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 2qw4_1_C DATA FIRST_RESID 30 DATA SEQUENCE PANLLTSLVR AHLDSGPSTA KLDYSKFQEL VLPHFGKEDA GDVQQFYDLL DATA SEQUENCE SGSLEVIRKW AEKIPGFAEL SPADQDLLLE SAFLELFILR LAYRSKPGEG DATA SEQUENCE KLIFCSGLVL HRLQCARGFG DWIDSILAFS RSLHSLLVDV PAFACLSALV DATA SEQUENCE LITDRHGLQE PRRVEELQNR IASCLKEHVA AVXXXXXXXX CLSRLLGKLP DATA SEQUENCE ELRTLCTQGL QRIFYLKLED LVPPPPIIDK IFMDT 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 30 P HA 0.000 nan 4.420 nan 0.000 0.216 30 P C 0.000 177.313 177.300 0.022 0.000 1.155 30 P CA 0.000 63.109 63.100 0.016 0.000 0.800 30 P CB 0.000 31.709 31.700 0.015 0.000 0.726 31 A N -0.393 122.440 122.820 0.022 0.000 3.552 31 A HA -0.097 4.227 4.320 0.007 0.000 0.204 31 A C 1.453 179.051 177.584 0.022 0.000 1.316 31 A CA 0.562 52.616 52.037 0.028 0.000 1.186 31 A CB -0.900 nan 19.000 nan 0.000 0.829 31 A HN 0.109 nan 8.150 nan 0.000 0.395 32 N N 0.256 118.967 118.700 0.017 0.000 2.084 32 N HA -0.118 4.626 4.740 0.007 0.000 0.190 32 N C 1.713 177.229 175.510 0.011 0.000 1.030 32 N CA 1.928 54.986 53.050 0.014 0.000 0.849 32 N CB -0.419 38.075 38.487 0.011 0.000 1.012 32 N HN 0.512 nan 8.380 nan 0.000 0.423 33 L N 1.781 123.009 121.223 0.008 0.000 1.989 33 L HA -0.115 4.229 4.340 0.007 0.000 0.211 33 L C 2.286 179.155 176.870 -0.001 0.000 1.071 33 L CA 1.389 56.230 54.840 0.002 0.000 0.749 33 L CB -1.133 40.926 42.059 0.001 0.000 0.890 33 L HN 0.229 nan 8.230 nan 0.000 0.431 34 L N -0.870 120.353 121.223 0.000 0.000 1.990 34 L HA -0.296 4.048 4.340 0.007 0.000 0.213 34 L C 2.331 179.197 176.870 -0.008 0.000 1.072 34 L CA 2.736 57.568 54.840 -0.015 0.000 0.755 34 L CB -1.198 40.852 42.059 -0.015 0.000 0.889 34 L HN 0.406 nan 8.230 nan 0.000 0.432 35 T N -0.608 113.950 114.554 0.007 0.000 2.665 35 T HA -0.203 4.151 4.350 0.007 0.000 0.268 35 T C 2.101 176.816 174.700 0.025 0.000 1.035 35 T CA 1.760 63.870 62.100 0.018 0.000 1.151 35 T CB -0.310 68.571 68.868 0.023 0.000 0.862 35 T HN 0.370 nan 8.240 nan 0.000 0.438 36 S N 0.712 116.422 115.700 0.017 0.000 2.359 36 S HA -0.067 4.407 4.470 0.007 0.000 0.223 36 S C 2.019 176.631 174.600 0.020 0.000 1.039 36 S CA 1.144 59.352 58.200 0.014 0.000 1.042 36 S CB -0.588 62.612 63.200 0.000 0.000 0.915 36 S HN 0.384 nan 8.310 nan 0.000 0.439 37 L N 0.813 122.044 121.223 0.013 0.000 2.013 37 L HA -0.146 4.198 4.340 0.007 0.000 0.212 37 L C 2.384 179.319 176.870 0.109 0.000 1.073 37 L CA 1.213 56.075 54.840 0.036 0.000 0.753 37 L CB -0.812 41.254 42.059 0.013 0.000 0.890 37 L HN 0.223 nan 8.230 nan 0.000 0.432 38 V N -0.333 119.629 119.914 0.079 0.000 2.407 38 V HA -0.266 3.858 4.120 0.007 0.000 0.248 38 V C 2.595 178.795 176.094 0.177 0.000 1.055 38 V CA 1.753 64.123 62.300 0.116 0.000 1.049 38 V CB -0.607 31.251 31.823 0.057 0.000 0.662 38 V HN 0.411 nan 8.190 nan 0.000 0.455 39 R N -0.371 120.203 120.500 0.124 0.000 2.119 39 R HA 0.056 4.400 4.340 0.007 0.000 0.222 39 R C 2.418 178.804 176.300 0.145 0.000 1.088 39 R CA 1.070 57.240 56.100 0.117 0.000 0.984 39 R CB -0.417 29.927 30.300 0.073 0.000 0.884 39 R HN 0.522 nan 8.270 nan 0.000 0.447 40 A N 0.713 123.625 122.820 0.153 0.000 1.902 40 A HA -0.256 4.068 4.320 0.007 0.000 0.217 40 A C 1.927 179.771 177.584 0.434 0.000 1.181 40 A CA 1.904 54.056 52.037 0.191 0.000 0.623 40 A CB -0.701 18.308 19.000 0.016 0.000 0.818 40 A HN 0.461 nan 8.150 nan 0.000 0.443 41 H N -0.214 119.089 119.070 0.388 0.000 2.326 41 H HA 0.029 4.589 4.556 0.007 0.000 0.301 41 H C 1.636 177.085 175.328 0.201 0.000 1.081 41 H CA 1.875 58.139 56.048 0.360 0.000 1.334 41 H CB -0.298 29.647 29.762 0.305 0.000 1.385 41 H HN 0.342 nan 8.280 nan 0.000 0.504 42 L N 0.027 121.308 121.223 0.096 0.000 2.275 42 L HA -0.078 4.266 4.340 0.007 0.000 0.215 42 L C 0.978 177.839 176.870 -0.014 0.000 1.119 42 L CA 1.067 55.901 54.840 -0.009 0.000 0.790 42 L CB -0.113 42.010 42.059 0.107 0.000 0.919 42 L HN 0.309 nan 8.230 nan 0.000 0.443 43 D N -1.397 119.031 120.400 0.046 0.000 2.319 43 D HA -0.033 4.611 4.640 0.007 0.000 0.230 43 D C 1.644 177.972 176.300 0.046 0.000 1.094 43 D CA 0.616 54.646 54.000 0.049 0.000 0.856 43 D CB 0.346 41.191 40.800 0.074 0.000 0.915 43 D HN 0.296 nan 8.370 nan 0.000 0.517 44 S N -1.995 113.709 115.700 0.007 0.000 2.769 44 S HA 0.196 4.670 4.470 0.007 0.000 0.258 44 S C 1.396 175.957 174.600 -0.065 0.000 1.080 44 S CA -0.259 57.947 58.200 0.009 0.000 0.943 44 S CB -0.039 63.204 63.200 0.072 0.000 0.893 44 S HN 0.103 nan 8.310 nan 0.000 0.490 45 G N 4.288 112.985 108.800 -0.171 0.000 2.441 45 G HA2 0.496 4.460 3.960 0.007 0.000 0.243 45 G HA3 0.496 4.460 3.960 0.007 0.000 0.243 45 G C -2.445 172.402 174.900 -0.090 0.000 1.281 45 G CA -0.837 44.167 45.100 -0.160 0.000 0.854 45 G HN 0.360 nan 8.290 nan 0.000 0.560 46 P HA 0.183 nan 4.420 nan 0.000 0.276 46 P C 0.324 177.597 177.300 -0.044 0.000 1.244 46 P CA -0.461 62.616 63.100 -0.038 0.000 0.801 46 P CB 1.078 32.760 31.700 -0.030 0.000 1.006 47 S N 0.219 115.902 115.700 -0.028 0.000 2.559 47 S HA 0.015 4.489 4.470 0.007 0.000 0.282 47 S C 1.573 176.151 174.600 -0.037 0.000 1.336 47 S CA 0.503 58.688 58.200 -0.026 0.000 1.037 47 S CB -0.256 62.937 63.200 -0.013 0.000 0.853 47 S HN 0.633 nan 8.310 nan 0.000 0.523 48 T N 0.101 114.633 114.554 -0.036 0.000 3.160 48 T HA 0.131 4.485 4.350 0.007 0.000 0.257 48 T C 1.600 176.288 174.700 -0.021 0.000 1.147 48 T CA 0.460 62.537 62.100 -0.039 0.000 1.064 48 T CB -0.185 68.660 68.868 -0.039 0.000 0.949 48 T HN 0.561 nan 8.240 nan 0.000 0.526 49 A N 2.725 125.536 122.820 -0.014 0.000 1.832 49 A HA 0.009 4.332 4.320 0.007 0.000 0.214 49 A C 2.154 179.734 177.584 -0.007 0.000 1.200 49 A CA 0.832 52.867 52.037 -0.004 0.000 0.610 49 A CB -0.428 18.572 19.000 -0.001 0.000 0.842 49 A HN 0.276 nan 8.150 nan 0.000 0.444 50 K N 0.592 120.983 120.400 -0.015 0.000 2.665 50 K HA 0.076 4.400 4.320 0.007 0.000 0.196 50 K C -0.119 176.454 176.600 -0.045 0.000 1.021 50 K CA 0.089 56.366 56.287 -0.018 0.000 1.066 50 K CB -0.704 31.789 32.500 -0.011 0.000 0.849 50 K HN 0.467 nan 8.250 nan 0.000 0.500 51 L N 2.442 123.625 121.223 -0.067 0.000 2.450 51 L HA -0.037 4.307 4.340 0.007 0.000 0.256 51 L C 0.253 177.011 176.870 -0.187 0.000 1.374 51 L CA -0.255 54.483 54.840 -0.170 0.000 1.210 51 L CB -0.764 41.183 42.059 -0.186 0.000 1.394 51 L HN -0.004 nan 8.230 nan 0.000 0.438 52 D N 1.059 121.382 120.400 -0.128 0.000 2.376 52 D HA -0.154 4.490 4.640 0.007 0.000 0.278 52 D C 0.558 176.790 176.300 -0.113 0.000 1.384 52 D CA 0.537 54.502 54.000 -0.058 0.000 1.033 52 D CB 0.228 41.022 40.800 -0.011 0.000 1.102 52 D HN 0.275 nan 8.370 nan 0.000 0.530 53 Y N 1.375 121.683 120.300 0.013 0.000 2.461 53 Y HA -0.010 4.544 4.550 0.006 0.000 0.277 53 Y C 2.371 178.329 175.900 0.098 0.000 1.182 53 Y CA 0.137 58.252 58.100 0.024 0.000 1.276 53 Y CB 0.247 38.677 38.460 -0.051 0.000 1.087 53 Y HN 0.457 nan 8.280 nan 0.000 0.519 54 S N -0.384 115.430 115.700 0.189 0.000 2.423 54 S HA -0.155 4.319 4.470 0.007 0.000 0.231 54 S C 1.450 176.140 174.600 0.150 0.000 1.014 54 S CA 1.005 59.294 58.200 0.149 0.000 0.965 54 S CB -0.090 63.167 63.200 0.096 0.000 0.785 54 S HN 0.345 nan 8.310 nan 0.000 0.495 55 K N -0.158 120.345 120.400 0.171 0.000 2.358 55 K HA 0.370 4.694 4.320 0.007 0.000 0.200 55 K C -0.244 176.472 176.600 0.195 0.000 1.030 55 K CA -0.490 55.885 56.287 0.146 0.000 1.097 55 K CB 0.190 32.756 32.500 0.109 0.000 0.862 55 K HN 0.381 nan 8.250 nan 0.000 0.534 56 F N 2.509 122.533 119.950 0.124 0.000 2.529 56 F HA 0.062 4.594 4.527 0.008 0.000 0.365 56 F C -0.029 175.830 175.800 0.098 0.000 1.102 56 F CA 0.387 58.479 58.000 0.152 0.000 1.271 56 F CB 0.518 39.690 39.000 0.286 0.000 1.120 56 F HN -0.081 nan 8.300 nan 0.000 0.579 57 Q N 4.366 123.834 119.800 -0.552 0.000 2.274 57 Q HA 0.184 