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 2g5c_1_C DATA FIRST_RESID 31 DATA SEQUENCE QNVLIVGVGF XGGSFAKSLR RSGFKGKIYG YDINPESISK AVDLGIIDEG DATA SEQUENCE TTSIAKVEDF SPDFVXLSSP VRTFREIAKK LSYILSEDAT VTDQGSVKGK DATA SEQUENCE LVYDLENILG KRFVGGHPIA GTEKSGVEYS LDNLYEGKKV ILTPTKKTDK DATA SEQUENCE KRLKLVKRVW EDVGGVVEYX SPELHDYVFG VVSHLPHAVA FALVDTLIHX DATA SEQUENCE STPEVDLFKY PGGGFKDFTR IAKSDPIXWR DIFLENKENV XKAIEGFEKS DATA SEQUENCE LNHLKELIVR EAEEELVEYL KEVKIKR 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 31 Q HA 0.000 nan 4.340 nan 0.000 0.214 31 Q C 0.000 176.138 176.000 0.231 0.000 1.003 31 Q CA 0.000 55.892 55.803 0.149 0.000 1.022 31 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 32 N N 1.122 119.988 118.700 0.277 0.000 2.576 32 N HA 0.302 5.043 4.740 0.001 0.000 0.269 32 N C -1.212 174.477 175.510 0.299 0.000 1.058 32 N CA 0.003 53.243 53.050 0.318 0.000 0.860 32 N CB 2.487 41.181 38.487 0.346 0.000 1.249 32 N HN -0.142 nan 8.380 nan 0.000 0.525 33 V N 2.293 122.349 119.914 0.237 0.000 2.539 33 V HA 0.429 4.549 4.120 0.001 0.000 0.292 33 V C -0.083 176.132 176.094 0.201 0.000 1.045 33 V CA -0.719 61.678 62.300 0.161 0.000 0.945 33 V CB 1.851 33.598 31.823 -0.128 0.000 0.993 33 V HN 0.421 nan 8.190 nan 0.000 0.464 34 L N 6.181 127.533 121.223 0.215 0.000 2.349 34 L HA 0.601 4.942 4.340 0.001 0.000 0.278 34 L C -0.753 176.211 176.870 0.156 0.000 0.996 34 L CA -0.068 54.895 54.840 0.205 0.000 0.825 34 L CB 1.412 43.598 42.059 0.211 0.000 1.243 34 L HN 0.393 nan 8.230 nan 0.000 0.412 35 I N 6.573 127.236 120.570 0.155 0.000 2.304 35 I HA 0.266 4.437 4.170 0.001 0.000 0.291 35 I C -0.228 175.980 176.117 0.152 0.000 1.018 35 I CA -0.416 60.966 61.300 0.137 0.000 1.260 35 I CB 1.342 39.422 38.000 0.135 0.000 1.390 35 I HN 0.268 nan 8.210 nan 0.000 0.475 36 V N 5.643 125.632 119.914 0.125 0.000 2.348 36 V HA 0.651 4.772 4.120 0.001 0.000 0.270 36 V C 0.608 176.781 176.094 0.132 0.000 1.037 36 V CA -0.282 62.127 62.300 0.180 0.000 0.872 36 V CB 0.863 32.773 31.823 0.145 0.000 1.002 36 V HN 1.052 nan 8.190 nan 0.000 0.464 37 G N 4.048 112.908 108.800 0.100 0.000 2.858 37 G HA2 -0.122 3.839 3.960 0.001 0.000 0.266 37 G HA3 -0.122 3.839 3.960 0.001 0.000 0.266 37 G C -0.573 174.379 174.900 0.086 0.000 1.023 37 G CA -0.424 44.724 45.100 0.079 0.000 1.172 37 G HN 0.802 nan 8.290 nan 0.000 0.523 38 V N 2.697 122.646 119.914 0.057 0.000 2.096 38 V HA 0.615 4.736 4.120 0.001 0.000 0.259 38 V C 1.393 177.533 176.094 0.077 0.000 1.420 38 V CA 0.773 63.114 62.300 0.068 0.000 1.336 38 V CB -0.013 31.838 31.823 0.046 0.000 1.394 38 V HN 1.097 nan 8.190 nan 0.000 0.494 39 G N 0.605 109.472 108.800 0.112 0.000 3.175 39 G HA2 0.515 4.475 3.960 0.001 0.000 0.153 39 G HA3 0.515 4.475 3.960 0.001 0.000 0.153 39 G C -0.486 174.526 174.900 0.188 0.000 1.216 39 G CA -0.761 44.429 45.100 0.150 0.000 0.943 39 G HN 0.301 nan 8.290 nan 0.000 0.611 43 G N 1.326 110.179 108.800 0.088 0.000 2.403 43 G HA2 0.045 4.006 3.960 0.001 0.000 0.216 43 G HA3 0.045 4.006 3.960 0.001 0.000 0.216 43 G C 1.861 176.758 174.900 -0.006 0.000 1.154 43 G CA 2.040 47.156 45.100 0.026 0.000 0.784 43 G HN 0.459 nan 8.290 nan 0.000 0.538 44 S N 0.019 115.684 115.700 -0.057 0.000 2.383 44 S HA -0.055 4.416 4.470 0.001 0.000 0.227 44 S C 1.831 176.568 174.600 0.230 0.000 1.026 44 S CA 0.830 58.989 58.200 -0.068 0.000 0.981 44 S CB -0.311 62.696 63.200 -0.322 0.000 0.818 44 S HN 0.447 nan 8.310 nan 0.000 0.472 45 F N 2.281 122.366 119.950 0.225 0.000 2.146 45 F HA -0.037 4.490 4.527 0.001 0.000 0.298 45 F C 2.309 178.104 175.800 -0.009 0.000 1.096 45 F CA 1.025 59.124 58.000 0.165 0.000 1.275 45 F CB -0.459 38.560 39.000 0.030 0.000 1.008 45 F HN 0.185 nan 8.300 nan 0.000 0.480 46 A N 0.474 123.266 122.820 -0.047 0.000 1.902 46 A HA -0.199 4.122 4.320 0.001 0.000 0.217 46 A C 2.209 179.682 177.584 -0.184 0.000 1.181 46 A CA 1.872 53.807 52.037 -0.170 0.000 0.623 46 A CB -0.668 18.311 19.000 -0.033 0.000 0.818 46 A HN 0.448 nan 8.150 nan 0.000 0.443 47 K N -0.249 120.090 120.400 -0.103 0.000 2.057 47 K HA -0.071 4.249 4.320 0.001 0.000 0.207 47 K C 2.399 178.938 176.600 -0.101 0.000 1.049 47 K CA 1.490 57.726 56.287 -0.084 0.000 0.931 47 K CB -0.222 32.243 32.500 -0.057 0.000 0.714 47 K HN 0.407 nan 8.250 nan 0.000 0.440 48 S N 1.391 117.030 115.700 -0.101 0.000 2.368 48 S HA -0.127 4.343 4.470 0.001 0.000 0.225 48 S C 1.832 176.303 174.600 -0.214 0.000 1.030 48 S CA 0.933 59.081 58.200 -0.085 0.000 0.999 48 S CB -0.218 63.024 63.200 0.071 0.000 0.844 48 S HN 0.164 nan 8.310 nan 0.000 0.459 49 L N 1.905 122.861 121.223 -0.444 0.000 2.017 49 L HA -0.050 4.291 4.340 0.001 0.000 0.208 49 L C 2.301 179.050 176.870 -0.201 0.000 1.073 49 L CA 1.762 56.301 54.840 -0.502 0.000 0.745 49 L CB -0.557 40.977 42.059 -0.874 0.000 0.894 49 L HN 0.087 nan 8.230 nan 0.000 0.432 50 R N -0.099 120.320 120.500 -0.135 0.000 2.073 50 R HA -0.174 4.166 4.340 0.001 0.000 0.234 50 R C 2.554 178.830 176.300 -0.039 0.000 1.134 50 R CA 1.962 58.045 56.100 -0.027 0.000 0.952 50 R CB -0.597 29.679 30.300 -0.039 0.000 0.850 50 R HN 0.385 nan 8.270 nan 0.000 0.433 51 R N -0.384 120.081 120.500 -0.057 0.000 2.193 51 R HA -0.005 4.336 4.340 0.001 0.000 0.229 51 R C 1.144 177.423 176.300 -0.036 0.000 1.110 51 R CA 1.593 57.669 56.100 -0.041 0.000 0.988 51 R CB -0.111 30.169 30.300 -0.034 0.000 0.871 51 R HN 0.191 nan 8.270 nan 0.000 0.458 52 S N -0.917 114.753 115.700 -0.050 0.000 2.603 52 S HA 0.132 4.603 4.470 0.001 0.000 0.220 52 S C 0.895 175.478 174.600 -0.029 0.000 0.967 52 S CA 0.677 58.852 58.200 -0.042 0.000 0.920 52 S CB 0.902 64.060 63.200 -0.069 0.000 0.773 52 S HN 0.704 nan 8.310 nan 0.000 0.529 53 G N 1.236 110.023 108.800 -0.021 0.000 2.148 53 G HA2 -0.237 3.723 3.960 0.001 0.000 0.203 53 G HA3 -0.237 3.723 3.960 0.001 0.000 0.203 53 G C -0.050 174.843 174.900 -0.011 0.000 0.993 53 G CA -0.520 44.566 45.100 -0.024 0.000 0.661 53 G HN 0.451 nan 8.290 nan 0.000 0.518 54 F N 1.883 121.745 119.950 -0.146 0.000 2.543 54 F HA 0.541 5.068 4.527 0.001 0.000 0.375 54 F C 1.151 176.869 175.800 -0.135 0.000 1.075 54 F CA -0.176 57.728 58.000 -0.161 0.000 1.225 54 F CB 0.805 39.676 39.000 -0.216 0.000 1.099 54 F HN -0.104 nan 8.300 nan 0.000 0.561 55 K N 4.724 124.655 120.400 -0.782 0.000 2.358 55 K HA 0.235 4.556 4.320 0.001 0.000 0.200 55 K C 0.937 177.037 176.600 -0.833 0.000 1.030 55 K CA 0.363 56.280 56.287 -0.617 0.000 1.097 55 K CB 0.353 32.640 32.500 -0.356 0.000 0.862 55 K HN 0.787 nan 8.250 nan 0.000 0.534 56 G N 1.196 108.969 108.800 -1.712 0.000 2.516 56 G HA2 0.100 4.060 3.960 0.001 0.000 0.276 56 G HA3 0.100 4.060 3.960 0.001 0.000 0.276 56 G C -0.198 174.412 174.900 -0.484 0.000 1.390 56 G CA -0.377 44.106 45.100 -1.029 0.000 1.050 56 G HN -0.083 nan 8.290 nan 0.000 0.519 57 K N -0.145 120.173 120.400 -0.136 0.000 2.172 57 K HA 0.391 4.712 4.320 0.001 0.000 0.276 57 K C -0.522 175.970 176.600 -0.179 0.000 1.013 57 K CA -0.198 55.944 56.287 -0.241 0.000 0.913 57 K CB 1.855 34.098 32.500 -0.428 0.000 1.055 57 K HN 0.274 nan 8.250 nan 0.000 0.461 58 I N 4.087 124.470 120.570 -0.311 0.000 2.355 58 I HA 0.229 4.400 4.170 0.001 0.000 0.288 58 I C -0.707 175.150 176.117 -0.434 0.000 0.999 58 I CA -0.856 60.308 61.300 -0.226 0.000 1.163 58 I CB 0.597 38.544 38.000 -0.089 0.000 1.316 58 I HN 0.377 nan 8.210 nan 0.000 0.454 59 Y N 3.729 123.945 120.300 -0.140 0.000 2.496 59 Y HA 0.777 5.327 4.550 0.001 0.000 0.331 59 Y C 0.763 176.583 175.900 -0.134 0.000 1.140 59 Y CA -0.854 57.047 58.100 -0.332 0.000 1.166 59 Y CB 2.006 40.031 38.460 -0.724 0.000 1.249 59 Y HN 0.503 nan 8.280 nan 0.000 0.479 60 G N 0.283 109.134 108.800 0.084 0.000 2.571 60 G HA2 0.483 4.444 3.960 0.001 0.000 0.304 60 G HA3 0.483 4.444 3.960 0.001 0.000 0.304 60 G C -2.593 172.474 174.900 0.278 0.000 1.314 60 G CA -0.647 44.546 45.100 0.155 0.000 0.975 60 G HN 0.469 nan 8.290 nan 0.000 0.485 61 Y N 1.338 121.727 120.300 0.147 0.000 2.386 61 Y HA 0.671 5.221 4.550 0.001 0.000 0.334 61 Y C -1.375 174.588 175.900 0.105 0.000 1.002 61 Y CA -1.131 57.059 58.100 0.149 0.000 1.068 61 Y CB 2.313 40.861 38.460 0.147 0.000 1.203 61 Y HN 0.556 nan 8.280 nan 0.000 0.443 62 D N 5.004 124.937 120.400 -0.778 0.000 2.654 62 D HA 0.209 4.849 4.640 0.001 0.000 0.231 62 D C 0.407 176.371 176.300 -0.560 0.000 1.239 62 D CA -0.371 53.293 54.000 -0.561 0.000 0.790 62 D CB 1.819 42.503 40.800 -0.194 0.000 1.480 62 D HN 0.726 nan 8.370 nan 0.000 0.442 63 I N -0.626 119.740 120.570 -0.338 0.000 3.059 63 I HA 0.201 4.372 4.170 0.001 0.000 0.270 63 I C 0.641 176.703 176.117 -0.091 0.000 1.238 63 I CA 0.057 61.251 61.300 -0.177 0.000 1.478 63 I CB -0.024 37.931 38.000 -0.075 0.000 1.097 63 I HN -0.024 nan 8.210 nan 0.000 0.455 64 N N 3.119 121.769 118.700 -0.084 0.000 2.426 64 N HA 0.232 4.972 4.740 0.001 0.000 0.257 64 N C -1.601 173.891 175.510 -0.031 0.000 1.002 64 N CA -2.219 50.808 53.050 -0.038 0.000 0.942 64 N CB 1.493 39.968 38.487 -0.019 0.000 1.112 64 N HN -0.001 nan 8.380 nan 0.000 0.499 65 P HA -0.155 nan 4.420 nan 0.000 0.216 65 P C 0.820 178.123 177.300 0.005 0.000 1.150 65 P CA 1.072 64.172 63.100 0.000 0.000 0.837 65 P CB 0.624 32.329 31.700 0.008 0.000 0.786 66 E N 0.502 120.705 120.200 0.005 0.000 2.106 66 E HA -0.106 4.245 4.350 0.001 0.000 0.192 66 E C 2.172 178.776 176.600 0.007 0.000 0.984 66 E CA 1.352 57.756 56.400 0.007 0.000 0.806 66 E CB -0.909 28.796 29.700 0.009 0.000 0.750 66 E HN 0.071 nan 8.360 nan 0.000 0.458 67 S N 0.203 115.906 115.700 0.005 0.000 2.359 67 S HA -0.142 4.329 4.470 0.001 0.000 0.224 67 S C 1.794 176.400 174.600 0.010 0.000 1.035 67 S CA 1.239 59.444 58.200 0.008 0.000 1.018 67 S CB -0.267 62.935 63.200 0.003 0.000 0.876 67 S HN 0.281 nan 8.310 nan 0.000 0.448 68 I N 1.308 121.883 120.570 0.009 0.000 2.179 68 I HA -0.119 4.052 4.170 0.001 0.000 0.242 68 I C 2.670 178.802 176.117 0.024 0.000 1.088 68 I CA 1.227 62.541 61.300 0.024 0.000 1.357 68 I CB -1.657 36.366 38.000 0.037 0.000 1.051 68 I HN 0.298 nan 8.210 nan 0.000 0.409 69 S N 0.564 116.276 115.700 0.020 0.000 2.359 69 S HA -0.216 4.255 4.470 0.001 0.000 0.224 69 S C 2.069 176.673 174.600 0.007 0.000 1.035 69 S CA 1.489 59.699 58.200 0.016 0.000 1.018 69 S CB -0.055 63.154 63.200 0.014 0.000 0.876 69 S HN 0.355 nan 8.310 nan 0.000 0.448 70 K N 0.628 121.029 120.400 0.003 0.000 2.026 70 K HA -0.039 4.282 4.320 0.001 0.000 0.208 70 K C 2.448 179.043 176.600 -0.009 0.000 1.048 70 K CA 1.228 57.511 56.287 -0.007 0.000 0.929 70 K CB -0.474 32.020 32.500 -0.012 0.000 0.713 70 K HN 0.442 nan 8.250 nan 0.000 0.439 71 A N 0.999 123.817 122.820 -0.002 0.000 1.940 71 A HA -0.137 4.183 4.320 0.001 0.000 0.219 71 A C 2.358 179.936 177.584 -0.009 0.000 1.176 71 A CA 1.510 53.545 52.037 -0.004 0.000 0.631 71 A CB -0.647 18.357 19.000 0.006 0.000 0.814 71 A HN 0.091 nan 8.150 nan 0.000 0.446 72 V N 0.474 120.387 119.914 -0.001 0.000 2.307 72 V HA -0.225 3.896 4.120 0.001 0.000 0.245 72 V C 2.192 178.281 176.094 -0.008 0.000 1.045 72 V CA 2.247 64.545 62.300 -0.003 0.000 1.024 72 V CB -0.782 31.048 31.823 0.011 0.000 0.651 72 V HN 0.495 nan 8.190 nan 0.000 0.449 73 D N 0.263 120.659 120.400 -0.007 0.000 2.123 73 D HA -0.138 4.502 4.640 0.001 0.000 0.196 73 D C 1.940 178.230 176.300 -0.017 0.000 0.992 73 D CA 1.341 55.335 54.000 -0.010 0.000 0.833 73 D CB -0.223 40.571 40.800 -0.010 0.000 0.954 73 D HN 0.354 nan 8.370 nan 0.000 0.455 74 L N -0.579 120.632 121.223 -0.021 0.000 2.552 74 L HA 0.121 4.462 4.340 0.001 0.000 0.227 74 L C 1.525 178.378 176.870 -0.027 0.000 1.146 74 L CA 0.462 55.286 54.840 -0.026 0.000 0.858 74 L CB -0.195 41.845 42.059 -0.031 0.000 0.969 74 L HN 0.124 nan 8.230 nan 0.000 0.451 75 G N 0.169 108.952 108.800 -0.027 0.000 2.143 75 G HA2 -0.306 3.654 3.960 0.001 0.000 0.248 75 G HA3 -0.306 3.654 3.960 0.001 0.000 0.248 75 G C 0.788 175.665 174.900 -0.039 0.000 0.991 75 G CA 0.512 45.592 45.100 -0.033 0.000 0.689 75 G HN 0.394 nan 8.290 nan 0.000 0.522 76 I N 0.262 120.811 120.570 -0.035 0.000 2.353 76 I HA 0.146 4.316 4.170 0.001 0.000 0.248 76 I C 1.666 177.758 176.117 -0.042 0.000 1.119 76 I CA 1.525 62.804 61.300 -0.036 0.000 1.417 76 I CB -0.113 37.871 38.000 -0.026 0.000 1.078 76 I HN 0.547 nan 8.210 nan 0.000 0.421 77 I N -3.963 116.581 120.570 -0.044 0.000 2.892 77 I HA 0.376 4.547 4.170 0.001 0.000 0.306 77 I C -0.104 175.961 176.117 -0.087 0.000 1.078 77 I CA -0.768 60.490 61.300 -0.069 0.000 1.032 77 I CB 1.910 39.884 38.000 -0.043 0.000 1.229 77 I HN -0.206 nan 8.210 nan 0.000 0.435 78 D N 1.332 121.638 120.400 -0.157 0.000 2.213 78 D HA 0.057 4.698 4.640 0.001 0.000 0.205 78 D C 0.205 176.461 176.300 -0.075 0.000 0.961 78 D CA 1.360 55.273 54.000 -0.145 0.000 0.853 78 D CB 0.683 41.332 40.800 -0.252 0.000 0.967 78 D HN 0.693 nan 8.370 nan 0.000 0.496 79 E N -0.996 119.163 120.200 -0.068 0.000 2.388 79 E HA 0.507 4.858 4.350 0.001 0.000 0.280 79 E C -1.301 175.325 176.600 0.043 0.000 1.019 79 E CA -0.605 55.824 56.400 0.049 0.000 0.806 79 E CB 1.987 31.784 29.700 0.161 0.000 1.246 79 E HN 0.073 nan 8.360 nan 0.000 0.443 80 G N 0.352 109.235 108.800 0.138 0.000 2.727 80 G HA2 0.687 4.648 3.960 0.001 0.000 0.289 80 G HA3 0.687 4.648 3.960 0.001 0.000 0.289 80 G C -1.255 173.840 174.900 0.325 0.000 1.418 80 G CA 0.005 45.227 45.100 0.204 0.000 0.818 80 G HN 0.430 nan 8.290 nan 0.000 0.486 81 T N -2.504 112.251 114.554 0.335 0.000 2.786 81 T HA 0.534 4.884 4.350 0.001 0.000 0.316 81 T C 0.560 175.390 174.700 0.217 0.000 1.503 81 T CA 0.679 62.944 62.100 0.275 0.000 1.019 81 T CB 1.320 70.365 68.868 0.296 0.000 1.415 81 T HN 1.266 nan 8.240 nan 0.000 0.496 82 T N -0.974 113.672 114.554 0.152 0.000 3.044 82 T HA 0.355 4.706 4.350 0.001 0.000 0.260 82 T C 0.642 175.494 174.700 0.254 0.000 1.019 82 T CA 0.071 62.218 62.100 0.077 0.000 0.921 82 T CB 0.205 69.083 68.868 0.016 0.000 1.053 82 T HN 0.483 nan 8.240 nan 0.000 0.533 83 S N 1.126 116.985 115.700 0.265 0.000 2.461 83 S HA 0.404 4.875 4.470 0.001 0.000 0.322 83 S C 1.027 175.700 174.600 0.123 0.000 1.063 83 S CA -0.869 57.438 58.200 0.177 0.000 1.120 83 S CB 0.305 63.541 63.200 0.059 0.000 0.968 83 S HN 0.286 nan 8.310 nan 0.000 0.467 84 I N 6.262 126.854 120.570 0.038 0.000 2.248 84 I HA -0.135 4.035 4.170 0.001 0.000 0.248 84 I C 2.229 178.198 176.117 -0.247 0.000 1.107 84 I CA 2.152 63.234 61.300 -0.363 0.000 1.373 84 I CB -0.599 37.182 38.000 -0.364 0.000 1.055 84 I HN 0.791 nan 8.210 nan 0.000 0.418 85 A N -0.192 122.538 122.820 -0.149 0.000 1.972 85 A HA -0.223 4.098 4.320 0.001 0.000 0.219 85 A C 2.347 179.817 177.584 -0.191 0.000 1.169 85 A CA 1.587 53.536 52.037 -0.147 0.000 0.635 85 A CB -0.649 18.288 19.000 -0.105 0.000 0.810 85 A HN 0.375 nan 8.150 nan 0.000 0.446 86 K N 0.332 120.606 120.400 -0.209 0.000 2.365 86 K HA -0.002 4.319 4.320 0.001 0.000 0.199 86 K C 1.629 177.852 176.600 -0.627 0.000 1.045 86 K CA 0.949 57.037 56.287 -0.332 0.000 0.962 86 K CB -0.358 31.992 32.500 -0.251 0.000 0.759 86 K HN 0.308 nan 8.250 nan 0.000 0.469 87 V N 1.095 120.718 119.914 -0.485 0.000 2.469 87 V HA -0.202 3.918 4.120 0.001 0.000 0.251 87 V C 2.202 178.044 176.094 -0.420 0.000 1.064 87 V CA 1.728 63.733 62.300 -0.491 0.000 1.066 87 V CB -0.410 31.293 31.823 -0.201 0.000 0.667 87 V HN 0.410 nan 8.190 nan 0.000 0.461 88 E N -0.175 119.840 120.200 -0.308 0.000 2.265 88 E HA -0.244 4.107 4.350 0.001 0.000 0.196 88 E C 1.648 178.112 176.600 -0.227 0.000 0.996 88 E CA 1.070 57.351 56.400 -0.197 0.000 0.832 88 E CB -0.025 29.591 29.700 -0.140 0.000 0.756 88 E HN 0.611 nan 8.360 nan 0.000 0.491 89 D N -0.510 119.654 120.400 -0.392 0.000 2.264 89 D HA -0.128 4.512 4.640 0.001 0.000 0.208 89 D C 1.026 177.173 176.300 -0.256 0.000 0.966 89 D CA 0.698 54.494 54.000 -0.341 0.000 0.864 89 D CB -0.024 40.514 40.800 -0.436 0.000 0.933 89 D HN 0.247 nan 8.370 nan 0.000 0.499 90 F N 0.679 120.443 119.950 -0.309 0.000 2.664 90 F HA 0.118 4.645 4.527 0.001 0.000 0.296 90 F C 0.988 176.660 175.800 -0.213 0.000 1.125 90 F CA -0.425 57.242 58.000 -0.555 0.000 1.444 90 F CB -0.750 37.732 39.000 -0.864 0.000 1.114 90 F HN -0.301 nan 8.300 nan 0.000 0.576 91 S N 0.445 116.170 115.700 0.042 0.000 3.524 91 S HA -0.152 4.319 4.470 0.001 0.000 0.377 91 S C -2.551 172.125 174.600 0.127 0.000 0.949 91 S CA -0.353 57.887 58.200 0.066 0.000 1.264 91 S CB -1.900 61.340 63.200 0.066 0.000 0.918 91 S HN 0.096 nan 8.310 nan 0.000 0.517 92 P HA 0.253 nan 4.420 nan 0.000 0.271 92 P C 0.429 177.810 177.300 0.135 0.000 1.220 92 P CA -0.248 62.959 63.100 0.179 0.000 0.768 92 P CB 0.549 32.349 31.700 0.167 0.000 0.848 93 D N 1.238 121.739 120.400 0.169 0.000 2.417 93 D HA 0.122 4.763 4.640 0.001 0.000 0.207 93 D C -0.463 175.951 176.300 0.191 0.000 1.075 93 D CA 0.083 54.172 54.000 0.147 0.000 0.851 93 D CB -0.113 40.776 40.800 0.148 0.000 0.976 93 D HN 0.255 nan 8.370 nan 0.000 0.505 94 F N 0.974 120.937 119.950 0.022 0.000 2.653 94 F HA 0.483 5.011 4.527 0.001 0.000 0.327 94 F C -1.285 174.497 175.800 -0.030 0.000 1.195 94 F CA -0.872 57.111 58.000 -0.028 0.000 0.993 94 F CB 1.423 40.387 39.000 -0.059 0.000 1.259 94 F HN -0.265 nan 8.300 nan 0.000 0.478 98 S N -0.645 115.082 115.700 0.044 0.000 2.937 98 S HA 0.149 4.620 4.470 0.001 0.000 0.252 98 S C 0.368 175.111 174.600 0.238 0.000 1.022 98 S CA -0.234 58.071 58.200 0.175 0.000 1.079 98 S CB 0.776 64.059 63.200 0.139 0.000 1.035 98 S HN 0.691 nan 8.310 nan 0.000 0.594 99 S N 1.802 117.697 115.700 0.325 0.000 2.694 99 S HA 0.624 5.095 4.470 0.001 0.000 0.278 99 S C -3.077 171.672 174.600 0.248 0.000 1.152 99 S CA -1.466 56.895 58.200 0.269 0.000 1.010 99 S CB -0.463 62.891 63.200 0.257 0.000 1.104 99 S HN -0.050 nan 8.310 nan 0.000 0.547 100 P HA 0.168 nan 4.420 nan 0.000 0.268 100 P C 0.884 177.926 177.300 -0.430 0.000 1.205 100 P CA -0.303 62.714 63.100 -0.137 0.000 0.771 100 P CB 0.388 32.023 31.700 -0.108 0.000 0.858 101 V N 4.194 123.661 119.914 -0.745 0.000 2.370 101 V HA -0.304 3.817 4.120 0.001 0.000 0.252 101 V C 2.357 178.009 176.094 -0.737 0.000 1.068 101 V CA 2.367 63.905 62.300 -1.271 0.000 1.061 101 