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 3ov2_1_B DATA FIRST_RESID 3 DATA SEQUENCE NLHALRREQR AQGPATIMAI GTATPPNLYE QSTFPDFYFR VTNSDDKQEL DATA SEQUENCE KKKFRRMCEK TMVKKRYLHL TEEILKERPK LCSYKEASFD DRQDIVVEEI DATA SEQUENCE PRLAKEAAEK AIKEWGRPKS EITHLVFCSI SGIDMPGADY RLATLLGLPL DATA SEQUENCE TVNRLMIYSQ ACHMGAAMLR IAKDLAENNR GARVLVVACE ITVLSFRGPN DATA SEQUENCE EGDFEALAGQ AGFGDGAGAV VVGADPLEGI EKPIYEIAAA MQETVAESQG DATA SEQUENCE AVGGHLRAFG WTFYFLNQLP AIIADNLGRS LERALAPLGV REWNDVFWVA DATA SEQUENCE HPGNWAIIDA IEAKLQLSPD KLSTARHVFT EYGNMQSATV YFVMDELRKR DATA SEQUENCE SAVEGRSTTG DGLQWGVLLG FGPGLSIETV VLRSMPLHH 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.551 175.510 0.069 0.000 1.280 3 N CA 0.000 53.088 53.050 0.063 0.000 0.885 3 N CB 0.000 38.517 38.487 0.050 0.000 1.341 4 L N 1.947 123.221 121.223 0.084 0.000 2.395 4 L HA 0.175 4.515 4.340 -0.000 0.000 0.218 4 L C 1.696 178.564 176.870 -0.003 0.000 1.130 4 L CA 1.510 56.372 54.840 0.035 0.000 0.826 4 L CB -0.508 41.559 42.059 0.013 0.000 0.941 4 L HN 0.349 nan 8.230 nan 0.000 0.451 5 H N -1.668 117.407 119.070 0.009 0.000 2.403 5 H HA 0.106 4.662 4.556 -0.000 0.000 0.298 5 H C 2.187 177.521 175.328 0.010 0.000 1.059 5 H CA 1.123 57.177 56.048 0.009 0.000 1.363 5 H CB -0.066 29.701 29.762 0.008 0.000 1.410 5 H HN 0.346 nan 8.280 nan 0.000 0.528 6 A N 0.590 123.486 122.820 0.128 0.000 1.877 6 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 6 A C 2.259 179.869 177.584 0.042 0.000 1.186 6 A CA 1.514 53.592 52.037 0.069 0.000 0.620 6 A CB -0.916 18.117 19.000 0.054 0.000 0.822 6 A HN 0.324 nan 8.150 nan 0.000 0.443 7 L N -0.755 120.487 121.223 0.032 0.000 2.012 7 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 7 L C 2.572 179.444 176.870 0.004 0.000 1.073 7 L CA 2.232 57.081 54.840 0.015 0.000 0.748 7 L CB -0.430 41.635 42.059 0.010 0.000 0.891 7 L HN 0.418 nan 8.230 nan 0.000 0.431 8 R N -0.278 120.214 120.500 -0.014 0.000 2.103 8 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 8 R C 2.401 178.699 176.300 -0.003 0.000 1.132 8 R CA 1.914 57.996 56.100 -0.028 0.000 0.925 8 R CB -0.409 29.840 30.300 -0.085 0.000 0.842 8 R HN 0.231 nan 8.270 nan 0.000 0.430 9 R N 0.076 120.585 120.500 0.014 0.000 2.119 9 R HA -0.194 4.146 4.340 -0.000 0.000 0.246 9 R C 2.345 178.657 176.300 0.020 0.000 1.146 9 R CA 2.071 58.185 56.100 0.023 0.000 0.962 9 R CB -0.359 29.962 30.300 0.035 0.000 0.863 9 R HN 0.468 nan 8.270 nan 0.000 0.442 10 E N 0.329 120.540 120.200 0.019 0.000 2.051 10 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 10 E C 1.935 178.546 176.600 0.017 0.000 0.991 10 E CA 1.208 57.619 56.400 0.018 0.000 0.799 10 E CB 0.068 29.779 29.700 0.018 0.000 0.748 10 E HN 0.436 nan 8.360 nan 0.000 0.449 11 Q N 0.169 119.978 119.800 0.015 0.000 2.408 11 Q HA 0.021 4.361 4.340 -0.000 0.000 0.205 11 Q C 0.513 176.525 176.000 0.019 0.000 0.919 11 Q CA -0.021 55.792 55.803 0.017 0.000 0.932 11 Q CB 0.292 29.038 28.738 0.014 0.000 1.058 11 Q HN 0.138 nan 8.270 nan 0.000 0.517 12 R N -0.070 120.439 120.500 0.015 0.000 2.532 12 R HA 0.672 5.012 4.340 -0.000 0.000 0.272 12 R C -0.479 175.832 176.300 0.017 0.000 1.032 12 R CA -0.313 55.796 56.100 0.014 0.000 1.089 12 R CB 0.733 31.038 30.300 0.008 0.000 1.098 12 R HN -0.139 nan 8.270 nan 0.000 0.526 13 A N 0.908 123.738 122.820 0.016 0.000 2.272 13 A HA 0.080 4.400 4.320 -0.000 0.000 0.275 13 A C 0.727 178.322 177.584 0.018 0.000 1.096 13 A CA -0.352 51.696 52.037 0.018 0.000 0.822 13 A CB 1.043 20.052 19.000 0.015 0.000 1.088 13 A HN 0.963 nan 8.150 nan 0.000 0.495 14 Q N 0.331 120.143 119.800 0.020 0.000 2.263 14 Q HA 0.281 4.621 4.340 -0.000 0.000 0.196 14 Q C 1.015 177.028 176.000 0.023 0.000 0.965 14 Q CA 1.211 57.026 55.803 0.021 0.000 0.851 14 Q CB -0.195 28.556 28.738 0.022 0.000 0.948 14 Q HN 0.914 nan 8.270 nan 0.000 0.516 15 G N 0.707 109.522 108.800 0.024 0.000 2.532 15 G HA2 0.499 4.459 3.960 -0.000 0.000 0.291 15 G HA3 0.499 4.459 3.960 -0.000 0.000 0.291 15 G C -2.435 172.482 174.900 0.027 0.000 1.349 15 G CA -1.151 43.966 45.100 0.027 0.000 1.038 15 G HN 0.283 nan 8.290 nan 0.000 0.518 16 P HA 0.402 nan 4.420 nan 0.000 0.279 16 P C -0.221 177.096 177.300 0.029 0.000 1.252 16 P CA -0.200 62.921 63.100 0.035 0.000 0.811 16 P CB 1.118 32.850 31.700 0.053 0.000 1.035 17 A N 1.746 124.579 122.820 0.022 0.000 2.483 17 A HA 0.473 4.793 4.320 -0.000 0.000 0.238 17 A C 0.640 178.243 177.584 0.031 0.000 1.070 17 A CA 0.508 52.554 52.037 0.014 0.000 0.770 17 A CB -0.761 18.239 19.000 0.001 0.000 1.008 17 A HN 0.706 nan 8.150 nan 0.000 0.497 18 T N -0.426 114.144 114.554 0.027 0.000 2.900 18 T HA 0.631 4.981 4.350 -0.000 0.000 0.295 18 T C -0.489 174.234 174.700 0.039 0.000 1.044 18 T CA -0.581 61.547 62.100 0.046 0.000 0.995 18 T CB 0.757 69.650 68.868 0.040 0.000 1.072 18 T HN 0.416 nan 8.240 nan 0.000 0.473 19 I N 3.174 123.793 120.570 0.080 0.000 2.337 19 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 19 I C 1.231 177.374 176.117 0.044 0.000 1.046 19 I CA -0.383 60.963 61.300 0.077 0.000 1.324 19 I CB 0.816 38.925 38.000 0.181 0.000 1.409 19 I HN 0.679 nan 8.210 nan 0.000 0.494 20 M N 5.414 125.012 119.600 -0.003 0.000 2.414 20 M HA 0.410 4.890 4.480 -0.000 0.000 0.251 20 M C 0.258 176.583 176.300 0.041 0.000 1.116 20 M CA 0.177 55.492 55.300 0.025 0.000 1.056 20 M CB 0.572 33.200 32.600 0.046 0.000 1.388 20 M HN 0.707 nan 8.290 nan 0.000 0.487 21 A N 0.871 123.691 122.820 -0.000 0.000 2.590 21 A HA 0.749 5.069 4.320 -0.000 0.000 0.294 21 A C -1.678 175.899 177.584 -0.011 0.000 1.046 21 A CA -0.691 51.352 52.037 0.011 0.000 0.684 21 A CB 1.207 20.230 19.000 0.038 0.000 1.279 21 A HN 0.199 nan 8.150 nan 0.000 0.415 22 I N 0.721 121.286 120.570 -0.008 0.000 2.569 22 I HA 0.667 4.837 4.170 -0.000 0.000 0.290 22 I C 0.368 176.445 176.117 -0.067 0.000 1.088 22 I CA -0.525 60.763 61.300 -0.021 0.000 1.047 22 I CB 2.679 40.694 38.000 0.025 0.000 1.237 22 I HN 0.919 nan 8.210 nan 0.000 0.421 23 G N 2.500 111.231 108.800 -0.114 0.000 2.571 23 G HA2 0.801 4.761 3.960 -0.000 0.000 0.304 23 G HA3 0.801 4.761 3.960 -0.000 0.000 0.304 23 G C -0.985 173.773 174.900 -0.236 0.000 1.314 23 G CA -0.533 44.478 45.100 -0.147 0.000 0.975 23 G HN 0.612 nan 8.290 nan 0.000 0.485 24 T N -2.242 112.129 114.554 -0.305 0.000 2.864 24 T HA 0.910 5.259 4.350 -0.000 0.000 0.299 24 T C -0.523 174.020 174.700 -0.262 0.000 1.166 24 T CA -0.323 61.480 62.100 -0.495 0.000 1.007 24 T CB 2.040 70.136 68.868 -1.287 0.000 1.219 24 T HN 2.136 nan 8.240 nan 0.000 0.506 25 A N 1.011 123.777 122.820 -0.089 0.000 2.599 25 A HA 0.875 5.195 4.320 -0.000 0.000 0.294 25 A C -0.211 177.485 177.584 0.187 0.000 1.055 25 A CA -0.425 51.637 52.037 0.043 0.000 0.683 25 A CB 1.189 20.196 19.000 0.011 0.000 1.278 25 A HN 1.784 nan 8.150 nan 0.000 0.412 26 T N -0.765 113.854 114.554 0.108 0.000 2.887 26 T HA 0.873 5.223 4.350 -0.000 0.000 0.292 26 T C -3.054 171.709 174.700 0.105 0.000 1.087 26 T CA -1.960 60.205 62.100 0.109 0.000 1.009 26 T CB 1.344 70.205 68.868 -0.011 0.000 1.203 26 T HN 0.374 nan 8.240 nan 0.000 0.518 27 P HA 0.238 nan 4.420 nan 0.000 0.270 27 P C -1.829 175.592 177.300 0.201 0.000 1.223 27 P CA -1.343 61.879 63.100 0.204 0.000 0.785 27 P CB 0.091 31.953 31.700 0.269 0.000 0.923 28 P HA -0.009 nan 4.420 nan 0.000 0.245 28 P C -0.484 176.933 177.300 0.195 0.000 1.212 28 P CA 0.824 64.014 63.100 0.150 0.000 0.774 28 P CB 0.247 32.004 31.700 0.096 0.000 0.999 29 N N 1.389 120.225 118.700 0.227 0.000 2.426 29 N HA 0.178 4.918 4.740 -0.000 0.000 0.257 29 N C -0.263 175.317 175.510 0.118 0.000 1.002 29 N CA -0.477 52.648 53.050 0.125 0.000 0.942 29 N CB 1.399 39.959 38.487 0.123 0.000 1.112 29 N HN 0.048 nan 8.380 nan 0.000 0.499 30 L N 3.277 124.447 121.223 -0.088 0.000 2.319 30 L HA 0.306 4.646 4.340 -0.000 0.000 0.280 30 L C -1.244 175.344 176.870 -0.470 0.000 1.099 30 L CA -0.211 54.456 54.840 -0.290 0.000 0.828 30 L CB -0.020 41.923 42.059 -0.193 0.000 1.150 30 L HN 0.360 nan 8.230 nan 0.000 0.442 31 Y N 3.933 124.026 120.300 -0.345 0.000 2.464 31 Y HA 0.367 4.917 4.550 0.000 0.000 0.326 31 Y C 0.090 175.868 175.900 -0.203 0.000 0.969 31 Y CA -0.652 57.327 58.100 -0.202 0.000 1.270 31 Y CB 0.831 39.228 38.460 -0.104 0.000 1.103 31 Y HN 0.588 nan 8.280 nan 0.000 0.491 32 E N 2.394 122.558 120.200 -0.059 0.000 2.344 32 E HA -0.048 