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 3ial_1_B DATA FIRST_RESID 38 DATA SEQUENCE TFSLTKTRDT FADWFDAIMD AAELVDRRYP VKGCVVFRPY GFFMENAIMR DATA SEQUENCE LCEEEYAKVG ISQILFPTVI PESFLKKESD HIKGFEAECF WVEKGGLQPL DATA SEQUENCE EERLALRPTS ETAIYSMFSK WVRSYKDLPL KIHQTCTIFR HETKNTKPLI DATA SEQUENCE RVREIHWNEA HCCHATAEDA VSQLSDYWKV IDTIFSDELC FKGQKLRRVC DATA SEQUENCE WDRFPGADYS EVSDVVMPCG RVLQTAGIHN LGQRFSSTFD ILYANKANES DATA SEQUENCE VHPYLTCAGI STRVLACALS IHGDSGGLVL PPLIAPIHVV IIPIGCGKKN DATA SEQUENCE NQESDQQVLG KVNEIADTLK SKLGLRVSID DDFSKSMGDK LYYYELKGVP DATA SEQUENCE LRIEVGQRDL ANGQCIVVPR DVGKDQKRVI PITEVMKVSS HTTENHELVV DATA SEQUENCE KNVIKDELDA YKARLKEKAF AFHNSMVTNC KSFDEIVACI ENKGGLARFP DATA SEQUENCE FYTTEADGEV WDKKLKDACS AEIRGHNPDE NVLPGEVCAL SGKPAVCYMY DATA SEQUENCE CAKSY 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 38 T HA 0.000 nan 4.350 nan 0.000 0.228 38 T C 0.000 174.805 174.700 0.174 0.000 1.109 38 T CA 0.000 62.134 62.100 0.057 0.000 1.349 38 T CB 0.000 68.792 68.868 -0.127 0.000 0.612 39 F N 4.814 124.913 119.950 0.248 0.000 2.444 39 F HA 0.622 5.149 4.527 0.000 0.000 0.360 39 F C 0.447 176.353 175.800 0.177 0.000 1.106 39 F CA 0.375 58.459 58.000 0.139 0.000 1.170 39 F CB 0.718 39.731 39.000 0.022 0.000 1.113 39 F HN 0.527 nan 8.300 nan 0.000 0.521 40 S N 7.355 122.947 115.700 -0.180 0.000 2.357 40 S HA 0.495 4.965 4.470 0.000 0.000 0.209 40 S C -2.072 172.440 174.600 -0.147 0.000 0.981 40 S CA -0.567 57.626 58.200 -0.011 0.000 1.106 40 S CB 0.187 63.432 63.200 0.077 0.000 1.266 40 S HN 0.671 nan 8.310 nan 0.000 0.410 41 L N 4.359 125.508 121.223 -0.123 0.000 2.580 41 L HA 0.563 4.903 4.340 0.000 0.000 0.266 41 L C -0.200 176.796 176.870 0.209 0.000 0.955 41 L CA 0.216 55.040 54.840 -0.026 0.000 0.886 41 L CB 1.793 43.740 42.059 -0.185 0.000 1.263 41 L HN 0.513 nan 8.230 nan 0.000 0.406 42 T N 3.882 118.516 114.554 0.133 0.000 2.928 42 T HA 0.110 4.460 4.350 0.000 0.000 0.305 42 T C 0.089 174.829 174.700 0.067 0.000 1.035 42 T CA 0.060 62.225 62.100 0.109 0.000 1.145 42 T CB 0.259 69.165 68.868 0.064 0.000 0.963 42 T HN 0.453 nan 8.240 nan 0.000 0.545 43 K N 3.568 123.930 120.400 -0.065 0.000 2.268 43 K HA 0.313 4.633 4.320 0.000 0.000 0.276 43 K C 0.125 176.632 176.600 -0.156 0.000 1.080 43 K CA -0.408 55.708 56.287 -0.286 0.000 0.910 43 K CB 0.168 32.183 32.500 -0.808 0.000 1.163 43 K HN 0.855 nan 8.250 nan 0.000 0.465 44 T N -0.292 114.240 114.554 -0.036 0.000 2.831 44 T HA 0.268 4.618 4.350 0.000 0.000 0.287 44 T C 1.112 175.846 174.700 0.057 0.000 1.070 44 T CA -0.919 61.179 62.100 -0.003 0.000 1.010 44 T CB 1.428 70.311 68.868 0.025 0.000 1.264 44 T HN 0.617 nan 8.240 nan 0.000 0.532 45 R N 0.200 120.733 120.500 0.055 0.000 2.096 45 R HA -0.148 4.192 4.340 0.000 0.000 0.240 45 R C 1.244 177.607 176.300 0.105 0.000 1.139 45 R CA 2.449 58.595 56.100 0.077 0.000 0.952 45 R CB -0.699 29.636 30.300 0.058 0.000 0.854 45 R HN 0.697 nan 8.270 nan 0.000 0.436 46 D N -1.131 119.319 120.400 0.084 0.000 2.183 46 D HA -0.098 4.543 4.640 0.000 0.000 0.203 46 D C 1.709 178.074 176.300 0.108 0.000 0.969 46 D CA 1.835 55.884 54.000 0.082 0.000 0.842 46 D CB 0.018 40.853 40.800 0.058 0.000 0.957 46 D HN 0.493 nan 8.370 nan 0.000 0.484 47 T N -2.601 112.031 114.554 0.130 0.000 3.022 47 T HA 0.018 4.368 4.350 0.000 0.000 0.250 47 T C 1.748 176.588 174.700 0.233 0.000 1.060 47 T CA -0.354 61.838 62.100 0.153 0.000 1.013 47 T CB -0.440 68.510 68.868 0.135 0.000 0.982 47 T HN 0.008 nan 8.240 nan 0.000 0.508 48 F N 3.307 123.330 119.950 0.122 0.000 2.091 48 F HA -0.011 4.516 4.527 0.000 0.000 0.299 48 F C 2.520 178.519 175.800 0.331 0.000 1.103 48 F CA 1.245 59.355 58.000 0.184 0.000 1.228 48 F CB -0.963 38.089 39.000 0.087 0.000 0.984 48 F HN 0.281 nan 8.300 nan 0.000 0.477 49 A N 0.069 122.927 122.820 0.063 0.000 1.917 49 A HA -0.244 4.076 4.320 0.000 0.000 0.219 49 A C 2.011 179.611 177.584 0.025 0.000 1.182 49 A CA 2.198 54.229 52.037 -0.011 0.000 0.633 49 A CB -1.106 17.955 19.000 0.103 0.000 0.819 49 A HN 0.508 nan 8.150 nan 0.000 0.448 50 D N -1.942 118.507 120.400 0.081 0.000 2.149 50 D HA -0.133 4.507 4.640 0.000 0.000 0.201 50 D C 1.585 177.955 176.300 0.116 0.000 0.972 50 D CA 1.031 55.081 54.000 0.083 0.000 0.835 50 D CB -0.451 40.391 40.800 0.070 0.000 0.966 50 D HN 0.759 nan 8.370 nan 0.000 0.476 51 W N 0.782 122.065 121.300 -0.028 0.000 2.335 51 W HA -0.239 4.421 4.660 0.000 0.000 0.311 51 W C 2.112 178.670 176.519 0.066 0.000 1.213 51 W CA 1.241 58.622 57.345 0.060 0.000 1.274 51 W CB -0.590 28.939 29.460 0.115 0.000 1.148 51 W HN -0.080 nan 8.180 nan 0.000 0.498 52 F N 1.717 121.666 119.950 -0.002 0.000 2.075 52 F HA -0.265 4.263 4.527 0.000 0.000 0.297 52 F C 2.203 177.888 175.800 -0.191 0.000 1.113 52 F CA 2.563 60.451 58.000 -0.186 0.000 1.218 52 F CB -0.730 38.001 39.000 -0.450 0.000 0.984 52 F HN -0.219 nan 8.300 nan 0.000 0.472 53 D N 0.424 120.868 120.400 0.073 0.000 2.123 53 D HA -0.191 4.449 4.640 0.000 0.000 0.196 53 D C 2.339 178.579 176.300 -0.099 0.000 0.992 53 D CA 1.577 55.579 54.000 0.003 0.000 0.833 53 D CB -0.741 40.096 40.800 0.061 0.000 0.954 53 D HN 0.397 nan 8.370 nan 0.000 0.455 54 A N 0.621 123.401 122.820 -0.067 0.000 1.898 54 A HA -0.133 4.188 4.320 0.000 0.000 0.216 54 A C 2.211 179.751 177.584 -0.074 0.000 1.181 54 A CA 0.808 52.840 52.037 -0.008 0.000 0.620 54 A CB -0.601 18.426 19.000 0.045 0.000 0.819 54 A HN 0.179 nan 8.150 nan 0.000 0.442 55 I N -0.528 119.859 120.570 -0.305 0.000 2.361 55 I HA -0.200 3.970 4.170 0.000 0.000 0.251 55 I C 2.252 178.047 176.117 -0.537 0.000 1.133 55 I CA 1.220 62.090 61.300 -0.716 0.000 1.413 55 I CB -0.335 36.896 38.000 -1.281 0.000 1.073 55 I HN 0.220 nan 8.210 nan 0.000 0.424 56 M N -0.163 119.133 119.600 -0.507 0.000 2.106 56 M HA -0.226 4.254 4.480 0.000 0.000 0.259 56 M C 1.842 178.000 176.300 -0.237 0.000 1.068 56 M CA 1.751 56.814 55.300 -0.395 0.000 1.100 56 M CB -1.411 30.962 32.600 -0.378 0.000 1.351 56 M HN 0.228 nan 8.290 nan 0.000 0.404 57 D N 0.083 120.371 120.400 -0.186 0.000 2.110 57 D HA 0.035 4.675 4.640 0.000 0.000 0.202 57 D C 2.055 178.285 176.300 -0.117 0.000 0.975 57 D CA 1.599 55.531 54.000 -0.113 0.000 0.839 57 D CB -0.390 40.370 40.800 -0.066 0.000 0.996 57 D HN 0.288 nan 8.370 nan 0.000 0.464 58 A N 0.945 123.685 122.820 -0.134 0.000 1.933 58 A HA -0.024 4.296 4.320 0.000 0.000 0.218 58 A C 2.130 179.577 177.584 -0.228 0.000 1.175 58 A CA 2.056 54.016 52.037 -0.128 0.000 0.628 58 A CB -0.588 18.366 19.000 -0.078 0.000 0.814 58 A HN 0.232 nan 8.150 nan 0.000 0.444 59 A N -1.087 121.543 122.820 -0.317 0.000 2.251 59 A HA 0.294 4.615 4.320 0.000 0.000 0.209 59 A C 0.531 177.985 177.584 -0.217 0.000 1.187 59 A CA 0.649 52.479 52.037 -0.344 0.000 0.823 59 A CB -0.484 18.305 19.000 -0.352 0.000 0.846 59 A HN 0.569 nan 8.150 nan 0.000 0.486 60 E N -0.977 119.139 120.200 -0.139 0.000 2.271 60 E HA -0.215 4.135 4.350 0.000 0.000 0.223 60 E C 0.386 176.999 176.600 0.021 0.000 1.223 60 E CA 0.535 56.902 56.400 -0.055 0.000 0.704 60 E CB -2.008 27.667 29.700 -0.042 0.000 1.194 60 E HN 0.699 nan 8.360 nan 0.000 0.375 61 L N -0.694 120.527 121.223 -0.004 0.000 2.145 61 L HA 0.076 4.417 4.340 0.000 0.000 0.201 61 L C 1.317 178.226 176.870 0.066 0.000 1.075 61 L CA 1.116 55.998 54.840 0.070 0.000 0.773 61 L CB 0.047 42.101 42.059 -0.008 0.000 0.936 61 L HN 0.237 nan 8.230 nan 0.000 0.451 62 V N -4.912 114.973 119.914 -0.047 0.000 3.160 62 V HA 0.581 4.701 4.120 0.000 0.000 0.310 62 V C -1.629 174.422 176.094 -0.071 0.000 1.181 62 V CA -0.926 61.310 62.300 -0.106 0.000 1.047 62 V CB 2.670 34.355 31.823 -0.230 0.000 1.068 62 V HN -0.088 nan 8.190 nan 0.000 0.441 63 D N 0.687 121.048 120.400 -0.064 0.000 2.505 63 D HA 0.407 5.047 4.640 0.000 0.000 0.250 63 D C 0.782 177.076 176.300 -0.009 0.000 1.164 63 D CA -0.514 53.472 54.000 -0.024 0.000 0.870 63 D CB 2.219 43.024 40.800 0.008 0.000 1.160 63 D HN 0.794 nan 8.370 nan 0.000 0.549 64 R N 2.317 122.816 120.500 -0.002 0.000 2.299 64 R HA 0.191 4.531 4.340 0.000 0.000 0.197 64 R C 1.124 177.460 176.300 0.060 0.000 0.971 64 R CA 0.169 56.283 56.100 0.022 0.000 1.030 64 R CB 0.180 30.488 30.300 0.014 0.000 0.932 64 R HN 0.072 nan 8.270 nan 0.000 0.477 65 R N 0.230 120.767 120.500 0.060 0.000 2.323 65 R HA 0.002 4.342 4.340 0.000 0.000 0.198 65 R C -0.375 175.976 176.300 0.085 0.000 0.988 65 R CA -0.040 56.094 56.100 0.057 0.000 1.041 65 R CB -0.163 30.158 30.300 0.035 0.000 0.926 65 R HN 0.158 nan 8.270 nan 0.000 0.476 66 Y N 3.513 123.809 120.300 -0.006 0.000 2.544 66 Y HA 0.031 4.581 4.550 0.000 0.000 0.330 66 Y C -1.479 174.426 175.900 0.008 0.000 1.136 66 Y CA -2.435 55.664 58.100 -0.001 0.000 1.417 66 Y CB 0.777 39.233 38.460 -0.006 0.000 1.229 66 Y HN -0.020 nan 8.280 nan 0.000 0.532 67 P HA 0.016 nan 4.420 nan 0.000 0.254 67 P C -1.074 176.161 177.300 -0.108 0.000 1.631 67 P CA 0.501 63.495 63.100 -0.178 0.000 0.861 67 P CB -0.228 31.347 31.700 -0.210 0.000 1.663 68 V N 0.543 120.475 119.914 0.030 0.000 2.443 68 V HA 0.192 4.312 4.120 0.000 0.000 0.293 68 V C 0.605 176.801 176.094 0.169 0.000 1.021 68 V CA -1.304 61.077 62.300 0.136 0.000 0.848 68 V CB 1.911 33.869 31.823 0.224 0.000 0.998 68 V HN 0.058 nan 8.190 nan 0.000 0.424 69 K N 3.602 124.083 120.400 0.134 0.000 2.491 69 K HA 0.224 4.544 4.320 0.000 0.000 0.279 69 K C 1.220 177.899 176.600 0.132 0.000 1.026 69 K CA 1.351 57.708 56.287 0.116 0.000 1.070 69 K CB 0.075 32.634 32.500 0.097 0.000 0.887 69 K HN 1.220 nan 8.250 nan 0.000 0.481 70 G N 2.943 111.803 108.800 0.099 0.000 2.168 70 G HA2 -0.281 3.679 3.960 0.000 0.000 0.263 70 G HA3 -0.281 3.679 3.960 0.000 0.000 0.263 70 G C -0.137 174.804 174.900 0.069 0.000 0.977 70 G CA 0.245 45.394 45.100 0.081 0.000 0.659 70 G HN 0.645 nan 8.290 nan 0.000 0.533 71 C N 1.349 120.703 119.300 0.091 0.000 2.258 71 C HA 0.661 5.121 4.460 0.000 0.000 0.321 71 C C 0.720 175.704 174.990 -0.009 0.000 1.168 71 C CA -0.557 58.485 59.018 0.040 0.000 1.531 71 C CB 0.025 27.829 27.740 0.106 0.000 2.095 71 C HN 0.927 nan 8.230 nan 0.000 0.449 72 V N 2.334 122.187 119.914 -0.102 0.000 2.547 72 V HA 0.737 4.857 4.120 0.000 0.000 0.299 72 V C -0.110 175.849 176.094 -0.226 0.000 1.040 72 V CA -0.489 61.730 62.300 -0.135 0.000 0.913 72 V CB 1.370 33.096 31.823 -0.162 0.000 0.992 72 V HN 0.445 nan 8.190 nan 0.000 0.449 73 V N 4.668 124.471 119.914 -0.186 0.000 2.521 73 V HA 0.204 4.324 4.120 0.000 0.000 0.286 73 V C 0.072 176.094 176.094 -0.119 0.000 1.034 73 V CA 0.176 62.381 62.300 -0.159 0.000 1.045 73 V CB 0.330 32.102 31.823 -0.085 0.000 0.974 73 V HN 0.740 nan 8.190 nan 0.000 0.480 74 F N 5.735 125.638 119.950 -0.079 0.000 2.434 74 F HA 0.385 4.912 4.527 0.000 0.000 0.358 74 F C 1.137 176.932 175.800 -0.007 0.000 1.136 74 F CA -0.156 57.842 58.000 -0.003 0.000 1.157 74 F CB 0.263 39.309 39.000 0.077 0.000 1.167 74 F HN 0.440 nan 8.300 nan 0.000 0.539 75 R N 5.211 125.847 120.500 0.228 0.000 2.637 75 R HA 0.170 4.510 4.340 0.000 0.000 0.269 75 R C -1.490 174.948 176.300 0.229 0.000 1.089 75 R CA -1.398 54.800 56.100 0.163 0.000 1.177 75 R CB -0.088 30.277 30.300 0.108 0.000 1.091 75 R HN 0.295 nan 8.270 nan 0.000 0.540 76 P HA -0.232 nan 4.420 nan 0.000 0.215 76 P C 0.911 178.362 177.300 0.251 0.000 1.163 76 P CA 1.455 64.679 63.100 0.208 0.000 0.894 76 P CB -0.080 31.716 31.700 0.159 0.000 0.791 77 Y N 0.207 120.567 120.300 0.101 0.000 2.181 77 Y HA -0.116 4.435 4.550 0.000 0.000 0.288 77 Y C 2.502 178.469 175.900 0.113 0.000 1.146 77 Y CA 2.104 60.241 58.100 0.062 0.000 1.164 77 Y CB -1.047 37.408 38.460 -0.008 0.000 0.982 77 Y HN -0.127 nan 8.280 nan 0.000 0.515 78 G N -1.160 107.788 108.800 0.247 0.000 2.404 78 G HA2 -0.306 3.654 3.960 0.000 0.000 0.215 78 G HA3 -0.306 3.654 3.960 0.000 0.000 0.215 78 G C 1.613 176.611 174.900 0.164 0.000 1.174 78 G CA 0.703 45.953 45.100 0.250 0.000 0.780 78 G HN 0.454 nan 8.290 nan 0.000 0.537 79 F N 0.734 120.693 119.950 0.015 0.000 2.216 79 F HA 0.056 4.583 4.527 0.000 0.000 0.300 79 F C 2.090 177.731 175.800 -0.264 0.000 1.085 79 F CA 0.824 58.616 58.000 -0.347 0.000 1.326 79 F CB -0.296 38.551 39.000 -0.255 0.000 1.027 79 F HN 0.158 nan 8.300 nan 0.000 0.497 80 F N 0.415 120.229 119.950 -0.227 0.000 2.161 80 F HA -0.295 4.232 4.527 0.000 0.000 0.300 80 F C 2.110 177.691 175.800 -0.365 0.000 1.089 80 F CA 2.018 59.845 58.000 -0.289 0.000 1.282 80 F CB -0.308 38.556 39.000 -0.227 0.000 1.010 80 F HN -0.035 nan 8.300 nan 0.000 0.485 81 M N -0.285 119.224 119.600 -0.152 0.000 2.099 81 M HA -0.159 4.321 4.480 0.000 0.000 0.262 81 M C 2.141 178.247 176.300 -0.323 0.000 1.067 81 M CA 1.962 57.165 55.300 -0.161 0.000 1.124 81 M CB -0.580 31.989 32.600 -0.051 0.000 1.353 81 M HN 0.097 nan 8.290 nan 0.000 0.410 82 E N 1.132 121.044 120.200 -0.479 0.000 2.051 82 E HA -0.195 4.155 4.350 0.000 0.000 0.192 82 E C 1.643 177.881 176.600 -0.603 0.000 0.991 82 E CA 1.573 57.649 56.400 -0.540 0.000 0.799 82 E CB -0.342 28.795 29.700 -0.939 0.000 0.748 82 E HN 0.442 nan 8.360 nan 0.000 0.449 83 N N -0.620 117.505 118.700 -0.959 0.000 2.166 83 N HA -0.184 4.556 4.740 0.000 0.000 0.186 83 N C 1.699 176.902 175.510 -0.513 0.000 1.019 83 N CA 1.229 53.813 53.050 -0.775 0.000 0.856 83 N CB -0.126 37.807 38.487 -0.924 0.000 0.993 83 N HN 0.272 nan 8.380 nan 0.000 0.426 84 A N 1.307 123.773 122.820 -0.591 0.000 1.898 84 A HA -0.071 4.249 4.320 0.000 0.000 0.216 84 A C 2.212 179.646 177.584 -0.250 0.000 1.181 84 A CA 0.790 52.559 52.037 -0.446 0.000 0.620 84 A CB -0.529 18.174 19.000 -0.495 0.000 0.819 84 A HN 0.310 nan 8.150 nan 0.000 0.442 85 I N -0.656 119.788 120.570 -0.210 0.000 2.179 85 I HA -0.273 3.897 4.170 0.000 0.000 0.242 85 I C 2.588 178.635 176.117 -0.116 0.000 1.088 85 I CA 1.255 62.486 61.300 -0.113 0.000 1.357 85 I CB -0.270 37.693 38.000 -0.061 0.000 1.051 85 I HN 0.269 nan 8.210 nan 0.000 0.409 86 M N -0.163 119.361 119.600 -0.127 0.000 2.200 86 M HA -0.112 4.368 4.480 0.000 0.000 0.265 86 M C 2.335 178.575 176.300 -0.100 0.000 1.066 86 M CA 1.486 56.730 55.300 -0.093 0.000 1.127 86 M CB -1.188 31.397 32.600 -0.026 0.000 1.379 86 M HN 0.199 nan 8.290 nan 0.000 0.420 87 R N 0.135 120.561 120.500 -0.123 0.000 2.091 87 R HA -0.157 4.183 4.340 0.000 0.000 0.238 87 R C 2.224 178.463 176.300 -0.102 0.000 1.136 87 R CA 1.214 57.253 56.100 -0.100 0.000 0.959 87 R CB -0.870 29.351 30.300 -0.132 0.000 0.856 87 R HN 0.253 nan 8.270 nan 0.000 0.437 88 L N 0.669 121.819 121.223 -0.121 0.000 2.017 88 L HA -0.197 4.143 4.340 0.000 0.000 0.208 88 L C 2.502 179.264 176.870 -0.179 0.000 1.073 88 L CA 1.635 56.404 54.840 -0.120 0.000 0.745 88 L CB -0.845 41.154 42.059 -0.099 0.000 0.894 88 L HN 0.197 nan 8.230 nan 0.000 0.432 89 C N 0.074 119.233 119.300 -0.235 0.000 2.413 89 C HA -0.196 4.264 4.460 0.000 0.000 0.276 89 C C 2.646 177.346 174.990 -0.483 0.000 1.236 89 C CA 1.482 60.232 59.018 -0.446 0.000 1.735 89 C CB -0.882 26.594 27.740 -0.440 0.000 2.031 89 C HN 0.689 nan 8.230 nan 0.000 0.474 90 E N 0.151 120.216 120.200 -0.224 0.000 2.058 90 E HA -0.235 4.115 4.350 0.000 0.000 0.194 90 E C 2.093 178.678 176.600 -0.025 0.000 0.997 90 E CA 1.775 58.150 56.400 -0.042 0.000 0.801 90 E CB -0.253 29.523 29.700 0.126 0.000 0.746 90 E HN 0.704 nan 8.360 nan 0.000 0.450 91 E N 0.449 120.620 120.200 -0.049 0.000 2.085 91 E HA -0.206 4.144 4.350 0.000 0.000 0.194 91 E C 2.088 178.664 176.600 -0.040 0.000 0.994 91 E CA 0.965 57.348 56.400 -0.029 0.000 0.801 91 E CB 0.051 29.726 29.700 -0.043 0.000 0.743 91 E HN 0.185 nan 8.360 nan 0.000 0.453 92 E N -0.025 120.110 120.200 -0.108 0.000 2.107 92 E HA -0.138 4.212 4.350 0.000 0.000 0.191 92 E C 1.957 178.549 176.600 -0.013 0.000 0.982 92 E CA 0.804 57.147 56.400 -0.097 0.000 0.809 92 E CB -0.213 29.382 29.700 -0.175 0.000 0.756 92 E HN 0.352 nan 8.360 nan 0.000 0.459 93 Y N 1.129 121.337 120.300 -0.154 0.000 2.181 93 Y HA -0.113 4.437 4.550 0.000 0.000 0.288 93 Y C 2.457 178.318 175.900 -0.065 0.000 1.146 93 Y CA 0.525 58.517 58.100 -0.180 0.000 1.164 93 Y CB -1.177 36.986 38.460 -0.494 0.000 0.982 93 Y HN 0.005 nan 8.280 nan 0.000 0.515 94 A N 0.152 123.056 122.820 0.141 0.000 1.908 94 A HA -0.245 4.075 4.320 0.000 0.000 0.218 94 A C 2.273 179.894 177.584 0.062 0.000 1.181 94 A CA 2.001 54.105 52.037 0.113 0.000 0.627 94 A CB -0.593 18.465 19.000 0.095 0.000 0.818 94 A HN 0.430 nan 8.150 nan 0.000 0.445 95 K N -0.431 119.995 120.400 0.044 0.000 2.211 95 K HA -0.052 4.268 4.320 0.000 0.000 0.203 95 K C 1.215 177.827 176.600 0.021 0.000 1.050 95 K CA 1.420 57.721 56.287 0.023 0.000 0.945 95 K CB -0.190 32.315 32.500 0.009 0.000 0.732 95 K HN 0.550 nan 8.250 nan 0.000 0.451 96 V N -2.710 117.225 119.914 0.035 0.000 3.170 96 V HA 0.408 4.528 4.120 0.000 0.000 0.354 96 V C 0.621 176.719 176.094 0.006 0.000 1.350 96 V CA 0.065 62.375 62.300 0.017 0.000 1.244 96 V CB -0.334 31.500 31.823 0.018 0.000 1.222 96 V HN 0.352 nan 8.190 nan 0.000 0.478 97 G N 1.232 110.043 108.800 0.018 0.000 2.176 97 G HA2 -0.240 3.720 3.960 0.000 0.000 0.252 97 G HA3 -0.240 3.720 3.960 0.000 0.000 0.252 97 G C -0.158 174.748 174.900 0.010 0.000 1.024 97 G CA 0.465 45.569 45.100 0.007 0.000 0.755 97 G HN 0.690 nan 8.290 nan 0.000 0.507 98 I N 1.339 121.934 120.570 0.042 0.000 2.330 98 I HA 0.388 4.558 4.170 0.000 0.000 0.289 98 I C 0.382 176.625 176.117 0.211 0.000 1.001 98 I CA -0.528 60.812 61.300 0.068 0.000 1.193 98 I CB 1.736 39.698 38.000 -0.062 0.000 1.345 98 I HN 0.045 nan 8.210 nan 0.000 0.461 99 S N 5.263 121.045 115.700 0.136 0.000 2.508 99 S HA 0.258 4.728 4.470 0.000 0.000 0.284 99 S C -0.264 174.289 174.600 -0.079 0.000 1.192 99 S CA -0.550 57.691 58.200 0.068 0.000 1.070 