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 1f5q_1_B DATA FIRST_RESID 6 DATA SEQUENCE FQGFLDSSLL NEEDCRQMIY RSEREHDARM VGVNVDQHFT SQYRKVLTTW DATA SEQUENCE MFCVCKDLRQ DNNVFPLAVA LLDELFLSTR IDRENYQSTA AVALHIAGKV DATA SEQUENCE RAYMPIKATQ LAYLCGGATT ADKLLTLEVK SLDTLSWVAD RCLSTDLICY DATA SEQUENCE ILHIMHAPRE DYLNIYNLCR PKIFCALCDG RSAMKRPVLI TLACMHLTMN DATA SEQUENCE QKYDYYENRI DGVCKSLYIT KEELHQCCDL VDIAIVSFDE NYFKINA 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.783 175.800 -0.028 0.000 0.967 6 F CA 0.000 58.011 58.000 0.018 0.000 1.383 6 F CB 0.000 39.026 39.000 0.044 0.000 1.145 7 Q N 1.577 121.353 119.800 -0.041 0.000 2.375 7 Q HA 0.660 5.000 4.340 0.001 0.000 0.316 7 Q C 1.645 177.598 176.000 -0.077 0.000 0.927 7 Q CA 0.412 56.177 55.803 -0.065 0.000 1.029 7 Q CB 0.350 29.050 28.738 -0.063 0.000 1.202 7 Q HN 3.105 nan 8.270 nan 0.000 0.431 8 G N -0.142 108.592 108.800 -0.109 0.000 2.680 8 G HA2 -0.083 3.878 3.960 0.001 0.000 0.222 8 G HA3 -0.083 3.878 3.960 0.001 0.000 0.222 8 G C -0.396 174.511 174.900 0.012 0.000 1.460 8 G CA 0.077 45.099 45.100 -0.130 0.000 1.275 8 G HN 0.942 nan 8.290 nan 0.000 0.506 9 F N 3.101 122.961 119.950 -0.150 0.000 2.566 9 F HA 0.579 5.107 4.527 0.001 0.000 0.347 9 F C 0.595 176.309 175.800 -0.143 0.000 1.515 9 F CA -1.481 56.438 58.000 -0.135 0.000 1.103 9 F CB -0.229 38.701 39.000 -0.117 0.000 1.385 9 F HN 0.408 nan 8.300 nan 0.000 0.560 10 L N 2.804 123.990 121.223 -0.063 0.000 2.543 10 L HA 0.046 4.386 4.340 0.001 0.000 0.285 10 L C 0.426 177.154 176.870 -0.237 0.000 1.236 10 L CA 0.470 55.230 54.840 -0.134 0.000 0.871 10 L CB 0.119 42.131 42.059 -0.079 0.000 1.121 10 L HN 0.365 nan 8.230 nan 0.000 0.501 11 D N 1.386 121.655 120.400 -0.219 0.000 2.699 11 D HA -0.149 4.492 4.640 0.001 0.000 0.239 11 D C 0.694 176.781 176.300 -0.355 0.000 1.136 11 D CA 1.133 54.996 54.000 -0.228 0.000 0.668 11 D CB -1.062 39.641 40.800 -0.162 0.000 1.060 11 D HN 0.830 nan 8.370 nan 0.000 0.429 12 S N -3.182 112.237 115.700 -0.468 0.000 2.733 12 S HA 0.201 4.671 4.470 0.001 0.000 0.247 12 S C 1.593 175.923 174.600 -0.451 0.000 1.043 12 S CA -0.019 57.783 58.200 -0.664 0.000 1.066 12 S CB 0.968 63.342 63.200 -1.377 0.000 1.045 12 S HN 0.096 nan 8.310 nan 0.000 0.586 13 S N 2.529 118.068 115.700 -0.269 0.000 2.400 13 S HA 0.106 4.576 4.470 0.001 0.000 0.232 13 S C 1.397 175.952 174.600 -0.075 0.000 1.025 13 S CA 1.129 59.246 58.200 -0.139 0.000 0.993 13 S CB -0.471 62.670 63.200 -0.098 0.000 0.808 13 S HN 0.565 nan 8.310 nan 0.000 0.478 14 L N 1.118 122.280 121.223 -0.102 0.000 2.591 14 L HA 0.228 4.568 4.340 0.001 0.000 0.228 14 L C 0.175 177.027 176.870 -0.030 0.000 1.133 14 L CA -0.093 54.719 54.840 -0.047 0.000 0.880 14 L CB -0.513 41.516 42.059 -0.050 0.000 1.033 14 L HN 0.177 nan 8.230 nan 0.000 0.450 15 L N 1.631 122.795 121.223 -0.098 0.000 2.426 15 L HA 0.095 4.436 4.340 0.001 0.000 0.271 15 L C -0.009 176.997 176.870 0.227 0.000 1.169 15 L CA -0.118 54.685 54.840 -0.063 0.000 0.836 15 L CB 0.552 42.398 42.059 -0.356 0.000 1.112 15 L HN 0.317 nan 8.230 nan 0.000 0.465 16 N N -0.114 118.692 118.700 0.177 0.000 2.272 16 N HA 0.151 4.892 4.740 0.001 0.000 0.305 16 N C 0.298 175.902 175.510 0.156 0.000 1.103 16 N CA -0.960 52.199 53.050 0.181 0.000 0.791 16 N CB 1.113 39.661 38.487 0.102 0.000 1.356 16 N HN 0.601 nan 8.380 nan 0.000 0.486 17 E N 0.216 120.482 120.200 0.110 0.000 2.217 17 E HA -0.443 3.907 4.350 0.001 0.000 0.219 17 E C 0.993 177.621 176.600 0.046 0.000 1.070 17 E CA 2.148 58.595 56.400 0.078 0.000 0.889 17 E CB -0.025 29.705 29.700 0.050 0.000 0.768 17 E HN 0.718 nan 8.360 nan 0.000 0.465 18 E N 0.666 120.882 120.200 0.027 0.000 2.118 18 E HA -0.204 4.146 4.350 0.001 0.000 0.195 18 E C 1.537 178.103 176.600 -0.057 0.000 0.992 18 E CA 1.847 58.233 56.400 -0.023 0.000 0.804 18 E CB -0.235 29.465 29.700 0.000 0.000 0.741 18 E HN 0.419 nan 8.360 nan 0.000 0.458 19 D N -0.699 119.704 120.400 0.005 0.000 2.117 19 D HA -0.142 4.498 4.640 0.001 0.000 0.198 19 D C 2.008 178.314 176.300 0.010 0.000 0.982 19 D CA 1.313 55.318 54.000 0.009 0.000 0.828 19 D CB -0.575 40.254 40.800 0.050 0.000 0.967 19 D HN 0.301 nan 8.370 nan 0.000 0.464 20 C N 0.721 120.087 119.300 0.109 0.000 2.422 20 C HA -0.026 4.434 4.460 0.001 0.000 0.279 20 C C 2.663 177.593 174.990 -0.100 0.000 1.305 20 C CA 0.164 59.302 59.018 0.200 0.000 1.757 20 C CB -0.840 27.104 27.740 0.339 0.000 1.962 20 C HN 0.318 nan 8.230 nan 0.000 0.499 21 R N 0.144 120.514 120.500 -0.215 0.000 2.090 21 R HA -0.096 4.245 4.340 0.001 0.000 0.228 21 R C 2.432 178.161 176.300 -0.951 0.000 1.110 21 R CA 0.925 56.696 56.100 -0.547 0.000 0.973 21 R CB -0.202 29.774 30.300 -0.540 0.000 0.869 21 R HN 0.516 nan 8.270 nan 0.000 0.440 22 Q N 0.143 119.588 119.800 -0.593 0.000 2.096 22 Q HA -0.188 4.152 4.340 0.001 0.000 0.204 22 Q C 1.959 177.803 176.000 -0.258 0.000 0.982 22 Q CA 1.449 57.015 55.803 -0.396 0.000 0.850 22 Q CB -0.224 28.415 28.738 -0.165 0.000 0.901 22 Q HN 0.201 nan 8.270 nan 0.000 0.422 23 M N 0.052 119.470 119.600 -0.303 0.000 2.132 23 M HA -0.052 4.428 4.480 0.001 0.000 0.263 23 M C 1.887 178.033 176.300 -0.257 0.000 1.065 23 M CA 1.223 56.311 55.300 -0.353 0.000 1.122 23 M CB -0.324 31.789 32.600 -0.813 0.000 1.365 23 M HN 0.135 nan 8.290 nan 0.000 0.411 24 I N -1.389 119.038 120.570 -0.239 0.000 2.252 24 I HA -0.343 3.828 4.170 0.001 0.000 0.245 24 I C 1.893 178.080 176.117 0.117 0.000 1.102 24 I CA 1.362 62.622 61.300 -0.067 0.000 1.385 24 I CB -0.539 37.444 38.000 -0.028 0.000 1.064 24 I HN 0.310 nan 8.210 nan 0.000 0.414 25 Y N 0.180 120.452 120.300 -0.046 0.000 2.333 25 Y HA -0.245 4.306 4.550 0.001 0.000 0.290 25 Y C 2.788 178.681 175.900 -0.012 0.000 1.144 25 Y CA 0.360 58.451 58.100 -0.016 0.000 1.228 25 Y CB -0.296 38.160 38.460 -0.007 0.000 0.985 25 Y HN 0.165 nan 8.280 nan 0.000 0.542 26 R N 0.897 121.468 120.500 0.119 0.000 2.115 26 R HA -0.122 4.219 4.340 0.001 0.000 0.226 26 R C 2.254 178.585 176.300 0.051 0.000 1.100 26 R CA 1.401 57.538 56.100 0.062 0.000 0.980 26 R CB -0.162 30.144 30.300 0.009 0.000 0.875 26 R HN 0.292 nan 8.270 nan 0.000 0.445 27 S N -0.230 115.494 115.700 0.039 0.000 2.470 27 S HA 0.019 4.489 4.470 0.001 0.000 0.225 27 S C 1.506 176.154 174.600 0.080 0.000 1.006 27 S CA 0.174 58.401 58.200 0.046 0.000 0.934 27 S CB 0.200 63.411 63.200 0.018 0.000 0.778 27 S HN 0.257 nan 8.310 nan 0.000 0.517 28 E N 1.965 122.216 120.200 0.085 0.000 2.047 28 E HA -0.012 4.338 4.350 0.001 0.000 0.191 28 E C 2.303 178.972 176.600 0.116 0.000 0.987 28 E CA 0.818 57.272 56.400 0.090 0.000 0.799 28 E CB -0.257 29.492 29.700 0.082 0.000 0.752 28 E HN 0.577 nan 8.360 nan 0.000 0.449 29 R N 0.598 121.152 120.500 0.090 0.000 2.092 29 R HA -0.092 4.248 4.340 0.001 0.000 0.231 29 R C 2.263 178.604 176.300 0.068 0.000 1.119 29 R CA 1.114 57.256 56.100 0.071 0.000 0.970 29 R CB -0.082 30.253 30.300 0.058 0.000 0.864 29 R HN 0.254 nan 8.270 nan 0.000 0.440 30 E N -0.832 119.412 120.200 0.074 0.000 2.106 30 E HA -0.228 4.123 4.350 0.001 0.000 0.192 30 E C 1.806 178.448 176.600 0.069 0.000 0.984 30 E CA 1.220 57.656 56.400 0.059 0.000 0.806 30 E CB -0.165 29.569 29.700 0.055 0.000 0.750 30 E HN 0.441 nan 8.360 nan 0.000 0.458 31 H N 1.330 120.408 119.070 0.013 0.000 2.321 31 H HA -0.130 4.427 4.556 0.001 0.000 0.300 31 H C 1.511 176.843 175.328 0.007 0.000 1.087 31 H CA 2.063 58.115 56.048 0.007 0.000 1.319 31 H CB 0.064 29.825 29.762 -0.001 0.000 1.379 31 H HN 0.033 nan 8.280 nan 0.000 0.501 32 D N 0.336 120.763 120.400 0.045 0.000 2.084 32 D HA -0.140 4.500 4.640 0.001 0.000 0.194 32 D C 2.324 178.592 176.300 -0.053 0.000 0.990 32 D CA 1.592 55.584 54.000 -0.013 0.000 0.826 32 D CB -0.903 39.922 40.800 0.043 0.000 0.971 32 D HN 0.549 nan 8.370 nan 0.000 0.453 33 A N 0.710 123.518 122.820 -0.020 0.000 1.948 33 A HA -0.220 4.101 4.320 0.001 0.000 0.220 33 A C 2.150 179.710 177.584 -0.039 0.000 1.177 33 A CA 1.723 53.748 52.037 -0.020 0.000 0.636 33 A CB -0.557 18.441 19.000 -0.004 0.000 0.815 33 A HN 0.160 nan 8.150 nan 0.000 0.449 34 R N -2.153 118.310 120.500 -0.062 0.000 2.275 34 R HA 0.132 4.473 4.340 0.001 0.000 0.199 34 R C 1.579 177.827 176.300 -0.087 0.000 0.989 34 R CA 1.057 57.121 56.100 -0.060 0.000 1.016 34 R CB -0.102 30.172 30.300 -0.044 0.000 0.918 34 R HN 0.455 nan 8.270 nan 0.000 0.473 35 M N -0.604 118.900 119.600 -0.161 0.000 2.567 35 M HA 0.099 4.579 4.480 0.001 0.000 0.261 35 M C 0.718 176.979 176.300 -0.064 0.000 1.180 35 M CA 0.627 55.829 55.300 -0.162 0.000 1.143 35 M CB 1.038 33.434 32.600 -0.340 0.000 1.319 35 M HN -0.167 nan 8.290 nan 0.000 0.490 36 V N 1.332 121.217 119.914 -0.049 0.000 3.394 36 V HA 0.129 4.249 4.120 0.001 0.000 0.340 36 V C 1.216 177.304 176.094 -0.010 0.000 1.174 36 V CA 0.294 62.581 62.300 -0.021 0.000 1.368 36 V CB -2.346 29.467 31.823 -0.017 0.000 1.111 36 V HN 0.464 nan 8.190 nan 0.000 0.420 37 G N 0.126 108.924 108.800 -0.003 0.000 2.485 37 G HA2 0.392 4.352 3.960 0.001 0.000 0.260 37 G HA3 0.392 4.352 3.960 0.001 0.000 0.260 37 G C -0.388 174.523 174.900 0.019 0.000 1.459 37 G CA -0.280 44.822 45.100 0.005 0.000 1.060 37 G HN 0.198 nan 8.290 nan 0.000 0.546 38 V N 0.605 120.533 119.914 0.025 0.000 2.448 38 V HA 0.306 4.427 4.120 0.001 0.000 0.295 38 V C -0.361 175.773 176.094 0.065 0.000 1.025 38 V CA -0.645 61.677 62.300 0.037 0.000 0.859 38 V CB 0.992 32.830 31.823 0.025 0.000 0.988 38 V HN 0.850 nan 8.190 nan 0.000 0.431 39 N N 2.241 120.986 118.700 0.075 0.000 2.714 39 N HA -0.166 4.574 4.740 0.001 0.000 0.253 39 N C 0.775 176.372 175.510 0.145 0.000 1.024 39 N CA 0.760 53.871 53.050 0.102 0.000 0.726 39 N CB -1.002 37.553 38.487 0.114 0.000 0.908 39 N HN 0.461 nan 8.380 nan 0.000 0.542 40 V N -0.000 120.004 119.914 0.150 0.000 2.219 40 V HA -0.334 3.787 4.120 0.001 0.000 0.248 40 V C 1.726 178.044 176.094 0.373 0.000 1.053 40 V CA 2.514 64.968 62.300 0.257 0.000 1.009 40 V CB -0.417 31.515 31.823 0.181 0.000 0.636 40 V HN 0.480 nan 8.190 nan 0.000 0.445 41 D N -0.819 119.720 120.400 0.232 0.000 2.149 41 D HA -0.242 4.399 4.640 0.001 0.000 0.198 41 D C 2.179 178.587 176.300 0.180 0.000 0.990 41 D CA 1.482 55.604 54.000 0.204 0.000 0.839 41 D CB -0.216 40.644 40.800 0.101 0.000 0.948 41 D HN 0.526 nan 8.370 nan 0.000 0.460 42 Q N -0.731 119.155 119.800 0.143 0.000 2.124 42 Q HA -0.247 4.093 4.340 0.001 0.000 0.202 42 Q C 1.917 177.944 176.000 0.046 0.000 0.977 42 Q CA 1.360 57.221 55.803 0.097 0.000 0.850 42 Q CB 0.009 28.817 28.738 0.116 0.000 0.901 42 Q HN 0.481 nan 8.270 nan 0.000 0.429 43 H N -0.998 118.054 119.070 -0.029 0.000 2.363 43 H HA -0.085 4.471 4.556 0.001 0.000 0.301 43 H C 1.211 176.262 175.328 -0.462 0.000 1.074 43 H CA 1.934 57.833 56.048 -0.247 0.000 1.354 43 H CB -0.171 29.407 29.762 -0.307 0.000 1.397 43 H HN 0.266 nan 8.280 nan 0.000 0.516 44 F N 0.018 119.877 119.950 -0.152 0.000 2.407 44 F HA -0.062 4.465 4.527 0.001 0.000 0.299 44 F C 2.562 178.226 175.800 -0.227 0.000 1.097 44 F CA 1.380 59.259 58.000 -0.201 0.000 1.422 44 F CB -0.233 38.735 39.000 -0.053 0.000 1.067 44 F HN 0.361 nan 8.300 nan 0.000 0.539 45 T N -3.061 111.464 114.554 -0.049 0.000 3.057 45 T HA 0.064 4.414 4.350 0.001 0.000 0.254 45 T C 1.091 175.689 174.700 -0.169 0.000 1.094 45 T CA 0.235 62.291 62.100 -0.073 0.000 1.088 45 T CB -0.764 68.095 68.868 -0.015 0.000 0.934 45 T HN 0.147 nan 8.240 nan 0.000 0.497 46 S N 1.083 116.595 115.700 -0.315 0.000 2.560 46 S HA 0.063 4.534 4.470 0.001 0.000 0.276 46 S C 1.029 175.408 174.600 -0.368 0.000 1.350 46 S CA -0.414 57.550 58.200 -0.393 0.000 1.024 46 S CB 0.711 63.426 63.200 -0.808 0.000 0.864 46 S HN 0.496 nan 8.310 nan 0.000 0.536 47 Q N 0.334 120.027 119.800 -0.179 0.000 2.269 47 Q HA 0.004 4.344 4.340 0.001 0.000 0.201 47 Q C 1.669 177.679 176.000 0.015 0.000 0.946 47 Q CA 1.079 56.869 55.803 -0.021 0.000 0.877 47 Q CB -0.234 28.570 28.738 0.109 0.000 0.963 47 Q HN 1.053 nan 8.270 nan 0.000 0.472 48 Y N -0.619 119.701 120.300 0.032 0.000 2.373 48 Y HA 0.006 4.557 4.550 0.001 0.000 0.293 48 Y C 1.881 177.732 175.900 -0.082 0.000 1.129 48 Y CA 0.707 58.837 58.100 0.051 0.000 1.226 48 Y CB -0.381 38.176 38.460 0.162 0.000 1.000 48 Y HN -0.137 nan 8.280 nan 0.000 0.549 49 R N 1.144 121.204 120.500 -0.734 0.000 2.148 49 R HA -0.057 4.283 4.340 0.001 0.000 0.223 49 R C 1.806 177.964 176.300 -0.236 0.000 1.088 49 R CA 1.072 56.806 56.100 -0.608 0.000 0.985 49 R CB 0.012 29.713 30.300 -0.999 0.000 0.880 49 R HN 0.399 nan 8.270 nan 0.000 0.451 50 K N -0.265 120.028 120.400 -0.178 0.000 2.025 50 K HA -0.060 4.260 4.320 0.001 0.000 0.207 50 K C 1.991 178.685 176.600 0.156 0.000 1.049 50 K CA 1.412 57.628 56.287 -0.118 0.000 0.933 50 K CB -0.027 32.227 32.500 -0.409 0.000 0.714 50 K HN -0.010 nan 8.250 nan 0.000 0.438 51 V N 1.626 121.734 119.914 0.323 0.000 2.295 51 V HA -0.234 3.887 4.120 0.001 0.000 0.246 51 V C 2.194 178.508 176.094 0.367 0.000 1.049 51 V CA 1.466 64.034 62.300 0.447 0.000 1.024 51 V CB -0.398 31.642 31.823 0.360 0.000 0.648 51 V HN 0.178 nan 8.190 nan 0.000 0.447 52 L N 0.818 122.193 121.223 0.253 0.000 2.042 52 L HA -0.164 4.177 4.340 0.001 0.000 0.210 52 L C 2.822 179.888 176.870 0.326 0.000 1.076 52 L CA 2.768 57.761 54.840 0.255 0.000 0.749 52 L CB -1.507 40.640 42.059 0.148 0.000 0.893 52 L HN 0.664 nan 8.230 nan 0.000 0.432 53 T N -4.848 109.857 114.554 0.252 0.000 2.942 53 T HA -0.133 4.218 4.350 0.001 0.000 0.265 53 T C 1.779 176.756 174.700 0.461 0.000 1.062 53 T CA 1.316 63.616 62.100 0.334 0.000 1.139 53 T CB -0.853 68.161 68.868 0.244 0.000 0.883 53 T HN 0.440 nan 8.240 nan 0.000 0.468 54 T N -2.668 112.123 114.554 0.395 0.000 3.023 54 T HA -0.042 4.309 4.350 0.001 0.000 0.266 54 T C 1.570 176.471 174.700 0.336 0.000 1.093 54 T CA 0.529 62.878 62.100 0.414 0.000 1.129 54 T CB -0.715 68.393 68.868 0.399 0.000 0.899 54 T HN 0.613 nan 8.240 nan 0.000 0.491 55 W N 1.945 123.210 121.300 -0.058 0.000 2.413 55 W HA 0.164 4.824 4.660 0.001 0.000 0.315 55 W C 2.175 178.547 176.519 -0.245 0.000 1.186 55 W CA 0.898 57.846 57.345 -0.661 0.000 1.326 55 W CB -0.373 28.770 29.460 -0.528 0.000 1.153 55 W HN 0.112 nan 8.180 nan 0.000 0.489 56 M N -0.310 119.259 119.600 -0.053 0.000 2.144 56 M HA -0.207 4.274 4.480 0.001 0.000 0.260 56 M C 2.197 178.412 176.300 -0.142 0.000 1.067 56 M CA 2.099 57.273 55.300 -0.210 0.000 1.095 56 M CB -1.049 31.689 32.600 0.230 0.000 1.365 56 M HN 0.156 nan 8.290 nan 0.000 0.406 57 F N 0.157 120.044 119.950 -0.105 0.000 2.102 57 F HA -0.262 4.265 4.527 0.001 0.000 0.298 57 F C 2.595 178.241 175.800 -0.258 0.000 1.105 57 F CA 1.773 59.547 58.000 -0.376 0.000 1.239 57 F CB -0.544 38.260 39.000 -0.327 0.000 0.991 57 F HN 0.199 nan 8.300 nan 0.000 0.474 58 C N -0.230 119.016 119.300 -0.090 0.000 2.446 58 C HA -0.088 4.373 4.460 0.001 0.000 0.277 58 C C 2.740 177.551 174.990 -0.299 0.000 1.275 58 C CA 1.320 60.279 59.018 -0.097 0.000 1.727 58 C CB -1.271 26.530 27.740 0.102 0.000 2.010 58 C HN 0.402 nan 8.230 nan 0.000 0.486 59 V N 0.015 119.630 119.914 -0.498 0.000 2.343 59 V HA -0.242 3.879 4.120 0.001 0.000 0.247 59 V C 2.615 178.517 176.094 -0.320 0.000 1.051 59 V CA 2.376 64.386 62.300 -0.482 0.000 1.036 59 V CB -0.954 30.384 31.823 -0.807 0.000 0.654 59 V HN 0.735 nan 8.190 nan 0.000 0.451 60 C N -0.526 118.569 119.300 -0.341 0.000 2.440 60 C HA -0.120 4.341 4.460 0.001 0.000 0.278 60 C C 2.786 177.621 174.990 -0.258 0.000 1.295 60 C CA 1.261 60.129 59.018 -0.251 0.000 1.738 60 C CB -0.813 26.787 27.740 -0.233 0.000 1.987 60 C HN 0.582 nan 8.230 nan 0.000 0.492 61 K N 0.720 120.893 120.400 -0.379 0.000 2.062 61 K HA -0.128 4.192 4.320 0.001 0.000 0.205 61 K C 1.534 178.051 176.600 -0.139 0.000 1.051 61 K CA 1.502 57.620 56.287 -0.282 0.000 0.941 61 K CB -0.177 32.119 32.500 -0.341 0.000 0.719 61 K HN 0.416 nan 8.250 nan 0.000 0.440 62 D N 1.203 121.528 120.400 -0.125 0.000 2.077 62 D HA -0.166 4.474 4.640 0.001 0.000 0.193 62 D C 1.849 178.122 176.300 -0.044 0.000 0.989 62 D CA 1.162 55.127 54.000 -0.058 0.000 0.831 62 D CB -0.254 40.521 40.800 -0.042 0.000 0.979 62 D HN 0.232 nan 8.370 nan 0.000 0.449 63 L N 0.334 121.522 121.223 -0.058 0.000 2.642 63 L HA 0.007 4.347 4.340 0.001 0.000 0.236 63 L C 0.123 176.981 176.870 -0.019 0.000 1.169 63 L CA 0.281 55.103 54.840 -0.030 0.000 0.851 63 L CB -0.498 41.541 42.059 -0.032 0.000 0.968 63 L HN 0.074 nan 8.230 nan 0.000 0.453 64 R N 0.657 121.137 120.500 -0.033 0.000 3.205 64 R HA -0.147 4.193 4.340 0.001 0.000 0.249 64 R C -0.132 176.174 176.300 0.009 0.000 0.937 64 R CA 0.165 56.256 56.100 -0.014 0.000 0.641 64 R CB -1.315 28.989 30.300 0.006 0.000 1.114 64 R HN 0.389 nan 8.270 nan 0.000 0.451 65 Q N 1.023 120.821 119.800 -0.003 0.000 2.256 65 Q HA 0.098 4.438 4.340 0.001 0.000 0.232 65 Q C 0.452 176.493 176.000 0.068 0.000 0.965 65 Q CA -0.345 55.477 55.803 0.031 0.000 0.908 65 Q CB 0.627 29.374 28.738 0.014 0.000 1.209 65 Q HN 0.219 nan 8.270 nan 0.000 0.489 66 D N 1.068 121.525 120.400 0.094 0.000 2.506 66 D HA -0.131 4.510 4.640 0.001 0.000 0.234 66 D C 0.337 176.731 176.300 0.156 0.000 1.143 66 D CA 0.334 54.406 54.000 0.119 0.000 0.871 66 D CB 0.652 41.526 40.800 0.123 0.000 1.190 66 D HN 0.347 nan 8.370 nan 0.000 0.459 67 N N 2.829 121.648 118.700 0.200 0.000 2.571 67 N HA -0.085 4.655 4.740 0.001 0.000 0.189 67 