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 2nn1_1_B DATA FIRST_RESID 4 DATA SEQUENCE DWGYDDKNGP EQWSKLYPIA NGNNQSPVDI KTSETKHDTS LKPISVSYNP DATA SEQUENCE ATAKEIINVG HSFHVNFEDN DNRSVLKGGP FSDSYRLFQF HFHWGSTNEH DATA SEQUENCE GSEHTVDGVK YSAELHVAHW NSAKYSSLAE AASKADGLAV IGVLMKVGEA DATA SEQUENCE NPKLQKVLDA LQAIKTKGKR APFTNFDPST LLPSSLDFWT YPGSLTHPPL DATA SEQUENCE YESVTWIICK ESISVSSEQL AQFRSLLSNV EGDNAVPMQH NNRPTQPLKG DATA SEQUENCE RTVRASF 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.429 176.300 0.215 0.000 2.045 4 D CA 0.000 54.065 54.000 0.108 0.000 0.868 4 D CB 0.000 40.809 40.800 0.015 0.000 0.688 5 W N 2.619 123.914 121.300 -0.009 0.000 3.083 5 W HA 0.824 5.485 4.660 0.002 0.000 0.333 5 W C -0.784 175.689 176.519 -0.076 0.000 1.217 5 W CA -0.732 56.590 57.345 -0.037 0.000 1.170 5 W CB 0.941 30.209 29.460 -0.321 0.000 1.437 5 W HN 0.697 nan 8.180 nan 0.000 0.557 6 G N 0.334 109.269 108.800 0.226 0.000 2.677 6 G HA2 0.435 4.395 3.960 0.001 0.000 0.283 6 G HA3 0.435 4.395 3.960 0.001 0.000 0.283 6 G C -1.955 172.995 174.900 0.084 0.000 1.221 6 G CA -0.506 44.568 45.100 -0.044 0.000 0.851 6 G HN 0.449 nan 8.290 nan 0.000 0.504 7 Y N 0.668 121.116 120.300 0.247 0.000 2.527 7 Y HA 0.320 4.870 4.550 0.000 0.000 0.247 7 Y C 0.755 176.800 175.900 0.242 0.000 1.138 7 Y CA -0.574 57.681 58.100 0.257 0.000 1.228 7 Y CB 0.805 39.386 38.460 0.202 0.000 1.252 7 Y HN 0.228 nan 8.280 nan 0.000 0.531 8 D N 0.297 120.850 120.400 0.255 0.000 2.447 8 D HA -0.013 4.627 4.640 0.001 0.000 0.265 8 D C 0.481 176.865 176.300 0.140 0.000 1.250 8 D CA 0.144 54.268 54.000 0.207 0.000 1.046 8 D CB 0.770 41.650 40.800 0.133 0.000 1.095 8 D HN 0.062 nan 8.370 nan 0.000 0.555 9 D N -0.120 120.343 120.400 0.104 0.000 2.117 9 D HA -0.149 4.492 4.640 0.001 0.000 0.197 9 D C 1.925 178.257 176.300 0.052 0.000 0.987 9 D CA 1.335 55.373 54.000 0.062 0.000 0.829 9 D CB -0.088 40.742 40.800 0.051 0.000 0.961 9 D HN 0.489 nan 8.370 nan 0.000 0.460 10 K N 0.722 121.160 120.400 0.063 0.000 2.148 10 K HA -0.075 4.246 4.320 0.001 0.000 0.204 10 K C 1.004 177.657 176.600 0.087 0.000 1.050 10 K CA 1.426 57.750 56.287 0.062 0.000 0.942 10 K CB -0.318 32.215 32.500 0.055 0.000 0.724 10 K HN 0.303 nan 8.250 nan 0.000 0.446 11 N N -0.225 118.544 118.700 0.115 0.000 2.241 11 N HA 0.134 4.874 4.740 0.001 0.000 0.238 11 N C 0.288 175.962 175.510 0.274 0.000 1.244 11 N CA -0.633 52.534 53.050 0.196 0.000 0.880 11 N CB 0.926 39.519 38.487 0.176 0.000 1.179 11 N HN 0.144 nan 8.380 nan 0.000 0.513 12 G N 1.738 110.596 108.800 0.097 0.000 2.621 12 G HA2 0.204 4.165 3.960 0.001 0.000 0.271 12 G HA3 0.204 4.165 3.960 0.001 0.000 0.271 12 G C -1.456 172.999 174.900 -0.741 0.000 1.236 12 G CA -1.004 44.032 45.100 -0.107 0.000 0.958 12 G HN -0.121 nan 8.290 nan 0.000 0.512 13 P HA -0.149 nan 4.420 nan 0.000 0.217 13 P C 1.630 178.447 177.300 -0.805 0.000 1.151 13 P CA 1.184 63.188 63.100 -1.826 0.000 0.849 13 P CB 0.241 31.273 31.700 -1.113 0.000 0.787 14 E N -0.690 119.249 120.200 -0.436 0.000 2.265 14 E HA -0.183 4.168 4.350 0.001 0.000 0.196 14 E C 1.426 177.960 176.600 -0.111 0.000 0.996 14 E CA 1.194 57.470 56.400 -0.207 0.000 0.832 14 E CB -0.375 29.247 29.700 -0.129 0.000 0.756 14 E HN 0.541 nan 8.360 nan 0.000 0.491 15 Q N -2.024 117.722 119.800 -0.090 0.000 2.139 15 Q HA 0.085 4.425 4.340 0.001 0.000 0.219 15 Q C 1.020 177.147 176.000 0.212 0.000 0.805 15 Q CA -0.214 55.621 55.803 0.052 0.000 1.024 15 Q CB -0.599 28.176 28.738 0.061 0.000 1.163 15 Q HN -0.003 nan 8.270 nan 0.000 0.485 16 W N 1.722 123.051 121.300 0.048 0.000 2.374 16 W HA -0.086 4.575 4.660 0.001 0.000 0.288 16 W C 2.037 178.631 176.519 0.125 0.000 1.218 16 W CA 1.383 58.781 57.345 0.088 0.000 1.245 16 W CB -0.959 28.481 29.460 -0.034 0.000 1.126 16 W HN 0.511 nan 8.180 nan 0.000 0.545 17 S N 0.051 115.920 115.700 0.282 0.000 2.440 17 S HA -0.205 4.265 4.470 0.001 0.000 0.238 17 S C 1.665 176.333 174.600 0.113 0.000 1.010 17 S CA 1.303 59.607 58.200 0.173 0.000 0.972 17 S CB -0.446 62.818 63.200 0.106 0.000 0.774 17 S HN 0.320 nan 8.310 nan 0.000 0.501 18 K N 0.952 121.420 120.400 0.113 0.000 2.026 18 K HA 0.084 4.404 4.320 0.001 0.000 0.208 18 K C 1.960 178.549 176.600 -0.018 0.000 1.048 18 K CA 1.601 57.919 56.287 0.051 0.000 0.929 18 K CB -0.343 32.194 32.500 0.062 0.000 0.713 18 K HN 0.394 nan 8.250 nan 0.000 0.439 19 L N -0.793 120.399 121.223 -0.051 0.000 2.463 19 L HA 0.046 4.387 4.340 0.001 0.000 0.219 19 L C 0.034 176.497 176.870 -0.678 0.000 1.088 19 L CA 0.188 54.812 54.840 -0.360 0.000 0.849 19 L CB 0.356 42.147 42.059 -0.447 0.000 1.012 19 L HN 0.114 nan 8.230 nan 0.000 0.468 20 Y N -1.366 118.916 120.300 -0.030 0.000 2.705 20 Y HA 0.313 4.863 4.550 -0.000 0.000 0.355 20 Y C -1.869 174.019 175.900 -0.021 0.000 1.039 20 Y CA -2.205 55.852 58.100 -0.071 0.000 1.233 20 Y CB 0.371 38.724 38.460 -0.179 0.000 1.103 20 Y HN -0.130 nan 8.280 nan 0.000 0.624 21 P HA -0.238 nan 4.420 nan 0.000 0.218 21 P C 1.745 179.089 177.300 0.074 0.000 1.146 21 P CA 1.289 64.425 63.100 0.060 0.000 0.820 21 P CB 0.344 32.061 31.700 0.029 0.000 0.778 22 I N -0.546 120.073 120.570 0.082 0.000 2.850 22 I HA -0.154 4.016 4.170 0.001 0.000 0.266 22 I C 1.856 178.019 176.117 0.077 0.000 1.257 22 I CA 0.541 61.886 61.300 0.075 0.000 1.465 22 I CB -0.977 37.068 38.000 0.075 0.000 1.091 22 I HN -0.153 nan 8.210 nan 0.000 0.467 23 A N -0.041 122.838 122.820 0.098 0.000 2.024 23 A HA -0.215 4.106 4.320 0.001 0.000 0.220 23 A C 1.883 179.519 177.584 0.086 0.000 1.164 23 A CA 1.994 54.101 52.037 0.116 0.000 0.643 23 A CB -1.000 18.114 19.000 0.190 0.000 0.806 23 A HN 0.658 nan 8.150 nan 0.000 0.451 24 N N -0.536 118.206 118.700 0.071 0.000 2.279 24 N HA 0.272 5.013 4.740 0.001 0.000 0.226 24 N C 0.801 176.339 175.510 0.047 0.000 1.126 24 N CA -0.044 53.036 53.050 0.050 0.000 0.846 24 N CB 0.436 38.948 38.487 0.042 0.000 1.050 24 N HN 0.451 nan 8.380 nan 0.000 0.502 25 G N 0.201 109.035 108.800 0.057 0.000 2.631 25 G HA2 -0.048 3.913 3.960 0.001 0.000 0.271 25 G HA3 -0.048 3.913 3.960 0.001 0.000 0.271 25 G C 0.717 175.651 174.900 0.057 0.000 1.302 25 G CA -0.346 44.789 45.100 0.058 0.000 1.002 25 G HN 0.233 nan 8.290 nan 0.000 0.519 26 N N 0.052 118.788 118.700 0.060 0.000 2.336 26 N HA -0.003 4.737 4.740 0.001 0.000 0.189 26 N C 0.232 175.792 175.510 0.083 0.000 1.113 26 N CA 0.183 53.269 53.050 0.060 0.000 0.858 26 N CB 0.427 38.946 38.487 0.053 0.000 0.970 26 N HN 0.393 nan 8.380 nan 0.000 0.471 27 N N 1.064 119.825 118.700 0.102 0.000 2.571 27 N HA 0.095 4.836 4.740 0.001 0.000 0.298 27 N C -0.558 175.053 175.510 0.169 0.000 1.671 27 N CA -0.116 53.022 53.050 0.146 0.000 0.900 27 N CB 1.028 39.599 38.487 0.140 0.000 1.365 27 N HN 0.057 nan 8.380 nan 0.000 0.493 28 Q N 0.562 120.443 119.800 0.135 0.000 2.299 28 Q HA 0.403 4.743 4.340 0.001 0.000 0.246 28 Q C -0.067 176.016 176.000 0.139 0.000 0.935 28 Q CA 0.171 56.049 55.803 0.125 0.000 0.887 28 Q CB 1.778 30.563 28.738 0.078 0.000 1.223 28 Q HN 0.078 nan 8.270 nan 0.000 0.439 29 S N 2.106 117.880 115.700 0.123 0.000 2.599 29 S HA 0.663 5.133 4.470 0.001 0.000 0.294 29 S C -2.354 172.189 174.600 -0.095 0.000 1.094 29 S CA -1.134 57.077 58.200 0.018 0.000 0.931 29 S CB 2.091 65.332 63.200 0.067 0.000 1.093 29 S HN 0.449 nan 8.310 nan 0.000 0.488 30 P HA 0.493 nan 4.420 nan 0.000 0.293 30 P C -0.950 176.090 177.300 -0.434 0.000 1.304 30 P CA -0.412 62.264 63.100 -0.707 0.000 0.767 30 P CB 0.550 31.613 31.700 -1.062 0.000 1.247 31 V N -4.353 115.268 119.914 -0.489 0.000 3.130 31 V HA 0.577 4.697 4.120 0.001 0.000 0.310 31 V C -0.914 175.023 176.094 -0.261 0.000 1.158 31 V CA -1.079 61.018 62.300 -0.338 0.000 1.029 31 V CB 1.502 33.041 31.823 -0.473 0.000 1.057 31 V HN 0.463 nan 8.190 nan 0.000 0.436 32 D N 0.688 120.959 120.400 -0.215 0.000 2.255 32 D HA 0.506 5.146 4.640 0.001 0.000 0.249 32 D C -0.503 175.656 176.300 -0.236 0.000 1.078 32 D CA -0.298 53.599 54.000 -0.171 0.000 0.896 32 D CB 1.199 41.923 40.800 -0.127 0.000 1.194 32 D HN 0.676 nan 8.370 nan 0.000 0.429 33 I N 3.973 124.381 120.570 -0.270 0.000 2.306 33 I HA 0.182 4.352 4.170 0.001 0.000 0.288 33 I C 0.202 176.111 176.117 -0.347 0.000 1.036 33 I CA -0.788 60.263 61.300 -0.415 0.000 1.221 33 I CB 0.929 38.496 38.000 -0.721 0.000 1.385 33 I HN 0.124 nan 8.210 nan 0.000 0.472 34 K N 5.270 125.515 120.400 -0.259 0.000 2.250 34 K HA 0.148 4.469 4.320 0.001 0.000 0.285 34 K C 1.355 177.857 176.600 -0.164 0.000 1.097 34 K CA -0.056 56.131 56.287 -0.167 0.000 0.913 34 K CB 1.217 33.647 32.500 -0.116 0.000 1.179 34 K HN 0.714 nan 8.250 nan 0.000 0.462 35 T N -1.388 113.089 114.554 -0.128 0.000 2.737 35 T HA -0.215 4.135 4.350 0.001 0.000 0.269 35 T C 1.817 176.516 174.700 -0.001 0.000 1.040 35 T CA 1.946 64.026 62.100 -0.033 0.000 1.142 35 T CB -0.092 68.833 68.868 0.095 0.000 0.861 35 T HN 