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 1ni4_1_D DATA FIRST_RESID 0 DATA SEQUENCE SLQVTVRDAI NQGXDEELER DEKVFLLGEE VAQYDGAYKV SRGLWKKYGD DATA SEQUENCE KRIIDTPISE XGFAGIAVGA AXAGLRPICE FXTFNFSXQA IDQVINSAAK DATA SEQUENCE TYYXSGGLQP VPIVFRGPNG ASAGVAAQHS QCFAAWYGHC PGLKVVSPWN DATA SEQUENCE SEDAKGLIKS AIRDNNPVVV LENELXYGVP FEFPPEAQSK DFLIPIGKAK DATA SEQUENCE IERQGTHITV VSHSRPVGHC LEAAAVLSKE GVECEVINXR TIRPXDXETI DATA SEQUENCE EASVXKTNHL VTVEGGWPQF GVGAEICARI XEGPAFNFLD APAVRVTGAD DATA SEQUENCE VPXPYAKILE DNSIPQVKDI IFAIKKTLNI 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.623 174.600 0.039 0.000 1.055 0 S CA 0.000 58.212 58.200 0.020 0.000 1.107 0 S CB 0.000 63.202 63.200 0.004 0.000 0.593 1 L N 0.380 121.644 121.223 0.070 0.000 2.940 1 L HA 0.727 5.067 4.340 -0.000 0.000 0.270 1 L C -1.373 175.546 176.870 0.080 0.000 1.030 1 L CA -0.851 54.028 54.840 0.065 0.000 0.928 1 L CB 0.604 42.699 42.059 0.060 0.000 1.506 1 L HN -0.104 nan 8.230 nan 0.000 0.405 2 Q N 1.519 121.339 119.800 0.032 0.000 2.296 2 Q HA 0.716 5.056 4.340 -0.000 0.000 0.257 2 Q C -0.622 175.349 176.000 -0.049 0.000 0.942 2 Q CA -0.400 55.405 55.803 0.003 0.000 0.939 2 Q CB 2.269 30.994 28.738 -0.022 0.000 1.198 2 Q HN 0.801 nan 8.270 nan 0.000 0.429 3 V N -0.666 119.187 119.914 -0.101 0.000 2.733 3 V HA 0.647 4.767 4.120 -0.000 0.000 0.306 3 V C 0.098 176.083 176.094 -0.181 0.000 1.084 3 V CA -0.898 61.262 62.300 -0.232 0.000 0.905 3 V CB 1.593 33.071 31.823 -0.575 0.000 1.010 3 V HN 0.790 nan 8.190 nan 0.000 0.424 4 T N 1.350 115.825 114.554 -0.131 0.000 2.788 4 T HA 0.411 4.761 4.350 -0.000 0.000 0.287 4 T C 1.210 175.886 174.700 -0.039 0.000 1.007 4 T CA 0.271 62.342 62.100 -0.050 0.000 1.005 4 T CB 1.451 70.301 68.868 -0.030 0.000 1.012 4 T HN 0.784 nan 8.240 nan 0.000 0.530 5 V N 1.377 121.329 119.914 0.062 0.000 2.343 5 V HA -0.139 3.981 4.120 -0.000 0.000 0.247 5 V C 2.991 179.122 176.094 0.062 0.000 1.051 5 V CA 2.232 64.575 62.300 0.071 0.000 1.036 5 V CB -1.135 30.771 31.823 0.139 0.000 0.654 5 V HN 0.976 nan 8.190 nan 0.000 0.451 6 R N 0.496 121.038 120.500 0.070 0.000 2.096 6 R HA -0.232 4.108 4.340 -0.000 0.000 0.240 6 R C 1.851 178.106 176.300 -0.074 0.000 1.139 6 R CA 2.407 58.471 56.100 -0.060 0.000 0.952 6 R CB -0.473 29.770 30.300 -0.095 0.000 0.854 6 R HN 0.469 nan 8.270 nan 0.000 0.436 7 D N 0.138 120.491 120.400 -0.078 0.000 2.224 7 D HA -0.029 4.611 4.640 -0.000 0.000 0.205 7 D C 1.661 177.886 176.300 -0.125 0.000 0.965 7 D CA 1.234 55.174 54.000 -0.100 0.000 0.852 7 D CB -0.011 40.715 40.800 -0.123 0.000 0.947 7 D HN 0.452 nan 8.370 nan 0.000 0.494 8 A N 0.493 123.219 122.820 -0.156 0.000 1.929 8 A HA -0.040 4.279 4.320 -0.000 0.000 0.216 8 A C 2.265 179.858 177.584 0.015 0.000 1.176 8 A CA 0.550 52.502 52.037 -0.142 0.000 0.628 8 A CB -0.456 18.448 19.000 -0.160 0.000 0.816 8 A HN 0.154 nan 8.150 nan 0.000 0.444 9 I N -0.005 120.575 120.570 0.018 0.000 2.353 9 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 9 I C 2.461 178.593 176.117 0.026 0.000 1.119 9 I CA 1.190 62.516 61.300 0.043 0.000 1.417 9 I CB -0.389 37.640 38.000 0.049 0.000 1.078 9 I HN 0.436 nan 8.210 nan 0.000 0.421 10 N N 1.054 119.754 118.700 0.000 0.000 2.166 10 N HA -0.241 4.499 4.740 -0.000 0.000 0.186 10 N C 1.883 177.414 175.510 0.035 0.000 1.019 10 N CA 1.584 54.639 53.050 0.009 0.000 0.856 10 N CB 0.006 38.488 38.487 -0.008 0.000 0.993 10 N HN 0.449 nan 8.380 nan 0.000 0.426 11 Q N 0.021 119.843 119.800 0.037 0.000 2.050 11 Q HA -0.007 4.333 4.340 -0.000 0.000 0.202 11 Q C 0.962 177.017 176.000 0.091 0.000 0.980 11 Q CA 1.095 56.939 55.803 0.069 0.000 0.840 11 Q CB -0.374 28.415 28.738 0.084 0.000 0.898 11 Q HN 0.341 nan 8.270 nan 0.000 0.424 15 E N 0.845 121.094 120.200 0.081 0.000 2.110 15 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 15 E C 1.368 177.992 176.600 0.039 0.000 0.988 15 E CA 1.012 57.455 56.400 0.072 0.000 0.804 15 E CB 0.148 29.894 29.700 0.077 0.000 0.745 15 E HN 0.285 nan 8.360 nan 0.000 0.458 16 E N 0.597 120.802 120.200 0.008 0.000 2.208 16 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 16 E C 2.188 178.752 176.600 -0.060 0.000 0.988 16 E CA 0.486 56.872 56.400 -0.023 0.000 0.828 16 E CB -0.034 29.643 29.700 -0.037 0.000 0.763 16 E HN 0.318 nan 8.360 nan 0.000 0.478 17 L N 0.495 121.650 121.223 -0.113 0.000 2.093 17 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 17 L C 2.525 179.306 176.870 -0.148 0.000 1.085 17 L CA 1.130 55.812 54.840 -0.264 0.000 0.755 17 L CB -0.198 41.471 42.059 -0.651 0.000 0.904 17 L HN 0.096 nan 8.230 nan 0.000 0.435 18 E N 0.164 120.378 120.200 0.023 0.000 2.152 18 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 18 E C 2.330 178.971 176.600 0.068 0.000 0.983 18 E CA 0.683 57.166 56.400 0.139 0.000 0.818 18 E CB 0.151 29.957 29.700 0.175 0.000 0.758 18 E HN 0.251 nan 8.360 nan 0.000 0.467 19 R N 0.121 120.642 120.500 0.034 0.000 2.090 19 R HA -0.085 4.255 4.340 -0.000 0.000 0.228 19 R C -0.177 176.129 176.300 0.011 0.000 1.110 19 R CA 1.393 57.506 56.100 0.022 0.000 0.973 19 R CB 0.295 30.603 30.300 0.014 0.000 0.869 19 R HN -0.021 nan 8.270 nan 0.000 0.440 20 D N -0.061 120.337 120.400 -0.003 0.000 2.686 20 D HA 0.004 4.644 4.640 -0.000 0.000 0.249 20 D C -0.058 176.239 176.300 -0.005 0.000 1.260 20 D CA -0.424 53.573 54.000 -0.004 0.000 0.910 20 D CB 1.687 42.480 40.800 -0.012 0.000 1.323 20 D HN 0.310 nan 8.370 nan 0.000 0.561 21 E N 2.210 122.415 120.200 0.010 0.000 2.409 21 E HA -0.108 4.241 4.350 -0.000 0.000 0.198 21 E C 0.793 177.410 176.600 0.029 0.000 1.024 21 E CA 0.667 57.077 56.400 0.016 0.000 0.861 21 E CB 0.168 29.880 29.700 0.021 0.000 0.788 21 E HN 0.319 nan 8.360 nan 0.000 0.521 22 K N 0.865 121.286 120.400 0.035 0.000 2.418 22 K HA 0.092 4.411 4.320 -0.000 0.000 0.195 22 K C 0.141 176.820 176.600 0.132 0.000 1.035 22 K CA 0.056 56.386 56.287 0.072 0.000 1.003 22 K CB 0.552 33.080 32.500 0.048 0.000 0.793 22 K HN -0.027 nan 8.250 nan 0.000 0.494 23 V N 2.635 122.584 119.914 0.059 0.000 2.583 23 V HA 0.226 4.345 4.120 -0.000 0.000 0.287 23 V C -0.322 175.829 176.094 0.095 0.000 1.051 23 V CA -0.261 62.043 62.300 0.007 0.000 1.010 23 V CB 0.265 32.042 31.823 -0.077 0.000 0.988 23 V HN 0.167 nan 8.190 nan 0.000 0.478 24 F N 3.992 123.875 119.950 -0.112 0.000 2.693 24 F HA 0.791 5.318 4.527 -0.000 0.000 0.309 24 F C -1.601 174.138 175.800 -0.102 0.000 1.129 24 F CA -1.476 56.458 58.000 -0.110 0.000 0.948 24 F CB 1.473 40.429 39.000 -0.074 0.000 1.315 24 F HN 0.381 nan 8.300 nan 0.000 0.447 25 L N 4.306 125.514 121.223 -0.024 0.000 2.334 25 L HA 0.888 5.228 4.340 -0.000 0.000 0.276 25 L C -1.326 175.544 176.870 -0.000 0.000 1.014 25 L CA -1.010 53.758 54.840 -0.119 0.000 0.815 25 L CB 1.814 43.833 42.059 -0.065 0.000 1.268 25 L HN 0.931 nan 8.230 nan 0.000 0.428 26 L N 2.486 123.642 121.223 -0.112 0.000 2.472 26 L HA 1.116 5.455 4.340 -0.000 0.000 0.260 26 L C -0.606 176.078 176.870 -0.311 0.000 0.963 26 L CA -0.077 54.691 54.840 -0.119 0.000 0.829 26 L CB 1.971 44.030 42.059 -0.000 0.000 1.348 26 L HN 0.858 nan 8.230 nan 0.000 0.408 27 G N 1.482 110.020 108.800 -0.437 0.000 2.313 27 G HA2 0.233 4.193 3.960 -0.000 0.000 0.296 27 G HA3 0.233 4.193 3.960 -0.000 0.000 0.296 27 G C -1.900 172.737 174.900 -0.438 0.000 1.356 27 G CA -0.918 43.815 45.100 -0.613 0.000 0.833 27 G HN 0.767 nan 8.290 nan 0.000 0.552 28 E N 1.180 121.190 120.200 -0.316 0.000 2.290 28 E HA 0.389 4.739 4.350 -0.000 0.000 0.277 28 E C -0.094 176.422 176.600 -0.140 0.000 1.035 28 E CA 0.019 56.312 56.400 -0.180 0.000 0.873 28 E CB 0.624 30.287 29.700 -0.062 0.000 1.029 28 E HN 0.441 nan 8.360 nan 0.000 0.419 29 E N 0.891 120.992 120.200 -0.166 0.000 2.883 29 E HA -0.232 4.118 4.350 -0.000 0.000 0.271 29 E C 0.764 177.347 176.600 -0.029 0.000 1.049 29 E CA 0.553 56.870 56.400 -0.138 0.000 0.817 29 E CB -1.791 27.749 29.700 -0.266 0.000 1.407 29 E HN 0.415 nan 8.360 nan 0.000 0.434 30 V N -1.059 118.814 119.914 -0.068 0.000 2.871 30 V HA -0.047 4.073 4.120 -0.000 0.000 0.256 30 V C 1.791 177.878 176.094 -0.012 0.000 1.082 30 V CA 2.055 64.338 62.300 -0.028 0.000 1.105 30 V CB 0.074 31.863 31.823 -0.056 0.000 0.713 30 V HN 0.495 nan 8.190 nan 0.000 0.473 31 A N -1.004 121.758 122.820 -0.096 0.000 2.536 31 A HA 0.025 4.345 4.320 -0.000 0.000 0.219 31 A C 1.883 179.282 177.584 -0.309 0.000 1.926 31 A CA 0.855 52.780 52.037 -0.187 0.000 0.710 31 A CB -0.502 18.231 19.000 -0.446 0.000 1.364 31 A HN 0.427 nan 8.150 nan 0.000 0.522 32 Q N -1.757 117.618 119.800 -0.709 0.000 2.226 32 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 32 Q C 1.695 177.589 176.000 -0.176 0.000 0.975 32 Q CA 1.701 57.109 55.803 -0.659 0.000 0.866 32 Q CB -0.220 28.046 28.738 -0.786 0.000 0.915 32 Q HN 0.727 nan 8.270 nan 0.000 0.440 33 Y N 0.936 121.104 120.300 -0.220 0.000 2.561 33 Y HA -0.121 4.429 4.550 -0.000 0.000 0.291 33 Y C 0.059 175.914 175.900 -0.075 0.000 1.141 33 Y CA 0.896 58.920 58.100 -0.127 0.000 1.303 33 Y CB 0.485 38.871 38.460 -0.125 0.000 1.015 33 Y HN 0.123 nan 8.280 nan 0.000 0.547 34 D N -0.264 120.143 120.400 0.012 0.000 3.099 34 D HA -0.138 4.502 4.640 -0.000 0.000 0.213 34 D C 0.467 176.785 176.300 0.030 0.000 1.121 34 D CA 1.373 55.376 54.000 0.006 0.000 0.951 34 D CB -1.427 39.337 40.800 -0.059 0.000 1.102 34 D HN 0.643 nan 8.370 nan 0.000 0.423 35 G N -0.759 108.105 108.800 0.107 0.000 2.785 35 G HA2 0.168 4.128 3.960 -0.000 0.000 0.686 35 G HA3 0.168 4.128 3.960 -0.000 0.000 0.686 35 G C 0.947 175.947 174.900 0.166 0.000 1.155 35 G CA 0.189 45.355 45.100 0.110 0.000 0.760 35 G HN 0.753 nan 8.290 nan 0.000 0.624 36 A N 1.190 124.066 122.820 0.094 0.000 2.024 36 A HA 0.142 4.462 4.320 -0.000 0.000 0.220 36 A C 1.434 178.806 177.584 -0.353 0.000 1.164 36 A CA 2.448 54.434 52.037 -0.086 0.000 0.643 36 A CB -0.177 18.682 19.000 -0.235 0.000 0.806 36 A HN 1.305 nan 8.150 nan 0.000 0.451 37 Y N -1.619 118.750 120.300 0.115 0.000 2.706 37 Y HA 0.264 4.814 4.550 -0.000 0.000 0.255 37 Y C 0.425 176.282 175.900 -0.071 0.000 1.163 37 Y CA -0.798 57.336 58.100 0.057 0.000 1.174 37 Y CB 0.730 39.254 38.460 0.108 0.000 1.200 37 Y HN 0.135 nan 8.280 nan 0.000 0.544 38 K N -1.094 119.324 120.400 0.030 0.000 3.130 38 K HA -0.193 4.127 