N C 0.219 175.981 175.510 0.421 0.000 1.154 67 N CA 0.202 53.453 53.050 0.335 0.000 0.907 67 N CB 0.107 38.785 38.487 0.318 0.000 0.977 67 N HN 0.389 nan 8.380 nan 0.000 0.449 68 N N -0.497 118.366 118.700 0.272 0.000 2.205 68 N HA 0.062 4.802 4.740 0.001 0.000 0.201 68 N C 1.601 177.191 175.510 0.133 0.000 1.128 68 N CA 0.019 53.206 53.050 0.229 0.000 0.867 68 N CB 0.616 39.222 38.487 0.199 0.000 0.996 68 N HN -0.047 nan 8.380 nan 0.000 0.503 69 V N 0.695 120.686 119.914 0.128 0.000 2.270 69 V HA -0.184 3.937 4.120 0.001 0.000 0.245 69 V C 2.005 178.127 176.094 0.047 0.000 1.043 69 V CA 1.344 63.690 62.300 0.077 0.000 1.014 69 V CB -0.650 31.218 31.823 0.075 0.000 0.645 69 V HN 0.201 nan 8.190 nan 0.000 0.447 70 F N 2.291 122.176 119.950 -0.108 0.000 2.095 70 F HA -0.099 4.429 4.527 0.001 0.000 0.298 70 F C -0.137 175.527 175.800 -0.225 0.000 1.104 70 F CA 1.968 59.849 58.000 -0.197 0.000 1.232 70 F CB -1.764 37.038 39.000 -0.329 0.000 0.987 70 F HN 0.233 nan 8.300 nan 0.000 0.475 71 P HA -0.200 nan 4.420 nan 0.000 0.215 71 P C 1.982 179.113 177.300 -0.282 0.000 1.157 71 P CA 1.634 64.461 63.100 -0.455 0.000 0.868 71 P CB -0.167 31.456 31.700 -0.129 0.000 0.788 72 L N -0.367 120.773 121.223 -0.139 0.000 2.056 72 L HA -0.038 4.303 4.340 0.001 0.000 0.207 72 L C 2.227 179.039 176.870 -0.097 0.000 1.078 72 L CA 1.975 56.769 54.840 -0.076 0.000 0.749 72 L CB -1.589 40.459 42.059 -0.017 0.000 0.901 72 L HN -0.131 nan 8.230 nan 0.000 0.433 73 A N -1.085 121.667 122.820 -0.113 0.000 1.986 73 A HA -0.180 4.140 4.320 0.001 0.000 0.220 73 A C 2.239 179.759 177.584 -0.106 0.000 1.171 73 A CA 2.161 54.153 52.037 -0.074 0.000 0.640 73 A CB -1.085 17.893 19.000 -0.035 0.000 0.811 73 A HN 0.345 nan 8.150 nan 0.000 0.451 74 V N -0.602 119.161 119.914 -0.252 0.000 2.407 74 V HA -0.141 3.979 4.120 0.001 0.000 0.245 74 V C 2.998 179.037 176.094 -0.092 0.000 1.041 74 V CA 1.636 63.802 62.300 -0.224 0.000 1.040 74 V CB -1.080 30.473 31.823 -0.449 0.000 0.671 74 V HN 0.602 nan 8.190 nan 0.000 0.455 75 A N -0.246 122.522 122.820 -0.086 0.000 1.972 75 A HA -0.115 4.206 4.320 0.001 0.000 0.219 75 A C 2.184 179.767 177.584 -0.002 0.000 1.169 75 A CA 1.591 53.618 52.037 -0.017 0.000 0.635 75 A CB -0.434 18.557 19.000 -0.014 0.000 0.810 75 A HN 0.509 nan 8.150 nan 0.000 0.446 76 L N -1.374 119.840 121.223 -0.015 0.000 2.179 76 L HA -0.037 4.304 4.340 0.001 0.000 0.208 76 L C 2.434 179.315 176.870 0.019 0.000 1.096 76 L CA 0.497 55.333 54.840 -0.007 0.000 0.779 76 L CB -0.332 41.718 42.059 -0.015 0.000 0.922 76 L HN 0.413 nan 8.230 nan 0.000 0.443 77 L N -0.092 121.160 121.223 0.049 0.000 2.056 77 L HA -0.173 4.168 4.340 0.001 0.000 0.207 77 L C 2.053 179.023 176.870 0.168 0.000 1.078 77 L CA 1.802 56.729 54.840 0.144 0.000 0.749 77 L CB -0.533 41.612 42.059 0.143 0.000 0.901 77 L HN 0.171 nan 8.230 nan 0.000 0.433 78 D N -0.473 119.953 120.400 0.045 0.000 2.097 78 D HA -0.233 4.407 4.640 0.001 0.000 0.195 78 D C 2.015 178.271 176.300 -0.074 0.000 0.989 78 D CA 1.434 55.395 54.000 -0.065 0.000 0.827 78 D CB 0.037 40.863 40.800 0.044 0.000 0.966 78 D HN 0.524 nan 8.370 nan 0.000 0.456 79 E N 0.181 120.370 120.200 -0.019 0.000 2.150 79 E HA -0.099 4.251 4.350 0.001 0.000 0.193 79 E C 2.312 178.877 176.600 -0.059 0.000 0.985 79 E CA 0.310 56.689 56.400 -0.036 0.000 0.814 79 E CB 0.024 29.707 29.700 -0.027 0.000 0.752 79 E HN 0.212 nan 8.360 nan 0.000 0.466 80 L N -0.364 120.829 121.223 -0.051 0.000 2.093 80 L HA -0.125 4.216 4.340 0.001 0.000 0.208 80 L C 2.089 178.843 176.870 -0.193 0.000 1.085 80 L CA 0.798 55.569 54.840 -0.115 0.000 0.755 80 L CB -0.244 41.744 42.059 -0.118 0.000 0.904 80 L HN 0.174 nan 8.230 nan 0.000 0.435 81 F N -0.366 119.430 119.950 -0.257 0.000 2.293 81 F HA -0.093 4.435 4.527 0.001 0.000 0.297 81 F C 2.075 177.689 175.800 -0.310 0.000 1.089 81 F CA 1.045 58.844 58.000 -0.336 0.000 1.377 81 F CB -0.055 38.598 39.000 -0.578 0.000 1.051 81 F HN -0.075 nan 8.300 nan 0.000 0.511 82 L N -1.959 119.182 121.223 -0.138 0.000 2.446 82 L HA 0.018 4.359 4.340 0.001 0.000 0.219 82 L C 1.711 178.546 176.870 -0.058 0.000 1.116 82 L CA 0.499 55.283 54.840 -0.093 0.000 0.844 82 L CB -0.297 41.716 42.059 -0.077 0.000 0.970 82 L HN -0.115 nan 8.230 nan 0.000 0.457 83 S N -1.092 114.564 115.700 -0.073 0.000 2.540 83 S HA 0.122 4.593 4.470 0.001 0.000 0.218 83 S C 0.496 175.054 174.600 -0.070 0.000 0.977 83 S CA 0.228 58.391 58.200 -0.061 0.000 0.918 83 S CB 0.151 63.315 63.200 -0.060 0.000 0.806 83 S HN 0.577 nan 8.310 nan 0.000 0.496 84 T N -0.752 113.747 114.554 -0.092 0.000 2.739 84 T HA 0.537 4.887 4.350 0.001 0.000 0.303 84 T C -1.230 173.409 174.700 -0.101 0.000 1.389 84 T CA -1.044 60.999 62.100 -0.095 0.000 1.001 84 T CB 1.469 70.264 68.868 -0.122 0.000 1.436 84 T HN -0.061 nan 8.240 nan 0.000 0.500 85 R N 0.455 120.906 120.500 -0.081 0.000 2.255 85 R HA 0.678 5.019 4.340 0.001 0.000 0.326 85 R C -0.681 175.565 176.300 -0.089 0.000 0.986 85 R CA -0.595 55.469 56.100 -0.061 0.000 0.847 85 R CB 0.892 31.175 30.300 -0.028 0.000 1.111 85 R HN 0.547 nan 8.270 nan 0.000 0.452 86 I N 2.185 122.699 120.570 -0.094 0.000 2.441 86 I HA 0.215 4.386 4.170 0.001 0.000 0.295 86 I C -0.199 175.969 176.117 0.085 0.000 0.994 86 I CA -0.880 60.369 61.300 -0.086 0.000 1.144 86 I CB 2.002 39.792 38.000 -0.349 0.000 1.314 86 I HN 0.370 nan 8.210 nan 0.000 0.445 87 D N 5.095 125.506 120.400 0.018 0.000 2.302 87 D HA 0.147 4.787 4.640 0.001 0.000 0.248 87 D C 1.018 177.192 176.300 -0.211 0.000 1.094 87 D CA -0.296 53.669 54.000 -0.058 0.000 0.897 87 D CB 1.676 42.431 40.800 -0.075 0.000 1.200 87 D HN 0.465 nan 8.370 nan 0.000 0.429 88 R N 1.393 121.584 120.500 -0.515 0.000 2.154 88 R HA -0.218 4.123 4.340 0.001 0.000 0.248 88 R C 1.166 177.096 176.300 -0.617 0.000 1.155 88 R CA 1.601 57.041 56.100 -1.100 0.000 0.979 88 R CB 0.150 30.018 30.300 -0.719 0.000 0.869 88 R HN 0.453 nan 8.270 nan 0.000 0.452 89 E N -0.035 119.985 120.200 -0.300 0.000 2.153 89 E HA -0.136 4.214 4.350 0.001 0.000 0.194 89 E C 1.078 177.617 176.600 -0.101 0.000 0.988 89 E CA 1.117 57.416 56.400 -0.169 0.000 0.811 89 E CB -0.066 29.566 29.700 -0.114 0.000 0.746 89 E HN 0.355 nan 8.360 nan 0.000 0.466 90 N N -0.306 118.360 118.700 -0.057 0.000 2.322 90 N HA 0.032 4.772 4.740 0.001 0.000 0.194 90 N C 0.702 176.291 175.510 0.131 0.000 1.126 90 N CA 0.173 53.230 53.050 0.011 0.000 0.845 90 N CB 0.066 38.543 38.487 -0.017 0.000 0.976 90 N HN 0.366 nan 8.380 nan 0.000 0.475 91 Y N 1.408 121.673 120.300 -0.060 0.000 2.070 91 Y HA -0.297 4.254 4.550 0.001 0.000 0.279 91 Y C 2.712 178.642 175.900 0.049 0.000 1.134 91 Y CA 0.882 59.019 58.100 0.062 0.000 1.113 91 Y CB 0.032 38.536 38.460 0.072 0.000 0.981 91 Y HN 0.079 nan 8.280 nan 0.000 0.487 92 Q N 0.562 120.433 119.800 0.118 0.000 2.112 92 Q HA -0.189 4.152 4.340 0.001 0.000 0.206 92 Q C 2.163 178.101 176.000 -0.104 0.000 0.987 92 Q CA 2.264 57.997 55.803 -0.117 0.000 0.858 92 Q CB -0.467 28.127 28.738 -0.241 0.000 0.905 92 Q HN 0.230 nan 8.270 nan 0.000 0.420 93 S N -0.844 114.837 115.700 -0.031 0.000 2.382 93 S HA -0.132 4.338 4.470 0.001 0.000 0.228 93 S C 1.863 176.483 174.600 0.033 0.000 1.027 93 S CA 1.475 59.670 58.200 -0.009 0.000 0.991 93 S CB -0.490 62.702 63.200 -0.014 0.000 0.823 93 S HN 0.558 nan 8.310 nan 0.000 0.469 94 T N 2.176 116.756 114.554 0.043 0.000 2.746 94 T HA -0.029 4.322 4.350 0.001 0.000 0.267 94 T C 2.097 176.882 174.700 0.141 0.000 1.039 94 T CA 1.191 63.315 62.100 0.040 0.000 1.142 94 T CB -0.439 68.388 68.868 -0.067 0.000 0.866 94 T HN 0.454 nan 8.240 nan 0.000 0.444 95 A N 1.198 124.140 122.820 0.204 0.000 1.972 95 A HA 0.169 4.490 4.320 0.001 0.000 0.219 95 A C 2.552 180.361 177.584 0.375 0.000 1.169 95 A CA 1.741 53.956 52.037 0.296 0.000 0.635 95 A CB -0.849 18.331 19.000 0.301 0.000 0.810 95 A HN 0.509 nan 8.150 nan 0.000 0.446 96 A N -0.770 122.235 122.820 0.308 0.000 1.929 96 A HA 0.116 4.437 4.320 0.001 0.000 0.216 96 A C 2.179 179.897 177.584 0.223 0.000 1.176 96 A CA 1.462 53.705 52.037 0.344 0.000 0.628 96 A CB -0.676 18.476 19.000 0.255 0.000 0.816 96 A HN 0.321 nan 8.150 nan 0.000 0.444 97 V N -0.042 119.964 119.914 0.153 0.000 2.358 97 V HA -0.219 3.902 4.120 0.001 0.000 0.246 97 V C 3.061 179.234 176.094 0.132 0.000 1.047 97 V CA 1.820 64.198 62.300 0.129 0.000 1.035 97 V CB -1.141 30.718 31.823 0.059 0.000 0.658 97 V HN 0.589 nan 8.190 nan 0.000 0.452 98 A N -0.417 122.473 122.820 0.118 0.000 1.940 98 A HA -0.206 4.114 4.320 0.001 0.000 0.219 98 A C 2.150 179.789 177.584 0.092 0.000 1.176 98 A CA 1.936 54.025 52.037 0.088 0.000 0.631 98 A CB -0.549 18.512 19.000 0.103 0.000 0.814 