E CA 1.094 57.509 56.400 0.026 0.000 0.861 24 E CB -0.338 29.371 29.700 0.016 0.000 0.788 24 E HN 0.569 nan 8.360 nan 0.000 0.521 25 S N -1.023 114.703 115.700 0.043 0.000 2.481 25 S HA -0.035 4.442 4.470 0.010 0.000 0.231 25 S C 1.107 175.746 174.600 0.065 0.000 0.996 25 S CA -0.026 58.202 58.200 0.046 0.000 0.942 25 S CB -0.143 63.088 63.200 0.053 0.000 0.768 25 S HN 0.076 nan 8.310 nan 0.000 0.520 26 C N 0.196 119.548 119.300 0.086 0.000 2.898 26 C HA 0.890 5.356 4.460 0.010 0.000 0.304 26 C C -0.116 174.939 174.990 0.110 0.000 1.237 26 C CA -0.804 58.289 59.018 0.127 0.000 1.529 26 C CB 1.686 29.538 27.740 0.186 0.000 2.021 26 C HN 0.414 nan 8.230 nan 0.000 0.474 27 S N 0.286 116.062 115.700 0.126 0.000 2.536 27 S HA 0.883 5.359 4.470 0.010 0.000 0.271 27 S C -1.830 172.846 174.600 0.125 0.000 1.134 27 S CA -0.450 57.747 58.200 -0.005 0.000 0.897 27 S CB 1.093 64.273 63.200 -0.035 0.000 1.094 27 S HN 0.876 nan 8.310 nan 0.000 0.473 28 Y N 0.251 120.612 120.300 0.102 0.000 2.581 28 Y HA 0.898 5.454 4.550 0.009 0.000 0.337 28 Y C 0.024 176.070 175.900 0.243 0.000 1.108 28 Y CA -0.573 57.631 58.100 0.173 0.000 1.033 28 Y CB 0.940 39.504 38.460 0.173 0.000 1.318 28 Y HN 0.932 nan 8.280 nan 0.000 0.459 29 G N 0.898 109.954 108.800 0.428 0.000 2.428 29 G HA2 0.431 4.398 3.960 0.010 0.000 0.304 29 G HA3 0.431 4.398 3.960 0.010 0.000 0.304 29 G C -2.117 172.685 174.900 -0.165 0.000 1.303 29 G CA -1.343 43.842 45.100 0.141 0.000 0.825 29 G HN 0.776 nan 8.290 nan 0.000 0.484 30 L N 1.037 121.937 121.223 -0.538 0.000 2.397 30 L HA 0.431 4.777 4.340 0.010 0.000 0.271 30 L C 1.941 178.644 176.870 -0.279 0.000 1.148 30 L CA -0.114 54.340 54.840 -0.643 0.000 0.825 30 L CB 1.501 43.189 42.059 -0.619 0.000 1.117 30 L HN 0.799 nan 8.230 nan 0.000 0.456 31 A N 2.330 125.027 122.820 -0.205 0.000 2.015 31 A HA -0.086 4.240 4.320 0.010 0.000 0.219 31 A C 0.553 178.076 177.584 -0.102 0.000 1.163 31 A CA 1.462 53.442 52.037 -0.095 0.000 0.646 31 A CB -0.283 18.687 19.000 -0.050 0.000 0.806 31 A HN 0.893 nan 8.150 nan 0.000 0.448 32 D N -2.237 118.080 120.400 -0.140 0.000 2.706 32 D HA 0.112 4.758 4.640 0.010 0.000 0.225 32 D C -0.230 175.987 176.300 -0.139 0.000 1.241 32 D CA 0.258 54.189 54.000 -0.114 0.000 0.784 32 D CB 0.570 41.323 40.800 -0.079 0.000 1.521 32 D HN 0.026 nan 8.370 nan 0.000 0.461 33 S N 0.838 116.470 115.700 -0.115 0.000 2.754 33 S HA 0.061 4.537 4.470 0.010 0.000 0.223 33 S C 0.303 174.850 174.600 -0.089 0.000 0.951 33 S CA 0.027 58.160 58.200 -0.113 0.000 0.954 33 S CB -0.037 63.107 63.200 -0.093 0.000 0.780 33 S HN 0.435 nan 8.310 nan 0.000 0.509 34 D N 1.207 121.558 120.400 -0.082 0.000 2.380 34 D HA 0.036 4.682 4.640 0.010 0.000 0.212 34 D C -0.092 176.171 176.300 -0.062 0.000 1.021 34 D CA 0.302 54.265 54.000 -0.062 0.000 0.884 34 D CB -0.088 40.682 40.800 -0.049 0.000 1.001 34 D HN 0.371 nan 8.370 nan 0.000 0.506 35 D N 1.858 122.213 120.400 -0.076 0.000 2.383 35 D HA -0.030 4.616 4.640 0.010 0.000 0.245 35 D C 1.302 177.560 176.300 -0.071 0.000 1.263 35 D CA -0.214 53.747 54.000 -0.066 0.000 0.936 35 D CB 0.287 41.047 40.800 -0.068 0.000 1.053 35 D HN -0.123 nan 8.370 nan 0.000 0.507 36 I N 3.238 123.776 120.570 -0.054 0.000 2.700 36 I HA -0.204 3.973 4.170 0.010 0.000 0.261 36 I C 1.957 178.046 176.117 -0.047 0.000 1.219 36 I CA 1.190 62.458 61.300 -0.053 0.000 1.463 36 I CB -0.812 37.164 38.000 -0.041 0.000 1.092 36 I HN 0.487 nan 8.210 nan 0.000 0.452 37 T N -2.991 111.544 114.554 -0.031 0.000 3.113 37 T HA 0.003 4.359 4.350 0.010 0.000 0.256 37 T C 1.117 175.831 174.700 0.024 0.000 1.131 37 T CA -0.043 62.053 62.100 -0.007 0.000 1.074 37 T CB -0.314 68.556 68.868 0.004 0.000 0.944 37 T HN 0.347 nan 8.240 nan 0.000 0.516 38 M N 1.243 120.835 119.600 -0.014 0.000 2.249 38 M HA -0.200 4.286 4.480 0.010 0.000 0.198 38 