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 2fms_1_A DATA FIRST_RESID 10 DATA SEQUENCE TLNGGITDML TELANFEKNV SQAIHKYNAY RKAASVIAKY PHKIKSGAEA DATA SEQUENCE KKLPGVGTKI AEKIDEFLAT GKLRKLEKIR QDDTSSSINF LTRVSGIGPS DATA SEQUENCE AARKFVDEGI KTLEDLRKNE DKLNHHQRIG LKYFGDFEKR IPREEMLQMQ DATA SEQUENCE DIVLNEVKKV DSEYIATVCG SFRRGAESSG DMDVLLTHPS FTSESTKQPK DATA SEQUENCE LLHQVVEQLQ KVHFITDTLS KGETKFMGVC QLPSKNDEKE YPHRRIDIRL DATA SEQUENCE IPKDQYYCGV LYFTGSDIFN KNMRAHALEK GFTINEYTIR PLGVTGVAGE DATA SEQUENCE PLPVDSEKDI FDYIQWKYRE PKDRSE 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.720 174.700 0.033 0.000 1.109 10 T CA 0.000 62.113 62.100 0.021 0.000 1.349 10 T CB 0.000 68.880 68.868 0.021 0.000 0.612 11 L N 0.584 121.829 121.223 0.035 0.000 2.141 11 L HA 0.157 4.271 4.340 -0.377 0.000 0.209 11 L C 1.298 178.215 176.870 0.078 0.000 1.094 11 L CA 0.969 55.840 54.840 0.052 0.000 0.763 11 L CB -0.239 41.848 42.059 0.048 0.000 0.908 11 L HN 0.428 nan 8.230 nan 0.000 0.437 12 N N -0.194 118.553 118.700 0.078 0.000 2.541 12 N HA 0.122 4.635 4.740 -0.377 0.000 0.297 12 N C 1.298 176.839 175.510 0.052 0.000 1.503 12 N CA 0.384 53.486 53.050 0.086 0.000 0.919 12 N CB 1.117 39.663 38.487 0.099 0.000 1.305 12 N HN 0.120 nan 8.380 nan 0.000 0.501 13 G N 0.648 109.480 108.800 0.053 0.000 2.442 13 G HA2 -0.226 3.508 3.960 -0.377 0.000 0.219 13 G HA3 -0.226 3.508 3.960 -0.377 0.000 0.219 13 G C 1.476 176.387 174.900 0.018 0.000 1.141 13 G CA 1.132 46.252 45.100 0.034 0.000 0.763 13 G HN 0.392 nan 8.290 nan 0.000 0.554 14 G N 0.960 109.807 108.800 0.079 0.000 2.418 14 G HA2 -0.160 3.573 3.960 -0.377 0.000 0.217 14 G HA3 -0.160 3.573 3.960 -0.377 0.000 0.217 14 G C 1.765 176.422 174.900 -0.406 0.000 1.158 14 G CA 0.820 45.976 45.100 0.094 0.000 0.771 14 G HN 0.450 nan 8.290 nan 0.000 0.545 15 I N 1.471 121.847 120.570 -0.323 0.000 2.202 15 I HA -0.151 3.792 4.170 -0.377 0.000 0.242 15 I C 3.195 179.151 176.117 -0.268 0.000 1.091 15 I CA 1.718 62.756 61.300 -0.437 0.000 1.368 15 I CB -0.520 37.386 38.000 -0.156 0.000 1.058 15 I HN 0.317 nan 8.210 nan 0.000 0.410 16 T N -2.429 112.045 114.554 -0.134 0.000 2.867 16 T HA -0.139 3.985 4.350 -0.377 0.000 0.268 16 T C 1.508 176.154 174.700 -0.089 0.000 1.057 16 T CA 1.144 63.196 62.100 -0.079 0.000 1.136 16 T CB -0.357 68.494 68.868 -0.029 0.000 0.874 16 T HN 0.173 nan 8.240 nan 0.000 0.466 17 D N 1.029 121.364 120.400 -0.108 0.000 2.097 17 D HA -0.046 4.368 4.640 -0.377 0.000 0.195 17 D C 1.999 178.226 176.300 -0.123 0.000 0.989 17 D CA 1.170 55.121 54.000 -0.082 0.000 0.827 17 D CB -0.446 40.322 40.800 -0.053 0.000 0.966 17 D HN 0.436 nan 8.370 nan 0.000 0.456 18 M N 0.203 119.661 119.600 -0.236 0.000 2.065 18 M HA -0.190 4.064 4.480 -0.377 0.000 0.259 18 M C 1.980 178.162 176.300 -0.198 0.000 1.069 18 M CA 1.463 56.613 55.300 -0.250 0.000 1.110 18 M CB -0.160 32.174 32.600 -0.443 0.000 1.328 18 M HN -0.024 nan 8.290 nan 0.000 0.405 19 L N -0.387 120.737 121.223 -0.165 0.000 2.079 19 L HA -0.207 3.907 4.340 -0.377 0.000 0.210 19 L C 2.375 179.186 176.870 -0.098 0.000 1.081 19 L CA 1.717 56.497 54.840 -0.101 0.000 0.752 19 L CB -1.208 40.865 42.059 0.022 0.000 0.896 19 L HN 0.396 nan 8.230 nan 0.000 0.433 20 T N -1.100 113.420 114.554 -0.057 0.000 2.821 20 T HA -0.214 3.910 4.350 -0.377 0.000 0.267 20 T C 1.814 176.511 174.700 -0.005 0.000 1.046 20 T CA 1.303 63.399 62.100 -0.008 0.000 1.139 20 T CB -0.070 68.802 68.868 0.006 0.000 0.871 20 T HN 0.352 nan 8.240 nan 0.000 0.454 21 E N 0.423 120.596 120.200 -0.044 0.000 2.072 21 E HA -0.052 4.071 4.350 -0.377 0.000 0.191 21 E C 2.129 178.702 176.600 -0.044 0.000 0.985 21 E CA 0.683 57.071 56.400 -0.020 0.000 0.801 21 E CB -0.127 29.551 29.700 -0.037 0.000 0.750 21 E HN 0.416 nan 8.360 nan 0.000 0.452 22 L N 0.257 121.351 121.223 -0.215 0.000 2.046 22 L HA -0.182 3.932 4.340 -0.377 0.000 0.208 22 L C 2.617 179.349 176.870 -0.231 0.000 1.077 22 L CA 1.070 55.667 54.840 -0.405 0.000 0.747 22 L CB -0.462 40.955 42.059 -1.070 0.000 0.896 22 L HN 0.190 nan 8.230 nan 0.000 0.432 23 A N 0.308 123.047 122.820 -0.135 0.000 1.883 23 A HA -0.239 3.854 4.320 -0.377 0.000 0.217 23 A C 2.068 179.855 177.584 0.338 0.000 1.186 23 A CA 2.064 54.238 52.037 0.228 0.000 0.624 23 A CB -0.652 18.465 19.000 0.195 0.000 0.822 23 A HN 0.447 nan 8.150 nan 0.000 0.444 24 N N -1.074 117.761 118.700 0.225 0.000 2.166 24 N HA -0.151 4.363 4.740 -0.377 0.000 0.186 24 N C 1.463 177.054 175.510 0.135 0.000 1.019 24 N CA 1.581 54.736 53.050 0.174 0.000 0.856 24 N CB -0.596 37.971 38.487 0.133 0.000 0.993 24 N HN 0.614 nan 8.380 nan 0.000 0.426 25 F N 2.395 122.359 119.950 0.024 0.000 2.146 25 F HA -0.104 4.196 4.527 -0.378 0.000 0.298 25 F C 2.140 177.964 175.800 0.040 0.000 1.096 25 F CA 1.215 59.225 58.000 0.016 0.000 1.275 25 F CB 0.096 39.087 39.000 -0.014 0.000 1.008 25 F HN -0.114 nan 8.300 nan 0.000 0.480 26 E N 0.755 120.997 120.200 0.071 0.000 2.153 26 E HA -0.218 3.905 4.350 -0.377 0.000 0.194 26 E C 2.085 178.636 176.600 -0.083 0.000 0.988 26 E CA 1.078 57.481 56.400 0.006 0.000 0.811 26 E CB -0.424 29.446 29.700 0.285 0.000 0.746 26 E HN 0.504 nan 8.360 nan 0.000 0.466 27 K N 0.546 120.909 120.400 -0.063 0.000 2.005 27 K HA -0.067 4.027 4.320 -0.377 0.000 0.206 27 K C 1.720 178.186 176.600 -0.224 0.000 1.044 27 K CA 0.952 57.104 56.287 -0.224 0.000 0.942 27 K CB 0.111 32.294 32.500 -0.529 0.000 0.727 27 K HN -0.031 nan 8.250 nan 0.000 0.439 28 N N 0.407 118.993 118.700 -0.190 0.000 2.171 28 N HA -0.112 4.402 4.740 -0.377 0.000 0.184 28 N C 1.873 177.268 175.510 -0.191 0.000 1.021 28 N CA 1.282 54.237 53.050 -0.158 0.000 0.854 28 N CB -0.144 38.292 38.487 -0.084 0.000 0.994 28 N HN 0.051 nan 8.380 nan 0.000 0.426 29 V N 0.090 119.811 119.914 -0.323 0.000 2.521 29 V HA 0.064 3.957 4.120 -0.377 0.000 0.239 29 V C 2.001 177.854 176.094 -0.401 0.000 1.053 29 V CA 1.046 63.113 62.300 -0.389 0.000 1.073 29 V CB -0.427 31.040 31.823 -0.594 0.000 0.746 29 V HN 0.163 nan 8.190 nan 0.000 0.476 30 S N -1.085 114.288 115.700 -0.546 0.000 2.461 30 S HA -0.057 4.186 4.470 -0.377 0.000 0.228 30 S C 0.819 175.319 174.600 -0.166 0.000 1.005 30 S CA 0.228 58.243 58.200 -0.309 0.000 0.942 30 S CB -0.194 62.851 63.200 -0.258 0.000 0.776 30 S HN 0.663 nan 8.310 nan 0.000 0.514 31 Q N -0.574 119.121 119.800 -0.175 0.000 2.468 31 Q HA -0.208 3.906 4.340 -0.377 0.000 0.289 31 Q C -0.254 175.697 176.000 -0.082 0.000 1.299 31 Q CA 0.452 56.179 55.803 -0.126 0.000 0.838 31 Q CB -1.713 26.962 28.738 -0.105 0.000 1.195 31 Q HN 0.532 nan 8.270 nan 0.000 0.456 32 A N 0.456 123.243 122.820 -0.056 0.000 2.786 32 A HA 0.421 4.515 4.320 -0.377 0.000 0.346 32 A C 0.658 178.258 177.584 0.027 0.000 1.265 32 A CA -0.408 51.634 52.037 0.008 0.000 0.858 32 A CB 0.220 19.256 19.000 0.060 0.000 1.118 32 A HN 0.372 nan 8.150 nan 0.000 0.482 33 I N 1.121 121.651 120.570 -0.067 0.000 2.264 33 I HA -0.228 3.715 4.170 -0.377 0.000 0.248 33 I C 2.041 178.155 176.117 -0.004 0.000 1.111 33 I CA 1.844 63.106 61.300 -0.063 0.000 1.382 33 I CB -0.187 37.688 38.000 -0.208 0.000 1.060 33 I HN 0.712 nan 8.210 nan 0.000 0.418 34 H N 0.509 119.650 119.070 0.117 0.000 2.423 34 H HA -0.053 4.276 4.556 -0.378 0.000 0.297 34 H C 2.151 177.520 175.328 0.067 0.000 1.075 34 H CA 1.197 57.293 56.048 0.080 0.000 1.342 34 H CB -0.188 29.598 29.762 0.040 0.000 1.395 34 H HN 0.401 nan 8.280 nan 0.000 0.530 35 K N 0.282 120.796 120.400 0.190 0.000 2.103 35 K HA -0.142 3.952 4.320 -0.377 0.000 0.204 35 K C 2.133 178.873 176.600 0.233 0.000 1.052 35 K CA 0.890 57.261 56.287 0.141 0.000 0.945 35 K CB -0.187 32.434 32.500 0.201 0.000 0.722 35 K HN 0.219 nan 8.250 nan 0.000 0.443 36 Y N 2.617 123.006 120.300 0.148 0.000 2.097 36 Y HA -0.238 4.087 4.550 -0.376 0.000 0.282 36 Y C 1.705 177.689 175.900 0.141 0.000 1.152 36 Y CA 1.584 59.782 58.100 0.163 0.000 1.136 36 Y CB -0.401 38.100 38.460 0.068 0.000 0.975 36 Y HN 0.045 nan 8.280 nan 0.000 0.498 37 N N 0.593 119.212 118.700 -0.134 0.000 2.309 37 N HA -0.104 4.410 4.740 -0.377 0.000 0.182 37 N C 1.931 177.364 175.510 -0.128 0.000 1.018 37 N CA 1.125 54.026 53.050 -0.249 0.000 0.876 37 N CB -0.432 38.031 38.487 -0.040 0.000 0.972 37 N HN 0.575 nan 8.380 nan 0.000 0.434 38 A N 0.429 123.204 122.820 -0.075 0.000 1.873 38 A HA -0.133 3.961 4.320 -0.377 0.000 0.215 38 A C 1.828 179.319 177.584 -0.155 0.000 1.186 38 A CA 0.998 52.954 52.037 -0.134 0.000 0.616 38 A CB -0.847 18.028 19.000 -0.209 0.000 0.823 38 A HN 0.214 nan 8.150 nan 0.000 0.442 39 Y N 0.104 120.377 120.300 -0.046 0.000 2.224 39 Y HA -0.142 4.181 4.550 -0.378 0.000 0.289 39 Y C 2.662 178.508 175.900 -0.089 0.000 1.146 39 Y CA 1.574 59.647 58.100 -0.046 0.000 1.182 39 Y CB -0.296 38.162 38.460 -0.004 0.000 0.983 39 Y HN 0.241 nan 8.280 nan 0.000 0.524 40 R N 0.100 120.585 120.500 -0.025 0.000 2.075 40 R HA -0.170 3.944 4.340 -0.377 0.000 0.232 40 R C 2.289 178.558 176.300 -0.052 0.000 1.126 40 R CA 1.571 57.614 56.100 -0.096 0.000 0.963 40 R CB -0.295 29.837 30.300 -0.280 0.000 0.858 40 R HN 0.285 nan 8.270 nan 0.000 0.435 41 K N 0.991 121.356 120.400 -0.058 0.000 2.026 41 K HA -0.122 3.971 4.320 -0.377 0.000 0.208 41 K C 2.108 178.698 176.600 -0.017 0.000 1.048 41 K CA 1.509 57.777 56.287 -0.031 0.000 0.929 41 K CB -0.144 32.336 32.500 -0.033 0.000 0.713 41 K HN 0.126 nan 8.250 nan 0.000 0.439 42 A N 1.134 123.943 122.820 -0.018 0.000 1.908 42 A HA -0.115 3.979 4.320 -0.377 0.000 0.218 42 A C 2.386 179.972 177.584 0.003 0.000 1.181 42 A CA 1.987 54.018 52.037 -0.010 0.000 0.627 42 A CB -0.944 18.055 19.000 -0.001 0.000 0.818 42 A HN 0.534 nan 8.150 nan 0.000 0.445 43 A N -0.988 121.842 122.820 0.017 0.000 1.933 43 A HA -0.086 4.008 4.320 -0.377 0.000 0.218 43 A C 2.476 180.064 177.584 0.007 0.000 1.175 43 A CA 2.150 54.193 52.037 0.009 0.000 0.628 43 A CB -0.879 18.127 19.000 0.011 0.000 0.814 43 A HN 0.564 nan 8.150 nan 0.000 0.444 44 S N -0.965 114.740 115.700 0.007 0.000 2.368 44 S HA -0.119 4.125 4.470 -0.377 0.000 0.224 44 S C 1.954 176.567 174.600 0.022 0.000 1.029 44 S CA 1.525 59.735 58.200 0.016 0.000 0.988 44 S CB -0.478 62.733 63.200 0.019 0.000 0.838 44 S HN 0.469 nan 8.310 nan 0.000 0.462 45 V N 1.410 121.333 119.914 0.015 0.000 2.427 45 V HA -0.025 3.868 4.120 -0.377 0.000 0.248 45 V C 1.971 178.085 176.094 0.034 0.000 1.051 45 V CA 1.818 64.130 62.300 0.020 0.000 1.048 45 V CB -0.402 31.421 31.823 0.001 0.000 0.666 45 V HN 0.612 nan 8.190 nan 0.000 0.456 46 I N 0.240 120.819 120.570 0.014 0.000 2.546 46 I HA -0.077 3.867 4.170 -0.377 0.000 0.255 46 I C 2.589 178.756 176.117 0.083 0.000 1.163 46 I CA 1.100 62.418 61.300 0.029 0.000 1.457 46 I CB -0.514 37.479 38.000 -0.012 0.000 1.092 46 I HN 0.358 nan 8.210 nan 0.000 0.434 47 A N 1.714 124.564 122.820 0.050 0.000 2.019 47 A HA -0.204 3.890 4.320 -0.377 0.000 0.219 47 A C 2.192 179.804 177.584 0.046 0.000 1.164 47 A CA 1.696 53.759 52.037 0.043 0.000 0.644 47 A CB -0.414 18.600 19.000 0.023 0.000 0.805 47 A HN 0.564 nan 8.150 nan 0.000 0.449 48 K N -2.378 118.056 120.400 0.056 0.000 2.374 48 K HA 0.098 4.192 4.320 -0.377 0.000 0.196 48 K C 0.056 176.686 176.600 0.051 0.000 1.023 48 K CA -0.490 55.816 56.287 0.032 0.000 1.103 48 K CB -0.180 32.330 32.500 0.016 0.000 0.848 48 K HN 0.254 nan 8.250 nan 0.000 0.528 49 Y N 4.836 125.112 120.300 -0.040 0.000 2.569 49 Y HA 0.059 4.381 4.550 -0.380 0.000 0.332 49 Y C -1.709 