99 S CB 1.421 64.616 63.200 -0.008 0.000 1.004 99 S HN 0.569 nan 8.310 nan 0.000 0.493 100 Q N 2.417 122.097 119.800 -0.200 0.000 2.314 100 Q HA 0.566 4.906 4.340 0.000 0.000 0.258 100 Q C -0.394 175.477 176.000 -0.215 0.000 0.954 100 Q CA -0.203 55.286 55.803 -0.524 0.000 0.890 100 Q CB 0.394 28.940 28.738 -0.321 0.000 1.210 100 Q HN 0.742 nan 8.270 nan 0.000 0.410 101 I N -0.157 120.315 120.570 -0.163 0.000 3.354 101 I HA 0.702 4.872 4.170 0.000 0.000 0.316 101 I C -1.983 174.167 176.117 0.055 0.000 1.182 101 I CA -1.431 59.867 61.300 -0.004 0.000 0.942 101 I CB 1.825 39.898 38.000 0.122 0.000 1.299 101 I HN 0.531 nan 8.210 nan 0.000 0.473 102 L N 1.670 122.956 121.223 0.105 0.000 2.470 102 L HA 0.613 4.954 4.340 0.000 0.000 0.268 102 L C -1.787 175.181 176.870 0.164 0.000 0.964 102 L CA -0.017 54.912 54.840 0.148 0.000 0.839 102 L CB 1.834 43.943 42.059 0.084 0.000 1.276 102 L HN 0.557 nan 8.230 nan 0.000 0.403 103 F N 4.516 124.498 119.950 0.054 0.000 2.403 103 F HA 0.706 5.233 4.527 0.000 0.000 0.326 103 F C -1.601 174.224 175.800 0.042 0.000 1.081 103 F CA -1.747 56.283 58.000 0.049 0.000 1.041 103 F CB 0.566 39.573 39.000 0.012 0.000 1.234 103 F HN 0.420 nan 8.300 nan 0.000 0.503 104 P HA 0.087 nan 4.420 nan 0.000 0.269 104 P C 0.382 177.761 177.300 0.133 0.000 1.217 104 P CA 0.184 63.349 63.100 0.109 0.000 0.783 104 P CB 0.436 32.173 31.700 0.061 0.000 0.898 105 T N -0.718 113.890 114.554 0.090 0.000 2.985 105 T HA 0.018 4.369 4.350 0.000 0.000 0.266 105 T C 0.806 175.519 174.700 0.022 0.000 1.076 105 T CA 0.626 62.778 62.100 0.086 0.000 1.135 105 T CB -0.252 68.662 68.868 0.076 0.000 0.890 105 T HN 0.356 nan 8.240 nan 0.000 0.480 106 V N 0.602 120.516 119.914 -0.000 0.000 2.509 106 V HA 0.584 4.705 4.120 0.000 0.000 0.284 106 V C -0.403 175.682 176.094 -0.014 0.000 1.047 106 V CA -1.207 61.072 62.300 -0.036 0.000 0.952 106 V CB 0.855 32.653 31.823 -0.042 0.000 0.988 106 V HN 0.182 nan 8.190 nan 0.000 0.469 107 I N 6.002 126.556 120.570 -0.028 0.000 2.406 107 I HA 0.453 4.623 4.170 0.000 0.000 0.290 107 I C -2.352 173.762 176.117 -0.005 0.000 0.999 107 I CA -2.258 59.042 61.300 0.000 0.000 1.124 107 I CB 2.626 40.650 38.000 0.041 0.000 1.289 107 I HN 0.472 nan 8.210 nan 0.000 0.441 108 P HA 0.036 nan 4.420 nan 0.000 0.271 108 P C 0.418 177.786 177.300 0.113 0.000 1.216 108 P CA 0.006 63.061 63.100 -0.075 0.000 0.776 108 P CB 1.107 32.608 31.700 -0.333 0.000 0.881 109 E N 2.214 122.550 120.200 0.226 0.000 2.130 109 E HA -0.227 4.123 4.350 0.000 0.000 0.196 109 E C 1.676 178.430 176.600 0.258 0.000 0.998 109 E CA 2.099 58.699 56.400 0.334 0.000 0.806 109 E CB -0.148 29.660 29.700 0.180 0.000 0.738 109 E HN 0.527 nan 8.360 nan 0.000 0.459 110 S N -0.360 115.456 115.700 0.192 0.000 2.399 110 S HA -0.145 4.325 4.470 0.000 0.000 0.231 110 S C 1.795 176.630 174.600 0.392 0.000 1.022 110 S CA 0.722 59.058 58.200 0.227 0.000 0.983 110 S CB -0.480 62.829 63.200 0.181 0.000 0.803 110 S HN 0.196 nan 8.310 nan 0.000 0.480 111 F N 1.609 121.663 119.950 0.173 0.000 2.075 111 F HA 0.130 4.657 4.527 0.000 0.000 0.297 111 F C 2.196 178.178 175.800 0.303 0.000 1.113 111 F CA 0.138 58.286 58.000 0.247 0.000 1.218 111 F CB -1.255 37.853 39.000 0.180 0.000 0.984 111 F HN 0.242 nan 8.300 nan 0.000 0.472 112 L N 0.852 122.353 121.223 0.462 0.000 2.201 112 L HA -0.160 4.180 4.340 0.000 0.000 0.212 112 L C 2.244 179.328 176.870 0.355 0.000 1.105 112 L CA 1.638 56.706 54.840 0.381 0.000 0.775 112 L CB -0.792 41.455 42.059 0.313 0.000 0.913 112 L HN 0.212 nan 8.230 nan 0.000 0.440 113 K N -1.968 118.609 120.400 0.295 0.000 2.444 113 K HA -0.014 4.306 4.320 0.000 0.000 0.193 113 K C 1.689 178.362 176.600 0.121 0.000 1.024 113 K CA 0.040 56.449 56.287 0.203 0.000 1.077 113 K CB -0.024 32.570 32.500 0.157 0.000 0.833 113 K HN 0.111 nan 8.250 nan 0.000 0.517 114 K N 1.397 121.855 120.400 0.096 0.000 2.032 114 K HA -0.056 4.265 4.320 0.000 0.000 0.209 114 K C 0.522 177.020 176.600 -0.170 0.000 1.048 114 K CA 1.108 57.313 56.287 -0.137 0.000 0.927 114 K CB 0.023 32.217 32.500 -0.510 0.000 0.712 114 K HN 0.220 nan 8.250 nan 0.000 0.441 115 E N 1.021 121.194 120.200 -0.045 0.000 2.115 115 E HA 0.034 4.384 4.350 0.000 0.000 0.282 115 E C 0.485 177.102 176.600 0.028 0.000 0.987 115 E CA 0.025 56.380 56.400 -0.074 0.000 0.797 115 E CB 1.668 31.310 29.700 -0.097 0.000 1.086 115 E HN 0.008 nan 8.360 nan 0.000 0.397 116 S N 3.864 119.546 115.700 -0.029 0.000 2.343 116 S HA -0.167 4.303 4.470 0.000 0.000 0.219 116 S C 1.008 175.624 174.600 0.026 0.000 1.033 116 S CA 1.634 59.837 58.200 0.004 0.000 1.014 116 S CB 0.088 63.275 63.200 -0.021 0.000 0.915 116 S HN 0.493 nan 8.310 nan 0.000 0.435 117 D N -0.406 119.995 120.400 0.003 0.000 2.178 117 D HA -0.073 4.567 4.640 0.000 0.000 0.201 117 D C 1.753 178.080 176.300 0.045 0.000 0.980 117 D CA 1.252 55.257 54.000 0.009 0.000 0.842 117 D CB -0.605 40.193 40.800 -0.003 0.000 0.948 117 D HN 0.626 nan 8.370 nan 0.000 0.472 118 H N 0.022 119.104 119.070 0.019 0.000 2.326 118 H HA -0.058 4.498 4.556 0.000 0.000 0.301 118 H C 1.918 177.375 175.328 0.215 0.000 1.081 118 H CA 1.044 57.186 56.048 0.157 0.000 1.334 118 H CB -0.181 29.793 29.762 0.353 0.000 1.385 118 H HN 0.034 nan 8.280 nan 0.000 0.504 119 I N 0.405 121.092 120.570 0.196 0.000 2.353 119 I HA -0.168 4.002 4.170 0.000 0.000 0.248 119 I C 1.594 177.756 176.117 0.075 0.000 1.119 119 I CA 1.277 62.672 61.300 0.158 0.000 1.417 119 I CB -0.350 37.765 38.000 0.192 0.000 1.078 119 I HN 0.066 nan 8.210 nan 0.000 0.421 120 K N 0.652 121.069 120.400 0.028 0.000 2.147 120 K HA -0.016 4.304 4.320 0.000 0.000 0.205 120 K C 2.095 178.639 176.600 -0.093 0.000 1.049 120 K CA 1.245 57.525 56.287 -0.013 0.000 0.936 120 K CB -1.258 31.233 32.500 -0.015 0.000 0.722 120 K HN 0.504 nan 8.250 nan 0.000 0.446 121 G N -0.735 107.941 108.800 -0.206 0.000 2.443 121 G HA2 -0.162 3.798 3.960 0.000 0.000 0.219 121 G HA3 -0.162 3.798 3.960 0.000 0.000 0.219 121 G C 1.008 175.529 174.900 -0.631 0.000 1.131 121 G CA 0.343 45.155 45.100 -0.479 0.000 0.775 121 G HN 0.216 nan 8.290 nan 0.000 0.547 122 F N 0.136 119.995 119.950 -0.151 0.000 2.784 122 F HA 0.180 4.707 4.527 0.000 0.000 0.323 122 F C 2.323 178.099 175.800 -0.039 0.000 1.085 122 F CA 0.100 58.026 58.000 -0.123 0.000 1.196 122 F CB 0.189 39.058 39.000 -0.219 0.000 1.053 122 F HN 0.312 nan 8.300 nan 0.000 0.578 123 E N 0.784 121.075 120.200 0.152 0.000 2.209 123 E HA -0.201 4.149 4.350 0.000 0.000 0.196 123 E C 2.038 178.742 176.600 0.173 0.000 0.993 123 E CA 1.400 57.913 56.400 0.189 0.000 0.819 123 E CB -0.371 29.438 29.700 0.182 0.000 0.745 123 E HN 0.261 nan 8.360 nan 0.000 0.477 124 A N 1.252 124.141 122.820 0.116 0.000 2.119 124 A HA -0.084 4.237 4.320 0.000 0.000 0.216 124 A C 1.810 179.466 177.584 0.119 0.000 1.152 124 A CA 0.781 52.885 52.037 0.111 0.000 0.708 124 A CB -0.095 18.949 19.000 0.074 0.000 0.805 124 A HN 0.162 nan 8.150 nan 0.000 0.460 125 E N -0.659 119.607 120.200 0.110 0.000 2.478 125 E HA 0.021 4.371 4.350 0.000 0.000 0.194 125 E C -0.177 176.437 176.600 0.022 0.000 1.045 125 E CA 0.044 56.507 56.400 0.105 0.000 0.868 125 E CB -0.297 29.521 29.700 0.196 0.000 0.885 125 E HN 0.496 nan 8.360 nan 0.000 0.505 126 C N 1.872 121.132 119.300 -0.066 0.000 2.394 126 C HA 0.302 4.762 4.460 0.000 0.000 0.362 126 C C 0.464 175.180 174.990 -0.456 0.000 1.268 126 C CA -0.804 58.032 59.018 -0.304 0.000 1.828 126 C CB -1.392 25.998 27.740 -0.582 0.000 2.442 126 C HN 0.081 nan 8.230 nan 0.000 0.549 127 F N 1.926 121.672 119.950 -0.341 0.000 2.456 127 F HA 0.276 4.803 4.527 0.000 0.000 0.358 127 F C 0.286 175.804 175.800 -0.470 0.000 1.095 127 F CA 0.170 57.993 58.000 -0.294 0.000 1.216 127 F CB 0.506 39.378 39.000 -0.213 0.000 1.125 127 F HN 0.591 nan 8.300 nan 0.000 0.549 128 W N 3.407 124.749 121.300 0.070 0.000 2.475 128 W HA 0.613 5.273 4.660 0.000 0.000 0.317 128 W C -1.270 175.255 176.519 0.010 0.000 1.046 128 W CA -0.938 56.418 57.345 0.019 0.000 1.215 128 W CB 1.417 30.869 29.460 -0.013 0.000 1.335 128 W HN 0.036 nan 8.180 nan 0.000 0.471 129 V N 3.880 123.921 119.914 0.212 0.000 2.406 129 V HA 0.138 4.258 4.120 0.000 0.000 0.272 129 V C 0.413 176.590 176.094 0.140 0.000 1.043 129 V CA 0.002 62.373 62.300 0.118 0.000 0.915 129 V CB 1.231 33.075 31.823 0.035 0.000 0.988 129 V HN 0.737 nan 8.190 nan 0.000 0.466 130 E N 2.999 123.254 120.200 0.092 0.000 2.508 130 E HA 0.238 4.588 4.350 0.000 0.000 0.217 130 E C -0.059 176.559 176.600 0.029 0.000 0.896 130 E CA -0.044 56.391 56.400 0.058 0.000 1.118 130 E CB 1.051 30.775 29.700 0.041 0.000 1.133 130 E HN 0.561 nan 8.360 nan 0.000 0.526 131 K N 0.538 120.954 120.400 0.026 0.000 2.385 131 K HA 0.537 4.857 4.320 0.000 0.000 0.248 131 K C -0.602 176.003 176.600 0.010 0.000 0.955 131 K CA -0.716 55.579 56.287 0.013 0.000 0.816 131 K CB 2.298 34.804 32.500 0.011 0.000 1.250 131 K HN -0.022 nan 8.250 nan 0.000 0.434 132 G N 0.659 109.462 108.800 0.005 0.000 2.660 132 G HA2 0.535 4.495 3.960 0.000 0.000 0.305 132 G HA3 0.535 4.495 3.960 0.000 0.000 0.305 132 G C 0.277 175.177 174.900 0.001 0.000 1.329 132 G CA 0.117 45.218 45.100 0.001 0.000 1.000 132 G HN 0.803 nan 8.290 nan 0.000 0.514 133 G N 1.363 110.163 108.800 0.001 0.000 2.531 133 G HA2 -0.235 3.725 3.960 0.000 0.000 0.274 133 G HA3 -0.235 3.725 3.960 0.000 0.000 0.274 133 G C 0.817 175.718 174.900 0.002 0.000 1.159 133 G CA 0.382 45.482 45.100 0.001 0.000 0.969 133 G HN 1.051 nan 8.290 nan 0.000 0.554 134 L N 2.514 123.738 121.223 0.001 0.000 2.558 134 L HA 0.286 4.627 4.340 0.000 0.000 0.225 134 L C 1.724 178.595 176.870 0.000 0.000 1.128 134 L CA 1.501 56.342 54.840 0.001 0.000 0.868 134 L CB -0.068 41.992 42.059 0.000 0.000 1.006 134 L HN 0.720 nan 8.230 nan 0.000 0.454 135 Q N -0.085 119.715 119.800 0.000 0.000 2.245 135 Q HA 0.438 4.778 4.340 0.000 0.000 0.256 135 Q C -2.647 173.353 176.000 -0.001 0.000 0.942 135 Q CA -2.347 53.456 55.803 -0.001 0.000 0.896 135 Q CB 1.110 29.847 28.738 -0.002 0.000 1.272 135 Q HN -0.069 nan 8.270 nan 0.000 0.442 136 P HA 0.114 nan 4.420 nan 0.000 0.271 136 P C -0.485 176.814 177.300 -0.002 0.000 1.216 136 P CA -0.130 62.968 63.100 -0.003 0.000 0.771 136 P CB 0.542 32.237 31.700 -0.008 0.000 0.864 137 L N 2.222 123.445 121.223 0.001 0.000 2.461 137 L HA 0.081 4.421 4.340 0.000 0.000 0.272 137 L C 1.960 178.828 176.870 -0.004 0.000 1.197 137 L CA 0.178 55.019 54.840 0.001 0.000 0.836 137 L CB 0.144 42.208 42.059 0.010 0.000 1.105 137 L HN 0.522 nan 8.230 nan 0.000 0.477 138 E N 1.341 121.537 120.200 -0.006 0.000 2.152 138 E HA -0.100 4.250 4.350 0.000 0.000 0.192 138 E C 0.347 176.940 176.600 -0.011 0.000 0.983 138 E CA 0.735 57.129 56.400 -0.009 0.000 0.818 138 E CB 0.427 30.122 29.700 -0.008 0.000 0.758 138 E HN 0.604 nan 8.360 nan 0.000 0.467 139 E N 0.076 120.272 120.200 -0.006 0.000 2.210 139 E HA 0.239 4.589 4.350 0.000 0.000 0.266 139 E C -1.086 175.527 176.600 0.021 0.000 0.883 139 E CA -0.727 55.672 56.400 -0.002 0.000 0.761 139 E CB 1.105 30.801 29.700 -0.007 0.000 1.156 139 E HN 0.034 nan 8.360 nan 0.000 0.412 140 R N 2.800 123.319 120.500 0.032 0.000 2.643 140 R HA 0.309 4.649 4.340 0.000 0.000 0.270 140 R C -0.319 176.118 176.300 0.229 0.000 1.061 140 R CA 0.062 56.226 56.100 0.106 0.000 1.107 140 R CB 0.482 30.796 30.300 0.023 0.000 0.999 140 R HN 0.386 nan 8.270 nan 0.000 0.460 141 L N 1.910 123.291 121.223 0.263 0.000 2.333 141 L HA 0.500 4.840 4.340 0.000 0.000 0.280 141 L C -0.108 176.850 176.870 0.145 0.000 1.004 141 L CA -0.944 54.004 54.840 0.180 0.000 0.820 141 L CB 1.951 44.040 42.059 0.051 0.000 1.247 141 L HN 0.693 nan 8.230 nan 0.000 0.416 142 A N 4.589 127.362 122.820 -0.077 0.000 2.331 142 A HA 0.628 4.949 4.320 0.000 0.000 0.283 142 A C -0.197 177.207 177.584 -0.300 0.000 1.142 142 A CA -0.522 51.193 52.037 -0.537 0.000 0.812 142 A CB 0.450 18.892 19.000 -0.930 0.000 1.074 142 A HN 0.694 nan 8.150 nan 0.000 0.497 143 L N 3.048 124.078 121.223 -0.321 0.000 2.410 143 L HA 0.196 4.536 4.340 0.000 0.000 0.273 143 L C 1.095 177.893 176.870 -0.119 0.000 1.144 143 L CA -0.331 54.332 54.840 -0.295 0.000 0.863 143 L CB 0.343 42.020 42.059 -0.636 0.000 1.140 143 L HN 0.885 nan 8.230 nan 0.000 0.463 144 R N 4.336 124.831 120.500 -0.008 0.000 2.488 144 R HA 0.031 4.371 4.340 0.000 0.000 0.317 144 R C -2.064 174.236 176.300 0.000 0.000 0.941 144 R CA -0.930 55.168 56.100 -0.004 0.000 1.076 144 R CB 0.008 30.323 30.300 0.024 0.000 0.917 144 R HN 0.397 nan 8.270 nan 0.000 0.407 145 P HA -0.002 nan 4.420 nan 0.000 0.230 145 P C 0.010 177.089 177.300 -0.368 0.000 1.168 145 P CA 0.634 63.608 63.100 -0.211 0.000 0.793 145 P CB 0.672 32.219 31.700 -0.255 0.000 0.851 146 T N -2.325 112.068 114.554 -0.268 0.000 2.843 146 T HA 0.246 4.596 4.350 0.000 0.000 0.337 146 T C -0.458 174.218 174.700 -0.040 0.000 1.754 146 T CA -0.280 61.799 62.100 -0.035 0.000 1.052 146 T CB 0.205 69.086 68.868 0.022 0.000 1.588 146 T HN -0.275 nan 8.240 nan 0.000 0.493 147 S N 1.620 117.306 115.700 -0.023 0.000 2.554 147 S HA 0.155 4.625 4.470 0.000 0.000 0.226 147 S C 1.380 175.531 174.600 -0.747 0.000 0.980 147 S CA -0.152 57.854 58.200 -0.324 0.000 0.939 147 S CB 0.207 63.199 63.200 -0.347 0.000 0.832 147 S HN 0.721 nan 8.310 nan 0.000 0.486 148 E N 2.052 121.810 120.200 -0.736 0.000 2.065 148 E HA -0.199 4.151 4.350 0.000 0.000 0.201 148 E C 2.389 178.100 176.600 -1.481 0.000 1.016 148 E CA 2.264 57.785 56.400 -1.465 0.000 0.818 148 E CB -0.708 28.275 29.700 -1.195 0.000 0.749 148 E HN 0.691 nan 8.360 nan 0.000 0.453 149 T N -1.576 112.526 114.554 -0.753 0.000 2.788 149 T HA -0.052 4.298 4.350 0.000 0.000 0.268 149 T C 2.012 176.318 174.700 -0.656 0.000 1.044 149 T CA 1.249 62.989 62.100 -0.601 0.000 1.139 149 T CB -0.344 68.587 68.868 0.103 0.000 0.867 149 T HN 0.190 nan 8.240 nan 0.000 0.454 150 A N 1.374 123.925 122.820 -0.448 0.000 1.872 150 A HA 0.248 4.568 4.320 0.000 0.000 0.214 150 A C 2.384 179.636 177.584 -0.554 0.000 1.187 150 A CA 1.029 52.939 52.037 -0.211 0.000 0.614 150 A CB -0.710 18.254 19.000 -0.060 0.000 0.826 150 A HN 0.540 nan 8.150 nan 0.000 0.442 151 I N -1.347 118.541 120.570 -1.137 0.000 2.252 151 I HA -0.230 3.940 4.170 0.000 0.000 0.245 151 I C 2.146 177.588 176.117 -1.125 0.000 1.102 151 I CA 1.123 61.584 61.300 -1.399 0.000 1.385 151 I CB -0.325 36.612 38.000 -1.770 0.000 1.064 151 I HN 0.374 nan 8.210 nan 0.000 0.414 152 Y N 0.369 119.970 120.300 -1.165 0.000 2.373 152 Y HA -0.066 4.484 4.550 0.000 0.000 0.293 152 Y C 2.838 178.359 175.900 -0.631 0.000 1.129 152 Y CA 0.130 57.664 58.100 -0.944 0.000 1.226 152 Y CB -1.386 36.529 38.460 -0.907 0.000 1.000 152 Y HN 0.084 nan 8.280 nan 0.000 0.549 153 S N -0.323 114.994 115.700 -0.639 0.000 2.383 153 S HA -0.169 4.301 4.470 0.000 0.000 0.229 153 S C 2.008 176.431 174.600 -0.295 0.000 1.030 153 S CA 1.327 59.249 58.200 -0.463 0.000 1.002 153 S CB -0.193 62.358 63.200 -1.083 0.000 0.829 153 S HN 0.313 nan 8.310 nan 0.000 0.467 154 M N 0.118 119.508 119.600 -0.350 0.000 2.236 154 M HA 0.131 4.611 4.480 0.000 0.000 0.266 154 M C 1.567 177.475 176.300 -0.654 0.000 1.070 154 M CA 0.930 55.884 55.300 -0.577 0.000 1.137 154 M CB -1.443 30.721 32.600 -0.727 0.000 1.378 154 M HN 0.218 nan 8.290 nan 0.000 0.426 155 F N 0.939 120.586 119.950 -0.506 0.000 2.154 155 F HA -0.175 4.352 4.527 0.000 0.000 0.301 155 F C 2.920 178.675 175.800 -0.075 0.000 1.087 155 F CA 1.199 59.096 58.000 -0.172 0.000 1.274 155 F CB -1.698 37.286 39.000 -0.027 0.000 1.009 155 F HN 0.186 nan 8.300 nan 0.000 0.485 156 S N -0.432 115.332 115.700 0.107 0.000 2.400 156 S HA -0.203 4.267 4.470 0.000 0.000 0.232 156 S C 2.037 176.682 174.600 0.075 0.000 1.025 156 S CA 1.483 59.745 58.200 0.103 0.000 0.993 156 S CB -0.121 63.130 63.200 0.084 0.000 0.808 156 S HN 0.425 nan 8.310 nan 0.000 0.478 157 K N -0.720 119.677 120.400 -0.004 0.000 2.166 157 K HA 0.023 4.343 4.320 0.000 0.000 0.201 157 K C 1.803 178.526 176.600 0.205 0.000 1.052 157 K CA 0.852 57.171 56.287 0.054 0.000 0.969 157 K CB -0.162 32.335 32.500 -0.005 0.000 0.761 157 K HN 0.422 nan 8.250 nan 0.000 0.459 158 W N 1.322 122.681 121.300 0.097 0.000 2.584 158 W HA 0.052 4.712 4.660 0.000 0.000 0.264 158 W C 0.373 176.885 176.519 -0.012 0.000 1.264 158 W CA 0.026 57.391 57.345 0.033 0.000 1.306 158 W CB -0.340 29.132 29.460 0.020 0.000 1.110 158 W HN -0.293 nan 8.180 nan 0.000 0.606 159 V N 3.012 123.052 119.914 0.210 0.000 2.311 159 V HA 0.324 4.444 4.120 0.000 0.000 0.275 159 V C 0.813 176.992 176.094 0.143 0.000 1.022 159 V CA -0.414 61.959 62.300 0.122 0.000 0.830 159 V CB 1.327 33.205 31.823 0.091 0.000 1.012 159 V HN -0.075 nan 8.190 nan 0.000 0.452 160 R N 1.809 122.381 120.500 0.120 0.000 2.492 160 R HA 0.307 4.647 4.340 0.000 0.000 0.219 160 R C 0.694 177.082 176.300 0.146 0.000 0.886 160 R CA 0.215 56.389 56.100 0.124 0.000 1.003 160 R CB 1.047 31.401 30.300 0.090 0.000 1.345 160 R HN 0.601 nan 8.270 nan 0.000 0.631 161 S N -0.299 115.467 115.700 0.111 0.000 2.599 161 S HA 0.226 4.696 4.470 0.000 0.000 0.287 161 S C 0.758 175.407 174.600 0.080 0.000 1.105 161 S CA -0.756 57.508 58.200 0.107 0.000 0.899 161 S CB 1.046 64.201 63.200 -0.074 0.000 1.100 161 S HN 0.264 nan 8.310 nan 0.000 0.482 162 Y N 1.973 122.378 120.300 0.174 0.000 2.384 162 Y HA 0.115 4.665 4.550 0.000 0.000 0.289 162 Y C 1.678 177.539 175.900 -0.066 0.000 1.152 162 Y CA 1.210 59.304 58.100 -0.009 0.000 1.258 162 Y CB -0.383 38.149 38.460 0.121 0.000 0.979 162 Y HN 0.496 nan 8.280 nan 0.000 0.549 163 K N 0.555 120.542 120.400 -0.689 0.000 2.209 163 K HA -0.126 4.194 4.320 0.000 0.000 0.204 163 K C 0.754 177.209 176.600 -0.241 0.000 1.048 163 K CA 1.313 