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 3jvt_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADKAASGVLT KLPQKQIQEM KEAFSMIDVD RDGFVSKEDI KAISEQLGRA DATA SEQUENCE PDDKELTAML KEAPGPLNFT MFLSIFSDKL SGTDSEETIR NAFAMFDEQE DATA SEQUENCE TKKLNIEYIK DLLENMGDNF NKDEMRMTFK EAPVEGGKFD YVKFTAMIKG DATA SEQUENCE SGEEEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.459 177.584 -0.209 0.000 1.274 1 A CA 0.000 52.002 52.037 -0.057 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 D N -0.886 119.392 120.400 -0.203 0.000 2.389 2 D HA 0.266 5.223 4.640 0.528 0.000 0.206 2 D C 0.799 176.942 176.300 -0.261 0.000 1.055 2 D CA 0.830 54.684 54.000 -0.244 0.000 0.856 2 D CB 0.619 41.331 40.800 -0.146 0.000 0.957 2 D HN 0.335 nan 8.370 nan 0.000 0.509 3 K N 0.183 120.448 120.400 -0.225 0.000 2.757 3 K HA 0.531 5.168 4.320 0.528 0.000 0.201 3 K C -0.865 175.636 176.600 -0.166 0.000 1.495 3 K CA 0.781 56.956 56.287 -0.187 0.000 1.090 3 K CB 0.796 33.228 32.500 -0.112 0.000 1.796 3 K HN 0.035 nan 8.250 nan 0.000 0.523 4 A N 0.443 123.205 122.820 -0.096 0.000 2.356 4 A HA 0.878 5.516 4.320 0.528 0.000 0.310 4 A C -1.278 176.316 177.584 0.017 0.000 1.075 4 A CA -0.075 51.942 52.037 -0.034 0.000 0.746 4 A CB 1.453 20.439 19.000 -0.023 0.000 1.221 4 A HN 0.436 nan 8.150 nan 0.000 0.443 5 A N 1.145 124.022 122.820 0.095 0.000 2.581 5 A HA 0.780 5.417 4.320 0.528 0.000 0.294 5 A C -0.795 176.870 177.584 0.135 0.000 1.035 5 A CA -0.227 51.889 52.037 0.131 0.000 0.684 5 A CB 0.716 19.839 19.000 0.204 0.000 1.282 5 A HN 1.583 nan 8.150 nan 0.000 0.417 6 S N -0.308 115.424 115.700 0.053 0.000 2.572 6 S HA 0.578 5.365 4.470 0.528 0.000 0.274 6 S C 0.813 175.396 174.600 -0.027 0.000 1.150 6 S CA -0.064 58.138 58.200 0.004 0.000 0.944 6 S CB 1.796 65.001 63.200 0.009 0.000 1.071 6 S HN 1.762 nan 8.310 nan 0.000 0.479 7 G N 1.283 110.041 108.800 -0.070 0.000 2.430 7 G HA2 0.231 4.508 3.960 0.528 0.000 0.216 7 G HA3 0.231 4.508 3.960 0.528 0.000 0.216 7 G C 0.532 175.412 174.900 -0.033 0.000 1.146 7 G CA 1.036 46.101 45.100 -0.058 0.000 0.793 7 G HN 0.681 nan 8.290 nan 0.000 0.537 8 V N -1.957 117.938 119.914 -0.031 0.000 3.528 8 V HA 0.679 5.116 4.120 0.528 0.000 0.301 8 V C -0.490 175.597 176.094 -0.011 0.000 1.332 8 V CA -1.136 61.152 62.300 -0.020 0.000 1.004 8 V CB 1.383 33.192 31.823 -0.024 0.000 1.222 8 V HN 0.017 nan 8.190 nan 0.000 0.478 9 L N 2.109 123.326 121.223 -0.009 0.000 2.506 9 L HA 0.635 5.292 4.340 0.528 0.000 0.247 9 L C 0.054 176.920 176.870 -0.007 0.000 1.141 9 L CA 0.289 55.126 54.840 -0.005 0.000 0.973 9 L CB 0.273 42.330 42.059 -0.003 0.000 1.319 9 L HN 1.006 nan 8.230 nan 0.000 0.455 10 T N 0.326 114.876 114.554 -0.008 0.000 2.928 10 T HA 0.628 5.295 4.350 0.528 0.000 0.284 10 T C 0.616 175.317 174.700 0.002 0.000 1.008 10 T CA 0.095 62.192 62.100 -0.006 0.000 1.057 10 T CB 1.630 70.492 68.868 -0.010 0.000 1.018 10 T HN 0.525 nan 8.240 nan 0.000 0.493 11 K N 3.491 123.894 120.400 0.006 0.000 2.498 11 K HA 0.451 5.089 4.320 0.528 0.000 0.207 11 K C 0.703 177.313 176.600 0.017 0.000 1.033 11 K CA -0.264 56.029 56.287 0.010 0.000 1.138 11 K CB -0.667 31.839 32.500 0.009 0.000 0.860 11 K HN 0.747 nan 8.250 nan 0.000 0.490 12 L N 2.728 123.963 121.223 0.021 0.000 2.455 12 L HA 0.187 4.844 4.340 0.528 0.000 0.272 12 L C -1.764 175.125 176.870 0.031 0.000 1.174 12 L CA -1.837 53.022 54.840 0.030 0.000 0.869 12 L CB 0.967 43.050 42.059 0.040 0.000 1.130 12 L HN 0.277 nan 8.230 nan 0.000 0.474 13 P HA -0.102 nan 4.420 nan 0.000 0.266 13 P C 0.099 177.419 177.300 0.033 0.000 1.195 13 P CA -0.172 62.945 63.100 0.028 0.000 0.768 13 P CB 0.641 32.357 31.700 0.027 0.000 0.838 14 Q N 4.332 124.149 119.800 0.028 0.000 2.234 14 Q HA -0.205 4.452 4.340 0.528 0.000 0.206 14 Q C 1.421 177.440 176.000 0.031 0.000 0.980 14 Q CA 2.104 57.926 55.803 0.030 0.000 0.869 14 Q CB -0.114 28.637 28.738 0.021 0.000 0.912 14 Q HN 0.643 nan 8.270 nan 0.000 0.436 15 K N -0.164 120.252 120.400 0.027 0.000 2.062 15 K HA -0.151 4.486 4.320 0.528 0.000 0.205 15 K C 2.213 178.832 176.600 0.031 0.000 1.051 15 K CA 1.176 57.477 56.287 0.023 0.000 0.941 15 K CB -0.423 32.088 32.500 0.018 0.000 0.719 15 K HN 0.182 nan 8.250 nan 0.000 0.440 16 Q N 1.255 121.079 119.800 0.040 0.000 2.079 16 Q HA -0.061 4.596 4.340 0.528 0.000 0.200 16 Q C 2.169 178.213 176.000 0.074 0.000 0.974 16 Q CA 1.274 57.108 55.803 0.052 0.000 0.840 16 Q CB -0.067 28.703 28.738 0.054 0.000 0.898 16 Q HN 0.404 nan 8.270 nan 0.000 0.430 17 I N 0.843 121.465 120.570 0.085 0.000 2.335 17 I HA -0.295 4.192 4.170 0.528 0.000 0.251 17 I C 2.439 178.648 176.117 0.153 0.000 1.129 17 I CA 1.178 62.564 61.300 0.143 0.000 1.402 17 I CB -0.188 37.886 38.000 0.124 0.000 1.069 17 I HN 0.361 nan 8.210 nan 0.000 0.424 18 Q N 1.226 121.067 119.800 0.067 0.000 2.062 18 Q HA -0.160 4.497 4.340 0.528 0.000 0.196 18 Q C 1.881 177.876 176.000 -0.008 0.000 0.967 18 Q CA 1.548 57.356 55.803 0.008 0.000 0.832 18 Q CB -0.119 28.616 28.738 -0.004 0.000 0.899 18 Q HN 0.410 nan 8.270 nan 0.000 0.442 19 E N -0.118 120.093 120.200 0.018 0.000 2.035 19 E HA -0.275 4.392 4.350 0.528 0.000 0.204 19 E C 2.022 178.643 176.600 0.035 0.000 1.025 19 E CA 1.949 58.360 56.400 0.018 0.000 0.835 19 E CB -0.290 29.429 29.700 0.032 0.000 0.764 19 E HN 0.423 nan 8.360 nan 0.000 0.457 20 M N 0.618 120.277 119.600 0.098 0.000 2.143 20 M HA -0.222 