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 1rs8_1_A DATA FIRST_RESID 67 DATA SEQUENCE GPKFPRVKNW ELGSITYDTL CAQSQQDGPC TPRRCLGSLV LPRXXXXXXX DATA SEQUENCE XXXPPAEQLL SQARDFINQY YSSIKRSGSQ AHEERLQEVE AEVASTGTYH DATA SEQUENCE LRESELVFGA KQAWRNAPRC VGRIQWGKLQ VFDARDCSSA QEMFTYICNH DATA SEQUENCE IKYATNRGNL RSAITVFPQR APGRGDFRIW NSQLVRYAGY RQQDGSVRGD DATA SEQUENCE PANVEITELC IQHGWTPGNG RFDVLPLLLQ APDEAPELFV LPPELVLEVP DATA SEQUENCE LEHPTLEWFA ALGLRWYALP AVSNMLLEIG GLEFSAAPFS GWYMSTEIGT DATA SEQUENCE RNLCDPHRYN ILEDVAVCMD LDTRTTSSLW KDKAAVEINL AVLHSFQLAK DATA SEQUENCE VTIVDHHAAT VSFMKHLDNE QKARGGCPAD WAWIVPPISG SLTPVFHQEM DATA SEQUENCE VNYILSPAFR YQPDPW 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 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 67 G C 0.000 174.805 174.900 -0.159 0.000 0.946 67 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 68 P HA 0.294 nan 4.420 nan 0.000 0.266 68 P C -0.298 176.837 177.300 -0.275 0.000 1.195 68 P CA 0.189 63.057 63.100 -0.386 0.000 0.768 68 P CB 0.574 31.730 31.700 -0.906 0.000 0.838 69 K N 2.452 122.564 120.400 -0.480 0.000 2.862 69 K HA 0.223 4.551 4.320 0.012 0.000 0.229 69 K C -0.410 175.709 176.600 -0.800 0.000 1.107 69 K CA 0.077 56.014 56.287 -0.583 0.000 1.222 69 K CB -0.304 31.843 32.500 -0.589 0.000 1.067 69 K HN 0.389 nan 8.250 nan 0.000 0.464 70 F N 0.233 120.223 119.950 0.066 0.000 2.620 70 F HA 0.345 4.880 4.527 0.013 0.000 0.320 70 F C -2.261 173.643 175.800 0.174 0.000 1.069 70 F CA -3.180 54.875 58.000 0.092 0.000 0.953 70 F CB 0.567 39.616 39.000 0.081 0.000 1.322 70 F HN -0.170 nan 8.300 nan 0.000 0.479 71 P HA -0.023 nan 4.420 nan 0.000 0.261 71 P C -0.756 176.621 177.300 0.128 0.000 1.173 71 P CA 0.058 63.260 63.100 0.170 0.000 0.760 71 P CB 0.416 32.191 31.700 0.124 0.000 0.783 72 R N 3.381 123.881 120.500 0.000 0.000 2.221 72 R HA 0.356 4.704 4.340 0.012 0.000 0.327 72 R C -1.202 174.970 176.300 -0.212 0.000 1.033 72 R CA -0.493 55.402 56.100 -0.342 0.000 0.887 72 R CB 0.465 30.581 30.300 -0.307 0.000 1.057 72 R HN 0.228 nan 8.270 nan 0.000 0.455 73 V N 5.294 125.054 119.914 -0.257 0.000 2.417 73 V HA 0.369 4.496 4.120 0.012 0.000 0.291 73 V C -0.176 175.827 176.094 -0.150 0.000 1.024 73 V CA -0.652 61.580 62.300 -0.112 0.000 0.861 73 V CB 1.488 33.287 31.823 -0.041 0.000 0.985 73 V HN 0.724 nan 8.190 nan 0.000 0.436 74 K N 3.818 124.156 120.400 -0.102 0.000 2.318 74 K HA 0.456 4.783 4.320 0.012 0.000 0.249 74 K C -0.834 175.676 176.600 -0.149 0.000 0.942 74 K CA -0.744 55.407 56.287 -0.227 0.000 0.808 74 K CB 1.794 34.003 32.500 -0.484 0.000 1.189 74 K HN 0.703 nan 8.250 nan 0.000 0.428 75 N N 3.695 122.285 118.700 -0.184 0.000 2.424 75 N HA 0.132 4.879 4.740 0.012 0.000 0.271 75 N C -0.520 174.927 175.510 -0.104 0.000 0.985 75 N CA -0.390 52.661 53.050 0.002 0.000 0.921 75 N CB 0.567 39.081 38.487 0.044 0.000 1.149 75 N HN 0.671 nan 8.380 nan 0.000 0.492 76 W N 2.100 123.480 121.300 0.133 0.000 3.256 76 W HA 0.216 4.883 4.660 0.012 0.000 0.269 76 W C 1.934 178.510 176.519 0.094 0.000 1.310 76 W CA -0.280 57.135 57.345 0.116 0.000 1.673 76 W CB 0.343 29.889 29.460 0.142 0.000 1.115 76 W HN 0.661 nan 8.180 nan 0.000 0.686 77 E N 0.349 120.681 120.200 0.219 0.000 2.099 77 E HA -0.048 4.309 4.350 0.012 0.000 0.191 77 E C 1.699 178.320 176.600 0.036 0.000 0.962 77 E CA 0.846 57.285 56.400 0.065 0.000 0.826 77 E CB -0.134 29.548 29.700 -0.030 0.000 0.788 77 E HN 0.237 nan 8.360 nan 0.000 0.461 78 L N -0.767 120.473 121.223 0.029 0.000 2.554 78 L HA 0.317 4.664 4.340 0.012 0.000 0.225 78 L C 1.518 178.368 176.870 -0.033 0.000 1.104 78 L CA 0.453 55.294 54.840 0.001 0.000 0.866 78 L CB 0.528 42.591 42.059 0.006 0.000 1.047 78 L HN 0.411 nan 8.230 nan 0.000 0.468 79 G N 0.562 109.318 108.800 -0.073 0.000 2.184 79 G HA2 -0.325 3.642 3.960 0.012 0.000 0.264 79 G HA3 -0.325 3.642 3.960 0.012 0.000 0.264 79 G C 0.454 175.256 174.900 -0.164 0.000 0.975 79 G CA 0.476 45.483 45.100 -0.154 0.000 0.642 79 G HN 0.476 nan 8.290 nan 0.000 0.536 80 S N -0.052 115.579 115.700 -0.116 0.000 2.593 80 S HA 0.749 5.227 4.470 0.012 0.000 0.269 80 S C 0.254 174.769 174.600 -0.142 0.000 1.334 80 S CA -0.360 57.780 58.200 -0.099 0.000 1.015 80 S CB 1.832 64.998 63.200 -0.056 0.000 0.912 80 S HN 0.546 nan 8.310 nan 0.000 0.541 81 I N 1.363 121.861 120.570 -0.120 0.000 2.828 81 I HA 0.593 4.770 4.170 0.012 0.000 0.302 81 I C 0.058 176.101 176.117 -0.124 0.000 1.101 81 I CA -0.342 60.857 61.300 -0.167 0.000 1.031 81 I CB 2.036 39.923 38.000 -0.188 0.000 1.231 81 I HN 1.071 nan 8.210 nan 0.000 0.427 82 T N 0.990 115.429 114.554 -0.193 0.000 2.816 82 T HA 0.687 5.044 4.350 0.012 0.000 0.299 82 T C -1.602 172.956 174.700 -0.236 0.000 1.230 82 T CA -0.665 61.382 62.100 -0.089 0.000 1.007 82 T CB 2.025 70.870 68.868 -0.038 0.000 1.289 82 T HN 0.295 nan 8.240 nan 0.000 0.508 83 Y N 0.165 120.472 120.300 0.012 0.000 2.425 83 Y HA 0.513 5.070 4.550 0.012 0.000 0.344 83 Y C -0.155 175.740 175.900 -0.007 0.000 0.969 83 Y CA -0.961 57.167 58.100 0.046 0.000 1.052 83 Y CB 1.886 40.411 38.460 0.109 0.000 1.215 83 Y HN 0.747 nan 8.280 nan 0.000 0.451 84 D N 1.820 122.298 120.400 0.129 0.000 2.313 84 D HA 0.113 4.761 4.640 0.012 0.000 0.239 84 D C 0.528 176.757 176.300 -0.119 0.000 1.142 84 D CA 0.120 54.133 54.000 0.022 0.000 0.847 84 D CB 1.354 42.198 40.800 0.073 0.000 1.082 84 D HN 0.812 nan 8.370 nan 0.000 0.480 85 T N 1.124 115.487 114.554 -0.319 0.000 3.001 85 T HA -0.036 4.321 4.350 0.012 0.000 0.251 85 T C 1.776 176.248 174.700 -0.379 0.000 1.040 85 T CA -0.284 61.413 62.100 -0.671 0.000 0.985 85 T CB 0.157 68.496 68.868 -0.883 0.000 1.011 85 T HN 0.260 nan 8.240 nan 0.000 0.509 86 L N 2.485 123.569 121.223 -0.232 0.000 2.275 86 L HA 0.095 4.443 4.340 0.012 0.000 0.215 86 L C 2.484 179.185 176.870 -0.281 0.000 1.119 86 L CA 0.896 55.647 54.840 -0.149 0.000 0.790 86 L CB -0.932 41.130 42.059 0.005 0.000 0.919 86 L HN 0.636 nan 8.230 nan 0.000 0.443 87 C N -1.697 117.246 119.300 -0.594 0.000 2.419 87 C HA 0.093 4.560 4.460 0.012 0.000 0.283 87 C C 2.784 177.520 174.990 -0.424 0.000 1.373 87 C CA 0.139 58.521 59.018 -1.060 0.000 1.781 87 C CB -2.227 24.897 27.740 -1.026 0.000 1.886 87 C HN 0.583 nan 8.230 nan 0.000 0.520 88 A N 0.255 122.940 122.820 -0.226 0.000 2.070 88 A HA -0.098 4.229 4.320 0.012 0.000 0.220 88 A C 2.252 179.799 177.584 -0.061 0.000 1.159 88 A CA 1.426 53.413 52.037 -0.082 0.000 0.656 88 A CB -0.402 18.584 19.000 -0.023 0.000 0.800 88 A HN 0.670 nan 8.150 nan 0.000 0.453 89 Q N 0.038 119.793 119.800 -0.074 0.000 2.432 89 Q HA 0.080 4.427 4.340 0.012 0.000 0.205 89 Q C 0.918 176.927 176.000 0.015 0.000 0.945 89 Q CA 0.400 56.194 55.803 -0.015 0.000 0.924 89 Q CB -0.461 28.277 28.738 0.000 0.000 1.016 89 Q HN 0.521 nan 8.270 nan 0.000 0.503 90 S N 0.783 116.485 115.700 0.003 0.000 2.549 90 S HA 0.027 4.504 4.470 0.012 0.000 0.286 90 S C 0.587 175.211 174.600 0.040 0.000 1.314 90 S CA 0.196 58.431 58.200 0.058 0.000 1.062 90 S CB 0.478 63.727 63.200 0.081 0.000 0.865 90 S HN 0.235 nan 8.310 nan 0.000 0.498 91 Q N 2.258 122.087 119.800 0.049 0.000 2.112 91 Q HA 0.223 4.571 4.340 0.012 0.000 0.222 91 Q C -0.832 175.190 176.000 0.037 0.000 0.798 91 Q CA -0.032 55.794 55.803 0.039 0.000 1.060 91 Q CB 0.905 29.668 28.738 0.042 0.000 1.184 91 Q HN 0.694 nan 8.270 nan 0.000 0.475 92 Q N 0.865 120.690 119.800 0.042 0.000 2.292 92 Q HA 0.259 4.606 4.340 0.012 0.000 0.270 92 Q C -1.375 174.650 176.000 0.042 0.000 1.024 92 Q CA -0.708 55.117 55.803 0.035 0.000 0.768 92 Q CB 1.951 30.706 28.738 0.028 0.000 1.250 92 Q HN 0.036 nan 8.270 nan 0.000 0.447 93 D N 1.674 122.095 120.400 0.034 0.000 2.414 93 D HA 0.185 4.833 4.640 0.012 0.000 0.242 93 D C 0.501 176.824 176.300 0.038 0.000 1.129 93 D CA 0.346 54.368 54.000 0.037 0.000 0.885 93 D CB 1.151 41.969 40.800 0.029 0.000 1.198 93 D HN 0.643 nan 8.370 nan 0.000 0.437 94 G N 0.985 109.813 108.800 0.046 0.000 2.531 94 G HA2 0.304 4.271 3.960 0.012 0.000 0.253 94 G HA3 0.304 4.271 3.960 0.012 0.000 0.253 94 G C -1.433 173.489 174.900 0.036 0.000 1.439 94 G CA -0.493 44.633 45.100 0.043 0.000 1.056 94 G HN 0.393 nan 8.290 nan 0.000 0.555 95 P HA 0.226 nan 4.420 nan 0.000 0.264 95 P C 0.109 177.430 177.300 0.034 0.000 1.259 95 P CA -0.071 63.049 63.100 0.034 0.000 0.841 95 P CB 0.257 31.980 31.700 0.037 0.000 1.232 96 C N 0.587 119.909 119.300 0.037 0.000 2.347 96 C HA 0.729 5.197 4.460 0.012 0.000 0.366 96 C C 0.823 175.831 174.990 0.029 0.000 1.241 96 C CA 0.114 59.153 59.018 0.034 0.000 2.360 96 C CB 1.296 29.059 27.740 0.039 0.000 2.290 96 C HN 0.380 nan 8.230 nan 0.000 0.587 97 T N -2.385 112.184 114.554 0.024 0.000 2.821 97 T HA 0.395 4.752 4.350 0.012 0.000 0.306 97 T C -2.642 172.069 174.700 0.017 0.000 1.313 97 T CA -0.980 61.132 62.100 0.020 0.000 1.012 97 T CB 1.215 70.093 68.868 0.017 0.000 1.298 97 T HN 0.264 nan 8.240 nan 0.000 0.502 98 P HA 0.075 nan 4.420 nan 0.000 0.225 98 P C 1.374 178.679 177.300 0.009 0.000 1.148 98 P CA 0.474 63.581 63.100 0.011 0.000 0.779 98 P CB 0.157 31.863 31.700 0.009 0.000 0.780 99 R N -0.177 120.329 120.500 0.009 0.000 2.093 99 R HA -0.012 4.336 4.340 0.012 0.000 0.224 99 R C 0.625 176.930 176.300 0.008 0.000 1.101 99 R CA 0.843 56.948 56.100 0.008 0.000 0.979 99 R CB 0.243 30.548 30.300 0.008 0.000 0.877 99 R HN 0.075 nan 8.270 nan 0.000 0.441 100 R N -0.629 119.877 120.500 0.010 0.000 2.663 100 R HA 0.163 4.511 4.340 0.012 0.000 0.267 100 R C -1.816 174.493 176.300 0.015 0.000 1.038 100 R CA -0.754 55.352 56.100 0.011 0.000 0.886 100 R CB 0.210 30.517 30.300 0.011 0.000 1.249 100 R HN 0.067 nan 8.270 nan 0.000 0.463 101 C N 3.421 122.729 119.300 0.014 0.000 2.273 101 C HA 0.570 5.037 4.460 0.012 0.000 0.328 101 C C 0.721 175.727 174.990 0.027 0.000 1.275 101 C CA -0.696 58.334 59.018 0.019 0.000 1.704 101 C CB -0.910 26.837 27.740 0.012 0.000 2.326 101 C HN 0.732 nan 8.230 nan 0.000 0.517 102 L N 5.845 127.089 121.223 0.035 0.000 3.017 102 L HA 0.290 4.637 4.340 0.012 0.000 0.255 102 L C 2.046 178.951 176.870 0.059 0.000 1.247 102 L CA 0.211 55.077 54.840 0.044 0.000 1.038 102 L CB -0.126 41.958 42.059 0.041 0.000 1.380 102 L HN 1.008 nan 8.230 nan 0.000 0.548 103 G N 0.321 109.158 108.800 0.061 0.000 2.448 103 G HA2 -0.261 3.707 3.960 0.012 0.000 0.219 103 G HA3 -0.261 3.707 3.960 0.012 0.000 0.219 103 G C 1.569 176.540 174.900 0.118 0.000 1.127 103 G CA 1.127 46.275 45.100 0.081 0.000 0.766 103 G HN 0.518 nan 8.290 nan 0.000 0.552 104 S N -0.642 115.125 115.700 0.111 0.000 2.593 104 S HA 0.356 4.834 4.470 0.012 0.000 0.217 104 S C 0.514 175.207 174.600 0.154 0.000 0.966 104 S CA -0.464 57.822 58.200 0.144 0.000 0.914 104 S CB 0.004 63.268 63.200 0.107 0.000 0.776 104 S HN -0.022 nan 8.310 nan 0.000 0.523 105 L N 2.049 123.350 121.223 0.130 0.000 2.349 105 L HA 0.332 4.680 4.340 0.012 0.000 0.275 105 L C 1.361 178.334 176.870 0.172 0.000 1.115 105 L CA 0.019 54.935 54.840 0.126 0.000 0.820 105 L CB 1.067 43.178 42.059 0.087 0.000 1.135 105 L HN -0.019 nan 8.230 nan 0.000 0.445 106 V N 3.068 123.100 119.914 0.196 0.000 2.244 106 V HA -0.112 4.015 4.120 0.012 0.000 0.244 106 V C 0.792 177.006 176.094 0.199 0.000 1.042 106 V CA 1.094 63.550 62.300 0.259 0.000 1.006 106 V CB -0.404 31.563 31.823 0.239 0.000 0.641 106 V HN 0.476 nan 8.190 nan 0.000 0.446 107 L N 3.157 124.454 121.223 0.124 0.000 2.265 107 L HA 0.429 4.776 4.340 0.012 0.000 0.289 107 L C -2.414 174.511 176.870 0.093 0.000 1.033 107 L CA -1.386 53.523 54.840 0.115 0.000 0.814 107 L CB 1.149 43.233 42.059 0.041 0.000 1.203 107 L HN 0.195 nan 8.230 nan 0.000 0.423 108 P HA 0.402 nan 4.420 nan 0.000 0.297 108 P C -0.736 176.594 177.300 0.050 0.000 1.342 108 P CA -0.726 62.411 63.100 0.062 0.000 0.801 108 P CB 1.668 33.398 31.700 0.050 0.000 0.920 121 P HA 0.097 nan 4.420 nan 0.000 0.249 121 P C 1.306 178.620 177.300 0.024 0.000 1.140 121 P CA 0.922 64.032 63.100 0.017 0.000 0.803 121 P CB -0.049 31.660 31.700 0.014 0.000 0.745 122 A N 4.193 127.030 122.820 0.028 0.000 1.997 122 A HA -0.380 3.947 4.320 0.012 0.000 0.226 122 A C 2.156 179.759 177.584 0.031 0.000 1.327 122 A CA 2.439 54.497 52.037 0.035 0.000 0.693 122 A CB -1.156 17.863 19.000 0.031 0.000 0.832 122 A HN 0.610 nan 8.150 nan 0.000 0.497 123 E N -1.118 119.096 120.200 0.023 0.000 2.033 123 E HA -0.316 4.041 4.350 0.012 0.000 0.199 123 E C 2.318 178.934 176.600 0.026 0.000 1.011 123 E CA 1.676 58.088 56.400 0.020 0.000 0.815 123 E CB -0.258 29.452 29.700 0.016 0.000 0.755 123 E HN 0.805 nan 8.360 nan 0.000 0.451 124 Q N 0.080 119.896 119.800 0.027 0.000 2.050 124 Q HA -0.207 4.141 4.340 0.012 0.000 0.202 124 Q C 2.405 178.432 176.000 0.044 0.000 0.980 124 Q CA 1.577 57.399 55.803 0.031 0.000 0.840 124 Q CB -0.177 28.576 28.738 0.025 0.000 0.898 124 Q HN 0.358 nan 8.270 nan 0.000 0.424 125 L N 0.692 121.946 121.223 0.051 0.000 2.046 125 L HA -0.165 4.183 4.340 0.012 0.000 0.208 125 L C 2.137 179.063 176.870 0.093 0.000 1.077 125 L CA 1.452 56.341 54.840 0.082 0.000 0.747 125 L CB -0.955 41.160 42.059 0.093 0.000 0.896 125 L HN 0.345 nan 8.230 nan 0.000 0.432 126 L N -0.327 120.930 121.223 0.057 0.000 1.990 126 L HA -0.242 4.106 4.340 0.012 0.000 0.213 126 L C 2.753 179.640 176.870 0.027 0.000 1.072 126 L CA 2.480 57.334 54.840 0.024 0.000 0.755 126 L CB -1.108 40.958 42.059 0.012 0.000 0.889 126 L HN 0.707 nan 8.230 nan 0.000 0.432 127 S N -1.257 114.466 115.700 0.038 0.000 2.383 127 S HA -0.235 4.243 4.470 0.012 0.000 0.227 127 S C 1.787 176.432 174.600 0.074 0.000 1.026 127 S CA 1.038 59.265 58.200 0.045 0.000 0.981 127 S CB -0.358 62.865 63.200 0.038 0.000 0.818 127 S HN 0.549 nan 8.310 nan 0.000 0.472 128 Q N 0.919 120.772 119.800 0.087 0.000 2.084 128 Q HA 0.020 4.368 4.340 0.012 0.000 0.202 128 Q C 2.636 178.745 176.000 0.181 0.000 0.978 128 Q CA 1.464 57.339 55.803 0.119 0.000 0.844 128 Q CB -0.517 28.282 28.738 0.102 0.000 0.898 128 Q HN 0.800 nan 8.270 nan 0.000 0.426 129 A N 1.277 124.199 122.820 0.169 0.000 1.898 129 A