0.432 nan 8.240 nan 0.000 0.456 36 S N 1.248 116.941 115.700 -0.012 0.000 2.474 36 S HA -0.027 4.443 4.470 0.001 0.000 0.235 36 S C 1.661 176.249 174.600 -0.019 0.000 0.997 36 S CA 0.535 58.732 58.200 -0.006 0.000 0.949 36 S CB -0.237 62.959 63.200 -0.007 0.000 0.766 36 S HN 0.513 nan 8.310 nan 0.000 0.517 37 E N 1.859 122.035 120.200 -0.041 0.000 2.498 37 E HA 0.122 4.472 4.350 0.001 0.000 0.203 37 E C 0.625 177.199 176.600 -0.044 0.000 1.013 37 E CA 0.381 56.755 56.400 -0.044 0.000 0.927 37 E CB 0.340 30.005 29.700 -0.058 0.000 1.012 37 E HN 0.789 nan 8.360 nan 0.000 0.482 38 T N 0.168 114.695 114.554 -0.044 0.000 2.898 38 T HA 0.316 4.667 4.350 0.001 0.000 0.301 38 T C 0.332 175.027 174.700 -0.008 0.000 1.049 38 T CA -0.497 61.589 62.100 -0.024 0.000 1.095 38 T CB 1.423 70.303 68.868 0.020 0.000 0.976 38 T HN -0.308 nan 8.240 nan 0.000 0.539 39 K N 1.763 122.160 120.400 -0.005 0.000 2.323 39 K HA 0.226 4.546 4.320 0.001 0.000 0.259 39 K C -0.337 176.246 176.600 -0.028 0.000 0.947 39 K CA -0.630 55.652 56.287 -0.008 0.000 0.819 39 K CB 1.410 33.905 32.500 -0.009 0.000 1.109 39 K HN 0.857 nan 8.250 nan 0.000 0.429 40 H N 2.577 121.587 119.070 -0.101 0.000 2.767 40 H HA 0.082 4.639 4.556 0.001 0.000 0.316 40 H C -1.074 174.198 175.328 -0.093 0.000 1.059 40 H CA 0.411 56.377 56.048 -0.136 0.000 1.461 40 H CB 0.795 30.470 29.762 -0.144 0.000 1.475 40 H HN 0.453 nan 8.280 nan 0.000 0.531 41 D N 3.987 123.988 120.400 -0.664 0.000 2.381 41 D HA 0.017 4.657 4.640 0.001 0.000 0.235 41 D C 1.208 177.170 176.300 -0.563 0.000 1.068 41 D CA -0.384 53.356 54.000 -0.432 0.000 0.832 41 D CB 1.408 42.060 40.800 -0.246 0.000 1.101 41 D HN 0.730 nan 8.370 nan 0.000 0.515 42 T N -0.174 114.199 114.554 -0.301 0.000 3.007 42 T HA -0.141 4.209 4.350 0.001 0.000 0.270 42 T C 1.562 176.207 174.700 -0.090 0.000 1.107 42 T CA 1.140 63.167 62.100 -0.122 0.000 1.118 42 T CB -0.141 68.739 68.868 0.021 0.000 0.889 42 T HN 0.252 nan 8.240 nan 0.000 0.506 43 S N 0.575 116.214 115.700 -0.101 0.000 2.603 43 S HA 0.264 4.735 4.470 0.001 0.000 0.220 43 S C 0.618 175.184 174.600 -0.057 0.000 0.967 43 S CA -0.535 57.630 58.200 -0.059 0.000 0.920 43 S CB -0.741 62.430 63.200 -0.047 0.000 0.773 43 S HN 0.542 nan 8.310 nan 0.000 0.529 44 L N 2.576 123.744 121.223 -0.093 0.000 2.325 44 L HA 0.327 4.667 4.340 0.001 0.000 0.284 44 L C 0.398 177.282 176.870 0.024 0.000 1.089 44 L CA -0.288 54.532 54.840 -0.034 0.000 0.836 44 L CB 0.604 42.598 42.059 -0.108 0.000 1.184 44 L HN 0.134 nan 8.230 nan 0.000 0.444 45 K N 4.345 124.783 120.400 0.062 0.000 2.107 45 K HA 0.360 4.680 4.320 0.001 0.000 0.251 45 K C -2.273 174.414 176.600 0.145 0.000 1.012 45 K CA -1.674 54.654 56.287 0.069 0.000 0.920 45 K CB 0.470 32.993 32.500 0.038 0.000 1.033 45 K HN 0.229 nan 8.250 nan 0.000 0.478 46 P HA 0.012 nan 4.420 nan 0.000 0.269 46 P C -0.499 176.846 177.300 0.076 0.000 1.215 46 P CA -0.099 63.084 63.100 0.138 0.000 0.780 46 P CB 0.408 32.146 31.700 0.064 0.000 0.898 47 I N 1.422 122.016 120.570 0.041 0.000 2.529 47 I HA 0.109 4.279 4.170 0.001 0.000 0.284 47 I C 0.777 176.838 176.117 -0.093 0.000 1.082 47 I CA 0.566 61.797 61.300 -0.116 0.000 1.406 47 I CB 0.336 38.188 38.000 -0.248 0.000 1.405 47 I HN 0.250 nan 8.210 nan 0.000 0.548 48 S N 6.591 122.224 115.700 -0.111 0.000 2.596 48 S HA 0.598 5.068 4.470 0.001 0.000 0.318 48 S C -0.736 173.745 174.600 -0.199 0.000 1.097 48 S CA -0.599 57.525 58.200 -0.126 0.000 1.080 48 S CB 0.685 63.833 63.200 -0.086 0.000 0.991 48 S HN 0.390 nan 8.310 nan 0.000 0.471 49 V N 3.257 123.000 119.914 -0.285 0.000 2.409 49 V HA 0.878 4.998 4.120 0.001 0.000 0.291 49 V C -0.245 175.516 176.094 -0.555 0.000 1.020 49 V CA -0.673 61.310 62.300 -0.529 0.000 0.848 49 V CB 1.138 32.526 31.823 -0.726 0.000 0.990 49 V HN 0.863 nan 8.190 nan 0.000 0.430 50 S N 4.640 120.051 115.700 -0.482 0.000 2.399 50 S HA 0.657 5.127 4.470 0.001 0.000 0.215 50 S C -1.002 173.517 174.600 -0.134 0.000 1.456 50 S CA -0.594 57.442 58.200 -0.272 0.000 1.199 50 S CB 0.038 63.160 63.200 -0.131 0.000 1.063 50 S HN 0.659 nan 8.310 nan 0.000 0.476 51 Y N 1.620 121.887 120.300 -0.055 0.000 2.352 51 Y HA 0.548 5.098 4.550 -0.000 0.000 0.326 51 Y C 0.608 176.499 175.900 -0.015 0.000 1.166 51 Y CA -1.838 56.231 58.100 -0.053 0.000 1.182 51 Y CB 0.733 39.135 38.460 -0.097 0.000 1.216 51 Y HN 0.569 nan 8.280 nan 0.000 0.474 52 N N 4.726 123.544 118.700 0.197 0.000 2.457 52 N HA 0.195 4.936 4.740 0.001 0.000 0.250 52 N C -1.989 173.630 175.510 0.182 0.000 0.982 52 N CA -2.268 50.868 53.050 0.143 0.000 0.941 52 N CB 1.629 40.187 38.487 0.118 0.000 1.120 52 N HN 0.287 nan 8.380 nan 0.000 0.505 53 P HA -0.134 nan 4.420 nan 0.000 0.222 53 P C 0.659 178.080 177.300 0.202 0.000 1.142 53 P CA 0.819 64.030 63.100 0.186 0.000 0.788 53 P CB 0.276 32.043 31.700 0.112 0.000 0.767 54 A N 0.057 122.973 122.820 0.160 0.000 2.206 54 A HA -0.015 4.305 4.320 0.001 0.000 0.211 54 A C 2.025 179.710 177.584 0.168 0.000 1.158 54 A CA 1.491 53.611 52.037 0.137 0.000 0.761 54 A CB -1.373 17.687 19.000 0.099 0.000 0.801 54 A HN 0.370 nan 8.150 nan 0.000 0.473 55 T N -2.517 112.186 114.554 0.248 0.000 3.081 55 T HA 0.447 4.797 4.350 0.001 0.000 0.255 55 T C 0.918 175.824 174.700 0.342 0.000 1.113 55 T CA 0.394 62.678 62.100 0.306 0.000 1.082 55 T CB -0.450 68.626 68.868 0.347 0.000 0.939 55 T HN 0.579 nan 8.240 nan 0.000 0.506 56 A N 1.343 124.327 122.820 0.273 0.000 2.546 56 A HA 0.403 4.723 4.320 0.001 0.000 0.243 56 A C 1.243 178.785 177.584 -0.070 0.000 1.063 56 A CA -0.017 51.931 52.037 -0.147 0.000 0.757 56 A CB 0.253 19.330 19.000 0.128 0.000 0.991 56 A HN 0.504 nan 8.150 nan 0.000 0.503 57 K N 0.998 121.296 120.400 -0.170 0.000 2.524 57 K HA 0.213 4.534 4.320 0.001 0.000 0.210 57 K C 0.244 176.852 176.600 0.013 0.000 1.340 57 K CA 0.560 56.831 56.287 -0.027 0.000 0.880 57 K CB 0.398 32.903 32.500 0.007 0.000 1.616 57 K HN 0.819 nan 8.250 nan 0.000 0.457 58 E N 0.593 120.778 120.200 -0.025 0.000 2.366 58 E HA 0.309 4.659 4.350 0.001 0.000 0.278 58 E C -1.839 174.725 176.600 -0.061 0.000 0.923 58 E CA -0.662 55.745 56.400 0.012 0.000 0.761 58 E CB 2.120 31.829 29.700 0.014 0.000 1.231 58 E HN 0.245 nan 8.360 nan 0.000 0.443 59 I N 5.213 125.762 120.570 -0.035 0.000 2.441 59 I HA 0.580 4.750 4.170 0.001 0.000 0.295 59 I C -1.148 174.949 176.117 -0.033 0.000 0.994 59 I CA -0.827 60.402 61.300 -0.119 0.000 1.144 59 I CB 1.021 38.905 38.000 -0.193 0.000 1.314 59 I HN 0.625 nan 8.210 nan 0.000 0.445 60 I N 7.226 127.792 120.570 -0.007 0.000 2.722 60 I HA 0.341 4.511 4.170 0.001 0.000 0.295 60 I C -1.358 174.744 176.117 -0.024 0.000 1.161 60 I CA -0.720 60.571 61.300 -0.016 0.000 1.032 60 I CB 1.896 39.884 38.000 -0.019 0.000 1.244 60 I HN 0.556 nan 8.210 nan 0.000 0.421 61 N N 6.481 125.152 118.700 -0.048 0.000 2.408 61 N HA 0.164 4.904 4.740 0.001 0.000 0.257 61 N C 0.148 175.561 175.510 -0.160 0.000 1.064 61 N CA -0.189 52.821 53.050 -0.067 0.000 0.952 61 N CB 1.561 40.018 38.487 -0.051 0.000 1.093 61 N HN 0.520 nan 8.380 nan 0.000 0.490 62 V N 1.766 121.494 119.914 -0.310 0.000 3.249 62 V HA 0.441 4.562 4.120 0.001 0.000 0.338 62 V C 1.360 177.211 176.094 -0.405 0.000 1.363 62 V CA 0.331 62.391 62.300 -0.399 0.000 1.205 62 V CB -0.378 31.060 31.823 -0.643 0.000 1.164 62 V HN 0.755 nan 8.190 nan 0.000 0.458 63 G N 2.509 111.145 108.800 -0.274 0.000 2.990 63 G HA2 -0.431 3.529 3.960 0.001 0.000 0.225 63 G HA3 -0.431 3.529 3.960 0.001 0.000 0.225 63 G C 0.784 175.579 174.900 -0.175 0.000 1.304 63 G CA 1.390 46.373 45.100 -0.195 0.000 0.816 63 G HN 1.119 nan 8.290 nan 0.000 0.528 64 H N -0.216 118.730 119.070 -0.206 0.000 2.592 64 H HA 0.721 5.277 4.556 0.000 0.000 0.265 64 H C 1.083 176.295 175.328 -0.193 0.000 0.955 64 H CA 1.301 57.251 56.048 -0.163 0.000 1.175 64 H CB 0.308 29.974 29.762 -0.160 0.000 1.433 64 H HN 0.878 nan 8.280 nan 0.000 0.537 65 S N -0.696 114.683 115.700 -0.534 0.000 2.714 65 S HA 0.475 4.945 4.470 0.001 0.000 0.280 65 S C -2.022 172.444 174.600 -0.223 0.000 1.200 65 S CA -0.545 57.452 58.200 -0.338 0.000 0.900 65 S CB 0.090 63.002 63.200 -0.479 0.000 1.235 65 S HN 0.401 nan 8.310 nan 0.000 0.512 66 F N 0.370 120.218 119.950 -0.170 0.000 2.588 66 F HA 0.825 5.353 4.527 0.001 0.000 0.310 66 F C -0.895 174.892 175.800 -0.020 0.000 1.082 66 F CA -0.678 57.220 58.000 -0.170 0.000 0.929 66 F CB 1.054 40.025 39.000 -0.049 0.000 1.254 66 F HN 0.674 nan 8.300 nan 0.000 0.455 67 H N 1.073 120.092 119.070 -0.085 0.000 2.690 67 H HA 0.728 5.285 4.556 0.001 0.000 0.368 67 H C -1.358 173.826 175.328 -0.241 0.000 1.150 67 H CA -1.502 54.423 56.048 -0.206 0.000 1.174 67 H CB 2.674 32.374 29.762 -0.103 0.000 1.684 67 H HN 0.592 nan 8.280 nan 0.000 0.538 68 V N 3.644 123.320 119.914 -0.396 0.000 2.350 68 V HA 0.138 4.258 4.120 0.001 0.000 0.285 68 V C -0.305 175.556 176.094 -0.387 0.000 