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 3kti_1_D DATA FIRST_RESID 18 DATA SEQUENCE DIYSRLLKDR IIMLGSAIDD NVANSIVSQL LFLAAEDPEK EISLYINSPG DATA SEQUENCE GSITAGMAIY DTMQFIKPKV STICIGMAAS MGAFLLAAGE KGKRYALPNS DATA SEQUENCE EVMIHQPLGG AQGQATEIEI AAKRILLLRD KLNKVLAERT GQPLEVIERD DATA SEQUENCE TDRDNFKSAE EALEYGLIDK ILTH 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.282 176.300 -0.029 0.000 2.045 18 D CA 0.000 54.006 54.000 0.011 0.000 0.868 18 D CB 0.000 40.839 40.800 0.064 0.000 0.688 19 I N 2.065 122.570 120.570 -0.109 0.000 2.500 19 I HA 0.025 4.195 4.170 0.000 0.000 0.252 19 I C 1.161 177.147 176.117 -0.218 0.000 1.142 19 I CA 1.274 62.451 61.300 -0.204 0.000 1.451 19 I CB -0.277 37.524 38.000 -0.333 0.000 1.093 19 I HN 0.508 nan 8.210 nan 0.000 0.430 20 Y N -0.275 120.016 120.300 -0.014 0.000 2.242 20 Y HA -0.143 4.407 4.550 0.000 0.000 0.291 20 Y C 2.976 178.858 175.900 -0.029 0.000 1.137 20 Y CA 1.624 59.710 58.100 -0.024 0.000 1.181 20 Y CB -1.191 37.257 38.460 -0.020 0.000 0.989 20 Y HN 0.186 nan 8.280 nan 0.000 0.527 21 S N -0.179 115.588 115.700 0.112 0.000 2.419 21 S HA -0.202 4.268 4.470 0.000 0.000 0.233 21 S C 2.229 176.848 174.600 0.031 0.000 1.016 21 S CA 1.185 59.416 58.200 0.052 0.000 0.974 21 S CB -0.171 63.045 63.200 0.027 0.000 0.786 21 S HN 0.300 nan 8.310 nan 0.000 0.492 22 R N 0.829 121.335 120.500 0.010 0.000 2.115 22 R HA 0.193 4.533 4.340 0.000 0.000 0.226 22 R C 1.945 178.240 176.300 -0.007 0.000 1.100 22 R CA 1.047 57.143 56.100 -0.006 0.000 0.980 22 R CB -0.743 29.539 30.300 -0.031 0.000 0.875 22 R HN 0.358 nan 8.270 nan 0.000 0.445 23 L N 0.101 121.318 121.223 -0.010 0.000 2.179 23 L HA -0.019 4.321 4.340 0.000 0.000 0.208 23 L C 1.981 178.840 176.870 -0.018 0.000 1.096 23 L CA 0.933 55.755 54.840 -0.030 0.000 0.779 23 L CB -1.075 40.960 42.059 -0.040 0.000 0.922 23 L HN 0.264 nan 8.230 nan 0.000 0.443 24 L N 0.473 121.710 121.223 0.023 0.000 2.131 24 L HA -0.191 4.150 4.340 0.000 0.000 0.210 24 L C 2.476 179.391 176.870 0.075 0.000 1.092 24 L CA 1.690 56.561 54.840 0.052 0.000 0.759 24 L CB -0.546 41.555 42.059 0.070 0.000 0.903 24 L HN 0.127 nan 8.230 nan 0.000 0.435 25 K N -0.840 119.596 120.400 0.061 0.000 2.362 25 K HA -0.143 4.177 4.320 0.000 0.000 0.200 25 K C 0.371 176.991 176.600 0.032 0.000 1.046 25 K CA 1.393 57.718 56.287 0.063 0.000 0.952 25 K CB 0.017 32.544 32.500 0.046 0.000 0.753 25 K HN 0.374 nan 8.250 nan 0.000 0.466 26 D N -0.050 120.357 120.400 0.012 0.000 2.424 26 D HA 0.126 4.766 4.640 0.000 0.000 0.220 26 D C -0.609 175.685 176.300 -0.010 0.000 1.150 26 D CA -0.024 53.975 54.000 -0.003 0.000 0.831 26 D CB 0.430 41.221 40.800 -0.014 0.000 0.981 26 D HN 0.086 nan 8.370 nan 0.000 0.500 27 R N -0.169 120.333 120.500 0.002 0.000 3.651 27 R HA -0.167 4.173 4.340 0.000 0.000 0.292 27 R C -0.598 175.682 176.300 -0.032 0.000 1.161 27 R CA 0.430 56.532 56.100 0.003 0.000 0.787 27 R CB -2.238 28.064 30.300 0.003 0.000 1.249 27 R HN 0.320 nan 8.270 nan 0.000 0.476 28 I N 1.480 121.997 120.570 -0.088 0.000 2.339 28 I HA 0.365 4.535 4.170 0.000 0.000 0.290 28 I C 0.577 176.593 176.117 -0.169 0.000 0.994 28 I CA -0.692 60.467 61.300 -0.235 0.000 1.191 28 I CB 1.372 39.098 38.000 -0.456 0.000 1.343 28 I HN 0.020 nan 8.210 nan 0.000 0.458 29 I N 6.478 126.971 120.570 -0.128 0.000 2.377 29 I HA 0.339 4.509 4.170 0.000 0.000 0.293 29 I C -0.165 175.927 176.117 -0.041 0.000 0.987 29 I CA -0.567 60.706 61.300 -0.045 0.000 1.185 29 I CB 1.607 39.614 38.000 0.012 0.000 1.341 29 I HN 0.411 nan 8.210 nan 0.000 0.455 30 M N 7.435 127.023 119.600 -0.019 0.000 2.088 30 M HA 0.329 4.809 4.480 0.000 0.000 0.346 30 M C -0.850 175.446 176.300 -0.006 0.000 1.111 30 M CA -0.435 54.879 55.300 0.024 0.000 1.017 30 M CB 1.214 33.841 32.600 0.045 0.000 1.568 30 M HN 0.445 nan 8.290 nan 0.000 0.445 31 L N 4.084 125.341 121.223 0.056 0.000 2.360 31 L HA 0.494 4.834 4.340 0.000 0.000 0.265 31 L C 0.433 177.331 176.870 0.045 0.000 1.066 31 L CA -0.084 54.779 54.840 0.037 0.000 0.929 31 L CB 0.576 42.676 42.059 0.068 0.000 1.306 31 L HN 0.887 nan 8.230 nan 0.000 0.434 32 G N 1.646 110.450 108.800 0.005 0.000 4.331 32 G HA2 0.339 4.299 3.960 0.000 0.000 0.299 32 G HA3 0.339 4.299 3.960 0.000 0.000 0.299 32 G C -0.197 174.709 174.900 0.010 0.000 1.158 32 G CA 0.292 45.407 45.100 0.026 0.000 0.916 32 G HN 0.587 nan 8.290 nan 0.000 0.553 33 S N -1.498 114.206 115.700 0.007 0.000 2.643 33 S HA 0.779 5.250 4.470 0.000 0.000 0.270 33 S C -0.143 174.465 174.600 0.014 0.000 1.166 33 S CA -0.298 57.906 58.200 0.006 0.000 0.815 33 S CB 1.196 64.388 63.200 -0.013 0.000 1.139 33 S HN 1.056 nan 8.310 nan 0.000 0.472 34 A N 0.630 123.459 122.820 0.015 0.000 2.483 34 A HA 0.541 4.861 4.320 0.000 0.000 0.238 34 A C 0.092 177.685 177.584 0.015 0.000 1.070 34 A CA -0.370 51.678 52.037 0.019 0.000 0.770 34 A CB -0.645 18.366 19.000 0.018 0.000 1.008 34 A HN 0.739 nan 8.150 nan 0.000 0.497 35 I N 2.548 123.130 120.570 0.020 0.000 2.312 35 I HA 0.287 4.457 4.170 0.000 0.000 0.291 35 I C -0.436 175.689 176.117 0.013 0.000 1.031 35 I CA -0.294 61.018 61.300 0.020 0.000 1.293 35 I CB 0.674 38.692 38.000 0.031 0.000 1.403 35 I HN 0.821 nan 8.210 nan 0.000 0.484 36 D N 3.084 123.489 120.400 0.008 0.000 2.614 36 D HA 0.236 4.876 4.640 0.000 0.000 0.264 36 D C 0.241 176.543 176.300 0.003 0.000 1.092 36 D CA -0.686 53.317 54.000 0.004 0.000 1.071 36 D CB 0.713 41.513 40.800 0.001 0.000 1.443 36 D HN 0.184 nan 8.370 nan 0.000 0.528 37 D N -0.504 119.897 120.400 0.001 0.000 2.158 37 D HA -0.159 4.482 4.640 0.000 0.000 0.197 37 D C 1.254 177.553 176.300 -0.002 0.000 0.995 37 D CA 1.213 55.214 54.000 0.000 0.000 0.846 37 D CB -0.250 40.548 40.800 -0.002 0.000 0.941 37 D HN 0.482 nan 8.370 nan 0.000 0.456 38 N N -0.320 118.377 118.700 -0.005 0.000 2.058 38 N HA -0.108 4.632 4.740 0.000 0.000 0.191 38 N C 1.893 177.396 175.510 -0.012 0.000 1.037 38 N CA 0.774 53.818 53.050 -0.010 0.000 0.848 38 N CB 0.134 38.613 38.487 -0.012 0.000 1.021 38 N HN -0.043 nan 8.380 nan 0.000 0.422 39 