HA -0.174 4.153 4.320 0.012 0.000 0.216 129 A C 1.996 179.671 177.584 0.152 0.000 1.181 129 A CA 1.088 53.235 52.037 0.184 0.000 0.620 129 A CB -0.349 18.605 19.000 -0.076 0.000 0.819 129 A HN 0.205 nan 8.150 nan 0.000 0.442 130 R N -0.478 120.071 120.500 0.081 0.000 2.081 130 R HA -0.175 4.173 4.340 0.012 0.000 0.235 130 R C 1.971 178.350 176.300 0.130 0.000 1.131 130 R CA 1.661 57.807 56.100 0.076 0.000 0.960 130 R CB -0.547 29.774 30.300 0.035 0.000 0.856 130 R HN 0.691 nan 8.270 nan 0.000 0.436 131 D N 0.291 120.778 120.400 0.146 0.000 2.097 131 D HA -0.202 4.446 4.640 0.012 0.000 0.195 131 D C 1.680 178.106 176.300 0.210 0.000 0.989 131 D CA 0.976 55.070 54.000 0.156 0.000 0.827 131 D CB -0.095 40.793 40.800 0.146 0.000 0.966 131 D HN 0.106 nan 8.370 nan 0.000 0.456 132 F N 0.897 120.936 119.950 0.148 0.000 2.102 132 F HA -0.117 4.416 4.527 0.011 0.000 0.298 132 F C 1.987 177.925 175.800 0.229 0.000 1.105 132 F CA 1.098 59.218 58.000 0.200 0.000 1.239 132 F CB -0.320 38.806 39.000 0.210 0.000 0.991 132 F HN 0.001 nan 8.300 nan 0.000 0.474 133 I N 0.929 121.521 120.570 0.035 0.000 2.264 133 I HA -0.310 3.867 4.170 0.012 0.000 0.248 133 I C 1.996 178.165 176.117 0.087 0.000 1.111 133 I CA 1.207 62.532 61.300 0.042 0.000 1.382 133 I CB -1.605 36.530 38.000 0.225 0.000 1.060 133 I HN 0.257 nan 8.210 nan 0.000 0.418 134 N N 0.796 119.569 118.700 0.122 0.000 2.142 134 N HA -0.179 4.569 4.740 0.012 0.000 0.186 134 N C 1.833 177.289 175.510 -0.091 0.000 1.023 134 N CA 1.032 54.133 53.050 0.085 0.000 0.852 134 N CB -0.311 38.266 38.487 0.150 0.000 0.998 134 N HN 0.506 nan 8.380 nan 0.000 0.424 135 Q N -0.456 119.301 119.800 -0.071 0.000 2.084 135 Q HA -0.181 4.166 4.340 0.012 0.000 0.202 135 Q C 1.797 177.586 176.000 -0.351 0.000 0.978 135 Q CA 1.276 57.042 55.803 -0.062 0.000 0.844 135 Q CB -0.209 28.625 28.738 0.160 0.000 0.898 135 Q HN 0.449 nan 8.270 nan 0.000 0.426 136 Y N -0.026 119.809 120.300 -0.774 0.000 2.109 136 Y HA -0.276 4.280 4.550 0.011 0.000 0.285 136 Y C 1.745 177.105 175.900 -0.901 0.000 1.131 136 Y CA 1.583 58.931 58.100 -1.253 0.000 1.121 136 Y CB -0.661 37.115 38.460 -1.140 0.000 0.987 136 Y HN 0.066 nan 8.280 nan 0.000 0.495 137 Y N -0.531 119.300 120.300 -0.781 0.000 2.315 137 Y HA -0.222 4.336 4.550 0.013 0.000 0.288 137 Y C 3.028 178.554 175.900 -0.623 0.000 1.154 137 Y CA 1.707 59.334 58.100 -0.789 0.000 1.229 137 Y CB -0.645 37.277 38.460 -0.897 0.000 0.980 137 Y HN 0.176 nan 8.280 nan 0.000 0.540 138 S N -0.684 114.769 115.700 -0.411 0.000 2.355 138 S HA -0.203 4.274 4.470 0.012 0.000 0.222 138 S C 2.377 176.800 174.600 -0.294 0.000 1.031 138 S CA 1.395 59.435 58.200 -0.266 0.000 0.993 138 S CB -0.603 62.496 63.200 -0.169 0.000 0.859 138 S HN 0.631 nan 8.310 nan 0.000 0.453 139 S N 1.927 117.367 115.700 -0.432 0.000 2.419 139 S HA -0.085 4.393 4.470 0.012 0.000 0.233 139 S C 1.726 176.112 174.600 -0.356 0.000 1.016 139 S CA 1.270 59.260 58.200 -0.349 0.000 0.974 139 S CB -0.883 62.026 63.200 -0.485 0.000 0.786 139 S HN 0.761 nan 8.310 nan 0.000 0.492 140 I N -3.389 116.860 120.570 -0.536 0.000 3.883 140 I HA 0.367 4.544 4.170 0.012 0.000 0.326 140 I C -0.144 175.819 176.117 -0.256 0.000 1.283 140 I CA -0.281 60.769 61.300 -0.416 0.000 1.161 140 I CB -0.044 37.599 38.000 -0.594 0.000 1.012 140 I HN -0.076 nan 8.210 nan 0.000 0.421 141 K N 1.798 122.064 120.400 -0.223 0.000 3.251 141 K HA -0.111 4.217 4.320 0.012 0.000 0.282 141 K C -0.100 176.442 176.600 -0.097 0.000 1.201 141 K CA 0.473 56.680 56.287 -0.134 0.000 0.827 141 K CB -2.050 30.391 32.500 -0.098 0.000 1.286 141 K HN 0.539 nan 8.250 nan 0.000 0.503 142 R N -0.377 120.064 120.500 -0.098 0.000 2.690 142 R HA 0.118 4.466 4.340 0.012 0.000 0.419 142 R C 0.039 176.339 176.300 -0.001 0.000 1.090 142 R CA -0.315 55.777 56.100 -0.014 0.000 1.064 142 R CB 0.986 31.325 30.300 0.065 0.000 1.391 142 R HN 0.139 nan 8.270 nan 0.000 0.586 143 S N 0.048 115.720 115.700 -0.046 0.000 2.515 143 S HA 0.278 4.756 4.470 0.012 0.000 0.285 143 S C 1.322 176.002 174.600 0.133 0.000 1.265 143 S CA 1.380 59.577 58.200 -0.004 0.000 1.079 143 S CB 0.254 63.435 63.200 -0.032 0.000 0.877 143 S HN 0.757 nan 8.310 nan 0.000 0.493 144 G N 3.343 112.377 108.800 0.390 0.000 2.176 144 G HA2 -0.292 3.676 3.960 0.012 0.000 0.253 144 G HA3 -0.292 3.676 3.960 0.012 0.000 0.253 144 G C 0.366 175.274 174.900 0.015 0.000 0.979 144 G CA 0.453 45.619 45.100 0.111 0.000 0.641 144 G HN 1.439 nan 8.290 nan 0.000 0.530 145 S N -0.748 114.975 115.700 0.039 0.000 2.632 145 S HA 0.404 4.882 4.470 0.012 0.000 0.254 145 S C 1.427 175.993 174.600 -0.057 0.000 1.291 145 S CA 0.830 59.024 58.200 -0.010 0.000 0.974 145 S CB 0.906 64.110 63.200 0.008 0.000 1.016 145 S HN 0.613 nan 8.310 nan 0.000 0.579 146 Q N -0.053 119.718 119.800 -0.048 0.000 2.096 146 Q HA 0.011 4.358 4.340 0.012 0.000 0.197 146 Q C 2.240 178.192 176.000 -0.079 0.000 0.964 146 Q CA 1.090 56.856 55.803 -0.061 0.000 0.838 146 Q CB -0.764 27.954 28.738 -0.034 0.000 0.906 146 Q HN 0.878 nan 8.270 nan 0.000 0.444 147 A N 0.374 123.163 122.820 -0.051 0.000 1.933 147 A HA -0.250 4.077 4.320 0.012 0.000 0.218 147 A C 1.895 179.309 177.584 -0.282 0.000 1.175 147 A CA 1.717 53.733 52.037 -0.034 0.000 0.628 147 A CB -1.030 18.043 19.000 0.122 0.000 0.814 147 A HN 0.709 nan 8.150 nan 0.000 0.444 148 H N -0.632 118.031 119.070 -0.679 0.000 2.299 148 H HA -0.097 4.466 4.556 0.013 0.000 0.302 148 H C 1.843 176.826 175.328 -0.575 0.000 1.078 148 H CA 1.196 56.526 56.048 -1.196 0.000 1.323 148 H CB 0.096 29.393 29.762 -0.776 0.000 1.381 148 H HN 0.426 nan 8.280 nan 0.000 0.498 149 E N 0.654 120.631 120.200 -0.372 0.000 2.204 149 E HA -0.158 4.200 4.350 0.012 0.000 0.195 149 E C 1.988 178.470 176.600 -0.195 0.000 0.990 149 E CA 0.910 57.117 56.400 -0.321 0.000 0.821 149 E CB -0.064 29.500 29.700 -0.227 0.000 0.750 149 E HN 0.717 nan 8.360 nan 0.000 0.477 150 E N 0.500 120.612 120.200 -0.147 0.000 2.051 150 E HA -0.136 4.222 4.350 0.012 0.000 0.189 150 E C 2.185 178.759 176.600 -0.043 0.000 0.979 150 E CA 0.554 56.910 56.400 -0.074 0.000 0.803 150 E CB -0.070 29.608 29.700 -0.036 0.000 0.761 150 E HN -0.063 nan 8.360 nan 0.000 0.451 151 R N 1.599 122.077 120.500 -0.037 0.000 2.091 151 R HA -0.112 4.235 4.340 0.012 0.000 0.238 151 R C 2.130 178.444 176.300 0.022 0.000 1.136 151 R CA 1.258 57.396 56.100 0.063 0.000 0.959 151 R CB -0.730 29.706 30.300 0.226 0.000 0.856 151 R HN 0.156 nan 8.270 nan 0.000 0.437 152 L N 0.300 121.498 121.223 -0.040 0.000 2.083 152 L HA -0.224 4.123 4.340 0.012 0.000 0.209 152 L C 2.524 179.354 176.870 -0.068 0.000 1.083 152 L CA 1.350 56.153 54.840 -0.062 0.000 0.752 152 L CB -0.506 41.470 42.059 -0.137 0.000 0.899 152 L HN 0.292 nan 8.230 nan 0.000 0.433 153 Q N -0.248 119.512 119.800 -0.067 0.000 2.050 153 Q HA -0.270 4.078 4.340 0.012 0.000 0.202 153 Q C 2.034 178.018 176.000 -0.028 0.000 0.980 153 Q CA 1.695 57.468 55.803 -0.049 0.000 0.840 153 Q CB -0.236 28.474 28.738 -0.047 0.000 0.898 153 Q HN 0.567 nan 8.270 nan 0.000 0.424 154 E N 0.195 120.389 120.200 -0.011 0.000 2.038 154 E HA -0.157 4.201 4.350 0.012 0.000 0.195 154 E C 2.107 178.711 176.600 0.007 0.000 1.000 154 E CA 1.397 57.805 56.400 0.015 0.000 0.803 154 E CB 0.152 29.878 29.700 0.043 0.000 0.750 154 E HN 0.088 nan 8.360 nan 0.000 0.448 155 V N 0.989 120.882 119.914 -0.035 0.000 2.332 155 V HA -0.272 3.855 4.120 0.012 0.000 0.248 155 V C 2.165 178.186 176.094 -0.123 0.000 1.055 155 V CA 2.278 64.489 62.300 -0.148 0.000 1.038 155 V CB -0.548 31.068 31.823 -0.345 0.000 0.651 155 V HN 0.298 nan 8.190 nan 0.000 0.450 156 E N -0.203 119.947 120.200 -0.083 0.000 2.106 156 E HA -0.146 4.212 4.350 0.012 0.000 0.192 156 E C 2.295 178.888 176.600 -0.012 0.000 0.984 156 E CA 1.266 57.637 56.400 -0.049 0.000 0.806 156 E CB -0.357 29.317 29.700 -0.044 0.000 0.750 156 E HN 0.612 nan 8.360 nan 0.000 0.458 157 A N 1.048 123.866 122.820 -0.002 0.000 1.845 157 A HA -0.288 4.040 4.320 0.012 0.000 0.215 157 A C 2.094 179.700 177.584 0.037 0.000 1.195 157 A CA 1.847 53.893 52.037 0.015 0.000 0.616 157 A CB -0.676 18.333 19.000 0.016 0.000 0.832 157 A HN 0.287 nan 8.150 nan 0.000 0.443 158 E N -0.417 119.818 120.200 0.058 0.000 2.070 158 E HA -0.173 4.184 4.350 0.012 0.000 0.197 158 E C 1.839 178.509 176.600 0.118 0.000 1.004 158 E CA 1.754 58.217 56.400 0.105 0.000 0.805 158 E CB -0.190 29.611 29.700 0.168 0.000 0.744 158 E HN 0.283 nan 8.360 nan 0.000 0.451 159 V N 0.904 120.882 119.914 0.105 0.000 2.490 159 V HA -0.242 3.886 4.120 0.012 0.000 0.250 159 V C 2.335 178.470 176.094 0.068 0.000 1.061 159 V CA 1.612 63.977 62.300 0.109 0.000 1.064 159 V CB -0.646 31.224 31.823 0.079 0.000 0.670 159 V HN 0.460 nan 8.190 nan 0.000 0.461 160 A N 0.579 123.426 122.820 0.046 0.000 1.902 160 A HA -0.175 4.152 4.320 0.012 0.000 0.217 160 A C 2.405 180.012 177.584 0.037 0.000 1.181 160 A CA 2.242 54.299 52.037 0.033 0.000 0.623 160 A CB -0.467 18.546 19.000 0.021 0.000 0.818 160 A HN 0.689 nan 8.150 nan 0.000 0.443 161 S N -2.140 113.587 115.700 0.045 0.000 2.524 161 S HA 0.042 4.520 4.470 0.012 0.000 0.215 161 S C 1.301 175.932 174.600 0.052 0.000 0.986 161 S CA 1.026 59.251 58.200 0.042 0.000 0.911 161 S CB -0.178 63.044 63.200 0.038 0.000 0.805 161 S HN 0.732 nan 8.310 nan 0.000 0.501 162 T N -4.120 110.475 114.554 0.068 0.000 2.958 162 T HA 0.561 4.919 4.350 0.012 0.000 0.256 162 T C 1.650 176.392 174.700 0.070 0.000 0.983 162 T CA 0.800 62.945 62.100 0.076 0.000 0.924 162 T CB 0.195 69.128 68.868 0.108 0.000 1.136 162 T HN 1.096 nan 8.240 nan 0.000 0.506 163 G N 0.565 109.408 108.800 0.072 0.000 2.299 163 G HA2 -0.249 3.718 3.960 0.012 0.000 0.237 163 G HA3 -0.249 3.718 3.960 0.012 0.000 0.237 163 G C 0.324 175.270 174.900 0.078 0.000 1.027 163 G CA 0.731 45.867 45.100 0.061 0.000 0.619 163 G HN 0.957 nan 8.290 nan 0.000 0.513 164 T N -1.211 113.400 114.554 0.096 0.000 2.573 164 T HA 0.777 5.135 4.350 0.012 0.000 0.259 164 T C -0.838 174.008 174.700 0.243 0.000 0.886 164 T CA 0.685 62.842 62.100 0.095 0.000 1.110 164 T CB 1.350 70.183 68.868 -0.059 0.000 1.421 164 T HN 1.690 nan 8.240 nan 0.000 0.523 165 Y N -1.095 119.201 120.300 -0.007 0.000 2.814 165 Y HA 0.695 5.253 4.550 0.012 0.000 0.348 165 Y C -1.951 173.959 175.900 0.017 0.000 1.245 165 Y CA -1.287 56.880 58.100 0.113 0.000 1.086 165 Y CB 0.414 38.936 38.460 0.104 0.000 1.373 165 Y HN 0.743 nan 8.280 nan 0.000 0.451 166 H N 1.053 120.176 119.070 0.088 0.000 2.679 166 H HA 0.719 5.282 4.556 0.012 0.000 0.367 166 H C -0.895 174.517 175.328 0.141 0.000 1.162 166 H CA -0.933 55.108 56.048 -0.011 0.000 1.181 166 H CB 1.871 31.657 29.762 0.041 0.000 1.693 166 H HN 0.758 nan 8.280 nan 0.000 0.538 167 L N 1.949 123.282 121.223 0.182 0.000 2.357 167 L HA 0.501 4.848 4.340 0.012 0.000 0.273 167 L C 0.630 177.591 176.870 0.152 0.000 1.080 167 L CA -0.762 54.206 54.840 0.215 0.000 0.803 167 L CB 0.946 43.099 42.059 0.157 0.000 1.174 167 L HN 0.420 nan 8.230 nan 0.000 0.443 168 R N 0.760 121.320 120.500 0.099 0.000 2.637 168 R HA 0.057 4.404 4.340 0.012 0.000 0.269 168 R C 1.061 177.360 176.300 -0.002 0.000 1.089 168 R CA -0.465 55.658 56.100 0.039 0.000 1.177 168 R CB 0.816 31.116 30.300 0.001 0.000 1.091 168 R HN 0.659 nan 8.270 nan 0.000 0.540 169 E N 0.983 121.182 120.200 -0.002 0.000 2.048 169 E HA -0.287 4.070 4.350 0.012 0.000 0.202 169 E C 1.565 178.147 176.600 -0.030 0.000 1.021 169 E CA 2.481 58.872 56.400 -0.015 0.000 0.825 169 E CB 0.000 29.697 29.700 -0.004 0.000 0.756 169 E HN 0.678 nan 8.360 nan 0.000 0.454 170 S N -0.146 115.533 115.700 -0.035 0.000 2.423 170 S HA -0.149 4.328 4.470 0.012 0.000 0.231 170 S C 1.715 176.260 174.600 -0.092 0.000 1.014 170 S CA 1.208 59.400 58.200 -0.014 0.000 0.965 170 S CB -0.229 62.999 63.200 0.046 0.000 0.785 170 S HN 0.329 nan 8.310 nan 0.000 0.495 171 E N 0.790 120.826 120.200 -0.274 0.000 2.072 171 E HA -0.025 4.333 4.350 0.012 0.000 0.190 171 E C 2.029 178.722 176.600 0.155 0.000 0.982 171 E CA 1.055 57.283 56.400 -0.287 0.000 0.803 171 E CB -0.299 29.275 29.700 -0.211 0.000 0.755 171 E HN 0.465 nan 8.360 nan 0.000 0.453 172 L N 0.886 122.131 121.223 0.037 0.000 2.046 172 L HA -0.144 4.203 4.340 0.012 0.000 0.208 172 L C 2.179 179.023 176.870 -0.044 0.000 1.077 172 L CA 1.363 56.171 54.840 -0.052 0.000 0.747 172 L CB -0.309 41.671 42.059 -0.131 0.000 0.896 172 L HN -0.075 nan 8.230 nan 0.000 0.432 173 V N -0.330 119.585 119.914 0.001 0.000 2.343 173 V HA -0.305 3.822 4.120 0.012 0.000 0.247 173 V C 2.327 178.490 176.094 0.115 0.000 1.051 173 V CA 2.142 64.452 62.300 0.017 0.000 1.036 173 V CB -0.965 30.876 31.823 0.030 0.000 0.654 173 V HN 0.588 nan 8.190 nan 0.000 0.451 174 F N 2.060 122.062 119.950 0.086 0.000 2.075 174 F HA -0.022 4.512 4.527 0.011 0.000 0.297 174 F C 2.227 178.144 175.800 0.195 0.000 1.113 174 F CA 1.810 59.918 58.000 0.181 0.000 1.218 174 F CB -1.020 38.146 39.000 0.276 0.000 0.984 174 F HN 0.126 nan 8.300 nan 0.000 0.472 175 G N -0.161 108.700 108.800 0.101 0.000 2.440 175 G HA2 -0.246 3.722 3.960 0.012 0.000 0.218 175 G HA3 -0.246 3.722 3.960 0.012 0.000 0.218 175 G C 1.811 176.553 174.900 -0.263 0.000 1.154 175 G CA 0.931 45.973 45.100 -0.097 0.000 0.767 175 G HN 0.665 nan 8.290 nan 0.000 0.552 176 A N 0.693 123.387 122.820 -0.210 0.000 1.933 176 A HA -0.003 4.324 4.320 0.012 0.000 0.218 176 A C 2.308 179.845 177.584 -0.079 0.000 1.175 176 A CA 1.947 53.864 52.037 -0.201 0.000 0.628 176 A CB -0.319 18.591 19.000 -0.150 0.000 0.814 176 A HN 0.390 nan 8.150 nan 0.000 0.444 177 K N -0.853 119.535 120.400 -0.021 0.000 2.155 177 K HA -0.090 4.238 4.320 0.012 0.000 0.203 177 K C 2.267 178.874 176.600 0.012 0.000 1.052 177 K CA 1.120 57.498 56.287 0.151 0.000 0.948 177 K CB -0.086 32.561 32.500 0.245 0.000 0.728 177 K HN 0.394 nan 8.250 nan 0.000 0.448 178 Q N 0.251 119.880 119.800 -0.285 0.000 2.079 178 Q HA -0.057 4.290 4.340 0.012 0.000 0.200 178 Q C 2.226 178.056 176.000 -0.283 0.000 0.974 178 Q CA 1.399 56.960 55.803 -0.403 