4.528 4.340 0.007 0.000 0.268 57 Q C -1.319 174.251 176.000 -0.718 0.000 1.015 57 Q CA -0.951 54.585 55.803 -0.446 0.000 0.775 57 Q CB 1.465 30.061 28.738 -0.237 0.000 1.256 57 Q HN 0.640 nan 8.270 nan 0.000 0.442 58 E N 4.139 124.022 120.200 -0.528 0.000 1.985 58 E HA 0.177 4.531 4.350 0.007 0.000 0.268 58 E C -1.431 174.881 176.600 -0.480 0.000 1.219 58 E CA 0.181 56.276 56.400 -0.508 0.000 0.942 58 E CB -0.013 29.608 29.700 -0.133 0.000 1.045 58 E HN 0.497 nan 8.360 nan 0.000 0.413 59 L N 4.298 125.077 121.223 -0.740 0.000 2.322 59 L HA 0.288 4.632 4.340 0.007 0.000 0.279 59 L C 0.861 177.566 176.870 -0.275 0.000 1.036 59 L CA -0.656 53.945 54.840 -0.398 0.000 0.807 59 L CB 1.694 43.588 42.059 -0.276 0.000 1.226 59 L HN 0.398 nan 8.230 nan 0.000 0.433 60 V N 2.505 122.346 119.914 -0.121 0.000 2.581 60 V HA 0.101 4.225 4.120 0.007 0.000 0.240 60 V C 0.530 176.623 176.094 -0.002 0.000 1.054 60 V CA 0.447 62.720 62.300 -0.045 0.000 1.076 60 V CB 0.005 31.812 31.823 -0.027 0.000 0.748 60 V HN 0.429 nan 8.190 nan 0.000 0.474 61 L N 3.000 124.226 121.223 0.005 0.000 2.289 61 L HA 0.414 4.758 4.340 0.007 0.000 0.285 61 L C -2.281 174.614 176.870 0.042 0.000 1.049 61 L CA -1.720 53.141 54.840 0.035 0.000 0.804 61 L CB 1.226 43.316 42.059 0.051 0.000 1.195 61 L HN 0.139 nan 8.230 nan 0.000 0.428 62 P HA 0.042 nan 4.420 nan 0.000 0.267 62 P C -0.696 176.622 177.300 0.030 0.000 1.205 62 P CA -0.013 63.120 63.100 0.054 0.000 0.765 62 P CB 0.576 32.311 31.700 0.058 0.000 0.828 63 H N 2.473 121.477 119.070 -0.110 0.000 2.603 63 H HA 0.380 4.939 4.556 0.004 0.000 0.370 63 H C 0.032 175.243 175.328 -0.194 0.000 1.225 63 H CA 0.358 56.220 56.048 -0.309 0.000 1.410 63 H CB 0.203 29.723 29.762 -0.403 0.000 1.495 63 H HN 0.296 nan 8.280 nan 0.000 0.602 64 F N -0.197 119.623 119.950 -0.217 0.000 2.458 64 F HA 0.662 5.190 4.527 0.001 0.000 0.330 64 F C 0.814 176.617 175.800 0.006 0.000 1.082 64 F CA -0.319 57.616 58.000 -0.108 0.000 0.995 64 F CB 0.585 39.473 39.000 -0.186 0.000 1.170 64 F HN 0.817 nan 8.300 nan 0.000 0.478 65 G N 1.469 110.415 108.800 0.243 0.000 2.545 65 G HA2 -0.145 3.819 3.960 0.007 0.000 0.216 65 G HA3 -0.145 3.819 3.960 0.007 0.000 0.216 65 G C -0.734 174.243 174.900 0.129 0.000 1.314 65 G CA -0.855 44.354 45.100 0.183 0.000 0.906 65 G HN 0.875 nan 8.290 nan 0.000 0.563 66 K N 1.073 121.541 120.400 0.113 0.000 2.440 66 K HA 0.247 4.571 4.320 0.007 0.000 0.270 66 K C 0.413 177.061 176.600 0.079 0.000 0.980 66 K CA 0.539 56.880 56.287 0.091 0.000 0.953 66 K CB 0.198 32.741 32.500 0.071 0.000 0.925 66 K HN 0.522 nan 8.250 nan 0.000 0.497 67 E N 1.480 121.718 120.200 0.064 0.000 2.319 67 E HA 0.033 4.387 4.350 0.007 0.000 0.268 67 E C -0.098 176.511 176.600 0.015 0.000 1.050 67 E CA -0.388 56.032 56.400 0.034 0.000 0.878 67 E CB 0.738 30.447 29.700 0.015 0.000 1.066 67 E HN 0.479 nan 8.360 nan 0.000 0.406 68 D N 0.590 120.993 120.400 0.006 0.000 2.589 68 D HA 0.331 4.975 4.640 0.007 0.000 0.268 68 D C 0.675 176.966 176.300 -0.014 0.000 1.182 68 D CA -0.439 53.560 54.000 -0.001 0.000 1.087 68 D CB 0.225 41.029 40.800 0.006 0.000 1.186 68 D HN 0.348 nan 8.370 nan 0.000 0.620 69 A N -0.039 122.775 122.820 -0.010 0.000 1.865 69 A HA -0.008 4.316 4.320 0.007 0.000 0.217 69 A C 2.184 179.766 177.584 -0.004 0.000 1.191 69 A CA 2.713 54.745 52.037 -0.008 0.000 0.623 69 A CB -1.764 17.236 19.000 -0.001 0.000 0.826 69 A HN 0.706 nan 8.150 nan 0.000 0.444 70 G N 0.077 108.877 108.800 -0.000 0.000 2.606 70 G HA2 -0.398 3.566 3.960 0.007 0.000 0.221 70 G HA3 -0.398 3.566 3.960 0.007 0.000 0.221 70 G C 1.173 176.077 174.900 0.006 0.000 1.152 70 G CA 1.613 46.715 45.100 0.003 0.000 0.765 70 G HN 0.522 nan 8.290 nan 0.000 0.595 71 D N -0.048 120.353 120.400 0.002 0.000 2.085 71 D HA -0.048 4.596 4.640 0.007 0.000 0.199 71 D C 2.865 179.162 176.300 -0.005 0.000 0.981 71 D CA 1.014 55.021 54.000 0.011 0.000 0.834 71 D CB -0.844 39.962 40.800 0.009 0.000 0.992 71 D HN 0.192 nan 8.370 nan 0.000 0.457 72 V N 1.102 120.983 119.914 -0.054 0.000 2.324 72 V HA -0.281 3.843 4.120 0.007 0.000 0.250 72 V C 2.540 178.567 176.094 -0.112 0.000 1.060 72 V CA 1.751 63.969 62.300 -0.137 0.000 1.042 72 V CB -0.548 31.188 31.823 -0.146 0.000 0.650 72 V HN 0.118 nan 8.190 nan 0.000 0.450 73 Q N 0.068 119.858 119.800 -0.017 0.000 2.079 73 Q HA -0.197 4.147 4.340 0.007 0.000 0.200 73 Q C 2.321 178.338 176.000 0.029 0.000 0.974 73 Q CA 1.913 57.738 55.803 0.037 0.000 0.840 73 Q CB -0.551 28.211 28.738 0.040 0.000 0.898 73 Q HN 0.723 nan 8.270 nan 0.000 0.430 74 Q N -0.556 119.258 119.800 0.025 0.000 2.082 74 Q HA -0.256 4.088 4.340 0.007 0.000 0.211 74 Q C 1.940 177.945 176.000 0.009 0.000 1.002 74 Q CA 2.075 57.892 55.803 0.024 0.000 0.868 74 Q CB -0.689 28.087 28.738 0.063 0.000 0.931 74 Q HN 0.505 nan 8.270 nan 0.000 0.414 75 F N 0.510 120.365 119.950 -0.159 0.000 2.095 75 F HA -0.236 4.294 4.527 0.005 0.000 0.298 75 F C 1.908 177.592 175.800 -0.193 0.000 1.104 75 F CA 1.578 59.420 58.000 -0.264 0.000 1.232 75 F CB -0.612 38.141 39.000 -0.413 0.000 0.987 75 F HN 0.115 nan 8.300 nan 0.000 0.475 76 Y N 0.913 121.105 120.300 -0.179 0.000 2.184 76 Y HA -0.153 4.400 4.550 0.005 0.000 0.290 76 Y C 2.463 178.214 175.900 -0.248 0.000 1.129 76 Y CA 1.115 59.055 58.100 -0.268 0.000 1.144 76 Y CB -1.329 37.063 38.460 -0.113 0.000 0.995 76 Y HN 0.061 nan 8.280 nan 0.000 0.513 77 D N -0.057 120.350 120.400 0.013 0.000 2.177 77 D HA -0.208 4.436 4.640 0.007 0.000 0.189 77 D C 2.288 178.522 176.300 -0.110 0.000 1.002 77 D CA 1.393 55.367 54.000 -0.044 0.000 0.845 77 D CB -0.650 40.130 40.800 -0.032 0.000 0.960 77 D HN 0.099 nan 8.370 nan 0.000 0.447 78 L N 0.167 121.280 121.223 -0.183 0.000 1.978 78 L HA -0.197 4.147 4.340 0.007 0.000 0.218 78 L C 2.521 179.242 176.870 -0.248 0.000 1.075 78 L CA 1.227 55.922 54.840 -0.243 0.000 0.767 78 L CB -1.173 40.637 42.059 -0.415 0.000 0.890 78 L HN 0.089 nan 8.230 nan 0.000 0.434 79 L N -0.564 120.384 121.223 -0.458 0.000 1.963 79 L HA -0.301 4.043 4.340 0.007 0.000 0.220 79 L C 2.829 179.624 176.870 -0.125 0.000 1.076 79 L CA 2.416 56.959 54.840 -0.495 0.000 0.772 79 L CB -1.224 40.560 42.059 -0.459 0.000 0.892 79 L HN 0.574 nan 8.230 nan 0.000 0.435 80 S N -1.288 114.327 115.700 -0.141 0.000 2.447 80 S HA -0.078 4.396 4.470 0.007 0.000 0.233 80 S C 2.047 176.596 174.600 -0.086 0.000 1.006 80 S CA 0.811 58.922 58.200 -0.149 0.000 0.957 80 S CB -0.961 62.149 63.200 -0.150 0.000 0.773 80 S HN 0.446 nan 8.310 nan 0.000 0.507 81 G N 1.194 109.969 108.800 -0.043 0.000 2.421 81 G HA2 -0.060 3.903 3.960 0.007 0.000 0.217 81 G HA3 -0.060 3.903 3.960 0.007 0.000 0.217 81 G C 1.580 176.522 174.900 0.070 0.000 1.143 81 G CA 0.829 45.933 45.100 0.006 0.000 0.784 81 G HN 0.643 nan 8.290 nan 0.000 0.541 82 S N 0.715 116.497 115.700 0.137 0.000 2.371 82 S HA -0.053 4.421 4.470 0.007 0.000 0.224 82 S C 2.117 176.876 174.600 0.264 0.000 1.029 82 S CA 0.776 59.134 58.200 0.264 0.000 0.978 82 S CB -0.387 63.079 63.200 0.442 0.000 0.833 82 S HN 0.195 nan 8.310 nan 0.000 0.466 83 L N 2.586 123.920 121.223 0.184 0.000 2.064 83 L HA -0.214 4.130 4.340 0.007 0.000 0.216 83 L C 2.177 179.060 176.870 0.020 0.000 1.077 83 L CA 1.895 56.692 54.840 -0.071 0.000 0.766 83 L CB -0.828 40.929 42.059 -0.503 0.000 0.890 83 L HN 0.128 nan 8.230 nan 0.000 0.435 84 E N -0.623 119.590 120.200 0.022 0.000 2.051 84 E HA -0.147 4.207 4.350 0.007 0.000 0.192 84 E C 2.297 178.950 176.600 0.088 0.000 0.991 84 E CA 1.647 58.071 56.400 0.040 0.000 0.799 84 E CB -0.670 29.045 29.700 0.025 0.000 0.748 84 E HN 0.470 nan 8.360 nan 0.000 0.449 85 V N 1.466 121.447 119.914 0.112 0.000 2.295 85 V HA -0.235 3.889 4.120 0.007 0.000 0.246 85 V C 2.490 178.694 176.094 0.183 0.000 1.049 85 V CA 1.525 63.903 62.300 0.130 0.000 1.024 85 V CB -0.539 31.355 31.823 0.118 0.000 0.648 85 V HN 0.156 nan 8.190 nan 0.000 0.447 86 I N -0.165 120.530 120.570 0.207 0.000 2.226 86 I HA -0.249 3.925 4.170 0.007 0.000 0.245 86 I C 2.754 179.073 176.117 0.336 0.000 1.100 86 I CA 1.797 63.266 61.300 0.283 0.000 1.374 86 I CB -0.377 37.801 38.000 0.297 0.000 1.057 86 I HN 0.211 nan 8.210 nan 0.000 0.413 87 R N 1.442 122.059 120.500 0.196 0.000 2.073 87 R HA -0.187 4.157 4.340 0.007 0.000 0.234 87 R C 2.212 178.575 176.300 0.104 0.000 1.134 87 R CA 1.585 57.758 56.100 0.123 0.000 0.952 87 R CB -0.069 30.286 30.300 0.092 0.000 0.850 87 R HN 0.232 nan 8.270 nan 0.000 0.433 88 K N -0.828 119.651 120.400 0.131 0.000 2.147 88 K HA -0.199 4.125 4.320 0.007 0.000 0.205 88 K C 1.751 178.431 176.600 0.133 0.000 1.049 88 K CA 1.493 57.847 56.287 0.111 0.000 0.936 88 K CB -0.241 32.323 32.500 0.107 0.000 0.722 88 K HN 0.377 nan 8.250 nan 0.000 0.446 89 W N 1.661 122.949 121.300 -0.020 0.000 2.409 89 W HA -0.107 4.558 4.660 0.007 0.000 0.299 89 W C 2.086 178.547 176.519 -0.096 0.000 1.203 89 W CA 1.521 58.849 57.345 -0.029 0.000 1.298 89 W CB -0.358 29.100 29.460 -0.003 0.000 1.127 89 W HN 0.020 nan 8.180 nan 0.000 0.528 90 A N 1.093 123.722 122.820 -0.319 0.000 1.884 90 A HA -0.312 4.012 4.320 0.007 0.000 0.219 90 A C 1.861 179.092 177.584 -0.589 0.000 1.197 90 A CA 2.365 53.861 52.037 -0.902 0.000 0.637 90 A CB -1.032 17.399 19.000 -0.948 0.000 0.827 90 A HN 0.398 nan 8.150 nan 0.000 0.450 91 E N 0.048 120.137 120.200 -0.184 0.000 2.153 91 E HA -0.160 4.194 4.350 0.007 0.000 0.194 91 E C 1.660 178.238 176.600 -0.037 0.000 0.988 91 E CA 1.407 57.819 56.400 0.020 0.000 0.811 91 E CB -0.362 29.379 29.700 0.068 0.000 0.746 91 E HN 0.703 nan 8.360 nan 0.000 0.466 92 K N 0.403 120.735 120.400 -0.113 0.000 2.525 92 K HA 0.125 4.449 4.320 0.007 0.000 0.192 92 K C 0.561 177.068 176.600 -0.155 0.000 1.029 92 K CA 0.075 56.306 56.287 -0.095 0.000 1.029 92 K CB 0.198 32.669 32.500 -0.049 0.000 0.814 92 K HN 0.077 nan 8.250 nan 0.000 0.503 93 I N 3.119 123.537 120.570 -0.254 0.000 2.396 93 I HA 0.109 4.283 4.170 0.007 0.000 0.289 93 I C -2.294 173.788 176.117 -0.059 0.000 1.056 93 I CA -2.387 58.778 61.300 -0.225 0.000 1.365 93 I CB 0.763 38.514 38.000 -0.415 0.000 1.407 93 I HN -0.231 nan 8.210 nan 0.000 0.509 94 P HA 0.160 nan 4.420 nan 0.000 0.271 94 P C 0.790 178.095 177.300 0.009 0.000 1.226 94 P CA 0.430 63.525 63.100 -0.009 0.000 0.765 94 P CB 0.935 32.628 31.700 -0.013 0.000 0.835 95 G N 2.824 111.632 108.800 0.013 0.000 2.317 95 G HA2 -0.387 3.577 3.960 0.007 0.000 0.227 95 G HA3 -0.387 3.577 3.960 0.007 0.000 0.227 95 G C 0.929 175.831 174.900 0.003 0.000 1.042 95 G CA 0.202 45.303 45.100 0.002 0.000 0.623 95 G HN 0.478 nan 8.290 nan 0.000 0.509 96 F N 2.472 122.372 119.950 -0.083 0.000 2.095 96 F HA 0.214 4.745 4.527 0.007 0.000 0.298 96 F C 2.711 178.474 175.800 -0.062 0.000 1.104 96 F CA 2.741 60.690 58.000 -0.086 0.000 1.232 96 F CB -0.298 38.620 39.000 -0.136 0.000 0.987 96 F HN 0.388 nan 8.300 nan 0.000 0.475 97 A N -0.622 122.231 122.820 0.056 0.000 2.209 97 A HA -0.075 4.249 4.320 0.007 0.000 0.212 97 A C 1.636 179.164 177.584 -0.092 0.000 1.158 97 A CA 1.307 53.341 52.037 -0.005 0.000 0.742 97 A CB -0.700 18.334 19.000 0.058 0.000 0.790 97 A HN 0.547 nan 8.150 nan 0.000 0.472 98 E N -0.667 119.468 120.200 -0.109 0.000 2.463 98 E HA 0.270 4.624 4.350 0.007 0.000 0.193 98 E C -0.175 176.344 176.600 -0.135 0.000 1.041 98 E CA -0.248 56.092 56.400 -0.099 0.000 0.879 98 E CB 0.155 29.819 29.700 -0.060 0.000 0.997 98 E HN 0.617 nan 8.360 nan 0.000 0.478 99 L N 0.529 121.617 121.223 -0.225 0.000 2.454 99 L HA 0.313 4.657 4.340 0.007 0.000 0.256 99 L C 0.680 177.431 176.870 -0.197 0.000 1.136 99 L CA -1.008 53.698 54.840 -0.223 0.000 0.804 99 L CB 0.652 42.518 42.059 -0.323 0.000 1.181 99 L HN -0.061 nan 8.230 nan 0.000 0.469 100 S N -0.743 114.866 115.700 -0.151 0.000 2.579 100 S HA 0.173 4.647 4.470 0.007 0.000 0.275 100 S C -1.981 172.543 174.600 -0.128 0.000 1.345 100 S CA -0.965 57.166 58.200 -0.114 0.000 1.031 100 S CB 0.670 63.820 63.200 -0.083 0.000 0.892 100 S HN 0.414 nan 8.310 nan 0.000 0.529 101 P HA -0.088 nan 4.420 nan 0.000 0.218 101 P C 1.471 178.737 177.300 -0.057 0.000 1.148 101 P CA 1.737 64.794 63.100 -0.072 0.000 0.822 101 P CB -0.172 31.503 31.700 -0.043 0.000 0.784 102 A N -0.203 122.585 122.820 -0.053 0.000 1.873 102 A HA -0.198 4.126 4.320 0.007 0.000 0.215 102 A C 2.027 179.586 177.584 -0.042 0.000 1.186 102 A CA 1.977 53.991 52.037 -0.038 0.000 0.616 102 A CB -1.430 17.547 19.000 -0.037 0.000 0.823 102 A HN 0.065 nan 8.150 nan 0.000 0.442 103 D N -0.437 119.920 120.400 -0.071 0.000 2.144 103 D HA -0.137 4.507 4.640 0.007 0.000 0.199 103 D C 2.224 178.466 176.300 -0.097 0.000 0.984 103 D CA 1.326 55.277 54.000 -0.082 0.000 0.834 103 D CB -0.291 40.443 40.800 -0.110 0.000 0.955 103 D HN 0.614 nan 8.370 nan 0.000 0.465 104 Q N 0.081 119.782 119.800 -0.166 0.000 2.046 104 Q HA -0.133 4.211 4.340 0.007 0.000 0.200 104 Q C 1.574 177.640 176.000 0.110 0.000 0.975 104 Q CA 1.171 56.875 55.803 -0.164 0.000 0.836 104 Q CB 0.025 28.618 28.738 -0.242 0.000 0.896 104 Q HN 0.262 nan 8.270 nan 0.000 0.428 105 D N 0.623 121.057 120.400 0.056 0.000 2.123 105 D HA -0.159 4.485 4.640 0.007 0.000 0.196 105 D C 1.790 178.141 176.300 0.085 0.000 0.992 105 D CA 0.738 54.784 54.000 0.076 0.000 0.833 105 D CB -0.208 40.613 40.800 0.034 0.000 0.954 105 D HN 0.066 nan 8.370 nan 0.000 0.455 106 L N 0.567 121.827 121.223 0.061 0.000 1.994 106 L HA -0.116 4.228 4.340 0.007 0.000 0.208 106 L C 2.253 179.189 176.870 0.110 0.000 1.071 106 L CA 1.403 56.283 54.840 0.066 0.000 0.745 106 L CB -0.626 41.453 42.059 0.034 0.000 0.892 106 L HN 0.043 nan 8.230 nan 0.000 0.431 107 L N -1.621 119.689 121.223 0.145 0.000 2.017 107 L HA -0.264 4.080 4.340 0.007 0.000 0.208 107 L C 2.534 179.546 176.870 0.238 0.000 1.073 107 L CA 1.323 56.290 54.840 0.211 0.000 0.745 107 L CB -0.711 41.533 42.059 0.309 0.000 0.894 107 L HN 0.271 nan 8.230 nan 0.000 0.432 108 L N -0.253 121.133 121.223 0.271 0.000 1.989 108 L HA -0.231 4.112 4.340 0.007 0.000 0.211 108 L C 2.572 179.562 176.870 0.201 0.000 1.071 108 L CA 1.522 56.502 54.840 0.232 0.000 0.749 108 L CB -0.409 41.777 42.059 0.211 0.000 0.890 108 L HN 0.235 nan 8.230 nan 0.000 0.431 109 E N -0.879 119.410 120.200 0.148 0.000 2.204 109 E HA -0.152 4.202 4.350 0.007 0.000 0.195 109 E C 2.004 178.701 176.600 0.162 0.000 0.990 109 E CA 1.253 57.728 56.400 0.125 0.000 0.821 109 E CB 0.039 29.784 29.700 0.075 0.000 0.750 109 E HN 0.381 nan 8.360 nan 0.000 0.477 110 S N -0.259 115.534 115.700 0.155 0.000 2.548 110 S HA 0.152 4.626 4.470 0.007 0.000 0.215 110 S C 1.531 176.227 174.600 0.159 0.000 0.976 110 S CA 0.419 58.703 58.200 0.140 0.000 0.908 110 S CB 0.746 64.013 63.200 0.112 0.000 0.781 110 S HN 0.297 nan 8.310 nan 0.000 0.519 111 A N 0.109 123.050 122.820 0.201 0.000 2.259 111 A HA 0.379 4.703 4.320 0.007 0.000 0.213 111 A C 1.387 179.105 177.584 0.224 0.000 1.209 111 A CA -0.311 51.840 52.037 0.190 0.000 0.910 111 A CB -0.439 18.678 19.000 0.196 0.000 0.946 111 A HN 0.382 nan 8.150 nan 0.000 0.497 112 F N 0.960 120.985 119.950 0.125 0.000 2.025 112 F HA -0.243 4.287 4.527 0.006 0.000 0.297 112 F C 1.726 177.638 175.800 0.186 0.000 1.132 112 F CA 2.155 60.236 58.000 0.135 0.000 1.191 112 F CB -0.599 38.461 39.000 0.100 0.000 0.963 112 F HN 0.192 nan 8.300 nan 0.000 0.481 113 L N 0.936 122.104 121.223 -0.091 0.000 1.971 113 L HA -0.251 4.093 4.340 0.007 0.000 0.215 113 L C 2.411 179.293 176.870 0.021 0.000 1.072 113 L CA 2.300 57.085 54.840 -0.091 0.000 0.758 113 L CB -1.158 40.978 42.059 0.128 0.000 0.889 113 L HN 0.295 nan 8.230 nan 0.000 0.433 114 E N -0.857 119.373 120.200 0.049 0.000 2.049 114 E HA -0.281 4.073 