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 3n5l_1_B DATA FIRST_RESID 26 DATA SEQUENCE DQPVINFGII STESSQNLKS IWEPFLKDXS QQTGYQVKAF FAPDYAGIIQ DATA SEQUENCE GXRFDKVDIA WYGNKAAXEA VDRAHGEIFA QTVAASGAPG YWSLLIANKD DATA SEQUENCE SKIDSLEDXL ANAKSLTFGN GDPNSTSGYL VPGYYVFAKN NVDPVKAFKR DATA SEQUENCE TLNSSHEVNA LAVANKQVDV ATFNTEGXER LELTQPEKAR QLKVIWKSPL DATA SEQUENCE IPGDPLVWRN NLSDEQKNKL RDFFFKYGAN AEQKKVLADL QWSKFQASDD DATA SEQUENCE DQLLPIRQLE LFKQRTDVAN NANLGAEEKA AKLKALDEEL AKLEKRXAER DATA SEQUENCE EQ 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 26 D HA 0.000 nan 4.640 nan 0.000 0.175 26 D C 0.000 176.310 176.300 0.016 0.000 2.045 26 D CA 0.000 54.005 54.000 0.009 0.000 0.868 26 D CB 0.000 40.802 40.800 0.003 0.000 0.688 27 Q N 1.094 120.907 119.800 0.022 0.000 2.299 27 Q HA 0.539 4.880 4.340 0.001 0.000 0.246 27 Q C -2.409 173.630 176.000 0.066 0.000 0.935 27 Q CA -1.414 54.414 55.803 0.042 0.000 0.887 27 Q CB 1.176 29.937 28.738 0.038 0.000 1.223 27 Q HN 0.327 nan 8.270 nan 0.000 0.439 28 P HA 0.033 nan 4.420 nan 0.000 0.271 28 P C -1.082 176.261 177.300 0.073 0.000 1.218 28 P CA -0.228 62.927 63.100 0.093 0.000 0.780 28 P CB 0.548 32.330 31.700 0.137 0.000 0.901 29 V N 3.937 123.847 119.914 -0.007 0.000 2.472 29 V HA 0.298 4.419 4.120 0.001 0.000 0.290 29 V C 0.286 176.323 176.094 -0.096 0.000 1.037 29 V CA -0.502 61.787 62.300 -0.019 0.000 0.908 29 V CB 1.252 33.073 31.823 -0.003 0.000 0.985 29 V HN 0.383 nan 8.190 nan 0.000 0.454 30 I N 4.371 124.895 120.570 -0.077 0.000 2.355 30 I HA 0.365 4.535 4.170 0.001 0.000 0.288 30 I C -0.155 175.956 176.117 -0.009 0.000 0.999 30 I CA -0.466 60.773 61.300 -0.101 0.000 1.163 30 I CB 1.581 39.522 38.000 -0.097 0.000 1.316 30 I HN 0.586 nan 8.210 nan 0.000 0.454 31 N N 6.504 125.187 118.700 -0.029 0.000 2.420 31 N HA 0.180 4.921 4.740 0.001 0.000 0.249 31 N C -0.868 174.636 175.510 -0.010 0.000 1.033 31 N CA -0.170 52.888 53.050 0.014 0.000 0.944 31 N CB 1.218 39.702 38.487 -0.005 0.000 1.113 31 N HN 0.328 nan 8.380 nan 0.000 0.502 32 F N 1.651 121.559 119.950 -0.070 0.000 2.334 32 F HA 0.407 4.935 4.527 0.002 0.000 0.367 32 F C 0.903 176.601 175.800 -0.171 0.000 1.115 32 F CA -0.959 56.988 58.000 -0.088 0.000 1.116 32 F CB 0.629 39.615 39.000 -0.023 0.000 1.230 32 F HN 0.353 nan 8.300 nan 0.000 0.484 33 G N 6.750 115.447 108.800 -0.172 0.000 2.403 33 G HA2 0.479 4.439 3.960 0.001 0.000 0.259 33 G HA3 0.479 4.439 3.960 0.001 0.000 0.259 33 G C -0.848 173.992 174.900 -0.100 0.000 1.244 33 G CA -0.415 44.594 45.100 -0.153 0.000 0.849 33 G HN 0.658 nan 8.290 nan 0.000 0.532 34 I N 3.204 123.704 120.570 -0.118 0.000 2.468 34 I HA 0.217 4.388 4.170 0.001 0.000 0.284 34 I C 0.413 176.587 176.117 0.096 0.000 1.038 34 I CA -0.770 60.485 61.300 -0.076 0.000 1.083 34 I CB 1.765 39.494 38.000 -0.452 0.000 1.223 34 I HN 0.535 nan 8.210 nan 0.000 0.443 35 I N 2.433 123.001 120.570 -0.004 0.000 2.892 35 I HA 0.134 4.305 4.170 0.001 0.000 0.287 35 I C 1.102 177.293 176.117 0.123 0.000 1.205 35 I CA 0.004 61.200 61.300 -0.173 0.000 1.409 35 I CB 0.674 38.131 38.000 -0.904 0.000 1.367 35 I HN 0.678 nan 8.210 nan 0.000 0.597 36 S N 1.449 117.300 115.700 0.253 0.000 3.544 36 S HA 0.027 4.498 4.470 0.001 0.000 0.227 36 S C 1.260 176.110 174.600 0.417 0.000 1.387 36 S CA -0.111 58.298 58.200 0.347 0.000 1.182 36 S CB -1.131 62.255 63.200 0.310 0.000 1.243 36 S HN 0.917 nan 8.310 nan 0.000 0.467 37 T N -1.359 113.461 114.554 0.444 0.000 2.915 37 T HA 0.079 4.430 4.350 0.001 0.000 0.269 37 T C 0.406 175.346 174.700 0.399 0.000 1.071 37 T CA 0.564 62.970 62.100 0.509 0.000 1.132 37 T CB -0.252 68.959 68.868 0.571 0.000 0.878 37 T HN 0.667 nan 8.240 nan 0.000 0.479 38 E N 0.582 120.969 120.200 0.313 0.000 2.456 38 E HA 0.486 4.836 4.350 0.001 0.000 0.276 38 E C -0.836 175.842 176.600 0.130 0.000 0.981 38 E CA -0.962 55.568 56.400 0.217 0.000 0.814 38 E CB 1.694 31.516 29.700 0.203 0.000 1.382 38 E HN 0.282 nan 8.360 nan 0.000 0.459 39 S N -0.094 115.645 115.700 0.064 0.000 2.566 39 S HA -0.055 4.416 4.470 0.001 0.000 0.280 39 S C 1.244 175.770 174.600 -0.124 0.000 1.343 39 S CA 0.205 58.391 58.200 -0.022 0.000 1.036 39 S CB 0.964 64.147 63.200 -0.027 0.000 0.866 39 S HN 0.668 nan 8.310 nan 0.000 0.526 40 S N 1.611 117.124 115.700 -0.312 0.000 2.387 40 S HA -0.317 4.154 4.470 0.001 0.000 0.230 40 S C 1.939 176.279 174.600 -0.432 0.000 1.035 40 S CA 1.301 59.050 58.200 -0.752 0.000 1.014 40 S CB -0.979 61.582 63.200 -1.064 0.000 0.836 40 S HN 0.962 nan 8.310 nan 0.000 0.466 41 Q N 1.614 121.285 119.800 -0.216 0.000 2.119 41 Q HA -0.158 4.183 4.340 0.001 0.000 0.201 41 Q C 1.625 177.603 176.000 -0.036 0.000 0.972 41 Q CA 1.633 57.375 55.803 -0.101 0.000 0.847 41 Q CB -0.518 28.184 28.738 -0.060 0.000 0.903 41 Q HN 0.486 nan 8.270 nan 0.000 0.433 42 N N 1.055 119.743 118.700 -0.019 0.000 2.106 42 N HA -0.050 4.691 4.740 0.001 0.000 0.188 42 N C 1.879 177.442 175.510 0.088 0.000 1.029 42 N CA 1.284 54.356 53.050 0.036 0.000 0.848 42 N CB -0.275 38.246 38.487 0.057 0.000 1.007 42 N HN 0.228 nan 8.380 nan 0.000 0.423 43 L N 0.929 122.218 121.223 0.109 0.000 2.017 43 L HA -0.158 4.182 4.340 0.001 0.000 0.208 43 L C 2.141 179.238 176.870 0.378 0.000 1.073 43 L CA 1.225 56.245 54.840 0.300 0.000 0.745 43 L CB -0.352 41.893 42.059 0.311 0.000 0.894 43 L HN 0.162 nan 8.230 nan 0.000 0.432 44 K N 0.044 120.588 120.400 0.239 0.000 2.074 44 K HA -0.222 4.099 4.320 0.001 0.000 0.209 44 K C 2.351 179.072 176.600 0.200 0.000 1.048 44 K CA 1.950 58.400 56.287 0.271 0.000 0.926 44 K CB -0.286 32.308 32.500 0.156 0.000 0.713 44 K HN 0.435 nan 8.250 nan 0.000 0.444 45 S N 1.315 117.090 115.700 0.124 0.000 2.382 45 S HA -0.152 4.319 4.470 0.001 0.000 0.228 45 S C 2.035 176.662 174.600 0.046 0.000 1.027 45 S CA 1.434 59.676 58.200 0.070 0.000 0.991 45 S CB -0.661 62.561 63.200 0.038 0.000 0.823 45 S HN 0.504 nan 8.310 nan 0.000 0.469 46 I N -4.456 116.138 120.570 0.040 0.000 3.462 46 I HA 0.385 4.555 4.170 0.001 0.000 0.290 46 I C 2.009 178.022 176.117 -0.174 0.000 1.236 46 I CA -0.154 61.081 61.300 -0.108 0.000 1.418 46 I CB -0.377 37.482 38.000 -0.235 0.000 1.102 46 I HN 0.169 nan 8.210 nan 0.000 0.441 47 W N 2.287 123.578 121.300 -0.014 0.000 2.525 47 W HA 0.115 4.775 4.660 0.000 0.000 0.288 47 W C 2.460 179.013 176.519 0.055 0.000 1.200 47 W CA 0.642 57.999 57.345 0.019 0.000 1.349 47 W CB -0.061 29.424 29.460 0.042 0.000 1.102 47 W HN 0.026 nan 8.180 nan 0.000 0.558 48 E N -0.071 120.288 120.200 0.265 0.000 2.130 48 E HA -0.229 4.122 4.350 0.001 0.000 0.196 48 E C -0.625 176.040 176.600 0.108 0.000 0.998 48 E CA 1.475 57.975 56.400 0.166 0.000 0.806 48 E CB -1.309 28.473 29.700 0.136 0.000 0.738 48 E HN 0.169 nan 8.360 nan 0.000 0.459 49 P HA -0.155 nan 4.420 nan 0.000 0.217 49 P C 1.070 178.453 177.300 0.139 0.000 1.150 49 P CA 0.887 64.044 63.100 0.095 0.000 0.832 49 P CB -0.018 31.727 31.700 0.076 0.000 0.787 50 F N 0.285 120.216 119.950 -0.033 0.000 2.113 50 F HA -0.091 4.436 4.527 0.000 0.000 0.297 50 F C 1.927 177.680 175.800 -0.079 0.000 1.103 50 F CA 1.332 59.291 58.000 -0.068 0.000 1.248 50 F CB -0.995 37.874 39.000 -0.218 0.000 0.999 50 F HN -0.273 nan 8.300 nan 0.000 0.475 51 L N 0.239 121.371 121.223 -0.152 0.000 2.083 51 L HA -0.223 4.118 4.340 0.001 0.000 0.209 51 L C 2.546 179.285 176.870 -0.218 0.000 1.083 51 L CA 1.736 56.416 54.840 -0.266 0.000 0.752 51 L CB -0.882 41.124 42.059 -0.088 0.000 0.899 51 L HN 0.157 nan 8.230 nan 0.000 0.433 52 K N 0.358 120.700 120.400 -0.095 0.000 2.002 52 K HA -0.142 4.178 4.320 0.001 0.000 0.209 52 K C 0.597 177.145 176.600 -0.087 0.000 1.048 52 K CA 1.165 57.416 56.287 -0.060 0.000 0.930 52 K CB 0.013 32.514 32.500 0.002 0.000 0.714 52 K HN 0.160 nan 8.250 nan 0.000 0.438 56 Q N 1.487 121.214 119.800 -0.121 0.000 2.084 56 Q HA -0.098 4.243 4.340 0.001 0.000 0.202 56 Q C 1.855 177.816 176.000 -0.065 0.000 0.978 56 Q CA 2.067 57.830 55.803 -0.066 0.000 0.844 56 Q CB -0.507 28.221 28.738 -0.018 0.000 0.898 56 Q HN 0.587 nan 8.270 nan 0.000 0.426 57 Q N -0.129 119.629 119.800 -0.071 0.000 2.096 57 Q HA -0.017 4.324 4.340 0.001 0.000 0.197 57 Q C 2.403 178.350 176.000 -0.089 0.000 0.964 57 Q CA 2.238 58.039 55.803 -0.004 0.000 0.838 57 Q CB -0.680 28.176 28.738 0.197 0.000 0.906 57 Q HN 0.876 nan 8.270 nan 0.000 0.444 58 T N -3.332 111.098 114.554 -0.208 0.000 3.043 58 T HA 0.193 4.544 4.350 0.001 0.000 0.263 58 T C 1.413 175.816 174.700 -0.495 0.000 1.094 58 T CA 0.913 62.833 62.100 -0.300 0.000 1.127 58 T CB 0.080 68.806 68.868 -0.237 0.000 0.905 58 T HN 0.414 nan 8.240 nan 0.000 0.490 59 G N 0.578 109.179 108.800 -0.332 0.000 2.148 59 G HA2 -0.238 3.723 3.960 0.001 0.000 0.254 59 G HA3 -0.238 3.723 3.960 0.001 0.000 0.254 59 G C -0.211 174.509 174.900 -0.301 0.000 0.981 59 G CA 0.309 45.228 45.100 -0.302 0.000 0.670 59 G HN 0.622 nan 8.290 nan 0.000 0.528 60 Y N -0.334 119.912 120.300 -0.089 0.000 2.376 60 Y HA 0.580 5.131 4.550 0.001 0.000 0.325 60 Y C 0.800 176.653 175.900 -0.077 0.000 1.199 60 Y CA -1.216 56.837 58.100 -0.078 0.000 1.206 60 Y CB 1.019 39.428 38.460 -0.086 0.000 1.229 60 Y HN 0.162 nan 8.280 nan 0.000 0.480 61 Q N 2.133 122.008 119.800 0.125 0.000 2.423 61 Q HA 0.365 4.705 4.340 0.001 0.000 0.235 61 Q C -1.429 174.595 176.000 0.041 0.000 1.100 61 Q CA -0.348 55.486 55.803 0.050 0.000 0.908 61 Q CB 0.245 29.005 28.738 0.038 0.000 1.312 61 Q HN 0.564 nan 8.270 nan 0.000 0.497 62 V N 5.278 125.201 119.914 0.015 0.000 2.455 62 V HA 0.216 4.336 4.120 0.001 0.000 0.273 62 V C -0.086 176.020 176.094 0.020 0.000 1.045 62 V CA -0.077 62.231 62.300 0.013 0.000 0.976 62 V CB 0.822 32.620 31.823 -0.042 0.000 0.993 62 V HN 0.646 nan 8.190 nan 0.000 0.475 63 K N 3.722 124.149 120.400 0.045 0.000 2.292 63 K HA 0.730 5.050 4.320 0.001 0.000 0.257 63 K C -0.056 176.566 176.600 0.037 0.000 0.940 63 K CA -0.515 55.796 56.287 0.041 0.000 0.811 63 K CB 2.218 