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 2v68_1_F DATA FIRST_RESID 9 DATA SEQUENCE AGAGFKAGVK DYRLTYYTPD YVVRDTDILA AFRMTPQPGV PPEECGAAVA DATA SEQUENCE AESSTGTWTT VWTDGLTSLD RYKGRCYDIE PVPGEDNQYI AYVAYXIDLF DATA SEQUENCE EEGSVTNMFT SIVGNVFGFK ALRALRLEDL RIPPAYVKTF VGXPHGIQVE DATA SEQUENCE RDKLNKYGRG LLGCTIKPKL GLSAKNYGRA VYECLRGGLD FTXDDENVNS DATA SEQUENCE QPFMRWRDRF LFVAEAIYKA QAETGEVKGH YLNATAGTCE EMMKRAVXAK DATA SEQUENCE ELGVPIIMHD YLTGGFTANT SLAIYCRDNG LLLHIHRAMH AVIDRQRNHG DATA SEQUENCE IHFRVLAKAL RMSGGDHLHS GTAVGKLEGE REVILGFVDL MRDDYVEKDR DATA SEQUENCE SRGIYFTQDW XSMPGVMPVA SGGIHVWHMP ALVEIFGDDA CLQFGGGTLG DATA SEQUENCE HPWGNAPGAA ANRVALEACT QARNEGRDLA REGGDVIRSA CKWSPELAAA DATA SEQUENCE CEVWKEIKFE FDTIDKL 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.587 177.584 0.005 0.000 1.274 9 A CA 0.000 52.040 52.037 0.004 0.000 0.836 9 A CB 0.000 19.002 19.000 0.004 0.000 0.831 10 G N 0.074 108.880 108.800 0.010 0.000 2.531 10 G HA2 0.702 4.662 3.960 0.000 0.000 0.253 10 G HA3 0.702 4.662 3.960 0.000 0.000 0.253 10 G C 0.556 175.466 174.900 0.015 0.000 1.439 10 G CA 0.063 45.170 45.100 0.011 0.000 1.056 10 G HN 2.149 nan 8.290 nan 0.000 0.555 11 A N -0.387 122.444 122.820 0.018 0.000 2.438 11 A HA 0.587 4.907 4.320 0.000 0.000 0.280 11 A C 0.819 178.432 177.584 0.048 0.000 1.160 11 A CA 0.471 52.524 52.037 0.026 0.000 0.821 11 A CB -0.446 18.567 19.000 0.022 0.000 1.101 11 A HN 1.136 nan 8.150 nan 0.000 0.515 12 G N 0.754 109.587 108.800 0.056 0.000 2.857 12 G HA2 0.522 4.482 3.960 0.000 0.000 0.217 12 G HA3 0.522 4.482 3.960 0.000 0.000 0.217 12 G C -0.632 174.366 174.900 0.164 0.000 1.357 12 G CA -0.637 44.523 45.100 0.100 0.000 1.033 12 G HN 0.700 nan 8.290 nan 0.000 0.571 13 F N 1.195 121.169 119.950 0.040 0.000 2.411 13 F HA 0.587 5.114 4.527 0.000 0.000 0.355 13 F C 0.137 175.954 175.800 0.028 0.000 1.117 13 F CA -1.143 56.891 58.000 0.056 0.000 1.139 13 F CB 1.202 40.269 39.000 0.111 0.000 1.120 13 F HN 0.055 nan 8.300 nan 0.000 0.493 14 K N 6.064 126.181 120.400 -0.471 0.000 2.425 14 K HA 0.577 4.897 4.320 0.000 0.000 0.259 14 K C -0.714 175.425 176.600 -0.767 0.000 0.978 14 K CA -0.552 55.384 56.287 -0.585 0.000 0.883 14 K CB 1.339 33.695 32.500 -0.241 0.000 1.110 14 K HN 0.838 nan 8.250 nan 0.000 0.436 15 A N 2.323 124.546 122.820 -0.994 0.000 2.483 15 A HA 0.578 4.898 4.320 0.000 0.000 0.238 15 A C 0.507 177.957 177.584 -0.225 0.000 1.070 15 A CA 0.947 52.682 52.037 -0.504 0.000 0.770 15 A CB 0.055 18.884 19.000 -0.286 0.000 1.008 15 A HN 0.925 nan 8.150 nan 0.000 0.497 16 G N -0.870 107.853 108.800 -0.129 0.000 2.355 16 G HA2 0.331 4.291 3.960 0.000 0.000 0.619 16 G HA3 0.331 4.291 3.960 0.000 0.000 0.619 16 G C -0.963 173.870 174.900 -0.112 0.000 1.337 16 G CA -0.440 44.600 45.100 -0.100 0.000 0.993 16 G HN 1.426 nan 8.290 nan 0.000 0.599 17 V N 1.578 121.452 119.914 -0.068 0.000 2.498 17 V HA 0.621 4.741 4.120 0.000 0.000 0.279 17 V C 0.697 176.755 176.094 -0.060 0.000 1.048 17 V CA 0.513 62.776 62.300 -0.061 0.000 0.967 17 V CB 1.051 32.908 31.823 0.057 0.000 0.988 17 V HN 1.029 nan 8.190 nan 0.000 0.473 18 K N 2.040 122.383 120.400 -0.095 0.000 2.433 18 K HA 0.619 4.939 4.320 0.000 0.000 0.252 18 K C -1.298 175.236 176.600 -0.110 0.000 1.015 18 K CA -1.086 55.157 56.287 -0.072 0.000 0.860 18 K CB 1.640 34.110 32.500 -0.049 0.000 1.359 18 K HN 0.320 nan 8.250 nan 0.000 0.452 19 D N 1.036 121.408 120.400 -0.047 0.000 2.488 19 D HA 0.003 4.643 4.640 0.000 0.000 0.238 19 D C 0.547 176.863 176.300 0.027 0.000 1.138 19 D CA 0.281 54.274 54.000 -0.011 0.000 0.873 19 D CB 0.201 41.022 40.800 0.036 0.000 1.183 19 D HN 0.450 nan 8.370 nan 0.000 0.458 20 Y N 1.547 121.898 120.300 0.085 0.000 2.224 20 Y HA -0.213 4.337 4.550 0.000 0.000 0.289 20 Y C 2.414 178.432 175.900 0.197 0.000 1.146 20 Y CA 1.233 59.420 58.100 0.145 0.000 1.182 20 Y CB -0.232 38.246 38.460 0.029 0.000 0.983 20 Y HN 0.466 nan 8.280 nan 0.000 0.524 21 R N 0.537 121.198 120.500 0.269 0.000 2.200 21 R HA -0.160 4.180 4.340 0.000 0.000 0.234 21 R C 1.658 178.074 176.300 0.194 0.000 1.127 21 R CA 1.690 57.922 56.100 0.220 0.000 0.989 21 R CB -1.126 29.242 30.300 0.112 0.000 0.869 21 R HN 0.368 nan 8.270 nan 0.000 0.459 22 L N 0.773 122.077 121.223 0.135 0.000 2.265 22 L HA -0.072 4.268 4.340 0.000 0.000 0.215 22 L C 1.445 178.326 176.870 0.020 0.000 1.117 22 L CA 1.476 56.358 54.840 0.070 0.000 0.782 22 L CB -0.169 41.914 42.059 0.041 0.000 0.914 22 L HN 0.342 nan 8.230 nan 0.000 0.441 23 T N -3.382 111.178 114.554 0.009 0.000 3.019 23 T HA 0.055 4.405 4.350 0.000 0.000 0.247 23 T C 1.028 175.510 174.700 -0.363 0.000 0.992 23 T CA 0.185 62.141 62.100 -0.240 0.000 1.036 23 T CB 0.126 68.737 68.868 -0.427 0.000 1.063 23 T HN 0.103 nan 8.240 nan 0.000 0.476 24 Y N -0.313 120.029 120.300 0.069 0.000 2.444 24 Y HA 0.420 4.970 4.550 0.000 0.000 0.249 24 Y C 0.090 176.040 175.900 0.084 0.000 1.134 24 Y CA -1.146 56.979 58.100 0.041 0.000 1.261 24 Y CB 0.438 38.920 38.460 0.037 0.000 1.143 24 Y HN 0.170 nan 8.280 nan 0.000 0.523 25 Y N 2.334 122.683 120.300 0.082 0.000 2.404 25 Y HA 0.390 4.940 4.550 0.000 0.000 0.344 25 Y C 0.064 175.982 175.900 0.030 0.000 0.970 25 Y CA -1.377 56.749 58.100 0.044 0.000 1.180 25 Y CB 0.626 39.106 38.460 0.033 0.000 1.138 25 Y HN 0.029 nan 8.280 nan 0.000 0.510 26 T N 5.649 120.019 114.554 -0.307 0.000 3.317 26 T HA 0.275 4.625 4.350 0.000 0.000 0.361 26 T C -2.360 172.190 174.700 -0.250 0.000 1.499 26 T CA -1.785 60.169 62.100 -0.244 0.000 1.529 26 T CB 1.058 69.860 68.868 -0.109 0.000 0.997 26 T HN 0.456 nan 8.240 nan 0.000 0.624 27 P HA 0.076 nan 4.420 nan 0.000 0.230 27 P C 0.184 177.448 177.300 -0.061 0.000 1.158 27 P CA 0.687 63.600 63.100 -0.311 0.000 0.769 27 P CB 0.258 31.710 31.700 -0.413 0.000 0.807 28 D N -2.054 118.321 120.400 -0.042 0.000 2.398 28 D HA 0.016 4.656 4.640 0.000 0.000 0.210 28 D C 0.350 176.668 176.300 0.030 0.000 1.094 28 D CA -0.375 53.623 54.000 -0.004 0.000 0.839 28 D CB -0.452 40.336 40.800 -0.020 0.000 0.963 28 D HN 0.170 nan 8.370 nan 0.000 0.506 29 Y N 1.924 122.188 120.300 -0.059 0.000 2.620 29 Y HA 0.108 4.658 4.550 0.000 0.000 0.330 29 Y C -0.135 175.697 175.900 -0.114 0.000 1.186 29 Y CA -0.150 57.904 58.100 -0.077 0.000 1.467 29 Y CB 0.581 39.004 38.460 -0.062 0.000 1.262 29 Y HN -0.333 nan 8.280 nan 0.000 0.550 30 V N 8.721 128.196 119.914 -0.732 0.000 2.348 30 V HA 0.182 4.302 4.120 0.000 0.000 0.270 30 V C -0.225 175.245 176.094 -1.039 0.000 1.037 30 V CA -0.773 61.132 62.300 -0.660 0.000 0.872 30 V CB 0.570 32.161 31.823 -0.386 0.000 1.002 30 V HN 0.745 nan 8.190 nan 0.000 0.464 31 V N 4.398 123.832 119.914 -0.799 0.000 2.763 31 V HA 0.336 4.456 4.120 0.000 0.000 0.306 31 V C 0.480 176.354 176.094 -0.367 0.000 1.059 31 V CA -0.411 61.525 62.300 -0.607 0.000 1.138 31 V CB 0.042 31.576 31.823 -0.481 0.000 0.940 31 V HN 0.847 nan 8.190 nan 0.000 0.489 32 R N 2.863 123.237 120.500 -0.210 0.000 2.500 32 R HA 0.350 4.690 4.340 0.000 0.000 0.275 32 R C 0.255 176.506 176.300 -0.082 0.000 1.051 32 R CA -0.580 55.449 56.100 -0.119 0.000 1.088 32 R CB 0.618 30.892 30.300 -0.043 0.000 1.063 32 R HN 0.746 nan 8.270 nan 0.000 0.511 33 D N 0.498 120.861 120.400 -0.063 0.000 2.371 33 D HA -0.089 4.552 4.640 0.000 0.000 0.221 33 D C 1.364 177.647 176.300 -0.028 0.000 0.986 33 D CA 1.311 55.283 54.000 -0.046 0.000 0.899 33 D CB 0.157 40.938 40.800 -0.031 0.000 0.902 33 D HN 0.643 nan 8.370 nan 0.000 0.530 34 T N -2.862 111.686 114.554 -0.011 0.000 3.040 34 T HA 0.042 4.392 4.350 0.000 0.000 0.250 34 T C 0.492 175.203 174.700 0.018 0.000 1.058 34 T CA -0.529 61.579 62.100 0.014 0.000 0.988 34 T CB 0.411 69.301 68.868 0.036 0.000 0.993 34 T HN -0.251 nan 8.240 nan 0.000 0.519 35 D N 1.871 122.278 120.400 0.011 0.000 2.414 35 D HA 0.306 4.946 4.640 0.000 0.000 0.242 35 D C -0.075 176.215 176.300 -0.017 0.000 1.129 35 D CA -0.352 53.673 54.000 0.042 0.000 0.885 35 D CB 0.669 41.505 40.800 0.060 0.000 1.198 35 D HN 0.205 nan 8.370 nan 0.000 0.437 36 I N 2.108 122.685 120.570 0.011 0.000 2.441 36 I HA 0.122 4.292 4.170 0.000 0.000 0.287 36 I C 0.154 176.306 176.117 0.058 0.000 1.049 36 I CA -0.036 61.210 61.300 -0.089 0.000 1.381 36 I CB 0.406 38.208 38.000 -0.329 0.000 1.409 36 I HN 0.063 nan 8.210 nan 0.000 0.523 37 L N 5.942 127.075 121.223 -0.150 0.000 2.346 37 L HA 0.902 5.242 4.340 0.000 0.000 0.274 37 L C -0.213 176.557 176.870 -0.167 0.000 1.007 37 L CA -0.840 53.915 54.840 -0.141 0.000 0.818 37 L CB 1.678 43.464 42.059 -0.455 0.000 1.284 37 L HN 0.653 nan 8.230 nan 0.000 0.424 38 A N 1.813 124.729 122.820 0.159 0.000 2.356 38 A HA 0.866 5.186 4.320 0.000 0.000 0.310 38 A C -0.629 177.023 177.584 0.114 0.000 1.075 38 A CA -0.535 51.538 52.037 0.061 0.000 0.746 38 A CB 1.676 20.655 19.000 -0.035 0.000 1.221 38 A HN 0.760 nan 8.150 nan 0.000 0.443 39 A N 2.108 124.902 122.820 -0.043 0.000 2.273 39 A HA 0.696 5.016 4.320 0.000 0.000 0.320 39 A C -1.107 176.146 177.584 -0.552 0.000 1.358 39 A CA -0.260 51.530 52.037 -0.412 0.000 0.910 39 A CB -0.343 18.269 19.000 -0.647 0.000 1.159 39 A HN 0.612 nan 8.150 nan 0.000 0.526 40 F N 1.702 121.466 119.950 -0.310 0.000 2.404 40 F HA 0.413 4.940 4.527 0.000 0.000 0.354 40 F C 1.015 176.673 175.800 -0.238 0.000 1.122 40 F CA -0.271 57.578 58.000 -0.251 0.000 1.080 40 F CB 1.414 40.275 39.000 -0.231 0.000 1.131 40 F HN 0.596 nan 8.300 nan 0.000 0.471 41 R N 5.495 125.984 120.500 -0.019 0.000 2.242 41 R HA 0.400 4.740 4.340 0.000 0.000 0.334 41 R C -0.837 175.474 176.300 0.017 0.000 1.071 41 R CA -0.173 55.926 56.100 -0.001 0.000 0.922 41 R CB 0.431 30.732 30.300 0.002 0.000 1.023 41 R HN 0.835 nan 8.270 nan 0.000 0.458 42 M N 3.985 123.606 119.600 0.035 0.000 2.253 42 M HA 0.289 4.769 4.480 0.000 0.000 0.314 42 M C -1.353 174.999 176.300 0.086 0.000 1.019 42 M CA -0.316 54.992 55.300 0.013 0.000 0.932 42 M CB 2.285 34.870 32.600 -0.025 0.000 1.606 42 M HN 0.444 nan 8.290 nan 0.000 0.430 43 T N 6.242 120.830 114.554 0.057 0.000 3.053 43 T HA 0.461 4.811 4.350 0.000 0.000 0.363 43 T C -2.665 172.074 174.700 0.064 0.000 1.239 43 T CA -1.145 61.005 62.100 0.082 0.000 1.071 43 T CB 0.600 69.507 68.868 0.065 0.000 1.089 43 T HN 0.434 nan 8.240 nan 0.000 0.527 44 P HA 0.156 nan 4.420 nan 0.000 0.272 44 P C 0.146 177.470 177.300 0.040 0.000 1.223 44 P CA -0.612 62.506 63.100 0.029 0.000 0.784 44 P CB 0.584 32.285 31.700 0.002 0.000 0.923 45 Q N 2.268 122.084 119.800 0.025 0.000 2.421 45 Q HA 0.129 4.469 4.340 0.000 0.000 0.255 45 Q C -1.882 174.134 176.000 0.026 0.000 1.013 45 Q CA -1.253 54.567 55.803 0.028 0.000 0.895 45 Q CB -0.655 28.099 28.738 0.026 0.000 1.271 45 Q HN 0.366 nan 8.270 nan 0.000 0.460 46 P HA -0.076 nan 4.420 nan 0.000 0.262 46 P C 0.508 177.818 177.300 0.017 0.000 1.182 46 P CA 1.006 64.121 63.100 0.024 0.000 0.761 46 P CB 0.209 31.921 31.700 0.021 0.000 0.795 47 G N 1.546 110.355 108.800 0.014 0.000 2.176 47 G HA2 -0.196 3.764 3.960 0.000 0.000 0.253 47 G HA3 -0.196 3.764 3.960 0.000 0.000 0.253 47 G C -0.108 174.792 174.900 0.000 0.000 0.979 47 G CA -0.106 44.998 45.100 0.007 0.000 0.641 47 G HN 0.541 nan 8.290 nan 0.000 0.530 48 V N 2.328 122.239 119.914 -0.006 0.000 2.328 48 V HA 0.459 4.579 4.120 0.000 0.000 0.278 48 V C -1.573 174.482 176.094 -0.065 0.000 1.021 48 V CA -1.640 60.646 62.300 -0.023 0.000 0.838 48 V CB 1.465 33.279 31.823 -0.015 0.000 0.999 48 V HN 0.131 nan 8.190 nan 0.000 0.447 49 P HA 0.188 nan 4.420 nan 0.000 0.269 49 P C -2.087 175.063 177.300 -0.250 0.000 1.209 49 P CA -1.286 61.724 63.100 -0.151 0.000 0.776 49 P CB 0.212 31.832 31.700 -0.135 0.000 0.876 50 P HA -0.191 nan 4.420 nan 0.000 0.216 50 P C 1.049 178.071 177.300 -0.463 0.000 1.150 50 P CA 1.529 64.276 63.100 -0.589 0.000 0.843 50 P CB 0.057 31.145 31.700 -1.021 0.000 0.787 51 E N -0.542 119.365 120.200 -0.489 0.000 2.072 51 E HA -0.199 4.151 4.350 0.000 0.000 0.191 51 E C 2.021 178.372 176.600 -0.416 0.000 0.985 51 E CA 1.077 57.063 56.400 -0.689 0.000 0.801 51 E CB -0.646 28.526 29.700 -0.879 0.000 0.750 51 E HN 0.251 nan 8.360 nan 0.000 0.452 52 E N -0.025 120.026 120.200 -0.249 0.000 2.152 52 E HA -0.123 4.227 4.350 0.000 0.000 0.192 52 E C 1.829 178.351 176.600 -0.130 0.000 0.983 52 E CA 0.848 57.185 56.400 -0.104 0.000 0.818 52 E CB -0.454 29.223 29.700 -0.038 0.000 0.758 52 E HN 0.299 nan 8.360 nan 0.000 0.467 53 C N -0.538 118.646 119.300 -0.193 0.000 2.466 53 C HA 0.150 4.610 4.460 0.000 0.000 0.278 53 C C 2.644 177.457 174.990 -0.295 0.000 1.288 53 C CA 1.203 60.086 59.018 -0.226 0.000 1.722 53 C CB -1.313 26.309 27.740 -0.197 0.000 2.017 53 C HN 0.620 nan 8.230 nan 0.000 0.488 54 G N 0.065 108.705 108.800 -0.268 0.000 2.418 54 G HA2 -0.037 3.923 3.960 0.000 0.000 0.217 54 G HA3 -0.037 3.923 3.960 0.000 0.000 0.217 54 G C 1.963 176.741 174.900 -0.204 0.000 1.158 54 G CA 1.048 46.009 45.100 -0.231 0.000 0.771 54 G HN 0.703 nan 8.290 nan 0.000 0.545 55 A N 1.136 123.875 122.820 -0.136 0.000 1.933 55 A HA 0.272 4.592 4.320 0.000 0.000 0.218 55 A C 2.802 180.192 177.584 -0.324 0.000 1.175 55 A CA 2.190 54.199 52.037 -0.047 0.000 0.628 55 A CB -0.727 18.355 19.000 0.137 0.000 0.814 55 A HN 0.760 nan 8.150 nan 0.000 0.444 56 A N -0.483 122.009 122.820 -0.546 0.000 1.877 56 A HA -0.022 4.298 4.320 0.000 0.000 0.216 56 A C 2.235 179.210 177.584 -1.015 0.000 1.186 56 A CA 1.838 53.168 52.037 -1.180 0.000 0.620 56 A CB -0.991 17.435 19.000 -0.955 0.000 0.822 56 A HN 0.395 nan 8.150 nan 0.000 0.443 57 V N -0.109 119.356 119.914 -0.748 0.000 2.295 57 V HA -0.266 3.854 4.120 0.000 0.000 0.246 57 V C 3.069 178.847 176.094 -0.527 0.000 1.049 57 V CA 2.048 63.918 62.300 -0.717 0.000 1.024 57 V CB -1.297 30.042 31.823 -0.806 0.000 0.648 57 V HN 0.628 nan 8.190 nan 0.000 0.447 58 A N -0.088 122.491 122.820 -0.402 0.000 1.877 58 A HA -0.121 4.199 4.320 0.000 0.000 0.216 58 A C 2.427 179.812 177.584 -0.331 0.000 1.186 58 A CA 2.201 54.086 52.037 -0.254 0.000 0.620 58 A CB -0.830 18.099 19.000 -0.117 0.000 0.822 58 A HN 0.574 nan 8.150 nan 0.000 0.443 59 A N -0.542 121.872 122.820 -0.678 0.000 1.877 59 A HA -0.128 4.192 4.320 0.000 0.000 0.216 59 A C 1.829 179.088 177.584 -0.542 0.000 1.186 59 A CA 1.549 52.913 52.037 -1.121 0.000 0.620 59 A CB -0.371 17.797 19.000 -1.386 0.000 0.822 59 A HN 0.473 nan 8.150 nan 0.000 0.443 60 E N 0.214 120.113 120.200 -0.501 0.000 2.489 60 E HA -0.003 4.347 4.350 0.000 0.000 0.193 60 E C 1.094 177.616 176.600 -0.130 0.000 1.057 60 E CA 0.770 57.005 56.400 -0.276 0.000 0.866 60 E CB 0.016 29.463 29.700 -0.421 0.000 0.916 60 E HN 0.696 nan 8.360 nan 0.000 0.500 61 S N -1.043 114.595 115.700 -0.103 0.000 2.593 61 S HA 0.152 4.622 4.470 0.000 0.000 0.236 61 S C 1.258 175.937 174.600 0.130 0.000 0.991 61 S CA 0.204 58.435 58.200 0.052 0.000 0.963 61 S CB 0.342 63.630 63.200 0.146 0.000 0.865 61 S HN 0.125 nan 8.310 nan 0.000 0.488 62 S N 1.298 117.035 115.700 0.061 0.000 4.567 62 S HA 0.174 4.645 4.470 0.000 0.000 0.167 62 S C 1.281 175.905 174.600 0.040 0.000 1.007 62 S CA 0.600 58.856 58.200 0.093 0.000 1.212 62 S CB -0.179 63.135 63.200 0.190 0.000 1.741 62 S HN 0.567 nan 8.310 nan 0.000 0.689 63 T N -1.015 113.580 114.554 0.067 0.000 3.009 63 T HA 0.483 4.833 4.350 0.000 0.000 0.267 63 T C 0.740 175.492 174.700 0.087 0.000 0.942 63 T CA 0.396 62.549 62.100 0.088 0.000 0.883 63 T CB 0.246 69.219 68.868 0.175 0.000 1.192 63 T HN 0.749 nan 8.240 nan 0.000 0.524 64 G N 0.329 109.138 108.800 0.015 0.000 2.410 64 G HA2 0.568 4.528 3.960 0.000 0.000 0.330 64 G HA3 0.568 4.528 3.960 0.000 0.000 0.330 64 G C -0.820 174.129 174.900 0.083 0.000 1.142 64 G CA -0.273 44.851 45.100 0.041 0.000 0.902 64 G HN 0.256 nan 8.290 nan 0.000 0.491 65 T N -0.621 114.011 114.554 0.129 0.000 2.676 65 T HA 0.441 4.791 4.350 0.000 0.000 0.269 65 T C 0.714 175.538 