174.132 175.900 -0.098 0.000 1.120 49 Y CA -2.473 55.598 58.100 -0.049 0.000 1.416 49 Y CB 0.892 39.351 38.460 -0.002 0.000 1.210 49 Y HN 0.054 nan 8.280 nan 0.000 0.528 50 P HA -0.000 nan 4.420 nan 0.000 0.256 50 P C -0.904 175.928 177.300 -0.780 0.000 1.335 50 P CA 0.916 63.654 63.100 -0.603 0.000 0.808 50 P CB 0.104 31.448 31.700 -0.592 0.000 1.305 51 H N -0.556 118.228 119.070 -0.478 0.000 2.821 51 H HA 0.288 4.619 4.556 -0.374 0.000 0.373 51 H C -0.226 175.120 175.328 0.029 0.000 1.165 51 H CA -0.938 54.966 56.048 -0.241 0.000 1.154 51 H CB 2.076 31.654 29.762 -0.307 0.000 1.765 51 H HN -0.098 nan 8.280 nan 0.000 0.549 52 K N 3.093 123.607 120.400 0.190 0.000 2.315 52 K HA 0.180 4.274 4.320 -0.377 0.000 0.291 52 K C -0.029 176.697 176.600 0.209 0.000 1.074 52 K CA -0.310 56.078 56.287 0.169 0.000 0.936 52 K CB -0.217 32.348 32.500 0.109 0.000 1.049 52 K HN 0.432 nan 8.250 nan 0.000 0.471 53 I N 5.313 126.032 120.570 0.248 0.000 2.826 53 I HA -0.156 3.788 4.170 -0.377 0.000 0.295 53 I C 1.121 177.317 176.117 0.133 0.000 1.213 53 I CA 0.723 62.147 61.300 0.207 0.000 1.436 53 I CB 0.511 38.592 38.000 0.135 0.000 1.348 53 I HN 0.668 nan 8.210 nan 0.000 0.570 54 K N 3.897 124.361 120.400 0.106 0.000 2.354 54 K HA 0.132 4.225 4.320 -0.377 0.000 0.194 54 K C 0.152 176.786 176.600 0.056 0.000 1.038 54 K CA 0.221 56.551 56.287 0.071 0.000 1.052 54 K CB 0.371 32.903 32.500 0.053 0.000 0.861 54 K HN 0.810 nan 8.250 nan 0.000 0.535 55 S N -2.421 113.311 115.700 0.053 0.000 2.595 55 S HA 0.292 4.536 4.470 -0.377 0.000 0.270 55 S C 0.771 175.387 174.600 0.027 0.000 1.145 55 S CA -0.563 57.661 58.200 0.040 0.000 0.825 55 S CB 0.936 64.153 63.200 0.029 0.000 1.107 55 S HN 0.039 nan 8.310 nan 0.000 0.461 56 G N 0.504 109.320 108.800 0.027 0.000 2.443 56 G HA2 0.167 3.901 3.960 -0.377 0.000 0.219 56 G HA3 0.167 3.901 3.960 -0.377 0.000 0.219 56 G C 1.399 176.297 174.900 -0.003 0.000 1.131 56 G CA 1.000 46.109 45.100 0.015 0.000 0.775 56 G HN 1.307 nan 8.290 nan 0.000 0.547 57 A N 0.780 123.601 122.820 0.002 0.000 1.877 57 A HA -0.028 4.066 4.320 -0.377 0.000 0.216 57 A C 2.118 179.693 177.584 -0.015 0.000 1.186 57 A CA 1.944 53.979 52.037 -0.004 0.000 0.620 57 A CB -0.519 18.484 19.000 0.004 0.000 0.822 57 A HN 0.434 nan 8.150 nan 0.000 0.443 58 E N -0.168 120.025 120.200 -0.011 0.000 2.070 58 E HA -0.196 3.928 4.350 -0.377 0.000 0.197 58 E C 2.142 178.681 176.600 -0.101 0.000 1.004 58 E CA 1.213 57.601 56.400 -0.020 0.000 0.805 58 E CB -0.246 29.465 29.700 0.019 0.000 0.744 58 E HN 0.543 nan 8.360 nan 0.000 0.451 59 A N 1.212 123.966 122.820 -0.111 0.000 1.930 59 A HA -0.183 3.911 4.320 -0.377 0.000 0.217 59 A C 2.076 179.584 177.584 -0.126 0.000 1.175 59 A CA 1.558 53.492 52.037 -0.171 0.000 0.627 59 A CB -0.426 18.512 19.000 -0.105 0.000 0.815 59 A HN 0.178 nan 8.150 nan 0.000 0.443 60 K N 0.047 120.405 120.400 -0.070 0.000 2.281 60 K HA -0.133 3.960 4.320 -0.377 0.000 0.203 60 K C 1.699 178.270 176.600 -0.049 0.000 1.046 60 K CA 1.364 57.621 56.287 -0.049 0.000 0.938 60 K CB -0.127 32.357 32.500 -0.027 0.000 0.737 60 K HN 0.457 nan 8.250 nan 0.000 0.458 61 K N 0.267 120.633 120.400 -0.057 0.000 2.283 61 K HA -0.018 4.076 4.320 -0.377 0.000 0.202 61 K C 0.326 176.901 176.600 -0.041 0.000 1.048 61 K CA 0.422 56.688 56.287 -0.035 0.000 0.948 61 K CB 0.001 32.492 32.500 -0.017 0.000 0.742 61 K HN 0.160 nan 8.250 nan 0.000 0.458 62 L N 3.184 124.355 121.223 -0.087 0.000 2.371 62 L HA 0.172 4.286 4.340 -0.377 0.000 0.272 62 L C -2.058 174.786 176.870 -0.044 0.000 1.124 62 L CA -2.136 52.660 54.840 -0.075 0.000 0.816 62 L CB 0.284 42.256 42.059 -0.145 0.000 1.129 62 L HN -0.080 nan 8.230 nan 0.000 0.448 63 P HA 0.091 nan 4.420 nan 0.000 0.271 63 P C 0.608 177.898 177.300 -0.018 0.000 1.233 63 P CA 0.462 63.556 63.100 -0.010 0.000 0.764 63 P CB 1.287 32.991 31.700 0.007 0.000 0.825 64 G N 2.140 110.925 108.800 -0.025 0.000 2.253 64 G HA2 -0.169 3.565 3.960 -0.377 0.000 0.209 64 G HA3 -0.169 3.565 3.960 -0.377 0.000 0.209 64 G C -0.260 174.610 174.900 -0.050 0.000 0.997 64 G CA -0.281 44.798 45.100 -0.035 0.000 0.640 64 G HN 0.505 nan 8.290 nan 0.000 0.496 65 V N 2.130 122.015 119.914 -0.048 0.000 2.333 65 V HA 0.713 4.607 4.120 -0.377 0.000 0.274 65 V C 1.099 177.166 176.094 -0.044 0.000 1.028 65 V CA 0.207 62.477 62.300 -0.050 0.000 0.851 65 V CB 0.824 32.612 31.823 -0.059 0.000 1.000 65 V HN 0.662 nan 8.190 nan 0.000 0.456 66 G N 3.127 111.899 108.800 -0.046 0.000 2.606 66 G HA2 0.369 4.102 3.960 -0.377 0.000 0.262 66 G HA3 0.369 4.102 3.960 -0.377 0.000 0.262 66 G C 0.956 175.843 174.900 -0.023 0.000 1.394 66 G CA 0.316 45.394 45.100 -0.036 0.000 1.044 66 G HN 0.512 nan 8.290 nan 0.000 0.553 67 T N 0.715 115.260 114.554 -0.015 0.000 2.674 67 T HA -0.085 4.039 4.350 -0.377 0.000 0.265 67 T C 2.453 177.157 174.700 0.006 0.000 1.039 67 T CA 1.258 63.355 62.100 -0.004 0.000 1.150 67 T CB -0.136 68.732 68.868 -0.001 0.000 0.864 67 T HN 0.257 nan 8.240 nan 0.000 0.427 68 K N 1.240 121.643 120.400 0.004 0.000 2.044 68 K HA 0.008 4.102 4.320 -0.377 0.000 0.210 68 K C 2.230 178.856 176.600 0.043 0.000 1.049 68 K CA 1.227 57.528 56.287 0.023 0.000 0.927 68 K CB -0.862 31.648 32.500 0.016 0.000 0.713 68 K HN 0.404 nan 8.250 nan 0.000 0.443 69 I N 0.894 121.480 120.570 0.027 0.000 2.394 69 I HA -0.210 3.734 4.170 -0.377 0.000 0.251 69 I C 2.396 178.538 176.117 0.041 0.000 1.136 69 I CA 0.832 62.166 61.300 0.057 0.000 1.425 69 I CB -0.355 37.662 38.000 0.029 0.000 1.079 69 I HN 0.056 nan 8.210 nan 0.000 0.425 70 A N 0.699 123.531 122.820 0.020 0.000 1.902 70 A HA -0.212 3.882 4.320 -0.377 0.000 0.217 70 A C 2.192 179.796 177.584 0.033 0.000 1.181 70 A CA 1.561 53.608 52.037 0.017 0.000 0.623 70 A CB -0.494 18.509 19.000 0.005 0.000 0.818 70 A HN 0.420 nan 8.150 nan 0.000 0.443 71 E N -0.175 120.047 120.200 0.036 0.000 2.077 71 E HA -0.179 3.945 4.350 -0.377 0.000 0.193 71 E C 2.040 178.675 176.600 0.059 0.000 0.989 71 E CA 1.296 57.721 56.400 0.042 0.000 0.800 71 E CB -0.140 29.583 29.700 0.038 0.000 0.746 71 E HN 0.574 nan 8.360 nan 0.000 0.452 72 K N 0.511 120.953 120.400 0.070 0.000 2.097 72 K HA -0.084 4.010 4.320 -0.377 0.000 0.205 72 K C 2.123 178.790 176.600 0.113 0.000 1.050 72 K CA 0.873 57.211 56.287 0.086 0.000 0.938 72 K CB -0.054 32.500 32.500 0.089 0.000 0.718 72 K HN 0.134 nan 8.250 nan 0.000 0.442 73 I N 1.353 121.978 120.570 0.093 0.000 2.394 73 I HA -0.263 3.681 4.170 -0.377 0.000 0.251 73 I C 1.723 177.930 176.117 0.151 0.000 1.136 73 I CA 1.084 62.455 61.300 0.120 0.000 1.425 73 I CB -0.194 37.845 38.000 0.065 0.000 1.079 73 I HN 0.177 nan 8.210 nan 0.000 0.425 74 D N 0.485 120.944 120.400 0.098 0.000 2.103 74 D HA -0.205 4.209 4.640 -0.377 0.000 0.199 74 D C 1.991 178.338 176.300 0.077 0.000 0.978 74 D CA 1.123 55.168 54.000 0.076 0.000 0.829 74 D CB -0.090 40.739 40.800 0.048 0.000 0.981 74 D HN 0.384 nan 8.370 nan 0.000 0.464 75 E N -0.272 119.979 120.200 0.087 0.000 2.058 75 E HA -0.198 3.925 4.350 -0.377 0.000 0.194 75 E C 2.051 178.702 176.600 0.086 0.000 0.997 75 E CA 0.681 57.124 56.400 0.072 0.000 0.801 75 E CB -0.169 29.577 29.700 0.077 0.000 0.746 75 E HN 0.159 nan 8.360 nan 0.000 0.450 76 F N 1.077 121.032 119.950 0.007 0.000 2.134 76 F HA -0.140 4.162 4.527 -0.375 0.000 0.299 76 F C 1.916 177.721 175.800 0.009 0.000 1.097 76 F CA 1.278 59.282 58.000 0.007 0.000 1.264 76 F CB -0.125 38.880 39.000 0.009 0.000 1.001 76 F HN 0.005 nan 8.300 nan 0.000 0.479 77 L N -0.417 120.840 121.223 0.057 0.000 2.083 77 L HA -0.182 3.931 4.340 -0.377 0.000 0.209 77 L C 2.696 179.505 176.870 -0.102 0.000 1.083 77 L CA 1.079 55.902 54.840 -0.028 0.000 0.752 77 L CB -1.085 41.016 42.059 0.071 0.000 0.899 77 L HN 0.262 nan 8.230 nan 0.000 0.433 78 A N 0.014 122.793 122.820 -0.068 0.000 1.855 78 A HA -0.161 3.933 4.320 -0.377 0.000 0.213 78 A C 2.394 179.918 177.584 -0.101 0.000 1.195 78 A CA 1.997 53.996 52.037 -0.064 0.000 0.610 78 A CB -0.797 18.186 19.000 -0.028 0.000 0.837 78 A HN 0.455 nan 8.150 nan 0.000 0.444 79 T N -4.997 109.485 114.554 -0.120 0.000 3.051 79 T HA 0.398 4.522 4.350 -0.377 0.000 0.255 79 T C 1.447 176.019 174.700 -0.213 0.000 1.085 79 T CA 1.237 63.262 62.100 -0.125 0.000 1.109 79 T CB 0.212 69.035 68.868 -0.075 0.000 0.921 79 T HN 1.778 nan 8.240 nan 0.000 0.488 80 G N 1.966 110.518 108.800 -0.413 0.000 2.157 80 G HA2 -0.202 3.531 3.960 -0.377 0.000 0.239 80 G HA3 -0.202 3.531 3.960 -0.377 0.000 0.239 80 G C -0.084 174.495 174.900 -0.536 0.000 0.982 80 G CA 0.438 45.137 45.100 -0.668 0.000 0.650 80 G HN 1.013 nan 8.290 nan 0.000 0.527 81 K N -1.817 118.444 120.400 -0.231 0.000 2.507 81 K HA 0.846 4.939 4.320 -0.377 0.000 0.284 81 K C -1.805 174.895 176.600 0.166 0.000 1.038 81 K CA -1.356 54.981 56.287 0.083 0.000 0.903 81 K CB 1.472 33.989 32.500 0.028 0.000 1.531 81 K HN 0.457 nan 8.250 nan 0.000 0.430 82 L N 1.711 123.026 121.223 0.153 0.000 2.376 82 L HA 0.467 4.581 4.340 -0.377 0.000 0.275 82 L C 0.875 177.763 176.870 0.030 0.000 0.987 82 L CA -0.321 54.576 54.840 0.095 0.000 0.828 82 L CB 1.728 43.835 42.059 0.079 0.000 1.249 82 L HN 0.752 nan 8.230 nan 0.000 0.409 83 R N 2.026 122.536 120.500 0.015 0.000 2.091 83 R HA -0.177 3.937 4.340 -0.377 0.000 0.238 83 R C 1.699 177.980 176.300 -0.032 0.000 1.136 83 R CA 1.867 57.964 56.100 -0.005 0.000 0.959 83 R CB -0.074 30.225 30.300 -0.003 0.000 0.856 83 R HN 0.586 nan 8.270 nan 0.000 0.437 84 K N 0.988 121.362 120.400 -0.043 0.000 2.063 84 K HA -0.159 3.935 4.320 -0.377 0.000 0.208 84 K C 1.901 178.409 176.600 -0.154 0.000 1.048 84 K CA 1.337 57.566 56.287 -0.096 0.000 0.928 84 K CB -0.024 32.419 32.500 -0.094 0.000 0.713 84 K HN 0.162 nan 8.250 nan 0.000 0.442 85 L N 0.504 121.656 121.223 -0.118 0.000 2.179 85 L HA -0.073 4.040 4.340 -0.377 0.000 0.208 85 L C 2.439 179.264 176.870 -0.076 0.000 1.096 85 L CA 0.602 55.366 54.840 -0.127 0.000 0.779 85 L CB -0.288 41.721 42.059 -0.082 0.000 0.922 85 L HN 0.211 nan 8.230 nan 0.000 0.443 86 E N 0.583 120.757 120.200 -0.042 0.000 2.085 86 E HA -0.294 3.830 4.350 -0.377 0.000 0.194 86 E C 2.056 178.637 176.600 -0.032 0.000 0.994 86 E CA 1.364 57.750 56.400 -0.023 0.000 0.801 86 E CB -0.011 29.682 29.700 -0.011 0.000 0.743 86 E HN 0.390 nan 8.360 nan 0.000 0.453 87 K N 0.766 121.136 120.400 -0.049 0.000 2.057 87 K HA -0.084 4.010 4.320 -0.377 0.000 0.206 87 K C 2.280 178.847 176.600 -0.055 0.000 1.050 87 K CA 0.771 57.030 56.287 -0.046 0.000 0.935 87 K CB -0.106 32.363 32.500 -0.052 0.000 0.715 87 K HN 0.012 nan 8.250 nan 0.000 0.439 88 I N 1.052 121.554 120.570 -0.113 0.000 2.208 88 I HA -0.301 3.643 4.170 -0.377 0.000 0.245 88 I C 2.460 178.566 176.117 -0.017 0.000 1.097 88 I CA 1.300 62.532 61.300 -0.113 0.000 1.363 88 I CB -0.214 37.604 38.000 -0.303 0.000 1.051 88 I HN 0.202 nan 8.210 nan 0.000 0.413 89 R N 0.368 120.856 120.500 -0.020 0.000 2.096 89 R HA -0.180 3.934 4.340 -0.377 0.000 0.235 89 R C 2.078 178.387 176.300 0.014 0.000 1.127 89 R CA 1.204 57.310 56.100 0.010 0.000 0.968 89 R CB -0.286 30.018 30.300 0.006 0.000 0.861 89 R HN 0.520 nan 8.270 nan 0.000 0.440 90 Q N 0.329 120.132 119.800 0.004 0.000 2.472 90 Q HA -0.054 4.060 4.340 -0.377 0.000 0.208 90 Q C -0.323 175.686 176.000 0.015 0.000 0.958 90 Q CA 0.250 56.056 55.803 0.007 0.000 0.932 90 Q CB 0.157 28.895 28.738 0.001 0.000 1.007 90 Q HN 0.164 nan 8.270 nan 0.000 0.508 91 D N 0.805 121.220 120.400 0.025 