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 2ozl_1_A DATA FIRST_RESID 0 DATA SEQUENCE SFANDATFEI KKCDLHRLEE GPPVTTVLTR EDGLKYYRMM QTVRRMELKA DATA SEQUENCE DQLYKQKIIR GFCHLCDGQE ACCVGLEAGI NPTDHLITAY RAHGFTFTRG DATA SEQUENCE LSVREILAEL TGRKGGCAKG KGGSMHMYAK NFYGGNGIVG AQVPLGAGIA DATA SEQUENCE LACKYNGKDE VCLTLYGDGA ANQGQIFEAY NMAALWKLPC IFICENNRYG DATA SEQUENCE MGTSVERAAA STDYYKRGDF IPGLRVDGMD ILCVREATRF AAAYCRSGKG DATA SEQUENCE PILMELQTYR YHGHEMSDPG VSYRTREEIQ EVRSKSDPIM LLKDRMVNSN DATA SEQUENCE LASVEELKEI DVEVRKEIED AAQFATADPE PPLEELGYHI YSSDPPFEVR DATA SEQUENCE GANQWIKFKS VS 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 0.000 174.490 174.600 -0.183 0.000 1.055 0 S CA 0.000 58.060 58.200 -0.233 0.000 1.107 0 S CB 0.000 62.944 63.200 -0.426 0.000 0.593 1 F N 3.079 123.025 119.950 -0.007 0.000 2.471 1 F HA 0.587 5.113 4.527 -0.002 0.000 0.353 1 F C 1.056 176.854 175.800 -0.003 0.000 1.113 1 F CA -0.224 57.773 58.000 -0.005 0.000 1.262 1 F CB 0.477 39.472 39.000 -0.007 0.000 1.146 1 F HN 0.257 nan 8.300 nan 0.000 0.578 2 A N 2.971 125.924 122.820 0.222 0.000 2.425 2 A HA 0.152 4.470 4.320 -0.002 0.000 0.249 2 A C 0.825 178.469 177.584 0.101 0.000 1.084 2 A CA -0.625 51.480 52.037 0.114 0.000 0.781 2 A CB 0.233 19.281 19.000 0.081 0.000 1.019 2 A HN 0.839 nan 8.150 nan 0.000 0.490 3 N N 0.701 119.440 118.700 0.066 0.000 2.422 3 N HA 0.019 4.757 4.740 -0.002 0.000 0.181 3 N C -0.361 175.170 175.510 0.036 0.000 1.080 3 N CA 0.982 54.061 53.050 0.047 0.000 0.893 3 N CB 0.237 38.746 38.487 0.037 0.000 0.973 3 N HN 0.889 nan 8.380 nan 0.000 0.456 4 D N -1.264 119.160 120.400 0.041 0.000 2.683 4 D HA 0.495 5.134 4.640 -0.002 0.000 0.246 4 D C -1.532 174.785 176.300 0.029 0.000 1.238 4 D CA -0.720 53.308 54.000 0.047 0.000 0.759 4 D CB 1.620 42.442 40.800 0.037 0.000 1.349 4 D HN -0.077 nan 8.370 nan 0.000 0.426 5 A N 0.266 123.106 122.820 0.034 0.000 2.606 5 A HA 0.678 4.997 4.320 -0.002 0.000 0.293 5 A C -0.966 176.495 177.584 -0.205 0.000 1.082 5 A CA -0.670 51.293 52.037 -0.124 0.000 0.685 5 A CB 1.916 20.794 19.000 -0.203 0.000 1.284 5 A HN 0.432 nan 8.150 nan 0.000 0.408 6 T N 1.306 115.634 114.554 -0.377 0.000 2.829 6 T HA 0.695 5.044 4.350 -0.002 0.000 0.282 6 T C -1.052 173.314 174.700 -0.557 0.000 0.990 6 T CA 0.335 62.272 62.100 -0.272 0.000 1.028 6 T CB 0.077 68.862 68.868 -0.139 0.000 0.951 6 T HN 0.340 nan 8.240 nan 0.000 0.460 7 F N 0.716 120.680 119.950 0.024 0.000 2.588 7 F HA 0.433 4.959 4.527 -0.002 0.000 0.314 7 F C 0.554 176.363 175.800 0.016 0.000 1.069 7 F CA -1.174 56.839 58.000 0.021 0.000 0.931 7 F CB 1.741 40.757 39.000 0.026 0.000 1.260 7 F HN 0.435 nan 8.300 nan 0.000 0.465 8 E N 2.978 123.300 120.200 0.204 0.000 2.231 8 E HA 0.620 4.969 4.350 -0.002 0.000 0.277 8 E C -0.919 175.743 176.600 0.103 0.000 0.999 8 E CA -0.653 55.814 56.400 0.112 0.000 0.827 8 E CB 2.035 31.778 29.700 0.071 0.000 1.101 8 E HN 0.503 nan 8.360 nan 0.000 0.393 9 I N -1.293 119.313 120.570 0.061 0.000 2.730 9 I HA 0.462 4.631 4.170 -0.002 0.000 0.298 9 I C -0.460 175.659 176.117 0.004 0.000 1.089 9 I CA -1.528 59.791 61.300 0.030 0.000 1.041 9 I CB 1.652 39.665 38.000 0.023 0.000 1.235 9 I HN 0.033 nan 8.210 nan 0.000 0.423 10 K N 3.694 124.087 120.400 -0.011 0.000 2.511 10 K HA 0.037 4.356 4.320 -0.002 0.000 0.280 10 K C -0.229 176.344 176.600 -0.045 0.000 1.008 10 K CA 0.254 56.525 56.287 -0.027 0.000 1.050 10 K CB 0.465 32.943 32.500 -0.036 0.000 0.889 10 K HN 0.640 nan 8.250 nan 0.000 0.484 11 K N 2.041 122.414 120.400 -0.046 0.000 2.350 11 K HA 0.037 4.356 4.320 -0.002 0.000 0.279 11 K C -0.506 176.038 176.600 -0.092 0.000 1.027 11 K CA -0.363 55.886 56.287 -0.063 0.000 0.969 11 K CB 0.442 32.914 32.500 -0.047 0.000 0.954 11 K HN 0.546 nan 8.250 nan 0.000 0.474 12 C N 3.679 122.903 119.300 -0.127 0.000 2.536 12 C HA 0.178 4.637 4.460 -0.002 0.000 0.396 12 C C -0.001 174.894 174.990 -0.158 0.000 1.279 12 C CA -0.917 58.002 59.018 -0.166 0.000 2.148 12 C CB -0.008 27.609 27.740 -0.206 0.000 2.584 12 C HN 0.743 nan 8.230 nan 0.000 0.579 13 D N 2.067 122.337 120.400 -0.216 0.000 2.345 13 D HA 0.397 5.036 4.640 -0.002 0.000 0.247 13 D C -0.253 175.999 176.300 -0.080 0.000 1.108 13 D CA 0.381 54.283 54.000 -0.163 0.000 0.894 13 D CB 0.810 41.440 40.800 -0.282 0.000 1.203 13 D HN 0.391 nan 8.370 nan 0.000 0.430 14 L N 1.609 122.892 121.223 0.101 0.000 2.333 14 L HA 0.395 4.734 4.340 -0.002 0.000 0.269 14 L C -0.305 176.758 176.870 0.322 0.000 1.010 14 L CA -0.924 54.022 54.840 0.177 0.000 0.818 14 L CB 1.766 43.860 42.059 0.058 0.000 1.306 14 L HN 0.366 nan 8.230 nan 0.000 0.430 15 H N 2.389 121.555 119.070 0.161 0.000 2.823 15 H HA 0.412 4.967 4.556 -0.002 0.000 0.332 15 H C -0.520 174.816 175.328 0.015 0.000 0.980 15 H CA -0.816 55.250 56.048 0.030 0.000 1.286 15 H CB 0.761 30.449 29.762 -0.122 0.000 1.541 15 H HN 0.511 nan 8.280 nan 0.000 0.521 16 R N 3.318 123.594 120.500 -0.375 0.000 3.422 16 R HA -0.145 4.193 4.340 -0.002 0.000 0.267 16 R C -1.121 175.138 176.300 -0.068 0.000 1.074 16 R CA 0.830 56.763 56.100 -0.278 0.000 0.718 16 R CB -1.823 28.220 30.300 -0.428 0.000 1.157 16 R HN 0.474 nan 8.270 nan 0.000 0.440 17 L N -0.470 120.753 121.223 -0.001 0.000 2.436 17 L HA 0.269 4.607 4.340 -0.002 0.000 0.268 17 L C 1.298 178.210 176.870 0.070 0.000 0.974 17 L CA -0.888 53.997 54.840 0.075 0.000 0.826 17 L CB 1.935 44.055 42.059 0.102 0.000 1.291 17 L HN -0.059 nan 8.230 nan 0.000 0.406 18 E N 1.247 121.502 120.200 0.092 0.000 2.046 18 E HA 0.007 4.356 4.350 -0.002 0.000 0.190 18 E C -0.096 176.549 176.600 0.076 0.000 0.982 18 E CA 1.153 57.597 56.400 0.074 0.000 0.800 18 E CB 0.412 30.158 29.700 0.077 0.000 0.756 18 E HN 0.562 nan 8.360 nan 0.000 0.449 19 E N -0.703 119.567 120.200 0.118 0.000 2.288 19 E HA 0.535 4.883 4.350 -0.002 0.000 0.268 19 E C -0.372 176.285 176.600 0.094 0.000 0.885 19 E CA -0.502 55.960 56.400 0.103 0.000 0.767 19 E CB 2.291 32.070 29.700 0.133 0.000 1.220 19 E HN 0.079 nan 8.360 nan 0.000 0.427 20 G N 1.504 110.256 108.800 -0.080 0.000 2.971 20 G HA2 0.544 4.503 3.960 -0.002 0.000 0.235 20 G HA3 0.544 4.503 3.960 -0.002 0.000 0.235 20 G C -2.596 171.996 174.900 -0.512 0.000 1.351 20 G CA -1.173 43.646 45.100 -0.468 0.000 1.039 20 G HN 0.247 nan 8.290 nan 0.000 0.563 21 P HA 0.222 nan 4.420 nan 0.000 0.270 21 P C -2.124 175.124 177.300 -0.086 0.000 1.223 21 P CA -0.695 62.236 63.100 -0.281 0.000 0.785 21 P CB 0.207 31.750 31.700 -0.262 0.000 0.923 22 P HA -0.012 nan 4.420 nan 0.000 0.272 22 P C 0.313 177.616 177.300 0.005 0.000 1.230 22 P CA 0.011 63.126 63.100 0.025 0.000 0.788 22 P CB 0.509 32.243 31.700 0.057 0.000 0.949 23 V N -2.416 117.503 119.914 0.008 0.000 3.421 23 V HA 0.276 4.394 4.120 -0.002 0.000 0.316 23 V C 0.513 176.624 176.094 0.029 0.000 1.347 23 V CA 0.259 62.563 62.300 0.007 0.000 1.183 23 V CB -0.612 31.212 31.823 0.001 0.000 1.092 23 V HN 0.689 nan 8.190 nan 0.000 0.433 24 T N -0.362 114.217 114.554 0.041 0.000 2.923 24 T HA 0.602 4.951 4.350 -0.002 0.000 0.311 24 T C -0.812 173.932 174.700 0.074 0.000 1.183 24 T CA 0.353 62.488 62.100 0.058 0.000 1.020 24 T CB 2.225 71.118 68.868 0.040 0.000 1.165 24 T HN 0.507 nan 8.240 nan 0.000 0.482 25 T N 1.923 116.540 114.554 0.105 0.000 2.853 25 T HA 0.639 4.988 4.350 -0.002 0.000 0.311 25 T C -1.599 173.192 174.700 0.152 0.000 1.307 25 T CA -0.392 61.779 62.100 0.118 0.000 1.019 25 T CB 1.477 70.417 68.868 0.120 0.000 1.264 25 T HN 0.530 nan 8.240 nan 0.000 0.497 26 V N 4.063 124.056 119.914 0.133 0.000 2.427 26 V HA 0.584 4.703 4.120 -0.002 0.000 0.286 26 V C -0.195 176.006 176.094 0.179 0.000 1.034 26 V CA -0.785 61.597 62.300 0.138 0.000 0.893 26 V CB 1.462 33.334 31.823 0.081 0.000 0.982 26 V HN 0.736 nan 8.190 nan 0.000 0.452 27 L N 5.194 126.561 121.223 0.239 0.000 2.333 27 L HA 0.603 4.942 4.340 -0.002 0.000 0.280 27 L C 0.420 177.377 176.870 0.144 0.000 1.004 27 L CA -0.253 54.717 54.840 0.217 0.000 0.820 27 L CB 2.260 44.489 42.059 0.284 0.000 1.247 27 L HN 0.890 nan 8.230 nan 0.000 0.416 28 T N 0.453 115.044 114.554 0.062 0.000 2.899 28 T HA 0.249 4.598 4.350 -0.002 0.000 0.284 28 T C 1.072 175.761 174.700 -0.018 0.000 1.004 28 T CA -0.562 61.551 62.100 0.022 0.000 1.043 28 T CB 1.640 70.505 68.868 -0.005 0.000 1.013 28 T HN 0.775 nan 8.240 nan 0.000 0.518 29 R N 0.581 121.068 120.500 -0.022 0.000 2.073 29 R HA -0.163 4.176 4.340 -0.002 0.000 0.234 29 R C 2.250 178.485 176.300 -0.108 0.000 1.134 29 R CA 1.999 58.061 56.100 -0.064 0.000 0.952 29 R CB -0.429 29.836 30.300 -0.058 0.000 0.850 29 R HN 0.945 nan 8.270 nan 0.000 0.433 30 E N 0.060 120.202 120.200 -0.096 0.000 2.058 30 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 30 E C 1.197 177.677 176.600 -0.200 0.000 0.997 30 E CA 1.846 58.176 56.400 -0.116 0.000 0.801 30 E CB -0.052 29.599 29.700 -0.081 0.000 0.746 30 E HN 0.386 nan 8.360 nan 0.000 0.450 31 D N -0.419 119.824 120.400 -0.263 0.000 2.144 31 D HA -0.086 4.553 4.640 -0.002 0.000 0.200 31 D C 1.833 177.649 176.300 -0.806 0.000 0.978 31 D CA 1.256 54.910 54.000 -0.577 0.000 0.833 31 D CB -0.623 39.881 40.800 -0.493 0.000 0.961 31 D HN 0.375 nan 8.370 nan 0.000 0.470 32 G N 0.703 109.276 108.800 -0.378 0.000 2.418 32 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.217 32 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.217 32 G C 1.545 176.376 174.900 -0.115 0.000 1.158 32 G CA 0.270 45.257 45.100 -0.189 0.000 0.771 32 G HN 0.160 nan 8.290 nan 0.000 0.545 33 L N 0.727 121.869 121.223 -0.135 0.000 2.083 33 L HA 0.039 4.378 4.340 -0.002 0.000 0.209 33 L C 2.640 179.505 176.870 -0.008 0.000 1.083 33 L CA 1.751 56.554 54.840 -0.062 0.000 0.752 33 L CB -0.732 41.270 42.059 -0.096 0.000 0.899 33 L HN 0.280 nan 8.230 nan 0.000 0.433 34 K N -1.528 118.805 120.400 -0.112 0.000 2.025 34 K HA -0.197 4.121 4.320 -0.002 0.000 0.207 34 K C 2.264 178.915 176.600 0.084 0.000 1.049 34 K CA 1.278 57.533 56.287 -0.053 0.000 0.933 34 K CB -0.179 32.239 32.500 -0.137 0.000 0.714 34 K HN 0.109 nan 8.250 nan 0.000 0.438 35 Y N -0.309 120.014 120.300 0.039 0.000 2.181 35 Y HA -0.233 4.316 4.550 -0.002 0.000 0.288 35 Y C 2.322 178.241 175.900 0.032 0.000 1.146 35 Y CA 0.951 59.065 58.100 0.024 0.000 1.164 35 Y CB -1.319 37.147 38.460 0.010 0.000 0.982 35 Y HN 0.220 nan 8.280 nan 0.000 0.515 36 Y N 1.056 121.423 120.300 0.112 0.000 2.145 36 Y HA -0.249 4.300 4.550 -0.002 0.000 0.286 36 Y C 2.857 178.777 175.900 0.035 0.000 1.145 36 Y CA 2.129 60.256 58.100 0.045 0.000 1.148 36 Y CB -0.395 38.066 38.460 0.001 0.000 0.981 36 Y HN -0.007 nan 8.280 nan 0.000 0.507 37 R N -0.159 120.392 120.500 0.085 0.000 2.081 37 R HA -0.198 4.141 4.340 -0.002 0.000 0.235 37 R C 2.194 178.477 176.300 -0.028 0.000 1.131 37 R CA 2.040 58.146 56.100 0.009 0.000 0.960 37 R CB -0.296 30.058 30.300 0.090 0.000 0.856 37 R HN 0.436 nan 8.270 nan 0.000 0.436 38 M N -0.254 119.384 119.600 0.063 0.000 2.086 38 M HA -0.194 4.285 4.480 -0.002 0.000 0.261 38 M C 2.425 178.725 176.300 -0.000 0.000 1.067 38 M CA 1.833 57.218 55.300 0.142 0.000 1.116 38 M CB -0.196 32.515 32.600 0.186 0.000 1.348 38 M HN 0.213 nan 8.290 nan 0.000 0.407 39 M N -0.583 118.971 119.600 -0.077 0.000 2.117 39 M HA -0.224 4.255 4.480 -0.002 0.000 0.262 39 M C 2.279 178.453 176.300 -0.210 0.000 1.065 39 M CA 1.589 56.804 55.300 -0.140 0.000 1.114 39 M CB -0.491 32.025 32.600 -0.140 0.000 1.361 39 M HN 0.214 nan 8.290 nan 0.000 0.408 40 Q N 0.227 119.835 119.800 -0.320 0.000 2.170 40 Q HA -0.112 4.227 4.340 -0.002 0.000 0.203 40 Q C 1.646 177.506 176.000 -0.234 0.000 0.976 40 Q CA 2.119 57.730 55.803 -0.321 0.000 0.858 40 Q CB -0.381 28.073 28.738 -0.473 0.000 0.907 40 Q HN 0.396 nan 8.270 nan 0.000 0.433 41 T N -0.532 113.871 114.554 -0.252 0.000 2.777 41 T HA -0.078 4.270 4.350 -0.002 0.000 0.266 41 T C 1.736 176.198 174.700 -0.396 0.000 1.040 41 T CA 1.291 63.183 62.100 -0.347 0.000 1.141 41 T CB -0.277 68.276 68.868 -0.524 0.000 0.868 41 T HN 0.103 nan 8.240 nan 0.000 0.444 42 V N 1.664 121.373 119.914 -0.342 0.000 2.343 42 V HA -0.157 3.962 4.120 -0.002 0.000 0.247 42 V C 2.646 178.647 176.094 -0.155 0.000 1.051 42 V CA 1.664 63.812 62.300 -0.253 0.000 1.036 42 V CB -0.556 31.166 31.823 -0.169 0.000 0.654 42 V HN 0.259 nan 8.190 nan 0.000 0.451 43 R N 0.676 121.098 120.500 -0.129 0.000 2.080 43 R HA -0.132 4.207 4.340 -0.002 0.000 0.236 43 R C 2.320 178.590 176.300 -0.050 0.000 1.137 43 R CA 1.652 57.715 56.100 -0.060 0.000 0.943 43 R CB -0.468 29.800 30.300 -0.052 0.000 0.846 43 R HN 0.285 nan 8.270 nan 0.000 0.431 44 R N 0.154 120.601 120.500 -0.088 0.000 2.115 44 R HA -0.071 4.268 4.340 -0.002 0.000 0.230 44 R C 2.214 178.472 176.300 -0.071 0.000 1.111 44 R CA 1.637 57.696 56.100 -0.069 0.000 0.976 44 R CB -0.874 29.376 30.300 -0.083 