1.014 68 V CA -0.822 61.090 62.300 -0.647 0.000 0.831 68 V CB 0.830 31.802 31.823 -1.417 0.000 1.000 68 V HN 0.724 nan 8.190 nan 0.000 0.433 69 N N 3.654 122.220 118.700 -0.223 0.000 2.492 69 N HA 0.633 5.373 4.740 0.001 0.000 0.289 69 N C -0.964 174.461 175.510 -0.142 0.000 1.133 69 N CA -0.218 52.824 53.050 -0.013 0.000 0.961 69 N CB 1.964 40.501 38.487 0.082 0.000 1.186 69 N HN 0.359 nan 8.380 nan 0.000 0.493 70 F N 0.029 120.037 119.950 0.096 0.000 2.561 70 F HA 0.304 4.831 4.527 0.001 0.000 0.321 70 F C 0.813 176.701 175.800 0.147 0.000 1.065 70 F CA -0.907 57.166 58.000 0.122 0.000 0.934 70 F CB 1.067 40.117 39.000 0.085 0.000 1.215 70 F HN 0.214 nan 8.300 nan 0.000 0.471 71 E N 1.506 121.885 120.200 0.297 0.000 2.366 71 E HA 0.092 4.442 4.350 0.001 0.000 0.266 71 E C -0.611 176.144 176.600 0.258 0.000 1.015 71 E CA 0.154 56.690 56.400 0.226 0.000 0.906 71 E CB 0.420 30.221 29.700 0.169 0.000 0.979 71 E HN 0.473 nan 8.360 nan 0.000 0.443 72 D N 2.714 123.275 120.400 0.268 0.000 2.804 72 D HA -0.041 4.600 4.640 0.001 0.000 0.308 72 D C 0.205 176.683 176.300 0.297 0.000 1.371 72 D CA -0.272 53.915 54.000 0.311 0.000 0.823 72 D CB -0.299 40.824 40.800 0.539 0.000 1.126 72 D HN 0.375 nan 8.370 nan 0.000 0.467 73 N N 0.788 119.606 118.700 0.196 0.000 2.424 73 N HA -0.064 4.676 4.740 0.001 0.000 0.178 73 N C -0.658 174.924 175.510 0.120 0.000 1.060 73 N CA 0.499 53.648 53.050 0.165 0.000 0.901 73 N CB 0.565 39.122 38.487 0.117 0.000 0.979 73 N HN 0.412 nan 8.380 nan 0.000 0.451 74 D N -1.912 118.538 120.400 0.084 0.000 2.652 74 D HA 0.204 4.844 4.640 0.001 0.000 0.285 74 D C -0.668 175.622 176.300 -0.017 0.000 1.173 74 D CA -0.689 53.329 54.000 0.030 0.000 0.981 74 D CB -0.162 40.659 40.800 0.034 0.000 1.440 74 D HN -0.246 nan 8.370 nan 0.000 0.485 75 N N -0.183 118.491 118.700 -0.044 0.000 2.597 75 N HA 0.137 4.877 4.740 0.001 0.000 0.269 75 N C 0.554 176.052 175.510 -0.019 0.000 1.204 75 N CA -0.018 52.991 53.050 -0.068 0.000 0.947 75 N CB 0.261 38.690 38.487 -0.097 0.000 1.258 75 N HN 0.309 nan 8.380 nan 0.000 0.508 76 R N -0.177 120.332 120.500 0.015 0.000 2.115 76 R HA 0.079 4.420 4.340 0.001 0.000 0.230 76 R C 0.048 176.385 176.300 0.062 0.000 1.111 76 R CA 0.766 56.890 56.100 0.040 0.000 0.976 76 R CB 0.222 30.560 30.300 0.063 0.000 0.870 76 R HN -0.038 nan 8.270 nan 0.000 0.445 77 S N 0.589 116.331 115.700 0.071 0.000 2.640 77 S HA 0.406 4.876 4.470 0.001 0.000 0.320 77 S C -0.651 174.035 174.600 0.143 0.000 1.097 77 S CA -0.784 57.504 58.200 0.146 0.000 1.092 77 S CB 1.787 65.031 63.200 0.073 0.000 0.988 77 S HN 0.120 nan 8.310 nan 0.000 0.470 78 V N 1.398 121.420 119.914 0.179 0.000 3.114 78 V HA 0.816 4.936 4.120 0.001 0.000 0.308 78 V C -1.218 174.919 176.094 0.071 0.000 1.168 78 V CA -1.213 61.151 62.300 0.107 0.000 1.015 78 V CB 1.789 33.600 31.823 -0.020 0.000 1.050 78 V HN 0.612 nan 8.190 nan 0.000 0.433 79 L N 2.825 124.034 121.223 -0.023 0.000 2.329 79 L HA 0.910 5.250 4.340 0.001 0.000 0.279 79 L C -0.325 176.460 176.870 -0.143 0.000 1.014 79 L CA -0.028 54.695 54.840 -0.196 0.000 0.814 79 L CB 1.377 43.076 42.059 -0.600 0.000 1.257 79 L HN 1.075 nan 8.230 nan 0.000 0.424 80 K N 3.092 123.441 120.400 -0.087 0.000 2.522 80 K HA 0.917 5.237 4.320 0.001 0.000 0.275 80 K C -0.208 176.418 176.600 0.044 0.000 1.006 80 K CA -0.490 55.805 56.287 0.013 0.000 0.890 80 K CB 1.306 33.801 32.500 -0.010 0.000 1.475 80 K HN 1.061 nan 8.250 nan 0.000 0.441 81 G N -0.425 108.428 108.800 0.089 0.000 2.568 81 G HA2 0.179 4.140 3.960 0.001 0.000 0.222 81 G HA3 0.179 4.140 3.960 0.001 0.000 0.222 81 G C 0.539 175.433 174.900 -0.009 0.000 1.321 81 G CA 0.437 45.560 45.100 0.038 0.000 0.893 81 G HN 1.686 nan 8.290 nan 0.000 0.569 82 G N -0.371 108.396 108.800 -0.055 0.000 2.611 82 G HA2 -0.086 3.874 3.960 0.001 0.000 0.301 82 G HA3 -0.086 3.874 3.960 0.001 0.000 0.301 82 G C -0.311 174.481 174.900 -0.180 0.000 1.233 82 G CA 1.854 46.881 45.100 -0.122 0.000 0.993 82 G HN 1.591 nan 8.290 nan 0.000 0.553 83 P HA 0.285 nan 4.420 nan 0.000 0.255 83 P C -0.082 176.950 177.300 -0.446 0.000 1.248 83 P CA 0.204 63.034 63.100 -0.450 0.000 0.807 83 P CB 0.010 31.413 31.700 -0.496 0.000 1.150 84 F N 1.137 121.063 119.950 -0.039 0.000 2.397 84 F HA 0.267 4.793 4.527 -0.001 0.000 0.331 84 F C 1.943 177.758 175.800 0.024 0.000 1.090 84 F CA -0.658 57.346 58.000 0.008 0.000 1.065 84 F CB 0.857 39.859 39.000 0.004 0.000 1.184 84 F HN -0.185 nan 8.300 nan 0.000 0.499 85 S N -1.389 114.458 115.700 0.244 0.000 2.505 85 S HA 0.175 4.645 4.470 0.001 0.000 0.216 85 S C -0.292 174.367 174.600 0.099 0.000 1.018 85 S CA -0.069 58.205 58.200 0.124 0.000 0.911 85 S CB -0.700 62.547 63.200 0.079 0.000 0.818 85 S HN 0.671 nan 8.310 nan 0.000 0.497 86 D N 0.471 120.950 120.400 0.132 0.000 2.493 86 D HA 0.629 5.269 4.640 0.001 0.000 0.239 86 D C -0.990 175.329 176.300 0.032 0.000 1.049 86 D CA -0.755 53.260 54.000 0.025 0.000 1.008 86 D CB 1.181 41.937 40.800 -0.074 0.000 1.398 86 D HN -0.058 nan 8.370 nan 0.000 0.513 87 S N -0.308 115.349 115.700 -0.071 0.000 2.584 87 S HA 0.326 4.796 4.470 0.001 0.000 0.273 87 S C -1.025 173.446 174.600 -0.215 0.000 1.311 87 S CA -0.466 57.685 58.200 -0.082 0.000 1.034 87 S CB 0.131 63.271 63.200 -0.100 0.000 0.939 87 S HN 0.325 nan 8.310 nan 0.000 0.513 88 Y N 1.020 121.111 120.300 -0.348 0.000 2.393 88 Y HA 0.440 4.991 4.550 0.001 0.000 0.341 88 Y C 0.508 176.247 175.900 -0.267 0.000 0.988 88 Y CA -0.863 57.017 58.100 -0.367 0.000 1.078 88 Y CB 1.112 39.277 38.460 -0.491 0.000 1.203 88 Y HN 0.512 nan 8.280 nan 0.000 0.453 89 R N 3.562 123.872 120.500 -0.317 0.000 2.265 89 R HA 0.391 4.731 4.340 0.001 0.000 0.314 89 R C -0.940 175.312 176.300 -0.081 0.000 1.053 89 R CA -0.847 55.054 56.100 -0.330 0.000 0.931 89 R CB 0.476 30.294 30.300 -0.803 0.000 1.024 89 R HN 0.739 nan 8.270 nan 0.000 0.457 90 L N 6.248 127.463 121.223 -0.013 0.000 2.455 90 L HA 0.113 4.453 4.340 0.001 0.000 0.272 90 L C -0.201 176.639 176.870 -0.050 0.000 1.174 90 L CA 0.764 55.445 54.840 -0.266 0.000 0.869 90 L CB 0.433 42.116 42.059 -0.626 0.000 1.130 90 L HN 0.841 nan 8.230 nan 0.000 0.474 91 F N 1.643 121.492 119.950 -0.169 0.000 2.925 91 F HA 0.453 4.981 4.527 0.002 0.000 0.359 91 F C -0.015 175.889 175.800 0.172 0.000 1.038 91 F CA -0.118 57.947 58.000 0.110 0.000 1.130 91 F CB -0.268 38.902 39.000 0.284 0.000 1.093 91 F HN 0.566 nan 8.300 nan 0.000 0.561 92 Q N 0.965 120.464 119.800 -0.503 0.000 2.848 92 Q HA 0.427 4.767 4.340 0.001 0.000 0.288 92 Q C -2.222 173.590 176.000 -0.315 0.000 0.907 92 Q CA -0.801 54.842 55.803 -0.267 0.000 0.792 92 Q CB 2.398 30.895 28.738 -0.401 0.000 1.534 92 Q HN 0.306 nan 8.270 nan 0.000 0.419 93 F N 0.925 120.741 119.950 -0.223 0.000 2.619 93 F HA 0.816 5.343 4.527 0.000 0.000 0.308 93 F C -1.268 174.308 175.800 -0.375 0.000 1.097 93 F CA -0.440 57.332 58.000 -0.381 0.000 0.953 93 F CB 1.485 40.335 39.000 -0.251 0.000 1.287 93 F HN 0.746 nan 8.300 nan 0.000 0.446 94 H N -0.107 118.807 119.070 -0.259 0.000 2.905 94 H HA 0.644 5.200 4.556 0.000 0.000 0.280 94 H C -2.206 172.727 175.328 -0.658 0.000 1.445 94 H CA -1.030 54.712 56.048 -0.509 0.000 1.165 94 H CB 1.762 31.317 29.762 -0.346 0.000 1.857 94 H HN 0.644 nan 8.280 nan 0.000 0.567 95 F N -0.415 119.451 119.950 -0.140 0.000 2.631 95 F HA 0.535 5.063 4.527 0.001 0.000 0.328 95 F C 0.076 175.704 175.800 -0.287 0.000 1.067 95 F CA -0.700 57.242 58.000 -0.096 0.000 0.969 95 F CB 1.860 40.777 39.000 -0.137 0.000 1.332 95 F HN 0.406 nan 8.300 nan 0.000 0.490 96 H N -0.374 118.819 119.070 0.205 0.000 2.679 96 H HA 0.362 4.918 4.556 0.000 0.000 0.360 96 H C -1.596 173.844 175.328 0.188 0.000 1.105 96 H CA -0.896 55.125 56.048 -0.046 0.000 1.196 96 H CB 2.318 32.053 29.762 -0.045 0.000 1.636 96 H HN 0.792 nan 8.280 nan 0.000 0.531 97 W N 1.403 122.774 121.300 0.119 0.000 3.018 97 W HA 0.704 5.364 4.660 0.001 0.000 0.352 97 W C -0.834 175.700 176.519 0.025 0.000 1.230 97 W CA -1.282 56.129 57.345 0.110 0.000 1.162 97 W CB 0.525 30.097 29.460 0.186 0.000 1.483 97 W HN 0.710 nan 8.180 nan 0.000 0.584 98 G N -0.196 108.714 108.800 0.184 0.000 2.735 98 G HA2 0.424 4.384 3.960 0.001 0.000 0.301 98 G HA3 0.424 4.384 3.960 0.001 0.000 0.301 98 G C -0.074 174.858 174.900 0.052 0.000 1.279 98 G CA -0.519 44.481 45.100 -0.168 0.000 1.019 98 G HN 0.575 nan 8.290 nan 0.000 0.497 99 S N -1.038 114.678 115.700 0.026 0.000 2.399 99 S HA -0.002 4.469 4.470 0.001 0.000 0.231 99 S C 1.446 176.196 174.600 0.250 0.000 1.022 99 S CA 1.573 59.934 58.200 0.269 0.000 0.983 99 S CB -0.307 63.087 63.200 0.324 0.000 0.803 99 S HN 1.046 nan 8.310 nan 0.000 0.480 100 T N -0.883 113.842 114.554 0.285 0.000 2.888 100 T HA 0.414 4.764 4.350 0.001 0.000 0.288 100 T C 0.268 175.083 174.700 0.192 0.000 1.063 100 T CA -0.937 61.309 62.100 0.244 0.000 1.010 100 T CB 0.912 69.945 68.868 0.275 