V N 1.527 121.435 119.914 -0.010 0.000 2.343 39 V HA -0.239 3.881 4.120 0.000 0.000 0.247 39 V C 2.342 178.436 176.094 -0.001 0.000 1.051 39 V CA 1.929 64.222 62.300 -0.012 0.000 1.036 39 V CB -0.863 30.955 31.823 -0.008 0.000 0.654 39 V HN 0.351 nan 8.190 nan 0.000 0.451 40 A N 0.428 123.253 122.820 0.009 0.000 1.858 40 A HA -0.291 4.029 4.320 0.000 0.000 0.216 40 A C 2.043 179.636 177.584 0.014 0.000 1.190 40 A CA 2.369 54.419 52.037 0.020 0.000 0.617 40 A CB -0.933 18.081 19.000 0.024 0.000 0.827 40 A HN 0.695 nan 8.150 nan 0.000 0.443 41 N N -0.473 118.230 118.700 0.005 0.000 2.149 41 N HA -0.157 4.583 4.740 0.000 0.000 0.188 41 N C 2.050 177.558 175.510 -0.003 0.000 1.019 41 N CA 1.271 54.321 53.050 -0.000 0.000 0.857 41 N CB -0.132 38.351 38.487 -0.006 0.000 0.997 41 N HN 0.522 nan 8.380 nan 0.000 0.426 42 S N 0.991 116.685 115.700 -0.009 0.000 2.355 42 S HA -0.007 4.463 4.470 0.000 0.000 0.222 42 S C 1.897 176.493 174.600 -0.007 0.000 1.031 42 S CA 0.667 58.856 58.200 -0.019 0.000 0.993 42 S CB -0.185 62.995 63.200 -0.033 0.000 0.859 42 S HN 0.204 nan 8.310 nan 0.000 0.453 43 I N 1.185 121.756 120.570 0.003 0.000 2.226 43 I HA -0.115 4.055 4.170 0.000 0.000 0.245 43 I C 2.308 178.446 176.117 0.035 0.000 1.100 43 I CA 0.866 62.177 61.300 0.019 0.000 1.374 43 I CB -0.423 37.594 38.000 0.029 0.000 1.057 43 I HN 0.204 nan 8.210 nan 0.000 0.413 44 V N 0.428 120.361 119.914 0.032 0.000 2.332 44 V HA -0.291 3.829 4.120 0.000 0.000 0.248 44 V C 2.539 178.659 176.094 0.043 0.000 1.055 44 V CA 2.240 64.562 62.300 0.036 0.000 1.038 44 V CB -0.551 31.285 31.823 0.022 0.000 0.651 44 V HN 0.401 nan 8.190 nan 0.000 0.450 45 S N -0.670 115.050 115.700 0.033 0.000 2.368 45 S HA -0.277 4.193 4.470 0.000 0.000 0.225 45 S C 1.959 176.612 174.600 0.089 0.000 1.030 45 S CA 1.619 59.844 58.200 0.042 0.000 0.999 45 S CB -0.322 62.880 63.200 0.005 0.000 0.844 45 S HN 0.678 nan 8.310 nan 0.000 0.459 46 Q N 0.577 120.421 119.800 0.073 0.000 2.079 46 Q HA 0.018 4.358 4.340 0.000 0.000 0.200 46 Q C 2.209 178.312 176.000 0.172 0.000 0.974 46 Q CA 0.983 56.862 55.803 0.127 0.000 0.840 46 Q CB -0.369 28.411 28.738 0.069 0.000 0.898 46 Q HN 0.463 nan 8.270 nan 0.000 0.430 47 L N 0.270 121.560 121.223 0.111 0.000 2.046 47 L HA -0.211 4.129 4.340 0.000 0.000 0.208 47 L C 2.251 179.184 176.870 0.105 0.000 1.077 47 L CA 1.002 55.899 54.840 0.096 0.000 0.747 47 L CB -0.354 41.751 42.059 0.076 0.000 0.896 47 L HN 0.265 nan 8.230 nan 0.000 0.432 48 L N -1.655 119.638 121.223 0.118 0.000 2.093 48 L HA -0.213 4.127 4.340 0.000 0.000 0.208 48 L C 2.511 179.459 176.870 0.131 0.000 1.085 48 L CA 0.972 55.882 54.840 0.116 0.000 0.755 48 L CB -0.528 41.590 42.059 0.098 0.000 0.904 48 L HN 0.167 nan 8.230 nan 0.000 0.435 49 F N 1.009 120.971 119.950 0.021 0.000 2.051 49 F HA -0.215 4.312 4.527 0.000 0.000 0.296 49 F C 2.207 178.016 175.800 0.016 0.000 1.122 49 F CA 1.592 59.602 58.000 0.015 0.000 1.201 49 F CB -0.325 38.680 39.000 0.010 0.000 0.978 49 F HN -0.156 nan 8.300 nan 0.000 0.472 50 L N 0.041 121.234 121.223 -0.050 0.000 2.083 50 L HA -0.199 4.141 4.340 0.000 0.000 0.209 50 L C 2.742 179.530 176.870 -0.137 0.000 1.083 50 L CA 1.130 55.879 54.840 -0.152 0.000 0.752 50 L CB -1.282 40.784 42.059 0.012 0.000 0.899 50 L HN 0.297 nan 8.230 nan 0.000 0.433 51 A N -0.048 122.738 122.820 -0.056 0.000 1.969 51 A HA -0.088 4.232 4.320 0.000 0.000 0.218 51 A C 2.489 180.032 177.584 -0.068 0.000 1.169 51 A CA 1.612 53.628 52.037 -0.036 0.000 0.635 51 A CB -0.453 18.561 19.000 0.024 0.000 0.810 51 A HN 0.406 nan 8.150 nan 0.000 0.445 52 A N -0.679 122.077 122.820 -0.108 0.000 1.930 52 A HA -0.010 4.311 4.320 0.000 0.000 0.215 52 A C 1.919 179.393 177.584 -0.184 0.000 1.176 52 A CA 1.220 53.187 52.037 -0.117 0.000 0.632 52 A CB -0.292 18.651 19.000 -0.094 0.000 0.819 52 A HN 0.399 nan 8.150 nan 0.000 0.445 53 E N -0.060 119.948 120.200 -0.321 0.000 2.077 53 E HA -0.122 4.228 4.350 0.000 0.000 0.193 53 E C -0.269 176.231 176.600 -0.167 0.000 0.989 53 E CA 1.177 57.391 56.400 -0.311 0.000 0.800 53 E CB 0.028 29.461 29.700 -0.445 0.000 0.746 53 E HN 0.528 nan 8.360 nan 0.000 0.452 54 D N -1.466 118.853 120.400 -0.135 0.000 2.312 54 D HA 0.056 4.697 4.640 0.000 0.000 0.229 54 D C -2.371 173.890 176.300 -0.065 0.000 1.337 54 D CA -1.214 52.736 54.000 -0.084 0.000 0.964 54 D CB 1.318 42.076 40.800 -0.070 0.000 1.456 54 D HN -0.171 nan 8.370 nan 0.000 0.547 55 P HA -0.025 nan 4.420 nan 0.000 0.239 55 P C 0.596 177.872 177.300 -0.040 0.000 1.184 55 P CA 0.578 63.651 63.100 -0.046 0.000 0.760 55 P CB 0.771 32.444 31.700 -0.044 0.000 0.884 56 E N -0.372 119.807 120.200 -0.036 0.000 2.175 56 E HA 0.073 4.423 4.350 0.000 0.000 0.195 56 E C 0.770 177.357 176.600 -0.021 0.000 0.934 56 E CA 0.189 56.573 56.400 -0.028 0.000 0.870 56 E CB -0.192 29.493 29.700 -0.025 0.000 0.838 56 E HN 0.169 nan 8.360 nan 0.000 0.474 57 K N 3.026 123.413 120.400 -0.022 0.000 2.484 57 K HA -0.019 4.302 4.320 0.000 0.000 0.280 57 K C 0.563 177.160 176.600 -0.006 0.000 1.013 57 K CA 0.241 56.520 56.287 -0.014 0.000 1.029 57 K CB 0.359 32.847 32.500 -0.020 0.000 0.902 57 K HN 0.279 nan 8.250 nan 0.000 0.481 58 E N 3.115 123.320 120.200 0.007 0.000 2.408 58 E HA 0.180 4.530 4.350 0.000 0.000 0.259 58 E C -0.369 176.247 176.600 0.026 0.000 1.110 58 E CA -0.222 56.190 56.400 0.021 0.000 0.929 58 E CB 0.613 30.336 29.700 0.038 0.000 0.971 58 E HN 0.363 nan 8.360 nan 0.000 0.438 59 I N 1.435 122.028 120.570 0.037 0.000 2.509 59 I HA 0.198 4.369 4.170 0.000 0.000 0.293 59 I C -0.721 175.440 176.117 0.073 0.000 1.020 59 I CA -0.977 60.348 61.300 0.042 0.000 1.088 59 I CB 2.237 40.259 38.000 0.037 0.000 1.267 59 I HN 0.456 nan 8.210 nan 0.000 0.430 60 S N 6.088 121.832 115.700 0.073 0.000 2.456 60 S HA 0.474 4.944 4.470 0.000 0.000 0.316 60 S C -0.661 174.025 174.600 0.143 0.000 1.089 60 S CA -0.440 57.853 58.200 0.155 0.000 1.101 60 S CB 1.319 64.655 63.200 0.227 0.000 0.995 60 S HN 0.369 nan 8.310 nan 0.000 0.468 61 L N 5.282 126.641 121.223 0.227 0.000 2.262 61 