98 A HN 0.412 nan 8.150 nan 0.000 0.446 99 L N -0.892 120.415 121.223 0.140 0.000 2.027 99 L HA -0.137 4.203 4.340 0.001 0.000 0.206 99 L C 2.390 179.338 176.870 0.129 0.000 1.074 99 L CA 2.314 57.226 54.840 0.119 0.000 0.745 99 L CB -0.983 41.156 42.059 0.134 0.000 0.898 99 L HN 0.655 nan 8.230 nan 0.000 0.433 100 H N -0.854 118.250 119.070 0.056 0.000 2.353 100 H HA -0.114 4.443 4.556 0.001 0.000 0.300 100 H C 2.263 177.608 175.328 0.028 0.000 1.090 100 H CA 1.934 58.008 56.048 0.043 0.000 1.327 100 H CB 0.296 30.087 29.762 0.049 0.000 1.383 100 H HN 0.318 nan 8.280 nan 0.000 0.508 101 I N 0.511 121.090 120.570 0.014 0.000 2.353 101 I HA -0.184 3.986 4.170 0.001 0.000 0.248 101 I C 2.903 178.989 176.117 -0.051 0.000 1.119 101 I CA 0.773 62.039 61.300 -0.057 0.000 1.417 101 I CB -0.331 37.653 38.000 -0.027 0.000 1.078 101 I HN 0.243 nan 8.210 nan 0.000 0.421 102 A N 1.045 123.856 122.820 -0.016 0.000 1.930 102 A HA -0.090 4.231 4.320 0.001 0.000 0.217 102 A C 2.430 180.008 177.584 -0.009 0.000 1.175 102 A CA 1.761 53.794 52.037 -0.007 0.000 0.627 102 A CB -1.280 17.722 19.000 0.003 0.000 0.815 102 A HN 0.446 nan 8.150 nan 0.000 0.443 103 G N -0.188 108.597 108.800 -0.026 0.000 2.418 103 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 103 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 103 G C 1.570 176.438 174.900 -0.053 0.000 1.158 103 G CA 0.960 46.042 45.100 -0.030 0.000 0.771 103 G HN 0.566 nan 8.290 nan 0.000 0.545 104 K N -0.138 120.198 120.400 -0.108 0.000 2.442 104 K HA 0.031 4.352 4.320 0.001 0.000 0.198 104 K C 2.156 178.739 176.600 -0.028 0.000 1.044 104 K CA 0.566 56.799 56.287 -0.090 0.000 0.948 104 K CB 0.095 32.522 32.500 -0.121 0.000 0.762 104 K HN 0.306 nan 8.250 nan 0.000 0.472 105 V N 0.170 120.078 119.914 -0.011 0.000 2.690 105 V HA -0.011 4.109 4.120 0.001 0.000 0.240 105 V C 1.709 177.825 176.094 0.037 0.000 1.078 105 V CA 0.887 63.197 62.300 0.017 0.000 1.102 105 V CB 0.071 31.907 31.823 0.020 0.000 0.800 105 V HN 0.151 nan 8.190 nan 0.000 0.479 106 R N 0.254 120.780 120.500 0.042 0.000 2.373 106 R HA 0.451 4.791 4.340 0.001 0.000 0.221 106 R C 0.736 177.085 176.300 0.080 0.000 0.893 106 R CA 0.456 56.597 56.100 0.068 0.000 1.049 106 R CB 0.114 30.461 30.300 0.078 0.000 1.119 106 R HN 0.399 nan 8.270 nan 0.000 0.535 107 A N 0.792 123.648 122.820 0.060 0.000 2.388 107 A HA 0.194 4.514 4.320 0.001 0.000 0.257 107 A C 0.433 178.077 177.584 0.099 0.000 1.095 107 A CA -0.333 51.748 52.037 0.073 0.000 0.791 107 A CB 0.399 19.418 19.000 0.031 0.000 1.029 107 A HN 0.268 nan 8.150 nan 0.000 0.489 108 Y N 2.889 123.199 120.300 0.018 0.000 2.163 108 Y HA 0.152 4.702 4.550 0.001 0.000 0.288 108 Y C 0.936 176.843 175.900 0.012 0.000 1.112 108 Y CA 0.848 58.956 58.100 0.014 0.000 1.104 108 Y CB 0.089 38.557 38.460 0.015 0.000 1.016 108 Y HN 0.473 nan 8.280 nan 0.000 0.497 109 M N 4.814 124.325 119.600 -0.149 0.000 2.220 109 M HA 0.195 4.676 4.480 0.001 0.000 0.343 109 M C -2.360 173.876 176.300 -0.106 0.000 1.470 109 M CA -2.199 52.982 55.300 -0.199 0.000 1.161 109 M CB -0.419 32.159 32.600 -0.036 0.000 1.737 109 M HN 0.165 nan 8.290 nan 0.000 0.464 110 P HA 0.035 nan 4.420 nan 0.000 0.264 110 P C -0.531 176.764 177.300 -0.009 0.000 1.179 110 P CA 0.371 63.433 63.100 -0.063 0.000 0.763 110 P CB 0.562 32.225 31.700 -0.061 0.000 0.806 111 I N 3.255 123.838 120.570 0.022 0.000 2.291 111 I HA 0.160 4.331 4.170 0.001 0.000 0.290 111 I C 0.976 177.214 176.117 0.203 0.000 1.050 111 I CA -0.570 60.784 61.300 0.090 0.000 1.245 111 I CB 0.327 38.385 38.000 0.096 0.000 1.405 111 I HN 0.106 nan 8.210 nan 0.000 0.478 112 K N 4.728 125.210 120.400 0.137 0.000 2.368 112 K HA 0.297 4.617 4.320 0.001 0.000 0.282 112 K C 1.080 177.721 176.600 0.067 0.000 1.035 112 K CA -0.189 56.175 56.287 0.127 0.000 0.973 112 K CB 1.322 33.858 32.500 0.061 0.000 0.957 112 K HN 0.721 nan 8.250 nan 0.000 0.474 113 A N 2.699 125.487 122.820 -0.054 0.000 1.902 113 A HA -0.192 4.128 4.320 0.001 0.000 0.217 113 A C 2.190 179.742 177.584 -0.054 0.000 1.181 113 A CA 2.208 54.111 52.037 -0.225 0.000 0.623 113 A CB -0.999 17.797 19.000 -0.340 0.000 0.818 113 A HN 0.923 nan 8.150 nan 0.000 0.443 114 T N -2.117 112.432 114.554 -0.008 0.000 2.788 114 T HA -0.248 4.103 4.350 0.001 0.000 0.268 114 T C 1.965 176.707 174.700 0.070 0.000 1.044 114 T CA 1.639 63.754 62.100 0.026 0.000 1.139 114 T CB -0.397 68.479 68.868 0.013 0.000 0.867 114 T HN 0.588 nan 8.240 nan 0.000 0.454 115 Q N 0.455 120.294 119.800 0.065 0.000 2.123 115 Q HA 0.082 4.423 4.340 0.001 0.000 0.199 115 Q C 2.339 178.461 176.000 0.203 0.000 0.966 115 Q CA 0.892 56.761 55.803 0.110 0.000 0.845 115 Q CB -0.290 28.487 28.738 0.066 0.000 0.907 115 Q HN 0.575 nan 8.270 nan 0.000 0.439 116 L N 0.027 121.336 121.223 0.144 0.000 2.093 116 L HA -0.117 4.223 4.340 0.001 0.000 0.208 116 L C 2.532 179.514 176.870 0.187 0.000 1.085 116 L CA 0.884 55.832 54.840 0.180 0.000 0.755 116 L CB -0.538 41.602 42.059 0.136 0.000 0.904 116 L HN 0.307 nan 8.230 nan 0.000 0.435 117 A N -0.404 122.492 122.820 0.127 0.000 1.908 117 A HA -0.310 4.011 4.320 0.001 0.000 0.218 117 A C 2.194 179.862 177.584 0.139 0.000 1.181 117 A CA 1.843 53.941 52.037 0.101 0.000 0.627 117 A CB -0.967 18.074 19.000 0.067 0.000 0.818 117 A HN 0.517 nan 8.150 nan 0.000 0.445 118 Y N 0.528 120.861 120.300 0.055 0.000 2.128 118 Y HA -0.180 4.370 4.550 0.001 0.000 0.284 118 Y C 1.895 177.851 175.900 0.093 0.000 1.154 118 Y CA 1.963 60.099 58.100 0.060 0.000 1.149 118 Y CB -0.386 38.105 38.460 0.052 0.000 0.976 118 Y HN 0.198 nan 8.280 nan 0.000 0.505 119 L N -0.992 120.292 121.223 0.101 0.000 2.131 119 L HA -0.278 4.063 4.340 0.001 0.000 0.210 119 L C 2.598 179.519 176.870 0.085 0.000 1.092 119 L CA 1.161 56.036 54.840 0.059 0.000 0.759 119 L CB -0.770 41.462 42.059 0.289 0.000 0.903 119 L HN 0.408 nan 8.230 nan 0.000 0.435 120 C N -0.248 119.103 119.300 0.086 0.000 2.457 120 C HA 0.166 4.627 4.460 0.001 0.000 0.278 120 C C 1.599 176.544 174.990 -0.076 0.000 1.309 120 C CA 0.486 59.487 59.018 -0.028 0.000 1.735 120 C CB -1.326 26.395 27.740 -0.031 0.000 1.992 120 C HN 0.756 nan 8.230 nan 0.000 0.493 121 G N -0.905 107.849 108.800 -0.076 0.000 2.888 121 G HA2 0.362 4.322 3.960 0.001 0.000 0.441 121 G HA3 0.362 4.322 3.960 0.001 0.000 0.441 121 G C 0.350 175.218 174.900 -0.052 0.000 1.461 121 G CA -0.125 44.924 45.100 -0.085 0.000 0.897 121 G HN 1.855 nan 8.290 nan 0.000 0.547 122 G N -1.084 107.692 108.800 -0.039 0.000 2.503 122 G HA2 0.319 4.280 3.960 0.001 0.000 0.235 122 G HA3 0.319 4.280 3.960 0.001 0.000 0.235 122 G C 1.182 176.071 174.900 -0.017 0.000 1.179 122 G CA 1.932 47.014 45.100 -0.031 0.000 0.944 122 G HN 2.573 nan 8.290 nan 0.000 0.580 123 A N -0.206 122.602 122.820 -0.020 0.000 2.345 123 A HA 0.599 4.919 4.320 0.001 0.000 0.225 123 A C 1.125 178.704 177.584 -0.008 0.000 1.243 123 A CA 1.612 53.642 52.037 -0.011 0.000 0.875 123 A CB -0.292 18.698 19.000 -0.016 0.000 0.929 123 A HN 1.348 nan 8.150 nan 0.000 0.502 124 T N 2.277 116.825 114.554 -0.010 0.000 2.870 124 T HA 0.419 4.770 4.350 0.001 0.000 0.300 124 T C 0.428 175.136 174.700 0.013 0.000 0.989 124 T CA 0.817 62.914 62.100 -0.005 0.000 1.139 124 T CB 0.599 69.461 68.868 -0.011 0.000 0.920 124 T HN 0.577 nan 8.240 nan 0.000 0.537 125 T N -0.898 113.661 114.554 0.009 0.000 2.883 125 T HA 0.693 5.044 4.350 0.001 0.000 0.296 125 T C 1.385 176.086 174.700 0.002 0.000 1.117 125 T CA -0.493 61.615 62.100 0.015 0.000 1.006 125 T CB 1.561 70.436 68.868 0.012 0.000 1.191 125 T HN 0.378 nan 8.240 nan 0.000 0.508 126 A N 0.983 123.803 122.820 0.000 0.000 1.908 126 A HA -0.085 4.235 4.320 0.001 0.000 0.218 126 A C 1.880 179.450 177.584 -0.023 0.000 1.181 126 A CA 2.113 54.135 52.037 -0.025 0.000 0.627 126 A CB -1.266 17.723 19.000 -0.019 0.000 0.818 126 A HN 0.901 nan 8.150 nan 0.000 0.445 127 D N -0.396 120.000 120.400 -0.006 0.000 2.133 127 D HA -0.137 4.503 4.640 0.001 0.000 0.195 127 D C 1.982 178.281 176.300 -0.002 0.000 0.997 127 D CA 1.472 55.472 54.000 0.000 0.000 0.840 127 D CB -0.176 40.627 40.800 0.005 0.000 0.947 127 D HN 0.531 nan 8.370 nan 0.000 0.452 128 K N -0.167 120.230 120.400 -0.006 0.000 2.062 128 K HA 0.016 4.336 4.320 0.001 0.000 0.205 128 K C 2.270 178.863 176.600 -0.013 0.000 1.051 128 K CA 0.428 56.710 56.287 -0.008 0.000 0.941 128 K CB -0.060 32.435 32.500 -0.010 0.000 0.719 128 K HN 0.161 nan 8.250 nan 0.000 0.440 129 L N 0.938 122.147 121.223 -0.023 0.000 2.083 129 L HA -0.164 4.176 4.340 0.001 0.000 0.209 129 L C 2.258 179.111 176.870 -0.027 0.000 1.083 129 L CA 0.963 55.782 54.840 -0.034 0.000 0.752 129 L CB -0.349 41.670 42.059 -0.068 0.000 0.899 129 L HN 0.188 nan 8.230 nan 0.000 0.433 130 L N -1.068 120.141 121.223 -0.023 0.000 2.156 130 L HA -0.141 4.200 4.340 0.001 0.000 0.208 130 L C 2.524 179.415 176.870 0.036 0.000 1.095 130 L CA 1.076 55.927 54.840 0.019 0.000 0.770 130 L CB -0.568 41.508 42.059 0.028 0.000 0.914 130 L HN 0.216 nan 8.230 nan 0.000 0.439 131 T N -0.029 114.537 114.554 0.020 0.000 2.904 131 T HA -0.109 4.241 4.350 0.001 0.000 0.267 131 T C 1.873 176.580 174.700 0.012 0.000 1.059 131 T CA 0.793 62.907 62.100 0.023 0.000 1.137 131 T CB 0.019 68.895 68.868 0.014 0.000 0.879 131 T HN 0.194 nan 8.240 nan 0.000 0.467 132 L N 0.700 121.922 121.223 -0.002 0.000 2.240 132 L HA 0.038 4.378 4.340 0.001 0.000 0.211 132 L C 2.555 179.408 176.870 -0.028 0.000 1.106 132 L CA 1.324 56.152 54.840 -0.020 0.000 0.793 132 L CB -0.268 41.778 42.059 -0.023 0.000 0.927 132 L HN 0.368 nan 8.230 nan 0.000 0.446 133 E N -0.656 119.542 120.200 -0.003 0.000 2.152 133 E HA -0.167 4.183 4.350 0.001 0.000 0.192 133 E C 2.123 178.675 176.600 -0.079 0.000 0.983 133 E CA 0.920 57.313 56.400 -0.011 0.000 0.818 133 E CB 0.279 30.025 29.700 0.077 0.000 0.758 133 E HN 0.290 nan 8.360 nan 0.000 0.467 134 V N 1.439 121.345 119.914 -0.013 0.000 2.307 134 V HA -0.243 3.877 4.120 0.001 0.000 0.245 134 V C 2.140 178.190 176.094 -0.072 0.000 1.045 134 V CA 2.043 64.355 62.300 0.019 0.000 1.024 134 V CB -0.335 31.586 31.823 0.163 0.000 0.651 134 V HN 0.232 nan 8.190 nan 0.000 0.449 135 K N 0.042 120.417 120.400 -0.043 0.000 2.097 135 K HA -0.120 4.200 4.320 0.001 0.000 0.206 135 K C 2.345 178.867 176.600 -0.130 0.000 1.049 135 K CA 1.683 57.936 56.287 -0.057 0.000 0.933 135 K CB -0.305 32.172 32.500 -0.040 0.000 0.717 135 K HN 0.369 nan 8.250 nan 0.000 0.442 136 S N 1.403 117.006 115.700 -0.161 0.000 2.357 136 S HA -0.024 4.446 4.470 0.001 0.000 0.221 136 S C 1.921 176.338 174.600 -0.305 0.000 1.031 136 S CA 0.875 58.961 58.200 -0.189 0.000 0.982 136 S CB -0.194 62.919 63.200 -0.145 0.000 0.853 136 S HN 0.168 nan 8.310 nan 0.000 0.458 137 L N 1.509 122.435 121.223 -0.494 0.000 2.131 137 L HA -0.145 4.196 4.340 0.001 0.000 0.210 137 L C 2.134 178.387 176.870 -1.029 0.000 1.092 137 L CA 0.982 55.286 54.840 -0.893 0.000 0.759 137 L CB -0.524 40.629 42.059 -1.510 0.000 0.903 137 L HN 0.229 nan 8.230 nan 0.000 0.435 138 D N -0.623 119.387 120.400 -0.649 0.000 2.144 138 D HA -0.141 4.500 4.640 0.001 0.000 0.199 138 D C 2.114 178.329 176.300 -0.141 0.000 0.984 138 D CA 1.494 55.370 54.000 -0.206 0.000 0.834 138 D CB 0.106 40.926 40.800 0.032 0.000 0.955 138 D HN 0.261 nan 8.370 nan 0.000 0.465 139 T N 0.788 115.239 114.554 -0.172 0.000 2.777 139 T HA -0.048 4.303 4.350 0.001 0.000 0.266 139 T C 1.881 176.514 174.700 -0.112 0.000 1.040 139 T CA 0.569 62.601 62.100 -0.115 0.000 1.141 139 T CB -0.077 68.719 68.868 -0.121 0.000 0.868 139 T HN 0.141 nan 8.240 nan 0.000 0.444 140 L N 1.309 122.429 121.223 -0.172 0.000 2.645 140 L HA 0.214 4.555 4.340 0.001 0.000 0.235 140 L C 0.909 177.722 176.870 -0.095 0.000 1.150 140 L CA -0.120 54.642 54.840 -0.130 0.000 0.911 140 L CB -0.537 41.431 42.059 -0.153 0.000 1.077 140 L HN 0.113 nan 8.230 nan 0.000 0.438 141 S N -1.239 114.417 115.700 -0.074 0.000 3.473 141 S HA -0.237 4.233 4.470 0.001 0.000 0.339 141 S C 0.153 174.882 174.600 0.216 0.000 1.148 141 S CA 0.924 59.180 58.200 0.094 0.000 0.969 141 S CB -1.510 61.744 63.200 0.091 0.000 0.936 141 S HN 0.737 nan 8.310 nan 0.000 0.530 142 W N -3.071 118.232 121.300 0.005 0.000 3.834 142 W HA -0.224 4.436 4.660 0.001 0.000 0.320 142 W C -0.226 176.297 176.519 0.007 0.000 1.201 142 W CA 0.435 57.784 57.345 0.006 0.000 0.701 142 W CB -1.943 27.520 29.460 0.006 0.000 2.264 142 W HN 0.315 nan 8.180 nan 0.000 1.413 143 V N 0.737 120.704 119.914 0.089 0.000 2.293 143 V HA 0.616 4.737 4.120 0.001 0.000 0.275 143 V C 0.855 176.958 176.094 0.016 0.000 1.021 143 V CA 0.398 62.738 62.300 0.066 0.000 0.815 143 V CB 0.932 32.790 31.823 0.058 0.000 1.025 143 V HN 0.125 nan 8.190 nan 0.000 0.448 144 A N 3.105 125.935 122.820 0.017 0.000 2.197 144 A HA 0.212 4.532 4.320 0.001 0.000 0.210 144 A C 0.773 178.361 177.584 0.006 0.000 1.180 144 A CA 0.156 52.188 52.037 -0.008 0.000 0.846 144 A CB 0.034 19.022 19.000 -0.020 0.000 0.884 144 A HN 0.673 nan 8.150 nan 0.000 0.487 145 D N 0.268 120.682 120.400 0.023 0.000 2.264 145 D HA 0.450 5.090 4.640 0.001 0.000 0.249 145 D C 0.178 176.496 176.300 0.030 0.000 1.070 145 D CA -0.075 53.943 54.000 0.030 0.000 0.912 145 D CB 0.643 41.468 40.800 0.042 0.000 1.193 145 D HN 0.030 nan 8.370 nan 0.000 0.427 146 R N 1.617 122.137 120.500 0.033 0.000 2.912 146 R HA 0.438 4.778 4.340 0.001 0.000 0.262 146 R C -0.958 175.369 176.300 0.045 0.000 1.057 146 R CA -0.756 55.364 56.100 0.033 0.000 0.981 146 R CB 1.158 31.474 30.300 0.026 0.000 1.201 146 R HN 0.457 nan 8.270 nan 0.000 0.484 147 C N 3.406 122.729 119.300 0.038 0.000 2.203 147 C HA 0.503 4.964 4.460 0.001 0.000 0.325 147 C C 0.241 175.260 174.990 0.048 0.000 1.156 147 C CA -0.532 58.509 59.018 0.038 0.000 1.597 147 C CB -1.668 26.065 27.740 -0.012 0.000 2.148 147 C HN 0.505 nan 8.230 nan 0.000 0.472 148 L N 4.915 126.181 121.223 0.072 0.000 2.468 148 L HA 0.345 4.686 4.340 0.001 0.000 0.254 148 L C 1.655 178.570 176.870 0.074 0.000 1.171 148 L CA -0.327 54.554 54.840 0.069 0.000 0.809 148 L CB 0.508 42.616 42.059 0.081 0.000 1.155 148 L HN 0.596 nan 8.230 nan 0.000 0.473 149 S N -0.610 115.126 115.700 0.060 0.000 2.399 149 S HA -0.163 4.307 4.470 0.001 0.000 0.231 149 S C 1.896 176.526 174.600 0.050 0.000 1.022 149 S CA 1.605 59.832 58.200 0.046 0.000 0.983 149 S CB -0.368 62.851 63.200 0.033 0.000 0.803 149 S HN 0.956 nan 8.310 nan 0.000 0.480 150 T N 1.090 115.695 114.554 0.084 0.000 2.737 150 T HA -0.126 4.224 4.350 0.001 0.000 0.265 150 T C 1.260 176.063 174.700 0.171 0.000 1.038 150 T CA 1.423 63.569 62.100 0.077 0.000 1.144 150 T CB -0.565 68.416 68.868 0.190 0.000 0.866 150 T HN 0.197 nan 8.240 nan 0.000 0.434 151 D N 1.586 122.103 120.400 0.194 0.000 2.144 151 D HA 0.027 4.668 4.640 0.001 0.000 0.199 151 D C 2.162 178.611 176.300 0.249 0.000 0.984 151 D CA 0.692 54.834 54.000 0.237 0.000 0.834 151 D CB -0.396 40.563 40.800 0.266 0.000 0.955 151 D HN 0.378 nan 8.370 nan 0.000 0.465 152 L N 0.570 121.901 121.223 0.181 0.000 2.141 152 L HA -0.086 4.254 4.340 0.001 0.000 0.209 152 L C 2.450 179.375 176.870 0.092 0.000 1.094 152 L CA 0.452 55.398 54.840 0.177 0.000 0.763 152 L CB -0.324 41.780 42.059 0.075 0.000 0.908 152 L HN -0.000 nan 8.230 nan 0.000 0.437 153 I N -0.610 119.968 120.570 0.013 0.000 2.236 153 I HA -0.394 3.776 4.170 0.001 0.000 0.249 153 I C 2.374 178.385 176.117 -0.177 0.000 1.102 153 I CA 1.298 62.559 61.300 -0.065 0.000 1.365 153 I CB -0.563 37.391 38.000 -0.077 0.000 1.051 153 I HN 0.421 nan 8.210 nan 0.000 0.420 154 C N -0.820 118.292 119.300 -0.314 0.000 2.485 154 C HA -0.053 4.407 4.460 0.001 0.000 0.277 154 C C 2.570 177.224 174.990 -0.560 0.000 1.376 154 C CA -0.112 58.483 59.018 -0.704 0.000 1.759 154 C CB -1.012 25.824 27.740 -1.506 0.000 1.970 154 C HN 0.433 nan 8.230 nan 0.000 0.509 155 Y N 0.881 121.053 120.300 -0.215 0.000 2.439 155 Y HA 0.047 4.597 4.550 0.001 0.000 0.292 155 Y C 2.233 178.158 175.900 0.041 0.000 1.130 155 Y CA 1.115 59.247 58.100 0.053 0.000 1.254 155 Y CB -0.336 38.166 38.460 0.068 0.000 1.000 155 Y HN 0.297 nan 8.280 nan 0.000 0.554 156 I N -1.088 119.533 120.570 0.085 0.000 2.480 156 I HA -0.209 3.962 4.170 0.001 0.000 0.251 156 I C 1.817 177.921 176.117 -0.022 0.000 1.124 156 I CA 0.784 62.107 61.300 0.039 0.000 1.444 156 I CB -0.175 37.839 38.000 0.024 0.000 1.098 156 I HN 0.169 nan 8.210 nan 0.000 0.428 157 L N -0.067 121.065 121.223 -0.152 0.000 2.141 157 L HA -0.217 4.124 4.340 0.001 0.000 0.209 157 L C 2.634 179.424 176.870 -0.132 0.000 1.094 157 L CA 1.180 55.853 54.840 -0.279 0.000 0.763 157 L CB -0.680 40.856 42.059 -0.872 0.000 0.908 157 L HN 0.318 nan 8.230 nan 0.000 0.437 158 H N 0.505 119.529 119.070 -0.076 0.000 2.299 158 H HA -0.124 4.433 4.556 0.001 0.000 0.302 158 H C 2.206 177.428 175.328 -0.177 0.000 1.078 158 H CA 1.767 57.819 56.048 0.006 0.000 1.323 158 H CB -0.029 29.803 29.762 0.116 0.000 1.381 158 H HN 0.122 nan 8.280 nan 0.000 0.498 159 I N 0.114 120.644 120.570 -0.066 0.000 2.315 159 I HA -0.275 3.896 4.170 0.001 0.000 0.251 159 I C 1.411 177.458 176.117 -0.116 0.000 1.125 159 I CA 1.368 62.596 61.300 -0.119 0.000 1.392 159 I CB -0.162 37.847 38.000 0.015 0.000 1.065 159 I HN 0.381 nan 8.210 nan 0.000 0.424 160 M N -0.590 118.972 119.600 -0.063 0.000 2.571 160 M HA 0.103 4.584 4.480 0.001 0.000 0.235 160 M C -0.143 