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 3f7z_1_A DATA FIRST_RESID 34 DATA SEQUENCE LSKVTTVVAT PGQGPDRPQE VSYTDTKVIG NGSFGVVYQA KLCDSGELVA DATA SEQUENCE IKKVLQDKRF KNRELQIMRK LDHCNIVRLR YFFYSSGEXX XEVYLNLVLD DATA SEQUENCE YVPETVYRVA RHYSRAKQTL PVIYVKLYMY QLFRSLAYIH SFGICHRDIK DATA SEQUENCE PQNLLLDPDT AVLKLCDFGS AKQLVRGEPN VSXICSRYYR APELIFGATD DATA SEQUENCE YTSSIDVWSA GCVLAELLLG QPIFPGDSGV DQLVEIIKVL GTPTREQIRE DATA SEQUENCE MNPNXXXXXX XQIKAHPWTK VFRPRTPPEA IALCSRLLEY TPTARLTPLE DATA SEQUENCE ACAHSFFDEL RDPNVKLPNG RDTPALFNFT TQELSSNPPL ATILIPPHAR 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 34 L HA 0.000 nan 4.340 nan 0.000 0.249 34 L C 0.000 176.869 176.870 -0.001 0.000 1.165 34 L CA 0.000 54.850 54.840 0.016 0.000 0.813 34 L CB 0.000 42.068 42.059 0.015 0.000 0.961 35 S N -0.409 115.285 115.700 -0.009 0.000 2.458 35 S HA 0.166 4.582 4.470 -0.090 0.000 0.223 35 S C 0.828 175.407 174.600 -0.036 0.000 1.019 35 S CA 0.366 58.554 58.200 -0.020 0.000 0.937 35 S CB 0.073 63.263 63.200 -0.017 0.000 0.788 35 S HN 0.091 nan 8.310 nan 0.000 0.511 36 K N 2.399 122.774 120.400 -0.041 0.000 2.448 36 K HA 0.130 4.396 4.320 -0.090 0.000 0.278 36 K C -0.796 175.742 176.600 -0.103 0.000 1.009 36 K CA 0.167 56.414 56.287 -0.067 0.000 0.995 36 K CB 0.836 33.297 32.500 -0.065 0.000 0.917 36 K HN 0.034 nan 8.250 nan 0.000 0.481 37 V N 3.843 123.680 119.914 -0.129 0.000 2.383 37 V HA 0.157 4.222 4.120 -0.090 0.000 0.275 37 V C 0.237 176.164 176.094 -0.278 0.000 1.036 37 V CA -0.526 61.663 62.300 -0.186 0.000 0.889 37 V CB 1.531 33.267 31.823 -0.144 0.000 0.985 37 V HN 0.673 nan 8.190 nan 0.000 0.459 38 T N 3.873 118.136 114.554 -0.484 0.000 2.767 38 T HA 0.433 4.729 4.350 -0.090 0.000 0.284 38 T C 0.090 174.388 174.700 -0.670 0.000 0.973 38 T CA -0.234 61.484 62.100 -0.637 0.000 0.996 38 T CB 1.025 69.325 68.868 -0.947 0.000 0.927 38 T HN 0.699 nan 8.240 nan 0.000 0.456 39 T N 3.406 117.703 114.554 -0.429 0.000 2.786 39 T HA 0.630 4.926 4.350 -0.090 0.000 0.283 39 T C 0.049 174.553 174.700 -0.327 0.000 0.992 39 T CA -0.691 61.203 62.100 -0.343 0.000 0.954 39 T CB 0.959 69.691 68.868 -0.226 0.000 0.934 39 T HN 0.561 nan 8.240 nan 0.000 0.440 40 V N 0.547 120.234 119.914 -0.378 0.000 3.126 40 V HA 0.832 4.898 4.120 -0.090 0.000 0.314 40 V C -0.549 175.357 176.094 -0.313 0.000 1.138 40 V CA -1.094 60.959 62.300 -0.411 0.000 1.034 40 V CB 1.943 33.228 31.823 -0.895 0.000 1.075 40 V HN 0.523 nan 8.190 nan 0.000 0.442 41 V N 2.154 121.941 119.914 -0.211 0.000 2.304 41 V HA 0.779 4.845 4.120 -0.090 0.000 0.269 41 V C 0.586 176.616 176.094 -0.106 0.000 1.036 41 V CA 0.311 62.530 62.300 -0.134 0.000 0.840 41 V CB 0.329 32.115 31.823 -0.061 0.000 1.036 41 V HN 1.302 nan 8.190 nan 0.000 0.466 42 A N 3.611 126.335 122.820 -0.159 0.000 2.340 42 A HA 0.814 5.079 4.320 -0.090 0.000 0.331 42 A C 0.120 177.646 177.584 -0.098 0.000 1.140 42 A CA -0.508 51.471 52.037 -0.098 0.000 0.801 42 A CB 1.272 20.197 19.000 -0.126 0.000 1.234 42 A HN 0.590 nan 8.150 nan 0.000 0.469 43 T N 4.186 118.569 114.554 -0.286 0.000 2.767 43 T HA 0.471 4.767 4.350 -0.090 0.000 0.288 43 T C -2.569 172.074 174.700 -0.094 0.000 0.963 43 T CA -0.781 61.122 62.100 -0.329 0.000 1.019 43 T CB 0.861 69.237 68.868 -0.820 0.000 0.923 43 T HN 0.401 nan 8.240 nan 0.000 0.468 44 P HA 0.004 nan 4.420 nan 0.000 0.263 44 P C 1.143 178.482 177.300 0.064 0.000 1.168 44 P CA 0.276 63.389 63.100 0.021 0.000 0.759 44 P CB 0.396 32.106 31.700 0.017 0.000 0.782 45 G N 2.539 111.340 108.800 0.002 0.000 2.418 45 G HA2 -0.248 3.658 3.960 -0.090 0.000 0.217 45 G HA3 -0.248 3.658 3.960 -0.090 0.000 0.217 45 G C 1.124 176.064 174.900 0.066 0.000 1.158 45 G CA 0.971 46.131 45.100 0.100 0.000 0.771 45 G HN 0.450 nan 8.290 nan 0.000 0.545 46 Q N -0.479 119.324 119.800 0.005 0.000 2.423 46 Q HA 0.289 4.575 4.340 -0.090 0.000 0.231 46 Q C 1.772 177.787 176.000 0.026 0.000 0.894 46 Q CA 0.361 56.169 55.803 0.009 0.000 0.938 46 Q CB 0.233 28.963 28.738 -0.013 0.000 1.079 46 Q HN 0.379 nan 8.270 nan 0.000 0.552 47 G N 1.379 110.189 108.800 0.017 0.000 2.590 47 G HA2 0.240 4.146 3.960 -0.090 0.000 0.276 47 G HA3 0.240 4.146 3.960 -0.090 0.000 0.276 47 G C -2.099 172.829 174.900 0.047 0.000 1.337 47 G CA -0.784 44.332 45.100 0.026 0.000 1.030 47 G HN 0.038 nan 8.290 nan 0.000 0.534 48 P HA 0.089 nan 4.420 nan 0.000 0.269 48 P C -0.252 177.084 177.300 0.061 0.000 1.217 48 P CA -0.265 62.865 63.100 0.050 0.000 0.783 48 P CB 0.508 32.232 31.700 0.040 0.000 0.898 49 D N 2.745 123.187 120.400 0.071 0.000 2.597 49 D HA -0.007 4.578 4.640 -0.090 0.000 0.228 49 D C -0.373 175.957 176.300 0.050 0.000 1.120 49 D CA 0.287 54.334 54.000 0.079 0.000 1.083 49 D CB -0.423 40.438 40.800 0.103 0.000 1.116 49 D HN 0.078 nan 8.370 nan 0.000 0.487 50 R N 3.238 123.761 120.500 0.038 0.000 2.407 50 R HA 0.300 4.586 4.340 -0.090 0.000 0.298 50 R C -2.561 173.751 176.300 0.020 0.000 1.166 50 R CA -1.704 54.413 56.100 0.028 0.000 1.006 50 R CB 1.609 31.927 30.300 0.030 0.000 1.145 50 R HN 0.165 nan 8.270 nan 0.000 0.538 51 P HA 0.057 nan 4.420 nan 0.000 0.267 51 P C -0.585 176.706 177.300 -0.015 0.000 1.200 51 P CA 0.041 63.129 63.100 -0.020 0.000 0.772 51 P CB 0.745 32.428 31.700 -0.029 0.000 0.855 52 Q N 0.463 120.243 119.800 -0.034 0.000 2.433 52 Q HA 0.332 4.618 4.340 -0.090 0.000 0.279 52 Q C -0.579 175.342 176.000 -0.131 0.000 1.105 52 Q CA -0.824 54.944 55.803 -0.058 0.000 0.815 52 Q CB 1.932 30.656 28.738 -0.023 0.000 1.403 52 Q HN 0.376 nan 8.270 nan 0.000 0.435 53 E N 0.639 120.764 120.200 -0.124 0.000 2.316 53 E HA 0.299 4.595 4.350 -0.090 0.000 0.275 53 E C -1.201 175.272 176.600 -0.212 0.000 1.029 53 E CA -0.153 56.152 56.400 -0.160 0.000 0.871 53 E CB 1.086 30.715 29.700 -0.119 0.000 1.022 53 E HN 0.142 nan 8.360 nan 0.000 0.418 54 V N 2.841 122.593 119.914 -0.271 0.000 2.577 54 V HA 0.225 4.291 4.120 -0.090 0.000 0.303 54 V C -0.518 175.454 176.094 -0.205 0.000 1.042 54 V CA -0.659 61.466 62.300 -0.292 0.000 0.872 54 V CB 2.144 33.668 31.823 -0.498 0.000 0.998 54 V HN 0.574 nan 8.190 nan 0.000 0.423 55 S N 4.515 120.129 115.700 -0.144 0.000 2.454 55 S HA 0.830 5.246 4.470 -0.090 0.000 0.306 55 S C -1.088 173.481 174.600 -0.052 0.000 1.100 55 S CA -0.512 57.584 58.200 -0.172 0.000 1.087 55 S CB 1.123 64.231 63.200 -0.152 0.000 1.019 55 S HN 0.722 nan 8.310 nan 0.000 0.480 56 Y N -0.576 119.646 120.300 -0.129 0.000 2.581 56 Y HA 0.894 5.390 4.550 -0.089 0.000 0.345 56 Y C -0.215 175.639 175.900 -0.076 0.000 1.036 56 Y CA -0.935 57.112 58.100 -0.089 0.000 1.042 56 Y CB 1.308 39.724 38.460 -0.074 0.000 1.289 56 Y HN 0.515 nan 8.280 nan 0.000 0.471 57 T N -0.352 114.272 114.554 0.116 0.000 2.754 57 T HA 0.397 4.693 4.350 -0.090 0.000 0.296 57 T C -1.446 173.295 174.700 0.068 0.000 1.205 57 T CA -0.111 62.010 62.100 0.036 0.000 1.009 57 T CB 0.832 69.686 68.868 -0.025 0.000 1.368 57 T HN 0.850 nan 8.240 nan 0.000 0.509 58 D N 0.888 121.308 120.400 0.034 0.000 2.800 58 D HA -0.105 4.481 4.640 -0.090 0.000 0.232 58 D C -0.277 176.058 176.300 0.058 0.000 1.137 58 D CA 1.036 55.054 54.000 0.030 0.000 0.718 58 D CB -1.882 38.922 40.800 0.007 0.000 1.084 58 D HN 0.541 nan 8.370 nan 0.000 0.432 59 T N 1.347 115.955 114.554 0.090 0.000 2.799 59 T HA 0.284 4.579 4.350 -0.090 0.000 0.296 59 T C 0.753 175.541 174.700 0.148 0.000 0.947 59 T CA -0.018 62.161 62.100 0.132 0.000 1.141 59 T CB 0.896 69.843 68.868 0.132 0.000 0.891 59 T HN 0.245 nan 8.240 nan 0.000 0.533 60 K N 1.075 121.591 120.400 0.194 0.000 2.464 60 K HA 0.644 4.910 4.320 -0.090 0.000 0.253 60 K C -0.659 176.081 176.600 0.235 0.000 0.933 60 K CA -1.130 55.270 56.287 0.189 0.000 0.801 60 K CB 1.753 34.312 32.500 0.099 0.000 1.271 60 K HN 0.335 nan 8.250 nan 0.000 0.430 61 V N 3.502 123.505 119.914 0.148 0.000 2.637 61 V HA 0.215 4.281 4.120 -0.090 0.000 0.296 61 V C 0.584 176.669 176.094 -0.015 0.000 1.046 61 V CA 0.060 62.318 62.300 -0.071 0.000 1.066 61 V CB 0.014 31.708 31.823 -0.215 0.000 0.968 61 V HN 0.921 nan 8.190 nan 0.000 0.483 62 I N 3.217 123.771 120.570 -0.028 0.000 4.456 62 I HA 0.740 4.856 4.170 -0.090 0.000 0.329 62 I C 0.760 176.889 176.117 0.021 0.000 1.313 62 I CA 0.286 61.600 61.300 0.024 0.000 1.205 62 I CB 0.408 38.452 38.000 0.073 0.000 1.179 62 I HN 0.781 nan 8.210 nan 0.000 0.419 63 G N 1.113 109.926 108.800 0.022 0.000 2.733 63 G HA2 0.480 4.385 3.960 -0.090 0.000 0.297 63 G HA3 0.480 4.385 3.960 -0.090 0.000 0.297 63 G C -2.083 172.944 174.900 0.212 0.000 1.422 63 G CA -0.399 44.800 45.100 0.164 0.000 0.942 63 G HN 0.031 nan 8.290 nan 0.000 0.510 64 N N 0.362 119.169 118.700 0.178 0.000 2.701 64 N HA 0.534 5.220 4.740 -0.090 0.000 0.258 64 N C 0.051 175.363 175.510 -0.329 0.000 1.262 64 N CA 0.242 53.242 53.050 -0.084 0.000 0.780 64 N CB 1.381 39.816 38.487 -0.086 0.000 1.380 64 N HN 0.962 nan 8.380 nan 0.000 0.548 65 G N -0.101 108.131 108.800 -0.948 0.000 3.107 65 G HA2 0.240 4.146 3.960 -0.090 0.000 0.233 65 G HA3 0.240 4.146 3.960 -0.090 0.000 0.233 65 G C 0.692 175.044 174.900 -0.913 0.000 1.168 65 G CA 0.092 44.557 45.100 -1.059 0.000 0.801 65 G HN 0.243 nan 8.290 nan 0.000 0.605 66 S N -0.166 115.104 115.700 -0.716 0.000 2.402 66 S HA -0.094 4.322 4.470 -0.090 0.000 0.229 66 S C 2.132 176.563 174.600 -0.282 0.000 1.021 66 S CA 2.032 60.021 58.200 -0.352 0.000 0.974 66 S CB -0.709 62.392 63.200 -0.165 0.000 0.800 66 S HN 0.690 nan 8.310 nan 0.000 0.484 67 F N 1.724 121.654 119.950 -0.034 0.000 2.365 67 F HA 0.478 4.953 4.527 -0.087 0.000 0.300 67 F C 1.429 177.217 175.800 -0.020 0.000 1.090 67 F CA -0.179 57.803 58.000 -0.029 0.000 1.408 67 F CB -1.041 37.938 39.000 -0.036 0.000 1.060 67 F HN 0.556 nan 8.300 nan 0.000 0.534 68 G N 0.020 108.742 108.800 -0.130 0.000 2.297 68 G HA2 0.098 4.004 3.960 -0.090 0.000 0.209 68 G HA3 0.098 4.004 3.960 -0.090 0.000 0.209 68 G C -1.517 173.378 174.900 -0.007 0.000 1.267 68 G CA -0.617 44.478 45.100 -0.008 0.000 1.127 68 G HN 0.254 nan 8.290 nan 0.000 0.498 69 V N 0.373 120.303 119.914 0.028 0.000 2.398 69 V HA 0.663 4.728 4.120 -0.090 0.000 0.286 69 V C 0.311 176.349 176.094 -0.093 0.000 1.026 69 V CA -0.701 61.544 62.300 -0.092 0.000 0.868 69 V CB 1.279 32.956 31.823 -0.244 0.000 0.982 69 V HN 0.878 nan 8.190 nan 0.000 0.443 70 V N 5.159 125.011 119.914 -0.104 0.000 2.459 70 V HA 0.537 4.603 4.120 -0.090 0.000 0.295 70 V C -0.962 175.004 176.094 -0.214 0.000 1.029 70 V CA -0.696 61.559 62.300 -0.076 0.000 0.874 70 V CB 1.575 33.381 31.823 -0.028 0.000 0.985 70 V HN 0.752 nan 8.190 nan 0.000 0.438 71 Y N 1.996 122.327 120.300 0.052 0.000 2.509 71 Y HA 0.536 5.032 4.550 -0.091 0.000 0.341 71 Y C 0.265 176.197 175.900 0.054 0.000 1.038 71 Y CA -0.559 57.570 58.100 0.048 0.000 1.089 71 Y CB 1.633 40.114 38.460 0.034 0.000 1.241 71 Y HN 0.508 nan 8.280 nan 0.000 0.468 72 Q N 1.753 121.680 119.800 0.212 0.000 2.235 72 Q HA 0.846 5.132 4.340 -0.090 0.000 0.256 72 Q C -1.462 174.580 176.000 0.069 0.000 0.951 72 Q CA -0.668 55.197 55.803 0.103 0.000 0.890 72 Q CB 1.832 30.577 28.738 0.012 0.000 1.279 72 Q HN 0.886 nan 8.270 nan 0.000 0.444 73 A N 3.154 125.973 122.820 -0.002 0.000 2.599 73 A HA 0.603 4.869 4.320 -0.090 0.000 0.290 73 A C -1.762 175.815 177.584 -0.012 0.000 1.101 73 A CA -0.721 51.331 52.037 0.026 0.000 0.674 73 A CB 1.910 20.929 19.000 0.032 0.000 1.277 73 A HN 0.596 nan 8.150 nan 0.000 0.419 74 K N 1.264 121.687 120.400 0.037 0.000 2.376 74 K HA 0.565 4.831 4.320 -0.090 0.000 0.257 74 K C -1.297 175.345 176.600 0.069 0.000 0.939 74 K CA -0.499 55.799 