34.747 32.500 0.049 0.000 1.120 63 K HN 0.763 nan 8.250 nan 0.000 0.428 64 A N 2.733 125.532 122.820 -0.035 0.000 2.498 64 A HA 0.189 4.510 4.320 0.001 0.000 0.239 64 A C -0.848 176.576 177.584 -0.267 0.000 1.068 64 A CA 0.268 52.156 52.037 -0.249 0.000 0.766 64 A CB -0.126 18.602 19.000 -0.454 0.000 1.003 64 A HN 0.665 nan 8.150 nan 0.000 0.497 65 F N 2.819 122.466 119.950 -0.504 0.000 2.499 65 F HA 0.693 5.220 4.527 0.001 0.000 0.333 65 F C -1.317 174.219 175.800 -0.441 0.000 1.138 65 F CA -1.166 56.633 58.000 -0.335 0.000 0.945 65 F CB 0.934 39.836 39.000 -0.162 0.000 1.181 65 F HN 0.459 nan 8.300 nan 0.000 0.435 66 F N 3.835 123.696 119.950 -0.148 0.000 2.541 66 F HA 0.898 5.426 4.527 0.002 0.000 0.331 66 F C 0.086 175.819 175.800 -0.111 0.000 1.057 66 F CA -0.747 57.226 58.000 -0.045 0.000 0.975 66 F CB 1.760 40.729 39.000 -0.052 0.000 1.246 66 F HN 0.596 nan 8.300 nan 0.000 0.484 67 A N 0.959 123.928 122.820 0.248 0.000 2.609 67 A HA 0.682 5.003 4.320 0.001 0.000 0.291 67 A C -2.411 175.265 177.584 0.154 0.000 1.096 67 A CA -1.257 50.875 52.037 0.158 0.000 0.684 67 A CB 0.880 20.015 19.000 0.225 0.000 1.282 67 A HN 0.480 nan 8.150 nan 0.000 0.412 68 P HA 0.031 nan 4.420 nan 0.000 0.220 68 P C -0.256 177.107 177.300 0.105 0.000 1.148 68 P CA 1.880 65.030 63.100 0.082 0.000 0.803 68 P CB 0.036 31.765 31.700 0.049 0.000 0.782 69 D N -4.334 116.150 120.400 0.141 0.000 2.610 69 D HA 0.060 4.701 4.640 0.001 0.000 0.271 69 D C 0.351 176.829 176.300 0.297 0.000 1.174 69 D CA -0.908 53.185 54.000 0.156 0.000 0.949 69 D CB -0.136 40.690 40.800 0.043 0.000 1.430 69 D HN -0.235 nan 8.370 nan 0.000 0.467 70 Y N 0.051 120.382 120.300 0.052 0.000 2.293 70 Y HA 0.119 4.669 4.550 0.001 0.000 0.291 70 Y C 2.606 178.557 175.900 0.084 0.000 1.137 70 Y CA 1.111 59.257 58.100 0.076 0.000 1.202 70 Y CB -1.347 37.136 38.460 0.039 0.000 0.990 70 Y HN 0.624 nan 8.280 nan 0.000 0.537 71 A N 0.252 123.191 122.820 0.197 0.000 1.978 71 A HA -0.157 4.164 4.320 0.001 0.000 0.220 71 A C 2.680 180.356 177.584 0.153 0.000 1.170 71 A CA 1.800 53.911 52.037 0.124 0.000 0.636 71 A CB -1.368 17.668 19.000 0.061 0.000 0.810 71 A HN 0.451 nan 8.150 nan 0.000 0.448 72 G N -0.115 108.796 108.800 0.186 0.000 2.432 72 G HA2 -0.118 3.842 3.960 0.001 0.000 0.219 72 G HA3 -0.118 3.842 3.960 0.001 0.000 0.219 72 G C 1.335 176.411 174.900 0.294 0.000 1.135 72 G CA 1.098 46.335 45.100 0.229 0.000 0.767 72 G HN 0.401 nan 8.290 nan 0.000 0.550 73 I N 0.943 121.673 120.570 0.266 0.000 2.233 73 I HA -0.012 4.159 4.170 0.001 0.000 0.243 73 I C 2.789 178.991 176.117 0.142 0.000 1.093 73 I CA 0.605 62.016 61.300 0.186 0.000 1.380 73 I CB -1.125 36.959 38.000 0.141 0.000 1.067 73 I HN 0.164 nan 8.210 nan 0.000 0.413 74 I N 0.560 121.250 120.570 0.200 0.000 2.127 74 I HA -0.305 3.865 4.170 0.001 0.000 0.241 74 I C 2.695 178.835 176.117 0.038 0.000 1.075 74 I CA 1.299 62.656 61.300 0.093 0.000 1.334 74 I CB -0.470 37.529 38.000 -0.001 0.000 1.040 74 I HN 0.255 nan 8.210 nan 0.000 0.405 75 Q N 0.958 120.813 119.800 0.092 0.000 2.119 75 Q HA -0.009 4.332 4.340 0.001 0.000 0.201 75 Q C 1.439 177.558 176.000 0.198 0.000 0.972 75 Q CA 1.019 56.916 55.803 0.157 0.000 0.847 75 Q CB -0.862 28.003 28.738 0.212 0.000 0.903 75 Q HN 0.553 nan 8.270 nan 0.000 0.433 79 F N 3.188 123.158 119.950 0.032 0.000 2.684 79 F HA 0.336 4.864 4.527 0.001 0.000 0.298 79 F C -0.090 175.724 175.800 0.024 0.000 1.120 79 F CA -0.158 57.869 58.000 0.046 0.000 1.332 79 F CB 0.870 39.889 39.000 0.031 0.000 0.986 79 F HN 0.001 nan 8.300 nan 0.000 0.524 80 D N -0.109 120.350 120.400 0.099 0.000 2.945 80 D HA -0.236 4.404 4.640 0.001 0.000 0.225 80 D C 1.107 177.404 176.300 -0.005 0.000 1.158 80 D CA 0.783 54.809 54.000 0.043 0.000 0.805 80 D CB -1.055 39.791 40.800 0.076 0.000 1.098 80 D HN 0.386 nan 8.370 nan 0.000 0.426 81 K N -0.517 119.863 120.400 -0.033 0.000 2.379 81 K HA 0.169 4.490 4.320 0.001 0.000 0.194 81 K C 0.546 176.951 176.600 -0.326 0.000 1.031 81 K CA 0.406 56.645 56.287 -0.080 0.000 1.037 81 K CB 1.178 33.698 32.500 0.034 0.000 0.824 81 K HN -0.007 nan 8.250 nan 0.000 0.516 82 V N 1.636 121.305 119.914 -0.408 0.000 2.588 82 V HA 0.098 4.218 4.120 0.001 0.000 0.304 82 V C -0.182 175.740 176.094 -0.287 0.000 1.042 82 V CA -0.627 61.378 62.300 -0.491 0.000 0.877 82 V CB 1.875 33.299 31.823 -0.665 0.000 0.996 82 V HN 0.058 nan 8.190 nan 0.000 0.425 83 D N 2.746 123.001 120.400 -0.241 0.000 2.323 83 D HA 0.279 4.920 4.640 0.001 0.000 0.218 83 D C 0.289 176.492 176.300 -0.161 0.000 0.973 83 D CA 0.962 54.853 54.000 -0.182 0.000 0.890 83 D CB 1.642 42.337 40.800 -0.176 0.000 1.011 83 D HN 0.455 nan 8.370 nan 0.000 0.499 84 I N -0.260 120.147 120.570 -0.272 0.000 2.752 84 I HA 0.530 4.701 4.170 0.001 0.000 0.295 84 I C -2.063 173.613 176.117 -0.735 0.000 1.219 84 I CA -0.742 60.348 61.300 -0.350 0.000 1.030 84 I CB 2.145 39.991 38.000 -0.256 0.000 1.259 84 I HN -0.120 nan 8.210 nan 0.000 0.423 85 A N 5.211 127.610 122.820 -0.703 0.000 2.515 85 A HA 0.560 4.881 4.320 0.001 0.000 0.298 85 A C -2.241 175.028 177.584 -0.525 0.000 1.059 85 A CA -0.436 51.105 52.037 -0.826 0.000 0.698 85 A CB 1.148 19.446 19.000 -1.171 0.000 1.289 85 A HN 0.804 nan 8.150 nan 0.000 0.404 86 W N 2.767 123.857 121.300 -0.350 0.000 2.331 86 W HA 0.690 5.351 4.660 0.001 0.000 0.306 86 W C -1.941 174.455 176.519 -0.205 0.000 1.162 86 W CA -0.197 57.124 57.345 -0.040 0.000 1.232 86 W CB 0.307 30.013 29.460 0.409 0.000 1.235 86 W HN 0.544 nan 8.180 nan 0.000 0.479 87 Y N 3.880 123.885 120.300 -0.492 0.000 2.570 87 Y HA 0.660 5.210 4.550 0.001 0.000 0.345 87 Y C 1.005 176.519 175.900 -0.643 0.000 1.014 87 Y CA -0.930 56.806 58.100 -0.607 0.000 1.063 87 Y CB 1.553 39.817 38.460 -0.326 0.000 1.272 87 Y HN 0.573 nan 8.280 nan 0.000 0.477 88 G N 0.821 109.416 108.800 -0.342 0.000 2.616 88 G HA2 0.041 4.001 3.960 0.001 0.000 0.268 88 G HA3 0.041 4.001 3.960 0.001 0.000 0.268 88 G C 0.604 175.498 174.900 -0.011 0.000 1.213 88 G CA -0.475 44.560 45.100 -0.108 0.000 0.926 88 G HN 0.742 nan 8.290 nan 0.000 0.523 89 N N -0.399 118.338 118.700 0.062 0.000 2.120 89 N HA -0.121 4.620 4.740 0.001 0.000 0.188 89 N C 2.064 177.568 175.510 -0.010 0.000 1.024 89 N CA 1.165 54.229 53.050 0.024 0.000 0.852 89 N CB -0.059 38.460 38.487 0.053 0.000 1.003 89 N HN 0.604 nan 8.380 nan 0.000 0.424 90 K N 1.109 121.534 120.400 0.041 0.000 2.057 90 K HA -0.044 4.276 4.320 0.001 0.000 0.207 90 K C 1.995 178.559 176.600 -0.060 0.000 1.049 90 K CA 1.270 57.567 56.287 0.017 0.000 0.931 90 K CB -0.056 32.493 32.500 0.082 0.000 0.714 90 K HN 0.059 nan 8.250 nan 0.000 0.440 91 A N 1.250 124.033 122.820 -0.062 0.000 1.930 91 A HA 0.068 4.388 4.320 0.001 0.000 0.217 91 A C 1.353 178.568 177.584 -0.615 0.000 1.175 91 A CA 1.215 53.107 52.037 -0.241 0.000 0.627 91 A CB -0.728 18.202 19.000 -0.117 0.000 0.815 91 A HN 0.509 nan 8.150 nan 0.000 0.443 95 A N 1.758 124.378 122.820 -0.333 0.000 1.898 95 A HA -0.048 4.273 4.320 0.001 0.000 0.216 95 A C 2.349 179.822 177.584 -0.185 0.000 1.181 95 A CA 1.812 53.664 52.037 -0.309 0.000 0.620 95 A CB -0.576 18.117 19.000 -0.511 0.000 0.819 95 A HN 0.055 nan 8.150 nan 0.000 0.442 96 V N 0.682 120.499 119.914 -0.162 0.000 2.343 96 V HA -0.229 3.892 4.120 0.001 0.000 0.247 96 V C 1.978 178.031 176.094 -0.068 0.000 1.051 96 V CA 2.366 64.612 62.300 -0.090 0.000 1.036 96 V CB -0.706 31.069 31.823 -0.081 0.000 0.654 96 V HN 0.505 nan 8.190 nan 0.000 0.451 97 D N -0.513 119.837 120.400 -0.083 0.000 2.249 97 D HA -0.007 4.634 4.640 0.001 0.000 0.205 97 D C 2.256 178.523 176.300 -0.055 0.000 0.962 97 D CA 0.906 54.870 54.000 -0.061 0.000 0.860 97 D CB 0.010 40.772 40.800 -0.063 0.000 0.955 97 D HN 0.426 nan 8.370 nan 0.000 0.505 98 R N -0.637 119.818 120.500 -0.075 0.000 2.469 98 R HA 0.417 4.757 4.340 0.001 0.000 0.250 98 R C 0.759 177.008 176.300 -0.086 0.000 0.909 98 R CA 0.234 56.292 56.100 -0.070 0.000 1.050 98 R CB 1.116 31.374 30.300 -0.071 0.000 1.256 98 R HN -0.051 nan 8.270 nan 0.000 0.550 99 A N 1.333 124.082 122.820 -0.118 0.000 2.610 99 A HA 0.126 4.447 4.320 0.001 0.000 0.291 99 A C -0.019 177.314 177.584 -0.418 0.000 1.116 99 A CA -0.415 51.488 52.037 -0.223 0.000 0.963 99 A CB -0.463 18.397 19.000 -0.233 0.000 1.220 99 A HN 0.531 nan 8.150 nan 0.000 0.530 100 H N -1.890 117.134 119.070 -0.077 0.000 2.594 100 H HA -0.201 4.356 4.556 0.001 0.000 0.316 100 H C 0.182 175.512 175.328 0.004 0.000 1.107 100 H CA 0.648 56.670 56.048 -0.043 0.000 1.133 100 H CB -2.082 27.647 29.762 -0.055 0.000 1.459 100 H HN 0.679 nan 8.280 nan 0.000 0.411 101 G N -0.196 108.570 108.800 -0.058 0.000 2.504 101 G HA2 0.459 4.420 3.960 0.001 0.000 0.288 101 G HA3 0.459 4.420 3.960 0.001 0.000 0.288 101 G C -0.716 174.215 174.900 0.052 0.000 1.182 101 G CA -0.220 44.874 45.100 -0.010 0.000 0.894 101 G HN 0.503 nan 8.290 nan 0.000 0.521 102 E N 0.231 120.482 120.200 0.085 0.000 2.290 102 E HA 0.317 4.667 4.350 0.001 0.000 0.274 102 E C -0.738 175.772 176.600 -0.150 0.000 0.889 102 E CA -0.709 55.707 56.400 0.025 0.000 0.760 102 E CB 1.901 31.710 29.700 0.183 0.000 1.206 102 E HN 0.366 nan 8.360 nan 0.000 0.419 103 I N 5.673 126.149 120.570 -0.157 0.000 2.496 103 I HA 0.097 4.268 4.170 0.001 0.000 0.285 103 I C 0.525 176.457 176.117 -0.309 0.000 1.080 103 I CA 0.110 61.258 61.300 -0.253 0.000 1.404 103 I CB 0.330 38.218 38.000 -0.185 0.000 1.403 103 I HN 0.599 nan 8.210 nan 0.000 0.539 104 F N 4.450 124.034 119.950 -0.609 0.000 2.784 104 F HA 0.748 5.275 4.527 0.001 0.000 0.323 104 F C 0.312 175.973 175.800 -0.231 0.000 1.085 104 F CA -0.345 57.309 58.000 -0.576 0.000 1.196 104 F CB 0.104 38.321 39.000 -1.307 0.000 1.053 104 F HN 0.315 nan 8.300 nan 0.000 0.578 105 A N 0.655 122.904 122.820 -0.953 0.000 2.602 105 A HA 0.705 5.026 4.320 0.001 0.000 0.290 105 A C -1.648 175.696 177.584 -0.400 0.000 1.114 105 A CA -0.633 51.074 52.037 -0.550 0.000 0.683 105 A CB 