0.000 0.840 178 Q CB -0.279 28.138 28.738 -0.535 0.000 0.898 178 Q HN 0.294 nan 8.270 nan 0.000 0.430 179 A N 0.605 123.242 122.820 -0.305 0.000 1.892 179 A HA -0.209 4.119 4.320 0.012 0.000 0.218 179 A C 1.837 179.332 177.584 -0.149 0.000 1.188 179 A CA 1.626 53.410 52.037 -0.421 0.000 0.631 179 A CB -1.078 17.377 19.000 -0.908 0.000 0.822 179 A HN 0.553 nan 8.150 nan 0.000 0.447 180 W N 0.919 122.128 121.300 -0.151 0.000 2.354 180 W HA -0.151 4.516 4.660 0.010 0.000 0.315 180 W C 2.391 178.861 176.519 -0.081 0.000 1.206 180 W CA 1.681 59.036 57.345 0.017 0.000 1.290 180 W CB -0.779 28.696 29.460 0.026 0.000 1.152 180 W HN 0.384 nan 8.180 nan 0.000 0.489 181 R N 0.388 120.824 120.500 -0.106 0.000 2.105 181 R HA -0.200 4.148 4.340 0.012 0.000 0.239 181 R C 1.658 177.797 176.300 -0.267 0.000 1.135 181 R CA 1.920 57.758 56.100 -0.437 0.000 0.967 181 R CB -0.667 29.093 30.300 -0.901 0.000 0.861 181 R HN 0.110 nan 8.270 nan 0.000 0.442 182 N N 0.502 119.085 118.700 -0.196 0.000 2.494 182 N HA -0.003 4.744 4.740 0.012 0.000 0.182 182 N C -0.226 175.223 175.510 -0.100 0.000 1.076 182 N CA 0.747 53.705 53.050 -0.153 0.000 0.908 182 N CB 0.177 38.573 38.487 -0.152 0.000 0.967 182 N HN 0.202 nan 8.380 nan 0.000 0.449 183 A N 2.101 124.909 122.820 -0.020 0.000 2.496 183 A HA 0.188 4.516 4.320 0.012 0.000 0.278 183 A C -1.242 176.316 177.584 -0.042 0.000 1.137 183 A CA -0.861 51.176 52.037 0.000 0.000 0.805 183 A CB 0.221 19.291 19.000 0.116 0.000 1.077 183 A HN 0.026 nan 8.150 nan 0.000 0.513 184 P HA -0.102 nan 4.420 nan 0.000 0.222 184 P C 1.083 178.318 177.300 -0.108 0.000 1.147 184 P CA 1.096 64.126 63.100 -0.116 0.000 0.790 184 P CB 0.177 31.773 31.700 -0.174 0.000 0.780 185 R N -2.267 118.139 120.500 -0.156 0.000 2.334 185 R HA 0.160 4.507 4.340 0.012 0.000 0.216 185 R C 0.201 176.501 176.300 -0.001 0.000 0.905 185 R CA -0.128 55.896 56.100 -0.128 0.000 1.064 185 R CB -0.288 29.742 30.300 -0.449 0.000 1.046 185 R HN 0.163 nan 8.270 nan 0.000 0.508 186 C N 0.918 120.203 119.300 -0.024 0.000 2.303 186 C HA 0.201 4.668 4.460 0.012 0.000 0.341 186 C C 1.901 176.825 174.990 -0.110 0.000 1.244 186 C CA -0.624 58.400 59.018 0.010 0.000 1.765 186 C CB 0.403 28.222 27.740 0.131 0.000 2.379 186 C HN 0.279 nan 8.230 nan 0.000 0.530 187 V N 6.134 125.941 119.914 -0.178 0.000 3.461 187 V HA 0.190 4.317 4.120 0.012 0.000 0.267 187 V C 1.728 177.799 176.094 -0.039 0.000 1.186 187 V CA 2.087 64.165 62.300 -0.371 0.000 1.154 187 V CB -0.228 31.416 31.823 -0.297 0.000 0.802 187 V HN 1.067 nan 8.190 nan 0.000 0.474 188 G N -0.668 108.160 108.800 0.046 0.000 3.371 188 G HA2 0.064 4.032 3.960 0.012 0.000 0.248 188 G HA3 0.064 4.032 3.960 0.012 0.000 0.248 188 G C 1.203 176.139 174.900 0.059 0.000 1.161 188 G CA -0.351 44.801 45.100 0.087 0.000 0.796 188 G HN 0.432 nan 8.290 nan 0.000 0.539 189 R N -0.177 120.282 120.500 -0.067 0.000 2.341 189 R HA 0.094 4.441 4.340 0.012 0.000 0.213 189 R C 1.978 177.887 176.300 -0.652 0.000 1.082 189 R CA 0.236 56.019 56.100 -0.527 0.000 1.017 189 R CB -0.157 29.774 30.300 -0.615 0.000 0.860 189 R HN 0.440 nan 8.270 nan 0.000 0.473 190 I N 0.901 121.262 120.570 -0.347 0.000 2.700 190 I HA -0.238 3.940 4.170 0.012 0.000 0.261 190 I C 1.152 177.181 176.117 -0.148 0.000 1.219 190 I CA 1.209 62.455 61.300 -0.090 0.000 1.463 190 I CB 0.161 38.198 38.000 0.062 0.000 1.092 190 I HN 0.219 nan 8.210 nan 0.000 0.452 191 Q N 0.351 119.988 119.800 -0.270 0.000 2.360 191 Q HA -0.085 4.262 4.340 0.012 0.000 0.202 191 Q C 1.611 177.168 176.000 -0.738 0.000 0.915 191 Q CA 0.256 55.885 55.803 -0.290 0.000 0.943 191 Q CB -0.191 28.546 28.738 -0.001 0.000 1.064 191 Q HN 0.767 nan 8.270 nan 0.000 0.511 192 W N 0.454 121.015 121.300 -1.232 0.000 2.290 192 W HA -0.186 4.483 4.660 0.015 0.000 0.311 192 W C 1.206 177.408 176.519 -0.529 0.000 1.238 192 W CA 1.388 57.871 57.345 -1.437 0.000 1.255 192 W CB -1.363 27.469 29.460 -1.047 0.000 1.145 192 W HN 0.098 nan 8.180 nan 0.000 0.506 193 G N 1.138 109.084 108.800 -1.423 0.000 2.534 193 G HA2 -0.207 3.761 3.960 0.012 0.000 0.217 193 G HA3 -0.207 3.761 3.960 0.012 0.000 0.217 193 G C 1.129 175.757 174.900 -0.452 0.000 1.128 193 G CA 0.309 44.699 45.100 -1.182 0.000 0.784 193 G HN 0.308 nan 8.290 nan 0.000 0.542 194 K N 0.258 120.487 120.400 -0.285 0.000 2.598 194 K HA 0.453 4.781 4.320 0.012 0.000 0.226 194 K C -1.233 175.442 176.600 0.124 0.000 1.156 194 K CA -0.626 55.625 56.287 -0.060 0.000 1.122 194 K CB -0.061 32.423 32.500 -0.027 0.000 1.739 194 K HN 0.119 nan 8.250 nan 0.000 0.472 195 L N 2.166 123.464 121.223 0.126 0.000 2.356 195 L HA 0.359 4.707 4.340 0.012 0.000 0.277 195 L C -1.020 175.832 176.870 -0.030 0.000 0.996 195 L CA -0.436 54.503 54.840 0.166 0.000 0.822 195 L CB 1.811 44.064 42.059 0.323 0.000 1.256 195 L HN 0.271 nan 8.230 nan 0.000 0.413 196 Q N 3.602 123.318 119.800 -0.139 0.000 2.323 196 Q HA 0.397 4.745 4.340 0.012 0.000 0.257 196 Q C -1.432 174.174 176.000 -0.657 0.000 1.022 196 Q CA -0.096 55.449 55.803 -0.431 0.000 0.919 196 Q CB 0.953 29.339 28.738 -0.586 0.000 1.220 196 Q HN 0.549 nan 8.270 nan 0.000 0.427 197 V N 6.199 125.787 119.914 -0.543 0.000 2.406 197 V HA 0.339 4.466 4.120 0.012 0.000 0.272 197 V C -0.490 175.248 176.094 -0.593 0.000 1.043 197 V CA -0.399 61.626 62.300 -0.458 0.000 0.915 197 V CB 0.097 31.772 31.823 -0.246 0.000 0.988 197 V HN 0.603 nan 8.190 nan 0.000 0.466 198 F N 2.774 122.572 119.950 -0.254 0.000 2.388 198 F HA 0.376 4.907 4.527 0.007 0.000 0.358 198 F C 0.479 176.097 175.800 -0.304 0.000 1.122 198 F CA -1.089 56.752 58.000 -0.265 0.000 1.056 198 F CB 1.014 39.841 39.000 -0.289 0.000 1.155 198 F HN 0.416 nan 8.300 nan 0.000 0.461 199 D N 2.855 123.206 120.400 -0.082 0.000 2.317 199 D HA 0.442 5.089 4.640 0.012 0.000 0.252 199 D C -0.012 176.113 176.300 -0.293 0.000 1.174 199 D CA 0.221 54.112 54.000 -0.182 0.000 0.866 199 D CB 1.465 42.203 40.800 -0.103 0.000 1.127 199 D HN 0.654 nan 8.370 nan 0.000 0.467 200 A N 4.495 127.007 122.820 -0.513 0.000 2.594 200 A HA 0.142 4.469 4.320 0.012 0.000 0.292 200 A C 1.257 178.585 177.584 -0.427 0.000 1.026 200 A CA -0.398 51.152 52.037 -0.811 0.000 0.983 200 A CB 0.126 18.059 19.000 -1.778 0.000 1.233 200 A HN 0.554 nan 8.150 nan 0.000 0.519 201 R N 0.776 121.148 120.500 -0.214 0.000 2.346 201 R HA -0.048 4.300 4.340 0.012 0.000 0.199 201 R C 0.602 176.890 176.300 -0.020 0.000 1.015 201 R CA 1.098 57.147 56.100 -0.086 0.000 1.058 201 R CB 0.047 30.355 30.300 0.014 0.000 0.921 201 R HN 0.656 nan 8.270 nan 0.000 0.475 202 D N -0.879 119.523 120.400 0.005 0.000 2.398 202 D HA -0.051 4.596 4.640 0.012 0.000 0.210 202 D C 0.348 176.744 176.300 0.161 0.000 1.094 202 D CA -0.346 53.708 54.000 0.091 0.000 0.839 202 D CB -0.454 40.413 40.800 0.111 0.000 0.963 202 D HN -0.008 nan 8.370 nan 0.000 0.506 203 C N 1.955 121.358 119.300 0.171 0.000 2.642 203 C HA 0.356 4.823 4.460 0.012 0.000 0.420 203 C C 1.814 177.001 174.990 0.328 0.000 1.349 203 C CA 0.647 59.860 59.018 0.325 0.000 1.821 203 C CB -0.350 27.643 27.740 0.422 0.000 2.637 203 C HN 0.458 nan 8.230 nan 0.000 0.605 204 S N 2.460 118.370 115.700 0.349 0.000 2.604 204 S HA 0.240 4.717 4.470 0.012 0.000 0.235 204 S C 0.197 174.959 174.600 0.271 0.000 1.043 204 S CA 0.277 58.686 58.200 0.348 0.000 0.997 204 S CB -0.154 63.176 63.200 0.218 0.000 0.956 204 S HN 1.099 nan 8.310 nan 0.000 0.535 205 S N 0.033 115.880 115.700 0.245 0.000 2.661 205 S HA 0.860 5.338 4.470 0.012 0.000 0.285 205 S C 0.907 175.582 174.600 0.125 0.000 1.138 205 S CA -0.313 57.970 58.200 0.139 0.000 0.855 205 S CB 1.231 64.499 63.200 0.114 0.000 1.136 205 S HN 0.354 nan 8.310 nan 0.000 0.484 206 A N 0.504 123.364 122.820 0.067 0.000 1.930 206 A HA -0.050 4.278 4.320 0.012 0.000 0.217 206 A C 2.150 179.683 177.584 -0.084 0.000 1.175 206 A CA 2.004 54.055 52.037 0.023 0.000 0.627 206 A CB -1.211 17.863 19.000 0.123 0.000 0.815 206 A HN 0.892 nan 8.150 nan 0.000 0.443 207 Q N 0.373 120.220 119.800 0.079 0.000 2.050 207 Q HA -0.209 4.139 4.340 0.012 0.000 0.202 207 Q C 1.901 177.903 176.000 0.003 0.000 0.980 207 Q CA 2.397 58.232 55.803 0.054 0.000 0.840 207 Q CB -0.441 28.416 28.738 0.199 0.000 0.898 207 Q HN 0.733 nan 8.270 nan 0.000 0.424 208 E N -0.734 119.509 120.200 0.072 0.000 2.110 208 E HA -0.200 4.157 4.350 0.012 0.000 0.193 208 E C 1.942 178.645 176.600 0.173 0.000 0.988 208 E CA 1.273 57.732 56.400 0.098 0.000 0.804 208 E CB -0.131 29.673 29.700 0.173 0.000 0.745 208 E HN 0.480 nan 8.360 nan 0.000 0.458 209 M N -0.258 119.426 119.600 0.141 0.000 2.108 209 M HA -0.175 4.312 4.480 0.012 0.000 0.261 209 M C 2.129 178.465 176.300 0.061 0.000 1.066 209 M CA 1.510 56.867 55.300 0.094 0.000 1.107 209 M CB -0.338 32.112 32.600 -0.251 0.000 1.356 209 M HN 0.231 nan 8.290 nan 0.000 0.406 210 F N 0.738 120.475 119.950 -0.355 0.000 2.134 210 F HA -0.235 4.301 4.527 0.014 0.000 0.299 210 F C 2.225 177.933 175.800 -0.152 0.000 1.097 210 F CA 1.766 59.522 58.000 -0.407 0.000 1.264 210 F CB -0.167 38.320 39.000 -0.855 0.000 1.001 210 F HN 0.053 nan 8.300 nan 0.000 0.479 211 T N -0.616 113.840 114.554 -0.163 0.000 2.777 211 T HA -0.226 4.132 4.350 0.012 0.000 0.266 211 T C 1.605 176.166 174.700 -0.231 0.000 1.040 211 T CA 1.726 63.681 62.100 -0.243 0.000 1.141 211 T CB -0.759 67.995 68.868 -0.190 0.000 0.868 211 T HN 0.376 nan 8.240 nan 0.000 0.444 212 Y N 0.904 121.173 120.300 -0.052 0.000 2.181 212 Y HA -0.078 4.479 4.550 0.011 0.000 0.288 212 Y C 2.271 178.137 175.900 -0.056 0.000 1.146 212 Y CA 0.815 58.900 58.100 -0.024 0.000 1.164 212 Y CB -0.319 38.237 38.460 0.159 0.000 0.982 212 Y HN 0.155 nan 8.280 nan 0.000 0.515 213 I N -1.624 119.019 120.570 0.121 0.000 2.315 213 I HA -0.337 3.841 4.170 0.012 0.000 0.248 213 I C 2.272 178.303 176.117 -0.144 0.000 1.117 213 I CA 0.758 62.056 61.300 -0.003 0.000 1.404 213 I CB -0.458 37.508 38.000 -0.057 0.000 1.071 213 I HN 0.305 nan 8.210 nan 0.000 0.419 214 C N 0.717 119.821 119.300 -0.325 0.000 2.435 214 C HA -0.104 4.363 4.460 0.012 0.000 0.279 214 C C 2.637 177.528 174.990 -0.165 0.000 1.321 214 C CA 0.749 59.570 59.018 -0.328 0.000 1.752 214 C CB -1.341 26.093 27.740 -0.509 0.000 1.959 214 C HN 0.542 nan 8.230 nan 0.000 0.500 215 N N -0.075 118.531 118.700 -0.156 0.000 2.135 215 N HA -0.120 4.628 4.740 0.012 0.000 0.186 215 N C 1.473 176.918 175.510 -0.109 0.000 1.027 215 N CA 1.325 54.282 53.050 -0.155 0.000 0.849 215 N CB -0.820 37.522 38.487 -0.241 0.000 1.002 215 N HN 0.739 nan 8.380 nan 0.000 0.425 216 H N 0.899 119.845 119.070 -0.207 0.000 2.290 216 H HA -0.002 4.563 4.556 0.014 0.000 0.298 216 H C 2.167 177.507 175.328 0.019 0.000 1.087 216 H CA 1.635 57.614 56.048 -0.115 0.000 1.291 216 H CB -0.059 29.680 29.762 -0.038 0.000 1.369 216 H HN 0.074 nan 8.280 nan 0.000 0.492 217 I N 0.705 121.388 120.570 0.189 0.000 2.208 217 I HA -0.293 3.884 4.170 0.012 0.000 0.245 217 I C 2.460 178.652 176.117 0.124 0.000 1.097 217 I CA 1.465 62.835 61.300 0.116 0.000 1.363 217 I CB -0.291 37.700 38.000 -0.015 0.000 1.051 217 I HN 0.361 nan 8.210 nan 0.000 0.413 218 K N -0.038 120.407 120.400 0.075 0.000 2.002 218 K HA -0.237 4.090 4.320 0.012 0.000 0.209 218 K C 2.261 178.929 176.600 0.113 0.000 1.048 218 K CA 1.833 58.157 56.287 0.061 0.000 0.930 218 K CB -0.458 32.051 32.500 0.015 0.000 0.714 218 K HN 0.231 nan 8.250 nan 0.000 0.438 219 Y N 1.446 121.753 120.300 0.013 0.000 2.163 219 Y HA -0.207 4.347 4.550 0.007 0.000 0.288 219 Y C 2.208 178.178 175.900 0.117 0.000 1.136 219 Y CA 1.394 59.528 58.100 0.057 0.000 1.147 219 Y CB -0.487 38.004 38.460 0.052 0.000 0.987 219 Y HN 0.059 nan 8.280 nan 0.000 0.509 220 A N -0.626 122.473 122.820 0.465 0.000 1.908 220 A HA -0.199 4.128 4.320 0.012 0.000 0.218 220 A C 2.209 179.923 177.584 0.216 0.000 1.181 220 A CA 2.411 54.680 52.037 0.387 0.000 0.627 220 A CB -1.340 17.945 19.000 0.473 0.000 0.818 220 A HN 0.532 nan 8.150 nan 0.000 0.445 221 T N -0.391 114.262 114.554 0.165 0.000 2.857 221 T HA -0.089 4.268 4.350 0.012 0.000 0.266 221 T C 1.118 175.848 174.700 0.050 0.000 1.048 221 T CA 1.086 63.253 62.100 0.112 0.000 1.139 221 T CB -0.434 68.488 68.868 0.089 0.000 0.874 221 T HN 0.664 nan 8.240 nan 0.000 0.455 222 N N 1.387 120.087 118.700 0.001 0.000 2.701 222 N HA -0.268 4.479 4.740 0.012 0.000 0.252 222 N C -0.554 174.936 175.510 -0.035 0.000 1.002 222 N CA 0.499 53.513 53.050 -0.060 0.000 0.758 222 N CB -1.338 37.069 38.487 -0.133 0.000 0.937 222 N HN 0.482 nan 8.380 nan 0.000 0.538 223 R N -2.299 118.194 120.500 -0.012 0.000 3.267 223 R HA -0.182 4.165 4.340 0.012 0.000 0.254 223 R C 1.283 177.573 176.300 -0.016 0.000 0.993 223 R CA 0.906 56.998 56.100 -0.014 0.000 0.670 223 R CB -2.040 28.246 30.300 -0.024 0.000 1.125 223 R HN 0.901 nan 8.270 nan 0.000 0.434 224 G N -0.265 108.536 108.800 0.002 0.000 2.253 224 G HA2 -0.391 3.577 3.960 0.012 0.000 0.251 224 G HA3 -0.391 3.577 3.960 0.012 0.000 0.251 224 G C 0.045 174.940 174.900 -0.008 0.000 0.998 224 G CA 0.342 45.443 45.100 0.001 0.000 0.621 224 G HN 0.505 nan 8.290 nan 0.000 0.524 225 N N 1.104 119.787 118.700 -0.028 0.000 3.234 225 N HA 0.496 5.243 4.740 0.012 0.000 0.272 225 N C 0.483 175.971 175.510 -0.037 0.000 1.254 225 N CA -0.599 52.413 53.050 -0.062 0.000 1.087 225 N CB -0.182 38.262 38.487 -0.072 0.000 1.356 225 N HN 0.195 nan 8.380 nan 0.000 0.511 226 L N 1.537 122.767 121.223 0.013 0.000 2.554 226 L HA 0.057 4.405 4.340 0.012 0.000 0.293 226 L C 0.753 177.749 176.870 0.210 0.000 1.252 226 L CA 1.086 56.013 54.840 0.145 0.000 0.862 226 L CB 0.065 42.299 42.059 0.291 0.000 1.113 226 L HN 0.393 nan 8.230 nan 0.000 0.510 227 R N 1.149 121.813 120.500 0.273 0.000 2.514 227 R HA 0.375 4.722 4.340 0.012 0.000 0.296 227 R C -0.649 175.864 176.300 0.356 0.000 1.012 227 R CA -0.610 55.680 56.100 0.316 0.000 0.897 227 R CB 1.581 31.983 30.300 0.169 0.000 1.184 227 R HN 0.595 nan 8.270 nan 0.000 0.440 228 S N 1.693 117.587 115.700 0.323 0.000 2.552 228 S HA 0.339 4.817 4.470 0.012 0.000 0.289 228 S C -0.074 