4.350 0.007 0.000 0.198 114 E C 2.279 178.878 176.600 -0.001 0.000 1.007 114 E CA 1.715 58.131 56.400 0.027 0.000 0.809 114 E CB -0.371 29.351 29.700 0.036 0.000 0.749 114 E HN 0.445 nan 8.360 nan 0.000 0.450 115 L N 0.004 121.231 121.223 0.006 0.000 2.017 115 L HA -0.191 4.153 4.340 0.007 0.000 0.208 115 L C 2.452 179.311 176.870 -0.018 0.000 1.073 115 L CA 1.057 55.887 54.840 -0.016 0.000 0.745 115 L CB -0.464 41.612 42.059 0.029 0.000 0.894 115 L HN 0.155 nan 8.230 nan 0.000 0.432 116 F N 1.094 120.896 119.950 -0.247 0.000 2.043 116 F HA -0.315 4.216 4.527 0.006 0.000 0.297 116 F C 2.321 178.068 175.800 -0.089 0.000 1.118 116 F CA 1.702 59.570 58.000 -0.220 0.000 1.202 116 F CB -0.422 38.299 39.000 -0.465 0.000 0.965 116 F HN -0.091 nan 8.300 nan 0.000 0.482 117 I N -0.482 119.996 120.570 -0.152 0.000 2.091 117 I HA -0.327 3.847 4.170 0.007 0.000 0.239 117 I C 2.414 178.424 176.117 -0.177 0.000 1.061 117 I CA 1.473 62.621 61.300 -0.254 0.000 1.317 117 I CB -0.793 37.124 38.000 -0.137 0.000 1.031 117 I HN 0.261 nan 8.210 nan 0.000 0.401 118 L N 1.001 122.196 121.223 -0.047 0.000 1.990 118 L HA -0.236 4.108 4.340 0.007 0.000 0.213 118 L C 2.664 179.676 176.870 0.238 0.000 1.072 118 L CA 1.913 56.846 54.840 0.155 0.000 0.755 118 L CB -0.705 41.431 42.059 0.128 0.000 0.889 118 L HN 0.080 nan 8.230 nan 0.000 0.432 119 R N -1.199 119.389 120.500 0.147 0.000 2.080 119 R HA -0.190 4.154 4.340 0.007 0.000 0.236 119 R C 2.174 178.451 176.300 -0.038 0.000 1.137 119 R CA 1.628 57.811 56.100 0.139 0.000 0.943 119 R CB -0.868 29.447 30.300 0.026 0.000 0.846 119 R HN 0.325 nan 8.270 nan 0.000 0.431 120 L N 0.901 121.991 121.223 -0.220 0.000 2.021 120 L HA -0.222 4.122 4.340 0.007 0.000 0.215 120 L C 2.178 178.887 176.870 -0.267 0.000 1.074 120 L CA 2.245 56.858 54.840 -0.379 0.000 0.760 120 L CB -0.811 40.826 42.059 -0.703 0.000 0.889 120 L HN 0.211 nan 8.230 nan 0.000 0.433 121 A N -2.080 120.651 122.820 -0.148 0.000 1.969 121 A HA -0.252 4.072 4.320 0.007 0.000 0.218 121 A C 2.249 179.817 177.584 -0.027 0.000 1.169 121 A CA 1.587 53.588 52.037 -0.061 0.000 0.635 121 A CB -1.022 18.072 19.000 0.157 0.000 0.810 121 A HN 0.619 nan 8.150 nan 0.000 0.445 122 Y N 1.285 121.493 120.300 -0.153 0.000 2.263 122 Y HA -0.134 4.420 4.550 0.006 0.000 0.292 122 Y C 2.441 178.263 175.900 -0.130 0.000 1.130 122 Y CA 1.791 59.752 58.100 -0.231 0.000 1.179 122 Y CB -0.099 37.893 38.460 -0.781 0.000 0.998 122 Y HN 0.462 nan 8.280 nan 0.000 0.532 123 R N -1.083 119.312 120.500 -0.175 0.000 2.276 123 R HA 0.220 4.564 4.340 0.007 0.000 0.196 123 R C 0.733 176.900 176.300 -0.221 0.000 0.961 123 R CA 0.373 56.322 56.100 -0.252 0.000 1.024 123 R CB -0.296 29.883 30.300 -0.202 0.000 0.940 123 R HN 0.013 nan 8.270 nan 0.000 0.480 124 S N 1.334 116.933 115.700 -0.169 0.000 2.580 124 S HA 0.191 4.665 4.470 0.007 0.000 0.274 124 S C -0.300 174.254 174.600 -0.076 0.000 1.329 124 S CA -0.415 57.681 58.200 -0.172 0.000 1.036 124 S CB 1.178 64.235 63.200 -0.237 0.000 0.919 124 S HN 0.160 nan 8.310 nan 0.000 0.515 125 K N 3.479 123.815 120.400 -0.107 0.000 2.356 125 K HA 0.254 4.578 4.320 0.007 0.000 0.243 125 K C -1.852 174.716 176.600 -0.054 0.000 1.072 125 K CA -1.824 54.414 56.287 -0.081 0.000 1.014 125 K CB 0.925 33.365 32.500 -0.099 0.000 1.523 125 K HN 0.306 nan 8.250 nan 0.000 0.455 126 P HA -0.178 nan 4.420 nan 0.000 0.220 126 P C 1.224 178.501 177.300 -0.038 0.000 1.148 126 P CA 0.997 64.066 63.100 -0.052 0.000 0.803 126 P CB 0.343 32.020 31.700 -0.040 0.000 0.782 127 G N 1.403 110.192 108.800 -0.019 0.000 2.552 127 G HA2 -0.255 3.709 3.960 0.007 0.000 0.216 127 G HA3 -0.255 3.709 3.960 0.007 0.000 0.216 127 G C 1.340 176.242 174.900 0.002 0.000 1.240 127 G CA 0.563 45.657 45.100 -0.011 0.000 0.796 127 G HN 0.280 nan 8.290 nan 0.000 0.568 128 E N 0.540 120.746 120.200 0.010 0.000 2.510 128 E HA 0.201 4.555 4.350 0.007 0.000 0.202 128 E C 1.687 178.345 176.600 0.095 0.000 1.072 128 E CA 0.240 56.676 56.400 0.059 0.000 0.883 128 E CB -0.280 29.452 29.700 0.053 0.000 0.818 128 E HN 0.534 nan 8.360 nan 0.000 0.548 129 G N 1.734 110.530 108.800 -0.008 0.000 2.176 129 G HA2 -0.332 3.632 3.960 0.007 0.000 0.252 129 G HA3 -0.332 3.632 3.960 0.007 0.000 0.252 129 G C -0.216 174.572 174.900 -0.187 0.000 1.024 129 G CA 0.219 45.222 45.100 -0.161 0.000 0.755 129 G HN 0.199 nan 8.290 nan 0.000 0.507 130 K N -0.243 120.134 120.400 -0.038 0.000 2.235 130 K HA 0.661 4.984 4.320 0.007 0.000 0.266 130 K C 0.078 176.609 176.600 -0.115 0.000 0.980 130 K CA -0.708 55.599 56.287 0.033 0.000 0.849 130 K CB 1.732 34.275 32.500 0.071 0.000 1.098 130 K HN 0.150 nan 8.250 nan 0.000 0.445 131 L N 4.051 125.183 121.223 -0.152 0.000 2.322 131 L HA 0.540 4.884 4.340 0.007 0.000 0.279 131 L C -0.312 176.317 176.870 -0.402 0.000 1.036 131 L CA -0.636 53.985 54.840 -0.366 0.000 0.807 131 L CB 1.017 42.800 42.059 -0.459 0.000 1.226 131 L HN 0.471 nan 8.230 nan 0.000 0.433 132 I N 2.187 122.420 120.570 -0.561 0.000 2.468 132 I HA 0.354 4.528 4.170 0.007 0.000 0.285 132 I C -0.776 175.028 176.117 -0.520 0.000 1.039 132 I CA -0.281 60.767 61.300 -0.420 0.000 1.074 132 I CB 1.407 39.238 38.000 -0.282 0.000 1.228 132 I HN 0.332 nan 8.210 nan 0.000 0.436 133 F N 3.763 123.686 119.950 -0.046 0.000 2.380 133 F HA 0.203 4.734 4.527 0.008 0.000 0.321 133 F C 1.655 177.456 175.800 0.002 0.000 1.103 133 F CA -0.627 57.380 58.000 0.012 0.000 1.067 133 F CB 0.935 39.994 39.000 0.098 0.000 1.265 133 F HN 0.595 nan 8.300 nan 0.000 0.517 134 C N -1.995 117.450 119.300 0.241 0.000 2.522 134 C HA 0.025 4.489 4.460 0.007 0.000 0.271 134 C C 1.566 176.620 174.990 0.107 0.000 1.425 134 C CA 0.027 59.116 59.018 0.118 0.000 1.751 134 C CB -2.198 25.609 27.740 0.112 0.000 1.775 134 C HN 0.698 nan 8.230 nan 0.000 0.557 135 S N 0.178 115.966 115.700 0.147 0.000 2.763 135 S HA 0.436 4.910 4.470 0.007 0.000 0.237 135 S C 1.566 176.205 174.600 0.065 0.000 0.966 135 S CA 0.558 58.815 58.200 0.094 0.000 1.017 135 S CB -0.953 62.301 63.200 0.089 0.000 0.780 135 S HN 1.495 nan 8.310 nan 0.000 0.476 136 G N 0.657 109.482 108.800 0.042 0.000 2.205 136 G HA2 -0.316 3.648 3.960 0.007 0.000 0.269 136 G HA3 -0.316 3.648 3.960 0.007 0.000 0.269 136 G C 0.033 174.914 174.900 -0.031 0.000 0.977 136 G CA 0.562 45.655 45.100 -0.012 0.000 0.652 136 G HN 0.634 nan 8.290 nan 0.000 0.539 137 L N 1.164 122.421 121.223 0.056 0.000 2.416 137 L HA 0.575 4.918 4.340 0.007 0.000 0.272 137 L C 0.364 177.278 176.870 0.073 0.000 1.161 137 L CA -0.372 54.519 54.840 0.085 0.000 0.845 137 L CB 1.470 43.636 42.059 0.177 0.000 1.119 137 L HN 0.102 nan 8.230 nan 0.000 0.464 138 V N 6.346 126.247 119.914 -0.023 0.000 2.417 138 V HA 0.492 4.616 4.120 0.007 0.000 0.291 138 V C -0.410 175.873 176.094 0.315 0.000 1.024 138 V CA -0.702 61.579 62.300 -0.032 0.000 0.861 138 V CB 1.350 32.856 31.823 -0.529 0.000 0.985 138 V HN 0.491 nan 8.190 nan 0.000 0.436 139 L N 3.544 124.985 121.223 0.364 0.000 2.386 139 L HA 0.523 4.867 4.340 0.007 0.000 0.271 139 L C -0.331 176.737 176.870 0.331 0.000 0.993 139 L CA -0.649 54.419 54.840 0.381 0.000 0.819 139 L CB 1.595 43.874 42.059 0.367 0.000 1.294 139 L HN 0.798 nan 8.230 nan 0.000 0.414 140 H N 2.543 121.643 119.070 0.050 0.000 2.683 140 H HA 0.208 4.768 4.556 0.006 0.000 0.339 140 H C 1.392 176.701 175.328 -0.032 0.000 1.081 140 H CA 0.436 56.465 56.048 -0.032 0.000 1.432 140 H CB 0.893 30.409 29.762 -0.410 0.000 1.462 140 H HN 0.579 nan 8.280 nan 0.000 0.557 141 R N 2.683 122.871 120.500 -0.520 0.000 2.346 141 R HA -0.270 4.073 4.340 0.007 0.000 0.244 141 R C 1.224 177.477 176.300 -0.079 0.000 1.074 141 R CA 2.615 58.496 56.100 -0.365 0.000 0.910 141 R CB -0.504 29.482 30.300 -0.523 0.000 0.970 141 R HN 0.764 nan 8.270 nan 0.000 0.432 142 L N -0.116 121.203 121.223 0.159 