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 3al0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRYRPVIGLE IHVQLSTKTK AFCSCPADVF ELPPNTAICP VCTGQPGALP DATA SEQUENCE VPNEEMIRFA VKTALALNCK IHKYSRFDRK NYFYPDLPKG YQISQYFYPI DATA SEQUENCE ATEGFLEIDG DEGRKKVRIR RLHLEEDAGK LVHEGDSITR ASYSLVDMNR DATA SEQUENCE CGVPLIEIVT EPDISSPREA RVFMEKLRSI VRYLGVSTGD MEKGALRCDA DATA SEQUENCE NISVVDTETG RQSNRVEVKN MNSFRFVERA LEYEFERIVK AMERGEDVER DATA SEQUENCE ETRGWDMATK ITVSMRGKEE ESDYRYFPEP DIPPVVLSDE YLEEVKKELP DATA SEQUENCE ELPDEKAERF MREYGLPEYD AKVLTSSKEL AEFFEECVKV VNRPKDLSNW DATA SEQUENCE IMTEVLRELN ERNIEITESK LTPQHFADLF KLMDEGKISI KIAKEIFPEV DATA SEQUENCE FETGKMPSQI VEEKGLTQIN DEKLIEELVK KAMEQNPKAV QDYKSGKKKA DATA SEQUENCE AGFFVGYVMR ETKGKANPEL TNRIIQKLLE GE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 R N 0.235 120.716 120.500 -0.031 0.000 2.057 2 R HA 0.139 4.480 4.340 0.002 0.000 0.229 2 R C -0.216 175.983 176.300 -0.167 0.000 1.136 2 R CA 1.420 57.425 56.100 -0.159 0.000 0.952 2 R CB -0.179 29.943 30.300 -0.296 0.000 0.848 2 R HN 0.276 nan 8.270 nan 0.000 0.430 3 Y N 0.210 120.544 120.300 0.056 0.000 2.334 3 Y HA 0.390 4.941 4.550 0.002 0.000 0.328 3 Y C 0.199 176.192 175.900 0.155 0.000 1.130 3 Y CA -1.179 56.967 58.100 0.075 0.000 1.163 3 Y CB 1.030 39.501 38.460 0.018 0.000 1.207 3 Y HN -0.113 nan 8.280 nan 0.000 0.471 4 R N 5.533 126.226 120.500 0.320 0.000 2.265 4 R HA 0.452 4.793 4.340 0.002 0.000 0.328 4 R C -3.061 173.361 176.300 0.203 0.000 0.969 4 R CA -1.863 54.362 56.100 0.209 0.000 0.832 4 R CB 1.050 31.424 30.300 0.123 0.000 1.139 4 R HN 0.365 nan 8.270 nan 0.000 0.457 5 P HA 0.153 nan 4.420 nan 0.000 0.300 5 P C -1.076 176.222 177.300 -0.003 0.000 1.326 5 P CA -0.479 62.668 63.100 0.078 0.000 0.844 5 P CB 2.039 33.617 31.700 -0.203 0.000 0.992 6 V N 6.051 125.970 119.914 0.009 0.000 2.378 6 V HA 0.373 4.494 4.120 0.002 0.000 0.288 6 V C 0.117 176.195 176.094 -0.028 0.000 1.016 6 V CA -0.647 61.643 62.300 -0.017 0.000 0.840 6 V CB 0.865 32.685 31.823 -0.005 0.000 0.994 6 V HN 0.473 nan 8.190 nan 0.000 0.431 7 I N 4.588 125.126 120.570 -0.053 0.000 2.441 7 I HA 0.756 4.927 4.170 0.002 0.000 0.295 7 I C 0.461 176.541 176.117 -0.062 0.000 0.994 7 I CA -0.367 60.901 61.300 -0.053 0.000 1.144 7 I CB 2.116 40.075 38.000 -0.069 0.000 1.314 7 I HN 0.691 nan 8.210 nan 0.000 0.445 8 G N 6.638 115.411 108.800 -0.045 0.000 2.719 8 G HA2 0.627 4.588 3.960 0.002 0.000 0.298 8 G HA3 0.627 4.588 3.960 0.002 0.000 0.298 8 G C -1.495 173.392 174.900 -0.021 0.000 1.433 8 G CA -0.392 44.676 45.100 -0.053 0.000 1.034 8 G HN 0.333 nan 8.290 nan 0.000 0.517 9 L N -0.891 120.327 121.223 -0.008 0.000 2.333 9 L HA 0.805 5.146 4.340 0.002 0.000 0.269 9 L C -0.150 176.749 176.870 0.047 0.000 1.010 9 L CA -1.684 53.178 54.840 0.037 0.000 0.818 9 L CB 1.270 43.379 42.059 0.083 0.000 1.306 9 L HN 0.420 nan 8.230 nan 0.000 0.430 10 E N 2.347 122.573 120.200 0.043 0.000 2.191 10 E HA 0.624 4.975 4.350 0.002 0.000 0.278 10 E C -0.864 175.758 176.600 0.037 0.000 0.972 10 E CA -0.302 56.115 56.400 0.028 0.000 0.804 10 E CB 2.615 32.331 29.700 0.027 0.000 1.110 10 E HN 0.582 nan 8.360 nan 0.000 0.394 11 I N 2.279 122.843 120.570 -0.011 0.000 2.533 11 I HA 0.233 4.404 4.170 0.002 0.000 0.290 11 I C -0.555 175.495 176.117 -0.113 0.000 1.056 11 I CA -0.719 60.576 61.300 -0.008 0.000 1.057 11 I CB 1.572 39.579 38.000 0.012 0.000 1.240 11 I HN 0.420 nan 8.210 nan 0.000 0.423 12 H N 3.939 122.998 119.070 -0.019 0.000 2.502 12 H HA 0.698 5.255 4.556 0.001 0.000 0.338 12 H C -0.860 174.451 175.328 -0.029 0.000 1.155 12 H CA -0.348 55.684 56.048 -0.027 0.000 1.237 12 H CB 2.052 31.807 29.762 -0.013 0.000 1.534 12 H HN 0.184 nan 8.280 nan 0.000 0.523 13 V N 2.253 122.219 119.914 0.088 0.000 2.623 13 V HA 0.190 4.311 4.120 0.002 0.000 0.304 13 V C -0.495 175.629 176.094 0.050 0.000 1.054 13 V CA -1.004 61.324 62.300 0.046 0.000 0.882 13 V CB 1.775 33.607 31.823 0.014 0.000 1.002 13 V HN 0.719 nan 8.190 nan 0.000 0.424 14 Q N 3.002 122.824 119.800 0.037 0.000 2.294 14 Q HA 0.486 4.827 4.340 0.002 0.000 0.257 14 Q C -1.244 174.778 176.000 0.037 0.000 0.955 14 Q CA -0.681 55.138 55.803 0.027 0.000 0.936 14 Q CB 1.337 30.079 28.738 0.008 0.000 1.188 14 Q HN 0.512 nan 8.270 nan 0.000 0.420 15 L N 2.177 123.422 121.223 0.037 0.000 2.305 15 L HA 0.134 4.475 4.340 0.002 0.000 0.281 15 L C 0.608 177.500 176.870 0.036 0.000 1.085 15 L CA 0.267 55.158 54.840 0.085 0.000 0.813 15 L CB 1.468 43.565 42.059 0.063 0.000 1.157 15 L HN 0.577 nan 8.230 nan 0.000 0.436 16 S N -0.296 115.492 115.700 0.146 0.000 3.864 16 S HA 0.124 4.595 4.470 0.002 0.000 0.202 16 S C 0.733 175.338 174.600 0.009 0.000 1.402 16 S CA -0.296 57.964 58.200 0.099 0.000 1.072 16 S CB -1.070 62.221 63.200 0.151 0.000 1.383 16 S HN 0.787 nan 8.310 nan 0.000 0.458 17 T N 0.139 114.567 114.554 -0.209 0.000 2.889 17 T HA 0.422 4.773 4.350 0.002 0.000 0.340 17 T C 0.689 175.293 174.700 -0.160 0.000 1.145 17 T CA -0.207 61.671 62.100 -0.371 0.000 0.986 17 T CB 0.582 69.175 68.868 -0.458 0.000 1.461 17 T HN 0.407 nan 8.240 nan 0.000 0.541 18 K N -0.565 119.744 120.400 -0.152 0.000 3.334 18 K HA 0.310 4.631 4.320 0.002 0.000 0.249 18 K C 0.585 177.141 176.600 -0.073 0.000 1.231 18 K CA -0.285 55.957 56.287 -0.075 0.000 1.266 18 K CB -0.707 31.764 32.500 -0.049 0.000 2.012 18 K HN 0.530 nan 8.250 nan 0.000 0.440 19 T N 3.111 117.624 114.554 -0.069 0.000 2.903 19 T HA -0.077 4.274 4.350 0.002 0.000 0.299 19 T C 0.657 175.302 174.700 -0.092 0.000 1.041 19 T CA 0.721 62.783 62.100 -0.064 0.000 1.138 19 T CB 0.289 69.122 68.868 -0.058 0.000 1.040 19 T HN 0.160 nan 8.240 nan 0.000 0.524 20 K N 1.413 121.770 120.400 -0.072 0.000 2.675 20 K HA 0.129 4.450 4.320 0.002 0.000 0.326 20 K C 1.744 178.256 176.600 -0.147 0.000 0.935 20 K CA 0.746 56.982 56.287 -0.085 0.000 1.085 20 K CB -0.248 32.226 32.500 -0.044 0.000 1.096 20 K HN 0.656 nan 8.250 nan 0.000 0.644 21 A N -0.404 122.314 122.820 -0.170 0.000 1.999 21 A HA 0.196 4.517 4.320 0.002 0.000 0.200 21 A C 0.702 177.887 177.584 -0.665 0.000 1.363 21 A CA 0.314 52.116 52.037 -0.392 0.000 0.844 21 A CB 0.428 19.220 19.000 -0.347 0.000 0.954 21 A HN 0.430 nan 8.150 nan 0.000 0.481 22 F N -0.214 119.711 119.950 -0.043 0.000 2.733 22 F HA 0.348 4.876 4.527 0.003 0.000 0.380 22 F C 0.336 176.118 175.800 -0.031 0.000 1.324 22 F CA -0.578 57.391 58.000 -0.052 0.000 1.178 22 F CB 0.953 39.899 39.000 -0.089 0.000 1.093 22 F HN 0.528 nan 8.300 nan 0.000 0.512 23 C N -3.320 116.028 119.300 0.080 0.000 3.279 23 C HA 0.623 5.084 4.460 0.002 0.000 0.362 23 C C 0.389 175.389 174.990 0.015 0.000 1.706 23 C CA -0.434 58.617 59.018 0.055 0.000 1.128 23 C CB 1.134 28.908 27.740 0.056 0.000 1.990 23 C HN -0.030 nan 8.230 nan 0.000 0.416 24 S N -0.296 115.412 115.700 0.013 0.000 2.741 24 S HA 0.440 4.911 4.470 0.002 0.000 0.247 24 S C -0.162 174.437 174.600 -0.001 0.000 1.050 24 S CA -0.167 58.035 58.200 0.003 0.000 1.025 24 S CB -0.727 62.478 63.200 0.008 0.000 0.897 24 S HN 0.767 nan 8.310 nan 0.000 0.508 25 C N 3.128 122.427 119.300 -0.003 0.000 2.364 25 C HA 0.582 5.043 4.460 0.002 0.000 0.356 25 C C -2.391 172.592 174.990 -0.011 0.000 1.201 25 C CA -1.619 57.396 59.018 -0.004 0.000 2.227 25 C CB 0.904 28.644 27.740 0.000 0.000 2.387 25 C HN 0.375 nan 8.230 nan 0.000 0.546 26 P HA 0.179 nan 4.420 nan 0.000 0.267 26 P C -0.344 176.952 177.300 -0.008 0.000 1.205 26 P CA 0.436 63.531 63.100 -0.009 0.000 0.765 26 P CB 0.560 32.261 31.700 0.001 0.000 0.828 27 A N 2.494 125.303 122.820 -0.019 0.000 2.390 27 A HA 0.055 4.376 4.320 0.002 0.000 0.232 27 A C 0.757 178.343 177.584 0.003 0.000 1.233 27 A CA 0.210 52.238 52.037 -0.015 0.000 0.907 27 A CB -0.286 18.687 19.000 -0.045 0.000 0.967 27 A HN 0.469 nan 8.150 nan 0.000 0.512 28 D N 1.027 121.433 120.400 0.011 0.000 2.524 28 D HA 0.182 4.824 4.640 0.002 0.000 0.222 28 D C -0.682 175.655 176.300 0.062 0.000 1.142 28 D CA 0.196 54.215 54.000 0.033 0.000 0.973 28 D CB 0.896 41.710 40.800 0.023 0.000 1.025 28 D HN 0.049 nan 8.370 nan 0.000 0.519 29 V N 5.464 125.432 119.914 0.090 0.000 2.759 29 V HA 0.152 4.273 4.120 0.002 0.000 0.342 29 V C 0.226 176.412 176.094 0.154 0.000 1.228 29 V CA -0.527 61.828 62.300 0.092 0.000 1.302 29 V CB -0.303 31.551 31.823 0.052 0.000 1.496 29 V HN 0.292 nan 8.190 nan 0.000 0.628 30 F N 2.022 121.971 119.950 -0.001 0.000 2.044 30 F HA 0.220 4.746 4.527 -0.002 0.000 0.287 30 F C 1.680 177.479 175.800 -0.001 0.000 1.155 30 F CA 1.515 59.515 58.000 0.000 0.000 1.152 30 F CB 0.002 39.004 39.000 0.003 0.000 1.013 30 F HN 0.318 nan 8.300 nan 0.000 0.478 31 E N 0.984 121.206 120.200 0.038 0.000 2.888 31 E HA 0.076 4.427 4.350 0.002 0.000 0.271 31 E C -1.181 175.392 176.600 -0.045 0.000 1.527 31 E CA 0.029 56.386 56.400 -0.071 0.000 1.700 31 E CB -0.689 29.017 29.700 0.009 0.000 1.410 31 E HN 0.034 nan 8.360 nan 0.000 0.445 32 L N 1.163 122.351 121.223 -0.059 0.000 2.333 32 L HA 0.410 4.751 4.340 0.002 0.000 0.280 32 L C -2.252 174.587 176.870 -0.052 0.000 1.004 32 L CA -2.529 52.291 54.840 -0.033 0.000 0.820 32 L CB 1.294 43.350 42.059 -0.005 0.000 1.247 32 L HN 0.009 nan 8.230 nan 0.000 0.416 33 P HA 0.108 nan 4.420 nan 0.000 0.267 33 P C -2.524 174.754 177.300 -0.036 0.000 1.201 33 P CA -0.770 62.306 63.100 -0.040 0.000 0.775 33 P CB -0.241 31.443 31.700 -0.027 0.000 0.854 34 P HA -0.085 nan 4.420 nan 0.000 0.265 34 P C -0.191 177.095 177.300 -0.024 0.000 1.187 34 P CA 0.560 63.640 63.100 -0.033 0.000 0.766 34 P CB -0.061 31.620 31.700 -0.032 0.000 0.820 35 N N 0.383 119.070 118.700 -0.022 0.000 2.689 35 N HA -0.167 4.574 4.740 0.002 0.000 0.263 35 N C 0.572 176.074 175.510 -0.014 0.000 0.987 35 N CA 1.457 54.496 53.050 -0.017 0.000 0.782 35 N CB -1.301 37.175 38.487 -0.019 0.000 0.903 35 N HN 0.604 nan 8.380 nan 0.000 0.547 36 T N -4.854 109.693 114.554 -0.012 0.000 2.985 36 T HA 0.407 4.758 4.350 0.002 0.000 0.254 36 T C 0.974 175.671 174.700 -0.004 0.000 1.021 36 T CA 0.445 62.540 62.100 -0.008 0.000 0.957 36 T CB 0.605 69.468 68.868 -0.008 0.000 1.047 36 T HN 0.354 nan 8.240 nan 0.000 0.511 37 A N 2.764 125.582 122.820 -0.003 0.000 3.106 37 A HA 0.626 4.947 4.320 0.002 0.000 0.306 37 A C 0.584 178.167 177.584 -0.001 0.000 1.192 37 A CA -0.894 51.143 52.037 -0.000 0.000 0.994 37 A CB -0.597 18.406 19.000 0.004 0.000 1.107 37 A HN 0.668 nan 8.150 nan 0.000 0.585 38 I N -1.860 118.707 120.570 -0.004 0.000 2.577 38 I HA 0.750 4.921 4.170 0.002 0.000 0.300 38 I C -0.153 175.962 176.117 -0.003 0.000 0.990 38 I CA -0.948 60.349 61.300 -0.006 0.000 1.283 38 I CB 0.536 38.530 38.000 -0.010 0.000 1.411 38 I HN 0.458 nan 8.210 nan 0.000 0.515 39 C N 3.510 122.809 119.300 -0.002 0.000 3.086 39 C HA 0.579 5.040 4.460 0.002 0.000 0.311 39 C C -1.853 173.136 174.990 -0.002 0.000 1.260 39 C CA -1.132 57.887 59.018 0.000 0.000 1.426 39 C CB 1.450 29.193 27.740 0.006 0.000 1.826 39 C HN 0.702 nan 8.230 nan 0.000 0.474 40 P HA -0.186 nan 4.420 nan 0.000 0.219 40 P C 1.578 178.874 177.300 -0.007 0.000 1.153 40 P CA 1.696 64.793 63.100 -0.005 0.000 0.865 40 P CB 0.177 31.876 31.700 -0.002 0.000 0.788 41 V N -0.345 119.570 119.914 0.002 0.000 2.300 41 V HA -0.172 3.949 4.120 0.002 0.000 0.241 41 V C 2.429 178.525 176.094 0.004 0.000 1.034 41 V CA 2.014 64.318 62.300 0.007 0.000 1.021 41 V CB -1.102 30.737 31.823 0.027 0.000 0.662 41 V HN 0.239 nan 8.190 nan 0.000 0.458 42 C N -1.572 117.738 119.300 0.016 0.000 2.485 42 C HA -0.010 4.451 4.460 0.002 0.000 0.283 42 C C 2.276 177.260 174.990 -0.011 0.000 1.478 42 C CA 0.795 59.825 59.018 0.020 0.000 1.741 42 C CB -1.827 25.930 27.740 0.029 0.000 1.675 42 C HN 0.513 nan 8.230 nan 0.000 0.573 43 T N -0.650 113.890 114.554 -0.023 0.000 3.054 43 T HA 0.397 4.748 4.350 0.002 0.000 0.255 43 T C 1.512 176.176 174.700 -0.060 0.000 1.035 43 T CA 1.105 63.183 62.100 -0.037 0.000 0.941 43 T CB -0.383 68.469 68.868 -0.027 0.000 1.026 43 T HN 1.100 nan 8.240 nan 0.000 0.533 44 G N 1.825 110.583 108.800 -0.070 0.000 2.143 44 G HA2 -0.247 3.714 3.960 0.002 0.000 0.248 44 G HA3 -0.247 3.714 3.960 0.002 0.000 0.248 44 G C 0.035 174.886 174.900 -0.080 0.000 0.991 44 G CA 0.380 45.416 45.100 -0.107 0.000 0.689 44 G HN 0.558 nan 8.290 nan 0.000 0.522 45 Q N 0.801 120.570 119.800 -0.051 0.000 2.469 45 Q HA 0.381 4.722 4.340 0.002 0.000 0.279 45 Q C -1.455 174.525 176.000 -0.034 0.000 1.097 45 Q CA -0.251 55.530 55.803 -0.036 0.000 0.951 45 Q CB 0.419 29.142 28.738 -0.024 0.000 1.297 45 Q HN 0.376 nan 8.270 nan 0.000 0.465 46 P HA 0.143 nan 4.420 nan 0.000 0.275 46 P C -0.339 176.954 177.300 -0.011 0.000 1.227 46 P CA 0.461 63.550 63.100 -0.018 0.000 0.781 46 P CB 0.692 32.384 31.700 -0.013 0.000 0.906 47 G N 1.117 109.914 108.800 -0.005 0.000 2.256 47 G HA2 0.042 4.003 3.960 0.002 0.000 0.272 47 G HA3 0.042 4.003 3.960 0.002 0.000 0.272 47 G C 0.086 174.987 174.900 0.000 0.000 1.076 47 G CA -0.025 45.075 45.100 0.000 0.000 0.882 47 G HN 0.869 nan 8.290 nan 0.000 0.497 48 A N -0.248 122.571 122.820 -0.001 0.000 2.342 48 A HA 0.928 5.249 4.320 0.002 0.000 0.323 48 A C -0.170 177.417 177.584 0.005 0.000 1.125 48 A CA -0.625 51.412 52.037 0.000 0.000 0.785 48 A CB 1.419 20.414 19.000 -0.007 0.000 1.221 48 A HN 0.863 nan 8.150 nan 0.000 0.463 49 L N 2.331 123.558 121.223 0.006 0.000 2.370 49 L HA 0.546 4.887 4.340 0.002 0.000 0.266 49 L C -2.501 174.368 176.870 -0.000 0.000 1.002 49 L CA -2.115 52.724 54.840 -0.001 0.000 0.818 49 L CB 2.685 44.745 42.059 0.003 0.000 1.325 49 L HN 0.457 nan 8.230 nan 0.000 0.418 50 P HA 0.205 nan 4.420 nan 0.000 0.286 50 P C -0.980 176.364 177.300 0.072 0.000 1.269 50 P CA -0.461 62.624 63.100 -0.025 0.000 0.787 50 P CB 1.305 32.776 31.700 -0.382 0.000 0.920 51 V N 1.281 121.299 119.914 0.173 0.000 2.304 51 V HA 0.471 4.592 4.120 0.002 0.000 0.278 51 V C -2.642 173.583 176.094 0.217 0.000 1.018 51 V CA -2.993 59.403 62.300 0.161 0.000 0.814 51 V CB 0.802 32.683 31.823 0.097 0.000 1.021 51 V HN 0.298 nan 8.190 nan 0.000 0.440 52 P HA 0.026 nan 4.420 nan 0.000 0.258 52 P C -0.198 177.160 177.300 0.096 0.000 1.172 52 P CA 0.636 63.891 63.100 0.258 0.000 0.762 52 P CB 0.138 32.036 31.700 0.329 0.000 0.764 53 N N 2.805 121.493 118.700 -0.021 0.000 2.497 53 N HA -0.045 4.697 4.740 0.002 0.000 0.271 53 N C 1.112 176.615 175.510 -0.012 0.000 1.142 53 N CA 0.109 53.133 53.050 -0.044 0.000 0.965 53 N CB 0.420 38.830 38.487 -0.128 0.000 1.077 53 N HN 0.324 nan 8.380 nan 0.000 0.462 54 E N 3.003 123.211 120.200 0.013 0.000 2.007 54 E HA -0.258 4.093 4.350 0.002 0.000 0.194 54 E C 0.892 177.516 176.600 0.040 0.000 0.999 54 E CA 1.339 57.766 56.400 0.045 0.000 0.811 54 E CB -0.138 29.599 29.700 0.062 0.000 0.762 54 E HN 0.830 nan 8.360 nan 0.000 0.450 55 E N 0.388 120.587 120.200 -0.001 0.000 2.136 55 E HA -0.259 4.092 4.350 0.002 0.000 0.202 55 E C 2.289 178.804 176.600 -0.143 0.000 1.019 55 E CA 2.060 58.429 56.400 -0.051 0.000 0.819 55 E CB -0.331 29.265 29.700 -0.174 0.000 0.739 55 E HN 0.351 nan 8.360 nan 0.000 0.458 56 M N -0.108 119.389 119.600 -0.172 0.000 2.195 56 M HA -0.206 4.275 4.480 0.002 0.000 0.260 56 M C 1.745 178.054 176.300 0.015 0.000 1.066 56 M CA 1.467 56.678 55.300 -0.149 0.000 1.089 56 M CB -0.048 32.457 32.600 -0.158 0.000 1.377 56 M HN 0.160 nan 8.290 nan 0.000 0.411 57 I N 0.157 120.767 120.570 0.066 0.000 2.339 57 I HA -0.086 4.085 4.170 0.002 0.000 0.245 57 I C 2.502 178.723 176.117 0.174 0.000 1.096 57 I CA 0.908 62.276 61.300 0.114 0.000 1.408 57 I CB -0.505 37.557 38.000 0.103 0.000 1.092 57 I HN 0.258 nan 8.210 nan 0.000 0.423 58 R N 0.569 121.200 120.500 0.220 0.000 2.133 58 R HA -0.245 4.096 4.340 0.002 0.000 0.245 58 R C 2.218 178.680 176.300 0.269 0.000 1.137 58 R CA 2.170 58.422 56.100 0.253 0.000 0.947 58 R CB -1.122 29.359 30.300 0.301 0.000 0.865 58 R HN 0.319 nan 8.270 nan 0.000 0.437 59 F N -0.232 119.728 119.950 0.018 0.000 2.095 59 F HA -0.218 4.309 4.527 0.000 0.000 0.298 59 F C 2.490 178.292 175.800 0.003 0.000 1.104 59 F CA 0.902 58.904 58.000 0.002 0.000 1.232 59 F CB -0.520 38.477 39.000 -0.004 0.000 0.987 59 F HN 0.255 nan 8.300 nan 0.000 0.475 60 A N 0.255 123.200 122.820 0.208 0.000 1.865 60 A HA -0.236 4.085 4.320 0.002 0.000 0.217 60 A C 2.337 179.966 177.584 0.075 0.000 1.191 60 A CA 2.303 54.407 52.037 0.112 0.000 0.623 60 A CB -1.490 17.565 19.000 0.093 0.000 0.826 60 A HN 0.339 nan 8.150 nan 0.000 0.444 61 V N -0.805 119.160 119.914 0.085 0.000 2.332 61 V HA -0.312 3.809 4.120 0.002 0.000 0.248 61 V C 2.052 178.157 176.094 0.019 0.000 1.055 61 V CA 2.736 65.072 62.300 0.060 0.000 1.038 61 V CB -0.919 30.955 31.823 0.085 0.000 0.651 61 V HN 0.568 nan 8.190 nan 0.000 0.450 62 K N 0.927 121.326 120.400 -0.002 0.000 2.001 