0.000 2.339 91 D HA -0.007 4.406 4.640 -0.377 0.000 0.241 91 D C 0.371 176.700 176.300 0.049 0.000 1.183 91 D CA -0.127 53.897 54.000 0.040 0.000 0.859 91 D CB 0.745 41.580 40.800 0.058 0.000 1.067 91 D HN -0.060 nan 8.370 nan 0.000 0.484 92 D N 2.242 122.664 120.400 0.037 0.000 2.127 92 D HA -0.196 4.218 4.640 -0.377 0.000 0.190 92 D C 1.554 177.885 176.300 0.051 0.000 1.000 92 D CA 1.494 55.515 54.000 0.034 0.000 0.839 92 D CB -0.136 40.678 40.800 0.023 0.000 0.955 92 D HN 0.465 nan 8.370 nan 0.000 0.446 93 T N 0.908 115.495 114.554 0.055 0.000 2.607 93 T HA -0.141 3.983 4.350 -0.377 0.000 0.267 93 T C 2.287 177.037 174.700 0.083 0.000 1.049 93 T CA 1.829 63.967 62.100 0.062 0.000 1.162 93 T CB -0.424 68.477 68.868 0.056 0.000 0.863 93 T HN 0.049 nan 8.240 nan 0.000 0.424 94 S N 1.316 117.082 115.700 0.110 0.000 2.365 94 S HA -0.138 4.105 4.470 -0.377 0.000 0.225 94 S C 2.515 177.202 174.600 0.145 0.000 1.039 94 S CA 1.395 59.690 58.200 0.158 0.000 1.033 94 S CB -0.521 62.834 63.200 0.258 0.000 0.887 94 S HN 0.435 nan 8.310 nan 0.000 0.447 95 S N 1.401 117.173 115.700 0.120 0.000 2.368 95 S HA -0.073 4.171 4.470 -0.377 0.000 0.225 95 S C 2.247 176.930 174.600 0.138 0.000 1.030 95 S CA 1.243 59.511 58.200 0.114 0.000 0.999 95 S CB -0.379 62.863 63.200 0.069 0.000 0.844 95 S HN 0.497 nan 8.310 nan 0.000 0.459 96 S N 1.527 117.296 115.700 0.116 0.000 2.356 96 S HA 0.032 4.276 4.470 -0.377 0.000 0.223 96 S C 1.821 176.526 174.600 0.174 0.000 1.032 96 S CA 0.990 59.278 58.200 0.146 0.000 1.005 96 S CB -0.405 62.855 63.200 0.099 0.000 0.867 96 S HN 0.407 nan 8.310 nan 0.000 0.449 97 I N 2.040 122.680 120.570 0.118 0.000 2.226 97 I HA -0.207 3.736 4.170 -0.377 0.000 0.245 97 I C 2.298 178.462 176.117 0.079 0.000 1.100 97 I CA 0.940 62.289 61.300 0.081 0.000 1.374 97 I CB -0.492 37.530 38.000 0.037 0.000 1.057 97 I HN 0.257 nan 8.210 nan 0.000 0.413 98 N N 0.781 119.547 118.700 0.110 0.000 2.120 98 N HA -0.218 4.296 4.740 -0.377 0.000 0.188 98 N C 1.788 177.379 175.510 0.134 0.000 1.024 98 N CA 1.423 54.540 53.050 0.112 0.000 0.852 98 N CB -0.404 38.172 38.487 0.150 0.000 1.003 98 N HN 0.263 nan 8.380 nan 0.000 0.424 99 F N 1.905 121.886 119.950 0.052 0.000 2.075 99 F HA -0.057 4.244 4.527 -0.377 0.000 0.297 99 F C 2.177 177.999 175.800 0.035 0.000 1.113 99 F CA 1.112 59.142 58.000 0.051 0.000 1.218 99 F CB -0.639 38.373 39.000 0.019 0.000 0.984 99 F HN -0.062 nan 8.300 nan 0.000 0.472 100 L N 0.192 121.306 121.223 -0.183 0.000 2.129 100 L HA -0.248 3.866 4.340 -0.377 0.000 0.212 100 L C 2.442 179.191 176.870 -0.203 0.000 1.087 100 L CA 1.866 56.544 54.840 -0.271 0.000 0.757 100 L CB -1.397 40.663 42.059 0.000 0.000 0.896 100 L HN 0.398 nan 8.230 nan 0.000 0.434 101 T N -3.263 111.229 114.554 -0.105 0.000 3.098 101 T HA -0.138 3.986 4.350 -0.377 0.000 0.266 101 T C 1.760 176.428 174.700 -0.053 0.000 1.145 101 T CA 0.539 62.601 62.100 -0.063 0.000 1.092 101 T CB -0.271 68.572 68.868 -0.043 0.000 0.908 101 T HN 0.328 nan 8.240 nan 0.000 0.526 102 R N 0.506 120.948 120.500 -0.096 0.000 2.276 102 R HA 0.206 4.320 4.340 -0.377 0.000 0.203 102 R C 0.064 176.445 176.300 0.134 0.000 1.017 102 R CA -0.001 56.116 56.100 0.028 0.000 1.010 102 R CB -0.023 30.328 30.300 0.084 0.000 0.900 102 R HN 0.319 nan 8.270 nan 0.000 0.469 103 V N 1.324 121.249 119.914 0.018 0.000 2.461 103 V HA 0.029 3.923 4.120 -0.377 0.000 0.275 103 V C 0.517 176.668 176.094 0.096 0.000 1.047 103 V CA -0.356 62.003 62.300 0.098 0.000 0.955 103 V CB 1.548 33.330 31.823 -0.068 0.000 0.988 103 V HN 0.110 nan 8.190 nan 0.000 0.471 104 S N 3.981 119.802 115.700 0.203 0.000 2.537 104 S HA 0.403 4.647 4.470 -0.377 0.000 0.286 104 S C 1.291 175.896 174.600 0.008 0.000 1.299 104 S CA 0.821 59.147 58.200 0.209 0.000 1.067 104 S CB 0.006 63.472 63.200 0.443 0.000 0.864 104 S HN 1.667 nan 8.310 nan 0.000 0.494 105 G N 4.047 112.633 108.800 -0.356 0.000 2.254 105 G HA2 -0.194 3.539 3.960 -0.377 0.000 0.225 105 G HA3 -0.194 3.539 3.960 -0.377 0.000 0.225 105 G C 0.105 174.855 174.900 -0.251 0.000 1.003 105 G CA 0.028 44.702 45.100 -0.710 0.000 0.622 105 G HN 0.721 nan 8.290 nan 0.000 0.507 106 I N 2.243 122.749 120.570 -0.107 0.000 2.312 106 I HA 0.580 4.523 4.170 -0.377 0.000 0.290 106 I C 1.086 177.171 176.117 -0.053 0.000 1.008 106 I CA -0.134 61.152 61.300 -0.023 0.000 1.226 106 I CB 1.381 39.411 38.000 0.050 0.000 1.371 106 I HN 0.208 nan 8.210 nan 0.000 0.468 107 G N 6.048 114.806 108.800 -0.070 0.000 2.753 107 G HA2 0.425 4.159 3.960 -0.377 0.000 0.285 107 G HA3 0.425 4.159 3.960 -0.377 0.000 0.285 107 G C -2.213 172.637 174.900 -0.082 0.000 1.344 107 G CA -1.125 43.925 45.100 -0.083 0.000 1.050 107 G HN 0.310 nan 8.290 nan 0.000 0.532 108 P HA -0.125 nan 4.420 nan 0.000 0.216 108 P C 2.211 179.451 177.300 -0.100 0.000 1.153 108 P CA 1.896 64.936 63.100 -0.101 0.000 0.858 108 P CB 0.225 31.850 31.700 -0.125 0.000 0.789 109 S N -0.930 114.704 115.700 -0.110 0.000 2.338 109 S HA -0.148 4.095 4.470 -0.377 0.000 0.218 109 S C 2.016 176.513 174.600 -0.171 0.000 1.032 109 S CA 1.449 59.575 58.200 -0.123 0.000 0.999 109 S CB -1.119 62.011 63.200 -0.116 0.000 0.905 109 S HN 0.066 nan 8.310 nan 0.000 0.439 110 A N 1.276 123.977 122.820 -0.199 0.000 1.972 110 A HA 0.200 4.294 4.320 -0.377 0.000 0.219 110 A C 2.405 179.803 177.584 -0.311 0.000 1.169 110 A CA 1.856 53.677 52.037 -0.361 0.000 0.635 110 A CB -1.272 17.566 19.000 -0.269 0.000 0.810 110 A HN 0.733 nan 8.150 nan 0.000 0.446 111 A N -0.142 122.631 122.820 -0.077 0.000 1.858 111 A HA -0.179 3.915 4.320 -0.377 0.000 0.216 111 A C 2.261 179.857 177.584 0.022 0.000 1.190 111 A CA 1.773 53.840 52.037 0.051 0.000 0.617 111 A CB -0.521 18.492 19.000 0.022 0.000 0.827 111 A HN 0.543 nan 8.150 nan 0.000 0.443 112 R N -0.409 120.065 120.500 -0.044 0.000 2.120 112 R HA -0.182 3.932 4.340 -0.377 0.000 0.234 112 R C 2.153 178.419 176.300 -0.056 0.000 1.123 112 R CA 1.900 57.977 56.100 -0.037 0.000 0.975 112 R CB -0.166 30.100 30.300 -0.057 0.000 0.866 112 R HN 0.410 nan 8.270 nan 0.000 0.446 113 K N -0.034 120.277 120.400 -0.148 0.000 2.026 113 K HA -0.119 3.975 4.320 -0.377 0.000 0.208 113 K C 1.642 178.166 176.600 -0.126 0.000 1.048 113 K CA 1.666 57.832 56.287 -0.201 0.000 0.929 113 K CB -0.344 31.932 32.500 -0.374 0.000 0.713 113 K HN 0.081 nan 8.250 nan 0.000 0.439 114 F N 0.251 120.188 119.950 -0.022 0.000 2.146 114 F HA -0.092 4.209 4.527 -0.378 0.000 0.298 114 F C 2.242 178.036 175.800 -0.009 0.000 1.096 114 F CA 0.806 58.795 58.000 -0.018 0.000 1.275 114 F CB -0.889 38.096 39.000 -0.024 0.000 1.008 114 F HN -0.172 nan 8.300 nan 0.000 0.480 115 V N 0.088 120.112 119.914 0.184 0.000 2.469 115 V HA -0.273 3.621 4.120 -0.377 0.000 0.251 115 V C 1.871 178.008 176.094 0.071 0.000 1.064 115 V CA 1.969 64.335 62.300 0.109 0.000 1.066 115 V CB -0.597 31.275 31.823 0.082 0.000 0.667 115 V HN 0.240 nan 8.190 nan 0.000 0.461 116 D N -0.052 120.378 120.400 0.051 0.000 2.219 116 D HA -0.121 4.293 4.640 -0.377 0.000 0.205 116 D C 2.039 178.363 176.300 0.039 0.000 0.970 116 D CA 0.929 54.947 54.000 0.029 0.000 0.851 116 D CB -0.089 40.714 40.800 0.004 0.000 0.943 116 D HN 0.568 nan 8.370 nan 0.000 0.488 117 E N -0.582 119.658 120.200 0.066 0.000 2.489 117 E HA 0.194 4.318 4.350 -0.377 0.000 0.193 117 E C 1.206 177.842 176.600 0.059 0.000 1.057 117 E CA 0.332 56.773 56.400 0.069 0.000 0.866 117 E CB 0.494 30.261 29.700 0.111 0.000 0.916 117 E HN 0.269 nan 8.360 nan 0.000 0.500 118 G N 1.619 110.453 108.800 0.057 0.000 2.195 118 G HA2 -0.273 3.461 3.960 -0.377 0.000 0.246 118 G HA3 -0.273 3.461 3.960 -0.377 0.000 0.246 118 G C 0.326 175.246 174.900 0.033 0.000 0.984 118 G CA -0.240 44.883 45.100 0.038 0.000 0.633 118 G HN 0.238 nan 8.290 nan 0.000 0.525 119 I N 1.762 122.364 120.570 0.053 0.000 2.311 119 I HA 0.268 4.211 4.170 -0.377 0.000 0.297 119 I C 1.283 177.423 176.117 0.038 0.000 1.131 119 I CA 0.499 61.806 61.300 0.013 0.000 1.289 119 I CB 0.505 38.488 38.000 -0.029 0.000 1.446 119 I HN 0.374 nan 8.210 nan 0.000 0.524 120 K N 2.814 123.229 120.400 0.026 0.000 2.517 120 K HA 0.213 4.307 4.320 -0.377 0.000 0.210 120 K C 0.172 176.811 176.600 0.066 0.000 1.166 120 K CA -0.284 56.041 56.287 0.063 0.000 1.030 120 K CB 0.629 33.162 32.500 0.055 0.000 0.974 120 K HN 0.509 nan 8.250 nan 0.000 0.585 121 T N -2.347 112.216 114.554 0.015 0.000 2.907 121 T HA 0.309 4.433 4.350 -0.377 0.000 0.290 121 T C 0.683 175.394 174.700 0.019 0.000 1.066 121 T CA -0.964 61.120 62.100 -0.027 0.000 1.012 121 T CB 1.642 70.453 68.868 -0.094 0.000 1.184 121 T HN -0.017 nan 8.240 nan 0.000 0.522 122 L N 0.702 121.932 121.223 0.011 0.000 2.083 122 L HA 0.096 4.209 4.340 -0.377 0.000 0.209 122 L C 2.612 179.434 176.870 -0.080 0.000 1.083 122 L CA 2.075 56.898 54.840 -0.028 0.000 0.752 122 L CB -0.936 41.092 42.059 -0.052 0.000 0.899 122 L HN 0.977 nan 8.230 nan 0.000 0.433 123 E N -0.845 119.311 120.200 -0.073 0.000 2.077 123 E HA -0.241 3.883 4.350 -0.377 0.000 0.193 123 E C 1.675 178.229 176.600 -0.077 0.000 0.989 123 E CA 1.457 57.815 56.400 -0.070 0.000 0.800 123 E CB -0.001 29.662 29.700 -0.061 0.000 0.746 123 E HN 0.541 nan 8.360 nan 0.000 0.452 124 D N 0.511 120.866 120.400 -0.076 0.000 2.117 124 D HA -0.173 4.241 4.640 -0.377 0.000 0.197 124 D C 2.150 178.372 176.300 -0.130 0.000 0.987 124 D CA 0.825 54.773 54.000 -0.085 0.000 0.829 124 D CB -0.222 40.535 40.800 -0.070 0.000 0.961 124 D HN 0.278 nan 8.370 nan 0.000 0.460 125 L N 0.419 121.544 121.223 -0.162 0.000 2.017 125 L HA -0.144 3.970 4.340 -0.377 0.000 0.208 125 L C 2.662 179.421 176.870 -0.185 0.000 1.073 125 L CA 1.152 55.851 54.840 -0.235 0.000 0.745 125 L CB -0.227 41.679 42.059 -0.255 0.000 0.894 125 L HN -0.068 nan 8.230 nan 0.000 0.432 126 R N 0.447 120.863 120.500 -0.140 0.000 2.096 126 R HA -0.172 3.942 4.340 -0.377 0.000 0.235 126 R C 2.260 178.503 176.300 -0.095 0.000 1.127 126 R CA 1.551 57.582 56.100 -0.114 0.000 0.968 126 R CB -0.216 30.027 30.300 -0.094 0.000 0.861 126 R HN 0.460 nan 8.270 nan 0.000 0.440 127 K N -0.396 119.952 120.400 -0.088 0.000 2.296 127 K HA 0.006 4.100 4.320 -0.377 0.000 0.200 127 K C 0.691 177.250 176.600 -0.069 0.000 1.048 127 K CA 0.997 57.243 56.287 -0.068 0.000 0.966 127 K CB 0.228 32.694 32.500 -0.057 0.000 0.754 127 K HN 0.054 nan 8.250 nan 0.000 0.466 128 N N 1.825 120.468 118.700 -0.096 0.000 2.328 128 N HA -0.012 4.502 4.740 -0.377 0.000 0.247 128 N C 0.488 175.935 175.510 -0.105 0.000 1.165 128 N CA 0.058 53.052 53.050 -0.093 0.000 0.873 128 N CB 0.884 39.301 38.487 -0.116 0.000 1.125 128 N HN 0.404 nan 8.380 nan 0.000 0.513 129 E N 1.746 121.888 120.200 -0.097 0.000 2.187 129 E HA -0.229 3.895 4.350 -0.377 0.000 0.199 129 E C 0.944 177.515 176.600 -0.049 0.000 1.004 129 E CA 1.572 57.919 56.400 -0.088 0.000 0.813 129 E CB 0.190 29.843 29.700 -0.077 0.000 0.736 129 E HN 0.370 nan 8.360 nan 0.000 0.468 130 D N 0.295 120.677 120.400 -0.029 0.000 2.263 130 D HA -0.190 4.224 4.640 -0.377 0.000 0.208 130 D C 1.099 177.412 176.300 0.022 0.000 0.971 130 D CA 0.830 54.830 54.000 -0.001 0.000 0.867 130 D CB -0.219 40.582 40.800 0.001 0.000 0.929 130 D HN 0.232 nan 8.370 nan 0.000 0.492 131 K N 0.038 120.451 120.400 0.022 0.000 2.458 131 K HA 0.221 4.315 4.320 -0.377 0.000 0.194 131 K C 0.415 177.107 176.600 0.153 0.000 1.024 131 K CA -0.043 56.302 56.287 0.096 0.000 1.108 131 K CB 0.528 33.111 32.500 0.138 0.000 