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 3doz_1_B DATA FIRST_RESID 10 DATA SEQUENCE SQFFIEHILQ ILPHRYPMLL VDRITELQAN QKIVAYKNIT FNEDVFNGHF DATA SEQUENCE PNKPIFPGVL IVEGMAQSGG FLAFTSLWGF DPEIAKTKIV YFMTIDKVKF DATA SEQUENCE RIPVTPGDRL EYHLEVLKHK GMIWQVGGTA QVDGKVVAEA ELKAMIAERE 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.541 174.600 -0.099 0.000 1.055 10 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 10 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 11 Q N 0.838 120.387 119.800 -0.419 0.000 2.327 11 Q HA 0.646 5.003 4.340 0.028 0.000 0.270 11 Q C -1.918 173.688 176.000 -0.657 0.000 1.022 11 Q CA -0.581 55.003 55.803 -0.365 0.000 0.773 11 Q CB 0.688 29.257 28.738 -0.282 0.000 1.251 11 Q HN 0.300 nan 8.270 nan 0.000 0.457 12 F N 3.253 122.954 119.950 -0.416 0.000 2.482 12 F HA 0.535 5.076 4.527 0.024 0.000 0.331 12 F C -0.504 175.077 175.800 -0.364 0.000 1.115 12 F CA -0.733 57.050 58.000 -0.362 0.000 0.955 12 F CB 0.946 39.819 39.000 -0.212 0.000 1.136 12 F HN 0.437 nan 8.300 nan 0.000 0.452 13 F N 2.025 122.193 119.950 0.364 0.000 2.375 13 F HA 0.325 4.866 4.527 0.023 0.000 0.317 13 F C 1.612 177.490 175.800 0.130 0.000 1.124 13 F CA -0.639 57.470 58.000 0.182 0.000 1.050 13 F CB 0.313 39.393 39.000 0.134 0.000 1.314 13 F HN 0.395 nan 8.300 nan 0.000 0.511 14 I N 1.238 121.933 120.570 0.210 0.000 2.181 14 I HA -0.344 3.843 4.170 0.028 0.000 0.247 14 I C 1.927 178.105 176.117 0.103 0.000 1.081 14 I CA 1.880 63.239 61.300 0.099 0.000 1.340 14 I CB -0.503 37.538 38.000 0.068 0.000 1.036 14 I HN 0.656 nan 8.210 nan 0.000 0.417 15 E N -0.648 119.593 120.200 0.067 0.000 2.085 15 E HA -0.251 4.116 4.350 0.028 0.000 0.194 15 E C 2.094 178.726 176.600 0.055 0.000 0.994 15 E CA 2.072 58.467 56.400 -0.009 0.000 0.801 15 E CB -0.664 28.953 29.700 -0.138 0.000 0.743 15 E HN 0.695 nan 8.360 nan 0.000 0.453 16 H N 0.066 119.297 119.070 0.268 0.000 2.353 16 H HA 0.000 4.571 4.556 0.025 0.000 0.300 16 H C 2.003 177.617 175.328 0.477 0.000 1.090 16 H CA 1.356 57.658 56.048 0.424 0.000 1.327 16 H CB -0.169 29.767 29.762 0.290 0.000 1.383 16 H HN 0.076 nan 8.280 nan 0.000 0.508 17 I N 0.416 121.206 120.570 0.367 0.000 2.208 17 I HA -0.272 3.915 4.170 0.028 0.000 0.245 17 I C 1.856 178.110 176.117 0.229 0.000 1.097 17 I CA 1.181 62.621 61.300 0.233 0.000 1.363 17 I CB -0.292 37.702 38.000 -0.010 0.000 1.051 17 I HN 0.226 nan 8.210 nan 0.000 0.413 18 L N 0.009 121.334 121.223 0.170 0.000 2.261 18 L HA -0.240 4.117 4.340 0.028 0.000 0.216 18 L C 2.384 179.322 176.870 0.114 0.000 1.114 18 L CA 1.325 56.238 54.840 0.121 0.000 0.777 18 L CB -0.443 41.669 42.059 0.087 0.000 0.910 18 L HN 0.354 nan 8.230 nan 0.000 0.440 19 Q N -1.063 118.841 119.800 0.172 0.000 2.398 19 Q HA -0.008 4.349 4.340 0.028 0.000 0.204 19 Q C 1.838 177.827 176.000 -0.018 0.000 0.932 19 Q CA 0.489 56.345 55.803 0.089 0.000 0.916 19 Q CB 0.505 29.330 28.738 0.144 0.000 1.024 19 Q HN 0.427 nan 8.270 nan 0.000 0.504 20 I N -0.102 120.507 120.570 0.064 0.000 2.729 20 I HA 0.046 4.233 4.170 0.028 0.000 0.256 20 I C 0.875 176.886 176.117 -0.177 0.000 1.115 20 I CA 0.677 61.892 61.300 -0.142 0.000 1.446 20 I CB -0.272 37.707 38.000 -0.035 0.000 1.176 20 I HN 0.095 nan 8.210 nan 0.000 0.446 21 L N 3.249 124.496 121.223 0.040 0.000 2.350 21 L HA 0.202 4.559 4.340 0.028 0.000 0.275 21 L C -1.224 175.718 176.870 0.120 0.000 1.099 21 L CA -1.147 53.749 54.840 0.093 0.000 0.808 21 L CB 0.865 42.998 42.059 0.123 0.000 1.149 21 L HN -0.025 nan 8.230 nan 0.000 0.442 22 P HA -0.025 nan 4.420 nan 0.000 0.245 22 P C -0.009 177.305 177.300 0.023 0.000 1.206 22 P CA 0.283 63.395 63.100 0.021 0.000 0.781 22 P CB 0.129 31.784 31.700 -0.076 0.000 0.994 23 H N 0.843 119.909 119.070 -0.007 0.000 2.928 23 H HA 0.284 4.858 4.556 0.030 0.000 0.338 23 H C 1.111 176.447 175.328 0.013 0.000 1.047 23 H CA 0.634 56.682 56.048 0.000 0.000 1.435 23 H CB 0.310 30.074 29.762 0.003 0.000 1.428 23 H HN -0.053 nan 8.280 nan 0.000 0.590 24 R N 1.070 121.637 120.500 0.110 0.000 2.885 24 R HA 0.194 4.551 4.340 0.028 0.000 0.260 24 R C -0.835 175.530 176.300 0.109 0.000 1.107 24 R CA -1.297 54.866 56.100 0.105 0.000 0.978 24 R CB 0.977 31.323 30.300 0.077 0.000 1.227 24 R HN 0.642 nan 8.270 nan 0.000 0.473 25 Y N 3.749 124.060 120.300 0.020 0.000 2.712 25 Y HA 0.040 4.597 4.550 0.011 0.000 0.333 25 Y C -1.271 174.626 175.900 -0.004 0.000 1.225 25 Y CA -0.419 57.686 58.100 0.009 0.000 1.499 25 Y CB 0.534 38.996 38.460 0.004 0.000 1.288 25 Y HN 0.270 nan 8.280 nan 0.000 0.575 26 P HA 0.185 nan 4.420 nan 0.000 0.239 26 P C -0.528 176.562 177.300 -0.350 0.000 1.880 26 P CA 0.034 62.578 63.100 -0.926 0.000 1.088 26 P CB 0.420 31.335 31.700 -1.308 0.000 1.721 27 M N -0.306 119.205 119.600 -0.148 0.000 2.289 27 M HA 0.195 4.692 4.480 0.028 0.000 0.335 27 M C 0.060 176.399 176.300 0.064 0.000 0.961 27 M CA -0.439 54.838 55.300 -0.040 0.000 1.018 27 M CB 0.439 33.028 32.600 -0.019 0.000 1.678 27 M HN 0.035 nan 8.290 nan 0.000 0.589 28 L N 2.386 123.650 121.223 0.068 0.000 2.282 28 L HA 0.347 4.704 4.340 0.028 0.000 0.287 28 L C -0.125 176.766 176.870 0.034 0.000 1.075 28 L CA 0.413 