174.700 0.207 0.000 0.952 65 T CA -0.525 61.700 62.100 0.208 0.000 1.040 65 T CB 0.784 69.736 68.868 0.140 0.000 1.352 65 T HN 0.672 nan 8.240 nan 0.000 0.554 66 W N 0.583 121.966 121.300 0.138 0.000 2.770 66 W HA 0.318 4.978 4.660 0.000 0.000 0.256 66 W C 0.302 176.787 176.519 -0.056 0.000 1.291 66 W CA 0.278 57.661 57.345 0.063 0.000 1.396 66 W CB -0.935 28.596 29.460 0.117 0.000 1.114 66 W HN 0.527 nan 8.180 nan 0.000 0.637 67 T N 0.902 115.007 114.554 -0.748 0.000 2.864 67 T HA 0.340 4.690 4.350 0.000 0.000 0.299 67 T C -0.516 173.947 174.700 -0.396 0.000 1.166 67 T CA -0.294 61.372 62.100 -0.723 0.000 1.007 67 T CB 1.897 69.952 68.868 -1.356 0.000 1.219 67 T HN -0.224 nan 8.240 nan 0.000 0.506 68 T N 2.568 117.003 114.554 -0.199 0.000 2.870 68 T HA 0.466 4.816 4.350 0.000 0.000 0.300 68 T C 0.168 174.935 174.700 0.110 0.000 0.989 68 T CA -0.384 61.711 62.100 -0.007 0.000 1.139 68 T CB 0.204 69.109 68.868 0.063 0.000 0.920 68 T HN 0.658 nan 8.240 nan 0.000 0.537 69 V N 3.157 123.090 119.914 0.032 0.000 2.513 69 V HA 0.475 4.595 4.120 0.000 0.000 0.299 69 V C 1.170 177.102 176.094 -0.270 0.000 1.035 69 V CA -1.147 61.076 62.300 -0.129 0.000 0.889 69 V CB 1.271 32.938 31.823 -0.260 0.000 0.988 69 V HN 1.048 nan 8.190 nan 0.000 0.440 70 W N 2.632 123.473 121.300 -0.765 0.000 2.425 70 W HA -0.088 4.572 4.660 0.000 0.000 0.277 70 W C 1.401 177.697 176.519 -0.373 0.000 1.231 70 W CA 1.373 58.137 57.345 -0.968 0.000 1.248 70 W CB -1.655 26.934 29.460 -1.452 0.000 1.117 70 W HN 0.744 nan 8.180 nan 0.000 0.568 71 T N -1.135 112.794 114.554 -1.043 0.000 3.007 71 T HA -0.188 4.162 4.350 0.000 0.000 0.270 71 T C 1.110 175.589 174.700 -0.368 0.000 1.107 71 T CA 1.451 62.995 62.100 -0.927 0.000 1.118 71 T CB -0.582 67.642 68.868 -1.073 0.000 0.889 71 T HN -0.087 nan 8.240 nan 0.000 0.506 72 D N 2.104 122.361 120.400 -0.238 0.000 2.190 72 D HA -0.059 4.581 4.640 0.000 0.000 0.200 72 D C 2.281 178.563 176.300 -0.031 0.000 0.992 72 D CA 1.430 55.376 54.000 -0.091 0.000 0.854 72 D CB -0.835 39.949 40.800 -0.028 0.000 0.936 72 D HN 0.616 nan 8.370 nan 0.000 0.462 73 G N -0.131 108.668 108.800 -0.001 0.000 2.598 73 G HA2 -0.085 3.875 3.960 0.000 0.000 0.215 73 G HA3 -0.085 3.875 3.960 0.000 0.000 0.215 73 G C 1.575 176.506 174.900 0.052 0.000 1.131 73 G CA -0.063 45.070 45.100 0.055 0.000 0.785 73 G HN 0.270 nan 8.290 nan 0.000 0.539 74 L N -0.241 120.995 121.223 0.023 0.000 2.418 74 L HA 0.183 4.523 4.340 0.000 0.000 0.218 74 L C 1.614 178.496 176.870 0.020 0.000 1.125 74 L CA 0.388 55.244 54.840 0.028 0.000 0.835 74 L CB 0.123 42.186 42.059 0.006 0.000 0.953 74 L HN 0.204 nan 8.230 nan 0.000 0.454 75 T N -2.403 112.162 114.554 0.019 0.000 2.724 75 T HA 0.295 4.645 4.350 0.000 0.000 0.274 75 T C -0.486 174.269 174.700 0.092 0.000 0.984 75 T CA -0.446 61.695 62.100 0.068 0.000 1.024 75 T CB 1.991 70.886 68.868 0.045 0.000 1.320 75 T HN -0.151 nan 8.240 nan 0.000 0.555 76 S N 1.687 117.486 115.700 0.165 0.000 2.577 76 S HA 0.351 4.821 4.470 0.000 0.000 0.294 76 S C 0.920 175.579 174.600 0.099 0.000 1.161 76 S CA -0.686 57.563 58.200 0.080 0.000 1.143 76 S CB 0.164 63.366 63.200 0.003 0.000 0.991 76 S HN 0.579 nan 8.310 nan 0.000 0.475 77 L N 4.202 125.463 121.223 0.063 0.000 2.079 77 L HA -0.037 4.303 4.340 0.000 0.000 0.210 77 L C 1.817 178.669 176.870 -0.029 0.000 1.081 77 L CA 1.973 56.840 54.840 0.045 0.000 0.752 77 L CB -0.442 41.607 42.059 -0.016 0.000 0.896 77 L HN 0.583 nan 8.230 nan 0.000 0.433 78 D N -0.872 119.485 120.400 -0.072 0.000 2.133 78 D HA -0.260 4.380 4.640 0.000 0.000 0.195 78 D C 2.308 178.522 176.300 -0.142 0.000 0.997 78 D CA 1.269 55.203 54.000 -0.109 0.000 0.840 78 D CB -0.125 40.623 40.800 -0.086 0.000 0.947 78 D HN 0.319 nan 8.370 nan 0.000 0.452 79 R N -0.899 119.476 120.500 -0.208 0.000 2.092 79 R HA -0.131 4.209 4.340 0.000 0.000 0.231 79 R C 1.512 177.537 176.300 -0.459 0.000 1.119 79 R CA 1.120 56.975 56.100 -0.408 0.000 0.970 79 R CB 0.024 29.918 30.300 -0.677 0.000 0.864 79 R HN 0.257 nan 8.270 nan 0.000 0.440 80 Y N 0.348 120.630 120.300 -0.030 0.000 2.498 80 Y HA 0.141 4.691 4.550 0.000 0.000 0.259 80 Y C 0.199 176.095 175.900 -0.007 0.000 1.086 80 Y CA -0.271 57.817 58.100 -0.021 0.000 1.287 80 Y CB 0.182 38.628 38.460 -0.023 0.000 1.146 80 Y HN -0.071 nan 8.280 nan 0.000 0.523 81 K N 1.304 121.766 120.400 0.104 0.000 2.436 81 K HA 0.319 4.639 4.320 0.000 0.000 0.275 81 K C 0.610 177.245 176.600 0.058 0.000 0.999 81 K CA 0.086 56.447 56.287 0.123 0.000 0.980 81 K CB 0.611 33.102 32.500 -0.015 0.000 0.919 81 K HN 0.133 nan 8.250 nan 0.000 0.484 82 G N 2.291 111.160 108.800 0.115 0.000 2.527 82 G HA2 0.232 4.192 3.960 0.000 0.000 0.248 82 G HA3 0.232 4.192 3.960 0.000 0.000 0.248 82 G C -0.798 174.069 174.900 -0.055 0.000 1.231 82 G CA -0.896 44.150 45.100 -0.091 0.000 0.838 82 G HN 0.644 nan 8.290 nan 0.000 0.570 83 R N 0.278 120.670 120.500 -0.179 0.000 2.500 83 R HA 0.245 4.585 4.340 0.000 0.000 0.299 83 R C -0.979 175.345 176.300 0.041 0.000 1.038 83 R CA -0.621 55.418 56.100 -0.102 0.000 0.903 83 R CB 1.640 31.724 30.300 -0.361 0.000 1.177 83 R HN 0.532 nan 8.270 nan 0.000 0.455 84 C N 5.179 124.527 119.300 0.080 0.000 2.610 84 C HA 0.137 4.597 4.460 0.000 0.000 0.382 84 C C 1.027 176.111 174.990 0.158 0.000 1.287 84 C CA -0.280 58.810 59.018 0.120 0.000 1.640 84 C CB -1.201 26.639 27.740 0.167 0.000 2.335 84 C HN 0.970 nan 8.230 nan 0.000 0.577 85 Y N 1.992 122.376 120.300 0.141 0.000 2.481 85 Y HA 0.543 5.093 4.550 0.000 0.000 0.247 85 Y C 0.147 176.116 175.900 0.114 0.000 1.151 85 Y CA -0.494 57.661 58.100 0.091 0.000 1.238 85 Y CB 0.040 38.617 38.460 0.196 0.000 1.179 85 Y HN 0.524 nan 8.280 nan 0.000 0.524 86 D N 0.539 120.884 120.400 -0.092 0.000 2.734 86 D HA 0.427 5.068 4.640 0.000 0.000 0.224 86 D C -1.753 174.660 176.300 0.188 0.000 1.222 86 D CA -0.349 53.674 54.000 0.038 0.000 0.761 86 D CB 1.715 42.444 40.800 -0.119 0.000 1.569 86 D HN 0.195 nan 8.370 nan 0.000 0.477 87 I N 2.271 122.978 120.570 0.227 0.000 2.500 87 I HA 0.293 4.463 4.170 0.000 0.000 0.286 87 I C -0.411 175.844 176.117 0.229 0.000 1.063 87 I CA -0.574 60.851 61.300 0.209 0.000 1.062 87 I CB 2.042 40.095 38.000 0.089 0.000 1.223 87 I HN 0.159 nan 8.210 nan 0.000 0.435 88 E N 7.668 128.033 120.200 0.275 0.000 2.166 88 E HA 0.388 4.738 4.350 0.000 0.000 0.275 88 E C -2.415 174.325 176.600 0.232 0.000 0.941 88 E CA -1.872 54.669 56.400 0.235 0.000 0.784 88 E CB 1.677 31.527 29.700 0.251 0.000 1.115 88 E HN 0.248 nan 8.360 nan 0.000 0.399 89 P HA 0.015 nan 4.420 nan 0.000 0.275 89 P C -0.475 176.804 177.300 -0.036 0.000 1.228 89 P CA -0.230 62.885 63.100 0.025 0.000 0.786 89 P CB 0.789 32.503 31.700 0.024 0.000 0.927 90 V N 5.346 125.180 119.914 -0.134 0.000 2.406 90 V HA 0.193 4.313 4.120 0.000 0.000 0.272 90 V C -1.716 174.334 176.094 -0.074 0.000 1.043 90 V CA -1.722 60.533 62.300 -0.075 0.000 0.915 90 V CB 0.602 32.381 31.823 -0.074 0.000 0.988 90 V HN 0.573 nan 8.190 nan 0.000 0.466 91 P HA 0.206 nan 4.420 nan 0.000 0.267 91 P C 0.856 178.137 177.300 -0.032 0.000 1.209 91 P CA 0.941 64.022 63.100 -0.032 0.000 0.763 91 P CB 0.942 32.629 31.700 -0.021 0.000 0.816 92 G N 1.846 110.626 108.800 -0.033 0.000 2.175 92 G HA2 -0.159 3.801 3.960 0.000 0.000 0.244 92 G HA3 -0.159 3.801 3.960 0.000 0.000 0.244 92 G C -0.150 174.728 174.900 -0.037 0.000 0.982 92 G CA -0.280 44.804 45.100 -0.026 0.000 0.641 92 G HN 0.566 nan 8.290 nan 0.000 0.527 93 E N 0.314 120.475 120.200 -0.065 0.000 2.210 93 E HA 0.443 4.793 4.350 0.000 0.000 0.266 93 E C -0.006 176.517 176.600 -0.128 0.000 0.883 93 E CA -0.370 55.978 56.400 -0.088 0.000 0.761 93 E CB 1.488 31.125 29.700 -0.105 0.000 1.156 93 E HN 0.288 nan 8.360 nan 0.000 0.412 94 D N 1.037 121.380 120.400 -0.095 0.000 2.249 94 D HA -0.087 4.553 4.640 0.000 0.000 0.205 94 D C 0.854 177.080 176.300 -0.124 0.000 0.962 94 D CA 0.606 54.555 54.000 -0.085 0.000 0.860 94 D CB 0.252 41.032 40.800 -0.033 0.000 0.955 94 D HN 0.170 nan 8.370 nan 0.000 0.505 95 N N -0.179 118.438 118.700 -0.139 0.000 2.377 95 N HA 0.091 4.831 4.740 0.000 0.000 0.259 95 N C -1.248 174.180 175.510 -0.137 0.000 1.332 95 N CA -0.079 52.923 53.050 -0.080 0.000 0.877 95 N CB 0.450 38.954 38.487 0.028 0.000 1.299 95 N HN -0.040 nan 8.380 nan 0.000 0.501 96 Q N 0.356 119.934 119.800 -0.369 0.000 2.340 96 Q HA 0.395 4.735 4.340 0.000 0.000 0.268 96 Q C -1.457 174.205 176.000 -0.563 0.000 1.031 96 Q CA -0.676 54.965 55.803 -0.271 0.000 0.804 96 Q CB 1.836 30.498 28.738 -0.127 0.000 1.286 96 Q HN 0.228 nan 8.270 nan 0.000 0.448 97 Y N 1.070 121.365 120.300 -0.007 0.000 2.545 97 Y HA 0.438 4.988 4.550 0.000 0.000 0.348 97 Y C -0.293 175.596 175.900 -0.020 0.000 1.002 97 Y CA -1.175 56.922 58.100 -0.006 0.000 1.039 97 Y CB 1.365 39.814 38.460 -0.019 0.000 1.271 97 Y HN 0.416 nan 8.280 nan 0.000 0.467 98 I N 2.679 123.328 120.570 0.131 0.000 2.297 98 I HA 0.412 4.582 4.170 0.000 0.000 0.291 98 I C 0.120 176.204 176.117 -0.056 0.000 1.033 98 I CA -0.748 60.539 61.300 -0.021 0.000 1.253 98 I CB 0.298 38.265 38.000 -0.055 0.000 1.396 98 I HN 0.697 nan 8.210 nan 0.000 0.476 99 A N 7.551 130.319 122.820 -0.086 0.000 2.260 99 A HA 0.588 4.908 4.320 0.000 0.000 0.308 99 A C -1.079 176.424 177.584 -0.135 0.000 1.254 99 A CA -0.354 51.656 52.037 -0.046 0.000 0.874 99 A CB 0.154 19.135 19.000 -0.032 0.000 1.153 99 A HN 0.523 nan 8.150 nan 0.000 0.527 100 Y N 1.782 122.031 120.300 -0.085 0.000 2.326 100 Y HA 0.461 5.011 4.550 0.000 0.000 0.337 100 Y C 0.200 175.939 175.900 -0.268 0.000 1.023 100 Y CA -0.279 57.704 58.100 -0.194 0.000 1.143 100 Y CB 1.589 39.732 38.460 -0.529 0.000 1.183 100 Y HN 0.390 nan 8.280 nan 0.000 0.485 101 V N 3.046 123.074 119.914 0.190 0.000 2.555 101 V HA 0.805 4.925 4.120 0.000 0.000 0.302 101 V C -0.325 175.902 176.094 0.222 0.000 1.038 101 V CA -1.078 61.301 62.300 0.133 0.000 0.887 101 V CB 1.656 33.503 31.823 0.040 0.000 0.991 101 V HN 0.841 nan 8.190 nan 0.000 0.434 102 A N 4.104 127.012 122.820 0.147 0.000 2.303 102 A HA 0.881 5.201 4.320 0.000 0.000 0.320 102 A C -1.307 176.176 177.584 -0.168 0.000 1.192 102 A CA -0.351 51.740 52.037 0.091 0.000 0.821 102 A CB 0.599 19.698 19.000 0.164 0.000 1.188 102 A HN 0.721 nan 8.150 nan 0.000 0.492 106 D N 1.579 122.076 120.400 0.162 0.000 2.309 106 D HA -0.037 4.603 4.640 0.000 0.000 0.212 106 D C 2.019 178.368 176.300 0.081 0.000 0.968 106 D CA 1.256 55.351 54.000 0.158 0.000 0.882 106 D CB 0.033 40.974 40.800 0.234 0.000 0.918 106 D HN 0.431 nan 8.370 nan 0.000 0.503 107 L N -0.871 120.316 121.223 -0.060 0.000 2.376 107 L HA 0.013 4.353 4.340 0.000 0.000 0.219 107 L C 0.149 176.670 176.870 -0.582 0.000 1.133 107 L CA 0.331 54.933 54.840 -0.398 0.000 0.816 107 L CB -0.129 41.523 42.059 -0.678 0.000 0.933 107 L HN -0.093 nan 8.230 nan 0.000 0.449 108 F N -0.390 119.534 119.950 -0.045 0.000 2.480 108 F HA 0.301 4.828 4.527 0.000 0.000 0.329 108 F C 0.629 176.472 175.800 0.072 0.000 1.091 108 F CA -1.112 56.857 58.000 -0.051 0.000 0.972 108 F CB 1.079 39.879 39.000 -0.333 0.000 1.150 108 F HN -0.186 nan 8.300 nan 0.000 0.467 109 E N 1.931 122.297 120.200 0.277 0.000 2.290 109 E HA 0.121 4.471 4.350 0.000 0.000 0.277 109 E C -0.763 175.976 176.600 0.231 0.000 1.035 109 E CA -0.603 55.911 56.400 0.189 0.000 0.873 109 E CB 0.541 30.304 29.700 0.106 0.000 1.029 109 E HN 0.496 nan 8.360 nan 0.000 0.419 110 E N 2.725 122.999 120.200 0.124 0.000 2.558 110 E HA 0.106 4.456 4.350 0.000 0.000 0.255 110 E C 0.921 177.291 176.600 -0.385 0.000 0.968 110 E CA 1.451 57.802 56.400 -0.081 0.000 0.939 110 E CB 0.370 30.027 29.700 -0.072 0.000 0.921 110 E HN 0.820 nan 8.360 nan 0.000 0.477 111 G N 2.632 110.795 108.800 -1.062 0.000 2.168 111 G HA2 -0.328 3.632 3.960 0.000 0.000 0.263 111 G HA3 -0.328 3.632 3.960 0.000 0.000 0.263 111 G C 0.355 174.822 174.900 -0.722 0.000 0.977 111 G CA 0.421 44.685 45.100 -1.394 0.000 0.659 111 G HN 0.575 nan 8.290 nan 0.000 0.533 112 S N -0.311 115.199 115.700 -0.317 0.000 2.528 112 S HA 0.538 5.008 4.470 0.000 0.000 0.303 112 S C 1.548 176.309 174.600 0.269 0.000 1.123 112 S CA 0.123 58.361 58.200 0.063 0.000 1.138 112 S CB 1.186 64.431 63.200 0.076 0.000 0.984 112 S HN 0.560 nan 8.310 nan 0.000 0.474 113 V N 4.814 124.880 119.914 0.253 0.000 2.407 113 V HA -0.140 3.980 4.120 0.000 0.000 0.248 113 V C 2.603 178.597 176.094 -0.167 0.000 1.055 113 V CA 2.472 64.732 62.300 -0.067 0.000 1.049 113 V CB -1.096 30.374 31.823 -0.588 0.000 0.662 113 V HN 0.837 nan 8.190 nan 0.000 0.455 114 T N 0.166 114.676 114.554 -0.074 0.000 2.624 114 T HA -0.307 4.043 4.350 0.000 0.000 0.268 114 T C 1.913 176.700 174.700 0.145 0.000 1.041 114 T CA 2.168 64.302 62.100 0.057 0.000 1.159 114 T CB -0.535 68.401 68.868 0.114 0.000 0.863 114 T HN 0.598 nan 8.240 nan 0.000 0.434 115 N N 0.366 119.167 118.700 0.168 0.000 2.142 115 N HA -0.073 4.667 4.740 0.000 0.000 0.186 115 N C 2.126 177.805 175.510 0.282 0.000 1.023 115 N CA 1.163 54.331 53.050 0.197 0.000 0.852 115 N CB -0.223 38.377 38.487 0.189 0.000 0.998 115 N HN 0.414 nan 8.380 nan 0.000 0.424 116 M N -0.265 119.556 119.600 0.368 0.000 2.086 116 M HA -0.171 4.309 4.480 0.000 0.000 0.261 116 M C 1.517 177.999 176.300 0.303 0.000 1.067 116 M CA 1.519 57.056 55.300 0.396 0.000 1.116 116 M CB -0.184 32.567 32.600 0.252 0.000 1.348 116 M HN 0.030 nan 8.290 nan 0.000 0.407 117 F N 0.585 120.552 119.950 0.029 0.000 2.134 117 F HA -0.168 4.359 4.527 0.000 0.000 0.299 117 F C 2.520 178.360 175.800 0.066 0.000 1.097 117 F CA 1.827 59.843 58.000 0.026 0.000 1.264 117 F CB -1.253 37.753 39.000 0.010 0.000 1.001 117 F HN 0.188 nan 8.300 nan 0.000 0.479 118 T N -1.174 113.531 114.554 0.251 0.000 2.720 118 T HA -0.178 4.172 4.350 0.000 0.000 0.268 118 T C 2.337 177.102 174.700 0.109 0.000 1.037 118 T CA 1.721 63.918 62.100 0.161 0.000 1.144 118 T CB -0.428 68.517 68.868 0.129 0.000 0.864 118 T HN 0.156 nan 8.240 nan 0.000 0.444 119 S N 0.789 116.540 115.700 0.084 0.000 2.345 119 S HA 0.086 4.556 4.470 0.000 0.000 0.219 119 S C 2.063 176.681 174.600 0.030 0.000 1.031 119 S CA 0.841 59.049 58.200 0.012 0.000 0.984 119 S CB -0.296 62.836 63.200 -0.113 0.000 0.874 119 S HN 0.405 nan 8.310 nan 0.000 0.451 120 I N 1.319 121.894 120.570 0.007 0.000 2.353 120 I HA -0.049 4.121 4.170 0.000 0.000 0.248 120 I C 1.578 177.844 176.117 0.248 0.000 1.119 120 I CA 0.949 62.273 61.300 0.040 0.000 1.417 120 I CB -0.039 37.883 38.000 -0.131 0.000 1.078 120 I HN 0.246 nan 8.210 nan 0.000 0.421 121 V N -2.895 117.109 119.914 0.151 0.000 3.159 121 V HA 0.476 4.596 4.120 0.000 0.000 0.333 121 V C 1.543 177.741 176.094 0.174 0.000 1.424 121 V CA 0.245 62.693 62.300 0.245 0.000 1.125 121 V CB -0.373 31.379 31.823 -0.118 0.000 1.075 121 V HN 0.223 nan 8.190 nan 0.000 0.482 122 G N 1.784 110.687 108.800 0.171 0.000 2.434 122 G HA2 -0.148 3.812 3.960 0.000 0.000 0.214 122 G HA3 -0.148 3.812 3.960 0.000 0.000 0.214 122 G C 1.195 176.198 174.900 0.173 0.000 1.202 122 G CA 1.354 46.541 45.100 0.145 0.000 0.788 122 G HN 0.543 nan 8.290 nan 0.000 0.539 123 N N -0.528 118.299 118.700 0.211 0.000 2.297 123 N HA 0.010 4.750 4.740 0.000 0.000 0.208 123 N C 2.277 178.006 175.510 0.364 0.000 1.176 123 N CA 0.869 54.071 53.050 0.253 0.000 0.882 123 N CB 0.428 39.066 38.487 0.251 0.000 1.134 123 N HN 0.275 nan 8.380 nan 0.000 0.489 124 V N -1.094 118.980 119.914 0.267 0.000 2.594 124 V HA -0.058 4.062 4.120 0.000 0.000 0.253 124 V C 1.666 177.825 176.094 0.108 0.000 1.069 124 V CA 1.300 63.632 62.300 0.052 0.000 1.082 124 V CB -1.177 30.447 31.823 -0.330 0.000 0.680 124 V HN -0.068 nan 8.190 nan 0.000 0.469 125 F N 2.450 122.450 119.950 0.084 0.000 2.546 125 F HA 0.278 4.805 4.527 0.000 0.000 0.298 125 F C 2.319 178.239 175.800 0.201 0.000 1.120 125 F CA 1.122 59.190 58.000 0.113 0.000 1.456 125 F