4.302 4.350 -0.000 0.000 0.270 32 E C 0.521 177.142 176.600 0.035 0.000 1.021 32 E CA -0.184 56.181 56.400 -0.058 0.000 0.887 32 E CB 1.194 30.859 29.700 -0.058 0.000 0.997 32 E HN 0.650 nan 8.360 nan 0.000 0.429 33 Q N 2.120 121.889 119.800 -0.052 0.000 2.167 33 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 33 Q C 1.963 177.980 176.000 0.027 0.000 0.970 33 Q CA 1.984 57.760 55.803 -0.044 0.000 0.855 33 Q CB -0.007 28.625 28.738 -0.178 0.000 0.911 33 Q HN 0.634 nan 8.270 nan 0.000 0.438 34 S N -1.463 114.235 115.700 -0.004 0.000 2.399 34 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 34 S C 1.809 176.449 174.600 0.067 0.000 1.022 34 S CA 1.450 59.654 58.200 0.007 0.000 0.983 34 S CB -0.682 62.508 63.200 -0.018 0.000 0.803 34 S HN 0.544 nan 8.310 nan 0.000 0.480 35 T N -2.996 111.626 114.554 0.115 0.000 3.054 35 T HA 0.322 4.671 4.350 -0.000 0.000 0.255 35 T C 1.064 175.933 174.700 0.283 0.000 1.035 35 T CA -0.387 61.806 62.100 0.156 0.000 0.941 35 T CB -0.570 68.362 68.868 0.107 0.000 1.026 35 T HN 0.225 nan 8.240 nan 0.000 0.533 36 F N 3.551 123.620 119.950 0.199 0.000 2.126 36 F HA 0.122 4.649 4.527 -0.000 0.000 0.299 36 F C -1.067 175.065 175.800 0.552 0.000 1.096 36 F CA 0.692 58.915 58.000 0.372 0.000 1.255 36 F CB -0.834 38.319 39.000 0.256 0.000 0.997 36 F HN 0.171 nan 8.300 nan 0.000 0.479 37 P HA -0.155 nan 4.420 nan 0.000 0.216 37 P C 1.205 178.767 177.300 0.437 0.000 1.150 37 P CA 1.911 65.370 63.100 0.598 0.000 0.837 37 P CB -0.076 31.839 31.700 0.359 0.000 0.786 38 D N -1.193 119.376 120.400 0.280 0.000 2.084 38 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 38 D C 1.822 178.247 176.300 0.208 0.000 0.990 38 D CA 1.099 55.224 54.000 0.208 0.000 0.826 38 D CB -0.949 39.945 40.800 0.157 0.000 0.971 38 D HN 0.175 nan 8.370 nan 0.000 0.453 39 F N 0.790 120.791 119.950 0.086 0.000 2.102 39 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 39 F C 2.417 178.226 175.800 0.016 0.000 1.105 39 F CA 1.187 59.216 58.000 0.049 0.000 1.239 39 F CB -0.558 38.489 39.000 0.079 0.000 0.991 39 F HN -0.082 nan 8.300 nan 0.000 0.474 40 Y N -0.121 119.985 120.300 -0.322 0.000 2.145 40 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 40 Y C 1.958 177.632 175.900 -0.376 0.000 1.145 40 Y CA 1.978 59.794 58.100 -0.473 0.000 1.148 40 Y CB -0.880 37.356 38.460 -0.374 0.000 0.981 40 Y HN 0.107 nan 8.280 nan 0.000 0.507 41 F N 0.032 119.855 119.950 -0.213 0.000 2.259 41 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 41 F C 2.684 178.337 175.800 -0.246 0.000 1.088 41 F CA 1.578 59.433 58.000 -0.242 0.000 1.358 41 F CB -0.547 38.419 39.000 -0.056 0.000 1.040 41 F HN -0.055 nan 8.300 nan 0.000 0.505 42 R N 0.806 121.266 120.500 -0.067 0.000 2.070 42 R HA -0.144 4.196 4.340 -0.000 0.000 0.233 42 R C 2.296 178.468 176.300 -0.213 0.000 1.137 42 R CA 2.161 58.197 56.100 -0.107 0.000 0.945 42 R CB -0.624 29.637 30.300 -0.064 0.000 0.845 42 R HN 0.264 nan 8.270 nan 0.000 0.430 43 V N -0.710 118.980 119.914 -0.375 0.000 2.759 43 V HA -0.075 4.045 4.120 -0.000 0.000 0.256 43 V C 1.739 177.653 176.094 -0.300 0.000 1.080 43 V CA 1.964 64.052 62.300 -0.353 0.000 1.101 43 V CB -0.811 30.702 31.823 -0.517 0.000 0.698 43 V HN 0.547 nan 8.190 nan 0.000 0.477 44 T N -2.192 112.107 114.554 -0.425 0.000 3.235 44 T HA 0.218 4.568 4.350 -0.000 0.000 0.251 44 T C 0.574 175.098 174.700 -0.294 0.000 1.060 44 T CA 0.283 62.131 62.100 -0.420 0.000 0.949 44 T CB -1.571 66.837 68.868 -0.766 0.000 1.020 44 T HN 0.685 nan 8.240 nan 0.000 0.564 45 N N 0.867 119.444 118.700 -0.205 0.000 2.707 45 N HA -0.161 4.579 4.740 -0.000 0.000 0.253 45 N C -0.009 175.436 175.510 -0.108 0.000 0.998 45 N CA 0.601 53.578 53.050 -0.123 0.000 0.751 45 N CB -1.161 37.273 38.487 -0.088 0.000 0.920 45 N HN 0.414 nan 8.380 nan 0.000 0.539 46 S N -1.046 114.586 115.700 -0.113 0.000 2.664 46 S HA 0.093 4.563 4.470 -0.000 0.000 0.245 46 S C 0.512 175.208 174.600 0.160 0.000 1.019 46 S CA -0.549 57.639 58.200 -0.019 0.000 0.996 46 S CB 0.579 63.668 63.200 -0.184 0.000 0.878 46 S HN 0.271 nan 8.310 nan 0.000 0.493 47 D N 2.957 123.409 120.400 0.087 0.000 2.392 47 D HA -0.060 4.580 4.640 -0.000 0.000 0.228 47 D C 1.005 177.337 176.300 0.052 0.000 1.003 47 D CA 0.768 54.819 54.000 0.085 0.000 0.917 47 D CB 0.031 40.855 40.800 0.039 0.000 0.890 47 D HN 0.569 nan 8.370 nan 0.000 0.532 48 D N -0.660 119.769 120.400 0.049 0.000 2.402 48 D HA -0.003 4.637 4.640 -0.000 0.000 0.216 48 D C 0.356 176.679 176.300 0.038 0.000 1.128 48 D CA -0.177 53.840 54.000 0.029 0.000 0.833 48 D CB -0.013 40.796 40.800 0.015 0.000 0.971 48 D HN -0.026 nan 8.370 nan 0.000 0.503 49 K N 1.072 121.515 120.400 0.071 0.000 2.762 49 K HA 0.116 4.436 4.320 -0.000 0.000 0.180 49 K C 0.955 177.566 176.600 0.018 0.000 1.067 49 K CA -0.353 55.975 56.287 0.069 0.000 0.973 49 K CB 0.623 33.196 32.500 0.121 0.000 1.290 49 K HN -0.287 nan 8.250 nan 0.000 0.604 50 Q N 0.716 120.502 119.800 -0.024 0.000 2.181 50 Q HA -0.177 4.163 4.340 -0.000 0.000 0.205 50 Q C 0.880 176.823 176.000 -0.095 0.000 0.980 50 Q CA 1.346 57.100 55.803 -0.081 0.000 0.862 50 Q CB 0.355 29.064 28.738 -0.048 0.000 0.905 50 Q HN 0.576 nan 8.270 nan 0.000 0.429 51 E N 0.114 120.290 120.200 -0.041 0.000 2.158 51 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 51 E C 1.980 178.576 176.600 -0.006 0.000 0.982 51 E CA 0.294 56.682 56.400 -0.021 0.000 0.823 51 E CB 0.040 29.741 29.700 0.002 0.000 0.766 51 E HN 0.169 nan 8.360 nan 0.000 0.468 52 L N 1.668 122.903 121.223 0.019 0.000 2.109 52 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 52 L C 2.303 179.166 176.870 -0.012 0.000 1.086 52 L CA 1.619 56.520 54.840 0.102 0.000 0.760 52 L CB -0.286 41.910 42.059 0.229 0.000 0.910 52 L HN -0.097 nan 8.230 nan 0.000 0.437 53 K N -0.604 119.502 120.400 -0.490 0.000 2.103 53 K HA -0.269 4.051 4.320 -0.000 0.000 0.207 53 K C 2.171 178.576 176.600 -0.324 0.000 1.048 53 K CA 1.584 57.219 56.287 -1.087 0.000 0.930 53 K CB 0.010 31.822 32.500 -1.146 0.000 0.716 53 K HN 0.079 nan 8.250 nan 0.000 0.444 54 K N 1.239 121.544 120.400 -0.158 0.000 2.103 54 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 54 K C 1.868 178.482 176.600 0.023 0.000 1.052 54 K CA 1.301 57.557 56.287 -0.051 0.000 0.945 54 K CB -0.012 32.465 32.500 -0.037 0.000 0.722 54 K HN 0.084 nan 8.250 nan 0.000 0.443 55 K N -0.815 119.627 120.400 0.070 0.000 2.057 55 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 55 K C 1.952 178.679 176.600 0.213 0.000 1.049 55 K CA 1.378 57.750 56.287 0.141 0.000 0.931 55 K CB -0.254 32.351 32.500 0.175 0.000 0.714 55 K HN 0.109 nan 8.250 nan 0.000 0.440 56 F N 1.945 121.950 119.950 0.092 0.000 2.146 56 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 56 F C 2.446 178.305 175.800 0.098 0.000 1.096 56 F CA 1.425 59.513 58.000 0.147 0.000 1.275 56 F CB -0.337 38.874 39.000 0.352 0.000 1.008 56 F HN -0.043 nan 8.300 nan 0.000 0.480 57 R N 0.187 120.688 120.500 0.002 0.000 2.103 57 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 57 R C 2.554 178.784 176.300 -0.117 0.000 1.142 57 R CA 1.547 57.590 56.100 -0.095 0.000 0.960 57 R CB -0.391 29.891 30.300 -0.029 0.000 0.858 57 R HN 0.138 nan 8.270 nan 0.000 0.439 58 R N 0.279 120.750 120.500 -0.049 0.000 2.115 58 R HA -0.090 4.250 4.340 -0.000 0.000 0.230 58 R C 2.081 178.354 176.300 -0.045 0.000 1.111 58 R CA 1.587 57.668 56.100 -0.032 0.000 0.976 58 R CB -0.163 30.148 30.300 0.018 0.000 0.870 58 R HN 0.337 nan 8.270 nan 0.000 0.445 59 M N -1.066 118.497 119.600 -0.061 0.000 2.156 59 M HA -0.168 4.312 4.480 -0.000 0.000 0.264 59 M C 2.577 178.753 176.300 -0.206 0.000 1.067 59 M CA 1.281 56.539 55.300 -0.070 0.000 1.131 59 M CB -0.249 32.339 32.600 -0.020 0.000 1.368 59 M HN 0.124 nan 8.290 nan 0.000 0.416 60 C N 0.666 119.737 119.300 -0.381 0.000 2.413 60 C HA -0.158 4.302 4.460 -0.000 0.000 0.276 60 C C 2.509 177.345 174.990 -0.256 0.000 1.248 60 C CA 1.177 59.964 59.018 -0.385 0.000 1.742 60 C CB -1.019 26.446 27.740 -0.458 0.000 2.017 60 C HN 0.553 nan 8.230 nan 0.000 0.481 61 E N 0.245 120.327 120.200 -0.198 0.000 2.072 61 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 61 E C 2.331 178.828 176.600 -0.172 0.000 0.985 61 E CA 0.827 57.126 56.400 -0.168 0.000 0.801 61 E CB -0.110 29.518 29.700 -0.121 0.000 0.750 61 E HN 0.456 nan 8.360 nan 0.000 0.452 62 K N 0.306 