55.292 54.840 0.066 0.000 0.839 28 L CB -0.065 42.048 42.059 0.091 0.000 1.219 28 L HN 0.211 nan 8.230 nan 0.000 0.434 29 L N 6.005 127.232 121.223 0.007 0.000 2.978 29 L HA 0.367 4.724 4.340 0.028 0.000 0.239 29 L C -0.595 176.328 176.870 0.088 0.000 1.293 29 L CA -0.333 54.548 54.840 0.069 0.000 1.085 29 L CB -0.010 42.122 42.059 0.121 0.000 1.432 29 L HN 0.334 nan 8.230 nan 0.000 0.512 30 V N -1.121 118.802 119.914 0.014 0.000 2.447 30 V HA 0.240 4.377 4.120 0.028 0.000 0.292 30 V C -0.020 176.014 176.094 -0.101 0.000 1.021 30 V CA -0.482 61.815 62.300 -0.004 0.000 0.850 30 V CB 2.001 33.765 31.823 -0.098 0.000 1.005 30 V HN 0.137 nan 8.190 nan 0.000 0.426 31 D N 2.835 123.124 120.400 -0.185 0.000 2.271 31 D HA 0.117 4.774 4.640 0.028 0.000 0.206 31 D C 0.876 176.968 176.300 -0.346 0.000 0.967 31 D CA 0.689 54.543 54.000 -0.242 0.000 0.867 31 D CB 0.870 41.511 40.800 -0.265 0.000 0.960 31 D HN 0.490 nan 8.370 nan 0.000 0.509 32 R N 0.269 120.447 120.500 -0.537 0.000 2.644 32 R HA 0.224 4.581 4.340 0.028 0.000 0.257 32 R C -1.845 174.198 176.300 -0.429 0.000 1.082 32 R CA -0.517 55.274 56.100 -0.516 0.000 0.927 32 R CB 1.345 31.266 30.300 -0.631 0.000 1.258 32 R HN -0.235 nan 8.270 nan 0.000 0.459 33 I N 4.525 124.900 120.570 -0.324 0.000 2.297 33 I HA 0.142 4.330 4.170 0.028 0.000 0.291 33 I C 1.575 177.614 176.117 -0.129 0.000 1.033 33 I CA -0.239 60.944 61.300 -0.195 0.000 1.253 33 I CB 1.092 39.009 38.000 -0.138 0.000 1.396 33 I HN 0.862 nan 8.210 nan 0.000 0.476 34 T N 2.417 116.936 114.554 -0.058 0.000 2.978 34 T HA 0.094 4.461 4.350 0.028 0.000 0.262 34 T C 0.484 175.170 174.700 -0.023 0.000 1.063 34 T CA 0.294 62.370 62.100 -0.040 0.000 1.140 34 T CB 0.196 69.073 68.868 0.015 0.000 0.886 34 T HN 0.695 nan 8.240 nan 0.000 0.470 35 E N 0.332 120.537 120.200 0.008 0.000 2.372 35 E HA 0.644 5.011 4.350 0.028 0.000 0.279 35 E C -1.924 174.727 176.600 0.084 0.000 0.946 35 E CA -1.224 55.199 56.400 0.039 0.000 0.769 35 E CB 1.957 31.671 29.700 0.022 0.000 1.230 35 E HN 0.060 nan 8.360 nan 0.000 0.442 36 L N 1.166 122.462 121.223 0.122 0.000 2.466 36 L HA 0.465 4.822 4.340 0.028 0.000 0.258 36 L C -1.758 175.187 176.870 0.125 0.000 0.973 36 L CA -0.363 54.569 54.840 0.153 0.000 0.826 36 L CB 1.991 44.211 42.059 0.269 0.000 1.372 36 L HN 0.747 nan 8.230 nan 0.000 0.409 37 Q N 2.657 122.522 119.800 0.108 0.000 2.275 37 Q HA 0.512 4.869 4.340 0.028 0.000 0.258 37 Q C -0.644 175.406 176.000 0.083 0.000 0.960 37 Q CA -0.444 55.411 55.803 0.087 0.000 0.801 37 Q CB 2.175 30.958 28.738 0.074 0.000 1.302 37 Q HN 0.858 nan 8.270 nan 0.000 0.433 38 A N 2.979 125.840 122.820 0.068 0.000 2.584 38 A HA 0.041 4.378 4.320 0.028 0.000 0.239 38 A C 0.732 178.362 177.584 0.077 0.000 1.043 38 A CA 0.840 52.907 52.037 0.051 0.000 0.756 38 A CB -0.129 18.884 19.000 0.021 0.000 0.963 38 A HN 0.927 nan 8.150 nan 0.000 0.511 39 N N -0.455 118.321 118.700 0.126 0.000 2.857 39 N HA -0.195 4.562 4.740 0.028 0.000 0.242 39 N C 0.871 176.466 175.510 0.142 0.000 0.983 39 N CA 2.122 55.273 53.050 0.170 0.000 0.934 39 N CB -0.450 38.084 38.487 0.078 0.000 1.115 39 N HN 0.775 nan 8.380 nan 0.000 0.593 40 Q N -0.574 119.302 119.800 0.127 0.000 2.563 40 Q HA 0.318 4.675 4.340 0.028 0.000 0.186 40 Q C 0.601 176.671 176.000 0.116 0.000 0.805 40 Q CA 0.964 56.832 55.803 0.107 0.000 0.828 40 Q CB 0.293 29.080 28.738 0.081 0.000 1.157 40 Q HN 0.627 nan 8.270 nan 0.000 0.619 41 K N -0.734 119.730 120.400 0.108 0.000 2.522 41 K HA 0.748 5.085 4.320 0.028 0.000 0.275 41 K C -1.198 175.464 176.600 0.103 0.000 1.006 41 K CA -0.753 55.599 56.287 0.109 0.000 0.890 41 K CB 2.149 34.709 32.500 0.099 0.000 1.475 41 K HN 0.152 nan 8.250 nan 0.000 0.441 42 I N 0.751 121.377 120.570 0.094 0.000 2.827 42 I HA 0.485 4.672 4.170 0.028 0.000 0.298 42 I C -1.873 174.256 176.117 0.019 0.000 1.235 42 I CA -1.081 60.264 61.300 0.075 0.000 1.021 42 I CB 2.466 40.527 38.000 0.102 0.000 1.259 42 I HN 0.494 nan 8.210 nan 0.000 0.427 43 V N 6.245 126.140 119.914 -0.031 0.000 2.569 43 V HA 0.897 5.034 4.120 0.028 0.000 0.301 43 V C -0.339 175.710 176.094 -0.075 0.000 1.044 43 V CA -0.218 61.987 62.300 -0.159 0.000 0.874 43 V CB 1.200 32.871 31.823 -0.253 0.000 1.002 43 V HN 0.877 nan 8.190 nan 0.000 0.424 44 A N 4.576 127.381 122.820 -0.026 0.000 2.569 44 A HA 1.070 5.407 4.320 0.028 0.000 0.290 44 A C -1.601 176.013 177.584 0.050 0.000 1.136 44 A CA -0.638 51.406 52.037 0.012 0.000 0.710 44 A CB 2.283 21.280 19.000 -0.005 0.000 1.303 44 A HN 1.514 nan 8.150 nan 0.000 0.413 45 Y N -1.048 119.160 120.300 -0.153 0.000 2.597 45 Y HA 0.803 5.336 4.550 -0.028 0.000 0.340 45 Y C -0.920 174.854 175.900 -0.209 0.000 1.097 45 Y CA -1.020 56.882 58.100 -0.330 0.000 1.037 45 Y CB 1.510 39.809 38.460 -0.268 0.000 1.305 45 Y HN 0.736 nan 8.280 nan 0.000 0.463 46 K N 2.426 122.726 120.400 -0.168 0.000 2.397 46 K HA 0.448 4.785 4.320 0.028 0.000 0.253 46 K C -1.519 175.073 176.600 -0.013 0.000 0.932 46 K CA -0.804 55.429 56.287 -0.091 0.000 0.795 46 K CB 1.244 33.734 32.500 -0.015 0.000 1.159 46 K HN 0.864 nan 8.250 nan 0.000 0.424 47 N N 3.193 121.918 118.700 0.041 0.000 2.529 47 N HA 0.287 