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 1uj2_1_A DATA FIRST_RESID 19 DATA SEQUENCE EPFLIGVSGG TASGKSSVCA KIVQLLGQNE VDYRQKQVVI LSQDSFYRVL DATA SEQUENCE TSEQKAKALK GQFNFDHPDA FDNELILKTL KEITEGKTVQ IPVYDFVSHS DATA SEQUENCE RKEETVTVYP ADVVLFEGIL AFYSQEVRDL FQMKLFVDTD ADTRLSRRVL DATA SEQUENCE RDISERGRDL EQILSQYITF VKPAFEEFCL PTKKYADVII PRGADNLVAI DATA SEQUENCE NLIVQHIQDI LNG 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.659 176.600 0.099 0.000 1.382 19 E CA 0.000 56.439 56.400 0.064 0.000 0.976 19 E CB 0.000 29.732 29.700 0.052 0.000 0.812 20 P HA 0.131 nan 4.420 nan 0.000 0.269 20 P C -0.609 176.803 177.300 0.187 0.000 1.209 20 P CA 0.128 63.310 63.100 0.138 0.000 0.776 20 P CB 0.188 31.955 31.700 0.111 0.000 0.876 21 F N 2.977 122.968 119.950 0.068 0.000 2.371 21 F HA 0.297 4.824 4.527 0.000 0.000 0.363 21 F C -0.563 175.307 175.800 0.116 0.000 1.122 21 F CA -0.780 57.270 58.000 0.084 0.000 1.129 21 F CB 0.413 39.458 39.000 0.076 0.000 1.173 21 F HN 0.052 nan 8.300 nan 0.000 0.489 22 L N 7.310 128.467 121.223 -0.109 0.000 2.289 22 L HA 0.434 4.774 4.340 -0.000 0.000 0.285 22 L C -0.378 176.476 176.870 -0.026 0.000 1.049 22 L CA -0.216 54.658 54.840 0.056 0.000 0.804 22 L CB 1.317 43.495 42.059 0.198 0.000 1.195 22 L HN 0.463 nan 8.230 nan 0.000 0.428 23 I N 2.602 123.201 120.570 0.048 0.000 2.382 23 I HA 0.446 4.616 4.170 -0.000 0.000 0.286 23 I C 0.556 176.494 176.117 -0.297 0.000 1.002 23 I CA -0.480 60.789 61.300 -0.051 0.000 1.135 23 I CB 1.711 39.773 38.000 0.103 0.000 1.288 23 I HN 0.666 nan 8.210 nan 0.000 0.448 24 G N 5.508 113.864 108.800 -0.741 0.000 2.377 24 G HA2 0.583 4.542 3.960 -0.000 0.000 0.299 24 G HA3 0.583 4.542 3.960 -0.000 0.000 0.299 24 G C -0.806 174.025 174.900 -0.114 0.000 1.150 24 G CA -0.271 44.201 45.100 -1.047 0.000 0.847 24 G HN 0.347 nan 8.290 nan 0.000 0.501 25 V N 1.205 121.040 119.914 -0.132 0.000 2.525 25 V HA 0.644 4.764 4.120 -0.000 0.000 0.299 25 V C 0.042 175.913 176.094 -0.371 0.000 1.034 25 V CA -0.602 61.634 62.300 -0.106 0.000 0.863 25 V CB 1.293 33.051 31.823 -0.108 0.000 0.999 25 V HN 0.841 nan 8.190 nan 0.000 0.423 26 S N 2.437 117.837 115.700 -0.501 0.000 2.810 26 S HA 1.028 5.498 4.470 -0.000 0.000 0.315 26 S C -0.223 173.916 174.600 -0.768 0.000 1.138 26 S CA 0.168 57.963 58.200 -0.675 0.000 0.889 26 S CB 2.068 64.656 63.200 -1.021 0.000 1.236 26 S HN 1.747 nan 8.310 nan 0.000 0.548 27 G N -0.558 107.747 108.800 -0.826 0.000 2.345 27 G HA2 0.416 4.376 3.960 -0.000 0.000 0.310 27 G HA3 0.416 4.376 3.960 -0.000 0.000 0.310 27 G C -0.216 174.546 174.900 -0.230 0.000 1.476 27 G CA -0.242 44.285 45.100 -0.955 0.000 0.978 27 G HN 1.006 nan 8.290 nan 0.000 0.656 28 G N -0.967 107.828 108.800 -0.007 0.000 2.684 28 G HA2 0.564 4.524 3.960 -0.000 0.000 0.255 28 G HA3 0.564 4.524 3.960 -0.000 0.000 0.255 28 G C 0.742 175.603 174.900 -0.066 0.000 1.219 28 G CA 0.812 45.917 45.100 0.009 0.000 0.901 28 G HN 1.470 nan 8.290 nan 0.000 0.548 29 T N -0.805 113.735 114.554 -0.024 0.000 2.934 29 T HA 0.324 4.674 4.350 -0.000 0.000 0.306 29 T C 1.380 176.046 174.700 -0.057 0.000 1.042 29 T CA 1.476 63.575 62.100 -0.003 0.000 1.145 29 T CB -0.153 68.756 68.868 0.069 0.000 0.982 29 T HN 2.160 nan 8.240 nan 0.000 0.544 30 A N 3.158 125.939 122.820 -0.066 0.000 2.826 30 A HA -0.192 4.128 4.320 -0.000 0.000 0.274 30 A C 1.739 179.273 177.584 -0.083 0.000 1.443 30 A CA 1.613 53.603 52.037 -0.078 0.000 0.833 30 A CB -2.548 16.405 19.000 -0.078 0.000 1.023 30 A HN 1.648 nan 8.150 nan 0.000 0.600 31 S N -2.242 113.401 115.700 -0.095 0.000 2.470 31 S HA 0.399 4.869 4.470 -0.000 0.000 0.225 31 S C 2.048 176.599 174.600 -0.080 0.000 1.006 31 S CA 1.306 59.449 58.200 -0.096 0.000 0.934 31 S CB 0.206 63.325 63.200 -0.136 0.000 0.778 31 S HN 2.521 nan 8.310 nan 0.000 0.517 32 G N 1.167 109.919 108.800 -0.081 0.000 2.183 32 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.168 32 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.168 32 G C 0.686 175.544 174.900 -0.069 0.000 1.008 32 G CA 0.115 45.177 45.100 -0.064 0.000 0.677 32 G HN 0.430 nan 8.290 nan 0.000 0.498 33 K N 0.814 121.157 120.400 -0.096 0.000 2.020 33 K HA -0.107 4.213 4.320 -0.000 0.000 0.212 33 K C 2.608 179.164 176.600 -0.073 0.000 1.050 33 K CA 1.903 58.128 56.287 -0.105 0.000 0.929 33 K CB -0.319 32.094 32.500 -0.144 0.000 0.714 33 K HN 0.316 nan 8.250 nan 0.000 0.443 34 S N 0.717 116.380 115.700 -0.061 0.000 2.356 34 S HA -0.162 4.308 4.470 -0.000 0.000 0.223 34 S C 2.161 176.746 174.600 -0.025 0.000 1.032 34 S CA 1.527 59.704 58.200 -0.038 0.000 1.005 34 S CB -0.278 62.906 63.200 -0.026 0.000 0.867 34 S HN 0.331 nan 8.310 nan 0.000 0.449 35 S N 0.655 116.338 115.700 -0.028 0.000 2.383 35 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 35 S C 1.898 176.491 174.600 -0.013 0.000 1.026 35 S CA 0.943 59.132 58.200 -0.019 0.000 0.981 35 S CB -0.352 62.835 63.200 -0.022 0.000 0.818 35 S HN 0.289 nan 8.310 nan 0.000 0.472 36 V N 1.016 120.919 119.914 -0.019 0.000 2.295 36 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 36 V C 2.631 178.725 176.094 -0.001 0.000 1.049 36 V CA 1.971 64.265 62.300 -0.010 0.000 1.024 36 V CB -0.931 30.882 31.823 -0.016 0.000 0.648 36 V HN 0.661 nan 8.190 nan 0.000 0.447 37 C N 0.061 119.357 119.300 -0.007 0.000 2.429 37 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 37 C C 3.075 178.074 174.990 0.015 0.000 1.262 37 C CA 0.728 59.749 59.018 0.006 0.000 1.733 37 C CB -1.376 26.361 27.740 -0.005 0.000 2.010 37 C HN 0.641 nan 8.230 nan 0.000 0.483 38 A N 0.368 123.193 122.820 0.010 0.000 1.902 38 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 38 A C 2.184 179.778 177.584 0.016 0.000 1.181 38 A CA 2.093 54.139 52.037 0.015 0.000 0.623 38 A CB -0.546 18.460 19.000 0.010 0.000 0.818 38 A HN 0.688 nan 8.150 nan 0.000 0.443 39 K N -0.269 120.139 120.400 0.012 0.000 2.057 39 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 39 K C 1.790 178.402 176.600 0.020 0.000 1.050 39 K CA 1.445 57.740 56.287 0.013 0.000 0.935 39 K CB -0.317 32.189 32.500 0.010 0.000 0.715 39 K HN 0.506 nan 8.250 nan 0.000 0.439 40 I N 0.422 121.007 120.570 0.024 0.000 2.127 40 I HA -0.292 3.877 4.170 -0.000 0.000 0.241 40 I C 2.165 178.303 176.117 0.034 0.000 1.075 40 I CA 1.093 62.413 61.300 0.032 0.000 1.334 40 I CB -0.249 37.776 38.000 0.041 0.000 1.040 40 I HN 0.007 nan 8.210 nan 0.000 0.405 41 V N 0.569 120.504 119.914 0.036 0.000 2.407 41 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 41 V C 2.488 178.600 176.094 0.030 0.000 1.055 41 V CA 1.820 64.142 62.300 0.038 0.000 1.049 41 V CB -0.710 31.138 31.823 0.042 0.000 0.662 41 V HN 0.528 nan 8.190 nan 0.000 0.455 42 Q N 0.018 119.833 119.800 0.025 0.000 2.079 42 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 42 Q C 2.149 178.159 176.000 0.018 0.000 0.974 42 Q CA 1.758 57.573 55.803 0.020 0.000 0.840 42 Q CB -0.235 28.513 28.738 0.016 0.000 0.898 42 Q HN 0.608 nan 8.270 nan 0.000 0.430 43 L N 0.426 121.660 121.223 0.019 0.000 2.275 43 L HA -0.094 4.246 4.340 -0.000 0.000 0.215 43 L C 2.119 178.999 176.870 0.017 0.000 1.119 43 L CA 0.364 55.215 54.840 0.017 0.000 0.790 43 L CB -0.135 41.935 42.059 0.018 0.000 0.919 43 L HN 0.167 nan 8.230 nan 0.000 0.443 44 L N -0.433 120.802 121.223 0.021 0.000 2.591 44 L HA 0.144 4.484 4.340 -0.000 0.000 0.228 44 L C 1.451 178.331 176.870 0.017 0.000 1.133 44 L CA 0.397 55.249 54.840 0.020 0.000 0.880 44 L CB -0.329 41.745 42.059 0.026 0.000 1.033 44 L HN 0.428 nan 8.230 nan 0.000 0.450 45 G N -0.317 108.493 108.800 