0.846 131 K HN 0.201 nan 8.250 nan 0.000 0.518 132 L N 1.925 123.191 121.223 0.072 0.000 2.331 132 L HA 0.234 4.348 4.340 -0.377 0.000 0.275 132 L C 0.161 177.086 176.870 0.091 0.000 1.022 132 L CA -1.235 53.662 54.840 0.094 0.000 0.812 132 L CB 1.077 43.133 42.059 -0.005 0.000 1.257 132 L HN 0.108 nan 8.230 nan 0.000 0.435 133 N N -0.959 117.807 118.700 0.110 0.000 2.364 133 N HA -0.009 4.505 4.740 -0.377 0.000 0.264 133 N C 0.788 176.382 175.510 0.140 0.000 1.263 133 N CA -0.249 52.871 53.050 0.118 0.000 0.959 133 N CB 0.203 38.758 38.487 0.113 0.000 1.204 133 N HN 0.580 nan 8.380 nan 0.000 0.550 134 H N -1.314 117.805 119.070 0.081 0.000 2.289 134 H HA -0.211 4.118 4.556 -0.377 0.000 0.296 134 H C 1.925 177.332 175.328 0.132 0.000 1.091 134 H CA 2.545 58.643 56.048 0.083 0.000 1.274 134 H CB -0.577 29.227 29.762 0.070 0.000 1.364 134 H HN 0.806 nan 8.280 nan 0.000 0.490 135 H N -0.417 118.654 119.070 0.002 0.000 2.290 135 H HA -0.167 4.162 4.556 -0.378 0.000 0.298 135 H C 2.303 177.608 175.328 -0.038 0.000 1.087 135 H CA 1.682 57.709 56.048 -0.036 0.000 1.291 135 H CB 0.150 29.937 29.762 0.042 0.000 1.369 135 H HN 0.528 nan 8.280 nan 0.000 0.492 136 Q N -0.004 119.883 119.800 0.145 0.000 2.135 136 Q HA -0.194 3.920 4.340 -0.377 0.000 0.204 136 Q C 2.511 178.517 176.000 0.010 0.000 0.981 136 Q CA 1.416 57.253 55.803 0.058 0.000 0.856 136 Q CB -0.104 28.662 28.738 0.046 0.000 0.902 136 Q HN 0.429 nan 8.270 nan 0.000 0.425 137 R N 0.441 120.924 120.500 -0.028 0.000 2.081 137 R HA -0.147 3.967 4.340 -0.377 0.000 0.235 137 R C 1.972 178.184 176.300 -0.147 0.000 1.131 137 R CA 1.185 57.229 56.100 -0.094 0.000 0.960 137 R CB 0.026 30.274 30.300 -0.087 0.000 0.856 137 R HN 0.191 nan 8.270 nan 0.000 0.436 138 I N 0.124 120.602 120.570 -0.153 0.000 2.353 138 I HA -0.062 3.882 4.170 -0.377 0.000 0.248 138 I C 2.418 178.511 176.117 -0.040 0.000 1.119 138 I CA 1.423 62.643 61.300 -0.134 0.000 1.417 138 I CB -1.648 36.304 38.000 -0.081 0.000 1.078 138 I HN 0.361 nan 8.210 nan 0.000 0.421 139 G N 1.204 110.068 108.800 0.106 0.000 2.442 139 G HA2 -0.252 3.481 3.960 -0.377 0.000 0.219 139 G HA3 -0.252 3.481 3.960 -0.377 0.000 0.219 139 G C 1.746 176.655 174.900 0.015 0.000 1.141 139 G CA 0.667 45.870 45.100 0.172 0.000 0.763 139 G HN 0.326 nan 8.290 nan 0.000 0.554 140 L N 0.764 121.956 121.223 -0.052 0.000 2.056 140 L HA 0.131 4.245 4.340 -0.377 0.000 0.207 140 L C 2.625 179.398 176.870 -0.162 0.000 1.078 140 L CA 2.411 57.194 54.840 -0.095 0.000 0.749 140 L CB -0.617 41.356 42.059 -0.144 0.000 0.901 140 L HN 0.249 nan 8.230 nan 0.000 0.433 141 K N -1.238 118.977 120.400 -0.309 0.000 2.074 141 K HA -0.234 3.859 4.320 -0.377 0.000 0.209 141 K C 0.847 177.052 176.600 -0.658 0.000 1.048 141 K CA 2.020 57.984 56.287 -0.539 0.000 0.926 141 K CB -0.241 31.780 32.500 -0.797 0.000 0.713 141 K HN 0.437 nan 8.250 nan 0.000 0.444 142 Y N -0.468 119.565 120.300 -0.444 0.000 2.658 142 Y HA 0.118 4.442 4.550 -0.376 0.000 0.276 142 Y C 0.956 176.477 175.900 -0.632 0.000 1.167 142 Y CA -0.938 56.753 58.100 -0.682 0.000 1.230 142 Y CB -0.344 37.339 38.460 -1.296 0.000 1.144 142 Y HN 0.060 nan 8.280 nan 0.000 0.529 143 F N 1.105 120.872 119.950 -0.304 0.000 2.063 143 F HA -0.249 4.053 4.527 -0.376 0.000 0.298 143 F C 2.188 177.967 175.800 -0.035 0.000 1.105 143 F CA 2.178 60.094 58.000 -0.140 0.000 1.215 143 F CB -0.611 38.340 39.000 -0.082 0.000 0.972 143 F HN 0.171 nan 8.300 nan 0.000 0.483 144 G N -0.430 108.311 108.800 -0.098 0.000 2.433 144 G HA2 -0.283 3.450 3.960 -0.377 0.000 0.216 144 G HA3 -0.283 3.450 3.960 -0.377 0.000 0.216 144 G C 1.375 176.220 174.900 -0.093 0.000 1.186 144 G CA 1.019 46.044 45.100 -0.126 0.000 0.779 144 G HN 0.363 nan 8.290 nan 0.000 0.543 145 D N 0.520 120.916 120.400 -0.006 0.000 2.116 145 D HA -0.097 4.316 4.640 -0.377 0.000 0.193 145 D C 2.129 178.552 176.300 0.205 0.000 0.998 145 D CA 0.604 54.664 54.000 0.100 0.000 0.836 145 D CB -0.411 40.488 40.800 0.164 0.000 0.951 145 D HN 0.234 nan 8.370 nan 0.000 0.449 146 F N 1.287 121.212 119.950 -0.041 0.000 2.494 146 F HA -0.044 4.258 4.527 -0.374 0.000 0.298 146 F C 2.177 177.905 175.800 -0.121 0.000 1.106 146 F CA 0.447 58.407 58.000 -0.067 0.000 1.452 146 F CB -0.463 38.514 39.000 -0.038 0.000 1.085 146 F HN 0.033 nan 8.300 nan 0.000 0.569 147 E N 0.330 120.523 120.200 -0.011 0.000 2.318 147 E HA -0.036 4.087 4.350 -0.377 0.000 0.193 147 E C 0.663 177.251 176.600 -0.019 0.000 0.998 147 E CA 0.241 56.589 56.400 -0.088 0.000 0.859 147 E CB 0.151 29.715 29.700 -0.227 0.000 0.812 147 E HN 0.357 nan 8.360 nan 0.000 0.492 148 K N 1.566 121.974 120.400 0.015 0.000 2.202 148 K HA 0.199 4.293 4.320 -0.377 0.000 0.264 148 K C 0.530 177.146 176.600 0.028 0.000 1.010 148 K CA -0.390 55.913 56.287 0.027 0.000 0.940 148 K CB 0.958 33.486 32.500 0.046 0.000 0.983 148 K HN -0.176 nan 8.250 nan 0.000 0.475 149 R N 1.433 121.948 120.500 0.024 0.000 2.543 149 R HA 0.367 4.481 4.340 -0.377 0.000 0.268 149 R C 0.246 176.562 176.300 0.026 0.000 1.067 149 R CA -0.501 55.611 56.100 0.019 0.000 1.142 149 R CB 0.341 30.652 30.300 0.019 0.000 1.110 149 R HN 0.553 nan 8.270 nan 0.000 0.549 150 I N 3.151 123.731 120.570 0.018 0.000 2.328 150 I HA 0.238 4.181 4.170 -0.377 0.000 0.287 150 I C -2.096 174.041 176.117 0.033 0.000 1.012 150 I CA -2.329 58.982 61.300 0.020 0.000 1.195 150 I CB 1.754 39.751 38.000 -0.005 0.000 1.350 150 I HN 0.106 nan 8.210 nan 0.000 0.464 151 P HA 0.084 nan 4.420 nan 0.000 0.269 151 P C 0.577 177.913 177.300 0.060 0.000 1.209 151 P CA -0.245 62.885 63.100 0.049 0.000 0.776 151 P CB 0.690 32.424 31.700 0.056 0.000 0.876 152 R N 2.576 123.120 120.500 0.075 0.000 2.127 152 R HA -0.228 3.886 4.340 -0.377 0.000 0.238 152 R C 1.847 178.220 176.300 0.121 0.000 1.134 152 R CA 1.749 57.926 56.100 0.129 0.000 0.975 152 R CB -0.201 30.155 30.300 0.093 0.000 0.865 152 R HN 0.546 nan 8.270 nan 0.000 0.447 153 E N 0.293 120.537 120.200 0.073 0.000 2.110 153 E HA -0.213 3.911 4.350 -0.377 0.000 0.193 153 E C 1.449 178.064 176.600 0.025 0.000 0.988 153 E CA 1.405 57.838 56.400 0.056 0.000 0.804 153 E CB 0.126 29.856 29.700 0.050 0.000 0.745 153 E HN 0.464 nan 8.360 nan 0.000 0.458 154 E N -0.460 119.744 120.200 0.007 0.000 2.152 154 E HA -0.135 3.988 4.350 -0.377 0.000 0.192 154 E C 2.072 178.619 176.600 -0.087 0.000 0.983 154 E CA 0.663 57.020 56.400 -0.072 0.000 0.818 154 E CB 0.054 29.703 29.700 -0.084 0.000 0.758 154 E HN 0.326 nan 8.360 nan 0.000 0.467 155 M N 0.394 119.968 119.600 -0.042 0.000 2.117 155 M HA -0.148 4.105 4.480 -0.377 0.000 0.262 155 M C 2.319 178.498 176.300 -0.202 0.000 1.065 155 M CA 1.329 56.551 55.300 -0.130 0.000 1.114 155 M CB -0.774 31.808 32.600 -0.031 0.000 1.361 155 M HN 0.183 nan 8.290 nan 0.000 0.408 156 L N -0.517 120.687 121.223 -0.032 0.000 2.083 156 L HA -0.251 3.863 4.340 -0.377 0.000 0.209 156 L C 2.609 179.430 176.870 -0.082 0.000 1.083 156 L CA 1.262 56.096 54.840 -0.010 0.000 0.752 156 L CB -0.613 41.494 42.059 0.081 0.000 0.899 156 L HN 0.402 nan 8.230 nan 0.000 0.433 157 Q N -0.572 119.174 119.800 -0.091 0.000 2.050 157 Q HA -0.212 3.902 4.340 -0.377 0.000 0.202 157 Q C 2.338 178.234 176.000 -0.174 0.000 0.980 157 Q CA 1.642 57.374 55.803 -0.118 0.000 0.840 157 Q CB -0.110 28.549 28.738 -0.133 0.000 0.898 157 Q HN 0.505 nan 8.270 nan 0.000 0.424 158 M N 0.066 119.562 119.600 -0.174 0.000 2.159 158 M HA -0.234 4.020 4.480 -0.377 0.000 0.263 158 M C 2.300 178.432 176.300 -0.279 0.000 1.063 158 M CA 1.480 56.667 55.300 -0.188 0.000 1.110 158 M CB -0.237 32.352 32.600 -0.019 0.000 1.374 158 M HN 0.211 nan 8.290 nan 0.000 0.411 159 Q N 0.673 120.316 119.800 -0.262 0.000 2.061 159 Q HA -0.271 3.843 4.340 -0.377 0.000 0.204 159 Q C 1.579 177.461 176.000 -0.196 0.000 0.984 159 Q CA 2.248 57.900 55.803 -0.252 0.000 0.846 159 Q CB -0.108 28.465 28.738 -0.276 0.000 0.902 159 Q HN 0.471 nan 8.270 nan 0.000 0.421 160 D N -0.194 120.104 120.400 -0.171 0.000 2.117 160 D HA -0.161 4.252 4.640 -0.377 0.000 0.197 160 D C 1.793 177.977 176.300 -0.193 0.000 0.987 160 D CA 1.466 55.381 54.000 -0.141 0.000 0.829 160 D CB -0.128 40.607 40.800 -0.108 0.000 0.961 160 D HN 0.398 nan 8.370 nan 0.000 0.460 161 I N -0.397 119.997 120.570 -0.294 0.000 2.142 161 I HA -0.236 3.707 4.170 -0.377 0.000 0.240 161 I C 2.387 178.262 176.117 -0.403 0.000 1.078 161 I CA 0.643 61.701 61.300 -0.403 0.000 1.343 161 I CB -0.251 37.323 38.000 -0.710 0.000 1.046 161 I HN 0.007 nan 8.210 nan 0.000 0.405 162 V N 0.650 120.307 119.914 -0.429 0.000 2.307 162 V HA -0.260 3.634 4.120 -0.377 0.000 0.245 162 V C 2.386 178.373 176.094 -0.178 0.000 1.045 162 V CA 1.549 63.673 62.300 -0.292 0.000 1.024 162 V CB -0.503 31.197 31.823 -0.205 0.000 0.651 162 V HN 0.272 nan 8.190 nan 0.000 0.449 163 L N 0.359 121.496 121.223 -0.143 0.000 2.046 163 L HA -0.120 3.994 4.340 -0.377 0.000 0.208 163 L C 2.240 179.064 176.870 -0.076 0.000 1.077 163 L CA 1.754 56.544 54.840 -0.085 0.000 0.747 163 L CB -1.088 40.936 42.059 -0.059 0.000 0.896 163 L HN 0.341 nan 8.230 nan 0.000 0.432 164 N N -0.665 117.976 118.700 -0.098 0.000 2.270 164 N HA -0.134 4.380 4.740 -0.377 0.000 0.181 164 N C 1.635 177.098 175.510 -0.077 0.000 1.016 164 N CA 0.812 53.815 53.050 -0.078 0.000 0.870 164 N CB 0.107 38.543 38.487 -0.085 0.000 0.979 164 N HN 0.366 nan 8.380 nan 0.000 0.431 165 E N 0.643 120.775 120.200 -0.114 0.000 2.158 165 E HA -0.014 4.110 4.350 -0.377 0.000 0.191 165 E C 2.132 178.683 176.600 -0.082 0.000 0.982 165 E CA 0.261 56.600 56.400 -0.103 0.000 0.823 165 E CB -0.142 29.474 29.700 -0.141 0.000 0.766 165 E HN 0.099 nan 8.360 nan 0.000 0.468 166 V N 1.639 121.494 119.914 -0.097 0.000 2.379 166 V HA -0.203 3.691 4.120 -0.377 0.000 0.245 166 V C 2.525 178.642 176.094 0.038 0.000 1.044 166 V CA 1.631 63.869 62.300 -0.103 0.000 1.036 166 V CB -0.356 31.373 31.823 -0.157 0.000 0.664 166 V HN 0.208 nan 8.190 nan 0.000 0.453 167 K N 0.340 120.757 120.400 0.029 0.000 2.103 167 K HA -0.235 3.859 4.320 -0.377 0.000 0.207 167 K C 2.117 178.753 176.600 0.061 0.000 1.048 167 K CA 1.624 57.946 56.287 0.059 0.000 0.930 167 K CB -0.097 32.414 32.500 0.019 0.000 0.716 167 K HN 0.406 nan 8.250 nan 0.000 0.444 168 K N 0.026 120.444 120.400 0.030 0.000 2.283 168 K HA -0.062 4.032 4.320 -0.377 0.000 0.202 168 K C 1.851 178.483 176.600 0.053 0.000 1.048 168 K CA 0.935 57.237 56.287 0.025 0.000 0.948 168 K CB 0.209 32.707 32.500 -0.003 0.000 0.742 168 K HN 0.002 nan 8.250 nan 0.000 0.458 169 V N 0.558 120.527 119.914 0.093 0.000 2.446 169 V HA -0.071 3.823 4.120 -0.377 0.000 0.244 169 V C 0.480 176.694 176.094 0.199 0.000 1.039 169 V CA 0.972 63.360 62.300 0.146 0.000 1.045 169 V CB -0.069 31.865 31.823 0.185 0.000 0.681 169 V HN 0.328 nan 8.190 nan 0.000 0.459 170 D N -1.422 119.134 120.400 0.260 0.000 2.614 170 D HA 0.059 4.473 4.640 -0.377 0.000 0.203 170 D C 0.853 177.232 176.300 0.132 0.000 1.312 170 D CA 0.633 54.724 54.000 0.151 0.000 0.889 170 D CB 1.780 42.602 40.800 0.035 0.000 1.615 170 D HN 0.121 nan 8.370 nan 0.000 0.567 171 S N 2.538 118.267 115.700 0.049 0.000 2.465 171 S HA -0.168 4.076 4.470 -0.377 0.000 0.241 171 S C 1.112 175.699 174.600 -0.021 0.000 1.000 171 S CA 1.046 59.259 58.200 0.022 0.000 0.964 171 S CB -0.070 63.129 63.200 -0.001 0.000 0.763 171 S HN 0.571 nan 8.310 nan 0.000 0.512 172 E N -0.444 119.690 120.200 -0.109 0.000 2.435 172 E HA 0.101 4.225 4.350 -0.377 