5.044 4.740 0.028 0.000 0.278 47 N C -0.661 174.843 175.510 -0.011 0.000 1.146 47 N CA -0.226 52.862 53.050 0.062 0.000 0.980 47 N CB 0.664 39.220 38.487 0.115 0.000 1.124 47 N HN 0.433 nan 8.380 nan 0.000 0.458 48 I N 0.882 121.440 120.570 -0.020 0.000 2.362 48 I HA 0.321 4.508 4.170 0.028 0.000 0.289 48 I C 0.690 176.884 176.117 0.128 0.000 0.994 48 I CA -0.378 60.937 61.300 0.024 0.000 1.158 48 I CB 0.819 38.789 38.000 -0.051 0.000 1.315 48 I HN 0.296 nan 8.210 nan 0.000 0.451 49 T N 4.054 118.752 114.554 0.240 0.000 2.901 49 T HA 0.392 4.759 4.350 0.028 0.000 0.293 49 T C 0.444 175.336 174.700 0.321 0.000 1.084 49 T CA -0.357 61.875 62.100 0.220 0.000 1.008 49 T CB 1.183 70.159 68.868 0.181 0.000 1.170 49 T HN 0.355 nan 8.240 nan 0.000 0.509 50 F N 2.658 122.639 119.950 0.051 0.000 2.407 50 F HA 0.237 4.774 4.527 0.018 0.000 0.299 50 F C 1.720 177.659 175.800 0.230 0.000 1.097 50 F CA 1.006 59.007 58.000 0.001 0.000 1.422 50 F CB -0.049 38.910 39.000 -0.067 0.000 1.067 50 F HN 0.638 nan 8.300 nan 0.000 0.539 51 N N 1.328 120.164 118.700 0.226 0.000 2.683 51 N HA -0.040 4.717 4.740 0.028 0.000 0.256 51 N C -0.873 174.718 175.510 0.134 0.000 1.270 51 N CA 0.091 53.227 53.050 0.144 0.000 0.954 51 N CB -0.272 38.305 38.487 0.150 0.000 1.289 51 N HN 0.437 nan 8.380 nan 0.000 0.508 52 E N -0.125 120.169 120.200 0.157 0.000 2.199 52 E HA 0.020 4.387 4.350 0.028 0.000 0.265 52 E C -0.155 176.420 176.600 -0.041 0.000 0.882 52 E CA -0.640 55.811 56.400 0.084 0.000 0.759 52 E CB 1.780 31.510 29.700 0.050 0.000 1.148 52 E HN 0.105 nan 8.360 nan 0.000 0.412 53 D N 2.048 122.434 120.400 -0.023 0.000 2.149 53 D HA -0.198 4.459 4.640 0.028 0.000 0.194 53 D C 1.672 177.878 176.300 -0.157 0.000 1.001 53 D CA 1.125 55.090 54.000 -0.058 0.000 0.849 53 D CB 0.076 40.866 40.800 -0.016 0.000 0.939 53 D HN 0.306 nan 8.370 nan 0.000 0.449 54 V N -0.407 119.335 119.914 -0.287 0.000 2.439 54 V HA -0.271 3.866 4.120 0.028 0.000 0.253 54 V C 2.004 177.867 176.094 -0.385 0.000 1.074 54 V CA 1.746 63.800 62.300 -0.411 0.000 1.076 54 V CB -0.635 30.816 31.823 -0.620 0.000 0.664 54 V HN 0.272 nan 8.190 nan 0.000 0.461 55 F N -0.015 119.842 119.950 -0.155 0.000 2.502 55 F HA -0.043 4.463 4.527 -0.036 0.000 0.298 55 F C 2.273 177.992 175.800 -0.135 0.000 1.111 55 F CA 0.943 58.849 58.000 -0.156 0.000 1.445 55 F CB -0.372 38.462 39.000 -0.277 0.000 1.081 55 F HN 0.237 nan 8.300 nan 0.000 0.558 56 N N 0.299 118.999 118.700 0.000 0.000 2.272 56 N HA -0.113 4.644 4.740 0.028 0.000 0.185 56 N C 1.836 177.369 175.510 0.039 0.000 1.014 56 N CA 1.469 54.527 53.050 0.014 0.000 0.870 56 N CB -0.328 38.153 38.487 -0.010 0.000 0.975 56 N HN 0.340 nan 8.380 nan 0.000 0.433 57 G N -2.097 106.706 108.800 0.004 0.000 3.839 57 G HA2 0.007 3.984 3.960 0.028 0.000 0.286 57 G HA3 0.007 3.984 3.960 0.028 0.000 0.286 57 G C -0.138 174.716 174.900 -0.078 0.000 1.005 57 G CA -0.114 44.988 45.100 0.004 0.000 0.824 57 G HN 0.282 nan 8.290 nan 0.000 0.489 58 H N -0.159 118.763 119.070 -0.246 0.000 2.600 58 H HA 0.413 4.988 4.556 0.030 0.000 0.224 58 H C -1.483 173.636 175.328 -0.349 0.000 1.413 58 H CA -0.365 55.234 56.048 -0.748 0.000 1.401 58 H CB -0.062 29.270 29.762 -0.715 0.000 1.772 58 H HN 0.097 nan 8.280 nan 0.000 0.528 59 F N 0.712 120.730 119.950 0.113 0.000 2.603 59 F HA 0.418 4.966 4.527 0.034 0.000 0.317 59 F C -2.106 173.741 175.800 0.079 0.000 1.066 59 F CA -2.532 55.476 58.000 0.014 0.000 0.941 59 F CB 1.213 40.157 39.000 -0.094 0.000 1.291 59 F HN 0.174 nan 8.300 nan 0.000 0.472 60 P HA 0.077 nan 4.420 nan 0.000 0.261 60 P C -0.452 176.950 177.300 0.169 0.000 1.183 60 P CA 0.934 64.145 63.100 0.185 0.000 0.761 60 P CB 0.085 31.865 31.700 0.134 0.000 0.785 61 N N 0.341 119.140 118.700 0.166 0.000 2.936 61 N HA -0.238 4.520 4.740 0.028 0.000 0.236 61 N C 0.111 175.689 175.510 0.113 0.000 0.930 61 N CA 0.711 53.830 53.050 0.116 0.000 0.966 61 N CB -0.838 37.691 38.487 0.070 0.000 1.090 61 N HN 0.465 nan 8.380 nan 0.000 0.592 62 K N 0.542 121.047 120.400 0.174 0.000 2.834 62 K HA 0.257 4.594 4.320 0.028 0.000 0.259 62 K C -3.183 173.573 176.600 0.260 0.000 1.158 62 K CA -1.429 54.961 56.287 0.171 0.000 1.068 62 K CB 1.369 33.946 32.500 0.128 0.000 1.324 62 K HN -0.216 nan 8.250 nan 0.000 0.552 63 P HA 0.184 nan 4.420 nan 0.000 0.270 63 P C -0.812 176.630 177.300 0.236 0.000 1.242 63 P CA 0.058 63.251 63.100 0.156 0.000 0.768 63 P CB 0.385 31.979 31.700 -0.176 0.000 0.820 64 I N 4.158 125.011 120.570 0.472 0.000 2.497 64 I HA 0.237 4.424 4.170 0.028 0.000 0.284 64 I C -0.095 176.367 176.117 0.575 0.000 1.060 64 I CA -1.041 60.546 61.300 0.479 0.000 1.071 64 I CB 1.194 39.459 38.000 0.442 0.000 1.216 64 I HN 0.187 nan 8.210 nan 0.000 0.442 65 F N 8.893 129.095 119.950 0.419 0.000 2.602 65 F HA 0.179 4.788 4.527 0.137 0.000 0.385 65 F C -1.906 173.838 175.800 -0.093 0.000 1.063 65 F CA -1.218 56.870 58.000 0.147 0.000 1.233 65 F CB 0.386 39.485 39.000 0.165 0.000 1.067 65 F HN 0.242 nan 8.300 nan 0.000 0.564 66 P HA 0.061 nan 4.420 nan 0.000 0.264 66 P C 0.530 177.543 177.300 -0.478 0.000 1.193 66 P CA 0.522 63.099 63.100 -0.871 0.000 0.763 66 P CB 0.805 31.843 