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 2vl1_1_B DATA FIRST_RESID 27 DATA SEQUENCE PLSIASGRLN QTILETGSQF GGVARWGQES HEFGMRRLAG TALDGAMRDW DATA SEQUENCE FTNECESLGC KVKVDKIGNM FAVYPGKNGG KPTATGSHLD TQPEAGKYDG DATA SEQUENCE ILGVLAGLEV LRTFKDNNYV PNYDVCVVVW FNEEGARFAR SCTGSSVWSH DATA SEQUENCE DLSLEEAYGL MSVGEDKPES VYDSLKNIGY IGDTPASYKE NEIDAHFELH DATA SEQUENCE IEQGPILEDE NKAIGIVTGV QAYNWQKVTV HGVGAHAGTT PWRLRKDALL DATA SEQUENCE MSSKMIVAAS EIAQRHNGLF TCGIIDAKPY SVNIIPGEVS FTLDFRHPSD DATA SEQUENCE DVLATMLKEA AAEFDRLIKI NDGGALSYES ETLQVSPAVN FHEVCIECVS DATA SEQUENCE RSAFAQFKKD QVRQIWSGAG HDSCQTAPHV PTSMIFIPSK DGLSHNYYEY DATA SEQUENCE SSPEEIENGF KVLLQAIINY DNYRVIRGHQ FP 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.284 177.300 -0.027 0.000 1.155 27 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 27 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 28 L N 0.872 122.060 121.223 -0.059 0.000 2.349 28 L HA 0.543 4.881 4.340 -0.004 0.000 0.275 28 L C 0.891 177.756 176.870 -0.008 0.000 1.115 28 L CA -0.438 54.379 54.840 -0.039 0.000 0.820 28 L CB 1.275 43.285 42.059 -0.081 0.000 1.135 28 L HN 0.418 nan 8.230 nan 0.000 0.445 29 S N 3.853 119.566 115.700 0.021 0.000 2.499 29 S HA 0.630 5.098 4.470 -0.004 0.000 0.279 29 S C -0.525 174.105 174.600 0.051 0.000 1.219 29 S CA -0.737 57.480 58.200 0.030 0.000 1.062 29 S CB 0.832 64.051 63.200 0.031 0.000 0.978 29 S HN 0.411 nan 8.310 nan 0.000 0.489 30 I N 2.570 123.178 120.570 0.062 0.000 2.460 30 I HA 0.497 4.665 4.170 -0.004 0.000 0.298 30 I C 0.474 176.624 176.117 0.055 0.000 0.989 30 I CA -0.955 60.406 61.300 0.102 0.000 1.173 30 I CB 1.693 39.804 38.000 0.185 0.000 1.338 30 I HN 0.847 nan 8.210 nan 0.000 0.456 31 A N 4.493 127.329 122.820 0.027 0.000 2.457 31 A HA 0.291 4.609 4.320 -0.004 0.000 0.298 31 A C 0.468 178.045 177.584 -0.011 0.000 1.288 31 A CA -0.166 51.871 52.037 0.001 0.000 0.956 31 A CB -0.159 18.831 19.000 -0.017 0.000 1.135 31 A HN 0.737 nan 8.150 nan 0.000 0.535 32 S N 2.850 118.553 115.700 0.005 0.000 2.525 32 S HA 0.406 4.874 4.470 -0.004 0.000 0.285 32 S C 1.478 176.074 174.600 -0.007 0.000 1.283 32 S CA 0.812 59.017 58.200 0.007 0.000 1.072 32 S CB -0.034 63.175 63.200 0.015 0.000 0.867 32 S HN 2.386 nan 8.310 nan 0.000 0.492 33 G N 4.733 113.524 108.800 -0.015 0.000 2.205 33 G HA2 -0.352 3.606 3.960 -0.004 0.000 0.261 33 G HA3 -0.352 3.606 3.960 -0.004 0.000 0.261 33 G C 0.951 175.829 174.900 -0.036 0.000 0.980 33 G CA 0.681 45.771 45.100 -0.017 0.000 0.632 33 G HN 0.806 nan 8.290 nan 0.000 0.533 34 R N -0.060 120.404 120.500 -0.061 0.000 2.075 34 R HA 0.102 4.440 4.340 -0.004 0.000 0.232 34 R C 2.589 178.835 176.300 -0.089 0.000 1.126 34 R CA 1.885 57.947 56.100 -0.064 0.000 0.963 34 R CB -0.325 29.934 30.300 -0.069 0.000 0.858 34 R HN 0.593 nan 8.270 nan 0.000 0.435 35 L N 1.626 122.746 121.223 -0.172 0.000 2.013 35 L HA -0.214 4.124 4.340 -0.004 0.000 0.212 35 L C 1.794 178.615 176.870 -0.082 0.000 1.073 35 L CA 2.355 57.086 54.840 -0.181 0.000 0.753 35 L CB -1.034 40.833 42.059 -0.320 0.000 0.890 35 L HN 0.273 nan 8.230 nan 0.000 0.432 36 N N -1.500 117.167 118.700 -0.055 0.000 2.120 36 N HA -0.210 4.528 4.740 -0.004 0.000 0.188 36 N C 1.853 177.362 175.510 -0.002 0.000 1.024 36 N CA 1.234 54.277 53.050 -0.011 0.000 0.852 36 N CB -0.091 38.398 38.487 0.003 0.000 1.003 36 N HN 0.395 nan 8.380 nan 0.000 0.424 37 Q N -0.454 119.343 119.800 -0.004 0.000 2.167 37 Q HA -0.035 4.303 4.340 -0.004 0.000 0.202 37 Q C 1.808 177.806 176.000 -0.004 0.000 0.970 37 Q CA 1.378 57.185 55.803 0.006 0.000 0.855 37 Q CB -0.563 28.180 28.738 0.008 0.000 0.911 37 Q HN 0.491 nan 8.270 nan 0.000 0.438 38 T N 1.332 115.883 114.554 -0.005 0.000 2.821 38 T HA -0.021 4.327 4.350 -0.004 0.000 0.267 38 T C 2.032 176.698 174.700 -0.057 0.000 1.046 38 T CA 0.687 62.789 62.100 0.004 0.000 1.139 38 T CB -0.134 68.783 68.868 0.082 0.000 0.871 38 T HN 0.191 nan 8.240 nan 0.000 0.454 39 I N 0.908 121.442 120.570 -0.060 0.000 2.208 39 I HA -0.169 3.999 4.170 -0.004 0.000 0.245 39 I C 2.264 178.312 176.117 -0.115 0.000 1.097 39 I CA 1.363 62.594 61.300 -0.115 0.000 1.363 39 I CB -0.413 37.502 38.000 -0.141 0.000 1.051 39 I HN 0.206 nan 8.210 nan 0.000 0.413 40 L N -0.057 121.138 121.223 -0.047 0.000 2.072 40 L HA -0.145 4.192 4.340 -0.004 0.000 0.205 40 L C 2.459 179.374 176.870 0.075 0.000 1.079 40 L CA 1.316 56.194 54.840 0.064 0.000 0.752 40 L CB -0.552 41.573 42.059 0.109 0.000 0.906 40 L HN 0.238 nan 8.230 nan 0.000 0.436 41 E N -0.154 120.022 120.200 -0.040 0.000 2.072 41 E HA -0.180 4.168 4.350 -0.004 0.000 0.191 41 E C 2.163 178.617 176.600 -0.243 0.000 0.985 41 E CA 1.835 58.158 56.400 -0.128 0.000 0.801 41 E CB -0.061 29.577 29.700 -0.103 0.000 0.750 41 E HN 0.555 nan 8.360 nan 0.000 0.452 42 T N -1.627 112.762 114.554 -0.275 0.000 2.821 42 T HA -0.065 4.283 4.350 -0.004 0.000 0.267 42 T C 2.090 176.704 174.700 -0.145 0.000 1.046 42 T CA 1.042 62.940 62.100 -0.337 0.000 1.139 42 T CB -0.631 67.968 68.868 -0.449 0.000 0.871 42 T HN 0.187 nan 8.240 nan 0.000 0.454 43 G N 0.815 109.585 108.800 -0.049 0.000 2.421 43 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.216 43 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.216 43 G C 1.906 176.882 174.900 0.127 0.000 1.171 43 G CA 1.076 46.236 45.100 0.099 0.000 0.775 43 G HN 0.565 nan 8.290 nan 0.000 0.543 44 S N -0.349 115.314 115.700 -0.062 0.000 2.368 44 S HA -0.175 4.293 4.470 -0.004 0.000 0.225 44 S C 2.348 176.693 174.600 -0.425 0.000 1.030 44 S CA 2.057 59.947 58.200 -0.516 0.000 0.999 44 S CB -0.259 62.583 63.200 -0.597 0.000 0.844 44 S HN 0.556 nan 8.310 nan 0.000 0.459 45 Q N -1.243 118.263 119.800 -0.492 0.000 2.163 45 Q HA 0.110 4.448 4.340 -0.004 0.000 0.198 45 Q C -0.415 175.105 176.000 -0.799 0.000 0.954 45 Q CA 0.799 56.140 55.803 -0.771 0.000 0.851 45 Q CB 0.175 28.208 28.738 -1.175 0.000 0.928 45 Q HN 0.631 nan 8.270 nan 0.000 0.459 46 F N -0.517 119.358 119.950 -0.126 0.000 2.449 46 F HA 0.442 4.967 4.527 -0.004 0.000 0.329 46 F C 0.507 176.281 175.800 -0.043 0.000 1.245 46 F CA -0.089 57.864 58.000 -0.079 0.000 1.193 46 F CB 1.608 40.554 39.000 -0.091 0.000 1.425 46 F HN 0.138 nan 8.300 nan 0.000 0.544 47 G N 0.210 109.056 108.800 0.077 0.000 2.175 47 G HA2 -0.150 3.808 3.960 -0.004 0.000 0.182 47 G HA3 -0.150 3.808 3.960 -0.004 0.000 0.182 47 G C 0.465 175.401 174.900 0.061 0.000 1.003 47 G CA -0.556 44.587 45.100 0.072 0.000 0.666 47 G HN 0.911 nan 8.290 nan 0.000 0.506 48 G N 0.039 108.855 108.800 0.026 0.000 2.313 48 G HA2 0.637 4.594 3.960 -0.004 0.000 0.250 48 G HA3 0.637 4.594 3.960 -0.004 0.000 0.250 48 G C 0.367 175.259 174.900 -0.013 0.000 1.281 48 G CA 0.861 46.004 45.100 0.072 0.000 0.917 48 G HN 1.688 nan 8.290 nan 0.000 0.501 49 V N -0.890 119.037 119.914 0.021 0.000 3.182 49 V HA 0.846 4.964 4.120 -0.004 0.000 0.308 49 V C 0.759 176.732 176.094 -0.202 0.000 1.240 49 V CA -0.410 61.835 62.300 -0.092 0.000 1.063 49 V CB 1.093 32.871 31.823 -0.074 0.000 1.076 49 V HN 2.584 nan 8.190 nan 0.000 0.446 50 A N 0.297 122.987 122.820 -0.216 0.000 2.745 50 A HA -0.240 4.078 4.320 -0.004 0.000 0.296 50 A C 0.732 178.274 177.584 -0.070 0.000 1.500 50 A CA 1.415 53.311 52.037 -0.234 0.000 0.766 50 A CB -1.794 16.806 19.000 -0.667 0.000 1.030 50 A HN 1.826 nan 8.150 nan 0.000 0.489 51 R N -0.568 119.896 120.500 -0.060 0.000 2.502 51 R HA 0.193 4.531 4.340 -0.004 0.000 0.292 51 R C 0.813 177.126 176.300 0.022 0.000 0.998 51 R CA 1.011 57.059 56.100 -0.087 0.000 1.056 51 R CB -0.032 30.177 30.300 -0.150 0.000 0.939 51 R HN 1.134 nan 8.270 nan 0.000 0.411 52 W N 3.538 124.835 121.300 -0.005 0.000 2.871 52 W HA 0.507 5.165 4.660 -0.003 0.000 0.340 52 W C -0.129 176.400 176.519 0.017 0.000 1.058 52 W CA 0.111 57.474 57.345 0.030 0.000 1.633 52 W CB 0.317 29.852 29.460 0.126 0.000 1.067 52 W HN 0.630 nan 8.180 nan 0.000 0.554 53 G N 0.957 109.570 108.800 -0.312 0.000 2.721 53 G HA2 0.311 4.269 3.960 -0.004 0.000 0.296 53 G HA3 0.311 4.269 3.960 -0.004 0.000 0.296 53 G C -0.176 174.591 174.900 -0.222 0.000 1.383 53 G CA -0.194 44.784 45.100 -0.203 0.000 0.788 53 G HN 0.196 nan 8.290 nan 0.000 0.500 54 Q N -0.868 118.841 119.800 -0.151 0.000 2.408 54 Q HA 0.234 4.572 4.340 -0.004 0.000 0.205 54 Q C -0.137 175.782 176.000 -0.135 0.000 0.919 54 Q CA 0.296 56.026 55.803 -0.122 0.000 0.932 54 Q CB 0.285 28.982 28.738 -0.068 0.000 1.058 54 Q HN 0.288 nan 8.270 nan 0.000 0.517 55 E N 1.395 121.482 120.200 -0.188 0.000 2.343 55 E HA 0.111 4.459 4.350 -0.004 0.000 0.269 55 E C 0.569 177.051 176.600 -0.198 0.000 1.047 55 E CA -0.043 56.260 56.400 -0.161 0.000 0.874 55 E CB 1.482 31.095 29.700 -0.144 0.000 1.033 55 E HN 0.138 nan 8.360 nan 0.000 0.409 56 S N 1.547 117.234 115.700 -0.022 0.000 2.392 56 S HA -0.248 4.220 4.470 -0.004 0.000 0.232 56 S C 1.368 176.056 174.600 0.146 0.000 1.041 56 S CA 2.098 60.326 58.200 0.047 0.000 1.026 56 S CB -0.456 62.807 63.200 0.105 0.000 0.845 56 S HN 0.656 nan 8.310 nan 0.000 0.465 57 H N 0.236 119.347 119.070 0.067 0.000 2.539 57 H HA 0.388 4.942 4.556 -0.004 0.000 0.269 57 H C 0.435 175.616 175.328 -0.245 0.000 0.980 57 H CA -0.039 56.013 56.048 0.006 0.000 1.152 57 H CB -0.303 29.541 29.762 0.135 0.000 1.407 57 H HN 0.281 nan 8.280 nan 0.000 0.564 58 E N 1.476 121.234 120.200 -0.738 0.000 2.392 58 E HA 0.176 4.524 4.350 -0.004 0.000 0.307 58 E C -1.076 174.648 176.600 -1.460 0.000 1.505 58 E CA -0.445 55.117 56.400 -1.397 0.000 1.716 58 E CB -0.230 28.687 29.700 -1.305 0.000 1.450 58 E HN 0.598 nan 8.360 nan 0.000 0.484 59 F N -2.659 116.627 119.950 -1.106 0.000 2.645 59 F HA 0.759 5.284 4.527 -0.003 0.000 0.310 59 F C 0.088 175.791 175.800 -0.162 0.000 1.102 59 F CA -1.267 56.378 58.000 -0.592 0.000 0.952 59 F CB 0.758 39.528 39.000 -0.383 0.000 1.326 59 F HN -0.094 nan 8.300 nan 0.000 0.456 60 G N 1.175 109.956 108.800 -0.033 0.000 2.887 60 G HA2 0.711 4.669 3.960 -0.004 0.000 0.277 60 G HA3 0.711 4.669 3.960 -0.004 0.000 0.277 60 G C -1.380 173.554 174.900 0.057 0.000 1.346 60 G CA -1.092 44.004 45.100 -0.006 0.000 1.058 60 G HN 0.556 nan 8.290 nan 0.000 0.535 61 M N -0.058 119.648 119.600 0.176 0.000 2.530 61 M HA 0.528 5.006 4.480 -0.004 0.000 0.307 61 M C -0.710 175.700 176.300 0.183 0.000 1.161 61 M CA -0.706 54.683 55.300 0.147 0.000 0.903 61 M CB 2.267 34.918 32.600 0.086 0.000 1.711 61 M HN 0.619 nan 8.290 nan 0.000 0.451 62 R N 1.902 122.476 120.500 0.124 0.000 2.713 62 R HA 0.409 4.747 4.340 -0.004 0.000 0.282 62 R C -1.216 175.125 176.300 0.068 0.000 1.472 62 R CA -0.221 55.936 56.100 0.096 0.000 1.060 62 R CB 1.158 31.518 30.300 0.100 0.000 1.237 62 R HN 0.813 nan 8.270 nan 0.000 0.484 63 R N 6.429 126.963 120.500 0.057 0.000 2.607 63 R HA 0.269 4.607 4.340 -0.004 0.000 0.278 63 R C -1.123 175.200 176.300 0.038 0.000 1.637 63 R CA -0.415 55.718 56.100 0.054 0.000 1.325 63 R CB 0.554 30.893 30.300 0.065 0.000 1.211 63 R HN 0.464 nan 8.270 nan 0.000 0.565 64 L N 2.376 123.615 121.223 0.026 0.000 2.436 64 L HA 0.413 4.751 4.340 -0.004 0.000 0.265 64 L C 0.847 177.741 176.870 0.040 0.000 1.168 64 L CA -0.498 54.346 54.840 0.006 0.000 0.815 64 L CB 1.158 43.199 42.059 -0.031 0.000 1.109 64 L HN 0.536 nan 8.230 nan 0.000 0.462 65 A N 1.741 124.583 122.820 0.038 0.000 2.511 65 A HA 0.408 4.726 4.320 -0.004 0.000 0.242 65 A C 1.221 178.982 177.584 0.295 0.000 1.069 65 A CA 0.498 52.589 52.037 0.091 0.000 0.763 65 A CB -0.291 18.653 19.000 -0.093 0.000 1.001 65 A HN 1.133 nan 8.150 nan 0.000 0.498 66 G N 1.774 110.799 108.800 0.375 0.000 2.184 66 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.264 66 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.264 66 G C 0.562 175.621 174.900 0.265 0.000 0.975 66 G CA 1.313 46.672 45.100 0.432 0.000 0.642 66 G HN 2.023 nan 8.290 nan 0.000 0.536 67 T N -2.750 111.912 114.554 0.180 0.000 2.862 67 T HA 0.757 5.105 4.350 -0.004 0.000 0.276 67 T C 1.791 176.557 174.700 0.109 0.000 0.974 67 T CA 0.438 62.611 62.100 0.123 0.000 0.966 67 T CB 1.599 70.517 68.868 0.082 0.000 1.072 67 T HN 1.338 nan 8.240 nan 0.000 0.538 68 A N 0.341 123.218 122.820 0.095 0.000 1.948 68 A HA -0.003 4.315 4.320 -0.004 0.000 0.220 68 A C 2.333 179.970 177.584 0.089 0.000 1.177 68 A CA 1.480 53.573 52.037 0.093 0.000 0.636 68 A CB -1.205 17.844 19.000 0.082 0.000 0.815 68 A HN 0.825 nan 8.150 nan 0.000 0.449 69 L N -0.836 120.439 121.223 0.087 0.000 2.093 69 L HA -0.164 4.174 4.340 -0.004 0.000 0.208 69 L C 2.394 179.288 176.870 0.039 0.000 1.085 69 L CA 1.466 56.364 54.840 0.095 0.000 0.755 69 L CB -0.438 41.686 42.059 0.108 0.000 0.904 69 L HN 0.408 nan 8.230 nan 0.000 0.435 70 D N 0.059 120.481 120.400 0.037 0.000 2.117 70 D HA -0.154 4.484 4.640 -0.004 0.000 0.197 70 D C 2.098 178.358 176.300 -0.065 0.000 0.987 70 D CA 1.496 55.495 54.000 -0.002 0.000 0.829 70 D CB -0.104 40.727 40.800 0.050 0.000 0.961 70 D HN 0.210 nan 8.370 nan 0.000 0.460 71 G N 0.251 109.052 108.800 0.001 0.000 2.421 71 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.216 71 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.216 71 G C 1.764 176.682 174.900 0.030 0.000 1.171 71 G CA 1.472 46.603 45.100 0.052 0.000 0.775 71 G HN 0.444 nan 8.290 nan 0.000 0.543 72 A N 0.286 123.093 122.820 -0.022 0.000 1.908 72 A HA -0.055 4.263 4.320 -0.004 0.000 0.218 72 A C 2.332 179.570 177.584 -0.576 0.000 1.181 72 A CA 2.434 54.389 52.037 -0.137 0.000 0.627 72 A CB -0.383 18.630 19.000 0.021 0.000 0.818 72 A HN 0.433 nan 8.150 nan 0.000 0.445 73 M N -0.140 119.064 119.600 -0.661 0.000 2.132 73 M HA -0.049 4.428 4.480 -0.004 0.000 0.263 73 M C 1.960 178.150 176.300 -0.184 0.000 1.065 73 M CA 1.558 56.432 55.300 -0.710 0.000 1.122 73 M CB -0.523 31.857 32.600 -0.367 0.000 1.365 73 M HN 0.373 nan 8.290 nan 0.000 0.411 74 R N 0.098 120.513 120.500 -0.142 0.000 2.096 74 R HA -0.144 4.194 4.340 -0.004 0.000 0.235 74 R C 1.721 178.127 176.300 0.178 0.000 1.127 74 R CA 1.602 57.670 56.100 -0.055 0.000 0.968 74 R CB -0.588 29.423 30.300 -0.481 0.000 0.861 74 R HN 0.446 nan 8.270 nan 0.000 0.440 75 D N -0.534 119.964 120.400 0.163 0.000 2.117 75 D HA -0.188 4.450 4.640 -0.004 0.000 0.198 75 D C 1.436 177.836 176.300 0.166 0.000 0.982 75 D CA 0.829 54.947 54.000 0.197 0.000 0.828 75 D CB -0.317 40.577 40.800 0.158 0.000 0.967 75 D HN 0.286 nan 8.370 nan 0.000 0.464 76 W N 0.750 122.020 121.300 -0.050 0.000 2.335 76 W HA -0.242 4.416 4.660 -0.003 0.000 0.311 76 W C 2.112 178.678 176.519 0.079 0.000 1.213 76 W CA 1.215 58.570 57.345 0.017 0.000 1.274 76 W CB -0.620 28.832 29.460 -0.014 0.000 1.148 76 W HN -0.066 nan 8.180 nan 0.000 0.498 77 F N 1.289 121.338 119.950 0.165 0.000 2.134 77 F HA -0.199 4.326 4.527 -0.003 0.000 0.299 77 F C 2.392 178.127 175.800 -0.109 0.000 1.097 77 F CA 2.605 60.607 58.000 0.003 0.000 1.264 77 F CB -0.965 38.114 39.000 0.130 0.000 1.001 77 F HN -0.258 nan 8.300 nan 0.000 0.479 78 T N 0.842 115.392 114.554 -0.007 0.000 2.665 78 T HA -0.225 4.123 4.350 -0.004 0.000 0.268 78 T C 1.700 176.280 174.700 -0.200 0.000 1.035 78 T CA 1.759 63.809 62.100 -0.084 0.000 1.151 78 T CB -0.423 68.506 68.868 0.101 0.000 0.862 78 T HN 0.243 nan 8.240 nan 0.000 0.438 79 N N 0.789 119.373 118.700 -0.192 0.000 2.188 79 N HA -0.063 4.675 4.740 -0.004 0.000 0.184 79 N C 1.967 177.278 175.510 -0.332 0.000 1.018 79 N CA 0.799 53.719 53.050 -0.217 0.000 0.858 79 N CB -0.273 38.112 38.487 -0.171 0.000 0.989 79 N HN 0.389 nan 8.380 nan 0.000 0.426 80 E N 0.304 120.176 120.200 -0.548 0.000 2.077 80 E HA -0.085 4.262 4.350 -0.004 0.000 0.193 80 E C 2.137 178.489 176.600 -0.414 0.000 0.989 80 E CA 0.539 56.592 56.400 -0.579 0.000 0.800 80 E CB -0.488 28.678 29.700 -0.891 0.000 0.746 80 E HN 0.339 nan 8.360 nan 0.000 0.452 81 C N 0.834 119.843 119.300 -0.485 0.000 2.466 81 C HA -0.044 4.414 4.460 -0.004 0.000 0.278 81 C C 2.541 177.427 174.990 -0.173 0.000 1.288 81 C CA 0.348 59.146 59.018 -0.366 0.000 1.722 81 C CB -0.679 26.745 27.740 -0.525 0.000 2.017 81 C HN 0.490 nan 8.230 nan 0.000 0.488 82 E N 1.174 121.276 120.200 -0.164 0.000 2.153 82 E HA -0.176 4.172 4.350 -0.004 0.000 0.194 82 E C 2.191 178.751 176.600 -0.067 0.000 0.988 82 E CA 1.597 57.944 56.400 -0.087 0.000 0.811 82 E CB -0.149 29.504 29.700 -0.078 0.000 0.746 82 E HN 0.789 nan 8.360 nan 0.000 0.466 83 S N 0.451 116.093 115.700 -0.097 0.000 2.447 83 S HA -0.058 4.410 4.470 -0.004 0.000 0.233 83 S C 1.815 176.400 174.600 -0.024 0.000 1.006 83 S CA 0.570 58.730 58.200 -0.068 0.000 0.957 83 S CB -0.172 62.970 63.200 -0.096 0.000 0.773 83 S HN 0.187 nan 8.310 nan 0.000 0.507 84 L N 0.637 121.858 121.223 -0.004 0.000 2.567 84 L HA 0.372 4.710 4.340 -0.004 0.000 0.225 84 L C 1.753 178.716 176.870 0.155 0.000 1.119 84 L CA 0.366 55.266 54.840 0.100 0.000 0.871 84 L CB -0.336 41.795 42.059 0.120 0.000 1.036 84 L HN 0.585 nan 8.230 nan 0.000 0.459 85 G N -0.747 108.088 108.800 0.059 0.000 2.134 85 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.209 85 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.209 85 G C 0.175 175.076 174.900 0.003 0.000 0.993 85 G CA -0.271 44.832 45.100 0.006 0.000 0.669 85 G HN 0.262 nan 8.290 nan 0.000 0.519 86 C N 0.405 119.742 119.300 0.061 0.000 2.605 86 C HA 0.591 5.048 4.460 -0.004 0.000 0.404 86 C C 0.970 175.978 174.990 0.030 0.000 1.284 86 C CA -0.242 58.819 59.018 0.072 0.000 2.199 86 C CB 1.007 28.795 27.740 0.079 0.000 2.647 86 C HN 0.600 nan 8.230 nan 0.000 0.604 87 K N 1.585 122.012 120.400 0.045 0.000 2.227 87 K HA 0.496 4.814 4.320 -0.004 0.000 0.280 87 K C -1.116 175.529 176.600 0.075 0.000 1.041 87 K CA -0.183 56.131 56.287 0.046 0.000 0.905 87 K CB 0.612 33.136 32.500 0.042 0.000 1.068 87 K HN 0.521 nan 8.250 nan 0.000 0.470 88 V N 5.952 125.907 119.914 0.068 0.000 2.311 88 V HA 0.239 4.357 4.120 -0.004 0.000 0.275 88 V C -0.269 175.905 176.094 0.133 0.000 1.022 88 V CA -0.721 61.642 62.300 0.105 0.000 0.830 88 V CB 0.840 32.708 31.823 0.075 0.000 1.012 88 V HN 0.731 nan 8.190 nan 0.000 0.452 89 K N 3.479 123.988 120.400 0.182 0.000 2.172 89 K HA 0.676 4.994 4.320 -0.004 0.000 0.276 89 K C -0.883 175.869 176.600 0.254 0.000 1.013 89 K CA -0.511 55.885 56.287 0.180 0.000 0.913 89 K CB 2.106 34.693 32.500 0.144 0.000 1.055 89 K HN 0.428 nan 8.250 nan 0.000 0.461 90 V N 3.216 123.255 119.914 0.208 0.000 2.495 90 V HA 0.106 4.224 4.120 -0.004 0.000 0.298 90 V C -0.194 176.025 176.094 0.208 0.000 1.031 90 V CA -0.958 61.489 62.300 0.247 0.000 0.871 90 V CB 1.601 33.568 31.823 0.239 0.000 0.988 90 V HN 0.879 nan 8.190 nan 0.000 0.432 91 D N 3.596 124.148 120.400 0.254 0.000 2.529 91 D HA 0.292 4.930 4.640 -0.004 0.000 0.273 91 D C 0.725 177.132 176.300 0.179 0.000 1.197 91 D CA -0.728 53.397 54.000 0.209 0.000 1.070 91 D CB 0.903 41.858 40.800 0.257 0.000 1.134 91 D HN 0.312 nan 8.370 nan 0.000 0.590 92 K N -1.027 119.470 120.400 0.161 0.000 2.362 92 K HA 0.011 4.328 4.320 -0.004 0.000 0.200 92 K C 0.824 177.534 176.600 0.183 0.000 1.046 92 K CA 0.338 56.729 56.287 0.174 0.000 0.952 92 K CB -0.010 32.587 32.500 0.162 0.000 0.753 92 K HN 0.271 nan 8.250 nan 0.000 0.466 93 I N 0.128 120.767 120.570 0.116 0.000 3.976 93 I HA 0.132 4.299 4.170 -0.004 0.000 0.337 93 I C 0.797 176.846 176.117 -0.114 0.000 1.359 93 I CA -0.093 61.215 61.300 0.013 0.000 1.098 93 I CB -0.228 37.812 38.000 0.068 0.000 1.027 93 I HN 0.368 nan 8.210 nan 0.000 0.394 94 G N 1.328 110.147 108.800 0.031 0.000 2.141 94 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.242 94 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.242 94 G C 0.303 175.314 174.900 0.185 0.000 0.982 94 G CA 0.005 45.145 45.100 0.065 0.000 0.662 94 G HN 0.388 nan 8.290 nan 0.000 0.527 95 N N 0.541 119.387 118.700 0.243 0.000 2.492 95 N HA 0.478 5.216 4.740 -0.004 0.000 0.262 95 N C 0.598 176.178 175.510 0.116 0.000 1.202 95 N CA 0.615 53.754 53.050 0.149 0.000 0.926 95 N CB 0.459 39.086 38.487 0.233 0.000 1.078 95 N HN 0.433 nan 8.380 nan 0.000 0.454 96 M N 1.914 121.440 119.600 -0.123 0.000 2.364 96 M HA 0.427 4.905 4.480 -0.004 0.000 0.334 96 M C -1.005 175.156 176.300 -0.231 0.000 1.107 96 M CA -0.520 54.792 55.300 0.021 0.000 0.988 96 M CB 1.250 33.908 32.600 0.096 0.000 1.673 96 M HN 0.241 nan 8.290 nan 0.000 0.441 97 F N 1.712 121.672 119.950 0.017 0.000 2.434 97 F HA 0.558 5.082 4.527 -0.004 0.000 0.355 97 F C 0.075 175.926 175.800 0.086 0.000 1.115 97 F CA -0.923 57.084 58.000 0.010 0.000 1.010 97 F CB 1.393 40.392 39.000 -0.001 0.000 1.234 97 F HN 0.619 nan 8.300 nan 0.000 0.439 98 A N 3.763 126.718 122.820 0.225 0.000 2.391 98 A HA 0.632 4.950 4.320 -0.004 0.000 0.316 98 A C -0.592 177.107 177.584 0.192 0.000 1.381 98 A CA -0.467 51.671 52.037 0.167 0.000 0.998 98 A CB -0.047 18.999 19.000 0.076 0.000 1.147 98 A HN 0.481 nan 8.150 nan 0.000 0.545 99 V N 3.914 123.943 119.914 0.191 0.000 2.364 99 V HA 0.160 4.278 4.120 -0.004 0.000 0.272 99 V C -0.601 175.621 176.094 0.214 0.000 1.036 99 V CA -0.313 62.113 62.300 0.210 0.000 0.880 99 V CB 0.551 32.479 31.823 0.175 0.000 0.991 99 V HN 0.746 nan 8.190 nan 0.000 0.460 100 Y N 8.744 129.115 120.300 0.119 0.000 2.341 100 Y HA 0.488 5.036 4.550 -0.003 0.000 0.340 100 Y C -2.037 173.925 175.900 0.103 0.000 0.997 100 Y CA -2.843 55.324 58.100 0.112 0.000 1.149 100 Y CB 1.742 40.300 38.460 0.163 0.000 1.171 100 Y HN 0.464 nan 8.280 nan 0.000 0.494 101 P HA 0.125 nan 4.420 nan 0.000 0.267 101 P C -0.105 177.091 177.300 -0.174 0.000 1.209 101 P CA 0.302 63.283 63.100 -0.198 0.000 0.763 101 P CB 1.014 32.560 31.700 -0.256 0.000 0.816 102 G N 2.885 111.645 108.800 -0.066 0.000 2.613 102 G HA2 0.267 4.225 3.960 -0.004 0.000 0.303 102 G HA3 0.267 4.225 3.960 -0.004 0.000 0.303 102 G C 0.741 175.545 174.900 -0.160 0.000 1.312 102 G CA -0.545 44.499 45.100 -0.093 0.000 1.036 102 G HN 0.199 nan 8.290 nan 0.000 0.513 103 K N -0.379 119.885 120.400 -0.226 0.000 2.057 103 K HA 0.006 4.324 4.320 -0.004 0.000 0.206 103 K C 1.709 178.160 176.600 -0.248 0.000 1.050 103 K CA 1.292 57.437 56.287 -0.237 0.000 0.935 103 K CB 0.142 32.483 32.500 -0.264 0.000 0.715 103 K HN 0.353 nan 8.250 nan 0.000 0.439 104 N N -0.897 117.580 118.700 -0.371 0.000 2.184 104 N HA 0.108 4.846 4.740 -0.004 0.000 0.206 104 N C 0.731 176.159 175.510 -0.136 0.000 1.151 104 N CA 0.765 53.604 53.050 -0.351 0.000 0.878 104 N CB 1.437 39.492 38.487 -0.720 0.000 1.014 104 N HN 0.256 nan 8.380 nan 0.000 0.512 105 G N 1.342 110.103 108.800 -0.065 0.000 2.574 105 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.301 105 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.301 105 G C 0.430 175.456 174.900 0.210 0.000 1.166 105 G CA 0.432 45.569 45.100 0.062 0.000 0.971 105 G HN 0.820 nan 8.290 nan 0.000 0.542 106 G N -0.621 108.297 108.800 0.197 0.000 2.806 106 G HA2 0.020 3.978 3.960 -0.004 0.000 0.236 106 G HA3 0.020 3.978 3.960 -0.004 0.000 0.236 106 G C 0.024 175.032 174.900 0.181 0.000 1.387 106 G CA 0.773 46.001 45.100 0.213 0.000 0.884 106 G HN 1.427 nan 8.290 nan 0.000 0.560 107 K N 1.787 122.279 120.400 0.153 0.000 2.451 107 K HA 0.259 4.577 4.320 -0.004 0.000 0.280 107 K C -1.895 174.832 176.600 0.212 0.000 1.020 107 K CA -0.495 55.893 56.287 0.168 0.000 1.008 107 K CB 0.595 33.192 32.500 0.161 0.000 0.917 107 K HN 0.392 nan 8.250 nan 0.000 0.478 108 P HA 0.010 nan 4.420 nan 0.000 0.275 108 P C -0.693 176.785 177.300 0.298 0.000 1.228 108 P CA -0.349 62.914 63.100 0.270 0.000 0.786 108 P CB 0.578 32.439 31.700 0.268 0.000 0.927 109 T N 1.752 116.504 114.554 0.331 0.000 2.799 109 T HA 0.373 4.721 4.350 -0.004 0.000 0.296 109 T C 0.496 175.377 174.700 0.301 0.000 0.947 109 T CA 0.129 62.437 62.100 0.346 0.000 1.141 109 T CB -0.029 69.099 68.868 0.432 0.000 0.891 109 T HN 0.463 nan 8.240 nan 0.000 0.533 110 A N 3.370 126.358 122.820 0.280 0.000 2.306 110 A HA 0.703 5.021 4.320 -0.004 0.000 0.314 110 A C 0.411 178.087 177.584 0.154 0.000 1.164 110 A CA -0.650 51.543 52.037 0.261 0.000 0.822 110 A CB 1.072 20.295 19.000 0.370 0.000 1.130 110 A HN 0.694 nan 8.150 nan 0.000 0.496 111 T N 0.609 115.213 114.554 0.084 0.000 2.886 111 T HA 0.727 5.075 4.350 -0.004 0.000 0.292 111 T C -0.179 174.504 174.700 -0.028 0.000 1.012 111 T CA 0.309 62.382 62.100 -0.045 0.000 0.982 111 T CB 1.146 70.025 68.868 0.018 0.000 1.018 111 T HN 1.833 nan 8.240 nan 0.000 0.451 112 G N 1.690 110.454 108.800 -0.059 0.000 2.523 112 G HA2 0.634 4.592 3.960 -0.004 0.000 0.291 112 G HA3 0.634 4.592 3.960 -0.004 0.000 0.291 112 G C -1.115 173.938 174.900 0.255 0.000 1.450 112 G CA 0.019 45.191 45.100 0.120 0.000 0.790 112 G HN 0.913 nan 8.290 nan 0.000 0.496 113 S N -1.840 114.004 115.700 0.239 0.000 3.319 113 S HA 0.664 5.132 4.470 -0.004 0.000 0.310 113 S C -1.645 173.121 174.600 0.277 0.000 1.223 113 S CA 0.042 58.428 58.200 0.310 0.000 1.189 113 S CB 0.356 63.636 63.200 0.132 0.000 1.514 113 S HN 1.557 nan 8.310 nan 0.000 0.554 114 H N -0.239 118.925 119.070 0.157 0.000 2.821 114 H HA 0.718 5.272 4.556 -0.004 0.000 0.373 114 H C -0.184 175.147 175.328 0.005 0.000 1.165 114 H CA -0.878 55.222 56.048 0.087 0.000 1.154 114 H CB 0.729 30.572 29.762 0.135 0.000 1.765 114 H HN 0.362 nan 8.280 nan 0.000 0.549 115 L N 0.345 121.592 121.223 0.039 0.000 2.590 115 L HA 0.104 4.441 4.340 -0.004 0.000 0.227 115 L C 0.237 177.148 176.870 0.070 0.000 1.099 115 L CA -0.106 54.714 54.840 -0.033 0.000 0.872 115 L CB 0.041 42.027 42.059 -0.122 0.000 1.088 115 L HN 0.757 nan 8.230 nan 0.000 0.479 116 D N 0.348 120.853 120.400 0.175 0.000 2.339 116 D HA 0.185 4.822 4.640 -0.004 0.000 0.245 116 D C 0.139 176.551 176.300 0.187 0.000 1.115 116 D CA 0.024 54.100 54.000 0.126 0.000 0.917 116 D CB 1.709 42.530 40.800 0.035 0.000 1.192 116 D HN -0.037 nan 8.370 nan 0.000 0.428 117 T N -2.067 112.536 114.554 0.081 0.000 2.831 117 T HA 0.294 4.642 4.350 -0.004 0.000 0.287 117 T C 0.109 174.786 174.700 -0.038 0.000 1.070 117 T CA -0.940 61.195 62.100 0.058 0.000 1.010 117 T CB 1.815 70.717 68.868 0.057 0.000 1.264 117 T HN 0.316 nan 8.240 nan 0.000 0.532 118 Q N 0.888 120.620 119.800 -0.113 0.000 2.396 118 Q HA 0.275 4.613 4.340 -0.004 0.000 0.221 118 Q C -1.477 174.457 176.000 -0.110 0.000 1.025 118 Q CA -2.046 53.639 55.803 -0.197 0.000 0.946 118 Q CB 0.641 29.142 28.738 -0.396 0.000 1.224 118 Q HN 0.508 nan 8.270 nan 0.000 0.539 119 P HA -0.114 nan 4.420 nan 0.000 0.217 119 P C -0.486 176.786 177.300 -0.046 0.000 1.150 119 P CA 1.386 64.442 63.100 -0.073 0.000 0.832 119 P CB 0.457 32.102 31.700 -0.093 0.000 0.787 120 E N -0.171 119.948 120.200 -0.135 0.000 2.186 120 E HA 0.602 4.950 4.350 -0.004 0.000 0.255 120 E C -0.805 175.661 176.600 -0.224 0.000 0.881 120 E CA -0.604 55.635 56.400 -0.267 0.000 0.752 120 E CB 1.867 31.214 29.700 -0.590 0.000 1.176 120 E HN 0.039 nan 8.360 nan 0.000 0.421 121 A N 2.175 125.007 122.820 0.020 0.000 2.527 121 A HA 0.849 5.167 4.320 -0.004 0.000 0.293 121 A C 0.048 177.741 177.584 0.182 0.000 1.117 121 A CA -0.498 51.575 52.037 0.060 0.000 0.723 121 A CB 1.559 20.582 19.000 0.038 0.000 1.313 121 A HN 0.546 nan 8.150 nan 0.000 0.411 122 G N -0.652 108.246 108.800 0.162 0.000 2.580 122 G HA2 0.452 4.410 3.960 -0.004 0.000 0.278 122 G HA3 0.452 4.410 3.960 -0.004 0.000 0.278 122 G C 0.214 175.148 174.900 0.057 0.000 1.212 122 G CA -0.433 44.779 45.100 0.186 0.000 0.939 122 G HN 0.723 nan 8.290 nan 0.000 0.513 123 K N -0.736 119.597 120.400 -0.111 0.000 2.426 123 K HA 0.110 4.427 4.320 -0.004 0.000 0.193 123 K C 0.934 177.196 176.600 -0.562 0.000 1.028 123 K CA 0.661 56.666 56.287 -0.470 0.000 1.047 123 K CB 0.148 32.118 32.500 -0.883 0.000 0.821 123 K HN 0.615 nan 8.250 nan 0.000 0.513 124 Y N -0.207 120.055 120.300 -0.064 0.000 2.581 124 Y HA 0.090 4.638 4.550 -0.003 0.000 0.271 124 Y C 0.593 176.385 175.900 -0.180 0.000 1.100 124 Y CA -0.902 57.124 58.100 -0.122 0.000 1.281 124 Y CB 0.109 38.488 38.460 -0.134 0.000 1.237 124 Y HN -0.080 nan 8.280 nan 0.000 0.514 125 D N 0.887 121.315 120.400 0.047 0.000 2.451 125 D HA 0.164 4.802 4.640 -0.004 0.000 0.254 125 D C 1.374 177.592 176.300 -0.136 0.000 1.204 125 D CA 1.860 55.864 54.000 0.007 0.000 0.896 125 D CB 0.661 41.625 40.800 0.275 0.000 1.136 125 D HN 0.566 nan 8.370 nan 0.000 0.499 126 G N 4.135 112.691 108.800 -0.407 0.000 2.779 126 G HA2 -0.414 3.544 3.960 -0.004 0.000 0.230 126 G HA3 -0.414 3.544 3.960 -0.004 0.000 0.230 126 G C 1.486 176.102 174.900 -0.473 0.000 1.243 126 G CA 0.488 45.075 45.100 -0.856 0.000 0.769 126 G HN 0.565 nan 8.290 nan 0.000 0.516 127 I N 0.935 121.313 120.570 -0.320 0.000 2.264 127 I HA -0.103 4.065 4.170 -0.004 0.000 0.248 127 I C 2.635 178.666 176.117 -0.143 0.000 1.111 127 I CA 1.672 62.853 61.300 -0.199 0.000 1.382 127 I CB -0.299 37.601 38.000 -0.165 0.000 1.060 127 I HN 0.392 nan 8.210 nan 0.000 0.418 128 L N 0.935 122.076 121.223 -0.137 0.000 2.012 128 L HA -0.141 4.197 4.340 -0.004 0.000 0.210 128 L C 2.350 179.192 176.870 -0.047 0.000 1.073 128 L CA 2.400 57.197 54.840 -0.071 0.000 0.748 128 L CB -1.293 40.731 42.059 -0.059 0.000 0.891 128 L HN 0.220 nan 8.230 nan 0.000 0.431 129 G N -1.112 107.649 108.800 -0.066 0.000 2.402 129 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.216 129 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.216 129 G C 1.675 176.574 174.900 -0.002 0.000 1.162 129 G CA 1.115 46.213 45.100 -0.002 0.000 0.777 129 G HN 0.447 nan 8.290 nan 0.000 0.539 130 V N 0.468 120.352 119.914 -0.051 0.000 2.379 130 V HA 0.031 4.149 4.120 -0.004 0.000 0.245 130 V C 2.635 178.748 176.094 0.033 0.000 1.044 130 V CA 1.626 63.885 62.300 -0.067 0.000 1.036 130 V CB -0.273 31.407 31.823 -0.238 0.000 0.664 130 V HN 0.344 nan 8.190 nan 0.000 0.453 131 L N 0.392 121.634 121.223 0.032 0.000 2.217 131 L HA 0.084 4.421 4.340 -0.004 0.000 0.211 131 L C 2.883 179.774 176.870 0.036 0.000 1.107 131 L CA 1.166 56.059 54.840 0.089 0.000 0.783 131 L CB -0.836 41.261 42.059 0.064 0.000 0.919 131 L HN 0.451 nan 8.230 nan 0.000 0.442 132 A N 0.587 123.424 122.820 0.028 0.000 1.898 132 A HA -0.090 4.228 4.320 -0.004 0.000 0.216 132 A C 2.424 180.083 177.584 0.125 0.000 1.181 132 A CA 1.588 53.670 52.037 0.076 0.000 0.620 132 A CB -1.162 17.930 19.000 0.153 0.000 0.819 132 A HN 0.405 nan 8.150 nan 0.000 0.442 133 G N -0.166 108.688 108.800 0.090 0.000 2.446 133 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.217 133 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.217 133 G C 1.587 176.523 174.900 0.060 0.000 1.168 133 