0.000 0.870 44 R HN 0.441 nan 8.270 nan 0.000 0.445 45 M N 0.896 120.427 119.600 -0.115 0.000 2.117 45 M HA -0.127 4.352 4.480 -0.002 0.000 0.262 45 M C 1.455 177.728 176.300 -0.045 0.000 1.065 45 M CA 1.685 56.922 55.300 -0.106 0.000 1.114 45 M CB 0.072 32.569 32.600 -0.172 0.000 1.361 45 M HN -0.099 nan 8.290 nan 0.000 0.408 46 E N 0.653 120.840 120.200 -0.022 0.000 2.072 46 E HA -0.139 4.209 4.350 -0.002 0.000 0.191 46 E C 2.110 178.707 176.600 -0.005 0.000 0.985 46 E CA 1.269 57.675 56.400 0.011 0.000 0.801 46 E CB -0.497 29.209 29.700 0.009 0.000 0.750 46 E HN 0.585 nan 8.360 nan 0.000 0.452 47 L N 0.832 122.068 121.223 0.021 0.000 2.093 47 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 47 L C 2.512 179.399 176.870 0.028 0.000 1.085 47 L CA 1.050 55.919 54.840 0.050 0.000 0.755 47 L CB -0.367 41.725 42.059 0.055 0.000 0.904 47 L HN 0.053 nan 8.230 nan 0.000 0.435 48 K N 0.928 121.333 120.400 0.007 0.000 2.057 48 K HA -0.104 4.215 4.320 -0.002 0.000 0.206 48 K C 2.024 178.633 176.600 0.015 0.000 1.050 48 K CA 1.627 57.917 56.287 0.006 0.000 0.935 48 K CB -0.404 32.089 32.500 -0.012 0.000 0.715 48 K HN 0.172 nan 8.250 nan 0.000 0.439 49 A N 0.715 123.540 122.820 0.009 0.000 1.908 49 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 49 A C 2.061 179.679 177.584 0.057 0.000 1.181 49 A CA 2.245 54.300 52.037 0.028 0.000 0.627 49 A CB -1.119 17.901 19.000 0.034 0.000 0.818 49 A HN 0.629 nan 8.150 nan 0.000 0.445 50 D N -1.112 119.299 120.400 0.018 0.000 2.092 50 D HA -0.252 4.386 4.640 -0.002 0.000 0.193 50 D C 2.142 178.497 176.300 0.091 0.000 0.994 50 D CA 1.773 55.790 54.000 0.027 0.000 0.828 50 D CB -0.209 40.610 40.800 0.031 0.000 0.963 50 D HN 0.608 nan 8.370 nan 0.000 0.450 51 Q N -0.239 119.603 119.800 0.070 0.000 2.061 51 Q HA -0.178 4.161 4.340 -0.002 0.000 0.204 51 Q C 2.386 178.423 176.000 0.062 0.000 0.984 51 Q CA 1.335 57.175 55.803 0.061 0.000 0.846 51 Q CB -0.205 28.556 28.738 0.040 0.000 0.902 51 Q HN 0.413 nan 8.270 nan 0.000 0.421 52 L N -0.376 120.881 121.223 0.057 0.000 2.083 52 L HA -0.199 4.140 4.340 -0.002 0.000 0.209 52 L C 2.433 179.328 176.870 0.042 0.000 1.083 52 L CA 1.290 56.152 54.840 0.036 0.000 0.752 52 L CB -0.590 41.485 42.059 0.026 0.000 0.899 52 L HN 0.346 nan 8.230 nan 0.000 0.433 53 Y N 1.156 121.447 120.300 -0.015 0.000 2.145 53 Y HA -0.247 4.302 4.550 -0.002 0.000 0.286 53 Y C 2.548 178.438 175.900 -0.018 0.000 1.145 53 Y CA 1.581 59.669 58.100 -0.019 0.000 1.148 53 Y CB -0.053 38.393 38.460 -0.023 0.000 0.981 53 Y HN -0.002 nan 8.280 nan 0.000 0.507 54 K N -0.239 120.279 120.400 0.196 0.000 2.209 54 K HA -0.207 4.112 4.320 -0.002 0.000 0.204 54 K C 1.718 178.326 176.600 0.015 0.000 1.048 54 K CA 1.613 57.970 56.287 0.117 0.000 0.940 54 K CB -0.190 32.370 32.500 0.100 0.000 0.729 54 K HN 0.499 nan 8.250 nan 0.000 0.451 55 Q N 0.352 120.146 119.800 -0.009 0.000 2.444 55 Q HA 0.025 4.363 4.340 -0.002 0.000 0.206 55 Q C -0.314 175.638 176.000 -0.081 0.000 0.948 55 Q CA 0.085 55.868 55.803 -0.034 0.000 0.946 55 Q CB 0.474 29.199 28.738 -0.022 0.000 1.027 55 Q HN 0.058 nan 8.270 nan 0.000 0.513 56 K N -1.194 119.116 120.400 -0.149 0.000 3.341 56 K HA -0.225 4.094 4.320 -0.002 0.000 0.305 56 K C 0.615 177.100 176.600 -0.191 0.000 1.270 56 K CA 0.807 56.961 56.287 -0.222 0.000 0.897 56 K CB -2.201 30.209 32.500 -0.150 0.000 1.264 56 K HN 0.377 nan 8.250 nan 0.000 0.468 57 I N 0.120 120.603 120.570 -0.146 0.000 2.617 57 I HA -0.015 4.154 4.170 -0.002 0.000 0.256 57 I C 1.201 177.252 176.117 -0.111 0.000 1.167 57 I CA 0.688 61.926 61.300 -0.102 0.000 1.469 57 I CB 0.109 38.073 38.000 -0.061 0.000 1.098 57 I HN 0.075 nan 8.210 nan 0.000 0.436 58 I N 0.885 121.359 120.570 -0.160 0.000 2.493 58 I HA 0.337 4.505 4.170 -0.002 0.000 0.298 58 I C 0.080 175.994 176.117 -0.337 0.000 0.998 58 I CA -0.521 60.709 61.300 -0.118 0.000 1.137 58 I CB 1.578 39.614 38.000 0.059 0.000 1.310 58 I HN 0.018 nan 8.210 nan 0.000 0.445 59 R N 2.505 122.903 120.500 -0.169 0.000 3.029 59 R HA 0.691 5.030 4.340 -0.002 0.000 0.239 59 R C 0.513 176.832 176.300 0.031 0.000 1.351 59 R CA -0.320 55.662 56.100 -0.197 0.000 1.052 59 R CB 1.048 31.276 30.300 -0.120 0.000 1.354 59 R HN 0.815 nan 8.270 nan 0.000 0.499 60 G N 0.935 109.732 108.800 -0.004 0.000 2.651 60 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.315 60 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.315 60 G C -0.344 174.528 174.900 -0.046 0.000 1.258 60 G CA 0.350 45.421 45.100 -0.048 0.000 1.002 60 G HN 0.388 nan 8.290 nan 0.000 0.551 61 F N 0.086 120.098 119.950 0.103 0.000 2.375 61 F HA 0.563 5.089 4.527 -0.002 0.000 0.333 61 F C 0.936 176.728 175.800 -0.013 0.000 1.104 61 F CA 0.439 58.419 58.000 -0.032 0.000 1.149 61 F CB 1.718 40.721 39.000 0.004 0.000 1.190 61 F HN 0.581 nan 8.300 nan 0.000 0.533 62 C N 3.340 122.601 119.300 -0.066 0.000 3.220 62 C HA 0.362 4.821 4.460 -0.002 0.000 0.352 62 C C -1.321 173.513 174.990 -0.260 0.000 1.031 62 C CA -0.665 58.336 59.018 -0.029 0.000 1.338 62 C CB -1.359 26.355 27.740 -0.045 0.000 1.763 62 C HN 0.838 nan 8.230 nan 0.000 0.548 63 H N 4.260 123.281 119.070 -0.081 0.000 2.594 63 H HA 0.559 5.114 4.556 -0.002 0.000 0.304 63 H C -0.016 175.155 175.328 -0.262 0.000 1.068 63 H CA 0.039 55.988 56.048 -0.165 0.000 1.308 63 H CB 0.758 30.484 29.762 -0.060 0.000 1.409 63 H HN 0.569 nan 8.280 nan 0.000 0.460 64 L N 2.857 124.000 121.223 -0.134 0.000 2.334 64 L HA 0.198 4.537 4.340 -0.002 0.000 0.277 64 L C 0.732 177.552 176.870 -0.084 0.000 1.075 64 L CA -0.727 54.014 54.840 -0.165 0.000 0.804 64 L CB 1.152 43.016 42.059 -0.325 0.000 1.174 64 L HN 0.855 nan 8.230 nan 0.000 0.438 65 C N -1.900 117.350 119.300 -0.083 0.000 2.884 65 C HA 0.171 4.630 4.460 -0.002 0.000 0.287 65 C C 0.607 175.564 174.990 -0.055 0.000 1.310 65 C CA -0.885 58.094 59.018 -0.065 0.000 1.725 65 C CB -1.430 26.256 27.740 -0.089 0.000 2.060 65 C HN 0.795 nan 8.230 nan 0.000 0.618 66 D N 0.994 121.402 120.400 0.013 0.000 2.458 66 D HA 0.378 5.017 4.640 -0.002 0.000 0.243 66 D C 1.238 177.457 176.300 -0.134 0.000 1.146 66 D CA 1.169 55.199 54.000 0.049 0.000 0.877 66 D CB 0.738 41.678 40.800 0.233 0.000 1.176 66 D HN 0.861 nan 8.370 nan 0.000 0.461 67 G N 2.816 111.445 108.800 -0.285 0.000 2.307 67 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.210 67 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.210 67 G C 0.699 175.396 174.900 -0.337 0.000 1.005 67 G CA 0.013 44.654 45.100 -0.765 0.000 0.634 67 G HN 0.531 nan 8.290 nan 0.000 0.496 68 Q N 0.091 119.764 119.800 -0.212 0.000 2.188 68 Q HA 0.334 4.673 4.340 -0.002 0.000 0.212 68 Q C 1.455 177.368 176.000 -0.146 0.000 0.846 68 Q CA 0.086 55.803 55.803 -0.143 0.000 0.989 68 Q CB 0.417 29.089 28.738 -0.110 0.000 1.114 68 Q HN 0.564 nan 8.270 nan 0.000 0.488 69 E N 1.094 121.208 120.200 -0.142 0.000 2.265 69 E HA -0.158 4.190 4.350 -0.002 0.000 0.196 69 E C 1.770 178.276 176.600 -0.156 0.000 0.996 69 E CA 1.135 57.442 56.400 -0.155 0.000 0.832 69 E CB -0.040 29.586 29.700 -0.123 0.000 0.756 69 E HN 0.398 nan 8.360 nan 0.000 0.491 70 A N -0.100 122.645 122.820 -0.125 0.000 2.121 70 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 70 A C 2.111 179.618 177.584 -0.130 0.000 1.154 70 A CA 0.908 52.873 52.037 -0.121 0.000 0.679 70 A CB -0.597 18.348 19.000 -0.091 0.000 0.795 70 A HN 0.375 nan 8.150 nan 0.000 0.458 71 C N -0.957 118.266 119.300 -0.128 0.000 2.543 71 C HA -0.121 4.338 4.460 -0.002 0.000 0.281 71 C C 3.055 177.958 174.990 -0.146 0.000 1.276 71 C CA 0.679 59.645 59.018 -0.086 0.000 1.700 71 C CB -1.402 26.322 27.740 -0.026 0.000 2.093 71 C HN 0.874 nan 8.230 nan 0.000 0.488 72 C N 0.360 119.404 119.300 -0.426 0.000 2.446 72 C HA -0.002 4.457 4.460 -0.002 0.000 0.277 72 C C 2.510 177.297 174.990 -0.340 0.000 1.275 72 C CA 0.887 59.440 59.018 -0.774 0.000 1.727 72 C CB -1.673 25.264 27.740 -1.337 0.000 2.010 72 C HN 0.417 nan 8.230 nan 0.000 0.486 73 V N 2.115 121.875 119.914 -0.255 0.000 2.379 73 V HA 0.076 4.195 4.120 -0.002 0.000 0.245 73 V C 3.041 178.997 176.094 -0.230 0.000 1.044 73 V CA 2.203 64.391 62.300 -0.188 0.000 1.036 73 V CB -1.574 30.161 31.823 -0.147 0.000 0.664 73 V HN 0.678 nan 8.190 nan 0.000 0.453 74 G N -0.087 108.580 108.800 -0.222 0.000 2.418 74 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.217 74 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.217 74 G C 1.510 176.332 174.900 -0.131 0.000 1.158 74 G CA 0.758 45.724 45.100 -0.224 0.000 0.771 74 G HN 0.355 nan 8.290 nan 0.000 0.545 75 L N 0.649 121.841 121.223 -0.051 0.000 2.046 75 L HA 0.030 4.368 4.340 -0.002 0.000 0.208 75 L C 2.652 179.537 176.870 0.025 0.000 1.077 75 L CA 1.926 56.786 54.840 0.033 0.000 0.747 75 L CB -0.780 41.376 42.059 0.162 0.000 0.896 75 L HN 0.309 nan 8.230 nan 0.000 0.432 76 E N -0.421 119.777 120.200 -0.003 0.000 2.077 76 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 76 E C 2.147 178.740 176.600 -0.011 0.000 0.989 76 E CA 1.307 57.705 56.400 -0.004 0.000 0.800 76 E CB -0.198 29.481 29.700 -0.035 0.000 0.746 76 E HN 0.391 nan 8.360 nan 0.000 0.452 77 A N -0.220 122.559 122.820 -0.068 0.000 2.070 77 A HA -0.002 4.317 4.320 -0.002 0.000 0.220 77 A C 2.155 179.742 177.584 0.005 0.000 1.159 77 A CA 1.458 53.468 52.037 -0.046 0.000 0.656 77 A CB -0.700 18.087 19.000 -0.354 0.000 0.800 77 A HN 0.352 nan 8.150 nan 0.000 0.453 78 G N -0.744 108.053 108.800 -0.004 0.000 3.126 78 G HA2 0.438 4.397 3.960 -0.002 0.000 0.224 78 G HA3 0.438 4.397 3.960 -0.002 0.000 0.224 78 G C 0.497 175.423 174.900 0.044 0.000 1.142 78 G CA 0.503 45.620 45.100 0.029 0.000 0.759 78 G HN 0.661 nan 8.290 nan 0.000 0.550 79 I N -3.542 117.051 120.570 0.039 0.000 3.294 79 I HA 0.581 4.750 4.170 -0.002 0.000 0.311 79 I C -1.050 175.085 176.117 0.029 0.000 1.111 79 I CA -1.567 59.757 61.300 0.040 0.000 0.976 79 I CB 1.752 39.780 38.000 0.046 0.000 1.260 79 I HN -0.212 nan 8.210 nan 0.000 0.474 80 N N 1.604 120.317 118.700 0.021 0.000 2.477 80 N HA 0.410 5.149 4.740 -0.002 0.000 0.284 80 N C -2.018 173.483 175.510 -0.015 0.000 1.182 80 N CA -1.503 51.551 53.050 0.007 0.000 0.949 80 N CB 1.157 39.648 38.487 0.008 0.000 1.204 80 N HN 0.503 nan 8.380 nan 0.000 0.526 81 P HA -0.124 nan 4.420 nan 0.000 0.223 81 P C 0.849 178.102 177.300 -0.078 0.000 1.151 81 P CA 1.297 64.370 63.100 -0.046 0.000 0.787 81 P CB -0.072 31.604 31.700 -0.040 0.000 0.788 82 T N -4.570 109.942 114.554 -0.070 0.000 3.113 82 T HA 0.042 4.391 4.350 -0.002 0.000 0.256 82 T C 0.663 175.240 174.700 -0.205 0.000 1.131 82 T CA -0.031 62.008 62.100 -0.102 0.000 1.074 82 T CB -0.410 68.440 68.868 -0.030 0.000 0.944 82 T HN -0.016 nan 8.240 nan 0.000 0.516 83 D N 1.275 121.582 120.400 -0.156 0.000 2.423 83 D HA 0.287 4.926 4.640 -0.002 0.000 0.255 83 D C 0.155 176.276 176.300 -0.298 0.000 1.174 83 D CA -0.213 53.715 54.000 -0.121 0.000 1.008 83 D CB 0.649 41.461 40.800 0.020 0.000 1.101 83 D HN 0.402 nan 8.370 nan 0.000 0.516 84 H N -0.299 118.849 119.070 0.130 0.000 2.621 84 H HA 0.647 5.202 4.556 -0.002 0.000 0.360 84 H C -0.600 174.840 175.328 0.186 0.000 1.163 84 H CA -0.737 55.441 56.048 0.216 0.000 1.194 84 H CB 2.657 32.581 29.762 0.269 0.000 1.649 84 H HN 0.175 nan 8.280 nan 0.000 0.532 85 L N 2.311 123.756 121.223 0.371 0.000 2.506 85 L HA 0.572 4.911 4.340 -0.002 0.000 0.257 85 L C -1.743 175.266 176.870 0.233 0.000 0.964 85 L CA -0.681 54.305 54.840 0.244 0.000 0.836 85 L CB 2.742 44.933 42.059 0.219 0.000 1.384 85 L HN 0.646 nan 8.230 nan 0.000 0.410 86 I N 2.385 122.982 120.570 0.044 0.000 2.752 86 I HA 0.593 4.762 4.170 -0.002 0.000 0.295 86 I C -1.163 174.852 176.117 -0.170 0.000 1.219 86 I CA 0.180 61.428 61.300 -0.087 0.000 1.030 86 I CB 2.537 40.510 38.000 -0.045 0.000 1.259 86 I HN 0.746 nan 8.210 nan 0.000 0.423 87 T N 3.602 118.019 114.554 -0.230 0.000 2.618 87 T HA 0.800 5.149 4.350 -0.002 0.000 0.286 87 T C -0.119 174.439 174.700 -0.236 0.000 1.027 87 T CA 0.377 62.321 62.100 -0.260 0.000 1.063 87 T CB 1.376 69.991 68.868 -0.421 0.000 1.440 87 T HN 0.755 nan 8.240 nan 0.000 0.505 88 A N -0.101 122.532 122.820 -0.312 0.000 3.293 88 A HA 0.516 4.835 4.320 -0.002 0.000 0.163 88 A C 1.020 178.335 177.584 -0.449 0.000 2.052 88 A CA 0.681 52.462 52.037 -0.425 0.000 1.062 88 A CB -0.922 17.649 19.000 -0.715 0.000 1.908 88 A HN 1.021 nan 8.150 nan 0.000 0.790 89 Y N -1.896 118.264 120.300 -0.234 0.000 2.510 89 Y HA 0.403 4.952 4.550 -0.002 0.000 0.273 89 Y C 1.373 177.124 175.900 -0.249 0.000 1.119 89 Y CA 0.282 58.208 58.100 -0.289 0.000 1.286 89 Y CB -0.188 37.981 38.460 -0.485 0.000 1.061 89 Y HN 0.301 nan 8.280 nan 0.000 0.542 90 R N 1.618 121.861 120.500 -0.428 0.000 4.138 90 R HA 0.494 4.833 4.340 -0.002 0.000 0.206 90 R C 0.227 176.476 176.300 -0.084 0.000 1.667 90 R