0.000 1.214 100 T HN -0.138 nan 8.240 nan 0.000 0.533 101 N N 0.251 119.043 118.700 0.153 0.000 2.457 101 N HA 0.010 4.750 4.740 0.001 0.000 0.180 101 N C 1.154 176.754 175.510 0.150 0.000 1.050 101 N CA 0.506 53.633 53.050 0.128 0.000 0.906 101 N CB -0.200 38.337 38.487 0.084 0.000 0.968 101 N HN 0.656 nan 8.380 nan 0.000 0.445 102 E N 0.248 120.566 120.200 0.197 0.000 2.347 102 E HA -0.054 4.296 4.350 0.001 0.000 0.196 102 E C 0.255 177.005 176.600 0.250 0.000 1.008 102 E CA 0.747 57.249 56.400 0.171 0.000 0.852 102 E CB -0.086 29.681 29.700 0.112 0.000 0.783 102 E HN 0.537 nan 8.360 nan 0.000 0.505 103 H N -3.436 115.683 119.070 0.082 0.000 3.046 103 H HA 0.610 5.167 4.556 0.001 0.000 0.363 103 H C 0.364 175.779 175.328 0.145 0.000 1.203 103 H CA -0.636 55.468 56.048 0.094 0.000 1.169 103 H CB 1.033 30.827 29.762 0.053 0.000 1.851 103 H HN 0.001 nan 8.280 nan 0.000 0.546 104 G N 1.499 110.319 108.800 0.033 0.000 4.142 104 G HA2 -0.034 3.926 3.960 0.001 0.000 0.200 104 G HA3 -0.034 3.926 3.960 0.001 0.000 0.200 104 G C 0.091 175.077 174.900 0.143 0.000 0.811 104 G CA 0.274 45.391 45.100 0.029 0.000 0.855 104 G HN 0.948 nan 8.290 nan 0.000 0.455 105 S N 0.139 115.953 115.700 0.189 0.000 2.624 105 S HA 0.544 5.015 4.470 0.001 0.000 0.263 105 S C 0.740 175.404 174.600 0.106 0.000 1.287 105 S CA 0.398 58.713 58.200 0.191 0.000 0.990 105 S CB 2.021 65.371 63.200 0.250 0.000 0.950 105 S HN 0.245 nan 8.310 nan 0.000 0.561 106 E N 0.151 120.389 120.200 0.063 0.000 2.152 106 E HA 0.077 4.427 4.350 0.001 0.000 0.195 106 E C -0.118 176.401 176.600 -0.134 0.000 0.934 106 E CA 0.307 56.665 56.400 -0.069 0.000 0.869 106 E CB -0.177 29.424 29.700 -0.166 0.000 0.842 106 E HN 0.749 nan 8.360 nan 0.000 0.472 107 H N 0.759 119.805 119.070 -0.040 0.000 2.615 107 H HA 0.168 4.724 4.556 0.000 0.000 0.363 107 H C 0.100 175.422 175.328 -0.010 0.000 1.148 107 H CA 0.467 56.470 56.048 -0.074 0.000 1.401 107 H CB 0.990 30.702 29.762 -0.085 0.000 1.461 107 H HN 0.027 nan 8.280 nan 0.000 0.588 108 T N -1.201 113.395 114.554 0.069 0.000 2.906 108 T HA 0.626 4.977 4.350 0.001 0.000 0.295 108 T C -0.974 173.738 174.700 0.020 0.000 1.075 108 T CA -1.001 61.152 62.100 0.088 0.000 1.005 108 T CB 1.182 70.079 68.868 0.048 0.000 1.136 108 T HN 0.277 nan 8.240 nan 0.000 0.498 109 V N 2.383 122.343 119.914 0.076 0.000 2.376 109 V HA 0.381 4.501 4.120 0.001 0.000 0.287 109 V C -0.406 175.696 176.094 0.013 0.000 1.015 109 V CA -0.618 61.669 62.300 -0.020 0.000 0.834 109 V CB 0.869 32.733 31.823 0.068 0.000 1.001 109 V HN 1.132 nan 8.190 nan 0.000 0.428 110 D N 4.372 124.739 120.400 -0.056 0.000 2.772 110 D HA -0.204 4.436 4.640 0.001 0.000 0.233 110 D C 1.361 177.656 176.300 -0.008 0.000 1.143 110 D CA 1.708 55.691 54.000 -0.029 0.000 0.700 110 D CB -1.017 39.785 40.800 0.003 0.000 1.076 110 D HN 1.399 nan 8.370 nan 0.000 0.430 111 G N -2.127 106.665 108.800 -0.014 0.000 2.234 111 G HA2 -0.354 3.607 3.960 0.001 0.000 0.260 111 G HA3 -0.354 3.607 3.960 0.001 0.000 0.260 111 G C 0.444 175.358 174.900 0.022 0.000 0.987 111 G CA 0.276 45.374 45.100 -0.004 0.000 0.625 111 G HN 0.616 nan 8.290 nan 0.000 0.532 112 V N 1.648 121.592 119.914 0.050 0.000 2.488 112 V HA 0.470 4.590 4.120 0.001 0.000 0.277 112 V C 0.673 176.847 176.094 0.133 0.000 1.046 112 V CA 0.123 62.457 62.300 0.056 0.000 0.986 112 V CB 1.480 33.323 31.823 0.034 0.000 0.989 112 V HN 0.463 nan 8.190 nan 0.000 0.475 113 K N 4.106 124.566 120.400 0.100 0.000 2.130 113 K HA 0.469 4.789 4.320 0.001 0.000 0.268 113 K C -1.125 175.581 176.600 0.176 0.000 0.983 113 K CA -0.516 55.885 56.287 0.190 0.000 0.893 113 K CB 0.887 33.477 32.500 0.150 0.000 1.066 113 K HN 0.512 nan 8.250 nan 0.000 0.450 114 Y N 0.580 120.950 120.300 0.117 0.000 2.496 114 Y HA 0.144 4.694 4.550 0.001 0.000 0.325 114 Y C 1.627 177.612 175.900 0.141 0.000 1.271 114 Y CA -0.406 57.772 58.100 0.129 0.000 1.368 114 Y CB 1.428 39.975 38.460 0.145 0.000 1.415 114 Y HN 0.699 nan 8.280 nan 0.000 0.527 115 S N -0.196 115.689 115.700 0.308 0.000 2.414 115 S HA 0.305 4.775 4.470 0.001 0.000 0.227 115 S C 0.349 175.117 174.600 0.279 0.000 1.022 115 S CA 0.868 59.210 58.200 0.238 0.000 0.958 115 S CB -0.107 63.211 63.200 0.196 0.000 0.797 115 S HN 0.667 nan 8.310 nan 0.000 0.493 116 A N 0.296 123.315 122.820 0.332 0.000 2.536 116 A HA 0.764 5.085 4.320 0.001 0.000 0.293 116 A C -1.558 176.231 177.584 0.342 0.000 1.119 116 A CA -0.701 51.563 52.037 0.379 0.000 0.654 116 A CB 1.166 20.452 19.000 0.477 0.000 1.291 116 A HN 0.123 nan 8.150 nan 0.000 0.439 117 E N -0.556 119.856 120.200 0.353 0.000 2.335 117 E HA 0.512 4.862 4.350 0.001 0.000 0.280 117 E C -2.115 174.605 176.600 0.199 0.000 0.918 117 E CA -0.623 55.921 56.400 0.240 0.000 0.765 117 E CB 1.968 31.753 29.700 0.141 0.000 1.218 117 E HN 0.824 nan 8.360 nan 0.000 0.425 118 L N 3.829 125.144 121.223 0.153 0.000 2.309 118 L HA 0.496 4.837 4.340 0.001 0.000 0.282 118 L C -1.509 175.362 176.870 0.001 0.000 1.036 118 L CA -0.066 54.746 54.840 -0.047 0.000 0.806 118 L CB 1.184 43.257 42.059 0.024 0.000 1.220 118 L HN 0.637 nan 8.230 nan 0.000 0.429 119 H N 3.632 122.582 119.070 -0.199 0.000 2.609 119 H HA 0.599 5.156 4.556 0.001 0.000 0.344 119 H C -1.220 173.885 175.328 -0.372 0.000 1.040 119 H CA -1.115 54.813 56.048 -0.201 0.000 1.216 119 H CB 1.980 31.606 29.762 -0.226 0.000 1.529 119 H HN 0.428 nan 8.280 nan 0.000 0.519 120 V N 3.056 122.900 119.914 -0.117 0.000 2.326 120 V HA 0.458 4.578 4.120 0.001 0.000 0.281 120 V C 0.043 175.910 176.094 -0.380 0.000 1.015 120 V CA -0.655 61.497 62.300 -0.247 0.000 0.823 120 V CB 0.954 32.704 31.823 -0.121 0.000 1.009 120 V HN 0.852 nan 8.190 nan 0.000 0.436 121 A N 4.360 126.788 122.820 -0.653 0.000 2.303 121 A HA 0.893 5.214 4.320 0.001 0.000 0.317 121 A C -0.636 176.430 177.584 -0.862 0.000 1.149 121 A CA -0.266 51.367 52.037 -0.673 0.000 0.822 121 A CB 0.507 19.032 19.000 -0.792 0.000 1.131 121 A HN 0.962 nan 8.150 nan 0.000 0.493 122 H N 0.102 119.174 119.070 0.003 0.000 2.980 122 H HA 0.685 5.242 4.556 0.000 0.000 0.367 122 H C -0.875 174.785 175.328 0.553 0.000 1.206 122 H CA -0.622 55.594 56.048 0.279 0.000 1.126 122 H CB 1.112 30.895 29.762 0.036 0.000 1.838 122 H HN 0.895 nan 8.280 nan 0.000 0.552 123 W N 0.471 122.026 121.300 0.426 0.000 2.864 123 W HA 0.434 5.093 4.660 -0.002 0.000 0.343 123 W C -0.841 175.654 176.519 -0.039 0.000 1.109 123 W CA -0.874 56.580 57.345 0.182 0.000 1.192 123 W CB 1.167 30.573 29.460 -0.090 0.000 1.426 123 W HN 0.466 nan 8.180 nan 0.000 0.529 124 N N 2.202 120.902 118.700 0.001 0.000 2.434 124 N HA -0.034 4.707 4.740 0.001 0.000 0.273 124 N C 1.073 176.477 175.510 -0.178 0.000 1.210 124 N CA 0.550 53.259 53.050 -0.567 0.000 0.992 124 N CB 0.602 38.857 38.487 -0.387 0.000 1.355 124 N HN 0.459 nan 8.380 nan 0.000 0.495 125 S N 1.520 116.888 115.700 -0.554 0.000 2.603 125 S HA 0.064 4.534 4.470 0.001 0.000 0.220 125 S C 1.603 176.058 174.600 -0.242 0.000 0.967 125 S CA 0.245 58.171 58.200 -0.457 0.000 0.920 125 S CB 0.253 62.969 63.200 -0.806 0.000 0.773 125 S HN 0.452 nan 8.310 nan 0.000 0.529 126 A N 1.888 124.523 122.820 -0.307 0.000 1.975 126 A HA 0.246 4.566 4.320 0.001 0.000 0.215 126 A C 2.116 179.549 177.584 -0.251 0.000 1.170 126 A CA 1.023 52.913 52.037 -0.245 0.000 0.656 126 A CB -0.251 18.598 19.000 -0.252 0.000 0.821 126 A HN 0.501 nan 8.150 nan 0.000 0.449 127 K N -2.426 117.746 120.400 -0.379 0.000 2.365 127 K HA 0.179 4.500 4.320 0.001 0.000 0.195 127 K C -0.720 175.450 176.600 -0.718 0.000 1.079 127 K CA 0.047 55.969 56.287 -0.609 0.000 0.979 127 K CB 0.236 32.202 32.500 -0.890 0.000 0.929 127 K HN 0.406 nan 8.250 nan 0.000 0.523 128 Y N -0.843 119.478 120.300 0.035 0.000 2.598 128 Y HA 0.310 4.858 4.550 -0.002 0.000 0.340 128 Y C 0.901 176.918 175.900 0.195 0.000 1.038 128 Y CA -1.113 57.035 58.100 0.081 0.000 1.100 128 Y CB 2.156 40.655 38.460 0.064 0.000 1.281 128 Y HN -0.237 nan 8.280 nan 0.000 0.488 129 S N -0.197 115.664 115.700 0.269 0.000 2.524 129 S HA 0.160 4.630 4.470 0.001 0.000 0.215 129 S C -0.076 174.570 174.600 0.076 0.000 0.986 129 S CA 0.334 58.656 58.200 0.204 0.000 0.911 129 S CB -0.031 63.223 63.200 0.090 0.000 0.805 129 S HN 0.636 nan 8.310 nan 0.000 0.501 130 S N -0.130 115.378 115.700 -0.320 0.000 2.615 130 S HA 0.484 4.955 4.470 0.001 0.000 0.269 130 S C 0.137 173.870 174.600 -1.444 0.000 1.161 130 S CA -0.801 56.856 58.200 -0.904 0.000 0.817 130 S CB 0.849 63.785 63.200 -0.440 0.000 1.131 130 S HN -0.008 nan 8.310 nan 0.000 0.467 131 L N 1.710 121.928 121.223 -1.676 0.000 2.046 131 L HA 0.232 4.573 4.340 0.001 0.000 0.208 131 L C 2.620 179.043 176.870 -0.745 0.000 1.077 131 L CA 2.648 56.633 54.840 -1.425 0.000 0.747 131 L CB -1.332 39.975 42.059 -1.253 0.000 0.896 131 L HN 0.991 nan 8.230 nan 0.000 0.432 132 A N -0.664 121.825 122.820 -0.552 0.000 1.940 132 