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 3cfy_1_A DATA FIRST_RESID 1 DATA SEQUENCE LRPRVLLVED STSLAILYKQ YVKDEPYDIF HVETGRDAIQ FIERSKPQLI DATA SEQUENCE ILDLKLPDMS GEDVLDWINQ NDIPTSVIIA TAHGSVDLAV NLIQKGAEDF DATA SEQUENCE LEKPINADRL KTSVALHLKR AKLEDLVEGH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.906 176.870 0.059 0.000 1.165 1 L CA 0.000 54.867 54.840 0.045 0.000 0.813 1 L CB 0.000 42.083 42.059 0.040 0.000 0.961 2 R N 2.556 123.100 120.500 0.073 0.000 2.254 2 R HA 0.442 4.750 4.340 -0.054 0.000 0.318 2 R C -2.407 173.967 176.300 0.123 0.000 1.031 2 R CA -1.452 54.705 56.100 0.095 0.000 0.905 2 R CB 1.107 31.463 30.300 0.092 0.000 1.050 2 R HN -0.128 nan 8.270 nan 0.000 0.456 3 P HA 0.051 nan 4.420 nan 0.000 0.269 3 P C -0.999 176.419 177.300 0.197 0.000 1.209 3 P CA 0.061 63.248 63.100 0.145 0.000 0.776 3 P CB 0.604 32.385 31.700 0.134 0.000 0.876 4 R N 1.312 121.930 120.500 0.196 0.000 2.445 4 R HA 0.553 4.861 4.340 -0.054 0.000 0.308 4 R C -1.108 175.321 176.300 0.215 0.000 0.961 4 R CA -0.906 55.380 56.100 0.310 0.000 0.862 4 R CB 1.549 32.089 30.300 0.400 0.000 1.144 4 R HN 0.232 nan 8.270 nan 0.000 0.447 5 V N 4.928 124.961 119.914 0.198 0.000 2.448 5 V HA 0.296 4.384 4.120 -0.054 0.000 0.295 5 V C -0.602 175.584 176.094 0.154 0.000 1.025 5 V CA -0.849 61.491 62.300 0.068 0.000 0.859 5 V CB 1.754 33.497 31.823 -0.133 0.000 0.988 5 V HN 0.498 nan 8.190 nan 0.000 0.431 6 L N 5.854 127.135 121.223 0.097 0.000 2.325 6 L HA 0.616 4.923 4.340 -0.054 0.000 0.279 6 L C -0.732 176.129 176.870 -0.015 0.000 1.054 6 L CA 0.027 54.855 54.840 -0.019 0.000 0.804 6 L CB 1.320 43.320 42.059 -0.098 0.000 1.200 6 L HN 0.610 nan 8.230 nan 0.000 0.436 7 L N 5.602 126.823 121.223 -0.003 0.000 2.343 7 L HA 0.534 4.842 4.340 -0.054 0.000 0.278 7 L C -1.229 175.701 176.870 0.100 0.000 0.996 7 L CA -0.710 54.173 54.840 0.073 0.000 0.831 7 L CB 1.802 43.947 42.059 0.143 0.000 1.232 7 L HN 0.392 nan 8.230 nan 0.000 0.413 8 V N 4.180 124.134 119.914 0.067 0.000 2.275 8 V HA 0.450 4.537 4.120 -0.054 0.000 0.272 8 V C -0.329 175.820 176.094 0.091 0.000 1.028 8 V CA -0.535 61.789 62.300 0.040 0.000 0.810 8 V CB 0.964 32.779 31.823 -0.013 0.000 1.043 8 V HN 0.611 nan 8.190 nan 0.000 0.453 9 E N 2.825 123.131 120.200 0.176 0.000 2.246 9 E HA 0.238 4.556 4.350 -0.054 0.000 0.266 9 E C 0.004 176.709 176.600 0.174 0.000 0.880 9 E CA -0.378 56.129 56.400 0.178 0.000 0.762 9 E CB 2.436 32.248 29.700 0.186 0.000 1.180 9 E HN 0.729 nan 8.360 nan 0.000 0.416 10 D N 1.138 121.587 120.400 0.082 0.000 2.117 10 D HA -0.139 4.469 4.640 -0.054 0.000 0.198 10 D C 0.905 177.240 176.300 0.058 0.000 0.982 10 D CA 0.535 54.566 54.000 0.052 0.000 0.828 10 D CB -0.107 40.706 40.800 0.021 0.000 0.967 10 D HN 0.156 nan 8.370 nan 0.000 0.464 11 S N 0.095 115.818 115.700 0.038 0.000 3.065 11 S HA 0.351 4.788 4.470 -0.054 0.000 0.311 11 S C 1.144 175.728 174.600 -0.027 0.000 1.204 11 S CA 0.257 58.455 58.200 -0.004 0.000 1.040 11 S CB -0.805 62.375 63.200 -0.034 0.000 1.436 11 S HN 0.450 nan 8.310 nan 0.000 0.532 12 T N 2.194 116.759 114.554 0.019 0.000 3.284 12 T HA 0.123 4.440 4.350 -0.054 0.000 0.252 12 T C 1.610 176.232 174.700 -0.130 0.000 1.144 12 T CA 0.843 62.938 62.100 -0.009 0.000 1.021 12 T CB -0.191 nan 68.868 nan 0.000 0.984 12 T HN 0.608 nan 8.240 nan 0.000 0.545 13 S N 0.337 115.956 115.700 -0.135 0.000 2.441 13 S HA 0.120 4.557 4.470 -0.054 0.000 0.224 13 S C 1.827 176.275 174.600 -0.252 0.000 1.043 13 S CA 0.104 58.208 58.200 -0.160 0.000 0.948 13 S CB -0.070 63.060 63.200 -0.116 0.000 0.810 13 S HN 0.418 nan 8.310 nan 0.000 0.504 14 L N 2.142 123.186 121.223 -0.300 0.000 2.291 14 L HA 0.242 4.549 4.340 -0.054 0.000 0.214 14 L C 2.221 178.667 176.870 -0.707 0.000 1.120 14 L CA 1.005 55.542 54.840 -0.505 0.000 0.799 14 L CB -0.853 40.935 42.059 -0.452 0.000 0.925 14 L HN 0.261 nan 8.230 nan 0.000 0.446 15 A N -0.234 122.293 122.820 -0.488 0.000 1.930 15 A HA -0.136 4.151 4.320 -0.054 0.000 0.217 15 A C 2.159 179.534 177.584 -0.349 0.000 1.175 15 A CA 1.885 53.646 52.037 -0.459 0.000 0.627 15 A CB -0.715 17.688 19.000 -0.995 0.000 0.815 15 A HN 0.484 nan 8.150 nan 0.000 0.443 16 I N -0.781 119.587 120.570 -0.336 0.000 2.439 16 I HA -0.157 3.980 4.170 -0.054 0.000 0.251 16 I C 2.315 178.278 176.117 -0.256 0.000 1.139 16 I CA 0.805 61.964 61.300 -0.235 0.000 1.438 16 I CB -0.310 37.579 38.000 -0.185 0.000 1.085 16 I HN 0.354 nan 8.210 nan 0.000 0.427 17 L N 0.404 121.408 