1.545 19.991 19.000 -0.923 0.000 1.281 105 A HN 0.360 nan 8.150 nan 0.000 0.416 106 Q N 0.104 119.810 119.800 -0.158 0.000 2.359 106 Q HA 0.602 4.942 4.340 0.001 0.000 0.274 106 Q C -0.590 175.366 176.000 -0.073 0.000 1.074 106 Q CA -0.433 55.297 55.803 -0.122 0.000 0.810 106 Q CB 2.041 30.726 28.738 -0.088 0.000 1.342 106 Q HN 1.018 nan 8.270 nan 0.000 0.427 107 T N -0.848 113.603 114.554 -0.173 0.000 2.904 107 T HA 0.587 4.938 4.350 0.001 0.000 0.290 107 T C -0.172 174.361 174.700 -0.277 0.000 1.018 107 T CA -0.514 61.320 62.100 -0.443 0.000 1.075 107 T CB 1.066 69.355 68.868 -0.965 0.000 0.986 107 T HN 0.279 nan 8.240 nan 0.000 0.523 108 V N 1.761 121.497 119.914 -0.297 0.000 2.588 108 V HA 0.677 4.798 4.120 0.001 0.000 0.304 108 V C 0.656 176.746 176.094 -0.007 0.000 1.042 108 V CA -1.330 60.904 62.300 -0.109 0.000 0.877 108 V CB 1.361 33.131 31.823 -0.088 0.000 0.996 108 V HN 1.350 nan 8.190 nan 0.000 0.425 109 A N 3.266 126.120 122.820 0.056 0.000 2.531 109 A HA 0.530 4.851 4.320 0.001 0.000 0.236 109 A C 1.621 179.247 177.584 0.071 0.000 1.062 109 A CA 0.536 52.641 52.037 0.114 0.000 0.760 109 A CB 0.320 19.374 19.000 0.089 0.000 0.995 109 A HN 1.541 nan 8.150 nan 0.000 0.501 110 A N 2.081 124.940 122.820 0.066 0.000 1.986 110 A HA -0.129 4.191 4.320 0.001 0.000 0.220 110 A C 2.350 179.942 177.584 0.014 0.000 1.171 110 A CA 2.445 54.490 52.037 0.014 0.000 0.640 110 A CB -0.959 18.023 19.000 -0.030 0.000 0.811 110 A HN 1.784 nan 8.150 nan 0.000 0.451 111 S N -2.013 113.707 115.700 0.033 0.000 2.515 111 S HA 0.308 4.779 4.470 0.001 0.000 0.231 111 S C 1.599 176.223 174.600 0.040 0.000 0.987 111 S CA 1.209 59.433 58.200 0.039 0.000 0.936 111 S CB -0.432 62.809 63.200 0.069 0.000 0.766 111 S HN 1.980 nan 8.310 nan 0.000 0.528 112 G N 0.911 109.732 108.800 0.035 0.000 2.179 112 G HA2 -0.158 3.803 3.960 0.001 0.000 0.260 112 G HA3 -0.158 3.803 3.960 0.001 0.000 0.260 112 G C 0.345 175.269 174.900 0.041 0.000 0.977 112 G CA 0.055 45.172 45.100 0.029 0.000 0.641 112 G HN 1.399 nan 8.290 nan 0.000 0.533 113 A N 0.995 123.857 122.820 0.069 0.000 2.561 113 A HA 0.521 4.842 4.320 0.001 0.000 0.234 113 A C 0.086 177.679 177.584 0.015 0.000 1.055 113 A CA 0.326 52.415 52.037 0.086 0.000 0.756 113 A CB 0.322 19.420 19.000 0.163 0.000 0.986 113 A HN 0.272 nan 8.150 nan 0.000 0.505 114 P HA 0.189 nan 4.420 nan 0.000 0.245 114 P C 0.596 177.825 177.300 -0.117 0.000 1.212 114 P CA 1.302 64.372 63.100 -0.050 0.000 0.774 114 P CB 0.133 31.813 31.700 -0.033 0.000 0.999 115 G N -0.561 108.114 108.800 -0.208 0.000 2.356 115 G HA2 0.396 4.356 3.960 0.001 0.000 0.281 115 G HA3 0.396 4.356 3.960 0.001 0.000 0.281 115 G C -2.007 172.620 174.900 -0.455 0.000 1.246 115 G CA -0.558 44.390 45.100 -0.253 0.000 0.889 115 G HN 0.152 nan 8.290 nan 0.000 0.486 116 Y N -1.970 117.891 120.300 -0.733 0.000 2.705 116 Y HA 0.913 5.464 4.550 0.001 0.000 0.332 116 Y C -1.513 173.909 175.900 -0.797 0.000 1.157 116 Y CA -2.659 55.004 58.100 -0.728 0.000 1.091 116 Y CB 1.240 39.591 38.460 -0.182 0.000 1.301 116 Y HN 0.659 nan 8.280 nan 0.000 0.488 117 W N 0.742 121.975 121.300 -0.112 0.000 2.915 117 W HA 0.519 5.179 4.660 0.001 0.000 0.337 117 W C -0.502 175.948 176.519 -0.115 0.000 1.102 117 W CA -1.011 56.203 57.345 -0.219 0.000 1.224 117 W CB 2.406 31.767 29.460 -0.165 0.000 1.416 117 W HN 0.705 nan 8.180 nan 0.000 0.503 118 S N 2.014 117.770 115.700 0.093 0.000 2.580 118 S HA 0.702 5.173 4.470 0.001 0.000 0.274 118 S C -0.610 174.115 174.600 0.208 0.000 1.329 118 S CA -0.026 58.303 58.200 0.214 0.000 1.036 118 S CB 0.362 63.755 63.200 0.322 0.000 0.919 118 S HN 0.379 nan 8.310 nan 0.000 0.515 119 L N 3.710 125.128 121.223 0.326 0.000 2.388 119 L HA 0.565 4.906 4.340 0.001 0.000 0.264 119 L C -0.934 176.242 176.870 0.509 0.000 0.998 119 L CA -0.790 54.258 54.840 0.347 0.000 0.817 119 L CB 1.804 44.034 42.059 0.286 0.000 1.338 119 L HN 0.523 nan 8.230 nan 0.000 0.414 120 L N 3.912 125.461 121.223 0.543 0.000 2.295 120 L HA 0.596 4.937 4.340 0.001 0.000 0.285 120 L C -0.392 176.671 176.870 0.320 0.000 1.035 120 L CA -0.541 54.552 54.840 0.423 0.000 0.806 120 L CB 1.590 43.858 42.059 0.348 0.000 1.214 120 L HN 0.489 nan 8.230 nan 0.000 0.426 121 I N 0.539 121.275 120.570 0.277 0.000 2.530 121 I HA 0.952 5.123 4.170 0.001 0.000 0.297 121 I C -0.397 175.807 176.117 0.145 0.000 1.011 121 I CA -0.565 60.855 61.300 0.200 0.000 1.107 121 I CB 2.025 40.133 38.000 0.180 0.000 1.285 121 I HN 0.569 nan 8.210 nan 0.000 0.436 122 A N 3.974 126.861 122.820 0.113 0.000 2.435 122 A HA 0.519 4.840 4.320 0.001 0.000 0.296 122 A C -0.936 176.685 177.584 0.061 0.000 1.147 122 A CA -0.878 51.210 52.037 0.085 0.000 0.775 122 A CB 1.464 20.516 19.000 0.087 0.000 1.340 122 A HN 0.832 nan 8.150 nan 0.000 0.427 123 N N 0.125 118.852 118.700 0.047 0.000 2.520 123 N HA 0.024 4.765 4.740 0.001 0.000 0.273 123 N C 1.042 176.574 175.510 0.038 0.000 1.155 123 N CA 0.204 53.275 53.050 0.035 0.000 0.967 123 N CB 1.184 39.686 38.487 0.026 0.000 1.092 123 N HN 0.726 nan 8.380 nan 0.000 0.457 124 K N 2.295 122.715 120.400 0.034 0.000 2.281 124 K HA -0.123 4.197 4.320 0.001 0.000 0.203 124 K C 0.105 176.721 176.600 0.028 0.000 1.046 124 K CA 1.364 57.671 56.287 0.032 0.000 0.938 124 K CB 0.179 32.697 32.500 0.029 0.000 0.737 124 K HN 0.389 nan 8.250 nan 0.000 0.458 125 D N 1.402 121.817 120.400 0.025 0.000 2.347 125 D HA -0.055 4.586 4.640 0.001 0.000 0.215 125 D C 0.809 177.124 176.300 0.024 0.000 0.976 125 D CA 0.720 54.734 54.000 0.022 0.000 0.884 125 D CB 0.188 41.000 40.800 0.019 0.000 0.915 125 D HN 0.409 nan 8.370 nan 0.000 0.526 126 S N -0.229 115.488 115.700 0.030 0.000 2.669 126 S HA 0.222 4.693 4.470 0.001 0.000 0.270 126 S C 0.865 175.485 174.600 0.033 0.000 1.225 126 S CA -0.640 57.579 58.200 0.033 0.000 0.991 126 S CB 1.875 65.099 63.200 0.040 0.000 0.987 126 S HN -0.144 nan 8.310 nan 0.000 0.552 127 K N 0.320 120.739 120.400 0.032 0.000 2.444 127 K HA 0.246 4.566 4.320 0.001 0.000 0.193 127 K C -0.365 176.256 176.600 0.036 0.000 1.024 127 K CA 0.200 56.505 56.287 0.030 0.000 1.077 127 K CB -0.382 32.134 32.500 0.025 0.000 0.833 127 K HN 0.590 nan 8.250 nan 0.000 0.517 128 I N 2.426 123.023 120.570 0.045 0.000 2.329 128 I HA -0.033 4.138 4.170 0.001 0.000 0.295 128 I C 0.192 176.342 176.117 0.054 0.000 1.109 128 I CA 0.223 61.555 61.300 0.053 0.000 1.297 128 I CB 0.538 38.580 38.000 0.070 0.000 1.433 128 I HN 0.002 nan 8.210 nan 0.000 0.509 129 D N 3.320 123.748 120.400 0.047 0.000 2.469 129 D HA 0.108 4.749 4.640 0.001 0.000 0.213 129 D C 0.368 176.700 176.300 0.053 0.000 1.135 129 D CA 0.344 54.372 54.000 0.047 0.000 0.834 129 D CB 0.664 41.485 40.800 0.035 0.000 1.009 129 D HN 0.568 nan 8.370 nan 0.000 0.507 130 S N -0.830 114.903 115.700 0.055 0.000 2.656 130 S HA 0.257 4.727 4.470 0.001 0.000 0.273 130 S C 0.479 175.111 174.600 0.053 0.000 1.168 130 S CA -0.732 57.505 58.200 0.061 0.000 0.817 130 S CB 1.690 64.916 63.200 0.042 0.000 1.146 130 S HN -0.113 nan 8.310 nan 0.000 0.475 131 L N 1.316 122.572 121.223 0.055 0.000 2.042 131 L HA 0.028 4.369 4.340 0.001 0.000 0.210 131 L C 2.549 179.387 176.870 -0.053 0.000 1.076 131 L CA 2.368 57.193 54.840 -0.025 0.000 0.749 131 L CB -0.951 41.072 42.059 -0.059 0.000 0.893 131 L HN 0.976 nan 8.230 nan 0.000 0.432 132 E N -0.244 119.939 120.200 -0.028 0.000 2.077 132 E HA -0.158 4.193 4.350 0.001 0.000 0.193 132 E C 0.411 176.996 176.600 -0.025 0.000 0.989 132 E CA 0.687 57.065 56.400 -0.036 0.000 0.800 132 E CB -0.219 29.468 29.700 -0.022 0.000 0.746 132 E HN 0.547 nan 8.360 nan 0.000 0.452 136 A N 0.645 123.418 122.820 -0.079 0.000 1.940 136 A HA -0.124 4.197 4.320 0.001 0.000 0.219 136 A C 1.513 179.063 177.584 -0.057 0.000 1.176 136 A CA 2.096 54.096 52.037 -0.062 0.000 0.631 136 A CB -0.431 18.547 19.000 -0.038 0.000 0.814 136 A HN 0.540 nan 8.150 nan 0.000 0.446 137 N N -0.468 118.209 118.700 -0.037 0.000 2.235 137 N HA 0.264 5.005 4.740 0.001 0.000 0.209 137 N C 1.434 176.939 175.510 -0.009 0.000 1.122 137 N CA 0.715 53.758 53.050 -0.011 0.000 0.845 137 N CB 0.221 38.722 38.487 0.024 0.000 1.004 137 N HN 0.448 nan 8.380 nan 0.000 0.499 138 A N 1.591 124.345 122.820 -0.110 0.000 1.927 138 A HA -0.286 4.035 4.320 0.001 0.000 0.220 138 A C 2.352 179.886 177.584 -0.083 0.000 1.185 138 A CA 2.213 54.093 52.037 -0.263 0.000 0.639 138 A CB -0.553 17.974 19.000 -0.788 0.000 0.820 138 A HN 0.397 nan 8.150 nan 0.000 0.451 139 K N -1.019 119.333 120.400 -0.081 0.000 2.280 139 K HA 0.002 4.323 4.320 0.001 0.000 0.202 139 K C 1.577 178.203 176.600 0.044 0.000 1.047 139 K CA 1.738 58.013 56.287 -0.020 0.000 0.942 139 K CB -1.170 31.310 32.500 -0.033 0.000 0.739 139 K HN 0.469 nan 8.250 nan 0.000 0.457 140 S N 0.213 115.949 115.700 0.060 0.000 2.556 140 S HA 0.385 4.855 4.470 0.001 0.000 0.216 140 S C 0.275 174.944 174.600 0.115 0.000 0.970 140 S CA -0.347 57.897 58.200 0.073 0.000 0.912 140 S CB -0.345 62.886 63.200 0.052 0.000 0.790 140 S HN 0.362 nan 8.310 nan 0.000 0.504 141 L N 1.071 122.411 121.223 0.196 0.000 2.330 141 L HA 0.501 4.841 4.340 0.001 0.000 0.271 141 L C -0.169 176.844 176.870 0.238 0.000 1.013 141 L CA -0.570 54.409 54.840 0.232 0.000 0.816 141 L CB 1.612 43.859 42.059 0.314 0.000 1.287 141 L HN -0.151 nan 8.230 nan 0.000 0.435 142 T N 1.821 116.448 114.554 0.121 0.000 2.749 142 T HA 0.395 4.745 4.350 0.001 0.000 0.287 142 T C -0.877 173.810 174.700 -0.021 0.000 0.970 142 T CA -0.127 62.005 62.100 0.053 0.000 0.980 142 T CB 0.568 69.453 68.868 0.028 0.000 0.924 142 T HN 0.230 nan 8.240 nan 0.000 0.456 143 F N 2.954 122.676 119.950 -0.380 0.000 2.444 143 F HA 0.640 5.168 4.527 0.001 0.000 0.342 143 F C 0.363 175.979 175.800 -0.306 0.000 1.121 143 F CA -1.613 56.037 58.000 -0.583 0.000 0.997 143 F CB 1.061 39.187 39.000 -1.457 0.000 1.130 143 F HN 0.567 nan 8.300 nan 0.000 0.454 144 G N 5.759 114.197 108.800 -0.603 0.000 2.663 144 