31.700 -1.103 0.000 0.810 67 G N 2.460 111.011 108.800 -0.415 0.000 2.432 67 G HA2 -0.208 3.769 3.960 0.028 0.000 0.219 67 G HA3 -0.208 3.769 3.960 0.028 0.000 0.219 67 G C 1.300 176.164 174.900 -0.060 0.000 1.135 67 G CA 0.914 45.721 45.100 -0.488 0.000 0.767 67 G HN 0.498 nan 8.290 nan 0.000 0.550 68 V N -1.078 118.766 119.914 -0.115 0.000 2.626 68 V HA 0.077 4.214 4.120 0.028 0.000 0.252 68 V C 2.504 178.564 176.094 -0.056 0.000 1.067 68 V CA 1.197 63.495 62.300 -0.005 0.000 1.081 68 V CB -0.398 31.388 31.823 -0.062 0.000 0.686 68 V HN 0.318 nan 8.190 nan 0.000 0.468 69 L N -0.684 120.431 121.223 -0.179 0.000 2.270 69 L HA 0.117 4.474 4.340 0.028 0.000 0.210 69 L C 2.551 179.503 176.870 0.137 0.000 1.104 69 L CA 1.065 55.807 54.840 -0.164 0.000 0.804 69 L CB -0.296 41.425 42.059 -0.563 0.000 0.937 69 L HN 0.268 nan 8.230 nan 0.000 0.450 70 I N -0.646 120.081 120.570 0.261 0.000 2.252 70 I HA -0.238 3.949 4.170 0.028 0.000 0.245 70 I C 2.393 178.640 176.117 0.216 0.000 1.102 70 I CA 0.985 62.537 61.300 0.420 0.000 1.385 70 I CB -0.157 38.113 38.000 0.451 0.000 1.064 70 I HN 0.016 nan 8.210 nan 0.000 0.414 71 V N 0.676 120.680 119.914 0.151 0.000 2.515 71 V HA -0.248 3.889 4.120 0.028 0.000 0.250 71 V C 2.473 178.492 176.094 -0.124 0.000 1.058 71 V CA 1.927 64.238 62.300 0.018 0.000 1.064 71 V CB -0.625 31.225 31.823 0.045 0.000 0.675 71 V HN 0.414 nan 8.190 nan 0.000 0.461 72 E N 1.327 121.468 120.200 -0.098 0.000 2.106 72 E HA -0.111 4.256 4.350 0.028 0.000 0.192 72 E C 2.183 178.639 176.600 -0.240 0.000 0.984 72 E CA 1.563 57.871 56.400 -0.153 0.000 0.806 72 E CB -0.698 28.951 29.700 -0.085 0.000 0.750 72 E HN 0.463 nan 8.360 nan 0.000 0.458 73 G N -0.066 108.575 108.800 -0.264 0.000 2.421 73 G HA2 -0.179 3.798 3.960 0.028 0.000 0.217 73 G HA3 -0.179 3.798 3.960 0.028 0.000 0.217 73 G C 1.564 175.826 174.900 -1.062 0.000 1.143 73 G CA 0.752 45.489 45.100 -0.605 0.000 0.784 73 G HN 0.252 nan 8.290 nan 0.000 0.541 74 M N 0.673 119.826 119.600 -0.745 0.000 2.254 74 M HA 0.122 4.619 4.480 0.028 0.000 0.265 74 M C 2.997 179.083 176.300 -0.358 0.000 1.066 74 M CA 1.075 56.075 55.300 -0.499 0.000 1.123 74 M CB -0.086 32.395 32.600 -0.199 0.000 1.388 74 M HN 0.292 nan 8.290 nan 0.000 0.425 75 A N 0.406 122.962 122.820 -0.439 0.000 1.855 75 A HA -0.198 4.139 4.320 0.028 0.000 0.215 75 A C 2.006 179.448 177.584 -0.237 0.000 1.191 75 A CA 1.505 53.161 52.037 -0.634 0.000 0.613 75 A CB -0.718 17.723 19.000 -0.931 0.000 0.829 75 A HN 0.520 nan 8.150 nan 0.000 0.442 76 Q N -0.258 119.394 119.800 -0.247 0.000 2.124 76 Q HA -0.120 4.237 4.340 0.028 0.000 0.202 76 Q C 2.453 178.409 176.000 -0.073 0.000 0.977 76 Q CA 1.690 57.386 55.803 -0.178 0.000 0.850 76 Q CB -0.205 28.333 28.738 -0.333 0.000 0.901 76 Q HN 0.643 nan 8.270 nan 0.000 0.429 77 S N 0.261 115.867 115.700 -0.156 0.000 2.355 77 S HA -0.121 4.366 4.470 0.028 0.000 0.222 77 S C 1.940 176.592 174.600 0.085 0.000 1.031 77 S CA 1.140 59.307 58.200 -0.054 0.000 0.993 77 S CB -0.594 62.547 63.200 -0.100 0.000 0.859 77 S HN 0.640 nan 8.310 nan 0.000 0.453 78 G N 1.254 110.107 108.800 0.089 0.000 2.421 78 G HA2 -0.074 3.903 3.960 0.028 0.000 0.216 78 G HA3 -0.074 3.903 3.960 0.028 0.000 0.216 78 G C 1.484 176.519 174.900 0.224 0.000 1.171 78 G CA 0.967 46.183 45.100 0.194 0.000 0.775 78 G HN 0.561 nan 8.290 nan 0.000 0.543 79 G N 0.310 109.290 108.800 0.300 0.000 2.469 79 G HA2 -0.249 3.728 3.960 0.028 0.000 0.219 79 G HA3 -0.249 3.728 3.960 0.028 0.000 0.219 79 G C 1.647 176.613 174.900 0.110 0.000 1.150 79 G CA 0.936 46.156 45.100 0.199 0.000 0.763 79 G HN 0.363 nan 8.290 nan 0.000 0.561 80 F N 0.642 120.590 119.950 -0.004 0.000 2.134 80 F HA -0.016 4.536 4.527 0.041 0.000 0.299 80 F C 2.349 178.132 175.800 -0.029 0.000 1.097 80 F CA 1.335 59.319 58.000 -0.028 0.000 1.264 80 F CB -0.158 38.792 39.000 -0.083 0.000 1.001 80 F HN 0.136 nan 8.300 nan 0.000 0.479 81 L N 0.884 122.213 121.223 0.175 0.000 1.989 81 L HA -0.115 4.242 4.340 0.028 0.000 0.211 81 L C 2.425 179.198 176.870 -0.161 0.000 1.071 81 L CA 2.300 57.179 54.840 0.066 0.000 0.749 81 L CB -1.519 40.609 42.059 0.115 0.000 0.890 81 L HN 0.125 nan 8.230 nan 0.000 0.431 82 A N -1.128 121.527 122.820 -0.275 0.000 1.902 82 A HA -0.250 4.087 4.320 0.028 0.000 0.217 82 A C 2.286 179.409 177.584 -0.769 0.000 1.181 82 A CA 1.890 53.417 52.037 -0.849 0.000 0.623 82 A CB -1.196 17.294 19.000 -0.850 0.000 0.818 82 A HN 0.584 nan 8.150 nan 0.000 0.443 83 F N 1.820 121.487 119.950 -0.472 0.000 2.084 83 F HA -0.179 4.366 4.527 0.029 0.000 0.296 83 F C 2.776 178.448 175.800 -0.214 0.000 1.111 83 F CA 2.543 60.399 58.000 -0.240 0.000 1.224 83 F CB -0.667 38.197 39.000 -0.226 0.000 0.991 83 F HN 0.323 nan 8.300 nan 0.000 0.471 84 T N -2.674 111.706 114.554 -0.290 0.000 2.962 84 T HA -0.125 4.242 4.350 0.028 0.000 0.270 84 T C 2.094 176.629 174.700 -0.274 0.000 1.088 84 T CA 1.365 63.294 62.100 -0.284 0.000 1.127 84 T CB -0.792 67.908 68.868 -0.280 0.000 0.883 84 T HN 0.247 nan 8.240 nan 0.000 0.493 85 S N 1.463 116.959 115.700 -0.340 0.000 2.382 85 S HA 0.130 4.617 4.470 0.028 0.000 0.228 85 S C 1.849 176.230 174.600 -0.366 