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 3kbr_1_A DATA FIRST_RESID 27 DATA SEQUENCE ESRLDRILES GVLRVATTGD YKPFSYRTEE GGYAGFDVDX AQRLAESLGA DATA SEQUENCE KLVVVPTSWP NLXRDFADDR FDIAXSGISI NLERQRQAYF SIPYLRDGKT DATA SEQUENCE PITLcSEEAR FQTLEQIDQP GVTAIVNPGG TNEKFARANL KKARILVHPD DATA SEQUENCE NVTIFQQIVD GKADLXXTDA IEARLQSRLH PELcAVHPQX PFDFAEKAYL DATA SEQUENCE LPRDEAFKRY VDQWLHIAEQ SGLLRQRXEH WL 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.587 176.600 -0.022 0.000 1.382 27 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 27 E CB 0.000 29.702 29.700 0.003 0.000 0.812 28 S N 0.071 115.757 115.700 -0.023 0.000 2.607 28 S HA 0.467 4.936 4.470 -0.002 0.000 0.303 28 S C 0.624 175.172 174.600 -0.088 0.000 1.086 28 S CA -0.264 57.922 58.200 -0.024 0.000 0.995 28 S CB 1.927 65.146 63.200 0.031 0.000 1.084 28 S HN 0.347 nan 8.310 nan 0.000 0.507 29 R N 1.116 121.529 120.500 -0.145 0.000 2.159 29 R HA -0.078 4.261 4.340 -0.002 0.000 0.237 29 R C 1.877 177.958 176.300 -0.364 0.000 1.131 29 R CA 1.471 57.388 56.100 -0.304 0.000 0.982 29 R CB -0.491 29.529 30.300 -0.468 0.000 0.868 29 R HN 0.677 nan 8.270 nan 0.000 0.453 30 L N 1.399 122.498 121.223 -0.206 0.000 2.013 30 L HA -0.224 4.115 4.340 -0.002 0.000 0.212 30 L C 1.310 178.099 176.870 -0.135 0.000 1.073 30 L CA 2.040 56.819 54.840 -0.102 0.000 0.753 30 L CB -0.547 41.564 42.059 0.087 0.000 0.890 30 L HN 0.185 nan 8.230 nan 0.000 0.432 31 D N -0.754 119.589 120.400 -0.096 0.000 2.144 31 D HA -0.166 4.472 4.640 -0.002 0.000 0.200 31 D C 2.273 178.508 176.300 -0.108 0.000 0.978 31 D CA 1.148 55.098 54.000 -0.084 0.000 0.833 31 D CB -0.109 40.658 40.800 -0.056 0.000 0.961 31 D HN 0.432 nan 8.370 nan 0.000 0.470 32 R N 0.329 120.747 120.500 -0.137 0.000 2.073 32 R HA -0.032 4.307 4.340 -0.002 0.000 0.234 32 R C 2.624 178.831 176.300 -0.155 0.000 1.134 32 R CA 0.648 56.663 56.100 -0.142 0.000 0.952 32 R CB -0.301 29.901 30.300 -0.163 0.000 0.850 32 R HN 0.224 nan 8.270 nan 0.000 0.433 33 I N 0.975 121.423 120.570 -0.204 0.000 2.226 33 I HA -0.295 3.874 4.170 -0.002 0.000 0.245 33 I C 2.246 178.274 176.117 -0.147 0.000 1.100 33 I CA 1.284 62.467 61.300 -0.195 0.000 1.374 33 I CB -0.229 37.617 38.000 -0.256 0.000 1.057 33 I HN 0.140 nan 8.210 nan 0.000 0.413 34 L N 0.106 121.244 121.223 -0.142 0.000 2.083 34 L HA -0.213 4.125 4.340 -0.002 0.000 0.209 34 L C 2.460 179.280 176.870 -0.084 0.000 1.083 34 L CA 1.428 56.202 54.840 -0.110 0.000 0.752 34 L CB -0.478 41.520 42.059 -0.102 0.000 0.899 34 L HN 0.270 nan 8.230 nan 0.000 0.433 35 E N -0.464 119.686 120.200 -0.083 0.000 2.076 35 E HA -0.149 4.200 4.350 -0.002 0.000 0.190 35 E C 2.299 178.859 176.600 -0.067 0.000 0.979 35 E CA 1.370 57.730 56.400 -0.067 0.000 0.807 35 E CB 0.084 29.745 29.700 -0.065 0.000 0.761 35 E HN 0.495 nan 8.360 nan 0.000 0.454 36 S N -0.684 114.968 115.700 -0.081 0.000 2.461 36 S HA 0.048 4.517 4.470 -0.002 0.000 0.228 36 S C 1.697 176.255 174.600 -0.070 0.000 1.005 36 S CA 0.560 58.715 58.200 -0.075 0.000 0.942 36 S CB 0.198 63.345 63.200 -0.087 0.000 0.776 36 S HN 0.342 nan 8.310 nan 0.000 0.514 37 G N 0.380 109.134 108.800 -0.076 0.000 2.198 37 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.260 37 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.260 37 G C -0.106 174.751 174.900 -0.072 0.000 1.025 37 G CA 0.284 45.343 45.100 -0.069 0.000 0.769 37 G HN 0.863 nan 8.290 nan 0.000 0.507 38 V N 0.047 119.910 119.914 -0.085 0.000 2.638 38 V HA 0.701 4.820 4.120 -0.002 0.000 0.306 38 V C -0.228 175.806 176.094 -0.100 0.000 1.052 38 V CA -0.936 61.314 62.300 -0.084 0.000 0.885 38 V CB 1.953 33.730 31.823 -0.077 0.000 0.999 38 V HN 0.483 nan 8.190 nan 0.000 0.424 39 L N 5.774 126.941 121.223 -0.094 0.000 2.298 39 L HA 0.619 4.958 4.340 -0.002 0.000 0.284 39 L C 0.021 176.843 176.870 -0.079 0.000 1.013 39 L CA -0.063 54.721 54.840 -0.093 0.000 0.824 39 L CB 1.177 43.179 42.059 -0.094 0.000 1.221 39 L HN 0.571 nan 8.230 nan 0.000 0.418 40 R N 4.275 124.739 120.500 -0.060 0.000 2.202 40 R HA 0.568 4.907 4.340 -0.002 0.000 0.334 40 R C -1.160 175.137 176.300 -0.006 0.000 1.036 40 R CA -0.532 55.547 56.100 -0.034 0.000 0.878 40 R CB 1.266 31.560 30.300 -0.010 0.000 1.067 40 R HN 0.446 nan 8.270 nan 0.000 0.457 41 V N 2.987 122.854 119.914 -0.078 0.000 2.409 41 V HA 0.428 4.546 4.120 -0.002 0.000 0.291 41 V C 0.153 176.109 176.094 -0.230 0.000 1.020 41 V CA -0.896 61.319 62.300 -0.140 0.000 0.848 41 V CB 1.590 33.300 31.823 -0.189 0.000 0.990 41 V HN 0.876 nan 8.190 nan 0.000 0.430 42 A N 3.715 126.308 122.820 -0.379 0.000 2.327 42 A HA 0.807 5.125 4.320 -0.002 0.000 0.283 42 A C 0.121 177.445 177.584 -0.434 0.000 1.127 42 A CA -0.145 51.587 52.037 -0.507 0.000 0.810 42 A CB 1.124 19.468 19.000 -1.092 0.000 1.066 42 A HN 0.784 nan 8.150 nan 0.000 0.492 43 T N -0.402 113.929 114.554 -0.371 0.000 2.885 43 T HA 0.450 4.798 4.350 -0.002 0.000 0.322 43 T C 1.014 175.591 174.700 -0.206 0.000 1.387 43 T CA 0.285 62.217 62.100 -0.280 0.000 1.041 43 T CB 1.263 69.980 68.868 -0.252 0.000 1.287 43 T HN 1.042 nan 8.240 nan 0.000 0.491 44 T N -0.127 114.338 114.554 -0.149 0.000 3.031 44 T HA 0.319 4.668 4.350 -0.002 0.000 0.254 44 T C 1.786 176.582 174.700 0.161 0.000 1.060 44 T CA 1.205 63.238 62.100 -0.111 0.000 1.135 44 T CB -0.406 68.248 68.868 -0.357 0.000 0.896 44 T HN 1.705 nan 8.240 nan 0.000 0.472 45 G N 2.933 111.903 108.800 0.284 0.000 2.168 45 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.257 45 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.257 45 G C 0.243 175.322 174.900 0.297 0.000 0.997 45 G CA 0.606 45.905 45.100 0.333 0.000 0.708 45 G HN 0.838 nan 8.290 nan 0.000 0.520 46 D N -1.585 119.032 120.400 0.362 0.000 2.571 46 D HA 0.206 4.845 4.640 -0.002 0.000 0.239 46 D C 0.178 176.771 176.300 0.489 0.000 1.267 46 D CA -0.650 53.573 54.000 0.372 0.000 0.823 46 D CB -0.340 40.658 40.800 0.331 0.000 1.056 46 D HN 0.560 nan 8.370 nan 0.000 0.494 47 Y N 0.916 121.449 120.300 0.387 0.000 2.529 47 Y HA 0.203 4.751 4.550 -0.003 0.000 0.319 47 Y C -0.400 175.737 175.900 0.395 0.000 1.063 47 Y CA -1.124 57.220 58.100 0.406 0.000 1.178 47 Y CB 0.446 39.221 38.460 0.525 0.000 1.123 47 Y HN -0.232 nan 8.280 nan 0.000 0.625 48 K N 4.177 124.855 120.400 0.464 0.000 2.489 48 K HA 0.058 4.376 4.320 -0.002 0.000 0.278 48 K C -1.882 174.785 176.600 0.111 0.000 1.000 48 K CA -0.823 55.589 56.287 0.208 0.000 1.012 48 K CB 0.830 33.277 32.500 -0.089 0.000 0.903 48 K HN 0.265 nan 8.250 nan 0.000 0.485 49 P HA 0.029 nan 4.420 nan 0.000 0.261 49 P C 0.270 177.461 177.300 -0.181 0.000 1.268 49 P CA 0.378 63.404 63.100 -0.123 0.000 0.833 49 P CB 0.200 31.778 31.700 -0.204 0.000 1.231 50 F N 0.318 120.244 119.950 -0.040 0.000 2.187 50 F HA 0.111 4.637 4.527 -0.002 0.000 0.295 50 F C 1.352 177.165 175.800 0.022 0.000 1.091 50 F CA 0.945 58.936 58.000 -0.014 0.000 1.308 50 F CB -0.341 38.596 39.000 -0.104 0.000 1.030 50 F HN -0.107 nan 8.300 nan 0.000 0.487 51 S N -0.695 115.210 115.700 0.343 0.000 2.653 51 S HA 0.491 4.960 4.470 -0.002 0.000 0.268 51 S C -1.364 173.469 174.600 0.389 0.000 1.153 51 S CA -0.622 57.740 58.200 0.271 0.000 1.036 51 S CB -0.050 63.316 63.200 0.277 0.000 1.103 51 S HN 0.248 nan 8.310 nan 0.000 0.466 52 Y N 1.639 122.044 120.300 0.175 0.000 2.689 52 Y HA 0.792 5.341 4.550 -0.002 0.000 0.333 52 Y C -0.992 174.938 175.900 0.050 0.000 1.190 52 Y CA -1.467 56.719 58.100 0.143 0.000 1.063 52 Y CB 0.657 