121.223 -0.366 0.000 2.093 17 L HA -0.191 4.116 4.340 -0.054 0.000 0.208 17 L C 2.390 178.919 176.870 -0.568 0.000 1.085 17 L CA 1.898 56.430 54.840 -0.512 0.000 0.755 17 L CB -0.744 40.978 42.059 -0.563 0.000 0.904 17 L HN 0.197 nan 8.230 nan 0.000 0.435 18 Y N -0.516 119.603 120.300 -0.301 0.000 2.373 18 Y HA -0.173 4.362 4.550 -0.026 0.000 0.293 18 Y C 2.392 178.274 175.900 -0.031 0.000 1.129 18 Y CA 0.622 58.686 58.100 -0.060 0.000 1.226 18 Y CB -0.049 38.420 38.460 0.015 0.000 1.000 18 Y HN 0.191 nan 8.280 nan 0.000 0.549 19 K N -0.074 120.348 120.400 0.037 0.000 2.155 19 K HA -0.188 4.099 4.320 -0.054 0.000 0.203 19 K C 1.989 178.573 176.600 -0.028 0.000 1.052 19 K CA 0.989 57.277 56.287 0.002 0.000 0.948 19 K CB -0.045 32.424 32.500 -0.051 0.000 0.728 19 K HN 0.131 nan 8.250 nan 0.000 0.448 20 Q N 0.060 119.795 119.800 -0.108 0.000 2.123 20 Q HA -0.083 4.224 4.340 -0.054 0.000 0.199 20 Q C 1.416 177.411 176.000 -0.009 0.000 0.966 20 Q CA 1.506 57.241 55.803 -0.113 0.000 0.845 20 Q CB -0.103 28.508 28.738 -0.211 0.000 0.907 20 Q HN 0.427 nan 8.270 nan 0.000 0.439 21 Y N -0.949 119.376 120.300 0.042 0.000 2.181 21 Y HA -0.163 4.364 4.550 -0.039 0.000 0.288 21 Y C 1.777 177.689 175.900 0.020 0.000 1.146 21 Y CA 0.896 59.024 58.100 0.047 0.000 1.164 21 Y CB 0.246 38.762 38.460 0.094 0.000 0.982 21 Y HN 0.164 nan 8.280 nan 0.000 0.515 22 V N -2.868 117.158 119.914 0.186 0.000 3.249 22 V HA 0.186 4.274 4.120 -0.054 0.000 0.338 22 V C 1.408 177.462 176.094 -0.067 0.000 1.363 22 V CA -0.225 62.113 62.300 0.063 0.000 1.205 22 V CB 0.122 32.056 31.823 0.184 0.000 1.164 22 V HN 0.098 nan 8.190 nan 0.000 0.458 23 K N 1.333 121.714 120.400 -0.031 0.000 2.063 23 K HA -0.108 4.179 4.320 -0.054 0.000 0.208 23 K C 0.933 177.475 176.600 -0.097 0.000 1.048 23 K CA 1.739 57.988 56.287 -0.063 0.000 0.928 23 K CB -0.132 32.345 32.500 -0.038 0.000 0.713 23 K HN 0.591 nan 8.250 nan 0.000 0.442 24 D N 1.292 121.636 120.400 -0.092 0.000 2.615 24 D HA 0.053 4.661 4.640 -0.054 0.000 0.236 24 D C -0.227 175.982 176.300 -0.152 0.000 1.233 24 D CA 0.099 54.039 54.000 -0.100 0.000 0.829 24 D CB 0.571 41.337 40.800 -0.057 0.000 1.024 24 D HN 0.074 nan 8.370 nan 0.000 0.490 25 E N 1.302 121.336 120.200 -0.275 0.000 2.214 25 E HA 0.218 4.536 4.350 -0.054 0.000 0.274 25 E C -2.017 174.265 176.600 -0.531 0.000 0.977 25 E CA -1.756 54.373 56.400 -0.453 0.000 0.827 25 E CB 2.139 31.385 29.700 -0.757 0.000 1.130 25 E HN -0.052 nan 8.360 nan 0.000 0.394 26 P HA 0.087 nan 4.420 nan 0.000 0.226 26 P C -1.249 176.025 177.300 -0.044 0.000 1.758 26 P CA 0.167 63.173 63.100 -0.156 0.000 0.896 26 P CB -0.728 30.952 31.700 -0.034 0.000 1.784 27 Y N -2.951 117.351 120.300 0.003 0.000 2.597 27 Y HA 0.595 5.110 4.550 -0.058 0.000 0.340 27 Y C -0.633 175.247 175.900 -0.033 0.000 1.097 27 Y CA -1.679 56.425 58.100 0.007 0.000 1.037 27 Y CB 0.550 39.024 38.460 0.024 0.000 1.305 27 Y HN -0.294 nan 8.280 nan 0.000 0.463 28 D N 2.209 122.720 120.400 0.185 0.000 2.264 28 D HA 0.339 4.946 4.640 -0.054 0.000 0.250 28 D C -1.013 175.208 176.300 -0.132 0.000 1.113 28 D CA 0.057 54.018 54.000 -0.064 0.000 0.871 28 D CB 2.590 43.324 40.800 -0.110 0.000 1.167 28 D HN 0.696 nan 8.370 nan 0.000 0.447 29 I N 2.152 122.536 120.570 -0.310 0.000 2.378 29 I HA 0.380 4.518 4.170 -0.054 0.000 0.291 29 I C -1.407 174.427 176.117 -0.471 0.000 0.992 29 I CA -0.544 60.626 61.300 -0.216 0.000 1.154 29 I CB 0.477 38.489 38.000 0.021 0.000 1.315 29 I HN 0.083 nan 8.210 nan 0.000 0.448 30 F N 6.305 126.266 119.950 0.019 0.000 2.546 30 F HA 0.491 4.984 4.527 -0.057 0.000 0.320 30 F C -0.141 175.592 175.800 -0.111 0.000 1.076 30 F CA -0.618 57.341 58.000 -0.068 0.000 0.928 30 F CB 1.429 40.310 39.000 -0.198 0.000 1.189 30 F HN 0.392 nan 8.300 nan 0.000 0.465 31 H N 2.304 121.373 119.070 -0.001 0.000 2.529 31 H HA 0.745 5.269 4.556 -0.054 0.000 0.348 31 H C -1.670 173.605 175.328 -0.089 0.000 1.079 31 H CA -0.837 55.178 56.048 -0.055 0.000 1.198 31 H CB 1.972 31.724 29.762 -0.017 0.000 1.521 31 H HN 0.605 nan 8.280 nan 0.000 0.514 32 V N 1.814 121.401 119.914 -0.546 0.000 3.001 32 V HA 0.402 4.489 4.120 -0.054 0.000 0.314 32 V C -0.080 175.687 176.094 -0.545 0.000 1.099 32 V CA -0.747 61.238 62.300 -0.525 0.000 0.989 32 V CB 2.187 33.842 31.823 -0.280 0.000 1.040 32 V HN 0.814 nan 8.190 nan 0.000 0.434 33 E N 0.816 120.807 120.200 -0.348 0.000 2.372 33 E HA 0.188 4.505 4.350 -0.054 0.000 0.201 33 E C 0.811 177.358 176.600 -0.088 