L HA 0.494 4.834 4.340 0.000 0.000 0.288 61 L C -1.573 175.531 176.870 0.391 0.000 1.035 61 L CA -0.387 54.584 54.840 0.217 0.000 0.820 61 L CB -0.098 42.050 42.059 0.149 0.000 1.204 61 L HN 0.492 nan 8.230 nan 0.000 0.424 62 Y N 5.985 126.326 120.300 0.068 0.000 2.336 62 Y HA 0.463 5.014 4.550 0.001 0.000 0.335 62 Y C 0.221 176.159 175.900 0.063 0.000 1.046 62 Y CA -1.000 57.141 58.100 0.068 0.000 1.198 62 Y CB 0.786 39.289 38.460 0.072 0.000 1.182 62 Y HN 0.429 nan 8.280 nan 0.000 0.502 63 I N 3.935 124.611 120.570 0.178 0.000 2.418 63 I HA 0.277 4.448 4.170 0.000 0.000 0.287 63 I C -0.374 175.795 176.117 0.087 0.000 1.008 63 I CA -0.642 60.730 61.300 0.120 0.000 1.104 63 I CB 1.620 39.680 38.000 0.100 0.000 1.264 63 I HN 0.472 nan 8.210 nan 0.000 0.438 64 N N 4.646 123.395 118.700 0.082 0.000 2.710 64 N HA 0.290 5.031 4.740 0.000 0.000 0.244 64 N C -1.400 174.144 175.510 0.057 0.000 1.321 64 N CA -0.249 52.841 53.050 0.065 0.000 0.758 64 N CB 1.171 39.702 38.487 0.072 0.000 1.284 64 N HN 0.670 nan 8.380 nan 0.000 0.530 65 S N 1.563 117.293 115.700 0.050 0.000 2.579 65 S HA 0.665 5.135 4.470 0.000 0.000 0.272 65 S C -2.605 172.016 174.600 0.035 0.000 1.141 65 S CA -0.983 57.242 58.200 0.042 0.000 0.843 65 S CB 2.382 65.607 63.200 0.042 0.000 1.122 65 S HN 0.178 nan 8.310 nan 0.000 0.468 66 P HA 0.318 nan 4.420 nan 0.000 0.255 66 P C 0.996 178.304 177.300 0.013 0.000 1.248 66 P CA 0.999 64.114 63.100 0.025 0.000 0.807 66 P CB -0.247 31.476 31.700 0.037 0.000 1.150 67 G N -0.799 108.015 108.800 0.022 0.000 2.482 67 G HA2 0.218 4.178 3.960 0.000 0.000 0.214 67 G HA3 0.218 4.178 3.960 0.000 0.000 0.214 67 G C -0.093 174.826 174.900 0.031 0.000 1.271 67 G CA -0.234 44.881 45.100 0.026 0.000 0.944 67 G HN 0.632 nan 8.290 nan 0.000 0.568 68 G N -1.735 107.084 108.800 0.032 0.000 2.534 68 G HA2 0.550 4.510 3.960 0.000 0.000 0.142 68 G HA3 0.550 4.510 3.960 0.000 0.000 0.142 68 G C 0.292 175.198 174.900 0.009 0.000 1.178 68 G CA 0.993 46.107 45.100 0.024 0.000 1.037 68 G HN 2.313 nan 8.290 nan 0.000 0.474 69 S N 0.147 115.848 115.700 0.001 0.000 2.537 69 S HA 0.261 4.731 4.470 0.000 0.000 0.286 69 S C 1.848 176.430 174.600 -0.030 0.000 1.299 69 S CA 0.135 58.327 58.200 -0.013 0.000 1.067 69 S CB -0.070 63.125 63.200 -0.008 0.000 0.864 69 S HN 0.477 nan 8.310 nan 0.000 0.494 70 I N 4.102 124.639 120.570 -0.055 0.000 2.202 70 I HA -0.171 3.999 4.170 0.000 0.000 0.242 70 I C 2.766 178.837 176.117 -0.078 0.000 1.091 70 I CA 1.656 62.896 61.300 -0.101 0.000 1.368 70 I CB -0.890 37.037 38.000 -0.121 0.000 1.058 70 I HN 0.858 nan 8.210 nan 0.000 0.410 71 T N -0.560 113.966 114.554 -0.046 0.000 2.788 71 T HA -0.109 4.241 4.350 0.000 0.000 0.268 71 T C 1.987 176.687 174.700 0.000 0.000 1.044 71 T CA 1.044 63.131 62.100 -0.023 0.000 1.139 71 T CB -0.491 68.367 68.868 -0.016 0.000 0.867 71 T HN 0.340 nan 8.240 nan 0.000 0.454 72 A N 1.813 124.634 122.820 0.001 0.000 1.898 72 A HA 0.284 4.604 4.320 0.000 0.000 0.216 72 A C 2.753 180.361 177.584 0.041 0.000 1.181 72 A CA 1.586 53.633 52.037 0.018 0.000 0.620 72 A CB -1.596 17.412 19.000 0.013 0.000 0.819 72 A HN 0.618 nan 8.150 nan 0.000 0.442 73 G N -0.868 107.951 108.800 0.031 0.000 2.418 73 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 73 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 73 G C 1.447 176.429 174.900 0.136 0.000 1.158 73 G CA 1.287 46.431 45.100 0.072 0.000 0.771 73 G HN 0.336 nan 8.290 nan 0.000 0.545 74 M N 1.168 120.816 119.600 0.080 0.000 2.296 74 M HA 0.144 4.624 4.480 0.000 0.000 0.265 74 M C 2.918 179.336 176.300 0.197 0.000 1.064 74 M CA 0.831 56.227 55.300 0.160 0.000 1.109 74 M CB -1.169 31.469 32.600 0.063 0.000 1.396 74 M HN 0.315 nan 8.290 nan 0.000 0.430 75 A N 0.506 123.396 122.820 0.117 0.000 1.933 75 A HA -0.112 4.208 4.320 0.000 0.000 0.218 75 A C 2.259 179.907 177.584 0.106 0.000 1.175 75 A CA 1.270 53.360 52.037 0.088 0.000 0.628 75 A CB -0.711 18.318 19.000 0.049 0.000 0.814 75 A HN 0.454 nan 8.150 nan 0.000 0.444 76 I N -2.187 118.461 120.570 0.131 0.000 2.252 76 I HA -0.217 3.953 4.170 0.000 0.000 0.245 76 I C 2.468 178.684 176.117 0.164 0.000 1.102 76 I CA 1.577 62.955 61.300 0.131 0.000 1.385 76 I CB -0.476 37.606 38.000 0.137 0.000 1.064 76 I HN 0.514 nan 8.210 nan 0.000 0.414 77 Y N 2.214 122.591 120.300 0.129 0.000 2.128 77 Y HA -0.324 4.227 4.550 0.000 0.000 0.284 77 Y C 2.159 178.129 175.900 0.117 0.000 1.154 77 Y CA 1.903 60.090 58.100 0.146 0.000 1.149 77 Y CB -0.336 38.281 38.460 0.262 0.000 0.976 77 Y HN 0.174 nan 8.280 nan 0.000 0.505 78 D N -1.006 119.467 120.400 0.123 0.000 2.178 78 D HA -0.130 4.511 4.640 0.000 0.000 0.202 78 D C 2.079 178.391 176.300 0.019 0.000 0.974 78 D CA 1.777 55.800 54.000 0.038 0.000 0.841 78 D CB -0.284 40.588 40.800 0.120 0.000 0.953 78 D HN 0.399 nan 8.370 nan 0.000 0.478 79 T N 0.275 114.850 114.554 0.034 0.000 2.896 79 T HA -0.020 4.331 4.350 0.000 0.000 0.263 79 T C 2.109 176.846 174.700 0.063 0.000 1.050 79 T CA 0.603 62.742 62.100 0.064 0.000 1.140 79 T CB -0.019 68.878 68.868 0.049 0.000 0.877 79 T HN 0.114 nan 8.240 nan 0.000 0.457 80 M N 0.913 120.506 119.600 -0.012 0.000 2.117 80 M HA -0.118 4.362 4.480 0.000 0.000 0.262 80 M C 2.543 178.793 176.300 -0.083 0.000 1.065 80 M CA 1.321 56.595 55.300 -0.043 0.000 1.114 80 M CB -0.276 32.278 32.600 -0.076 0.000 1.361 80 M HN 0.064 nan 8.290 nan 0.000 0.408 81 Q N -0.657 119.038 119.800 -0.174 0.000 2.123 81 Q HA -0.094 4.246 4.340 0.000 0.000 0.199 81 Q C 1.929 177.903 176.000 -0.042 0.000 0.966 81 Q CA 1.469 57.174 55.803 -0.163 0.000 0.845 81 Q CB -0.708 27.867 28.738 -0.270 0.000 0.907 81 Q HN 0.521 nan 8.270 nan 0.000 0.439 82 F N 2.030 121.924 119.950 -0.094 0.000 2.146 82 F HA -0.030 4.497 4.527 0.000 0.000 0.298 82 F C 1.243 177.020 175.800 -0.040 0.000 1.096 82 F CA 0.174 58.143 58.000 -0.052 0.000 1.275 82 F CB 0.036 39.017 39.000 -0.032 0.000 1.008 82 F HN -0.004 nan 8.300 nan 0.000 0.480 83 I N -0.811 119.800 120.570 0.067 0.000 2.938 83 I HA 0.112 4.282 4.170 0.000 0.000 0.285 83 I