M C 0.724 177.130 176.300 0.176 0.000 0.394 38 M CA 0.770 56.062 55.300 -0.013 0.000 0.427 38 M CB -2.450 30.190 32.600 0.066 0.000 1.307 38 M HN 0.289 nan 8.290 nan 0.000 0.924 39 T N -1.173 113.436 114.554 0.093 0.000 2.851 39 T HA -0.012 4.344 4.350 0.010 0.000 0.262 39 T C 0.635 175.452 174.700 0.196 0.000 1.043 39 T CA 1.200 63.378 62.100 0.130 0.000 1.140 39 T CB 0.164 69.061 68.868 0.049 0.000 0.872 39 T HN 0.379 nan 8.240 nan 0.000 0.446 40 K N 0.868 121.327 120.400 0.098 0.000 2.211 40 K HA 0.478 4.804 4.320 0.010 0.000 0.275 40 K C -1.415 175.243 176.600 0.098 0.000 1.024 40 K CA -0.366 55.984 56.287 0.106 0.000 0.887 40 K CB 0.692 33.199 32.500 0.012 0.000 1.084 40 K HN 0.189 nan 8.250 nan 0.000 0.463 41 W N 1.059 122.317 121.300 -0.071 0.000 2.844 41 W HA 0.457 5.123 4.660 0.009 0.000 0.340 41 W C -0.287 176.212 176.519 -0.033 0.000 1.093 41 W CA -0.567 56.752 57.345 -0.045 0.000 1.212 41 W CB 1.407 30.836 29.460 -0.052 0.000 1.422 41 W HN 0.373 nan 8.180 nan 0.000 0.515 42 N N 0.423 119.249 118.700 0.209 0.000 2.384 42 N HA 0.751 5.497 4.740 0.010 0.000 0.301 42 N C -0.344 175.268 175.510 0.171 0.000 1.133 42 N CA -0.394 52.733 53.050 0.129 0.000 0.853 42 N CB 2.107 40.633 38.487 0.064 0.000 1.241 42 N HN 0.605 nan 8.380 nan 0.000 0.502 43 G N -1.091 107.777 108.800 0.114 0.000 2.680 43 G HA2 0.703 4.669 3.960 0.010 0.000 0.290 43 G HA3 0.703 4.669 3.960 0.010 0.000 0.290 43 G C -1.220 173.738 174.900 0.098 0.000 1.355 43 G CA -0.493 44.686 45.100 0.133 0.000 0.903 43 G HN 0.532 nan 8.290 nan 0.000 0.474 44 T N -2.209 112.414 114.554 0.115 0.000 2.923 44 T HA 0.723 5.080 4.350 0.010 0.000 0.311 44 T C -1.051 173.723 174.700 0.123 0.000 1.183 44 T CA -0.640 61.526 62.100 0.111 0.000 1.020 44 T CB 1.736 70.650 68.868 0.076 0.000 1.165 44 T HN 0.576 nan 8.240 nan 0.000 0.482 45 I N 2.663 123.321 120.570 0.146 0.000 2.586 45 I HA 0.290 4.466 4.170 0.010 0.000 0.288 45 I C -1.202 174.943 176.117 0.046 0.000 1.147 45 I CA -1.276 60.107 61.300 0.138 0.000 1.047 45 I CB 1.989 40.131 38.000 0.237 0.000 1.244 45 I HN 0.606 nan 8.210 nan 0.000 0.429 46 L N 4.296 125.511 121.223 -0.013 0.000 2.326 46 L HA 0.692 5.038 4.340 0.010 0.000 0.278 46 L C 0.962 177.754 176.870 -0.129 0.000 1.092 46 L CA -0.243 54.535 54.840 -0.105 0.000 0.810 46 L CB -0.099 41.922 42.059 -0.063 0.000 1.153 46 L HN 0.621 nan 8.230 nan 0.000 0.439 47 G N 2.079 110.736 108.800 -0.238 0.000 2.287 47 G HA2 0.287 4.253 3.960 0.010 0.000 0.235 47 G HA3 0.287 4.253 3.960 0.010 0.000 0.235 47 G C -2.395 172.503 174.900 -0.004 0.000 1.258 47 G CA -0.495 44.531 45.100 -0.125 0.000 0.884 47 G HN 0.577 nan 8.290 nan 0.000 0.518 48 P HA 0.131 nan 4.420 nan 0.000 0.269 48 P C -2.091 175.225 177.300 0.028 0.000 1.215 48 P CA -0.917 62.224 63.100 0.069 0.000 0.780 48 P CB 0.426 32.203 31.700 0.128 0.000 0.898 49 P HA -0.042 nan 4.420 nan 0.000 0.271 49 P C -0.573 176.627 177.300 -0.167 0.000 1.216 49 P CA 0.594 63.564 63.100 -0.216 0.000 0.776 49 P CB 0.151 31.684 31.700 -0.278 0.000 0.881 50 H N -1.201 117.884 119.070 0.025 0.000 3.006 50 H HA -0.072 4.487 4.556 0.005 0.000 0.340 50 H C -0.353 174.985 175.328 0.016 0.000 1.118 50 H CA 0.735 56.793 56.048 0.016 0.000 1.110 50 H CB -2.138 27.633 29.762 0.016 0.000 1.608 50 H HN 0.517 nan 8.280 nan 0.000 0.395 51 S N -0.220 115.519 115.700 0.065 0.000 2.683 51 S HA 0.081 4.557 4.470 0.010 0.000 0.264 51 S C 0.919 175.495 174.600 -0.040 0.000 1.066 51 S CA -0.592 57.612 58.200 0.007 0.000 0.846 51 S CB 0.825 64.037 63.200 0.020 0.000 1.114 51 S HN 0.399 nan 8.310 nan 0.000 0.476 52 N N 0.764 119.383 118.700 -0.135 0.000 2.244 52 N HA -0.043 4.703 4.740 0.010 0.000 0.183 52 N C 1.346 176.832 175.510 -0.040 0.000 1.016 52 N CA 1.248 54.231 53.050 -0.112 0.000 0.866 52 N CB -0.259 38.127 38.487 -0.168 0.000 0.980 52 N HN 