57.304 56.287 -0.493 0.000 0.940 163 K CB -0.232 31.981 32.500 -0.478 0.000 0.729 163 K HN 0.548 nan 8.250 nan 0.000 0.451 164 D N 0.519 120.801 120.400 -0.195 0.000 2.349 164 D HA 0.059 4.699 4.640 0.000 0.000 0.215 164 D C 0.628 176.827 176.300 -0.168 0.000 1.016 164 D CA 0.382 54.294 54.000 -0.147 0.000 0.870 164 D CB 0.318 41.063 40.800 -0.091 0.000 0.917 164 D HN 0.115 nan 8.370 nan 0.000 0.524 165 L N 1.775 122.885 121.223 -0.188 0.000 2.334 165 L HA 0.385 4.725 4.340 0.000 0.000 0.273 165 L C -2.077 174.713 176.870 -0.132 0.000 1.013 165 L CA -1.921 52.797 54.840 -0.202 0.000 0.816 165 L CB 1.570 43.447 42.059 -0.304 0.000 1.278 165 L HN -0.243 nan 8.230 nan 0.000 0.431 166 P HA 0.187 nan 4.420 nan 0.000 0.274 166 P C -1.187 176.001 177.300 -0.186 0.000 1.231 166 P CA -0.469 62.542 63.100 -0.148 0.000 0.790 166 P CB 1.376 33.031 31.700 -0.075 0.000 0.951 167 L N 2.634 123.698 121.223 -0.265 0.000 2.342 167 L HA 0.415 4.755 4.340 0.000 0.000 0.276 167 L C -0.581 176.140 176.870 -0.249 0.000 0.997 167 L CA -0.379 54.290 54.840 -0.286 0.000 0.838 167 L CB 0.684 42.484 42.059 -0.432 0.000 1.224 167 L HN 0.273 nan 8.230 nan 0.000 0.416 168 K N 6.777 127.103 120.400 -0.123 0.000 2.502 168 K HA 0.669 4.989 4.320 0.000 0.000 0.254 168 K C -1.078 175.550 176.600 0.047 0.000 0.947 168 K CA -0.646 55.620 56.287 -0.035 0.000 0.834 168 K CB 2.042 34.511 32.500 -0.051 0.000 1.112 168 K HN 0.583 nan 8.250 nan 0.000 0.427 169 I N -1.023 119.636 120.570 0.149 0.000 3.145 169 I HA 0.641 4.811 4.170 0.000 0.000 0.313 169 I C -0.723 175.508 176.117 0.189 0.000 1.122 169 I CA -0.804 60.598 61.300 0.170 0.000 0.987 169 I CB 1.737 39.891 38.000 0.258 0.000 1.236 169 I HN 0.699 nan 8.210 nan 0.000 0.453 170 H N -0.322 118.787 119.070 0.065 0.000 3.042 170 H HA 0.798 5.354 4.556 0.000 0.000 0.346 170 H C -1.827 173.550 175.328 0.082 0.000 1.294 170 H CA -0.818 55.247 56.048 0.030 0.000 1.141 170 H CB 1.282 31.027 29.762 -0.030 0.000 1.872 170 H HN 0.871 nan 8.280 nan 0.000 0.541 171 Q N 0.879 120.726 119.800 0.077 0.000 2.379 171 Q HA 0.575 4.915 4.340 0.000 0.000 0.278 171 Q C -1.561 174.497 176.000 0.097 0.000 1.068 171 Q CA -1.167 54.668 55.803 0.053 0.000 0.816 171 Q CB 2.583 31.380 28.738 0.099 0.000 1.387 171 Q HN 0.669 nan 8.270 nan 0.000 0.413 172 T N 2.048 116.658 114.554 0.092 0.000 2.758 172 T HA 0.679 5.029 4.350 0.000 0.000 0.285 172 T C -0.303 174.431 174.700 0.057 0.000 0.981 172 T CA -0.164 61.965 62.100 0.047 0.000 0.965 172 T CB 0.177 69.076 68.868 0.051 0.000 0.927 172 T HN 0.882 nan 8.240 nan 0.000 0.448 173 C N 1.201 120.526 119.300 0.042 0.000 3.260 173 C HA 0.883 5.343 4.460 0.000 0.000 0.366 173 C C -0.125 174.873 174.990 0.013 0.000 1.537 173 C CA -0.933 58.135 59.018 0.083 0.000 1.160 173 C CB 1.009 28.843 27.740 0.158 0.000 1.760 173 C HN 0.855 nan 8.230 nan 0.000 0.432 174 T N -0.140 114.403 114.554 -0.018 0.000 2.888 174 T HA 0.774 5.124 4.350 0.000 0.000 0.284 174 T C -0.371 174.070 174.700 -0.432 0.000 1.017 174 T CA -0.331 61.623 62.100 -0.244 0.000 1.022 174 T CB 1.093 69.796 68.868 -0.274 0.000 1.013 174 T HN 1.519 nan 8.240 nan 0.000 0.465 175 I N -1.242 118.889 120.570 -0.733 0.000 3.133 175 I HA 0.879 5.049 4.170 0.000 0.000 0.311 175 I C -1.446 174.203 176.117 -0.780 0.000 1.072 175 I CA -1.816 59.091 61.300 -0.656 0.000 1.015 175 I CB 1.826 39.281 38.000 -0.908 0.000 1.233 175 I HN 0.558 nan 8.210 nan 0.000 0.473 176 F N 1.262 121.102 119.950 -0.184 0.000 2.539 176 F HA 0.613 5.140 4.527 0.000 0.000 0.318 176 F C -0.328 175.539 175.800 0.111 0.000 1.135 176 F CA -0.628 57.362 58.000 -0.017 0.000 0.915 176 F CB 1.878 40.867 39.000 -0.018 0.000 1.176 176 F HN 0.240 nan 8.300 nan 0.000 0.440 177 R N 1.996 122.699 120.500 0.338 0.000 2.468 177 R HA 0.161 4.501 4.340 0.000 0.000 0.302 177 R C 0.291 176.748 176.300 0.262 0.000 1.041 177 R CA -0.631 55.613 56.100 0.240 0.000 0.899 177 R CB 1.064 31.438 30.300 0.122 0.000 1.167 177 R HN 0.871 nan 8.270 nan 0.000 0.483 178 H N 2.178 121.222 119.070 -0.043 0.000 2.357 178 H HA -0.040 4.516 4.556 0.000 0.000 0.301 178 H C 1.329 176.587 175.328 -0.117 0.000 1.082 178 H CA 1.968 57.798 56.048 -0.363 0.000 1.342 178 H CB 0.530 29.784 29.762 -0.847 0.000 1.389 178 H HN 0.651 nan 8.280 nan 0.000 0.511 179 E N 0.015 120.067 120.200 -0.246 0.000 2.482 179 E HA -0.015 4.335 4.350 0.000 0.000 0.196 179 E C -0.145 176.365 176.600 -0.151 0.000 1.047 179 E CA 0.142 56.383 56.400 -0.264 0.000 0.869 179 E CB 0.162 29.823 29.700 -0.064 0.000 0.836 179 E HN 0.379 nan 8.360 nan 0.000 0.520 180 T N 1.783 116.291 114.554 -0.077 0.000 2.822 180 T HA -0.040 4.310 4.350 0.000 0.000 0.288 180 T C -0.067 174.613 174.700 -0.032 0.000 0.991 180 T CA 0.707 62.797 62.100 -0.017 0.000 1.176 180 T CB 0.643 69.529 68.868 0.030 0.000 0.951 180 T HN 0.060 nan 8.240 nan 0.000 0.526 181 K N 2.564 122.958 120.400 -0.009 0.000 2.295 181 K HA 0.312 4.632 4.320 0.000 0.000 0.239 181 K C -0.176 176.438 176.600 0.023 0.000 0.991 181 K CA -0.885 55.399 56.287 -0.005 0.000 0.845 181 K CB 0.746 33.242 32.500 -0.007 0.000 1.197 181 K HN 0.479 nan 8.250 nan 0.000 0.441 182 N N 2.073 120.789 118.700 0.026 0.000 2.629 182 N HA -0.160 4.580 4.740 0.000 0.000 0.278 182 N C -1.031 174.510 175.510 0.052 0.000 1.102 182 N CA 1.313 54.387 53.050 0.041 0.000 0.759 182 N CB -1.202 37.312 38.487 0.045 0.000 0.911 182 N HN 0.792 nan 8.380 nan 0.000 0.553 183 T N -1.617 112.967 114.554 0.049 0.000 2.919 183 T HA 0.417 4.767 4.350 0.000 0.000 0.302 183 T C 0.327 175.063 174.700 0.060 0.000 1.031 183 T CA -0.335 61.796 62.100 0.052 0.000 1.127 183 T CB 2.253 71.150 68.868 0.050 0.000 0.952 183 T HN 0.408 nan 8.240 nan 0.000 0.540 184 K N 3.236 123.671 120.400 0.059 0.000 2.535 184 K HA 0.471 4.791 4.320 0.000 0.000 0.250 184 K C -3.006 173.645 176.600 0.085 0.000 0.948 184 K CA -2.379 53.954 56.287 0.076 0.000 0.796 184 K CB 1.780 34.303 32.500 0.039 0.000 1.216 184 K HN 0.311 nan 8.250 nan 0.000 0.432 185 P HA -0.052 nan 4.420 nan 0.000 0.263 185 P C 0.047 177.440 177.300 0.155 0.000 1.175 185 P CA 0.526 63.678 63.100 0.086 0.000 0.761 185 P CB 0.346 32.079 31.700 0.055 0.000 0.794 186 L N 0.565 121.817 121.223 0.048 0.000 4.423 186 L HA -0.324 4.016 4.340 0.000 0.000 0.380 186 L C 1.491 178.398 176.870 0.062 0.000 0.737 186 L CA 1.188 56.088 54.840 0.099 0.000 2.597 186 L CB -1.611 40.575 42.059 0.213 0.000 0.969 186 L HN 0.380 nan 8.230 nan 0.000 0.664 187 I N -1.019 119.551 120.570 -0.000 0.000 2.729 187 I HA 0.038 4.208 4.170 0.000 0.000 0.256 187 I C 1.155 177.254 176.117 -0.029 0.000 1.115 187 I CA 0.760 61.997 61.300 -0.104 0.000 1.446 187 I CB 0.280 38.073 38.000 -0.345 0.000 1.176 187 I HN 0.103 nan 8.210 nan 0.000 0.446 188 R N 1.148 121.651 120.500 0.005 0.000 2.680 188 R HA 0.423 4.763 4.340 0.000 0.000 0.278 188 R C -1.297 175.024 176.300 0.036 0.000 1.582 188 R CA -0.185 55.938 56.100 0.038 0.000 1.177 188 R CB 1.998 32.336 30.300 0.064 0.000 1.232 188 R HN 0.007 nan 8.270 nan 0.000 0.528 189 V N -0.846 119.085 119.914 0.029 0.000 3.126 189 V HA 0.538 4.658 4.120 0.000 0.000 0.314 189 V C 0.724 176.838 176.094 0.033 0.000 1.138 189 V CA -1.108 61.205 62.300 0.022 0.000 1.034 189 V CB 2.577 34.395 31.823 -0.009 0.000 1.075 189 V HN 0.573 nan 8.190 nan 0.000 0.442 190 R N -0.321 120.215 120.500 0.061 0.000 2.189 190 R HA 0.277 4.617 4.340 0.000 0.000 0.203 190 R C 0.477 176.823 176.300 0.077 0.000 1.012 190 R CA 0.470 56.654 56.100 0.141 0.000 1.015 190 R CB 0.493 30.949 30.300 0.260 0.000 0.938 190 R HN 0.891 nan 8.270 nan 0.000 0.472 191 E N 1.344 121.508 120.200 -0.060 0.000 2.145 191 E HA 0.293 4.643 4.350 0.000 0.000 0.270 191 E C -1.165 175.288 176.600 -0.245 0.000 0.906 191 E CA -0.404 55.807 56.400 -0.316 0.000 0.761 191 E CB 0.953 30.458 29.700 -0.326 0.000 1.116 191 E HN 0.036 nan 8.360 nan 0.000 0.408 192 I N 4.182 124.553 120.570 -0.332 0.000 2.382 192 I HA 0.189 4.359 4.170 0.000 0.000 0.286 192 I C 0.028 176.068 176.117 -0.128 0.000 1.002 192 I CA -0.857 60.338 61.300 -0.174 0.000 1.135 192 I CB 1.373 39.242 38.000 -0.218 0.000 1.288 192 I HN 0.547 nan 8.210 nan 0.000 0.448 193 H N 7.286 126.369 119.070 0.021 0.000 2.722 193 H HA 0.199 4.755 4.556 0.000 0.000 0.328 193 H C -1.323 174.151 175.328 0.244 0.000 1.067 193 H CA 0.161 56.285 56.048 0.128 0.000 1.447 193 H CB 0.957 30.865 29.762 0.245 0.000 1.469 193 H HN 0.726 nan 8.280 nan 0.000 0.544 194 W N 5.976 127.065 121.300 -0.351 0.000 2.959 194 W HA 0.295 4.955 4.660 0.000 0.000 0.358 194 W C -2.178 174.210 176.519 -0.219 0.000 1.228 194 W CA -1.202 56.026 57.345 -0.195 0.000 1.183 194 W CB 0.369 29.779 29.460 -0.083 0.000 1.467 194 W HN 0.478 nan 8.180 nan 0.000 0.578 195 N N 1.500 120.080 118.700 -0.199 0.000 2.314 195 N HA 0.306 5.046 4.740 0.000 0.000 0.294 195 N C -1.444 173.601 175.510 -0.775 0.000 1.029 195 N CA -0.205 52.640 53.050 -0.342 0.000 0.845 195 N CB 2.294 40.709 38.487 -0.121 0.000 1.321 195 N HN 0.491 nan 8.380 nan 0.000 0.481 196 E N 2.044 121.814 120.200 -0.717 0.000 2.199 196 E HA 0.682 5.032 4.350 0.000 0.000 0.265 196 E C -1.382 175.021 176.600 -0.328 0.000 0.882 196 E CA -1.159 54.786 56.400 -0.759 0.000 0.759 196 E CB 1.698 30.909 29.700 -0.815 0.000 1.148 196 E HN 0.474 nan 8.360 nan 0.000 0.412 197 A N 4.221 126.761 122.820 -0.466 0.000 2.312 197 A HA 0.510 4.831 4.320 0.000 0.000 0.326 197 A C -0.939 176.353 177.584 -0.486 0.000 1.172 197 A CA -0.632 51.192 52.037 -0.355 0.000 0.821 197 A CB 0.702 19.335 19.000 -0.613 0.000 1.166 197 A HN 0.748 nan 8.150 nan 0.000 0.493 198 H N 0.309 119.355 119.070 -0.041 0.000 2.782 198 H HA 0.390 4.946 4.556 0.000 0.000 0.347 198 H C -1.371 174.098 175.328 0.235 0.000 1.038 198 H CA -0.308 55.794 56.048 0.089 0.000 1.255 198 H CB 1.747 31.539 29.762 0.051 0.000 1.623 198 H HN 0.723 nan 8.280 nan 0.000 0.525 199 C N 2.261 121.724 119.300 0.271 0.000 2.563 199 C HA 0.399 4.859 4.460 0.000 0.000 0.314 199 C C 0.461 175.299 174.990 -0.253 0.000 1.199 199 C CA -0.659 58.354 59.018 -0.009 0.000 1.564 199 C CB 1.616 29.284 27.740 -0.120 0.000 2.173 199 C HN 0.894 nan 8.230 nan 0.000 0.485 200 C N 4.325 123.357 119.300 -0.447 0.000 2.322 200 C HA 0.715 5.175 4.460 0.000 0.000 0.324 200 C C -0.676 174.000 174.990 -0.523 0.000 1.284 200 C CA -0.091 58.701 59.018 -0.376 0.000 1.606 200 C CB -0.579 26.964 27.740 -0.329 0.000 2.251 200 C HN 0.972 nan 8.230 nan 0.000 0.502 201 H N 3.798 122.883 119.070 0.025 0.000 2.637 201 H HA 0.408 4.964 4.556 0.000 0.000 0.363 201 H C 0.593 175.933 175.328 0.020 0.000 1.131 201 H CA 0.115 56.163 56.048 0.001 0.000 1.183 201 H CB 1.978 31.759 29.762 0.031 0.000 1.637 201 H HN 0.748 nan 8.280 nan 0.000 0.531 202 A N 2.475 125.325 122.820 0.049 0.000 1.898 202 A HA -0.058 4.262 4.320 0.000 0.000 0.216 202 A C 1.140 178.865 177.584 0.235 0.000 1.181 202 A CA 1.869 53.912 52.037 0.010 0.000 0.620 202 A CB -0.225 18.741 19.000 -0.055 0.000 0.819 202 A HN 0.740 nan 8.150 nan 0.000 0.442 203 T N -6.225 108.391 114.554 0.103 0.000 2.901 203 T HA 0.659 5.009 4.350 0.000 0.000 0.293 203 T C 0.908 175.360 174.700 -0.413 0.000 1.084 203 T CA -0.024 62.052 62.100 -0.039 0.000 1.008 203 T CB 1.466 70.306 68.868 -0.048 0.000 1.170 203 T HN 0.612 nan 8.240 nan 0.000 0.509 204 A N 0.552 122.894 122.820 -0.796 0.000 1.908 204 A HA -0.082 4.238 4.320 0.000 0.000 0.218 204 A C 2.090 179.391 177.584 -0.471 0.000 1.181 204 A CA 1.995 53.365 52.037 -1.111 0.000 0.627 204 A CB -1.165 17.434 19.000 -0.668 0.000 0.818 204 A HN 0.969 nan 8.150 nan 0.000 0.445 205 E N -0.266 119.768 120.200 -0.277 0.000 2.077 205 E HA -0.190 4.160 4.350 0.000 0.000 0.193 205 E C 1.485 177.971 176.600 -0.189 0.000 0.989 205 E CA 1.178 57.475 56.400 -0.172 0.000 0.800 205 E CB -0.199 29.435 29.700 -0.110 0.000 0.746 205 E HN 0.565 nan 8.360 nan 0.000 0.452 206 D N 0.455 120.732 120.400 -0.205 0.000 2.144 206 D HA -0.139 4.501 4.640 0.000 0.000 0.199 206 D C 1.875 177.874 176.300 -0.502 0.000 0.984 206 D CA 1.183 55.042 54.000 -0.235 0.000 0.834 206 D CB -0.244 40.492 40.800 -0.107 0.000 0.955 206 D HN 0.160 nan 8.370 nan 0.000 0.465 207 A N 0.834 123.327 122.820 -0.545 0.000 1.858 207 A HA -0.148 4.172 4.320 0.000 0.000 0.216 207 A C 2.580 179.971 177.584 -0.322 0.000 1.190 207 A CA 1.340 53.014 52.037 -0.605 0.000 0.617 207 A CB -0.866 18.036 19.000 -0.163 0.000 0.827 207 A HN 0.139 nan 8.150 nan 0.000 0.443 208 V N -0.204 119.607 119.914 -0.172 0.000 2.332 208 V HA -0.233 3.887 4.120 0.000 0.000 0.248 208 V C 2.850 178.891 176.094 -0.089 0.000 1.055 208 V CA 2.400 64.672 62.300 -0.047 0.000 1.038 208 V CB -0.772 31.044 31.823 -0.012 0.000 0.651 208 V HN 0.693 nan 8.190 nan 0.000 0.450 209 S N -0.887 114.722 115.700 -0.150 0.000 2.399 209 S HA -0.296 4.174 4.470 0.000 0.000 0.231 209 S C 2.036 176.521 174.600 -0.192 0.000 1.022 209 S CA 1.997 60.114 58.200 -0.139 0.000 0.983 209 S CB -0.252 62.868 63.200 -0.133 0.000 0.803 209 S HN 0.600 nan 8.310 nan 0.000 0.480 210 Q N 0.505 120.117 119.800 -0.314 0.000 2.124 210 Q HA -0.003 4.337 4.340 0.000 0.000 0.202 210 Q C 1.848 177.526 176.000 -0.537 0.000 0.977 210 Q CA 1.424 56.955 55.803 -0.454 0.000 0.850 210 Q CB -0.603 27.828 28.738 -0.512 0.000 0.901 210 Q HN 0.487 nan 8.270 nan 0.000 0.429 211 L N -0.222 120.861 121.223 -0.234 0.000 2.042 211 L HA -0.181 4.159 4.340 0.000 0.000 0.210 211 L C 2.319 179.271 176.870 0.137 0.000 1.076 211 L CA 1.935 56.793 54.840 0.030 0.000 0.749 211 L CB -1.057 41.113 42.059 0.186 0.000 0.893 211 L HN 0.129 nan 8.230 nan 0.000 0.432 212 S N -0.693 115.056 115.700 0.081 0.000 2.368 212 S HA -0.185 4.285 4.470 0.000 0.000 0.225 212 S C 1.595 176.231 174.600 0.060 0.000 1.030 212 S CA 1.277 59.547 58.200 0.116 0.000 0.999 212 S CB -0.362 62.854 63.200 0.027 0.000 0.844 212 S HN 0.465 nan 8.310 nan 0.000 0.459 213 D N 0.395 120.749 120.400 -0.077 0.000 2.117 213 D HA -0.083 4.557 4.640 0.000 0.000 0.197 213 D C 1.680 177.971 176.300 -0.016 0.000 0.987 213 D CA 1.092 55.038 54.000 -0.091 0.000 0.829 213 D CB -0.341 40.342 40.800 -0.194 0.000 0.961 213 D HN 0.385 nan 8.370 nan 0.000 0.460 214 Y N -0.611 119.653 120.300 -0.059 0.000 2.145 214 Y HA -0.149 4.401 4.550 0.000 0.000 0.286 214 Y C 2.398 178.154 175.900 -0.239 0.000 1.145 214 Y CA 0.353 58.360 58.100 -0.156 0.000 1.148 214 Y CB -1.154 37.112 38.460 -0.323 0.000 0.981 214 Y HN 0.134 nan 8.280 nan 0.000 0.507 215 W N 0.311 121.632 121.300 0.035 0.000 2.363 215 W HA -0.189 4.471 4.660 0.000 0.000 0.296 215 W C 2.323 178.773 176.519 -0.115 0.000 1.212 215 W CA 1.241 58.536 57.345 -0.084 0.000 1.260 215 W CB -0.267 29.141 29.460 -0.086 0.000 1.131 215 W HN -0.111 nan 8.180 nan 0.000 0.530 216 K N -0.014 120.466 120.400 0.134 0.000 2.063 216 K HA -0.176 4.144 4.320 0.000 0.000 0.208 216 K C 1.731 178.319 176.600 -0.020 0.000 1.048 216 K CA 1.579 57.892 56.287 0.043 0.000 0.928 216 K CB -0.878 31.636 32.500 0.023 0.000 0.713 216 K HN 0.007 nan 8.250 nan 0.000 0.442 217 V N 0.891 120.779 119.914 -0.043 0.000 2.453 217 V HA -0.197 3.923 4.120 0.000 0.000 0.247 217 V C 2.014 177.971 176.094 -0.229 0.000 1.048 217 V CA 1.152 63.372 62.300 -0.133 0.000 1.049 217 V CB -0.432 31.294 31.823 -0.161 0.000 0.672 217 V HN 0.216 nan 8.190 nan 0.000 0.457 218 I N 0.476 120.858 120.570 -0.314 0.000 2.163 218 I HA -0.211 3.959 4.170 0.000 0.000 0.243 218 I C 2.303 178.131 176.117 -0.482 0.000 1.085 218 I CA 1.654 62.586 61.300 -0.614 0.000 1.347 218 I CB -1.331 36.186 38.000 -0.805 0.000 1.044 218 I HN 0.343 nan 8.210 nan 0.000 0.408 219 D N 0.413 120.692 120.400 -0.202 0.000 2.117 219 D HA -0.129 4.512 4.640 0.000 0.000 0.197 219 D C 2.176 178.437 176.300 -0.066 0.000 0.987 219 D CA 1.579 55.519 54.000 -0.100 0.000 0.829 219 D CB -0.259 40.525 40.800 -0.028 0.000 0.961 219 D HN 0.282 nan 8.370 nan 0.000 0.460 220 T N 1.210 115.721 114.554 -0.071 0.000 2.684 220 T HA -0.106 4.244 4.350 0.000 0.000 0.267 220 T C 2.256 176.935 174.700 -0.035 0.000 1.036 220 T CA 0.763 62.832 62.100 -0.051 0.000 1.148 220 T CB -0.179 68.650 68.868 -0.065 0.000 0.863 220 T HN 0.151 nan 8.240 nan 0.000 0.436 221 I N -0.138 120.410 120.570 -0.038 0.000 2.193 221 I HA -0.084 4.086 4.170 0.000 0.000 0.240 221 I C 2.121 178.318 176.117 0.133 0.000 1.084 221 I CA 1.222 62.555 61.300 0.056 0.000 1.365 221 I CB -0.329 37.740 38.000 0.115 0.000 1.064 221 I HN 0.117 nan 8.210 nan 0.000 0.410 222 F N 0.774 120.565 119.950 -0.265 0.000 2.113 222 F HA -0.129 4.398 4.527 0.000 0.000 0.297 222 F C 2.727 178.164 175.800 -0.605 0.000 1.103 222 F CA 1.118 58.726 58.000 -0.652 0.000 1.248 222 F CB -1.062 37.528 39.000 -0.683 0.000 0.999 222 F HN -0.027 nan 8.300 nan 0.000 0.475 223 S N -0.650 115.015 115.700 -0.059 0.000 2.438 223 S HA -0.048 4.422 4.470 0.000 0.000 0.220 223 S C 1.532 176.156 174.600 0.040 0.000 1.045 223 S CA 0.606 58.845 58.200 0.066 0.000 0.940 223 S CB -0.177 63.144 63.200 0.200 0.000 0.863 223 S HN 0.188 nan 8.310 nan 0.000 0.539 224 D N 1.425 121.833 120.400 0.013 0.000 2.144 224 D HA -0.054 4.586 4.640 0.000 0.000 0.199 224 D C 1.895 178.190 176.300 -0.008 0.000 0.984 224 D CA 1.061 55.055 54.000 -0.009 0.000 0.834 224 D CB -0.051 40.741 40.800 -0.014 0.000 0.955 224 D HN 0.318 nan 8.370 nan 0.000 0.465 225 E N -0.332 119.871 120.200 0.005 0.000 2.175 225 E HA 0.151 4.501 4.350 0.000 0.000 0.195 225 E C 2.126 178.756 176.600 0.050 0.000 0.934 225 E CA 0.087 56.499 56.400 0.020 0.000 0.870 225 E CB 0.127 29.838 29.700 0.019 0.000 0.838 225 E HN 0.262 nan 8.360 nan 0.000 0.474 226 L N 0.344 121.610 121.223 0.072 0.000 2.592 226 L HA 0.122 4.462 4.340 0.000 0.000 0.227 226 L C 0.261 177.330 176.870 0.332 0.000 1.127 226 L CA -0.198 54.760 