4.576 4.480 0.528 0.000 0.258 20 M C 2.354 178.776 176.300 0.204 0.000 1.071 20 M CA 1.322 56.751 55.300 0.215 0.000 1.088 20 M CB -0.285 32.490 32.600 0.293 0.000 1.360 20 M HN -0.062 nan 8.290 nan 0.000 0.404 21 K N 1.164 121.540 120.400 -0.040 0.000 2.057 21 K HA -0.166 4.471 4.320 0.528 0.000 0.207 21 K C 1.414 177.820 176.600 -0.323 0.000 1.049 21 K CA 1.830 57.727 56.287 -0.651 0.000 0.931 21 K CB -0.291 31.776 32.500 -0.722 0.000 0.714 21 K HN 0.459 nan 8.250 nan 0.000 0.440 22 E N -0.320 119.781 120.200 -0.166 0.000 2.208 22 E HA -0.045 4.622 4.350 0.528 0.000 0.193 22 E C 1.849 178.397 176.600 -0.086 0.000 0.988 22 E CA 0.780 57.112 56.400 -0.114 0.000 0.828 22 E CB -0.019 29.634 29.700 -0.078 0.000 0.763 22 E HN 0.424 nan 8.360 nan 0.000 0.478 23 A N 0.852 123.638 122.820 -0.056 0.000 1.872 23 A HA -0.148 4.489 4.320 0.528 0.000 0.214 23 A C 1.930 179.415 177.584 -0.165 0.000 1.187 23 A CA 0.756 52.763 52.037 -0.051 0.000 0.614 23 A CB -0.695 18.326 19.000 0.036 0.000 0.826 23 A HN 0.342 nan 8.150 nan 0.000 0.442 24 F N 1.404 121.113 119.950 -0.402 0.000 2.091 24 F HA -0.222 4.622 4.527 0.528 0.000 0.299 24 F C 2.560 178.138 175.800 -0.370 0.000 1.103 24 F CA 2.051 59.678 58.000 -0.621 0.000 1.228 24 F CB -0.264 38.371 39.000 -0.608 0.000 0.984 24 F HN 0.203 nan 8.300 nan 0.000 0.477 25 S N 0.508 116.146 115.700 -0.103 0.000 2.370 25 S HA -0.225 4.562 4.470 0.528 0.000 0.226 25 S C 2.048 176.536 174.600 -0.187 0.000 1.033 25 S CA 1.711 59.843 58.200 -0.113 0.000 1.011 25 S CB -0.332 62.819 63.200 -0.081 0.000 0.852 25 S HN 0.403 nan 8.310 nan 0.000 0.457 26 M N 0.469 119.969 119.600 -0.166 0.000 2.132 26 M HA -0.021 4.776 4.480 0.528 0.000 0.263 26 M C 2.036 178.233 176.300 -0.171 0.000 1.065 26 M CA 1.286 56.505 55.300 -0.135 0.000 1.122 26 M CB -0.676 31.870 32.600 -0.089 0.000 1.365 26 M HN 0.281 nan 8.290 nan 0.000 0.411 27 I N 0.284 120.709 120.570 -0.243 0.000 2.264 27 I HA -0.247 4.240 4.170 0.528 0.000 0.248 27 I C 1.005 176.939 176.117 -0.305 0.000 1.111 27 I CA 0.954 62.101 61.300 -0.255 0.000 1.382 27 I CB -0.504 37.306 38.000 -0.318 0.000 1.060 27 I HN 0.233 nan 8.210 nan 0.000 0.418 28 D N 0.936 121.064 120.400 -0.454 0.000 2.608 28 D HA 0.071 5.028 4.640 0.528 0.000 0.224 28 D C 1.257 177.447 176.300 -0.184 0.000 1.123 28 D CA 0.024 53.803 54.000 -0.367 0.000 1.030 28 D CB 0.379 40.865 40.800 -0.522 0.000 1.093 28 D HN -0.073 nan 8.370 nan 0.000 0.497 29 V N 2.524 122.361 119.914 -0.127 0.000 2.233 29 V HA -0.377 4.060 4.120 0.528 0.000 0.252 29 V C 1.993 178.057 176.094 -0.050 0.000 1.063 29 V CA 2.484 64.740 62.300 -0.074 0.000 1.032 29 V CB -0.667 31.126 31.823 -0.050 0.000 0.645 29 V HN 0.651 nan 8.190 nan 0.000 0.446 30 D N -0.155 120.227 120.400 -0.031 0.000 2.392 30 D HA -0.165 4.792 4.640 0.528 0.000 0.228 30 D C 0.933 177.230 176.300 -0.005 0.000 1.003 30 D CA 0.093 54.088 54.000 -0.008 0.000 0.917 30 D CB -0.679 40.128 40.800 0.013 0.000 0.890 30 D HN 0.474 nan 8.370 nan 0.000 0.532 31 R N 0.427 120.911 120.500 -0.027 0.000 3.188 31 R HA -0.150 4.507 4.340 0.528 0.000 0.247 31 R C -0.290 176.014 176.300 0.007 0.000 0.918 31 R CA 1.070 57.156 56.100 -0.024 0.000 0.629 31 R CB -1.695 28.589 30.300 -0.026 0.000 1.087 31 R HN 0.617 nan 8.270 nan 0.000 0.462 32 D N -1.366 119.055 120.400 0.035 0.000 2.469 32 D HA 0.100 5.057 4.640 0.528 0.000 0.213 32 D C 1.119 177.442 176.300 0.038 0.000 1.135 32 D CA 0.738 54.792 54.000 0.090 0.000 0.834 32 D CB 0.543 41.448 40.800 0.175 0.000 1.009 32 D HN 0.442 nan 8.370 nan 0.000 0.507 33 G N -0.090 108.679 108.800 -0.052 0.000 2.176 33 G HA2 -0.166 4.111 3.960 0.528 0.000 0.232 33 G HA3 -0.166 4.111 3.960 0.528 0.000 0.232 33 G C -0.191 174.426 174.900 -0.471 0.000 0.986 33 G CA 0.084 45.021 45.100 -0.271 0.000 0.643 33 G HN 0.300 nan 8.290 nan 0.000 0.522 34 F N -0.619 119.451 119.950 0.199 0.000 2.588 34 F HA 0.682 5.526 4.527 0.528 0.000 0.314 34 F C 0.091 175.915 175.800 0.040 0.000 1.069 34 F CA -1.241 56.879 58.000 0.201 0.000 0.931 34 F CB 2.322 41.397 39.000 0.126 0.000 1.260 34 F HN -0.035 nan 8.300 nan 0.000 0.465 35 V N 2.330 122.371 119.914 0.211 0.000 2.311 35 V HA 0.412 4.849 4.120 0.528 0.000 0.275 35 V C -0.238 175.919 176.094 0.104 0.000 1.022 35 V CA -0.618 61.699 62.300 0.028 0.000 0.830 35 V CB 0.709 32.499 31.823 -0.055 0.000 1.012 35 V HN 0.835 nan 8.190 nan 0.000 0.452 36 S N 3.489 119.230 115.700 0.070 0.000 2.722 36 S HA 0.441 5.228 4.470 0.528 0.000 0.292 36 S C 1.005 175.630 174.600 0.041 0.000 1.135 36 S CA -0.726 57.511 58.200 0.061 0.000 1.003 36 S CB 1.686 64.915 63.200 0.048 0.000 1.067 36 S HN 0.626 nan 8.310 nan 0.000 0.546 37 K N 0.416 120.838 120.400 0.037 0.000 2.218 37 K HA -0.174 4.464 4.320 0.528 0.000 0.205 37 K C 1.405 178.017 176.600 0.020 0.000 1.046 37 K CA 1.750 58.055 56.287 0.030 0.000 0.933 37 K CB -0.243 32.272 32.500 0.025 0.000 0.728 37 K HN 0.686 nan 8.250 nan 0.000 0.454 38 E N 0.617 120.827 120.200 0.017 0.000 2.072 38 E HA -0.128 4.539 4.350 0.528 0.000 0.190 38 E C 1.631 178.232 176.600 0.002 0.000 0.982 38 E CA 1.367 57.773 56.400 0.009 0.000 0.803 38 E CB -0.059 29.646 29.700 0.009 0.000 0.755 38 E HN 0.328 nan 8.360 nan 0.000 0.453 39 D N 0.389 120.788 120.400 -0.003 0.000 2.117 39 D HA -0.106 4.851 4.640 0.528 0.000 0.197 39 D C 2.017 178.305 176.300 -0.021 0.000 0.987 39 D CA 0.879 54.864 54.000 -0.026 0.000 0.829 