4.320 -0.000 0.000 0.282 38 K C 0.965 177.528 176.600 -0.062 0.000 1.145 38 K CA 0.823 57.096 56.287 -0.023 0.000 0.831 38 K CB -2.108 30.375 32.500 -0.030 0.000 1.226 38 K HN 0.338 nan 8.250 nan 0.000 0.478 39 V N 0.237 120.095 119.914 -0.094 0.000 2.591 39 V HA -0.139 3.981 4.120 -0.000 0.000 0.249 39 V C 1.900 177.965 176.094 -0.047 0.000 1.053 39 V CA 2.146 64.362 62.300 -0.141 0.000 1.068 39 V CB -0.114 31.577 31.823 -0.219 0.000 0.689 39 V HN 0.548 nan 8.190 nan 0.000 0.462 40 S N -0.117 115.580 115.700 -0.006 0.000 2.660 40 S HA 0.134 4.604 4.470 -0.000 0.000 0.227 40 S C 0.847 175.479 174.600 0.055 0.000 0.948 40 S CA -0.407 57.811 58.200 0.031 0.000 0.948 40 S CB -0.452 62.773 63.200 0.041 0.000 0.779 40 S HN 0.544 nan 8.310 nan 0.000 0.487 41 R N 1.010 121.527 120.500 0.028 0.000 2.585 41 R HA 0.281 4.620 4.340 -0.000 0.000 0.275 41 R C 1.450 177.785 176.300 0.060 0.000 1.018 41 R CA 1.442 57.562 56.100 0.034 0.000 1.072 41 R CB -0.416 29.884 30.300 -0.000 0.000 0.953 41 R HN 0.540 nan 8.270 nan 0.000 0.419 42 G N 3.301 112.151 108.800 0.084 0.000 2.284 42 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.261 42 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.261 42 G C 0.550 175.515 174.900 0.109 0.000 0.997 42 G CA 0.345 45.492 45.100 0.078 0.000 0.621 42 G HN 0.521 nan 8.290 nan 0.000 0.534 43 L N -0.718 120.606 121.223 0.168 0.000 1.989 43 L HA 0.115 4.455 4.340 -0.000 0.000 0.211 43 L C 2.437 179.492 176.870 0.308 0.000 1.071 43 L CA 2.642 57.639 54.840 0.261 0.000 0.749 43 L CB -1.128 41.072 42.059 0.236 0.000 0.890 43 L HN 0.579 nan 8.230 nan 0.000 0.431 44 W N 0.954 122.315 121.300 0.103 0.000 2.335 44 W HA -0.273 4.387 4.660 -0.000 0.000 0.311 44 W C 2.746 179.295 176.519 0.050 0.000 1.213 44 W CA 2.252 59.648 57.345 0.084 0.000 1.274 44 W CB -0.294 29.196 29.460 0.049 0.000 1.148 44 W HN 0.093 nan 8.180 nan 0.000 0.498 45 K N 0.574 120.921 120.400 -0.087 0.000 2.211 45 K HA -0.268 4.052 4.320 -0.000 0.000 0.204 45 K C 2.207 178.606 176.600 -0.335 0.000 1.047 45 K CA 1.935 58.004 56.287 -0.364 0.000 0.935 45 K CB -0.335 32.101 32.500 -0.108 0.000 0.728 45 K HN 0.220 nan 8.250 nan 0.000 0.452 46 K N -1.049 119.207 120.400 -0.240 0.000 2.202 46 K HA -0.058 4.262 4.320 -0.000 0.000 0.201 46 K C 1.030 177.328 176.600 -0.502 0.000 1.051 46 K CA 0.778 56.833 56.287 -0.388 0.000 0.977 46 K CB 0.191 32.411 32.500 -0.465 0.000 0.792 46 K HN 0.132 nan 8.250 nan 0.000 0.469 47 Y N -0.215 120.023 120.300 -0.103 0.000 2.462 47 Y HA 0.295 4.845 4.550 -0.000 0.000 0.253 47 Y C 0.856 176.697 175.900 -0.098 0.000 1.095 47 Y CA 0.277 58.336 58.100 -0.069 0.000 1.283 47 Y CB 1.188 39.649 38.460 0.001 0.000 1.138 47 Y HN 0.259 nan 8.280 nan 0.000 0.522 48 G N 0.617 109.356 108.800 -0.101 0.000 2.796 48 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.571 48 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.571 48 G C -0.008 174.983 174.900 0.151 0.000 1.370 48 G CA -0.153 44.855 45.100 -0.153 0.000 0.856 48 G HN 0.173 nan 8.290 nan 0.000 0.538 49 D N -0.174 120.361 120.400 0.224 0.000 2.263 49 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 49 D C 2.090 178.474 176.300 0.141 0.000 0.971 49 D CA 1.445 55.613 54.000 0.279 0.000 0.867 49 D CB 0.081 41.016 40.800 0.224 0.000 0.929 49 D HN 0.569 nan 8.370 nan 0.000 0.492 50 K N 0.421 120.873 120.400 0.086 0.000 2.167 50 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 50 K C 1.815 178.419 176.600 0.007 0.000 1.052 50 K CA 0.554 56.850 56.287 0.015 0.000 0.956 50 K CB 0.399 32.897 32.500 -0.004 0.000 0.735 50 K HN -0.110 nan 8.250 nan 0.000 0.451 51 R N 0.097 120.651 120.500 0.090 0.000 2.146 51 R HA 0.172 4.512 4.340 -0.000 0.000 0.206 51 R C 0.389 176.798 176.300 0.182 0.000 1.049 51 R CA 0.307 56.478 56.100 0.120 0.000 1.029 51 R CB 0.382 30.724 30.300 0.071 0.000 0.949 51 R HN 0.124 nan 8.270 nan 0.000 0.471 52 I N 2.786 123.483 120.570 0.212 0.000 2.359 52 I HA 0.367 4.537 4.170 -0.000 0.000 0.284 52 I C -0.200 176.025 176.117 0.179 0.000 1.018 52 I CA -0.960 60.467 61.300 0.211 0.000 1.173 52 I CB 0.957 39.138 38.000 0.302 0.000 1.326 52 I HN -0.097 nan 8.210 nan 0.000 0.462 53 I N 4.936 125.568 120.570 0.105 0.000 2.354 53 I HA 0.261 4.430 4.170 -0.000 0.000 0.286 53 I C 0.066 176.142 176.117 -0.068 0.000 1.007 53 I CA -0.588 60.731 61.300 0.032 0.000 1.167 53 I CB 1.357 39.389 38.000 0.052 0.000 1.320 53 I HN 0.346 nan 8.210 nan 0.000 0.458 54 D N 4.832 125.167 120.400 -0.109 0.000 2.389 54 D HA 0.247 4.887 4.640 -0.000 0.000 0.247 54 D C 0.247 176.451 176.300 -0.160 0.000 1.128 54 D CA 0.425 54.327 54.000 -0.162 0.000 0.884 54 D CB 1.538 42.228 40.800 -0.184 0.000 1.194 54 D HN 0.585 nan 8.370 nan 0.000 0.441 55 T N -0.916 113.506 114.554 -0.220 0.000 2.916 55 T HA 0.676 5.026 4.350 -0.000 0.000 0.292 55 T C -2.589 172.047 174.700 -0.107 0.000 1.055 55 T CA -1.634 60.352 62.100 -0.190 0.000 1.009 55 T CB 2.177 70.808 68.868 -0.394 0.000 1.118 55 T HN 0.065 nan 8.240 nan 0.000 0.497 56 P HA 0.378 nan 4.420 nan 0.000 0.275 56 P C -0.194 177.158 177.300 0.087 0.000 1.266 56 P CA -0.716 62.394 63.100 0.016 0.000 0.793 56 P CB 0.604 32.323 31.700 0.032 0.000 1.074 57 I N 0.631 121.236 120.570 0.057 0.000 2.268 57 I HA 0.044 4.213 4.170 -0.000 0.000 0.298 57 I C 0.019 176.192 176.117 0.093 0.000 1.185 57 I CA 0.592 61.939 61.300 0.078 0.000 1.548 57 I CB -0.873 37.119 38.000 -0.014 0.000 1.492 57 I HN 0.101 nan 8.210 nan 0.000 0.711 58 S N 3.197 119.016 115.700 0.198 0.000 2.293 58 S HA 0.280 4.750 4.470 -0.000 0.000 0.154 58 S C -0.041 174.517 174.600 -0.070 0.000 1.602 58 S CA -0.814 57.442 58.200 0.093 0.000 1.260 58 S CB 0.365 63.636 63.200 0.118 0.000 1.270 58 S HN 0.411 nan 8.310 nan 0.000 0.416 62 F N 2.533 122.529 119.950 0.075 0.000 2.604 62 F HA 0.594 5.121 4.527 -0.000 0.000 0.298 62 F C 2.214 178.069 175.800 0.091 0.000 1.131 62 F CA 0.946 58.989 58.000 0.071 0.000 1.457 62 F CB -0.509 38.519 39.000 0.046 0.000 1.095 62 F HN 0.282 nan 8.300 nan 0.000 0.574 63 A N 1.429 124.242 122.820 -0.012 0.000 1.898 63 A HA 0.190 4.510 4.320 -0.000 0.000 0.214 63 A C 2.486 180.194 177.584 0.205 0.000 1.183 63 A CA 1.138 53.266 52.037 0.151 0.000 0.622 63 A CB -1.581 17.475 19.000 0.092 0.000 0.824 63 A HN 0.467 nan 8.150 nan 0.000 0.444 64 G N -0.017 108.859 108.800 0.127 0.000 2.422 64 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 64 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 64 G C 1.511 176.495 174.900 0.139 0.000 1.146 64 G CA 1.069 46.244 45.100 0.126 0.000 0.769 64 G HN 0.448 nan 8.290 nan 0.000 0.547 65 I N 1.187 121.850 120.570 0.156 0.000 2.252 65 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 65 I C 3.263 179.489 176.117 0.181 0.000 1.102 65 I CA 0.877 62.273 61.300 0.159 0.000 1.385 65 I CB -0.128 37.977 38.000 0.175 0.000 1.064 65 I HN 0.253 nan 8.210 nan 0.000 0.414 66 A N 0.345 123.287 122.820 0.202 0.000 1.877 66 A HA -0.156 4.163 4.320 -0.000 0.000 0.216 66 A C 2.395 180.039 177.584 0.101 0.000 1.186 66 A CA 1.716 53.842 52.037 0.148 0.000 0.620 66 A CB -0.945 18.102 19.000 0.079 0.000 0.822 66 A HN 0.238 nan 8.150 nan 0.000 0.443 67 V N -0.075 119.921 119.914 0.138 0.000 2.407 67 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 67 V C 2.783 178.941 176.094 0.106 0.000 1.055 67 V CA 1.929 64.305 62.300 0.128 0.000 1.049 67 V CB -1.396 30.539 31.823 0.186 0.000 0.662 67 V HN 0.621 nan 8.190 nan 0.000 0.455 68 G N -0.457 108.410 108.800 0.112 0.000 2.408 68 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 68 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 68 G C 1.725 176.681 174.900 0.094 0.000 1.150 68 G CA 0.919 46.076 45.100 0.094 0.000 0.776 68 G HN 0.603 nan 8.290 nan 0.000 0.542 69 A N 0.670 123.564 122.820 0.123 0.000 1.969 69 A HA 0.551 4.870 4.320 -0.000 0.000 0.218 69 A C 1.900 179.560 177.584 0.127 0.000 1.169 69 A CA 1.419 53.543 52.037 0.146 0.000 0.635 69 A CB -0.502 18.665 19.000 0.279 0.000 0.810 69 A HN 0.774 nan 8.150 nan 0.000 0.445 73 G N -1.160 107.667 108.800 0.045 0.000 2.218 73 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.216 73 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.216 73 G C -0.022 174.907 174.900 0.048 0.000 0.994 73 G CA 0.221 45.343 45.100 0.038 0.000 0.637 73 G HN 0.745 nan 8.290 nan 0.000 0.505 74 L N 0.511 121.782 121.223 0.081 0.000 2.468 74 L HA 0.688 5.027 4.340 -0.000 0.000 0.254 74 L C 1.166 178.090 176.870 0.092 0.000 1.171 74 L CA -0.194 54.728 54.840 0.137 0.000 0.809 74 L CB 0.687 42.908 42.059 0.270 0.000 1.155 74 L HN 0.230 nan 8.230 nan 0.000 0.473 75 R N 1.846 122.387 120.500 0.069 0.000 2.564 75 R HA 0.301 4.641 4.340 -0.000 0.000 0.282 75 R C -2.412 173.730 176.300 -0.264 0.000 1.573 75 R CA -1.454 54.600 56.100 -0.076 0.000 1.588 75 R CB 0.680 30.941 30.300 -0.066 0.000 1.154 75 R HN 0.411 nan 8.270 nan 0.000 0.606 76 P HA 0.150 nan 4.420 nan 0.000 0.275 76 P C -0.335 176.586 177.300 -0.632 0.000 1.228 76 P CA -0.065 62.468 63.100 -0.945 0.000 0.786 76 P CB 1.375 32.573 31.700 -0.836 0.000 0.927 77 I N 2.379 122.567 120.570 -0.636 0.000 2.390 77 I HA 0.193 4.363 4.170 -0.000 0.000 0.283 77 I C 0.300 176.192 176.117 -0.374 0.000 1.016 77 I CA -0.742 60.313 61.300 -0.409 0.000 1.151 77 I CB 1.230 39.057 38.000 -0.287 0.000 1.293 77 I HN 0.311 nan 8.210 nan 0.000 0.458 78 C N 6.927 126.009 119.300 -0.365 0.000 2.246 78 C HA 0.310 4.770 4.460 -0.000 0.000 0.329 78 C C 0.382 175.209 174.990 -0.271 0.000 1.221 78 C CA -0.306 58.551 59.018 -0.267 0.000 1.697 78 C CB -0.165 27.459 27.740 -0.193 0.000 2.312 78 C HN 0.806 nan 8.230 nan 0.000 0.509 79 E N 4.738 124.805 120.200 -0.221 0.000 2.200 79 E HA 0.442 4.792 4.350 -0.000 0.000 0.283 79 E C -0.903 175.620 176.600 -0.128 0.000 1.015 79 E CA -0.341 55.967 56.400 -0.152 0.000 0.819 79 E CB 0.617 30.285 29.700 -0.052 0.000 1.081 79 E HN 0.670 nan 8.360 nan 0.000 0.397 83 F N 1.559 121.373 119.950 -0.228 0.000 2.546 83 F HA 0.083 4.610 4.527 -0.000 0.000 0.298 83 F C 2.400 177.754 175.800 -0.742 0.000 1.120 83 F CA 0.637 58.373 58.000 -0.440 0.000 1.456 83 F CB -0.238 38.566 39.000 -0.327 0.000 1.088 83 F HN 0.589 nan 8.300 nan 0.000 0.572 84 N N 0.067 118.528 118.700 -0.398 0.000 2.149 84 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 