56.287 0.019 0.000 0.809 74 K CB 1.113 33.612 32.500 -0.002 0.000 1.121 74 K HN 0.687 nan 8.250 nan 0.000 0.425 75 L N 3.816 125.075 121.223 0.060 0.000 2.410 75 L HA 0.037 4.323 4.340 -0.090 0.000 0.273 75 L C 1.588 178.481 176.870 0.039 0.000 1.152 75 L CA -0.655 54.228 54.840 0.072 0.000 0.855 75 L CB 0.684 42.785 42.059 0.071 0.000 1.129 75 L HN 0.849 nan 8.230 nan 0.000 0.463 76 C N 1.101 120.416 119.300 0.024 0.000 2.432 76 C HA -0.164 4.242 4.460 -0.090 0.000 0.277 76 C C 2.175 177.162 174.990 -0.004 0.000 1.249 76 C CA 1.012 60.027 59.018 -0.005 0.000 1.725 76 C CB -0.908 26.812 27.740 -0.033 0.000 2.028 76 C HN 1.006 nan 8.230 nan 0.000 0.477 77 D N 1.743 122.142 120.400 -0.002 0.000 2.084 77 D HA -0.121 4.465 4.640 -0.090 0.000 0.194 77 D C 2.077 178.382 176.300 0.009 0.000 0.990 77 D CA 2.016 56.017 54.000 0.001 0.000 0.826 77 D CB -0.903 39.900 40.800 0.004 0.000 0.971 77 D HN 0.606 nan 8.370 nan 0.000 0.453 78 S N -1.605 114.107 115.700 0.020 0.000 2.486 78 S HA 0.334 4.750 4.470 -0.090 0.000 0.220 78 S C 1.912 176.522 174.600 0.016 0.000 1.011 78 S CA 0.376 58.590 58.200 0.022 0.000 0.921 78 S CB 0.062 63.282 63.200 0.034 0.000 0.785 78 S HN 0.584 nan 8.310 nan 0.000 0.517 79 G N 1.038 109.847 108.800 0.015 0.000 2.136 79 G HA2 -0.290 3.616 3.960 -0.090 0.000 0.242 79 G HA3 -0.290 3.616 3.960 -0.090 0.000 0.242 79 G C -0.204 174.700 174.900 0.007 0.000 0.989 79 G CA 0.312 45.416 45.100 0.007 0.000 0.682 79 G HN 0.749 nan 8.290 nan 0.000 0.522 80 E N -0.063 120.149 120.200 0.019 0.000 2.283 80 E HA 0.582 4.878 4.350 -0.090 0.000 0.278 80 E C 0.874 177.480 176.600 0.010 0.000 1.027 80 E CA -0.763 55.651 56.400 0.023 0.000 0.843 80 E CB 0.375 30.100 29.700 0.042 0.000 1.062 80 E HN 0.316 nan 8.360 nan 0.000 0.401 81 L N 4.540 125.753 121.223 -0.017 0.000 2.397 81 L HA 0.351 4.637 4.340 -0.090 0.000 0.271 81 L C -0.229 176.655 176.870 0.023 0.000 1.148 81 L CA -0.559 54.227 54.840 -0.088 0.000 0.825 81 L CB 0.901 42.774 42.059 -0.310 0.000 1.117 81 L HN 0.450 nan 8.230 nan 0.000 0.456 82 V N -0.027 119.900 119.914 0.022 0.000 3.078 82 V HA 0.915 4.981 4.120 -0.090 0.000 0.311 82 V C -0.393 175.785 176.094 0.140 0.000 1.138 82 V CA -0.863 61.502 62.300 0.108 0.000 1.007 82 V CB 1.719 33.581 31.823 0.064 0.000 1.045 82 V HN 0.798 nan 8.190 nan 0.000 0.432 83 A N 3.192 126.124 122.820 0.186 0.000 2.312 83 A HA 0.927 5.193 4.320 -0.090 0.000 0.328 83 A C -0.529 177.113 177.584 0.098 0.000 1.158 83 A CA -0.731 51.409 52.037 0.172 0.000 0.821 83 A CB 0.693 19.784 19.000 0.152 0.000 1.170 83 A HN 0.967 nan 8.150 nan 0.000 0.490 84 I N 1.676 122.320 120.570 0.123 0.000 2.439 84 I HA 0.295 4.411 4.170 -0.090 0.000 0.283 84 I C -0.046 176.175 176.117 0.174 0.000 1.023 84 I CA -0.352 61.010 61.300 0.104 0.000 1.100 84 I CB 1.818 39.832 38.000 0.023 0.000 1.238 84 I HN 0.701 nan 8.210 nan 0.000 0.445 85 K N 7.077 127.529 120.400 0.087 0.000 2.211 85 K HA 0.391 4.657 4.320 -0.090 0.000 0.275 85 K C -0.686 175.953 176.600 0.066 0.000 1.024 85 K CA -0.594 55.744 56.287 0.085 0.000 0.887 85 K CB 1.096 33.628 32.500 0.053 0.000 1.084 85 K HN 0.488 nan 8.250 nan 0.000 0.463 86 K N 4.475 124.944 120.400 0.116 0.000 2.358 86 K HA 0.293 4.559 4.320 -0.090 0.000 0.260 86 K C -1.191 175.489 176.600 0.133 0.000 0.956 86 K CA -0.829 55.519 56.287 0.102 0.000 0.834 86 K CB 1.410 34.008 32.500 0.162 0.000 1.102 86 K HN 0.466 nan 8.250 nan 0.000 0.431 87 V N 2.118 122.123 119.914 0.152 0.000 2.823 87 V HA 0.537 4.603 4.120 -0.090 0.000 0.312 87 V C -0.778 175.458 176.094 0.236 0.000 1.072 87 V CA -1.294 61.106 62.300 0.167 0.000 0.937 87 V CB 1.533 33.410 31.823 0.089 0.000 1.013 87 V HN 0.748 nan 8.190 nan 0.000 0.430 88 L N 3.199 124.535 121.223 0.188 0.000 2.416 88 L HA 0.467 4.753 4.340 -0.090 0.000 0.272 88 L C 0.119 176.977 176.870 -0.021 0.000 1.161 88 L CA 0.970 55.803 54.840 -0.013 0.000 0.845 88 L CB 0.646 42.663 42.059 -0.070 0.000 1.119 88 L HN 0.881 nan 8.230 nan 0.000 0.464 89 Q N 2.558 122.329 119.800 -0.048 0.000 2.342 89 Q HA 0.306 4.592 4.340 -0.090 0.000 0.267 89 Q C 0.196 176.192 176.000 -0.006 0.000 1.038 89 Q CA 0.525 56.341 55.803 0.021 0.000 0.832 89 Q CB 1.916 30.730 28.738 0.127 0.000 1.323 89 Q HN 0.810 nan 8.270 nan 0.000 0.448 90 D N 1.580 121.995 120.400 0.025 0.000 2.355 90 D HA -0.042 4.544 4.640 -0.090 0.000 0.218 90 D C 1.166 177.521 176.300 0.091 0.000 1.004 90 D CA 0.932 54.956 54.000 0.040 0.000 0.880 90 D CB 0.030 nan 40.800 nan 0.000 0.911 90 D HN 0.629 nan 8.370 nan 0.000 0.528 91 K N -2.014 118.436 120.400 0.083 0.000 3.686 91 K HA -0.340 3.926 4.320 -0.090 0.000 0.314 91 K C 1.737 178.371 176.600 0.056 0.000 0.792 91 K CA 2.708 59.021 56.287 0.043 0.000 1.352 91 K CB -1.728 30.765 32.500 -0.011 0.000 1.444 91 K HN 0.592 nan 8.250 nan 0.000 0.456 92 R N -0.279 120.295 120.500 0.124 0.000 2.323 92 R HA 0.292 4.578 4.340 -0.090 0.000 0.198 92 R C 0.354 176.618 176.300 -0.061 0.000 0.988 92 R CA 1.607 57.744 56.100 0.062 0.000 1.041 92 R CB -0.632 29.747 30.300 0.132 0.000 0.926 92 R HN 0.173 nan 8.270 nan 0.000 0.476 93 F N -0.468 119.476 119.950 -0.011 0.000 2.588 93 F HA 0.423 4.895 4.527 -0.090 0.000 0.310 93 F C -0.029 175.772 175.800 0.001 0.000 1.082 93 F CA -1.361 56.636 58.000 -0.005 0.000 0.929 93 F CB 2.439 41.436 39.000 -0.005 0.000 1.254 93 F HN -0.128 nan 8.300 nan 0.000 0.455 94 K N 1.357 121.850 120.400 0.156 0.000 2.237 94 K HA 0.140 4.406 4.320 -0.090 0.000 0.270 94 K C -0.172 176.493 176.600 0.109 0.000 1.015 94 K CA -0.636 55.710 56.287 0.098 0.000 0.949 94 K CB 0.506 33.035 32.500 0.048 0.000 0.976 94 K HN 0.457 nan 8.250 nan 0.000 0.472 95 N N 2.737 121.477 118.700 0.067 0.000 2.411 95 N HA -0.006 4.680 4.740 -0.090 0.000 0.259 95 N C 0.679 176.188 175.510 -0.001 0.000 1.103 95 N CA 0.169 53.239 53.050 0.033 0.000 0.954 95 N CB 0.807 39.301 38.487 0.012 0.000 1.085 95 N HN 0.542 nan 8.380 nan 0.000 0.485 96 R N 3.251 123.759 120.500 0.013 0.000 2.073 96 R HA -0.162 4.124 4.340 -0.090 0.000 0.234 96 R C 1.657 177.947 176.300 -0.016 0.000 1.134 96 R CA 1.571 57.673 56.100 0.004 0.000 0.952 96 R CB -0.073 30.239 30.300 0.020 0.000 0.850 96 R HN 0.739 nan 8.270 nan 0.000 0.433 97 E N 0.268 120.462 120.200 -0.009 0.000 2.097 97 E HA -0.247 4.049 4.350 -0.090 0.000 0.196 97 E C 1.980 178.535 176.600 -0.076 0.000 1.000 97 E CA 1.479 57.874 56.400 -0.008 0.000 0.804 97 E CB -0.129 29.579 29.700 0.013 0.000 0.740 97 E HN 0.309 nan 8.360 nan 0.000 0.454 98 L N 1.254 122.405 121.223 -0.119 0.000 2.093 98 L HA -0.197 4.089 4.340 -0.090 0.000 0.208 98 L C 2.538 179.279 176.870 -0.216 0.000 1.085 98 L CA 1.980 56.685 54.840 -0.225 0.000 0.755 98 L CB -0.623 41.237 42.059 -0.332 0.000 0.904 98 L HN 0.244 nan 8.230 nan 0.000 0.435 99 Q N -0.132 119.581 119.800 -0.145 0.000 2.030 99 Q HA -0.258 4.027 4.340 -0.090 0.000 0.204 99 Q C 2.285 178.205 176.000 -0.135 0.000 0.986 99 Q CA 2.717 58.449 55.803 -0.117 0.000 0.843 99 Q CB -0.340 28.359 28.738 -0.065 0.000 0.904 99 Q HN 0.658 nan 8.270 nan 0.000 0.420 100 I N 0.589 121.086 120.570 -0.122 0.000 2.163 100 I HA -0.327 3.789 4.170 -0.090 0.000 0.243 100 I C 2.583 178.544 176.117 -0.261 0.000 1.085 100 I CA 1.153 62.357 61.300 -0.159 0.000 1.347 100 I CB -0.242 37.724 38.000 -0.058 0.000 1.044 100 I HN 0.322 nan 8.210 nan 0.000 0.408 101 M N -0.196 119.246 119.600 -0.264 0.000 2.159 101 M HA -0.169 4.257 4.480 -0.090 0.000 0.263 101 M C 2.307 178.476 176.300 -0.219 0.000 1.063 101 M CA 1.606 56.725 55.300 -0.301 0.000 1.110 101 M CB -1.120 31.330 32.600 -0.251 0.000 1.374 101 M HN 0.224 nan 8.290 nan 0.000 0.411 102 R N 0.235 120.625 120.500 -0.184 0.000 2.241 102 R HA -0.118 4.168 4.340 -0.090 0.000 0.224 102 R C 1.792 178.019 176.300 -0.121 0.000 1.101 102 R CA 0.943 56.971 56.100 -0.120 0.000 0.995 102 R CB -0.103 30.133 30.300 -0.107 0.000 0.870 102 R HN 0.394 nan 8.270 nan 0.000 0.463 103 K N -0.112 120.167 120.400 -0.201 0.000 2.356 103 K HA 0.139 4.405 4.320 -0.090 0.000 0.195 103 K C 0.241 176.681 176.600 -0.267 0.000 1.037 103 K CA 0.303 56.425 56.287 -0.274 0.000 1.014 103 K CB 0.403 32.615 32.500 -0.480 0.000 0.815 103 K HN 0.020 nan 8.250 nan 0.000 0.507 104 L N 1.078 122.183 121.223 -0.197 0.000 2.307 104 L HA 0.324 4.610 4.340 -0.090 0.000 0.282 104 L C -0.726 176.172 176.870 0.047 0.000 1.051 104 L CA -0.707 54.126 54.840 -0.011 0.000 0.804 104 L CB 1.107 43.120 42.059 -0.077 0.000 1.197 104 L HN -0.070 nan 8.230 nan 0.000 0.431 105 D N 1.974 122.471 120.400 0.161 0.000 2.328 105 D HA 0.251 4.837 4.640 -0.090 0.000 0.243 105 D C -1.292 174.918 176.300 -0.150 0.000 1.324 105 D CA -0.156 53.851 54.000 0.011 0.000 0.966 105 D CB 0.618 41.445 40.800 0.044 0.000 1.324 105 D HN 0.478 nan 8.370 nan 0.000 0.549 106 H N 1.884 120.737 119.070 -0.362 0.000 2.996 106 H HA 0.194 4.695 4.556 -0.092 0.000 0.368 106 H C 1.203 176.361 175.328 -0.283 0.000 1.185 106 H CA -0.522 55.220 56.048 -0.510 0.000 1.160 106 H CB 1.865 31.070 29.762 -0.928 0.000 1.820 106 H HN 0.461 nan 8.280 nan 0.000 0.547 107 C N 1.839 120.764 119.300 -0.624 0.000 2.437 107 C HA 0.106 4.512 4.460 -0.090 0.000 0.283 107 C C 0.978 175.881 174.990 -0.145 0.000 1.424 107 C CA 0.425 59.241 59.018 -0.336 0.000 1.782 107 C CB -1.462 26.061 27.740 -0.362 0.000 1.833 107 C HN 0.630 nan 8.230 nan 0.000 0.532 108 N N 0.316 119.058 118.700 0.069 0.000 2.238 108 N HA 0.455 5.141 4.740 -0.090 0.000 0.222 108 N C -0.640 174.936 175.510 0.110 0.000 1.133 108 N CA -0.072 53.047 53.050 0.115 0.000 0.854 108 N CB 0.341 38.906 38.487 0.130 0.000 1.041 108 N HN 0.540 nan 8.380 nan 0.000 0.510 109 I N 0.689 121.320 120.570 0.102 0.000 2.533 109 I HA 0.223 4.339 4.170 -0.090 0.000 0.290 109 I C -0.151 175.979 176.117 0.023 0.000 1.056 109 I CA -1.130 60.224 61.300 0.089 0.000 1.057 109 I CB 2.464 40.522 38.000 0.097 0.000 1.240 109 I HN -0.244 nan 8.210 nan 0.000 0.423 110 V N 6.261 126.197 119.914 0.036 0.000 2.539 110 V HA -0.067 3.999 4.120 -0.090 0.000 0.300 110 V C 0.800 176.870 176.094 -0.040 0.000 1.019 110 V CA 0.569 62.867 62.300 -0.003 0.000 1.160 110 V CB 0.131 31.962 31.823 0.014 0.000 0.901 110 V HN 0.670 nan 8.190 nan 0.000 0.481 111 R N 4.124 124.595 120.500 -0.047 0.000 2.441 111 R HA 0.374 4.660 4.340 -0.090 0.000 0.284 111 R C -0.432 175.832 176.300 -0.061 0.000 1.070 111 R CA -0.847 55.213 56.100 -0.067 0.000 1.047 111 R CB 0.748 31.008 30.300 -0.066 0.000 1.016 111 R HN 0.596 nan 8.270 nan 0.000 0.477 112 L N 5.119 126.295 121.223 -0.077 0.000 2.295 112 L HA 0.225 4.511 4.340 -0.090 0.000 0.288 112 L C 0.643 177.471 176.870 -0.069 0.000 1.079 112 L CA 0.429 55.240 54.840 -0.048 0.000 0.830 112 L CB 0.644 42.673 42.059 -0.051 0.000 1.200 112 L HN 0.716 nan 8.230 nan 0.000 0.438 113 R N 3.644 124.097 120.500 -0.079 0.000 2.062 113 R HA 0.144 4.430 4.340 -0.090 0.000 0.226 113 R C -0.469 175.535 176.300 -0.494 0.000 1.125 113 R CA 1.206 57.135 56.100 -0.285 0.000 0.966 113 R CB 0.043 30.224 30.300 -0.198 0.000 0.861 113 R HN 0.546 nan 8.270 nan 0.000 0.433 114 Y N -1.388 118.967 120.300 0.091 0.000 2.625 114 Y HA 0.368 4.864 4.550 -0.090 0.000 0.338 114 Y C -0.809 175.214 175.900 0.206 0.000 1.123 114 Y CA -1.739 56.425 58.100 0.107 0.000 1.046 114 Y CB 1.560 40.062 38.460 0.072 0.000 1.299 114 Y HN -0.107 nan 8.280 nan 0.000 0.464 115 F N 0.852 120.936 119.950 0.224 0.000 2.603 115 F HA 0.946 5.419 4.527 -0.091 0.000 0.317 115 F C -1.486 174.404 175.800 0.152 0.000 1.066 115 F CA -1.708 56.330 58.000 0.064 0.000 0.941 115 F CB 1.924 40.867 39.000 -0.094 0.000 1.291 115 F HN 0.358 nan 8.300 nan 0.000 0.472 116 F N -0.425 119.494 119.950 -0.051 0.000 2.741 116 F HA 0.745 5.218 4.527 -0.091 0.000 0.313 116 F C -2.380 173.287 175.800 -0.222 0.000 1.153 116 F CA -1.948 55.972 58.000 -0.132 0.000 0.931 116 F CB 1.082 40.059 39.000 -0.038 0.000 1.335 116 F HN 0.539 nan 8.300 nan 0.000 0.460 117 Y N 0.963 121.450 120.300 0.313 0.000 2.487 117 Y HA 0.723 5.220 4.550 -0.089 0.000 0.337 117 Y C 0.121 176.214 175.900 0.320 0.000 1.076 117 Y CA -0.518 57.709 58.100 0.212 0.000 1.115 117 Y CB 2.241 40.812 38.460 0.186 0.000 1.235 117 Y HN 0.839 nan 8.280 nan 0.000 0.468 118 S N -0.083 115.864 115.700 0.411 0.000 2.579 118 S HA 0.763 5.179 4.470 -0.090 0.000 0.272 118 S C -1.128 173.691 174.600 0.366 0.000 1.141 118 S CA -0.940 57.483 58.200 0.371 0.000 0.843 118 S CB 1.897 65.310 63.200 0.355 0.000 1.122 118 S HN 0.438 nan 8.310 nan 0.000 0.468 119 S N -0.158 115.714 115.700 0.287 0.000 2.568 119 S HA 0.849 5.265 4.470 -0.090 0.000 0.302 119 S C 0.677 175.442 174.600 0.274 0.000 1.082 119 S CA -0.200 58.155 58.200 0.258 0.000 1.009 119 S CB 1.466 64.761 63.200 0.157 0.000 1.069 119 S HN 1.052 nan 8.310 nan 0.000 0.500 120 G N 0.529 109.507 108.800 0.297 0.000 2.930 120 G HA2 0.568 4.474 3.960 -0.090 0.000 0.209 120 G HA3 0.568 4.474 3.960 -0.090 0.000 0.209 120 G C -0.675 174.314 174.900 0.148 0.000 2.018 120 G CA -0.217 45.041 45.100 0.263 0.000 0.751 120 G HN 0.643 nan 8.290 nan 0.000 0.770 126 V N 2.663 122.397 119.914 -0.300 0.000 2.427 126 V HA 0.508 4.574 4.120 -0.090 0.000 0.286 126 V C -0.950 174.923 176.094 -0.367 0.000 1.034 126 V CA -0.316 61.878 62.300 -0.177 0.000 0.893 126 V CB 0.536 32.333 31.823 -0.043 0.000 0.982 126 V HN 0.285 nan 8.190 nan 0.000 0.452 127 Y N 3.882 124.270 120.300 0.148 0.000 2.485 127 Y HA 0.711 5.207 4.550 -0.090 0.000 0.345 127 Y C -0.264 175.701 175.900 0.108 0.000 0.998 127 Y CA -1.016 57.149 58.100 0.109 0.000 1.059 127 Y CB 2.022 40.524 38.460 0.069 0.000 1.234 127 Y HN 0.592 nan 8.280 nan 0.000 0.461 128 L N 3.561 124.880 121.223 0.160 0.000 2.317 128 L HA 0.577 4.863 4.340 -0.090 0.000 0.281 128 L C -1.166 175.581 176.870 -0.206 0.000 1.024 128 L CA -0.470 54.298 54.840 -0.119 0.000 0.810 128 L CB 1.049 43.055 42.059 -0.088 0.000 1.240 128 L HN 0.615 nan 8.230 nan 0.000 0.427 129 N N 6.115 124.527 118.700 -0.479 0.000 2.399 129 N HA 0.412 5.098 4.740 -0.090 0.000 0.280 129 N C -1.485 173.804 175.510 -0.369 0.000 1.008 129 N CA -0.413 52.295 53.050 -0.571 0.000 0.894 129 N CB 2.138 39.788 38.487 -1.394 0.000 1.273 129 N HN 0.562 nan 8.380 nan 0.000 0.486 130 L N 2.247 123.382 121.223 -0.147 0.000 2.265 130 L HA 0.432 4.718 4.340 -0.090 0.000 0.289 130 L C -0.021 176.865 176.870 0.026 0.000 1.033 130 L CA -0.955 53.873 54.840 -0.022 0.000 0.814 130 L CB 1.412 43.461 42.059 -0.017 0.000 1.203 130 L HN 0.097 nan 8.230 nan 0.000 0.423 131 V N 5.729 125.710 119.914 0.111 0.000 2.385 131 V HA 0.358 4.424 4.120 -0.090 0.000 0.269 131 V C 0.273 176.430 176.094 0.104 0.000 1.043 131 V CA -0.124 62.255 62.300 0.132 0.000 0.906 131 V CB 1.116 33.089 31.823 0.249 0.000 0.995 131 V HN 0.530 nan 8.190 nan 0.000 0.467 132 L N 2.991 124.258 121.223 0.073 0.000 2.323 132 L HA 0.596 4.882 4.340 -0.090 0.000 0.265 132 L C -0.146 176.761 176.870 0.061 0.000 1.012 132 L CA -1.142 53.727 54.840 0.048 0.000 0.820 132 L CB 1.699 43.777 42.059 0.031 0.000 1.334 132 L HN 0.395 nan 8.230 nan 0.000 0.427 133 D N 0.888 121.309 120.400 0.034 0.000 2.583 133 D HA -0.081 4.505 4.640 -0.090 0.000 0.232 133 D C -0.720 175.621 176.300 0.069 0.000 1.128 133 D CA 0.679 54.705 54.000 0.043 0.000 0.859 133 D CB 0.280 41.080 40.800 -0.001 0.000 1.169 133 D HN 0.229 nan 8.370 nan 0.000 0.481 134 Y N 2.383 122.680 120.300 -0.005 0.000 2.304 134 Y HA 0.382 4.879 4.550 -0.088 0.000 0.328 134 Y C -0.667 175.223 175.900 -0.016 0.000 1.123 134 Y CA -0.433 57.662 58.100 -0.008 0.000 1.218 134 Y CB 0.766 39.227 38.460 0.001 0.000 1.207 134 Y HN 0.088 nan 8.280 nan 0.000 0.495 135 V N 8.601 128.047 119.914 -0.779 0.000 2.577 135 V HA 0.283 4.349 4.120 -0.090 0.000 0.303 135 V C -1.903 173.720 176.094 -0.786 0.000 1.042 135 V CA -1.435 60.538 62.300 -0.545 0.000 0.872 135 V CB 1.711 33.359 31.823 -0.292 0.000 0.998 135 V HN 0.756 nan 8.190 nan 0.000 0.423 136 P HA 0.060 nan 4.420 nan 0.000 0.222 136 P C 0.279 177.486 177.300 -0.154 0.000 1.153 136 P CA 1.050 64.017 63.100 -0.221 0.000 0.798 136 P CB 0.933 32.662 31.700 0.048 0.000 0.796 137 E N -0.478 119.625 120.200 -0.162 0.000 2.355 137 E HA 0.444 4.740 4.350 -0.090 0.000 0.261 137 E C -0.195 176.318 176.600 -0.144 0.000 0.943 137 E CA -0.299 56.029 56.400 -0.121 0.000 0.806 137 E CB 2.245 31.881 29.700 -0.107 0.000 1.286 137 E HN -0.006 nan 8.360 nan 0.000 0.424 138 T N -3.257 111.236 114.554 -0.103 0.000 2.906 138 T HA 0.350 4.646 4.350 -0.090 0.000 0.295 138 T C 1.036 175.678 174.700 -0.096 0.000 1.075 138 T CA -0.694 61.345 62.100 -0.102 0.000 1.005 138 T CB 1.095 69.940 68.868 -0.039 0.000 1.136 138 T HN 0.042 nan 8.240 nan 0.000 0.498 139 V N 1.085 120.919 119.914 -0.132 0.000 2.343 139 V HA -0.106 3.960 4.120 -0.090 0.000 0.247 139 V C 2.082 178.177 176.094 0.002 0.000 1.051 139 V CA 1.982 64.209 62.300 -0.121 0.000 1.036 139 V CB -1.278 30.456 31.823 -0.149 0.000 0.654 139 V HN 0.914 nan 8.190 nan 0.000 0.451 140 Y N 1.310 121.569 120.300 -0.067 0.000 2.081 140 Y HA -0.334 4.161 4.550 -0.091 0.000 0.280 140 Y C 2.751 178.666 175.900 0.024 0.000 1.163 140 Y CA 2.270 60.364 58.100 -0.010 0.000 1.135 140 Y CB -0.280 38.168 38.460 -0.020 0.000 0.970 140 Y HN 0.067 nan 8.280 nan 0.000 0.498 141 R N -0.708 119.840 120.500 0.081 0.000 2.073 141 R HA -0.156 4.130 4.340 -0.090 0.000 0.234 141 R C 2.228 178.528 176.300 0.000 0.000 1.134 141 R CA 1.790 57.901 56.100 0.018 0.000 0.952 141 R CB -0.617 29.727 30.300 0.073 0.000 0.850 141 R HN 0.303 nan 8.270 nan 0.000 0.433 142 V N 0.566 120.493 119.914 0.023 0.000 2.307 142 V HA -0.230 3.836 4.120 -0.090 0.000 0.245 142 V C 2.345 178.569 176.094 0.215 0.000 1.045 142 V CA 1.957 64.326 62.300 0.115 0.000 1.024 142 V CB -0.656 31.201 31.823 0.058 0.000 0.651 142 V HN 0.452 nan 8.190 nan 0.000 0.449 143 A N -0.523 122.340 122.820 0.072 0.000 1.940 143 A HA -0.248 4.018 4.320 -0.090 0.000 0.219 143 A C 2.425 180.041 177.584 0.054 0.000 1.176 143 A CA 1.886 53.959 52.037 0.061 0.000 0.631 143 A CB -0.546 18.454 19.000 -0.001 0.000 0.814 143 A HN 0.427 nan 8.150 nan 0.000 0.446 144 R N -1.543 118.913 120.500 -0.074 0.000 2.090 144 R HA -0.122 4.164 4.340 -0.090 0.000 0.228 144 R C 2.206 178.501 176.300 -0.008 0.000 1.110 144 R CA 1.268 57.293 56.100 -0.125 0.000 0.973 144 R CB -0.494 29.610 30.300 -0.328 0.000 0.869 144 R HN 0.816 nan 8.270 nan 0.000 0.440 145 H N -0.391 118.664 119.070 -0.024 0.000 2.319 145 H HA -0.189 4.314 4.556 -0.089 0.000 0.299 145 H C 1.548 176.832 175.328 -0.073 0.000 1.092 145 H CA 2.097 58.110 56.048 -0.058 0.000 1.302 145 H CB -0.146 29.557 29.762 -0.098 0.000 1.373 145 H HN 0.186 nan 8.280 nan 0.000 0.497 146 Y N 0.539 120.856 120.300 0.028 0.000 2.145 146 Y HA -0.224 4.272 4.550 -0.090 0.000 0.286 146 Y C 3.415 179.279 175.900 -0.060 0.000 1.145 146 Y CA 1.615 59.713 58.100 -0.004 0.000 1.148 146 Y CB -0.656 37.832 38.460 0.047 0.000 0.981 146 Y HN 0.163 nan 8.280 nan 0.000 0.507 147 S N -0.086 115.676 115.700 0.103 0.000 2.353 147 S HA -0.234 4.182 4.470 -0.090 0.000 0.222 147 S C 2.190 176.771 174.600 -0.032 0.000 1.035 147 S CA 1.516 59.733 58.200 0.029 0.000 1.025 147 S CB -0.224 62.982 63.200 0.010 0.000 0.902 147 S HN 0.376 nan 8.310 nan 0.000 0.440 148 R N 0.418 120.870 120.500 -0.079 0.000 2.105 148 R HA -0.056 4.230 4.340 -0.090 0.000 0.239 148 R C 2.251 178.466 176.300 -0.142 0.000 1.135 148 R CA 1.375 57.410 56.100 -0.109 0.000 0.967 148 R CB -0.435 29.785 30.300 -0.134 0.000 0.861 148 R HN 0.469 nan 8.270 nan 0.000 0.442 149 A N 0.544 123.234 122.820 -0.216 0.000 2.238 149 A HA 0.017 4.283 4.320 -0.090 0.000 0.208 149 A C 0.087 177.615 177.584 -0.093 0.000 1.177 149 A CA 0.115 52.030 52.037 -0.204 0.000 0.804 149 A CB 0.113 18.906 19.000 -0.345 0.000 0.823 149 A HN 0.202 nan 8.150 nan 0.000 0.482 150 K N -0.454 119.916 120.400 -0.049 0.000 3.125 150 K HA -0.137 4.129 4.320 -0.090 0.000 0.268 150 K C -0.690 175.926 176.600 0.027 0.000 1.078 150 K CA 0.855 57.138 56.287 -0.006 0.000 0.775 150 K CB -1.452 31.041 32.500 -0.011 0.000 1.253 150 K HN 0.684 nan 8.250 nan 0.000 0.486 151 Q N -0.356 119.486 119.800 0.069 0.000 2.496 151 Q HA 0.452 4.738 4.340 -0.090 0.000 0.286 151 Q C 0.051 176.185 176.000 0.225 0.000 1.103 151 Q CA -0.523 55.371 55.803 0.151 0.000 0.813 151 Q CB 2.205 31.054 28.738 0.186 0.000 1.444 151 Q HN 0.241 nan 8.270 nan 0.000 0.443 152 T N -0.521 114.158 114.554 0.209 0.000 2.888 152 T HA 0.431 4.726 4.350 -0.090 0.000 0.284 152 T C -0.034 174.661 174.700 -0.010 0.000 1.017 152 T CA -0.826 61.341 62.100 0.111 0.000 1.022 152 T CB 1.121 70.024 68.868 0.059 0.000 1.013 152 T HN 0.366 nan 8.240 nan 0.000 0.465 153 L N 3.666 124.698 121.223 -0.319 0.000 2.534 153 L HA 0.271 4.557 4.340 -0.090 0.000 0.271 153 L C -2.276 174.503 176.870 -0.151 0.000 1.178 153 L CA -1.449 53.034 54.840 -0.594 0.000 0.907 153 L CB -0.475 41.314 42.059 -0.450 0.000 1.164 153 L HN 0.427 nan 8.230 nan 0.000 0.482 154 P HA -0.063 nan 4.420 nan 0.000 0.265 154 P C 0.945 178.252 177.300 0.012 0.000 1.187 154 P CA -0.056 63.082 63.100 0.063 0.000 0.766 154 P CB 0.563 32.354 31.700 0.152 0.000 0.820 155 V N 3.394 123.299 119.914 -0.014 0.000 2.568 155 V HA -0.223 3.843 4.120 -0.090 0.000 0.253 155 V C 2.033 178.071 176.094 -0.093 0.000 1.072 155 V CA 1.525 63.824 62.300 -0.002 0.000 1.084 155 V CB -0.854 30.982 31.823 0.022 0.000 0.676 155 V HN 0.575 nan 8.190 nan 0.000 0.469 156 I N -0.705 119.742 120.570 -0.205 0.000 2.286 156 I HA -0.212 3.904 4.170 -0.090 0.000 0.248 156 I C 2.081 177.949 176.117 -0.415 0.000 1.115 156 I CA 1.783 62.879 61.300 -0.340 0.000 1.392 156 I CB -0.489 37.254 38.000 -0.428 0.000 1.065 156 I HN 0.350 nan 8.210 nan 0.000 0.418 157 Y N -0.541 119.580 120.300 -0.299 0.000 2.263 157 Y HA -0.091 4.408 4.550 -0.084 0.000 0.292 157 Y C 2.578 178.139 175.900 -0.565 0.000 1.130 157 Y CA 1.324 59.050 58.100 -0.623 0.000 1.179 157 Y CB -1.093 37.011 38.460 -0.592 0.000 0.998 157 Y HN -0.038 nan 8.280 nan 0.000 0.532 158 V N 0.185 120.072 119.914 -0.045 0.000 2.343 158 V HA -0.313 3.753 4.120 -0.090 0.000 0.247 158 V C 2.162 178.403 176.094 0.245 0.000 1.051 158 V CA 1.920 64.300 62.300 0.133 0.000 1.036 158 V CB -0.532 31.406 31.823 0.192 0.000 0.654 158 V HN 0.344 nan 8.190 nan 0.000 0.451 159 K N -0.287 120.160 120.400 0.079 0.000 2.002 159 K HA -0.112 4.154 4.320 -0.090 0.000 0.209 159 K C 2.152 178.897 176.600 0.242 0.000 1.048 159 K CA 1.401 57.741 56.287 0.088 0.000 0.930 159 K CB -0.342 31.971 32.500 -0.312 0.000 0.714 159 K HN 0.311 nan 8.250 nan 0.000 0.438 160 L N -0.062 121.148 121.223 -0.021 0.000 2.012 160 L HA -0.237 4.048 4.340 -0.090 0.000 0.210 160 L C 2.444 179.412 176.870 0.163 0.000 1.073 160 L CA 1.325 56.149 54.840 -0.027 0.000 0.748 160 L CB -0.452 41.504 42.059 -0.173 0.000 0.891 160 L HN 0.206 nan 8.230 nan 0.000 0.431 161 Y N -1.569 118.813 120.300 0.137 0.000 2.220 161 Y HA -0.169 4.350 4.550 -0.051 0.000 0.291 161 Y C 2.556 178.488 175.900 0.053 0.000 1.129 161 Y CA 0.589 58.735 58.100 0.077 0.000 1.161 161 Y CB -0.637 37.860 38.460 0.062 0.000 0.997 161 Y HN 0.116 nan 8.280 nan 0.000 0.522 