0.000 0.195 172 E C -0.500 175.957 176.600 -0.238 0.000 1.029 172 E CA -0.109 56.143 56.400 -0.247 0.000 0.865 172 E CB 0.018 29.450 29.700 -0.447 0.000 0.833 172 E HN 0.599 nan 8.360 nan 0.000 0.510 173 Y N 0.570 120.819 120.300 -0.086 0.000 2.480 173 Y HA 0.121 4.445 4.550 -0.378 0.000 0.338 173 Y C 0.495 176.386 175.900 -0.017 0.000 1.220 173 Y CA 0.262 58.367 58.100 0.009 0.000 1.430 173 Y CB 0.477 38.993 38.460 0.093 0.000 1.311 173 Y HN -0.121 nan 8.280 nan 0.000 0.575 174 I N 2.662 123.356 120.570 0.206 0.000 2.468 174 I HA 0.467 4.411 4.170 -0.377 0.000 0.285 174 I C -0.814 175.372 176.117 0.115 0.000 1.039 174 I CA -0.790 60.565 61.300 0.091 0.000 1.074 174 I CB 1.378 39.374 38.000 -0.006 0.000 1.228 174 I HN 0.615 nan 8.210 nan 0.000 0.436 175 A N 4.520 127.389 122.820 0.082 0.000 2.287 175 A HA 0.799 4.893 4.320 -0.377 0.000 0.317 175 A C -0.314 177.330 177.584 0.100 0.000 1.220 175 A CA -0.375 51.711 52.037 0.081 0.000 0.835 175 A CB 0.751 19.760 19.000 0.015 0.000 1.180 175 A HN 0.591 nan 8.150 nan 0.000 0.500 176 T N 2.107 116.758 114.554 0.162 0.000 2.792 176 T HA 0.446 4.570 4.350 -0.377 0.000 0.280 176 T C -0.228 174.572 174.700 0.167 0.000 0.990 176 T CA -0.380 61.832 62.100 0.186 0.000 0.960 176 T CB 1.350 70.393 68.868 0.292 0.000 0.939 176 T HN 0.387 nan 8.240 nan 0.000 0.439 177 V N 3.477 123.466 119.914 0.125 0.000 2.408 177 V HA 0.212 4.106 4.120 -0.377 0.000 0.267 177 V C 0.537 176.725 176.094 0.157 0.000 1.047 177 V CA -0.341 62.001 62.300 0.070 0.000 0.937 177 V CB -0.163 31.589 31.823 -0.119 0.000 0.999 177 V HN 1.094 nan 8.190 nan 0.000 0.472 178 C N 3.246 122.569 119.300 0.038 0.000 2.451 178 C HA 0.920 5.154 4.460 -0.377 0.000 0.102 178 C C 1.545 176.463 174.990 -0.119 0.000 2.708 178 C CA 0.373 59.379 59.018 -0.020 0.000 1.944 178 C CB -0.051 27.662 27.740 -0.045 0.000 2.859 178 C HN 1.215 nan 8.230 nan 0.000 0.331 179 G N 1.020 109.649 108.800 -0.285 0.000 2.598 179 G HA2 -0.293 3.440 3.960 -0.377 0.000 0.269 179 G HA3 -0.293 3.440 3.960 -0.377 0.000 0.269 179 G C 0.983 175.818 174.900 -0.108 0.000 1.289 179 G CA 1.160 46.106 45.100 -0.256 0.000 0.926 179 G HN 1.538 nan 8.290 nan 0.000 0.567 180 S N -0.995 114.658 115.700 -0.079 0.000 2.419 180 S HA -0.112 4.131 4.470 -0.377 0.000 0.235 180 S C 2.100 176.693 174.600 -0.012 0.000 1.019 180 S CA 2.186 60.358 58.200 -0.047 0.000 0.982 180 S CB -0.315 62.865 63.200 -0.033 0.000 0.789 180 S HN 1.281 nan 8.310 nan 0.000 0.490 181 F N 2.894 122.783 119.950 -0.102 0.000 2.102 181 F HA 0.005 4.308 4.527 -0.373 0.000 0.298 181 F C 2.652 178.413 175.800 -0.065 0.000 1.105 181 F CA 1.670 59.624 58.000 -0.076 0.000 1.239 181 F CB -0.384 38.573 39.000 -0.072 0.000 0.991 181 F HN 0.116 nan 8.300 nan 0.000 0.474 182 R N 0.315 120.811 120.500 -0.005 0.000 2.148 182 R HA -0.046 4.068 4.340 -0.377 0.000 0.227 182 R C 2.008 178.214 176.300 -0.156 0.000 1.103 182 R CA 0.977 57.027 56.100 -0.083 0.000 0.983 182 R CB -0.168 30.148 30.300 0.027 0.000 0.874 182 R HN 0.234 nan 8.270 nan 0.000 0.451 183 R N -0.637 119.775 120.500 -0.148 0.000 2.323 183 R HA 0.068 4.182 4.340 -0.377 0.000 0.198 183 R C 0.703 176.898 176.300 -0.175 0.000 0.988 183 R CA 0.666 56.673 56.100 -0.156 0.000 1.041 183 R CB 0.383 30.599 30.300 -0.139 0.000 0.926 183 R HN 0.487 nan 8.270 nan 0.000 0.476 184 G N 0.709 109.363 108.800 -0.243 0.000 2.136 184 G HA2 -0.323 3.411 3.960 -0.377 0.000 0.242 184 G HA3 -0.323 3.411 3.960 -0.377 0.000 0.242 184 G C 0.270 175.059 174.900 -0.185 0.000 0.989 184 G CA 0.086 45.037 45.100 -0.249 0.000 0.682 184 G HN 0.524 nan 8.290 nan 0.000 0.522 185 A N -0.133 122.598 122.820 -0.148 0.000 2.498 185 A HA 0.542 4.635 4.320 -0.377 0.000 0.239 185 A C 1.346 178.894 177.584 -0.059 0.000 1.068 185 A CA 0.817 52.806 52.037 -0.081 0.000 0.766 185 A CB 0.336 19.309 19.000 -0.045 0.000 1.003 185 A HN 0.260 nan 8.150 nan 0.000 0.497 186 E N 0.322 120.500 120.200 -0.036 0.000 2.427 186 E HA 0.002 4.126 4.350 -0.377 0.000 0.196 186 E C 0.375 176.984 176.600 0.014 0.000 1.028 186 E CA 1.166 57.558 56.400 -0.014 0.000 0.864 186 E CB -0.053 29.638 29.700 -0.014 0.000 0.813 186 E HN 0.754 nan 8.360 nan 0.000 0.514 187 S N -1.305 114.405 115.700 0.016 0.000 2.537 187 S HA 0.620 4.864 4.470 -0.377 0.000 0.270 187 S C -0.518 174.098 174.600 0.027 0.000 1.142 187 S CA -0.842 57.375 58.200 0.029 0.000 0.870 187 S CB 2.254 65.466 63.200 0.020 0.000 1.112 187 S HN -0.146 nan 8.310 nan 0.000 0.466 188 S N 0.652 116.371 115.700 0.032 0.000 2.568 188 S HA 0.706 4.950 4.470 -0.377 0.000 0.293 188 S C 1.171 175.765 174.600 -0.010 0.000 1.089 188 S CA -0.437 57.773 58.200 0.015 0.000 0.945 188 S CB 1.599 64.822 63.200 0.039 0.000 1.077 188 S HN 1.096 nan 8.310 nan 0.000 0.485 189 G N 0.831 109.614 108.800 -0.028 0.000 2.421 189 G HA2 0.125 3.859 3.960 -0.377 0.000 0.217 189 G HA3 0.125 3.859 3.960 -0.377 0.000 0.217 189 G C 0.126 174.978 174.900 -0.081 0.000 1.143 189 G CA 0.896 45.970 45.100 -0.044 0.000 0.784 189 G HN 0.786 nan 8.290 nan 0.000 0.541 190 D N -2.181 118.166 120.400 -0.089 0.000 2.851 190 D HA 0.318 4.731 4.640 -0.377 0.000 0.339 190 D C -0.782 175.453 176.300 -0.108 0.000 1.347 190 D CA -0.912 53.015 54.000 -0.122 0.000 0.888 190 D CB 0.571 41.275 40.800 -0.160 0.000 1.431 190 D HN 0.009 nan 8.370 nan 0.000 0.509 191 M N 0.494 120.026 119.600 -0.114 0.000 2.243 191 M HA 0.408 4.662 4.480 -0.377 0.000 0.324 191 M C -1.822 174.412 176.300 -0.109 0.000 1.031 191 M CA -0.408 54.823 55.300 -0.114 0.000 0.949 191 M CB 1.395 33.943 32.600 -0.085 0.000 1.615 191 M HN 0.183 nan 8.290 nan 0.000 0.430 192 D N 5.076 125.367 120.400 -0.181 0.000 2.344 192 D HA 0.416 4.830 4.640 -0.377 0.000 0.239 192 D C -1.095 175.140 176.300 -0.108 0.000 1.064 192 D CA -0.178 53.650 54.000 -0.287 0.000 0.829 192 D CB 2.359 42.653 40.800 -0.844 0.000 1.129 192 D HN 0.376 nan 8.370 nan 0.000 0.506 193 V N 3.293 123.330 119.914 0.205 0.000 2.378 193 V HA 0.297 4.191 4.120 -0.377 0.000 0.288 193 V C 0.195 176.563 176.094 0.456 0.000 1.016 193 V CA -0.847 61.612 62.300 0.264 0.000 0.840 193 V CB 2.097 34.011 31.823 0.153 0.000 0.994 193 V HN 0.406 nan 8.190 nan 0.000 0.431 194 L N 5.380 126.858 121.223 0.424 0.000 2.312 194 L HA 0.652 4.765 4.340 -0.377 0.000 0.281 194 L C -0.908 176.110 176.870 0.248 0.000 1.070 194 L CA -0.478 54.570 54.840 0.347 0.000 0.805 194 L CB 1.405 43.683 42.059 0.365 0.000 1.174 194 L HN 0.593 nan 8.230 nan 0.000 0.434 195 L N 4.363 125.712 121.223 0.211 0.000 2.362 195 L HA 0.708 4.822 4.340 -0.377 0.000 0.271 195 L C -0.416 176.616 176.870 0.270 0.000 1.002 195 L CA 0.102 55.063 54.840 0.201 0.000 0.818 195 L CB 2.253 44.390 42.059 0.130 0.000 1.298 195 L HN 0.751 nan 8.230 nan 0.000 0.420 196 T N 0.102 114.833 114.554 0.295 0.000 2.903 196 T HA 0.584 4.708 4.350 -0.377 0.000 0.299 196 T C -1.255 173.668 174.700 0.373 0.000 1.093 196 T CA -0.658 61.625 62.100 0.305 0.000 1.002 196 T CB 1.545 70.522 68.868 0.182 0.000 1.127 196 T HN 0.736 nan 8.240 nan 0.000 0.488 197 H N 1.937 121.137 119.070 0.216 0.000 3.026 197 H HA 0.342 4.672 4.556 -0.377 0.000 0.352 197 H C -2.421 172.937 175.328 0.050 0.000 1.090 197 H CA -1.845 54.253 56.048 0.082 0.000 1.268 197 H CB 2.821 32.576 29.762 -0.012 0.000 1.816 197 H HN 0.433 nan 8.280 nan 0.000 0.518 198 P HA -0.127 nan 4.420 nan 0.000 0.218 198 P C 0.970 178.367 177.300 0.162 0.000 1.146 198 P CA 0.974 64.070 63.100 -0.007 0.000 0.813 198 P CB 0.333 31.955 31.700 -0.130 0.000 0.778 199 S N -1.441 114.517 115.700 0.430 0.000 2.555 199 S HA 0.003 4.247 4.470 -0.377 0.000 0.230 199 S C 0.494 175.253 174.600 0.264 0.000 0.978 199 S CA 0.143 58.504 58.200 0.267 0.000 0.934 199 S CB -0.572 62.718 63.200 0.151 0.000 0.766 199 S HN 0.129 nan 8.310 nan 0.000 0.533 200 F N 3.175 123.188 119.950 0.106 0.000 2.430 200 F HA 0.484 4.785 4.527 -0.377 0.000 0.362 200 F C 0.118 175.954 175.800 0.061 0.000 1.103 200 F CA -1.051 56.988 58.000 0.064 0.000 1.045 200 F CB 0.514 39.559 39.000 0.074 0.000 1.276 200 F HN -0.051 nan 8.300 nan 0.000 0.444 201 T N 0.231 114.677 114.554 -0.180 0.000 2.858 201 T HA 0.350 4.474 4.350 -0.377 0.000 0.285 201 T C 0.949 175.457 174.700 -0.320 0.000 1.052 201 T CA -0.015 61.917 62.100 -0.279 0.000 1.009 201 T CB 1.196 70.007 68.868 -0.096 0.000 1.241 201 T HN 0.400 nan 8.240 nan 0.000 0.542 202 S N -0.583 114.973 115.700 -0.239 0.000 2.474 202 S HA -0.051 4.193 4.470 -0.377 0.000 0.235 202 S C 1.355 175.896 174.600 -0.099 0.000 0.997 202 S CA 0.500 58.588 58.200 -0.188 0.000 0.949 202 S CB -0.502 62.616 63.200 -0.136 0.000 0.766 202 S HN 0.661 nan 8.310 nan 0.000 0.517 203 E N 1.413 121.573 120.200 -0.067 0.000 2.318 203 E HA 0.158 4.282 4.350 -0.377 0.000 0.193 203 E C 0.543 177.143 176.600 -0.001 0.000 0.998 203 E CA 0.700 57.084 56.400 -0.027 0.000 0.859 203 E CB 0.554 30.244 29.700 -0.017 0.000 0.812 203 E HN 0.760 nan 8.360 nan 0.000 0.492 204 S N -1.881 113.831 115.700 0.020 0.000 2.686 204 S HA 0.238 4.482 4.470 -0.377 0.000 0.273 204 S C -0.779 173.912 174.600 0.152 0.000 1.060 204 S CA -0.955 57.285 58.200 0.066 0.000 0.845 204 S CB 1.412 64.638 63.200 0.044 0.000 1.086 204 S HN -0.162 nan 8.310 nan 0.000 0.461 205 T N 1.846 116.493 114.554 0.154 0.000 3.053 205 T HA 0.404 4.528 4.350 -0.377 0.000 0.363 205 T C 0.620 175.366 174.700 0.076 0.000 1.239 205 T CA -0.758 61.450 62.100 0.181 0.000 1.071 205 T CB 0.870 69.803 68.868 0.108 0.000 1.089 205 T HN 0.625 nan 8.240 nan 0.000 0.527 206 K N 1.486 121.930 120.400 0.075 0.000 2.366 206 K HA 0.104 4.198 4.320 -0.377 0.000 0.198 206 K C 0.703 177.302 176.600 -0.001 0.000 1.044 206 K CA 0.668 56.976 56.287 0.034 0.000 0.973 206 K CB 0.453 32.979 32.500 0.043 0.000 0.767 206 K HN 0.497 nan 8.250 nan 0.000 0.475 207 Q N 0.760 120.545 119.800 -0.025 0.000 2.323 207 Q HA 0.300 4.414 4.340 -0.377 0.000 0.271 207 Q C -2.619 173.323 176.000 -0.097 0.000 1.048 207 Q CA -2.099 53.657 55.803 -0.078 0.000 0.792 207 Q CB 2.715 31.358 28.738 -0.160 0.000 1.280 207 Q HN -0.031 nan 8.270 nan 0.000 0.441 208 P HA 0.223 nan 4.420 nan 0.000 0.283 208 P C -0.994 176.261 177.300 -0.075 0.000 1.271 208 P CA -0.331 62.717 63.100 -0.087 0.000 0.841 208 P CB 1.065 32.724 31.700 -0.067 0.000 1.122 209 K N -0.378 119.981 120.400 -0.068 0.000 3.209 209 K HA -0.175 3.919 4.320 -0.377 0.000 0.289 209 K C 1.309 177.928 176.600 0.030 0.000 1.191 209 K CA 0.258 56.543 56.287 -0.003 0.000 0.851 209 K CB -2.244 30.271 32.500 0.025 0.000 1.242 209 K HN 0.331 nan 8.250 nan 0.000 0.480 210 L N -0.047 121.157 121.223 -0.033 0.000 2.043 210 L HA -0.228 3.886 4.340 -0.377 0.000 0.212 210 L C 2.320 179.252 176.870 0.104 0.000 1.075 210 L CA 1.744 56.603 54.840 0.032 0.000 0.752 210 L CB -0.305 41.729 42.059 -0.042 0.000 0.891 210 L HN 0.352 nan 8.230 nan 0.000 0.432 211 L N -1.143 120.100 121.223 0.033 0.000 2.095 211 L HA -0.161 3.952 4.340 -0.377 0.000 0.204 211 L C 2.470 179.338 176.870 -0.002 0.000 1.080 211 L CA 1.621 56.469 54.840 0.013 0.000 0.759 211 L CB -0.629 41.448 42.059 0.029 0.000 0.914 211 L HN 0.182 nan 8.230 nan 0.000 0.439 212 H N -0.360 118.680 119.070 -0.049 0.000 2.289 212 H HA -0.206 4.124 4.556 -0.377 0.000 0.296 212 H C 2.196 177.483 175.328 -0.069 0.000 1.091 212 H CA 2.500 58.515 56.048 -0.055 0.000 1.274 212 H CB 0.031 29.773 29.762 -0.034 0.000 1.364 212 H HN 0.480 nan 8.280 nan 0.000 0.490 213 Q N -0.562 119.237 119.800 -0.001 0.000 