CB -0.701 38.349 39.000 0.084 0.000 1.088 125 F HN 0.337 nan 8.300 nan 0.000 0.572 126 G N -1.638 107.376 108.800 0.356 0.000 3.126 126 G HA2 0.025 3.985 3.960 0.000 0.000 0.224 126 G HA3 0.025 3.985 3.960 0.000 0.000 0.224 126 G C 0.195 175.175 174.900 0.134 0.000 1.142 126 G CA -0.226 45.001 45.100 0.212 0.000 0.759 126 G HN 0.029 nan 8.290 nan 0.000 0.550 127 F N 1.553 121.512 119.950 0.016 0.000 2.578 127 F HA 0.198 4.725 4.527 0.000 0.000 0.376 127 F C 1.776 177.568 175.800 -0.013 0.000 1.085 127 F CA 0.127 58.116 58.000 -0.018 0.000 1.260 127 F CB 1.080 40.039 39.000 -0.069 0.000 1.095 127 F HN -0.052 nan 8.300 nan 0.000 0.573 128 K N 2.759 123.179 120.400 0.032 0.000 2.103 128 K HA -0.197 4.123 4.320 0.000 0.000 0.207 128 K C 1.985 178.627 176.600 0.071 0.000 1.048 128 K CA 1.440 57.743 56.287 0.027 0.000 0.930 128 K CB -0.216 32.268 32.500 -0.026 0.000 0.716 128 K HN 0.719 nan 8.250 nan 0.000 0.444 129 A N 1.209 124.105 122.820 0.127 0.000 2.216 129 A HA -0.016 4.304 4.320 0.000 0.000 0.214 129 A C 0.719 178.334 177.584 0.052 0.000 1.160 129 A CA 0.631 52.724 52.037 0.094 0.000 0.725 129 A CB -0.611 18.463 19.000 0.124 0.000 0.784 129 A HN 0.262 nan 8.150 nan 0.000 0.472 130 L N -6.104 115.156 121.223 0.061 0.000 2.341 130 L HA 0.689 5.029 4.340 0.000 0.000 0.267 130 L C 0.521 177.422 176.870 0.052 0.000 1.009 130 L CA -0.802 54.055 54.840 0.029 0.000 0.819 130 L CB 1.399 43.441 42.059 -0.028 0.000 1.323 130 L HN -0.028 nan 8.230 nan 0.000 0.425 131 R N 1.300 121.831 120.500 0.051 0.000 2.206 131 R HA 0.697 5.037 4.340 0.000 0.000 0.198 131 R C -0.065 176.292 176.300 0.095 0.000 0.986 131 R CA 0.618 56.753 56.100 0.058 0.000 1.029 131 R CB 0.519 30.846 30.300 0.046 0.000 0.966 131 R HN 0.847 nan 8.270 nan 0.000 0.487 132 A N 0.843 123.741 122.820 0.130 0.000 2.605 132 A HA 0.583 4.903 4.320 0.000 0.000 0.294 132 A C -2.108 175.560 177.584 0.139 0.000 1.062 132 A CA -0.635 51.565 52.037 0.271 0.000 0.682 132 A CB 1.649 20.780 19.000 0.218 0.000 1.278 132 A HN 0.044 nan 8.150 nan 0.000 0.410 133 L N 0.835 122.110 121.223 0.087 0.000 2.493 133 L HA 0.742 5.082 4.340 0.000 0.000 0.265 133 L C -0.704 176.049 176.870 -0.195 0.000 0.954 133 L CA -0.096 54.602 54.840 -0.236 0.000 0.844 133 L CB 1.882 43.536 42.059 -0.676 0.000 1.302 133 L HN 0.803 nan 8.230 nan 0.000 0.405 134 R N 4.080 124.569 120.500 -0.019 0.000 2.513 134 R HA 0.522 4.862 4.340 0.000 0.000 0.301 134 R C -1.625 174.738 176.300 0.105 0.000 0.968 134 R CA -0.962 55.210 56.100 0.119 0.000 0.872 134 R CB 1.736 32.090 30.300 0.090 0.000 1.177 134 R HN 0.674 nan 8.270 nan 0.000 0.444 135 L N 4.488 125.817 121.223 0.177 0.000 2.369 135 L HA 0.160 4.500 4.340 0.000 0.000 0.279 135 L C 0.851 177.633 176.870 -0.146 0.000 1.108 135 L CA 0.684 55.452 54.840 -0.120 0.000 0.852 135 L CB 0.899 42.889 42.059 -0.117 0.000 1.169 135 L HN 0.667 nan 8.230 nan 0.000 0.452 136 E N 2.235 122.238 120.200 -0.329 0.000 2.201 136 E HA 0.126 4.476 4.350 0.000 0.000 0.193 136 E C -0.250 176.127 176.600 -0.373 0.000 0.957 136 E CA 0.437 56.588 56.400 -0.414 0.000 0.858 136 E CB 0.438 29.586 29.700 -0.919 0.000 0.816 136 E HN 0.679 nan 8.360 nan 0.000 0.475 137 D N -1.115 119.086 120.400 -0.332 0.000 2.648 137 D HA 0.392 5.032 4.640 0.000 0.000 0.244 137 D C -1.509 174.843 176.300 0.086 0.000 1.244 137 D CA -0.445 53.518 54.000 -0.062 0.000 0.772 137 D CB 1.374 42.171 40.800 -0.005 0.000 1.379 137 D HN -0.152 nan 8.370 nan 0.000 0.428 138 L N 1.237 122.531 121.223 0.119 0.000 2.401 138 L HA 0.524 4.864 4.340 0.000 0.000 0.266 138 L C -0.221 176.575 176.870 -0.123 0.000 0.991 138 L CA -0.927 53.890 54.840 -0.038 0.000 0.818 138 L CB 2.252 44.233 42.059 -0.131 0.000 1.321 138 L HN 0.173 nan 8.230 nan 0.000 0.413 139 R N 4.077 124.277 120.500 -0.501 0.000 2.204 139 R HA 0.372 4.712 4.340 0.000 0.000 0.341 139 R C -0.971 175.114 176.300 -0.358 0.000 1.035 139 R CA -0.642 55.164 56.100 -0.489 0.000 0.887 139 R CB 0.387 30.211 30.300 -0.794 0.000 1.114 139 R HN 0.420 nan 8.270 nan 0.000 0.473 140 I N 7.674 128.038 120.570 -0.343 0.000 2.301 140 I HA 0.270 4.440 4.170 0.000 0.000 0.292 140 I C -1.951 174.009 176.117 -0.262 0.000 1.046 140 I CA -2.886 58.242 61.300 -0.287 0.000 1.282 140 I CB 0.885 38.688 38.000 -0.329 0.000 1.409 140 I HN 0.243 nan 8.210 nan 0.000 0.484 141 P HA 0.238 nan 4.420 nan 0.000 0.274 141 P C -2.233 175.046 177.300 -0.037 0.000 1.231 141 P CA -1.493 61.552 63.100 -0.091 0.000 0.790 141 P CB 0.403 32.078 31.700 -0.041 0.000 0.951 142 P HA -0.245 nan 4.420 nan 0.000 0.216 142 P C 1.527 178.867 177.300 0.066 0.000 1.154 142 P CA 2.505 65.617 63.100 0.021 0.000 0.865 142 P CB -0.508 31.211 31.700 0.032 0.000 0.789 143 A N -2.191 120.675 122.820 0.077 0.000 1.978 143 A HA -0.239 4.081 4.320 0.000 0.000 0.220 143 A C 2.242 179.935 177.584 0.182 0.000 1.170 143 A CA 1.536 53.637 52.037 0.107 0.000 0.636 143 A CB -1.691 17.366 19.000 0.095 0.000 0.810 143 A HN 0.171 nan 8.150 nan 0.000 0.448 144 Y N -0.023 120.305 120.300 0.047 0.000 2.231 144 Y HA -0.026 4.524 4.550 0.000 0.000 0.294 144 Y C 2.416 178.457 175.900 0.234 0.000 1.120 144 Y CA 1.056 59.219 58.100 0.104 0.000 1.141 144 Y CB -0.405 38.075 38.460 0.035 0.000 1.022 144 Y HN 0.040 nan 8.280 nan 0.000 0.523 145 V N 0.987 120.976 119.914 0.126 0.000 2.317 145 V HA -0.375 3.745 4.120 0.000 0.000 0.251 145 V C 2.269 178.469 176.094 0.178 0.000 1.065 145 V CA 2.233 64.597 62.300 0.108 0.000 1.049 145 V CB -0.565 31.302 31.823 0.074 0.000 0.651 145 V HN 0.290 nan 8.190 nan 0.000 0.450 146 K N 0.386 120.856 120.400 0.117 0.000 2.362 146 K HA -0.082 4.238 4.320 0.000 0.000 0.200 146 K C 2.100 178.723 176.600 0.039 0.000 1.046 146 K CA 1.532 57.870 56.287 0.084 0.000 0.952 146 K CB -0.710 31.830 32.500 0.066 0.000 0.753 146 K HN 0.777 nan 8.250 nan 0.000 0.466 147 T N -1.989 112.553 114.554 -0.019 0.000 3.113 147 T HA 0.063 4.413 4.350 0.000 0.000 0.256 147 T C 0.518 174.995 174.700 -0.371 0.000 1.131 147 T CA -0.075 61.899 62.100 -0.209 0.000 1.074 147 T CB -0.238 68.422 68.868 -0.346 0.000 0.944 147 T HN -0.159 nan 8.240 nan 0.000 0.516 148 F N 0.624 120.480 119.950 -0.157 0.000 2.421 148 F HA 0.525 5.052 4.527 0.000 0.000 0.337 148 F C 1.385 177.139 175.800 -0.076 0.000 1.105 148 F CA -1.373 56.550 58.000 -0.128 0.000 1.049 148 F CB 1.528 40.443 39.000 -0.141 0.000 1.139 148 F HN -0.257 nan 8.300 nan 0.000 0.479 149 V N 2.420 122.377 119.914 0.072 0.000 2.287 149 V HA -0.056 4.064 4.120 0.000 0.000 0.248 149 V C 1.415 177.533 176.094 0.040 0.000 1.053 149 V CA 1.678 63.996 62.300 0.031 0.000 1.027 149 V CB -1.406 30.415 31.823 -0.003 0.000 0.646 149 V HN 1.172 nan 8.190 nan 0.000 0.447 153 H N -0.760 118.284 119.070 -0.043 0.000 2.089 153 H HA 0.473 5.029 4.556 0.000 0.000 0.206 153 H C 1.044 176.359 175.328 -0.021 0.000 0.872 153 H CA 1.115 57.148 56.048 -0.025 0.000 0.979 153 H CB 0.587 30.338 29.762 -0.019 0.000 1.266 153 H HN 0.305 nan 8.280 nan 0.000 0.389 154 G N 1.320 110.174 108.800 0.091 0.000 2.795 154 G HA2 -0.222 3.738 3.960 0.000 0.000 0.664 154 G HA3 -0.222 3.738 3.960 0.000 0.000 0.664 154 G C 0.832 175.776 174.900 0.073 0.000 1.381 154 G CA -0.023 45.102 45.100 0.042 0.000 0.853 154 G HN 0.208 nan 8.290 nan 0.000 0.545 155 I N 0.225 120.828 120.570 0.054 0.000 2.127 155 I HA -0.271 3.899 4.170 0.000 0.000 0.241 155 I C 3.002 179.172 176.117 0.087 0.000 1.075 155 I CA 2.512 63.855 61.300 0.072 0.000 1.334 155 I CB -0.380 37.653 38.000 0.056 0.000 1.040 155 I HN 0.673 nan 8.210 nan 0.000 0.405 156 Q N 0.150 120.001 119.800 0.085 0.000 2.020 156 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 156 Q C 2.320 178.387 176.000 0.111 0.000 0.982 156 Q CA 1.695 57.561 55.803 0.106 0.000 0.838 156 Q CB -0.453 28.339 28.738 0.089 0.000 0.899 156 Q HN 0.335 nan 8.270 nan 0.000 0.423 157 V N 0.908 120.882 119.914 0.099 0.000 2.343 157 V HA -0.292 3.828 4.120 0.000 0.000 0.247 157 V C 2.212 178.339 176.094 0.055 0.000 1.051 157 V CA 2.124 64.481 62.300 0.095 0.000 1.036 157 V CB -0.617 31.288 31.823 0.136 0.000 0.654 157 V HN 0.459 nan 8.190 nan 0.000 0.451 158 E N 0.308 120.543 120.200 0.058 0.000 2.058 158 E HA -0.255 4.095 4.350 0.000 0.000 0.194 158 E C 2.470 179.084 176.600 0.024 0.000 0.997 158 E CA 1.472 57.893 56.400 0.034 0.000 0.801 158 E CB -0.114 29.643 29.700 0.095 0.000 0.746 158 E HN 0.502 nan 8.360 nan 0.000 0.450 159 R N 0.326 120.841 120.500 0.025 0.000 2.073 159 R HA -0.140 4.200 4.340 0.000 0.000 0.234 159 R C 2.079 178.269 176.300 -0.182 0.000 1.134 159 R CA 1.621 57.662 56.100 -0.098 0.000 0.952 159 R CB -0.264 30.029 30.300 -0.013 0.000 0.850 159 R HN 0.298 nan 8.270 nan 0.000 0.433 160 D N 0.483 120.917 120.400 0.057 0.000 2.123 160 D HA -0.146 4.494 4.640 0.000 0.000 0.196 160 D C 1.714 178.043 176.300 0.048 0.000 0.992 160 D CA 1.326 55.413 54.000 0.144 0.000 0.833 160 D CB -0.044 40.854 40.800 0.164 0.000 0.954 160 D HN 0.210 nan 8.370 nan 0.000 0.455 161 K N -0.048 120.354 120.400 0.003 0.000 2.103 161 K HA 0.038 4.358 4.320 0.000 0.000 0.204 161 K C 2.147 178.733 176.600 -0.023 0.000 1.052 161 K CA 0.467 56.745 56.287 -0.016 0.000 0.945 161 K CB 0.025 32.486 32.500 -0.066 0.000 0.722 161 K HN 0.156 nan 8.250 nan 0.000 0.443 162 L N 0.355 121.547 121.223 -0.050 0.000 2.418 162 L HA -0.000 4.340 4.340 0.000 0.000 0.218 162 L C 0.605 177.398 176.870 -0.129 0.000 1.125 162 L CA 0.131 54.930 54.840 -0.068 0.000 0.835 162 L CB -0.447 41.579 42.059 -0.055 0.000 0.953 162 L HN 0.391 nan 8.230 nan 0.000 0.454 163 N N 1.216 119.802 118.700 -0.190 0.000 2.758 163 N HA -0.180 4.560 4.740 0.000 0.000 0.248 163 N C -0.474 174.782 175.510 -0.424 0.000 1.076 163 N CA 0.379 53.296 53.050 -0.221 0.000 0.696 163 N CB -0.395 38.078 38.487 -0.023 0.000 0.979 163 N HN 0.363 nan 8.380 nan 0.000 0.550 164 K N 1.468 121.433 120.400 -0.724 0.000 2.394 164 K HA 0.402 4.723 4.320 0.000 0.000 0.260 164 K C -1.400 174.771 176.600 -0.714 0.000 0.967 164 K CA -0.320 55.653 56.287 -0.522 0.000 0.855 164 K CB 0.994 33.331 32.500 -0.273 0.000 1.101 164 K HN 0.116 nan 8.250 nan 0.000 0.433 165 Y N -0.490 119.820 120.300 0.016 0.000 2.562 165 Y HA 0.462 5.012 4.550 0.000 0.000 0.345 165 Y C 1.013 176.924 175.900 0.019 0.000 1.045 165 Y CA -0.844 57.269 58.100 0.021 0.000 1.028 165 Y CB 2.564 41.036 38.460 0.020 0.000 1.297 165 Y HN 0.737 nan 8.280 nan 0.000 0.463 166 G N 1.425 110.337 108.800 0.188 0.000 2.176 166 G HA2 -0.168 3.792 3.960 0.000 0.000 0.232 166 G HA3 -0.168 3.792 3.960 0.000 0.000 0.232 166 G C -0.241 174.708 174.900 0.082 0.000 0.986 166 G CA 0.067 45.239 45.100 0.119 0.000 0.643 166 G HN 0.907 nan 8.290 nan 0.000 0.522 167 R N -1.187 119.356 120.500 0.072 0.000 2.712 167 R HA 0.631 4.971 4.340 0.000 0.000 0.272 167 R C 0.384 176.713 176.300 0.047 0.000 1.032 167 R CA -0.496 55.638 56.100 0.056 0.000 0.874 167 R CB 0.161 30.486 30.300 0.042 0.000 1.256 167 R HN 0.985 nan 8.270 nan 0.000 0.468 168 G N 1.367 110.196 108.800 0.049 0.000 2.554 168 G HA2 0.332 4.292 3.960 0.000 0.000 0.238 168 G HA3 0.332 4.292 3.960 0.000 0.000 0.238 168 G C -0.098 174.816 174.900 0.024 0.000 1.259 168 G CA -0.786 44.336 45.100 0.036 0.000 0.843 168 G HN 0.385 nan 8.290 nan 0.000 0.582 169 L N 0.066 121.303 121.223 0.023 0.000 2.418 169 L HA 0.442 4.782 4.340 0.000 0.000 0.265 169 L C 0.240 177.148 176.870 0.063 0.000 1.143 169 L CA -0.517 54.345 54.840 0.037 0.000 0.809 169 L CB 0.956 43.096 42.059 0.134 0.000 1.124 169 L HN 0.216 nan 8.230 nan 0.000 0.456 170 L N 1.136 122.391 121.223 0.053 0.000 2.333 170 L HA 0.680 5.020 4.340 0.000 0.000 0.280 170 L C 0.251 177.199 176.870 0.129 0.000 1.004 170 L CA -0.278 54.624 54.840 0.102 0.000 0.820 170 L CB 1.782 43.878 42.059 0.062 0.000 1.247 170 L HN 0.735 nan 8.230 nan 0.000 0.416 171 G N 0.788 109.678 108.800 0.152 0.000 3.140 171 G HA2 0.655 4.615 3.960 0.000 0.000 0.271 171 G HA3 0.655 4.615 3.960 0.000 0.000 0.271 171 G C -1.724 173.207 174.900 0.053 0.000 1.370 171 G CA -0.542 44.614 45.100 0.094 0.000 1.014 171 G HN 0.681 nan 8.290 nan 0.000 0.541 172 C N -0.252 119.024 119.300 -0.040 0.000 3.252 172 C HA 0.535 4.995 4.460 0.000 0.000 0.447 172 C C -0.393 174.560 174.990 -0.062 0.000 0.926 172 C CA -0.547 58.465 59.018 -0.011 0.000 1.211 172 C CB 0.239 27.994 27.740 0.025 0.000 1.616 172 C HN 0.881 nan 8.230 nan 0.000 0.626 173 T N 7.189 121.729 114.554 -0.023 0.000 2.794 173 T HA 0.394 4.744 4.350 0.000 0.000 0.296 173 T C 0.578 175.276 174.700 -0.003 0.000 0.949 173 T CA -0.293 61.806 62.100 -0.002 0.000 1.101 173 T CB 0.373 69.270 68.868 0.049 0.000 0.905 173 T HN 0.577 nan 8.240 nan 0.000 0.516 174 I N 4.041 124.597 120.570 -0.024 0.000 2.648 174 I HA 0.162 4.332 4.170 0.000 0.000 0.284 174 I C 0.684 176.772 176.117 -0.049 0.000 1.153 174 I CA 0.144 61.362 61.300 -0.137 0.000 1.426 174 I CB -0.158 37.519 38.000 -0.539 0.000 1.381 174 I HN 0.444 nan 8.210 nan 0.000 0.571 175 K N 6.962 127.335 120.400 -0.046 0.000 2.385 175 K HA 0.577 4.897 4.320 0.000 0.000 0.248 175 K C -2.395 174.202 176.600 -0.006 0.000 0.955 175 K CA -1.746 54.545 56.287 0.007 0.000 0.816 175 K CB 1.470 33.987 32.500 0.029 0.000 1.250 175 K HN 0.293 nan 8.250 nan 0.000 0.434 176 P HA 0.144 nan 4.420 nan 0.000 0.272 176 P C 0.282 177.610 177.300 0.047 0.000 1.223 176 P CA -0.179 62.933 63.100 0.019 0.000 0.784 176 P CB 0.890 32.584 31.700 -0.010 0.000 0.923 177 K N 0.518 120.946 120.400 0.046 0.000 2.032 177 K HA -0.118 4.202 4.320 0.000 0.000 0.218 177 K C 0.838 177.502 176.600 0.106 0.000 1.054 177 K CA 1.357 57.692 56.287 0.079 0.000 0.941 177 K CB -0.363 32.166 32.500 0.048 0.000 0.720 177 K HN 0.411 nan 8.250 nan 0.000 0.449 178 L N -2.048 119.167 121.223 -0.013 0.000 2.301 178 L HA 0.409 4.749 4.340 0.000 0.000 0.264 178 L C 0.892 177.460 176.870 -0.504 0.000 1.016 178 L CA -0.240 54.476 54.840 -0.208 0.000 0.821 178 L CB 2.127 44.086 42.059 -0.167 0.000 1.346 178 L HN 0.549 nan 8.230 nan 0.000 0.429 179 G N 0.949 109.000 108.800 -1.249 0.000 2.278 179 G HA2 -0.186 3.774 3.960 0.000 0.000 0.210 179 G HA3 -0.186 3.774 3.960 0.000 0.000 0.210 179 G C -0.104 174.619 174.900 -0.294 0.000 1.000 179 G CA -0.571 44.043 45.100 -0.811 0.000 0.635 179 G HN 0.315 nan 8.290 nan 0.000 0.495 180 L N 2.589 123.795 121.223 -0.030 0.000 2.371 180 L HA 0.534 4.874 4.340 0.000 0.000 0.272 180 L C 1.500 178.572 176.870 0.336 0.000 1.124 180 L CA 0.020 54.974 54.840 0.190 0.000 0.816 180 L CB 1.374 43.603 42.059 0.285 0.000 1.129 180 L HN 0.488 nan 8.230 nan 0.000 0.448 181 S N 1.735 117.575 115.700 0.233 0.000 2.603 181 S HA 0.286 4.756 4.470 0.000 0.000 0.268 181 S C 1.112 175.832 174.600 0.201 0.000 1.317 181 S CA -0.187 58.136 58.200 0.205 0.000 1.012 181 S CB 1.563 64.828 63.200 0.108 0.000 0.926 181 S HN 0.712 nan 8.310 nan 0.000 0.539 182 A N 1.888 124.815 122.820 0.179 0.000 1.892 182 A HA -0.183 4.137 4.320 0.000 0.000 0.218 182 A C 2.137 179.788 177.584 0.112 0.000 1.188 182 A CA 2.249 54.431 52.037 0.243 0.000 0.631 182 A CB -1.161 18.067 19.000 0.380 0.000 0.822 182 A HN 0.986 nan 8.150 nan 0.000 0.447 183 K N -0.295 119.934 120.400 -0.285 0.000 2.057 183 K HA -0.139 4.181 4.320 0.000 0.000 0.207 183 K C 1.699 178.125 176.600 -0.290 0.000 1.049 183 K CA 1.743 57.546 56.287 -0.806 0.000 0.931 183 K CB -0.215 31.781 32.500 -0.841 0.000 0.714 183 K HN 0.423 nan 8.250 nan 0.000 0.440 184 N N -0.376 118.269 118.700 -0.092 0.000 2.244 184 N HA -0.148 4.592 4.740 0.000 0.000 0.183 184 N C 1.462 176.996 175.510 0.039 0.000 1.016 184 N CA 0.991 54.033 53.050 -0.013 0.000 0.866 184 N CB -0.320 38.181 38.487 0.024 0.000 0.980 184 N HN 0.255 nan 8.380 nan 0.000 0.430 185 Y N 1.175 121.475 120.300 -0.001 0.000 2.145 185 Y HA -0.129 4.421 4.550 0.000 0.000 0.286 185 Y C 2.433 178.332 175.900 -0.002 0.000 1.145 185 Y CA 1.861 59.980 