162 M N -1.376 118.418 119.600 0.324 0.000 2.132 162 M HA -0.222 4.204 4.480 -0.090 0.000 0.263 162 M C 2.172 178.538 176.300 0.110 0.000 1.065 162 M CA 1.313 56.761 55.300 0.247 0.000 1.122 162 M CB -1.630 31.329 32.600 0.597 0.000 1.365 162 M HN 0.371 nan 8.290 nan 0.000 0.411 163 Y N 1.510 121.721 120.300 -0.149 0.000 2.097 163 Y HA -0.290 4.213 4.550 -0.078 0.000 0.282 163 Y C 2.399 178.184 175.900 -0.192 0.000 1.152 163 Y CA 2.107 59.862 58.100 -0.574 0.000 1.136 163 Y CB -0.348 37.653 38.460 -0.766 0.000 0.975 163 Y HN 0.328 nan 8.280 nan 0.000 0.498 164 Q N -0.599 119.202 119.800 0.002 0.000 2.170 164 Q HA -0.174 4.112 4.340 -0.090 0.000 0.203 164 Q C 2.153 178.085 176.000 -0.114 0.000 0.976 164 Q CA 1.426 57.203 55.803 -0.043 0.000 0.858 164 Q CB -0.281 28.490 28.738 0.056 0.000 0.907 164 Q HN 0.510 nan 8.270 nan 0.000 0.433 165 L N -0.309 120.813 121.223 -0.168 0.000 2.056 165 L HA -0.127 4.159 4.340 -0.090 0.000 0.207 165 L C 1.698 178.381 176.870 -0.312 0.000 1.078 165 L CA 1.723 56.394 54.840 -0.282 0.000 0.749 165 L CB -0.450 41.369 42.059 -0.400 0.000 0.901 165 L HN 0.064 nan 8.230 nan 0.000 0.433 166 F N 0.035 119.897 119.950 -0.147 0.000 2.186 166 F HA -0.091 4.380 4.527 -0.095 0.000 0.299 166 F C 2.650 178.337 175.800 -0.188 0.000 1.090 166 F CA 1.216 59.123 58.000 -0.155 0.000 1.307 166 F CB -0.691 38.226 39.000 -0.137 0.000 1.019 166 F HN 0.034 nan 8.300 nan 0.000 0.489 167 R N 0.008 120.443 120.500 -0.108 0.000 2.081 167 R HA -0.163 4.123 4.340 -0.090 0.000 0.235 167 R C 2.546 178.752 176.300 -0.157 0.000 1.131 167 R CA 1.710 57.752 56.100 -0.097 0.000 0.960 167 R CB -0.793 29.407 30.300 -0.166 0.000 0.856 167 R HN 0.386 nan 8.270 nan 0.000 0.436 168 S N 0.827 116.414 115.700 -0.189 0.000 2.382 168 S HA -0.097 4.319 4.470 -0.090 0.000 0.228 168 S C 2.058 176.577 174.600 -0.135 0.000 1.027 168 S CA 0.910 58.958 58.200 -0.254 0.000 0.991 168 S CB -0.306 62.826 63.200 -0.113 0.000 0.823 168 S HN 0.242 nan 8.310 nan 0.000 0.469 169 L N 1.085 122.214 121.223 -0.158 0.000 2.072 169 L HA 0.068 4.354 4.340 -0.090 0.000 0.205 169 L C 3.281 179.961 176.870 -0.317 0.000 1.079 169 L CA 1.019 55.660 54.840 -0.332 0.000 0.752 169 L CB -0.996 40.877 42.059 -0.310 0.000 0.906 169 L HN 0.481 nan 8.230 nan 0.000 0.436 170 A N -0.309 122.470 122.820 -0.068 0.000 1.883 170 A HA -0.314 3.952 4.320 -0.090 0.000 0.217 170 A C 2.196 179.829 177.584 0.082 0.000 1.186 170 A CA 1.840 53.908 52.037 0.052 0.000 0.624 170 A CB -1.005 18.070 19.000 0.126 0.000 0.822 170 A HN 0.470 nan 8.150 nan 0.000 0.444 171 Y N 1.130 121.382 120.300 -0.080 0.000 2.089 171 Y HA -0.240 4.258 4.550 -0.086 0.000 0.282 171 Y C 2.216 178.206 175.900 0.149 0.000 1.139 171 Y CA 2.332 60.414 58.100 -0.030 0.000 1.123 171 Y CB -0.292 37.991 38.460 -0.295 0.000 0.980 171 Y HN 0.427 nan 8.280 nan 0.000 0.493 172 I N -2.401 118.270 120.570 0.168 0.000 2.315 172 I HA -0.243 3.873 4.170 -0.090 0.000 0.248 172 I C 1.979 178.289 176.117 0.322 0.000 1.117 172 I CA 1.878 63.337 61.300 0.265 0.000 1.404 172 I CB -1.019 37.193 38.000 0.354 0.000 1.071 172 I HN 0.226 nan 8.210 nan 0.000 0.419 173 H N 1.424 120.579 119.070 0.141 0.000 2.456 173 H HA -0.116 4.388 4.556 -0.087 0.000 0.296 173 H C 2.557 177.903 175.328 0.030 0.000 1.079 173 H CA 1.114 57.224 56.048 0.102 0.000 1.322 173 H CB -0.002 29.821 29.762 0.102 0.000 1.388 173 H HN 0.591 nan 8.280 nan 0.000 0.538 174 S N 0.463 116.193 115.700 0.051 0.000 2.474 174 S HA -0.127 4.289 4.470 -0.090 0.000 0.235 174 S C 1.356 175.752 174.600 -0.340 0.000 0.997 174 S CA 0.814 58.906 58.200 -0.180 0.000 0.949 174 S CB -0.419 62.593 63.200 -0.313 0.000 0.766 174 S HN 0.295 nan 8.310 nan 0.000 0.517 175 F N 1.449 121.363 119.950 -0.061 0.000 2.727 175 F HA 0.433 4.904 4.527 -0.092 0.000 0.302 175 F C 1.921 177.719 175.800 -0.003 0.000 1.097 175 F CA 0.073 58.042 58.000 -0.052 0.000 1.330 175 F CB 0.116 39.066 39.000 -0.084 0.000 1.084 175 F HN 0.369 nan 8.300 nan 0.000 0.578 176 G N 1.359 110.259 108.800 0.167 0.000 2.136 176 G HA2 -0.300 3.606 3.960 -0.090 0.000 0.242 176 G HA3 -0.300 3.606 3.960 -0.090 0.000 0.242 176 G C 0.152 175.135 174.900 0.139 0.000 0.989 176 G CA -0.205 44.962 45.100 0.113 0.000 0.682 176 G HN 0.305 nan 8.290 nan 0.000 0.522 177 I N 0.595 121.297 120.570 0.221 0.000 2.342 177 I HA 0.396 4.512 4.170 -0.090 0.000 0.291 177 I C 0.720 177.016 176.117 0.298 0.000 1.010 177 I CA -0.727 60.707 61.300 0.224 0.000 1.308 177 I CB 1.433 39.570 38.000 0.230 0.000 1.400 177 I HN 0.208 nan 8.210 nan 0.000 0.488 178 C N 6.781 126.215 119.300 0.223 0.000 2.303 178 C HA 0.267 4.673 4.460 -0.090 0.000 0.326 178 C C 1.776 176.896 174.990 0.216 0.000 1.285 178 C CA -0.427 58.742 59.018 0.251 0.000 1.675 178 C CB 0.262 28.103 27.740 0.167 0.000 2.289 178 C HN 0.875 nan 8.230 nan 0.000 0.512 179 H N 3.943 123.086 119.070 0.123 0.000 2.321 179 H HA -0.027 4.476 4.556 -0.087 0.000 0.300 179 H C 1.345 176.641 175.328 -0.054 0.000 1.087 179 H CA 2.317 58.311 56.048 -0.090 0.000 1.319 179 H CB 0.092 29.724 29.762 -0.217 0.000 1.379 179 H HN 0.891 nan 8.280 nan 0.000 0.501 180 R N -0.270 120.350 120.500 0.201 0.000 3.989 180 R HA -0.179 4.107 4.340 -0.090 0.000 0.377 180 R C -0.585 175.797 176.300 0.137 0.000 1.158 180 R CA 1.045 57.226 56.100 0.134 0.000 1.035 180 R CB -1.633 28.719 30.300 0.086 0.000 1.557 180 R HN 0.350 nan 8.270 nan 0.000 0.551 181 D N 0.135 120.734 120.400 0.331 0.000 3.216 181 D HA 0.159 4.745 4.640 -0.090 0.000 0.348 181 D C -0.596 175.778 176.300 0.124 0.000 1.407 181 D CA -0.316 53.811 54.000 0.211 0.000 0.744 181 D CB 0.313 41.176 40.800 0.105 0.000 1.264 181 D HN 0.009 nan 8.370 nan 0.000 0.543 182 I N 2.612 123.175 120.570 -0.011 0.000 2.436 182 I HA 0.189 4.305 4.170 -0.090 0.000 0.289 182 I C 0.593 176.553 176.117 -0.261 0.000 1.083 182 I CA 0.347 61.497 61.300 -0.251 0.000 1.372 182 I CB -0.172 37.721 38.000 -0.177 0.000 1.408 182 I HN 0.219 nan 8.210 nan 0.000 0.516 183 K N 6.388 126.547 120.400 -0.401 0.000 2.597 183 K HA 0.500 4.766 4.320 -0.090 0.000 0.282 183 K C -2.905 173.421 176.600 -0.457 0.000 0.975 183 K CA -1.312 54.545 56.287 -0.717 0.000 0.867 183 K CB 1.523 33.634 32.500 -0.648 0.000 1.465 183 K HN -0.114 nan 8.250 nan 0.000 0.417 184 P HA -0.189 nan 4.420 nan 0.000 0.218 184 P C 0.947 178.199 177.300 -0.079 0.000 1.146 184 P CA 1.145 64.166 63.100 -0.132 0.000 0.813 184 P CB 0.198 31.936 31.700 0.064 0.000 0.778 185 Q N -1.112 118.610 119.800 -0.131 0.000 2.226 185 Q HA -0.109 4.177 4.340 -0.090 0.000 0.204 185 Q C 0.874 176.769 176.000 -0.175 0.000 0.975 185 Q CA 0.972 56.674 55.803 -0.168 0.000 0.866 185 Q CB -0.320 28.257 28.738 -0.267 0.000 0.915 185 Q HN 0.300 nan 8.270 nan 0.000 0.440 186 N N -0.180 118.407 118.700 -0.189 0.000 2.270 186 N HA 0.119 4.805 4.740 -0.090 0.000 0.198 186 N C -0.584 174.811 175.510 -0.191 0.000 1.117 186 N CA 0.243 53.186 53.050 -0.178 0.000 0.845 186 N CB 0.467 38.861 38.487 -0.154 0.000 0.980 186 N HN 0.131 nan 8.380 nan 0.000 0.486 187 L N 1.584 122.692 121.223 -0.192 0.000 2.277 187 L HA 0.419 4.705 4.340 -0.090 0.000 0.284 187 L C -0.189 176.564 176.870 -0.195 0.000 1.028 187 L CA -0.431 54.291 54.840 -0.197 0.000 0.835 187 L CB 1.012 42.945 42.059 -0.209 0.000 1.215 187 L HN -0.217 nan 8.230 nan 0.000 0.425 188 L N 4.685 125.798 121.223 -0.183 0.000 2.350 188 L HA 0.549 4.835 4.340 -0.090 0.000 0.275 188 L C -0.290 176.448 176.870 -0.220 0.000 1.099 188 L CA -0.454 54.269 54.840 -0.195 0.000 0.808 188 L CB 1.282 43.230 42.059 -0.186 0.000 1.149 188 L HN 0.483 nan 8.230 nan 0.000 0.442 189 L N 1.927 123.011 121.223 -0.232 0.000 2.386 189 L HA 0.398 4.684 4.340 -0.090 0.000 0.271 189 L C -0.942 175.837 176.870 -0.152 0.000 0.993 189 L CA -0.571 54.124 54.840 -0.241 0.000 0.819 189 L CB 2.388 44.239 42.059 -0.345 0.000 1.294 189 L HN 0.498 nan 8.230 nan 0.000 0.414 190 D N 3.916 124.262 120.400 -0.090 0.000 2.473 190 D HA 0.270 4.856 4.640 -0.090 0.000 0.226 190 D C -1.470 174.834 176.300 0.007 0.000 1.089 190 D CA -1.771 52.206 54.000 -0.038 0.000 0.883 190 D CB 1.466 42.255 40.800 -0.017 0.000 1.029 190 D HN 0.182 nan 8.370 nan 0.000 0.517 191 P HA -0.154 nan 4.420 nan 0.000 0.217 191 P C 0.525 177.864 177.300 0.066 0.000 1.148 191 P CA 0.905 64.020 63.100 0.025 0.000 0.828 191 P CB 0.487 32.178 31.700 -0.017 0.000 0.783 192 D N -0.535 119.895 120.400 0.050 0.000 2.178 192 D HA -0.082 4.504 4.640 -0.090 0.000 0.202 192 D C 1.882 178.223 176.300 0.068 0.000 0.974 192 D CA 1.906 55.940 54.000 0.056 0.000 0.841 192 D CB -0.549 40.274 40.800 0.038 0.000 0.953 192 D HN 0.324 nan 8.370 nan 0.000 0.478 193 T N -3.742 110.853 114.554 0.068 0.000 2.985 193 T HA 0.515 4.810 4.350 -0.090 0.000 0.254 193 T C 1.261 176.016 174.700 0.093 0.000 1.021 193 T CA 0.518 62.654 62.100 0.060 0.000 0.957 193 T CB 0.634 69.521 68.868 0.031 0.000 1.047 193 T HN 0.097 nan 8.240 nan 0.000 0.511 194 A N 0.451 123.367 122.820 0.159 0.000 2.887 194 A HA -0.103 4.163 4.320 -0.090 0.000 0.257 194 A C 0.402 178.124 177.584 0.231 0.000 1.372 194 A CA 0.646 52.853 52.037 0.283 0.000 0.879 194 A CB -2.679 16.473 19.000 0.252 0.000 1.082 194 A HN 0.648 nan 8.150 nan 0.000 0.703 195 V N 0.278 120.255 119.914 0.106 0.000 2.555 195 V HA 0.451 4.517 4.120 -0.090 0.000 0.286 195 V C 0.597 176.698 176.094 0.012 0.000 1.044 195 V CA 0.731 63.058 62.300 0.046 0.000 1.026 195 V CB 1.442 33.261 31.823 -0.005 0.000 0.981 195 V HN 0.668 nan 8.190 nan 0.000 0.480 196 L N 6.063 127.291 121.223 0.008 0.000 2.329 196 L HA 0.622 4.908 4.340 -0.090 0.000 0.279 196 L C -0.358 176.474 176.870 -0.063 0.000 1.014 196 L CA -0.419 54.377 54.840 -0.074 0.000 0.814 196 L CB 1.253 43.276 42.059 -0.061 0.000 1.257 196 L HN 0.576 nan 8.230 nan 0.000 0.424 197 K N 5.078 125.425 120.400 -0.088 0.000 2.426 197 K HA 0.384 4.650 4.320 -0.090 0.000 0.254 197 K C -1.273 175.296 176.600 -0.053 0.000 0.936 197 K CA -0.870 55.386 56.287 -0.052 0.000 0.801 197 K CB 2.324 34.794 32.500 -0.049 0.000 1.139 197 K HN 0.417 nan 8.250 nan 0.000 0.424 198 L N 4.220 125.438 121.223 -0.009 0.000 2.410 198 L HA 0.188 4.474 4.340 -0.090 0.000 0.273 198 L C -0.301 176.658 176.870 0.148 0.000 1.152 198 L CA 0.211 55.051 54.840 -0.001 0.000 0.855 198 L CB 0.076 42.140 42.059 0.008 0.000 1.129 198 L HN 0.898 nan 8.230 nan 0.000 0.463 199 C N 2.523 121.874 119.300 0.086 0.000 3.108 199 C HA 0.779 5.185 4.460 -0.090 0.000 0.321 199 C C -0.290 174.799 174.990 0.165 0.000 1.357 199 C CA -0.663 58.460 59.018 0.176 0.000 1.562 199 C CB 1.372 29.126 27.740 0.023 0.000 2.003 199 C HN 0.972 nan 8.230 nan 0.000 0.460 200 D N -0.250 120.252 120.400 0.171 0.000 3.830 200 D HA -0.155 4.431 4.640 -0.090 0.000 0.247 200 D C -0.620 175.605 176.300 -0.125 0.000 1.073 200 D CA 0.404 54.436 54.000 0.054 0.000 1.116 200 D CB -1.261 39.519 40.800 -0.033 0.000 0.909 200 D HN 0.595 nan 8.370 nan 0.000 0.418 201 F N 0.373 120.250 119.950 -0.122 0.000 2.645 201 F HA 0.376 4.847 4.527 -0.094 0.000 0.300 201 F C 2.290 177.995 175.800 -0.158 0.000 1.115 201 F CA 0.283 58.158 58.000 -0.208 0.000 1.355 201 F CB 0.533 39.465 39.000 -0.113 0.000 1.026 201 F HN 0.377 nan 8.300 nan 0.000 0.536 202 G N -0.965 107.829 108.800 -0.009 0.000 2.559 202 G HA2 -0.132 3.774 3.960 -0.090 0.000 0.216 202 G HA3 -0.132 3.774 3.960 -0.090 0.000 0.216 202 G C 1.495 176.374 174.900 -0.035 0.000 1.126 202 G CA 0.779 45.880 45.100 0.002 0.000 0.778 202 G HN 0.325 nan 8.290 nan 0.000 0.543 203 S N -0.413 115.219 115.700 -0.114 0.000 2.559 203 S HA 0.537 