84 N C 1.489 176.816 175.510 -0.305 0.000 1.019 84 N CA 1.367 54.243 53.050 -0.289 0.000 0.857 84 N CB -0.476 37.756 38.487 -0.424 0.000 0.997 84 N HN 0.243 nan 8.380 nan 0.000 0.426 85 F N 1.366 121.167 119.950 -0.248 0.000 2.661 85 F HA 0.083 4.609 4.527 -0.000 0.000 0.298 85 F C 1.883 177.395 175.800 -0.480 0.000 1.137 85 F CA -0.626 57.219 58.000 -0.257 0.000 1.454 85 F CB -1.114 37.814 39.000 -0.120 0.000 1.103 85 F HN -0.141 nan 8.300 nan 0.000 0.577 89 A N 0.366 123.103 122.820 -0.138 0.000 2.538 89 A HA 0.317 4.636 4.320 -0.000 0.000 0.269 89 A C 1.292 178.828 177.584 -0.081 0.000 1.231 89 A CA -0.273 51.705 52.037 -0.098 0.000 0.948 89 A CB -0.102 18.860 19.000 -0.064 0.000 1.110 89 A HN 0.338 nan 8.150 nan 0.000 0.529 90 I N -0.237 120.285 120.570 -0.080 0.000 2.454 90 I HA -0.234 3.935 4.170 -0.000 0.000 0.254 90 I C 1.905 178.020 176.117 -0.004 0.000 1.156 90 I CA 1.964 63.248 61.300 -0.027 0.000 1.433 90 I CB 0.097 38.089 38.000 -0.014 0.000 1.082 90 I HN 0.482 nan 8.210 nan 0.000 0.432 91 D N -0.169 120.227 120.400 -0.008 0.000 2.117 91 D HA -0.236 4.404 4.640 -0.000 0.000 0.198 91 D C 2.151 178.467 176.300 0.027 0.000 0.982 91 D CA 1.205 55.209 54.000 0.006 0.000 0.828 91 D CB 0.127 40.929 40.800 0.003 0.000 0.967 91 D HN 0.257 nan 8.370 nan 0.000 0.464 92 Q N -0.041 119.777 119.800 0.029 0.000 2.119 92 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 92 Q C 2.489 178.542 176.000 0.088 0.000 0.972 92 Q CA 0.751 56.594 55.803 0.066 0.000 0.847 92 Q CB -0.306 28.480 28.738 0.080 0.000 0.903 92 Q HN 0.329 nan 8.270 nan 0.000 0.433 93 V N 1.134 121.056 119.914 0.013 0.000 2.307 93 V HA -0.223 3.896 4.120 -0.000 0.000 0.245 93 V C 2.308 178.469 176.094 0.113 0.000 1.045 93 V CA 1.305 63.596 62.300 -0.015 0.000 1.024 93 V CB -0.440 31.288 31.823 -0.159 0.000 0.651 93 V HN 0.220 nan 8.190 nan 0.000 0.449 94 I N 0.454 121.081 120.570 0.095 0.000 2.188 94 I HA -0.076 4.094 4.170 -0.000 0.000 0.237 94 I C 2.143 178.306 176.117 0.077 0.000 1.073 94 I CA 1.467 62.822 61.300 0.091 0.000 1.359 94 I CB -1.500 36.529 38.000 0.050 0.000 1.083 94 I HN 0.324 nan 8.210 nan 0.000 0.412 95 N N 0.451 119.187 118.700 0.059 0.000 2.409 95 N HA -0.033 4.707 4.740 -0.000 0.000 0.179 95 N C 1.845 177.400 175.510 0.076 0.000 1.032 95 N CA 0.756 53.840 53.050 0.057 0.000 0.898 95 N CB 0.211 38.721 38.487 0.037 0.000 0.971 95 N HN 0.220 nan 8.380 nan 0.000 0.441 96 S N -0.326 115.430 115.700 0.094 0.000 2.566 96 S HA 0.276 4.746 4.470 -0.000 0.000 0.234 96 S C 1.858 176.539 174.600 0.136 0.000 1.075 96 S CA 0.295 58.559 58.200 0.107 0.000 0.926 96 S CB 0.282 63.546 63.200 0.107 0.000 0.811 96 S HN 0.376 nan 8.310 nan 0.000 0.518 97 A N 1.921 124.843 122.820 0.170 0.000 1.844 97 A HA 0.449 4.769 4.320 -0.000 0.000 0.212 97 A C 2.295 179.984 177.584 0.175 0.000 1.221 97 A CA 1.299 53.456 52.037 0.200 0.000 0.607 97 A CB -1.329 17.863 19.000 0.321 0.000 0.878 97 A HN 0.451 nan 8.150 nan 0.000 0.451 98 A N 0.027 122.949 122.820 0.170 0.000 1.908 98 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 98 A C 2.036 179.700 177.584 0.134 0.000 1.181 98 A CA 1.965 54.089 52.037 0.144 0.000 0.627 98 A CB -0.432 18.646 19.000 0.129 0.000 0.818 98 A HN 0.545 nan 8.150 nan 0.000 0.445 99 K N -1.082 119.393 120.400 0.126 0.000 2.379 99 K HA 0.066 4.385 4.320 -0.000 0.000 0.194 99 K C 1.728 178.437 176.600 0.183 0.000 1.031 99 K CA 0.806 57.176 56.287 0.139 0.000 1.037 99 K CB -0.031 32.530 32.500 0.102 0.000 0.824 99 K HN 0.378 nan 8.250 nan 0.000 0.516 100 T N 0.884 115.539 114.554 0.168 0.000 2.684 100 T HA -0.222 4.127 4.350 -0.000 0.000 0.267 100 T C 1.423 176.237 174.700 0.191 0.000 1.036 100 T CA 1.369 63.565 62.100 0.160 0.000 1.148 100 T CB -0.368 68.587 68.868 0.145 0.000 0.863 100 T HN 0.247 nan 8.240 nan 0.000 0.436 101 Y N 0.739 121.098 120.300 0.099 0.000 2.181 101 Y HA -0.014 4.536 4.550 -0.000 0.000 0.288 101 Y C 1.172 177.134 175.900 0.102 0.000 1.146 101 Y CA 0.221 58.373 58.100 0.086 0.000 1.164 101 Y CB -0.534 37.977 38.460 0.085 0.000 0.982 101 Y HN 0.273 nan 8.280 nan 0.000 0.515 105 G N 1.192 109.810 108.800 -0.302 0.000 2.221 105 G HA2 0.268 4.227 3.960 -0.000 0.000 0.265 105 G HA3 0.268 4.227 3.960 -0.000 0.000 0.265 105 G C 1.459 176.126 174.900 -0.389 0.000 1.041 105 G CA 0.699 45.598 45.100 -0.335 0.000 0.807 105 G HN 2.177 nan 8.290 nan 0.000 0.502 106 G N -2.514 105.890 108.800 -0.659 0.000 2.132 106 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.228 106 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.228 106 G C 0.831 175.502 174.900 -0.381 0.000 1.000 106 G CA 0.716 45.232 45.100 -0.973 0.000 0.693 106 G HN 1.174 nan 8.290 nan 0.000 0.515 107 L N -0.617 120.479 121.223 -0.213 0.000 2.470 107 L HA 0.429 4.769 4.340 -0.000 0.000 0.219 107 L C 1.254 178.179 176.870 0.092 0.000 1.071 107 L CA 1.306 56.134 54.840 -0.019 0.000 0.850 107 L CB 0.350 42.388 42.059 -0.035 0.000 1.040 107 L HN 0.318 nan 8.230 nan 0.000 0.475 108 Q N 1.430 121.309 119.800 0.131 0.000 2.413 108 Q HA 0.353 4.692 4.340 -0.000 0.000 0.258 108 Q C -2.598 173.602 176.000 0.334 0.000 1.037 108 Q CA -2.337 53.579 55.803 0.189 0.000 0.764 108 Q CB 1.512 30.319 28.738 0.115 0.000 1.217 108 Q HN -0.031 nan 8.270 nan 0.000 0.490 109 P HA 0.256 nan 4.420 nan 0.000 0.281 109 P C -0.911 176.420 177.300 0.050 0.000 1.264 109 P CA -0.538 62.613 63.100 0.085 0.000 0.824 109 P CB 1.564 33.217 31.700 -0.078 0.000 1.092 110 V N 2.176 122.092 119.914 0.003 0.000 2.383 110 V HA 0.210 4.330 4.120 -0.000 0.000 0.264 110 V C -2.226 173.847 176.094 -0.036 0.000 1.001 110 V CA -1.508 60.801 62.300 0.014 0.000 0.828 110 V CB 1.307 33.168 31.823 0.063 0.000 1.069 110 V HN 0.506 nan 8.190 nan 0.000 0.451 111 P HA 0.363 nan 4.420 nan 0.000 0.260 111 P C -0.475 176.745 177.300 -0.133 0.000 1.651 111 P CA 0.318 63.365 63.100 -0.088 0.000 1.139 111 P CB 1.265 32.921 31.700 -0.073 0.000 1.756 112 I N 2.594 123.056 120.570 -0.180 0.000 2.865 112 I HA 0.474 4.644 4.170 -0.000 0.000 0.302 112 I C -1.436 174.444 176.117 -0.396 0.000 1.140 112 I CA -1.320 59.782 61.300 -0.329 0.000 1.021 112 I CB 2.787 40.535 38.000 -0.420 0.000 1.233 112 I HN -0.147 nan 8.210 nan 0.000 0.427 113 V N 6.166 125.787 119.914 -0.489 0.000 2.588 113 V HA 0.469 4.589 4.120 -0.000 0.000 0.304 113 V C -1.115 174.688 176.094 -0.484 0.000 1.042 113 V CA -0.430 61.647 62.300 -0.370 0.000 0.877 113 V CB 1.625 33.326 31.823 -0.203 0.000 0.996 113 V HN 0.427 nan 8.190 nan 0.000 0.425 114 F N 4.855 124.805 119.950 -0.001 0.000 2.402 114 F HA 0.785 5.312 4.527 -0.000 0.000 0.355 114 F C 0.487 176.403 175.800 0.192 0.000 1.123 114 F CA -0.629 57.384 58.000 0.022 0.000 1.021 114 F CB 1.455 40.556 39.000 0.169 0.000 1.160 114 F HN 0.535 nan 8.300 nan 0.000 0.451 115 R N 1.487 122.151 120.500 0.274 0.000 2.855 115 R HA 1.015 5.354 4.340 -0.000 0.000 0.266 115 R C -0.645 175.856 176.300 0.334 0.000 1.034 115 R CA -1.341 54.980 56.100 0.368 0.000 0.944 115 R CB 2.254 32.672 30.300 0.196 0.000 1.219 115 R HN 0.848 nan 8.270 nan 0.000 0.474 116 G N 0.211 109.303 108.800 0.487 0.000 2.353 116 G HA2 0.166 4.125 3.960 -0.000 0.000 0.308 116 G HA3 0.166 4.125 3.960 -0.000 0.000 0.308 116 G C -3.168 172.022 174.900 0.482 0.000 1.418 116 G CA -1.094 44.247 45.100 0.403 0.000 0.966 116 G HN 0.499 nan 8.290 nan 0.000 0.638 117 P HA 0.254 nan 4.420 nan 0.000 0.271 117 P C -0.592 176.830 177.300 0.203 0.000 1.216 117 P CA 0.075 63.243 63.100 0.114 0.000 0.776 117 P CB 1.365 32.992 31.700 -0.121 0.000 0.881 118 N N 1.111 119.863 118.700 0.087 0.000 2.229 118 N HA 0.602 5.342 4.740 -0.000 0.000 0.298 118 N C -0.182 175.317 175.510 -0.019 0.000 1.114 118 N CA 0.437 53.537 53.050 0.084 0.000 0.776 118 N CB 1.661 40.141 38.487 -0.012 0.000 1.501 118 N HN 0.726 nan 8.380 nan 0.000 0.474 119 G N 0.609 109.386 108.800 -0.039 0.000 2.693 119 G HA2 0.180 4.140 3.960 -0.000 0.000 0.226 119 G HA3 0.180 4.140 3.960 -0.000 0.000 0.226 119 G C -0.308 174.521 174.900 -0.117 0.000 1.354 119 G CA -0.321 44.698 45.100 -0.134 0.000 0.873 119 G HN 1.065 nan 8.290 nan 0.000 0.562 120 A N -0.452 122.290 122.820 -0.130 0.000 2.445 120 A HA 0.740 5.060 4.320 -0.000 0.000 0.242 120 A C 1.104 178.652 177.584 -0.060 0.000 1.075 120 A CA 1.731 53.718 52.037 -0.084 0.000 0.777 120 A CB 0.944 19.896 19.000 -0.079 0.000 1.013 120 A HN 2.305 nan 8.150 nan 0.000 0.493 121 S N 0.195 115.880 115.700 -0.025 0.000 4.333 121 S HA 0.760 5.230 4.470 -0.000 0.000 0.203 121 S C -0.255 174.348 174.600 0.004 0.000 1.107 121 S CA 0.360 58.551 58.200 -0.016 0.000 1.753 121 S CB 0.557 63.766 63.200 0.015 0.000 1.009 121 S HN 2.069 nan 8.310 nan 0.000 0.779 122 A N -0.352 122.484 122.820 0.028 0.000 2.530 122 A HA 0.612 4.932 4.320 -0.000 0.000 0.279 122 A C 0.513 178.119 177.584 0.037 0.000 1.109 122 A CA 0.123 52.173 52.037 0.021 0.000 0.763 122 A CB 0.122 19.134 19.000 0.021 0.000 1.257 122 A HN 2.008 nan 8.150 nan 0.000 0.424 123 G N 1.119 109.931 108.800 0.019 0.000 2.179 123 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.257 123 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.257 123 G C 0.892 175.910 174.900 0.197 0.000 1.010 123 G CA 0.970 46.102 45.100 0.053 0.000 0.736 123 G HN 2.106 nan 8.290 nan 0.000 0.513 124 V N -3.545 116.448 119.914 0.132 0.000 3.541 124 V HA 0.619 4.739 4.120 -0.000 0.000 0.267 124 V C 1.510 177.669 176.094 0.109 0.000 1.213 124 V CA 0.872 63.229 62.300 0.096 0.000 1.149 124 V CB -0.645 31.236 31.823 0.096 0.000 0.822 124 V HN 2.500 nan 8.190 nan 0.000 0.462 125 A N 0.128 123.054 122.820 0.176 0.000 6.624 125 A HA 0.105 4.425 4.320 -0.000 0.000 0.226 125 A C 1.560 179.252 177.584 0.179 0.000 2.318 125 A CA 0.907 53.054 52.037 0.183 0.000 0.686 125 A CB -1.991 17.099 19.000 0.150 0.000 0.893 125 A HN 1.902 nan 8.150 nan 0.000 0.362 126 A N -1.481 121.444 122.820 0.174 0.000 1.917 126 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 126 A C 1.805 179.504 177.584 0.193 0.000 1.182 126 A CA 2.440 54.584 52.037 0.178 0.000 0.633 126 A CB -0.613 18.481 19.000 0.157 0.000 0.819 126 A HN 0.886 nan 8.150 nan 0.000 0.448 127 Q N -1.799 118.152 119.800 0.252 0.000 2.444 127 Q HA -0.016 4.323 4.340 -0.000 0.000 0.206 127 Q C 0.154 176.204 176.000 