58.100 0.032 0.000 1.148 185 Y CB -0.577 37.934 38.460 0.084 0.000 0.981 185 Y HN 0.078 nan 8.280 nan 0.000 0.507 186 G N -0.742 108.144 108.800 0.145 0.000 2.408 186 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 186 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 186 G C 1.718 176.655 174.900 0.062 0.000 1.150 186 G CA 0.725 45.881 45.100 0.094 0.000 0.776 186 G HN 0.335 nan 8.290 nan 0.000 0.542 187 R N 0.599 121.110 120.500 0.018 0.000 2.083 187 R HA -0.010 4.330 4.340 0.000 0.000 0.237 187 R C 2.776 179.111 176.300 0.058 0.000 1.137 187 R CA 1.695 57.828 56.100 0.055 0.000 0.951 187 R CB -0.444 29.857 30.300 0.002 0.000 0.851 187 R HN 0.252 nan 8.270 nan 0.000 0.434 188 A N 0.377 123.186 122.820 -0.019 0.000 1.902 188 A HA -0.086 4.234 4.320 0.000 0.000 0.217 188 A C 2.313 179.861 177.584 -0.059 0.000 1.181 188 A CA 1.579 53.578 52.037 -0.064 0.000 0.623 188 A CB -0.602 18.313 19.000 -0.143 0.000 0.818 188 A HN 0.238 nan 8.150 nan 0.000 0.443 189 V N -0.978 118.905 119.914 -0.052 0.000 2.255 189 V HA -0.317 3.803 4.120 0.000 0.000 0.247 189 V C 2.413 178.527 176.094 0.033 0.000 1.051 189 V CA 2.313 64.605 62.300 -0.014 0.000 1.018 189 V CB -1.136 30.652 31.823 -0.057 0.000 0.641 189 V HN 0.747 nan 8.190 nan 0.000 0.445 190 Y N 1.520 121.802 120.300 -0.031 0.000 2.128 190 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 190 Y C 2.547 178.439 175.900 -0.013 0.000 1.154 190 Y CA 2.049 60.140 58.100 -0.015 0.000 1.149 190 Y CB -0.378 38.080 38.460 -0.004 0.000 0.976 190 Y HN 0.291 nan 8.280 nan 0.000 0.505 191 E N -0.563 119.409 120.200 -0.380 0.000 2.150 191 E HA -0.181 4.169 4.350 0.000 0.000 0.193 191 E C 2.470 178.907 176.600 -0.272 0.000 0.985 191 E CA 1.285 57.423 56.400 -0.437 0.000 0.814 191 E CB -0.821 28.761 29.700 -0.197 0.000 0.752 191 E HN 0.558 nan 8.360 nan 0.000 0.466 192 C N 0.652 119.855 119.300 -0.162 0.000 2.453 192 C HA -0.038 4.422 4.460 0.000 0.000 0.277 192 C C 2.845 177.768 174.990 -0.112 0.000 1.262 192 C CA 0.291 59.245 59.018 -0.107 0.000 1.718 192 C CB -1.073 26.633 27.740 -0.057 0.000 2.031 192 C HN 0.351 nan 8.230 nan 0.000 0.480 193 L N 1.240 122.402 121.223 -0.101 0.000 2.093 193 L HA -0.133 4.207 4.340 0.000 0.000 0.208 193 L C 2.890 179.701 176.870 -0.099 0.000 1.085 193 L CA 1.637 56.433 54.840 -0.073 0.000 0.755 193 L CB -0.699 41.351 42.059 -0.015 0.000 0.904 193 L HN 0.479 nan 8.230 nan 0.000 0.435 194 R N 0.347 120.738 120.500 -0.181 0.000 2.189 194 R HA -0.040 4.300 4.340 0.000 0.000 0.218 194 R C 1.900 178.123 176.300 -0.127 0.000 1.074 194 R CA 1.212 57.213 56.100 -0.165 0.000 0.991 194 R CB -0.651 29.441 30.300 -0.346 0.000 0.883 194 R HN 0.227 nan 8.270 nan 0.000 0.457 195 G N -0.554 108.162 108.800 -0.141 0.000 2.880 195 G HA2 0.248 4.208 3.960 0.000 0.000 0.209 195 G HA3 0.248 4.208 3.960 0.000 0.000 0.209 195 G C 0.900 175.750 174.900 -0.083 0.000 1.157 195 G CA 0.298 45.333 45.100 -0.108 0.000 0.779 195 G HN 0.579 nan 8.290 nan 0.000 0.539 196 G N -0.776 107.977 108.800 -0.079 0.000 2.425 196 G HA2 -0.161 3.799 3.960 0.000 0.000 0.177 196 G HA3 -0.161 3.799 3.960 0.000 0.000 0.177 196 G C 0.274 175.129 174.900 -0.075 0.000 0.999 196 G CA -0.375 44.685 45.100 -0.067 0.000 0.723 196 G HN 0.310 nan 8.290 nan 0.000 0.491 197 L N 1.617 122.793 121.223 -0.078 0.000 2.426 197 L HA 0.329 4.669 4.340 0.000 0.000 0.271 197 L C 1.082 177.878 176.870 -0.123 0.000 1.169 197 L CA -0.542 54.255 54.840 -0.072 0.000 0.836 197 L CB 0.602 42.637 42.059 -0.041 0.000 1.112 197 L HN 0.025 nan 8.230 nan 0.000 0.465 198 D N 1.667 121.949 120.400 -0.196 0.000 2.162 198 D HA 0.024 4.664 4.640 0.000 0.000 0.203 198 D C -0.059 175.907 176.300 -0.557 0.000 0.967 198 D CA 1.500 55.236 54.000 -0.441 0.000 0.840 198 D CB 0.274 40.684 40.800 -0.650 0.000 0.972 198 D HN 0.153 nan 8.370 nan 0.000 0.482 199 F N 0.024 119.941 119.950 -0.056 0.000 2.588 199 F HA 0.313 4.840 4.527 0.000 0.000 0.314 199 F C 0.707 176.368 175.800 -0.233 0.000 1.069 199 F CA -1.026 56.879 58.000 -0.158 0.000 0.931 199 F CB 1.785 40.646 39.000 -0.232 0.000 1.260 199 F HN -0.336 nan 8.300 nan 0.000 0.465 203 D N 1.190 121.719 120.400 0.215 0.000 2.400 203 D HA -0.024 4.616 4.640 0.000 0.000 0.238 203 D C 1.567 177.860 176.300 -0.012 0.000 1.157 203 D CA 0.074 54.130 54.000 0.094 0.000 0.889 203 D CB 1.034 41.904 40.800 0.116 0.000 1.199 203 D HN 0.410 nan 8.370 nan 0.000 0.436 204 E N 2.498 122.570 120.200 -0.213 0.000 2.171 204 E HA -0.276 4.074 4.350 0.000 0.000 0.197 204 E C 0.687 177.183 176.600 -0.173 0.000 0.997 204 E CA 1.312 57.478 56.400 -0.391 0.000 0.810 204 E CB -0.370 28.724 29.700 -1.011 0.000 0.738 204 E HN 0.505 nan 8.360 nan 0.000 0.467 205 N N 0.920 119.571 118.700 -0.082 0.000 2.280 205 N HA 0.011 4.751 4.740 0.000 0.000 0.192 205 N C 0.021 175.564 175.510 0.055 0.000 1.109 205 N CA -0.080 52.960 53.050 -0.017 0.000 0.855 205 N CB 0.170 38.657 38.487 0.001 0.000 0.974 205 N HN -0.045 nan 8.380 nan 0.000 0.482 206 V N 1.908 121.868 119.914 0.077 0.000 2.370 206 V HA 0.172 4.292 4.120 0.000 0.000 0.257 206 V C 0.305 176.441 176.094 0.069 0.000 1.064 206 V CA -0.135 62.230 62.300 0.109 0.000 0.975 206 V CB -0.526 31.372 31.823 0.125 0.000 1.067 206 V HN 0.311 nan 8.190 nan 0.000 0.485 207 N N 2.505 121.231 118.700 0.043 0.000 2.833 207 N HA 0.246 4.986 4.740 0.000 0.000 0.168 207 N C -0.181 175.355 175.510 0.044 0.000 1.383 207 N CA -0.367 52.703 53.050 0.032 0.000 1.103 207 N CB 0.623 39.104 38.487 -0.010 0.000 1.235 207 N HN 0.496 nan 8.380 nan 0.000 0.437 208 S N 0.255 115.953 115.700 -0.002 0.000 2.672 208 S HA 0.468 4.939 4.470 0.000 0.000 0.291 208 S C -1.713 172.804 174.600 -0.139 0.000 1.145 208 S CA -0.418 57.781 58.200 -0.001 0.000 1.013 208 S CB 1.170 64.480 63.200 0.183 0.000 1.017 208 S HN 0.250 nan 8.310 nan 0.000 0.487 209 Q N 3.447 123.038 119.800 -0.348 0.000 2.495 209 Q HA 0.476 4.816 4.340 0.000 0.000 0.287 209 Q C -2.084 173.619 176.000 -0.495 0.000 1.078 209 Q CA -1.838 53.677 55.803 -0.481 0.000 0.793 209 Q CB 1.694 29.965 28.738 -0.778 0.000 1.459 209 Q HN 0.266 nan 8.270 nan 0.000 0.422 210 P HA -0.186 nan 4.420 nan 0.000 0.217 210 P C 0.554 177.803 177.300 -0.085 0.000 1.148 210 P CA 1.376 64.407 63.100 -0.114 0.000 0.828 210 P CB 0.024 31.730 31.700 0.011 0.000 0.783 211 F N -2.495 117.470 119.950 0.024 0.000 2.558 211 F HA 0.284 4.811 4.527 0.000 0.000 0.298 211 F C 0.969 176.789 175.800 0.032 0.000 1.119 211 F CA 0.067 58.085 58.000 0.030 0.000 1.451 211 F CB -0.559 38.463 39.000 0.037 0.000 1.091 211 F HN -0.185 nan 8.300 nan 0.000 0.563 212 M N 1.363 120.716 119.600 -0.412 0.000 2.387 212 M HA 0.323 4.803 4.480 0.000 0.000 0.215 212 M C -1.489 174.646 176.300 -0.276 0.000 0.973 212 M CA -0.504 54.672 55.300 -0.206 0.000 0.924 212 M CB 0.963 33.549 32.600 -0.024 0.000 2.471 212 M HN -0.191 nan 8.290 nan 0.000 0.445 213 R N 3.749 124.146 120.500 -0.172 0.000 2.490 213 R HA 0.257 4.597 4.340 0.000 0.000 0.278 213 R C 1.098 177.296 176.300 -0.171 0.000 1.069 213 R CA -0.188 55.807 56.100 -0.176 0.000 1.080 213 R CB 0.545 30.718 30.300 -0.212 0.000 1.030 213 R HN 0.954 nan 8.270 nan 0.000 0.491 214 W N 4.022 125.210 121.300 -0.187 0.000 2.338 214 W HA -0.157 4.503 4.660 0.000 0.000 0.304 214 W C 1.067 177.408 176.519 -0.297 0.000 1.212 214 W CA 0.789 57.998 57.345 -0.226 0.000 1.264 214 W CB -0.456 28.791 29.460 -0.355 0.000 1.142 214 W HN 0.540 nan 8.180 nan 0.000 0.512 215 R N 0.916 120.609 120.500 -1.347 0.000 2.115 215 R HA -0.109 4.231 4.340 0.000 0.000 0.226 215 R C 1.769 177.777 176.300 -0.486 0.000 1.100 215 R CA 1.648 56.992 56.100 -1.260 0.000 0.980 215 R CB -0.290 29.036 30.300 -1.624 0.000 0.875 215 R HN -0.008 nan 8.270 nan 0.000 0.445 216 D N 0.089 120.271 120.400 -0.363 0.000 2.117 216 D HA -0.192 4.448 4.640 0.000 0.000 0.197 216 D C 1.843 178.156 176.300 0.022 0.000 0.987 216 D CA 1.028 54.922 54.000 -0.178 0.000 0.829 216 D CB -0.171 40.595 40.800 -0.057 0.000 0.961 216 D HN 0.231 nan 8.370 nan 0.000 0.460 217 R N -0.191 120.378 120.500 0.115 0.000 2.070 217 R HA -0.153 4.187 4.340 0.000 0.000 0.233 217 R C 2.258 178.741 176.300 0.306 0.000 1.137 217 R CA 1.068 57.310 56.100 0.237 0.000 0.945 217 R CB -0.383 30.017 30.300 0.166 0.000 0.845 217 R HN 0.009 nan 8.270 nan 0.000 0.430 218 F N 1.275 121.251 119.950 0.044 0.000 2.063 218 F HA -0.250 4.277 4.527 0.000 0.000 0.298 218 F C 2.311 178.116 175.800 0.009 0.000 1.109 218 F CA 1.222 59.266 58.000 0.074 0.000 1.212 218 F CB -0.885 38.206 39.000 0.153 0.000 0.973 218 F HN 0.072 nan 8.300 nan 0.000 0.480 219 L N -1.712 119.573 121.223 0.104 0.000 2.017 219 L HA -0.263 4.077 4.340 0.000 0.000 0.208 219 L C 2.531 179.367 176.870 -0.056 0.000 1.073 219 L CA 1.444 56.249 54.840 -0.059 0.000 0.745 219 L CB -0.596 41.307 42.059 -0.260 0.000 0.894 219 L HN 0.053 nan 8.230 nan 0.000 0.432 220 F N -0.959 119.020 119.950 0.048 0.000 2.186 220 F HA -0.168 4.359 4.527 0.000 0.000 0.299 220 F C 2.381 178.187 175.800 0.009 0.000 1.090 220 F CA 0.877 58.897 58.000 0.033 0.000 1.307 220 F CB -0.963 38.064 39.000 0.046 0.000 1.019 220 F HN -0.197 nan 8.300 nan 0.000 0.489 221 V N -0.154 119.857 119.914 0.161 0.000 2.407 221 V HA -0.290 3.830 4.120 0.000 0.000 0.248 221 V C 2.591 178.652 176.094 -0.056 0.000 1.055 221 V CA 1.620 63.910 62.300 -0.018 0.000 1.049 221 V CB -1.310 30.404 31.823 -0.180 0.000 0.662 221 V HN 0.341 nan 8.190 nan 0.000 0.455 222 A N -0.499 122.301 122.820 -0.033 0.000 1.883 222 A HA -0.310 4.010 4.320 0.000 0.000 0.217 222 A C 2.291 179.838 177.584 -0.061 0.000 1.186 222 A CA 2.188 54.161 52.037 -0.107 0.000 0.624 222 A CB -0.568 18.459 19.000 0.046 0.000 0.822 222 A HN 0.612 nan 8.150 nan 0.000 0.444 223 E N -0.300 119.948 120.200 0.081 0.000 2.058 223 E HA -0.174 4.176 4.350 0.000 0.000 0.194 223 E C 2.231 178.874 176.600 0.071 0.000 0.997 223 E CA 1.128 57.603 56.400 0.126 0.000 0.801 223 E CB -0.261 29.524 29.700 0.141 0.000 0.746 223 E HN 0.549 nan 8.360 nan 0.000 0.450 224 A N 1.144 123.996 122.820 0.053 0.000 1.883 224 A HA -0.190 4.130 4.320 0.000 0.000 0.217 224 A C 2.184 179.814 177.584 0.076 0.000 1.186 224 A CA 1.463 53.549 52.037 0.081 0.000 0.624 224 A CB -0.713 18.347 19.000 0.100 0.000 0.822 224 A HN 0.323 nan 8.150 nan 0.000 0.444 225 I N -1.769 118.770 120.570 -0.052 0.000 2.151 225 I HA -0.313 3.857 4.170 0.000 0.000 0.243 225 I C 2.374 178.448 176.117 -0.072 0.000 1.080 225 I CA 1.629 62.853 61.300 -0.127 0.000 1.339 225 I CB -0.423 37.370 38.000 -0.345 0.000 1.039 225 I HN 0.408 nan 8.210 nan 0.000 0.409 226 Y N 0.554 120.893 120.300 0.066 0.000 2.314 226 Y HA -0.145 4.406 4.550 0.000 0.000 0.293 226 Y C 2.485 178.410 175.900 0.042 0.000 1.129 226 Y CA 0.833 58.962 58.100 0.047 0.000 1.201 226 Y CB -0.686 37.794 38.460 0.033 0.000 0.999 226 Y HN 0.090 nan 8.280 nan 0.000 0.541 227 K N 0.358 120.857 120.400 0.165 0.000 2.002 227 K HA -0.164 4.156 4.320 0.000 0.000 0.209 227 K C 2.336 179.047 176.600 0.184 0.000 1.048 227 K CA 1.337 57.670 56.287 0.077 0.000 0.930 227 K CB -0.301 32.103 32.500 -0.161 0.000 0.714 227 K HN 0.205 nan 8.250 nan 0.000 0.438 228 A N 1.016 124.004 122.820 0.281 0.000 1.933 228 A HA -0.240 4.080 4.320 0.000 0.000 0.218 228 A C 2.104 179.769 177.584 0.134 0.000 1.175 228 A CA 1.739 53.927 52.037 0.252 0.000 0.628 228 A CB -0.656 18.458 19.000 0.191 0.000 0.814 228 A HN 0.584 nan 8.150 nan 0.000 0.444 229 Q N -0.554 119.320 119.800 0.122 0.000 2.050 229 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 229 Q C 2.195 178.252 176.000 0.096 0.000 0.980 229 Q CA 1.749 57.612 55.803 0.101 0.000 0.840 229 Q CB -0.353 28.469 28.738 0.140 0.000 0.898 229 Q HN 0.608 nan 8.270 nan 0.000 0.424 230 A N 0.594 123.481 122.820 0.112 0.000 1.933 230 A HA -0.233 4.087 4.320 0.000 0.000 0.218 230 A C 1.882 179.510 177.584 0.072 0.000 1.175 230 A CA 1.627 53.713 52.037 0.081 0.000 0.628 230 A CB -0.643 18.401 19.000 0.073 0.000 0.814 230 A HN 0.620 nan 8.150 nan 0.000 0.444 231 E N -0.438 119.820 120.200 0.096 0.000 2.072 231 E HA -0.167 4.183 4.350 0.000 0.000 0.191 231 E C 2.003 178.641 176.600 0.062 0.000 0.985 231 E CA 1.816 58.272 56.400 0.093 0.000 0.801 231 E CB -0.064 29.728 29.700 0.153 0.000 0.750 231 E HN 0.732 nan 8.360 nan 0.000 0.452 232 T N -3.957 110.630 114.554 0.054 0.000 3.051 232 T HA 0.236 4.586 4.350 0.000 0.000 0.255 232 T C 1.565 176.278 174.700 0.022 0.000 1.085 232 T CA 0.637 62.754 62.100 0.028 0.000 1.109 232 T CB 0.480 69.355 68.868 0.012 0.000 0.921 232 T HN 0.331 nan 8.240 nan 0.000 0.488 233 G N 1.310 110.128 108.800 0.029 0.000 2.189 233 G HA2 -0.243 3.717 3.960 0.000 0.000 0.267 233 G HA3 -0.243 3.717 3.960 0.000 0.000 0.267 233 G C -0.213 174.696 174.900 0.014 0.000 0.975 233 G CA 0.357 45.471 45.100 0.024 0.000 0.644 233 G HN 0.676 nan 8.290 nan 0.000 0.537 234 E N -0.410 119.793 120.200 0.005 0.000 2.214 234 E HA 0.520 4.870 4.350 0.000 0.000 0.274 234 E C 0.323 176.912 176.600 -0.017 0.000 0.977 234 E CA -1.024 55.366 56.400 -0.017 0.000 0.827 234 E CB 2.328 32.003 29.700 -0.042 0.000 1.130 234 E HN 0.056 nan 8.360 nan 0.000 0.394 235 V N 3.912 123.807 119.914 -0.032 0.000 2.540 235 V HA -0.027 4.093 4.120 0.000 0.000 0.297 235 V C 0.244 176.292 176.094 -0.076 0.000 1.024 235 V CA 0.540 62.824 62.300 -0.026 0.000 1.105 235 V CB -0.038 31.769 31.823 -0.026 0.000 0.938 235 V HN 0.514 nan 8.190 nan 0.000 0.482 236 K N 3.272 123.652 120.400 -0.033 0.000 2.340 236 K HA 0.846 5.166 4.320 0.000 0.000 0.244 236 K C 0.022 176.635 176.600 0.021 0.000 0.973 236 K CA -0.435 55.818 56.287 -0.056 0.000 0.828 236 K CB 2.390 34.878 32.500 -0.020 0.000 1.226 236 K HN 0.831 nan 8.250 nan 0.000 0.437 237 G N 0.169 109.032 108.800 0.104 0.000 2.692 237 G HA2 0.396 4.356 3.960 0.000 0.000 0.291 237 G HA3 0.396 4.356 3.960 0.000 0.000 0.291 237 G C -1.956 173.137 174.900 0.322 0.000 1.423 237 G CA -0.301 44.967 45.100 0.280 0.000 0.843 237 G HN 0.562 nan 8.290 nan 0.000 0.486 238 H N 0.355 119.493 119.070 0.113 0.000 2.934 238 H HA 0.320 4.876 4.556 0.000 0.000 0.340 238 H C -1.181 174.157 175.328 0.017 0.000 1.008 238 H CA -0.591 55.447 56.048 -0.016 0.000 1.317 238 H CB 1.356 31.103 29.762 -0.025 0.000 1.670 238 H HN 0.387 nan 8.280 nan 0.000 0.516 239 Y N 5.565 125.609 120.300 -0.426 0.000 2.680 239 Y HA 0.122 4.672 4.550 0.000 0.000 0.356 239 Y C 0.682 176.447 175.900 -0.225 0.000 1.122 239 Y CA -0.593 57.322 58.100 -0.308 0.000 1.509 239 Y CB -0.662 37.589 38.460 -0.348 0.000 1.245 239 Y HN 0.323 nan 8.280 nan 0.000 0.513 240 L N 3.700 124.931 121.223 0.013 0.000 2.360 240 L HA 0.151 4.492 4.340 0.000 0.000 0.276 240 L C 0.655 177.531 176.870 0.009 0.000 1.121 240 L CA 0.060 54.818 54.840 -0.138 0.000 0.845 240 L CB 0.387 41.985 42.059 -0.768 0.000 1.143 240 L HN 0.620 nan 8.230 nan 0.000 0.452 241 N N 1.874 120.667 118.700 0.155 0.000 2.411 241 N HA 0.209 4.949 4.740 0.000 0.000 0.259 241 N C 0.570 176.225 175.510 0.241 0.000 1.103 241 N CA -0.120 53.043 53.050 0.189 0.000 0.954 241 N CB 1.093 39.673 38.487 0.155 0.000 1.085 241 N HN 0.774 nan 8.380 nan 0.000 0.485 242 A N 2.665 125.584 122.820 0.165 0.000 2.238 242 A HA 0.066 4.386 4.320 0.000 0.000 0.210 242 A C 0.684 178.293 177.584 0.040 0.000 1.179 242 A CA 0.026 52.104 52.037 0.067 0.000 0.827 242 A CB 0.015 19.026 19.000 0.019 0.000 0.856 242 A HN 0.588 nan 8.150 nan 0.000 0.488 243 T N 1.824 116.450 114.554 0.121 0.000 2.866 243 T HA 0.434 4.784 4.350 0.000 0.000 0.293 243 T C 0.202 174.890 174.700 -0.019 0.000 1.005 243 T CA 0.947 63.100 62.100 0.088 0.000 1.162 243 T CB 0.539 69.390 68.868 -0.029 0.000 0.968 243 T HN 0.748 nan 8.240 nan 0.000 0.530 244 A N 2.501 125.304 122.820 -0.028 0.000 2.588 244 A HA 0.801 5.121 4.320 0.000 0.000 0.290 244 A C 1.277 178.826 177.584 -0.058 0.000 1.136 244 A CA -0.301 51.686 