39 D CB -0.126 40.640 40.800 -0.057 0.000 0.961 39 D HN 0.194 nan 8.370 nan 0.000 0.460 40 I N 0.861 121.430 120.570 -0.001 0.000 2.286 40 I HA -0.242 4.245 4.170 0.528 0.000 0.248 40 I C 2.506 178.632 176.117 0.015 0.000 1.115 40 I CA 0.993 62.303 61.300 0.017 0.000 1.392 40 I CB -0.199 37.826 38.000 0.042 0.000 1.065 40 I HN -0.056 nan 8.210 nan 0.000 0.418 41 K N 1.279 121.687 120.400 0.012 0.000 2.025 41 K HA -0.136 4.501 4.320 0.528 0.000 0.207 41 K C 2.289 178.891 176.600 0.005 0.000 1.049 41 K CA 1.353 57.646 56.287 0.011 0.000 0.933 41 K CB -0.088 32.418 32.500 0.010 0.000 0.714 41 K HN 0.266 nan 8.250 nan 0.000 0.438 42 A N 1.298 124.117 122.820 -0.001 0.000 1.858 42 A HA -0.176 4.461 4.320 0.528 0.000 0.216 42 A C 2.065 179.644 177.584 -0.008 0.000 1.190 42 A CA 1.536 53.569 52.037 -0.006 0.000 0.617 42 A CB -0.623 18.370 19.000 -0.011 0.000 0.827 42 A HN 0.410 nan 8.150 nan 0.000 0.443 43 I N 0.104 120.666 120.570 -0.013 0.000 2.286 43 I HA -0.154 4.333 4.170 0.528 0.000 0.248 43 I C 2.435 178.552 176.117 0.000 0.000 1.115 43 I CA 1.865 63.156 61.300 -0.014 0.000 1.392 43 I CB -0.383 37.601 38.000 -0.026 0.000 1.065 43 I HN 0.241 nan 8.210 nan 0.000 0.418 44 S N 0.290 115.995 115.700 0.008 0.000 2.348 44 S HA -0.195 4.592 4.470 0.528 0.000 0.221 44 S C 1.855 176.462 174.600 0.011 0.000 1.033 44 S CA 1.533 59.742 58.200 0.015 0.000 1.010 44 S CB -0.422 62.791 63.200 0.021 0.000 0.891 44 S HN 0.546 nan 8.310 nan 0.000 0.442 45 E N 0.959 121.163 120.200 0.007 0.000 2.118 45 E HA -0.236 4.431 4.350 0.528 0.000 0.195 45 E C 2.275 178.877 176.600 0.004 0.000 0.992 45 E CA 0.928 57.331 56.400 0.006 0.000 0.804 45 E CB -0.158 29.544 29.700 0.004 0.000 0.741 45 E HN 0.533 nan 8.360 nan 0.000 0.458 46 Q N 0.556 120.357 119.800 0.001 0.000 2.084 46 Q HA -0.146 4.511 4.340 0.528 0.000 0.202 46 Q C 1.898 177.899 176.000 0.002 0.000 0.978 46 Q CA 1.061 56.864 55.803 -0.001 0.000 0.844 46 Q CB 0.106 28.841 28.738 -0.005 0.000 0.898 46 Q HN 0.305 nan 8.270 nan 0.000 0.426 47 L N -0.585 120.641 121.223 0.005 0.000 2.592 47 L HA 0.306 4.963 4.340 0.528 0.000 0.227 47 L C 0.899 177.775 176.870 0.011 0.000 1.127 47 L CA 0.251 55.097 54.840 0.009 0.000 0.884 47 L CB 0.465 42.532 42.059 0.013 0.000 1.065 47 L HN 0.372 nan 8.230 nan 0.000 0.457 48 G N -0.085 108.721 108.800 0.010 0.000 2.302 48 G HA2 -0.007 4.270 3.960 0.528 0.000 0.264 48 G HA3 -0.007 4.270 3.960 0.528 0.000 0.264 48 G C -1.098 173.809 174.900 0.011 0.000 1.335 48 G CA -1.061 44.045 45.100 0.011 0.000 0.982 48 G HN -0.016 nan 8.290 nan 0.000 0.473 49 R N 0.475 120.982 120.500 0.012 0.000 2.484 49 R HA 0.493 5.150 4.340 0.528 0.000 0.293 49 R C 0.602 176.910 176.300 0.014 0.000 1.023 49 R CA 0.588 56.695 56.100 0.012 0.000 1.037 49 R CB 0.728 31.035 30.300 0.011 0.000 0.951 49 R HN 0.875 nan 8.270 nan 0.000 0.418 50 A N 5.474 128.302 122.820 0.013 0.000 2.293 50 A HA 0.476 5.113 4.320 0.528 0.000 0.302 50 A C -1.813 175.780 177.584 0.014 0.000 1.119 50 A CA -1.493 50.553 52.037 0.015 0.000 0.823 50 A CB 0.190 19.197 19.000 0.013 0.000 1.097 50 A HN 0.554 nan 8.150 nan 0.000 0.491 51 P HA 0.213 nan 4.420 nan 0.000 0.272 51 P C -0.954 176.354 177.300 0.013 0.000 1.240 51 P CA -0.258 62.851 63.100 0.015 0.000 0.791 51 P CB 0.401 32.111 31.700 0.017 0.000 0.978 52 D N -0.619 119.787 120.400 0.010 0.000 2.357 52 D HA -0.031 4.926 4.640 0.528 0.000 0.242 52 D C 0.804 177.109 176.300 0.010 0.000 1.153 52 D CA -0.274 53.731 54.000 0.009 0.000 0.918 52 D CB 0.049 40.853 40.800 0.007 0.000 1.181 52 D HN 0.378 nan 8.370 nan 0.000 0.435 53 D N 0.107 120.512 120.400 0.009 0.000 2.170 53 D HA -0.289 4.668 4.640 0.528 0.000 0.193 53 D C 1.739 178.045 176.300 0.010 0.000 1.004 53 D CA 1.882 55.888 54.000 0.010 0.000 0.860 53 D CB 0.137 40.942 40.800 0.008 0.000 0.931 53 D HN 0.488 nan 8.370 nan 0.000 0.448 54 K N -0.005 120.399 120.400 0.007 0.000 2.032 54 K HA -0.231 4.406 4.320 0.528 0.000 0.209 54 K C 2.123 178.727 176.600 0.007 0.000 1.048 54 K CA 1.606 57.896 56.287 0.006 0.000 0.927 54 K CB -0.056 32.446 32.500 0.004 0.000 0.712 54 K HN 0.181 nan 8.250 nan 0.000 0.441 55 E N -0.021 120.183 120.200 0.007 0.000 2.106 55 E HA -0.157 4.510 4.350 0.528 0.000 0.192 55 E C 1.892 178.500 176.600 0.014 0.000 0.984 55 E CA 0.699 57.104 56.400 0.008 0.000 0.806 55 E CB 0.116 29.820 29.700 0.008 0.000 0.750 55 E HN 0.143 nan 8.360 nan 0.000 0.458 56 L N 0.562 121.795 121.223 0.017 0.000 2.046 56 L HA -0.164 4.493 4.340 0.528 0.000 0.208 56 L C 2.274 179.160 176.870 0.026 0.000 1.077 56 L CA 1.814 56.669 54.840 0.024 0.000 0.747 56 L CB -1.396 40.677 42.059 0.022 0.000 0.896 56 L HN 0.213 nan 8.230 nan 0.000 0.432 57 T N -0.160 114.405 114.554 0.019 0.000 2.821 57 T HA -0.070 4.597 4.350 0.528 0.000 0.267 57 T C 1.898 176.608 174.700 0.017 0.000 1.046 57 T CA 1.142 63.253 62.100 0.018 0.000 1.139 57 T CB -0.109 68.766 68.868 0.012 0.000 0.871 57 T HN 0.400 nan 8.240 nan 0.000 0.454 58 A N 2.172 124.999 122.820 0.012 0.000 2.015 58 A HA 0.006 4.643 4.320 0.528 0.000 0.219 58 A C 2.321 179.909 177.584 0.007 0.000 1.163 58 A CA 1.415 53.456 52.037 0.006 0.000 0.646 58 A CB -0.650 18.351 19.000 0.000 0.000 0.806 58 A HN 0.679 nan 8.150 nan 0.000 0.448 59 M N -2.571 117.039 119.600 0.016 0.000 2.394 59 M HA 0.177 4.974 4.480 0.528 0.000 0.266 59 M C 1.719 178.042 176.300 0.039 0.000 1.098 59 M CA 1.106 56.417 