V CB -1.141 30.220 31.823 -0.771 0.000 0.656 101 V HN 0.682 nan 8.190 nan 0.000 0.455 102 R N 1.289 121.560 120.500 -0.383 0.000 2.249 102 R HA -0.161 4.179 4.340 0.001 0.000 0.230 102 R C 1.869 178.108 176.300 -0.102 0.000 1.121 102 R CA 1.794 57.776 56.100 -0.198 0.000 0.997 102 R CB -1.039 29.180 30.300 -0.136 0.000 0.867 102 R HN 0.651 nan 8.270 nan 0.000 0.465 103 T N -2.950 111.566 114.554 -0.065 0.000 3.065 103 T HA 0.096 4.447 4.350 0.001 0.000 0.252 103 T C 1.410 176.262 174.700 0.255 0.000 1.099 103 T CA -0.253 61.907 62.100 0.100 0.000 1.063 103 T CB -0.133 68.825 68.868 0.151 0.000 0.948 103 T HN 0.052 nan 8.240 nan 0.000 0.506 104 F N 2.806 122.742 119.950 -0.024 0.000 2.065 104 F HA 0.078 4.606 4.527 0.001 0.000 0.298 104 F C 2.647 178.409 175.800 -0.064 0.000 1.112 104 F CA 0.712 58.687 58.000 -0.042 0.000 1.212 104 F CB -0.971 37.988 39.000 -0.069 0.000 0.975 104 F HN 0.196 nan 8.300 nan 0.000 0.476 105 R N 0.025 120.606 120.500 0.135 0.000 2.083 105 R HA -0.191 4.150 4.340 0.001 0.000 0.237 105 R C 2.227 178.546 176.300 0.033 0.000 1.137 105 R CA 1.582 57.704 56.100 0.037 0.000 0.951 105 R CB -0.697 29.611 30.300 0.012 0.000 0.851 105 R HN 0.299 nan 8.270 nan 0.000 0.434 106 E N 1.482 121.712 120.200 0.049 0.000 2.077 106 E HA -0.197 4.154 4.350 0.001 0.000 0.193 106 E C 1.952 178.578 176.600 0.044 0.000 0.989 106 E CA 1.335 57.760 56.400 0.042 0.000 0.800 106 E CB -0.068 29.659 29.700 0.046 0.000 0.746 106 E HN 0.356 nan 8.360 nan 0.000 0.452 107 I N 1.104 121.714 120.570 0.067 0.000 2.252 107 I HA -0.243 3.927 4.170 0.001 0.000 0.245 107 I C 2.696 178.810 176.117 -0.005 0.000 1.102 107 I CA 1.016 62.344 61.300 0.046 0.000 1.385 107 I CB -0.378 37.678 38.000 0.093 0.000 1.064 107 I HN 0.123 nan 8.210 nan 0.000 0.414 108 A N 0.840 123.650 122.820 -0.017 0.000 1.908 108 A HA -0.238 4.082 4.320 0.001 0.000 0.218 108 A C 2.297 179.870 177.584 -0.019 0.000 1.181 108 A CA 1.658 53.662 52.037 -0.055 0.000 0.627 108 A CB -0.451 18.483 19.000 -0.109 0.000 0.818 108 A HN 0.325 nan 8.150 nan 0.000 0.445 109 K N -0.435 119.973 120.400 0.014 0.000 2.063 109 K HA -0.140 4.180 4.320 0.001 0.000 0.208 109 K C 2.020 178.713 176.600 0.156 0.000 1.048 109 K CA 1.384 57.717 56.287 0.076 0.000 0.928 109 K CB -0.125 32.421 32.500 0.078 0.000 0.713 109 K HN 0.209 nan 8.250 nan 0.000 0.442 110 K N 1.084 121.527 120.400 0.071 0.000 2.057 110 K HA -0.060 4.261 4.320 0.001 0.000 0.206 110 K C 2.137 178.776 176.600 0.066 0.000 1.050 110 K CA 1.081 57.395 56.287 0.045 0.000 0.935 110 K CB -0.374 32.095 32.500 -0.052 0.000 0.715 110 K HN 0.177 nan 8.250 nan 0.000 0.439 111 L N 1.695 122.920 121.223 0.003 0.000 2.191 111 L HA -0.173 4.167 4.340 0.001 0.000 0.212 111 L C 2.467 179.341 176.870 0.006 0.000 1.103 111 L CA 1.356 56.184 54.840 -0.020 0.000 0.769 111 L CB -0.696 41.331 42.059 -0.053 0.000 0.908 111 L HN 0.215 nan 8.230 nan 0.000 0.438 112 S N -0.834 114.876 115.700 0.016 0.000 2.419 112 S HA -0.218 4.252 4.470 0.001 0.000 0.235 112 S C 1.741 176.265 174.600 -0.126 0.000 1.019 112 S CA 1.088 59.242 58.200 -0.077 0.000 0.982 112 S CB -0.569 62.541 63.200 -0.150 0.000 0.789 112 S HN 0.452 nan 8.310 nan 0.000 0.490 113 Y N 0.798 121.066 120.300 -0.053 0.000 2.503 113 Y HA 0.438 4.989 4.550 0.001 0.000 0.278 113 Y C 2.045 177.912 175.900 -0.055 0.000 1.111 113 Y CA -0.162 57.909 58.100 -0.049 0.000 1.270 113 Y CB -0.156 38.274 38.460 -0.050 0.000 1.063 113 Y HN 0.259 nan 8.280 nan 0.000 0.548 114 I N -0.749 119.874 120.570 0.087 0.000 2.556 114 I HA -0.066 4.105 4.170 0.001 0.000 0.251 114 I C 0.413 176.525 176.117 -0.009 0.000 1.105 114 I CA 0.332 61.639 61.300 0.012 0.000 1.436 114 I CB -0.075 37.903 38.000 -0.037 0.000 1.139 114 I HN -0.105 nan 8.210 nan 0.000 0.438 115 L N 1.189 122.405 121.223 -0.013 0.000 2.426 115 L HA 0.111 4.452 4.340 0.001 0.000 0.271 115 L C 0.766 177.627 176.870 -0.015 0.000 1.169 115 L CA -0.018 54.813 54.840 -0.014 0.000 0.836 115 L CB 0.739 42.786 42.059 -0.020 0.000 1.112 115 L HN 0.145 nan 8.230 nan 0.000 0.465 116 S N 1.049 116.746 115.700 -0.005 0.000 2.579 116 S HA 0.002 4.472 4.470 0.001 0.000 0.275 116 S C 1.144 175.738 174.600 -0.011 0.000 1.345 116 S CA -0.473 57.724 58.200 -0.005 0.000 1.031 116 S CB 0.904 64.109 63.200 0.008 0.000 0.892 116 S HN 0.655 nan 8.310 nan 0.000 0.529 117 E N 1.612 121.803 120.200 -0.015 0.000 2.153 117 E HA -0.145 4.206 4.350 0.001 0.000 0.194 117 E C 1.392 177.987 176.600 -0.008 0.000 0.988 117 E CA 1.323 57.712 56.400 -0.018 0.000 0.811 117 E CB -0.320 29.368 29.700 -0.020 0.000 0.746 117 E HN 0.871 nan 8.360 nan 0.000 0.466 118 D N -0.119 120.282 120.400 0.001 0.000 2.363 118 D HA -0.014 4.626 4.640 0.001 0.000 0.226 118 D C 0.599 176.908 176.300 0.016 0.000 1.020 118 D CA 0.212 54.218 54.000 0.010 0.000 0.892 118 D CB -0.266 40.545 40.800 0.017 0.000 0.900 118 D HN -0.031 nan 8.370 nan 0.000 0.531 119 A N -0.005 122.821 122.820 0.010 0.000 2.346 119 A HA 0.467 4.787 4.320 0.001 0.000 0.252 119 A C 0.237 177.806 177.584 -0.024 0.000 1.089 119 A CA -0.108 51.935 52.037 0.010 0.000 0.797 119 A CB 0.385 19.387 19.000 0.004 0.000 1.047 119 A HN 0.145 nan 8.150 nan 0.000 0.494 120 T N 0.559 115.076 114.554 -0.061 0.000 2.824 120 T HA 0.545 4.896 4.350 0.001 0.000 0.282 120 T C -0.851 173.646 174.700 -0.338 0.000 0.993 120 T CA -0.267 61.730 62.100 -0.170 0.000 0.967 120 T CB 1.236 70.018 68.868 -0.143 0.000 0.960 120 T HN 0.492 nan 8.240 nan 0.000 0.441 121 V N 3.688 123.427 119.914 -0.293 0.000 2.531 121 V HA 0.707 4.827 4.120 0.001 0.000 0.301 121 V C -0.001 175.857 176.094 -0.394 0.000 1.034 121 V CA -0.618 61.510 62.300 -0.286 0.000 0.865 121 V CB 1.936 33.738 31.823 -0.035 0.000 0.995 121 V HN 1.041 nan 8.190 nan 0.000 0.424 122 T N 2.939 117.195 114.554 -0.496 0.000 2.804 122 T HA 0.671 5.022 4.350 0.001 0.000 0.290 122 T C -1.351 173.165 174.700 -0.307 0.000 1.099 122 T CA -0.712 61.079 62.100 -0.516 0.000 1.011 122 T CB 2.321 70.907 68.868 -0.469 0.000 1.291 122 T HN 0.892 nan 8.240 nan 0.000 0.523 123 D N -0.880 119.410 120.400 -0.184 0.000 2.626 123 D HA 0.228 4.869 4.640 0.001 0.000 0.278 123 D C -0.820 175.529 176.300 0.081 0.000 1.211 123 D CA -0.683 53.271 54.000 -0.076 0.000 0.903 123 D CB 1.594 42.386 40.800 -0.014 0.000 1.408 123 D HN 0.514 nan 8.370 nan 0.000 0.454 124 Q N -0.240 119.657 119.800 0.162 0.000 2.139 124 Q HA 0.293 4.633 4.340 0.001 0.000 0.219 124 Q C 0.760 176.862 176.000 0.171 0.000 0.805 124 Q CA -0.505 55.421 55.803 0.206 0.000 1.024 124 Q CB 1.529 30.420 28.738 0.254 0.000 1.163 124 Q HN 0.582 nan 8.270 nan 0.000 0.485 125 G N 0.596 109.532 108.800 0.226 0.000 2.287 125 G HA2 -0.048 3.912 3.960 0.001 0.000 0.235 125 G HA3 -0.048 3.912 3.960 0.001 0.000 0.235 125 G C 0.568 175.265 174.900 -0.337 0.000 1.258 125 G CA -0.147 44.963 45.100 0.018 0.000 0.884 125 G HN 0.132 nan 8.290 nan 0.000 0.518 126 S N 0.109 115.519 115.700 -0.484 0.000 2.481 126 S HA 0.010 4.481 4.470 0.001 0.000 0.231 126 S C 1.117 175.432 174.600 -0.475 0.000 0.996 126 S CA 0.855 58.569 58.200 -0.810 0.000 0.942 126 S CB -0.273 62.603 63.200 -0.539 0.000 0.768 126 S HN 0.911 nan 8.310 nan 0.000 0.520 127 V N -1.588 118.161 119.914 -0.275 0.000 2.769 127 V HA 0.673 4.793 4.120 0.001 0.000 0.312 127 V C -0.135 175.897 176.094 -0.103 0.000 1.061 127 V CA -0.942 61.327 62.300 -0.052 0.000 0.931 127 V CB 2.233 34.023 31.823 -0.055 0.000 1.010 127 V HN -0.172 nan 8.190 nan 0.000 0.433 128 K N 2.180 122.557 120.400 -0.040 0.000 3.959 128 K HA 0.595 4.915 4.320 0.001 0.000 0.251 128 K C 1.203 177.827 176.600 0.040 0.000 1.293 128 K CA 0.299 56.543 56.287 -0.073 0.000 1.563 128 K CB -0.331 32.030 32.500 -0.231 0.000 2.393 128 K HN 1.437 nan 8.250 nan 0.000 0.488 129 G N 2.971 111.834 108.800 0.106 0.000 2.614 129 G HA2 -0.346 3.615 3.960 0.001 0.000 0.303 129 G HA3 -0.346 3.615 3.960 0.001 0.000 0.303 129 G C 0.720 175.734 174.900 0.190 0.000 1.270 129 G CA 0.928 46.131 45.100 0.171 0.000 0.988 129 G HN 0.262 nan 8.290 nan 0.000 0.551 130 K N -0.046 120.491 120.400 0.228 0.000 2.211 130 K HA -0.030 4.290 4.320 0.001 0.000 0.204 130 K C 2.555 179.260 176.600 0.175 0.000 1.047 130 K CA 1.528 57.992 56.287 0.296 0.000 0.935 130 K CB -0.720 31.884 32.500 0.173 0.000 0.728 130 K HN 0.495 nan 8.250 nan 0.000 0.452 131 L N 1.053 122.319 121.223 0.073 0.000 2.021 131 L HA -0.212 4.129 4.340 0.001 0.000 0.215 131 L C 2.046 178.888 176.870 -0.047 0.000 1.074 131 L CA 1.536 56.381 54.840 0.010 0.000 0.760 131 L CB -0.593 41.468 42.059 0.003 0.000 0.889 131 L HN -0.106 nan 8.230 nan 0.000 0.433 132 V N -0.833 119.040 119.914 -0.067 0.000 2.332 132 V HA -0.350 3.770 4.120 0.001 0.000 0.248 132 V C 2.300 178.261 176.094 -0.223 0.000 1.055 132 V CA 2.261 64.488 62.300 -0.121 0.000 1.038 132 V CB -0.982 30.698 31.823 -0.239 0.000 0.651 132 V HN 0.509 nan 8.190 nan 0.000 0.450 133 Y N 0.269 120.582 120.300 0.022 0.000 2.314 133 Y HA -0.122 4.428 4.550 0.001 0.000 0.293 133 Y C 2.447 178.319 175.900 -0.045 0.000 1.129 133 Y CA 1.139 59.242 58.100 0.004 