52.037 -0.084 0.000 0.681 244 A CB 0.583 19.486 19.000 -0.161 0.000 1.282 244 A HN 0.745 nan 8.150 nan 0.000 0.421 245 G N -0.673 108.088 108.800 -0.066 0.000 2.421 245 G HA2 0.326 4.286 3.960 0.000 0.000 0.217 245 G HA3 0.326 4.286 3.960 0.000 0.000 0.217 245 G C 0.708 175.582 174.900 -0.044 0.000 1.143 245 G CA 1.859 46.930 45.100 -0.048 0.000 0.784 245 G HN 1.634 nan 8.290 nan 0.000 0.541 246 T N -4.128 110.391 114.554 -0.057 0.000 2.906 246 T HA 0.311 4.661 4.350 0.000 0.000 0.295 246 T C 0.953 175.612 174.700 -0.069 0.000 1.075 246 T CA -0.231 61.837 62.100 -0.053 0.000 1.005 246 T CB 1.416 70.253 68.868 -0.052 0.000 1.136 246 T HN -0.052 nan 8.240 nan 0.000 0.498 247 C N 0.674 119.937 119.300 -0.062 0.000 2.413 247 C HA -0.025 4.435 4.460 0.000 0.000 0.277 247 C C 2.604 177.528 174.990 -0.111 0.000 1.265 247 C CA 0.837 59.805 59.018 -0.082 0.000 1.752 247 C CB -1.387 26.315 27.740 -0.064 0.000 1.998 247 C HN 1.006 nan 8.230 nan 0.000 0.489 248 E N 0.918 121.062 120.200 -0.093 0.000 2.077 248 E HA -0.139 4.211 4.350 0.000 0.000 0.193 248 E C 2.258 178.775 176.600 -0.138 0.000 0.989 248 E CA 0.969 57.309 56.400 -0.099 0.000 0.800 248 E CB -0.266 29.395 29.700 -0.066 0.000 0.746 248 E HN 0.540 nan 8.360 nan 0.000 0.452 249 E N 0.187 120.297 120.200 -0.150 0.000 2.047 249 E HA -0.156 4.194 4.350 0.000 0.000 0.191 249 E C 2.044 178.447 176.600 -0.329 0.000 0.987 249 E CA 0.735 56.998 56.400 -0.227 0.000 0.799 249 E CB -0.311 29.270 29.700 -0.198 0.000 0.752 249 E HN 0.313 nan 8.360 nan 0.000 0.449 250 M N -0.033 119.417 119.600 -0.249 0.000 2.073 250 M HA -0.230 4.250 4.480 0.000 0.000 0.258 250 M C 1.991 178.110 176.300 -0.301 0.000 1.070 250 M CA 1.549 56.699 55.300 -0.249 0.000 1.103 250 M CB -0.033 32.465 32.600 -0.171 0.000 1.321 250 M HN 0.041 nan 8.290 nan 0.000 0.405 251 M N 0.009 119.436 119.600 -0.288 0.000 2.159 251 M HA -0.179 4.301 4.480 0.000 0.000 0.263 251 M C 1.970 178.069 176.300 -0.334 0.000 1.063 251 M CA 1.723 56.809 55.300 -0.357 0.000 1.110 251 M CB -1.244 31.184 32.600 -0.287 0.000 1.374 251 M HN 0.275 nan 8.290 nan 0.000 0.411 252 K N -0.103 120.131 120.400 -0.277 0.000 2.063 252 K HA -0.153 4.168 4.320 0.000 0.000 0.208 252 K C 2.138 178.556 176.600 -0.304 0.000 1.048 252 K CA 1.411 57.568 56.287 -0.217 0.000 0.928 252 K CB -0.049 32.352 32.500 -0.164 0.000 0.713 252 K HN 0.305 nan 8.250 nan 0.000 0.442 253 R N -0.134 119.997 120.500 -0.616 0.000 2.075 253 R HA -0.071 4.269 4.340 0.000 0.000 0.232 253 R C 2.358 178.637 176.300 -0.035 0.000 1.126 253 R CA 1.197 56.885 56.100 -0.687 0.000 0.963 253 R CB -0.313 29.462 30.300 -0.874 0.000 0.858 253 R HN 0.173 nan 8.270 nan 0.000 0.435 254 A N 1.204 123.948 122.820 -0.128 0.000 1.902 254 A HA -0.036 4.284 4.320 0.000 0.000 0.217 254 A C 1.423 179.040 177.584 0.055 0.000 1.181 254 A CA 0.806 52.806 52.037 -0.061 0.000 0.623 254 A CB -0.397 18.390 19.000 -0.356 0.000 0.818 254 A HN 0.048 nan 8.150 nan 0.000 0.443 258 K N 0.551 121.091 120.400 0.232 0.000 2.044 258 K HA -0.202 4.118 4.320 0.000 0.000 0.210 258 K C 1.319 178.018 176.600 0.165 0.000 1.049 258 K CA 1.920 58.325 56.287 0.198 0.000 0.927 258 K CB -0.141 32.502 32.500 0.239 0.000 0.713 258 K HN 0.462 nan 8.250 nan 0.000 0.443 259 E N 0.555 120.858 120.200 0.172 0.000 2.338 259 E HA -0.124 4.226 4.350 0.000 0.000 0.197 259 E C 1.964 178.649 176.600 0.141 0.000 1.007 259 E CA 0.680 57.164 56.400 0.140 0.000 0.849 259 E CB 0.053 29.831 29.700 0.129 0.000 0.774 259 E HN 0.434 nan 8.360 nan 0.000 0.506 260 L N -0.516 120.812 121.223 0.176 0.000 2.446 260 L HA 0.112 4.452 4.340 0.000 0.000 0.219 260 L C 1.450 178.463 176.870 0.240 0.000 1.116 260 L CA 0.516 55.475 54.840 0.199 0.000 0.844 260 L CB -0.059 42.123 42.059 0.205 0.000 0.970 260 L HN 0.198 nan 8.230 nan 0.000 0.457 261 G N 0.803 109.720 108.800 0.196 0.000 2.143 261 G HA2 -0.254 3.707 3.960 0.000 0.000 0.248 261 G HA3 -0.254 3.707 3.960 0.000 0.000 0.248 261 G C 0.355 175.392 174.900 0.229 0.000 0.991 261 G CA 0.246 45.464 45.100 0.198 0.000 0.689 261 G HN 0.246 nan 8.290 nan 0.000 0.522 262 V N -2.170 117.849 119.914 0.176 0.000 2.834 262 V HA 0.689 4.809 4.120 0.000 0.000 0.301 262 V C 0.079 176.230 176.094 0.094 0.000 1.066 262 V CA -0.871 61.486 62.300 0.096 0.000 1.052 262 V CB 1.153 32.983 31.823 0.011 0.000 1.021 262 V HN 0.053 nan 8.190 nan 0.000 0.480 263 P HA 0.193 nan 4.420 nan 0.000 0.220 263 P C 0.173 177.512 177.300 0.065 0.000 1.152 263 P CA 0.931 64.085 63.100 0.090 0.000 0.812 263 P CB 0.497 32.278 31.700 0.135 0.000 0.792 264 I N -0.485 120.128 120.570 0.072 0.000 2.722 264 I HA 0.378 4.548 4.170 0.000 0.000 0.292 264 I C -1.221 174.913 176.117 0.028 0.000 1.267 264 I CA -1.568 59.746 61.300 0.024 0.000 1.036 264 I CB 2.277 40.275 38.000 -0.003 0.000 1.281 264 I HN -0.236 nan 8.210 nan 0.000 0.423 265 I N 4.605 125.173 120.570 -0.004 0.000 3.108 265 I HA 0.693 4.863 4.170 0.000 0.000 0.312 265 I C -0.920 175.203 176.117 0.010 0.000 1.095 265 I CA -0.938 60.373 61.300 0.018 0.000 1.000 265 I CB 2.191 40.220 38.000 0.049 0.000 1.229 265 I HN 0.710 nan 8.210 nan 0.000 0.454 266 M N 1.795 121.442 119.600 0.078 0.000 2.690 266 M HA 0.653 5.133 4.480 0.000 0.000 0.302 266 M C -1.559 174.849 176.300 0.180 0.000 1.234 266 M CA -0.530 54.848 55.300 0.130 0.000 0.853 266 M CB 2.234 34.979 32.600 0.242 0.000 1.748 266 M HN 0.808 nan 8.290 nan 0.000 0.469 267 H N -0.218 118.878 119.070 0.043 0.000 2.954 267 H HA 0.431 4.987 4.556 0.000 0.000 0.361 267 H C -1.967 173.398 175.328 0.062 0.000 1.122 267 H CA -0.523 55.542 56.048 0.027 0.000 1.217 267 H CB 1.720 31.482 29.762 0.000 0.000 1.776 267 H HN 0.767 nan 8.280 nan 0.000 0.533 268 D N 5.164 125.284 120.400 -0.467 0.000 2.422 268 D HA -0.004 4.636 4.640 0.000 0.000 0.227 268 D C 0.793 176.761 176.300 -0.553 0.000 1.190 268 D CA -0.191 53.606 54.000 -0.338 0.000 0.905 268 D CB -0.105 40.545 40.800 -0.249 0.000 1.034 268 D HN 0.637 nan 8.370 nan 0.000 0.507 269 Y N 0.931 120.975 120.300 -0.427 0.000 2.421 269 Y HA -0.031 4.519 4.550 0.000 0.000 0.292 269 Y C 1.259 176.889 175.900 -0.450 0.000 1.136 269 Y CA 0.822 58.716 58.100 -0.343 0.000 1.255 269 Y CB -0.389 37.954 38.460 -0.194 0.000 0.991 269 Y HN 0.232 nan 8.280 nan 0.000 0.552 270 L N 0.298 121.002 121.223 -0.863 0.000 2.298 270 L HA -0.006 4.334 4.340 0.000 0.000 0.209 270 L C 2.547 179.161 176.870 -0.428 0.000 1.084 270 L CA 1.246 55.613 54.840 -0.789 0.000 0.816 270 L CB -0.526 41.089 42.059 -0.741 0.000 0.967 270 L HN 0.418 nan 8.230 nan 0.000 0.460 271 T N -3.852 110.502 114.554 -0.333 0.000 2.978 271 T HA 0.021 4.371 4.350 0.000 0.000 0.262 271 T C 1.869 176.454 174.700 -0.191 0.000 1.063 271 T CA 0.787 62.754 62.100 -0.221 0.000 1.140 271 T CB -0.353 68.411 68.868 -0.172 0.000 0.886 271 T HN 0.276 nan 8.240 nan 0.000 0.470 272 G N 1.278 109.933 108.800 -0.241 0.000 2.396 272 G HA2 0.447 4.407 3.960 0.000 0.000 0.214 272 G HA3 0.447 4.407 3.960 0.000 0.000 0.214 272 G C 0.866 175.746 174.900 -0.033 0.000 1.166 272 G CA 0.217 45.258 45.100 -0.098 0.000 0.793 272 G HN 1.235 nan 8.290 nan 0.000 0.533 273 G N -1.875 106.853 108.800 -0.120 0.000 2.539 273 G HA2 -0.009 3.951 3.960 0.000 0.000 0.686 273 G HA3 -0.009 3.951 3.960 0.000 0.000 0.686 273 G C 0.138 174.990 174.900 -0.081 0.000 1.258 273 G CA -0.192 44.813 45.100 -0.158 0.000 0.846 273 G HN 0.067 nan 8.290 nan 0.000 0.647 274 F N 0.660 120.613 119.950 0.004 0.000 2.126 274 F HA -0.042 4.485 4.527 0.000 0.000 0.299 274 F C 3.135 178.954 175.800 0.031 0.000 1.096 274 F CA 2.410 60.422 58.000 0.019 0.000 1.255 274 F CB -0.722 38.238 39.000 -0.066 0.000 0.997 274 F HN 0.561 nan 8.300 nan 0.000 0.479 275 T N -0.181 114.490 114.554 0.196 0.000 2.674 275 T HA -0.194 4.156 4.350 0.000 0.000 0.265 275 T C 2.311 177.050 174.700 0.065 0.000 1.039 275 T CA 1.485 63.653 62.100 0.114 0.000 1.150 275 T CB -0.752 68.163 68.868 0.079 0.000 0.864 275 T HN 0.285 nan 8.240 nan 0.000 0.427 276 A N 1.871 124.720 122.820 0.049 0.000 1.933 276 A HA -0.140 4.180 4.320 0.000 0.000 0.218 276 A C 2.260 179.786 177.584 -0.097 0.000 1.175 276 A CA 1.579 53.605 52.037 -0.018 0.000 0.628 276 A CB -0.771 18.234 19.000 0.009 0.000 0.814 276 A HN 0.550 nan 8.150 nan 0.000 0.444 277 N N -0.476 118.230 118.700 0.010 0.000 2.084 277 N HA -0.145 4.595 4.740 0.000 0.000 0.190 277 N C 1.661 177.167 175.510 -0.006 0.000 1.030 277 N CA 2.067 55.107 53.050 -0.017 0.000 0.849 277 N CB -0.164 38.457 38.487 0.225 0.000 1.012 277 N HN 0.440 nan 8.380 nan 0.000 0.423 278 T N 0.272 114.868 114.554 0.071 0.000 2.684 278 T HA -0.089 4.261 4.350 0.000 0.000 0.267 278 T C 2.149 176.858 174.700 0.015 0.000 1.036 278 T CA 1.421 63.558 62.100 0.062 0.000 1.148 278 T CB -0.487 68.438 68.868 0.095 0.000 0.863 278 T HN 0.192 nan 8.240 nan 0.000 0.436 279 S N 1.265 116.964 115.700 -0.002 0.000 2.372 279 S HA -0.118 4.352 4.470 0.000 0.000 0.227 279 S C 1.950 176.540 174.600 -0.016 0.000 1.044 279 S CA 1.131 59.323 58.200 -0.013 0.000 1.050 279 S CB -0.600 62.580 63.200 -0.034 0.000 0.901 279 S HN 0.267 nan 8.310 nan 0.000 0.447 280 L N 1.639 122.810 121.223 -0.087 0.000 2.017 280 L HA -0.002 4.338 4.340 0.000 0.000 0.208 280 L C 2.389 179.259 176.870 -0.001 0.000 1.073 280 L CA 1.949 56.734 54.840 -0.092 0.000 0.745 280 L CB -1.116 40.780 42.059 -0.272 0.000 0.894 280 L HN 0.257 nan 8.230 nan 0.000 0.432 281 A N -0.367 122.436 122.820 -0.029 0.000 1.908 281 A HA -0.216 4.104 4.320 0.000 0.000 0.218 281 A C 2.279 179.851 177.584 -0.019 0.000 1.181 281 A CA 2.195 54.217 52.037 -0.025 0.000 0.627 281 A CB -0.910 18.071 19.000 -0.032 0.000 0.818 281 A HN 0.518 nan 8.150 nan 0.000 0.445 282 I N -2.228 118.344 120.570 0.003 0.000 2.226 282 I HA -0.255 3.916 4.170 0.000 0.000 0.245 282 I C 2.445 178.569 176.117 0.011 0.000 1.100 282 I CA 1.690 62.988 61.300 -0.004 0.000 1.374 282 I CB -0.382 37.623 38.000 0.007 0.000 1.057 282 I HN 0.547 nan 8.210 nan 0.000 0.413 283 Y N 0.932 121.201 120.300 -0.050 0.000 2.181 283 Y HA -0.315 4.235 4.550 0.000 0.000 0.288 283 Y C 2.709 178.594 175.900 -0.024 0.000 1.146 283 Y CA 1.661 59.740 58.100 -0.035 0.000 1.164 283 Y CB -0.338 38.099 38.460 -0.038 0.000 0.982 283 Y HN 0.185 nan 8.280 nan 0.000 0.515 284 C N 0.162 119.517 119.300 0.093 0.000 2.440 284 C HA -0.118 4.342 4.460 0.000 0.000 0.278 284 C C 2.719 177.668 174.990 -0.068 0.000 1.295 284 C CA 1.301 60.347 59.018 0.046 0.000 1.738 284 C CB -1.213 26.573 27.740 0.077 0.000 1.987 284 C HN 0.570 nan 8.230 nan 0.000 0.492 285 R N 1.963 122.367 120.500 -0.160 0.000 2.083 285 R HA -0.113 4.227 4.340 0.000 0.000 0.237 285 R C 1.461 177.667 176.300 -0.155 0.000 1.137 285 R CA 2.066 58.024 56.100 -0.237 0.000 0.951 285 R CB -0.903 29.284 30.300 -0.189 0.000 0.851 285 R HN 0.425 nan 8.270 nan 0.000 0.434 286 D N -0.439 119.860 120.400 -0.169 0.000 2.348 286 D HA -0.034 4.606 4.640 0.000 0.000 0.216 286 D C 0.435 176.611 176.300 -0.207 0.000 0.970 286 D CA 0.779 54.675 54.000 -0.174 0.000 0.889 286 D CB 0.048 40.738 40.800 -0.183 0.000 0.912 286 D HN 0.365 nan 8.370 nan 0.000 0.524 287 N N -0.915 117.637 118.700 -0.247 0.000 2.143 287 N HA 0.107 4.847 4.740 0.000 0.000 0.222 287 N C 0.874 176.356 175.510 -0.048 0.000 1.264 287 N CA 0.432 53.348 53.050 -0.223 0.000 0.897 287 N CB 2.044 40.233 38.487 -0.496 0.000 1.092 287 N HN 0.076 nan 8.380 nan 0.000 0.516 288 G N 1.724 110.553 108.800 0.048 0.000 2.160 288 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 288 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 288 G C -0.203 174.775 174.900 0.130 0.000 1.022 288 G CA 0.003 45.197 45.100 0.157 0.000 0.741 288 G HN 0.211 nan 8.290 nan 0.000 0.508 289 L N 0.123 121.460 121.223 0.189 0.000 2.307 289 L HA 0.569 4.909 4.340 0.000 0.000 0.282 289 L C 1.142 178.113 176.870 0.169 0.000 1.051 289 L CA -1.015 53.907 54.840 0.137 0.000 0.804 289 L CB 1.222 43.368 42.059 0.144 0.000 1.197 289 L HN 0.083 nan 8.230 nan 0.000 0.431 290 L N 3.760 124.987 121.223 0.007 0.000 2.439 290 L HA 0.207 4.547 4.340 0.000 0.000 0.269 290 L C -0.407 176.410 176.870 -0.089 0.000 1.179 290 L CA -0.250 54.562 54.840 -0.046 0.000 0.828 290 L CB 0.877 42.832 42.059 -0.174 0.000 1.106 290 L HN 0.379 nan 8.230 nan 0.000 0.467 291 L N 3.109 124.248 121.223 -0.141 0.000 2.345 291 L HA 0.332 4.672 4.340 0.000 0.000 0.274 291 L C -0.521 176.168 176.870 -0.302 0.000 0.999 291 L CA -0.255 54.490 54.840 -0.158 0.000 0.849 291 L CB 0.896 42.908 42.059 -0.078 0.000 1.220 291 L HN 0.461 nan 8.230 nan 0.000 0.422 292 H N 5.347 124.132 119.070 -0.475 0.000 2.620 292 H HA 0.530 5.086 4.556 0.000 0.000 0.313 292 H C -0.788 174.423 175.328 -0.194 0.000 1.075 292 H CA -0.442 55.287 56.048 -0.531 0.000 1.397 292 H CB 0.726 29.874 29.762 -1.023 0.000 1.446 292 H HN 0.494 nan 8.280 nan 0.000 0.493 293 I N 5.930 126.111 120.570 -0.647 0.000 2.339 293 I HA 0.108 4.278 4.170 0.000 0.000 0.290 293 I C 0.153 176.062 176.117 -0.345 0.000 0.994 293 I CA -0.397 60.685 61.300 -0.364 0.000 1.191 293 I CB 0.809 38.606 38.000 -0.339 0.000 1.343 293 I HN 0.718 nan 8.210 nan 0.000 0.458 294 H N 7.486 126.447 119.070 -0.181 0.000 2.473 294 H HA 0.301 4.857 4.556 0.000 0.000 0.327 294 H C 0.398 175.683 175.328 -0.071 0.000 1.105 294 H CA -0.385 55.531 56.048 -0.220 0.000 1.280 294 H CB 1.388 31.058 29.762 -0.153 0.000 1.450 294 H HN 0.568 nan 8.280 nan 0.000 0.492 295 R N 3.063 123.350 120.500 -0.355 0.000 2.568 295 R HA 0.398 4.738 4.340 0.000 0.000 0.288 295 R C 0.300 176.592 176.300 -0.013 0.000 1.077 295 R CA -0.391 55.679 56.100 -0.050 0.000 1.102 295 R CB 0.024 30.255 30.300 -0.115 0.000 1.278 295 R HN 0.374 nan 8.270 nan 0.000 0.560 296 A N 1.637 124.565 122.820 0.181 0.000 2.600 296 A HA -0.019 4.301 4.320 0.000 0.000 0.244 296 A C 0.959 178.541 177.584 -0.003 0.000 1.016 296 A CA 1.085 53.219 52.037 0.162 0.000 0.778 296 A CB -0.283 18.784 19.000 0.110 0.000 0.920 296 A HN 0.862 nan 8.150 nan 0.000 0.513 297 M N 0.346 119.939 119.600 -0.012 0.000 3.007 297 M HA -0.308 4.172 4.480 0.000 0.000 0.210 297 M C 1.037 177.286 176.300 -0.085 0.000 0.585 297 M CA 1.895 57.150 55.300 -0.076 0.000 0.804 297 M CB -2.006 30.527 32.600 -0.111 0.000 2.870 297 M HN 1.272 nan 8.290 nan 0.000 0.297 298 H N -0.903 118.101 119.070 -0.111 0.000 2.352 298 H HA 0.195 4.751 4.556 0.000 0.000 0.299 298 H C 1.741 177.041 175.328 -0.048 0.000 1.097 298 H CA 2.000 58.012 56.048 -0.060 0.000 1.311 298 H CB -0.500 29.262 29.762 -0.001 0.000 1.377 298 H HN 0.490 nan 8.280 nan 0.000 0.504 299 A N 1.176 123.454 122.820 -0.903 0.000 2.121 299 A HA -0.019 4.301 4.320 0.000 0.000 0.218 299 A C 2.500 179.927 177.584 -0.261 0.000 1.154 299 A CA 1.086 52.751 52.037 -0.620 0.000 0.679 299 A CB -0.742 17.888 19.000 -0.618 0.000 0.795 299 A HN 0.364 nan 8.150 nan 0.000 0.458 300 V N -0.201 119.599 119.914 -0.191 0.000 2.392 300 V HA -0.265 3.855 4.120 0.000 0.000 0.249 300 V C 2.218 178.278 176.094 -0.056 0.000 1.059 300 V CA 2.210 64.450 62.300 -0.100 0.000 1.051 300 V CB -0.559 31.215 31.823 -0.082 0.000 0.658 300 V HN 0.619 nan 8.190 nan 0.000 0.455 301 I N 0.480 121.017 120.570 -0.056 0.000 2.927 301 I HA -0.008 4.162 4.170 0.000 0.000 0.268 301 I C 1.716 177.838 176.117 0.009 0.000 1.153 301 I CA 1.065 62.359 61.300 -0.010 0.000 1.459 301 I CB -0.068 37.935 38.000 0.005 0.000 1.149 301 I HN 0.456 nan 8.210 nan 0.000 0.443 302 D N -0.449 119.939 120.400 -0.021 0.000 2.433 302 D HA -0.033 4.607 4.640 0.000 0.000 0.211 302 D C 1.851 178.130 176.300 -0.035 0.000 1.114 302 D CA -0.019 53.979 54.000 -0.004 0.000 0.837 302 D CB 0.032 40.869 40.800 0.062 0.000 0.984 302 D HN -0.069 nan 8.370 nan 0.000 0.505 303 R N 0.310 120.780 120.500 -0.049 0.000 2.073 303 R HA 0.056 4.396 4.340 0.000 0.000 0.229 303 R C 0.425 176.736 176.300 0.019 0.000 1.120 303 R CA 1.106 