0.465 nan 8.380 nan 0.000 0.430 53 H N 0.745 119.837 119.070 0.036 0.000 2.321 53 H HA -0.038 4.523 4.556 0.009 0.000 0.300 53 H C 0.436 175.719 175.328 -0.075 0.000 1.087 53 H CA 0.549 56.608 56.048 0.018 0.000 1.319 53 H CB -0.754 29.059 29.762 0.085 0.000 1.379 53 H HN 0.408 nan 8.280 nan 0.000 0.501 54 E N 1.511 121.753 120.200 0.071 0.000 3.131 54 E HA -0.251 4.105 4.350 0.010 0.000 0.258 54 E C -0.237 176.332 176.600 -0.051 0.000 0.901 54 E CA 0.678 57.066 56.400 -0.021 0.000 0.964 54 E CB -0.046 29.626 29.700 -0.046 0.000 0.903 54 E HN 0.433 nan 8.360 nan 0.000 0.537 55 N N 1.705 120.359 118.700 -0.077 0.000 2.882 55 N HA -0.213 4.534 4.740 0.010 0.000 0.249 55 N C -1.318 174.129 175.510 -0.104 0.000 1.079 55 N CA 1.427 54.429 53.050 -0.080 0.000 0.800 55 N CB -0.553 37.898 38.487 -0.059 0.000 1.124 55 N HN 0.693 nan 8.380 nan 0.000 0.557 56 R N -0.358 120.039 120.500 -0.172 0.000 2.621 56 R HA 0.598 4.944 4.340 0.010 0.000 0.284 56 R C -0.967 175.105 176.300 -0.380 0.000 0.998 56 R CA -0.891 55.064 56.100 -0.242 0.000 0.895 56 R CB 1.092 31.246 30.300 -0.244 0.000 1.195 56 R HN 0.078 nan 8.270 nan 0.000 0.450 57 I N 3.377 123.804 120.570 -0.237 0.000 2.337 57 I HA 0.201 4.377 4.170 0.010 0.000 0.291 57 I C -0.484 175.589 176.117 -0.073 0.000 1.046 57 I CA -0.559 60.647 61.300 -0.157 0.000 1.324 57 I CB 0.413 38.384 38.000 -0.049 0.000 1.409 57 I HN 0.500 nan 8.210 nan 0.000 0.494 58 Y N 4.641 124.992 120.300 0.085 0.000 2.383 58 Y HA 0.231 4.788 4.550 0.011 0.000 0.344 58 Y C 0.658 176.647 175.900 0.148 0.000 0.986 58 Y CA -0.728 57.466 58.100 0.157 0.000 1.175 58 Y CB 1.067 39.687 38.460 0.266 0.000 1.152 58 Y HN 0.493 nan 8.280 nan 0.000 0.511 59 S N 5.448 121.332 115.700 0.307 0.000 2.452 59 S HA 0.497 4.973 4.470 0.010 0.000 0.284 59 S C -0.516 174.168 174.600 0.140 0.000 1.171 59 S CA -0.617 57.689 58.200 0.177 0.000 1.064 59 S CB 0.406 63.684 63.200 0.131 0.000 0.967 59 S HN 0.379 nan 8.310 nan 0.000 0.484 60 L N 1.820 123.056 121.223 0.023 0.000 2.286 60 L HA 0.712 5.058 4.340 0.010 0.000 0.265 60 L C 0.272 177.108 176.870 -0.056 0.000 1.012 60 L CA -0.484 54.284 54.840 -0.120 0.000 0.818 60 L CB 1.649 43.482 42.059 -0.375 0.000 1.337 60 L HN 0.572 nan 8.230 nan 0.000 0.438 61 S N 0.821 116.469 115.700 -0.086 0.000 2.478 61 S HA 0.788 5.264 4.470 0.010 0.000 0.312 61 S C -0.917 173.643 174.600 -0.067 0.000 1.094 61 S CA -0.454 57.724 58.200 -0.037 0.000 1.081 61 S CB 0.323 63.508 63.200 -0.024 0.000 1.007 61 S HN 0.438 nan 8.310 nan 0.000 0.475 62 I N 3.128 123.687 120.570 -0.018 0.000 2.418 62 I HA 0.261 4.437 4.170 0.010 0.000 0.287 62 I C -0.523 175.563 176.117 -0.052 0.000 1.008 62 I CA -0.666 60.588 61.300 -0.076 0.000 1.104 62 I CB 2.111 40.041 38.000 -0.117 0.000 1.264 62 I HN 0.472 nan 8.210 nan 0.000 0.438 63 D N 5.293 125.628 120.400 -0.108 0.000 2.412 63 D HA 0.256 4.902 4.640 0.010 0.000 0.224 63 D C -0.620 175.573 176.300 -0.180 0.000 1.093 63 D CA -0.268 53.681 54.000 -0.085 0.000 0.850 63 D CB 1.268 42.024 40.800 -0.072 0.000 1.046 63 D HN 0.585 nan 8.370 nan 0.000 0.507 64 C N 4.437 123.617 119.300 -0.200 0.000 2.135 64 C HA 0.642 5.108 4.460 0.010 0.000 0.345 64 C C 1.523 176.450 174.990 -0.106 0.000 1.067 64 C CA -0.948 57.852 59.018 -0.362 0.000 1.517 64 C CB -0.829 26.483 27.740 -0.712 0.000 1.923 64 C HN 0.784 nan 8.230 nan 0.000 0.466 65 G N 4.457 113.224 108.800 -0.055 0.000 2.750 65 G HA2 0.203 4.169 3.960 0.010 0.000 0.250 65 G HA3 0.203 4.169 3.960 0.010 0.000 0.250 65 G C -0.571 174.360 174.900 0.051 0.000 1.230 65 G CA -0.466 44.634 45.100 -0.000 0.000 0.883 65 G HN 0.487 nan 8.290 nan 0.000 0.573 66 P HA -0.079 nan 4.420 nan 0.000 0.228 66 P C 0.656 177.989 177.300 0.056 0.000 1.151 66 P CA 0.967 64.095 63.100 0.047 0.000 0.770 66 P CB 0.314 32.029 31.700 0.026 0.000 0.786 67 N N -1.759 