G CA 1.024 46.170 45.100 0.076 0.000 0.771 133 G HN 0.437 nan 8.290 nan 0.000 0.551 134 L N 0.009 121.297 121.223 0.109 0.000 2.042 134 L HA -0.096 4.242 4.340 -0.004 0.000 0.210 134 L C 2.831 179.671 176.870 -0.051 0.000 1.076 134 L CA 2.097 56.972 54.840 0.058 0.000 0.749 134 L CB -0.189 41.966 42.059 0.160 0.000 0.893 134 L HN 0.293 nan 8.230 nan 0.000 0.432 135 E N -0.672 119.486 120.200 -0.071 0.000 2.204 135 E HA -0.151 4.196 4.350 -0.004 0.000 0.194 135 E C 1.974 178.543 176.600 -0.053 0.000 0.989 135 E CA 0.997 57.276 56.400 -0.200 0.000 0.824 135 E CB -0.032 29.314 29.700 -0.590 0.000 0.756 135 E HN 0.349 nan 8.360 nan 0.000 0.477 136 V N 0.672 120.621 119.914 0.059 0.000 2.295 136 V HA -0.272 3.846 4.120 -0.004 0.000 0.246 136 V C 2.375 178.090 176.094 -0.632 0.000 1.049 136 V CA 1.731 63.886 62.300 -0.243 0.000 1.024 136 V CB -0.534 31.115 31.823 -0.289 0.000 0.648 136 V HN 0.322 nan 8.190 nan 0.000 0.447 137 L N -0.663 120.297 121.223 -0.438 0.000 2.093 137 L HA -0.148 4.190 4.340 -0.004 0.000 0.208 137 L C 2.801 179.450 176.870 -0.369 0.000 1.085 137 L CA 1.562 56.067 54.840 -0.559 0.000 0.755 137 L CB -0.646 41.128 42.059 -0.474 0.000 0.904 137 L HN 0.251 nan 8.230 nan 0.000 0.435 138 R N -0.454 119.920 120.500 -0.210 0.000 2.081 138 R HA -0.122 4.216 4.340 -0.004 0.000 0.235 138 R C 2.300 178.573 176.300 -0.045 0.000 1.131 138 R CA 1.882 57.923 56.100 -0.098 0.000 0.960 138 R CB -0.646 29.602 30.300 -0.087 0.000 0.856 138 R HN 0.318 nan 8.270 nan 0.000 0.436 139 T N 0.829 115.338 114.554 -0.076 0.000 2.788 139 T HA -0.107 4.241 4.350 -0.004 0.000 0.268 139 T C 1.569 176.340 174.700 0.119 0.000 1.044 139 T CA 1.254 63.355 62.100 0.002 0.000 1.139 139 T CB -0.279 68.600 68.868 0.019 0.000 0.867 139 T HN 0.194 nan 8.240 nan 0.000 0.454 140 F N 1.216 121.185 119.950 0.032 0.000 2.102 140 F HA -0.107 4.418 4.527 -0.004 0.000 0.298 140 F C 2.632 178.536 175.800 0.173 0.000 1.105 140 F CA 0.953 59.030 58.000 0.128 0.000 1.239 140 F CB -0.129 38.928 39.000 0.095 0.000 0.991 140 F HN 0.079 nan 8.300 nan 0.000 0.474 141 K N 0.750 121.340 120.400 0.317 0.000 2.025 141 K HA -0.185 4.133 4.320 -0.004 0.000 0.207 141 K C 1.504 178.210 176.600 0.175 0.000 1.049 141 K CA 1.961 58.405 56.287 0.262 0.000 0.933 141 K CB -0.215 32.413 32.500 0.214 0.000 0.714 141 K HN 0.000 nan 8.250 nan 0.000 0.438 142 D N 0.445 120.924 120.400 0.131 0.000 2.190 142 D HA -0.161 4.477 4.640 -0.004 0.000 0.200 142 D C 1.176 177.544 176.300 0.113 0.000 0.992 142 D CA 0.990 55.048 54.000 0.098 0.000 0.854 142 D CB -0.164 40.678 40.800 0.070 0.000 0.936 142 D HN 0.317 nan 8.370 nan 0.000 0.462 143 N N 0.498 119.294 118.700 0.159 0.000 2.280 143 N HA -0.023 4.715 4.740 -0.004 0.000 0.192 143 N C -0.382 175.238 175.510 0.184 0.000 1.109 143 N CA 0.014 53.162 53.050 0.164 0.000 0.855 143 N CB 0.362 38.958 38.487 0.182 0.000 0.974 143 N HN 0.106 nan 8.380 nan 0.000 0.482 144 N N 0.338 119.149 118.700 0.185 0.000 2.735 144 N HA -0.268 4.470 4.740 -0.004 0.000 0.248 144 N C -0.782 174.830 175.510 0.170 0.000 1.083 144 N CA 0.633 53.775 53.050 0.152 0.000 0.703 144 N CB -2.079 36.464 38.487 0.094 0.000 1.005 144 N HN 0.435 nan 8.380 nan 0.000 0.550 145 Y N 0.689 121.047 120.300 0.096 0.000 2.341 145 Y HA 0.408 4.956 4.550 -0.004 0.000 0.340 145 Y C 0.004 175.857 175.900 -0.078 0.000 0.997 145 Y CA -0.700 57.403 58.100 0.005 0.000 1.149 145 Y CB 1.030 39.510 38.460 0.033 0.000 1.171 145 Y HN -0.017 nan 8.280 nan 0.000 0.494 146 V N 9.213 128.825 119.914 -0.503 0.000 2.350 146 V HA 0.355 4.473 4.120 -0.004 0.000 0.276 146 V C -2.153 173.546 176.094 -0.659 0.000 1.028 146 V CA -2.137 59.916 62.300 -0.412 0.000 0.860 146 V CB 0.892 32.552 31.823 -0.272 0.000 0.990 146 V HN 0.715 nan 8.190 nan 0.000 0.453 147 P HA 0.208 nan 4.420 nan 0.000 0.272 147 P C 0.675 177.837 177.300 -0.230 0.000 1.223 147 P CA -0.246 62.646 63.100 -0.347 0.000 0.784 147 P CB 0.650 32.267 31.700 -0.139 0.000 0.923 148 N N 0.041 118.653 118.700 -0.146 0.000 2.244 148 N HA -0.102 4.636 4.740 -0.004 0.000 0.183 148 N C 0.035 175.291 175.510 -0.424 0.000 1.016 148 N CA 1.480 54.392 53.050 -0.230 0.000 0.866 148 N CB -0.122 38.311 38.487 -0.089 0.000 0.980 148 N HN 0.497 nan 8.380 nan 0.000 0.430 149 Y N 0.536 120.830 120.300 -0.010 0.000 2.602 149 Y HA 0.246 4.794 4.550 -0.003 0.000 0.342 149 Y C -0.186 175.764 175.900 0.083 0.000 1.029 149 Y CA -1.349 56.771 58.100 0.033 0.000 1.080 149 Y CB 0.780 39.274 38.460 0.057 0.000 1.284 149 Y HN -0.210 nan 8.280 nan 0.000 0.485 150 D N 0.924 121.474 120.400 0.250 0.000 2.506 150 D HA 0.201 4.839 4.640 -0.004 0.000 0.234 150 D C -0.771 175.708 176.300 0.298 0.000 1.143 150 D CA 0.577 54.715 54.000 0.229 0.000 0.871 150 D CB 0.714 41.632 40.800 0.197 0.000 1.190 150 D HN 0.122 nan 8.370 nan 0.000 0.459 151 V N 2.054 122.172 119.914 0.340 0.000 2.555 151 V HA 0.453 4.571 4.120 -0.004 0.000 0.302 151 V C 0.120 176.409 176.094 0.325 0.000 1.038 151 V CA -0.743 61.772 62.300 0.358 0.000 0.887 151 V CB 1.675 33.763 31.823 0.443 0.000 0.991 151 V HN 0.913 nan 8.190 nan 0.000 0.434 152 C N 3.881 123.347 119.300 0.277 0.000 2.712 152 C HA 0.894 5.352 4.460 -0.004 0.000 0.308 152 C C -0.589 174.509 174.990 0.180 0.000 1.201 152 C CA -0.721 58.444 59.018 0.245 0.000 1.554 152 C CB 1.002 28.910 27.740 0.280 0.000 2.117 152 C HN 0.580 nan 8.230 nan 0.000 0.480 153 V N 3.608 123.615 119.914 0.155 0.000 2.394 153 V HA 0.550 4.668 4.120 -0.004 0.000 0.282 153 V C 0.080 176.168 176.094 -0.010 0.000 1.031 153 V CA -0.206 62.165 62.300 0.118 0.000 0.881 153 V CB 1.255 33.222 31.823 0.240 0.000 0.982 153 V HN 0.841 nan 8.190 nan 0.000 0.451 154 V N 5.492 125.277 119.914 -0.215 0.000 2.435 154 V HA 0.466 4.584 4.120 -0.004 0.000 0.290 154 V C -0.135 175.597 176.094 -0.603 0.000 1.030 154 V CA -0.673 61.209 62.300 -0.697 0.000 0.881 154 V CB 1.850 32.956 31.823 -1.194 0.000 0.983 154 V HN 0.592 nan 8.190 nan 0.000 0.445 155 V N 3.687 123.211 119.914 -0.651 0.000 2.328 155 V HA 0.359 4.477 4.120 -0.004 0.000 0.278 155 V C -0.686 175.170 176.094 -0.396 0.000 1.021 155 V CA -0.661 61.374 62.300 -0.442 0.000 0.838 155 V CB 0.784 32.355 31.823 -0.421 0.000 0.999 155 V HN 0.890 nan 8.190 nan 0.000 0.447 156 W N 3.869 125.123 121.300 -0.077 0.000 2.315 156 W HA 0.505 5.163 4.660 -0.003 0.000 0.316 156 W C 0.149 176.726 176.519 0.098 0.000 1.211 156 W CA -0.637 56.707 57.345 -0.001 0.000 1.201 156 W CB 0.790 30.249 29.460 -0.002 0.000 1.184 156 W HN 0.563 nan 8.180 nan 0.000 0.544 157 F N 4.468 124.573 119.950 0.258 0.000 2.471 157 F HA 0.094 4.619 4.527 -0.003 0.000 0.353 157 F C 1.067 176.970 175.800 0.173 0.000 1.113 157 F CA -0.491 57.613 58.000 0.173 0.000 1.262 157 F CB 0.416 39.511 39.000 0.158 0.000 1.146 157 F HN 0.532 nan 8.300 nan 0.000 0.578 158 N N 3.383 121.590 118.700 -0.822 0.000 2.678 158 N HA -0.269 4.469 4.740 -0.004 0.000 0.268 158 N C 1.003 176.370 175.510 -0.239 0.000 1.010 158 N CA 1.096 53.762 53.050 -0.641 0.000 0.784 158 N CB -0.609 37.312 38.487 -0.944 0.000 0.905 158 N HN 0.841 nan 8.380 nan 0.000 0.552 159 E N 0.328 120.420 120.200 -0.179 0.000 2.107 159 E HA -0.155 4.193 4.350 -0.004 0.000 0.191 159 E C 0.816 177.299 176.600 -0.194 0.000 0.982 159 E CA 0.869 57.159 56.400 -0.184 0.000 0.809 159 E CB 0.164 29.696 29.700 -0.280 0.000 0.756 159 E HN 0.573 nan 8.360 nan 0.000 0.459 160 E N -0.164 119.901 120.200 -0.225 0.000 2.150 160 E HA -0.094 4.253 4.350 -0.004 0.000 0.193 160 E C 1.186 177.828 176.600 0.069 0.000 0.985 160 E CA 1.024 57.359 56.400 -0.109 0.000 0.814 160 E CB -0.305 29.321 29.700 -0.124 0.000 0.752 160 E HN 0.456 nan 8.360 nan 0.000 0.466 161 G N 0.315 109.174 108.800 0.098 0.000 2.198 161 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.257 161 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.257 161 G C 0.841 175.840 174.900 0.165 0.000 1.042 161 G CA 0.894 46.154 45.100 0.267 0.000 0.791 161 G HN 0.503 nan 8.290 nan 0.000 0.502 162 A N -0.476 122.363 122.820 0.033 0.000 1.944 162 A HA 0.469 4.787 4.320 -0.004 0.000 0.209 162 A C 2.080 179.602 177.584 -0.103 0.000 1.328 162 A CA 1.553 53.553 52.037 -0.062 0.000 0.693 162 A CB -0.124 18.811 19.000 -0.108 0.000 0.994 162 A HN 0.372 nan 8.150 nan 0.000 0.485 163 R N -1.758 118.648 120.500 -0.157 0.000 2.119 163 R HA 0.082 4.420 4.340 -0.004 0.000 0.222 163 R C -0.855 175.092 176.300 -0.589 0.000 1.088 163 R CA 0.648 56.516 56.100 -0.388 0.000 0.984 163 R CB -0.020 29.990 30.300 -0.484 0.000 0.884 163 R HN 0.423 nan 8.270 nan 0.000 0.447 164 F N -0.557 119.418 119.950 0.042 0.000 2.507 164 F HA 0.405 4.929 4.527 -0.004 0.000 0.328 164 F C 0.224 176.092 175.800 0.112 0.000 1.136 164 F CA -1.075 56.975 58.000 0.084 0.000 0.930 164 F CB 1.863 40.931 39.000 0.113 0.000 1.166 164 F HN -0.118 nan 8.300 nan 0.000 0.436 165 A N 3.571 126.553 122.820 0.270 0.000 3.004 165 A HA 0.334 4.652 4.320 -0.004 0.000 0.254 165 A C 0.321 178.164 177.584 0.432 0.000 1.857 165 A CA 0.269 52.471 52.037 0.274 0.000 1.460 165 A CB -0.849 18.254 19.000 0.170 0.000 0.963 165 A HN 0.606 nan 8.150 nan 0.000 0.624 166 R N 0.296 121.050 120.500 0.423 0.000 2.549 166 R HA 0.312 4.650 4.340 -0.004 0.000 0.291 166 R C -0.345 176.055 176.300 0.166 0.000 1.164 166 R CA 0.309 56.582 56.100 0.289 0.000 0.973 166 R CB 0.548 30.961 30.300 0.188 0.000 1.210 166 R HN 0.354 nan 8.270 nan 0.000 0.422 167 S N 1.901 117.584 115.700 -0.028 0.000 2.592 167 S HA 0.256 4.724 4.470 -0.004 0.000 0.271 167 S C 0.319 174.870 174.600 -0.081 0.000 1.326 167 S CA 0.220 58.386 58.200 -0.057 0.000 1.024 167 S CB 0.762 63.868 63.200 -0.157 0.000 0.921 167 S HN 0.967 nan 8.310 nan 0.000 0.527 168 C N 1.785 121.048 119.300 -0.062 0.000 4.167 168 C HA -0.138 4.320 4.460 -0.004 0.000 0.302 168 C C 1.759 176.745 174.990 -0.006 0.000 1.384 168 C CA 0.565 59.548 59.018 -0.059 0.000 2.041 168 C CB -3.468 24.215 27.740 -0.096 0.000 1.303 168 C HN 1.052 nan 8.230 nan 0.000 0.718 169 T N 0.820 115.397 114.554 0.038 0.000 2.643 169 T HA -0.069 4.279 4.350 -0.004 0.000 0.264 169 T C 2.069 176.907 174.700 0.231 0.000 1.045 169 T CA 2.115 64.290 62.100 0.127 0.000 1.155 169 T CB -0.264 68.694 68.868 0.150 0.000 0.863 169 T HN 0.874 nan 8.240 nan 0.000 0.420 170 G N 1.517 110.527 108.800 0.349 0.000 2.446 170 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.217 170 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.217 170 G C 1.940 177.100 174.900 0.434 0.000 1.168 170 G CA 1.516 46.909 45.100 0.488 0.000 0.771 170 G HN 0.631 nan 8.290 nan 0.000 0.551 171 S N 0.163 115.962 115.700 0.166 0.000 2.423 171 S HA -0.018 4.450 4.470 -0.004 0.000 0.231 171 S C 2.373 176.987 174.600 0.024 0.000 1.014 171 S CA 1.586 59.621 58.200 -0.274 0.000 0.965 171 S CB -0.228 62.355 63.200 -1.029 0.000 0.785 171 S HN 0.198 nan 8.310 nan 0.000 0.495 172 S N 1.195 116.932 115.700 0.062 0.000 2.406 172 S HA 0.038 4.506 4.470 -0.004 0.000 0.228 172 S C 1.884 176.590 174.600 0.177 0.000 1.020 172 S CA 1.033 59.286 58.200 0.089 0.000 0.965 172 S CB -0.412 62.809 63.200 0.034 0.000 0.798 172 S HN 0.452 nan 8.310 nan 0.000 0.488 173 V N -0.031 120.013 119.914 0.216 0.000 2.358 173 V HA -0.152 3.966 4.120 -0.004 0.000 0.246 173 V C 1.807 178.110 176.094 0.348 0.000 1.047 173 V CA 1.536 63.961 62.300 0.209 0.000 1.035 173 V CB -0.651 31.267 31.823 0.158 0.000 0.658 173 V HN 0.702 nan 8.190 nan 0.000 0.452 174 W N 1.634 123.101 121.300 0.278 0.000 2.363 174 W HA -0.224 4.434 4.660 -0.004 0.000 0.296 174 W C 2.640 179.416 176.519 0.428 0.000 1.212 174 W CA 1.811 59.390 57.345 0.390 0.000 1.260 174 W CB -0.074 29.716 29.460 0.550 0.000 1.131 174 W HN 0.336 nan 8.180 nan 0.000 0.530 175 S N -1.529 114.486 115.700 0.525 0.000 2.593 175 S HA -0.004 4.464 4.470 -0.004 0.000 0.217 175 S C 0.396 175.194 174.600 0.330 0.000 0.966 175 S CA 0.890 59.276 58.200 0.311 0.000 0.914 175 S CB -0.940 62.453 63.200 0.323 0.000 0.776 175 S HN 0.607 nan 8.310 nan 0.000 0.523 176 H N -0.533 118.634 119.070 0.161 0.000 3.022 176 H HA -0.175 4.379 4.556 -0.004 0.000 0.258 176 H C 0.420 175.797 175.328 0.082 0.000 1.212 176 H CA 0.659 56.774 56.048 0.111 0.000 1.126 176 H CB -1.773 28.066 29.762 0.127 0.000 1.267 176 H HN 0.623 nan 8.280 nan 0.000 0.345 177 D N 0.532 121.040 120.400 0.180 0.000 2.323 177 D HA 0.116 4.754 4.640 -0.004 0.000 0.209 177 D C 0.474 176.805 176.300 0.051 0.000 0.973 177 D CA 0.443 54.491 54.000 0.081 0.000 0.874 177 D CB 0.488 41.306 40.800 0.031 0.000 0.930 177 D HN 0.242 nan 8.370 nan 0.000 0.521 178 L N 0.396 121.656 121.223 0.063 0.000 2.455 178 L HA 0.406 4.744 4.340 -0.004 0.000 0.264 178 L C -0.740 176.135 176.870 0.009 0.000 0.968 178 L CA -0.735 54.125 54.840 0.034 0.000 0.827 178 L CB 1.855 43.940 42.059 0.042 0.000 1.317 178 L HN -0.024 nan 8.230 nan 0.000 0.407 179 S N 3.605 119.294 115.700 -0.018 0.000 2.580 179 S HA 0.206 4.674 4.470 -0.004 0.000 0.274 179 S C 1.074 175.618 174.600 -0.094 0.000 1.329 179 S CA -0.308 57.855 58.200 -0.062 0.000 1.036 179 S CB 1.004 64.172 63.200 -0.052 0.000 0.919 179 S HN 0.823 nan 8.310 nan 0.000 0.515 180 L N 2.218 123.344 121.223 -0.162 0.000 2.042 180 L HA -0.060 4.278 4.340 -0.004 0.000 0.210 180 L C 2.265 178.918 176.870 -0.362 0.000 1.076 180 L CA 2.050 56.699 54.840 -0.318 0.000 0.749 180 L CB -1.032 40.806 42.059 -0.369 0.000 0.893 180 L HN 0.887 nan 8.230 nan 0.000 0.432 181 E N -0.551 119.550 120.200 -0.165 0.000 2.106 181 E HA -0.246 4.101 4.350 -0.004 0.000 0.192 181 E C 2.112 178.728 176.600 0.025 0.000 0.984 181 E CA 1.372 57.757 56.400 -0.024 0.000 0.806 181 E CB -0.156 29.544 29.700 -0.001 0.000 0.750 181 E HN 0.662 nan 8.360 nan 0.000 0.458 182 E N 0.366 120.566 120.200 -0.000 0.000 2.072 182 E HA -0.148 4.200 4.350 -0.004 0.000 0.190 182 E C 2.010 178.643 176.600 0.056 0.000 0.982 182 E CA 0.888 57.308 56.400 0.034 0.000 0.803 182 E CB -0.081 29.635 29.700 0.027 0.000 0.755 182 E HN 0.244 nan 8.360 nan 0.000 0.453 183 A N 0.520 123.354 122.820 0.022 0.000 1.883 183 A HA -0.209 4.108 4.320 -0.004 0.000 0.217 183 A C 1.982 179.638 177.584 0.120 0.000 1.186 183 A CA 1.501 53.569 52.037 0.051 0.000 0.624 183 A CB -1.015 17.989 19.000 0.006 0.000 0.822 183 A HN 0.431 nan 8.150 nan 0.000 0.444 184 Y N 0.008 120.327 120.300 0.032 0.000 2.256 184 Y HA -0.086 4.462 4.550 -0.004 0.000 0.288 184 Y C 2.614 178.537 175.900 0.039 0.000 1.155 184 Y CA 0.596 58.722 58.100 0.043 0.000 1.203 184 Y CB -1.055 37.428 38.460 0.038 0.000 0.980 184 Y HN 0.325 nan 8.280 nan 0.000 0.530 185 G N -0.950 107.967 108.800 0.195 0.000 3.042 185 G HA2 0.134 4.091 3.960 -0.004 0.000 0.212 185 G HA3 0.134 4.091 3.960 -0.004 0.000 0.212 185 G C 0.420 175.402 174.900 0.137 0.000 1.166 185 G CA -0.298 44.884 45.100 0.136 0.000 0.767 185 G HN 0.118 nan 8.290 nan 0.000 0.546 186 L N 1.804 123.106 121.223 0.132 0.000 2.455 186 L HA 0.238 4.576 4.340 -0.004 0.000 0.272 186 L C 0.263 177.321 176.870 0.314 0.000 1.174 186 L CA -0.109 54.844 54.840 0.188 0.000 0.869 186 L CB 0.841 42.994 42.059 0.158 0.000 1.130 186 L HN 0.044 nan 8.230 nan 0.000 0.474 187 M N 2.299 122.120 119.600 0.368 0.000 2.363 187 M HA 0.250 4.728 4.480 -0.004 0.000 0.343 187 M C 0.236 176.761 176.300 