0.000 1.201 133 Y CB -0.585 37.882 38.460 0.012 0.000 0.999 133 Y HN 0.295 nan 8.280 nan 0.000 0.541 134 D N 0.132 120.570 120.400 0.063 0.000 2.117 134 D HA -0.134 4.507 4.640 0.001 0.000 0.198 134 D C 2.164 178.389 176.300 -0.125 0.000 0.982 134 D CA 1.189 55.180 54.000 -0.014 0.000 0.828 134 D CB -0.399 40.391 40.800 -0.016 0.000 0.967 134 D HN 0.307 nan 8.370 nan 0.000 0.464 135 L N 0.789 121.838 121.223 -0.291 0.000 2.141 135 L HA -0.096 4.245 4.340 0.001 0.000 0.209 135 L C 2.283 178.905 176.870 -0.413 0.000 1.094 135 L CA 0.905 55.412 54.840 -0.555 0.000 0.763 135 L CB -0.328 40.937 42.059 -1.323 0.000 0.908 135 L HN 0.006 nan 8.230 nan 0.000 0.437 136 E N 0.226 120.297 120.200 -0.214 0.000 2.072 136 E HA -0.177 4.174 4.350 0.001 0.000 0.191 136 E C 1.790 178.378 176.600 -0.021 0.000 0.985 136 E CA 0.987 57.378 56.400 -0.015 0.000 0.801 136 E CB -0.100 29.642 29.700 0.070 0.000 0.750 136 E HN 0.492 nan 8.360 nan 0.000 0.452 137 N N 0.671 119.358 118.700 -0.022 0.000 2.309 137 N HA -0.086 4.655 4.740 0.001 0.000 0.182 137 N C 1.815 177.299 175.510 -0.043 0.000 1.018 137 N CA 0.855 53.896 53.050 -0.015 0.000 0.876 137 N CB 0.038 38.526 38.487 0.002 0.000 0.972 137 N HN 0.237 nan 8.380 nan 0.000 0.434 138 I N 0.180 120.705 120.570 -0.075 0.000 2.385 138 I HA -0.079 4.092 4.170 0.001 0.000 0.244 138 I C 1.614 177.679 176.117 -0.086 0.000 1.089 138 I CA 0.712 61.964 61.300 -0.081 0.000 1.410 138 I CB 0.008 37.952 38.000 -0.093 0.000 1.117 138 I HN -0.039 nan 8.210 nan 0.000 0.429 139 L N 0.169 121.338 121.223 -0.091 0.000 2.529 139 L HA 0.290 4.631 4.340 0.001 0.000 0.223 139 L C 1.362 178.219 176.870 -0.022 0.000 1.113 139 L CA 0.281 55.088 54.840 -0.056 0.000 0.861 139 L CB -0.642 41.397 42.059 -0.033 0.000 1.012 139 L HN 0.456 nan 8.230 nan 0.000 0.461 140 G N 0.710 109.502 108.800 -0.014 0.000 2.547 140 G HA2 -0.320 3.640 3.960 0.001 0.000 0.271 140 G HA3 -0.320 3.640 3.960 0.001 0.000 0.271 140 G C 0.686 175.604 174.900 0.029 0.000 1.209 140 G CA 0.038 45.139 45.100 0.001 0.000 0.959 140 G HN 0.089 nan 8.290 nan 0.000 0.563 141 K N 0.913 121.321 120.400 0.013 0.000 2.519 141 K HA -0.006 4.315 4.320 0.001 0.000 0.196 141 K C 2.570 179.174 176.600 0.006 0.000 1.041 141 K CA 1.107 57.401 56.287 0.011 0.000 0.954 141 K CB -0.186 32.314 32.500 -0.000 0.000 0.774 141 K HN 0.539 nan 8.250 nan 0.000 0.480 142 R N -0.522 119.987 120.500 0.014 0.000 2.115 142 R HA -0.023 4.318 4.340 0.001 0.000 0.226 142 R C 0.818 177.116 176.300 -0.002 0.000 1.100 142 R CA 0.281 56.379 56.100 -0.003 0.000 0.980 142 R CB -0.126 30.172 30.300 -0.003 0.000 0.875 142 R HN -0.005 nan 8.270 nan 0.000 0.445 143 F N 1.018 120.902 119.950 -0.109 0.000 2.412 143 F HA 0.207 4.735 4.527 0.001 0.000 0.348 143 F C -0.361 175.365 175.800 -0.123 0.000 1.102 143 F CA -0.508 57.414 58.000 -0.129 0.000 1.196 143 F CB 0.962 39.892 39.000 -0.117 0.000 1.144 143 F HN -0.381 nan 8.300 nan 0.000 0.541 144 V N 5.569 124.763 119.914 -1.200 0.000 2.524 144 V HA 0.450 4.570 4.120 0.001 0.000 0.297 144 V C 0.203 175.573 176.094 -1.207 0.000 1.035 144 V CA -0.831 60.955 62.300 -0.857 0.000 0.867 144 V CB 1.335 32.887 31.823 -0.452 0.000 1.004 144 V HN 0.992 nan 8.190 nan 0.000 0.426 145 G N 2.630 110.945 108.800 -0.808 0.000 2.432 145 G HA2 0.637 4.597 3.960 0.001 0.000 0.257 145 G HA3 0.637 4.597 3.960 0.001 0.000 0.257 145 G C 0.078 174.852 174.900 -0.210 0.000 1.238 145 G CA 0.264 45.122 45.100 -0.404 0.000 0.838 145 G HN 1.120 nan 8.290 nan 0.000 0.547 146 G N -0.281 108.458 108.800 -0.102 0.000 2.690 146 G HA2 0.614 4.574 3.960 0.001 0.000 0.291 146 G HA3 0.614 4.574 3.960 0.001 0.000 0.291 146 G C -1.703 173.196 174.900 -0.002 0.000 1.403 146 G CA -0.674 44.397 45.100 -0.047 0.000 0.864 146 G HN 0.902 nan 8.290 nan 0.000 0.480 147 H N 1.286 120.227 119.070 -0.215 0.000 3.277 147 H HA 0.367 4.924 4.556 0.001 0.000 0.329 147 H C -2.877 172.271 175.328 -0.300 0.000 1.034 147 H CA -1.661 54.264 56.048 -0.205 0.000 1.530 147 H CB 3.217 32.870 29.762 -0.181 0.000 1.837 147 H HN 0.385 nan 8.280 nan 0.000 0.493 148 P HA 0.098 nan 4.420 nan 0.000 0.282 148 P C 0.078 177.188 177.300 -0.316 0.000 1.262 148 P CA -0.534 62.337 63.100 -0.381 0.000 0.773 148 P CB 1.492 33.048 31.700 -0.241 0.000 0.879 149 I N 3.112 123.451 120.570 -0.385 0.000 2.204 149 I HA 0.288 4.459 4.170 0.001 0.000 0.291 149 I C 0.704 176.790 176.117 -0.051 0.000 1.153 149 I CA -0.462 60.653 61.300 -0.308 0.000 1.546 149 I CB -1.334 36.510 38.000 -0.261 0.000 1.490 149 I HN 0.325 nan 8.210 nan 0.000 0.697 150 A N 3.123 125.964 122.820 0.035 0.000 2.446 150 A HA 0.786 5.107 4.320 0.001 0.000 0.282 150 A C 0.216 177.885 177.584 0.141 0.000 1.102 150 A CA -0.368 51.718 52.037 0.082 0.000 0.737 150 A CB 1.022 20.053 19.000 0.052 0.000 1.212 150 A HN 0.546 nan 8.150 nan 0.000 0.434 151 G N -0.135 108.748 108.800 0.138 0.000 2.705 151 G HA2 0.795 4.756 3.960 0.001 0.000 0.299 151 G HA3 0.795 4.756 3.960 0.001 0.000 0.299 151 G C -0.359 174.583 174.900 0.070 0.000 1.315 151 G CA -0.155 45.036 45.100 0.151 0.000 1.045 151 G HN 1.285 nan 8.290 nan 0.000 0.517 152 T N -1.990 112.553 114.554 -0.018 0.000 2.831 152 T HA 0.355 4.706 4.350 0.001 0.000 0.333 152 T C -0.681 173.915 174.700 -0.173 0.000 1.684 152 T CA -0.398 61.574 62.100 -0.213 0.000 1.049 152 T CB 1.691 70.114 68.868 -0.742 0.000 1.518 152 T HN 0.345 nan 8.240 nan 0.000 0.491 153 E N 0.645 120.727 120.200 -0.197 0.000 2.498 153 E HA 0.317 4.668 4.350 0.001 0.000 0.203 153 E C -0.308 176.169 176.600 -0.204 0.000 1.013 153 E CA 0.067 56.394 56.400 -0.122 0.000 0.927 153 E CB 0.403 30.051 29.700 -0.087 0.000 1.012 153 E HN 0.212 nan 8.360 nan 0.000 0.482 154 K N 0.031 120.202 120.400 -0.382 0.000 2.087 154 K HA 0.524 4.845 4.320 0.001 0.000 0.255 154 K C -0.367 176.051 176.600 -0.302 0.000 0.988 154 K CA -0.389 55.635 56.287 -0.439 0.000 0.915 154 K CB 1.668 33.774 32.500 -0.656 0.000 1.043 154 K HN -0.190 nan 8.250 nan 0.000 0.457 155 S N -0.108 115.556 115.700 -0.061 0.000 2.568 155 S HA 0.863 5.333 4.470 0.001 0.000 0.293 155 S C -0.743 174.064 174.600 0.345 0.000 1.089 155 S CA -0.387 57.890 58.200 0.129 0.000 0.945 155 S CB 1.850 65.101 63.200 0.085 0.000 1.077 155 S HN 0.871 nan 8.310 nan 0.000 0.485 156 G N -0.031 108.960 108.800 0.319 0.000 2.712 156 G HA2 -0.091 3.870 3.960 0.001 0.000 0.686 156 G HA3 -0.091 3.870 3.960 0.001 0.000 0.686 156 G C 0.236 175.300 174.900 0.275 0.000 1.181 156 G CA -0.331 44.930 45.100 0.268 0.000 0.762 156 G HN 0.971 nan 8.290 nan 0.000 0.641 157 V N 0.997 120.994 119.914 0.139 0.000 2.720 157 V HA -0.086 4.035 4.120 0.001 0.000 0.256 157 V C 2.480 178.580 176.094 0.011 0.000 1.082 157 V CA 3.141 65.486 62.300 0.075 0.000 1.101 157 V CB -0.394 31.451 31.823 0.036 0.000 0.693 157 V HN 0.801 nan 8.190 nan 0.000 0.479 158 E N -0.468 119.689 120.200 -0.072 0.000 2.204 158 E HA -0.189 4.162 4.350 0.001 0.000 0.195 158 E C 1.474 177.886 176.600 -0.313 0.000 0.990 158 E CA 1.489 57.733 56.400 -0.259 0.000 0.821 158 E CB -0.395 29.028 29.700 -0.462 0.000 0.750 158 E HN 0.839 nan 8.360 nan 0.000 0.477 159 Y N 0.652 121.056 120.300 0.173 0.000 2.457 159 Y HA 0.283 4.834 4.550 0.001 0.000 0.263 159 Y C 0.464 176.491 175.900 0.211 0.000 1.164 159 Y CA -0.398 57.854 58.100 0.254 0.000 1.274 159 Y CB 0.027 38.704 38.460 0.362 0.000 1.097 159 Y HN -0.215 nan 8.280 nan 0.000 0.523 160 S N 1.477 117.212 115.700 0.058 0.000 2.558 160 S HA 0.141 4.612 4.470 0.001 0.000 0.291 160 S C -0.100 174.402 174.600 -0.163 0.000 1.306 160 S CA 0.109 58.151 58.200 -0.265 0.000 1.056 160 S CB 0.172 63.271 63.200 -0.168 0.000 0.836 160 S HN 0.200 nan 8.310 nan 0.000 0.504 161 L N 2.396 123.462 121.223 -0.262 0.000 2.362 161 L HA 0.395 4.736 4.340 0.001 0.000 0.271 161 L C 0.460 177.273 176.870 -0.097 0.000 1.002 161 L CA -0.780 53.993 54.840 -0.112 0.000 0.818 161 L CB 1.676 43.698 42.059 -0.062 0.000 1.298 161 L HN 0.640 nan 8.230 nan 0.000 0.420 162 D N -0.209 120.165 120.400 -0.042 0.000 2.328 162 D HA -0.066 4.574 4.640 0.001 0.000 0.221 162 D C 0.509 176.814 176.300 0.009 0.000 1.072 162 D CA 0.131 54.118 54.000 -0.020 0.000 0.850 162 D CB -0.070 40.718 40.800 -0.020 0.000 0.922 162 D HN 0.592 nan 8.370 nan 0.000 0.516 163 N N -0.094 118.606 118.700 0.001 0.000 2.217 163 N HA -0.013 4.728 4.740 0.001 0.000 0.239 163 N C 1.077 176.585 175.510 -0.004 0.000 1.330 163 N CA -0.402 52.665 53.050 0.030 0.000 0.838 163 N CB -0.490 38.014 38.487 0.027 0.000 1.287 163 N HN 0.053 nan 8.380 nan 0.000 0.498 164 L N 0.577 121.727 121.223 -0.121 0.000 2.081 164 L HA -0.062 4.279 4.340 0.001 0.000 0.212 164 L C 1.023 177.724 176.870 -0.281 0.000 1.080 164 L CA 1.907 56.580 54.840 -0.279 0.000 0.754 164 L CB -0.590 41.119 42.059 -0.584 0.000 0.893 164 L HN 0.201 nan 8.230 nan 0.000 0.433 165 Y N -0.412 119.972 120.300 0.139 0.000 2.511 165 Y HA 0.185 4.735 4.550 0.001 0.000 0.279 165 Y C 0.841 176.803 175.900 0.103 0.000 1.157 165 Y CA -0.588 57.598 58.100 0.144 0.000 1.300 165 Y CB -0.630 37.989 38.460 0.264 0.000 1.052 165 Y