0.000 1.027 85 S CA 1.086 59.117 58.200 -0.281 0.000 0.991 85 S CB -0.369 62.663 63.200 -0.280 0.000 0.823 85 S HN 0.485 nan 8.310 nan 0.000 0.469 86 L N -1.209 119.629 121.223 -0.642 0.000 2.168 86 L HA 0.135 4.492 4.340 0.028 0.000 0.203 86 L C 1.837 178.166 176.870 -0.902 0.000 1.078 86 L CA 0.630 54.926 54.840 -0.907 0.000 0.780 86 L CB -0.182 40.913 42.059 -1.607 0.000 0.939 86 L HN 0.398 nan 8.230 nan 0.000 0.451 87 W N 0.235 121.204 121.300 -0.551 0.000 2.870 87 W HA 0.436 5.111 4.660 0.026 0.000 0.358 87 W C 1.101 177.419 176.519 -0.335 0.000 1.043 87 W CA 0.511 57.562 57.345 -0.490 0.000 1.692 87 W CB -0.349 28.660 29.460 -0.753 0.000 1.100 87 W HN 0.213 nan 8.180 nan 0.000 0.557 88 G N 2.089 110.818 108.800 -0.119 0.000 2.645 88 G HA2 -0.349 3.628 3.960 0.028 0.000 0.246 88 G HA3 -0.349 3.628 3.960 0.028 0.000 0.246 88 G C -0.805 174.177 174.900 0.137 0.000 1.322 88 G CA -0.289 44.831 45.100 0.034 0.000 0.898 88 G HN 0.095 nan 8.290 nan 0.000 0.573 89 F N 2.690 122.724 119.950 0.139 0.000 2.600 89 F HA 0.522 5.066 4.527 0.027 0.000 0.345 89 F C 0.345 176.262 175.800 0.194 0.000 1.271 89 F CA -0.353 57.773 58.000 0.210 0.000 1.138 89 F CB 0.228 39.457 39.000 0.382 0.000 1.449 89 F HN 0.456 nan 8.300 nan 0.000 0.645 90 D N 7.340 127.631 120.400 -0.182 0.000 2.378 90 D HA 0.343 5.000 4.640 0.028 0.000 0.265 90 D C -2.169 174.005 176.300 -0.210 0.000 1.229 90 D CA -2.363 51.532 54.000 -0.175 0.000 0.914 90 D CB 1.589 42.383 40.800 -0.010 0.000 1.140 90 D HN 0.152 nan 8.370 nan 0.000 0.516 91 P HA -0.150 nan 4.420 nan 0.000 0.216 91 P C 1.166 178.360 177.300 -0.176 0.000 1.150 91 P CA 0.926 63.852 63.100 -0.291 0.000 0.843 91 P CB 0.452 31.999 31.700 -0.255 0.000 0.787 92 E N -0.376 119.744 120.200 -0.133 0.000 2.023 92 E HA -0.140 4.227 4.350 0.028 0.000 0.196 92 E C 2.122 178.649 176.600 -0.120 0.000 1.003 92 E CA 1.146 57.485 56.400 -0.103 0.000 0.809 92 E CB -1.008 28.648 29.700 -0.072 0.000 0.755 92 E HN 0.320 nan 8.360 nan 0.000 0.449 93 I N 1.019 121.517 120.570 -0.121 0.000 2.756 93 I HA -0.179 4.008 4.170 0.028 0.000 0.262 93 I C 2.170 178.185 176.117 -0.171 0.000 1.225 93 I CA 0.547 61.733 61.300 -0.189 0.000 1.472 93 I CB -0.192 37.619 38.000 -0.315 0.000 1.094 93 I HN -0.018 nan 8.210 nan 0.000 0.454 94 A N 0.869 123.605 122.820 -0.141 0.000 2.015 94 A HA -0.188 4.149 4.320 0.028 0.000 0.219 94 A C 2.185 179.563 177.584 -0.342 0.000 1.163 94 A CA 1.341 53.110 52.037 -0.448 0.000 0.646 94 A CB -0.290 18.365 19.000 -0.575 0.000 0.806 94 A HN 0.342 nan 8.150 nan 0.000 0.448 95 K N -0.459 119.808 120.400 -0.221 0.000 2.432 95 K HA -0.029 4.308 4.320 0.028 0.000 0.196 95 K C 1.598 178.109 176.600 -0.149 0.000 1.038 95 K CA 1.311 57.498 56.287 -0.166 0.000 0.986 95 K CB -0.036 32.392 32.500 -0.121 0.000 0.782 95 K HN 0.665 nan 8.250 nan 0.000 0.485 96 T N -1.679 112.772 114.554 -0.171 0.000 3.060 96 T HA 0.157 4.524 4.350 0.028 0.000 0.249 96 T C 0.422 175.025 174.700 -0.162 0.000 1.079 96 T CA -0.270 61.739 62.100 -0.151 0.000 1.013 96 T CB 0.267 69.041 68.868 -0.157 0.000 0.975 96 T HN -0.211 nan 8.240 nan 0.000 0.518 97 K N 0.965 121.246 120.400 -0.199 0.000 2.318 97 K HA 0.674 5.011 4.320 0.028 0.000 0.249 97 K C -1.445 175.077 176.600 -0.130 0.000 0.942 97 K CA -0.949 55.237 56.287 -0.169 0.000 0.808 97 K CB 2.581 34.941 32.500 -0.234 0.000 1.189 97 K HN 0.189 nan 8.250 nan 0.000 0.428 98 I N 1.000 121.534 120.570 -0.058 0.000 2.533 98 I HA 0.267 4.454 4.170 0.028 0.000 0.290 98 I C -1.438 174.671 176.117 -0.012 0.000 1.056 98 I CA -0.980 60.306 61.300 -0.022 0.000 1.057 98 I CB 2.001 40.022 38.000 0.034 0.000 1.240 98 I HN 0.271 nan 8.210 nan 0.000 0.423 99 V N 9.328 129.236 119.914 -0.011 0.000 2.313 99 V HA 0.394 4.531 4.120 0.028 0.000 0.278 99 V C -0.659 175.436 176.094 0.002 0.000 1.017 99 V CA -0.489 61.759 62.300 -0.087 0.000 0.823 99 V CB 0.278 32.057 31.823 -0.072 0.000 1.010 99 V HN 0.654 nan 8.190 nan 0.000 0.443 100 Y N 2.660 122.925 120.300 -0.058 0.000 2.567 100 Y HA 0.854 5.420 4.550 0.027 0.000 0.333 100 Y C -1.027 174.816 175.900 -0.096 0.000 1.106 100 Y CA -1.702 56.414 58.100 0.027 0.000 1.157 100 Y CB 1.242 39.723 38.460 0.035 0.000 1.277 100 Y HN 0.350 nan 8.280 nan 0.000 0.490 101 F N 2.548 122.687 119.950 0.314 0.000 2.415 101 F HA 0.412 4.959 4.527 0.033 0.000 0.348 101 F C 0.984 176.944 175.800 0.266 0.000 1.119 101 F CA -0.667 57.454 58.000 0.201 0.000 1.069 101 F CB 1.868 40.942 39.000 0.124 0.000 1.124 101 F HN 0.646 nan 8.300 nan 0.000 0.472 102 M N 0.667 120.438 119.600 0.285 0.000 2.191 102 M HA 0.039 4.536 4.480 0.028 0.000 0.262 102 M C 0.612 177.036 176.300 0.208 0.000 1.083 102 M CA 1.053 56.504 55.300 0.252 0.000 1.154 102 M CB -0.107 32.589 32.600 0.159 0.000 1.344 102 M HN 0.652 nan 8.290 nan 0.000 0.431 103 T N -1.317 113.363 114.554 0.210 0.000 2.896 103 T HA 0.746 5.113 4.350 0.028 0.000 0.297 103 T C -0.769 174.039 174.700 0.178 0.000 1.108 103 T CA -0.876 61.322 62.100 0.162 0.000 1.004 103 T CB 2.404 71.341 68.868 0.115 0.000 1.159 103 T HN 0.115 nan 8.240 nan 0.000 0.499 104 I N 1.218 121.855 120.570 0.111 0.000 2.607 104 I HA 0.610 4.797 4.170 0.028 