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 1g58_1_B DATA FIRST_RESID 4 DATA SEQUENCE TLLSSFGTPF ERVENALAAL REGRGVMVLD XXXXXNEGDM IFPAETMTVE DATA SEQUENCE QMALTIRHGS GIVCLCITED RRKQLDLPMM VEXXXXXXXX GFTVTIEAAE DATA SEQUENCE GVTTGVSAAD RITTVRAAIA DGAKPSDLNR PGHVFPLRAQ AGGVLTRGGH DATA SEQUENCE TEATIDLMTL AGFKPAGVLC ELTNDDGTMA RAPECIEFAN KHNMALVTIE DATA SEQUENCE DLVAYRQAH 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.725 174.700 0.041 0.000 1.109 4 T CA 0.000 62.117 62.100 0.028 0.000 1.349 4 T CB 0.000 68.891 68.868 0.039 0.000 0.612 5 L N 0.573 121.830 121.223 0.058 0.000 2.012 5 L HA 0.096 4.588 4.340 0.254 0.000 0.210 5 L C 2.430 179.406 176.870 0.177 0.000 1.073 5 L CA 1.694 56.591 54.840 0.095 0.000 0.748 5 L CB -1.342 40.779 42.059 0.102 0.000 0.891 5 L HN 0.802 nan 8.230 nan 0.000 0.431 6 L N -1.540 119.775 121.223 0.154 0.000 2.093 6 L HA -0.105 4.387 4.340 0.254 0.000 0.208 6 L C 2.537 179.530 176.870 0.206 0.000 1.085 6 L CA 1.401 56.362 54.840 0.202 0.000 0.755 6 L CB -0.644 41.482 42.059 0.111 0.000 0.904 6 L HN 0.153 nan 8.230 nan 0.000 0.435 7 S N -0.925 114.845 115.700 0.117 0.000 2.399 7 S HA -0.179 4.443 4.470 0.254 0.000 0.231 7 S C 2.137 176.774 174.600 0.062 0.000 1.022 7 S CA 1.198 59.447 58.200 0.081 0.000 0.983 7 S CB -0.410 62.816 63.200 0.042 0.000 0.803 7 S HN 0.778 nan 8.310 nan 0.000 0.480 8 S N 0.477 116.191 115.700 0.023 0.000 2.441 8 S HA -0.143 4.479 4.470 0.254 0.000 0.242 8 S C 1.281 175.741 174.600 -0.234 0.000 1.018 8 S CA 1.200 59.322 58.200 -0.130 0.000 0.988 8 S CB -0.674 62.383 63.200 -0.238 0.000 0.778 8 S HN 0.544 nan 8.310 nan 0.000 0.498 9 F N 1.872 121.831 119.950 0.015 0.000 2.749 9 F HA 0.468 5.133 4.527 0.230 0.000 0.300 9 F C 1.682 177.495 175.800 0.022 0.000 1.103 9 F CA 0.463 58.473 58.000 0.016 0.000 1.342 9 F CB 0.525 39.535 39.000 0.016 0.000 1.098 9 F HN 0.604 nan 8.300 nan 0.000 0.586 10 G N 0.186 109.076 108.800 0.150 0.000 2.483 10 G HA2 -0.052 4.060 3.960 0.254 0.000 0.521 10 G HA3 -0.052 4.060 3.960 0.254 0.000 0.521 10 G C -0.172 174.790 174.900 0.103 0.000 1.278 10 G CA -0.705 44.457 45.100 0.103 0.000 0.965 10 G HN 0.281 nan 8.290 nan 0.000 0.504 11 T N -0.914 113.690 114.554 0.084 0.000 2.726 11 T HA 0.571 5.073 4.350 0.254 0.000 0.294 11 T C -0.856 173.910 174.700 0.110 0.000 1.013 11 T CA -0.108 62.031 62.100 0.066 0.000 0.996 11 T CB 1.405 70.292 68.868 0.031 0.000 1.016 11 T HN 0.334 nan 8.240 nan 0.000 0.529 12 P HA -0.063 nan 4.420 nan 0.000 0.214 12 P C 1.395 178.929 177.300 0.390 0.000 1.163 12 P CA 1.122 64.338 63.100 0.193 0.000 0.889 12 P CB -0.164 31.637 31.700 0.169 0.000 0.790 13 F N 0.064 120.099 119.950 0.141 0.000 2.293 13 F HA -0.066 4.612 4.527 0.252 0.000 0.300 13 F C 2.161 178.045 175.800 0.141 0.000 1.086 13 F CA 0.509 58.649 58.000 0.233 0.000 1.375 13 F CB -1.507 37.686 39.000 0.321 0.000 1.045 13 F HN 0.078 nan 8.300 nan 0.000 0.516 14 E N -0.043 120.335 120.200 0.297 0.000 2.072 14 E HA -0.164 4.338 4.350 0.254 0.000 0.191 14 E C 2.297 178.973 176.600 0.127 0.000 0.985 14 E CA 0.766 57.275 56.400 0.182 0.000 0.801 14 E CB -0.165 29.617 29.700 0.136 0.000 0.750 14 E HN 0.361 nan 8.360 nan 0.000 0.452 15 R N 0.531 121.108 120.500 0.128 0.000 2.081 15 R HA -0.116 4.376 4.340 0.254 0.000 0.235 15 R C 2.443 178.736 176.300 -0.012 0.000 1.131 15 R CA 1.130 57.276 56.100 0.077 0.000 0.960 15 R CB -0.376 29.966 30.300 0.071 0.000 0.856 15 R HN 0.061 nan 8.270 nan 0.000 0.436 16 V N 1.591 121.461 119.914 -0.073 0.000 2.295 16 V HA -0.214 4.058 4.120 0.254 0.000 0.246 16 V C 2.232 178.162 176.094 -0.273 0.000 1.049 16 V CA 1.744 63.871 62.300 -0.288 0.000 1.024 16 V CB -0.417 30.996 31.823 -0.682 0.000 0.648 16 V HN 0.318 nan 8.190 nan 0.000 0.447 17 E N 0.314 120.412 120.200 -0.171 0.000 2.077 17 E HA -0.203 4.299 4.350 0.254 0.000 0.193 17 E C 2.054 178.640 176.600 -0.024 0.000 0.989 17 E CA 1.209 57.564 56.400 -0.075 0.000 0.800 17 E CB -0.444 29.282 29.700 0.043 0.000 0.746 17 E HN 0.580 nan 8.360 nan 0.000 0.452 18 N N 1.158 119.864 118.700 0.009 0.000 2.166 18 N HA -0.118 4.775 4.740 0.254 0.000 0.186 18 N C 1.773 177.293 175.510 0.016 0.000 1.019 18 N CA 1.349 54.421 53.050 0.037 0.000 0.856 18 N CB -0.370 38.166 38.487 0.082 0.000 0.993 18 N HN 0.164 nan 8.380 nan 0.000 0.426 19 A N 1.149 123.953 122.820 -0.026 0.000 1.902 19 A HA -0.047 4.426 4.320 0.254 0.000 0.217 19 A C 2.336 179.903 177.584 -0.029 0.000 1.181 19 A CA 0.892 52.902 52.037 -0.045 0.000 0.623 19 A CB -0.692 18.253 19.000 -0.092 0.000 0.818 19 A HN 0.224 nan 8.150 nan 0.000 0.443 20 L N -0.745 120.447 121.223 -0.051 0.000 2.046 20 L HA -0.179 4.313 4.340 0.254 0.000 0.208 20 L C 3.065 179.955 176.870 0.032 0.000 1.077 20 L CA 1.052 55.883 54.840 -0.016 0.000 0.747 20 L CB -0.718 41.308 42.059 -0.055 0.000 0.896 20 L HN 0.411 nan 8.230 nan 0.000 0.432 21 A N 0.365 123.199 122.820 0.024 0.000 1.908 21 A HA -0.183 4.289 4.320 0.254 0.000 0.218 21 A C 2.578 180.201 177.584 0.065 0.000 1.181 21 A CA 1.890 53.952 52.037 0.042 0.000 0.627 21 A CB -0.739 18.284 19.000 0.037 0.000 0.818 21 A HN 0.399 nan 8.150 nan 0.000 0.445 22 A N -0.260 122.596 122.820 0.059 0.000 1.877 22 A HA -0.038 4.435 4.320 0.254 0.000 0.216 22 A C 2.188 179.827 177.584 0.091 0.000 1.186 22 A CA 1.510 53.587 52.037 0.066 0.000 0.620 22 A CB -0.641 18.385 19.000 0.043 0.000 0.822 22 A HN 0.477 nan 8.150 nan 0.000 0.443 23 L N -1.038 120.244 121.223 0.100 0.000 2.012 23 L HA -0.214 4.278 4.340 0.254 0.000 0.210 23 L C 2.833 179.908 176.870 0.341 0.000 1.073 23 L CA 1.669 56.607 54.840 0.164 0.000 0.748 23 L CB -0.550 41.619 42.059 0.184 0.000 0.891 23 L HN 0.339 nan 8.230 nan 0.000 0.431 24 R N 0.173 120.866 120.500 0.321 0.000 2.127 24 R HA -0.179 4.313 4.340 0.254 0.000 0.238 24 R C 1.787 178.222 176.300 0.226 0.000 1.134 24 R CA 1.294 57.559 56.100 0.275 0.000 0.975 24 R CB -0.264 30.076 30.300 0.068 0.000 0.865 24 R HN 0.489 nan 8.270 nan 0.000 0.447 25 E N -0.725 119.571 120.200 0.160 0.000 2.502 25 E HA 0.037 4.540 4.350 0.254 0.000 0.194 25 E C 0.825 177.502 176.600 0.129 0.000 1.062 25 E CA 0.314 56.787 56.400 0.121 0.000 0.867 25 E CB 0.493 30.247 29.700 0.089 0.000 0.888 25 E HN 0.535 nan 8.360 nan 0.000 0.510 26 G N 1.890 110.786 108.800 0.161 0.000 2.179 26 G HA2 -0.324 3.788 3.960 0.254 0.000 0.260 26 G HA3 -0.324 3.788 3.960 0.254 0.000 0.260 26 G C 0.287 175.276 174.900 0.149 0.000 0.977 26 G CA 0.085 45.261 45.100 0.127 0.000 0.641 26 G HN 0.166 nan 8.290 nan 0.000 0.533 27 R N 0.207 120.792 120.500 0.142 0.000 2.543 27 R HA 0.546 5.038 4.340 0.254 0.000 0.268 27 R C 1.085 177.461 176.300 0.127 0.000 1.067 27 R CA 