176.167 176.300 0.017 0.000 1.216 160 M CA 0.010 55.340 55.300 0.051 0.000 0.979 160 M CB -0.461 32.230 32.600 0.152 0.000 1.616 160 M HN 0.118 nan 8.290 nan 0.000 0.469 161 H N 0.197 119.184 119.070 -0.138 0.000 2.355 161 H HA -0.149 4.407 4.556 0.001 0.000 0.324 161 H C 0.429 175.595 175.328 -0.269 0.000 1.015 161 H CA 0.449 56.391 56.048 -0.177 0.000 1.101 161 H CB -1.245 28.438 29.762 -0.133 0.000 1.555 161 H HN 0.596 nan 8.280 nan 0.000 0.386 162 A N 1.011 123.648 122.820 -0.305 0.000 2.332 162 A HA 0.531 4.852 4.320 0.001 0.000 0.258 162 A C -1.818 175.686 177.584 -0.132 0.000 1.087 162 A CA -1.317 50.328 52.037 -0.654 0.000 0.802 162 A CB 0.478 19.108 19.000 -0.615 0.000 1.042 162 A HN 0.205 nan 8.150 nan 0.000 0.489 163 P HA 0.235 nan 4.420 nan 0.000 0.279 163 P C 0.589 177.983 177.300 0.157 0.000 1.239 163 P CA -0.574 62.559 63.100 0.056 0.000 0.789 163 P CB 0.673 32.416 31.700 0.072 0.000 0.933 164 R N 2.921 123.437 120.500 0.026 0.000 2.134 164 R HA -0.218 4.123 4.340 0.001 0.000 0.248 164 R C 1.749 178.059 176.300 0.017 0.000 1.143 164 R CA 1.930 57.953 56.100 -0.128 0.000 0.957 164 R CB -1.115 29.104 30.300 -0.135 0.000 0.867 164 R HN 0.684 nan 8.270 nan 0.000 0.441 165 E N 0.647 120.890 120.200 0.073 0.000 2.267 165 E HA -0.193 4.158 4.350 0.001 0.000 0.197 165 E C 0.644 177.354 176.600 0.183 0.000 0.998 165 E CA 1.339 57.801 56.400 0.103 0.000 0.830 165 E CB -0.131 29.620 29.700 0.085 0.000 0.751 165 E HN 0.268 nan 8.360 nan 0.000 0.491 166 D N 0.487 121.053 120.400 0.277 0.000 2.120 166 D HA -0.092 4.549 4.640 0.001 0.000 0.202 166 D C 1.634 178.111 176.300 0.296 0.000 0.972 166 D CA 0.803 54.997 54.000 0.323 0.000 0.837 166 D CB -0.574 40.462 40.800 0.394 0.000 0.989 166 D HN 0.197 nan 8.370 nan 0.000 0.469 167 Y N 1.182 121.522 120.300 0.065 0.000 2.038 167 Y HA -0.273 4.277 4.550 0.001 0.000 0.266 167 Y C 2.392 178.329 175.900 0.062 0.000 1.220 167 Y CA 1.011 59.136 58.100 0.041 0.000 1.107 167 Y CB -1.242 37.227 38.460 0.015 0.000 0.932 167 Y HN 0.003 nan 8.280 nan 0.000 0.500 168 L N 0.437 121.798 121.223 0.229 0.000 1.956 168 L HA -0.285 4.056 4.340 0.001 0.000 0.216 168 L C 2.163 179.123 176.870 0.149 0.000 1.073 168 L CA 2.460 57.388 54.840 0.148 0.000 0.762 168 L CB -1.152 40.961 42.059 0.091 0.000 0.889 168 L HN 0.373 nan 8.230 nan 0.000 0.433 169 N N -0.702 118.077 118.700 0.131 0.000 2.094 169 N HA -0.251 4.489 4.740 0.001 0.000 0.191 169 N C 1.969 177.530 175.510 0.085 0.000 1.023 169 N CA 1.872 54.987 53.050 0.109 0.000 0.857 169 N CB -0.168 38.397 38.487 0.129 0.000 1.013 169 N HN 0.477 nan 8.380 nan 0.000 0.426 170 I N -0.210 120.403 120.570 0.071 0.000 2.202 170 I HA -0.277 3.893 4.170 0.001 0.000 0.242 170 I C 2.174 178.288 176.117 -0.005 0.000 1.091 170 I CA 0.974 62.261 61.300 -0.023 0.000 1.368 170 I CB -0.514 37.415 38.000 -0.118 0.000 1.058 170 I HN 0.225 nan 8.210 nan 0.000 0.410 171 Y N 2.272 122.537 120.300 -0.057 0.000 2.114 171 Y HA -0.323 4.228 4.550 0.001 0.000 0.282 171 Y C 2.422 178.286 175.900 -0.059 0.000 1.165 171 Y CA 1.874 59.940 58.100 -0.057 0.000 1.148 171 Y CB -0.307 38.138 38.460 -0.024 0.000 0.972 171 Y HN 0.197 nan 8.280 nan 0.000 0.504 172 N N 0.203 118.995 118.700 0.154 0.000 2.364 172 N HA -0.137 4.603 4.740 0.001 0.000 0.183 172 N C 1.697 177.167 175.510 -0.066 0.000 1.022 172 N CA 1.314 54.394 53.050 0.050 0.000 0.883 172 N CB -0.187 38.350 38.487 0.084 0.000 0.965 172 N HN 0.447 nan 8.380 nan 0.000 0.438 173 L N -0.571 120.607 121.223 -0.075 0.000 2.202 173 L HA 0.016 4.356 4.340 0.001 0.000 0.205 173 L C 2.131 178.914 176.870 -0.146 0.000 1.083 173 L CA 0.381 55.166 54.840 -0.092 0.000 0.790 173 L CB -0.003 42.018 42.059 -0.064 0.000 0.942 173 L HN 0.132 nan 8.230 nan 0.000 0.452 174 C N -0.835 118.348 119.300 -0.194 0.000 2.457 174 C HA -0.077 4.383 4.460 0.001 0.000 0.278 174 C C 2.868 177.691 174.990 -0.278 0.000 1.309 174 C CA 0.193 59.080 59.018 -0.219 0.000 1.735 174 C CB -0.736 26.864 27.740 -0.233 0.000 1.992 174 C HN 0.434 nan 8.230 nan 0.000 0.493 175 R N 1.360 121.607 120.500 -0.422 0.000 2.122 175 R HA -0.173 4.167 4.340 0.001 0.000 0.236 175 R C -0.383 175.604 176.300 -0.521 0.000 1.129 175 R CA 2.519 58.302 56.100 -0.529 0.000 0.925 175 R CB -1.677 28.262 30.300 -0.600 0.000 0.850 175 R HN 0.374 nan 8.270 nan 0.000 0.431 176 P HA -0.173 nan 4.420 nan 0.000 0.216 176 P C 0.511 177.693 177.300 -0.196 0.000 1.150 176 P CA 1.691 64.601 63.100 -0.316 0.000 0.843 176 P CB -0.138 31.442 31.700 -0.201 0.000 0.787 177 K N -0.453 119.857 120.400 -0.151 0.000 2.097 177 K HA -0.024 4.297 4.320 0.001 0.000 0.205 177 K C 2.377 178.952 176.600 -0.041 0.000 1.050 177 K CA 1.069 57.299 56.287 -0.096 0.000 0.938 177 K CB -0.449 32.002 32.500 -0.082 0.000 0.718 177 K HN 0.178 nan 8.250 nan 0.000 0.442 178 I N 0.259 120.830 120.570 0.002 0.000 2.226 178 I HA -0.245 3.925 4.170 0.001 0.000 0.245 178 I C 1.875 178.157 176.117 0.275 0.000 1.100 178 I CA 1.069 62.438 61.300 0.115 0.000 1.374 178 I CB -0.249 37.835 38.000 0.139 0.000 1.057 178 I HN 0.014 nan 8.210 nan 0.000 0.413 179 F N 0.698 120.650 119.950 0.003 0.000 2.171 179 F HA -0.197 4.330 4.527 0.001 0.000 0.300 179 F C 2.660 178.394 175.800 -0.110 0.000 1.090 179 F CA 0.705 58.784 58.000 0.132 0.000 1.293 179 F CB -1.323 37.747 39.000 0.116 0.000 1.013 179 F HN 0.164 nan 8.300 nan 0.000 0.486 180 C N -0.396 118.819 119.300 -0.142 0.000 2.440 180 C HA -0.017 4.443 4.460 0.001 0.000 0.278 180 C C 3.097 178.026 174.990 -0.102 0.000 1.295 180 C CA 0.839 59.633 59.018 -0.373 0.000 1.738 180 C CB -1.528 26.001 27.740 -0.352 0.000 1.987 180 C HN 0.473 nan 8.230 nan 0.000 0.492 181 A N 0.454 123.260 122.820 -0.025 0.000 1.933 181 A HA -0.093 4.228 4.320 0.001 0.000 0.218 181 A C 2.078 179.680 177.584 0.030 0.000 1.175 181 A CA 1.369 53.408 52.037 0.005 0.000 0.628 181 A CB -0.571 18.435 19.000 0.010 0.000 0.814 181 A HN 0.619 nan 8.150 nan 0.000 0.444 182 L N -0.865 120.390 121.223 0.053 0.000 2.141 182 L HA -0.213 4.128 4.340 0.001 0.000 0.209 182 L C 2.233 179.150 176.870 0.077 0.000 1.094 182 L CA 0.983 55.848 54.840 0.042 0.000 0.763 182 L CB -0.475 41.558 42.059 -0.044 0.000 0.908 182 L HN 0.478 nan 8.230 nan 0.000 0.437 183 C N -1.123 118.247 119.300 0.116 0.000 2.539 183 C HA 0.013 4.473 4.460 0.001 0.000 0.268 183 C C 0.968 175.996 174.990 0.063 0.000 1.395 183 C CA -0.522 58.581 59.018 0.142 0.000 1.757 183 C CB -1.114 26.784 27.740 0.263 0.000 1.851 183 C HN 0.355 nan 8.230 nan 0.000 0.545 184 D N -0.108 120.319 120.400 0.046 0.000 2.329 184 D HA 0.435 5.075 4.640 0.001 0.000 0.232 184 D C 1.262 177.588 176.300 0.044 0.000 1.088 184 D CA 0.136 54.146 54.000 0.017 0.000 0.835 184 D CB 1.129 41.935 40.800 0.010 0.000 1.078 184 D HN 0.165 nan 8.370 nan 0.000 0.495 185 G N 3.176 112.004 108.800 0.048 0.000 2.432 185 G HA2 -0.258 3.702 3.960 0.001 0.000 0.219 185 G HA3 -0.258 3.702 3.960 0.001 0.000 0.219 185 G C 1.420 176.369 174.900 0.082 0.000 1.135 185 G CA 0.277 45.477 45.100 0.168 0.000 0.767 185 G HN 0.479 nan 8.290 nan 0.000 0.550 186 R N 0.300 120.812 120.500 0.020 0.000 2.280 186 R HA 0.015 4.356 4.340 0.001 0.000 0.207 186 R C 2.363 178.640 176.300 -0.037 0.000 1.043 186 R CA 1.250 57.341 56.100 -0.015 0.000 1.006 186 R CB 0.106 30.399 30.300 -0.012 0.000 0.885 186 R HN 0.541 nan 8.270 nan 0.000 0.467 187 S N -2.040 113.645 115.700 -0.025 0.000 2.549 187 S HA 0.219 4.690 4.470 0.001 0.000 0.225 187 S C 1.666 176.245 174.600 -0.036 0.000 1.039 187 S CA 0.027 58.208 58.200 -0.032 0.000 0.942 187 S CB 0.936 64.127 63.200 -0.015 0.000 0.881 187 S HN 0.192 nan 8.310 nan 0.000 0.503 188 A N 2.681 125.492 122.820 -0.014 0.000 2.123 188 A HA 0.338 4.658 4.320 0.001 0.000 0.214 188 A C 2.100 179.612 177.584 -0.120 0.000 1.152 188 A CA 0.849 52.895 52.037 0.016 0.000 0.728 188 A CB -0.767 18.324 19.000 0.150 0.000 0.814 188 A HN 0.748 nan 8.150 nan 0.000 0.464 189 M N -2.069 117.299 119.600 -0.387 0.000 2.561 189 M HA 0.250 4.730 4.480 0.001 0.000 0.238 189 M C -0.162 176.031 176.300 -0.178 0.000 1.131 189 M CA 0.278 55.164 55.300 -0.689 0.000 1.046 189 M CB 0.019 31.920 32.600 -1.166 0.000 1.532 189 M HN -0.169 nan 8.290 nan 0.000 0.497 190 K N 2.731 123.069 120.400 -0.104 0.000 2.202 190 K HA 0.331 4.651 4.320 0.001 0.000 0.264 190 K C -0.098 176.426 176.600 -0.126 0.000 1.010 190 K CA -0.174 56.066 56.287 -0.078 0.000 0.940 190 K CB 0.754 33.205 32.500 -0.081 0.000 0.983 190 K HN 0.384 nan 8.250 nan 0.000 0.475 191 R N 1.854 122.128 120.500 -0.376 0.000 2.697 191 R HA -0.069 4.271 4.340 0.001 0.000 0.265 191 R C -1.525 174.639 176.300 -0.227 0.000 1.009 191 R CA -1.018 54.709 56.100 -0.622 0.000 1.099 191 R CB -0.322 29.670 30.300 -0.513 0.000 0.965 191 R HN 0.341 nan 8.270 nan 0.000 0.428 192 P HA -0.199 nan 4.420 nan 0.000 0.215 192 P C 1.337 178.615 177.300 -0.035 0.000 1.157 192 P CA 1.258 64.335 63.100 -0.039 0.000 0.868 192 P CB 0.049 31.749 31.700 -0.001 0.000 0.788 193 V N -2.139 117.749 119.914 -0.042 0.000 2.407 193 V HA -0.210 3.910 4.120 0.001 0.000 0.248 193 V C 2.293 178.373 176.094 -0.023 0.000 1.055 193 V CA 1.550 63.838 62.300 -0.020 0.000 1.049 193 V CB -1.938 29.878 31.823 -0.011 0.000 0.662 193 V HN -0.021 nan 8.190 nan 0.000 0.455 194 L N 0.016 121.209 121.223 -0.050 0.000 2.079 194 L HA -0.073 4.268 4.340 0.001 0.000 0.210 194 L C 2.299 179.153 176.870 -0.028 0.000 1.081 194 L CA 1.913 56.727 54.840 -0.044 0.000 0.752 194 L CB -0.434 41.582 42.059 -0.071 0.000 0.896 194 L HN 0.237 nan 8.230 nan 0.000 0.433 195 I N -1.497 119.054 120.570 -0.032 0.000 2.286 195 I HA -0.259 3.912 4.170 0.001 0.000 0.245 195 I C 2.167 178.279 176.117 -0.007 0.000 1.104 195 I CA 1.427 62.717 61.300 -0.018 0.000 1.397 195 I CB -0.502 37.489 38.000 -0.015 0.000 1.072 195 I HN 0.260 nan 8.210 nan 0.000 0.417 196 T N 1.300 115.851 114.554 -0.006 0.000 2.643 196 T HA -0.143 4.208 4.350 0.001 0.000 0.264 196 T C 1.954 176.662 174.700 0.013 0.000 1.045 196 T CA 1.307 63.405 62.100 -0.004 0.000 1.155 196 T CB -0.405 68.466 68.868 0.004 0.000 0.863 196 T HN 0.211 nan 8.240 nan 0.000 0.420 197 L N 0.744 121.986 121.223 0.031 0.000 2.079 197 L HA -0.140 4.200 4.340 0.001 0.000 0.210 197 L C 3.005 179.939 176.870 0.107 0.000 1.081 197 L CA 1.186 56.072 54.840 0.078 0.000 0.752 197 L CB -0.678 41.416 42.059 0.059 0.000 0.896 197 L HN 0.265 nan 8.230 nan 0.000 0.433 198 A N -0.741 122.112 122.820 0.056 0.000 1.858 198 A HA -0.239 4.081 4.320 0.001 0.000 0.216 198 A C 2.404 180.027 177.584 0.065 0.000 1.190 198 A CA 1.940 54.012 52.037 0.058 0.000 0.617 198 A CB -1.197 17.812 19.000 0.015 0.000 0.827 198 A HN 0.535 nan 8.150 nan 0.000 0.443 199 C N -0.914 118.396 119.300 0.016 0.000 2.429 199 C HA -0.099 4.362 4.460 0.001 0.000 0.277 199 C C 2.886 177.850 174.990 -0.045 0.000 1.262 199 C CA 1.329 60.333 59.018 -0.023 0.000 1.733 199 C CB -1.324 26.384 27.740 -0.052 0.000 2.010 199 C HN 0.633 nan 8.230 nan 0.000 0.483 200 M N -0.335 119.249 119.600 -0.026 0.000 2.159 200 M HA -0.170 4.310 4.480 0.001 0.000 0.263 200 M C 2.127 178.322 176.300 -0.175 0.000 1.063 200 M CA 1.841 57.093 55.300 -0.080 0.000 1.110 200 M CB -0.702 31.914 32.600 0.026 0.000 1.374 200 M HN 0.570 nan 8.290 nan 0.000 0.411 201 H N 0.726 119.739 119.070 -0.095 0.000 2.321 201 H HA -0.083 4.473 4.556 0.001 0.000 0.300 201 H C 1.804 177.015 175.328 -0.194 0.000 1.087 201 H CA 1.833 57.809 56.048 -0.120 0.000 1.319 201 H CB -0.111 29.712 29.762 0.101 0.000 1.379 201 H HN 0.239 nan 8.280 nan 0.000 0.501 202 L N -0.223 121.000 121.223 -0.001 0.000 2.187 202 L HA -0.170 4.170 4.340 0.001 0.000 0.213 202 L C 2.357 179.143 176.870 -0.139 0.000 1.100 202 L CA 1.857 56.665 54.840 -0.052 0.000 0.765 202 L CB -0.463 41.586 42.059 -0.018 0.000 0.904 202 L HN 0.585 nan 8.230 nan 0.000 0.437 203 T N -5.549 108.890 114.554 -0.192 0.000 3.000 203 T HA 0.142 4.492 4.350 0.001 0.000 0.248 203 T C 1.563 176.121 174.700 -0.237 0.000 1.034 203 T CA -0.003 61.990 62.100 -0.179 0.000 1.060 203 T CB 0.175 68.951 68.868 -0.154 0.000 0.983 203 T HN 0.129 nan 8.240 nan 0.000 0.482 204 M N 1.235 120.543 119.600 -0.487 0.000 2.491 204 M HA 0.286 4.767 4.480 0.001 0.000 0.259 204 M C 0.851 176.731 176.300 -0.699 0.000 1.163 204 M CA -0.172 54.746 55.300 -0.636 0.000 1.109 204 M CB 0.206 32.179 32.600 -1.045 0.000 1.353 204 M HN 0.230 nan 8.290 nan 0.000 0.500 205 N N 2.752 120.926 118.700 -0.877 0.000 2.365 205 N HA -0.121 4.619 4.740 0.001 0.000 0.265 205 N C -0.549 174.800 175.510 -0.268 0.000 1.288 205 N CA 0.910 53.583 53.050 -0.628 0.000 0.869 205 N CB 0.439 38.394 38.487 -0.885 0.000 1.071 205 N HN 0.391 nan 8.380 nan 0.000 0.480 206 Q N 0.946 120.681 119.800 -0.108 0.000 2.481 206 Q HA -0.223 4.117 4.340 0.001 0.000 0.272 206 Q C -0.146 175.808 176.000 -0.077 0.000 1.157 206 Q CA 0.975 56.742 55.803 -0.061 0.000 0.935 206 Q CB -0.866 27.835 28.738 -0.062 0.000 1.338 206 Q HN 0.770 nan 8.270 nan 0.000 0.494 207 K N -1.409 118.951 120.400 -0.067 0.000 2.585 207 K HA 0.155 4.476 4.320 0.001 0.000 0.210 207 K C -0.659 175.755 176.600 -0.311 0.000 1.504 207 K CA 0.320 56.524 56.287 -0.139 0.000 1.029 207 K CB 0.987 33.444 32.500 -0.072 0.000 1.332 207 K HN 0.047 nan 8.250 nan 0.000 0.569 208 Y N 0.714 120.880 120.300 -0.224 0.000 2.391 208 Y HA 0.193 4.743 4.550 0.001 0.000 0.341 208 Y C 0.331 176.062 175.900 -0.282 0.000 0.965 208 Y CA -1.202 56.705 58.100 -0.321 0.000 1.067 208 Y CB 1.687 39.769 38.460 -0.630 0.000 1.199 208 Y HN -0.105 nan 8.280 nan 0.000 0.450 209 D N 0.773 121.131 120.400 -0.071 0.000 2.162 209 D HA -0.161 4.479 4.640 0.001 0.000 0.203 209 D C 1.766 178.091 176.300 0.042 0.000 0.967 209 D CA 1.543 55.548 54.000 0.009 0.000 0.840 209 D CB -0.219 40.615 40.800 0.057 0.000 0.972 209 D HN 0.749 nan 8.370 nan 0.000 0.482 210 Y N -0.957 119.440 120.300 0.162 0.000 2.352 210 Y HA -0.144 4.407 4.550 0.001 0.000 0.292 210 Y C 2.247 178.216 175.900 0.115 0.000 1.136 210 Y CA 0.530 58.703 58.100 0.122 0.000 1.227 210 Y CB -1.128 37.407 38.460 0.125 0.000 0.991 210 Y HN 0.005 nan 8.280 nan 0.000 0.545 211 Y N 1.876 121.987 120.300 -0.314 0.000 2.109 211 Y HA -0.205 4.346 4.550 0.001 0.000 0.285 211 Y C 2.620 178.492 175.900 -0.046 0.000 1.131 211 Y CA 2.165 60.171 58.100 -0.157 0.000 1.121 211 Y CB -0.532 37.764 38.460 -0.273 0.000 0.987 211 Y HN 0.308 nan 8.280 nan 0.000 0.495 212 E N -0.122 120.134 120.200 0.093 0.000 2.267 212 E HA -0.242 4.108 4.350 0.001 0.000 0.197 212 E C 1.395 177.982 176.600 -0.020 0.000 0.998 212 E CA 1.540 57.972 56.400 0.054 0.000 0.830 212 E CB -0.283 29.479 29.700 0.103 0.000 0.751 212 E HN 0.713 nan 8.360 nan 0.000 0.491 213 N N -0.873 117.822 118.700 -0.008 0.000 2.409 213 N HA 0.056 4.796 4.740 0.001 0.000 0.174 213 N C 1.494 176.992 175.510 -0.020 0.000 1.037 213 N CA 0.169 53.221 53.050 0.004 0.000 0.898 213 N CB 0.318 38.832 38.487 0.046 0.000 1.010 213 N HN -0.019 nan 8.380 nan 0.000 0.445 214 R N -0.172 120.297 120.500 -0.052 0.000 2.373 214 R HA 0.186 4.527 4.340 0.001 0.000 0.221 214 R C 1.385 177.604 176.300 -0.134 0.000 0.893 214 R CA -0.120 55.946 56.100 -0.057 0.000 1.049 214 R CB 0.234 30.538 30.300 0.006 0.000 1.119 214 R HN 0.103 nan 8.270 nan 0.000 0.535 215 I N 1.986 122.388 120.570 -0.279 0.000 2.335 215 I HA -0.269 3.901 4.170 0.001 0.000 0.251 215 I C 1.369 177.390 176.117 -0.160 0.000 1.129 215 I CA 1.746 62.848 61.300 -0.330 0.000 1.402 215 I CB -0.101 37.527 38.000 -0.620 0.000 1.069 215 I HN 0.077 nan 8.210 nan 0.000 0.424 216 D N 0.231 120.564 120.400 -0.111 0.000 2.117 216 D HA -0.100 4.541 4.640 0.001 0.000 0.198 216 D C 2.151 178.417 176.300 -0.056 0.000 0.982 216 D CA 1.528 55.487 54.000 -0.067 0.000 0.828 216 D CB -0.436 40.338 40.800 -0.044 0.000 0.967 216 D HN 0.511 nan 8.370 nan 0.000 0.464 217 G N 0.878 109.648 108.800 -0.051 0.000 2.402 217 G HA2 -0.161 3.799 3.960 0.001 0.000 0.216 217 G HA3 -0.161 3.799 3.960 0.001 0.000 0.216 217 G C 1.914 176.786 174.900 -0.047 0.000 1.162 217 G CA 0.541 45.617 45.100 -0.039 0.000 0.777 217 G HN 0.176 nan 8.290 nan 0.000 0.539 218 V N 0.803 120.686 119.914 -0.053 0.000 2.233 218 V HA -0.273 3.848 4.120 0.001 0.000 0.247 218 V C 3.085 179.146 176.094 -0.056 0.000 1.050 218 V CA 2.015 64.286 62.300 -0.048 0.000 1.010 218 V CB -0.971 30.820 31.823 -0.053 0.000 0.637 218 V HN 0.498 nan 8.190 nan 0.000 0.444 219 C N -0.420 118.845 119.300 -0.059 0.000 2.401 219 C HA -0.219 4.241 4.460 0.001 0.000 0.276 219 C C 2.823 177.779 174.990 -0.057 0.000 1.233 219 C CA 1.630 60.616 59.018 -0.053 0.000 1.753 219 C CB -0.975 26.732 27.740 -0.056 0.000 2.029 219 C HN 0.606 nan 8.230 nan 0.000 0.478 220 K N 1.688 122.053 120.400 -0.057 0.000 2.057 220 K HA -0.150 4.171 4.320 0.001 0.000 0.207 220 K C 2.174 178.695 176.600 -0.132 0.000 1.049 220 K CA 2.005 58.259 56.287 -0.055 0.000 0.931 220 K CB -0.205 32.273 32.500 -0.037 0.000 0.714 220 K HN 0.626 nan 8.250 nan 0.000 0.440 221 S N -0.049 115.564 115.700 -0.146 0.000 2.474 221 S HA -0.066 4.404 4.470 0.001 0.000 0.235 221 S C 1.539 175.904 174.600 -0.391 0.000 0.997 221 S CA 0.802 58.869 58.200 -0.222 0.000 0.949 221 S CB -0.217 62.923 63.200 -0.100 0.000 0.766 221 S HN 0.320 nan 8.310 nan 0.000 0.517 222 L N -0.521 120.534 121.223 -0.279 0.000 2.667 222 L HA 0.388 4.728 4.340 0.001 0.000 0.232 222 L C -0.293 