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 1wte_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNKQEVILKV QECAAWWILE RQSKLTKLMS ETMSINPFMT PFIFDYHSLN DATA SEQUENCE DFDELVEAII AKHLMTGHDT GFGKLIDEKI LPRVFGAYKL DKSYRAANEP DATA SEQUENCE FIHPCFDEID HVIQRDDGRI ELLSLKAGKW TIQLTMAVQL NKAFHEIINN DATA SEQUENCE YPGVADNIVV GVFYGNSHGL TDKYRILRGI NTGANHNVID IRDKVHVYAG DATA SEQUENCE KEFWSWLNNG EAETQHWVLE GIERAVKEAD IKEKNKDLIE KFKEHVAKKY DATA SEQUENCE NEQVLNADGT AQWHKLLEMI NE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.388 176.300 0.146 0.000 1.140 1 M CA 0.000 55.345 55.300 0.075 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 N N 1.132 119.828 118.700 -0.006 0.000 2.447 2 N HA 0.370 5.111 4.740 0.003 0.000 0.271 2 N C 0.544 175.761 175.510 -0.488 0.000 1.226 2 N CA -0.614 52.354 53.050 -0.137 0.000 0.980 2 N CB 1.955 40.353 38.487 -0.148 0.000 1.206 2 N HN 0.772 nan 8.380 nan 0.000 0.558 3 K N -0.222 119.537 120.400 -1.068 0.000 2.059 3 K HA -0.239 4.083 4.320 0.003 0.000 0.212 3 K C 1.772 177.891 176.600 -0.801 0.000 1.050 3 K CA 1.794 57.049 56.287 -1.720 0.000 0.927 3 K CB 0.044 31.638 32.500 -1.511 0.000 0.714 3 K HN 0.503 nan 8.250 nan 0.000 0.447 4 Q N 0.504 120.017 119.800 -0.479 0.000 2.137 4 Q HA -0.099 4.242 4.340 0.003 0.000 0.198 4 Q C 1.919 177.786 176.000 -0.221 0.000 0.960 4 Q CA 1.339 56.966 55.803 -0.293 0.000 0.847 4 Q CB 0.021 28.632 28.738 -0.212 0.000 0.915 4 Q HN 0.492 nan 8.270 nan 0.000 0.448 5 E N -0.057 120.014 120.200 -0.217 0.000 2.058 5 E HA -0.140 4.212 4.350 0.003 0.000 0.194 5 E C 2.099 178.585 176.600 -0.191 0.000 0.997 5 E CA 1.394 57.687 56.400 -0.179 0.000 0.801 5 E CB 0.076 29.675 29.700 -0.169 0.000 0.746 5 E HN 0.079 nan 8.360 nan 0.000 0.450 6 V N 1.325 121.126 119.914 -0.188 0.000 2.323 6 V HA -0.230 3.891 4.120 0.003 0.000 0.244 6 V C 2.267 178.314 176.094 -0.078 0.000 1.041 6 V CA 1.383 63.593 62.300 -0.149 0.000 1.025 6 V CB -0.356 31.533 31.823 0.110 0.000 0.656 6 V HN 0.234 nan 8.190 nan 0.000 0.451 7 I N -0.295 120.230 120.570 -0.074 0.000 2.127 7 I HA -0.293 3.878 4.170 0.003 0.000 0.241 7 I C 2.348 178.436 176.117 -0.048 0.000 1.075 7 I CA 1.830 63.106 61.300 -0.041 0.000 1.334 7 I CB -0.343 37.608 38.000 -0.082 0.000 1.040 7 I HN 0.245 nan 8.210 nan 0.000 0.405 8 L N 0.183 121.358 121.223 -0.079 0.000 2.056 8 L HA -0.200 4.141 4.340 0.003 0.000 0.207 8 L C 2.504 179.341 176.870 -0.055 0.000 1.078 8 L CA 1.513 56.316 54.840 -0.061 0.000 0.749 8 L CB -0.547 41.468 42.059 -0.074 0.000 0.901 8 L HN 0.159 nan 8.230 nan 0.000 0.433 9 K N -0.496 119.853 120.400 -0.085 0.000 2.155 9 K HA -0.078 4.244 4.320 0.003 0.000 0.203 9 K C 2.041 178.606 176.600 -0.058 0.000 1.052 9 K CA 0.771 57.006 56.287 -0.086 0.000 0.948 9 K CB -0.085 32.332 32.500 -0.137 0.000 0.728 9 K HN 0.067 nan 8.250 nan 0.000 0.448 10 V N 1.764 121.647 119.914 -0.051 0.000 2.295 10 V HA -0.292 3.829 4.120 0.003 0.000 0.246 10 V C 2.532 178.646 176.094 0.034 0.000 1.049 10 V CA 1.838 64.136 62.300 -0.003 0.000 1.024 10 V CB -0.473 31.358 31.823 0.012 0.000 0.648 10 V HN 0.412 nan 8.190 nan 0.000 0.447 11 Q N 0.045 119.861 119.800 0.026 0.000 2.112 11 Q HA -0.288 4.054 4.340 0.003 0.000 0.206 11 Q C 2.190 178.231 176.000 0.069 0.000 0.987 11 Q CA 2.338 58.169 55.803 0.048 0.000 0.858 11 Q CB -0.152 28.602 28.738 0.026 0.000 0.905 11 Q HN 0.735 nan 8.270 nan 0.000 0.420 12 E N -0.411 119.818 120.200 0.048 0.000 2.077 12 E HA -0.192 4.159 4.350 0.003 0.000 0.193 12 E C 2.242 178.919 176.600 0.128 0.000 0.989 12 E CA 1.276 57.717 56.400 0.068 0.000 0.800 12 E CB -0.114 29.602 29.700 0.026 0.000 0.746 12 E HN 0.480 nan 8.360 nan 0.000 0.452 13 C N 0.805 120.169 119.300 0.107 0.000 2.432 13 C HA -0.081 4.381 4.460 0.003 0.000 0.277 13 C C 2.940 178.128 174.990 0.330 0.000 1.249 13 C CA 0.883 60.003 59.018 0.170 0.000 1.725 13 C CB -0.940 26.840 27.740 0.068 0.000 2.028 13 C HN 0.512 nan 8.230 nan 0.000 0.477 14 A N 0.350 123.321 122.820 0.251 0.000 1.969 14 A HA 0.160 4.481 4.320 0.003 0.000 0.218 14 A C 2.321 180.094 177.584 0.315 0.000 1.169 14 A CA 1.820 54.048 52.037 0.318 0.000 0.635 14 A CB -0.711 18.433 19.000 0.239 0.000 0.810 14 A HN 0.558 nan 8.150 nan 0.000 0.445 15 A N -1.152 121.807 122.820 0.231 0.000 1.898 15 A HA -0.135 4.186 4.320 0.003 0.000 0.216 15 A C 1.966 179.665 177.584 0.192 0.000 1.181 15 A CA 1.515 53.653 52.037 0.168 0.000 0.620 15 A CB -0.956 18.121 19.000 0.127 0.000 0.819 15 A HN 0.882 nan 8.150 nan 0.000 0.442 16 W N -0.611 120.751 121.300 0.104 0.000 2.318 16 W HA -0.235 4.427 4.660 0.002 0.000 0.313 16 W C 1.963 178.571 176.519 0.150 0.000 1.221 16 W CA 2.060 59.469 57.345 0.106 0.000 1.266 16 W CB -0.583 28.942 29.460 0.107 0.000 1.150 16 W HN 0.474 nan 8.180 nan 0.000 0.496 17 W N 0.930 122.221 121.300 -0.015 0.000 2.358 17 W HA -0.166 4.495 4.660 0.002 0.000 0.303 17 W C 2.281 178.636 176.519 -0.273 0.000 1.208 17 W CA 2.808 59.978 57.345 -0.291 0.000 1.274 17 W CB -0.887 28.627 29.460 0.091 0.000 1.138 17 W HN -0.088 nan 8.180 nan 0.000 0.515 18 I N 0.332 120.810 120.570 -0.154 0.000 2.151 18 I HA -0.409 3.762 4.170 0.003 0.000 0.243 18 I C 2.442 178.346 176.117 -0.354 0.000 1.080 18 I CA 1.721 62.850 61.300 -0.285 0.000 1.339 18 I CB -0.805 37.141 38.000 -0.090 0.000 1.039 18 I HN -0.023 nan 8.210 nan 0.000 0.409 19 L N -0.123 120.921 121.223 -0.298 0.000 2.083 19 L HA -0.199 4.143 4.340 0.003 0.000 0.209 19 L C 2.654 179.291 176.870 -0.388 0.000 1.083 19 L CA 1.086 55.757 54.840 -0.283 0.000 0.752 19 L CB -0.709 41.225 42.059 -0.207 0.000 0.899 19 L HN 0.264 nan 8.230 nan 0.000 0.433 20 E N 0.290 120.122 120.200 -0.613 0.000 2.038 20 E HA -0.183 4.168 4.350 0.003 0.000 0.195 20 E C 2.322 178.636 176.600 -0.477 0.000 1.000 20 E CA 1.088 57.135 56.400 -0.588 0.000 0.803 20 E CB -0.227 28.995 29.700 -0.796 0.000 0.750 20 E HN 0.387 nan 8.360 nan 0.000 0.448 21 R N 0.576 120.692 120.500 -0.640 0.000 2.148 21 R HA -0.068 4.273 4.340 0.003 0.000 0.227 21 R C 2.187 178.297 176.300 -0.318 0.000 1.103 21 R CA 0.665 56.465 56.100 -0.501 0.000 0.983 21 R CB -0.136 29.734 30.300 -0.716 0.000 0.874 21 R HN 0.246 nan 8.270 nan 0.000 0.451 22 Q N 0.153 119.775 119.800 -0.296 0.000 2.079 22 Q HA -0.089 4.253 4.340 0.003 0.000 0.200 22 Q C 2.088 177.996 176.000 -0.152 0.000 0.974 22 Q CA 1.931 57.618 55.803 -0.194 0.000 0.840 22 Q CB -0.355 28.283 28.738 -0.166 0.000 0.898 22 Q HN 0.345 nan 8.270 nan 0.000 0.430 23 S N 0.332 115.933 115.700 -0.164 0.000 2.453 23 S HA -0.124 4.347 4.470 0.003 0.000 0.231 23 S C 1.844 176.398 174.600 -0.078 0.000 1.005 23 S CA 1.148 59.283 58.200 -0.108 0.000 0.949 23 S CB 0.009 63.145 63.200 -0.107 0.000 0.774 23 S HN 0.183 nan 8.310 nan 0.000 0.510 24 K N 1.634 121.968 120.400 -0.110 0.000 2.063 24 K HA 0.018 4.339 4.320 0.003 0.000 0.208 24 K C 1.898 178.476 176.600 -0.036 0.000 1.048 24 K CA 1.808 58.049 56.287 -0.076 0.000 0.928 24 K CB -0.646 31.759 32.500 -0.159 0.000 0.713 24 K HN 0.529 nan 8.250 nan 0.000 0.442 25 L N 0.077 121.245 121.223 -0.092 0.000 2.131 25 L HA -0.047 4.294 4.340 0.003 0.000 0.206 25 L C 2.472 179.379 176.870 0.062 0.000 1.087 25 L CA 1.482 56.314 54.840 -0.015 0.000 0.767 25 L CB -0.838 41.174 42.059 -0.079 0.000 0.917 25 L HN 0.424 nan 8.230 nan 0.000 0.441 26 T N -3.238 111.316 114.554 -0.001 0.000 2.985 26 T HA -0.079 4.272 4.350 0.003 0.000 0.266 26 T C 1.656 176.349 174.700 -0.012 0.000 1.076 26 T CA 0.552 62.648 62.100 -0.007 0.000 1.135 26 T CB -0.092 68.760 68.868 -0.026 0.000 0.890 26 T HN 0.211 nan 8.240 nan 0.000 0.480 27 K N 1.018 121.413 120.400 -0.008 0.000 2.404 27 K HA 0.370 4.692 4.320 0.003 0.000 0.194 27 K C 0.133 176.702 176.600 -0.051 0.000 1.023 27 K CA -0.154 56.121 56.287 -0.020 0.000 1.094 27 K CB -0.205 32.291 32.500 -0.007 0.000 0.841 27 K HN 0.321 nan 8.250 nan 0.000 0.523 28 L N 1.322 122.527 121.223 -0.030 0.000 3.677 28 L HA -0.207 4.134 4.340 0.003 0.000 0.464 28 L C -0.457 176.339 176.870 -0.124 0.000 1.278 28 L CA 0.387 55.100 54.840 -0.213 0.000 0.806 28 L CB -1.570 40.051 42.059 -0.729 0.000 1.610 28 L HN 0.311 nan 8.230 nan 0.000 0.867 29 M N 0.480 120.201 119.600 0.201 0.000 2.319 29 M HA 0.162 4.644 4.480 0.003 0.000 0.343 29 M C 1.173 177.694 176.300 0.368 0.000 1.364 29 M CA 0.477 55.898 55.300 0.202 0.000 1.292 29 M CB 0.722 33.415 32.600 0.155 0.000 1.432 29 M HN 0.422 nan 8.290 nan 0.000 0.448 30 S N -0.427 115.419 115.700 0.243 0.000 2.666 30 S HA 0.131 4.603 4.470 0.003 0.000 0.239 30 S C 0.907 175.575 174.600 0.113 0.000 1.031 30 S CA -0.462 57.876 58.200 0.231 0.000 1.015 30 S CB 0.245 63.452 63.200 0.011 0.000 0.981 30 S HN 0.537 nan 8.310 nan 0.000 0.547 31 E N 2.575 122.841 120.200 0.110 0.000 2.338 31 E HA -0.058 4.294 4.350 0.003 0.000 0.197 31 E C 1.731 178.374 176.600 0.072 0.000 1.007 31 E CA 1.511 57.952 56.400 0.068 0.000 0.849 31 E CB -0.576 29.161 29.700 0.062 0.000 0.774 31 E HN 0.883 nan 8.360 nan 0.000 0.506 32 T N -2.365 112.257 114.554 0.112 0.000 3.129 32 T HA 0.137 4.488 4.350 0.003 0.000 0.251 32 T C 0.996 175.751 174.700 0.092 0.000 1.117 32 T CA -0.190 61.992 62.100 0.138 0.000 1.034 32 T CB -0.116 68.883 68.868 0.218 0.000 0.968 32 T HN -0.039 nan 8.240 nan 0.000 0.526 33 M N 3.847 123.378 119.600 -0.115 0.000 2.135 33 M HA 0.349 4.830 4.480 0.003 0.000 0.345 33 M C 0.033 176.272 176.300 -0.101 0.000 1.340 33 M CA -0.514 54.554 55.300 -0.388 0.000 1.162 33 M CB 0.381 32.566 32.600 -0.692 0.000 1.570 33 M HN 0.360 nan 8.290 nan 0.000 0.454 34 S N 5.592 121.282 115.700 -0.016 0.000 2.617 34 S HA 0.677 5.148 4.470 0.003 0.000 0.269 34 S C -0.375 174.228 174.600 0.006 0.000 1.292 34 S CA -0.717 57.495 58.200 0.019 0.000 1.010 34 S CB 1.070 64.296 63.200 0.043 0.000 0.944 34 S HN 0.740 nan 8.310 nan 0.000 0.536 35 I N 2.062 122.635 120.570 0.006 0.000 2.499 35 I HA 0.305 4.477 4.170 0.003 0.000 0.288 35 I C -0.613 175.488 176.117 -0.027 0.000 1.048 35 I CA -0.693 60.593 61.300 -0.024 0.000 1.062 35 I CB 2.024 39.982 38.000 -0.070 0.000 1.238 35 I HN 0.646 nan 8.210 nan 0.000 0.426 36 N N 8.584 127.269 118.700 -0.025 0.000 2.469 36 N HA 0.246 4.987 4.740 0.003 0.000 0.239 36 N C -1.708 173.749 175.510 -0.087 0.000 1.053 36 N CA -2.120 50.921 53.050 -0.015 0.000 0.937 36 N CB 1.287 39.790 38.487 0.028 0.000 1.163 36 N HN 0.342 nan 8.380 nan 0.000 0.509 37 P HA -0.015 nan 4.420 nan 0.000 0.237 37 P C 0.724 177.764 177.300 -0.433 0.000 1.178 37 P CA 0.668 63.570 63.100 -0.330 0.000 0.766 37 P CB 0.023 31.479 31.700 -0.406 0.000 0.876 38 F N -0.844 119.033 119.950 -0.123 0.000 2.569 38 F HA 0.213 4.741 4.527 0.002 0.000 0.295 38 F C 2.582 178.285 175.800 -0.162 0.000 1.115 38 F CA 0.641 58.557 58.000 -0.140 0.000 1.450 38 F CB -0.527 38.412 39.000 -0.102 0.000 1.107 38 F HN -0.245 nan 8.300 nan 0.000 0.563 39 M N -0.186 119.416 119.600 0.003 0.000 2.514 39 M HA -0.050 4.431 4.480 0.003 0.000 0.258 39 M C 2.208 178.460 176.300 -0.080 0.000 1.119 39 M CA 1.033 56.329 55.300 -0.006 0.000 1.111 39 M CB -0.433 32.178 32.600 0.018 0.000 1.390 39 M HN 0.191 nan 8.290 nan 0.000 0.475 40 T N -0.569 113.810 114.554 -0.292 0.000 2.665 40 T HA -0.084 4.267 4.350 0.003 0.000 0.268 40 T C -0.795 173.444 174.700 -0.769 0.000 1.035 40 T CA 1.027 62.788 62.100 -0.566 0.000 1.151 40 T CB -2.110 66.243 68.868 -0.858 0.000 0.862 40 T HN 0.221 nan 8.240 nan 0.000 0.438 41 P HA -0.022 nan 4.420 nan 0.000 0.218 41 P C 1.488 178.773 177.300 -0.026 0.000 1.149 41 P CA 0.755 63.543 63.100 -0.520 0.000 0.817 41 P CB -0.319 31.145 31.700 -0.393 0.000 0.785 42 F N 1.250 121.134 119.950 -0.111 0.000 2.075 42 F HA -0.175 4.354 4.527 0.002 0.000 0.297 42 F C 2.110 177.958 175.800 0.079 0.000 1.113 42 F CA 1.421 59.421 58.000 0.001 0.000 1.218 42 F CB -0.834 38.142 39.000 -0.040 0.000 0.984 42 F HN -0.315 nan 8.300 nan 0.000 0.472 43 I N 0.066 120.655 120.570 0.032 0.000 2.163 43 I HA -0.315 3.856 4.170 0.003 0.000 0.243 43 I C 2.470 178.651 176.117 0.105 0.000 1.085 43 I CA 1.509 62.839 61.300 0.051 0.000 1.347 43 I CB -1.750 36.320 38.000 0.116 0.000 1.044 43 I HN 0.218 nan 8.210 nan 0.000 0.408 44 F N 1.948 121.889 119.950 -0.015 0.000 2.087 44 F HA -0.298 4.231 4.527 0.003 0.000 0.299 44 F C 2.178 178.009 175.800 0.052 0.000 1.100 44 F CA 2.186 60.233 58.000 0.078 0.000 1.226 44 F CB -0.184 38.924 39.000 0.181 0.000 0.983 44 F HN 0.138 nan 8.300 nan 0.000 0.479 45 D N -1.960 118.504 120.400 0.107 0.000 2.197 45 D HA -0.130 4.511 4.640 0.003 0.000 0.212 45 D C 1.959 178.180 176.300 -0.132 0.000 0.963 45 D CA 0.997 54.991 54.000 -0.009 0.000 0.864 45 D CB -0.735 40.097 40.800 0.054 0.000 1.009 45 D HN 0.339 nan 8.370 nan 0.000 0.479 46 Y N 0.791 120.838 120.300 -0.421 0.000 2.139 46 Y HA -0.258 4.294 4.550 0.003 0.000 0.282 46 Y C 1.691 177.277 175.900 -0.524 0.000 1.179 46 Y CA 1.789 59.542 58.100 -0.577 0.000 1.161 46 Y CB 0.087 37.931 38.460 -1.026 0.000 0.970 46 Y HN 0.193 nan 8.280 nan 0.000 0.511 47 H N -0.853 118.200 119.070 -0.029 0.000 2.520 47 H HA 0.245 4.802 4.556 0.003 0.000 0.284 47 H C 0.495 175.747 175.328 -0.127 0.000 1.037 47 H CA 0.663 56.686 56.048 -0.042 0.000 1.168 47 H CB 0.050 29.818 29.762 0.011 0.000 1.497 47 H HN 0.159 nan 8.280 nan 0.000 0.547 48 S N 0.967 116.597 115.700 -0.117 0.000 3.628 48 S HA -0.168 4.303 4.470 0.003 0.000 0.373 48 S C 0.397 174.856 174.600 -0.236 0.000 0.968 48 S CA 0.110 58.205 58.200 -0.175 0.000 1.215 48 S CB -2.006 61.118 63.200 -0.127 0.000 0.912 48 S HN 0.336 nan 8.310 nan 0.000 0.495 49 L N 0.988 121.955 121.223 -0.426 0.000 2.379 49 L HA 0.442 4.783 4.340 0.003 0.000 0.269 49 L C 1.387 177.805 176.870 -0.754 0.000 1.084 49 L CA -0.789 53.757 54.840 -0.489 0.000 0.802 49 L CB 0.458 42.266 42.059 -0.417 0.000 1.175 49 L HN 0.160 nan 8.230 nan 0.000 0.448 50 N N 0.470 118.993 118.700 -0.295 0.000 2.348 50 N HA 0.049 4.790 4.740 0.003 0.000 0.183 50 N C -0.538 175.119 175.510 0.246 0.000 1.094 50 N CA 0.230 53.241 53.050 -0.064 0.000 0.885 50 N CB 0.648 39.128 38.487 -0.010 0.000 1.065 50 N HN 0.751 nan 8.380 nan 0.000 0.472 51 D N -1.812 118.790 120.400 0.336 0.000 2.768 51 D HA 0.063 4.704 4.640 0.003 0.000 0.327 51 D C 0.363 176.955 176.300 0.487 0.000 1.302 51 D CA -0.767 53.488 54.000 0.426 0.000 0.897 51 D CB 0.188 41.119 40.800 0.219 0.000 1.420 51 D HN -0.229 nan 8.370 nan 0.000 0.494 52 F N 0.837 120.886 119.950 0.164 0.000 2.134 52 F HA -0.046 4.482 4.527 0.003 0.000 0.299 52 F C 1.495 177.374 175.800 0.131 0.000 1.097 52 F CA 1.584 59.655 58.000 0.118 0.000 1.264 52 F CB -0.338 38.656 39.000 -0.009 0.000 1.001 52 F HN 0.265 nan 8.300 nan 0.000 0.479 53 D N 0.254 120.678 120.400 0.040 0.000 2.144 53 D HA -0.164 4.478 4.640 0.003 0.000 0.199 53 D C 2.169 178.437 176.300 -0.053 0.000 0.984 53 D CA 1.402 55.360 54.000 -0.069 0.000 0.834 53 D CB -0.241 40.569 40.800 0.017 0.000 0.955 53 D HN 0.475 nan 8.370 nan 0.000 0.465 54 E N -0.277 119.942 120.200 0.031 0.000 2.150 54 E HA -0.120 4.232 4.350 0.003 0.000 0.193 54 E C 2.053 178.669 176.600 0.028 0.000 0.985 54 E CA 0.148 56.563 56.400 0.024 0.000 0.814 54 E CB 0.031 29.744 29.700 0.022 0.000 0.752 54 E HN 0.174 nan 8.360 nan 0.000 0.466 55 L N 0.595 121.874 121.223 0.094 0.000 2.027 55 L HA -0.149 4.192 4.340 0.003 0.000 0.206 55 L C 2.214 179.043 176.870 -0.068 0.000 1.074 55 L CA 1.276 56.182 54.840 0.110 0.000 0.745 55 L CB -0.244 42.030 42.059 0.359 0.000 0.898 55 L HN -0.090 nan 8.230 nan 0.000 0.433 56 V N 0.123 119.880 119.914 -0.263 0.000 2.332 56 V HA -0.327 3.794 4.120 0.003 0.000 0.248 56 V C 2.600 178.642 176.094 -0.087 0.000 1.055 56 V CA 2.118 64.262 62.300 -0.260 0.000 1.038 56 V CB -0.843 30.723 31.823 -0.427 0.000 0.651 56 V HN 0.643 nan 8.190 nan 0.000 0.450 57 E N 0.285 120.450 120.200 -0.059 0.000 2.118 57 E HA -0.260 4.091 4.350 0.003 0.000 0.195 57 E C 2.188 178.785 176.600 -0.005 0.000 0.992 57 E CA 1.515 57.911 56.400 -0.006 0.000 0.804 57 E CB -0.198 29.498 29.700 -0.006 0.000 0.741 57 E HN 0.591 nan 8.360 nan 0.000 0.458 58 A N 0.796 123.601 122.820 -0.025 0.000 1.897 58 A HA -0.101 4.220 4.320 0.003 0.000 0.215 58 A C 2.144 179.708 177.584 -0.033 0.000 1.181 58 A CA 1.117 53.127 52.037 -0.045 0.000 0.620 58 A CB -0.476 18.484 19.000 -0.066 0.000 0.821 58 A HN 0.308 nan 8.150 nan 0.000 0.443 59 I N -0.389 120.170 120.570 -0.017 0.000 2.202 59 I HA -0.236 3.936 4.170 0.003 0.000 0.242 59 I C 2.291 178.443 176.117 0.058 0.000 1.091 59 I CA 1.209 62.512 61.300 0.005 0.000 1.368 59 I CB -0.293 37.698 38.000 -0.014 0.000 1.058 59 I HN 0.283 nan 8.210 nan 0.000 0.410 60 I N 0.771 121.390 120.570 0.082 0.000 2.208 60 I HA -0.323 3.849 4.170 0.003 0.000 0.245 60 I C 2.770 178.941 176.117 0.090 0.000 1.097 60 I CA 1.459 62.860 61.300 0.168 0.000 1.363 60 I CB -0.409 37.731 38.000 0.233 0.000 1.051 60 I HN 0.203 nan 8.210 nan 0.000 0.413 61 A N 0.316 123.156 122.820 0.034 0.000 1.902 61 A HA -0.251 4.070 4.320 0.003 0.000 0.217 61 A C 2.412 179.981 177.584 -0.025 0.000 1.181 61 A CA 1.688 53.720 52.037 -0.009 0.000 0.623 61 A CB -0.506 18.485 19.000 -0.013 0.000 0.818 61 A HN 0.304 nan 8.150 nan 0.000 0.443 62 K N -1.028 119.369 120.400 -0.006 0.000 2.057 62 K HA -0.255 4.067 4.320 0.003 0.000 0.207 62 K C 2.028 178.634 176.600 0.010 0.000 1.049 62 K CA 1.972 58.257 56.287 -0.004 0.000 0.931 62 K CB -0.360 32.141 32.500 0.002 0.000 0.714 62 K HN 0.693 nan 8.250 nan 0.000 0.440 63 H N 0.714 119.756 119.070 -0.047 0.000 2.387 63 H HA -0.034 4.523 4.556 0.002 0.000 0.299 63 H C 1.987 177.233 175.328 -0.136 0.000 1.090 63 H CA 1.664 57.686 56.048 -0.044 0.000 1.332 63 H CB -0.155 29.617 29.762 0.017 0.000 1.386 63 H HN 0.127 nan 8.280 nan 0.000 0.516 64 L N -0.656 120.391 121.223 -0.294 0.000 2.046 64 L HA -0.182 4.159 4.340 0.003 0.000 0.208 64 L C 2.416 178.780 176.870 -0.844 0.000 1.077 64 L CA 1.074 55.565 54.840 -0.581 0.000 0.747 64 L CB -0.335 41.475 42.059 -0.415 0.000 0.896 64 L HN 0.384 nan 8.230 nan 0.000 0.432 65 M N -0.838 118.511 119.600 -0.419 0.000 2.086 65 M HA -0.169 4.313 4.480 0.003 0.000 0.261 65 M C 2.390 178.629 176.300 -0.102 0.000 1.067 65 M CA 1.884 57.076 55.300 -0.181 0.000 1.116 65 M CB -1.471 31.113 32.600 -0.027 0.000 1.348 65 M HN 0.232 nan 8.290 nan 0.000 0.407 66 T N 0.763 115.253 114.554 -0.108 0.000 2.665 66 T HA -0.146 4.206 4.350 0.003 0.000 0.268 66 T C 1.837 176.505 174.700 -0.054 0.000 1.035 66 T CA 1.871 63.942 62.100 -0.050 0.000 1.151 66 T CB -0.862 67.984 68.868 -0.037 0.000 0.862 66 T HN 0.631 nan 8.240 nan 0.000 0.438 67 G N 1.302 109.970 108.800 -0.220 0.000 2.442 67 G HA2 -0.280 3.681 3.960 0.003 0.000 0.219 67 G HA3 -0.280 3.681 3.960 0.003 0.000 0.219 67 G C 1.328 176.290 174.900 0.103 0.000 1.141 67 G CA 0.854 45.863 45.100 -0.151 0.000 0.763 67 G HN 0.510 nan 8.290 nan 0.000 0.554 68 H N 1.300 120.436 119.070 0.111 0.000 2.290 68 H HA -0.058 4.499 4.556 0.002 0.000 0.298 68 H C 2.372 177.937 175.328 0.395 0.000 1.087 68 H CA 1.374 57.609 56.048 0.312 0.000 1.291 68 H CB -0.514 29.367 29.762 0.199 0.000 1.369 68 H HN 0.264 nan 8.280 nan 0.000 0.492 69 D N 0.019 120.639 120.400 