57.183 56.100 -0.039 0.000 0.967 303 R CB -0.173 30.084 30.300 -0.071 0.000 0.862 303 R HN 0.045 nan 8.270 nan 0.000 0.436 304 Q N 0.606 120.433 119.800 0.046 0.000 2.288 304 Q HA 0.074 4.414 4.340 0.000 0.000 0.254 304 Q C 0.336 176.401 176.000 0.108 0.000 0.932 304 Q CA 0.044 55.893 55.803 0.076 0.000 0.902 304 Q CB 1.347 30.136 28.738 0.086 0.000 1.203 304 Q HN 0.243 nan 8.270 nan 0.000 0.415 305 R N 2.532 123.095 120.500 0.106 0.000 2.120 305 R HA -0.152 4.188 4.340 0.000 0.000 0.234 305 R C 1.293 177.665 176.300 0.120 0.000 1.123 305 R CA 1.755 57.926 56.100 0.120 0.000 0.975 305 R CB 0.272 30.632 30.300 0.099 0.000 0.866 305 R HN 0.661 nan 8.270 nan 0.000 0.446 306 N N -1.142 117.632 118.700 0.124 0.000 2.424 306 N HA -0.108 4.632 4.740 0.000 0.000 0.178 306 N C -0.354 175.278 175.510 0.203 0.000 1.060 306 N CA 0.697 53.828 53.050 0.135 0.000 0.901 306 N CB 0.099 38.655 38.487 0.115 0.000 0.979 306 N HN 0.288 nan 8.380 nan 0.000 0.451 307 H N -1.422 117.716 119.070 0.113 0.000 3.026 307 H HA 0.553 5.109 4.556 0.000 0.000 0.352 307 H C 0.099 175.533 175.328 0.177 0.000 1.090 307 H CA 0.364 56.511 56.048 0.165 0.000 1.268 307 H CB 1.379 31.224 29.762 0.139 0.000 1.816 307 H HN 0.320 nan 8.280 nan 0.000 0.518 308 G N 2.749 111.541 108.800 -0.015 0.000 2.250 308 G HA2 -0.025 3.935 3.960 0.000 0.000 0.196 308 G HA3 -0.025 3.935 3.960 0.000 0.000 0.196 308 G C -1.507 173.431 174.900 0.064 0.000 1.308 308 G CA -0.283 44.831 45.100 0.024 0.000 1.207 308 G HN 0.646 nan 8.290 nan 0.000 0.505 309 I N 1.003 121.594 120.570 0.035 0.000 2.534 309 I HA 0.327 4.497 4.170 0.000 0.000 0.288 309 I C 0.099 176.274 176.117 0.097 0.000 1.077 309 I CA -0.859 60.470 61.300 0.048 0.000 1.051 309 I CB 2.020 40.013 38.000 -0.012 0.000 1.234 309 I HN 0.683 nan 8.210 nan 0.000 0.425 310 H N 4.765 123.863 119.070 0.047 0.000 2.771 310 H HA 0.004 4.560 4.556 0.000 0.000 0.364 310 H C 0.378 175.777 175.328 0.119 0.000 1.133 310 H CA 0.697 56.806 56.048 0.102 0.000 1.423 310 H CB 1.104 30.918 29.762 0.086 0.000 1.425 310 H HN 0.650 nan 8.280 nan 0.000 0.606 311 F N 4.854 124.597 119.950 -0.345 0.000 2.250 311 F HA -0.189 4.338 4.527 0.000 0.000 0.301 311 F C 2.590 178.322 175.800 -0.113 0.000 1.077 311 F CA 1.585 59.458 58.000 -0.212 0.000 1.348 311 F CB -0.095 38.660 39.000 -0.408 0.000 1.040 311 F HN 0.667 nan 8.300 nan 0.000 0.509 312 R N -0.343 120.231 120.500 0.123 0.000 2.127 312 R HA -0.121 4.219 4.340 0.000 0.000 0.238 312 R C 1.783 178.053 176.300 -0.049 0.000 1.134 312 R CA 1.924 58.052 56.100 0.047 0.000 0.975 312 R CB -1.453 29.069 30.300 0.371 0.000 0.865 312 R HN 0.296 nan 8.270 nan 0.000 0.447 313 V N 1.910 121.831 119.914 0.011 0.000 2.379 313 V HA -0.154 3.966 4.120 0.000 0.000 0.245 313 V C 2.453 178.578 176.094 0.052 0.000 1.044 313 V CA 1.484 63.801 62.300 0.028 0.000 1.036 313 V CB -0.380 31.449 31.823 0.009 0.000 0.664 313 V HN 0.274 nan 8.190 nan 0.000 0.453 314 L N 0.136 121.338 121.223 -0.035 0.000 2.141 314 L HA -0.094 4.246 4.340 0.000 0.000 0.209 314 L C 2.658 179.421 176.870 -0.178 0.000 1.094 314 L CA 1.326 56.196 54.840 0.049 0.000 0.763 314 L CB -0.766 41.331 42.059 0.063 0.000 0.908 314 L HN 0.353 nan 8.230 nan 0.000 0.437 315 A N 0.185 122.618 122.820 -0.645 0.000 1.897 315 A HA -0.152 4.168 4.320 0.000 0.000 0.215 315 A C 2.352 179.813 177.584 -0.204 0.000 1.181 315 A CA 1.201 52.900 52.037 -0.563 0.000 0.620 315 A CB -0.224 18.325 19.000 -0.751 0.000 0.821 315 A HN 0.259 nan 8.150 nan 0.000 0.443 316 K N -0.144 120.229 120.400 -0.046 0.000 2.032 316 K HA -0.113 4.207 4.320 0.000 0.000 0.209 316 K C 2.329 178.975 176.600 0.077 0.000 1.048 316 K CA 1.208 57.595 56.287 0.167 0.000 0.927 316 K CB -0.358 32.289 32.500 0.245 0.000 0.712 316 K HN 0.431 nan 8.250 nan 0.000 0.441 317 A N 2.031 124.880 122.820 0.048 0.000 1.908 317 A HA -0.168 4.153 4.320 0.000 0.000 0.218 317 A C 2.085 179.645 177.584 -0.039 0.000 1.181 317 A CA 1.098 53.106 52.037 -0.048 0.000 0.627 317 A CB -0.630 18.339 19.000 -0.053 0.000 0.818 317 A HN 0.248 nan 8.150 nan 0.000 0.445 318 L N -0.297 120.930 121.223 0.007 0.000 2.012 318 L HA -0.188 4.152 4.340 0.000 0.000 0.210 318 L C 2.541 179.277 176.870 -0.223 0.000 1.073 318 L CA 2.481 57.201 54.840 -0.199 0.000 0.748 318 L CB -0.842 40.853 42.059 -0.607 0.000 0.891 318 L HN 0.553 nan 8.230 nan 0.000 0.431 319 R N -0.595 119.754 120.500 -0.251 0.000 2.091 319 R HA -0.209 4.131 4.340 0.000 0.000 0.238 319 R C 2.330 178.468 176.300 -0.271 0.000 1.136 319 R CA 1.966 57.865 56.100 -0.334 0.000 0.959 319 R CB -0.127 29.812 30.300 -0.602 0.000 0.856 319 R HN 0.383 nan 8.270 nan 0.000 0.437 320 M N -0.987 118.461 119.600 -0.253 0.000 2.099 320 M HA -0.117 4.363 4.480 0.000 0.000 0.262 320 M C 2.515 178.709 176.300 -0.177 0.000 1.067 320 M CA 1.730 56.785 55.300 -0.408 0.000 1.124 320 M CB -0.235 31.820 32.600 -0.909 0.000 1.353 320 M HN 0.129 nan 8.290 nan 0.000 0.410 321 S N -0.330 115.315 115.700 -0.090 0.000 2.368 321 S HA 0.087 4.557 4.470 0.000 0.000 0.224 321 S C 0.839 175.463 174.600 0.040 0.000 1.029 321 S CA 1.246 59.492 58.200 0.076 0.000 0.988 321 S CB -0.313 63.013 63.200 0.211 0.000 0.838 321 S HN 0.660 nan 8.310 nan 0.000 0.462 322 G N -1.488 107.285 108.800 -0.046 0.000 3.088 322 G HA2 0.421 4.381 3.960 0.000 0.000 0.620 322 G HA3 0.421 4.381 3.960 0.000 0.000 0.620 322 G C -0.355 174.475 174.900 -0.117 0.000 1.375 322 G CA -0.446 44.609 45.100 -0.075 0.000 1.016 322 G HN 0.984 nan 8.290 nan 0.000 0.590 323 G N 0.714 109.424 108.800 -0.151 0.000 2.716 323 G HA2 0.584 4.544 3.960 0.000 0.000 0.299 323 G HA3 0.584 4.544 3.960 0.000 0.000 0.299 323 G C -0.098 174.713 174.900 -0.149 0.000 1.450 323 G CA 0.119 45.117 45.100 -0.171 0.000 0.968 323 G HN 0.323 nan 8.290 nan 0.000 0.566 324 D N -0.079 120.234 120.400 -0.145 0.000 2.213 324 D HA 0.062 4.702 4.640 0.000 0.000 0.205 324 D C 0.425 176.739 176.300 0.023 0.000 0.961 324 D CA 1.154 55.099 54.000 -0.091 0.000 0.853 324 D CB 0.289 41.013 40.800 -0.128 0.000 0.967 324 D HN 0.594 nan 8.370 nan 0.000 0.496 325 H N -0.954 117.992 119.070 -0.207 0.000 2.747 325 H HA 0.561 5.117 4.556 0.000 0.000 0.371 325 H C -1.100 174.036 175.328 -0.320 0.000 1.161 325 H CA -1.074 54.831 56.048 -0.237 0.000 1.167 325 H CB 2.683 32.303 29.762 -0.236 0.000 1.732 325 H HN -0.131 nan 8.280 nan 0.000 0.544 326 L N 1.742 122.901 121.223 -0.107 0.000 2.482 326 L HA 0.231 4.571 4.340 0.000 0.000 0.263 326 L C -0.909 175.941 176.870 -0.032 0.000 0.957 326 L CA -0.396 54.373 54.840 -0.118 0.000 0.836 326 L CB 1.665 43.654 42.059 -0.117 0.000 1.324 326 L HN 0.716 nan 8.230 nan 0.000 0.406 327 H N 2.492 121.447 119.070 -0.191 0.000 2.928 327 H HA 0.209 4.765 4.556 0.000 0.000 0.338 327 H C 0.210 175.442 175.328 -0.160 0.000 1.047 327 H CA 0.795 56.725 56.048 -0.197 0.000 1.435 327 H CB 1.047 30.612 29.762 -0.328 0.000 1.428 327 H HN 0.774 nan 8.280 nan 0.000 0.590 328 S N 1.495 117.197 115.700 0.004 0.000 2.687 328 S HA 0.314 4.784 4.470 0.000 0.000 0.247 328 S C 0.937 175.668 174.600 0.218 0.000 1.050 328 S CA 0.106 58.444 58.200 0.229 0.000 1.063 328 S CB 1.238 64.703 63.200 0.440 0.000 1.039 328 S HN 1.096 nan 8.310 nan 0.000 0.580 329 G N 1.151 109.972 108.800 0.036 0.000 2.712 329 G HA2 -0.015 3.945 3.960 0.000 0.000 0.683 329 G HA3 -0.015 3.945 3.960 0.000 0.000 0.683 329 G C 0.223 175.201 174.900 0.129 0.000 1.320 329 G CA 0.276 45.409 45.100 0.055 0.000 0.847 329 G HN 1.047 nan 8.290 nan 0.000 0.553 330 T N -3.290 111.303 114.554 0.066 0.000 2.969 330 T HA 0.649 4.999 4.350 0.000 0.000 0.258 330 T C 2.114 176.843 174.700 0.049 0.000 0.962 330 T CA 1.872 64.012 62.100 0.066 0.000 0.903 330 T CB 0.353 69.159 68.868 -0.104 0.000 1.177 330 T HN 2.768 nan 8.240 nan 0.000 0.511 331 A N 1.286 124.117 122.820 0.018 0.000 2.066 331 A HA -0.292 4.028 4.320 0.000 0.000 0.231 331 A C 1.861 179.435 177.584 -0.017 0.000 0.465 331 A CA 2.683 54.720 52.037 -0.001 0.000 1.110 331 A CB -2.363 16.625 19.000 -0.019 0.000 1.434 331 A HN 1.491 nan 8.150 nan 0.000 0.706 332 V N -2.032 117.831 119.914 -0.085 0.000 3.590 332 V HA 0.586 4.706 4.120 0.000 0.000 0.265 332 V C 1.494 177.460 176.094 -0.214 0.000 1.239 332 V CA 1.089 63.297 62.300 -0.153 0.000 1.117 332 V CB -0.825 30.837 31.823 -0.270 0.000 0.818 332 V HN 1.571 nan 8.190 nan 0.000 0.451 333 G N 1.355 110.012 108.800 -0.238 0.000 2.531 333 G HA2 0.275 4.235 3.960 0.000 0.000 0.253 333 G HA3 0.275 4.235 3.960 0.000 0.000 0.253 333 G C 0.737 175.382 174.900 -0.425 0.000 1.439 333 G CA 0.060 44.970 45.100 -0.317 0.000 1.056 333 G HN 0.498 nan 8.290 nan 0.000 0.555 334 K N -1.247 118.692 120.400 -0.767 0.000 2.418 334 K HA 0.198 4.518 4.320 0.000 0.000 0.195 334 K C 0.191 176.591 176.600 -0.332 0.000 1.035 334 K CA 0.227 55.999 56.287 -0.858 0.000 1.003 334 K CB -0.157 31.780 32.500 -0.939 0.000 0.793 334 K HN 0.188 nan 8.250 nan 0.000 0.494 335 L N 1.666 122.752 121.223 -0.229 0.000 2.334 335 L HA 0.321 4.661 4.340 0.000 0.000 0.272 335 L C -0.171 176.659 176.870 -0.066 0.000 1.020 335 L CA -0.948 53.816 54.840 -0.128 0.000 0.812 335 L CB 1.844 43.844 42.059 -0.099 0.000 1.264 335 L HN 0.088 nan 8.230 nan 0.000 0.439 336 E N 0.795 120.971 120.200 -0.040 0.000 2.313 336 E HA 0.547 4.897 4.350 0.000 0.000 0.276 336 E C -0.507 176.116 176.600 0.037 0.000 1.031 336 E CA -0.245 56.158 56.400 0.006 0.000 0.857 336 E CB 0.970 30.671 29.700 0.002 0.000 1.040 336 E HN 0.741 nan 8.360 nan 0.000 0.408 337 G N 3.924 112.761 108.800 0.062 0.000 2.030 337 G HA2 0.015 3.975 3.960 0.000 0.000 0.309 337 G HA3 0.015 3.975 3.960 0.000 0.000 0.309 337 G C -1.106 173.837 174.900 0.072 0.000 1.668 337 G CA -0.794 44.367 45.100 0.102 0.000 0.926 337 G HN 0.513 nan 8.290 nan 0.000 0.652 338 E N 1.280 121.524 120.200 0.074 0.000 2.383 338 E HA 0.138 4.488 4.350 0.000 0.000 0.264 338 E C 1.371 177.956 176.600 -0.024 0.000 1.050 338 E CA -0.573 55.847 56.400 0.034 0.000 0.896 338 E CB 1.823 31.551 29.700 0.047 0.000 0.982 338 E HN 0.576 nan 8.360 nan 0.000 0.424 339 R N 2.173 122.645 120.500 -0.046 0.000 2.096 339 R HA -0.219 4.121 4.340 0.000 0.000 0.240 339 R C 1.489 177.703 176.300 -0.143 0.000 1.139 339 R CA 1.622 57.657 56.100 -0.107 0.000 0.952 339 R CB 0.145 30.393 30.300 -0.086 0.000 0.854 339 R HN 0.497 nan 8.270 nan 0.000 0.436 340 E N -0.083 120.061 120.200 -0.094 0.000 2.072 340 E HA -0.115 4.235 4.350 0.000 0.000 0.191 340 E C 2.107 178.634 176.600 -0.121 0.000 0.985 340 E CA 1.093 57.435 56.400 -0.096 0.000 0.801 340 E CB -0.162 29.507 29.700 -0.053 0.000 0.750 340 E HN 0.220 nan 8.360 nan 0.000 0.452 341 V N 1.664 121.526 119.914 -0.086 0.000 2.295 341 V HA -0.239 3.881 4.120 0.000 0.000 0.246 341 V C 2.448 178.284 176.094 -0.431 0.000 1.049 341 V CA 1.413 63.670 62.300 -0.071 0.000 1.024 341 V CB -0.450 31.457 31.823 0.139 0.000 0.648 341 V HN 0.188 nan 8.190 nan 0.000 0.447 342 I N -0.487 119.771 120.570 -0.519 0.000 2.179 342 I HA -0.266 3.904 4.170 0.000 0.000 0.242 342 I C 2.332 177.987 176.117 -0.770 0.000 1.088 342 I CA 1.610 62.356 61.300 -0.924 0.000 1.357 342 I CB -0.300 37.480 38.000 -0.368 0.000 1.051 342 I HN 0.255 nan 8.210 nan 0.000 0.409 343 L N 0.302 121.262 121.223 -0.438 0.000 2.127 343 L HA -0.166 4.174 4.340 0.000 0.000 0.211 343 L C 2.627 179.372 176.870 -0.208 0.000 1.089 343 L CA 1.441 56.105 54.840 -0.293 0.000 0.757 343 L CB -1.110 40.821 42.059 -0.213 0.000 0.899 343 L HN 0.342 nan 8.230 nan 0.000 0.434 344 G N 0.984 109.651 108.800 -0.221 0.000 2.433 344 G HA2 -0.312 3.648 3.960 0.000 0.000 0.216 344 G HA3 -0.312 3.648 3.960 0.000 0.000 0.216 344 G C 1.261 176.182 174.900 0.035 0.000 1.186 344 G CA 1.038 46.092 45.100 -0.077 0.000 0.779 344 G HN 0.486 nan 8.290 nan 0.000 0.543 345 F N 0.390 120.420 119.950 0.133 0.000 2.615 345 F HA 0.322 4.849 4.527 0.000 0.000 0.297 345 F C 2.146 178.027 175.800 0.134 0.000 1.124 345 F CA -0.299 57.793 58.000 0.154 0.000 1.451 345 F CB -0.836 38.291 39.000 0.212 0.000 1.103 345 F HN -0.017 nan 8.300 nan 0.000 0.569 346 V N 1.386 121.418 119.914 0.197 0.000 2.295 346 V HA -0.276 3.844 4.120 0.000 0.000 0.246 346 V C 2.151 178.323 176.094 0.130 0.000 1.049 346 V CA 2.399 64.812 62.300 0.188 0.000 1.024 346 V CB -0.669 31.203 31.823 0.081 0.000 0.648 346 V HN 0.227 nan 8.190 nan 0.000 0.447 347 D N 0.016 120.470 120.400 0.089 0.000 2.123 347 D HA -0.138 4.502 4.640 0.000 0.000 0.196 347 D C 2.089 178.477 176.300 0.146 0.000 0.992 347 D CA 1.242 55.301 54.000 0.098 0.000 0.833 347 D CB -0.300 40.547 40.800 0.078 0.000 0.954 347 D HN 0.337 nan 8.370 nan 0.000 0.455 348 L N -0.244 121.101 121.223 0.203 0.000 2.191 348 L HA -0.104 4.236 4.340 0.000 0.000 0.212 348 L C 2.435 179.386 176.870 0.136 0.000 1.103 348 L CA 0.696 55.715 54.840 0.299 0.000 0.769 348 L CB -0.225 42.038 42.059 0.340 0.000 0.908 348 L HN 0.063 nan 8.230 nan 0.000 0.438 349 M N -1.304 118.336 119.600 0.066 0.000 2.193 349 M HA -0.099 4.382 4.480 0.000 0.000 0.265 349 M C 2.293 178.495 176.300 -0.163 0.000 1.071 349 M CA 1.580 56.828 55.300 -0.087 0.000 1.140 349 M CB -0.075 32.548 32.600 0.038 0.000 1.369 349 M HN 0.117 nan 8.290 nan 0.000 0.423 350 R N -0.464 120.006 120.500 -0.051 0.000 2.146 350 R HA 0.089 4.429 4.340 0.000 0.000 0.206 350 R C 0.007 176.287 176.300 -0.032 0.000 1.049 350 R CA 0.328 56.406 56.100 -0.036 0.000 1.029 350 R CB 0.095 30.415 30.300 0.032 0.000 0.949 350 R HN 0.251 nan 8.270 nan 0.000 0.471 351 D N 0.384 120.797 120.400 0.023 0.000 2.354 351 D HA -0.003 4.637 4.640 0.000 0.000 0.247 351 D C 0.338 176.732 176.300 0.158 0.000 1.138 351 D CA -0.028 54.031 54.000 0.098 0.000 0.958 351 D CB 1.030 41.917 40.800 0.145 0.000 1.144 351 D HN -0.098 nan 8.370 nan 0.000 0.458 352 D N -1.063 119.464 120.400 0.212 0.000 2.213 352 D HA -0.081 4.559 4.640 0.000 0.000 0.205 352 D C -0.652 175.905 176.300 0.429 0.000 0.961 352 D CA 0.673 54.855 54.000 0.302 0.000 0.853 352 D CB 0.250 41.183 40.800 0.222 0.000 0.967 352 D HN 0.327 nan 8.370 nan 0.000 0.496 353 Y N -0.371 120.055 120.300 0.209 0.000 2.362 353 Y HA 0.439 4.989 4.550 0.000 0.000 0.326 353 Y C -1.707 174.272 175.900 0.132 0.000 1.083 353 Y CA -0.944 57.243 58.100 0.145 0.000 1.073 353 Y CB 1.632 40.145 38.460 0.088 0.000 1.211 353 Y HN -0.328 nan 8.280 nan 0.000 0.433 354 V N 5.907 125.705 119.914 -0.193 0.000 2.447 354 V HA 0.320 4.440 4.120 0.000 0.000 0.292 354 V C -0.527 175.462 176.094 -0.174 0.000 1.021 354 V CA -1.020 61.247 62.300 -0.054 0.000 0.850 354 V CB 1.476 33.333 31.823 0.057 0.000 1.005 354 V HN 0.691 nan 8.190 nan 0.000 0.426 355 E N 2.829 123.007 120.200 -0.037 0.000 2.366 355 E HA 0.151 4.501 4.350 0.000 0.000 0.266 355 E C 0.086 176.682 176.600 -0.007 0.000 1.051 355 E CA -0.497 55.897 56.400 -0.010 0.000 0.884 355 E CB 1.300 31.051 29.700 0.084 0.000 1.006 355 E HN 0.576 nan 8.360 nan 0.000 0.417 356 K N 2.164 122.562 120.400 -0.004 0.000 2.530 356 K HA -0.160 4.161 4.320 0.000 0.000 0.280 356 K C -0.604 175.981 176.600 -0.025 0.000 1.004 356 K CA 0.758 57.040 56.287 -0.008 0.000 1.071 356 K CB 0.282 32.779 32.500 -0.005 0.000 0.876 356 K HN 0.327 nan 8.250 nan 0.000 0.487 357 D N 3.982 124.353 120.400 -0.049 0.000 2.445 357 D HA 0.149 4.789 4.640 0.000 0.000 0.236 357 D C 0.260 176.496 176.300 -0.107 0.000 1.315 357 D CA -0.483 53.480 54.000 -0.060 0.000 0.924 357 D CB 0.554 41.336 40.800 -0.030 0.000 1.447 357 D HN 0.494 nan 8.370 nan 0.000 0.532 358 R N 0.710 121.111 120.500 -0.165 0.000 2.193 358 R HA -0.068 4.272 4.340 0.000 0.000 0.229 358 R C 1.742 177.939 176.300 -0.171 0.000 1.110 358 R CA 1.111 57.057 56.100 -0.256 0.000 0.988 358 R CB -0.486 29.632 30.300 -0.303 0.000 0.871 358 R HN 0.487 nan 8.270 nan 0.000 0.458 359 S N 0.003 115.639 115.700 -0.107 0.000 2.515 359 S HA -0.013 4.457 4.470 0.000 0.000 0.231 359 S C 1.452 176.018 