120.631 120.400 -0.125 0.000 2.103 62 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 62 K C 2.401 178.935 176.600 -0.111 0.000 1.048 62 K CA 1.724 57.957 56.287 -0.090 0.000 0.930 62 K CB -0.488 32.005 32.500 -0.011 0.000 0.716 62 K HN 0.317 nan 8.250 nan 0.000 0.444 63 T N -0.881 113.598 114.554 -0.126 0.000 2.778 63 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 63 T C 1.223 175.851 174.700 -0.120 0.000 1.050 63 T CA 1.574 63.626 62.100 -0.080 0.000 1.137 63 T CB -0.101 68.672 68.868 -0.158 0.000 0.860 63 T HN 0.231 nan 8.240 nan 0.000 0.468 64 M N -1.113 118.285 119.600 -0.336 0.000 2.970 64 M HA -0.128 4.352 4.480 -0.000 0.000 0.202 64 M C -0.200 175.796 176.300 -0.506 0.000 0.601 64 M CA 0.158 55.117 55.300 -0.568 0.000 0.767 64 M CB -2.740 29.126 32.600 -1.222 0.000 2.747 64 M HN 0.291 nan 8.290 nan 0.000 0.312 65 V N 1.083 120.706 119.914 -0.486 0.000 2.488 65 V HA 0.109 4.229 4.120 -0.000 0.000 0.277 65 V C 1.579 177.441 176.094 -0.386 0.000 1.046 65 V CA 0.109 62.080 62.300 -0.548 0.000 0.986 65 V CB 1.552 32.995 31.823 -0.634 0.000 0.989 65 V HN 0.324 nan 8.190 nan 0.000 0.475 66 K N 2.754 122.948 120.400 -0.343 0.000 2.128 66 K HA 0.196 4.516 4.320 -0.000 0.000 0.202 66 K C 0.074 176.519 176.600 -0.258 0.000 1.050 66 K CA 0.789 56.919 56.287 -0.262 0.000 0.966 66 K CB 0.263 32.630 32.500 -0.222 0.000 0.759 66 K HN 0.578 nan 8.250 nan 0.000 0.454 67 K N 0.159 120.372 120.400 -0.312 0.000 2.546 67 K HA 0.417 4.737 4.320 -0.000 0.000 0.264 67 K C -1.082 175.295 176.600 -0.372 0.000 0.937 67 K CA -0.728 55.350 56.287 -0.349 0.000 0.833 67 K CB 2.717 34.983 32.500 -0.390 0.000 1.378 67 K HN -0.128 nan 8.250 nan 0.000 0.432 68 R N 0.866 121.133 120.500 -0.389 0.000 2.855 68 R HA 0.489 4.829 4.340 -0.000 0.000 0.266 68 R C -1.410 174.670 176.300 -0.366 0.000 1.034 68 R CA -0.994 54.956 56.100 -0.251 0.000 0.944 68 R CB 1.499 31.690 30.300 -0.181 0.000 1.219 68 R HN 0.467 nan 8.270 nan 0.000 0.474 69 Y N 0.986 121.353 120.300 0.112 0.000 2.350 69 Y HA 0.515 5.065 4.550 -0.000 0.000 0.338 69 Y C -0.449 175.551 175.900 0.167 0.000 0.961 69 Y CA -0.750 57.460 58.100 0.183 0.000 1.100 69 Y CB 1.527 40.094 38.460 0.177 0.000 1.179 69 Y HN 0.141 nan 8.280 nan 0.000 0.454 70 L N 2.515 123.936 121.223 0.331 0.000 2.386 70 L HA 0.390 4.730 4.340 -0.000 0.000 0.271 70 L C 0.884 177.895 176.870 0.236 0.000 0.993 70 L CA -1.000 53.948 54.840 0.180 0.000 0.819 70 L CB 1.956 43.925 42.059 -0.150 0.000 1.294 70 L HN 0.754 nan 8.230 nan 0.000 0.414 71 H N 2.786 121.934 119.070 0.130 0.000 2.353 71 H HA 0.063 4.619 4.556 -0.000 0.000 0.300 71 H C 0.522 175.909 175.328 0.098 0.000 1.090 71 H CA 1.081 57.198 56.048 0.115 0.000 1.327 71 H CB 0.216 30.033 29.762 0.092 0.000 1.383 71 H HN 0.387 nan 8.280 nan 0.000 0.508 72 L N 2.101 123.310 121.223 -0.023 0.000 2.525 72 L HA 0.073 4.413 4.340 -0.000 0.000 0.278 72 L C 0.480 177.348 176.870 -0.004 0.000 1.218 72 L CA 0.744 55.522 54.840 -0.103 0.000 0.878 72 L CB 0.500 42.447 42.059 -0.186 0.000 1.127 72 L HN 0.521 nan 8.230 nan 0.000 0.492 73 T N -1.984 112.575 114.554 0.008 0.000 2.901 73 T HA 0.203 4.553 4.350 -0.000 0.000 0.293 73 T C 0.593 175.401 174.700 0.180 0.000 1.084 73 T CA -0.862 61.322 62.100 0.141 0.000 1.008 73 T CB 1.837 70.734 68.868 0.048 0.000 1.170 73 T HN 0.665 nan 8.240 nan 0.000 0.509 74 E N 0.282 120.658 120.200 0.294 0.000 2.130 74 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 74 E C 1.455 178.106 176.600 0.084 0.000 0.998 74 E CA 1.845 58.367 56.400 0.203 0.000 0.806 74 E CB -0.031 29.800 29.700 0.218 0.000 0.738 74 E HN 0.747 nan 8.360 nan 0.000 0.459 75 E N 0.456 120.696 120.200 0.067 0.000 2.038 75 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 75 E C 2.030 178.644 176.600 0.024 0.000 1.000 75 E CA 1.379 57.800 56.400 0.035 0.000 0.803 75 E CB -0.197 29.518 29.700 0.026 0.000 0.750 75 E HN 0.361 nan 8.360 nan 0.000 0.448 76 I N 0.320 120.899 120.570 0.014 0.000 2.226 76 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 76 I C 2.121 178.245 176.117 0.012 0.000 1.100 76 I CA 0.939 62.244 61.300 0.009 0.000 1.374 76 I CB -0.235 37.757 38.000 -0.013 0.000 1.057 76 I HN 0.078 nan 8.210 nan 0.000 0.413 77 L N 0.234 121.459 121.223 0.004 0.000 2.042 77 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 77 L C 2.552 179.425 176.870 0.006 0.000 1.076 77 L CA 1.536 56.374 54.840 -0.003 0.000 0.749 77 L CB -0.615 41.427 42.059 -0.028 0.000 0.893 77 L HN 0.148 nan 8.230 nan 0.000 0.432 78 K N 0.117 120.522 120.400 0.007 0.000 2.009 78 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 78 K C 2.042 178.648 176.600 0.011 0.000 1.049 78 K CA 1.724 58.014 56.287 0.006 0.000 0.929 78 K CB -0.101 32.405 32.500 0.009 0.000 0.714 78 K HN 0.328 nan 8.250 nan 0.000 0.440 79 E N 0.000 120.210 120.200 0.016 0.000 2.160 79 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 79 E C 0.309 176.921 176.600 0.021 0.000 0.991 79 E CA 0.894 57.305 56.400 0.019 0.000 0.810 79 E CB 0.113 29.827 29.700 0.023 0.000 0.742 79 E HN 0.175 nan 8.360 nan 0.000 0.466 80 R N 0.440 120.955 120.500 0.025 0.000 2.681 80 R HA 0.135 4.475 4.340 -0.000 0.000 0.277 80 R C -2.078 174.244 176.300 0.037 0.000 1.563 80 R CA -1.081 55.039 56.100 0.032 0.000 1.673 80 R CB 0.925 31.249 30.300 0.041 0.000 1.258 80 R HN 0.040 nan 8.270 nan 0.000 0.650 81 P HA -0.190 nan 4.420 nan 0.000 0.219 81 P C 0.430 177.753 177.300 0.039 0.000 1.146 81 P CA 1.179 64.293 63.100 0.024 0.000 0.808 81 P CB 0.340 32.046 31.700 0.011 0.000 0.779 82 K N -0.784 119.644 120.400 0.047 0.000 2.280 82 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 82 K C 1.864 178.518 176.600 0.089 0.000 1.047 82 K CA 0.644 56.966 56.287 0.057 0.000 0.942 82 K CB -0.547 31.987 32.500 0.056 0.000 0.739 82 K HN 0.071 nan 8.250 nan 0.000 0.457 83 L N 0.385 121.678 121.223 0.117 0.000 2.265 83 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 83 L C 1.777 178.802 176.870 0.258 0.000 1.117 83 L CA 1.424 56.385 54.840 0.201 0.000 0.782 83 L CB -0.513 41.663 42.059 0.194 0.000 0.914 83 L HN 0.233 nan 8.230 nan 0.000 0.441 84 C N -1.342 118.049 119.300 0.152 0.000 2.697 84 C HA 0.181 4.641 4.460 -0.000 0.000 0.267 84 C C 1.606 176.585 174.990 -0.017 0.000 1.278 84 C CA -0.149 58.923 59.018 0.090 0.000 1.708 84 C CB -1.195 26.557 27.740 0.019 0.000 1.860 84 C HN 0.547 nan 8.230 nan 0.000 0.589 85 S N -0.593 115.118 115.700 0.018 0.000 2.652 85 S HA 0.307 4.777 4.470 -0.000 0.000 0.270 85 S C 0.452 175.068 174.600 0.025 0.000 1.243 85 S CA -0.326 57.880 58.200 0.010 0.000 0.999 85 S CB 0.654 63.869 63.200 0.024 0.000 0.973 85 S HN 0.429 nan 8.310 nan 0.000 0.544 86 Y N 1.808 122.052 120.300 -0.094 0.000 2.114 86 Y HA 0.214 4.764 4.550 -0.000 0.000 0.284 86 Y C 1.465 177.285 175.900 -0.133 0.000 1.119 86 Y CA 1.443 59.468 58.100 -0.125 0.000 1.108 86 Y CB -0.069 38.315 38.460 -0.128 0.000 0.995 86 Y HN 0.712 nan 8.280 nan 0.000 0.491 87 K N 0.477 120.619 120.400 -0.430 0.000 2.665 87 K HA 0.116 4.436 4.320 -0.000 0.000 0.194 87 K C -0.471 176.092 176.600 -0.062 0.000 1.135 87 K CA -0.161 55.846 56.287 -0.467 0.000 1.089 87 K CB 0.774 32.713 32.500 -0.935 0.000 0.817 87 K HN 0.220 nan 8.250 nan 0.000 0.506 88 E N 1.569 121.764 120.200 -0.008 0.000 2.413 88 E HA 0.066 4.416 4.350 -0.000 0.000 0.263 88 E C -0.176 176.467 176.600 0.072 0.000 1.015 88 E CA -0.155 56.268 56.400 0.037 0.000 0.916 88 E CB 0.696 30.417 29.700 0.035 0.000 0.947 88 E HN 0.262 nan 8.360 nan 0.000 0.440 89 A N 2.950 125.804 122.820 0.057 0.000 2.563 89 A HA -0.025 4.295 4.320 -0.000 0.000 0.256 89 A C 0.744 178.374 177.584 0.078 0.000 1.056 89 A CA 1.012 53.081 52.037 0.053 0.000 0.775 89 A CB -0.169 18.847 19.000 0.027 0.000 0.973 89 A HN 0.615 nan 8.150 nan 0.000 0.516 90 S N 1.466 117.236 115.700 0.116 0.000 2.820 90 S HA 0.063 4.533 4.470 -0.000 0.000 0.265 90 S C 0.943 175.640 174.600 0.161 0.000 1.043 90 S CA 0.317 58.592 58.200 0.125 0.000 1.245 90 S CB -0.518 62.763 63.200 0.134 0.000 1.187 90 S HN 0.679 nan 8.310 nan 0.000 0.673 91 F N 4.038 123.979 119.950 -0.015 0.000 2.120 91 F HA -0.087 4.440 4.527 0.000 0.000 0.300 91 F C 1.566 177.355 175.800 -0.018 0.000 1.095 91 F CA 1.777 59.755 58.000 -0.037 0.000 1.249 91 F CB -0.418 38.524 39.000 -0.097 0.000 0.995 91 F HN 0.131 nan 8.300 nan 0.000 0.480 92 D N 0.084 120.462 120.400 -0.036 0.000 