0.062 56.256 56.100 0.157 0.000 1.142 27 R CB 0.601 30.964 30.300 0.105 0.000 1.110 27 R HN 0.248 nan 8.270 nan 0.000 0.549 28 G N -0.108 108.732 108.800 0.065 0.000 2.522 28 G HA2 0.473 4.585 3.960 0.254 0.000 0.304 28 G HA3 0.473 4.585 3.960 0.254 0.000 0.304 28 G C -0.991 173.758 174.900 -0.251 0.000 1.210 28 G CA -0.465 44.399 45.100 -0.393 0.000 0.960 28 G HN 0.277 nan 8.290 nan 0.000 0.497 29 V N 1.190 120.898 119.914 -0.343 0.000 2.709 29 V HA 0.394 4.667 4.120 0.254 0.000 0.308 29 V C -0.373 175.601 176.094 -0.200 0.000 1.062 29 V CA -0.827 61.351 62.300 -0.203 0.000 0.901 29 V CB 1.985 33.711 31.823 -0.162 0.000 1.003 29 V HN 0.627 nan 8.190 nan 0.000 0.425 30 M N 4.287 123.799 119.600 -0.146 0.000 2.080 30 M HA 0.445 5.077 4.480 0.254 0.000 0.350 30 M C -0.780 175.453 176.300 -0.112 0.000 1.173 30 M CA -0.311 54.923 55.300 -0.109 0.000 1.052 30 M CB 1.251 33.807 32.600 -0.074 0.000 1.577 30 M HN 0.379 nan 8.290 nan 0.000 0.455 31 V N 6.072 125.958 119.914 -0.046 0.000 2.347 31 V HA 0.474 4.746 4.120 0.254 0.000 0.280 31 V C 0.147 176.307 176.094 0.109 0.000 1.021 31 V CA -0.628 61.678 62.300 0.010 0.000 0.847 31 V CB 1.526 33.392 31.823 0.071 0.000 0.990 31 V HN 0.690 nan 8.190 nan 0.000 0.444 32 L N 4.066 125.305 121.223 0.027 0.000 2.334 32 L HA 0.725 5.217 4.340 0.254 0.000 0.275 32 L C -0.330 176.546 176.870 0.010 0.000 1.036 32 L CA -0.327 54.550 54.840 0.061 0.000 0.807 32 L CB 1.832 43.888 42.059 -0.005 0.000 1.231 32 L HN 0.555 nan 8.230 nan 0.000 0.438 40 E N 2.530 122.753 120.200 0.038 0.000 2.244 40 E HA 0.579 5.081 4.350 0.254 0.000 0.260 40 E C -1.021 175.589 176.600 0.017 0.000 0.884 40 E CA -0.904 55.498 56.400 0.005 0.000 0.777 40 E CB 1.088 30.785 29.700 -0.005 0.000 1.197 40 E HN 0.612 nan 8.360 nan 0.000 0.416 41 G N 3.402 112.165 108.800 -0.063 0.000 2.416 41 G HA2 0.419 4.531 3.960 0.254 0.000 0.324 41 G HA3 0.419 4.531 3.960 0.254 0.000 0.324 41 G C -0.947 173.850 174.900 -0.172 0.000 1.194 41 G CA -0.488 44.580 45.100 -0.054 0.000 0.922 41 G HN 0.448 nan 8.290 nan 0.000 0.467 42 D N 1.623 121.907 120.400 -0.194 0.000 2.256 42 D HA 0.387 5.179 4.640 0.254 0.000 0.246 42 D C 0.251 176.472 176.300 -0.131 0.000 1.042 42 D CA -0.243 53.620 54.000 -0.229 0.000 0.841 42 D CB 1.893 42.496 40.800 -0.329 0.000 1.223 42 D HN 0.208 nan 8.370 nan 0.000 0.470 43 M N 2.178 121.705 119.600 -0.122 0.000 2.200 43 M HA 0.376 5.009 4.480 0.254 0.000 0.355 43 M C 0.008 176.176 176.300 -0.220 0.000 1.283 43 M CA -0.160 55.053 55.300 -0.146 0.000 1.124 43 M CB 0.559 33.162 32.600 0.005 0.000 1.625 43 M HN 0.385 nan 8.290 nan 0.000 0.463 44 I N -0.313 119.996 120.570 -0.434 0.000 2.828 44 I HA 0.791 5.113 4.170 0.254 0.000 0.302 44 I C -1.728 173.958 176.117 -0.719 0.000 1.101 44 I CA -0.754 60.326 61.300 -0.366 0.000 1.031 44 I CB 2.141 40.041 38.000 -0.168 0.000 1.231 44 I HN 0.521 nan 8.210 nan 0.000 0.427 45 F N 2.379 122.298 119.950 -0.052 0.000 2.613 45 F HA 0.650 5.297 4.527 0.199 0.000 0.310 45 F C -2.631 173.073 175.800 -0.159 0.000 1.085 45 F CA -2.267 55.676 58.000 -0.094 0.000 0.945 45 F CB 1.903 40.858 39.000 -0.076 0.000 1.298 45 F HN 0.231 nan 8.300 nan 0.000 0.455 46 P HA 0.196 nan 4.420 nan 0.000 0.275 46 P C -0.072 177.122 177.300 -0.177 0.000 1.227 46 P CA 0.021 62.921 63.100 -0.333 0.000 0.781 46 P CB 1.155 32.259 31.700 -0.993 0.000 0.906 47 A N 3.180 125.925 122.820 -0.125 0.000 2.015 47 A HA -0.178 4.294 4.320 0.254 0.000 0.219 47 A C 1.795 179.335 177.584 -0.074 0.000 1.163 47 A CA 1.461 53.461 52.037 -0.061 0.000 0.646 47 A CB -0.962 18.023 19.000 -0.025 0.000 0.806 47 A HN 0.592 nan 8.150 nan 0.000 0.448 48 E N -0.844 119.293 120.200 -0.106 0.000 2.208 48 E HA -0.100 4.402 4.350 0.254 0.000 0.193 48 E C 1.878 178.451 176.600 -0.046 0.000 0.988 48 E CA 1.461 57.837 56.400 -0.041 0.000 0.828 48 E CB -0.024 29.705 29.700 0.047 0.000 0.763 48 E HN 0.838 nan 8.360 nan 0.000 0.478 49 T N -2.467 112.015 114.554 -0.119 0.000 2.971 49 T HA 0.178 4.680 4.350 0.254 0.000 0.252 49 T C 0.792 175.447 174.700 -0.074 0.000 1.022 49 T CA -0.440 61.621 62.100 -0.065 0.000 0.980 49 T CB 0.074 68.910 68.868 -0.052 0.000 1.044 49 T HN -0.071 nan 8.240 nan 0.000 0.501 50 M N 4.197 123.739 119.600 -0.098 0.000 2.248 50 M HA 0.190 4.822 4.480 0.254 0.000 0.343 50 M C 0.330 176.528 176.300 -0.169 0.000 1.243 50 M CA 0.439 55.636 55.300 -0.172 0.000 1.025 50 M CB 0.580 33.079 32.600 -0.169 0.000 1.759 50 M HN 0.512 nan 8.290 nan 0.000 0.452 51 T N 0.963 115.382 114.554 -0.225 0.000 2.937 51 T HA 0.399 4.901 4.350 0.254 0.000 0.283 51 T C 0.986 175.586 174.700 -0.166 0.000 1.012 51 T CA -1.110 60.897 62.100 -0.157 0.000 0.997 51 T CB 1.216 70.010 68.868 -0.123 0.000 1.136 51 T HN 0.505 nan 8.240 nan 0.000 0.551 52 V N 1.188 121.037 119.914 -0.109 0.000 2.332 52 V HA -0.140 4.132 4.120 0.254 0.000 0.248 52 V C 2.706 178.738 176.094 -0.104 0.000 1.055 52 V CA 2.156 64.400 62.300 -0.094 0.000 1.038 52 V CB -1.162 30.623 31.823 -0.063 0.000 0.651 52 V HN 0.882 nan 8.190 nan 0.000 0.450 53 E N 0.005 120.146 120.200 -0.098 0.000 2.106 53 E HA -0.210 4.292 4.350 0.254 0.000 0.192 53 E C 2.278 178.800 176.600 -0.129 0.000 0.984 53 E CA 1.107 57.457 56.400 -0.084 0.000 0.806 53 E CB -0.326 29.342 29.700 -0.053 0.000 0.750 53 E HN 0.667 nan 8.360 nan 0.000 0.458 54 Q N -0.529 119.129 119.800 -0.237 0.000 2.119 54 Q HA -0.131 4.361 4.340 0.254 0.000 0.201 54 Q C 2.078 177.868 176.000 -0.350 0.000 0.972 54 Q CA 1.348 56.891 55.803 -0.435 0.000 0.847 54 Q CB -0.149 28.009 28.738 -0.965 0.000 0.903 54 Q HN 0.235 nan 8.270 nan 0.000 0.433 55 M N 0.607 120.051 119.600 -0.260 0.000 2.132 55 M HA -0.067 4.565 4.480 0.254 0.000 0.263 55 M C 1.967 178.220 176.300 -0.078 0.000 1.065 55 M CA 1.767 56.979 55.300 -0.146 0.000 1.122 55 M CB -0.413 32.120 32.600 -0.111 0.000 1.365 55 M HN 0.144 nan 8.290 nan 0.000 0.411 56 A N -0.117 122.657 122.820 -0.076 0.000 1.933 56 A HA -0.139 4.333 4.320 0.254 0.000 0.218 56 A C 2.159 179.722 177.584 -0.036 0.000 1.175 56 A CA 1.817 53.823 52.037 -0.051 0.000 0.628 56 A CB -1.223 17.750 19.000 -0.045 0.000 0.814 56 A HN 0.589 nan 8.150 nan 0.000 0.444 57 L N 0.491 121.702 121.223 -0.019 0.000 2.012 57 L HA -0.173 4.319 4.340 0.254 0.000 0.210 57 L C 2.829 179.761 176.870 0.104 0.000 1.073 57 L CA 3.029 57.906 54.840 0.062 0.000 0.748 57 L CB -0.929 41.171 42.059 0.068 0.000 0.891 57 L HN 0.591 nan 8.230 nan 0.000 0.431 58 T N -2.709 111.895 114.554 0.084 0.000 2.788 58 T HA -0.175 4.327 4.350 0.254 0.000 0.268 58 T C 1.913 176.637 174.700 0.041 0.000 1.044 58 T CA 1.794 63.956 62.100 0.104 0.000 1.139 58 T CB -0.812 68.135 68.868 0.131 0.000 0.867 