116.973 118.700 0.053 0.000 2.204 67 N HA 0.023 4.769 4.740 0.010 0.000 0.219 67 N C -0.164 175.378 175.510 0.053 0.000 1.151 67 N CA -0.618 52.457 53.050 0.040 0.000 0.867 67 N CB -0.308 38.185 38.487 0.010 0.000 1.043 67 N HN -0.027 nan 8.380 nan 0.000 0.516 68 Y N 1.741 122.023 120.300 -0.030 0.000 2.497 68 Y HA 0.228 4.784 4.550 0.010 0.000 0.334 68 Y C -1.632 174.289 175.900 0.036 0.000 1.199 68 Y CA -1.435 56.650 58.100 -0.026 0.000 1.425 68 Y CB 1.031 39.452 38.460 -0.066 0.000 1.291 68 Y HN 0.143 nan 8.280 nan 0.000 0.562 69 P HA 0.094 nan 4.420 nan 0.000 0.261 69 P C -0.058 177.171 177.300 -0.118 0.000 1.352 69 P CA 0.416 62.999 63.100 -0.862 0.000 0.891 69 P CB 0.504 31.669 31.700 -0.892 0.000 1.383 70 D N 0.104 120.458 120.400 -0.076 0.000 2.117 70 D HA -0.061 4.585 4.640 0.010 0.000 0.197 70 D C 0.487 176.808 176.300 0.035 0.000 0.987 70 D CA 1.360 55.361 54.000 0.001 0.000 0.829 70 D CB -0.094 40.699 40.800 -0.012 0.000 0.961 70 D HN 0.127 nan 8.370 nan 0.000 0.460 71 S N 0.648 116.319 115.700 -0.047 0.000 2.549 71 S HA 0.394 4.870 4.470 0.010 0.000 0.297 71 S C -2.415 171.926 174.600 -0.432 0.000 1.115 71 S CA -1.396 56.720 58.200 -0.139 0.000 1.059 71 S CB 2.095 65.238 63.200 -0.094 0.000 1.046 71 S HN 0.027 nan 8.310 nan 0.000 0.506 72 P HA 0.281 nan 4.420 nan 0.000 0.273 72 P C -2.700 174.172 177.300 -0.713 0.000 1.250 72 P CA -1.141 61.036 63.100 -1.537 0.000 0.793 72 P CB -0.437 30.630 31.700 -1.056 0.000 1.011 73 P HA 0.382 nan 4.420 nan 0.000 0.284 73 P C -0.906 176.221 177.300 -0.289 0.000 1.287 73 P CA -0.659 62.222 63.100 -0.365 0.000 0.824 73 P CB 1.202 32.651 31.700 -0.418 0.000 1.180 74 K N 0.266 120.541 120.400 -0.208 0.000 2.263 74 K HA 0.441 4.767 4.320 0.010 0.000 0.272 74 K C -0.470 176.041 176.600 -0.148 0.000 1.033 74 K CA -0.679 55.516 56.287 -0.153 0.000 0.884 74 K CB 1.092 33.523 32.500 -0.115 0.000 1.107 74 K HN 0.171 nan 8.250 nan 0.000 0.460 75 V N 1.786 121.613 119.914 -0.146 0.000 2.834 75 V HA 0.542 4.668 4.120 0.010 0.000 0.313 75 V C -0.050 175.943 176.094 -0.169 0.000 1.060 75 V CA -0.615 61.581 62.300 -0.173 0.000 0.989 75 V CB 1.929 33.629 31.823 -0.205 0.000 1.041 75 V HN 0.782 nan 8.190 nan 0.000 0.459 76 T N 2.056 116.485 114.554 -0.208 0.000 3.578 76 T HA 0.361 4.717 4.350 0.010 0.000 0.343 76 T C -0.994 173.612 174.700 -0.156 0.000 1.126 76 T CA -0.349 61.660 62.100 -0.153 0.000 1.092 76 T CB 0.664 69.472 68.868 -0.100 0.000 1.160 76 T HN 0.279 nan 8.240 nan 0.000 0.469 77 F N 3.823 123.754 119.950 -0.031 0.000 2.506 77 F HA 0.254 4.787 4.527 0.009 0.000 0.371 77 F C 1.507 177.444 175.800 0.228 0.000 1.078 77 F CA -0.650 57.412 58.000 0.103 0.000 1.195 77 F CB 0.435 39.551 39.000 0.194 0.000 1.099 77 F HN 0.502 nan 8.300 nan 0.000 0.548 78 I N 0.674 121.433 120.570 0.316 0.000 2.270 78 I HA -0.086 4.090 4.170 0.010 0.000 0.239 78 I C 1.130 177.424 176.117 0.295 0.000 1.080 78 I CA 0.757 62.214 61.300 0.261 0.000 1.383 78 I CB -0.993 37.096 38.000 0.148 0.000 1.097 78 I HN 0.281 nan 8.210 nan 0.000 0.420 79 S N 2.293 118.155 115.700 0.270 0.000 2.533 79 S HA 0.043 4.519 4.470 0.010 0.000 0.282 79 S C 0.452 175.049 174.600 -0.003 0.000 1.304 79 S CA -0.189 58.112 58.200 0.168 0.000 1.063 79 S CB 0.372 63.729 63.200 0.262 0.000 0.881 79 S HN 0.145 nan 8.310 nan 0.000 0.493 80 K N 2.066 122.321 120.400 -0.241 0.000 2.485 80 K HA 0.314 4.640 4.320 0.010 0.000 0.277 80 K C -0.104 176.191 176.600 -0.508 0.000 0.990 80 K CA 0.435 56.295 56.287 -0.711 0.000 0.994 80 K CB 0.288 32.481 32.500 -0.512 0.000 0.906 80 K HN 0.552 nan 8.250 nan 0.000 0.488 81 I N 0.940 121.096 120.570 -0.691 0.000 3.339 81 I HA 0.157 4.333 4.170 0.010 0.000 0.318 81 I C -1.694 174.217 176.117 -0.344 0.000 1.300 81 I CA -0.741 60.260 61.300 -0.499 0.000 0.906 81 I CB 2.372 39.812 38.000 -0.933 0.000 1.317 81 