HN 0.188 nan 8.280 nan 0.000 0.529 166 E N 0.902 121.215 120.200 0.189 0.000 2.498 166 E HA 0.148 4.499 4.350 0.001 0.000 0.252 166 E C 1.129 177.786 176.600 0.095 0.000 1.025 166 E CA 0.810 57.289 56.400 0.132 0.000 0.938 166 E CB 0.208 29.962 29.700 0.091 0.000 0.947 166 E HN 0.584 nan 8.360 nan 0.000 0.478 167 G N 3.211 112.064 108.800 0.089 0.000 2.179 167 G HA2 -0.253 3.707 3.960 0.001 0.000 0.260 167 G HA3 -0.253 3.707 3.960 0.001 0.000 0.260 167 G C 0.125 175.060 174.900 0.057 0.000 0.977 167 G CA 0.017 45.154 45.100 0.062 0.000 0.641 167 G HN 0.343 nan 8.290 nan 0.000 0.533 168 K N 0.948 121.393 120.400 0.075 0.000 2.143 168 K HA 0.462 4.783 4.320 0.001 0.000 0.272 168 K C 0.656 177.270 176.600 0.023 0.000 1.001 168 K CA -0.500 55.820 56.287 0.055 0.000 0.915 168 K CB 1.225 33.770 32.500 0.075 0.000 1.047 168 K HN 0.326 nan 8.250 nan 0.000 0.458 169 K N 0.856 121.252 120.400 -0.007 0.000 2.295 169 K HA 0.267 4.587 4.320 0.001 0.000 0.270 169 K C -0.326 176.187 176.600 -0.146 0.000 1.011 169 K CA -0.435 55.827 56.287 -0.042 0.000 0.953 169 K CB 0.794 33.295 32.500 0.002 0.000 0.956 169 K HN 0.158 nan 8.250 nan 0.000 0.477 170 V N 4.588 124.383 119.914 -0.198 0.000 2.443 170 V HA 0.230 4.351 4.120 0.001 0.000 0.293 170 V C -0.497 175.452 176.094 -0.242 0.000 1.021 170 V CA -0.909 61.153 62.300 -0.397 0.000 0.848 170 V CB 1.441 32.835 31.823 -0.716 0.000 0.998 170 V HN 0.577 nan 8.190 nan 0.000 0.424 171 I N 6.085 126.534 120.570 -0.201 0.000 2.312 171 I HA 0.406 4.576 4.170 0.001 0.000 0.291 171 I C -0.030 176.095 176.117 0.014 0.000 1.031 171 I CA -0.156 61.150 61.300 0.010 0.000 1.293 171 I CB 1.071 39.181 38.000 0.183 0.000 1.403 171 I HN 0.381 nan 8.210 nan 0.000 0.484 172 L N 5.932 127.230 121.223 0.126 0.000 2.322 172 L HA 0.481 4.822 4.340 0.001 0.000 0.279 172 L C 0.456 177.363 176.870 0.061 0.000 1.036 172 L CA -0.531 54.361 54.840 0.086 0.000 0.807 172 L CB 1.943 44.111 42.059 0.181 0.000 1.226 172 L HN 0.627 nan 8.230 nan 0.000 0.433 173 T N -0.630 113.890 114.554 -0.057 0.000 3.331 173 T HA 0.387 4.737 4.350 0.001 0.000 0.381 173 T C -2.288 172.332 174.700 -0.133 0.000 1.656 173 T CA -1.725 60.342 62.100 -0.055 0.000 1.453 173 T CB 0.420 69.259 68.868 -0.049 0.000 1.066 173 T HN 0.265 nan 8.240 nan 0.000 0.655 174 P HA 0.330 nan 4.420 nan 0.000 0.272 174 P C 0.067 177.309 177.300 -0.096 0.000 1.230 174 P CA 0.035 63.011 63.100 -0.206 0.000 0.788 174 P CB 1.198 32.695 31.700 -0.338 0.000 0.949 175 T N -2.138 112.380 114.554 -0.060 0.000 2.831 175 T HA 0.333 4.683 4.350 0.001 0.000 0.287 175 T C 1.117 175.836 174.700 0.032 0.000 1.070 175 T CA -0.784 61.334 62.100 0.030 0.000 1.010 175 T CB 1.204 70.118 68.868 0.078 0.000 1.264 175 T HN 0.108 nan 8.240 nan 0.000 0.532 176 K N 0.396 120.838 120.400 0.071 0.000 2.152 176 K HA -0.002 4.318 4.320 0.001 0.000 0.206 176 K C 1.770 178.391 176.600 0.034 0.000 1.048 176 K CA 1.285 57.600 56.287 0.047 0.000 0.933 176 K CB -0.231 32.302 32.500 0.054 0.000 0.721 176 K HN 0.573 nan 8.250 nan 0.000 0.447 177 K N 0.315 120.744 120.400 0.049 0.000 2.459 177 K HA 0.028 4.349 4.320 0.001 0.000 0.193 177 K C 0.288 176.897 176.600 0.014 0.000 1.030 177 K CA 0.094 56.403 56.287 0.037 0.000 1.026 177 K CB 0.173 32.709 32.500 0.059 0.000 0.809 177 K HN 0.012 nan 8.250 nan 0.000 0.504 178 T N 1.999 116.548 114.554 -0.008 0.000 2.928 178 T HA -0.061 4.290 4.350 0.001 0.000 0.305 178 T C -0.151 174.525 174.700 -0.040 0.000 1.035 178 T CA 0.059 62.133 62.100 -0.043 0.000 1.145 178 T CB 0.614 69.423 68.868 -0.098 0.000 0.963 178 T HN 0.102 nan 8.240 nan 0.000 0.545 179 D N 1.777 122.152 120.400 -0.041 0.000 2.339 179 D HA 0.103 4.744 4.640 0.001 0.000 0.256 179 D C 1.255 177.535 176.300 -0.033 0.000 1.214 179 D CA -0.168 53.816 54.000 -0.028 0.000 0.877 179 D CB 0.705 41.492 40.800 -0.022 0.000 1.111 179 D HN 0.505 nan 8.370 nan 0.000 0.478 180 K N 3.544 123.932 120.400 -0.019 0.000 2.034 180 K HA -0.286 4.035 4.320 0.001 0.000 0.214 180 K C 1.337 177.939 176.600 0.004 0.000 1.051 180 K CA 1.523 57.804 56.287 -0.009 0.000 0.931 180 K CB 0.125 32.629 32.500 0.006 0.000 0.715 180 K HN 0.354 nan 8.250 nan 0.000 0.446 181 K N -0.031 120.374 120.400 0.009 0.000 2.057 181 K HA -0.116 4.205 4.320 0.001 0.000 0.207 181 K C 2.353 178.967 176.600 0.022 0.000 1.049 181 K CA 1.499 57.798 56.287 0.020 0.000 0.931 181 K CB -0.080 32.432 32.500 0.020 0.000 0.714 181 K HN 0.181 nan 8.250 nan 0.000 0.440 182 R N 0.514 121.017 120.500 0.004 0.000 2.092 182 R HA -0.103 4.238 4.340 0.001 0.000 0.231 182 R C 2.327 178.624 176.300 -0.004 0.000 1.119 182 R CA 0.832 56.932 56.100 -0.000 0.000 0.970 182 R CB -0.335 29.941 30.300 -0.039 0.000 0.864 182 R HN 0.104 nan 8.270 nan 0.000 0.440 183 L N 1.728 122.933 121.223 -0.029 0.000 2.046 183 L HA -0.177 4.164 4.340 0.001 0.000 0.208 183 L C 2.219 179.129 176.870 0.066 0.000 1.077 183 L CA 1.860 56.677 54.840 -0.038 0.000 0.747 183 L CB -0.403 41.582 42.059 -0.123 0.000 0.896 183 L HN -0.017 nan 8.230 nan 0.000 0.432 184 K N -0.887 119.559 120.400 0.076 0.000 2.057 184 K HA -0.215 4.106 4.320 0.001 0.000 0.207 184 K C 2.157 178.818 176.600 0.102 0.000 1.049 184 K CA 1.758 58.111 56.287 0.109 0.000 0.931 184 K CB -0.314 32.233 32.500 0.079 0.000 0.714 184 K HN 0.339 nan 8.250 nan 0.000 0.440 185 L N 0.985 122.259 121.223 0.084 0.000 1.994 185 L HA -0.149 4.191 4.340 0.001 0.000 0.208 185 L C 2.013 178.951 176.870 0.114 0.000 1.071 185 L CA 1.535 56.427 54.840 0.087 0.000 0.745 185 L CB -0.574 41.548 42.059 0.105 0.000 0.892 185 L HN 0.001 nan 8.230 nan 0.000 0.431 186 V N 0.279 120.286 119.914 0.154 0.000 2.332 186 V HA -0.342 3.779 4.120 0.001 0.000 0.248 186 V C 2.694 178.930 176.094 0.236 0.000 1.055 186 V CA 2.233 64.645 62.300 0.187 0.000 1.038 186 V CB -0.886 31.019 31.823 0.137 0.000 0.651 186 V HN 0.597 nan 8.190 nan 0.000 0.450 187 K N 0.391 120.940 120.400 0.249 0.000 2.032 187 K HA -0.263 4.058 4.320 0.001 0.000 0.209 187 K C 2.385 179.104 176.600 0.199 0.000 1.048 187 K CA 2.060 58.513 56.287 0.277 0.000 0.927 187 K CB -0.213 32.437 32.500 0.250 0.000 0.712 187 K HN 0.330 nan 8.250 nan 0.000 0.441 188 R N 0.288 120.861 120.500 0.121 0.000 2.096 188 R HA -0.099 4.241 4.340 0.001 0.000 0.235 188 R C 2.049 178.364 176.300 0.026 0.000 1.127 188 R CA 1.435 57.574 56.100 0.065 0.000 0.968 188 R CB -0.152 30.168 30.300 0.034 0.000 0.861 188 R HN 0.092 nan 8.270 nan 0.000 0.440 189 V N -0.473 119.424 119.914 -0.028 0.000 2.295 189 V HA -0.251 3.869 4.120 0.001 0.000 0.246 189 V C 1.790 177.821 176.094 -0.105 0.000 1.049 189 V CA 1.941 64.141 62.300 -0.167 0.000 1.024 189 V CB -0.604 31.023 31.823 -0.326 0.000 0.648 189 V HN 0.477 nan 8.190 nan 0.000 0.447 190 W N 0.340 121.666 121.300 0.043 0.000 2.363 190 W HA -0.120 4.541 4.660 0.001 0.000 0.296 190 W C 2.543 179.067 176.519 0.009 0.000 1.212 190 W CA 1.164 58.521 57.345 0.020 0.000 1.260 190 W CB -0.091 29.375 29.460 0.010 0.000 1.131 190 W HN 0.254 nan 8.180 nan 0.000 0.530 191 E N 0.001 120.343 120.200 0.237 0.000 2.150 191 E HA -0.198 4.152 4.350 0.001 0.000 0.193 191 E C 1.500 178.155 176.600 0.092 0.000 0.985 191 E CA 1.245 57.730 56.400 0.142 0.000 0.814 191 E CB -0.261 29.497 29.700 0.096 0.000 0.752 191 E HN 0.201 nan 8.360 nan 0.000 0.466 192 D N 0.163 120.591 120.400 0.046 0.000 2.218 192 D HA -0.124 4.516 4.640 0.001 0.000 0.204 192 D C 1.765 178.066 176.300 0.003 0.000 0.976 192 D CA 1.050 55.047 54.000 -0.004 0.000 0.853 192 D CB 0.153 40.911 40.800 -0.071 0.000 0.939 192 D HN 0.209 nan 8.370 nan 0.000 0.481 193 V N -4.057 115.885 119.914 0.046 0.000 3.542 193 V HA 0.570 4.691 4.120 0.001 0.000 0.296 193 V C 1.339 177.551 176.094 0.197 0.000 1.364 193 V CA 0.452 62.807 62.300 0.091 0.000 1.118 193 V CB 0.228 32.092 31.823 0.068 0.000 0.972 193 V HN 0.179 nan 8.190 nan 0.000 0.430 194 G N -0.494 108.406 108.800 0.167 0.000 2.176 194 G HA2 -0.123 3.838 3.960 0.001 0.000 0.232 194 G HA3 -0.123 3.838 3.960 0.001 0.000 0.232 194 G C 0.621 175.628 174.900 0.177 0.000 0.986 194 G CA -0.088 45.108 45.100 0.160 0.000 0.643 194 G HN 1.402 nan 8.290 nan 0.000 0.522 195 G N -0.683 108.253 108.800 0.227 0.000 2.527 195 G HA2 0.543 4.503 3.960 0.001 0.000 0.248 195 G HA3 0.543 4.503 3.960 0.001 0.000 0.248 195 G C 0.100 175.053 174.900 0.088 0.000 1.231 195 G CA 0.300 45.497 45.100 0.161 0.000 0.838 195 G HN 0.994 nan 8.290 nan 0.000 0.570 196 V N 2.436 122.370 119.914 0.032 0.000 2.259 196 V HA 0.149 4.269 4.120 0.001 0.000 0.267 196 V C 0.345 176.423 176.094 -0.027 0.000 1.051 196 V CA -0.623 61.683 62.300 0.009 0.000 0.830 196 V CB 0.770 32.598 31.823 0.008 0.000 1.080 196 V HN 0.477 nan 8.190 nan 0.000 0.467 197 V N 5.677 125.576 119.914 -0.026 0.000 2.614 197 V HA 0.372 4.492 4.120 0.001 0.000 0.291 197 V C 0.330 176.349 176.094 -0.126 0.000 1.049 197 V CA -0.073 62.192 62.300 -0.058 0.000 1.038 197 V CB 0.986 32.808 31.823 -0.001 0.000 0.980 197 V HN 1.061 nan 8.190 nan 0.000 0.481 198 E N 3.656 123.795 120.200 -0.102 0.000 2.390 198 E HA 0.578 4.929 4.350 0.001 0.000 