58 T HN 0.416 nan 8.240 nan 0.000 0.454 59 I N 0.639 121.213 120.570 0.006 0.000 2.406 59 I HA 0.048 4.370 4.170 0.254 0.000 0.249 59 I C 3.029 179.109 176.117 -0.062 0.000 1.122 59 I CA 1.008 62.301 61.300 -0.013 0.000 1.431 59 I CB -0.335 37.656 38.000 -0.015 0.000 1.087 59 I HN 0.197 nan 8.210 nan 0.000 0.424 60 R N 0.279 120.702 120.500 -0.128 0.000 2.057 60 R HA -0.100 4.392 4.340 0.254 0.000 0.229 60 R C 1.959 178.031 176.300 -0.380 0.000 1.136 60 R CA 1.398 57.328 56.100 -0.283 0.000 0.952 60 R CB -0.029 30.029 30.300 -0.404 0.000 0.848 60 R HN 0.360 nan 8.270 nan 0.000 0.430 61 H N -0.994 118.100 119.070 0.040 0.000 2.586 61 H HA 0.272 4.982 4.556 0.257 0.000 0.273 61 H C 0.544 175.806 175.328 -0.111 0.000 0.997 61 H CA 0.514 56.555 56.048 -0.011 0.000 1.177 61 H CB 0.735 30.516 29.762 0.033 0.000 1.471 61 H HN 0.323 nan 8.280 nan 0.000 0.538 62 G N 0.128 108.932 108.800 0.007 0.000 2.568 62 G HA2 0.189 4.301 3.960 0.254 0.000 0.293 62 G HA3 0.189 4.301 3.960 0.254 0.000 0.293 62 G C 1.052 175.933 174.900 -0.032 0.000 1.347 62 G CA 0.105 45.184 45.100 -0.035 0.000 1.039 62 G HN 0.233 nan 8.290 nan 0.000 0.523 63 S N -1.877 113.800 115.700 -0.037 0.000 2.474 63 S HA 0.185 4.808 4.470 0.254 0.000 0.235 63 S C 2.021 176.613 174.600 -0.013 0.000 0.997 63 S CA 1.232 59.412 58.200 -0.034 0.000 0.949 63 S CB -0.255 62.916 63.200 -0.048 0.000 0.766 63 S HN 2.370 nan 8.310 nan 0.000 0.517 64 G N 1.083 109.890 108.800 0.012 0.000 2.212 64 G HA2 -0.263 3.849 3.960 0.254 0.000 0.266 64 G HA3 -0.263 3.849 3.960 0.254 0.000 0.266 64 G C 0.111 175.070 174.900 0.099 0.000 0.978 64 G CA 0.327 45.456 45.100 0.048 0.000 0.632 64 G HN 0.640 nan 8.290 nan 0.000 0.537 65 I N 2.110 122.705 120.570 0.040 0.000 2.224 65 I HA 0.326 4.649 4.170 0.254 0.000 0.293 65 I C 0.357 176.562 176.117 0.148 0.000 1.155 65 I CA -0.630 60.665 61.300 -0.008 0.000 1.297 65 I CB 1.031 38.864 38.000 -0.277 0.000 1.487 65 I HN -0.087 nan 8.210 nan 0.000 0.564 66 V N 4.660 124.768 119.914 0.322 0.000 2.385 66 V HA 0.195 4.467 4.120 0.254 0.000 0.269 66 V C 0.245 176.545 176.094 0.342 0.000 1.043 66 V CA -0.450 61.999 62.300 0.250 0.000 0.906 66 V CB 0.798 32.724 31.823 0.172 0.000 0.995 66 V HN 0.686 nan 8.190 nan 0.000 0.467 67 C N 5.950 125.394 119.300 0.240 0.000 2.391 67 C HA 0.640 5.252 4.460 0.254 0.000 0.339 67 C C 0.055 175.120 174.990 0.125 0.000 1.205 67 C CA -0.721 58.432 59.018 0.225 0.000 1.937 67 C CB 1.129 28.951 27.740 0.136 0.000 2.341 67 C HN 0.759 nan 8.230 nan 0.000 0.516 68 L N 3.254 124.540 121.223 0.105 0.000 2.277 68 L HA 0.467 4.959 4.340 0.254 0.000 0.284 68 L C -0.364 176.527 176.870 0.035 0.000 1.028 68 L CA -0.042 54.833 54.840 0.057 0.000 0.835 68 L CB -0.001 42.083 42.059 0.043 0.000 1.215 68 L HN 0.837 nan 8.230 nan 0.000 0.425 69 C N 6.737 126.049 119.300 0.020 0.000 2.566 69 C HA 0.549 5.162 4.460 0.254 0.000 0.393 69 C C 0.590 175.585 174.990 0.007 0.000 1.309 69 C CA -0.733 58.286 59.018 0.002 0.000 1.801 69 C CB -1.553 26.184 27.740 -0.004 0.000 2.493 69 C HN 0.794 nan 8.230 nan 0.000 0.575 70 I N 1.130 121.703 120.570 0.005 0.000 3.145 70 I HA 0.785 5.107 4.170 0.254 0.000 0.313 70 I C 0.161 176.281 176.117 0.006 0.000 1.122 70 I CA -0.418 60.888 61.300 0.009 0.000 0.987 70 I CB 2.061 40.069 38.000 0.013 0.000 1.236 70 I HN 0.540 nan 8.210 nan 0.000 0.453 71 T N -1.537 113.023 114.554 0.010 0.000 2.881 71 T HA 0.292 4.794 4.350 0.254 0.000 0.278 71 T C 0.720 175.425 174.700 0.009 0.000 0.982 71 T CA -0.116 61.989 62.100 0.008 0.000 0.989 71 T CB 1.870 70.745 68.868 0.011 0.000 1.058 71 T HN 0.852 nan 8.240 nan 0.000 0.529 72 E N 0.349 120.553 120.200 0.007 0.000 2.110 72 E HA -0.172 4.330 4.350 0.254 0.000 0.193 72 E C 1.473 178.079 176.600 0.010 0.000 0.988 72 E CA 1.639 58.044 56.400 0.008 0.000 0.804 72 E CB -0.437 29.267 29.700 0.007 0.000 0.745 72 E HN 0.672 nan 8.360 nan 0.000 0.458 73 D N -0.296 120.110 120.400 0.010 0.000 2.097 73 D HA -0.176 4.616 4.640 0.254 0.000 0.195 73 D C 2.014 178.321 176.300 0.011 0.000 0.989 73 D CA 1.272 55.278 54.000 0.010 0.000 0.827 73 D CB -0.244 40.562 40.800 0.010 0.000 0.966 73 D HN 0.082 nan 8.370 nan 0.000 0.456 74 R N 1.434 121.941 120.500 0.012 0.000 2.092 74 R HA -0.043 4.449 4.340 0.254 0.000 0.231 74 R C 2.115 178.422 176.300 0.012 0.000 1.119 74 R CA 1.224 57.332 56.100 0.013 0.000 0.970 74 R CB -0.398 29.911 30.300 0.014 0.000 0.864 74 R HN 0.045 nan 8.270 nan 0.000 0.440 75 R N 0.442 120.949 120.500 0.013 0.000 2.081 75 R HA -0.110 4.382 4.340 0.254 0.000 0.235 75 R C 1.780 178.087 176.300 0.013 0.000 1.131 75 R CA 1.929 58.038 56.100 0.015 0.000 0.960 75 R CB -0.088 30.222 30.300 0.016 0.000 0.856 75 R HN 0.197 nan 8.270 nan 0.000 0.436 76 K N 0.151 120.558 120.400 0.011 0.000 2.057 76 K HA -0.214 4.258 4.320 0.254 0.000 0.207 76 K C 2.214 178.819 176.600 0.009 0.000 1.049 76 K CA 1.700 57.993 56.287 0.010 0.000 0.931 76 K CB -0.125 32.380 32.500 0.009 0.000 0.714 76 K HN 0.287 nan 8.250 nan 0.000 0.440 77 Q N 0.970 120.775 119.800 0.009 0.000 2.170 77 Q HA -0.121 4.371 4.340 0.254 0.000 0.203 77 Q C 1.598 177.603 176.000 0.007 0.000 0.976 77 Q CA 1.180 56.988 55.803 0.008 0.000 0.858 77 Q CB 0.095 28.838 28.738 0.009 0.000 0.907 77 Q HN 0.301 nan 8.270 nan 0.000 0.433 78 L N 0.281 121.509 121.223 0.008 0.000 2.591 78 L HA 0.072 4.564 4.340 0.254 0.000 0.228 78 L C 0.144 177.017 176.870 0.006 0.000 1.133 78 L CA 0.032 54.876 54.840 0.006 0.000 0.880 78 L CB 0.053 42.116 42.059 0.007 0.000 1.033 78 L HN 0.256 nan 8.230 nan 0.000 0.450 79 D N 1.215 121.619 120.400 0.007 0.000 2.689 79 D HA -0.215 4.577 4.640 0.254 0.000 0.237 79 D C -0.419 175.886 176.300 0.009 0.000 1.148 79 D CA 0.606 54.611 54.000 0.007 0.000 0.656 79 D CB -0.958 39.845 40.800 0.005 0.000 1.050 79 D HN 0.179 nan 8.370 nan 0.000 0.426 80 L N 0.794 122.024 121.223 0.012 0.000 2.259 80 L HA 0.462 4.954 4.340 0.254 0.000 0.288 80 L C -1.751 175.132 176.870 0.022 0.000 1.051 80 L CA -1.781 53.069 54.840 0.017 0.000 0.824 80 L CB 1.123 43.194 42.059 0.021 0.000 1.206 80 L HN -0.036 nan 8.230 nan 0.000 0.429 81 P HA 0.146 nan 4.420 nan 0.000 0.274 81 P C -0.190 177.133 177.300 0.038 0.000 1.231 81 P CA -0.547 62.568 63.100 0.025 0.000 0.790 81 P CB 0.507 32.219 31.700 0.020 0.000 0.951 82 M N 2.021 121.645 119.600 0.040 0.000 2.250 82 M HA 0.064 4.696 4.480 0.254 0.000 0.325 82 M C 1.722 178.058 176.300 0.061 0.000 1.084 82 M CA 0.442 55.777 55.300 0.058 0.000 1.161 82 M CB -0.391 32.240 32.600 0.051 0.000 1.481 82 M HN 0.524 nan 8.290 nan 0.000 0.449 83 M N 1.435 121.087 119.600 0.087 0.000 2.229 83 M HA -0.020 4.612 4.480 0.254 0.000 0.264 83 M C -0.173 176.153 176.300 0.042 0.000 1.063 83 M CA 1.208 56.547 55.300 0.065 0.000 1.114 83 M CB 0.466 33.114 32.600 0.080 0.000 1.387 83 M HN 0.396 nan 8.290 nan 0.000 0.420 84 V N 0.580 120.524 119.914 0.050 0.000 2.769 84 V HA 0.276 4.548 4.120 0.254 0.000 0.312 84 V C -0.395 175.718 176.094 0.032 0.000 1.061 84 V CA -0.924 61.397 62.300 0.034 0.000 0.931 84 V CB 2.052 33.898 31.823 0.039 0.000 1.010 84 V HN 0.202 nan 8.190 nan 0.000 0.433 95 F N 2.793 122.760 119.950 0.029 0.000 2.529 95 F HA 0.424 5.103 4.527 0.252 0.000 0.365 95 F C 1.639 177.466 175.800 0.044 0.000 1.102 95 F CA 0.664 58.693 58.000 0.048 0.000 1.271 95 F CB 1.195 40.224 39.000 0.048 0.000 1.120 95 F HN 0.128 nan 8.300 nan 0.000 0.579 96 T N 0.087 114.786 114.554 0.243 0.000 2.880 96 T HA 0.591 5.093 4.350 0.254 0.000 0.279 96 T C 0.131 174.920 174.700 0.149 0.000 0.990 96 T CA -0.939 61.251 62.100 0.150 0.000 0.938 96 T CB 0.997 69.923 68.868 0.096 0.000 1.206 96 T HN 0.524 nan 8.240 nan 0.000 0.573 97 V N 0.312 120.276 119.914 0.084 0.000 2.999 97 V HA 0.448 4.720 4.120 0.254 0.000 0.307 97 V C 0.844 176.964 176.094 0.045 0.000 1.084 97 V CA -0.424 61.907 62.300 0.053 0.000 1.155 97 V CB -0.538 31.297 31.823 0.020 0.000 0.975 97 V HN 1.228 nan 8.190 nan 0.000 0.490 98 T N 2.755 117.313 114.554 0.007 0.000 2.828 98 T HA 0.677 5.179 4.350 0.254 0.000 0.290 98 T C -0.132 174.505 174.700 -0.105 0.000 1.019 98 T CA -0.065 61.991 62.100 -0.074 0.000 1.031 98 T CB 1.069 69.835 68.868 -0.170 0.000 1.001 98 T HN 1.358 nan 8.240 nan 0.000 0.531 99 I N -2.381 118.099 120.570 -0.150 0.000 2.969 99 I HA 0.923 5.245 4.170 0.254 0.000 0.307 99 I C -1.200 174.853 176.117 -0.106 0.000 1.149 99 I CA -1.363 59.877 61.300 -0.100 0.000 1.008 99 I CB 2.545 40.509 38.000 -0.060 0.000 1.232 99 I HN 0.591 nan 8.210 nan 0.000 0.435 100 E N 2.361 122.526 120.200 -0.058 0.000 2.290 100 E HA 0.698 5.200 4.350 0.254 0.000 0.274 100 E C -0.844 175.743 176.600 -0.021 0.000 0.889 100 E CA -0.662 55.721 56.400 -0.029 0.000 0.760 100 E CB 2.286 31.986 29.700 -0.000 0.000 1.206 100 E HN 0.938 nan 8.360 nan 0.000 0.419 101 A N 2.504 125.313 122.820 -0.018 0.000 2.565 101 A HA 0.350 4.823 4.320 0.254 0.000 0.237 101 A C 1.073 178.650 177.584 -0.011 0.000 1.053 101 A CA 0.865 52.893 52.037 -0.015 0.000 0.755 101 A CB 0.295 19.285 19.000 -0.016 0.000 0.980 101 A HN 0.780 nan 8.150 nan 0.000 0.506 102 A N 1.769 124.583 122.820 -0.010 0.000 2.119 102 A HA 0.193 4.665 4.320 0.254 0.000 0.216 102 A C 0.774 178.354 177.584 -0.007 0.000 1.152 102 A CA 0.909 52.941 52.037 -0.008 0.000 0.708 102 A CB -0.022 18.974 19.000 -0.007 0.000 0.805 102 A HN 0.758 nan 8.150 nan 0.000 0.460 103 E N -2.554 117.641 120.200 -0.008 0.000 2.343 103 E HA 0.480 4.982 4.350 0.254 0.000 0.270 103 E C 0.316 176.910 176.600 -0.011 0.000 0.895 103 E CA 0.011 56.406 56.400 -0.008 0.000 0.767 103 E CB 1.488 31.183 29.700 -0.007 0.000 1.248 103 E HN 0.599 nan 8.360 nan 0.000 0.440 104 G N 0.189 108.982 108.800 -0.011 0.000 2.176 104 G HA2 -0.233 3.879 3.960 0.254 0.000 0.232 104 G HA3 -0.233 3.879 3.960 0.254 0.000 0.232 104 G C 0.170 175.060 174.900 -0.017 0.000 0.986 104 G CA 0.298 45.390 45.100 -0.014 0.000 0.643 104 G HN 0.647 nan 8.290 nan 0.000 0.522 105 V N -2.689 117.215 119.914 -0.017 0.000 3.158 105 V HA 0.973 5.245 4.120 0.254 0.000 0.311 105 V C 0.731 176.813 176.094 -0.021 0.000 1.181 105 V CA 0.820 63.107 62.300 -0.022 0.000 1.054 105 V CB 1.411 33.220 31.823 -0.022 0.000 1.085 105 V HN 1.016 nan 8.190 nan 0.000 0.446 106 T N -1.980 112.558 114.554 -0.028 0.000 3.330 106 T HA 0.108 4.610 4.350 0.254 0.000 0.185 106 T C 1.619 176.301 174.700 -0.029 0.000 0.874 106 T CA 1.204 63.289 62.100 -0.026 0.000 1.268 106 T CB -0.574 68.277 68.868 -0.029 0.000 1.866 106 T HN 1.318 nan 8.240 nan 0.000 0.395 107 T N -1.177 113.347 114.554 -0.051 0.000 3.085 107 T HA 0.375 4.877 4.350 0.254 0.000 0.263 107 T C 1.959 176.586 174.700 -0.122 0.000 1.127 107 T CA 1.200 63.258 62.100 -0.071 0.000 1.103 107 T CB -0.781 68.030 68.868 -0.095 0.000 0.921 107 T HN 1.554 nan 8.240 nan 0.000 0.510 108 G N 0.163 108.898 108.800 -0.107 0.000 2.234 108 G HA2 -0.317 3.795 3.960 0.254 0.000 0.260 108 G HA3 -0.317 3.795 3.960 0.254 0.000 0.260 108 G C 0.911 175.680 174.900 -0.218 0.000 0.987 108 G CA 0.377 45.418 45.100 -0.098 0.000 0.625 108 G HN 0.659 nan 8.290 nan 0.000 0.532 109 V N 1.698 121.410 119.914 -0.338 0.000 2.992 109 V HA 0.174 4.446 4.120 0.254 0.000 0.250 109 V C 2.059 178.061 176.094 -0.153 0.000 1.090 109 V CA 1.401 63.499 62.300 -0.337 0.000 1.101 109 V CB -0.077 31.486 31.823 -0.433 0.000 0.743 109 V HN 1.037 nan 8.190 nan 0.000 0.468 110 S N 1.185 116.815 115.700 -0.118 0.000 2.576 110 S HA 0.387 5.010 4.470 0.254 0.000 0.272 110 S C 1.531 176.094 174.600 -0.062 0.000 1.352 110 S CA 0.145 58.298 58.200 -0.077 0.000 1.021 110 S CB 1.371 64.533 63.200 -0.064 0.000 0.887 110 S HN 0.443 nan 8.310 nan 0.000 0.542 111 A N 2.294 125.083 122.820 -0.052 0.000 1.917 111 A HA 0.047 4.519 4.320 0.254 0.000 0.219 111 A C 2.429 179.982 177.584 -0.052 0.000 1.182 111 A CA 2.059 54.067 52.037 -0.049 0.000 0.633 111 A CB -1.709 17.261 19.000 -0.052 0.000 0.819 111 A HN 1.417 nan 8.150 nan 0.000 0.448 112 A N -0.384 122.407 122.820 -0.049 0.000 1.930 112 A HA -0.129 4.343 4.320 0.254 0.000 0.217 112 A C 1.776 179.334 177.584 -0.044 0.000 1.175 112 A CA 1.861 53.870 52.037 -0.045 0.000 0.627 112 A CB -0.515 18.461 19.000 -0.040 0.000 0.815 112 A HN 0.454 nan 8.150 nan 0.000 0.443 113 D N -0.348 120.023 120.400 -0.047 0.000 2.097 113 D HA -0.101 4.691 4.640 0.254 0.000 0.197 113 D C 2.251 178.526 176.300 -0.042 0.000 0.984 113 D CA 1.102 55.074 54.000 -0.046 0.000 0.826 113 D CB -0.323 40.441 40.800 -0.059 0.000 0.973 113 D HN 0.423 nan 8.370 nan 0.000 0.460 114 R N 0.215 120.689 120.500 -0.044 0.000 2.091 114 R HA -0.088 4.404 4.340 0.254 0.000 0.238 114 R C 2.218 178.497 176.300 -0.035 0.000 1.136 114 R CA 0.637 56.716 56.100 -0.036 0.000 0.959 114 R CB -0.233 30.052 30.300 -0.024 0.000 0.856 114 R HN 0.204 nan 8.270 nan 0.000 0.437 115 I N 0.940 121.484 120.570 -0.042 0.000 2.226 115 I HA -0.214 4.108 4.170 0.254 0.000 0.245 115 I C 1.981 178.076 176.117 -0.036 0.000 1.100 115 I CA 1.606 62.879 61.300 -0.046 0.000 1.374 115 I CB -1.015 36.950 38.000 -0.058 0.000 1.057 115 I HN 0.204 nan 8.210 nan 0.000 0.413 116 T N 0.451 114.985 114.554 -0.033 0.000 2.684 116 T HA -0.186 4.316 4.350 0.254 0.000 0.267 116 T C 1.863 176.549 174.700 -0.023 0.000 1.036 116 T CA 2.202 64.286 62.100 -0.027 0.000 1.148 116 T CB -0.437 68.415 68.868 -0.026 0.000 0.863 116 T HN 0.340 nan 8.240 nan 0.000 0.436 