0.016 0.000 2.153 45 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.252 45 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.252 45 G C 0.945 175.855 174.900 0.017 0.000 0.994 45 G CA 0.288 45.397 45.100 0.014 0.000 0.698 45 G HN 0.329 nan 8.290 nan 0.000 0.521 46 Q N -0.122 119.692 119.800 0.023 0.000 2.297 46 Q HA 0.027 4.367 4.340 -0.000 0.000 0.204 46 Q C 2.072 178.088 176.000 0.027 0.000 0.962 46 Q CA 0.881 56.701 55.803 0.028 0.000 0.879 46 Q CB -0.244 28.516 28.738 0.037 0.000 0.947 46 Q HN 0.616 nan 8.270 nan 0.000 0.462 47 N N 0.894 119.608 118.700 0.024 0.000 2.609 47 N HA -0.097 4.643 4.740 -0.000 0.000 0.190 47 N C 1.388 176.908 175.510 0.017 0.000 1.157 47 N CA 1.196 54.259 53.050 0.022 0.000 0.918 47 N CB 0.174 38.672 38.487 0.020 0.000 0.978 47 N HN 0.588 nan 8.380 nan 0.000 0.448 48 E N -0.305 119.904 120.200 0.015 0.000 2.447 48 E HA 0.159 4.509 4.350 -0.000 0.000 0.204 48 E C 0.700 177.305 176.600 0.008 0.000 0.977 48 E CA -0.104 56.301 56.400 0.010 0.000 0.950 48 E CB 0.008 29.713 29.700 0.008 0.000 0.975 48 E HN 0.033 nan 8.360 nan 0.000 0.496 49 V N 2.657 122.577 119.914 0.010 0.000 2.811 49 V HA 0.102 4.222 4.120 -0.000 0.000 0.302 49 V C 0.459 176.554 176.094 0.002 0.000 1.063 49 V CA -0.601 61.702 62.300 0.006 0.000 1.088 49 V CB 1.604 33.434 31.823 0.012 0.000 0.982 49 V HN 0.571 nan 8.190 nan 0.000 0.485 50 D N 2.795 123.187 120.400 -0.012 0.000 2.493 50 D HA -0.001 4.639 4.640 -0.000 0.000 0.240 50 D C 1.277 177.557 176.300 -0.032 0.000 1.142 50 D CA 0.744 54.727 54.000 -0.029 0.000 0.872 50 D CB 0.856 41.626 40.800 -0.050 0.000 1.173 50 D HN 0.697 nan 8.370 nan 0.000 0.467 51 Y N 4.368 124.656 120.300 -0.020 0.000 2.181 51 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 51 Y C 2.465 178.335 175.900 -0.049 0.000 1.179 51 Y CA 2.227 60.338 58.100 0.018 0.000 1.179 51 Y CB -0.786 37.712 38.460 0.063 0.000 0.973 51 Y HN 0.599 nan 8.280 nan 0.000 0.519 52 R N -0.374 119.952 120.500 -0.290 0.000 2.235 52 R HA 0.064 4.404 4.340 -0.000 0.000 0.213 52 R C 2.056 178.193 176.300 -0.271 0.000 1.059 52 R CA 1.031 56.726 56.100 -0.674 0.000 0.997 52 R CB -0.013 29.861 30.300 -0.709 0.000 0.884 52 R HN 0.746 nan 8.270 nan 0.000 0.462 53 Q N 1.120 120.851 119.800 -0.115 0.000 2.135 53 Q HA 0.172 4.512 4.340 -0.000 0.000 0.222 53 Q C -0.100 175.905 176.000 0.010 0.000 0.808 53 Q CA -0.206 55.573 55.803 -0.040 0.000 1.049 53 Q CB 0.167 28.879 28.738 -0.043 0.000 1.168 53 Q HN 0.204 nan 8.270 nan 0.000 0.483 54 K N 0.878 121.300 120.400 0.036 0.000 2.448 54 K HA 0.086 4.406 4.320 -0.000 0.000 0.278 54 K C 0.607 177.246 176.600 0.066 0.000 1.009 54 K CA 0.094 56.414 56.287 0.055 0.000 0.995 54 K CB 0.698 33.245 32.500 0.078 0.000 0.917 54 K HN 0.466 nan 8.250 nan 0.000 0.481 55 Q N 0.782 120.615 119.800 0.055 0.000 2.339 55 Q HA 0.040 4.380 4.340 -0.000 0.000 0.205 55 Q C -0.179 175.865 176.000 0.074 0.000 0.925 55 Q CA 0.499 56.337 55.803 0.058 0.000 0.898 55 Q CB 0.745 29.507 28.738 0.039 0.000 1.013 55 Q HN 0.288 nan 8.270 nan 0.000 0.504 56 V N 1.773 121.732 119.914 0.074 0.000 2.531 56 V HA 0.403 4.523 4.120 -0.000 0.000 0.301 56 V C -0.299 175.850 176.094 0.091 0.000 1.034 56 V CA -0.831 61.521 62.300 0.087 0.000 0.865 56 V CB 1.634 33.502 31.823 0.075 0.000 0.995 56 V HN 0.027 nan 8.190 nan 0.000 0.424 57 V N 2.678 122.656 119.914 0.107 0.000 3.102 57 V HA 0.749 4.869 4.120 -0.000 0.000 0.312 57 V C -0.758 175.405 176.094 0.114 0.000 1.135 57 V CA -0.940 61.424 62.300 0.107 0.000 1.022 57 V CB 2.384 34.279 31.823 0.120 0.000 1.056 57 V HN 0.653 nan 8.190 nan 0.000 0.436 58 I N 2.468 123.100 120.570 0.102 0.000 2.433 58 I HA 0.553 4.723 4.170 -0.000 0.000 0.292 58 I C -1.130 175.054 176.117 0.113 0.000 1.001 58 I CA -0.566 60.790 61.300 0.094 0.000 1.119 58 I CB 1.835 39.870 38.000 0.057 0.000 1.289 58 I HN 0.425 nan 8.210 nan 0.000 0.438 59 L N 4.967 126.277 121.223 0.144 0.000 2.346 59 L HA 0.484 4.824 4.340 -0.000 0.000 0.276 59 L C -0.259 176.613 176.870 0.004 0.000 1.006 59 L CA 0.053 55.013 54.840 0.200 0.000 0.817 59 L CB 2.081 44.411 42.059 0.451 0.000 1.272 59 L HN 0.491 nan 8.230 nan 0.000 0.421 60 S N 1.376 117.089 115.700 0.022 0.000 2.451 60 S HA 0.251 4.721 4.470 -0.000 0.000 0.301 60 S C 0.671 175.246 174.600 -0.043 0.000 1.116 60 S CA -0.511 57.621 58.200 -0.113 0.000 1.093 60 S CB 1.689 64.900 63.200 0.017 0.000 1.017 60 S HN 0.689 nan 8.310 nan 0.000 0.482 61 Q N 1.646 121.244 119.800 -0.338 0.000 2.226 61 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 61 Q C 0.394 176.532 176.000 0.229 0.000 0.975 61 Q CA 1.507 57.263 55.803 -0.077 0.000 0.866 61 Q CB 0.018 28.531 28.738 -0.376 0.000 0.915 61 Q HN 0.631 nan 8.270 nan 0.000 0.440 62 D N -0.448 120.045 120.400 0.155 0.000 2.310 62 D HA -0.077 4.562 4.640 -0.000 0.000 0.212 62 D C 1.605 177.906 176.300 0.002 0.000 0.965 62 D CA 0.677 54.748 54.000 0.118 0.000 0.879 62 D CB -0.044 41.020 40.800 0.441 0.000 0.921 62 D HN 0.114 nan 8.370 nan 0.000 0.510 63 S N -0.219 115.506 115.700 0.042 0.000 2.447 63 S HA -0.070 4.400 4.470 -0.000 0.000 0.233 63 S C 0.946 175.334 174.600 -0.354 0.000 1.006 63 S CA 0.411 58.504 58.200 -0.178 0.000 0.957 63 S CB -0.136 62.856 63.200 -0.347 0.000 0.773 63 S HN 0.255 nan 8.310 nan 0.000 0.507 64 F N 0.038 120.009 119.950 0.034 0.000 2.668 64 F HA 0.362 4.888 4.527 -0.001 0.000 0.297 64 F C 0.328 176.133 175.800 0.008 0.000 1.124 64 F CA -1.124 56.917 58.000 0.070 0.000 1.353 64 F CB -0.564 38.524 39.000 0.147 0.000 0.992 64 F HN 0.072 nan 8.300 nan 0.000 0.524 65 Y N 1.286 121.509 120.300 -0.128 0.000 2.597 65 Y HA 0.124 4.673 4.550 -0.000 0.000 0.336 65 Y C 1.235 177.062 175.900 -0.121 0.000 1.216 65 Y CA -0.291 57.578 58.100 -0.385 0.000 1.463 65 Y CB 0.490 38.325 38.460 -1.043 0.000 1.303 65 Y HN -0.038 nan 8.280 nan 0.000 0.576 66 R N 1.397 121.997 120.500 0.166 0.000 2.641 66 R HA 0.211 4.551 4.340 -0.000 0.000 0.269 66 R C -0.857 175.520 176.300 0.128 0.000 1.074 66 R CA -0.625 55.559 56.100 0.140 0.000 1.133 66 R CB 0.509 30.883 30.300 0.124 0.000 1.029 66 R HN 0.371 nan 8.270 nan 0.000 0.488 67 V N 4.708 124.676 119.914 0.090 0.000 2.585 67 V HA 0.032 4.152 4.120 -0.000 0.000 0.296 67 V C 0.624 176.716 176.094 -0.003 0.000 1.035 67 V CA 0.222 62.556 62.300 0.057 0.000 1.084 67 V CB 0.404 32.248 31.823 0.035 0.000 0.953 67 V HN 0.475 nan 8.190 nan 0.000 0.483 68 L N 4.798 125.991 121.223 -0.049 0.000 2.399 68 L HA 0.443 4.783 4.340 -0.000 0.000 0.266 68 L C 0.951 177.750 176.870 -0.118 0.000 1.114 68 L CA -0.415 54.326 54.840 -0.165 0.000 0.804 68 L CB 1.492 43.383 42.059 -0.281 0.000 1.146 68 L HN 0.805 nan 8.230 nan 0.000 0.451 69 T N -1.865 112.611 114.554 -0.129 0.000 2.816 69 T HA 0.130 4.480 4.350 -0.000 0.000 0.282 69 T C 1.168 175.813 174.700 -0.092 0.000 0.993 69 T CA -0.595 61.456 62.100 -0.082 0.000 0.994 69 T CB 1.279 70.110 68.868 -0.062 0.000 1.025 69 T HN 0.541 nan 8.240 nan 0.000 0.529 70 S N 0.373 116.036 115.700 -0.061 0.000 2.370 70 S HA -0.139 4.331 4.470 -0.000 0.000 0.226 70 S C 1.994 176.557 174.600 -0.061 0.000 1.033 70 S CA 1.565 59.733 58.200 -0.054 0.000 1.011 70 S CB -0.490 62.689 63.200 -0.034 0.000 0.852 70 S HN 0.801 nan 8.310 nan 0.000 0.457 71 E N 1.015 121.182 120.200 -0.055 0.000 2.051 71 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 71 E C 2.385 178.941 176.600 -0.073 0.000 0.991 71 E CA 1.053 57.425 56.400 -0.045 0.000 0.799 71 E CB -0.228 29.457 29.700 -0.026 0.000 0.748 71 E HN 0.587 nan 8.360 nan 0.000 0.449 72 Q N 0.861 120.584 119.800 -0.128 0.000 2.061 72 