0.084 0.000 0.948 127 Q CA 0.686 56.614 55.803 0.207 0.000 0.946 127 Q CB 0.119 28.994 28.738 0.228 0.000 1.027 127 Q HN 0.897 nan 8.270 nan 0.000 0.513 128 H N -2.110 117.003 119.070 0.071 0.000 2.767 128 H HA 0.268 4.823 4.556 -0.000 0.000 0.260 128 H C 0.374 175.693 175.328 -0.016 0.000 1.172 128 H CA -0.215 55.845 56.048 0.020 0.000 1.048 128 H CB 1.050 30.859 29.762 0.078 0.000 1.697 128 H HN -0.025 nan 8.280 nan 0.000 0.606 129 S N -0.426 115.310 115.700 0.059 0.000 2.701 129 S HA 0.062 4.532 4.470 -0.000 0.000 0.242 129 S C 0.634 175.108 174.600 -0.210 0.000 1.025 129 S CA -0.399 57.779 58.200 -0.037 0.000 1.016 129 S CB 0.837 64.035 63.200 -0.005 0.000 0.977 129 S HN 0.379 nan 8.310 nan 0.000 0.546 130 Q N 1.511 121.139 119.800 -0.286 0.000 2.332 130 Q HA 0.254 4.594 4.340 -0.000 0.000 0.263 130 Q C -0.555 175.043 176.000 -0.671 0.000 0.979 130 Q CA -0.053 55.328 55.803 -0.704 0.000 0.885 130 Q CB 0.644 28.884 28.738 -0.829 0.000 1.218 130 Q HN 0.447 nan 8.270 nan 0.000 0.405 131 C N 4.794 123.563 119.300 -0.886 0.000 2.319 131 C HA 0.485 4.945 4.460 -0.000 0.000 0.335 131 C C -0.065 174.478 174.990 -0.746 0.000 1.274 131 C CA -0.569 58.125 59.018 -0.540 0.000 1.806 131 C CB -0.569 26.936 27.740 -0.392 0.000 2.329 131 C HN 0.970 nan 8.230 nan 0.000 0.524 132 F N 4.144 123.936 119.950 -0.262 0.000 2.668 132 F HA 0.309 4.836 4.527 -0.000 0.000 0.301 132 F C 1.877 177.676 175.800 -0.002 0.000 1.106 132 F CA 0.395 58.277 58.000 -0.197 0.000 1.289 132 F CB -0.409 38.563 39.000 -0.047 0.000 1.006 132 F HN 0.771 nan 8.300 nan 0.000 0.535 133 A N 0.742 123.603 122.820 0.069 0.000 1.873 133 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 133 A C 2.495 180.148 177.584 0.115 0.000 1.193 133 A CA 2.236 54.304 52.037 0.051 0.000 0.629 133 A CB -1.058 17.900 19.000 -0.069 0.000 0.826 133 A HN 0.336 nan 8.150 nan 0.000 0.447 134 A N -1.944 120.945 122.820 0.115 0.000 1.930 134 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 134 A C 1.932 179.698 177.584 0.303 0.000 1.175 134 A CA 1.505 53.655 52.037 0.188 0.000 0.627 134 A CB -0.767 18.350 19.000 0.194 0.000 0.815 134 A HN 0.708 nan 8.150 nan 0.000 0.443 135 W N -0.944 120.362 121.300 0.009 0.000 2.354 135 W HA -0.105 4.555 4.660 -0.000 0.000 0.315 135 W C 2.206 178.699 176.519 -0.042 0.000 1.206 135 W CA 1.376 58.684 57.345 -0.061 0.000 1.290 135 W CB -1.314 28.076 29.460 -0.117 0.000 1.152 135 W HN 0.480 nan 8.180 nan 0.000 0.489 136 Y N -0.440 120.063 120.300 0.338 0.000 2.242 136 Y HA -0.014 4.535 4.550 -0.000 0.000 0.291 136 Y C 2.627 178.612 175.900 0.142 0.000 1.137 136 Y CA 1.583 59.801 58.100 0.195 0.000 1.181 136 Y CB -1.278 37.255 38.460 0.121 0.000 0.989 136 Y HN -0.055 nan 8.280 nan 0.000 0.527 137 G N -1.940 107.026 108.800 0.276 0.000 2.535 137 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 137 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 137 G C 1.245 176.245 174.900 0.168 0.000 1.122 137 G CA 0.926 46.128 45.100 0.171 0.000 0.769 137 G HN 0.475 nan 8.290 nan 0.000 0.549 138 H N -0.708 118.411 119.070 0.081 0.000 2.512 138 H HA 0.155 4.711 4.556 -0.000 0.000 0.279 138 H C 0.497 175.830 175.328 0.009 0.000 0.999 138 H CA -0.112 55.954 56.048 0.030 0.000 1.283 138 H CB -0.071 29.688 29.762 -0.006 0.000 1.421 138 H HN 0.201 nan 8.280 nan 0.000 0.554 139 C N 3.485 122.801 119.300 0.026 0.000 2.285 139 C HA 0.359 4.819 4.460 -0.000 0.000 0.335 139 C C -2.169 172.806 174.990 -0.025 0.000 1.267 139 C CA -1.660 57.339 59.018 -0.033 0.000 1.762 139 C CB 1.021 28.797 27.740 0.058 0.000 2.365 139 C HN 0.401 nan 8.230 nan 0.000 0.527 140 P HA 0.339 nan 4.420 nan 0.000 0.271 140 P C 0.885 178.171 177.300 -0.023 0.000 1.218 140 P CA 1.271 64.329 63.100 -0.070 0.000 0.780 140 P CB 0.486 32.102 31.700 -0.140 0.000 0.901 141 G N 0.296 109.099 108.800 0.006 0.000 2.176 141 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.253 141 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.253 141 G C -0.397 174.547 174.900 0.075 0.000 0.979 141 G CA -0.249 44.884 45.100 0.055 0.000 0.641 141 G HN 0.523 nan 8.290 nan 0.000 0.530 142 L N 0.291 121.556 121.223 0.071 0.000 2.354 142 L HA 0.819 5.159 4.340 -0.000 0.000 0.269 142 L C -0.231 176.681 176.870 0.070 0.000 1.005 142 L CA -0.903 53.995 54.840 0.097 0.000 0.819 142 L CB 1.693 43.836 42.059 0.140 0.000 1.311 142 L HN 0.105 nan 8.230 nan 0.000 0.423 143 K N 2.627 123.066 120.400 0.065 0.000 2.292 143 K HA 0.732 5.052 4.320 -0.000 0.000 0.257 143 K C -1.636 174.988 176.600 0.040 0.000 0.940 143 K CA -0.754 55.556 56.287 0.039 0.000 0.811 143 K CB 2.334 34.845 32.500 0.019 0.000 1.120 143 K HN 0.309 nan 8.250 nan 0.000 0.428 144 V N 3.345 123.274 119.914 0.025 0.000 2.531 144 V HA 0.403 4.523 4.120 -0.000 0.000 0.301 144 V C -0.417 175.666 176.094 -0.018 0.000 1.034 144 V CA -0.940 61.362 62.300 0.004 0.000 0.865 144 V CB 1.587 33.425 31.823 0.025 0.000 0.995 144 V HN 0.597 nan 8.190 nan 0.000 0.424 145 V N 1.445 121.346 119.914 -0.023 0.000 2.914 145 V HA 0.906 5.025 4.120 -0.000 0.000 0.314 145 V C -0.241 175.846 176.094 -0.013 0.000 1.084 145 V CA -0.564 61.727 62.300 -0.014 0.000 0.963 145 V CB 2.158 33.983 31.823 0.003 0.000 1.025 145 V HN 0.793 nan 8.190 nan 0.000 0.432 146 S N 4.677 120.387 115.700 0.015 0.000 2.383 146 S HA 0.550 5.020 4.470 -0.000 0.000 0.196 146 S C -2.563 172.106 174.600 0.116 0.000 1.364 146 S CA -0.945 57.295 58.200 0.066 0.000 1.212 146 S CB 1.083 64.349 63.200 0.110 0.000 1.171 146 S HN 0.913 nan 8.310 nan 0.000 0.456 147 P HA 0.188 nan 4.420 nan 0.000 0.274 147 P C -0.128 177.271 177.300 0.167 0.000 1.231 147 P CA -0.338 62.832 63.100 0.117 0.000 0.790 147 P CB 0.892 32.640 31.700 0.080 0.000 0.951 148 W N 4.598 125.879 121.300 -0.032 0.000 3.008 148 W HA 0.047 4.706 4.660 -0.001 0.000 0.273 148 W C 0.391 176.836 176.519 -0.123 0.000 1.012 148 W CA 1.112 58.419 57.345 -0.065 0.000 1.885 148 W CB -0.886 28.531 29.460 -0.071 0.000 1.150 148 W HN 0.373 nan 8.180 nan 0.000 0.564 149 N N -0.106 118.097 118.700 -0.827 0.000 2.538 149 N HA 0.159 4.898 4.740 -0.000 0.000 0.292 149 N C 0.755 175.877 175.510 -0.646 0.000 1.262 149 N CA 0.380 52.561 53.050 -1.447 0.000 0.976 149 N CB 0.368 37.334 38.487 -2.535 0.000 1.161 149 N HN -0.019 nan 8.380 nan 0.000 0.598 150 S N -0.762 114.587 115.700 -0.585 0.000 2.383 150 S HA -0.183 4.286 4.470 -0.000 0.000 0.229 150 S C 1.417 176.103 174.600 0.143 0.000 1.030 150 S CA 1.249 59.380 58.200 -0.116 0.000 1.002 150 S CB -0.454 62.708 63.200 -0.063 0.000 0.829 150 S HN 0.727 nan 8.310 nan 0.000 0.467 151 E N 0.806 121.083 120.200 0.130 0.000 2.072 151 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 151 E C 1.369 178.136 176.600 0.278 0.000 0.985 151 E CA 1.216 57.770 56.400 0.258 0.000 0.801 151 E CB 0.006 29.754 29.700 0.081 0.000 0.750 151 E HN 0.382 nan 8.360 nan 0.000 0.452 152 D N 0.274 120.730 120.400 0.094 0.000 2.084 152 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 152 D C 1.874 178.233 176.300 0.098 0.000 0.990 152 D CA 1.321 55.376 54.000 0.091 0.000 0.826 152 D CB -0.414 40.423 40.800 0.062 0.000 0.971 152 D HN 0.250 nan 8.370 nan 0.000 0.453 153 A N 1.293 124.159 122.820 0.077 0.000 1.873 153 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 153 A C 2.123 179.784 177.584 0.130 0.000 1.193 153 A CA 2.241 54.333 52.037 0.091 0.000 0.629 153 A CB -0.594 18.450 19.000 0.073 0.000 0.826 153 A HN 0.203 nan 8.150 nan 0.000 0.447 154 K N -1.004 119.523 120.400 0.212 0.000 2.025 154 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 154 K C 2.103 178.832 176.600 0.215 0.000 1.049 154 K CA 1.313 57.758 56.287 0.263 0.000 0.933 154 K CB -0.564 32.207 32.500 0.451 0.000 0.714 154 K HN 0.378 nan 8.250 nan 0.000 0.438 155 G N 1.398 110.329 108.800 0.219 0.000 2.418 155 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 155 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 155 G C 1.502 176.330 174.900 -0.121 0.000 1.158 155 G CA 0.769 45.762 45.100 -0.178 0.000 0.771 155 G HN 0.215 nan 8.290 nan 0.000 0.545 156 L N 0.825 122.031 121.223 -0.028 0.000 2.056 156 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 156 L C 2.881 179.746 176.870 -0.008 0.000 1.078 156 L CA 1.024 55.851 54.840 -0.022 0.000 0.749 156 L CB -0.434 41.632 42.059 0.012 0.000 0.901 156 L HN 0.425 nan 8.230 nan 0.000 0.433 157 I N -2.298 118.285 120.570 0.021 0.000 2.286 157 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 157 I C 2.320 178.433 176.117 -0.008 0.000 1.115 157 I CA 1.462 62.772 61.300 0.016 0.000 1.392 157 I CB -0.419 37.604 38.000 0.038 0.000 1.065 157 I HN 0.112 nan 8.210 nan 0.000 0.418 158 K N 1.386 121.782 120.400 -0.007 0.000 2.057 158 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 158 K C 2.334 178.906 176.600 -0.048 0.000 1.050 158 K CA 1.664 57.938 56.287 -0.022 0.000 0.935 158 K CB -0.173 32.321 32.500 -0.010 0.000 0.715 158 K HN 0.277 nan 8.250 nan 0.000 0.439 159 S N 0.901 116.561 115.700 -0.066 0.000 2.383 159 S HA -0.132 4.337 4.470 -0.000 0.000 0.227 159 S C 2.108 176.675 174.600 -0.056 0.000 1.026 159 S CA 1.155 59.313 58.200 -0.070 0.000 0.981 159 S CB -0.222 62.927 63.200 -0.084 0.000 0.818 159 S HN 0.427 nan 8.310 nan 0.000 0.472 160 A N 1.624 124.416 122.820 -0.046 0.000 1.883 160 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 160 A C 2.061 179.607 177.584 -0.063 0.000 1.186 160 A CA 1.402 53.412 52.037 -0.045 0.000 0.624 160 A CB -0.792 18.191 19.000 -0.029 0.000 0.822 160 A HN 0.486 nan 8.150 nan 0.000 0.444 161 I N -1.288 119.242 120.570 -0.066 0.000 2.286 161 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 161 I C 2.728 178.800 176.117 -0.074 0.000 1.115 161 I CA 1.513 62.764 61.300 -0.082 0.000 1.392 161 I CB -0.224 37.731 38.000 -0.075 0.000 1.065 161 I HN 0.222 nan 8.210 nan 0.000 0.418 162 R N 0.413 120.876 120.500 -0.061 0.000 2.153 162 R HA -0.039 4.301 4.340 -0.000 0.000 0.218 162 R C 0.885 177.150 176.300 -0.059 0.000 1.072 162 R CA 0.330 56.397 56.100 -0.055 0.000 0.990 162 R CB -0.216 30.055 30.300 -0.048 0.000 0.889 162 R HN 0.292 nan 8.270 nan 0.000 0.452 163 D N 0.372 120.735 120.400 -0.062 0.000 2.423 163 D HA -0.070 4.570 4.640 -0.000 0.000 0.238 163 D C -0.153 176.101 176.300 -0.077 0.000 1.142 163 D CA 