2.097 92 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 92 D C 1.987 178.217 176.300 -0.116 0.000 0.989 92 D CA 1.552 55.473 54.000 -0.132 0.000 0.827 92 D CB -0.560 40.217 40.800 -0.037 0.000 0.966 92 D HN 0.331 nan 8.370 nan 0.000 0.456 93 D N 0.387 120.765 120.400 -0.037 0.000 2.144 93 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 93 D C 2.166 178.456 176.300 -0.017 0.000 0.984 93 D CA 0.672 54.667 54.000 -0.008 0.000 0.834 93 D CB 0.057 40.876 40.800 0.033 0.000 0.955 93 D HN 0.227 nan 8.370 nan 0.000 0.465 94 R N 0.238 120.720 120.500 -0.031 0.000 2.073 94 R HA -0.017 4.323 4.340 -0.000 0.000 0.229 94 R C 2.382 178.616 176.300 -0.110 0.000 1.120 94 R CA 0.641 56.734 56.100 -0.013 0.000 0.967 94 R CB -0.053 30.290 30.300 0.072 0.000 0.862 94 R HN 0.122 nan 8.270 nan 0.000 0.436 95 Q N 0.911 120.530 119.800 -0.302 0.000 2.096 95 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 95 Q C 1.522 177.424 176.000 -0.164 0.000 0.982 95 Q CA 1.479 57.085 55.803 -0.329 0.000 0.850 95 Q CB -0.288 28.109 28.738 -0.567 0.000 0.901 95 Q HN 0.302 nan 8.270 nan 0.000 0.422 96 D N 0.326 120.652 120.400 -0.123 0.000 2.149 96 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 96 D C 1.953 178.235 176.300 -0.031 0.000 1.001 96 D CA 1.075 55.040 54.000 -0.059 0.000 0.849 96 D CB -0.194 40.588 40.800 -0.032 0.000 0.939 96 D HN 0.274 nan 8.370 nan 0.000 0.449 97 I N 0.081 120.638 120.570 -0.022 0.000 2.296 97 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 97 I C 2.487 178.571 176.117 -0.055 0.000 1.087 97 I CA 0.522 61.814 61.300 -0.014 0.000 1.393 97 I CB -0.241 37.782 38.000 0.040 0.000 1.093 97 I HN -0.059 nan 8.210 nan 0.000 0.421 98 V N -1.535 118.356 119.914 -0.038 0.000 2.490 98 V HA -0.151 3.968 4.120 -0.000 0.000 0.250 98 V C 2.293 178.388 176.094 0.002 0.000 1.061 98 V CA 1.320 63.608 62.300 -0.020 0.000 1.064 98 V CB -1.092 30.744 31.823 0.022 0.000 0.670 98 V HN 0.225 nan 8.190 nan 0.000 0.461 99 V N 0.775 120.684 119.914 -0.009 0.000 2.343 99 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 99 V C 2.786 178.903 176.094 0.038 0.000 1.051 99 V CA 2.500 64.812 62.300 0.021 0.000 1.036 99 V CB -0.689 31.129 31.823 -0.009 0.000 0.654 99 V HN 0.683 nan 8.190 nan 0.000 0.451 100 E N 0.334 120.540 120.200 0.011 0.000 2.047 100 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 100 E C 2.176 178.779 176.600 0.005 0.000 0.987 100 E CA 1.492 57.900 56.400 0.014 0.000 0.799 100 E CB -0.129 29.575 29.700 0.007 0.000 0.752 100 E HN 0.572 nan 8.360 nan 0.000 0.449 101 E N -0.048 120.125 120.200 -0.045 0.000 2.216 101 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 101 E C 2.173 178.767 176.600 -0.011 0.000 0.973 101 E CA 0.049 56.400 56.400 -0.083 0.000 0.851 101 E CB -0.029 29.484 29.700 -0.313 0.000 0.804 101 E HN 0.286 nan 8.360 nan 0.000 0.477 102 I N 1.896 122.485 120.570 0.033 0.000 2.113 102 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 102 I C -0.580 175.653 176.117 0.194 0.000 1.064 102 I CA 1.717 63.089 61.300 0.120 0.000 1.320 102 I CB -2.300 35.784 38.000 0.140 0.000 1.028 102 I HN 0.035 nan 8.210 nan 0.000 0.406 103 P HA -0.072 nan 4.420 nan 0.000 0.221 103 P C 1.666 178.982 177.300 0.027 0.000 1.150 103 P CA 1.270 64.455 63.100 0.141 0.000 0.800 103 P CB -0.121 31.658 31.700 0.132 0.000 0.787 104 R N -0.671 119.847 120.500 0.030 0.000 2.073 104 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 104 R C 2.173 178.479 176.300 0.010 0.000 1.134 104 R CA 1.062 57.169 56.100 0.010 0.000 0.952 104 R CB -1.530 28.781 30.300 0.020 0.000 0.850 104 R HN 0.173 nan 8.270 nan 0.000 0.433 105 L N 1.155 122.397 121.223 0.032 0.000 2.083 105 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 105 L C 2.298 179.176 176.870 0.014 0.000 1.083 105 L CA 1.825 56.691 54.840 0.043 0.000 0.752 105 L CB -0.593 41.510 42.059 0.073 0.000 0.899 105 L HN 0.155 nan 8.230 nan 0.000 0.433 106 A N -0.776 122.043 122.820 -0.003 0.000 1.972 106 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 106 A C 2.430 179.908 177.584 -0.177 0.000 1.169 106 A CA 1.768 53.738 52.037 -0.111 0.000 0.635 106 A CB -0.620 18.212 19.000 -0.280 0.000 0.810 106 A HN 0.443 nan 8.150 nan 0.000 0.446 107 K N -0.241 120.075 120.400 -0.140 0.000 2.057 107 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 107 K C 1.726 178.271 176.600 -0.092 0.000 1.049 107 K CA 1.446 57.655 56.287 -0.130 0.000 0.931 107 K CB -0.192 32.252 32.500 -0.094 0.000 0.714 107 K HN 0.430 nan 8.250 nan 0.000 0.440 108 E N 0.492 120.657 120.200 -0.059 0.000 2.038 108 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 108 E C 1.954 178.516 176.600 -0.063 0.000 1.000 108 E CA 1.392 57.766 56.400 -0.043 0.000 0.803 108 E CB -0.318 29.373 29.700 -0.015 0.000 0.750 108 E HN 0.406 nan 8.360 nan 0.000 0.448 109 A N 1.269 124.042 122.820 -0.078 0.000 1.930 109 A HA -0.038 4.281 4.320 -0.000 0.000 0.217 109 A C 2.396 179.902 177.584 -0.130 0.000 1.175 109 A CA 1.986 53.958 52.037 -0.108 0.000 0.627 109 A CB -0.490 18.445 19.000 -0.109 0.000 0.815 109 A HN 0.267 nan 8.150 nan 0.000 0.443 110 A N -0.422 122.310 122.820 -0.147 0.000 1.898 110 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 110 A C 1.956 179.479 177.584 -0.100 0.000 1.181 110 A CA 1.556 53.499 52.037 -0.156 0.000 0.620 110 A CB -0.392 18.486 19.000 -0.204 0.000 0.819 110 A HN 0.448 nan 8.150 nan 0.000 0.442 111 E N 0.490 120.643 120.200 -0.078 0.000 2.051 111 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 111 E C 1.973 178.557 176.600 -0.027 0.000 0.991 111 E CA 1.340 57.715 56.400 -0.043 0.000 0.799 111 E CB -0.345 29.332 29.700 -0.038 0.000 0.748 111 E HN 0.639 nan 8.360 nan 0.000 0.449 112 K N 0.607 120.981 120.400 -0.043 0.000 2.032 112 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 112 K C 2.237 178.821 176.600 -0.027 0.000 1.048 112 K CA 1.283 57.547 56.287 -0.038 0.000 0.927 112 K CB -0.229 32.235 32.500 -0.060 0.000 0.712 112 K HN 0.050 nan 8.250 nan 0.000 0.441 113 A N 1.634 124.424 122.820 -0.051 0.000 1.883 113 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 113 A C 2.181 179.787 177.584 0.036 0.000 1.186 113 A CA 1.487 53.499 52.037 -0.041 0.000 0.624 113 A CB -0.669 18.266 19.000 -0.108 0.000 0.822 113 A HN 0.195 nan 8.150 nan 0.000 0.444 114 I N -0.701 119.899 120.570 0.050 0.000 2.179 114 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 114 I C 2.526 178.757 176.117 0.189 0.000 1.088 114 I CA 1.908 63.322 61.300 0.190 0.000 1.357 114 I CB -0.237 37.845 38.000 0.136 0.000 1.051 114 I HN 0.367 nan 8.210 nan 0.000 0.409 115 K N 1.021 121.471 120.400 0.083 0.000 2.063 115 K HA -0.285 4.035 4.320 -0.000 0.000 0.208 115 K C 2.123 178.756 176.600 0.055 0.000 1.048 115 K CA 1.950 58.265 56.287 0.048 0.000 0.928 115 K CB -0.116 32.393 32.500 0.015 0.000 0.713 115 K HN 0.314 nan 8.250 nan 0.000 0.442 116 E N -0.639 119.603 120.200 0.070 0.000 2.047 116 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 116 E C 1.791 178.468 176.600 0.129 0.000 0.987 116 E CA 1.251 57.692 56.400 0.068 0.000 0.799 116 E CB -0.298 29.430 29.700 0.047 0.000 0.752 116 E HN 0.493 nan 8.360 nan 0.000 0.449 117 W N 1.236 122.512 121.300 -0.040 0.000 2.321 117 W HA -0.119 4.541 4.660 0.000 0.000 0.306 117 W C 1.283 177.783 176.519 -0.032 0.000 1.217 117 W CA 2.629 59.953 57.345 -0.035 0.000 1.257 117 W CB -0.617 28.823 29.460 -0.034 0.000 1.145 117 W HN 0.307 nan 8.180 nan 0.000 0.509 118 G N 1.427 110.209 108.800 -0.030 0.000 2.246 118 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.273 118 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.273 118 G C 0.199 174.855 174.900 -0.407 0.000 1.055 118 G CA 0.250 45.241 45.100 -0.182 0.000 0.851 118 G HN 0.412 nan 8.290 nan 0.000 0.500 119 R N -0.671 119.423 120.500 -0.678 0.000 2.854 119 R HA 0.533 4.873 4.340 -0.000 0.000 0.271 119 R C -2.707 173.303 176.300 -0.483 0.000 0.994 119 R CA -2.064 53.515 56.100 -0.868 0.000 0.945 119 R CB 1.455 30.674 30.300 -1.801 0.000 1.194 119 R HN 0.038 nan 8.270 nan 0.000 0.476 120 P HA 0.090 nan 4.420 nan 0.000 0.269 120 P C -0.168 177.166 177.300 0.056 0.000 1.209 120 P CA -0.133 62.913 63.100 -0.089 0.000 0.776 120 P CB 0.658 32.314 31.700 -0.074 0.000 0.876 121 K N 0.828 121.282 120.400 0.090 0.000 2.211 121 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 121 K C 1.812 178.474 