4.953 4.470 -0.090 0.000 0.226 203 S C 1.155 175.701 174.600 -0.090 0.000 1.000 203 S CA -0.016 58.132 58.200 -0.088 0.000 0.948 203 S CB 0.644 63.791 63.200 -0.088 0.000 0.870 203 S HN 0.570 nan 8.310 nan 0.000 0.497 204 A N 2.141 124.882 122.820 -0.132 0.000 2.445 204 A HA 0.568 4.834 4.320 -0.090 0.000 0.242 204 A C 0.224 177.831 177.584 0.038 0.000 1.075 204 A CA 0.235 52.241 52.037 -0.052 0.000 0.777 204 A CB 0.346 19.368 19.000 0.037 0.000 1.013 204 A HN 0.286 nan 8.150 nan 0.000 0.493 205 K N 0.776 121.218 120.400 0.070 0.000 2.542 205 K HA 0.216 4.482 4.320 -0.090 0.000 0.259 205 K C -1.088 175.556 176.600 0.074 0.000 0.932 205 K CA -0.516 55.809 56.287 0.064 0.000 0.820 205 K CB 1.701 34.233 32.500 0.053 0.000 1.345 205 K HN 0.862 nan 8.250 nan 0.000 0.432 206 Q N 4.348 124.182 119.800 0.057 0.000 2.296 206 Q HA 0.185 4.471 4.340 -0.090 0.000 0.263 206 Q C -0.880 175.137 176.000 0.029 0.000 1.026 206 Q CA -0.169 55.669 55.803 0.058 0.000 0.912 206 Q CB 0.517 29.287 28.738 0.053 0.000 1.198 206 Q HN 0.478 nan 8.270 nan 0.000 0.407 207 L N 4.930 126.166 121.223 0.022 0.000 2.283 207 L HA 0.303 4.589 4.340 -0.090 0.000 0.287 207 L C -0.550 176.305 176.870 -0.025 0.000 1.073 207 L CA -0.661 54.164 54.840 -0.026 0.000 0.822 207 L CB 1.049 43.082 42.059 -0.043 0.000 1.186 207 L HN 0.358 nan 8.230 nan 0.000 0.436 208 V N 4.346 124.238 119.914 -0.036 0.000 2.370 208 V HA 0.263 4.329 4.120 -0.090 0.000 0.279 208 V C 0.449 176.517 176.094 -0.043 0.000 1.029 208 V CA -0.839 61.445 62.300 -0.027 0.000 0.870 208 V CB 1.393 33.206 31.823 -0.016 0.000 0.984 208 V HN 0.810 nan 8.190 nan 0.000 0.451 209 R N 3.837 124.317 120.500 -0.034 0.000 2.502 209 R HA 0.374 4.660 4.340 -0.090 0.000 0.292 209 R C 0.922 177.201 176.300 -0.034 0.000 0.998 209 R CA 0.813 56.891 56.100 -0.038 0.000 1.056 209 R CB -0.128 30.157 30.300 -0.025 0.000 0.939 209 R HN 1.149 nan 8.270 nan 0.000 0.411 210 G N 1.731 110.506 108.800 -0.042 0.000 2.213 210 G HA2 -0.288 3.618 3.960 -0.090 0.000 0.236 210 G HA3 -0.288 3.618 3.960 -0.090 0.000 0.236 210 G C -0.076 174.801 174.900 -0.039 0.000 0.991 210 G CA 0.213 45.292 45.100 -0.035 0.000 0.629 210 G HN 0.678 nan 8.290 nan 0.000 0.517 211 E N 2.154 122.324 120.200 -0.050 0.000 2.146 211 E HA 0.412 4.708 4.350 -0.090 0.000 0.282 211 E C -2.175 174.376 176.600 -0.081 0.000 0.989 211 E CA -1.927 54.443 56.400 -0.051 0.000 0.799 211 E CB 1.762 31.437 29.700 -0.041 0.000 1.088 211 E HN 0.220 nan 8.360 nan 0.000 0.397 212 P HA 0.100 nan 4.420 nan 0.000 0.271 212 P C -0.936 176.305 177.300 -0.100 0.000 1.218 212 P CA -0.189 62.861 63.100 -0.083 0.000 0.780 212 P CB 0.949 32.626 31.700 -0.039 0.000 0.901 213 N N 0.429 119.035 118.700 -0.156 0.000 2.312 213 N HA 0.283 4.969 4.740 -0.090 0.000 0.296 213 N C -0.693 174.862 175.510 0.075 0.000 1.193 213 N CA -0.744 52.235 53.050 -0.117 0.000 0.773 213 N CB 1.863 40.125 38.487 -0.375 0.000 1.435 213 N HN 0.087 nan 8.380 nan 0.000 0.484 214 V N 1.321 121.324 119.914 0.148 0.000 2.715 214 V HA 0.088 4.154 4.120 -0.090 0.000 0.299 214 V C 0.812 177.066 176.094 0.267 0.000 1.054 214 V CA 0.155 62.553 62.300 0.163 0.000 1.077 214 V CB 1.027 32.906 31.823 0.093 0.000 0.972 214 V HN 0.644 nan 8.190 nan 0.000 0.484 218 C N 0.443 119.758 119.300 0.025 0.000 0.168 218 C HA 0.051 4.457 4.460 -0.090 0.000 0.017 218 C C 0.681 175.720 174.990 0.080 0.000 0.171 218 C CA 0.460 59.520 59.018 0.071 0.000 0.499 218 C CB -1.521 26.274 27.740 0.092 0.000 3.212 218 C HN 1.427 nan 8.230 nan 0.000 1.118 219 S N 2.397 118.176 115.700 0.133 0.000 2.565 219 S HA 0.294 4.710 4.470 -0.090 0.000 0.276 219 S C 1.217 175.915 174.600 0.163 0.000 1.326 219 S CA 0.492 58.772 58.200 0.134 0.000 1.045 219 S CB 0.712 64.034 63.200 0.203 0.000 0.918 219 S HN 0.846 nan 8.310 nan 0.000 0.505 220 R N 3.475 123.990 120.500 0.024 0.000 2.115 220 R HA -0.185 4.101 4.340 -0.090 0.000 0.239 220 R C 1.524 177.910 176.300 0.143 0.000 1.133 220 R CA 2.472 58.591 56.100 0.030 0.000 0.935 220 R CB -0.733 29.540 30.300 -0.046 0.000 0.853 220 R HN 0.925 nan 8.270 nan 0.000 0.433 221 Y N -1.448 118.825 120.300 -0.045 0.000 2.315 221 Y HA -0.249 4.246 4.550 -0.092 0.000 0.288 221 Y C 1.340 177.092 175.900 -0.247 0.000 1.154 221 Y CA 0.603 58.553 58.100 -0.250 0.000 1.229 221 Y CB -0.013 38.074 38.460 -0.621 0.000 0.980 221 Y HN 0.258 nan 8.280 nan 0.000 0.540 222 Y N -0.821 119.709 120.300 0.384 0.000 2.467 222 Y HA 0.193 4.689 4.550 -0.089 0.000 0.250 222 Y C 0.882 177.037 175.900 0.425 0.000 1.155 222 Y CA -0.578 57.749 58.100 0.379 0.000 1.249 222 Y CB 0.152 38.751 38.460 0.233 0.000 1.146 222 Y HN -0.182 nan 8.280 nan 0.000 0.524 223 R N 1.999 122.726 120.500 0.378 0.000 2.298 223 R HA 0.526 4.812 4.340 -0.090 0.000 0.310 223 R C 0.153 176.418 176.300 -0.059 0.000 1.068 223 R CA -0.269 55.931 56.100 0.167 0.000 0.957 223 R CB 0.470 30.807 30.300 0.061 0.000 1.003 223 R HN 0.221 nan 8.270 nan 0.000 0.454 224 A N 6.688 129.333 122.820 -0.292 0.000 2.520 224 A HA 0.125 4.390 4.320 -0.090 0.000 0.235 224 A C -1.474 175.697 177.584 -0.687 0.000 1.065 224 A CA -1.078 50.414 52.037 -0.907 0.000 0.764 224 A CB 0.088 18.825 19.000 -0.439 0.000 1.002 224 A HN 0.721 nan 8.150 nan 0.000 0.502 225 P HA -0.216 nan 4.420 nan 0.000 0.216 225 P C 1.105 178.392 177.300 -0.022 0.000 1.153 225 P CA 1.637 64.535 63.100 -0.335 0.000 0.848 225 P CB -0.036 31.552 31.700 -0.187 0.000 0.787 226 E N 0.816 120.988 120.200 -0.047 0.000 2.209 226 E HA -0.154 4.142 4.350 -0.090 0.000 0.196 226 E C 2.148 178.773 176.600 0.040 0.000 0.993 226 E CA 1.011 57.447 56.400 0.061 0.000 0.819 226 E CB -1.282 28.430 29.700 0.019 0.000 0.745 226 E HN 0.296 nan 8.360 nan 0.000 0.477 227 L N 0.573 121.734 121.223 -0.103 0.000 2.005 227 L HA -0.097 4.189 4.340 -0.090 0.000 0.207 227 L C 2.871 179.697 176.870 -0.074 0.000 1.072 227 L CA 1.061 55.818 54.840 -0.139 0.000 0.744 227 L CB -0.515 41.393 42.059 -0.251 0.000 0.895 227 L HN 0.015 nan 8.230 nan 0.000 0.433 228 I N -0.827 119.673 120.570 -0.117 0.000 2.315 228 I HA -0.318 3.798 4.170 -0.090 0.000 0.251 228 I C 2.117 178.122 176.117 -0.188 0.000 1.125 228 I CA 1.514 62.714 61.300 -0.167 0.000 1.392 228 I CB -0.322 37.528 38.000 -0.249 0.000 1.065 228 I HN 0.108 nan 8.210 nan 0.000 0.424 229 F N 0.677 120.577 119.950 -0.083 0.000 2.661 229 F HA 0.141 4.614 4.527 -0.091 0.000 0.298 229 F C 1.944 177.723 175.800 -0.035 0.000 1.137 229 F CA 0.953 58.917 58.000 -0.061 0.000 1.454 229 F CB -0.127 38.833 39.000 -0.067 0.000 1.103 229 F HN 0.199 nan 8.300 nan 0.000 0.577 230 G N -0.002 108.875 108.800 0.128 0.000 2.141 230 G HA2 -0.120 3.786 3.960 -0.090 0.000 0.231 230 G HA3 -0.120 3.786 3.960 -0.090 0.000 0.231 230 G C 0.361 175.332 174.900 0.119 0.000 0.984 230 G CA -0.214 44.944 45.100 0.096 0.000 0.660 230 G HN 0.593 nan 8.290 nan 0.000 0.525 231 A N 0.349 123.256 122.820 0.143 0.000 2.540 231 A HA 0.589 4.855 4.320 -0.090 0.000 0.239 231 A C 1.545 179.289 177.584 0.266 0.000 1.061 231 A CA 1.692 53.828 52.037 0.166 0.000 0.758 231 A CB 0.227 19.328 19.000 0.170 0.000 0.991 231 A HN 1.542 nan 8.150 nan 0.000 0.502 232 T N -1.566 113.081 114.554 0.155 0.000 3.023 232 T HA 0.093 4.389 4.350 -0.090 0.000 0.253 232 T C 0.369 174.999 174.700 -0.118 0.000 1.038 232 T CA 0.609 62.757 62.100 0.080 0.000 0.962 232 T CB 0.027 68.914 68.868 0.031 0.000 1.018 232 T HN 0.688 nan 8.240 nan 0.000 0.521 233 D N 1.115 121.485 120.400 -0.051 0.000 2.463 233 D HA 0.079 4.665 4.640 -0.090 0.000 0.224 233 D C 0.360 176.611 176.300 -0.082 0.000 1.174 233 D CA -0.870 53.065 54.000 -0.108 0.000 0.829 233 D CB -1.052 39.725 40.800 -0.038 0.000 0.993 233 D HN 0.621 nan 8.370 nan 0.000 0.497 234 Y N 0.620 120.923 120.300 0.006 0.000 2.385 234 Y HA 0.415 4.911 4.550 -0.090 0.000 0.346 234 Y C 0.937 176.839 175.900 0.003 0.000 1.270 234 Y CA -0.739 57.366 58.100 0.007 0.000 1.472 234 Y CB 0.056 38.524 38.460 0.013 0.000 1.354 234 Y HN -0.039 nan 8.280 nan 0.000 0.611 235 T N -2.826 111.859 114.554 0.219 0.000 2.841 235 T HA 0.304 4.600 4.350 -0.090 0.000 0.276 235 T C 0.788 175.558 174.700 0.116 0.000 1.003 235 T CA -0.451 61.707 62.100 0.096 0.000 0.995 235 T CB 1.031 69.926 68.868 0.046 0.000 1.260 235 T HN 0.632 nan 8.240 nan 0.000 0.581 236 S N 0.723 116.390 115.700 -0.055 0.000 2.465 236 S HA -0.109 4.307 4.470 -0.090 0.000 0.241 236 S C 2.164 176.693 174.600 -0.119 0.000 1.000 236 S CA 1.310 59.337 58.200 -0.289 0.000 0.964 236 S CB -0.860 61.828 63.200 -0.854 0.000 0.763 236 S HN 0.881 nan 8.310 nan 0.000 0.512 237 S N 2.141 117.865 115.700 0.039 0.000 2.469 237 S HA -0.106 4.310 4.470 -0.090 0.000 0.238 237 S C 1.813 176.547 174.600 0.223 0.000 0.998 237 S CA 0.931 59.223 58.200 0.154 0.000 0.957 237 S CB -0.953 62.335 63.200 0.148 0.000 0.764 237 S HN 0.763 nan 8.310 nan 0.000 0.514 238 I N -0.085 120.594 120.570 0.182 0.000 2.361 238 I HA -0.125 3.991 4.170 -0.090 0.000 0.251 238 I C 1.627 177.905 176.117 0.268 0.000 1.133 238 I CA 1.793 63.198 61.300 0.175 0.000 1.413 238 I CB -0.550 37.458 38.000 0.012 0.000 1.073 238 I HN -0.009 nan 8.210 nan 0.000 0.424 239 D N 1.372 121.941 120.400 0.281 0.000 2.144 239 D HA -0.093 4.493 4.640 -0.090 0.000 0.200 239 D C 2.503 178.995 176.300 0.320 0.000 0.978 239 D CA 1.322 55.507 54.000 0.307 0.000 0.833 239 D CB -0.165 40.895 40.800 0.435 0.000 0.961 239 D HN 0.343 nan 8.370 nan 0.000 0.470 240 V N 0.831 120.973 119.914 0.380 0.000 2.358 240 V HA -0.174 3.892 4.120 -0.090 0.000 0.246 240 V C 2.182 178.493 176.094 0.362 0.000 1.047 240 V CA 1.103 63.636 62.300 0.388 0.000 1.035 240 V CB -0.439 31.597 31.823 0.355 0.000 0.658 240 V HN 0.391 nan 8.190 nan 0.000 0.452 241 W N 1.238 122.660 121.300 0.203 0.000 2.317 241 W HA -0.252 4.356 4.660 -0.087 0.000 0.318 241 W C 2.514 179.169 176.519 0.226 0.000 1.227 241 W CA 2.311 59.777 57.345 0.201 0.000 1.269 241 W CB -0.537 29.025 29.460 0.170 0.000 1.155 241 W HN 0.338 nan 8.180 nan 0.000 0.484 242 S N 1.055 117.026 115.700 0.451 0.000 2.365 242 S HA -0.213 4.203 4.470 -0.090 0.000 0.225 242 S C 2.138 176.840 174.600 0.170 0.000 1.039 242 S CA 2.054 60.462 58.200 0.348 0.000 1.033 242 S CB -1.017 62.349 63.200 0.275 0.000 0.887 242 S HN 0.390 nan 8.310 nan 0.000 0.447 243 A N 1.536 124.418 122.820 0.103 0.000 1.908 243 A HA 0.033 4.299 4.320 -0.090 0.000 0.218 243 A C 2.364 179.974 177.584 0.044 0.000 1.181 243 A CA 1.807 53.835 52.037 -0.016 0.000 0.627 243 A CB -1.491 17.439 19.000 -0.116 0.000 0.818 243 A HN 0.532 nan 8.150 nan 0.000 0.445 244 G N -0.908 107.934 108.800 0.071 0.000 2.440 244 G HA2 -0.286 3.620 3.960 -0.090 0.000 0.218 244 G HA3 -0.286 3.620 3.960 -0.090 0.000 0.218 244 G C 1.577 176.426 174.900 -0.085 0.000 1.154 244 G CA 1.329 46.409 45.100 -0.034 0.000 0.767 244 G HN 0.530 nan 8.290 nan 0.000 0.552 245 C N -0.119 119.134 119.300 -0.079 0.000 2.429 245 C HA 0.013 4.419 4.460 -0.090 0.000 0.277 245 C C 3.080 178.154 174.990 0.139 0.000 1.262 245 C CA 0.704 59.726 59.018 0.006 0.000 1.733 245 C CB -0.884 26.983 27.740 0.212 0.000 2.010 245 C HN 0.301 nan 8.230 nan 0.000 0.483 246 V N 1.022 121.040 119.914 0.173 0.000 2.261 246 V HA -0.199 3.867 4.120 -0.090 0.000 0.246 246 V C 2.373 178.510 176.094 0.072 0.000 1.047 246 V CA 2.040 64.416 62.300 0.126 0.000 1.015 246 V CB -0.903 30.921 31.823 0.001 0.000 0.642 246 V HN 0.515 nan 8.190 nan 0.000 0.446 247 L N 1.302 122.547 121.223 0.036 0.000 1.989 247 L HA -0.132 4.154 4.340 -0.090 0.000 0.211 247 L C 2.473 179.342 176.870 -0.002 0.000 1.071 247 L CA 