174.580 174.600 0.090 0.000 1.304 228 S CA 0.037 58.316 58.200 0.131 0.000 1.063 228 S CB 0.926 64.164 63.200 0.064 0.000 0.848 228 S HN 0.710 nan 8.310 nan 0.000 0.499 229 A N 2.686 125.513 122.820 0.012 0.000 2.610 229 A HA 0.824 5.151 4.320 0.012 0.000 0.291 229 A C -1.287 176.259 177.584 -0.063 0.000 1.086 229 A CA -0.700 51.257 52.037 -0.133 0.000 0.677 229 A CB 1.230 20.102 19.000 -0.212 0.000 1.278 229 A HN 0.822 nan 8.150 nan 0.000 0.414 230 I N 0.473 120.981 120.570 -0.103 0.000 2.644 230 I HA 0.577 4.754 4.170 0.012 0.000 0.291 230 I C -1.273 174.868 176.117 0.040 0.000 1.180 230 I CA -0.074 61.290 61.300 0.107 0.000 1.040 230 I CB 2.306 40.366 38.000 0.099 0.000 1.255 230 I HN 0.591 nan 8.210 nan 0.000 0.422 231 T N 6.652 121.285 114.554 0.132 0.000 2.756 231 T HA 0.437 4.795 4.350 0.012 0.000 0.290 231 T C -0.516 173.982 174.700 -0.336 0.000 0.985 231 T CA -0.357 61.677 62.100 -0.110 0.000 0.955 231 T CB 1.327 70.134 68.868 -0.101 0.000 0.930 231 T HN 0.287 nan 8.240 nan 0.000 0.451 232 V N 5.082 124.733 119.914 -0.438 0.000 2.364 232 V HA 0.475 4.603 4.120 0.012 0.000 0.272 232 V C -0.316 175.458 176.094 -0.533 0.000 1.036 232 V CA -0.793 61.260 62.300 -0.412 0.000 0.880 232 V CB -0.025 31.517 31.823 -0.470 0.000 0.991 232 V HN 0.694 nan 8.190 nan 0.000 0.460 233 F N 4.763 124.626 119.950 -0.145 0.000 2.380 233 F HA 0.524 5.060 4.527 0.014 0.000 0.319 233 F C -1.892 173.781 175.800 -0.212 0.000 1.113 233 F CA -2.600 55.225 58.000 -0.291 0.000 1.056 233 F CB 0.414 39.216 39.000 -0.330 0.000 1.289 233 F HN 0.298 nan 8.300 nan 0.000 0.515 234 P HA -0.059 nan 4.420 nan 0.000 0.260 234 P C -0.914 176.320 177.300 -0.109 0.000 1.172 234 P CA 0.110 63.068 63.100 -0.237 0.000 0.760 234 P CB 0.089 31.523 31.700 -0.445 0.000 0.773 235 Q N 3.967 123.613 119.800 -0.256 0.000 2.524 235 Q HA 0.082 4.429 4.340 0.012 0.000 0.246 235 Q C -0.235 175.608 176.000 -0.261 0.000 1.063 235 Q CA -0.226 55.216 55.803 -0.602 0.000 0.945 235 Q CB 0.491 28.598 28.738 -1.052 0.000 1.292 235 Q HN 0.358 nan 8.270 nan 0.000 0.518 236 R N 0.185 120.539 120.500 -0.244 0.000 2.590 236 R HA 0.363 4.711 4.340 0.012 0.000 0.274 236 R C -0.516 175.715 176.300 -0.116 0.000 1.061 236 R CA 0.285 56.325 56.100 -0.100 0.000 1.081 236 R CB 0.439 30.684 30.300 -0.093 0.000 0.984 236 R HN 0.691 nan 8.270 nan 0.000 0.448 237 A N 4.277 127.072 122.820 -0.042 0.000 2.340 237 A HA 0.544 4.871 4.320 0.012 0.000 0.331 237 A C -2.323 175.247 177.584 -0.023 0.000 1.140 237 A CA -2.053 49.962 52.037 -0.037 0.000 0.801 237 A CB 0.940 19.944 19.000 0.008 0.000 1.234 237 A HN 0.426 nan 8.150 nan 0.000 0.469 238 P HA 0.299 nan 4.420 nan 0.000 0.264 238 P C 1.193 178.493 177.300 0.000 0.000 1.193 238 P CA 1.843 64.937 63.100 -0.010 0.000 0.763 238 P CB 0.807 32.505 31.700 -0.003 0.000 0.810 239 G N 2.674 111.474 108.800 0.000 0.000 3.639 239 G HA2 -0.332 3.635 3.960 0.012 0.000 0.224 239 G HA3 -0.332 3.635 3.960 0.012 0.000 0.224 239 G C 0.669 175.572 174.900 0.005 0.000 1.339 239 G CA -0.003 45.100 45.100 0.004 0.000 0.933 239 G HN 0.747 nan 8.290 nan 0.000 0.568 240 R N 3.025 123.530 120.500 0.008 0.000 2.698 240 R HA 0.345 4.692 4.340 0.012 0.000 0.266 240 R C 1.147 177.450 176.300 0.004 0.000 1.026 240 R CA 0.793 56.899 56.100 0.009 0.000 1.102 240 R CB -0.294 30.019 30.300 0.022 0.000 0.978 240 R HN 0.699 nan 8.270 nan 0.000 0.436 241 G N 2.526 111.320 108.800 -0.010 0.000 2.594 241 G HA2 0.021 3.989 3.960 0.012 0.000 0.243 241 G HA3 0.021 3.989 3.960 0.012 0.000 0.243 241 G C -0.619 174.271 174.900 -0.017 0.000 1.229 241 G CA -0.470 44.620 45.100 -0.016 0.000 0.843 241 G HN 0.621 nan 8.290 nan 0.000 0.578 242 D N -0.372 120.035 120.400 0.011 0.000 2.313 242 D HA 0.325 4.972 4.640 0.012 0.000 0.247 242 D C -0.207 176.122 176.300 0.049 0.000 1.094 242 D CA 0.154 54.195 54.000 0.068 0.000 0.925 242 D CB 0.919 41.767 40.800 0.079 0.000 1.188 242 D HN 0.095 nan 8.370 nan 0.000 0.430 243 F N 1.639 121.612 119.950 0.038 0.000 2.396 243 F HA 0.396 4.932 4.527 0.014 0.000 0.343 243 F C 0.963 176.788 175.800 0.042 0.000 1.104 243 F CA 0.003 58.011 58.000 0.014 0.000 1.161 243 F CB 0.772 39.773 39.000 0.002 0.000 1.146 243 F HN -0.163 nan 8.300 nan 0.000 0.522 244 R N 3.699 124.323 120.500 0.206 0.000 2.604 244 R HA 0.461 4.808 4.340 0.012 0.000 0.270 244 R C -1.423 175.020 176.300 0.237 0.000 1.052 244 R CA -0.744 55.495 56.100 0.231 0.000 0.902 244 R CB 2.172 32.646 30.300 0.290 0.000 1.233 244 R HN 0.620 nan 8.270 nan 0.000 0.455 245 I N 2.252 122.949 120.570 0.213 0.000 2.312 245 I HA 0.165 4.343 4.170 0.012 0.000 0.290 245 I C 0.626 176.951 176.117 0.347 0.000 1.008 245 I CA -0.480 60.935 61.300 0.192 0.000 1.226 245 I CB 1.081 39.138 38.000 0.095 0.000 1.371 245 I HN 0.515 nan 8.210 nan 0.000 0.468 246 W N 3.563 124.900 121.300 0.062 0.000 2.381 246 W HA -0.078 4.589 4.660 0.012 0.000 0.301 246 W C 1.023 177.629 176.519 0.144 0.000 1.205 246 W CA 0.157 57.597 57.345 0.159 0.000 1.285 246 W CB -0.845 28.683 29.460 0.115 0.000 1.133 246 W HN 0.416 nan 8.180 nan 0.000 0.521 247 N N 0.246 119.099 118.700 0.254 0.000 2.441 247 N HA -0.019 4.728 4.740 0.012 0.000 0.251 247 N C 1.304 176.868 175.510 0.090 0.000 1.242 247 N CA 0.949 54.067 53.050 0.112 0.000 0.898 247 N CB 0.565 39.059 38.487 0.011 0.000 1.100 247 N HN -0.071 nan 8.380 nan 0.000 0.443 248 S N 0.580 116.321 115.700 0.068 0.000 2.461 248 S HA -0.035 4.442 4.470 0.012 0.000 0.228 248 S C 0.313 174.901 174.600 -0.020 0.000 1.005 248 S CA 0.631 58.860 58.200 0.047 0.000 0.942 248 S CB 0.072 63.316 63.200 0.072 0.000 0.776 248 S HN 0.646 nan 8.310 nan 0.000 0.514 249 Q N -0.591 119.182 119.800 -0.045 0.000 2.379 249 Q HA 0.478 4.826 4.340 0.012 0.000 0.278 249 Q C 0.116 176.026 176.000 -0.150 0.000 1.068 249 Q CA -0.515 55.222 55.803 -0.109 0.000 0.816 249 Q CB 2.020 30.724 28.738 -0.057 0.000 1.387 249 Q HN 0.129 nan 8.270 nan 0.000 0.413 250 L N 0.307 121.418 121.223 -0.188 0.000 2.191 250 L HA -0.021 4.327 4.340 0.012 0.000 0.212 250 L C 0.366 177.095 176.870 -0.235 0.000 1.103 250 L CA 0.887 55.617 54.840 -0.183 0.000 0.769 250 L CB 0.044 41.979 42.059 -0.206 0.000 0.908 250 L HN 0.258 nan 8.230 nan 0.000 0.438 251 V N 0.644 120.342 119.914 -0.360 0.000 2.443 251 V HA 0.472 4.599 4.120 0.012 0.000 0.293 251 V C -0.277 175.271 176.094 -0.910 0.000 1.021 251 V CA -0.652 61.269 62.300 -0.631 0.000 0.848 251 V CB 1.751 33.099 31.823 -0.792 0.000 0.998 251 V HN 0.183 nan 8.190 nan 0.000 0.424 252 R N 2.851 122.943 120.500 -0.681 0.000 2.668 252 R HA 0.510 4.857 4.340 0.012 0.000 0.272 252 R C -1.884 174.212 176.300 -0.341 0.000 1.019 252 R CA -0.896 54.913 56.100 -0.485 0.000 0.894 252 R CB 2.536 32.729 30.300 -0.178 0.000 1.228 252 R HN 0.537 nan 8.270 nan 0.000 0.460 253 Y N 0.622 120.899 120.300 -0.039 0.000 2.304 253 Y HA 0.374 4.931 4.550 0.013 0.000 0.328 253 Y C 0.954 176.796 175.900 -0.097 0.000 1.123 253 Y CA -0.678 57.406 58.100 -0.028 0.000 1.218 253 Y CB 1.019 39.524 38.460 0.075 0.000 1.207 253 Y HN 0.688 nan 8.280 nan 0.000 0.495 254 A N 1.833 124.661 122.820 0.013 0.000 2.466 254 A HA 0.501 4.829 4.320 0.012 0.000 0.238 254 A C 0.681 178.001 177.584 -0.440 0.000 1.074 254 A CA 0.322 52.209 52.037 -0.250 0.000 0.774 254 A CB -0.264 18.559 19.000 -0.294 0.000 1.015 254 A HN 0.956 nan 8.150 nan 0.000 0.498 255 G N 0.724 109.266 108.800 -0.430 0.000 2.660 255 G HA2 0.532 4.499 3.960 0.012 0.000 0.305 255 G HA3 0.532 4.499 3.960 0.012 0.000 0.305 255 G C -0.908 173.816 174.900 -0.293 0.000 1.329 255 G CA -0.291 44.608 45.100 -0.336 0.000 1.000 255 G HN 0.576 nan 8.290 nan 0.000 0.514 256 Y N 1.698 122.007 120.300 0.015 0.000 2.367 256 Y HA 0.396 4.953 4.550 0.012 0.000 0.342 256 Y C 0.973 176.871 175.900 -0.003 0.000 0.979 256 Y CA -1.104 57.007 58.100 0.018 0.000 1.161 256 Y CB 1.350 39.818 38.460 0.012 0.000 1.155 256 Y HN 0.438 nan 8.280 nan 0.000 0.503 257 R N 3.329 123.921 120.500 0.153 0.000 2.370 257 R HA 0.078 4.425 4.340 0.012 0.000 0.309 257 R C -0.312 176.032 176.300 0.073 0.000 1.059 257 R CA 0.001 56.149 56.100 0.081 0.000 0.981 257 R CB 0.236 30.573 30.300 0.062 0.000 0.972 257 R HN 0.576 nan 8.270 nan 0.000 0.437 258 Q N 2.560 122.389 119.800 0.049 0.000 2.171 258 Q HA 0.103 4.450 4.340 0.012 0.000 0.217 258 Q C 0.582 176.592 176.000 0.017 0.000 0.995 258 Q CA -0.461 55.360 55.803 0.031 0.000 0.979 258 Q CB 0.876 29.628 28.738 0.024 0.000 1.152 258 Q HN 0.586 nan 8.270 nan 0.000 0.525 259 Q N 0.497 120.301 119.800 0.007 0.000 2.062 259 Q HA -0.128 4.220 4.340 0.012 0.000 0.196 259 Q C 0.874 176.876 176.000 0.004 0.000 0.967 259 Q CA 1.814 57.619 55.803 0.002 0.000 0.832 259 Q CB -0.271 28.464 28.738 -0.004 0.000 0.899 259 Q HN 0.734 nan 8.270 nan 0.000 0.442 260 D N -1.030 119.372 120.400 0.004 0.000 2.368 260 D HA 0.114 4.762 4.640 0.012 0.000 0.250 260 D C 0.962 177.267 176.300 0.007 0.000 1.142 260 D CA 0.691 54.693 54.000 0.004 0.000 0.925 260 D CB -0.211 40.591 40.800 0.003 0.000 0.896 260 D HN 0.318 nan 8.370 nan 0.000 0.525 261 G N 0.162 108.967 108.800 0.010 0.000 2.347 261 G HA2 -0.388 3.579 3.960 0.012 0.000 0.247 261 G HA3 -0.388 3.579 3.960 0.012 0.000 0.247 261 G C 0.783 175.691 174.900 0.013 0.000 1.037 261 G CA 0.483 45.590 45.100 0.012 0.000 0.622 261 G HN 0.839 nan 8.290 nan 0.000 0.521 262 S N -0.546 115.161 115.700 0.011 0.000 2.612 262 S HA 0.573 5.051 4.470 0.012 0.000 0.253 262 S C 0.175 174.780 174.600 0.009 0.000 1.346 262 S CA 0.321 58.526 58.200 0.009 0.000 0.976 262 S CB 1.770 64.974 63.200 0.007 0.000 0.949 262 S HN 1.299 nan 8.310 nan 0.000 0.584 263 V N 0.912 120.823 119.914 -0.005 0.000 2.588 263 V HA 0.541 4.668 4.120 0.012 0.000 0.304 263 V C -0.010 176.064 176.094 -0.033 0.000 1.042 263 V CA -0.820 61.473 62.300 -0.013 0.000 0.877 263 V CB 1.474 33.271 31.823 -0.043 0.000 0.996 263 V HN 0.925 nan 8.190 nan 0.000 0.425 264 R N 2.648 123.156 120.500 0.015 0.000 2.255 264 R HA 0.680 5.027 4.340 0.012 0.000 0.326 264 R C 0.561 176.823 176.300 -0.063 0.000 0.986 264 R CA 0.915 57.026 56.100 0.019 0.000 0.847 264 R CB 1.023 31.400 30.300 0.128 0.000 1.111 264 R HN 1.225 nan 8.270 nan 0.000 0.452 265 G N 2.918 111.595 108.800 -0.205 0.000 2.418 265 G HA2 -0.237 3.730 3.960 0.012 0.000 0.206 265 G HA3 -0.237 3.730 3.960 0.012 0.000 0.206 265 G C -1.377 173.151 174.900 -0.620 0.000 1.202 265 G CA -0.196 44.704 45.100 -0.334 0.000 1.061 265 G HN 0.616 nan 8.290 nan 0.000 0.563 266 D N 1.570 121.723 120.400 -0.412 0.000 2.380 266 D HA 0.546 5.193 4.640 0.012 0.000 0.230 266 D C -0.973 175.196 176.300 -0.219 0.000 1.154 266 D CA -1.936 51.822 54.000 -0.403 0.000 0.859 266 D CB 1.425 42.305 40.800 0.132 0.000 1.045 266 D HN -0.021 nan 8.370 nan 0.000 0.495 267 P HA -0.162 nan 4.420 nan 0.000 0.217 267 P C 0.985 178.265 177.300 -0.034 0.000 1.148 267 P CA 1.362 64.398 63.100 -0.106 0.000 0.828 267 P CB 0.267 31.918 31.700 -0.082 0.000 0.783 268 A N -0.253 122.562 122.820 -0.009 0.000 1.940 268 A HA -0.180 4.148 4.320 0.012 0.000 0.219 268 A C 1.710 179.318 177.584 0.041 0.000 1.176 268 A CA 1.599 53.662 52.037 0.042 0.000 0.631 268 A CB -1.079 17.968 19.000 0.079 0.000 0.814 268 A HN 0.188 nan 8.150 nan 0.000 0.446 269 N N 0.056 118.767 118.700 0.018 0.000 2.295 269 N HA 0.129 4.877 4.740 0.012 0.000 0.221 269 N C 1.110 176.599 175.510 -0.035 0.000 1.129 269 N CA 0.193 53.242 53.050 -0.002 0.000 0.836 269 N CB 0.538 39.020 38.487 -0.007 0.000 1.040 269 N HN 0.232 nan 8.380 nan 0.000 0.494 270 V N 0.998 120.897 119.914 -0.025 0.000 2.287 270 V HA -0.248 3.880 4.120 0.012 0.000 0.248 270 V C 2.433 178.517 176.094 -0.017 0.000 1.053 270 V CA 1.807 64.094 62.300 -0.021 0.000 1.027 270 V CB -0.229 31.593 31.823 -0.002 0.000 0.646 270 V HN 0.389 nan 8.190 nan 0.000 0.447 271 E N -0.534 119.653 120.200 -0.021 0.000 2.047 271 E HA -0.221 4.136 4.350 0.012 0.000 0.191 271 E C 2.129 178.633 176.600 -0.160 0.000 0.987 271 E CA 1.368 57.726 56.400 -0.070 0.000 0.799 271 E CB -0.122 29.556 29.700 -0.037 0.000 0.752 271 E HN 0.497 nan 8.360 nan 0.000 0.449 272 I N 0.804 121.286 120.570 -0.148 0.000 2.493 272 I HA -0.199 3.979 4.170 0.012 0.000 0.254 272 I C 1.937 177.988 176.117 -0.109 0.000 1.160 272 I CA 1.448 62.639 61.300 -0.181 0.000 1.445 272 I CB -0.246 37.697 38.000 -0.095 0.000 1.086 272 I HN 0.072 nan 8.210 nan 0.000 0.433 273 T N 0.132 114.650 114.554 -0.060 0.000 2.737 273 T HA -0.139 4.219 4.350 0.012 0.000 0.265 273 T C 1.724 176.488 174.700 0.106 0.000 1.038 273 T CA 1.621 63.734 62.100 0.021 0.000 1.144 273 T CB -0.260 68.622 68.868 0.024 0.000 0.866 273 T HN 0.441 nan 8.240 nan 0.000 0.434 274 E N 0.766 120.998 120.200 0.054 0.000 2.153 274 E HA -0.039 4.318 4.350 0.012 0.000 0.194 274 E C 2.103 178.737 176.600 0.058 0.000 0.988 274 E CA 0.725 57.164 56.400 0.066 0.000 0.811 274 E CB -0.248 29.466 29.700 0.023 0.000 0.746 274 E HN 0.414 nan 8.360 nan 0.000 0.466 275 L N -0.030 121.187 121.223 -0.010 0.000 2.109 275 L HA -0.145 4.203 4.340 0.012 0.000 0.207 275 L C 2.426 179.387 176.870 0.152 0.000 1.086 275 L CA 0.442 55.308 54.840 0.044 0.000 0.760 275 L CB -0.178 41.796 42.059 -0.142 0.000 0.910 275 L HN 0.298 nan 8.230 nan 0.000 0.437 276 C N -0.068 119.276 119.300 0.073 0.000 2.425 276 C HA -0.125 4.342 4.460 0.012 0.000 0.277 276 C C 2.698 177.861 174.990 0.288 0.000 1.280 276 C CA 0.524 59.594 59.018 0.087 0.000 1.744 276 C CB -0.547 27.144 27.740 -0.081 0.000 1.989 276 C HN 0.418 nan 8.230 nan 0.000 0.491 277 I N 0.364 121.125 120.570 0.318 0.000 2.233 277 I HA -0.224 3.953 4.170 0.012 0.000 0.243 277 I C 2.572 178.780 176.117 0.151 0.000 1.093 277 I CA 1.405 62.865 61.300 0.266 0.000 1.380 277 I CB -0.621 37.502 38.000 0.206 0.000 1.067 277 I HN 0.410 nan 8.210 nan 0.000 0.413 278 Q N -0.056 119.822 119.800 0.130 0.000 2.297 278 Q HA -0.194 4.153 4.340 0.012 0.000 0.208 278 Q C 1.151 177.106 176.000 -0.075 0.000 0.981 278 Q CA 1.021 56.842 55.803 0.030 0.000 0.876 278 Q CB -0.145 28.613 28.738 0.033 0.000 0.921 278 Q HN 0.633 