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 3ohp_1_C DATA FIRST_RESID 3 DATA SEQUENCE HTVEVMISEQ EVAQRIRELG QQITEHYQGS SDLVLVGLLR GSFVFMADLA DATA SEQUENCE RQIHLTHQVD FMTASSXXXX XXXSRDVRIL KDLDDDIKGK DVLLVEDIID DATA SEQUENCE TGNTLNKVKE ILALREPKSI RICTLLDKPT RREVDVEVNW VGFEIPDEFV DATA SEQUENCE VGVGIDYAQK YRHLPYIGKV VPLA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.310 175.328 -0.029 0.000 0.993 3 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 3 H CB 0.000 29.718 29.762 -0.074 0.000 1.292 4 T N 0.552 115.201 114.554 0.159 0.000 2.841 4 T HA 0.525 4.875 4.350 0.001 0.000 0.296 4 T C -1.430 173.274 174.700 0.007 0.000 1.166 4 T CA -0.465 61.681 62.100 0.077 0.000 1.007 4 T CB 1.891 70.770 68.868 0.018 0.000 1.253 4 T HN 0.474 nan 8.240 nan 0.000 0.511 5 V N 3.572 123.458 119.914 -0.048 0.000 2.384 5 V HA 0.514 4.635 4.120 0.001 0.000 0.287 5 V C 0.039 176.120 176.094 -0.021 0.000 1.020 5 V CA -0.729 61.515 62.300 -0.094 0.000 0.850 5 V CB 1.253 32.952 31.823 -0.208 0.000 0.987 5 V HN 0.918 nan 8.190 nan 0.000 0.436 6 E N 4.058 124.242 120.200 -0.025 0.000 2.212 6 E HA 0.654 5.005 4.350 0.001 0.000 0.270 6 E C -1.163 175.411 176.600 -0.044 0.000 0.956 6 E CA -0.867 55.502 56.400 -0.052 0.000 0.825 6 E CB 2.153 31.819 29.700 -0.056 0.000 1.167 6 E HN 0.299 nan 8.360 nan 0.000 0.400 7 V N 3.863 123.667 119.914 -0.183 0.000 2.470 7 V HA -0.017 4.103 4.120 0.001 0.000 0.276 7 V C 0.868 176.905 176.094 -0.095 0.000 1.040 7 V CA 0.235 62.397 62.300 -0.229 0.000 1.008 7 V CB 0.665 32.218 31.823 -0.450 0.000 0.990 7 V HN 0.882 nan 8.190 nan 0.000 0.477 8 M N 4.980 124.561 119.600 -0.032 0.000 2.718 8 M HA 0.386 4.867 4.480 0.001 0.000 0.259 8 M C 0.120 176.351 176.300 -0.115 0.000 1.240 8 M CA 1.249 56.508 55.300 -0.069 0.000 1.210 8 M CB 0.640 33.202 32.600 -0.064 0.000 1.281 8 M HN 0.449 nan 8.290 nan 0.000 0.515 9 I N 1.284 121.774 120.570 -0.133 0.000 2.439 9 I HA 0.220 4.391 4.170 0.001 0.000 0.285 9 I C 0.014 176.062 176.117 -0.114 0.000 1.021 9 I CA -0.918 60.246 61.300 -0.227 0.000 1.091 9 I CB 1.894 39.566 38.000 -0.546 0.000 1.242 9 I HN 0.182 nan 8.210 nan 0.000 0.439 10 S N 4.137 119.788 115.700 -0.082 0.000 2.576 10 S HA 0.036 4.507 4.470 0.001 0.000 0.272 10 S C 1.134 175.747 174.600 0.022 0.000 1.352 10 S CA -0.275 57.909 58.200 -0.027 0.000 1.021 10 S CB 1.523 64.702 63.200 -0.035 0.000 0.887 10 S HN 0.759 nan 8.310 nan 0.000 0.542 11 E N 0.923 121.167 120.200 0.073 0.000 2.070 11 E HA -0.241 4.109 4.350 0.001 0.000 0.197 11 E C 1.707 178.348 176.600 0.069 0.000 1.004 11 E CA 1.665 58.115 56.400 0.084 0.000 0.805 11 E CB -0.247 29.513 29.700 0.101 0.000 0.744 11 E HN 0.756 nan 8.360 nan 0.000 0.451 12 Q N 0.165 119.998 119.800 0.056 0.000 2.167 12 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 12 Q C 2.029 178.079 176.000 0.082 0.000 0.970 12 Q CA 1.117 56.957 55.803 0.061 0.000 0.855 12 Q CB -0.206 28.558 28.738 0.044 0.000 0.911 12 Q HN 0.490 nan 8.270 nan 0.000 0.438 13 E N 0.008 120.257 120.200 0.081 0.000 2.106 13 E HA -0.116 4.235 4.350 0.001 0.000 0.192 13 E C 1.963 178.724 176.600 0.267 0.000 0.984 13 E CA 0.764 57.251 56.400 0.144 0.000 0.806 13 E CB 0.302 30.064 29.700 0.104 0.000 0.750 13 E HN 0.064 nan 8.360 nan 0.000 0.458 14 V N 1.166 121.189 119.914 0.182 0.000 2.307 14 V HA -0.254 3.866 4.120 0.001 0.000 0.245 14 V C 2.452 178.678 176.094 0.220 0.000 1.045 14 V CA 1.815 64.266 62.300 0.251 0.000 1.024 14 V CB -0.732 31.152 31.823 0.101 0.000 0.651 14 V HN 0.444 nan 8.190 nan 0.000 0.449 15 A N -0.368 122.538 122.820 0.144 0.000 1.908 15 A HA -0.318 4.003 4.320 0.001 0.000 0.218 15 A C 2.177 179.824 177.584 0.105 0.000 1.181 15 A CA 2.304 54.410 52.037 0.115 0.000 0.627 15 A CB -0.595 18.456 19.000 0.086 0.000 0.818 15 A HN 0.553 nan 8.150 nan 0.000 0.445 16 Q N -0.235 119.628 119.800 0.106 0.000 2.084 16 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 16 Q C 2.126 178.164 176.000 0.063 0.000 0.978 16 Q CA 2.212 58.062 55.803 0.080 0.000 0.844 16 Q CB -0.308 28.477 28.738 0.079 0.000 0.898 16 Q HN 0.511 nan 8.270 nan 0.000 0.426 17 R N -0.022 120.529 120.500 0.084 0.000 2.092 17 R HA 0.034 4.375 4.340 0.001 0.000 0.231 17 R C 2.031 178.335 176.300 0.006 0.000 1.119 17 R CA 1.591 57.674 56.100 -0.030 0.000 0.970 17 R CB -0.558 29.601 30.300 -0.236 0.000 0.864 17 R HN 0.481 nan 8.270 nan 0.000 0.440 18 I N -0.014 120.612 120.570 0.093 0.000 2.315 18 I HA -0.202 3.968 4.170 0.001 0.000 0.248 18 I C 2.554 178.689 176.117 0.029 0.000 1.117 18 I CA 1.122 62.492 61.300 0.117 0.000 1.404 18 I CB -0.340 37.772 38.000 0.186 0.000 1.071 18 I HN 0.232 nan 8.210 nan 0.000 0.419 19 R N 1.487 122.005 120.500 0.030 0.000 2.083 19 R HA -0.227 4.113 4.340 0.001 0.000 0.237 19 R C 2.034 178.327 176.300 -0.012 0.000 1.137 19 R CA 1.952 58.059 56.100 0.012 0.000 0.951 19 R CB -0.130 30.191 30.300 0.035 0.000 0.851 19 R HN 0.406 nan 8.270 nan 0.000 0.434 20 E N 0.380 120.572 120.200 -0.013 0.000 2.072 20 E HA -0.168 4.182 4.350 0.001 0.000 0.191 20 E C 2.161 178.722 176.600 -0.065 0.000 0.985 20 E CA 1.309 57.694 56.400 -0.026 0.000 0.801 20 E CB -0.083 29.601 29.700 -0.026 0.000 0.750 20 E HN 0.362 nan 8.360 nan 0.000 0.452 21 L N 0.501 121.675 121.223 -0.082 0.000 2.017 21 L HA -0.135 4.205 4.340 0.001 0.000 0.208 21 L C 2.636 179.335 176.870 -0.284 0.000 1.073 21 L CA 1.305 56.040 54.840 -0.176 0.000 0.745 21 L CB -0.932 41.078 42.059 -0.082 0.000 0.894 21 L HN 0.273 nan 8.230 nan 0.000 0.432 22 G N -0.650 108.029 108.800 -0.202 0.000 2.476 22 G HA2 -0.306 3.654 3.960 0.001 0.000 0.218 22 G HA3 -0.306 3.654 3.960 0.001 0.000 0.218 22 G C 1.490 176.274 174.900 -0.193 0.000 1.164 22 G CA 0.684 45.645 45.100 -0.232 0.000 0.768 