0.000 0.290 104 I C -1.373 174.771 176.117 0.045 0.000 1.129 104 I CA -0.606 60.737 61.300 0.071 0.000 1.042 104 I CB 2.316 40.335 38.000 0.033 0.000 1.242 104 I HN 0.730 nan 8.210 nan 0.000 0.421 105 D N 4.698 125.116 120.400 0.029 0.000 2.583 105 D HA 0.393 5.050 4.640 0.028 0.000 0.248 105 D C -0.824 175.470 176.300 -0.010 0.000 1.209 105 D CA -0.268 53.740 54.000 0.014 0.000 0.848 105 D CB 1.553 42.369 40.800 0.026 0.000 1.431 105 D HN 0.292 nan 8.370 nan 0.000 0.436 106 K N -0.167 120.221 120.400 -0.020 0.000 3.071 106 K HA -0.080 4.257 4.320 0.028 0.000 0.265 106 K C -0.576 175.975 176.600 -0.082 0.000 1.060 106 K CA 0.298 56.563 56.287 -0.037 0.000 0.767 106 K CB -2.529 29.959 32.500 -0.020 0.000 1.241 106 K HN 0.249 nan 8.250 nan 0.000 0.486 107 V N 0.541 120.382 119.914 -0.121 0.000 2.686 107 V HA 0.281 4.418 4.120 0.028 0.000 0.295 107 V C 0.693 176.580 176.094 -0.346 0.000 1.055 107 V CA 0.057 62.207 62.300 -0.251 0.000 1.050 107 V CB 1.378 33.034 31.823 -0.279 0.000 0.984 107 V HN 0.270 nan 8.190 nan 0.000 0.482 108 K N 3.613 123.721 120.400 -0.487 0.000 2.565 108 K HA 0.496 4.833 4.320 0.028 0.000 0.251 108 K C -1.780 174.559 176.600 -0.435 0.000 0.956 108 K CA -0.463 55.596 56.287 -0.379 0.000 0.809 108 K CB 1.417 33.825 32.500 -0.152 0.000 1.267 108 K HN 0.477 nan 8.250 nan 0.000 0.438 109 F N 3.401 123.384 119.950 0.055 0.000 2.427 109 F HA 0.462 5.005 4.527 0.026 0.000 0.346 109 F C 1.312 177.148 175.800 0.059 0.000 1.120 109 F CA -0.622 57.418 58.000 0.066 0.000 1.033 109 F CB 1.623 40.670 39.000 0.079 0.000 1.126 109 F HN 0.441 nan 8.300 nan 0.000 0.462 110 R N 2.208 122.844 120.500 0.226 0.000 2.140 110 R HA 0.426 4.783 4.340 0.028 0.000 0.200 110 R C -0.215 176.166 176.300 0.135 0.000 1.069 110 R CA 0.331 56.517 56.100 0.142 0.000 1.088 110 R CB 0.614 30.969 30.300 0.090 0.000 1.012 110 R HN 0.466 nan 8.270 nan 0.000 0.500 111 I N 2.573 123.231 120.570 0.146 0.000 2.608 111 I HA 0.339 4.527 4.170 0.028 0.000 0.295 111 I C -2.425 173.776 176.117 0.139 0.000 1.049 111 I CA -2.643 58.728 61.300 0.118 0.000 1.063 111 I CB 2.447 40.500 38.000 0.087 0.000 1.248 111 I HN -0.116 nan 8.210 nan 0.000 0.424 112 P HA 0.214 nan 4.420 nan 0.000 0.280 112 P C -0.784 176.601 177.300 0.142 0.000 1.244 112 P CA -0.276 62.906 63.100 0.137 0.000 0.784 112 P CB 1.544 33.321 31.700 0.129 0.000 0.913 113 V N 3.606 123.631 119.914 0.184 0.000 2.432 113 V HA 0.404 4.541 4.120 0.028 0.000 0.275 113 V C 0.999 177.223 176.094 0.216 0.000 1.043 113 V CA 0.072 62.475 62.300 0.171 0.000 0.925 113 V CB 1.013 32.944 31.823 0.181 0.000 0.985 113 V HN 0.840 nan 8.190 nan 0.000 0.466 114 T N 3.389 118.023 114.554 0.133 0.000 2.907 114 T HA 0.632 5.000 4.350 0.028 0.000 0.290 114 T C -3.081 171.646 174.700 0.044 0.000 1.066 114 T CA -2.657 59.504 62.100 0.103 0.000 1.012 114 T CB 2.052 70.950 68.868 0.050 0.000 1.184 114 T HN 0.328 nan 8.240 nan 0.000 0.522 115 P HA 0.324 nan 4.420 nan 0.000 0.264 115 P C 1.040 178.341 177.300 0.001 0.000 1.193 115 P CA 1.452 64.532 63.100 -0.032 0.000 0.763 115 P CB 0.219 31.861 31.700 -0.097 0.000 0.810 116 G N 1.907 110.720 108.800 0.021 0.000 2.218 116 G HA2 -0.158 3.819 3.960 0.028 0.000 0.216 116 G HA3 -0.158 3.819 3.960 0.028 0.000 0.216 116 G C -0.069 174.829 174.900 -0.005 0.000 0.994 116 G CA -0.407 44.698 45.100 0.008 0.000 0.637 116 G HN 0.482 nan 8.290 nan 0.000 0.505 117 D N 0.014 120.409 120.400 -0.008 0.000 2.312 117 D HA 0.533 5.190 4.640 0.028 0.000 0.248 117 D C 0.599 176.867 176.300 -0.052 0.000 1.086 117 D CA -0.219 53.763 54.000 -0.030 0.000 0.948 117 D CB 0.946 41.731 40.800 -0.025 0.000 1.162 117 D HN 0.329 nan 8.370 nan 0.000 0.446 118 R N 1.920 122.372 120.500 -0.079 0.000 2.287 118 R HA 0.255 4.613 4.340 0.028 0.000 0.316 118 R C -0.963 175.255 176.300 -0.135 0.000 1.050 118 R CA -0.795 55.241 56.100 -0.106 0.000 0.983 118 R CB 0.053 30.237 30.300 -0.193 0.000 1.140 118 R HN 0.196 nan 8.270 nan 0.000 0.528 119 L N 3.980 125.101 121.223 -0.170 0.000 2.536 119 L HA 0.162 4.519 4.340 0.028 0.000 0.282 119 L C -0.157 176.439 176.870 -0.457 0.000 1.147 119 L CA 0.674 55.349 54.840 -0.274 0.000 0.936 119 L CB 0.490 42.343 42.059 -0.344 0.000 1.279 119 L HN 0.569 nan 8.230 nan 0.000 0.461 120 E N 4.016 124.052 120.200 -0.273 0.000 2.259 120 E HA 0.182 4.549 4.350 0.028 0.000 0.281 120 E C -1.363 175.158 176.600 -0.130 0.000 1.027 120 E CA -0.472 55.806 56.400 -0.203 0.000 0.838 120 E CB 0.604 30.320 29.700 0.028 0.000 1.066 120 E HN 0.539 nan 8.360 nan 0.000 0.401 121 Y N 2.844 123.184 120.300 0.067 0.000 2.328 121 Y HA 0.256 4.827 4.550 0.035 0.000 0.337 121 Y C 0.071 175.941 175.900 -0.050 0.000 1.008 121 Y CA -0.881 57.259 58.100 0.066 0.000 1.129 121 Y CB 1.116 39.586 38.460 0.016 0.000 1.185 121 Y HN 0.416 nan 8.280 nan 0.000 0.476 122 H N 5.217 124.401 119.070 0.191 0.000 2.718 122 H HA 0.313 4.884 4.556 0.025 0.000 0.295 122 H C -1.006 174.391 175.328 0.116 0.000 1.051 122 H CA -0.577 55.546 56.048 0.125 0.000 1.260 122 H CB 1.165 30.977 29.762 0.085 0.000 1.403 122 H HN 0.399 nan 8.280 nan 0.000 0.488 123 L N 2.199 123.527 121.223 0.175 0.000 2.342 123 L HA 0.414 