39.200 38.460 0.139 0.000 1.294 52 Y HN 0.371 nan 8.280 nan 0.000 0.466 53 R N 1.511 122.088 120.500 0.127 0.000 2.407 53 R HA 0.389 4.727 4.340 -0.002 0.000 0.303 53 R C -0.280 176.048 176.300 0.047 0.000 0.981 53 R CA -0.361 55.676 56.100 -0.105 0.000 0.905 53 R CB 1.336 31.555 30.300 -0.135 0.000 1.099 53 R HN 0.979 nan 8.270 nan 0.000 0.459 54 T N -1.870 112.650 114.554 -0.055 0.000 2.788 54 T HA 0.055 4.404 4.350 -0.002 0.000 0.287 54 T C 1.250 175.972 174.700 0.037 0.000 1.007 54 T CA -0.573 61.553 62.100 0.044 0.000 1.005 54 T CB 1.010 69.886 68.868 0.012 0.000 1.012 54 T HN 0.493 nan 8.240 nan 0.000 0.530 55 E N 0.461 120.698 120.200 0.061 0.000 2.160 55 E HA -0.154 4.194 4.350 -0.002 0.000 0.195 55 E C 1.889 178.499 176.600 0.018 0.000 0.991 55 E CA 1.355 57.780 56.400 0.042 0.000 0.810 55 E CB -0.166 29.561 29.700 0.046 0.000 0.742 55 E HN 0.726 nan 8.360 nan 0.000 0.466 56 E N -1.332 118.875 120.200 0.012 0.000 2.481 56 E HA 0.060 4.408 4.350 -0.002 0.000 0.195 56 E C 1.248 177.838 176.600 -0.017 0.000 1.047 56 E CA 0.761 57.163 56.400 0.003 0.000 0.867 56 E CB 0.237 29.943 29.700 0.010 0.000 0.858 56 E HN 0.352 nan 8.360 nan 0.000 0.513 57 G N 0.881 109.654 108.800 -0.045 0.000 2.159 57 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.227 57 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.227 57 G C 0.617 175.422 174.900 -0.158 0.000 0.986 57 G CA -0.056 44.989 45.100 -0.092 0.000 0.651 57 G HN 0.599 nan 8.290 nan 0.000 0.523 58 G N -1.040 107.688 108.800 -0.119 0.000 2.535 58 G HA2 0.584 4.542 3.960 -0.002 0.000 0.282 58 G HA3 0.584 4.542 3.960 -0.002 0.000 0.282 58 G C -0.516 174.226 174.900 -0.264 0.000 1.350 58 G CA -0.787 44.260 45.100 -0.088 0.000 1.039 58 G HN 0.330 nan 8.290 nan 0.000 0.509 59 Y N -1.185 119.065 120.300 -0.083 0.000 2.468 59 Y HA 0.627 5.176 4.550 -0.001 0.000 0.342 59 Y C 0.547 176.305 175.900 -0.236 0.000 1.021 59 Y CA -0.204 57.805 58.100 -0.151 0.000 1.079 59 Y CB 2.455 40.844 38.460 -0.119 0.000 1.226 59 Y HN 0.763 nan 8.280 nan 0.000 0.460 60 A N 1.061 123.684 122.820 -0.329 0.000 2.593 60 A HA 0.957 5.276 4.320 -0.002 0.000 0.290 60 A C -0.383 176.792 177.584 -0.682 0.000 1.126 60 A CA -0.256 51.498 52.037 -0.472 0.000 0.695 60 A CB 1.627 20.317 19.000 -0.515 0.000 1.290 60 A HN 1.468 nan 8.150 nan 0.000 0.414 61 G N -1.615 106.767 108.800 -0.697 0.000 2.347 61 G HA2 0.378 4.336 3.960 -0.002 0.000 0.477 61 G HA3 0.378 4.336 3.960 -0.002 0.000 0.477 61 G C 0.146 174.190 174.900 -1.427 0.000 1.349 61 G CA 0.166 44.680 45.100 -0.976 0.000 1.000 61 G HN 1.887 nan 8.290 nan 0.000 0.605 62 F N 0.523 119.574 119.950 -1.499 0.000 2.126 62 F HA -0.033 4.493 4.527 -0.003 0.000 0.299 62 F C 2.044 177.608 175.800 -0.394 0.000 1.096 62 F CA 2.732 60.072 58.000 -1.101 0.000 1.255 62 F CB 0.152 38.868 39.000 -0.473 0.000 0.997 62 F HN 0.381 nan 8.300 nan 0.000 0.479 63 D N -0.262 120.038 120.400 -0.167 0.000 2.277 63 D HA -0.069 4.569 4.640 -0.002 0.000 0.208 63 D C 2.486 178.648 176.300 -0.231 0.000 0.962 63 D CA 0.995 54.919 54.000 -0.127 0.000 0.865 63 D CB -0.137 40.793 40.800 0.217 0.000 0.939 63 D HN 0.261 nan 8.370 nan 0.000 0.510 64 V N 0.974 120.745 119.914 -0.238 0.000 2.358 64 V HA -0.147 3.972 4.120 -0.002 0.000 0.246 64 V C 1.260 177.245 176.094 -0.183 0.000 1.047 64 V CA 0.859 63.040 62.300 -0.199 0.000 1.035 64 V CB -0.340 31.385 31.823 -0.164 0.000 0.658 64 V HN 0.165 nan 8.190 nan 0.000 0.452 68 Q N 0.549 120.271 119.800 -0.129 0.000 2.135 68 Q HA -0.140 4.198 4.340 -0.002 0.000 0.204 68 Q C 2.096 178.058 176.000 -0.063 0.000 0.981 68 Q CA 1.940 57.694 55.803 -0.082 0.000 0.856 68 Q CB -0.167 28.549 28.738 -0.037 0.000 0.902 68 Q HN 0.681 nan 8.270 nan 0.000 0.425 69 R N 0.005 120.500 120.500 -0.009 0.000 2.075 69 R HA -0.108 4.230 4.340 -0.002 0.000 0.232 69 R C 2.275 178.539 176.300 -0.059 0.000 1.126 69 R CA 0.885 57.041 56.100 0.093 0.000 0.963 69 R CB -0.342 30.133 30.300 0.291 0.000 0.858 69 R HN 0.159 nan 8.270 nan 0.000 0.435 70 L N 0.892 121.858 121.223 -0.429 0.000 2.017 70 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 70 L C 2.234 178.833 176.870 -0.452 0.000 1.073 70 L CA 1.944 56.177 54.840 -1.012 0.000 0.745 70 L CB -0.699 40.492 42.059 -1.447 0.000 0.894 70 L HN 0.129 nan 8.230 nan 0.000 0.432 71 A N -0.604 122.041 122.820 -0.292 0.000 1.883 71 A HA -0.300 4.018 4.320 -0.002 0.000 0.217 71 A C 2.338 179.853 177.584 -0.114 0.000 1.186 71 A CA 1.910 53.842 52.037 -0.174 0.000 0.624 71 A CB -0.870 18.048 19.000 -0.138 0.000 0.822 71 A HN 0.648 nan 8.150 nan 0.000 0.444 72 E N 0.419 120.569 120.200 -0.084 0.000 2.118 72 E HA -0.204 4.145 4.350 -0.002 0.000 0.195 72 E C 2.090 178.687 176.600 -0.005 0.000 0.992 72 E CA 1.713 58.094 56.400 -0.031 0.000 0.804 72 E CB -0.177 29.522 29.700 -0.002 0.000 0.741 72 E HN 0.732 nan 8.360 nan 0.000 0.458 73 S N 0.086 115.784 115.700 -0.002 0.000 2.419 73 S HA -0.107 4.362 4.470 -0.002 0.000 0.233 73 S C 1.757 176.411 174.600 0.090 0.000 1.016 73 S CA 0.785 59.035 58.200 0.083 0.000 0.974 73 S CB -0.222 63.059 63.200 0.136 0.000 0.786 73 S HN 0.347 nan 8.310 nan 0.000 0.492 74 L N 1.067 122.285 121.223 -0.010 0.000 2.628 74 L HA 0.362 4.701 4.340 -0.002 0.000 0.229 74 L C 1.641 178.475 176.870 -0.061 0.000 1.137 74 L CA 0.197 54.992 54.840 -0.076 0.000 0.909 74 L CB -0.420 41.541 42.059 -0.163 0.000 1.137 74 L HN 0.540 nan 8.230 nan 0.000 0.470 75 G N 0.756 109.537 108.800 -0.031 0.000 2.258 75 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.274 75 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.274 75 G C 0.242 175.115 174.900 -0.046 0.000 1.021 75 G CA 0.387 45.469 45.100 -0.030 0.000 0.798 75 G HN 0.518 nan 8.290 nan 0.000 0.507 76 A N -0.598 122.185 122.820 -0.062 0.000 2.340 76 A HA 0.790 5.108 4.320 -0.002 0.000 0.331 76 A C 0.387 177.932 177.584 -0.065 0.000 1.140 76 A CA -0.631 51.364 52.037 -0.071 0.000 0.801 76 A CB 0.969 19.914 19.000 -0.092 0.000 1.234 76 A HN 0.342 nan 8.150 nan 0.000 0.469 77 K N 0.618 120.982 120.400 -0.061 0.000 2.401 77 K HA 0.211 4.530 4.320 -0.002 0.000 0.278 77 K C -0.600 175.958 176.600 -0.070 0.000 1.018 77 K CA -0.289 55.964 56.287 -0.057 0.000 0.981 77 K CB 0.622 33.093 32.500 -0.049 0.000 0.933 77 K HN 0.501 nan 8.250 nan 0.000 0.477 78 L N 4.094 125.274 121.223 -0.072 0.000 2.315 78 L HA 0.144 4.483 4.340 -0.002 0.000 0.283 78 L C -0.995 175.827 176.870 -0.081 0.000 1.089 78 L CA -0.012 54.775 54.840 -0.089 0.000 0.833 78 L CB 0.925 42.927 42.059 -0.096 0.000 1.170 78 L HN 0.274 nan 8.230 nan 0.000 0.442 79 V N 6.522 126.383 119.914 -0.089 0.000 2.350 79 V HA 0.346 4.464 4.120 -0.002 0.000 0.285 79 V C -0.129 175.895 176.094 -0.118 0.000 1.014 79 V CA -0.726 61.523 62.300 -0.084 0.000 0.831 79 V CB 1.658 33.442 31.823 -0.066 0.000 1.000 79 V HN 0.527 nan 8.190 nan 0.000 0.433 80 V N 6.205 126.027 119.914 -0.154 0.000 2.488 80 V HA 0.305 4.424 4.120 -0.002 0.000 0.277 80 V C 0.100 176.053 176.094 -0.235 0.000 1.046 80 V CA -0.277 61.861 62.300 -0.270 0.000 0.986 80 V CB 1.638 33.186 31.823 -0.458 0.000 0.989 80 V HN 0.596 nan 8.190 nan 0.000 0.475 81 V N 7.930 127.711 119.914 -0.222 0.000 2.357 81 V HA 0.344 4.463 4.120 -0.002 0.000 0.284 81 V C -2.302 173.691 176.094 -0.168 0.000 1.018 81 V CA -1.990 60.235 62.300 -0.126 0.000 0.841 81 V CB 1.629 33.442 31.823 -0.017 0.000 0.991 81 V HN 0.750 nan 8.190 nan 0.000 0.437 82 P HA 0.323 nan 4.420 nan 0.000 0.271 82 P C -0.169 177.102 