A HA -0.287 4.033 4.320 0.001 0.000 0.219 132 A C 2.352 179.726 177.584 -0.350 0.000 1.176 132 A CA 1.974 53.801 52.037 -0.350 0.000 0.631 132 A CB -0.703 18.147 19.000 -0.251 0.000 0.814 132 A HN 0.681 nan 8.150 nan 0.000 0.446 133 E N -0.419 119.549 120.200 -0.387 0.000 2.076 133 E HA 0.020 4.370 4.350 0.001 0.000 0.190 133 E C 2.040 178.306 176.600 -0.557 0.000 0.979 133 E CA 0.824 57.002 56.400 -0.369 0.000 0.807 133 E CB -0.240 29.315 29.700 -0.241 0.000 0.761 133 E HN 0.486 nan 8.360 nan 0.000 0.454 134 A N 1.187 123.664 122.820 -0.571 0.000 1.968 134 A HA 0.081 4.401 4.320 0.001 0.000 0.217 134 A C 2.373 179.699 177.584 -0.428 0.000 1.169 134 A CA 1.244 52.916 52.037 -0.608 0.000 0.638 134 A CB -0.587 18.338 19.000 -0.125 0.000 0.812 134 A HN 0.398 nan 8.150 nan 0.000 0.446 135 A N 0.467 123.056 122.820 -0.385 0.000 2.032 135 A HA -0.133 4.187 4.320 0.001 0.000 0.221 135 A C 2.232 179.556 177.584 -0.432 0.000 1.165 135 A CA 2.250 54.118 52.037 -0.281 0.000 0.645 135 A CB -0.690 18.191 19.000 -0.198 0.000 0.807 135 A HN 1.049 nan 8.150 nan 0.000 0.453 136 S N -1.757 113.556 115.700 -0.644 0.000 2.540 136 S HA 0.240 4.710 4.470 0.001 0.000 0.218 136 S C 0.310 174.660 174.600 -0.416 0.000 0.977 136 S CA -0.520 57.194 58.200 -0.809 0.000 0.918 136 S CB 0.249 62.907 63.200 -0.904 0.000 0.806 136 S HN 0.275 nan 8.310 nan 0.000 0.496 137 K N 1.555 121.745 120.400 -0.350 0.000 2.156 137 K HA 0.611 4.931 4.320 0.001 0.000 0.271 137 K C 1.217 177.784 176.600 -0.055 0.000 0.995 137 K CA 0.070 56.227 56.287 -0.217 0.000 0.890 137 K CB 1.235 33.506 32.500 -0.381 0.000 1.073 137 K HN 0.117 nan 8.250 nan 0.000 0.454 138 A N 2.315 125.144 122.820 0.015 0.000 1.958 138 A HA -0.203 4.118 4.320 0.001 0.000 0.221 138 A C 1.018 178.670 177.584 0.112 0.000 1.178 138 A CA 2.261 54.336 52.037 0.063 0.000 0.642 138 A CB -0.360 18.683 19.000 0.072 0.000 0.816 138 A HN 0.796 nan 8.150 nan 0.000 0.453 139 D N -1.543 118.960 120.400 0.172 0.000 2.463 139 D HA 0.241 4.882 4.640 0.001 0.000 0.224 139 D C 1.187 177.699 176.300 0.353 0.000 1.174 139 D CA 0.591 54.747 54.000 0.260 0.000 0.829 139 D CB -0.562 40.390 40.800 0.254 0.000 0.993 139 D HN 0.245 nan 8.370 nan 0.000 0.497 140 G N 0.319 109.263 108.800 0.240 0.000 2.426 140 G HA2 0.149 4.109 3.960 0.001 0.000 0.214 140 G HA3 0.149 4.109 3.960 0.001 0.000 0.214 140 G C 0.727 175.815 174.900 0.314 0.000 1.156 140 G CA 0.212 45.442 45.100 0.217 0.000 0.802 140 G HN 0.268 nan 8.290 nan 0.000 0.534 141 L N -0.245 121.125 121.223 0.244 0.000 2.323 141 L HA 0.779 5.119 4.340 0.001 0.000 0.265 141 L C -0.577 176.294 176.870 0.002 0.000 1.012 141 L CA -1.166 53.806 54.840 0.220 0.000 0.820 141 L CB 2.452 44.578 42.059 0.112 0.000 1.334 141 L HN 0.041 nan 8.230 nan 0.000 0.427 142 A N 1.699 124.452 122.820 -0.112 0.000 2.402 142 A HA 0.765 5.085 4.320 0.001 0.000 0.291 142 A C -1.248 176.193 177.584 -0.239 0.000 1.051 142 A CA -0.431 51.369 52.037 -0.395 0.000 0.716 142 A CB 1.588 19.948 19.000 -1.067 0.000 1.223 142 A HN 0.340 nan 8.150 nan 0.000 0.425 143 V N 3.796 123.424 119.914 -0.477 0.000 2.588 143 V HA 0.441 4.561 4.120 0.001 0.000 0.304 143 V C -0.251 175.669 176.094 -0.291 0.000 1.042 143 V CA -0.355 61.644 62.300 -0.501 0.000 0.877 143 V CB 1.703 32.845 31.823 -1.136 0.000 0.996 143 V HN 0.794 nan 8.190 nan 0.000 0.425 144 I N 3.597 124.143 120.570 -0.040 0.000 2.342 144 I HA 0.593 4.763 4.170 0.001 0.000 0.291 144 I C 0.849 177.095 176.117 0.216 0.000 1.010 144 I CA 0.042 61.388 61.300 0.078 0.000 1.308 144 I CB 1.505 39.553 38.000 0.079 0.000 1.400 144 I HN 0.755 nan 8.210 nan 0.000 0.488 145 G N 5.506 114.496 108.800 0.317 0.000 2.415 145 G HA2 0.616 4.576 3.960 0.001 0.000 0.327 145 G HA3 0.616 4.576 3.960 0.001 0.000 0.327 145 G C -1.098 173.948 174.900 0.244 0.000 1.182 145 G CA -0.317 45.035 45.100 0.421 0.000 0.924 145 G HN 0.352 nan 8.290 nan 0.000 0.470 146 V N 3.468 123.512 119.914 0.217 0.000 2.483 146 V HA 0.344 4.465 4.120 0.001 0.000 0.297 146 V C 0.139 176.306 176.094 0.121 0.000 1.027 146 V CA -0.672 61.711 62.300 0.137 0.000 0.855 146 V CB 1.448 33.344 31.823 0.121 0.000 0.995 146 V HN 0.651 nan 8.190 nan 0.000 0.424 147 L N 5.480 126.715 121.223 0.020 0.000 2.380 147 L HA 0.457 4.798 4.340 0.001 0.000 0.273 147 L C -0.008 176.887 176.870 0.042 0.000 1.138 147 L CA 0.234 55.018 54.840 -0.094 0.000 0.832 147 L CB 0.635 42.320 42.059 -0.624 0.000 1.124 147 L HN 0.526 nan 8.230 nan 0.000 0.454 148 M N 4.405 124.123 119.600 0.197 0.000 2.167 148 M HA 0.353 4.833 4.480 0.001 0.000 0.333 148 M C -0.459 176.065 176.300 0.374 0.000 1.030 148 M CA -0.297 55.169 55.300 0.278 0.000 0.963 148 M CB 1.753 34.539 32.600 0.310 0.000 1.589 148 M HN 0.390 nan 8.290 nan 0.000 0.431 149 K N 3.081 123.695 120.400 0.356 0.000 2.213 149 K HA 0.450 4.770 4.320 0.001 0.000 0.270 149 K C -0.823 175.880 176.600 0.173 0.000 1.002 149 K CA -0.545 55.929 56.287 0.312 0.000 0.868 149 K CB 1.638 34.324 32.500 0.309 0.000 1.093 149 K HN 0.591 nan 8.250 nan 0.000 0.454 150 V N 4.492 124.482 119.914 0.127 0.000 2.673 150 V HA 0.380 4.501 4.120 0.001 0.000 0.303 150 V C 0.516 176.646 176.094 0.059 0.000 1.046 150 V CA 1.771 64.120 62.300 0.081 0.000 1.126 150 V CB 0.404 32.266 31.823 0.064 0.000 0.934 150 V HN 1.100 nan 8.190 nan 0.000 0.487 151 G N 5.076 113.902 108.800 0.044 0.000 2.623 151 G HA2 0.157 4.118 3.960 0.001 0.000 0.085 151 G HA3 0.157 4.118 3.960 0.001 0.000 0.085 151 G C -0.515 174.399 174.900 0.023 0.000 1.116 151 G CA -0.461 44.660 45.100 0.034 0.000 1.200 151 G HN 0.620 nan 8.290 nan 0.000 0.556 152 E N 0.766 120.981 120.200 0.026 0.000 2.383 152 E HA 0.484 4.834 4.350 0.001 0.000 0.264 152 E C 0.518 177.126 176.600 0.013 0.000 1.050 152 E CA 0.094 56.504 56.400 0.017 0.000 0.896 152 E CB 1.313 31.026 29.700 0.021 0.000 0.982 152 E HN 0.687 nan 8.360 nan 0.000 0.424 153 A N 3.084 125.904 122.820 -0.001 0.000 2.511 153 A HA -0.026 4.294 4.320 0.001 0.000 0.242 153 A C 0.203 177.791 177.584 0.008 0.000 1.069 153 A CA -0.150 51.880 52.037 -0.013 0.000 0.763 153 A CB 0.089 19.075 19.000 -0.024 0.000 1.001 153 A HN 0.528 nan 8.150 nan 0.000 0.498 154 N N 3.254 121.961 118.700 0.010 0.000 2.462 154 N HA 0.251 4.992 4.740 0.001 0.000 0.242 154 N C -1.704 173.834 175.510 0.046 0.000 1.010 154 N CA -2.198 50.877 53.050 0.043 0.000 0.939 154 N CB 1.371 39.900 38.487 0.070 0.000 1.127 154 N HN 0.324 nan 8.380 nan 0.000 0.509 155 P HA -0.120 nan 4.420 nan 0.000 0.222 155 P C 0.657 178.016 177.300 0.097 0.000 1.147 155 P CA 0.869 64.003 63.100 0.057 0.000 0.790 155 P CB 0.526 32.255 31.700 0.049 0.000 0.780 156 K N -0.117 120.357 120.400 0.124 0.000 2.283 156 K HA 0.018 4.339 4.320 0.001 0.000 0.202 156 K C 2.023 178.777 176.600 0.258 0.000 1.048 156 K CA 0.712 57.113 56.287 0.191 0.000 0.948 156 K CB -0.513 32.096 32.500 0.182 0.000 0.742 156 K HN 0.347 nan 8.250 nan 0.000 0.458 157 L N 0.547 121.884 121.223 0.190 0.000 2.492 157 L HA -0.049 4.291 4.340 0.001 0.000 0.223 157 L C 2.425 179.372 176.870 0.128 0.000 1.132 157 L CA 0.118 55.071 54.840 0.188 0.000 0.850 157 L CB -0.256 41.854 42.059 0.085 0.000 0.966 157 L HN 0.084 nan 8.230 nan 0.000 0.454 158 Q N 1.613 121.475 119.800 0.103 0.000 2.012 158 Q HA -0.323 4.017 4.340 0.001 0.000 0.211 158 Q C 2.169 178.211 176.000 0.070 0.000 1.009 158 Q CA 2.347 58.188 55.803 0.064 0.000 0.866 158 Q CB -0.170 28.608 28.738 0.067 0.000 0.945 158 Q HN 0.291 nan 8.270 nan 0.000 0.414 159 K N -0.972 119.489 120.400 0.102 0.000 2.044 159 K HA -0.171 4.149 4.320 0.001 0.000 0.210 159 K C 1.931 178.631 176.600 0.167 0.000 1.049 159 K CA 1.763 58.092 56.287 0.071 0.000 0.927 159 K CB -0.205 32.295 32.500 -0.000 0.000 0.713 159 K HN 0.213 nan 8.250 nan 0.000 0.443 160 V N 1.766 121.806 119.914 0.209 0.000 2.295 160 V HA -0.266 3.854 4.120 0.001 0.000 0.246 160 V C 2.369 178.506 176.094 0.071 0.000 1.049 160 V CA 1.723 64.162 62.300 0.231 0.000 1.024 160 V CB -0.392 31.648 31.823 0.363 0.000 0.648 160 V HN 0.329 nan 8.190 nan 0.000 0.447 161 L N -0.192 121.047 121.223 0.026 0.000 2.083 161 L HA -0.179 4.162 4.340 0.001 0.000 0.209 161 L C 2.294 179.114 176.870 -0.082 0.000 1.083 161 L CA 1.448 56.236 54.840 -0.086 0.000 0.752 161 L CB -0.721 41.259 42.059 -0.131 0.000 0.899 161 L HN 0.345 nan 8.230 nan 0.000 0.433 162 D N 0.158 120.541 120.400 -0.029 0.000 2.219 162 D HA -0.094 4.546 4.640 0.001 0.000 0.205 162 D C 2.143 178.429 176.300 -0.023 0.000 0.970 162 D CA 1.276 55.259 54.000 -0.029 0.000 0.851 162 D CB 0.117 40.911 40.800 -0.011 0.000 0.943 162 D HN 0.305 nan 8.370 nan 0.000 0.488 163 A N 0.374 123.201 122.820 0.012 0.000 2.119 163 A HA 0.014 4.335 4.320 0.001 0.000 0.216 163 A C 2.228 179.770 177.584 -0.071 0.000 1.152 163 A CA 0.209 52.262 52.037 0.028 0.000 0.708 163 A CB -0.454 18.667 19.000 0.203 0.000 0.805 163 A HN 0.180 nan 8.150 nan 