CA 0.286 56.276 56.100 -0.183 0.000 1.481 90 R CB -0.409 29.792 30.300 -0.166 0.000 1.388 90 R HN 0.433 nan 8.270 nan 0.000 0.776 91 A N 0.635 123.444 122.820 -0.017 0.000 2.470 91 A HA 0.121 4.440 4.320 -0.002 0.000 0.251 91 A C 0.772 178.512 177.584 0.261 0.000 1.245 91 A CA -0.217 51.953 52.037 0.222 0.000 0.932 91 A CB -0.122 19.060 19.000 0.303 0.000 1.037 91 A HN 0.746 nan 8.150 nan 0.000 0.522 92 H N -0.301 118.827 119.070 0.096 0.000 2.352 92 H HA -0.160 4.395 4.556 -0.002 0.000 0.299 92 H C 2.390 177.715 175.328 -0.003 0.000 1.097 92 H CA 0.859 56.933 56.048 0.044 0.000 1.311 92 H CB 0.137 29.909 29.762 0.016 0.000 1.377 92 H HN 0.524 nan 8.280 nan 0.000 0.504 93 G N 0.562 109.393 108.800 0.050 0.000 2.421 93 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.216 93 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.216 93 G C 1.229 176.009 174.900 -0.200 0.000 1.171 93 G CA 0.834 45.862 45.100 -0.119 0.000 0.775 93 G HN 0.247 nan 8.290 nan 0.000 0.543 94 F N 1.441 121.328 119.950 -0.104 0.000 2.171 94 F HA -0.030 4.496 4.527 -0.002 0.000 0.300 94 F C 3.098 178.529 175.800 -0.615 0.000 1.090 94 F CA 1.595 59.419 58.000 -0.293 0.000 1.293 94 F CB -0.795 38.073 39.000 -0.221 0.000 1.013 94 F HN 0.033 nan 8.300 nan 0.000 0.486 95 T N 0.014 114.348 114.554 -0.366 0.000 2.788 95 T HA -0.241 4.108 4.350 -0.002 0.000 0.268 95 T C 1.765 176.348 174.700 -0.196 0.000 1.044 95 T CA 1.467 63.312 62.100 -0.424 0.000 1.139 95 T CB -0.640 68.197 68.868 -0.052 0.000 0.867 95 T HN 0.300 nan 8.240 nan 0.000 0.454 96 F N 2.190 122.021 119.950 -0.197 0.000 2.149 96 F HA -0.101 4.425 4.527 -0.002 0.000 0.294 96 F C 2.663 178.374 175.800 -0.150 0.000 1.095 96 F CA 1.555 59.468 58.000 -0.143 0.000 1.276 96 F CB -0.542 38.389 39.000 -0.114 0.000 1.023 96 F HN 0.179 nan 8.300 nan 0.000 0.480 97 T N -1.540 112.871 114.554 -0.239 0.000 2.881 97 T HA -0.134 4.215 4.350 -0.002 0.000 0.270 97 T C 1.948 176.475 174.700 -0.288 0.000 1.068 97 T CA 0.809 62.734 62.100 -0.292 0.000 1.131 97 T CB -0.473 68.294 68.868 -0.168 0.000 0.871 97 T HN 0.207 nan 8.240 nan 0.000 0.479 98 R N 1.030 121.358 120.500 -0.286 0.000 2.307 98 R HA 0.233 4.572 4.340 -0.002 0.000 0.199 98 R C 1.935 178.109 176.300 -0.208 0.000 1.000 98 R CA 0.819 56.784 56.100 -0.226 0.000 1.023 98 R CB -0.070 30.055 30.300 -0.291 0.000 0.908 98 R HN 0.703 nan 8.270 nan 0.000 0.473 99 G N -0.326 108.302 108.800 -0.287 0.000 2.367 99 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.181 99 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.181 99 G C -0.292 174.496 174.900 -0.187 0.000 1.000 99 G CA -0.675 44.284 45.100 -0.235 0.000 0.693 99 G HN 0.060 nan 8.290 nan 0.000 0.480 100 L N 2.728 123.863 121.223 -0.146 0.000 2.395 100 L HA 0.657 4.996 4.340 -0.002 0.000 0.269 100 L C 1.407 178.290 176.870 0.023 0.000 1.133 100 L CA 0.109 54.925 54.840 -0.040 0.000 0.812 100 L CB 1.404 43.472 42.059 0.015 0.000 1.125 100 L HN 0.486 nan 8.230 nan 0.000 0.452 101 S N 1.129 116.863 115.700 0.056 0.000 2.617 101 S HA 0.269 4.738 4.470 -0.002 0.000 0.269 101 S C 1.195 175.892 174.600 0.160 0.000 1.292 101 S CA -0.797 57.480 58.200 0.127 0.000 1.010 101 S CB 1.035 64.256 63.200 0.035 0.000 0.944 101 S HN 0.317 nan 8.310 nan 0.000 0.536 102 V N 1.692 121.699 119.914 0.156 0.000 2.490 102 V HA -0.157 3.962 4.120 -0.002 0.000 0.250 102 V C 2.841 178.953 176.094 0.031 0.000 1.061 102 V CA 2.254 64.576 62.300 0.038 0.000 1.064 102 V CB -1.195 30.591 31.823 -0.063 0.000 0.670 102 V HN 0.954 nan 8.190 nan 0.000 0.461 103 R N 0.375 120.886 120.500 0.018 0.000 2.083 103 R HA -0.197 4.142 4.340 -0.002 0.000 0.237 103 R C 2.280 178.636 176.300 0.092 0.000 1.137 103 R CA 2.045 58.155 56.100 0.016 0.000 0.951 103 R CB -0.202 29.990 30.300 -0.179 0.000 0.851 103 R HN 0.634 nan 8.270 nan 0.000 0.434 104 E N -0.108 120.127 120.200 0.059 0.000 2.152 104 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 104 E C 2.030 178.684 176.600 0.091 0.000 0.983 104 E CA 1.199 57.655 56.400 0.093 0.000 0.818 104 E CB -0.015 29.725 29.700 0.066 0.000 0.758 104 E HN 0.438 nan 8.360 nan 0.000 0.467 105 I N 0.990 121.599 120.570 0.065 0.000 2.193 105 I HA -0.249 3.920 4.170 -0.002 0.000 0.240 105 I C 2.350 178.463 176.117 -0.007 0.000 1.084 105 I CA 0.971 62.287 61.300 0.026 0.000 1.365 105 I CB -0.187 37.817 38.000 0.007 0.000 1.064 105 I HN 0.093 nan 8.210 nan 0.000 0.410 106 L N 0.629 121.856 121.223 0.006 0.000 2.083 106 L HA -0.178 4.161 4.340 -0.002 0.000 0.209 106 L C 2.768 179.661 176.870 0.038 0.000 1.083 106 L CA 1.224 56.066 54.840 0.003 0.000 0.752 106 L CB -0.705 41.368 42.059 0.023 0.000 0.899 106 L HN 0.253 nan 8.230 nan 0.000 0.433 107 A N -0.382 122.497 122.820 0.098 0.000 2.067 107 A HA -0.205 4.114 4.320 -0.002 0.000 0.219 107 A C 2.162 179.781 177.584 0.059 0.000 1.158 107 A CA 1.596 53.688 52.037 0.092 0.000 0.661 107 A CB -0.266 18.857 19.000 0.205 0.000 0.801 107 A HN 0.364 nan 8.150 nan 0.000 0.452 108 E N 0.217 120.455 120.200 0.063 0.000 2.076 108 E HA -0.005 4.344 4.350 -0.002 0.000 0.190 108 E C 1.787 178.416 176.600 0.049 0.000 0.979 108 E CA 0.806 57.246 56.400 0.065 0.000 0.807 108 E CB -0.385 29.365 29.700 0.083 0.000 0.761 108 E HN 0.562 nan 8.360 nan 0.000 0.454 109 L N 0.488 121.721 121.223 0.018 0.000 2.083 109 L HA -0.121 4.218 4.340 -0.002 0.000 0.209 109 L C 2.230 179.112 176.870 0.020 0.000 1.083 109 L CA 1.748 56.597 54.840 0.015 0.000 0.752 109 L CB -0.687 41.349 42.059 -0.039 0.000 0.899 109 L HN 0.303 nan 8.230 nan 0.000 0.433 110 T N -3.352 111.205 114.554 0.005 0.000 3.129 110 T HA 0.195 4.543 4.350 -0.002 0.000 0.251 110 T C 1.274 175.964 174.700 -0.016 0.000 1.117 110 T CA 0.301 62.393 62.100 -0.014 0.000 1.034 110 T CB 0.069 68.920 68.868 -0.029 0.000 0.968 110 T HN 0.450 nan 8.240 nan 0.000 0.526 111 G N 2.334 111.138 108.800 0.006 0.000 2.314 111 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.292 111 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.292 111 G C -0.098 174.795 174.900 -0.011 0.000 1.059 111 G CA -0.400 44.705 45.100 0.008 0.000 0.982 111 G HN 0.589 nan 8.290 nan 0.000 0.505 112 R N -0.555 119.937 120.500 -0.013 0.000 2.856 112 R HA 0.496 4.835 4.340 -0.002 0.000 0.258 112 R C 1.711 178.006 176.300 -0.009 0.000 1.066 112 R CA -0.538 55.539 56.100 -0.039 0.000 1.045 112 R CB 0.446 30.687 30.300 -0.098 0.000 1.178 112 R HN 0.448 nan 8.270 nan 0.000 0.499 113 K N -0.296 120.092 120.400 -0.021 0.000 2.103 113 K HA -0.077 4.242 4.320 -0.002 0.000 0.207 113 K C 1.495 178.129 176.600 0.058 0.000 1.048 113 K CA 1.921 58.215 56.287 0.011 0.000 0.930 113 K CB -0.342 32.157 32.500 -0.000 0.000 0.716 113 K HN 0.640 nan 8.250 nan 0.000 0.444 114 G N 1.312 110.160 108.800 0.079 0.000 2.848 114 G HA2 0.088 4.047 3.960 -0.002 0.000 0.208 114 G HA3 0.088 4.047 3.960 -0.002 0.000 0.208 114 G C 0.559 175.575 174.900 0.194 0.000 1.152 114 G CA 0.004 45.227 45.100 0.204 0.000 0.789 114 G HN 0.450 nan 8.290 nan 0.000 0.531 115 G N -0.516 108.359 108.800 0.125 0.000 2.554 115 G HA2 0.175 4.134 3.960 -0.002 0.000 0.238 115 G HA3 0.175 4.134 3.960 -0.002 0.000 0.238 115 G C 1.458 176.424 174.900 0.111 0.000 1.259 115 G CA 0.213 45.382 45.100 0.116 0.000 0.843 115 G HN 0.576 nan 8.290 nan 0.000 0.582 116 C N -0.023 119.344 119.300 0.112 0.000 2.419 116 C HA 0.266 4.725 4.460 -0.002 0.000 0.283 116 C C 2.311 177.373 174.990 0.119 0.000 1.373 116 C CA 0.709 59.794 59.018 0.111 0.000 1.781 116 C CB -1.081 26.733 27.740 0.123 0.000 1.886 116 C HN 0.813 nan 8.230 nan 0.000 0.520 117 A N -0.264 122.633 122.820 0.128 0.000 2.564 117 A HA 0.441 4.760 4.320 -0.002 0.000 0.279 117 A C 0.971 178.607 177.584 0.086 0.000 1.232 117 A CA -0.094 52.018 52.037 0.126 0.000 0.950 117 A CB -0.456 18.663 19.000 0.199 0.000 1.138 117 A HN 0.632 nan 8.150 nan 0.000 0.526 118 K N -1.645 118.801 120.400 0.078 0.000 3.209 118 K HA -0.230 4.089 4.320 -0.002 0.000 0.289 118 K C 0.915 177.550 176.600 0.057 0.000 1.191 118 K CA 0.639 56.966 56.287 0.067 0.000 0.851 118 K CB -2.203 30.339 32.500 0.069 0.000 1.242 118 K HN 1.665 nan 8.250 nan 0.000 0.480 119 G N 0.024 108.864 108.800 0.067 0.000 2.159 119 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.256 119 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.256 119 G C 0.792 175.729 174.900 0.061 0.000 0.977 119 G CA 0.691 45.824 45.100 0.054 0.000 0.652 119 G HN 0.216 nan 8.290 nan 0.000 0.531 120 K N 0.115 120.561 120.400 0.077 0.000 2.243 120 K HA 0.130 4.449 4.320 -0.002 0.000 0.201 120 K C 2.412 179.080 176.600 0.113 0.000 1.051 120 K CA 1.329 57.661 56.287 0.075 0.000 0.970 120 K CB -0.141 32.402 32.500 0.073 0.000 0.755 120 K HN 0.474 nan 8.250 nan 0.000 0.465 121 G N -0.010 108.892 108.800 0.170 0.000 2.720 121 G HA2 0.299 4.258 3.960 -0.002 0.000 0.204 121 G HA3 0.299 4.258 3.960 -0.002 0.000 0.204 121 G C 0.634 175.718 174.900 0.307 0.000 1.113 121 G CA 0.538 45.804 45.100 0.276 0.000 0.805 121 G HN 0.470 nan 8.290 nan 0.000 0.536 122 G N -0.153 108.772 108.800 0.209 0.000 2.632 122 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.224 122 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.224 122 G C 1.054 176.058 174.900 0.174 0.000 1.341 122 G CA 0.513 45.721 45.100 0.179 0.000 0.880 122 G HN 0.896 nan 8.290 nan 0.000 0.566 123 S N -0.720 115.095 115.700 0.191 0.000 2.374 123 S HA -0.139 4.330 4.470 -0.002 0.000 0.227 123 S C 2.520 177.244 174.600 0.208 0.000 1.037 123 S CA 2.624 60.980 58.200 0.261 0.000 1.024 123 S CB -0.371 63.046 63.200 0.362 0.000 0.861 123 S HN 0.520 nan 8.310 nan 0.000 0.456 124 M N 0.185 119.797 119.600 0.019 0.000 2.514 124 M HA 0.094 4.573 4.480 -0.002 0.000 0.258 124 M C -0.269 175.752 176.300 -0.465 0.000 1.119 124 M CA 0.573 55.728 55.300 -0.243 0.000 1.111 124 M CB 0.057 32.390 32.600 -0.445 0.000 1.390 124 M HN 0.212 nan 8.290 nan 0.000 0.475 125 H N 0.822 119.942 119.070 0.085 0.000 2.736 125 H HA 0.550 5.105 4.556 -0.002 0.000 0.271 125 H C -0.897 174.415 175.328 -0.028 0.000 1.184 125 H CA -0.036 56.008 56.048 -0.007 0.000 1.378 125 H CB 0.333 30.195 29.762 0.167 0.000 1.428 125 H HN 0.212 nan 8.280 nan 0.000 0.500 126 M N 2.698 122.186 119.600 -0.187 0.000 2.393 126 M HA 0.385 4.863 4.480 -0.002 0.000 0.299 126 M C -1.456 174.693 176.300 -0.251 0.000 1.103 126 M CA -0.738 54.558 55.300 -0.006 0.000 0.910 126 M CB 2.523 35.222 32.600 0.165 0.000 1.659 126 M HN 0.264 nan 8.290 nan 0.000 0.445 127 Y N 0.439 120.852 120.300 0.189 0.000 2.570 127 Y HA 0.928 5.477 4.550 -0.002 0.000 0.345 127 Y C -0.101 175.913 175.900 0.190 0.000 1.014 127 Y CA -1.003 57.179 58.100 0.136 0.000 1.063 127 Y CB 1.965 40.427 38.460 0.004 0.000 1.272 127 Y HN 0.777 nan 8.280 nan 0.000 0.477 128 A N 0.747 123.768 122.820 0.335 0.000 2.568 128 A HA 0.680 4.999 4.320 -0.002 0.000 0.291 128 A C -1.460 176.162 177.584 0.064 0.000 1.159 128 A CA -1.157 50.991 52.037 0.185 0.000 0.679 128 A CB 1.146 20.244 19.000 0.164 0.000 1.285 128 A HN 0.526 nan 8.150 nan 0.000 0.428 129 K N 1.375 121.785 120.400 0.017 0.000 2.430 129 K HA 0.113 4.432 4.320 -0.002 0.000 0.280 129 K C 0.335 176.898 176.600 -0.061 0.000 1.063 129 K CA 1.574 57.843 56.287 -0.030 0.000 1.071 129 K CB -1.227 31.258 32.500 -0.024 0.000 0.899 129 K HN 0.673 nan 8.250 nan 0.000 0.473 130 N N 2.157 120.768 118.700 -0.150 0.000 2.714 130 N HA -0.288 4.451 4.740 -0.002 0.000 0.250 130 N C -1.181 174.236 175.510 -0.155 0.000 1.117 130 N CA 0.735 53.689 53.050 -0.159 0.000 0.719 130 N CB -1.097 37.302 38.487 -0.148 0.000 1.081 130 N HN 0.470 nan 8.380 nan 0.000 0.557 131 F N 0.503 120.151 119.950 -0.504 0.000 2.553 131 F HA 0.342 4.868 4.527 -0.002 0.000 0.335 131 F C -0.521 175.056 175.800 -0.372 0.000 1.148 131 F CA -0.838 56.996 58.000 -0.276 0.000 0.963 131 F CB 0.776 39.712 39.000 -0.108 0.000 1.217 131 F HN -0.058 nan 8.300 nan 0.000 0.441 132 Y N 4.968 124.982 120.300 -0.477 0.000 2.811 132 Y HA 0.516 5.065 4.550 -0.002 0.000 0.330 132 Y C 0.969 176.523 175.900 -0.576 0.000 1.081 132 Y CA -0.051 57.864 58.100 -0.308 0.000 1.408 132 Y CB 0.056 38.454 38.460 -0.104 0.000 1.235 132 Y HN 0.883 nan 8.280 nan 0.000 0.529 133 G N -0.578 107.483 108.800 -1.232 0.000 2.712 133 G HA2 0.272 4.231 3.960 -0.002 0.000 0.683 133 G HA3 0.272 4.231 3.960 -0.002 0.000 0.683 133 G C 0.051 174.537 174.900 -0.690 0.000 1.320 133 G CA -0.360 44.149 45.100 -0.984 0.000 0.847 133 G HN 1.113 nan 8.290 nan 0.000 0.553 134 G N -0.531 108.089 108.800 -0.300 0.000 2.638 134 G HA2 0.048 4.007 3.960 -0.002 0.000 0.269 134 G HA3 0.048 4.007 3.960 -0.002 0.000 0.269 134 G C -0.351 174.434 174.900 -0.191 0.000 1.141 134 G CA 0.551 45.501 45.100 -0.251 0.000 1.081 134 G HN 1.386 nan 8.290 nan 0.000 0.527 135 N N -0.365 118.265 118.700 -0.118 0.000 2.295 