55.300 0.019 0.000 1.149 59 M CB -0.424 32.193 32.600 0.027 0.000 1.369 59 M HN 0.141 nan 8.290 nan 0.000 0.450 60 L N 1.662 122.914 121.223 0.047 0.000 2.141 60 L HA -0.015 4.642 4.340 0.528 0.000 0.209 60 L C 2.409 179.309 176.870 0.050 0.000 1.094 60 L CA 1.613 56.491 54.840 0.063 0.000 0.763 60 L CB -0.644 41.450 42.059 0.057 0.000 0.908 60 L HN 0.229 nan 8.230 nan 0.000 0.437 61 K N -0.146 120.272 120.400 0.031 0.000 2.280 61 K HA -0.152 4.485 4.320 0.528 0.000 0.202 61 K C 1.787 178.397 176.600 0.017 0.000 1.047 61 K CA 0.927 57.226 56.287 0.021 0.000 0.942 61 K CB -0.095 32.411 32.500 0.011 0.000 0.739 61 K HN 0.512 nan 8.250 nan 0.000 0.457 62 E N 0.304 120.513 120.200 0.014 0.000 2.347 62 E HA -0.042 4.625 4.350 0.528 0.000 0.196 62 E C 0.138 176.748 176.600 0.016 0.000 1.008 62 E CA 0.121 56.522 56.400 0.001 0.000 0.852 62 E CB 0.171 29.858 29.700 -0.022 0.000 0.783 62 E HN 0.140 nan 8.360 nan 0.000 0.505 63 A N 2.900 125.746 122.820 0.044 0.000 2.478 63 A HA 0.226 4.863 4.320 0.528 0.000 0.327 63 A C -2.247 175.370 177.584 0.055 0.000 1.431 63 A CA -1.450 50.627 52.037 0.065 0.000 1.014 63 A CB 0.060 19.130 19.000 0.117 0.000 1.143 63 A HN -0.078 nan 8.150 nan 0.000 0.532 64 P HA 0.373 nan 4.420 nan 0.000 0.244 64 P C 0.306 177.629 177.300 0.039 0.000 1.769 64 P CA 0.745 63.864 63.100 0.031 0.000 1.102 64 P CB -0.068 31.643 31.700 0.019 0.000 1.937 65 G N 3.597 112.425 108.800 0.048 0.000 2.334 65 G HA2 0.015 4.292 3.960 0.528 0.000 0.566 65 G HA3 0.015 4.292 3.960 0.528 0.000 0.566 65 G C -3.314 171.636 174.900 0.084 0.000 1.413 65 G CA -1.096 44.035 45.100 0.053 0.000 0.993 65 G HN 0.214 nan 8.290 nan 0.000 0.642 66 P HA 0.075 nan 4.420 nan 0.000 0.262 66 P C 0.076 177.531 177.300 0.259 0.000 1.151 66 P CA -0.087 63.093 63.100 0.133 0.000 0.757 66 P CB 0.549 32.311 31.700 0.103 0.000 0.754 67 L N 4.437 125.850 121.223 0.317 0.000 2.399 67 L HA 0.146 4.803 4.340 0.528 0.000 0.257 67 L C 0.508 177.682 176.870 0.507 0.000 1.236 67 L CA -0.460 54.599 54.840 0.365 0.000 1.144 67 L CB -1.836 40.418 42.059 0.325 0.000 1.379 67 L HN 0.337 nan 8.230 nan 0.000 0.414 68 N N 0.745 119.686 118.700 0.402 0.000 2.476 68 N HA 0.109 5.166 4.740 0.528 0.000 0.287 68 N C 0.924 176.428 175.510 -0.010 0.000 1.262 68 N CA -0.429 52.748 53.050 0.212 0.000 0.980 68 N CB -0.113 38.413 38.487 0.065 0.000 1.163 68 N HN 0.242 nan 8.380 nan 0.000 0.592 69 F N -0.485 119.004 119.950 -0.769 0.000 2.161 69 F HA -0.201 4.643 4.527 0.528 0.000 0.300 69 F C 1.832 177.479 175.800 -0.254 0.000 1.089 69 F CA 1.543 58.949 58.000 -0.990 0.000 1.282 69 F CB -0.221 38.112 39.000 -1.112 0.000 1.010 69 F HN 0.465 nan 8.300 nan 0.000 0.485 70 T N 0.691 115.044 114.554 -0.334 0.000 2.720 70 T HA -0.289 4.378 4.350 0.528 0.000 0.268 70 T C 1.742 176.336 174.700 -0.177 0.000 1.037 70 T CA 1.815 63.752 62.100 -0.273 0.000 1.144 70 T CB -0.323 68.484 68.868 -0.101 0.000 0.864 70 T HN 0.278 nan 8.240 nan 0.000 0.444 71 M N 0.575 120.153 119.600 -0.037 0.000 2.132 71 M HA 0.102 4.899 4.480 0.528 0.000 0.263 71 M C 1.740 178.107 176.300 0.112 0.000 1.065 71 M CA 1.255 56.590 55.300 0.058 0.000 1.122 71 M CB -0.785 31.901 32.600 0.144 0.000 1.365 71 M HN 0.247 nan 8.290 nan 0.000 0.411 72 F N 0.101 120.043 119.950 -0.013 0.000 2.069 72 F HA -0.215 4.629 4.527 0.530 0.000 0.298 72 F C 1.911 177.712 175.800 0.001 0.000 1.113 72 F CA 1.939 60.002 58.000 0.105 0.000 1.214 72 F CB -0.666 38.496 39.000 0.271 0.000 0.978 72 F HN 0.244 nan 8.300 nan 0.000 0.474 73 L N -0.383 120.736 121.223 -0.173 0.000 2.131 73 L HA -0.140 4.518 4.340 0.528 0.000 0.210 73 L C 2.572 179.380 176.870 -0.103 0.000 1.092 73 L CA 2.077 56.764 54.840 -0.255 0.000 0.759 73 L CB -1.177 40.537 42.059 -0.574 0.000 0.903 73 L HN 0.297 nan 8.230 nan 0.000 0.435 74 S N -0.130 115.513 115.700 -0.096 0.000 2.356 74 S HA -0.186 4.601 4.470 0.528 0.000 0.223 74 S C 2.099 176.684 174.600 -0.025 0.000 1.032 74 S CA 1.599 59.770 58.200 -0.049 0.000 1.005 74 S CB -0.588 62.589 63.200 -0.038 0.000 0.867 74 S HN 0.613 nan 8.310 nan 0.000 0.449 75 I N -2.210 118.351 120.570 -0.015 0.000 2.493 75 I HA 0.039 4.526 4.170 0.528 0.000 0.254 75 I C 1.968 178.008 176.117 -0.128 0.000 1.160 75 I CA 1.298 62.559 61.300 -0.065 0.000 1.445 75 I CB -0.621 37.334 38.000 -0.075 0.000 1.086 75 I HN 0.192 nan 8.210 nan 0.000 0.433 76 F N 2.348 122.160 119.950 -0.231 0.000 2.163 76 F HA -0.132 4.712 4.527 0.529 0.000 0.297 76 F C 2.911 178.639 175.800 -0.121 0.000 1.094 76 F CA 1.810 59.686 58.000 -0.206 0.000 1.290 76 F CB -0.172 38.667 39.000 -0.268 0.000 1.017 76 F HN 0.140 nan 8.300 nan 0.000 0.483 77 S N -0.604 115.137 115.700 0.068 0.000 2.402 77 S HA -0.165 4.622 4.470 0.528 0.000 0.229 77 S C 1.480 176.072 174.600 -0.013 0.000 1.021 77 S CA 1.301 59.517 58.200 0.025 0.000 0.974 77 S CB -0.519 62.687 63.200 0.011 0.000 0.800 77 S HN 0.263 nan 8.310 nan 0.000 0.484 78 D N 1.853 122.233 120.400 -0.033 0.000 2.144 78 D HA -0.032 4.925 4.640 0.528 0.000 0.199 78 D C 1.890 178.151 176.300 -0.064 0.000 0.984 78 D CA 1.173 55.145 54.000 -0.046 0.000 0.834 78 D CB -0.271 40.498 40.800 -0.051 0.000 0.955 78 D HN 0.329 nan 8.370 nan 0.000 0.465 79 K N 0.376 120.715 120.400 -0.103 0.000 2.057 79 K HA 0.056 4.693 4.320 0.528 0.000 0.206 79 K C 1.864 178.413 176.600 -0.085 0.000 1.050 79 K CA 0.683 56.891 56.287 -0.132 0.000 0.935 79 K CB -0.197 32.151 