22 G HN 0.418 nan 8.290 nan 0.000 0.560 23 Q N -0.369 119.365 119.800 -0.109 0.000 2.079 23 Q HA -0.102 4.239 4.340 0.001 0.000 0.200 23 Q C 2.787 178.752 176.000 -0.058 0.000 0.974 23 Q CA 1.378 57.157 55.803 -0.041 0.000 0.840 23 Q CB -0.163 28.577 28.738 0.004 0.000 0.898 23 Q HN 0.587 nan 8.270 nan 0.000 0.430 24 Q N 0.204 119.940 119.800 -0.105 0.000 2.124 24 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 24 Q C 2.029 177.935 176.000 -0.157 0.000 0.977 24 Q CA 1.057 56.818 55.803 -0.070 0.000 0.850 24 Q CB -0.005 28.721 28.738 -0.021 0.000 0.901 24 Q HN 0.422 nan 8.270 nan 0.000 0.429 25 I N -0.014 120.294 120.570 -0.436 0.000 2.286 25 I HA -0.231 3.939 4.170 0.001 0.000 0.245 25 I C 2.132 178.223 176.117 -0.044 0.000 1.104 25 I CA 1.039 62.062 61.300 -0.462 0.000 1.397 25 I CB -0.315 37.289 38.000 -0.660 0.000 1.072 25 I HN 0.190 nan 8.210 nan 0.000 0.417 26 T N 0.097 114.612 114.554 -0.066 0.000 2.684 26 T HA -0.269 4.082 4.350 0.001 0.000 0.267 26 T C 1.763 176.502 174.700 0.064 0.000 1.036 26 T CA 1.973 64.087 62.100 0.024 0.000 1.148 26 T CB -0.271 68.611 68.868 0.023 0.000 0.863 26 T HN 0.385 nan 8.240 nan 0.000 0.436 27 E N 0.613 120.840 120.200 0.045 0.000 2.051 27 E HA -0.224 4.127 4.350 0.001 0.000 0.192 27 E C 2.102 178.729 176.600 0.045 0.000 0.991 27 E CA 1.387 57.818 56.400 0.051 0.000 0.799 27 E CB -0.350 29.385 29.700 0.058 0.000 0.748 27 E HN 0.644 nan 8.360 nan 0.000 0.449 28 H N -1.084 117.969 119.070 -0.029 0.000 2.353 28 H HA -0.146 4.410 4.556 0.000 0.000 0.300 28 H C 0.825 176.022 175.328 -0.217 0.000 1.090 28 H CA 1.680 57.653 56.048 -0.124 0.000 1.327 28 H CB -0.011 29.679 29.762 -0.119 0.000 1.383 28 H HN 0.368 nan 8.280 nan 0.000 0.508 29 Y N 0.913 121.227 120.300 0.023 0.000 2.470 29 Y HA 0.076 4.627 4.550 0.001 0.000 0.284 29 Y C 0.816 176.692 175.900 -0.040 0.000 1.188 29 Y CA -0.432 57.649 58.100 -0.031 0.000 1.269 29 Y CB 0.233 38.713 38.460 0.034 0.000 1.094 29 Y HN 0.136 nan 8.280 nan 0.000 0.518 30 Q N 0.903 120.740 119.800 0.061 0.000 2.269 30 Q HA 0.202 4.542 4.340 0.001 0.000 0.300 30 Q C 1.228 177.247 176.000 0.032 0.000 1.070 30 Q CA 1.342 57.173 55.803 0.047 0.000 0.957 30 Q CB 0.345 29.096 28.738 0.021 0.000 1.131 30 Q HN 0.642 nan 8.270 nan 0.000 0.377 31 G N 2.368 111.192 108.800 0.040 0.000 2.176 31 G HA2 -0.271 3.689 3.960 0.001 0.000 0.253 31 G HA3 -0.271 3.689 3.960 0.001 0.000 0.253 31 G C 0.160 175.083 174.900 0.039 0.000 0.979 31 G CA 0.348 45.465 45.100 0.029 0.000 0.641 31 G HN 0.848 nan 8.290 nan 0.000 0.530 32 S N 0.382 116.121 115.700 0.065 0.000 2.499 32 S HA 0.602 5.073 4.470 0.001 0.000 0.279 32 S C 1.351 175.979 174.600 0.046 0.000 1.219 32 S CA 0.733 58.974 58.200 0.068 0.000 1.062 32 S CB 1.181 64.457 63.200 0.126 0.000 0.978 32 S HN 1.266 nan 8.310 nan 0.000 0.489 33 S N 2.655 118.372 115.700 0.030 0.000 2.572 33 S HA 0.244 4.715 4.470 0.001 0.000 0.228 33 S C -0.124 174.480 174.600 0.007 0.000 0.963 33 S CA -0.449 57.762 58.200 0.018 0.000 0.939 33 S CB 0.051 63.259 63.200 0.014 0.000 0.804 33 S HN 0.723 nan 8.310 nan 0.000 0.480 34 D N 1.546 121.948 120.400 0.003 0.000 2.501 34 D HA 0.232 4.872 4.640 0.001 0.000 0.226 34 D C -0.158 176.112 176.300 -0.051 0.000 1.198 34 D CA -0.286 53.708 54.000 -0.011 0.000 0.830 34 D CB 0.431 41.234 40.800 0.004 0.000 1.014 34 D HN 0.329 nan 8.370 nan 0.000 0.496 35 L N 1.523 122.694 121.223 -0.087 0.000 2.410 35 L HA 0.245 4.585 4.340 0.001 0.000 0.273 35 L C -0.607 176.186 176.870 -0.128 0.000 1.152 35 L CA -0.092 54.623 54.840 -0.209 0.000 0.855 35 L CB 1.268 43.136 42.059 -0.319 0.000 1.129 35 L HN -0.207 nan 8.230 nan 0.000 0.463 36 V N 6.943 126.757 119.914 -0.168 0.000 2.623 36 V HA 0.438 4.558 4.120 0.001 0.000 0.304 36 V C -0.739 175.256 176.094 -0.166 0.000 1.054 36 V CA -0.725 61.505 62.300 -0.117 0.000 0.882 36 V CB 1.945 33.721 31.823 -0.080 0.000 1.002 36 V HN 0.663 nan 8.190 nan 0.000 0.424 37 L N 6.962 128.083 121.223 -0.170 0.000 2.290 37 L HA 0.564 4.905 4.340 0.001 0.000 0.284 37 L C -0.560 176.173 176.870 -0.228 0.000 1.078 37 L CA -0.563 54.153 54.840 -0.207 0.000 0.815 37 L CB 1.568 43.488 42.059 -0.232 0.000 1.162 37 L HN 0.398 nan 8.230 nan 0.000 0.435 38 V N 2.487 122.290 119.914 -0.185 0.000 2.378 38 V HA 0.452 4.572 4.120 0.001 0.000 0.288 38 V C 0.617 176.624 176.094 -0.145 0.000 1.016 38 V CA -0.586 61.596 62.300 -0.198 0.000 0.840 38 V CB 1.552 33.320 31.823 -0.092 0.000 0.994 38 V HN 0.894 nan 8.190 nan 0.000 0.431 39 G N 4.416 113.078 108.800 -0.230 0.000 2.356 39 G HA2 0.570 4.530 3.960 0.001 0.000 0.298 39 G HA3 0.570 4.530 3.960 0.001 0.000 0.298 39 G C -0.849 174.203 174.900 0.255 0.000 1.145 39 G CA -0.507 44.640 45.100 0.078 0.000 0.850 39 G HN 0.517 nan 8.290 nan 0.000 0.487 40 L N 2.748 124.101 121.223 0.217 0.000 2.278 40 L HA 0.250 4.590 4.340 0.001 0.000 0.287 40 L C 0.199 177.202 176.870 0.222 0.000 1.072 40 L CA -0.452 54.505 54.840 0.196 0.000 0.819 40 L CB 1.035 43.178 42.059 0.140 0.000 1.176 40 L HN 0.222 nan 8.230 nan 0.000 0.435 41 L N 3.813 125.156 121.223 0.200 0.000 2.439 41 L HA 0.304 4.644 4.340 0.001 0.000 0.261 41 L C 1.555 178.487 176.870 0.103 0.000 1.153 41 L CA 0.444 55.368 54.840 0.141 0.000 0.808 41 L CB 0.660 42.749 42.059 0.050 0.000 1.126 41 L HN 0.580 nan 8.230 nan 0.000 0.460 42 R N 0.974 121.529 120.500 0.093 0.000 2.210 42 R HA 0.036 4.376 4.340 0.001 0.000 0.203 42 R C 1.715 178.170 176.300 0.259 0.000 1.010 42 R CA 0.747 56.913 56.100 0.110 0.000 1.008 42 R CB -0.074 30.260 30.300 0.057 0.000 0.923 42 R HN 0.951 nan 8.270 nan 0.000 0.469 43 G N 0.355 109.281 108.800 0.210 0.000 2.470 43 G HA2 -0.245 3.716 3.960 0.001 0.000 0.220 43 G HA3 -0.245 3.716 3.960 0.001 0.000 0.220 43 