177.300 -0.048 0.000 1.216 82 P CA 0.392 63.459 63.100 -0.055 0.000 0.776 82 P CB 0.881 32.622 31.700 0.068 0.000 0.881 83 T N 0.516 115.013 114.554 -0.095 0.000 2.696 83 T HA 0.702 5.051 4.350 -0.002 0.000 0.291 83 T C -1.151 173.455 174.700 -0.157 0.000 1.095 83 T CA -0.398 61.644 62.100 -0.096 0.000 1.026 83 T CB 0.880 69.673 68.868 -0.124 0.000 1.390 83 T HN 0.423 nan 8.240 nan 0.000 0.513 84 S N -0.843 114.756 115.700 -0.168 0.000 2.651 84 S HA 0.458 4.926 4.470 -0.002 0.000 0.279 84 S C 0.138 174.602 174.600 -0.226 0.000 1.148 84 S CA -0.848 57.225 58.200 -0.212 0.000 0.837 84 S CB 0.715 63.900 63.200 -0.026 0.000 1.138 84 S HN 0.874 nan 8.310 nan 0.000 0.478 85 W N 0.709 122.053 121.300 0.073 0.000 2.355 85 W HA 0.129 4.788 4.660 -0.003 0.000 0.309 85 W C -1.053 175.505 176.519 0.065 0.000 1.206 85 W CA 1.633 59.017 57.345 0.066 0.000 1.284 85 W CB -1.754 27.734 29.460 0.048 0.000 1.145 85 W HN 0.577 nan 8.180 nan 0.000 0.502 86 P HA -0.134 nan 4.420 nan 0.000 0.220 86 P C 0.403 177.779 177.300 0.126 0.000 1.148 86 P CA 1.637 64.835 63.100 0.163 0.000 0.803 86 P CB -0.079 31.695 31.700 0.124 0.000 0.782 87 N N -1.460 117.301 118.700 0.101 0.000 2.236 87 N HA 0.068 4.806 4.740 -0.002 0.000 0.196 87 N C 0.606 176.185 175.510 0.115 0.000 1.114 87 N CA -0.545 52.559 53.050 0.089 0.000 0.859 87 N CB 0.036 38.562 38.487 0.064 0.000 0.982 87 N HN 0.023 nan 8.380 nan 0.000 0.493 91 D N 1.002 121.483 120.400 0.136 0.000 2.144 91 D HA -0.107 4.532 4.640 -0.002 0.000 0.199 91 D C 1.433 177.684 176.300 -0.082 0.000 0.984 91 D CA 1.353 55.418 54.000 0.108 0.000 0.834 91 D CB -0.275 40.695 40.800 0.283 0.000 0.955 91 D HN 0.185 nan 8.370 nan 0.000 0.465 92 F N 1.772 121.653 119.950 -0.114 0.000 2.069 92 F HA -0.200 4.326 4.527 -0.003 0.000 0.298 92 F C 2.206 177.829 175.800 -0.296 0.000 1.113 92 F CA 1.809 59.589 58.000 -0.366 0.000 1.214 92 F CB -0.328 38.662 39.000 -0.017 0.000 0.978 92 F HN -0.046 nan 8.300 nan 0.000 0.474 93 A N -0.328 122.449 122.820 -0.072 0.000 1.972 93 A HA -0.194 4.124 4.320 -0.002 0.000 0.219 93 A C 1.714 179.149 177.584 -0.248 0.000 1.169 93 A CA 1.928 53.875 52.037 -0.150 0.000 0.635 93 A CB -0.933 18.082 19.000 0.026 0.000 0.810 93 A HN 0.467 nan 8.150 nan 0.000 0.446 94 D N -0.707 119.565 120.400 -0.212 0.000 2.363 94 D HA 0.074 4.713 4.640 -0.002 0.000 0.226 94 D C 0.034 176.166 176.300 -0.280 0.000 1.020 94 D CA 0.841 54.723 54.000 -0.196 0.000 0.892 94 D CB -0.173 40.556 40.800 -0.119 0.000 0.900 94 D HN 0.420 nan 8.370 nan 0.000 0.531 95 D N 0.100 120.228 120.400 -0.453 0.000 2.723 95 D HA -0.203 4.436 4.640 -0.002 0.000 0.236 95 D C 0.879 176.933 176.300 -0.410 0.000 1.138 95 D CA 0.281 53.976 54.000 -0.508 0.000 0.676 95 D CB -0.372 40.205 40.800 -0.372 0.000 1.069 95 D HN 0.125 nan 8.370 nan 0.000 0.430 96 R N -0.433 119.804 120.500 -0.437 0.000 2.276 96 R HA 0.120 4.459 4.340 -0.002 0.000 0.203 96 R C 0.911 177.170 176.300 -0.069 0.000 1.017 96 R CA 0.890 56.875 56.100 -0.192 0.000 1.010 96 R CB -0.090 30.187 30.300 -0.038 0.000 0.900 96 R HN 0.460 nan 8.270 nan 0.000 0.469 97 F N -3.437 116.456 119.950 -0.095 0.000 2.711 97 F HA 0.423 4.951 4.527 0.000 0.000 0.313 97 F C 0.152 175.903 175.800 -0.081 0.000 1.141 97 F CA -1.427 56.526 58.000 -0.079 0.000 0.941 97 F CB 0.656 39.629 39.000 -0.045 0.000 1.349 97 F HN -0.378 nan 8.300 nan 0.000 0.464 98 D N 0.569 121.103 120.400 0.224 0.000 2.277 98 D HA 0.240 4.878 4.640 -0.002 0.000 0.209 98 D C -0.017 176.520 176.300 0.394 0.000 0.970 98 D CA 1.391 55.459 54.000 0.114 0.000 0.874 98 D CB 1.415 42.178 40.800 -0.062 0.000 0.982 98 D HN 0.505 nan 8.370 nan 0.000 0.504 99 I N -0.394 120.446 120.570 0.450 0.000 2.842 99 I HA 0.466 4.634 4.170 -0.002 0.000 0.297 99 I C -1.825 174.319 176.117 0.046 0.000 1.380 99 I CA -0.670 60.838 61.300 0.348 0.000 1.018 99 I CB 1.976 40.119 38.000 0.237 0.000 1.311 99 I HN -0.122 nan 8.210 nan 0.000 0.439 103 G N 2.050 110.826 108.800 -0.040 0.000 2.246 103 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.273 103 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.273 103 G C -0.112 174.722 174.900 -0.110 0.000 1.055 103 G CA 0.428 45.045 45.100 -0.806 0.000 0.851 103 G HN 0.691 nan 8.290 nan 0.000 0.500 104 I N 1.064 121.706 120.570 0.120 0.000 2.371 104 I HA 0.265 4.434 4.170 -0.002 0.000 0.290 104 I C 0.879 176.993 176.117 -0.006 0.000 1.028 104 I CA -0.273 61.178 61.300 0.251 0.000 1.345 104 I CB 1.396 39.635 38.000 0.398 0.000 1.407 104 I HN 0.104 nan 8.210 nan 0.000 0.501 105 S N 6.513 122.168 115.700 -0.075 0.000 2.565 105 S HA 0.424 4.893 4.470 -0.002 0.000 0.274 105 S C 0.164 174.549 174.600 -0.359 0.000 1.309 105 S CA -0.543 57.510 58.200 -0.244 0.000 1.043 105 S CB 0.654 63.716 63.200 -0.231 0.000 0.939 105 S HN 0.325 nan 8.310 nan 0.000 0.504 106 I N 4.241 124.408 120.570 -0.672 0.000 2.618 106 I HA 0.089 4.258 4.170 -0.002 0.000 0.284 106 I C 0.254 176.081 176.117 -0.482 0.000 1.146 106 I CA -0.004 60.627 61.300 -1.115 0.000 1.425 106 I CB -0.000 37.446 38.000 -0.924 0.000 1.383 106 I HN 0.687 nan 8.210 nan 0.000 0.562 107 N N 5.420 123.964 118.700 -0.260 0.000 2.610 107 N HA 0.351 5.089 4.740 -0.002 0.000 0.264 107 N C -0.165 175.390 175.510 0.077 0.000 1.348 107 N CA -0.954 52.068 53.050 -0.047 0.000 0.819 107 N CB 1.049 39.538 38.487 0.003 0.000 1.521 107 N HN 0.382 nan 8.380 nan 0.000 0.497 108 L N -0.547 120.719 121.223 0.072 0.000 2.240 108 L HA 0.082 4.420 4.340 -0.002 0.000 0.211 108 L C 2.221 179.156 176.870 0.109 0.000 1.106 108 L CA 0.960 55.858 54.840 0.097 0.000 0.793 108 L CB -0.308 41.793 42.059 0.070 0.000 0.927 108 L HN 0.795 nan 8.230 nan 0.000 0.446 109 E N 0.924 121.183 120.200 0.099 0.000 2.051 109 E HA -0.243 4.106 4.350 -0.002 0.000 0.192 109 E C 2.303 178.966 176.600 0.106 0.000 0.991 109 E CA 1.301 57.757 56.400 0.093 0.000 0.799 109 E CB 0.120 29.870 29.700 0.084 0.000 0.748 109 E HN 0.369 nan 8.360 nan 0.000 0.449 110 R N -0.056 120.536 120.500 0.153 0.000 2.092 110 R HA -0.135 4.203 4.340 -0.002 0.000 0.231 110 R C 2.454 178.816 176.300 0.104 0.000 1.119 110 R CA 1.410 57.592 56.100 0.137 0.000 0.970 110 R CB -0.230 30.247 30.300 0.295 0.000 0.864 110 R HN 0.159 nan 8.270 nan 0.000 0.440 111 Q N 1.014 120.962 119.800 0.246 0.000 2.364 111 Q HA -0.096 4.243 4.340 -0.002 0.000 0.209 111 Q C 1.605 177.686 176.000 0.135 0.000 0.977 111 Q CA 1.293 57.230 55.803 0.223 0.000 0.885 111 Q CB 0.037 28.933 28.738 0.264 0.000 0.941 111 Q HN 0.203 nan 8.270 nan 0.000 0.464 112 R N -0.950 119.609 120.500 0.099 0.000 2.096 112 R HA -0.114 4.224 4.340 -0.002 0.000 0.235 112 R C 1.672 178.014 176.300 0.071 0.000 1.127 112 R CA 1.433 57.582 56.100 0.082 0.000 0.968 112 R CB 0.121 30.462 30.300 0.069 0.000 0.861 112 R HN 0.323 nan 8.270 nan 0.000 0.440 113 Q N -1.521 118.298 119.800 0.031 0.000 2.431 113 Q HA 0.295 4.634 4.340 -0.002 0.000 0.244 113 Q C 0.266 176.260 176.000 -0.010 0.000 0.880 113 Q CA 0.485 56.313 55.803 0.042 0.000 0.954 113 Q CB 1.102 29.876 28.738 0.061 0.000 1.105 113 Q HN 0.167 nan 8.270 nan 0.000 0.558 114 A N -0.256 122.432 122.820 -0.221 0.000 2.347 114 A HA 0.689 5.008 4.320 -0.002 0.000 0.301 114 A C -1.099 176.473 177.584 -0.020 0.000 1.163 114 A CA -0.435 51.373 52.037 -0.382 0.000 0.860 114 A CB 0.884 19.253 19.000 -1.053 0.000 1.367 114 A HN 0.012 nan 8.150 nan 0.000 0.461 115 Y N -1.258 118.936 120.300 -0.177 0.000 2.534 115 Y HA 0.702 5.251 4.550 -0.002 0.000 0.329 115 Y C -0.665 175.048 175.900 -0.311 0.000 1.154 115 Y CA -1.551 56.494 58.100 -0.092 0.000 1.192 115 Y CB 1.257 39.752 38.460 0.059 0.000 1.275 115 Y HN 0.491 nan 8.280 nan 0.000 0.491 116 F N -0.414 119.658 119.950 0.204 0.000 2.546 116 F HA 0.416 4.943 4.527 -0.000 0.000 0.320 116 F C 0.424 176.304 175.800 0.132 0.000 1.076 116 F CA -0.948 57.142 58.000 0.151 0.000 0.928 116 F CB 1.626 40.673 39.000 0.078 0.000 1.189 116 F HN 0.387 nan 8.300 nan 0.000 0.465 117 S N 2.569 118.495 115.700 0.376 0.000 2.606 117 S HA 0.422 4.890 4.470 -0.002 0.000 0.257 117 S C 0.198 174.925 174.600 0.212 0.000 1.327 117 S CA -0.955 57.416 58.200 0.283 0.000 0.984 117 S CB 0.193 63.619 63.200 0.378 0.000 0.941 117 S HN 0.594 nan 8.310 nan 0.000 0.576 118 I N -1.406 119.260 120.570 0.159 0.000 3.045 118 I HA 0.302 4.470 4.170 -0.002 0.000 0.288 118 I C -2.288 173.887 176.117 0.097 0.000 1.238 118 I CA -1.732 59.633 61.300 0.108 0.000 1.396 118 I CB -0.410 37.649 38.000 0.098 0.000 1.355 118 I HN 0.398 nan 8.210 nan 0.000 0.601 119 P HA 0.115 nan 4.420 nan 0.000 0.277 119 P C -0.946 176.366 177.300 0.020 0.000 1.240 119 P CA 0.045 63.112 63.100 -0.055 0.000 0.798 119 P CB 0.630 32.269 31.700 -0.100 0.000 0.979 120 Y N 0.361 120.602 120.300 -0.098 0.000 2.453 120 Y HA 0.647 5.195 4.550 -0.003 0.000 0.247 120 Y C -0.319 175.565 175.900 -0.027 0.000 1.124 120 Y CA -0.699 57.380 58.100 -0.035 0.000 1.243 120 Y CB 0.471 38.940 38.460 0.015 0.000 1.213 120 Y HN 0.091 nan 8.280 nan 0.000 0.523 121 L N 1.291 122.304 121.223 -0.349 0.000 2.549 121 L HA 0.537 4.876 4.340 -0.002 0.000 0.259 121 L C -1.474 175.246 176.870 -0.249 0.000 0.934 121 L CA -1.352 53.342 54.840 -0.244 0.000 0.865 121 L CB 2.153 44.054 42.059 -0.264 0.000 1.352 121 L HN 0.104 nan 8.230 nan 0.000 0.410 122 R N 2.851 123.267 120.500 -0.139 0.000 2.297 122 R HA 0.579 4.918 4.340 -0.002 0.000 0.308 122 R C -1.061 175.148 176.300 -0.152 0.000 1.029 122 R CA -0.422 55.593 56.100 -0.141 0.000 0.929 122 R CB 1.380 31.687 30.300 0.012 0.000 1.046 122 R HN 0.768 nan 8.270 nan 0.000 0.461 123 D N 0.170 120.421 120.400 -0.249 0.000 3.603 123 D HA 0.671 5.310 4.640 -0.002 0.000 0.280 123 D C -0.989 175.180 176.300 -0.218 0.000 1.435 123 D CA 0.023 53.915 54.000 -0.179 0.000 1.005 123 D CB 1.787 42.486 40.800 -0.167 0.000 1.321 123 D HN 0.546 nan 8.370 nan 0.000 0.639 124 G N 0.051 108.732 108.800 -0.198 0.000 2.316 124 G HA2 0.253 4.211 3.960 -0.002 0.000 0.468 124 G HA3 0.253 4.211 3.960 -0.002 0.000 0.468 124 G C -1.507 173.297 174.900 -0.159 0.000 1.523 124 G CA -0.906 44.088 45.100 -0.176 0.000 0.972 124 G HN 0.305 nan 8.290 nan 0.000 0.667 125 K N 0.070 120.319 120.400 -0.251 0.000 2.258 125 K HA 0.735 5.053 4.320 -0.002 0.000 0.264 125 K C 0.082 176.581 176.600 -0.169 0.000 1.007 125 K CA -0.077 55.995 56.287 -0.359 0.000 0.941 125 K CB 1.502 33.442 32.500 -0.933 0.000 0.966 125 K HN 0.753 nan 8.250 nan 0.000 0.480 126 T N 1.729 116.133 114.554 -0.249 0.000 2.942 126 T HA 0.368 4.716 4.350 -0.002 0.000 0.327 126 T C -2.877 171.580 174.700 -0.406 0.000 1.360 126 T CA -1.537 60.337 62.100 -0.376 0.000 1.055 126 T CB 1.586 70.345 68.868 -0.181 0.000 1.261 126 T HN 0.145 nan 8.240 nan 0.000 0.485 127 P HA 0.409 nan 4.420 nan 0.000 0.271 127 P C -0.946 176.238 177.300 -0.193 0.000 1.216 127 P CA -0.281 62.604 63.100 -0.357 0.000 0.776 127 P CB 0.382 31.853 31.700 -0.381 0.000 0.881 128 I N 1.915 122.416 120.570 -0.114 0.000 2.433 128 I HA 0.591 4.760 4.170 -0.002 0.000 0.292 128 I C -0.460 175.631 176.117 -0.044 0.000 1.001 128 I CA -0.045 61.228 61.300 -0.045 0.000 1.119 128 I CB 1.648 39.662 38.000 0.022 0.000 1.289 128 I HN 0.278 nan 8.210 nan 0.000 0.438 129 T N 6.079 120.625 114.554 -0.013 0.000 2.731 129 T HA 0.447 4.796 4.350 -0.002 0.000 0.300 129 T C -0.922 173.804 174.700 0.043 0.000 1.283 129 T CA -0.686 61.420 62.100 0.009 0.000 1.005 129 T CB 1.023 69.940 68.868 0.082 0.000 1.420 129 T HN 0.461 nan 8.240 nan 0.000 0.503 130 L N 2.205 123.468 121.223 0.067 0.000 2.490 130 L HA 0.100 4.439 4.340 -0.002 0.000 0.274 130 L C 1.860 178.764 176.870 0.057 0.000 1.201 130 L CA -0.546 54.328 54.840 0.057 0.000 0.869 130 L CB 0.321 42.416 42.059 0.061 0.000 1.123 130 L HN 0.864 nan 8.230 nan 0.000 0.484 131 c N 0.404 119.026 118.600 0.038 0.000 2.403 131 c HA -0.180 4.388 4.570 -0.002 0.000 0.277 131 c C 2.822 176.925 174.090 0.023 0.000 1.248 131 c CA 1.260 57.607 56.329 0.031 0.000 1.762 131 c CB -1.016 41.510 42.510 0.027 0.000 2.014 131 c HN 1.045 nan 8.230 nan 0.000 0.486 132 S N 0.621 116.334 115.700 0.023 0.000 2.474 132 S HA -0.074 4.394 4.470 -0.002 0.000 0.235 132 S C 1.114 175.712 174.600 -0.002 0.000 0.997 132 S CA 1.162 59.368 58.200 0.009 0.000 0.949 132 S CB -0.302 62.904 63.200 0.010 0.000 0.766 132 S HN 0.658 nan 8.310 nan 0.000 0.517 133 E N 0.795 121.007 120.200 0.020 0.000 2.538 133 E HA 0.201 4.550 4.350 -0.002 0.000 0.207 133 E C 1.296 177.878 176.600 -0.031 0.000 1.002 133 E CA -0.010 56.383 56.400 -0.011 0.000 0.952 133 E CB -0.049 29.716 29.700 0.110 0.000 1.031 133 E HN 0.785 nan 8.360 nan 0.000 0.476 134 E N 1.631 121.832 120.200 0.001 0.000 2.097 134 E HA -0.207 4.142 4.350 -0.002 0.000 0.196 134 E C 1.800 178.363 176.600 -0.062 0.000 1.000 134 E CA 1.417 57.813 56.400 -0.006 0.000 0.804 134 E CB 0.089 29.769 29.700 -0.032 0.000 0.740 134 E HN 0.192 nan 8.360 nan 0.000 0.454 135 A N 0.858 123.623 122.820 -0.092 0.000 2.070 135 A HA -0.129 4.190 4.320 -0.002 0.000 0.220 135 A C 2.009 179.496 177.584 -0.161 0.000 1.159 135 A CA 1.057 53.033 52.037 -0.101 0.000 0.656 135 A CB -0.343 18.608 19.000 -0.082 0.000 0.800 135 A HN 0.186 nan 8.150 nan 0.000 0.453 136 R N -1.948 118.362 120.500 -0.316 0.000 2.240 136 R HA 0.092 4.431 4.340 -0.002 0.000 0.203 136 R C -0.353 175.590 176.300 -0.594 0.000 1.011 136 R CA 0.607 56.369 56.100 -0.563 0.000 1.007 136 R CB -0.064 29.683 30.300 -0.922 0.000 0.911 136 R HN 0.592 nan 8.270 nan 0.000 0.468 137 F N 0.313 120.255 119.950 -0.013 0.000 2.679 137 F HA 0.257 4.783 4.527 -0.002 0.000 0.354 137 F C 1.225 177.025 175.800 0.000 0.000 1.423 137 F CA -0.610 57.387 58.000 -0.005 0.000 1.141 137 F CB 0.927 39.906 39.000 -0.035 0.000 1.168 137 F HN -0.227 nan 8.300 nan 0.000 0.530 138 Q N 0.262 120.154 119.800 0.154 0.000 2.250 138 Q HA 0.066 4.405 4.340 -0.002 0.000 0.200 138 Q C 1.015 177.192 176.000 0.296 0.000 0.941 138 Q CA 0.826 56.717 55.803 0.148 0.000 0.872 138 Q CB 0.442 29.224 28.738 0.073 0.000 0.965 138 Q HN 0.459 nan 8.270 nan 0.000 0.480 139 T N -3.040 111.688 114.554 0.290 0.000 2.907 139 T HA 0.354 4.703 4.350 -0.002 0.000 0.292 139 T C 0.935 175.816 174.700 0.302 0.000 1.043 139 T CA -0.801 61.468 62.100 0.281 0.000 1.003 139 T CB 1.300 70.242 68.868 0.122 0.000 1.084 139 T HN -0.204 nan 8.240 nan 0.000 0.483 140 L N 0.904 122.239 121.223 0.187 0.000 2.081 140 L HA -0.080 4.258 4.340 -0.002 0.000 0.212 140 L C 2.578 179.514 176.870 0.110 0.000 1.080 140 L CA 2.087 57.017 54.840 0.150 0.000 0.754 140 L CB -1.343 40.706 42.059 -0.016 0.000 0.893 140 L HN 0.999 nan 8.230 nan 0.000 0.433 141 E N -0.670 119.574 120.200 0.073 0.000 2.077 141 E HA -0.239 4.109 4.350 -0.002 0.000 0.193 141 E C 2.132 178.780 176.600 0.081 0.000 0.989 141 E CA 1.134 57.567 56.400 0.056 0.000 0.800 141 E CB 0.088 29.807 29.700 0.031 0.000 0.746 141 E HN 0.541 nan 8.360 nan 0.000 0.452 142 Q N -0.110 119.757 119.800 0.111 0.000 2.119 142 Q HA -0.103 4.236 4.340 -0.002 0.000 