2.552 57.402 54.840 0.016 0.000 0.749 247 L CB -1.126 40.931 42.059 -0.003 0.000 0.890 247 L HN 0.212 nan 8.230 nan 0.000 0.431 248 A N -0.760 122.071 122.820 0.019 0.000 1.917 248 A HA -0.316 3.950 4.320 -0.090 0.000 0.219 248 A C 2.345 180.000 177.584 0.117 0.000 1.182 248 A CA 2.022 54.146 52.037 0.145 0.000 0.633 248 A CB -0.857 18.185 19.000 0.070 0.000 0.819 248 A HN 0.694 nan 8.150 nan 0.000 0.448 249 E N -0.217 120.015 120.200 0.054 0.000 2.106 249 E HA -0.131 4.165 4.350 -0.090 0.000 0.192 249 E C 1.868 178.507 176.600 0.065 0.000 0.984 249 E CA 0.988 57.423 56.400 0.058 0.000 0.806 249 E CB -0.206 29.568 29.700 0.124 0.000 0.750 249 E HN 0.650 nan 8.360 nan 0.000 0.458 250 L N 0.519 121.779 121.223 0.063 0.000 2.141 250 L HA -0.141 4.145 4.340 -0.090 0.000 0.209 250 L C 2.404 179.292 176.870 0.030 0.000 1.094 250 L CA 0.612 55.480 54.840 0.045 0.000 0.763 250 L CB -0.264 41.833 42.059 0.064 0.000 0.908 250 L HN 0.260 nan 8.230 nan 0.000 0.437 251 L N -0.817 120.427 121.223 0.034 0.000 2.179 251 L HA -0.138 4.148 4.340 -0.090 0.000 0.208 251 L C 2.234 179.173 176.870 0.115 0.000 1.096 251 L CA 0.958 55.816 54.840 0.030 0.000 0.779 251 L CB -0.187 41.823 42.059 -0.082 0.000 0.922 251 L HN 0.270 nan 8.230 nan 0.000 0.443 252 L N -1.080 120.227 121.223 0.140 0.000 2.408 252 L HA 0.207 4.492 4.340 -0.090 0.000 0.215 252 L C 1.513 178.412 176.870 0.048 0.000 1.081 252 L CA 0.716 55.619 54.840 0.105 0.000 0.840 252 L CB -0.059 42.031 42.059 0.051 0.000 1.002 252 L HN 0.410 nan 8.230 nan 0.000 0.468 253 G N 0.328 109.153 108.800 0.041 0.000 2.157 253 G HA2 -0.226 3.680 3.960 -0.090 0.000 0.239 253 G HA3 -0.226 3.680 3.960 -0.090 0.000 0.239 253 G C 0.050 174.959 174.900 0.015 0.000 0.982 253 G CA 0.342 45.462 45.100 0.033 0.000 0.650 253 G HN 0.481 nan 8.290 nan 0.000 0.527 254 Q N -1.780 118.020 119.800 -0.000 0.000 2.578 254 Q HA 0.594 4.880 4.340 -0.090 0.000 0.284 254 Q C -3.406 172.558 176.000 -0.060 0.000 0.960 254 Q CA -2.160 53.628 55.803 -0.024 0.000 0.809 254 Q CB 1.168 29.877 28.738 -0.047 0.000 1.462 254 Q HN 0.074 nan 8.270 nan 0.000 0.392 255 P HA 0.036 nan 4.420 nan 0.000 0.264 255 P C 0.010 177.130 177.300 -0.299 0.000 1.183 255 P CA 0.197 63.173 63.100 -0.206 0.000 0.763 255 P CB 0.519 31.973 31.700 -0.410 0.000 0.807 256 I N 2.258 122.590 120.570 -0.396 0.000 2.439 256 I HA -0.053 4.063 4.170 -0.090 0.000 0.251 256 I C -0.014 175.744 176.117 -0.598 0.000 1.139 256 I CA 1.063 62.002 61.300 -0.602 0.000 1.438 256 I CB 0.193 37.663 38.000 -0.883 0.000 1.085 256 I HN 0.118 nan 8.210 nan 0.000 0.427 257 F N 2.452 122.282 119.950 -0.200 0.000 2.449 257 F HA 0.403 4.878 4.527 -0.088 0.000 0.329 257 F C -2.358 173.244 175.800 -0.330 0.000 1.245 257 F CA -3.331 54.568 58.000 -0.168 0.000 1.193 257 F CB 0.053 39.048 39.000 -0.008 0.000 1.425 257 F HN -0.049 nan 8.300 nan 0.000 0.544 258 P HA 0.178 nan 4.420 nan 0.000 0.225 258 P C 0.655 177.847 177.300 -0.181 0.000 1.830 258 P CA 0.073 62.732 63.100 -0.736 0.000 1.051 258 P CB 0.476 31.821 31.700 -0.592 0.000 1.929 259 G N 1.618 110.468 108.800 0.083 0.000 2.380 259 G HA2 -0.088 3.818 3.960 -0.090 0.000 0.242 259 G HA3 -0.088 3.818 3.960 -0.090 0.000 0.242 259 G C 0.647 175.664 174.900 0.195 0.000 1.298 259 G CA -0.058 45.130 45.100 0.147 0.000 0.878 259 G HN 0.185 nan 8.290 nan 0.000 0.542 260 D N -0.382 120.076 120.400 0.098 0.000 2.194 260 D HA 0.022 4.608 4.640 -0.090 0.000 0.204 260 D C 1.642 177.981 176.300 0.064 0.000 0.964 260 D CA 1.387 55.436 54.000 0.081 0.000 0.846 260 D CB 0.279 41.102 40.800 0.038 0.000 0.962 260 D HN 0.507 nan 8.370 nan 0.000 0.490 261 S N -3.116 112.611 115.700 0.045 0.000 2.720 261 S HA 0.561 4.977 4.470 -0.090 0.000 0.287 261 S C 1.310 175.916 174.600 0.011 0.000 1.168 261 S CA -0.315 57.897 58.200 0.020 0.000 0.832 261 S CB 1.099 64.300 63.200 0.001 0.000 1.166 261 S HN -0.035 nan 8.310 nan 0.000 0.493 262 G N 0.195 108.989 108.800 -0.010 0.000 2.450 262 G HA2 -0.081 3.825 3.960 -0.090 0.000 0.220 262 G HA3 -0.081 3.825 3.960 -0.090 0.000 0.220 262 G C 1.023 175.893 174.900 -0.050 0.000 1.130 262 G CA 1.211 46.295 45.100 -0.026 0.000 0.760 262 G HN 0.646 nan 8.290 nan 0.000 0.557 263 V N 0.677 120.560 119.914 -0.052 0.000 2.500 263 V HA -0.048 4.018 4.120 -0.090 0.000 0.243 263 V C 2.297 178.347 176.094 -0.074 0.000 1.039 263 V CA 1.808 64.061 62.300 -0.078 0.000 1.053 263 V CB -0.082 31.700 31.823 -0.068 0.000 0.695 263 V HN 0.440 nan 8.190 nan 0.000 0.463 264 D N -0.292 120.084 120.400 -0.040 0.000 2.309 264 D HA -0.233 4.353 4.640 -0.090 0.000 0.212 264 D C 2.041 178.326 176.300 -0.025 0.000 0.968 264 D CA 0.931 54.914 54.000 -0.029 0.000 0.882 264 D CB 0.054 40.851 40.800 -0.005 0.000 0.918 264 D HN 0.396 nan 8.370 nan 0.000 0.503 265 Q N 0.052 119.841 119.800 -0.018 0.000 2.096 265 Q HA -0.116 4.170 4.340 -0.090 0.000 0.204 265 Q C 2.068 178.027 176.000 -0.069 0.000 0.982 265 Q CA 1.151 56.952 55.803 -0.003 0.000 0.850 265 Q CB -0.520 28.229 28.738 0.019 0.000 0.901 265 Q HN 0.407 nan 8.270 nan 0.000 0.422 266 L N -0.454 120.695 121.223 -0.122 0.000 2.131 266 L HA -0.141 4.145 4.340 -0.090 0.000 0.210 266 L C 1.972 178.775 176.870 -0.112 0.000 1.092 266 L CA 1.085 55.828 54.840 -0.163 0.000 0.759 266 L CB -0.262 41.635 42.059 -0.270 0.000 0.903 266 L HN 0.223 nan 8.230 nan 0.000 0.435 267 V N -0.437 119.424 119.914 -0.087 0.000 2.323 267 V HA -0.209 3.857 4.120 -0.090 0.000 0.244 267 V C 2.513 178.577 176.094 -0.050 0.000 1.041 267 V CA 1.364 63.628 62.300 -0.061 0.000 1.025 267 V CB -0.386 31.407 31.823 -0.050 0.000 0.656 267 V HN 0.390 nan 8.190 nan 0.000 0.451 268 E N 0.081 120.258 120.200 -0.038 0.000 2.085 268 E HA -0.209 4.087 4.350 -0.090 0.000 0.194 268 E C 2.099 178.688 176.600 -0.018 0.000 0.994 268 E CA 1.543 57.945 56.400 0.004 0.000 0.801 268 E CB -0.314 29.419 29.700 0.054 0.000 0.743 268 E HN 0.592 nan 8.360 nan 0.000 0.453 269 I N 0.558 120.990 120.570 -0.229 0.000 2.163 269 I HA -0.253 3.863 4.170 -0.090 0.000 0.240 269 I C 2.462 178.495 176.117 -0.141 0.000 1.081 269 I CA 0.828 61.805 61.300 -0.538 0.000 1.353 269 I CB -0.260 37.406 38.000 -0.556 0.000 1.054 269 I HN 0.020 nan 8.210 nan 0.000 0.407 270 I N 0.601 121.162 120.570 -0.015 0.000 2.194 270 I HA -0.344 3.772 4.170 -0.090 0.000 0.246 270 I C 2.515 178.630 176.117 -0.003 0.000 1.093 270 I CA 1.522 62.858 61.300 0.060 0.000 1.355 270 I CB -0.424 37.593 38.000 0.029 0.000 1.046 270 I HN 0.178 nan 8.210 nan 0.000 0.413 271 K N 0.102 120.478 120.400 -0.041 0.000 2.113 271 K HA -0.184 4.082 4.320 -0.090 0.000 0.208 271 K C 1.964 178.469 176.600 -0.158 0.000 1.047 271 K CA 1.491 57.724 56.287 -0.089 0.000 0.928 271 K CB -0.085 32.370 32.500 -0.075 0.000 0.716 271 K HN 0.245 nan 8.250 nan 0.000 0.446 272 V N 0.615 120.484 119.914 -0.076 0.000 2.575 272 V HA -0.078 3.987 4.120 -0.090 0.000 0.242 272 V C 1.822 177.824 176.094 -0.154 0.000 1.045 272 V CA 1.095 63.329 62.300 -0.109 0.000 1.065 272 V CB -0.062 31.845 31.823 0.140 0.000 0.717 272 V HN 0.216 nan 8.190 nan 0.000 0.467 273 L N 0.027 121.201 121.223 -0.082 0.000 2.616 273 L HA 0.544 4.830 4.340 -0.090 0.000 0.229 273 L C 1.063 177.963 176.870 0.050 0.000 1.110 273 L CA 0.567 55.343 54.840 -0.107 0.000 0.884 273 L CB -0.310 41.667 42.059 -0.136 0.000 1.115 273 L HN 0.480 nan 8.230 nan 0.000 0.481 274 G N 0.847 109.690 108.800 0.073 0.000 2.731 274 G HA2 -0.214 3.692 3.960 -0.090 0.000 0.686 274 G HA3 -0.214 3.692 3.960 -0.090 0.000 0.686 274 G C -0.066 174.940 174.900 0.177 0.000 1.395 274 G CA -0.540 44.618 45.100 0.097 0.000 0.870 274 G HN 0.057 nan 8.290 nan 0.000 0.591 275 T N 3.546 118.147 114.554 0.078 0.000 2.867 275 T HA 0.345 4.641 4.350 -0.090 0.000 0.290 275 T C -1.475 173.202 174.700 -0.039 0.000 1.025 275 T CA 0.637 62.743 62.100 0.009 0.000 1.146 275 T CB 0.522 69.385 68.868 -0.008 0.000 1.024 275 T HN 0.686 nan 8.240 nan 0.000 0.519 276 P HA 0.151 nan 4.420 nan 0.000 0.276 276 P C 0.515 177.711 177.300 -0.173 0.000 1.230 276 P CA -0.484 62.367 63.100 -0.415 0.000 0.776 276 P CB 0.244 31.404 31.700 -0.901 0.000 0.888 277 T N 0.378 114.887 114.554 -0.075 0.000 2.855 277 T HA 0.043 4.339 4.350 -0.090 0.000 0.314 277 T C 1.522 176.174 174.700 -0.080 0.000 1.077 277 T CA -0.360 61.713 62.100 -0.046 0.000 1.095 277 T CB 0.471 69.338 68.868 -0.002 0.000 0.987 277 T HN 0.475 nan 8.240 nan 0.000 0.546 278 R N 0.531 120.993 120.500 -0.063 0.000 2.152 278 R HA -0.112 4.174 4.340 -0.090 0.000 0.232 278 R C 2.077 178.329 176.300 -0.080 0.000 1.117 278 R CA 1.545 57.598 56.100 -0.077 0.000 0.981 278 R CB -0.552 29.716 30.300 -0.054 0.000 0.870 278 R HN 0.790 nan 8.270 nan 0.000 0.451 279 E N 1.689 121.859 120.200 -0.052 0.000 2.031 279 E HA -0.227 4.069 4.350 -0.090 0.000 0.193 279 E C 1.993 178.563 176.600 -0.050 0.000 0.994 279 E CA 1.831 58.209 56.400 -0.038 0.000 0.800 279 E CB -0.141 29.553 29.700 -0.010 0.000 0.752 279 E HN 0.579 nan 8.360 nan 0.000 0.447 280 Q N -0.142 119.629 119.800 -0.048 0.000 2.096 280 Q HA -0.122 4.164 4.340 -0.090 0.000 0.204 280 Q C 2.389 178.294 176.000 -0.159 0.000 0.982 280 Q CA 1.817 57.589 55.803 -0.052 0.000 0.850 280 Q CB -0.216 28.510 28.738 -0.021 0.000 0.901 280 Q HN 0.434 nan 8.270 nan 0.000 0.422 281 I N 0.103 120.531 120.570 -0.236 0.000 2.315 281 I HA -0.261 3.855 4.170 -0.090 0.000 0.248 281 I C 2.355 178.268 176.117 -0.341 0.000 1.117 281 I CA 1.022 62.086 61.300 -0.394 0.000 1.404 281 I CB -0.234 37.553 38.000 -0.354 0.000 1.071 281 I HN 0.130 nan 8.210 nan 0.000 0.419 282 R N 0.635 121.015 120.500 -0.199 0.000 2.092 282 R HA -0.126 4.160 4.340 -0.090 0.000 0.231 282 R C 2.189 178.416 176.300 -0.121 0.000 1.119 282 R CA 1.071 57.084 56.100 -0.145 0.000 0.970 282 R CB -0.118 30.128 30.300 -0.090 0.000 0.864 282 R HN 0.394 nan 8.270 nan 0.000 0.440 283 E N 0.224 120.365 120.200 -0.098 0.000 2.110 283 E HA -0.182 4.114 4.350 -0.090 0.000 0.193 283 E C 1.928 178.489 176.600 -0.065 0.000 0.988 283 E CA 1.196 57.564 56.400 -0.053 0.000 0.804 283 E CB -0.027 29.667 29.700 -0.010 0.000 0.745 283 E HN 0.433 nan 8.360 nan 0.000 0.458 284 M N 0.031 119.547 119.600 -0.141 0.000 2.357 284 M HA -0.004 4.422 4.480 -0.090 0.000 0.266 284 M C 0.757 176.952 176.300 -0.175 0.000 1.095 284 M CA 0.433 55.644 55.300 -0.149 0.000 1.156 284 M CB 0.158 32.617 32.600 -0.235 0.000 1.365 284 M HN -0.148 nan 8.290 nan 0.000 0.447 285 N N 0.920 119.448 118.700 -0.288 0.000 2.443 285 N HA 0.268 4.954 4.740 -0.090 0.000 0.269 285 N C -2.597 172.837 175.510 -0.126 0.000 0.985 285 N CA -1.960 50.950 53.050 -0.233 0.000 0.921 285 N CB 1.479 39.695 38.487 -0.452 0.000 1.195 285 N HN -0.207 nan 8.380 nan 0.000 0.492 286 P HA 0.098 nan 4.420 nan 0.000 0.241 286 P C -0.236 177.049 177.300 -0.026 0.000 1.760 286 P CA 0.103 63.184 63.100 -0.032 0.000 1.081 286 P CB -0.671 31.025 31.700 -0.007 0.000 1.975 296 I N 0.717 121.285 120.570 -0.004 0.000 2.474 296 I HA 0.201 4.317 4.170 -0.090 0.000 0.287 296 I C 0.778 176.905 176.117 0.017 0.000 1.048 296 I CA -0.042 61.258 61.300 -0.002 0.000 1.383 296 I CB 0.768 38.755 38.000 -0.022 0.000 1.412 296 I HN -0.158 nan 8.210 nan 0.000 0.531 297 K N 3.567 123.982 120.400 0.024 0.000 2.520 297 K HA 0.680 4.946 4.320 -0.090 0.000 0.256 297 K C -0.365 176.266 176.600 0.051 0.000 1.033 297 K CA -0.634 55.675 56.287 0.037 0.000 1.007 297 K CB 0.587 33.106 32.500 0.031 0.000 1.330 297 K HN 0.613 nan 8.250 nan 0.000 0.507 298 A N 1.729 124.579 122.820 0.051 0.000 2.524 298 A HA -0.052 4.213 4.320 -0.090 0.000 0.271 298 A C -0.499 177.106 177.584 0.036 0.000 1.097 298 A CA 0.473 52.536 52.037 0.043 0.000 0.791 298 A CB -0.964 18.063 19.000 0.046 0.000 1.028 298 A HN 0.614 nan 8.150 nan 0.000 0.518 299 H N 4.761 123.765 119.070 -0.110 0.000 2.705 299 H HA 0.272 4.774 4.556 -0.091 0.000 0.291 299 H C -2.306 172.907 175.328 -0.191 0.000 1.085 299 H CA -1.794 54.169 56.048 -0.141 0.000 1.357 299 H CB 0.618 30.277 29.762 -0.172 0.000 1.419 299 H HN 0.397 nan 8.280 nan 0.000 0.462 300 P HA -0.143 nan 4.420 nan 0.000 0.260 300 P C 0.196 177.362 177.300 -0.222 0.000 1.172 300 P CA 0.424 63.380 63.100 -0.239 0.000 0.760 300 P CB 0.288 31.869 31.700 -0.198 0.000 0.773 301 W N 1.736 123.011 121.300 -0.042 0.000 2.374 301 W HA -0.136 4.472 4.660 -0.087 0.000 0.288 301 W C 1.815 178.391 176.519 0.095 0.000 1.218 301 W CA 1.411 58.784 57.345 0.046 0.000 1.245 301 W CB -0.546 28.966 29.460 0.086 0.000 1.126 301 W HN 0.307 nan 8.180 nan 0.000 0.545 302 T N -1.971 112.742 114.554 0.266 0.000 3.252 302 T HA 0.061 4.357 4.350 -0.090 0.000 0.250 302 T C 1.174 175.940 174.700 0.109 0.000 1.123 302 T CA 0.489 62.706 62.100 0.195 0.000 1.006 302 T CB 0.037 68.974 68.868 0.115 0.000 0.992 302 T HN 0.042 nan 8.240 nan 0.000 0.547 303 K N 0.301 120.717 120.400 0.026 0.000 2.425 303 K HA 0.324 4.590 4.320 -0.090 0.000 0.201 303 K C 1.701 178.294 176.600 -0.011 0.000 1.128 303 K CA 0.082 56.350 56.287 -0.033 0.000 1.000 303 K CB 0.399 32.804 32.500 -0.158 0.000 0.961 303 K HN 0.119 nan 8.250 nan 0.000 0.555 304 V N 1.126 121.008 119.914 -0.054 0.000 2.358 304 V HA -0.069 3.997 4.120 -0.090 0.000 0.246 304 V C 0.980 176.884 176.094 -0.317 0.000 1.047 304 V CA 1.287 63.459 62.300 -0.213 0.000 1.035 304 V CB -0.442 31.106 31.823 -0.458 0.000 0.658 304 V HN 0.020 nan 8.190 nan 0.000 0.452 305 F N -0.368 119.617 119.950 0.058 0.000 2.362 305 F HA 0.513 4.988 4.527 -0.086 0.000 0.311 305 F C 1.012 176.821 175.800 0.015 0.000 1.161 305 F CA -0.933 57.083 58.000 0.027 0.000 1.085 305 F CB 0.116 39.129 39.000 0.022 0.000 1.311 305 F HN -0.169 nan 8.300 nan 0.000 0.524 306 R N 0.995 121.628 120.500 0.220 0.000 2.679 306 R HA 0.147 4.433 4.340 -0.090 0.000 0.269 306 R C -1.658 174.703 176.300 0.101 0.000 1.076 306 R CA -0.972 55.198 56.100 0.117 0.000 1.160 306 R CB -0.287 30.066 30.300 0.088 0.000 1.054 306 R HN 0.294 nan 8.270 nan 0.000 0.507 307 P HA -0.121 nan 4.420 nan 0.000 0.218 307 P C 0.398 177.722 177.300 0.039 0.000 1.148 307 P CA 1.287 64.417 63.100 0.050 0.000 0.822 307 P CB 0.287 32.008 31.700 0.035 0.000 0.784 308 R N -1.862 118.659 120.500 0.035 0.000 2.317 308 R HA 0.145 4.431 4.340 -0.090 0.000 0.208 308 R C 0.282 176.587 176.300 0.008 0.000 0.914 308 R CA 0.149 56.262 56.100 0.021 0.000 1.060 308 R CB -0.601 29.711 30.300 0.021 0.000 1.015 308 R HN 0.067 nan 8.270 nan 0.000 0.498 309 T N 3.432 117.989 114.554 0.006 0.000 2.905 309 T HA 0.021 4.317 4.350 -0.090 0.000 0.299 309 T C -2.334 172.320 174.700 -0.075 0.000 1.024 309 T CA -0.613 61.457 62.100 -0.050 0.000 1.151 309 T CB 0.571 69.391 68.868 -0.080 0.000 0.987 309 T HN -0.027 nan 8.240 nan 0.000 0.535 310 P HA 0.151 nan 4.420 nan 0.000 0.267 310 P C -1.921 175.309 177.300 -0.116 0.000 1.205 310 P CA -1.418 61.650 63.100 -0.053 0.000 0.765 310 P CB 0.195 31.911 31.700 0.027 0.000 0.828 311 P HA -0.161 nan 4.420 nan 0.000 0.218 311 P C 1.286 178.516 177.300 -0.117 0.000 1.149 311 P CA 1.218 64.267 63.100 -0.085 0.000 0.817 311 P CB 0.196 31.874 31.700 -0.036 0.000 0.785 312 E N -0.515 119.644 120.200 -0.068 0.000 2.274 312 E HA -0.033 4.263 4.350 -0.090 0.000 0.194 312 E C 1.973 178.419 176.600 -0.257 0.000 0.996 312 E CA 0.913 57.300 56.400 -0.021 0.000 0.840 312 E CB -0.951 28.820 29.700 0.119 0.000 0.772 312 E HN 0.069 nan 8.360 nan 0.000 0.491 313 A N 0.071 122.575 122.820 -0.527 0.000 1.897 313 A HA -0.095 4.171 4.320 -0.090 0.000 0.215 313 A C 2.149 179.222 177.584 -0.851 0.000 1.181 313 A CA 1.104 52.457 52.037 -1.139 0.000 0.620 313 A CB -0.480 17.866 19.000 -1.089 0.000 0.821 313 A HN 0.265 nan 8.150 nan 0.000 0.443 314 I N -0.065 120.119 120.570 -0.644 0.000 2.252 314 I HA -0.214 3.902 4.170 -0.090 0.000 0.245 314 I C 2.883 178.679 176.117 -0.535 0.000 1.102 314 I CA 1.061 62.002 61.300 -0.598 0.000 1.385 314 I CB -0.279 37.536 38.000 -0.309 0.000 1.064 314 I HN 0.304 nan 8.210 nan 0.000 0.414 315 A N 0.657 123.253 122.820 -0.374 0.000 1.933 315 A HA -0.181 4.085 4.320 -0.090 0.000 0.218 315 A C 2.245 179.621 177.584 -0.347 0.000 1.175 315 A CA 1.469 53.341 52.037 -0.275 0.000 0.628 315 A CB -0.737 18.223 19.000 -0.067 0.000 0.814 315 A HN 0.385 nan 8.150 nan 0.000 0.444 316 L N -0.451 120.440 121.223 -0.554 0.000 2.027 316 L HA -0.141 4.145 4.340 -0.090 0.000 0.206 316 L C 2.501 179.032 176.870 -0.565 0.000 1.074 316 L CA 2.149 56.483 54.840 -0.843 0.000 0.745 316 L CB -1.226 40.189 42.059 -1.073 0.000 0.898 316 L HN 0.458 nan 8.230 nan 0.000 0.433 317 C N -0.126 118.816 119.300 -0.598 0.000 2.398 317 C HA -0.223 4.183 4.460 -0.090 0.000 0.276 317 C C 3.321 177.912 174.990 -0.666 0.000 1.222 317 C CA 1.707 60.403 59.018 -0.536 0.000 1.746 317 C CB -1.173 26.240 27.740 -0.544 0.000 2.039 317 C HN 0.851 nan 8.230 nan 0.000 0.470 318 S N 0.002 115.092 115.700 -1.018 0.000 2.442 318 S HA -0.111 4.305 4.470 -0.090 0.000 0.236 318 S C 1.763 176.159 174.600 -0.339 0.000 1.007 318 S CA 1.022 58.591 58.200 -1.051 0.000 0.965 318 S CB -0.453 61.971 63.200 -1.294 0.000 0.773 318 S HN 0.639 nan 8.310 nan 0.000 0.504 319 R N 0.556 120.895 120.500 -0.270 0.000 2.280 319 R HA 0.379 4.665 4.340 -0.090 0.000 0.195 319 R C 1.865 178.135 176.300 -0.051 0.000 0.935 319 R CA 0.269 56.309 56.100 -0.101 0.000 1.033 319 R CB -0.566 29.694 30.300 -0.068 0.000 0.964 319 R HN 0.482 nan 8.270 nan 0.000 0.489 320 L N -0.021 121.143 121.223 -0.098 0.000 2.168 320 L HA 0.113 4.399 4.340 -0.090 0.000 0.203 320 L C 1.149 178.023 176.870 0.007 0.000 1.078 320 L CA 0.593 55.425 54.840 -0.013 0.000 0.780 320 L CB -0.126 41.926 42.059 -0.011 0.000 0.939 320 L HN -0.044 nan 8.230 nan 0.000 0.451 321 L N 1.384 122.552 121.223 -0.092 0.000 2.796 321 L HA 0.176 4.462 4.340 -0.090 0.000 0.235 321 L C -0.098 176.887 176.870 0.191 0.000 1.344 321 L CA -0.110 54.617 54.840 -0.187 0.000 1.245 321 L CB -0.390 41.548 42.059 -0.202 0.000 1.556 321 L HN 0.157 nan 8.230 nan 0.000 0.423 322 E N -0.428 119.953 120.200 0.302 0.000 2.231 322 E HA 0.109 4.405 4.350 -0.090 0.000 0.277 322 E C 0.202 177.039 176.600 0.396 0.000 0.999 322 E CA -0.477 56.104 56.400 0.302 0.000 0.827 322 E CB 1.539 31.380 29.700 0.235 0.000 1.101 322 E HN 0.251 nan 8.360 nan 0.000 0.393 323 Y N 1.225 121.729 120.300 0.340 0.000 2.145 323 Y HA -0.146 4.351 4.550 -0.088 0.000 0.286 323 Y C 1.424 177.396 175.900 0.121 0.000 1.145 323 Y CA 0.880 59.098 58.100 0.197 0.000 1.148 323 Y CB 0.252 38.787 38.460 0.125 0.000 0.981 323 Y HN 0.268 nan 8.280 nan 0.000 0.507 324 T N 3.080 117.804 114.554 0.285 0.000 2.750 324 T HA 0.017 4.313 4.350 -0.090 0.000 0.286 324 T C -1.780 173.018 174.700 0.164 0.000 0.911 324 T CA -1.036 61.167 62.100 0.173 0.000 1.130 324 T CB 0.743 69.695 68.868 0.139 0.000 0.873 324 T HN 0.088 nan 8.240 nan 0.000 0.536 325 P HA -0.175 nan 4.420 nan 0.000 0.216 325 P C 1.781 179.159 177.300 0.130 0.000 1.154 325 P CA 1.293 64.478 63.100 0.142 0.000 0.865 325 P CB -0.114 31.651 31.700 0.108 0.000 0.789 326 T N -4.196 110.418 114.554 0.101 0.000 3.118 326 T HA 0.192 4.487 4.350 -0.090 0.000 0.260 326 T C 1.679 176.432 174.700 0.088 0.000 1.139 326 T CA 0.725 62.875 62.100 0.084 0.000 1.085 326 T CB -0.693 68.212 68.868 0.061 0.000 0.934 326 T HN 0.013 nan 8.240 nan 0.000 0.518 327 A N 1.432 124.316 122.820 0.107 0.000 2.072 327 A HA 0.255 4.521 4.320 -0.090 0.000 0.216 327 A C 1.427 179.075 177.584 0.107 0.000 1.156 327 A CA -0.270 51.830 52.037 0.105 0.000 0.701 327 A CB -0.239 18.836 19.000 0.124 0.000 0.816 327 A HN 0.488 nan 8.150 nan 0.000 0.458 328 R N 0.031 120.609 120.500 0.130 0.000 2.643 328 R HA 0.339 4.625 4.340 -0.090 0.000 0.270 328 R C -0.471 175.882 176.300 0.090 0.000 1.061 328 R CA -0.320 55.856 56.100 0.127 0.000 1.107 328 R CB 0.292 30.702 30.300 0.184 0.000 0.999 328 R HN 0.343 nan 8.270 nan 0.000 0.460 329 L N 1.755 123.010 121.223 0.053 0.000 2.499 329 L HA 0.004 4.290 4.340 -0.090 0.000 0.281 329 L C 1.243 178.139 176.870 0.044 0.000 1.234 329 L CA 0.110 54.965 54.840 0.024 0.000 0.839 329 L CB 0.090 42.124 42.059 -0.043 0.000 1.104 329 L HN 0.759 nan 8.230 nan 0.000 0.500 330 T N -0.964 113.616 114.554 0.044 0.000 2.868 330 T HA 0.172 4.468 4.350 -0.090 0.000 0.292 330 T C -1.859 172.862 174.700 0.035 0.000 1.028 330 T CA -1.596 60.552 62.100 0.080 0.000 1.059 330 T CB 1.212 70.126 68.868 0.077 0.000 0.991 330 T HN 0.365 nan 8.240 nan 0.000 0.531 331 P HA -0.057 nan 4.420 nan 0.000 0.215 331 P C 1.656 178.960 177.300 0.006 0.000 1.153 331 P CA 0.368 63.528 63.100 0.099 0.000 0.853 331 P CB -0.039 31.777 31.700 0.193 0.000 0.788 332 L N -0.183 121.067 121.223 0.046 0.000 2.083 332 L HA -0.158 4.128 4.340 -0.090 0.000 0.209 332 L C 2.196 179.064 176.870 -0.003 0.000 1.083 332 L CA 1.899 56.756 54.840 0.029 0.000 0.752 332 L CB -1.061 41.016 42.059 0.029 0.000 0.899 332 L HN -0.084 nan 8.230 nan 0.000 0.433 333 E N -0.916 119.279 120.200 -0.009 0.000 2.051 333 E HA -0.229 4.067 4.350 -0.090 0.000 0.192 333 E C 2.222 178.821 176.600 -0.001 0.000 0.991 333 E CA 1.184 57.585 56.400 0.001 0.000 0.799 333 E CB -0.278 29.426 29.700 0.006 0.000 0.748 333 E HN 0.617 nan 8.360 nan 0.000 0.449 334 A N 0.433 123.161 122.820 -0.152 0.000 1.908 334 A HA -0.245 4.021 4.320 -0.090 0.000 0.218 334 A C 2.395 179.999 177.584 0.033 0.000 1.181 334 A CA 1.455 53.298 52.037 -0.324 0.000 0.627 334 A CB -0.960 17.229 19.000 -1.351 0.000 0.818 334 A HN 0.426 nan 8.150 nan 0.000 0.445 335 C N -1.145 118.152 119.300 -0.006 0.000 2.413 335 C HA 0.056 4.462 4.460 -0.090 0.000 0.277 335 C C 3.051 178.267 174.990 0.375 0.000 1.265 335 C CA 0.871 59.950 59.018 0.102 0.000 1.752 335 C CB -1.281 26.444 27.740 -0.026 0.000 1.998 335 C HN 0.691 nan 8.230 nan 0.000 0.489 336 A N -1.415 121.555 122.820 0.249 0.000 2.251 336 A HA 0.044 4.309 4.320 -0.090 0.000 0.209 336 A C 0.893 178.618 177.584 0.235 0.000 1.187 336 A CA 0.180 52.346 52.037 0.215 0.000 0.823 336 A CB -0.725 18.328 19.000 0.088 0.000 0.846 336 A HN 0.771 nan 8.150 nan 0.000 0.486 337 H N 0.066 119.273 119.070 0.229 0.000 2.852 337 H HA 0.128 4.629 4.556 -0.092 0.000 0.362 337 H C 1.001 176.416 175.328 0.146 0.000 1.122 337 H CA 0.825 56.962 56.048 0.149 0.000 1.419 337 H CB 1.035 30.862 29.762 0.109 0.000 1.401 337 H HN 0.234 nan 8.280 nan 0.000 0.609 338 S N 3.725 119.350 115.700 -0.125 0.000 2.399 338 S HA -0.178 4.238 4.470 -0.090 0.000 0.231 338 S C 1.788 176.462 174.600 0.123 0.000 1.022 338 S CA 0.822 59.018 58.200 -0.006 0.000 0.983 338 S CB -0.327 62.803 63.200 -0.117 0.000 0.803 338 S HN 0.632 nan 8.310 nan 0.000 0.480 339 F N 1.684 121.679 119.950 0.075 0.000 2.192 339 F HA -0.126 4.359 4.527 -0.071 0.000 0.301 339 F C 1.055 176.676 175.800 -0.299 0.000 1.079 339 F CA 1.071 58.932 58.000 -0.232 0.000 1.303 339 F CB -0.431 38.246 39.000 -0.538 0.000 1.024 339 F HN 0.179 nan 8.300 nan 0.000 0.494 340 F N 0.012 119.970 119.950 0.013 0.000 2.732 340 F HA 0.114 4.578 4.527 -0.104 0.000 0.303 340 F C 1.781 177.531 175.800 -0.084 0.000 1.110 340 F CA -0.180 57.755 58.000 -0.109 0.000 1.355 340 F CB -0.904 38.176 39.000 0.133 0.000 1.081 340 F HN -0.135 nan 8.300 nan 0.000 0.565 