G C 1.320 176.349 174.900 0.215 0.000 1.121 43 G CA 1.001 46.225 45.100 0.207 0.000 0.766 43 G HN 0.415 nan 8.290 nan 0.000 0.553 44 S N 0.530 116.390 115.700 0.266 0.000 2.562 44 S HA 0.061 4.531 4.470 0.001 0.000 0.221 44 S C 1.952 176.729 174.600 0.296 0.000 0.975 44 S CA 0.607 58.978 58.200 0.285 0.000 0.918 44 S CB -0.518 62.858 63.200 0.293 0.000 0.772 44 S HN 0.565 nan 8.310 nan 0.000 0.531 45 F N 1.605 121.671 119.950 0.193 0.000 2.234 45 F HA 0.116 4.644 4.527 0.001 0.000 0.299 45 F C 1.687 177.586 175.800 0.164 0.000 1.087 45 F CA 0.512 58.626 58.000 0.191 0.000 1.340 45 F CB -0.697 38.339 39.000 0.060 0.000 1.031 45 F HN 0.081 nan 8.300 nan 0.000 0.500 46 V N 0.521 119.994 119.914 -0.735 0.000 2.283 46 V HA -0.215 3.905 4.120 0.001 0.000 0.243 46 V C 2.307 178.364 176.094 -0.061 0.000 1.039 46 V CA 1.822 63.817 62.300 -0.509 0.000 1.016 46 V CB -1.090 30.414 31.823 -0.532 0.000 0.650 46 V HN 0.450 nan 8.190 nan 0.000 0.449 47 F N 0.686 120.556 119.950 -0.133 0.000 2.091 47 F HA -0.275 4.253 4.527 0.000 0.000 0.299 47 F C 2.360 178.157 175.800 -0.004 0.000 1.103 47 F CA 2.271 60.249 58.000 -0.038 0.000 1.228 47 F CB -0.502 38.496 39.000 -0.003 0.000 0.984 47 F HN 0.116 nan 8.300 nan 0.000 0.477 48 M N 0.213 119.767 119.600 -0.077 0.000 2.080 48 M HA -0.146 4.335 4.480 0.001 0.000 0.260 48 M C 2.348 178.598 176.300 -0.082 0.000 1.068 48 M CA 2.277 57.481 55.300 -0.160 0.000 1.109 48 M CB -0.581 32.051 32.600 0.052 0.000 1.342 48 M HN 0.191 nan 8.290 nan 0.000 0.405 49 A N 0.123 122.962 122.820 0.032 0.000 1.892 49 A HA -0.246 4.074 4.320 0.001 0.000 0.218 49 A C 1.747 179.332 177.584 0.000 0.000 1.188 49 A CA 2.431 54.498 52.037 0.050 0.000 0.631 49 A CB -1.166 17.887 19.000 0.087 0.000 0.822 49 A HN 0.609 nan 8.150 nan 0.000 0.447 50 D N -0.934 119.458 120.400 -0.013 0.000 2.149 50 D HA -0.054 4.586 4.640 0.001 0.000 0.201 50 D C 1.827 178.091 176.300 -0.059 0.000 0.972 50 D CA 0.979 54.978 54.000 -0.000 0.000 0.835 50 D CB -0.337 40.500 40.800 0.062 0.000 0.966 50 D HN 0.335 nan 8.370 nan 0.000 0.476 51 L N 1.006 122.122 121.223 -0.179 0.000 2.027 51 L HA 0.001 4.342 4.340 0.001 0.000 0.206 51 L C 2.106 178.846 176.870 -0.217 0.000 1.074 51 L CA 1.704 56.379 54.840 -0.276 0.000 0.745 51 L CB -0.943 40.751 42.059 -0.609 0.000 0.898 51 L HN -0.018 nan 8.230 nan 0.000 0.433 52 A N -0.267 122.457 122.820 -0.160 0.000 1.917 52 A HA -0.278 4.043 4.320 0.001 0.000 0.219 52 A C 2.403 179.989 177.584 0.005 0.000 1.182 52 A CA 2.122 54.151 52.037 -0.013 0.000 0.633 52 A CB -0.673 18.384 19.000 0.095 0.000 0.819 52 A HN 0.539 nan 8.150 nan 0.000 0.448 53 R N -0.973 119.509 120.500 -0.030 0.000 2.285 53 R HA -0.031 4.310 4.340 0.001 0.000 0.213 53 R C 1.200 177.447 176.300 -0.089 0.000 1.068 53 R CA 0.920 57.005 56.100 -0.024 0.000 1.004 53 R CB 0.001 30.304 30.300 0.006 0.000 0.873 53 R HN 0.494 nan 8.270 nan 0.000 0.467 54 Q N -0.077 119.626 119.800 -0.162 0.000 2.282 54 Q HA 0.205 4.546 4.340 0.001 0.000 0.206 54 Q C -0.026 175.674 176.000 -0.500 0.000 0.878 54 Q CA 0.299 55.939 55.803 -0.272 0.000 0.944 54 Q CB 0.855 29.508 28.738 -0.142 0.000 1.100 54 Q HN 0.308 nan 8.270 nan 0.000 0.509 55 I N 2.192 122.513 120.570 -0.415 0.000 2.307 55 I HA 0.112 4.282 4.170 0.001 0.000 0.289 55 I C 0.017 175.965 176.117 -0.281 0.000 1.021 55 I CA -0.489 60.601 61.300 -0.349 0.000 1.224 55 I CB 0.722 38.547 38.000 -0.292 0.000 1.376 55 I HN -0.040 nan 8.210 nan 0.000 0.470 56 H N 8.053 127.141 119.070 0.031 0.000 2.640 56 H HA 0.468 5.025 4.556 0.001 0.000 0.220 56 H C -0.533 174.827 175.328 0.053 0.000 1.852 56 H CA 0.023 56.095 56.048 0.040 0.000 1.275 56 H CB -0.036 29.738 29.762 0.019 0.000 1.675 56 H HN 0.401 nan 8.280 nan 0.000 0.523 57 L N 0.482 121.797 121.223 0.154 0.000 2.434 57 L HA 0.221 4.562 4.340 0.001 0.000 0.260 57 L C 0.196 177.163 176.870 0.162 0.000 0.983 57 L CA -0.780 54.145 54.840 0.141 0.000 0.820 57 L CB 2.557 44.688 42.059 0.121 0.000 1.361 57 L HN 0.085 nan 8.230 nan 0.000 0.410 58 T N 2.372 116.968 114.554 0.070 0.000 2.799 58 T HA 0.285 4.636 4.350 0.001 0.000 0.296 58 T C -0.444 174.272 174.700 0.026 0.000 0.947 58 T CA -0.013 62.080 62.100 -0.012 0.000 1.141 58 T CB -0.399 68.459 68.868 -0.018 0.000 0.891 58 T HN 0.571 nan 8.240 nan 0.000 0.533 59 H N 1.214 120.246 119.070 -0.063 0.000 2.990 59 H HA 0.509 5.065 4.556 0.000 0.000 0.343 59 H C -1.086 174.192 175.328 -0.085 0.000 1.270 59 H CA -1.157 54.836 56.048 -0.092 0.000 1.118 59 H CB 1.240 30.920 29.762 -0.137 0.000 1.861 59 H HN 0.444 nan 8.280 nan 0.000 0.544 60 Q N 0.454 120.276 119.800 0.037 0.000 2.240 60 Q HA 0.626 4.966 4.340 0.001 0.000 0.260 60 Q C -0.796 175.204 176.000 0.001 0.000 1.018 60 Q CA -1.307 54.483 55.803 -0.022 0.000 0.898 60 Q CB 2.968 31.688 28.738 -0.030 0.000 1.301 60 Q HN 0.353 nan 8.270 nan 0.000 0.469 61 V N 0.529 120.409 119.914 -0.057 0.000 2.735 61 V HA 0.485 4.606 4.120 0.001 0.000 0.310 61 V C -0.755 175.216 176.094 -0.205 0.000 1.061 61 V CA -0.640 61.573 62.300 -0.146 0.000 0.913 61 V CB 2.062 33.810 31.823 -0.125 0.000 1.005 61 V HN 0.743 nan 8.190 nan 0.000 0.428 62 D N 1.150 121.321 120.400 -0.381 0.000 2.664 62 D HA 0.671 5.311 4.640 0.001 0.000 0.292 62 D C -1.791 174.115 176.300 -0.658 0.000 1.214 62 D CA -0.205 53.612 54.000 -0.304 0.000 0.932 62 D CB 2.550 43.282 40.800 -0.113 0.000 1.420 62 D HN 0.278 nan 8.370 nan 0.000 0.471 63 F N 0.308 120.271 119.950 0.022 0.000 2.619 63 F HA 0.503 5.030 4.527 -0.000 0.000 0.308 63 F C -0.117 175.698 175.800 0.025 0.000 1.097 63 F CA -0.803 57.215 58.000 0.029 0.000 0.953 63 F CB 2.228 41.246 39.000 0.030 0.000 1.287 63 F HN 0.101 nan 8.300 nan 0.000 0.446 64 M N 1.147 120.882 119.600 0.225 0.000 2.591 