0.000 0.938 33 E CA 0.927 57.222 56.400 -0.175 0.000 0.944 33 E CB 0.575 30.203 29.700 -0.119 0.000 0.937 33 E HN 1.026 nan 8.360 nan 0.000 0.495 34 T N -3.376 111.119 114.554 -0.098 0.000 2.942 34 T HA 0.534 4.851 4.350 -0.054 0.000 0.289 34 T C 1.262 175.914 174.700 -0.081 0.000 1.044 34 T CA -0.417 61.640 62.100 -0.072 0.000 1.023 34 T CB 1.708 70.536 68.868 -0.067 0.000 1.123 34 T HN -0.015 nan 8.240 nan 0.000 0.512 35 G N 0.850 109.606 108.800 -0.073 0.000 2.408 35 G HA2 -0.182 3.745 3.960 -0.054 0.000 0.217 35 G HA3 -0.182 3.745 3.960 -0.054 0.000 0.217 35 G C 1.540 176.356 174.900 -0.140 0.000 1.150 35 G CA 0.814 45.860 45.100 -0.091 0.000 0.776 35 G HN 0.945 nan 8.290 nan 0.000 0.542 36 R N 0.135 120.554 120.500 -0.135 0.000 2.115 36 R HA 0.111 4.419 4.340 -0.054 0.000 0.226 36 R C 1.608 177.819 176.300 -0.149 0.000 1.100 36 R CA 1.540 57.537 56.100 -0.172 0.000 0.980 36 R CB -0.387 29.833 30.300 -0.133 0.000 0.875 36 R HN 0.085 nan 8.270 nan 0.000 0.445 37 D N 1.161 121.498 120.400 -0.106 0.000 2.183 37 D HA -0.008 4.599 4.640 -0.054 0.000 0.203 37 D C 1.901 178.172 176.300 -0.049 0.000 0.969 37 D CA 1.496 55.452 54.000 -0.073 0.000 0.842 37 D CB -0.120 40.633 40.800 -0.077 0.000 0.957 37 D HN 0.410 nan 8.370 nan 0.000 0.484 38 A N 1.060 123.830 122.820 -0.084 0.000 1.845 38 A HA -0.140 4.148 4.320 -0.054 0.000 0.215 38 A C 2.366 179.922 177.584 -0.046 0.000 1.195 38 A CA 0.845 52.846 52.037 -0.059 0.000 0.616 38 A CB -0.824 18.128 19.000 -0.078 0.000 0.832 38 A HN 0.157 nan 8.150 nan 0.000 0.443 39 I N -0.439 120.016 120.570 -0.191 0.000 2.194 39 I HA -0.364 3.773 4.170 -0.054 0.000 0.246 39 I C 2.828 178.823 176.117 -0.204 0.000 1.093 39 I CA 1.834 62.912 61.300 -0.371 0.000 1.355 39 I CB -0.350 37.160 38.000 -0.815 0.000 1.046 39 I HN 0.484 nan 8.210 nan 0.000 0.413 40 Q N -0.596 119.124 119.800 -0.135 0.000 2.167 40 Q HA -0.207 4.101 4.340 -0.054 0.000 0.202 40 Q C 2.116 178.116 176.000 -0.000 0.000 0.970 40 Q CA 1.423 57.191 55.803 -0.058 0.000 0.855 40 Q CB -0.085 28.621 28.738 -0.053 0.000 0.911 40 Q HN 0.460 nan 8.270 nan 0.000 0.438 41 F N 0.713 120.604 119.950 -0.099 0.000 2.206 41 F HA -0.133 4.366 4.527 -0.047 0.000 0.298 41 F C 1.757 177.520 175.800 -0.061 0.000 1.090 41 F CA 0.999 58.945 58.000 -0.091 0.000 1.323 41 F CB 0.106 39.051 39.000 -0.092 0.000 1.028 41 F HN -0.045 nan 8.300 nan 0.000 0.492 42 I N 0.015 120.675 120.570 0.150 0.000 2.202 42 I HA -0.243 3.894 4.170 -0.054 0.000 0.242 42 I C 2.232 178.378 176.117 0.048 0.000 1.091 42 I CA 1.235 62.603 61.300 0.113 0.000 1.368 42 I CB -0.515 37.572 38.000 0.145 0.000 1.058 42 I HN 0.073 nan 8.210 nan 0.000 0.410 43 E N 0.350 120.586 120.200 0.060 0.000 2.150 43 E HA -0.171 4.147 4.350 -0.054 0.000 0.193 43 E C 2.139 178.725 176.600 -0.023 0.000 0.985 43 E CA 0.736 57.178 56.400 0.071 0.000 0.814 43 E CB -0.074 29.706 29.700 0.133 0.000 0.752 43 E HN 0.399 nan 8.360 nan 0.000 0.466 44 R N 0.360 120.795 120.500 -0.108 0.000 2.039 44 R HA 0.080 4.387 4.340 -0.054 0.000 0.218 44 R C 2.258 178.404 176.300 -0.257 0.000 1.220 44 R CA 0.972 56.968 56.100 -0.173 0.000 0.993 44 R CB -0.235 29.944 30.300 -0.202 0.000 0.881 44 R HN -0.028 nan 8.270 nan 0.000 0.450 45 S N 1.140 116.551 115.700 -0.482 0.000 2.428 45 S HA 0.021 4.458 4.470 -0.054 0.000 0.230 45 S C -0.064 174.353 174.600 -0.305 0.000 1.014 45 S CA 0.424 58.282 58.200 -0.569 0.000 0.957 45 S CB -0.046 62.385 63.200 -1.281 0.000 0.784 45 S HN 0.323 nan 8.310 nan 0.000 0.499 46 K N 1.036 121.318 120.400 -0.197 0.000 4.387 46 K HA -0.127 4.160 4.320 -0.054 0.000 0.290 46 K C -2.884 173.727 176.600 0.019 0.000 0.936 46 K CA 0.148 56.408 56.287 -0.045 0.000 0.890 46 K CB -1.371 31.110 32.500 -0.032 0.000 1.617 46 K HN 0.356 nan 8.250 nan 0.000 0.437 47 P HA 0.015 nan 4.420 nan 0.000 0.274 47 P C 0.246 177.615 177.300 0.115 0.000 1.237 47 P CA -0.113 63.097 63.100 0.184 0.000 0.793 47 P CB 0.853 32.758 31.700 0.341 0.000 0.977 48 Q N -0.092 119.767 119.800 0.099 0.000 2.187 48 Q HA 0.187 4.494 4.340 -0.054 0.000 0.199 48 Q C 0.497 176.516 176.000 0.032 0.000 0.957 48 Q CA 1.106 56.941 55.803 0.054 0.000 0.857 48 Q CB -0.117 28.646 28.738 0.041 0.000 0.929 48 Q HN 0.389 nan 8.270 nan 0.000 0.453 49 L N -0.414 120.822 121.223 0.022 0.000 2.472 49 L HA 0.522 4.829 4.340 -0.054 0.000 0.260 49 L C -1.676 175.195 176.870 0.002 0.000 0.963 49 L CA -0.639 54.195 54.840 -0.009 0.000 0.829 49 L CB 1.794 43.812 42.059 -0.067 0.000 1.348 