I HN 0.684 nan 8.210 nan 0.000 0.492 82 N N 3.187 121.733 118.700 -0.256 0.000 2.722 82 N HA 0.339 5.085 4.740 0.010 0.000 0.242 82 N C -1.794 173.655 175.510 -0.102 0.000 1.398 82 N CA -0.457 52.520 53.050 -0.121 0.000 0.755 82 N CB 0.848 39.294 38.487 -0.068 0.000 1.268 82 N HN 0.218 nan 8.380 nan 0.000 0.522 83 L N 1.649 122.779 121.223 -0.155 0.000 2.304 83 L HA 0.616 4.962 4.340 0.010 0.000 0.268 83 L C -1.390 175.450 176.870 -0.050 0.000 1.010 83 L CA -1.888 52.887 54.840 -0.107 0.000 0.813 83 L CB 1.410 43.352 42.059 -0.195 0.000 1.315 83 L HN 0.237 nan 8.230 nan 0.000 0.445 84 P HA -0.062 nan 4.420 nan 0.000 0.212 84 P C 1.670 178.973 177.300 0.006 0.000 1.179 84 P CA 1.223 64.328 63.100 0.009 0.000 0.898 84 P CB 0.030 31.750 31.700 0.034 0.000 0.775 85 C N -1.404 117.898 119.300 0.003 0.000 2.434 85 C HA 0.138 4.605 4.460 0.010 0.000 0.298 85 C C 1.183 176.159 174.990 -0.022 0.000 1.495 85 C CA -0.737 58.280 59.018 -0.002 0.000 1.756 85 C CB -2.115 25.591 27.740 -0.058 0.000 1.647 85 C HN 0.073 nan 8.230 nan 0.000 0.579 86 V N 1.871 121.772 119.914 -0.021 0.000 2.417 86 V HA 0.463 4.589 4.120 0.010 0.000 0.291 86 V C -0.243 175.829 176.094 -0.037 0.000 1.024 86 V CA -0.469 61.825 62.300 -0.010 0.000 0.861 86 V CB 0.990 32.839 31.823 0.044 0.000 0.985 86 V HN 0.438 nan 8.190 nan 0.000 0.436 87 N N 6.980 125.626 118.700 -0.090 0.000 2.359 87 N HA 0.164 4.910 4.740 0.010 0.000 0.261 87 N C -1.923 173.515 175.510 -0.120 0.000 1.267 87 N CA -0.473 52.511 53.050 -0.110 0.000 0.864 87 N CB 1.347 39.742 38.487 -0.154 0.000 1.063 87 N HN 0.505 nan 8.380 nan 0.000 0.474 88 P HA -0.103 nan 4.420 nan 0.000 0.225 88 P C 0.382 177.798 177.300 0.194 0.000 1.148 88 P CA 1.246 64.418 63.100 0.121 0.000 0.779 88 P CB 0.316 32.059 31.700 0.072 0.000 0.780 89 T N -6.203 108.360 114.554 0.015 0.000 3.098 89 T HA -0.006 4.350 4.350 0.010 0.000 0.246 89 T C 1.783 176.380 174.700 -0.172 0.000 0.983 89 T CA 1.031 63.150 62.100 0.032 0.000 1.094 89 T CB -1.098 67.781 68.868 0.018 0.000 1.035 89 T HN 0.079 nan 8.240 nan 0.000 0.456 90 T N -0.502 113.864 114.554 -0.313 0.000 2.814 90 T HA 0.436 4.792 4.350 0.010 0.000 0.254 90 T C 2.107 176.353 174.700 -0.757 0.000 1.037 90 T CA 1.358 63.238 62.100 -0.368 0.000 1.143 90 T CB -0.704 68.035 68.868 -0.213 0.000 0.866 90 T HN 1.095 nan 8.240 nan 0.000 0.431 91 G N 1.155 109.422 108.800 -0.887 0.000 2.211 91 G HA2 -0.160 3.806 3.960 0.010 0.000 0.201 91 G HA3 -0.160 3.806 3.960 0.010 0.000 0.201 91 G C -0.246 174.500 174.900 -0.255 0.000 0.997 91 G CA -0.107 44.445 45.100 -0.914 0.000 0.652 91 G HN 0.713 nan 8.290 nan 0.000 0.500 92 E N 0.449 120.519 120.200 -0.217 0.000 2.413 92 E HA 0.389 4.746 4.350 0.010 0.000 0.263 92 E C 0.296 176.856 176.600 -0.066 0.000 1.015 92 E CA -0.119 56.210 56.400 -0.118 0.000 0.916 92 E CB 1.571 31.209 29.700 -0.104 0.000 0.947 92 E HN 0.133 nan 8.360 nan 0.000 0.440 93 V N 4.409 124.288 119.914 -0.058 0.000 2.408 93 V HA -0.010 4.116 4.120 0.010 0.000 0.267 93 V C 0.281 176.364 176.094 -0.019 0.000 1.047 93 V CA -0.665 61.605 62.300 -0.051 0.000 0.937 93 V CB 0.833 32.588 31.823 -0.112 0.000 0.999 93 V HN 0.583 nan 8.190 nan 0.000 0.472 94 Q N 2.632 122.438 119.800 0.010 0.000 2.333 94 Q HA -0.006 4.340 4.340 0.010 0.000 0.299 94 Q C 1.658 177.711 176.000 0.088 0.000 1.067 94 Q CA 0.701 56.529 55.803 0.041 0.000 0.943 94 Q CB 0.417 29.188 28.738 0.055 0.000 1.233 94 Q HN 1.000 nan 8.270 nan 0.000 0.401 95 T N -1.934 112.654 114.554 0.057 0.000 3.077 95 T HA -0.155 4.201 4.350 0.010 0.000 0.269 95 T C 0.844 175.602 174.700 0.096 0.000 1.146 95 T CA 1.226 63.364 62.100 0.063 0.000 1.091 95 T CB -0.002 68.879 68.868 0.021 0.000 0.892 95 T HN 0.608 nan 8.240 nan 0.000 0.533 96 D N 0.415 120.883 120.400 0.113 0.000 2.323 96 D HA -0.035 4.611 4.640 0.010 0.000 0.209 96 D C 