176.600 0.103 0.000 1.047 121 K CA 1.709 58.073 56.287 0.128 0.000 0.935 121 K CB -0.327 32.209 32.500 0.060 0.000 0.728 121 K HN 0.541 nan 8.250 nan 0.000 0.452 122 S N 0.797 116.535 115.700 0.063 0.000 2.507 122 S HA -0.073 4.397 4.470 -0.000 0.000 0.235 122 S C 1.290 175.935 174.600 0.075 0.000 0.988 122 S CA 0.792 59.020 58.200 0.046 0.000 0.944 122 S CB -0.004 63.208 63.200 0.019 0.000 0.762 122 S HN 0.168 nan 8.310 nan 0.000 0.526 123 E N 0.699 120.981 120.200 0.138 0.000 2.474 123 E HA 0.344 4.693 4.350 -0.000 0.000 0.195 123 E C 0.139 176.895 176.600 0.260 0.000 1.039 123 E CA -0.119 56.395 56.400 0.191 0.000 0.881 123 E CB 0.063 29.873 29.700 0.183 0.000 0.970 123 E HN 0.644 nan 8.360 nan 0.000 0.486 124 I N 2.050 122.749 120.570 0.215 0.000 2.416 124 I HA -0.011 4.159 4.170 -0.000 0.000 0.288 124 I C 1.564 177.717 176.117 0.060 0.000 1.051 124 I CA 0.147 61.508 61.300 0.102 0.000 1.375 124 I CB 1.190 39.211 38.000 0.035 0.000 1.407 124 I HN -0.062 nan 8.210 nan 0.000 0.516 125 T N 0.915 115.514 114.554 0.076 0.000 3.034 125 T HA 0.171 4.521 4.350 -0.000 0.000 0.248 125 T C 0.396 175.008 174.700 -0.146 0.000 1.040 125 T CA 0.238 62.343 62.100 0.007 0.000 1.107 125 T CB 0.032 68.959 68.868 0.099 0.000 0.932 125 T HN 0.535 nan 8.240 nan 0.000 0.474 126 H N 0.066 119.116 119.070 -0.034 0.000 2.768 126 H HA 0.758 5.314 4.556 -0.000 0.000 0.371 126 H C -1.531 173.762 175.328 -0.057 0.000 1.151 126 H CA -1.149 54.877 56.048 -0.036 0.000 1.165 126 H CB 1.903 31.645 29.762 -0.033 0.000 1.722 126 H HN 0.164 nan 8.280 nan 0.000 0.543 127 L N 2.356 123.626 121.223 0.078 0.000 2.356 127 L HA 0.620 4.960 4.340 -0.000 0.000 0.277 127 L C -1.537 175.359 176.870 0.044 0.000 0.996 127 L CA -0.618 54.232 54.840 0.017 0.000 0.822 127 L CB 1.474 43.523 42.059 -0.017 0.000 1.256 127 L HN 0.493 nan 8.230 nan 0.000 0.413 128 V N 6.048 125.976 119.914 0.023 0.000 2.350 128 V HA 0.481 4.600 4.120 -0.000 0.000 0.285 128 V C -0.982 175.165 176.094 0.088 0.000 1.014 128 V CA -0.414 61.909 62.300 0.039 0.000 0.831 128 V CB 1.177 33.004 31.823 0.007 0.000 1.000 128 V HN 0.619 nan 8.190 nan 0.000 0.433 129 F N 6.811 126.696 119.950 -0.110 0.000 2.507 129 F HA 0.749 5.276 4.527 0.000 0.000 0.328 129 F C -0.063 175.646 175.800 -0.152 0.000 1.136 129 F CA -1.671 56.250 58.000 -0.133 0.000 0.930 129 F CB 1.285 40.207 39.000 -0.130 0.000 1.166 129 F HN 0.644 nan 8.300 nan 0.000 0.436 130 C N 3.553 122.783 119.300 -0.116 0.000 2.507 130 C HA 0.953 5.413 4.460 -0.000 0.000 0.319 130 C C -0.479 174.290 174.990 -0.368 0.000 1.208 130 C CA -0.589 58.251 59.018 -0.298 0.000 1.619 130 C CB 0.785 28.440 27.740 -0.141 0.000 2.230 130 C HN 0.992 nan 8.230 nan 0.000 0.492 131 S N 1.557 117.046 115.700 -0.352 0.000 2.552 131 S HA 0.510 4.980 4.470 -0.000 0.000 0.272 131 S C 0.362 174.922 174.600 -0.066 0.000 1.150 131 S CA -0.735 57.350 58.200 -0.192 0.000 0.849 131 S CB 1.059 64.136 63.200 -0.204 0.000 1.113 131 S HN 0.801 nan 8.310 nan 0.000 0.458 132 I N 1.895 122.415 120.570 -0.083 0.000 2.361 132 I HA -0.043 4.127 4.170 -0.000 0.000 0.251 132 I C 0.869 177.043 176.117 0.096 0.000 1.133 132 I CA 0.870 62.114 61.300 -0.094 0.000 1.413 132 I CB -0.169 37.645 38.000 -0.311 0.000 1.073 132 I HN 0.406 nan 8.210 nan 0.000 0.424 133 S N -0.805 114.963 115.700 0.113 0.000 2.726 133 S HA 0.675 5.145 4.470 -0.000 0.000 0.308 133 S C 0.527 175.225 174.600 0.165 0.000 1.115 133 S CA -0.043 58.251 58.200 0.157 0.000 0.965 133 S CB 1.850 65.126 63.200 0.126 0.000 1.145 133 S HN 0.432 nan 8.310 nan 0.000 0.532 134 G N 0.680 109.530 108.800 0.083 0.000 2.164 134 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.212 134 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.212 134 G C -0.230 174.680 174.900 0.017 0.000 1.031 134 G CA -0.574 44.582 45.100 0.092 0.000 0.730 134 G HN 0.582 nan 8.290 nan 0.000 0.501 135 I N 0.792 121.176 120.570 -0.311 0.000 2.517 135 I HA 0.431 4.601 4.170 -0.000 0.000 0.285 135 I C 0.446 176.440 176.117 -0.204 0.000 1.106 135 I CA 0.326 61.260 61.300 -0.610 0.000 1.402 135 I CB 0.938 38.548 38.000 -0.650 0.000 1.399 135 I HN 0.243 nan 8.210 nan 0.000 0.535 136 D N 6.092 126.451 120.400 -0.068 0.000 2.665 136 D HA 0.563 5.203 4.640 -0.000 0.000 0.287 136 D C -1.305 175.025 176.300 0.050 0.000 1.266 136 D CA -0.570 53.428 54.000 -0.002 0.000 0.830 136 D CB 1.601 42.418 40.800 0.029 0.000 1.356 136 D HN 0.272 nan 8.370 nan 0.000 0.437 137 M N 1.662 121.275 119.600 0.022 0.000 2.204 137 M HA 0.464 4.944 4.480 -0.000 0.000 0.293 137 M C -2.305 173.973 176.300 -0.038 0.000 0.994 137 M CA -1.534 53.773 55.300 0.012 0.000 0.925 137 M CB 1.803 34.404 32.600 0.002 0.000 1.577 137 M HN 0.190 nan 8.290 nan 0.000 0.439 138 P HA 0.275 nan 4.420 nan 0.000 0.269 138 P C 0.204 177.548 177.300 0.073 0.000 1.217 138 P CA -0.254 62.784 63.100 -0.103 0.000 0.783 138 P CB 0.422 31.838 31.700 -0.472 0.000 0.898 139 G N -0.303 108.591 108.800 0.157 0.000 2.525 139 G HA2 0.381 4.340 3.960 -0.000 0.000 0.287 139 G HA3 0.381 4.340 3.960 -0.000 0.000 0.287 139 G C 0.970 176.036 174.900 0.277 0.000 1.350 139 G CA -0.099 45.156 45.100 0.258 0.000 1.039 139 G HN 0.506 nan 8.290 nan 0.000 0.513 140 A N -0.364 122.619 122.820 0.271 0.000 1.972 140 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 140 A C 2.006 179.817 177.584 0.377 0.000 1.169 140 A CA 2.234 54.436 52.037 0.276 0.000 0.635 140 A CB -0.507 18.581 19.000 0.146 0.000 0.810 140 A HN 0.712 nan 8.150 nan 0.000 0.446 141 D N -1.355 119.217 120.400 0.287 0.000 2.117 141 D HA -0.241 4.399 4.640 -0.000 0.000 0.198 141 D C 1.847 178.258 176.300 0.184 0.000 0.982 141 D CA 1.557 55.752 54.000 0.324 0.000 0.828 141 D CB -0.854 40.061 40.800 0.191 0.000 0.967 141 D HN 0.576 nan 8.370 nan 0.000 0.464 142 Y N 1.741 122.093 120.300 0.087 0.000 2.181 142 Y HA -0.109 4.441 4.550 -0.000 0.000 0.288 142 Y C 2.556 178.485 175.900 0.047 0.000 1.146 142 Y CA 1.776 59.908 58.100 0.053 0.000 1.164 142 Y CB -0.142 38.349 38.460 0.050 0.000 0.982 142 Y HN -0.209 nan 8.280 nan 0.000 0.515 143 R N -0.537 120.009 120.500 0.077 0.000 2.090 143 R HA -0.104 4.236 4.340 -0.000 0.000 0.228 143 R C 2.125 178.370 176.300 -0.092 0.000 1.110 143 R CA 1.264 57.351 56.100 -0.022 0.000 0.973 143 R CB -0.453 29.928 30.300 0.135 0.000 0.869 143 R HN 0.397 nan 8.270 nan 0.000 0.440 144 L N 0.598 121.792 121.223 -0.048 0.000 2.005 144 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 144 L C 2.209 178.968 176.870 -0.186 0.000 1.072 144 L CA 2.027 56.772 54.840 -0.158 0.000 0.744 144 L CB -0.804 41.047 42.059 -0.346 0.000 0.895 144 L HN 0.103 nan 8.230 nan 0.000 0.433 145 A N -1.272 121.446 122.820 -0.171 0.000 1.927 145 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 145 A C 2.273 179.737 177.584 -0.199 0.000 1.185 145 A CA 2.673 54.610 52.037 -0.167 0.000 0.639 145 A CB -1.386 17.535 19.000 -0.132 0.000 0.820 145 A HN 0.569 nan 8.150 nan 0.000 0.451 146 T N 0.154 114.527 114.554 -0.301 0.000 2.777 146 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 146 T C 1.787 176.385 174.700 -0.171 0.000 1.040 146 T CA 1.379 63.304 62.100 -0.293 0.000 1.141 146 T CB -0.326 68.261 68.868 -0.469 0.000 0.868 146 T HN 0.373 nan 8.240 nan 0.000 0.444 147 L N 0.347 121.481 121.223 -0.148 0.000 2.141 147 L HA 0.052 4.392 4.340 -0.000 0.000 0.209 147 L C 2.287 179.104 176.870 -0.087 0.000 1.094 147 L CA 0.916 55.697 54.840 -0.097 0.000 0.763 147 L CB -0.450 41.560 42.059 -0.082 0.000 0.908 147 L HN 0.241 nan 8.230 nan 0.000 0.437 148 L N -0.512 120.648 121.223 -0.104 0.000 2.313 148 L HA 0.061 4.401 4.340 -0.000 0.000 0.214 148 L C 1.398 178.229 176.870 -0.065 0.000 1.119 148 L CA 0.655 55.444 54.840 -0.085 0.000 0.809 148 L CB -0.492 41.506 42.059 -0.102 0.000 0.933 148 L HN 0.486 nan 8.230 nan 0.000 0.449 149 G N 0.792 109.547 108.800 -0.074 0.000 2.182 149 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.248 149 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.248 149 G C 0.182 175.055 174.900 -0.046 0.000 1.042 149 G CA -0.258 44.808 45.100 -0.056 0.000 0.775 149 G HN 0.187 nan 8.290 nan 0.000 0.501 150 L N 0.096 121.284 121.223 -0.058 0.000 2.483 150 L HA 0.264 4.604 4.340 -0.000 0.000 0.275 150 L C -1.145 175.705 176.870 -0.034 0.000 1.220 150 L CA -1.626 53.190 54.840 -0.041 0.000 0.833 150 L CB 0.013 42.039 42.059 -0.056 0.000 