54.840 0.196 0.000 0.884 226 L CB -0.037 42.193 42.059 0.284 0.000 1.065 226 L HN 0.097 nan 8.230 nan 0.000 0.457 227 C N 0.721 120.124 119.300 0.173 0.000 4.356 227 C HA -0.225 4.235 4.460 0.000 0.000 0.296 227 C C 0.496 175.800 174.990 0.522 0.000 1.424 227 C CA 0.304 59.459 59.018 0.229 0.000 2.000 227 C CB -3.448 24.328 27.740 0.059 0.000 1.262 227 C HN 0.593 nan 8.230 nan 0.000 0.789 228 F N -1.494 118.687 119.950 0.386 0.000 2.664 228 F HA 0.878 5.405 4.527 0.000 0.000 0.329 228 F C -0.648 175.291 175.800 0.232 0.000 1.090 228 F CA -1.608 56.578 58.000 0.310 0.000 0.978 228 F CB 1.128 40.151 39.000 0.038 0.000 1.378 228 F HN 0.011 nan 8.300 nan 0.000 0.495 229 K N 0.291 120.802 120.400 0.186 0.000 2.375 229 K HA 0.759 5.080 4.320 0.000 0.000 0.249 229 K C -1.000 175.580 176.600 -0.033 0.000 0.942 229 K CA -0.935 55.167 56.287 -0.309 0.000 0.806 229 K CB 2.192 34.040 32.500 -1.087 0.000 1.227 229 K HN 1.141 nan 8.250 nan 0.000 0.430 230 G N 1.206 109.953 108.800 -0.088 0.000 2.574 230 G HA2 0.261 4.222 3.960 0.000 0.000 0.299 230 G HA3 0.261 4.222 3.960 0.000 0.000 0.299 230 G C -1.610 173.224 174.900 -0.110 0.000 1.298 230 G CA -0.457 44.678 45.100 0.058 0.000 0.952 230 G HN 0.443 nan 8.290 nan 0.000 0.477 231 Q N 0.617 120.433 119.800 0.027 0.000 2.323 231 Q HA 0.270 4.610 4.340 0.000 0.000 0.257 231 Q C 0.301 176.213 176.000 -0.147 0.000 1.022 231 Q CA -0.284 55.469 55.803 -0.084 0.000 0.919 231 Q CB 0.682 29.346 28.738 -0.125 0.000 1.220 231 Q HN 0.491 nan 8.270 nan 0.000 0.427 232 K N 4.808 125.052 120.400 -0.260 0.000 2.383 232 K HA 0.311 4.631 4.320 0.000 0.000 0.286 232 K C -1.182 175.225 176.600 -0.320 0.000 1.051 232 K CA -0.021 56.048 56.287 -0.362 0.000 0.974 232 K CB 0.199 32.274 32.500 -0.709 0.000 0.968 232 K HN 0.669 nan 8.250 nan 0.000 0.475 233 L N 3.263 124.372 121.223 -0.190 0.000 2.409 233 L HA 0.445 4.785 4.340 0.000 0.000 0.262 233 L C -0.576 176.228 176.870 -0.110 0.000 0.992 233 L CA -1.379 53.351 54.840 -0.183 0.000 0.817 233 L CB 1.930 43.905 42.059 -0.140 0.000 1.350 233 L HN 0.546 nan 8.230 nan 0.000 0.411 234 R N 2.008 122.382 120.500 -0.210 0.000 2.288 234 R HA 0.202 4.542 4.340 0.000 0.000 0.330 234 R C -0.275 175.983 176.300 -0.070 0.000 1.069 234 R CA -0.392 55.623 56.100 -0.142 0.000 0.941 234 R CB 0.203 30.301 30.300 -0.336 0.000 0.998 234 R HN 0.425 nan 8.270 nan 0.000 0.452 235 R N 3.707 124.216 120.500 0.015 0.000 2.585 235 R HA 0.033 4.373 4.340 0.000 0.000 0.275 235 R C -0.410 175.835 176.300 -0.092 0.000 1.018 235 R CA 0.221 56.316 56.100 -0.009 0.000 1.072 235 R CB 0.254 30.588 30.300 0.058 0.000 0.953 235 R HN 0.543 nan 8.270 nan 0.000 0.419 236 V N 3.856 123.613 119.914 -0.262 0.000 2.843 236 V HA -0.122 3.998 4.120 0.000 0.000 0.305 236 V C 1.746 177.495 176.094 -0.574 0.000 1.120 236 V CA 0.217 62.143 62.300 -0.623 0.000 1.254 236 V CB -0.395 30.605 31.823 -1.372 0.000 0.901 236 V HN 1.073 nan 8.190 nan 0.000 0.503 237 C N 2.502 121.576 119.300 -0.377 0.000 2.432 237 C HA -0.018 4.442 4.460 0.000 0.000 0.280 237 C C 1.940 176.957 174.990 0.045 0.000 1.353 237 C CA 0.542 59.534 59.018 -0.042 0.000 1.766 237 C CB -2.028 25.782 27.740 0.115 0.000 1.924 237 C HN 1.124 nan 8.230 nan 0.000 0.509 238 W N 1.156 122.532 121.300 0.127 0.000 3.077 238 W HA 0.360 5.020 4.660 0.000 0.000 0.245 238 W C 0.898 177.475 176.519 0.095 0.000 1.316 238 W CA 0.468 57.875 57.345 0.103 0.000 1.537 238 W CB -0.677 28.841 29.460 0.097 0.000 1.131 238 W HN 0.223 nan 8.180 nan 0.000 0.695 239 D N 0.473 120.796 120.400 -0.129 0.000 2.740 239 D HA 0.151 4.791 4.640 0.000 0.000 0.301 239 D C 0.226 176.542 176.300 0.027 0.000 1.408 239 D CA -0.377 53.613 54.000 -0.018 0.000 0.808 239 D CB 0.068 40.834 40.800 -0.056 0.000 1.128 239 D HN -0.071 nan 8.370 nan 0.000 0.465 240 R N 0.018 120.558 120.500 0.067 0.000 2.784 240 R HA 0.145 4.485 4.340 0.000 0.000 0.266 240 R C 0.200 176.608 176.300 0.180 0.000 1.044 240 R CA -0.401 55.795 56.100 0.161 0.000 1.151 240 R CB 0.418 30.827 30.300 0.182 0.000 1.037 240 R HN 0.107 nan 8.270 nan 0.000 0.478 241 F N 3.516 123.521 119.950 0.091 0.000 2.623 241 F HA 0.039 4.566 4.527 0.000 0.000 0.383 241 F C -1.772 174.080 175.800 0.086 0.000 1.077 241 F CA -1.677 56.322 58.000 -0.002 0.000 1.268 241 F CB 0.367 39.126 39.000 -0.402 0.000 1.053 241 F HN 0.324 nan 8.300 nan 0.000 0.571 242 P HA 0.201 nan 4.420 nan 0.000 0.264 242 P C 0.403 177.731 177.300 0.047 0.000 1.229 242 P CA 1.385 64.314 63.100 -0.284 0.000 0.780 242 P CB 0.383 31.782 31.700 -0.500 0.000 0.808 243 G N 2.689 111.589 108.800 0.167 0.000 2.259 243 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 243 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 243 G C 0.447 175.574 174.900 0.378 0.000 1.001 243 G CA -0.086 45.178 45.100 0.273 0.000 0.627 243 G HN 0.799 nan 8.290 nan 0.000 0.501 244 A N 0.437 123.510 122.820 0.421 0.000 2.425 244 A HA 0.531 4.851 4.320 0.000 0.000 0.242 244 A C 1.136 178.866 177.584 0.244 0.000 1.077 244 A CA 1.072 53.326 52.037 0.361 0.000 0.781 244 A CB 0.268 19.497 19.000 0.383 0.000 1.020 244 A HN 0.153 nan 8.150 nan 0.000 0.494 245 D N -0.947 119.571 120.400 0.197 0.000 2.162 245 D HA 0.129 4.769 4.640 0.000 0.000 0.203 245 D C 0.045 176.546 176.300 0.334 0.000 0.967 245 D CA 2.252 56.387 54.000 0.224 0.000 0.840 245 D CB -0.020 40.919 40.800 0.232 0.000 0.972 245 D HN 0.658 nan 8.370 nan 0.000 0.482 246 Y N -3.048 117.378 120.300 0.209 0.000 2.656 246 Y HA 0.646 5.197 4.550 0.000 0.000 0.334 246 Y C -1.240 174.805 175.900 0.241 0.000 1.179 246 Y CA -1.323 56.891 58.100 0.190 0.000 1.050 246 Y CB 0.951 39.496 38.460 0.141 0.000 1.308 246 Y HN -0.399 nan 8.280 nan 0.000 0.456 247 S N 1.096 117.019 115.700 0.372 0.000 2.557 247 S HA 0.489 4.959 4.470 0.000 0.000 0.291 247 S C -1.347 173.384 174.600 0.219 0.000 1.116 247 S CA -0.927 57.459 58.200 0.310 0.000 0.992 247 S CB 1.613 65.089 63.200 0.460 0.000 1.028 247 S HN 0.627 nan 8.310 nan 0.000 0.484 248 E N 1.446 121.709 120.200 0.104 0.000 2.212 248 E HA 0.700 5.050 4.350 0.000 0.000 0.268 248 E C -0.839 175.849 176.600 0.147 0.000 0.902 248 E CA -0.967 55.551 56.400 0.198 0.000 0.779 248 E CB 2.012 31.952 29.700 0.401 0.000 1.172 248 E HN 0.448 nan 8.360 nan 0.000 0.409 249 V N -1.251 118.822 119.914 0.266 0.000 3.114 249 V HA 0.656 4.776 4.120 0.000 0.000 0.308 249 V C -0.750 175.572 176.094 0.379 0.000 1.168 249 V CA -0.866 61.566 62.300 0.220 0.000 1.015 249 V CB 2.027 33.932 31.823 0.137 0.000 1.050 249 V HN 0.546 nan 8.190 nan 0.000 0.433 250 S N 1.360 117.267 115.700 0.344 0.000 2.520 250 S HA 0.474 4.944 4.470 0.000 0.000 0.324 250 S C -0.922 173.826 174.600 0.246 0.000 1.069 250 S CA -0.456 57.955 58.200 0.352 0.000 1.121 250 S CB 0.119 63.606 63.200 0.479 0.000 0.971 250 S HN 0.851 nan 8.310 nan 0.000 0.463 251 D N 3.654 124.149 120.400 0.158 0.000 2.347 251 D HA 0.284 4.924 4.640 0.000 0.000 0.235 251 D C -0.437 175.947 176.300 0.141 0.000 1.149 251 D CA -0.034 54.044 54.000 0.130 0.000 0.850 251 D CB 1.540 42.385 40.800 0.076 0.000 1.061 251 D HN 0.275 nan 8.370 nan 0.000 0.487 252 V N 3.404 123.406 119.914 0.147 0.000 2.383 252 V HA 0.148 4.268 4.120 0.000 0.000 0.275 252 V C 0.506 176.661 176.094 0.101 0.000 1.036 252 V CA -0.857 61.529 62.300 0.142 0.000 0.889 252 V CB 1.777 33.651 31.823 0.085 0.000 0.985 252 V HN 0.242 nan 8.190 nan 0.000 0.459 253 V N 6.897 126.887 119.914 0.126 0.000 2.485 253 V HA 0.144 4.264 4.120 0.000 0.000 0.287 253 V C 0.562 176.734 176.094 0.130 0.000 1.022 253 V CA 0.153 62.505 62.300 0.088 0.000 1.067 253 V CB 0.548 32.354 31.823 -0.027 0.000 0.967 253 V HN 0.697 nan 8.190 nan 0.000 0.479 254 M N 6.753 126.384 119.600 0.052 0.000 2.471 254 M HA 0.363 4.843 4.480 0.000 0.000 0.309 254 M C -1.439 174.751 176.300 -0.184 0.000 1.186 254 M CA -2.405 52.812 55.300 -0.139 0.000 1.008 254 M CB 0.868 33.389 32.600 -0.131 0.000 1.551 254 M HN 0.225 nan 8.290 nan 0.000 0.477 255 P HA -0.064 nan 4.420 nan 0.000 0.221 255 P C 1.260 178.421 177.300 -0.231 0.000 1.145 255 P CA 1.158 63.949 63.100 -0.515 0.000 0.795 255 P CB -0.230 30.974 31.700 -0.827 0.000 0.775 256 C N -3.712 115.445 119.300 -0.239 0.000 2.500 256 C HA 0.505 4.965 4.460 0.000 0.000 0.273 256 C C 2.077 177.078 174.990 0.018 0.000 1.428 256 C CA 0.213 59.250 59.018 0.032 0.000 1.766 256 C CB -1.448 26.399 27.740 0.179 0.000 1.817 256 C HN 0.397 nan 8.230 nan 0.000 0.543 257 G N 0.428 109.236 108.800 0.013 0.000 2.194 257 G HA2 -0.183 3.777 3.960 0.000 0.000 0.236 257 G HA3 -0.183 3.777 3.960 0.000 0.000 0.236 257 G C 0.194 175.086 174.900 -0.013 0.000 0.987 257 G CA 0.011 45.115 45.100 0.006 0.000 0.635 257 G HN 0.689 nan 8.290 nan 0.000 0.520 258 R N 0.191 120.678 120.500 -0.023 0.000 2.560 258 R HA 0.562 4.902 4.340 0.000 0.000 0.270 258 R C 0.735 177.081 176.300 0.078 0.000 1.074 258 R CA 0.113 56.193 56.100 -0.034 0.000 1.140 258 R CB 1.403 31.556 30.300 -0.244 0.000 1.073 258 R HN 0.589 nan 8.270 nan 0.000 0.527 259 V N 0.020 119.992 119.914 0.097 0.000 2.617 259 V HA 0.540 4.660 4.120 0.000 0.000 0.298 259 V C -0.569 175.658 176.094 0.222 0.000 1.048 259 V CA -1.018 61.362 62.300 0.135 0.000 0.964 259 V CB 1.452 33.333 31.823 0.096 0.000 1.004 259 V HN 0.474 nan 8.190 nan 0.000 0.466 260 L N 3.112 124.437 121.223 0.170 0.000 2.349 260 L HA 0.472 4.812 4.340 0.000 0.000 0.278 260 L C -0.010 176.929 176.870 0.115 0.000 0.996 260 L CA -0.262 54.660 54.840 0.135 0.000 0.825 260 L CB 1.588 43.636 42.059 -0.020 0.000 1.243 260 L HN 0.983 nan 8.230 nan 0.000 0.412 261 Q N 2.800 122.681 119.800 0.135 0.000 2.286 261 Q HA 0.161 4.501 4.340 0.000 0.000 0.265 261 Q C -0.433 175.656 176.000 0.148 0.000 1.080 261 Q CA 0.370 56.262 55.803 0.148 0.000 0.906 261 Q CB 0.713 29.545 28.738 0.156 0.000 1.227 261 Q HN 0.876 nan 8.270 nan 0.000 0.409 262 T N 1.799 116.464 114.554 0.184 0.000 2.975 262 T HA 0.377 4.727 4.350 0.000 0.000 0.257 262 T C -0.528 174.360 174.700 0.313 0.000 1.003 262 T CA 0.350 62.573 62.100 0.204 0.000 0.932 262 T CB 0.856 69.815 68.868 0.152 0.000 1.087 262 T HN 0.577 nan 8.240 nan 0.000 0.512 263 A N 0.558 123.517 122.820 0.232 0.000 2.486 263 A HA 0.790 5.110 4.320 0.000 0.000 0.300 263 A C -0.371 177.168 177.584 -0.075 0.000 1.048 263 A CA -0.669 51.384 52.037 0.026 0.000 0.696 263 A CB 1.559 20.446 19.000 -0.187 0.000 1.278 263 A HN 0.246 nan 8.150 nan 0.000 0.405 264 G N 0.780 109.466 108.800 -0.190 0.000 2.626 264 G HA2 0.594 4.554 3.960 0.000 0.000 0.304 264 G HA3 0.594 4.554 3.960 0.000 0.000 0.304 264 G C -1.138 173.335 174.900 -0.711 0.000 1.385 264 G CA -0.274 44.652 45.100 -0.290 0.000 0.957 264 G HN 0.620 nan 8.290 nan 0.000 0.504 265 I N 3.391 123.387 120.570 -0.957 0.000 2.439 265 I HA 0.356 4.526 4.170 0.000 0.000 0.285 265 I C -0.819 174.832 176.117 -0.776 0.000 1.021 265 I CA -0.806 59.998 61.300 -0.828 0.000 1.091 265 I CB 1.786 39.367 38.000 -0.699 0.000 1.242 265 I HN 0.426 nan 8.210 nan 0.000 0.439 266 H N 4.523 123.456 119.070 -0.228 0.000 2.600 266 H HA 0.336 4.892 4.556 0.000 0.000 0.357 266 H C -0.919 174.302 175.328 -0.178 0.000 1.106 266 H CA -0.835 55.099 56.048 -0.189 0.000 1.193 266 H CB 2.400 32.032 29.762 -0.216 0.000 1.594 266 H HN 0.394 nan 8.280 nan 0.000 0.526 267 N N 3.037 121.584 118.700 -0.255 0.000 2.485 267 N HA 0.115 4.855 4.740 0.000 0.000 0.243 267 N C 0.481 175.951 175.510 -0.067 0.000 0.987 267 N CA -0.309 52.589 53.050 -0.253 0.000 0.940 267 N CB 0.683 38.749 38.487 -0.701 0.000 1.122 267 N HN 0.563 nan 8.380 nan 0.000 0.509 268 L N 2.480 123.759 121.223 0.092 0.000 2.591 268 L HA 0.231 4.571 4.340 0.000 0.000 0.228 268 L C 1.597 178.557 176.870 0.151 0.000 1.133 268 L CA 0.190 55.148 54.840 0.196 0.000 0.880 268 L CB -0.753 41.447 42.059 0.235 0.000 1.033 268 L HN 0.735 nan 8.230 nan 0.000 0.450 269 G N 0.901 109.758 108.800 0.095 0.000 2.574 269 G HA2 -0.389 3.571 3.960 0.000 0.000 0.286 269 G HA3 -0.389 3.571 3.960 0.000 0.000 0.286 269 G C 0.368 175.067 174.900 -0.335 0.000 1.212 269 G CA 0.456 45.495 45.100 -0.101 0.000 0.979 269 G HN 0.386 nan 8.290 nan 0.000 0.557 270 Q N -0.254 119.315 119.800 -0.384 0.000 2.247 270 Q HA 0.285 4.625 4.340 0.000 0.000 0.211 270 Q C 2.572 178.461 176.000 -0.184 0.000 0.861 270 Q CA -0.077 55.542 55.803 -0.308 0.000 0.949 270 Q CB 0.557 29.094 28.738 -0.336 0.000 1.115 270 Q HN 0.551 nan 8.270 nan 0.000 0.507 271 R N -0.072 120.368 120.500 -0.100 0.000 2.080 271 R HA -0.134 4.207 4.340 0.000 0.000 0.236 271 R C 1.364 177.590 176.300 -0.123 0.000 1.137 271 R CA 1.687 57.714 56.100 -0.122 0.000 0.943 271 R CB -0.151 30.081 30.300 -0.112 0.000 0.846 271 R HN 0.188 nan 8.270 nan 0.000 0.431 272 F N 0.445 120.392 119.950 -0.005 0.000 2.234 272 F HA -0.137 4.390 4.527 0.000 0.000 0.299 272 F C 2.562 178.428 175.800 0.109 0.000 1.087 272 F CA 1.194 59.277 58.000 0.139 0.000 1.340 272 F CB -0.131 38.939 39.000 0.116 0.000 1.031 272 F HN -0.044 nan 8.300 nan 0.000 0.500 273 S N -1.019 114.741 115.700 0.099 0.000 2.382 273 S HA -0.207 4.263 4.470 0.000 0.000 0.228 273 S C 2.262 176.771 174.600 -0.151 0.000 1.027 273 S CA 1.349 59.571 58.200 0.037 0.000 0.991 273 S CB -0.522 62.697 63.200 0.032 0.000 0.823 273 S HN 0.367 nan 8.310 nan 0.000 0.469 274 S N 0.923 116.341 115.700 -0.470 0.000 2.355 274 S HA -0.107 4.363 4.470 0.000 0.000 0.222 274 S C 1.982 176.478 174.600 -0.174 0.000 1.031 274 S CA 1.732 59.626 58.200 -0.510 0.000 0.993 274 S CB -0.687 62.241 63.200 -0.453 0.000 0.859 274 S HN 0.581 nan 8.310 nan 0.000 0.453 275 T N 0.890 115.343 114.554 -0.167 0.000 2.746 275 T HA 0.013 4.363 4.350 0.000 0.000 0.267 275 T C 0.935 175.402 174.700 -0.389 0.000 1.039 275 T CA 1.272 63.196 62.100 -0.293 0.000 1.142 275 T CB -0.386 68.237 68.868 -0.408 0.000 0.866 275 T HN 0.465 nan 8.240 nan 0.000 0.444 276 F N 1.106 121.058 119.950 0.005 0.000 2.660 276 F HA 0.245 4.772 4.527 0.000 0.000 0.302 276 F C 0.166 175.981 175.800 0.026 0.000 1.103 276 F CA -0.606 57.397 58.000 0.005 0.000 1.340 276 F CB -0.335 38.680 39.000 0.025 0.000 1.048 276 F HN -0.013 nan 8.300 nan 0.000 0.551 277 D N 1.173 121.665 120.400 0.152 0.000 2.705 277 D HA -0.210 4.430 4.640 0.000 0.000 0.240 277 D C -0.371 176.056 176.300 0.212 0.000 1.137 277 D CA 0.606 54.714 54.000 0.180 0.000 0.677 277 D CB -1.365 39.502 40.800 0.111 0.000 1.049 277 D HN 0.258 nan 8.370 nan 0.000 0.427 278 I N 0.668 121.399 120.570 0.267 0.000 2.301 278 I HA 0.299 4.469 4.170 0.000 0.000 0.292 278 I C 0.464 176.768 176.117 0.311 0.000 1.046 278 I CA -0.285 61.173 61.300 0.263 0.000 1.282 278 I CB 0.582 38.733 38.000 0.253 0.000 1.409 278 I HN -0.013 nan 8.210 nan 0.000 0.484 279 L N 7.568 128.914 121.223 0.206 0.000 2.422 279 L HA 0.528 4.868 4.340 0.000 0.000 0.264 279 L C -1.121 175.853 176.870 0.174 0.000 0.984 279 L CA -0.951 53.951 54.840 0.102 0.000 0.819 279 L CB 2.297 44.337 42.059 -0.032 0.000 1.330 279 L HN 0.483 nan 8.230 nan 0.000 0.410 280 Y N 1.092 121.421 120.300 0.048 0.000 2.499 280 Y HA 0.856 5.406 4.550 0.000 0.000 0.347 280 Y C -0.395 175.547 175.900 0.070 0.000 0.987 280 Y CA -1.300 56.840 58.100 0.067 0.000 1.044 280 Y CB 1.570 40.083 38.460 0.088 0.000 1.245 280 Y HN 0.553 nan 8.280 nan 0.000 0.461 281 A N 4.184 127.104 122.820 0.165 0.000 2.354 281 A HA 0.330 4.650 4.320 0.000 0.000 0.281 281 A C -0.039 177.725 177.584 0.300 0.000 1.174 281 A CA -0.592 51.512 52.037 0.112 0.000 0.828 281 A CB -0.710 18.370 19.000 0.132 0.000 1.099 281 A HN 0.888 nan 8.150 nan 0.000 0.516 282 N N 2.525 121.285 118.700 0.101 0.000 2.328 282 N HA 0.115 4.855 4.740 0.000 0.000 0.277 282 N C 0.513 176.011 175.510 -0.021 0.000 1.286 282 N CA -0.063 53.081 53.050 0.157 0.000 0.949 282 N CB 0.215 38.717 38.487 0.025 0.000 1.136 282 N HN 0.502 nan 8.380 nan 0.000 0.550 283 K N -1.273 118.918 120.400 -0.348 0.000 2.147 283 K HA 0.007 4.327 4.320 0.000 0.000 0.205 283 K C 1.355 177.877 176.600 -0.130 0.000 1.049 283 K CA 1.470 57.511 56.287 -0.410 0.000 0.936 283 K CB -0.279 31.939 32.500 -0.470 0.000 0.722 283 K HN 0.644 nan 8.250 nan 0.000 0.446 284 A N 0.971 123.739 122.820 -0.088 0.000 2.238 284 A HA -0.010 4.310 4.320 0.000 0.000 0.208 284 A C 0.475 178.048 177.584 -0.019 0.000 1.177 284 A CA 0.309 52.319 52.037 -0.043 0.000 0.804 284 A CB -0.340 18.635 19.000 -0.042 0.000 0.823 284 A HN 0.481 nan 8.150 nan 0.000 0.482 285 N N -0.230 118.470 118.700 -0.000 0.000 2.776 285 N HA -0.152 4.588 4.740 0.000 0.000 0.250 285 N C -0.699 174.802 175.510 -0.016 0.000 1.112 285 N CA 1.245 54.306 53.050 0.018 0.000 0.733 285 N CB -1.611 36.891 38.487 0.025 0.000 1.097 285 N HN 0.752 nan 8.380 nan 0.000 0.558 286 E N -0.117 120.057 120.200 -0.044 0.000 2.313 286 E HA 0.262 4.612 4.350 0.000 0.000 0.276 286 E C -0.292 176.227 176.600 -0.135 0.000 1.031 286 E CA -0.360 55.994 56.400 -0.077 0.000 0.857 286 E CB 1.087 30.738 29.700 -0.081 0.000 1.040 286 E HN 0.170 nan 8.360 nan 0.000 0.408 287 S N 2.130 117.744 115.700 -0.144 0.000 2.474 287 S HA 0.272 4.742 4.470 0.000 0.000 0.276 287 S C -0.569 173.848 174.600 -0.305 0.000 1.227 287 S CA -0.602 57.475 58.200 -0.203 0.000 1.050 287 S CB 0.243 63.357 63.200 -0.144 0.000 0.939 287 S HN 0.285 nan 8.310 nan 0.000 0.490 288 V N 5.687 125.313 119.914 -0.481 0.000 2.735 288 V HA 0.387 4.507 4.120 0.000 0.000 0.310 288 V C -0.614 175.270 176.094 -0.350 0.000 1.061 288 V CA -1.028 60.985 62.300 -0.479 0.000 0.913 288 V CB 1.877 33.316 31.823 -0.642 0.000 1.005 288 V HN 0.764 nan 8.190 nan 0.000 0.428 289 H N 4.998 124.045 119.070 -0.037 0.000 2.800 289 H HA 0.309 4.865 4.556 0.000 0.000 0.291 289 H C -2.289 173.166 175.328 0.212 0.000 1.076 289 H CA -1.757 54.334 56.048 0.073 0.000 1.452 289 