0.423 54.384 54.000 -0.064 0.000 0.884 163 D CB 0.596 41.361 40.800 -0.057 0.000 1.199 163 D HN 0.080 nan 8.370 nan 0.000 0.438 164 N N 2.741 121.387 118.700 -0.090 0.000 2.295 164 N HA 0.069 4.809 4.740 -0.000 0.000 0.221 164 N C -0.609 174.823 175.510 -0.130 0.000 1.129 164 N CA -0.087 52.899 53.050 -0.108 0.000 0.836 164 N CB 0.211 38.626 38.487 -0.119 0.000 1.040 164 N HN 0.379 nan 8.380 nan 0.000 0.494 165 N N 0.700 119.339 118.700 -0.103 0.000 2.380 165 N HA 0.379 5.119 4.740 -0.000 0.000 0.290 165 N C -2.835 172.654 175.510 -0.035 0.000 1.236 165 N CA -1.231 51.772 53.050 -0.079 0.000 0.780 165 N CB 2.269 40.712 38.487 -0.073 0.000 1.438 165 N HN -0.073 nan 8.380 nan 0.000 0.491 166 P HA 0.091 nan 4.420 nan 0.000 0.267 166 P C -0.699 176.644 177.300 0.072 0.000 1.205 166 P CA 0.052 63.186 63.100 0.058 0.000 0.765 166 P CB 0.701 32.514 31.700 0.187 0.000 0.828 167 V N 4.731 124.674 119.914 0.048 0.000 2.531 167 V HA 0.205 4.325 4.120 -0.000 0.000 0.301 167 V C 0.253 176.417 176.094 0.117 0.000 1.034 167 V CA -0.825 61.508 62.300 0.056 0.000 0.865 167 V CB 2.354 34.177 31.823 0.000 0.000 0.995 167 V HN 0.244 nan 8.190 nan 0.000 0.424 168 V N 5.653 125.632 119.914 0.108 0.000 2.383 168 V HA 0.357 4.477 4.120 -0.000 0.000 0.275 168 V C -0.052 176.058 176.094 0.027 0.000 1.036 168 V CA -0.414 61.943 62.300 0.095 0.000 0.889 168 V CB 1.774 33.502 31.823 -0.160 0.000 0.985 168 V HN 0.630 nan 8.190 nan 0.000 0.459 169 V N 7.307 127.290 119.914 0.114 0.000 2.294 169 V HA 0.349 4.468 4.120 -0.000 0.000 0.272 169 V C 0.035 176.167 176.094 0.063 0.000 1.027 169 V CA -0.387 61.960 62.300 0.078 0.000 0.823 169 V CB 1.142 33.032 31.823 0.112 0.000 1.030 169 V HN 0.636 nan 8.190 nan 0.000 0.457 170 L N 5.736 126.903 121.223 -0.093 0.000 2.312 170 L HA 0.404 4.744 4.340 -0.000 0.000 0.287 170 L C 0.719 177.592 176.870 0.004 0.000 1.091 170 L CA 0.013 54.752 54.840 -0.168 0.000 0.846 170 L CB 0.150 42.058 42.059 -0.252 0.000 1.219 170 L HN 0.638 nan 8.230 nan 0.000 0.439 171 E N 2.520 122.773 120.200 0.088 0.000 2.849 171 E HA 0.313 4.663 4.350 -0.000 0.000 0.257 171 E C -0.271 176.281 176.600 -0.081 0.000 1.306 171 E CA -0.802 55.629 56.400 0.052 0.000 1.058 171 E CB 0.891 30.693 29.700 0.169 0.000 1.249 171 E HN 0.371 nan 8.360 nan 0.000 0.638 172 N N 0.852 119.392 118.700 -0.267 0.000 2.500 172 N HA -0.034 4.706 4.740 -0.000 0.000 0.291 172 N C 0.047 175.103 175.510 -0.756 0.000 1.092 172 N CA -0.028 52.811 53.050 -0.353 0.000 0.890 172 N CB 1.626 40.004 38.487 -0.182 0.000 1.466 172 N HN 0.512 nan 8.380 nan 0.000 0.507 173 E N 3.640 123.403 120.200 -0.728 0.000 2.118 173 E HA -0.048 4.302 4.350 -0.000 0.000 0.195 173 E C 0.393 176.736 176.600 -0.427 0.000 0.992 173 E CA 0.830 56.737 56.400 -0.821 0.000 0.804 173 E CB 0.219 29.595 29.700 -0.540 0.000 0.741 173 E HN 0.630 nan 8.360 nan 0.000 0.458 177 G N 0.506 109.406 108.800 0.167 0.000 3.141 177 G HA2 0.350 4.310 3.960 -0.000 0.000 0.218 177 G HA3 0.350 4.310 3.960 -0.000 0.000 0.218 177 G C -0.115 174.789 174.900 0.006 0.000 1.170 177 G CA 0.287 45.431 45.100 0.075 0.000 0.769 177 G HN -0.005 nan 8.290 nan 0.000 0.546 178 V N 3.463 123.376 119.914 -0.003 0.000 2.455 178 V HA 0.241 4.360 4.120 -0.000 0.000 0.273 178 V C -1.693 174.270 176.094 -0.218 0.000 1.045 178 V CA -1.555 60.666 62.300 -0.133 0.000 0.976 178 V CB 1.547 33.290 31.823 -0.134 0.000 0.993 178 V HN 0.142 nan 8.190 nan 0.000 0.475 179 P HA 0.481 nan 4.420 nan 0.000 0.284 179 P C -1.243 175.743 177.300 -0.523 0.000 1.253 179 P CA -0.274 62.665 63.100 -0.270 0.000 0.800 179 P CB 1.125 32.717 31.700 -0.179 0.000 0.961 180 F N -0.436 119.456 119.950 -0.097 0.000 2.613 180 F HA 0.306 4.833 4.527 -0.000 0.000 0.314 180 F C 0.599 176.398 175.800 -0.000 0.000 1.075 180 F CA -1.015 56.945 58.000 -0.067 0.000 0.945 180 F CB 1.574 40.508 39.000 -0.110 0.000 1.310 180 F HN 0.175 nan 8.300 nan 0.000 0.467 181 E N 1.446 121.790 120.200 0.240 0.000 2.166 181 E HA 0.161 4.511 4.350 -0.000 0.000 0.279 181 E C -1.400 175.346 176.600 0.243 0.000 1.095 181 E CA 0.132 56.637 56.400 0.175 0.000 0.888 181 E CB -0.042 29.729 29.700 0.118 0.000 1.041 181 E HN 0.322 nan 8.360 nan 0.000 0.414 182 F N 7.939 127.885 119.950 -0.007 0.000 2.334 182 F HA 0.325 4.852 4.527 -0.001 0.000 0.365 182 F C -1.908 173.841 175.800 -0.084 0.000 1.124 182 F CA -2.773 55.190 58.000 -0.061 0.000 1.166 182 F CB 0.598 39.564 39.000 -0.058 0.000 1.355 182 F HN 0.396 nan 8.300 nan 0.000 0.532 183 P HA 0.062 nan 4.420 nan 0.000 0.271 183 P C -2.244 174.884 177.300 -0.287 0.000 1.233 183 P CA -1.076 61.902 63.100 -0.204 0.000 0.789 183 P CB 0.508 32.087 31.700 -0.203 0.000 0.951 184 P HA -0.182 nan 4.420 nan 0.000 0.219 184 P C 1.440 178.613 177.300 -0.212 0.000 1.146 184 P CA 1.558 64.568 63.100 -0.151 0.000 0.808 184 P CB 0.022 31.673 31.700 -0.081 0.000 0.779 185 E N 0.182 120.229 120.200 -0.255 0.000 2.150 185 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 185 E C 1.973 178.267 176.600 -0.510 0.000 0.985 185 E CA 0.967 57.217 56.400 -0.251 0.000 0.814 185 E CB -0.306 29.291 29.700 -0.172 0.000 0.752 185 E HN 0.137 nan 8.360 nan 0.000 0.466 186 A N 0.358 122.603 122.820 -0.958 0.000 2.072 186 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 186 A C 1.874 178.885 177.584 -0.955 0.000 1.156 186 A CA 0.565 51.590 52.037 -1.687 0.000 0.701 186 A CB -0.112 17.564 19.000 -2.207 0.000 0.816 186 A HN 0.247 nan 8.150 nan 0.000 0.458 187 Q N 0.027 119.492 119.800 -0.559 0.000 2.297 187 Q HA 0.018 4.357 4.340 -0.000 0.000 0.204 187 Q C 1.120 177.106 176.000 -0.024 0.000 0.962 187 Q CA 0.552 56.288 55.803 -0.112 0.000 0.879 187 Q CB -0.065 28.656 28.738 -0.029 0.000 0.947 187 Q HN 0.537 nan 8.270 nan 0.000 0.462 188 S N 1.041 116.703 115.700 -0.064 0.000 2.573 188 S HA -0.026 4.444 4.470 -0.000 0.000 0.277 188 S C 0.989 175.639 174.600 0.083 0.000 1.346 188 S CA -0.293 57.918 58.200 0.018 0.000 1.034 188 S CB 0.712 63.924 63.200 0.021 0.000 0.879 188 S HN 0.361 nan 8.310 nan 0.000 0.528 189 K N 1.865 122.311 120.400 0.077 0.000 2.525 189 K HA 0.092 4.412 4.320 -0.000 0.000 0.192 189 K C -0.065 176.587 176.600 0.086 0.000 1.029 189 K CA 0.713 57.053 56.287 0.087 0.000 1.029 189 K CB 0.047 32.586 32.500 0.065 0.000 0.814 189 K HN 0.483 nan 8.250 nan 0.000 0.503 190 D N 0.593 121.047 120.400 0.091 0.000 2.369 190 D HA 0.012 4.652 4.640 -0.000 0.000 0.211 190 D C -0.593 175.769 176.300 0.103 0.000 1.077 190 D CA -0.177 53.866 54.000 0.073 0.000 0.842 190 D CB 0.054 40.885 40.800 0.051 0.000 0.947 190 D HN 0.134 nan 8.370 nan 0.000 0.509 191 F N 2.204 122.141 119.950 -0.021 0.000 2.533 191 F HA 0.215 4.742 4.527 -0.000 0.000 0.378 191 F C -0.411 175.378 175.800 -0.019 0.000 1.070 191 F CA -0.022 57.957 58.000 -0.035 0.000 1.172 191 F CB 0.087 39.050 39.000 -0.063 0.000 1.085 191 F HN -0.225 nan 8.300 nan 0.000 0.552 192 L N 7.737 128.603 121.223 -0.595 0.000 2.431 192 L HA 0.500 4.840 4.340 -0.000 0.000 0.266 192 L C -0.863 175.646 176.870 -0.601 0.000 0.978 192 L CA -0.736 53.800 54.840 -0.506 0.000 0.822 192 L CB 2.362 44.285 42.059 -0.226 0.000 1.310 192 L HN 0.421 nan 8.230 nan 0.000 0.409 193 I N 4.660 124.946 120.570 -0.474 0.000 2.382 193 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 193 I C -2.039 173.977 176.117 -0.169 0.000 1.002 193 I CA -1.869 59.243 61.300 -0.313 0.000 1.135 193 I CB 2.217 40.065 38.000 -0.253 0.000 1.288 193 I HN 0.303 nan 8.210 nan 0.000 0.448 194 P HA 0.122 nan 4.420 nan 0.000 0.268 194 P C -0.434 176.833 177.300 -0.054 0.000 1.204 194 P CA 0.132 63.185 63.100 -0.077 0.000 0.768 194 P CB 0.915 32.580 31.700 -0.059 0.000 0.842 195 I N 1.869 122.412 120.570 -0.044 0.000 2.496 195 I HA 0.274 4.443 4.170 -0.000 0.000 0.285 195 I C 1.524 177.628 176.117 -0.021 0.000 1.080 195 I CA 0.719 62.001 61.300 -0.029 0.000 1.404 195 I CB 0.126 38.110 38.000 -0.026 0.000 1.403 195 I HN 0.746 nan 8.210 nan 0.000 0.539 196 G N 4.185 112.977 108.800 -0.014 0.000 2.148 196 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.203 196 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.203 196 G C -0.082 174.814 174.900 -0.007 0.000 0.993 196 G CA -0.582 44.513 45.100 -0.009 0.000 0.661 196 G HN 0.483 nan 8.290 nan 0.000 0.518 197 K N 0.699 121.095 120.400 -0.008 0.000 2.463 197 K HA 0.811 5.131 4.320 -0.000 0.000 0.255 197 K C 0.507 177.109 176.600 0.004 0.000 0.942 197 K CA 0.199 56.484 56.287 -0.004 0.000 0.814 197 K CB 1.458 33.953 32.500 -0.009 0.000 1.122 197 K HN 0.591 nan 8.250 nan 0.000 0.425 198 A N 3.322 126.147 122.820 0.008 0.000 2.267 198 A HA 0.479 4.799 4.320 -0.000 0.000 0.271 198 A C -0.450 177.147 177.584 0.021 0.000 1.131 198 A CA -0.113 51.933 52.037 0.016 0.000 0.818 198 A CB 0.406 19.413 19.000 0.013 0.000 1.118 198 A HN 0.652 nan 8.150 nan 0.000 0.501 199 K N 0.052 120.470 120.400 0.029 0.000 2.535 199 K HA 0.513 4.833 4.320 -0.000 0.000 0.251 199 K C -1.750 174.868 176.600 0.030 0.000 0.942 199 K CA -0.456 55.852 56.287 0.037 0.000 0.798 199 K CB 1.237 33.773 32.500 0.060 0.000 1.267 199 K HN 0.590 nan 8.250 nan 0.000 0.434 200 I N 4.937 125.523 120.570 0.028 0.000 2.308 200 I HA 0.062 4.232 4.170 -0.000 0.000 0.293 200 I C 0.986 177.123 176.117 0.033 0.000 1.078 200 I CA -0.303 61.009 61.300 0.021 0.000 1.292 200 I CB 1.162 39.172 38.000 0.018 0.000 1.423 200 I HN 0.660 nan 8.210 nan 0.000 0.493 201 E N 5.485 125.700 120.200 0.024 0.000 2.299 201 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 201 E C 0.631 177.256 176.600 0.042 0.000 0.998 201 E CA 0.503 56.931 56.400 0.048 0.000 0.851 201 E CB 0.357 30.064 29.700 0.010 0.000 0.795 201 E HN 0.513 nan 8.360 nan 0.000 0.492 202 R N 0.941 121.453 120.500 0.020 0.000 2.508 202 R HA 0.089 4.429 4.340 -0.000 0.000 0.283 202 R C -0.922 175.390 176.300 0.019 0.000 1.120 202 R CA -0.427 55.686 56.100 0.023 0.000 0.958 202 R CB 1.137 31.444 30.300 0.013 0.000 1.215 202 R HN -0.173 nan 8.270 nan 0.000 0.427 203 Q N 1.430 121.245 119.800 0.025 0.000 2.352 203 Q HA 0.433 4.773 4.340 -0.000 0.000 0.260 203 Q C 0.021 176.039 176.000 0.030 0.000 0.976 203 Q CA 0.162 55.980 55.803 0.025 0.000 0.881 203 Q CB 1.853 30.606 28.738 0.025 0.000 1.235 203 Q HN 0.854 nan 8.270 nan 0.000 0.419 204 G N -0.567 108.255 108.800 