0.000 0.460 164 L N -0.185 120.946 121.223 -0.154 0.000 2.131 164 L HA -0.259 4.082 4.340 0.001 0.000 0.210 164 L C 2.721 179.507 176.870 -0.140 0.000 1.092 164 L CA 1.552 56.258 54.840 -0.224 0.000 0.759 164 L CB -0.624 41.262 42.059 -0.288 0.000 0.903 164 L HN 0.606 nan 8.230 nan 0.000 0.435 165 Q N 0.413 120.154 119.800 -0.098 0.000 2.364 165 Q HA -0.110 4.230 4.340 0.001 0.000 0.209 165 Q C 1.802 177.768 176.000 -0.057 0.000 0.977 165 Q CA 1.564 57.324 55.803 -0.072 0.000 0.885 165 Q CB -0.612 28.091 28.738 -0.058 0.000 0.941 165 Q HN 0.364 nan 8.270 nan 0.000 0.464 166 A N 0.971 123.759 122.820 -0.054 0.000 2.238 166 A HA 0.327 4.648 4.320 0.001 0.000 0.210 166 A C 1.210 178.769 177.584 -0.042 0.000 1.179 166 A CA 0.340 52.354 52.037 -0.038 0.000 0.827 166 A CB -0.167 18.821 19.000 -0.021 0.000 0.856 166 A HN 0.574 nan 8.150 nan 0.000 0.488 167 I N -5.519 115.014 120.570 -0.063 0.000 2.913 167 I HA 0.361 4.531 4.170 0.001 0.000 0.334 167 I C 0.570 176.647 176.117 -0.067 0.000 1.449 167 I CA -0.565 60.698 61.300 -0.061 0.000 0.867 167 I CB 0.624 38.583 38.000 -0.069 0.000 1.918 167 I HN -0.275 nan 8.210 nan 0.000 0.556 168 K N 1.511 121.876 120.400 -0.057 0.000 2.097 168 K HA -0.004 4.317 4.320 0.001 0.000 0.206 168 K C 0.990 177.569 176.600 -0.035 0.000 1.049 168 K CA 1.552 57.809 56.287 -0.050 0.000 0.933 168 K CB -0.372 32.103 32.500 -0.042 0.000 0.717 168 K HN 0.721 nan 8.250 nan 0.000 0.442 169 T N -1.297 113.237 114.554 -0.034 0.000 2.940 169 T HA 0.313 4.664 4.350 0.001 0.000 0.288 169 T C -0.121 174.556 174.700 -0.040 0.000 1.033 169 T CA -1.031 61.050 62.100 -0.031 0.000 1.033 169 T CB 2.335 71.186 68.868 -0.027 0.000 1.079 169 T HN -0.042 nan 8.240 nan 0.000 0.496 170 K N 0.333 120.706 120.400 -0.046 0.000 2.491 170 K HA 0.288 4.608 4.320 0.001 0.000 0.279 170 K C 1.422 177.989 176.600 -0.056 0.000 1.026 170 K CA 1.342 57.591 56.287 -0.063 0.000 1.070 170 K CB -0.707 31.750 32.500 -0.071 0.000 0.887 170 K HN 1.101 nan 8.250 nan 0.000 0.481 171 G N 3.303 112.065 108.800 -0.063 0.000 2.258 171 G HA2 -0.257 3.704 3.960 0.001 0.000 0.233 171 G HA3 -0.257 3.704 3.960 0.001 0.000 0.233 171 G C -0.250 174.628 174.900 -0.037 0.000 1.006 171 G CA 0.006 45.078 45.100 -0.048 0.000 0.620 171 G HN 0.604 nan 8.290 nan 0.000 0.511 172 K N 1.369 121.747 120.400 -0.037 0.000 2.295 172 K HA 0.483 4.804 4.320 0.001 0.000 0.270 172 K C 0.717 177.300 176.600 -0.028 0.000 1.011 172 K CA 0.250 56.519 56.287 -0.029 0.000 0.953 172 K CB 0.546 33.027 32.500 -0.031 0.000 0.956 172 K HN 0.702 nan 8.250 nan 0.000 0.477 173 R N -0.285 120.205 120.500 -0.018 0.000 2.739 173 R HA 0.787 5.127 4.340 0.001 0.000 0.271 173 R C -1.753 174.547 176.300 -0.000 0.000 1.010 173 R CA -1.080 55.014 56.100 -0.010 0.000 0.897 173 R CB 1.828 32.125 30.300 -0.004 0.000 1.236 173 R HN 0.568 nan 8.270 nan 0.000 0.466 174 A N 1.613 124.441 122.820 0.013 0.000 2.594 174 A HA 0.678 4.999 4.320 0.001 0.000 0.295 174 A C -2.920 174.698 177.584 0.056 0.000 1.071 174 A CA -1.746 50.308 52.037 0.028 0.000 0.685 174 A CB 2.063 21.080 19.000 0.027 0.000 1.285 174 A HN 0.539 nan 8.150 nan 0.000 0.405 175 P HA 0.393 nan 4.420 nan 0.000 0.268 175 P C -1.131 176.239 177.300 0.116 0.000 1.205 175 P CA 0.502 63.639 63.100 0.060 0.000 0.771 175 P CB 0.141 31.857 31.700 0.027 0.000 0.858 176 F N 2.810 122.724 119.950 -0.059 0.000 2.828 176 F HA 0.363 4.891 4.527 0.001 0.000 0.355 176 F C -0.437 175.329 175.800 -0.057 0.000 1.200 176 F CA -0.035 57.922 58.000 -0.071 0.000 1.062 176 F CB 0.829 39.758 39.000 -0.119 0.000 1.351 176 F HN 0.251 nan 8.300 nan 0.000 0.504 177 T N 0.824 115.261 114.554 -0.196 0.000 2.926 177 T HA 0.380 4.730 4.350 0.001 0.000 0.289 177 T C -0.087 174.574 174.700 -0.065 0.000 1.054 177 T CA -0.990 61.068 62.100 -0.070 0.000 1.015 177 T CB 1.503 70.355 68.868 -0.025 0.000 1.167 177 T HN 0.621 nan 8.240 nan 0.000 0.526 178 N N -0.099 118.635 118.700 0.057 0.000 2.642 178 N HA -0.188 4.552 4.740 0.001 0.000 0.269 178 N C -1.417 174.217 175.510 0.207 0.000 1.073 178 N CA 0.418 53.530 53.050 0.103 0.000 0.748 178 N CB -1.631 36.884 38.487 0.048 0.000 0.894 178 N HN 0.732 nan 8.380 nan 0.000 0.548 179 F N 1.171 121.199 119.950 0.129 0.000 2.588 179 F HA 0.345 4.872 4.527 0.000 0.000 0.318 179 F C -1.096 174.921 175.800 0.362 0.000 1.155 179 F CA -1.230 56.910 58.000 0.232 0.000 0.967 179 F CB 1.431 40.638 39.000 0.345 0.000 1.236 179 F HN 0.126 nan 8.300 nan 0.000 0.455 180 D N 8.098 128.232 120.400 -0.444 0.000 2.427 180 D HA 0.353 4.993 4.640 0.001 0.000 0.226 180 D C -1.877 174.081 176.300 -0.570 0.000 1.076 180 D CA -2.477 51.374 54.000 -0.247 0.000 0.849 180 D CB 2.030 42.755 40.800 -0.125 0.000 1.052 180 D HN 0.275 nan 8.370 nan 0.000 0.515 181 P HA -0.129 nan 4.420 nan 0.000 0.228 181 P C 1.062 178.305 177.300 -0.095 0.000 1.151 181 P CA 0.541 63.491 63.100 -0.249 0.000 0.770 181 P CB 0.133 31.681 31.700 -0.254 0.000 0.786 182 S N -0.350 115.409 115.700 0.098 0.000 2.507 182 S HA -0.105 4.366 4.470 0.001 0.000 0.235 182 S C 1.808 176.381 174.600 -0.046 0.000 0.988 182 S CA 1.542 59.766 58.200 0.040 0.000 0.944 182 S CB -1.892 61.253 63.200 -0.091 0.000 0.762 182 S HN 0.337 nan 8.310 nan 0.000 0.526 183 T N 0.076 114.568 114.554 -0.103 0.000 3.072 183 T HA 0.196 4.546 4.350 0.001 0.000 0.266 183 T C 1.478 176.184 174.700 0.009 0.000 1.127 183 T CA 0.529 62.590 62.100 -0.066 0.000 1.107 183 T CB -0.587 68.214 68.868 -0.113 0.000 0.910 183 T HN 0.456 nan 8.240 nan 0.000 0.513 184 L N -0.130 121.102 121.223 0.014 0.000 2.529 184 L HA 0.391 4.732 4.340 0.001 0.000 0.223 184 L C 0.903 177.810 176.870 0.063 0.000 1.113 184 L CA -0.100 54.787 54.840 0.079 0.000 0.861 184 L CB -0.234 41.866 42.059 0.069 0.000 1.012 184 L HN 0.235 nan 8.230 nan 0.000 0.461 185 L N 1.098 122.337 121.223 0.027 0.000 2.464 185 L HA 0.213 4.553 4.340 0.001 0.000 0.264 185 L C -1.731 175.154 176.870 0.025 0.000 1.199 185 L CA -1.735 53.121 54.840 0.026 0.000 0.818 185 L CB -0.089 41.971 42.059 0.002 0.000 1.102 185 L HN -0.119 nan 8.230 nan 0.000 0.473 186 P HA 0.029 nan 4.420 nan 0.000 0.274 186 P C 0.333 177.630 177.300 -0.006 0.000 1.246 186 P CA -0.372 62.737 63.100 0.015 0.000 0.795 186 P CB 1.056 32.761 31.700 0.009 0.000 1.006 187 S N 0.432 116.127 115.700 -0.009 0.000 2.359 187 S HA -0.087 4.383 4.470 0.001 0.000 0.224 187 S C 1.138 175.719 174.600 -0.033 0.000 1.035 187 S CA 1.300 59.489 58.200 -0.019 0.000 1.018 187 S CB -0.473 62.718 63.200 -0.015 0.000 0.876 187 S HN 0.664 nan 8.310 nan 0.000 0.448 188 S N 0.133 115.805 115.700 -0.046 0.000 2.525 188 S HA 0.468 4.938 4.470 0.001 0.000 0.278 188 S C 0.089 174.652 174.600 -0.063 0.000 1.234 188 S CA -0.691 57.469 58.200 -0.066 0.000 1.058 188 S CB 0.757 63.893 63.200 -0.106 0.000 0.983 188 S HN 0.435 nan 8.310 nan 0.000 0.495 189 L N 3.274 124.473 121.223 -0.040 0.000 2.928 189 L HA 0.318 4.658 4.340 0.001 0.000 0.246 189 L C -0.140 176.777 176.870 0.078 0.000 1.239 189 L CA -0.384 54.460 54.840 0.006 0.000 1.035 189 L CB -0.060 42.006 42.059 0.011 0.000 1.360 189 L HN 0.552 nan 8.230 nan 0.000 0.529 190 D N 1.768 122.123 120.400 -0.075 0.000 2.443 190 D HA 0.253 4.894 4.640 0.001 0.000 0.239 190 D C -0.195 176.042 176.300 -0.105 0.000 1.136 190 D CA 0.781 54.678 54.000 -0.171 0.000 0.879 190 D CB 0.902 41.337 40.800 -0.609 0.000 1.195 190 D HN 0.052 nan 8.370 nan 0.000 0.443 191 F N -1.136 118.754 119.950 -0.100 0.000 2.745 191 F HA 0.662 5.189 4.527 0.000 0.000 0.316 191 F C -1.585 174.197 175.800 -0.030 0.000 1.155 191 F CA -1.332 56.605 58.000 -0.106 0.000 0.937 191 F CB 1.176 40.166 39.000 -0.017 0.000 1.361 191 F HN 0.137 nan 8.300 nan 0.000 0.472 192 W N 0.468 122.002 121.300 0.390 0.000 2.706 192 W HA 0.651 5.311 4.660 -0.000 0.000 0.346 192 W C -0.817 175.951 176.519 0.416 0.000 1.071 192 W CA -0.825 56.663 57.345 0.239 0.000 1.206 192 W CB 2.089 31.669 29.460 0.200 0.000 1.413 192 W HN 0.743 nan 8.180 nan 0.000 0.542 193 T N 2.018 116.902 114.554 0.550 0.000 2.923 193 T HA 0.656 5.006 4.350 0.001 0.000 0.311 193 T C -1.782 173.160 174.700 0.404 0.000 1.183 193 T CA -0.227 62.135 62.100 0.436 0.000 1.020 193 T CB 1.370 70.434 68.868 0.327 0.000 1.165 193 T HN 0.330 nan 8.240 nan 0.000 0.482 194 Y N 1.722 122.150 120.300 0.213 0.000 2.624 194 Y HA 0.776 5.327 4.550 0.001 0.000 0.334 194 Y C -3.261 172.768 175.900 0.215 0.000 1.155 194 Y CA -2.524 55.677 58.100 0.170 0.000 1.046 194 Y CB 0.690 39.234 38.460 0.140 0.000 1.316 194 Y HN 0.396 nan 8.280 nan 0.000 0.457 195 P HA 0.487 nan 4.420 nan 0.000 0.287 195 P C -0.486 176.890 177.300 0.126 0.000 1.281 195 P CA 0.391 63.529 63.100 0.064 0.000 0.781 195 P CB 1.853 33.624 31.700 0.117 0.000 0.903 196 G N 1.936 110.795 108.800 0.098 0.000 3.107 196 G HA2 0.668 4.628 3.960 0.001 0.000 0.233 196 G HA3 0.668 4.628 3.960 0.001 0.000 0.233 196 G C -0.860 