0.637 177.040 176.300 0.171 0.000 0.973 96 D CA -0.572 53.498 54.000 0.117 0.000 0.874 96 D CB -0.855 40.004 40.800 0.098 0.000 0.930 96 D HN 0.456 nan 8.370 nan 0.000 0.521 97 F N 3.199 123.183 119.950 0.057 0.000 2.612 97 F HA 0.012 4.545 4.527 0.009 0.000 0.389 97 F C 1.766 177.608 175.800 0.069 0.000 1.055 97 F CA -0.446 57.593 58.000 0.066 0.000 1.232 97 F CB 0.352 39.368 39.000 0.026 0.000 1.044 97 F HN 0.055 nan 8.300 nan 0.000 0.560 98 H N 2.031 120.770 119.070 -0.552 0.000 2.400 98 H HA -0.207 4.355 4.556 0.010 0.000 0.295 98 H C 1.472 176.568 175.328 -0.388 0.000 1.118 98 H CA 2.396 58.178 56.048 -0.444 0.000 1.256 98 H CB -0.934 28.596 29.762 -0.386 0.000 1.365 98 H HN 0.629 nan 8.280 nan 0.000 0.502 99 T N 1.183 114.862 114.554 -1.458 0.000 2.857 99 T HA 0.032 4.388 4.350 0.010 0.000 0.266 99 T C 2.170 176.994 174.700 0.206 0.000 1.048 99 T CA 1.141 62.940 62.100 -0.501 0.000 1.139 99 T CB -0.165 68.440 68.868 -0.438 0.000 0.874 99 T HN 0.231 nan 8.240 nan 0.000 0.455 100 L N 0.830 122.151 121.223 0.162 0.000 1.961 100 L HA -0.002 4.344 4.340 0.010 0.000 0.210 100 L C 1.683 178.677 176.870 0.206 0.000 1.072 100 L CA 1.031 56.018 54.840 0.245 0.000 0.749 100 L CB -0.486 41.691 42.059 0.197 0.000 0.889 100 L HN 0.334 nan 8.230 nan 0.000 0.432 101 R N -0.252 120.322 120.500 0.124 0.000 2.726 101 R HA 0.030 4.376 4.340 0.010 0.000 0.272 101 R C 0.089 176.468 176.300 0.132 0.000 1.097 101 R CA 0.204 56.367 56.100 0.104 0.000 1.198 101 R CB 0.385 30.729 30.300 0.072 0.000 1.114 101 R HN 0.132 nan 8.270 nan 0.000 0.550 102 D N -2.140 118.318 120.400 0.098 0.000 2.304 102 D HA -0.248 4.398 4.640 0.010 0.000 0.162 102 D C -0.653 175.652 176.300 0.008 0.000 1.458 102 D CA 1.942 55.985 54.000 0.072 0.000 1.334 102 D CB -1.144 39.732 40.800 0.127 0.000 1.250 102 D HN 0.642 nan 8.370 nan 0.000 0.458 103 W N 2.317 123.560 121.300 -0.095 0.000 2.651 103 W HA 0.093 4.759 4.660 0.010 0.000 0.329 103 W C 0.658 176.845 176.519 -0.553 0.000 1.077 103 W CA 0.832 58.004 57.345 -0.288 0.000 1.270 103 W CB 0.300 29.722 29.460 -0.063 0.000 1.138 103 W HN -0.001 nan 8.180 nan 0.000 0.558 104 K N 4.713 124.190 120.400 -1.538 0.000 2.443 104 K HA 0.294 4.620 4.320 0.010 0.000 0.251 104 K C 1.130 177.188 176.600 -0.905 0.000 0.972 104 K CA -0.669 55.039 56.287 -0.964 0.000 0.833 104 K CB 1.062 33.010 32.500 -0.921 0.000 1.317 104 K HN 0.486 nan 8.250 nan 0.000 0.441 105 R N 1.096 121.360 120.500 -0.392 0.000 2.119 105 R HA -0.177 4.169 4.340 0.010 0.000 0.246 105 R C 1.315 177.438 176.300 -0.294 0.000 1.146 105 R CA 2.042 57.998 56.100 -0.241 0.000 0.962 105 R CB -0.466 29.748 30.300 -0.143 0.000 0.863 105 R HN 0.723 nan 8.270 nan 0.000 0.442 106 A N -0.014 122.625 122.820 -0.301 0.000 2.125 106 A HA -0.104 4.222 4.320 0.010 0.000 0.219 106 A C 0.666 178.168 177.584 -0.137 0.000 1.156 106 A CA 0.587 52.518 52.037 -0.176 0.000 0.671 106 A CB -0.353 18.579 19.000 -0.114 0.000 0.794 106 A HN 0.325 nan 8.150 nan 0.000 0.459 107 Y N 0.176 120.076 120.300 -0.666 0.000 2.330 107 Y HA 0.336 4.893 4.550 0.011 0.000 0.341 107 Y C 1.226 176.780 175.900 -0.576 0.000 1.278 107 Y CA 0.229 57.802 58.100 -0.878 0.000 1.453 107 Y CB 0.756 38.086 38.460 -1.883 0.000 1.342 107 Y HN 0.304 nan 8.280 nan 0.000 0.590 108 T N -2.365 112.075 114.554 -0.189 0.000 2.843 108 T HA 0.259 4.615 4.350 0.010 0.000 0.302 108 T C 0.242 174.976 174.700 0.057 0.000 1.232 108 T CA -1.022 61.097 62.100 0.033 0.000 1.009 108 T CB 1.228 70.066 68.868 -0.050 0.000 1.254 108 T HN 0.675 nan 8.240 nan 0.000 0.504 109 M N 0.494 120.061 119.600 -0.055 0.000 2.346 109 M HA -0.056 4.430 4.480 0.010 0.000 0.263 109 M C 2.240 178.312 176.300 -0.379 0.000 1.064 109 M CA 1.592 56.745 55.300 -0.245 0.000 1.083 109 M CB -0.373 31.906 32.600 -0.535 0.000 1.399 109 M HN 0.866 nan 8.290 nan 0.000 