0.037 0.000 2.660 204 G HA2 0.431 4.391 3.960 -0.000 0.000 0.290 204 G HA3 0.431 4.391 3.960 -0.000 0.000 0.290 204 G C -0.019 174.925 174.900 0.072 0.000 1.432 204 G CA -0.105 45.030 45.100 0.060 0.000 0.807 204 G HN 0.498 nan 8.290 nan 0.000 0.485 205 T N -3.523 111.106 114.554 0.125 0.000 2.954 205 T HA 0.163 4.513 4.350 -0.000 0.000 0.252 205 T C 1.393 176.104 174.700 0.017 0.000 0.983 205 T CA 0.547 62.684 62.100 0.062 0.000 0.941 205 T CB 0.074 68.949 68.868 0.011 0.000 1.141 205 T HN 0.374 nan 8.240 nan 0.000 0.500 206 H N 0.901 119.965 119.070 -0.010 0.000 2.431 206 H HA 0.600 5.155 4.556 -0.001 0.000 0.295 206 H C 0.498 175.802 175.328 -0.040 0.000 1.038 206 H CA 0.485 56.510 56.048 -0.040 0.000 1.360 206 H CB 0.551 30.267 29.762 -0.076 0.000 1.433 206 H HN 0.406 nan 8.280 nan 0.000 0.536 207 I N -0.397 120.242 120.570 0.116 0.000 2.842 207 I HA 0.200 4.370 4.170 -0.000 0.000 0.297 207 I C -1.217 174.943 176.117 0.073 0.000 1.380 207 I CA -0.566 60.790 61.300 0.093 0.000 1.018 207 I CB 2.052 40.080 38.000 0.046 0.000 1.311 207 I HN -0.111 nan 8.210 nan 0.000 0.439 208 T N 5.788 120.387 114.554 0.076 0.000 2.744 208 T HA 0.490 4.840 4.350 -0.000 0.000 0.291 208 T C -0.633 174.089 174.700 0.037 0.000 0.957 208 T CA -0.339 61.789 62.100 0.047 0.000 1.002 208 T CB 1.182 70.074 68.868 0.041 0.000 0.919 208 T HN 0.260 nan 8.240 nan 0.000 0.468 209 V N 4.714 124.638 119.914 0.017 0.000 2.378 209 V HA 0.427 4.547 4.120 -0.000 0.000 0.288 209 V C -0.104 175.986 176.094 -0.008 0.000 1.016 209 V CA -0.786 61.517 62.300 0.006 0.000 0.840 209 V CB 1.549 33.367 31.823 -0.008 0.000 0.994 209 V HN 0.688 nan 8.190 nan 0.000 0.431 210 V N 3.905 123.820 119.914 0.001 0.000 2.435 210 V HA 0.823 4.943 4.120 -0.000 0.000 0.290 210 V C 0.107 176.199 176.094 -0.003 0.000 1.030 210 V CA -0.034 62.267 62.300 0.002 0.000 0.881 210 V CB 1.681 33.517 31.823 0.022 0.000 0.983 210 V HN 0.923 nan 8.190 nan 0.000 0.445 211 S N 2.400 118.090 115.700 -0.017 0.000 2.672 211 S HA 0.799 5.269 4.470 -0.000 0.000 0.271 211 S C -1.555 173.056 174.600 0.018 0.000 1.171 211 S CA -0.546 57.634 58.200 -0.034 0.000 0.817 211 S CB 1.871 64.992 63.200 -0.131 0.000 1.150 211 S HN 1.228 nan 8.310 nan 0.000 0.478 212 H N -0.531 118.492 119.070 -0.078 0.000 3.012 212 H HA 0.838 5.394 4.556 -0.000 0.000 0.367 212 H C -0.124 175.175 175.328 -0.048 0.000 1.211 212 H CA 0.070 56.088 56.048 -0.051 0.000 1.139 212 H CB 0.956 30.705 29.762 -0.021 0.000 1.838 212 H HN 0.909 nan 8.280 nan 0.000 0.550 213 S N 0.137 115.864 115.700 0.044 0.000 3.514 213 S HA -0.320 4.150 4.470 -0.000 0.000 0.634 213 S C 1.778 176.383 174.600 0.009 0.000 2.489 213 S CA 0.864 59.093 58.200 0.049 0.000 2.771 213 S CB -0.888 62.291 63.200 -0.035 0.000 0.328 213 S HN 1.102 nan 8.310 nan 0.000 1.714 214 R N 2.179 122.686 120.500 0.010 0.000 2.134 214 R HA -0.140 4.200 4.340 -0.000 0.000 0.248 214 R C -0.713 175.441 176.300 -0.244 0.000 1.143 214 R CA 2.290 58.385 56.100 -0.010 0.000 0.957 214 R CB -1.493 28.750 30.300 -0.094 0.000 0.867 214 R HN 0.629 nan 8.270 nan 0.000 0.441 215 P HA -0.098 nan 4.420 nan 0.000 0.223 215 P C 1.412 178.518 177.300 -0.323 0.000 1.144 215 P CA 0.887 63.811 63.100 -0.294 0.000 0.783 215 P CB -0.083 31.497 31.700 -0.198 0.000 0.771 216 V N 0.847 120.466 119.914 -0.491 0.000 2.332 216 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 216 V C 2.868 178.513 176.094 -0.747 0.000 1.055 216 V CA 2.492 64.360 62.300 -0.719 0.000 1.038 216 V CB -1.883 29.226 31.823 -1.191 0.000 0.651 216 V HN 0.193 nan 8.190 nan 0.000 0.450 217 G N -1.452 106.955 108.800 -0.656 0.000 2.422 217 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 217 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 217 G C 1.336 176.225 174.900 -0.018 0.000 1.146 217 G CA 0.968 45.977 45.100 -0.151 0.000 0.769 217 G HN 0.655 nan 8.290 nan 0.000 0.547 218 H N -1.131 117.889 119.070 -0.084 0.000 2.462 218 H HA -0.031 4.525 4.556 -0.000 0.000 0.292 218 H C 2.546 177.830 175.328 -0.074 0.000 1.049 218 H CA 0.624 56.639 56.048 -0.056 0.000 1.334 218 H CB 0.120 29.849 29.762 -0.055 0.000 1.404 218 H HN 0.384 nan 8.280 nan 0.000 0.544 219 C N 0.384 119.680 119.300 -0.006 0.000 2.457 219 C HA -0.078 4.382 4.460 -0.000 0.000 0.278 219 C C 2.667 177.629 174.990 -0.046 0.000 1.309 219 C CA 0.443 59.433 59.018 -0.046 0.000 1.735 219 C CB -0.778 26.898 27.740 -0.107 0.000 1.992 219 C HN 0.506 nan 8.230 nan 0.000 0.493 220 L N 0.647 121.826 121.223 -0.072 0.000 2.046 220 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 220 L C 2.641 179.521 176.870 0.017 0.000 1.077 220 L CA 1.611 56.432 54.840 -0.031 0.000 0.747 220 L CB -0.691 41.356 42.059 -0.020 0.000 0.896 220 L HN 0.447 nan 8.230 nan 0.000 0.432 221 E N 0.058 120.284 120.200 0.042 0.000 2.106 221 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 221 E C 2.287 178.898 176.600 0.018 0.000 0.984 221 E CA 1.051 57.479 56.400 0.046 0.000 0.806 221 E CB -0.152 29.591 29.700 0.071 0.000 0.750 221 E HN 0.498 nan 8.360 nan 0.000 0.458 222 A N 1.604 124.431 122.820 0.011 0.000 1.902 222 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 222 A C 2.405 179.982 177.584 -0.012 0.000 1.181 222 A CA 1.578 53.612 52.037 -0.004 0.000 0.623 222 A CB -0.555 18.442 19.000 -0.004 0.000 0.818 222 A HN 0.285 nan 8.150 nan 0.000 0.443 223 A N -0.167 122.646 122.820 -0.012 0.000 1.933 223 A HA 0.185 4.505 4.320 -0.000 0.000 0.218 223 A C 2.466 180.040 177.584 -0.016 0.000 1.175 223 A CA 1.947 53.972 52.037 -0.019 0.000 0.628 223 A CB -0.899 18.091 19.000 -0.016 0.000 0.814 223 A HN 1.013 nan 8.150 nan 0.000 0.444 224 A N -0.620 122.198 122.820 -0.003 0.000 1.930 224 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 224 A C 2.219 179.797 177.584 -0.010 0.000 1.175 224 A CA 1.733 53.770 52.037 -0.000 0.000 0.627 224 A CB -0.782 18.227 19.000 0.015 0.000 0.815 224 A HN 0.354 nan 8.150 nan 0.000 0.443 225 V N -0.007 119.900 119.914 -0.012 0.000 2.323 225 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 225 V C 2.529 178.605 176.094 -0.031 0.000 1.041 225 V CA 1.797 64.087 62.300 -0.017 0.000 1.025 225 V CB -0.712 31.103 31.823 -0.014 0.000 0.656 225 V HN 0.560 nan 8.190 nan 0.000 0.451 226 L N -0.136 121.063 121.223 -0.040 0.000 2.131 226 L HA -0.163 4.176 4.340 -0.000 0.000 0.210 226 L C 2.714 179.535 176.870 -0.081 0.000 1.092 226 L CA 1.593 56.395 54.840 -0.063 0.000 0.759 226 L CB -0.604 41.413 42.059 -0.071 0.000 0.903 226 L HN 0.377 nan 8.230 nan 0.000 0.435 227 S N 0.239 115.899 115.700 -0.067 0.000 2.365 227 S HA -0.237 4.232 4.470 -0.000 0.000 0.225 227 S C 1.944 176.507 174.600 -0.061 0.000 1.039 227 S CA 1.554 59.712 58.200 -0.069 0.000 1.033 227 S CB -0.062 63.114 63.200 -0.040 0.000 0.887 227 S HN 0.362 nan 8.310 nan 0.000 0.447 228 K N 0.303 120.677 120.400 -0.043 0.000 2.360 228 K HA -0.041 4.279 4.320 -0.000 0.000 0.201 228 K C 1.407 177.981 176.600 -0.043 0.000 1.046 228 K CA 1.109 57.375 56.287 -0.035 0.000 0.945 228 K CB -0.027 32.459 32.500 -0.024 0.000 0.750 228 K HN 0.385 nan 8.250 nan 0.000 0.464 229 E N -0.649 119.516 120.200 -0.059 0.000 2.479 229 E HA 0.047 4.397 4.350 -0.000 0.000 0.193 229 E C 1.087 177.636 176.600 -0.086 0.000 1.049 229 E CA 0.504 56.865 56.400 -0.064 0.000 0.870 229 E CB 0.692 30.352 29.700 -0.068 0.000 0.944 229 E HN 0.428 nan 8.360 nan 0.000 0.492 230 G N 0.613 109.349 108.800 -0.106 0.000 2.157 230 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.239 230 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.239 230 G C 0.187 174.898 174.900 -0.315 0.000 0.982 230 G CA 0.213 45.230 45.100 -0.138 0.000 0.650 230 G HN 0.159 nan 8.290 nan 0.000 0.527 231 V N 1.541 121.255 119.914 -0.333 0.000 2.370 231 V HA 0.536 4.656 4.120 -0.000 0.000 0.279 231 V C -0.241 175.615 176.094 -0.398 0.000 1.029 231 V CA -0.842 61.140 62.300 -0.531 0.000 0.870 231 V CB 1.707 33.359 31.823 -0.285 0.000 0.984 231 V HN 0.254 nan 8.190 nan 0.000 0.451 232 E N 3.269 123.178 120.200 -0.485 0.000 2.092 232 E HA 0.326 4.676 4.350 -0.000 0.000 0.271 232 E C -0.800 175.811 176.600 0.018 0.000 0.919 232 E CA -0.230 56.114 56.400 -0.093 0.000 0.760 232 E CB 1.538 31.283 29.700 0.075 0.000 1.106 232 E HN 0.656 nan 8.360 nan 0.000 0.408 233 C N 2.212 121.508 119.300 -0.007 0.000 2.401 233 C HA 0.319 4.779 4.460 -0.000 0.000 0.365 233 C C 0.889 175.890 174.990 0.019 0.000 1.250 233 C CA -0.698 58.327 59.018 0.011 0.000 2.131 233 C CB 0.150 27.884 27.740 -0.010 0.000 2.445 233 C HN 0.691 nan 8.230 nan 0.000 0.550 234 E N 1.489 121.704 120.200 0.025 0.000 2.055 234 E HA 0.438 4.788 4.350 -0.000 0.000 0.274 234 E C -1.101 175.500 176.600 0.002 0.000 0.949 234 E CA -0.196 56.214 56.400 0.018 0.000 0.775 234 E CB 0.606 30.320 29.700 0.023 0.000 1.097 234 E HN 0.547 nan 8.360 nan 0.000 0.404 235 V N 6.850 126.757 119.914 -0.011 0.000 2.385 235 V HA 0.279 4.399 4.120 -0.000 0.000 0.269 235 V C 0.220 176.291 176.094 -0.038 0.000 1.043 235 V CA -0.363 61.914 62.300 -0.037 0.000 0.906 235 V CB 0.660 32.443 31.823 -0.067 0.000 0.995 235 V HN 0.678 nan 8.190 nan 0.000 0.467 236 I N 5.214 125.762 120.570 -0.036 0.000 2.354 236 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 236 I C 0.399 176.494 176.117 -0.037 0.000 0.989 236 I CA -0.115 61.171 61.300 -0.023 0.000 1.188 236 I CB 1.337 39.334 38.000 -0.005 0.000 1.342 236 I HN 0.690 nan 8.210 nan 0.000 0.457 240 T N 2.012 116.569 114.554 0.004 0.000 2.797 240 T HA 0.373 4.722 4.350 -0.000 0.000 0.279 240 T C 0.800 175.477 174.700 -0.039 0.000 0.991 240 T CA -0.490 61.601 62.100 -0.015 0.000 0.979 240 T CB 1.887 70.749 68.868 -0.009 0.000 0.943 240 T HN 0.046 nan 8.240 nan 0.000 0.444 241 I N 1.543 122.076 120.570 -0.061 0.000 2.585 241 I HA 0.214 4.384 4.170 -0.000 0.000 0.254 241 I C 1.138 177.240 176.117 -0.025 0.000 1.129 241 I CA 0.941 62.192 61.300 -0.082 0.000 1.455 241 I CB -0.221 37.708 38.000 -0.118 0.000 1.111 241 I HN 0.479 nan 8.210 nan 0.000 0.433 242 R N 1.948 122.445 120.500 -0.006 0.000 2.512 242 R HA 0.337 4.677 4.340 -0.000 0.000 0.291 242 R C -2.905 173.400 176.300 0.009 0.000 1.097 242 R CA -1.255 54.851 56.100 0.011 0.000 0.940 242 R CB 2.833 33.153 30.300 0.032 0.000 1.198 242 R HN -0.136 nan 8.270 nan 0.000 0.429 248 T N 2.090 