0.375 0.000 1.165 187 M CA -0.553 54.968 55.300 0.370 0.000 1.046 187 M CB 1.561 34.282 32.600 0.201 0.000 1.648 187 M HN 0.619 nan 8.290 nan 0.000 0.452 188 S N 1.789 117.624 115.700 0.225 0.000 2.562 188 S HA 0.485 4.953 4.470 -0.004 0.000 0.281 188 S C -0.131 174.391 174.600 -0.130 0.000 1.333 188 S CA -0.773 57.282 58.200 -0.241 0.000 1.052 188 S CB 0.461 63.497 63.200 -0.273 0.000 0.884 188 S HN 0.479 nan 8.310 nan 0.000 0.506 189 V N 2.894 122.687 119.914 -0.202 0.000 2.532 189 V HA 0.683 4.801 4.120 -0.004 0.000 0.295 189 V C 1.237 177.263 176.094 -0.114 0.000 1.041 189 V CA 0.215 62.447 62.300 -0.113 0.000 0.926 189 V CB 0.632 32.394 31.823 -0.101 0.000 0.992 189 V HN 1.537 nan 8.190 nan 0.000 0.457 190 G N 3.578 112.330 108.800 -0.079 0.000 2.246 190 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.273 190 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.273 190 G C -0.204 174.656 174.900 -0.066 0.000 1.055 190 G CA 0.450 45.507 45.100 -0.072 0.000 0.851 190 G HN 0.731 nan 8.290 nan 0.000 0.500 191 E N -0.687 119.479 120.200 -0.056 0.000 2.293 191 E HA 0.378 4.726 4.350 -0.004 0.000 0.270 191 E C 0.838 177.422 176.600 -0.027 0.000 0.879 191 E CA -0.369 56.007 56.400 -0.040 0.000 0.756 191 E CB 1.148 30.825 29.700 -0.040 0.000 1.208 191 E HN 0.188 nan 8.360 nan 0.000 0.428 192 D N 2.581 122.969 120.400 -0.021 0.000 2.289 192 D HA -0.085 4.553 4.640 -0.004 0.000 0.207 192 D C -0.095 176.204 176.300 -0.003 0.000 0.966 192 D CA 0.639 54.629 54.000 -0.018 0.000 0.868 192 D CB 0.368 41.155 40.800 -0.022 0.000 0.943 192 D HN 0.132 nan 8.370 nan 0.000 0.514 193 K N 1.747 122.150 120.400 0.005 0.000 2.432 193 K HA 0.344 4.662 4.320 -0.004 0.000 0.226 193 K C -2.560 174.058 176.600 0.030 0.000 1.057 193 K CA -1.634 54.664 56.287 0.019 0.000 1.034 193 K CB 1.707 34.220 32.500 0.022 0.000 1.561 193 K HN 0.079 nan 8.250 nan 0.000 0.492 194 P HA -0.044 nan 4.420 nan 0.000 0.271 194 P C -0.700 176.656 177.300 0.093 0.000 1.216 194 P CA -0.007 63.125 63.100 0.054 0.000 0.771 194 P CB 0.610 32.344 31.700 0.057 0.000 0.864 195 E N 0.822 121.104 120.200 0.137 0.000 2.299 195 E HA 0.557 4.905 4.350 -0.004 0.000 0.265 195 E C -0.775 176.016 176.600 0.317 0.000 0.911 195 E CA -1.000 55.513 56.400 0.187 0.000 0.789 195 E CB 1.442 31.240 29.700 0.162 0.000 1.246 195 E HN 0.350 nan 8.360 nan 0.000 0.427 196 S N 0.907 116.764 115.700 0.263 0.000 2.632 196 S HA 0.121 4.589 4.470 -0.004 0.000 0.267 196 S C 1.246 175.966 174.600 0.200 0.000 1.276 196 S CA -0.595 57.761 58.200 0.259 0.000 0.998 196 S CB 1.334 64.642 63.200 0.180 0.000 0.953 196 S HN 0.449 nan 8.310 nan 0.000 0.547 197 V N 0.981 120.856 119.914 -0.065 0.000 2.287 197 V HA -0.194 3.924 4.120 -0.004 0.000 0.248 197 V C 2.028 178.114 176.094 -0.014 0.000 1.053 197 V CA 2.398 64.547 62.300 -0.252 0.000 1.027 197 V CB -1.405 30.256 31.823 -0.269 0.000 0.646 197 V HN 0.922 nan 8.190 nan 0.000 0.447 198 Y N 1.581 121.823 120.300 -0.096 0.000 2.081 198 Y HA -0.313 4.235 4.550 -0.004 0.000 0.280 198 Y C 2.392 178.201 175.900 -0.152 0.000 1.163 198 Y CA 2.318 60.248 58.100 -0.283 0.000 1.135 198 Y CB -0.459 37.727 38.460 -0.457 0.000 0.970 198 Y HN 0.353 nan 8.280 nan 0.000 0.498 199 D N -0.804 119.592 120.400 -0.006 0.000 2.117 199 D HA -0.154 4.484 4.640 -0.004 0.000 0.197 199 D C 2.389 178.676 176.300 -0.023 0.000 0.987 199 D CA 1.615 55.598 54.000 -0.029 0.000 0.829 199 D CB -0.420 40.435 40.800 0.091 0.000 0.961 199 D HN 0.333 nan 8.370 nan 0.000 0.460 200 S N 0.365 116.110 115.700 0.074 0.000 2.353 200 S HA -0.098 4.370 4.470 -0.004 0.000 0.222 200 S C 2.197 176.840 174.600 0.072 0.000 1.035 200 S CA 0.652 58.939 58.200 0.146 0.000 1.025 200 S CB -0.354 63.052 63.200 0.343 0.000 0.902 200 S HN 0.233 nan 8.310 nan 0.000 0.440 201 L N 1.149 122.361 121.223 -0.019 0.000 2.083 201 L HA -0.095 4.243 4.340 -0.004 0.000 0.209 201 L C 2.624 179.431 176.870 -0.105 0.000 1.083 201 L CA 1.188 55.991 54.840 -0.061 0.000 0.752 201 L CB -0.378 41.565 42.059 -0.194 0.000 0.899 201 L HN 0.253 nan 8.230 nan 0.000 0.433 202 K N 0.052 120.296 120.400 -0.261 0.000 2.097 202 K HA -0.161 4.157 4.320 -0.004 0.000 0.206 202 K C 1.828 178.353 176.600 -0.125 0.000 1.049 202 K CA 1.308 57.425 56.287 -0.282 0.000 0.933 202 K CB 0.047 32.265 32.500 -0.471 0.000 0.717 202 K HN 0.273 nan 8.250 nan 0.000 0.442 203 N N 1.007 119.670 118.700 -0.062 0.000 2.244 203 N HA -0.129 4.609 4.740 -0.004 0.000 0.183 203 N C 1.667 177.197 175.510 0.033 0.000 1.016 203 N CA 1.238 54.286 53.050 -0.003 0.000 0.866 203 N CB -0.098 38.407 38.487 0.029 0.000 0.980 203 N HN 0.422 nan 8.380 nan 0.000 0.430 204 I N -4.605 116.013 120.570 0.079 0.000 3.883 204 I HA 0.389 4.557 4.170 -0.004 0.000 0.326 204 I C 0.844 177.030 176.117 0.117 0.000 1.283 204 I CA 0.201 61.596 61.300 0.160 0.000 1.161 204 I CB -0.084 38.078 38.000 0.270 0.000 1.012 204 I HN 0.006 nan 8.210 nan 0.000 0.421 205 G N 1.430 110.218 108.800 -0.019 0.000 2.171 205 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.238 205 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.238 205 G C -0.132 174.525 174.900 -0.405 0.000 1.039 205 G CA 0.191 45.170 45.100 -0.201 0.000 0.759 205 G HN 0.588 nan 8.290 nan 0.000 0.501 206 Y N -0.645 119.634 120.300 -0.035 0.000 2.720 206 Y HA 0.497 5.045 4.550 -0.003 0.000 0.268 206 Y C 1.273 177.143 175.900 -0.049 0.000 1.142 206 Y CA -0.674 57.414 58.100 -0.020 0.000 1.193 206 Y CB 0.586 39.053 38.460 0.011 0.000 1.176 206 Y HN 0.301 nan 8.280 nan 0.000 0.542 207 I N 1.133 121.695 120.570 -0.013 0.000 2.291 207 I HA 0.280 4.448 4.170 -0.004 0.000 0.292 207 I C 1.020 177.150 176.117 0.023 0.000 1.064 207 I CA -0.037 61.266 61.300 0.005 0.000 1.269 207 I CB 0.395 38.350 38.000 -0.075 0.000 1.418 207 I HN 0.240 nan 8.210 nan 0.000 0.485 208 G N 3.429 112.275 108.800 0.076 0.000 2.535 208 G HA2 0.200 4.158 3.960 -0.004 0.000 0.303 208 G HA3 0.200 4.158 3.960 -0.004 0.000 0.303 208 G C 0.416 175.359 174.900 0.073 0.000 1.237 208 G CA -0.332 44.810 45.100 0.070 0.000 0.986 208 G HN 0.683 nan 8.290 nan 0.000 0.494 209 D N -1.815 118.620 120.400 0.058 0.000 2.327 209 D HA 0.023 4.661 4.640 -0.004 0.000 0.205 209 D C 1.066 177.396 176.300 0.050 0.000 0.989 209 D CA 0.216 54.246 54.000 0.050 0.000 0.873 209 D CB -0.546 40.273 40.800 0.031 0.000 0.955 209 D HN 0.206 nan 8.370 nan 0.000 0.515 210 T N 2.843 117.432 114.554 0.058 0.000 2.916 210 T HA 0.238 4.586 4.350 -0.004 0.000 0.303 210 T C -2.472 172.262 174.700 0.058 0.000 1.025 210 T CA -0.811 61.316 62.100 0.045 0.000 1.142 210 T CB 1.146 70.037 68.868 0.039 0.000 0.947 210 T HN 0.055 nan 8.240 nan 0.000 0.544 211 P HA 0.251 nan 4.420 nan 0.000 0.271 211 P C -0.754 176.593 177.300 0.079 0.000 1.216 211 P CA -0.430 62.690 63.100 0.033 0.000 0.776 211 P CB 0.370 32.065 31.700 -0.010 0.000 0.881 212 A N 2.014 124.896 122.820 0.103 0.000 3.091 212 A HA 0.424 4.742 4.320 -0.004 0.000 0.264 212 A C 0.315 178.000 177.584 0.169 0.000 1.673 212 A CA 0.310 52.475 52.037 0.214 0.000 1.362 212 A CB -1.038 18.074 19.000 0.187 0.000 1.137 212 A HN 0.397 nan 8.150 nan 0.000 0.617 213 S N -0.051 115.689 115.700 0.066 0.000 2.566 213 S HA 0.407 4.875 4.470 -0.004 0.000 0.273 213 S C 0.397 174.669 174.600 -0.546 0.000 1.157 213 S CA -0.498 57.647 58.200 -0.091 0.000 0.938 213 S CB 0.546 63.727 63.200 -0.030 0.000 1.087 213 S HN 0.874 nan 8.310 nan 0.000 0.474 214 Y N 3.837 123.452 120.300 -1.141 0.000 2.497 214 Y HA 0.268 4.816 4.550 -0.003 0.000 0.292 214 Y C 1.550 177.058 175.900 -0.653 0.000 1.137 214 Y CA 1.166 58.375 58.100 -1.485 0.000 1.285 214 Y CB -0.219 37.074 38.460 -1.945 0.000 0.991 214 Y HN 0.583 nan 8.280 nan 0.000 0.556 215 K N 0.365 120.116 120.400 -1.082 0.000 2.228 215 K HA -0.037 4.281 4.320 -0.004 0.000 0.202 215 K C 1.581 177.977 176.600 -0.340 0.000 1.051 215 K CA 1.525 57.373 56.287 -0.732 0.000 0.960 215 K CB 0.060 32.132 32.500 -0.712 0.000 0.743 215 K HN 0.516 nan 8.250 nan 0.000 0.458 216 E N -0.414 119.627 120.200 -0.265 0.000 2.330 216 E HA 0.009 4.357 4.350 -0.004 0.000 0.200 216 E C -0.026 176.522 176.600 -0.087 0.000 0.922 216 E CA 0.047 56.364 56.400 -0.139 0.000 0.935 216 E CB 0.402 30.037 29.700 -0.107 0.000 0.917 216 E HN 0.007 nan 8.360 nan 0.000 0.491 217 N N 2.082 120.736 118.700 -0.077 0.000 2.816 217 N HA 0.054 4.792 4.740 -0.004 0.000 0.236 217 N C -1.288 174.309 175.510 0.145 0.000 1.076 217 N CA 0.006 53.045 53.050 -0.018 0.000 0.902 217 N CB 0.438 38.871 38.487 -0.090 0.000 1.149 217 N HN -0.036 nan 8.380 nan 0.000 0.506 218 E N 2.359 122.631 120.200 0.121 0.000 2.301 218 E HA 0.360 4.708 4.350 -0.004 0.000 0.275 218 E C 0.125 176.915 176.600 0.317 0.000 1.030 218 E CA -0.539 55.999 56.400 0.229 0.000 0.852 218 E CB 1.806 31.579 29.700 0.122 0.000 1.060 218 E HN 0.569 nan 8.360 nan 0.000 0.401 219 I N -1.578 119.260 120.570 0.447 0.000 2.892 219 I HA 0.369 4.536 4.170 -0.004 0.000 0.306 219 I C 0.048 176.354 176.117 0.315 0.000 1.078 219 I CA -0.733 60.797 61.300 0.384 0.000 1.032 219 I CB 2.077 40.343 38.000 0.443 0.000 1.229 219 I HN 0.324 nan 8.210 nan 0.000 0.435 220 D N 2.160 122.721 120.400 0.267 0.000 2.277 220 D HA 0.419 5.057 4.640 -0.004 0.000 0.209 220 D C 0.311 176.712 176.300 0.168 0.000 0.970 220 D CA 0.955 55.097 54.000 0.236 0.000 0.874 220 D CB 0.617 41.583 40.800 0.276 0.000 0.982 220 D HN 0.828 nan 8.370 nan 0.000 0.504 221 A N -1.242 121.635 122.820 0.095 0.000 2.586 221 A HA 0.474 4.792 4.320 -0.004 0.000 0.290 221 A C -1.711 175.856 177.584 -0.029 0.000 1.086 221 A CA -0.674 51.278 52.037 -0.142 0.000 0.665 221 A CB 1.091 19.698 19.000 -0.655 0.000 1.279 221 A HN 0.219 nan 8.150 nan 0.000 0.423 222 H N 0.381 119.250 119.070 -0.335 0.000 2.924 222 H HA 0.581 5.135 4.556 -0.004 0.000 0.333 222 H C -2.070 173.005 175.328 -0.422 0.000 0.979 222 H CA -0.242 55.685 56.048 -0.202 0.000 1.326 222 H CB 0.792 30.507 29.762 -0.078 0.000 1.600 222 H HN 0.454 nan 8.280 nan 0.000 0.520 223 F N 2.727 122.399 119.950 -0.463 0.000 2.469 223 F HA 0.288 4.813 4.527 -0.004 0.000 0.332 223 F C 0.348 175.863 175.800 -0.474 0.000 1.103 223 F CA -0.595 57.169 58.000 -0.393 0.000 0.979 223 F CB 1.897 40.752 39.000 -0.242 0.000 1.137 223 F HN 0.486 nan 8.300 nan 0.000 0.463 224 E N 3.499 123.593 120.200 -0.177 0.000 2.241 224 E HA 0.423 4.771 4.350 -0.004 0.000 0.263 224 E C -1.787 174.817 176.600 0.006 0.000 0.882 224 E CA -1.017 55.329 56.400 -0.090 0.000 0.769 224 E CB 1.674 31.358 29.700 -0.026 0.000 1.185 224 E HN 0.585 nan 8.360 nan 0.000 0.415 225 L N 5.129 126.385 121.223 0.054 0.000 2.326 225 L HA 0.422 4.760 4.340 -0.004 0.000 0.278 225 L C -1.112 175.863 176.870 0.175 0.000 1.092 225 L CA 0.099 54.998 54.840 0.098 0.000 0.810 225 L CB 0.927 43.028 42.059 0.070 0.000 1.153 225 L HN 0.634 nan 8.230 nan 0.000 0.439 226 H N 4.216 123.367 119.070 0.135 0.000 3.037 226 H HA 0.393 4.947 4.556 -0.004 0.000 0.355 226 H C -0.891 174.458 175.328 0.035 0.000 1.263 226 H CA -0.600 55.520 56.048 0.121 0.000 1.129 226 H CB 1.909 31.774 29.762 0.173 0.000 1.861 226 H HN 0.747 nan 8.280 nan 0.000 0.546 227 I N -0.247 120.239 120.570 -0.140 0.000 2.696 227 I HA 0.115 4.283 4.170 -0.004 0.000 0.284 227 I C 1.434 177.316 176.117 -0.393 0.000 1.129 227 I CA -0.064 61.131 61.300 -0.175 0.000 1.410 227 I CB 0.869 38.760 38.000 -0.183 0.000 1.399 227 I HN 0.658 nan 8.210 nan 0.000 0.579 228 E N 3.057 122.938 120.200 -0.532 0.000 2.110 228 E HA -0.244 4.103 4.350 -0.004 0.000 0.193 228 E C 0.734 177.006 176.600 -0.547 0.000 0.988 228 E CA 1.806 57.700 56.400 -0.844 0.000 0.804 228 E CB 0.053 29.543 29.700 -0.350 0.000 0.745 228 E HN 0.911 nan 8.360 nan 0.000 0.458 229 Q N -2.234 117.396 119.800 -0.282 0.000 2.324 229 Q HA -0.188 4.150 4.340 -0.004 0.000 0.200 229 Q C 0.157 176.064 176.000 -0.155 0.000 0.645 229 Q CA 0.748 56.449 55.803 -0.170 0.000 1.377 229 Q CB -1.559 27.094 28.738 -0.141 0.000 1.486 229 Q HN 0.378 nan 8.270 nan 0.000 0.796 230 G N -0.546 108.153 108.800 -0.168 0.000 2.816 230 G HA2 0.572 4.530 3.960 -0.004 0.000 0.288 230 G HA3 0.572 4.530 3.960 -0.004 0.000 0.288 230 G C -2.544 172.288 174.900 -0.113 0.000 1.334 230 G CA -0.731 44.291 45.100 -0.130 0.000 0.978 230 G HN -0.111 nan 8.290 nan 0.000 0.493 231 P HA 0.133 nan 4.420 nan 0.000 0.251 231 P C 1.692 178.946 177.300 -0.076 0.000 1.223 231 P CA 0.052 63.106 63.100 -0.077 0.000 0.796 231 P CB 0.482 32.144 31.700 -0.063 0.000 1.068 232 I N 0.004 120.519 120.570 -0.092 0.000 2.127 232 I HA -0.257 3.911 4.170 -0.004 0.000 0.241 232 I C 2.500 178.577 176.117 -0.066 0.000 1.075 232 I CA 1.531 62.779 61.300 -0.087 0.000 1.334 232 I CB -0.709 37.216 38.000 -0.124 0.000 1.040 232 I HN -0.149 nan 8.210 nan 0.000 0.405 233 L N 0.057 121.243 121.223 -0.062 0.000 2.083 233 L HA -0.217 4.121 4.340 -0.004 0.000 0.209 233 L C 2.583 179.421 176.870 -0.053 0.000 1.083 233 L CA 1.379 56.187 54.840 -0.053 0.000 0.752 233 L CB -0.624 41.404 42.059 -0.051 0.000 0.899 233 L HN 0.339 nan 8.230 nan 0.000 0.433 234 E N 0.492 120.658 120.200 -0.056 0.000 2.047 234 E HA -0.238 4.110 4.350 -0.004 0.000 0.191 234 E C 1.630 178.208 176.600 -0.036 0.000 0.987 234 E CA 1.481 57.853 56.400 -0.045 0.000 0.799 234 E CB 0.125 29.799 29.700 -0.045 0.000 0.752 234 E HN 0.385 nan 8.360 nan 0.000 0.449 235 D N 0.627 121.003 120.400 -0.038 0.000 2.190 235 D HA -0.163 4.475 4.640 -0.004 0.000 0.200 235 D C 1.075 177.360 176.300 -0.025 0.000 0.992 235 D CA 1.208 55.189 54.000 -0.031 0.000 0.854 235 D CB -0.055 40.724 40.800 -0.036 0.000 0.936 235 D HN 0.374 nan 8.370 nan 0.000 0.462 236 E N -0.417 119.766 120.200 -0.028 0.000 2.476 236 E HA 0.109 4.457 4.350 -0.004 0.000 0.196 236 E C -0.450 176.140 176.600 -0.016 0.000 1.029 236 E CA -0.234 56.154 56.400 -0.020 0.000 0.896 236 E CB -0.028 29.659 29.700 -0.022 0.000 1.012 236 E HN 0.186 nan 8.360 nan 0.000 0.475 237 N N 2.332 121.020 118.700 -0.020 0.000 2.714 237 N HA -0.150 4.588 4.740 -0.004 0.000 0.253 237 N C -1.130 174.368 175.510 -0.021 0.000 1.024 237 N CA 0.725 53.765 53.050 -0.017 0.000 0.726 237 N CB -0.332 38.152 38.487 -0.005 0.000 0.908 237 N HN 0.032 nan 8.380 nan 0.000 0.542 238 K N -0.102 120.275 120.400 -0.039 0.000 2.164 238 K HA 0.603 4.921 4.320 -0.004 0.000 0.258 238 K C 0.901 177.440 176.600 -0.103 0.000 0.951 238 K CA -0.150 56.101 56.287 -0.059 0.000 0.844 238 K CB 1.665 34.131 32.500 -0.056 0.000 1.099 238 K HN 0.133 nan 8.250 nan 0.000 0.435 239 A N 2.438 125.156 122.820 -0.171 0.000 1.935 239 A HA 0.123 4.441 4.320 -0.004 0.000 0.214 239 A C 0.522 177.901 177.584 -0.343 0.000 1.178 239 A CA 1.025 52.895 52.037 -0.279 0.000 0.640 239 A CB 0.136 18.869 19.000 -0.445 0.000 0.825 239 A HN 0.567 nan 8.150 nan 0.000 0.447 240 I N -1.778 118.582 120.570 -0.349 0.000 2.686 240 I HA 0.551 4.719 4.170 -0.004 0.000 0.295 240 I C 0.043 176.060 176.117 -0.166 0.000 1.114 240 I CA -0.194 60.930 61.300 -0.293 0.000 1.038 240 I CB 2.204 39.933 38.000 -0.451 0.000 1.238 240 I HN 0.083 nan 8.210 nan 0.000 0.420 241 G N 6.495 115.250 108.800 -0.074 0.000 2.417 241 G HA2 0.638 4.596 3.960 -0.004 0.000 0.320 241 G HA3 0.638 4.596 3.960 -0.004 0.000 0.320 241 G C -0.696 174.142 174.900 -0.104 0.000 1.204 241 