G HA2 0.132 4.092 3.960 0.001 0.000 0.320 144 G HA3 0.132 4.092 3.960 0.001 0.000 0.320 144 G C -0.311 174.000 174.900 -0.982 0.000 0.937 144 G CA -0.517 44.223 45.100 -0.600 0.000 1.332 144 G HN 0.635 nan 8.290 nan 0.000 0.461 145 N N 1.340 119.329 118.700 -1.185 0.000 2.381 145 N HA 0.474 5.215 4.740 0.001 0.000 0.254 145 N C 0.976 176.327 175.510 -0.266 0.000 1.264 145 N CA 0.167 52.737 53.050 -0.801 0.000 0.942 145 N CB 1.216 39.404 38.487 -0.498 0.000 1.190 145 N HN 0.375 nan 8.380 nan 0.000 0.495 146 G N -0.390 108.388 108.800 -0.035 0.000 2.537 146 G HA2 0.082 4.043 3.960 0.001 0.000 0.297 146 G HA3 0.082 4.043 3.960 0.001 0.000 0.297 146 G C -0.565 174.299 174.900 -0.059 0.000 1.310 146 G CA -0.416 44.663 45.100 -0.035 0.000 1.027 146 G HN 0.628 nan 8.290 nan 0.000 0.505 147 D N 0.330 120.582 120.400 -0.246 0.000 2.487 147 D HA 0.015 4.655 4.640 0.001 0.000 0.243 147 D C -0.955 175.129 176.300 -0.359 0.000 1.154 147 D CA -1.213 52.563 54.000 -0.372 0.000 0.876 147 D CB 1.650 42.001 40.800 -0.748 0.000 1.161 147 D HN -0.020 nan 8.370 nan 0.000 0.478 148 P HA -0.099 nan 4.420 nan 0.000 0.225 148 P C 0.422 177.379 177.300 -0.571 0.000 1.148 148 P CA 0.687 63.247 63.100 -0.900 0.000 0.779 148 P CB 0.359 31.647 31.700 -0.686 0.000 0.780 149 N N -0.486 118.021 118.700 -0.321 0.000 2.276 149 N HA 0.030 4.770 4.740 0.001 0.000 0.212 149 N C 0.221 175.755 175.510 0.040 0.000 1.127 149 N CA 0.236 53.221 53.050 -0.108 0.000 0.834 149 N CB 0.185 38.673 38.487 0.001 0.000 1.014 149 N HN 0.060 nan 8.380 nan 0.000 0.491 150 S N -0.286 115.380 115.700 -0.056 0.000 2.499 150 S HA 0.236 4.707 4.470 0.001 0.000 0.279 150 S C 1.326 176.095 174.600 0.281 0.000 1.219 150 S CA -0.491 57.798 58.200 0.148 0.000 1.062 150 S CB 1.003 64.186 63.200 -0.027 0.000 0.978 150 S HN 0.164 nan 8.310 nan 0.000 0.489 151 T N 3.676 118.434 114.554 0.341 0.000 2.639 151 T HA -0.119 4.232 4.350 0.001 0.000 0.261 151 T C 2.137 177.048 174.700 0.351 0.000 1.053 151 T CA 1.762 64.046 62.100 0.306 0.000 1.158 151 T CB -0.724 68.314 68.868 0.284 0.000 0.863 151 T HN 0.821 nan 8.240 nan 0.000 0.413 152 S N 1.248 117.209 115.700 0.435 0.000 2.436 152 S HA 0.114 4.585 4.470 0.001 0.000 0.228 152 S C 2.286 177.198 174.600 0.519 0.000 1.014 152 S CA 0.800 59.265 58.200 0.441 0.000 0.950 152 S CB -0.718 62.760 63.200 0.464 0.000 0.784 152 S HN 0.540 nan 8.310 nan 0.000 0.504 153 G N -1.237 107.894 108.800 0.550 0.000 2.683 153 G HA2 0.213 4.174 3.960 0.001 0.000 0.213 153 G HA3 0.213 4.174 3.960 0.001 0.000 0.213 153 G C 0.908 176.026 174.900 0.364 0.000 1.142 153 G CA 0.512 45.870 45.100 0.430 0.000 0.793 153 G HN 0.559 nan 8.290 nan 0.000 0.534 154 Y N -1.486 118.945 120.300 0.218 0.000 3.260 154 Y HA 0.301 4.852 4.550 0.001 0.000 0.202 154 Y C 1.985 178.017 175.900 0.221 0.000 0.962 154 Y CA -0.069 58.140 58.100 0.182 0.000 1.582 154 Y CB -0.197 38.308 38.460 0.075 0.000 1.478 154 Y HN -0.035 nan 8.280 nan 0.000 0.384 155 L N 0.311 121.790 121.223 0.426 0.000 1.994 155 L HA -0.069 4.272 4.340 0.001 0.000 0.208 155 L C 1.920 178.965 176.870 0.291 0.000 1.071 155 L CA 2.085 57.118 54.840 0.322 0.000 0.745 155 L CB -1.066 41.151 42.059 0.263 0.000 0.892 155 L HN 0.213 nan 8.230 nan 0.000 0.431 156 V N 1.262 121.384 119.914 0.346 0.000 2.237 156 V HA -0.153 3.968 4.120 0.001 0.000 0.245 156 V C -0.246 176.155 176.094 0.511 0.000 1.046 156 V CA 2.336 64.918 62.300 0.470 0.000 1.007 156 V CB -1.981 30.112 31.823 0.451 0.000 0.638 156 V HN 0.415 nan 8.190 nan 0.000 0.445 157 P HA -0.090 nan 4.420 nan 0.000 0.217 157 P C 1.796 179.172 177.300 0.126 0.000 1.151 157 P CA 1.915 65.102 63.100 0.144 0.000 0.828 157 P CB -0.324 31.494 31.700 0.196 0.000 0.788 158 G N -0.775 108.153 108.800 0.214 0.000 2.469 158 G HA2 -0.311 3.650 3.960 0.001 0.000 0.220 158 G HA3 -0.311 3.650 3.960 0.001 0.000 0.220 158 G C 1.618 176.625 174.900 0.178 0.000 1.136 158 G CA 0.804 46.008 45.100 0.174 0.000 0.759 158 G HN 0.237 nan 8.290 nan 0.000 0.562 159 Y N -0.103 120.209 120.300 0.021 0.000 2.163 159 Y HA 0.134 4.685 4.550 0.001 0.000 0.288 159 Y C 2.580 178.392 175.900 -0.146 0.000 1.112 159 Y CA 0.826 58.867 58.100 -0.099 0.000 1.104 159 Y CB -0.337 37.978 38.460 -0.242 0.000 1.016 159 Y HN 0.190 nan 8.280 nan 0.000 0.497 160 Y N -0.960 119.299 120.300 -0.069 0.000 2.314 160 Y HA -0.097 4.453 4.550 0.001 0.000 0.293 160 Y C 2.349 178.021 175.900 -0.380 0.000 1.129 160 Y CA 1.468 59.452 58.100 -0.192 0.000 1.201 160 Y CB -0.443 38.171 38.460 0.256 0.000 0.999 160 Y HN 0.002 nan 8.280 nan 0.000 0.541 161 V N -1.896 117.744 119.914 -0.458 0.000 2.490 161 V HA -0.121 3.999 4.120 0.001 0.000 0.238 161 V C 1.666 177.350 176.094 -0.683 0.000 1.056 161 V CA 1.203 63.004 62.300 -0.831 0.000 1.075 161 V CB -0.567 30.421 31.823 -1.390 0.000 0.746 161 V HN 0.109 nan 8.190 nan 0.000 0.479 162 F N 1.026 120.836 119.950 -0.232 0.000 2.123 162 F HA 0.168 4.695 4.527 0.001 0.000 0.289 162 F C 2.490 178.197 175.800 -0.155 0.000 1.099 162 F CA 1.226 59.119 58.000 -0.178 0.000 1.234 162 F CB -1.297 37.623 39.000 -0.133 0.000 1.034 162 F HN 0.056 nan 8.300 nan 0.000 0.479 163 A N 0.133 122.968 122.820 0.026 0.000 1.877 163 A HA -0.164 4.157 4.320 0.001 0.000 0.216 163 A C 2.288 179.794 177.584 -0.130 0.000 1.186 163 A CA 1.490 53.515 52.037 -0.019 0.000 0.620 163 A CB -0.599 18.439 19.000 0.063 0.000 0.822 163 A HN 0.169 nan 8.150 nan 0.000 0.443 164 K N -0.121 120.102 120.400 -0.296 0.000 2.147 164 K HA -0.076 4.245 4.320 0.001 0.000 0.205 164 K C 0.745 177.240 176.600 -0.176 0.000 1.049 164 K CA 1.123 57.230 56.287 -0.301 0.000 0.936 164 K CB -0.233 32.024 32.500 -0.405 0.000 0.722 164 K HN 0.460 nan 8.250 nan 0.000 0.446 165 N N 1.212 119.813 118.700 -0.166 0.000 2.270 165 N HA -0.072 4.669 4.740 0.001 0.000 0.198 165 N C -0.172 175.287 175.510 -0.084 0.000 1.117 165 N CA 0.049 53.022 53.050 -0.130 0.000 0.845 165 N CB 0.026 38.409 38.487 -0.174 0.000 0.980 165 N HN 0.102 nan 8.380 nan 0.000 0.486 166 N N 0.738 119.400 118.700 -0.062 0.000 2.705 166 N HA -0.177 4.564 4.740 0.001 0.000 0.255 166 N C -1.561 173.934 175.510 -0.024 0.000 1.008 166 N CA 0.300 53.330 53.050 -0.033 0.000 0.742 166 N CB -1.213 37.252 38.487 -0.037 0.000 0.906 166 N HN -0.081 nan 8.380 nan 0.000 0.541 167 V N 1.096 121.019 119.914 0.014 0.000 2.483 167 V HA 0.280 4.401 4.120 0.001 0.000 0.297 167 V C -0.121 175.998 176.094 0.043 0.000 1.027 167 V CA -0.978 61.336 62.300 0.023 0.000 0.855 167 V CB 1.776 33.629 31.823 0.051 0.000 0.995 167 V HN 0.300 nan 8.190 nan 0.000 0.424 168 D N 7.801 128.172 120.400 -0.048 0.000 2.347 168 D HA 0.318 4.959 4.640 0.001 0.000 0.235 168 D C -1.297 174.906 176.300 -0.163 0.000 1.149 168 D CA -2.129 51.819 54.000 -0.086 0.000 0.850 168 D CB 2.236 43.007 40.800 -0.048 0.000 1.061 168 D HN 0.205 nan 8.370 nan 0.000 0.487 169 P HA -0.172 nan 4.420 nan 0.000 0.215 169 P C 1.611 178.963 177.300 0.087 0.000 1.153 169 P CA 0.571 63.529 63.100 -0.237 0.000 0.853 169 P CB 0.311 31.639 31.700 -0.620 0.000 0.788 170 V N 0.463 120.387 119.914 0.017 0.000 2.469 170 V HA -0.213 3.908 4.120 0.001 0.000 0.251 170 V C 2.376 178.502 176.094 0.053 0.000 1.064 170 V CA 1.954 64.289 62.300 0.059 0.000 1.066 170 V CB -1.114 30.729 31.823 0.033 0.000 0.667 170 V HN 0.217 nan 8.190 nan 0.000 0.461 171 K N -0.398 120.008 120.400 0.009 0.000 2.308 171 K HA 0.258 4.579 4.320 0.001 0.000 0.197 171 K C 2.161 178.739 176.600 -0.037 0.000 1.049 171 K CA 0.878 57.161 56.287 -0.006 0.000 0.991 171 K CB 0.004 32.490 32.500 -0.023 0.000 0.836 171 K HN 0.415 nan 8.250 nan 0.000 0.500 172 A N 1.025 123.784 122.820 -0.103 0.000 1.975 172 A HA 0.096 4.416 4.320 0.001 0.000 0.215 172 A C 0.597 178.003 177.584 -0.298 0.000 1.170 172 A CA 0.601 52.489 52.037 -0.250 0.000 0.656 172 A CB -0.143 18.608 19.000 -0.416 0.000 0.821 172 A HN 0.051 nan 8.150 nan 0.000 0.449 173 F N -0.609 119.330 119.950 -0.017 0.000 2.370 173 F HA 0.393 4.921 4.527 0.002 0.000 0.324 173 F C 1.432 177.246 175.800 0.023 0.000 1.116 173 F CA -0.314 57.695 58.000 0.015 0.000 1.123 173 F CB 1.008 40.046 39.000 0.064 0.000 1.238 173 F HN 0.013 nan 8.300 nan 0.000 0.536 174 K N 0.541 121.094 120.400 0.255 0.000 2.063 174 K HA -0.105 4.216 4.320 0.001 0.000 0.208 174 K C -0.041 176.639 176.600 0.134 0.000 1.048 174 K CA 1.423 57.797 56.287 0.145 0.000 0.928 174 K CB 0.225 32.798 32.500 0.122 0.000 0.713 174 K HN 0.712 nan 8.250 nan 0.000 0.442 175 R N -1.320 119.281 120.500 0.168 0.000 2.690 175 R HA 0.255 4.595 4.340 0.001 0.000 0.269 175 R C -1.682 174.682 176.300 0.107 0.000 1.037 175 R CA -0.768 55.401 56.100 0.116 0.000 0.877 175 R CB 1.305 31.640 30.300 0.060 0.000 1.255 175 R HN 0.010 nan 8.270 nan 0.000 0.467 176 T N -0.030 114.563 114.554 0.065 0.000 2.881 176 T HA 0.636 4.987 4.350 0.001 0.000 0.290 176 T C -0.699 173.961 174.700 -0.067 0.000 1.000 176 T CA -0.840 61.261 62.100 0.002 0.000 0.978 176 T CB 1.467 70.389 68.868 0.089 0.000 0.997 176 T HN 0.270 nan 8.240 nan 0.000 0.443 177 L N 2.350 123.476 121.223 -0.163 0.000 2.304 177 L HA 0.646 4.987 4.340 0.001 0.000 0.268 177 L C 0.060 176.816 176.870 -0.189 0.000 1.010 177 L CA -0.804 53.948 54.840 -0.147 0.000 0.813 177 L CB 1.625 43.599 42.059 -0.143 0.000 1.315 177 L HN 0.737 nan 8.230 nan 0.000 0.445 178 N N 0.184 118.805 118.700 -0.131 0.000 2.410 178 N HA 0.644 5.384 4.740 0.001 0.000 0.287 178 N C -1.489 173.951 175.510 -0.116 0.000 1.044 178 N CA -0.269 52.705 53.050 -0.125 0.000 0.881 178 N CB 2.166 40.605 38.487 -0.080 0.000 1.405 178 N HN 0.542 nan 8.380 nan 0.000 0.490 179 S N -0.190 115.431 115.700 -0.131 0.000 2.625 179 S HA 0.428 4.899 4.470 0.001 0.000 0.271 179 S C -0.191 174.337 174.600 -0.121 0.000 1.161 179 S CA -0.831 57.306 58.200 -0.104 0.000 0.820 179 S CB 1.442 64.588 63.200 -0.088 0.000 1.137 179 S HN 0.585 nan 8.310 nan 0.000 0.470 180 S N 0.655 116.311 115.700 -0.073 0.000 2.608 180 S