H CB 1.486 31.263 29.762 0.026 0.000 1.461 289 H HN 0.421 nan 8.280 nan 0.000 0.488 290 P HA 0.050 nan 4.420 nan 0.000 0.274 290 P C -0.474 177.025 177.300 0.331 0.000 1.246 290 P CA -0.312 63.083 63.100 0.491 0.000 0.795 290 P CB 0.903 32.816 31.700 0.355 0.000 1.006 291 Y N -0.166 120.264 120.300 0.216 0.000 2.301 291 Y HA 0.339 4.889 4.550 0.000 0.000 0.325 291 Y C 0.736 176.743 175.900 0.177 0.000 1.203 291 Y CA 0.150 58.363 58.100 0.189 0.000 1.255 291 Y CB 0.586 39.162 38.460 0.194 0.000 1.232 291 Y HN 0.098 nan 8.280 nan 0.000 0.501 292 L N 2.666 124.018 121.223 0.216 0.000 2.346 292 L HA 0.659 4.999 4.340 0.000 0.000 0.274 292 L C -0.193 176.798 176.870 0.202 0.000 1.007 292 L CA -0.752 54.150 54.840 0.104 0.000 0.818 292 L CB 2.120 44.034 42.059 -0.241 0.000 1.284 292 L HN 0.709 nan 8.230 nan 0.000 0.424 293 T N -1.177 113.529 114.554 0.254 0.000 2.906 293 T HA 0.796 5.146 4.350 0.000 0.000 0.295 293 T C -0.509 174.280 174.700 0.149 0.000 1.075 293 T CA -0.784 61.465 62.100 0.249 0.000 1.005 293 T CB 1.934 71.034 68.868 0.387 0.000 1.136 293 T HN 0.865 nan 8.240 nan 0.000 0.498 294 C N -0.229 119.048 119.300 -0.037 0.000 3.288 294 C HA 1.023 5.483 4.460 0.000 0.000 0.318 294 C C -0.693 173.853 174.990 -0.740 0.000 1.356 294 C CA -0.657 58.094 59.018 -0.445 0.000 1.359 294 C CB 0.718 28.071 27.740 -0.644 0.000 1.688 294 C HN 1.534 nan 8.230 nan 0.000 0.467 295 A N 0.502 122.709 122.820 -1.022 0.000 2.455 295 A HA 0.985 5.305 4.320 0.000 0.000 0.300 295 A C -0.438 176.687 177.584 -0.765 0.000 1.040 295 A CA 0.342 51.770 52.037 -1.016 0.000 0.697 295 A CB 1.386 19.470 19.000 -1.528 0.000 1.265 295 A HN 2.500 nan 8.150 nan 0.000 0.407 296 G N 0.910 109.347 108.800 -0.605 0.000 2.687 296 G HA2 0.687 4.647 3.960 0.000 0.000 0.301 296 G HA3 0.687 4.647 3.960 0.000 0.000 0.301 296 G C -0.774 173.942 174.900 -0.307 0.000 1.416 296 G CA -0.405 44.340 45.100 -0.592 0.000 1.005 296 G HN 1.483 nan 8.290 nan 0.000 0.509 297 I N -0.104 120.324 120.570 -0.237 0.000 2.647 297 I HA 0.880 5.051 4.170 0.000 0.000 0.295 297 I C -0.011 176.166 176.117 0.100 0.000 1.078 297 I CA -0.919 60.376 61.300 -0.008 0.000 1.048 297 I CB 2.467 40.488 38.000 0.034 0.000 1.239 297 I HN 0.557 nan 8.210 nan 0.000 0.421 298 S N 1.512 117.331 115.700 0.199 0.000 2.874 298 S HA 0.425 4.895 4.470 0.000 0.000 0.318 298 S C 1.087 175.811 174.600 0.205 0.000 1.109 298 S CA 0.193 58.553 58.200 0.266 0.000 0.878 298 S CB 0.976 64.360 63.200 0.308 0.000 1.307 298 S HN 0.860 nan 8.310 nan 0.000 0.592 299 T N -0.718 113.978 114.554 0.237 0.000 2.946 299 T HA -0.060 4.290 4.350 0.000 0.000 0.271 299 T C 1.571 176.364 174.700 0.156 0.000 1.104 299 T CA 0.969 63.214 62.100 0.242 0.000 1.114 299 T CB -0.619 68.438 68.868 0.315 0.000 0.867 299 T HN 0.592 nan 8.240 nan 0.000 0.513 300 R N 0.572 121.139 120.500 0.110 0.000 2.159 300 R HA -0.021 4.319 4.340 0.000 0.000 0.237 300 R C 2.413 178.697 176.300 -0.028 0.000 1.131 300 R CA 1.199 57.319 56.100 0.033 0.000 0.982 300 R CB -0.778 29.542 30.300 0.034 0.000 0.868 300 R HN 0.360 nan 8.270 nan 0.000 0.453 301 V N 1.246 121.156 119.914 -0.006 0.000 2.295 301 V HA -0.249 3.871 4.120 0.000 0.000 0.246 301 V C 2.182 178.248 176.094 -0.047 0.000 1.049 301 V CA 1.624 63.872 62.300 -0.087 0.000 1.024 301 V CB -0.510 31.301 31.823 -0.019 0.000 0.648 301 V HN 0.240 nan 8.190 nan 0.000 0.447 302 L N 0.966 122.212 121.223 0.037 0.000 2.017 302 L HA -0.091 4.249 4.340 0.000 0.000 0.208 302 L C 2.506 179.417 176.870 0.070 0.000 1.073 302 L CA 2.318 57.200 54.840 0.070 0.000 0.745 302 L CB -1.073 41.057 42.059 0.118 0.000 0.894 302 L HN 0.226 nan 8.230 nan 0.000 0.432 303 A N -1.098 121.777 122.820 0.091 0.000 1.903 303 A HA -0.311 4.009 4.320 0.000 0.000 0.219 303 A C 2.422 180.017 177.584 0.018 0.000 1.191 303 A CA 2.207 54.340 52.037 0.159 0.000 0.638 303 A CB -1.592 17.457 19.000 0.083 0.000 0.823 303 A HN 0.652 nan 8.150 nan 0.000 0.451 304 C N -1.317 117.838 119.300 -0.241 0.000 2.436 304 C HA 0.042 4.502 4.460 0.000 0.000 0.277 304 C C 3.370 177.975 174.990 -0.643 0.000 1.241 304 C CA 0.914 59.575 59.018 -0.596 0.000 1.721 304 C CB -1.445 25.610 27.740 -1.142 0.000 2.043 304 C HN 0.727 nan 8.230 nan 0.000 0.472 305 A N 0.288 122.819 122.820 -0.483 0.000 1.908 305 A HA -0.141 4.179 4.320 0.000 0.000 0.218 305 A C 2.115 179.730 177.584 0.051 0.000 1.181 305 A CA 1.682 53.660 52.037 -0.098 0.000 0.627 305 A CB -0.648 18.471 19.000 0.200 0.000 0.818 305 A HN 0.649 nan 8.150 nan 0.000 0.445 306 L N -0.898 120.382 121.223 0.095 0.000 2.072 306 L HA -0.109 4.231 4.340 0.000 0.000 0.205 306 L C 2.808 179.856 176.870 0.297 0.000 1.079 306 L CA 1.435 56.403 54.840 0.214 0.000 0.752 306 L CB -0.489 41.691 42.059 0.202 0.000 0.906 306 L HN 0.319 nan 8.230 nan 0.000 0.436 307 S N 0.005 115.855 115.700 0.249 0.000 2.371 307 S HA -0.015 4.455 4.470 0.000 0.000 0.224 307 S C 1.968 176.483 174.600 -0.142 0.000 1.029 307 S CA 0.956 59.343 58.200 0.311 0.000 0.978 307 S CB -0.076 63.331 63.200 0.344 0.000 0.833 307 S HN 0.261 nan 8.310 nan 0.000 0.466 308 I N 0.774 121.155 120.570 -0.315 0.000 2.286 308 I HA -0.131 4.039 4.170 0.000 0.000 0.245 308 I C 2.097 177.972 176.117 -0.403 0.000 1.104 308 I CA 1.070 62.075 61.300 -0.492 0.000 1.397 308 I CB -0.297 37.361 38.000 -0.571 0.000 1.072 308 I HN 0.318 nan 8.210 nan 0.000 0.417 309 H N 0.549 119.575 119.070 -0.074 0.000 2.525 309 H HA 0.174 4.730 4.556 0.000 0.000 0.275 309 H C 1.370 176.703 175.328 0.008 0.000 0.984 309 H CA 0.370 56.402 56.048 -0.026 0.000 1.264 309 H CB -0.551 29.224 29.762 0.022 0.000 1.432 309 H HN 0.207 nan 8.280 nan 0.000 0.549 310 G N 1.705 110.592 108.800 0.146 0.000 2.562 310 G HA2 0.178 4.138 3.960 0.000 0.000 0.233 310 G HA3 0.178 4.138 3.960 0.000 0.000 0.233 310 G C -0.042 174.905 174.900 0.078 0.000 1.266 310 G CA 0.138 45.397 45.100 0.263 0.000 0.852 310 G HN 0.401 nan 8.290 nan 0.000 0.581 311 D N -2.434 118.133 120.400 0.279 0.000 2.837 311 D HA 0.299 4.939 4.640 0.000 0.000 0.294 311 D C 1.483 178.048 176.300 0.442 0.000 1.158 311 D CA 0.146 54.264 54.000 0.197 0.000 1.073 311 D CB 0.192 41.080 40.800 0.147 0.000 1.419 311 D HN 0.404 nan 8.370 nan 0.000 0.584 312 S N -1.518 114.378 115.700 0.327 0.000 2.419 312 S HA -0.015 4.455 4.470 0.000 0.000 0.235 312 S C 1.861 176.746 174.600 0.475 0.000 1.019 312 S CA 1.125 59.560 58.200 0.393 0.000 0.982 312 S CB -1.090 62.243 63.200 0.220 0.000 0.789 312 S HN 0.712 nan 8.310 nan 0.000 0.490 313 G N 0.104 109.119 108.800 0.359 0.000 2.985 313 G HA2 0.506 4.466 3.960 0.000 0.000 0.209 313 G HA3 0.506 4.466 3.960 0.000 0.000 0.209 313 G C 0.803 175.787 174.900 0.139 0.000 1.165 313 G CA 0.153 45.417 45.100 0.273 0.000 0.776 313 G HN 1.182 nan 8.290 nan 0.000 0.541 314 G N -0.409 108.500 108.800 0.183 0.000 2.456 314 G HA2 -0.140 3.820 3.960 0.000 0.000 0.204 314 G HA3 -0.140 3.820 3.960 0.000 0.000 0.204 314 G C -0.281 174.634 174.900 0.026 0.000 1.193 314 G CA -0.488 44.423 45.100 -0.315 0.000 1.220 314 G HN 0.411 nan 8.290 nan 0.000 0.565 315 L N 0.407 121.561 121.223 -0.115 0.000 2.436 315 L HA 0.623 4.963 4.340 0.000 0.000 0.265 315 L C 0.107 177.047 176.870 0.116 0.000 1.168 315 L CA -0.745 54.125 54.840 0.050 0.000 0.815 315 L CB 1.350 43.400 42.059 -0.014 0.000 1.109 315 L HN 0.400 nan 8.230 nan 0.000 0.462 316 V N 3.986 124.009 119.914 0.183 0.000 2.501 316 V HA 0.301 4.421 4.120 0.000 0.000 0.277 316 V C -0.200 176.010 176.094 0.193 0.000 1.004 316 V CA -0.316 62.103 62.300 0.199 0.000 0.862 316 V CB 1.480 33.419 31.823 0.192 0.000 1.035 316 V HN 0.482 nan 8.190 nan 0.000 0.448 317 L N 6.520 127.869 121.223 0.211 0.000 2.276 317 L HA 0.496 4.836 4.340 0.000 0.000 0.286 317 L C -2.271 174.718 176.870 0.198 0.000 1.061 317 L CA -1.767 53.177 54.840 0.173 0.000 0.807 317 L CB 1.614 43.751 42.059 0.129 0.000 1.177 317 L HN 0.332 nan 8.230 nan 0.000 0.429 318 P HA 0.058 nan 4.420 nan 0.000 0.267 318 P C -2.056 175.358 177.300 0.189 0.000 1.200 318 P CA -0.983 62.158 63.100 0.069 0.000 0.772 318 P CB 0.161 31.880 31.700 0.033 0.000 0.855 319 P HA -0.194 nan 4.420 nan 0.000 0.216 319 P C 1.505 178.988 177.300 0.304 0.000 1.153 319 P CA 0.926 64.222 63.100 0.327 0.000 0.858 319 P CB -0.250 31.582 31.700 0.220 0.000 0.789 320 L N 0.173 121.511 121.223 0.192 0.000 2.051 320 L HA -0.168 4.172 4.340 0.000 0.000 0.214 320 L C 1.816 178.765 176.870 0.132 0.000 1.076 320 L CA 1.990 56.914 54.840 0.141 0.000 0.758 320 L CB -1.046 41.059 42.059 0.076 0.000 0.890 320 L HN 0.014 nan 8.230 nan 0.000 0.433 321 I N -3.070 117.575 120.570 0.125 0.000 3.941 321 I HA 0.441 4.611 4.170 0.000 0.000 0.335 321 I C 0.729 176.916 176.117 0.116 0.000 1.402 321 I CA -0.210 61.166 61.300 0.126 0.000 1.112 321 I CB -0.413 37.625 38.000 0.064 0.000 1.043 321 I HN 0.128 nan 8.210 nan 0.000 0.395 322 A N 2.554 125.396 122.820 0.037 0.000 2.350 322 A HA 0.487 4.807 4.320 0.000 0.000 0.293 322 A C -1.590 175.718 177.584 -0.459 0.000 1.231 322 A CA -1.162 50.783 52.037 -0.154 0.000 0.883 322 A CB -0.044 18.908 19.000 -0.080 0.000 1.133 322 A HN 0.126 nan 8.150 nan 0.000 0.533 323 P HA -0.054 nan 4.420 nan 0.000 0.218 323 P C -0.094 176.767 177.300 -0.731 0.000 1.148 323 P CA 1.220 63.512 63.100 -1.346 0.000 0.822 323 P CB 0.127 31.152 31.700 -1.124 0.000 0.784 324 I N -1.854 118.476 120.570 -0.401 0.000 2.439 324 I HA 0.185 4.355 4.170 0.000 0.000 0.283 324 I C 0.992 176.993 176.117 -0.193 0.000 1.023 324 I CA -0.546 60.607 61.300 -0.244 0.000 1.100 324 I CB 1.508 39.453 38.000 -0.091 0.000 1.238 324 I HN -0.123 nan 8.210 nan 0.000 0.445 325 H N 3.954 122.968 119.070 -0.092 0.000 2.389 325 H HA 0.068 4.624 4.556 0.000 0.000 0.299 325 H C -0.066 175.195 175.328 -0.111 0.000 1.081 325 H CA 0.989 56.988 56.048 -0.081 0.000 1.345 325 H CB 0.386 30.113 29.762 -0.058 0.000 1.393 325 H HN 0.232 nan 8.280 nan 0.000 0.520 326 V N 0.906 120.826 119.914 0.011 0.000 2.668 326 V HA 0.183 4.303 4.120 0.000 0.000 0.304 326 V C -1.051 174.973 176.094 -0.118 0.000 1.071 326 V CA -0.879 61.385 62.300 -0.060 0.000 0.894 326 V CB 2.602 34.401 31.823 -0.039 0.000 1.008 326 V HN -0.053 nan 8.190 nan 0.000 0.425 327 V N 6.802 126.600 119.914 -0.193 0.000 2.370 327 V HA 0.603 4.723 4.120 0.000 0.000 0.283 327 V C -0.346 175.620 176.094 -0.213 0.000 1.023 327 V CA -0.289 61.832 62.300 -0.298 0.000 0.857 327 V CB 1.372 32.791 31.823 -0.673 0.000 0.985 327 V HN 0.733 nan 8.190 nan 0.000 0.443 328 I N 7.855 128.334 120.570 -0.151 0.000 2.336 328 I HA 0.455 4.625 4.170 0.000 0.000 0.292 328 I C -0.408 175.668 176.117 -0.067 0.000 0.991 328 I CA -0.337 60.911 61.300 -0.086 0.000 1.227 328 I CB 1.503 39.474 38.000 -0.049 0.000 1.366 328 I HN 0.434 nan 8.210 nan 0.000 0.466 329 I N 8.251 128.801 120.570 -0.033 0.000 2.382 329 I HA 0.313 4.483 4.170 0.000 0.000 0.285 329 I C -2.363 173.790 176.117 0.060 0.000 1.007 329 I CA -2.094 59.217 61.300 0.018 0.000 1.142 329 I CB 1.646 39.666 38.000 0.032 0.000 1.289 329 I HN 0.245 nan 8.210 nan 0.000 0.453 330 P HA 0.208 nan 4.420 nan 0.000 0.271 330 P C -0.623 176.761 177.300 0.141 0.000 1.226 330 P CA 0.025 63.208 63.100 0.138 0.000 0.765 330 P CB 0.396 32.247 31.700 0.252 0.000 0.835 331 I N -1.733 118.877 120.570 0.067 0.000 2.648 331 I HA 0.775 4.945 4.170 0.000 0.000 0.304 331 I C 0.918 177.028 176.117 -0.012 0.000 1.009 331 I CA -0.944 60.384 61.300 0.045 0.000 1.114 331 I CB 1.619 39.642 38.000 0.038 0.000 1.293 331 I HN 0.576 nan 8.210 nan 0.000 0.449 332 G N 3.002 111.786 108.800 -0.026 0.000 2.168 332 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 332 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 332 G C 0.227 175.042 174.900 -0.142 0.000 0.997 332 G CA 0.230 45.292 45.100 -0.063 0.000 0.708 332 G HN 0.834 nan 8.290 nan 0.000 0.520 333 C N -0.743 118.398 119.300 -0.264 0.000 2.500 333 C HA 0.705 5.165 4.460 0.000 0.000 0.367 333 C C 2.035 176.736 174.990 -0.482 0.000 1.283 333 C CA 0.872 59.589 59.018 -0.502 0.000 2.456 333 C CB 0.641 27.762 27.740 -1.031 0.000 2.457 333 C HN 2.077 nan 8.230 nan 0.000 0.632 334 G N 1.181 109.720 108.800 -0.435 0.000 2.143 334 G HA2 -0.205 3.755 3.960 0.000 0.000 0.249 334 G HA3 -0.205 3.755 3.960 0.000 0.000 0.249 334 G C -0.036 174.791 174.900 -0.122 0.000 0.981 334 G CA 0.202 45.158 45.100 -0.239 0.000 0.665 334 G HN 0.762 nan 8.290 nan 0.000 0.528 335 K N 0.241 120.571 120.400 -0.118 0.000 2.180 335 K HA 0.387 4.707 4.320 0.000 0.000 0.251 335 K C 0.714 177.282 176.600 -0.053 0.000 1.014 335 K CA -0.287 55.958 56.287 -0.070 0.000 0.913 335 K CB 0.578 33.040 32.500 -0.064 0.000 1.008 335 K HN 0.142 nan 8.250 nan 0.000 0.490 336 K N 2.480 122.858 120.400 -0.036 0.000 2.416 336 K HA -0.014 4.306 4.320 0.000 0.000 0.283 336 K C -0.442 176.142 176.600 -0.026 0.000 1.037 336 K CA 0.142 56.413 56.287 -0.026 0.000 0.995 336 K CB 0.212 32.701 32.500 -0.018 0.000 0.938 336 K HN 0.551 nan 8.250 nan 0.000 0.475 337 N N 2.188 120.874 118.700 -0.024 0.000 2.740 337 N HA -0.212 4.528 4.740 0.000 0.000 0.248 337 N C -0.750 174.744 175.510 -0.027 0.000 1.062 337 N CA 0.745 53.782 53.050 -0.021 0.000 0.704 337 N CB -1.121 37.356 38.487 -0.016 0.000 0.968 337 N HN 0.589 nan 8.380 nan 0.000 0.547 338 N N -0.177 118.501 118.700 -0.037 0.000 2.433 338 N HA 0.205 4.945 4.740 0.000 0.000 0.270 338 N C 0.920 176.398 175.510 -0.053 0.000 1.354 338 N CA -0.127 52.895 53.050 -0.046 0.000 0.889 338 N CB 0.473 38.925 38.487 -0.058 0.000 1.285 338 N HN 0.098 nan 8.380 nan 0.000 0.503 339 Q N 0.068 119.844 119.800 -0.039 0.000 2.167 339 Q HA -0.016 4.325 4.340 0.000 0.000 0.202 339 Q C 1.589 177.573 176.000 -0.027 0.000 0.970 339 Q CA 1.146 56.929 55.803 -0.034 0.000 0.855 339 Q CB 0.083 28.810 28.738 -0.018 0.000 0.911 339 Q HN 0.497 nan 8.270 nan 0.000 0.438 340 E N -0.573 119.614 120.200 -0.023 0.000 2.047 340 E HA -0.173 4.177 4.350 0.000 0.000 0.191 340 E C 1.916 178.503 176.600 -0.021 0.000 0.987 340 E CA 1.118 57.508 56.400 -0.017 0.000 0.799 340 E CB -0.065 29.627 29.700 -0.014 0.000 0.752 340 E HN 0.272 nan 8.360 nan 0.000 0.449 341 S N 0.431 116.113 115.700 -0.029 0.000 2.368 341 S HA -0.180 4.290 4.470 0.000 0.000 0.225 341 S C 1.448 176.023 174.600 -0.042 0.000 1.030 341 S CA 1.684 59.864 58.200 -0.033 0.000 0.999 341 S CB -0.341 62.836 63.200 -0.039 0.000 0.844 341 S HN 0.268 nan 8.310 nan 0.000 0.459 342 D N 1.219 121.582 120.400 -0.061 0.000 2.104 342 D HA -0.117 4.523 4.640 0.000 0.000 0.194 342 D C 2.275 178.560 176.300 -0.025 0.000 0.994 342 D CA 1.295 55.248 54.000 -0.078 0.000 0.830 342 D CB -0.609 40.117 40.800 -0.122 0.000 0.959 342 D HN 0.581 nan 8.370 nan 0.000 0.452 343 Q N 0.037 119.830 119.800 -0.011 0.000 2.135 343 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 343 Q C 2.256 178.260 176.000 0.008 0.000 0.981 343 Q CA 1.168 56.976 55.803 0.008 0.000 0.856 343 Q CB -0.114 28.628 28.738 0.007 0.000 0.902 343 Q HN 0.462 nan 8.270 nan 0.000 0.425 344 Q N -0.388 119.411 119.800 -0.002 0.000 2.079 344 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 344 Q C 2.227 178.228 176.000 0.002 0.000 0.974 344 Q CA 1.289 57.091 55.803 -0.001 0.000 0.840 344 Q CB 0.063 28.798 28.738 -0.006 0.000 0.898 344 Q HN 0.185 nan 8.270 nan 0.000 0.430 345 V N 1.123 121.036 119.914 -0.002 0.000 2.270 345 V HA -0.254 3.866 4.120 0.000 0.000 0.245 345 V C 2.183 178.291 176.094 0.023 0.000 1.043 345 V CA 1.587 63.890 62.300 0.004 0.000 1.014 345 V CB -0.509 31.309 31.823 -0.009 0.000 0.645 345 V HN 0.345 nan 8.190 nan 0.000 0.447 346 L N 0.370 121.616 121.223 0.038 0.000 2.083 346 L HA -0.107 4.233 4.340 0.000 0.000 0.209 346 L C 2.625 179.519 176.870 0.040 0.000 1.083 346 L CA 1.661 56.539 54.840 0.064 0.000 0.752 346 L CB -1.159 40.958 42.059 0.098 0.000 0.899 346 L HN 0.492 nan 8.230 nan 0.000 0.433 347 G N 0.035 108.851 108.800 0.027 0.000 2.418 347 G HA2 -0.317 3.643 3.960 0.000 0.000 0.217 347 G HA3 -0.317 3.643 3.960 0.000 0.000 0.217 347 G C 1.685 176.593 174.900 0.014 0.000 1.158 347 G CA 0.930 46.041 45.100 0.018 0.000 0.771 347 G HN 0.190 nan 8.290 nan 0.000 0.545 348 K N 0.178 120.585 120.400 0.012 0.000 2.103 348 K HA 0.105 4.425 4.320 0.000 0.000 0.204 348 K C 2.509 179.114 176.600 0.008 0.000 1.052 348 K CA 0.671 56.963 56.287 0.008 0.000 0.945 348 K CB -0.564 31.939 32.500 0.005 0.000 0.722 348 K HN 0.122 nan 8.250 nan 0.000 0.443 349 V N 2.006 121.928 119.914 0.014 0.000 2.324 349 V HA -0.317 3.803 4.120 0.000 0.000 0.250 349 V C 1.814 177.913 176.094 0.007 0.000 1.060 349 V CA 2.099 64.406 62.300 0.013 0.000 1.042 349 V CB -0.633 31.206 31.823 0.026 0.000 0.650 349 V HN 0.419 nan 8.190 nan 0.000 0.450 350 N N -0.022 118.684 118.700 0.011 0.000 2.142 350 N HA -0.146 4.594 4.740 0.000 0.000 0.186 350 N C 1.835 177.347 175.510 0.003 0.000 1.023 350 N CA 1.389 54.444 53.050 0.007 0.000 0.852 350 N CB -0.257 38.236 38.487 0.010 0.000 0.998 350 N HN 0.614 nan 8.380 nan 0.000 0.424 351 E N 0.578 120.780 120.200 0.004 0.000 2.110 351 E HA -0.056 4.294 4.350 0.000 0.000 0.193 351 E C 1.973 178.572 176.600 -0.001 0.000 0.988 351 E CA 0.517 56.918 56.400 0.002 0.000 0.804 351 E CB -0.013 29.688 29.700 0.002 0.000 0.745 351 E HN 0.358 nan 8.360 nan 0.000 0.458 352 I N 1.111 121.680 120.570 -0.002 0.000 2.163 352 I HA -0.258 3.912 4.170 0.000 0.000 0.240 352 I C 2.606 178.718 176.117 -0.008 0.000 1.081 352 I CA 0.917 62.213 61.300 -0.006 0.000 1.353 352 I CB -0.376 37.619 38.000 -0.008 0.000 1.054 352 I HN 0.084 nan 8.210 nan 0.000 0.407 353 A N 0.653 123.469 122.820 -0.007 0.000 1.883 353 A HA -0.265 4.055 4.320 0.000 0.000 0.217 353 A C 1.955 179.537 177.584 -0.004 0.000 1.186 353 A CA 2.250 54.282 52.037 -0.008 0.000 0.624 