0.201 142 Q C 2.240 178.367 176.000 0.211 0.000 0.972 142 Q CA 1.249 57.125 55.803 0.122 0.000 0.847 142 Q CB 0.063 28.865 28.738 0.106 0.000 0.903 142 Q HN 0.420 nan 8.270 nan 0.000 0.433 143 I N 0.344 121.071 120.570 0.261 0.000 2.406 143 I HA -0.142 4.026 4.170 -0.002 0.000 0.249 143 I C 0.820 177.028 176.117 0.152 0.000 1.122 143 I CA 0.458 61.921 61.300 0.272 0.000 1.431 143 I CB 0.091 38.222 38.000 0.219 0.000 1.087 143 I HN 0.038 nan 8.210 nan 0.000 0.424 144 D N 2.241 122.709 120.400 0.112 0.000 2.608 144 D HA 0.080 4.718 4.640 -0.002 0.000 0.224 144 D C -0.342 175.992 176.300 0.056 0.000 1.123 144 D CA 0.231 54.269 54.000 0.063 0.000 1.030 144 D CB 0.033 40.855 40.800 0.038 0.000 1.093 144 D HN 0.102 nan 8.370 nan 0.000 0.497 145 Q N 1.195 121.035 119.800 0.068 0.000 2.397 145 Q HA 0.286 4.625 4.340 -0.002 0.000 0.275 145 Q C -1.852 174.176 176.000 0.046 0.000 1.090 145 Q CA -1.901 53.936 55.803 0.057 0.000 0.809 145 Q CB 1.705 30.487 28.738 0.074 0.000 1.362 145 Q HN 0.028 nan 8.270 nan 0.000 0.431 146 P HA -0.174 nan 4.420 nan 0.000 0.216 146 P C 1.005 178.322 177.300 0.029 0.000 1.154 146 P CA 1.806 64.920 63.100 0.024 0.000 0.865 146 P CB 0.181 31.892 31.700 0.019 0.000 0.789 147 G N -1.353 107.470 108.800 0.039 0.000 2.848 147 G HA2 0.070 4.028 3.960 -0.002 0.000 0.208 147 G HA3 0.070 4.028 3.960 -0.002 0.000 0.208 147 G C 0.281 175.216 174.900 0.058 0.000 1.152 147 G CA 0.047 45.174 45.100 0.044 0.000 0.789 147 G HN 0.181 nan 8.290 nan 0.000 0.531 148 V N 0.544 120.496 119.914 0.063 0.000 2.539 148 V HA 0.492 4.610 4.120 -0.002 0.000 0.292 148 V C -0.038 176.056 176.094 -0.000 0.000 1.045 148 V CA -0.374 61.961 62.300 0.058 0.000 0.945 148 V CB 1.804 33.682 31.823 0.091 0.000 0.993 148 V HN 0.029 nan 8.190 nan 0.000 0.464 149 T N 3.820 118.352 114.554 -0.037 0.000 2.809 149 T HA 0.656 5.004 4.350 -0.002 0.000 0.284 149 T C -0.177 174.460 174.700 -0.106 0.000 0.992 149 T CA -0.260 61.807 62.100 -0.055 0.000 0.957 149 T CB 1.392 70.236 68.868 -0.041 0.000 0.942 149 T HN 0.907 nan 8.240 nan 0.000 0.439 150 A N 4.125 126.890 122.820 -0.092 0.000 2.271 150 A HA 0.750 5.069 4.320 -0.002 0.000 0.317 150 A C -0.185 177.346 177.584 -0.089 0.000 1.245 150 A CA -0.698 51.273 52.037 -0.110 0.000 0.857 150 A CB 0.310 19.263 19.000 -0.078 0.000 1.175 150 A HN 0.939 nan 8.150 nan 0.000 0.512 151 I N 3.030 123.530 120.570 -0.117 0.000 2.499 151 I HA 0.626 4.795 4.170 -0.002 0.000 0.296 151 I C -0.793 175.251 176.117 -0.121 0.000 0.992 151 I CA -0.405 60.825 61.300 -0.117 0.000 1.297 151 I CB 1.420 39.317 38.000 -0.171 0.000 1.410 151 I HN 0.456 nan 8.210 nan 0.000 0.507 152 V N 7.125 126.986 119.914 -0.088 0.000 3.087 152 V HA 0.423 4.541 4.120 -0.002 0.000 0.306 152 V C -1.138 174.920 176.094 -0.061 0.000 1.187 152 V CA -0.799 61.450 62.300 -0.085 0.000 0.999 152 V CB 2.452 34.250 31.823 -0.042 0.000 1.049 152 V HN 0.907 nan 8.190 nan 0.000 0.431 153 N N 4.419 123.071 118.700 -0.079 0.000 2.515 153 N HA 0.528 5.267 4.740 -0.002 0.000 0.279 153 N C -2.999 172.497 175.510 -0.022 0.000 1.164 153 N CA -1.680 51.344 53.050 -0.043 0.000 0.982 153 N CB 1.182 39.630 38.487 -0.065 0.000 1.170 153 N HN 0.359 nan 8.380 nan 0.000 0.474 154 P HA 0.256 nan 4.420 nan 0.000 0.284 154 P C 0.684 178.002 177.300 0.030 0.000 1.253 154 P CA 0.244 63.351 63.100 0.011 0.000 0.800 154 P CB 0.867 32.573 31.700 0.010 0.000 0.961 155 G N 0.979 109.799 108.800 0.034 0.000 2.143 155 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.248 155 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.248 155 G C 0.395 175.340 174.900 0.075 0.000 0.991 155 G CA -0.035 45.099 45.100 0.057 0.000 0.689 155 G HN 0.916 nan 8.290 nan 0.000 0.522 156 G N -1.727 107.099 108.800 0.043 0.000 3.251 156 G HA2 0.719 4.677 3.960 -0.002 0.000 0.248 156 G HA3 0.719 4.677 3.960 -0.002 0.000 0.248 156 G C 1.081 175.982 174.900 0.001 0.000 1.320 156 G CA 0.896 46.013 45.100 0.029 0.000 0.982 156 G HN 0.989 nan 8.290 nan 0.000 0.575 157 T N -1.548 112.974 114.554 -0.053 0.000 2.985 157 T HA -0.051 4.298 4.350 -0.002 0.000 0.266 157 T C 1.781 176.479 174.700 -0.004 0.000 1.076 157 T CA 1.303 63.388 62.100 -0.024 0.000 1.135 157 T CB -0.145 68.680 68.868 -0.071 0.000 0.890 157 T HN 0.234 nan 8.240 nan 0.000 0.480 158 N N 1.799 120.458 118.700 -0.069 0.000 2.084 158 N HA -0.087 4.652 4.740 -0.002 0.000 0.190 158 N C 1.845 177.384 175.510 0.048 0.000 1.030 158 N CA 1.624 54.654 53.050 -0.034 0.000 0.849 158 N CB -0.426 37.997 38.487 -0.107 0.000 1.012 158 N HN 0.732 nan 8.380 nan 0.000 0.423 159 E N 0.951 121.162 120.200 0.019 0.000 2.072 159 E HA -0.176 4.172 4.350 -0.002 0.000 0.191 159 E C 1.867 178.498 176.600 0.052 0.000 0.985 159 E CA 1.027 57.445 56.400 0.030 0.000 0.801 159 E CB 0.057 29.766 29.700 0.015 0.000 0.750 159 E HN 0.245 nan 8.360 nan 0.000 0.452 160 K N -0.283 120.154 120.400 0.062 0.000 2.057 160 K HA -0.190 4.129 4.320 -0.002 0.000 0.207 160 K C 1.994 178.641 176.600 0.079 0.000 1.049 160 K CA 1.440 57.764 56.287 0.061 0.000 0.931 160 K CB -0.319 32.221 32.500 0.065 0.000 0.714 160 K HN 0.163 nan 8.250 nan 0.000 0.440 161 F N 1.053 120.995 119.950 -0.013 0.000 2.134 161 F HA -0.123 4.402 4.527 -0.003 0.000 0.299 161 F C 2.011 177.816 175.800 0.009 0.000 1.097 161 F CA 1.482 59.481 58.000 -0.000 0.000 1.264 161 F CB -0.366 38.636 39.000 0.002 0.000 1.001 161 F HN 0.112 nan 8.300 nan 0.000 0.479 162 A N 0.794 123.706 122.820 0.153 0.000 1.877 162 A HA -0.192 4.127 4.320 -0.002 0.000 0.216 162 A C 2.308 179.866 177.584 -0.042 0.000 1.186 162 A CA 1.743 53.814 52.037 0.056 0.000 0.620 162 A CB -0.720 18.321 19.000 0.069 0.000 0.822 162 A HN 0.443 nan 8.150 nan 0.000 0.443 163 R N -0.650 119.833 120.500 -0.029 0.000 2.189 163 R HA 0.020 4.358 4.340 -0.002 0.000 0.223 163 R C 2.194 178.450 176.300 -0.074 0.000 1.092 163 R CA 0.952 57.028 56.100 -0.039 0.000 0.989 163 R CB -0.323 29.967 30.300 -0.017 0.000 0.876 163 R HN 0.516 nan 8.270 nan 0.000 0.457 164 A N 0.832 123.580 122.820 -0.121 0.000 2.072 164 A HA -0.040 4.279 4.320 -0.002 0.000 0.216 164 A C 1.199 178.658 177.584 -0.208 0.000 1.156 164 A CA 0.966 52.912 52.037 -0.152 0.000 0.701 164 A CB -0.013 18.887 19.000 -0.166 0.000 0.816 164 A HN 0.307 nan 8.150 nan 0.000 0.458 165 N N -1.442 117.092 118.700 -0.276 0.000 2.171 165 N HA 0.326 5.065 4.740 -0.002 0.000 0.212 165 N C -0.780 174.647 175.510 -0.138 0.000 1.184 165 N CA -0.009 52.874 53.050 -0.277 0.000 0.888 165 N CB 0.810 38.984 38.487 -0.521 0.000 1.038 165 N HN 0.256 nan 8.380 nan 0.000 0.517 166 L N 0.970 122.137 121.223 -0.094 0.000 2.345 166 L HA 0.457 4.796 4.340 -0.002 0.000 0.274 166 L C 0.296 177.145 176.870 -0.034 0.000 0.999 166 L CA -0.538 54.278 54.840 -0.041 0.000 0.849 166 L CB 1.570 43.618 42.059 -0.019 0.000 1.220 166 L HN -0.107 nan 8.230 nan 0.000 0.422 167 K N 1.495 121.880 120.400 -0.026 0.000 2.354 167 K HA 0.192 4.510 4.320 -0.002 0.000 0.194 167 K C 0.893 177.487 176.600 -0.009 0.000 1.038 167 K CA 0.389 56.664 56.287 -0.020 0.000 1.052 167 K CB 0.815 33.301 32.500 -0.022 0.000 0.861 167 K HN 0.489 nan 8.250 nan 0.000 0.535 168 K N 0.276 120.674 120.400 -0.003 0.000 2.380 168 K HA 0.265 4.583 4.320 -0.002 0.000 0.200 168 K C 0.721 177.326 176.600 0.008 0.000 1.201 168 K CA 0.116 56.406 56.287 0.004 0.000 0.916 168 K CB 0.497 33.004 32.500 0.011 0.000 1.187 168 K HN -0.029 nan 8.250 nan 0.000 0.498 169 A N 2.294 125.120 122.820 0.010 0.000 2.466 169 A