64 M HA 0.641 5.121 4.480 0.001 0.000 0.306 64 M C -1.367 175.014 176.300 0.134 0.000 1.190 64 M CA -0.131 55.254 55.300 0.142 0.000 0.889 64 M CB 2.319 34.973 32.600 0.090 0.000 1.728 64 M HN 0.600 nan 8.290 nan 0.000 0.458 65 T N 2.939 117.547 114.554 0.089 0.000 2.809 65 T HA 0.748 5.098 4.350 0.001 0.000 0.296 65 T C -0.827 173.905 174.700 0.053 0.000 1.015 65 T CA -0.651 61.489 62.100 0.067 0.000 0.954 65 T CB 1.062 69.954 68.868 0.040 0.000 0.950 65 T HN 0.689 nan 8.240 nan 0.000 0.450 66 A N 2.843 125.696 122.820 0.054 0.000 2.325 66 A HA 0.821 5.141 4.320 0.001 0.000 0.333 66 A C 0.436 178.042 177.584 0.037 0.000 1.155 66 A CA -0.834 51.229 52.037 0.043 0.000 0.814 66 A CB 0.802 19.829 19.000 0.046 0.000 1.206 66 A HN 0.808 nan 8.150 nan 0.000 0.482 67 S N 1.884 117.602 115.700 0.029 0.000 2.508 67 S HA 0.646 5.116 4.470 0.001 0.000 0.284 67 S C 0.337 174.952 174.600 0.024 0.000 1.192 67 S CA 0.229 58.444 58.200 0.024 0.000 1.070 67 S CB 0.315 63.526 63.200 0.018 0.000 1.004 67 S HN 1.945 nan 8.310 nan 0.000 0.493 77 R N 1.254 121.760 120.500 0.010 0.000 2.088 77 R HA -0.009 4.331 4.340 0.001 0.000 0.232 77 R C -0.470 175.837 176.300 0.011 0.000 1.136 77 R CA 1.480 57.586 56.100 0.010 0.000 0.926 77 R CB -0.894 29.411 30.300 0.009 0.000 0.837 77 R HN 0.487 nan 8.270 nan 0.000 0.429 78 D N 0.794 121.201 120.400 0.011 0.000 2.506 78 D HA 0.008 4.648 4.640 0.001 0.000 0.234 78 D C -0.556 175.752 176.300 0.014 0.000 1.143 78 D CA 0.307 54.314 54.000 0.011 0.000 0.871 78 D CB 0.716 41.522 40.800 0.010 0.000 1.190 78 D HN -0.150 nan 8.370 nan 0.000 0.459 79 V N 4.249 124.173 119.914 0.015 0.000 2.372 79 V HA 0.176 4.296 4.120 0.001 0.000 0.261 79 V C 0.883 176.988 176.094 0.018 0.000 1.055 79 V CA -0.094 62.217 62.300 0.019 0.000 0.930 79 V CB -0.003 31.832 31.823 0.021 0.000 1.031 79 V HN 0.298 nan 8.190 nan 0.000 0.479 80 R N 4.007 124.518 120.500 0.019 0.000 2.720 80 R HA 0.668 5.008 4.340 0.001 0.000 0.272 80 R C -0.872 175.440 176.300 0.021 0.000 0.991 80 R CA -0.920 55.191 56.100 0.018 0.000 1.010 80 R CB 2.224 32.533 30.300 0.014 0.000 1.141 80 R HN 0.548 nan 8.270 nan 0.000 0.494 81 I N 3.282 123.865 120.570 0.021 0.000 2.291 81 I HA 0.072 4.242 4.170 0.001 0.000 0.290 81 I C 1.121 177.251 176.117 0.021 0.000 1.050 81 I CA 0.012 61.326 61.300 0.025 0.000 1.245 81 I CB 1.005 39.020 38.000 0.025 0.000 1.405 81 I HN 0.492 nan 8.210 nan 0.000 0.478 82 L N 4.394 125.631 121.223 0.023 0.000 2.209 82 L HA 0.124 4.465 4.340 0.001 0.000 0.207 82 L C 0.702 177.582 176.870 0.017 0.000 1.094 82 L CA 0.792 55.642 54.840 0.017 0.000 0.790 82 L CB -0.223 41.844 42.059 0.014 0.000 0.932 82 L HN 0.451 nan 8.230 nan 0.000 0.447 83 K N 0.224 120.640 120.400 0.026 0.000 2.615 83 K HA 0.249 4.569 4.320 0.001 0.000 0.249 83 K C -1.185 175.443 176.600 0.045 0.000 0.977 83 K CA -0.409 55.896 56.287 0.031 0.000 0.833 83 K CB 1.297 33.814 32.500 0.028 0.000 1.208 83 K HN -0.210 nan 8.250 nan 0.000 0.443 84 D N 2.269 122.693 120.400 0.040 0.000 2.411 84 D HA 0.222 4.863 4.640 0.001 0.000 0.251 84 D C -0.101 176.232 176.300 0.055 0.000 1.201 84 D CA -0.385 53.641 54.000 0.043 0.000 0.996 84 D CB 0.759 41.577 40.800 0.031 0.000 1.101 84 D HN 0.405 nan 8.370 nan 0.000 0.504 85 L N 1.664 122.916 121.223 0.049 0.000 2.483 85 L HA -0.014 4.326 4.340 0.001 0.000 0.275 85 L C 1.596 178.492 176.870 0.043 0.000 1.220 85 L CA 0.663 55.532 54.840 0.048 0.000 0.833 85 L CB 0.115 42.189 42.059 0.025 0.000 1.102 85 L HN 0.346 nan 8.230 nan 0.000 0.490 86 D N -0.095 120.335 120.400 0.049 0.000 2.249 86 D HA -0.002 4.639 4.640 0.001 0.000 0.205 86 D C 0.002 176.316 176.300 0.023 0.000 0.962 86 D CA 0.852 54.875 54.000 0.038 0.000 0.860 86 D CB 0.364 41.193 40.800 0.048 0.000 0.955 86 D HN 0.502 nan 8.370 nan 0.000 0.505 87 D N 0.516 120.926 120.400 0.017 0.000 2.374 87 D HA 0.183 4.823 4.640 0.001 0.000 0.239 87 D C -0.268 176.034 176.300 0.004 0.000 0.991 87 D CA -0.497 53.507 54.000 0.007 0.000 0.960 87 D CB 1.613 42.413 40.800 -0.000 0.000 1.284 87 D HN -0.224 nan 8.370 nan 0.000 0.512 88 D N 0.296 120.697 120.400 0.002 0.000 2.362 88 D HA 0.175 4.815 4.640 0.001 0.000 0.242 88 D C 1.137 177.436 176.300 -0.002 0.000 1.132 88 D CA 0.004 54.005 54.000 0.002 0.000 0.907 88 D CB 1.077 41.878 40.800 0.002 0.000 1.195 88 D HN 0.388 nan 8.370 nan 0.000 0.429 89 I N -2.238 118.331 120.570 -0.000 0.000 4.338 89 I HA 0.221 4.392 4.170 0.001 0.000 0.329 89 I C 0.573 176.692 176.117 0.003 0.000 1.378 89 I CA -0.565 60.734 61.300 -0.002 0.000 1.170 89 I CB 0.272 38.270 38.000 -0.004 0.000 1.206 89 I HN -0.004 nan 8.210 nan 0.000 0.432 90 K N 2.766 123.169 120.400 0.005 0.000 2.491 90 K HA 0.191 4.511 4.320 0.001 0.000 0.279 90 K C 1.300 177.906 176.600 0.009 0.000 1.026 90 K CA 1.441 57.733 56.287 0.008 0.000 1.070 90 K CB 0.048 32.553 32.500 0.008 0.000 0.887 90 K HN 0.553 nan 8.250 nan 0.000 0.481 91 G N 3.009 111.817 108.800 0.013 0.000 2.155 91 G HA2 -0.306 3.655 3.960 0.001 0.000 0.257 91 G HA3 -0.306 3.655 3.960 0.001 0.000 0.257 91 G C -0.234 174.675 174.900 0.016 0.000 0.983 91 G CA 0.608 45.718 45.100 0.015 0.000 0.676 91 G HN 0.601 nan 8.290 nan 0.000 0.528 92 K N 0.133 120.540 120.400 0.012 0.000 2.123 92 K HA 0.427 4.748 4.320 0.001 0.000 0.248 92 K C -0.897 175.712 176.600 0.014 0.000 0.969 92 K CA -0.908 55.382 56.287 0.004 0.000 0.882 92 K CB 0.936 33.429 32.500 -0.011 0.000 1.080 92 K HN 0.011 nan 8.250 nan 0.000 0.441 93 D N 1.936 122.337 120.400 0.002 0.000 2.347 93 D HA 0.138 4.778 4.640 0.001 0.000 0.235 93 D C -0.702 175.565 176.300 -0.054 0.000 1.149 93 D CA -0.128 53.886 54.000 0.023 0.000 0.850 93 D CB 1.289 42.108 40.800 0.033 0.000 1.061 93 D HN 0.025 nan 8.370 nan 0.000 0.487 