62 K HA -0.201 4.120 4.320 0.002 0.000 0.214 62 K C 2.471 179.041 176.600 -0.050 0.000 1.050 62 K CA 2.672 58.926 56.287 -0.055 0.000 0.934 62 K CB -0.791 31.633 32.500 -0.127 0.000 0.718 62 K HN 0.810 nan 8.250 nan 0.000 0.443 63 T N -0.954 113.578 114.554 -0.037 0.000 2.867 63 T HA -0.041 4.310 4.350 0.002 0.000 0.268 63 T C 2.034 176.719 174.700 -0.025 0.000 1.057 63 T CA 1.062 63.143 62.100 -0.033 0.000 1.136 63 T CB -0.211 68.647 68.868 -0.017 0.000 0.874 63 T HN 0.200 nan 8.240 nan 0.000 0.466 64 A N 1.458 124.274 122.820 -0.006 0.000 1.902 64 A HA 0.142 4.463 4.320 0.002 0.000 0.217 64 A C 2.300 179.871 177.584 -0.021 0.000 1.181 64 A CA 1.354 53.390 52.037 -0.001 0.000 0.623 64 A CB -0.841 18.173 19.000 0.024 0.000 0.818 64 A HN 0.447 nan 8.150 nan 0.000 0.443 65 L N -0.340 120.868 121.223 -0.025 0.000 1.961 65 L HA -0.100 4.241 4.340 0.002 0.000 0.210 65 L C 3.055 179.886 176.870 -0.065 0.000 1.072 65 L CA 2.091 56.909 54.840 -0.037 0.000 0.749 65 L CB -1.280 40.759 42.059 -0.033 0.000 0.889 65 L HN 0.384 nan 8.230 nan 0.000 0.432 66 A N -0.858 121.922 122.820 -0.068 0.000 1.958 66 A HA -0.202 4.119 4.320 0.002 0.000 0.221 66 A C 2.050 179.552 177.584 -0.137 0.000 1.178 66 A CA 1.594 53.579 52.037 -0.086 0.000 0.642 66 A CB -0.906 18.055 19.000 -0.065 0.000 0.816 66 A HN 0.398 nan 8.150 nan 0.000 0.453 67 L N -0.383 120.767 121.223 -0.121 0.000 2.645 67 L HA -0.013 4.328 4.340 0.002 0.000 0.235 67 L C -0.125 176.609 176.870 -0.226 0.000 1.150 67 L CA 0.093 54.838 54.840 -0.159 0.000 0.911 67 L CB -0.935 41.084 42.059 -0.068 0.000 1.077 67 L HN 0.479 nan 8.230 nan 0.000 0.438 68 N N -0.689 117.882 118.700 -0.214 0.000 2.727 68 N HA -0.183 4.558 4.740 0.002 0.000 0.249 68 N C -0.202 175.281 175.510 -0.044 0.000 1.048 68 N CA 0.598 53.548 53.050 -0.167 0.000 0.714 68 N CB -2.017 36.239 38.487 -0.383 0.000 0.959 68 N HN 0.274 nan 8.380 nan 0.000 0.544 69 C N 1.789 121.073 119.300 -0.028 0.000 2.285 69 C HA 0.169 4.630 4.460 0.002 0.000 0.335 69 C C 1.014 176.010 174.990 0.010 0.000 1.267 69 C CA -1.253 57.772 59.018 0.011 0.000 1.762 69 C CB 0.489 28.240 27.740 0.018 0.000 2.365 69 C HN 0.136 nan 8.230 nan 0.000 0.527 70 K N 4.557 124.963 120.400 0.009 0.000 2.405 70 K HA 0.003 4.324 4.320 0.002 0.000 0.273 70 K C 0.417 176.991 176.600 -0.043 0.000 1.116 70 K CA 0.454 56.721 56.287 -0.033 0.000 1.155 70 K CB 0.029 32.498 32.500 -0.053 0.000 0.858 70 K HN 0.757 nan 8.250 nan 0.000 0.477 71 I N -0.413 120.129 120.570 -0.046 0.000 3.191 71 I HA 0.116 4.287 4.170 0.002 0.000 0.210 71 I C -0.047 176.025 176.117 -0.074 0.000 1.343 71 I CA -0.228 61.073 61.300 0.002 0.000 0.679 71 I CB 0.280 38.297 38.000 0.029 0.000 1.798 71 I HN 0.525 nan 8.210 nan 0.000 0.943 72 H N -0.423 118.661 119.070 0.023 0.000 2.750 72 H HA 0.230 4.787 4.556 0.002 0.000 0.261 72 H C 0.143 175.502 175.328 0.051 0.000 1.387 72 H CA -0.367 55.695 56.048 0.023 0.000 1.557 72 H CB 0.634 30.395 29.762 -0.002 0.000 1.756 72 H HN 0.623 nan 8.280 nan 0.000 0.580 73 K N 0.174 120.653 120.400 0.130 0.000 2.413 73 K HA -0.383 3.938 4.320 0.002 0.000 0.205 73 K C 0.236 176.974 176.600 0.230 0.000 0.830 73 K CA 1.957 58.333 56.287 0.147 0.000 0.991 73 K CB -0.700 31.871 32.500 0.119 0.000 1.171 73 K HN 0.453 nan 8.250 nan 0.000 0.553 74 Y N 1.025 121.397 120.300 0.120 0.000 2.387 74 Y HA 0.331 4.882 4.550 0.002 0.000 0.330 74 Y C -0.606 175.377 175.900 0.137 0.000 1.133 74 Y CA -0.589 57.584 58.100 0.121 0.000 1.152 74 Y CB 2.095 40.638 38.460 0.138 0.000 1.215 74 Y HN 0.292 nan 8.280 nan 0.000 0.466 75 S N 5.928 121.396 115.700 -0.386 0.000 2.616 75 S HA 0.331 4.802 4.470 0.002 0.000 0.276 75 S C -1.535 172.797 174.600 -0.446 0.000 1.159 75 S CA -0.831 57.197 58.200 -0.287 0.000 1.000 75 S CB 0.767 63.864 63.200 -0.171 0.000 1.117 75 S HN 0.877 nan 8.310 nan 0.000 0.464 76 R N 3.467 123.772 120.500 -0.325 0.000 2.573 76 R HA 0.641 4.982 4.340 0.002 0.000 0.272 76 R C -1.256 174.937 176.300 -0.179 0.000 1.009 76 R CA -0.480 55.431 56.100 -0.315 0.000 1.059 76 R CB 0.802 30.853 30.300 -0.414 0.000 1.112 76 R HN 0.605 nan 8.270 nan 0.000 0.517 77 F N 1.591 121.539 119.950 -0.003 0.000 2.443 77 F HA 0.329 4.857 4.527 0.001 0.000 0.335 77 F C 0.020 175.849 175.800 0.049 0.000 1.104 77 F CA -0.598 57.429 58.000 0.044 0.000 1.013 77 F CB 1.759 40.778 39.000 0.032 0.000 1.136 77 F HN 0.442 nan 8.300 nan 0.000 0.470 78 D N 2.428 123.027 120.400 0.331 0.000 2.493 78 D HA 0.398 5.039 4.640 0.002 0.000 0.239 78 D C -0.799 175.486 176.300 -0.027 0.000 1.049 78 D CA -0.731 53.370 54.000 0.169 0.000 1.008 78 D CB 1.935 42.820 40.800 0.142 0.000 1.398 78 D HN 0.292 nan 8.370 nan 0.000 0.513 79 R N 1.011 121.372 120.500 -0.231 0.000 2.360 79 R HA 0.272 4.613 4.340 0.002 0.000 0.318 79 R C -0.339 175.682 176.300 -0.464 0.000 0.950 79 R CA -0.578 55.215 56.100 -0.510 0.000 0.837 79 R CB 2.073 31.786 30.300 -0.978 0.000 1.165 79 R HN 0.245 nan 8.270 nan 0.000 0.458 80 K N 3.210 123.452 120.400 -0.263 0.000 2.244 80 K HA 0.162 4.483 4.320 0.002 0.000 0.263 80 K C -0.609 175.895 176.600 -0.160 0.000 1.103 80 K CA -0.454 55.653 56.287 -0.300 0.000 0.966 80 K CB 0.232 32.702 32.500 -0.050 0.000 1.429 80 K HN 0.320 nan 8.250 nan 0.000 0.434 81 N N 3.135 121.677 118.700 -0.264 0.000 2.497 81 N HA 0.124 4.865 4.740 0.002 0.000 0.268 81 N C -1.251 174.232 175.510 -0.045 0.000 1.171 81 N CA 0.381 53.319 53.050 -0.188 0.000 0.948 81 N CB 0.325 38.677 38.487 -0.226 0.000 1.069 81 N HN 0.483 nan 8.380 nan 0.000 0.460 82 Y N -0.245 119.879 120.300 -0.292 0.000 2.717 82 Y HA 0.438 4.989 4.550 0.001 0.000 0.345 82 Y C -2.132 173.559 175.900 -0.348 0.000 1.187 82 Y CA -1.359 56.601 58.100 -0.233 0.000 1.128 82 Y CB 0.348 38.781 38.460 -0.044 0.000 1.360 82 Y HN 0.234 nan 8.280 nan 0.000 0.467 83 F N 3.426 123.510 119.950 0.222 0.000 2.436 83 F HA 0.708 5.236 4.527 0.002 0.000 0.340 83 F C -0.828 175.185 175.800 0.355 0.000 1.113 83 F CA -0.647 57.433 58.000 0.133 0.000 1.022 83 F CB 1.614 40.669 39.000 0.092 0.000 1.128 83 F HN 0.576 nan 8.300 nan 0.000 0.466 84 Y N 4.065 124.478 120.300 0.188 0.000 2.465 84 Y HA 0.257 4.807 4.550 0.001 0.000 0.323 84 Y C -2.294 173.646 175.900 0.067 0.000 1.191 84 Y CA -2.437 55.772 58.100 0.181 0.000 1.082 84 Y CB 1.898 40.544 38.460 0.310 0.000 1.334 84 Y HN 0.228 nan 8.280 nan 0.000 0.449 85 P HA -0.156 nan 4.420 nan 0.000 0.218 85 P C 0.712 177.906 177.300 -0.177 0.000 1.146 85 P CA 2.158 65.110 63.100 -0.247 0.000 0.813 85 P CB 0.253 31.731 31.700 -0.371 0.000 0.778 86 D N -1.269 119.043 120.400 -0.147 0.000 2.349 86 D HA -0.026 4.615 4.640 0.002 0.000 0.224 86 D C 0.345 176.656 176.300 0.018 0.000 1.029 86 D CA 0.128 54.117 54.000 -0.018 0.000 0.879 86 D CB -0.577 40.270 40.800 0.078 0.000 0.906 86 D HN 0.188 nan 8.370 nan 0.000 0.528 87 L N -0.162 121.052 121.223 -0.016 0.000 2.454 87 L HA 0.385 4.726 4.340 0.002 0.000 0.258 87 L C -2.075 174.692 176.870 -0.172 0.000 1.025 87 L CA -1.681 53.097 54.840 -0.104 0.000 0.901 87 L CB 1.840 43.762 42.059 -0.228 0.000 1.210 87 L HN -0.346 nan 8.230 nan 0.000 0.457 88 P HA -0.246 nan 4.420 nan 0.000 0.207 88 P C 0.819 177.952 177.300 -0.278 0.000 1.115 88 P CA 1.698 64.698 63.100 -0.167 0.000 0.956 88 P CB 0.204 31.825 31.700 -0.132 0.000 0.774 89 K N -1.869 118.298 120.400 -0.389 0.000 2.444 89 K HA -0.108 4.213 4.320 0.002 0.000 0.200 89 K C 1.433 177.522 176.600 -0.851 0.000 1.045 89 K CA 1.197 57.055 56.287 -0.715 0.000 0.934 89 K CB -0.821 31.037 32.500 -1.070 0.000 0.756 89 K HN 0.426 nan 8.250 nan 0.000 0.477 90 G N -0.199 108.234 108.800 -0.612 0.000 2.179 90 G HA2 -0.309 3.652 3.960 0.002 0.000 0.260 90 G HA3 -0.309 3.652 3.960 0.002 0.000 0.260 90 G C -0.047 174.457 174.900 -0.659 0.000 0.977 90 G CA 0.785 45.500 45.100 -0.642 0.000 0.641 90 G HN 0.518 nan 8.290 nan 0.000 0.533 91 Y N -2.496 117.545 120.300 -0.432 0.000 2.689 91 Y HA 0.826 5.377 4.550 0.002 0.000 0.333 91 Y C -0.539 175.168 175.900 -0.322 0.000 1.190 91 Y CA -1.157 56.699 58.100 -0.406 0.000 1.063 91 Y CB 1.013 39.273 38.460 -0.334 0.000 1.294 91 Y HN 0.252 nan 8.280 nan 0.000 0.466 92 Q N 1.337 121.207 119.800 0.116 0.000 2.347 92 Q HA 0.526 4.867 4.340 0.002 0.000 0.271 92 Q C -1.972 174.067 176.000 0.066 0.000 1.064 92 Q CA -1.018 54.855 55.803 0.116 0.000 0.800 92 Q CB 2.051 30.853 28.738 0.107 0.000 1.304 92 Q HN 0.691 nan 8.270 nan 0.000 0.438 93 I N 3.586 124.183 120.570 0.046 0.000 2.347 93 I HA 0.143 4.314 4.170 0.002 0.000 0.294 93 I C 0.278 176.499 176.117 0.172 0.000 1.090 93 I CA 0.652 61.917 61.300 -0.060 0.000 1.314 93 I CB 0.446 38.177 38.000 -0.448 0.000 1.423 93 I HN 0.668 nan 8.210 nan 0.000 0.503 94 S N 4.759 120.595 115.700 0.227 0.000 2.993 94 S HA 0.641 5.112 4.470 0.002 0.000 0.281 94 S C -0.291 174.555 174.600 0.411 0.000 1.033 94 S CA -0.795 57.623 58.200 0.364 0.000 0.950 94 S CB 1.370 64.773 63.200 0.338 0.000 1.349 94 S HN 0.514 nan 8.310 nan 0.000 0.652 95 Q N -0.228 119.740 119.800 0.281 0.000 3.557 95 Q HA 0.261 4.603 4.340 0.002 0.000 0.264 95 Q C -0.831 175.056 176.000 -0.189 0.000 0.850 95 Q CA -0.230 55.642 55.803 0.116 0.000 0.833 95 Q CB 0.739 29.572 28.738 0.159 0.000 1.505 95 Q HN 0.724 nan 8.270 nan 0.000 0.402 96 Y N 1.689 121.732 120.300 -0.428 0.000 2.034 96 Y HA -0.173 4.378 4.550 0.002 0.000 0.269 96 Y C 0.435 176.027 175.900 -0.515 0.000 1.125 96 Y CA 1.584 59.230 58.100 -0.756 0.000 1.097 96 Y CB 0.274 37.965 38.460 -1.283 0.000 0.978 96 Y HN 0.341 nan 8.280 nan 0.000 0.480 97 F N -1.334 118.728 119.950 0.187 0.000 2.424 97 F HA 0.374 4.902 4.527 0.002 0.000 0.356 97 F C -0.740 175.259 175.800 0.331 0.000 1.110 97 F CA -0.879 57.250 58.000 0.215 0.000 1.161 97 F CB 0.010 39.204 39.000 0.323 0.000 1.115 97 F HN 0.317 nan 8.300 nan 0.000 0.507 98 Y N -0.075 120.227 120.300 0.004 0.000 4.849 98 Y HA -0.133 4.418 4.550 0.002 0.000 0.255 98 Y C -2.438 173.325 175.900 -0.228 0.000 1.054 98 Y CA -0.931 57.076 58.100 -0.155 0.000 2.113 98 Y CB -2.126 36.266 38.460 -0.112 0.000 1.549 98 Y HN 0.461 nan 8.280 nan 0.000 0.705 99 P HA -0.105 nan 4.420 nan 0.000 0.263 99 P C 1.280 178.549 177.300 -0.051 0.000 1.162 99 P CA 1.005 64.084 63.100 -0.034 0.000 0.758 99 P CB 0.527 32.215 31.700 -0.019 0.000 0.773 100 I N 1.992 122.567 120.570 0.009 0.000 2.399 100 I HA -0.200 3.972 4.170 0.002 0.000 0.254 100 I C 0.359 176.557 176.117 0.135 0.000 1.146 100 I CA 1.450 62.774 61.300 0.040 0.000 1.412 100 I CB 0.003 38.019 38.000 0.027 0.000 1.076 100 I HN 0.297 nan 8.210 nan 0.000 0.432 101 A N 0.101 123.001 122.820 0.135 0.000 2.414 101 A HA 0.529 4.851 4.320 0.002 0.000 0.286 101 A C -0.330 177.352 177.584 0.162 0.000 1.073 101 A CA -0.360 51.777 52.037 0.167 0.000 0.727 101 A CB 1.099 20.153 19.000 0.091 0.000 1.215 101 A HN 0.166 nan 8.150 nan 0.000 0.430 102 T N 1.284 115.980 114.554 0.237 0.000 2.902 102 T HA 0.527 4.878 4.350 0.002 0.000 0.283 102 T C -0.246 174.509 174.700 0.091 0.000 1.009 102 T CA 0.091 62.283 62.100 0.153 0.000 1.051 102 T CB 0.449 69.449 68.868 0.220 0.000 0.999 102 T HN 0.894 nan 8.240 nan 0.000 0.474 103 E N 0.698 120.938 120.200 0.066 0.000 7.203 103 E HA -0.141 4.210 4.350 0.002 0.000 0.437 103 E C -0.350 176.293 176.600 0.072 0.000 0.425 103 E CA 0.972 57.407 56.400 0.060 0.000 0.747 103 E CB -0.978 28.752 29.700 0.050 0.000 0.925 103 E HN 1.021 nan 8.360 nan 0.000 0.314 104 G N 2.294 111.150 108.800 0.093 0.000 2.793 104 G HA2 0.761 4.722 3.960 0.002 0.000 0.248 104 G HA3 0.761 4.722 3.960 0.002 0.000 0.248 104 G C -1.200 173.844 174.900 0.240 0.000 1.198 104 G CA -0.147 45.027 45.100 0.124 0.000 0.865 104 G HN 0.891 nan 8.290 nan 0.000 0.534 105 F N -1.303 118.662 119.950 0.026 0.000 2.714 105 F HA 0.666 5.195 4.527 0.002 0.000 0.313 105 F C -2.416 173.418 175.800 0.057 0.000 1.104 105 F CA -1.283 56.732 58.000 0.026 0.000 1.005 105 F CB 1.115 40.118 39.000 0.004 0.000 1.268 105 F HN 0.607 nan 8.300 nan 0.000 0.449 106 L N 3.630 124.929 121.223 0.126 0.000 2.356 106 L HA 0.522 4.863 4.340 0.002 0.000 0.277 106 L C -0.818 176.203 176.870 0.253 0.000 0.996 106 L CA -0.427 54.466 54.840 0.089 0.000 0.822 106 L CB 1.853 44.080 42.059 0.280 0.000 1.256 106 L HN 1.007 nan 8.230 nan 0.000 0.413 107 E N 4.790 125.119 120.200 0.215 0.000 2.227 107 E HA 0.399 4.750 4.350 0.002 0.000 0.282 107 E C -0.969 175.716 176.600 0.142 0.000 1.015 107 E CA -0.618 55.916 56.400 0.223 0.000 0.823 107 E CB 1.188 31.035 29.700 0.244 0.000 1.081 107 E HN 0.504 nan 8.360 nan 0.000 0.396 108 I N 3.708 124.353 120.570 0.125 0.000 2.359 108 I HA 0.134 4.305 4.170 0.002 0.000 0.294 108 I C 0.584 176.734 176.117 0.054 0.000 0.987 108 I CA -0.835 60.524 61.300 0.098 0.000 1.225 108 I CB 1.354 39.421 38.000 0.111 0.000 1.366 108 I HN 0.514 nan 8.210 nan 0.000 0.466 109 D N 4.255 124.674 120.400 0.031 0.000 2.220 109 D HA -0.127 4.514 4.640 0.002 0.000 0.198 109 D C 1.217 177.526 176.300 0.016 0.000 1.001 109 D CA 1.814 55.822 54.000 0.012 0.000 0.875 109 D CB -0.316 40.481 40.800 -0.006 0.000 0.921 109 D HN 0.974 nan 8.370 nan 0.000 0.454 110 G N 1.013 109.828 108.800 0.026 0.000 3.168 110 G HA2 -0.277 3.684 3.960 0.002 0.000 0.268 110 G HA3 -0.277 3.684 3.960 0.002 0.000 0.268 110 G C 0.102 175.008 174.900 0.010 0.000 0.800 110 G CA 0.092 45.205 45.100 0.021 0.000 0.765 110 G HN 0.059 nan 8.290 nan 0.000 0.368 111 D N 0.346 120.751 120.400 0.009 0.000 2.411 111 D HA 0.075 4.716 4.640 0.002 0.000 0.226 111 D C 1.113 177.414 176.300 0.001 0.000 0.988 111 D CA 1.793 55.795 54.000 0.003 0.000 0.938 111 D CB 0.367 41.169 40.800 0.003 0.000 0.883 111 D HN 0.737 nan 8.370 nan 0.000 0.525 112 E N -1.322 118.879 120.200 0.002 0.000 2.279 112 E HA 0.443 4.794 4.350 0.002 0.000 0.252 112 E C 0.817 177.417 176.600 -0.000 0.000 0.894 112 E CA -0.315 56.084 56.400 -0.002 0.000 0.785 112 E CB 0.644 30.340 29.700 -0.007 0.000 1.237 112 E HN -0.023 nan 8.360 nan 0.000 0.418 113 G N 4.337 113.137 108.800 -0.000 0.000 2.238 113 G HA2 -0.427 3.534 3.960 0.002 0.000 0.270 113 G HA3 -0.427 3.534 3.960 0.002 0.000 0.270 113 G C -0.033 174.868 174.900 0.001 0.000 0.977 113 G CA 0.587 45.686 45.100 -0.001 0.000 0.639 113 G HN 0.767 nan 8.290 nan 0.000 0.544 114 R N -1.441 119.063 120.500 0.006 0.000 2.093 114 R HA -0.051 4.290 4.340 0.002 0.000 0.372 114 R C -0.091 176.216 176.300 0.011 0.000 1.105 114 R CA 1.301 57.409 56.100 0.012 0.000 0.794 114 R CB -1.149 29.157 30.300 0.010 0.000 2.512 114 R HN 0.690 nan 8.270 nan 0.000 0.483 115 K N 1.890 122.302 120.400 0.020 0.000 2.350 115 K HA 0.551 4.872 4.320 0.002 0.000 0.241 115 K C -0.625 175.997 176.600 0.037 0.000 0.994 115 K CA -0.997 55.297 56.287 0.011 0.000 0.839 115 K CB 1.555 34.054 32.500 -0.000 0.000 1.244 115 K HN 0.229 nan 8.250 nan 0.000 0.443 116 K N 1.035 121.442 120.400 0.012 0.000 2.156 116 K HA 0.503 4.824 4.320 0.002 0.000 0.250 116 K C -1.301 175.319 176.600 0.033 0.000 0.955 116 K CA -0.897 55.423 56.287 0.055 0.000 0.855 116 K CB 2.069 34.511 32.500 -0.098 0.000 1.101 116 K HN 0.175 nan 8.250 nan 0.000 0.434 117 V N 3.318 123.292 119.914 0.100 0.000 2.524 117 V HA 0.277 4.398 4.120 0.002 0.000 0.297 117 V C -0.524 175.592 176.094 0.038 0.000 1.035 117 V CA -0.961 61.324 62.300 -0.026 0.000 0.867 117 V CB 1.599 33.287 31.823 -0.225 0.000 1.004 117 V HN 0.694 nan 8.190 nan 0.000 0.426 118 R N 4.780 125.282 120.500 0.003 0.000 2.370 118 R HA 0.375 4.716 4.340 0.002 0.000 0.309 118 R C -0.424 175.892 176.300 0.027 0.000 1.059 118 R CA -0.437 55.695 56.100 0.054 0.000 0.981 118 R CB 0.636 30.944 30.300 0.013 0.000 0.972 118 R HN 0.451 nan 8.270 nan 0.000 0.437 119 I N 3.099 123.716 120.570 0.079 0.000 2.638 119 I HA 0.033 4.204 4.170 0.002 0.000 0.286 119 I C 1.574 177.716 176.117 0.042 0.000 1.088 119 I CA 0.276 61.612 61.300 0.061 0.000 1.397 119 I CB 1.098 39.142 38.000 0.074 0.000 1.414 119 I HN 0.656 nan 8.210 nan 0.000 0.566 120 R N 4.551 125.068 120.500 0.027 0.000 1.966 120 R HA 0.212 4.553 4.340 0.002 0.000 0.191 120 R C 0.744 177.056 176.300 0.020 0.000 1.542 120 R CA 0.102 56.210 56.100 0.014 0.000 1.210 120 R CB 0.369 30.664 30.300 -0.008 0.000 1.039 120 R HN 0.730 nan 8.270 nan 0.000 0.476 121 R N 0.079 120.592 120.500 0.021 0.000 2.944 121 R HA 0.444 4.785 4.340 0.002 0.000 0.233 121 R C -0.698 175.647 176.300 0.073 0.000 1.346 121 R CA -0.704 55.422 56.100 0.043 0.000 1.082 121 R CB 0.827 31.142 30.300 0.024 0.000 1.434 121 R HN 0.241 nan 8.270 nan 0.000 0.510 122 L N 2.319 123.609 121.223 0.112 0.000 2.332 122 L HA 0.155 4.496 4.340 0.002 0.000 0.266 122 L C -1.023 175.886 176.870 0.065 0.000 1.466 122 L CA -0.374 54.501 54.840 0.057 0.000 0.697 122 L CB 0.264 42.347 42.059 0.041 0.000 0.904 122 L HN 0.973 nan 8.230 nan 0.000 0.530 123 H N 0.244 