135 N HA 0.556 5.295 4.740 -0.002 0.000 0.293 135 N C 1.074 176.603 175.510 0.033 0.000 1.040 135 N CA -0.077 52.974 53.050 0.001 0.000 0.840 135 N CB 1.925 40.400 38.487 -0.019 0.000 1.468 135 N HN 0.374 nan 8.380 nan 0.000 0.478 136 G N 0.913 109.777 108.800 0.107 0.000 2.744 136 G HA2 0.070 4.028 3.960 -0.002 0.000 0.211 136 G HA3 0.070 4.028 3.960 -0.002 0.000 0.211 136 G C 0.507 175.446 174.900 0.065 0.000 1.146 136 G CA 0.278 45.423 45.100 0.075 0.000 0.787 136 G HN 0.450 nan 8.290 nan 0.000 0.534 137 I N 2.389 123.004 120.570 0.075 0.000 2.304 137 I HA 0.204 4.373 4.170 -0.002 0.000 0.291 137 I C 0.358 176.506 176.117 0.052 0.000 1.018 137 I CA -1.385 59.944 61.300 0.049 0.000 1.260 137 I CB 0.926 38.951 38.000 0.042 0.000 1.390 137 I HN -0.291 nan 8.210 nan 0.000 0.475 138 V N 7.215 127.167 119.914 0.064 0.000 2.583 138 V HA 0.141 4.260 4.120 -0.002 0.000 0.302 138 V C 1.513 177.619 176.094 0.020 0.000 1.033 138 V CA 1.657 63.998 62.300 0.068 0.000 1.194 138 V CB -0.062 31.806 31.823 0.074 0.000 0.879 138 V HN 1.154 nan 8.190 nan 0.000 0.482 139 G N 4.309 113.108 108.800 -0.001 0.000 2.284 139 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.247 139 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.247 139 G C 1.081 175.946 174.900 -0.058 0.000 1.012 139 G CA 0.578 45.645 45.100 -0.055 0.000 0.618 139 G HN 1.401 nan 8.290 nan 0.000 0.521 140 A N 0.681 123.486 122.820 -0.024 0.000 2.024 140 A HA -0.020 4.299 4.320 -0.002 0.000 0.220 140 A C 2.254 179.824 177.584 -0.024 0.000 1.164 140 A CA 2.474 54.500 52.037 -0.018 0.000 0.643 140 A CB -0.366 18.638 19.000 0.006 0.000 0.806 140 A HN 1.069 nan 8.150 nan 0.000 0.451 141 Q N 0.104 119.887 119.800 -0.029 0.000 2.436 141 Q HA -0.033 4.306 4.340 -0.002 0.000 0.209 141 Q C 1.648 177.628 176.000 -0.032 0.000 0.965 141 Q CA 1.610 57.392 55.803 -0.036 0.000 0.910 141 Q CB -0.848 27.857 28.738 -0.054 0.000 0.980 141 Q HN 0.387 nan 8.270 nan 0.000 0.491 142 V N 1.941 121.834 119.914 -0.035 0.000 2.307 142 V HA -0.129 3.990 4.120 -0.002 0.000 0.245 142 V C -0.519 175.585 176.094 0.017 0.000 1.045 142 V CA 1.770 64.066 62.300 -0.007 0.000 1.024 142 V CB -1.556 30.192 31.823 -0.126 0.000 0.651 142 V HN 0.279 nan 8.190 nan 0.000 0.449 143 P HA -0.081 nan 4.420 nan 0.000 0.218 143 P C 1.913 179.208 177.300 -0.010 0.000 1.149 143 P CA 1.230 64.334 63.100 0.006 0.000 0.817 143 P CB -0.035 31.659 31.700 -0.009 0.000 0.785 144 L N -1.214 119.987 121.223 -0.036 0.000 2.046 144 L HA -0.110 4.228 4.340 -0.002 0.000 0.208 144 L C 2.622 179.418 176.870 -0.122 0.000 1.077 144 L CA 1.935 56.730 54.840 -0.075 0.000 0.747 144 L CB -1.710 40.307 42.059 -0.071 0.000 0.896 144 L HN 0.084 nan 8.230 nan 0.000 0.432 145 G N -0.342 108.396 108.800 -0.104 0.000 2.422 145 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.218 145 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.218 145 G C 1.774 176.589 174.900 -0.142 0.000 1.146 145 G CA 0.797 45.814 45.100 -0.138 0.000 0.769 145 G HN 0.467 nan 8.290 nan 0.000 0.547 146 A N 0.752 123.524 122.820 -0.081 0.000 1.972 146 A HA 0.178 4.497 4.320 -0.002 0.000 0.219 146 A C 2.649 180.228 177.584 -0.009 0.000 1.169 146 A CA 2.006 54.027 52.037 -0.026 0.000 0.635 146 A CB -0.836 18.226 19.000 0.103 0.000 0.810 146 A HN 0.497 nan 8.150 nan 0.000 0.446 147 G N -0.153 108.622 108.800 -0.041 0.000 2.403 147 G HA2 -0.093 3.865 3.960 -0.002 0.000 0.216 147 G HA3 -0.093 3.865 3.960 -0.002 0.000 0.216 147 G C 1.474 176.286 174.900 -0.147 0.000 1.154 147 G CA 0.980 46.042 45.100 -0.063 0.000 0.784 147 G HN 0.480 nan 8.290 nan 0.000 0.538 148 I N 1.284 121.718 120.570 -0.228 0.000 2.315 148 I HA -0.102 4.066 4.170 -0.002 0.000 0.248 148 I C 3.212 179.174 176.117 -0.259 0.000 1.117 148 I CA 0.828 61.920 61.300 -0.346 0.000 1.404 148 I CB -0.100 37.599 38.000 -0.501 0.000 1.071 148 I HN 0.225 nan 8.210 nan 0.000 0.419 149 A N 0.796 123.520 122.820 -0.160 0.000 1.930 149 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 149 A C 2.249 179.811 177.584 -0.036 0.000 1.175 149 A CA 1.345 53.329 52.037 -0.087 0.000 0.627 149 A CB -0.716 18.247 19.000 -0.062 0.000 0.815 149 A HN 0.383 nan 8.150 nan 0.000 0.443 150 L N -0.136 121.078 121.223 -0.016 0.000 2.046 150 L HA -0.076 4.262 4.340 -0.002 0.000 0.208 150 L C 2.586 179.458 176.870 0.003 0.000 1.077 150 L CA 2.216 57.070 54.840 0.024 0.000 0.747 150 L CB -0.743 41.331 42.059 0.026 0.000 0.896 150 L HN 0.327 nan 8.230 nan 0.000 0.432 151 A N -1.374 121.398 122.820 -0.081 0.000 1.933 151 A HA -0.211 4.108 4.320 -0.002 0.000 0.218 151 A C 2.382 179.951 177.584 -0.024 0.000 1.175 151 A CA 1.686 53.666 52.037 -0.097 0.000 0.628 151 A CB -1.441 17.448 19.000 -0.186 0.000 0.814 151 A HN 0.639 nan 8.150 nan 0.000 0.444 152 C N -0.659 118.605 119.300 -0.061 0.000 2.432 152 C HA -0.084 4.374 4.460 -0.002 0.000 0.277 152 C C 2.697 177.714 174.990 0.045 0.000 1.249 152 C CA 1.380 60.393 59.018 -0.007 0.000 1.725 152 C CB -0.966 26.770 27.740 -0.007 0.000 2.028 152 C HN 0.729 nan 8.230 nan 0.000 0.477 153 K N -0.449 119.981 120.400 0.049 0.000 2.026 153 K HA -0.203 4.116 4.320 -0.002 0.000 0.208 153 K C 2.101 178.742 176.600 0.069 0.000 1.048 153 K CA 1.580 57.899 56.287 0.053 0.000 0.929 153 K CB -0.465 32.068 32.500 0.054 0.000 0.713 153 K HN 0.560 nan 8.250 nan 0.000 0.439 154 Y N 1.887 122.159 120.300 -0.047 0.000 2.165 154 Y HA -0.203 4.346 4.550 -0.002 0.000 0.286 154 Y C 1.554 177.431 175.900 -0.039 0.000 1.155 154 Y CA 1.912 59.979 58.100 -0.056 0.000 1.164 154 Y CB -0.034 38.383 38.460 -0.071 0.000 0.978 154 Y HN 0.217 nan 8.280 nan 0.000 0.513 155 N N -0.187 118.643 118.700 0.216 0.000 2.398 155 N HA 0.074 4.813 4.740 -0.002 0.000 0.188 155 N C 0.932 176.479 175.510 0.063 0.000 1.122 155 N CA 0.954 54.086 53.050 0.137 0.000 0.866 155 N CB -0.119 38.439 38.487 0.119 0.000 0.970 155 N HN 0.411 nan 8.380 nan 0.000 0.462 156 G N 1.968 110.794 108.800 0.044 0.000 2.366 156 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.299 156 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.299 156 G C 0.948 175.869 174.900 0.034 0.000 1.020 156 G CA 0.327 45.441 45.100 0.023 0.000 1.026 156 G HN 0.224 nan 8.290 nan 0.000 0.512 157 K N 0.029 120.460 120.400 0.052 0.000 2.356 157 K HA 0.130 4.449 4.320 -0.002 0.000 0.195 157 K C 1.115 177.749 176.600 0.057 0.000 1.037 157 K CA 0.681 57.005 56.287 0.061 0.000 1.014 157 K CB 0.273 32.828 32.500 0.091 0.000 0.815 157 K HN 0.634 nan 8.250 nan 0.000 0.507 158 D N 1.150 121.581 120.400 0.052 0.000 3.051 158 D HA -0.141 4.498 4.640 -0.002 0.000 0.218 158 D C -0.947 175.391 176.300 0.063 0.000 1.129 158 D CA 0.716 54.743 54.000 0.045 0.000 0.868 158 D CB -0.941 39.878 40.800 0.032 0.000 1.100 158 D HN 0.330 nan 8.370 nan 0.000 0.429 159 E N -0.752 119.504 120.200 0.093 0.000 2.232 159 E HA 0.671 5.020 4.350 -0.002 0.000 0.264 159 E C 0.277 176.959 176.600 0.137 0.000 0.973 159 E CA -0.708 55.773 56.400 0.134 0.000 0.849 159 E CB 2.055 31.892 29.700 0.228 0.000 1.198 159 E HN 0.173 nan 8.360 nan 0.000 0.407 160 V N -2.303 117.705 119.914 0.158 0.000 3.126 160 V HA 0.692 4.811 4.120 -0.002 0.000 0.314 160 V C -1.025 175.167 176.094 0.163 0.000 1.138 160 V CA -0.927 61.446 62.300 0.121 0.000 1.034 160 V CB 1.796 33.670 31.823 0.085 0.000 1.075 160 V HN 0.859 nan 8.190 nan 0.000 0.442 161 C N 2.793 122.141 119.300 0.080 0.000 2.431 161 C HA 0.795 5.254 4.460 -0.002 0.000 0.321 161 C C -0.840 174.153 174.990 0.004 0.000 1.202 161 C CA -0.379 58.683 59.018 0.073 0.000 1.398 161 C CB 0.093 27.825 27.740 -0.013 0.000 2.047 161 C HN 0.885 nan 8.230 nan 0.000 0.465 162 L N 5.431 126.675 121.223 0.035 0.000 2.276 162 L HA 0.489 4.828 4.340 -0.002 0.000 0.286 162 L C 0.674 177.521 176.870 -0.038 0.000 1.061 162 L CA 0.755 55.593 54.840 -0.004 0.000 0.807 162 L CB 1.487 43.562 42.059 0.027 0.000 1.177 162 L HN 0.711 nan 8.230 nan 0.000 0.429 163 T N 4.772 119.287 114.554 -0.065 0.000 2.842 163 T HA 0.601 4.949 4.350 -0.002 0.000 0.308 163 T C -0.299 174.443 174.700 0.069 0.000 1.041 163 T CA -0.452 61.628 62.100 -0.033 0.000 0.964 163 T CB 0.544 69.356 68.868 -0.093 0.000 0.972 163 T HN 0.057 nan 8.240 nan 0.000 0.460 164 L N 4.416 125.629 121.223 -0.017 0.000 2.325 164 L HA 0.705 5.044 4.340 -0.002 0.000 0.279 164 L C -0.430 176.467 176.870 0.045 0.000 1.054 164 L CA -0.761 54.044 54.840 -0.057 0.000 0.804 164 L CB 0.461 42.376 42.059 -0.241 0.000 1.200 164 L HN 0.677 nan 8.230 nan 0.000 0.436 165 Y N -0.624 119.618 120.300 -0.097 0.000 2.581 165 Y HA 0.840 5.389 4.550 -0.002 0.000 0.337 165 Y C 0.006 175.834 175.900 -0.120 0.000 1.108 165 Y CA -1.509 56.524 58.100 -0.113 0.000 1.033 165 Y CB 0.753 39.169 38.460 -0.073 0.000 1.318 165 Y HN 0.635 nan 8.280 nan 0.000 0.459 166 G N 0.521 109.287 108.800 -0.056 0.000 2.557 166 G HA2 0.236 4.195 3.960 -0.002 0.000 0.292 166 G HA3 0.236 4.195 3.960 -0.002 0.000 0.292 166 G C 0.262 175.082 174.900 -0.133 0.000 1.237 166 G CA -0.181 44.833 45.100 -0.143 0.000 0.978 166 G HN 0.911 nan 8.290 nan 0.000 0.498 167 D N -0.489 119.744 120.400 -0.279 0.000 2.144 167 D HA -0.122 4.517 4.640 -0.002 0.000 0.199 167 D C 2.175 178.421 176.300 -0.089 0.000 0.984 167 D CA 1.297 55.017 54.000 -0.466 0.000 0.834 167 D CB -0.543 39.877 40.800 -0.633 0.000 0.955 167 D HN 0.476 nan 8.370 nan 0.000 0.465 168 G N 1.232 110.017 108.800 -0.025 0.000 2.418 168 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.217 168 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.217 168 G C 1.860 176.810 174.900 0.084 0.000 1.158 168 G CA 1.287 46.413 45.100 0.042 0.000 0.771 168 G HN 0.478 nan 8.290 nan 0.000 0.545 169 A N 0.996 123.875 122.820 0.099 0.000 2.067 169 A HA 0.385 4.703 4.320 -0.002 0.000 0.219 169 A C 2.683 180.340 177.584 0.123 0.000 1.158 169 A CA 1.735 53.839 52.037 0.111 0.000 0.661 169 A CB -0.517 18.562 19.000 0.132 0.000 0.801 169 A HN 0.766 nan 8.150 nan 0.000 0.452 170 A N 0.303 123.271 122.820 0.246 0.000 2.131 170 A HA -0.151 4.168 4.320 -0.002 0.000 0.220 170 A C 1.483 179.209 177.584 0.237 0.000 1.158 170 A CA 1.432 53.639 52.037 0.284 0.000 0.665 170 A CB -0.442 18.891 19.000 0.554 0.000 0.795 170 A HN 0.542 nan 8.150 nan 0.000 0.460 171 N N 0.248 119.080 118.700 0.219 0.000 2.268 171 N HA 0.025 4.764 4.740 -0.002 0.000 0.204 171 N C -0.195 175.414 175.510 0.165 0.000 1.124 171 N CA 0.133 53.317 53.050 0.225 0.000 0.838 171 N CB 0.223 38.793 38.487 0.139 0.000 0.994 171 N HN 0.462 nan 8.380 nan 0.000 0.489 172 Q N 0.022 119.887 119.800 0.109 0.000 2.296 172 Q HA 0.173 4.512 4.340 -0.002 0.000 0.262 172 Q C 1.270 177.329 176.000 0.099 0.000 0.981 172 Q CA -0.145 55.685 55.803 0.045 0.000 0.905 172 Q CB 1.367 30.083 28.738 -0.036 0.000 1.186 172 Q HN 0.255 nan 8.270 nan 0.000 0.399 173 G N 3.053 111.895 108.800 0.070 0.000 2.440 173 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.218 173 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.218 173 G C 1.124 176.061 174.900 0.061 0.000 1.154 173 G CA 1.055 46.207 45.100 0.087 0.000 0.767 173 G HN 0.759 nan 8.290 nan 0.000 0.552 174 Q N -0.065 119.719 119.800 -0.027 0.000 2.291 174 Q HA 0.018 4.356 4.340 -0.002 0.000 0.206 174 Q C 2.347 178.220 176.000 -0.211 0.000 0.976 174 Q CA 0.966 56.720 55.803 -0.082 0.000 0.875 174 Q CB -0.407 28.288 28.738 -0.071 0.000 0.927 174 Q HN 0.526 nan 8.270 nan 0.000 0.450 175 I N 0.008 120.365 120.570 -0.355 0.000 2.315 175 I HA -0.195 3.974 4.170 -0.002 0.000 0.248 175 I C 1.599 176.995 176.117 -1.202 0.000 1.117 175 I CA 1.091 61.896 61.300 -0.826 0.000 1.404 175 I CB -0.210 37.139 38.000 -1.084 0.000 1.071 175 I HN 0.122 nan 8.210 nan 0.000 0.419 176 F N 1.166 120.728 119.950 -0.647 0.000 2.259 176 F HA -0.119 4.407 4.527 -0.002 0.000 0.298 176 F C 2.480 178.159 175.800 -0.202 0.000 1.088 176 F CA 1.045 58.799 58.000 -0.410 0.000 1.358 176 F CB -0.475 38.439 39.000 -0.143 0.000 1.040 176 F HN 0.046 nan 8.300 nan 0.000 0.505 177 E N 0.240 120.421 120.200 -0.032 0.000 2.106 177 E HA -0.175 4.174 4.350 -0.002 0.000 0.192 177 E C 2.426 178.993 176.600 -0.055 0.000 0.984 177 E CA 1.002 57.392 56.400 -0.017 0.000 0.806 177 E CB -0.322 29.363 29.700 -0.024 0.000 0.750 177 E HN 0.387 nan 8.360 nan 0.000 0.458 178 A N 0.836 123.571 122.820 -0.142 0.000 1.898 178 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 178 A C 1.808 179.411 177.584 0.033 0.000 1.181 178 A CA 1.034 53.041 52.037 -0.052 0.000 0.620 178 A CB -0.647 18.327 19.000 -0.043 0.000 0.819 178 A HN 0.193 nan 8.150 nan 0.000 0.442 179 Y N 0.360 120.521 120.300 -0.231 0.000 2.097 179 Y HA -0.249 4.300 4.550 -0.002 0.000 0.282 179 Y C 2.423 178.418 175.900 0.158 0.000 1.152 179 Y CA 1.216 59.166 58.100 -0.250 0.000 1.136 179 Y CB -1.250 36.965 38.460 -0.407 0.000 0.975 179 Y