94 V N 4.037 123.953 119.914 0.004 0.000 2.407 94 V HA 0.256 4.377 4.120 0.001 0.000 0.278 94 V C 0.376 176.476 176.094 0.010 0.000 1.037 94 V CA -0.703 61.584 62.300 -0.022 0.000 0.900 94 V CB 1.940 33.764 31.823 0.003 0.000 0.983 94 V HN 0.377 nan 8.190 nan 0.000 0.459 95 L N 5.942 127.137 121.223 -0.046 0.000 2.294 95 L HA 0.472 4.812 4.340 0.001 0.000 0.283 95 L C -0.997 175.875 176.870 0.004 0.000 1.015 95 L CA -0.785 54.071 54.840 0.025 0.000 0.831 95 L CB 1.421 43.457 42.059 -0.038 0.000 1.217 95 L HN 0.451 nan 8.230 nan 0.000 0.420 96 L N 5.501 126.755 121.223 0.052 0.000 2.380 96 L HA 0.319 4.659 4.340 0.001 0.000 0.273 96 L C -0.044 176.869 176.870 0.073 0.000 1.138 96 L CA 0.139 55.007 54.840 0.046 0.000 0.832 96 L CB 1.509 43.605 42.059 0.063 0.000 1.124 96 L HN 0.227 nan 8.230 nan 0.000 0.454 97 V N 3.735 123.685 119.914 0.060 0.000 2.444 97 V HA 0.485 4.606 4.120 0.001 0.000 0.294 97 V C -0.050 176.161 176.094 0.194 0.000 1.022 97 V CA -0.778 61.583 62.300 0.102 0.000 0.850 97 V CB 1.662 33.462 31.823 -0.037 0.000 0.992 97 V HN 0.637 nan 8.190 nan 0.000 0.426 98 E N 2.605 122.971 120.200 0.276 0.000 2.227 98 E HA 0.279 4.629 4.350 0.001 0.000 0.268 98 E C -0.017 176.744 176.600 0.269 0.000 0.907 98 E CA -0.444 56.096 56.400 0.233 0.000 0.786 98 E CB 2.420 32.214 29.700 0.156 0.000 1.191 98 E HN 0.838 nan 8.360 nan 0.000 0.411 99 D N 2.053 122.565 120.400 0.186 0.000 2.103 99 D HA -0.057 4.584 4.640 0.001 0.000 0.199 99 D C 1.014 177.315 176.300 0.000 0.000 0.978 99 D CA 0.822 54.871 54.000 0.080 0.000 0.829 99 D CB 0.768 41.618 40.800 0.085 0.000 0.981 99 D HN 0.353 nan 8.370 nan 0.000 0.464 100 I N -0.798 119.796 120.570 0.040 0.000 2.722 100 I HA 0.351 4.522 4.170 0.001 0.000 0.292 100 I C -1.733 174.408 176.117 0.040 0.000 1.267 100 I CA -0.980 60.334 61.300 0.024 0.000 1.036 100 I CB 2.203 40.213 38.000 0.016 0.000 1.281 100 I HN -0.207 nan 8.210 nan 0.000 0.423 101 I N 7.061 127.651 120.570 0.033 0.000 2.378 101 I HA 0.356 4.527 4.170 0.001 0.000 0.291 101 I C -0.530 175.599 176.117 0.020 0.000 0.992 101 I CA -0.271 61.049 61.300 0.033 0.000 1.154 101 I CB 1.582 39.603 38.000 0.035 0.000 1.315 101 I HN 0.687 nan 8.210 nan 0.000 0.448 102 D N 1.684 122.095 120.400 0.018 0.000 3.137 102 D HA -0.051 4.589 4.640 0.001 0.000 0.236 102 D C 1.602 177.905 176.300 0.005 0.000 1.557 102 D CA 0.761 54.765 54.000 0.007 0.000 1.305 102 D CB -0.420 40.383 40.800 0.004 0.000 1.065 102 D HN 0.449 nan 8.370 nan 0.000 0.290 103 T N -3.278 111.281 114.554 0.009 0.000 2.942 103 T HA 0.290 4.640 4.350 0.001 0.000 0.265 103 T C 1.976 176.681 174.700 0.009 0.000 1.062 103 T CA 1.430 63.535 62.100 0.007 0.000 1.139 103 T CB -0.450 68.423 68.868 0.009 0.000 0.883 103 T HN 0.743 nan 8.240 nan 0.000 0.468 104 G N 1.398 110.207 108.800 0.015 0.000 2.205 104 G HA2 -0.379 3.581 3.960 0.001 0.000 0.261 104 G HA3 -0.379 3.581 3.960 0.001 0.000 0.261 104 G C 0.780 175.691 174.900 0.018 0.000 0.980 104 G CA 0.581 45.691 45.100 0.016 0.000 0.632 104 G HN 0.600 nan 8.290 nan 0.000 0.533 105 N N 0.099 118.810 118.700 0.017 0.000 2.007 105 N HA -0.117 4.623 4.740 0.001 0.000 0.197 105 N C 2.278 177.801 175.510 0.021 0.000 1.050 105 N CA 2.180 55.240 53.050 0.017 0.000 0.856 105 N CB -0.330 38.166 38.487 0.016 0.000 1.050 105 N HN 0.399 nan 8.380 nan 0.000 0.423 106 T N 1.135 115.705 114.554 0.027 0.000 2.708 106 T HA -0.094 4.256 4.350 0.001 0.000 0.266 106 T C 1.833 176.554 174.700 0.034 0.000 1.037 106 T CA 0.641 62.760 62.100 0.031 0.000 1.146 106 T CB -0.334 68.557 68.868 0.038 0.000 0.865 106 T HN 0.068 nan 8.240 nan 0.000 0.435 107 L N 2.136 123.381 121.223 0.037 0.000 2.046 107 L HA -0.043 4.297 4.340 0.001 0.000 0.208 107 L C 2.133 179.021 176.870 0.030 0.000 1.077 107 L CA 1.653 56.516 54.840 0.039 0.000 0.747 107 L CB -1.097 40.987 42.059 0.042 0.000 0.896 107 L HN 0.190 nan 8.230 nan 0.000 0.432 108 N N -0.709 118.005 118.700 0.023 0.000 2.104 108 N HA -0.206 4.535 4.740 0.001 0.000 0.190 108 N C 1.744 177.265 175.510 0.018 0.000 1.024 108 N CA 1.412 54.472 53.050 0.017 0.000 0.853 108 N CB 0.020 38.515 38.487 0.012 0.000 1.008 108 N HN 0.169 nan 8.380 nan 0.000 0.424 109 K N 0.002 120.414 120.400 0.020 0.000 2.103 109 K HA 0.029 4.349 4.320 0.001 0.000 0.204 109 K C 2.005 178.618 176.600 0.022 0.000 1.052 109 K CA 0.500 56.799 56.287 0.019 0.000 0.945 109 K CB -0.629 31.883 32.500 0.019 0.000 0.722 109 K HN 0.112 nan 8.250 nan 0.000 0.443 110 V N 1.983 121.914 119.914 0.027 0.000 2.343 110 V HA -0.259 3.861 4.120 0.001 0.000 0.247 110 V C 2.596 178.707 176.094 0.027 0.000 1.051 110 V CA 1.902 64.221 62.300 0.031 0.000 1.036 110 V CB -0.409 31.438 31.823 0.040 0.000 0.654 110 V HN 0.371 nan 8.190 nan 0.000 0.451 111 K N 0.248 120.664 120.400 0.026 0.000 2.032 111 K HA -0.243 4.078 4.320 0.001 0.000 0.209 111 K C 2.066 178.677 176.600 0.019 0.000 1.048 111 K CA 2.070 58.371 56.287 0.023 0.000 0.927 111 K CB -0.202 32.311 32.500 0.021 0.000 0.712 111 K HN 0.565 nan 8.250 nan 0.000 0.441 112 E N 0.390 120.600 120.200 0.017 0.000 2.110 112 E HA -0.179 4.171 4.350 0.001 0.000 0.193 112 E C 2.078 178.686 176.600 0.015 0.000 0.988 112 E CA 1.433 57.842 56.400 0.014 0.000 0.804 112 E CB -0.106 29.602 29.700 0.012 0.000 0.745 112 E HN 0.382 nan 8.360 nan 0.000 0.458 113 I N 0.870 121.450 120.570 0.017 0.000 2.252 113 I HA -0.272 3.899 4.170 0.001 0.000 0.245 113 I C 2.242 178.369 176.117 0.017 0.000 1.102 113 I CA 1.017 62.327 61.300 0.017 0.000 1.385 113 I CB -0.116 37.896 38.000 0.019 0.000 1.064 113 I HN 0.120 nan 8.210 nan 0.000 0.414 114 L N 0.274 121.508 121.223 0.018 0.000 2.217 114 L HA -0.112 4.229 4.340 0.001 0.000 0.211 114 L C 2.787 179.667 176.870 0.016 0.000 