116.636 114.554 -0.013 0.000 2.821 248 T HA 0.031 4.381 4.350 -0.000 0.000 0.267 248 T C 1.970 176.660 174.700 -0.016 0.000 1.046 248 T CA 0.971 63.062 62.100 -0.014 0.000 1.139 248 T CB -0.022 68.843 68.868 -0.005 0.000 0.871 248 T HN 0.092 nan 8.240 nan 0.000 0.454 249 I N 0.977 121.542 120.570 -0.009 0.000 2.202 249 I HA -0.133 4.037 4.170 -0.000 0.000 0.242 249 I C 2.593 178.700 176.117 -0.017 0.000 1.091 249 I CA 1.363 62.660 61.300 -0.005 0.000 1.368 249 I CB -0.376 37.628 38.000 0.008 0.000 1.058 249 I HN 0.311 nan 8.210 nan 0.000 0.410 250 E N 1.100 121.285 120.200 -0.026 0.000 2.072 250 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 250 E C 2.364 178.895 176.600 -0.115 0.000 0.985 250 E CA 1.220 57.588 56.400 -0.053 0.000 0.801 250 E CB -0.191 29.484 29.700 -0.043 0.000 0.750 250 E HN 0.495 nan 8.360 nan 0.000 0.452 251 A N 1.040 123.801 122.820 -0.098 0.000 1.908 251 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 251 A C 2.283 179.802 177.584 -0.109 0.000 1.181 251 A CA 1.878 53.843 52.037 -0.121 0.000 0.627 251 A CB -0.635 18.320 19.000 -0.075 0.000 0.818 251 A HN 0.223 nan 8.150 nan 0.000 0.445 252 S N -0.982 114.680 115.700 -0.064 0.000 2.368 252 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 252 S C 1.119 175.697 174.600 -0.037 0.000 1.029 252 S CA 0.906 59.084 58.200 -0.038 0.000 0.988 252 S CB -0.606 62.586 63.200 -0.013 0.000 0.838 252 S HN 0.267 nan 8.310 nan 0.000 0.462 256 T N -1.530 113.050 114.554 0.044 0.000 3.051 256 T HA 0.128 4.478 4.350 -0.000 0.000 0.255 256 T C 0.523 175.330 174.700 0.179 0.000 1.085 256 T CA 1.233 63.388 62.100 0.092 0.000 1.109 256 T CB -0.251 68.676 68.868 0.098 0.000 0.921 256 T HN 0.422 nan 8.240 nan 0.000 0.488 257 N N 0.046 118.810 118.700 0.106 0.000 2.828 257 N HA -0.171 4.568 4.740 -0.000 0.000 0.248 257 N C -0.891 174.487 175.510 -0.221 0.000 1.044 257 N CA 1.105 54.155 53.050 0.001 0.000 0.851 257 N CB -1.660 36.819 38.487 -0.013 0.000 1.136 257 N HN 0.667 nan 8.380 nan 0.000 0.572 258 H N -0.823 118.261 119.070 0.023 0.000 2.894 258 H HA 0.734 5.290 4.556 0.000 0.000 0.367 258 H C -1.161 174.183 175.328 0.026 0.000 1.144 258 H CA -0.719 55.342 56.048 0.022 0.000 1.180 258 H CB 1.675 31.451 29.762 0.023 0.000 1.758 258 H HN 0.094 nan 8.280 nan 0.000 0.541 259 L N 2.671 123.969 121.223 0.125 0.000 2.431 259 L HA 0.753 5.093 4.340 -0.000 0.000 0.266 259 L C -1.697 175.219 176.870 0.077 0.000 0.978 259 L CA -0.595 54.297 54.840 0.086 0.000 0.822 259 L CB 1.956 44.053 42.059 0.063 0.000 1.310 259 L HN 0.515 nan 8.230 nan 0.000 0.409 260 V N 2.576 122.527 119.914 0.062 0.000 2.686 260 V HA 0.686 4.806 4.120 -0.000 0.000 0.306 260 V C -0.354 175.763 176.094 0.038 0.000 1.065 260 V CA -0.234 62.097 62.300 0.051 0.000 0.894 260 V CB 2.332 34.183 31.823 0.047 0.000 1.004 260 V HN 0.888 nan 8.190 nan 0.000 0.424 261 T N 1.568 116.145 114.554 0.037 0.000 2.855 261 T HA 0.849 5.199 4.350 -0.000 0.000 0.281 261 T C -0.835 173.879 174.700 0.023 0.000 1.007 261 T CA -0.728 61.391 62.100 0.032 0.000 1.009 261 T CB 1.779 70.673 68.868 0.043 0.000 0.983 261 T HN 0.387 nan 8.240 nan 0.000 0.455 262 V N 3.426 123.344 119.914 0.007 0.000 2.577 262 V HA 0.680 4.799 4.120 -0.000 0.000 0.303 262 V C -0.352 175.714 176.094 -0.047 0.000 1.042 262 V CA -0.817 61.474 62.300 -0.015 0.000 0.872 262 V CB 1.277 33.083 31.823 -0.028 0.000 0.998 262 V HN 1.149 nan 8.190 nan 0.000 0.423 263 E N 2.624 122.794 120.200 -0.049 0.000 2.429 263 E HA 0.651 5.001 4.350 -0.000 0.000 0.276 263 E C 0.390 176.927 176.600 -0.105 0.000 0.953 263 E CA -0.481 55.856 56.400 -0.105 0.000 0.787 263 E CB 2.103 31.822 29.700 0.032 0.000 1.307 263 E HN 0.510 nan 8.360 nan 0.000 0.458 264 G N 0.864 109.566 108.800 -0.162 0.000 2.744 264 G HA2 0.242 4.202 3.960 -0.000 0.000 0.211 264 G HA3 0.242 4.202 3.960 -0.000 0.000 0.211 264 G C 0.604 175.411 174.900 -0.155 0.000 1.146 264 G CA 0.269 45.287 45.100 -0.137 0.000 0.787 264 G HN 0.562 nan 8.290 nan 0.000 0.534 265 G N -0.983 107.725 108.800 -0.153 0.000 2.588 265 G HA2 0.377 4.337 3.960 -0.000 0.000 0.278 265 G HA3 0.377 4.337 3.960 -0.000 0.000 0.278 265 G C -0.258 174.571 174.900 -0.119 0.000 1.307 265 G CA -0.861 44.084 45.100 -0.259 0.000 1.016 265 G HN 0.064 nan 8.290 nan 0.000 0.503 266 W N 0.467 121.719 121.300 -0.081 0.000 2.181 266 W HA 0.219 4.879 4.660 -0.000 0.000 0.335 266 W C -1.077 175.425 176.519 -0.029 0.000 1.310 266 W CA -1.893 55.418 57.345 -0.056 0.000 1.226 266 W CB 0.435 29.859 29.460 -0.061 0.000 1.155 266 W HN 0.373 nan 8.180 nan 0.000 0.565 267 P HA -0.162 nan 4.420 nan 0.000 0.215 267 P C -0.024 177.288 177.300 0.019 0.000 1.157 267 P CA 1.486 64.632 63.100 0.077 0.000 0.859 267 P CB 0.297 32.019 31.700 0.036 0.000 0.786 268 Q N -0.181 119.614 119.800 -0.010 0.000 2.262 268 Q HA 0.129 4.469 4.340 -0.000 0.000 0.272 268 Q C -0.379 175.581 176.000 -0.066 0.000 1.076 268 Q CA -0.084 55.584 55.803 -0.225 0.000 0.905 268 Q CB -0.333 28.266 28.738 -0.232 0.000 1.182 268 Q HN 0.154 nan 8.270 nan 0.000 0.390 269 F N -0.324 119.661 119.950 0.058 0.000 3.018 269 F HA -0.243 4.284 4.527 -0.000 0.000 0.287 269 F C 0.903 176.752 175.800 0.082 0.000 0.813 269 F CA 0.705 58.737 58.000 0.054 0.000 1.209 269 F CB -1.975 37.047 39.000 0.037 0.000 1.321 269 F HN 0.645 nan 8.300 nan 0.000 0.477 270 G N -0.183 108.713 108.800 0.160 0.000 2.532 270 G HA2 0.450 4.410 3.960 -0.000 0.000 0.291 270 G HA3 0.450 4.410 3.960 -0.000 0.000 0.291 270 G C 0.843 175.809 174.900 0.110 0.000 1.349 270 G CA -0.099 45.086 45.100 0.142 0.000 1.038 270 G HN 0.052 nan 8.290 nan 0.000 0.518 271 V N 0.857 120.830 119.914 0.097 0.000 2.407 271 V HA -0.099 4.021 4.120 -0.000 0.000 0.248 271 V C 3.032 179.170 176.094 0.073 0.000 1.055 271 V CA 2.420 64.767 62.300 0.078 0.000 1.049 271 V CB -0.930 30.940 31.823 0.078 0.000 0.662 271 V HN 0.817 nan 8.190 nan 0.000 0.455 272 G N -0.468 108.375 108.800 0.072 0.000 2.422 272 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.218 272 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.218 272 G C 1.755 176.681 174.900 0.043 0.000 1.146 272 G CA 0.967 46.100 45.100 0.055 0.000 0.769 272 G HN 0.600 nan 8.290 nan 0.000 0.547 273 A N 0.798 123.640 122.820 0.037 0.000 1.902 273 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 273 A C 2.181 179.789 177.584 0.039 0.000 1.181 273 A CA 2.200 54.250 52.037 0.022 0.000 0.623 273 A CB -0.388 18.612 19.000 -0.001 0.000 0.818 273 A HN 0.371 nan 8.150 nan 0.000 0.443 274 E N 0.403 120.638 120.200 0.058 0.000 2.077 274 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 274 E C 1.712 178.339 176.600 0.045 0.000 0.989 274 E CA 1.379 57.814 56.400 0.059 0.000 0.800 274 E CB -0.406 29.336 29.700 0.071 0.000 0.746 274 E HN 0.644 nan 8.360 nan 0.000 0.452 275 I N -0.233 120.364 120.570 0.045 0.000 2.142 275 I HA -0.366 3.804 4.170 -0.000 0.000 0.240 275 I C 2.364 178.508 176.117 0.044 0.000 1.078 275 I CA 1.092 62.417 61.300 0.042 0.000 1.343 275 I CB -0.423 37.604 38.000 0.044 0.000 1.046 275 I HN 0.246 nan 8.210 nan 0.000 0.405 276 C N 0.827 120.153 119.300 0.044 0.000 2.413 276 C HA -0.175 4.285 4.460 -0.000 0.000 0.276 276 C C 3.202 178.215 174.990 0.037 0.000 1.248 276 C CA 0.968 60.014 59.018 0.048 0.000 1.742 276 C CB -1.325 26.439 27.740 0.041 0.000 2.017 276 C HN 0.617 nan 8.230 nan 0.000 0.481 277 A N 0.452 123.287 122.820 0.024 0.000 1.902 277 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 277 A C 2.279 179.866 177.584 0.005 0.000 1.181 277 A CA 1.272 53.313 52.037 0.006 0.000 0.623 277 A CB -0.438 18.570 19.000 0.014 0.000 0.818 277 A HN 0.554 nan 8.150 nan 0.000 0.443 278 R N -0.418 120.095 120.500 0.022 0.000 2.096 278 R HA -0.021 4.318 4.340 -0.000 0.000 0.235 278 R C 0.952 177.274 176.300 0.036 0.000 1.127 278 R CA 0.466 56.581 56.100 0.024 0.000 0.968 278 R CB -0.799 29.518 30.300 0.028 0.000 0.861 278 R HN 0.390 nan 8.270 nan 0.000 0.440 282 G N 1.698 110.525 108.800 0.046 0.000 2.525 282 G HA2 0.284 4.244 3.960 -0.000 0.000 0.287 282 G HA3 0.284 4.244 3.960 -0.000 0.000 0.287 282 G C -1.664 173.317 174.900 0.134 0.000 1.350 282 G CA -0.628 44.517 45.100 0.075 0.000 1.039 282 G HN -0.124 nan 8.290 nan 0.000 0.513 283 P HA 0.060 nan 4.420 nan 0.000 0.237 283 P C 1.203 178.692 177.300 0.315 0.000 1.178 283 P CA 1.019 64.240 63.100 0.200 0.000 0.766 283 P CB 0.402 32.191 31.700 0.148 0.000 0.876 284 A N -0.845 122.113 122.820 0.229 0.000 2.169 284 A HA -0.015 4.305 4.320 -0.000 0.000 0.212 284 A C 1.792 179.583 177.584 0.345 0.000 1.153 284 A CA -0.019 52.168 52.037 0.250 0.000 0.756 284 A CB -1.396 17.642 19.000 0.064 0.000 0.813 284 A HN 0.077 nan 8.150 nan 0.000 0.471 285 F N 1.924 121.966 119.950 0.153 0.000 2.120 285 F HA -0.216 4.311 4.527 0.000 0.000 0.300 285 F C 1.674 177.519 175.800 0.074 0.000 1.095 285 F CA 2.011 60.065 58.000 0.090 0.000 1.249 285 F CB -0.197 38.834 39.000 0.051 0.000 0.995 285 F HN 0.239 nan 8.300 nan 0.000 0.480 286 N N -0.375 118.289 118.700 -0.059 0.000 2.550 286 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 286 N C 1.228 176.516 175.510 -0.371 0.000 1.110 286 N CA 0.713 53.579 53.050 -0.306 0.000 0.912 286 N CB -0.453 37.886 38.487 -0.245 0.000 0.968 286 N HN 0.309 nan 8.380 nan 0.000 0.448 287 F N 0.095 119.952 119.950 -0.154 0.000 2.765 287 F HA 0.190 4.717 4.527 -0.001 0.000 0.302 287 F C 0.655 176.351 175.800 -0.173 0.000 1.111 287 F CA -0.434 57.491 58.000 -0.124 0.000 1.359 287 F CB 0.108 39.068 39.000 -0.066 0.000 1.097 287 F HN -0.105 nan 8.300 nan 0.000 0.577 288 L N 0.890 122.050 121.223 -0.105 0.000 2.380 288 L HA 0.109 4.449 4.340 -0.000 0.000 0.273 288 L C 0.704 177.408 176.870 -0.276 0.000 1.138 288 L CA 0.414 55.133 54.840 -0.201 0.000 0.832 288 L CB 0.344 42.260 42.059 -0.238 0.000 1.124 288 L HN -0.018 nan 8.230 nan 0.000 0.454 289 D N 2.501 122.685 120.400 -0.361 0.000 2.433 289 D HA 0.431 5.071 4.640 -0.000 0.000 0.211 289 D C -0.169 175.965 176.300 -0.276 0.000 1.114 289 D CA 0.384 54.196 54.000 -0.313 0.000 0.837 289 D CB 0.819 41.444 40.800 -0.291 0.000 0.984 289 D HN 0.520 nan 8.370 nan 0.000 0.505 290 A N 0.997 123.643 122.820 -0.289 0.000 2.605 290 A HA 0.551 4.871 4.320 -0.000 0.000 0.294 290 A C -2.770 174.769 177.584 -0.076 0.000 1.062 