353 A CB -0.659 18.335 19.000 -0.009 0.000 0.822 353 A HN 0.373 nan 8.150 nan 0.000 0.444 354 D N -0.755 119.644 120.400 -0.002 0.000 2.117 354 D HA -0.083 4.557 4.640 0.000 0.000 0.198 354 D C 2.063 178.362 176.300 -0.000 0.000 0.982 354 D CA 1.805 55.805 54.000 0.000 0.000 0.828 354 D CB -0.713 40.087 40.800 0.001 0.000 0.967 354 D HN 0.406 nan 8.370 nan 0.000 0.464 355 T N 1.452 116.005 114.554 -0.002 0.000 2.674 355 T HA -0.082 4.269 4.350 0.000 0.000 0.265 355 T C 2.224 176.921 174.700 -0.005 0.000 1.039 355 T CA 0.636 62.734 62.100 -0.004 0.000 1.150 355 T CB -0.335 68.530 68.868 -0.005 0.000 0.864 355 T HN 0.125 nan 8.240 nan 0.000 0.427 356 L N 0.312 121.530 121.223 -0.007 0.000 2.083 356 L HA -0.123 4.217 4.340 0.000 0.000 0.209 356 L C 2.644 179.514 176.870 0.001 0.000 1.083 356 L CA 1.437 56.272 54.840 -0.009 0.000 0.752 356 L CB -0.495 41.557 42.059 -0.011 0.000 0.899 356 L HN 0.256 nan 8.230 nan 0.000 0.433 357 K N -0.428 119.976 120.400 0.006 0.000 2.021 357 K HA -0.033 4.287 4.320 0.000 0.000 0.205 357 K C 2.326 178.933 176.600 0.012 0.000 1.047 357 K CA 1.434 57.730 56.287 0.015 0.000 0.943 357 K CB -0.058 32.450 32.500 0.013 0.000 0.725 357 K HN 0.125 nan 8.250 nan 0.000 0.439 358 S N 1.111 116.814 115.700 0.006 0.000 2.371 358 S HA -0.024 4.446 4.470 0.000 0.000 0.224 358 S C 1.755 176.357 174.600 0.002 0.000 1.029 358 S CA 1.027 59.230 58.200 0.005 0.000 0.978 358 S CB 0.037 63.239 63.200 0.004 0.000 0.833 358 S HN 0.163 nan 8.310 nan 0.000 0.466 359 K N 0.777 121.176 120.400 -0.001 0.000 2.262 359 K HA 0.285 4.605 4.320 0.000 0.000 0.200 359 K C 1.562 178.156 176.600 -0.010 0.000 1.049 359 K CA 0.541 56.825 56.287 -0.005 0.000 0.979 359 K CB -0.061 32.436 32.500 -0.006 0.000 0.773 359 K HN 0.353 nan 8.250 nan 0.000 0.474 360 L N -1.059 120.157 121.223 -0.011 0.000 2.701 360 L HA 0.229 4.569 4.340 0.000 0.000 0.238 360 L C 0.964 177.826 176.870 -0.014 0.000 1.106 360 L CA 0.337 55.164 54.840 -0.021 0.000 0.898 360 L CB 0.308 42.347 42.059 -0.033 0.000 1.188 360 L HN 0.240 nan 8.230 nan 0.000 0.508 361 G N 1.390 110.194 108.800 0.006 0.000 2.160 361 G HA2 -0.263 3.697 3.960 0.000 0.000 0.251 361 G HA3 -0.263 3.697 3.960 0.000 0.000 0.251 361 G C 0.196 175.136 174.900 0.066 0.000 1.008 361 G CA -0.027 45.091 45.100 0.029 0.000 0.724 361 G HN 0.196 nan 8.290 nan 0.000 0.514 362 L N -0.300 120.957 121.223 0.057 0.000 2.436 362 L HA 0.445 4.785 4.340 0.000 0.000 0.265 362 L C 1.245 178.230 176.870 0.191 0.000 1.168 362 L CA -0.654 54.278 54.840 0.153 0.000 0.815 362 L CB 0.614 42.699 42.059 0.045 0.000 1.109 362 L HN 0.119 nan 8.230 nan 0.000 0.462 363 R N 1.764 122.445 120.500 0.301 0.000 2.216 363 R HA 0.481 4.821 4.340 0.000 0.000 0.332 363 R C -1.080 175.229 176.300 0.016 0.000 1.056 363 R CA -0.418 55.706 56.100 0.038 0.000 0.901 363 R CB 1.159 31.357 30.300 -0.171 0.000 1.039 363 R HN 0.305 nan 8.270 nan 0.000 0.456 364 V N 1.648 121.557 119.914 -0.008 0.000 2.656 364 V HA 0.384 4.504 4.120 0.000 0.000 0.307 364 V C -0.287 175.781 176.094 -0.043 0.000 1.051 364 V CA -0.688 61.598 62.300 -0.024 0.000 0.893 364 V CB 2.042 33.858 31.823 -0.012 0.000 0.999 364 V HN 0.723 nan 8.190 nan 0.000 0.426 365 S N 3.792 119.452 115.700 -0.067 0.000 2.536 365 S HA 0.799 5.269 4.470 0.000 0.000 0.298 365 S C -0.965 173.586 174.600 -0.081 0.000 1.083 365 S CA -0.563 57.599 58.200 -0.064 0.000 0.995 365 S CB 1.189 64.354 63.200 -0.058 0.000 1.058 365 S HN 0.547 nan 8.310 nan 0.000 0.488 366 I N 3.141 123.678 120.570 -0.054 0.000 2.382 366 I HA 0.309 4.479 4.170 0.000 0.000 0.286 366 I C -0.758 175.333 176.117 -0.043 0.000 1.002 366 I CA -0.548 60.722 61.300 -0.050 0.000 1.135 366 I CB 1.685 39.668 38.000 -0.028 0.000 1.288 366 I HN 0.524 nan 8.210 nan 0.000 0.448 367 D N 6.752 127.128 120.400 -0.040 0.000 2.500 367 D HA 0.069 4.709 4.640 0.000 0.000 0.219 367 D C 0.118 176.380 176.300 -0.065 0.000 1.137 367 D CA -0.240 53.758 54.000 -0.004 0.000 0.946 367 D CB 0.659 41.533 40.800 0.124 0.000 1.022 367 D HN 0.497 nan 8.370 nan 0.000 0.518 368 D N 1.238 121.531 120.400 -0.178 0.000 2.434 368 D HA -0.018 4.622 4.640 0.000 0.000 0.232 368 D C 0.013 175.765 176.300 -0.913 0.000 1.166 368 D CA -0.475 53.254 54.000 -0.452 0.000 0.830 368 D CB -0.098 40.501 40.800 -0.335 0.000 0.960 368 D HN 0.086 nan 8.370 nan 0.000 0.497 369 D N 0.244 120.357 120.400 -0.478 0.000 2.402 369 D HA 0.053 4.693 4.640 0.000 0.000 0.235 369 D C 0.158 176.302 176.300 -0.260 0.000 1.226 369 D CA -0.551 53.215 54.000 -0.389 0.000 0.918 369 D CB -0.202 40.486 40.800 -0.187 0.000 1.043 369 D HN 0.137 nan 8.370 nan 0.000 0.506 370 F N 1.191 121.142 119.950 0.002 0.000 2.748 370 F HA -0.056 4.471 4.527 0.000 0.000 0.299 370 F C 2.530 178.330 175.800 -0.000 0.000 1.154 370 F CA 0.015 58.017 58.000 0.004 0.000 1.446 370 F CB 0.074 39.076 39.000 0.003 0.000 1.112 370 F HN 0.326 nan 8.300 nan 0.000 0.584 371 S N -0.414 115.348 115.700 0.104 0.000 2.387 371 S HA -0.048 4.422 4.470 0.000 0.000 0.226 371 S C 0.912 175.536 174.600 0.039 0.000 1.026 371 S CA 0.264 58.499 58.200 0.059 0.000 0.972 371 S CB -0.274 62.936 63.200 0.016 0.000 0.814 371 S HN 0.063 nan 8.310 nan 0.000 0.477 372 K N 3.348 123.761 120.400 0.022 0.000 2.350 372 K HA 0.234 4.554 4.320 0.000 0.000 0.279 372 K C 0.479 177.107 176.600 0.046 0.000 1.027 372 K CA 0.125 56.420 56.287 0.013 0.000 0.969 372 K CB 1.117 33.607 32.500 -0.017 0.000 0.954 372 K HN 0.559 nan 8.250 nan 0.000 0.474 373 S N 2.518 118.241 115.700 0.038 0.000 2.584 373 S HA 0.065 4.535 4.470 0.000 0.000 0.270 373 S C 1.504 176.144 174.600 0.068 0.000 1.346 373 S CA -0.595 57.635 58.200 0.050 0.000 1.018 373 S CB 0.647 63.867 63.200 0.034 0.000 0.899 373 S HN 0.460 nan 8.310 nan 0.000 0.542 374 M N 2.184 121.829 119.600 0.076 0.000 2.108 374 M HA -0.031 4.449 4.480 0.000 0.000 0.261 374 M C 2.381 178.742 176.300 0.101 0.000 1.066 374 M CA 1.898 57.254 55.300 0.093 0.000 1.107 374 M CB -2.317 30.332 32.600 0.082 0.000 1.356 374 M HN 1.008 nan 8.290 nan 0.000 0.406 375 G N 0.419 109.268 108.800 0.081 0.000 2.476 375 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 375 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 375 G C 1.154 176.122 174.900 0.114 0.000 1.164 375 G CA 1.244 46.396 45.100 0.087 0.000 0.768 375 G HN 0.393 nan 8.290 nan 0.000 0.560 376 D N 0.415 120.866 120.400 0.085 0.000 2.149 376 D HA -0.014 4.626 4.640 0.000 0.000 0.201 376 D C 2.473 178.854 176.300 0.136 0.000 0.972 376 D CA 0.745 54.801 54.000 0.094 0.000 0.835 376 D CB -0.149 40.665 40.800 0.025 0.000 0.966 376 D HN 0.306 nan 8.370 nan 0.000 0.476 377 K N 0.341 120.808 120.400 0.111 0.000 2.026 377 K HA -0.033 4.287 4.320 0.000 0.000 0.208 377 K C 2.316 179.044 176.600 0.214 0.000 1.048 377 K CA 0.595 56.962 56.287 0.133 0.000 0.929 377 K CB -0.122 32.509 32.500 0.219 0.000 0.713 377 K HN 0.126 nan 8.250 nan 0.000 0.439 378 L N -0.041 121.314 121.223 0.221 0.000 2.017 378 L HA -0.231 4.109 4.340 0.000 0.000 0.208 378 L C 2.538 179.512 176.870 0.174 0.000 1.073 378 L CA 1.400 56.367 54.840 0.211 0.000 0.745 378 L CB -0.700 41.457 42.059 0.163 0.000 0.894 378 L HN 0.222 nan 8.230 nan 0.000 0.432 379 Y N 0.171 120.515 120.300 0.073 0.000 2.069 379 Y HA -0.418 4.132 4.550 0.000 0.000 0.278 379 Y C 2.686 178.594 175.900 0.013 0.000 1.175 379 Y CA 2.154 60.285 58.100 0.051 0.000 1.134 379 Y CB -0.824 37.665 38.460 0.048 0.000 0.965 379 Y HN 0.162 nan 8.280 nan 0.000 0.498 380 Y N -0.564 119.578 120.300 -0.263 0.000 2.133 380 Y HA -0.275 4.275 4.550 0.000 0.000 0.287 380 Y C 2.057 177.660 175.900 -0.494 0.000 1.134 380 Y CA 2.106 59.906 58.100 -0.499 0.000 1.133 380 Y CB -1.016 37.152 38.460 -0.487 0.000 0.987 380 Y HN 0.198 nan 8.280 nan 0.000 0.502 381 Y N 0.795 121.037 120.300 -0.097 0.000 2.293 381 Y HA -0.138 4.413 4.550 0.000 0.000 0.291 381 Y C 2.366 178.147 175.900 -0.199 0.000 1.137 381 Y CA 1.520 59.522 58.100 -0.164 0.000 1.202 381 Y CB -0.541 37.916 38.460 -0.005 0.000 0.990 381 Y HN 0.271 nan 8.280 nan 0.000 0.537 382 E N -0.377 119.793 120.200 -0.049 0.000 2.072 382 E HA -0.168 4.182 4.350 0.000 0.000 0.190 382 E C 2.094 178.576 176.600 -0.197 0.000 0.982 382 E CA 0.909 57.268 56.400 -0.068 0.000 0.803 382 E CB -0.379 29.317 29.700 -0.006 0.000 0.755 382 E HN 0.312 nan 8.360 nan 0.000 0.453 383 L N 1.732 122.707 121.223 -0.413 0.000 2.043 383 L HA -0.198 4.142 4.340 0.000 0.000 0.212 383 L C 1.754 178.328 176.870 -0.493 0.000 1.075 383 L CA 1.794 56.296 54.840 -0.562 0.000 0.752 383 L CB -0.050 41.506 42.059 -0.838 0.000 0.891 383 L HN -0.111 nan 8.230 nan 0.000 0.432 384 K N -0.060 120.033 120.400 -0.511 0.000 2.444 384 K HA 0.238 4.558 4.320 0.000 0.000 0.193 384 K C 1.194 177.760 176.600 -0.056 0.000 1.024 384 K CA 0.721 56.762 56.287 -0.411 0.000 1.077 384 K CB -0.293 31.767 32.500 -0.733 0.000 0.833 384 K HN 0.501 nan 8.250 nan 0.000 0.517 385 G N 1.854 110.620 108.800 -0.057 0.000 2.198 385 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 385 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 385 G C 0.187 175.132 174.900 0.075 0.000 1.025 385 G CA 0.203 45.331 45.100 0.046 0.000 0.769 385 G HN 0.128 nan 8.290 nan 0.000 0.507 386 V N 0.609 120.554 119.914 0.052 0.000 2.493 386 V HA 0.068 4.188 4.120 0.000 0.000 0.292 386 V C 0.130 176.189 176.094 -0.059 0.000 1.016 386 V CA -0.063 62.248 62.300 0.019 0.000 1.097 386 V CB 0.994 32.823 31.823 0.011 0.000 0.947 386 V HN 0.179 nan 8.190 nan 0.000 0.479 387 P HA -0.086 nan 4.420 nan 0.000 0.215 387 P C 0.071 177.090 177.300 -0.467 0.000 1.157 387 P CA 1.293 64.105 63.100 -0.480 0.000 0.874 387 P CB 0.218 31.648 31.700 -0.450 0.000 0.790 388 L N -1.686 119.380 121.223 -0.261 0.000 2.408 388 L HA 0.455 4.795 4.340 0.000 0.000 0.268 388 L C 0.169 176.958 176.870 -0.134 0.000 0.986 388 L CA -1.092 53.631 54.840 -0.195 0.000 0.820 388 L CB 2.564 44.519 42.059 -0.173 0.000 1.303 388 L HN -0.160 nan 8.230 nan 0.000 0.411 389 R N 2.823 123.260 120.500 -0.105 0.000 2.637 389 R HA 0.821 5.161 4.340 0.000 0.000 0.291 389 R C -1.402 174.858 176.300 -0.067 0.000 0.963 389 R CA -0.688 55.354 56.100 -0.098 0.000 0.901 389 R CB 1.822 32.074 30.300 -0.080 0.000 1.160 389 R HN 0.493 nan 8.270 nan 0.000 0.457 390 I N 2.108 122.639 120.570 -0.065 0.000 2.404 390 I HA 0.278 4.448 4.170 0.000 0.000 0.293 390 I C -0.288 175.814 176.117 -0.026 0.000 0.992 390 I CA -0.828 60.447 61.300 -0.041 0.000 1.149 390 I CB 2.102 40.078 38.000 -0.039 0.000 1.315 390 I HN 0.632 nan 8.210 nan 0.000 0.446 391 E N 5.532 125.726 120.200 -0.010 0.000 2.151 391 E HA 0.563 4.913 4.350 0.000 0.000 0.275 391 E C -1.297 175.307 176.600 0.006 0.000 0.936 391 E CA -0.678 55.725 56.400 0.005 0.000 0.777 391 E CB 2.766 32.474 29.700 0.015 0.000 1.108 391 E HN 0.244 nan 8.360 nan 0.000 0.401 392 V N 2.247 122.168 119.914 0.012 0.000 2.483 392 V HA 0.690 4.810 4.120 0.000 0.000 0.297 392 V C 0.236 176.338 176.094 0.013 0.000 1.027 392 V CA -0.687 61.619 62.300 0.010 0.000 0.855 392 V CB 1.732 33.561 31.823 0.010 0.000 0.995 392 V HN 0.793 nan 8.190 nan 0.000 0.424 393 G N 1.929 110.732 108.800 0.005 0.000 2.733 393 G HA2 0.459 4.419 3.960 0.000 0.000 0.288 393 G HA3 0.459 4.419 3.960 0.000 0.000 0.288 393 G C 0.156 175.050 174.900 -0.010 0.000 1.373 393 G CA -0.187 44.911 45.100 -0.003 0.000 0.895 393 G HN 0.561 nan 8.290 nan 0.000 0.479 394 Q N -0.474 119.315 119.800 -0.019 0.000 2.045 394 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 394 Q C 2.400 178.392 176.000 -0.013 0.000 0.991 394 Q CA 2.002 57.793 55.803 -0.020 0.000 0.851 394 Q CB -0.086 28.635 28.738 -0.029 0.000 0.911 394 Q HN 0.607 nan 8.270 nan 0.000 0.418 395 R N 0.034 120.528 120.500 -0.011 0.000 2.070 395 R HA -0.166 4.174 4.340 0.000 0.000 0.233 395 R C 1.781 178.078 176.300 -0.005 0.000 1.137 395 R CA 2.059 58.154 56.100 -0.008 0.000 0.945 395 R CB -0.197 30.100 30.300 -0.006 0.000 0.845 395 R HN 0.381 nan 8.270 nan 0.000 0.430 396 D N 0.623 121.021 120.400 -0.003 0.000 2.144 396 D HA -0.166 4.474 4.640 0.000 0.000 0.199 396 D C 1.898 178.197 176.300 -0.002 0.000 0.984 396 D CA 0.860 54.859 54.000 -0.002 0.000 0.834 396 D CB -0.133 40.667 40.800 0.000 0.000 0.955 396 D HN 0.200 nan 8.370 nan 0.000 0.465 397 L N 1.158 122.379 121.223 -0.003 0.000 2.131 397 L HA -0.088 4.252 4.340 0.000 0.000 0.210 397 L C 2.147 179.015 176.870 -0.004 0.000 1.092 397 L CA 1.478 56.316 54.840 -0.004 0.000 0.759 397 L CB -0.616 41.440 42.059 -0.005 0.000 0.903 397 L HN -0.071 nan 8.230 nan 0.000 0.435 398 A N -0.618 122.199 122.820 -0.005 0.000 1.930 398 A HA -0.157 4.163 4.320 0.000 0.000 0.217 398 A C 1.916 179.498 177.584 -0.003 0.000 1.175 398 A CA 1.656 53.691 52.037 -0.005 0.000 0.627 398 A CB -0.613 18.384 19.000 -0.006 0.000 0.815 398 A HN 0.593 nan 8.150 nan 0.000 0.443 399 N N -0.639 118.059 118.700 -0.003 0.000 2.461 399 N HA 0.106 4.846 4.740 0.000 0.000 0.188 399 N C 1.083 176.592 175.510 -0.002 0.000 1.134 399 N CA 0.989 54.038 53.050 -0.002 0.000 0.878 399 N CB 0.218 38.704 38.487 -0.001 0.000 0.972 399 N HN 0.639 nan 8.380 nan 0.000 0.456 400 G N 0.675 109.474 108.800 -0.002 0.000 2.160 400 G HA2 -0.235 3.725 3.960 0.000 0.000 0.251 400 G HA3 -0.235 3.725 3.960 0.000 0.000 0.251 400 G C -0.129 174.769 174.900 -0.002 0.000 1.008 400 G CA 0.108 45.207 45.100 -0.002 0.000 0.724 400 G HN 0.248 nan 8.290 nan 0.000 0.514 401 Q N -0.818 118.981 119.800 -0.002 0.000 2.351 401 Q HA 0.749 5.089 4.340 0.000 0.000 0.273 401 Q C 0.472 176.471 176.000 -0.002 0.000 1.077 401 Q CA -0.031 55.771 55.803 -0.002 0.000 0.843 401 Q CB 2.196 30.933 28.738 -0.001 0.000 1.367 401 Q HN 0.970 nan 8.270 nan 0.000 0.449 402 C N -1.315 117.984 119.300 -0.003 0.000 3.154 402 C HA 0.847 5.307 4.460 0.000 0.000 0.312 402 C C -0.654 174.334 174.990 -0.003 0.000 1.349 402 C CA -0.940 58.076 59.018 -0.003 0.000 1.518 402 C CB 0.318 28.055 27.740 -0.005 0.000 1.934 402 C HN 0.713 nan 8.230 nan 0.000 0.462 403 I N 1.885 122.453 120.570 -0.002 0.000 2.354 403 I HA 0.560 4.730 4.170 0.000 0.000 0.292 403 I C -0.158 175.954 176.117 -0.009 0.000 0.989 403 I CA -0.215 61.084 61.300 -0.002 0.000 1.188 403 I CB 1.636 39.639 38.000 0.005 0.000 1.342 403 I HN 0.601 nan 8.210 nan 0.000 0.457 404 V N 7.048 126.955 119.914 -0.012 0.000 2.409 404 V HA 0.520 4.640 4.120 0.000 0.000 0.291 404 V C -0.375 175.707 176.094 -0.020 0.000 1.020 404 V CA -0.700 61.586 62.300 -0.023 0.000 0.848 404 V CB 1.863 33.670 31.823 -0.027 0.000 0.990 404 V HN 0.400 nan 8.190 nan 0.000 0.430 405 V N 7.342 127.239 119.914 -0.029 0.000 2.409 405 V HA 0.420 4.540 4.120 0.000 0.000 0.290 405 V C -2.451 173.615 176.094 -0.046 0.000 1.017 405 V CA -1.826 60.462 62.300 -0.019 0.000 0.841 405 V CB 1.957 33.780 31.823 -0.000 0.000 1.003 405 V HN 0.708 nan 8.190 nan 0.000 0.426 406 P HA 0.333 nan 4.420 nan 0.000 0.277 406 P C 0.415 177.701 177.300 -0.024 0.000 1.240 406 P CA -0.580 62.464 63.100 -0.093 0.000 0.798 406 P CB 1.205 32.897 31.700 -0.013 0.000 0.979 407 R N 2.638 123.104 120.500 -0.057 0.000 2.090 407 R HA -0.127 4.213 4.340 0.000 0.000 0.228 407 R C 1.398 177.799 176.300 0.169 0.000 1.110 407 R CA 2.051 58.191 56.100 0.067 0.000 0.973 407 R CB -1.215 29.129 30.300 0.074 0.000 0.869 407 R HN 0.516 nan 8.270 nan 0.000 0.440 408 D N -0.456 120.112 120.400 0.280 0.000 2.234 408 D HA -0.101 4.539 4.640 0.000 0.000 0.205 408 D C 1.534 177.912 176.300 0.130 0.000 0.962 408 D CA 1.458 55.580 54.000 0.202 0.000 0.855 408 D CB -0.253 40.651 40.800 0.174 0.000 0.951 408 D HN 0.304 nan 8.370 nan 0.000 0.500 409 V N -3.518 116.467 119.914 0.119 0.000 3.379 409 V HA 0.479 4.599 4.120 0.000 0.000 0.249 409 V C 1.428 177.565 176.094 0.072 0.000 1.184 409 V CA 0.507 62.857 62.300 0.084 0.000 1.106 409 V CB -0.377 31.490 31.823 0.073 0.000 0.826 409 V HN 0.492 nan 8.190 nan 0.000 0.465 410 G N 0.836 109.678 108.800 0.070 0.000 2.642 410 G HA2 -0.297 3.664 3.960 0.000 0.000 0.231 410 G HA3 -0.297 3.664 3.960 0.000 0.000 0.231 410 G C 0.599 175.528 174.900 0.049 0.000 1.338 410 G CA 0.488 45.624 45.100 0.061 0.000 0.883 410 G HN 0.432 nan 8.290 nan 0.000 0.570 411 K N -0.353 120.077 120.400 0.050 0.000 2.103 411 K HA -0.140 4.180 4.320 0.000 0.000 0.207 411 K C 2.011 178.634 176.600 0.038 0.000 1.048 411 K CA 2.066 58.379 56.287 0.043 0.000 0.930 411 K CB -0.278 32.251 32.500 0.048 0.000 0.716 411 K HN 0.482 nan 8.250 nan 0.000 0.444 412 D N 0.585 121.009 120.400 0.041 0.000 2.218 412 D HA -0.132 4.508 4.640 0.000 0.000 0.204 412 D C 0.542 176.861 176.300 0.032 0.000 0.976 412 D CA 1.189 55.210 54.000 0.036 0.000 0.853 412 D CB 0.108 40.931 40.800 0.038 0.000 0.939 412 D HN 0.348 nan 8.370 nan 0.000 0.481 413 Q N 0.609 120.429 119.800 0.033 0.000 2.263 413 Q HA 0.100 4.440 4.340 0.000 0.000 0.337 413 Q C -0.320 175.695 176.000 0.025 0.000 0.906 413 Q CA -0.346 55.475 55.803 0.030 0.000 1.124 413 Q CB 0.740 29.498 28.738 0.034 0.000 1.255 413 Q HN 0.273 nan 8.270 nan 0.000 0.435 414 K N 0.279 120.692 120.400 0.023 0.000 2.414 414 K HA 0.240 4.560 4.320 0.000 0.000 0.272 414 K C -0.491 176.116 176.600 0.012 0.000 0.993 414 K CA -0.064 56.233 56.287 0.016 0.000 0.964 414 K CB 0.668 33.178 32.500 0.017 0.000 0.925 414 K HN -0.086 nan 8.250 nan 0.000 0.487 415 R N 1.755 122.259 120.500 0.006 0.000 2.338 415 R HA 0.268 4.608 4.340 0.000 0.000 0.317 415 R C -1.034 175.267 176.300 0.001 0.000 0.968 415 R CA -0.722 55.380 56.100 0.004 0.000 0.849 415 R CB 1.970 32.270 30.300 0.000 0.000 1.128 415 R HN 0.427 nan 8.270 nan 0.000 0.448 416 V N 5.577 125.492 119.914 0.003 0.000 2.385 416 V HA 0.364 4.484 4.120 0.000 0.000 0.269 416 V C 0.124 176.217 176.094 -0.001 0.000 1.043 416 V CA -0.224 