49 L HN -0.078 nan 8.230 nan 0.000 0.408 50 I N 4.798 125.365 120.570 -0.005 0.000 2.406 50 I HA 0.400 4.537 4.170 -0.054 0.000 0.290 50 I C -0.635 175.458 176.117 -0.040 0.000 0.999 50 I CA -0.453 60.843 61.300 -0.006 0.000 1.124 50 I CB 1.886 39.894 38.000 0.014 0.000 1.289 50 I HN 0.442 nan 8.210 nan 0.000 0.441 51 I N 7.157 127.700 120.570 -0.045 0.000 2.291 51 I HA 0.213 4.351 4.170 -0.054 0.000 0.290 51 I C -0.652 175.437 176.117 -0.046 0.000 1.050 51 I CA -0.449 60.808 61.300 -0.071 0.000 1.245 51 I CB 0.900 38.843 38.000 -0.095 0.000 1.405 51 I HN 0.299 nan 8.210 nan 0.000 0.478 52 L N 6.772 127.960 121.223 -0.059 0.000 2.287 52 L HA 0.477 4.784 4.340 -0.054 0.000 0.287 52 L C -0.420 176.419 176.870 -0.052 0.000 1.022 52 L CA -0.109 54.707 54.840 -0.039 0.000 0.814 52 L CB 1.239 43.280 42.059 -0.029 0.000 1.217 52 L HN 0.395 nan 8.230 nan 0.000 0.420 53 D N 3.093 123.483 120.400 -0.016 0.000 2.302 53 D HA 0.160 4.767 4.640 -0.054 0.000 0.248 53 D C 0.984 177.276 176.300 -0.014 0.000 1.094 53 D CA 0.095 54.087 54.000 -0.014 0.000 0.897 53 D CB 1.167 41.984 40.800 0.029 0.000 1.200 53 D HN 0.643 nan 8.370 nan 0.000 0.429 54 L N 2.131 123.343 121.223 -0.018 0.000 2.179 54 L HA 0.003 4.310 4.340 -0.054 0.000 0.208 54 L C 1.103 177.987 176.870 0.023 0.000 1.096 54 L CA 0.631 55.478 54.840 0.012 0.000 0.779 54 L CB -0.065 42.014 42.059 0.033 0.000 0.922 54 L HN 0.309 nan 8.230 nan 0.000 0.443 55 K N 1.126 121.539 120.400 0.022 0.000 2.264 55 K HA 0.449 4.737 4.320 -0.054 0.000 0.277 55 K C -1.190 175.418 176.600 0.013 0.000 1.067 55 K CA -0.082 56.218 56.287 0.021 0.000 0.900 55 K CB 0.446 32.959 32.500 0.023 0.000 1.124 55 K HN 0.012 nan 8.250 nan 0.000 0.469 56 L N 6.168 127.396 121.223 0.008 0.000 2.370 56 L HA 0.483 4.791 4.340 -0.054 0.000 0.266 56 L C -1.478 175.389 176.870 -0.005 0.000 1.002 56 L CA -2.151 52.688 54.840 -0.001 0.000 0.818 56 L CB 2.223 44.276 42.059 -0.009 0.000 1.325 56 L HN 0.592 nan 8.230 nan 0.000 0.418 57 P HA -0.101 nan 4.420 nan 0.000 0.226 57 P C 0.158 177.450 177.300 -0.013 0.000 1.153 57 P CA 1.009 64.103 63.100 -0.011 0.000 0.777 57 P CB 0.242 31.935 31.700 -0.013 0.000 0.794 58 D N -1.137 119.252 120.400 -0.019 0.000 2.422 58 D HA 0.072 4.679 4.640 -0.054 0.000 0.218 58 D C 1.261 177.551 176.300 -0.016 0.000 1.047 58 D CA 0.498 54.485 54.000 -0.021 0.000 0.885 58 D CB -0.081 40.699 40.800 -0.033 0.000 1.035 58 D HN 0.254 nan 8.370 nan 0.000 0.502 59 M N -2.211 117.381 119.600 -0.014 0.000 3.331 59 M HA 0.468 4.915 4.480 -0.054 0.000 0.281 59 M C -0.964 175.338 176.300 0.003 0.000 1.338 59 M CA -0.977 54.320 55.300 -0.005 0.000 0.827 59 M CB 1.961 34.553 32.600 -0.012 0.000 1.674 59 M HN -0.212 nan 8.290 nan 0.000 0.477 60 S N -0.445 115.264 115.700 0.015 0.000 2.632 60 S HA 0.568 5.005 4.470 -0.054 0.000 0.267 60 S C 1.027 175.640 174.600 0.022 0.000 1.276 60 S CA 0.301 58.516 58.200 0.024 0.000 0.998 60 S CB 1.137 64.359 63.200 0.036 0.000 0.953 60 S HN 0.847 nan 8.310 nan 0.000 0.547 61 G N 1.172 109.989 108.800 0.027 0.000 2.402 61 G HA2 -0.137 3.791 3.960 -0.054 0.000 0.216 61 G HA3 -0.137 3.791 3.960 -0.054 0.000 0.216 61 G C 1.149 176.073 174.900 0.040 0.000 1.162 61 G CA 0.818 45.932 45.100 0.024 0.000 0.777 61 G HN 0.862 nan 8.290 nan 0.000 0.539 62 E N 0.435 120.667 120.200 0.054 0.000 2.130 62 E HA -0.192 4.125 4.350 -0.054 0.000 0.196 62 E C 1.729 178.371 176.600 0.070 0.000 0.998 62 E CA 1.349 57.788 56.400 0.064 0.000 0.806 62 E CB -0.025 29.714 29.700 0.065 0.000 0.738 62 E HN 0.297 nan 8.360 nan 0.000 0.459 63 D N -0.402 120.037 120.400 0.065 0.000 2.178 63 D HA -0.122 4.485 4.640 -0.054 0.000 0.202 63 D C 1.944 178.311 176.300 0.111 0.000 0.974 63 D CA 0.784 54.834 54.000 0.084 0.000 0.841 63 D CB 0.044 40.880 40.800 0.061 0.000 0.953 63 D HN 0.140 nan 8.370 nan 0.000 0.478 64 V N 1.153 121.110 119.914 0.071 0.000 2.379 64 V HA -0.148 3.939 4.120 -0.054 0.000 0.245 64 V C 2.599 178.774 176.094 0.136 0.000 1.044 64 V CA 0.818 63.162 62.300 0.073 0.000 1.036 64 V CB -0.340 31.491 31.823 0.014 0.000 0.664 64 V HN 0.210 nan 8.190 nan 0.000 0.453 65 L N 0.048 121.332 121.223 0.101 0.000 2.042 65 L HA -0.224 4.083 4.340 -0.054 0.000 0.210 65 L C 2.339 179.278 176.870 0.115 0.000 1.076 65 L CA 1.964 56.862 54.840 0.096 0.000 0.749 65 L CB -0.485 41.616 42.059 0.070 0.000 0.893 65 L HN 0.371 nan 8.230 nan 0.000 0.432 66 D N -0.850 119.624 120.400 0.123 0.000 2.182 66 D HA -0.271 4.336 4.640 -0.054 0.000 0.201 