HN 0.504 nan 8.280 nan 0.000 0.498 180 N N -0.044 118.877 118.700 0.367 0.000 2.043 180 N HA -0.203 4.536 4.740 -0.002 0.000 0.193 180 N C 1.763 177.208 175.510 -0.108 0.000 1.037 180 N CA 1.945 55.099 53.050 0.172 0.000 0.851 180 N CB -0.368 38.157 38.487 0.063 0.000 1.027 180 N HN 0.286 nan 8.380 nan 0.000 0.422 181 M N -0.503 118.975 119.600 -0.204 0.000 2.175 181 M HA -0.054 4.425 4.480 -0.002 0.000 0.264 181 M C 2.158 178.239 176.300 -0.366 0.000 1.063 181 M CA 1.461 56.409 55.300 -0.586 0.000 1.119 181 M CB -0.276 31.950 32.600 -0.624 0.000 1.377 181 M HN 0.315 nan 8.290 nan 0.000 0.415 182 A N 0.322 123.165 122.820 0.037 0.000 1.933 182 A HA -0.058 4.261 4.320 -0.002 0.000 0.218 182 A C 2.320 180.022 177.584 0.198 0.000 1.175 182 A CA 1.934 54.106 52.037 0.226 0.000 0.628 182 A CB -0.790 18.500 19.000 0.485 0.000 0.814 182 A HN 0.504 nan 8.150 nan 0.000 0.444 183 A N -0.912 122.014 122.820 0.177 0.000 1.930 183 A HA 0.119 4.438 4.320 -0.002 0.000 0.215 183 A C 2.064 179.655 177.584 0.013 0.000 1.176 183 A CA 1.421 53.552 52.037 0.157 0.000 0.632 183 A CB -0.503 18.646 19.000 0.248 0.000 0.819 183 A HN 0.523 nan 8.150 nan 0.000 0.445 184 L N -1.391 119.739 121.223 -0.155 0.000 2.046 184 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 184 L C 1.561 178.413 176.870 -0.029 0.000 1.077 184 L CA 1.595 56.291 54.840 -0.241 0.000 0.747 184 L CB -0.408 41.309 42.059 -0.569 0.000 0.896 184 L HN 0.631 nan 8.230 nan 0.000 0.432 185 W N 0.070 121.402 121.300 0.055 0.000 3.239 185 W HA 0.265 4.924 4.660 -0.002 0.000 0.368 185 W C 0.458 177.009 176.519 0.053 0.000 1.154 185 W CA -0.651 56.723 57.345 0.047 0.000 1.860 185 W CB -0.907 28.582 29.460 0.049 0.000 1.094 185 W HN 0.103 nan 8.180 nan 0.000 0.643 186 K N 0.916 121.457 120.400 0.236 0.000 3.451 186 K HA -0.212 4.107 4.320 -0.002 0.000 0.273 186 K C 0.001 176.706 176.600 0.175 0.000 0.944 186 K CA 0.328 56.721 56.287 0.177 0.000 0.734 186 K CB -1.874 30.699 32.500 0.121 0.000 1.437 186 K HN 0.166 nan 8.250 nan 0.000 0.454 187 L N 1.556 122.903 121.223 0.206 0.000 2.397 187 L HA 0.169 4.508 4.340 -0.002 0.000 0.271 187 L C -1.095 175.843 176.870 0.113 0.000 1.148 187 L CA -1.850 53.087 54.840 0.162 0.000 0.825 187 L CB 0.219 42.386 42.059 0.181 0.000 1.117 187 L HN 0.027 nan 8.230 nan 0.000 0.456 188 P HA 0.021 nan 4.420 nan 0.000 0.226 188 P C -0.464 176.847 177.300 0.018 0.000 1.783 188 P CA -0.115 63.022 63.100 0.063 0.000 0.980 188 P CB -0.100 31.633 31.700 0.054 0.000 1.967 189 C N 3.170 122.455 119.300 -0.026 0.000 2.303 189 C HA 0.510 4.969 4.460 -0.002 0.000 0.326 189 C C 0.220 175.068 174.990 -0.236 0.000 1.285 189 C CA -0.852 58.042 59.018 -0.206 0.000 1.675 189 C CB -0.555 26.938 27.740 -0.412 0.000 2.289 189 C HN 0.323 nan 8.230 nan 0.000 0.512 190 I N 6.945 127.398 120.570 -0.196 0.000 2.307 190 I HA 0.283 4.452 4.170 -0.002 0.000 0.287 190 I C -0.593 175.466 176.117 -0.097 0.000 1.054 190 I CA -0.082 61.175 61.300 -0.072 0.000 1.218 190 I CB 0.288 38.296 38.000 0.014 0.000 1.398 190 I HN 0.513 nan 8.210 nan 0.000 0.475 191 F N 6.949 126.982 119.950 0.138 0.000 2.467 191 F HA 0.359 4.885 4.527 -0.002 0.000 0.362 191 F C 0.481 176.371 175.800 0.149 0.000 1.090 191 F CA -0.041 58.095 58.000 0.226 0.000 1.202 191 F CB 0.436 39.642 39.000 0.344 0.000 1.113 191 F HN 0.234 nan 8.300 nan 0.000 0.541 192 I N 3.942 124.640 120.570 0.214 0.000 2.418 192 I HA 0.212 4.380 4.170 -0.002 0.000 0.287 192 I C -0.935 174.905 176.117 -0.462 0.000 1.008 192 I CA -0.604 60.665 61.300 -0.052 0.000 1.104 192 I CB 1.679 39.649 38.000 -0.050 0.000 1.264 192 I HN 0.538 nan 8.210 nan 0.000 0.438 193 C N 6.867 125.845 119.300 -0.536 0.000 2.239 193 C HA 0.321 4.780 4.460 -0.002 0.000 0.325 193 C C 0.406 175.135 174.990 -0.436 0.000 1.231 193 C CA -0.399 58.117 59.018 -0.836 0.000 1.652 193 C CB -0.384 26.988 27.740 -0.614 0.000 2.284 193 C HN 0.722 nan 8.230 nan 0.000 0.499 194 E N 4.214 124.179 120.200 -0.391 0.000 2.070 194 E HA 0.069 4.417 4.350 -0.002 0.000 0.282 194 E C -0.336 176.108 176.600 -0.260 0.000 1.104 194 E CA 0.080 56.339 56.400 -0.234 0.000 0.876 194 E CB 0.429 30.034 29.700 -0.159 0.000 1.055 194 E HN 0.601 nan 8.360 nan 0.000 0.401 195 N N 3.386 121.943 118.700 -0.238 0.000 2.589 195 N HA 0.022 4.761 4.740 -0.002 0.000 0.232 195 N C -0.416 175.001 175.510 -0.155 0.000 1.015 195 N CA -0.530 52.360 53.050 -0.267 0.000 0.931 195 N CB 0.262 38.587 38.487 -0.270 0.000 1.150 195 N HN 0.302 nan 8.380 nan 0.000 0.512 196 N N 2.765 121.377 118.700 -0.146 0.000 2.279 196 N HA 0.159 4.898 4.740 -0.002 0.000 0.226 196 N C 0.001 175.424 175.510 -0.145 0.000 1.126 196 N CA -0.311 52.672 53.050 -0.111 0.000 0.846 196 N CB 0.104 38.526 38.487 -0.107 0.000 1.050 196 N HN 0.552 nan 8.380 nan 0.000 0.502 197 R N -2.483 117.896 120.500 -0.202 0.000 3.862 197 R HA -0.228 4.111 4.340 -0.002 0.000 0.470 197 R C -1.017 174.876 176.300 -0.679 0.000 0.879 197 R CA 1.536 57.388 56.100 -0.414 0.000 1.508 197 R CB -1.906 28.083 30.300 -0.519 0.000 2.170 197 R HN 0.398 nan 8.270 nan 0.000 0.496 198 Y N -0.678 119.579 120.300 -0.071 0.000 2.492 198 Y HA 0.553 5.101 4.550 -0.002 0.000 0.346 198 Y C 0.702 176.535 175.900 -0.111 0.000 0.997 198 Y CA -0.676 57.368 58.100 -0.092 0.000 1.025 198 Y CB 2.237 40.632 38.460 -0.109 0.000 1.263 198 Y HN 0.077 nan 8.280 nan 0.000 0.454 199 G N 3.135 111.941 108.800 0.010 0.000 2.800 199 G HA2 0.472 4.430 3.960 -0.002 0.000 0.340 199 G HA3 0.472 4.430 3.960 -0.002 0.000 0.340 199 G C 0.195 174.989 174.900 -0.176 0.000 1.089 199 G CA -0.076 44.996 45.100 -0.047 0.000 1.144 199 G HN 0.907 nan 8.290 nan 0.000 0.461 200 M N 1.660 121.098 119.600 -0.270 0.000 7.319 200 M HA -0.252 4.227 4.480 -0.002 0.000 0.264 200 M C 1.563 177.551 176.300 -0.521 0.000 0.480 200 M CA 2.713 57.675 55.300 -0.563 0.000 1.311 200 M CB -1.004 31.218 32.600 -0.630 0.000 0.421 200 M HN 0.663 nan 8.290 nan 0.000 0.364 201 G N -0.100 108.374 108.800 -0.542 0.000 3.377 201 G HA2 0.399 4.358 3.960 -0.002 0.000 0.257 201 G HA3 0.399 4.358 3.960 -0.002 0.000 0.257 201 G C -0.344 174.255 174.900 -0.502 0.000 1.038 201 G CA 0.642 45.193 45.100 -0.916 0.000 0.809 201 G HN 0.523 nan 8.290 nan 0.000 0.526 202 T N 1.894 116.307 114.554 -0.235 0.000 2.756 202 T HA 0.472 4.820 4.350 -0.002 0.000 0.290 202 T C 0.624 175.354 174.700 0.050 0.000 0.985 202 T CA -0.363 61.706 62.100 -0.051 0.000 0.955 202 T CB 1.454 70.298 68.868 -0.039 0.000 0.930 202 T HN 0.314 nan 8.240 nan 0.000 0.451 203 S N 2.262 118.045 115.700 0.137 0.000 2.576 203 S HA 0.068 4.537 4.470 -0.002 0.000 0.272 203 S C 1.989 176.581 174.600 -0.014 0.000 1.352 203 S CA -0.343 57.880 58.200 0.039 0.000 1.021 203 S CB 0.398 63.645 63.200 0.078 0.000 0.887 203 S HN 0.641 nan 8.310 nan 0.000 0.542 204 V N -0.348 119.527 119.914 -0.066 0.000 2.407 204 V HA -0.164 3.955 4.120 -0.002 0.000 0.248 204 V C 2.450 178.577 176.094 0.055 0.000 1.055 204 V CA 1.711 64.048 62.300 0.062 0.000 1.049 204 V CB -1.410 30.501 31.823 0.147 0.000 0.662 204 V HN 0.935 nan 8.190 nan 0.000 0.455 205 E N 1.549 121.762 120.200 0.021 0.000 2.204 205 E HA -0.226 4.123 4.350 -0.002 0.000 0.195 205 E C 2.114 178.726 176.600 0.020 0.000 0.990 205 E CA 1.372 57.782 56.400 0.017 0.000 0.821 205 E CB -0.517 29.193 29.700 0.017 0.000 0.750 205 E HN 0.659 nan 8.360 nan 0.000 0.477 206 R N 0.087 120.605 120.500 0.030 0.000 2.280 206 R HA 0.267 4.606 4.340 -0.002 0.000 0.195 206 R C 1.808 178.123 176.300 0.025 0.000 0.935 206 R CA 0.703 56.820 56.100 0.028 0.000 1.033 206 R CB 0.282 30.605 30.300 0.038 0.000 0.964 206 R HN 0.219 nan 8.270 nan 0.000 0.489 207 A N 0.632 123.473 122.820 0.034 0.000 2.108 207 A HA 0.423 4.741 4.320 -0.002 0.000 0.206 207 A C 0.723 178.333 177.584 0.044 0.000 1.212 207 A CA 0.270 52.331 52.037 0.041 0.000 0.843 207 A CB 0.585 19.617 19.000 0.055 0.000 0.902 207 A HN 0.178 nan 8.150 nan 0.000 0.477 208 A N -0.698 122.146 122.820 0.040 0.000 2.330 208 A HA 0.673 4.991 4.320 -0.002 0.000 0.313 208 A C 1.010 178.567 177.584 -0.046 0.000 1.124 208 A CA 0.138 52.175 52.037 0.001 0.000 0.774 208 A CB 0.975 19.962 19.000 -0.021 0.000 1.198 208 A HN 0.974 nan 8.150 nan 0.000 0.465 209 A N 1.740 124.528 122.820 -0.053 0.000 1.940 209 A HA 0.125 4.444 4.320 -0.002 0.000 0.219 209 A C 1.416 178.948 177.584 -0.086 0.000 1.176 209 A CA 2.060 54.060 52.037 -0.060 0.000 0.631 209 A CB -0.246 18.717 19.000 -0.061 0.000 0.814 209 A HN 1.445 nan 8.150 nan 0.000 0.446 210 S N -1.085 114.537 115.700 -0.130 0.000 2.519 210 S HA 0.404 4.873 4.470 -0.002 0.000 0.309 210 S C 0.578 174.993 174.600 -0.309 0.000 1.100 210 S CA 0.142 58.236 58.200 -0.177 0.000 1.059 210 S CB 1.265 64.359 63.200 -0.177 0.000 1.008 210 S HN 0.536 nan 8.310 nan 0.000 0.478 211 T N 0.377 114.764 114.554 -0.278 0.000 3.163 211 T HA 0.257 4.606 4.350 -0.002 0.000 0.252 211 T C -0.348 174.124 174.700 -0.379 0.000 1.056 211 T CA -0.277 61.583 62.100 -0.400 0.000 0.947 211 T CB -0.307 68.502 68.868 -0.099 0.000 1.016 211 T HN 0.464 nan 8.240 nan 0.000 0.554 212 D N 1.782 121.998 120.400 -0.307 0.000 2.631 212 D HA 0.235 4.874 4.640 -0.002 0.000 0.227 212 D C 0.281 176.467 176.300 -0.189 0.000 1.146 212 D CA -0.441 53.491 54.000 -0.114 0.000 1.009 212 D CB -0.008 40.682 40.800 -0.183 0.000 1.057 212 D HN 0.375 nan 8.370 nan 0.000 0.509 213 Y N 0.014 120.360 120.300 0.078 0.000 2.241 213 Y HA -0.297 4.252 4.550 -0.002 0.000 0.286 213 Y C 2.194 178.114 175.900 0.034 0.000 1.166 213 Y CA 1.057 59.192 58.100 0.058 0.000 1.203 213 Y CB -0.794 37.708 38.460 0.070 0.000 0.977 213 Y HN 0.481 nan 8.280 nan 0.000 0.529 214 Y N -0.482 119.834 120.300 0.027 0.000 2.639 214 Y HA 0.045 4.594 4.550 -0.002 0.000 0.297 214 Y C 1.326 177.108 175.900 -0.196 0.000 1.151 214 Y CA 0.530 58.600 58.100 -0.050 0.000 1.335 214 Y CB -0.464 37.978 38.460 -0.030 0.000 0.994 214 Y HN -0.051 nan 8.280 nan 0.000 0.548 215 K N 0.016 119.960 120.400 -0.761 0.000 2.358 215 K HA 0.176 4.495 4.320 -0.002 0.000 0.200 215 K C 1.422 177.626 176.600 -0.661 0.000 1.030 215 K CA -0.255 55.396 56.287 -1.060 0.000 1.097 215 K CB 0.276 32.051 32.500 -1.209 0.000 0.862 215 K HN 0.136 nan 8.250 nan 0.000 0.534 216 R N 0.584 120.850 120.500 -0.389 0.000 2.193 216 R HA -0.049 4.290 4.340 -0.002 0.000 0.229 216 R C 2.006 178.080 176.300 -0.377 0.000 1.110 216 R CA 1.071 57.050 56.100 -0.202 0.000 0.988 216 R CB -0.778 29.532 30.300 0.017 0.000 0.871 216 R HN 0.279 nan 8.270 nan 0.000 0.458 217 G N 0.868 109.224 108.800 -0.741 0.000 2.559 217 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.216 217 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.216 217 G C 0.501 174.830 174.900 -0.952 0.000 1.126 217 G CA 0.926 45.286 45.100 -1.233 0.000 0.778 217 G HN 0.352 nan 8.290 nan 0.000 0.543 218 D N 0.270 120.354 120.400 -0.526 0.000 4.570 218 D HA -0.342 4.297 4.640 -0.002 0.000 0.219 218 D C 1.523 177.750 176.300 -0.123 0.000 0.595 218 D CA 2.574 56.406 54.000 -0.280 0.000 1.484 218 D CB -1.667 38.973 40.800 -0.266 0.000 0.932 218 D HN 0.592 nan 8.370 nan 0.000 0.407 219 F N 0.355 120.316 119.950 0.018 0.000 2.661 219 F HA 0.393 4.919 4.527 -0.002 0.000 0.298 219 F C 1.132 176.929 175.800 -0.005 0.000 1.137 219 F CA -0.188 57.816 58.000 0.007 0.000 1.454 219 F CB -0.466 38.534 39.000 -0.000 0.000 1.103 219 F HN 0.055 nan 8.300 nan 0.000 0.577 220 I N 4.109 124.557 120.570 -0.203 0.000 2.365 220 I HA 0.239 4.408 4.170 -0.002 0.000 0.291 220 I C -1.950 174.158 176.117 -0.015 0.000 1.004 220 I CA -2.272 58.996 61.300 -0.052 0.000 1.311 220 I CB 1.163 39.036 38.000 -0.212 0.000 1.401 220 I HN -0.191 nan 8.210 nan 0.000 0.491 221 P HA 0.242 nan 4.420 nan 0.000 0.272 221 P C -0.356 176.979 177.300 0.058 0.000 1.240 221 P CA -0.031 63.079 63.100 0.016 0.000 0.791 221 P CB 1.152 32.842 31.700 -0.016 0.000 0.978 222 G N 0.233 109.119 108.800 0.144 0.000 2.660 222 G HA2 0.656 4.615 3.960 -0.002 0.000 0.290 222 G HA3 0.656 4.615 3.960 -0.002 0.000 0.290 222 G C -1.553 173.502 174.900 0.258 0.000 1.432 222 G CA -0.920 44.285 45.100 0.175 0.000 0.807 222 G HN 0.654 nan 8.290 nan 0.000 0.485 223 L N -1.912 119.424 121.223 0.188 0.000 2.472 223 L HA 0.865 5.204 4.340 -0.002 0.000 0.260 223 L C -0.679 176.096 176.870 -0.160 0.000 0.963 223 L CA -1.224 53.627 54.840 0.018 0.000 0.829 223 L CB 2.510 44.508 42.059 -0.101 0.000 1.348 223 L HN 0.592 nan 8.230 nan 0.000 0.408 224 R N 1.985 122.182 120.500 -0.505 0.000 2.265 224 R HA 0.795 5.134 4.340 -0.002 0.000 0.319 224 R C -1.378 174.751 176.300 -0.284 0.000 1.006 224 R CA -0.416 55.376 56.100 -0.514 0.000 0.880 224 R CB 1.737 31.498 30.300 -0.897 0.000 1.077 224 R HN 0.671 nan 8.270 nan 0.000 0.454 225 V N 2.794 122.600 119.914 -0.180 0.000 2.864 225 V HA 0.180 4.299 4.120 -0.002 0.000 