1.102 150 L HN -0.002 nan 8.230 nan 0.000 0.490 151 P HA 0.006 nan 4.420 nan 0.000 0.267 151 P C 0.661 177.950 177.300 -0.018 0.000 1.200 151 P CA -0.058 63.034 63.100 -0.014 0.000 0.772 151 P CB 0.504 32.200 31.700 -0.007 0.000 0.855 152 L N 1.217 122.434 121.223 -0.010 0.000 2.362 152 L HA -0.107 4.233 4.340 -0.000 0.000 0.219 152 L C 1.746 178.616 176.870 -0.001 0.000 1.134 152 L CA 1.578 56.419 54.840 0.002 0.000 0.807 152 L CB -0.990 41.076 42.059 0.013 0.000 0.927 152 L HN 0.497 nan 8.230 nan 0.000 0.447 153 T N -4.111 110.436 114.554 -0.013 0.000 3.144 153 T HA 0.173 4.523 4.350 -0.000 0.000 0.249 153 T C 0.639 175.309 174.700 -0.051 0.000 1.089 153 T CA -0.314 61.771 62.100 -0.025 0.000 0.989 153 T CB -0.377 68.477 68.868 -0.024 0.000 0.992 153 T HN -0.077 nan 8.240 nan 0.000 0.540 154 V N 3.601 123.487 119.914 -0.047 0.000 2.673 154 V HA 0.079 4.199 4.120 -0.000 0.000 0.303 154 V C 0.348 176.391 176.094 -0.085 0.000 1.046 154 V CA -0.631 61.626 62.300 -0.072 0.000 1.126 154 V CB 0.041 31.836 31.823 -0.046 0.000 0.934 154 V HN 0.540 nan 8.190 nan 0.000 0.487 155 N N 6.006 124.606 118.700 -0.167 0.000 2.405 155 N HA 0.228 4.968 4.740 -0.000 0.000 0.260 155 N C -0.132 175.361 175.510 -0.028 0.000 1.152 155 N CA -0.032 52.939 53.050 -0.132 0.000 0.948 155 N CB 0.695 39.014 38.487 -0.281 0.000 1.111 155 N HN 0.567 nan 8.380 nan 0.000 0.485 156 R N 1.397 121.901 120.500 0.007 0.000 2.474 156 R HA 0.543 4.883 4.340 -0.000 0.000 0.295 156 R C -0.575 175.750 176.300 0.041 0.000 0.980 156 R CA -0.851 55.270 56.100 0.036 0.000 0.934 156 R CB 1.473 31.804 30.300 0.051 0.000 1.101 156 R HN 0.339 nan 8.270 nan 0.000 0.469 157 L N 3.083 124.332 121.223 0.043 0.000 2.441 157 L HA 0.418 4.758 4.340 -0.000 0.000 0.270 157 L C -1.324 175.539 176.870 -0.013 0.000 0.973 157 L CA -0.628 54.224 54.840 0.020 0.000 0.842 157 L CB 1.851 43.925 42.059 0.025 0.000 1.239 157 L HN 0.594 nan 8.230 nan 0.000 0.406 158 M N 5.870 125.424 119.600 -0.077 0.000 2.209 158 M HA 0.584 5.064 4.480 -0.000 0.000 0.355 158 M C -1.341 174.801 176.300 -0.262 0.000 1.171 158 M CA 0.177 55.327 55.300 -0.249 0.000 1.069 158 M CB 0.880 33.238 32.600 -0.404 0.000 1.622 158 M HN 0.504 nan 8.290 nan 0.000 0.459 159 I N 6.368 126.752 120.570 -0.310 0.000 2.405 159 I HA 0.285 4.455 4.170 -0.000 0.000 0.280 159 I C -1.347 174.636 176.117 -0.224 0.000 1.027 159 I CA -0.325 60.857 61.300 -0.196 0.000 1.161 159 I CB 0.359 38.289 38.000 -0.117 0.000 1.300 159 I HN 0.514 nan 8.210 nan 0.000 0.463 160 Y N 3.740 123.992 120.300 -0.080 0.000 2.301 160 Y HA 0.270 4.820 4.550 -0.000 0.000 0.325 160 Y C 1.506 177.394 175.900 -0.020 0.000 1.203 160 Y CA -0.540 57.522 58.100 -0.064 0.000 1.255 160 Y CB 1.368 39.822 38.460 -0.010 0.000 1.232 160 Y HN 0.639 nan 8.280 nan 0.000 0.501 161 S N 0.777 116.582 115.700 0.175 0.000 3.521 161 S HA -0.185 4.285 4.470 -0.000 0.000 0.328 161 S C -0.261 174.357 174.600 0.031 0.000 1.165 161 S CA 0.348 58.623 58.200 0.126 0.000 0.941 161 S CB -1.220 62.195 63.200 0.357 0.000 0.951 161 S HN 0.567 nan 8.310 nan 0.000 0.539 162 Q N -0.030 119.736 119.800 -0.057 0.000 2.227 162 Q HA 0.785 5.125 4.340 -0.000 0.000 0.245 162 Q C 0.815 176.664 176.000 -0.252 0.000 0.926 162 Q CA 0.313 56.040 55.803 -0.126 0.000 0.895 162 Q CB 1.358 29.993 28.738 -0.171 0.000 1.230 162 Q HN 0.411 nan 8.270 nan 0.000 0.450 163 A N 0.789 123.446 122.820 -0.271 0.000 3.155 163 A HA 0.084 4.404 4.320 -0.000 0.000 0.170 163 A C 1.372 178.731 177.584 -0.375 0.000 2.084 163 A CA 0.191 52.054 52.037 -0.290 0.000 1.019 163 A CB -0.725 18.184 19.000 -0.152 0.000 1.912 163 A HN 0.872 nan 8.150 nan 0.000 0.816 164 C N -0.025 119.106 119.300 -0.281 0.000 2.448 164 C HA 0.009 4.469 4.460 -0.000 0.000 0.280 164 C C 2.239 176.916 174.990 -0.520 0.000 1.398 164 C CA 0.981 59.758 59.018 -0.403 0.000 1.774 164 C CB -1.699 25.821 27.740 -0.366 0.000 1.888 164 C HN 0.824 nan 8.230 nan 0.000 0.519 165 H N -0.440 118.426 119.070 -0.340 0.000 2.551 165 H HA 0.073 4.629 4.556 0.000 0.000 0.266 165 H C 1.899 177.110 175.328 -0.195 0.000 0.977 165 H CA 0.629 56.499 56.048 -0.297 0.000 1.163 165 H CB -0.556 29.104 29.762 -0.170 0.000 1.381 165 H HN 0.358 nan 8.280 nan 0.000 0.581 166 M N 2.303 121.550 119.600 -0.588 0.000 2.213 166 M HA 0.025 4.505 4.480 -0.000 0.000 0.263 166 M C 2.396 178.613 176.300 -0.138 0.000 1.062 166 M CA 1.339 56.427 55.300 -0.353 0.000 1.105 166 M CB -0.723 31.676 32.600 -0.335 0.000 1.385 166 M HN 0.350 nan 8.290 nan 0.000 0.417 167 G N -0.540 108.193 108.800 -0.113 0.000 2.514 167 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 167 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 167 G C 1.571 176.468 174.900 -0.005 0.000 1.198 167 G CA 1.358 46.500 45.100 0.070 0.000 0.780 167 G HN 0.657 nan 8.290 nan 0.000 0.565 168 A N 1.116 123.853 122.820 -0.139 0.000 1.908 168 A HA 0.199 4.519 4.320 -0.000 0.000 0.218 168 A C 2.850 180.410 177.584 -0.040 0.000 1.181 168 A CA 2.526 54.490 52.037 -0.122 0.000 0.627 168 A CB -0.906 18.012 19.000 -0.135 0.000 0.818 168 A HN 1.005 nan 8.150 nan 0.000 0.445 169 A N -0.576 122.233 122.820 -0.020 0.000 1.978 169 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 169 A C 2.221 179.811 177.584 0.011 0.000 1.170 169 A CA 1.869 53.910 52.037 0.008 0.000 0.636 169 A CB -0.582 18.430 19.000 0.020 0.000 0.810 169 A HN 0.562 nan 8.150 nan 0.000 0.448 170 M N -0.752 118.865 119.600 0.029 0.000 2.296 170 M HA -0.073 4.407 4.480 -0.000 0.000 0.265 170 M C 1.914 178.242 176.300 0.046 0.000 1.064 170 M CA 1.096 56.422 55.300 0.043 0.000 1.109 170 M CB -0.470 32.172 32.600 0.070 0.000 1.396 170 M HN 0.391 nan 8.290 nan 0.000 0.430 171 L N -0.682 120.577 121.223 0.061 0.000 2.141 171 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 171 L C 2.640 179.514 176.870 0.006 0.000 1.094 171 L CA 1.046 55.908 54.840 0.036 0.000 0.763 171 L CB -0.658 41.415 42.059 0.024 0.000 0.908 171 L HN 0.306 nan 8.230 nan 0.000 0.437 172 R N 0.879 121.380 120.500 0.001 0.000 2.081 172 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 172 R C 2.262 178.558 176.300 -0.007 0.000 1.131 172 R CA 1.515 57.612 56.100 -0.003 0.000 0.960 172 R CB -0.196 30.105 30.300 0.001 0.000 0.856 172 R HN 0.277 nan 8.270 nan 0.000 0.436 173 I N 0.549 121.116 120.570 -0.006 0.000 2.163 173 I HA -0.200 3.970 4.170 -0.000 0.000 0.240 173 I C 2.594 178.689 176.117 -0.036 0.000 1.081 173 I CA 1.252 62.543 61.300 -0.015 0.000 1.353 173 I CB -0.470 37.525 38.000 -0.009 0.000 1.054 173 I HN 0.265 nan 8.210 nan 0.000 0.407 174 A N 0.841 123.637 122.820 -0.039 0.000 1.948 174 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 174 A C 2.374 179.915 177.584 -0.071 0.000 1.177 174 A CA 2.145 54.140 52.037 -0.070 0.000 0.636 174 A CB -0.674 18.294 19.000 -0.053 0.000 0.815 174 A HN 0.415 nan 8.150 nan 0.000 0.449 175 K N -0.452 119.925 120.400 -0.039 0.000 2.020 175 K HA -0.256 4.064 4.320 -0.000 0.000 0.212 175 K C 1.340 177.916 176.600 -0.040 0.000 1.050 175 K CA 2.032 58.301 56.287 -0.030 0.000 0.929 175 K CB -0.293 32.200 32.500 -0.012 0.000 0.714 175 K HN 0.392 nan 8.250 nan 0.000 0.443 176 D N 0.628 121.003 120.400 -0.041 0.000 2.178 176 D HA -0.111 4.529 4.640 -0.000 0.000 0.202 176 D C 2.007 178.265 176.300 -0.070 0.000 0.974 176 D CA 0.936 54.912 54.000 -0.040 0.000 0.841 176 D CB -0.042 40.743 40.800 -0.025 0.000 0.953 176 D HN 0.291 nan 8.370 nan 0.000 0.478 177 L N 0.407 121.556 121.223 -0.123 0.000 2.072 177 L HA -0.041 4.298 4.340 -0.000 0.000 0.205 177 L C 2.545 179.265 176.870 -0.251 0.000 1.079 177 L CA 1.058 55.752 54.840 -0.244 0.000 0.752 177 L CB -0.546 41.257 42.059 -0.427 0.000 0.906 177 L HN -0.044 nan 8.230 nan 0.000 0.436 178 A N 0.279 122.990 122.820 -0.182 0.000 1.873 178 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 178 A C 2.167 179.717 177.584 -0.057 0.000 1.186 178 A CA 1.420 53.387 52.037 -0.117 0.000 0.616 178 A CB -0.404 18.545 19.000 -0.084 0.000 0.823 178 A HN 0.423 nan 8.150 nan 0.000 0.442 179 E N -0.683 119.491 120.200 -0.043 0.000 2.204 179 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 179 E C 1.379 177.972 176.600 -0.011 0.000 0.989 179 E CA 1.052 57.441 56.400 -0.017 0.000 0.824 179 E CB -0.120 29.574 29.700 -0.009 0.000 0.756 179 E HN 0.599 nan 8.360 nan 0.000 0.477 180 N N 0.494 119.182 118.700 -0.020 0.000 2.336 180 