2.061 213 Q HA -0.148 3.965 4.340 -0.377 0.000 0.204 213 Q C 2.566 178.487 176.000 -0.131 0.000 0.984 213 Q CA 1.812 57.588 55.803 -0.045 0.000 0.846 213 Q CB -0.161 28.621 28.738 0.074 0.000 0.902 213 Q HN 0.360 nan 8.270 nan 0.000 0.421 214 V N 0.390 120.206 119.914 -0.164 0.000 2.295 214 V HA -0.235 3.658 4.120 -0.377 0.000 0.246 214 V C 2.315 178.244 176.094 -0.276 0.000 1.049 214 V CA 1.494 63.639 62.300 -0.257 0.000 1.024 214 V CB -0.518 31.089 31.823 -0.360 0.000 0.648 214 V HN 0.184 nan 8.190 nan 0.000 0.447 215 V N -0.121 119.584 119.914 -0.348 0.000 2.287 215 V HA -0.337 3.557 4.120 -0.377 0.000 0.248 215 V C 2.443 178.315 176.094 -0.371 0.000 1.053 215 V CA 2.454 64.464 62.300 -0.483 0.000 1.027 215 V CB -0.630 30.825 31.823 -0.613 0.000 0.646 215 V HN 0.664 nan 8.190 nan 0.000 0.447 216 E N -0.213 119.759 120.200 -0.381 0.000 2.070 216 E HA -0.354 3.770 4.350 -0.377 0.000 0.197 216 E C 2.263 178.747 176.600 -0.193 0.000 1.004 216 E CA 1.945 58.163 56.400 -0.305 0.000 0.805 216 E CB -0.132 29.371 29.700 -0.329 0.000 0.744 216 E HN 0.583 nan 8.360 nan 0.000 0.451 217 Q N 0.600 120.301 119.800 -0.166 0.000 2.050 217 Q HA -0.125 3.989 4.340 -0.377 0.000 0.202 217 Q C 2.128 178.060 176.000 -0.113 0.000 0.980 217 Q CA 1.591 57.322 55.803 -0.120 0.000 0.840 217 Q CB -0.333 28.345 28.738 -0.101 0.000 0.898 217 Q HN 0.417 nan 8.270 nan 0.000 0.424 218 L N -0.022 121.131 121.223 -0.117 0.000 2.191 218 L HA -0.200 3.914 4.340 -0.377 0.000 0.212 218 L C 2.471 179.330 176.870 -0.019 0.000 1.103 218 L CA 1.323 56.143 54.840 -0.033 0.000 0.769 218 L CB -0.359 41.698 42.059 -0.004 0.000 0.908 218 L HN 0.357 nan 8.230 nan 0.000 0.438 219 Q N -0.259 119.482 119.800 -0.099 0.000 2.137 219 Q HA -0.185 3.928 4.340 -0.377 0.000 0.198 219 Q C 2.178 178.065 176.000 -0.188 0.000 0.960 219 Q CA 0.903 56.649 55.803 -0.096 0.000 0.847 219 Q CB -0.009 28.671 28.738 -0.097 0.000 0.915 219 Q HN 0.356 nan 8.270 nan 0.000 0.448 220 K N 1.142 121.427 120.400 -0.191 0.000 2.063 220 K HA -0.133 3.961 4.320 -0.377 0.000 0.208 220 K C 1.674 178.054 176.600 -0.366 0.000 1.048 220 K CA 1.612 57.747 56.287 -0.254 0.000 0.928 220 K CB 0.031 32.444 32.500 -0.146 0.000 0.713 220 K HN 0.229 nan 8.250 nan 0.000 0.442 221 V N -1.667 118.130 119.914 -0.194 0.000 3.620 221 V HA 0.090 3.984 4.120 -0.377 0.000 0.286 221 V C -0.562 175.552 176.094 0.034 0.000 1.288 221 V CA 0.371 62.625 62.300 -0.078 0.000 1.178 221 V CB -1.558 30.257 31.823 -0.015 0.000 0.986 221 V HN 0.466 nan 8.190 nan 0.000 0.431 222 H N -2.598 116.514 119.070 0.070 0.000 2.791 222 H HA -0.238 4.092 4.556 -0.377 0.000 0.302 222 H C 0.635 176.033 175.328 0.118 0.000 1.198 222 H CA 1.084 57.178 56.048 0.078 0.000 1.145 222 H CB -2.112 27.689 29.762 0.065 0.000 1.385 222 H HN 0.623 nan 8.280 nan 0.000 0.409 223 F N 0.358 120.321 119.950 0.020 0.000 2.243 223 F HA 0.268 4.568 4.527 -0.379 0.000 0.287 223 F C 1.131 176.934 175.800 0.005 0.000 1.067 223 F CA 0.356 58.351 58.000 -0.008 0.000 1.304 223 F CB 0.398 39.368 39.000 -0.051 0.000 1.087 223 F HN 0.107 nan 8.300 nan 0.000 0.513 224 I N 1.560 122.097 120.570 -0.054 0.000 2.416 224 I HA 0.072 4.016 4.170 -0.377 0.000 0.288 224 I C 1.180 177.306 176.117 0.015 0.000 1.051 224 I CA 0.443 61.689 61.300 -0.091 0.000 1.375 224 I CB 1.354 39.336 38.000 -0.029 0.000 1.407 224 I HN 0.258 nan 8.210 nan 0.000 0.516 225 T N 0.181 114.763 114.554 0.047 0.000 2.990 225 T HA 0.268 4.392 4.350 -0.377 0.000 0.249 225 T C 0.090 174.901 174.700 0.185 0.000 1.039 225 T CA -0.042 62.144 62.100 0.143 0.000 1.036 225 T CB 0.192 69.190 68.868 0.216 0.000 0.994 225 T HN 0.534 nan 8.240 nan 0.000 0.489 226 D N -0.126 120.389 120.400 0.191 0.000 2.599 226 D HA 0.565 4.978 4.640 -0.377 0.000 0.252 226 D C -1.440 175.001 176.300 0.236 0.000 1.232 226 D CA -0.514 53.623 54.000 0.229 0.000 0.819 226 D CB 1.927 42.892 40.800 0.275 0.000 1.401 226 D HN -0.035 nan 8.370 nan 0.000 0.429 227 T N 0.851 115.549 114.554 0.240 0.000 2.841 227 T HA 0.357 4.481 4.350 -0.377 0.000 0.285 227 T C 0.705 175.457 174.700 0.087 0.000 0.991 227 T CA -0.512 61.674 62.100 0.144 0.000 0.966 227 T CB 1.133 70.155 68.868 0.257 0.000 0.962 227 T HN 0.245 nan 8.240 nan 0.000 0.438 228 L N 1.768 122.882 121.223 -0.182 0.000 2.286 228 L HA 0.280 4.394 4.340 -0.377 0.000 0.203 228 L C 1.000 177.783 176.870 -0.144 0.000 1.068 228 L CA 0.201 54.880 54.840 -0.268 0.000 0.811 228 L CB 0.208 41.894 42.059 -0.622 0.000 0.989 228 L HN 0.724 nan 8.230 nan 0.000 0.467 229 S N -0.834 114.737 115.700 -0.216 0.000 2.537 229 S HA 0.538 4.781 4.470 -0.377 0.000 0.271 229 S C -0.959 173.564 174.600 -0.128 0.000 1.148 229 S CA -0.875 57.269 58.200 -0.094 0.000 0.868 229 S CB 2.709 65.883 63.200 -0.043 0.000 1.115 229 S HN 0.113 nan 8.310 nan 0.000 0.461 230 K N 0.849 121.257 120.400 0.014 0.000 2.565 230 K HA 0.629 4.722 4.320 -0.377 0.000 0.251 230 K C -0.355 176.311 176.600 0.110 0.000 0.956 230 K CA -0.381 55.979 56.287 0.123 0.000 0.809 230 K CB 1.453 34.114 32.500 0.269 0.000 1.267 230 K HN 1.057 nan 8.250 nan 0.000 0.438 231 G N 1.307 110.175 108.800 0.114 0.000 3.176 231 G HA2 0.201 3.934 3.960 -0.377 0.000 0.272 231 G HA3 0.201 3.934 3.960 -0.377 0.000 0.272 231 G C -0.157 174.783 174.900 0.066 0.000 1.349 231 G CA -0.400 44.744 45.100 0.073 0.000 0.953 231 G HN 0.556 nan 8.290 nan 0.000 0.559 232 E N -0.486 119.727 120.200 0.021 0.000 2.204 232 E HA -0.077 4.047 4.350 -0.377 0.000 0.194 232 E C 2.217 178.793 176.600 -0.039 0.000 0.989 232 E CA 1.869 58.252 56.400 -0.028 0.000 0.824 232 E CB 0.119 29.777 29.700 -0.070 0.000 0.756 232 E HN 0.569 nan 8.360 nan 0.000 0.477 233 T N -3.166 111.399 114.554 0.019 0.000 3.016 233 T HA 0.233 4.357 4.350 -0.377 0.000 0.271 233 T C 0.548 175.304 174.700 0.094 0.000 0.968 233 T CA -0.393 61.741 62.100 0.057 0.000 0.891 233 T CB 0.736 69.672 68.868 0.114 0.000 1.149 233 T HN -0.155 nan 8.240 nan 0.000 0.524 234 K N 0.425 120.886 120.400 0.102 0.000 2.507 234 K HA 0.569 4.663 4.320 -0.377 0.000 0.251 234 K C -2.140 174.561 176.600 0.168 0.000 0.943 234 K CA -1.017 55.341 56.287 0.118 0.000 0.794 234 K CB 1.793 34.339 32.500 0.077 0.000 1.188 234 K HN 0.153 nan 8.250 nan 0.000 0.428 235 F N 4.887 124.869 119.950 0.053 0.000 2.458 235 F HA 0.532 4.832 4.527 -0.379 0.000 0.336 235 F C -1.109 174.720 175.800 0.048 0.000 1.114 235 F CA -0.664 57.364 58.000 0.046 0.000 0.987 235 F CB 1.397 40.419 39.000 0.036 0.000 1.130 235 F HN 0.436 nan 8.300 nan 0.000 0.458 236 M N 5.971 125.044 119.600 -0.879 0.000 2.093 236 M HA 0.566 4.819 4.480 -0.377 0.000 0.297 236 M C -0.281 175.447 176.300 -0.954 0.000 0.938 236 M CA -0.280 54.633 55.300 -0.645 0.000 0.920 236 M CB 1.605 34.011 32.600 -0.323 0.000 1.517 236 M HN 0.859 nan 8.290 nan 0.000 0.427 237 G N 1.874 110.270 108.800 -0.674 0.000 2.871 237 G HA2 0.761 4.495 3.960 -0.377 0.000 0.282 237 G HA3 0.761 4.495 3.960 -0.377 0.000 0.282 237 G C -1.804 173.037 174.900 -0.099 0.000 1.212 237 G CA -0.453 44.437 45.100 -0.349 0.000 0.812 237 G HN 0.434 nan 8.290 nan 0.000 0.547 238 V N -0.116 119.814 119.914 0.027 0.000 2.735 238 V HA 0.658 4.552 4.120 -0.377 0.000 0.310 238 V C 0.106 176.139 176.094 -0.101 0.000 1.061 238 V CA -0.542 61.742 62.300 -0.027 0.000 0.913 238 V CB 0.910 32.742 31.823 0.016 0.000 1.005 238 V HN 1.383 nan 8.190 nan 0.000 0.428 239 C N 2.498 121.644 119.300 -0.257 0.000 3.285 239 C HA 0.962 5.196 4.460 -0.377 0.000 0.320 239 C C -0.915 173.757 174.990 -0.531 0.000 1.411 239 C CA -0.663 58.010 59.018 -0.576 0.000 1.429 239 C CB 1.655 28.701 27.740 -1.155 0.000 1.812 239 C HN 1.040 nan 8.230 nan 0.000 0.454 240 Q N 0.693 120.107 119.800 -0.642 0.000 2.327 240 Q HA 0.542 4.656 4.340 -0.377 0.000 0.265 240 Q C -1.837 174.087 176.000 -0.128 0.000 0.993 240 Q CA -0.526 55.047 55.803 -0.384 0.000 0.885 240 Q CB 1.663 30.099 28.738 -0.504 0.000 1.379 240 Q HN 0.893 nan 8.270 nan 0.000 0.408 241 L N 4.718 125.902 121.223 -0.065 0.000 2.452 241 L HA 0.411 4.525 4.340 -0.377 0.000 0.267 241 L C -1.845 175.084 176.870 0.098 0.000 1.188 241 L CA -1.533 53.301 54.840 -0.010 0.000 0.821 241 L CB 0.437 42.214 42.059 -0.471 0.000 1.102 241 L HN 0.557 nan 8.230 nan 0.000 0.470 242 P HA 0.142 nan 4.420 nan 0.000 0.284 242 P C -1.135 176.299 177.300 0.223 0.000 1.253 242 P CA -0.452 62.734 63.100 0.144 0.000 0.800 242 P CB 1.461 33.224 31.700 0.104 0.000 0.961 243 S N 2.026 117.835 115.700 0.182 0.000 2.681 243 S HA 0.505 4.749 4.470 -0.377 0.000 0.299 243 S C 0.069 174.711 174.600 0.070 0.000 1.113 243 S CA -0.855 57.431 58.200 0.143 0.000 1.013 243 S CB 1.533 64.750 63.200 0.028 0.000 1.076 243 S HN 0.274 nan 8.310 nan 0.000 0.534 244 K N 0.747 121.171 120.400 0.041 0.000 2.117 244 K HA 0.290 4.384 4.320 -0.377 0.000 0.240 244 K C -0.076 176.527 176.600 0.006 0.000 1.031 244 K CA -0.807 55.495 56.287 0.025 0.000 0.909 244 K CB 0.194 32.706 32.500 0.020 0.000 1.097 244 K HN 0.532 nan 8.250 nan 0.000 0.492 245 N N 2.013 120.717 118.700 0.006 0.000 2.454 245 N HA -0.067 4.446 4.740 -0.377 0.000 0.254 245 N C -0.312 175.194 175.510 -0.007 0.000 1.228 245 N CA 0.787 53.837 53.050 0.000 0.000 0.900 245 N CB 0.481 38.970 38.487 0.002 0.000 1.089 245 N HN 0.559 nan 8.380 nan 0.000 0.449 246 D N -0.858 119.536 120.400 -0.010 0.000 3.006 246 D HA -0.210 4.204 4.640 -0.377 0.000 0.208 246 D C -0.063 176.221 176.300 -0.025 0.000 1.116 246 D CA 1.339 55.331 54.000 -0.014 0.000 0.998 246 D CB -0.754 40.040 40.800 -0.011 0.000 1.124 246 D HN 0.725 nan 8.370 nan 0.000 0.413 247 E N 0.248 120.428 120.200 -0.033 0.000 2.266 247 E HA 0.504 4.628 4.350 -0.377 0.000 0.277 247 E C 0.351 176.903 176.600 -0.079 0.000 1.018 247 E CA -0.246 56.117 56.400 -0.062 0.000 0.840 247 E CB 0.592 30.251 29.700 -0.069 0.000 1.082 247 E HN 0.212 nan 8.360 nan 0.000 0.395 248 K N 3.215 123.552 120.400 -0.105 0.000 2.382 248 K HA 0.089 4.183 4.320 -0.377 0.000 0.275 248 K C -0.018 176.486 176.600 -0.159 0.000 1.009 248 K CA -0.007 56.218 56.287 -0.103 0.000 0.970 248 K CB 0.269 32.711 32.500 -0.096 0.000 0.934 248 K HN 0.651 nan 8.250 nan 0.000 0.479 249 E N 0.498 120.645 120.200 -0.089 0.000 2.398 249 E HA 0.163 4.286 4.350 -0.377 0.000 0.263 249 E C -0.616 175.934 176.600 -0.083 0.000 1.046 249 E CA 0.012 56.373 56.400 -0.065 0.000 0.908 249 E CB 0.268 29.974 29.700 0.010 0.000 0.963 249 E HN 0.549 nan 8.360 nan 0.000 0.431 250 Y N 1.955 122.236 120.300 -0.030 0.000 2.357 250 Y HA 0.121 4.445 4.550 -0.376 0.000 0.340 250 Y C -1.732 174.139 175.900 -0.048 0.000 1.260 250 Y CA -1.764 56.317 58.100 -0.031 0.000 1.425 250 Y CB -0.075 38.361 38.460 -0.040 0.000 1.326 250 Y HN 0.423 nan 8.280 nan 0.000 0.580 251 P HA 0.083 nan 4.420 nan 0.000 0.272 251 P C -1.198 176.132 177.300 0.050 0.000 1.230 251 P CA -0.123 63.053 63.100 0.127 0.000 0.788 251 P CB 0.447 32.224 31.700 0.128 0.000 0.949 252 H N 1.111 120.182 119.070 0.000 0.000 2.629 252 H HA 0.346 4.676 4.556 -0.377 0.000 0.357 252 H C 0.541 175.865 175.328 -0.007 0.000 1.121 252 H CA 0.484 56.458 56.048 -0.124 0.000 1.406 252 H CB 0.483 29.947 29.762 -0.496 0.000 1.456 252 H HN 0.143 nan 8.280 nan 0.000 0.579 253 R N 2.054 122.550 120.500 -0.006 0.000 2.803 253 R HA 0.448 4.562 4.340 -0.377 0.000 0.276 253 R C -0.177 175.989 176.300 -0.223 0.000 0.978 253 R CA -1.082 54.973 56.100 -0.076 0.000 0.939 253 R CB 1.496 31.723 30.300 -0.122 0.000 1.179 253 R HN 0.545 nan 8.270 