nan 8.270 nan 0.000 0.446 279 H N -1.501 117.577 119.070 0.014 0.000 2.505 279 H HA 0.203 4.767 4.556 0.013 0.000 0.289 279 H C 0.775 176.094 175.328 -0.016 0.000 1.052 279 H CA 0.527 56.558 56.048 -0.028 0.000 1.156 279 H CB 0.945 30.654 29.762 -0.087 0.000 1.507 279 H HN 0.437 nan 8.280 nan 0.000 0.548 280 G N 0.991 109.841 108.800 0.084 0.000 2.141 280 G HA2 -0.241 3.726 3.960 0.012 0.000 0.231 280 G HA3 -0.241 3.726 3.960 0.012 0.000 0.231 280 G C -0.213 174.763 174.900 0.127 0.000 0.984 280 G CA -0.043 45.091 45.100 0.058 0.000 0.660 280 G HN 0.390 nan 8.290 nan 0.000 0.525 281 W N 1.863 123.154 121.300 -0.016 0.000 2.272 281 W HA 0.660 5.328 4.660 0.013 0.000 0.318 281 W C 0.211 176.726 176.519 -0.006 0.000 1.255 281 W CA -0.026 57.310 57.345 -0.015 0.000 1.200 281 W CB 1.045 30.508 29.460 0.004 0.000 1.170 281 W HN 0.022 nan 8.180 nan 0.000 0.549 282 T N 9.475 123.625 114.554 -0.673 0.000 2.794 282 T HA 0.197 4.554 4.350 0.012 0.000 0.304 282 T C -2.052 171.824 174.700 -1.373 0.000 0.973 282 T CA -0.960 60.716 62.100 -0.707 0.000 0.972 282 T CB 0.292 68.920 68.868 -0.400 0.000 0.952 282 T HN 0.226 nan 8.240 nan 0.000 0.509 283 P HA 0.264 nan 4.420 nan 0.000 0.270 283 P C 0.403 177.268 177.300 -0.725 0.000 1.223 283 P CA -0.197 62.126 63.100 -1.294 0.000 0.785 283 P CB 0.896 32.278 31.700 -0.530 0.000 0.923 284 G N 0.531 109.071 108.800 -0.433 0.000 2.782 284 G HA2 0.348 4.315 3.960 0.012 0.000 0.201 284 G HA3 0.348 4.315 3.960 0.012 0.000 0.201 284 G C 0.024 174.625 174.900 -0.498 0.000 1.374 284 G CA -0.637 44.319 45.100 -0.240 0.000 1.039 284 G HN 0.755 nan 8.290 nan 0.000 0.576 285 N N -1.667 116.879 118.700 -0.257 0.000 2.286 285 N HA 0.265 5.012 4.740 0.012 0.000 0.245 285 N C 0.472 175.996 175.510 0.023 0.000 1.363 285 N CA -0.342 52.518 53.050 -0.316 0.000 0.822 285 N CB 0.895 39.238 38.487 -0.239 0.000 1.345 285 N HN 0.661 nan 8.380 nan 0.000 0.494 286 G N 0.665 109.588 108.800 0.204 0.000 2.557 286 G HA2 0.297 4.265 3.960 0.012 0.000 0.302 286 G HA3 0.297 4.265 3.960 0.012 0.000 0.302 286 G C 0.488 175.475 174.900 0.145 0.000 1.311 286 G CA -0.740 44.463 45.100 0.173 0.000 1.030 286 G HN 0.165 nan 8.290 nan 0.000 0.509 287 R N -1.274 119.185 120.500 -0.068 0.000 2.280 287 R HA 0.173 4.520 4.340 0.012 0.000 0.195 287 R C -0.134 175.643 176.300 -0.872 0.000 0.935 287 R CA 0.508 56.352 56.100 -0.428 0.000 1.033 287 R CB 0.253 30.176 30.300 -0.628 0.000 0.964 287 R HN 0.391 nan 8.270 nan 0.000 0.489 288 F N 0.837 120.692 119.950 -0.158 0.000 2.749 288 F HA 0.266 4.801 4.527 0.012 0.000 0.380 288 F C -0.620 175.055 175.800 -0.208 0.000 1.365 288 F CA -1.138 56.482 58.000 -0.632 0.000 1.186 288 F CB 0.535 39.053 39.000 -0.803 0.000 1.080 288 F HN -0.250 nan 8.300 nan 0.000 0.513 289 D N 1.453 121.955 120.400 0.170 0.000 2.351 289 D HA 0.197 4.844 4.640 0.012 0.000 0.251 289 D C 0.184 176.699 176.300 0.359 0.000 1.137 289 D CA 0.128 54.317 54.000 0.316 0.000 0.879 289 D CB 2.242 43.321 40.800 0.465 0.000 1.181 289 D HN -0.092 nan 8.370 nan 0.000 0.448 290 V N 3.594 123.690 119.914 0.304 0.000 2.508 290 V HA 0.074 4.202 4.120 0.012 0.000 0.281 290 V C 0.963 177.044 176.094 -0.022 0.000 1.041 290 V CA -0.552 61.840 62.300 0.154 0.000 1.016 290 V CB 0.459 32.337 31.823 0.092 0.000 0.984 290 V HN 0.341 nan 8.190 nan 0.000 0.478 291 L N 8.084 129.200 121.223 -0.179 0.000 2.467 291 L HA 0.289 4.636 4.340 0.012 0.000 0.270 291 L C -1.623 174.981 176.870 -0.444 0.000 1.205 291 L CA -1.141 53.428 54.840 -0.451 0.000 0.828 291 L CB 0.841 42.681 42.059 -0.365 0.000 1.101 291 L HN 0.490 nan 8.230 nan 0.000 0.479 292 P HA 0.304 nan 4.420 nan 0.000 0.281 292 P C -1.181 175.953 177.300 -0.277 0.000 1.281 292 P CA -0.590 62.251 63.100 -0.430 0.000 0.811 292 P CB 1.189 32.508 31.700 -0.636 0.000 1.154 293 L N 0.185 121.342 121.223 -0.110 0.000 2.334 293 L HA 0.455 4.802 4.340 0.012 0.000 0.275 293 L C 0.314 177.155 176.870 -0.049 0.000 1.036 293 L CA -0.860 53.957 54.840 -0.039 0.000 0.807 293 L CB 1.001 43.111 42.059 0.085 0.000 1.231 293 L HN 0.186 nan 8.230 nan 0.000 0.438 294 L N 4.557 125.726 121.223 -0.089 0.000 2.337 294 L HA 0.464 4.811 4.340 0.012 0.000 0.269 294 L C -0.669 176.064 176.870 -0.227 0.000 1.018 294 L CA -0.259 54.429 54.840 -0.254 0.000 0.876 294 L CB 1.012 42.819 42.059 -0.419 0.000 1.236 294 L HN 0.447 nan 8.230 nan 0.000 0.436 295 L N 3.324 124.475 121.223 -0.120 0.000 2.343 295 L HA 0.526 4.873 4.340 0.012 0.000 0.275 295 L C -0.152 176.616 176.870 -0.171 0.000 1.056 295 L CA -0.354 54.429 54.840 -0.096 0.000 0.804 295 L CB 1.606 43.621 42.059 -0.073 0.000 1.203 295 L HN 0.533 nan 8.230 nan 0.000 0.440 296 Q N 2.071 121.802 119.800 -0.115 0.000 2.275 296 Q HA 0.644 4.992 4.340 0.012 0.000 0.266 296 Q C -1.381 174.531 176.000 -0.146 0.000 1.002 296 Q CA -0.568 55.168 55.803 -0.111 0.000 0.761 296 Q CB 2.107 30.845 28.738 -0.001 0.000 1.255 296 Q HN 0.784 nan 8.270 nan 0.000 0.446 297 A N 4.652 127.335 122.820 -0.228 0.000 2.271 297 A HA 0.683 5.010 4.320 0.012 0.000 0.288 297 A C -2.422 174.864 177.584 -0.497 0.000 1.094 297 A CA -1.568 50.157 52.037 -0.520 0.000 0.828 297 A CB 0.077 18.889 19.000 -0.314 0.000 1.091 297 A HN 0.630 nan 8.150 nan 0.000 0.493 298 P HA 0.043 nan 4.420 nan 0.000 0.261 298 P C -0.558 176.638 177.300 -0.173 0.000 1.183 298 P CA 0.857 63.738 63.100 -0.366 0.000 0.761 298 P CB 0.122 31.622 31.700 -0.333 0.000 0.785 299 D N 0.170 120.516 120.400 -0.090 0.000 3.059 299 D HA -0.181 4.466 4.640 0.012 0.000 0.220 299 D C -0.164 176.120 176.300 -0.027 0.000 1.169 299 D CA 1.286 55.264 54.000 -0.036 0.000 0.902 299 D CB -0.643 40.140 40.800 -0.029 0.000 1.116 299 D HN 0.570 nan 8.370 nan 0.000 0.417 300 E N -0.461 119.713 120.200 -0.043 0.000 2.277 300 E HA 0.662 5.020 4.350 0.012 0.000 0.266 300 E C -0.094 176.497 176.600 -0.016 0.000 0.901 300 E CA -0.786 55.596 56.400 -0.031 0.000 0.782 300 E CB 1.748 31.416 29.700 -0.053 0.000 1.228 300 E HN 0.137 nan 8.360 nan 0.000 0.424 301 A N 2.778 125.594 122.820 -0.007 0.000 2.425 301 A HA 0.304 4.632 4.320 0.012 0.000 0.242 301 A C -2.045 175.469 177.584 -0.117 0.000 1.077 301 A CA -0.991 51.042 52.037 -0.006 0.000 0.781 301 A CB -0.389 18.628 19.000 0.028 0.000 1.020 301 A HN 0.344 nan 8.150 nan 0.000 0.494 302 P HA 0.154 nan 4.420 nan 0.000 0.268 302 P C -0.605 176.510 177.300 -0.308 0.000 1.205 302 P CA 0.191 62.994 63.100 -0.495 0.000 0.771 302 P CB 0.714 31.660 31.700 -1.257 0.000 0.858 303 E N 0.985 121.077 120.200 -0.178 0.000 2.222 303 E HA 0.404 4.761 4.350 0.012 0.000 0.272 303 E C -0.663 175.758 176.600 -0.300 0.000 0.982 303 E CA -1.048 55.231 56.400 -0.201 0.000 0.842 303 E CB 1.124 30.759 29.700 -0.108 0.000 1.144 303 E HN 0.294 nan 8.360 nan 0.000 0.397 304 L N 2.896 123.826 121.223 -0.489 0.000 2.275 304 L HA 0.399 4.746 4.340 0.012 0.000 0.288 304 L C -1.552 174.862 176.870 -0.761 0.000 1.046 304 L CA 0.135 54.721 54.840 -0.423 0.000 0.805 304 L CB 0.156 42.066 42.059 -0.250 0.000 1.193 304 L HN 0.384 nan 8.230 nan 0.000 0.426 305 F N 4.128 123.892 119.950 -0.310 0.000 2.539 305 F HA 0.506 5.041 4.527 0.014 0.000 0.318 305 F C -0.227 175.361 175.800 -0.354 0.000 1.135 305 F CA -0.884 56.803 58.000 -0.523 0.000 0.915 305 F CB 1.851 40.286 39.000 -0.941 0.000 1.176 305 F HN 0.018 nan 8.300 nan 0.000 0.440 306 V N 4.631 124.456 119.914 -0.149 0.000 2.439 306 V HA 0.297 4.425 4.120 0.012 0.000 0.282 306 V C 0.135 176.334 176.094 0.175 0.000 1.039 306 V CA -0.778 61.529 62.300 0.013 0.000 0.913 306 V CB 1.509 33.366 31.823 0.058 0.000 0.983 306 V HN 0.538 nan 8.190 nan 0.000 0.460 307 L N 7.227 128.577 121.223 0.212 0.000 2.360 307 L HA 0.292 4.640 4.340 0.012 0.000 0.276 307 L C -2.118 174.862 176.870 0.184 0.000 1.121 307 L CA -1.492 53.508 54.840 0.266 0.000 0.845 307 L CB 0.738 42.876 42.059 0.132 0.000 1.143 307 L HN 0.443 nan 8.230 nan 0.000 0.452 308 P HA 0.036 nan 4.420 nan 0.000 0.263 308 P C -1.983 175.371 177.300 0.090 0.000 1.195 308 P CA -0.855 62.323 63.100 0.131 0.000 0.762 308 P CB 0.353 32.125 31.700 0.120 0.000 0.799 309 P HA -0.266 nan 4.420 nan 0.000 0.218 309 P C 1.444 178.775 177.300 0.051 0.000 1.154 309 P CA 1.476 64.617 63.100 0.069 0.000 0.872 309 P CB -0.185 31.556 31.700 0.069 0.000 0.790 310 E N 0.023 120.250 120.200 0.045 0.000 2.265 310 E HA -0.157 4.201 4.350 0.012 0.000 0.196 310 E C 1.789 178.404 176.600 0.026 0.000 0.996 310 E CA 1.123 57.542 56.400 0.032 0.000 0.832 310 E CB -1.187 28.529 29.700 0.027 0.000 0.756 310 E HN 0.314 nan 8.360 nan 0.000 0.491 311 L N 0.959 122.199 121.223 0.028 0.000 2.341 311 L HA 0.059 4.407 4.340 0.012 0.000 0.214 311 L C 0.757 177.638 176.870 0.019 0.000 1.115 311 L CA 0.227 55.076 54.840 0.016 0.000 0.820 311 L CB 0.282 42.341 42.059 0.000 0.000 0.944 311 L HN -0.086 nan 8.230 nan 0.000 0.452 312 V N 2.136 122.065 119.914 0.026 0.000 2.304 312 V HA 0.140 4.268 4.120 0.012 0.000 0.262 312 V C 0.102 176.222 176.094 0.044 0.000 1.061 312 V CA -0.563 61.753 62.300 0.027 0.000 0.872 312 V CB 1.046 32.877 31.823 0.015 0.000 1.077 312 V HN 0.048 nan 8.190 nan 0.000 0.480 313 L N 5.430 126.683 121.223 0.051 0.000 2.410 313 L HA 0.447 4.795 4.340 0.012 0.000 0.273 313 L C 0.148 177.049 176.870 0.052 0.000 1.152 313 L CA 0.780 55.643 54.840 0.038 0.000 0.855 313 L CB 0.423 42.500 42.059 0.030 0.000 1.129 313 L HN 0.676 nan 8.230 nan 0.000 0.463 314 E N 3.058 123.263 120.200 0.009 0.000 2.369 314 E HA 0.577 4.934 4.350 0.012 0.000 0.270 314 E C -1.518 175.011 176.600 -0.118 0.000 0.909 314 E CA -1.017 55.380 56.400 -0.005 0.000 0.775 314 E CB 2.466 32.191 29.700 0.042 0.000 1.270 314 E HN 0.369 nan 8.360 nan 0.000 0.445 315 V N 2.981 122.784 119.914 -0.186 0.000 2.376 315 V HA 0.298 4.425 4.120 0.012 0.000 0.287 315 V C -2.421 173.582 176.094 -0.152 0.000 1.015 315 V CA -1.950 60.179 62.300 -0.285 0.000 0.834 315 V CB 1.307 32.704 31.823 -0.709 0.000 1.001 315 V HN 0.507 nan 8.190 nan 0.000 0.428 316 P HA 0.256 nan 4.420 nan 0.000 0.271 316 P C -0.575 176.708 177.300 -0.029 0.000 1.216 316 P CA -0.039 63.010 63.100 -0.084 0.000 0.776 316 P CB 0.614 32.276 31.700 -0.064 0.000 0.881 317 L N 3.613 124.857 121.223 0.034 0.000 2.307 317 L HA 0.498 4.845 4.340 0.012 0.000 0.282 317 L C 0.884 177.896 176.870 0.237 0.000 1.051 317 L CA -0.189 54.739 54.840 0.147 0.000 0.804 317 L CB 0.791 43.008 42.059 0.265 0.000 1.197 317 L HN 0.502 nan 8.230 nan 0.000 0.431 318 E N 1.499 121.802 120.200 0.172 0.000 2.392 318 E HA 0.346 4.704 4.350 0.012 0.000 0.279 318 E C -1.411 175.188 176.600 -0.003 0.000 0.964 318 E CA -0.926 55.590 56.400 0.194 0.000 0.777 318 E CB 2.067 31.856 29.700 0.148 0.000 1.249 318 E HN 0.484 nan 8.360 nan 0.000 0.449 319 H N 2.274 121.185 119.070 -0.266 0.000 2.481 319 H HA 0.230 4.794 4.556 0.013 0.000 0.339 319 H C -1.678 173.407 175.328 -0.405 0.000 1.131 319 H CA -2.085 53.675 56.048 -0.480 0.000 1.301 319 H CB 1.871 31.245 29.762 -0.645 0.000 1.476 319 H HN 0.449 nan 8.280 nan 0.000 0.529 320 P HA -0.093 nan 4.420 nan 0.000 0.219 320 P C 0.914 178.036 177.300 -0.296 0.000 1.150 320 P CA 1.591 64.177 63.100 -0.857 0.000 0.814 320 P CB 0.430 31.522 31.700 -1.014 0.000 0.787 321 T N -4.393 110.152 114.554 -0.015 0.000 2.958 321 T HA 0.243 4.601 4.350 0.012 0.000 0.256 321 T C 0.811 175.495 174.700 -0.027 0.000 0.983 321 T CA -0.191 61.918 62.100 0.016 0.000 0.924 321 T CB -0.480 68.406 68.868 0.031 0.000 1.136 321 T HN -0.065 nan 8.240 nan 0.000 0.506 322 L N 2.577 123.748 121.223 -0.087 0.000 2.328 322 L HA 0.425 4.773 4.340 0.012 0.000 0.280 322 L C 1.126 177.648 176.870 -0.579 0.000 1.111 322 L CA -0.421 54.065 54.840 -0.590 0.000 0.909 322 L CB 0.695 42.029 42.059 -1.209 0.000 1.277 322 L HN 0.188 nan 8.230 nan 0.000 0.433 323 E N 3.109 123.118 120.200 -0.317 0.000 2.160 323 E HA -0.205 4.153 4.350 0.012 0.000 0.195 323 E C 1.529 178.085 176.600 -0.073 0.000 0.991 323 E CA 1.539 57.863 56.400 -0.126 0.000 0.810 323 E CB 0.045 29.745 29.700 0.001 0.000 0.742 323 E HN 0.803 nan 8.360 nan 0.000 0.466 324 W N -0.190 121.169 121.300 0.098 0.000 2.678 324 W HA 0.004 4.672 4.660 0.013 0.000 0.256 324 W C 1.427 178.004 176.519 0.097 0.000 1.280 324 W CA -0.221 57.169 57.345 0.075 0.000 1.345 324 W CB -0.812 28.669 29.460 0.035 0.000 1.118 324 W HN -0.036 nan 8.180 nan 0.000 0.629 325 F N 2.964 122.674 119.950 -0.400 0.000 2.126 325 F HA -0.121 4.414 4.527 0.012 0.000 0.299 325 F C 2.717 178.535 175.800 0.030 0.000 1.096 325 F CA 2.949 60.831 58.000 -0.197 0.000 1.255 325 F CB -0.492 38.261 39.000 -0.410 0.000 0.997 325 F HN -0.083 nan 8.300 nan 0.000 0.479 326 A N 0.079 123.044 122.820 0.242 0.000 1.978 326 A HA -0.151 4.176 4.320 0.012 0.000 0.220 326 A C 2.233 179.887 177.584 0.117 0.000 1.170 326 A CA 1.629 53.775 52.037 0.182 0.000 0.636 326 A CB -1.400 17.674 19.000 0.122 0.000 0.810 326 A HN 0.451 nan 8.150 nan 0.000 0.448 327 A N -1.251 121.644 122.820 0.125 0.000 2.168 327 A HA 0.208 4.536 4.320 0.012 0.000 0.215 327 A C 1.746 179.372 177.584 0.070 0.000 1.152 327 A CA 0.945 53.043 52.037 0.102 0.000 0.716 327 A CB -0.334 18.746 19.000 0.132 0.000 0.794 327 A HN 0.363 nan 8.150 nan 0.000 0.465 328 L N -0.875 120.366 121.223 0.030 0.000 2.201 328 L HA 0.066 4.414 4.340 0.012 0.000 0.212 328 L C 1.928 178.810 176.870 0.020 0.000 1.105 328 L CA 1.467 56.292 54.840 -0.025 0.000 0.775 328 L CB -1.152 40.769 42.059 -0.230 0.000 0.913 328 L HN 0.685 nan 8.230 nan 0.000 0.440 329 G N -0.823 107.989 108.800 0.021 0.000 2.147 329 G HA2 -0.278 3.690 3.960 0.012 0.000 0.244 329 G HA3 -0.278 3.690 3.960 0.012 0.000 0.244 329 G C 0.340 175.204 174.900 -0.060 0.000 1.005 329 G CA 0.343 45.453 45.100 0.017 0.000 0.713 329 G HN 0.312 nan 8.290 nan 0.000 0.515 330 L N 0.096 121.281 121.223 -0.063 0.000 2.395 330 L HA 0.741 5.089 4.340 0.012 0.000 0.269 330 L C 1.095 177.752 176.870 -0.356 0.000 1.133 330 L CA -0.506 54.234 54.840 -0.167 0.000 0.812 330 L CB 0.898 42.998 42.059 0.068 0.000 1.125 330 L HN 0.555 nan 8.230 nan 0.000 0.452 331 R N 