G CA -0.420 44.654 45.100 -0.043 0.000 0.923 241 G HN 0.485 nan 8.290 nan 0.000 0.466 242 I N 2.808 123.310 120.570 -0.113 0.000 2.291 242 I HA 0.098 4.266 4.170 -0.004 0.000 0.292 242 I C 0.015 176.071 176.117 -0.102 0.000 1.064 242 I CA -0.549 60.684 61.300 -0.111 0.000 1.269 242 I CB 1.390 39.338 38.000 -0.087 0.000 1.418 242 I HN 0.010 nan 8.210 nan 0.000 0.485 243 V N 5.923 125.733 119.914 -0.174 0.000 2.455 243 V HA 0.062 4.180 4.120 -0.004 0.000 0.273 243 V C 1.310 177.471 176.094 0.112 0.000 1.045 243 V CA 0.010 62.215 62.300 -0.158 0.000 0.976 243 V CB 0.901 32.457 31.823 -0.446 0.000 0.993 243 V HN 0.903 nan 8.190 nan 0.000 0.475 244 T N 0.844 115.476 114.554 0.130 0.000 3.014 244 T HA 0.478 4.826 4.350 -0.004 0.000 0.250 244 T C 0.730 175.457 174.700 0.045 0.000 1.060 244 T CA 0.480 62.666 62.100 0.144 0.000 1.040 244 T CB 0.597 69.521 68.868 0.094 0.000 0.971 244 T HN 1.029 nan 8.240 nan 0.000 0.497 245 G N -0.004 108.757 108.800 -0.066 0.000 2.488 245 G HA2 0.515 4.473 3.960 -0.004 0.000 0.301 245 G HA3 0.515 4.473 3.960 -0.004 0.000 0.301 245 G C -2.215 172.530 174.900 -0.258 0.000 1.339 245 G CA -0.510 44.338 45.100 -0.421 0.000 0.803 245 G HN 0.272 nan 8.290 nan 0.000 0.482 246 V N 0.722 120.452 119.914 -0.307 0.000 2.789 246 V HA 0.518 4.636 4.120 -0.004 0.000 0.311 246 V C 0.297 176.347 176.094 -0.073 0.000 1.073 246 V CA -0.833 61.438 62.300 -0.047 0.000 0.921 246 V CB 1.557 33.359 31.823 -0.036 0.000 1.009 246 V HN 1.134 nan 8.190 nan 0.000 0.426 247 Q N 3.500 123.320 119.800 0.033 0.000 2.492 247 Q HA 0.641 4.979 4.340 -0.004 0.000 0.238 247 Q C 0.040 176.058 176.000 0.030 0.000 1.045 247 Q CA -0.164 55.592 55.803 -0.080 0.000 0.934 247 Q CB 0.965 29.672 28.738 -0.051 0.000 1.276 247 Q HN 0.912 nan 8.270 nan 0.000 0.521 248 A N 1.890 124.705 122.820 -0.009 0.000 2.354 248 A HA 0.544 4.862 4.320 -0.004 0.000 0.269 248 A C -1.037 176.645 177.584 0.164 0.000 1.109 248 A CA -0.429 51.605 52.037 -0.006 0.000 0.800 248 A CB -0.037 18.936 19.000 -0.045 0.000 1.045 248 A HN 0.745 nan 8.150 nan 0.000 0.489 249 Y N -0.631 119.671 120.300 0.003 0.000 2.655 249 Y HA 0.754 5.302 4.550 -0.004 0.000 0.336 249 Y C -0.873 175.059 175.900 0.053 0.000 1.154 249 Y CA -1.396 56.747 58.100 0.072 0.000 1.055 249 Y CB 1.383 39.902 38.460 0.098 0.000 1.295 249 Y HN 0.660 nan 8.280 nan 0.000 0.465 250 N N 0.432 119.372 118.700 0.400 0.000 2.369 250 N HA 0.445 5.183 4.740 -0.004 0.000 0.287 250 N C -2.510 173.385 175.510 0.643 0.000 1.067 250 N CA -0.429 52.818 53.050 0.329 0.000 0.888 250 N CB 1.334 39.975 38.487 0.256 0.000 1.616 250 N HN 0.617 nan 8.380 nan 0.000 0.482 251 W N 2.378 123.808 121.300 0.217 0.000 2.532 251 W HA 0.518 5.176 4.660 -0.004 0.000 0.321 251 W C -0.464 176.150 176.519 0.159 0.000 1.037 251 W CA -0.532 56.926 57.345 0.190 0.000 1.220 251 W CB 1.313 30.871 29.460 0.163 0.000 1.361 251 W HN 0.435 nan 8.180 nan 0.000 0.468 252 Q N 1.751 121.759 119.800 0.346 0.000 2.451 252 Q HA 0.519 4.857 4.340 -0.004 0.000 0.281 252 Q C -0.889 175.182 176.000 0.119 0.000 1.099 252 Q CA -1.269 54.672 55.803 0.231 0.000 0.806 252 Q CB 3.663 32.549 28.738 0.247 0.000 1.419 252 Q HN 0.237 nan 8.270 nan 0.000 0.427 253 K N 1.457 121.893 120.400 0.061 0.000 2.358 253 K HA 0.490 4.808 4.320 -0.004 0.000 0.260 253 K C -1.498 175.034 176.600 -0.113 0.000 0.956 253 K CA -0.445 55.814 56.287 -0.046 0.000 0.834 253 K CB 1.563 34.054 32.500 -0.014 0.000 1.102 253 K HN 0.425 nan 8.250 nan 0.000 0.431 254 V N 3.170 122.869 119.914 -0.360 0.000 2.472 254 V HA 0.333 4.451 4.120 -0.004 0.000 0.290 254 V C -0.316 175.548 176.094 -0.384 0.000 1.037 254 V CA -0.462 61.599 62.300 -0.400 0.000 0.908 254 V CB 1.866 33.269 31.823 -0.699 0.000 0.985 254 V HN 0.809 nan 8.190 nan 0.000 0.454 255 T N 4.318 118.772 114.554 -0.167 0.000 2.791 255 T HA 0.491 4.839 4.350 -0.004 0.000 0.288 255 T C -0.415 174.163 174.700 -0.204 0.000 0.999 255 T CA -0.340 61.650 62.100 -0.184 0.000 0.952 255 T CB 1.404 70.173 68.868 -0.165 0.000 0.938 255 T HN 0.316 nan 8.240 nan 0.000 0.444 256 V N 5.145 124.951 119.914 -0.181 0.000 2.394 256 V HA 0.315 4.432 4.120 -0.004 0.000 0.282 256 V C -0.118 175.843 176.094 -0.222 0.000 1.031 256 V CA -0.814 61.432 62.300 -0.090 0.000 0.881 256 V CB 0.748 32.590 31.823 0.032 0.000 0.982 256 V HN 0.821 nan 8.190 nan 0.000 0.451 257 H N 3.653 122.780 119.070 0.094 0.000 2.504 257 H HA 0.627 5.181 4.556 -0.004 0.000 0.322 257 H C 0.376 175.743 175.328 0.066 0.000 1.055 257 H CA 0.134 56.223 56.048 0.069 0.000 1.231 257 H CB 2.019 31.815 29.762 0.056 0.000 1.417 257 H HN 0.821 nan 8.280 nan 0.000 0.472 258 G N 1.433 110.326 108.800 0.155 0.000 3.252 258 G HA2 0.467 4.424 3.960 -0.004 0.000 0.181 258 G HA3 0.467 4.424 3.960 -0.004 0.000 0.181 258 G C -1.018 173.940 174.900 0.097 0.000 1.187 258 G CA -0.437 44.729 45.100 0.111 0.000 0.886 258 G HN 0.392 nan 8.290 nan 0.000 0.615 259 V N 0.634 120.590 119.914 0.070 0.000 2.483 259 V HA 0.612 4.730 4.120 -0.004 0.000 0.297 259 V C 0.719 176.839 176.094 0.043 0.000 1.027 259 V CA -0.445 61.888 62.300 0.055 0.000 0.855 259 V CB 1.163 33.013 31.823 0.046 0.000 0.995 259 V HN 0.987 nan 8.190 nan 0.000 0.424 260 G N 3.483 112.307 108.800 0.040 0.000 2.343 260 G HA2 0.567 4.525 3.960 -0.004 0.000 0.254 260 G HA3 0.567 4.525 3.960 -0.004 0.000 0.254 260 G C -0.051 174.861 174.900 0.019 0.000 1.277 260 G CA 0.760 45.876 45.100 0.027 0.000 0.909 260 G HN 1.254 nan 8.290 nan 0.000 0.502 261 A N 2.384 125.210 122.820 0.009 0.000 2.588 261 A HA 0.622 4.940 4.320 -0.004 0.000 0.290 261 A C -0.681 176.912 177.584 0.016 0.000 1.136 261 A CA -0.791 51.258 52.037 0.020 0.000 0.681 261 A CB 0.956 19.969 19.000 0.022 0.000 1.282 261 A HN 0.807 nan 8.150 nan 0.000 0.421 262 H N 1.172 120.217 119.070 -0.042 0.000 2.975 262 H HA 0.358 4.912 4.556 -0.004 0.000 0.303 262 H C 1.351 176.630 175.328 -0.082 0.000 1.023 262 H CA 0.750 56.766 56.048 -0.053 0.000 1.473 262 H CB 1.438 31.171 29.762 -0.049 0.000 1.498 262 H HN 0.733 nan 8.280 nan 0.000 0.549 263 A N 4.014 126.846 122.820 0.019 0.000 2.019 263 A HA -0.093 4.225 4.320 -0.004 0.000 0.219 263 A C 2.289 179.916 177.584 0.072 0.000 1.164 263 A CA 1.387 53.426 52.037 0.003 0.000 0.644 263 A CB -0.373 18.581 19.000 -0.076 0.000 0.805 263 A HN 0.779 nan 8.150 nan 0.000 0.449 264 G N -1.434 107.586 108.800 0.367 0.000 2.595 264 G HA2 0.102 4.060 3.960 -0.004 0.000 0.213 264 G HA3 0.102 4.060 3.960 -0.004 0.000 0.213 264 G C 1.371 176.207 174.900 -0.106 0.000 1.141 264 G CA 1.501 46.660 45.100 0.098 0.000 0.806 264 G HN 0.692 nan 8.290 nan 0.000 0.530 265 T N -2.589 111.854 114.554 -0.184 0.000 3.040 265 T HA 0.192 4.540 4.350 -0.004 0.000 0.266 265 T C 0.600 175.214 174.700 -0.144 0.000 1.005 265 T CA 0.015 61.973 62.100 -0.236 0.000 0.906 265 T CB 0.450 69.087 68.868 -0.384 0.000 1.082 265 T HN -0.048 nan 8.240 nan 0.000 0.531 266 T N 5.679 120.165 114.554 -0.114 0.000 2.727 266 T HA 0.445 4.793 4.350 -0.004 0.000 0.298 266 T C -2.505 172.080 174.700 -0.192 0.000 0.942 266 T CA -1.136 60.898 62.100 -0.111 0.000 0.997 266 T CB 1.156 69.979 68.868 -0.075 0.000 0.917 266 T HN 0.255 nan 8.240 nan 0.000 0.487 267 P HA 0.109 nan 4.420 nan 0.000 0.272 267 P C 0.250 177.481 177.300 -0.115 0.000 1.230 267 P CA -0.605 62.398 63.100 -0.160 0.000 0.788 267 P CB 1.020 32.696 31.700 -0.040 0.000 0.949 268 W N 1.423 122.729 121.300 0.009 0.000 2.305 268 W HA -0.204 4.455 4.660 -0.001 0.000 0.308 268 W C 2.618 179.144 176.519 0.011 0.000 1.226 268 W CA 1.421 58.771 57.345 0.009 0.000 1.253 268 W CB -0.841 28.622 29.460 0.006 0.000 1.146 268 W HN 0.437 nan 8.180 nan 0.000 0.507 269 R N 0.567 121.202 120.500 0.225 0.000 2.285 269 R HA -0.057 4.281 4.340 -0.004 0.000 0.213 269 R C 1.283 177.638 176.300 0.092 0.000 1.068 269 R CA 1.306 57.489 56.100 0.137 0.000 1.004 269 R CB -0.792 29.569 30.300 0.101 0.000 0.873 269 R HN 0.307 nan 8.270 nan 0.000 0.467 270 L N 0.974 122.240 121.223 0.072 0.000 2.731 270 L HA 0.261 4.599 4.340 -0.004 0.000 0.240 270 L C 0.328 177.224 176.870 0.044 0.000 1.120 270 L CA -0.516 54.351 54.840 0.044 0.000 0.913 270 L CB 0.182 42.252 42.059 0.019 0.000 1.213 270 L HN 0.120 nan 8.230 nan 0.000 0.515 271 R N 1.223 121.758 120.500 0.059 0.000 2.539 271 R HA 0.323 4.660 4.340 -0.004 0.000 0.275 271 R C -0.433 175.913 176.300 0.076 0.000 1.077 271 R CA -0.309 55.824 56.100 0.055 0.000 1.097 271 R CB 0.579 30.900 30.300 0.035 0.000 1.018 271 R HN -0.028 nan 8.270 nan 0.000 0.483 272 K N 1.712 122.150 120.400 0.063 0.000 2.679 272 K HA 0.097 4.415 4.320 -0.004 0.000 0.188 272 K C -1.200 175.439 176.600 0.066 0.000 1.055 272 K CA -0.466 55.864 56.287 0.070 0.000 1.006 272 K CB 0.949 33.489 32.500 0.067 0.000 1.317 272 K HN 0.506 nan 8.250 nan 0.000 0.584 273 D N 1.404 121.848 120.400 0.072 0.000 2.339 273 D HA 0.158 4.796 4.640 -0.004 0.000 0.241 273 D C 0.811 177.142 176.300 0.052 0.000 1.183 273 D CA -0.087 53.950 54.000 0.060 0.000 0.859 273 D CB 1.512 42.359 40.800 0.079 0.000 1.067 273 D HN 0.518 nan 8.370 nan 0.000 0.484 274 A N 4.054 126.901 122.820 0.044 0.000 2.066 274 A HA -0.116 4.202 4.320 -0.004 0.000 0.218 274 A C 1.752 179.349 177.584 0.021 0.000 1.157 274 A CA 0.538 52.598 52.037 0.038 0.000 0.670 274 A CB -0.096 18.926 19.000 0.038 0.000 0.804 274 A HN 0.550 nan 8.150 nan 0.000 0.453 275 L N -1.133 120.097 121.223 0.013 0.000 2.202 275 L HA 0.148 4.486 4.340 -0.004 0.000 0.205 275 L C 2.062 178.915 176.870 -0.028 0.000 1.083 275 L CA 1.318 56.151 54.840 -0.011 0.000 0.790 275 L CB -0.603 41.450 42.059 -0.009 0.000 0.942 275 L HN 0.312 nan 8.230 nan 0.000 0.452 276 L N -0.670 120.555 121.223 0.002 0.000 2.012 276 L HA -0.215 4.123 4.340 -0.004 0.000 0.210 276 L C 2.475 179.331 176.870 -0.022 0.000 1.073 276 L CA 2.221 57.064 54.840 0.005 0.000 0.748 276 L CB -0.588 41.504 42.059 0.055 0.000 0.891 276 L HN 0.406 nan 8.230 nan 0.000 0.431 277 M N -0.942 118.651 119.600 -0.012 0.000 2.080 277 M HA -0.201 4.277 4.480 -0.004 0.000 0.260 277 M C 2.339 178.583 176.300 -0.094 0.000 1.068 277 M CA 2.198 57.479 55.300 -0.031 0.000 1.109 277 M CB -0.544 32.055 32.600 -0.002 0.000 1.342 277 M HN 0.291 nan 8.290 nan 0.000 0.405 278 S N -0.179 115.456 115.700 -0.108 0.000 2.370 278 S HA -0.141 4.327 4.470 -0.004 0.000 0.226 278 S C 1.960 176.325 174.600 -0.392 0.000 1.033 278 S CA 1.562 59.605 58.200 -0.262 0.000 1.011 278 S CB -0.550 62.529 63.200 -0.202 0.000 0.852 278 S HN 0.599 nan 8.310 nan 0.000 0.457 279 S N 1.528 117.088 115.700 -0.233 0.000 2.370 279 S HA -0.111 4.356 4.470 -0.004 0.000 0.226 279 S C 1.837 176.349 174.600 -0.147 0.000 1.033 279 S CA 1.164 59.253 58.200 -0.185 0.000 1.011 279 S CB -0.226 62.909 63.200 -0.107 0.000 0.852 279 S HN 0.505 nan 8.310 nan 0.000 0.457 280 K N 0.654 120.987 120.400 -0.111 0.000 2.097 280 K HA 0.032 4.350 4.320 -0.004 0.000 0.206 280 K C 2.134 178.697 176.600 -0.062 0.000 1.049 280 K CA 1.178 57.424 56.287 -0.068 0.000 0.933 280 K CB -0.244 32.231 32.500 -0.041 0.000 0.717 280 K HN 0.365 nan 8.250 nan 0.000 0.442 281 M N 0.354 119.876 119.600 -0.129 0.000 2.200 281 M HA -0.097 4.381 4.480 -0.004 0.000 0.265 281 M C 2.109 178.384 176.300 -0.042 0.000 1.066 281 M CA 1.429 56.669 55.300 -0.101 0.000 1.127 281 M CB -0.231 32.121 32.600 -0.414 0.000 1.379 281 M HN 0.077 nan 8.290 nan 0.000 0.420 282 I N -0.541 119.911 120.570 -0.198 0.000 2.226 282 I HA -0.239 3.928 4.170 -0.004 0.000 0.245 282 I C 2.281 178.398 176.117 0.001 0.000 1.100 282 I CA 0.988 62.238 61.300 -0.082 0.000 1.374 282 I CB -0.368 37.525 38.000 -0.177 0.000 1.057 282 I HN 0.056 nan 8.210 nan 0.000 0.413 283 V N 0.976 120.875 119.914 -0.026 0.000 2.343 283 V HA -0.276 3.842 4.120 -0.004 0.000 0.247 283 V C 2.692 178.785 176.094 -0.002 0.000 1.051 283 V CA 1.996 64.296 62.300 -0.000 0.000 1.036 283 V CB -0.983 30.832 31.823 -0.013 0.000 0.654 283 V HN 0.490 nan 8.190 nan 0.000 0.451 284 A N -0.044 122.779 122.820 0.005 0.000 1.898 284 A HA -0.068 4.250 4.320 -0.004 0.000 0.216 284 A C 2.424 179.996 177.584 -0.019 0.000 1.181 284 A CA 1.946 53.995 52.037 0.020 0.000 0.620 284 A CB -0.749 18.294 19.000 0.073 0.000 0.819 284 A HN 0.553 nan 8.150 nan 0.000 0.442 285 A N -0.842 121.922 122.820 -0.093 0.000 1.902 285 A HA -0.115 4.203 4.320 -0.004 0.000 0.217 285 A C 2.471 179.823 177.584 -0.386 0.000 1.181 285 A CA 2.146 53.984 52.037 -0.331 0.000 0.623 285 A CB -1.010 17.487 19.000 -0.839 0.000 0.818 285 A HN 0.523 nan 8.150 nan 0.000 0.443 286 S N -0.547 114.989 115.700 -0.273 0.000 2.370 286 S HA -0.217 4.251 4.470 -0.004 0.000 0.226 286 S C 1.922 176.582 174.600 0.100 0.000 1.033 286 S CA 1.809 60.075 58.200 0.111 0.000 1.011 286 S CB -0.367 62.958 63.200 0.208 0.000 0.852 286 S HN 0.672 nan 8.310 nan 0.000 0.457 287 E N 0.238 120.467 120.200 0.049 0.000 2.077 287 E HA -0.095 4.253 4.350 -0.004 0.000 0.193 287 E C 2.070 178.707 176.600 0.062 0.000 0.989 287 E CA 1.338 57.766 56.400 0.047 0.000 0.800 287 E CB -0.234 29.479 29.700 0.021 0.000 0.746 287 E HN 0.552 nan 8.360 nan 0.000 0.452 288 I N 1.164 121.778 120.570 0.073 0.000 2.179 288 I HA -0.290 3.878 4.170 -0.004 0.000 0.242 288 I C 2.564 178.833 176.117 0.253 0.000 1.088 288 I CA 1.019 62.394 61.300 0.125 0.000 1.357 288 I CB -0.298 37.747 38.000 0.076 0.000 1.051 288 I HN 0.089 nan 8.210 nan 0.000 0.409 289 A N -0.041 122.964 122.820 0.308 0.000 1.877 289 A HA -0.266 4.051 4.320 -0.004 0.000 0.216 289 A C 2.272 180.024 177.584 0.279 0.000 1.186 289 A CA 1.555 53.823 52.037 0.385 0.000 0.620 289 A CB -0.712 18.567 19.000 0.464 0.000 0.822 289 A HN 0.442 nan 8.150 nan 0.000 0.443 290 Q N -0.657 119.260 119.800 0.194 0.000 2.112 290 Q HA -0.270 4.068 4.340 -0.004 0.000 0.206 290 Q C 2.315 178.368 176.000 0.088 0.000 0.987 290 Q CA 2.059 57.941 55.803 0.132 0.000 0.858 290 Q CB -0.230 28.563 28.738 0.091 0.000 0.905 290 Q HN 0.874 nan 8.270 nan 0.000 0.420 291 R N -0.661 119.859 120.500 0.033 0.000 2.115 291 R HA -0.085 4.253 4.340 -0.004 0.000 0.230 291 R C 1.233 177.438 176.300 -0.159 0.000 1.111 291 R CA 1.415 57.461 56.100 -0.090 0.000 0.976 291 R CB -0.292 29.906 30.300 -0.170 0.000 0.870 291 R HN 0.296 nan 8.270 nan 0.000 0.445 292 H N 0.569 119.683 119.070 0.075 0.000 2.524 292 H HA 0.093 4.648 4.556 -0.003 0.000 0.280 292 H C 0.021 175.466 175.328 0.195 0.000 1.018 292 H CA 0.113 56.204 56.048 0.072 0.000 1.165 292 H CB -0.045 29.715 29.762 -0.003 0.000 1.411 292 H HN 0.287 nan 8.280 nan 0.000 0.569 293 N N 1.075 119.927 118.700 0.253 0.000 2.708 293 N HA -0.154 4.584 4.740 -0.004 0.000 0.251 293 N C 0.401 176.096 175.510 0.309 0.000 1.017 293 N CA 0.733 53.928 53.050 0.241 0.000 0.742 293 N CB -0.824 37.774 38.487 0.185 0.000 0.943 293 N HN 0.593 nan 8.380 nan 0.000 0.539 294 G N -1.030 108.019 108.800 0.416 0.000 2.671 294 G HA2 0.745 4.702 3.960 -0.004 0.000 0.275 294 G HA3 0.745 4.702 3.960 -0.004 0.000 0.275 294 G C -0.608 174.470 174.900 0.297 0.000 1.368 294 G CA -0.708 44.644 45.100 0.420 0.000 1.044 294 G HN 0.190 nan 8.290 nan 0.000 0.543 295 L N -0.414 120.991 121.223 0.303 0.000 2.381 295 L HA 0.596 4.934 4.340 -0.004 0.000 0.268 295 L C -1.400 175.631 176.870 0.268 0.000 0.997 295 L CA -0.723 54.256 