66 D C 1.713 178.102 176.300 0.149 0.000 0.986 66 D CA 0.965 55.034 54.000 0.115 0.000 0.847 66 D CB -0.243 40.623 40.800 0.109 0.000 0.942 66 D HN 0.526 nan 8.370 nan 0.000 0.467 67 W N 0.944 122.251 121.300 0.011 0.000 2.436 67 W HA -0.041 4.589 4.660 -0.050 0.000 0.284 67 W C 1.724 178.249 176.519 0.010 0.000 1.225 67 W CA 0.507 57.859 57.345 0.010 0.000 1.271 67 W CB -0.192 29.276 29.460 0.012 0.000 1.114 67 W HN -0.036 nan 8.180 nan 0.000 0.559 68 I N 1.313 122.023 120.570 0.233 0.000 2.286 68 I HA -0.333 3.804 4.170 -0.054 0.000 0.245 68 I C 2.021 178.157 176.117 0.032 0.000 1.104 68 I CA 1.230 62.610 61.300 0.134 0.000 1.397 68 I CB -0.640 37.437 38.000 0.128 0.000 1.072 68 I HN -0.136 nan 8.210 nan 0.000 0.417 69 N N 0.295 119.009 118.700 0.025 0.000 2.244 69 N HA -0.153 4.555 4.740 -0.054 0.000 0.183 69 N C 1.833 177.311 175.510 -0.053 0.000 1.016 69 N CA 0.938 53.984 53.050 -0.007 0.000 0.866 69 N CB -0.241 38.251 38.487 0.007 0.000 0.980 69 N HN 0.377 nan 8.380 nan 0.000 0.430 70 Q N 0.643 120.383 119.800 -0.100 0.000 2.096 70 Q HA 0.105 4.413 4.340 -0.054 0.000 0.197 70 Q C 0.792 176.662 176.000 -0.216 0.000 0.964 70 Q CA 0.797 56.498 55.803 -0.170 0.000 0.838 70 Q CB -0.136 28.458 28.738 -0.239 0.000 0.906 70 Q HN 0.408 nan 8.270 nan 0.000 0.444 71 N N 1.274 119.807 118.700 -0.279 0.000 2.268 71 N HA -0.032 4.675 4.740 -0.054 0.000 0.204 71 N C -0.666 174.777 175.510 -0.113 0.000 1.124 71 N CA 0.109 53.013 53.050 -0.243 0.000 0.838 71 N CB 0.399 38.670 38.487 -0.361 0.000 0.994 71 N HN 0.067 nan 8.380 nan 0.000 0.489 72 D N 1.298 121.652 120.400 -0.077 0.000 2.735 72 D HA -0.164 4.443 4.640 -0.054 0.000 0.235 72 D C -0.318 175.976 176.300 -0.011 0.000 1.175 72 D CA 0.616 54.595 54.000 -0.035 0.000 0.683 72 D CB -0.787 39.992 40.800 -0.035 0.000 1.008 72 D HN 0.280 nan 8.370 nan 0.000 0.416 73 I N 0.339 120.916 120.570 0.012 0.000 2.371 73 I HA 0.210 4.347 4.170 -0.054 0.000 0.290 73 I C -1.724 174.412 176.117 0.033 0.000 1.028 73 I CA -1.907 59.415 61.300 0.036 0.000 1.345 73 I CB 0.417 38.465 38.000 0.080 0.000 1.407 73 I HN -0.142 nan 8.210 nan 0.000 0.501 74 P HA 0.233 nan 4.420 nan 0.000 0.252 74 P C -0.806 176.514 177.300 0.034 0.000 1.727 74 P CA 0.047 63.162 63.100 0.025 0.000 1.134 74 P CB 0.015 31.726 31.700 0.018 0.000 1.876 75 T N 0.541 115.119 114.554 0.040 0.000 3.011 75 T HA 0.270 4.587 4.350 -0.054 0.000 0.303 75 T C -0.068 174.650 174.700 0.031 0.000 0.997 75 T CA -0.471 61.655 62.100 0.044 0.000 1.007 75 T CB 0.939 69.845 68.868 0.064 0.000 1.017 75 T HN -0.070 nan 8.240 nan 0.000 0.443 76 S N 2.245 117.957 115.700 0.020 0.000 2.533 76 S HA 0.360 4.797 4.470 -0.054 0.000 0.282 76 S C 0.254 174.841 174.600 -0.021 0.000 1.304 76 S CA -0.608 57.592 58.200 -0.001 0.000 1.063 76 S CB 0.403 63.608 63.200 0.007 0.000 0.881 76 S HN 0.518 nan 8.310 nan 0.000 0.493 77 V N 5.359 125.249 119.914 -0.040 0.000 2.384 77 V HA 0.451 4.538 4.120 -0.054 0.000 0.287 77 V C 0.077 176.112 176.094 -0.098 0.000 1.020 77 V CA -0.743 61.530 62.300 -0.045 0.000 0.850 77 V CB 0.930 32.746 31.823 -0.010 0.000 0.987 77 V HN 0.818 nan 8.190 nan 0.000 0.436 78 I N 2.910 123.411 120.570 -0.115 0.000 2.412 78 I HA 0.703 4.840 4.170 -0.054 0.000 0.296 78 I C -0.704 175.336 176.117 -0.128 0.000 0.987 78 I CA -0.529 60.685 61.300 -0.143 0.000 1.180 78 I CB 1.539 39.436 38.000 -0.171 0.000 1.340 78 I HN 0.364 nan 8.210 nan 0.000 0.455 79 I N 5.898 126.376 120.570 -0.152 0.000 2.440 79 I HA 0.612 4.749 4.170 -0.054 0.000 0.294 79 I C 0.277 176.169 176.117 -0.376 0.000 0.995 79 I CA 0.026 61.173 61.300 -0.255 0.000 1.306 79 I CB 1.757 39.581 38.000 -0.294 0.000 1.407 79 I HN 0.810 nan 8.210 nan 0.000 0.501 80 A N 4.347 126.981 122.820 -0.310 0.000 2.375 80 A HA 0.767 5.054 4.320 -0.054 0.000 0.291 80 A C -0.422 177.034 177.584 -0.213 0.000 1.160 80 A CA -0.409 51.465 52.037 -0.272 0.000 0.747 80 A CB 1.294 20.181 19.000 -0.189 0.000 1.170 80 A HN 0.598 nan 8.150 nan 0.000 0.458 81 T N 0.615 115.015 114.554 -0.258 0.000 2.868 81 T HA 0.728 5.045 4.350 -0.054 0.000 0.306 81 T C -0.517 174.165 174.700 -0.030 0.000 1.224 81 T CA 0.341 62.364 62.100 -0.128 0.000 1.012 81 T CB 1.486 70.266 68.868 -0.146 0.000 1.221 81 T HN 1.691 nan 8.240 nan 0.000 0.499 82 A N 1.560 124.405 122.820 0.040 0.000 2.282 82 A HA 0.698 4.985 4.320 -0.054 0.000 0.319 82 A C 0.014 177.700 177.584 0.171 0.000 1.121 82 A CA -0.080 52.014 52.037 0.094 0.000 0.836 82 A CB -0.222 18.832 19.000 