32.500 -0.254 0.000 0.715 79 K HN 0.122 nan 8.250 nan 0.000 0.439 80 L N 0.985 122.177 121.223 -0.052 0.000 2.492 80 L HA 0.094 4.751 4.340 0.528 0.000 0.223 80 L C 0.669 177.534 176.870 -0.009 0.000 1.132 80 L CA -0.110 54.720 54.840 -0.017 0.000 0.850 80 L CB -0.353 41.720 42.059 0.024 0.000 0.966 80 L HN 0.105 nan 8.230 nan 0.000 0.454 81 S N -0.064 115.628 115.700 -0.014 0.000 2.584 81 S HA 0.344 5.131 4.470 0.528 0.000 0.270 81 S C 1.197 175.792 174.600 -0.009 0.000 1.346 81 S CA 0.063 58.258 58.200 -0.008 0.000 1.018 81 S CB 1.091 64.284 63.200 -0.012 0.000 0.899 81 S HN 0.444 nan 8.310 nan 0.000 0.542 82 G N 0.878 109.675 108.800 -0.004 0.000 2.221 82 G HA2 -0.166 4.111 3.960 0.528 0.000 0.265 82 G HA3 -0.166 4.111 3.960 0.528 0.000 0.265 82 G C 0.121 175.020 174.900 -0.001 0.000 1.041 82 G CA 0.303 45.401 45.100 -0.003 0.000 0.807 82 G HN 1.676 nan 8.290 nan 0.000 0.502 83 T N -2.460 112.096 114.554 0.004 0.000 2.932 83 T HA 0.654 5.321 4.350 0.528 0.000 0.289 83 T C -0.294 174.414 174.700 0.013 0.000 1.039 83 T CA -0.740 61.365 62.100 0.008 0.000 1.024 83 T CB 2.656 71.529 68.868 0.009 0.000 1.090 83 T HN 0.060 nan 8.240 nan 0.000 0.496 84 D N 1.630 122.040 120.400 0.018 0.000 2.344 84 D HA 0.294 5.251 4.640 0.528 0.000 0.244 84 D C 0.697 177.015 176.300 0.030 0.000 1.134 84 D CA -0.028 53.986 54.000 0.022 0.000 0.930 84 D CB 1.388 42.201 40.800 0.022 0.000 1.175 84 D HN 0.770 nan 8.370 nan 0.000 0.437 85 S N 0.047 115.767 115.700 0.033 0.000 2.603 85 S HA 0.041 4.828 4.470 0.528 0.000 0.268 85 S C 1.106 175.740 174.600 0.056 0.000 1.317 85 S CA -0.600 57.623 58.200 0.038 0.000 1.012 85 S CB 1.905 65.126 63.200 0.035 0.000 0.926 85 S HN 0.457 nan 8.310 nan 0.000 0.539 86 E N 0.541 120.776 120.200 0.058 0.000 2.114 86 E HA -0.265 4.402 4.350 0.528 0.000 0.199 86 E C 1.819 178.479 176.600 0.100 0.000 1.008 86 E CA 1.911 58.358 56.400 0.078 0.000 0.810 86 E CB -0.169 29.567 29.700 0.059 0.000 0.739 86 E HN 0.873 nan 8.360 nan 0.000 0.456 87 E N -0.283 119.963 120.200 0.078 0.000 2.051 87 E HA -0.127 4.540 4.350 0.528 0.000 0.192 87 E C 1.958 178.611 176.600 0.089 0.000 0.991 87 E CA 2.007 58.457 56.400 0.082 0.000 0.799 87 E CB -0.209 29.526 29.700 0.058 0.000 0.748 87 E HN 0.088 nan 8.360 nan 0.000 0.449 88 T N 0.556 115.152 114.554 0.069 0.000 2.746 88 T HA -0.087 4.580 4.350 0.528 0.000 0.267 88 T C 1.876 176.617 174.700 0.068 0.000 1.039 88 T CA 1.405 63.538 62.100 0.055 0.000 1.142 88 T CB -0.240 68.649 68.868 0.035 0.000 0.866 88 T HN 0.152 nan 8.240 nan 0.000 0.444 89 I N 0.534 121.161 120.570 0.094 0.000 2.202 89 I HA -0.145 4.343 4.170 0.528 0.000 0.242 89 I C 2.842 179.101 176.117 0.237 0.000 1.091 89 I CA 1.180 62.550 61.300 0.116 0.000 1.368 89 I CB -0.342 37.756 38.000 0.164 0.000 1.058 89 I HN 0.111 nan 8.210 nan 0.000 0.410 90 R N 1.106 121.784 120.500 0.296 0.000 2.083 90 R HA -0.198 4.459 4.340 0.528 0.000 0.237 90 R C 2.079 178.557 176.300 0.296 0.000 1.137 90 R CA 1.897 58.236 56.100 0.397 0.000 0.951 90 R CB -0.180 30.302 30.300 0.303 0.000 0.851 90 R HN 0.369 nan 8.270 nan 0.000 0.434 91 N N 0.476 119.280 118.700 0.174 0.000 2.223 91 N HA -0.128 4.929 4.740 0.528 0.000 0.185 91 N C 1.539 177.081 175.510 0.054 0.000 1.016 91 N CA 1.289 54.403 53.050 0.106 0.000 0.863 91 N CB -0.329 38.196 38.487 0.063 0.000 0.983 91 N HN 0.308 nan 8.380 nan 0.000 0.429 92 A N 0.623 123.466 122.820 0.038 0.000 1.858 92 A HA -0.093 4.544 4.320 0.528 0.000 0.216 92 A C 2.113 179.710 177.584 0.023 0.000 1.190 92 A CA 1.048 53.070 52.037 -0.025 0.000 0.617 92 A CB -1.064 17.875 19.000 -0.101 0.000 0.827 92 A HN 0.230 nan 8.150 nan 0.000 0.443 93 F N 0.100 120.031 119.950 -0.032 0.000 2.134 93 F HA -0.162 4.695 4.527 0.550 0.000 0.299 93 F C 2.800 178.377 175.800 -0.371 0.000 1.097 93 F CA 0.936 58.793 58.000 -0.239 0.000 1.264 93 F CB -0.168 38.472 39.000 -0.601 0.000 1.001 93 F HN 0.278 nan 8.300 nan 0.000 0.479 94 A N -0.277 122.480 122.820 -0.105 0.000 2.070 94 A HA -0.210 4.427 4.320 0.528 0.000 0.220 94 A C 2.091 179.668 177.584 -0.012 0.000 1.159 94 A CA 1.263 53.301 52.037 0.002 0.000 0.656 94 A CB -0.794 18.299 19.000 0.153 0.000 0.800 94 A HN 0.412 nan 8.150 nan 0.000 0.453 95 M N -1.751 117.774 119.600 -0.124 0.000 2.549 95 M HA -0.039 4.758 4.480 0.528 0.000 0.260 95 M C 0.385 176.383 176.300 -0.504 0.000 1.076 95 M CA 1.105 56.191 55.300 -0.357 0.000 1.090 95 M CB -0.175 32.076 32.600 -0.583 0.000 1.418 95 M HN 0.497 nan 8.290 nan 0.000 0.486 96 F N -1.297 118.670 119.950 0.028 0.000 2.661 96 F HA 0.157 4.634 4.527 -0.084 0.000 0.306 96 F C 0.400 176.324 175.800 0.208 0.000 1.094 96 F CA -0.447 57.630 58.000 0.127 0.000 1.254 96 F CB 0.282 39.297 39.000 0.024 0.000 1.040 96 F HN -0.060 nan 8.300 nan 0.000 0.562 97 D N -0.061 120.480 120.400 0.235 0.000 2.607 97 D HA 0.164 5.121 4.640 0.528 0.000 0.318 97 D C 0.998 177.392 176.300 0.157 0.000 1.212 97 D CA 0.060 54.206 54.000 0.243 0.000 0.861 97 D CB 0.392 41.392 40.800 0.333 0.000 1.064 97 D HN -0.080 nan 8.370 nan 0.000 0.500 98 E N 0.499 120.767 120.200 0.113 0.000 2.085 98 E HA -0.213 4.454 4.350 0.528 0.000 0.194 98 E C 1.380 178.022 176.600 0.069 0.000 0.994 98 E CA 1.090 57.530 56.400 0.067 0.000 0.801 98 E CB -0.036 29.691 29.700 0.045 0.000 0.743 98 E HN 0.518 nan 8.360 nan 0.000 0.453 99 Q N 0.341 120.189 119.800 0.079 0.000 2.482 99 Q HA -0.071 4.586 4.340 0.528 