C 1.392 177.446 176.117 -0.106 0.000 1.182 83 I CA -0.638 60.656 61.300 -0.010 0.000 1.388 83 I CB 0.734 38.780 38.000 0.076 0.000 1.390 83 I HN -0.110 nan 8.210 nan 0.000 0.600 84 K N 3.215 123.551 120.400 -0.106 0.000 2.031 84 K HA 0.168 4.489 4.320 0.000 0.000 0.205 84 K C -1.698 174.866 176.600 -0.060 0.000 1.049 84 K CA 0.755 56.983 56.287 -0.099 0.000 0.939 84 K CB -1.435 31.012 32.500 -0.088 0.000 0.717 84 K HN 0.581 nan 8.250 nan 0.000 0.438 85 P HA -0.035 nan 4.420 nan 0.000 0.265 85 P C -1.038 176.252 177.300 -0.016 0.000 1.187 85 P CA 0.489 63.576 63.100 -0.022 0.000 0.766 85 P CB 0.509 32.202 31.700 -0.012 0.000 0.820 86 K N 1.517 121.912 120.400 -0.008 0.000 2.322 86 K HA 0.301 4.621 4.320 0.000 0.000 0.283 86 K C -0.567 176.045 176.600 0.019 0.000 1.042 86 K CA -0.585 55.701 56.287 -0.001 0.000 0.958 86 K CB 0.629 33.132 32.500 0.004 0.000 0.984 86 K HN 0.166 nan 8.250 nan 0.000 0.473 87 V N 3.045 122.971 119.914 0.020 0.000 2.350 87 V HA 0.111 4.231 4.120 0.000 0.000 0.276 87 V C -0.114 176.021 176.094 0.069 0.000 1.028 87 V CA -0.602 61.725 62.300 0.045 0.000 0.860 87 V CB 1.271 33.115 31.823 0.036 0.000 0.990 87 V HN 0.746 nan 8.190 nan 0.000 0.453 88 S N 3.496 119.265 115.700 0.115 0.000 2.586 88 S HA 0.634 5.104 4.470 0.000 0.000 0.274 88 S C 0.347 175.060 174.600 0.189 0.000 1.281 88 S CA -0.586 57.718 58.200 0.174 0.000 1.035 88 S CB 1.360 64.717 63.200 0.262 0.000 0.962 88 S HN 0.938 nan 8.310 nan 0.000 0.512 89 T N -0.228 114.439 114.554 0.189 0.000 2.861 89 T HA 0.743 5.094 4.350 0.000 0.000 0.287 89 T C -0.603 174.217 174.700 0.201 0.000 1.003 89 T CA -0.711 61.493 62.100 0.172 0.000 0.977 89 T CB 0.454 69.383 68.868 0.102 0.000 0.996 89 T HN 0.452 nan 8.240 nan 0.000 0.448 90 I N 1.931 122.585 120.570 0.139 0.000 2.447 90 I HA 0.350 4.520 4.170 0.000 0.000 0.287 90 I C -0.049 176.066 176.117 -0.002 0.000 1.023 90 I CA -0.993 60.327 61.300 0.033 0.000 1.083 90 I CB 1.818 39.665 38.000 -0.255 0.000 1.245 90 I HN 0.801 nan 8.210 nan 0.000 0.434 91 C N 8.342 127.653 119.300 0.018 0.000 2.349 91 C HA 0.558 5.019 4.460 0.000 0.000 0.348 91 C C 0.064 175.048 174.990 -0.010 0.000 1.223 91 C CA -0.279 58.749 59.018 0.017 0.000 1.746 91 C CB -1.304 26.455 27.740 0.030 0.000 2.360 91 C HN 0.604 nan 8.230 nan 0.000 0.533 92 I N 7.283 127.850 120.570 -0.006 0.000 2.389 92 I HA 0.525 4.695 4.170 0.000 0.000 0.288 92 I C 1.090 177.218 176.117 0.020 0.000 0.999 92 I CA 0.778 62.072 61.300 -0.010 0.000 1.129 92 I CB 1.388 39.377 38.000 -0.019 0.000 1.288 92 I HN 0.984 nan 8.210 nan 0.000 0.444 93 G N 5.948 114.759 108.800 0.018 0.000 5.306 93 G HA2 -0.340 3.621 3.960 0.000 0.000 0.318 93 G HA3 -0.340 3.621 3.960 0.000 0.000 0.318 93 G C -0.094 174.827 174.900 0.034 0.000 1.413 93 G CA 0.753 45.869 45.100 0.026 0.000 0.981 93 G HN 0.555 nan 8.290 nan 0.000 0.788 94 M N 0.661 120.286 119.600 0.042 0.000 2.322 94 M HA 0.803 5.283 4.480 0.000 0.000 0.286 94 M C -0.933 175.394 176.300 0.044 0.000 1.111 94 M CA 0.094 55.424 55.300 0.050 0.000 0.941 94 M CB 2.085 34.723 32.600 0.063 0.000 1.671 94 M HN 1.866 nan 8.290 nan 0.000 0.470 95 A N 3.849 126.691 122.820 0.036 0.000 2.483 95 A HA 0.920 5.240 4.320 0.000 0.000 0.308 95 A C -0.847 176.735 177.584 -0.003 0.000 1.291 95 A CA -0.142 51.912 52.037 0.028 0.000 0.774 95 A CB 0.101 19.122 19.000 0.035 0.000 1.134 95 A HN 1.221 nan 8.150 nan 0.000 0.471 96 A N 1.650 124.457 122.820 -0.022 0.000 2.337 96 A HA 0.877 5.197 4.320 0.000 0.000 0.331 96 A C 0.898 178.406 177.584 -0.127 0.000 1.137 96 A CA 0.390 52.361 52.037 -0.110 0.000 0.807 96 A CB 0.826 19.757 19.000 -0.115 0.000 1.250 96 A HN 2.212 nan 8.150 nan 0.000 0.468 97 S N -0.086 115.461 115.700 -0.255 0.000 4.112 97 S HA -0.264 4.206 4.470 0.000 0.000 0.602 97 S C 1.594 176.196 174.600 0.004 0.000 1.939 97 S CA 1.764 59.857 58.200 -0.178 0.000 4.230 97 S CB -1.053 62.077 63.200 -0.117 0.000 0.245 97 S HN 0.880 nan 8.310 nan 0.000 0.530 98 M N 1.662 121.281 119.600 0.030 0.000 2.358 98 M HA -0.010 4.470 4.480 0.000 0.000 0.264 98 M C 2.222 178.607 176.300 0.142 0.000 1.064 98 M CA 1.950 57.296 55.300 0.076 0.000 1.093 98 M CB -2.174 30.439 32.600 0.021 0.000 1.401 98 M HN 0.694 nan 8.290 nan 0.000 0.440 99 G N -0.373 108.477 108.800 0.082 0.000 2.403 99 G HA2 -0.003 3.957 3.960 0.000 0.000 0.216 99 G HA3 -0.003 3.957 3.960 0.000 0.000 0.216 99 G C 1.649 176.604 174.900 0.091 0.000 1.154 99 G CA 0.911 46.060 45.100 0.083 0.000 0.784 99 G HN 0.532 nan 8.290 nan 0.000 0.538 100 A N 0.354 123.215 122.820 0.069 0.000 1.929 100 A HA 0.151 4.471 4.320 0.000 0.000 0.216 100 A C 2.120 179.769 177.584 0.108 0.000 1.176 100 A CA 1.304 53.376 52.037 0.059 0.000 0.628 100 A CB -0.527 18.478 19.000 0.009 0.000 0.816 100 A HN 0.347 nan 8.150 nan 0.000 0.444 101 F N 0.779 120.727 119.950 -0.004 0.000 2.126 101 F HA -0.177 4.350 4.527 0.000 0.000 0.299 101 F C 1.860 177.686 175.800 0.043 0.000 1.096 101 F CA 1.832 59.831 58.000 -0.001 0.000 1.255 101 F CB -0.177 38.806 39.000 -0.027 0.000 0.997 101 F HN 0.141 nan 8.300 nan 0.000 0.479 102 L N -0.611 120.733 121.223 0.202 0.000 2.156 102 L HA -0.152 4.189 4.340 0.000 0.000 0.208 102 L C 2.328 179.238 176.870 0.067 0.000 1.095 102 L CA 0.541 55.470 54.840 0.147 0.000 0.770 102 L CB -0.716 41.459 42.059 0.193 0.000 0.914 102 L HN 0.282 nan 8.230 nan 0.000 0.439 103 L N 0.642 121.899 121.223 0.056 0.000 2.017 103 L HA -0.112 4.228 4.340 0.000 0.000 0.208 103 L C 2.554 179.422 176.870 -0.002 0.000 1.073 103 L CA 2.080 56.943 54.840 0.039 0.000 0.745 103 L CB -0.676 41.406 42.059 0.040 0.000 0.894 103 L HN 0.109 nan 8.230 nan 0.000 0.432 104 A N -0.752 122.044 122.820 -0.040 0.000 2.121 104 A HA 0.144 4.464 4.320 0.000 0.000 0.218 104 A C 2.211 179.731 177.584 -0.106 0.000 1.154 104 A CA 1.140 53.131 52.037 -0.077 0.000 0.679 104 A CB -0.923 18.020 19.000 -0.095 0.000 0.795 104 A HN 0.571 nan 8.150 nan 0.000 0.458 105 A N -0.301 122.458 122.820 -0.102 0.000 2.251 105 A HA 0.462 4.782 4.320 0.000 0.000 0.209 105 A C 1.382 178.968 177.584 0.003 