0.366 0.000 2.104 69 D HA -0.108 4.533 4.640 0.003 0.000 0.194 69 D C 2.043 178.543 176.300 0.332 0.000 0.994 69 D CA 1.676 55.868 54.000 0.319 0.000 0.830 69 D CB -0.450 40.483 40.800 0.221 0.000 0.959 69 D HN 0.352 nan 8.370 nan 0.000 0.452 70 T N 0.249 114.963 114.554 0.267 0.000 2.674 70 T HA -0.092 4.259 4.350 0.003 0.000 0.265 70 T C 2.049 176.915 174.700 0.277 0.000 1.039 70 T CA 1.604 63.842 62.100 0.230 0.000 1.150 70 T CB -0.794 68.175 68.868 0.168 0.000 0.864 70 T HN 0.264 nan 8.240 nan 0.000 0.427 71 G N 0.566 109.600 108.800 0.391 0.000 2.469 71 G HA2 -0.226 3.735 3.960 0.003 0.000 0.219 71 G HA3 -0.226 3.735 3.960 0.003 0.000 0.219 71 G C 1.389 176.385 174.900 0.159 0.000 1.150 71 G CA 0.634 46.056 45.100 0.537 0.000 0.763 71 G HN 0.471 nan 8.290 nan 0.000 0.561 72 F N 2.244 122.137 119.950 -0.095 0.000 2.186 72 F HA 0.119 4.648 4.527 0.003 0.000 0.299 72 F C 2.553 178.253 175.800 -0.167 0.000 1.090 72 F CA 1.361 59.031 58.000 -0.551 0.000 1.307 72 F CB -0.325 38.469 39.000 -0.342 0.000 1.019 72 F HN 0.114 nan 8.300 nan 0.000 0.489 73 G N 0.263 109.161 108.800 0.164 0.000 2.418 73 G HA2 -0.254 3.708 3.960 0.003 0.000 0.217 73 G HA3 -0.254 3.708 3.960 0.003 0.000 0.217 73 G C 1.721 176.655 174.900 0.058 0.000 1.158 73 G CA 0.786 46.031 45.100 0.242 0.000 0.771 73 G HN 0.332 nan 8.290 nan 0.000 0.545 74 K N -0.392 120.038 120.400 0.050 0.000 2.097 74 K HA 0.017 4.339 4.320 0.003 0.000 0.206 74 K C 2.335 178.915 176.600 -0.034 0.000 1.049 74 K CA 0.800 57.118 56.287 0.051 0.000 0.933 74 K CB -0.247 32.332 32.500 0.132 0.000 0.717 74 K HN 0.269 nan 8.250 nan 0.000 0.442 75 L N 1.558 122.656 121.223 -0.207 0.000 2.017 75 L HA -0.171 4.170 4.340 0.003 0.000 0.208 75 L C 1.953 178.633 176.870 -0.317 0.000 1.073 75 L CA 1.568 56.227 54.840 -0.303 0.000 0.745 75 L CB -0.322 41.309 42.059 -0.712 0.000 0.894 75 L HN 0.097 nan 8.230 nan 0.000 0.432 76 I N 0.026 120.301 120.570 -0.491 0.000 2.163 76 I HA -0.291 3.881 4.170 0.003 0.000 0.243 76 I C 2.346 178.410 176.117 -0.088 0.000 1.085 76 I CA 1.900 62.984 61.300 -0.359 0.000 1.347 76 I CB -1.390 36.220 38.000 -0.651 0.000 1.044 76 I HN 0.448 nan 8.210 nan 0.000 0.408 77 D N 0.942 121.339 120.400 -0.005 0.000 2.085 77 D HA -0.182 4.460 4.640 0.003 0.000 0.199 77 D C 2.015 178.424 176.300 0.182 0.000 0.981 77 D CA 1.600 55.704 54.000 0.172 0.000 0.834 77 D CB 0.048 40.935 40.800 0.145 0.000 0.992 77 D HN 0.396 nan 8.370 nan 0.000 0.457 78 E N -1.057 119.178 120.200 0.058 0.000 2.250 78 E HA -0.021 4.331 4.350 0.003 0.000 0.192 78 E C 1.586 178.168 176.600 -0.031 0.000 0.986 78 E CA 0.601 57.012 56.400 0.018 0.000 0.849 78 E CB 0.397 30.098 29.700 0.002 0.000 0.797 78 E HN 0.032 nan 8.360 nan 0.000 0.482 79 K N -0.001 120.365 120.400 -0.057 0.000 2.353 79 K HA 0.255 4.577 4.320 0.003 0.000 0.206 79 K C 1.784 178.350 176.600 -0.056 0.000 1.191 79 K CA 0.162 56.384 56.287 -0.109 0.000 0.897 79 K CB -0.004 32.398 32.500 -0.164 0.000 1.283 79 K HN -0.058 nan 8.250 nan 0.000 0.477 80 I N 0.687 121.241 120.570 -0.026 0.000 2.163 80 I HA -0.229 3.942 4.170 0.003 0.000 0.240 80 I C 1.688 177.890 176.117 0.142 0.000 1.081 80 I CA 0.929 62.256 61.300 0.046 0.000 1.353 80 I CB -0.165 37.874 38.000 0.066 0.000 1.054 80 I HN 0.009 nan 8.210 nan 0.000 0.407 81 L N 0.868 122.162 121.223 0.117 0.000 1.989 81 L HA -0.154 4.187 4.340 0.003 0.000 0.211 81 L C -0.387 176.496 176.870 0.022 0.000 1.071 81 L CA 2.570 57.455 54.840 0.076 0.000 0.749 81 L CB -1.912 39.983 42.059 -0.274 0.000 0.890 81 L HN 0.156 nan 8.230 nan 0.000 0.431 82 P HA -0.095 nan 4.420 nan 0.000 0.216 82 P C 1.504 178.744 177.300 -0.100 0.000 1.153 82 P CA 1.387 64.442 63.100 -0.075 0.000 0.844 82 P CB 0.002 31.669 31.700 -0.055 0.000 0.787 83 R N -0.722 119.728 120.500 -0.083 0.000 2.115 83 R HA 0.014 4.355 4.340 0.003 0.000 0.226 83 R C 1.927 178.143 176.300 -0.141 0.000 1.100 83 R CA 1.028 57.062 56.100 -0.110 0.000 0.980 83 R CB -0.691 29.546 30.300 -0.105 0.000 0.875 83 R HN 0.130 nan 8.270 nan 0.000 0.445 84 V N -0.822 118.998 119.914 -0.158 0.000 2.672 84 V HA -0.007 4.114 4.120 0.003 0.000 0.242 84 V C 1.125 176.902 176.094 -0.527 0.000 1.059 84 V CA 1.257 63.333 62.300 -0.372 0.000 1.081 84 V CB -0.105 31.424 31.823 -0.490 0.000 0.752 84 V HN 0.120 nan 8.190 nan 0.000 0.472 85 F N 0.576 120.485 119.950 -0.068 0.000 2.678 85 F HA 0.526 5.054 4.527 0.002 0.000 0.305 85 F C 1.818 177.531 175.800 -0.146 0.000 1.090 85 F CA 0.568 58.514 58.000 -0.089 0.000 1.272 85 F CB 0.182 39.131 39.000 -0.085 0.000 1.060 85 F HN 0.248 nan 8.300 nan 0.000 0.576 86 G N 0.898 109.657 108.800 -0.070 0.000 2.155 86 G HA2 -0.195 3.767 3.960 0.003 0.000 0.257 86 G HA3 -0.195 3.767 3.960 0.003 0.000 0.257 86 G C 0.423 175.135 174.900 -0.314 0.000 0.983 86 G CA -0.020 44.961 45.100 -0.198 0.000 0.676 86 G HN 0.644 nan 8.290 nan 0.000 0.528 87 A N -0.381 122.318 122.820 -0.202 0.000 2.462 87 A HA 0.589 4.910 4.320 0.003 0.000 0.243 87 A C 0.040 177.481 177.584 -0.239 0.000 1.076 87 A CA -0.118 51.814 52.037 -0.175 0.000 0.773 87 A CB 0.201 19.063 19.000 -0.230 0.000 1.010 87 A HN 0.658 nan 8.150 nan 0.000 0.493 88 Y N 1.825 122.083 120.300 -0.070 0.000 2.504 88 Y HA 0.301 4.852 4.550 0.003 0.000 0.351 88 Y C 0.752 176.452 175.900 -0.333 0.000 0.988 88 Y CA -0.072 57.866 58.100 -0.271 0.000 1.239 88 Y CB 0.703 38.903 38.460 -0.433 0.000 1.128 88 Y HN 0.634 nan 8.280 nan 0.000 0.525 89 K N 3.207 123.508 120.400 -0.165 0.000 2.383 89 K HA 0.165 4.487 4.320 0.003 0.000 0.286 89 K C -0.805 175.574 176.600 -0.368 0.000 1.051 89 K CA -0.154 55.987 56.287 -0.244 0.000 0.974 89 K CB 0.246 32.666 32.500 -0.132 0.000 0.968 89 K HN 0.613 nan 8.250 nan 0.000 0.475 90 L N 6.036 127.059 121.223 -0.333 0.000 2.376 90 L HA 0.089 4.430 4.340 0.003 0.000 0.250 90 L C -0.124 176.717 176.870 -0.047 0.000 1.335 90 L CA 0.167 54.924 54.840 -0.140 0.000 1.214 90 L CB -1.057 40.884 42.059 -0.197 0.000 1.395 90 L HN 0.711 nan 8.230 nan 0.000 0.424 91 D N -0.925 119.481 120.400 0.010 0.000 2.478 91 D HA 0.071 4.713 4.640 0.003 0.000 0.269 91 D C 1.138 177.481 176.300 0.072 0.000 1.232 91 D CA -0.665 53.352 54.000 0.028 0.000 1.059 91 D CB 0.727 41.539 40.800 0.020 0.000 1.104 91 D HN 0.041 nan 8.370 nan 0.000 0.566 92 K N -0.496 119.937 120.400 0.054 0.000 2.063 92 K HA -0.157 4.165 4.320 0.003 0.000 0.208 92 K C 1.902 178.537 176.600 0.059 0.000 1.048 92 K CA 1.522 57.839 56.287 0.050 0.000 0.928 92 K CB -0.149 32.373 32.500 0.037 0.000 0.713 92 K HN 0.371 nan 8.250 nan 0.000 0.442 93 S N -0.097 115.646 115.700 0.072 0.000 2.368 93 S HA -0.154 4.317 4.470 0.003 0.000 0.224 93 S C 1.652 176.302 174.600 0.085 0.000 1.029 93 S CA 1.119 59.359 58.200 0.067 0.000 0.988 93 S CB -0.523 62.719 63.200 0.071 0.000 0.838 93 S HN 0.414 nan 8.310 nan 0.000 0.462 94 Y N 2.632 122.944 120.300 0.020 0.000 2.181 94 Y HA -0.135 4.417 4.550 0.003 0.000 0.288 94 Y C 2.395 178.322 175.900 0.046 0.000 1.146 94 Y CA 1.484 59.605 58.100 0.036 0.000 1.164 94 Y CB -0.163 38.319 38.460 0.036 0.000 0.982 94 Y HN 0.072 nan 8.280 nan 0.000 0.515 95 R N -0.334 120.236 120.500 0.117 0.000 2.075 95 R HA -0.127 4.214 4.340 0.003 0.000 0.232 95 R C 2.509 178.791 176.300 -0.030 0.000 1.126 95 R CA 1.079 57.222 56.100 0.073 0.000 0.963 95 R CB -0.621 29.729 30.300 0.083 0.000 0.858 95 R HN 0.417 nan 8.270 nan 0.000 0.435 96 A N 1.239 124.039 122.820 -0.034 0.000 1.933 96 A HA -0.083 4.239 4.320 0.003 0.000 0.218 96 A C 2.258 179.782 177.584 -0.100 0.000 1.175 96 A CA 1.675 53.675 52.037 -0.062 0.000 0.628 96 A CB -0.474 18.506 19.000 -0.034 0.000 0.814 96 A HN 0.388 nan 8.150 nan 0.000 0.444 97 A N -0.983 121.760 122.820 -0.128 0.000 2.167 97 A HA 0.092 4.413 4.320 0.003 0.000 0.214 97 A C 0.608 178.052 177.584 -0.234 0.000 1.151 97 A CA 0.321 52.262 52.037 -0.160 0.000 0.735 97 A CB -0.103 18.808 19.000 -0.147 0.000 0.802 97 A HN 0.470 nan 8.150 nan 0.000 0.467 98 N N 1.558 120.085 118.700 -0.289 0.000 2.648 98 N HA 0.124 4.866 4.740 0.003 0.000 0.261 98 N C -1.273 173.997 175.510 -0.400 0.000 1.138 98 N CA -0.275 52.564 53.050 -0.351 0.000 0.804 98 N CB 1.063 39.261 38.487 -0.483 0.000 1.237 98 N HN 0.289 nan 8.380 nan 0.000 0.532 99 E N 1.802 121.799 120.200 -0.338 0.000 2.437 99 E HA 0.021 4.372 4.350 0.003 0.000 0.263 99 E C -1.475 174.748 176.600 -0.628 0.000 1.030 99 E CA -0.586 55.603 56.400 -0.351 0.000 0.934 99 E CB 1.118 30.712 29.700 -0.175 0.000 0.943 99 E HN 0.373 nan 8.360 nan 0.000 0.444 100 P HA 0.144 nan 4.420 nan 0.000 0.254 100 P C 0.405 177.463 177.300 -0.404 0.000 1.620 100 P CA 0.052 62.937 63.100 -0.359 0.000 1.050 100 P CB -0.291 31.194 31.700 -0.357 0.000 1.539 101 F N -0.429 119.203 119.950 -0.531 0.000 2.604 101 F HA 0.020 4.548 4.527 0.003 0.000 0.298 101 F C 2.090 177.748 175.800 -0.236 0.000 1.131 101 F CA 0.090 57.683 58.000 -0.678 0.000 1.457 101 F CB -0.154 38.543 39.000 -0.505 0.000 1.095 101 F HN -0.041 nan 8.300 nan 0.000 0.574 102 I N -0.653 119.864 120.570 -0.089 0.000 2.830 102 I HA -0.169 4.002 4.170 0.003 0.000 0.263 102 I C 0.480 176.537 176.117 -0.100 0.000 1.230 102 I CA 0.443 61.671 61.300 -0.121 0.000 1.480 102 I CB -0.209 37.651 38.000 -0.234 0.000 1.095 102 I HN 0.012 nan 8.210 nan 0.000 0.455 103 H N 1.028 120.212 119.070 0.190 0.000 2.732 103 H HA 0.079 4.637 4.556 0.002 0.000 0.351 103 H C -1.671 173.795 175.328 0.230 0.000 1.090 103 H CA -1.281 54.892 56.048 0.208 0.000 1.431 103 H CB 0.097 29.980 29.762 0.202 0.000 1.447 103 H HN -0.020 nan 8.280 nan 0.000 0.582 104 