1.844 121.915 120.500 -0.714 0.000 2.734 331 R HA 0.521 4.869 4.340 0.012 0.000 0.271 331 R C -2.149 174.092 176.300 -0.097 0.000 1.021 331 R CA -0.989 54.863 56.100 -0.413 0.000 0.893 331 R CB 1.876 31.840 30.300 -0.559 0.000 1.244 331 R HN 0.640 nan 8.270 nan 0.000 0.464 332 W N 2.026 123.296 121.300 -0.050 0.000 3.213 332 W HA 0.344 5.011 4.660 0.012 0.000 0.318 332 W C -1.230 175.350 176.519 0.102 0.000 1.248 332 W CA -0.996 56.397 57.345 0.080 0.000 1.187 332 W CB 1.976 31.402 29.460 -0.058 0.000 1.403 332 W HN 0.698 nan 8.180 nan 0.000 0.556 333 Y N 1.082 121.238 120.300 -0.240 0.000 2.301 333 Y HA 0.554 5.111 4.550 0.012 0.000 0.328 333 Y C 0.791 176.911 175.900 0.365 0.000 1.242 333 Y CA 0.091 58.189 58.100 -0.004 0.000 1.323 333 Y CB 0.266 38.608 38.460 -0.196 0.000 1.266 333 Y HN 0.341 nan 8.280 nan 0.000 0.527 334 A N 2.031 125.112 122.820 0.434 0.000 1.975 334 A HA 0.077 4.404 4.320 0.012 0.000 0.215 334 A C 0.565 178.485 177.584 0.561 0.000 1.170 334 A CA 0.240 52.584 52.037 0.512 0.000 0.656 334 A CB -0.279 18.875 19.000 0.256 0.000 0.821 334 A HN 0.669 nan 8.150 nan 0.000 0.449 335 L N 2.257 123.749 121.223 0.449 0.000 2.261 335 L HA 0.360 4.708 4.340 0.012 0.000 0.289 335 L C -2.434 174.578 176.870 0.237 0.000 1.059 335 L CA -2.127 52.885 54.840 0.287 0.000 0.816 335 L CB 1.204 43.362 42.059 0.166 0.000 1.191 335 L HN 0.008 nan 8.230 nan 0.000 0.431 336 P HA 0.237 nan 4.420 nan 0.000 0.274 336 P C -1.180 176.001 177.300 -0.199 0.000 1.504 336 P CA -0.302 62.599 63.100 -0.330 0.000 1.011 336 P CB 1.007 32.009 31.700 -1.165 0.000 1.366 337 A N 4.821 127.546 122.820 -0.157 0.000 2.654 337 A HA 0.361 4.688 4.320 0.012 0.000 0.345 337 A C 0.239 177.576 177.584 -0.411 0.000 1.368 337 A CA -0.651 51.214 52.037 -0.287 0.000 0.895 337 A CB 0.160 18.997 19.000 -0.271 0.000 1.143 337 A HN 0.302 nan 8.150 nan 0.000 0.490 338 V N 2.486 121.993 119.914 -0.679 0.000 2.557 338 V HA 0.087 4.215 4.120 0.012 0.000 0.301 338 V C 1.292 176.977 176.094 -0.683 0.000 1.026 338 V CA 1.486 63.339 62.300 -0.746 0.000 1.137 338 V CB 0.720 31.819 31.823 -1.206 0.000 0.917 338 V HN 1.034 nan 8.190 nan 0.000 0.484 339 S N 1.527 117.031 115.700 -0.327 0.000 2.847 339 S HA 0.109 4.587 4.470 0.012 0.000 0.254 339 S C 0.583 175.161 174.600 -0.036 0.000 1.039 339 S CA 0.021 58.116 58.200 -0.175 0.000 1.113 339 S CB -0.382 62.751 63.200 -0.113 0.000 1.092 339 S HN 0.942 nan 8.310 nan 0.000 0.620 340 N N 0.533 119.221 118.700 -0.019 0.000 2.365 340 N HA 0.332 5.079 4.740 0.012 0.000 0.257 340 N C -0.339 175.226 175.510 0.092 0.000 1.287 340 N CA -0.564 52.519 53.050 0.055 0.000 0.882 340 N CB 0.336 38.857 38.487 0.056 0.000 1.250 340 N HN 0.215 nan 8.380 nan 0.000 0.507 341 M N 1.384 121.050 119.600 0.110 0.000 2.423 341 M HA 0.332 4.820 4.480 0.012 0.000 0.335 341 M C -0.619 175.829 176.300 0.247 0.000 1.177 341 M CA -0.831 54.585 55.300 0.192 0.000 1.038 341 M CB 2.636 35.368 32.600 0.220 0.000 1.641 341 M HN 0.184 nan 8.290 nan 0.000 0.455 342 L N 3.464 124.824 121.223 0.228 0.000 2.292 342 L HA 0.416 4.763 4.340 0.012 0.000 0.284 342 L C -1.074 175.950 176.870 0.256 0.000 1.065 342 L CA -0.683 54.283 54.840 0.210 0.000 0.806 342 L CB 0.868 42.997 42.059 0.117 0.000 1.175 342 L HN 0.587 nan 8.230 nan 0.000 0.431 343 L N 5.546 126.918 121.223 0.247 0.000 2.262 343 L HA 0.421 4.769 4.340 0.012 0.000 0.288 343 L C -0.467 176.438 176.870 0.058 0.000 1.035 343 L CA 0.176 55.046 54.840 0.049 0.000 0.820 343 L CB 0.935 43.018 42.059 0.039 0.000 1.204 343 L HN 0.611 nan 8.230 nan 0.000 0.424 344 E N 6.696 126.847 120.200 -0.082 0.000 2.109 344 E HA 0.358 4.715 4.350 0.012 0.000 0.278 344 E C -1.470 175.045 176.600 -0.142 0.000 0.954 344 E CA -0.333 56.031 56.400 -0.060 0.000 0.779 344 E CB 0.871 30.530 29.700 -0.068 0.000 1.093 344 E HN 0.726 nan 8.360 nan 0.000 0.401 345 I N 2.549 123.043 120.570 -0.127 0.000 2.478 345 I HA 0.258 4.436 4.170 0.012 0.000 0.287 345 I C 0.867 176.770 176.117 -0.356 0.000 1.042 345 I CA -0.815 60.272 61.300 -0.355 0.000 1.067 345 I CB 2.022 39.731 38.000 -0.485 0.000 1.233 345 I HN 0.769 nan 8.210 nan 0.000 0.431 346 G N 4.285 112.899 108.800 -0.311 0.000 2.422 346 G HA2 -0.136 3.832 3.960 0.012 0.000 0.301 346 G HA3 -0.136 3.832 3.960 0.012 0.000 0.301 346 G C 1.049 176.029 174.900 0.133 0.000 0.981 346 G CA 0.947 46.079 45.100 0.053 0.000 0.994 346 G HN 1.522 nan 8.290 nan 0.000 0.514 347 G N -1.838 106.981 108.800 0.031 0.000 2.268 347 G HA2 -0.259 3.708 3.960 0.012 0.000 0.240 347 G HA3 -0.259 3.708 3.960 0.012 0.000 0.240 347 G C 0.582 175.434 174.900 -0.081 0.000 1.010 347 G CA 0.401 45.516 45.100 0.025 0.000 0.618 347 G HN 1.277 nan 8.290 nan 0.000 0.516 348 L N 1.180 122.296 121.223 -0.178 0.000 2.397 348 L HA 0.507 4.855 4.340 0.012 0.000 0.271 348 L C 0.307 176.982 176.870 -0.325 0.000 1.148 348 L CA -0.085 54.534 54.840 -0.368 0.000 0.825 348 L CB 0.864 42.597 42.059 -0.543 0.000 1.117 348 L HN 0.235 nan 8.230 nan 0.000 0.456 349 E N 3.155 123.102 120.200 -0.422 0.000 2.165 349 E HA 0.347 4.705 4.350 0.012 0.000 0.266 349 E C -1.426 174.945 176.600 -0.381 0.000 0.889 349 E CA -0.382 55.864 56.400 -0.256 0.000 0.756 349 E CB 1.543 31.159 29.700 -0.139 0.000 1.131 349 E HN 0.291 nan 8.360 nan 0.000 0.411 350 F N 2.095 122.013 119.950 -0.053 0.000 2.291 350 F HA 0.088 4.623 4.527 0.014 0.000 0.368 350 F C 1.621 177.456 175.800 0.059 0.000 1.085 350 F CA -0.494 57.500 58.000 -0.010 0.000 1.165 350 F CB 1.023 40.002 39.000 -0.034 0.000 1.429 350 F HN 0.445 nan 8.300 nan 0.000 0.503 351 S N 1.438 117.244 115.700 0.177 0.000 2.442 351 S HA 0.078 4.556 4.470 0.012 0.000 0.236 351 S C 0.824 175.553 174.600 0.214 0.000 1.007 351 S CA 0.459 58.760 58.200 0.169 0.000 0.965 351 S CB -0.039 63.238 63.200 0.129 0.000 0.773 351 S HN 0.489 nan 8.310 nan 0.000 0.504 352 A N 0.267 123.253 122.820 0.278 0.000 2.332 352 A HA 0.846 5.174 4.320 0.012 0.000 0.300 352 A C -0.153 177.671 177.584 0.400 0.000 1.153 352 A CA -0.227 51.998 52.037 0.313 0.000 0.764 352 A CB 1.247 20.413 19.000 0.277 0.000 1.174 352 A HN 1.192 nan 8.150 nan 0.000 0.467 353 A N 3.977 126.990 122.820 0.321 0.000 3.306 353 A HA 0.558 4.885 4.320 0.012 0.000 0.236 353 A C -3.053 174.660 177.584 0.215 0.000 1.182 353 A CA -0.700 51.482 52.037 0.243 0.000 1.024 353 A CB 0.157 19.292 19.000 0.224 0.000 1.384 353 A HN 0.541 nan 8.150 nan 0.000 0.751 354 P HA 0.328 nan 4.420 nan 0.000 0.262 354 P C -0.616 176.734 177.300 0.083 0.000 1.182 354 P CA 0.671 63.758 63.100 -0.022 0.000 0.761 354 P CB 0.040 31.700 31.700 -0.067 0.000 0.795 355 F N 0.417 120.331 119.950 -0.060 0.000 2.593 355 F HA 0.811 5.345 4.527 0.011 0.000 0.320 355 F C -0.598 175.135 175.800 -0.112 0.000 1.060 355 F CA -1.339 56.626 58.000 -0.058 0.000 0.940 355 F CB 1.677 40.509 39.000 -0.280 0.000 1.268 355 F HN 0.436 nan 8.300 nan 0.000 0.475 356 S N 0.045 115.876 115.700 0.218 0.000 2.547 356 S HA 0.877 5.354 4.470 0.012 0.000 0.270 356 S C -0.808 173.804 174.600 0.020 0.000 1.150 356 S CA -0.146 58.103 58.200 0.081 0.000 0.850 356 S CB 1.358 64.640 63.200 0.138 0.000 1.118 356 S HN 1.556 nan 8.310 nan 0.000 0.461 357 G N 0.169 108.933 108.800 -0.061 0.000 3.193 357 G HA2 0.688 4.656 3.960 0.012 0.000 0.186 357 G HA3 0.688 4.656 3.960 0.012 0.000 0.186 357 G C -1.335 173.652 174.900 0.144 0.000 1.536 357 G CA 0.011 45.032 45.100 -0.132 0.000 0.943 357 G HN 1.375 nan 8.290 nan 0.000 0.781 358 W N -1.290 120.015 121.300 0.008 0.000 3.213 358 W HA 0.786 5.452 4.660 0.010 0.000 0.318 358 W C -1.751 174.767 176.519 -0.001 0.000 1.248 358 W CA -2.143 55.221 57.345 0.031 0.000 1.187 358 W CB 0.327 29.849 29.460 0.102 0.000 1.403 358 W HN 0.364 nan 8.180 nan 0.000 0.556 359 Y N 3.014 123.499 120.300 0.307 0.000 2.457 359 Y HA 0.244 4.802 4.550 0.013 0.000 0.341 359 Y C 0.913 176.866 175.900 0.088 0.000 1.240 359 Y CA -0.362 57.803 58.100 0.107 0.000 1.437 359 Y CB 0.980 39.424 38.460 -0.027 0.000 1.328 359 Y HN 0.530 nan 8.280 nan 0.000 0.588 360 M N 1.906 121.652 119.600 0.243 0.000 2.180 360 M HA 0.230 4.718 4.480 0.012 0.000 0.350 360 M C 1.221 177.512 176.300 -0.016 0.000 1.125 360 M CA -0.056 55.312 55.300 0.113 0.000 1.031 360 M CB 1.419 34.061 32.600 0.070 0.000 1.623 360 M HN 0.783 nan 8.290 nan 0.000 0.451 361 S N 2.117 117.779 115.700 -0.062 0.000 2.426 361 S HA -0.254 4.223 4.470 0.012 0.000 0.253 361 S C 1.555 176.037 174.600 -0.197 0.000 1.104 361 S CA 2.979 61.089 58.200 -0.150 0.000 1.158 361 S CB -0.604 62.582 63.200 -0.022 0.000 1.043 361 S HN 0.957 nan 8.310 nan 0.000 0.443 362 T N -1.279 113.177 114.554 -0.163 0.000 3.035 362 T HA 0.094 4.452 4.350 0.012 0.000 0.268 362 T C 1.441 175.986 174.700 -0.258 0.000 1.109 362 T CA 1.207 63.157 62.100 -0.250 0.000 1.119 362 T CB -0.426 68.246 68.868 -0.327 0.000 0.900 362 T HN 0.595 nan 8.240 nan 0.000 0.503 363 E N 0.705 120.767 120.200 -0.230 0.000 2.106 363 E HA 0.003 4.360 4.350 0.012 0.000 0.192 363 E C 1.893 178.216 176.600 -0.461 0.000 0.984 363 E CA 1.188 57.449 56.400 -0.232 0.000 0.806 363 E CB -0.173 29.511 29.700 -0.026 0.000 0.750 363 E HN 0.607 nan 8.360 nan 0.000 0.458 364 I N -0.155 120.022 120.570 -0.655 0.000 2.512 364 I HA -0.015 4.162 4.170 0.012 0.000 0.247 364 I C 2.533 178.300 176.117 -0.583 0.000 1.094 364 I CA 0.754 61.490 61.300 -0.940 0.000 1.427 364 I CB -0.371 36.935 38.000 -1.156 0.000 1.149 364 I HN 0.078 nan 8.210 nan 0.000 0.438 365 G N 0.241 108.806 108.800 -0.391 0.000 2.432 365 G HA2 -0.157 3.811 3.960 0.012 0.000 0.219 365 G HA3 -0.157 3.811 3.960 0.012 0.000 0.219 365 G C 1.582 176.376 174.900 -0.177 0.000 1.135 365 G CA 1.522 46.489 45.100 -0.223 0.000 0.767 365 G HN 0.302 nan 8.290 nan 0.000 0.550 366 T N -0.291 114.132 114.554 -0.219 0.000 3.044 366 T HA 0.120 4.478 4.350 0.012 0.000 0.237 366 T C 2.489 177.086 174.700 -0.172 0.000 1.001 366 T CA 0.143 62.134 62.100 -0.181 0.000 1.160 366 T CB 0.145 68.884 68.868 -0.215 0.000 0.889 366 T HN 0.021 nan 8.240 nan 0.000 0.442 367 R N 2.048 122.422 120.500 -0.211 0.000 2.051 367 R HA 0.180 4.527 4.340 0.012 0.000 0.225 367 R C 2.153 178.341 176.300 -0.187 0.000 1.155 367 R CA 0.993 56.978 56.100 -0.191 0.000 0.945 367 R CB -1.197 28.985 30.300 -0.197 0.000 0.840 367 R HN 0.300 nan 8.270 nan 0.000 0.432 368 N N 1.149 119.691 118.700 -0.263 0.000 2.149 368 N HA -0.103 4.644 4.740 0.012 0.000 0.188 368 N C 1.899 177.371 175.510 -0.064 0.000 1.019 368 N CA 1.069 53.979 53.050 -0.234 0.000 0.857 368 N CB -0.199 37.858 38.487 -0.716 0.000 0.997 368 N HN 0.200 nan 8.380 nan 0.000 0.426 369 L N -0.961 120.174 121.223 -0.146 0.000 2.354 369 L HA 0.097 4.444 4.340 0.012 0.000 0.212 369 L C 1.159 178.076 176.870 0.078 0.000 1.091 369 L CA 0.385 55.234 54.840 0.015 0.000 0.828 369 L CB 0.245 42.283 42.059 -0.034 0.000 0.973 369 L HN 0.172 nan 8.230 nan 0.000 0.461 370 C N -1.749 117.555 119.300 0.006 0.000 3.230 370 C HA 0.190 4.657 4.460 0.012 0.000 0.300 370 C C 0.749 175.743 174.990 0.007 0.000 1.292 370 C CA -0.946 58.086 59.018 0.023 0.000 1.707 370 C CB -0.129 27.609 27.740 -0.002 0.000 2.181 370 C HN 0.290 nan 8.230 nan 0.000 0.655 371 D N 2.488 122.864 120.400 -0.041 0.000 2.478 371 D HA 0.049 4.696 4.640 0.012 0.000 0.234 371 D C -1.460 174.863 176.300 0.038 0.000 1.154 371 D CA -0.855 53.116 54.000 -0.049 0.000 0.874 371 D CB 0.564 41.178 40.800 -0.310 0.000 1.198 371 D HN 0.128 nan 8.370 nan 0.000 0.455 372 P HA -0.112 nan 4.420 nan 0.000 0.218 372 P C 0.624 178.036 177.300 0.188 0.000 1.149 372 P CA 1.172 64.374 63.100 0.171 0.000 0.817 372 P CB 0.017 31.814 31.700 0.161 0.000 0.785 373 H N -2.330 116.746 119.070 0.009 0.000 2.538 373 H HA 0.343 4.907 4.556 0.013 0.000 0.286 373 H C 0.806 176.134 175.328 -0.001 0.000 1.035 373 H CA -0.037 56.012 56.048 0.002 0.000 1.169 373 H CB -0.211 29.552 29.762 0.002 0.000 1.417 373 H HN -0.015 nan 8.280 nan 0.000 0.567 374 R N -0.408 120.009 120.500 -0.139 0.000 3.361 374 R HA 0.184 4.532 4.340 0.012 0.000 0.188 374 R C 1.015 177.273 176.300 -0.070 0.000 1.441 374 R CA -0.799 55.232 56.100 -0.116 0.000 0.810 374 R CB -0.800 29.453 30.300 -0.078 0.000 1.658 374 R HN 0.078 nan 8.270 nan 0.000 0.483 375 Y N 1.731 122.054 120.300 0.039 0.000 2.403 375 Y HA -0.094 4.464 4.550 0.012 0.000 0.291 375 Y C 0.831 176.765 175.900 0.057 0.000 1.143 375 Y CA 1.483 59.622 58.100 0.066 0.000 1.257 375 Y CB -0.378 38.164 38.460 0.137 0.000 0.984 375 Y HN 0.564 nan 8.280 nan 0.000 0.550 376 N N 0.958 119.756 118.700 0.163 0.000 2.698 376 N HA -0.232 4.515 4.740 0.012 0.000 0.258 376 N C 0.538 176.138 175.510 0.150 0.000 0.978 376 N CA 0.300 53.426 53.050 0.127 0.000 0.777 376 N CB -0.964 37.579 38.487 0.094 0.000 0.907 376 N HN 0.630 nan 8.380 nan 0.000 0.543 377 I N -3.018 117.656 120.570 0.173 0.000 3.735 377 I HA -0.004 4.174 4.170 0.012 0.000 0.310 377 I C 1.719 177.935 176.117 0.165 0.000 1.270 377 I CA -0.384 61.014 61.300 0.163 0.000 1.207 377 I CB -0.020 38.081 38.000 0.168 0.000 1.013 377 I HN 0.132 nan 8.210 nan 0.000 0.452 378 L N 1.829 123.159 121.223 0.177 0.000 1.990 378 L HA -0.248 4.100 4.340 0.012 0.000 0.213 378 L C 2.585 179.663 176.870 0.346 0.000 1.072 378 L CA 2.193 57.171 54.840 0.230 0.000 0.755 378 L CB -0.987 41.178 42.059 0.178 0.000 0.889 378 L HN 0.504 nan 8.230 nan 0.000 0.432 379 E N -1.134 119.263 120.200 0.329 0.000 2.077 379 E HA -0.224 4.133 4.350 0.012 0.000 0.193 379 E C 1.763 178.402 176.600 0.064 0.000 0.989 379 E CA 1.294 57.816 56.400 0.204 0.000 0.800 379 E CB 0.048 29.810 29.700 0.104 0.000 0.746 379 E HN 0.504 nan 8.360 nan 0.000 0.452 380 D N 0.089 120.530 120.400 0.068 0.000 2.087 380 D HA -0.175 4.472 4.640 0.012 0.000 0.192 380 D C 2.098 178.400 176.300 0.004 0.000 0.993 380 D CA 1.435 55.443 54.000 0.014 0.000 0.828 380 D CB -0.495 40.322 40.800 0.030 0.000 0.968 380 D HN 0.118 nan 8.370 nan 0.000 0.448 381 V N 1.622 121.588 119.914 0.087 0.000 2.332 381 V HA -0.263 3.864 4.120 0.012 0.000 0.248 381 V C 2.555 178.730 176.094 0.136 0.000 1.055 381 V CA 1.876 