0.000 0.209 99 Q C -0.691 175.356 176.000 0.078 0.000 0.961 99 Q CA 0.227 56.070 55.803 0.066 0.000 0.945 99 Q CB 0.068 28.840 28.738 0.057 0.000 1.012 99 Q HN 0.216 nan 8.270 nan 0.000 0.515 100 E N -0.697 119.570 120.200 0.111 0.000 2.320 100 E HA -0.240 4.427 4.350 0.528 0.000 0.234 100 E C 0.376 177.036 176.600 0.101 0.000 1.183 100 E CA 0.567 57.042 56.400 0.125 0.000 0.713 100 E CB -1.936 27.818 29.700 0.089 0.000 1.226 100 E HN 0.588 nan 8.360 nan 0.000 0.382 101 T N -2.213 112.412 114.554 0.117 0.000 3.055 101 T HA -0.075 4.592 4.350 0.528 0.000 0.265 101 T C 1.024 175.734 174.700 0.015 0.000 1.111 101 T CA 0.625 62.766 62.100 0.069 0.000 1.118 101 T CB 0.209 69.127 68.868 0.084 0.000 0.909 101 T HN 0.188 nan 8.240 nan 0.000 0.501 102 K N -0.151 120.264 120.400 0.025 0.000 3.470 102 K HA -0.079 4.558 4.320 0.528 0.000 0.305 102 K C -0.301 175.959 176.600 -0.567 0.000 1.363 102 K CA 0.982 57.088 56.287 -0.302 0.000 0.927 102 K CB -1.686 30.665 32.500 -0.248 0.000 1.355 102 K HN 0.529 nan 8.250 nan 0.000 0.466 103 K N -0.151 120.212 120.400 -0.062 0.000 2.495 103 K HA 0.640 5.277 4.320 0.528 0.000 0.268 103 K C -0.235 176.605 176.600 0.400 0.000 1.008 103 K CA -0.868 55.462 56.287 0.072 0.000 0.882 103 K CB 2.023 34.537 32.500 0.023 0.000 1.443 103 K HN -0.035 nan 8.250 nan 0.000 0.447 104 L N 1.376 122.848 121.223 0.415 0.000 2.401 104 L HA 0.359 5.016 4.340 0.528 0.000 0.266 104 L C -0.556 176.497 176.870 0.304 0.000 0.991 104 L CA -1.205 53.874 54.840 0.398 0.000 0.818 104 L CB 2.037 44.332 42.059 0.393 0.000 1.321 104 L HN 0.458 nan 8.230 nan 0.000 0.413 105 N N 1.514 120.373 118.700 0.265 0.000 2.454 105 N HA -0.006 5.051 4.740 0.528 0.000 0.260 105 N C 0.932 176.536 175.510 0.157 0.000 1.218 105 N CA -0.054 53.103 53.050 0.179 0.000 0.904 105 N CB 0.974 39.540 38.487 0.131 0.000 1.065 105 N HN 0.572 nan 8.380 nan 0.000 0.462 106 I N 2.515 123.152 120.570 0.112 0.000 2.248 106 I HA -0.282 4.205 4.170 0.528 0.000 0.248 106 I C 2.133 178.206 176.117 -0.074 0.000 1.107 106 I CA 1.653 62.976 61.300 0.038 0.000 1.373 106 I CB -0.156 37.862 38.000 0.030 0.000 1.055 106 I HN 0.649 nan 8.210 nan 0.000 0.418 107 E N -0.579 119.605 120.200 -0.027 0.000 2.152 107 E HA -0.287 4.380 4.350 0.528 0.000 0.192 107 E C 2.231 178.833 176.600 0.004 0.000 0.983 107 E CA 1.248 57.617 56.400 -0.052 0.000 0.818 107 E CB -1.254 28.432 29.700 -0.022 0.000 0.758 107 E HN 0.599 nan 8.360 nan 0.000 0.467 108 Y N 1.841 122.085 120.300 -0.092 0.000 2.133 108 Y HA -0.128 4.749 4.550 0.545 0.000 0.287 108 Y C 2.339 178.144 175.900 -0.158 0.000 1.134 108 Y CA 1.207 59.251 58.100 -0.093 0.000 1.133 108 Y CB -0.618 37.821 38.460 -0.035 0.000 0.987 108 Y HN 0.075 nan 8.280 nan 0.000 0.502 109 I N 0.742 121.167 120.570 -0.241 0.000 2.286 109 I HA -0.252 4.235 4.170 0.528 0.000 0.248 109 I C 2.214 178.124 176.117 -0.345 0.000 1.115 109 I CA 1.633 62.678 61.300 -0.426 0.000 1.392 109 I CB -0.578 37.131 38.000 -0.486 0.000 1.065 109 I HN 0.141 nan 8.210 nan 0.000 0.418 110 K N -0.113 120.102 120.400 -0.308 0.000 2.057 110 K HA -0.208 4.429 4.320 0.528 0.000 0.207 110 K C 1.918 178.375 176.600 -0.238 0.000 1.049 110 K CA 1.619 57.700 56.287 -0.343 0.000 0.931 110 K CB -0.342 31.859 32.500 -0.498 0.000 0.714 110 K HN 0.361 nan 8.250 nan 0.000 0.440 111 D N 1.177 121.464 120.400 -0.189 0.000 2.117 111 D HA -0.119 4.838 4.640 0.528 0.000 0.197 111 D C 1.868 178.054 176.300 -0.191 0.000 0.987 111 D CA 0.986 54.907 54.000 -0.132 0.000 0.829 111 D CB -0.036 40.743 40.800 -0.035 0.000 0.961 111 D HN 0.051 nan 8.370 nan 0.000 0.460 112 L N -0.141 120.888 121.223 -0.323 0.000 2.012 112 L HA -0.165 4.492 4.340 0.528 0.000 0.210 112 L C 2.679 179.318 176.870 -0.386 0.000 1.073 112 L CA 0.806 55.387 54.840 -0.431 0.000 0.748 112 L CB -0.346 41.257 42.059 -0.759 0.000 0.891 112 L HN 0.139 nan 8.230 nan 0.000 0.431 113 L N -0.895 120.076 121.223 -0.419 0.000 2.109 113 L HA -0.172 4.485 4.340 0.528 0.000 0.207 113 L C 2.492 179.178 176.870 -0.306 0.000 1.086 113 L CA 1.193 55.717 54.840 -0.526 0.000 0.760 113 L CB -0.326 41.305 42.059 -0.713 0.000 0.910 113 L HN 0.314 nan 8.230 nan 0.000 0.437 114 E N 0.327 120.432 120.200 -0.158 0.000 2.190 114 E HA -0.085 4.582 4.350 0.528 0.000 0.191 114 E C 1.259 177.843 176.600 -0.026 0.000 0.978 114 E CA 0.655 57.038 56.400 -0.029 0.000 0.839 114 E CB 0.315 30.003 29.700 -0.019 0.000 0.787 114 E HN 0.533 nan 8.360 nan 0.000 0.473 115 N N -1.105 117.557 118.700 -0.063 0.000 2.205 115 N HA 0.179 5.236 4.740 0.528 0.000 0.201 115 N C -0.580 174.904 175.510 -0.043 0.000 1.128 115 N CA -0.151 52.874 53.050 -0.041 0.000 0.867 115 N CB 0.770 39.234 38.487 -0.039 0.000 0.996 115 N HN -0.025 nan 8.380 nan 0.000 0.503 116 M N -1.000 118.556 119.600 -0.072 0.000 2.727 116 M HA 0.485 5.282 4.480 0.528 0.000 0.300 116 M C 0.865 177.129 176.300 -0.060 0.000 1.246 116 M CA -0.469 54.793 55.300 -0.063 0.000 0.835 116 M CB 1.915 34.462 32.600 -0.087 0.000 1.755 116 M HN 0.072 nan 8.290 nan 0.000 0.473 117 G N 0.361 109.139 108.800 -0.036 0.000 2.596 117 G HA2 -0.210 4.067 3.960 0.528 0.000 0.295 117 G HA3 -0.210 4.067 3.960 0.528 0.000 0.295 117 G C -0.629 174.273 174.900 0.003 0.000 1.240 117 G CA 0.061 45.148 45.100 -0.021 0.000 0.985 117 G HN 0.745 nan 8.290 nan 0.000 0.555 118 D N 2.824 123.238 120.400 0.025 0.000 2.522 118 D HA 0.287 5.244 4.640 0.528 0.000 