HA 0.094 4.413 4.320 -0.002 0.000 0.238 169 A C -0.063 177.520 177.584 -0.002 0.000 1.074 169 A CA -0.002 52.041 52.037 0.009 0.000 0.774 169 A CB 0.079 19.084 19.000 0.008 0.000 1.015 169 A HN 0.285 nan 8.150 nan 0.000 0.498 170 R N 0.970 121.468 120.500 -0.005 0.000 2.438 170 R HA 0.425 4.763 4.340 -0.002 0.000 0.287 170 R C -0.986 175.303 176.300 -0.018 0.000 1.077 170 R CA -0.054 56.040 56.100 -0.009 0.000 1.034 170 R CB 0.142 30.437 30.300 -0.008 0.000 0.993 170 R HN 0.630 nan 8.270 nan 0.000 0.459 171 I N 5.896 126.457 120.570 -0.015 0.000 2.330 171 I HA 0.182 4.350 4.170 -0.002 0.000 0.289 171 I C -0.781 175.327 176.117 -0.015 0.000 1.001 171 I CA -0.940 60.350 61.300 -0.017 0.000 1.193 171 I CB 1.583 39.576 38.000 -0.011 0.000 1.345 171 I HN 0.462 nan 8.210 nan 0.000 0.461 172 L N 8.940 130.150 121.223 -0.021 0.000 2.276 172 L HA 0.452 4.791 4.340 -0.002 0.000 0.286 172 L C -0.504 176.366 176.870 -0.000 0.000 1.024 172 L CA -0.314 54.520 54.840 -0.010 0.000 0.826 172 L CB 1.328 43.377 42.059 -0.016 0.000 1.211 172 L HN 0.270 nan 8.230 nan 0.000 0.422 173 V N 5.181 125.100 119.914 0.009 0.000 2.432 173 V HA 0.256 4.374 4.120 -0.002 0.000 0.271 173 V C -0.526 175.593 176.094 0.042 0.000 1.046 173 V CA -0.413 61.895 62.300 0.014 0.000 0.945 173 V CB 0.709 32.532 31.823 0.000 0.000 0.992 173 V HN 0.835 nan 8.190 nan 0.000 0.471 174 H N 6.909 125.941 119.070 -0.064 0.000 2.800 174 H HA 0.431 4.985 4.556 -0.003 0.000 0.322 174 H C -2.258 173.034 175.328 -0.059 0.000 0.979 174 H CA -1.671 54.338 56.048 -0.066 0.000 1.277 174 H CB 2.463 32.168 29.762 -0.095 0.000 1.484 174 H HN 0.353 nan 8.280 nan 0.000 0.512 175 P HA -0.054 nan 4.420 nan 0.000 0.222 175 P C -0.090 177.135 177.300 -0.124 0.000 1.153 175 P CA 0.713 63.721 63.100 -0.154 0.000 0.798 175 P CB 0.301 31.914 31.700 -0.145 0.000 0.796 176 D N -0.060 120.180 120.400 -0.267 0.000 2.422 176 D HA 0.029 4.668 4.640 -0.002 0.000 0.227 176 D C 0.817 177.222 176.300 0.175 0.000 1.190 176 D CA -0.078 53.905 54.000 -0.029 0.000 0.905 176 D CB -0.465 40.317 40.800 -0.030 0.000 1.034 176 D HN -0.192 nan 8.370 nan 0.000 0.507 177 N N 2.556 121.323 118.700 0.112 0.000 2.364 177 N HA -0.110 4.628 4.740 -0.002 0.000 0.183 177 N C 1.679 177.262 175.510 0.123 0.000 1.022 177 N CA 0.404 53.512 53.050 0.097 0.000 0.883 177 N CB 0.253 38.793 38.487 0.088 0.000 0.965 177 N HN 0.295 nan 8.380 nan 0.000 0.438 178 V N 0.615 120.609 119.914 0.133 0.000 2.626 178 V HA -0.129 3.989 4.120 -0.002 0.000 0.252 178 V C 2.045 178.225 176.094 0.143 0.000 1.067 178 V CA 2.057 64.440 62.300 0.139 0.000 1.081 178 V CB -0.678 31.212 31.823 0.112 0.000 0.686 178 V HN 0.505 nan 8.190 nan 0.000 0.468 179 T N -3.720 110.916 114.554 0.137 0.000 3.044 179 T HA 0.234 4.583 4.350 -0.002 0.000 0.260 179 T C 1.663 176.286 174.700 -0.129 0.000 1.019 179 T CA 0.096 62.242 62.100 0.076 0.000 0.921 179 T CB 0.134 69.084 68.868 0.137 0.000 1.053 179 T HN 0.307 nan 8.240 nan 0.000 0.533 180 I N 0.201 120.646 120.570 -0.208 0.000 2.226 180 I HA -0.064 4.104 4.170 -0.002 0.000 0.245 180 I C 1.557 177.348 176.117 -0.544 0.000 1.100 180 I CA 1.548 62.503 61.300 -0.576 0.000 1.374 180 I CB -0.077 37.630 38.000 -0.489 0.000 1.057 180 I HN 0.176 nan 8.210 nan 0.000 0.413 181 F N 0.419 120.259 119.950 -0.183 0.000 2.325 181 F HA -0.172 4.354 4.527 -0.003 0.000 0.299 181 F C 2.496 178.104 175.800 -0.321 0.000 1.090 181 F CA 0.977 58.842 58.000 -0.225 0.000 1.392 181 F CB -0.691 38.205 39.000 -0.173 0.000 1.053 181 F HN 0.148 nan 8.300 nan 0.000 0.521 182 Q N 0.392 120.109 119.800 -0.138 0.000 2.291 182 Q HA -0.151 4.188 4.340 -0.002 0.000 0.205 182 Q C 1.901 177.810 176.000 -0.150 0.000 0.970 182 Q CA 1.234 56.936 55.803 -0.168 0.000 0.876 182 Q CB -0.289 28.408 28.738 -0.069 0.000 0.935 182 Q HN 0.284 nan 8.270 nan 0.000 0.455 183 Q N -0.337 119.339 119.800 -0.207 0.000 2.224 183 Q HA -0.056 4.282 4.340 -0.002 0.000 0.203 183 Q C 2.029 177.944 176.000 -0.142 0.000 0.970 183 Q CA 1.018 56.706 55.803 -0.193 0.000 0.865 183 Q CB -0.081 28.472 28.738 -0.308 0.000 0.922 183 Q HN 0.513 nan 8.270 nan 0.000 0.445 184 I N -0.129 120.355 120.570 -0.144 0.000 2.163 184 I HA -0.212 3.957 4.170 -0.002 0.000 0.240 184 I C 2.244 178.318 176.117 -0.071 0.000 1.081 184 I CA 0.730 61.970 61.300 -0.099 0.000 1.353 184 I CB -0.393 37.561 38.000 -0.077 0.000 1.054 184 I HN -0.057 nan 8.210 nan 0.000 0.407 185 V N 0.840 120.702 119.914 -0.087 0.000 2.392 185 V HA -0.297 3.821 4.120 -0.002 0.000 0.249 185 V C 1.653 177.721 176.094 -0.042 0.000 1.059 185 V CA 1.952 64.214 62.300 -0.064 0.000 1.051 185 V CB -0.704 31.064 31.823 -0.092 0.000 0.658 185 V HN 0.402 nan 8.190 nan 0.000 0.455 186 D N -0.195 120.174 120.400 -0.052 0.000 2.363 186 D HA 0.167 4.806 4.640 -0.002 0.000 0.226 186 D C 1.774 178.058 176.300 -0.026 0.000 1.020 186 D CA 1.082 55.062 54.000 -0.033 0.000 0.892 186 D CB 0.182 40.961 40.800 -0.035 0.000 0.900 186 D HN 0.537 nan 8.370 nan 0.000 0.531 187 G N 0.825 109.607 108.800 -0.031 0.000 2.157 187 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.248 187 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.248 187 G C 1.284 176.170 174.900 -0.023 0.000 0.979 187 G CA 0.466 45.555 45.100 -0.019 0.000 0.650 187 G HN 0.246 nan 8.290 nan 0.000 0.529 188 K N 0.174 120.550 120.400 -0.040 0.000 2.366 188 K HA 0.594 4.913 4.320 -0.002 0.000 0.198 188 K C 1.208 177.777 176.600 -0.050 0.000 1.044 188 K CA 1.410 57.674 56.287 -0.039 0.000 0.973 188 K CB 0.230 32.702 32.500 -0.046 0.000 0.767 188 K HN 1.129 nan 8.250 nan 0.000 0.475 189 A N -0.548 122.232 122.820 -0.068 0.000 2.606 189 A HA 0.361 4.680 4.320 -0.002 0.000 0.293 189 A C -0.622 176.909 177.584 -0.088 0.000 1.082 189 A CA -0.719 51.268 52.037 -0.084 0.000 0.685 189 A CB 1.035 19.965 19.000 -0.117 0.000 1.284 189 A HN -0.006 nan 8.150 nan 0.000 0.408 190 D N -0.328 119.999 120.400 -0.122 0.000 2.240 190 D HA 0.194 4.832 4.640 -0.002 0.000 0.206 190 D C 0.672 176.808 176.300 -0.274 0.000 0.963 190 D CA 1.944 55.849 54.000 -0.158 0.000 0.863 190 D CB 0.203 40.876 40.800 -0.212 0.000 0.973 190 D HN 0.628 nan 8.370 nan 0.000 0.501 195 D N 1.473 121.794 120.400 -0.131 0.000 2.525 195 D HA 0.343 4.981 4.640 -0.002 0.000 0.235 195 D C 1.352 177.639 176.300 -0.021 0.000 1.137 195 D CA 0.902 54.859 54.000 -0.071 0.000 0.868 195 D CB 0.985 41.813 40.800 0.048 0.000 1.180 195 D HN 0.711 nan 8.370 nan 0.000 0.465 196 A N 3.377 126.177 122.820 -0.033 0.000 1.908 196 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 196 A C 2.157 179.751 177.584 0.017 0.000 1.181 196 A CA 1.077 53.104 52.037 -0.017 0.000 0.627 196 A CB -0.610 18.381 19.000 -0.015 0.000 0.818 196 A HN 0.736 nan 8.150 nan 0.000 0.445 197 I N -0.719 119.890 120.570 0.064 0.000 2.286 197 I HA -0.257 3.911 4.170 -0.002 0.000 0.248 197 I C 2.388 178.564 176.117 0.099 0.000 1.115 197 I CA 2.148 63.496 61.300 0.080 0.000 1.392 197 I CB -0.134 37.946 38.000 0.133 0.000 1.065 197 I HN 0.598 nan 8.210 nan 0.000 0.418 198 E N 0.682 120.984 120.200 0.169 0.000 2.072 198 E HA -0.224 4.125 4.350 -0.002 0.000 0.191 198 E C 2.188 178.765 176.600 -0.039 0.000 0.985 198 E CA 1.135 57.605 56.400 0.117 0.000 0.801 198 E CB -0.148 29.625 29.700 0.122 0.000 0.750 198 E HN 0.601 nan 8.360 nan 0.000 0.452 199 A N 1.275 124.079 122.820 -0.027 0.000 1.908 199 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 199 A C 2.193 179.730 177.584 -0.078 0.000 1.181 199 A CA 