290 A CA -1.113 50.846 52.037 -0.130 0.000 0.682 290 A CB 1.237 20.215 19.000 -0.036 0.000 1.278 290 A HN -0.197 nan 8.150 nan 0.000 0.410 291 P HA 0.409 nan 4.420 nan 0.000 0.271 291 P C 0.092 177.418 177.300 0.044 0.000 1.216 291 P CA 0.318 63.437 63.100 0.032 0.000 0.776 291 P CB 0.997 32.724 31.700 0.046 0.000 0.881 292 A N 3.252 126.108 122.820 0.060 0.000 2.477 292 A HA 0.400 4.719 4.320 -0.000 0.000 0.246 292 A C 0.520 178.139 177.584 0.059 0.000 1.078 292 A CA -0.267 51.807 52.037 0.063 0.000 0.770 292 A CB -0.176 18.866 19.000 0.071 0.000 1.011 292 A HN 0.513 nan 8.150 nan 0.000 0.494 293 V N 0.819 120.768 119.914 0.059 0.000 2.815 293 V HA 0.815 4.935 4.120 -0.000 0.000 0.314 293 V C -0.259 175.864 176.094 0.049 0.000 1.064 293 V CA -1.133 61.200 62.300 0.055 0.000 0.952 293 V CB 1.664 33.525 31.823 0.064 0.000 1.020 293 V HN 0.886 nan 8.190 nan 0.000 0.439 294 R N 2.475 123.000 120.500 0.042 0.000 2.445 294 R HA 0.785 5.124 4.340 -0.000 0.000 0.308 294 R C -1.433 174.888 176.300 0.034 0.000 0.961 294 R CA -0.698 55.423 56.100 0.036 0.000 0.862 294 R CB 2.242 32.558 30.300 0.027 0.000 1.144 294 R HN 0.683 nan 8.270 nan 0.000 0.447 295 V N 2.912 122.844 119.914 0.030 0.000 2.417 295 V HA 0.483 4.602 4.120 -0.000 0.000 0.291 295 V C 0.328 176.431 176.094 0.015 0.000 1.024 295 V CA -0.337 61.977 62.300 0.024 0.000 0.861 295 V CB 1.561 33.398 31.823 0.024 0.000 0.985 295 V HN 1.059 nan 8.190 nan 0.000 0.436 296 T N 1.634 116.197 114.554 0.014 0.000 2.618 296 T HA 0.721 5.071 4.350 -0.000 0.000 0.293 296 T C 0.159 174.867 174.700 0.014 0.000 1.093 296 T CA -0.163 61.945 62.100 0.014 0.000 1.061 296 T CB 1.368 70.256 68.868 0.034 0.000 1.498 296 T HN 0.855 nan 8.240 nan 0.000 0.494 297 G N -0.232 108.580 108.800 0.021 0.000 2.504 297 G HA2 0.590 4.549 3.960 -0.000 0.000 0.288 297 G HA3 0.590 4.549 3.960 -0.000 0.000 0.288 297 G C 0.285 175.238 174.900 0.089 0.000 1.182 297 G CA -0.410 44.709 45.100 0.033 0.000 0.894 297 G HN 1.122 nan 8.290 nan 0.000 0.521 298 A N 0.079 122.951 122.820 0.087 0.000 2.466 298 A HA 0.309 4.629 4.320 -0.000 0.000 0.238 298 A C 0.567 178.242 177.584 0.151 0.000 1.074 298 A CA -0.112 51.976 52.037 0.084 0.000 0.774 298 A CB 0.311 19.343 19.000 0.053 0.000 1.015 298 A HN 0.546 nan 8.150 nan 0.000 0.498 299 D N 0.708 121.145 120.400 0.062 0.000 2.934 299 D HA 0.342 4.982 4.640 -0.000 0.000 0.237 299 D C -0.266 175.965 176.300 -0.115 0.000 1.158 299 D CA 0.452 54.437 54.000 -0.024 0.000 0.971 299 D CB -0.709 40.058 40.800 -0.055 0.000 1.123 299 D HN 0.535 nan 8.370 nan 0.000 0.467 300 V N -1.550 118.335 119.914 -0.048 0.000 3.147 300 V HA 0.704 4.824 4.120 -0.000 0.000 0.306 300 V C -2.568 173.572 176.094 0.077 0.000 1.209 300 V CA -1.679 60.588 62.300 -0.055 0.000 1.023 300 V CB 1.543 33.370 31.823 0.006 0.000 1.059 300 V HN -0.096 nan 8.190 nan 0.000 0.435 304 Y N 1.627 121.946 120.300 0.031 0.000 2.201 304 Y HA 0.402 4.952 4.550 0.000 0.000 0.292 304 Y C 1.273 177.185 175.900 0.019 0.000 1.119 304 Y CA 1.301 59.416 58.100 0.025 0.000 1.127 304 Y CB -0.606 37.868 38.460 0.023 0.000 1.019 304 Y HN 0.633 nan 8.280 nan 0.000 0.514 305 A N 2.764 125.534 122.820 -0.084 0.000 2.584 305 A HA -0.048 4.272 4.320 -0.000 0.000 0.239 305 A C 1.669 179.139 177.584 -0.190 0.000 1.043 305 A CA 0.150 52.082 52.037 -0.175 0.000 0.756 305 A CB -0.010 18.978 19.000 -0.020 0.000 0.963 305 A HN 0.479 nan 8.150 nan 0.000 0.511 306 K N 2.183 122.451 120.400 -0.220 0.000 2.015 306 K HA -0.208 4.112 4.320 -0.000 0.000 0.216 306 K C 1.708 178.256 176.600 -0.087 0.000 1.052 306 K CA 2.330 58.526 56.287 -0.151 0.000 0.937 306 K CB -0.391 32.033 32.500 -0.126 0.000 0.719 306 K HN 0.851 nan 8.250 nan 0.000 0.446 307 I N 0.899 121.430 120.570 -0.065 0.000 2.454 307 I HA -0.260 3.910 4.170 -0.000 0.000 0.254 307 I C 1.934 178.028 176.117 -0.037 0.000 1.156 307 I CA 0.863 62.136 61.300 -0.044 0.000 1.433 307 I CB 0.104 38.084 38.000 -0.033 0.000 1.082 307 I HN 0.141 nan 8.210 nan 0.000 0.432 308 L N 0.221 121.423 121.223 -0.035 0.000 2.095 308 L HA -0.168 4.171 4.340 -0.000 0.000 0.204 308 L C 2.512 179.372 176.870 -0.016 0.000 1.080 308 L CA 1.318 56.148 54.840 -0.017 0.000 0.759 308 L CB -0.745 41.313 42.059 -0.001 0.000 0.914 308 L HN 0.292 nan 8.230 nan 0.000 0.439 309 E N 0.574 120.756 120.200 -0.029 0.000 2.077 309 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 309 E C 1.553 178.141 176.600 -0.022 0.000 0.989 309 E CA 1.499 57.886 56.400 -0.022 0.000 0.800 309 E CB 0.102 29.774 29.700 -0.047 0.000 0.746 309 E HN 0.420 nan 8.360 nan 0.000 0.452 310 D N 0.483 120.863 120.400 -0.033 0.000 2.178 310 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 310 D C 1.202 177.483 176.300 -0.032 0.000 0.980 310 D CA 0.768 54.749 54.000 -0.032 0.000 0.842 310 D CB -0.259 40.517 40.800 -0.040 0.000 0.948 310 D HN 0.255 nan 8.370 nan 0.000 0.472 311 N N -0.035 118.648 118.700 -0.029 0.000 2.322 311 N HA 0.045 4.785 4.740 -0.000 0.000 0.194 311 N C 0.740 176.241 175.510 -0.016 0.000 1.126 311 N CA 0.086 53.117 53.050 -0.031 0.000 0.845 311 N CB 0.754 39.221 38.487 -0.033 0.000 0.976 311 N HN -0.057 nan 8.380 nan 0.000 0.475 312 S N 0.221 115.919 115.700 -0.003 0.000 2.524 312 S HA 0.258 4.728 4.470 -0.000 0.000 0.215 312 S C 0.602 175.210 174.600 0.014 0.000 0.986 312 S CA -0.341 57.870 58.200 0.019 0.000 0.911 312 S CB 1.093 64.315 63.200 0.036 0.000 0.805 312 S HN 0.298 nan 8.310 nan 0.000 0.501 313 I N 3.106 123.675 120.570 -0.002 0.000 2.530 313 I HA 0.446 4.616 4.170 -0.000 0.000 0.297 313 I C -2.709 173.404 176.117 -0.006 0.000 1.011 313 I CA -2.849 58.450 61.300 -0.003 0.000 1.107 313 I CB 2.367 40.370 38.000 0.006 0.000 1.285 313 I HN -0.136 nan 8.210 nan 0.000 0.436 314 P HA 0.105 nan 4.420 nan 0.000 0.268 314 P C -1.487 175.792 177.300 -0.035 0.000 1.204 314 P CA -0.018 63.077 63.100 -0.007 0.000 0.768 314 P CB 0.868 32.574 31.700 0.009 0.000 0.842 315 Q N 1.392 121.134 119.800 -0.097 0.000 2.378 315 Q HA 0.224 4.564 4.340 -0.000 0.000 0.276 315 Q C 1.530 177.411 176.000 -0.198 0.000 1.083 315 Q CA -1.077 54.598 55.803 -0.213 0.000 0.856 315 Q CB 1.315 29.959 28.738 -0.157 0.000 1.383 315 Q HN 0.076 nan 8.270 nan 0.000 0.458 316 V N 1.237 120.986 119.914 -0.275 0.000 2.324 316 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 316 V C 1.913 177.969 176.094 -0.063 0.000 1.060 316 V CA 1.768 63.980 62.300 -0.147 0.000 1.042 316 V CB -0.352 31.393 31.823 -0.130 0.000 0.650 316 V HN 0.590 nan 8.190 nan 0.000 0.450 317 K N -0.114 120.251 120.400 -0.060 0.000 2.211 317 K HA -0.131 4.189 4.320 -0.000 0.000 0.203 317 K C 1.793 178.411 176.600 0.030 0.000 1.050 317 K CA 1.203 57.486 56.287 -0.007 0.000 0.945 317 K CB -0.548 31.940 32.500 -0.020 0.000 0.732 317 K HN 0.543 nan 8.250 nan 0.000 0.451 318 D N 0.764 121.156 120.400 -0.014 0.000 2.123 318 D HA -0.050 4.590 4.640 -0.000 0.000 0.200 318 D C 2.091 178.432 176.300 0.068 0.000 0.976 318 D CA 0.709 54.711 54.000 0.002 0.000 0.831 318 D CB -0.073 40.705 40.800 -0.037 0.000 0.974 318 D HN 0.163 nan 8.370 nan 0.000 0.469 319 I N 1.019 121.609 120.570 0.034 0.000 2.142 319 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 319 I C 2.543 178.694 176.117 0.057 0.000 1.078 319 I CA 0.856 62.179 61.300 0.039 0.000 1.343 319 I CB -0.238 37.770 38.000 0.013 0.000 1.046 319 I HN -0.070 nan 8.210 nan 0.000 0.405 320 I N 0.167 120.768 120.570 0.052 0.000 2.208 320 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 320 I C 2.564 178.726 176.117 0.074 0.000 1.097 320 I CA 1.617 62.943 61.300 0.043 0.000 1.363 320 I CB -0.359 37.660 38.000 0.031 0.000 1.051 320 I HN 0.150 nan 8.210 nan 0.000 0.413 321 F N 1.663 121.598 119.950 -0.025 0.000 2.134 321 F HA -0.245 4.282 4.527 0.000 0.000 0.299 321 F C 2.454 178.247 175.800 -0.011 0.000 1.097 321 F CA 1.527 59.516 58.000 -0.018 0.000 1.264 321 F CB -0.276 38.713 39.000 -0.018 0.000 1.001 321 F HN 0.004 nan 8.300 nan 0.000 0.479 322 A N 0.391 123.361 122.820 0.249 0.000 1.930 322 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 322 A C 2.286 179.893 177.584 0.037 0.000 1.175 322 A CA 1.739 53.867 52.037 0.151 0.000 0.627 322 A CB -1.085 17.993 19.000 0.130 0.000 0.815 322 A HN 0.490 nan 8.150 nan 0.000 0.443 323 I N -0.604 119.975 120.570 0.016 0.000 2.202 323 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 323 I C 2.390 178.468 176.117 -0.065 0.000 1.091 323 I CA 1.466 62.757 61.300 -0.016 0.000 1.368 323 I CB -0.276 37.713 38.000 -0.019 0.000 1.058 323 I HN 0.271 nan 8.210 nan 0.000 0.410 324 K N 0.511 120.844 120.400 -0.111 0.000 2.147 324 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 324 K C 2.134 178.628 176.600 -0.177 0.000 1.049 324 K CA 0.881 57.073 56.287 -0.159 0.000 0.936 324 K CB 0.010 32.383 32.500 -0.212 0.000 0.722 324 K HN 0.139 nan 8.250 nan 0.000 0.446 325 K N 0.278 120.558 120.400 -0.201 0.000 2.057 325 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 325 K C 2.120 178.692 176.600 -0.046 0.000 1.050 325 K CA 1.433 57.629 56.287 -0.152 0.000 0.935 325 K CB -0.361 32.067 32.500 -0.119 0.000 0.715 325 K HN 0.137 nan 8.250 nan 0.000 0.439 326 T N 2.036 116.587 114.554 -0.004 0.000 2.821 326 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 326 T C 1.905 176.664 174.700 0.099 0.000 1.046 326 T CA 0.879 63.027 62.100 0.081 0.000 1.139 326 T CB -0.043 68.898 68.868 0.122 0.000 0.871 326 T HN 0.104 nan 8.240 nan 0.000 0.454 327 L N 0.752 121.949 121.223 -0.044 0.000 2.509 327 L HA 0.225 4.565 4.340 -0.000 0.000 0.222 327 L C 0.908 177.741 176.870 -0.060 0.000 1.123 327 L CA 0.066 54.820 54.840 -0.144 0.000 0.856 327 L CB -0.643 41.295 42.059 -0.200 0.000 0.985 327 L HN 0.445 nan 8.230 nan 0.000 0.456 328 N N 1.211 119.882 118.700 -0.048 0.000 2.727 328 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 328 N C -0.333 175.141 175.510 -0.060 0.000 1.040 328 N CA 0.082 53.103 53.050 -0.048 0.000 0.712 328 N CB -0.579 37.900 38.487 -0.013 0.000 0.912 328 N HN 0.513 nan 8.380 nan 0.000 0.545 329 I N 0.000 120.519 120.570 -0.085 0.000 2.984 329 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 329 I CA 0.000 61.253 61.300 -0.078 0.000 1.566 329 I CB 0.000 37.957 38.000 -0.071 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494