1.107 114 L CA 0.876 55.727 54.840 0.017 0.000 0.783 114 L CB -0.689 41.382 42.059 0.018 0.000 0.919 114 L HN 0.218 nan 8.230 nan 0.000 0.442 115 A N 0.400 123.230 122.820 0.017 0.000 1.978 115 A HA -0.164 4.156 4.320 0.001 0.000 0.220 115 A C 2.214 179.806 177.584 0.014 0.000 1.170 115 A CA 1.251 53.297 52.037 0.016 0.000 0.636 115 A CB -0.634 18.375 19.000 0.014 0.000 0.810 115 A HN 0.392 nan 8.150 nan 0.000 0.448 116 L N -1.143 120.088 121.223 0.013 0.000 2.265 116 L HA -0.152 4.189 4.340 0.001 0.000 0.215 116 L C 2.357 179.233 176.870 0.011 0.000 1.117 116 L CA 1.018 55.864 54.840 0.011 0.000 0.782 116 L CB -0.351 41.715 42.059 0.011 0.000 0.914 116 L HN 0.365 nan 8.230 nan 0.000 0.441 117 R N 0.160 120.667 120.500 0.012 0.000 2.310 117 R HA 0.045 4.386 4.340 0.001 0.000 0.202 117 R C -0.180 176.127 176.300 0.012 0.000 0.933 117 R CA -0.031 56.076 56.100 0.011 0.000 1.054 117 R CB 0.062 30.369 30.300 0.011 0.000 0.985 117 R HN 0.273 nan 8.270 nan 0.000 0.489 118 E N 0.293 120.500 120.200 0.013 0.000 2.340 118 E HA -0.128 4.222 4.350 0.001 0.000 0.240 118 E C -2.396 174.214 176.600 0.016 0.000 1.154 118 E CA -0.138 56.270 56.400 0.014 0.000 0.717 118 E CB -1.095 28.612 29.700 0.012 0.000 1.250 118 E HN 0.332 nan 8.360 nan 0.000 0.386 119 P HA -0.097 nan 4.420 nan 0.000 0.269 119 P C 0.573 177.891 177.300 0.031 0.000 1.215 119 P CA 0.173 63.286 63.100 0.022 0.000 0.780 119 P CB 0.943 32.657 31.700 0.024 0.000 0.898 120 K N 1.325 121.746 120.400 0.036 0.000 2.103 120 K HA -0.095 4.226 4.320 0.001 0.000 0.207 120 K C 0.504 177.142 176.600 0.064 0.000 1.048 120 K CA 1.486 57.801 56.287 0.047 0.000 0.930 120 K CB -0.031 32.501 32.500 0.053 0.000 0.716 120 K HN 0.718 nan 8.250 nan 0.000 0.444 121 S N -1.207 114.540 115.700 0.079 0.000 2.567 121 S HA 0.490 4.960 4.470 0.001 0.000 0.270 121 S C -0.904 173.755 174.600 0.097 0.000 1.152 121 S CA -1.216 57.043 58.200 0.099 0.000 0.835 121 S CB 1.245 64.541 63.200 0.160 0.000 1.115 121 S HN 0.093 nan 8.310 nan 0.000 0.459 122 I N 1.237 121.857 120.570 0.083 0.000 2.499 122 I HA 0.612 4.783 4.170 0.001 0.000 0.288 122 I C -0.101 176.061 176.117 0.075 0.000 1.048 122 I CA -0.636 60.709 61.300 0.074 0.000 1.062 122 I CB 2.262 40.288 38.000 0.044 0.000 1.238 122 I HN 0.639 nan 8.210 nan 0.000 0.426 123 R N 5.113 125.678 120.500 0.108 0.000 2.922 123 R HA 0.810 5.151 4.340 0.001 0.000 0.256 123 R C -1.349 175.017 176.300 0.110 0.000 1.138 123 R CA -0.873 55.278 56.100 0.085 0.000 0.995 123 R CB 2.760 33.132 30.300 0.119 0.000 1.226 123 R HN 0.467 nan 8.270 nan 0.000 0.481 124 I N 0.881 121.512 120.570 0.101 0.000 2.607 124 I HA 0.391 4.561 4.170 0.001 0.000 0.290 124 I C -0.810 175.439 176.117 0.221 0.000 1.129 124 I CA -0.842 60.537 61.300 0.132 0.000 1.042 124 I CB 2.039 40.081 38.000 0.070 0.000 1.242 124 I HN 0.722 nan 8.210 nan 0.000 0.421 125 C N 2.043 121.508 119.300 0.276 0.000 2.779 125 C HA 0.967 5.428 4.460 0.001 0.000 0.314 125 C C -0.218 174.974 174.990 0.338 0.000 1.231 125 C CA -0.596 58.635 59.018 0.355 0.000 1.652 125 C CB 1.525 29.512 27.740 0.413 0.000 2.198 125 C HN 0.884 nan 8.230 nan 0.000 0.483 126 T N 0.865 115.612 114.554 0.322 0.000 2.956 126 T HA 0.428 4.778 4.350 0.001 0.000 0.312 126 T C 0.202 174.860 174.700 -0.069 0.000 1.151 126 T CA -0.323 61.896 62.100 0.199 0.000 1.024 126 T CB 1.375 70.302 68.868 0.097 0.000 1.140 126 T HN 1.009 nan 8.240 nan 0.000 0.473 127 L N 4.860 125.752 121.223 -0.551 0.000 2.027 127 L HA 0.462 4.802 4.340 0.001 0.000 0.206 127 L C 0.051 176.806 176.870 -0.192 0.000 1.074 127 L CA 1.773 56.127 54.840 -0.809 0.000 0.745 127 L CB -0.287 41.100 42.059 -1.121 0.000 0.898 127 L HN 0.612 nan 8.230 nan 0.000 0.433 128 L N -0.431 120.730 121.223 -0.103 0.000 2.354 128 L HA 0.451 4.792 4.340 0.001 0.000 0.269 128 L C -1.288 175.588 176.870 0.011 0.000 1.005 128 L CA -0.857 53.986 54.840 0.004 0.000 0.819 128 L CB 1.753 43.807 42.059 -0.009 0.000 1.311 128 L HN -0.085 nan 8.230 nan 0.000 0.423 129 D N 1.382 121.799 120.400 0.028 0.000 2.757 129 D HA 0.279 4.919 4.640 0.001 0.000 0.249 129 D C -1.029 175.279 176.300 0.014 0.000 1.168 129 D CA -0.523 53.489 54.000 0.020 0.000 0.870 129 D CB 1.686 42.498 40.800 0.019 0.000 1.411 129 D HN 0.318 nan 8.370 nan 0.000 0.525 130 K N 5.259 125.662 120.400 0.004 0.000 2.432 130 K HA 0.256 4.576 4.320 0.001 0.000 0.226 130 K C -1.768 174.827 176.600 -0.007 0.000 1.057 130 K CA -1.574 54.709 56.287 -0.006 0.000 1.034 130 K CB 1.775 34.264 32.500 -0.017 0.000 1.561 130 K HN 0.314 nan 8.250 nan 0.000 0.492 131 P HA -0.148 nan 4.420 nan 0.000 0.223 131 P C 1.108 178.402 177.300 -0.011 0.000 1.151 131 P CA 1.082 64.178 63.100 -0.007 0.000 0.787 131 P CB 0.055 31.751 31.700 -0.006 0.000 0.788 132 T N -3.386 111.160 114.554 -0.015 0.000 3.072 132 T HA 0.010 4.361 4.350 0.001 0.000 0.266 132 T C 1.750 176.438 174.700 -0.019 0.000 1.127 132 T CA 0.469 62.558 62.100 -0.018 0.000 1.107 132 T CB -0.530 68.325 68.868 -0.022 0.000 0.910 132 T HN -0.032 nan 8.240 nan 0.000 0.513 133 R N 0.590 121.079 120.500 -0.019 0.000 2.317 133 R HA 0.295 4.636 4.340 0.001 0.000 0.208 133 R C 0.743 177.037 176.300 -0.010 0.000 0.914 133 R CA -0.146 55.944 56.100 -0.018 0.000 1.060 133 R CB -0.212 30.075 30.300 -0.021 0.000 1.015 133 R HN 0.348 nan 8.270 nan 0.000 0.498 134 R N 1.343 121.838 120.500 -0.009 0.000 2.489 134 R HA -0.042 4.299 4.340 0.001 0.000 0.287 134 R C 0.577 176.874 176.300 -0.005 0.000 1.053 134 R CA 0.772 56.869 56.100 -0.005 0.000 1.036 134 R CB 0.390 30.686 30.300 -0.006 0.000 0.966 134 R HN 0.094 nan 8.270 nan 0.000 0.432 135 E N 1.858 122.056 120.200 -0.002 0.000 2.441 135 E HA 0.144 4.495 4.350 0.001 0.000 0.212 135 E C -0.680 175.919 176.600 -0.001 0.000 0.840 135 E CA -0.004 56.395 56.400 -0.001 0.000 1.143 135 E CB 1.181 30.881 29.700 0.001 0.000 1.153 135 E HN 0.215 nan 8.360 nan 0.000 0.539 136 V N 3.237 123.151 119.914 0.001 0.000 2.577 136 V HA 0.123 4.243 4.120 0.001 0.000 0.303 136 V C -1.305 174.788 176.094 -0.001 0.000 1.042 136 V CA -0.995 61.305 62.300 0.000 0.000 0.872 136 V CB 1.813 33.638 31.823 0.003 0.000 0.998 136 V HN 0.192 nan 8.190 nan 0.000 0.423 137 D N 4.132 124.529 120.400 -0.005 0.000 2.304 137 D HA 0.525 5.165 4.640 0.001 0.000 0.247 137 D C -0.360 175.935 176.300 -0.008 0.000 1.089 137 D CA -0.323 53.672 54.000 -0.008 0.000 0.910 137 D CB 2.095 42.888 40.800 -0.012 0.000 1.199 137 D HN 0.361 nan 8.370 nan 0.000 0.426 138 V N 0.179 120.087 119.914 -0.010 0.000 2.932 138 V HA 0.278 4.398 4.120 0.001 0.000 0.307 138 V C -1.199 174.882 176.094 -0.021 0.000 1.147 138 V CA -0.939 61.355 62.300 -0.010 0.000 0.951 138 V CB 1.893 33.717 31.823 0.001 0.000 1.031 138 V HN 0.731 nan 8.190 nan 0.000 0.426 139 E N 3.877 124.058 120.200 -0.031 0.000 2.257 139 E HA 0.436 4.786 4.350 0.001 0.000 0.278 139 E C -1.225 175.339 176.600 -0.060 0.000 1.049 139 E CA -0.301 56.066 56.400 -0.055 0.000 0.876 139 E CB 1.327 30.985 29.700 -0.070 0.000 1.035 139 E HN 0.594 nan 8.360 nan 0.000 0.419 140 V N 6.276 126.149 119.914 -0.068 0.000 2.328 140 V HA 0.107 4.228 4.120 0.001 0.000 0.278 140 V C 0.999 177.005 176.094 -0.146 0.000 1.021 140 V CA -0.714 61.550 62.300 -0.060 0.000 0.838 140 V CB 1.134 32.947 31.823 -0.018 0.000 0.999 140 V HN 0.726 nan 8.190 nan 0.000 0.447 141 N N 3.272 121.832 118.700 -0.233 0.000 2.135 141 N HA -0.026 4.714 4.740 0.001 0.000 0.186 141 N C -0.075 175.067 175.510 -0.612 0.000 1.027 141 N CA 1.202 53.901 53.050 -0.585 0.000 0.849 141 N CB 0.275 38.161 38.487 -1.002 0.000 1.002 141 N HN 0.542 nan 8.380 nan 0.000 0.425 142 W N 1.151 122.437 121.300 -0.024 0.000 2.739 142 W HA 0.493 5.153 4.660 0.000 0.000 0.331 142 W C -1.097 175.427 176.519 0.008 0.000 1.049 142 W CA -0.411 56.925 57.345 -0.014 0.000 1.234 142 W CB 1.383 30.846 29.460 0.004 0.000 1.404 142 W HN -0.415 nan 8.180 nan 0.000 0.477 143 V N 2.186 122.208 119.914 0.179 0.000 2.531 143 V HA 0.375 4.496 4.120 0.001 0.000 0.301 143 V C 0.876 176.955 176.094 -0.025 0.000 1.034 143 V CA -0.265 62.077 62.300 0.071 0.000 0.865 143 V CB 1.402 33.238 31.823 0.022 0.000 0.995 143 V HN 0.821 nan 8.190 nan 0.000 0.424 144 G N 3.894 112.639 108.800 -0.093 0.000 2.484 144 G HA2 -0.042 3.918 3.960 0.001 0.000 0.215 144 G HA3 -0.042 3.918 3.960 0.001 0.000 0.215 144 G C 0.056 174.556 174.900 -0.667 0.000 1.219 144 G CA 1.121 46.009 45.100 -0.353 0.000 0.791 144 G HN 0.463 nan 8.290 nan 0.000 0.550 145 F N -0.426 119.495 119.950 -0.049 0.000 2.588 145 F HA 0.418 4.945 4.527 0.000 0.000 0.314 145 F C -0.418 175.361 175.800 -0.035 0.000 1.134 145 F CA -0.938 57.040 58.000 -0.036 0.000 0.961 145 F CB 2.176 41.147 39.000 -0.048 0.000 1.239 145 F HN -0.071 nan 8.300 nan 0.000 0.448 146 E N 4.378 124.659 120.200 0.136 0.000 2.229 146 E HA 0.604 4.955 4.350 0.001 0.000 0.283 146 E C -0.732 175.914 176.600 0.077 0.000 1.030 146 E CA -0.435 56.010 56.400 0.076 0.000 0.836 146 E CB 1.555 31.280 29.700 0.041 0.000 1.068 146 E HN 0.590 nan 8.360 nan 0.000 0.401 147 I N 0.279 120.875 120.570 0.043 0.000 3.042 147 I HA 0.662 4.833 4.170 0.001 0.000 0.310 147 I C -2.674 173.440 176.117 -0.006 0.000 1.117 147 I CA -2.776 58.535 61.300 0.017 0.000 1.003 147 I CB 1.977 39.978 38.000 0.001 0.000 1.228 147 I HN 0.255 nan 8.210 nan 0.000 0.443 148 P HA 0.163 nan 4.420 nan 0.000 0.279 148 P C -1.046 176.222 177.300 -0.054 0.000 1.276 148 P CA -0.093 62.987 63.100 -0.033 0.000 0.801 148 P CB 0.500 32.180 31.700 -0.034 0.000 1.127 149 D N 0.566 120.923 120.400 -0.071 0.000 2.608 149 D HA 0.058 4.699 4.640 0.001 0.000 0.224 149 D C -0.268 175.933 176.300 -0.165 0.000 1.123 149 D CA 0.120 54.054 54.000 -0.111 0.000 1.030 149 D CB -0.245 40.488 40.800 -0.111 0.000 1.093 149 D HN 0.101 nan 8.370 nan 0.000 0.497 150 E N 0.872 120.984 120.200 -0.146 0.000 2.243 150 E HA 0.222 4.572 4.350 0.001 0.000 0.260 150 E C -0.152 176.333 176.600 -0.190 0.000 0.985 150 E CA -0.904 55.401 56.400 -0.159 0.000 0.858 150 E CB 0.688 30.346 29.700 -0.070 0.000 1.210 150 E HN 0.260 nan 8.360 nan 0.000 0.411 151 F N 1.486 121.407 119.950 -0.048 0.000 2.468 151 F HA 0.073 4.601 4.527 0.000 0.000 0.356 151 F C 0.561 176.317 175.800 -0.073 0.000 1.167 151 F CA -0.612 57.356 58.000 -0.053 0.000 1.135 151 F CB 0.403 39.338 39.000 -0.109 0.000 1.197 151 F HN 0.058 nan 8.300 nan 0.000 0.569 152 V N 2.936 122.933 119.914 0.139 0.000 2.850 152 V HA 0.895 5.015 4.120 0.001 0.000 0.315 152 V C -0.395 175.733 176.094 0.056 0.000 1.064 152 V CA -0.913 61.415 62.300 0.047 0.000 0.979 152 V CB 1.494 33.317 31.823 -0.000 0.000 1.039 152 V HN 0.456 nan 8.190 nan 0.000 0.452 153 V N -1.154 118.750 119.914 -0.017 0.000 3.159 153 V HA 1.117 5.237 4.120 0.001 0.000 0.308 153 V C 0.099 176.120 176.094 -0.122 0.000 1.190 153 V CA -0.099 62.186 62.300 -0.025 0.000 1.037 153 V CB 1.001 32.810 31.823 -0.023 0.000 1.060 153 V HN 2.639 nan 8.190 nan 0.000 0.437 154 G N -0.383 108.336 108.800 -0.136 0.000 2.497 154 G HA2 0.349 4.309 3.960 0.001 0.000 0.686 154 G HA3 0.349 4.309 3.960 0.001 0.000 0.686 154 G C -0.324 174.479 174.900 -0.163 0.000 1.288 154 G CA 0.070 45.027 45.100 -0.239 0.000 0.899 154 G HN 2.201 nan 8.290 nan 0.000 0.608 155 V N -0.385 119.426 119.914 -0.171 0.000 5.359 155 V HA 0.064 4.184 4.120 0.001 0.000 0.278 155 V C 2.470 178.484 176.094 -0.134 0.000 0.622 155 V CA 3.159 65.380 62.300 -0.131 0.000 0.649 155 V CB -1.687 30.083 31.823 -0.089 0.000 0.408 155 V HN 3.143 nan 8.190 