64.271 62.300 0.158 0.000 1.038 381 V CB -0.884 31.106 31.823 0.279 0.000 0.651 381 V HN 0.202 nan 8.190 nan 0.000 0.450 382 A N -0.299 122.614 122.820 0.155 0.000 1.902 382 A HA -0.164 4.164 4.320 0.012 0.000 0.217 382 A C 2.396 179.957 177.584 -0.038 0.000 1.181 382 A CA 2.050 54.171 52.037 0.139 0.000 0.623 382 A CB -0.704 18.452 19.000 0.261 0.000 0.818 382 A HN 0.340 nan 8.150 nan 0.000 0.443 383 V N -0.740 119.105 119.914 -0.115 0.000 2.407 383 V HA -0.317 3.810 4.120 0.012 0.000 0.248 383 V C 2.585 178.529 176.094 -0.250 0.000 1.055 383 V CA 2.024 64.215 62.300 -0.183 0.000 1.049 383 V CB -0.969 30.750 31.823 -0.172 0.000 0.662 383 V HN 0.733 nan 8.190 nan 0.000 0.455 384 C N -0.613 118.481 119.300 -0.343 0.000 2.450 384 C HA -0.065 4.402 4.460 0.012 0.000 0.279 384 C C 2.562 177.146 174.990 -0.677 0.000 1.335 384 C CA 0.690 59.264 59.018 -0.740 0.000 1.749 384 C CB -0.927 26.086 27.740 -1.212 0.000 1.963 384 C HN 0.513 nan 8.230 nan 0.000 0.501 385 M N 0.067 119.522 119.600 -0.242 0.000 2.618 385 M HA 0.039 4.527 4.480 0.012 0.000 0.240 385 M C 0.355 176.638 176.300 -0.028 0.000 1.123 385 M CA 0.884 56.195 55.300 0.018 0.000 1.060 385 M CB -0.555 32.151 32.600 0.177 0.000 1.535 385 M HN 0.298 nan 8.290 nan 0.000 0.507 386 D N 1.354 121.687 120.400 -0.112 0.000 2.716 386 D HA -0.140 4.507 4.640 0.012 0.000 0.239 386 D C -0.929 175.338 176.300 -0.055 0.000 1.125 386 D CA 0.295 54.237 54.000 -0.096 0.000 0.681 386 D CB -0.621 40.131 40.800 -0.080 0.000 1.070 386 D HN 0.303 nan 8.370 nan 0.000 0.432 387 L N 0.225 121.418 121.223 -0.049 0.000 2.357 387 L HA 0.333 4.681 4.340 0.012 0.000 0.273 387 L C 0.805 177.604 176.870 -0.119 0.000 1.080 387 L CA -0.759 54.072 54.840 -0.014 0.000 0.803 387 L CB 0.921 43.041 42.059 0.102 0.000 1.174 387 L HN 0.075 nan 8.230 nan 0.000 0.443 388 D N 1.273 121.628 120.400 -0.076 0.000 2.367 388 D HA -0.019 4.628 4.640 0.012 0.000 0.255 388 D C 1.044 177.146 176.300 -0.331 0.000 1.300 388 D CA -0.086 53.832 54.000 -0.137 0.000 0.959 388 D CB 0.678 41.457 40.800 -0.034 0.000 1.064 388 D HN 0.588 nan 8.370 nan 0.000 0.509 389 T N 0.741 114.903 114.554 -0.653 0.000 3.235 389 T HA 0.147 4.504 4.350 0.012 0.000 0.251 389 T C 1.377 175.713 174.700 -0.606 0.000 1.060 389 T CA -0.123 61.140 62.100 -1.395 0.000 0.949 389 T CB -0.022 67.863 68.868 -1.637 0.000 1.020 389 T HN 0.252 nan 8.240 nan 0.000 0.564 390 R N 0.119 120.462 120.500 -0.262 0.000 2.254 390 R HA 0.196 4.544 4.340 0.012 0.000 0.195 390 R C 0.587 176.909 176.300 0.036 0.000 0.957 390 R CA 0.363 56.411 56.100 -0.087 0.000 1.024 390 R CB 0.443 30.699 30.300 -0.073 0.000 0.952 390 R HN 0.342 nan 8.270 nan 0.000 0.484 391 T N -0.827 113.789 114.554 0.105 0.000 2.916 391 T HA 0.103 4.460 4.350 0.012 0.000 0.298 391 T C 1.171 176.057 174.700 0.309 0.000 1.031 391 T CA -0.557 61.646 62.100 0.171 0.000 0.993 391 T CB 1.744 70.674 68.868 0.103 0.000 1.045 391 T HN 0.229 nan 8.240 nan 0.000 0.454 392 T N 1.503 116.193 114.554 0.227 0.000 2.720 392 T HA -0.148 4.209 4.350 0.012 0.000 0.268 392 T C 2.109 176.868 174.700 0.097 0.000 1.037 392 T CA 1.906 64.092 62.100 0.144 0.000 1.144 392 T CB -0.896 68.007 68.868 0.058 0.000 0.864 392 T HN 0.717 nan 8.240 nan 0.000 0.444 393 S N 2.233 117.989 115.700 0.093 0.000 2.528 393 S HA -0.088 4.389 4.470 0.012 0.000 0.244 393 S C 2.052 176.703 174.600 0.085 0.000 0.982 393 S CA 0.937 59.178 58.200 0.068 0.000 0.953 393 S CB -0.943 62.289 63.200 0.054 0.000 0.754 393 S HN 0.818 nan 8.310 nan 0.000 0.529 394 S N 1.416 117.205 115.700 0.148 0.000 2.593 394 S HA 0.269 4.747 4.470 0.012 0.000 0.217 394 S C 0.840 175.532 174.600 0.154 0.000 0.966 394 S CA -0.189 58.106 58.200 0.159 0.000 0.914 394 S CB -0.948 62.380 63.200 0.212 0.000 0.776 394 S HN 0.552 nan 8.310 nan 0.000 0.523 395 L N 1.246 122.523 121.223 0.089 0.000 3.742 395 L HA -0.176 4.172 4.340 0.012 0.000 0.431 395 L C 1.554 178.449 176.870 0.041 0.000 1.220 395 L CA 0.728 55.567 54.840 -0.002 0.000 0.863 395 L CB -2.134 39.929 42.059 0.008 0.000 1.751 395 L HN 0.772 nan 8.230 nan 0.000 0.922 396 W N -0.488 120.825 121.300 0.022 0.000 2.467 396 W HA -0.059 4.608 4.660 0.012 0.000 0.275 396 W C 1.661 178.200 176.519 0.032 0.000 1.239 396 W CA 0.820 58.181 57.345 0.027 0.000 1.266 396 W CB -0.501 28.971 29.460 0.020 0.000 1.112 396 W HN 0.263 nan 8.180 nan 0.000 0.576 397 K N 1.115 121.115 120.400 -0.667 0.000 2.103 397 K HA -0.120 4.207 4.320 0.012 0.000 0.204 397 K C 1.471 177.948 176.600 -0.205 0.000 1.052 397 K CA 2.142 58.074 56.287 -0.592 0.000 0.945 397 K CB -0.200 31.806 32.500 -0.823 0.000 0.722 397 K HN 0.022 nan 8.250 nan 0.000 0.443 398 D N 0.673 120.973 120.400 -0.168 0.000 2.117 398 D HA -0.116 4.532 4.640 0.012 0.000 0.198 398 D C 1.581 177.884 176.300 0.004 0.000 0.982 398 D CA 1.121 55.078 54.000 -0.072 0.000 0.828 398 D CB 0.075 40.837 40.800 -0.063 0.000 0.967 398 D HN 0.082 nan 8.370 nan 0.000 0.464 399 K N 0.531 120.961 120.400 0.050 0.000 2.057 399 K HA 0.002 4.330 4.320 0.012 0.000 0.206 399 K C 2.189 178.862 176.600 0.121 0.000 1.050 399 K CA 1.050 57.393 56.287 0.092 0.000 0.935 399 K CB -0.119 32.454 32.500 0.122 0.000 0.715 399 K HN 0.087 nan 8.250 nan 0.000 0.439 400 A N 1.717 124.629 122.820 0.153 0.000 1.845 400 A HA -0.123 4.205 4.320 0.012 0.000 0.215 400 A C 2.430 180.106 177.584 0.152 0.000 1.195 400 A CA 1.881 54.035 52.037 0.195 0.000 0.616 400 A CB -0.919 18.232 19.000 0.251 0.000 0.832 400 A HN 0.317 nan 8.150 nan 0.000 0.443 401 A N -0.527 122.343 122.820 0.084 0.000 1.927 401 A HA -0.108 4.220 4.320 0.012 0.000 0.220 401 A C 2.248 179.856 177.584 0.039 0.000 1.185 401 A CA 2.121 54.182 52.037 0.041 0.000 0.639 401 A CB -1.126 17.858 19.000 -0.026 0.000 0.820 401 A HN 0.461 nan 8.150 nan 0.000 0.451 402 V N 0.213 120.156 119.914 0.049 0.000 2.287 402 V HA -0.243 3.884 4.120 0.012 0.000 0.248 402 V C 2.612 178.754 176.094 0.080 0.000 1.053 402 V CA 2.241 64.576 62.300 0.059 0.000 1.027 402 V CB -0.751 31.114 31.823 0.070 0.000 0.646 402 V HN 0.542 nan 8.190 nan 0.000 0.447 403 E N -0.019 120.253 120.200 0.121 0.000 2.077 403 E HA -0.153 4.204 4.350 0.012 0.000 0.193 403 E C 2.142 178.803 176.600 0.102 0.000 0.989 403 E CA 1.312 57.811 56.400 0.165 0.000 0.800 403 E CB -0.419 29.377 29.700 0.160 0.000 0.746 403 E HN 0.581 nan 8.360 nan 0.000 0.452 404 I N 1.683 122.345 120.570 0.153 0.000 2.163 404 I HA -0.290 3.888 4.170 0.012 0.000 0.243 404 I C 2.178 178.300 176.117 0.008 0.000 1.085 404 I CA 0.983 62.378 61.300 0.157 0.000 1.347 404 I CB -0.345 37.789 38.000 0.223 0.000 1.044 404 I HN 0.091 nan 8.210 nan 0.000 0.408 405 N N 0.647 119.342 118.700 -0.007 0.000 2.166 405 N HA -0.176 4.571 4.740 0.012 0.000 0.186 405 N C 1.885 177.366 175.510 -0.048 0.000 1.019 405 N CA 1.224 54.247 53.050 -0.046 0.000 0.856 405 N CB -0.207 38.258 38.487 -0.036 0.000 0.993 405 N HN 0.207 nan 8.380 nan 0.000 0.426 406 L N 1.461 122.655 121.223 -0.049 0.000 2.093 406 L HA 0.000 4.348 4.340 0.012 0.000 0.208 406 L C 2.191 178.946 176.870 -0.191 0.000 1.085 406 L CA 1.345 56.121 54.840 -0.106 0.000 0.755 406 L CB -0.908 41.071 42.059 -0.133 0.000 0.904 406 L HN 0.046 nan 8.230 nan 0.000 0.435 407 A N -1.036 121.621 122.820 -0.273 0.000 1.877 407 A HA -0.140 4.188 4.320 0.012 0.000 0.216 407 A C 2.267 179.788 177.584 -0.106 0.000 1.186 407 A CA 1.970 53.794 52.037 -0.355 0.000 0.620 407 A CB -1.119 17.376 19.000 -0.841 0.000 0.822 407 A HN 0.281 nan 8.150 nan 0.000 0.443 408 V N 0.086 119.962 119.914 -0.063 0.000 2.282 408 V HA -0.299 3.829 4.120 0.012 0.000 0.249 408 V C 2.587 178.701 176.094 0.034 0.000 1.057 408 V CA 2.126 64.432 62.300 0.010 0.000 1.032 408 V CB -0.793 30.952 31.823 -0.129 0.000 0.645 408 V HN 0.570 nan 8.190 nan 0.000 0.447 409 L N -0.715 120.488 121.223 -0.033 0.000 2.017 409 L HA -0.225 4.123 4.340 0.012 0.000 0.208 409 L C 2.631 179.533 176.870 0.054 0.000 1.073 409 L CA 2.123 56.958 54.840 -0.009 0.000 0.745 409 L CB -0.701 41.349 42.059 -0.016 0.000 0.894 409 L HN 0.486 nan 8.230 nan 0.000 0.432 410 H N -0.563 118.463 119.070 -0.074 0.000 2.353 410 H HA -0.125 4.438 4.556 0.013 0.000 0.300 410 H C 2.289 177.600 175.328 -0.027 0.000 1.090 410 H CA 1.874 57.867 56.048 -0.090 0.000 1.327 410 H CB 0.071 29.708 29.762 -0.208 0.000 1.383 410 H HN 0.157 nan 8.280 nan 0.000 0.508 411 S N -0.674 114.959 115.700 -0.111 0.000 2.406 411 S HA -0.066 4.411 4.470 0.012 0.000 0.228 411 S C 1.877 176.437 174.600 -0.067 0.000 1.020 411 S CA 0.991 59.108 58.200 -0.139 0.000 0.965 411 S CB -0.323 62.878 63.200 0.002 0.000 0.798 411 S HN 0.386 nan 8.310 nan 0.000 0.488 412 F N 1.880 121.760 119.950 -0.116 0.000 2.259 412 F HA -0.041 4.493 4.527 0.012 0.000 0.298 412 F C 2.707 178.449 175.800 -0.097 0.000 1.088 412 F CA 0.735 58.693 58.000 -0.071 0.000 1.358 412 F CB -0.192 38.793 39.000 -0.026 0.000 1.040 412 F HN 0.178 nan 8.300 nan 0.000 0.505 413 Q N 0.254 120.087 119.800 0.054 0.000 2.016 413 Q HA -0.207 4.141 4.340 0.012 0.000 0.200 413 Q C 2.348 178.291 176.000 -0.094 0.000 0.978 413 Q CA 1.500 57.289 55.803 -0.023 0.000 0.833 413 Q CB -0.449 28.271 28.738 -0.030 0.000 0.895 413 Q HN 0.448 nan 8.270 nan 0.000 0.427 414 L N 0.312 121.413 121.223 -0.204 0.000 2.013 414 L HA -0.196 4.151 4.340 0.012 0.000 0.212 414 L C 1.925 178.708 176.870 -0.145 0.000 1.073 414 L CA 1.400 56.111 54.840 -0.215 0.000 0.753 414 L CB -0.290 41.545 42.059 -0.373 0.000 0.890 414 L HN 0.224 nan 8.230 nan 0.000 0.432 415 A N -1.175 121.554 122.820 -0.153 0.000 2.238 415 A HA -0.046 4.281 4.320 0.012 0.000 0.208 415 A C 0.775 178.296 177.584 -0.106 0.000 1.177 415 A CA 0.100 52.054 52.037 -0.139 0.000 0.804 415 A CB -0.115 18.765 19.000 -0.200 0.000 0.823 415 A HN 0.481 nan 8.150 nan 0.000 0.482 416 K N -1.341 119.012 120.400 -0.079 0.000 3.069 416 K HA -0.137 4.190 4.320 0.012 0.000 0.267 416 K C -0.320 176.256 176.600 -0.041 0.000 1.082 416 K CA 0.884 57.139 56.287 -0.054 0.000 0.782 416 K CB -2.970 29.497 32.500 -0.054 0.000 1.230 416 K HN 0.338 nan 8.250 nan 0.000 0.488 417 V N 0.879 120.781 119.914 -0.020 0.000 2.532 417 V HA 0.232 4.360 4.120 0.012 0.000 0.295 417 V C 0.993 177.180 176.094 0.156 0.000 1.041 417 V CA -0.654 61.670 62.300 0.039 0.000 0.926 417 V CB 1.954 33.730 31.823 -0.079 0.000 0.992 417 V HN 0.232 nan 8.190 nan 0.000 0.457 418 T N 6.015 120.625 114.554 0.093 0.000 2.870 418 T HA 0.555 4.912 4.350 0.012 0.000 0.300 418 T C -0.274 174.478 174.700 0.087 0.000 0.989 418 T CA 0.533 62.602 62.100 -0.051 0.000 1.139 418 T CB 0.186 68.853 68.868 -0.334 0.000 0.920 418 T HN 0.560 nan 8.240 nan 0.000 0.537 419 I N 2.242 122.794 120.570 -0.030 0.000 3.066 419 I HA 0.636 4.814 4.170 0.012 0.000 0.307 419 I C -1.720 174.409 176.117 0.020 0.000 1.366 419 I CA -0.943 60.364 61.300 0.013 0.000 0.972 419 I CB 2.014 39.887 38.000 -0.211 0.000 1.307 419 I HN 0.424 nan 8.210 nan 0.000 0.470 420 V N 4.290 124.278 119.914 0.123 0.000 2.686 420 V HA 0.456 4.584 4.120 0.012 0.000 0.306 420 V C -1.303 174.841 176.094 0.083 0.000 1.065 420 V CA -0.314 62.067 62.300 0.135 0.000 0.894 420 V CB 2.250 34.252 31.823 0.299 0.000 1.004 420 V HN 0.869 nan 8.190 nan 0.000 0.424 421 D N 3.953 124.382 120.400 0.048 0.000 2.354 421 D HA 0.212 4.859 4.640 0.012 0.000 0.247 421 D C 1.307 177.609 176.300 0.004 0.000 1.138 421 D CA 0.038 54.053 54.000 0.026 0.000 0.958 421 D CB 0.475 41.253 40.800 -0.037 0.000 1.144 421 D HN 0.741 nan 8.370 nan 0.000 0.458 422 H N 0.012 118.996 119.070 -0.144 0.000 2.489 422 H HA -0.177 4.387 4.556 0.012 0.000 0.295 422 H C 0.943 176.149 175.328 -0.203 0.000 1.082 422 H CA 1.426 57.350 56.048 -0.207 0.000 1.295 422 H CB -0.628 28.950 29.762 -0.307 0.000 1.380 422 H HN 0.524 nan 8.280 nan 0.000 0.548 423 H N 1.178 120.102 119.070 -0.242 0.000 2.268 423 H HA 0.160 4.724 4.556 0.012 0.000 0.304 423 H C 2.608 177.925 175.328 -0.018 0.000 1.064 423 H CA 1.313 57.283 56.048 -0.130 0.000 1.316 423 H CB -0.509 29.132 29.762 -0.201 0.000 1.386 423 H HN 0.471 nan 8.280 nan 0.000 0.496 424 A N 1.646 124.534 122.820 0.114 0.000 1.883 424 A HA -0.169 4.158 4.320 0.012 0.000 0.217 424 A C 2.714 180.372 177.584 0.123 0.000 1.186 424 A CA 2.210 54.310 52.037 0.105 0.000 0.624 424 A CB -1.063 17.990 19.000 0.088 0.000 0.822 424 A HN 0.458 nan 8.150 nan 0.000 0.444 425 A N -0.319 122.573 122.820 0.119 0.000 1.892 425 A HA -0.199 4.129 4.320 0.012 0.000 0.218 425 A C 2.447 180.123 177.584 0.154 0.000 1.188 425 A CA 2.975 55.095 52.037 0.138 0.000 0.631 425 A CB -1.551 17.515 19.000 0.109 0.000 0.822 425 A HN 0.835 nan 8.150 nan 0.000 0.447 426 T N -2.979 111.654 114.554 0.132 0.000 2.904 426 T HA -0.025 4.333 4.350 0.012 0.000 0.267 426 T C 1.673 176.499 174.700 0.210 0.000 1.059 426 T CA 1.205 63.408 62.100 0.171 0.000 1.137 426 T CB -0.579 68.364 68.868 0.124 0.000 0.879 426 T HN 0.064 nan 8.240 nan 0.000 0.467 427 V N 2.842 122.856 119.914 0.166 0.000 2.358 427 V HA -0.163 3.964 4.120 0.012 0.000 0.246 427 V C 3.193 179.376 176.094 0.148 0.000 1.047 427 V CA 2.089 64.476 62.300 0.145 0.000 1.035 427 V CB -0.861 31.029 31.823 0.113 0.000 0.658 427 V HN 0.787 nan 8.190 nan 0.000 0.452 428 S N -0.344 115.454 115.700 0.162 0.000 2.423 428 S HA -0.205 4.273 4.470 0.012 0.000 0.231 428 S C 1.916 176.640 174.600 0.206 0.000 1.014 428 S CA 1.477 59.775 58.200 0.163 0.000 0.965 428 S CB -0.674 62.626 63.200 0.168 0.000 0.785 428 S HN 0.534 nan 8.310 nan 0.000 0.495 429 F N 1.702 121.711 119.950 0.099 0.000 2.456 429 F HA 0.240 4.775 4.527 0.012 0.000 0.298 429 F C 2.084 177.970 175.800 0.143 0.000 1.104 429 F CA 0.661 58.731 58.000 0.117 0.000 1.435 429 F CB -0.246 38.802 39.000 0.079 0.000 1.078 429 F HN 0.100 nan 8.300 nan 0.000 0.546 430 M N 0.124 119.786 119.600 0.103 0.000 2.099 430 M HA -0.138 4.349 4.480 0.012 0.000 0.262 430 M C 2.249 178.518 176.300 -0.051 0.000 1.067 430 M CA 1.427 56.736 55.300 0.014 0.000 1.124 430 M CB -1.257 31.400 32.600 0.094 0.000 1.353 430 M HN 0.025 nan 8.290 nan 0.000 0.410 431 K N -0.256 