1.773 53.772 52.037 -0.064 0.000 0.627 199 A CB -0.573 18.403 19.000 -0.040 0.000 0.818 199 A HN 0.203 nan 8.150 nan 0.000 0.445 200 R N -0.711 119.761 120.500 -0.046 0.000 2.073 200 R HA -0.060 4.279 4.340 -0.002 0.000 0.234 200 R C 2.171 178.429 176.300 -0.071 0.000 1.134 200 R CA 1.588 57.661 56.100 -0.044 0.000 0.952 200 R CB -0.423 29.858 30.300 -0.032 0.000 0.850 200 R HN 0.572 nan 8.270 nan 0.000 0.433 201 L N 0.319 121.493 121.223 -0.081 0.000 2.056 201 L HA -0.203 4.135 4.340 -0.002 0.000 0.207 201 L C 2.013 178.791 176.870 -0.154 0.000 1.078 201 L CA 1.468 56.247 54.840 -0.101 0.000 0.749 201 L CB -0.215 41.800 42.059 -0.073 0.000 0.901 201 L HN 0.260 nan 8.230 nan 0.000 0.433 202 Q N -0.051 119.606 119.800 -0.238 0.000 2.170 202 Q HA -0.160 4.178 4.340 -0.002 0.000 0.203 202 Q C 2.431 178.343 176.000 -0.147 0.000 0.976 202 Q CA 1.707 57.314 55.803 -0.327 0.000 0.858 202 Q CB -0.397 27.839 28.738 -0.837 0.000 0.907 202 Q HN 0.769 nan 8.270 nan 0.000 0.433 203 S N -0.371 115.262 115.700 -0.113 0.000 2.481 203 S HA -0.057 4.411 4.470 -0.002 0.000 0.231 203 S C 1.875 176.448 174.600 -0.045 0.000 0.996 203 S CA 0.639 58.814 58.200 -0.043 0.000 0.942 203 S CB 0.037 63.220 63.200 -0.027 0.000 0.768 203 S HN 0.144 nan 8.310 nan 0.000 0.520 204 R N 0.738 121.188 120.500 -0.082 0.000 2.080 204 R HA 0.389 4.728 4.340 -0.002 0.000 0.222 204 R C 2.217 178.437 176.300 -0.132 0.000 1.107 204 R CA 0.847 56.894 56.100 -0.090 0.000 0.980 204 R CB -0.551 29.693 30.300 -0.092 0.000 0.879 204 R HN 0.383 nan 8.270 nan 0.000 0.439 205 L N -0.174 120.928 121.223 -0.203 0.000 2.191 205 L HA -0.132 4.206 4.340 -0.002 0.000 0.212 205 L C 0.299 176.844 176.870 -0.541 0.000 1.103 205 L CA 0.926 55.540 54.840 -0.376 0.000 0.769 205 L CB -0.039 41.739 42.059 -0.469 0.000 0.908 205 L HN 0.302 nan 8.230 nan 0.000 0.438 206 H N -1.726 117.300 119.070 -0.074 0.000 2.716 206 H HA 0.202 4.756 4.556 -0.003 0.000 0.260 206 H C -1.873 173.432 175.328 -0.039 0.000 1.280 206 H CA -1.742 54.278 56.048 -0.047 0.000 1.506 206 H CB 0.990 30.727 29.762 -0.042 0.000 1.514 206 H HN -0.074 nan 8.280 nan 0.000 0.502 207 P HA -0.202 nan 4.420 nan 0.000 0.220 207 P C 1.555 178.879 177.300 0.040 0.000 1.144 207 P CA 1.149 64.264 63.100 0.024 0.000 0.800 207 P CB 0.361 32.065 31.700 0.007 0.000 0.772 208 E N -0.574 119.664 120.200 0.063 0.000 2.209 208 E HA -0.136 4.212 4.350 -0.002 0.000 0.196 208 E C 0.574 177.199 176.600 0.041 0.000 0.993 208 E CA 0.789 57.219 56.400 0.050 0.000 0.819 208 E CB -0.581 29.152 29.700 0.054 0.000 0.745 208 E HN 0.307 nan 8.360 nan 0.000 0.477 209 L N 0.385 121.639 121.223 0.051 0.000 2.334 209 L HA 0.408 4.746 4.340 -0.002 0.000 0.272 209 L C -0.469 176.416 176.870 0.026 0.000 1.020 209 L CA -0.961 53.899 54.840 0.033 0.000 0.812 209 L CB 1.974 44.050 42.059 0.028 0.000 1.264 209 L HN 0.027 nan 8.230 nan 0.000 0.439 210 c N 1.307 119.921 118.600 0.022 0.000 2.626 210 c HA 0.719 5.288 4.570 -0.002 0.000 0.310 210 c C 0.335 174.433 174.090 0.014 0.000 1.191 210 c CA -0.917 55.428 56.329 0.027 0.000 1.517 210 c CB 1.580 44.112 42.510 0.037 0.000 2.102 210 c HN 0.852 nan 8.230 nan 0.000 0.479 211 A N 2.670 125.507 122.820 0.030 0.000 2.354 211 A HA 0.556 4.875 4.320 -0.002 0.000 0.281 211 A C -0.046 177.553 177.584 0.025 0.000 1.174 211 A CA -0.065 51.981 52.037 0.017 0.000 0.828 211 A CB 0.164 19.181 19.000 0.028 0.000 1.099 211 A HN 0.786 nan 8.150 nan 0.000 0.516 212 V N 3.643 123.511 119.914 -0.077 0.000 2.740 212 V HA 0.204 4.322 4.120 -0.002 0.000 0.303 212 V C 0.230 176.264 176.094 -0.100 0.000 1.054 212 V CA 0.535 62.728 62.300 -0.179 0.000 1.106 212 V CB 0.467 32.184 31.823 -0.175 0.000 0.957 212 V HN 1.083 nan 8.190 nan 0.000 0.486 213 H N 2.518 121.594 119.070 0.010 0.000 2.538 213 H HA 0.582 5.137 4.556 -0.003 0.000 0.239 213 H C -2.799 172.560 175.328 0.053 0.000 1.401 213 H CA -2.012 54.053 56.048 0.029 0.000 1.499 213 H CB -0.303 29.468 29.762 0.015 0.000 1.624 213 H HN 0.438 nan 8.280 nan 0.000 0.524 214 P HA 0.071 nan 4.420 nan 0.000 0.274 214 P C 0.582 177.963 177.300 0.135 0.000 1.260 214 P CA -0.627 62.546 63.100 0.122 0.000 0.793 214 P CB 0.784 32.578 31.700 0.157 0.000 1.048 218 F N 0.953 120.944 119.950 0.068 0.000 2.317 218 F HA 0.232 4.757 4.527 -0.003 0.000 0.293 218 F C 0.334 176.202 175.800 0.113 0.000 1.085 218 F CA 1.231 59.279 58.000 0.080 0.000 1.390 218 F CB 0.526 39.561 39.000 0.059 0.000 1.077 218 F HN 0.463 nan 8.300 nan 0.000 0.517 219 D N -1.532 119.005 120.400 0.227 0.000 2.717 219 D HA 0.194 4.833 4.640 -0.002 0.000 0.223 219 D C -1.909 174.494 176.300 0.171 0.000 1.240 219 D CA -0.494 53.610 54.000 0.173 0.000 0.801 219 D CB 1.141 42.045 40.800 0.173 0.000 1.556 219 D HN -0.118 nan 8.370 nan 0.000 0.462 220 F N 2.462 122.424 119.950 0.019 0.000 2.469 220 F HA 0.852 5.377 4.527 -0.003 0.000 0.332 220 F C -1.128 174.649 175.800 -0.039 0.000 1.103 220 F CA -0.178 57.815 58.000 -0.012 0.000 0.979 220 F CB 1.472 40.462 39.000 -0.017 0.000 1.137 220 F HN 0.551 nan 8.300 nan 0.000 0.463 221 A N 4.464 126.627 122.820 -1.095 0.000 2.610 221 A HA 0.674 4.992 4.320 -0.002 0.000 0.291 221 A C -1.652 175.305 177.584 -1.045 0.000 1.086 221 A CA -0.856 50.588 52.037 -0.989 0.000 0.677 221 A CB 1.501 20.221 19.000 -0.466 0.000 1.278 221 A HN 0.761 nan 8.150 nan 0.000 0.414 222 E N 0.847 120.605 120.200 -0.737 0.000 2.256 222 E HA 0.466 4.814 4.350 -0.002 0.000 0.267 222 E C -0.954 175.343 176.600 -0.504 0.000 0.892 222 E CA -1.065 55.013 56.400 -0.536 0.000 0.775 222 E CB 1.692 31.168 29.700 -0.374 0.000 1.207 222 E HN 0.382 nan 8.360 nan 0.000 0.420 223 K N 1.129 121.182 120.400 -0.578 0.000 2.143 223 K HA 0.744 5.063 4.320 -0.002 0.000 0.272 223 K C -0.594 175.514 176.600 -0.820 0.000 1.001 223 K CA -0.435 55.417 56.287 -0.724 0.000 0.915 223 K CB 1.644 33.557 32.500 -0.978 0.000 1.047 223 K HN 0.603 nan 8.250 nan 0.000 0.458 224 A N 1.984 124.539 122.820 -0.441 0.000 2.557 224 A HA 0.632 4.950 4.320 -0.002 0.000 0.292 224 A C -1.818 175.845 177.584 0.132 0.000 1.139 224 A CA -0.758 51.198 52.037 -0.136 0.000 0.665 224 A CB 0.708 19.695 19.000 -0.021 0.000 1.285 224 A HN 0.461 nan 8.150 nan 0.000 0.433 225 Y N -0.300 120.298 120.300 0.496 0.000 2.342 225 Y HA 0.562 5.110 4.550 -0.003 0.000 0.334 225 Y C 0.155 176.250 175.900 0.326 0.000 1.067 225 Y CA -0.900 57.423 58.100 0.372 0.000 1.128 225 Y CB 1.323 39.947 38.460 0.273 0.000 1.200 225 Y HN 0.564 nan 8.280 nan 0.000 0.464 226 L N 4.837 126.275 121.223 0.357 0.000 2.360 226 L HA 0.420 4.759 4.340 -0.002 0.000 0.276 226 L C -1.039 175.951 176.870 0.199 0.000 1.121 226 L CA 0.289 55.153 54.840 0.040 0.000 0.845 226 L CB -0.117 41.950 42.059 0.013 0.000 1.143 226 L HN 0.561 nan 8.230 nan 0.000 0.452 227 L N 6.902 128.214 121.223 0.148 0.000 2.341 227 L HA 0.661 4.999 4.340 -0.002 0.000 0.267 227 L C -2.156 174.958 176.870 0.406 0.000 1.009 227 L CA -2.017 53.029 54.840 0.342 0.000 0.819 227 L CB 2.222 44.478 42.059 0.329 0.000 1.323 227 L HN 0.500 nan 8.230 nan 0.000 0.425 228 P HA 0.076 nan 4.420 nan 0.000 0.273 228 P C -0.946 176.326 177.300 -0.047 0.000 1.250 228 P CA -0.464 62.789 63.100 0.255 0.000 0.793 228 P CB 0.494 32.214 31.700 0.033 0.000 1.011 229 R N 1.354 121.682 120.500 -0.287 0.000 2.853 229 R HA 0.145 4.484 4.340 -0.002 0.000 0.238 229 R C 0.114 176.200 176.300 -0.358 0.000 1.538 229 R CA 0.415 56.015 56.100 -0.833 0.000 1.166 229 R CB -0.641 29.329 30.300 -0.551 0.000 