119.303 119.070 -0.017 0.000 2.580 123 H HA 0.645 5.203 4.556 0.002 0.000 0.324 123 H C -0.846 174.510 175.328 0.046 0.000 1.436 123 H CA -0.893 55.158 56.048 0.006 0.000 1.464 123 H CB 1.515 31.274 29.762 -0.005 0.000 1.752 123 H HN 0.299 nan 8.280 nan 0.000 0.726 124 L N 0.404 121.718 121.223 0.151 0.000 2.334 124 L HA 0.441 4.782 4.340 0.002 0.000 0.276 124 L C 0.053 177.082 176.870 0.266 0.000 1.014 124 L CA -0.536 54.395 54.840 0.151 0.000 0.815 124 L CB 1.757 43.961 42.059 0.242 0.000 1.268 124 L HN 0.642 nan 8.230 nan 0.000 0.428 125 E N 0.525 120.834 120.200 0.182 0.000 2.416 125 E HA 0.185 4.536 4.350 0.002 0.000 0.273 125 E C -0.215 176.498 176.600 0.188 0.000 0.935 125 E CA -0.596 55.948 56.400 0.240 0.000 0.784 125 E CB 2.901 32.747 29.700 0.243 0.000 1.301 125 E HN 0.597 nan 8.360 nan 0.000 0.454 126 E N 0.631 120.960 120.200 0.216 0.000 2.075 126 E HA -0.082 4.269 4.350 0.002 0.000 0.190 126 E C -0.728 175.941 176.600 0.115 0.000 0.969 126 E CA 0.607 57.119 56.400 0.185 0.000 0.815 126 E CB 0.347 30.199 29.700 0.255 0.000 0.776 126 E HN 0.532 nan 8.360 nan 0.000 0.457 127 D N -0.912 119.560 120.400 0.119 0.000 8.877 127 D HA -0.127 4.514 4.640 0.002 0.000 0.270 127 D C -0.739 175.603 176.300 0.069 0.000 2.474 127 D CA 0.650 54.699 54.000 0.083 0.000 2.317 127 D CB -0.588 40.246 40.800 0.058 0.000 0.943 127 D HN 0.308 nan 8.370 nan 0.000 0.652 128 A N 2.794 125.659 122.820 0.074 0.000 2.372 128 A HA 0.849 5.170 4.320 0.002 0.000 0.271 128 A C 1.170 178.783 177.584 0.049 0.000 1.470 128 A CA 0.572 52.646 52.037 0.062 0.000 0.827 128 A CB -0.051 19.010 19.000 0.102 0.000 1.405 128 A HN 0.925 nan 8.150 nan 0.000 0.536 129 G N -1.498 107.326 108.800 0.040 0.000 2.735 129 G HA2 0.511 4.472 3.960 0.002 0.000 0.301 129 G HA3 0.511 4.472 3.960 0.002 0.000 0.301 129 G C -0.675 174.240 174.900 0.025 0.000 1.279 129 G CA -0.755 44.359 45.100 0.024 0.000 1.019 129 G HN 0.680 nan 8.290 nan 0.000 0.497 130 K N 0.443 120.847 120.400 0.006 0.000 2.383 130 K HA 0.192 4.513 4.320 0.002 0.000 0.286 130 K C -0.853 175.721 176.600 -0.043 0.000 1.051 130 K CA -0.317 55.966 56.287 -0.005 0.000 0.974 130 K CB 0.420 32.910 32.500 -0.017 0.000 0.968 130 K HN 0.219 nan 8.250 nan 0.000 0.475 131 L N 6.992 128.187 121.223 -0.047 0.000 2.298 131 L HA 0.353 4.694 4.340 0.002 0.000 0.284 131 L C -1.009 175.757 176.870 -0.172 0.000 1.013 131 L CA -0.668 54.084 54.840 -0.145 0.000 0.824 131 L CB 1.246 43.192 42.059 -0.188 0.000 1.221 131 L HN 0.436 nan 8.230 nan 0.000 0.418 132 V N 2.178 121.967 119.914 -0.207 0.000 2.495 132 V HA 0.555 4.676 4.120 0.002 0.000 0.298 132 V C -0.177 175.747 176.094 -0.282 0.000 1.031 132 V CA -0.644 61.547 62.300 -0.183 0.000 0.871 132 V CB 1.391 33.150 31.823 -0.106 0.000 0.988 132 V HN 0.846 nan 8.190 nan 0.000 0.432 133 H N 1.902 120.900 119.070 -0.119 0.000 2.581 133 H HA 0.320 4.877 4.556 0.002 0.000 0.369 133 H C 0.504 175.673 175.328 -0.265 0.000 1.351 133 H CA 0.290 56.232 56.048 -0.177 0.000 1.434 133 H CB 0.606 30.311 29.762 -0.094 0.000 1.558 133 H HN 0.900 nan 8.280 nan 0.000 0.608 134 E N 1.248 121.325 120.200 -0.205 0.000 1.855 134 E HA 0.060 4.411 4.350 0.002 0.000 0.259 134 E C -0.110 176.445 176.600 -0.075 0.000 1.229 134 E CA 0.122 56.334 56.400 -0.313 0.000 1.042 134 E CB -0.995 28.592 29.700 -0.189 0.000 1.079 134 E HN 0.880 nan 8.360 nan 0.000 0.434 135 G N 4.623 113.385 108.800 -0.064 0.000 2.381 135 G HA2 -0.233 3.728 3.960 0.002 0.000 0.281 135 G HA3 -0.233 3.728 3.960 0.002 0.000 0.281 135 G C -0.791 174.110 174.900 0.001 0.000 0.984 135 G CA 0.530 45.622 45.100 -0.013 0.000 1.339 135 G HN 0.775 nan 8.290 nan 0.000 0.485 136 D N -1.759 118.647 120.400 0.011 0.000 2.926 136 D HA 0.442 5.083 4.640 0.002 0.000 0.282 136 D C 0.420 176.743 176.300 0.039 0.000 1.201 136 D CA -0.009 53.999 54.000 0.014 0.000 0.735 136 D CB 0.058 40.854 40.800 -0.006 0.000 1.257 136 D HN 0.182 nan 8.370 nan 0.000 0.428 137 S N -0.558 115.157 115.700 0.025 0.000 3.171 137 S HA 0.289 4.761 4.470 0.002 0.000 0.170 137 S C 1.309 175.931 174.600 0.038 0.000 0.773 137 S CA -0.230 57.995 58.200 0.041 0.000 1.114 137 S CB -0.317 62.899 63.200 0.027 0.000 0.657 137 S HN 0.634 nan 8.310 nan 0.000 0.624 138 I N 1.922 122.501 120.570 0.016 0.000 3.330 138 I HA 0.177 4.348 4.170 0.002 0.000 0.299 138 I C 0.615 176.709 176.117 -0.038 0.000 1.142 138 I CA 0.103 61.405 61.300 0.003 0.000 1.406 138 I CB -1.330 36.671 38.000 0.002 0.000 1.085 138 I HN 0.212 nan 8.210 nan 0.000 0.589 139 T N 0.791 115.293 114.554 -0.087 0.000 2.634 139 T HA 0.622 4.973 4.350 0.002 0.000 0.247 139 T C -1.181 173.324 174.700 -0.325 0.000 1.061 139 T CA -0.641 61.371 62.100 -0.146 0.000 1.221 139 T CB 0.986 69.804 68.868 -0.083 0.000 1.782 139 T HN 0.581 nan 8.240 nan 0.000 0.437 140 R N -0.241 120.120 120.500 -0.231 0.000 2.733 140 R HA 0.968 5.309 4.340 0.002 0.000 0.272 140 R C -0.532 175.713 176.300 -0.093 0.000 1.029 140 R CA -0.273 55.685 56.100 -0.236 0.000 0.888 140 R CB 1.126 31.337 30.300 -0.150 0.000 1.251 140 R HN 0.905 nan 8.270 nan 0.000 0.464 141 A N 0.065 122.864 122.820 -0.035 0.000 4.391 141 A HA 0.463 4.785 4.320 0.002 0.000 0.109 141 A C 0.078 177.708 177.584 0.077 0.000 1.284 141 A CA 0.077 52.132 52.037 0.030 0.000 2.301 141 A CB -0.335 18.694 19.000 0.049 0.000 2.837 141 A HN 0.798 nan 8.150 nan 0.000 1.237 142 S N -1.642 114.148 115.700 0.151 0.000 2.524 142 S HA 0.464 4.935 4.470 0.002 0.000 0.222 142 S C 0.043 174.813 174.600 0.285 0.000 1.040 142 S CA 0.975 59.291 58.200 0.193 0.000 0.915 142 S CB 0.006 63.316 63.200 0.183 0.000 0.831 142 S HN 1.673 nan 8.310 nan 0.000 0.492 143 Y N -0.365 119.961 120.300 0.045 0.000 2.521 143 Y HA 0.772 5.323 4.550 0.002 0.000 0.332 143 Y C -1.166 174.751 175.900 0.028 0.000 1.121 143 Y CA -1.065 57.051 58.100 0.027 0.000 1.037 143 Y CB 0.757 39.220 38.460 0.005 0.000 1.330 143 Y HN -0.077 nan 8.280 nan 0.000 0.452 144 S N 3.611 119.219 115.700 -0.153 0.000 2.621 144 S HA 0.730 5.201 4.470 0.002 0.000 0.302 144 S C -1.425 173.041 174.600 -0.223 0.000 1.093 144 S CA -0.806 57.212 58.200 -0.303 0.000 1.017 144 S CB 1.599 64.583 63.200 -0.360 0.000 1.077 144 S HN 0.508 nan 8.310 nan 0.000 0.517 145 L N 2.237 123.317 121.223 -0.238 0.000 2.333 145 L HA 0.553 4.894 4.340 0.002 0.000 0.280 145 L C -0.494 176.297 176.870 -0.132 0.000 1.004 145 L CA -0.685 54.076 54.840 -0.132 0.000 0.820 145 L CB 1.164 43.161 42.059 -0.104 0.000 1.247 145 L HN 0.411 nan 8.230 nan 0.000 0.416 146 V N 2.159 122.013 119.914 -0.100 0.000 2.439 146 V HA 0.439 4.560 4.120 0.002 0.000 0.282 146 V C -0.431 175.624 176.094 -0.064 0.000 1.039 146 V CA -0.530 61.712 62.300 -0.096 0.000 0.913 146 V CB 1.782 33.546 31.823 -0.098 0.000 0.983 146 V HN 0.705 nan 8.190 nan 0.000 0.460 147 D N 4.101 124.467 120.400 -0.057 0.000 2.454 147 D HA 0.425 5.066 4.640 0.002 0.000 0.247 147 D C 0.418 176.700 176.300 -0.029 0.000 1.129 147 D CA -0.428 53.548 54.000 -0.041 0.000 0.877 147 D CB 1.658 42.433 40.800 -0.042 0.000 1.082 147 D HN 0.454 nan 8.370 nan 0.000 0.537 148 M N 1.902 121.487 119.600 -0.026 0.000 2.558 148 M HA 0.014 4.496 4.480 0.002 0.000 0.255 148 M C 1.482 177.778 176.300 -0.007 0.000 1.113 148 M CA -0.018 55.270 55.300 -0.019 0.000 1.097 148 M CB -0.011 32.574 32.600 -0.025 0.000 1.426 148 M HN 0.231 nan 8.290 nan 0.000 0.488 149 N N 1.161 119.857 118.700 -0.007 0.000 2.139 149 N HA -0.262 4.479 4.740 0.002 0.000 0.199 149 N C 1.595 177.114 175.510 0.014 0.000 1.003 149 N CA 1.549 54.600 53.050 0.002 0.000 0.892 149 N CB -0.328 38.159 38.487 0.000 0.000 1.039 149 N HN 0.414 nan 8.380 nan 0.000 0.461 150 R N -0.184 120.327 120.500 0.019 0.000 2.276 150 R HA 0.159 4.500 4.340 0.002 0.000 0.196 150 R C -0.156 176.159 176.300 0.026 0.000 0.961 150 R CA -0.007 56.112 56.100 0.031 0.000 1.024 150 R CB 0.041 30.366 30.300 0.043 0.000 0.940 150 R HN 0.107 nan 8.270 nan 0.000 0.480 151 C N 1.987 121.298 119.300 0.018 0.000 2.638 151 C HA 0.296 4.757 4.460 0.002 0.000 0.410 151 C C 1.160 176.168 174.990 0.030 0.000 1.404 151 C CA 0.691 59.721 59.018 0.020 0.000 1.651 151 C CB -0.532 27.209 27.740 0.002 0.000 2.495 151 C HN 0.810 nan 8.230 nan 0.000 0.606 152 G N 3.137 111.966 108.800 0.049 0.000 2.291 152 G HA2 -0.031 3.930 3.960 0.002 0.000 0.271 152 G HA3 -0.031 3.930 3.960 0.002 0.000 0.271 152 G C -0.333 174.570 174.900 0.005 0.000 1.099 152 G CA 0.142 45.278 45.100 0.059 0.000 0.919 152 G HN 1.632 nan 8.290 nan 0.000 0.496 153 V N -2.180 117.736 119.914 0.002 0.000 2.435 153 V HA 0.806 4.927 4.120 0.002 0.000 0.290 153 V C -1.915 174.156 176.094 -0.037 0.000 1.030 153 V CA -3.204 59.080 62.300 -0.026 0.000 0.881 153 V CB 1.897 33.718 31.823 -0.004 0.000 0.983 153 V HN 0.063 nan 8.190 nan 0.000 0.445 154 P HA 0.167 nan 4.420 nan 0.000 0.258 154 P C -0.540 176.747 177.300 -0.021 0.000 1.187 154 P CA 0.549 63.595 63.100 -0.091 0.000 0.767 154 P CB 0.217 31.830 31.700 -0.144 0.000 0.770 155 L N 5.037 126.271 121.223 0.019 0.000 2.325 155 L HA 0.519 4.860 4.340 0.002 0.000 0.278 155 L C 0.137 177.023 176.870 0.026 0.000 1.023 155 L CA -0.848 54.025 54.840 0.056 0.000 0.811 155 L CB 1.369 43.503 42.059 0.125 0.000 1.249 155 L HN 0.233 nan 8.230 nan 0.000 0.431 156 I N 2.827 123.396 120.570 -0.002 0.000 2.406 156 I HA 0.254 4.425 4.170 0.002 0.000 0.290 156 I C -0.186 175.823 176.117 -0.180 0.000 0.999 156 I CA -0.415 60.834 61.300 -0.085 0.000 1.124 156 I CB 2.047 40.021 38.000 -0.043 0.000 1.289 156 I HN 0.577 nan 8.210 nan 0.000 0.441 157 E N 8.458 128.418 120.200 -0.401 0.000 2.121 157 E HA 0.383 4.734 4.350 0.002 0.000 0.255 157 E C -0.993 175.387 176.600 -0.366 0.000 0.906 157 E CA -0.582 55.494 56.400 -0.540 0.000 0.745 157 E CB 0.793 30.007 29.700 -0.809 0.000 1.155 157 E HN 0.533 nan 8.360 nan 0.000 0.424 158 I N 3.994 124.449 120.570 -0.191 0.000 2.371 158 I HA 0.216 4.387 4.170 0.002 0.000 0.290 158 I C -0.116 175.985 176.117 -0.027 0.000 1.028 158 I CA -0.833 60.427 61.300 -0.068 0.000 1.345 158 I CB 1.186 39.186 38.000 -0.001 0.000 1.407 158 I HN 0.197 nan 8.210 nan 0.000 0.501 159 V N 4.955 124.871 119.914 0.003 0.000 2.581 159 V HA 0.479 4.600 4.120 0.002 0.000 0.303 159 V C 0.130 176.237 176.094 0.022 0.000 1.041 159 V CA -0.323 61.984 62.300 0.011 0.000 0.907 159 V CB 2.002 33.823 31.823 -0.003 0.000 0.994 159 V HN 0.780 nan 8.190 nan 0.000 0.442 160 T N 2.845 117.405 114.554 0.009 0.000 2.893 160 T HA 0.354 4.705 4.350 0.002 0.000 0.293 160 T C -0.473 174.190 174.700 -0.063 0.000 1.027 160 T CA -0.565 61.518 62.100 -0.029 0.000 0.988 160 T CB 1.333 70.157 68.868 -0.074 0.000 1.043 160 T HN 0.730 nan 8.240 nan 0.000 0.461 161 E N 3.185 123.343 120.200 -0.069 0.000 2.438 161 E HA 0.086 4.437 4.350 0.002 0.000 0.261 161 E C -1.923 174.626 176.600 -0.084 0.000 1.103 161 E CA -1.645 54.717 56.400 -0.063 0.000 0.959 161 E CB 0.327 29.997 29.700 -0.051 0.000 0.958 161 E HN 0.342 nan 8.360 nan 0.000 0.447 162 P HA -0.027 nan 4.420 nan 0.000 0.279 162 P C 0.049 177.306 177.300 -0.073 0.000 1.451 162 P CA 0.376 63.440 63.100 -0.061 0.000 0.783 162 P CB 0.101 31.780 31.700 -0.036 0.000 1.490 163 D N 0.127 120.469 120.400 -0.097 0.000 2.088 163 D HA -0.125 4.516 4.640 0.002 0.000 0.191 163 D C 0.863 177.100 176.300 -0.104 0.000 0.992 163 D CA 0.919 54.860 54.000 -0.099 0.000 0.831 163 D CB -0.786 39.943 40.800 -0.119 0.000 0.973 163 D HN 0.093 nan 8.370 nan 0.000 0.447 164 I N 0.989 121.472 120.570 -0.145 0.000 3.153 164 I HA -0.205 3.966 4.170 0.002 0.000 0.330 164 I C 1.519 177.581 176.117 -0.091 0.000 1.198 164 I CA 0.681 61.907 61.300 -0.124 0.000 1.475 164 I CB 0.392 38.312 38.000 -0.134 0.000 1.295 164 I HN -0.099 nan 8.210 nan 0.000 0.540 165 S N 2.243 117.894 115.700 -0.082 0.000 2.748 165 S HA 0.183 4.654 4.470 0.002 0.000 0.241 165 S C 0.502 175.027 174.600 -0.126 0.000 1.064 165 S CA -0.088 58.061 58.200 -0.085 0.000 0.892 165 S CB 0.223 63.388 63.200 -0.059 0.000 0.810 165 S HN 0.624 nan 8.310 nan 0.000 0.555 166 S N 3.156 118.794 115.700 -0.103 0.000 2.508 166 S HA 0.361 4.832 4.470 0.002 0.000 0.284 166 S C -2.266 172.268 174.600 -0.111 0.000 1.192 166 S CA -1.156 56.971 58.200 -0.122 0.000 1.070 166 S CB 1.240 64.398 63.200 -0.070 0.000 1.004 166 S HN 0.061 nan 8.310 nan 0.000 0.493 167 P HA -0.139 nan 4.420 nan 0.000 0.231 167 P C 1.215 178.490 177.300 -0.042 0.000 1.154 167 P CA 0.796 63.837 63.100 -0.098 0.000 0.762 167 P CB 0.034 31.664 31.700 -0.117 0.000 0.790 168 R N -0.360 120.120 120.500 -0.034 0.000 2.087 168 R HA 0.099 4.440 4.340 0.002 0.000 0.216 168 R C 1.672 177.984 176.300 0.021 0.000 1.114 168 R CA 0.602 56.701 56.100 -0.002 0.000 1.002 168 R CB -0.990 29.307 30.300 -0.005 0.000 0.903 168 R HN 0.059 nan 8.270 nan 0.000 0.445 169 E N 1.322 121.527 120.200 0.007 0.000 2.171 169 E HA -0.214 4.137 4.350 0.002 0.000 0.197 169 E C 1.995 178.647 176.600 0.087 0.000 0.997 169 E CA 1.434 57.853 56.400 0.032 0.000 0.810 169 E CB -0.079 29.616 29.700 -0.007 0.000 0.738 169 E HN 0.544 nan 8.360 nan 0.000 0.467 170 A N 1.861 124.719 122.820 0.063 0.000 1.832 170 A HA -0.218 4.103 4.320 0.002 0.000 0.214 170 A C 2.144 179.830 177.584 0.170 0.000 1.200 170 A CA 1.601 53.710 52.037 0.120 0.000 0.610 170 A CB -0.611 18.417 19.000 0.048 0.000 0.842 170 A HN 0.152 nan 8.150 nan 0.000 0.444 171 R N -0.296 120.274 120.500 0.115 0.000 2.136 171 R HA -0.177 4.164 4.340 0.002 0.000 0.242 171 R C 1.772 178.150 176.300 0.128 0.000 1.131 171 R CA 2.503 58.690 56.100 0.145 0.000 0.937 171 R CB -0.643 29.713 30.300 0.093 0.000 0.863 171 R HN 0.282 nan 8.270 nan 0.000 0.435 172 V N 0.923 120.889 119.914 0.087 0.000 2.809 172 V HA -0.147 3.974 4.120 0.002 0.000 0.256 172 V C 1.943 178.099 176.094 0.102 0.000 1.080 172 V CA 1.310 63.640 62.300 0.051 0.000 1.102 172 V CB -0.763 31.080 31.823 0.033 0.000 0.705 172 V HN 0.345 nan 8.190 nan 0.000 0.475 173 F N 0.760 120.722 119.950 0.021 0.000 2.134 173 F HA -0.168 4.361 4.527 0.003 0.000 0.299 173 F C 2.108 177.936 175.800 0.045 0.000 1.097 173 F CA 1.919 59.933 58.000 0.024 0.000 1.264 173 F CB -0.163 38.850 39.000 0.022 0.000 1.001 173 F HN 0.099 nan 8.300 nan 0.000 0.479 174 M N -0.432 119.102 119.600 -0.109 0.000 2.476 174 M HA -0.041 4.440 4.480 0.002 0.000 0.262 174 M C 1.972 178.284 176.300 0.019 0.000 1.111 174 M CA 0.775 56.008 55.300 -0.112 0.000 1.127 174 M CB -0.124 32.554 32.600 0.130 0.000 1.376 174 M HN 0.102 nan 8.290 nan 0.000 0.465 175 E N 0.063 120.225 120.200 -0.063 0.000 2.072 175 E HA -0.229 4.122 4.350 0.002 0.000 0.191 175 E C 1.820 178.308 176.600 -0.187 0.000 0.985 175 E CA 1.068 57.317 56.400 -0.253 0.000 0.801 175 E CB 0.206 29.756 29.700 -0.249 0.000 0.750 175 E HN 0.112 nan 8.360 nan 0.000 0.452 176 K N 0.724 121.038 120.400 -0.143 0.000 2.002 176 K HA -0.161 4.160 4.320 0.002 0.000 0.209 176 K C 1.952 178.454 176.600 -0.164 0.000 1.048 176 K CA 0.944 57.151 56.287 -0.133 0.000 0.930 176 K CB -0.654 31.799 32.500 -0.078 0.000 0.714 176 K HN 0.068 nan 8.250 nan 0.000 0.438 177 L N 1.516 122.590 121.223 -0.249 0.000 2.013 177 L HA -0.185 4.156 4.340 0.002 0.000 0.212 177 L C 2.433 179.230 176.870 -0.121 0.000 1.073 177 L CA 2.128 56.823 54.840 -0.242 0.000 0.753 177 L CB -0.745 41.070 42.059 -0.406 0.000 0.890 177 L HN 0.326 nan 8.230 nan 0.000 0.432 178 R N -1.066 119.389 120.500 -0.074 0.000 2.073 178 R HA -0.128 4.213 4.340 0.002 0.000 0.234 178 R C 1.984 178.251 176.300 -0.056 0.000 1.134 178 R CA 1.829 57.914 56.100 -0.025 0.000 0.952 178 R CB -0.449 29.866 30.300 0.025 0.000 0.850 178 R HN 0.416 nan 8.270 nan 0.000 0.433 179 S N 0.208 115.846 115.700 -0.103 0.000 2.603 179 S HA 0.044 4.515 4.470 0.002 0.000 0.229 179 S C 1.599 176.134 174.600 -0.108 0.000 0.972 179 S CA 0.512 58.642 58.200 -0.117 0.000 0.935 179 S CB -0.010 63.095 63.200 -0.158 0.000 0.769 179 S HN 0.323 nan 8.310 nan 0.000 0.536 180 I N 0.174 120.701 120.570 -0.071 0.000 2.512 180 I HA -0.044 4.127 4.170 0.002 0.000 0.247 180 I C 1.933 178.080 176.117 0.051 0.000 1.094 180 I CA 0.691 61.979 61.300 -0.020 0.000 1.427 180 I CB -0.106 37.866 38.000 -0.048 0.000 1.149 180 I HN 0.123 nan 8.210 nan 0.000 0.438 181 V N 0.438 120.355 119.914 0.006 0.000 2.453 181 V HA -0.152 3.969 4.120 0.002 0.000 0.247 181 V C 2.288 178.396 176.094 0.025 0.000 1.048 181 V CA 1.247 63.549 62.300 0.003 0.000 1.049 181 V CB -0.825 30.991 31.823 -0.011 0.000 0.672 181 V HN 0.351 nan 8.190 nan 0.000 0.457 182 R N -1.615 118.906 120.500 0.036 0.000 2.397 182 R HA -0.156 4.185 4.340 0.002 0.000 0.213 182 R C 1.658 178.027 176.300 0.114 0.000 1.102 182 R CA 1.047 57.175 56.100 0.048 0.000 1.040 182 R CB -0.073 30.243 30.300 0.027 0.000 0.844 182 R HN 0.654 nan 8.270 nan 0.000 0.478 183 Y N -0.471 