0.218 118 D C 0.406 176.775 176.300 0.115 0.000 1.149 118 D CA -0.167 53.868 54.000 0.059 0.000 0.981 118 D CB -0.523 40.316 40.800 0.066 0.000 1.041 118 D HN 0.366 nan 8.370 nan 0.000 0.518 119 N N 1.229 119.979 118.700 0.082 0.000 2.030 119 N HA -0.159 4.898 4.740 0.528 0.000 0.292 119 N C 0.115 175.771 175.510 0.243 0.000 1.315 119 N CA 0.667 53.787 53.050 0.117 0.000 0.810 119 N CB 0.063 38.589 38.487 0.065 0.000 1.048 119 N HN 0.337 nan 8.380 nan 0.000 0.492 120 F N 1.247 121.185 119.950 -0.020 0.000 2.553 120 F HA -0.032 4.825 4.527 0.550 0.000 0.356 120 F C 1.440 177.241 175.800 0.001 0.000 1.142 120 F CA -0.787 57.210 58.000 -0.004 0.000 1.322 120 F CB 0.506 39.514 39.000 0.013 0.000 1.126 120 F HN 0.559 nan 8.300 nan 0.000 0.599 121 N N 1.922 120.677 118.700 0.091 0.000 2.447 121 N HA 0.155 5.212 4.740 0.528 0.000 0.271 121 N C 0.362 175.916 175.510 0.074 0.000 1.226 121 N CA -0.686 52.397 53.050 0.054 0.000 0.980 121 N CB 0.512 38.999 38.487 -0.000 0.000 1.206 121 N HN 0.275 nan 8.380 nan 0.000 0.558 122 K N -0.448 119.983 120.400 0.052 0.000 2.103 122 K HA -0.183 4.454 4.320 0.528 0.000 0.207 122 K C 0.863 177.499 176.600 0.061 0.000 1.048 122 K CA 1.478 57.799 56.287 0.057 0.000 0.930 122 K CB -0.448 32.073 32.500 0.034 0.000 0.716 122 K HN 0.720 nan 8.250 nan 0.000 0.444 123 D N 1.002 121.421 120.400 0.031 0.000 2.117 123 D HA -0.115 4.842 4.640 0.528 0.000 0.198 123 D C 1.617 177.932 176.300 0.025 0.000 0.982 123 D CA 1.126 55.139 54.000 0.023 0.000 0.828 123 D CB 0.180 40.977 40.800 -0.005 0.000 0.967 123 D HN 0.260 nan 8.370 nan 0.000 0.464 124 E N -0.760 119.429 120.200 -0.019 0.000 2.077 124 E HA -0.163 4.504 4.350 0.528 0.000 0.193 124 E C 2.146 178.840 176.600 0.156 0.000 0.989 124 E CA 0.720 57.066 56.400 -0.090 0.000 0.800 124 E CB -0.021 29.404 29.700 -0.459 0.000 0.746 124 E HN 0.298 nan 8.360 nan 0.000 0.452 125 M N 0.211 119.972 119.600 0.269 0.000 2.067 125 M HA -0.168 4.630 4.480 0.528 0.000 0.260 125 M C 2.347 178.867 176.300 0.366 0.000 1.069 125 M CA 1.553 57.096 55.300 0.405 0.000 1.117 125 M CB -0.920 31.841 32.600 0.269 0.000 1.334 125 M HN 0.028 nan 8.290 nan 0.000 0.407 126 R N -0.084 120.542 120.500 0.211 0.000 2.073 126 R HA -0.109 4.548 4.340 0.528 0.000 0.234 126 R C 2.214 178.618 176.300 0.173 0.000 1.134 126 R CA 1.568 57.773 56.100 0.175 0.000 0.952 126 R CB -0.092 30.269 30.300 0.102 0.000 0.850 126 R HN 0.304 nan 8.270 nan 0.000 0.433 127 M N -0.485 119.193 119.600 0.130 0.000 2.175 127 M HA -0.129 4.668 4.480 0.528 0.000 0.264 127 M C 2.017 178.391 176.300 0.123 0.000 1.063 127 M CA 1.765 57.126 55.300 0.102 0.000 1.119 127 M CB -0.110 32.522 32.600 0.053 0.000 1.377 127 M HN 0.234 nan 8.290 nan 0.000 0.415 128 T N 0.267 114.907 114.554 0.143 0.000 2.737 128 T HA -0.094 4.573 4.350 0.528 0.000 0.265 128 T C 1.236 175.885 174.700 -0.086 0.000 1.038 128 T CA 1.339 63.467 62.100 0.047 0.000 1.144 128 T CB -0.297 68.548 68.868 -0.038 0.000 0.866 128 T HN 0.251 nan 8.240 nan 0.000 0.434 129 F N 1.276 121.319 119.950 0.155 0.000 2.780 129 F HA 0.283 5.121 4.527 0.518 0.000 0.299 129 F C 2.109 177.988 175.800 0.132 0.000 1.146 129 F CA 0.093 58.174 58.000 0.135 0.000 1.428 129 F CB -0.160 38.879 39.000 0.065 0.000 1.115 129 F HN 0.042 nan 8.300 nan 0.000 0.583 130 K N 0.580 121.120 120.400 0.233 0.000 2.217 130 K HA -0.123 4.514 4.320 0.528 0.000 0.202 130 K C 1.384 178.075 176.600 0.151 0.000 1.051 130 K CA 1.288 57.676 56.287 0.167 0.000 0.952 130 K CB 0.143 32.718 32.500 0.124 0.000 0.736 130 K HN 0.122 nan 8.250 nan 0.000 0.453 131 E N 0.321 120.618 120.200 0.161 0.000 2.364 131 E HA 0.090 4.757 4.350 0.528 0.000 0.196 131 E C 0.234 176.957 176.600 0.206 0.000 0.990 131 E CA 0.216 56.708 56.400 0.153 0.000 0.886 131 E CB 0.271 30.052 29.700 0.136 0.000 0.866 131 E HN 0.317 nan 8.360 nan 0.000 0.493 132 A N 4.197 127.174 122.820 0.263 0.000 2.546 132 A HA 0.129 4.766 4.320 0.528 0.000 0.243 132 A C -1.974 175.736 177.584 0.210 0.000 1.063 132 A CA -0.689 51.541 52.037 0.322 0.000 0.757 132 A CB -0.350 18.879 19.000 0.381 0.000 0.991 132 A HN -0.102 nan 8.150 nan 0.000 0.503 133 P HA 0.362 nan 4.420 nan 0.000 0.280 133 P C -1.029 176.261 177.300 -0.016 0.000 1.386 133 P CA 0.033 63.133 63.100 -0.000 0.000 0.899 133 P CB 0.707 32.360 31.700 -0.078 0.000 1.098 134 V N 4.533 124.490 119.914 0.070 0.000 2.709 134 V HA 0.533 4.970 4.120 0.528 0.000 0.308 134 V C 0.017 176.146 176.094 0.058 0.000 1.062 134 V CA -0.522 61.837 62.300 0.098 0.000 0.901 134 V CB 2.262 34.197 31.823 0.187 0.000 1.003 134 V HN 0.666 nan 8.190 nan 0.000 0.425 135 E N 2.664 122.889 120.200 0.042 0.000 2.363 135 E HA 0.561 5.229 4.350 0.528 0.000 0.281 135 E C 0.284 176.900 176.600 0.027 0.000 0.953 135 E CA -0.352 56.065 56.400 0.028 0.000 0.778 135 E CB 1.791 31.497 29.700 0.010 0.000 1.220 135 E HN 1.218 nan 8.360 nan 0.000 0.431 136 G N 1.539 110.353 108.800 0.025 0.000 2.203 136 G HA2 -0.137 4.140 3.960 0.528 0.000 0.263 136 G HA3 -0.137 4.140 3.960 0.528 0.000 0.263 136 G C 1.030 175.950 174.900 0.032 0.000 1.012 136 G CA 0.775 45.889 45.100 0.023 0.000 0.749 136 G HN 1.903 nan 8.290 nan 0.000 0.512 137 G N -1.629 107.195 108.800 0.041 0.000 2.153 137 G HA2 -0.238 4.039 3.960 0.528 0.000 0.252 137 G HA3 -0.238 4.039 3.960 0.528 0.000 0.252 137 G C 0.229 175.174 174.900 0.076 0.000 0.994 137 G CA 1.074 46.203 45.100 0.048 