174.600 -0.058 0.000 0.987 359 S CA 0.469 58.626 58.200 -0.072 0.000 0.936 359 S CB 0.054 63.222 63.200 -0.053 0.000 0.766 359 S HN 0.260 nan 8.310 nan 0.000 0.528 360 R N 0.165 120.628 120.500 -0.061 0.000 2.577 360 R HA 0.325 4.665 4.340 0.000 0.000 0.344 360 R C 1.077 177.360 176.300 -0.029 0.000 1.037 360 R CA 0.269 56.342 56.100 -0.045 0.000 1.102 360 R CB 0.431 30.704 30.300 -0.045 0.000 1.313 360 R HN 0.485 nan 8.270 nan 0.000 0.561 361 G N 1.858 110.625 108.800 -0.055 0.000 2.160 361 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 361 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 361 G C 0.130 175.085 174.900 0.091 0.000 1.008 361 G CA -0.042 45.054 45.100 -0.006 0.000 0.724 361 G HN 0.301 nan 8.290 nan 0.000 0.514 362 I N 0.820 121.397 120.570 0.010 0.000 2.269 362 I HA 0.290 4.460 4.170 0.000 0.000 0.293 362 I C 1.286 177.399 176.117 -0.007 0.000 1.106 362 I CA -0.933 60.408 61.300 0.069 0.000 1.248 362 I CB 0.343 38.371 38.000 0.046 0.000 1.444 362 I HN 0.066 nan 8.210 nan 0.000 0.497 363 Y N 5.092 125.279 120.300 -0.189 0.000 2.457 363 Y HA 0.096 4.646 4.550 0.000 0.000 0.292 363 Y C 0.294 175.849 175.900 -0.576 0.000 1.125 363 Y CA 0.598 58.451 58.100 -0.412 0.000 1.254 363 Y CB -0.140 37.941 38.460 -0.632 0.000 1.012 363 Y HN 0.298 nan 8.280 nan 0.000 0.555 364 F N -1.837 118.212 119.950 0.165 0.000 2.588 364 F HA 0.364 4.891 4.527 0.000 0.000 0.310 364 F C 0.231 176.015 175.800 -0.025 0.000 1.082 364 F CA -1.824 56.218 58.000 0.070 0.000 0.929 364 F CB 1.000 40.033 39.000 0.055 0.000 1.254 364 F HN -0.503 nan 8.300 nan 0.000 0.455 365 T N 1.919 116.552 114.554 0.131 0.000 2.888 365 T HA 0.222 4.572 4.350 0.000 0.000 0.301 365 T C -0.405 174.189 174.700 -0.177 0.000 1.001 365 T CA 0.081 62.137 62.100 -0.073 0.000 1.147 365 T CB 0.470 69.284 68.868 -0.090 0.000 0.931 365 T HN 0.437 nan 8.240 nan 0.000 0.541 366 Q N 2.821 122.423 119.800 -0.331 0.000 2.327 366 Q HA 0.319 4.659 4.340 0.000 0.000 0.270 366 Q C -1.423 174.226 176.000 -0.585 0.000 1.022 366 Q CA -0.661 54.880 55.803 -0.438 0.000 0.773 366 Q CB 1.197 29.713 28.738 -0.371 0.000 1.251 366 Q HN 0.469 nan 8.270 nan 0.000 0.457 367 D N 3.942 124.047 120.400 -0.492 0.000 2.329 367 D HA 0.252 4.892 4.640 0.000 0.000 0.232 367 D C -1.062 175.090 176.300 -0.246 0.000 1.088 367 D CA -0.198 53.676 54.000 -0.209 0.000 0.835 367 D CB 0.403 41.221 40.800 0.030 0.000 1.078 367 D HN 0.464 nan 8.370 nan 0.000 0.495 371 M N 3.965 123.645 119.600 0.134 0.000 2.252 371 M HA 0.213 4.693 4.480 0.000 0.000 0.348 371 M C -2.612 173.672 176.300 -0.026 0.000 1.334 371 M CA -0.855 54.484 55.300 0.066 0.000 1.071 371 M CB 0.302 32.971 32.600 0.115 0.000 1.763 371 M HN -0.147 nan 8.290 nan 0.000 0.452 372 P HA 0.136 nan 4.420 nan 0.000 0.268 372 P C -0.409 176.805 177.300 -0.143 0.000 1.208 372 P CA -0.149 62.914 63.100 -0.062 0.000 0.777 372 P CB 0.323 32.000 31.700 -0.039 0.000 0.875 373 G N 0.720 109.455 108.800 -0.109 0.000 2.539 373 G HA2 0.433 4.393 3.960 0.000 0.000 0.258 373 G HA3 0.433 4.393 3.960 0.000 0.000 0.258 373 G C -0.850 173.982 174.900 -0.114 0.000 1.202 373 G CA -0.372 44.641 45.100 -0.145 0.000 0.851 373 G HN 0.362 nan 8.290 nan 0.000 0.556 374 V N 2.380 122.214 119.914 -0.134 0.000 2.459 374 V HA 0.290 4.410 4.120 0.000 0.000 0.295 374 V C 0.279 176.353 176.094 -0.035 0.000 1.029 374 V CA -0.796 61.448 62.300 -0.093 0.000 0.874 374 V CB 1.569 33.300 31.823 -0.153 0.000 0.985 374 V HN 0.803 nan 8.190 nan 0.000 0.438 375 M N 9.653 129.258 119.600 0.008 0.000 2.307 375 M HA 0.285 4.765 4.480 0.000 0.000 0.346 375 M C -2.282 173.973 176.300 -0.075 0.000 1.552 375 M CA -1.466 53.820 55.300 -0.023 0.000 1.116 375 M CB 0.431 33.008 32.600 -0.039 0.000 1.889 375 M HN 0.353 nan 8.290 nan 0.000 0.460 376 P HA 0.092 nan 4.420 nan 0.000 0.271 376 P C -1.209 175.948 177.300 -0.239 0.000 1.216 376 P CA -0.194 62.882 63.100 -0.039 0.000 0.776 376 P CB 0.580 32.369 31.700 0.148 0.000 0.881 377 V N 2.737 122.477 119.914 -0.289 0.000 2.378 377 V HA 0.484 4.604 4.120 0.000 0.000 0.288 377 V C 0.454 176.242 176.094 -0.510 0.000 1.016 377 V CA -0.825 61.202 62.300 -0.456 0.000 0.840 377 V CB 1.212 32.714 31.823 -0.535 0.000 0.994 377 V HN 0.682 nan 8.190 nan 0.000 0.431 378 A N 3.912 126.365 122.820 -0.611 0.000 2.269 378 A HA 0.803 5.123 4.320 0.000 0.000 0.302 378 A C 0.087 177.405 177.584 -0.444 0.000 1.266 378 A CA -0.182 51.534 52.037 -0.535 0.000 0.894 378 A CB 0.860 19.407 19.000 -0.755 0.000 1.147 378 A HN 0.880 nan 8.150 nan 0.000 0.537 379 S N 1.797 117.303 115.700 -0.323 0.000 2.533 379 S HA 0.726 5.196 4.470 0.000 0.000 0.271 379 S C -0.526 173.966 174.600 -0.180 0.000 1.143 379 S CA 0.418 58.456 58.200 -0.270 0.000 0.891 379 S CB 1.217 64.320 63.200 -0.162 0.000 1.105 379 S HN 2.583 nan 8.310 nan 0.000 0.468 380 G N 1.791 110.468 108.800 -0.205 0.000 2.949 380 G HA2 0.450 4.410 3.960 0.000 0.000 0.658 380 G HA3 0.450 4.410 3.960 0.000 0.000 0.658 380 G C 0.854 175.593 174.900 -0.269 0.000 1.194 380 G CA 0.339 45.329 45.100 -0.183 0.000 1.204 380 G HN 2.182 nan 8.290 nan 0.000 0.524 381 G N 0.245 108.903 108.800 -0.237 0.000 2.176 381 G HA2 -0.015 3.945 3.960 0.000 0.000 0.252 381 G HA3 -0.015 3.945 3.960 0.000 0.000 0.252 381 G C 0.579 175.444 174.900 -0.059 0.000 1.024 381 G CA 0.904 45.844 45.100 -0.268 0.000 0.755 381 G HN 2.274 nan 8.290 nan 0.000 0.507 382 I N -1.983 118.542 120.570 -0.076 0.000 2.607 382 I HA 0.958 5.128 4.170 0.000 0.000 0.305 382 I C 0.181 176.473 176.117 0.292 0.000 0.995 382 I CA -1.380 59.978 61.300 0.096 0.000 1.148 382 I CB 1.676 39.565 38.000 -0.186 0.000 1.323 382 I HN 0.325 nan 8.210 nan 0.000 0.461 383 H N 1.475 120.846 119.070 0.502 0.000 2.942 383 H HA 0.446 5.002 4.556 0.000 0.000 0.316 383 H C 0.676 176.081 175.328 0.128 0.000 1.323 383 H CA -0.457 55.673 56.048 0.136 0.000 1.144 383 H CB 0.633 30.188 29.762 -0.345 0.000 1.866 383 H HN 0.375 nan 8.280 nan 0.000 0.545 384 V N -2.832 117.159 119.914 0.129 0.000 2.370 384 V HA -0.285 3.835 4.120 0.000 0.000 0.252 384 V C 1.298 177.355 176.094 -0.061 0.000 1.068 384 V CA 1.968 64.208 62.300 -0.100 0.000 1.061 384 V CB -1.253 30.419 31.823 -0.252 0.000 0.656 384 V HN 0.792 nan 8.190 nan 0.000 0.455 385 W N -0.473 120.925 121.300 0.164 0.000 2.519 385 W HA 0.062 4.722 4.660 0.000 0.000 0.266 385 W C 2.589 179.092 176.519 -0.028 0.000 1.253 385 W CA 0.946 58.319 57.345 0.047 0.000 1.274 385 W CB -0.366 29.151 29.460 0.096 0.000 1.114 385 W HN 0.345 nan 8.180 nan 0.000 0.596 386 H N -0.773 118.416 119.070 0.199 0.000 2.547 386 H HA -0.008 4.548 4.556 0.000 0.000 0.272 386 H C 1.881 177.301 175.328 0.153 0.000 0.989 386 H CA 0.933 57.053 56.048 0.119 0.000 1.214 386 H CB -0.406 29.367 29.762 0.019 0.000 1.389 386 H HN 0.170 nan 8.280 nan 0.000 0.577 387 M N 1.410 121.160 119.600 0.250 0.000 2.080 387 M HA -0.065 4.415 4.480 0.000 0.000 0.260 387 M C -0.927 175.472 176.300 0.165 0.000 1.068 387 M CA 1.520 56.936 55.300 0.193 0.000 1.109 387 M CB -0.912 31.731 32.600 0.071 0.000 1.342 387 M HN 0.050 nan 8.290 nan 0.000 0.405 388 P HA -0.103 nan 4.420 nan 0.000 0.215 388 P C 1.109 178.490 177.300 0.135 0.000 1.153 388 P CA 2.252 65.430 63.100 0.131 0.000 0.853 388 P CB -0.341 31.440 31.700 0.134 0.000 0.788 389 A N -0.955 121.959 122.820 0.158 0.000 1.930 389 A HA -0.135 4.185 4.320 0.000 0.000 0.217 389 A C 2.217 179.884 177.584 0.138 0.000 1.175 389 A CA 1.317 53.433 52.037 0.132 0.000 0.627 389 A CB -1.591 17.494 19.000 0.142 0.000 0.815 389 A HN 0.099 nan 8.150 nan 0.000 0.443 390 L N -0.631 120.709 121.223 0.195 0.000 2.005 390 L HA -0.152 4.188 4.340 0.000 0.000 0.207 390 L C 2.540 179.588 176.870 0.296 0.000 1.072 390 L CA 1.166 56.176 54.840 0.284 0.000 0.744 390 L CB -0.670 41.539 42.059 0.250 0.000 0.895 390 L HN 0.228 nan 8.230 nan 0.000 0.433 391 V N -0.236 119.800 119.914 0.203 0.000 2.332 391 V HA -0.316 3.804 4.120 0.000 0.000 0.248 391 V C 2.533 178.705 176.094 0.130 0.000 1.055 391 V CA 1.950 64.348 62.300 0.164 0.000 1.038 391 V CB -0.548 31.348 31.823 0.121 0.000 0.651 391 V HN 0.492 nan 8.190 nan 0.000 0.450 392 E N -0.134 120.126 120.200 0.099 0.000 2.077 392 E HA -0.202 4.148 4.350 0.000 0.000 0.193 392 E C 2.218 178.820 176.600 0.003 0.000 0.989 392 E CA 1.590 58.021 56.400 0.052 0.000 0.800 392 E CB -0.096 29.630 29.700 0.043 0.000 0.746 392 E HN 0.614 nan 8.360 nan 0.000 0.452 393 I N -0.258 120.293 120.570 -0.032 0.000 2.163 393 I HA -0.262 3.908 4.170 0.000 0.000 0.240 393 I C 1.984 177.910 176.117 -0.319 0.000 1.081 393 I CA 1.242 62.396 61.300 -0.244 0.000 1.353 393 I CB -0.215 37.523 38.000 -0.436 0.000 1.054 393 I HN 0.068 nan 8.210 nan 0.000 0.407 394 F N 0.345 120.298 119.950 0.005 0.000 2.530 394 F HA 0.275 4.802 4.527 0.000 0.000 0.292 394 F C 1.694 177.503 175.800 0.015 0.000 1.109 394 F CA 0.672 58.675 58.000 0.004 0.000 1.450 394 F CB -0.689 38.310 39.000 -0.001 0.000 1.114 394 F HN 0.186 nan 8.300 nan 0.000 0.560 395 G N 0.757 109.663 108.800 0.176 0.000 2.601 395 G HA2 -0.313 3.647 3.960 0.000 0.000 0.252 395 G HA3 -0.313 3.647 3.960 0.000 0.000 0.252 395 G C 0.323 175.304 174.900 0.136 0.000 1.294 395 G CA 0.250 45.425 45.100 0.126 0.000 0.912 395 G HN 0.177 nan 8.290 nan 0.000 0.574 396 D N 0.661 121.123 120.400 0.103 0.000 2.224 396 D HA 0.075 4.715 4.640 0.000 0.000 0.205 396 D C 0.912 177.260 176.300 0.081 0.000 0.965 396 D CA 1.190 55.243 54.000 0.089 0.000 0.852 396 D CB -0.085 40.765 40.800 0.083 0.000 0.947 396 D HN 0.362 nan 8.370 nan 0.000 0.494 397 D N 0.771 121.226 120.400 0.091 0.000 2.631 397 D HA 0.475 5.115 4.640 0.000 0.000 0.227 397 D C -0.363 175.970 176.300 0.055 0.000 1.146 397 D CA 0.098 54.141 54.000 0.072 0.000 1.009 397 D CB 0.230 41.076 40.800 0.077 0.000 1.057 397 D HN 0.012 nan 8.370 nan 0.000 0.509 398 A N 0.151 122.969 122.820 -0.004 0.000 2.612 398 A HA 0.508 4.829 4.320 0.000 0.000 0.293 398 A C -1.152 176.334 177.584 -0.163 0.000 1.075 398 A CA -0.749 51.209 52.037 -0.130 0.000 0.680 398 A CB 1.507 20.365 19.000 -0.236 0.000 1.279 398 A HN 0.376 nan 8.150 nan 0.000 0.411 399 C N 1.970 121.112 119.300 -0.263 0.000 2.329 399 C HA 0.776 5.237 4.460 0.000 0.000 0.329 399 C C -0.675 174.160 174.990 -0.258 0.000 1.275 399 C CA -0.572 58.333 59.018 -0.187 0.000 1.726 399 C CB -1.069 26.549 27.740 -0.203 0.000 2.291 399 C HN 0.651 nan 8.230 nan 0.000 0.514 400 L N 6.440 127.574 121.223 -0.149 0.000 2.296 400 L HA 0.536 4.876 4.340 0.000 0.000 0.286 400 L C -0.135 176.616 176.870 -0.197 0.000 1.023 400 L CA -0.165 54.542 54.840 -0.222 0.000 0.812 400 L CB 1.093 43.133 42.059 -0.033 0.000 1.223 400 L HN 0.615 nan 8.230 nan 0.000 0.421 401 Q N 3.431 122.955 119.800 -0.459 0.000 2.331 401 Q HA 0.531 4.871 4.340 0.000 0.000 0.267 401 Q C -1.511 174.133 176.000 -0.594 0.000 1.006 401 Q CA -0.414 55.195 55.803 -0.323 0.000 0.818 401 Q CB 2.441 31.065 28.738 -0.191 0.000 1.276 401 Q HN 0.442 nan 8.270 nan 0.000 0.450 402 F N 0.947 120.863 119.950 -0.057 0.000 2.434 402 F HA 0.340 4.867 4.527 0.000 0.000 0.367 402 F C 0.950 176.721 175.800 -0.049 0.000 1.093 402 F CA -0.705 57.257 58.000 -0.063 0.000 1.085 402 F CB 1.233 40.194 39.000 -0.066 0.000 1.322 402 F HN 0.752 nan 8.300 nan 0.000 0.452 403 G N 1.571 110.400 108.800 0.048 0.000 2.607 403 G HA2 -0.004 3.956 3.960 0.000 0.000 0.215 403 G HA3 -0.004 3.956 3.960 0.000 0.000 0.215 403 G C 1.784 176.724 174.900 0.066 0.000 1.275 403 G CA 0.666 45.792 45.100 0.045 0.000 0.842 403 G HN 0.738 nan 8.290 nan 0.000 0.555 404 G N 0.583 109.413 108.800 0.051 0.000 2.450 404 G HA2 0.079 4.039 3.960 0.000 0.000 0.220 404 G HA3 0.079 4.039 3.960 0.000 0.000 0.220 404 G C 1.633 176.570 174.900 0.061 0.000 1.130 404 G CA 1.299 46.447 45.100 0.079 0.000 0.760 404 G HN 0.700 nan 8.290 nan 0.000 0.557 405 G N -0.855 107.920 108.800 -0.042 0.000 2.776 405 G HA2 0.192 4.152 3.960 0.000 0.000 0.209 405 G HA3 0.192 4.152 3.960 0.000 0.000 0.209 405 G C 1.334 176.281 174.900 0.078 0.000 1.145 405 G CA 1.461 46.432 45.100 -0.215 0.000 0.791 405 G HN 0.404 nan 8.290 nan 0.000 0.530 406 T N 0.083 114.734 114.554 0.161 0.000 3.174 406 T HA 0.091 4.441 4.350 0.000 0.000 0.252 406 T C 1.904 176.714 174.700 0.183 0.000 0.984 406 T CA -0.132 62.061 62.100 0.154 0.000 1.113 406 T CB -0.025 68.892 68.868 0.081 0.000 1.088 406 T HN 0.052 nan 8.240 nan 0.000 0.442 407 L N 1.653 122.962 121.223 0.145 0.000 2.610 407 L HA 0.286 4.626 4.340 0.000 0.000 0.232 407 L C 2.251 179.233 176.870 0.188 0.000 1.149 407 L CA 0.782 55.697 54.840 0.125 0.000 0.872 407 L CB -0.251 41.848 42.059 0.066 0.000 0.992 407 L HN 0.371 nan 8.230 nan 0.000 0.447 408 G N -2.960 106.024 108.800 0.307 0.000 2.986 408 G HA2 -0.086 3.874 3.960 0.000 0.000 0.213 408 G HA3 -0.086 3.874 3.960 0.000 0.000 0.213 408 G C 0.586 175.701 174.900 0.357 0.000 1.156 408 G CA -0.288 45.053 45.100 0.400 0.000 0.763 408 G HN 0.294 nan 8.290 nan 0.000 0.547 409 H N 2.028 121.252 119.070 0.258 0.000 2.928 409 H HA 0.057 4.613 4.556 0.000 0.000 0.338 409 H C -1.005 174.277 175.328 -0.077 0.000 1.047 409 H CA -0.969 55.073 56.048 -0.009 0.000 1.435 409 H CB 1.941 31.716 29.762 0.021 0.000 1.428 409 H HN 0.025 nan 8.280 nan 0.000 0.590 410 P HA -0.150 nan 4.420 nan 0.000 0.221 410 P C 0.654 178.142 177.300 0.314 0.000 1.145 410 P CA 1.182 64.232 63.100 -0.084 0.000 0.795 410 P CB 0.085 31.629 31.700 -0.260 0.000 0.775 411 W N 0.096 121.551 121.300 0.257 0.000 3.220 411 W HA 0.513 5.173 4.660 0.000 0.000 0.328 411 W C 1.099 177.675 176.519 0.094 0.000 1.205 411 W CA 0.365 57.809 57.345 0.165 0.000 1.773 411 W CB -0.624 28.936 29.460 0.165 0.000 1.086 411 W HN 0.061 nan 8.180 nan 0.000 0.622 412 G N 1.059 110.041 108.800 0.304 0.000 2.549 412 G HA2 -0.285 3.675 3.960 0.000 0.000 0.404 412 G HA3 -0.285 3.675 3.960 0.000 0.000 0.404 412 G C 0.633 175.562 174.900 0.048 0.000 1.292 412 G CA -0.140 45.045 45.100 0.140 0.000 0.935 412 G HN -0.028 nan 8.290 nan 0.000 0.512 413 N N -0.004 118.697 118.700 0.002 0.000 2.171 413 N HA 0.075 4.815 4.740 0.000 0.000 0.184 413 N C 2.687 178.135 175.510 -0.103 0.000 1.021 413 N CA 2.427 55.452 53.050 -0.042 0.000 0.854 413 N CB -0.673 37.782 38.487 -0.055 0.000 0.994 413 N HN 1.049 nan 8.380 nan 0.000 0.426 414 A N 1.523 124.274 122.820 -0.116 0.000 1.873 414 A HA -0.020 4.300 4.320 0.000 0.000 0.215 414 A C -0.232 177.263 177.584 -0.148 0.000 1.186 414 A CA 1.261 53.215 52.037 -0.138 0.000 0.616 414 A CB -1.505 17.411 19.000 -0.140 0.000 0.823 414 A HN 0.211 nan 8.150 nan 0.000 0.442 415 P HA -0.085 nan 4.420 nan 0.000 0.216 415 P C 1.684 178.603 177.300 -0.635 0.000 1.150 415 P CA 1.679 64.607 63.100 -0.287 0.000 0.837 415 P CB -0.309 31.311 31.700 -0.133 0.000 0.786 416 G N 0.130 108.551 108.800 -0.632 0.000 2.402 416 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 416 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 416 G C 1.662 176.445 174.900 -0.195 0.000 1.162 416 G CA 0.886 45.750 45.100 -0.394 0.000 0.777 416 G HN 0.308 nan 8.290 nan 0.000 0.539 417 A N 1.204 123.927 122.820 -0.162 0.000 1.902 417 A HA 0.263 4.584 4.320 0.000 0.000 0.217 417 A C 2.805 180.304 177.584 -0.142 0.000 1.181 417 A CA 2.269 54.230 52.037 -0.128 0.000 0.623 417 A CB -0.781 18.155 19.000 -0.107 0.000 0.818 417 A HN 0.776 nan 8.150 nan 0.000 0.443 418 A N -0.235 122.495 122.820 -0.150 0.000 1.933 418 A HA 0.191 4.511 4.320 0.000 0.000 0.218 418 A C 2.476 179.977 177.584 -0.139 0.000 1.175 418 A CA 1.970 53.938 52.037 -0.115 0.000 0.628 418 A CB -0.917 18.033 19.000 -0.084 0.000 0.814 418 A HN 1.012 nan 8.150 nan 0.000 0.444 419 A N 0.440 123.145 122.820 -0.191 0.000 1.877 419 A HA -0.212 4.108 4.320 0.000 0.000 0.216 419 A C 1.885 179.335 177.584 -0.224 0.000 1.186 419 A CA 1.768 53.687 52.037 -0.196 0.000 0.620 419 A CB -0.842 18.075 