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 72 Q C 2.173 177.972 176.000 -0.335 0.000 0.984 72 Q CA 1.382 57.026 55.803 -0.266 0.000 0.846 72 Q CB -0.160 28.293 28.738 -0.476 0.000 0.902 72 Q HN 0.078 nan 8.270 nan 0.000 0.421 73 K N 0.546 120.795 120.400 -0.252 0.000 2.057 73 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 73 K C 2.043 178.564 176.600 -0.132 0.000 1.049 73 K CA 1.150 57.322 56.287 -0.192 0.000 0.931 73 K CB -0.178 32.260 32.500 -0.104 0.000 0.714 73 K HN 0.200 nan 8.250 nan 0.000 0.440 74 A N 1.450 124.218 122.820 -0.086 0.000 1.865 74 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 74 A C 1.951 179.514 177.584 -0.035 0.000 1.191 74 A CA 1.954 53.966 52.037 -0.043 0.000 0.623 74 A CB -0.495 18.489 19.000 -0.026 0.000 0.826 74 A HN 0.315 nan 8.150 nan 0.000 0.444 75 K N -0.567 119.812 120.400 -0.035 0.000 2.097 75 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 75 K C 2.312 178.914 176.600 0.004 0.000 1.049 75 K CA 1.067 57.361 56.287 0.012 0.000 0.933 75 K CB -0.339 32.195 32.500 0.057 0.000 0.717 75 K HN 0.466 nan 8.250 nan 0.000 0.442 76 A N 1.529 124.287 122.820 -0.103 0.000 1.908 76 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 76 A C 2.063 179.533 177.584 -0.190 0.000 1.181 76 A CA 1.242 53.174 52.037 -0.175 0.000 0.627 76 A CB -0.644 18.092 19.000 -0.441 0.000 0.818 76 A HN 0.188 nan 8.150 nan 0.000 0.445 77 L N -1.083 120.066 121.223 -0.123 0.000 2.265 77 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 77 L C 2.810 179.722 176.870 0.069 0.000 1.117 77 L CA 1.557 56.412 54.840 0.026 0.000 0.782 77 L CB -0.419 41.663 42.059 0.039 0.000 0.914 77 L HN 0.539 nan 8.230 nan 0.000 0.441 78 K N -0.173 120.262 120.400 0.060 0.000 2.372 78 K HA 0.358 4.678 4.320 -0.000 0.000 0.200 78 K C 1.279 177.954 176.600 0.126 0.000 1.022 78 K CA 0.490 56.828 56.287 0.084 0.000 1.125 78 K CB -0.211 32.331 32.500 0.070 0.000 0.855 78 K HN 0.408 nan 8.250 nan 0.000 0.524 79 G N 0.895 109.789 108.800 0.157 0.000 2.198 79 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 79 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 79 G C 0.532 175.619 174.900 0.313 0.000 1.025 79 G CA 0.603 45.844 45.100 0.235 0.000 0.769 79 G HN 0.631 nan 8.290 nan 0.000 0.507 80 Q N -1.472 118.487 119.800 0.264 0.000 2.172 80 Q HA 0.439 4.779 4.340 -0.000 0.000 0.217 80 Q C 0.037 176.128 176.000 0.152 0.000 0.832 80 Q CA -0.371 55.649 55.803 0.361 0.000 1.010 80 Q CB 0.842 29.710 28.738 0.217 0.000 1.133 80 Q HN 0.506 nan 8.270 nan 0.000 0.489 81 F N 1.173 120.953 119.950 -0.283 0.000 2.480 81 F HA 0.402 4.929 4.527 -0.000 0.000 0.329 81 F C -0.230 174.857 175.800 -1.188 0.000 1.091 81 F CA -1.295 56.266 58.000 -0.733 0.000 0.972 81 F CB 1.176 39.688 39.000 -0.814 0.000 1.150 81 F HN -0.167 nan 8.300 nan 0.000 0.467 82 N N 5.397 122.797 118.700 -2.168 0.000 2.555 82 N HA 0.096 4.836 4.740 -0.000 0.000 0.244 82 N C -0.108 174.842 175.510 -0.934 0.000 1.114 82 N CA 0.114 52.236 53.050 -1.547 0.000 0.963 82 N CB -0.330 37.465 38.487 -1.152 0.000 1.276 82 N HN 0.597 nan 8.380 nan 0.000 0.510 83 F N 0.549 120.347 119.950 -0.254 0.000 2.797 83 F HA 0.142 4.669 4.527 -0.000 0.000 0.302 83 F C 0.832 176.742 175.800 0.182 0.000 1.130 83 F CA 0.018 58.024 58.000 0.009 0.000 1.387 83 F CB 0.535 39.512 39.000 -0.039 0.000 1.107 83 F HN 0.344 nan 8.300 nan 0.000 0.577 84 D N -2.554 118.013 120.400 0.278 0.000 2.398 84 D HA -0.033 4.607 4.640 -0.000 0.000 0.210 84 D C 0.618 177.071 176.300 0.256 0.000 1.094 84 D CA 0.173 54.378 54.000 0.343 0.000 0.839 84 D CB 0.151 41.143 40.800 0.320 0.000 0.963 84 D HN 0.120 nan 8.370 nan 0.000 0.506 85 H N 0.450 119.539 119.070 0.031 0.000 2.487 85 H HA 0.136 4.691 4.556 -0.000 0.000 0.333 85 H C -1.741 173.472 175.328 -0.192 0.000 1.114 85 H CA -1.901 54.021 56.048 -0.210 0.000 1.310 85 H CB 1.914 31.544 29.762 -0.220 0.000 1.462 85 H HN -0.218 nan 8.280 nan 0.000 0.516 86 P HA -0.158 nan 4.420 nan 0.000 0.217 86 P C 0.762 178.151 177.300 0.149 0.000 1.148 86 P CA 1.280 64.204 63.100 -0.293 0.000 0.834 86 P CB 0.348 31.609 31.700 -0.732 0.000 0.783 87 D N -0.985 119.615 120.400 0.332 0.000 2.309 87 D HA -0.087 4.553 4.640 -0.000 0.000 0.212 87 D C 1.822 178.212 176.300 0.149 0.000 0.968 87 D CA 1.104 55.218 54.000 0.190 0.000 0.882 87 D CB -0.552 40.257 40.800 0.015 0.000 0.918 87 D HN 0.135 nan 8.370 nan 0.000 0.503 88 A N -0.281 122.637 122.820 0.164 0.000 2.119 88 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 88 A C 0.618 178.219 177.584 0.029 0.000 1.153 88 A CA 0.384 52.495 52.037 0.123 0.000 0.692 88 A CB -0.232 18.849 19.000 0.134 0.000 0.799 88 A HN 0.044 nan 8.150 nan 0.000 0.458 89 F N -0.618 119.404 119.950 0.121 0.000 2.432 89 F HA 0.377 4.904 4.527 -0.001 0.000 0.329 89 F C 0.348 176.191 175.800 0.073 0.000 1.076 89 F CA -1.302 56.723 58.000 0.040 0.000 1.018 89 F CB 0.875 39.834 39.000 -0.068 0.000 1.201 89 F HN -0.059 nan 8.300 nan 0.000 0.489 90 D N 1.951 122.526 120.400 0.292 0.000 2.494 90 D HA 0.068 4.708 4.640 -0.000 0.000 0.217 90 D C 0.560 176.955 176.300 0.158 0.000 1.153 90 D CA 0.135 54.258 54.000 0.206 0.000 0.954 90 D CB -0.063 40.869 40.800 0.220 0.000 1.034 90 D HN 0.404 nan 8.370 nan 0.000 0.518 91 N N 2.271 121.038 118.700 0.111 0.000 2.309 91 N HA -0.160 4.580 4.740 -0.000 0.000 0.182 91 N C 1.419 176.909 175.510 -0.033 0.000 1.018 91 N CA 0.441 53.503 53.050 0.021 0.000 0.876 91 N CB 0.214 38.723 38.487 0.036 0.000 0.972 91 N HN 0.645 nan 8.380 nan 0.000 0.434 92 E N 0.791 120.994 120.200 0.005 0.000 2.072 92 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 92 E C 1.908 178.493 176.600 -0.025 0.000 0.985 92 E CA 0.484 56.874 56.400 -0.016 0.000 0.801 92 E CB 0.012 29.718 29.700 0.010 0.000 0.750 92 E HN 0.061 nan 8.360 nan 0.000 0.452 93 L N 1.114 122.353 121.223 0.027 0.000 2.093 93 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 93 L C 2.038 178.853 176.870 -0.091 0.000 1.085 93 L CA 1.377 56.261 54.840 0.074 0.000 0.755 93 L CB -0.309 41.904 42.059 0.256 0.000 0.904 93 L HN 0.254 nan 8.230 nan 0.000 0.435 94 I N -1.379 119.004 120.570 -0.311 0.000 2.142 94 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 94 I C 2.331 178.175 176.117 -0.454 0.000 1.078 94 I CA 1.241 62.126 61.300 -0.691 0.000 1.343 94 I CB -0.384 37.272 38.000 -0.574 0.000 1.046 94 I HN 0.302 nan 8.210 nan 0.000 0.405 95 L N 1.307 122.348 121.223 -0.304 0.000 2.017 95 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 95 L C 2.511 179.266 176.870 -0.193 0.000 1.073 95 L CA 1.951 56.635 54.840 -0.260 0.000 0.745 95 L CB -0.764 41.180 42.059 -0.192 0.000 0.894 95 L HN 0.150 nan 8.230 nan 0.000 0.432 96 K N -1.573 118.750 120.400 -0.128 0.000 2.097 96 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 96 K C 1.764 178.328 176.600 -0.060 0.000 1.049 96 K CA 1.866 58.108 56.287 -0.075 0.000 0.933 96 K CB -0.196 32.285 32.500 -0.032 0.000 0.717 96 K HN 0.408 nan 8.250 nan 0.000 0.442 97 T N 1.904 116.422 114.554 -0.060 0.000 2.777 97 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 97 T C 1.829 176.501 174.700 -0.047 0.000 1.040 97 T CA 1.141 63.241 62.100 -0.000 0.000 1.141 97 T CB -0.076 68.859 68.868 0.112 0.000 0.868 97 T HN 0.160 nan 8.240 nan 0.000 0.444 98 L N 0.380 121.514 121.223 -0.150 0.000 2.093 98 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 98 L C 2.652 179.449 176.870 -0.122 0.000 1.085 98 L CA 1.308 56.049 54.840 -0.164 0.000 0.755 98 L CB -0.411 41.451 42.059 -0.327 0.000 0.904 98 L HN 0.216 nan 8.230 nan 0.000 0.435 99 K N 0.030 120.355 