119.791 120.300 -0.064 0.000 2.808 183 Y HA 0.052 4.603 4.550 0.000 0.000 0.244 183 Y C 1.776 177.626 175.900 -0.084 0.000 1.033 183 Y CA 0.425 58.485 58.100 -0.067 0.000 1.415 183 Y CB -0.350 38.069 38.460 -0.068 0.000 1.420 183 Y HN -0.119 nan 8.280 nan 0.000 0.484 184 L N -0.591 120.577 121.223 -0.091 0.000 2.353 184 L HA 0.183 4.524 4.340 0.002 0.000 0.220 184 L C 1.444 178.154 176.870 -0.267 0.000 1.133 184 L CA 1.237 55.943 54.840 -0.224 0.000 0.798 184 L CB -1.084 40.877 42.059 -0.163 0.000 0.922 184 L HN 0.518 nan 8.230 nan 0.000 0.445 185 G N 0.295 108.969 108.800 -0.210 0.000 2.141 185 G HA2 -0.193 3.768 3.960 0.002 0.000 0.195 185 G HA3 -0.193 3.768 3.960 0.002 0.000 0.195 185 G C 0.407 175.129 174.900 -0.297 0.000 1.012 185 G CA 0.023 44.998 45.100 -0.209 0.000 0.696 185 G HN 0.407 nan 8.290 nan 0.000 0.508 186 V N -2.837 116.928 119.914 -0.248 0.000 3.276 186 V HA 0.782 4.903 4.120 0.002 0.000 0.319 186 V C 0.423 176.624 176.094 0.177 0.000 1.427 186 V CA 0.690 62.887 62.300 -0.172 0.000 1.102 186 V CB 0.278 31.932 31.823 -0.283 0.000 1.020 186 V HN 1.754 nan 8.190 nan 0.000 0.456 187 S N -0.143 115.616 115.700 0.099 0.000 2.710 187 S HA 0.267 4.738 4.470 0.002 0.000 0.274 187 S C 0.596 175.220 174.600 0.039 0.000 1.029 187 S CA 0.466 58.715 58.200 0.081 0.000 0.864 187 S CB 1.051 64.287 63.200 0.060 0.000 1.103 187 S HN 0.893 nan 8.310 nan 0.000 0.460 188 T N 0.181 114.747 114.554 0.020 0.000 3.054 188 T HA 0.373 4.724 4.350 0.002 0.000 0.259 188 T C 1.826 176.533 174.700 0.012 0.000 1.092 188 T CA 1.349 63.453 62.100 0.005 0.000 1.121 188 T CB -0.650 68.204 68.868 -0.023 0.000 0.912 188 T HN 2.358 nan 8.240 nan 0.000 0.489 189 G N 1.782 110.591 108.800 0.015 0.000 2.205 189 G HA2 -0.235 3.726 3.960 0.002 0.000 0.269 189 G HA3 -0.235 3.726 3.960 0.002 0.000 0.269 189 G C -0.282 174.658 174.900 0.068 0.000 0.977 189 G CA 0.334 45.454 45.100 0.033 0.000 0.652 189 G HN 0.611 nan 8.290 nan 0.000 0.539 190 D N 0.545 120.968 120.400 0.039 0.000 2.374 190 D HA 0.407 5.048 4.640 0.002 0.000 0.240 190 D C 1.906 178.212 176.300 0.009 0.000 1.229 190 D CA -0.288 53.750 54.000 0.062 0.000 0.895 190 D CB 0.373 41.184 40.800 0.018 0.000 1.046 190 D HN 0.288 nan 8.370 nan 0.000 0.498 191 M N 0.991 120.590 119.600 -0.002 0.000 2.192 191 M HA -0.264 4.217 4.480 0.002 0.000 0.259 191 M C 1.397 177.645 176.300 -0.087 0.000 1.071 191 M CA 1.550 56.771 55.300 -0.130 0.000 1.082 191 M CB -0.112 32.257 32.600 -0.385 0.000 1.373 191 M HN 0.218 nan 8.290 nan 0.000 0.408 192 E N 0.893 121.068 120.200 -0.042 0.000 2.023 192 E HA -0.139 4.212 4.350 0.002 0.000 0.196 192 E C 1.218 177.800 176.600 -0.030 0.000 1.003 192 E CA 1.348 57.730 56.400 -0.030 0.000 0.809 192 E CB -0.188 29.510 29.700 -0.003 0.000 0.755 192 E HN 0.397 nan 8.360 nan 0.000 0.449 193 K N 0.114 120.460 120.400 -0.090 0.000 2.706 193 K HA 0.150 4.471 4.320 0.002 0.000 0.217 193 K C 0.276 176.788 176.600 -0.146 0.000 1.019 193 K CA 0.391 56.558 56.287 -0.201 0.000 1.181 193 K CB -0.182 31.982 32.500 -0.562 0.000 0.940 193 K HN 0.278 nan 8.250 nan 0.000 0.491 194 G N 1.087 109.856 108.800 -0.052 0.000 2.395 194 G HA2 -0.322 3.639 3.960 0.002 0.000 0.300 194 G HA3 -0.322 3.639 3.960 0.002 0.000 0.300 194 G C 0.605 175.478 174.900 -0.044 0.000 0.998 194 G CA 0.420 45.504 45.100 -0.027 0.000 1.046 194 G HN 0.485 nan 8.290 nan 0.000 0.513 195 A N -0.823 121.958 122.820 -0.065 0.000 2.167 195 A HA 0.661 4.982 4.320 0.002 0.000 0.208 195 A C 0.915 178.486 177.584 -0.022 0.000 1.198 195 A CA 0.748 52.755 52.037 -0.049 0.000 0.863 195 A CB 0.571 19.529 19.000 -0.070 0.000 0.904 195 A HN 0.942 nan 8.150 nan 0.000 0.484 196 L N 0.947 122.147 121.223 -0.037 0.000 2.406 196 L HA 0.555 4.896 4.340 0.002 0.000 0.270 196 L C -0.816 176.012 176.870 -0.070 0.000 0.982 196 L CA -0.586 54.230 54.840 -0.041 0.000 0.843 196 L CB 1.625 43.658 42.059 -0.044 0.000 1.225 196 L HN 0.270 nan 8.230 nan 0.000 0.412 197 R N 2.395 122.884 120.500 -0.018 0.000 2.856 197 R HA 0.847 5.189 4.340 0.002 0.000 0.258 197 R C -1.156 175.149 176.300 0.009 0.000 1.066 197 R CA -0.208 55.884 56.100 -0.014 0.000 1.045 197 R CB 1.921 32.232 30.300 0.017 0.000 1.178 197 R HN 0.739 nan 8.270 nan 0.000 0.499 198 C N -1.260 118.046 119.300 0.010 0.000 3.292 198 C HA 0.601 5.062 4.460 0.002 0.000 0.368 198 C C -1.809 173.198 174.990 0.030 0.000 1.141 198 C CA -1.183 57.854 59.018 0.031 0.000 1.194 198 C CB 1.211 28.951 27.740 0.001 0.000 1.533 198 C HN 0.738 nan 8.230 nan 0.000 0.532 199 D N 0.860 121.288 120.400 0.048 0.000 2.414 199 D HA 0.908 5.549 4.640 0.002 0.000 0.241 199 D C -0.087 176.231 176.300 0.029 0.000 1.008 199 D CA 0.045 54.067 54.000 0.037 0.000 1.001 199 D CB 2.055 42.885 40.800 0.050 0.000 1.277 199 D HN 1.306 nan 8.370 nan 0.000 0.538 200 A N 0.590 123.422 122.820 0.021 0.000 2.594 200 A HA 0.665 4.986 4.320 0.002 0.000 0.291 200 A C -1.428 176.165 177.584 0.015 0.000 1.105 200 A CA -0.846 51.200 52.037 0.015 0.000 0.694 200 A CB 1.379 20.381 19.000 0.004 0.000 1.291 200 A HN 0.454 nan 8.150 nan 0.000 0.410 201 N N 0.707 119.412 118.700 0.008 0.000 2.272 201 N HA 0.755 5.496 4.740 0.002 0.000 0.305 201 N C -0.748 174.767 175.510 0.009 0.000 1.103 201 N CA -0.376 52.681 53.050 0.011 0.000 0.791 201 N CB 2.241 40.730 38.487 0.005 0.000 1.356 201 N HN 0.821 nan 8.380 nan 0.000 0.486 202 I N -2.668 117.916 120.570 0.023 0.000 3.195 202 I HA 0.776 4.947 4.170 0.002 0.000 0.313 202 I C -0.611 175.533 176.117 0.045 0.000 1.237 202 I CA -0.822 60.498 61.300 0.033 0.000 0.963 202 I CB 1.537 39.573 38.000 0.060 0.000 1.278 202 I HN 0.642 nan 8.210 nan 0.000 0.460 203 S N 1.181 116.918 115.700 0.062 0.000 2.656 203 S HA 0.841 5.312 4.470 0.002 0.000 0.265 203 S C -1.006 173.642 174.600 0.080 0.000 1.132 203 S CA -0.402 57.831 58.200 0.056 0.000 0.819 203 S CB 1.653 64.872 63.200 0.031 0.000 1.119 203 S HN 2.091 nan 8.310 nan 0.000 0.476 204 V N -0.613 119.326 119.914 0.043 0.000 2.934 204 V HA 0.581 4.702 4.120 0.002 0.000 0.256 204 V C -1.522 174.571 176.094 -0.003 0.000 1.791 204 V CA 0.159 62.485 62.300 0.044 0.000 0.927 204 V CB 1.047 32.904 31.823 0.058 0.000 1.354 204 V HN 1.277 nan 8.190 nan 0.000 0.455 205 V N 2.796 122.735 119.914 0.042 0.000 5.619 205 V HA 0.362 4.483 4.120 0.002 0.000 0.099 205 V C 0.838 177.021 176.094 0.149 0.000 0.898 205 V CA 1.046 63.374 62.300 0.048 0.000 1.288 205 V CB 0.873 32.716 31.823 0.034 0.000 2.171 205 V HN 0.988 nan 8.190 nan 0.000 0.497 206 D N -0.204 120.271 120.400 0.124 0.000 2.018 206 D HA 0.076 4.717 4.640 0.002 0.000 0.296 206 D C 1.153 177.534 176.300 0.134 0.000 1.100 206 D CA 1.657 55.731 54.000 0.125 0.000 0.986 206 D CB 0.629 41.470 40.800 0.068 0.000 1.127 206 D HN 0.425 nan 8.370 nan 0.000 0.421 207 T N -1.665 112.931 114.554 0.070 0.000 3.057 207 T HA 0.079 4.430 4.350 0.002 0.000 0.254 207 T C -0.093 174.631 174.700 0.040 0.000 0.965 207 T CA -0.131 61.998 62.100 0.048 0.000 0.978 207 T CB 0.230 69.101 68.868 0.005 0.000 1.169 207 T HN 0.185 nan 8.240 nan 0.000 0.489 208 E N 2.120 122.339 120.200 0.032 0.000 2.183 208 E HA 0.496 4.848 4.350 0.002 0.000 0.271 208 E C -0.642 175.974 176.600 0.028 0.000 0.919 208 E CA -0.561 55.854 56.400 0.024 0.000 0.781 208 E CB 1.702 31.410 29.700 0.014 0.000 1.140 208 E HN 0.432 nan 8.360 nan 0.000 0.402 209 T N 0.259 114.827 114.554 0.024 0.000 2.944 209 T HA 0.596 4.947 4.350 0.002 0.000 0.284 209 T C 0.723 175.433 174.700 0.016 0.000 1.010 209 T CA -0.235 61.880 62.100 0.024 0.000 1.025 209 T CB 1.703 70.586 68.868 0.025 0.000 1.079 209 T HN 0.461 nan 8.240 nan 0.000 0.516 210 G N -0.345 108.465 108.800 0.016 0.000 2.815 210 G HA2 0.409 4.370 3.960 0.002 0.000 0.215 210 G HA3 0.409 4.370 3.960 0.002 0.000 0.215 210 G C 0.738 175.644 174.900 0.009 0.000 1.054 210 G CA -0.195 44.911 45.100 0.011 0.000 0.832 210 G HN 0.782 nan 8.290 nan 0.000 0.557 211 R N -1.687 118.820 120.500 0.011 0.000 3.114 211 R HA 0.401 4.742 4.340 0.002 0.000 0.091 211 R C 0.187 176.493 176.300 0.010 0.000 0.551 211 R CA 0.415 56.520 56.100 0.009 0.000 0.367 211 R CB -0.350 29.955 30.300 0.009 0.000 0.351 211 R HN 0.140 nan 8.270 nan 0.000 0.322 212 Q N -2.046 117.761 119.800 0.012 0.000 2.573 212 Q HA 0.524 4.865 4.340 0.002 0.000 0.256 212 Q C -0.776 175.233 176.000 0.015 0.000 0.903 212 Q CA -0.117 55.694 55.803 0.014 0.000 0.554 212 Q CB 1.339 30.083 28.738 0.009 0.000 3.562 212 Q HN 0.249 nan 8.270 nan 0.000 0.240 213 S N -0.057 115.650 115.700 0.013 0.000 3.813 213 S HA 0.087 4.558 4.470 0.002 0.000 0.119 213 S C -1.072 173.535 174.600 0.011 0.000 0.833 213 S CA -0.032 58.174 58.200 0.010 0.000 1.053 213 S CB -0.300 62.905 63.200 0.008 0.000 1.019 213 S HN 0.555 nan 8.310 nan 0.000 0.693 214 N N 1.354 120.061 118.700 0.012 0.000 4.114 214 N HA -0.201 4.540 4.740 0.002 0.000 0.322 214 N C 0.037 175.557 175.510 0.017 0.000 1.975 214 N CA 0.653 53.711 53.050 0.014 0.000 3.159 214 N CB 0.289 38.784 38.487 0.015 0.000 0.253 214 N HN 0.306 nan 8.380 nan 0.000 0.903 215 R N 1.295 121.806 120.500 0.018 0.000 3.160 215 R HA 0.273 4.614 4.340 0.002 0.000 0.266 215 R C 1.131 177.448 176.300 0.028 0.000 1.167 215 R CA 0.317 56.430 56.100 0.022 0.000 1.124 215 R CB 0.112 30.423 30.300 0.019 0.000 1.034 215 R HN 0.468 nan 8.270 nan 0.000 0.536 216 V N -2.556 117.378 119.914 0.033 0.000 3.273 216 V HA 0.146 4.267 4.120 0.002 0.000 0.208 216 V C -0.462 175.655 176.094 0.039 0.000 1.464 216 V CA 0.015 62.338 62.300 0.039 0.000 1.270 216 V CB -0.247 31.607 31.823 0.051 0.000 1.161 216 V HN 0.818 nan 8.190 nan 0.000 0.512 217 E N 0.771 120.993 120.200 0.037 0.000 7.553 217 E HA -0.140 4.211 4.350 0.002 0.000 0.426 217 E C -0.794 175.830 176.600 0.040 0.000 0.455 217 E CA 0.533 56.953 56.400 0.034 0.000 0.852 217 E CB 0.066 29.786 29.700 0.032 0.000 0.955 217 E HN 0.805 nan 8.360 nan 0.000 0.262 218 V N 2.113 122.048 119.914 0.035 0.000 2.326 218 V HA 0.421 4.542 4.120 0.002 0.000 0.254 218 V C 0.447 176.563 176.094 0.037 0.000 1.022 218 V CA -0.810 61.514 62.300 0.039 0.000 1.074 218 V CB 0.617 32.454 31.823 0.024 0.000 1.305 218 V HN 0.428 nan 8.190 nan 0.000 0.506 219 K N 2.509 122.934 120.400 0.042 0.000 2.494 219 K HA 0.082 4.403 4.320 0.002 0.000 0.273 219 K C 0.533 177.167 176.600 0.057 0.000 0.970 219 K CA 0.612 56.923 56.287 0.041 0.000 0.963 219 K CB 0.038 32.559 32.500 0.035 0.000 0.913 219 K HN 0.889 nan 8.250 nan 0.000 0.502 220 N N 1.802 120.534 118.700 0.053 0.000 3.585 220 N HA -0.217 4.524 4.740 0.002 0.000 0.280 220 N C -1.403 174.176 175.510 0.116 0.000 1.982 220 N CA 1.316 54.416 53.050 0.083 0.000 2.260 220 N CB -0.710 37.838 38.487 0.101 0.000 0.635 220 N HN 0.704 nan 8.380 nan 0.000 0.546 221 M N 0.258 119.915 119.600 0.095 0.000 2.902 221 M HA 0.094 4.575 4.480 0.002 0.000 0.129 221 M C -0.359 175.951 176.300 0.016 0.000 0.921 221 M CA -0.773 54.584 55.300 0.095 0.000 0.602 221 M CB -0.908 31.638 32.600 -0.091 0.000 3.093 221 M HN 0.493 nan 8.290 nan 0.000 0.272 222 N N 1.376 120.089 118.700 0.021 0.000 2.235 222 N HA 0.379 5.120 4.740 0.002 0.000 0.231 222 N C -0.198 175.246 175.510 -0.110 0.000 1.330 222 N CA 1.141 54.144 53.050 -0.078 0.000 0.898 222 N CB 0.940 39.384 38.487 -0.072 0.000 1.151 222 N HN 0.845 nan 8.380 nan 0.000 0.472 223 S N -1.841 113.740 115.700 -0.199 0.000 3.223 223 S HA -0.160 4.311 4.470 0.002 0.000 0.856 223 S C 0.455 174.972 174.600 -0.138 0.000 1.079 223 S CA 0.078 58.199 58.200 -0.133 0.000 1.166 223 S CB -0.964 62.186 63.200 -0.084 0.000 0.818 223 S HN 0.544 nan 8.310 nan 0.000 0.256 224 F N 2.287 122.255 119.950 0.030 0.000 2.270 224 F HA 0.050 4.577 4.527 0.001 0.000 0.295 224 F C 2.340 178.168 175.800 0.045 0.000 1.087 224 F CA 0.937 58.950 58.000 0.022 0.000 1.365 224 F CB -0.210 38.792 39.000 0.003 0.000 1.056 224 F HN 0.662 nan 8.300 nan 0.000 0.506 225 R N -0.395 120.283 120.500 0.298 0.000 2.339 225 R HA -0.069 4.272 4.340 0.002 0.000 0.199 225 R C 0.556 177.021 176.300 0.275 0.000 1.018 225 R CA 1.054 57.297 56.100 0.240 0.000 1.036 225 R CB -0.928 29.516 30.300 0.241 0.000 0.899 225 R HN 0.280 nan 8.270 nan 0.000 0.473 226 F N -0.540 119.371 119.950 -0.065 0.000 2.746 226 F HA 0.163 4.692 4.527 0.003 0.000 0.313 226 F C 1.717 177.237 175.800 -0.467 0.000 1.095 226 F CA -0.439 57.424 58.000 -0.228 0.000 1.224 226 F CB 0.804 39.748 39.000 -0.093 0.000 1.060 226 F HN -0.135 nan 8.300 nan 0.000 0.584 227 V N -0.884 118.941 119.914 -0.148 0.000 3.174 227 V HA -0.034 4.087 4.120 0.002 0.000 0.254 227 V C 1.903 177.882 176.094 -0.192 0.000 1.120 227 V CA 1.590 63.766 62.300 -0.208 0.000 1.114 227 V CB 0.193 31.954 31.823 -0.103 0.000 0.756 227 V HN 0.330 nan 8.190 nan 0.000 0.467 228 E N 0.496 120.618 120.200 -0.130 0.000 2.011 228 E HA -0.210 4.141 4.350 0.002 0.000 0.191 228 E C 2.292 178.794 176.600 -0.162 0.000 0.980 228 E CA 0.878 57.220 56.400 -0.098 0.000 0.814 228 E CB -0.211 29.475 29.700 -0.023 0.000 0.775 228 E HN 0.459 nan 8.360 nan 0.000 0.454 229 R N -0.295 120.080 120.500 -0.209 0.000 2.355 229 R HA -0.095 4.246 4.340 0.002 0.000 0.219 229 R C 1.328 177.419 176.300 -0.347 0.000 1.107 229 R CA 1.105 57.087 56.100 -0.197 0.000 1.021 229 R CB -0.018 30.189 30.300 -0.154 0.000 0.852 229 R HN 0.197 nan 8.270 nan 0.000 0.475 230 A N -0.954 121.480 122.820 -0.643 0.000 2.167 230 A HA 0.204 4.525 4.320 0.002 0.000 0.208 230 A C 1.652 179.125 177.584 -0.186 0.000 1.198 230 A CA -0.110 51.491 52.037 -0.726 0.000 0.863 230 A CB 0.253 18.337 19.000 -1.527 0.000 0.904 230 A HN 0.300 nan 8.150 nan 0.000 0.484 231 L N -0.867 120.266 121.223 -0.151 0.000 2.375 231 L HA 0.048 4.389 4.340 0.002 0.000 0.215 231 L C 2.268 179.156 176.870 0.031 0.000 1.108 231 L CA 0.641 55.460 54.840 -0.035 0.000 0.830 231 L CB -0.118 41.898 42.059 -0.072 0.000 0.959 231 L HN 0.497 nan 8.230 nan 0.000 0.457 232 E N 0.173 120.383 120.200 0.016 0.000 2.021 232 E HA -0.317 4.034 4.350 0.002 0.000 0.200 232 E C 2.073 178.801 176.600 0.213 0.000 1.015 232 E CA 1.930 58.386 56.400 0.093 0.000 0.824 232 E CB -0.207 29.531 29.700 0.064 0.000 0.762 232 E HN 0.365 nan 8.360 nan 0.000 0.454 233 Y N 1.379 121.736 120.300 0.094 0.000 2.207 233 Y HA -0.177 4.374 4.550 0.002 0.000 0.287 233 Y C 1.328 177.313 175.900 0.141 0.000 1.156 233 Y CA 1.638 59.823 58.100 0.142 0.000 1.182 233 Y CB -0.029 38.564 38.460 0.222 0.000 0.979 233 Y HN -0.016 nan 8.280 nan 0.000 0.521 234 E N -0.617 119.843 120.200 0.433 0.000 2.424 234 E HA 0.069 4.420 4.350 0.002 0.000 0.237 234 E C 0.154 176.932 176.600 0.296 0.000 1.381 234 E CA 0.188 56.787 56.400 0.331 0.000 1.587 234 E CB -1.048 28.789 29.700 0.229 0.000 1.398 234 E HN 0.551 nan 8.360 nan 0.000 0.439 235 F N -1.386 118.584 119.950 0.034 0.000 2.229 235 F HA 0.172 4.701 4.527 0.002 0.000 0.319 235 F C 1.353 177.125 175.800 -0.046 0.000 0.865 235 F CA -0.223 57.773 58.000 -0.007 0.000 1.087 235 F CB 0.511 39.515 39.000 0.008 0.000 1.159 235 F HN 0.011 nan 8.300 nan 0.000 0.669 236 E N 0.711 120.890 120.200 -0.034 0.000 2.267 236 E HA -0.189 4.162 4.350 0.002 0.000 0.197 236 E C 1.624 178.084 176.600 -0.232 0.000 0.998 236 E CA 0.878 57.175 56.400 -0.173 0.000 0.830 236 E CB -0.008 29.589 29.700 -0.171 0.000 0.751 236 E HN 0.277 nan 8.360 nan 0.000 0.491 237 R N 0.048 120.422 120.500 -0.209 0.000 2.437 237 R HA 0.214 4.555 4.340 0.002 0.000 0.257 237 R C 1.701 177.931 176.300 -0.118 0.000 0.927 237 R CA -0.091 55.911 56.100 -0.163 0.000 1.078 237 R CB 0.465 30.685 30.300 -0.134 0.000 1.161 237 R HN 0.164 nan 8.270 nan 0.000 0.529 238 I N 1.092 121.575 120.570 -0.145 0.000 3.728 238 I HA -0.082 4.089 4.170 0.002 0.000 0.307 238 I C 1.376 177.318 176.117 -0.292 0.000 1.276 238 I CA 0.412 61.620 61.300 -0.153 0.000 1.285 238 I CB 0.520 38.481 38.000 -0.066 0.000 1.038 238 I HN -0.042 nan 8.210 nan 0.000 0.445 239 V N -1.807 117.889 119.914 -0.363 0.000 2.575 239 V HA 0.030 4.151 4.120 0.002 0.000 0.242 239 V C 1.695 177.643 176.094 -0.244 0.000 1.045 239 V CA 0.383 62.431 62.300 -0.419 0.000 1.065 239 V CB -0.882 30.709 31.823 -0.388 0.000 0.717 239 V HN 0.183 nan 8.190 nan 0.000 0.467 240 K N 1.638 121.937 120.400 -0.169 0.000 2.620 240 K HA 0.346 4.667 4.320 0.002 0.000 0.234 240 K C 0.447 176.985 176.600 -0.104 0.000 1.194 240 K CA 0.488 56.712 56.287 -0.105 0.000 1.186 240 K CB -0.421 32.026 32.500 -0.088 0.000 1.270 240 K HN 0.676 nan 8.250 nan 0.000 0.235 241 A N 1.525 124.267 122.820 -0.130 0.000 2.522 241 A HA 0.203 4.524 4.320 0.002 0.000 0.204 241 A C 0.993 178.523 177.584 -0.090 0.000 1.826 241 A CA -0.456 51.509 52.037 -0.119 0.000 1.652 241 A CB -0.110 18.786 19.000 -0.174 0.000 1.452 241 A HN 0.477 nan 8.150 nan 0.000 0.477 242 M N 0.662 120.196 119.600 -0.109 0.000 2.776 242 