0.435 110 E N 0.144 120.059 120.200 -0.475 0.000 2.028 110 E HA -0.198 4.158 4.350 0.010 0.000 0.190 110 E C 1.999 178.540 176.600 -0.097 0.000 0.984 110 E CA 1.882 58.112 56.400 -0.283 0.000 0.800 110 E CB 0.014 29.644 29.700 -0.116 0.000 0.758 110 E HN 0.495 nan 8.360 nan 0.000 0.448 111 T N 0.286 114.771 114.554 -0.114 0.000 2.833 111 T HA -0.183 4.173 4.350 0.010 0.000 0.269 111 T C 2.007 176.656 174.700 -0.085 0.000 1.054 111 T CA 1.278 63.297 62.100 -0.134 0.000 1.135 111 T CB -0.292 68.402 68.868 -0.290 0.000 0.869 111 T HN 0.177 nan 8.240 nan 0.000 0.466 112 L N 0.814 122.026 121.223 -0.018 0.000 1.994 112 L HA 0.169 4.515 4.340 0.010 0.000 0.208 112 L C 2.431 179.350 176.870 0.081 0.000 1.071 112 L CA 1.695 56.596 54.840 0.102 0.000 0.745 112 L CB -0.884 41.299 42.059 0.206 0.000 0.892 112 L HN 0.348 nan 8.230 nan 0.000 0.431 113 L N -1.186 120.053 121.223 0.028 0.000 2.083 113 L HA -0.226 4.120 4.340 0.010 0.000 0.209 113 L C 2.554 179.471 176.870 0.078 0.000 1.083 113 L CA 1.228 56.094 54.840 0.043 0.000 0.752 113 L CB -0.577 41.516 42.059 0.056 0.000 0.899 113 L HN 0.348 nan 8.230 nan 0.000 0.433 114 L N -0.396 120.869 121.223 0.070 0.000 1.961 114 L HA -0.253 4.093 4.340 0.010 0.000 0.210 114 L C 2.183 179.122 176.870 0.115 0.000 1.072 114 L CA 1.492 56.381 54.840 0.082 0.000 0.749 114 L CB -0.749 41.343 42.059 0.055 0.000 0.889 114 L HN 0.215 nan 8.230 nan 0.000 0.432 115 D N -0.124 120.352 120.400 0.127 0.000 2.239 115 D HA -0.214 4.432 4.640 0.010 0.000 0.202 115 D C 1.916 178.434 176.300 0.363 0.000 0.993 115 D CA 1.111 55.256 54.000 0.242 0.000 0.874 115 D CB -0.091 40.817 40.800 0.180 0.000 0.922 115 D HN 0.085 nan 8.370 nan 0.000 0.464 116 L N -0.110 121.248 121.223 0.226 0.000 2.270 116 L HA 0.102 4.448 4.340 0.010 0.000 0.210 116 L C 2.050 178.982 176.870 0.104 0.000 1.104 116 L CA 1.115 56.008 54.840 0.090 0.000 0.804 116 L CB -0.203 41.850 42.059 -0.010 0.000 0.937 116 L HN -0.124 nan 8.230 nan 0.000 0.450 117 R N -0.570 120.004 120.500 0.122 0.000 2.119 117 R HA -0.107 4.239 4.340 0.010 0.000 0.222 117 R C 2.098 178.464 176.300 0.109 0.000 1.088 117 R CA 0.843 57.009 56.100 0.110 0.000 0.984 117 R CB 0.104 30.468 30.300 0.106 0.000 0.884 117 R HN 0.286 nan 8.270 nan 0.000 0.447 118 K N 0.483 120.962 120.400 0.132 0.000 2.020 118 K HA -0.166 4.160 4.320 0.010 0.000 0.212 118 K C 1.823 178.510 176.600 0.145 0.000 1.050 118 K CA 1.600 57.969 56.287 0.137 0.000 0.929 118 K CB -0.110 32.483 32.500 0.155 0.000 0.714 118 K HN 0.102 nan 8.250 nan 0.000 0.443 119 E N 0.552 120.854 120.200 0.171 0.000 2.396 119 E HA -0.126 4.230 4.350 0.010 0.000 0.200 119 E C 0.878 177.550 176.600 0.120 0.000 1.023 119 E CA 0.924 57.415 56.400 0.153 0.000 0.857 119 E CB -0.091 29.693 29.700 0.140 0.000 0.775 119 E HN 0.384 nan 8.360 nan 0.000 0.525 120 M N -1.286 118.378 119.600 0.105 0.000 2.219 120 M HA 0.337 4.823 4.480 0.010 0.000 0.280 120 M C 1.320 177.753 176.300 0.222 0.000 1.189 120 M CA 0.259 55.634 55.300 0.125 0.000 1.010 120 M CB 0.614 33.172 32.600 -0.069 0.000 1.422 120 M HN -0.042 nan 8.290 nan 0.000 0.504 121 A N -0.528 122.522 122.820 0.384 0.000 3.408 121 A HA -0.219 4.107 4.320 0.010 0.000 0.269 121 A C 0.766 178.444 177.584 0.156 0.000 1.124 121 A CA 1.577 53.755 52.037 0.235 0.000 0.999 121 A CB -2.748 16.353 19.000 0.168 0.000 1.067 121 A HN 1.282 nan 8.150 nan 0.000 0.815 122 T N -0.690 113.966 114.554 0.170 0.000 0.749 122 T HA -0.038 4.318 4.350 0.010 0.000 0.750 122 T C -1.820 172.934 174.700 0.090 0.000 0.989 122 T CA 0.653 62.827 62.100 0.122 0.000 3.962 122 T CB -0.603 68.324 68.868 0.099 0.000 2.235 122 T HN 0.631 nan 8.240 nan 0.000 0.384 123 P HA 0.389 nan 4.420 nan 0.000 0.238 123 P C 0.443 177.774 177.300 0.052 0.000 1.434 123 P CA 1.066 64.206 63.100 0.065 0.000 1.292 123 P CB -0.706 31.032 31.700 