nan 0.000 0.472 254 R N 1.268 121.516 120.500 -0.420 0.000 2.390 254 R HA 0.438 4.552 4.340 -0.377 0.000 0.291 254 R C -0.080 176.072 176.300 -0.246 0.000 1.070 254 R CA -0.412 55.392 56.100 -0.494 0.000 1.014 254 R CB 0.793 30.693 30.300 -0.667 0.000 1.007 254 R HN 0.623 nan 8.270 nan 0.000 0.466 255 I N 2.043 122.520 120.570 -0.156 0.000 2.569 255 I HA 0.267 4.211 4.170 -0.377 0.000 0.290 255 I C -1.369 174.775 176.117 0.045 0.000 1.088 255 I CA -0.620 60.663 61.300 -0.029 0.000 1.047 255 I CB 2.251 40.274 38.000 0.038 0.000 1.237 255 I HN 0.416 nan 8.210 nan 0.000 0.421 256 D N 8.455 128.912 120.400 0.095 0.000 2.505 256 D HA 0.553 4.967 4.640 -0.377 0.000 0.249 256 D C -0.750 175.746 176.300 0.327 0.000 1.082 256 D CA 0.039 54.156 54.000 0.193 0.000 0.839 256 D CB 2.739 43.670 40.800 0.218 0.000 1.317 256 D HN 0.361 nan 8.370 nan 0.000 0.497 257 I N 1.547 122.334 120.570 0.361 0.000 2.466 257 I HA 0.347 4.291 4.170 -0.377 0.000 0.289 257 I C -0.291 175.967 176.117 0.235 0.000 1.026 257 I CA -0.813 60.677 61.300 0.317 0.000 1.078 257 I CB 2.046 40.200 38.000 0.256 0.000 1.249 257 I HN -0.051 nan 8.210 nan 0.000 0.429 258 R N 5.557 126.144 120.500 0.144 0.000 2.409 258 R HA 0.539 4.653 4.340 -0.377 0.000 0.313 258 R C -1.718 174.623 176.300 0.068 0.000 0.953 258 R CA -0.625 55.468 56.100 -0.013 0.000 0.849 258 R CB 1.274 31.315 30.300 -0.432 0.000 1.171 258 R HN 0.552 nan 8.270 nan 0.000 0.458 259 L N 6.178 127.480 121.223 0.133 0.000 2.260 259 L HA 0.546 4.660 4.340 -0.377 0.000 0.289 259 L C -1.052 176.034 176.870 0.360 0.000 1.057 259 L CA 0.137 55.118 54.840 0.235 0.000 0.811 259 L CB 0.436 42.609 42.059 0.191 0.000 1.184 259 L HN 0.683 nan 8.230 nan 0.000 0.429 260 I N 6.254 127.030 120.570 0.344 0.000 2.603 260 I HA 0.442 4.386 4.170 -0.377 0.000 0.300 260 I C -2.152 174.024 176.117 0.097 0.000 1.017 260 I CA -2.343 59.127 61.300 0.283 0.000 1.098 260 I CB 2.172 40.275 38.000 0.171 0.000 1.279 260 I HN 0.472 nan 8.210 nan 0.000 0.437 261 P HA 0.007 nan 4.420 nan 0.000 0.264 261 P C 0.249 177.452 177.300 -0.161 0.000 1.193 261 P CA 0.065 62.816 63.100 -0.581 0.000 0.763 261 P CB 0.574 31.934 31.700 -0.567 0.000 0.810 262 K N 3.863 124.199 120.400 -0.107 0.000 2.152 262 K HA -0.194 3.900 4.320 -0.377 0.000 0.206 262 K C 1.091 177.688 176.600 -0.006 0.000 1.048 262 K CA 1.731 58.013 56.287 -0.009 0.000 0.933 262 K CB -0.128 32.366 32.500 -0.011 0.000 0.721 262 K HN 0.519 nan 8.250 nan 0.000 0.447 263 D N -0.407 119.975 120.400 -0.030 0.000 2.336 263 D HA -0.112 4.302 4.640 -0.377 0.000 0.229 263 D C 0.349 176.681 176.300 0.054 0.000 1.061 263 D CA 0.470 54.478 54.000 0.013 0.000 0.875 263 D CB 0.266 41.064 40.800 -0.004 0.000 0.904 263 D HN 0.360 nan 8.370 nan 0.000 0.525 264 Q N -0.608 119.223 119.800 0.052 0.000 2.115 264 Q HA 0.054 4.168 4.340 -0.377 0.000 0.249 264 Q C 0.300 176.360 176.000 0.100 0.000 0.830 264 Q CA -0.484 55.377 55.803 0.097 0.000 1.104 264 Q CB 0.353 29.151 28.738 0.100 0.000 1.207 264 Q HN 0.195 nan 8.270 nan 0.000 0.464 265 Y N 0.122 120.372 120.300 -0.084 0.000 2.128 265 Y HA -0.332 3.997 4.550 -0.369 0.000 0.284 265 Y C 1.201 177.015 175.900 -0.143 0.000 1.154 265 Y CA 1.957 59.954 58.100 -0.172 0.000 1.149 265 Y CB 0.024 38.260 38.460 -0.373 0.000 0.976 265 Y HN 0.169 nan 8.280 nan 0.000 0.505 266 Y N -1.355 118.969 120.300 0.039 0.000 2.181 266 Y HA -0.224 4.096 4.550 -0.384 0.000 0.288 266 Y C 2.889 178.787 175.900 -0.004 0.000 1.146 266 Y CA 1.406 59.493 58.100 -0.022 0.000 1.164 266 Y CB -1.263 37.275 38.460 0.131 0.000 0.982 266 Y HN 0.198 nan 8.280 nan 0.000 0.515 267 C N -0.435 118.966 119.300 0.169 0.000 2.435 267 C HA -0.056 4.178 4.460 -0.377 0.000 0.279 267 C C 2.988 178.025 174.990 0.079 0.000 1.321 267 C CA 1.145 60.238 59.018 0.124 0.000 1.752 267 C CB -1.502 26.298 27.740 0.100 0.000 1.959 267 C HN 0.755 nan 8.230 nan 0.000 0.500 268 G N -0.388 108.419 108.800 0.011 0.000 2.404 268 G HA2 -0.155 3.579 3.960 -0.377 0.000 0.215 268 G HA3 -0.155 3.579 3.960 -0.377 0.000 0.215 268 G C 1.771 176.701 174.900 0.051 0.000 1.174 268 G CA 1.034 46.143 45.100 0.014 0.000 0.780 268 G HN 0.391 nan 8.290 nan 0.000 0.537 269 V N 0.354 120.167 119.914 -0.168 0.000 2.667 269 V HA -0.007 3.887 4.120 -0.377 0.000 0.252 269 V C 2.609 178.745 176.094 0.069 0.000 1.065 269 V CA 1.698 63.928 62.300 -0.118 0.000 1.083 269 V CB -0.019 31.549 31.823 -0.424 0.000 0.692 269 V HN 0.318 nan 8.190 nan 0.000 0.468 270 L N -0.156 121.143 121.223 0.127 0.000 2.005 270 L HA -0.108 4.005 4.340 -0.377 0.000 0.207 270 L C 2.301 179.305 176.870 0.224 0.000 1.072 270 L CA 2.831 57.803 54.840 0.220 0.000 0.744 270 L CB -1.110 41.103 42.059 0.257 0.000 0.895 270 L HN 0.570 nan 8.230 nan 0.000 0.433 271 Y N -0.647 119.725 120.300 0.120 0.000 2.030 271 Y HA -0.327 3.998 4.550 -0.376 0.000 0.274 271 Y C 2.242 178.281 175.900 0.231 0.000 1.153 271 Y CA 2.081 60.257 58.100 0.126 0.000 1.115 271 Y CB -1.029 37.442 38.460 0.018 0.000 0.969 271 Y HN 0.209 nan 8.280 nan 0.000 0.488 272 F N 0.988 120.666 119.950 -0.454 0.000 2.494 272 F HA -0.097 4.200 4.527 -0.383 0.000 0.298 272 F C 2.231 177.883 175.800 -0.247 0.000 1.106 272 F CA 1.596 59.297 58.000 -0.499 0.000 1.452 272 F CB -0.862 38.064 39.000 -0.124 0.000 1.085 272 F HN 0.151 nan 8.300 nan 0.000 0.569 273 T N -0.687 113.853 114.554 -0.025 0.000 2.978 273 T HA 0.254 4.378 4.350 -0.377 0.000 0.262 273 T C 1.363 176.004 174.700 -0.099 0.000 1.063 273 T CA 0.786 62.848 62.100 -0.064 0.000 1.140 273 T CB -0.718 68.143 68.868 -0.011 0.000 0.886 273 T HN 0.479 nan 8.240 nan 0.000 0.470 274 G N 1.721 110.494 108.800 -0.045 0.000 2.575 274 G HA2 -0.283 3.451 3.960 -0.377 0.000 0.267 274 G HA3 -0.283 3.451 3.960 -0.377 0.000 0.267 274 G C 0.393 175.273 174.900 -0.033 0.000 1.264 274 G CA 0.003 45.119 45.100 0.026 0.000 0.935 274 G HN 1.001 nan 8.290 nan 0.000 0.568 275 S N 0.474 116.187 115.700 0.022 0.000 2.612 275 S HA 0.328 4.572 4.470 -0.377 0.000 0.253 275 S C 1.615 176.311 174.600 0.160 0.000 1.346 275 S CA 1.015 59.262 58.200 0.077 0.000 0.976 275 S CB 0.895 64.139 63.200 0.073 0.000 0.949 275 S HN 1.336 nan 8.310 nan 0.000 0.584 276 D N 0.737 121.198 120.400 0.101 0.000 2.117 276 D HA -0.166 4.248 4.640 -0.377 0.000 0.197 276 D C 1.862 178.239 176.300 0.129 0.000 0.987 276 D CA 1.280 55.347 54.000 0.113 0.000 0.829 276 D CB -0.593 40.263 40.800 0.093 0.000 0.961 276 D HN 0.603 nan 8.370 nan 0.000 0.460 277 I N -0.280 120.362 120.570 0.120 0.000 2.315 277 I HA -0.176 3.767 4.170 -0.377 0.000 0.248 277 I C 2.404 178.606 176.117 0.143 0.000 1.117 277 I CA 0.780 62.141 61.300 0.102 0.000 1.404 277 I CB -0.318 37.728 38.000 0.077 0.000 1.071 277 I HN -0.109 nan 8.210 nan 0.000 0.419 278 F N 2.321 122.310 119.950 0.066 0.000 2.134 278 F HA -0.224 4.125 4.527 -0.296 0.000 0.299 278 F C 2.237 178.111 175.800 0.124 0.000 1.097 278 F CA 1.678 59.742 58.000 0.107 0.000 1.264 278 F CB -0.380 38.677 39.000 0.095 0.000 1.001 278 F HN 0.049 nan 8.300 nan 0.000 0.479 279 N N 0.988 119.803 118.700 0.192 0.000 2.120 279 N HA -0.168 4.346 4.740 -0.377 0.000 0.188 279 N C 1.749 177.237 175.510 -0.037 0.000 1.024 279 N CA 1.541 54.634 53.050 0.072 0.000 0.852 279 N CB -0.402 38.196 38.487 0.186 0.000 1.003 279 N HN 0.381 nan 8.380 nan 0.000 0.424 280 K N 0.501 120.908 120.400 0.012 0.000 2.026 280 K HA -0.019 4.075 4.320 -0.377 0.000 0.208 280 K C 1.562 178.136 176.600 -0.043 0.000 1.048 280 K CA 0.998 57.286 56.287 0.002 0.000 0.929 280 K CB -0.040 32.479 32.500 0.032 0.000 0.713 280 K HN 0.172 nan 8.250 nan 0.000 0.439 281 N N 0.876 119.545 118.700 -0.051 0.000 2.084 281 N HA -0.177 4.336 4.740 -0.377 0.000 0.190 281 N C 1.742 177.174 175.510 -0.130 0.000 1.030 281 N CA 1.263 54.300 53.050 -0.021 0.000 0.849 281 N CB -0.166 38.358 38.487 0.062 0.000 1.012 281 N HN 0.197 nan 8.380 nan 0.000 0.423 282 M N 0.885 120.274 119.600 -0.351 0.000 2.086 282 M HA -0.094 4.160 4.480 -0.377 0.000 0.261 282 M C 1.922 177.944 176.300 -0.464 0.000 1.067 282 M CA 1.461 56.350 55.300 -0.684 0.000 1.116 282 M CB 0.092 32.224 32.600 -0.779 0.000 1.348 282 M HN -0.001 nan 8.290 nan 0.000 0.407 283 R N -0.127 120.214 120.500 -0.265 0.000 2.115 283 R HA -0.059 4.055 4.340 -0.377 0.000 0.230 283 R C 2.224 178.442 176.300 -0.137 0.000 1.111 283 R CA 1.281 57.279 56.100 -0.169 0.000 0.976 283 R CB -0.485 29.764 30.300 -0.085 0.000 0.870 283 R HN 0.482 nan 8.270 nan 0.000 0.445 284 A N 0.320 123.074 122.820 -0.109 0.000 1.897 284 A HA -0.195 3.899 4.320 -0.377 0.000 0.215 284 A C 1.903 179.443 177.584 -0.073 0.000 1.181 284 A CA 1.542 53.542 52.037 -0.061 0.000 0.620 284 A CB -0.586 18.404 19.000 -0.017 0.000 0.821 284 A HN 0.358 nan 8.150 nan 0.000 0.443 285 H N 0.197 119.126 119.070 -0.235 0.000 2.387 285 H HA 0.064 4.395 4.556 -0.374 0.000 0.299 285 H C 2.131 177.294 175.328 -0.277 0.000 1.090 285 H CA 1.693 57.572 56.048 -0.281 0.000 1.332 285 H CB -0.290 29.134 29.762 -0.564 0.000 1.386 285 H HN 0.372 nan 8.280 nan 0.000 0.516 286 A N 0.906 123.503 122.820 -0.372 0.000 1.892 286 A HA -0.162 3.932 4.320 -0.377 0.000 0.218 286 A C 2.590 180.106 177.584 -0.114 0.000 1.188 286 A CA 1.747 53.619 52.037 -0.275 0.000 0.631 286 A CB -1.058 17.818 19.000 -0.206 0.000 0.822 286 A HN 0.486 nan 8.150 nan 0.000 0.447 287 L N -0.656 120.501 121.223 -0.109 0.000 1.990 287 L HA -0.262 3.852 4.340 -0.377 0.000 0.213 287 L C 2.611 179.426 176.870 -0.091 0.000 1.072 287 L CA 1.996 56.792 54.840 -0.074 0.000 0.755 287 L CB -0.823 41.197 42.059 -0.064 0.000 0.889 287 L HN 0.505 nan 8.230 nan 0.000 0.432 288 E N -0.168 119.958 120.200 -0.123 0.000 2.209 288 E HA -0.206 3.917 4.350 -0.377 0.000 0.196 288 E C 1.787 178.313 176.600 -0.123 0.000 0.993 288 E CA 0.775 57.108 56.400 -0.112 0.000 0.819 288 E CB 0.018 29.659 29.700 -0.100 0.000 0.745 288 E HN 0.310 nan 8.360 nan 0.000 0.477 289 K N -0.644 119.666 120.400 -0.151 0.000 2.393 289 K HA 0.069 4.163 4.320 -0.377 0.000 0.193 289 K C 0.991 177.615 176.600 0.040 0.000 1.026 289 K CA 0.700 56.975 56.287 -0.020 0.000 1.064 289 K CB 1.147 33.632 32.500 -0.026 0.000 0.833 289 K HN 0.262 nan 8.250 nan 0.000 0.521 290 G N 1.178 109.926 108.800 -0.088 0.000 2.141 290 G HA2 -0.200 3.533 3.960 -0.377 0.000 0.195 290 G HA3 -0.200 3.533 3.960 -0.377 0.000 0.195 290 G C -0.273 174.232 174.900 -0.658 0.000 1.012 290 G CA -0.421 44.461 45.100 -0.362 0.000 0.696 290 G HN 0.153 nan 8.290 nan 0.000 0.508 291 F N -1.001 118.867 119.950 -0.136 0.000 2.650 291 F HA 0.864 5.173 4.527 -0.364 0.000 0.320 291 F C 0.249 175.969 175.800 -0.135 0.000 1.091 291 F CA -0.674 57.242 58.000 -0.140 0.000 0.962 291 F CB 2.090 40.992 39.000 -0.163 0.000 1.363 291 F HN 0.069 nan 8.300 nan 0.000 0.482 292 T N 2.034 116.640 114.554 0.086 0.000 2.928 292 T HA 0.725 4.848 4.350 -0.377 0.000 0.296 292 T C -1.314 173.384 174.700 -0.003 0.000 1.000 292 T CA -0.329 61.776 62.100 0.009 0.000 0.989 292 T CB 0.497 69.358 68.868 -0.012 0.000 1.005 292 T HN 0.465 nan 8.240 nan 0.000 0.442 293 I N 5.705 126.255 120.570 -0.033 0.000 2.433 293 I HA 0.503 4.446 4.170 -0.377 0.000 0.292 293 I C -0.137 175.956 176.117 -0.039 0.000 1.001 293 I CA -0.950 60.325 61.300 -0.042 0.000 1.119 293 I CB 1.810 39.765 38.000 -0.076 0.000 1.289 293 I HN 0.702 nan 8.210 nan 0.000 0.438 294 N N 4.427 123.101 118.700 -0.043 0.000 3.038 294 N HA 0.200 4.713 4.740 -0.377 0.000 0.307 294 N C 0.285 175.687 