0.000 1.187 105 A CA 0.549 52.575 52.037 -0.018 0.000 0.823 105 A CB -0.769 18.302 19.000 0.118 0.000 0.846 105 A HN 0.642 nan 8.150 nan 0.000 0.486 106 G N -0.169 108.628 108.800 -0.004 0.000 2.594 106 G HA2 0.351 4.311 3.960 0.000 0.000 0.243 106 G HA3 0.351 4.311 3.960 0.000 0.000 0.243 106 G C -0.034 174.854 174.900 -0.021 0.000 1.229 106 G CA -0.198 44.904 45.100 0.003 0.000 0.843 106 G HN 0.377 nan 8.290 nan 0.000 0.578 107 E N -0.057 120.135 120.200 -0.014 0.000 2.653 107 E HA -0.023 4.327 4.350 0.000 0.000 0.264 107 E C 0.579 177.150 176.600 -0.048 0.000 0.949 107 E CA 0.247 56.632 56.400 -0.025 0.000 0.953 107 E CB 0.405 30.100 29.700 -0.007 0.000 0.925 107 E HN 0.360 nan 8.360 nan 0.000 0.475 108 K N 2.829 123.200 120.400 -0.049 0.000 2.451 108 K HA 0.240 4.560 4.320 0.000 0.000 0.280 108 K C 0.961 177.515 176.600 -0.077 0.000 1.020 108 K CA 1.288 57.537 56.287 -0.063 0.000 1.008 108 K CB 0.039 32.510 32.500 -0.049 0.000 0.917 108 K HN 0.696 nan 8.250 nan 0.000 0.478 109 G N 3.690 112.421 108.800 -0.115 0.000 2.268 109 G HA2 -0.295 3.665 3.960 0.000 0.000 0.240 109 G HA3 -0.295 3.665 3.960 0.000 0.000 0.240 109 G C 0.287 175.047 174.900 -0.234 0.000 1.010 109 G CA 0.402 45.421 45.100 -0.134 0.000 0.618 109 G HN 0.599 nan 8.290 nan 0.000 0.516 110 K N 0.537 120.801 120.400 -0.227 0.000 2.832 110 K HA 0.313 4.633 4.320 0.000 0.000 0.211 110 K C 0.366 176.720 176.600 -0.409 0.000 1.112 110 K CA -0.330 55.785 56.287 -0.288 0.000 1.108 110 K CB 0.581 33.103 32.500 0.037 0.000 0.899 110 K HN 0.241 nan 8.250 nan 0.000 0.464 111 R N 0.920 121.097 120.500 -0.537 0.000 2.265 111 R HA 0.323 4.663 4.340 0.000 0.000 0.328 111 R C -0.998 175.038 176.300 -0.440 0.000 0.969 111 R CA -0.516 55.401 56.100 -0.305 0.000 0.832 111 R CB 0.713 30.920 30.300 -0.155 0.000 1.139 111 R HN 0.027 nan 8.270 nan 0.000 0.457 112 Y N 0.551 120.846 120.300 -0.007 0.000 2.621 112 Y HA 0.796 5.346 4.550 0.000 0.000 0.334 112 Y C 0.143 176.026 175.900 -0.029 0.000 1.074 112 Y CA -1.204 56.885 58.100 -0.020 0.000 1.149 112 Y CB 1.905 40.344 38.460 -0.034 0.000 1.302 112 Y HN 0.555 nan 8.280 nan 0.000 0.501 113 A N 0.986 123.898 122.820 0.154 0.000 2.547 113 A HA 0.655 4.975 4.320 0.000 0.000 0.297 113 A C -1.570 176.040 177.584 0.043 0.000 1.056 113 A CA -0.784 51.293 52.037 0.066 0.000 0.688 113 A CB 0.928 19.956 19.000 0.046 0.000 1.282 113 A HN 0.715 nan 8.150 nan 0.000 0.400 114 L N 2.164 123.391 121.223 0.007 0.000 2.452 114 L HA 0.224 4.564 4.340 0.000 0.000 0.267 114 L C -1.349 175.526 176.870 0.009 0.000 1.188 114 L CA -1.662 53.175 54.840 -0.005 0.000 0.821 114 L CB 0.760 42.805 42.059 -0.023 0.000 1.102 114 L HN 0.528 nan 8.230 nan 0.000 0.470 115 P HA -0.186 nan 4.420 nan 0.000 0.218 115 P C 0.227 177.534 177.300 0.010 0.000 1.154 115 P CA 1.626 64.733 63.100 0.010 0.000 0.872 115 P CB 0.122 31.826 31.700 0.006 0.000 0.790 116 N N -2.205 116.499 118.700 0.007 0.000 2.238 116 N HA 0.116 4.856 4.740 0.000 0.000 0.222 116 N C -0.322 175.196 175.510 0.012 0.000 1.133 116 N CA -0.102 52.952 53.050 0.008 0.000 0.854 116 N CB 0.169 38.658 38.487 0.004 0.000 1.041 116 N HN -0.025 nan 8.380 nan 0.000 0.510 117 S N 0.685 116.394 115.700 0.015 0.000 2.584 117 S HA 0.147 4.617 4.470 0.000 0.000 0.270 117 S C 0.236 174.854 174.600 0.031 0.000 1.346 117 S CA -0.059 58.153 58.200 0.021 0.000 1.018 117 S CB 1.024 64.235 63.200 0.019 0.000 0.899 117 S HN 0.184 nan 8.310 nan 0.000 0.542 118 E N 0.389 120.615 120.200 0.043 0.000 2.238 118 E HA 0.560 4.910 4.350 0.000 0.000 0.267 118 E C -1.497 175.140 176.600 0.061 0.000 0.887 118 E CA -0.688 55.752 56.400 0.067 0.000 0.769 118 E CB 2.003 31.763 29.700 0.101 0.000 1.187 118 E HN 0.251 nan 8.360 nan 0.000 0.416 119 V N 3.591 123.536 119.914 0.051 0.000 2.531 119 V HA 0.407 4.527 4.120 0.000 0.000 0.301 119 V C -0.468 175.594 176.094 -0.052 0.000 1.034 119 V CA -0.708 61.595 62.300 0.004 0.000 0.865 119 V CB 1.764 33.585 31.823 -0.004 0.000 0.995 119 V HN 0.630 nan 8.190 nan 0.000 0.424 120 M N 7.476 126.991 119.600 -0.142 0.000 2.259 120 M HA 0.658 5.138 4.480 0.000 0.000 0.304 120 M C -1.380 174.698 176.300 -0.370 0.000 1.019 120 M CA -0.564 54.512 55.300 -0.373 0.000 0.922 120 M CB 1.763 33.945 32.600 -0.696 0.000 1.600 120 M HN 0.779 nan 8.290 nan 0.000 0.433 121 I N 2.849 123.216 120.570 -0.339 0.000 2.569 121 I HA 0.730 4.901 4.170 0.000 0.000 0.296 121 I C -0.805 175.217 176.117 -0.158 0.000 1.028 121 I CA -0.509 60.659 61.300 -0.219 0.000 1.082 121 I CB 2.213 40.158 38.000 -0.092 0.000 1.264 121 I HN 0.934 nan 8.210 nan 0.000 0.429 122 H N 2.587 121.585 119.070 -0.120 0.000 3.054 122 H HA 0.479 5.035 4.556 0.000 0.000 0.271 122 H C -1.613 173.673 175.328 -0.070 0.000 1.551 122 H CA -1.234 54.749 56.048 -0.107 0.000 1.196 122 H CB 1.046 30.729 29.762 -0.131 0.000 1.867 122 H HN 0.738 nan 8.280 nan 0.000 0.637 123 Q N 0.173 119.945 119.800 -0.047 0.000 2.193 123 Q HA 0.537 4.877 4.340 0.000 0.000 0.246 123 Q C -2.801 173.043 176.000 -0.259 0.000 0.959 123 Q CA -2.072 53.662 55.803 -0.114 0.000 0.904 123 Q CB 1.267 29.948 28.738 -0.095 0.000 1.238 123 Q HN 0.291 nan 8.270 nan 0.000 0.469 124 P HA 0.069 nan 4.420 nan 0.000 0.269 124 P C -1.116 176.077 177.300 -0.178 0.000 1.209 124 P CA 0.135 63.144 63.100 -0.150 0.000 0.776 124 P CB 0.449 32.086 31.700 -0.105 0.000 0.876 125 L N 1.612 122.741 121.223 -0.157 0.000 2.342 125 L HA 0.862 5.202 4.340 0.000 0.000 0.271 125 L C 0.829 177.652 176.870 -0.079 0.000 1.008 125 L CA -0.129 54.634 54.840 -0.129 0.000 0.818 125 L CB 2.137 44.117 42.059 -0.131 0.000 1.296 125 L HN 0.570 nan 8.230 nan 0.000 0.427 126 G N 0.463 109.226 108.800 -0.063 0.000 2.578 126 G HA2 0.711 4.671 3.960 0.000 0.000 0.302 126 G HA3 0.711 4.671 3.960 0.000 0.000 0.302 126 G C -1.467 173.412 174.900 -0.036 0.000 1.243 126 G CA -0.017 45.056 45.100 -0.045 0.000 0.843 126 G HN 0.869 nan 8.290 nan 0.000 0.486 127 G N -1.789 106.993 108.800 -0.029 0.000 2.673 127 G HA2 0.841 4.801 3.960 0.000 0.000 0.292 127 G HA3 0.841 4.801 3.960 0.000 0.000 