62.076 62.300 0.001 0.000 0.906 416 V CB 0.430 32.255 31.823 0.003 0.000 0.995 416 V HN 0.619 nan 8.190 nan 0.000 0.467 417 I N 6.960 127.528 120.570 -0.003 0.000 2.466 417 I HA 0.408 4.578 4.170 0.000 0.000 0.289 417 I C -2.569 173.545 176.117 -0.004 0.000 1.026 417 I CA -2.338 58.959 61.300 -0.004 0.000 1.078 417 I CB 2.555 40.550 38.000 -0.007 0.000 1.249 417 I HN 0.364 nan 8.210 nan 0.000 0.429 418 P HA 0.143 nan 4.420 nan 0.000 0.266 418 P C 0.900 178.197 177.300 -0.004 0.000 1.195 418 P CA 0.175 63.273 63.100 -0.003 0.000 0.768 418 P CB 0.891 32.589 31.700 -0.003 0.000 0.838 419 I N 1.399 121.967 120.570 -0.004 0.000 2.286 419 I HA -0.254 3.916 4.170 0.000 0.000 0.248 419 I C 2.255 178.369 176.117 -0.004 0.000 1.115 419 I CA 2.090 63.388 61.300 -0.004 0.000 1.392 419 I CB -0.889 37.109 38.000 -0.003 0.000 1.065 419 I HN 0.466 nan 8.210 nan 0.000 0.418 420 T N -1.149 113.403 114.554 -0.003 0.000 2.684 420 T HA -0.274 4.076 4.350 0.000 0.000 0.267 420 T C 1.704 176.401 174.700 -0.003 0.000 1.036 420 T CA 1.728 63.827 62.100 -0.003 0.000 1.148 420 T CB -0.444 68.422 68.868 -0.002 0.000 0.863 420 T HN 0.297 nan 8.240 nan 0.000 0.436 421 E N 1.229 121.426 120.200 -0.004 0.000 2.051 421 E HA -0.087 4.263 4.350 0.000 0.000 0.192 421 E C 2.149 178.745 176.600 -0.006 0.000 0.991 421 E CA 1.293 57.690 56.400 -0.004 0.000 0.799 421 E CB -0.858 28.839 29.700 -0.004 0.000 0.748 421 E HN 0.397 nan 8.360 nan 0.000 0.449 422 V N 0.764 120.673 119.914 -0.008 0.000 2.392 422 V HA -0.263 3.858 4.120 0.000 0.000 0.249 422 V C 2.252 178.340 176.094 -0.010 0.000 1.059 422 V CA 1.907 64.200 62.300 -0.011 0.000 1.051 422 V CB -0.490 31.326 31.823 -0.012 0.000 0.658 422 V HN 0.419 nan 8.190 nan 0.000 0.455 423 M N -0.562 119.034 119.600 -0.007 0.000 2.506 423 M HA 0.050 4.530 4.480 0.000 0.000 0.260 423 M C 1.097 177.394 176.300 -0.004 0.000 1.104 423 M CA 0.551 55.848 55.300 -0.006 0.000 1.112 423 M CB -0.666 31.932 32.600 -0.004 0.000 1.401 423 M HN 0.216 nan 8.290 nan 0.000 0.473 424 K N 2.259 122.656 120.400 -0.004 0.000 2.383 424 K HA 0.279 4.599 4.320 0.000 0.000 0.286 424 K C -1.277 175.322 176.600 -0.002 0.000 1.051 424 K CA 0.064 56.350 56.287 -0.002 0.000 0.974 424 K CB 0.620 33.119 32.500 -0.001 0.000 0.968 424 K HN -0.091 nan 8.250 nan 0.000 0.475 425 V N 4.167 124.082 119.914 0.001 0.000 2.525 425 V HA 0.259 4.379 4.120 0.000 0.000 0.299 425 V C -0.612 175.487 176.094 0.010 0.000 1.034 425 V CA -0.824 61.478 62.300 0.002 0.000 0.863 425 V CB 1.661 33.483 31.823 -0.001 0.000 0.999 425 V HN 0.934 nan 8.190 nan 0.000 0.423 426 S N 3.051 118.762 115.700 0.018 0.000 2.532 426 S HA 0.937 5.407 4.470 0.000 0.000 0.301 426 S C -0.375 174.254 174.600 0.048 0.000 1.083 426 S CA -0.453 57.768 58.200 0.034 0.000 1.025 426 S CB 2.030 65.254 63.200 0.040 0.000 1.056 426 S HN 1.168 nan 8.310 nan 0.000 0.494 427 S N 1.038 116.777 115.700 0.064 0.000 2.546 427 S HA 0.770 5.240 4.470 0.000 0.000 0.274 427 S C -1.056 173.617 174.600 0.121 0.000 1.121 427 S CA -0.846 57.383 58.200 0.048 0.000 0.887 427 S CB 1.484 64.687 63.200 0.005 0.000 1.094 427 S HN 1.228 nan 8.310 nan 0.000 0.474 428 H N -0.519 118.548 119.070 -0.004 0.000 3.008 428 H HA 0.654 5.210 4.556 0.000 0.000 0.354 428 H C -1.628 173.699 175.328 -0.002 0.000 1.252 428 H CA -0.593 55.453 56.048 -0.004 0.000 1.117 428 H CB 1.407 31.165 29.762 -0.008 0.000 1.857 428 H HN 0.697 nan 8.280 nan 0.000 0.547 429 T N 1.477 116.062 114.554 0.052 0.000 2.779 429 T HA 0.393 4.743 4.350 0.000 0.000 0.280 429 T C -0.292 174.437 174.700 0.048 0.000 0.987 429 T CA -0.220 61.878 62.100 -0.003 0.000 0.966 429 T CB 0.337 69.227 68.868 0.037 0.000 0.933 429 T HN 0.699 nan 8.240 nan 0.000 0.442 430 T N 3.847 118.396 114.554 -0.008 0.000 2.770 430 T HA 0.233 4.583 4.350 0.000 0.000 0.281 430 T C 1.580 176.216 174.700 -0.106 0.000 0.981 430 T CA -0.761 61.341 62.100 0.003 0.000 0.955 430 T CB 0.549 69.412 68.868 -0.008 0.000 1.060 430 T HN 0.687 nan 8.240 nan 0.000 0.531 431 E N 0.731 120.862 120.200 -0.115 0.000 2.114 431 E HA -0.201 4.149 4.350 0.000 0.000 0.199 431 E C 1.220 177.582 176.600 -0.396 0.000 1.008 431 E CA 1.284 57.562 56.400 -0.204 0.000 0.810 431 E CB -0.175 29.456 29.700 -0.116 0.000 0.739 431 E HN 0.385 nan 8.360 nan 0.000 0.456 432 N N 0.098 118.648 118.700 -0.249 0.000 2.421 432 N HA -0.001 4.739 4.740 0.000 0.000 0.201 432 N C -0.827 174.622 175.510 -0.101 0.000 1.198 432 N CA 0.361 53.303 53.050 -0.180 0.000 0.838 432 N CB -0.114 38.344 38.487 -0.048 0.000 1.011 432 N HN 0.267 nan 8.380 nan 0.000 0.463 433 H N -1.491 117.576 119.070 -0.006 0.000 2.862 433 H HA -0.193 4.363 4.556 0.000 0.000 0.290 433 H C -0.685 174.629 175.328 -0.024 0.000 1.211 433 H CA 0.896 56.938 56.048 -0.011 0.000 1.140 433 H CB -2.274 27.483 29.762 -0.009 0.000 1.341 433 H HN 0.551 nan 8.280 nan 0.000 0.392 434 E N 0.553 120.764 120.200 0.017 0.000 2.197 434 E HA 0.421 4.771 4.350 0.000 0.000 0.281 434 E C -0.318 176.242 176.600 -0.066 0.000 0.995 434 E CA -1.193 55.198 56.400 -0.015 0.000 0.808 434 E CB 1.932 31.615 29.700 -0.028 0.000 1.093 434 E HN 0.136 nan 8.360 nan 0.000 0.394 435 L N 3.965 125.148 121.223 -0.066 0.000 2.313 435 L HA 0.158 4.498 4.340 0.000 0.000 0.282 435 L C -1.033 175.742 176.870 -0.158 0.000 1.092 435 L CA -0.279 54.497 54.840 -0.107 0.000 0.831 435 L CB 1.168 43.190 42.059 -0.061 0.000 1.159 435 L HN 0.531 nan 8.230 nan 0.000 0.442 436 V N 6.636 126.374 119.914 -0.294 0.000 2.293 436 V HA 0.359 4.479 4.120 0.000 0.000 0.275 436 V C -0.141 175.825 176.094 -0.213 0.000 1.021 436 V CA -0.655 61.463 62.300 -0.304 0.000 0.815 436 V CB 1.381 32.889 31.823 -0.526 0.000 1.025 436 V HN 0.502 nan 8.190 nan 0.000 0.448 437 V N 5.400 125.254 119.914 -0.101 0.000 2.539 437 V HA 0.522 4.643 4.120 0.000 0.000 0.292 437 V C 0.064 176.145 176.094 -0.021 0.000 1.045 437 V CA -0.733 61.538 62.300 -0.048 0.000 0.945 437 V CB 1.749 33.548 31.823 -0.039 0.000 0.993 437 V HN 0.785 nan 8.190 nan 0.000 0.464 438 K N 3.904 124.306 120.400 0.003 0.000 2.427 438 K HA 0.560 4.880 4.320 0.000 0.000 0.252 438 K C -0.886 175.715 176.600 0.002 0.000 0.931 438 K CA -0.726 55.567 56.287 0.009 0.000 0.793 438 K CB 2.163 34.684 32.500 0.035 0.000 1.211 438 K HN 0.776 nan 8.250 nan 0.000 0.426 439 N N 1.557 120.253 118.700 -0.007 0.000 2.815 439 N HA 0.011 4.751 4.740 0.000 0.000 0.253 439 N C -0.086 175.415 175.510 -0.015 0.000 1.202 439 N CA -0.325 52.718 53.050 -0.011 0.000 0.925 439 N CB 2.167 40.643 38.487 -0.018 0.000 1.622 439 N HN 0.289 nan 8.380 nan 0.000 0.497 440 V N 2.913 122.819 119.914 -0.014 0.000 2.343 440 V HA -0.152 3.968 4.120 0.000 0.000 0.247 440 V C 2.075 178.155 176.094 -0.023 0.000 1.051 440 V CA 1.366 63.657 62.300 -0.015 0.000 1.036 440 V CB -0.468 31.348 31.823 -0.012 0.000 0.654 440 V HN 0.647 nan 8.190 nan 0.000 0.451 441 I N 0.337 120.888 120.570 -0.030 0.000 2.252 441 I HA -0.202 3.968 4.170 0.000 0.000 0.245 441 I C 2.376 178.460 176.117 -0.054 0.000 1.102 441 I CA 2.060 63.334 61.300 -0.044 0.000 1.385 441 I CB -1.561 36.411 38.000 -0.047 0.000 1.064 441 I HN 0.419 nan 8.210 nan 0.000 0.414 442 K N 1.263 121.631 120.400 -0.053 0.000 2.009 442 K HA -0.234 4.087 4.320 0.000 0.000 0.210 442 K C 1.726 178.304 176.600 -0.036 0.000 1.049 442 K CA 2.047 58.299 56.287 -0.059 0.000 0.929 442 K CB -0.089 32.380 32.500 -0.052 0.000 0.714 442 K HN 0.195 nan 8.250 nan 0.000 0.440 443 D N 0.752 121.138 120.400 -0.023 0.000 2.133 443 D HA -0.182 4.458 4.640 0.000 0.000 0.195 443 D C 1.919 178.217 176.300 -0.002 0.000 0.997 443 D CA 1.128 55.121 54.000 -0.011 0.000 0.840 443 D CB -0.112 40.684 40.800 -0.007 0.000 0.947 443 D HN 0.351 nan 8.370 nan 0.000 0.452 444 E N 0.378 120.572 120.200 -0.009 0.000 2.106 444 E HA -0.072 4.278 4.350 0.000 0.000 0.192 444 E C 2.567 179.179 176.600 0.021 0.000 0.984 444 E CA 0.166 56.566 56.400 -0.001 0.000 0.806 444 E CB -0.237 29.448 29.700 -0.026 0.000 0.750 444 E HN 0.371 nan 8.360 nan 0.000 0.458 445 L N 1.170 122.390 121.223 -0.004 0.000 2.046 445 L HA -0.200 4.140 4.340 0.000 0.000 0.208 445 L C 2.062 178.995 176.870 0.105 0.000 1.077 445 L CA 1.131 55.995 54.840 0.040 0.000 0.747 445 L CB -0.333 41.700 42.059 -0.044 0.000 0.896 445 L HN -0.006 nan 8.230 nan 0.000 0.432 446 D N 0.156 120.578 120.400 0.037 0.000 2.117 446 D HA -0.160 4.480 4.640 0.000 0.000 0.197 446 D C 2.201 178.516 176.300 0.026 0.000 0.987 446 D CA 1.514 55.526 54.000 0.021 0.000 0.829 446 D CB -0.038 40.760 40.800 -0.003 0.000 0.961 446 D HN 0.321 nan 8.370 nan 0.000 0.460 447 A N 0.069 122.914 122.820 0.042 0.000 1.930 447 A HA -0.193 4.127 4.320 0.000 0.000 0.217 447 A C 2.154 179.780 177.584 0.069 0.000 1.175 447 A CA 1.082 53.142 52.037 0.038 0.000 0.627 447 A CB -0.926 18.097 19.000 0.037 0.000 0.815 447 A HN 0.325 nan 8.150 nan 0.000 0.443 448 Y N 0.826 121.106 120.300 -0.034 0.000 2.097 448 Y HA -0.222 4.328 4.550 0.000 0.000 0.282 448 Y C 2.222 178.090 175.900 -0.053 0.000 1.152 448 Y CA 2.294 60.372 58.100 -0.035 0.000 1.136 448 Y CB -0.363 38.079 38.460 -0.030 0.000 0.975 448 Y HN 0.247 nan 8.280 nan 0.000 0.498 449 K N -0.026 120.309 120.400 -0.108 0.000 2.044 449 K HA -0.231 4.089 4.320 0.000 0.000 0.210 449 K C 2.340 178.827 176.600 -0.189 0.000 1.049 449 K CA 1.513 57.676 56.287 -0.206 0.000 0.927 449 K CB -0.516 31.939 32.500 -0.075 0.000 0.713 449 K HN 0.450 nan 8.250 nan 0.000 0.443 450 A N 1.341 124.091 122.820 -0.116 0.000 1.933 450 A HA -0.162 4.158 4.320 0.000 0.000 0.218 450 A C 2.017 179.531 177.584 -0.116 0.000 1.175 450 A CA 1.258 53.226 52.037 -0.115 0.000 0.628 450 A CB -0.334 18.621 19.000 -0.075 0.000 0.814 450 A HN 0.227 nan 8.150 nan 0.000 0.444 451 R N -0.531 119.910 120.500 -0.099 0.000 2.075 451 R HA 0.012 4.352 4.340 0.000 0.000 0.232 451 R C 2.040 178.280 176.300 -0.100 0.000 1.126 451 R CA 1.303 57.358 56.100 -0.076 0.000 0.963 451 R CB -0.512 29.766 30.300 -0.037 0.000 0.858 451 R HN 0.490 nan 8.270 nan 0.000 0.435 452 L N 0.848 121.945 121.223 -0.210 0.000 2.042 452 L HA -0.216 4.124 4.340 0.000 0.000 0.210 452 L C 2.659 179.526 176.870 -0.005 0.000 1.076 452 L CA 1.500 56.221 54.840 -0.199 0.000 0.749 452 L CB -0.464 41.257 42.059 -0.564 0.000 0.893 452 L HN 0.191 nan 8.230 nan 0.000 0.432 453 K N 0.250 120.596 120.400 -0.090 0.000 2.002 453 K HA -0.264 4.056 4.320 0.000 0.000 0.209 453 K C 2.107 178.604 176.600 -0.172 0.000 1.048 453 K CA 1.791 57.990 56.287 -0.146 0.000 0.930 453 K CB 0.018 32.316 32.500 -0.336 0.000 0.714 453 K HN 0.052 nan 8.250 nan 0.000 0.438 454 E N 1.078 121.194 120.200 -0.140 0.000 2.085 454 E HA -0.212 4.138 4.350 0.000 0.000 0.194 454 E C 1.788 178.438 176.600 0.085 0.000 0.994 454 E CA 1.687 58.055 56.400 -0.052 0.000 0.801 454 E CB 0.011 29.686 29.700 -0.042 0.000 0.743 454 E HN 0.220 nan 8.360 nan 0.000 0.453 455 K N -0.743 119.713 120.400 0.092 0.000 2.062 455 K HA -0.023 4.297 4.320 0.000 0.000 0.205 455 K C 2.004 178.741 176.600 0.230 0.000 1.051 455 K CA 1.063 57.432 56.287 0.137 0.000 0.941 455 K CB -0.212 32.345 32.500 0.095 0.000 0.719 455 K HN 0.174 nan 8.250 nan 0.000 0.440 456 A N 0.431 123.426 122.820 0.291 0.000 1.898 456 A HA -0.104 4.216 4.320 0.000 0.000 0.216 456 A C 1.849 179.743 177.584 0.517 0.000 1.181 456 A CA 1.113 53.380 52.037 0.382 0.000 0.620 456 A CB -0.652 18.613 19.000 0.440 0.000 0.819 456 A HN 0.301 nan 8.150 nan 0.000 0.442 457 F N 0.207 120.266 119.950 0.181 0.000 2.186 457 F HA -0.012 4.515 4.527 0.000 0.000 0.299 457 F C 2.791 178.690 175.800 0.167 0.000 1.090 457 F CA 0.319 58.411 58.000 0.154 0.000 1.307 457 F CB -0.942 38.110 39.000 0.086 0.000 1.019 457 F HN 0.264 nan 8.300 nan 0.000 0.489 458 A N -0.368 122.656 122.820 0.340 0.000 1.902 458 A HA -0.236 4.084 4.320 0.000 0.000 0.217 458 A C 2.153 179.857 177.584 0.199 0.000 1.181 458 A CA 1.485 53.653 52.037 0.218 0.000 0.623 458 A CB -1.435 17.669 19.000 0.172 0.000 0.818 458 A HN 0.353 nan 8.150 nan 0.000 0.443 459 F N 0.339 120.357 119.950 0.113 0.000 2.102 459 F HA -0.200 4.327 4.527 0.000 0.000 0.298 459 F C 2.175 178.005 175.800 0.050 0.000 1.105 459 F CA 2.302 60.337 58.000 0.059 0.000 1.239 459 F CB -0.756 38.265 39.000 0.036 0.000 0.991 459 F HN 0.520 nan 8.300 nan 0.000 0.474 460 H N 0.232 119.254 119.070 -0.080 0.000 2.290 460 H HA -0.175 4.381 4.556 0.000 0.000 0.298 460 H C 2.112 177.318 175.328 -0.204 0.000 1.087 460 H CA 2.438 58.364 56.048 -0.203 0.000 1.291 460 H CB -0.506 29.196 29.762 -0.100 0.000 1.369 460 H HN 0.178 nan 8.280 nan 0.000 0.492 461 N N -0.012 118.677 118.700 -0.017 0.000 2.149 461 N HA -0.172 4.568 4.740 0.000 0.000 0.188 461 N C 2.121 177.544 175.510 -0.145 0.000 1.019 461 N CA 1.469 54.490 53.050 -0.049 0.000 0.857 461 N CB -0.591 37.935 38.487 0.066 0.000 0.997 461 N HN 0.594 nan 8.380 nan 0.000 0.426 462 S N -0.423 115.180 115.700 -0.162 0.000 2.474 462 S HA 0.019 4.489 4.470 0.000 0.000 0.235 462 S C 1.309 175.750 174.600 -0.264 0.000 0.997 462 S CA 0.567 58.664 58.200 -0.171 0.000 0.949 462 S CB 0.010 63.140 63.200 -0.117 0.000 0.766 462 S HN 0.085 nan 8.310 nan 0.000 0.517 463 M N 2.122 121.470 119.600 -0.419 0.000 2.655 463 M HA 0.411 4.891 4.480 0.000 0.000 0.311 463 M C -0.852 175.246 176.300 -0.337 0.000 1.229 463 M CA -0.020 55.029 55.300 -0.419 0.000 0.972 463 M CB 0.612 32.829 32.600 -0.638 0.000 1.366 463 M HN 0.063 nan 8.290 nan 0.000 0.500 464 V N 0.787 120.536 119.914 -0.275 0.000 2.376 464 V HA 0.420 4.541 4.120 0.000 0.000 0.287 464 V C -0.119 175.910 176.094 -0.107 0.000 1.015 464 V CA -0.301 61.904 62.300 -0.158 0.000 0.834 464 V CB 1.756 33.496 31.823 -0.139 0.000 1.001 464 V HN 0.264 nan 8.190 nan 0.000 0.428 465 T N 4.386 118.893 114.554 -0.079 0.000 2.809 465 T HA 0.387 4.737 4.350 0.000 0.000 0.284 465 T C -0.132 174.533 174.700 -0.058 0.000 0.992 465 T CA -0.635 61.425 62.100 -0.068 0.000 0.957 465 T CB 0.908 69.739 68.868 -0.061 0.000 0.942 465 T HN 0.514 nan 8.240 nan 0.000 0.439 466 N N 1.811 120.474 118.700 -0.061 0.000 2.497 466 N HA 0.318 5.058 4.740 0.000 0.000 0.271 466 N C -0.751 174.752 175.510 -0.012 0.000 1.142 466 N CA -0.022 52.998 53.050 -0.049 0.000 0.965 466 N CB 0.726 39.175 38.487 -0.063 0.000 1.077 466 N HN 0.585 nan 8.380 nan 0.000 0.462 467 C N 1.275 120.593 119.300 0.029 0.000 2.547 467 C HA 0.377 4.837 4.460 0.000 0.000 0.313 467 C C 1.143 176.167 174.990 0.055 0.000 1.191 467 C CA -0.817 58.213 59.018 0.020 0.000 1.474 467 C CB 1.787 29.514 27.740 -0.021 0.000 2.081 467 C HN 0.654 nan 8.230 nan 0.000 0.476 468 K N 1.076 121.491 120.400 0.025 0.000 2.414 468 K HA 0.232 4.552 4.320 0.000 0.000 0.204 468 K C 0.313 176.922 176.600 0.015 0.000 1.026 468 K CA 0.267 56.578 56.287 0.039 0.000 1.108 468 K CB 0.431 32.949 32.500 0.031 0.000 0.855 468 K HN 0.826 nan 8.250 nan 0.000 0.517 469 S N -1.696 113.992 115.700 -0.020 0.000 2.587 469 S HA 0.207 4.677 4.470 0.000 0.000 0.269 469 S C 0.167 174.742 174.600 -0.042 0.000 1.154 469 S CA -0.910 57.283 58.200 -0.011 0.000 0.824 469 S CB 0.308 63.522 63.200 0.024 0.000 1.118 469 S HN 0.037 nan 8.310 nan 0.000 0.462 470 F N 1.769 121.642 119.950 -0.129 0.000 2.091 470 F HA -0.085 4.442 4.527 0.000 0.000 0.299 470 F C 1.788 177.543 175.800 -0.075 0.000 1.103 470 F CA 2.518 60.453 58.000 -0.110 0.000 1.228 470 F CB -0.353 38.647 39.000 0.000 0.000 0.984 470 F HN 0.725 nan 8.300 nan 0.000 0.477 471 D N 0.130 120.601 120.400 0.118 0.000 2.117 471 D HA -0.170 4.470 4.640 0.000 0.000 0.197 471 D C 2.192 178.456 176.300 -0.061 0.000 0.987 471 D CA 1.553 55.576 54.000 0.037 0.000 0.829 471 D CB -0.430 40.415 40.800 0.076 0.000 0.961 471 D HN 0.482 nan 8.370 nan 0.000 0.460 472 E N 0.021 120.183 120.200 -0.063 0.000 2.106 472 E HA -0.097 4.253 4.350 0.000 0.000 0.192 472 E C 2.331 178.857 176.600 -0.123 0.000 0.984 472 E CA 0.386 56.742 56.400 -0.073 0.000 0.806 472 E CB 0.007 29.679 29.700 -0.048 0.000 0.750 472 E HN 0.323 nan 8.360 nan 0.000 0.458 473 I N 0.565 121.010 120.570 -0.208 0.000 2.179 473 I HA -0.254 3.916 4.170 0.000 0.000 0.242 473 I C 2.375 178.342 176.117 -0.251 0.000 1.088 473 I CA 0.785 61.929 61.300 -0.261 0.000 1.357 473 I CB -0.231 37.496 38.000 -0.455 0.000 1.051 473 I HN -0.016 nan 8.210 nan 0.000 0.409 474 V N 1.077 120.797 119.914 -0.322 0.000 2.295 474 V HA -0.300 3.821 4.120 0.000 0.000 0.246 474 V C 2.722 178.737 176.094 -0.132 0.000 1.049 474 V CA 2.069 64.217 62.300 -0.254 0.000 1.024 474 V CB -0.986 30.676 31.823 -0.269 0.000 0.648 474 V HN 0.503 nan 8.190 nan 0.000 0.447 475 A N -1.138 121.622 122.820 -0.101 0.000 1.972 475 A HA -0.287 4.033 4.320 0.000 0.000 0.219 475 A C 2.416 179.966 177.584 -0.058 0.000 1.169 475 A CA 2.035 54.036 52.037 -0.060 0.000 0.635 475 A CB -1.094 17.880 19.000 -0.042 0.000 0.810 475 A HN 0.644 nan 8.150 nan 0.000 0.446 476 C N -0.350 118.907 119.300 -0.072 0.000 2.436 476 C HA -0.077 4.383 4.460 0.000 0.000 0.277 476 C C 2.470 177.425 174.990 -0.058 0.000 1.241 476 C CA 1.130 60.111 59.018 -0.062 0.000 1.721 476 C CB -1.161 26.540 27.740 -0.065 0.000 2.043 476 C HN 0.561 nan 8.230 nan 0.000 0.472 477 I N 1.252 121.781 120.570 -0.069 0.000 2.151 477 I HA -0.186 3.984 4.170 0.000 0.000 0.243 477 I C 2.549 178.638 176.117 -0.045 0.000 1.080 477 I CA 1.970 63.235 61.300 -0.058 0.000 1.339 477 I CB -1.711 36.246 38.000 -0.071 0.000 1.039 477 I HN 0.566 nan 8.210 nan 0.000 0.409 478 E N 0.349 120.522 120.200 -0.046 0.000 2.046 478 E HA -0.166 4.184 4.350 0.000 0.000 0.190 478 E C 1.804 178.391 176.600 -0.022 0.000 0.982 478 E CA 1.054 57.436 56.400 -0.030 0.000 0.800 478 E CB -0.029 29.654 29.700 -0.028 0.000 0.756 478 E HN 0.520 nan 8.360 nan 0.000 0.449 479 N N 0.109 118.795 118.700 -0.024 