P HA -0.158 nan 4.420 nan 0.000 0.225 104 P C 1.056 178.417 177.300 0.101 0.000 1.148 104 P CA 0.893 64.083 63.100 0.151 0.000 0.779 104 P CB -0.122 31.642 31.700 0.107 0.000 0.780 105 C N -3.228 116.101 119.300 0.049 0.000 2.409 105 C HA -0.039 4.422 4.460 0.003 0.000 0.284 105 C C 2.153 177.034 174.990 -0.183 0.000 1.354 105 C CA 0.116 59.069 59.018 -0.109 0.000 1.787 105 C CB -2.512 25.113 27.740 -0.192 0.000 1.900 105 C HN 0.072 nan 8.230 nan 0.000 0.520 106 F N 1.454 121.485 119.950 0.135 0.000 2.797 106 F HA 0.107 4.635 4.527 0.002 0.000 0.302 106 F C 1.875 177.718 175.800 0.072 0.000 1.130 106 F CA 0.565 58.639 58.000 0.124 0.000 1.387 106 F CB -0.462 38.631 39.000 0.156 0.000 1.107 106 F HN 0.124 nan 8.300 nan 0.000 0.577 107 D N 0.571 121.080 120.400 0.181 0.000 2.158 107 D HA -0.163 4.478 4.640 0.003 0.000 0.197 107 D C 1.851 178.201 176.300 0.083 0.000 0.995 107 D CA 1.226 55.291 54.000 0.108 0.000 0.846 107 D CB -0.123 40.716 40.800 0.066 0.000 0.941 107 D HN 0.268 nan 8.370 nan 0.000 0.456 108 E N -0.234 120.018 120.200 0.087 0.000 2.489 108 E HA 0.024 4.375 4.350 0.003 0.000 0.193 108 E C 0.392 177.111 176.600 0.198 0.000 1.057 108 E CA 0.018 56.473 56.400 0.092 0.000 0.866 108 E CB 0.701 30.396 29.700 -0.009 0.000 0.916 108 E HN 0.278 nan 8.360 nan 0.000 0.500 109 I N 1.996 122.686 120.570 0.200 0.000 2.321 109 I HA 0.079 4.251 4.170 0.003 0.000 0.291 109 I C 0.986 177.121 176.117 0.029 0.000 0.998 109 I CA -0.255 61.148 61.300 0.172 0.000 1.227 109 I CB 1.318 39.453 38.000 0.224 0.000 1.368 109 I HN -0.189 nan 8.210 nan 0.000 0.466 110 D N 4.517 124.910 120.400 -0.011 0.000 2.201 110 D HA 0.047 4.689 4.640 0.003 0.000 0.209 110 D C 0.394 176.361 176.300 -0.555 0.000 0.961 110 D CA 1.302 55.151 54.000 -0.252 0.000 0.861 110 D CB 0.534 41.227 40.800 -0.178 0.000 0.997 110 D HN 0.538 nan 8.370 nan 0.000 0.486 111 H N -0.924 118.135 119.070 -0.018 0.000 2.980 111 H HA 0.400 4.958 4.556 0.003 0.000 0.367 111 H C -0.811 174.493 175.328 -0.040 0.000 1.206 111 H CA -0.734 55.281 56.048 -0.055 0.000 1.126 111 H CB 2.117 31.878 29.762 -0.001 0.000 1.838 111 H HN -0.301 nan 8.280 nan 0.000 0.552 112 V N 2.942 122.905 119.914 0.082 0.000 2.394 112 V HA 0.188 4.309 4.120 0.003 0.000 0.282 112 V C -0.118 176.104 176.094 0.213 0.000 1.031 112 V CA -0.660 61.716 62.300 0.127 0.000 0.881 112 V CB 1.022 32.909 31.823 0.107 0.000 0.982 112 V HN 0.381 nan 8.190 nan 0.000 0.451 113 I N 4.256 124.927 120.570 0.168 0.000 2.330 113 I HA 0.393 4.564 4.170 0.003 0.000 0.289 113 I C 0.005 176.185 176.117 0.104 0.000 1.001 113 I CA -0.795 60.567 61.300 0.103 0.000 1.193 113 I CB 1.400 39.377 38.000 -0.039 0.000 1.345 113 I HN 0.686 nan 8.210 nan 0.000 0.461 114 Q N 6.636 126.526 119.800 0.150 0.000 2.390 114 Q HA 0.380 4.721 4.340 0.003 0.000 0.249 114 Q C -0.636 175.394 176.000 0.050 0.000 0.996 114 Q CA -0.381 55.488 55.803 0.109 0.000 0.899 114 Q CB 0.580 29.413 28.738 0.158 0.000 1.216 114 Q HN 0.275 nan 8.270 nan 0.000 0.465 115 R N 3.139 123.644 120.500 0.008 0.000 2.539 115 R HA 0.094 4.435 4.340 0.003 0.000 0.275 115 R C 0.004 176.302 176.300 -0.003 0.000 1.077 115 R CA -0.270 55.815 56.100 -0.026 0.000 1.097 115 R CB 0.495 30.769 30.300 -0.044 0.000 1.018 115 R HN 0.704 nan 8.270 nan 0.000 0.483 116 D N 1.013 121.406 120.400 -0.011 0.000 2.264 116 D HA -0.137 4.504 4.640 0.003 0.000 0.208 116 D C 0.884 177.184 176.300 0.000 0.000 0.966 116 D CA 1.201 55.200 54.000 -0.000 0.000 0.864 116 D CB 0.016 40.813 40.800 -0.005 0.000 0.933 116 D HN 0.551 nan 8.370 nan 0.000 0.499 117 D N -1.059 119.338 120.400 -0.005 0.000 2.336 117 D HA 0.093 4.735 4.640 0.003 0.000 0.229 117 D C 1.554 177.857 176.300 0.006 0.000 1.061 117 D CA 0.706 54.706 54.000 -0.000 0.000 0.875 117 D CB -0.073 40.725 40.800 -0.004 0.000 0.904 117 D HN 0.193 nan 8.370 nan 0.000 0.525 118 G N 0.227 109.033 108.800 0.009 0.000 2.241 118 G HA2 -0.332 3.629 3.960 0.003 0.000 0.244 118 G HA3 -0.332 3.629 3.960 0.003 0.000 0.244 118 G C 0.434 175.346 174.900 0.020 0.000 0.998 118 G CA -0.085 45.023 45.100 0.015 0.000 0.621 118 G HN 0.476 nan 8.290 nan 0.000 0.519 119 R N 0.077 120.588 120.500 0.018 0.000 2.698 119 R HA 0.524 4.866 4.340 0.003 0.000 0.266 119 R C 0.165 176.489 176.300 0.040 0.000 1.026 119 R CA 0.529 56.646 56.100 0.029 0.000 1.102 119 R CB 0.388 30.703 30.300 0.026 0.000 0.978 119 R HN 0.360 nan 8.270 nan 0.000 0.436 120 I N 1.914 122.520 120.570 0.060 0.000 2.447 120 I HA 0.227 4.398 4.170 0.003 0.000 0.287 120 I C -0.463 175.722 176.117 0.113 0.000 1.023 120 I CA -0.382 60.968 61.300 0.084 0.000 1.083 120 I CB 1.986 40.039 38.000 0.088 0.000 1.245 120 I HN 0.499 nan 8.210 nan 0.000 0.434 121 E N 6.838 127.123 120.200 0.141 0.000 2.210 121 E HA 0.558 4.910 4.350 0.003 0.000 0.266 121 E C -1.223 175.503 176.600 0.211 0.000 0.883 121 E CA -0.817 55.703 56.400 0.201 0.000 0.761 121 E CB 2.864 32.765 29.700 0.336 0.000 1.156 121 E HN 0.420 nan 8.360 nan 0.000 0.412 122 L N 3.016 124.343 121.223 0.174 0.000 2.334 122 L HA 0.450 4.792 4.340 0.003 0.000 0.277 122 L C -0.557 176.398 176.870 0.142 0.000 1.075 122 L CA -0.868 54.063 54.840 0.152 0.000 0.804 122 L CB 0.500 42.637 42.059 0.130 0.000 1.174 122 L HN 0.304 nan 8.230 nan 0.000 0.438 123 L N 2.188 123.523 121.223 0.187 0.000 2.356 123 L HA 0.482 4.823 4.340 0.003 0.000 0.277 123 L C -0.384 176.588 176.870 0.171 0.000 0.996 123 L CA 0.221 55.181 54.840 0.200 0.000 0.822 123 L CB 1.992 44.271 42.059 0.367 0.000 1.256 123 L HN 0.507 nan 8.230 nan 0.000 0.413 124 S N 4.727 120.497 115.700 0.117 0.000 2.474 124 S HA 0.671 5.143 4.470 0.003 0.000 0.321 124 S C -0.940 173.730 174.600 0.117 0.000 1.080 124 S CA -0.489 57.813 58.200 0.171 0.000 1.106 124 S CB 0.559 63.959 63.200 0.332 0.000 0.984 124 S HN 0.598 nan 8.310 nan 0.000 0.464 125 L N 5.723 127.014 121.223 0.112 0.000 2.325 125 L HA 0.736 5.078 4.340 0.003 0.000 0.278 125 L C -0.900 175.975 176.870 0.007 0.000 1.023 125 L CA -0.032 54.825 54.840 0.029 0.000 0.811 125 L CB 1.100 43.218 42.059 0.099 0.000 1.249 125 L HN 0.476 nan 8.230 nan 0.000 0.431 126 K N 3.117 123.454 120.400 -0.105 0.000 2.443 126 K HA 0.603 4.924 4.320 0.003 0.000 0.251 126 K C 0.291 176.608 176.600 -0.472 0.000 0.972 126 K CA -0.116 56.086 56.287 -0.142 0.000 0.833 126 K CB 1.797 34.273 32.500 -0.040 0.000 1.317 126 K HN 0.611 nan 8.250 nan 0.000 0.441 127 A N 1.016 123.482 122.820 -0.590 0.000 1.855 127 A HA 0.165 4.487 4.320 0.003 0.000 0.215 127 A C 0.896 177.715 177.584 -1.274 0.000 1.191 127 A CA 2.060 53.304 52.037 -1.322 0.000 0.613 127 A CB -0.258 18.437 19.000 -0.507 0.000 0.829 127 A HN 0.725 nan 8.150 nan 0.000 0.442 128 G N -2.383 105.914 108.800 -0.838 0.000 2.606 128 G HA2 0.409 4.370 3.960 0.003 0.000 0.300 128 G HA3 0.409 4.370 3.960 0.003 0.000 0.300 128 G C 0.288 174.910 174.900 -0.463 0.000 1.360 128 G CA 0.109 44.614 45.100 -0.992 0.000 0.783 128 G HN 0.275 nan 8.290 nan 0.000 0.484 129 K N -1.414 118.701 120.400 -0.475 0.000 2.152 129 K HA -0.086 4.235 4.320 0.003 0.000 0.206 129 K C 1.457 177.952 176.600 -0.175 0.000 1.048 129 K CA 1.520 57.575 56.287 -0.388 0.000 0.933 129 K CB -0.027 32.111 32.500 -0.604 0.000 0.721 129 K HN 0.511 nan 8.250 nan 0.000 0.447 130 W N 1.786 123.088 121.300 0.003 0.000 3.139 130 W HA 0.092 4.753 4.660 0.002 0.000 0.260 130 W C 1.616 178.136 176.519 0.001 0.000 1.312 130 W CA 0.193 57.547 57.345 0.016 0.000 1.606 130 W CB 0.225 29.699 29.460 0.023 0.000 1.118 130 W HN 0.041 nan 8.180 nan 0.000 0.675 131 T N 1.333 116.001 114.554 0.189 0.000 2.788 131 T HA -0.124 4.228 4.350 0.003 0.000 0.268 131 T C 0.920 175.650 174.700 0.050 0.000 1.044 131 T CA 1.030 63.190 62.100 0.101 0.000 1.139 131 T CB -0.378 68.510 68.868 0.033 0.000 0.867 131 T HN 0.093 nan 8.240 nan 0.000 0.454 132 I N -0.022 120.544 120.570 -0.005 0.000 2.648 132 I HA 0.670 4.841 4.170 0.003 0.000 0.304 132 I C -0.249 175.825 176.117 -0.071 0.000 1.009 132 I CA -1.295 59.945 61.300 -0.101 0.000 1.114 132 I CB 1.610 39.446 38.000 -0.273 0.000 1.293 132 I HN -0.072 nan 8.210 nan 0.000 0.449 133 Q N 4.529 124.282 119.800 -0.079 0.000 2.814 133 Q HA 0.307 4.649 4.340 0.003 0.000 0.283 133 Q C 0.256 176.182 176.000 -0.123 0.000 1.071 133 Q CA -0.723 55.042 55.803 -0.064 0.000 0.849 133 Q CB 1.215 29.934 28.738 -0.032 0.000 1.437 133 Q HN 0.807 nan 8.270 nan 0.000 0.492 134 L N 1.145 122.291 121.223 -0.128 0.000 2.012 134 L HA -0.157 4.184 4.340 0.003 0.000 0.210 134 L C 1.996 178.749 176.870 -0.195 0.000 1.073 134 L CA 3.048 57.771 54.840 -0.195 0.000 0.748 134 L CB -1.090 40.819 42.059 -0.251 0.000 0.891 134 L HN 0.851 nan 8.230 nan 0.000 0.431 135 T N -0.219 114.244 114.554 -0.152 0.000 2.665 135 T HA -0.287 4.064 4.350 0.003 0.000 0.268 135 T C 1.882 176.502 174.700 -0.133 0.000 1.035 135 T CA 2.413 64.436 62.100 -0.127 0.000 1.151 135 T CB -0.311 68.502 68.868 -0.090 0.000 0.862 135 T HN 0.349 nan 8.240 nan 0.000 0.438 136 M N 0.753 120.273 119.600 -0.133 0.000 2.132 136 M HA -0.006 4.475 4.480 0.003 0.000 0.263 136 M C 2.839 179.021 176.300 -0.197 0.000 1.065 136 M CA 1.505 56.717 55.300 -0.148 0.000 1.122 136 M CB -0.467 32.054 32.600 -0.132 0.000 1.365 136 M HN 0.304 nan 8.290 nan 0.000 0.411 137 A N -0.107 122.583 122.820 -0.216 0.000 1.908 137 A HA -0.123 4.199 4.320 0.003 0.000 0.218 137 A C 2.241 179.701 177.584 -0.207 0.000 1.181 137 A CA 1.832 53.727 52.037 -0.238 0.000 0.627 137 A CB -1.025 17.830 19.000 -0.243 0.000 0.818 137 A HN 0.312 nan 8.150 nan 0.000 0.445 138 V N -0.430 