0.089 0.000 1.146 82 A HN 1.400 nan 8.150 nan 0.000 0.494 83 H N -1.127 117.981 119.070 0.064 0.000 2.672 83 H HA -0.141 4.382 4.556 -0.055 0.000 0.325 83 H C 0.413 175.808 175.328 0.112 0.000 1.158 83 H CA 1.043 57.134 56.048 0.072 0.000 1.134 83 H CB -0.990 28.803 29.762 0.052 0.000 1.553 83 H HN 1.128 nan 8.280 nan 0.000 0.419 84 G N 1.011 109.880 108.800 0.115 0.000 2.415 84 G HA2 0.553 4.480 3.960 -0.054 0.000 0.327 84 G HA3 0.553 4.480 3.960 -0.054 0.000 0.327 84 G C -0.330 174.602 174.900 0.053 0.000 1.182 84 G CA -0.108 45.131 45.100 0.231 0.000 0.924 84 G HN 0.567 nan 8.290 nan 0.000 0.470 85 S N 0.840 116.518 115.700 -0.036 0.000 2.767 85 S HA 0.464 4.901 4.470 -0.054 0.000 0.300 85 S C 1.297 175.788 174.600 -0.181 0.000 1.123 85 S CA -0.567 57.570 58.200 -0.105 0.000 0.992 85 S CB 1.465 64.609 63.200 -0.094 0.000 1.138 85 S HN 0.301 nan 8.310 nan 0.000 0.550 86 V N 1.238 121.063 119.914 -0.148 0.000 2.295 86 V HA -0.165 3.922 4.120 -0.054 0.000 0.246 86 V C 2.268 178.255 176.094 -0.179 0.000 1.049 86 V CA 2.258 64.458 62.300 -0.166 0.000 1.024 86 V CB -0.920 30.841 31.823 -0.103 0.000 0.648 86 V HN 0.857 nan 8.190 nan 0.000 0.447 87 D N -0.236 120.089 120.400 -0.125 0.000 2.123 87 D HA -0.134 4.474 4.640 -0.054 0.000 0.196 87 D C 2.138 178.368 176.300 -0.117 0.000 0.992 87 D CA 1.060 55.000 54.000 -0.099 0.000 0.833 87 D CB -0.092 40.673 40.800 -0.059 0.000 0.954 87 D HN 0.206 nan 8.370 nan 0.000 0.455 88 L N 0.735 121.878 121.223 -0.134 0.000 2.093 88 L HA -0.075 4.232 4.340 -0.054 0.000 0.208 88 L C 2.454 179.167 176.870 -0.261 0.000 1.085 88 L CA 0.946 55.718 54.840 -0.114 0.000 0.755 88 L CB -1.100 40.950 42.059 -0.016 0.000 0.904 88 L HN -0.078 nan 8.230 nan 0.000 0.435 89 A N -0.487 121.965 122.820 -0.613 0.000 1.858 89 A HA -0.162 4.125 4.320 -0.054 0.000 0.216 89 A C 2.397 179.755 177.584 -0.378 0.000 1.190 89 A CA 1.835 53.288 52.037 -0.973 0.000 0.617 89 A CB -0.827 17.475 19.000 -1.163 0.000 0.827 89 A HN 0.201 nan 8.150 nan 0.000 0.443 90 V N 1.218 120.980 119.914 -0.254 0.000 2.252 90 V HA -0.305 3.782 4.120 -0.054 0.000 0.249 90 V C 2.295 178.340 176.094 -0.082 0.000 1.056 90 V CA 2.313 64.533 62.300 -0.133 0.000 1.022 90 V CB -0.975 30.787 31.823 -0.103 0.000 0.641 90 V HN 0.579 nan 8.190 nan 0.000 0.445 91 N N -0.283 118.372 118.700 -0.074 0.000 2.244 91 N HA -0.091 4.616 4.740 -0.054 0.000 0.183 91 N C 1.543 177.050 175.510 -0.005 0.000 1.016 91 N CA 0.991 54.023 53.050 -0.031 0.000 0.866 91 N CB -0.306 38.168 38.487 -0.021 0.000 0.980 91 N HN 0.275 nan 8.380 nan 0.000 0.430 92 L N 1.064 122.289 121.223 0.003 0.000 2.072 92 L HA 0.051 4.359 4.340 -0.054 0.000 0.205 92 L C 2.043 178.942 176.870 0.048 0.000 1.079 92 L CA 0.802 55.678 54.840 0.059 0.000 0.752 92 L CB -0.646 41.509 42.059 0.160 0.000 0.906 92 L HN 0.077 nan 8.230 nan 0.000 0.436 93 I N -0.752 119.831 120.570 0.022 0.000 2.286 93 I HA -0.281 3.856 4.170 -0.054 0.000 0.248 93 I C 2.420 178.542 176.117 0.008 0.000 1.115 93 I CA 1.143 62.452 61.300 0.016 0.000 1.392 93 I CB -1.063 36.936 38.000 -0.002 0.000 1.065 93 I HN 0.438 nan 8.210 nan 0.000 0.418 94 Q N 0.572 120.371 119.800 -0.001 0.000 2.124 94 Q HA -0.185 4.122 4.340 -0.054 0.000 0.202 94 Q C 1.903 177.908 176.000 0.008 0.000 0.977 94 Q CA 1.206 57.009 55.803 0.000 0.000 0.850 94 Q CB -0.073 28.661 28.738 -0.006 0.000 0.901 94 Q HN 0.455 nan 8.270 nan 0.000 0.429 95 K N -1.015 119.394 120.400 0.015 0.000 2.555 95 K HA -0.014 4.273 4.320 -0.054 0.000 0.193 95 K C 0.754 177.368 176.600 0.023 0.000 1.032 95 K CA 0.592 56.892 56.287 0.022 0.000 1.004 95 K CB 0.420 32.939 32.500 0.031 0.000 0.804 95 K HN 0.387 nan 8.250 nan 0.000 0.496 96 G N 0.286 109.097 108.800 0.019 0.000 2.192 96 G HA2 -0.201 3.727 3.960 -0.054 0.000 0.193 96 G HA3 -0.201 3.727 3.960 -0.054 0.000 0.193 96 G C 0.130 175.036 174.900 0.011 0.000 0.999 96 G CA -0.167 44.943 45.100 0.016 0.000 0.659 96 G HN 0.392 nan 8.290 nan 0.000 0.503 97 A N 0.076 122.906 122.820 0.017 0.000 2.445 97 A HA 0.645 4.932 4.320 -0.054 0.000 0.242 97 A C 0.929 178.494 177.584 -0.031 0.000 1.075 97 A CA 1.236 53.276 52.037 0.004 0.000 0.777 97 A CB 0.407 19.436 19.000 0.049 0.000 1.013 97 A HN 0.429 nan 8.150 nan 0.000 0.493 98 E N -0.496 119.637 120.200 -0.111 0.000 2.431 98 E HA 0.078 4.395 4.350 -0.054 0.000 0.200 98 E C -0.552 175.850 176.600 -0.330 0.000 0.995 98 E CA 0.167 56.439 56.400 -0.213 0.000 0.915 98 E CB 0.397 29.919 29.700 -0.298 0.000 0.930 98 E