0.000 2.402 479 N HA -0.040 4.700 4.740 0.000 0.000 0.174 479 N C 1.458 176.958 175.510 -0.015 0.000 1.027 479 N CA 0.757 53.798 53.050 -0.016 0.000 0.891 479 N CB 0.282 38.759 38.487 -0.016 0.000 1.016 479 N HN 0.042 nan 8.380 nan 0.000 0.439 480 K N -0.213 120.171 120.400 -0.025 0.000 2.380 480 K HA 0.213 4.533 4.320 0.000 0.000 0.200 480 K C 0.656 177.236 176.600 -0.033 0.000 1.201 480 K CA 0.737 57.006 56.287 -0.029 0.000 0.916 480 K CB 0.629 33.104 32.500 -0.042 0.000 1.187 480 K HN 0.103 nan 8.250 nan 0.000 0.498 481 G N 0.090 108.867 108.800 -0.039 0.000 2.681 481 G HA2 0.084 4.044 3.960 0.000 0.000 0.220 481 G HA3 0.084 4.044 3.960 0.000 0.000 0.220 481 G C 0.388 175.249 174.900 -0.065 0.000 1.353 481 G CA -0.417 44.658 45.100 -0.042 0.000 0.872 481 G HN 0.915 nan 8.290 nan 0.000 0.557 482 G N -1.790 106.969 108.800 -0.068 0.000 2.553 482 G HA2 0.143 4.103 3.960 0.000 0.000 0.242 482 G HA3 0.143 4.103 3.960 0.000 0.000 0.242 482 G C 0.023 174.892 174.900 -0.053 0.000 1.277 482 G CA 0.317 45.356 45.100 -0.102 0.000 0.910 482 G HN 1.673 nan 8.290 nan 0.000 0.576 483 L N 0.850 122.040 121.223 -0.056 0.000 2.289 483 L HA 0.673 5.013 4.340 0.000 0.000 0.285 483 L C 0.857 177.751 176.870 0.039 0.000 1.049 483 L CA -0.183 54.683 54.840 0.043 0.000 0.804 483 L CB 1.756 43.886 42.059 0.118 0.000 1.195 483 L HN 1.090 nan 8.230 nan 0.000 0.428 484 A N 4.331 127.196 122.820 0.074 0.000 2.249 484 A HA 0.569 4.889 4.320 0.000 0.000 0.314 484 A C -0.361 177.284 177.584 0.102 0.000 1.290 484 A CA -0.527 51.548 52.037 0.064 0.000 0.893 484 A CB 0.521 19.548 19.000 0.044 0.000 1.165 484 A HN 0.771 nan 8.150 nan 0.000 0.530 485 R N 2.553 123.027 120.500 -0.043 0.000 2.346 485 R HA 0.693 5.033 4.340 0.000 0.000 0.311 485 R C -1.475 174.815 176.300 -0.018 0.000 0.983 485 R CA -0.377 55.530 56.100 -0.322 0.000 0.880 485 R CB 0.650 30.632 30.300 -0.530 0.000 1.100 485 R HN 0.786 nan 8.270 nan 0.000 0.453 486 F N 2.265 122.122 119.950 -0.155 0.000 2.628 486 F HA 0.558 5.085 4.527 0.000 0.000 0.309 486 F C -2.859 173.008 175.800 0.112 0.000 1.108 486 F CA -2.943 55.053 58.000 -0.007 0.000 0.971 486 F CB 1.360 40.339 39.000 -0.036 0.000 1.279 486 F HN 0.374 nan 8.300 nan 0.000 0.441 487 P HA 0.229 nan 4.420 nan 0.000 0.271 487 P C -1.269 176.161 177.300 0.216 0.000 1.216 487 P CA 0.389 63.530 63.100 0.069 0.000 0.776 487 P CB 1.022 32.749 31.700 0.045 0.000 0.881 488 F N 2.768 122.642 119.950 -0.127 0.000 2.619 488 F HA 0.271 4.798 4.527 0.000 0.000 0.308 488 F C 0.595 176.359 175.800 -0.060 0.000 1.097 488 F CA -1.104 56.880 58.000 -0.026 0.000 0.953 488 F CB 1.281 40.223 39.000 -0.096 0.000 1.287 488 F HN 0.355 nan 8.300 nan 0.000 0.446 489 Y N 1.228 121.068 120.300 -0.768 0.000 2.544 489 Y HA 0.381 4.931 4.550 0.000 0.000 0.286 489 Y C 0.302 175.954 175.900 -0.414 0.000 1.141 489 Y CA 0.919 58.714 58.100 -0.508 0.000 1.299 489 Y CB -0.249 37.946 38.460 -0.442 0.000 1.030 489 Y HN 0.508 nan 8.280 nan 0.000 0.543 490 T N -0.284 113.606 114.554 -1.106 0.000 2.885 490 T HA 0.300 4.650 4.350 0.000 0.000 0.322 490 T C 0.256 174.817 174.700 -0.231 0.000 1.387 490 T CA -0.064 61.641 62.100 -0.658 0.000 1.041 490 T CB 1.430 69.784 68.868 -0.856 0.000 1.287 490 T HN 0.237 nan 8.240 nan 0.000 0.491 491 T N -0.005 114.468 114.554 -0.135 0.000 3.092 491 T HA 0.435 4.785 4.350 0.000 0.000 0.258 491 T C 0.367 175.129 174.700 0.103 0.000 1.031 491 T CA -0.244 61.835 62.100 -0.035 0.000 0.925 491 T CB 0.024 68.766 68.868 -0.210 0.000 1.036 491 T HN 0.588 nan 8.240 nan 0.000 0.544 492 E N 0.364 120.624 120.200 0.100 0.000 2.330 492 E HA 0.676 5.026 4.350 0.000 0.000 0.256 492 E C 1.374 178.159 176.600 0.309 0.000 1.146 492 E CA -0.357 56.140 56.400 0.161 0.000 0.945 492 E CB 0.762 30.512 29.700 0.083 0.000 1.182 492 E HN 0.159 nan 8.360 nan 0.000 0.480 493 A N 1.229 124.217 122.820 0.281 0.000 1.972 493 A HA -0.214 4.106 4.320 0.000 0.000 0.219 493 A C 1.498 179.169 177.584 0.145 0.000 1.169 493 A CA 2.125 54.358 52.037 0.326 0.000 0.635 493 A CB -0.812 18.322 19.000 0.223 0.000 0.810 493 A HN 0.695 nan 8.150 nan 0.000 0.446 494 D N -0.568 119.905 120.400 0.121 0.000 2.350 494 D HA 0.015 4.655 4.640 0.000 0.000 0.216 494 D C 1.523 177.899 176.300 0.126 0.000 0.968 494 D CA 0.950 55.004 54.000 0.091 0.000 0.894 494 D CB -1.001 39.889 40.800 0.149 0.000 0.909 494 D HN 0.304 nan 8.370 nan 0.000 0.520 495 G N 0.436 109.340 108.800 0.174 0.000 2.470 495 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 495 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 495 G C 1.382 176.228 174.900 -0.089 0.000 1.121 495 G CA 0.473 45.812 45.100 0.397 0.000 0.766 495 G HN 0.436 nan 8.290 nan 0.000 0.553 496 E N 0.066 119.694 120.200 -0.953 0.000 2.209 496 E HA -0.112 4.238 4.350 0.000 0.000 0.196 496 E C 2.508 178.842 176.600 -0.444 0.000 0.993 496 E CA 0.746 56.369 56.400 -1.296 0.000 0.819 496 E CB -0.032 28.802 29.700 -1.444 0.000 0.745 496 E HN 0.286 nan 8.360 nan 0.000 0.477 497 V N -0.097 119.677 119.914 -0.235 0.000 2.324 497 V HA -0.272 3.848 4.120 0.000 0.000 0.250 497 V C 1.678 177.643 176.094 -0.214 0.000 1.060 497 V CA 2.141 64.307 62.300 -0.223 0.000 1.042 497 V CB -0.618 31.057 31.823 -0.247 0.000 0.650 497 V HN 0.479 nan 8.190 nan 0.000 0.450 498 W N -0.049 121.320 121.300 0.116 0.000 2.436 498 W HA -0.056 4.604 4.660 0.000 0.000 0.284 498 W C 2.300 178.903 176.519 0.141 0.000 1.225 498 W CA 1.051 58.515 57.345 0.198 0.000 1.271 498 W CB -0.374 29.326 29.460 0.400 0.000 1.114 498 W HN 0.285 nan 8.180 nan 0.000 0.559 499 D N 0.657 121.220 120.400 0.273 0.000 2.104 499 D HA -0.199 4.441 4.640 0.000 0.000 0.194 499 D C 1.791 178.184 176.300 0.155 0.000 0.994 499 D CA 1.671 55.815 54.000 0.239 0.000 0.830 499 D CB 0.015 40.981 40.800 0.277 0.000 0.959 499 D HN 0.006 nan 8.370 nan 0.000 0.452 500 K N -0.104 120.327 120.400 0.051 0.000 2.057 500 K HA -0.110 4.210 4.320 0.000 0.000 0.207 500 K C 2.255 178.893 176.600 0.063 0.000 1.049 500 K CA 1.058 57.361 56.287 0.026 0.000 0.931 500 K CB -0.007 32.463 32.500 -0.050 0.000 0.714 500 K HN 0.115 nan 8.250 nan 0.000 0.440 501 K N 0.846 121.291 120.400 0.076 0.000 2.057 501 K HA -0.104 4.216 4.320 0.000 0.000 0.207 501 K C 2.117 178.926 176.600 0.348 0.000 1.049 501 K CA 1.121 57.496 56.287 0.148 0.000 0.931 501 K CB -0.116 32.425 32.500 0.067 0.000 0.714 501 K HN 0.075 nan 8.250 nan 0.000 0.440 502 L N 1.012 122.444 121.223 0.349 0.000 2.056 502 L HA -0.178 4.162 4.340 0.000 0.000 0.207 502 L C 2.294 179.230 176.870 0.110 0.000 1.078 502 L CA 1.313 56.270 54.840 0.195 0.000 0.749 502 L CB -0.284 41.840 42.059 0.109 0.000 0.901 502 L HN 0.118 nan 8.230 nan 0.000 0.433 503 K N -0.042 120.428 120.400 0.118 0.000 2.032 503 K HA -0.201 4.119 4.320 0.000 0.000 0.209 503 K C 1.709 178.353 176.600 0.072 0.000 1.048 503 K CA 1.731 58.068 56.287 0.084 0.000 0.927 503 K CB -0.202 32.349 32.500 0.086 0.000 0.712 503 K HN 0.264 nan 8.250 nan 0.000 0.441 504 D N 0.273 120.725 120.400 0.086 0.000 2.178 504 D HA -0.115 4.525 4.640 0.000 0.000 0.201 504 D C 1.730 178.083 176.300 0.088 0.000 0.980 504 D CA 1.213 55.256 54.000 0.073 0.000 0.842 504 D CB -0.091 40.746 40.800 0.062 0.000 0.948 504 D HN 0.239 nan 8.370 nan 0.000 0.472 505 A N 0.053 122.954 122.820 0.136 0.000 1.898 505 A HA -0.039 4.281 4.320 0.000 0.000 0.214 505 A C 2.028 179.643 177.584 0.052 0.000 1.183 505 A CA 1.463 53.586 52.037 0.144 0.000 0.622 505 A CB -0.070 19.101 19.000 0.285 0.000 0.824 505 A HN 0.473 nan 8.150 nan 0.000 0.444 506 C N -4.779 114.530 119.300 0.015 0.000 3.798 506 C HA 0.570 5.030 4.460 0.000 0.000 0.285 506 C C 0.881 175.867 174.990 -0.008 0.000 1.968 506 C CA 0.192 59.200 59.018 -0.015 0.000 1.685 506 C CB -0.525 27.175 27.740 -0.067 0.000 3.276 506 C HN 0.693 nan 8.230 nan 0.000 0.525 507 S N 0.227 115.935 115.700 0.013 0.000 3.382 507 S HA -0.095 4.375 4.470 0.000 0.000 0.293 507 S C 0.386 174.997 174.600 0.018 0.000 1.262 507 S CA 0.984 59.194 58.200 0.017 0.000 0.969 507 S CB -1.993 61.210 63.200 0.006 0.000 1.136 507 S HN 1.831 nan 8.310 nan 0.000 0.635 508 A N 1.069 123.899 122.820 0.017 0.000 2.306 508 A HA 0.686 5.006 4.320 0.000 0.000 0.330 508 A C 0.154 177.781 177.584 0.072 0.000 1.146 508 A CA -0.481 51.573 52.037 0.029 0.000 0.827 508 A CB 0.837 19.837 19.000 -0.000 0.000 1.178 508 A HN 0.546 nan 8.150 nan 0.000 0.490 509 E N 1.414 121.675 120.200 0.102 0.000 2.277 509 E HA 0.596 4.946 4.350 0.000 0.000 0.266 509 E C -1.270 175.441 176.600 0.185 0.000 0.901 509 E CA -0.782 55.712 56.400 0.157 0.000 0.782 509 E CB 1.349 31.148 29.700 0.164 0.000 1.228 509 E HN 0.493 nan 8.360 nan 0.000 0.424 510 I N 3.075 123.796 120.570 0.252 0.000 2.505 510 I HA 0.036 4.206 4.170 0.000 0.000 0.287 510 I C 1.314 177.530 176.117 0.165 0.000 1.104 510 I CA -0.376 61.070 61.300 0.244 0.000 1.387 510 I CB 0.376 38.566 38.000 0.317 0.000 1.404 510 I HN 0.451 nan 8.210 nan 0.000 0.528 511 R N 4.496 125.070 120.500 0.123 0.000 2.090 511 R HA 0.336 4.676 4.340 0.000 0.000 0.219 511 R C 0.824 177.135 176.300 0.019 0.000 1.100 511 R CA 0.428 56.572 56.100 0.073 0.000 0.991 511 R CB -0.023 30.331 30.300 0.090 0.000 0.893 511 R HN 0.899 nan 8.270 nan 0.000 0.443 512 G N 0.219 109.052 108.800 0.054 0.000 2.345 512 G HA2 0.099 4.059 3.960 0.000 0.000 0.285 512 G HA3 0.099 4.059 3.960 0.000 0.000 0.285 512 G C -1.674 173.332 174.900 0.178 0.000 1.297 512 G CA -0.507 44.627 45.100 0.056 0.000 0.875 512 G HN 0.333 nan 8.290 nan 0.000 0.506 513 H N -0.250 118.847 119.070 0.045 0.000 2.894 513 H HA 0.710 5.266 4.556 0.000 0.000 0.368 513 H C -1.402 173.957 175.328 0.053 0.000 1.181 513 H CA -0.952 55.163 56.048 0.113 0.000 1.146 513 H CB 2.081 31.877 29.762 0.057 0.000 1.839 513 H HN 0.467 nan 8.280 nan 0.000 0.557 514 N N 1.803 120.512 118.700 0.014 0.000 2.439 514 N HA 0.199 4.939 4.740 0.000 0.000 0.249 514 N C -2.015 173.472 175.510 -0.038 0.000 1.003 514 N CA -2.164 50.811 53.050 -0.126 0.000 0.942 514 N CB 1.437 39.891 38.487 -0.054 0.000 1.115 514 N HN 0.368 nan 8.380 nan 0.000 0.505 515 P HA -0.025 nan 4.420 nan 0.000 0.222 515 P C 0.280 177.589 177.300 0.015 0.000 1.147 515 P CA 0.907 64.013 63.100 0.010 0.000 0.790 515 P CB 0.446 32.105 31.700 -0.068 0.000 0.780 516 D N -0.405 119.971 120.400 -0.039 0.000 2.348 516 D HA -0.049 4.592 4.640 0.000 0.000 0.216 516 D C 0.364 176.671 176.300 0.012 0.000 0.970 516 D CA 0.729 54.709 54.000 -0.033 0.000 0.889 516 D CB -0.110 40.639 40.800 -0.086 0.000 0.912 516 D HN 0.360 nan 8.370 nan 0.000 0.524 517 E N 1.344 121.583 120.200 0.064 0.000 2.152 517 E HA 0.156 4.506 4.350 0.000 0.000 0.285 517 E C -0.138 176.566 176.600 0.174 0.000 1.043 517 E CA -0.327 56.151 56.400 0.129 0.000 0.839 517 E CB 0.761 30.582 29.700 0.202 0.000 1.069 517 E HN -0.064 nan 8.360 nan 0.000 0.399 518 N N 2.234 121.021 118.700 0.144 0.000 2.426 518 N HA 0.135 4.875 4.740 0.000 0.000 0.275 518 N C -0.809 174.804 175.510 0.172 0.000 1.019 518 N CA -0.286 52.832 53.050 0.113 0.000 0.941 518 N CB 1.882 40.404 38.487 0.058 0.000 1.123 518 N HN 0.229 nan 8.380 nan 0.000 0.486 519 V N 4.077 124.017 119.914 0.043 0.000 2.715 519 V HA 0.177 4.297 4.120 0.000 0.000 0.299 519 V C 0.225 176.335 176.094 0.027 0.000 1.054 519 V CA -0.322 61.941 62.300 -0.062 0.000 1.077 519 V CB 0.417 32.022 31.823 -0.363 0.000 0.972 519 V HN 0.438 nan 8.190 nan 0.000 0.484 520 L N 8.928 130.204 121.223 0.089 0.000 2.416 520 L HA 0.336 4.676 4.340 0.000 0.000 0.272 520 L C -1.833 175.045 176.870 0.013 0.000 1.161 520 L CA -1.509 53.368 54.840 0.062 0.000 0.845 520 L CB 0.482 42.593 42.059 0.088 0.000 1.119 520 L HN 0.558 nan 8.230 nan 0.000 0.464 521 P HA 0.051 nan 4.420 nan 0.000 0.269 521 P C 0.721 178.020 177.300 -0.003 0.000 1.209 521 P CA 0.369 63.466 63.100 -0.006 0.000 0.776 521 P CB 1.008 32.706 31.700 -0.003 0.000 0.876 522 G N 1.053 109.847 108.800 -0.011 0.000 2.179 522 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 522 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 522 G C 0.178 175.076 174.900 -0.004 0.000 0.977 522 G CA 0.255 45.351 45.100 -0.007 0.000 0.641 522 G HN 0.660 nan 8.290 nan 0.000 0.533 523 E N 0.273 120.469 120.200 -0.007 0.000 2.383 523 E HA 0.477 4.827 4.350 0.000 0.000 0.264 523 E C 0.800 177.390 176.600 -0.017 0.000 1.050 523 E CA 0.062 56.463 56.400 0.001 0.000 0.896 523 E CB 1.033 30.738 29.700 0.009 0.000 0.982 523 E HN 0.811 nan 8.360 nan 0.000 0.424 524 V N 1.445 121.358 119.914 -0.001 0.000 2.769 524 V HA 0.364 4.484 4.120 0.000 0.000 0.312 524 V C -0.018 176.082 176.094 0.010 0.000 1.058 524 V CA -1.374 60.922 62.300 -0.007 0.000 0.952 524 V CB 1.303 33.122 31.823 -0.007 0.000 1.019 524 V HN 0.915 nan 8.190 nan 0.000 0.445 525 C N 4.059 123.360 119.300 0.003 0.000 2.633 525 C HA 0.538 4.998 4.460 0.000 0.000 0.415 525 C C 2.015 177.035 174.990 0.050 0.000 1.393 525 C CA 0.363 59.409 59.018 0.047 0.000 1.700 525 C CB -0.311 27.430 27.740 0.003 0.000 2.541 525 C HN 1.355 nan 8.230 nan 0.000 0.603 526 A N 4.930 127.833 122.820 0.138 0.000 2.076 526 A HA -0.041 4.279 4.320 0.000 0.000 0.220 526 A C 1.850 179.397 177.584 -0.062 0.000 1.160 526 A CA 1.696 53.773 52.037 0.066 0.000 0.653 526 A CB -0.257 18.814 19.000 0.118 0.000 0.801 526 A HN 0.945 nan 8.150 nan 0.000 0.455 527 L N -1.333 119.789 121.223 -0.169 0.000 2.445 527 L HA 0.031 4.371 4.340 0.000 0.000 0.207 527 L C 2.583 179.128 176.870 -0.541 0.000 1.053 527 L CA 1.143 55.647 54.840 -0.560 0.000 0.841 527 L CB -0.159 41.197 42.059 -1.172 0.000 1.074 527 L HN 0.474 nan 8.230 nan 0.000 0.479 528 S N -1.165 114.313 115.700 -0.371 0.000 2.497 528 S HA 0.220 4.690 4.470 0.000 0.000 0.218 528 S C 1.587 176.111 174.600 -0.127 0.000 1.023 528 S CA 0.538 58.624 58.200 -0.190 0.000 0.913 528 S CB 0.925 63.903 63.200 -0.371 0.000 0.800 528 S HN 0.464 nan 8.310 nan 0.000 0.505 529 G N 1.558 110.291 108.800 -0.111 0.000 2.205 529 G HA2 -0.276 3.684 3.960 0.000 0.000 0.261 529 G HA3 -0.276 3.684 3.960 0.000 0.000 0.261 529 G C 0.116 174.969 174.900 -0.078 0.000 0.980 529 G CA 0.429 45.487 45.100 -0.071 0.000 0.632 529 G HN 0.602 nan 8.290 nan 0.000 0.533 530 K N 0.999 121.323 120.400 -0.126 0.000 2.132 530 K HA 0.412 4.732 4.320 0.000 0.000 0.240 530 K C -2.337 174.230 176.600 -0.055 0.000 1.036 530 K CA -1.486 54.735 56.287 -0.111 0.000 0.888 530 K CB 0.229 32.608 32.500 -0.202 0.000 1.071 530 K HN 0.041 nan 8.250 nan 0.000 0.502 531 P HA -0.013 nan 4.420 nan 0.000 0.268 531 P C -1.268 176.010 177.300 -0.035 0.000 1.204 531 P CA 0.071 63.152 63.100 -0.031 0.000 0.768 531 P CB 0.683 32.366 31.700 -0.027 0.000 0.842 532 A N 2.927 125.710 122.820 -0.062 0.000 2.363 532 A HA 0.369 4.689 4.320 0.000 0.000 0.270 532 A C 1.012 178.506 177.584 -0.149 0.000 1.121 532 A CA -0.215 51.756 52.037 -0.109 0.000 0.800 532 A CB -0.022 18.892 19.000 -0.142 0.000 1.052 532 A HN 0.509 nan 8.150 nan 0.000 0.493 533 V N -0.636 119.170 119.914 -0.180 0.000 3.605 533 V HA 0.367 4.488 4.120 0.000 0.000 0.284 533 V C 0.404 176.351 176.094 -0.246 0.000 1.386 533 V CA 0.409 62.597 62.300 -0.186 0.000 1.053 533 V CB -1.545 30.183 31.823 -0.159 0.000 0.857 533 V HN 1.559 nan 8.190 nan 0.000 0.436 534 C N -2.049 117.058 119.300 -0.322 0.000 3.259 534 C HA 0.733 5.193 4.460 0.000 0.000 0.344 534 C C -1.480 173.227 174.990 -0.472 0.000 1.401 534 C CA -1.098 57.712 59.018 -0.347 0.000 1.219 534 C CB 0.523 28.066 27.740 -0.329 0.000 1.521 534 C HN 0.320 nan 8.230 nan 0.000 0.455 535 Y N 1.719 121.974 120.300 -0.074 0.000 2.369 535 Y HA 0.659 5.209 4.550 0.000 0.000 0.337 535 Y C 0.729 176.451 175.900 -0.296 0.000 0.961 535 Y CA -0.764 57.206 58.100 -0.217 0.000 1.186 535 Y CB 0.843 39.169 38.460 -0.224 0.000 1.139 535 Y HN 0.516 nan 8.280 nan 0.000 0.494 536 M N 3.047 122.342 119.600 -0.509 0.000 2.291 536 M HA 0.275 4.755 4.480 0.000 0.000 0.324 536 M C -1.020 174.852 176.300 -0.714 0.000 1.148 536 M CA -0.628 54.317 55.300 -0.592 0.000 1.104 536 M CB 0.602 32.616 32.600 -0.977 0.000 1.483 536 M HN 0.599 nan 8.290 nan 0.000 0.467 537 Y N 0.014 120.163 120.300 -0.251 0.000 2.350 537 Y HA 0.415 4.965 4.550 0.000 0.000 0.338 537 Y C -0.010 175.918 175.900 0.046 0.000 0.961 537 Y CA -0.683 57.374 58.100 -0.072 0.000 1.100 537 Y CB 1.933 40.373 38.460 -0.033 0.000 1.179 537 Y HN 0.733 nan 8.280 nan 0.000 0.454 538 C N 3.380 122.851 119.300 0.286 0.000 2.493 538 C HA 1.000 5.460 4.460 0.000 0.000 0.326 538 C C -0.561 174.519 174.990 0.151 0.000 1.200 538 C CA -0.197 58.968 59.018 0.244 0.000 1.739 538 C CB -0.131 27.783 27.740 0.291 0.000 2.300 538 C HN 1.010 nan 8.230 nan 0.000 0.500 539 A N 4.341 127.226 122.820 0.109 0.000 2.597 539 A HA 0.600 4.921 4.320 0.000 0.000 0.292 539 A C -1.478 176.134 177.584 0.047 0.000 1.057 539 A CA -0.642 51.434 52.037 0.064 0.000 0.674 539 A CB 0.825 19.866 19.000 0.068 0.000 1.278 539 A HN 0.873 nan 8.150 nan 0.000 0.416 540 K N 0.885 121.293 120.400 0.014 0.000 2.368 540 K HA 0.437 4.757 4.320 0.000 0.000 0.282 540 K C 0.027 176.623 176.600 -0.006 0.000 1.035 540 K CA 0.173 56.456 56.287 -0.007 0.000 0.973 540 K CB 1.152 33.625 32.500 -0.045 0.000 0.957 540 K HN 0.609 nan 8.250 nan 0.000 0.474 541 S N 2.295 117.996 115.700 0.003 0.000 2.578 541 S HA 0.376 4.846 4.470 0.000 0.000 0.301 541 S C -0.719 173.875 174.600 -0.009 0.000 1.091 541 S CA -0.705 57.521 58.200 0.044 0.000 1.032 541 S CB 0.475 63.727 63.200 0.087 0.000 1.064 541 S HN 0.381 nan 8.310 nan 0.000 0.508 542 Y N 0.000 120.323 120.300 0.038 0.000 2.660 542 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 542 Y CA 0.000 58.119 58.100 0.032 0.000 1.940 542 Y CB 0.000 38.471 38.460 0.019 0.000 1.050 542 Y HN 0.000 nan 8.280 nan 0.000 0.758