120.400 -0.125 0.000 2.057 99 K HA -0.177 4.142 4.320 -0.000 0.000 0.207 99 K C 1.999 178.568 176.600 -0.053 0.000 1.049 99 K CA 1.367 57.597 56.287 -0.095 0.000 0.931 99 K CB -0.071 32.373 32.500 -0.093 0.000 0.714 99 K HN 0.340 nan 8.250 nan 0.000 0.440 100 E N 0.721 120.899 120.200 -0.037 0.000 2.077 100 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 100 E C 2.042 178.642 176.600 -0.001 0.000 0.989 100 E CA 0.989 57.381 56.400 -0.014 0.000 0.800 100 E CB -0.106 29.592 29.700 -0.003 0.000 0.746 100 E HN 0.283 nan 8.360 nan 0.000 0.452 101 I N 1.304 121.876 120.570 0.003 0.000 2.226 101 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 101 I C 2.792 178.922 176.117 0.023 0.000 1.100 101 I CA 1.584 62.900 61.300 0.025 0.000 1.374 101 I CB -0.533 37.494 38.000 0.044 0.000 1.057 101 I HN 0.245 nan 8.210 nan 0.000 0.413 102 T N -1.997 112.557 114.554 -0.001 0.000 2.962 102 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 102 T C 1.387 176.090 174.700 0.005 0.000 1.088 102 T CA 1.048 63.148 62.100 -0.001 0.000 1.127 102 T CB -0.399 68.449 68.868 -0.034 0.000 0.883 102 T HN 0.442 nan 8.240 nan 0.000 0.493 103 E N 0.900 121.101 120.200 0.001 0.000 2.489 103 E HA 0.326 4.676 4.350 -0.000 0.000 0.193 103 E C 1.494 178.104 176.600 0.017 0.000 1.057 103 E CA 0.089 56.492 56.400 0.004 0.000 0.866 103 E CB -0.199 29.499 29.700 -0.003 0.000 0.916 103 E HN 0.685 nan 8.360 nan 0.000 0.500 104 G N 2.081 110.897 108.800 0.027 0.000 2.143 104 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.249 104 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.249 104 G C 0.142 175.065 174.900 0.039 0.000 0.981 104 G CA -0.027 45.096 45.100 0.039 0.000 0.665 104 G HN 0.047 nan 8.290 nan 0.000 0.528 105 K N 0.712 121.128 120.400 0.027 0.000 2.202 105 K HA 0.439 4.759 4.320 -0.000 0.000 0.264 105 K C 0.326 176.932 176.600 0.011 0.000 1.010 105 K CA -0.150 56.148 56.287 0.019 0.000 0.940 105 K CB 0.754 33.260 32.500 0.009 0.000 0.983 105 K HN 0.110 nan 8.250 nan 0.000 0.475 106 T N 1.700 116.248 114.554 -0.009 0.000 2.817 106 T HA 0.297 4.647 4.350 -0.000 0.000 0.293 106 T C 0.171 174.820 174.700 -0.085 0.000 0.964 106 T CA -0.655 61.397 62.100 -0.079 0.000 1.085 106 T CB 0.615 69.403 68.868 -0.133 0.000 0.921 106 T HN 0.433 nan 8.240 nan 0.000 0.502 107 V N 1.641 121.499 119.914 -0.094 0.000 3.074 107 V HA 0.676 4.796 4.120 -0.000 0.000 0.314 107 V C -0.949 175.105 176.094 -0.066 0.000 1.117 107 V CA -1.172 61.101 62.300 -0.046 0.000 1.014 107 V CB 2.114 33.950 31.823 0.021 0.000 1.057 107 V HN 0.702 nan 8.190 nan 0.000 0.438 108 Q N 1.668 121.452 119.800 -0.025 0.000 2.316 108 Q HA 0.657 4.997 4.340 -0.000 0.000 0.264 108 Q C -1.326 174.672 176.000 -0.003 0.000 0.987 108 Q CA -0.427 55.358 55.803 -0.031 0.000 0.852 108 Q CB 2.800 31.520 28.738 -0.031 0.000 1.287 108 Q HN 0.764 nan 8.270 nan 0.000 0.448 109 I N 4.329 124.881 120.570 -0.030 0.000 2.433 109 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 109 I C -2.116 173.904 176.117 -0.161 0.000 1.001 109 I CA -2.357 58.887 61.300 -0.094 0.000 1.119 109 I CB 2.033 40.008 38.000 -0.042 0.000 1.289 109 I HN 0.299 nan 8.210 nan 0.000 0.438 110 P HA 0.086 nan 4.420 nan 0.000 0.271 110 P C -0.772 176.429 177.300 -0.165 0.000 1.233 110 P CA -0.150 62.837 63.100 -0.188 0.000 0.789 110 P CB 1.077 32.660 31.700 -0.195 0.000 0.951 111 V N 1.908 121.770 119.914 -0.088 0.000 2.444 111 V HA 0.234 4.354 4.120 -0.000 0.000 0.294 111 V C -0.494 175.580 176.094 -0.033 0.000 1.022 111 V CA -0.550 61.717 62.300 -0.056 0.000 0.850 111 V CB 1.033 32.826 31.823 -0.050 0.000 0.992 111 V HN 0.445 nan 8.190 nan 0.000 0.426 112 Y N 3.380 123.562 120.300 -0.197 0.000 2.361 112 Y HA 0.538 5.088 4.550 -0.000 0.000 0.332 112 Y C -0.038 175.641 175.900 -0.368 0.000 1.101 112 Y CA -0.701 57.224 58.100 -0.292 0.000 1.137 112 Y CB 1.559 39.802 38.460 -0.361 0.000 1.207 112 Y HN 0.630 nan 8.280 nan 0.000 0.463 113 D N 4.985 124.825 120.400 -0.935 0.000 2.441 113 D HA 0.128 4.768 4.640 -0.000 0.000 0.231 113 D C -0.046 175.725 176.300 -0.882 0.000 1.073 113 D CA -0.180 53.425 54.000 -0.658 0.000 0.850 113 D CB 0.434 40.969 40.800 -0.441 0.000 1.062 113 D HN 0.585 nan 8.370 nan 0.000 0.524 114 F N 1.964 121.670 119.950 -0.407 0.000 2.407 114 F HA -0.111 4.416 4.527 0.000 0.000 0.299 114 F C 2.352 177.832 175.800 -0.532 0.000 1.097 114 F CA 0.219 57.980 58.000 -0.399 0.000 1.422 114 F CB 0.080 38.972 39.000 -0.179 0.000 1.067 114 F HN 0.297 nan 8.300 nan 0.000 0.539 115 V N -0.598 119.175 119.914 -0.236 0.000 2.427 115 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 115 V C 2.030 177.897 176.094 -0.378 0.000 1.051 115 V CA 2.066 64.214 62.300 -0.254 0.000 1.048 115 V CB -0.722 31.017 31.823 -0.139 0.000 0.666 115 V HN 0.472 nan 8.190 nan 0.000 0.456 116 S N -2.428 113.033 115.700 -0.400 0.000 2.539 116 S HA 0.072 4.542 4.470 -0.000 0.000 0.221 116 S C 0.610 175.053 174.600 -0.261 0.000 0.987 116 S CA -0.200 57.831 58.200 -0.282 0.000 0.929 116 S CB -0.163 62.922 63.200 -0.191 0.000 0.832 116 S HN 0.664 nan 8.310 nan 0.000 0.492 117 H N 1.713 120.584 119.070 -0.332 0.000 2.770 117 H HA -0.133 4.423 4.556 -0.000 0.000 0.309 117 H C 0.075 175.171 175.328 -0.386 0.000 1.206 117 H CA 1.089 56.926 56.048 -0.353 0.000 1.147 117 H CB -2.348 27.365 29.762 -0.082 0.000 1.422 117 H HN 0.810 nan 8.280 nan 0.000 0.420 118 S N -0.972 114.370 115.700 -0.597 0.000 2.607 118 S HA 0.611 5.081 4.470 -0.000 0.000 0.273 118 S C -0.153 174.180 174.600 -0.445 0.000 1.148 118 S CA -1.240 56.745 58.200 -0.359 0.000 0.833 118 S CB 3.514 66.600 63.200 -0.189 0.000 1.130 118 S HN 0.416 nan 8.310 nan 0.000 0.470 119 R N 1.092 121.518 120.500 -0.122 0.000 2.340 119 R HA 0.358 4.698 4.340 -0.000 0.000 0.300 119 R C -0.167 176.073 176.300 -0.099 0.000 1.069 119 R CA -0.332 55.742 56.100 -0.043 0.000 0.984 119 R CB 0.478 30.806 30.300 0.046 0.000 1.003 119 R HN 0.674 nan 8.270 nan 0.000 0.459 120 K N 2.273 122.609 120.400 -0.107 0.000 2.117 120 K HA 0.039 4.359 4.320 -0.000 0.000 0.240 120 K C 0.713 177.277 176.600 -0.059 0.000 1.031 120 K CA -0.432 55.799 56.287 -0.093 0.000 0.909 120 K CB 0.696 33.140 32.500 -0.093 0.000 1.097 120 K HN 0.630 nan 8.250 nan 0.000 0.492 121 E N 1.004 121.174 120.200 -0.049 0.000 2.122 121 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 121 E C -0.017 176.565 176.600 -0.031 0.000 0.977 121 E CA 0.409 56.788 56.400 -0.035 0.000 0.820 121 E CB 0.297 29.979 29.700 -0.030 0.000 0.770 121 E HN 0.471 nan 8.360 nan 0.000 0.462 122 E N 1.785 121.966 120.200 -0.033 0.000 2.404 122 E HA 0.034 4.384 4.350 -0.000 0.000 0.261 122 E C 0.084 176.666 176.600 -0.030 0.000 1.074 122 E CA 0.340 56.725 56.400 -0.026 0.000 0.917 122 E CB 0.795 30.481 29.700 -0.024 0.000 0.965 122 E HN -0.042 nan 8.360 nan 0.000 0.433 123 T N -2.305 112.234 114.554 -0.024 0.000 2.883 123 T HA 0.516 4.866 4.350 -0.000 0.000 0.296 123 T C -0.547 174.141 174.700 -0.019 0.000 1.117 123 T CA -0.980 61.101 62.100 -0.031 0.000 1.006 123 T CB 1.463 70.311 68.868 -0.033 0.000 1.191 123 T HN 0.260 nan 8.240 nan 0.000 0.508 124 V N 1.988 121.888 119.914 -0.023 0.000 2.384 124 V HA 0.475 4.595 4.120 -0.000 0.000 0.287 124 V C 0.349 176.431 176.094 -0.021 0.000 1.020 124 V CA -0.578 61.719 62.300 -0.004 0.000 0.850 124 V CB 1.490 33.318 31.823 0.009 0.000 0.987 124 V HN 1.135 nan 8.190 nan 0.000 0.436 125 T N 4.867 119.402 114.554 -0.032 0.000 2.817 125 T HA 0.452 4.801 4.350 -0.000 0.000 0.293 125 T C -0.164 174.444 174.700 -0.155 0.000 0.964 125 T CA -0.162 61.852 62.100 -0.143 0.000 1.085 125 T CB 1.269 69.999 68.868 -0.230 0.000 0.921 125 T HN 0.364 nan 8.240 nan 0.000 0.502 126 V N 4.893 124.692 119.914 -0.192 0.000 2.350 126 V HA 0.351 4.471 4.120 -0.000 0.000 0.285 126 V C -0.733 175.258 176.094 -0.171 0.000 1.014 126 V CA -0.971 61.283 62.300 -0.078 0.000 0.831 126 V CB 0.227 32.065 31.823 0.025 0.000 1.000 126 V HN 0.775 nan 8.190 nan 0.000 0.433 127 Y N 4.774 125.104 120.300 0.051 0.000 2.298 127 Y HA 0.385 4.935 4.550 0.000 0.000 0.329 127 Y C -1.722 174.208 175.900 0.049 0.000 1.293 127 Y CA -2.344 55.783 58.100 0.044 0.000 1.388 127 Y CB 0.201 38.683 38.460 0.036 0.000 1.309 127 Y HN 0.451 nan 8.280 nan 0.000 0.544 128 P HA 0.081 nan 4.420 nan 0.000 0.260 128 P C -1.118 176.258 177.300 0.127 0.000 1.172 128 P CA 0.471 63.648 63.100 0.128 0.000 0.760 128 P CB 0.346 32.112 31.700 0.111 0.000 0.773 129 A N 2.968 125.855 122.820 0.111 0.000 2.387 129 A HA 0.465 4.785 4.320 -0.000 0.000 0.303 129 A C 0.588 178.232 177.584 0.101 0.000 1.145 129 A CA -0.470 51.632 52.037 0.108 0.000 0.801 129 A CB 0.991 20.062 19.000 0.118 0.000 1.342 129 A HN 0.411 nan 8.150 nan 0.000 0.440 130 D N -0.739 119.718 120.400 0.095 0.000 2.277 130 D HA 0.175 4.815 4.640 -0.000 0.000 0.209 130 D C -0.074 176.310 176.300 0.140 0.000 0.970 130 D CA 1.348 55.405 54.000 0.095 0.000 0.874 130 D CB 0.626 41.462 40.800 0.061 0.000 0.982 130 D HN 0.180 nan 8.370 nan 0.000 0.504 131 V N 1.176 121.177 119.914 0.146 0.000 2.686 131 V HA 0.355 4.475 4.120 -0.000 0.000 0.306 131 V C -0.474 175.730 176.094 0.183 0.000 1.065 131 V CA -0.787 61.636 62.300 0.205 0.000 0.894 131 V CB 2.999 34.931 31.823 0.182 0.000 1.004 131 V HN -0.274 nan 8.190 nan 0.000 0.424 132 V N 5.713 125.750 119.914 0.206 0.000 2.531 132 V HA 0.523 4.643 4.120 -0.000 0.000 0.301 132 V C -0.530 175.678 176.094 0.191 0.000 1.034 132 V CA -0.530 61.882 62.300 0.187 0.000 0.865 132 V CB 1.950 33.886 31.823 0.188 0.000 0.995 132 V HN 0.661 nan 8.190 nan 0.000 0.424 133 L N 5.143 126.465 121.223 0.165 0.000 2.272 133 L HA 0.543 4.883 4.340 -0.000 0.000 0.289 133 L C -0.922 176.046 176.870 0.163 0.000 1.032 133 L CA -0.242 54.673 54.840 0.125 0.000 0.810 133 L CB 1.261 43.369 42.059 0.081 0.000 1.205 133 L HN 0.608 nan 8.230 nan 0.000 0.422 134 F N 3.941 123.880 119.950 -0.018 0.000 2.427 134 F HA 0.459 4.987 4.527 0.000 0.000 0.348 134 F C -0.161 175.592 175.800 -0.078 0.000 1.125 134 F CA -0.561 57.449 58.000 0.016 0.000 0.989 134 F CB 1.148 40.233 39.000 0.140 0.000 1.165 134 F HN 0.493 nan 8.300 nan 0.000 0.442 135 E N 4.284 124.145 120.200 -0.565 0.000 2.238 135 E HA 0.886 5.236 4.350 -0.000 0.000 0.267 135 E C -0.736 175.527 176.600 -0.563 0.000 0.887 135 E CA -1.003 55.130 56.400 -0.444 0.000 0.769 135 E CB 1.912 31.467 29.700 -0.241 0.000 1.187 135 E HN 0.861 nan 8.360 nan 0.000 0.416 136 G N 1.264 109.814 108.800 -0.417 0.000 2.519 136 G HA2 0.290 4.250 3.960 -0.000 0.000 0.292 136 G HA3 0.290 4.250 3.960 -0.000 0.000 0.292 136 G C 0.290 175.040 174.900 -0.250 0.000 1.507 136 G CA -0.462 44.443 45.100 -0.326 0.000 0.806 136 G HN 0.833 nan 8.290 nan 0.000 0.523 137 I N -1.604 118.886 120.570 -0.132 0.000 2.700 137 I HA 0.171 4.341 4.170 -0.000 0.000 0.261 137 I C 0.857 176.939 176.117 -0.058 0.000 1.219 137 I CA 1.179 62.456 61.300 -0.038 0.000 1.463 137 I CB -0.149 37.926 38.000 0.126 0.000 1.092 137 I HN 0.201 nan 8.210 nan 0.000 0.452 138 L N 0.780 121.896 121.223 -0.180 0.000 3.366 138 L HA 0.460 4.800 4.340 -0.000 0.000 0.304 138 L C 2.052 178.896 176.870 -0.042 0.000 1.292 138 L CA -0.069 54.702 54.840 -0.115 0.000 1.012 138 L CB 0.587 42.498 42.059 -0.247 0.000 1.414 138 L HN 0.132 nan 8.230 nan 0.000 0.603 139 A N 0.102 122.861 122.820 -0.103 0.000 2.024 139 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 139 A C 1.613 179.453 177.584 0.428 0.000 1.164 139 A CA 1.513 53.642 52.037 0.153 0.000 0.643 139 A CB -0.460 18.516 19.000 -0.040 0.000 0.806 139 A HN 0.515 nan 8.150 nan 0.000 0.451 140 F N -3.298 116.831 119.950 0.299 0.000 2.639 140 F HA 0.168 4.695 4.527 -0.000 0.000 0.302 140 F C 1.555 177.465 175.800 0.183 0.000 1.097 140 F CA -0.500 57.657 58.000 0.262 0.000 1.294 140 F CB 0.134 39.336 39.000 0.337 0.000 1.027 140 F HN 0.298 nan 8.300 nan 0.000 0.550 141 Y N 1.417 121.839 120.300 0.202 0.000 2.200 141 Y HA -0.072 4.478 4.550 -0.000 0.000 0.290 141 Y C 1.604 177.525 175.900 0.036 0.000 1.137 141 Y CA 0.754 58.925 58.100 0.118 0.000 1.163 141 Y CB -0.269 38.212 38.460 0.035 0.000 0.988 141 Y HN -0.045 nan 8.280 nan 0.000 0.518 142 S N 0.435 116.102 115.700 -0.055 0.000 2.475 142 S HA 0.096 4.566 4.470 -0.000 0.000 0.281 142 S C 0.949 175.415 174.600 -0.223 0.000 1.198 142 S CA -0.457 57.635 58.200 -0.181 0.000 1.063 142 S CB 1.248 64.389 63.200 -0.099 0.000 0.972 142 S HN 0.584 nan 8.310 nan 0.000 0.486 143 Q N 3.287 122.928 119.800 -0.266 0.000 2.096 143 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 143 Q C 1.626 177.474 176.000 -0.254 0.000 0.982 143 Q CA 1.999 57.634 55.803 -0.279 0.000 0.850 143 Q CB -0.064 28.532 28.738 -0.237 0.000 0.901 143 Q HN 0.905 nan 8.270 nan 0.000 0.422 144 E N -0.751 119.315 120.200 -0.223 0.000 2.077 144 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 144 E C 2.053 178.466 176.600 -0.312 0.000 0.989 144 E CA 1.454 57.717 56.400 -0.229 0.000 0.800 144 E CB 0.088 29.674 29.700 -0.189 0.000 0.746 144 E HN 0.236 nan 8.360 nan 0.000 0.452 145 V N 1.215 120.927 119.914 -0.336 0.000 2.307 145 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 145 V C 2.312 177.973 176.094 -0.721 0.000 1.045 145 V CA 1.576 63.571 62.300 -0.509 0.000 1.024 145 V CB -0.465 31.125 31.823 -0.388 0.000 0.651 145 V HN 0.205 nan 8.190 nan 0.000 0.449 146 R N 0.145 120.397 120.500 -0.414 0.000 2.096 146 R HA -0.204 4.136 4.340 -0.000 0.000 0.240 146 R C 1.986 178.062 176.300 -0.375 0.000 1.139 146 R CA 1.939 57.856 56.100 -0.306 0.000 0.952 146 R CB -0.596 29.542 30.300 -0.270 0.000 0.854 146 R HN 0.526 nan 8.270 nan 0.000 0.436 147 D N 0.574 120.768 120.400 -0.343 0.000 2.309 147 D HA -0.103 4.537 4.640 -0.000 0.000 0.212 147 D C 1.763 177.888 176.300 -0.292 0.000 0.968 147 D CA 0.779 54.620 54.000 -0.266 0.000 0.882 147 D CB -0.035 40.635 40.800 -0.217 0.000 0.918 147 D HN 0.258 nan 8.370 nan 0.000 0.503 148 L N -0.605 120.341 121.223 -0.462 0.000 2.313 148 L HA 0.040 4.380 4.340 -0.000 0.000 0.214 148 L C 0.648 177.326 176.870 -0.320 0.000 1.119 148 L CA 0.175 54.759 54.840 -0.427 0.000 0.809 148 L CB -0.151 41.579 42.059 -0.548 0.000 0.933 148 L HN -0.087 nan 8.230 nan 0.000 0.449 149 F N -0.242 119.612 119.950 -0.160 0.000 2.427 149 F HA 0.082 4.609 4.527 0.001 0.000 0.352 149 F C 1.307 176.964 175.800 -0.238 0.000 1.100 149 F CA -0.579 57.314 58.000 -0.178 0.000 1.191 149 F CB 0.947 39.883 39.000 -0.107 0.000 1.128 149 F HN -0.135 nan 8.300 nan 0.000 0.533 150 Q N 2.315 122.004 119.800 -0.186 0.000 2.408 150 Q HA 0.191 4.531 4.340 -0.000 0.000 0.205 150 Q C -0.151 175.728 176.000 -0.203 0.000 0.919 150 Q CA 0.430 56.038 55.803 -0.324 0.000 0.932 150 Q CB 0.726 29.001 28.738 -0.772 0.000 1.058 150 Q HN 0.632 nan 8.270 nan 0.000 0.517 151 M N 0.295 119.806 119.600 -0.147 0.000 2.371 151 M HA 0.371 4.851 4.480 -0.000 0.000 0.287 151 M C -2.006 174.268 176.300 -0.043 0.000 1.149 151 M CA -0.423 54.863 55.300 -0.024 0.000 0.929 151 M CB 1.752 34.416 32.600 0.106 0.000 1.683 151 M HN -0.279 nan 8.290 nan 0.000 0.470 152 K N 5.722 126.089 120.400 -0.055 0.000 2.502 152 K HA 0.639 4.959 4.320 -0.000 0.000 0.254 152 K C -1.646 