117 T N 1.839 116.378 114.554 -0.026 0.000 2.684 117 T HA -0.097 4.406 4.350 0.254 0.000 0.267 117 T C 2.176 176.862 174.700 -0.023 0.000 1.036 117 T CA 1.057 63.142 62.100 -0.026 0.000 1.148 117 T CB -0.622 68.225 68.868 -0.034 0.000 0.863 117 T HN 0.139 nan 8.240 nan 0.000 0.436 118 V N 1.500 121.401 119.914 -0.022 0.000 2.287 118 V HA -0.232 4.040 4.120 0.254 0.000 0.248 118 V C 2.616 178.703 176.094 -0.013 0.000 1.053 118 V CA 1.801 64.092 62.300 -0.015 0.000 1.027 118 V CB -0.552 31.261 31.823 -0.017 0.000 0.646 118 V HN 0.409 nan 8.190 nan 0.000 0.447 119 R N -0.046 120.445 120.500 -0.016 0.000 2.096 119 R HA -0.096 4.397 4.340 0.254 0.000 0.235 119 R C 2.409 178.705 176.300 -0.006 0.000 1.127 119 R CA 1.381 57.474 56.100 -0.011 0.000 0.968 119 R CB -0.588 29.703 30.300 -0.014 0.000 0.861 119 R HN 0.548 nan 8.270 nan 0.000 0.440 120 A N 1.275 124.090 122.820 -0.009 0.000 1.902 120 A HA -0.096 4.376 4.320 0.254 0.000 0.217 120 A C 2.352 179.934 177.584 -0.004 0.000 1.181 120 A CA 1.660 53.693 52.037 -0.007 0.000 0.623 120 A CB -0.587 18.407 19.000 -0.010 0.000 0.818 120 A HN 0.389 nan 8.150 nan 0.000 0.443 121 A N 0.254 123.071 122.820 -0.005 0.000 1.969 121 A HA 0.023 4.495 4.320 0.254 0.000 0.218 121 A C 2.018 179.605 177.584 0.004 0.000 1.169 121 A CA 1.390 53.426 52.037 -0.001 0.000 0.635 121 A CB -0.653 18.346 19.000 -0.002 0.000 0.810 121 A HN 1.019 nan 8.150 nan 0.000 0.445 122 I N -3.655 116.918 120.570 0.005 0.000 3.860 122 I HA 0.460 4.782 4.170 0.254 0.000 0.319 122 I C 1.049 177.175 176.117 0.014 0.000 1.279 122 I CA -0.000 61.306 61.300 0.011 0.000 1.220 122 I CB -0.211 37.796 38.000 0.011 0.000 1.027 122 I HN 0.138 nan 8.210 nan 0.000 0.428 123 A N 1.990 124.816 122.820 0.010 0.000 2.555 123 A HA 0.020 4.492 4.320 0.254 0.000 0.233 123 A C -0.134 177.458 177.584 0.014 0.000 1.060 123 A CA 0.128 52.172 52.037 0.012 0.000 0.759 123 A CB -0.143 18.861 19.000 0.007 0.000 0.995 123 A HN 0.405 nan 8.150 nan 0.000 0.506 124 D N 0.710 121.119 120.400 0.016 0.000 2.425 124 D HA 0.369 5.161 4.640 0.254 0.000 0.247 124 D C 1.327 177.634 176.300 0.011 0.000 1.147 124 D CA 1.903 55.912 54.000 0.015 0.000 0.879 124 D CB 0.818 41.627 40.800 0.016 0.000 1.179 124 D HN 1.119 nan 8.370 nan 0.000 0.456 125 G N 1.594 110.400 108.800 0.010 0.000 2.159 125 G HA2 -0.221 3.891 3.960 0.254 0.000 0.256 125 G HA3 -0.221 3.891 3.960 0.254 0.000 0.256 125 G C 0.547 175.451 174.900 0.006 0.000 0.977 125 G CA 0.232 45.337 45.100 0.008 0.000 0.652 125 G HN 0.847 nan 8.290 nan 0.000 0.531 126 A N -0.020 122.804 122.820 0.007 0.000 2.540 126 A HA 0.527 4.999 4.320 0.254 0.000 0.239 126 A C 0.684 178.270 177.584 0.004 0.000 1.061 126 A CA 0.883 52.923 52.037 0.005 0.000 0.758 126 A CB 0.294 19.298 19.000 0.005 0.000 0.991 126 A HN 0.516 nan 8.150 nan 0.000 0.502 127 K N 2.659 123.060 120.400 0.003 0.000 2.340 127 K HA 0.399 4.871 4.320 0.254 0.000 0.244 127 K C -2.227 174.374 176.600 0.001 0.000 0.973 127 K CA -1.918 54.371 56.287 0.002 0.000 0.828 127 K CB 1.613 34.114 32.500 0.001 0.000 1.226 127 K HN 0.232 nan 8.250 nan 0.000 0.437 128 P HA -0.224 nan 4.420 nan 0.000 0.216 128 P C 1.104 178.403 177.300 -0.002 0.000 1.150 128 P CA 1.503 64.603 63.100 0.000 0.000 0.843 128 P CB 0.074 31.775 31.700 0.001 0.000 0.787 129 S N -1.336 114.363 115.700 -0.002 0.000 2.500 129 S HA -0.138 4.484 4.470 0.254 0.000 0.239 129 S C 1.420 176.018 174.600 -0.004 0.000 0.989 129 S CA 1.099 59.297 58.200 -0.003 0.000 0.951 129 S CB -1.067 62.132 63.200 -0.002 0.000 0.759 129 S HN 0.116 nan 8.310 nan 0.000 0.523 130 D N 1.304 121.702 120.400 -0.003 0.000 2.348 130 D HA 0.211 5.003 4.640 0.254 0.000 0.216 130 D C 0.232 176.528 176.300 -0.007 0.000 0.970 130 D CA 0.520 54.518 54.000 -0.005 0.000 0.889 130 D CB 0.018 40.816 40.800 -0.003 0.000 0.912 130 D HN 0.451 nan 8.370 nan 0.000 0.524 131 L N 0.218 121.437 121.223 -0.008 0.000 2.401 131 L HA 0.362 4.854 4.340 0.254 0.000 0.266 131 L C -0.045 176.818 176.870 -0.013 0.000 0.991 131 L CA -0.831 54.001 54.840 -0.012 0.000 0.818 131 L CB 2.346 44.396 42.059 -0.014 0.000 1.321 131 L HN -0.326 nan 8.230 nan 0.000 0.413 132 N N 0.919 119.610 118.700 -0.016 0.000 2.482 132 N HA 0.746 5.638 4.740 0.254 0.000 0.279 132 N C -1.159 174.334 175.510 -0.028 0.000 1.182 132 N CA -0.920 52.120 53.050 -0.017 0.000 0.969 132 N CB 1.213 39.691 38.487 -0.013 0.000 1.201 132 N HN 0.439 nan 8.380 nan 0.000 0.523 133 R N 0.400 120.882 120.500 -0.029 0.000 2.626 133 R HA 0.463 4.955 4.340 0.254 0.000 0.274 133 R C -2.465 173.811 176.300 -0.041 0.000 1.031 133 R CA -1.216 54.860 56.100 -0.040 0.000 0.898 133 R CB 0.407 30.691 30.300 -0.027 0.000 1.222 133 R HN 0.446 nan 8.270 nan 0.000 0.455 134 P HA 0.640 nan 4.420 nan 0.000 0.289 134 P C -0.404 176.814 177.300 -0.136 0.000 1.299 134 P CA -0.567 62.477 63.100 -0.093 0.000 0.766 134 P CB 0.741 32.381 31.700 -0.101 0.000 1.226 135 G N -1.847 106.814 108.800 -0.232 0.000 2.650 135 G HA2 0.302 4.414 3.960 0.254 0.000 0.310 135 G HA3 0.302 4.414 3.960 0.254 0.000 0.310 135 G C -1.041 173.535 174.900 -0.539 0.000 1.270 135 G CA -0.402 44.532 45.100 -0.277 0.000 0.810 135 G HN 0.534 nan 8.290 nan 0.000 0.493 136 H N -1.719 117.177 119.070 -0.290 0.000 2.592 136 H HA 0.524 5.232 4.556 0.253 0.000 0.279 136 H C 0.095 175.021 175.328 -0.670 0.000 1.089 136 H CA -0.041 55.762 56.048 -0.410 0.000 1.150 136 H CB 1.066 30.726 29.762 -0.169 0.000 1.575 136 H HN 0.181 nan 8.280 nan 0.000 0.547 137 V N 1.293 120.870 119.914 -0.562 0.000 2.513 137 V HA 0.231 4.503 4.120 0.254 0.000 0.299 137 V C -0.827 174.891 176.094 -0.628 0.000 1.035 137 V CA -0.726 61.286 62.300 -0.480 0.000 0.889 137 V CB 1.197 32.917 31.823 -0.171 0.000 0.988 137 V HN 0.170 nan 8.190 nan 0.000 0.440 138 F N 5.702 125.710 119.950 0.097 0.000 2.311 138 F HA 0.487 5.165 4.527 0.251 0.000 0.371 138 F C -2.317 173.569 175.800 0.144 0.000 1.083 138 F CA -2.794 55.303 58.000 0.162 0.000 1.113 138 F CB 0.943 40.114 39.000 0.285 0.000 1.349 138 F HN 0.293 nan 8.300 nan 0.000 0.470 139 P HA 0.262 nan 4.420 nan 0.000 0.275 139 P C -0.689 176.679 177.300 0.112 0.000 1.227 139 P CA -0.135 63.038 63.100 0.122 0.000 0.781 139 P CB 1.111 32.854 31.700 0.071 0.000 0.906 140 L N 2.712 123.943 121.223 0.014 0.000 2.381 140 L HA 0.480 4.972 4.340 0.254 0.000 0.274 140 L C 0.480 177.320 176.870 -0.049 0.000 0.988 140 L CA -0.861 53.923 54.840 -0.093 0.000 0.824 140 L CB 1.962 43.907 42.059 -0.191 0.000 1.263 140 L HN 0.255 nan 8.230 nan 0.000 0.410 141 R N 3.198 123.674 120.500 -0.040 0.000 2.221 141 R HA 0.575 5.068 4.340 0.254 0.000 0.327 141 R C -0.539 175.743 176.300 -0.031 0.000 1.033 