54.840 0.230 0.000 0.818 295 L CB 2.351 44.495 42.059 0.143 0.000 1.310 295 L HN 0.498 nan 8.230 nan 0.000 0.416 296 F N 1.261 121.206 119.950 -0.008 0.000 2.565 296 F HA 0.738 5.263 4.527 -0.003 0.000 0.313 296 F C -0.888 174.805 175.800 -0.179 0.000 1.091 296 F CA -0.147 57.705 58.000 -0.248 0.000 0.915 296 F CB 2.274 41.045 39.000 -0.381 0.000 1.208 296 F HN 0.332 nan 8.300 nan 0.000 0.453 297 T N 4.558 118.303 114.554 -1.348 0.000 3.032 297 T HA 0.290 4.638 4.350 -0.004 0.000 0.312 297 T C -1.703 172.298 174.700 -1.166 0.000 1.078 297 T CA -0.564 60.907 62.100 -1.048 0.000 1.028 297 T CB 1.052 69.629 68.868 -0.485 0.000 1.091 297 T HN 0.797 nan 8.240 nan 0.000 0.457 298 C N 2.755 121.572 119.300 -0.805 0.000 2.264 298 C HA 0.758 5.216 4.460 -0.004 0.000 0.324 298 C C 1.540 176.386 174.990 -0.240 0.000 1.267 298 C CA 0.016 58.818 59.018 -0.359 0.000 1.618 298 C CB -0.985 26.697 27.740 -0.097 0.000 2.278 298 C HN 1.148 nan 8.230 nan 0.000 0.499 299 G N 4.820 113.490 108.800 -0.217 0.000 2.939 299 G HA2 0.294 4.252 3.960 -0.004 0.000 0.216 299 G HA3 0.294 4.252 3.960 -0.004 0.000 0.216 299 G C 0.185 175.009 174.900 -0.126 0.000 1.125 299 G CA 0.156 45.148 45.100 -0.179 0.000 0.766 299 G HN 0.667 nan 8.290 nan 0.000 0.541 300 I N 0.811 121.325 120.570 -0.093 0.000 2.498 300 I HA 0.562 4.730 4.170 -0.004 0.000 0.290 300 I C -1.432 174.701 176.117 0.027 0.000 1.032 300 I CA -0.815 60.456 61.300 -0.049 0.000 1.073 300 I CB 2.596 40.553 38.000 -0.071 0.000 1.251 300 I HN -0.078 nan 8.210 nan 0.000 0.426 301 I N 5.614 126.202 120.570 0.029 0.000 2.692 301 I HA 0.420 4.588 4.170 -0.004 0.000 0.293 301 I C -1.926 174.226 176.117 0.059 0.000 1.200 301 I CA -0.253 61.092 61.300 0.075 0.000 1.036 301 I CB 2.186 40.209 38.000 0.040 0.000 1.258 301 I HN 0.484 nan 8.210 nan 0.000 0.421 302 D N 7.061 127.507 120.400 0.077 0.000 2.855 302 D HA 0.493 5.131 4.640 -0.004 0.000 0.241 302 D C -1.020 175.334 176.300 0.089 0.000 1.277 302 D CA -0.251 53.791 54.000 0.070 0.000 0.918 302 D CB 2.395 43.214 40.800 0.032 0.000 1.462 302 D HN 0.562 nan 8.370 nan 0.000 0.559 303 A N 2.576 125.474 122.820 0.131 0.000 2.305 303 A HA 0.601 4.919 4.320 -0.004 0.000 0.322 303 A C -0.110 177.568 177.584 0.157 0.000 1.187 303 A CA -0.484 51.628 52.037 0.125 0.000 0.825 303 A CB 1.177 20.238 19.000 0.102 0.000 1.164 303 A HN 0.389 nan 8.150 nan 0.000 0.498 304 K N 2.443 122.905 120.400 0.103 0.000 2.318 304 K HA 0.482 4.799 4.320 -0.004 0.000 0.249 304 K C -2.108 174.539 176.600 0.078 0.000 0.942 304 K CA -1.945 54.401 56.287 0.100 0.000 0.808 304 K CB 2.329 34.870 32.500 0.069 0.000 1.189 304 K HN 0.395 nan 8.250 nan 0.000 0.428 305 P HA -0.089 nan 4.420 nan 0.000 0.245 305 P C -0.802 176.602 177.300 0.173 0.000 1.212 305 P CA 0.346 63.502 63.100 0.092 0.000 0.774 305 P CB -0.022 31.712 31.700 0.057 0.000 0.999 306 Y N -0.409 119.885 120.300 -0.010 0.000 2.883 306 Y HA -0.136 4.412 4.550 -0.003 0.000 0.071 306 Y C -0.826 175.062 175.900 -0.021 0.000 2.067 306 Y CA 0.534 58.626 58.100 -0.014 0.000 1.096 306 Y CB -1.681 36.773 38.460 -0.009 0.000 1.764 306 Y HN 0.131 nan 8.280 nan 0.000 0.309 307 S N 2.832 118.454 115.700 -0.131 0.000 2.542 307 S HA 0.522 4.990 4.470 -0.004 0.000 0.276 307 S C 0.184 174.681 174.600 -0.173 0.000 1.148 307 S CA -0.343 57.780 58.200 -0.130 0.000 0.886 307 S CB 1.304 64.467 63.200 -0.062 0.000 1.109 307 S HN 0.575 nan 8.310 nan 0.000 0.458 308 V N 3.420 123.237 119.914 -0.163 0.000 2.392 308 V HA -0.141 3.977 4.120 -0.004 0.000 0.249 308 V C 1.713 177.733 176.094 -0.123 0.000 1.059 308 V CA 2.317 64.532 62.300 -0.141 0.000 1.051 308 V CB -0.824 30.933 31.823 -0.109 0.000 0.658 308 V HN 0.903 nan 8.190 nan 0.000 0.455 309 N N -0.455 118.164 118.700 -0.136 0.000 2.238 309 N HA 0.204 4.941 4.740 -0.004 0.000 0.222 309 N C -0.191 175.185 175.510 -0.223 0.000 1.133 309 N CA 0.026 52.969 53.050 -0.178 0.000 0.854 309 N CB 0.020 38.379 38.487 -0.214 0.000 1.041 309 N HN 0.447 nan 8.380 nan 0.000 0.510 310 I N 1.111 121.591 120.570 -0.150 0.000 2.389 310 I HA 0.347 4.515 4.170 -0.004 0.000 0.288 310 I C -0.076 175.997 176.117 -0.074 0.000 0.999 310 I CA -1.084 60.147 61.300 -0.115 0.000 1.129 310 I CB 1.850 39.804 38.000 -0.078 0.000 1.288 310 I HN -0.176 nan 8.210 nan 0.000 0.444 311 I N 8.277 128.813 120.570 -0.056 0.000 2.752 311 I HA 0.023 4.191 4.170 -0.004 0.000 0.286 311 I C -2.029 174.083 176.117 -0.008 0.000 1.180 311 I CA -1.162 60.120 61.300 -0.030 0.000 1.404 311 I CB -0.216 37.771 38.000 -0.021 0.000 1.389 311 I HN 0.226 nan 8.210 nan 0.000 0.549 312 P HA -0.002 nan 4.420 nan 0.000 0.264 312 P C 0.787 178.107 177.300 0.034 0.000 1.193 312 P CA 0.218 63.329 63.100 0.019 0.000 0.763 312 P CB 0.786 32.498 31.700 0.020 0.000 0.810 313 G N 2.246 111.073 108.800 0.045 0.000 2.887 313 G HA2 0.004 3.962 3.960 -0.004 0.000 0.211 313 G HA3 0.004 3.962 3.960 -0.004 0.000 0.211 313 G C 0.107 175.054 174.900 0.078 0.000 1.152 313 G CA 0.239 45.377 45.100 0.063 0.000 0.769 313 G HN 0.550 nan 8.290 nan 0.000 0.541 314 E N -0.156 120.077 120.200 0.055 0.000 2.321 314 E HA 0.472 4.820 4.350 -0.004 0.000 0.281 314 E C -1.928 174.680 176.600 0.013 0.000 0.910 314 E CA -0.488 55.922 56.400 0.017 0.000 0.770 314 E CB 2.604 32.331 29.700 0.045 0.000 1.225 314 E HN -0.103 nan 8.360 nan 0.000 0.417 315 V N 2.648 122.558 119.914 -0.007 0.000 2.577 315 V HA 0.423 4.541 4.120 -0.004 0.000 0.303 315 V C -0.393 175.733 176.094 0.054 0.000 1.042 315 V CA -0.729 61.602 62.300 0.051 0.000 0.872 315 V CB 1.958 33.834 31.823 0.089 0.000 0.998 315 V HN 0.623 nan 8.190 nan 0.000 0.423 316 S N 4.795 120.534 115.700 0.064 0.000 2.475 316 S HA 0.905 5.372 4.470 -0.004 0.000 0.298 316 S C -0.794 173.895 174.600 0.147 0.000 1.119 316 S CA -0.431 57.785 58.200 0.026 0.000 1.085 316 S CB 0.977 64.173 63.200 -0.005 0.000 1.028 316 S HN 0.686 nan 8.310 nan 0.000 0.489 317 F N -0.380 119.554 119.950 -0.027 0.000 2.654 317 F HA 0.706 5.231 4.527 -0.003 0.000 0.308 317 F C -0.284 175.512 175.800 -0.007 0.000 1.108 317 F CA -1.069 56.914 58.000 -0.028 0.000 0.957 317 F CB 0.676 39.657 39.000 -0.032 0.000 1.309 317 F HN 0.457 nan 8.300 nan 0.000 0.446 318 T N 1.524 116.144 114.554 0.111 0.000 2.907 318 T HA 0.740 5.088 4.350 -0.004 0.000 0.284 318 T C -0.838 173.917 174.700 0.091 0.000 1.004 318 T CA -0.799 61.303 62.100 0.003 0.000 1.063 318 T CB 1.485 70.286 68.868 -0.112 0.000 0.992 318 T HN 0.719 nan 8.240 nan 0.000 0.483 319 L N 2.745 124.023 121.223 0.092 0.000 2.372 319 L HA 0.454 4.792 4.340 -0.004 0.000 0.274 319 L C -0.651 176.266 176.870 0.078 0.000 0.988 319 L CA -0.544 54.424 54.840 0.213 0.000 0.833 319 L CB 1.625 43.984 42.059 0.499 0.000 1.236 319 L HN 0.826 nan 8.230 nan 0.000 0.410 320 D N 3.896 124.188 120.400 -0.179 0.000 2.460 320 D HA 0.350 4.987 4.640 -0.004 0.000 0.232 320 D C -1.186 175.131 176.300 0.029 0.000 1.079 320 D CA -0.178 53.799 54.000 -0.039 0.000 0.864 320 D CB 0.625 41.269 40.800 -0.261 0.000 1.048 320 D HN 0.153 nan 8.370 nan 0.000 0.523 321 F N 3.126 123.290 119.950 0.356 0.000 2.436 321 F HA 0.496 5.021 4.527 -0.004 0.000 0.340 321 F C 0.903 176.884 175.800 0.302 0.000 1.113 321 F CA -0.667 57.534 58.000 0.336 0.000 1.022 321 F CB 1.332 40.510 39.000 0.296 0.000 1.128 321 F HN -0.009 nan 8.300 nan 0.000 0.466 322 R N 2.630 123.410 120.500 0.466 0.000 2.725 322 R HA 0.504 4.842 4.340 -0.004 0.000 0.277 322 R C -1.583 174.919 176.300 0.337 0.000 0.987 322 R CA -1.059 55.257 56.100 0.360 0.000 0.901 322 R CB 2.765 33.228 30.300 0.272 0.000 1.207 322 R HN 0.642 nan 8.270 nan 0.000 0.463 323 H N 2.341 121.493 119.070 0.135 0.000 3.123 323 H HA 0.134 4.687 4.556 -0.004 0.000 0.346 323 H C -2.254 173.024 175.328 -0.084 0.000 1.138 323 H CA -1.517 54.559 56.048 0.048 0.000 1.273 323 H CB 2.871 32.652 29.762 0.032 0.000 1.926 323 H HN 0.283 nan 8.280 nan 0.000 0.524 324 P HA -0.125 nan 4.420 nan 0.000 0.219 324 P C 0.602 177.777 177.300 -0.209 0.000 1.146 324 P CA 0.800 63.572 63.100 -0.547 0.000 0.808 324 P CB 0.380 31.442 31.700 -1.063 0.000 0.779 325 S N -0.023 115.777 115.700 0.168 0.000 2.438 325 S HA 0.152 4.620 4.470 -0.004 0.000 0.293 325 S C 1.021 175.623 174.600 0.004 0.000 1.141 325 S CA -0.676 57.566 58.200 0.070 0.000 1.080 325 S CB 0.180 63.427 63.200 0.079 0.000 0.978 325 S HN -0.140 nan 8.310 nan 0.000 0.479 326 D N 3.539 123.901 120.400 -0.063 0.000 2.116 326 D HA -0.162 4.476 4.640 -0.004 0.000 0.193 326 D C 1.423 177.662 176.300 -0.101 0.000 0.998 326 D CA 1.912 55.864 54.000 -0.081 0.000 0.836 326 D CB -0.146 40.598 40.800 -0.094 0.000 0.951 326 D HN 0.878 nan 8.370 nan 0.000 0.449 327 D N 0.188 120.522 120.400 -0.110 0.000 2.183 327 D HA -0.099 4.539 4.640 -0.004 0.000 0.203 327 D C 2.068 178.252 176.300 -0.194 0.000 0.969 327 D CA 0.439 54.361 54.000 -0.131 0.000 0.842 327 D CB -0.649 40.087 40.800 -0.106 0.000 0.957 327 D HN 0.115 nan 8.370 nan 0.000 0.484 328 V N 0.441 120.201 119.914 -0.256 0.000 2.427 328 V HA -0.166 3.952 4.120 -0.004 0.000 0.248 328 V C 2.486 178.315 176.094 -0.442 0.000 1.051 328 V CA 1.194 63.227 62.300 -0.444 0.000 1.048 328 V CB -0.631 30.724 31.823 -0.780 0.000 0.666 328 V HN 0.183 nan 8.190 nan 0.000 0.456 329 L N 1.268 122.330 121.223 -0.269 0.000 2.012 329 L HA -0.151 4.186 4.340 -0.004 0.000 0.210 329 L C 2.486 179.230 176.870 -0.209 0.000 1.073 329 L CA 2.475 57.227 54.840 -0.145 0.000 0.748 329 L CB -1.040 41.011 42.059 -0.013 0.000 0.891 329 L HN 0.232 nan 8.230 nan 0.000 0.431 330 A N -1.795 120.911 122.820 -0.190 0.000 1.940 330 A HA -0.220 4.098 4.320 -0.004 0.000 0.219 330 A C 2.254 179.695 177.584 -0.238 0.000 1.176 330 A CA 2.357 54.284 52.037 -0.184 0.000 0.631 330 A CB -1.193 17.722 19.000 -0.142 0.000 0.814 330 A HN 0.546 nan 8.150 nan 0.000 0.446 331 T N -0.234 114.142 114.554 -0.296 0.000 2.777 331 T HA -0.117 4.231 4.350 -0.004 0.000 0.266 331 T C 1.941 176.371 174.700 -0.449 0.000 1.040 331 T CA 1.721 63.613 62.100 -0.347 0.000 1.141 331 T CB -0.287 68.349 68.868 -0.386 0.000 0.868 331 T HN 0.437 nan 8.240 nan 0.000 0.444 332 M N 0.501 119.766 119.600 -0.558 0.000 2.080 332 M HA -0.045 4.432 4.480 -0.004 0.000 0.260 332 M C 2.150 178.071 176.300 -0.631 0.000 1.068 332 M CA 1.663 56.632 55.300 -0.552 0.000 1.109 332 M CB -0.568 31.762 32.600 -0.450 0.000 1.342 332 M HN 0.173 nan 8.290 nan 0.000 0.405 333 L N -0.410 120.454 121.223 -0.599 0.000 2.046 333 L HA -0.234 4.104 4.340 -0.004 0.000 0.208 333 L C 2.523 179.179 176.870 -0.358 0.000 1.077 333 L CA 1.323 55.839 54.840 -0.540 0.000 0.747 333 L CB -0.646 41.221 42.059 -0.320 0.000 0.896 333 L HN 0.305 nan 8.230 nan 0.000 0.432 334 K N 0.485 120.719 120.400 -0.276 0.000 2.032 334 K HA -0.220 4.098 4.320 -0.004 0.000 0.209 334 K C 1.937 178.415 176.600 -0.203 0.000 1.048 334 K CA 1.667 57.836 56.287 -0.196 0.000 0.927 334 K CB 0.004 32.409 32.500 -0.159 0.000 0.712 334 K HN 0.311 nan 8.250 nan 0.000 0.441 335 E N -0.190 119.872 120.200 -0.230 0.000 2.106 335 E HA -0.162 4.186 4.350 -0.004 0.000 0.192 335 E C 1.974 178.410 176.600 -0.273 0.000 0.984 335 E CA 0.866 57.153 56.400 -0.187 0.000 0.806 335 E CB -0.076 29.556 29.700 -0.112 0.000 0.750 335 E HN 0.456 nan 8.360 nan 0.000 0.458 336 A N 1.655 124.222 122.820 -0.421 0.000 1.877 336 A HA -0.138 4.180 4.320 -0.004 0.000 0.216 336 A C 2.425 179.435 177.584 -0.956 0.000 1.186 336 A CA 1.746 53.357 52.037 -0.710 0.000 0.620 336 A CB -0.724 17.858 19.000 -0.696 0.000 0.822 336 A HN 0.295 nan 8.150 nan 0.000 0.443 337 A N -0.143 122.362 122.820 -0.526 0.000 1.908 337 A HA 0.105 4.423 4.320 -0.004 0.000 0.218 337 A C 2.516 180.055 177.584 -0.075 0.000 1.181 337 A CA 2.329 54.243 52.037 -0.205 0.000 0.627 337 A CB -1.072 17.908 19.000 -0.034 0.000 0.818 337 A HN 1.122 nan 8.150 nan 0.000 0.445 338 A N -0.530 122.225 122.820 -0.110 0.000 1.933 338 A HA -0.135 4.183 4.320 -0.004 0.000 0.218 338 A C 1.983 179.560 177.584 -0.012 0.000 1.175 338 A CA 2.145 54.162 52.037 -0.033 0.000 0.628 338 A CB -0.420 18.551 19.000 -0.048 0.000 0.814 338 A HN 0.540 nan 8.150 nan 0.000 0.444 339 E N -0.340 119.807 120.200 -0.089 0.000 2.107 339 E HA -0.064 4.284 4.350 -0.004 0.000 0.191 339 E C 1.612 178.293 176.600 0.135 0.000 0.982 339 E CA 1.124 57.514 56.400 -0.016 0.000 0.809 339 E CB -0.506 29.153 29.700 -0.067 0.000 0.756 339 E HN 0.695 nan 8.360 nan 0.000 0.459 340 F N 0.618 120.544 119.950 -0.040 0.000 2.134 340 F HA -0.167 4.357 4.527 -0.004 0.000 0.299 340 F C 1.868 177.671 175.800 0.004 0.000 1.097 340 F CA 0.543 58.452 58.000 -0.150 0.000 1.264 340 F CB -0.070 38.663 39.000 -0.444 0.000 1.001 340 F HN 0.065 nan 8.300 nan 0.000 0.479 341 D N 0.074 120.679 120.400 0.342 0.000 2.144 341 D HA -0.159 4.478 4.640 -0.004 0.000 0.199 341 D C 2.106 178.516 176.300 0.184 0.000 0.984 341 D CA 0.869 55.052 54.000 0.305 0.000 0.834 341 D CB -0.461 40.468 40.800 0.216 0.000 0.955 341 D HN 0.198 nan 8.370 nan 0.000 0.465 342 R N 0.262 120.842 120.500 0.133 0.000 2.061 342 R HA -0.030 4.308 4.340 -0.004 0.000 0.230 342 R C 2.515 178.870 176.300 0.091 0.000 1.140 342 R CA 0.705 56.859 56.100 0.091 0.000 0.940 342 R CB -0.392 29.946 30.300 0.063 0.000 0.839 342 R HN 0.142 nan 8.270 nan 0.000 0.429 343 L N 0.458 121.741 121.223 0.100 0.000 2.079 343 L HA -0.200 4.138 4.340 -0.004 0.000 0.210 343 L C 2.439 179.353 176.870 0.073 0.000 1.081 343 L CA 0.833 55.718 54.840 0.075 0.000 0.752 343 L CB -0.304 41.797 42.059 0.070 0.000 0.896 343 L HN 0.258 nan 8.230 nan 0.000 0.433 344 I N -0.290 120.343 120.570 0.105 0.000 2.567 344 I HA -0.262 3.906 4.170 -0.004 0.000 0.257 344 I C 2.172 178.355 176.117 0.111 0.000 1.184 344 I CA 1.587 62.962 61.300 0.126 0.000 1.451 344 I CB -0.143 38.000 38.000 0.239 0.000 1.089 344 I HN 0.102 nan 8.210 nan 0.000 0.441 345 K N -0.132 120.327 120.400 0.099 0.000 2.379 345 K HA 0.179 4.497 4.320 -0.004 0.000 0.194 345 K C 0.082 176.718 176.600 0.060 0.000 1.031 345 K CA 0.184 56.518 56.287 0.078 0.000 1.037 345 K CB 0.380 32.924 32.500 0.073 0.000 0.824 345 K HN 0.121 nan 8.250 nan 0.000 0.516 346 I N 2.564 123.167 120.570 0.055 0.000 2.243 346 I HA 0.115 4.283 4.170 -0.004 0.000 0.297 346 I C -0.719 175.423 176.117 0.042 0.000 1.161 346 I CA -0.026 61.299 61.300 0.041 0.000 1.298 346 I CB -0.982 37.036 38.000 0.031 0.000 1.475 346 I HN 0.079 nan 8.210 nan 0.000 0.561 347 N N 3.593 122.321 118.700 0.047 0.000 2.777 347 N HA 0.170 4.908 4.740 -0.004 0.000 0.260 347 N C 0.302 175.847 175.510 0.057 0.000 1.113 347 N CA -0.252 52.832 53.050 0.056 0.000 0.996 347 N CB 1.393 39.920 38.487 0.067 0.000 1.584 347 N HN 0.152 nan 8.380 nan 0.000 0.573 348 D N 1.950 122.387 120.400 0.061 0.000 2.133 348 D HA -0.061 4.576 4.640 -0.004 0.000 0.195 348 D C 1.693 178.031 176.300 0.063 0.000 0.997 348 D CA 1.779 55.815 54.000 0.061 0.000 0.840 348 D CB -0.187 40.656 40.800 0.071 0.000 0.947 348 D HN 0.743 nan 8.370 nan 0.000 0.452 349 G N -0.923 107.922 108.800 0.074 0.000 2.708 349 G HA2 0.315 4.273 3.960 -0.004 0.000 0.210 349 G HA3 0.315 4.273 3.960 -0.004 0.000 0.210 349 G C 0.691 175.624 174.900 0.055 0.000 1.141 349 G CA 0.651 45.790 45.100 0.065 0.000 0.788 349 G HN 0.600 nan 8.290 nan 0.000 0.531 350 G N -1.834 106.999 