0.292 127 G C -1.347 173.540 174.900 -0.020 0.000 1.450 127 G CA 0.497 45.583 45.100 -0.024 0.000 0.837 127 G HN 1.884 nan 8.290 nan 0.000 0.505 128 A N 0.127 122.937 122.820 -0.018 0.000 2.488 128 A HA 0.862 5.182 4.320 0.000 0.000 0.298 128 A C -1.045 176.532 177.584 -0.013 0.000 1.044 128 A CA -0.540 51.487 52.037 -0.015 0.000 0.693 128 A CB 2.423 21.413 19.000 -0.016 0.000 1.272 128 A HN 0.773 nan 8.150 nan 0.000 0.402 129 Q N 0.320 120.114 119.800 -0.011 0.000 2.345 129 Q HA 0.712 5.052 4.340 0.000 0.000 0.275 129 Q C 0.059 176.054 176.000 -0.008 0.000 1.063 129 Q CA 0.748 56.545 55.803 -0.009 0.000 0.819 129 Q CB 2.179 30.912 28.738 -0.008 0.000 1.356 129 Q HN 2.449 nan 8.270 nan 0.000 0.418 130 G N 1.648 110.444 108.800 -0.007 0.000 2.295 130 G HA2 -0.105 3.855 3.960 0.000 0.000 0.195 130 G HA3 -0.105 3.855 3.960 0.000 0.000 0.195 130 G C -1.211 173.685 174.900 -0.006 0.000 1.269 130 G CA -0.776 44.320 45.100 -0.007 0.000 1.170 130 G HN 0.580 nan 8.290 nan 0.000 0.511 131 Q N 0.249 120.046 119.800 -0.006 0.000 2.394 131 Q HA 0.513 4.853 4.340 0.000 0.000 0.248 131 Q C 1.760 177.757 176.000 -0.006 0.000 0.992 131 Q CA 0.127 55.926 55.803 -0.006 0.000 0.888 131 Q CB 1.331 30.066 28.738 -0.005 0.000 1.257 131 Q HN 1.198 nan 8.270 nan 0.000 0.462 132 A N 2.034 124.851 122.820 -0.006 0.000 1.927 132 A HA -0.255 4.065 4.320 0.000 0.000 0.220 132 A C 2.044 179.624 177.584 -0.007 0.000 1.185 132 A CA 2.513 54.546 52.037 -0.006 0.000 0.639 132 A CB -0.925 18.071 19.000 -0.006 0.000 0.820 132 A HN 0.851 nan 8.150 nan 0.000 0.451 133 T N -0.397 114.153 114.554 -0.006 0.000 2.720 133 T HA -0.151 4.199 4.350 0.000 0.000 0.268 133 T C 1.786 176.482 174.700 -0.007 0.000 1.037 133 T CA 1.777 63.873 62.100 -0.006 0.000 1.144 133 T CB -0.259 68.606 68.868 -0.005 0.000 0.864 133 T HN 0.701 nan 8.240 nan 0.000 0.444 134 E N 0.320 120.515 120.200 -0.007 0.000 2.106 134 E HA -0.006 4.345 4.350 0.000 0.000 0.192 134 E C 2.160 178.754 176.600 -0.010 0.000 0.984 134 E CA 0.760 57.156 56.400 -0.008 0.000 0.806 134 E CB -0.183 29.513 29.700 -0.008 0.000 0.750 134 E HN 0.471 nan 8.360 nan 0.000 0.458 135 I N 1.112 121.676 120.570 -0.010 0.000 2.394 135 I HA -0.248 3.922 4.170 0.000 0.000 0.251 135 I C 2.598 178.708 176.117 -0.012 0.000 1.136 135 I CA 1.055 62.348 61.300 -0.011 0.000 1.425 135 I CB -0.177 37.817 38.000 -0.010 0.000 1.079 135 I HN 0.161 nan 8.210 nan 0.000 0.425 136 E N 1.747 121.941 120.200 -0.010 0.000 2.047 136 E HA -0.213 4.137 4.350 0.000 0.000 0.191 136 E C 2.355 178.948 176.600 -0.011 0.000 0.987 136 E CA 1.261 57.655 56.400 -0.010 0.000 0.799 136 E CB -0.017 29.678 29.700 -0.008 0.000 0.752 136 E HN 0.430 nan 8.360 nan 0.000 0.449 137 I N 1.125 121.689 120.570 -0.011 0.000 2.163 137 I HA -0.301 3.869 4.170 0.000 0.000 0.243 137 I C 2.604 178.712 176.117 -0.014 0.000 1.085 137 I CA 1.216 62.509 61.300 -0.011 0.000 1.347 137 I CB -0.366 37.628 38.000 -0.010 0.000 1.044 137 I HN 0.231 nan 8.210 nan 0.000 0.408 138 A N 0.556 123.367 122.820 -0.015 0.000 1.898 138 A HA -0.123 4.198 4.320 0.000 0.000 0.216 138 A C 2.538 180.110 177.584 -0.021 0.000 1.181 138 A CA 1.731 53.758 52.037 -0.018 0.000 0.620 138 A CB -0.800 18.189 19.000 -0.018 0.000 0.819 138 A HN 0.434 nan 8.150 nan 0.000 0.442 139 A N 0.025 122.834 122.820 -0.019 0.000 1.858 139 A HA -0.178 4.142 4.320 0.000 0.000 0.216 139 A C 2.118 179.690 177.584 -0.021 0.000 1.190 139 A CA 1.824 53.849 52.037 -0.020 0.000 0.617 139 A CB -0.504 18.485 19.000 -0.017 0.000 0.827 139 A HN 0.518 nan 8.150 nan 0.000 0.443 140 K N -0.835 119.555 120.400 -0.017 0.000 2.063 140 K HA -0.212 4.108 4.320 0.000 0.000 0.208 140 K C 2.393 178.981 176.600 -0.019 0.000 1.048 140 K CA 1.682 57.959 56.287 -0.016 0.000 0.928 140 K CB -0.223 32.270 32.500 -0.013 0.000 0.713 140 K HN 0.512 nan 8.250 nan 0.000 0.442 141 R N 1.271 121.759 120.500 -0.020 0.000 2.070 141 R HA -0.112 4.228 4.340 0.000 0.000 0.233 141 R C 2.321 178.602 176.300 -0.031 0.000 1.137 141 R CA 1.442 57.528 56.100 -0.024 0.000 0.945 141 R CB -0.346 29.940 30.300 -0.023 0.000 0.845 141 R HN 0.192 nan 8.270 nan 0.000 0.430 142 I N 0.662 121.212 120.570 -0.034 0.000 2.286 142 I HA -0.253 3.917 4.170 0.000 0.000 0.248 142 I C 1.810 177.901 176.117 -0.043 0.000 1.115 142 I CA 1.162 62.436 61.300 -0.043 0.000 1.392 142 I CB 0.091 38.064 38.000 -0.046 0.000 1.065 142 I HN 0.307 nan 8.210 nan 0.000 0.418 143 L N -0.216 120.986 121.223 -0.034 0.000 2.093 143 L HA -0.208 4.132 4.340 0.000 0.000 0.208 143 L C 2.388 179.241 176.870 -0.029 0.000 1.085 143 L CA 0.634 55.456 54.840 -0.030 0.000 0.755 143 L CB -0.530 41.515 42.059 -0.023 0.000 0.904 143 L HN 0.329 nan 8.230 nan 0.000 0.435 144 L N -0.132 121.074 121.223 -0.027 0.000 2.093 144 L HA -0.177 4.163 4.340 0.000 0.000 0.208 144 L C 2.428 179.278 176.870 -0.035 0.000 1.085 144 L CA 1.726 56.551 54.840 -0.025 0.000 0.755 144 L CB -0.530 41.517 42.059 -0.020 0.000 0.904 144 L HN 0.308 nan 8.230 nan 0.000 0.435 145 L N -0.882 120.313 121.223 -0.046 0.000 2.046 145 L HA -0.237 4.103 4.340 0.000 0.000 0.208 145 L C 2.754 179.576 176.870 -0.080 0.000 1.077 145 L CA 1.017 55.816 54.840 -0.068 0.000 0.747 145 L CB -0.521 41.492 42.059 -0.077 0.000 0.896 145 L HN 0.285 nan 8.230 nan 0.000 0.432 146 R N 0.279 120.741 120.500 -0.064 0.000 2.073 146 R HA -0.189 4.151 4.340 0.000 0.000 0.234 146 R C 1.901 178.179 176.300 -0.037 0.000 1.134 146 R CA 1.976 58.043 56.100 -0.056 0.000 0.952 146 R CB -0.133 30.141 30.300 -0.043 0.000 0.850 146 R HN 0.329 nan 8.270 nan 0.000 0.433 147 D N 0.239 120.624 120.400 -0.026 0.000 2.117 147 D HA -0.175 4.465 4.640 0.000 0.000 0.197 147 D C 1.715 178.010 176.300 -0.008 0.000 0.987 147 D CA 1.142 55.136 54.000 -0.011 0.000 0.829 147 D CB -0.115 40.681 40.800 -0.007 0.000 0.961 147 D HN 0.244 nan 8.370 nan 0.000 0.460 148 K N 0.463 120.849 120.400 -0.023 0.000 2.032 148 K HA -0.118 4.202 4.320 0.000 0.000 0.209 148 K C 2.301 178.889 176.600 -0.020 0.000 1.048 148 K CA 0.857 57.132 56.287 -0.021 0.000 0.927 148 K CB -0.142 32.334 32.500 -0.040 0.000 0.712 148 K HN 0.077 nan 8.250 nan 0.000 0.441 149 L N 0.881 122.058 121.223 -0.076 0.000 2.027 149 L HA -0.209 4.131 4.340 0.000 0.000 0.206 149 L C 2.137 179.077 176.870 0.115 0.000 1.074 149 L CA 1.138 55.926 54.840 -0.086 0.000 0.745 149 L CB -0.640 41.252 42.059 -0.278 0.000 0.898 149 L HN 0.252 nan 8.230 nan 0.000 0.433 150 N N 0.431 119.165 118.700 0.055 0.000 2.149 150 N HA -0.174 4.566 4.740 0.000 0.000 0.188 150 N C 1.718 177.270 175.510 0.068 0.000 1.019 150 N CA 1.207 54.302 53.050 0.074 0.000 0.857 150 N CB -0.175 38.337 38.487 0.042 0.000 0.997 150 N HN 0.351 nan 8.380 nan 0.000 0.426 151 K N 0.227 120.658 120.400 0.052 0.000 2.097 151 K HA -0.009 4.311 4.320 0.000 0.000 0.206 151 K C 1.949 178.575 176.600 0.045 0.000 1.049 151 K CA 0.743 57.054 56.287 0.039 0.000 0.933 151 K CB -0.065 32.455 32.500 0.032 0.000 0.717 151 K HN -0.022 nan 8.250 nan 0.000 0.442 152 V N 1.955 121.912 119.914 0.072 0.000 2.307 152 V HA -0.223 3.897 4.120 0.000 0.000 0.245 152 V C 2.259 178.344 176.094 -0.015 0.000 1.045 152 V CA 1.503 63.822 62.300 0.032 0.000 1.024 152 V CB -0.424 31.416 31.823 0.027 0.000 0.651 152 V HN 0.289 nan 8.190 nan 0.000 0.449 153 L N -0.021 121.235 121.223 0.054 0.000 2.079 153 L HA -0.233 4.108 4.340 0.000 0.000 0.210 153 L C 2.725 179.594 176.870 -0.002 0.000 1.081 153 L CA 1.660 56.513 54.840 0.021 0.000 0.752 153 L CB -0.751 41.385 42.059 0.128 0.000 0.896 153 L HN 0.412 nan 8.230 nan 0.000 0.433 154 A N -0.089 122.737 122.820 0.010 0.000 1.858 154 A HA -0.248 4.072 4.320 0.000 0.000 0.216 154 A C 2.121 179.684 177.584 -0.035 0.000 1.190 154 A CA 1.810 53.836 52.037 -0.019 0.000 0.617 154 A CB -0.516 18.481 19.000 -0.004 0.000 0.827 154 A HN 0.437 nan 8.150 nan 0.000 0.443 155 E N -0.787 119.402 120.200 -0.019 0.000 2.058 155 E HA -0.195 4.155 4.350 0.000 0.000 0.194 155 E C 2.343 178.923 176.600 -0.034 0.000 0.997 155 E CA 1.086 57.475 56.400 -0.019 0.000 0.801 155 E CB -0.133 29.569 29.700 0.003 0.000 0.746 155 E HN 0.330 nan 8.360 nan 0.000 0.450 156 R N -0.081 120.390 120.500 -0.047 0.000 2.092 156 R HA -0.068 4.273 4.340 0.000 0.000 0.231 156 R C 2.481 178.741 176.300 -0.067 0.000 1.119 156 R CA 1.754 57.818 56.100 -0.061 0.000 0.970 156 R CB -0.831 29.410 30.300 -0.098 0.000 0.864 156 R HN 0.364 nan 8.270 nan 0.000 0.440 157 T N -4.295 110.211 114.554 -0.080 0.000 3.037 157 T HA 0.219 4.569 4.350 0.000 0.000 0.252 157 T C 1.435 176.046 174.700 -0.148 0.000 1.073 157 T CA 0.877 62.907 62.100 -0.116 0.000 1.091 157 T CB 0.619 69.386 68.868 -0.168 0.000 0.935 157 T HN 0.352 nan 8.240 nan 0.000 0.488 158 G N 0.914 109.641 108.800 -0.122 0.000 2.194 158 G HA2 -0.189 3.771 3.960 0.000 0.000 0.236 158 G HA3 -0.189 3.771 3.960 0.000 0.000 0.236 158 G C -0.051 174.765 174.900 -0.140 0.000 0.987 158 G CA -0.177 44.855 45.100 -0.114 0.000 0.635 158 G HN 0.622 nan 8.290 nan 0.000 0.520 159 Q N 1.482 121.164 119.800 -0.197 0.000 2.288 159 Q HA 0.423 4.764 4.340 0.000 0.000 0.254 159 Q C -2.047 173.895 176.000 -0.097 0.000 0.932 159 Q CA -1.731 53.953 55.803 -0.198 0.000 0.902 159 Q CB 1.491 30.034 28.738 -0.326 0.000 1.203 159 Q HN 0.395 nan 8.270 nan 0.000 0.415 160 P HA -0.030 nan 4.420 nan 0.000 0.272 160 P C 0.792 178.085 177.300 -0.012 0.000 1.230 160 P CA -0.404 62.677 63.100 -0.031 0.000 0.788 160 P CB 0.871 32.558 31.700 -0.022 0.000 0.949 161 L N 2.493 123.715 121.223 -0.002 0.000 2.021 161 L HA -0.218 4.123 4.340 0.000 0.000 0.215 161 L C 2.172 179.053 176.870 0.019 0.000 1.074 161 L CA 2.069 56.916 54.840 0.012 0.000 0.760 161 L CB -1.456 40.609 42.059 0.011 0.000 0.889 161 L HN 0.404 nan 8.230 nan 0.000 0.433 162 E N -1.272 118.937 120.200 0.014 0.000 2.204 162 E HA -0.163 4.187 4.350 0.000 0.000 0.195 162 E C 2.154 178.771 176.600 0.028 0.000 0.990 162 E CA 1.108 57.519 56.400 0.018 0.000 0.821 162 E CB -0.039 29.668 29.700 0.012 0.000 0.750 162 E HN 0.456 nan 8.360 nan 0.000 0.477 163 V N 1.168 121.100 119.914 0.030 0.000 2.346 163 V HA -0.200 3.920 4.120 0.000 0.000 0.244 163 V C 2.119 178.270 176.094 0.095 0.000 1.037 163 V CA 0.914 63.246 62.300 0.053 0.000 1.029 163 V CB -0.176 31.666 31.823 0.032 0.000 0.663 163 V HN 0.283 nan 8.190 nan 0.000 0.454 164 I N 0.291 120.914 120.570 0.088 0.000 2.163 164 I HA -0.279 3.891 4.170 0.000 0.000 0.243 164 I C 2.503 178.675 176.117 0.092 0.000 1.085 164 I CA 1.942 63.319 61.300 0.128 0.000 1.347 164 I CB -1.095 36.961 38.000 0.094 0.000 1.044 164 I HN 0.511 nan 8.210 nan 0.000 0.408 165 E N 0.920 121.155 120.200 0.058 0.000 2.033 165 E HA -0.288 4.062 4.350 0.000 0.000 0.199 165 E C 2.481 179.103 176.600 0.037 0.000 1.011 165 E CA 1.618 58.041 56.400 0.038 0.000 0.815 165 E CB -0.136 29.579 29.700 0.025 0.000 0.755 165 E HN 0.261 nan 8.360 nan 0.000 0.451 166 R N 0.170 120.694 120.500 0.040 0.000 2.096 166 R HA -0.180 4.160 4.340 0.000 0.000 0.240 166 R C 1.589 177.911 176.300 0.037 0.000 1.139 166 R CA 2.088 58.209 56.100 0.035 0.000 0.952 166 R CB -0.144 30.179 30.300 0.039 0.000 0.854 166 R HN 0.231 nan 8.270 nan 0.000 0.436 167 D N -0.860 119.574 120.400 0.057 0.000 2.312 167 D HA -0.080 4.560 4.640 0.000 0.000 0.211 167 D C 1.374 177.674 176.300 -0.000 0.000 0.964 167 D CA 1.524 55.544 54.000 0.034 0.000 0.877 167 D CB 0.122 40.968 40.800 0.078 0.000 0.924 167 D HN 0.448 nan 8.370 nan 0.000 0.515 168 T N -2.940 111.626 114.554 0.021 0.000 3.105 168 T HA 0.058 4.408 4.350 0.000 0.000 0.253 168 T C 1.254 175.962 174.700 0.013 0.000 1.047 168 T CA -0.181 61.929 62.100 0.016 0.000 0.944 168 T CB 0.458 69.350 68.868 0.040 0.000 1.016 168 T HN -0.175 nan 8.240 nan 0.000 0.544 169 D N 1.631 122.035 120.400 0.007 0.000 2.123 169 D HA -0.096 4.544 4.640 0.000 0.000 0.196 169 D C 0.945 177.243 176.300 -0.004 0.000 0.992 169 D CA 1.051 55.051 54.000 -0.001 0.000 0.833 169 D CB 0.324 41.126 40.800 0.003 0.000 0.954 169 D HN 0.196 nan 8.370 nan 0.000 0.455 170 R N 0.379 120.882 120.500 0.004 0.000 2.902 170 R HA 0.299 4.639 4.340 0.000 0.000 0.258 170 R C -0.970 175.335 