HA 0.240 4.711 4.470 0.001 0.000 0.261 180 S C 0.892 175.501 174.600 0.015 0.000 1.314 180 S CA -0.131 58.036 58.200 -0.056 0.000 0.992 180 S CB -0.037 63.202 63.200 0.066 0.000 0.935 180 S HN 0.723 nan 8.310 nan 0.000 0.564 181 H N 0.807 120.015 119.070 0.230 0.000 2.289 181 H HA -0.117 4.440 4.556 0.001 0.000 0.296 181 H C 2.132 177.633 175.328 0.289 0.000 1.091 181 H CA 2.321 58.594 56.048 0.375 0.000 1.274 181 H CB -0.569 29.493 29.762 0.500 0.000 1.364 181 H HN 0.914 nan 8.280 nan 0.000 0.490 182 E N 0.591 121.018 120.200 0.379 0.000 2.058 182 E HA -0.127 4.224 4.350 0.001 0.000 0.194 182 E C 2.401 179.037 176.600 0.059 0.000 0.997 182 E CA 1.251 57.781 56.400 0.216 0.000 0.801 182 E CB 0.144 29.964 29.700 0.200 0.000 0.746 182 E HN 0.111 nan 8.360 nan 0.000 0.450 183 V N 1.972 121.917 119.914 0.052 0.000 2.287 183 V HA -0.286 3.835 4.120 0.001 0.000 0.248 183 V C 2.159 178.224 176.094 -0.048 0.000 1.053 183 V CA 1.919 64.218 62.300 -0.003 0.000 1.027 183 V CB -0.688 31.132 31.823 -0.005 0.000 0.646 183 V HN 0.316 nan 8.190 nan 0.000 0.447 184 N N 0.483 119.151 118.700 -0.054 0.000 2.069 184 N HA -0.158 4.582 4.740 0.001 0.000 0.191 184 N C 1.885 177.278 175.510 -0.195 0.000 1.031 184 N CA 1.856 54.846 53.050 -0.100 0.000 0.852 184 N CB -0.557 37.902 38.487 -0.047 0.000 1.018 184 N HN 0.502 nan 8.380 nan 0.000 0.423 185 A N 1.019 123.618 122.820 -0.368 0.000 1.898 185 A HA -0.034 4.287 4.320 0.001 0.000 0.216 185 A C 2.423 179.853 177.584 -0.258 0.000 1.181 185 A CA 0.894 52.588 52.037 -0.573 0.000 0.620 185 A CB -0.692 17.614 19.000 -1.157 0.000 0.819 185 A HN 0.229 nan 8.150 nan 0.000 0.442 186 L N -0.870 120.259 121.223 -0.157 0.000 2.093 186 L HA -0.156 4.185 4.340 0.001 0.000 0.208 186 L C 3.053 179.884 176.870 -0.066 0.000 1.085 186 L CA 0.922 55.715 54.840 -0.079 0.000 0.755 186 L CB -0.503 41.532 42.059 -0.041 0.000 0.904 186 L HN 0.440 nan 8.230 nan 0.000 0.435 187 A N -0.406 122.369 122.820 -0.074 0.000 1.972 187 A HA -0.120 4.201 4.320 0.001 0.000 0.219 187 A C 2.303 179.857 177.584 -0.050 0.000 1.169 187 A CA 1.540 53.543 52.037 -0.057 0.000 0.635 187 A CB -0.605 18.357 19.000 -0.063 0.000 0.810 187 A HN 0.207 nan 8.150 nan 0.000 0.446 188 V N -0.346 119.529 119.914 -0.065 0.000 2.323 188 V HA -0.171 3.949 4.120 0.001 0.000 0.244 188 V C 3.044 179.122 176.094 -0.028 0.000 1.041 188 V CA 1.739 64.015 62.300 -0.041 0.000 1.025 188 V CB -1.197 30.599 31.823 -0.046 0.000 0.656 188 V HN 0.586 nan 8.190 nan 0.000 0.451 189 A N 0.480 123.275 122.820 -0.041 0.000 1.908 189 A HA -0.199 4.122 4.320 0.001 0.000 0.218 189 A C 1.816 179.392 177.584 -0.013 0.000 1.181 189 A CA 1.973 53.997 52.037 -0.022 0.000 0.627 189 A CB -0.545 18.440 19.000 -0.025 0.000 0.818 189 A HN 0.587 nan 8.150 nan 0.000 0.445 190 N N -0.231 118.458 118.700 -0.018 0.000 2.314 190 N HA 0.062 4.803 4.740 0.001 0.000 0.200 190 N C -0.395 175.111 175.510 -0.008 0.000 1.135 190 N CA 0.377 53.421 53.050 -0.011 0.000 0.835 190 N CB 0.099 38.578 38.487 -0.013 0.000 0.989 190 N HN 0.490 nan 8.380 nan 0.000 0.478 191 K N -0.323 120.073 120.400 -0.006 0.000 3.209 191 K HA -0.284 4.036 4.320 0.001 0.000 0.289 191 K C 1.011 177.610 176.600 -0.002 0.000 1.191 191 K CA 0.628 56.915 56.287 0.000 0.000 0.851 191 K CB -1.253 31.250 32.500 0.005 0.000 1.242 191 K HN 0.383 nan 8.250 nan 0.000 0.480 192 Q N 1.145 120.939 119.800 -0.010 0.000 2.137 192 Q HA -0.042 4.299 4.340 0.001 0.000 0.198 192 Q C 0.737 176.729 176.000 -0.013 0.000 0.960 192 Q CA 1.408 57.204 55.803 -0.013 0.000 0.847 192 Q CB 0.519 29.244 28.738 -0.021 0.000 0.915 192 Q HN 0.366 nan 8.270 nan 0.000 0.448 193 V N -2.344 117.560 119.914 -0.017 0.000 2.914 193 V HA 0.327 4.447 4.120 0.001 0.000 0.314 193 V C -0.078 176.021 176.094 0.008 0.000 1.084 193 V CA -0.806 61.485 62.300 -0.016 0.000 0.963 193 V CB 1.990 33.783 31.823 -0.051 0.000 1.025 193 V HN 0.027 nan 8.190 nan 0.000 0.432 194 D N 1.356 121.774 120.400 0.030 0.000 2.183 194 D HA 0.103 4.744 4.640 0.001 0.000 0.205 194 D C 0.674 177.019 176.300 0.075 0.000 0.962 194 D CA 1.963 55.996 54.000 0.055 0.000 0.849 194 D CB 0.935 41.782 40.800 0.078 0.000 0.978 194 D HN 0.740 nan 8.370 nan 0.000 0.488 195 V N -2.482 117.490 119.914 0.098 0.000 2.971 195 V HA 0.891 5.012 4.120 0.001 0.000 0.309 195 V C -0.987 175.233 176.094 0.210 0.000 1.130 195 V CA -1.165 61.232 62.300 0.161 0.000 0.964 195 V CB 1.919 33.853 31.823 0.185 0.000 1.029 195 V HN 0.095 nan 8.190 nan 0.000 0.427 196 A N 1.607 124.562 122.820 0.224 0.000 2.609 196 A HA 0.953 5.274 4.320 0.001 0.000 0.291 196 A C -0.198 177.566 177.584 0.299 0.000 1.096 196 A CA -0.104 52.030 52.037 0.162 0.000 0.684 196 A CB 1.572 20.569 19.000 -0.005 0.000 1.282 196 A HN 1.958 nan 8.150 nan 0.000 0.412 197 T N -1.218 113.503 114.554 0.278 0.000 2.904 197 T HA 0.731 5.082 4.350 0.001 0.000 0.290 197 T C -0.358 174.652 174.700 0.517 0.000 1.018 197 T CA -0.035 62.313 62.100 0.413 0.000 1.075 197 T CB 0.822 69.930 68.868 0.400 0.000 0.986 197 T HN 1.426 nan 8.240 nan 0.000 0.523 198 F N 1.019 121.188 119.950 0.365 0.000 3.306 198 F HA 0.594 5.121 4.527 0.001 0.000 0.326 198 F C -1.758 174.170 175.800 0.213 0.000 1.169 198 F CA -1.139 57.057 58.000 0.328 0.000 0.883 198 F CB 1.184 40.322 39.000 0.230 0.000 1.505 198 F HN 1.127 nan 8.300 nan 0.000 0.504 199 N N -2.280 116.187 118.700 -0.388 0.000 2.823 199 N HA 0.302 5.043 4.740 0.001 0.000 0.251 199 N C -0.508 174.777 175.510 -0.375 0.000 1.392 199 N CA -0.047 52.871 53.050 -0.220 0.000 0.864 199 N CB 1.454 39.889 38.487 -0.085 0.000 1.481 199 N HN 0.527 nan 8.380 nan 0.000 0.508 200 T N -2.713 111.843 114.554 0.003 0.000 2.951 200 T HA -0.034 4.317 4.350 0.001 0.000 0.268 200 T C 0.896 175.580 174.700 -0.027 0.000 1.073 200 T CA 1.239 63.361 62.100 0.037 0.000 1.134 200 T CB -0.430 68.620 68.868 0.303 0.000 0.884 200 T HN 0.608 nan 8.240 nan 0.000 0.479 201 E N 1.373 121.547 120.200 -0.044 0.000 2.072 201 E HA 0.153 4.503 4.350 0.001 0.000 0.190 201 E C 1.678 178.199 176.600 -0.130 0.000 0.982 201 E CA 0.399 56.752 56.400 -0.078 0.000 0.803 201 E CB -0.459 29.173 29.700 -0.113 0.000 0.755 201 E HN 0.660 nan 8.360 nan 0.000 0.453 205 R N 1.019 121.535 120.500 0.027 0.000 2.096 205 R HA -0.073 4.268 4.340 0.001 0.000 0.235 205 R C 2.325 178.677 176.300 0.088 0.000 1.127 205 R CA 1.146 57.272 56.100 0.043 0.000 0.968 205 R CB -0.508 29.827 30.300 0.058 0.000 0.861 205 R HN 0.253 nan 8.270 nan 0.000 0.440 206 L N 1.703 123.019 121.223 0.153 0.000 2.093 206 L HA -0.107 4.233 4.340 0.001 0.000 0.208 206 L C 1.859 178.794 176.870 0.108 0.000 1.085 206 L CA 1.727 56.667 54.840 0.166 0.000 0.755 206 L CB -0.377 41.845 42.059 0.271 0.000 0.904 206 L HN 0.124 nan 8.230 nan 0.000 0.435 207 E N -0.982 119.276 120.200 0.097 0.000 2.118 207 E HA -0.256 4.094 4.350 0.001 0.000 0.195 207 E C 2.023 178.647 176.600 0.040 0.000 0.992 207 E CA 1.334 57.772 56.400 0.064 0.000 0.804 207 E CB -0.239 29.494 29.700 0.054 0.000 0.741 207 E HN 0.348 nan 8.360 nan 0.000 0.458 208 L N 0.671 121.913 121.223 0.032 0.000 2.044 208 L HA -0.117 4.223 4.340 0.001 0.000 0.205 208 L C 2.457 179.339 176.870 0.021 0.000 1.075 208 L CA 2.353 57.202 54.840 0.016 0.000 0.747 208 L CB -0.880 41.179 42.059 -0.001 0.000 0.903 208 L HN 0.208 nan 8.230 nan 0.000 0.435 209 T N -3.172 111.402 114.554 0.033 0.000 2.894 209 T HA -0.029 4.322 4.350 0.001 0.000 0.258 209 T C 0.963 175.683 174.700 0.032 0.000 1.043 209 T CA 0.514 62.633 62.100 0.032 0.000 1.141 209 T CB -0.158 68.734 68.868 0.041 0.000 0.873 209 T HN 0.462 nan 8.240 nan 0.000 0.449 210 Q N 1.185 121.010 119.800 0.042 0.000 3.230 210 Q HA 0.251 4.591 4.340 0.001 0.000 0.303 210 Q C -2.295 173.728 176.000 0.039 0.000 0.884 210 Q CA -1.859 53.966 55.803 0.036 0.000 0.859 210 Q CB 2.018 30.778 28.738 0.035 0.000 1.432 210 Q HN 0.311 nan 8.270 nan 0.000 0.403 211 P HA -0.203 nan 4.420 nan 0.000 0.217 211 P C 0.532 177.851 177.300 0.031 0.000 1.148 211 P CA 1.390 64.510 63.100 0.034 0.000 0.828 211 P CB 0.504 32.219 31.700 0.025 0.000 0.783 212 E N 0.016 120.230 120.200 0.024 0.000 2.110 212 E HA -0.156 4.195 4.350 0.001 0.000 0.193 212 E C 2.012 178.625 176.600 0.021 0.000 0.988 212 E CA 1.169 57.581 56.400 0.020 0.000 0.804 212 E CB -0.463 29.246 29.700 0.015 0.000 0.745 212 E HN 0.242 nan 8.360 nan 0.000 0.458 213 K N 0.180 120.594 120.400 0.023 0.000 2.098 213 K HA 0.149 4.470 4.320 0.001 0.000 0.203 213 K C 2.141 178.757 176.600 0.027 0.000 1.051 213 K CA 1.010 57.307 56.287 0.018 0.000 0.957 213 K CB -0.407 32.099 32.500 0.011 0.000 0.738 213 K HN 0.144 nan 8.250 nan 0.000 0.447 214 A N 1.856 124.706 122.820 0.049 0.000 1.940 214 A HA -0.175 4.146 4.320 0.001 0.000 0.219 214 A C 2.209 179.830 177.584 0.063 0.000 1.176 214 A CA 1.349 53.432 52.037 0.077 0.000 0.631 214 A CB -0.453 18.608 19.000 0.102 0.000 0.814 214 A HN 0.221 nan 8.150 nan 0.000 0.446 215 R N -0.838 119.689 120.500 0.045 0.000 2.159 215 R HA -0.118 4.222 4.340 0.001 0.000 0.237 215 R C 1.637 177.957 176.300 0.033 0.000 1.131 215 R CA 1.256 57.378 56.100 0.037 0.000 0.982 215 R CB -0.086 30.230 30.300 0.027 0.000 0.868 215 R HN 0.523 nan 8.270 nan 0.000 0.453 216 Q N -0.010 119.808 119.800 0.029 0.000 2.451 216 Q HA 0.089 4.430 4.340 0.001 0.000 0.206 216 Q C 0.355 176.373 176.000 0.030 0.000 0.947 216 Q CA 0.520 56.338 55.803 0.024 0.000 0.937 216 Q CB 0.220 28.967 28.738 0.015 0.000 1.025 216 Q HN 0.322 nan 8.270 nan 0.000 0.511 217 L N 0.936 122.184 121.223 0.042 0.000 2.334 217 L HA 0.379 4.719 4.340 0.001 0.000 0.277 217 L C 0.203 177.114 176.870 0.068 0.000 1.075 217 L CA -0.514 54.359 54.840 0.056 0.000 0.804 217 L CB 0.943 43.047 42.059 0.074 0.000 1.174 217 L HN -0.176 nan 8.230 nan 0.000 0.438 218 K N 1.855 122.299 120.400 0.075 0.000 2.376 218 K HA 0.469 4.790 4.320 0.001 0.000 0.257 218 K C -1.250 175.411 176.600 0.100 0.000 0.939 218 K CA -0.644 55.688 56.287 