0.314 225 V C -0.537 175.499 176.094 -0.098 0.000 1.073 225 V CA -0.951 61.272 62.300 -0.127 0.000 0.956 225 V CB 1.890 33.656 31.823 -0.094 0.000 1.023 225 V HN 0.748 nan 8.190 nan 0.000 0.435 226 D N 2.541 122.892 120.400 -0.081 0.000 2.359 226 D HA 0.197 4.836 4.640 -0.002 0.000 0.250 226 D C 1.148 177.415 176.300 -0.054 0.000 1.264 226 D CA 0.217 54.181 54.000 -0.060 0.000 0.911 226 D CB 1.239 42.008 40.800 -0.050 0.000 1.056 226 D HN 0.718 nan 8.370 nan 0.000 0.499 227 G N 3.400 112.170 108.800 -0.050 0.000 2.956 227 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.207 227 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.207 227 G C 1.053 175.924 174.900 -0.048 0.000 1.162 227 G CA 0.039 45.109 45.100 -0.050 0.000 0.796 227 G HN 0.440 nan 8.290 nan 0.000 0.527 228 M N 0.061 119.637 119.600 -0.039 0.000 2.367 228 M HA 0.214 4.692 4.480 -0.002 0.000 0.256 228 M C -0.162 176.113 176.300 -0.041 0.000 1.091 228 M CA 0.020 55.299 55.300 -0.035 0.000 1.049 228 M CB 0.366 32.955 32.600 -0.017 0.000 1.406 228 M HN 0.007 nan 8.290 nan 0.000 0.498 229 D N 1.307 121.678 120.400 -0.049 0.000 2.427 229 D HA 0.163 4.801 4.640 -0.002 0.000 0.226 229 D C 0.884 177.139 176.300 -0.075 0.000 1.076 229 D CA -0.175 53.791 54.000 -0.056 0.000 0.849 229 D CB 1.616 42.388 40.800 -0.047 0.000 1.052 229 D HN 0.060 nan 8.370 nan 0.000 0.515 230 I N 4.711 125.226 120.570 -0.090 0.000 2.194 230 I HA -0.263 3.906 4.170 -0.002 0.000 0.246 230 I C 1.776 177.809 176.117 -0.140 0.000 1.093 230 I CA 1.601 62.822 61.300 -0.132 0.000 1.355 230 I CB 0.077 37.992 38.000 -0.141 0.000 1.046 230 I HN 0.535 nan 8.210 nan 0.000 0.413 231 L N -0.731 120.431 121.223 -0.102 0.000 2.093 231 L HA -0.230 4.109 4.340 -0.002 0.000 0.208 231 L C 2.780 179.626 176.870 -0.041 0.000 1.085 231 L CA 1.315 56.117 54.840 -0.062 0.000 0.755 231 L CB -0.958 41.077 42.059 -0.041 0.000 0.904 231 L HN 0.459 nan 8.230 nan 0.000 0.435 232 C N -0.337 118.936 119.300 -0.045 0.000 2.429 232 C HA -0.106 4.353 4.460 -0.002 0.000 0.277 232 C C 2.806 177.769 174.990 -0.046 0.000 1.262 232 C CA 0.648 59.642 59.018 -0.039 0.000 1.733 232 C CB -0.399 27.314 27.740 -0.045 0.000 2.010 232 C HN 0.343 nan 8.230 nan 0.000 0.483 233 V N 1.103 120.981 119.914 -0.060 0.000 2.343 233 V HA -0.187 3.932 4.120 -0.002 0.000 0.247 233 V C 2.744 178.811 176.094 -0.045 0.000 1.051 233 V CA 2.315 64.581 62.300 -0.055 0.000 1.036 233 V CB -0.906 30.874 31.823 -0.071 0.000 0.654 233 V HN 0.559 nan 8.190 nan 0.000 0.451 234 R N -0.125 120.332 120.500 -0.072 0.000 2.083 234 R HA -0.184 4.155 4.340 -0.002 0.000 0.237 234 R C 2.361 178.666 176.300 0.008 0.000 1.137 234 R CA 1.693 57.759 56.100 -0.058 0.000 0.951 234 R CB -0.163 30.075 30.300 -0.104 0.000 0.851 234 R HN 0.459 nan 8.270 nan 0.000 0.434 235 E N 0.285 120.495 120.200 0.017 0.000 2.077 235 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 235 E C 1.864 178.511 176.600 0.078 0.000 0.989 235 E CA 1.372 57.803 56.400 0.052 0.000 0.800 235 E CB -0.298 29.424 29.700 0.037 0.000 0.746 235 E HN 0.467 nan 8.360 nan 0.000 0.452 236 A N 0.605 123.444 122.820 0.032 0.000 1.930 236 A HA -0.137 4.181 4.320 -0.002 0.000 0.217 236 A C 2.434 180.095 177.584 0.130 0.000 1.175 236 A CA 1.979 54.039 52.037 0.039 0.000 0.627 236 A CB -0.778 18.205 19.000 -0.028 0.000 0.815 236 A HN 0.238 nan 8.150 nan 0.000 0.443 237 T N -0.309 114.297 114.554 0.087 0.000 2.777 237 T HA -0.118 4.230 4.350 -0.002 0.000 0.266 237 T C 2.043 176.814 174.700 0.119 0.000 1.040 237 T CA 1.469 63.624 62.100 0.092 0.000 1.141 237 T CB -0.224 68.674 68.868 0.051 0.000 0.868 237 T HN 0.511 nan 8.240 nan 0.000 0.444 238 R N -0.077 120.494 120.500 0.119 0.000 2.096 238 R HA -0.016 4.322 4.340 -0.002 0.000 0.235 238 R C 2.200 178.591 176.300 0.152 0.000 1.127 238 R CA 1.223 57.393 56.100 0.117 0.000 0.968 238 R CB -0.459 29.905 30.300 0.107 0.000 0.861 238 R HN 0.391 nan 8.270 nan 0.000 0.440 239 F N 1.293 121.273 119.950 0.050 0.000 2.113 239 F HA -0.091 4.434 4.527 -0.002 0.000 0.297 239 F C 2.263 178.119 175.800 0.093 0.000 1.103 239 F CA 1.370 59.410 58.000 0.067 0.000 1.248 239 F CB -0.337 38.690 39.000 0.045 0.000 0.999 239 F HN -0.051 nan 8.300 nan 0.000 0.475 240 A N 0.510 123.514 122.820 0.308 0.000 1.898 240 A HA -0.015 4.304 4.320 -0.002 0.000 0.216 240 A C 2.391 180.045 177.584 0.116 0.000 1.181 240 A CA 1.663 53.809 52.037 0.182 0.000 0.620 240 A CB -1.563 17.541 19.000 0.174 0.000 0.819 240 A HN 0.521 nan 8.150 nan 0.000 0.442 241 A N -0.092 122.787 122.820 0.098 0.000 1.902 241 A HA 0.168 4.487 4.320 -0.002 0.000 0.217 241 A C 2.494 180.109 177.584 0.052 0.000 1.181 241 A CA 2.046 54.130 52.037 0.077 0.000 0.623 241 A CB -0.986 18.055 19.000 0.068 0.000 0.818 241 A HN 1.039 nan 8.150 nan 0.000 0.443 242 A N -1.576 121.253 122.820 0.015 0.000 1.933 242 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 242 A C 2.119 179.673 177.584 -0.049 0.000 1.175 242 A CA 1.624 53.644 52.037 -0.029 0.000 0.628 242 A CB -0.796 18.166 19.000 -0.064 0.000 0.814 242 A HN 0.729 nan 8.150 nan 0.000 0.444 243 Y N 0.132 120.297 120.300 -0.224 0.000 2.128 243 Y HA -0.303 4.246 4.550 -0.002 0.000 0.284 243 Y C 2.585 178.436 175.900 -0.082 0.000 1.154 243 Y CA 1.834 59.808 58.100 -0.210 0.000 1.149 243 Y CB -0.740 37.564 38.460 -0.261 0.000 0.976 243 Y HN 0.369 nan 8.280 nan 0.000 0.505 244 C N 0.615 120.031 119.300 0.192 0.000 2.440 244 C HA -0.121 4.338 4.460 -0.002 0.000 0.278 244 C C 2.639 177.642 174.990 0.020 0.000 1.295 244 C CA 1.178 60.268 59.018 0.121 0.000 1.738 244 C CB -1.200 26.623 27.740 0.139 0.000 1.987 244 C HN 0.517 nan 8.230 nan 0.000 0.492 245 R N 1.421 121.927 120.500 0.010 0.000 2.189 245 R HA -0.095 4.244 4.340 -0.002 0.000 0.223 245 R C 2.198 178.475 176.300 -0.038 0.000 1.092 245 R CA 1.584 57.683 56.100 -0.003 0.000 0.989 245 R CB -0.354 29.949 30.300 0.005 0.000 0.876 245 R HN 0.706 nan 8.270 nan 0.000 0.457 246 S N -0.702 114.947 115.700 -0.086 0.000 2.561 246 S HA 0.041 4.510 4.470 -0.002 0.000 0.225 246 S C 1.399 175.929 174.600 -0.118 0.000 0.977 246 S CA 0.568 58.699 58.200 -0.115 0.000 0.926 246 S CB 0.393 63.487 63.200 -0.177 0.000 0.769 246 S HN 0.485 nan 8.310 nan 0.000 0.533 247 G N 1.301 110.038 108.800 -0.105 0.000 2.132 247 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.234 247 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.234 247 G C 0.529 175.363 174.900 -0.110 0.000 0.989 247 G CA 0.301 45.356 45.100 -0.075 0.000 0.676 247 G HN 0.541 nan 8.290 nan 0.000 0.522 248 K N 0.338 120.593 120.400 -0.241 0.000 2.487 248 K HA 0.407 4.726 4.320 -0.002 0.000 0.192 248 K C 1.642 178.196 176.600 -0.077 0.000 1.027 248 K CA 0.632 56.732 56.287 -0.312 0.000 1.054 248 K CB 0.140 32.109 32.500 -0.884 0.000 0.824 248 K HN 1.473 nan 8.250 nan 0.000 0.510 249 G N 2.101 110.923 108.800 0.036 0.000 2.627 249 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.214 249 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.214 249 G C -2.894 172.188 174.900 0.302 0.000 1.331 249 G CA -0.910 44.294 45.100 0.174 0.000 0.891 249 G HN -0.025 nan 8.290 nan 0.000 0.539 250 P HA 0.590 nan 4.420 nan 0.000 0.274 250 P C -0.326 177.158 177.300 0.307 0.000 1.246 250 P CA -0.005 63.285 63.100 0.317 0.000 0.795 250 P CB 1.560 33.522 31.700 0.436 0.000 1.006 251 I N 0.028 120.735 120.570 0.228 0.000 2.841 251 I HA 0.312 4.481 4.170 -0.002 0.000 0.298 251 I C -1.682 174.539 176.117 0.173 0.000 1.304 251 I CA -1.250 60.092 61.300 0.069 0.000 1.019 251 I CB 1.919 39.784 38.000 -0.225 0.000 1.282 251 I HN 0.061 nan 8.210 nan 0.000 0.432 252 L N 6.727 128.020 121.223 0.118 0.000 2.322 252 L HA 0.611 4.950 4.340 -0.002 0.000 0.279 252 L C -0.497 176.445 176.870 0.119 0.000 1.036 252 L CA -0.088 54.845 54.840 0.156 0.000 0.807 252 L CB 1.579 43.671 42.059 0.055 0.000 1.226 252 L HN 0.600 nan 8.230 nan 0.000 0.433 253 M N 3.208 122.876 119.600 0.113 0.000 2.165 253 M HA 0.339 4.818 4.480 -0.002 0.000 0.283 253 M C -1.120 175.190 176.300 0.017 0.000 0.978 253 M CA -0.367 54.967 55.300 0.056 0.000 0.948 253 M CB 1.389 34.015 32.600 0.043 0.000 1.599 253 M HN 0.602 nan 8.290 nan 0.000 0.450 254 E N 5.789 125.996 120.200 0.013 0.000 2.115 254 E HA 0.384 4.733 4.350 -0.002 0.000 0.282 254 E C -1.613 174.944 176.600 -0.071 0.000 0.987 254 E CA -0.460 55.927 56.400 -0.021 0.000 0.797 254 E CB 0.938 30.681 29.700 0.072 0.000 1.086 254 E HN 0.743 nan 8.360 nan 0.000 0.397 255 L N 5.000 126.169 121.223 -0.091 0.000 2.255 255 L HA 0.258 4.597 4.340 -0.002 0.000 0.289 255 L C 0.145 176.967 176.870 -0.080 0.000 1.046 255 L CA -0.472 54.320 54.840 -0.080 0.000 0.816 255 L CB 1.189 43.208 42.059 -0.066 0.000 1.197 255 L HN 0.463 nan 8.230 nan 0.000 0.427 256 Q N 2.883 122.644 119.800 -0.065 0.000 2.361 256 Q HA 0.244 4.583 4.340 -0.002 0.000 0.250 256 Q C 0.003 175.990 176.000 -0.021 0.000 1.023 256 Q CA 0.033 55.811 55.803 -0.042 0.000 0.915 256 Q CB 1.579 30.298 28.738 -0.032 0.000 1.238 256 Q HN 0.623 nan 8.270 nan 0.000 0.451 257 T N 1.442 115.988 114.554 -0.013 0.000 2.598 257 T HA 0.604 4.953 4.350 -0.002 0.000 0.254 257 T C -2.036 172.727 174.700 0.106 0.000 0.889 257 T CA -0.398 61.711 62.100 0.015 0.000 1.091 257 T CB 0.982 69.831 68.868 -0.033 0.000 1.437 257 T HN 0.497 nan 8.240 nan 0.000 0.542 258 Y N 0.577 120.824 120.300 -0.089 0.000 2.521 258 Y HA 0.515 5.064 4.550 -0.002 0.000 0.328 258 Y C -1.248 174.562 175.900 -0.150 0.000 1.151 258 Y CA -0.960 57.105 58.100 -0.058 0.000 1.054 258 Y CB 1.191 39.638 38.460 -0.022 0.000 1.338 258 Y HN 0.774 nan 8.280 nan 0.000 0.453 259 R N 4.413 124.749 120.500 -0.272 0.000 2.387 259 R HA 0.385 4.724 4.340 -0.002 0.000 0.314 259 R C -0.678 175.662 176.300 0.067 0.000 0.958 259 R CA -0.597 55.430 56.100 -0.122 0.000 0.846 259 R CB 0.861 31.131 30.300 -0.050 0.000 1.147 259 R HN 0.853 nan 8.270 nan 0.000 0.447 260 Y N 0.871 121.290 120.300 0.197 0.000 2.200 260 Y HA -0.111 4.438 4.550 -0.002 0.000 0.290 260 Y C 0.642 176.545 175.900 0.004 0.000 1.137 260 Y CA 0.467 58.651 58.100 0.140 0.000 1.163 260 Y CB 0.007 38.505 38.460 0.064 0.000 0.988 260 Y HN 0.624 nan 8.280 nan 0.000 0.518 261 H N -0.787 118.397 119.070 0.191 0.000 2.544 261 H HA 0.274 4.829 4.556 -0.002 0.000 0.365 261 H C 0.773 176.141 175.328 0.067 0.000 1.268 261 H CA 0.060 56.164 56.048 0.093 0.000 1.400 261 H CB 0.380 30.171 29.762 0.048 0.000 1.538 261 H HN 0.176 nan 8.280 nan 0.000 0.597 262 G N -1.066 107.843 108.800 0.183 0.000 2.570 262 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.276 262 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.276 262 G C 0.721 175.738 174.900 0.195 0.000 1.346 262 G CA 0.099 45.300 45.100 0.168 0.000 1.034 262 G HN 0.872 nan 8.290 nan 0.000 0.512 263 H N -0.366 118.789 119.070 0.142 0.000 2.319 263 H HA -0.051 4.503 4.556 -0.002 0.000 0.297 263 H C 0.793 176.190 175.328 0.114 0.000 1.097 263 H CA 2.224 58.353 56.048 0.135 0.000 1.285 263 H CB 0.163 29.987 29.762 0.102 0.000 1.368 263 H HN 0.623 nan 8.280 nan 0.000 0.495 264 E N -3.046 117.097 120.200 -0.095 0.000 2.449 264 E HA 0.188 4.537 4.350 -0.002 0.000 0.278 264 E C 0.461 176.923 176.600 -0.230 0.000 1.059 264 E CA -0.610 55.595 56.400 -0.325 0.000 0.854 264 E CB 0.074 29.423 29.700 -0.586 0.000 1.465 264 E HN -0.127 nan 8.360 nan 0.000 0.462 265 M N 0.463 119.818 119.600 -0.408 0.000 2.252 265 M HA -0.148 4.331 4.480 -0.002 0.000 0.257 265 M C 1.558 177.726 176.300 -0.219 0.000 1.077 265 M CA 2.377 57.412 55.300 -0.441 0.000 1.066 265 M CB -1.649 30.265 32.600 -1.143 0.000 1.380 265 M HN 0.728 nan 8.290 nan 0.000 0.412 266 S N -1.529 114.078 115.700 -0.155 0.000 2.593 266 S HA 0.022 4.491 4.470 -0.002 0.000 0.217 266 S C 0.367 174.969 174.600 0.003 0.000 0.966 266 S CA -0.215 57.956 58.200 -0.048 0.000 0.914 266 S CB -0.163 63.014 63.200 -0.039 0.000 0.776 266 S HN 0.369 nan 8.310 nan 0.000 0.523 267 D N 1.898 122.310 120.400 0.021 0.000 2.392 267 D HA 0.451 5.089 4.640 -0.002 0.000 0.228 267 D C -1.944 174.389 176.300 0.055 0.000 1.074 267 D CA -2.401 51.646 54.000 0.079 0.000 0.838 267 D CB 1.777 42.677 40.800 0.167 0.000 1.067 267 D HN -0.066 nan 8.370 nan 0.000 0.511 268 P HA 0.090 nan 4.420 nan 0.000 0.220 268 P C 0.655 177.924 177.300 -0.053 0.000 1.148 268 P CA 1.102 64.195 63.100 -0.013 0.000 0.803 268 P CB 0.206 31.889 31.700 -0.028 0.000 0.782 269 G N -0.812 107.941 108.800 -0.078 0.000 2.160 269 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.244 269 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.244 269 G C 0.508 175.083 174.900 -0.542 0.000 1.022 269 G CA 0.268 45.211 45.100 -0.263 0.000 0.741 269 G HN 0.494 nan 8.290 nan 0.000 0.508 270 V N -2.851 116.791 119.914 -0.453 0.000 3.337 270 V HA 0.498 4.617 4.120 -0.002 0.000 0.307 270 