0.000 2.591 142 L HA -0.013 4.331 4.340 0.007 0.000 0.228 142 L C 2.058 178.992 176.870 0.107 0.000 1.133 142 L CA 0.275 55.215 54.840 0.166 0.000 0.880 142 L CB 0.053 42.237 42.059 0.207 0.000 1.033 142 L HN 0.345 nan 8.230 nan 0.000 0.450 143 Q N -1.297 118.563 119.800 0.101 0.000 2.200 143 Q HA -0.077 4.267 4.340 0.007 0.000 0.197 143 Q C 2.386 178.457 176.000 0.118 0.000 0.953 143 Q CA 1.047 56.893 55.803 0.072 0.000 0.851 143 Q CB 0.008 28.780 28.738 0.057 0.000 0.938 143 Q HN 0.501 nan 8.270 nan 0.000 0.488 144 C N 1.006 120.379 119.300 0.122 0.000 2.411 144 C HA -0.084 4.380 4.460 0.007 0.000 0.279 144 C C 2.706 177.827 174.990 0.219 0.000 1.288 144 C CA 0.802 59.926 59.018 0.176 0.000 1.764 144 C CB -1.084 26.602 27.740 -0.091 0.000 1.974 144 C HN 0.571 nan 8.230 nan 0.000 0.498 145 A N -0.020 122.869 122.820 0.114 0.000 2.178 145 A HA -0.164 4.160 4.320 0.007 0.000 0.218 145 A C 2.214 179.888 177.584 0.149 0.000 1.157 145 A CA 1.238 53.349 52.037 0.124 0.000 0.689 145 A CB -0.447 18.598 19.000 0.075 0.000 0.787 145 A HN 0.712 nan 8.150 nan 0.000 0.465 146 R N -1.396 119.194 120.500 0.150 0.000 2.112 146 R HA 0.022 4.366 4.340 0.007 0.000 0.216 146 R C 2.349 178.707 176.300 0.096 0.000 1.080 146 R CA 0.859 57.026 56.100 0.111 0.000 0.996 146 R CB -0.234 30.112 30.300 0.077 0.000 0.902 146 R HN 0.498 nan 8.270 nan 0.000 0.449 147 G N -0.181 108.716 108.800 0.160 0.000 2.417 147 G HA2 -0.163 3.801 3.960 0.007 0.000 0.212 147 G HA3 -0.163 3.801 3.960 0.007 0.000 0.212 147 G C 0.995 175.741 174.900 -0.256 0.000 1.187 147 G CA 0.184 45.288 45.100 0.007 0.000 0.804 147 G HN 0.104 nan 8.290 nan 0.000 0.534 148 F N 1.314 121.242 119.950 -0.036 0.000 2.234 148 F HA 0.291 4.821 4.527 0.006 0.000 0.296 148 F C 2.134 178.001 175.800 0.112 0.000 1.089 148 F CA 0.643 58.696 58.000 0.089 0.000 1.343 148 F CB -0.597 38.572 39.000 0.282 0.000 1.040 148 F HN 0.449 nan 8.300 nan 0.000 0.498 149 G N 0.303 109.270 108.800 0.279 0.000 2.553 149 G HA2 -0.308 3.656 3.960 0.007 0.000 0.242 149 G HA3 -0.308 3.656 3.960 0.007 0.000 0.242 149 G C 0.702 175.725 174.900 0.204 0.000 1.277 149 G CA 0.089 45.294 45.100 0.175 0.000 0.910 149 G HN 0.190 nan 8.290 nan 0.000 0.576 150 D N -0.925 119.563 120.400 0.147 0.000 2.172 150 D HA -0.154 4.490 4.640 0.007 0.000 0.196 150 D C 1.950 178.390 176.300 0.235 0.000 0.999 150 D CA 2.280 56.366 54.000 0.142 0.000 0.856 150 D CB -0.109 40.747 40.800 0.093 0.000 0.934 150 D HN 0.429 nan 8.370 nan 0.000 0.453 151 W N 1.732 123.085 121.300 0.089 0.000 2.289 151 W HA -0.285 4.378 4.660 0.005 0.000 0.331 151 W C 2.345 178.935 176.519 0.117 0.000 1.283 151 W CA 1.226 58.651 57.345 0.134 0.000 1.252 151 W CB -1.277 28.317 29.460 0.224 0.000 1.153 151 W HN 0.015 nan 8.180 nan 0.000 0.467 152 I N 1.172 121.809 120.570 0.112 0.000 2.181 152 I HA -0.386 3.788 4.170 0.007 0.000 0.247 152 I C 2.098 178.117 176.117 -0.162 0.000 1.081 152 I CA 2.576 63.741 61.300 -0.225 0.000 1.340 152 I CB -0.680 37.129 38.000 -0.317 0.000 1.036 152 I HN -0.059 nan 8.210 nan 0.000 0.417 153 D N -0.399 119.975 120.400 -0.044 0.000 2.144 153 D HA -0.150 4.494 4.640 0.007 0.000 0.199 153 D C 2.436 178.731 176.300 -0.009 0.000 0.984 153 D CA 1.339 55.320 54.000 -0.031 0.000 0.834 153 D CB -0.174 40.632 40.800 0.009 0.000 0.955 153 D HN 0.296 nan 8.370 nan 0.000 0.465 154 S N -0.074 115.650 115.700 0.040 0.000 2.382 154 S HA -0.074 4.400 4.470 0.007 0.000 0.228 154 S C 2.113 176.727 174.600 0.023 0.000 1.027 154 S CA 0.388 58.635 58.200 0.079 0.000 0.991 154 S CB -0.062 63.255 63.200 0.195 0.000 0.823 154 S HN 0.245 nan 8.310 nan 0.000 0.469 155 I N 1.154 121.653 120.570 -0.119 0.000 2.226 155 I HA -0.192 3.982 4.170 0.007 0.000 0.245 155 I C 1.984 178.046 176.117 -0.091 0.000 1.100 155 I CA 1.124 62.305 61.300 -0.198 0.000 1.374 155 I CB -0.253 37.468 38.000 -0.464 0.000 1.057 155 I HN 0.242 nan 8.210 nan 0.000 0.413 156 L N 0.040 121.192 121.223 -0.117 0.000 2.109 156 L HA -0.144 4.200 4.340 0.007 0.000 0.207 156 L C 2.843 179.687 176.870 -0.043 0.000 1.086 156 L CA 0.992 55.773 54.840 -0.098 0.000 0.760 156 L CB -0.742 41.244 42.059 -0.122 0.000 0.910 156 L HN 0.232 nan 8.230 nan 0.000 0.437 157 A N 0.483 123.300 122.820 -0.005 0.000 1.869 157 A HA -0.335 3.989 4.320 0.007 0.000 0.218 157 A C 2.183 179.787 177.584 0.034 0.000 1.203 157 A CA 2.236 54.285 52.037 0.020 0.000 0.638 157 A CB -1.099 17.934 19.000 0.054 0.000 0.831 157 A HN 0.391 nan 8.150 nan 0.000 0.450 158 F N 0.637 120.541 119.950 -0.076 0.000 2.046 158 F HA -0.177 4.354 4.527 0.007 0.000 0.297 158 F C 2.821 178.539 175.800 -0.136 0.000 1.123 158 F CA 2.065 60.018 58.000 -0.078 0.000 1.199 158 F CB -0.640 38.323 39.000 -0.061 0.000 0.972 158 F HN 0.229 nan 8.300 nan 0.000 0.474 159 S N -0.260 115.438 115.700 -0.004 0.000 2.392 159 S HA -0.325 4.149 4.470 0.007 0.000 0.232 159 S C 2.243 176.586 174.600 -0.428 0.000 1.041 159 S CA 1.828 59.882 58.200 -0.243 0.000 1.026 159 S CB -0.474 62.622 63.200 -0.174 0.000 0.845 159 S HN 0.463 nan 8.310 nan 0.000 0.465 160 R N 0.347 120.708 120.500 -0.232 0.000 2.073 160 R HA -0.024 4.319 4.340 0.007 0.000 0.234 160 R C 2.710 178.881 176.300 -0.216 0.000 1.134 160 R CA 1.747 57.743 56.100 -0.172 0.000 0.952 160 R CB -0.789 29.460 30.300 -0.084 0.000 0.850 160 R HN 0.395 nan 8.270 nan 0.000 0.433 161 S N 0.201 115.753 115.700 -0.246 0.000 2.353 161 S HA -0.159 4.315 4.470 0.007 0.000 0.222 161 S C 1.897 176.321 174.600 -0.294 0.000 1.035 161 S CA 1.440 59.490 58.200 -0.249 0.000 1.025 161 S CB -0.395 62.634 63.200 -0.284 0.000 0.902 161 S HN 0.371 nan 8.310 nan 0.000 0.440 162 L N 0.941 121.887 121.223 -0.462 0.000 1.991 162 L HA -0.242 4.102 4.340 0.007 0.000 0.221 162 L C 2.527 179.306 176.870 -0.152 0.000 1.079 162 L CA 2.147 56.780 54.840 -0.345 0.000 0.778 162 L CB -0.733 41.090 42.059 -0.394 0.000 0.893 162 L HN 0.516 nan 8.230 nan 0.000 0.437 163 H N -1.749 117.268 119.070 -0.089 0.000 2.462 163 H HA -0.080 4.480 4.556 0.006 0.000 0.292 163 H C 2.488 177.778 175.328 -0.062 0.000 1.049 163 H CA 1.185 57.186 56.048 -0.078 0.000 1.334 163 H CB -0.464 29.230 29.762 -0.113 0.000 1.404 163 H HN 0.401 nan 8.280 nan 0.000 0.544 164 S N 1.346 117.058 115.700 0.020 0.000 2.365 164 S HA -0.152 4.322 4.470 0.007 0.000 0.225 164 S C 2.025 176.625 174.600 0.000 0.000 1.039 164 S CA 1.163 59.359 58.200 -0.005 0.000 1.033 164 S CB -0.564 62.612 63.200 -0.040 0.000 0.887 164 S HN 0.412 nan 8.310 nan 0.000 0.447 165 L N 0.599 121.818 121.223 -0.007 0.000 2.551 165 L HA 0.207 4.551 4.340 0.007 0.000 0.228 165 L C 0.693 177.586 176.870 0.039 0.000 1.153 165 L CA 0.014 54.859 54.840 0.009 0.000 0.851 165 L CB -0.862 41.196 42.059 -0.000 0.000 0.959 165 L HN 0.266 nan 8.230 nan 0.000 0.451 166 L N 0.226 121.484 121.223 0.059 0.000 3.762 166 L HA -0.205 4.139 4.340 0.007 0.000 0.460 166 L C -0.013 176.921 176.870 0.106 0.000 1.255 166 L CA 0.140 55.023 54.840 0.072 0.000 0.783 166 L CB -1.318 40.762 42.059 0.035 0.000 1.600 166 L HN -0.048 nan 8.230 nan 0.000 0.862 167 V N 0.748 120.761 119.914 0.164 0.000 2.485 167 V HA 0.085 4.209 4.120 0.007 0.000 0.287 167 V C 0.946 177.192 176.094 0.253 0.000 1.022 167 V CA 0.066 62.486 62.300 0.200 0.000 1.067 167 V CB 0.623 32.589 31.823 0.239 0.000 0.967 167 V HN 0.582 nan 8.190 nan 0.000 0.479 168 D N 4.823 125.339 120.400 0.193 0.000 2.398 168 D HA 0.111 4.755 4.640 0.007 0.000 0.247 168 D C 1.070 177.485 176.300 0.192 0.000 1.227 168 D CA -0.390 53.721 54.000 0.184 0.000 0.980 168 D CB 1.036 41.939 40.800 0.172 0.000 1.106 168 D HN 0.085 nan 8.370 nan 0.000 0.493 169 V N 0.673 120.678 119.914 0.150 0.000 2.261 169 V HA -0.103 4.021 4.120 0.007 0.000 0.246 169 V C -0.854 175.226 176.094 -0.024 0.000 1.047 169 V CA 1.979 64.341 62.300 0.102 0.000 1.015 169 V CB -1.311 30.585 31.823 0.122 0.000 0.642 169 V HN 0.609 nan 8.190 nan 0.000 0.446 170 P HA -0.175 nan 4.420 nan 0.000 0.216 170 P C 1.591 178.741 177.300 -0.251 0.000 1.153 170 P CA 2.104 65.046 63.100 -0.264 0.000 0.858 170 P CB -0.153 31.162 31.700 -0.643 0.000 0.789 171 A N -1.322 121.418 122.820 -0.133 0.000 1.873 171 A HA -0.178 4.146 4.320 0.007 0.000 0.215 171 A C 2.122 179.659 177.584 -0.078 0.000 1.186 171 A CA 1.230 53.249 52.037 -0.031 0.000 0.616 171 A CB -1.814 17.247 19.000 0.103 0.000 0.823 171 A HN 0.136 nan 8.150 nan 0.000 0.442 172 F N 1.114 120.910 119.950 -0.256 0.000 2.126 172 F HA -0.133 4.398 4.527 0.006 0.000 0.299 172 F C 2.518 178.105 175.800 -0.355 0.000 1.096 172 F CA 1.203 58.934 58.000 -0.449 0.000 1.255 172 F CB -0.340 38.067 39.000 -0.988 0.000 0.997 172 F HN 0.255 nan 8.300 nan 0.000 0.479 173 A N -0.642 122.047 122.820 -0.218 0.000 1.908 173 A HA -0.243 4.081 4.320 0.007 0.000 0.218 173 A C 2.341 179.877 177.584 -0.080 0.000 1.181 173 A CA 1.921 53.881 52.037 -0.129 0.000 0.627 173 A CB -1.647 17.320 19.000 -0.055 0.000 0.818 173 A HN 0.564 nan 8.150 nan 0.000 0.445 174 C N -1.083 118.148 119.300 -0.116 0.000 2.476 174 C HA 0.013 4.477 4.460 0.007 0.000 0.278 174 C C 2.480 177.398 174.990 -0.121 0.000 1.274 174 C CA 0.789 59.757 59.018 -0.083 0.000 1.713 174 C CB -1.186 26.515 27.740 -0.066 0.000 2.039 174 C HN 0.653 nan 8.230 nan 0.000 0.484 175 L N 1.980 123.069 121.223 -0.223 0.000 2.083 175 L HA -0.109 4.235 4.340 0.007 0.000 0.209 175 L C 2.627 179.319 176.870 -0.298 0.000 1.083 175 L CA 2.643 57.335 54.840 -0.247 0.000 0.752 175 L CB -0.886 40.994 42.059 -0.297 0.000 0.899 175 L HN 0.547 nan 8.230 nan 0.000 0.433 176 S N -0.600 114.821 115.700 -0.465 0.000 2.395 176 S HA -0.016 4.458 4.470 0.007 0.000 0.225 176 S C 2.187 176.828 174.600 0.068 0.000 1.027 176 S CA 0.634 58.623 58.200 -0.352 0.000 0.965 176 S CB -0.370 62.455 63.200 -0.625 0.000 0.812 176 S HN 0.406 nan 8.310 nan 0.000 0.482 177 A N 2.126 125.044 122.820 0.163 0.000 1.933 177 A HA 0.136 4.460 4.320 0.007 0.000 0.218 177 A C 2.286 179.919 177.584 0.082 0.000 1.175 177 A CA 1.354 53.499 52.037 0.180 0.000 0.628 177 A CB -0.925 18.108 19.000 0.055 0.000 0.814 177 A HN 0.545 nan 8.150 nan 0.000 0.444 178 L N -0.545 120.695 121.223 0.028 0.000 2.131 178 L HA -0.146 4.198 4.340 0.007 0.000 0.210 178 L C 2.404 179.298 176.870 0.039 0.000 1.092 178 L CA 0.784 55.636 54.840 0.021 0.000 0.759 178 L CB -0.356 41.699 42.059 -0.008 0.000 0.903 178 L HN 0.260 nan 8.230 nan 0.000 0.435 179 V N -0.314 119.624 119.914 0.039 0.000 2.515 179 V HA -0.251 3.873 4.120 0.007 0.000 0.250 179 V C 2.213 178.372 176.094 0.108 0.000 1.058 179 V CA 1.372 63.705 62.300 0.056 0.000 1.064 179 V CB -0.181 31.654 31.823 0.019 0.000 0.675 179 V HN 0.332 nan 8.190 nan 0.000 0.461 180 L N -0.310 121.007 121.223 0.157 0.000 2.068 180 L HA 0.172 4.516 4.340 0.007 0.000 0.204 180 L C 1.166 178.129 176.870 0.156 0.000 1.076 180 L CA 1.748 56.693 54.840 0.175 0.000 0.753 180 L CB -0.052 42.106 42.059 0.165 0.000 0.910 180 L HN 0.178 nan 8.230 nan 0.000 0.439 181 I N 0.793 121.436 120.570 0.123 0.000 2.316 181 I HA 0.229 4.403 4.170 0.007 0.000 0.286 181 I C -0.153 176.013 176.117 0.082 0.000 1.107 181 I CA -0.073 61.299 61.300 0.120 0.000 1.219 181 I CB 0.041 38.104 38.000 0.105 0.000 1.455 181 I HN 0.120 nan 8.210 nan 0.000 0.498 182 T N 2.623 117.227 114.554 0.083 0.000 2.868 182 T HA 0.173 4.527 4.350 0.007 0.000 0.306 182 T C -1.018 173.717 174.700 0.059 0.000 1.224 182 T CA -0.604 61.533 62.100 0.063 0.000 1.012 182 T CB 1.991 70.897 68.868 0.063 0.000 1.221 182 T HN 0.359 nan 8.240 nan 0.000 0.499 183 D N 2.292 122.720 120.400 0.047 0.000 2.450 183 D HA 0.190 4.834 4.640 0.007 0.000 0.247 183 D C -0.205 176.129 176.300 0.057 0.000 1.162 183 D CA 0.359 54.385 54.000 0.045 0.000 0.879 183 D CB 0.422 41.245 40.800 0.039 0.000 1.163 183 D HN 0.304 nan 8.370 nan 0.000 0.472 184 R N 2.476 123.010 120.500 0.057 0.000 2.750 184 R HA 0.201 4.545 4.340 0.007 0.000 0.281 184 R C 0.158 176.507 176.300 0.083 0.000 0.972 184 R CA -0.789 55.356 56.100 0.075 0.000 0.912 184 R CB 1.103 31.448 30.300 0.075 0.000 1.187 184 R HN 0.599 nan 8.270 nan 0.000 0.464 185 H N 0.541 119.620 119.070 0.014 0.000 2.964 185 H HA 0.056 4.616 4.556 0.006 0.000 0.328 185 H C 0.770 176.102 175.328 0.007 0.000 1.030 185 H CA 2.228 58.281 56.048 0.008 0.000 1.445 185 H CB 0.548 30.312 29.762 0.004 0.000 1.449 185 H HN 0.895 nan 8.280 nan 0.000 0.581 186 G N 4.627 113.147 108.800 -0.466 0.000 2.141 186 G HA2 -0.225 3.739 3.960 0.007 0.000 0.231 186 G HA3 -0.225 3.739 3.960 0.007 0.000 0.231 186 G C 0.139 174.947 174.900 -0.153 0.000 0.984 186 G CA 0.009 44.907 45.100 -0.336 0.000 0.660 186 G HN 0.601 nan 8.290 nan 0.000 0.525 187 L N 0.567 121.724 121.223 -0.110 0.000 2.367 187 L HA 0.273 4.617 4.340 0.007 0.000 0.275 187 L C 1.926 178.754 176.870 -0.070 0.000 1.129 187 L CA -0.319 54.482 54.840 -0.066 0.000 0.839 187 L CB 1.006 43.043 42.059 -0.037 0.000 1.133 187 L HN 0.256 nan 8.230 nan 0.000 0.453 188 Q N 1.696 121.457 119.800 -0.064 0.000 2.167 188 Q HA -0.075 4.269 4.340 0.007 0.000 0.202 188 Q C -0.042 175.928 176.000 -0.050 0.000 0.970 188 Q CA 1.169 56.937 55.803 -0.058 0.000 0.855 188 Q CB 0.244 28.949 28.738 -0.056 0.000 0.911 188 Q HN 0.590 nan 8.270 nan 0.000 0.438 189 E N -0.580 119.590 120.200 -0.050 0.000 4.052 189 E HA 0.116 4.470 4.350 0.007 0.000 0.219 189 E C -2.201 174.377 176.600 -0.036 0.000 1.166 189 E CA -1.395 54.979 56.400 -0.043 0.000 1.338 189 E CB 1.111 30.780 29.700 -0.050 0.000 1.212 189 E HN 0.071 nan 8.360 nan 0.000 0.432 190 P HA -0.242 nan 4.420 nan 0.000 0.217 190 P C 1.357 178.650 177.300 -0.012 0.000 1.162 190 P CA 1.259 64.349 63.100 -0.017 0.000 0.901 190 P CB 0.296 31.988 31.700 -0.013 0.000 0.793 191 R N -0.830 119.662 120.500 -0.013 0.000 2.235 191 R HA -0.028 4.316 4.340 0.007 0.000 0.213 191 R C 2.343 178.636 176.300 -0.011 0.000 1.059 191 R CA 1.047 57.141 56.100 -0.009 0.000 0.997 191 R CB -0.613 29.682 30.300 -0.009 0.000 0.884 191 R HN 0.068 nan 8.270 nan 0.000 0.462 192 R N -0.981 119.508 120.500 -0.019 0.000 2.080 192 R HA 0.015 4.359 4.340 0.007 0.000 0.222 192 R C 1.535 177.823 176.300 -0.020 0.000 1.107 192 R CA 1.022 57.108 56.100 -0.024 0.000 0.980 192 R CB -0.018 30.260 30.300 -0.037 0.000 0.879 192 R HN 0.065 nan 8.270 nan 0.000 0.439 193 V N 1.578 121.481 119.914 -0.018 0.000 2.343 193 V HA -0.226 3.898 4.120 0.007 0.000 0.247 193 V C 2.289 178.389 176.094 0.009 0.000 1.051 193 V CA 2.238 64.535 62.300 -0.004 0.000 1.036 193 V CB -0.591 31.233 31.823 0.001 0.000 0.654 193 V HN 0.499 nan 8.190 nan 0.000 0.451 194 E N 0.271 120.474 120.200 0.006 0.000 2.051 194 E HA -0.272 4.082 4.350 0.007 0.000 0.192 194 E C 2.340 178.945 176.600 0.008 0.000 0.991 194 E CA 1.621 58.026 56.400 0.009 0.000 0.799 194 E CB -0.224 29.479 29.700 0.006 0.000 0.748 194 E HN 0.597 nan 8.360 nan 0.000 0.449 195 E N 0.257 120.459 120.200 0.002 0.000 2.051 195 E HA -0.184 4.170 4.350 0.007 0.000 0.192 195 E C 2.162 178.764 176.600 0.004 0.000 0.991 195 E CA 0.892 57.294 56.400 0.002 0.000 0.799 195 E CB -0.178 29.520 29.700 -0.003 0.000 0.748 195 E HN 0.307 nan 8.360 nan 0.000 0.449 196 L N 1.914 123.139 121.223 0.004 0.000 2.012 196 L HA -0.231 4.113 4.340 0.007 0.000 0.210 196 L C 2.513 179.391 176.870 0.013 0.000 1.073 196 L CA 2.112 56.957 54.840 0.009 0.000 0.748 196 L CB -1.218 40.849 42.059 0.014 0.000 0.891 196 L HN 0.215 nan 8.230 nan 0.000 0.431 197 Q N -0.785 119.026 119.800 0.019 0.000 2.096 197 Q HA -0.263 4.081 4.340 0.007 0.000 0.204 197 Q C 1.878 177.887 176.000 0.014 0.000 0.982 197 Q CA 2.201 58.016 55.803 0.020 0.000 0.850 197 Q CB -0.061 28.692 28.738 0.025 0.000 0.901 197 Q HN 0.612 nan 8.270 nan 