HN 0.769 nan 8.360 nan 0.000 0.496 99 D N -1.618 118.646 120.400 -0.228 0.000 2.653 99 D HA 0.158 4.766 4.640 -0.054 0.000 0.258 99 D C -1.921 174.411 176.300 0.053 0.000 1.252 99 D CA -0.632 53.316 54.000 -0.087 0.000 0.777 99 D CB 1.144 41.859 40.800 -0.142 0.000 1.339 99 D HN -0.079 nan 8.370 nan 0.000 0.422 100 F N 2.531 122.448 119.950 -0.056 0.000 2.771 100 F HA 0.431 4.928 4.527 -0.050 0.000 0.365 100 F C -1.180 174.604 175.800 -0.026 0.000 1.169 100 F CA -0.581 57.396 58.000 -0.037 0.000 1.093 100 F CB 0.541 39.525 39.000 -0.026 0.000 1.363 100 F HN 0.158 nan 8.300 nan 0.000 0.496 101 L N 3.879 125.018 121.223 -0.140 0.000 2.350 101 L HA 0.445 4.753 4.340 -0.054 0.000 0.275 101 L C -0.171 176.618 176.870 -0.136 0.000 1.099 101 L CA -0.557 54.232 54.840 -0.084 0.000 0.808 101 L CB 1.509 43.499 42.059 -0.115 0.000 1.149 101 L HN 0.535 nan 8.230 nan 0.000 0.442 102 E N 2.338 122.534 120.200 -0.006 0.000 2.151 102 E HA 0.235 4.553 4.350 -0.054 0.000 0.275 102 E C -0.973 175.639 176.600 0.021 0.000 0.936 102 E CA -0.725 55.689 56.400 0.024 0.000 0.777 102 E CB 1.219 30.984 29.700 0.109 0.000 1.108 102 E HN 0.355 nan 8.360 nan 0.000 0.401 103 K N 4.623 125.037 120.400 0.024 0.000 2.401 103 K HA 0.173 4.460 4.320 -0.054 0.000 0.278 103 K C -2.007 174.630 176.600 0.062 0.000 1.018 103 K CA -1.312 55.011 56.287 0.060 0.000 0.981 103 K CB 0.270 32.813 32.500 0.071 0.000 0.933 103 K HN 0.411 nan 8.250 nan 0.000 0.477 104 P HA 0.248 nan 4.420 nan 0.000 0.279 104 P C -0.642 176.705 177.300 0.079 0.000 1.239 104 P CA -0.246 62.909 63.100 0.091 0.000 0.789 104 P CB 0.687 32.435 31.700 0.081 0.000 0.933 105 I N 2.053 122.691 120.570 0.113 0.000 2.392 105 I HA 0.239 4.376 4.170 -0.054 0.000 0.295 105 I C 0.560 176.673 176.117 -0.007 0.000 0.985 105 I CA -0.951 60.371 61.300 0.037 0.000 1.221 105 I CB 0.922 38.915 38.000 -0.013 0.000 1.366 105 I HN 0.223 nan 8.210 nan 0.000 0.467 106 N N 3.313 121.963 118.700 -0.083 0.000 2.371 106 N HA 0.202 4.909 4.740 -0.054 0.000 0.243 106 N C 0.990 176.254 175.510 -0.409 0.000 1.287 106 N CA -0.004 52.948 53.050 -0.164 0.000 0.911 106 N CB 0.600 39.022 38.487 -0.108 0.000 1.142 106 N HN 0.751 nan 8.380 nan 0.000 0.451 107 A N 0.369 122.856 122.820 -0.556 0.000 1.883 107 A HA -0.176 4.112 4.320 -0.054 0.000 0.217 107 A C 1.315 178.663 177.584 -0.393 0.000 1.186 107 A CA 1.524 53.065 52.037 -0.826 0.000 0.624 107 A CB -0.324 18.425 19.000 -0.418 0.000 0.822 107 A HN 0.709 nan 8.150 nan 0.000 0.444 108 D N -1.789 118.481 120.400 -0.216 0.000 2.339 108 D HA 0.044 4.652 4.640 -0.054 0.000 0.217 108 D C 1.777 178.020 176.300 -0.095 0.000 1.050 108 D CA -0.024 53.906 54.000 -0.117 0.000 0.856 108 D CB 0.083 40.840 40.800 -0.072 0.000 0.922 108 D HN 0.152 nan 8.370 nan 0.000 0.518 109 R N 0.571 120.999 120.500 -0.119 0.000 2.062 109 R HA -0.013 4.295 4.340 -0.054 0.000 0.226 109 R C 2.157 178.410 176.300 -0.079 0.000 1.125 109 R CA 0.296 56.348 56.100 -0.080 0.000 0.966 109 R CB -0.816 29.439 30.300 -0.074 0.000 0.861 109 R HN 0.214 nan 8.270 nan 0.000 0.433 110 L N 1.526 122.671 121.223 -0.130 0.000 2.027 110 L HA -0.088 4.219 4.340 -0.054 0.000 0.206 110 L C 2.280 179.121 176.870 -0.048 0.000 1.074 110 L CA 1.903 56.672 54.840 -0.120 0.000 0.745 110 L CB -0.448 41.496 42.059 -0.192 0.000 0.898 110 L HN -0.016 nan 8.230 nan 0.000 0.433 111 K N -1.326 119.048 120.400 -0.044 0.000 2.063 111 K HA -0.173 4.115 4.320 -0.054 0.000 0.208 111 K C 1.885 178.505 176.600 0.033 0.000 1.048 111 K CA 2.075 58.378 56.287 0.026 0.000 0.928 111 K CB -0.227 32.275 32.500 0.003 0.000 0.713 111 K HN 0.423 nan 8.250 nan 0.000 0.442 112 T N -0.462 114.090 114.554 -0.003 0.000 2.701 112 T HA -0.140 4.177 4.350 -0.054 0.000 0.263 112 T C 1.924 176.620 174.700 -0.007 0.000 1.040 112 T CA 1.582 63.677 62.100 -0.008 0.000 1.147 112 T CB -0.388 68.468 68.868 -0.021 0.000 0.865 112 T HN 0.266 nan 8.240 nan 0.000 0.426 113 S N 0.359 116.068 115.700 0.017 0.000 2.370 113 S HA -0.117 4.320 4.470 -0.054 0.000 0.226 113 S C 2.172 176.866 174.600 0.157 0.000 1.033 113 S CA 1.192 59.449 58.200 0.094 0.000 1.011 113 S CB -0.548 62.726 63.200 0.124 0.000 0.852 113 S HN 0.277 nan 8.310 nan 0.000 0.457 114 V N 2.002 121.957 119.914 0.069 0.000 2.295 114 V HA -0.144 3.944 4.120 -0.054 0.000 0.246 114 V C 2.845 178.938 176.094 -0.001 0.000 1.049 114 V CA 1.848 64.154 62.300 0.011 0.000 1.024 114 V CB -1.334 30.455 31.823 -0.058 0.000 0.648 114 V HN 0.614 nan 8.190 nan 0.000 