N HA -0.008 4.732 4.740 -0.000 0.000 0.189 180 N C -0.852 174.663 175.510 0.008 0.000 1.113 180 N CA 0.170 53.216 53.050 -0.006 0.000 0.858 180 N CB 0.468 38.951 38.487 -0.008 0.000 0.970 180 N HN -0.024 nan 8.380 nan 0.000 0.471 181 N N 0.728 119.434 118.700 0.010 0.000 2.549 181 N HA 0.083 4.823 4.740 -0.000 0.000 0.281 181 N C -1.268 174.266 175.510 0.041 0.000 1.084 181 N CA -0.464 52.610 53.050 0.040 0.000 0.862 181 N CB 1.910 40.449 38.487 0.087 0.000 1.333 181 N HN 0.148 nan 8.380 nan 0.000 0.523 182 R N 0.789 121.312 120.500 0.038 0.000 2.502 182 R HA 0.126 4.465 4.340 -0.000 0.000 0.292 182 R C 1.097 177.427 176.300 0.051 0.000 0.998 182 R CA 1.619 57.742 56.100 0.038 0.000 1.056 182 R CB -0.063 30.256 30.300 0.032 0.000 0.939 182 R HN 0.841 nan 8.270 nan 0.000 0.411 183 G N 2.184 111.017 108.800 0.055 0.000 2.179 183 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 183 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 183 G C 0.157 175.112 174.900 0.092 0.000 0.977 183 G CA 0.113 45.256 45.100 0.071 0.000 0.641 183 G HN 0.957 nan 8.290 nan 0.000 0.533 184 A N 0.421 123.293 122.820 0.087 0.000 2.520 184 A HA 0.594 4.914 4.320 -0.000 0.000 0.245 184 A C 0.648 178.271 177.584 0.066 0.000 1.072 184 A CA 0.461 52.566 52.037 0.114 0.000 0.761 184 A CB 0.238 19.281 19.000 0.071 0.000 1.004 184 A HN 0.344 nan 8.150 nan 0.000 0.499 185 R N 2.174 122.727 120.500 0.089 0.000 2.409 185 R HA 0.442 4.782 4.340 -0.000 0.000 0.313 185 R C -1.418 174.843 176.300 -0.064 0.000 0.953 185 R CA -0.600 55.491 56.100 -0.015 0.000 0.849 185 R CB 1.389 31.713 30.300 0.040 0.000 1.171 185 R HN 0.431 nan 8.270 nan 0.000 0.458 186 V N 4.795 124.621 119.914 -0.147 0.000 2.347 186 V HA 0.266 4.386 4.120 -0.000 0.000 0.280 186 V C 0.036 176.015 176.094 -0.192 0.000 1.021 186 V CA -0.963 61.261 62.300 -0.126 0.000 0.847 186 V CB 1.529 33.260 31.823 -0.153 0.000 0.990 186 V HN 0.469 nan 8.190 nan 0.000 0.444 187 L N 7.467 128.587 121.223 -0.172 0.000 2.325 187 L HA 0.438 4.778 4.340 -0.000 0.000 0.284 187 L C -0.202 176.571 176.870 -0.161 0.000 1.089 187 L CA 0.584 55.300 54.840 -0.208 0.000 0.836 187 L CB 0.986 42.928 42.059 -0.196 0.000 1.184 187 L HN 0.450 nan 8.230 nan 0.000 0.444 188 V N 6.381 126.184 119.914 -0.185 0.000 2.370 188 V HA 0.537 4.657 4.120 -0.000 0.000 0.283 188 V C -0.312 175.627 176.094 -0.259 0.000 1.023 188 V CA -0.530 61.668 62.300 -0.170 0.000 0.857 188 V CB 1.640 33.380 31.823 -0.139 0.000 0.985 188 V HN 0.527 nan 8.190 nan 0.000 0.443 189 V N 3.773 123.576 119.914 -0.184 0.000 2.638 189 V HA 0.859 4.979 4.120 -0.000 0.000 0.306 189 V C 0.072 176.175 176.094 0.015 0.000 1.052 189 V CA -0.673 61.511 62.300 -0.193 0.000 0.885 189 V CB 1.887 33.523 31.823 -0.312 0.000 0.999 189 V HN 0.935 nan 8.190 nan 0.000 0.424 190 A N 2.861 125.634 122.820 -0.078 0.000 2.342 190 A HA 0.832 5.152 4.320 -0.000 0.000 0.323 190 A C -0.695 176.973 177.584 0.141 0.000 1.125 190 A CA -0.485 51.590 52.037 0.063 0.000 0.785 190 A CB 1.464 20.497 19.000 0.055 0.000 1.221 190 A HN 1.117 nan 8.150 nan 0.000 0.463 191 C N 2.590 122.007 119.300 0.196 0.000 2.608 191 C HA 0.778 5.238 4.460 -0.000 0.000 0.325 191 C C -1.524 173.521 174.990 0.093 0.000 1.147 191 C CA -0.430 58.699 59.018 0.184 0.000 1.359 191 C CB 1.053 28.976 27.740 0.304 0.000 1.912 191 C HN 0.879 nan 8.230 nan 0.000 0.466 192 E N 5.024 125.267 120.200 0.072 0.000 2.256 192 E HA 0.571 4.921 4.350 -0.000 0.000 0.268 192 E C -1.268 175.365 176.600 0.055 0.000 0.877 192 E CA -0.296 56.121 56.400 0.028 0.000 0.757 192 E CB 2.208 31.899 29.700 -0.015 0.000 1.183 192 E HN 0.703 nan 8.360 nan 0.000 0.418 193 I N 1.522 122.125 120.570 0.055 0.000 2.468 193 I HA 0.102 4.272 4.170 -0.000 0.000 0.285 193 I C 1.031 177.208 176.117 0.100 0.000 1.039 193 I CA -0.530 60.820 61.300 0.084 0.000 1.074 193 I CB 1.996 40.031 38.000 0.059 0.000 1.228 193 I HN 0.446 nan 8.210 nan 0.000 0.436 194 T N 1.605 116.238 114.554 0.131 0.000 3.439 194 T HA 0.027 4.377 4.350 -0.000 0.000 0.251 194 T C 1.439 176.290 174.700 0.252 0.000 1.108 194 T CA -0.094 62.110 62.100 0.174 0.000 0.982 194 T CB -0.261 68.732 68.868 0.208 0.000 1.024 194 T HN 0.376 nan 8.240 nan 0.000 0.573 195 V N 1.102 121.144 119.914 0.214 0.000 2.392 195 V HA -0.137 3.983 4.120 -0.000 0.000 0.249 195 V C 2.491 178.745 176.094 0.266 0.000 1.059 195 V CA 1.623 64.058 62.300 0.224 0.000 1.051 195 V CB -0.563 31.358 31.823 0.165 0.000 0.658 195 V HN 0.561 nan 8.190 nan 0.000 0.455 196 L N 0.397 121.784 121.223 0.273 0.000 2.376 196 L HA -0.068 4.272 4.340 -0.000 0.000 0.219 196 L C 2.271 179.358 176.870 0.361 0.000 1.133 196 L CA 1.484 56.527 54.840 0.339 0.000 0.816 196 L CB -0.277 42.060 42.059 0.464 0.000 0.933 196 L HN 0.534 nan 8.230 nan 0.000 0.449 197 S N -1.767 114.142 115.700 0.349 0.000 2.512 197 S HA 0.058 4.528 4.470 -0.000 0.000 0.216 197 S C 0.513 175.313 174.600 0.334 0.000 1.006 197 S CA -0.525 57.867 58.200 0.321 0.000 0.915 197 S CB -0.279 63.148 63.200 0.377 0.000 0.824 197 S HN 0.137 nan 8.310 nan 0.000 0.497 198 F N 5.233 125.326 119.950 0.238 0.000 2.578 198 F HA 0.414 4.941 4.527 0.000 0.000 0.376 198 F C 0.460 176.383 175.800 0.204 0.000 1.085 198 F CA -0.232 57.916 58.000 0.246 0.000 1.260 198 F CB 0.475 39.620 39.000 0.242 0.000 1.095 198 F HN 0.317 nan 8.300 nan 0.000 0.573 199 R N 4.278 124.543 120.500 -0.392 0.000 2.692 199 R HA 0.610 4.950 4.340 -0.000 0.000 0.269 199 R C -0.613 175.483 176.300 -0.341 0.000 1.030 199 R CA -0.865 55.098 56.100 -0.228 0.000 0.882 199 R CB 0.485 30.758 30.300 -0.045 0.000 1.250 199 R HN 0.801 nan 8.270 nan 0.000 0.465 200 G N 1.226 109.884 108.800 -0.238 0.000 2.667 200 G HA2 0.402 4.362 3.960 -0.000 0.000 0.250 200 G HA3 0.402 4.362 3.960 -0.000 0.000 0.250 200 G C -2.249 172.558 174.900 -0.155 0.000 1.212 200 G CA -1.014 43.891 45.100 -0.324 0.000 0.874 200 G HN 0.514 nan 8.290 nan 0.000 0.561 201 P HA 0.255 nan 4.420 nan 0.000 0.284 201 P C -1.019 176.112 177.300 -0.282 0.000 1.258 201 P CA -0.754 62.215 63.100 -0.218 0.000 0.824 201 P CB 1.489 33.015 31.700 -0.290 0.000 1.038 202 N N 0.156 118.630 118.700 -0.376 0.000 2.352 202 N HA 0.150 4.890 4.740 -0.000 0.000 0.291 202 N C 0.585 175.944 175.510 -0.252 0.000 1.040 202 N CA -0.445 52.304 53.050 -0.502 0.000 0.864 202 N CB 1.236 38.992 38.487 -1.218 0.000 1.440 202 N HN 0.073 nan 8.380 nan 0.000 0.483 203 E N 1.439 121.550 120.200 -0.149 0.000 2.219 203 E HA -0.032 4.318 4.350 -0.000 0.000 0.198 203 E C 0.668 177.251 176.600 -0.028 0.000 0.998 203 E CA 1.187 57.561 56.400 -0.044 0.000 0.818 203 E CB 0.097 29.782 29.700 -0.025 0.000 0.741 203 E HN 0.546 nan 8.360 nan 0.000 0.477 204 G N 0.169 108.922 108.800 -0.078 0.000 4.477 204 G HA2 0.271 4.231 3.960 -0.000 0.000 0.319 204 G HA3 0.271 4.231 3.960 -0.000 0.000 0.319 204 G C -0.898 173.976 174.900 -0.043 0.000 1.391 204 G CA -0.370 44.708 45.100 -0.035 0.000 1.261 204 G HN -0.057 nan 8.290 nan 0.000 0.556 205 D N 0.933 121.328 120.400 -0.008 0.000 2.668 205 D HA -0.009 4.631 4.640 -0.000 0.000 0.234 205 D C 0.408 176.777 176.300 0.116 0.000 1.349 205 D CA -0.719 53.307 54.000 0.043 0.000 0.889 205 D CB -0.074 40.724 40.800 -0.003 0.000 1.520 205 D HN 0.088 nan 8.370 nan 0.000 0.521 206 F N 2.314 122.284 119.950 0.032 0.000 2.113 206 F HA -0.032 4.495 4.527 0.000 0.000 0.297 206 F C 1.821 177.701 175.800 0.132 0.000 1.103 206 F CA 1.677 59.728 58.000 0.085 0.000 1.248 206 F CB 0.353 39.398 39.000 0.076 0.000 0.999 206 F HN 0.248 nan 8.300 nan 0.000 0.475 207 E N 0.330 120.598 120.200 0.113 0.000 2.070 207 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 207 E C 2.344 179.035 176.600 0.151 0.000 1.004 207 E CA 1.333 57.746 56.400 0.022 0.000 0.805 207 E CB -0.480 29.146 29.700 -0.123 0.000 0.744 207 E HN 0.523 nan 8.360 nan 0.000 0.451 208 A N 0.799 123.696 122.820 0.129 0.000 1.897 208 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 208 A C 2.124 179.767 177.584 0.099 0.000 1.181 208 A CA 0.822 52.951 52.037 0.154 0.000 0.620 208 A CB -0.402 18.701 19.000 0.172 0.000 0.821 208 A HN 0.200 nan 8.150 nan 0.000 0.443 209 L N -0.329 120.909 121.223 0.024 0.000 2.141 209 L HA 0.015 4.355 4.340 -0.000 0.000 0.209 209 L C 2.641 179.520 176.870 0.014 0.000 1.094 209 L CA 1.835 56.659 54.840 -0.027 0.000 0.763 209 L CB -0.633 41.418 42.059 -0.014 0.000 0.908 209 L