176.300 0.009 0.000 1.071 170 R CA -0.799 55.309 56.100 0.012 0.000 1.024 170 R CB 0.397 30.710 30.300 0.021 0.000 1.184 170 R HN 0.024 nan 8.270 nan 0.000 0.492 171 D N 1.374 121.787 120.400 0.022 0.000 2.487 171 D HA -0.030 4.610 4.640 0.000 0.000 0.243 171 D C 0.001 176.210 176.300 -0.152 0.000 1.154 171 D CA 0.842 54.792 54.000 -0.083 0.000 0.876 171 D CB 0.182 40.972 40.800 -0.017 0.000 1.161 171 D HN 0.331 nan 8.370 nan 0.000 0.478 172 N N 2.971 121.488 118.700 -0.305 0.000 2.626 172 N HA 0.191 4.931 4.740 0.000 0.000 0.249 172 N C -1.140 174.176 175.510 -0.323 0.000 1.021 172 N CA -0.569 52.351 53.050 -0.216 0.000 0.886 172 N CB 0.376 38.754 38.487 -0.183 0.000 1.149 172 N HN 0.071 nan 8.380 nan 0.000 0.517 173 F N 2.326 122.235 119.950 -0.068 0.000 2.410 173 F HA 0.407 4.934 4.527 0.001 0.000 0.348 173 F C 0.558 176.313 175.800 -0.074 0.000 1.106 173 F CA -0.268 57.692 58.000 -0.067 0.000 1.163 173 F CB 1.198 40.172 39.000 -0.044 0.000 1.129 173 F HN 0.130 nan 8.300 nan 0.000 0.516 174 K N 1.478 121.926 120.400 0.079 0.000 2.426 174 K HA 0.495 4.815 4.320 0.000 0.000 0.251 174 K C -0.461 176.164 176.600 0.042 0.000 0.941 174 K CA -0.958 55.342 56.287 0.022 0.000 0.808 174 K CB 2.175 34.638 32.500 -0.061 0.000 1.265 174 K HN 0.680 nan 8.250 nan 0.000 0.432 175 S N 0.454 116.173 115.700 0.032 0.000 2.640 175 S HA 0.262 4.732 4.470 0.000 0.000 0.262 175 S C 1.286 175.901 174.600 0.026 0.000 1.232 175 S CA -0.072 58.146 58.200 0.030 0.000 0.988 175 S CB 1.019 64.232 63.200 0.022 0.000 1.034 175 S HN 0.694 nan 8.310 nan 0.000 0.569 176 A N 0.541 123.376 122.820 0.026 0.000 1.902 176 A HA -0.041 4.280 4.320 0.000 0.000 0.217 176 A C 2.018 179.619 177.584 0.028 0.000 1.181 176 A CA 1.723 53.776 52.037 0.027 0.000 0.623 176 A CB -1.360 17.656 19.000 0.026 0.000 0.818 176 A HN 0.886 nan 8.150 nan 0.000 0.443 177 E N 0.525 120.741 120.200 0.026 0.000 2.058 177 E HA -0.198 4.153 4.350 0.000 0.000 0.194 177 E C 1.890 178.511 176.600 0.035 0.000 0.997 177 E CA 1.718 58.135 56.400 0.027 0.000 0.801 177 E CB -0.339 29.375 29.700 0.023 0.000 0.746 177 E HN 0.774 nan 8.360 nan 0.000 0.450 178 E N 0.475 120.695 120.200 0.032 0.000 2.110 178 E HA -0.148 4.203 4.350 0.000 0.000 0.193 178 E C 2.105 178.742 176.600 0.061 0.000 0.988 178 E CA 0.900 57.324 56.400 0.039 0.000 0.804 178 E CB -0.200 29.507 29.700 0.012 0.000 0.745 178 E HN 0.296 nan 8.360 nan 0.000 0.458 179 A N 1.413 124.260 122.820 0.045 0.000 1.933 179 A HA -0.167 4.154 4.320 0.000 0.000 0.218 179 A C 2.187 179.825 177.584 0.090 0.000 1.175 179 A CA 1.042 53.118 52.037 0.065 0.000 0.628 179 A CB -0.505 18.517 19.000 0.037 0.000 0.814 179 A HN 0.227 nan 8.150 nan 0.000 0.444 180 L N 0.040 121.297 121.223 0.057 0.000 1.994 180 L HA -0.145 4.195 4.340 0.000 0.000 0.208 180 L C 2.295 179.196 176.870 0.052 0.000 1.071 180 L CA 2.871 57.734 54.840 0.038 0.000 0.745 180 L CB -0.726 41.347 42.059 0.024 0.000 0.892 180 L HN 0.454 nan 8.230 nan 0.000 0.431 181 E N -1.340 118.900 120.200 0.066 0.000 2.171 181 E HA -0.324 4.026 4.350 0.000 0.000 0.197 181 E C 2.056 178.720 176.600 0.105 0.000 0.997 181 E CA 1.649 58.092 56.400 0.071 0.000 0.810 181 E CB -0.579 29.166 29.700 0.076 0.000 0.738 181 E HN 0.647 nan 8.360 nan 0.000 0.467 182 Y N -0.875 119.420 120.300 -0.008 0.000 2.395 182 Y HA 0.127 4.678 4.550 0.000 0.000 0.293 182 Y C 1.593 177.483 175.900 -0.016 0.000 1.123 182 Y CA 1.606 59.700 58.100 -0.009 0.000 1.227 182 Y CB 0.419 38.875 38.460 -0.008 0.000 1.012 182 Y HN 0.187 nan 8.280 nan 0.000 0.552 183 G N -0.936 107.888 108.800 0.039 0.000 2.168 183 G HA2 -0.240 3.720 3.960 0.000 0.000 0.197 183 G HA3 -0.240 3.720 3.960 0.000 0.000 0.197 183 G C 0.897 175.797 174.900 -0.000 0.000 0.997 183 G CA 0.315 45.394 45.100 -0.035 0.000 0.658 183 G HN 0.369 nan 8.290 nan 0.000 0.513 184 L N 0.308 121.576 121.223 0.075 0.000 2.179 184 L HA 0.365 4.705 4.340 0.000 0.000 0.208 184 L C 1.721 178.593 176.870 0.003 0.000 1.096 184 L CA 1.430 56.304 54.840 0.057 0.000 0.779 184 L CB -0.206 41.913 42.059 0.100 0.000 0.922 184 L HN 0.616 nan 8.230 nan 0.000 0.443 185 I N -5.684 114.883 120.570 -0.004 0.000 3.108 185 I HA 0.372 4.542 4.170 0.000 0.000 0.312 185 I C -0.295 175.777 176.117 -0.075 0.000 1.095 185 I CA -0.795 60.476 61.300 -0.048 0.000 1.000 185 I CB 1.894 39.878 38.000 -0.027 0.000 1.229 185 I HN -0.209 nan 8.210 nan 0.000 0.454 186 D N 0.873 121.184 120.400 -0.148 0.000 2.379 186 D HA 0.151 4.791 4.640 0.000 0.000 0.218 186 D C 0.093 176.319 176.300 -0.123 0.000 1.006 186 D CA 0.867 54.776 54.000 -0.152 0.000 0.893 186 D CB 0.981 41.646 40.800 -0.224 0.000 1.019 186 D HN 0.487 nan 8.370 nan 0.000 0.503 187 K N 0.342 120.660 120.400 -0.136 0.000 2.551 187 K HA 0.429 4.749 4.320 0.000 0.000 0.269 187 K C -1.726 174.926 176.600 0.087 0.000 0.949 187 K CA -0.560 55.722 56.287 -0.007 0.000 0.849 187 K CB 2.226 34.753 32.500 0.046 0.000 1.411 187 K HN -0.221 nan 8.250 nan 0.000 0.432 188 I N 4.380 125.003 120.570 0.088 0.000 2.336 188 I HA 0.226 4.396 4.170 0.000 0.000 0.292 188 I C 0.031 176.203 176.117 0.093 0.000 0.991 188 I CA -0.860 60.491 61.300 0.086 0.000 1.227 188 I CB 1.348 39.377 38.000 0.048 0.000 1.366 188 I HN 0.447 nan 8.210 nan 0.000 0.466 189 L N 6.683 127.953 121.223 0.080 0.000 2.382 189 L HA 0.103 4.443 4.340 0.000 0.000 0.259 189 L C 0.677 177.554 176.870 0.011 0.000 1.291 189 L CA -0.240 54.617 54.840 0.028 0.000 1.176 189 L CB -1.015 41.024 42.059 -0.032 0.000 1.373 189 L HN 0.665 nan 8.230 nan 0.000 0.426 190 T N -1.719 112.847 114.554 0.019 0.000 2.869 190 T HA 0.520 4.870 4.350 0.000 0.000 0.295 190 T C 0.627 175.329 174.700 0.004 0.000 0.987 190 T CA 0.458 62.564 62.100 0.011 0.000 1.109 190 T CB 0.866 69.743 68.868 0.016 0.000 0.932 190 T HN 0.830 nan 8.240 nan 0.000 0.518 191 H N 0.000 119.070 119.070 -0.000 0.000 2.539 191 H HA 0.000 4.556 4.556 0.000 0.000 0.296 191 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 191 H CB 0.000 29.762 29.762 0.000 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496