0.447 115 A N -0.350 122.494 122.820 0.040 0.000 1.930 115 A HA -0.172 4.116 4.320 -0.054 0.000 0.217 115 A C 2.148 179.722 177.584 -0.017 0.000 1.175 115 A CA 1.997 54.064 52.037 0.051 0.000 0.627 115 A CB -0.529 18.519 19.000 0.080 0.000 0.815 115 A HN 0.456 nan 8.150 nan 0.000 0.443 116 L N -0.583 120.584 121.223 -0.092 0.000 2.027 116 L HA -0.139 4.169 4.340 -0.054 0.000 0.206 116 L C 2.180 178.900 176.870 -0.250 0.000 1.074 116 L CA 2.508 57.217 54.840 -0.219 0.000 0.745 116 L CB -0.826 41.007 42.059 -0.377 0.000 0.898 116 L HN 0.549 nan 8.230 nan 0.000 0.433 117 H N -1.921 117.140 119.070 -0.015 0.000 2.502 117 H HA -0.019 4.504 4.556 -0.055 0.000 0.283 117 H C 1.859 177.174 175.328 -0.022 0.000 1.015 117 H CA 0.921 56.959 56.048 -0.017 0.000 1.298 117 H CB 0.110 29.858 29.762 -0.022 0.000 1.411 117 H HN 0.222 nan 8.280 nan 0.000 0.556 118 L N 1.046 122.299 121.223 0.050 0.000 2.056 118 L HA -0.112 4.195 4.340 -0.054 0.000 0.207 118 L C 1.931 178.813 176.870 0.020 0.000 1.078 118 L CA 1.662 56.510 54.840 0.014 0.000 0.749 118 L CB -0.275 41.769 42.059 -0.026 0.000 0.901 118 L HN 0.076 nan 8.230 nan 0.000 0.433 119 K N -1.031 119.373 120.400 0.007 0.000 2.002 119 K HA -0.204 4.084 4.320 -0.054 0.000 0.209 119 K C 2.239 178.843 176.600 0.007 0.000 1.048 119 K CA 1.616 57.906 56.287 0.005 0.000 0.930 119 K CB -0.134 32.358 32.500 -0.014 0.000 0.714 119 K HN 0.122 nan 8.250 nan 0.000 0.438 120 R N 0.380 120.882 120.500 0.003 0.000 2.091 120 R HA -0.138 4.170 4.340 -0.054 0.000 0.238 120 R C 2.214 178.531 176.300 0.029 0.000 1.136 120 R CA 1.694 57.805 56.100 0.017 0.000 0.959 120 R CB -0.482 29.836 30.300 0.030 0.000 0.856 120 R HN 0.262 nan 8.270 nan 0.000 0.437 121 A N 0.485 123.328 122.820 0.038 0.000 1.930 121 A HA -0.174 4.113 4.320 -0.054 0.000 0.217 121 A C 2.007 179.608 177.584 0.028 0.000 1.175 121 A CA 1.604 53.663 52.037 0.035 0.000 0.627 121 A CB -0.311 18.713 19.000 0.040 0.000 0.815 121 A HN 0.138 nan 8.150 nan 0.000 0.443 122 K N -0.016 120.400 120.400 0.027 0.000 2.057 122 K HA 0.050 4.337 4.320 -0.054 0.000 0.206 122 K C 1.781 178.395 176.600 0.022 0.000 1.050 122 K CA 1.272 57.574 56.287 0.026 0.000 0.935 122 K CB -0.558 31.959 32.500 0.029 0.000 0.715 122 K HN 0.406 nan 8.250 nan 0.000 0.439 123 L N 0.639 121.874 121.223 0.020 0.000 2.083 123 L HA -0.153 4.155 4.340 -0.054 0.000 0.209 123 L C 1.904 178.785 176.870 0.018 0.000 1.083 123 L CA 1.517 56.367 54.840 0.018 0.000 0.752 123 L CB -0.163 41.904 42.059 0.014 0.000 0.899 123 L HN 0.347 nan 8.230 nan 0.000 0.433 124 E N -0.799 119.413 120.200 0.019 0.000 2.285 124 E HA -0.215 4.102 4.350 -0.054 0.000 0.194 124 E C 1.331 177.941 176.600 0.018 0.000 0.997 124 E CA 1.018 57.429 56.400 0.019 0.000 0.845 124 E CB 0.142 29.854 29.700 0.020 0.000 0.782 124 E HN 0.540 nan 8.360 nan 0.000 0.491 125 D N 0.931 121.341 120.400 0.018 0.000 2.120 125 D HA -0.122 4.485 4.640 -0.054 0.000 0.202 125 D C 1.797 178.105 176.300 0.015 0.000 0.972 125 D CA 0.727 54.736 54.000 0.015 0.000 0.837 125 D CB 0.100 40.909 40.800 0.015 0.000 0.989 125 D HN 0.106 nan 8.370 nan 0.000 0.469 126 L N -0.194 121.040 121.223 0.019 0.000 2.622 126 L HA 0.131 4.439 4.340 -0.054 0.000 0.233 126 L C 1.889 178.775 176.870 0.028 0.000 1.156 126 L CA 0.495 55.348 54.840 0.022 0.000 0.866 126 L CB -1.195 40.877 42.059 0.023 0.000 0.980 126 L HN 0.124 nan 8.230 nan 0.000 0.448 127 V N -3.454 116.476 119.914 0.026 0.000 2.992 127 V HA 0.162 4.250 4.120 -0.054 0.000 0.250 127 V C 0.890 177.008 176.094 0.040 0.000 1.090 127 V CA 0.388 62.707 62.300 0.031 0.000 1.101 127 V CB -0.502 31.336 31.823 0.025 0.000 0.743 127 V HN 0.373 nan 8.190 nan 0.000 0.468 128 E N 1.556 121.775 120.200 0.032 0.000 3.012 128 E HA 0.642 4.960 4.350 -0.054 0.000 0.228 128 E C 0.181 176.787 176.600 0.009 0.000 1.184 128 E CA 0.453 56.873 56.400 0.033 0.000 1.407 128 E CB 0.643 30.355 29.700 0.020 0.000 1.438 128 E HN 0.721 nan 8.360 nan 0.000 0.435 129 G N 0.994 109.808 108.800 0.023 0.000 2.752 129 G HA2 0.501 4.429 3.960 -0.054 0.000 0.298 129 G HA3 0.501 4.429 3.960 -0.054 0.000 0.298 129 G C -1.386 173.521 174.900 0.012 0.000 1.434 129 G CA -0.787 44.280 45.100 -0.056 0.000 1.004 129 G HN 0.335 nan 8.290 nan 0.000 0.560 130 H N 0.000 119.074 119.070 0.007 0.000 2.539 130 H HA 0.000 4.524 4.556 -0.054 0.000 0.296 130 H CA 0.000 56.052 56.048 0.007 0.000 1.023 130 H CB 0.000 29.765 29.762 0.006 0.000 1.292 130 H HN 0.000 nan 8.280 nan 0.000 0.496