V C 1.860 177.760 176.094 -0.323 0.000 1.505 270 V CA 1.378 63.450 62.300 -0.379 0.000 1.072 270 V CB 0.122 31.830 31.823 -0.191 0.000 0.929 270 V HN 0.978 nan 8.190 nan 0.000 0.455 271 S N 0.942 116.442 115.700 -0.333 0.000 2.446 271 S HA -0.025 4.444 4.470 -0.002 0.000 0.225 271 S C 1.632 176.206 174.600 -0.043 0.000 1.016 271 S CA 1.197 59.333 58.200 -0.107 0.000 0.943 271 S CB -0.638 62.582 63.200 0.033 0.000 0.786 271 S HN 0.949 nan 8.310 nan 0.000 0.508 272 Y N 1.702 121.964 120.300 -0.064 0.000 2.481 272 Y HA 0.549 5.097 4.550 -0.002 0.000 0.247 272 Y C 0.360 176.224 175.900 -0.060 0.000 1.151 272 Y CA -1.254 56.816 58.100 -0.051 0.000 1.238 272 Y CB 0.023 38.441 38.460 -0.069 0.000 1.179 272 Y HN 0.332 nan 8.280 nan 0.000 0.524 273 R N -0.380 119.926 120.500 -0.324 0.000 2.710 273 R HA 0.537 4.876 4.340 -0.002 0.000 0.270 273 R C -1.047 175.167 176.300 -0.143 0.000 1.021 273 R CA -0.445 55.564 56.100 -0.152 0.000 0.889 273 R CB 0.996 31.153 30.300 -0.239 0.000 1.243 273 R HN 0.100 nan 8.270 nan 0.000 0.464 274 T N -0.934 113.602 114.554 -0.029 0.000 2.913 274 T HA 0.305 4.653 4.350 -0.002 0.000 0.287 274 T C 0.885 175.569 174.700 -0.027 0.000 1.008 274 T CA -0.905 61.176 62.100 -0.031 0.000 1.067 274 T CB 1.587 70.457 68.868 0.002 0.000 0.996 274 T HN 0.698 nan 8.240 nan 0.000 0.513 275 R N 0.574 121.049 120.500 -0.042 0.000 2.115 275 R HA -0.074 4.265 4.340 -0.002 0.000 0.230 275 R C 2.381 178.666 176.300 -0.025 0.000 1.111 275 R CA 1.634 57.711 56.100 -0.039 0.000 0.976 275 R CB -0.298 29.973 30.300 -0.049 0.000 0.870 275 R HN 0.916 nan 8.270 nan 0.000 0.445 276 E N 1.179 121.368 120.200 -0.018 0.000 2.150 276 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 276 E C 1.716 178.309 176.600 -0.012 0.000 0.985 276 E CA 1.460 57.849 56.400 -0.018 0.000 0.814 276 E CB -0.186 29.507 29.700 -0.012 0.000 0.752 276 E HN 0.437 nan 8.360 nan 0.000 0.466 277 E N 0.821 121.031 120.200 0.017 0.000 2.047 277 E HA -0.176 4.173 4.350 -0.002 0.000 0.191 277 E C 2.096 178.687 176.600 -0.015 0.000 0.987 277 E CA 1.544 57.965 56.400 0.035 0.000 0.799 277 E CB -0.172 29.606 29.700 0.130 0.000 0.752 277 E HN 0.453 nan 8.360 nan 0.000 0.449 278 I N 1.064 121.664 120.570 0.049 0.000 2.163 278 I HA -0.293 3.876 4.170 -0.002 0.000 0.243 278 I C 2.648 178.726 176.117 -0.065 0.000 1.085 278 I CA 1.039 62.377 61.300 0.063 0.000 1.347 278 I CB -0.394 37.695 38.000 0.149 0.000 1.044 278 I HN 0.180 nan 8.210 nan 0.000 0.408 279 Q N 0.451 120.206 119.800 -0.076 0.000 2.167 279 Q HA -0.228 4.111 4.340 -0.002 0.000 0.202 279 Q C 1.995 177.934 176.000 -0.101 0.000 0.970 279 Q CA 1.333 57.070 55.803 -0.111 0.000 0.855 279 Q CB -0.341 28.344 28.738 -0.090 0.000 0.911 279 Q HN 0.596 nan 8.270 nan 0.000 0.438 280 E N 0.163 120.311 120.200 -0.088 0.000 2.072 280 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 280 E C 1.962 178.503 176.600 -0.099 0.000 0.985 280 E CA 0.978 57.331 56.400 -0.078 0.000 0.801 280 E CB 0.266 29.930 29.700 -0.061 0.000 0.750 280 E HN 0.087 nan 8.360 nan 0.000 0.452 281 V N 1.391 121.204 119.914 -0.168 0.000 2.343 281 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 281 V C 2.639 178.707 176.094 -0.043 0.000 1.051 281 V CA 2.140 64.323 62.300 -0.195 0.000 1.036 281 V CB -0.645 30.846 31.823 -0.553 0.000 0.654 281 V HN 0.302 nan 8.190 nan 0.000 0.451 282 R N 0.831 121.313 120.500 -0.030 0.000 2.070 282 R HA -0.174 4.165 4.340 -0.002 0.000 0.233 282 R C 2.536 178.812 176.300 -0.039 0.000 1.137 282 R CA 2.099 58.173 56.100 -0.043 0.000 0.945 282 R CB -0.406 29.689 30.300 -0.342 0.000 0.845 282 R HN 0.654 nan 8.270 nan 0.000 0.430 283 S N -0.228 115.434 115.700 -0.063 0.000 2.481 283 S HA -0.091 4.378 4.470 -0.002 0.000 0.231 283 S C 1.796 176.382 174.600 -0.023 0.000 0.996 283 S CA 1.110 59.284 58.200 -0.043 0.000 0.942 283 S CB 0.065 63.236 63.200 -0.048 0.000 0.768 283 S HN 0.402 nan 8.310 nan 0.000 0.520 284 K N 0.382 120.768 120.400 -0.023 0.000 2.365 284 K HA 0.258 4.577 4.320 -0.002 0.000 0.195 284 K C 0.455 177.053 176.600 -0.004 0.000 1.079 284 K CA 0.630 56.908 56.287 -0.015 0.000 0.979 284 K CB 0.463 32.948 32.500 -0.025 0.000 0.929 284 K HN 0.330 nan 8.250 nan 0.000 0.523 285 S N 0.923 116.626 115.700 0.005 0.000 2.937 285 S HA 0.047 4.516 4.470 -0.002 0.000 0.252 285 S C -0.864 173.766 174.600 0.050 0.000 1.022 285 S CA -0.539 57.670 58.200 0.016 0.000 1.079 285 S CB 0.561 63.759 63.200 -0.003 0.000 1.035 285 S HN 0.342 nan 8.310 nan 0.000 0.594 286 D N 3.912 124.365 120.400 0.087 0.000 2.472 286 D HA 0.059 4.698 4.640 -0.002 0.000 0.248 286 D C -0.811 175.532 176.300 0.072 0.000 1.174 286 D CA -1.299 52.786 54.000 0.142 0.000 0.883 286 D CB 1.058 41.945 40.800 0.145 0.000 1.149 286 D HN 0.039 nan 8.370 nan 0.000 0.488 287 P HA -0.218 nan 4.420 nan 0.000 0.216 287 P C 1.460 178.769 177.300 0.016 0.000 1.153 287 P CA 1.330 64.433 63.100 0.005 0.000 0.858 287 P CB 0.142 31.824 31.700 -0.029 0.000 0.789 288 I N -0.991 119.596 120.570 0.029 0.000 2.286 288 I HA -0.161 4.008 4.170 -0.002 0.000 0.245 288 I C 2.930 179.112 176.117 0.108 0.000 1.104 288 I CA 1.099 62.426 61.300 0.044 0.000 1.397 288 I CB -0.575 37.416 38.000 -0.015 0.000 1.072 288 I HN -0.110 nan 8.210 nan 0.000 0.417 289 M N 1.120 120.769 119.600 0.081 0.000 2.108 289 M HA -0.227 4.252 4.480 -0.002 0.000 0.261 289 M C 2.310 178.640 176.300 0.051 0.000 1.066 289 M CA 2.015 57.358 55.300 0.071 0.000 1.107 289 M CB -0.103 32.527 32.600 0.049 0.000 1.356 289 M HN 0.200 nan 8.290 nan 0.000 0.406 290 L N 0.201 121.444 121.223 0.033 0.000 2.046 290 L HA -0.227 4.111 4.340 -0.002 0.000 0.208 290 L C 2.541 179.401 176.870 -0.016 0.000 1.077 290 L CA 0.814 55.657 54.840 0.005 0.000 0.747 290 L CB -0.907 41.147 42.059 -0.008 0.000 0.896 290 L HN 0.388 nan 8.230 nan 0.000 0.432 291 L N 0.302 121.529 121.223 0.006 0.000 2.056 291 L HA -0.194 4.145 4.340 -0.002 0.000 0.207 291 L C 2.597 179.469 176.870 0.002 0.000 1.078 291 L CA 1.754 56.588 54.840 -0.009 0.000 0.749 291 L CB -0.630 41.474 42.059 0.075 0.000 0.901 291 L HN 0.145 nan 8.230 nan 0.000 0.433 292 K N -0.620 119.821 120.400 0.069 0.000 2.032 292 K HA -0.239 4.080 4.320 -0.002 0.000 0.209 292 K C 1.715 178.298 176.600 -0.028 0.000 1.048 292 K CA 2.082 58.363 56.287 -0.009 0.000 0.927 292 K CB -0.268 32.267 32.500 0.058 0.000 0.712 292 K HN 0.351 nan 8.250 nan 0.000 0.441 293 D N 0.222 120.623 120.400 0.001 0.000 2.144 293 D HA -0.125 4.514 4.640 -0.002 0.000 0.199 293 D C 2.091 178.408 176.300 0.028 0.000 0.984 293 D CA 1.061 55.069 54.000 0.013 0.000 0.834 293 D CB -0.073 40.739 40.800 0.021 0.000 0.955 293 D HN 0.258 nan 8.370 nan 0.000 0.465 294 R N -0.338 120.158 120.500 -0.006 0.000 2.075 294 R HA 0.035 4.374 4.340 -0.002 0.000 0.232 294 R C 2.441 178.805 176.300 0.107 0.000 1.126 294 R CA 0.957 57.066 56.100 0.015 0.000 0.963 294 R CB -0.125 29.953 30.300 -0.371 0.000 0.858 294 R HN 0.218 nan 8.270 nan 0.000 0.435 295 M N -0.216 119.384 119.600 0.001 0.000 2.175 295 M HA -0.127 4.352 4.480 -0.002 0.000 0.264 295 M C 2.157 178.474 176.300 0.030 0.000 1.063 295 M CA 1.213 56.526 55.300 0.021 0.000 1.119 295 M CB 0.063 32.612 32.600 -0.085 0.000 1.377 295 M HN 0.010 nan 8.290 nan 0.000 0.415 296 V N 0.678 120.598 119.914 0.009 0.000 2.323 296 V HA -0.234 3.885 4.120 -0.002 0.000 0.244 296 V C 1.694 177.827 176.094 0.065 0.000 1.041 296 V CA 1.874 64.188 62.300 0.023 0.000 1.025 296 V CB -0.941 30.883 31.823 0.002 0.000 0.656 296 V HN 0.519 nan 8.190 nan 0.000 0.451 297 N N 0.881 119.629 118.700 0.081 0.000 2.120 297 N HA -0.164 4.575 4.740 -0.002 0.000 0.188 297 N C 1.807 177.374 175.510 0.096 0.000 1.024 297 N CA 1.586 54.689 53.050 0.088 0.000 0.852 297 N CB -0.150 38.400 38.487 0.105 0.000 1.003 297 N HN 0.577 nan 8.380 nan 0.000 0.424 298 S N 0.252 116.038 115.700 0.143 0.000 2.603 298 S HA 0.019 4.487 4.470 -0.002 0.000 0.220 298 S C 0.700 175.360 174.600 0.100 0.000 0.967 298 S CA 0.173 58.437 58.200 0.107 0.000 0.920 298 S CB 0.017 63.325 63.200 0.180 0.000 0.773 298 S HN 0.366 nan 8.310 nan 0.000 0.529 299 N N 0.026 118.796 118.700 0.118 0.000 2.747 299 N HA -0.143 4.595 4.740 -0.002 0.000 0.249 299 N C 0.223 175.847 175.510 0.190 0.000 1.107 299 N CA 0.815 53.965 53.050 0.166 0.000 0.707 299 N CB -2.099 36.478 38.487 0.151 0.000 1.054 299 N HN 0.586 nan 8.380 nan 0.000 0.555 300 L N -1.919 119.359 121.223 0.091 0.000 2.341 300 L HA 0.348 4.687 4.340 -0.002 0.000 0.214 300 L C 1.070 177.801 176.870 -0.232 0.000 1.115 300 L CA 1.058 55.902 54.840 0.007 0.000 0.820 300 L CB -0.166 41.917 42.059 0.041 0.000 0.944 300 L HN 0.455 nan 8.230 nan 0.000 0.452 301 A N -1.224 121.439 122.820 -0.262 0.000 2.608 301 A HA 0.552 4.871 4.320 -0.002 0.000 0.292 301 A C -0.597 176.856 177.584 -0.219 0.000 1.066 301 A CA -0.409 51.297 52.037 -0.551 0.000 0.676 301 A CB 1.091 19.844 19.000 -0.411 0.000 1.277 301 A HN 0.000 nan 8.150 nan 0.000 0.413 302 S N -0.038 115.564 115.700 -0.163 0.000 2.654 302 S HA 0.477 4.946 4.470 -0.002 0.000 0.283 302 S C 0.969 175.550 174.600 -0.032 0.000 1.180 302 S CA 0.093 58.341 58.200 0.081 0.000 1.021 302 S CB 1.414 64.773 63.200 0.265 0.000 1.018 302 S HN 1.940 nan 8.310 nan 0.000 0.532 303 V N 1.324 121.234 119.914 -0.006 0.000 2.490 303 V HA -0.146 3.973 4.120 -0.002 0.000 0.250 303 V C 2.032 178.107 176.094 -0.032 0.000 1.061 303 V CA 2.325 64.603 62.300 -0.037 0.000 1.064 303 V CB -1.080 30.737 31.823 -0.010 0.000 0.670 303 V HN 0.947 nan 8.190 nan 0.000 0.461 304 E N 0.062 120.263 120.200 0.001 0.000 2.107 304 E HA -0.159 4.190 4.350 -0.002 0.000 0.191 304 E C 2.186 178.782 176.600 -0.007 0.000 0.982 304 E CA 1.482 57.887 56.400 0.009 0.000 0.809 304 E CB -0.194 29.526 29.700 0.034 0.000 0.756 304 E HN 0.714 nan 8.360 nan 0.000 0.459 305 E N 0.208 120.391 120.200 -0.028 0.000 2.072 305 E HA -0.119 4.229 4.350 -0.002 0.000 0.191 305 E C 2.001 178.543 176.600 -0.097 0.000 0.985 305 E CA 0.717 57.078 56.400 -0.064 0.000 0.801 305 E CB -0.058 29.560 29.700 -0.137 0.000 0.750 305 E HN 0.223 nan 8.360 nan 0.000 0.452 306 L N 0.810 121.928 121.223 -0.176 0.000 2.083 306 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 306 L C 2.524 179.366 176.870 -0.046 0.000 1.083 306 L CA 0.983 55.654 54.840 -0.281 0.000 0.752 306 L CB -0.388 41.344 42.059 -0.545 0.000 0.899 306 L HN 0.039 nan 8.230 nan 0.000 0.433 307 K N 0.964 121.350 120.400 -0.022 0.000 2.057 307 K HA -0.191 4.128 4.320 -0.002 0.000 0.207 307 K C 1.846 178.471 176.600 0.043 0.000 1.049 307 K CA 1.543 57.848 56.287 0.031 0.000 0.931 307 K CB -0.123 32.386 32.500 0.016 0.000 0.714 307 K HN 0.289 nan 8.250 nan 0.000 0.440 308 E N 0.022 120.237 120.200 0.024 0.000 2.118 308 E HA -0.167 4.182 4.350 -0.002 0.000 0.195 308 E C 2.034 178.661 176.600 0.045 0.000 0.992 308 E CA 1.441 57.858 56.400 0.028 0.000 0.804 308 E CB -0.191 29.519 29.700 0.017 0.000 0.741 308 E HN 0.366 nan 8.360 nan 0.000 0.458 309 I N 1.534 122.145 120.570 0.069 0.000 2.252 309 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 309 I C 1.790 177.971 176.117 0.108 0.000 1.102 309 I CA 0.944 62.309 61.300 0.108 0.000 1.385 309 I CB -0.279 37.843 38.000 0.203 0.000 1.064 309 I HN 0.013 nan 8.210 nan 0.000 0.414 310 D N 0.722 121.205 120.400 0.137 0.000 2.123 310 D HA -0.152 4.487 4.640 -0.002 0.000 0.196 310 D C 2.345 178.668 176.300 0.039 0.000 0.992 310 D CA 1.178 55.229 54.000 0.085 0.000 0.833 310 D CB -0.411 40.449 40.800 0.099 0.000 0.954 310 D HN 0.143 nan 8.370 nan 0.000 0.455 311 V N 0.970 120.908 119.914 0.038 0.000 2.295 311 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 311 V C 2.325 178.428 176.094 0.016 0.000 1.049 311 V CA 1.671 63.985 62.300 0.023 0.000 1.024 311 V CB -0.453 31.383 31.823 0.022 0.000 0.648 311 V HN 0.194 nan 8.190 nan 0.000 0.447 312 E N -0.250 119.962 120.200 0.021 0.000 2.077 312 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 312 E C 2.250 178.852 176.600 0.003 0.000 0.989 312 E CA 1.454 57.863 56.400 0.015 0.000 0.800 312 E CB -0.154 29.559 29.700 0.022 0.000 0.746 312 E HN 0.445 nan 8.360 nan 0.000 0.452 313 V N 0.962 120.875 119.914 -0.001 0.000 2.307 313 V HA -0.241 3.878 4.120 -0.002 0.000 0.245 313 V C 2.335 178.406 176.094 -0.038 0.000 1.045 313 V CA 1.748 64.029 62.300 -0.032 0.000 1.024 313 V CB -0.404 31.387 31.823 -0.054 0.000 0.651 313 V HN 0.117 nan 8.190 nan 0.000 0.449 314 R N 0.907 121.393 120.500 -0.023 0.000 2.091 314 R HA -0.186 4.153 4.340 -0.002 0.000 0.238 314 R C 2.263 178.554 176.300 -0.015 0.000 1.136 314 R CA 1.987 58.075 56.100 -0.021 0.000 0.959 314 R CB -0.600 29.696 30.300 -0.008 0.000 0.856 314 R HN 0.521 nan 8.270 nan 0.000 0.437 315 K N 0.031 120.426 120.400 -0.008 0.000 2.097 315 K HA -0.162 4.156 4.320 -0.002 0.000 0.205 315 K C 1.946 