175.003 176.600 0.082 0.000 0.947 152 K CA -0.568 55.655 56.287 -0.106 0.000 0.834 152 K CB 2.082 34.285 32.500 -0.496 0.000 1.112 152 K HN 0.646 nan 8.250 nan 0.000 0.427 153 L N 3.078 124.457 121.223 0.260 0.000 2.334 153 L HA 0.584 4.923 4.340 -0.000 0.000 0.276 153 L C -0.777 176.345 176.870 0.419 0.000 1.014 153 L CA -1.044 53.951 54.840 0.259 0.000 0.815 153 L CB 1.048 43.192 42.059 0.142 0.000 1.268 153 L HN 0.506 nan 8.230 nan 0.000 0.428 154 F N 2.412 122.489 119.950 0.211 0.000 2.477 154 F HA 0.507 5.034 4.527 -0.000 0.000 0.335 154 F C -0.438 175.428 175.800 0.110 0.000 1.130 154 F CA -0.713 57.405 58.000 0.198 0.000 0.948 154 F CB 1.581 40.727 39.000 0.242 0.000 1.154 154 F HN 0.032 nan 8.300 nan 0.000 0.439 155 V N 5.046 124.821 119.914 -0.231 0.000 2.372 155 V HA 0.134 4.254 4.120 -0.000 0.000 0.261 155 V C -0.489 175.544 176.094 -0.101 0.000 1.055 155 V CA -0.351 61.882 62.300 -0.113 0.000 0.930 155 V CB 0.743 32.473 31.823 -0.154 0.000 1.031 155 V HN 0.587 nan 8.190 nan 0.000 0.479 156 D N 3.978 124.477 120.400 0.165 0.000 2.359 156 D HA 0.440 5.080 4.640 -0.000 0.000 0.230 156 D C -0.290 176.092 176.300 0.137 0.000 1.118 156 D CA 0.088 54.255 54.000 0.278 0.000 0.844 156 D CB 1.196 42.214 40.800 0.362 0.000 1.059 156 D HN 0.540 nan 8.370 nan 0.000 0.493 157 T N 3.141 117.754 114.554 0.099 0.000 2.916 157 T HA 0.239 4.589 4.350 -0.000 0.000 0.298 157 T C -0.790 173.933 174.700 0.039 0.000 1.031 157 T CA -0.881 61.243 62.100 0.042 0.000 0.993 157 T CB 1.322 70.184 68.868 -0.010 0.000 1.045 157 T HN 0.196 nan 8.240 nan 0.000 0.454 158 D N 1.533 121.953 120.400 0.033 0.000 2.449 158 D HA 0.217 4.857 4.640 -0.000 0.000 0.236 158 D C 1.314 177.605 176.300 -0.015 0.000 1.149 158 D CA 0.006 54.024 54.000 0.030 0.000 0.878 158 D CB 0.754 41.569 40.800 0.025 0.000 1.198 158 D HN 0.606 nan 8.370 nan 0.000 0.446 159 A N 2.948 125.762 122.820 -0.010 0.000 1.908 159 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 159 A C 1.666 179.221 177.584 -0.049 0.000 1.181 159 A CA 1.953 53.964 52.037 -0.044 0.000 0.627 159 A CB -0.389 18.629 19.000 0.030 0.000 0.818 159 A HN 0.696 nan 8.150 nan 0.000 0.445 160 D N -0.822 119.561 120.400 -0.029 0.000 2.117 160 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 160 D C 1.648 177.898 176.300 -0.084 0.000 0.982 160 D CA 1.909 55.872 54.000 -0.061 0.000 0.828 160 D CB -1.412 39.371 40.800 -0.030 0.000 0.967 160 D HN 0.306 nan 8.370 nan 0.000 0.464 161 T N 0.474 114.993 114.554 -0.059 0.000 2.746 161 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 161 T C 2.031 176.680 174.700 -0.085 0.000 1.039 161 T CA 1.362 63.426 62.100 -0.060 0.000 1.142 161 T CB -0.133 68.713 68.868 -0.037 0.000 0.866 161 T HN 0.219 nan 8.240 nan 0.000 0.444 162 R N 0.227 120.669 120.500 -0.097 0.000 2.092 162 R HA 0.014 4.354 4.340 -0.000 0.000 0.231 162 R C 2.373 178.578 176.300 -0.159 0.000 1.119 162 R CA 0.835 56.866 56.100 -0.115 0.000 0.970 162 R CB -0.528 29.698 30.300 -0.124 0.000 0.864 162 R HN 0.237 nan 8.270 nan 0.000 0.440 163 L N 0.571 121.650 121.223 -0.239 0.000 2.046 163 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 163 L C 2.317 179.038 176.870 -0.248 0.000 1.077 163 L CA 1.864 56.465 54.840 -0.400 0.000 0.747 163 L CB -0.797 40.901 42.059 -0.602 0.000 0.896 163 L HN 0.012 nan 8.230 nan 0.000 0.432 164 S N -0.654 114.943 115.700 -0.173 0.000 2.359 164 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 164 S C 2.186 176.726 174.600 -0.100 0.000 1.035 164 S CA 1.480 59.609 58.200 -0.119 0.000 1.018 164 S CB -0.222 62.925 63.200 -0.087 0.000 0.876 164 S HN 0.554 nan 8.310 nan 0.000 0.448 165 R N 0.294 120.737 120.500 -0.096 0.000 2.081 165 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 165 R C 2.700 178.950 176.300 -0.084 0.000 1.131 165 R CA 1.592 57.644 56.100 -0.080 0.000 0.960 165 R CB -0.347 29.909 30.300 -0.075 0.000 0.856 165 R HN 0.421 nan 8.270 nan 0.000 0.436 166 R N 0.812 121.252 120.500 -0.100 0.000 2.081 166 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 166 R C 1.992 178.247 176.300 -0.076 0.000 1.131 166 R CA 1.277 57.325 56.100 -0.087 0.000 0.960 166 R CB -0.246 30.007 30.300 -0.079 0.000 0.856 166 R HN 0.017 nan 8.270 nan 0.000 0.436 167 V N 1.271 121.131 119.914 -0.089 0.000 2.261 167 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 167 V C 2.362 178.425 176.094 -0.052 0.000 1.047 167 V CA 1.950 64.211 62.300 -0.066 0.000 1.015 167 V CB -0.422 31.355 31.823 -0.077 0.000 0.642 167 V HN 0.349 nan 8.190 nan 0.000 0.446 168 L N -0.434 120.756 121.223 -0.056 0.000 2.046 168 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 168 L C 2.733 179.574 176.870 -0.047 0.000 1.077 168 L CA 1.943 56.755 54.840 -0.046 0.000 0.747 168 L CB -0.653 41.378 42.059 -0.046 0.000 0.896 168 L HN 0.284 nan 8.230 nan 0.000 0.432 169 R N 0.338 120.803 120.500 -0.058 0.000 2.066 169 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 169 R C 1.787 178.047 176.300 -0.067 0.000 1.131 169 R CA 1.978 58.038 56.100 -0.066 0.000 0.955 169 R CB -0.139 30.110 30.300 -0.085 0.000 0.851 169 R HN 0.270 nan 8.270 nan 0.000 0.432 170 D N 0.355 120.717 120.400 -0.063 0.000 2.178 170 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 170 D C 1.847 178.129 176.300 -0.031 0.000 0.974 170 D CA 1.036 55.004 54.000 -0.052 0.000 0.841 170 D CB 0.001 40.783 40.800 -0.030 0.000 0.953 170 D HN 0.338 nan 8.370 nan 0.000 0.478 171 I N 0.435 120.990 120.570 -0.026 0.000 2.286 171 I HA -0.186 3.983 4.170 -0.000 0.000 0.245 171 I C 2.155 178.260 176.117 -0.021 0.000 1.104 171 I CA 1.079 62.369 61.300 -0.017 0.000 1.397 171 I CB -0.084 37.906 38.000 -0.016 0.000 1.072 171 I HN -0.000 nan 8.210 nan 0.000 0.417 172 S N -0.674 115.010 115.700 -0.028 0.000 2.528 172 S HA 0.070 4.540 4.470 -0.000 0.000 0.219 172 S C 1.409 175.992 174.600 -0.029 0.000 0.985 172 S CA 0.287 58.472 58.200 -0.026 0.000 0.914 172 S CB 0.005 63.189 63.200 -0.026 0.000 0.776 172 S HN 0.483 nan 8.310 nan 0.000 0.526 173 E N 0.242 120.420 120.200 -0.036 0.000 2.500 173 E HA 0.251 4.601 4.350 -0.000 0.000 0.217 173 E C 1.175 177.753 176.600 -0.037 0.000 0.848 173 E CA -0.128 56.250 56.400 -0.037 0.000 1.217 173 E CB 0.523 30.195 29.700 -0.047 0.000 1.217 173 E HN 0.355 nan 8.360 nan 0.000 0.573 174 R N 0.197 120.670 120.500 -0.044 0.000 2.543 174 R HA 0.208 4.548 4.340 -0.000 0.000 0.323 174 R C 0.633 176.911 176.300 -0.037 0.000 1.002 174 R CA 0.409 56.483 56.100 -0.044 0.000 1.106 174 R CB 1.230 31.492 30.300 -0.063 0.000 1.280 174 R HN 0.146 nan 8.270 nan 0.000 0.549 175 G N 2.410 111.195 108.800 -0.026 0.000 2.258 175 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.274 175 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.274 175 G C -0.036 174.867 174.900 0.005 0.000 1.021 175 G CA 0.273 45.364 45.100 -0.014 0.000 0.798 175 G HN 0.111 nan 8.290 nan 0.000 0.507 176 R N 0.141 120.647 120.500 0.010 0.000 2.500 176 R HA 0.458 4.798 4.340 -0.000 0.000 0.275 176 R C -0.374 175.944 176.300 0.031 0.000 1.051 176 R CA -0.759 55.363 56.100 0.037 0.000 1.088 176 R CB 0.487 30.816 30.300 0.048 0.000 1.063 176 R HN 0.174 nan 8.270 nan 0.000 0.511 177 D N 1.236 121.662 120.400 0.043 0.000 2.255 177 D HA 0.045 4.684 4.640 -0.000 0.000 0.249 177 D C 1.328 177.648 176.300 0.035 0.000 1.078 177 D CA -0.503 53.517 54.000 0.034 0.000 0.896 177 D CB 1.107 41.930 40.800 0.039 0.000 1.194 177 D HN 0.220 nan 8.370 nan 0.000 0.429 178 L N 2.680 123.916 121.223 0.022 0.000 1.997 178 L HA -0.242 4.098 4.340 -0.000 0.000 0.216 178 L C 1.590 178.477 176.870 