341 D N 0.695 121.136 120.400 0.069 0.000 2.133 341 D HA -0.223 4.363 4.640 -0.090 0.000 0.195 341 D C 2.173 178.479 176.300 0.010 0.000 0.997 341 D CA 1.233 55.261 54.000 0.047 0.000 0.840 341 D CB -0.206 40.603 40.800 0.015 0.000 0.947 341 D HN 0.360 nan 8.370 nan 0.000 0.452 342 E N 0.112 120.283 120.200 -0.048 0.000 2.130 342 E HA -0.159 4.137 4.350 -0.090 0.000 0.196 342 E C 2.057 178.631 176.600 -0.044 0.000 0.998 342 E CA 0.526 56.887 56.400 -0.066 0.000 0.806 342 E CB -0.070 29.556 29.700 -0.123 0.000 0.738 342 E HN 0.305 nan 8.360 nan 0.000 0.459 343 L N -0.196 120.997 121.223 -0.049 0.000 2.362 343 L HA -0.106 4.180 4.340 -0.090 0.000 0.219 343 L C 2.297 179.257 176.870 0.151 0.000 1.134 343 L CA 0.797 55.600 54.840 -0.061 0.000 0.807 343 L CB -0.205 41.690 42.059 -0.273 0.000 0.927 343 L HN 0.049 nan 8.230 nan 0.000 0.447 344 R N -0.989 119.607 120.500 0.160 0.000 2.308 344 R HA 0.047 4.332 4.340 -0.090 0.000 0.202 344 R C 0.389 176.785 176.300 0.161 0.000 0.898 344 R CA -0.265 55.956 56.100 0.202 0.000 1.046 344 R CB 0.211 30.565 30.300 0.091 0.000 1.026 344 R HN 0.148 nan 8.270 nan 0.000 0.512 345 D N 1.606 122.050 120.400 0.074 0.000 2.450 345 D HA -0.015 4.571 4.640 -0.090 0.000 0.247 345 D C -1.684 174.572 176.300 -0.073 0.000 1.162 345 D CA -1.486 52.512 54.000 -0.004 0.000 0.879 345 D CB 1.484 42.265 40.800 -0.032 0.000 1.163 345 D HN -0.069 nan 8.370 nan 0.000 0.472 346 P HA -0.063 nan 4.420 nan 0.000 0.222 346 P C 0.498 177.626 177.300 -0.287 0.000 1.147 346 P CA 0.778 63.506 63.100 -0.621 0.000 0.790 346 P CB 0.312 31.648 31.700 -0.606 0.000 0.780 347 N N -1.222 117.382 118.700 -0.160 0.000 2.280 347 N HA 0.024 4.710 4.740 -0.090 0.000 0.192 347 N C 0.259 175.725 175.510 -0.073 0.000 1.109 347 N CA -0.032 52.957 53.050 -0.102 0.000 0.855 347 N CB 0.213 38.650 38.487 -0.083 0.000 0.974 347 N HN 0.047 nan 8.380 nan 0.000 0.482 348 V N 2.110 121.986 119.914 -0.064 0.000 2.694 348 V HA -0.027 4.039 4.120 -0.090 0.000 0.306 348 V C -0.130 175.932 176.094 -0.053 0.000 1.054 348 V CA 0.579 62.845 62.300 -0.056 0.000 1.161 348 V CB 0.324 32.123 31.823 -0.041 0.000 0.916 348 V HN 0.078 nan 8.190 nan 0.000 0.490 349 K N 5.611 125.969 120.400 -0.070 0.000 2.512 349 K HA 0.499 4.765 4.320 -0.090 0.000 0.263 349 K C -0.973 175.571 176.600 -0.093 0.000 0.966 349 K CA -0.774 55.474 56.287 -0.064 0.000 0.851 349 K CB 2.036 34.507 32.500 -0.049 0.000 1.395 349 K HN 0.553 nan 8.250 nan 0.000 0.440 350 L N 1.791 122.968 121.223 -0.077 0.000 2.473 350 L HA 0.096 4.382 4.340 -0.090 0.000 0.268 350 L C -1.177 175.646 176.870 -0.079 0.000 1.215 350 L CA -1.423 53.361 54.840 -0.092 0.000 0.823 350 L CB -0.072 41.976 42.059 -0.018 0.000 1.099 350 L HN 0.343 nan 8.230 nan 0.000 0.483 351 P HA -0.150 nan 4.420 nan 0.000 0.218 351 P C 0.634 177.942 177.300 0.013 0.000 1.146 351 P CA 1.117 64.195 63.100 -0.036 0.000 0.813 351 P CB -0.054 31.656 31.700 0.017 0.000 0.778 352 N N -1.424 117.295 118.700 0.032 0.000 2.383 352 N HA 0.076 4.762 4.740 -0.090 0.000 0.192 352 N C 1.259 176.778 175.510 0.014 0.000 1.141 352 N CA 0.739 53.809 53.050 0.033 0.000 0.851 352 N CB -0.776 37.741 38.487 0.050 0.000 0.976 352 N HN 0.183 nan 8.380 nan 0.000 0.465 353 G N -0.120 108.680 108.800 -0.000 0.000 2.241 353 G HA2 -0.322 3.584 3.960 -0.090 0.000 0.244 353 G HA3 -0.322 3.584 3.960 -0.090 0.000 0.244 353 G C 0.225 175.122 174.900 -0.006 0.000 0.998 353 G CA 0.053 45.149 45.100 -0.006 0.000 0.621 353 G HN 0.484 nan 8.290 nan 0.000 0.519 354 R N 1.240 121.741 120.500 0.001 0.000 2.784 354 R HA 0.278 4.564 4.340 -0.090 0.000 0.266 354 R C 0.020 176.316 176.300 -0.007 0.000 1.044 354 R CA 0.026 56.127 56.100 0.002 0.000 1.151 354 R CB 0.237 30.544 30.300 0.012 0.000 1.037 354 R HN 0.324 nan 8.270 nan 0.000 0.478 355 D N 1.234 121.631 120.400 -0.004 0.000 2.382 355 D HA -0.007 4.579 4.640 -0.090 0.000 0.240 355 D C 0.250 176.540 176.300 -0.016 0.000 1.146 355 D CA 0.355 54.351 54.000 -0.006 0.000 0.897 355 D CB 0.851 41.654 40.800 0.006 0.000 1.197 355 D HN 0.507 nan 8.370 nan 0.000 0.432 356 T N -0.214 114.321 114.554 -0.031 0.000 2.791 356 T HA 0.175 4.471 4.350 -0.090 0.000 0.323 356 T C -2.001 172.662 174.700 -0.062 0.000 1.082 356 T CA -1.165 60.900 62.100 -0.059 0.000 1.084 356 T CB 0.367 69.176 68.868 -0.099 0.000 0.992 356 T HN 0.214 nan 8.240 nan 0.000 0.547 357 P HA 0.378 nan 4.420 nan 0.000 0.279 357 P C -0.406 176.807 177.300 -0.145 0.000 1.282 357 P CA -0.717 62.337 63.100 -0.078 0.000 0.788 357 P CB 0.106 31.776 31.700 -0.050 0.000 1.139 358 A N 0.684 123.417 122.820 -0.145 0.000 2.573 358 A HA 0.050 4.316 4.320 -0.090 0.000 0.250 358 A C 0.876 178.278 177.584 -0.303 0.000 1.049 358 A CA 0.591 52.506 52.037 -0.204 0.000 0.767 358 A CB -1.174 17.714 19.000 -0.186 0.000 0.965 358 A HN 0.566 nan 8.150 nan 0.000 0.514 359 L N 1.034 121.949 121.223 -0.514 0.000 3.076 359 L HA 0.254 4.540 4.340 -0.090 0.000 0.271 359 L C 0.501 176.967 176.870 -0.674 0.000 1.152 359 L CA 0.316 54.735 54.840 -0.701 0.000 0.996 359 L CB 0.332 41.597 42.059 -1.323 0.000 1.453 359 L HN 0.810 nan 8.230 nan 0.000 0.571 360 F N -0.844 119.096 119.950 -0.016 0.000 2.798 360 F HA 0.179 4.664 4.527 -0.070 0.000 0.328 360 F C 1.054 176.890 175.800 0.061 0.000 1.098 360 F CA -0.712 57.355 58.000 0.112 0.000 1.172 360 F CB 0.270 39.337 39.000 0.112 0.000 1.072 360 F HN 0.053 nan 8.300 nan 0.000 0.555 361 N N 1.675 120.362 118.700 -0.021 0.000 3.210 361 N HA -0.056 4.630 4.740 -0.090 0.000 0.314 361 N C -0.765 174.706 175.510 -0.066 0.000 1.291 361 N CA 0.032 53.068 53.050 -0.024 0.000 1.202 361 N CB -1.117 37.316 38.487 -0.089 0.000 1.475 361 N HN 0.100 nan 8.380 nan 0.000 0.554 362 F N 0.938 120.938 119.950 0.083 0.000 2.467 362 F HA 0.134 4.608 4.527 -0.087 0.000 0.362 362 F C 1.742 177.592 175.800 0.083 0.000 1.090 362 F CA -0.379 57.678 58.000 0.095 0.000 1.202 362 F CB 0.669 39.736 39.000 0.112 0.000 1.113 362 F HN 0.101 nan 8.300 nan 0.000 0.541 363 T N -0.950 113.766 114.554 0.270 0.000 2.824 363 T HA 0.121 4.416 4.350 -0.090 0.000 0.277 363 T C 1.203 176.023 174.700 0.201 0.000 0.975 363 T CA -0.637 61.585 62.100 0.205 0.000 0.966 363 T CB 1.215 70.204 68.868 0.202 0.000 1.054 363 T HN 0.564 nan 8.240 nan 0.000 0.533 364 T N 0.039 114.672 114.554 0.133 0.000 2.821 364 T HA -0.115 4.181 4.350 -0.090 0.000 0.267 364 T C 2.035 176.776 174.700 0.068 0.000 1.046 364 T CA 1.667 63.819 62.100 0.086 0.000 1.139 364 T CB -0.474 68.427 68.868 0.055 0.000 0.871 364 T HN 0.748 nan 8.240 nan 0.000 0.454 365 Q N 1.392 121.237 119.800 0.074 0.000 2.030 365 Q HA -0.125 4.161 4.340 -0.090 0.000 0.204 365 Q C 2.093 178.103 176.000 0.016 0.000 0.986 365 Q CA 2.039 57.831 55.803 -0.019 0.000 0.843 365 Q CB -0.335 28.392 28.738 -0.018 0.000 0.904 365 Q HN 0.588 nan 8.270 nan 0.000 0.420 366 E N -0.705 119.626 120.200 0.218 0.000 2.118 366 E HA -0.157 4.139 4.350 -0.090 0.000 0.195 366 E C 1.702 178.424 176.600 0.203 0.000 0.992 366 E CA 1.148 57.732 56.400 0.306 0.000 0.804 366 E CB -0.085 29.920 29.700 0.507 0.000 0.741 366 E HN 0.439 nan 8.360 nan 0.000 0.458 367 L N 0.546 121.860 121.223 0.152 0.000 2.492 367 L HA -0.049 4.237 4.340 -0.090 0.000 0.223 367 L C 2.417 179.292 176.870 0.009 0.000 1.132 367 L CA 0.552 55.421 54.840 0.048 0.000 0.850 367 L CB -0.166 41.903 42.059 0.017 0.000 0.966 367 L HN 0.171 nan 8.230 nan 0.000 0.454 368 S N -0.508 115.193 115.700 0.002 0.000 2.420 368 S HA -0.243 4.173 4.470 -0.090 0.000 0.237 368 S C 2.142 176.729 174.600 -0.021 0.000 1.023 368 S CA 1.520 59.705 58.200 -0.025 0.000 0.991 368 S CB -0.606 62.554 63.200 -0.066 0.000 0.792 368 S HN 0.581 nan 8.310 nan 0.000 0.488 369 S N 1.242 116.937 115.700 -0.009 0.000 2.428 369 S HA 0.056 4.472 4.470 -0.090 0.000 0.230 369 S C 0.759 175.358 174.600 -0.002 0.000 1.014 369 S CA 0.646 58.847 58.200 0.001 0.000 0.957 369 S CB -0.604 62.611 63.200 0.025 0.000 0.784 369 S HN 0.727 nan 8.310 nan 0.000 0.499 370 N N 0.584 119.278 118.700 -0.011 0.000 2.732 370 N HA 0.315 5.001 4.740 -0.090 0.000 0.230 370 N C -2.793 172.694 175.510 -0.038 0.000 1.487 370 N CA -1.112 51.926 53.050 -0.020 0.000 0.765 370 N CB 1.143 39.620 38.487 -0.017 0.000 1.384 370 N HN -0.018 nan 8.380 nan 0.000 0.530 371 P HA -0.103 nan 4.420 nan 0.000 0.216 371 P C -1.583 175.687 177.300 -0.050 0.000 1.153 371 P CA 1.213 64.289 63.100 -0.039 0.000 0.858 371 P CB -0.435 31.252 31.700 -0.022 0.000 0.789 372 P HA -0.110 nan 4.420 nan 0.000 0.221 372 P C 1.347 178.613 177.300 -0.057 0.000 1.145 372 P CA 0.986 64.061 63.100 -0.041 0.000 0.795 372 P CB -0.573 31.109 31.700 -0.030 0.000 0.775 373 L N -1.288 119.892 121.223 -0.072 0.000 2.353 373 L HA -0.150 4.136 4.340 -0.090 0.000 0.220 373 L C 2.259 179.045 176.870 -0.141 0.000 1.133 373 L CA 0.894 55.678 54.840 -0.093 0.000 0.798 373 L CB -0.847 41.153 42.059 -0.097 0.000 0.922 373 L HN 0.004 nan 8.230 nan 0.000 0.445 374 A N -0.285 122.443 122.820 -0.153 0.000 2.024 374 A HA -0.209 4.057 4.320 -0.090 0.000 0.220 374 A C 2.300 179.819 177.584 -0.108 0.000 1.164 374 A CA 2.232 54.170 52.037 -0.165 0.000 0.643 374 A CB -0.680 18.255 19.000 -0.108 0.000 0.806 374 A HN 0.406 nan 8.150 nan 0.000 0.451 375 T N 0.058 114.564 114.554 -0.080 0.000 2.821 375 T HA -0.047 4.249 4.350 -0.090 0.000 0.267 375 T C 1.760 176.423 174.700 -0.063 0.000 1.046 375 T CA 1.486 63.548 62.100 -0.063 0.000 1.139 375 T CB -0.295 68.545 68.868 -0.047 0.000 0.871 375 T HN 0.486 nan 8.240 nan 0.000 0.454 376 I N 0.392 120.928 120.570 -0.057 0.000 2.296 376 I HA -0.014 4.102 4.170 -0.090 0.000 0.242 376 I C 2.248 178.354 176.117 -0.017 0.000 1.087 376 I CA 0.863 62.144 61.300 -0.031 0.000 1.393 376 I CB -0.352 37.642 38.000 -0.009 0.000 1.093 376 I HN 0.142 nan 8.210 nan 0.000 0.421 377 L N 0.868 122.069 121.223 -0.038 0.000 2.012 377 L HA -0.125 4.161 4.340 -0.090 0.000 0.210 377 L C 0.913 177.846 176.870 0.106 0.000 1.073 377 L CA 1.267 56.132 54.840 0.041 0.000 0.748 377 L CB -0.336 41.539 42.059 -0.306 0.000 0.891 377 L HN 0.167 nan 8.230 nan 0.000 0.431 378 I N 1.540 122.089 120.570 -0.036 0.000 2.287 378 I HA 0.191 4.306 4.170 -0.090 0.000 0.290 378 I C -2.075 173.876 176.117 -0.276 0.000 1.069 378 I CA -2.000 59.221 61.300 -0.132 0.000 1.237 378 I CB 0.682 38.672 38.000 -0.016 0.000 1.418 378 I HN -0.122 nan 8.210 nan 0.000 0.481 379 P HA 0.180 nan 4.420 nan 0.000 0.272 379 P C -2.218 174.870 177.300 -0.352 0.000 1.230 379 P CA -1.454 61.408 63.100 -0.397 0.000 0.788 379 P CB 0.289 31.695 31.700 -0.490 0.000 0.949 380 P HA -0.236 nan 4.420 nan 0.000 0.216 380 P C 1.633 178.866 177.300 -0.112 0.000 1.157 380 P CA 1.839 64.876 63.100 -0.104 0.000 0.880 380 P CB -0.668 31.013 31.700 -0.031 0.000 0.791 381 H N -1.056 117.952 119.070 -0.104 0.000 2.456 381 H HA 0.087 4.584 4.556 -0.098 0.000 0.296 381 H C 1.551 176.837 175.328 -0.070 0.000 1.079 381 H CA 1.471 57.473 56.048 -0.076 0.000 1.322 381 H CB -0.727 28.994 29.762 -0.067 0.000 1.388 381 H HN 0.052 nan 8.280 nan 0.000 0.538 382 A N 1.712 124.122 122.820 -0.684 0.000 2.016 382 A HA 0.043 4.309 4.320 -0.090 0.000 0.217 382 A C 1.844 179.337 177.584 -0.151 0.000 1.162 382 A CA -0.173 51.613 52.037 -0.418 0.000 0.662 382 A CB -0.251 18.362 19.000 -0.644 0.000 0.812 382 A HN 0.286 nan 8.150 nan 0.000 0.450 383 R N 0.000 120.413 120.500 -0.145 0.000 2.786 383 R HA 0.000 4.286 4.340 -0.090 0.000 0.208 383 R CA 0.000 56.064 56.100 -0.061 0.000 0.921 383 R CB 0.000 30.264 30.300 -0.061 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535