M HA 0.032 4.513 4.480 0.002 0.000 0.233 242 M C 0.217 176.506 176.300 -0.019 0.000 1.078 242 M CA 0.715 55.981 55.300 -0.056 0.000 1.058 242 M CB 0.098 32.667 32.600 -0.050 0.000 1.611 242 M HN 0.405 nan 8.290 nan 0.000 0.541 243 E N 0.574 120.751 120.200 -0.037 0.000 2.830 243 E HA 0.171 4.522 4.350 0.002 0.000 0.225 243 E C -0.037 176.558 176.600 -0.008 0.000 1.109 243 E CA 0.085 56.495 56.400 0.017 0.000 1.392 243 E CB 0.203 29.936 29.700 0.056 0.000 1.349 243 E HN 0.391 nan 8.360 nan 0.000 0.433 244 R N -0.869 119.624 120.500 -0.013 0.000 2.555 244 R HA 0.007 4.348 4.340 0.002 0.000 0.050 244 R C -0.198 176.093 176.300 -0.014 0.000 0.500 244 R CA 0.579 56.671 56.100 -0.014 0.000 0.738 244 R CB -0.545 29.741 30.300 -0.023 0.000 0.868 244 R HN 0.306 nan 8.270 nan 0.000 0.584 245 G N 1.978 110.771 108.800 -0.012 0.000 3.144 245 G HA2 -0.188 3.773 3.960 0.002 0.000 0.247 245 G HA3 -0.188 3.773 3.960 0.002 0.000 0.247 245 G C -0.691 174.199 174.900 -0.018 0.000 0.899 245 G CA 0.818 45.911 45.100 -0.011 0.000 0.822 245 G HN 0.459 nan 8.290 nan 0.000 0.362 246 E N 1.399 121.585 120.200 -0.022 0.000 2.584 246 E HA 0.457 4.808 4.350 0.002 0.000 0.295 246 E C -1.305 175.276 176.600 -0.031 0.000 1.109 246 E CA -0.625 55.759 56.400 -0.027 0.000 0.900 246 E CB 0.764 30.442 29.700 -0.036 0.000 1.195 246 E HN 0.243 nan 8.360 nan 0.000 0.433 247 D N 1.146 121.532 120.400 -0.023 0.000 2.326 247 D HA 0.339 4.980 4.640 0.002 0.000 0.251 247 D C -0.707 175.578 176.300 -0.025 0.000 1.023 247 D CA -0.415 53.572 54.000 -0.022 0.000 0.966 247 D CB 1.948 42.742 40.800 -0.010 0.000 1.156 247 D HN 0.208 nan 8.370 nan 0.000 0.494 248 V N 1.833 121.733 119.914 -0.023 0.000 2.304 248 V HA 0.255 4.377 4.120 0.002 0.000 0.262 248 V C -0.013 176.080 176.094 -0.001 0.000 1.061 248 V CA -0.175 62.114 62.300 -0.017 0.000 0.872 248 V CB 0.130 31.940 31.823 -0.021 0.000 1.077 248 V HN 0.501 nan 8.190 nan 0.000 0.480 249 E N 7.385 127.588 120.200 0.004 0.000 2.664 249 E HA 0.507 4.858 4.350 0.002 0.000 0.245 249 E C -0.636 175.974 176.600 0.017 0.000 1.016 249 E CA -0.875 55.531 56.400 0.010 0.000 0.963 249 E CB 1.248 30.953 29.700 0.008 0.000 1.360 249 E HN 0.675 nan 8.360 nan 0.000 0.472 250 R N -0.413 120.098 120.500 0.018 0.000 2.596 250 R HA 0.483 4.824 4.340 0.002 0.000 0.267 250 R C -0.357 175.958 176.300 0.024 0.000 1.026 250 R CA -0.246 55.868 56.100 0.022 0.000 1.087 250 R CB 0.809 31.122 30.300 0.023 0.000 1.132 250 R HN 0.823 nan 8.270 nan 0.000 0.531 251 E N -1.008 119.209 120.200 0.028 0.000 5.275 251 E HA 0.002 4.353 4.350 0.002 0.000 0.508 251 E C -1.759 174.861 176.600 0.033 0.000 1.275 251 E CA -0.728 55.689 56.400 0.029 0.000 2.653 251 E CB -0.133 29.584 29.700 0.029 0.000 0.938 251 E HN 0.463 nan 8.360 nan 0.000 0.295 252 T N 0.690 115.264 114.554 0.033 0.000 2.912 252 T HA 0.715 5.066 4.350 0.002 0.000 0.299 252 T C -1.098 173.625 174.700 0.039 0.000 1.052 252 T CA -0.848 61.274 62.100 0.036 0.000 0.996 252 T CB 1.246 70.134 68.868 0.032 0.000 1.070 252 T HN 0.475 nan 8.240 nan 0.000 0.465 253 R N 0.619 121.147 120.500 0.048 0.000 2.686 253 R HA 0.746 5.087 4.340 0.002 0.000 0.283 253 R C -0.034 176.307 176.300 0.068 0.000 0.978 253 R CA -1.063 55.070 56.100 0.055 0.000 0.897 253 R CB 2.213 32.553 30.300 0.065 0.000 1.192 253 R HN 0.745 nan 8.270 nan 0.000 0.457 254 G N 0.779 109.624 108.800 0.075 0.000 2.820 254 G HA2 0.547 4.508 3.960 0.002 0.000 0.291 254 G HA3 0.547 4.508 3.960 0.002 0.000 0.291 254 G C -1.706 173.299 174.900 0.174 0.000 1.323 254 G CA -0.502 44.668 45.100 0.117 0.000 1.055 254 G HN 0.566 nan 8.290 nan 0.000 0.520 255 W N 1.413 122.696 121.300 -0.029 0.000 2.781 255 W HA 0.505 5.165 4.660 0.001 0.000 0.333 255 W C -1.853 174.656 176.519 -0.016 0.000 1.047 255 W CA -1.323 55.984 57.345 -0.063 0.000 1.236 255 W CB 1.563 30.978 29.460 -0.075 0.000 1.394 255 W HN 0.510 nan 8.180 nan 0.000 0.466 256 D N 5.604 125.666 120.400 -0.563 0.000 2.338 256 D HA 0.061 4.702 4.640 0.002 0.000 0.255 256 D C 1.602 177.420 176.300 -0.803 0.000 1.237 256 D CA 0.030 53.723 54.000 -0.511 0.000 0.883 256 D CB 0.850 41.423 40.800 -0.379 0.000 1.087 256 D HN 0.431 nan 8.370 nan 0.000 0.485 257 M N 2.811 122.274 119.600 -0.229 0.000 2.686 257 M HA 0.145 4.626 4.480 0.002 0.000 0.246 257 M C 0.952 177.350 176.300 0.162 0.000 1.096 257 M CA 0.686 56.177 55.300 0.318 0.000 1.076 257 M CB 0.394 33.291 32.600 0.493 0.000 1.504 257 M HN 0.263 nan 8.290 nan 0.000 0.524 258 A N 1.183 123.960 122.820 -0.072 0.000 1.896 258 A HA 0.089 4.410 4.320 0.002 0.000 0.213 258 A C 2.166 179.694 177.584 -0.094 0.000 1.306 258 A CA 1.204 53.216 52.037 -0.043 0.000 0.626 258 A CB -1.153 17.814 19.000 -0.055 0.000 0.994 258 A HN 0.604 nan 8.150 nan 0.000 0.475 259 T N -2.180 112.261 114.554 -0.188 0.000 2.504 259 T HA -0.019 4.332 4.350 0.002 0.000 0.243 259 T C 0.990 175.531 174.700 -0.266 0.000 1.206 259 T CA 1.667 63.652 62.100 -0.192 0.000 1.356 259 T CB -0.211 68.534 68.868 -0.206 0.000 0.910 259 T HN 0.400 nan 8.240 nan 0.000 0.393 260 K N -0.090 120.014 120.400 -0.493 0.000 3.374 260 K HA 0.230 4.551 4.320 0.002 0.000 0.104 260 K C -1.022 175.122 176.600 -0.760 0.000 0.924 260 K CA -0.116 55.757 56.287 -0.689 0.000 0.950 260 K CB -0.321 32.084 32.500 -0.158 0.000 0.659 260 K HN 0.621 nan 8.250 nan 0.000 0.343 261 I N -0.393 119.635 120.570 -0.903 0.000 3.522 261 I HA 0.558 4.729 4.170 0.002 0.000 0.292 261 I C 0.064 175.790 176.117 -0.652 0.000 1.147 261 I CA -1.131 59.688 61.300 -0.802 0.000 1.032 261 I CB 1.981 39.735 38.000 -0.411 0.000 1.337 261 I HN 0.081 nan 8.210 nan 0.000 0.496 262 T N -0.895 113.354 114.554 -0.508 0.000 2.916 262 T HA 0.804 5.155 4.350 0.002 0.000 0.305 262 T C -0.844 173.806 174.700 -0.083 0.000 1.119 262 T CA -0.648 61.342 62.100 -0.182 0.000 1.008 262 T CB 1.808 70.634 68.868 -0.071 0.000 1.129 262 T HN 0.349 nan 8.240 nan 0.000 0.480 263 V N 0.953 120.853 119.914 -0.024 0.000 3.155 263 V HA 0.619 4.740 4.120 0.002 0.000 0.313 263 V C 0.846 176.951 176.094 0.019 0.000 1.162 263 V CA -0.786 61.511 62.300 -0.005 0.000 1.048 263 V CB 1.847 33.658 31.823 -0.019 0.000 1.092 263 V HN 1.082 nan 8.190 nan 0.000 0.447 264 S N 0.837 116.547 115.700 0.018 0.000 2.407 264 S HA 0.442 4.913 4.470 0.002 0.000 0.160 264 S C 0.094 174.705 174.600 0.018 0.000 1.066 264 S CA 0.578 58.791 58.200 0.022 0.000 1.501 264 S CB 0.054 63.267 63.200 0.021 0.000 0.675 264 S HN 0.796 nan 8.310 nan 0.000 0.421 265 M N 0.236 119.844 119.600 0.013 0.000 2.520 265 M HA 0.618 5.099 4.480 0.002 0.000 0.283 265 M C -0.380 175.923 176.300 0.005 0.000 1.237 265 M CA -0.732 54.574 55.300 0.010 0.000 0.885 265 M CB 2.363 34.970 32.600 0.012 0.000 1.727 265 M HN 0.432 nan 8.290 nan 0.000 0.468 266 R N 0.922 121.424 120.500 0.002 0.000 2.880 266 R HA 0.276 4.618 4.340 0.002 0.000 0.156 266 R C 1.083 177.381 176.300 -0.002 0.000 0.884 266 R CA 0.699 56.798 56.100 -0.002 0.000 1.623 266 R CB -0.438 29.858 30.300 -0.007 0.000 1.687 266 R HN 0.947 nan 8.270 nan 0.000 0.538 267 G N 1.984 110.783 108.800 -0.001 0.000 2.484 267 G HA2 -0.138 3.823 3.960 0.002 0.000 0.215 267 G HA3 -0.138 3.823 3.960 0.002 0.000 0.215 267 G C 0.037 174.941 174.900 0.006 0.000 1.219 267 G CA 1.508 46.611 45.100 0.004 0.000 0.791 267 G HN 0.371 nan 8.290 nan 0.000 0.550 268 K N -0.605 119.794 120.400 -0.002 0.000 3.269 268 K HA -0.103 4.218 4.320 0.002 0.000 0.269 268 K C -0.687 175.904 176.600 -0.015 0.000 1.234 268 K CA 0.420 56.705 56.287 -0.004 0.000 0.802 268 K CB -1.517 30.985 32.500 0.003 0.000 1.416 268 K HN 0.427 nan 8.250 nan 0.000 0.525 269 E N 1.876 122.053 120.200 -0.038 0.000 2.028 269 E HA 0.092 4.443 4.350 0.002 0.000 0.275 269 E C 0.141 176.706 176.600 -0.058 0.000 1.171 269 E CA -0.162 56.194 56.400 -0.074 0.000 1.186 269 E CB 0.383 29.987 29.700 -0.160 0.000 1.256 269 E HN 0.208 nan 8.360 nan 0.000 0.474 270 E N 1.050 121.231 120.200 -0.033 0.000 3.056 270 E HA -0.007 4.344 4.350 0.002 0.000 0.275 270 E C -0.064 176.556 176.600 0.032 0.000 1.468 270 E CA 0.043 56.441 56.400 -0.003 0.000 1.219 270 E CB 0.392 30.091 29.700 -0.002 0.000 1.119 270 E HN 0.339 nan 8.360 nan 0.000 0.710 271 E N 1.008 121.247 120.200 0.065 0.000 2.261 271 E HA 0.096 4.447 4.350 0.002 0.000 0.308 271 E C -0.308 176.344 176.600 0.087 0.000 1.400 271 E CA -0.380 56.111 56.400 0.151 0.000 1.542 271 E CB 0.314 30.092 29.700 0.131 0.000 1.369 271 E HN 0.256 nan 8.360 nan 0.000 0.493 272 S N 1.149 116.790 115.700 -0.099 0.000 2.375 272 S HA -0.016 4.455 4.470 0.002 0.000 0.231 272 S C 0.458 174.909 174.600 -0.247 0.000 1.319 272 S CA -0.247 57.815 58.200 -0.231 0.000 0.983 272 S CB 0.246 63.229 63.200 -0.361 0.000 0.889 272 S HN 0.417 nan 8.310 nan 0.000 0.489 273 D N -0.393 119.814 120.400 -0.321 0.000 2.453 273 D HA 0.300 4.941 4.640 0.002 0.000 0.238 273 D C -0.873 175.263 176.300 -0.274 0.000 1.088 273 D CA -0.447 53.453 54.000 -0.166 0.000 0.854 273 D CB 0.257 41.019 40.800 -0.062 0.000 1.076 273 D HN 0.418 nan 8.370 nan 0.000 0.533 274 Y N 2.449 122.687 120.300 -0.103 0.000 2.482 274 Y HA 0.220 4.771 4.550 0.002 0.000 0.270 274 Y C 0.703 176.335 175.900 -0.446 0.000 1.152 274 Y CA -0.326 57.599 58.100 -0.292 0.000 1.292 274 Y CB 0.083 38.272 38.460 -0.452 0.000 1.070 274 Y HN 0.217 nan 8.280 nan 0.000 0.528 275 R N 0.319 120.734 120.500 -0.142 0.000 2.557 275 R HA -0.244 4.097 4.340 0.002 0.000 0.289 275 R C -1.704 174.418 176.300 -0.297 0.000 1.001 275 R CA 0.211 56.235 56.100 -0.127 0.000 0.869 275 R CB -2.105 28.150 30.300 -0.074 0.000 2.320 275 R HN 0.286 nan 8.270 nan 0.000 0.517 276 Y N 3.834 124.005 120.300 -0.216 0.000 2.477 276 Y HA 0.289 4.840 4.550 0.002 0.000 0.349 276 Y C 0.589 176.454 175.900 -0.058 0.000 0.977 276 Y CA -0.649 57.244 58.100 -0.346 0.000 1.214 276 Y CB 0.392 38.381 38.460 -0.786 0.000 1.124 276 Y HN 0.327 nan 8.280 nan 0.000 0.521 277 F N 3.175 123.199 119.950 0.123 0.000 2.575 277 F HA 0.872 5.400 4.527 0.002 0.000 0.330 277 F C -3.254 172.662 175.800 0.193 0.000 1.056 277 F CA -4.393 53.727 58.000 0.199 0.000 0.964 277 F CB 0.646 39.689 39.000 0.072 0.000 1.258 277 F HN 0.072 nan 8.300 nan 0.000 0.484 278 P HA 0.139 nan 4.420 nan 0.000 0.275 278 P C -1.079 176.452 177.300 0.385 0.000 1.227 278 P CA -0.079 63.261 63.100 0.400 0.000 0.781 278 P CB 0.654 32.448 31.700 0.156 0.000 0.906 279 E N 5.072 125.402 120.200 0.216 0.000 1.932 279 E HA 0.116 4.467 4.350 0.002 0.000 0.275 279 E C -1.827 174.803 176.600 0.050 0.000 1.159 279 E CA -2.005 54.455 56.400 0.100 0.000 0.905 279 E CB -0.137 29.531 29.700 -0.054 0.000 1.059 279 E HN 0.247 nan 8.360 nan 0.000 0.400 280 P HA -0.071 nan 4.420 nan 0.000 0.225 280 P C 0.095 177.388 177.300 -0.012 0.000 1.148 280 P CA 0.703 63.794 63.100 -0.016 0.000 0.779 280 P CB 0.332 31.991 31.700 -0.068 0.000 0.780 281 D N -0.649 119.736 120.400 -0.025 0.000 2.348 281 D HA 0.013 4.654 4.640 0.002 0.000 0.216 281 D C 0.789 177.076 176.300 -0.023 0.000 0.970 281 D CA 0.893 54.874 54.000 -0.033 0.000 0.889 281 D CB 0.180 40.943 40.800 -0.061 0.000 0.912 281 D HN 0.284 nan 8.370 nan 0.000 0.524 282 I N 1.642 122.212 120.570 0.001 0.000 2.533 282 I HA 0.238 4.409 4.170 0.002 0.000 0.290 282 I C -2.442 173.734 176.117 0.098 0.000 1.056 282 I CA -2.183 59.155 61.300 0.065 0.000 1.057 282 I CB 2.734 40.805 38.000 0.118 0.000 1.240 282 I HN -0.330 nan 8.210 nan 0.000 0.423 283 P HA 0.298 nan 4.420 nan 0.000 0.277 283 P C -2.586 174.772 177.300 0.097 0.000 1.240 283 P CA -1.413 61.739 63.100 0.086 0.000 0.798 283 P CB -0.097 31.648 31.700 0.075 0.000 0.979 284 P HA 0.001 nan 4.420 nan 0.000 0.267 284 P C -0.339 176.962 177.300 0.002 0.000 1.200 284 P CA 0.081 63.175 63.100 -0.011 0.000 0.772 284 P CB 0.482 32.216 31.700 0.057 0.000 0.855 285 V N 4.054 123.902 119.914 -0.110 0.000 2.385 285 V HA 0.173 4.294 4.120 0.002 0.000 0.269 285 V C 0.116 176.204 176.094 -0.009 0.000 1.043 285 V CA -0.414 61.851 62.300 -0.058 0.000 0.906 285 V CB 0.985 32.738 31.823 -0.117 0.000 0.995 285 V HN 0.408 nan 8.190 nan 0.000 0.467 286 V N 5.854 125.806 119.914 0.063 0.000 2.378 286 V HA 0.606 4.727 4.120 0.002 0.000 0.288 286 V C -0.595 175.516 176.094 0.028 0.000 1.016 286 V CA -0.980 61.391 62.300 0.118 0.000 0.840 286 V CB 1.453 33.380 31.823 0.173 0.000 0.994 286 V HN 0.608 nan 8.190 nan 0.000 0.431 287 L N 5.223 126.468 121.223 0.037 0.000 2.278 287 L HA 0.490 4.831 4.340 0.002 0.000 0.287 287 L C 0.886 177.762 176.870 0.010 0.000 1.072 287 L CA 0.569 55.402 54.840 -0.012 0.000 0.819 287 L CB 1.182 43.278 42.059 0.061 0.000 1.176 287 L HN 0.909 nan 8.230 nan 0.000 0.435 288 S N 3.884 119.537 115.700 -0.078 0.000 2.629 288 S HA -0.050 4.421 4.470 0.002 0.000 0.302 288 S C 0.863 175.550 174.600 0.147 0.000 1.244 288 S CA -0.445 57.767 58.200 0.019 0.000 1.098 288 S CB 0.075 63.264 63.200 -0.018 0.000 0.858 288 S HN 0.597 nan 8.310 nan 0.000 0.502 289 D N 2.871 123.332 120.400 0.102 0.000 2.116 289 D HA -0.137 4.504 4.640 0.002 0.000 0.193 289 D C 0.501 176.874 176.300 0.122 0.000 0.998 289 D CA 1.303 55.363 54.000 0.099 0.000 0.836 289 D CB -0.198 40.638 40.800 0.061 0.000 0.951 289 D HN 0.671 nan 8.370 nan 0.000 0.449 290 E N -0.542 119.726 120.200 0.114 0.000 1.999 290 E HA 0.158 4.509 4.350 0.002 0.000 0.296 290 E C 0.042 176.772 176.600 0.216 0.000 1.187 290 E CA -0.028 56.442 56.400 0.118 0.000 1.229 290 E CB -0.359 29.390 29.700 0.082 0.000 1.131 290 E HN 0.493 nan 8.360 nan 0.000 0.478 291 Y N -0.121 120.190 120.300 0.019 0.000 2.902 291 Y HA -0.114 4.437 4.550 0.002 0.000 0.345 291 Y C 0.397 176.309 175.900 0.020 0.000 0.885 291 Y CA 0.114 58.227 58.100 0.021 0.000 0.863 291 Y CB -0.705 37.771 38.460 0.027 0.000 1.338 291 Y HN 0.296 nan 8.280 nan 0.000 0.522 292 L N 1.781 123.124 121.223 0.199 0.000 2.156 292 L HA 0.040 4.381 4.340 0.002 0.000 0.208 292 L C 1.359 178.197 176.870 -0.053 0.000 1.095 292 L CA 1.739 56.618 54.840 0.064 0.000 0.770 292 L CB -0.173 42.024 42.059 0.230 0.000 0.914 292 L HN 0.280 nan 8.230 nan 0.000 0.439 293 E N 0.179 120.370 120.200 -0.016 0.000 2.526 293 E HA -0.146 4.205 4.350 0.002 0.000 0.198 293 E C 1.279 177.838 176.600 -0.068 0.000 1.091 293 E CA 0.320 56.702 56.400 -0.030 0.000 0.880 293 E CB 0.094 29.792 29.700 -0.004 0.000 0.873 293 E HN 0.534 nan 8.360 nan 0.000 0.527 294 E N 0.037 120.155 120.200 -0.138 0.000 2.447 294 E HA 0.036 4.387 4.350 0.002 0.000 0.204 294 E C 0.529 176.998 176.600 -0.219 0.000 0.977 294 E CA 0.176 56.473 56.400 -0.171 0.000 0.950 294 E CB 0.944 30.525 29.700 -0.198 0.000 0.975 294 E HN -0.017 nan 8.360 nan 0.000 0.496 295 V N 1.391 121.148 119.914 -0.262 0.000 2.940 295 V HA 0.195 4.316 4.120 0.002 0.000 0.366 295 V C 1.191 177.216 176.094 -0.115 0.000 1.353 295 V CA 0.116 62.294 62.300 -0.203 0.000 1.232 295 V CB 0.527 32.198 31.823 -0.254 0.000 1.278 295 V HN -0.016 nan 8.190 nan 0.000 0.546 296 K N 0.629 120.974 120.400 -0.092 0.000 2.412 296 K HA 0.221 4.542 4.320 0.002 0.000 0.202 296 K C 1.710 178.276 176.600 -0.058 0.000 1.102 296 K CA 0.241 56.492 56.287 -0.061 0.000 1.027 296 K CB 0.447 32.922 32.500 -0.041 0.000 0.931 296 K HN 0.271 nan 8.250 nan 0.000 0.557 297 K N 0.077 120.437 120.400 -0.067 0.000 2.353 297 K HA 0.087 4.408 4.320 0.002 0.000 0.195 297 K C 0.766 177.328 176.600 -0.063 0.000 1.031 297 K CA 0.215 56.469 56.287 -0.056 0.000 1.079 297 K CB 0.564 33.034 32.500 -0.050 0.000 0.857 297 K HN 0.025 nan 8.250 nan 0.000 0.535 298 E N 0.797 120.949 120.200 -0.080 0.000 2.086 298 E HA -0.046 4.305 4.350 0.002 0.000 0.190 298 E C 0.627 177.173 176.600 -0.090 0.000 0.975 298 E CA 0.273 56.623 56.400 -0.084 0.000 0.813 298 E CB -0.227 29.415 29.700 -0.096 0.000 0.768 298 E HN 0.234 nan 8.360 nan 0.000 0.457 299 L N 1.786 122.953 121.223 -0.093 0.000 2.453 299 L HA 0.310 4.651 4.340 0.002 0.000 0.272 299 L C -2.251 174.563 176.870 -0.094 0.000 1.182 299 L CA -1.625 53.151 54.840 -0.106 0.000 0.858 299 L CB -0.590 41.411 42.059 -0.097 0.000 1.120 299 L HN -0.220 nan 8.230 nan 0.000 0.474 300 P HA 0.211 nan 4.420 nan 0.000 0.278 300 P C -0.887 176.374 177.300 -0.065 0.000 1.258 300 P CA -0.572 62.459 63.100 -0.116 0.000 0.811 300 P CB 0.702 32.272 31.700 -0.218 0.000 1.063 301 E N 0.989 121.171 120.200 -0.030 0.000 2.299 301 E HA 0.120 4.471 4.350 0.002 0.000 0.272 301 E C -0.241 176.404 176.600 0.075 0.000 1.043 301 E CA -0.503 55.902 56.400 0.010 0.000 0.895 301 E CB 0.225 29.931 29.700 0.011 0.000 1.011 301 E HN 0.257 nan 8.360 nan 0.000 0.432 302 L N 7.150 128.423 121.223 0.084 0.000 2.426 302 L HA 0.079 4.421 4.340 0.002 0.000 0.271 302 L C -1.245 175.656 176.870 0.051 0.000 1.169 302 L CA -1.414 53.515 54.840 0.148 0.000 0.836 302 L CB 0.395 42.492 42.059 0.064 0.000 1.112 302 