141 R CA -0.258 55.831 56.100 -0.019 0.000 0.887 141 R CB 1.453 31.753 30.300 0.000 0.000 1.057 141 R HN 0.703 nan 8.270 nan 0.000 0.455 142 A N 4.737 127.543 122.820 -0.023 0.000 2.425 142 A HA 0.166 4.638 4.320 0.254 0.000 0.249 142 A C 0.067 177.642 177.584 -0.016 0.000 1.084 142 A CA -0.375 51.648 52.037 -0.024 0.000 0.781 142 A CB 0.433 19.423 19.000 -0.016 0.000 1.019 142 A HN 0.704 nan 8.150 nan 0.000 0.490 143 Q N 0.728 120.517 119.800 -0.018 0.000 2.337 143 Q HA 0.309 4.801 4.340 0.254 0.000 0.270 143 Q C 0.590 176.586 176.000 -0.007 0.000 1.002 143 Q CA 0.409 56.205 55.803 -0.011 0.000 0.888 143 Q CB 0.913 29.643 28.738 -0.013 0.000 1.222 143 Q HN 0.818 nan 8.270 nan 0.000 0.400 144 A N 1.299 124.117 122.820 -0.003 0.000 2.520 144 A HA 0.412 4.884 4.320 0.254 0.000 0.235 144 A C 1.238 178.821 177.584 -0.001 0.000 1.065 144 A CA 0.810 52.847 52.037 -0.001 0.000 0.764 144 A CB -0.176 18.824 19.000 0.001 0.000 1.002 144 A HN 1.009 nan 8.150 nan 0.000 0.502 145 G N 0.568 109.368 108.800 0.000 0.000 2.217 145 G HA2 0.169 4.281 3.960 0.254 0.000 0.246 145 G HA3 0.169 4.281 3.960 0.254 0.000 0.246 145 G C 1.780 176.680 174.900 -0.001 0.000 0.990 145 G CA 0.757 45.857 45.100 0.001 0.000 0.627 145 G HN 3.019 nan 8.290 nan 0.000 0.522 146 G N -1.017 107.780 108.800 -0.005 0.000 2.566 146 G HA2 -0.061 4.051 3.960 0.254 0.000 0.280 146 G HA3 -0.061 4.051 3.960 0.254 0.000 0.280 146 G C 1.675 176.567 174.900 -0.014 0.000 1.225 146 G CA 2.552 47.647 45.100 -0.009 0.000 0.966 146 G HN 1.906 nan 8.290 nan 0.000 0.560 147 V N -0.747 119.157 119.914 -0.017 0.000 2.759 147 V HA 0.112 4.384 4.120 0.254 0.000 0.256 147 V C 2.749 178.836 176.094 -0.011 0.000 1.080 147 V CA 2.551 64.838 62.300 -0.023 0.000 1.101 147 V CB -0.653 31.151 31.823 -0.031 0.000 0.698 147 V HN 0.647 nan 8.190 nan 0.000 0.477 148 L N 0.293 121.515 121.223 -0.002 0.000 2.291 148 L HA -0.056 4.436 4.340 0.254 0.000 0.214 148 L C 2.590 179.460 176.870 0.000 0.000 1.120 148 L CA 1.734 56.577 54.840 0.004 0.000 0.799 148 L CB -0.751 41.313 42.059 0.009 0.000 0.925 148 L HN 0.377 nan 8.230 nan 0.000 0.446 149 T N -1.729 112.822 114.554 -0.004 0.000 2.983 149 T HA 0.031 4.533 4.350 0.254 0.000 0.250 149 T C 0.842 175.536 174.700 -0.009 0.000 1.037 149 T CA 0.371 62.468 62.100 -0.005 0.000 1.142 149 T CB 0.215 69.080 68.868 -0.005 0.000 0.876 149 T HN 0.121 nan 8.240 nan 0.000 0.455 150 R N 0.688 121.179 120.500 -0.015 0.000 2.512 150 R HA 0.443 4.935 4.340 0.254 0.000 0.291 150 R C -0.568 175.712 176.300 -0.033 0.000 1.097 150 R CA -0.429 55.659 56.100 -0.021 0.000 0.940 150 R CB 1.270 31.557 30.300 -0.021 0.000 1.198 150 R HN 0.268 nan 8.270 nan 0.000 0.429 151 G N 2.515 111.292 108.800 -0.039 0.000 3.316 151 G HA2 0.303 4.415 3.960 0.254 0.000 0.255 151 G HA3 0.303 4.415 3.960 0.254 0.000 0.255 151 G C 0.046 174.889 174.900 -0.095 0.000 0.880 151 G CA -0.058 45.003 45.100 -0.064 0.000 1.956 151 G HN 0.603 nan 8.290 nan 0.000 0.634 152 G N -0.669 108.080 108.800 -0.086 0.000 2.471 152 G HA2 0.421 4.533 3.960 0.254 0.000 0.332 152 G HA3 0.421 4.533 3.960 0.254 0.000 0.332 152 G C 0.305 175.136 174.900 -0.115 0.000 1.176 152 G CA -0.604 44.448 45.100 -0.081 0.000 0.949 152 G HN 0.432 nan 8.290 nan 0.000 0.488 153 H N -0.284 118.752 119.070 -0.056 0.000 2.421 153 H HA -0.055 4.652 4.556 0.253 0.000 0.298 153 H C 2.727 178.017 175.328 -0.063 0.000 1.087 153 H CA 2.160 58.172 56.048 -0.060 0.000 1.330 153 H CB 0.247 29.971 29.762 -0.064 0.000 1.388 153 H HN 0.470 nan 8.280 nan 0.000 0.526 154 T N 0.349 114.929 114.554 0.044 0.000 2.708 154 T HA -0.152 4.350 4.350 0.254 0.000 0.266 154 T C 1.720 176.410 174.700 -0.017 0.000 1.037 154 T CA 1.631 63.726 62.100 -0.009 0.000 1.146 154 T CB -0.111 68.724 68.868 -0.054 0.000 0.865 154 T HN 0.371 nan 8.240 nan 0.000 0.435 155 E N 1.245 121.428 120.200 -0.027 0.000 2.106 155 E HA 0.121 4.623 4.350 0.254 0.000 0.192 155 E C 2.400 178.981 176.600 -0.032 0.000 0.984 155 E CA 0.942 57.325 56.400 -0.029 0.000 0.806 155 E CB -0.569 29.111 29.700 -0.033 0.000 0.750 155 E HN 0.482 nan 8.360 nan 0.000 0.458 156 A N 0.319 123.111 122.820 -0.048 0.000 1.908 156 A HA -0.233 4.239 4.320 0.254 0.000 0.218 156 A C 2.350 179.912 177.584 -0.037 0.000 1.181 156 A CA 2.160 54.162 52.037 -0.059 0.000 0.627 156 A CB -1.097 17.844 19.000 -0.098 0.000 0.818 156 A HN 0.275 nan 8.150 nan 0.000 0.445 157 T N 0.484 115.027 114.554 -0.018 0.000 2.652 157 T HA -0.128 4.374 4.350 0.254 0.000 0.267 157 T C 1.791 176.484 174.700 -0.010 0.000 1.039 157 T CA 1.565 63.656 62.100 -0.015 0.000 1.153 157 T CB -0.312 68.553 68.868 -0.004 0.000 0.863 157 T HN 0.296 nan 8.240 nan 0.000 0.428 158 I N 1.947 122.513 120.570 -0.006 0.000 2.286 158 I HA -0.118 4.204 4.170 0.254 0.000 0.248 158 I C 2.087 178.209 176.117 0.008 0.000 1.115 158 I CA 1.258 62.561 61.300 0.005 0.000 1.392 158 I CB -1.293 36.709 38.000 0.003 0.000 1.065 158 I HN 0.191 nan 8.210 nan 0.000 0.418 159 D N 0.731 121.127 120.400 -0.007 0.000 2.097 159 D HA -0.128 4.665 4.640 0.254 0.000 0.195 159 D C 2.464 178.757 176.300 -0.012 0.000 0.989 159 D CA 1.010 55.004 54.000 -0.010 0.000 0.827 159 D CB -0.320 40.468 40.800 -0.021 0.000 0.966 159 D HN 0.261 nan 8.370 nan 0.000 0.456 160 L N 0.080 121.288 121.223 -0.025 0.000 2.046 160 L HA -0.161 4.331 4.340 0.254 0.000 0.208 160 L C 2.429 179.324 176.870 0.042 0.000 1.077 160 L CA 0.715 55.539 54.840 -0.026 0.000 0.747 160 L CB -0.320 41.711 42.059 -0.047 0.000 0.896 160 L HN 0.048 nan 8.230 nan 0.000 0.432 161 M N -0.900 118.739 119.600 0.065 0.000 2.117 161 M HA -0.153 4.479 4.480 0.254 0.000 0.262 161 M C 2.369 178.779 176.300 0.184 0.000 1.065 161 M CA 1.833 57.234 55.300 0.168 0.000 1.114 161 M CB -1.624 31.042 32.600 0.110 0.000 1.361 161 M HN 0.188 nan 8.290 nan 0.000 0.408 162 T N 1.660 116.268 114.554 0.091 0.000 2.674 162 T HA -0.070 4.432 4.350 0.254 0.000 0.265 162 T C 2.069 176.788 174.700 0.032 0.000 1.039 162 T CA 1.166 63.301 62.100 0.058 0.000 1.150 162 T CB -0.378 68.510 68.868 0.033 0.000 0.864 162 T HN 0.300 nan 8.240 nan 0.000 0.427 163 L N 0.785 122.020 121.223 0.019 0.000 2.127 163 L HA -0.107 4.385 4.340 0.254 0.000 0.211 163 L C 2.760 179.622 176.870 -0.014 0.000 1.089 163 L CA 1.139 55.977 54.840 -0.004 0.000 0.757 163 L CB -0.534 41.507 42.059 -0.030 0.000 0.899 163 L HN 0.235 nan 8.230 nan 0.000 0.434 164 A N -0.731 122.100 122.820 0.019 0.000 2.206 164 A HA 0.270 4.742 4.320 0.254 0.000 0.211 164 A C 1.780 179.249 177.584 -0.193 0.000 1.158 164 A CA 0.854 52.886 52.037 -0.008 0.000 0.761 164 A CB -0.317 18.788 19.000 0.174 0.000 0.801 164 A HN 0.537 nan 8.150 nan 0.000 0.473 