0.064 0.000 1.804 124 A N 1.867 124.716 122.820 0.048 0.000 4.731 124 A HA 0.069 4.395 4.320 0.010 0.000 0.142 124 A C 0.715 178.320 177.584 0.035 0.000 1.163 124 A CA 0.158 52.217 52.037 0.036 0.000 1.193 124 A CB -0.695 18.325 19.000 0.033 0.000 1.702 124 A HN 0.213 nan 8.150 nan 0.000 0.820 125 N N -0.353 118.362 118.700 0.025 0.000 2.168 125 N HA 0.121 4.867 4.740 0.010 0.000 0.216 125 N C 0.542 176.054 175.510 0.003 0.000 1.259 125 N CA 0.946 54.006 53.050 0.016 0.000 0.902 125 N CB 0.229 38.721 38.487 0.008 0.000 1.079 125 N HN 1.069 nan 8.380 nan 0.000 0.507 126 K N 1.412 121.818 120.400 0.011 0.000 2.141 126 K HA -0.182 4.144 4.320 0.010 0.000 0.218 126 K C 0.013 176.595 176.600 -0.030 0.000 1.124 126 K CA 0.371 56.660 56.287 0.003 0.000 1.450 126 K CB -0.427 32.088 32.500 0.024 0.000 0.906 126 K HN 0.128 nan 8.250 nan 0.000 0.364 127 K N 3.126 123.493 120.400 -0.056 0.000 2.522 127 K HA -0.030 4.296 4.320 0.010 0.000 0.194 127 K C 1.349 177.889 176.600 -0.099 0.000 1.026 127 K CA -0.110 56.106 56.287 -0.117 0.000 1.119 127 K CB -0.333 32.108 32.500 -0.100 0.000 0.856 127 K HN 0.452 nan 8.250 nan 0.000 0.513 128 L N 0.126 121.316 121.223 -0.054 0.000 3.510 128 L HA -0.365 3.981 4.340 0.010 0.000 0.067 128 L C 0.203 177.049 176.870 -0.041 0.000 4.234 128 L CA 2.096 56.914 54.840 -0.037 0.000 0.849 128 L CB -0.714 41.328 42.059 -0.029 0.000 3.415 128 L HN 0.588 nan 8.230 nan 0.000 0.648 129 R N -1.321 119.150 120.500 -0.049 0.000 7.093 129 R HA 0.090 4.436 4.340 0.010 0.000 0.264 129 R C -1.372 174.906 176.300 -0.037 0.000 0.827 129 R CA -0.339 55.736 56.100 -0.042 0.000 1.788 129 R CB 0.051 30.333 30.300 -0.030 0.000 1.201 129 R HN 0.388 nan 8.270 nan 0.000 0.847 130 Q N 3.994 123.777 119.800 -0.029 0.000 2.235 130 Q HA 0.338 4.684 4.340 0.010 0.000 0.256 130 Q C -1.837 174.152 176.000 -0.018 0.000 0.951 130 Q CA -2.011 53.785 55.803 -0.011 0.000 0.890 130 Q CB 1.471 30.242 28.738 0.055 0.000 1.279 130 Q HN 0.370 nan 8.270 nan 0.000 0.444 131 P HA -0.111 nan 4.420 nan 0.000 0.216 131 P C 0.048 177.336 177.300 -0.020 0.000 1.153 131 P CA 0.803 63.873 63.100 -0.051 0.000 0.844 131 P CB 0.379 32.016 31.700 -0.106 0.000 0.787 132 K N -1.434 118.974 120.400 0.013 0.000 1.882 132 K HA -0.301 4.025 4.320 0.010 0.000 0.199 132 K C 0.307 176.915 176.600 0.012 0.000 1.562 132 K CA 1.784 58.094 56.287 0.039 0.000 0.515 132 K CB -1.350 31.162 32.500 0.020 0.000 0.682 132 K HN 0.071 nan 8.250 nan 0.000 0.843 133 E N -2.910 117.292 120.200 0.003 0.000 4.365 133 E HA -0.264 4.092 4.350 0.010 0.000 0.209 133 E C 0.679 177.280 176.600 0.001 0.000 1.515 133 E CA 1.437 57.836 56.400 -0.003 0.000 2.510 133 E CB -1.207 28.487 29.700 -0.010 0.000 2.124 133 E HN 0.795 nan 8.360 nan 0.000 0.439 134 G N 0.678 109.476 108.800 -0.002 0.000 3.262 134 G HA2 0.023 3.989 3.960 0.010 0.000 0.228 134 G HA3 0.023 3.989 3.960 0.010 0.000 0.228 134 G C 0.106 175.002 174.900 -0.007 0.000 1.197 134 G CA -0.041 45.060 45.100 0.002 0.000 0.819 134 G HN 0.175 nan 8.290 nan 0.000 0.531 135 E N 0.939 121.125 120.200 -0.023 0.000 2.351 135 E HA 0.194 4.550 4.350 0.010 0.000 0.266 135 E C -0.425 176.131 176.600 -0.073 0.000 1.031 135 E CA 0.347 56.715 56.400 -0.053 0.000 0.911 135 E CB 0.841 30.493 29.700 -0.081 0.000 0.986 135 E HN 0.045 nan 8.360 nan 0.000 0.446 136 T N 3.090 117.612 114.554 -0.054 0.000 2.876 136 T HA 0.366 4.723 4.350 0.010 0.000 0.289 136 T C -0.318 174.385 174.700 0.004 0.000 1.014 136 T CA -0.716 61.369 62.100 -0.024 0.000 0.986 136 T CB 0.427 69.320 68.868 0.042 0.000 1.021 136 T HN 0.161 nan 8.240 nan 0.000 0.458 137 F N 0.000 119.972 119.950 0.037 0.000 2.286 137 F HA 0.000 4.533 4.527 0.010 0.000 0.279 137 F CA 0.000 58.017 58.000 0.028 0.000 1.383 137 F CB 0.000 39.025 39.000 0.042 0.000 1.145 137 F HN 0.000 nan 8.300 nan 0.000 0.574