119.375 119.914 -0.182 0.000 2.323 138 V HA -0.236 3.885 4.120 0.003 0.000 0.244 138 V C 2.706 178.707 176.094 -0.155 0.000 1.041 138 V CA 2.207 64.418 62.300 -0.147 0.000 1.025 138 V CB -0.727 31.019 31.823 -0.128 0.000 0.656 138 V HN 0.662 nan 8.190 nan 0.000 0.451 139 Q N 0.255 119.958 119.800 -0.162 0.000 2.096 139 Q HA -0.182 4.159 4.340 0.003 0.000 0.204 139 Q C 1.997 177.836 176.000 -0.268 0.000 0.982 139 Q CA 1.914 57.615 55.803 -0.170 0.000 0.850 139 Q CB -0.602 28.050 28.738 -0.142 0.000 0.901 139 Q HN 0.621 nan 8.270 nan 0.000 0.422 140 L N 0.421 121.423 121.223 -0.370 0.000 2.046 140 L HA -0.205 4.137 4.340 0.003 0.000 0.208 140 L C 2.488 178.895 176.870 -0.772 0.000 1.077 140 L CA 1.542 55.953 54.840 -0.715 0.000 0.747 140 L CB -0.753 40.900 42.059 -0.676 0.000 0.896 140 L HN 0.436 nan 8.230 nan 0.000 0.432 141 N N 0.660 119.143 118.700 -0.361 0.000 2.036 141 N HA -0.295 4.447 4.740 0.003 0.000 0.195 141 N C 1.955 177.422 175.510 -0.070 0.000 1.037 141 N CA 1.913 54.878 53.050 -0.141 0.000 0.855 141 N CB 0.004 38.446 38.487 -0.074 0.000 1.033 141 N HN 0.297 nan 8.380 nan 0.000 0.423 142 K N 0.454 120.793 120.400 -0.102 0.000 2.009 142 K HA -0.123 4.199 4.320 0.003 0.000 0.210 142 K C 2.082 178.676 176.600 -0.010 0.000 1.049 142 K CA 1.436 57.705 56.287 -0.031 0.000 0.929 142 K CB -0.236 32.231 32.500 -0.054 0.000 0.714 142 K HN 0.226 nan 8.250 nan 0.000 0.440 143 A N 0.785 123.532 122.820 -0.123 0.000 1.883 143 A HA -0.140 4.182 4.320 0.003 0.000 0.217 143 A C 2.048 179.669 177.584 0.061 0.000 1.186 143 A CA 1.510 53.493 52.037 -0.089 0.000 0.624 143 A CB -0.963 17.931 19.000 -0.177 0.000 0.822 143 A HN 0.432 nan 8.150 nan 0.000 0.444 144 F N -1.381 118.565 119.950 -0.006 0.000 2.171 144 F HA -0.202 4.326 4.527 0.002 0.000 0.300 144 F C 2.524 178.341 175.800 0.028 0.000 1.090 144 F CA 1.075 59.077 58.000 0.003 0.000 1.293 144 F CB -0.402 38.609 39.000 0.018 0.000 1.013 144 F HN 0.452 nan 8.300 nan 0.000 0.486 145 H N 0.908 120.071 119.070 0.154 0.000 2.353 145 H HA -0.192 4.365 4.556 0.003 0.000 0.300 145 H C 2.140 177.498 175.328 0.050 0.000 1.090 145 H CA 1.953 58.050 56.048 0.081 0.000 1.327 145 H CB -0.164 29.622 29.762 0.040 0.000 1.383 145 H HN 0.376 nan 8.280 nan 0.000 0.508 146 E N 0.350 120.544 120.200 -0.010 0.000 2.106 146 E HA -0.109 4.243 4.350 0.003 0.000 0.192 146 E C 2.504 179.072 176.600 -0.054 0.000 0.984 146 E CA 0.930 57.284 56.400 -0.078 0.000 0.806 146 E CB 0.029 29.734 29.700 0.008 0.000 0.750 146 E HN 0.533 nan 8.360 nan 0.000 0.458 147 I N 0.713 121.280 120.570 -0.005 0.000 2.142 147 I HA -0.291 3.880 4.170 0.003 0.000 0.240 147 I C 2.381 178.547 176.117 0.081 0.000 1.078 147 I CA 1.039 62.374 61.300 0.059 0.000 1.343 147 I CB -0.241 37.753 38.000 -0.011 0.000 1.046 147 I HN 0.192 nan 8.210 nan 0.000 0.405 148 I N 0.770 121.347 120.570 0.012 0.000 2.194 148 I HA -0.343 3.828 4.170 0.003 0.000 0.246 148 I C 2.266 178.329 176.117 -0.090 0.000 1.093 148 I CA 1.528 62.817 61.300 -0.018 0.000 1.355 148 I CB -0.493 37.497 38.000 -0.016 0.000 1.046 148 I HN 0.346 nan 8.210 nan 0.000 0.413 149 N N 0.424 118.995 118.700 -0.214 0.000 2.251 149 N HA -0.065 4.677 4.740 0.003 0.000 0.181 149 N C 1.405 176.782 175.510 -0.222 0.000 1.019 149 N CA 1.217 54.122 53.050 -0.242 0.000 0.862 149 N CB -0.231 38.015 38.487 -0.401 0.000 0.992 149 N HN 0.510 nan 8.380 nan 0.000 0.429 150 N N -0.710 117.817 118.700 -0.289 0.000 2.405 150 N HA 0.005 4.747 4.740 0.003 0.000 0.175 150 N C -0.254 174.787 175.510 -0.781 0.000 1.051 150 N CA 0.339 53.065 53.050 -0.541 0.000 0.899 150 N CB 0.392 38.472 38.487 -0.678 0.000 1.000 150 N HN 0.196 nan 8.380 nan 0.000 0.451 151 Y N 0.276 120.576 120.300 -0.000 0.000 2.480 151 Y HA 0.303 4.854 4.550 0.002 0.000 0.356 151 Y C -1.862 174.075 175.900 0.062 0.000 0.922 151 Y CA -1.630 56.509 58.100 0.065 0.000 1.146 151 Y CB 0.926 39.513 38.460 0.210 0.000 1.185 151 Y HN 0.050 nan 8.280 nan 0.000 0.624 152 P HA -0.085 nan 4.420 nan 0.000 0.226 152 P C 1.426 178.776 177.300 0.084 0.000 1.153 152 P CA 1.257 64.397 63.100 0.067 0.000 0.777 152 P CB 0.378 32.086 31.700 0.013 0.000 0.794 153 G N -0.100 108.755 108.800 0.092 0.000 2.985 153 G HA2 -0.033 3.928 3.960 0.003 0.000 0.209 153 G HA3 -0.033 3.928 3.960 0.003 0.000 0.209 153 G C 1.372 176.319 174.900 0.078 0.000 1.165 153 G CA -0.033 45.108 45.100 0.069 0.000 0.776 153 G HN 0.238 nan 8.290 nan 0.000 0.541 154 V N -0.314 119.679 119.914 0.131 0.000 3.129 154 V HA 0.586 4.708 4.120 0.003 0.000 0.259 154 V C 1.028 177.217 176.094 0.158 0.000 1.116 154 V CA 1.487 63.856 62.300 0.116 0.000 1.127 154 V CB 0.001 31.929 31.823 0.175 0.000 0.742 154 V HN 0.518 nan 8.190 nan 0.000 0.474 155 A N -1.490 121.419 122.820 0.148 0.000 2.566 155 A HA 0.433 4.755 4.320 0.003 0.000 0.290 155 A C 0.035 177.674 177.584 0.092 0.000 1.071 155 A CA 0.080 52.196 52.037 0.132 0.000 0.658 155 A CB 0.248 19.351 19.000 0.171 0.000 1.285 155 A HN 0.074 nan 8.150 nan 0.000 0.427 156 D N 0.666 121.111 120.400 0.076 0.000 2.194 156 D HA 0.024 4.666 4.640 0.003 0.000 0.204 156 D C 0.088 176.404 176.300 0.027 0.000 0.964 156 D CA 1.736 55.765 54.000 0.049 0.000 0.846 156 D CB 0.128 40.957 40.800 0.048 0.000 0.962 156 D HN 0.669 nan 8.370 nan 0.000 0.490 157 N N -0.419 118.300 118.700 0.032 0.000 3.322 157 N HA 0.165 4.907 4.740 0.003 0.000 0.233 157 N C -1.600 173.895 175.510 -0.025 0.000 1.399 157 N CA -0.525 52.511 53.050 -0.024 0.000 0.894 157 N CB 1.126 39.572 38.487 -0.069 0.000 1.440 157 N HN -0.176 nan 8.380 nan 0.000 0.503 158 I N 0.624 121.119 120.570 -0.126 0.000 2.474 158 I HA 0.495 4.666 4.170 0.003 0.000 0.294 158 I C -0.559 175.401 176.117 -0.261 0.000 1.005 158 I CA -1.135 60.035 61.300 -0.216 0.000 1.113 158 I CB 2.148 39.877 38.000 -0.452 0.000 1.289 158 I HN 0.246 nan 8.210 nan 0.000 0.436 159 V N 6.405 126.176 119.914 -0.238 0.000 2.540 159 V HA 0.368 4.490 4.120 0.003 0.000 0.302 159 V C -0.215 175.708 176.094 -0.285 0.000 1.035 159 V CA -0.753 61.339 62.300 -0.348 0.000 0.873 159 V CB 2.319 33.791 31.823 -0.586 0.000 0.992 159 V HN 0.374 nan 8.190 nan 0.000 0.428 160 V N 3.890 123.642 119.914 -0.270 0.000 2.364 160 V HA 0.614 4.735 4.120 0.003 0.000 0.272 160 V C 0.812 176.782 176.094 -0.207 0.000 1.036 160 V CA -0.197 62.027 62.300 -0.128 0.000 0.880 160 V CB 1.376 33.221 31.823 0.038 0.000 0.991 160 V HN 0.973 nan 8.190 nan 0.000 0.460 161 G N 3.790 112.481 108.800 -0.181 0.000 2.348 161 G HA2 0.563 4.525 3.960 0.003 0.000 0.312 161 G HA3 0.563 4.525 3.960 0.003 0.000 0.312 161 G C -0.892 173.698 174.900 -0.517 0.000 1.126 161 G CA -0.352 44.555 45.100 -0.321 0.000 0.865 161 G HN 0.547 nan 8.290 nan 0.000 0.474 162 V N 3.841 123.405 119.914 -0.585 0.000 2.376 162 V HA 0.202 4.324 4.120 0.003 0.000 0.287 162 V C 0.548 176.284 176.094 -0.596 0.000 1.015 162 V CA -0.654 61.285 62.300 -0.602 0.000 0.834 162 V CB 0.892 32.350 31.823 -0.608 0.000 1.001 162 V HN 0.799 nan 8.190 nan 0.000 0.428 163 F N 4.146 123.755 119.950 -0.568 0.000 2.558 163 F HA 0.282 4.811 4.527 0.002 0.000 0.298 163 F C 0.409 176.363 175.800 0.256 0.000 1.119 163 F CA -0.356 57.458 58.000 -0.311 0.000 1.451 163 F CB -0.639 38.220 39.000 -0.234 0.000 1.091 163 F HN 0.452 nan 8.300 nan 0.000 0.563 164 Y N -0.748 119.609 120.300 0.096 0.000 2.553 164 Y HA 0.798 5.349 4.550 0.002 0.000 0.347 164 Y C 0.063 175.954 175.900 -0.015 0.000 1.019 164 Y CA -1.612 56.578 58.100 0.151 0.000 1.032 164 Y CB 1.361 39.941 38.460 0.200 0.000 1.284 164 Y HN 0.428 nan 8.280 nan 0.000 0.466 165 G N 1.902 110.820 108.800 0.197 0.000 2.500 165 G HA2 0.016 3.977 3.960 0.003 0.000 0.209 165 G HA3 0.016 3.977 3.960 0.003 0.000 0.209 165 G C -1.577 173.329 174.900 0.010 0.000 1.283 165 G CA -0.431 44.703 45.100 0.055 0.000 0.960 165 G HN 1.594 nan 8.290 nan 0.000 0.528 166 N N -1.817 116.856 118.700 -0.046 0.000 2.774 166 N HA 0.558 5.300 4.740 0.003 0.000 0.264 166 N C 1.199 176.660 175.510 -0.081 0.000 1.415 166 N CA 0.063 53.096 53.050 -0.027 0.000 0.815 166 N CB 1.515 40.019 38.487 0.028 0.000 1.514 166 N HN 1.145 nan 8.380 nan 0.000 0.523 167 S N -0.957 114.717 115.700 -0.044 0.000 2.383 167 S HA -0.230 4.241 4.470 0.003 0.000 0.227 167 S C 1.571 176.142 174.600 -0.047 0.000 1.026 167 S CA 0.771 58.925 58.200 -0.077 0.000 0.981 167 S CB -1.016 62.163 63.200 -0.034 0.000 0.818 167 S HN 0.690 nan 8.310 nan 0.000 0.472 168 H N 1.693 120.711 119.070 -0.087 0.000 2.387 168 H HA -0.044 4.513 4.556 0.002 0.000 0.299 168 H C 2.144 177.411 175.328 -0.101 0.000 1.099 168 H CA 1.421 57.424 56.048 -0.076 0.000 1.315 168 H CB -0.654 29.079 29.762 -0.049 0.000 1.380 168 H HN 0.568 nan 8.280 nan 0.000 0.513 169 G N 0.844 109.555 108.800 -0.149 0.000 2.744 169 G HA2 0.042 4.004 3.960 0.003 0.000 0.211 169 G HA3 0.042 4.004 3.960 0.003 0.000 0.211 169 G C 0.782 175.493 174.900 -0.313 0.000 1.143 169 G CA -0.305 44.652 45.100 -0.239 0.000 0.788 169 G HN 0.159 nan 8.290 nan 0.000 0.534 170 L N 1.819 122.865 121.223 -0.296 0.000 2.461 170 L HA 0.211 4.553 4.340 0.003 0.000 0.272 170 L C 1.498 178.241 176.870 -0.211 0.000 1.197 170 L CA -0.393 54.259 54.840 -0.313 0.000 0.836 170 L CB 0.510 42.355 42.059 -0.357 0.000 1.105 170 L HN 0.160 nan 8.230 nan 0.000 0.477 171 T N -2.607 111.871 114.554 -0.127 0.000 2.754 171 T HA 0.004 4.356 4.350 0.003 0.000 0.286 171 T C 1.036 175.737 174.700 0.002 0.000 0.997 171 T CA -0.317 61.725 62.100 -0.096 0.000 0.982 171 T CB 0.746 69.554 68.868 -0.099 0.000 1.027 171 T HN 0.783 nan 8.240 nan 0.000 0.529 