175.510 -0.180 0.000 1.441 294 N CA -0.864 52.120 53.050 -0.110 0.000 0.772 294 N CB 0.372 38.803 38.487 -0.093 0.000 1.651 294 N HN 0.526 nan 8.380 nan 0.000 0.593 295 E N -0.935 118.989 120.200 -0.459 0.000 2.516 295 E HA -0.121 4.003 4.350 -0.377 0.000 0.199 295 E C -0.050 176.304 176.600 -0.410 0.000 1.069 295 E CA 1.034 57.126 56.400 -0.513 0.000 0.876 295 E CB -0.401 28.707 29.700 -0.987 0.000 0.843 295 E HN 0.673 nan 8.360 nan 0.000 0.530 296 Y N 1.214 121.476 120.300 -0.063 0.000 2.607 296 Y HA 0.171 4.498 4.550 -0.372 0.000 0.276 296 Y C 1.409 177.302 175.900 -0.012 0.000 1.117 296 Y CA 0.628 58.703 58.100 -0.041 0.000 1.273 296 Y CB 0.462 38.889 38.460 -0.055 0.000 1.282 296 Y HN 0.132 nan 8.280 nan 0.000 0.514 297 T N -2.157 112.480 114.554 0.138 0.000 2.739 297 T HA 0.542 4.665 4.350 -0.377 0.000 0.303 297 T C -1.432 173.286 174.700 0.029 0.000 1.389 297 T CA -0.739 61.409 62.100 0.080 0.000 1.001 297 T CB 1.670 70.579 68.868 0.068 0.000 1.436 297 T HN 0.053 nan 8.240 nan 0.000 0.500 298 I N 0.560 121.124 120.570 -0.009 0.000 2.447 298 I HA 0.660 4.604 4.170 -0.377 0.000 0.287 298 I C -0.923 175.159 176.117 -0.057 0.000 1.023 298 I CA -0.905 60.364 61.300 -0.053 0.000 1.083 298 I CB 1.224 39.142 38.000 -0.136 0.000 1.245 298 I HN 0.675 nan 8.210 nan 0.000 0.434 299 R N 7.812 128.311 120.500 -0.002 0.000 2.803 299 R HA 0.606 4.720 4.340 -0.377 0.000 0.276 299 R C -2.682 173.625 176.300 0.012 0.000 0.978 299 R CA -1.770 54.326 56.100 -0.007 0.000 0.939 299 R CB 1.816 32.105 30.300 -0.018 0.000 1.179 299 R HN 0.389 nan 8.270 nan 0.000 0.472 300 P HA 0.151 nan 4.420 nan 0.000 0.277 300 P C -0.814 176.351 177.300 -0.226 0.000 1.240 300 P CA -0.263 62.672 63.100 -0.275 0.000 0.798 300 P CB 0.969 32.514 31.700 -0.258 0.000 0.979 301 L N 1.983 123.026 121.223 -0.301 0.000 2.265 301 L HA 0.403 4.517 4.340 -0.377 0.000 0.289 301 L C 1.422 178.189 176.870 -0.172 0.000 1.033 301 L CA -0.559 54.167 54.840 -0.191 0.000 0.814 301 L CB 0.993 42.949 42.059 -0.173 0.000 1.203 301 L HN 0.486 nan 8.230 nan 0.000 0.423 302 G N 1.675 110.402 108.800 -0.121 0.000 2.716 302 G HA2 0.281 4.015 3.960 -0.377 0.000 0.251 302 G HA3 0.281 4.015 3.960 -0.377 0.000 0.251 302 G C 1.187 176.034 174.900 -0.088 0.000 1.224 302 G CA 0.069 45.110 45.100 -0.098 0.000 0.891 302 G HN 0.611 nan 8.290 nan 0.000 0.561 303 V N -0.738 119.133 119.914 -0.072 0.000 2.688 303 V HA -0.062 3.832 4.120 -0.377 0.000 0.256 303 V C 2.503 178.566 176.094 -0.051 0.000 1.084 303 V CA 2.982 65.246 62.300 -0.061 0.000 1.103 303 V CB -0.554 31.240 31.823 -0.049 0.000 0.688 303 V HN 0.757 nan 8.190 nan 0.000 0.480 304 T N -1.398 113.127 114.554 -0.049 0.000 3.107 304 T HA 0.392 4.515 4.350 -0.377 0.000 0.249 304 T C 1.489 176.163 174.700 -0.043 0.000 1.096 304 T CA 1.397 63.473 62.100 -0.040 0.000 1.012 304 T CB -0.198 68.649 68.868 -0.035 0.000 0.977 304 T HN 1.769 nan 8.240 nan 0.000 0.527 305 G N 0.558 109.326 108.800 -0.054 0.000 2.241 305 G HA2 -0.242 3.492 3.960 -0.377 0.000 0.244 305 G HA3 -0.242 3.492 3.960 -0.377 0.000 0.244 305 G C 0.191 175.059 174.900 -0.053 0.000 0.998 305 G CA 0.081 45.148 45.100 -0.055 0.000 0.621 305 G HN 0.632 nan 8.290 nan 0.000 0.519 306 V N 2.083 121.968 119.914 -0.048 0.000 2.740 306 V HA 0.504 4.397 4.120 -0.377 0.000 0.303 306 V C 1.243 177.305 176.094 -0.052 0.000 1.054 306 V CA 0.116 62.390 62.300 -0.042 0.000 1.106 306 V CB 1.165 32.967 31.823 -0.036 0.000 0.957 306 V HN 1.256 nan 8.190 nan 0.000 0.486 307 A N 4.248 127.042 122.820 -0.044 0.000 2.440 307 A HA 0.616 4.709 4.320 -0.377 0.000 0.251 307 A C 0.901 178.458 177.584 -0.046 0.000 1.089 307 A CA 0.351 52.359 52.037 -0.048 0.000 0.779 307 A CB 0.192 19.174 19.000 -0.031 0.000 1.022 307 A HN 1.083 nan 8.150 nan 0.000 0.492 308 G N 0.785 109.551 108.800 -0.057 0.000 2.624 308 G HA2 0.449 4.183 3.960 -0.377 0.000 0.217 308 G HA3 0.449 4.183 3.960 -0.377 0.000 0.217 308 G C -0.144 174.735 174.900 -0.035 0.000 1.506 308 G CA -0.398 44.673 45.100 -0.049 0.000 1.072 308 G HN 0.694 nan 8.290 nan 0.000 0.568 309 E N 0.533 120.715 120.200 -0.030 0.000 2.283 309 E HA 0.304 4.428 4.350 -0.377 0.000 0.267 309 E C -2.256 174.332 176.600 -0.020 0.000 1.045 309 E CA -1.819 54.569 56.400 -0.020 0.000 0.884 309 E CB 0.975 30.667 29.700 -0.013 0.000 1.106 309 E HN 0.036 nan 8.360 nan 0.000 0.408 310 P HA -0.007 nan 4.420 nan 0.000 0.264 310 P C -0.432 176.859 177.300 -0.015 0.000 1.183 310 P CA 0.484 63.578 63.100 -0.010 0.000 0.763 310 P CB 0.358 32.062 31.700 0.006 0.000 0.807 311 L N 5.785 126.974 121.223 -0.056 0.000 2.357 311 L HA 0.412 4.526 4.340 -0.377 0.000 0.273 311 L C -1.622 175.279 176.870 0.051 0.000 1.080 311 L CA -2.171 52.630 54.840 -0.064 0.000 0.803 311 L CB 0.469 42.300 42.059 -0.381 0.000 1.174 311 L HN 0.271 nan 8.230 nan 0.000 0.443 312 P HA 0.110 nan 4.420 nan 0.000 0.268 312 P C -1.044 176.401 177.300 0.241 0.000 1.204 312 P CA -0.042 63.157 63.100 0.166 0.000 0.768 312 P CB 1.293 33.079 31.700 0.143 0.000 0.842 313 V N 3.160 123.190 119.914 0.194 0.000 2.668 313 V HA 0.218 4.112 4.120 -0.377 0.000 0.304 313 V C 0.232 176.416 176.094 0.149 0.000 1.071 313 V CA -0.177 62.240 62.300 0.194 0.000 0.894 313 V CB 2.139 34.104 31.823 0.238 0.000 1.008 313 V HN 0.557 nan 8.190 nan 0.000 0.425 314 D N 2.139 122.529 120.400 -0.018 0.000 2.540 314 D HA 0.266 4.680 4.640 -0.377 0.000 0.229 314 D C 0.148 176.011 176.300 -0.728 0.000 1.250 314 D CA 0.570 54.495 54.000 -0.124 0.000 0.817 314 D CB 1.362 42.138 40.800 -0.041 0.000 1.060 314 D HN 0.735 nan 8.370 nan 0.000 0.508 315 S N -1.569 113.573 115.700 -0.929 0.000 2.633 315 S HA 0.180 4.424 4.470 -0.377 0.000 0.271 315 S C 0.585 174.933 174.600 -0.421 0.000 1.112 315 S CA -0.746 56.797 58.200 -1.095 0.000 0.828 315 S CB 1.567 64.450 63.200 -0.529 0.000 1.086 315 S HN -0.135 nan 8.310 nan 0.000 0.461 316 E N 0.881 121.006 120.200 -0.125 0.000 2.077 316 E HA -0.147 3.977 4.350 -0.377 0.000 0.193 316 E C 1.712 178.500 176.600 0.314 0.000 0.989 316 E CA 1.160 57.706 56.400 0.244 0.000 0.800 316 E CB -0.166 29.783 29.700 0.415 0.000 0.746 316 E HN 0.643 nan 8.360 nan 0.000 0.452 317 K N 0.998 121.365 120.400 -0.055 0.000 2.103 317 K HA -0.220 3.874 4.320 -0.377 0.000 0.207 317 K C 1.493 178.154 176.600 0.101 0.000 1.048 317 K CA 1.712 57.957 56.287 -0.069 0.000 0.930 317 K CB 0.051 32.287 32.500 -0.439 0.000 0.716 317 K HN 0.001 nan 8.250 nan 0.000 0.444 318 D N 0.757 121.146 120.400 -0.019 0.000 2.149 318 D HA -0.178 4.236 4.640 -0.377 0.000 0.198 318 D C 1.846 178.162 176.300 0.026 0.000 0.990 318 D CA 1.209 55.161 54.000 -0.080 0.000 0.839 318 D CB -0.126 40.623 40.800 -0.086 0.000 0.948 318 D HN 0.365 nan 8.370 nan 0.000 0.460 319 I N -0.239 120.459 120.570 0.213 0.000 2.252 319 I HA -0.228 3.715 4.170 -0.377 0.000 0.245 319 I C 2.060 178.258 176.117 0.136 0.000 1.102 319 I CA 0.663 62.101 61.300 0.229 0.000 1.385 319 I CB -0.293 37.800 38.000 0.156 0.000 1.064 319 I HN -0.127 nan 8.210 nan 0.000 0.414 320 F N 1.388 121.432 119.950 0.157 0.000 2.171 320 F HA -0.223 4.048 4.527 -0.428 0.000 0.300 320 F C 2.291 178.166 175.800 0.124 0.000 1.090 320 F CA 1.447 59.577 58.000 0.218 0.000 1.293 320 F CB -0.539 38.672 39.000 0.352 0.000 1.013 320 F HN 0.119 nan 8.300 nan 0.000 0.486 321 D N -0.955 119.560 120.400 0.191 0.000 2.117 321 D HA -0.198 4.215 4.640 -0.377 0.000 0.198 321 D C 2.161 178.424 176.300 -0.063 0.000 0.982 321 D CA 1.338 55.354 54.000 0.027 0.000 0.828 321 D CB -0.671 40.058 40.800 -0.118 0.000 0.967 321 D HN 0.244 nan 8.370 nan 0.000 0.464 322 Y N 1.282 121.495 120.300 -0.145 0.000 2.193 322 Y HA -0.144 4.176 4.550 -0.383 0.000 0.285 322 Y C 2.293 177.832 175.900 -0.602 0.000 1.166 322 Y CA 0.819 58.668 58.100 -0.419 0.000 1.181 322 Y CB -0.548 37.540 38.460 -0.620 0.000 0.976 322 Y HN 0.118 nan 8.280 nan 0.000 0.520 323 I N -2.180 118.232 120.570 -0.263 0.000 3.861 323 I HA 0.171 4.115 4.170 -0.377 0.000 0.329 323 I C -0.130 176.013 176.117 0.042 0.000 1.321 323 I CA 0.038 61.185 61.300 -0.254 0.000 1.126 323 I CB -0.464 37.305 38.000 -0.385 0.000 1.018 323 I HN 0.081 nan 8.210 nan 0.000 0.407 324 Q N 0.260 120.140 119.800 0.134 0.000 2.460 324 Q HA -0.187 3.927 4.340 -0.377 0.000 0.311 324 Q C -1.340 174.939 176.000 0.465 0.000 1.396 324 Q CA 0.557 56.513 55.803 0.255 0.000 0.838 324 Q CB -1.584 27.292 28.738 0.230 0.000 1.140 324 Q HN 0.687 nan 8.270 nan 0.000 0.415 325 W N 1.287 122.708 121.300 0.200 0.000 2.739 325 W HA 0.412 4.818 4.660 -0.423 0.000 0.331 325 W C 0.173 176.857 176.519 0.275 0.000 1.049 325 W CA -1.142 56.333 57.345 0.216 0.000 1.234 325 W CB 1.116 30.724 29.460 0.248 0.000 1.404 325 W HN -0.067 nan 8.180 nan 0.000 0.477 326 K N 2.765 123.333 120.400 0.279 0.000 2.382 326 K HA -0.020 4.074 4.320 -0.377 0.000 0.275 326 K C -0.252 176.426 176.600 0.130 0.000 1.009 326 K CA -0.400 55.983 56.287 0.160 0.000 0.970 326 K CB 0.563 33.080 32.500 0.028 0.000 0.934 326 K HN 0.365 nan 8.250 nan 0.000 0.479 327 Y N 2.638 122.847 120.300 -0.152 0.000 2.712 327 Y HA -0.082 4.469 4.550 0.001 0.000 0.333 327 Y C -0.228 175.373 175.900 -0.500 0.000 1.225 327 Y CA 0.524 58.258 58.100 -0.609 0.000 1.499 327 Y CB 0.491 38.682 38.460 -0.448 0.000 1.288 327 Y HN 0.416 nan 8.280 nan 0.000 0.575 328 R N 4.877 124.494 120.500 -1.471 0.000 2.476 328 R HA 0.217 4.331 4.340 -0.377 0.000 0.305 328 R C -0.553 175.060 176.300 -1.144 0.000 0.965 328 R CA -1.008 54.555 56.100 -0.896 0.000 0.867 328 R CB 1.345 31.455 30.300 -0.316 0.000 1.176 328 R HN 0.645 nan 8.270 nan 0.000 0.447 329 E N 2.985 122.715 120.200 -0.784 0.000 2.436 329 E HA -0.044 4.079 4.350 -0.377 0.000 0.262 329 E C -1.615 174.765 176.600 -0.366 0.000 1.063 329 E CA -1.396 54.709 56.400 -0.491 0.000 0.944 329 E CB 0.470 30.026 29.700 -0.241 0.000 0.950 329 E HN 0.315 nan 8.360 nan 0.000 0.444 330 P HA -0.233 nan 4.420 nan 0.000 0.215 330 P C 1.140 178.305 177.300 -0.225 0.000 1.157 330 P CA 2.188 65.162 63.100 -0.210 0.000 0.874 330 P CB 0.076 31.706 31.700 -0.115 0.000 0.790 331 K N -1.058 119.231 120.400 -0.185 0.000 2.442 331 K HA -0.124 3.970 4.320 -0.377 0.000 0.199 331 K C 0.460 176.959 176.600 -0.168 0.000 1.044 331 K CA 1.518 57.707 56.287 -0.164 0.000 0.941 331 K CB -0.552 31.866 32.500 -0.137 0.000 0.759 331 K HN 0.136 nan 8.250 nan 0.000 0.472 332 D N 0.948 121.224 120.400 -0.207 0.000 2.424 332 D HA 0.083 4.497 4.640 -0.377 0.000 0.220 332 D C 0.401 176.575 176.300 -0.210 0.000 1.150 332 D CA 0.026 53.915 54.000 -0.186 0.000 0.831 332 D CB 0.546 41.234 40.800 -0.186 0.000 0.981 332 D HN 0.269 nan 8.370 nan 0.000 0.500 333 R N -0.074 120.242 120.500 -0.306 0.000 2.507 333 R HA 0.204 4.318 4.340 -0.377 0.000 0.298 333 R C 0.290 176.460 176.300 -0.217 0.000 0.999 333 R CA -0.095 55.711 56.100 -0.490 0.000 1.082 333 R CB 0.605 30.259 30.300 -1.076 0.000 1.246 333 R HN -0.186 nan 8.270 nan 0.000 0.553 334 S N 2.020 117.649 115.700 -0.117 0.000 3.869 334 S HA 0.120 4.364 4.470 -0.377 0.000 0.241 334 S C -0.081 174.523 174.600 0.007 0.000 1.363 334 S CA -0.085 58.085 58.200 -0.050 0.000 0.894 334 S CB 0.044 63.206 63.200 -0.063 0.000 1.519 334 S HN 0.219 nan 8.310 nan 0.000 0.470 335 E N 0.000 120.243 120.200 0.071 0.000 2.725 335 E HA 0.000 4.124 4.350 -0.377 0.000 0.291 335 E CA 0.000 56.450 56.400 0.084 0.000 0.976 335 E CB 0.000 29.789 29.700 0.148 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440