4.771 4.340 0.028 0.000 0.271 123 L C 0.425 177.378 176.870 0.138 0.000 1.008 123 L CA -0.429 54.499 54.840 0.147 0.000 0.818 123 L CB 2.249 44.383 42.059 0.126 0.000 1.296 123 L HN 0.579 nan 8.230 nan 0.000 0.427 124 E N 0.490 120.770 120.200 0.133 0.000 2.299 124 E HA 0.474 4.841 4.350 0.028 0.000 0.265 124 E C -1.263 175.422 176.600 0.141 0.000 0.911 124 E CA -0.798 55.677 56.400 0.124 0.000 0.789 124 E CB 3.038 32.798 29.700 0.101 0.000 1.246 124 E HN 0.219 nan 8.360 nan 0.000 0.427 125 V N 4.668 124.668 119.914 0.144 0.000 2.368 125 V HA 0.075 4.212 4.120 0.028 0.000 0.266 125 V C 1.106 177.257 176.094 0.096 0.000 1.045 125 V CA 0.190 62.588 62.300 0.163 0.000 0.899 125 V CB 0.555 32.490 31.823 0.187 0.000 1.006 125 V HN 0.695 nan 8.190 nan 0.000 0.470 126 L N 3.700 124.972 121.223 0.082 0.000 2.084 126 L HA 0.191 4.548 4.340 0.028 0.000 0.202 126 L C 0.841 177.709 176.870 -0.003 0.000 1.074 126 L CA 1.163 56.028 54.840 0.041 0.000 0.757 126 L CB -0.068 42.017 42.059 0.044 0.000 0.918 126 L HN 0.513 nan 8.230 nan 0.000 0.444 127 K N -1.237 119.149 120.400 -0.024 0.000 2.551 127 K HA 0.487 4.824 4.320 0.028 0.000 0.269 127 K C -1.542 174.947 176.600 -0.185 0.000 0.949 127 K CA -0.760 55.458 56.287 -0.116 0.000 0.849 127 K CB 2.391 34.827 32.500 -0.107 0.000 1.411 127 K HN 0.114 nan 8.250 nan 0.000 0.432 128 H N -0.429 118.370 119.070 -0.451 0.000 3.123 128 H HA 0.469 5.042 4.556 0.029 0.000 0.346 128 H C -1.884 173.098 175.328 -0.578 0.000 1.138 128 H CA -0.926 54.648 56.048 -0.789 0.000 1.273 128 H CB 1.655 30.344 29.762 -1.789 0.000 1.926 128 H HN 0.419 nan 8.280 nan 0.000 0.524 129 K N 3.889 124.034 120.400 -0.425 0.000 2.637 129 K HA 0.472 4.809 4.320 0.028 0.000 0.248 129 K C 0.456 177.003 176.600 -0.088 0.000 0.971 129 K CA 0.184 56.304 56.287 -0.278 0.000 0.858 129 K CB 1.207 33.584 32.500 -0.206 0.000 1.170 129 K HN 1.211 nan 8.250 nan 0.000 0.443 130 G N 3.571 112.369 108.800 -0.002 0.000 2.556 130 G HA2 -0.311 3.666 3.960 0.028 0.000 0.283 130 G HA3 -0.311 3.666 3.960 0.028 0.000 0.283 130 G C 0.479 175.516 174.900 0.229 0.000 1.177 130 G CA 0.343 45.494 45.100 0.085 0.000 0.978 130 G HN 0.531 nan 8.290 nan 0.000 0.554 131 M N 0.586 120.304 119.600 0.196 0.000 2.494 131 M HA 0.344 4.841 4.480 0.028 0.000 0.232 131 M C 0.733 177.210 176.300 0.295 0.000 1.137 131 M CA 0.411 55.866 55.300 0.258 0.000 1.012 131 M CB -0.245 32.436 32.600 0.135 0.000 1.567 131 M HN 0.301 nan 8.290 nan 0.000 0.486 132 I N 0.282 120.988 120.570 0.227 0.000 2.307 132 I HA 0.172 4.359 4.170 0.028 0.000 0.289 132 I C -1.099 175.115 176.117 0.163 0.000 1.021 132 I CA -0.307 61.080 61.300 0.145 0.000 1.224 132 I CB 0.100 38.117 38.000 0.028 0.000 1.376 132 I HN 0.174 nan 8.210 nan 0.000 0.470 133 W N 5.304 126.571 121.300 -0.056 0.000 2.587 133 W HA 0.522 5.200 4.660 0.029 0.000 0.324 133 W C -0.227 176.293 176.519 0.001 0.000 1.040 133 W CA -0.542 56.799 57.345 -0.005 0.000 1.222 133 W CB 1.173 30.608 29.460 -0.042 0.000 1.381 133 W HN 0.352 nan 8.180 nan 0.000 0.483 134 Q N 2.772 122.679 119.800 0.179 0.000 2.341 134 Q HA 0.548 4.905 4.340 0.028 0.000 0.268 134 Q C -0.443 175.662 176.000 0.176 0.000 1.013 134 Q CA -0.872 55.022 55.803 0.153 0.000 0.798 134 Q CB 2.142 30.924 28.738 0.074 0.000 1.253 134 Q HN 0.401 nan 8.270 nan 0.000 0.457 135 V N -1.027 119.019 119.914 0.219 0.000 2.919 135 V HA 1.053 5.190 4.120 0.028 0.000 0.316 135 V C -0.098 176.085 176.094 0.149 0.000 1.077 135 V CA -0.602 61.815 62.300 0.196 0.000 0.977 135 V CB 1.843 33.807 31.823 0.236 0.000 1.039 135 V HN 0.721 nan 8.190 nan 0.000 0.441 136 G N -0.324 108.547 108.800 0.119 0.000 2.692 136 G HA2 0.936 4.913 3.960 0.028 0.000 0.291 136 G HA3 0.936 4.913 3.960 0.028 0.000 0.291 136 G C -0.406 174.549 174.900 0.091 0.000 1.423 136 G CA -0.012 45.141 45.100 0.088 0.000 0.843 136 G HN 1.820 nan 8.290 nan 0.000 0.486 137 G N -1.242 107.606 108.800 0.079 0.000 2.452 137 G HA2 0.731 4.708 3.960 0.028 0.000 0.224 137 G HA3 0.731 4.708 3.960 0.028 0.000 0.224 137 G C -0.386 174.566 174.900 0.088 0.000 1.208 137 G CA 1.151 46.310 45.100 0.098 0.000 0.946 137 G HN 1.894 nan 8.290 nan 0.000 0.481 138 T N -2.445 112.185 114.554 0.127 0.000 2.812 138 T HA 0.869 5.236 4.350 0.028 0.000 0.294 138 T C -0.503 174.316 174.700 0.197 0.000 1.159 138 T CA 0.220 62.386 62.100 0.110 0.000 1.008 138 T CB 1.633 70.525 68.868 0.039 0.000 1.289 138 T HN 2.165 nan 8.240 nan 0.000 0.514 139 A N 0.817 123.744 122.820 0.178 0.000 2.318 139 A HA 0.761 5.098 4.320 0.028 0.000 0.324 139 A C -0.470 177.189 177.584 0.125 0.000 1.170 139 A CA -0.724 51.450 52.037 0.229 0.000 0.810 139 A CB 1.001 20.160 19.000 0.264 0.000 1.198 139 A HN 0.789 nan 8.150 nan 0.000 0.484 140 Q N 0.449 120.310 119.800 0.102 0.000 2.423 140 Q HA 0.697 5.054 4.340 0.028 0.000 0.278 140 Q C -1.542 174.460 176.000 0.003 0.000 1.097 140 Q CA -0.881 54.938 55.803 0.028 0.000 0.809 140 Q CB 2.986 31.697 28.738 -0.046 0.000 1.391 140 Q HN 0.501 nan 8.270 nan 0.000 0.428 141 V N 1.814 121.722 119.914 -0.010 0.000 2.668 141 V HA 0.176 4.314 4.120 0.028 0.000 0.304 141 V C -0.887 175.191 176.094 -0.026 0.000 1.071 141 V CA -0.725 61.559 62.300 -0.027 0.000 0.894 141 V CB 1.902 33.717 31.823 -0.014 0.000 1.008 141 V HN 0.897 nan 8.190 nan 0.000 0.425 142 D N 3.828 124.204 120.400 -0.039 0.000 2.708 142 D HA -0.202 4.455 4.640 0.028 0.000 0.236 142 D C 1.337 177.620 176.300 -0.029 0.000 1.146 142 D CA 1.713 55.692 54.000 -0.035 0.000 0.662 142 D CB -0.971 39.813 40.800 -0.026 0.000 1.059 142 D HN 1.566 nan 8.370 nan 0.000 0.428 143 G N -0.628 108.152 108.800 -0.033 0.000 2.155 143 G HA2 -0.378 3.599 3.960 0.028 0.000 0.257 143 G HA3 -0.378 3.599 3.960 0.028 0.000 0.257 143 G C 0.295 175.166 174.900 -0.048 0.000 0.983 143 G CA 1.052 46.127 45.100 -0.042 0.000 0.676 143 G HN 0.520 nan 8.290 nan 0.000 0.528 144 K N -0.580 119.799 120.400 -0.035 0.000 2.221 144 K HA 0.649 4.987 4.320 0.028 0.000 0.243 144 K C -0.018 176.570 176.600 -0.021 0.000 0.968 144 K CA -1.005 55.268 56.287 -0.024 0.000 0.846 144 K CB 2.644 35.141 32.500 -0.005 0.000 1.141 144 K HN -0.013 nan 8.250 nan 0.000 0.434 145 V N 3.117 123.023 119.914 -0.012 0.000 2.408 145 V HA -0.002 4.135 4.120 0.028 0.000 0.267 145 V C 1.059 177.179 176.094 0.044 0.000 1.047 145 V CA -0.133 62.170 62.300 0.004 0.000 0.937 145 V CB 0.920 32.742 31.823 -0.003 0.000 0.999 145 V HN 0.758 nan 8.190 nan 0.000 0.472 146 V N 2.255 122.213 119.914 0.073 0.000 3.307 146 V HA 0.726 4.863 4.120 0.028 0.000 0.253 146 V C 0.651 176.851 176.094 0.176 0.000 1.149 146 V CA 0.869 63.241 62.300 0.120 0.000 1.112 146 V CB 0.028 31.928 31.823 0.127 0.000 0.777 146 V HN 0.915 nan 8.190 nan 0.000 0.464 147 A N 0.613 123.520 122.820 0.145 0.000 2.601 147 A HA 0.788 5.125 4.320 0.028 0.000 0.291 147 A C -1.168 176.445 177.584 0.048 0.000 1.075 147 A CA -0.253 51.858 52.037 0.123 0.000 0.671 147 A CB 1.379 20.531 19.000 0.253 0.000 1.277 147 A HN 0.665 nan 8.150 nan 0.000 0.417 148 E N -0.240 119.936 120.200 -0.040 0.000 2.372 148 E HA 0.777 5.144 4.350 0.028 0.000 0.279 148 E C -0.751 175.801 176.600 -0.081 0.000 0.946 148 E CA -0.639 55.743 56.400 -0.029 0.000 0.769 148 E CB 1.998 31.684 29.700 -0.022 0.000 1.230 148 E HN 2.057 nan 8.360 nan 0.000 0.442 149 A N 1.659 124.457 122.820 -0.037 0.000 2.566 149 A HA 0.600 4.937 4.320 0.028 0.000 0.290 149 A C -1.655 175.926 177.584 -0.004 0.000 1.071 149 A CA -0.825 51.183 52.037 -0.048 0.000 0.658 149 A CB 1.862 20.820 19.000 -0.070 0.000 1.285 149 A HN 0.625 nan 8.150 nan 0.000 0.427 150 E N -0.419 119.784 120.200 0.005 0.000 2.266 150 E HA 0.658 5.025 4.350 0.028 0.000 0.268 150 E C -1.806 174.835 176.600 0.067 0.000 0.879 150 E CA -0.560 55.866 56.400 0.043 0.000 0.762 150 E CB 2.174 31.899 29.700 0.042 0.000 1.199 150 E HN 0.480 nan 8.360 nan 0.000 0.422 151 L N 1.945 123.246 121.223 0.130 0.000 2.409 151 L HA 0.519 4.876 4.340 0.028 0.000 0.262 151 L C -0.724 176.346 176.870 0.333 0.000 0.992 151 L CA -0.757 54.225 54.840 0.237 0.000 0.817 151 L CB 1.725 43.907 42.059 0.205 0.000 1.350 151 L HN 0.288 nan 8.230 nan 0.000 0.411 152 K N 1.604 122.204 120.400 0.333 0.000 2.323 152 K HA 0.919 5.256 4.320 0.028 0.000 0.259 152 K C -1.227 175.407 176.600 0.057 0.000 0.947 152 K CA -0.323 56.077 56.287 0.188 0.000 0.819 152 K CB 1.702 34.273 32.500 0.119 0.000 1.109 152 K HN 0.809 nan 8.250 nan 0.000 0.429 153 A N 4.468 127.164 122.820 -0.208 0.000 2.384 153 A HA 0.698 5.035 4.320 0.028 0.000 0.312 153 A C -1.299 176.065 177.584 -0.367 0.000 1.113 153 A CA -0.970 50.667 52.037 -0.666 0.000 0.779 153 A CB 1.520 19.691 19.000 -1.382 0.000 1.307 153 A HN 0.803 nan 8.150 nan 0.000 0.436 154 M N 2.082 121.360 119.600 -0.536 0.000 2.326 154 M HA 0.553 5.050 4.480 0.028 0.000 0.306 154 M C -1.812 174.215 176.300 -0.455 0.000 1.054 154 M CA -0.553 54.496 55.300 -0.417 0.000 0.922 154 M CB 1.126 33.437 32.600 -0.482 0.000 1.632 154 M HN 0.629 nan 8.290 nan 0.000 0.436 155 I N 4.043 124.498 120.570 -0.190 0.000 2.315 155 I HA 0.580 4.768 4.170 0.028 0.000 0.291 155 I C -0.050 176.052 176.117 -0.025 0.000 1.006 155 I CA -0.379 60.868 61.300 -0.087 0.000 1.265 155 I CB 1.384 39.418 38.000 0.057 0.000 1.387 155 I HN 0.793 nan 8.210 nan 0.000 0.475 156 A N 5.884 128.689 122.820 -0.025 0.000 2.437 156 A HA 0.660 4.997 4.320 0.028 0.000 0.288 156 A C -0.725 176.872 177.584 0.022 0.000 1.201 156 A CA -0.677 51.377 52.037 0.028 0.000 0.795 156 A CB 1.240 20.284 19.000 0.073 0.000 1.359 156 A HN 0.543 nan 8.150 nan 0.000 0.435 157 E N 0.724 120.938 120.200 0.025 0.000 2.259 157 E HA 0.167 4.535 4.350 0.028 0.000 0.281 157 E C 0.733 177.329 176.600 -0.007 0.000 1.037 157 E CA -0.148 56.248 56.400 -0.007 0.000 0.854 157 E CB 1.468 31.169 29.700 0.001 0.000 1.051 157 E HN 0.652 nan 8.360 nan 0.000 0.409 158 R N 2.259 122.737 120.500 -0.037 0.000 2.072 158 R HA -0.071 4.286 4.340 0.028 0.000 0.221 158 R C 0.390 176.672 176.300 -0.029 0.000 1.166 158 R CA 0.607 56.687 56.100 -0.033 0.000 0.917 158 R CB 0.069 30.331 30.300 -0.063 0.000 0.815 158 R HN 0.430 nan 8.270 nan 0.000 0.444 159 E N 0.000 120.176 120.200 -0.040 0.000 2.725 159 E HA 0.000 4.367 4.350 0.028 0.000 0.291 159 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 159 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440