108.800 0.055 0.000 2.539 350 G HA2 0.458 4.416 3.960 -0.004 0.000 0.686 350 G HA3 0.458 4.416 3.960 -0.004 0.000 0.686 350 G C -0.126 174.809 174.900 0.059 0.000 1.258 350 G CA -0.420 44.710 45.100 0.051 0.000 0.846 350 G HN 1.218 nan 8.290 nan 0.000 0.647 351 A N 0.572 123.427 122.820 0.058 0.000 2.511 351 A HA 0.592 4.910 4.320 -0.004 0.000 0.242 351 A C 0.782 178.414 177.584 0.081 0.000 1.069 351 A CA 0.505 52.584 52.037 0.070 0.000 0.763 351 A CB 0.215 19.256 19.000 0.068 0.000 1.001 351 A HN 1.398 nan 8.150 nan 0.000 0.498 352 L N 1.630 122.911 121.223 0.098 0.000 2.567 352 L HA 0.575 4.913 4.340 -0.004 0.000 0.238 352 L C 1.082 178.041 176.870 0.148 0.000 1.168 352 L CA 0.739 55.650 54.840 0.119 0.000 0.817 352 L CB 1.015 43.144 42.059 0.116 0.000 1.409 352 L HN 0.912 nan 8.230 nan 0.000 0.502 353 S N -1.180 114.632 115.700 0.188 0.000 2.595 353 S HA 0.791 5.259 4.470 -0.004 0.000 0.281 353 S C -1.246 173.535 174.600 0.302 0.000 1.117 353 S CA -0.712 57.613 58.200 0.209 0.000 0.873 353 S CB 1.760 65.044 63.200 0.141 0.000 1.108 353 S HN 0.547 nan 8.310 nan 0.000 0.477 354 Y N -0.759 119.612 120.300 0.118 0.000 2.562 354 Y HA 0.813 5.361 4.550 -0.003 0.000 0.345 354 Y C -1.001 174.954 175.900 0.092 0.000 1.045 354 Y CA -0.939 57.206 58.100 0.074 0.000 1.028 354 Y CB 1.321 39.781 38.460 0.000 0.000 1.297 354 Y HN 0.950 nan 8.280 nan 0.000 0.463 355 E N 1.754 121.987 120.200 0.055 0.000 2.312 355 E HA 0.661 5.009 4.350 -0.004 0.000 0.267 355 E C -1.538 175.106 176.600 0.073 0.000 0.894 355 E CA -1.157 55.231 56.400 -0.020 0.000 0.773 355 E CB 2.340 32.075 29.700 0.059 0.000 1.241 355 E HN 0.583 nan 8.360 nan 0.000 0.432 356 S N 0.732 116.466 115.700 0.057 0.000 2.526 356 S HA 0.276 4.744 4.470 -0.004 0.000 0.293 356 S C -1.309 173.336 174.600 0.074 0.000 1.092 356 S CA -0.685 57.579 58.200 0.106 0.000 0.980 356 S CB 1.450 64.767 63.200 0.195 0.000 1.048 356 S HN 0.586 nan 8.310 nan 0.000 0.483 357 E N 2.594 122.839 120.200 0.074 0.000 2.199 357 E HA 0.376 4.724 4.350 -0.004 0.000 0.265 357 E C -1.098 175.565 176.600 0.104 0.000 0.882 357 E CA -0.547 55.898 56.400 0.076 0.000 0.759 357 E CB 1.346 31.085 29.700 0.065 0.000 1.148 357 E HN 0.561 nan 8.360 nan 0.000 0.412 358 T N 5.360 119.977 114.554 0.105 0.000 2.814 358 T HA 0.161 4.508 4.350 -0.004 0.000 0.297 358 T C 1.222 176.008 174.700 0.142 0.000 0.956 358 T CA -0.018 62.159 62.100 0.129 0.000 1.123 358 T CB 0.517 69.442 68.868 0.096 0.000 0.902 358 T HN 0.494 nan 8.240 nan 0.000 0.528 359 L N 1.931 123.279 121.223 0.209 0.000 2.357 359 L HA 0.317 4.655 4.340 -0.004 0.000 0.211 359 L C 1.022 178.017 176.870 0.208 0.000 1.075 359 L CA 0.382 55.368 54.840 0.245 0.000 0.830 359 L CB 0.215 42.486 42.059 0.354 0.000 0.996 359 L HN 0.588 nan 8.230 nan 0.000 0.467 360 Q N -0.045 119.855 119.800 0.167 0.000 2.468 360 Q HA 0.371 4.709 4.340 -0.004 0.000 0.263 360 Q C -1.995 173.955 176.000 -0.083 0.000 0.979 360 Q CA -0.327 55.459 55.803 -0.029 0.000 0.932 360 Q CB 2.711 31.298 28.738 -0.251 0.000 1.462 360 Q HN -0.159 nan 8.270 nan 0.000 0.403 361 V N 2.532 122.359 119.914 -0.144 0.000 2.378 361 V HA 0.561 4.678 4.120 -0.004 0.000 0.288 361 V C -0.609 175.295 176.094 -0.316 0.000 1.016 361 V CA -0.439 61.754 62.300 -0.177 0.000 0.840 361 V CB 1.554 33.317 31.823 -0.101 0.000 0.994 361 V HN 0.671 nan 8.190 nan 0.000 0.431 362 S N 7.162 122.567 115.700 -0.491 0.000 2.542 362 S HA 0.548 5.016 4.470 -0.004 0.000 0.245 362 S C -2.535 171.788 174.600 -0.461 0.000 1.325 362 S CA -1.304 56.517 58.200 -0.631 0.000 1.176 362 S CB 1.023 63.441 63.200 -1.304 0.000 1.045 362 S HN 0.527 nan 8.310 nan 0.000 0.481 363 P HA 0.221 nan 4.420 nan 0.000 0.271 363 P C -0.496 176.682 177.300 -0.204 0.000 1.233 363 P CA -0.255 62.719 63.100 -0.208 0.000 0.789 363 P CB 0.380 31.979 31.700 -0.168 0.000 0.951 364 A N 1.496 124.215 122.820 -0.169 0.000 2.531 364 A HA 0.288 4.606 4.320 -0.004 0.000 0.236 364 A C -0.189 177.271 177.584 -0.206 0.000 1.062 364 A CA 0.211 52.141 52.037 -0.179 0.000 0.760 364 A CB -0.338 18.554 19.000 -0.181 0.000 0.995 364 A HN 0.360 nan 8.150 nan 0.000 0.501 365 V N 3.365 123.124 119.914 -0.257 0.000 2.487 365 V HA 0.241 4.359 4.120 -0.004 0.000 0.298 365 V C -0.202 175.645 176.094 -0.412 0.000 1.028 365 V CA -0.685 61.423 62.300 -0.320 0.000 0.860 365 V CB 1.704 33.303 31.823 -0.373 0.000 0.991 365 V HN 0.979 nan 8.190 nan 0.000 0.427 366 N N 3.835 122.353 118.700 -0.303 0.000 2.426 366 N HA 0.577 5.315 4.740 -0.004 0.000 0.275 366 N C -0.807 174.593 175.510 -0.183 0.000 1.019 366 N CA -0.486 52.405 53.050 -0.264 0.000 0.941 366 N CB 1.028 39.420 38.487 -0.158 0.000 1.123 366 N HN 0.423 nan 8.380 nan 0.000 0.486 367 F N 0.900 120.815 119.950 -0.057 0.000 2.399 367 F HA 0.145 4.670 4.527 -0.003 0.000 0.313 367 F C 1.332 177.107 175.800 -0.042 0.000 1.202 367 F CA -0.323 57.648 58.000 -0.048 0.000 1.192 367 F CB 0.340 39.306 39.000 -0.057 0.000 1.256 367 F HN 0.378 nan 8.300 nan 0.000 0.558 368 H N 2.025 121.180 119.070 0.142 0.000 2.610 368 H HA 0.062 4.616 4.556 -0.003 0.000 0.336 368 H C 0.901 176.239 175.328 0.016 0.000 1.087 368 H CA 0.043 56.111 56.048 0.033 0.000 1.405 368 H CB 1.138 30.887 29.762 -0.021 0.000 1.460 368 H HN 0.574 nan 8.280 nan 0.000 0.538 369 E N 3.574 123.807 120.200 0.056 0.000 2.204 369 E HA -0.116 4.232 4.350 -0.004 0.000 0.195 369 E C 2.160 178.870 176.600 0.183 0.000 0.990 369 E CA 0.545 57.007 56.400 0.103 0.000 0.821 369 E CB 0.192 29.903 29.700 0.017 0.000 0.750 369 E HN 0.463 nan 8.360 nan 0.000 0.477 370 V N 0.413 120.542 119.914 0.358 0.000 2.287 370 V HA -0.304 3.814 4.120 -0.004 0.000 0.248 370 V C 2.438 178.586 176.094 0.089 0.000 1.053 370 V CA 1.734 64.112 62.300 0.130 0.000 1.027 370 V CB -0.399 31.424 31.823 0.001 0.000 0.646 370 V HN 0.341 nan 8.190 nan 0.000 0.447 371 C N -0.725 118.591 119.300 0.027 0.000 2.475 371 C HA 0.068 4.526 4.460 -0.004 0.000 0.279 371 C C 2.516 177.562 174.990 0.094 0.000 1.322 371 C CA 0.181 59.175 59.018 -0.040 0.000 1.734 371 C CB -0.774 26.673 27.740 -0.489 0.000 2.005 371 C HN 0.517 nan 8.230 nan 0.000 0.495 372 I N 0.823 121.433 120.570 0.067 0.000 2.226 372 I HA -0.188 3.980 4.170 -0.004 0.000 0.245 372 I C 2.718 178.892 176.117 0.095 0.000 1.100 372 I CA 1.348 62.693 61.300 0.075 0.000 1.374 372 I CB -0.517 37.530 38.000 0.080 0.000 1.057 372 I HN 0.303 nan 8.210 nan 0.000 0.413 373 E N 0.494 120.755 120.200 0.102 0.000 2.038 373 E HA -0.238 4.110 4.350 -0.004 0.000 0.195 373 E C 2.399 179.068 176.600 0.114 0.000 1.000 373 E CA 1.585 58.046 56.400 0.103 0.000 0.803 373 E CB -0.474 29.271 29.700 0.075 0.000 0.750 373 E HN 0.520 nan 8.360 nan 0.000 0.448 374 C N 0.100 119.489 119.300 0.148 0.000 2.413 374 C HA -0.103 4.355 4.460 -0.004 0.000 0.276 374 C C 2.870 177.920 174.990 0.100 0.000 1.248 374 C CA 0.601 59.715 59.018 0.160 0.000 1.742 374 C CB -0.955 26.961 27.740 0.294 0.000 2.017 374 C HN 0.210 nan 8.230 nan 0.000 0.481 375 V N 0.677 120.665 119.914 0.124 0.000 2.358 375 V HA -0.177 3.941 4.120 -0.004 0.000 0.246 375 V C 2.459 178.535 176.094 -0.030 0.000 1.047 375 V CA 2.302 64.624 62.300 0.037 0.000 1.035 375 V CB -0.857 30.997 31.823 0.052 0.000 0.658 375 V HN 0.549 nan 8.190 nan 0.000 0.452 376 S N -0.125 115.575 115.700 0.001 0.000 2.359 376 S HA -0.244 4.224 4.470 -0.004 0.000 0.224 376 S C 2.107 176.738 174.600 0.052 0.000 1.035 376 S CA 1.770 59.955 58.200 -0.025 0.000 1.018 376 S CB -0.353 62.950 63.200 0.171 0.000 0.876 376 S HN 0.530 nan 8.310 nan 0.000 0.448 377 R N 0.761 121.338 120.500 0.128 0.000 2.096 377 R HA -0.039 4.299 4.340 -0.004 0.000 0.235 377 R C 2.759 179.111 176.300 0.087 0.000 1.127 377 R CA 1.381 57.571 56.100 0.149 0.000 0.968 377 R CB -0.523 29.847 30.300 0.115 0.000 0.861 377 R HN 0.371 nan 8.270 nan 0.000 0.440 378 S N 0.437 116.152 115.700 0.024 0.000 2.368 378 S HA -0.135 4.333 4.470 -0.004 0.000 0.225 378 S C 2.061 176.666 174.600 0.007 0.000 1.030 378 S CA 1.224 59.420 58.200 -0.006 0.000 0.999 378 S CB -0.119 63.050 63.200 -0.051 0.000 0.844 378 S HN 0.422 nan 8.310 nan 0.000 0.459 379 A N 0.518 123.303 122.820 -0.059 0.000 1.858 379 A HA 0.080 4.398 4.320 -0.004 0.000 0.216 379 A C 1.934 179.514 177.584 -0.008 0.000 1.190 379 A CA 1.484 53.471 52.037 -0.082 0.000 0.617 379 A CB -1.140 17.627 19.000 -0.388 0.000 0.827 379 A HN 0.660 nan 8.150 nan 0.000 0.443 380 F N -0.099 119.921 119.950 0.116 0.000 2.407 380 F HA 0.018 4.543 4.527 -0.004 0.000 0.299 380 F C 2.599 178.436 175.800 0.063 0.000 1.097 380 F CA 0.477 58.534 58.000 0.095 0.000 1.422 380 F CB 0.013 39.051 39.000 0.063 0.000 1.067 380 F HN 0.272 nan 8.300 nan 0.000 0.539 381 A N -0.594 122.339 122.820 0.188 0.000 2.119 381 A HA -0.099 4.219 4.320 -0.004 0.000 0.216 381 A C 1.881 179.470 177.584 0.009 0.000 1.152 381 A CA 1.082 53.172 52.037 0.088 0.000 0.708 381 A CB -0.276 18.756 19.000 0.054 0.000 0.805 381 A HN 0.456 nan 8.150 nan 0.000 0.460 382 Q N -2.519 117.270 119.800 -0.017 0.000 2.211 382 Q HA 0.354 4.691 4.340 -0.004 0.000 0.242 382 Q C -1.059 174.597 176.000 -0.573 0.000 0.825 382 Q CA -0.037 55.603 55.803 -0.271 0.000 0.951 382 Q CB 0.940 29.491 28.738 -0.311 0.000 1.130 382 Q HN 0.580 nan 8.270 nan 0.000 0.496 383 F N 0.400 120.366 119.950 0.027 0.000 2.613 383 F HA 0.395 4.920 4.527 -0.003 0.000 0.314 383 F C -0.314 175.546 175.800 0.100 0.000 1.075 383 F CA -1.235 56.787 58.000 0.038 0.000 0.945 383 F CB 1.405 40.405 39.000 -0.000 0.000 1.310 383 F HN -0.384 nan 8.300 nan 0.000 0.467 384 K N 1.187 121.756 120.400 0.282 0.000 2.295 384 K HA 0.121 4.438 4.320 -0.004 0.000 0.270 384 K C 0.970 177.728 176.600 0.263 0.000 1.011 384 K CA -0.525 55.889 56.287 0.211 0.000 0.953 384 K CB 0.959 33.544 32.500 0.141 0.000 0.956 384 K HN 0.607 nan 8.250 nan 0.000 0.477 385 K N 1.924 122.465 120.400 0.234 0.000 2.089 385 K HA -0.265 4.053 4.320 -0.004 0.000 0.210 385 K C 0.605 177.337 176.600 0.220 0.000 1.048 385 K CA 2.173 58.619 56.287 0.264 0.000 0.926 385 K CB -0.015 32.524 32.500 0.065 0.000 0.714 385 K HN 0.539 nan 8.250 nan 0.000 0.448 386 D N -0.123 120.359 120.400 0.137 0.000 2.348 386 D HA -0.070 4.568 4.640 -0.004 0.000 0.216 386 D C 1.439 177.787 176.300 0.080 0.000 0.970 386 D CA 0.585 54.641 54.000 0.093 0.000 0.889 386 D CB 0.303 41.143 40.800 0.066 0.000 0.912 386 D HN 0.182 nan 8.370 nan 0.000 0.524 387 Q N -0.134 119.726 119.800 0.099 0.000 2.319 387 Q HA 0.133 4.471 4.340 -0.004 0.000 0.202 387 Q C -0.537 175.436 176.000 -0.045 0.000 0.896 387 Q CA 0.196 56.022 55.803 0.038 0.000 0.942 387 Q CB 1.472 30.264 28.738 0.091 0.000 1.083 387 Q HN 0.141 nan 8.270 nan 0.000 0.510 388 V N 0.879 120.802 119.914 0.016 0.000 2.604 388 V HA 0.530 4.648 4.120 -0.004 0.000 0.305 388 V C -0.220 175.883 176.094 0.015 0.000 1.043 388 V CA -0.848 61.416 62.300 -0.059 0.000 0.888 388 V CB 2.677 34.414 31.823 -0.143 0.000 0.995 388 V HN 0.020 nan 8.190 nan 0.000 0.429 389 R N 2.702 123.183 120.500 -0.032 0.000 2.604 389 R HA 0.426 4.764 4.340 -0.004 0.000 0.281 389 R C -1.105 175.192 176.300 -0.006 0.000 1.020 389 R CA -0.647 55.457 56.100 0.007 0.000 0.899 389 R CB 2.230 32.526 30.300 -0.007 0.000 1.205 389 R HN 0.827 nan 8.270 nan 0.000 0.450 390 Q N 3.118 122.935 119.800 0.029 0.000 2.314 390 Q HA 0.349 4.687 4.340 -0.004 0.000 0.258 390 Q C -0.374 175.632 176.000 0.010 0.000 0.954 390 Q CA 0.202 56.021 55.803 0.027 0.000 0.890 390 Q CB 1.463 30.241 28.738 0.065 0.000 1.210 390 Q HN 0.489 nan 8.270 nan 0.000 0.410 391 I N 2.123 122.690 120.570 -0.004 0.000 2.827 391 I HA 0.421 4.589 4.170 -0.004 0.000 0.298 391 I C -1.533 174.597 176.117 0.022 0.000 1.235 391 I CA -0.809 60.461 61.300 -0.050 0.000 1.021 391 I CB 1.575 39.552 38.000 -0.039 0.000 1.259 391 I HN 0.727 nan 8.210 nan 0.000 0.427 392 W N 4.129 125.438 121.300 0.015 0.000 2.578 392 W HA 0.637 5.294 4.660 -0.004 0.000 0.353 392 W C -0.850 175.732 176.519 0.105 0.000 1.088 392 W CA -1.082 56.264 57.345 0.001 0.000 1.235 392 W CB 0.962 30.407 29.460 -0.025 0.000 1.362 392 W HN 0.478 nan 8.180 nan 0.000 0.592 393 S N 0.512 116.506 115.700 0.489 0.000 2.489 393 S HA 0.387 4.855 4.470 -0.004 0.000 0.277 393 S C 1.030 175.958 174.600 0.547 0.000 1.230 393 S CA 0.218 58.747 58.200 0.549 0.000 1.053 393 S CB 0.908 64.468 63.200 0.600 0.000 0.955 393 S HN 0.681 nan 8.310 nan 0.000 0.488 394 G N 3.260 112.278 108.800 0.363 0.000 2.551 394 G HA2 0.355 4.313 3.960 -0.004 0.000 0.216 394 G HA3 0.355 4.313 3.960 -0.004 0.000 0.216 394 G C 0.450 175.429 174.900 0.131 0.000 1.137 394 G CA 0.434 45.710 45.100 0.293 0.000 0.798 394 G HN 0.965 nan 8.290 nan 0.000 0.536 395 A N -0.060 122.805 122.820 0.076 0.000 2.295 395 A HA 0.721 5.039 4.320 -0.004 0.000 0.318 395 A C 0.684 178.126 177.584 -0.237 0.000 1.134 395 A CA 0.098 52.036 52.037 -0.164 0.000 0.827 395 A CB 0.845 19.684 19.000 -0.268 0.000 1.136 395 A HN 0.480 nan 8.150 nan 0.000 0.493 396 G N 0.583 109.195 108.800 -0.314 0.000 2.467 396 G HA2 0.529 4.487 3.960 -0.004 0.000 0.257 396 G HA3 0.529 4.487 3.960 -0.004 0.000 0.257 396 G C -0.333 174.311 174.900 -0.428 0.000 1.227 396 G CA -0.149 44.902 45.100 -0.081 0.000 0.835 396 G HN 0.762 nan 8.290 nan 0.000 0.556 397 H N 0.119 119.256 119.070 0.111 0.000 2.946 397 H HA 0.205 4.759 4.556 -0.004 0.000 0.365 397 H C 0.135 175.474 175.328 0.019 0.000 1.197 397 H CA -0.706 55.393 56.048 0.086 0.000 1.131 397 H CB 2.305 32.145 29.762 0.130 0.000 1.849 397 H HN 0.465 nan 8.280 nan 0.000 0.555 398 D N 0.423 120.884 120.400 0.101 0.000 2.221 398 D HA -0.109 4.529 4.640 -0.004 0.000 0.204 398 D C 1.490 177.635 176.300 -0.258 0.000 0.982 398 D CA 1.113 54.966 54.000 -0.245 0.000 0.857 398 D CB 0.119 40.627 40.800 -0.486 0.000 0.934 398 D HN 0.297 nan 8.370 nan 0.000 0.475 399 S N 0.068 115.795 115.700 0.046 0.000 2.419 399 S HA -0.149 4.319 4.470 -0.004 0.000 0.235 399 S C 2.188 176.923 174.600 0.226 0.000 1.019 399 S CA 0.456 58.727 58.200 0.119 0.000 0.982 399 S CB -0.199 63.080 63.200 0.131 0.000 0.789 399 S HN 0.409 nan 8.310 nan 0.000 0.490 400 C N 1.374 120.784 119.300 0.184 0.000 2.422 400 C HA -0.030 4.428 4.460 -0.004 0.000 0.279 400 C C 2.670 177.636 174.990 -0.040 0.000 1.305 400 C CA 0.379 59.441 59.018 0.073 0.000 1.757 400 C CB -0.989 26.756 27.740 0.008 0.000 1.962 400 C HN 0.561 nan 8.230 nan 0.000 0.499 401 Q N 0.299 120.034 119.800 -0.109 0.000 2.302 401 Q HA -0.040 4.297 4.340 -0.004 0.000 0.202 401 Q C 2.273 178.229 176.000 -0.073 0.000 0.936 401 Q CA 1.793 57.519 55.803 -0.129 0.000 0.886 401 Q CB -0.833 27.794 28.738 -0.185 0.000 0.986 401 Q HN 0.867 nan 8.270 nan 0.000 0.487 402 T N -1.651 112.824 114.554 -0.132 0.000 3.014 402 T HA 0.166 4.513 4.350 -0.004 0.000 0.263 402 T C 2.014 176.731 174.700 0.029 0.000 1.078 402 T CA 0.803 62.899 62.100 -0.006 0.000 1.135 402 T CB -0.113 68.604 68.868 -0.252 0.000 0.895 402 T HN 0.161 nan 8.240 nan 0.000 0.480 403 A N 3.120 125.948 122.820 0.013 0.000 1.917 403 A HA 0.027 4.345 4.320 -0.004 0.000 0.219 403 A C 0.366 177.913 177.584 -0.062 0.000 1.182 403 A CA 1.334 53.405 52.037 0.056 0.000 0.633 403 A CB -1.703 17.413 19.000 0.194 0.000 0.819 403 A HN 0.508 nan 8.150 nan 0.000 0.448 404 P HA -0.071 nan 4.420 