165 G N -2.430 106.277 108.800 -0.154 0.000 2.159 165 G HA2 -0.222 3.890 3.960 0.254 0.000 0.227 165 G HA3 -0.222 3.890 3.960 0.254 0.000 0.227 165 G C 0.044 174.749 174.900 -0.326 0.000 0.986 165 G CA 0.093 45.044 45.100 -0.248 0.000 0.651 165 G HN 0.325 nan 8.290 nan 0.000 0.523 166 F N 0.657 120.608 119.950 0.002 0.000 2.364 166 F HA 0.632 5.313 4.527 0.255 0.000 0.316 166 F C 1.288 177.092 175.800 0.006 0.000 1.133 166 F CA -0.669 57.336 58.000 0.007 0.000 1.051 166 F CB 0.652 39.659 39.000 0.012 0.000 1.342 166 F HN -0.152 nan 8.300 nan 0.000 0.507 167 K N 1.684 122.239 120.400 0.258 0.000 2.319 167 K HA 0.122 4.594 4.320 0.254 0.000 0.265 167 K C -2.251 174.422 176.600 0.123 0.000 1.000 167 K CA -1.319 55.050 56.287 0.137 0.000 0.943 167 K CB 0.048 32.610 32.500 0.104 0.000 0.950 167 K HN 0.182 nan 8.250 nan 0.000 0.485 168 P HA 0.110 nan 4.420 nan 0.000 0.237 168 P C -1.526 175.797 177.300 0.039 0.000 1.788 168 P CA -0.007 63.126 63.100 0.055 0.000 1.061 168 P CB 0.173 31.895 31.700 0.037 0.000 1.967 169 A N 1.281 124.124 122.820 0.038 0.000 2.465 169 A HA 0.756 5.228 4.320 0.254 0.000 0.292 169 A C -0.429 177.153 177.584 -0.003 0.000 1.041 169 A CA -0.508 51.540 52.037 0.018 0.000 0.718 169 A CB 1.583 20.595 19.000 0.020 0.000 1.266 169 A HN 0.385 nan 8.150 nan 0.000 0.403 170 G N -0.158 108.641 108.800 -0.001 0.000 2.692 170 G HA2 0.638 4.750 3.960 0.254 0.000 0.291 170 G HA3 0.638 4.750 3.960 0.254 0.000 0.291 170 G C -1.629 173.285 174.900 0.024 0.000 1.423 170 G CA -0.519 44.577 45.100 -0.007 0.000 0.843 170 G HN 1.135 nan 8.290 nan 0.000 0.486 171 V N 0.614 120.565 119.914 0.061 0.000 2.513 171 V HA 0.743 5.015 4.120 0.254 0.000 0.299 171 V C -0.230 175.929 176.094 0.109 0.000 1.035 171 V CA -0.602 61.757 62.300 0.098 0.000 0.889 171 V CB 1.063 32.965 31.823 0.131 0.000 0.988 171 V HN 0.952 nan 8.190 nan 0.000 0.440 172 L N 3.195 124.467 121.223 0.080 0.000 2.350 172 L HA 1.042 5.534 4.340 0.254 0.000 0.260 172 L C -0.808 176.090 176.870 0.048 0.000 1.015 172 L CA -0.617 54.248 54.840 0.042 0.000 0.821 172 L CB 1.817 43.873 42.059 -0.005 0.000 1.370 172 L HN 0.730 nan 8.230 nan 0.000 0.416 173 C N 1.026 120.329 119.300 0.005 0.000 3.113 173 C HA 0.640 5.252 4.460 0.254 0.000 0.376 173 C C -1.048 173.892 174.990 -0.083 0.000 1.077 173 C CA -0.264 58.750 59.018 -0.007 0.000 1.253 173 C CB 1.601 29.373 27.740 0.052 0.000 1.637 173 C HN 1.008 nan 8.230 nan 0.000 0.535 174 E N 2.952 123.084 120.200 -0.113 0.000 2.316 174 E HA 0.404 4.906 4.350 0.254 0.000 0.275 174 E C -0.379 176.133 176.600 -0.147 0.000 1.029 174 E CA -0.192 56.111 56.400 -0.162 0.000 0.871 174 E CB 0.597 30.205 29.700 -0.153 0.000 1.022 174 E HN 0.545 nan 8.360 nan 0.000 0.418 175 L N 3.175 124.282 121.223 -0.193 0.000 2.360 175 L HA 0.227 4.720 4.340 0.254 0.000 0.276 175 L C -0.586 176.178 176.870 -0.176 0.000 1.121 175 L CA 0.706 55.392 54.840 -0.257 0.000 0.845 175 L CB 0.542 42.366 42.059 -0.390 0.000 1.143 175 L HN 0.476 nan 8.230 nan 0.000 0.452 176 T N 4.364 118.834 114.554 -0.139 0.000 2.863 176 T HA 0.452 4.954 4.350 0.254 0.000 0.285 176 T C -0.281 174.394 174.700 -0.042 0.000 1.009 176 T CA -0.767 61.288 62.100 -0.075 0.000 0.989 176 T CB 1.080 69.918 68.868 -0.049 0.000 1.004 176 T HN 0.523 nan 8.240 nan 0.000 0.455 177 N N 1.720 120.406 118.700 -0.022 0.000 2.445 177 N HA 0.145 5.037 4.740 0.254 0.000 0.264 177 N C 0.706 176.235 175.510 0.031 0.000 1.227 177 N CA -0.451 52.606 53.050 0.011 0.000 0.963 177 N CB 0.764 39.256 38.487 0.007 0.000 1.188 177 N HN 0.541 nan 8.380 nan 0.000 0.491 178 D N 0.072 120.506 120.400 0.057 0.000 2.221 178 D HA -0.172 4.620 4.640 0.254 0.000 0.204 178 D C 0.921 177.238 176.300 0.028 0.000 0.982 178 D CA 1.207 55.239 54.000 0.053 0.000 0.857 178 D CB -0.112 40.727 40.800 0.067 0.000 0.934 178 D HN 0.629 nan 8.370 nan 0.000 0.475 179 D N -1.104 119.310 120.400 0.022 0.000 2.349 179 D HA 0.073 4.866 4.640 0.254 0.000 0.224 179 D C 1.532 177.836 176.300 0.006 0.000 1.029 179 D CA 0.865 54.873 54.000 0.014 0.000 0.879 179 D CB -0.068 40.739 40.800 0.013 0.000 0.906 179 D HN 0.237 nan 8.370 nan 0.000 0.528 180 G N 0.022 108.824 108.800 0.003 0.000 2.194 180 G HA2 -0.263 3.849 3.960 0.254 0.000 0.236 180 G HA3 -0.263 3.849 3.960 0.254 0.000 0.236 180 G C 0.510 175.403 174.900 -0.011 0.000 0.987 180 G CA 0.404 45.501 45.100 -0.005 0.000 0.635 180 G HN 0.785 nan 8.290 nan 0.000 0.520 181 T N -0.195 114.354 114.554 -0.008 0.000 2.899 181 T HA 0.679 5.181 4.350 0.254 0.000 0.295 181 T C 0.759 175.446 174.700 -0.022 0.000 1.033 181 T CA -0.543 61.550 62.100 -0.012 0.000 1.084 181 T CB 1.300 70.164 68.868 -0.006 0.000 0.979 181 T HN 0.136 nan 8.240 nan 0.000 0.532 182 M N 2.010 121.594 119.600 -0.027 0.000 2.217 182 M HA 0.393 5.025 4.480 0.254 0.000 0.354 182 M C 0.768 177.044 176.300 -0.040 0.000 1.225 182 M CA -1.124 54.151 55.300 -0.042 0.000 1.137 182 M CB 0.030 32.604 32.600 -0.042 0.000 1.576 182 M HN 0.976 nan 8.290 nan 0.000 0.461 183 A N 4.969 127.753 122.820 -0.060 0.000 2.546 183 A HA 0.199 4.671 4.320 0.254 0.000 0.243 183 A C 0.508 178.073 177.584 -0.032 0.000 1.063 183 A CA 0.041 52.047 52.037 -0.053 0.000 0.757 183 A CB 0.009 18.953 19.000 -0.093 0.000 0.991 183 A HN 0.827 nan 8.150 nan 0.000 0.503 184 R N 1.641 122.133 120.500 -0.012 0.000 2.583 184 R HA 0.436 4.928 4.340 0.254 0.000 0.268 184 R C 1.664 177.968 176.300 0.006 0.000 1.101 184 R CA 0.066 56.166 56.100 -0.001 0.000 1.180 184 R CB 0.418 30.722 30.300 0.007 0.000 1.128 184 R HN 0.811 nan 8.270 nan 0.000 0.568 185 A N 2.154 124.981 122.820 0.013 0.000 1.873 185 A HA -0.126 4.346 4.320 0.254 0.000 0.218 185 A C -0.645 176.960 177.584 0.035 0.000 1.193 185 A CA 1.563 53.611 52.037 0.019 0.000 0.629 185 A CB -1.501 17.511 19.000 0.020 0.000 0.826 185 A HN 0.584 nan 8.150 nan 0.000 0.447 186 P HA -0.094 nan 4.420 nan 0.000 0.218 186 P C 1.032 178.371 177.300 0.065 0.000 1.149 186 P CA 1.327 64.462 63.100 0.057 0.000 0.817 186 P CB -0.076 31.651 31.700 0.046 0.000 0.785 187 E N -1.165 119.065 120.200 0.049 0.000 2.150 187 E HA -0.144 4.358 4.350 0.254 0.000 0.193 187 E C 1.843 178.493 176.600 0.083 0.000 0.985 187 E CA 0.970 57.404 56.400 0.057 0.000 0.814 187 E CB -0.587 29.128 29.700 0.025 0.000 0.752 187 E HN 0.238 nan 8.360 nan 0.000 0.466 188 C N 0.518 119.851 119.300 0.055 0.000 2.446 188 C HA -0.074 4.538 4.460 0.254 0.000 0.277 188 C C 2.563 177.629 174.990 0.127 0.000 1.275 188 C CA 0.211 59.266 59.018 0.063 0.000 1.727 188 C CB -0.682 27.061 27.740 0.004 0.000 2.010 188 C HN 0.406 nan 8.230 nan 0.000 0.486 189 I N 0.834 121.473 120.570 0.115 0.000 2.163 189 I HA -0.261 4.061 