0.028 0.000 1.074 178 L CA 1.977 56.827 54.840 0.017 0.000 0.763 178 L CB -0.388 41.675 42.059 0.006 0.000 0.890 178 L HN 0.490 nan 8.230 nan 0.000 0.434 179 E N -1.136 119.082 120.200 0.030 0.000 2.153 179 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 179 E C 2.089 178.722 176.600 0.055 0.000 0.988 179 E CA 1.126 57.547 56.400 0.036 0.000 0.811 179 E CB -0.191 29.527 29.700 0.029 0.000 0.746 179 E HN 0.689 nan 8.360 nan 0.000 0.466 180 Q N 0.930 120.769 119.800 0.065 0.000 2.083 180 Q HA -0.158 4.182 4.340 -0.000 0.000 0.198 180 Q C 2.217 178.286 176.000 0.116 0.000 0.969 180 Q CA 0.969 56.827 55.803 0.092 0.000 0.838 180 Q CB 0.022 28.818 28.738 0.096 0.000 0.900 180 Q HN 0.301 nan 8.270 nan 0.000 0.436 181 I N 0.873 121.502 120.570 0.099 0.000 2.179 181 I HA -0.332 3.838 4.170 -0.000 0.000 0.242 181 I C 2.326 178.524 176.117 0.137 0.000 1.088 181 I CA 1.057 62.425 61.300 0.113 0.000 1.357 181 I CB -0.259 37.779 38.000 0.062 0.000 1.051 181 I HN 0.247 nan 8.210 nan 0.000 0.409 182 L N -0.384 120.896 121.223 0.094 0.000 2.083 182 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 182 L C 2.732 179.684 176.870 0.135 0.000 1.083 182 L CA 1.295 56.198 54.840 0.104 0.000 0.752 182 L CB -0.609 41.480 42.059 0.050 0.000 0.899 182 L HN 0.259 nan 8.230 nan 0.000 0.433 183 S N -0.531 115.229 115.700 0.100 0.000 2.355 183 S HA -0.271 4.199 4.470 -0.000 0.000 0.222 183 S C 2.013 176.656 174.600 0.072 0.000 1.031 183 S CA 1.565 59.805 58.200 0.066 0.000 0.993 183 S CB -0.115 63.119 63.200 0.057 0.000 0.859 183 S HN 0.435 nan 8.310 nan 0.000 0.453 184 Q N -1.170 118.727 119.800 0.162 0.000 2.124 184 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 184 Q C 1.946 178.089 176.000 0.238 0.000 0.977 184 Q CA 1.820 57.782 55.803 0.265 0.000 0.850 184 Q CB -0.324 28.614 28.738 0.333 0.000 0.901 184 Q HN 0.791 nan 8.270 nan 0.000 0.429 185 Y N 0.478 120.846 120.300 0.113 0.000 2.133 185 Y HA -0.238 4.312 4.550 0.000 0.000 0.287 185 Y C 1.926 177.860 175.900 0.056 0.000 1.134 185 Y CA 1.502 59.658 58.100 0.094 0.000 1.133 185 Y CB -0.087 38.406 38.460 0.055 0.000 0.987 185 Y HN 0.136 nan 8.280 nan 0.000 0.502 186 I N -0.346 120.281 120.570 0.095 0.000 2.252 186 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 186 I C 2.158 178.187 176.117 -0.147 0.000 1.102 186 I CA 1.839 63.132 61.300 -0.013 0.000 1.385 186 I CB -1.658 36.371 38.000 0.049 0.000 1.064 186 I HN 0.277 nan 8.210 nan 0.000 0.414 187 T N 0.358 114.774 114.554 -0.231 0.000 2.812 187 T HA -0.036 4.314 4.350 -0.000 0.000 0.264 187 T C 1.634 175.980 174.700 -0.589 0.000 1.042 187 T CA 1.458 63.252 62.100 -0.510 0.000 1.140 187 T CB -0.126 68.242 68.868 -0.834 0.000 0.870 187 T HN 0.195 nan 8.240 nan 0.000 0.445 188 F N -0.432 119.505 119.950 -0.022 0.000 2.549 188 F HA 0.232 4.760 4.527 0.000 0.000 0.275 188 F C 2.285 178.077 175.800 -0.012 0.000 0.990 188 F CA -0.253 57.744 58.000 -0.005 0.000 1.274 188 F CB -0.250 38.758 39.000 0.015 0.000 1.064 188 F HN -0.186 nan 8.300 nan 0.000 0.715 189 V N 1.347 121.337 119.914 0.127 0.000 2.255 189 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 189 V C 2.364 178.375 176.094 -0.138 0.000 1.051 189 V CA 2.363 64.667 62.300 0.007 0.000 1.018 189 V CB -0.698 31.097 31.823 -0.046 0.000 0.641 189 V HN 0.270 nan 8.190 nan 0.000 0.445 190 K N 0.525 120.629 120.400 -0.492 0.000 2.002 190 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 190 K C -0.076 176.517 176.600 -0.013 0.000 1.048 190 K CA 1.891 57.978 56.287 -0.333 0.000 0.930 190 K CB -1.170 31.058 32.500 -0.453 0.000 0.714 190 K HN 0.394 nan 8.250 nan 0.000 0.438 191 P HA -0.122 nan 4.420 nan 0.000 0.215 191 P C 0.958 178.275 177.300 0.029 0.000 1.157 191 P CA 1.943 65.046 63.100 0.005 0.000 0.868 191 P CB -0.078 31.625 31.700 0.005 0.000 0.788 192 A N -1.191 121.714 122.820 0.143 0.000 1.933 192 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 192 A C 2.134 179.850 177.584 0.220 0.000 1.175 192 A CA 1.286 53.481 52.037 0.264 0.000 0.628 192 A CB -1.858 17.381 19.000 0.398 0.000 0.814 192 A HN 0.189 nan 8.150 nan 0.000 0.444 193 F N 0.941 120.941 119.950 0.084 0.000 2.102 193 F HA -0.178 4.348 4.527 -0.000 0.000 0.298 193 F C 2.169 178.001 175.800 0.053 0.000 1.105 193 F CA 2.256 60.311 58.000 0.092 0.000 1.239 193 F CB -0.159 38.888 39.000 0.078 0.000 0.991 193 F HN 0.335 nan 8.300 nan 0.000 0.474 194 E N -0.219 119.948 120.200 -0.055 0.000 2.150 194 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 194 E C 2.061 178.504 176.600 -0.263 0.000 0.985 194 E CA 1.316 57.603 56.400 -0.189 0.000 0.814 194 E CB -0.219 29.468 29.700 -0.021 0.000 0.752 194 E HN 0.618 nan 8.360 nan 0.000 0.466 195 E N -0.323 119.678 120.200 -0.330 0.000 2.086 195 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 195 E C 1.324 177.556 176.600 -0.614 0.000 0.975 195 E CA 0.690 56.747 56.400 -0.571 0.000 0.813 195 E CB 0.171 29.313 29.700 -0.930 0.000 0.768 195 E HN 0.214 nan 8.360 nan 0.000 0.457 196 F N -1.105 118.796 119.950 -0.082 0.000 2.602 196 F HA 0.114 4.641 4.527 0.000 0.000 0.284 196 F C 2.328 178.127 175.800 -0.002 0.000 1.111 196 F CA -0.266 57.693 58.000 -0.068 0.000 1.405 196 F CB -0.053 38.752 39.000 -0.324 0.000 1.121 196 F HN 0.201 nan 8.300 nan 0.000 0.603 197 C N 0.568 119.892 119.300 0.039 0.000 2.564 197 C HA 0.112 4.572 4.460 -0.000 0.000 0.281 197 C C 2.658 177.582 174.990 -0.109 0.000 1.314 197 C CA 0.336 59.362 59.018 0.013 0.000 1.706 197 C CB -1.027 26.723 27.740 0.017 0.000 2.109 197 C HN 0.466 nan 8.230 nan 0.000 0.502 198 L N 1.265 122.198 121.223 -0.482 0.000 2.021 198 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 198 L C -0.605 176.144 176.870 -0.201 0.000 1.074 198 L CA 2.046 56.652 54.840 -0.389 0.000 0.760 198 L CB -1.718 40.074 42.059 -0.445 0.000 0.889 198 L HN 0.284 nan 8.230 nan 0.000 0.433 199 P HA -0.118 nan 4.420 nan 0.000 0.231 199 P C 1.235 178.488 177.300 -0.079 0.000 1.158 199 P CA 1.272 64.314 63.100 -0.096 0.000 0.763 199 P CB -0.143 31.539 31.700 -0.031 0.000 0.805 200 T N -4.575 110.016 114.554 0.062 0.000 3.060 200 T HA 0.094 4.444 4.350 -0.000 0.000 0.249 200 T C 1.684 176.476 174.700 0.154 0.000 1.079 200 T CA 0.030 62.291 62.100 0.269 0.000 1.013 200 T CB -0.366 68.846 68.868 0.573 0.000 0.975 200 T HN 0.016 nan 8.240 nan 0.000 0.518 201 K N 2.288 122.601 120.400 -0.145 0.000 2.152 201 K HA -0.153 4.166 4.320 -0.000 0.000 0.206 201 K C 2.274 178.693 176.600 -0.302 0.000 1.048 201 K CA 1.547 57.548 56.287 -0.477 0.000 0.933 201 K CB -0.194 31.793 32.500 -0.854 0.000 0.721 201 K HN 0.622 nan 8.250 nan 0.000 0.447 202 K N -0.689 119.499 120.400 -0.354 0.000 2.360 202 K HA -0.181 4.139 4.320 -0.000 0.000 0.201 202 K C 1.093 177.502 176.600 -0.318 0.000 1.046 202 K CA 1.465 57.535 56.287 -0.362 0.000 0.945 202 K CB -0.287 31.944 32.500 -0.448 0.000 0.750 202 K HN 0.307 nan 8.250 nan 0.000 0.464 203 Y N 1.407 121.668 120.300 -0.065 0.000 2.523 203 Y HA 0.217 4.767 4.550 0.000 0.000 0.279 203 Y C 1.258 177.031 175.900 -0.213 0.000 1.139 203 Y CA -0.478 57.545 58.100 -0.129 0.000 1.296 203 Y CB 0.204 38.577 38.460 -0.145 0.000 1.045 203 Y HN 0.109 nan 8.280 nan 0.000 0.538 204 A N 0.669 123.480 122.820 -0.014 0.000 2.425 204 A HA 0.045 4.365 4.320 -0.000 0.000 0.249 204 A C 0.653 178.233 177.584 -0.006 0.000 1.084 204 A CA -0.213 51.823 52.037 -0.003 0.000 0.781 204 A CB 0.258 19.392 19.000 0.224 0.000 1.019 204 A HN 0.317 nan 8.150 nan 0.000 0.490 205 D N 0.350 120.747 120.400 -0.006 0.000 2.216 205 D HA 0.092 4.731 4.640 -0.000 0.000 0.208 205 