nan 0.000 0.230 404 P C 0.701 177.726 177.300 -0.458 0.000 1.158 404 P CA 1.163 64.016 63.100 -0.413 0.000 0.769 404 P CB -0.017 31.292 31.700 -0.652 0.000 0.807 405 H N -2.068 116.933 119.070 -0.115 0.000 2.594 405 H HA 0.232 4.786 4.556 -0.003 0.000 0.274 405 H C 0.911 176.238 175.328 -0.002 0.000 0.982 405 H CA 0.483 56.428 56.048 -0.172 0.000 1.228 405 H CB 0.313 29.776 29.762 -0.497 0.000 1.447 405 H HN -0.025 nan 8.280 nan 0.000 0.485 406 V N -1.059 118.950 119.914 0.158 0.000 3.040 406 V HA 0.555 4.673 4.120 -0.004 0.000 0.312 406 V C -2.894 173.206 176.094 0.010 0.000 1.115 406 V CA -2.929 59.440 62.300 0.114 0.000 0.998 406 V CB 2.638 34.576 31.823 0.192 0.000 1.042 406 V HN -0.184 nan 8.190 nan 0.000 0.433 407 P HA 0.282 nan 4.420 nan 0.000 0.262 407 P C -0.265 176.867 177.300 -0.279 0.000 1.199 407 P CA 0.731 63.659 63.100 -0.286 0.000 0.763 407 P CB 0.271 31.642 31.700 -0.547 0.000 0.790 408 T N 0.598 115.039 114.554 -0.188 0.000 2.903 408 T HA 0.785 5.133 4.350 -0.004 0.000 0.299 408 T C -0.670 173.693 174.700 -0.560 0.000 1.093 408 T CA -0.463 61.406 62.100 -0.386 0.000 1.002 408 T CB 1.392 70.144 68.868 -0.194 0.000 1.127 408 T HN 0.365 nan 8.240 nan 0.000 0.488 409 S N 2.161 117.352 115.700 -0.848 0.000 2.661 409 S HA 0.791 5.259 4.470 -0.004 0.000 0.268 409 S C -1.370 172.765 174.600 -0.775 0.000 1.162 409 S CA -1.062 56.539 58.200 -0.999 0.000 0.817 409 S CB 1.221 64.173 63.200 -0.413 0.000 1.141 409 S HN 0.916 nan 8.310 nan 0.000 0.477 410 M N 0.711 119.960 119.600 -0.585 0.000 2.631 410 M HA 0.602 5.080 4.480 -0.004 0.000 0.288 410 M C -1.492 174.669 176.300 -0.232 0.000 1.260 410 M CA -0.626 54.460 55.300 -0.357 0.000 0.842 410 M CB 2.208 34.567 32.600 -0.401 0.000 1.743 410 M HN 0.646 nan 8.290 nan 0.000 0.461 411 I N 0.967 121.464 120.570 -0.121 0.000 2.465 411 I HA 0.488 4.656 4.170 -0.004 0.000 0.291 411 I C -1.304 174.892 176.117 0.132 0.000 1.014 411 I CA -0.321 60.946 61.300 -0.054 0.000 1.093 411 I CB 1.611 39.602 38.000 -0.016 0.000 1.267 411 I HN 0.528 nan 8.210 nan 0.000 0.431 412 F N 5.904 125.828 119.950 -0.043 0.000 2.458 412 F HA 0.641 5.166 4.527 -0.004 0.000 0.330 412 F C 0.286 176.040 175.800 -0.076 0.000 1.082 412 F CA -1.120 56.860 58.000 -0.033 0.000 0.995 412 F CB 2.099 41.084 39.000 -0.026 0.000 1.170 412 F HN 0.336 nan 8.300 nan 0.000 0.478 413 I N 0.354 120.981 120.570 0.095 0.000 2.846 413 I HA 0.621 4.789 4.170 -0.004 0.000 0.307 413 I C -2.920 173.141 176.117 -0.094 0.000 1.053 413 I CA -3.038 58.238 61.300 -0.039 0.000 1.050 413 I CB 1.791 39.747 38.000 -0.074 0.000 1.239 413 I HN 0.183 nan 8.210 nan 0.000 0.439 414 P HA 0.138 nan 4.420 nan 0.000 0.269 414 P C -0.932 176.270 177.300 -0.164 0.000 1.215 414 P CA -0.077 62.950 63.100 -0.123 0.000 0.780 414 P CB 0.672 32.309 31.700 -0.105 0.000 0.898 415 S N 1.788 117.400 115.700 -0.146 0.000 2.478 415 S HA 0.228 4.696 4.470 -0.004 0.000 0.312 415 S C -0.240 174.311 174.600 -0.083 0.000 1.094 415 S CA -0.771 57.343 58.200 -0.143 0.000 1.081 415 S CB 0.632 63.751 63.200 -0.135 0.000 1.007 415 S HN 0.254 nan 8.310 nan 0.000 0.475 416 K N 2.511 122.885 120.400 -0.043 0.000 2.453 416 K HA -0.043 4.275 4.320 -0.004 0.000 0.280 416 K C -0.157 176.447 176.600 0.006 0.000 1.045 416 K CA 0.747 57.051 56.287 0.028 0.000 1.059 416 K CB -0.017 32.579 32.500 0.160 0.000 0.901 416 K HN 0.677 nan 8.250 nan 0.000 0.475 417 D N 2.708 123.101 120.400 -0.012 0.000 3.059 417 D HA -0.206 4.432 4.640 -0.004 0.000 0.213 417 D C 0.620 176.898 176.300 -0.035 0.000 1.144 417 D CA 1.625 55.610 54.000 -0.025 0.000 0.975 417 D CB -1.267 39.519 40.800 -0.025 0.000 1.125 417 D HN 0.957 nan 8.370 nan 0.000 0.412 418 G N -0.306 108.467 108.800 -0.045 0.000 2.198 418 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.260 418 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.260 418 G C 0.018 174.886 174.900 -0.054 0.000 1.025 418 G CA 0.485 45.547 45.100 -0.063 0.000 0.769 418 G HN 0.546 nan 8.290 nan 0.000 0.507 419 L N 1.085 122.292 121.223 -0.028 0.000 2.276 419 L HA 0.831 5.169 4.340 -0.004 0.000 0.286 419 L C 0.214 177.090 176.870 0.010 0.000 1.061 419 L CA 0.211 55.049 54.840 -0.004 0.000 0.807 419 L CB 1.621 43.697 42.059 0.028 0.000 1.177 419 L HN 0.288 nan 8.230 nan 0.000 0.429 420 S N 3.061 118.760 115.700 -0.001 0.000 2.685 420 S HA 0.484 4.952 4.470 -0.004 0.000 0.282 420 S C -0.534 174.122 174.600 0.093 0.000 1.159 420 S CA -0.424 57.796 58.200 0.034 0.000 0.833 420 S CB 0.580 63.754 63.200 -0.043 0.000 1.151 420 S HN 0.851 nan 8.310 nan 0.000 0.485 421 H N 0.458 119.535 119.070 0.011 0.000 2.756 421 H HA -0.141 4.413 4.556 -0.004 0.000 0.315 421 H C -0.334 174.947 175.328 -0.078 0.000 1.210 421 H CA 0.868 56.901 56.048 -0.027 0.000 1.150 421 H CB -1.136 28.600 29.762 -0.043 0.000 1.463 421 H HN 0.461 nan 8.280 nan 0.000 0.427 422 N N -0.629 118.096 118.700 0.042 0.000 2.555 422 N HA 0.008 4.745 4.740 -0.004 0.000 0.265 422 N C 0.551 176.054 175.510 -0.011 0.000 1.135 422 N CA -0.531 52.474 53.050 -0.075 0.000 0.925 422 N CB 1.003 39.488 38.487 -0.004 0.000 1.662 422 N HN 0.105 nan 8.380 nan 0.000 0.489 423 Y N 1.045 121.257 120.300 -0.146 0.000 2.181 423 Y HA -0.244 4.304 4.550 -0.003 0.000 0.284 423 Y C 1.061 176.914 175.900 -0.078 0.000 1.179 423 Y CA 1.335 59.333 58.100 -0.171 0.000 1.179 423 Y CB -0.017 38.194 38.460 -0.416 0.000 0.973 423 Y HN 0.579 nan 8.280 nan 0.000 0.519 424 Y N 0.579 120.926 120.300 0.079 0.000 2.502 424 Y HA -0.010 4.538 4.550 -0.004 0.000 0.295 424 Y C 0.976 176.971 175.900 0.158 0.000 1.193 424 Y CA -0.425 57.653 58.100 -0.035 0.000 1.295 424 Y CB -0.234 38.065 38.460 -0.268 0.000 1.059 424 Y HN 0.077 nan 8.280 nan 0.000 0.514 425 E N 1.036 121.426 120.200 0.317 0.000 2.465 425 E HA -0.086 4.262 4.350 -0.004 0.000 0.260 425 E C -1.426 175.387 176.600 0.356 0.000 0.980 425 E CA 0.173 56.736 56.400 0.272 0.000 0.927 425 E CB 0.405 30.253 29.700 0.247 0.000 0.934 425 E HN 0.323 nan 8.360 nan 0.000 0.459 426 Y N 2.160 122.423 120.300 -0.061 0.000 2.482 426 Y HA 0.310 4.857 4.550 -0.004 0.000 0.334 426 Y C -1.504 174.098 175.900 -0.495 0.000 1.091 426 Y CA -0.555 57.367 58.100 -0.296 0.000 1.027 426 Y CB 1.979 40.423 38.460 -0.026 0.000 1.306 426 Y HN 0.428 nan 8.280 nan 0.000 0.446 427 S N 3.113 117.890 115.700 -1.539 0.000 2.538 427 S HA 0.516 4.984 4.470 -0.004 0.000 0.288 427 S C -0.998 172.780 174.600 -1.370 0.000 1.108 427 S CA -0.806 56.712 58.200 -1.138 0.000 0.971 427 S CB 1.407 64.141 63.200 -0.778 0.000 1.041 427 S HN 0.783 nan 8.310 nan 0.000 0.483 428 S N 2.813 117.995 115.700 -0.864 0.000 2.593 428 S HA 0.304 4.771 4.470 -0.004 0.000 0.269 428 S C -2.031 172.398 174.600 -0.285 0.000 1.334 428 S CA -0.819 57.072 58.200 -0.516 0.000 1.015 428 S CB 0.148 63.270 63.200 -0.129 0.000 0.912 428 S HN 0.363 nan 8.310 nan 0.000 0.541 429 P HA -0.147 nan 4.420 nan 0.000 0.216 429 P C 1.377 178.655 177.300 -0.036 0.000 1.150 429 P CA 1.337 64.402 63.100 -0.058 0.000 0.843 429 P CB 0.058 31.752 31.700 -0.011 0.000 0.787 430 E N -0.155 120.028 120.200 -0.028 0.000 2.107 430 E HA -0.181 4.166 4.350 -0.004 0.000 0.191 430 E C 1.771 178.374 176.600 0.005 0.000 0.982 430 E CA 0.874 57.278 56.400 0.007 0.000 0.809 430 E CB -0.110 29.603 29.700 0.021 0.000 0.756 430 E HN 0.292 nan 8.360 nan 0.000 0.459 431 E N 0.433 120.602 120.200 -0.053 0.000 2.110 431 E HA -0.169 4.179 4.350 -0.004 0.000 0.193 431 E C 2.165 178.731 176.600 -0.056 0.000 0.988 431 E CA 1.005 57.360 56.400 -0.074 0.000 0.804 431 E CB -0.036 29.577 29.700 -0.145 0.000 0.745 431 E HN 0.328 nan 8.360 nan 0.000 0.458 432 I N 0.947 121.475 120.570 -0.070 0.000 2.226 432 I HA -0.268 3.900 4.170 -0.004 0.000 0.245 432 I C 2.524 178.675 176.117 0.057 0.000 1.100 432 I CA 1.234 62.520 61.300 -0.023 0.000 1.374 432 I CB -0.081 37.898 38.000 -0.034 0.000 1.057 432 I HN 0.111 nan 8.210 nan 0.000 0.413 433 E N 0.849 121.090 120.200 0.068 0.000 2.107 433 E HA -0.181 4.166 4.350 -0.004 0.000 0.191 433 E C 1.866 178.581 176.600 0.193 0.000 0.982 433 E CA 1.003 57.490 56.400 0.145 0.000 0.809 433 E CB 0.039 29.802 29.700 0.105 0.000 0.756 433 E HN 0.481 nan 8.360 nan 0.000 0.459 434 N N -0.552 118.249 118.700 0.168 0.000 2.061 434 N HA -0.170 4.568 4.740 -0.004 0.000 0.193 434 N C 1.889 177.502 175.510 0.171 0.000 1.030 434 N CA 0.926 54.136 53.050 0.266 0.000 0.856 434 N CB -0.217 38.384 38.487 0.191 0.000 1.023 434 N HN 0.168 nan 8.380 nan 0.000 0.424 435 G N 0.461 109.311 108.800 0.082 0.000 2.402 435 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.216 435 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.216 435 G C 1.255 176.204 174.900 0.082 0.000 1.162 435 G CA 0.185 45.315 45.100 0.049 0.000 0.777 435 G HN 0.279 nan 8.290 nan 0.000 0.539 436 F N 1.681 121.627 119.950 -0.007 0.000 2.095 436 F HA 0.002 4.527 4.527 -0.004 0.000 0.298 436 F C 2.581 178.364 175.800 -0.029 0.000 1.104 436 F CA 1.773 59.757 58.000 -0.027 0.000 1.232 436 F CB -0.198 38.782 39.000 -0.032 0.000 0.987 436 F HN 0.053 nan 8.300 nan 0.000 0.475 437 K N -0.140 120.146 120.400 -0.189 0.000 2.057 437 K HA -0.130 4.188 4.320 -0.004 0.000 0.207 437 K C 2.009 178.488 176.600 -0.202 0.000 1.049 437 K CA 1.643 57.775 56.287 -0.259 0.000 0.931 437 K CB -0.462 32.012 32.500 -0.043 0.000 0.714 437 K HN 0.208 nan 8.250 nan 0.000 0.440 438 V N 1.365 121.242 119.914 -0.061 0.000 2.358 438 V HA -0.223 3.895 4.120 -0.004 0.000 0.246 438 V C 2.116 178.118 176.094 -0.153 0.000 1.047 438 V CA 1.397 63.665 62.300 -0.054 0.000 1.035 438 V CB -0.390 31.430 31.823 -0.006 0.000 0.658 438 V HN 0.267 nan 8.190 nan 0.000 0.452 439 L N 0.005 121.117 121.223 -0.185 0.000 2.017 439 L HA -0.136 4.202 4.340 -0.004 0.000 0.208 439 L C 2.240 178.914 176.870 -0.327 0.000 1.073 439 L CA 2.010 56.718 54.840 -0.219 0.000 0.745 439 L CB -0.723 41.257 42.059 -0.131 0.000 0.894 439 L HN 0.298 nan 8.230 nan 0.000 0.432 440 L N -0.384 120.552 121.223 -0.478 0.000 2.012 440 L HA -0.243 4.095 4.340 -0.004 0.000 0.210 440 L C 2.527 179.224 176.870 -0.288 0.000 1.073 440 L CA 2.277 56.822 54.840 -0.490 0.000 0.748 440 L CB -0.976 40.602 42.059 -0.802 0.000 0.891 440 L HN 0.523 nan 8.230 nan 0.000 0.431 441 Q N -0.448 119.200 119.800 -0.255 0.000 2.172 441 Q HA -0.023 4.314 4.340 -0.004 0.000 0.200 441 Q C 2.102 178.015 176.000 -0.145 0.000 0.964 441 Q CA 1.670 57.379 55.803 -0.157 0.000 0.855 441 Q CB -0.365 28.299 28.738 -0.123 0.000 0.918 441 Q HN 0.620 nan 8.270 nan 0.000 0.444 442 A N 0.149 122.836 122.820 -0.221 0.000 1.902 442 A HA -0.139 4.179 4.320 -0.004 0.000 0.217 442 A C 2.084 179.368 177.584 -0.499 0.000 1.181 442 A CA 1.421 53.267 52.037 -0.317 0.000 0.623 442 A CB -0.665 18.106 19.000 -0.382 0.000 0.818 442 A HN 0.466 nan 8.150 nan 0.000 0.443 443 I N -0.330 119.939 120.570 -0.501 0.000 2.252 443 I HA -0.241 3.926 4.170 -0.004 0.000 0.245 443 I C 2.289 178.417 176.117 0.018 0.000 1.102 443 I CA 1.181 62.289 61.300 -0.320 0.000 1.385 443 I CB -0.271 37.637 38.000 -0.153 0.000 1.064 443 I HN 0.315 nan 8.210 nan 0.000 0.414 444 I N 0.797 121.393 120.570 0.043 0.000 2.163 444 I HA -0.317 3.851 4.170 -0.004 0.000 0.243 444 I C 2.186 178.370 176.117 0.111 0.000 1.085 444 I CA 1.321 62.692 61.300 0.119 0.000 1.347 444 I CB -0.616 37.419 38.000 0.059 0.000 1.044 444 I HN 0.316 nan 8.210 nan 0.000 0.408 445 N N 0.429 119.167 118.700 0.064 0.000 2.104 445 N HA -0.258 4.480 4.740 -0.004 0.000 0.190 445 N C 1.787 177.409 175.510 0.187 0.000 1.024 445 N CA 1.522 54.634 53.050 0.104 0.000 0.853 445 N CB -0.605 37.927 38.487 0.074 0.000 1.008 445 N HN 0.401 nan 8.380 nan 0.000 0.424 446 Y N 1.283 121.639 120.300 0.093 0.000 2.220 446 Y HA -0.140 4.408 4.550 -0.003 0.000 0.291 446 Y C 2.160 178.210 175.900 0.251 0.000 1.129 446 Y CA 1.522 59.755 58.100 0.222 0.000 1.161 446 Y CB -0.429 38.211 38.460 0.299 0.000 0.997 446 Y HN 0.035 nan 8.280 nan 0.000 0.522 447 D N -0.396 120.142 120.400 0.231 0.000 2.123 447 D HA -0.211 4.427 4.640 -0.004 0.000 0.196 447 D C 1.702 178.072 176.300 0.116 0.000 0.992 447 D CA 1.766 55.877 54.000 0.184 0.000 0.833 447 D CB -0.230 40.713 40.800 0.239 0.000 0.954 447 D HN 0.249 nan 8.370 nan 0.000 0.455 448 N N -0.863 117.912 118.700 0.124 0.000 2.166 448 N HA -0.186 4.552 4.740 -0.004 0.000 0.186 448 N C 1.563 177.118 175.510 0.075 0.000 1.019 448 N CA 0.873 53.987 53.050 0.106 0.000 0.856 448 N CB -0.631 37.929 38.487 0.121 0.000 0.993 448 N HN 0.442 nan 8.380 nan 0.000 0.426 449 Y N 1.945 122.209 120.300 -0.061 0.000 2.181 449 Y HA -0.105 4.443 4.550 -0.003 0.000 0.288 449 Y C 2.221 178.017 175.900 -0.174 0.000 1.146 449 Y CA 1.441 59.479 58.100 -0.103 0.000 1.164 449 Y CB -0.033 38.351 38.460 -0.126 0.000 0.982 449 Y HN -0.072 nan 8.280 nan 0.000 0.515 450 R N 0.007 120.240 120.500 -0.445 0.000 2.117 450 R HA -0.195 4.142 4.340 -0.004 0.000 0.243 450 R C 2.413 178.495 176.300 -0.362 0.000 1.143 450 R CA 1.918 57.681 56.100 -0.562 0.000 0.968 450 R CB -0.939 29.014 30.300 -0.578 0.000 0.863 450 R HN 0.521 nan 8.270 nan 0.000 0.444 451 V N -0.193 119.653 119.914 -0.113 0.000 2.307 451 V HA -0.182 3.936 4.120 -0.004 0.000 0.245 451 V C 1.977 177.897 176.094 -0.289 0.000 1.045 451 V CA 1.674 63.917 62.300 -0.096 0.000 1.024 451 V CB -0.431 31.384 31.823 -0.014 0.000 0.651 451 V HN 0.220 nan 8.190 nan 0.000 0.449 452 I N 0.227 120.698 120.570 -0.166 0.000 2.252 452 I HA -0.159 4.009 4.170 -0.004 0.000 0.245 452 I C 2.964 178.976 176.117 -0.174 0.000 1.102 452 I CA 2.133 63.388 61.300 -0.075 0.000 1.385 452 I CB -0.608 37.384 38.000 -0.014 0.000 1.064 452 I HN 0.323 nan 8.210 nan 0.000 0.414 453 R N 1.528 121.812 120.500 -0.360 0.000 2.091 453 R HA -0.154 4.184 4.340 -0.004 0.000 0.238 453 R C 2.304 178.537 176.300 -0.112 0.000 1.136 453 R CA 1.808 57.749 56.100 -0.264 0.000 0.959 453 R CB -0.558 29.413 30.300 -0.548 0.000 0.856 453 R HN 0.402 nan 8.270 nan 0.000 0.437 454 G N -0.327 108.352 108.800 -0.201 0.000 2.448 454 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.219 454 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.219 454 G C 1.005 175.849 174.900 -0.094 0.000 1.127 454 G CA 0.586 45.611 45.100 -0.126 0.000 0.766 454 G HN 0.381 nan 8.290 nan 0.000 0.552 455 H N -0.483 118.549 119.070 -0.062 0.000 2.403 455 H HA 0.039 4.593 4.556 -0.004 0.000 0.298 455 H C 2.413 177.642 175.328 -0.165 0.000 1.059 455 H CA 1.356 57.352 56.048 -0.085 0.000 1.363 455 H CB -0.062 29.651 29.762 -0.081 0.000 1.410 455 H HN 0.491 nan 8.280 nan 0.000 0.528 456 Q N -0.232 119.457 119.800 -0.185 0.000 2.187 456 Q HA -0.011 4.327 4.340 -0.004 0.000 0.199 456 Q C -0.151 175.445 176.000 -0.672 0.000 0.957 456 Q CA 0.634 56.106 55.803 -0.551 0.000 0.857 456 Q CB 0.350 28.538 28.738 -0.916 0.000 0.929 456 Q HN 0.252 nan 8.270 nan 0.000 0.453 457 F N 1.327 121.278 119.950 0.001 0.000 2.530 457 F HA 0.425 4.950 4.527 -0.004 0.000 0.318 457 F C -2.043 173.756 175.800 -0.002 0.000 1.356 457 F CA -1.931 56.068 58.000 -0.003 0.000 1.135 457 F CB 0.925 39.916 39.000 -0.015 0.000 1.315 457 F HN 0.094 nan 8.300 nan 0.000 0.549 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.141 63.100 0.069 0.000 0.800 458 P CB 0.000 31.726 31.700 0.043 0.000 0.726