0.000 0.698 137 G HN 1.040 nan 8.290 nan 0.000 0.521 138 K N -0.191 120.259 120.400 0.084 0.000 2.358 138 K HA 0.472 5.110 4.320 0.528 0.000 0.260 138 K C -0.729 175.958 176.600 0.144 0.000 0.956 138 K CA -1.066 55.286 56.287 0.110 0.000 0.834 138 K CB 1.670 34.207 32.500 0.061 0.000 1.102 138 K HN 0.208 nan 8.250 nan 0.000 0.431 139 F N 3.253 123.227 119.950 0.040 0.000 2.421 139 F HA 0.098 4.946 4.527 0.535 0.000 0.358 139 F C 0.411 176.199 175.800 -0.020 0.000 1.115 139 F CA -0.544 57.469 58.000 0.022 0.000 1.160 139 F CB 0.634 39.655 39.000 0.034 0.000 1.123 139 F HN 0.400 nan 8.300 nan 0.000 0.508 140 D N 6.511 126.569 120.400 -0.569 0.000 2.453 140 D HA -0.029 4.928 4.640 0.528 0.000 0.223 140 D C 0.749 176.558 176.300 -0.819 0.000 1.183 140 D CA -0.194 53.477 54.000 -0.548 0.000 0.933 140 D CB -0.006 40.584 40.800 -0.349 0.000 1.038 140 D HN 0.668 nan 8.370 nan 0.000 0.513 141 Y N 1.584 121.432 120.300 -0.752 0.000 2.421 141 Y HA -0.074 4.809 4.550 0.556 0.000 0.292 141 Y C 1.583 177.276 175.900 -0.345 0.000 1.136 141 Y CA 0.232 57.858 58.100 -0.791 0.000 1.255 141 Y CB -0.486 37.388 38.460 -0.976 0.000 0.991 141 Y HN 0.115 nan 8.280 nan 0.000 0.552 142 V N 1.042 120.701 119.914 -0.425 0.000 2.379 142 V HA -0.231 4.206 4.120 0.528 0.000 0.245 142 V C 2.567 178.593 176.094 -0.114 0.000 1.044 142 V CA 2.170 64.359 62.300 -0.185 0.000 1.036 142 V CB -0.641 31.019 31.823 -0.271 0.000 0.664 142 V HN 0.357 nan 8.190 nan 0.000 0.453 143 K N -0.443 119.850 120.400 -0.178 0.000 2.057 143 K HA -0.191 4.446 4.320 0.528 0.000 0.207 143 K C 2.096 178.648 176.600 -0.081 0.000 1.049 143 K CA 1.769 57.982 56.287 -0.123 0.000 0.931 143 K CB -0.285 32.129 32.500 -0.143 0.000 0.714 143 K HN 0.410 nan 8.250 nan 0.000 0.440 144 F N 1.216 121.001 119.950 -0.276 0.000 2.134 144 F HA -0.208 4.637 4.527 0.530 0.000 0.299 144 F C 1.989 177.784 175.800 -0.008 0.000 1.097 144 F CA 1.769 59.656 58.000 -0.188 0.000 1.264 144 F CB -0.357 38.425 39.000 -0.364 0.000 1.001 144 F HN -0.027 nan 8.300 nan 0.000 0.479 145 T N 0.545 115.155 114.554 0.094 0.000 2.777 145 T HA -0.116 4.551 4.350 0.528 0.000 0.266 145 T C 2.220 176.908 174.700 -0.021 0.000 1.040 145 T CA 1.181 63.350 62.100 0.115 0.000 1.141 145 T CB -0.739 68.315 68.868 0.311 0.000 0.868 145 T HN 0.380 nan 8.240 nan 0.000 0.444 146 A N 1.820 124.625 122.820 -0.026 0.000 1.908 146 A HA -0.147 4.490 4.320 0.528 0.000 0.218 146 A C 2.315 179.851 177.584 -0.081 0.000 1.181 146 A CA 2.069 54.082 52.037 -0.040 0.000 0.627 146 A CB -0.775 18.202 19.000 -0.039 0.000 0.818 146 A HN 0.566 nan 8.150 nan 0.000 0.445 147 M N 0.434 119.950 119.600 -0.140 0.000 2.067 147 M HA -0.139 4.659 4.480 0.528 0.000 0.260 147 M C 2.139 178.329 176.300 -0.182 0.000 1.069 147 M CA 2.546 57.750 55.300 -0.159 0.000 1.117 147 M CB -0.469 32.013 32.600 -0.196 0.000 1.334 147 M HN 0.558 nan 8.290 nan 0.000 0.407 148 I N -1.756 118.633 120.570 -0.302 0.000 2.614 148 I HA -0.165 4.323 4.170 0.528 0.000 0.258 148 I C 1.346 177.400 176.117 -0.106 0.000 1.189 148 I CA 1.202 62.361 61.300 -0.235 0.000 1.462 148 I CB -0.517 37.283 38.000 -0.333 0.000 1.092 148 I HN 0.181 nan 8.210 nan 0.000 0.442 149 K N 1.429 121.783 120.400 -0.077 0.000 2.393 149 K HA 0.245 4.882 4.320 0.528 0.000 0.193 149 K C 1.488 178.078 176.600 -0.017 0.000 1.026 149 K CA 0.758 57.029 56.287 -0.026 0.000 1.064 149 K CB 0.229 32.728 32.500 -0.001 0.000 0.833 149 K HN 0.640 nan 8.250 nan 0.000 0.521 150 G N 1.173 109.955 108.800 -0.031 0.000 2.195 150 G HA2 -0.288 3.989 3.960 0.528 0.000 0.246 150 G HA3 -0.288 3.989 3.960 0.528 0.000 0.246 150 G C 0.628 175.522 174.900 -0.010 0.000 0.984 150 G CA 0.661 45.752 45.100 -0.014 0.000 0.633 150 G HN 0.313 nan 8.290 nan 0.000 0.525 151 S N 0.164 115.857 115.700 -0.012 0.000 2.685 151 S HA 0.633 5.420 4.470 0.528 0.000 0.240 151 S C 1.091 175.682 174.600 -0.016 0.000 0.967 151 S CA 0.754 58.950 58.200 -0.008 0.000 1.009 151 S CB 0.780 63.980 63.200 -0.001 0.000 0.776 151 S HN 1.617 nan 8.310 nan 0.000 0.467 152 G N 1.655 110.440 108.800 -0.026 0.000 3.354 152 G HA2 0.381 4.658 3.960 0.528 0.000 0.174 152 G HA3 0.381 4.658 3.960 0.528 0.000 0.174 152 G C -0.470 174.412 174.900 -0.031 0.000 1.140 152 G CA -0.614 44.466 45.100 -0.034 0.000 0.897 152 G HN 0.243 nan 8.290 nan 0.000 0.685 153 E N 0.634 120.810 120.200 -0.041 0.000 2.370 153 E HA 0.116 4.783 4.350 0.528 0.000 0.194 153 E C 1.023 177.609 176.600 -0.023 0.000 1.057 153 E CA -0.008 56.374 56.400 -0.031 0.000 1.011 153 E CB 1.397 31.075 29.700 -0.037 0.000 1.132 153 E HN 0.706 nan 8.360 nan 0.000 0.450 154 E N 1.448 121.634 120.200 -0.024 0.000 2.170 154 E HA -0.076 4.591 4.350 0.528 0.000 0.191 154 E C 0.151 176.752 176.600 0.001 0.000 0.981 154 E CA 0.725 57.117 56.400 -0.013 0.000 0.830 154 E CB 0.459 30.148 29.700 -0.018 0.000 0.775 154 E HN 0.101 nan 8.360 nan 0.000 0.470 155 E N -1.431 118.770 120.200 0.001 0.000 2.388 155 E HA 0.539 5.207 4.350 0.528 0.000 0.281 155 E C -1.719 174.884 176.600 0.005 0.000 1.046 155 E CA 0.009 56.413 56.400 0.007 0.000 0.825 155 E CB 1.428 31.134 29.700 0.012 0.000 1.243 155 E HN 0.216 nan 8.360 nan 0.000 0.438 156 A N 0.000 122.824 122.820 0.006 0.000 2.254 156 A HA 0.000 4.637 4.320 0.528 0.000 0.244 156 A CA 0.000 52.040 52.037 0.005 0.000 0.836 156 A CB 0.000 19.003 19.000 0.004 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486