0.277 198 E C -1.901 174.731 176.600 0.053 0.000 0.939 198 E CA -0.918 55.402 56.400 -0.133 0.000 0.769 198 E CB 1.660 31.340 29.700 -0.033 0.000 1.251 198 E HN 0.356 nan 8.360 nan 0.000 0.450 202 P HA -0.040 nan 4.420 nan 0.000 0.216 202 P C 0.994 178.428 177.300 0.224 0.000 1.150 202 P CA 1.538 64.704 63.100 0.110 0.000 0.837 202 P CB 0.023 31.708 31.700 -0.025 0.000 0.786 203 E N -0.845 119.497 120.200 0.237 0.000 2.047 203 E HA -0.133 4.217 4.350 0.001 0.000 0.191 203 E C 1.842 178.585 176.600 0.237 0.000 0.987 203 E CA 0.709 57.246 56.400 0.228 0.000 0.799 203 E CB -1.223 28.586 29.700 0.183 0.000 0.752 203 E HN 0.087 nan 8.360 nan 0.000 0.449 204 L N 0.838 122.190 121.223 0.215 0.000 2.046 204 L HA -0.192 4.148 4.340 0.001 0.000 0.208 204 L C 2.310 179.340 176.870 0.267 0.000 1.077 204 L CA 1.923 56.890 54.840 0.211 0.000 0.747 204 L CB -0.673 41.482 42.059 0.160 0.000 0.896 204 L HN 0.327 nan 8.230 nan 0.000 0.432 205 H N -0.426 118.780 119.070 0.227 0.000 2.319 205 H HA -0.193 4.364 4.556 0.001 0.000 0.297 205 H C 1.565 177.101 175.328 0.347 0.000 1.097 205 H CA 2.240 58.485 56.048 0.329 0.000 1.285 205 H CB -0.067 29.877 29.762 0.304 0.000 1.368 205 H HN 0.388 nan 8.280 nan 0.000 0.495 206 D N -0.361 120.296 120.400 0.428 0.000 2.178 206 D HA -0.141 4.499 4.640 0.001 0.000 0.201 206 D C 2.060 178.465 176.300 0.176 0.000 0.980 206 D CA 0.961 55.160 54.000 0.331 0.000 0.842 206 D CB -0.662 40.337 40.800 0.331 0.000 0.948 206 D HN 0.462 nan 8.370 nan 0.000 0.472 207 Y N 1.406 121.750 120.300 0.073 0.000 2.109 207 Y HA -0.202 4.349 4.550 0.001 0.000 0.285 207 Y C 2.209 178.055 175.900 -0.089 0.000 1.131 207 Y CA 1.181 59.289 58.100 0.014 0.000 1.121 207 Y CB -0.546 37.923 38.460 0.016 0.000 0.987 207 Y HN -0.207 nan 8.280 nan 0.000 0.495 208 V N 0.109 119.909 119.914 -0.189 0.000 2.252 208 V HA -0.346 3.775 4.120 0.001 0.000 0.249 208 V C 2.153 177.809 176.094 -0.731 0.000 1.056 208 V CA 2.404 64.404 62.300 -0.500 0.000 1.022 208 V CB -0.966 30.529 31.823 -0.547 0.000 0.641 208 V HN 0.387 nan 8.190 nan 0.000 0.445 209 F N 0.943 120.666 119.950 -0.378 0.000 2.558 209 F HA 0.153 4.680 4.527 0.001 0.000 0.298 209 F C 2.224 177.619 175.800 -0.676 0.000 1.119 209 F CA 0.844 58.566 58.000 -0.464 0.000 1.451 209 F CB -1.037 37.670 39.000 -0.489 0.000 1.091 209 F HN 0.171 nan 8.300 nan 0.000 0.563 210 G N -0.154 108.400 108.800 -0.411 0.000 2.408 210 G HA2 -0.142 3.819 3.960 0.001 0.000 0.217 210 G HA3 -0.142 3.819 3.960 0.001 0.000 0.217 210 G C 1.716 176.516 174.900 -0.166 0.000 1.150 210 G CA 1.188 46.156 45.100 -0.220 0.000 0.776 210 G HN 0.246 nan 8.290 nan 0.000 0.542 211 V N 0.883 120.604 119.914 -0.321 0.000 2.379 211 V HA -0.084 4.037 4.120 0.001 0.000 0.243 211 V C 2.987 178.969 176.094 -0.187 0.000 1.035 211 V CA 1.536 63.680 62.300 -0.261 0.000 1.035 211 V CB 0.057 31.647 31.823 -0.388 0.000 0.673 211 V HN 0.366 nan 8.190 nan 0.000 0.457 212 V N -2.935 116.835 119.914 -0.241 0.000 3.306 212 V HA 0.083 4.204 4.120 0.001 0.000 0.264 212 V C 1.828 177.921 176.094 -0.001 0.000 1.149 212 V CA 1.927 64.135 62.300 -0.153 0.000 1.143 212 V CB 0.472 32.151 31.823 -0.240 0.000 0.767 212 V HN 0.422 nan 8.190 nan 0.000 0.476 213 S N -0.666 115.081 115.700 0.078 0.000 3.186 213 S HA 0.135 4.605 4.470 0.001 0.000 0.253 213 S C 1.743 176.641 174.600 0.497 0.000 1.071 213 S CA 0.612 59.003 58.200 0.318 0.000 0.796 213 S CB -0.323 63.144 63.200 0.445 0.000 0.818 213 S HN 0.745 nan 8.310 nan 0.000 0.498 214 H N 0.924 120.218 119.070 0.374 0.000 2.326 214 H HA -0.009 4.547 4.556 0.001 0.000 0.301 214 H C 2.179 177.748 175.328 0.401 0.000 1.081 214 H CA 1.394 57.746 56.048 0.506 0.000 1.334 214 H CB -0.095 29.964 29.762 0.496 0.000 1.385 214 H HN 0.270 nan 8.280 nan 0.000 0.504 215 L N 1.765 123.160 121.223 0.288 0.000 1.989 215 L HA -0.062 4.279 4.340 0.001 0.000 0.211 215 L C -0.974 175.861 176.870 -0.059 0.000 1.071 215 L CA 1.734 56.616 54.840 0.071 0.000 0.749 215 L CB -1.058 40.974 42.059 -0.046 0.000 0.890 215 L HN 0.051 nan 8.230 nan 0.000 0.431 216 P HA -0.174 nan 4.420 nan 0.000 0.215 216 P C 1.399 178.515 177.300 -0.306 0.000 1.153 216 P CA 1.685 64.645 63.100 -0.233 0.000 0.853 216 P CB -0.258 31.324 31.700 -0.198 0.000 0.788 217 H N -0.879 118.019 119.070 -0.287 0.000 2.353 217 H HA -0.055 4.502 4.556 0.001 0.000 0.300 217 H C 1.927 177.056 175.328 -0.331 0.000 1.090 217 H CA 1.596 57.294 56.048 -0.583 0.000 1.327 217 H CB -0.525 28.657 29.762 -0.966 0.000 1.383 217 H HN 0.064 nan 8.280 nan 0.000 0.508 218 A N 0.736 123.702 122.820 0.244 0.000 1.883 218 A HA -0.136 4.185 4.320 0.001 0.000 0.217 218 A C 2.823 180.424 177.584 0.028 0.000 1.186 218 A CA 1.689 53.880 52.037 0.256 0.000 0.624 218 A CB -0.922 18.094 19.000 0.027 0.000 0.822 218 A HN 0.204 nan 8.150 nan 0.000 0.444 219 V N -0.172 119.643 119.914 -0.164 0.000 2.343 219 V HA -0.262 3.858 4.120 0.001 0.000 0.247 219 V C 3.049 179.030 176.094 -0.188 0.000 1.051 219 V CA 1.990 64.147 62.300 -0.238 0.000 1.036 219 V CB -1.245 30.306 31.823 -0.454 0.000 0.654 219 V HN 0.636 nan 8.190 nan 0.000 0.451 220 A N -0.313 122.320 122.820 -0.311 0.000 1.877 220 A HA -0.172 4.149 4.320 0.001 0.000 0.216 220 A C 2.014 179.469 177.584 -0.216 0.000 1.186 220 A CA 1.824 53.644 52.037 -0.361 0.000 0.620 220 A CB -0.700 17.943 19.000 -0.595 0.000 0.822 220 A HN 0.448 nan 8.150 nan 0.000 0.443 221 F N 0.272 120.187 119.950 -0.058 0.000 2.102 221 F HA -0.105 4.423 4.527 0.001 0.000 0.298 221 F C 2.838 178.666 175.800 0.047 0.000 1.105 221 F CA 0.839 58.847 58.000 0.013 0.000 1.239 221 F CB -0.971 38.067 39.000 0.063 0.000 0.991 221 F HN 0.252 nan 8.300 nan 0.000 0.474 222 A N -0.131 122.823 122.820 0.223 0.000 1.969 222 A HA -0.100 4.221 4.320 0.001 0.000 0.218 222 A C 2.297 179.974 177.584 0.156 0.000 1.169 222 A CA 1.167 53.303 52.037 0.166 0.000 0.635 222 A CB -1.060 18.009 19.000 0.116 0.000 0.810 222 A HN 0.397 nan 8.150 nan 0.000 0.445 223 L N -0.603 120.685 121.223 0.110 0.000 2.046 223 L HA -0.163 4.178 4.340 0.001 0.000 0.208 223 L C 2.516 179.533 176.870 0.245 0.000 1.077 223 L CA 1.096 56.018 54.840 0.137 0.000 0.747 223 L CB -0.349 41.722 42.059 0.019 0.000 0.896 223 L HN 0.269 nan 8.230 nan 0.000 0.432 224 V N -0.444 119.617 119.914 0.246 0.000 2.358 224 V HA -0.302 3.818 4.120 0.001 0.000 0.246 224 V C 2.060 178.363 176.094 0.349 0.000 1.047 224 V CA 2.047 64.585 62.300 0.396 0.000 1.035 224 V CB -0.449 31.595 31.823 0.368 0.000 0.658 224 V HN 0.469 nan 8.190 nan 0.000 0.452 225 D N -0.180 120.384 120.400 0.273 0.000 2.178 225 D HA -0.162 4.478 4.640 0.001 0.000 0.201 225 D C 2.131 178.570 176.300 0.232 0.000 0.980 225 D CA 1.645 55.789 54.000 0.240 0.000 0.842 225 D CB -0.018 40.924 40.800 0.236 0.000 0.948 225 D HN 0.386 nan 8.370 nan 0.000 0.472 226 T N -0.096 114.582 114.554 0.208 0.000 2.746 226 T HA -0.130 4.221 4.350 0.001 0.000 0.267 226 T C 1.689 176.432 174.700 0.070 0.000 1.039 226 T CA 0.696 62.896 62.100 0.166 0.000 1.142 226 T CB -0.221 68.729 68.868 0.136 0.000 0.866 226 T HN 0.094 nan 8.240 nan 0.000 0.444 227 L N 0.398 121.595 121.223 -0.043 0.000 2.275 227 L HA 0.084 4.425 4.340 0.001 0.000 0.215 227 L C 2.126 178.854 176.870 -0.237 0.000 1.119 227 L CA 1.089 55.725 54.840 -0.341 0.000 0.790 227 L CB -0.637 40.857 42.059 -0.941 0.000 0.919 227 L HN 0.327 nan 8.230 nan 0.000 0.443 228 I N -2.048 118.533 120.570 0.017 0.000 2.233 228 I HA -0.188 3.982 4.170 0.001 0.000 0.243 228 I C 1.367 177.430 176.117 -0.090 0.000 1.093 228 I CA 0.464 61.805 61.300 0.069 0.000 1.380 228 I CB -0.279 37.685 38.000 -0.060 0.000 1.067 228 I HN 0.230 nan 8.210 nan 0.000 0.413 232 T N -1.130 113.438 114.554 0.024 0.000 2.883 232 T HA 0.657 5.008 4.350 0.001 0.000 0.296 232 T C -2.505 172.213 174.700 0.031 0.000 1.117 232 T CA -1.694 60.422 62.100 0.026 0.000 1.006 232 T CB 1.647 70.523 68.868 0.014 0.000 1.191 232 T HN 0.339 nan 8.240 nan 0.000 0.508 233 P HA -0.077 nan 4.420 nan 0.000 0.223 233 P C 0.912 178.228 177.300 0.027 0.000 1.144 233 P CA 1.010 64.126 63.100 0.028 0.000 0.783 233 P CB 0.302 32.016 31.700 0.022 0.000 0.771 234 E N -0.163 120.051 120.200 0.024 0.000 2.033 234 E HA 0.013 4.364 4.350 0.001 0.000 0.189 234 E C 0.944 177.565 176.600 0.036 0.000 0.979 234 E CA 0.639 57.052 56.400 0.023 0.000 0.802 234 E CB -0.320 29.387 29.700 0.011 0.000 0.763 234 E HN 0.122 nan 8.360 nan 0.000 0.449 235 V N 1.659 121.596 119.914 0.038 0.000 2.656 235 V HA 0.223 4.344 4.120 0.001 0.000 0.307 235 V C -1.626 174.517 176.094 0.082 0.000 1.051 235 V CA -0.835 61.507 62.300 0.069 0.000 0.893 235 V CB 2.131 33.971 31.823 0.029 0.000 0.999 235 V HN -0.057 nan 8.190 nan 0.000 0.426 236 D N 5.203 125.683 120.400 0.132 0.000 2.443 236 D HA 0.302 4.943 4.640 0.001 0.000 0.221 236 D C 1.156 177.546 176.300 0.150 0.000 1.097 236 D CA -0.168 53.909 54.000 0.128 0.000 0.865 236 D CB 1.364 42.238 40.800 0.122 0.000 1.034 236 D HN 0.559 nan 8.370 nan 0.000 0.511 237 L N 2.777 124.015 121.223 0.025 0.000 2.187 237 L HA -0.180 4.160 4.340 0.001 0.000 0.213 