4.170 0.254 0.000 0.243 189 I C 2.692 178.946 176.117 0.229 0.000 1.085 189 I CA 1.914 63.332 61.300 0.196 0.000 1.347 189 I CB -0.625 37.513 38.000 0.231 0.000 1.044 189 I HN 0.479 nan 8.210 nan 0.000 0.408 190 E N 0.840 121.142 120.200 0.170 0.000 2.058 190 E HA -0.298 4.204 4.350 0.254 0.000 0.194 190 E C 2.231 178.921 176.600 0.151 0.000 0.997 190 E CA 1.671 58.151 56.400 0.133 0.000 0.801 190 E CB -0.191 29.571 29.700 0.104 0.000 0.746 190 E HN 0.396 nan 8.360 nan 0.000 0.450 191 F N 0.973 120.950 119.950 0.045 0.000 2.134 191 F HA -0.125 4.680 4.527 0.463 0.000 0.299 191 F C 2.107 177.985 175.800 0.131 0.000 1.097 191 F CA 1.585 59.631 58.000 0.077 0.000 1.264 191 F CB -0.523 38.517 39.000 0.067 0.000 1.001 191 F HN 0.112 nan 8.300 nan 0.000 0.479 192 A N 0.505 123.488 122.820 0.271 0.000 1.883 192 A HA -0.240 4.232 4.320 0.254 0.000 0.217 192 A C 2.113 179.777 177.584 0.133 0.000 1.186 192 A CA 2.000 54.142 52.037 0.176 0.000 0.624 192 A CB -1.011 18.066 19.000 0.128 0.000 0.822 192 A HN 0.497 nan 8.150 nan 0.000 0.444 193 N N -0.172 118.632 118.700 0.173 0.000 2.104 193 N HA -0.173 4.719 4.740 0.254 0.000 0.190 193 N C 1.683 177.157 175.510 -0.061 0.000 1.024 193 N CA 1.679 54.779 53.050 0.082 0.000 0.853 193 N CB -0.382 38.136 38.487 0.051 0.000 1.008 193 N HN 0.699 nan 8.380 nan 0.000 0.424 194 K N 0.150 120.448 120.400 -0.170 0.000 2.057 194 K HA -0.113 4.359 4.320 0.254 0.000 0.207 194 K C 0.757 177.020 176.600 -0.561 0.000 1.049 194 K CA 1.201 57.253 56.287 -0.392 0.000 0.931 194 K CB 0.024 32.205 32.500 -0.533 0.000 0.714 194 K HN 0.331 nan 8.250 nan 0.000 0.440 195 H N 0.249 119.164 119.070 -0.258 0.000 2.505 195 H HA 0.155 4.629 4.556 -0.136 0.000 0.289 195 H C -0.461 174.820 175.328 -0.079 0.000 1.052 195 H CA 0.218 56.138 56.048 -0.214 0.000 1.156 195 H CB -0.080 29.451 29.762 -0.386 0.000 1.507 195 H HN 0.348 nan 8.280 nan 0.000 0.548 196 N N 0.778 119.489 118.700 0.018 0.000 2.740 196 N HA -0.175 4.717 4.740 0.254 0.000 0.248 196 N C -0.605 174.958 175.510 0.088 0.000 1.062 196 N CA 0.250 53.334 53.050 0.057 0.000 0.704 196 N CB -0.925 37.592 38.487 0.050 0.000 0.968 196 N HN 0.319 nan 8.380 nan 0.000 0.547 197 M N 0.280 119.938 119.600 0.097 0.000 2.537 197 M HA 0.617 5.249 4.480 0.254 0.000 0.324 197 M C 0.678 177.038 176.300 0.099 0.000 1.187 197 M CA -0.641 54.701 55.300 0.069 0.000 0.993 197 M CB 1.490 34.115 32.600 0.041 0.000 1.666 197 M HN 0.179 nan 8.290 nan 0.000 0.461 198 A N 2.083 124.926 122.820 0.037 0.000 2.313 198 A HA 0.744 5.216 4.320 0.254 0.000 0.261 198 A C -1.002 176.454 177.584 -0.213 0.000 1.090 198 A CA -0.475 51.574 52.037 0.019 0.000 0.807 198 A CB 0.532 19.539 19.000 0.012 0.000 1.055 198 A HN 0.850 nan 8.150 nan 0.000 0.492 199 L N 1.198 122.142 121.223 -0.464 0.000 2.438 199 L HA 0.734 5.227 4.340 0.254 0.000 0.270 199 L C -1.101 175.537 176.870 -0.387 0.000 0.972 199 L CA -0.503 53.932 54.840 -0.674 0.000 0.831 199 L CB 1.859 42.981 42.059 -1.562 0.000 1.273 199 L HN 0.694 nan 8.230 nan 0.000 0.405 200 V N 2.810 122.581 119.914 -0.238 0.000 3.147 200 V HA 0.705 4.977 4.120 0.254 0.000 0.306 200 V C -0.554 175.477 176.094 -0.104 0.000 1.209 200 V CA 0.104 62.322 62.300 -0.137 0.000 1.023 200 V CB 2.920 34.673 31.823 -0.116 0.000 1.059 200 V HN 0.886 nan 8.190 nan 0.000 0.435 201 T N 1.964 116.479 114.554 -0.065 0.000 2.945 201 T HA 0.525 5.028 4.350 0.254 0.000 0.286 201 T C 1.217 175.876 174.700 -0.068 0.000 1.025 201 T CA -0.392 61.673 62.100 -0.059 0.000 1.039 201 T CB 1.380 70.229 68.868 -0.031 0.000 1.068 201 T HN 0.529 nan 8.240 nan 0.000 0.497 202 I N 0.545 121.051 120.570 -0.105 0.000 2.264 202 I HA -0.160 4.163 4.170 0.254 0.000 0.248 202 I C 2.834 178.919 176.117 -0.054 0.000 1.111 202 I CA 1.458 62.687 61.300 -0.119 0.000 1.382 202 I CB -0.365 37.514 38.000 -0.202 0.000 1.060 202 I HN 0.824 nan 8.210 nan 0.000 0.418 203 E N 0.781 120.963 120.200 -0.030 0.000 2.085 203 E HA -0.245 4.257 4.350 0.254 0.000 0.194 203 E C 1.723 178.357 176.600 0.056 0.000 0.994 203 E CA 1.415 57.822 56.400 0.011 0.000 0.801 203 E CB -0.036 29.673 29.700 0.015 0.000 0.743 203 E HN 0.468 nan 8.360 nan 0.000 0.453 204 D N 0.613 121.047 120.400 0.057 0.000 2.104 204 D HA -0.177 4.616 4.640 0.254 0.000 0.194 204 D C 1.973 178.349 176.300 0.127 0.000 0.994 204 D CA 0.683 54.757 54.000 0.123 0.000 0.830 204 D CB -0.282 40.566 40.800 0.080 0.000 0.959 204 D HN 0.107 nan 8.370 nan 0.000 0.452 205 L N 0.627 121.867 121.223 0.028 0.000 2.046 205 L HA -0.123 4.369 4.340 0.254 0.000 0.208 205 L C 2.259 179.162 176.870 0.055 0.000 1.077 205 L CA 1.221 56.056 54.840 -0.007 0.000 0.747 205 L CB -0.464 41.556 42.059 -0.066 0.000 0.896 205 L HN -0.129 nan 8.230 nan 0.000 0.432 206 V N 0.051 119.995 119.914 0.050 0.000 2.295 206 V HA -0.316 3.956 4.120 0.254 0.000 0.246 206 V C 2.797 178.958 176.094 0.112 0.000 1.049 206 V CA 1.745 64.080 62.300 0.059 0.000 1.024 206 V CB -1.335 30.510 31.823 0.038 0.000 0.648 206 V HN 0.608 nan 8.190 nan 0.000 0.447 207 A N -1.201 121.719 122.820 0.166 0.000 1.908 207 A HA -0.293 4.179 4.320 0.254 0.000 0.218 207 A C 2.156 179.920 177.584 0.300 0.000 1.181 207 A CA 2.217 54.414 52.037 0.267 0.000 0.627 207 A CB -0.818 18.405 19.000 0.373 0.000 0.818 207 A HN 0.669 nan 8.150 nan 0.000 0.445 208 Y N 0.395 120.698 120.300 0.005 0.000 2.145 208 Y HA -0.223 4.482 4.550 0.258 0.000 0.286 208 Y C 2.607 178.432 175.900 -0.124 0.000 1.145 208 Y CA 2.118 59.972 58.100 -0.411 0.000 1.148 208 Y CB -0.180 37.975 38.460 -0.508 0.000 0.981 208 Y HN 0.238 nan 8.280 nan 0.000 0.507 209 R N -0.112 120.468 120.500 0.134 0.000 2.073 209 R HA -0.220 4.272 4.340 0.254 0.000 0.234 209 R C 2.311 178.641 176.300 0.050 0.000 1.134 209 R CA 2.011 58.156 56.100 0.076 0.000 0.952 209 R CB -0.507 29.833 30.300 0.067 0.000 0.850 209 R HN 0.499 nan 8.270 nan 0.000 0.433 210 Q N 0.052 119.890 119.800 0.065 0.000 2.096 210 Q HA -0.155 4.337 4.340 0.254 0.000 0.204 210 Q C 2.205 178.225 176.000 0.034 0.000 0.982 210 Q CA 1.658 57.492 55.803 0.052 0.000 0.850 210 Q CB -0.173 28.607 28.738 0.070 0.000 0.901 210 Q HN 0.383 nan 8.270 nan 0.000 0.422 211 A N 0.680 123.527 122.820 0.046 0.000 1.851 211 A HA -0.151 4.321 4.320 0.254 0.000 0.216 211 A C 0.613 178.085 177.584 -0.187 0.000 1.195 211 A CA 1.347 53.361 52.037 -0.037 0.000 0.622 211 A CB -0.662 18.340 19.000 0.004 0.000 0.831 211 A HN 0.336 nan 8.150 nan 0.000 0.444 212 H N 0.000 118.927 119.070 -0.238 0.000 2.539 212 H HA 0.000 4.709 4.556 0.255 0.000 0.296 212 H CA 0.000 55.912 56.048 -0.227 0.000 1.023 212 H CB 0.000 29.524 29.762 -0.396 0.000 1.292 212 H HN 0.000 nan 8.280 nan 0.000 0.496