19.000 -0.138 0.000 0.822 419 A HN 0.699 nan 8.150 nan 0.000 0.443 420 N N -1.061 117.482 118.700 -0.261 0.000 2.120 420 N HA -0.176 4.564 4.740 0.000 0.000 0.188 420 N C 1.968 177.324 175.510 -0.257 0.000 1.024 420 N CA 1.404 54.217 53.050 -0.394 0.000 0.852 420 N CB -0.137 38.025 38.487 -0.541 0.000 1.003 420 N HN 0.445 nan 8.380 nan 0.000 0.424 421 R N 1.207 121.610 120.500 -0.160 0.000 2.075 421 R HA 0.007 4.347 4.340 0.000 0.000 0.232 421 R C 1.778 178.051 176.300 -0.043 0.000 1.126 421 R CA 0.972 57.021 56.100 -0.084 0.000 0.963 421 R CB -0.755 29.509 30.300 -0.060 0.000 0.858 421 R HN -0.005 nan 8.270 nan 0.000 0.435 422 V N 1.070 120.957 119.914 -0.044 0.000 2.255 422 V HA -0.277 3.843 4.120 0.000 0.000 0.247 422 V C 2.379 178.454 176.094 -0.032 0.000 1.051 422 V CA 2.166 64.472 62.300 0.010 0.000 1.018 422 V CB -1.098 30.672 31.823 -0.089 0.000 0.641 422 V HN 0.573 nan 8.190 nan 0.000 0.445 423 A N -0.329 122.412 122.820 -0.132 0.000 1.892 423 A HA -0.253 4.067 4.320 0.000 0.000 0.218 423 A C 2.182 179.731 177.584 -0.059 0.000 1.188 423 A CA 2.389 54.343 52.037 -0.138 0.000 0.631 423 A CB -0.687 18.181 19.000 -0.219 0.000 0.822 423 A HN 0.476 nan 8.150 nan 0.000 0.447 424 L N 0.099 121.290 121.223 -0.054 0.000 2.017 424 L HA -0.165 4.175 4.340 0.000 0.000 0.208 424 L C 2.216 179.105 176.870 0.031 0.000 1.073 424 L CA 2.552 57.393 54.840 0.002 0.000 0.745 424 L CB -0.744 41.317 42.059 0.004 0.000 0.894 424 L HN 0.531 nan 8.230 nan 0.000 0.432 425 E N -0.451 119.771 120.200 0.037 0.000 2.150 425 E HA -0.172 4.178 4.350 0.000 0.000 0.193 425 E C 2.124 178.774 176.600 0.082 0.000 0.985 425 E CA 0.975 57.411 56.400 0.060 0.000 0.814 425 E CB -0.257 29.483 29.700 0.068 0.000 0.752 425 E HN 0.668 nan 8.360 nan 0.000 0.466 426 A N 1.033 123.916 122.820 0.105 0.000 1.877 426 A HA -0.184 4.136 4.320 0.000 0.000 0.216 426 A C 2.474 180.107 177.584 0.083 0.000 1.186 426 A CA 1.174 53.287 52.037 0.126 0.000 0.620 426 A CB -0.867 18.218 19.000 0.142 0.000 0.822 426 A HN 0.338 nan 8.150 nan 0.000 0.443 427 C N -0.974 118.363 119.300 0.061 0.000 2.429 427 C HA -0.088 4.372 4.460 0.000 0.000 0.277 427 C C 3.047 178.075 174.990 0.064 0.000 1.262 427 C CA 1.562 60.617 59.018 0.062 0.000 1.733 427 C CB -1.552 26.225 27.740 0.063 0.000 2.010 427 C HN 0.651 nan 8.230 nan 0.000 0.483 428 T N 0.176 114.767 114.554 0.062 0.000 2.720 428 T HA -0.274 4.076 4.350 0.000 0.000 0.268 428 T C 1.850 176.582 174.700 0.053 0.000 1.037 428 T CA 1.825 63.961 62.100 0.059 0.000 1.144 428 T CB -0.401 68.500 68.868 0.056 0.000 0.864 428 T HN 0.686 nan 8.240 nan 0.000 0.444 429 Q N 0.597 120.429 119.800 0.054 0.000 2.050 429 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 429 Q C 2.528 178.556 176.000 0.046 0.000 0.980 429 Q CA 1.524 57.355 55.803 0.046 0.000 0.840 429 Q CB -0.306 28.461 28.738 0.048 0.000 0.898 429 Q HN 0.539 nan 8.270 nan 0.000 0.424 430 A N 1.338 124.190 122.820 0.055 0.000 1.902 430 A HA -0.195 4.125 4.320 0.000 0.000 0.217 430 A C 2.181 179.793 177.584 0.047 0.000 1.181 430 A CA 1.325 53.393 52.037 0.053 0.000 0.623 430 A CB -0.698 18.338 19.000 0.061 0.000 0.818 430 A HN 0.304 nan 8.150 nan 0.000 0.443 431 R N 0.455 120.985 120.500 0.050 0.000 2.094 431 R HA -0.166 4.174 4.340 0.000 0.000 0.239 431 R C 1.774 178.098 176.300 0.040 0.000 1.137 431 R CA 2.175 58.303 56.100 0.047 0.000 0.943 431 R CB -0.864 29.467 30.300 0.053 0.000 0.850 431 R HN 0.772 nan 8.270 nan 0.000 0.433 432 N N 0.120 118.843 118.700 0.039 0.000 2.289 432 N HA -0.144 4.596 4.740 0.000 0.000 0.184 432 N C 1.210 176.737 175.510 0.028 0.000 1.016 432 N CA 0.864 53.934 53.050 0.033 0.000 0.872 432 N CB -0.024 38.482 38.487 0.031 0.000 0.973 432 N HN 0.421 nan 8.380 nan 0.000 0.433 433 E N -0.399 119.818 120.200 0.029 0.000 2.481 433 E HA 0.045 4.395 4.350 0.000 0.000 0.195 433 E C 0.950 177.565 176.600 0.025 0.000 1.047 433 E CA 0.162 56.577 56.400 0.025 0.000 0.867 433 E CB 0.364 30.080 29.700 0.027 0.000 0.858 433 E HN 0.451 nan 8.360 nan 0.000 0.513 434 G N 1.594 110.411 108.800 0.028 0.000 2.163 434 G HA2 -0.225 3.735 3.960 0.000 0.000 0.213 434 G HA3 -0.225 3.735 3.960 0.000 0.000 0.213 434 G C 0.150 175.068 174.900 0.029 0.000 0.991 434 G CA -0.485 44.631 45.100 0.026 0.000 0.653 434 G HN 0.038 nan 8.290 nan 0.000 0.518 435 R N 0.573 121.093 120.500 0.034 0.000 2.594 435 R HA 0.322 4.662 4.340 0.000 0.000 0.272 435 R C -0.622 175.701 176.300 0.038 0.000 1.074 435 R CA -0.299 55.823 56.100 0.037 0.000 1.105 435 R CB 0.589 30.915 30.300 0.043 0.000 1.008 435 R HN 0.221 nan 8.270 nan 0.000 0.472 436 D N 2.902 123.324 120.400 0.038 0.000 2.365 436 D HA 0.059 4.699 4.640 0.000 0.000 0.237 436 D C 1.014 177.342 176.300 0.046 0.000 1.190 436 D CA -0.132 53.891 54.000 0.037 0.000 0.867 436 D CB 0.713 41.532 40.800 0.032 0.000 1.050 436 D HN 0.404 nan 8.370 nan 0.000 0.491 437 L N 3.189 124.443 121.223 0.050 0.000 2.201 437 L HA -0.081 4.259 4.340 0.000 0.000 0.212 437 L C 2.358 179.269 176.870 0.067 0.000 1.105 437 L CA 0.949 55.827 54.840 0.063 0.000 0.775 437 L CB -0.248 41.852 42.059 0.068 0.000 0.913 437 L HN 0.465 nan 8.230 nan 0.000 0.440 438 A N -0.177 122.675 122.820 0.054 0.000 1.933 438 A HA -0.206 4.114 4.320 0.000 0.000 0.218 438 A C 2.498 180.114 177.584 0.053 0.000 1.175 438 A CA 1.586 53.654 52.037 0.051 0.000 0.628 438 A CB -0.352 18.669 19.000 0.036 0.000 0.814 438 A HN 0.320 nan 8.150 nan 0.000 0.444 439 R N -0.884 119.644 120.500 0.048 0.000 2.123 439 R HA 0.077 4.417 4.340 0.000 0.000 0.209 439 R C 1.166 177.498 176.300 0.053 0.000 1.078 439 R CA 0.916 57.043 56.100 0.044 0.000 1.028 439 R CB 0.114 30.434 30.300 0.034 0.000 0.939 439 R HN 0.586 nan 8.270 nan 0.000 0.463 440 E N -0.728 119.507 120.200 0.058 0.000 2.474 440 E HA 0.078 4.428 4.350 0.000 0.000 0.195 440 E C 1.382 178.032 176.600 0.084 0.000 1.039 440 E CA 0.132 56.571 56.400 0.065 0.000 0.881 440 E CB 0.718 30.452 29.700 0.056 0.000 0.970 440 E HN 0.413 nan 8.360 nan 0.000 0.486 441 G N 1.498 110.355 108.800 0.096 0.000 2.446 441 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 441 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 441 G C 1.534 176.531 174.900 0.161 0.000 1.168 441 G CA 0.816 45.987 45.100 0.119 0.000 0.771 441 G HN 0.388 nan 8.290 nan 0.000 0.551 442 G N 0.728 109.646 108.800 0.195 0.000 2.440 442 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 442 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 442 G C 1.477 176.519 174.900 0.237 0.000 1.154 442 G CA 1.364 46.641 45.100 0.294 0.000 0.767 442 G HN 0.345 nan 8.290 nan 0.000 0.552 443 D N 0.066 120.552 120.400 0.143 0.000 2.144 443 D HA -0.060 4.580 4.640 0.000 0.000 0.200 443 D C 2.777 179.130 176.300 0.089 0.000 0.978 443 D CA 0.528 54.592 54.000 0.106 0.000 0.833 443 D CB -0.345 40.503 40.800 0.080 0.000 0.961 443 D HN 0.213 nan 8.370 nan 0.000 0.470 444 V N 1.463 121.428 119.914 0.084 0.000 2.295 444 V HA -0.212 3.908 4.120 0.000 0.000 0.246 444 V C 2.437 178.545 176.094 0.024 0.000 1.049 444 V CA 0.996 63.336 62.300 0.066 0.000 1.024 444 V CB -0.224 31.640 31.823 0.068 0.000 0.648 444 V HN 0.178 nan 8.190 nan 0.000 0.447 445 I N -0.021 120.549 120.570 -0.001 0.000 2.202 445 I HA -0.181 3.989 4.170 0.000 0.000 0.242 445 I C 2.661 178.678 176.117 -0.167 0.000 1.091 445 I CA 1.635 62.843 61.300 -0.153 0.000 1.368 445 I CB -1.242 36.588 38.000 -0.283 0.000 1.058 445 I HN 0.304 nan 8.210 nan 0.000 0.410 446 R N 0.329 120.824 120.500 -0.008 0.000 2.105 446 R HA -0.127 4.213 4.340 0.000 0.000 0.239 446 R C 2.471 178.757 176.300 -0.023 0.000 1.135 446 R CA 1.664 57.776 56.100 0.021 0.000 0.967 446 R CB -0.279 30.097 30.300 0.127 0.000 0.861 446 R HN 0.289 nan 8.270 nan 0.000 0.442 447 S N 0.473 116.177 115.700 0.008 0.000 2.383 447 S HA -0.104 4.366 4.470 0.000 0.000 0.227 447 S C 2.001 176.593 174.600 -0.012 0.000 1.026 447 S CA 1.162 59.389 58.200 0.045 0.000 0.981 447 S CB -0.043 63.220 63.200 0.106 0.000 0.818 447 S HN 0.478 nan 8.310 nan 0.000 0.472 448 A N 0.320 123.060 122.820 -0.132 0.000 1.968 448 A HA -0.096 4.224 4.320 0.000 0.000 0.217 448 A C 2.276 179.327 177.584 -0.890 0.000 1.169 448 A CA 1.109 52.846 52.037 -0.501 0.000 0.638 448 A CB -1.146 17.654 19.000 -0.334 0.000 0.812 448 A HN 0.601 nan 8.150 nan 0.000 0.446 449 C N -0.554 118.453 119.300 -0.488 0.000 2.409 449 C HA -0.074 4.387 4.460 0.000 0.000 0.284 449 C C 2.583 177.393 174.990 -0.300 0.000 1.354 449 C CA 1.377 60.160 59.018 -0.391 0.000 1.787 449 C CB -1.189 26.407 27.740 -0.241 0.000 1.900 449 C HN 0.603 nan 8.230 nan 0.000 0.520 450 K N 0.130 120.387 120.400 -0.238 0.000 2.217 450 K HA -0.064 4.256 4.320 0.000 0.000 0.202 450 K C 1.791 178.402 176.600 0.018 0.000 1.051 450 K CA 1.191 57.442 56.287 -0.060 0.000 0.952 450 K CB -0.058 32.469 32.500 0.046 0.000 0.736 450 K HN 0.845 nan 8.250 nan 0.000 0.453 451 W N -1.551 119.749 121.300 -0.001 0.000 2.998 451 W HA 0.375 5.035 4.660 0.000 0.000 0.336 451 W C -0.066 176.456 176.519 0.005 0.000 1.112 451 W CA -0.412 56.935 57.345 0.004 0.000 1.682 451 W CB 0.052 29.512 29.460 0.000 0.000 1.065 451 W HN -0.197 nan 8.180 nan 0.000 0.570 452 S N 2.834 118.228 115.700 -0.509 0.000 2.577 452 S HA 0.380 4.850 4.470 0.000 0.000 0.294 452 S C -1.600 172.869 174.600 -0.219 0.000 1.161 452 S CA -1.275 56.688 58.200 -0.395 0.000 1.143 452 S CB 1.280 64.014 63.200 -0.777 0.000 0.991 452 S HN -0.295 nan 8.310 nan 0.000 0.475 453 P HA -0.044 nan 4.420 nan 0.000 0.218 453 P C 0.871 178.119 177.300 -0.087 0.000 1.149 453 P CA 0.894 64.039 63.100 0.074 0.000 0.817 453 P CB 0.269 32.156 31.700 0.310 0.000 0.785 454 E N -0.500 119.656 120.200 -0.073 0.000 2.031 454 E HA -0.155 4.195 4.350 0.000 0.000 0.193 454 E C 1.858 178.318 176.600 -0.234 0.000 0.994 454 E CA 0.821 57.090 56.400 -0.219 0.000 0.800 454 E CB -1.366 28.266 29.700 -0.115 0.000 0.752 454 E HN 0.096 nan 8.360 nan 0.000 0.447 455 L N 0.657 121.722 121.223 -0.264 0.000 2.017 455 L HA -0.110 4.230 4.340 0.000 0.000 0.208 455 L C 2.076 178.745 176.870 -0.335 0.000 1.073 455 L CA 2.120 56.773 54.840 -0.311 0.000 0.745 455 L CB -1.006 40.810 42.059 -0.404 0.000 0.894 455 L HN 0.132 nan 8.230 nan 0.000 0.432 456 A N -0.468 122.164 122.820 -0.313 0.000 1.892 456 A HA -0.218 4.102 4.320 0.000 0.000 0.218 456 A C 2.455 179.858 177.584 -0.300 0.000 1.188 456 A CA 2.288 54.170 52.037 -0.257 0.000 0.631 456 A CB -1.266 17.632 19.000 -0.171 0.000 0.822 456 A HN 0.600 nan 8.150 nan 0.000 0.447 457 A N -0.453 122.092 122.820 -0.459 0.000 1.898 457 A HA 0.205 4.526 4.320 0.000 0.000 0.216 457 A C 2.513 179.665 177.584 -0.721 0.000 1.181 457 A CA 2.044 53.677 52.037 -0.673 0.000 0.620 457 A CB -0.993 17.227 19.000 -1.300 0.000 0.819 457 A HN 1.081 nan 8.150 nan 0.000 0.442 458 A N -0.836 121.618 122.820 -0.610 0.000 1.877 458 A HA -0.169 4.151 4.320 0.000 0.000 0.216 458 A C 2.301 179.733 177.584 -0.253 0.000 1.186 458 A CA 1.655 53.423 52.037 -0.448 0.000 0.620 458 A CB -1.340 17.669 19.000 0.015 0.000 0.822 458 A HN 0.599 nan 8.150 nan 0.000 0.443 459 C N -0.755 118.399 119.300 -0.243 0.000 2.413 459 C HA -0.109 4.351 4.460 0.000 0.000 0.276 459 C C 2.664 177.777 174.990 0.205 0.000 1.248 459 C CA 1.214 60.181 59.018 -0.083 0.000 1.742 459 C CB -1.150 26.420 27.740 -0.283 0.000 2.017 459 C HN 0.641 nan 8.230 nan 0.000 0.481 460 E N 0.425 120.589 120.200 -0.059 0.000 2.106 460 E HA -0.143 4.207 4.350 0.000 0.000 0.192 460 E C 2.209 178.698 176.600 -0.186 0.000 0.984 460 E CA 1.145 57.493 56.400 -0.087 0.000 0.806 460 E CB -0.016 29.593 29.700 -0.151 0.000 0.750 460 E HN 0.494 nan 8.360 nan 0.000 0.458 461 V N -0.071 119.598 119.914 -0.408 0.000 2.358 461 V HA -0.183 3.937 4.120 0.000 0.000 0.246 461 V C 1.510 177.282 176.094 -0.537 0.000 1.047 461 V CA 1.212 63.127 62.300 -0.642 0.000 1.035 461 V CB -0.271 30.841 31.823 -1.185 0.000 0.658 461 V HN 0.404 nan 8.190 nan 0.000 0.452 462 W N -0.320 120.899 121.300 -0.136 0.000 3.123 462 W HA 0.325 4.985 4.660 0.000 0.000 0.383 462 W C 1.879 178.278 176.519 -0.201 0.000 1.102 462 W CA -0.820 56.358 57.345 -0.279 0.000 1.865 462 W CB -0.316 28.760 29.460 -0.641 0.000 1.111 462 W HN 0.270 nan 8.180 nan 0.000 0.621 463 K N 1.316 121.778 120.400 0.104 0.000 2.089 463 K HA -0.219 4.101 4.320 0.000 0.000 0.210 463 K C 1.249 177.695 176.600 -0.257 0.000 1.048 463 K CA 1.756 57.954 56.287 -0.148 0.000 0.926 463 K CB 0.262 32.702 32.500 -0.100 0.000 0.714 463 K HN -0.081 nan 8.250 nan 0.000 0.448 464 E N 0.281 120.402 120.200 -0.132 0.000 2.479 464 E HA 0.019 4.369 4.350 0.000 0.000 0.193 464 E C 0.042 176.591 176.600 -0.085 0.000 1.049 464 E CA 0.115 56.441 56.400 -0.123 0.000 0.870 464 E CB 0.354 29.995 29.700 -0.098 0.000 0.944 464 E HN 0.248 nan 8.360 nan 0.000 0.492 465 I N 2.109 122.661 120.570 -0.029 0.000 2.337 465 I HA 0.183 4.353 4.170 0.000 0.000 0.291 465 I C 0.372 176.530 176.117 0.068 0.000 1.046 465 I CA 0.002 61.300 61.300 -0.003 0.000 1.324 465 I CB 0.124 38.170 38.000 0.078 0.000 1.409 465 I HN -0.263 nan 8.210 nan 0.000 0.494 466 K N 5.644 125.938 120.400 -0.177 0.000 2.482 466 K HA 0.607 4.927 4.320 0.000 0.000 0.257 466 K C -1.476 174.885 176.600 -0.398 0.000 0.969 466 K CA -0.591 55.642 56.287 -0.091 0.000 0.842 466 K CB 2.600 35.078 32.500 -0.037 0.000 1.359 466 K HN 0.159 nan 8.250 nan 0.000 0.441 467 F N 1.616 121.665 119.950 0.164 0.000 2.532 467 F HA 0.298 4.825 4.527 0.000 0.000 0.365 467 F C -0.480 175.403 175.800 0.138 0.000 1.112 467 F CA -0.539 57.582 58.000 0.201 0.000 1.082 467 F CB 1.485 40.628 39.000 0.238 0.000 1.319 467 F HN 0.276 nan 8.300 nan 0.000 0.457 468 E N 3.820 124.030 120.200 0.017 0.000 2.255 468 E HA 0.545 4.895 4.350 0.000 0.000 0.256 468 E C -1.322 175.071 176.600 -0.346 0.000 0.887 468 E CA -0.497 55.866 56.400 -0.060 0.000 0.782 468 E CB 1.942 31.587 29.700 -0.093 0.000 1.214 468 E HN 0.315 nan 8.360 nan 0.000 0.417 469 F N 0.399 120.394 119.950 0.075 0.000 2.613 469 F HA 0.196 4.724 4.527 0.000 0.000 0.314 469 F C 0.110 175.938 175.800 0.047 0.000 1.075 469 F CA -1.195 56.841 58.000 0.060 0.000 0.945 469 F CB 1.496 40.537 39.000 0.070 0.000 1.310 469 F HN 0.265 nan 8.300 nan 0.000 0.467 470 D N 0.951 121.490 120.400 0.232 0.000 2.458 470 D HA 0.109 4.749 4.640 0.000 0.000 0.243 470 D C -0.417 175.966 176.300 0.139 0.000 1.146 470 D CA 0.485 54.571 54.000 0.144 0.000 0.877 470 D CB 0.763 41.631 40.800 0.112 0.000 1.176 470 D HN 0.412 nan 8.370 nan 0.000 0.461 471 T N 5.808 120.426 114.554 0.106 0.000 2.814 471 T HA 0.092 4.442 4.350 0.000 0.000 0.297 471 T C 1.460 176.205 174.700 0.076 0.000 0.956 471 T CA -0.730 61.424 62.100 0.091 0.000 1.123 471 T CB 0.729 69.648 68.868 0.084 0.000 0.902 471 T HN 0.301 nan 8.240 nan 0.000 0.528 472 I N 1.779 122.389 120.570 0.065 0.000 2.235 472 I HA 0.007 4.177 4.170 0.000 0.000 0.241 472 I C 1.438 177.598 176.117 0.072 0.000 1.085 472 I CA 0.957 62.291 61.300 0.057 0.000 1.378 472 I CB -0.676 37.345 38.000 0.036 0.000 1.076 472 I HN 0.575 nan 8.210 nan 0.000 0.415 473 D N 2.714 123.164 120.400 0.083 0.000 2.608 473 D HA 0.073 4.713 4.640 0.000 0.000 0.224 473 D C 0.046 176.432 176.300 0.143 0.000 1.123 473 D CA 0.086 54.158 54.000 0.120 0.000 1.030 473 D CB -0.217 40.656 40.800 0.121 0.000 1.093 473 D HN 0.074 nan 8.370 nan 0.000 0.497 474 K N 1.647 122.116 120.400 0.116 0.000 2.185 474 K HA 0.311 4.631 4.320 0.000 0.000 0.271 474 K C 0.635 177.304 176.600 0.114 0.000 1.013 474 K CA -0.760 55.588 56.287 0.102 0.000 0.943 474 K CB 1.468 34.011 32.500 0.073 0.000 0.998 474 K HN 0.278 nan 8.250 nan 0.000 0.468 475 L N 0.000 121.280 121.223 0.095 0.000 2.949 475 L HA 0.000 4.340 4.340 0.000 0.000 0.249 475 L CA 0.000 54.891 54.840 0.085 0.000 0.813 475 L CB 0.000 42.085 42.059 0.044 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502