0.000 0.422 198 N N -0.292 118.415 118.700 0.012 0.000 2.309 198 N HA -0.070 4.674 4.740 0.007 0.000 0.182 198 N C 1.507 177.023 175.510 0.010 0.000 1.018 198 N CA 0.834 53.890 53.050 0.011 0.000 0.876 198 N CB 0.054 38.547 38.487 0.009 0.000 0.972 198 N HN 0.171 nan 8.380 nan 0.000 0.434 199 R N 0.157 120.662 120.500 0.008 0.000 2.073 199 R HA 0.101 4.445 4.340 0.007 0.000 0.229 199 R C 1.857 178.161 176.300 0.007 0.000 1.120 199 R CA 0.789 56.893 56.100 0.007 0.000 0.967 199 R CB -0.157 30.146 30.300 0.005 0.000 0.862 199 R HN 0.273 nan 8.270 nan 0.000 0.436 200 I N 0.404 120.978 120.570 0.005 0.000 2.179 200 I HA -0.234 3.940 4.170 0.007 0.000 0.242 200 I C 2.579 178.699 176.117 0.005 0.000 1.088 200 I CA 1.253 62.554 61.300 0.002 0.000 1.357 200 I CB -0.634 37.366 38.000 -0.001 0.000 1.051 200 I HN 0.173 nan 8.210 nan 0.000 0.409 201 A N 1.155 123.980 122.820 0.008 0.000 1.883 201 A HA -0.220 4.104 4.320 0.007 0.000 0.217 201 A C 2.427 180.020 177.584 0.015 0.000 1.186 201 A CA 2.391 54.434 52.037 0.010 0.000 0.624 201 A CB -0.748 18.259 19.000 0.012 0.000 0.822 201 A HN 0.544 nan 8.150 nan 0.000 0.444 202 S N -1.551 114.158 115.700 0.016 0.000 2.593 202 S HA -0.062 4.412 4.470 0.007 0.000 0.217 202 S C 1.772 176.387 174.600 0.025 0.000 0.966 202 S CA 0.742 58.954 58.200 0.019 0.000 0.914 202 S CB -1.004 62.206 63.200 0.015 0.000 0.776 202 S HN 0.869 nan 8.310 nan 0.000 0.523 203 C N 1.182 120.497 119.300 0.025 0.000 2.522 203 C HA 0.195 4.659 4.460 0.007 0.000 0.280 203 C C 2.356 177.380 174.990 0.056 0.000 1.303 203 C CA 0.509 59.547 59.018 0.034 0.000 1.709 203 C CB -1.461 26.291 27.740 0.020 0.000 2.071 203 C HN 0.598 nan 8.230 nan 0.000 0.492 204 L N 2.123 123.372 121.223 0.042 0.000 1.978 204 L HA -0.148 4.196 4.340 0.007 0.000 0.218 204 L C 2.563 179.485 176.870 0.088 0.000 1.075 204 L CA 2.390 57.269 54.840 0.065 0.000 0.767 204 L CB -1.198 40.877 42.059 0.027 0.000 0.890 204 L HN 0.294 nan 8.230 nan 0.000 0.434 205 K N -0.317 120.114 120.400 0.051 0.000 2.127 205 K HA -0.301 4.023 4.320 0.007 0.000 0.212 205 K C 2.210 178.833 176.600 0.038 0.000 1.050 205 K CA 2.371 58.680 56.287 0.038 0.000 0.929 205 K CB -0.316 32.199 32.500 0.025 0.000 0.715 205 K HN 0.642 nan 8.250 nan 0.000 0.457 206 E N -0.791 119.439 120.200 0.050 0.000 2.250 206 E HA -0.132 4.222 4.350 0.007 0.000 0.192 206 E C 1.944 178.578 176.600 0.055 0.000 0.986 206 E CA 0.347 56.772 56.400 0.042 0.000 0.849 206 E CB 0.077 29.802 29.700 0.040 0.000 0.797 206 E HN 0.362 nan 8.360 nan 0.000 0.482 207 H N 0.658 119.733 119.070 0.008 0.000 2.253 207 H HA -0.128 4.432 4.556 0.007 0.000 0.299 207 H C 2.099 177.433 175.328 0.010 0.000 1.064 207 H CA 2.800 58.854 56.048 0.010 0.000 1.264 207 H CB -0.505 29.264 29.762 0.011 0.000 1.371 207 H HN 0.059 nan 8.280 nan 0.000 0.493 208 V N -0.817 119.029 119.914 -0.112 0.000 3.026 208 V HA -0.046 4.078 4.120 0.007 0.000 0.265 208 V C 2.135 178.153 176.094 -0.126 0.000 1.121 208 V CA 1.604 63.805 62.300 -0.164 0.000 1.142 208 V CB -1.365 30.465 31.823 0.012 0.000 0.730 208 V HN 0.623 nan 8.190 nan 0.000 0.503 209 A N 0.104 122.872 122.820 -0.087 0.000 2.021 209 A HA 0.484 4.808 4.320 0.007 0.000 0.216 209 A C 2.392 179.931 177.584 -0.074 0.000 1.163 209 A CA 1.246 53.248 52.037 -0.058 0.000 0.676 209 A CB -0.551 18.434 19.000 -0.026 0.000 0.818 209 A HN 0.898 nan 8.150 nan 0.000 0.453 210 A N -0.414 122.340 122.820 -0.111 0.000 1.968 210 A HA 0.297 4.621 4.320 0.007 0.000 0.217 210 A C 1.323 178.838 177.584 -0.116 0.000 1.169 210 A CA 0.936 52.914 52.037 -0.098 0.000 0.638 210 A CB -0.535 18.412 19.000 -0.088 0.000 0.812 210 A HN 0.262 nan 8.150 nan 0.000 0.446 221 L N 3.617 124.846 121.223 0.011 0.000 2.127 221 L HA 0.055 4.399 4.340 0.007 0.000 0.211 221 L C 2.437 179.316 176.870 0.014 0.000 1.089 221 L CA 3.434 58.284 54.840 0.016 0.000 0.757 221 L CB -0.340 41.729 42.059 0.017 0.000 0.899 221 L HN 0.749 nan 8.230 nan 0.000 0.434 222 S N -0.988 114.718 115.700 0.011 0.000 2.527 222 S HA 0.033 4.507 4.470 0.007 0.000 0.222 222 S C 2.234 176.841 174.600 0.011 0.000 0.985 222 S CA 0.494 58.701 58.200 0.011 0.000 0.921 222 S CB -0.509 62.697 63.200 0.011 0.000 0.772 222 S HN 0.580 nan 8.310 nan 0.000 0.529 223 R N 0.847 121.351 120.500 0.008 0.000 2.153 223 R HA 0.395 4.739 4.340 0.007 0.000 0.218 223 R C 2.155 178.455 176.300 0.001 0.000 1.072 223 R CA 1.169 57.271 56.100 0.003 0.000 0.990 223 R CB -1.430 28.869 30.300 -0.001 0.000 0.889 223 R HN 0.461 nan 8.270 nan 0.000 0.452 224 L N 0.323 121.550 121.223 0.007 0.000 2.049 224 L HA 0.214 4.558 4.340 0.007 0.000 0.203 224 L C 2.144 179.021 176.870 0.012 0.000 1.074 224 L CA 1.516 56.360 54.840 0.008 0.000 0.749 224 L CB -0.739 41.330 42.059 0.018 0.000 0.907 224 L HN 0.331 nan 8.230 nan 0.000 0.439 225 L N -0.016 121.215 121.223 0.014 0.000 2.450 225 L HA -0.079 4.264 4.340 0.007 0.000 0.224 225 L C 2.303 179.190 176.870 0.029 0.000 1.149 225 L CA 0.781 55.631 54.840 0.017 0.000 0.816 225 L CB -0.987 41.081 42.059 0.015 0.000 0.932 225 L HN 0.461 nan 8.230 nan 0.000 0.449 226 G N -0.553 108.263 108.800 0.026 0.000 2.484 226 G HA2 -0.167 3.796 3.960 0.007 0.000 0.218 226 G HA3 -0.167 3.796 3.960 0.007 0.000 0.218 226 G C 1.693 176.628 174.900 0.058 0.000 1.130 226 G CA 0.131 45.251 45.100 0.034 0.000 0.784 226 G HN 0.153 nan 8.290 nan 0.000 0.543 227 K N 0.595 121.033 120.400 0.064 0.000 2.026 227 K HA -0.005 4.319 4.320 0.007 0.000 0.208 227 K C 2.497 179.225 176.600 0.214 0.000 1.048 227 K CA 0.504 56.875 56.287 0.139 0.000 0.929 227 K CB -0.865 31.698 32.500 0.106 0.000 0.713 227 K HN 0.350 nan 8.250 nan 0.000 0.439 228 L N 0.453 121.758 121.223 0.138 0.000 2.077 228 L HA -0.274 4.070 4.340 0.007 0.000 0.231 228 L C -0.537 176.387 176.870 0.090 0.000 1.100 228 L CA 2.178 57.079 54.840 0.102 0.000 0.819 228 L CB -2.155 39.939 42.059 0.058 0.000 0.913 228 L HN 0.175 nan 8.230 nan 0.000 0.446 229 P HA -0.107 nan 4.420 nan 0.000 0.221 229 P C 1.242 178.588 177.300 0.077 0.000 1.150 229 P CA 1.069 64.207 63.100 0.064 0.000 0.800 229 P CB -0.017 31.716 31.700 0.054 0.000 0.787 230 E N -0.271 120.007 120.200 0.130 0.000 2.077 230 E HA -0.168 4.186 4.350 0.007 0.000 0.193 230 E C 1.907 178.549 176.600 0.070 0.000 0.989 230 E CA 0.767 57.269 56.400 0.171 0.000 0.800 230 E CB -0.936 28.951 29.700 0.311 0.000 0.746 230 E HN 0.147 nan 8.360 nan 0.000 0.452 231 L N 1.447 122.682 121.223 0.019 0.000 2.042 231 L HA -0.185 4.159 4.340 0.007 0.000 0.210 231 L C 2.416 179.226 176.870 -0.099 0.000 1.076 231 L CA 1.725 56.421 54.840 -0.241 0.000 0.749 231 L CB -0.240 41.747 42.059 -0.121 0.000 0.893 231 L HN -0.113 nan 8.230 nan 0.000 0.432 232 R N -0.819 119.674 120.500 -0.012 0.000 2.081 232 R HA -0.137 4.207 4.340 0.007 0.000 0.235 232 R C 2.432 178.742 176.300 0.016 0.000 1.131 232 R CA 1.809 57.915 56.100 0.010 0.000 0.960 232 R CB -0.812 29.501 30.300 0.022 0.000 0.856 232 R HN 0.698 nan 8.270 nan 0.000 0.436 233 T N -1.317 113.249 114.554 0.021 0.000 2.821 233 T HA -0.103 4.251 4.350 0.007 0.000 0.267 233 T C 1.745 176.474 174.700 0.047 0.000 1.046 233 T CA 0.932 63.050 62.100 0.030 0.000 1.139 233 T CB -0.252 68.639 68.868 0.039 0.000 0.871 233 T HN 0.119 nan 8.240 nan 0.000 0.454 234 L N 0.798 122.046 121.223 0.043 0.000 2.191 234 L HA 0.108 4.452 4.340 0.007 0.000 0.212 234 L C 2.512 179.520 176.870 0.229 0.000 1.103 234 L CA 1.047 55.957 54.840 0.117 0.000 0.769 234 L CB -0.869 41.153 42.059 -0.061 0.000 0.908 234 L HN 0.482 nan 8.230 nan 0.000 0.438 235 C N -1.843 117.531 119.300 0.123 0.000 2.495 235 C HA -0.007 4.457 4.460 0.007 0.000 0.275 235 C C 2.498 177.501 174.990 0.021 0.000 1.392 235 C CA 0.882 59.980 59.018 0.134 0.000 1.766 235 C CB -0.971 26.831 27.740 0.103 0.000 1.933 235 C HN 0.556 nan 8.230 nan 0.000 