176.490 176.870 -0.145 0.000 1.138 222 L CA -0.321 54.383 54.840 -0.228 0.000 0.921 222 L CB -0.569 41.454 42.059 -0.060 0.000 1.180 222 L HN 0.253 nan 8.230 nan 0.000 0.487 223 Y N -0.823 119.467 120.300 -0.017 0.000 3.790 223 Y HA -0.224 4.327 4.550 0.001 0.000 0.226 223 Y C 0.245 176.121 175.900 -0.040 0.000 1.257 223 Y CA -0.320 57.762 58.100 -0.031 0.000 1.765 223 Y CB -2.161 36.276 38.460 -0.039 0.000 1.552 223 Y HN 0.144 nan 8.280 nan 0.000 0.650 224 I N 0.937 121.542 120.570 0.059 0.000 2.378 224 I HA 0.311 4.482 4.170 0.001 0.000 0.291 224 I C 0.765 176.870 176.117 -0.020 0.000 0.992 224 I CA -0.606 60.700 61.300 0.010 0.000 1.154 224 I CB 1.692 39.681 38.000 -0.018 0.000 1.315 224 I HN 0.181 nan 8.210 nan 0.000 0.448 225 T N 1.284 115.817 114.554 -0.035 0.000 2.849 225 T HA 0.231 4.581 4.350 0.001 0.000 0.284 225 T C 0.923 175.548 174.700 -0.126 0.000 1.004 225 T CA -0.616 61.446 62.100 -0.063 0.000 1.021 225 T CB 1.756 70.591 68.868 -0.055 0.000 1.013 225 T HN 0.669 nan 8.240 nan 0.000 0.527 226 K N 0.198 120.497 120.400 -0.169 0.000 2.097 226 K HA -0.147 4.173 4.320 0.001 0.000 0.206 226 K C 2.252 178.582 176.600 -0.451 0.000 1.049 226 K CA 1.576 57.669 56.287 -0.324 0.000 0.933 226 K CB -0.160 32.166 32.500 -0.290 0.000 0.717 226 K HN 0.848 nan 8.250 nan 0.000 0.442 227 E N 0.724 120.772 120.200 -0.253 0.000 2.058 227 E HA -0.253 4.098 4.350 0.001 0.000 0.194 227 E C 1.530 178.059 176.600 -0.118 0.000 0.997 227 E CA 1.585 57.885 56.400 -0.166 0.000 0.801 227 E CB 0.046 29.696 29.700 -0.083 0.000 0.746 227 E HN 0.405 nan 8.360 nan 0.000 0.450 228 E N 0.365 120.503 120.200 -0.105 0.000 2.051 228 E HA -0.215 4.136 4.350 0.001 0.000 0.192 228 E C 2.250 178.808 176.600 -0.070 0.000 0.991 228 E CA 1.029 57.386 56.400 -0.070 0.000 0.799 228 E CB -0.190 29.474 29.700 -0.059 0.000 0.748 228 E HN 0.214 nan 8.360 nan 0.000 0.449 229 L N 1.011 122.168 121.223 -0.111 0.000 1.989 229 L HA -0.218 4.123 4.340 0.001 0.000 0.211 229 L C 2.073 178.929 176.870 -0.024 0.000 1.071 229 L CA 2.014 56.799 54.840 -0.092 0.000 0.749 229 L CB -0.555 41.416 42.059 -0.148 0.000 0.890 229 L HN 0.198 nan 8.230 nan 0.000 0.431 230 H N -1.650 117.325 119.070 -0.158 0.000 2.387 230 H HA -0.147 4.410 4.556 0.001 0.000 0.299 230 H C 2.173 177.454 175.328 -0.080 0.000 1.090 230 H CA 1.147 57.111 56.048 -0.140 0.000 1.332 230 H CB 0.187 29.887 29.762 -0.103 0.000 1.386 230 H HN 0.541 nan 8.280 nan 0.000 0.516 231 Q N -0.126 119.712 119.800 0.064 0.000 2.046 231 Q HA -0.155 4.186 4.340 0.001 0.000 0.200 231 Q C 2.660 178.663 176.000 0.005 0.000 0.975 231 Q CA 1.184 57.001 55.803 0.023 0.000 0.836 231 Q CB -0.198 28.542 28.738 0.002 0.000 0.896 231 Q HN 0.414 nan 8.270 nan 0.000 0.428 232 C N 0.105 119.402 119.300 -0.005 0.000 2.413 232 C HA -0.209 4.251 4.460 0.001 0.000 0.276 232 C C 2.869 177.855 174.990 -0.006 0.000 1.248 232 C CA 0.720 59.730 59.018 -0.014 0.000 1.742 232 C CB -1.039 26.688 27.740 -0.022 0.000 2.017 232 C HN 0.692 nan 8.230 nan 0.000 0.481 233 C N 0.434 119.734 119.300 -0.000 0.000 2.403 233 C HA -0.127 4.333 4.460 0.001 0.000 0.277 233 C C 2.214 177.203 174.990 -0.002 0.000 1.248 233 C CA 1.449 60.470 59.018 0.004 0.000 1.762 233 C CB -1.310 26.431 27.740 0.002 0.000 2.014 233 C HN 0.638 nan 8.230 nan 0.000 0.486 234 D N 0.347 120.746 120.400 -0.003 0.000 2.234 234 D HA -0.002 4.638 4.640 0.001 0.000 0.205 234 D C 2.125 178.421 176.300 -0.006 0.000 0.962 234 D CA 0.761 54.758 54.000 -0.005 0.000 0.855 234 D CB -0.257 40.541 40.800 -0.002 0.000 0.951 234 D HN 0.476 nan 8.370 nan 0.000 0.500 235 L N 0.483 121.702 121.223 -0.008 0.000 2.056 235 L HA -0.117 4.223 4.340 0.001 0.000 0.207 235 L C 2.521 179.385 176.870 -0.010 0.000 1.078 235 L CA 0.613 55.447 54.840 -0.011 0.000 0.749 235 L CB -0.300 41.749 42.059 -0.016 0.000 0.901 235 L HN -0.075 nan 8.230 nan 0.000 0.433 236 V N -0.382 119.525 119.914 -0.011 0.000 2.343 236 V HA -0.281 3.840 4.120 0.001 0.000 0.247 236 V C 2.037 178.123 176.094 -0.014 0.000 1.051 236 V CA 1.789 64.081 62.300 -0.014 0.000 1.036 236 V CB -0.499 31.316 31.823 -0.014 0.000 0.654 236 V HN 0.429 nan 8.190 nan 0.000 0.451 237 D N -0.216 120.178 120.400 -0.010 0.000 2.219 237 D HA -0.067 4.573 4.640 0.001 0.000 0.205 237 D C 2.041 178.339 176.300 -0.003 0.000 0.970 237 D CA 1.101 55.096 54.000 -0.009 0.000 0.851 237 D CB 0.026 40.822 40.800 -0.008 0.000 0.943 237 D HN 0.416 nan 8.370 nan 0.000 0.488 238 I N 0.963 121.531 120.570 -0.002 0.000 2.286 238 I HA -0.183 3.988 4.170 0.001 0.000 0.245 238 I C 2.510 178.632 176.117 0.008 0.000 1.104 238 I CA 0.660 61.961 61.300 0.002 0.000 1.397 238 I CB -0.127 37.872 38.000 -0.001 0.000 1.072 238 I HN -0.102 nan 8.210 nan 0.000 0.417 239 A N 1.139 123.961 122.820 0.002 0.000 1.908 239 A HA -0.194 4.126 4.320 0.001 0.000 0.218 239 A C 2.267 179.861 177.584 0.017 0.000 1.181 239 A CA 1.612 53.653 52.037 0.006 0.000 0.627 239 A CB -0.845 18.149 19.000 -0.011 0.000 0.818 239 A HN 0.395 nan 8.150 nan 0.000 0.445 240 I N -0.797 119.772 120.570 -0.001 0.000 2.315 240 I HA -0.175 3.996 4.170 0.001 0.000 0.248 240 I C 2.249 178.400 176.117 0.058 0.000 1.117 240 I CA 0.882 62.184 61.300 0.004 0.000 1.404 240 I CB -0.178 37.811 38.000 -0.018 0.000 1.071 240 I HN 0.148 nan 8.210 nan 0.000 0.419 241 V N 0.494 120.433 119.914 0.042 0.000 2.453 241 V HA -0.176 3.945 4.120 0.001 0.000 0.247 241 V C 2.259 178.386 176.094 0.056 0.000 1.048 241 V CA 2.054 64.381 62.300 0.044 0.000 1.049 241 V CB -0.352 31.485 31.823 0.024 0.000 0.672 241 V HN 0.565 nan 8.190 nan 0.000 0.457 242 S N -1.015 114.720 115.700 0.058 0.000 2.575 242 S HA 0.130 4.601 4.470 0.001 0.000 0.215 242 S C 0.433 175.075 174.600 0.070 0.000 0.966 242 S CA -0.321 57.906 58.200 0.044 0.000 0.911 242 S CB -0.463 62.745 63.200 0.014 0.000 0.780 242 S HN 0.356 nan 8.310 nan 0.000 0.514 243 F N 3.739 123.654 119.950 -0.058 0.000 2.504 243 F HA 0.427 4.954 4.527 0.001 0.000 0.369 243 F C -0.038 175.731 175.800 -0.052 0.000 1.082 243 F CA -0.875 57.077 58.000 -0.081 0.000 1.216 243 F CB 0.446 39.382 39.000 -0.107 0.000 1.108 243 F HN 0.079 nan 8.300 nan 0.000 0.554 244 D N 5.613 125.639 120.400 -0.624 0.000 2.620 244 D HA 0.133 4.774 4.640 0.001 0.000 0.252 244 D C 0.337 176.262 176.300 -0.626 0.000 1.207 244 D CA -0.233 53.485 54.000 -0.470 0.000 0.884 244 D CB 1.264 42.000 40.800 -0.106 0.000 1.262 244 D HN 0.735 nan 8.370 nan 0.000 0.552 245 E N 1.920 121.761 120.200 -0.597 0.000 2.204 245 E HA -0.143 4.208 4.350 0.001 0.000 0.195 245 E C 0.393 176.996 176.600 0.005 0.000 0.990 245 E CA 0.921 57.146 56.400 -0.292 0.000 0.821 245 E CB 0.041 29.707 29.700 -0.055 0.000 0.750 245 E HN 0.460 nan 8.360 nan 0.000 0.477 246 N N -0.309 118.332 118.700 -0.098 0.000 2.276 246 N HA 0.003 4.743 4.740 0.001 0.000 0.212 246 N C 0.774 176.146 175.510 -0.230 0.000 1.127 246 N CA -0.163 52.756 53.050 -0.219 0.000 0.834 246 N CB 0.087 38.456 38.487 -0.195 0.000 1.014 246 N HN 0.112 nan 8.380 nan 0.000 0.491 247 Y N 1.544 121.762 120.300 -0.136 0.000 2.097 247 Y HA -0.320 4.231 4.550 0.001 0.000 0.282 247 Y C 1.815 177.701 175.900 -0.023 0.000 1.152 247 Y CA 1.763 59.828 58.100 -0.059 0.000 1.136 247 Y CB -0.428 38.039 38.460 0.011 0.000 0.975 247 Y HN 0.247 nan 8.280 nan 0.000 0.498 248 F N -0.341 119.710 119.950 0.169 0.000 2.373 248 F HA -0.098 4.430 4.527 0.001 0.000 0.300 248 F C 1.702 177.518 175.800 0.027 0.000 1.080 248 F CA 1.259 59.337 58.000 0.130 0.000 1.417 248 F CB -0.687 38.475 39.000 0.270 0.000 1.070 248 F HN -0.086 nan 8.300 nan 0.000 0.546 249 K N 1.230 121.166 120.400 -0.773 0.000 2.029 249 K HA 0.088 4.408 4.320 0.001 0.000 0.205 249 K C 2.166 178.576 176.600 -0.316 0.000 1.042 249 K CA 1.456 57.397 56.287 -0.577 0.000 0.949 249 K CB -0.305 31.815 32.500 -0.634 0.000 0.740 249 K HN 0.290 nan 8.250 nan 0.000 0.442 250 I N 2.208 122.581 120.570 -0.328 0.000 2.163 250 I HA -0.327 3.844 4.170 0.001 0.000 0.243 250 I C 1.889 177.845 176.117 -0.269 0.000 1.085 250 I CA 1.342 62.479 61.300 -0.271 0.000 1.347 250 I CB -0.394 37.436 38.000 -0.284 0.000 1.044 250 I HN 0.274 nan 8.210 nan 0.000 0.408 251 N N 1.028 119.504 118.700 -0.373 0.000 2.322 251 N HA 0.083 4.823 4.740 0.001 0.000 0.186 251 N C 1.221 176.641 175.510 -0.151 0.000 1.037 251 N CA 0.605 53.476 53.050 -0.299 0.000 0.869 251 N CB -0.238 37.962 38.487 -0.478 0.000 1.036 251 N HN 0.198 nan 8.380 nan 0.000 0.439 252 A N 0.000 122.756 122.820 -0.106 0.000 2.254 252 A HA 0.000 4.320 4.320 0.001 0.000 0.244 252 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 252 A CB 0.000 19.029 19.000 0.049 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486