nan 0.000 0.918 156 G N -0.657 108.054 108.800 -0.149 0.000 2.254 156 G HA2 -0.231 3.729 3.960 0.001 0.000 0.225 156 G HA3 -0.231 3.729 3.960 0.001 0.000 0.225 156 G C 0.046 174.961 174.900 0.025 0.000 1.003 156 G CA -0.048 44.981 45.100 -0.119 0.000 0.622 156 G HN 0.824 nan 8.290 nan 0.000 0.507 157 I N 3.224 123.795 120.570 0.001 0.000 2.395 157 I HA 0.371 4.541 4.170 0.001 0.000 0.289 157 I C 0.145 176.300 176.117 0.064 0.000 1.023 157 I CA -0.628 60.696 61.300 0.041 0.000 1.350 157 I CB 0.985 38.999 38.000 0.022 0.000 1.409 157 I HN 0.347 nan 8.210 nan 0.000 0.507 158 D N 5.979 126.436 120.400 0.094 0.000 2.268 158 D HA 0.179 4.819 4.640 0.001 0.000 0.249 158 D C -1.298 175.108 176.300 0.178 0.000 1.008 158 D CA -0.446 53.621 54.000 0.111 0.000 0.939 158 D CB 2.181 43.017 40.800 0.061 0.000 1.170 158 D HN 0.497 nan 8.370 nan 0.000 0.468 159 Y N 0.150 120.489 120.300 0.065 0.000 2.326 159 Y HA 0.412 4.963 4.550 0.001 0.000 0.331 159 Y C 0.339 176.214 175.900 -0.042 0.000 0.962 159 Y CA -0.128 57.977 58.100 0.008 0.000 1.167 159 Y CB 1.079 39.550 38.460 0.019 0.000 1.148 159 Y HN 0.788 nan 8.280 nan 0.000 0.463 160 A N 4.736 127.216 122.820 -0.567 0.000 2.783 160 A HA -0.299 4.022 4.320 0.001 0.000 0.292 160 A C 0.922 178.377 177.584 -0.216 0.000 1.495 160 A CA 1.476 53.247 52.037 -0.443 0.000 0.787 160 A CB -1.822 16.823 19.000 -0.592 0.000 1.017 160 A HN 0.999 nan 8.150 nan 0.000 0.516 161 Q N -3.442 116.282 119.800 -0.128 0.000 2.311 161 Q HA -0.197 4.144 4.340 0.001 0.000 0.178 161 Q C 0.212 176.174 176.000 -0.063 0.000 0.596 161 Q CA 2.423 58.186 55.803 -0.066 0.000 1.377 161 Q CB -1.682 27.016 28.738 -0.067 0.000 1.372 161 Q HN 1.015 nan 8.270 nan 0.000 0.896 162 K N -0.454 119.864 120.400 -0.136 0.000 2.090 162 K HA 0.389 4.709 4.320 0.001 0.000 0.249 162 K C 0.190 176.667 176.600 -0.205 0.000 0.995 162 K CA -0.233 55.880 56.287 -0.289 0.000 0.914 162 K CB 0.377 32.451 32.500 -0.711 0.000 1.057 162 K HN -0.015 nan 8.250 nan 0.000 0.462 163 Y N -1.484 118.785 120.300 -0.051 0.000 4.929 163 Y HA -0.304 4.247 4.550 0.001 0.000 0.253 163 Y C 1.110 176.734 175.900 -0.461 0.000 0.946 163 Y CA 0.484 58.335 58.100 -0.414 0.000 1.905 163 Y CB -2.018 36.328 38.460 -0.190 0.000 1.400 163 Y HN 0.664 nan 8.280 nan 0.000 0.531 164 R N 0.211 120.652 120.500 -0.098 0.000 2.170 164 R HA -0.207 4.134 4.340 0.001 0.000 0.242 164 R C 1.484 177.730 176.300 -0.089 0.000 1.145 164 R CA 1.980 58.069 56.100 -0.019 0.000 0.984 164 R CB -0.543 29.855 30.300 0.162 0.000 0.869 164 R HN 0.881 nan 8.270 nan 0.000 0.455 165 H N -1.160 117.947 119.070 0.062 0.000 2.539 165 H HA 0.206 4.762 4.556 0.000 0.000 0.267 165 H C 0.358 175.676 175.328 -0.016 0.000 0.982 165 H CA -0.296 55.777 56.048 0.042 0.000 1.146 165 H CB -0.230 29.572 29.762 0.067 0.000 1.382 165 H HN -0.016 nan 8.280 nan 0.000 0.577 166 L N 2.741 123.749 121.223 -0.357 0.000 2.456 166 L HA 0.102 4.442 4.340 0.001 0.000 0.272 166 L C -1.106 175.602 176.870 -0.271 0.000 1.189 166 L CA -1.496 53.130 54.840 -0.356 0.000 0.846 166 L CB 0.754 42.362 42.059 -0.752 0.000 1.111 166 L HN 0.199 nan 8.230 nan 0.000 0.475 167 P HA -0.033 nan 4.420 nan 0.000 0.245 167 P C -0.646 176.666 177.300 0.020 0.000 1.206 167 P CA 0.700 63.793 63.100 -0.011 0.000 0.781 167 P CB 0.055 31.811 31.700 0.092 0.000 0.994 168 Y N -1.575 118.700 120.300 -0.043 0.000 2.587 168 Y HA 0.612 5.162 4.550 0.001 0.000 0.337 168 Y C 0.166 176.005 175.900 -0.102 0.000 1.065 168 Y CA -2.252 55.804 58.100 -0.073 0.000 1.126 168 Y CB 0.567 38.984 38.460 -0.072 0.000 1.279 168 Y HN -0.376 nan 8.280 nan 0.000 0.489 169 I N 2.762 123.338 120.570 0.010 0.000 2.396 169 I HA 0.358 4.529 4.170 0.001 0.000 0.289 169 I C 0.630 176.794 176.117 0.079 0.000 1.056 169 I CA 0.002 61.261 61.300 -0.068 0.000 1.365 169 I CB 0.281 38.189 38.000 -0.154 0.000 1.407 169 I HN 0.941 nan 8.210 nan 0.000 0.509 170 G N 5.730 114.533 108.800 0.006 0.000 2.537 170 G HA2 0.579 4.539 3.960 0.001 0.000 0.323 170 G HA3 0.579 4.539 3.960 0.001 0.000 0.323 170 G C -0.903 173.989 174.900 -0.012 0.000 1.207 170 G CA -0.631 44.534 45.100 0.108 0.000 0.976 170 G HN 0.551 nan 8.290 nan 0.000 0.487 171 K N 0.214 120.603 120.400 -0.019 0.000 2.426 171 K HA 0.516 4.836 4.320 0.001 0.000 0.254 171 K C -0.850 175.697 176.600 -0.088 0.000 0.936 171 K CA -0.617 55.645 56.287 -0.041 0.000 0.801 171 K CB 1.995 34.479 32.500 -0.028 0.000 1.139 171 K HN 0.237 nan 8.250 nan 0.000 0.424 172 V N 4.602 124.433 119.914 -0.138 0.000 2.470 172 V HA 0.206 4.326 4.120 0.001 0.000 0.276 172 V C -0.159 175.843 176.094 -0.153 0.000 1.040 172 V CA -0.485 61.657 62.300 -0.264 0.000 1.008 172 V CB 0.923 32.381 31.823 -0.607 0.000 0.990 172 V HN 0.498 nan 8.190 nan 0.000 0.477 173 V N 7.337 127.193 119.914 -0.097 0.000 2.823 173 V HA 0.494 4.615 4.120 0.001 0.000 0.312 173 V C -2.266 173.829 176.094 0.001 0.000 1.072 173 V CA -1.943 60.337 62.300 -0.034 0.000 0.937 173 V CB 2.733 34.544 31.823 -0.021 0.000 1.013 173 V HN 0.723 nan 8.190 nan 0.000 0.430 174 P HA 0.319 nan 4.420 nan 0.000 0.271 174 P C -0.028 177.289 177.300 0.028 0.000 1.216 174 P CA 0.228 63.351 63.100 0.038 0.000 0.771 174 P CB 0.703 32.422 31.700 0.032 0.000 0.864 175 L N 3.491 124.732 121.223 0.030 0.000 2.855 175 L HA 0.721 5.061 4.340 0.001 0.000 0.204 175 L C 1.413 178.289 176.870 0.009 0.000 1.206 175 L CA -0.456 54.392 54.840 0.013 0.000 0.942 175 L CB -1.600 40.462 42.059 0.005 0.000 1.832 175 L HN 0.679 nan 8.230 nan 0.000 0.522 176 A N 0.000 122.822 122.820 0.004 0.000 2.254 176 A HA 0.000 4.320 4.320 0.001 0.000 0.244 176 A CA 0.000 52.039 52.037 0.003 0.000 0.836 176 A CB 0.000 19.000 19.000 0.001 0.000 0.831 176 A HN 0.000 nan 8.150 nan 0.000 0.486