237 L C 1.733 178.517 176.870 -0.143 0.000 1.100 237 L CA 0.804 55.602 54.840 -0.070 0.000 0.765 237 L CB -0.380 41.505 42.059 -0.291 0.000 0.904 237 L HN 0.404 nan 8.230 nan 0.000 0.437 238 F N 0.338 120.264 119.950 -0.040 0.000 2.583 238 F HA -0.164 4.364 4.527 0.001 0.000 0.297 238 F C 2.379 178.103 175.800 -0.127 0.000 1.131 238 F CA 1.081 59.023 58.000 -0.097 0.000 1.467 238 F CB -0.466 38.499 39.000 -0.059 0.000 1.097 238 F HN 0.063 nan 8.300 nan 0.000 0.586 239 K N -0.802 119.580 120.400 -0.030 0.000 2.361 239 K HA -0.075 4.246 4.320 0.001 0.000 0.196 239 K C 0.663 176.939 176.600 -0.539 0.000 1.039 239 K CA 0.940 57.035 56.287 -0.319 0.000 1.001 239 K CB 0.000 32.190 32.500 -0.517 0.000 0.795 239 K HN 0.278 nan 8.250 nan 0.000 0.495 240 Y N 0.448 120.685 120.300 -0.105 0.000 2.481 240 Y HA 0.301 4.851 4.550 0.001 0.000 0.247 240 Y C -1.881 173.920 175.900 -0.165 0.000 1.151 240 Y CA -1.672 56.355 58.100 -0.122 0.000 1.238 240 Y CB -0.400 37.985 38.460 -0.124 0.000 1.179 240 Y HN 0.013 nan 8.280 nan 0.000 0.524 241 P HA 0.063 nan 4.420 nan 0.000 0.262 241 P C 0.688 177.980 177.300 -0.014 0.000 1.182 241 P CA 0.524 63.504 63.100 -0.200 0.000 0.761 241 P CB 1.030 32.562 31.700 -0.280 0.000 0.795 242 G N 1.462 110.278 108.800 0.027 0.000 2.641 242 G HA2 0.416 4.377 3.960 0.001 0.000 0.239 242 G HA3 0.416 4.377 3.960 0.001 0.000 0.239 242 G C 1.166 176.083 174.900 0.028 0.000 1.402 242 G CA -0.081 45.032 45.100 0.023 0.000 1.046 242 G HN 0.496 nan 8.290 nan 0.000 0.565 243 G N -0.464 108.320 108.800 -0.026 0.000 2.394 243 G HA2 0.140 4.100 3.960 0.001 0.000 0.215 243 G HA3 0.140 4.100 3.960 0.001 0.000 0.215 243 G C 1.738 176.530 174.900 -0.181 0.000 1.165 243 G CA 1.445 46.504 45.100 -0.068 0.000 0.784 243 G HN 0.912 nan 8.290 nan 0.000 0.535 244 G N 0.466 109.114 108.800 -0.252 0.000 2.469 244 G HA2 -0.247 3.714 3.960 0.001 0.000 0.220 244 G HA3 -0.247 3.714 3.960 0.001 0.000 0.220 244 G C 1.607 176.043 174.900 -0.773 0.000 1.136 244 G CA 1.010 45.746 45.100 -0.606 0.000 0.759 244 G HN 0.375 nan 8.290 nan 0.000 0.562 245 F N 1.225 120.942 119.950 -0.388 0.000 2.098 245 F HA 0.141 4.669 4.527 0.001 0.000 0.294 245 F C 2.733 178.454 175.800 -0.132 0.000 1.107 245 F CA 1.644 59.520 58.000 -0.207 0.000 1.234 245 F CB -0.049 38.897 39.000 -0.090 0.000 1.002 245 F HN 0.018 nan 8.300 nan 0.000 0.472 246 K N 0.096 120.527 120.400 0.053 0.000 2.097 246 K HA -0.174 4.146 4.320 0.001 0.000 0.206 246 K C 1.677 178.210 176.600 -0.110 0.000 1.049 246 K CA 1.695 57.986 56.287 0.006 0.000 0.933 246 K CB -0.315 32.230 32.500 0.075 0.000 0.717 246 K HN 0.250 nan 8.250 nan 0.000 0.442 247 D N 0.289 120.602 120.400 -0.145 0.000 2.117 247 D HA -0.132 4.509 4.640 0.001 0.000 0.197 247 D C 1.652 177.972 176.300 0.033 0.000 0.987 247 D CA 1.058 55.011 54.000 -0.078 0.000 0.829 247 D CB -0.167 40.575 40.800 -0.097 0.000 0.961 247 D HN 0.077 nan 8.370 nan 0.000 0.460 248 F N 0.680 120.501 119.950 -0.215 0.000 2.365 248 F HA -0.011 4.516 4.527 0.001 0.000 0.300 248 F C 2.252 177.824 175.800 -0.379 0.000 1.090 248 F CA 0.983 58.817 58.000 -0.277 0.000 1.408 248 F CB -1.220 37.618 39.000 -0.269 0.000 1.060 248 F HN 0.005 nan 8.300 nan 0.000 0.534 249 T N -3.552 110.850 114.554 -0.254 0.000 3.085 249 T HA 0.152 4.502 4.350 0.001 0.000 0.264 249 T C 1.774 176.329 174.700 -0.242 0.000 1.019 249 T CA -0.311 61.587 62.100 -0.335 0.000 0.910 249 T CB -0.048 68.523 68.868 -0.495 0.000 1.059 249 T HN 0.156 nan 8.240 nan 0.000 0.542 250 R N 1.819 122.207 120.500 -0.187 0.000 2.127 250 R HA -0.017 4.323 4.340 0.001 0.000 0.238 250 R C 2.203 178.390 176.300 -0.189 0.000 1.134 250 R CA 1.843 57.858 56.100 -0.141 0.000 0.975 250 R CB -0.536 29.702 30.300 -0.104 0.000 0.865 250 R HN 0.742 nan 8.270 nan 0.000 0.447 251 I N -2.271 118.112 120.570 -0.312 0.000 3.176 251 I HA 0.085 4.256 4.170 0.001 0.000 0.275 251 I C 1.770 177.593 176.117 -0.490 0.000 1.298 251 I CA 0.990 62.039 61.300 -0.418 0.000 1.445 251 I CB -0.298 37.223 38.000 -0.799 0.000 1.075 251 I HN 0.010 nan 8.210 nan 0.000 0.482 252 A N 1.640 124.200 122.820 -0.434 0.000 2.209 252 A HA -0.003 4.318 4.320 0.001 0.000 0.212 252 A C 2.044 179.672 177.584 0.073 0.000 1.158 252 A CA 0.690 52.527 52.037 -0.333 0.000 0.742 252 A CB -0.414 18.496 19.000 -0.150 0.000 0.790 252 A HN 0.470 nan 8.150 nan 0.000 0.472 253 K N 0.449 120.846 120.400 -0.004 0.000 2.404 253 K HA 0.167 4.487 4.320 0.001 0.000 0.194 253 K C 0.337 176.984 176.600 0.078 0.000 1.023 253 K CA -0.064 56.251 56.287 0.047 0.000 1.094 253 K CB 0.301 32.796 32.500 -0.009 0.000 0.841 253 K HN 0.338 nan 8.250 nan 0.000 0.523 254 S N 1.431 117.203 115.700 0.119 0.000 2.587 254 S HA -0.080 4.390 4.470 0.001 0.000 0.260 254 S C 0.053 174.813 174.600 0.266 0.000 1.353 254 S CA -0.420 57.903 58.200 0.206 0.000 0.995 254 S CB 0.381 63.747 63.200 0.277 0.000 0.912 254 S HN 0.238 nan 8.310 nan 0.000 0.568 255 D N 0.955 121.517 120.400 0.269 0.000 2.401 255 D HA 0.191 4.832 4.640 0.001 0.000 0.254 255 D C -1.630 174.801 176.300 0.219 0.000 1.192 255 D CA -1.489 52.617 54.000 0.177 0.000 0.885 255 D CB 0.829 41.681 40.800 0.088 0.000 1.147 255 D HN 0.032 nan 8.370 nan 0.000 0.478 256 P HA -0.069 nan 4.420 nan 0.000 0.215 256 P C 0.486 177.800 177.300 0.024 0.000 1.153 256 P CA 0.707 63.839 63.100 0.053 0.000 0.853 256 P CB 0.138 31.843 31.700 0.009 0.000 0.788 260 R N 1.574 122.040 120.500 -0.056 0.000 2.075 260 R HA -0.099 4.241 4.340 0.001 0.000 0.232 260 R C 0.948 177.228 176.300 -0.034 0.000 1.126 260 R CA 2.489 58.611 56.100 0.037 0.000 0.963 260 R CB -0.550 29.756 30.300 0.010 0.000 0.858 260 R HN 0.109 nan 8.270 nan 0.000 0.435 261 D N 0.576 120.883 120.400 -0.154 0.000 2.084 261 D HA -0.100 4.540 4.640 0.001 0.000 0.194 261 D C 2.074 178.229 176.300 -0.242 0.000 0.990 261 D CA 1.465 55.352 54.000 -0.187 0.000 0.826 261 D CB -0.290 40.365 40.800 -0.241 0.000 0.971 261 D HN 0.245 nan 8.370 nan 0.000 0.453 262 I N 0.233 120.533 120.570 -0.449 0.000 2.163 262 I HA -0.297 3.874 4.170 0.001 0.000 0.243 262 I C 2.114 178.064 176.117 -0.279 0.000 1.085 262 I CA 0.851 61.813 61.300 -0.562 0.000 1.347 262 I CB -0.267 37.052 38.000 -1.136 0.000 1.044 262 I HN -0.069 nan 8.210 nan 0.000 0.408 263 F N 0.751 120.620 119.950 -0.136 0.000 2.161 263 F HA -0.200 4.327 4.527 0.001 0.000 0.300 263 F C 2.306 178.097 175.800 -0.014 0.000 1.089 263 F CA 1.344 59.337 58.000 -0.012 0.000 1.282 263 F CB -0.961 38.081 39.000 0.070 0.000 1.010 263 F HN -0.001 nan 8.300 nan 0.000 0.485 264 L N -0.871 120.443 121.223 0.152 0.000 2.131 264 L HA -0.115 4.226 4.340 0.001 0.000 0.206 264 L C 2.158 179.052 176.870 0.040 0.000 1.087 264 L CA 1.067 55.955 54.840 0.079 0.000 0.767 264 L CB -0.664 41.419 42.059 0.040 0.000 0.917 264 L HN 0.090 nan 8.230 nan 0.000 0.441 265 E N 0.049 120.243 120.200 -0.009 0.000 2.204 265 E HA -0.180 4.170 4.350 0.001 0.000 0.194 265 E C 0.832 177.454 176.600 0.036 0.000 0.989 265 E CA 0.793 57.180 56.400 -0.022 0.000 0.824 265 E CB 0.063 29.704 29.700 -0.098 0.000 0.756 265 E HN 0.245 nan 8.360 nan 0.000 0.477 266 N N 0.196 118.942 118.700 0.077 0.000 2.480 266 N HA 0.018 4.759 4.740 0.001 0.000 0.281 266 N C 0.617 176.236 175.510 0.182 0.000 1.381 266 N CA -0.085 53.062 53.050 0.162 0.000 0.903 266 N CB 0.217 38.864 38.487 0.268 0.000 1.274 266 N HN 0.049 nan 8.380 nan 0.000 0.505 267 K N -0.649 119.833 120.400 0.136 0.000 2.103 267 K HA -0.211 4.109 4.320 0.001 0.000 0.207 267 K C 1.515 178.185 176.600 0.117 0.000 1.048 267 K CA 1.390 57.752 56.287 0.126 0.000 0.930 267 K CB -0.000 32.552 32.500 0.088 0.000 0.716 267 K HN 0.078 nan 8.250 nan 0.000 0.444 268 E N 1.761 122.030 120.200 0.115 0.000 2.038 268 E HA -0.207 4.143 4.350 0.001 0.000 0.195 268 E C 1.416 178.095 176.600 0.132 0.000 1.000 268 E CA 2.269 58.735 56.400 0.110 0.000 0.803 268 E CB -0.330 29.435 29.700 0.108 0.000 0.750 268 E HN 0.584 nan 8.360 nan 0.000 0.448 269 N N -0.578 118.220 118.700 0.163 0.000 2.244 269 N HA -0.028 4.712 4.740 0.001 0.000 0.183 269 N C 0.323 175.920 175.510 0.145 0.000 1.016 269 N CA 0.573 53.725 53.050 0.170 0.000 0.866 269 N CB 0.181 38.779 38.487 0.184 0.000 0.980 269 N HN -0.032 nan 8.380 nan 0.000 0.430 273 A N 1.531 124.396 122.820 0.075 0.000 1.930 273 A HA 0.008 4.329 4.320 0.001 0.000 0.217 273 A C 1.970 179.617 177.584 0.105 0.000 1.175 273 A CA 1.184 53.253 52.037 0.054 0.000 0.627 273 A CB -0.498 18.506 19.000 0.007 0.000 0.815 273 A HN 0.216 nan 8.150 nan 0.000 0.443 274 I N -0.650 119.980 120.570 0.100 0.000 2.252 274 I HA -0.221 3.949 4.170 0.001 0.000 0.245 274 I C 2.568 178.787 176.117 0.170 0.000 1.102 274 I CA 1.620 63.002 61.300 0.138 0.000 1.385 274 I CB -0.304 37.740 38.000 0.073 0.000 1.064 274 I HN 0.536 nan 8.210 nan 0.000 0.414 275 E N 1.305 121.571 120.200 0.111 0.000 2.051 275 E HA -0.205 4.146 4.350 0.001 0.000 0.192 275 E C 2.267 178.919 176.600 0.087 0.000 0.991 275 E CA 1.491 57.942 56.400 0.086 0.000 0.799 275 E CB -0.215 29.525 29.700 0.067 0.000 0.748 275 E HN 0.490 nan 8.360 nan 0.000 0.449 