174.206 174.900 0.278 0.000 1.168 196 G CA -0.370 44.903 45.100 0.289 0.000 0.801 196 G HN 0.640 nan 8.290 nan 0.000 0.605 197 S N -1.624 114.312 115.700 0.393 0.000 2.794 197 S HA 0.712 5.183 4.470 0.001 0.000 0.299 197 S C -0.675 174.121 174.600 0.326 0.000 1.179 197 S CA -0.767 57.593 58.200 0.267 0.000 0.838 197 S CB 0.909 64.213 63.200 0.174 0.000 1.206 197 S HN 0.592 nan 8.310 nan 0.000 0.523 198 L N 1.597 122.902 121.223 0.136 0.000 2.439 198 L HA 0.296 4.637 4.340 0.001 0.000 0.269 198 L C 1.747 178.639 176.870 0.038 0.000 1.179 198 L CA -0.038 54.830 54.840 0.046 0.000 0.828 198 L CB 0.822 42.794 42.059 -0.145 0.000 1.106 198 L HN 1.085 nan 8.230 nan 0.000 0.467 199 T N -2.625 111.972 114.554 0.073 0.000 3.129 199 T HA 0.076 4.426 4.350 0.001 0.000 0.251 199 T C 0.108 174.881 174.700 0.122 0.000 1.117 199 T CA 0.127 62.295 62.100 0.112 0.000 1.034 199 T CB -0.523 68.433 68.868 0.147 0.000 0.968 199 T HN 0.793 nan 8.240 nan 0.000 0.526 200 H N -2.807 116.154 119.070 -0.182 0.000 3.008 200 H HA 0.682 5.239 4.556 0.001 0.000 0.354 200 H C -3.543 171.054 175.328 -1.218 0.000 1.252 200 H CA -2.859 52.667 56.048 -0.870 0.000 1.117 200 H CB -0.008 29.285 29.762 -0.782 0.000 1.857 200 H HN -0.224 nan 8.280 nan 0.000 0.547 201 P HA -0.051 nan 4.420 nan 0.000 0.264 201 P C -1.703 175.022 177.300 -0.958 0.000 1.179 201 P CA -0.613 61.419 63.100 -1.780 0.000 0.763 201 P CB 0.373 30.313 31.700 -2.934 0.000 0.806 202 P HA -0.035 nan 4.420 nan 0.000 0.239 202 P C 0.394 177.197 177.300 -0.829 0.000 1.184 202 P CA 0.547 63.109 63.100 -0.896 0.000 0.760 202 P CB -0.096 30.965 31.700 -1.066 0.000 0.884 203 L N -3.923 116.904 121.223 -0.660 0.000 4.179 203 L HA -0.236 4.104 4.340 0.001 0.000 0.418 203 L C -0.152 176.627 176.870 -0.152 0.000 1.168 203 L CA 0.050 54.675 54.840 -0.359 0.000 0.972 203 L CB -2.831 39.051 42.059 -0.296 0.000 2.005 203 L HN 0.027 nan 8.230 nan 0.000 0.935 204 Y N 1.022 121.270 120.300 -0.086 0.000 2.810 204 Y HA -0.006 4.547 4.550 0.004 0.000 0.332 204 Y C 1.571 177.467 175.900 -0.006 0.000 1.243 204 Y CA -0.048 58.026 58.100 -0.042 0.000 1.537 204 Y CB 0.093 38.518 38.460 -0.058 0.000 1.265 204 Y HN 0.147 nan 8.280 nan 0.000 0.572 205 E N 1.467 121.780 120.200 0.189 0.000 2.110 205 E HA 0.102 4.452 4.350 0.001 0.000 0.300 205 E C 0.174 176.836 176.600 0.104 0.000 1.278 205 E CA 0.082 56.565 56.400 0.137 0.000 1.365 205 E CB -0.114 29.657 29.700 0.120 0.000 1.283 205 E HN 0.612 nan 8.360 nan 0.000 0.490 206 S N -1.029 114.728 115.700 0.094 0.000 2.730 206 S HA 0.162 4.632 4.470 0.001 0.000 0.244 206 S C 0.333 174.948 174.600 0.026 0.000 1.022 206 S CA -0.476 57.752 58.200 0.047 0.000 1.014 206 S CB 0.479 63.682 63.200 0.006 0.000 0.963 206 S HN 0.038 nan 8.310 nan 0.000 0.540 207 V N 2.330 122.238 119.914 -0.011 0.000 2.435 207 V HA 0.471 4.591 4.120 0.001 0.000 0.290 207 V C -0.111 175.860 176.094 -0.206 0.000 1.030 207 V CA -0.381 61.810 62.300 -0.182 0.000 0.881 207 V CB 1.479 33.044 31.823 -0.430 0.000 0.983 207 V HN 0.342 nan 8.190 nan 0.000 0.445 208 T N 4.697 119.124 114.554 -0.211 0.000 2.762 208 T HA 0.310 4.660 4.350 0.001 0.000 0.303 208 T C -0.497 174.046 174.700 -0.261 0.000 0.977 208 T CA -0.085 61.941 62.100 -0.124 0.000 0.961 208 T CB 0.068 68.990 68.868 0.089 0.000 0.944 208 T HN 0.560 nan 8.240 nan 0.000 0.481 209 W N 3.655 124.782 121.300 -0.289 0.000 2.261 209 W HA 0.499 5.160 4.660 0.001 0.000 0.323 209 W C -0.028 176.417 176.519 -0.122 0.000 1.243 209 W CA -0.894 56.292 57.345 -0.264 0.000 1.210 209 W CB 0.636 29.802 29.460 -0.489 0.000 1.149 209 W HN 0.313 nan 8.180 nan 0.000 0.562 210 I N 6.154 126.833 120.570 0.182 0.000 2.466 210 I HA 0.203 4.373 4.170 0.001 0.000 0.279 210 I C -0.729 175.529 176.117 0.236 0.000 1.033 210 I CA -1.062 60.302 61.300 0.107 0.000 1.123 210 I CB 0.412 38.306 38.000 -0.176 0.000 1.237 210 I HN 0.183 nan 8.210 nan 0.000 0.460 211 I N 5.000 125.787 120.570 0.361 0.000 2.312 211 I HA 0.254 4.424 4.170 0.001 0.000 0.290 211 I C 0.504 176.834 176.117 0.355 0.000 1.008 211 I CA -0.388 61.112 61.300 0.333 0.000 1.226 211 I CB 1.291 39.497 38.000 0.343 0.000 1.371 211 I HN 0.425 nan 8.210 nan 0.000 0.468 212 C N 6.245 125.669 119.300 0.208 0.000 2.653 212 C HA 0.052 4.513 4.460 0.001 0.000 0.421 212 C C 2.188 177.171 174.990 -0.011 0.000 1.334 212 C CA -0.462 58.607 59.018 0.085 0.000 1.885 212 C CB 0.421 28.190 27.740 0.048 0.000 2.645 212 C HN 0.819 nan 8.230 nan 0.000 0.601 213 K N 1.393 121.595 120.400 -0.330 0.000 2.155 213 K HA -0.048 4.272 4.320 0.001 0.000 0.203 213 K C 0.575 177.064 176.600 -0.185 0.000 1.052 213 K CA 1.251 57.199 56.287 -0.566 0.000 0.948 213 K CB 0.185 32.018 32.500 -1.112 0.000 0.728 213 K HN 0.694 nan 8.250 nan 0.000 0.448 214 E N 1.627 121.733 120.200 -0.157 0.000 2.266 214 E HA 0.078 4.428 4.350 0.001 0.000 0.277 214 E C -0.144 176.455 176.600 -0.002 0.000 1.018 214 E CA -0.215 56.148 56.400 -0.062 0.000 0.840 214 E CB 1.715 31.370 29.700 -0.076 0.000 1.082 214 E HN 0.252 nan 8.360 nan 0.000 0.395 215 S N 1.872 117.597 115.700 0.041 0.000 2.730 215 S HA 0.757 5.227 4.470 0.001 0.000 0.284 215 S C 0.491 175.147 174.600 0.093 0.000 1.153 215 S CA -0.868 57.370 58.200 0.062 0.000 0.995 215 S CB 0.775 64.052 63.200 0.129 0.000 1.058 215 S HN 0.504 nan 8.310 nan 0.000 0.552 216 I N -1.858 118.785 120.570 0.121 0.000 2.957 216 I HA 0.745 4.916 4.170 0.001 0.000 0.310 216 I C -0.065 176.142 176.117 0.150 0.000 1.063 216 I CA -0.918 60.457 61.300 0.126 0.000 1.033 216 I CB 1.928 40.010 38.000 0.136 0.000 1.230 216 I HN 0.617 nan 8.210 nan 0.000 0.447 217 S N 1.730 117.505 115.700 0.126 0.000 2.693 217 S HA 0.797 5.268 4.470 0.001 0.000 0.276 217 S C -0.793 173.872 174.600 0.107 0.000 1.192 217 S CA -0.460 57.810 58.200 0.116 0.000 0.994 217 S CB 1.652 64.902 63.200 0.083 0.000 1.012 217 S HN 0.735 nan 8.310 nan 0.000 0.550 218 V N 2.037 121.999 119.914 0.080 0.000 3.036 218 V HA 0.578 4.698 4.120 0.001 0.000 0.288 218 V C -0.541 175.554 176.094 0.002 0.000 1.407 218 V CA -0.250 62.070 62.300 0.032 0.000 0.983 218 V CB 1.945 33.800 31.823 0.054 0.000 1.128 218 V HN 1.141 nan 8.190 nan 0.000 0.439 219 S N 3.359 119.030 115.700 -0.049 0.000 2.672 219 S HA 0.441 4.911 4.470 0.001 0.000 0.276 219 S C 1.396 175.952 174.600 -0.073 0.000 1.207 219 S CA 0.159 58.330 58.200 -0.048 0.000 1.002 219 S CB 1.556 64.723 63.200 -0.055 0.000 0.998 219 S HN 1.784 nan 8.310 nan 0.000 0.542 220 S N 0.841 116.512 115.700 -0.048 0.000 2.383 220 S HA -0.158 4.312 4.470 0.001 0.000 0.229 220 S C 1.279 175.825 174.600 -0.091 0.000 1.030 220 S CA 1.318 59.489 58.200 -0.049 0.000 1.002 220 S CB -0.807 62.379 63.200 -0.023 0.000 0.829 220 S HN 0.787 nan 8.310 nan 0.000 0.467 221 E N 1.641 121.780 120.200 -0.101 0.000 2.152 221 E HA -0.004 4.347 4.350 0.001 0.000 0.192 221 E C 2.325 178.800 176.600 -0.207 0.000 0.983 221 E CA 1.013 57.337 56.400 -0.126 0.000 0.818 221 E CB -0.373 29.268 29.700 -0.099 0.000 0.758 221 E HN 0.684 nan 8.360 nan 0.000 0.467 222 Q N -0.065 119.585 119.800 -0.249 0.000 2.119 222 Q HA -0.039 4.302 4.340 0.001 0.000 0.201 222 Q C 2.136 177.744 176.000 -0.654 0.000 0.972 222 Q CA 0.821 56.376 55.803 -0.415 0.000 0.847 222 Q CB -0.065 28.450 28.738 -0.372 0.000 0.903 222 Q HN 0.296 nan 8.270 nan 0.000 0.433 223 L N 0.124 121.071 121.223 -0.460 0.000 2.093 223 L HA -0.148 4.192 4.340 0.001 0.000 0.208 223 L C 2.485 179.130 176.870 -0.374 0.000 1.085 223 L CA 0.837 55.419 54.840 -0.429 0.000 0.755 223 L CB -0.556 41.421 42.059 -0.136 0.000 0.904 223 L HN 0.201 nan 8.230 nan 0.000 0.435 224 A N -0.553 122.111 122.820 -0.259 0.000 1.972 224 A HA -0.247 4.074 4.320 0.001 0.000 0.219 224 A C 2.229 179.676 177.584 -0.228 0.000 1.169 224 A CA 1.471 53.398 52.037 -0.183 0.000 0.635 224 A CB -0.395 18.530 19.000 -0.124 0.000 0.810 224 A HN 0.481 nan 8.150 nan 0.000 0.446 225 Q N -1.531 118.074 119.800 -0.326 0.000 2.124 225 Q HA -0.144 4.196 4.340 0.001 0.000 0.202 225 Q C 1.792 177.618 176.000 -0.290 0.000 0.977 225 Q CA 1.333 56.951 55.803 -0.308 0.000 0.850 225 Q CB -0.272 28.247 28.738 -0.366 0.000 0.901 225 Q HN 0.694 nan 8.270 nan 0.000 0.429 226 F N 0.866 120.487 119.950 -0.547 0.000 2.102 226 F HA -0.136 4.391 4.527 0.001 0.000 0.298 226 F C 2.182 177.553 175.800 -0.716 0.000 1.105 226 F CA 1.191 58.632 58.000 -0.931 0.000 1.239 226 F CB -0.516 37.388 39.000 -1.826 0.000 0.991 226 F HN 0.007 nan 8.300 nan 0.000 0.474 227 R N 0.019 120.322 120.500 -0.328 0.000 2.280 227 R HA -0.052 4.289 4.340 0.001 0.000 0.207 227 R C 2.024 178.336 176.300 0.020 0.000 1.043 227 R CA 1.105 57.195 56.100 -0.017 0.000 1.006 227 R CB -0.581 29.739 30.300 0.034 0.000 0.885 227 R HN 0.338 nan 8.270 nan 0.000 0.467 228 S N 0.105 115.776 115.700 -0.049 0.000 2.527 228 S HA 0.074 4.544 4.470 0.001 0.000 0.222 228 S C 0.955 175.547 174.600 -0.013 0.000 0.985 