0.074 0.000 0.809 218 K CB 1.979 34.515 32.500 0.061 0.000 1.121 218 K HN 0.331 nan 8.250 nan 0.000 0.425 219 V N 7.094 127.066 119.914 0.097 0.000 2.470 219 V HA 0.070 4.191 4.120 0.001 0.000 0.276 219 V C 1.181 177.339 176.094 0.108 0.000 1.040 219 V CA 0.013 62.382 62.300 0.115 0.000 1.008 219 V CB 0.509 32.378 31.823 0.076 0.000 0.990 219 V HN 0.835 nan 8.190 nan 0.000 0.477 220 I N 1.398 122.061 120.570 0.156 0.000 4.057 220 I HA 0.442 4.613 4.170 0.001 0.000 0.334 220 I C 0.182 176.447 176.117 0.246 0.000 1.308 220 I CA -0.002 61.393 61.300 0.158 0.000 1.125 220 I CB 0.396 38.481 38.000 0.142 0.000 1.034 220 I HN 0.594 nan 8.210 nan 0.000 0.401 221 W N 1.959 123.277 121.300 0.030 0.000 3.571 221 W HA 0.534 5.194 4.660 0.001 0.000 0.294 221 W C -1.932 174.604 176.519 0.027 0.000 1.257 221 W CA -0.888 56.464 57.345 0.012 0.000 1.206 221 W CB 1.198 30.660 29.460 0.004 0.000 1.325 221 W HN -0.189 nan 8.180 nan 0.000 0.546 222 K N 3.668 123.550 120.400 -0.864 0.000 2.482 222 K HA 0.579 4.900 4.320 0.001 0.000 0.251 222 K C -0.173 175.613 176.600 -1.358 0.000 0.936 222 K CA -0.519 55.293 56.287 -0.791 0.000 0.791 222 K CB 1.822 34.039 32.500 -0.470 0.000 1.213 222 K HN 0.477 nan 8.250 nan 0.000 0.428 223 S N 3.010 118.063 115.700 -1.077 0.000 2.655 223 S HA 0.519 4.990 4.470 0.001 0.000 0.265 223 S C -2.368 172.026 174.600 -0.343 0.000 1.240 223 S CA -0.986 56.688 58.200 -0.876 0.000 0.986 223 S CB 0.646 63.665 63.200 -0.301 0.000 0.985 223 S HN 0.401 nan 8.310 nan 0.000 0.562 224 P HA 0.215 nan 4.420 nan 0.000 0.271 224 P C -0.383 176.885 177.300 -0.054 0.000 1.233 224 P CA -0.665 62.356 63.100 -0.130 0.000 0.789 224 P CB 0.153 31.718 31.700 -0.225 0.000 0.951 225 L N 1.844 123.033 121.223 -0.056 0.000 2.559 225 L HA 0.051 4.391 4.340 0.001 0.000 0.282 225 L C -0.436 176.222 176.870 -0.353 0.000 1.232 225 L CA 0.938 55.551 54.840 -0.378 0.000 0.885 225 L CB -0.544 41.372 42.059 -0.239 0.000 1.131 225 L HN 0.174 nan 8.230 nan 0.000 0.498 226 I N 6.822 127.051 120.570 -0.569 0.000 2.441 226 I HA 0.415 4.585 4.170 0.001 0.000 0.295 226 I C -2.026 173.896 176.117 -0.325 0.000 0.994 226 I CA -2.067 58.963 61.300 -0.450 0.000 1.144 226 I CB 1.647 39.180 38.000 -0.778 0.000 1.314 226 I HN 0.558 nan 8.210 nan 0.000 0.445 227 P HA 0.084 nan 4.420 nan 0.000 0.272 227 P C 0.060 177.419 177.300 0.099 0.000 1.240 227 P CA -0.169 62.908 63.100 -0.039 0.000 0.791 227 P CB 0.419 32.102 31.700 -0.027 0.000 0.978 228 G N 0.882 109.728 108.800 0.078 0.000 2.554 228 G HA2 0.049 4.010 3.960 0.001 0.000 0.238 228 G HA3 0.049 4.010 3.960 0.001 0.000 0.238 228 G C -0.375 174.584 174.900 0.099 0.000 1.259 228 G CA -0.288 44.880 45.100 0.113 0.000 0.843 228 G HN 0.383 nan 8.290 nan 0.000 0.582 229 D N 1.885 122.363 120.400 0.130 0.000 2.455 229 D HA 0.185 4.825 4.640 0.001 0.000 0.241 229 D C -1.672 174.652 176.300 0.040 0.000 1.138 229 D CA -0.315 53.752 54.000 0.112 0.000 0.877 229 D CB 1.348 42.309 40.800 0.267 0.000 1.187 229 D HN 0.148 nan 8.370 nan 0.000 0.451 230 P HA 0.227 nan 4.420 nan 0.000 0.281 230 P C -0.748 176.478 177.300 -0.123 0.000 1.264 230 P CA -0.740 62.294 63.100 -0.110 0.000 0.824 230 P CB 1.155 32.783 31.700 -0.120 0.000 1.092 231 L N 1.572 122.576 121.223 -0.365 0.000 2.309 231 L HA 0.472 4.813 4.340 0.001 0.000 0.282 231 L C 0.164 176.711 176.870 -0.539 0.000 1.036 231 L CA -0.697 53.846 54.840 -0.495 0.000 0.806 231 L CB 1.280 42.757 42.059 -0.971 0.000 1.220 231 L HN 0.157 nan 8.230 nan 0.000 0.429 232 V N 2.457 122.236 119.914 -0.225 0.000 2.588 232 V HA 0.495 4.616 4.120 0.001 0.000 0.304 232 V C -0.757 175.376 176.094 0.065 0.000 1.042 232 V CA -0.698 61.560 62.300 -0.070 0.000 0.877 232 V CB 2.045 33.952 31.823 0.140 0.000 0.996 232 V HN 0.842 nan 8.190 nan 0.000 0.425 233 W N 3.935 125.303 121.300 0.115 0.000 2.647 233 W HA 0.771 5.431 4.660 0.001 0.000 0.353 233 W C 0.005 176.478 176.519 -0.078 0.000 1.080 233 W CA -2.080 55.236 57.345 -0.048 0.000 1.208 233 W CB 0.420 29.790 29.460 -0.150 0.000 1.396 233 W HN 0.703 nan 8.180 nan 0.000 0.573 234 R N 2.215 122.811 120.500 0.160 0.000 2.442 234 R HA 0.095 4.436 4.340 0.001 0.000 0.291 234 R C 0.827 177.206 176.300 0.131 0.000 1.069 234 R CA 0.033 56.159 56.100 0.042 0.000 1.022 234 R CB 0.339 30.582 30.300 -0.096 0.000 0.976 234 R HN 0.653 nan 8.270 nan 0.000 0.443 235 N N 2.392 121.223 118.700 0.219 0.000 2.512 235 N HA -0.208 4.532 4.740 0.001 0.000 0.183 235 N C 0.216 175.727 175.510 0.002 0.000 1.073 235 N CA 0.932 54.074 53.050 0.154 0.000 0.911 235 N CB -0.258 38.342 38.487 0.187 0.000 0.964 235 N HN 0.809 nan 8.380 nan 0.000 0.447 236 N N 0.524 119.240 118.700 0.028 0.000 2.314 236 N HA 0.025 4.766 4.740 0.001 0.000 0.200 236 N C 0.095 175.526 175.510 -0.132 0.000 1.135 236 N CA -0.248 52.766 53.050 -0.061 0.000 0.835 236 N CB -0.228 38.223 38.487 -0.059 0.000 0.989 236 N HN 0.230 nan 8.380 nan 0.000 0.478 237 L N 1.513 122.601 121.223 -0.225 0.000 2.499 237 L HA 0.005 4.346 4.340 0.001 0.000 0.281 237 L C 1.023 177.707 176.870 -0.310 0.000 1.234 237 L CA -0.194 54.459 54.840 -0.312 0.000 0.839 237 L CB 0.394 42.156 42.059 -0.496 0.000 1.104 237 L HN 0.281 nan 8.230 nan 0.000 0.500 238 S N 0.403 115.947 115.700 -0.260 0.000 2.579 238 S HA -0.001 4.470 4.470 0.001 0.000 0.275 238 S C 0.697 175.151 174.600 -0.243 0.000 1.345 238 S CA -0.752 57.326 58.200 -0.203 0.000 1.031 238 S CB 1.003 64.118 63.200 -0.142 0.000 0.892 238 S HN 0.576 nan 8.310 nan 0.000 0.529 239 D N 1.091 121.386 120.400 -0.175 0.000 2.133 239 D HA -0.172 4.469 4.640 0.001 0.000 0.195 239 D C 1.731 177.951 176.300 -0.133 0.000 0.997 239 D CA 1.839 55.745 54.000 -0.156 0.000 0.840 239 D CB -0.378 40.370 40.800 -0.086 0.000 0.947 239 D HN 0.892 nan 8.370 nan 0.000 0.452 240 E N 0.466 120.615 120.200 -0.084 0.000 2.051 240 E HA -0.217 4.134 4.350 0.001 0.000 0.192 240 E C 2.002 178.601 176.600 -0.002 0.000 0.991 240 E CA 0.972 57.359 56.400 -0.022 0.000 0.799 240 E CB 0.080 29.791 29.700 0.017 0.000 0.748 240 E HN 0.338 nan 8.360 nan 0.000 0.449 241 Q N 0.276 120.030 119.800 -0.076 0.000 2.061 241 Q HA -0.187 4.154 4.340 0.001 0.000 0.204 241 Q C 2.272 178.134 176.000 -0.231 0.000 0.984 241 Q CA 1.693 57.413 55.803 -0.139 0.000 0.846 241 Q CB -0.060 28.473 28.738 -0.342 0.000 0.902 241 Q HN 0.177 nan 8.270 nan 0.000 0.421 242 K N 0.348 120.471 120.400 -0.461 0.000 2.063 242 K HA -0.136 4.185 4.320 0.001 0.000 0.208 242 K C 1.847 178.320 176.600 -0.211 0.000 1.048 242 K CA 1.321 57.155 56.287 -0.755 0.000 0.928 242 K CB -0.078 31.802 32.500 -1.032 0.000 0.713 242 K HN 0.162 nan 8.250 nan 0.000 0.442 243 N N 0.963 119.609 118.700 -0.090 0.000 2.142 243 N HA -0.123 4.618 4.740 0.001 0.000 0.186 243 N C 1.504 177.070 175.510 0.094 0.000 1.023 243 N CA 1.150 54.226 53.050 0.042 0.000 0.852 243 N CB -0.023 38.485 38.487 0.036 0.000 0.998 243 N HN 0.182 nan 8.380 nan 0.000 0.424 244 K N 0.619 121.075 120.400 0.092 0.000 2.097 244 K HA 0.033 4.353 4.320 0.001 0.000 0.205 244 K C 2.091 178.813 176.600 0.202 0.000 1.050 244 K CA 0.513 56.884 56.287 0.140 0.000 0.938 244 K CB -0.115 32.474 32.500 0.148 0.000 0.718 244 K HN 0.135 nan 8.250 nan 0.000 0.442 245 L N 0.413 121.750 121.223 0.191 0.000 2.056 245 L HA -0.170 4.170 4.340 0.001 0.000 0.207 245 L C 2.563 179.642 176.870 0.348 0.000 1.078 245 L CA 1.214 56.236 54.840 0.303 0.000 0.749 245 L CB -0.322 41.858 42.059 0.201 0.000 0.901 245 L HN 0.128 nan 8.230 nan 0.000 0.433 246 R N -0.059 120.554 120.500 0.190 0.000 2.083 246 R HA -0.175 4.165 4.340 0.001 0.000 0.237 246 R C 1.957 178.319 176.300 0.103 0.000 1.137 246 R CA 1.722 57.868 56.100 0.077 0.000 0.951 246 R CB -0.421 30.057 30.300 0.296 0.000 0.851 246 R HN 0.374 nan 8.270 nan 0.000 0.434 247 D N 0.086 120.617 120.400 0.217 0.000 2.104 247 D HA -0.190 4.451 4.640 0.001 0.000 0.194 247 D C 1.569 178.002 176.300 0.222 0.000 0.994 247 D CA 1.065 55.203 54.000 0.229 0.000 0.830 247 D CB -0.332 40.582 40.800 0.189 0.000 0.959 247 D HN 0.089 nan 8.370 nan 0.000 0.452 248 F N 0.589 120.591 119.950 0.087 0.000 2.051 248 F HA -0.190 4.338 4.527 0.001 0.000 0.296 248 F C 2.130 177.942 175.800 0.021 0.000 1.122 248 F CA 1.345 59.354 58.000 0.015 0.000 1.201 248 F CB -0.614 38.308 39.000 -0.130 0.000 0.978 248 F HN -0.158 nan 8.300 nan 0.000 0.472 249 F N -0.489 119.396 119.950 -0.109 0.000 2.134 249 F HA -0.192 4.336 4.527 0.001 0.000 0.299 249 F C 2.117 177.927 175.800 0.018 0.000 1.097 249 F CA 1.449 59.294 58.000 -0.258 0.000 1.264 249 F CB -0.900 37.853 39.000 -0.412 0.000 1.001 249 F HN -0.060 nan 8.300 nan 0.000 0.479 250 F N 0.155 120.314 119.950 0.347 0.000 2.456 250 F HA -0.016 4.511 4.527 0.001 0.000 0.298 250 F C 1.865 177.769 175.800 0.173 0.000 1.104 250 F CA 0.766 58.920 58.000 0.257 0.000 1.435 250 F CB -1.059 38.071 39.000 0.216 0.000 1.078 250 F HN -0.079 nan 8.300 nan 0.000 0.546 251 K N -1.443 119.113 120.400 0.260 0.000 2.367 251 K HA -0.013 4.308 4.320 0.001 0.000 0.194 251 K C 0.029 176.675 176.600 0.077 0.000 1.027 251 K CA -0.130 56.248 56.287 0.152 0.000 1.075 251 K CB 0.006 32.581 32.500 0.125 0.000 0.845 251 K HN 0.050 nan 8.250 nan 0.000 0.529 252 Y N 1.225 121.464 120.300 -0.101 0.000 2.497 252 Y HA 0.196 4.747 4.550 0.001 0.000 0.334 252 Y C 1.198 177.095 175.900 -0.006 0.000 1.199 252 Y CA 1.185 59.190 58.100 -0.159 0.000 1.425 252 Y CB 0.938 39.223 38.460 -0.292 0.000 1.291 252 Y HN 0.353 nan 8.280 nan 0.000 0.562 253 G N 2.706 111.178 108.800 -0.546 0.000 2.141 253 G HA2 -0.168 3.793 3.960 0.001 0.000 0.164 253 G HA3 -0.168 3.793 3.960 0.001 0.000 0.164 253 G C 0.624 175.398 174.900 -0.209 0.000 1.009 253 G CA 0.133 45.047 45.100 -0.311 0.000 0.677 253 G HN 1.162 nan 8.290 nan 0.000 0.508 254 A N -0.419 122.265 122.820 -0.227 0.000 2.072 254 A HA 0.483 4.803 4.320 0.001 0.000 0.216 254 A C 1.195 178.718 177.584 -0.102 0.000 1.156 254 A CA 1.875 53.840 52.037 -0.120 0.000 0.701 