L HN 0.582 nan 8.230 nan 0.000 0.465 303 P HA -0.131 nan 4.420 nan 0.000 0.234 303 P C 0.571 177.800 177.300 -0.119 0.000 1.162 303 P CA 0.756 63.798 63.100 -0.097 0.000 0.759 303 P CB 0.485 32.056 31.700 -0.215 0.000 0.813 304 D N 0.058 120.407 120.400 -0.086 0.000 2.240 304 D HA -0.053 4.588 4.640 0.002 0.000 0.206 304 D C 1.635 177.896 176.300 -0.064 0.000 0.963 304 D CA 0.959 54.915 54.000 -0.073 0.000 0.863 304 D CB 0.198 40.968 40.800 -0.049 0.000 0.973 304 D HN 0.160 nan 8.370 nan 0.000 0.501 305 E N -0.262 119.904 120.200 -0.056 0.000 2.307 305 E HA 0.025 4.376 4.350 0.002 0.000 0.195 305 E C 1.607 178.154 176.600 -0.089 0.000 0.975 305 E CA 0.159 56.531 56.400 -0.047 0.000 0.878 305 E CB 0.213 29.902 29.700 -0.018 0.000 0.845 305 E HN -0.019 nan 8.360 nan 0.000 0.488 306 K N 1.220 121.537 120.400 -0.138 0.000 2.218 306 K HA -0.160 4.161 4.320 0.002 0.000 0.205 306 K C 1.653 177.930 176.600 -0.538 0.000 1.046 306 K CA 1.400 57.511 56.287 -0.293 0.000 0.933 306 K CB -0.116 32.225 32.500 -0.265 0.000 0.728 306 K HN 0.150 nan 8.250 nan 0.000 0.454 307 A N 0.644 123.275 122.820 -0.314 0.000 1.844 307 A HA -0.042 4.279 4.320 0.002 0.000 0.212 307 A C 1.912 179.458 177.584 -0.064 0.000 1.221 307 A CA 1.037 52.937 52.037 -0.230 0.000 0.607 307 A CB -0.620 18.296 19.000 -0.141 0.000 0.878 307 A HN 0.308 nan 8.150 nan 0.000 0.451 308 E N 0.139 120.319 120.200 -0.034 0.000 2.236 308 E HA -0.246 4.105 4.350 0.002 0.000 0.205 308 E C 2.103 178.745 176.600 0.069 0.000 1.028 308 E CA 1.145 57.556 56.400 0.020 0.000 0.827 308 E CB -0.308 29.398 29.700 0.010 0.000 0.735 308 E HN 0.483 nan 8.360 nan 0.000 0.470 309 R N -0.652 119.896 120.500 0.081 0.000 2.104 309 R HA -0.093 4.248 4.340 0.002 0.000 0.219 309 R C 2.354 178.892 176.300 0.396 0.000 1.150 309 R CA 1.165 57.384 56.100 0.197 0.000 0.900 309 R CB -0.661 29.778 30.300 0.232 0.000 0.804 309 R HN 0.143 nan 8.270 nan 0.000 0.448 310 F N 1.143 121.248 119.950 0.258 0.000 2.079 310 F HA -0.361 4.167 4.527 0.001 0.000 0.296 310 F C 2.413 178.353 175.800 0.233 0.000 1.084 310 F CA 1.088 59.310 58.000 0.369 0.000 1.236 310 F CB -1.050 38.049 39.000 0.166 0.000 0.984 310 F HN 0.138 nan 8.300 nan 0.000 0.488 311 M N -0.066 119.733 119.600 0.331 0.000 6.127 311 M HA -0.243 4.238 4.480 0.002 0.000 0.359 311 M C 1.919 178.319 176.300 0.166 0.000 1.024 311 M CA 1.607 57.019 55.300 0.188 0.000 1.059 311 M CB -0.933 31.736 32.600 0.114 0.000 1.024 311 M HN -0.050 nan 8.290 nan 0.000 0.948 312 R N 1.123 121.693 120.500 0.116 0.000 2.346 312 R HA -0.004 4.337 4.340 0.002 0.000 0.208 312 R C 0.288 176.637 176.300 0.083 0.000 1.052 312 R CA 0.550 56.702 56.100 0.087 0.000 1.116 312 R CB -0.591 29.745 30.300 0.059 0.000 1.003 312 R HN 0.469 nan 8.270 nan 0.000 0.482 313 E N -1.954 118.316 120.200 0.117 0.000 2.789 313 E HA 0.159 4.510 4.350 0.002 0.000 0.217 313 E C -0.265 176.345 176.600 0.017 0.000 0.970 313 E CA 0.007 56.440 56.400 0.056 0.000 1.201 313 E CB 0.585 30.306 29.700 0.035 0.000 1.069 313 E HN 0.215 nan 8.360 nan 0.000 0.499 314 Y N -1.595 118.764 120.300 0.098 0.000 2.795 314 Y HA 0.243 4.795 4.550 0.002 0.000 0.274 314 Y C 1.425 177.368 175.900 0.071 0.000 1.035 314 Y CA 0.086 58.231 58.100 0.074 0.000 1.252 314 Y CB 1.791 40.301 38.460 0.085 0.000 1.399 314 Y HN 0.173 nan 8.280 nan 0.000 0.579 315 G N 0.778 109.713 108.800 0.225 0.000 2.241 315 G HA2 -0.283 3.678 3.960 0.002 0.000 0.244 315 G HA3 -0.283 3.678 3.960 0.002 0.000 0.244 315 G C -0.207 174.773 174.900 0.132 0.000 0.998 315 G CA 0.131 45.321 45.100 0.149 0.000 0.621 315 G HN 0.036 nan 8.290 nan 0.000 0.519 316 L N 3.339 124.657 121.223 0.157 0.000 2.456 316 L HA 0.397 4.738 4.340 0.002 0.000 0.272 316 L C -1.225 175.704 176.870 0.098 0.000 1.189 316 L CA -1.687 53.214 54.840 0.103 0.000 0.846 316 L CB -0.029 42.066 42.059 0.059 0.000 1.111 316 L HN 0.056 nan 8.230 nan 0.000 0.475 317 P HA 0.079 nan 4.420 nan 0.000 0.272 317 P C 0.356 177.708 177.300 0.086 0.000 1.223 317 P CA -0.461 62.692 63.100 0.089 0.000 0.784 317 P CB 0.525 32.288 31.700 0.105 0.000 0.923 318 E N 2.251 122.500 120.200 0.082 0.000 2.113 318 E HA -0.306 4.045 4.350 0.002 0.000 0.210 318 E C 1.861 178.499 176.600 0.062 0.000 1.040 318 E CA 1.997 58.436 56.400 0.065 0.000 0.847 318 E CB -1.758 27.980 29.700 0.063 0.000 0.755 318 E HN 0.612 nan 8.360 nan 0.000 0.459 319 Y N 2.243 122.539 120.300 -0.007 0.000 2.049 319 Y HA -0.231 4.321 4.550 0.002 0.000 0.277 319 Y C 2.055 177.939 175.900 -0.026 0.000 1.143 319 Y CA 2.458 60.547 58.100 -0.019 0.000 1.115 319 Y CB -0.586 37.861 38.460 -0.022 0.000 0.975 319 Y HN 0.001 nan 8.280 nan 0.000 0.487 320 D N -0.002 120.332 120.400 -0.111 0.000 2.133 320 D HA -0.244 4.397 4.640 0.002 0.000 0.195 320 D C 2.163 178.311 176.300 -0.253 0.000 0.997 320 D CA 1.824 55.682 54.000 -0.236 0.000 0.840 320 D CB -0.309 40.474 40.800 -0.030 0.000 0.947 320 D HN 0.534 nan 8.370 nan 0.000 0.452 321 A N 0.660 123.408 122.820 -0.119 0.000 1.854 321 A HA -0.172 4.149 4.320 0.002 0.000 0.214 321 A C 2.027 179.535 177.584 -0.125 0.000 1.192 321 A CA 1.330 53.342 52.037 -0.041 0.000 0.611 321 A CB -0.524 18.517 19.000 0.068 0.000 0.832 321 A HN 0.022 nan 8.150 nan 0.000 0.442 322 K N 0.282 120.594 120.400 -0.146 0.000 2.107 322 K HA -0.167 4.155 4.320 0.002 0.000 0.211 322 K C 1.892 178.374 176.600 -0.198 0.000 1.049 322 K CA 2.147 58.341 56.287 -0.156 0.000 0.927 322 K CB -0.718 31.712 32.500 -0.118 0.000 0.714 322 K HN 0.250 nan 8.250 nan 0.000 0.452 323 V N 1.543 121.276 119.914 -0.303 0.000 2.307 323 V HA -0.219 3.902 4.120 0.002 0.000 0.245 323 V C 2.547 178.535 176.094 -0.176 0.000 1.045 323 V CA 1.508 63.641 62.300 -0.277 0.000 1.024 323 V CB -0.287 31.280 31.823 -0.427 0.000 0.651 323 V HN 0.282 nan 8.190 nan 0.000 0.449 324 L N 0.626 121.742 121.223 -0.178 0.000 2.187 324 L HA -0.147 4.194 4.340 0.002 0.000 0.213 324 L C 2.209 179.065 176.870 -0.023 0.000 1.100 324 L CA 1.928 56.706 54.840 -0.102 0.000 0.765 324 L CB -0.750 41.197 42.059 -0.186 0.000 0.904 324 L HN 0.578 nan 8.230 nan 0.000 0.437 325 T N -5.387 109.114 114.554 -0.088 0.000 3.206 325 T HA 0.163 4.514 4.350 0.002 0.000 0.253 325 T C 1.361 176.010 174.700 -0.086 0.000 1.042 325 T CA 0.103 62.135 62.100 -0.114 0.000 0.931 325 T CB 0.319 69.039 68.868 -0.247 0.000 1.029 325 T HN 0.113 nan 8.240 nan 0.000 0.564 326 S N 1.929 117.588 115.700 -0.068 0.000 2.321 326 S HA 0.110 4.581 4.470 0.002 0.000 0.188 326 S C 1.084 175.673 174.600 -0.019 0.000 1.080 326 S CA -0.041 58.117 58.200 -0.069 0.000 1.198 326 S CB -0.824 62.337 63.200 -0.064 0.000 0.926 326 S HN 0.534 nan 8.310 nan 0.000 0.426 327 S N 2.625 118.331 115.700 0.010 0.000 2.973 327 S HA -0.042 4.429 4.470 0.002 0.000 0.357 327 S C 1.167 175.824 174.600 0.095 0.000 1.159 327 S CA -0.076 58.155 58.200 0.052 0.000 1.423 327 S CB -0.302 62.932 63.200 0.056 0.000 1.115 327 S HN 0.388 nan 8.310 nan 0.000 0.563 328 K N 3.617 124.096 120.400 0.132 0.000 2.152 328 K HA -0.173 4.148 4.320 0.002 0.000 0.206 328 K C 1.494 178.187 176.600 0.155 0.000 1.048 328 K CA 1.904 58.295 56.287 0.172 0.000 0.933 328 K CB -0.042 32.617 32.500 0.265 0.000 0.721 328 K HN 0.697 nan 8.250 nan 0.000 0.447 329 E N 0.912 121.192 120.200 0.132 0.000 2.058 329 E HA -0.223 4.128 4.350 0.002 0.000 0.194 329 E C 1.922 178.636 176.600 0.190 0.000 0.997 329 E CA 1.329 57.808 56.400 0.132 0.000 0.801 329 E CB -0.188 29.567 29.700 0.092 0.000 0.746 329 E HN 0.199 nan 8.360 nan 0.000 0.450 330 L N 0.562 121.895 121.223 0.184 0.000 1.994 330 L HA -0.147 4.194 4.340 0.002 0.000 0.208 330 L C 2.256 179.321 176.870 0.325 0.000 1.071 330 L CA 1.895 56.886 54.840 0.251 0.000 0.745 330 L CB -0.622 41.542 42.059 0.175 0.000 0.892 330 L HN 0.158 nan 8.230 nan 0.000 0.431 331 A N -0.687 122.292 122.820 0.265 0.000 2.009 331 A HA -0.299 4.022 4.320 0.002 0.000 0.222 331 A C 2.137 179.974 177.584 0.422 0.000 1.175 331 A CA 2.283 54.530 52.037 0.350 0.000 0.651 331 A CB -0.691 18.441 19.000 0.220 0.000 0.815 331 A HN 0.683 nan 8.150 nan 0.000 0.459 332 E N -1.681 118.710 120.200 0.318 0.000 2.033 332 E HA -0.116 4.235 4.350 0.002 0.000 0.189 332 E C 1.791 178.565 176.600 0.290 0.000 0.979 332 E CA 1.032 57.597 56.400 0.276 0.000 0.802 332 E CB -0.380 29.443 29.700 0.205 0.000 0.763 332 E HN 0.691 nan 8.360 nan 0.000 0.449 333 F N 1.303 121.361 119.950 0.181 0.000 2.449 333 F HA -0.195 4.336 4.527 0.006 0.000 0.299 333 F C 1.834 177.760 175.800 0.211 0.000 1.092 333 F CA 0.619 58.723 58.000 0.174 0.000 1.446 333 F CB -0.097 39.016 39.000 0.187 0.000 1.084 333 F HN -0.055 nan 8.300 nan 0.000 0.567 334 F N 1.315 121.301 119.950 0.060 0.000 2.074 334 F HA -0.103 4.424 4.527 0.001 0.000 0.293 334 F C 2.267 177.922 175.800 -0.241 0.000 1.116 334 F CA 2.058 59.986 58.000 -0.120 0.000 1.212 334 F CB -0.805 38.131 39.000 -0.105 0.000 0.998 334 F HN 0.012 nan 8.300 nan 0.000 0.471 335 E N 0.036 120.083 120.200 -0.255 0.000 2.028 335 E HA -0.256 4.095 4.350 0.002 0.000 0.191 335 E C 2.126 178.587 176.600 -0.233 0.000 0.988 335 E CA 1.259 57.474 56.400 -0.309 0.000 0.799 335 E CB -0.654 29.053 29.700 0.012 0.000 0.755 335 E HN 0.542 nan 8.360 nan 0.000 0.447 336 E N 0.101 120.227 120.200 -0.122 0.000 2.233 336 E HA -0.273 4.078 4.350 0.002 0.000 0.210 336 E C 1.957 178.408 176.600 -0.250 0.000 1.046 336 E CA 1.438 57.763 56.400 -0.126 0.000 0.844 336 E CB -0.055 29.619 29.700 -0.043 0.000 0.741 336 E HN 0.243 nan 8.360 nan 0.000 0.465 337 C N -1.320 117.736 119.300 -0.408 0.000 2.519 337 C HA 0.043 4.504 4.460 0.002 0.000 0.281 337 C C 2.588 177.341 174.990 -0.395 0.000 1.331 337 C CA 0.207 58.966 59.018 -0.431 0.000 1.725 337 C CB -0.525 26.903 27.740 -0.521 0.000 2.079 337 C HN 0.384 nan 8.230 nan 0.000 0.496 338 V N 1.113 120.708 119.914 -0.533 0.000 2.255 338 V HA -0.260 3.861 4.120 0.002 0.000 0.247 338 V C 2.408 178.348 176.094 -0.257 0.000 1.051 338 V CA 2.460 64.471 62.300 -0.480 0.000 1.018 338 V CB -0.570 30.842 31.823 -0.686 0.000 0.641 338 V HN 0.559 nan 8.190 nan 0.000 0.445 339 K N -0.835 119.446 120.400 -0.199 0.000 2.108 339 K HA -0.277 4.044 4.320 0.002 0.000 0.219 339 K C 1.902 178.430 176.600 -0.121 0.000 1.054 339 K CA 2.548 58.761 56.287 -0.122 0.000 0.945 339 K CB -0.725 31.714 32.500 -0.101 0.000 0.728 339 K HN 0.455 nan 8.250 nan 0.000 0.462 340 V N -0.163 119.662 119.914 -0.149 0.000 3.541 340 V HA 0.040 4.161 4.120 0.002 0.000 0.267 340 V C -0.337 175.670 176.094 -0.146 0.000 1.213 340 V CA 0.597 62.818 62.300 -0.132 0.000 1.149 340 V CB 0.655 32.398 31.823 -0.134 0.000 0.822 340 V HN 0.068 nan 8.190 nan 0.000 0.462 341 V N 2.231 122.037 119.914 -0.181 0.000 2.763 341 V HA 0.239 4.360 4.120 0.002 0.000 0.257 341 V C -0.055 175.950 176.094 -0.149 0.000 0.906 341 V CA -0.558 61.635 62.300 -0.179 0.000 0.894 341 V CB 1.151 32.789 31.823 -0.307 0.000 1.052 341 V HN 0.669 nan 8.190 nan 0.000 0.491 342 N N 2.719 121.367 118.700 -0.087 0.000 2.678 342 N HA -0.102 4.639 4.740 0.002 0.000 0.223 342 N C 0.506 176.008 175.510 -0.014 0.000 1.455 342 N CA -0.014 53.005 53.050 -0.052 0.000 0.907 342 N CB -0.321 38.150 38.487 -0.028 0.000 1.239 342 N HN 0.814 nan 8.380 nan 0.000 0.497 343 R N -0.679 119.811 120.500 -0.018 0.000 2.312 343 R HA 0.363 4.704 4.340 0.002 0.000 0.310 343 R C -2.360 173.959 176.300 0.031 0.000 1.064 343 R CA -1.528 54.600 56.100 0.047 0.000 0.983 343 R CB 1.393 31.765 30.300 0.121 0.000 1.139 343 R HN -0.023 nan 8.270 nan 0.000 0.536 344 P HA -0.170 nan 4.420 nan 0.000 0.216 344 P C 0.431 177.810 177.300 0.131 0.000 1.154 344 P CA 0.969 64.073 63.100 0.006 0.000 0.857 344 P CB 0.165 31.883 31.700 0.029 0.000 0.787 345 K N 0.311 120.779 120.400 0.113 0.000 2.163 345 K HA -0.272 4.049 4.320 0.002 0.000 0.222 345 K C 1.524 178.185 176.600 0.102 0.000 0.990 345 K CA 2.454 58.798 56.287 0.096 0.000 0.959 345 K CB -1.866 30.682 32.500 0.080 0.000 0.882 345 K HN 0.176 nan 8.250 nan 0.000 0.472 346 D N 0.545 121.034 120.400 0.148 0.000 2.201 346 D HA 0.064 4.705 4.640 0.002 0.000 0.209 346 D C 2.272 178.759 176.300 0.311 0.000 0.961 346 D CA 0.516 54.625 54.000 0.182 0.000 0.861 346 D CB -0.061 40.800 40.800 0.102 0.000 0.997 346 D HN 0.138 nan 8.370 nan 0.000 0.486 347 L N 1.175 122.579 121.223 0.303 0.000 1.997 347 L HA -0.257 4.084 4.340 0.002 0.000 0.216 347 L C 2.572 179.553 176.870 0.185 0.000 1.074 347 L CA 1.176 56.092 54.840 0.126 0.000 0.763 347 L CB -0.568 41.469 42.059 -0.037 0.000 0.890 347 L HN 0.046 nan 8.230 nan 0.000 0.434 348 S N 0.197 116.041 115.700 0.241 0.000 2.531 348 S HA -0.293 4.178 4.470 0.002 0.000 0.235 348 S C 1.714 176.328 174.600 0.023 0.000 1.061 348 S CA 2.028 60.243 58.200 0.026 0.000 1.250 348 S CB -0.349 62.818 63.200 -0.055 0.000 1.183 348 S HN 0.479 nan 8.310 nan 0.000 0.413 349 N N 0.673 119.374 118.700 0.000 0.000 2.157 349 N HA -0.242 4.499 4.740 0.002 0.000 0.198 349 N C 1.369 176.822 175.510 -0.094 0.000 0.987 349 N CA 2.188 55.192 53.050 -0.077 0.000 0.899 349 N CB -1.239 37.151 38.487 -0.161 0.000 1.077 349 N HN 0.668 nan 8.380 nan 0.000 0.586 350 W N 1.069 122.286 121.300 -0.137 0.000 2.305 350 W HA -0.083 4.578 4.660 0.000 0.000 0.308 350 W C 2.501 178.965 176.519 -0.093 0.000 1.226 350 W CA 0.598 57.828 57.345 -0.191 0.000 1.253 350 W CB -0.560 28.716 29.460 -0.308 0.000 1.146 350 W HN 0.105 nan 8.180 nan 0.000 0.507 351 I N -0.971 119.736 120.570 0.228 0.000 2.584 351 I HA -0.241 3.930 4.170 0.002 0.000 0.255 351 I C 2.386 178.597 176.117 0.157 0.000 1.145 351 I CA 0.882 62.359 61.300 0.295 0.000 1.462 351 I CB -0.285 37.925 38.000 0.350 0.000 1.102 351 I HN -0.046 nan 8.210 nan 0.000 0.433 352 M N -0.277 119.358 119.600 0.059 0.000 2.229 352 M HA -0.149 4.333 4.480 0.002 0.000 0.264 352 M C 2.058 178.356 176.300 -0.003 0.000 1.063 352 M CA 2.108 57.409 55.300 0.002 0.000 1.114 352 M CB -0.374 32.202 32.600 -0.041 0.000 1.387 352 M HN 0.463 nan 8.290 nan 0.000 0.420 353 T N -3.275 111.260 114.554 -0.032 0.000 3.610 353 T HA 0.107 4.458 4.350 0.002 0.000 0.209 353 T C 1.544 176.224 174.700 -0.034 0.000 0.889 353 T CA -0.176 61.886 62.100 -0.064 0.000 1.469 353 T CB -0.333 68.444 68.868 -0.152 0.000 1.557 353 T HN -0.022 nan 8.240 nan 0.000 0.431 354 E N 0.957 121.095 120.200 -0.104 0.000 2.114 354 E HA -0.099 4.252 4.350 0.002 0.000 0.199 354 E C 2.293 179.045 176.600 0.254 0.000 1.008 354 E CA 1.029 57.413 56.400 -0.026 0.000 0.810 354 E CB -0.848 28.572 29.700 -0.467 0.000 0.739 354 E HN 0.375 nan 8.360 nan 0.000 0.456 355 V N 1.120 121.180 119.914 0.244 0.000 2.273 355 V HA -0.134 3.987 4.120 0.002 0.000 0.242 355 V C 2.339 178.466 176.094 0.055 0.000 1.035 355 V CA 0.900 63.376 62.300 0.293 0.000 1.013 355 V CB -0.347 31.777 31.823 0.500 0.000 0.652 355 V HN 0.283 nan 8.190 nan 0.000 0.452 356 L N 0.772 122.047 121.223 0.087 0.000 2.447 356 L HA -0.166 4.175 4.340 0.002 0.000 0.225 356 L C 2.530 179.402 176.870 0.003 0.000 1.148 356 L CA 1.750 56.616 54.840 0.043 0.000 0.808 356 L CB -0.868 41.216 42.059 0.043 0.000 0.928 356 L HN 0.371 nan 8.230 nan 0.000 0.448 357 R N 0.376 120.871 120.500 -0.009 0.000 2.066 357 R HA -0.096 4.245 4.340 0.002 0.000 0.224 357 R C 1.618 177.880 176.300 -0.063 0.000 1.122 357 R CA 1.013 57.101 56.100 -0.020 0.000 0.974 357 R CB -0.049 30.255 30.300 0.006 0.000 0.871 357 R HN 0.447 nan 8.270 nan 0.000 0.435 358 E N 0.752 120.841 120.200 -0.185 0.000 2.358 358 E HA -0.094 4.257 4.350 0.002 0.000 0.195 358 E C 1.573 178.114 176.600 -0.100 0.000 1.010 358 E CA 0.290 56.548 56.400 -0.236 0.000 0.856 358 E CB 0.056 29.373 29.700 -0.638 0.000 0.795 358 E HN 0.176 nan 8.360 nan 0.000 0.504 359 L N 1.367 122.538 121.223 -0.087 0.000 2.675 359 L HA -0.038 4.303 4.340 0.002 0.000 0.238 359 L C 0.980 177.869 176.870 0.030 0.000 1.155 359 L CA 0.870 55.734 54.840 0.040 0.000 0.881 359 L CB -0.261 41.826 42.059 0.047 0.000 1.008 359 L HN 0.017 nan 8.230 nan 0.000 0.443 360 N N -1.818 116.888 118.700 0.010 0.000 2.631 360 N HA -0.018 4.723 4.740 0.002 0.000 0.255 360 N C 1.346 176.865 175.510 0.015 0.000 1.037 360 N CA 0.159 53.217 53.050 0.013 0.000 0.919 360 N CB 0.029 38.519 38.487 0.006 0.000 1.708 360 N HN 0.142 nan 8.380 nan 0.000 0.530 361 E N 1.111 121.316 120.200 0.009 0.000 2.510 361 E HA -0.082 4.269 4.350 0.002 0.000 0.202 361 E C -0.097 176.518 176.600 0.024 0.000 1.072 361 E CA 0.377 56.785 56.400 0.013 0.000 0.883 361 E CB 0.198 29.904 29.700 0.009 0.000 0.818 361 E HN 0.217 nan 8.360 nan 0.000 0.548 362 R N -0.217 120.304 120.500 0.035 0.000 2.535 362 R HA 0.265 4.606 4.340 0.002 0.000 0.274 362 R C -1.562 174.766 176.300 0.045 0.000 1.090 362 R CA -0.850 55.276 56.100 0.043 0.000 0.930 362 R CB 0.601 30.940 30.300 0.065 0.000 1.223 362 R HN -0.186 