228 S CA -0.164 58.016 58.200 -0.032 0.000 0.921 228 S CB -0.038 63.121 63.200 -0.068 0.000 0.772 228 S HN 0.106 nan 8.310 nan 0.000 0.529 229 L N 1.746 122.974 121.223 0.008 0.000 2.461 229 L HA 0.320 4.661 4.340 0.001 0.000 0.272 229 L C -0.165 176.738 176.870 0.055 0.000 1.197 229 L CA -0.271 54.586 54.840 0.028 0.000 0.836 229 L CB 0.604 42.716 42.059 0.088 0.000 1.105 229 L HN 0.268 nan 8.230 nan 0.000 0.477 230 L N 1.525 122.764 121.223 0.025 0.000 2.325 230 L HA 0.296 4.636 4.340 0.001 0.000 0.278 230 L C 0.944 177.819 176.870 0.008 0.000 1.023 230 L CA -0.345 54.507 54.840 0.019 0.000 0.811 230 L CB 1.806 43.865 42.059 0.000 0.000 1.249 230 L HN 0.720 nan 8.230 nan 0.000 0.431 231 S N -0.317 115.386 115.700 0.004 0.000 2.528 231 S HA 0.012 4.482 4.470 0.001 0.000 0.219 231 S C 0.591 175.170 174.600 -0.036 0.000 0.985 231 S CA -0.481 57.706 58.200 -0.022 0.000 0.914 231 S CB -0.425 62.763 63.200 -0.020 0.000 0.776 231 S HN 0.783 nan 8.310 nan 0.000 0.526 232 N N 2.148 120.834 118.700 -0.024 0.000 2.434 232 N HA 0.324 5.065 4.740 0.001 0.000 0.266 232 N C 0.160 175.652 175.510 -0.029 0.000 1.223 232 N CA -0.373 52.661 53.050 -0.026 0.000 0.972 232 N CB 1.251 39.728 38.487 -0.016 0.000 1.207 232 N HN 0.185 nan 8.380 nan 0.000 0.525 233 V N -2.762 117.135 119.914 -0.029 0.000 2.904 233 V HA 0.295 4.415 4.120 0.001 0.000 0.305 233 V C 0.604 176.685 176.094 -0.022 0.000 1.067 233 V CA -1.012 61.272 62.300 -0.028 0.000 1.044 233 V CB 0.449 32.255 31.823 -0.027 0.000 1.050 233 V HN 0.841 nan 8.190 nan 0.000 0.475 234 E N 1.519 121.706 120.200 -0.021 0.000 2.502 234 E HA 0.326 4.676 4.350 0.001 0.000 0.261 234 E C 1.246 177.837 176.600 -0.015 0.000 0.974 234 E CA 1.195 57.584 56.400 -0.018 0.000 0.936 234 E CB 0.112 29.802 29.700 -0.018 0.000 0.926 234 E HN 1.447 nan 8.360 nan 0.000 0.459 235 G N 4.137 112.929 108.800 -0.013 0.000 2.399 235 G HA2 -0.234 3.726 3.960 0.001 0.000 0.216 235 G HA3 -0.234 3.726 3.960 0.001 0.000 0.216 235 G C -0.046 174.849 174.900 -0.009 0.000 1.096 235 G CA 0.111 45.205 45.100 -0.010 0.000 0.650 235 G HN 0.638 nan 8.290 nan 0.000 0.512 236 D N 0.886 121.280 120.400 -0.010 0.000 2.371 236 D HA 0.435 5.076 4.640 0.001 0.000 0.242 236 D C 0.710 177.006 176.300 -0.006 0.000 1.218 236 D CA -0.223 53.772 54.000 -0.008 0.000 0.945 236 D CB 0.271 41.065 40.800 -0.010 0.000 1.137 236 D HN 0.392 nan 8.370 nan 0.000 0.464 237 N N -0.471 118.227 118.700 -0.004 0.000 2.458 237 N HA 0.190 4.930 4.740 0.001 0.000 0.258 237 N C -0.952 174.557 175.510 -0.001 0.000 1.219 237 N CA -0.308 52.742 53.050 -0.001 0.000 0.902 237 N CB 0.465 38.953 38.487 0.002 0.000 1.076 237 N HN 0.375 nan 8.380 nan 0.000 0.455 238 A N 2.629 125.449 122.820 0.000 0.000 2.520 238 A HA 0.312 4.632 4.320 0.001 0.000 0.245 238 A C -0.490 177.099 177.584 0.008 0.000 1.072 238 A CA -0.194 51.844 52.037 0.002 0.000 0.761 238 A CB 0.139 19.140 19.000 0.002 0.000 1.004 238 A HN 0.514 nan 8.150 nan 0.000 0.499 239 V N 6.105 126.025 119.914 0.010 0.000 2.445 239 V HA 0.249 4.370 4.120 0.001 0.000 0.283 239 V C -2.470 173.641 176.094 0.028 0.000 1.014 239 V CA -1.320 60.991 62.300 0.018 0.000 0.852 239 V CB 1.491 33.321 31.823 0.011 0.000 1.021 239 V HN 0.783 nan 8.190 nan 0.000 0.435 240 P HA 0.119 nan 4.420 nan 0.000 0.266 240 P C 0.053 177.406 177.300 0.087 0.000 1.195 240 P CA 0.072 63.211 63.100 0.064 0.000 0.768 240 P CB 0.477 32.218 31.700 0.068 0.000 0.838 241 M N 3.705 123.391 119.600 0.143 0.000 3.237 241 M HA -0.012 4.468 4.480 0.001 0.000 0.266 241 M C 1.224 177.718 176.300 0.324 0.000 1.456 241 M CA -0.017 55.403 55.300 0.200 0.000 1.593 241 M CB -0.011 32.791 32.600 0.337 0.000 1.129 241 M HN 0.340 nan 8.290 nan 0.000 0.547 242 Q N 1.083 120.977 119.800 0.157 0.000 2.061 242 Q HA -0.125 4.216 4.340 0.001 0.000 0.204 242 Q C 0.048 176.241 176.000 0.321 0.000 0.984 242 Q CA 1.637 57.581 55.803 0.235 0.000 0.846 242 Q CB -0.144 28.717 28.738 0.204 0.000 0.902 242 Q HN 0.850 nan 8.270 nan 0.000 0.421 243 H N -3.081 116.019 119.070 0.050 0.000 3.037 243 H HA 0.443 4.999 4.556 0.000 0.000 0.336 243 H C -0.882 174.093 175.328 -0.590 0.000 1.323 243 H CA -0.836 55.069 56.048 -0.239 0.000 1.159 243 H CB 0.277 29.991 29.762 -0.080 0.000 1.882 243 H HN -0.018 nan 8.280 nan 0.000 0.535 244 N N 0.200 118.437 118.700 -0.773 0.000 2.498 244 N HA 0.079 4.820 4.740 0.001 0.000 0.272 244 N C -1.662 173.399 175.510 -0.747 0.000 1.534 244 N CA -0.593 51.601 53.050 -1.427 0.000 0.873 244 N CB -0.957 36.828 38.487 -1.169 0.000 1.415 244 N HN 0.848 nan 8.380 nan 0.000 0.496 245 N N -0.490 118.047 118.700 -0.273 0.000 2.400 245 N HA 0.306 5.047 4.740 0.001 0.000 0.288 245 N C -0.542 175.053 175.510 0.141 0.000 1.024 245 N CA -0.934 52.122 53.050 0.010 0.000 0.894 245 N CB 1.985 40.475 38.487 0.006 0.000 1.173 245 N HN 0.146 nan 8.380 nan 0.000 0.487 246 R N 2.086 122.696 120.500 0.183 0.000 2.459 246 R HA 0.374 4.715 4.340 0.001 0.000 0.281 246 R C -2.437 173.858 176.300 -0.009 0.000 1.050 246 R CA -1.605 54.567 56.100 0.120 0.000 1.055 246 R CB 0.607 31.011 30.300 0.174 0.000 1.045 246 R HN 0.446 nan 8.270 nan 0.000 0.495 247 P HA 0.021 nan 4.420 nan 0.000 0.272 247 P C -0.761 176.484 177.300 -0.092 0.000 1.230 247 P CA -0.132 62.929 63.100 -0.065 0.000 0.788 247 P CB 0.616 32.269 31.700 -0.077 0.000 0.949 248 T N 0.175 114.668 114.554 -0.101 0.000 2.932 248 T HA 0.152 4.503 4.350 0.001 0.000 0.312 248 T C 0.032 174.668 174.700 -0.108 0.000 1.071 248 T CA -0.577 61.441 62.100 -0.136 0.000 1.128 248 T CB 0.110 68.898 68.868 -0.133 0.000 0.984 248 T HN 0.230 nan 8.240 nan 0.000 0.549 249 Q N 1.744 121.478 119.800 -0.111 0.000 2.248 249 Q HA 0.446 4.786 4.340 0.001 0.000 0.263 249 Q C -2.442 173.515 176.000 -0.072 0.000 1.007 249 Q CA -2.533 53.227 55.803 -0.071 0.000 0.877 249 Q CB 1.110 29.826 28.738 -0.038 0.000 1.315 249 Q HN 0.587 nan 8.270 nan 0.000 0.454 250 P HA -0.032 nan 4.420 nan 0.000 0.264 250 P C 0.560 177.835 177.300 -0.041 0.000 1.193 250 P CA -0.131 62.943 63.100 -0.044 0.000 0.763 250 P CB 0.762 32.447 31.700 -0.026 0.000 0.810 251 L N 3.851 125.038 121.223 -0.060 0.000 2.201 251 L HA -0.084 4.256 4.340 0.001 0.000 0.212 251 L C 1.107 177.971 176.870 -0.011 0.000 1.105 251 L CA 1.265 56.071 54.840 -0.058 0.000 0.775 251 L CB -1.069 40.938 42.059 -0.088 0.000 0.913 251 L HN 0.462 nan 8.230 nan 0.000 0.440 252 K N 0.046 120.441 120.400 -0.008 0.000 3.311 252 K HA -0.253 4.068 4.320 0.001 0.000 0.270 252 K C 1.017 177.626 176.600 0.014 0.000 0.927 252 K CA 0.311 56.602 56.287 0.007 0.000 0.706 252 K CB -2.060 30.452 32.500 0.019 0.000 1.418 252 K HN 0.699 nan 8.250 nan 0.000 0.459 253 G N -0.391 108.412 108.800 0.005 0.000 2.199 253 G HA2 -0.358 3.602 3.960 0.001 0.000 0.254 253 G HA3 -0.358 3.602 3.960 0.001 0.000 0.254 253 G C 0.220 175.133 174.900 0.021 0.000 0.982 253 G CA 0.478 45.584 45.100 0.011 0.000 0.632 253 G HN 0.427 nan 8.290 nan 0.000 0.529 254 R N 0.585 121.104 120.500 0.031 0.000 2.738 254 R HA 0.481 4.822 4.340 0.001 0.000 0.268 254 R C -0.080 176.242 176.300 0.037 0.000 1.062 254 R CA 0.766 56.902 56.100 0.059 0.000 1.158 254 R CB 0.350 30.715 30.300 0.108 0.000 1.046 254 R HN 0.175 nan 8.270 nan 0.000 0.493 255 T N 1.468 116.058 114.554 0.061 0.000 2.797 255 T HA 0.272 4.622 4.350 0.001 0.000 0.279 255 T C -0.530 174.216 174.700 0.076 0.000 0.991 255 T CA -0.633 61.492 62.100 0.042 0.000 0.979 255 T CB 1.613 70.502 68.868 0.035 0.000 0.943 255 T HN 0.134 nan 8.240 nan 0.000 0.444 256 V N 5.030 124.965 119.914 0.035 0.000 2.364 256 V HA 0.368 4.488 4.120 0.001 0.000 0.272 256 V C 0.509 176.656 176.094 0.087 0.000 1.036 256 V CA -0.657 61.689 62.300 0.076 0.000 0.880 256 V CB 0.640 32.428 31.823 -0.058 0.000 0.991 256 V HN 0.695 nan 8.190 nan 0.000 0.460 257 R N 3.043 123.621 120.500 0.130 0.000 2.457 257 R HA 0.790 5.131 4.340 0.001 0.000 0.284 257 R C -0.177 176.164 176.300 0.068 0.000 1.024 257 R CA -0.347 55.785 56.100 0.053 0.000 1.025 257 R CB 1.624 31.926 30.300 0.004 0.000 1.063 257 R HN 0.771 nan 8.270 nan 0.000 0.493 258 A N 0.588 123.352 122.820 -0.092 0.000 2.337 258 A HA 0.305 4.625 4.320 0.001 0.000 0.329 258 A C 0.657 177.944 177.584 -0.496 0.000 1.146 258 A CA -0.691 51.153 52.037 -0.322 0.000 0.800 258 A CB 1.416 20.105 19.000 -0.517 0.000 1.220 258 A HN 0.828 nan 8.150 nan 0.000 0.472 259 S N 0.690 116.002 115.700 -0.648 0.000 2.528 259 S HA 0.279 4.750 4.470 0.001 0.000 0.219 259 S C 0.314 174.866 174.600 -0.080 0.000 0.985 259 S CA 0.418 58.288 58.200 -0.550 0.000 0.914 259 S CB -0.649 61.921 63.200 -1.049 0.000 0.776 259 S HN 1.038 nan 8.310 nan 0.000 0.526 260 F N 0.000 119.869 119.950 -0.134 0.000 2.286 260 F HA 0.000 4.527 4.527 0.001 0.000 0.279 260 F CA 0.000 57.965 58.000 -0.058 0.000 1.383 260 F CB 0.000 38.897 39.000 -0.172 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574