254 A CB -0.141 18.806 19.000 -0.089 0.000 0.816 254 A HN 1.393 nan 8.150 nan 0.000 0.458 255 N N -3.264 115.358 118.700 -0.130 0.000 3.102 255 N HA 0.566 5.306 4.740 0.001 0.000 0.299 255 N C 0.544 175.999 175.510 -0.093 0.000 1.482 255 N CA -0.003 52.993 53.050 -0.090 0.000 0.785 255 N CB 0.620 39.065 38.487 -0.070 0.000 1.680 255 N HN -0.050 nan 8.380 nan 0.000 0.594 256 A N -0.544 122.238 122.820 -0.062 0.000 1.902 256 A HA -0.167 4.154 4.320 0.001 0.000 0.217 256 A C 1.734 179.286 177.584 -0.053 0.000 1.181 256 A CA 1.629 53.634 52.037 -0.052 0.000 0.623 256 A CB -0.963 18.015 19.000 -0.035 0.000 0.818 256 A HN 0.787 nan 8.150 nan 0.000 0.443 257 E N 0.266 120.438 120.200 -0.047 0.000 2.058 257 E HA -0.251 4.099 4.350 0.001 0.000 0.194 257 E C 2.069 178.649 176.600 -0.034 0.000 0.997 257 E CA 1.836 58.221 56.400 -0.026 0.000 0.801 257 E CB -0.301 29.394 29.700 -0.009 0.000 0.746 257 E HN 0.774 nan 8.360 nan 0.000 0.450 258 Q N -0.023 119.701 119.800 -0.127 0.000 2.119 258 Q HA -0.105 4.236 4.340 0.001 0.000 0.201 258 Q C 2.307 178.202 176.000 -0.175 0.000 0.972 258 Q CA 1.252 56.877 55.803 -0.298 0.000 0.847 258 Q CB -0.015 28.266 28.738 -0.763 0.000 0.903 258 Q HN 0.183 nan 8.270 nan 0.000 0.433 259 K N 0.692 121.006 120.400 -0.143 0.000 2.097 259 K HA -0.129 4.191 4.320 0.001 0.000 0.206 259 K C 2.100 178.667 176.600 -0.055 0.000 1.049 259 K CA 0.813 57.047 56.287 -0.088 0.000 0.933 259 K CB 0.002 32.453 32.500 -0.080 0.000 0.717 259 K HN -0.017 nan 8.250 nan 0.000 0.442 260 K N 1.219 121.592 120.400 -0.044 0.000 2.057 260 K HA -0.102 4.218 4.320 0.001 0.000 0.206 260 K C 1.962 178.536 176.600 -0.044 0.000 1.050 260 K CA 1.116 57.377 56.287 -0.042 0.000 0.935 260 K CB -0.077 32.405 32.500 -0.030 0.000 0.715 260 K HN -0.042 nan 8.250 nan 0.000 0.439 261 V N 2.165 122.087 119.914 0.013 0.000 2.287 261 V HA -0.273 3.847 4.120 0.001 0.000 0.248 261 V C 2.539 178.582 176.094 -0.086 0.000 1.053 261 V CA 1.586 63.903 62.300 0.030 0.000 1.027 261 V CB -0.385 31.586 31.823 0.248 0.000 0.646 261 V HN 0.281 nan 8.190 nan 0.000 0.447 262 L N -0.034 121.185 121.223 -0.007 0.000 2.012 262 L HA -0.210 4.130 4.340 0.001 0.000 0.210 262 L C 2.756 179.498 176.870 -0.213 0.000 1.073 262 L CA 1.754 56.530 54.840 -0.106 0.000 0.748 262 L CB -0.843 41.202 42.059 -0.023 0.000 0.891 262 L HN 0.375 nan 8.230 nan 0.000 0.431 263 A N -0.213 122.515 122.820 -0.152 0.000 1.908 263 A HA -0.253 4.068 4.320 0.001 0.000 0.218 263 A C 1.910 179.359 177.584 -0.225 0.000 1.181 263 A CA 2.139 54.082 52.037 -0.157 0.000 0.627 263 A CB -0.569 18.370 19.000 -0.102 0.000 0.818 263 A HN 0.397 nan 8.150 nan 0.000 0.445 264 D N -0.340 119.916 120.400 -0.239 0.000 2.219 264 D HA -0.038 4.603 4.640 0.001 0.000 0.205 264 D C 1.504 177.534 176.300 -0.449 0.000 0.970 264 D CA 0.752 54.589 54.000 -0.271 0.000 0.851 264 D CB -0.178 40.497 40.800 -0.209 0.000 0.943 264 D HN 0.451 nan 8.370 nan 0.000 0.488 265 L N 0.120 120.938 121.223 -0.675 0.000 2.591 265 L HA 0.062 4.402 4.340 0.001 0.000 0.228 265 L C 0.352 176.448 176.870 -1.291 0.000 1.133 265 L CA 0.206 54.328 54.840 -1.195 0.000 0.880 265 L CB -0.126 40.860 42.059 -1.789 0.000 1.033 265 L HN -0.060 nan 8.230 nan 0.000 0.450 266 Q N -1.952 117.425 119.800 -0.706 0.000 2.503 266 Q HA -0.206 4.135 4.340 0.001 0.000 0.267 266 Q C -1.033 174.801 176.000 -0.276 0.000 1.030 266 Q CA 0.639 56.180 55.803 -0.437 0.000 1.041 266 Q CB -1.556 26.976 28.738 -0.344 0.000 1.406 266 Q HN 0.395 nan 8.270 nan 0.000 0.524 267 W N -0.183 120.968 121.300 -0.248 0.000 2.781 267 W HA 0.384 5.046 4.660 0.003 0.000 0.345 267 W C 1.327 177.692 176.519 -0.255 0.000 1.085 267 W CA -0.489 56.688 57.345 -0.280 0.000 1.198 267 W CB 0.788 29.975 29.460 -0.455 0.000 1.423 267 W HN 0.040 nan 8.180 nan 0.000 0.532 268 S N 0.253 115.965 115.700 0.019 0.000 2.456 268 S HA 0.134 4.605 4.470 0.001 0.000 0.224 268 S C 0.277 174.811 174.600 -0.109 0.000 1.035 268 S CA 0.523 58.695 58.200 -0.047 0.000 0.940 268 S CB 0.504 63.685 63.200 -0.032 0.000 0.799 268 S HN 0.529 nan 8.310 nan 0.000 0.508 269 K N -0.999 119.272 120.400 -0.215 0.000 2.735 269 K HA 0.499 4.819 4.320 0.001 0.000 0.295 269 K C -2.009 174.290 176.600 -0.502 0.000 1.052 269 K CA -1.003 55.119 56.287 -0.274 0.000 0.853 269 K CB 0.083 32.540 32.500 -0.071 0.000 1.535 269 K HN 0.042 nan 8.250 nan 0.000 0.383 270 F N 1.321 121.321 119.950 0.084 0.000 2.450 270 F HA 0.413 4.940 4.527 0.001 0.000 0.332 270 F C -0.040 175.867 175.800 0.179 0.000 1.093 270 F CA -0.392 57.660 58.000 0.087 0.000 1.003 270 F CB 2.177 41.308 39.000 0.218 0.000 1.151 270 F HN 0.564 nan 8.300 nan 0.000 0.474 271 Q N 1.517 121.491 119.800 0.291 0.000 2.451 271 Q HA 0.867 5.208 4.340 0.001 0.000 0.281 271 Q C -1.213 174.856 176.000 0.115 0.000 1.099 271 Q CA -1.529 54.354 55.803 0.133 0.000 0.806 271 Q CB 2.179 30.922 28.738 0.008 0.000 1.419 271 Q HN 0.755 nan 8.270 nan 0.000 0.427 272 A N 1.249 123.936 122.820 -0.222 0.000 2.483 272 A HA 0.482 4.803 4.320 0.001 0.000 0.238 272 A C -0.125 177.416 177.584 -0.072 0.000 1.070 272 A CA 0.374 52.283 52.037 -0.213 0.000 0.770 272 A CB 0.620 19.343 19.000 -0.461 0.000 1.008 272 A HN 0.680 nan 8.150 nan 0.000 0.497 273 S N -0.138 115.538 115.700 -0.041 0.000 2.688 273 S HA 0.686 5.157 4.470 0.001 0.000 0.275 273 S C -1.800 172.757 174.600 -0.070 0.000 1.175 273 S CA -0.010 58.145 58.200 -0.074 0.000 0.818 273 S CB 1.342 64.477 63.200 -0.108 0.000 1.157 273 S HN 1.087 nan 8.310 nan 0.000 0.482 274 D N -0.370 119.987 120.400 -0.072 0.000 2.759 274 D HA 0.417 5.058 4.640 0.001 0.000 0.321 274 D C -0.326 175.935 176.300 -0.065 0.000 1.267 274 D CA -0.486 53.480 54.000 -0.057 0.000 0.933 274 D CB -0.256 40.530 40.800 -0.023 0.000 1.431 274 D HN 0.256 nan 8.370 nan 0.000 0.504 275 D N -0.626 119.745 120.400 -0.049 0.000 2.221 275 D HA -0.098 4.543 4.640 0.001 0.000 0.204 275 D C 0.766 177.037 176.300 -0.049 0.000 0.982 275 D CA 0.934 54.903 54.000 -0.051 0.000 0.857 275 D CB -0.122 40.658 40.800 -0.033 0.000 0.934 275 D HN 0.361 nan 8.370 nan 0.000 0.475 276 D N 0.335 120.711 120.400 -0.041 0.000 2.310 276 D HA -0.139 4.502 4.640 0.001 0.000 0.212 276 D C 1.879 178.152 176.300 -0.046 0.000 0.965 276 D CA 0.273 54.249 54.000 -0.040 0.000 0.879 276 D CB -0.208 40.574 40.800 -0.031 0.000 0.921 276 D HN 0.399 nan 8.370 nan 0.000 0.510 277 Q N 0.317 120.086 119.800 -0.051 0.000 2.197 277 Q HA -0.163 4.178 4.340 0.001 0.000 0.207 277 Q C 1.824 177.793 176.000 -0.052 0.000 0.984 277 Q CA 0.995 56.767 55.803 -0.052 0.000 0.869 277 Q CB -0.085 28.616 28.738 -0.062 0.000 0.906 277 Q HN 0.333 nan 8.270 nan 0.000 0.426 278 L N 0.378 121.566 121.223 -0.058 0.000 2.478 278 L HA -0.064 4.277 4.340 0.001 0.000 0.223 278 L C 2.087 178.916 176.870 -0.068 0.000 1.140 278 L CA -0.050 54.753 54.840 -0.062 0.000 0.842 278 L CB -0.207 41.811 42.059 -0.068 0.000 0.953 278 L HN 0.298 nan 8.230 nan 0.000 0.452 279 L N 0.483 121.667 121.223 -0.065 0.000 2.013 279 L HA -0.177 4.164 4.340 0.001 0.000 0.212 279 L C -0.130 176.680 176.870 -0.100 0.000 1.073 279 L CA 1.602 56.396 54.840 -0.075 0.000 0.753 279 L CB -1.936 40.087 42.059 -0.061 0.000 0.890 279 L HN 0.279 nan 8.230 nan 0.000 0.432 280 P HA -0.121 nan 4.420 nan 0.000 0.221 280 P C 1.779 179.006 177.300 -0.121 0.000 1.150 280 P CA 1.146 64.184 63.100 -0.103 0.000 0.800 280 P CB -0.008 31.659 31.700 -0.055 0.000 0.787 281 I N -0.126 120.390 120.570 -0.090 0.000 2.286 281 I HA -0.110 4.061 4.170 0.001 0.000 0.245 281 I C 2.399 178.447 176.117 -0.115 0.000 1.104 281 I CA 1.256 62.511 61.300 -0.075 0.000 1.397 281 I CB -1.269 36.706 38.000 -0.042 0.000 1.072 281 I HN -0.007 nan 8.210 nan 0.000 0.417 282 R N 0.386 120.812 120.500 -0.124 0.000 2.105 282 R HA -0.212 4.128 4.340 0.001 0.000 0.239 282 R C 2.235 178.398 176.300 -0.229 0.000 1.135 282 R CA 1.316 57.331 56.100 -0.141 0.000 0.967 282 R CB -0.352 29.879 30.300 -0.116 0.000 0.861 282 R HN 0.486 nan 8.270 nan 0.000 0.442 283 Q N 0.684 120.297 119.800 -0.312 0.000 2.079 283 Q HA -0.165 4.176 4.340 0.001 0.000 0.200 283 Q C 2.102 177.603 176.000 -0.832 0.000 0.974 283 Q CA 1.186 56.644 55.803 -0.575 0.000 0.840 283 Q CB 0.003 28.387 28.738 -0.591 0.000 0.898 283 Q HN 0.206 nan 8.270 nan 0.000 0.430 284 L N 1.252 122.140 121.223 -0.559 0.000 2.046 284 L HA -0.176 4.164 4.340 0.001 0.000 0.208 284 L C 2.154 178.823 176.870 -0.335 0.000 1.077 284 L CA 2.250 56.810 54.840 -0.465 0.000 0.747 284 L CB -0.604 41.338 42.059 -0.194 0.000 0.896 284 L HN 0.245 nan 8.230 nan 0.000 0.432 285 E N -0.229 119.846 120.200 -0.209 0.000 2.058 285 E HA -0.232 4.119 4.350 0.001 0.000 0.194 285 E C 2.102 178.640 176.600 -0.104 0.000 0.997 285 E CA 1.984 58.321 56.400 -0.106 0.000 0.801 285 E CB -0.496 29.163 29.700 -0.069 0.000 0.746 285 E HN 0.585 nan 8.360 nan 0.000 0.450 286 L N -0.487 120.638 121.223 -0.164 0.000 2.093 286 L HA -0.098 4.243 4.340 0.001 0.000 0.208 286 L C 2.203 179.076 176.870 0.005 0.000 1.085 286 L CA 0.552 55.337 54.840 -0.092 0.000 0.755 286 L CB -0.420 41.569 42.059 -0.117 0.000 0.904 286 L HN 0.156 nan 8.230 nan 0.000 0.435 287 F N 0.712 120.529 119.950 -0.222 0.000 2.126 287 F HA -0.242 4.286 4.527 0.001 0.000 0.299 287 F C 2.602 178.282 175.800 -0.200 0.000 1.096 287 F CA 1.265 59.084 58.000 -0.302 0.000 1.255 287 F CB -0.859 37.700 39.000 -0.735 0.000 0.997 287 F HN 0.053 nan 8.300 nan 0.000 0.479 288 K N 0.274 120.655 120.400 -0.032 0.000 2.002 288 K HA -0.205 4.115 4.320 0.001 0.000 0.209 288 K C 2.044 178.726 176.600 0.137 0.000 1.048 288 K CA 1.585 57.962 56.287 0.151 0.000 0.930 288 K CB -0.194 32.384 32.500 0.130 0.000 0.714 288 K HN 0.275 nan 8.250 nan 0.000 0.438 289 Q N -0.006 119.844 119.800 0.083 0.000 2.084 289 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 289 Q C 2.292 178.339 176.000 0.079 0.000 0.978 289 Q CA 1.452 57.300 55.803 0.074 0.000 0.844 289 Q CB -0.122 28.643 