276 G N 0.464 109.327 108.800 0.104 0.000 2.418 276 G HA2 -0.292 3.668 3.960 0.001 0.000 0.217 276 G HA3 -0.292 3.668 3.960 0.001 0.000 0.217 276 G C 1.356 176.323 174.900 0.112 0.000 1.158 276 G CA 0.708 45.865 45.100 0.096 0.000 0.771 276 G HN 0.393 nan 8.290 nan 0.000 0.545 277 F N 1.691 121.653 119.950 0.019 0.000 2.134 277 F HA 0.014 4.542 4.527 0.001 0.000 0.299 277 F C 2.577 178.398 175.800 0.035 0.000 1.097 277 F CA 1.866 59.879 58.000 0.021 0.000 1.264 277 F CB -0.219 38.785 39.000 0.007 0.000 1.001 277 F HN 0.256 nan 8.300 nan 0.000 0.479 278 E N 0.140 120.276 120.200 -0.107 0.000 2.204 278 E HA -0.250 4.101 4.350 0.001 0.000 0.195 278 E C 2.127 178.632 176.600 -0.158 0.000 0.990 278 E CA 1.138 57.421 56.400 -0.194 0.000 0.821 278 E CB -0.219 29.474 29.700 -0.012 0.000 0.750 278 E HN 0.444 nan 8.360 nan 0.000 0.477 279 K N 0.643 120.997 120.400 -0.077 0.000 2.057 279 K HA -0.089 4.232 4.320 0.001 0.000 0.206 279 K C 2.251 178.836 176.600 -0.025 0.000 1.050 279 K CA 1.274 57.540 56.287 -0.035 0.000 0.935 279 K CB 0.104 32.601 32.500 -0.005 0.000 0.715 279 K HN -0.090 nan 8.250 nan 0.000 0.439 280 S N 1.100 116.769 115.700 -0.052 0.000 2.368 280 S HA -0.117 4.354 4.470 0.001 0.000 0.224 280 S C 1.679 176.277 174.600 -0.003 0.000 1.029 280 S CA 0.997 59.221 58.200 0.041 0.000 0.988 280 S CB -0.241 62.978 63.200 0.032 0.000 0.838 280 S HN 0.279 nan 8.310 nan 0.000 0.462 281 L N 2.528 123.572 121.223 -0.299 0.000 2.093 281 L HA 0.009 4.350 4.340 0.001 0.000 0.208 281 L C 1.442 178.200 176.870 -0.186 0.000 1.085 281 L CA 1.717 56.363 54.840 -0.323 0.000 0.755 281 L CB -0.994 40.711 42.059 -0.591 0.000 0.904 281 L HN 0.252 nan 8.230 nan 0.000 0.435 282 N N -1.971 116.650 118.700 -0.132 0.000 2.309 282 N HA -0.228 4.513 4.740 0.001 0.000 0.182 282 N C 1.674 177.172 175.510 -0.021 0.000 1.018 282 N CA 0.799 53.806 53.050 -0.070 0.000 0.876 282 N CB -0.110 38.350 38.487 -0.044 0.000 0.972 282 N HN 0.474 nan 8.380 nan 0.000 0.434 283 H N 0.956 119.970 119.070 -0.092 0.000 2.395 283 H HA 0.022 4.579 4.556 0.001 0.000 0.299 283 H C 1.936 177.144 175.328 -0.200 0.000 1.070 283 H CA 0.847 56.854 56.048 -0.069 0.000 1.356 283 H CB -0.241 29.552 29.762 0.052 0.000 1.401 283 H HN 0.109 nan 8.280 nan 0.000 0.524 284 L N 0.816 121.772 121.223 -0.446 0.000 2.056 284 L HA -0.053 4.288 4.340 0.001 0.000 0.207 284 L C 2.365 178.983 176.870 -0.419 0.000 1.078 284 L CA 1.965 56.355 54.840 -0.750 0.000 0.749 284 L CB -0.788 40.851 42.059 -0.699 0.000 0.901 284 L HN 0.223 nan 8.230 nan 0.000 0.433 285 K N -0.104 120.142 120.400 -0.257 0.000 2.032 285 K HA -0.270 4.051 4.320 0.001 0.000 0.209 285 K C 2.009 178.520 176.600 -0.149 0.000 1.048 285 K CA 2.029 58.217 56.287 -0.167 0.000 0.927 285 K CB -0.215 32.218 32.500 -0.113 0.000 0.712 285 K HN 0.732 nan 8.250 nan 0.000 0.441 286 E N 0.130 120.246 120.200 -0.139 0.000 2.150 286 E HA -0.203 4.147 4.350 0.001 0.000 0.193 286 E C 1.894 178.413 176.600 -0.136 0.000 0.985 286 E CA 0.879 57.220 56.400 -0.099 0.000 0.814 286 E CB -0.186 29.492 29.700 -0.037 0.000 0.752 286 E HN 0.127 nan 8.360 nan 0.000 0.466 287 L N 0.999 122.080 121.223 -0.238 0.000 2.093 287 L HA -0.034 4.306 4.340 0.001 0.000 0.208 287 L C 2.322 179.091 176.870 -0.169 0.000 1.085 287 L CA 1.353 56.051 54.840 -0.235 0.000 0.755 287 L CB -0.384 41.446 42.059 -0.382 0.000 0.904 287 L HN 0.272 nan 8.230 nan 0.000 0.435 288 I N -1.157 119.308 120.570 -0.175 0.000 2.286 288 I HA -0.222 3.949 4.170 0.001 0.000 0.245 288 I C 2.377 178.442 176.117 -0.087 0.000 1.104 288 I CA 1.168 62.394 61.300 -0.124 0.000 1.397 288 I CB -0.346 37.581 38.000 -0.122 0.000 1.072 288 I HN 0.188 nan 8.210 nan 0.000 0.417 289 V N 1.006 120.870 119.914 -0.083 0.000 2.295 289 V HA -0.259 3.861 4.120 0.001 0.000 0.246 289 V C 2.447 178.512 176.094 -0.050 0.000 1.049 289 V CA 2.074 64.338 62.300 -0.059 0.000 1.024 289 V CB -1.193 30.599 31.823 -0.052 0.000 0.648 289 V HN 0.556 nan 8.190 nan 0.000 0.447 290 R N 0.891 121.359 120.500 -0.053 0.000 2.323 290 R HA 0.076 4.416 4.340 0.001 0.000 0.198 290 R C 0.812 177.088 176.300 -0.040 0.000 0.988 290 R CA 0.890 56.966 56.100 -0.041 0.000 1.041 290 R CB -0.857 29.421 30.300 -0.036 0.000 0.926 290 R HN 0.644 nan 8.270 nan 0.000 0.476 291 E N -0.411 119.758 120.200 -0.050 0.000 2.360 291 E HA -0.216 4.134 4.350 0.001 0.000 0.238 291 E C -0.748 175.828 176.600 -0.041 0.000 1.186 291 E CA 0.318 56.691 56.400 -0.045 0.000 0.719 291 E CB -1.314 28.366 29.700 -0.034 0.000 1.236 291 E HN 0.606 nan 8.360 nan 0.000 0.386 292 A N 1.466 124.256 122.820 -0.051 0.000 2.906 292 A HA 0.063 4.383 4.320 0.001 0.000 0.289 292 A C 1.440 179.003 177.584 -0.036 0.000 1.675 292 A CA -0.145 51.868 52.037 -0.039 0.000 1.372 292 A CB 0.139 19.111 19.000 -0.046 0.000 1.091 292 A HN 0.204 nan 8.150 nan 0.000 0.579 293 E N 1.536 121.722 120.200 -0.025 0.000 2.065 293 E HA -0.240 4.111 4.350 0.001 0.000 0.201 293 E C 1.491 178.086 176.600 -0.008 0.000 1.016 293 E CA 2.060 58.449 56.400 -0.018 0.000 0.818 293 E CB -0.123 29.569 29.700 -0.012 0.000 0.749 293 E HN 0.879 nan 8.360 nan 0.000 0.453 294 E N 0.549 120.748 120.200 -0.001 0.000 2.047 294 E HA -0.165 4.186 4.350 0.001 0.000 0.191 294 E C 2.200 178.811 176.600 0.018 0.000 0.987 294 E CA 0.717 57.122 56.400 0.009 0.000 0.799 294 E CB -0.140 29.566 29.700 0.010 0.000 0.752 294 E HN 0.339 nan 8.360 nan 0.000 0.449 295 E N 0.736 120.946 120.200 0.017 0.000 2.106 295 E HA -0.178 4.172 4.350 0.001 0.000 0.192 295 E C 2.154 178.777 176.600 0.038 0.000 0.984 295 E CA 0.333 56.755 56.400 0.037 0.000 0.806 295 E CB 0.071 29.791 29.700 0.033 0.000 0.750 295 E HN 0.052 nan 8.360 nan 0.000 0.458 296 L N 0.395 121.612 121.223 -0.011 0.000 2.017 296 L HA -0.167 4.174 4.340 0.001 0.000 0.208 296 L C 2.202 179.094 176.870 0.038 0.000 1.073 296 L CA 1.421 56.242 54.840 -0.033 0.000 0.745 296 L CB -0.529 41.486 42.059 -0.072 0.000 0.894 296 L HN 0.011 nan 8.230 nan 0.000 0.432 297 V N -0.079 119.854 119.914 0.032 0.000 2.343 297 V HA -0.241 3.880 4.120 0.001 0.000 0.247 297 V C 2.650 178.783 176.094 0.065 0.000 1.051 297 V CA 1.791 64.117 62.300 0.042 0.000 1.036 297 V CB -0.727 31.111 31.823 0.026 0.000 0.654 297 V HN 0.471 nan 8.190 nan 0.000 0.451 298 E N -0.688 119.554 120.200 0.070 0.000 2.077 298 E HA -0.240 4.110 4.350 0.001 0.000 0.193 298 E C 2.017 178.677 176.600 0.101 0.000 0.989 298 E CA 1.640 58.083 56.400 0.071 0.000 0.800 298 E CB -0.443 29.297 29.700 0.067 0.000 0.746 298 E HN 0.785 nan 8.360 nan 0.000 0.452 299 Y N 1.459 121.759 120.300 -0.001 0.000 2.145 299 Y HA -0.176 4.374 4.550 0.001 0.000 0.286 299 Y C 2.263 178.163 175.900 -0.000 0.000 1.145 299 Y CA 1.429 59.530 58.100 0.002 0.000 1.148 299 Y CB -0.141 38.295 38.460 -0.039 0.000 0.981 299 Y HN -0.065 nan 8.280 nan 0.000 0.507 300 L N 0.021 121.411 121.223 0.278 0.000 2.201 300 L HA -0.180 4.161 4.340 0.001 0.000 0.212 300 L C 2.106 179.022 176.870 0.077 0.000 1.105 300 L CA 1.234 56.182 54.840 0.179 0.000 0.775 300 L CB -0.507 41.627 42.059 0.125 0.000 0.913 300 L HN 0.148 nan 8.230 nan 0.000 0.440 301 K N 0.319 120.750 120.400 0.053 0.000 2.439 301 K HA -0.112 4.209 4.320 0.001 0.000 0.197 301 K C 1.737 178.334 176.600 -0.005 0.000 1.041 301 K CA 0.586 56.886 56.287 0.023 0.000 0.970 301 K CB 0.047 32.559 32.500 0.021 0.000 0.773 301 K HN 0.371 nan 8.250 nan 0.000 0.479 302 E N 0.559 120.738 120.200 -0.035 0.000 2.209 302 E HA -0.164 4.187 4.350 0.001 0.000 0.196 302 E C 1.688 178.257 176.600 -0.051 0.000 0.993 302 E CA 1.373 57.729 56.400 -0.074 0.000 0.819 302 E CB -0.134 29.462 29.700 -0.173 0.000 0.745 302 E HN 0.220 nan 8.360 nan 0.000 0.477 303 V N -0.834 119.064 119.914 -0.027 0.000 3.383 303 V HA -0.100 4.021 4.120 0.001 0.000 0.272 303 V C 1.100 177.191 176.094 -0.006 0.000 1.181 303 V CA 0.807 63.099 62.300 -0.013 0.000 1.171 303 V CB -0.427 31.404 31.823 0.012 0.000 0.800 303 V HN 0.004 nan 8.190 nan 0.000 0.515 304 K N 0.775 121.170 120.400 -0.008 0.000 3.844 304 K HA 0.540 4.860 4.320 0.001 0.000 0.187 304 K C 0.661 177.255 176.600 -0.010 0.000 1.145 304 K CA -0.534 55.750 56.287 -0.004 0.000 1.712 304 K CB -0.191 32.308 32.500 -0.000 0.000 2.385 304 K HN 0.370 nan 8.250 nan 0.000 0.570 305 I N 1.743 122.307 120.570 -0.010 0.000 8.714 305 I HA -0.279 3.892 4.170 0.001 0.000 0.126 305 I C 1.033 177.144 176.117 -0.010 0.000 1.854 305 I CA 0.138 61.431 61.300 -0.012 0.000 2.050 305 I CB -0.233 37.755 38.000 -0.020 0.000 3.870 305 I HN 0.586 nan 8.210 nan 0.000 0.173 306 K N 5.567 125.962 120.400 -0.008 0.000 2.442 306 K HA -0.115 4.206 4.320 0.001 0.000 0.200 306 K C 1.121 177.716 176.600 -0.008 0.000 1.045 306 K CA 1.299 57.583 56.287 -0.006 0.000 0.937 306 K CB 0.185 32.682 32.500 -0.004 0.000 0.757 306 K HN 0.526 nan 8.250 nan 0.000 0.474 307 R N 0.000 120.493 120.500 -0.012 0.000 2.786 307 R HA 0.000 4.341 4.340 0.001 0.000 0.208 307 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 307 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 307 R HN 0.000 nan 8.270 nan 0.000 0.535