178.542 176.600 -0.007 0.000 1.050 315 K CA 1.686 57.971 56.287 -0.003 0.000 0.938 315 K CB -0.116 32.385 32.500 0.002 0.000 0.718 315 K HN 0.314 nan 8.250 nan 0.000 0.442 316 E N 0.430 120.621 120.200 -0.015 0.000 2.077 316 E HA -0.196 4.152 4.350 -0.002 0.000 0.193 316 E C 1.899 178.483 176.600 -0.027 0.000 0.989 316 E CA 1.151 57.540 56.400 -0.019 0.000 0.800 316 E CB 0.083 29.769 29.700 -0.024 0.000 0.746 316 E HN 0.228 nan 8.360 nan 0.000 0.452 317 I N 1.585 122.131 120.570 -0.041 0.000 2.179 317 I HA -0.225 3.944 4.170 -0.002 0.000 0.242 317 I C 2.323 178.432 176.117 -0.014 0.000 1.088 317 I CA 1.298 62.572 61.300 -0.044 0.000 1.357 317 I CB -1.252 36.715 38.000 -0.056 0.000 1.051 317 I HN 0.194 nan 8.210 nan 0.000 0.409 318 E N 0.881 121.077 120.200 -0.007 0.000 2.077 318 E HA -0.207 4.141 4.350 -0.002 0.000 0.193 318 E C 1.780 178.392 176.600 0.021 0.000 0.989 318 E CA 1.193 57.597 56.400 0.007 0.000 0.800 318 E CB -0.280 29.423 29.700 0.006 0.000 0.746 318 E HN 0.472 nan 8.360 nan 0.000 0.452 319 D N 0.376 120.788 120.400 0.019 0.000 2.178 319 D HA -0.081 4.558 4.640 -0.002 0.000 0.202 319 D C 1.770 178.106 176.300 0.060 0.000 0.974 319 D CA 1.277 55.297 54.000 0.034 0.000 0.841 319 D CB -0.180 40.630 40.800 0.016 0.000 0.953 319 D HN 0.157 nan 8.370 nan 0.000 0.478 320 A N 0.888 123.733 122.820 0.042 0.000 1.897 320 A HA 0.064 4.383 4.320 -0.002 0.000 0.215 320 A C 2.281 179.937 177.584 0.121 0.000 1.181 320 A CA 1.794 53.873 52.037 0.071 0.000 0.620 320 A CB -0.618 18.396 19.000 0.023 0.000 0.821 320 A HN 0.214 nan 8.150 nan 0.000 0.443 321 A N -0.848 122.012 122.820 0.066 0.000 1.969 321 A HA -0.145 4.174 4.320 -0.002 0.000 0.218 321 A C 2.119 179.739 177.584 0.059 0.000 1.169 321 A CA 2.025 54.093 52.037 0.052 0.000 0.635 321 A CB -0.429 18.585 19.000 0.023 0.000 0.810 321 A HN 0.541 nan 8.150 nan 0.000 0.445 322 Q N -0.828 119.016 119.800 0.073 0.000 2.050 322 Q HA -0.151 4.188 4.340 -0.002 0.000 0.202 322 Q C 1.692 177.744 176.000 0.086 0.000 0.980 322 Q CA 2.142 57.983 55.803 0.064 0.000 0.840 322 Q CB -0.618 28.160 28.738 0.066 0.000 0.898 322 Q HN 0.613 nan 8.270 nan 0.000 0.424 323 F N 0.271 120.218 119.950 -0.005 0.000 2.134 323 F HA -0.037 4.489 4.527 -0.002 0.000 0.299 323 F C 1.902 177.700 175.800 -0.004 0.000 1.097 323 F CA 1.584 59.583 58.000 -0.002 0.000 1.264 323 F CB -0.604 38.396 39.000 0.001 0.000 1.001 323 F HN 0.149 nan 8.300 nan 0.000 0.479 324 A N -0.396 122.463 122.820 0.065 0.000 1.972 324 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 324 A C 2.144 179.660 177.584 -0.113 0.000 1.169 324 A CA 2.165 54.179 52.037 -0.038 0.000 0.635 324 A CB -1.484 17.554 19.000 0.062 0.000 0.810 324 A HN 0.535 nan 8.150 nan 0.000 0.446 325 T N -4.059 110.446 114.554 -0.082 0.000 3.057 325 T HA 0.452 4.801 4.350 -0.002 0.000 0.254 325 T C 1.581 176.217 174.700 -0.106 0.000 1.094 325 T CA 0.982 63.035 62.100 -0.078 0.000 1.088 325 T CB 0.167 69.010 68.868 -0.042 0.000 0.934 325 T HN 0.429 nan 8.240 nan 0.000 0.497 326 A N 1.069 123.802 122.820 -0.146 0.000 2.115 326 A HA 0.299 4.618 4.320 -0.002 0.000 0.211 326 A C 0.864 178.316 177.584 -0.220 0.000 1.169 326 A CA -0.056 51.894 52.037 -0.144 0.000 0.787 326 A CB -0.368 18.572 19.000 -0.099 0.000 0.858 326 A HN 0.482 nan 8.150 nan 0.000 0.474 327 D N 1.559 121.726 120.400 -0.388 0.000 2.458 327 D HA 0.220 4.859 4.640 -0.002 0.000 0.243 327 D C -2.154 174.006 176.300 -0.235 0.000 1.146 327 D CA -1.265 52.467 54.000 -0.448 0.000 0.877 327 D CB 0.881 41.214 40.800 -0.778 0.000 1.176 327 D HN 0.197 nan 8.370 nan 0.000 0.461 328 P HA 0.061 nan 4.420 nan 0.000 0.272 328 P C -0.400 176.849 177.300 -0.085 0.000 1.230 328 P CA -0.267 62.773 63.100 -0.100 0.000 0.788 328 P CB 0.743 32.401 31.700 -0.071 0.000 0.949 329 E N 1.936 122.097 120.200 -0.065 0.000 2.409 329 E HA 0.132 4.481 4.350 -0.002 0.000 0.257 329 E C -1.723 174.849 176.600 -0.047 0.000 1.150 329 E CA -1.445 54.924 56.400 -0.052 0.000 0.942 329 E CB -0.243 29.430 29.700 -0.045 0.000 0.979 329 E HN 0.444 nan 8.360 nan 0.000 0.447 330 P HA 0.078 nan 4.420 nan 0.000 0.271 330 P C -2.491 174.770 177.300 -0.065 0.000 1.218 330 P CA -1.100 61.970 63.100 -0.050 0.000 0.780 330 P CB -0.117 31.554 31.700 -0.048 0.000 0.901 331 P HA 0.035 nan 4.420 nan 0.000 0.271 331 P C 0.969 178.215 177.300 -0.090 0.000 1.216 331 P CA -0.386 62.670 63.100 -0.073 0.000 0.776 331 P CB 0.767 32.422 31.700 -0.074 0.000 0.881 332 L N 3.790 124.988 121.223 -0.042 0.000 2.129 332 L HA -0.213 4.126 4.340 -0.002 0.000 0.212 332 L C 2.243 179.124 176.870 0.018 0.000 1.087 332 L CA 1.946 56.781 54.840 -0.008 0.000 0.757 332 L CB -1.236 40.866 42.059 0.073 0.000 0.896 332 L HN 0.518 nan 8.230 nan 0.000 0.434 333 E N -0.971 119.227 120.200 -0.002 0.000 2.331 333 E HA -0.239 4.110 4.350 -0.002 0.000 0.199 333 E C 1.022 177.509 176.600 -0.188 0.000 1.008 333 E CA 1.462 57.864 56.400 0.003 0.000 0.843 333 E CB -0.398 29.290 29.700 -0.020 0.000 0.761 333 E HN 0.694 nan 8.360 nan 0.000 0.507 334 E N 0.568 120.525 120.200 -0.405 0.000 2.499 334 E HA 0.136 4.485 4.350 -0.002 0.000 0.199 334 E C 1.550 177.859 176.600 -0.485 0.000 1.016 334 E CA -0.276 55.584 56.400 -0.901 0.000 0.933 334 E CB 0.263 29.367 29.700 -0.993 0.000 1.050 334 E HN 0.252 nan 8.360 nan 0.000 0.462 335 L N 0.414 121.434 121.223 -0.339 0.000 2.079 335 L HA -0.103 4.236 4.340 -0.002 0.000 0.210 335 L C 1.882 178.577 176.870 -0.291 0.000 1.081 335 L CA 1.693 56.303 54.840 -0.383 0.000 0.752 335 L CB -0.070 41.536 42.059 -0.754 0.000 0.896 335 L HN 0.220 nan 8.230 nan 0.000 0.433 336 G N -1.963 106.720 108.800 -0.195 0.000 3.141 336 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.218 336 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.218 336 G C -0.047 174.853 174.900 -0.001 0.000 1.170 336 G CA -0.426 44.620 45.100 -0.090 0.000 0.769 336 G HN 0.178 nan 8.290 nan 0.000 0.546 337 Y N 0.866 121.012 120.300 -0.257 0.000 2.480 337 Y HA 0.184 4.733 4.550 -0.002 0.000 0.338 337 Y C 1.285 176.968 175.900 -0.363 0.000 1.220 337 Y CA -0.683 57.157 58.100 -0.433 0.000 1.430 337 Y CB 0.292 38.388 38.460 -0.607 0.000 1.311 337 Y HN 0.422 nan 8.280 nan 0.000 0.575 338 H N 1.471 120.575 119.070 0.058 0.000 2.819 338 H HA -0.194 4.361 4.556 -0.002 0.000 0.315 338 H C 0.781 176.105 175.328 -0.005 0.000 1.242 338 H CA 0.875 56.941 56.048 0.030 0.000 1.157 338 H CB -1.740 28.047 29.762 0.041 0.000 1.451 338 H HN 0.713 nan 8.280 nan 0.000 0.430 339 I N -1.221 119.363 120.570 0.024 0.000 2.494 339 I HA -0.067 4.101 4.170 -0.002 0.000 0.250 339 I C 0.393 176.417 176.117 -0.155 0.000 1.112 339 I CA 1.029 62.259 61.300 -0.116 0.000 1.438 339 I CB 0.203 38.085 38.000 -0.197 0.000 1.111 339 I HN 0.007 nan 8.210 nan 0.000 0.431 340 Y N -0.474 119.936 120.300 0.183 0.000 2.499 340 Y HA 0.412 4.961 4.550 -0.002 0.000 0.347 340 Y C 0.238 176.199 175.900 0.102 0.000 0.987 340 Y CA -1.512 56.659 58.100 0.118 0.000 1.044 340 Y CB 1.631 40.147 38.460 0.094 0.000 1.245 340 Y HN -0.271 nan 8.280 nan 0.000 0.461 341 S N 0.844 116.688 115.700 0.239 0.000 2.585 341 S HA 0.454 4.923 4.470 -0.002 0.000 0.277 341 S C 0.018 174.679 174.600 0.102 0.000 1.241 341 S CA -0.050 58.235 58.200 0.141 0.000 1.041 341 S CB 0.172 63.424 63.200 0.088 0.000 0.987 341 S HN 0.821 nan 8.310 nan 0.000 0.512 342 S N 2.084 117.830 115.700 0.077 0.000 3.631 342 S HA -0.133 4.336 4.470 -0.002 0.000 0.366 342 S C -0.787 173.837 174.600 0.038 0.000 0.993 342 S CA 1.106 59.334 58.200 0.046 0.000 1.167 342 S CB -1.646 61.568 63.200 0.024 0.000 0.909 342 S HN 0.806 nan 8.310 nan 0.000 0.478 343 D N 0.859 121.303 120.400 0.072 0.000 2.490 343 D HA 0.614 5.253 4.640 -0.002 0.000 0.232 343 D C -2.016 174.339 176.300 0.092 0.000 1.053 343 D CA -1.308 52.730 54.000 0.064 0.000 0.914 343 D CB 1.014 41.865 40.800 0.086 0.000 1.431 343 D HN 0.097 nan 8.370 nan 0.000 0.483 344 P HA 0.261 nan 4.420 nan 0.000 0.274 344 P C -2.533 174.868 177.300 0.169 0.000 1.246 344 P CA -0.980 62.169 63.100 0.082 0.000 0.795 344 P CB -0.350 31.382 31.700 0.054 0.000 1.006 345 P HA 0.184 nan 4.420 nan 0.000 0.272 345 P C -0.782 176.656 177.300 0.230 0.000 1.223 345 P CA 0.313 63.465 63.100 0.088 0.000 0.784 345 P CB 0.280 31.962 31.700 -0.029 0.000 0.923 346 F N -2.185 117.769 119.950 0.005 0.000 2.745 346 F HA 0.604 5.130 4.527 -0.002 0.000 0.316 346 F C -0.963 174.860 175.800 0.038 0.000 1.155 346 F CA -1.284 56.732 58.000 0.028 0.000 0.937 346 F CB 1.234 40.265 39.000 0.052 0.000 1.361 346 F HN 0.155 nan 8.300 nan 0.000 0.472 347 E N 1.111 121.395 120.200 0.140 0.000 2.204 347 E HA 0.649 4.998 4.350 -0.002 0.000 0.276 347 E C -1.398 175.277 176.600 0.125 0.000 0.974 347 E CA -1.168 55.255 56.400 0.038 0.000 0.815 347 E CB 2.700 32.433 29.700 0.056 0.000 1.119 347 E HN 0.472 nan 8.360 nan 0.000 0.393 348 V N 2.566 122.520 119.914 0.066 0.000 2.680 348 V HA 0.338 4.456 4.120 -0.002 0.000 0.309 348 V C -0.020 176.162 176.094 0.146 0.000 1.052 348 V CA -0.840 61.540 62.300 0.132 0.000 0.908 348 V CB 1.855 33.734 31.823 0.094 0.000 1.001 348 V HN 0.597 nan 8.190 nan 0.000 0.431 349 R N 1.833 122.405 120.500 0.121 0.000 2.490 349 R HA 0.536 4.875 4.340 -0.002 0.000 0.280 349 R C 0.537 176.938 176.300 0.168 0.000 1.077 349 R CA 0.386 56.540 56.100 0.090 0.000 1.065 349 R CB 0.971 31.293 30.300 0.037 0.000 1.003 349 R HN 0.938 nan 8.270 nan 0.000 0.470 350 G N 0.989 109.887 108.800 0.163 0.000 2.695 350 G HA2 0.337 4.296 3.960 -0.002 0.000 0.213 350 G HA3 0.337 4.296 3.960 -0.002 0.000 0.213 350 G C 0.490 175.481 174.900 0.152 0.000 1.406 350 G CA 0.081 45.344 45.100 0.272 0.000 1.049 350 G HN 0.714 nan 8.290 nan 0.000 0.573 351 A N -0.624 122.289 122.820 0.157 0.000 2.070 351 A HA 0.116 4.435 4.320 -0.002 0.000 0.220 351 A C 1.021 178.661 177.584 0.093 0.000 1.159 351 A CA 1.959 54.062 52.037 0.110 0.000 0.656 351 A CB -0.818 18.248 19.000 0.111 0.000 0.800 351 A HN 0.901 nan 8.150 nan 0.000 0.453 352 N N -3.068 115.688 118.700 0.094 0.000 2.610 352 N HA 0.227 4.966 4.740 -0.002 0.000 0.264 352 N C 0.140 175.618 175.510 -0.054 0.000 1.348 352 N CA -0.182 52.915 53.050 0.077 0.000 0.819 352 N CB 0.228 38.872 38.487 0.262 0.000 1.521 352 N HN 0.154 nan 8.380 nan 0.000 0.497 353 Q N -0.639 118.965 119.800 -0.328 0.000 2.368 353 Q HA -0.105 4.234 4.340 -0.002 0.000 0.210 353 Q C -0.269 175.392 176.000 -0.564 0.000 0.982 353 Q CA 1.156 56.631 55.803 -0.546 0.000 0.884 353 Q CB -0.172 28.067 28.738 -0.833 0.000 0.933 353 Q HN 0.723 nan 8.270 nan 0.000 0.460 354 W N 0.921 122.206 121.300 -0.024 0.000 3.139 354 W HA 0.353 5.013 4.660 -0.001 0.000 0.260 354 W C 0.240 176.709 176.519 -0.083 0.000 1.312 354 W CA -0.376 56.943 57.345 -0.043 0.000 1.606 354 W CB 0.328 29.767 29.460 -0.035 0.000 1.118 354 W HN 0.032 nan 8.180 nan 0.000 0.675 355 I N 1.831 122.422 120.570 0.036 0.000 2.312 355 I HA 0.179 4.348 4.170 -0.002 0.000 0.290 355 I C -0.100 175.887 176.117 -0.218 0.000 1.008 355 I CA -0.128 61.102 61.300 -0.117 0.000 1.226 355 I CB 0.776 38.727 38.000 -0.082 0.000 1.371 355 I HN -0.408 nan 8.210 nan 0.000 0.468 356 K N 6.519 126.723 120.400 -0.326 0.000 2.345 356 K HA 0.603 4.922 4.320 -0.002 0.000 0.255 356 K C -1.319 175.038 176.600 -0.405 0.000 0.934 356 K CA -0.534 55.604 56.287 -0.247 0.000 0.801 356 K CB 2.259 34.690 32.500 -0.116 0.000 1.137 356 K HN 0.269 nan 8.250 nan 0.000 0.424 357 F N 1.770 121.709 119.950 -0.019 0.000 2.495 357 F HA 0.374 4.900 4.527 -0.002 0.000 0.327 357 F C 0.428 176.192 175.800 -0.061 0.000 1.103 357 F CA -0.953 57.028 58.000 -0.031 0.000 0.949 357 F CB 1.605 40.583 39.000 -0.037 0.000 1.142 357 F HN 0.115 nan 8.300 nan 0.000 0.457 358 K N 1.329 121.822 120.400 0.154 0.000 2.218 358 K HA 0.386 4.705 4.320 -0.002 0.000 0.276 358 K C -0.353 176.230 176.600 -0.028 0.000 1.022 358 K CA -0.379 55.927 56.287 0.031 0.000 0.946 358 K CB 1.450 33.995 32.500 0.076 0.000 1.000 358 K HN 0.491 nan 8.250 nan 0.000 0.468 359 S N 2.405 117.877 115.700 -0.380 0.000 2.596 359 S HA 0.381 4.850 4.470 -0.002 0.000 0.318 359 S C -0.832 173.402 174.600 -0.610 0.000 1.097 359 S CA -0.833 57.015 58.200 -0.586 0.000 1.080 359 S CB 0.561 63.062 63.200 -1.164 0.000 0.991 359 S HN 0.406 nan 8.310 nan 0.000 0.471 360 V N 2.958 122.424 119.914 -0.747 0.000 2.715 360 V HA 0.766 4.885 4.120 -0.002 0.000 0.310 360 V C 0.403 176.241 176.094 -0.425 0.000 1.054 360 V CA -0.669 61.277 62.300 -0.590 0.000 0.928 360 V CB 1.355 32.705 31.823 -0.789 0.000 1.007 360 V HN 0.741 nan 8.190 nan 0.000 0.437 361 S N 0.000 115.619 115.700 -0.135 0.000 2.498 361 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 361 S CA 0.000 58.219 58.200 0.032 0.000 1.107 361 S CB 0.000 63.252 63.200 0.087 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517