120.150 120.400 0.010 0.000 2.152 431 K HA -0.222 4.106 4.320 0.012 0.000 0.206 431 K C 1.946 178.531 176.600 -0.026 0.000 1.048 431 K CA 1.753 58.044 56.287 0.005 0.000 0.933 431 K CB -0.591 31.936 32.500 0.045 0.000 0.721 431 K HN 0.415 nan 8.250 nan 0.000 0.447 432 H N -0.217 118.763 119.070 -0.150 0.000 2.357 432 H HA 0.054 4.617 4.556 0.012 0.000 0.301 432 H C 1.676 176.843 175.328 -0.268 0.000 1.082 432 H CA 1.960 57.896 56.048 -0.188 0.000 1.342 432 H CB -0.094 29.528 29.762 -0.234 0.000 1.389 432 H HN 0.159 nan 8.280 nan 0.000 0.511 433 L N -0.148 120.788 121.223 -0.479 0.000 2.046 433 L HA -0.166 4.182 4.340 0.012 0.000 0.208 433 L C 2.290 178.994 176.870 -0.277 0.000 1.077 433 L CA 1.922 56.500 54.840 -0.436 0.000 0.747 433 L CB -0.485 41.371 42.059 -0.338 0.000 0.896 433 L HN 0.421 nan 8.230 nan 0.000 0.432 434 D N -0.148 120.137 120.400 -0.191 0.000 2.097 434 D HA -0.197 4.451 4.640 0.012 0.000 0.195 434 D C 1.914 178.138 176.300 -0.128 0.000 0.989 434 D CA 1.277 55.205 54.000 -0.119 0.000 0.827 434 D CB 0.126 40.884 40.800 -0.070 0.000 0.966 434 D HN 0.157 nan 8.370 nan 0.000 0.456 435 N N 0.474 119.084 118.700 -0.149 0.000 2.084 435 N HA -0.132 4.615 4.740 0.012 0.000 0.190 435 N C 1.622 177.036 175.510 -0.159 0.000 1.030 435 N CA 0.922 53.902 53.050 -0.116 0.000 0.849 435 N CB -0.330 38.118 38.487 -0.066 0.000 1.012 435 N HN 0.325 nan 8.380 nan 0.000 0.423 436 E N 0.657 120.671 120.200 -0.309 0.000 2.204 436 E HA -0.157 4.200 4.350 0.012 0.000 0.194 436 E C 1.865 178.357 176.600 -0.180 0.000 0.989 436 E CA 0.554 56.778 56.400 -0.293 0.000 0.824 436 E CB -0.101 29.317 29.700 -0.471 0.000 0.756 436 E HN 0.338 nan 8.360 nan 0.000 0.477 437 Q N 1.516 121.221 119.800 -0.158 0.000 2.050 437 Q HA -0.127 4.221 4.340 0.012 0.000 0.202 437 Q C 1.798 177.751 176.000 -0.078 0.000 0.980 437 Q CA 1.773 57.516 55.803 -0.100 0.000 0.840 437 Q CB -0.017 28.672 28.738 -0.081 0.000 0.898 437 Q HN 0.127 nan 8.270 nan 0.000 0.424 438 K N -0.811 119.545 120.400 -0.072 0.000 2.148 438 K HA 0.001 4.328 4.320 0.012 0.000 0.204 438 K C 1.909 178.479 176.600 -0.049 0.000 1.050 438 K CA 1.047 57.303 56.287 -0.051 0.000 0.942 438 K CB -0.100 32.376 32.500 -0.041 0.000 0.724 438 K HN 0.246 nan 8.250 nan 0.000 0.446 439 A N 0.930 123.716 122.820 -0.057 0.000 1.975 439 A HA 0.012 4.339 4.320 0.012 0.000 0.215 439 A C 1.678 179.228 177.584 -0.056 0.000 1.170 439 A CA 0.842 52.854 52.037 -0.042 0.000 0.656 439 A CB 0.130 19.118 19.000 -0.019 0.000 0.821 439 A HN 0.143 nan 8.150 nan 0.000 0.449 440 R N -2.521 117.931 120.500 -0.080 0.000 2.539 440 R HA 0.253 4.600 4.340 0.012 0.000 0.342 440 R C 0.763 177.010 176.300 -0.088 0.000 0.941 440 R CA 0.453 56.505 56.100 -0.080 0.000 1.146 440 R CB 0.681 30.928 30.300 -0.089 0.000 1.541 440 R HN 0.646 nan 8.270 nan 0.000 0.525 441 G N 1.038 109.785 108.800 -0.088 0.000 2.198 441 G HA2 -0.167 3.800 3.960 0.012 0.000 0.257 441 G HA3 -0.167 3.800 3.960 0.012 0.000 0.257 441 G C 0.167 175.023 174.900 -0.074 0.000 1.042 441 G CA 0.143 45.187 45.100 -0.094 0.000 0.791 441 G HN 0.707 nan 8.290 nan 0.000 0.502 442 G N -2.501 106.268 108.800 -0.051 0.000 2.340 442 G HA2 0.543 4.511 3.960 0.012 0.000 0.300 442 G HA3 0.543 4.511 3.960 0.012 0.000 0.300 442 G C -0.866 174.041 174.900 0.012 0.000 1.488 442 G CA 0.262 45.372 45.100 0.015 0.000 0.878 442 G HN 1.841 nan 8.290 nan 0.000 0.618 443 C N 2.578 121.911 119.300 0.055 0.000 2.789 443 C HA 0.700 5.168 4.460 0.012 0.000 0.367 443 C C -2.477 172.488 174.990 -0.042 0.000 1.062 443 C CA -1.324 57.681 59.018 -0.021 0.000 1.297 443 C CB 1.128 28.808 27.740 -0.101 0.000 1.794 443 C HN 0.678 nan 8.230 nan 0.000 0.474 444 P HA 0.385 nan 4.420 nan 0.000 0.267 444 P C -0.601 176.577 177.300 -0.202 0.000 1.209 444 P CA 0.629 63.334 63.100 -0.658 0.000 0.763 444 P CB 1.059 32.060 31.700 -1.165 0.000 0.816 445 A N 2.797 125.574 122.820 -0.072 0.000 2.486 445 A HA 0.405 4.733 4.320 0.012 0.000 0.300 445 A C -0.938 176.690 177.584 0.073 0.000 1.048 445 A CA -0.591 51.488 52.037 0.070 0.000 0.696 445 A CB 1.356 20.517 19.000 0.268 0.000 1.278 445 A HN 0.463 nan 8.150 nan 0.000 0.405 446 D N 1.821 122.254 120.400 0.055 0.000 2.467 446 D HA 0.114 4.762 4.640 0.012 0.000 0.220 446 D C 0.725 177.145 176.300 0.200 0.000 1.103 446 D CA -0.399 53.668 54.000 0.112 0.000 0.886 446 D CB 0.379 41.190 40.800 0.018 0.000 1.025 446 D HN 0.616 nan 8.370 nan 0.000 0.514 447 W N 4.127 125.470 121.300 0.071 0.000 2.304 447 W HA -0.335 4.333 4.660 0.013 0.000 0.315 447 W C 2.052 178.612 176.519 0.068 0.000 1.233 447 W CA 2.517 59.893 57.345 0.051 0.000 1.261 447 W CB -0.050 29.416 29.460 0.010 0.000 1.150 447 W HN 0.558 nan 8.180 nan 0.000 0.494 448 A N -1.460 121.601 122.820 0.401 0.000 2.024 448 A HA -0.207 4.120 4.320 0.012 0.000 0.220 448 A C 1.505 179.142 177.584 0.088 0.000 1.164 448 A CA 1.685 53.884 52.037 0.271 0.000 0.643 448 A CB -1.278 17.924 19.000 0.336 0.000 0.806 448 A HN 0.530 nan 8.150 nan 0.000 0.451 449 W N -0.965 120.298 121.300 -0.061 0.000 2.704 449 W HA 0.192 4.860 4.660 0.012 0.000 0.266 449 W C 1.845 178.246 176.519 -0.197 0.000 1.266 449 W CA -0.136 57.151 57.345 -0.097 0.000 1.377 449 W CB -0.055 29.374 29.460 -0.052 0.000 1.082 449 W HN 0.139 nan 8.180 nan 0.000 0.608 450 I N -0.259 120.262 120.570 -0.082 0.000 2.233 450 I HA -0.079 4.099 4.170 0.012 0.000 0.243 450 I C 0.720 176.634 176.117 -0.338 0.000 1.093 450 I CA 0.772 61.895 61.300 -0.294 0.000 1.380 450 I CB -1.507 36.259 38.000 -0.391 0.000 1.067 450 I HN -0.429 nan 8.210 nan 0.000 0.413 451 V N 4.101 123.723 119.914 -0.487 0.000 2.485 451 V HA 0.055 4.182 4.120 0.012 0.000 0.287 451 V C -1.884 174.032 176.094 -0.296 0.000 1.022 451 V CA -0.982 61.029 62.300 -0.482 0.000 1.067 451 V CB 0.093 31.388 31.823 -0.880 0.000 0.967 451 V HN 0.145 nan 8.190 nan 0.000 0.479 452 P HA 0.119 nan 4.420 nan 0.000 0.269 452 P C -1.776 175.398 177.300 -0.211 0.000 1.215 452 P CA -1.119 61.857 63.100 -0.206 0.000 0.780 452 P CB 0.021 31.607 31.700 -0.191 0.000 0.898 453 P HA -0.009 nan 4.420 nan 0.000 0.230 453 P C 0.185 177.370 177.300 -0.191 0.000 1.158 453 P CA 1.136 64.116 63.100 -0.201 0.000 0.769 453 P CB 0.024 31.598 31.700 -0.211 0.000 0.807 454 I N -6.936 113.486 120.570 -0.248 0.000 2.969 454 I HA 0.451 4.629 4.170 0.012 0.000 0.307 454 I C 0.036 176.043 176.117 -0.184 0.000 1.149 454 I CA -1.258 59.913 61.300 -0.215 0.000 1.008 454 I CB 1.924 39.770 38.000 -0.255 0.000 1.232 454 I HN -0.418 nan 8.210 nan 0.000 0.435 455 S N 2.078 117.723 115.700 -0.093 0.000 3.477 455 S HA -0.216 4.261 4.470 0.012 0.000 0.357 455 S C 1.426 175.999 174.600 -0.045 0.000 1.083 455 S CA 0.909 59.095 58.200 -0.022 0.000 1.042 455 S CB -1.731 61.534 63.200 0.108 0.000 0.911 455 S HN 1.267 nan 8.310 nan 0.000 0.490 456 G N 2.276 111.017 108.800 -0.098 0.000 2.681 456 G HA2 -0.368 3.599 3.960 0.012 0.000 0.220 456 G HA3 -0.368 3.599 3.960 0.012 0.000 0.220 456 G C 1.428 176.184 174.900 -0.239 0.000 1.210 456 G CA 1.671 46.712 45.100 -0.100 0.000 0.783 456 G HN 1.320 nan 8.290 nan 0.000 0.609 457 S N 0.229 115.536 115.700 -0.655 0.000 2.603 457 S HA 0.206 4.683 4.470 0.012 0.000 0.229 457 S C 2.064 176.635 174.600 -0.048 0.000 0.972 457 S CA 0.586 58.325 58.200 -0.769 0.000 0.935 457 S CB -0.133 62.473 63.200 -0.990 0.000 0.769 457 S HN 0.337 nan 8.310 nan 0.000 0.536 458 L N 1.769 122.995 121.223 0.005 0.000 2.418 458 L HA 0.124 4.472 4.340 0.012 0.000 0.218 458 L C 1.361 178.363 176.870 0.219 0.000 1.125 458 L CA 0.619 55.539 54.840 0.133 0.000 0.835 458 L CB -0.793 41.365 42.059 0.165 0.000 0.953 458 L HN 0.495 nan 8.230 nan 0.000 0.454 459 T N -3.940 110.733 114.554 0.200 0.000 2.929 459 T HA 0.288 4.646 4.350 0.012 0.000 0.284 459 T C -1.664 173.215 174.700 0.299 0.000 1.014 459 T CA -1.933 60.301 62.100 0.224 0.000 1.051 459 T CB 1.844 70.792 68.868 0.133 0.000 1.028 459 T HN -0.172 nan 8.240 nan 0.000 0.485 460 P HA -0.038 nan 4.420 nan 0.000 0.222 460 P C 1.829 179.353 177.300 0.373 0.000 1.153 460 P CA 0.829 64.148 63.100 0.366 0.000 0.798 460 P CB -0.322 31.523 31.700 0.243 0.000 0.796 461 V N -3.162 116.908 119.914 0.260 0.000 2.490 461 V HA -0.232 3.895 4.120 0.012 0.000 0.250 461 V C 2.386 178.592 176.094 0.188 0.000 1.061 461 V CA 1.384 63.807 62.300 0.206 0.000 1.064 461 V CB -2.363 29.505 31.823 0.074 0.000 0.670 461 V HN -0.107 nan 8.190 nan 0.000 0.461 462 F N 1.957 121.890 119.950 -0.028 0.000 2.154 462 F HA -0.223 4.311 4.527 0.012 0.000 0.301 462 F C 2.462 178.407 175.800 0.241 0.000 1.087 462 F CA 2.395 60.402 58.000 0.012 0.000 1.274 462 F CB -0.320 38.550 39.000 -0.217 0.000 1.009 462 F HN 0.299 nan 8.300 nan 0.000 0.485 463 H N -1.066 118.350 119.070 0.577 0.000 2.533 463 H HA 0.097 4.660 4.556 0.012 0.000 0.271 463 H C 0.258 175.841 175.328 0.425 0.000 1.000 463 H CA 0.255 56.589 56.048 0.478 0.000 1.149 463 H CB -0.203 29.814 29.762 0.425 0.000 1.375 463 H HN 0.254 nan 8.280 nan 0.000 0.582 464 Q N 1.991 122.081 119.800 0.484 0.000 2.347 464 Q HA 0.164 4.512 4.340 0.012 0.000 0.262 464 Q C -0.576 175.675 176.000 0.418 0.000 0.980 464 Q CA -0.443 55.598 55.803 0.396 0.000 0.867 464 Q CB 0.814 29.748 28.738 0.327 0.000 1.242 464 Q HN 0.245 nan 8.270 nan 0.000 0.453 465 E N 3.425 123.810 120.200 0.308 0.000 2.404 465 E HA 0.301 4.659 4.350 0.012 0.000 0.261 465 E C -0.461 176.280 176.600 0.235 0.000 1.074 465 E CA 0.268 56.797 56.400 0.216 0.000 0.917 465 E CB 0.810 30.619 29.700 0.181 0.000 0.965 465 E HN 0.594 nan 8.360 nan 0.000 0.433 466 M N 1.208 120.946 119.600 0.229 0.000 2.484 466 M HA 0.346 4.833 4.480 0.012 0.000 0.289 466 M C -1.223 175.188 176.300 0.184 0.000 1.206 466 M CA -0.970 54.471 55.300 0.235 0.000 0.892 466 M CB 2.342 35.138 32.600 0.326 0.000 1.712 466 M HN 0.134 nan 8.290 nan 0.000 0.462 467 V N 1.529 121.556 119.914 0.188 0.000 2.435 467 V HA 0.428 4.555 4.120 0.012 0.000 0.290 467 V C -0.531 175.670 176.094 0.179 0.000 1.030 467 V CA -0.660 61.776 62.300 0.227 0.000 0.881 467 V CB 1.595 33.615 31.823 0.327 0.000 0.983 467 V HN 0.891 nan 8.190 nan 0.000 0.445 468 N N 3.098 121.894 118.700 0.161 0.000 2.372 468 N HA 0.714 5.461 4.740 0.012 0.000 0.291 468 N C -1.687 173.897 175.510 0.123 0.000 1.024 468 N CA -0.454 52.601 53.050 0.008 0.000 0.873 468 N CB 1.756 40.261 38.487 0.029 0.000 1.206 468 N HN 0.745 nan 8.380 nan 0.000 0.486 469 Y N 0.613 120.925 120.300 0.019 0.000 2.641 469 Y HA 0.460 5.017 4.550 0.012 0.000 0.333 469 Y C -1.439 174.456 175.900 -0.009 0.000 1.174 469 Y CA -1.165 56.940 58.100 0.009 0.000 1.057 469 Y CB 0.635 39.105 38.460 0.016 0.000 1.322 469 Y HN 0.187 nan 8.280 nan 0.000 0.457 470 I N 3.650 124.306 120.570 0.143 0.000 2.315 470 I HA 0.418 4.596 4.170 0.012 0.000 0.291 470 I C -0.566 175.611 176.117 0.099 0.000 1.006 470 I CA -0.445 60.885 61.300 0.050 0.000 1.265 470 I CB 0.969 38.983 38.000 0.024 0.000 1.387 470 I HN 0.454 nan 8.210 nan 0.000 0.475 471 L N 4.846 126.092 121.223 0.038 0.000 2.319 471 L HA 0.594 4.941 4.340 0.012 0.000 0.267 471 L C -0.120 176.743 176.870 -0.011 0.000 1.011 471 L CA -0.579 54.289 54.840 0.048 0.000 0.818 471 L CB 2.141 44.229 42.059 0.048 0.000 1.316 471 L HN 0.515 nan 8.230 nan 0.000 0.432 472 S N 0.820 116.524 115.700 0.007 0.000 2.542 472 S HA 0.641 5.119 4.470 0.012 0.000 0.293 472 S C -2.619 171.994 174.600 0.021 0.000 1.089 472 S CA -1.395 56.796 58.200 -0.015 0.000 0.961 472 S CB 2.052 65.261 63.200 0.014 0.000 1.062 472 S HN 0.212 nan 8.310 nan 0.000 0.483 473 P HA 0.428 nan 4.420 nan 0.000 0.270 473 P C -1.174 175.991 177.300 -0.225 0.000 1.221 473 P CA 0.059 63.060 63.100 -0.164 0.000 0.788 473 P CB 0.436 31.991 31.700 -0.242 0.000 0.904 474 A N 0.230 122.862 122.820 -0.313 0.000 2.567 474 A HA 0.615 4.942 4.320 0.012 0.000 0.291 474 A C -1.718 175.618 177.584 -0.413 0.000 1.048 474 A CA -0.537 51.300 52.037 -0.333 0.000 0.661 474 A CB 0.398 19.297 19.000 -0.168 0.000 1.288 474 A HN 0.313 nan 8.150 nan 0.000 0.424 475 F N 0.708 120.580 119.950 -0.129 0.000 2.422 475 F HA 0.731 5.264 4.527 0.011 0.000 0.333 475 F C 0.983 176.682 175.800 -0.169 0.000 1.095 475 F CA -0.036 57.894 58.000 -0.117 0.000 1.038 475 F CB 1.892 40.811 39.000 -0.136 0.000 1.156 475 F HN 0.542 nan 8.300 nan 0.000 0.483 476 R N 1.754 122.296 120.500 0.070 0.000 2.725 476 R HA 0.398 4.745 4.340 0.012 0.000 0.277 476 R C -1.619 174.671 176.300 -0.017 0.000 0.987 476 R CA -1.184 54.872 56.100 -0.073 0.000 0.901 476 R CB 1.696 31.983 30.300 -0.022 0.000 1.207 476 R HN 0.411 nan 8.270 nan 0.000 0.463 477 Y N 1.616 121.935 120.300 0.032 0.000 2.426 477 Y HA 0.086 4.643 4.550 0.012 0.000 0.344 477 Y C 0.802 176.703 175.900 0.002 0.000 1.256 477 Y CA -0.034 58.076 58.100 0.017 0.000 1.451 477 Y CB 0.610 39.069 38.460 -0.003 0.000 1.342 477 Y HN 0.489 nan 8.280 nan 0.000 0.600 478 Q N 0.463 120.354 119.800 0.153 0.000 2.462 478 Q HA 0.631 4.979 4.340 0.012 0.000 0.285 478 Q C -3.078 172.893 176.000 -0.048 0.000 1.035 478 Q CA -2.457 53.371 55.803 0.042 0.000 0.799 478 Q CB 1.557 30.315 28.738 0.033 0.000 1.452 478 Q HN 0.290 nan 8.270 nan 0.000 0.404 479 P HA 0.043 nan 4.420 nan 0.000 0.266 479 P C -1.013 176.065 177.300 -0.370 0.000 1.195 479 P CA 0.093 63.064 63.100 -0.216 0.000 0.768 479 P CB 0.362 31.949 31.700 -0.189 0.000 0.838 480 D N 4.646 124.682 120.400 -0.608 0.000 2.417 480 D HA -0.022 4.625 4.640 0.012 0.000 0.250 480 D C -0.910 174.691 176.300 -1.164 0.000 1.166 480 D CA -0.875 52.440 54.000 -1.141 0.000 0.881 480 D CB 0.581 40.199 40.800 -1.970 0.000 1.164 480 D HN 0.303 nan 8.370 nan 0.000 0.467 481 P HA -0.170 nan 4.420 nan 0.000 0.217 481 P C 0.562 177.551 177.300 -0.518 0.000 1.148 481 P CA 1.250 63.994 63.100 -0.593 0.000 0.834 481 P CB 0.055 31.454 31.700 -0.502 0.000 0.783 482 W N 0.000 120.895 121.300 -0.675 0.000 2.388 482 W HA 0.000 4.667 4.660 0.012 0.000 0.303 482 W CA 0.000 57.092 57.345 -0.422 0.000 1.226 482 W CB 0.000 29.133 29.460 -0.545 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535