nan 8.270 nan 0.000 0.441 363 N N 3.351 122.071 118.700 0.033 0.000 2.470 363 N HA 0.461 5.202 4.740 0.002 0.000 0.268 363 N C -0.817 174.714 175.510 0.035 0.000 1.136 363 N CA 0.152 53.221 53.050 0.031 0.000 0.961 363 N CB 0.505 39.004 38.487 0.021 0.000 1.067 363 N HN 0.567 nan 8.380 nan 0.000 0.468 364 I N 0.092 120.686 120.570 0.040 0.000 3.016 364 I HA 0.215 4.386 4.170 0.002 0.000 0.307 364 I C -1.082 175.058 176.117 0.039 0.000 1.516 364 I CA -0.941 60.383 61.300 0.039 0.000 0.938 364 I CB 1.790 39.826 38.000 0.060 0.000 1.335 364 I HN 0.403 nan 8.210 nan 0.000 0.553 365 E N 1.568 121.784 120.200 0.026 0.000 2.277 365 E HA 0.433 4.784 4.350 0.002 0.000 0.266 365 E C 0.199 176.797 176.600 -0.004 0.000 0.901 365 E CA -0.779 55.635 56.400 0.023 0.000 0.782 365 E CB 2.529 32.242 29.700 0.022 0.000 1.228 365 E HN 0.482 nan 8.360 nan 0.000 0.424 366 I N 0.577 121.126 120.570 -0.034 0.000 2.147 366 I HA -0.371 3.800 4.170 0.002 0.000 0.245 366 I C 2.184 178.212 176.117 -0.150 0.000 1.059 366 I CA 1.927 63.127 61.300 -0.167 0.000 1.320 366 I CB -1.691 36.073 38.000 -0.394 0.000 1.021 366 I HN 0.643 nan 8.210 nan 0.000 0.415 367 T N -0.566 113.945 114.554 -0.072 0.000 2.654 367 T HA -0.336 4.015 4.350 0.002 0.000 0.251 367 T C 0.836 175.507 174.700 -0.049 0.000 1.163 367 T CA 2.401 64.481 62.100 -0.032 0.000 1.136 367 T CB -0.401 68.467 68.868 -0.001 0.000 0.839 367 T HN 0.523 nan 8.240 nan 0.000 0.466 368 E N 0.641 120.806 120.200 -0.059 0.000 2.267 368 E HA 0.469 4.820 4.350 0.002 0.000 0.248 368 E C -1.382 175.144 176.600 -0.124 0.000 0.899 368 E CA -0.384 55.969 56.400 -0.078 0.000 0.764 368 E CB 1.151 30.819 29.700 -0.052 0.000 1.227 368 E HN 0.373 nan 8.360 nan 0.000 0.421 369 S N 2.330 117.913 115.700 -0.194 0.000 2.586 369 S HA 0.183 4.654 4.470 0.002 0.000 0.296 369 S C -0.576 173.791 174.600 -0.388 0.000 1.120 369 S CA -1.247 56.747 58.200 -0.344 0.000 0.927 369 S CB 0.845 63.788 63.200 -0.428 0.000 1.114 369 S HN 0.395 nan 8.310 nan 0.000 0.453 370 K N 2.036 122.193 120.400 -0.404 0.000 2.972 370 K HA 0.121 4.442 4.320 0.002 0.000 0.257 370 K C -0.533 175.871 176.600 -0.327 0.000 1.118 370 K CA 0.023 56.140 56.287 -0.283 0.000 1.142 370 K CB -0.809 31.552 32.500 -0.232 0.000 1.252 370 K HN 0.472 nan 8.250 nan 0.000 0.266 371 L N 1.552 122.614 121.223 -0.268 0.000 2.433 371 L HA 0.116 4.457 4.340 0.002 0.000 0.256 371 L C -0.338 176.645 176.870 0.187 0.000 1.063 371 L CA -0.125 54.593 54.840 -0.203 0.000 0.922 371 L CB 1.211 43.152 42.059 -0.197 0.000 1.238 371 L HN 0.234 nan 8.230 nan 0.000 0.466 372 T N 1.050 115.830 114.554 0.377 0.000 2.913 372 T HA 0.394 4.745 4.350 0.002 0.000 0.287 372 T C -1.949 172.853 174.700 0.170 0.000 1.008 372 T CA -1.816 60.455 62.100 0.285 0.000 1.067 372 T CB 1.018 69.949 68.868 0.104 0.000 0.996 372 T HN 0.208 nan 8.240 nan 0.000 0.513 373 P HA -0.125 nan 4.420 nan 0.000 0.218 373 P C 1.256 178.482 177.300 -0.123 0.000 1.146 373 P CA 0.952 63.983 63.100 -0.115 0.000 0.813 373 P CB -0.060 31.539 31.700 -0.168 0.000 0.778 374 Q N -2.204 117.511 119.800 -0.142 0.000 2.439 374 Q HA -0.157 4.184 4.340 0.002 0.000 0.211 374 Q C 1.574 177.412 176.000 -0.272 0.000 0.978 374 Q CA 1.329 57.006 55.803 -0.210 0.000 0.897 374 Q CB -0.974 27.620 28.738 -0.241 0.000 0.956 374 Q HN 0.543 nan 8.270 nan 0.000 0.483 375 H N -1.811 117.159 119.070 -0.166 0.000 2.355 375 H HA 0.025 4.582 4.556 0.002 0.000 0.303 375 H C 0.992 176.243 175.328 -0.128 0.000 1.061 375 H CA 1.032 56.980 56.048 -0.168 0.000 1.368 375 H CB 0.036 29.656 29.762 -0.237 0.000 1.412 375 H HN 0.139 nan 8.280 nan 0.000 0.523 376 F N 1.149 121.091 119.950 -0.013 0.000 2.046 376 F HA -0.174 4.355 4.527 0.003 0.000 0.297 376 F C 2.724 178.279 175.800 -0.408 0.000 1.123 376 F CA 1.055 58.881 58.000 -0.290 0.000 1.199 376 F CB -1.259 37.386 39.000 -0.593 0.000 0.972 376 F HN 0.194 nan 8.300 nan 0.000 0.474 377 A N -0.274 122.421 122.820 -0.207 0.000 1.954 377 A HA -0.339 3.982 4.320 0.002 0.000 0.222 377 A C 2.050 179.615 177.584 -0.031 0.000 1.199 377 A CA 2.546 54.477 52.037 -0.177 0.000 0.657 377 A CB -1.132 17.783 19.000 -0.142 0.000 0.823 377 A HN 0.447 nan 8.150 nan 0.000 0.463 378 D N -1.153 119.244 120.400 -0.004 0.000 2.154 378 D HA -0.055 4.586 4.640 0.002 0.000 0.211 378 D C 1.813 178.180 176.300 0.112 0.000 0.977 378 D CA 1.025 55.046 54.000 0.035 0.000 0.869 378 D CB -0.493 40.307 40.800 -0.001 0.000 1.022 378 D HN 0.171 nan 8.370 nan 0.000 0.461 379 L N 0.352 121.667 121.223 0.153 0.000 2.012 379 L HA -0.279 4.063 4.340 0.002 0.000 0.236 379 L C 2.205 179.212 176.870 0.228 0.000 1.099 379 L CA 2.001 56.949 54.840 0.181 0.000 0.821 379 L CB -1.205 40.968 42.059 0.190 0.000 0.918 379 L HN 0.021 nan 8.230 nan 0.000 0.445 380 F N 0.076 119.994 119.950 -0.053 0.000 2.117 380 F HA -0.298 4.230 4.527 0.002 0.000 0.297 380 F C 1.485 177.283 175.800 -0.004 0.000 1.185 380 F CA 1.646 59.625 58.000 -0.035 0.000 1.242 380 F CB -1.414 37.562 39.000 -0.039 0.000 0.931 380 F HN 0.082 nan 8.300 nan 0.000 0.540 381 K N 1.167 121.703 120.400 0.227 0.000 2.046 381 K HA 0.138 4.460 4.320 0.002 0.000 0.248 381 K C 0.172 176.822 176.600 0.084 0.000 1.123 381 K CA 0.470 56.826 56.287 0.115 0.000 1.145 381 K CB -0.141 32.406 32.500 0.077 0.000 1.028 381 K HN 0.361 nan 8.250 nan 0.000 0.354 382 L N 1.125 122.390 121.223 0.070 0.000 1.281 382 L HA -0.063 4.278 4.340 0.002 0.000 0.103 382 L C 0.691 177.589 176.870 0.048 0.000 1.394 382 L CA 0.822 55.696 54.840 0.057 0.000 1.209 382 L CB -0.564 41.536 42.059 0.068 0.000 2.477 382 L HN 0.479 nan 8.230 nan 0.000 0.465 383 M N 0.202 119.829 119.600 0.044 0.000 2.098 383 M HA -0.083 4.398 4.480 0.002 0.000 0.262 383 M C 1.402 177.712 176.300 0.017 0.000 1.072 383 M CA 2.214 57.528 55.300 0.025 0.000 1.133 383 M CB -0.491 32.107 32.600 -0.005 0.000 1.344 383 M HN 0.257 nan 8.290 nan 0.000 0.414 384 D N 0.709 121.121 120.400 0.020 0.000 2.200 384 D HA -0.210 4.431 4.640 0.002 0.000 0.192 384 D C 1.482 177.797 176.300 0.025 0.000 1.008 384 D CA 1.484 55.500 54.000 0.026 0.000 0.872 384 D CB -0.227 40.603 40.800 0.050 0.000 0.923 384 D HN 0.471 nan 8.370 nan 0.000 0.447 385 E N -1.038 119.179 120.200 0.029 0.000 2.479 385 E HA 0.209 4.560 4.350 0.002 0.000 0.193 385 E C 0.926 177.538 176.600 0.021 0.000 1.049 385 E CA 0.271 56.686 56.400 0.025 0.000 0.870 385 E CB 0.391 30.107 29.700 0.027 0.000 0.944 385 E HN 0.288 nan 8.360 nan 0.000 0.492 386 G N 2.375 111.188 108.800 0.022 0.000 2.198 386 G HA2 -0.325 3.636 3.960 0.002 0.000 0.260 386 G HA3 -0.325 3.636 3.960 0.002 0.000 0.260 386 G C 0.633 175.547 174.900 0.022 0.000 1.025 386 G CA 0.476 45.588 45.100 0.020 0.000 0.769 386 G HN 0.227 nan 8.290 nan 0.000 0.507 387 K N -0.820 119.597 120.400 0.028 0.000 2.387 387 K HA 0.503 4.824 4.320 0.002 0.000 0.198 387 K C 0.508 177.130 176.600 0.037 0.000 1.022 387 K CA 0.274 56.579 56.287 0.030 0.000 1.128 387 K CB 0.619 33.137 32.500 0.030 0.000 0.853 387 K HN 0.507 nan 8.250 nan 0.000 0.523 388 I N 0.982 121.576 120.570 0.040 0.000 2.715 388 I HA -0.034 4.137 4.170 0.002 0.000 0.288 388 I C -0.707 175.440 176.117 0.050 0.000 1.371 388 I CA -0.570 60.761 61.300 0.052 0.000 1.056 388 I CB 2.226 40.266 38.000 0.066 0.000 1.339 388 I HN -0.016 nan 8.210 nan 0.000 0.425 389 S N 5.626 121.356 115.700 0.050 0.000 2.565 389 S HA 0.411 4.882 4.470 0.002 0.000 0.276 389 S C 1.233 175.871 174.600 0.063 0.000 1.326 389 S CA -0.699 57.527 58.200 0.043 0.000 1.045 389 S CB 1.266 64.486 63.200 0.033 0.000 0.918 389 S HN 0.575 nan 8.310 nan 0.000 0.505 390 I N 1.063 121.664 120.570 0.051 0.000 2.502 390 I HA -0.236 3.935 4.170 0.002 0.000 0.258 390 I C 2.559 178.716 176.117 0.065 0.000 1.172 390 I CA 1.316 62.657 61.300 0.069 0.000 1.430 390 I CB -0.433 37.572 38.000 0.009 0.000 1.086 390 I HN 0.793 nan 8.210 nan 0.000 0.440 391 K N 1.336 121.762 120.400 0.043 0.000 1.964 391 K HA -0.188 4.133 4.320 0.002 0.000 0.218 391 K C 2.181 178.831 176.600 0.083 0.000 1.043 391 K CA 1.473 57.786 56.287 0.042 0.000 0.966 391 K CB -0.083 32.434 32.500 0.027 0.000 0.739 391 K HN 0.042 nan 8.250 nan 0.000 0.443 392 I N 1.705 122.324 120.570 0.082 0.000 2.229 392 I HA -0.279 3.892 4.170 0.002 0.000 0.250 392 I C 2.228 178.440 176.117 0.158 0.000 1.096 392 I CA 1.603 62.965 61.300 0.103 0.000 1.358 392 I CB -1.376 36.673 38.000 0.082 0.000 1.047 392 I HN 0.305 nan 8.210 nan 0.000 0.422 393 A N -0.735 122.199 122.820 0.189 0.000 2.239 393 A HA -0.109 4.212 4.320 0.002 0.000 0.209 393 A C 2.228 180.103 177.584 0.485 0.000 1.171 393 A CA 0.813 53.019 52.037 0.283 0.000 0.768 393 A CB -0.286 18.875 19.000 0.268 0.000 0.790 393 A HN 0.404 nan 8.150 nan 0.000 0.478 394 K N -1.015 119.594 120.400 0.349 0.000 2.350 394 K HA 0.018 4.339 4.320 0.002 0.000 0.196 394 K C 1.874 178.644 176.600 0.283 0.000 1.084 394 K CA 0.756 57.234 56.287 0.318 0.000 0.967 394 K CB 0.224 32.769 32.500 0.075 0.000 0.950 394 K HN 0.508 nan 8.250 nan 0.000 0.512 395 E N 2.354 122.672 120.200 0.198 0.000 2.051 395 E HA -0.199 4.152 4.350 0.002 0.000 0.192 395 E C 1.774 178.482 176.600 0.180 0.000 0.991 395 E CA 1.743 58.237 56.400 0.156 0.000 0.799 395 E CB -0.385 29.378 29.700 0.106 0.000 0.748 395 E HN 0.420 nan 8.360 nan 0.000 0.449 396 I N -1.522 119.170 120.570 0.204 0.000 2.546 396 I HA -0.021 4.150 4.170 0.002 0.000 0.255 396 I C 2.234 178.484 176.117 0.221 0.000 1.163 396 I CA 0.797 62.205 61.300 0.180 0.000 1.457 396 I CB -0.600 37.501 38.000 0.169 0.000 1.092 396 I HN 0.048 nan 8.210 nan 0.000 0.434 397 F N 3.974 124.028 119.950 0.173 0.000 2.250 397 F HA -0.022 4.507 4.527 0.003 0.000 0.301 397 F C -0.501 175.403 175.800 0.173 0.000 1.077 397 F CA 1.133 59.255 58.000 0.203 0.000 1.348 397 F CB -1.285 37.930 39.000 0.358 0.000 1.040 397 F HN 0.091 nan 8.300 nan 0.000 0.509 398 P HA -0.221 nan 4.420 nan 0.000 0.213 398 P C 1.373 178.618 177.300 -0.091 0.000 1.169 398 P CA 1.793 64.806 63.100 -0.146 0.000 0.885 398 P CB -0.361 31.343 31.700 0.007 0.000 0.779 399 E N -0.073 120.114 120.200 -0.020 0.000 2.339 399 E HA -0.146 4.205 4.350 0.002 0.000 0.201 399 E C 1.551 178.122 176.600 -0.050 0.000 1.015 399 E CA 0.843 57.232 56.400 -0.017 0.000 0.841 399 E CB -0.209 29.499 29.700 0.012 0.000 0.754 399 E HN 0.004 nan 8.360 nan 0.000 0.508 400 V N -0.187 119.674 119.914 -0.088 0.000 2.581 400 V HA -0.069 4.052 4.120 0.002 0.000 0.240 400 V C 1.616 177.561 176.094 -0.247 0.000 1.054 400 V CA 1.114 63.338 62.300 -0.126 0.000 1.076 400 V CB -0.325 31.460 31.823 -0.063 0.000 0.748 400 V HN 0.363 nan 8.190 nan 0.000 0.474 401 F N 1.112 120.763 119.950 -0.498 0.000 2.771 401 F HA -0.011 4.517 4.527 0.001 0.000 0.299 401 F C 1.865 177.484 175.800 -0.302 0.000 1.177 401 F CA 1.439 59.145 58.000 -0.490 0.000 1.450 401 F CB 0.167 38.759 39.000 -0.680 0.000 1.114 401 F HN 0.251 nan 8.300 nan 0.000 0.587 402 E N -0.518 119.592 120.200 -0.150 0.000 2.101 402 E HA 0.001 4.352 4.350 0.002 0.000 0.194 402 E C 1.844 178.349 176.600 -0.158 0.000 0.950 402 E CA 1.409 57.731 56.400 -0.130 0.000 0.917 402 E CB -0.455 29.218 29.700 -0.046 0.000 0.963 402 E HN 0.097 nan 8.360 nan 0.000 0.476 403 T N -0.221 114.267 114.554 -0.109 0.000 3.163 403 T HA 0.141 4.493 4.350 0.002 0.000 0.260 403 T C 1.382 176.031 174.700 -0.087 0.000 1.156 403 T CA 0.809 62.860 62.100 -0.080 0.000 1.072 403 T CB -0.361 68.481 68.868 -0.043 0.000 0.937 403 T HN 0.517 nan 8.240 nan 0.000 0.528 404 G N 1.861 110.575 108.800 -0.144 0.000 2.480 404 G HA2 -0.379 3.582 3.960 0.002 0.000 0.246 404 G HA3 -0.379 3.582 3.960 0.002 0.000 0.246 404 G C 0.313 175.244 174.900 0.052 0.000 1.073 404 G CA 0.534 45.575 45.100 -0.100 0.000 0.643 404 G HN 0.540 nan 8.290 nan 0.000 0.525 405 K N 0.056 120.467 120.400 0.018 0.000 2.572 405 K HA 0.050 4.371 4.320 0.002 0.000 0.273 405 K C 0.672 177.344 176.600 0.119 0.000 0.990 405 K CA 0.558 56.873 56.287 0.048 0.000 1.097 405 K CB 0.156 32.668 32.500 0.019 0.000 0.819 405 K HN 0.331 nan 8.250 nan 0.000 0.482 406 M N 5.969 125.629 119.600 0.100 0.000 2.200 406 M HA 0.109 4.590 4.480 0.002 0.000 0.355 406 M C -1.952 174.409 176.300 0.103 0.000 1.283 406 M CA -1.851 53.514 55.300 0.109 0.000 1.124 406 M CB 1.123 33.719 32.600 -0.006 0.000 1.625 406 M HN 0.340 nan 8.290 nan 0.000 0.463 407 P HA -0.249 nan 4.420 nan 0.000 0.214 407 P C 1.194 178.542 177.300 0.079 0.000 1.164 407 P CA 2.686 65.855 63.100 0.115 0.000 0.942 407 P CB -0.330 31.447 31.700 0.128 0.000 0.791 408 S N -1.039 114.699 115.700 0.062 0.000 2.461 408 S HA -0.283 4.188 4.470 0.002 0.000 0.246 408 S C 2.091 176.713 174.600 0.037 0.000 1.007 408 S CA 1.560 59.788 58.200 0.046 0.000 0.976 408 S CB -1.091 62.128 63.200 0.032 0.000 0.763 408 S HN 0.288 nan 8.310 nan 0.000 0.508 409 Q N 1.055 120.877 119.800 0.037 0.000 2.061 409 Q HA 0.057 4.398 4.340 0.002 0.000 0.195 409 Q C 2.289 178.308 176.000 0.031 0.000 0.967 409 Q CA 1.281 57.101 55.803 0.028 0.000 0.829 409 Q CB -0.229 28.523 28.738 0.023 0.000 0.900 409 Q HN 0.823 nan 8.270 nan 0.000 0.450 410 I N -0.508 120.086 120.570 0.040 0.000 2.916 410 I HA -0.103 4.068 4.170 0.002 0.000 0.267 410 I C 1.157 177.298 176.117 0.041 0.000 1.263 410 I CA 0.614 61.938 61.300 0.038 0.000 1.471 410 I CB 0.089 38.114 38.000 0.042 0.000 1.089 410 I HN 0.038 nan 8.210 nan 0.000 0.468 411 V N 1.103 121.044 119.914 0.045 0.000 2.725 411 V HA -0.071 4.050 4.120 0.002 0.000 0.247 411 V C 2.264 178.378 176.094 0.033 0.000 1.058 411 V CA 1.294 63.620 62.300 0.044 0.000 1.080 411 V CB -0.730 31.123 31.823 0.050 0.000 0.713 411 V HN 0.429 nan 8.190 nan 0.000 0.465 412 E N -0.141 120.076 120.200 0.029 0.000 2.512 412 E HA -0.098 4.253 4.350 0.002 0.000 0.195 412 E C 1.617 178.228 176.600 0.020 0.000 1.083 412 E CA 0.410 56.824 56.400 0.022 0.000 0.873 412 E CB 0.239 29.950 29.700 0.018 0.000 0.897 412 E HN 0.711 nan 8.360 nan 0.000 0.514 413 E N -0.747 119.467 120.200 0.022 0.000 2.357 413 E HA 0.038 4.389 4.350 0.002 0.000 0.202 413 E C 1.420 178.032 176.600 0.020 0.000 0.855 413 E CA -0.042 56.369 56.400 0.019 0.000 1.048 413 E CB 0.400 30.111 29.700 0.019 0.000 1.037 413 E HN -0.046 nan 8.360 nan 0.000 0.499 414 K N 0.209 120.623 120.400 0.024 0.000 2.379 414 K HA 0.139 4.461 4.320 0.002 0.000 0.194 414 K C 0.892 177.507 176.600 0.025 0.000 1.031 414 K CA 0.775 57.077 56.287 0.025 0.000 1.037 414 K CB 0.931 33.449 32.500 0.030 0.000 0.824 414 K HN 0.272 nan 8.250 nan 0.000 0.516 415 G N 2.310 111.126 108.800 0.026 0.000 2.248 415 G HA2 -0.223 3.738 3.960 0.002 0.000 0.263 415 G HA3 -0.223 3.738 3.960 0.002 0.000 0.263 415 G C 0.345 175.261 174.900 0.028 0.000 1.082 415 G CA -0.010 45.104 45.100 0.024 0.000 0.863 415 G HN 0.287 nan 8.290 nan 0.000 0.495 416 L N 1.214 122.458 121.223 0.034 0.000 2.660 416 L HA 0.110 4.452 4.340 0.002 0.000 0.238 416 L C 1.758 178.651 176.870 0.037 0.000 1.161 416 L CA 0.658 55.521 54.840 0.038 0.000 0.937 416 L CB -0.838 41.251 42.059 0.049 0.000 1.122 416 L HN 0.561 nan 8.230 nan 0.000 0.435 417 T N -2.114 112.459 114.554 0.031 0.000 2.793 417 T HA -0.066 4.286 4.350 0.002 0.000 0.289 417 T C 0.569 175.284 174.700 0.026 0.000 0.956 417 T CA -0.410 61.707 62.100 0.029 0.000 1.177 417 T CB 0.583 69.465 68.868 0.024 0.000 0.897 417 T HN 0.325 nan 8.240 nan 0.000 0.533 418 Q N 3.418 123.235 119.800 0.028 0.000 2.740 418 Q HA -0.080 4.261 4.340 0.002 0.000 0.296 418 Q C -0.147 175.863 176.000 0.016 0.000 1.314 418 Q CA -0.278 55.539 55.803 0.023 0.000 1.037 418 Q CB -0.391 28.361 28.738 0.023 0.000 1.370 418 Q HN 0.624 nan 8.270 nan 0.000 0.489 419 I N 4.948 125.527 120.570 0.015 0.000 2.593 419 I HA -0.136 4.035 4.170 0.002 0.000 0.304 419 I C 0.991 177.111 176.117 0.005 0.000 1.176 419 I CA 0.810 62.116 61.300 0.010 0.000 1.533 419 I CB -1.184 36.822 38.000 0.009 0.000 1.492 419 I HN 0.697 nan 8.210 nan 0.000 0.704 420 N N 2.838 121.540 118.700 0.004 0.000 2.204 420 N HA 0.032 4.773 4.740 0.002 0.000 0.219 420 N C 0.141 175.649 175.510 -0.002 0.000 1.151 420 N CA -0.548 52.501 53.050 -0.001 0.000 0.867 420 N CB 0.648 39.135 38.487 0.000 0.000 1.043 420 N HN 0.287 nan 8.380 nan 0.000 0.516 421 D N 2.492 122.892 120.400 -0.000 0.000 1.913 421 D HA -0.131 4.510 4.640 0.002 0.000 0.245 421 D C 0.623 176.920 176.300 -0.005 0.000 1.191 421 D CA 0.467 54.466 54.000 -0.001 0.000 0.941 421 D CB -0.005 40.795 40.800 0.001 0.000 1.388 421 D HN 0.326 nan 8.370 nan 0.000 0.523 422 E N 0.521 120.718 120.200 -0.005 0.000 3.048 422 E HA -0.212 4.139 4.350 0.002 0.000 0.280 422 E C -0.420 176.172 176.600 -0.013 0.000 0.905 422 E CA 0.450 56.845 56.400 -0.008 0.000 0.977 422 E CB 0.002 29.698 29.700 -0.007 0.000 0.954 422 E HN 0.146 nan 8.360 nan 0.000 0.500 423 K N 3.622 124.012 