28.738 0.046 0.000 0.898 289 Q HN 0.272 nan 8.270 nan 0.000 0.426 290 R N 0.127 120.681 120.500 0.091 0.000 2.066 290 R HA -0.120 4.221 4.340 0.001 0.000 0.232 290 R C 1.968 178.320 176.300 0.087 0.000 1.131 290 R CA 1.806 57.959 56.100 0.087 0.000 0.955 290 R CB -0.183 30.181 30.300 0.107 0.000 0.851 290 R HN 0.203 nan 8.270 nan 0.000 0.432 291 T N 1.264 115.892 114.554 0.123 0.000 2.746 291 T HA -0.106 4.245 4.350 0.001 0.000 0.267 291 T C 1.156 175.904 174.700 0.079 0.000 1.039 291 T CA 1.477 63.642 62.100 0.109 0.000 1.142 291 T CB -0.326 68.649 68.868 0.179 0.000 0.866 291 T HN 0.316 nan 8.240 nan 0.000 0.444 292 D N 0.880 121.334 120.400 0.091 0.000 2.123 292 D HA -0.068 4.573 4.640 0.001 0.000 0.196 292 D C 2.265 178.593 176.300 0.048 0.000 0.992 292 D CA 0.688 54.728 54.000 0.067 0.000 0.833 292 D CB -0.554 40.291 40.800 0.075 0.000 0.954 292 D HN 0.201 nan 8.370 nan 0.000 0.455 293 V N 1.375 121.318 119.914 0.048 0.000 2.295 293 V HA -0.227 3.893 4.120 0.001 0.000 0.246 293 V C 2.537 178.648 176.094 0.028 0.000 1.049 293 V CA 1.788 64.109 62.300 0.035 0.000 1.024 293 V CB -0.788 31.056 31.823 0.035 0.000 0.648 293 V HN 0.188 nan 8.190 nan 0.000 0.447 294 A N 0.363 123.201 122.820 0.030 0.000 1.908 294 A HA -0.236 4.085 4.320 0.001 0.000 0.218 294 A C 1.977 179.569 177.584 0.013 0.000 1.181 294 A CA 2.105 54.154 52.037 0.020 0.000 0.627 294 A CB -0.671 18.341 19.000 0.021 0.000 0.818 294 A HN 0.586 nan 8.150 nan 0.000 0.445 295 N N 0.425 119.134 118.700 0.016 0.000 2.459 295 N HA -0.070 4.670 4.740 0.001 0.000 0.181 295 N C 0.326 175.840 175.510 0.006 0.000 1.046 295 N CA 0.347 53.402 53.050 0.008 0.000 0.904 295 N CB -0.496 37.996 38.487 0.010 0.000 0.964 295 N HN 0.430 nan 8.380 nan 0.000 0.444 296 N N 1.183 119.890 118.700 0.011 0.000 2.399 296 N HA 0.116 4.857 4.740 0.001 0.000 0.259 296 N C 0.392 175.906 175.510 0.005 0.000 1.160 296 N CA -0.070 52.986 53.050 0.009 0.000 0.946 296 N CB 0.794 39.289 38.487 0.014 0.000 1.156 296 N HN 0.055 nan 8.380 nan 0.000 0.489 297 A N 3.862 126.683 122.820 0.001 0.000 2.206 297 A HA -0.014 4.307 4.320 0.001 0.000 0.211 297 A C 1.398 178.983 177.584 0.001 0.000 1.158 297 A CA 0.461 52.498 52.037 -0.001 0.000 0.761 297 A CB -0.063 18.935 19.000 -0.004 0.000 0.801 297 A HN 0.650 nan 8.150 nan 0.000 0.473 298 N N -0.229 118.472 118.700 0.002 0.000 2.412 298 N HA 0.141 4.881 4.740 0.001 0.000 0.184 298 N C 0.199 175.711 175.510 0.004 0.000 1.101 298 N CA 0.246 53.298 53.050 0.003 0.000 0.881 298 N CB -0.008 38.481 38.487 0.004 0.000 0.969 298 N HN 0.442 nan 8.380 nan 0.000 0.459 299 L N 0.331 121.557 121.223 0.006 0.000 2.418 299 L HA 0.341 4.681 4.340 0.001 0.000 0.265 299 L C 1.311 178.184 176.870 0.005 0.000 1.143 299 L CA -0.739 54.105 54.840 0.007 0.000 0.809 299 L CB 0.651 42.715 42.059 0.009 0.000 1.124 299 L HN 0.008 nan 8.230 nan 0.000 0.456 300 G N 0.391 109.194 108.800 0.005 0.000 2.569 300 G HA2 0.332 4.293 3.960 0.001 0.000 0.249 300 G HA3 0.332 4.293 3.960 0.001 0.000 0.249 300 G C 0.857 175.760 174.900 0.004 0.000 1.216 300 G CA 0.163 45.265 45.100 0.004 0.000 0.845 300 G HN 0.869 nan 8.290 nan 0.000 0.568 301 A N 0.243 123.065 122.820 0.004 0.000 1.865 301 A HA -0.123 4.198 4.320 0.001 0.000 0.217 301 A C 2.093 179.680 177.584 0.005 0.000 1.191 301 A CA 2.179 54.218 52.037 0.004 0.000 0.623 301 A CB -0.632 18.369 19.000 0.003 0.000 0.826 301 A HN 0.788 nan 8.150 nan 0.000 0.444 302 E N -0.512 119.690 120.200 0.004 0.000 2.072 302 E HA -0.226 4.124 4.350 0.001 0.000 0.191 302 E C 2.045 178.649 176.600 0.006 0.000 0.985 302 E CA 1.228 57.631 56.400 0.005 0.000 0.801 302 E CB -0.173 29.530 29.700 0.004 0.000 0.750 302 E HN 0.749 nan 8.360 nan 0.000 0.452 303 E N 0.788 120.992 120.200 0.006 0.000 2.051 303 E HA -0.272 4.079 4.350 0.001 0.000 0.192 303 E C 2.128 178.733 176.600 0.009 0.000 0.991 303 E CA 1.407 57.812 56.400 0.007 0.000 0.799 303 E CB -0.049 29.655 29.700 0.007 0.000 0.748 303 E HN 0.098 nan 8.360 nan 0.000 0.449 304 K N 0.048 120.454 120.400 0.009 0.000 2.026 304 K HA -0.140 4.181 4.320 0.001 0.000 0.208 304 K C 2.084 178.691 176.600 0.011 0.000 1.048 304 K CA 1.192 57.486 56.287 0.011 0.000 0.929 304 K CB -0.222 32.284 32.500 0.010 0.000 0.713 304 K HN 0.166 nan 8.250 nan 0.000 0.439 305 A N 1.087 123.913 122.820 0.009 0.000 1.908 305 A HA -0.133 4.188 4.320 0.001 0.000 0.218 305 A C 2.328 179.918 177.584 0.010 0.000 1.181 305 A CA 1.979 54.021 52.037 0.009 0.000 0.627 305 A CB -0.825 18.179 19.000 0.007 0.000 0.818 305 A HN 0.512 nan 8.150 nan 0.000 0.445 306 A N -0.420 122.406 122.820 0.009 0.000 1.898 306 A HA -0.134 4.186 4.320 0.001 0.000 0.216 306 A C 2.117 179.708 177.584 0.012 0.000 1.181 306 A CA 1.806 53.849 52.037 0.010 0.000 0.620 306 A CB -0.411 18.594 19.000 0.008 0.000 0.819 306 A HN 0.531 nan 8.150 nan 0.000 0.442 307 K N -0.434 119.974 120.400 0.013 0.000 2.057 307 K HA -0.036 4.285 4.320 0.001 0.000 0.207 307 K C 1.862 178.473 176.600 0.019 0.000 1.049 307 K CA 1.420 57.716 56.287 0.016 0.000 0.931 307 K CB -0.342 32.168 32.500 0.017 0.000 0.714 307 K HN 0.460 nan 8.250 nan 0.000 0.440 308 L N 0.703 121.938 121.223 0.020 0.000 2.056 308 L HA -0.176 4.164 4.340 0.001 0.000 0.207 308 L C 2.449 179.333 176.870 0.023 0.000 1.078 308 L CA 0.962 55.817 54.840 0.024 0.000 0.749 308 L CB -0.335 41.737 42.059 0.022 0.000 0.901 308 L HN 0.088 nan 8.230 nan 0.000 0.433 309 K N 0.925 121.336 120.400 0.018 0.000 2.032 309 K HA -0.173 4.148 4.320 0.001 0.000 0.209 309 K C 2.010 178.620 176.600 0.017 0.000 1.048 309 K CA 1.846 58.144 56.287 0.017 0.000 0.927 309 K CB -0.455 32.052 32.500 0.013 0.000 0.712 309 K HN 0.212 nan 8.250 nan 0.000 0.441 310 A N 0.631 123.460 122.820 0.015 0.000 1.877 310 A HA -0.110 4.211 4.320 0.001 0.000 0.216 310 A C 2.317 179.910 177.584 0.015 0.000 1.186 310 A CA 1.776 53.820 52.037 0.013 0.000 0.620 310 A CB -0.783 18.224 19.000 0.011 0.000 0.822 310 A HN 0.339 nan 8.150 nan 0.000 0.443 311 L N -0.536 120.700 121.223 0.021 0.000 2.046 311 L HA -0.198 4.143 4.340 0.001 0.000 0.208 311 L C 2.059 178.949 176.870 0.034 0.000 1.077 311 L CA 1.444 56.300 54.840 0.026 0.000 0.747 311 L CB -0.580 41.501 42.059 0.036 0.000 0.896 311 L HN 0.301 nan 8.230 nan 0.000 0.432 312 D N -0.151 120.271 120.400 0.037 0.000 2.178 312 D HA -0.173 4.467 4.640 0.001 0.000 0.201 312 D C 2.121 178.440 176.300 0.031 0.000 0.980 312 D CA 1.033 55.059 54.000 0.042 0.000 0.842 312 D CB 0.027 40.849 40.800 0.037 0.000 0.948 312 D HN 0.386 nan 8.370 nan 0.000 0.472 313 E N 0.506 120.719 120.200 0.021 0.000 2.106 313 E HA -0.118 4.232 4.350 0.001 0.000 0.192 313 E C 1.969 178.574 176.600 0.009 0.000 0.984 313 E CA 0.580 56.988 56.400 0.014 0.000 0.806 313 E CB 0.077 29.783 29.700 0.010 0.000 0.750 313 E HN 0.358 nan 8.360 nan 0.000 0.458 314 E N 0.546 120.750 120.200 0.007 0.000 2.077 314 E HA -0.196 4.155 4.350 0.001 0.000 0.193 314 E C 2.178 178.772 176.600 -0.009 0.000 0.989 314 E CA 0.768 57.166 56.400 -0.004 0.000 0.800 314 E CB -0.046 29.650 29.700 -0.008 0.000 0.746 314 E HN 0.239 nan 8.360 nan 0.000 0.452 315 L N 0.433 121.659 121.223 0.004 0.000 2.046 315 L HA -0.200 4.141 4.340 0.001 0.000 0.208 315 L C 2.558 179.436 176.870 0.013 0.000 1.077 315 L CA 1.067 55.911 54.840 0.007 0.000 0.747 315 L CB -0.388 41.712 42.059 0.069 0.000 0.896 315 L HN 0.140 nan 8.230 nan 0.000 0.432 316 A N -0.103 122.730 122.820 0.022 0.000 1.877 316 A HA -0.277 4.043 4.320 0.001 0.000 0.216 316 A C 2.375 179.963 177.584 0.006 0.000 1.186 316 A CA 2.086 54.135 52.037 0.020 0.000 0.620 316 A CB -0.478 18.534 19.000 0.020 0.000 0.822 316 A HN 0.341 nan 8.150 nan 0.000 0.443 317 K N -0.813 119.587 120.400 -0.000 0.000 2.026 317 K HA -0.154 4.167 4.320 0.001 0.000 0.208 317 K C 1.943 178.534 176.600 -0.015 0.000 1.048 317 K CA 1.603 57.886 56.287 -0.006 0.000 0.929 317 K CB -0.310 32.185 32.500 -0.008 0.000 0.713 317 K HN 0.330 nan 8.250 nan 0.000 0.439 318 L N 1.920 123.128 121.223 -0.025 0.000 2.017 318 L HA -0.157 4.184 4.340 0.001 0.000 0.208 318 L C 1.682 178.531 176.870 -0.034 0.000 1.073 318 L CA 1.880 56.696 54.840 -0.041 0.000 0.745 318 L CB -0.358 41.660 42.059 -0.069 0.000 0.894 318 L HN 0.225 nan 8.230 nan 0.000 0.432 319 E N -0.792 119.395 120.200 -0.022 0.000 2.274 319 E HA -0.237 4.114 4.350 0.001 0.000 0.194 319 E C 2.054 178.653 176.600 -0.002 0.000 0.996 319 E CA 0.871 57.266 56.400 -0.008 0.000 0.840 319 E CB -0.064 29.647 29.700 0.017 0.000 0.772 319 E HN 0.474 nan 8.360 nan 0.000 0.491 320 K N 1.422 121.821 120.400 -0.002 0.000 2.057 320 K HA -0.107 4.214 4.320 0.001 0.000 0.206 320 K C 1.417 178.014 176.600 -0.005 0.000 1.050 320 K CA 0.447 56.734 56.287 -0.000 0.000 0.935 320 K CB 0.125 32.626 32.500 0.000 0.000 0.715 320 K HN -0.111 nan 8.250 nan 0.000 0.439 324 E N 0.479 120.677 120.200 -0.003 0.000 2.038 324 E HA -0.106 4.245 4.350 0.001 0.000 0.195 324 E C 1.378 177.975 176.600 -0.005 0.000 1.000 324 E CA 1.222 57.620 56.400 -0.003 0.000 0.803 324 E CB -0.072 29.626 29.700 -0.004 0.000 0.750 324 E HN 0.284 nan 8.360 nan 0.000 0.448 325 R N 0.869 121.364 120.500 -0.008 0.000 2.325 325 R HA 0.079 4.420 4.340 0.001 0.000 0.214 325 R C -0.161 176.132 176.300 -0.012 0.000 0.961 325 R CA 0.384 56.477 56.100 -0.011 0.000 1.086 325 R CB 0.017 30.308 30.300 -0.014 0.000 1.037 325 R HN 0.257 nan 8.270 nan 0.000 0.493 326 E N 0.512 120.707 120.200 -0.009 0.000 3.386 326 E HA 0.259 4.610 4.350 0.001 0.000 0.236 326 E C -0.197 176.400 176.600 -0.004 0.000 1.227 326 E CA -0.179 56.216 56.400 -0.008 0.000 0.970 326 E CB 1.307 31.002 29.700 -0.008 0.000 1.343 326 E HN 0.211 nan 8.360 nan 0.000 0.397 327 Q N 0.000 119.797 119.800 -0.004 0.000 2.315 327 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 327 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 327 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 327 Q HN 0.000 nan 8.270 nan 0.000 0.481