172 D N -0.077 120.308 120.400 -0.026 0.000 2.309 172 D HA -0.133 4.508 4.640 0.003 0.000 0.212 172 D C 1.332 177.612 176.300 -0.034 0.000 0.968 172 D CA 0.654 54.644 54.000 -0.017 0.000 0.882 172 D CB -0.050 40.742 40.800 -0.014 0.000 0.918 172 D HN 0.363 nan 8.370 nan 0.000 0.503 173 K N 0.276 120.630 120.400 -0.077 0.000 2.211 173 K HA -0.122 4.200 4.320 0.003 0.000 0.203 173 K C 1.849 178.271 176.600 -0.297 0.000 1.050 173 K CA 0.609 56.771 56.287 -0.208 0.000 0.945 173 K CB -0.795 31.527 32.500 -0.297 0.000 0.732 173 K HN 0.400 nan 8.250 nan 0.000 0.451 174 Y N 0.757 121.000 120.300 -0.094 0.000 2.509 174 Y HA -0.005 4.546 4.550 0.003 0.000 0.293 174 Y C 2.277 178.131 175.900 -0.078 0.000 1.133 174 Y CA 0.693 58.736 58.100 -0.094 0.000 1.283 174 Y CB 0.041 38.422 38.460 -0.131 0.000 1.001 174 Y HN 0.022 nan 8.280 nan 0.000 0.555 175 R N -0.658 119.861 120.500 0.032 0.000 2.090 175 R HA -0.025 4.316 4.340 0.003 0.000 0.219 175 R C 1.923 178.218 176.300 -0.009 0.000 1.100 175 R CA 0.725 56.827 56.100 0.004 0.000 0.991 175 R CB -0.133 30.164 30.300 -0.005 0.000 0.893 175 R HN 0.246 nan 8.270 nan 0.000 0.443 176 I N 2.107 122.659 120.570 -0.031 0.000 2.208 176 I HA -0.253 3.919 4.170 0.003 0.000 0.245 176 I C 2.301 178.393 176.117 -0.041 0.000 1.097 176 I CA 1.404 62.684 61.300 -0.034 0.000 1.363 176 I CB -0.899 37.063 38.000 -0.064 0.000 1.051 176 I HN 0.180 nan 8.210 nan 0.000 0.413 177 L N -0.060 121.126 121.223 -0.063 0.000 2.265 177 L HA -0.078 4.264 4.340 0.003 0.000 0.215 177 L C 2.199 179.111 176.870 0.070 0.000 1.117 177 L CA 1.497 56.316 54.840 -0.035 0.000 0.782 177 L CB -1.060 40.965 42.059 -0.058 0.000 0.914 177 L HN 0.023 nan 8.230 nan 0.000 0.441 178 R N 0.657 121.193 120.500 0.060 0.000 2.313 178 R HA 0.281 4.622 4.340 0.003 0.000 0.199 178 R C 1.297 177.627 176.300 0.050 0.000 0.958 178 R CA 0.551 56.694 56.100 0.071 0.000 1.047 178 R CB -0.150 30.170 30.300 0.034 0.000 0.955 178 R HN 0.638 nan 8.270 nan 0.000 0.481 179 G N 1.434 110.250 108.800 0.028 0.000 2.141 179 G HA2 -0.262 3.700 3.960 0.003 0.000 0.242 179 G HA3 -0.262 3.700 3.960 0.003 0.000 0.242 179 G C 0.103 175.006 174.900 0.005 0.000 0.982 179 G CA -0.346 44.761 45.100 0.011 0.000 0.662 179 G HN 0.250 nan 8.290 nan 0.000 0.527 180 I N 1.268 121.841 120.570 0.005 0.000 2.301 180 I HA 0.316 4.487 4.170 0.003 0.000 0.292 180 I C 0.165 176.286 176.117 0.007 0.000 1.046 180 I CA -0.578 60.722 61.300 0.000 0.000 1.282 180 I CB 1.157 39.153 38.000 -0.006 0.000 1.409 180 I HN 0.103 nan 8.210 nan 0.000 0.484 181 N N 4.388 123.091 118.700 0.005 0.000 2.690 181 N HA 0.135 4.876 4.740 0.003 0.000 0.255 181 N C 0.491 175.994 175.510 -0.011 0.000 1.195 181 N CA -0.457 52.602 53.050 0.016 0.000 0.790 181 N CB 0.928 39.426 38.487 0.018 0.000 1.216 181 N HN 0.568 nan 8.380 nan 0.000 0.528 182 T N -1.734 112.817 114.554 -0.005 0.000 3.081 182 T HA 0.301 4.652 4.350 0.003 0.000 0.250 182 T C 1.019 175.704 174.700 -0.024 0.000 1.100 182 T CA 0.410 62.501 62.100 -0.016 0.000 1.038 182 T CB 0.437 69.300 68.868 -0.009 0.000 0.962 182 T HN 0.262 nan 8.240 nan 0.000 0.516 183 G N 1.315 110.099 108.800 -0.027 0.000 3.271 183 G HA2 0.646 4.607 3.960 0.003 0.000 0.174 183 G HA3 0.646 4.607 3.960 0.003 0.000 0.174 183 G C 0.039 174.875 174.900 -0.107 0.000 1.385 183 G CA -0.441 44.638 45.100 -0.036 0.000 0.979 183 G HN 0.575 nan 8.290 nan 0.000 0.610 184 A N -0.270 122.465 122.820 -0.141 0.000 2.466 184 A HA 0.315 4.636 4.320 0.003 0.000 0.238 184 A C 0.626 177.868 177.584 -0.570 0.000 1.074 184 A CA -0.223 51.657 52.037 -0.263 0.000 0.774 184 A CB -0.230 18.660 19.000 -0.183 0.000 1.015 184 A HN 0.649 nan 8.150 nan 0.000 0.498 185 N N 0.761 119.210 118.700 -0.419 0.000 2.475 185 N HA 0.032 4.774 4.740 0.003 0.000 0.267 185 N C -0.252 174.937 175.510 -0.535 0.000 1.169 185 N CA -0.246 52.575 53.050 -0.382 0.000 0.947 185 N CB 0.161 38.541 38.487 -0.180 0.000 1.061 185 N HN 0.709 nan 8.380 nan 0.000 0.466 186 H N 2.488 121.535 119.070 -0.039 0.000 2.785 186 H HA 0.137 4.694 4.556 0.002 0.000 0.268 186 H C -0.217 175.081 175.328 -0.051 0.000 1.153 186 H CA -0.405 55.616 56.048 -0.044 0.000 1.111 186 H CB 0.194 29.927 29.762 -0.048 0.000 1.633 186 H HN 0.648 nan 8.280 nan 0.000 0.576 187 N N 1.276 119.981 118.700 0.008 0.000 2.738 187 N HA -0.145 4.596 4.740 0.003 0.000 0.249 187 N C 0.168 175.660 175.510 -0.029 0.000 1.047 187 N CA 0.907 53.945 53.050 -0.020 0.000 0.707 187 N CB -1.683 36.790 38.487 -0.022 0.000 0.937 187 N HN 0.332 nan 8.380 nan 0.000 0.545 188 V N -2.290 117.612 119.914 -0.021 0.000 2.973 188 V HA 0.684 4.806 4.120 0.003 0.000 0.314 188 V C 0.942 176.993 176.094 -0.071 0.000 1.066 188 V CA -0.878 61.396 62.300 -0.042 0.000 1.021 188 V CB 2.239 34.054 31.823 -0.014 0.000 1.076 188 V HN 0.131 nan 8.190 nan 0.000 0.462 189 I N 1.204 121.715 120.570 -0.098 0.000 2.433 189 I HA 0.349 4.521 4.170 0.003 0.000 0.292 189 I C -0.613 175.486 176.117 -0.030 0.000 1.001 189 I CA -0.493 60.734 61.300 -0.121 0.000 1.119 189 I CB 1.779 39.571 38.000 -0.346 0.000 1.289 189 I HN 0.714 nan 8.210 nan 0.000 0.438 190 D N 7.406 127.801 120.400 -0.008 0.000 2.389 190 D HA 0.108 4.750 4.640 0.003 0.000 0.263 190 D C 0.389 176.726 176.300 0.063 0.000 1.255 190 D CA 0.326 54.340 54.000 0.024 0.000 0.914 190 D CB 0.559 41.369 40.800 0.016 0.000 1.116 190 D HN 0.501 nan 8.370 nan 0.000 0.502 191 I N 1.526 122.145 120.570 0.082 0.000 3.621 191 I HA 0.239 4.410 4.170 0.003 0.000 0.325 191 I C 1.492 177.666 176.117 0.095 0.000 1.554 191 I CA -0.734 60.632 61.300 0.110 0.000 1.053 191 I CB 0.270 38.367 38.000 0.162 0.000 1.302 191 I HN 0.188 nan 8.210 nan 0.000 0.518 192 R N -0.040 120.505 120.500 0.076 0.000 2.235 192 R HA -0.032 4.309 4.340 0.003 0.000 0.213 192 R C 0.474 176.865 176.300 0.150 0.000 1.059 192 R CA 1.055 57.201 56.100 0.077 0.000 0.997 192 R CB -0.363 29.948 30.300 0.017 0.000 0.884 192 R HN 0.246 nan 8.270 nan 0.000 0.462 193 D N 1.161 121.638 120.400 0.128 0.000 2.218 193 D HA -0.074 4.568 4.640 0.003 0.000 0.204 193 D C 1.154 177.515 176.300 0.101 0.000 0.976 193 D CA 1.083 55.174 54.000 0.152 0.000 0.853 193 D CB 0.173 41.023 40.800 0.082 0.000 0.939 193 D HN 0.197 nan 8.370 nan 0.000 0.481 194 K N -0.215 120.220 120.400 0.058 0.000 2.373 194 K HA 0.193 4.515 4.320 0.003 0.000 0.200 194 K C -0.296 176.258 176.600 -0.077 0.000 1.054 194 K CA 0.075 56.340 56.287 -0.037 0.000 1.065 194 K CB 2.264 34.759 32.500 -0.008 0.000 0.886 194 K HN -0.046 nan 8.250 nan 0.000 0.546 195 V N 1.975 121.912 119.914 0.038 0.000 2.483 195 V HA 0.339 4.461 4.120 0.003 0.000 0.297 195 V C -0.646 175.562 176.094 0.190 0.000 1.027 195 V CA -0.830 61.464 62.300 -0.010 0.000 0.855 195 V CB 1.670 33.484 31.823 -0.015 0.000 0.995 195 V HN 0.195 nan 8.190 nan 0.000 0.424 196 H N 2.309 121.211 119.070 -0.280 0.000 2.768 196 H HA 0.698 5.255 4.556 0.003 0.000 0.371 196 H C -1.311 173.643 175.328 -0.623 0.000 1.151 196 H CA -0.949 54.845 56.048 -0.422 0.000 1.165 196 H CB 2.891 32.373 29.762 -0.467 0.000 1.722 196 H HN 0.431 nan 8.280 nan 0.000 0.543 197 V N 3.497 123.082 119.914 -0.548 0.000 2.417 197 V HA 0.252 4.373 4.120 0.003 0.000 0.291 197 V C -0.969 174.723 176.094 -0.670 0.000 1.024 197 V CA -0.635 61.364 62.300 -0.502 0.000 0.861 197 V CB 0.765 32.437 31.823 -0.252 0.000 0.985 197 V HN 0.626 nan 8.190 nan 0.000 0.436 198 Y N 2.426 122.590 120.300 -0.227 0.000 2.409 198 Y HA 0.785 5.337 4.550 0.002 0.000 0.343 198 Y C 0.281 176.107 175.900 -0.124 0.000 0.973 198 Y CA -0.846 57.155 58.100 -0.165 0.000 1.064 198 Y CB 2.269 40.610 38.460 -0.197 0.000 1.207 198 Y HN 0.708 nan 8.280 nan 0.000 0.452 199 A N 2.032 124.889 122.820 0.062 0.000 2.365 199 A HA 0.825 5.146 4.320 0.003 0.000 0.318 199 A C 0.507 178.148 177.584 0.094 0.000 1.091 199 A CA -0.067 51.950 52.037 -0.032 0.000 0.763 199 A CB 0.804 19.704 19.000 -0.165 0.000 1.248 199 A HN 1.264 nan 8.150 nan 0.000 0.442 200 G N 1.525 110.409 108.800 0.140 0.000 2.591 200 G HA2 -0.378 3.584 3.960 0.003 0.000 0.298 200 G HA3 -0.378 3.584 3.960 0.003 0.000 0.298 200 G C 1.306 176.433 174.900 0.380 0.000 1.195 200 G CA 1.005 46.269 45.100 0.272 0.000 0.989 200 G HN 1.152 nan 8.290 nan 0.000 0.551 201 K N 0.034 120.584 120.400 0.249 0.000 2.074 201 K HA -0.186 4.135 4.320 0.003 0.000 0.209 201 K C 2.457 179.154 176.600 0.163 0.000 1.048 201 K CA 2.362 58.764 56.287 0.192 0.000 0.926 201 K CB -0.223 32.332 32.500 0.092 0.000 0.713 201 K HN 0.427 nan 8.250 nan 0.000 0.444 202 E N 0.145 120.422 120.200 0.127 0.000 2.077 202 E HA -0.172 4.180 4.350 0.003 0.000 0.193 202 E C 1.581 178.223 176.600 0.070 0.000 0.989 202 E CA 0.982 57.424 56.400 0.069 0.000 0.800 202 E CB -0.454 29.292 29.700 0.077 0.000 0.746 202 E HN 0.372 nan 8.360 nan 0.000 0.452 203 F N -0.397 119.560 119.950 0.012 0.000 2.069 203 F HA -0.217 4.311 4.527 0.002 0.000 0.298 203 F C 1.814 177.561 175.800 -0.088 0.000 1.113 203 F CA 1.666 59.630 58.000 -0.061 0.000 1.214 203 F CB -0.659 38.192 39.000 -0.248 0.000 0.978 203 F HN 0.043 nan 8.300 nan 0.000 0.474 204 W N 0.031 121.223 121.300 -0.180 0.000 2.358 204 W HA -0.143 4.519 4.660 0.002 0.000 0.303 204 W C 3.120 179.417 176.519 -0.370 0.000 1.208 204 W CA 1.585 58.705 57.345 -0.374 0.000 1.274 204 W CB -1.176 28.202 29.460 -0.136 0.000 1.138 204 W HN 0.086 nan 8.180 nan 0.000 0.515 205 S N -0.510 115.166 115.700 -0.041 0.000 2.355 205 S HA -0.254 4.218 4.470 0.003 0.000 0.222 205 S C 1.573 176.077 174.600 -0.159 0.000 1.031 205 S CA 1.565 59.707 58.200 -0.096 0.000 0.993 205 S CB -0.827 62.336 63.200 -0.061 0.000 0.859 205 S HN 0.418 nan 8.310 nan 0.000 0.453 206 W N 2.130 123.210 121.300 -0.368 0.000 2.318 206 W HA -0.152 4.509 4.660 0.002 0.000 0.313 206 W C 1.961 178.239 176.519 -0.402 0.000 1.221 206 W CA 1.685 58.780 57.345 -0.417 0.000 1.266 206 W CB -0.706 28.429 29.460 -0.542 0.000 1.150 206 W HN 0.298 nan 8.180 nan 0.000 0.496 207 L N 1.036 121.897 121.223 -0.604 0.000 2.013 207 L HA -0.260 4.081 4.340 0.003 0.000 0.212 207 L C 1.060 177.524 176.870 -0.676 0.000 1.073 207 L CA 2.218 56.498 54.840 -0.932 0.000 0.753 207 L CB -0.792 40.640 42.059 -1.044 0.000 0.890 207 L HN 0.063 nan 8.230 nan 0.000 0.432 208 N N 0.927 119.368 118.700 -0.432 0.000 2.714 208 N HA 0.024 4.765 4.740 0.003 0.000 0.298 208 N C -0.272 175.159 175.510 -0.132 0.000 1.298 208 N CA -0.076 52.881 53.050 -0.155 0.000 1.007 208 N CB -0.362 38.158 38.487 0.056 0.000 1.318 208 N HN 0.197 nan 8.380 nan 0.000 0.516 209 N N 0.373 118.930 118.700 -0.238 0.000 2.721 209 N HA -0.206 4.536 4.740 0.003 0.000 0.249 209 N C 0.750 176.193 175.510 -0.112 0.000 1.072 209 N CA 1.265 54.210 53.050 -0.174 0.000 0.710 209 N CB -1.437 36.992 38.487 -0.098 0.000 0.993 209 N HN 0.622 nan 8.380 nan 0.000 0.547 210 G N -0.910 107.815 108.800 -0.124 0.000 2.175 210 G HA2 -0.302 3.660 3.960 0.003 0.000 0.244 210 G HA3 -0.302 3.660 3.960 0.003 0.000 0.244 210 G C -0.275 174.588 174.900 -0.062 0.000 0.982 210 G CA 0.200 45.251 45.100 -0.082 0.000 0.641 210 G HN 0.418 nan 8.290 nan 0.000 0.527 211 E N 0.876 121.038 120.200 -0.063 0.000 1.985 211 E HA 0.437 4.788 4.350 0.003 0.000 0.268 211 E C 1.595 178.088 176.600 -0.178 0.000 1.219 211 E CA 0.463 56.812 56.400 -0.086 0.000 0.942 211 E CB 0.679 30.346 29.700 -0.054 0.000 1.045 211 E HN 0.568 nan 8.360 nan 0.000 0.413 212 A N 4.175 126.917 122.820 -0.129 0.000 2.024 212 A HA -0.190 4.131 4.320 0.003 0.000 0.220 212 A C 1.495 178.969 177.584 -0.184 0.000 1.164 212 A CA 1.160 53.130 52.037 -0.113 0.000 0.643 212 A CB 0.067 19.037 19.000 -0.050 0.000 0.806 212 A HN 0.323 nan 8.150 nan 0.000 0.451 213 E N -0.598 119.379 120.200 -0.372 0.000 2.479 213 E HA 0.013 4.365 4.350 0.003 0.000 0.193 213 E C 1.496 177.475 176.600 -1.034 0.000 1.049 213 E CA 0.568 56.660 56.400 -0.514 0.000 0.870 213 E CB -0.553 28.898 29.700 -0.416 0.000 0.944 213 E HN 0.556 nan 8.360 nan 0.000 0.492 214 T N 2.127 116.135 114.554 -0.910 0.000 2.720 214 T HA -0.246 4.105 4.350 0.003 0.000 0.268 214 T C 1.922 176.363 174.700 -0.431 0.000 1.037 214 T CA 1.896 63.567 62.100 -0.715 0.000 1.144 214 T CB -0.112 68.642 68.868 -0.190 0.000 0.864 214 T HN 0.452 nan 8.240 nan 0.000 0.444 215 Q N 0.486 120.047 119.800 -0.398 0.000 2.152 215 Q HA -0.238 4.103 4.340 0.003 0.000 0.206 215 Q C 1.932 177.650 176.000 -0.469 0.000 0.985 215 Q CA 1.768 57.220 55.803 -0.585 0.000 0.863 215 Q CB -0.601 27.883 28.738 -0.423 0.000 0.904 215 Q HN 0.595 nan 8.270 nan 0.000 0.422 216 H N -0.715 118.198 119.070 -0.261 0.000 2.423 216 H HA -0.087 4.470 4.556 0.002 0.000 0.297 216 H C 1.556 176.924 175.328 0.067 0.000 1.075 216 H CA 1.394 57.383 56.048 -0.098 0.000 1.342 216 H CB -0.103 29.625 29.762 -0.058 0.000 1.395 216 H HN 0.479 nan 8.280 nan 0.000 0.530 217 W N 0.820 122.141 121.300 0.035 0.000 2.388 217 W HA -0.073 4.589 4.660 0.003 0.000 0.294 217 W C 2.439 178.925 176.519 -0.055 0.000 1.212 217 W CA 0.201 57.546 57.345 -0.000 0.000 1.271 217 W CB -1.251 28.216 29.460 0.013 0.000 1.126 217 W HN -0.074 nan 8.180 nan 0.000 0.535 218 V N 0.974 120.923 119.914 0.059 0.000 2.261 218 V HA -0.304 3.817 4.120 0.003 0.000 0.246 218 V C 2.402 178.462 176.094 -0.056 0.000 1.047 218 V CA 1.726 63.970 62.300 -0.094 0.000 1.015 218 V CB -1.230 30.306 31.823 -0.478 0.000 0.642 218 V HN 0.101 nan 8.190 nan 0.000 0.446 219 L N -0.072 121.104 121.223 -0.077 0.000 2.042 219 L HA -0.250 4.091 4.340 0.003 0.000 0.210 219 L C 2.591 179.484 176.870 0.039 0.000 1.076 219 L CA 2.379 57.208 54.840 -0.018 0.000 0.749 219 L CB -0.337 41.703 42.059 -0.033 0.000 0.893 219 L HN 0.508 nan 8.230 nan 0.000 0.432 220 E N -0.635 119.611 120.200 0.076 0.000 2.077 220 E HA -0.184 4.168 4.350 0.003 0.000 0.193 220 E C 2.014 178.647 176.600 0.055 0.000 0.989 220 E CA 1.074 57.521 56.400 0.077 0.000 0.800 220 E CB -0.186 29.580 29.700 0.110 0.000 0.746 220 E HN 0.600 nan 8.360 nan 0.000 0.452 221 G N 1.295 110.128 108.800 0.055 0.000 2.440 221 G HA2 -0.260 3.701 3.960 0.003 0.000 0.218 221 G HA3 -0.260 3.701 3.960 0.003 0.000 0.218 221 G C 1.575 176.510 174.900 0.058 0.000 1.154 221 G CA 0.952 46.077 45.100 0.043 0.000 0.767 221 G HN 0.244 nan 8.290 nan 0.000 0.552 222 I N 0.444 121.056 120.570 0.070 0.000 2.179 222 I HA -0.162 4.010 4.170 0.003 0.000 0.242 222 I C 2.805 178.966 176.117 0.073 0.000 1.088 222 I CA 1.350 62.708 61.300 0.097 0.000 1.357 222 I CB -0.325 37.743 38.000 0.114 0.000 1.051 222 I HN 0.270 nan 8.210 nan 0.000 0.409 223 E N 0.670 120.900 120.200 0.051 0.000 2.038 223 E HA -0.247 4.104 4.350 0.003 0.000 0.195 223 E C 2.355 178.975 176.600 0.033 0.000 1.000 223 E CA 1.231 57.653 56.400 0.036 0.000 0.803 223 E CB -0.139 29.580 29.700 0.032 0.000 0.750 223 E HN 0.413 nan 8.360 nan 0.000 0.448 224 R N 0.400 120.921 120.500 0.034 0.000 2.096 224 R HA -0.177 4.164 4.340 0.003 0.000 0.240 224 R C 2.432 178.752 176.300 0.032 0.000 1.139 224 R CA 1.291 57.407 56.100 0.027 0.000 0.952 224 R CB -0.466 29.847 30.300 0.021 0.000 0.854 224 R HN 0.142 nan 8.270 nan 0.000 0.436 225 A N 0.735 123.585 122.820 0.049 0.000 1.902 225 A HA -0.124 4.198 4.320 0.003 0.000 0.217 225 A C 2.423 180.037 177.584 0.049 0.000 1.181 225 A CA 1.520 53.593 52.037 0.061 0.000 0.623 225 A CB -0.567 18.492 19.000 0.098 0.000 0.818 225 A HN 0.128 nan 8.150 nan 0.000 0.443 226 V N 0.159 120.102 119.914 0.048 0.000 2.295 226 V HA -0.280 3.841 4.120 0.003 0.000 0.246 226 V C 2.539 178.640 176.094 0.011 0.000 1.049 226 V CA 2.422 64.737 62.300 0.026 0.000 1.024 226 V CB -0.673 31.164 31.823 0.024 0.000 0.648 226 V HN 0.681 nan 8.190 nan 0.000 0.447 227 K N -0.107 120.301 120.400 0.013 0.000 2.032 227 K HA -0.283 4.039 4.320 0.003 0.000 0.209 227 K C 2.169 178.772 176.600 0.005 0.000 1.048 227 K CA 2.158 58.449 56.287 0.007 0.000 0.927 227 K CB -0.117 32.388 32.500 0.008 0.000 0.712 227 K HN 0.381 nan 8.250 nan 0.000 0.441 228 E N -0.189 120.017 120.200 0.010 0.000 2.150 228 E HA -0.063 4.288 4.350 0.003 0.000 0.193 228 E C 1.550 178.152 176.600 0.004 0.000 0.985 228 E CA 1.106 57.511 56.400 0.008 0.000 0.814 228 E CB -0.031 29.678 29.700 0.014 0.000 0.752 228 E HN 0.432 nan 8.360 nan 0.000 0.466 229 A N 0.484 123.305 122.820 0.002 0.000 2.067 229 A HA -0.105 4.216 4.320 0.003 0.000 0.219 229 A C 0.512 178.086 177.584 -0.017 0.000 1.158 229 A CA 1.007 53.039 52.037 -0.009 0.000 0.661 229 A CB -0.232 18.758 19.000 -0.017 0.000 0.801 229 A HN 0.288 nan 8.150 nan 0.000 0.452 230 D N -1.228 119.163 120.400 -0.015 0.000 2.927 230 D HA -0.169 4.473 4.640 0.003 0.000 0.236 230 D C 0.408 176.694 176.300 -0.024 0.000 1.163 230 D CA 1.093 55.083 54.000 -0.016 0.000 0.801 230 D CB -1.359 39.434 40.800 -0.012 0.000 0.975 230 D HN 0.785 nan 8.370 nan 0.000 0.413 231 I N -2.037 118.514 120.570 -0.031 0.000 4.227 231 I HA 0.238 4.410 4.170 0.003 0.000 0.334 231 I C 1.894 177.990 176.117 -0.035 0.000 1.341 231 I CA -0.611 60.665 61.300 -0.040 0.000 1.123 231 I CB 0.165 38.129 38.000 -0.060 0.000 1.097 231 I HN -0.035 nan 8.210 nan 0.000 0.399 232 K N 1.424 121.807 120.400 -0.028 0.000 2.283 232 K HA -0.083 4.239 4.320 0.003 0.000 0.202 232 K C 1.780 178.370 176.600 -0.018 0.000 1.048 232 K CA 1.254 57.527 56.287 -0.023 0.000 0.948 232 K CB 0.253 32.742 32.500 -0.018 0.000 0.742 232 K HN 0.328 nan 8.250 nan 0.000 0.458 233 E N 0.556 120.746 120.200 -0.016 0.000 2.079 233 E HA -0.112 4.240 4.350 0.003 0.000 0.191 233 E C 1.720 178.313 176.600 -0.011 0.000 0.961 233 E CA 1.063 57.456 56.400 -0.011 0.000 0.823 233 E CB -0.043 29.651 29.700 -0.009 0.000 0.789 233 E HN 0.414 nan 8.360 nan 0.000 0.459 234 K N 0.905 121.296 120.400 -0.015 0.000 2.283 234 K HA 0.015 4.337 4.320 0.003 0.000 0.202 234 K C 1.496 178.087 176.600 -0.016 0.000 1.048 234 K CA 1.205 57.483 56.287 -0.014 0.000 0.948 234 K CB -0.204 32.285 32.500 -0.018 0.000 0.742 234 K HN 0.000 nan 8.250 nan 0.000 0.458 235 N N 0.984 119.670 118.700 -0.022 0.000 2.396 235 N HA -0.060 4.682 4.740 0.003 0.000 0.180 235 N C 1.214 176.718 175.510 -0.011 0.000 1.028 235 N CA 0.594 53.629 53.050 -0.025 0.000 0.893 235 N CB 0.090 38.554 38.487 -0.039 0.000 0.967 235 N HN 0.317 nan 8.380 nan 0.000 0.440 236 K N 0.846 121.242 120.400 -0.006 0.000 2.002 236 K HA -0.158 4.163 4.320 0.003 0.000 0.209 236 K C 1.362 177.969 176.600 0.012 0.000 1.048 236 K CA 1.358 57.646 56.287 0.003 0.000 0.930 236 K CB -0.140 32.362 32.500 0.002 0.000 0.714 236 K HN 0.081 nan 8.250 nan 0.000 0.438 237 D N 0.446 120.853 120.400 0.011 0.000 2.144 237 D HA -0.114 4.528 4.640 0.003 0.000 0.200 237 D C 1.749 178.066 176.300 0.030 0.000 0.978 237 D CA 0.538 54.550 54.000 0.019 0.000 0.833 237 D CB 0.122 40.930 40.800 0.014 0.000 0.961 237 D HN -0.085 nan 8.370 nan 0.000 0.470 238 L N 0.515 121.750 121.223 0.021 0.000 2.012 238 L HA -0.109 4.233 4.340 0.003 0.000 0.210 238 L C 2.202 179.112 176.870 0.067 0.000 1.073 238 L CA 1.378 56.237 54.840 0.031 0.000 0.748 238 L CB -0.713 41.346 42.059 0.000 0.000 0.891 238 L HN 0.255 nan 8.230 nan 0.000 0.431 239 I N -1.115 119.482 120.570 0.045 0.000 2.315 239 I HA -0.279 3.893 4.170 0.003 0.000 0.248 239 I C 2.461 178.652 176.117 0.123 0.000 1.117 239 I CA 1.008 62.351 61.300 0.071 0.000 1.404 239 I CB -0.183 37.828 38.000 0.020 0.000 1.071 239 I HN 0.332 nan 8.210 nan 0.000 0.419 240 E N 1.516 121.764 120.200 0.080 0.000 2.058 240 E HA -0.252 4.100 4.350 0.003 0.000 0.194 240 E C 2.116 178.772 176.600 0.093 0.000 0.997 240 E CA 1.473 57.918 56.400 0.075 0.000 0.801 240 E CB 0.127 29.855 29.700 0.047 0.000 0.746 240 E HN 0.297 nan 8.360 nan 0.000 0.450 241 K N -0.399 120.058 120.400 0.096 0.000 2.211 241 K HA -0.139 4.183 4.320 0.003 0.000 0.203 241 K C 2.051 178.732 176.600 0.134 0.000 1.050 241 K CA 0.878 57.221 56.287 0.094 0.000 0.945 241 K CB -0.262 32.279 32.500 0.069 0.000 0.732 241 K HN 0.209 nan 8.250 nan 0.000 0.451 242 F N 2.795 122.769 119.950 0.040 0.000 2.102 242 F HA -0.206 4.322 4.527 0.003 0.000 0.298 242 F C 2.508 178.373 175.800 0.108 0.000 1.105 242 F CA 1.572 59.614 58.000 0.069 0.000 1.239 242 F CB -0.028 38.996 39.000 0.041 0.000 0.991 242 F HN -0.119 nan 8.300 nan 0.000 0.474 243 K N 0.548 121.073 120.400 0.208 0.000 2.032 243 K HA -0.238 4.084 4.320 0.003 0.000 0.209 243 K C 1.919 178.529 176.600 0.016 0.000 1.048 243 K CA 2.131 58.473 56.287 0.091 0.000 0.927 243 K CB -0.348 32.200 32.500 0.081 0.000 0.712 243 K HN 0.386 nan 8.250 nan 0.000 0.441 244 E N -0.294 119.929 120.200 0.038 0.000 2.085 244 E HA -0.262 4.090 4.350 0.003 0.000 0.194 244 E C 2.199 178.799 176.600 0.000 0.000 0.994 244 E CA 1.397 57.812 56.400 0.023 0.000 0.801 244 E CB -0.398 29.325 29.700 0.039 0.000 0.743 244 E HN 0.487 nan 8.360 nan 0.000 0.453 245 H N 0.960 119.969 119.070 -0.102 0.000 2.319 245 H HA -0.119 4.438 4.556 0.002 0.000 0.299 245 H C 2.062 177.287 175.328 -0.171 0.000 1.092 245 H CA 1.703 57.659 56.048 -0.154 0.000 1.302 245 H CB 0.025 29.649 29.762 -0.230 0.000 1.373 245 H HN 0.025 nan 8.280 nan 0.000 0.497 246 V N 1.441 121.161 119.914 -0.323 0.000 2.358 246 V HA -0.205 3.917 4.120 0.003 0.000 0.246 246 V C 3.159 179.211 176.094 -0.070 0.000 1.047 246 V CA 1.487 63.623 62.300 -0.272 0.000 1.035 246 V CB -1.209 30.530 31.823 -0.140 0.000 0.658 246 V HN 0.604 nan 8.190 nan 0.000 0.452 247 A N 0.008 122.814 122.820 -0.024 0.000 1.902 247 A HA -0.248 4.073 4.320 0.003 0.000 0.217 247 A C 2.213 179.886 177.584 0.148 0.000 1.181 247 A CA 1.922 54.024 52.037 0.108 0.000 0.623 247 A CB -0.488 18.527 19.000 0.025 0.000 0.818 247 A HN 0.559 nan 8.150 nan 0.000 0.443 248 K N 0.042 120.438 120.400 -0.007 0.000 2.360 248 K HA -0.140 4.182 4.320 0.003 0.000 0.201 248 K C 1.700 178.223 176.600 -0.129 0.000 1.046 248 K CA 1.353 57.610 56.287 -0.051 0.000 0.940 248 K CB -0.115 32.331 32.500 -0.090 0.000 0.748 248 K HN 0.494 nan 8.250 nan 0.000 0.465 249 K N -0.379 119.875 120.400 -0.244 0.000 2.211 249 K HA -0.119 4.203 4.320 0.003 0.000 0.203 249 K C 1.109 177.372 176.600 -0.561 0.000 1.050 249 K CA 1.254 57.247 56.287 -0.490 0.000 0.945 249 K CB 0.092 32.117 32.500 -0.791 0.000 0.732 249 K HN 0.288 nan 8.250 nan 0.000 0.451 250 Y N -0.435 119.886 120.300 0.034 0.000 2.444 250 Y HA 0.162 4.714 4.550 0.003 0.000 0.252 250 Y C 1.489 177.374 175.900 -0.025 0.000 1.091 250 Y CA -0.415 57.706 58.100 0.035 0.000 1.276 250 Y CB -0.049 38.512 38.460 0.168 0.000 1.170 250 Y HN 0.053 nan 8.280 nan 0.000 0.517 251 N N 1.035 119.836 118.700 0.168 0.000 2.036 251 N HA -0.205 4.537 4.740 0.003 0.000 0.195 251 N C 1.468 176.970 175.510 -0.013 0.000 1.037 251 N CA 1.740 54.842 53.050 0.086 0.000 0.855 251 N CB -0.074 38.472 38.487 0.098 0.000 1.033 251 N HN 0.435 nan 8.380 nan 0.000 0.423 252 E N 0.560 120.751 120.200 -0.016 0.000 2.110 252 E HA -0.210 4.142 4.350 0.003 0.000 0.193 252 E C 1.864 178.433 176.600 -0.052 0.000 0.988 252 E CA 1.031 57.410 56.400 -0.035 0.000 0.804 252 E CB -0.031 29.648 29.700 -0.034 0.000 0.745 252 E HN 0.418 nan 8.360 nan 0.000 0.458 253 Q N -0.146 119.625 119.800 -0.049 0.000 2.245 253 Q HA -0.076 4.266 4.340 0.003 0.000 0.201 253 Q C 2.148 178.088 176.000 -0.100 0.000 0.955 253 Q CA 1.176 56.945 55.803 -0.056 0.000 0.870 253 Q CB 0.352 29.073 28.738 -0.027 0.000 0.945 253 Q HN 0.315 nan 8.270 nan 0.000 0.461 254 V N -3.887 115.929 119.914 -0.164 0.000 3.612 254 V HA 0.280 4.402 4.120 0.003 0.000 0.268 254 V C 0.294 176.173 176.094 -0.358 0.000 1.365 254 V CA -0.362 61.761 62.300 -0.294 0.000 1.044 254 V CB 0.122 31.671 31.823 -0.458 0.000 0.820 254 V HN 0.036 nan 8.190 nan 0.000 0.444 255 L N 2.953 124.015 121.223 -0.269 0.000 2.380 255 L HA 0.408 4.750 4.340 0.003 0.000 0.273 255 L C 0.265 177.030 176.870 -0.175 0.000 1.138 255 L CA 0.654 55.356 54.840 -0.230 0.000 0.832 255 L CB 0.430 42.421 42.059 -0.114 0.000 1.124 255 L HN 0.418 nan 8.230 nan 0.000 0.454 256 N N 1.634 120.226 118.700 -0.179 0.000 2.493 256 N HA 0.395 5.137 4.740 0.003 0.000 0.275 256 N C 0.913 176.375 175.510 -0.079 0.000 1.186 256 N CA 0.087 53.061 53.050 -0.127 0.000 0.978 256 N CB 0.955 39.357 38.487 -0.142 0.000 1.184 256 N HN 0.741 nan 8.380 nan 0.000 0.487 257 A N 0.888 123.673 122.820 -0.058 0.000 1.948 257 A HA -0.240 4.081 4.320 0.003 0.000 0.220 257 A C 1.393 178.964 177.584 -0.022 0.000 1.177 257 A CA 2.070 54.086 52.037 -0.034 0.000 0.636 257 A CB -0.668 18.315 19.000 -0.027 0.000 0.815 257 A HN 0.897 nan 8.150 nan 0.000 0.449 258 D N -1.950 118.435 120.400 -0.025 0.000 2.352 258 D HA 0.254 4.896 4.640 0.003 0.000 0.232 258 D C 1.167 177.472 176.300 0.010 0.000 1.055 258 D CA 0.983 54.980 54.000 -0.005 0.000 0.891 258 D CB -0.785 40.014 40.800 -0.002 0.000 0.897 258 D HN 0.874 nan 8.370 nan 0.000 0.529 259 G N -0.044 108.756 108.800 -0.001 0.000 2.179 259 G HA2 -0.296 3.665 3.960 0.003 0.000 0.260 259 G HA3 -0.296 3.665 3.960 0.003 0.000 0.260 259 G C 0.558 175.482 174.900 0.039 0.000 0.977 259 G CA 0.701 45.821 45.100 0.033 0.000 0.641 259 G HN 0.808 nan 8.290 nan 0.000 0.533 260 T N -1.411 113.122 114.554 -0.036 0.000 2.788 260 T HA 0.767 5.118 4.350 0.003 0.000 0.287 260 T C 0.421 174.910 174.700 -0.352 0.000 1.007 260 T CA 0.552 62.564 62.100 -0.148 0.000 1.005 260 T CB 2.054 70.816 68.868 -0.176 0.000 1.012 260 T HN 1.753 nan 8.240 nan 0.000 0.530 261 A N 0.663 123.063 122.820 -0.701 0.000 2.356 261 A HA 0.552 4.874 4.320 0.003 0.000 0.323 261 A C -0.147 176.808 177.584 -1.049 0.000 1.119 261 A CA -1.026 50.452 52.037 -0.932 0.000 0.790 261 A CB 1.001 19.283 19.000 -1.197 0.000 1.273 261 A HN 0.847 nan 8.150 nan 0.000 0.452 262 Q N 1.528 120.918 119.800 -0.682 0.000 2.389 262 Q HA 0.102 4.443 4.340 0.003 0.000 0.244 262 Q C -0.258 175.546 176.000 -0.326 0.000 1.056 262 Q CA -0.021 55.508 55.803 -0.457 0.000 0.908 262 Q CB 0.500 29.093 28.738 -0.242 0.000 1.273 262 Q HN 0.878 nan 8.270 nan 0.000 0.471 263 W N 1.037 122.247 121.300 -0.150 0.000 2.374 263 W HA -0.162 4.499 4.660 0.003 0.000 0.288 263 W C 1.868 178.222 176.519 -0.274 0.000 1.218 263 W CA 0.236 57.446 57.345 -0.225 0.000 1.245 263 W CB 0.078 29.394 29.460 -0.239 0.000 1.126 263 W HN 0.753 nan 8.180 nan 0.000 0.545 264 H N 0.521 119.645 119.070 0.090 0.000 2.423 264 H HA -0.068 4.490 4.556 0.003 0.000 0.297 264 H C 2.012 177.329 175.328 -0.018 0.000 1.075 264 H CA 1.080 57.142 56.048 0.024 0.000 1.342 264 H CB 0.009 29.781 29.762 0.016 0.000 1.395 264 H HN 0.113 nan 8.280 nan 0.000 0.530 265 K N 0.758 121.183 120.400 0.043 0.000 2.097 265 K HA -0.086 4.236 4.320 0.003 0.000 0.205 265 K C 2.303 178.890 176.600 -0.022 0.000 1.050 265 K CA 0.287 56.567 56.287 -0.011 0.000 0.938 265 K CB -0.625 31.838 32.500 -0.062 0.000 0.718 265 K HN 0.142 nan 8.250 nan 0.000 0.442 266 L N 1.549 122.749 121.223 -0.040 0.000 2.017 266 L HA -0.146 4.196 4.340 0.003 0.000 0.208 266 L C 2.244 179.085 176.870 -0.049 0.000 1.073 266 L CA 1.292 56.114 54.840 -0.029 0.000 0.745 266 L CB -0.780 41.279 42.059 -0.001 0.000 0.894 266 L HN 0.066 nan 8.230 nan 0.000 0.432 267 L N -0.055 121.106 121.223 -0.104 0.000 2.012 267 L HA -0.249 4.092 4.340 0.003 0.000 0.210 267 L C 2.510 179.320 176.870 -0.101 0.000 1.073 267 L CA 2.347 57.071 54.840 -0.194 0.000 0.748 267 L CB -0.999 40.888 42.059 -0.287 0.000 0.891 267 L HN 0.583 nan 8.230 nan 0.000 0.431 268 E N -0.803 119.374 120.200 -0.038 0.000 2.058 268 E HA -0.294 4.057 4.350 0.003 0.000 0.194 268 E C 2.173 178.773 176.600 0.000 0.000 0.997 268 E CA 2.033 58.429 56.400 -0.005 0.000 0.801 268 E CB -0.240 29.469 29.700 0.013 0.000 0.746 268 E HN 0.594 nan 8.360 nan 0.000 0.450 269 M N 0.092 119.699 119.600 0.012 0.000 2.108 269 M HA -0.180 4.302 4.480 0.003 0.000 0.261 269 M C 2.335 178.661 176.300 0.042 0.000 1.066 269 M CA 1.443 56.766 55.300 0.038 0.000 1.107 269 M CB -0.190 32.467 32.600 0.095 0.000 1.356 269 M HN 0.234 nan 8.290 nan 0.000 0.406 270 I N -0.293 120.294 120.570 0.028 0.000 2.406 270 I HA -0.201 3.970 4.170 0.003 0.000 0.249 270 I C 1.277 177.397 176.117 0.005 0.000 1.122 270 I CA 0.894 62.210 61.300 0.026 0.000 1.431 270 I CB -0.265 37.730 38.000 -0.007 0.000 1.087 270 I HN 0.268 nan 8.210 nan 0.000 0.424 271 N N 0.808 119.497 118.700 -0.018 0.000 2.322 271 N HA 0.019 4.761 4.740 0.003 0.000 0.194 271 N C -0.123 175.397 175.510 0.017 0.000 1.126 271 N CA 0.165 53.213 53.050 -0.003 0.000 0.845 271 N CB 0.205 38.681 38.487 -0.019 0.000 0.976 271 N HN 0.571 nan 8.380 nan 0.000 0.475 272 E N 0.000 120.209 120.200 0.015 0.000 2.725 272 E HA 0.000 4.352 4.350 0.003 0.000 0.291 272 E CA 0.000 56.411 56.400 0.018 0.000 0.976 272 E CB 0.000 29.710 29.700 0.017 0.000 0.812 272 E HN 0.000 nan 8.360 nan 0.000 0.440