120.400 -0.016 0.000 2.449 423 K HA 0.060 4.381 4.320 0.002 0.000 0.237 423 K C 0.796 177.380 176.600 -0.027 0.000 1.265 423 K CA -0.042 56.230 56.287 -0.024 0.000 1.193 423 K CB -0.724 31.761 32.500 -0.026 0.000 1.515 423 K HN 0.448 nan 8.250 nan 0.000 0.259 424 L N -2.297 118.912 121.223 -0.024 0.000 2.591 424 L HA 0.167 4.508 4.340 0.002 0.000 0.228 424 L C 1.199 178.044 176.870 -0.041 0.000 1.133 424 L CA 0.683 55.507 54.840 -0.027 0.000 0.880 424 L CB -0.411 41.638 42.059 -0.017 0.000 1.033 424 L HN -0.013 nan 8.230 nan 0.000 0.450 425 I N 0.164 120.708 120.570 -0.043 0.000 2.353 425 I HA -0.120 4.051 4.170 0.002 0.000 0.248 425 I C 2.675 178.746 176.117 -0.076 0.000 1.119 425 I CA 1.018 62.282 61.300 -0.060 0.000 1.417 425 I CB -0.807 37.165 38.000 -0.047 0.000 1.078 425 I HN 0.444 nan 8.210 nan 0.000 0.421 426 E N 0.801 120.964 120.200 -0.061 0.000 2.118 426 E HA -0.223 4.128 4.350 0.002 0.000 0.195 426 E C 1.872 178.429 176.600 -0.072 0.000 0.992 426 E CA 1.254 57.615 56.400 -0.066 0.000 0.804 426 E CB 0.201 29.872 29.700 -0.048 0.000 0.741 426 E HN 0.501 nan 8.360 nan 0.000 0.458 427 E N 0.614 120.778 120.200 -0.060 0.000 2.008 427 E HA -0.128 4.223 4.350 0.002 0.000 0.191 427 E C 2.522 179.075 176.600 -0.078 0.000 0.986 427 E CA 0.441 56.809 56.400 -0.053 0.000 0.807 427 E CB -0.598 29.082 29.700 -0.033 0.000 0.766 427 E HN 0.297 nan 8.360 nan 0.000 0.450 428 L N 1.122 122.286 121.223 -0.099 0.000 2.043 428 L HA -0.186 4.155 4.340 0.002 0.000 0.212 428 L C 2.609 179.296 176.870 -0.305 0.000 1.075 428 L CA 0.876 55.612 54.840 -0.173 0.000 0.752 428 L CB -0.435 41.520 42.059 -0.172 0.000 0.891 428 L HN -0.012 nan 8.230 nan 0.000 0.432 429 V N -0.440 119.327 119.914 -0.244 0.000 2.720 429 V HA -0.266 3.855 4.120 0.002 0.000 0.256 429 V C 2.382 178.370 176.094 -0.175 0.000 1.082 429 V CA 1.531 63.689 62.300 -0.237 0.000 1.101 429 V CB -0.435 31.279 31.823 -0.182 0.000 0.693 429 V HN 0.412 nan 8.190 nan 0.000 0.479 430 K N 0.125 120.451 120.400 -0.124 0.000 1.995 430 K HA -0.112 4.210 4.320 0.002 0.000 0.207 430 K C 2.276 178.872 176.600 -0.007 0.000 1.041 430 K CA 1.098 57.342 56.287 -0.072 0.000 0.942 430 K CB -0.286 32.183 32.500 -0.052 0.000 0.731 430 K HN 0.198 nan 8.250 nan 0.000 0.439 431 K N 1.169 121.572 120.400 0.005 0.000 2.293 431 K HA -0.197 4.124 4.320 0.002 0.000 0.204 431 K C 1.798 178.512 176.600 0.190 0.000 1.045 431 K CA 1.304 57.640 56.287 0.082 0.000 0.933 431 K CB -0.105 32.444 32.500 0.082 0.000 0.736 431 K HN 0.176 nan 8.250 nan 0.000 0.463 432 A N 1.186 124.070 122.820 0.107 0.000 1.972 432 A HA -0.170 4.151 4.320 0.002 0.000 0.219 432 A C 2.061 180.034 177.584 0.649 0.000 1.169 432 A CA 1.580 53.843 52.037 0.376 0.000 0.635 432 A CB -0.370 18.698 19.000 0.112 0.000 0.810 432 A HN 0.468 nan 8.150 nan 0.000 0.446 433 M N -0.598 119.237 119.600 0.391 0.000 2.545 433 M HA 0.034 4.515 4.480 0.002 0.000 0.264 433 M C 1.580 178.013 176.300 0.222 0.000 1.155 433 M CA 1.243 56.756 55.300 0.356 0.000 1.162 433 M CB -0.769 31.898 32.600 0.113 0.000 1.330 433 M HN 0.534 nan 8.290 nan 0.000 0.479 434 E N 1.229 121.524 120.200 0.159 0.000 2.068 434 E HA -0.268 4.083 4.350 0.002 0.000 0.207 434 E C 1.133 177.809 176.600 0.128 0.000 1.032 434 E CA 1.871 58.341 56.400 0.116 0.000 0.839 434 E CB -0.471 29.286 29.700 0.095 0.000 0.758 434 E HN 0.725 nan 8.360 nan 0.000 0.457 435 Q N 0.332 120.231 119.800 0.167 0.000 2.399 435 Q HA 0.189 4.530 4.340 0.002 0.000 0.307 435 Q C -0.094 175.997 176.000 0.152 0.000 0.933 435 Q CA -0.004 55.882 55.803 0.139 0.000 0.995 435 Q CB 0.293 29.108 28.738 0.129 0.000 1.191 435 Q HN 0.010 nan 8.270 nan 0.000 0.426 436 N N 0.582 119.378 118.700 0.159 0.000 2.898 436 N HA 0.047 4.788 4.740 0.002 0.000 0.203 436 N C -2.453 173.117 175.510 0.100 0.000 1.276 436 N CA -0.372 52.745 53.050 0.111 0.000 1.743 436 N CB 1.059 39.645 38.487 0.165 0.000 1.505 436 N HN 0.191 nan 8.380 nan 0.000 0.636 437 P HA -0.118 nan 4.420 nan 0.000 0.225 437 P C 1.301 178.629 177.300 0.047 0.000 1.156 437 P CA 0.812 63.964 63.100 0.087 0.000 0.787 437 P CB 0.221 31.959 31.700 0.064 0.000 0.802 438 K N 0.197 120.595 120.400 -0.005 0.000 2.211 438 K HA -0.082 4.239 4.320 0.002 0.000 0.204 438 K C 1.965 178.542 176.600 -0.038 0.000 1.047 438 K CA 1.494 57.763 56.287 -0.030 0.000 0.935 438 K CB -0.769 31.693 32.500 -0.064 0.000 0.728 438 K HN -0.026 nan 8.250 nan 0.000 0.452 439 A N 1.772 124.552 122.820 -0.066 0.000 1.843 439 A HA -0.034 4.288 4.320 0.002 0.000 0.213 439 A C 2.358 180.052 177.584 0.184 0.000 1.202 439 A CA 1.021 53.010 52.037 -0.080 0.000 0.607 439 A CB -0.873 17.870 19.000 -0.428 0.000 0.847 439 A HN 0.179 nan 8.150 nan 0.000 0.445 440 V N 0.357 120.457 119.914 0.309 0.000 2.324 440 V HA -0.358 3.763 4.120 0.002 0.000 0.250 440 V C 2.386 178.588 176.094 0.181 0.000 1.060 440 V CA 3.014 65.469 62.300 0.259 0.000 1.042 440 V CB -0.696 31.222 31.823 0.158 0.000 0.650 440 V HN 0.743 nan 8.190 nan 0.000 0.450 441 Q N -0.836 119.034 119.800 0.116 0.000 2.096 441 Q HA -0.294 4.047 4.340 0.002 0.000 0.204 441 Q C 1.964 178.007 176.000 0.072 0.000 0.982 441 Q CA 2.516 58.363 55.803 0.073 0.000 0.850 441 Q CB -0.201 28.562 28.738 0.041 0.000 0.901 441 Q HN 0.783 nan 8.270 nan 0.000 0.422 442 D N -0.847 119.602 120.400 0.081 0.000 2.117 442 D HA -0.172 4.469 4.640 0.002 0.000 0.197 442 D C 1.413 177.780 176.300 0.112 0.000 0.987 442 D CA 1.040 55.083 54.000 0.072 0.000 0.829 442 D CB -0.256 40.575 40.800 0.051 0.000 0.961 442 D HN 0.352 nan 8.370 nan 0.000 0.460 443 Y N 1.096 121.434 120.300 0.063 0.000 2.509 443 Y HA -0.008 4.543 4.550 0.002 0.000 0.293 443 Y C 1.841 177.760 175.900 0.032 0.000 1.133 443 Y CA 0.914 59.051 58.100 0.061 0.000 1.283 443 Y CB 0.126 38.640 38.460 0.090 0.000 1.001 443 Y HN -0.200 nan 8.280 nan 0.000 0.555 444 K N -0.235 120.205 120.400 0.067 0.000 2.442 444 K HA -0.111 4.210 4.320 0.002 0.000 0.198 444 K C 0.977 177.522 176.600 -0.091 0.000 1.044 444 K CA 1.542 57.823 56.287 -0.010 0.000 0.948 444 K CB 0.087 32.605 32.500 0.031 0.000 0.762 444 K HN 0.507 nan 8.250 nan 0.000 0.472 445 S N -2.267 113.369 115.700 -0.106 0.000 3.330 445 S HA 0.131 4.602 4.470 0.002 0.000 0.259 445 S C 0.794 175.326 174.600 -0.113 0.000 1.095 445 S CA -0.142 57.999 58.200 -0.099 0.000 0.841 445 S CB 0.251 63.423 63.200 -0.047 0.000 0.890 445 S HN 0.181 nan 8.310 nan 0.000 0.446 446 G N 2.346 111.099 108.800 -0.078 0.000 2.530 446 G HA2 0.428 4.389 3.960 0.002 0.000 0.313 446 G HA3 0.428 4.389 3.960 0.002 0.000 0.313 446 G C 0.361 175.217 174.900 -0.073 0.000 0.971 446 G CA -0.361 44.708 45.100 -0.052 0.000 1.237 446 G HN 0.417 nan 8.290 nan 0.000 0.446 447 K N 2.693 123.009 120.400 -0.140 0.000 2.025 447 K HA -0.011 4.310 4.320 0.002 0.000 0.207 447 K C 1.183 177.827 176.600 0.075 0.000 1.049 447 K CA 0.603 56.788 56.287 -0.170 0.000 0.933 447 K CB -0.125 32.264 32.500 -0.184 0.000 0.714 447 K HN 0.370 nan 8.250 nan 0.000 0.438 448 K N 1.939 122.369 120.400 0.049 0.000 2.604 448 K HA -0.155 4.166 4.320 0.002 0.000 0.278 448 K C -0.161 176.516 176.600 0.127 0.000 0.975 448 K CA 0.453 56.785 56.287 0.075 0.000 1.066 448 K CB 0.148 32.675 32.500 0.044 0.000 0.840 448 K HN -0.010 nan 8.250 nan 0.000 0.491 449 K N 2.195 122.667 120.400 0.120 0.000 2.007 449 K HA -0.255 4.066 4.320 0.002 0.000 0.229 449 K C 0.456 177.161 176.600 0.174 0.000 1.282 449 K CA 0.770 57.140 56.287 0.139 0.000 1.456 449 K CB -0.770 31.786 32.500 0.094 0.000 0.818 449 K HN 0.641 nan 8.250 nan 0.000 0.433 450 A N 1.945 124.922 122.820 0.262 0.000 2.063 450 A HA 0.183 4.504 4.320 0.002 0.000 0.211 450 A C 1.969 179.748 177.584 0.326 0.000 1.177 450 A CA 0.725 52.938 52.037 0.293 0.000 0.759 450 A CB 0.007 19.252 19.000 0.408 0.000 0.857 450 A HN 0.599 nan 8.150 nan 0.000 0.468 451 A N -0.277 122.690 122.820 0.245 0.000 2.119 451 A HA 0.291 4.613 4.320 0.002 0.000 0.216 451 A C 2.162 179.904 177.584 0.264 0.000 1.152 451 A CA 1.262 53.444 52.037 0.243 0.000 0.708 451 A CB -1.023 17.928 19.000 -0.082 0.000 0.805 451 A HN 0.659 nan 8.150 nan 0.000 0.460 452 G N -0.511 108.403 108.800 0.191 0.000 2.507 452 G HA2 -0.315 3.647 3.960 0.002 0.000 0.221 452 G HA3 -0.315 3.647 3.960 0.002 0.000 0.221 452 G C 1.366 176.346 174.900 0.133 0.000 1.119 452 G CA 1.251 46.431 45.100 0.134 0.000 0.751 452 G HN 0.594 nan 8.290 nan 0.000 0.574 453 F N 0.612 120.574 119.950 0.020 0.000 2.113 453 F HA 0.074 4.602 4.527 0.002 0.000 0.297 453 F C 2.225 177.953 175.800 -0.119 0.000 1.103 453 F CA 1.279 59.216 58.000 -0.105 0.000 1.248 453 F CB -0.142 38.710 39.000 -0.246 0.000 0.999 453 F HN 0.123 nan 8.300 nan 0.000 0.475 454 F N -0.127 119.886 119.950 0.104 0.000 2.163 454 F HA -0.129 4.399 4.527 0.002 0.000 0.297 454 F C 2.336 178.095 175.800 -0.069 0.000 1.094 454 F CA 1.263 59.267 58.000 0.006 0.000 1.290 454 F CB -1.128 37.913 39.000 0.069 0.000 1.017 454 F HN -0.218 nan 8.300 nan 0.000 0.483 455 V N 0.509 120.498 119.914 0.125 0.000 2.233 455 V HA -0.375 3.746 4.120 0.002 0.000 0.252 455 V C 2.711 178.802 176.094 -0.005 0.000 1.063 455 V CA 2.279 64.604 62.300 0.042 0.000 1.032 455 V CB -1.616 30.227 31.823 0.033 0.000 0.645 455 V HN 0.504 nan 8.190 nan 0.000 0.446 456 G N -2.269 106.492 108.800 -0.066 0.000 2.442 456 G HA2 -0.339 3.622 3.960 0.002 0.000 0.219 456 G HA3 -0.339 3.622 3.960 0.002 0.000 0.219 456 G C 1.531 176.370 174.900 -0.102 0.000 1.141 456 G CA 1.229 46.262 45.100 -0.111 0.000 0.763 456 G HN 0.645 nan 8.290 nan 0.000 0.554 457 Y N 1.188 121.274 120.300 -0.357 0.000 2.070 457 Y HA -0.253 4.298 4.550 0.002 0.000 0.280 457 Y C 2.918 178.744 175.900 -0.124 0.000 1.148 457 Y CA 1.603 59.525 58.100 -0.295 0.000 1.125 457 Y CB -0.096 38.175 38.460 -0.314 0.000 0.975 457 Y HN 0.094 nan 8.280 nan 0.000 0.492 458 V N 0.694 120.682 119.914 0.123 0.000 2.282 458 V HA -0.412 3.709 4.120 0.002 0.000 0.249 458 V C 2.364 178.494 176.094 0.060 0.000 1.057 458 V CA 2.025 64.339 62.300 0.024 0.000 1.032 458 V CB -0.897 30.901 31.823 -0.042 0.000 0.645 458 V HN 0.470 nan 8.190 nan 0.000 0.447 459 M N 0.210 119.833 119.600 0.039 0.000 2.084 459 M HA -0.173 4.308 4.480 0.002 0.000 0.259 459 M C 2.387 178.707 176.300 0.033 0.000 1.072 459 M CA 1.837 57.153 55.300 0.026 0.000 1.107 459 M CB -1.430 31.175 32.600 0.008 0.000 1.299 459 M HN 0.258 nan 8.290 nan 0.000 0.413 460 R N 0.164 120.677 120.500 0.022 0.000 2.178 460 R HA -0.177 4.164 4.340 0.002 0.000 0.257 460 R C 1.575 177.896 176.300 0.035 0.000 1.163 460 R CA 1.239 57.342 56.100 0.004 0.000 0.981 460 R CB -0.319 29.949 30.300 -0.053 0.000 0.878 460 R HN 0.490 nan 8.270 nan 0.000 0.454 461 E N -0.260 119.998 120.200 0.097 0.000 2.437 461 E HA -0.004 4.347 4.350 0.002 0.000 0.189 461 E C 0.470 177.113 176.600 0.072 0.000 1.054 461 E CA 0.594 57.063 56.400 0.115 0.000 0.874 461 E CB 0.850 30.705 29.700 0.257 0.000 1.011 461 E HN 0.446 nan 8.360 nan 0.000 0.474 462 T N -2.251 112.332 114.554 0.048 0.000 3.488 462 T HA 0.104 4.455 4.350 0.002 0.000 0.312 462 T C -0.061 174.655 174.700 0.027 0.000 0.931 462 T CA -0.654 61.466 62.100 0.033 0.000 0.982 462 T CB 0.444 69.327 68.868 0.025 0.000 1.198 462 T HN -0.136 nan 8.240 nan 0.000 0.545 463 K N 0.538 120.953 120.400 0.026 0.000 2.598 463 K HA -0.103 4.218 4.320 0.002 0.000 0.593 463 K C 0.688 177.303 176.600 0.026 0.000 2.574 463 K CA 0.704 57.005 56.287 0.024 0.000 1.992 463 K CB -1.384 31.131 32.500 0.025 0.000 2.737 463 K HN 0.739 nan 8.250 nan 0.000 0.172 464 G N 1.112 109.928 108.800 0.028 0.000 2.460 464 G HA2 0.096 4.057 3.960 0.002 0.000 0.230 464 G HA3 0.096 4.057 3.960 0.002 0.000 0.230 464 G C 0.600 175.518 174.900 0.031 0.000 1.248 464 G CA 1.356 46.474 45.100 0.030 0.000 0.863 464 G HN 0.796 nan 8.290 nan 0.000 0.549 465 K N 0.535 120.951 120.400 0.028 0.000 6.972 465 K HA 0.313 4.634 4.320 0.002 0.000 0.421 465 K C 1.837 178.448 176.600 0.018 0.000 1.480 465 K CA 0.866 57.168 56.287 0.025 0.000 0.964 465 K CB -1.115 31.398 32.500 0.022 0.000 1.456 465 K HN 1.815 nan 8.250 nan 0.000 0.670 466 A N 1.352 124.180 122.820 0.012 0.000 4.989 466 A HA -0.328 3.993 4.320 0.002 0.000 0.363 466 A C 0.201 177.787 177.584 0.003 0.000 1.592 466 A CA 2.843 54.882 52.037 0.004 0.000 0.704 466 A CB -1.636 17.365 19.000 0.002 0.000 1.532 466 A HN 1.367 nan 8.150 nan 0.000 0.440 467 N N -2.587 116.115 118.700 0.004 0.000 7.337 467 N HA 0.018 4.759 4.740 0.002 0.000 0.135 467 N C -1.895 173.614 175.510 -0.002 0.000 0.942 467 N CA 0.374 53.425 53.050 0.002 0.000 1.299 467 N CB -0.885 37.602 38.487 -0.000 0.000 1.355 467 N HN 0.072 nan 8.380 nan 0.000 1.260 468 P HA -0.277 nan 4.420 nan 0.000 0.214 468 P C 1.195 178.491 177.300 -0.006 0.000 1.099 468 P CA 2.000 65.098 63.100 -0.003 0.000 0.976 468 P CB 0.170 31.867 31.700 -0.004 0.000 0.774 469 E N -0.895 119.301 120.200 -0.007 0.000 2.072 469 E HA -0.244 4.107 4.350 0.002 0.000 0.218 469 E C 2.118 178.712 176.600 -0.011 0.000 1.051 469 E CA 1.400 57.796 56.400 -0.008 0.000 0.880 469 E CB -1.445 28.251 29.700 -0.007 0.000 0.783 469 E HN 0.152 nan 8.360 nan 0.000 0.473 470 L N 0.982 122.198 121.223 -0.011 0.000 1.994 470 L HA -0.148 4.193 4.340 0.002 0.000 0.208 470 L C 2.616 179.473 176.870 -0.023 0.000 1.071 470 L CA 2.089 56.920 54.840 -0.016 0.000 0.745 470 L CB -0.934 41.117 42.059 -0.013 0.000 0.892 470 L HN 0.138 nan 8.230 nan 0.000 0.431 471 T N -0.552 113.990 114.554 -0.021 0.000 2.665 471 T HA -0.229 4.122 4.350 0.002 0.000 0.268 471 T C 1.770 176.450 174.700 -0.033 0.000 1.035 471 T CA 2.004 64.087 62.100 -0.028 0.000 1.151 471 T CB -0.320 68.536 68.868 -0.020 0.000 0.862 471 T HN 0.471 nan 8.240 nan 0.000 0.438 472 N N 0.009 118.695 118.700 -0.023 0.000 2.043 472 N HA -0.146 4.595 4.740 0.002 0.000 0.193 472 N C 2.179 177.667 175.510 -0.037 0.000 1.037 472 N CA 1.136 54.170 53.050 -0.026 0.000 0.851 472 N CB -0.129 38.351 38.487 -0.012 0.000 1.027 472 N HN 0.284 nan 8.380 nan 0.000 0.422 473 R N 1.271 121.754 120.500 -0.028 0.000 2.136 473 R HA -0.204 4.137 4.340 0.002 0.000 0.242 473 R C 2.228 178.501 176.300 -0.044 0.000 1.131 473 R CA 1.710 57.793 56.100 -0.029 0.000 0.937 473 R CB -0.465 29.822 30.300 -0.022 0.000 0.863 473 R HN 0.206 nan 8.270 nan 0.000 0.435 474 I N 0.376 120.915 120.570 -0.051 0.000 2.068 474 I HA -0.388 3.783 4.170 0.002 0.000 0.238 474 I C 2.472 178.529 176.117 -0.101 0.000 1.046 474 I CA 1.899 63.158 61.300 -0.068 0.000 1.306 474 I CB -0.489 37.470 38.000 -0.068 0.000 1.023 474 I HN 0.282 nan 8.210 nan 0.000 0.399 475 I N 0.706 121.204 120.570 -0.120 0.000 2.068 475 I HA -0.392 3.779 4.170 0.002 0.000 0.238 475 I C 2.679 178.668 176.117 -0.212 0.000 1.046 475 I CA 2.202 63.387 61.300 -0.191 0.000 1.306 475 I CB -0.612 37.288 38.000 -0.168 0.000 1.023 475 I HN 0.422 nan 8.210 nan 0.000 0.399 476 Q N 1.700 121.400 119.800 -0.165 0.000 2.522 476 Q HA -0.253 4.088 4.340 0.002 0.000 0.216 476 Q C 1.687 177.637 176.000 -0.083 0.000 0.986 476 Q CA 2.028 57.740 55.803 -0.152 0.000 0.901 476 Q CB -0.533 28.172 28.738 -0.055 0.000 0.954 476 Q HN 0.618 nan 8.270 nan 0.000 0.502 477 K N 0.155 120.504 120.400 -0.086 0.000 2.287 477 K HA 0.125 4.446 4.320 0.002 0.000 0.199 477 K C 1.498 178.055 176.600 -0.071 0.000 1.061 477 K CA 0.288 56.543 56.287 -0.054 0.000 0.976 477 K CB 0.077 32.551 32.500 -0.043 0.000 0.898 477 K HN 0.304 nan 8.250 nan 0.000 0.492 478 L N 1.550 122.701 121.223 -0.119 0.000 2.622 478 L HA 0.081 4.423 4.340 0.002 0.000 0.233 478 L C 0.677 177.456 176.870 -0.152 0.000 1.156 478 L CA 0.377 55.138 54.840 -0.132 0.000 0.866 478 L CB -0.140 41.821 42.059 -0.165 0.000 0.980 478 L HN 0.187 nan 8.230 nan 0.000 0.448 479 L N 0.587 121.715 121.223 -0.158 0.000 2.923 479 L HA 0.162 4.504 4.340 0.002 0.000 0.231 479 L C 0.763 177.678 176.870 0.074 0.000 1.300 479 L CA 0.039 54.832 54.840 -0.078 0.000 1.184 479 L CB 0.073 41.968 42.059 -0.272 0.000 1.511 479 L HN 0.085 nan 8.230 nan 0.000 0.448 480 E N -0.439 119.779 120.200 0.029 0.000 2.617 480 E HA 0.164 4.515 4.350 0.002 0.000 0.208 480 E C 1.483 178.095 176.600 0.020 0.000 0.888 480 E CA 0.470 56.896 56.400 0.042 0.000 1.485 480 E CB 1.067 30.785 29.700 0.030 0.000 1.482 480 E HN 0.347 nan 8.360 nan 0.000 0.813 481 G N 1.076 109.878 108.800 0.003 0.000 3.324 481 G HA2 0.170 4.131 3.960 0.002 0.000 0.251 481 G HA3 0.170 4.131 3.960 0.002 0.000 0.251 481 G C 0.340 175.241 174.900 0.001 0.000 1.072 481 G CA 0.348 45.448 45.100 0.000 0.000 0.787 481 G HN 0.082 nan 8.290 nan 0.000 0.537 482 E N 0.000 120.203 120.200 0.004 0.000 2.725 482 E HA 0.000 4.351 4.350 0.002 0.000 0.291 482 E CA 0.000 56.402 56.400 0.004 0.000 0.976 482 E CB 0.000 29.712 29.700 0.020 0.000 0.812 482 E HN 0.000 nan 8.360 nan 0.000 0.440