0.519 236 T N 0.922 115.476 114.554 0.001 0.000 2.788 236 T HA -0.213 4.141 4.350 0.007 0.000 0.268 236 T C 1.768 176.411 174.700 -0.096 0.000 1.044 236 T CA 1.334 63.409 62.100 -0.042 0.000 1.139 236 T CB -0.271 68.579 68.868 -0.029 0.000 0.867 236 T HN 0.647 nan 8.240 nan 0.000 0.454 237 Q N 0.504 120.241 119.800 -0.105 0.000 2.077 237 Q HA -0.100 4.244 4.340 0.007 0.000 0.206 237 Q C 2.795 178.389 176.000 -0.676 0.000 0.989 237 Q CA 1.565 57.206 55.803 -0.269 0.000 0.853 237 Q CB -0.631 28.019 28.738 -0.147 0.000 0.907 237 Q HN 0.627 nan 8.270 nan 0.000 0.418 238 G N 1.159 109.396 108.800 -0.938 0.000 2.446 238 G HA2 -0.253 3.711 3.960 0.007 0.000 0.217 238 G HA3 -0.253 3.711 3.960 0.007 0.000 0.217 238 G C 1.436 176.093 174.900 -0.405 0.000 1.168 238 G CA 0.878 45.221 45.100 -1.262 0.000 0.771 238 G HN 0.183 nan 8.290 nan 0.000 0.551 239 L N 0.059 121.205 121.223 -0.129 0.000 2.013 239 L HA -0.239 4.105 4.340 0.007 0.000 0.212 239 L C 3.186 180.166 176.870 0.183 0.000 1.073 239 L CA 1.748 56.654 54.840 0.111 0.000 0.753 239 L CB -0.643 41.410 42.059 -0.010 0.000 0.890 239 L HN 0.278 nan 8.230 nan 0.000 0.432 240 Q N -0.678 119.131 119.800 0.014 0.000 2.112 240 Q HA -0.263 4.081 4.340 0.007 0.000 0.206 240 Q C 2.438 178.504 176.000 0.109 0.000 0.987 240 Q CA 1.420 57.265 55.803 0.070 0.000 0.858 240 Q CB -0.252 28.473 28.738 -0.021 0.000 0.905 240 Q HN 0.279 nan 8.270 nan 0.000 0.420 241 R N 1.048 121.505 120.500 -0.072 0.000 2.062 241 R HA -0.013 4.331 4.340 0.007 0.000 0.229 241 R C 2.039 178.354 176.300 0.026 0.000 1.128 241 R CA 1.090 57.157 56.100 -0.054 0.000 0.960 241 R CB -0.704 29.444 30.300 -0.253 0.000 0.855 241 R HN 0.291 nan 8.270 nan 0.000 0.432 242 I N 0.120 120.730 120.570 0.066 0.000 2.163 242 I HA -0.296 3.878 4.170 0.007 0.000 0.243 242 I C 2.132 178.246 176.117 -0.004 0.000 1.085 242 I CA 1.269 62.632 61.300 0.104 0.000 1.347 242 I CB -0.422 37.699 38.000 0.202 0.000 1.044 242 I HN 0.043 nan 8.210 nan 0.000 0.408 243 F N 1.160 121.120 119.950 0.016 0.000 2.043 243 F HA -0.377 4.156 4.527 0.010 0.000 0.297 243 F C 2.581 178.395 175.800 0.023 0.000 1.118 243 F CA 2.104 60.132 58.000 0.046 0.000 1.202 243 F CB -0.964 38.195 39.000 0.264 0.000 0.965 243 F HN 0.148 nan 8.300 nan 0.000 0.482 244 Y N 0.900 121.191 120.300 -0.016 0.000 2.040 244 Y HA -0.287 4.267 4.550 0.007 0.000 0.275 244 Y C 2.103 177.890 175.900 -0.189 0.000 1.171 244 Y CA 2.299 60.317 58.100 -0.137 0.000 1.123 244 Y CB -1.043 37.385 38.460 -0.053 0.000 0.963 244 Y HN 0.158 nan 8.280 nan 0.000 0.493 245 L N 0.199 121.113 121.223 -0.515 0.000 2.265 245 L HA -0.203 4.141 4.340 0.007 0.000 0.215 245 L C 2.598 179.253 176.870 -0.358 0.000 1.117 245 L CA 1.478 55.977 54.840 -0.567 0.000 0.782 245 L CB -0.527 41.311 42.059 -0.368 0.000 0.914 245 L HN 0.234 nan 8.230 nan 0.000 0.441 246 K N 0.072 120.282 120.400 -0.315 0.000 2.137 246 K HA -0.028 4.296 4.320 0.007 0.000 0.202 246 K C 2.122 178.532 176.600 -0.317 0.000 1.052 246 K CA 0.659 56.780 56.287 -0.278 0.000 0.961 246 K CB 0.152 32.444 32.500 -0.347 0.000 0.741 246 K HN 0.226 nan 8.250 nan 0.000 0.452 247 L N 0.715 121.672 121.223 -0.444 0.000 1.973 247 L HA -0.194 4.150 4.340 0.007 0.000 0.208 247 L C 2.400 179.103 176.870 -0.278 0.000 1.073 247 L CA 1.270 55.878 54.840 -0.387 0.000 0.746 247 L CB -0.453 41.324 42.059 -0.470 0.000 0.891 247 L HN 0.169 nan 8.230 nan 0.000 0.433 248 E N 0.711 120.702 120.200 -0.348 0.000 2.132 248 E HA -0.324 4.030 4.350 0.007 0.000 0.218 248 E C 0.300 176.764 176.600 -0.226 0.000 1.058 248 E CA 1.711 57.914 56.400 -0.328 0.000 0.882 248 E CB -0.134 29.182 29.700 -0.640 0.000 0.774 248 E HN 0.384 nan 8.360 nan 0.000 0.467 249 D N -1.889 118.375 120.400 -0.227 0.000 4.044 249 D HA -0.167 4.477 4.640 0.007 0.000 0.242 249 D C 0.011 176.252 176.300 -0.098 0.000 1.076 249 D CA 0.811 54.728 54.000 -0.138 0.000 1.171 249 D CB -1.112 39.620 40.800 -0.114 0.000 0.866 249 D HN 0.280 nan 8.370 nan 0.000 0.413 250 L N 1.069 122.244 121.223 -0.080 0.000 2.614 250 L HA 0.226 4.570 4.340 0.007 0.000 0.185 250 L C 1.119 177.982 176.870 -0.012 0.000 1.098 250 L CA 0.116 54.927 54.840 -0.048 0.000 0.852 250 L CB -0.024 42.000 42.059 -0.057 0.000 1.213 250 L HN 0.308 nan 8.230 nan 0.000 0.491 251 V N -1.551 118.379 119.914 0.028 0.000 2.539 251 V HA 0.505 4.629 4.120 0.007 0.000 0.292 251 V C -2.531 173.607 176.094 0.074 0.000 1.045 251 V CA -2.242 60.098 62.300 0.066 0.000 0.945 251 V CB 0.527 32.421 31.823 0.119 0.000 0.993 251 V HN -0.007 nan 8.190 nan 0.000 0.464 252 P HA 0.291 nan 4.420 nan 0.000 0.267 252 P C -2.562 174.656 177.300 -0.138 0.000 1.205 252 P CA -0.778 62.291 63.100 -0.051 0.000 0.765 252 P CB -0.193 31.471 31.700 -0.061 0.000 0.828 253 P HA 0.170 nan 4.420 nan 0.000 0.275 253 P C -2.509 174.503 177.300 -0.480 0.000 1.227 253 P CA -1.804 60.839 63.100 -0.761 0.000 0.781 253 P CB -0.515 30.772 31.700 -0.690 0.000 0.906 254 P HA 0.123 nan 4.420 nan 0.000 0.266 254 P C -1.998 175.163 177.300 -0.232 0.000 1.215 254 P CA -1.360 61.569 63.100 -0.285 0.000 0.763 254 P CB -0.273 31.274 31.700 -0.255 0.000 0.806 255 P HA -0.270 nan 4.420 nan 0.000 0.222 255 P C 1.422 178.659 177.300 -0.104 0.000 1.154 255 P CA 1.645 64.677 63.100 -0.114 0.000 0.874 255 P CB -0.431 31.218 31.700 -0.084 0.000 0.787 256 I N -3.239 117.256 120.570 -0.125 0.000 2.076 256 I HA -0.219 3.955 4.170 0.007 0.000 0.237 256 I C 2.133 178.164 176.117 -0.142 0.000 1.059 256 I CA 1.887 63.108 61.300 -0.132 0.000 1.317 256 I CB -1.652 36.251 38.000 -0.163 0.000 1.037 256 I HN -0.192 nan 8.210 nan 0.000 0.398 257 I N 1.073 121.529 120.570 -0.190 0.000 2.248 257 I HA -0.279 3.895 4.170 0.007 0.000 0.248 257 I C 2.329 178.426 176.117 -0.033 0.000 1.107 257 I CA 1.678 62.893 61.300 -0.142 0.000 1.373 257 I CB -1.631 36.264 38.000 -0.176 0.000 1.055 257 I HN 0.438 nan 8.210 nan 0.000 0.418 258 D N 0.791 121.138 120.400 -0.087 0.000 2.144 258 D HA -0.190 4.453 4.640 0.007 0.000 0.200 258 D C 2.186 178.542 176.300 0.094 0.000 0.978 258 D CA 0.972 54.958 54.000 -0.023 0.000 0.833 258 D CB 0.074 40.814 40.800 -0.101 0.000 0.961 258 D HN 0.234 nan 8.370 nan 0.000 0.470 259 K N 0.367 120.790 120.400 0.039 0.000 1.991 259 K HA -0.167 4.157 4.320 0.007 0.000 0.212 259 K C 2.423 179.080 176.600 0.096 0.000 1.049 259 K CA 1.071 57.392 56.287 0.057 0.000 0.932 259 K CB -0.386 32.121 32.500 0.012 0.000 0.717 259 K HN 0.145 nan 8.250 nan 0.000 0.441 260 I N 0.714 121.337 120.570 0.088 0.000 2.074 260 I HA -0.371 3.803 4.170 0.007 0.000 0.238 260 I C 2.322 178.534 176.117 0.158 0.000 1.037 260 I CA 1.926 63.300 61.300 0.123 0.000 1.301 260 I CB -0.563 37.530 38.000 0.154 0.000 1.016 260 I HN 0.213 nan 8.210 nan 0.000 0.400 261 F N 1.065 121.057 119.950 0.070 0.000 2.063 261 F HA -0.309 4.224 4.527 0.009 0.000 0.296 261 F C 1.685 177.517 175.800 0.053 0.000 1.093 261 F CA 1.517 59.561 58.000 0.073 0.000 1.229 261 F CB -0.337 38.712 39.000 0.081 0.000 0.971 261 F HN -0.014 nan 8.300 nan 0.000 0.491 262 M N 1.969 121.618 119.600 0.082 0.000 2.982 262 M HA 0.207 4.691 4.480 0.007 0.000 0.293 262 M C -0.212 176.053 176.300 -0.058 0.000 1.611 262 M CA 1.295 56.577 55.300 -0.031 0.000 1.576 262 M CB -1.271 31.372 32.600 0.072 0.000 1.555 262 M HN 0.346 nan 8.290 nan 0.000 0.485 263 D N 1.039 121.354 120.400 -0.141 0.000 3.198 263 D HA 0.435 5.079 4.640 0.007 0.000 0.237 263 D C -0.423 175.800 176.300 -0.128 0.000 1.468 263 D CA -0.403 53.544 54.000 -0.087 0.000 0.948 263 D CB -0.024 nan 40.800 nan 0.000 1.479 263 D HN 0.448 nan 8.370 nan 0.000 0.611 264 T N 0.000 114.473 114.554 -0.136 0.000 3.816 264 T HA 0.000 4.354 4.350 0.007 0.000 0.228 264 T CA 0.000 62.030 62.100 -0.117 0.000 1.349 264 T CB 0.000 68.777 68.868 -0.151 0.000 0.612 264 T HN 0.000 nan 8.240 nan 0.000 0.658