1.201 229 R HN 0.426 nan 8.270 nan 0.000 0.606 230 D N 1.696 122.025 120.400 -0.119 0.000 2.479 230 D HA 0.041 4.679 4.640 -0.002 0.000 0.246 230 D C 0.441 176.913 176.300 0.287 0.000 1.336 230 D CA -0.282 53.785 54.000 0.113 0.000 0.967 230 D CB 1.174 42.063 40.800 0.149 0.000 1.275 230 D HN 0.172 nan 8.370 nan 0.000 0.577 231 E N 2.242 122.599 120.200 0.261 0.000 2.051 231 E HA -0.131 4.218 4.350 -0.002 0.000 0.192 231 E C 1.749 178.487 176.600 0.229 0.000 0.991 231 E CA 1.206 57.769 56.400 0.272 0.000 0.799 231 E CB -0.270 29.547 29.700 0.195 0.000 0.748 231 E HN 0.572 nan 8.360 nan 0.000 0.449 232 A N 0.768 123.711 122.820 0.205 0.000 1.930 232 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 232 A C 2.047 179.803 177.584 0.286 0.000 1.175 232 A CA 1.038 53.197 52.037 0.204 0.000 0.627 232 A CB -0.649 18.445 19.000 0.158 0.000 0.815 232 A HN 0.224 nan 8.150 nan 0.000 0.443 233 F N 0.809 120.837 119.950 0.130 0.000 2.163 233 F HA -0.052 4.473 4.527 -0.004 0.000 0.297 233 F C 2.119 178.049 175.800 0.217 0.000 1.094 233 F CA 1.807 59.891 58.000 0.139 0.000 1.290 233 F CB -0.289 38.759 39.000 0.081 0.000 1.017 233 F HN 0.247 nan 8.300 nan 0.000 0.483 234 K N 0.276 120.787 120.400 0.185 0.000 2.063 234 K HA -0.187 4.131 4.320 -0.002 0.000 0.208 234 K C 2.279 178.934 176.600 0.093 0.000 1.048 234 K CA 1.560 57.913 56.287 0.110 0.000 0.928 234 K CB -0.179 32.464 32.500 0.239 0.000 0.713 234 K HN 0.202 nan 8.250 nan 0.000 0.442 235 R N -0.754 119.825 120.500 0.133 0.000 2.096 235 R HA -0.176 4.163 4.340 -0.002 0.000 0.235 235 R C 2.324 178.692 176.300 0.114 0.000 1.127 235 R CA 1.637 57.802 56.100 0.107 0.000 0.968 235 R CB -0.486 29.880 30.300 0.108 0.000 0.861 235 R HN 0.374 nan 8.270 nan 0.000 0.440 236 Y N 1.263 121.590 120.300 0.045 0.000 2.133 236 Y HA -0.223 4.326 4.550 -0.003 0.000 0.287 236 Y C 2.243 178.174 175.900 0.052 0.000 1.134 236 Y CA 1.376 59.508 58.100 0.052 0.000 1.133 236 Y CB -0.177 38.322 38.460 0.065 0.000 0.987 236 Y HN -0.261 nan 8.280 nan 0.000 0.502 237 V N 0.640 120.622 119.914 0.114 0.000 2.332 237 V HA -0.315 3.804 4.120 -0.002 0.000 0.248 237 V C 1.910 178.155 176.094 0.253 0.000 1.055 237 V CA 2.235 64.612 62.300 0.130 0.000 1.038 237 V CB -0.666 31.096 31.823 -0.100 0.000 0.651 237 V HN 0.428 nan 8.190 nan 0.000 0.450 238 D N -0.674 119.813 120.400 0.145 0.000 2.144 238 D HA -0.183 4.456 4.640 -0.002 0.000 0.199 238 D C 2.206 178.570 176.300 0.106 0.000 0.984 238 D CA 1.238 55.319 54.000 0.135 0.000 0.834 238 D CB -0.184 40.663 40.800 0.079 0.000 0.955 238 D HN 0.413 nan 8.370 nan 0.000 0.465 239 Q N -0.504 119.321 119.800 0.042 0.000 2.079 239 Q HA -0.125 4.213 4.340 -0.002 0.000 0.200 239 Q C 1.867 177.886 176.000 0.033 0.000 0.974 239 Q CA 1.324 57.135 55.803 0.013 0.000 0.840 239 Q CB -0.454 28.238 28.738 -0.078 0.000 0.898 239 Q HN 0.474 nan 8.270 nan 0.000 0.430 240 W N -0.317 120.860 121.300 -0.206 0.000 2.358 240 W HA -0.179 4.480 4.660 -0.003 0.000 0.303 240 W C 1.488 177.989 176.519 -0.029 0.000 1.208 240 W CA 1.257 58.505 57.345 -0.162 0.000 1.274 240 W CB -0.490 28.854 29.460 -0.192 0.000 1.138 240 W HN 0.300 nan 8.180 nan 0.000 0.515 241 L N 0.554 121.661 121.223 -0.193 0.000 2.156 241 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 241 L C 2.530 179.263 176.870 -0.228 0.000 1.095 241 L CA 2.643 57.204 54.840 -0.464 0.000 0.770 241 L CB -1.513 40.528 42.059 -0.030 0.000 0.914 241 L HN 0.266 nan 8.230 nan 0.000 0.439 242 H N -0.730 118.253 119.070 -0.144 0.000 2.357 242 H HA -0.101 4.454 4.556 -0.002 0.000 0.301 242 H C 2.132 177.390 175.328 -0.117 0.000 1.082 242 H CA 2.254 58.247 56.048 -0.093 0.000 1.342 242 H CB -0.124 29.611 29.762 -0.046 0.000 1.389 242 H HN 0.392 nan 8.280 nan 0.000 0.511 243 I N 0.205 120.660 120.570 -0.191 0.000 2.226 243 I HA -0.257 3.911 4.170 -0.002 0.000 0.245 243 I C 2.702 178.661 176.117 -0.263 0.000 1.100 243 I CA 1.025 62.191 61.300 -0.223 0.000 1.374 243 I CB -0.474 37.459 38.000 -0.112 0.000 1.057 243 I HN 0.453 nan 8.210 nan 0.000 0.413 244 A N 0.275 122.886 122.820 -0.348 0.000 1.877 244 A HA -0.286 4.032 4.320 -0.002 0.000 0.216 244 A C 2.299 179.755 177.584 -0.213 0.000 1.186 244 A CA 2.100 53.942 52.037 -0.324 0.000 0.620 244 A CB -0.669 18.008 19.000 -0.538 0.000 0.822 244 A HN 0.508 nan 8.150 nan 0.000 0.443 245 E N -0.900 119.170 120.200 -0.217 0.000 2.031 245 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 245 E C 2.129 178.631 176.600 -0.163 0.000 0.994 245 E CA 1.343 57.658 56.400 -0.141 0.000 0.800 245 E CB -0.125 29.516 29.700 -0.098 0.000 0.752 245 E HN 0.535 nan 8.360 nan 0.000 0.447 246 Q N 0.033 119.666 119.800 -0.279 0.000 2.230 246 Q HA -0.081 4.257 4.340 -0.002 0.000 0.202 246 Q C 2.340 178.252 176.000 -0.145 0.000 0.963 246 Q CA 1.447 57.108 55.803 -0.237 0.000 0.866 246 Q CB -0.044 28.470 28.738 -0.374 0.000 0.931 246 Q HN 0.344 nan 8.270 nan 0.000 0.452 247 S N -1.140 114.475 115.700 -0.141 0.000 2.522 247 S HA 0.107 4.575 4.470 -0.002 0.000 0.227 247 S C 1.505 176.069 174.600 -0.060 0.000 0.986 247 S CA 0.915 59.062 58.200 -0.088 0.000 0.929 247 S CB 0.127 63.277 63.200 -0.084 0.000 0.769 247 S HN 0.468 nan 8.310 nan 0.000 0.529 248 G N 0.697 109.461 108.800 -0.060 0.000 2.175 248 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.244 248 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.244 248 G C 0.524 175.417 174.900 -0.012 0.000 0.982 248 G CA 0.363 45.446 45.100 -0.028 0.000 0.641 248 G HN 0.663 nan 8.290 nan 0.000 0.527 249 L N 0.421 121.626 121.223 -0.030 0.000 2.046 249 L HA 0.238 4.576 4.340 -0.002 0.000 0.208 249 L C 2.516 179.405 176.870 0.031 0.000 1.077 249 L CA 2.886 57.719 54.840 -0.011 0.000 0.747 249 L CB -0.499 41.533 42.059 -0.045 0.000 0.896 249 L HN 0.419 nan 8.230 nan 0.000 0.432 250 L N 0.032 121.264 121.223 0.014 0.000 2.012 250 L HA -0.220 4.118 4.340 -0.002 0.000 0.210 250 L C 2.791 179.764 176.870 0.172 0.000 1.073 250 L CA 2.219 57.121 54.840 0.104 0.000 0.748 250 L CB -0.771 41.327 42.059 0.064 0.000 0.891 250 L HN 0.415 nan 8.230 nan 0.000 0.431 251 R N -1.074 119.483 120.500 0.095 0.000 2.105 251 R HA -0.194 4.145 4.340 -0.002 0.000 0.239 251 R C 2.301 178.665 176.300 0.107 0.000 1.135 251 R CA 1.802 57.953 56.100 0.085 0.000 0.967 251 R CB -0.267 30.058 30.300 0.042 0.000 0.861 251 R HN 0.570 nan 8.270 nan 0.000 0.442 252 Q N -0.042 119.816 119.800 0.098 0.000 2.061 252 Q HA -0.138 4.201 4.340 -0.002 0.000 0.204 252 Q C 0.525 176.632 176.000 0.179 0.000 0.984 252 Q CA 1.132 56.995 55.803 0.101 0.000 0.846 252 Q CB -0.005 28.769 28.738 0.061 0.000 0.902 252 Q HN 0.184 nan 8.270 nan 0.000 0.421 256 H N -0.279 118.807 119.070 0.027 0.000 2.333 256 H HA -0.042 4.512 4.556 -0.003 0.000 0.302 256 H C 1.388 176.634 175.328 -0.135 0.000 1.075 256 H CA 2.215 58.200 56.048 -0.105 0.000 1.348 256 H CB 0.117 29.761 29.762 -0.197 0.000 1.393 256 H HN 0.147 nan 8.280 nan 0.000 0.509 257 W N -0.031 121.319 121.300 0.084 0.000 2.574 257 W HA 0.227 4.887 4.660 -0.002 0.000 0.282 257 W C 0.454 176.906 176.519 -0.112 0.000 1.197 257 W CA -0.165 57.189 57.345 0.016 0.000 1.376 257 W CB 0.361 29.952 29.460 0.218 0.000 1.091 257 W HN -0.008 nan 8.180 nan 0.000 0.569 258 L N 0.000 121.275 121.223 0.086 0.000 2.949 258 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 258 L CA 0.000 54.787 54.840 -0.088 0.000 0.813 258 L CB 0.000 41.931 42.059 -0.213 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502