D C 0.025 176.339 176.300 0.024 0.000 0.960 205 D CA 1.335 55.336 54.000 0.001 0.000 0.861 205 D CB 0.271 41.068 40.800 -0.005 0.000 0.985 205 D HN 0.244 nan 8.370 nan 0.000 0.493 206 V N 1.572 121.521 119.914 0.057 0.000 2.686 206 V HA 0.356 4.476 4.120 -0.000 0.000 0.306 206 V C -0.291 175.878 176.094 0.125 0.000 1.065 206 V CA -0.746 61.595 62.300 0.068 0.000 0.894 206 V CB 2.737 34.589 31.823 0.048 0.000 1.004 206 V HN -0.105 nan 8.190 nan 0.000 0.424 207 I N 5.107 125.746 120.570 0.115 0.000 2.377 207 I HA 0.499 4.669 4.170 -0.000 0.000 0.293 207 I C -0.600 175.596 176.117 0.131 0.000 0.987 207 I CA -0.367 61.035 61.300 0.170 0.000 1.185 207 I CB 1.632 39.717 38.000 0.142 0.000 1.341 207 I HN 0.426 nan 8.210 nan 0.000 0.455 208 I N 8.540 129.197 120.570 0.145 0.000 2.354 208 I HA 0.353 4.523 4.170 -0.000 0.000 0.286 208 I C -2.254 173.915 176.117 0.086 0.000 1.007 208 I CA -1.750 59.605 61.300 0.092 0.000 1.167 208 I CB 1.448 39.489 38.000 0.068 0.000 1.320 208 I HN 0.296 nan 8.210 nan 0.000 0.458 209 P HA 0.357 nan 4.420 nan 0.000 0.283 209 P C -0.367 176.956 177.300 0.037 0.000 1.278 209 P CA -0.368 62.769 63.100 0.061 0.000 0.834 209 P CB 1.140 32.874 31.700 0.057 0.000 1.150 210 R N -0.680 119.837 120.500 0.028 0.000 3.953 210 R HA -0.213 4.127 4.340 -0.000 0.000 0.340 210 R C 1.244 177.548 176.300 0.006 0.000 1.195 210 R CA 0.583 56.692 56.100 0.014 0.000 0.929 210 R CB -2.590 27.719 30.300 0.014 0.000 1.402 210 R HN 0.961 nan 8.270 nan 0.000 0.540 211 G N 0.054 108.857 108.800 0.004 0.000 2.684 211 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.332 211 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.332 211 G C 0.930 175.827 174.900 -0.005 0.000 1.306 211 G CA 1.596 46.691 45.100 -0.008 0.000 1.002 211 G HN 0.805 nan 8.290 nan 0.000 0.545 212 A N -0.881 121.933 122.820 -0.011 0.000 2.216 212 A HA 0.177 4.496 4.320 -0.000 0.000 0.214 212 A C 1.794 179.377 177.584 -0.002 0.000 1.160 212 A CA 2.159 54.192 52.037 -0.006 0.000 0.725 212 A CB -0.228 18.765 19.000 -0.011 0.000 0.784 212 A HN 0.526 nan 8.150 nan 0.000 0.472 213 D N -0.292 120.108 120.400 -0.001 0.000 2.340 213 D HA -0.017 4.623 4.640 -0.000 0.000 0.220 213 D C 0.224 176.527 176.300 0.006 0.000 1.039 213 D CA 0.174 54.174 54.000 0.001 0.000 0.866 213 D CB -0.130 40.670 40.800 -0.000 0.000 0.913 213 D HN 0.264 nan 8.370 nan 0.000 0.523 214 N N 1.553 120.258 118.700 0.009 0.000 2.807 214 N HA 0.068 4.808 4.740 -0.000 0.000 0.259 214 N C 1.201 176.720 175.510 0.014 0.000 1.149 214 N CA -0.058 53.000 53.050 0.014 0.000 1.042 214 N CB 0.148 38.646 38.487 0.019 0.000 1.367 214 N HN 0.120 nan 8.380 nan 0.000 0.516 215 L N 1.345 122.575 121.223 0.013 0.000 2.131 215 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 215 L C 1.987 178.866 176.870 0.016 0.000 1.092 215 L CA 0.742 55.590 54.840 0.013 0.000 0.759 215 L CB -0.189 41.877 42.059 0.011 0.000 0.903 215 L HN 0.259 nan 8.230 nan 0.000 0.435 216 V N 0.282 120.206 119.914 0.016 0.000 2.261 216 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 216 V C 2.797 178.904 176.094 0.021 0.000 1.047 216 V CA 1.936 64.247 62.300 0.018 0.000 1.015 216 V CB -0.912 30.921 31.823 0.017 0.000 0.642 216 V HN 0.478 nan 8.190 nan 0.000 0.446 217 A N -0.294 122.540 122.820 0.023 0.000 1.902 217 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 217 A C 2.197 179.798 177.584 0.028 0.000 1.181 217 A CA 1.846 53.899 52.037 0.026 0.000 0.623 217 A CB -0.548 18.469 19.000 0.029 0.000 0.818 217 A HN 0.503 nan 8.150 nan 0.000 0.443 218 I N 0.152 120.738 120.570 0.026 0.000 2.179 218 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 218 I C 1.977 178.113 176.117 0.031 0.000 1.088 218 I CA 1.174 62.490 61.300 0.028 0.000 1.357 218 I CB -0.425 37.588 38.000 0.022 0.000 1.051 218 I HN 0.323 nan 8.210 nan 0.000 0.409 219 N N 0.734 119.451 118.700 0.027 0.000 2.223 219 N HA -0.165 4.575 4.740 -0.000 0.000 0.185 219 N C 1.815 177.347 175.510 0.037 0.000 1.016 219 N CA 1.044 54.112 53.050 0.029 0.000 0.863 219 N CB -0.353 38.148 38.487 0.023 0.000 0.983 219 N HN 0.232 nan 8.380 nan 0.000 0.429 220 L N 1.295 122.540 121.223 0.037 0.000 2.017 220 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 220 L C 1.861 178.769 176.870 0.064 0.000 1.073 220 L CA 1.352 56.217 54.840 0.043 0.000 0.745 220 L CB -0.477 41.599 42.059 0.028 0.000 0.894 220 L HN 0.002 nan 8.230 nan 0.000 0.432 221 I N -1.265 119.340 120.570 0.058 0.000 2.315 221 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 221 I C 2.584 178.762 176.117 0.101 0.000 1.117 221 I CA 0.983 62.333 61.300 0.084 0.000 1.404 221 I CB -1.346 36.696 38.000 0.069 0.000 1.071 221 I HN 0.091 nan 8.210 nan 0.000 0.419 222 V N 1.240 121.195 119.914 0.068 0.000 2.287 222 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 222 V C 2.713 178.836 176.094 0.048 0.000 1.053 222 V CA 2.018 64.349 62.300 0.053 0.000 1.027 222 V CB -0.813 31.032 31.823 0.037 0.000 0.646 222 V HN 0.499 nan 8.190 nan 0.000 0.447 223 Q N 0.019 119.850 119.800 0.053 0.000 2.124 223 Q HA -0.290 4.050 4.340 -0.000 0.000 0.202 223 Q C 2.182 178.206 176.000 0.041 0.000 0.977 223 Q CA 2.482 58.309 55.803 0.040 0.000 0.850 223 Q CB -0.432 28.332 28.738 0.044 0.000 0.901 223 Q HN 0.817 nan 8.270 nan 0.000 0.429 224 H N 0.275 119.332 119.070 -0.021 0.000 2.357 224 H HA 0.018 4.574 4.556 -0.000 0.000 0.301 224 H C 2.088 177.360 175.328 -0.093 0.000 1.082 224 H CA 2.045 58.065 56.048 -0.047 0.000 1.342 224 H CB -0.145 29.603 29.762 -0.023 0.000 1.389 224 H HN 0.249 nan 8.280 nan 0.000 0.511 225 I N -0.173 120.398 120.570 0.002 0.000 2.252 225 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 225 I C 2.403 178.458 176.117 -0.103 0.000 1.102 225 I CA 1.286 62.544 61.300 -0.070 0.000 1.385 225 I CB -0.249 37.767 38.000 0.027 0.000 1.064 225 I HN 0.314 nan 8.210 nan 0.000 0.414 226 Q N 1.269 121.033 119.800 -0.060 0.000 2.096 226 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 226 Q C 1.664 177.607 176.000 -0.095 0.000 0.982 226 Q CA 2.227 57.996 55.803 -0.056 0.000 0.850 226 Q CB -0.304 28.417 28.738 -0.029 0.000 0.901 226 Q HN 0.494 nan 8.270 nan 0.000 0.422 227 D N -0.855 119.464 120.400 -0.135 0.000 2.104 227 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 227 D C 1.683 177.861 176.300 -0.203 0.000 0.994 227 D CA 1.575 55.477 54.000 -0.164 0.000 0.830 227 D CB -0.146 40.529 40.800 -0.208 0.000 0.959 227 D HN 0.405 nan 8.370 nan 0.000 0.452 228 I N 0.085 120.477 120.570 -0.297 0.000 2.286 228 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 228 I C 2.164 178.181 176.117 -0.167 0.000 1.115 228 I CA 0.657 61.775 61.300 -0.304 0.000 1.392 228 I CB -0.165 37.549 38.000 -0.476 0.000 1.065 228 I HN 0.198 nan 8.210 nan 0.000 0.418 229 L N 0.190 121.340 121.223 -0.121 0.000 2.109 229 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 229 L C 2.012 178.851 176.870 -0.052 0.000 1.086 229 L CA 0.951 55.752 54.840 -0.064 0.000 0.760 229 L CB -0.650 41.385 42.059 -0.040 0.000 0.910 229 L HN 0.294 nan 8.230 nan 0.000 0.437 230 N N 0.207 118.870 118.700 -0.062 0.000 2.520 230 N HA 0.016 4.756 4.740 -0.000 0.000 0.185 230 N C 0.840 176.323 175.510 -0.045 0.000 1.068 230 N CA 1.010 54.032 53.050 -0.047 0.000 0.911 230 N CB 0.294 38.753 38.487 -0.047 0.000 0.961 230 N HN 0.437 nan 8.380 nan 0.000 0.446 231 G N 0.000 108.765 108.800 -0.059 0.000 5.446 231 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 231 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 231 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925