HN 0.339 nan 8.230 nan 0.000 0.437 210 A N -0.629 122.122 122.820 -0.115 0.000 1.933 210 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 210 A C 2.335 179.918 177.584 -0.003 0.000 1.175 210 A CA 1.390 53.339 52.037 -0.148 0.000 0.628 210 A CB -1.509 17.320 19.000 -0.286 0.000 0.814 210 A HN 0.489 nan 8.150 nan 0.000 0.444 211 G N -1.033 107.858 108.800 0.152 0.000 2.462 211 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.220 211 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.220 211 G C 1.369 176.432 174.900 0.271 0.000 1.121 211 G CA 0.934 46.215 45.100 0.301 0.000 0.758 211 G HN 0.477 nan 8.290 nan 0.000 0.559 212 Q N 0.137 120.031 119.800 0.156 0.000 2.436 212 Q HA 0.166 4.506 4.340 -0.000 0.000 0.209 212 Q C 2.413 178.494 176.000 0.135 0.000 0.965 212 Q CA 1.027 56.899 55.803 0.114 0.000 0.910 212 Q CB -0.119 28.476 28.738 -0.238 0.000 0.980 212 Q HN 0.533 nan 8.270 nan 0.000 0.491 213 A N -0.637 122.208 122.820 0.041 0.000 2.035 213 A HA 0.307 4.627 4.320 -0.000 0.000 0.208 213 A C 1.943 179.355 177.584 -0.287 0.000 1.206 213 A CA 0.842 52.786 52.037 -0.155 0.000 0.773 213 A CB 0.029 18.923 19.000 -0.176 0.000 0.878 213 A HN 0.354 nan 8.150 nan 0.000 0.469 214 G N -1.564 107.068 108.800 -0.280 0.000 3.044 214 G HA2 0.388 4.348 3.960 -0.000 0.000 0.223 214 G HA3 0.388 4.348 3.960 -0.000 0.000 0.223 214 G C -0.135 174.591 174.900 -0.290 0.000 1.123 214 G CA -0.118 44.788 45.100 -0.324 0.000 0.765 214 G HN 0.191 nan 8.290 nan 0.000 0.546 215 F N 1.209 121.141 119.950 -0.029 0.000 2.408 215 F HA 0.675 5.201 4.527 -0.000 0.000 0.344 215 F C 0.801 176.585 175.800 -0.026 0.000 1.112 215 F CA -1.191 56.808 58.000 -0.001 0.000 1.096 215 F CB 1.816 40.839 39.000 0.039 0.000 1.129 215 F HN 0.038 nan 8.300 nan 0.000 0.486 216 G N 1.479 110.398 108.800 0.200 0.000 2.685 216 G HA2 0.532 4.492 3.960 -0.000 0.000 0.298 216 G HA3 0.532 4.492 3.960 -0.000 0.000 0.298 216 G C -1.526 173.449 174.900 0.124 0.000 1.277 216 G CA -0.774 44.397 45.100 0.119 0.000 0.986 216 G HN 0.385 nan 8.290 nan 0.000 0.487 217 D N -0.805 119.676 120.400 0.135 0.000 2.181 217 D HA 0.672 5.312 4.640 -0.000 0.000 0.248 217 D C 0.352 176.709 176.300 0.094 0.000 1.020 217 D CA 0.232 54.307 54.000 0.124 0.000 0.891 217 D CB 1.783 42.682 40.800 0.165 0.000 1.187 217 D HN 0.764 nan 8.370 nan 0.000 0.443 218 G N -1.021 107.823 108.800 0.074 0.000 2.519 218 G HA2 0.613 4.573 3.960 -0.000 0.000 0.292 218 G HA3 0.613 4.573 3.960 -0.000 0.000 0.292 218 G C -1.910 173.098 174.900 0.179 0.000 1.507 218 G CA -0.551 44.603 45.100 0.090 0.000 0.806 218 G HN 0.556 nan 8.290 nan 0.000 0.523 219 A N -0.634 122.352 122.820 0.277 0.000 2.414 219 A HA 1.003 5.323 4.320 -0.000 0.000 0.306 219 A C 0.081 177.775 177.584 0.183 0.000 1.054 219 A CA -0.076 52.081 52.037 0.200 0.000 0.724 219 A CB 2.020 21.077 19.000 0.095 0.000 1.267 219 A HN 2.090 nan 8.150 nan 0.000 0.418 220 G N -0.411 108.427 108.800 0.063 0.000 2.571 220 G HA2 0.820 4.780 3.960 -0.000 0.000 0.304 220 G HA3 0.820 4.780 3.960 -0.000 0.000 0.304 220 G C -0.774 173.915 174.900 -0.351 0.000 1.314 220 G CA 0.016 45.048 45.100 -0.113 0.000 0.975 220 G HN 1.795 nan 8.290 nan 0.000 0.485 221 A N 0.250 122.862 122.820 -0.346 0.000 2.488 221 A HA 0.845 5.165 4.320 -0.000 0.000 0.298 221 A C -0.540 176.882 177.584 -0.270 0.000 1.044 221 A CA -0.365 51.459 52.037 -0.355 0.000 0.693 221 A CB 1.725 20.573 19.000 -0.253 0.000 1.272 221 A HN 2.164 nan 8.150 nan 0.000 0.402 222 V N -0.263 119.492 119.914 -0.264 0.000 2.914 222 V HA 0.893 5.013 4.120 -0.000 0.000 0.314 222 V C -0.640 175.325 176.094 -0.216 0.000 1.084 222 V CA -0.842 61.369 62.300 -0.149 0.000 0.963 222 V CB 1.586 33.404 31.823 -0.009 0.000 1.025 222 V HN 0.764 nan 8.190 nan 0.000 0.432 223 V N 3.488 123.241 119.914 -0.267 0.000 2.394 223 V HA 0.543 4.663 4.120 -0.000 0.000 0.282 223 V C -0.059 175.857 176.094 -0.295 0.000 1.031 223 V CA -0.278 61.759 62.300 -0.439 0.000 0.881 223 V CB 1.486 32.770 31.823 -0.899 0.000 0.982 223 V HN 0.784 nan 8.190 nan 0.000 0.451 224 V N 4.048 123.817 119.914 -0.243 0.000 2.495 224 V HA 0.973 5.093 4.120 -0.000 0.000 0.298 224 V C 0.424 176.442 176.094 -0.127 0.000 1.031 224 V CA -0.042 62.177 62.300 -0.134 0.000 0.871 224 V CB 1.694 33.465 31.823 -0.087 0.000 0.988 224 V HN 1.047 nan 8.190 nan 0.000 0.432 225 G N 2.632 111.394 108.800 -0.065 0.000 2.667 225 G HA2 0.719 4.679 3.960 -0.000 0.000 0.294 225 G HA3 0.719 4.679 3.960 -0.000 0.000 0.294 225 G C -1.110 173.794 174.900 0.008 0.000 1.467 225 G CA 0.015 45.099 45.100 -0.026 0.000 0.852 225 G HN 1.017 nan 8.290 nan 0.000 0.521 226 A N 0.617 123.445 122.820 0.014 0.000 2.269 226 A HA 0.775 5.095 4.320 -0.000 0.000 0.319 226 A C 0.067 177.673 177.584 0.037 0.000 1.110 226 A CA 0.013 52.065 52.037 0.023 0.000 0.847 226 A CB 0.411 19.420 19.000 0.016 0.000 1.161 226 A HN 1.205 nan 8.150 nan 0.000 0.497 227 D N -0.220 120.201 120.400 0.035 0.000 2.828 227 D HA -0.095 4.545 4.640 -0.000 0.000 0.241 227 D C -2.260 174.068 176.300 0.047 0.000 1.142 227 D CA 0.938 54.960 54.000 0.037 0.000 0.755 227 D CB -1.727 39.093 40.800 0.034 0.000 1.014 227 D HN 0.464 nan 8.370 nan 0.000 0.420 228 P HA -0.003 nan 4.420 nan 0.000 0.266 228 P C 0.715 178.042 177.300 0.045 0.000 1.195 228 P CA -0.283 62.853 63.100 0.061 0.000 0.768 228 P CB 0.796 32.527 31.700 0.051 0.000 0.838 229 L N 2.333 123.585 121.223 0.048 0.000 2.500 229 L HA 0.045 4.385 4.340 -0.000 0.000 0.272 229 L C 1.373 178.247 176.870 0.007 0.000 1.149 229 L CA -0.058 54.794 54.840 0.021 0.000 0.897 229 L CB -0.235 41.826 42.059 0.004 0.000 1.178 229 L HN 0.527 nan 8.230 nan 0.000 0.473 230 E N 3.533 123.735 120.200 0.003 0.000 2.585 230 E HA 0.018 4.368 4.350 -0.000 0.000 0.252 230 E C 1.138 177.730 176.600 -0.014 0.000 0.981 230 E CA 0.872 57.270 56.400 -0.003 0.000 0.943 230 E CB 0.237 29.934 29.700 -0.005 0.000 0.923 230 E HN 0.814 nan 8.360 nan 0.000 0.486 231 G N 3.633 112.424 108.800 -0.014 0.000 2.179 231 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.260 231 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.260 231 G C 0.516 175.395 174.900 -0.034 0.000 0.977 231 G CA 0.435 45.521 45.100 -0.024 0.000 0.641 231 G HN 0.569 nan 8.290 nan 0.000 0.533 232 I N -0.011 120.537 120.570 -0.036 0.000 3.873 232 I HA 0.317 4.487 4.170 -0.000 0.000 0.284 232 I C 0.961 177.051 176.117 -0.045 0.000 1.186 232 I CA 0.272 61.534 61.300 -0.062 0.000 1.362 232 I CB 0.295 38.237 38.000 -0.097 0.000 1.432 232 I HN 0.150 nan 8.210 nan 0.000 0.454 233 E N 2.155 122.354 120.200 -0.002 0.000 2.146 233 E HA 0.332 4.682 4.350 -0.000 0.000 0.282 233 E C -0.703 175.927 176.600 0.049 0.000 0.989 233 E CA -0.288 56.152 56.400 0.067 0.000 0.799 233 E CB 0.960 30.746 29.700 0.142 0.000 1.088 233 E HN -0.051 nan 8.360 nan 0.000 0.397 234 K N 4.106 124.534 120.400 0.046 0.000 2.473 234 K HA 0.285 4.605 4.320 -0.000 0.000 0.246 234 K C -2.617 173.980 176.600 -0.005 0.000 1.011 234 K CA -1.921 54.371 56.287 0.009 0.000 0.984 234 K CB 1.015 33.507 32.500 -0.014 0.000 1.250 234 K HN 0.231 nan 8.250 nan 0.000 0.454 235 P HA 0.042 nan 4.420 nan 0.000 0.265 235 P C 0.142 177.375 177.300 -0.112 0.000 1.193 235 P CA 0.098 63.182 63.100 -0.028 0.000 0.765 235 P CB 0.622 32.313 31.700 -0.014 0.000 0.823 236 I N 1.038 121.519 120.570 -0.148 0.000 2.731 236 I HA 0.013 4.183 4.170 -0.000 0.000 0.260 236 I C 0.135 175.867 176.117 -0.642 0.000 1.138 236 I CA 0.913 61.981 61.300 -0.387 0.000 1.461 236 I CB -0.064 37.740 38.000 -0.327 0.000 1.128 236 I HN 0.278 nan 8.210 nan 0.000 0.438 237 Y N 0.243 120.536 120.300 -0.012 0.000 2.534 237 Y HA 0.393 4.943 4.550 0.000 0.000 0.345 237 Y C -0.456 175.450 175.900 0.011 0.000 1.031 237 Y CA -1.286 56.820 58.100 0.010 0.000 1.022 237 Y CB 1.214 39.708 38.460 0.057 0.000 1.292 237 Y HN -0.107 nan 8.280 nan 0.000 0.459 238 E N 2.860 123.166 120.200 0.176 0.000 2.227 238 E HA 0.417 4.767 4.350 -0.000 0.000 0.282 238 E C -0.929 175.752 176.600 0.135 0.000 1.015 238 E CA -0.542 55.928 56.400 0.116 0.000 0.823 238 E CB 1.655 31.395 29.700 0.067 0.000 1.081 238 E HN 0.457 nan 8.360 nan 0.000 0.396 239 I N 3.038 123.667 120.570 0.099 0.000 2.308 239 I HA 0.045 4.215 4.170 -0.000 0.000 0.293 239 I C 1.064 177.232 176.117 0.085 0.000 1.078 239 I CA 0.087 61.432 61.300 0.075 0.000 1.292 239 I CB 0.928 38.954 38.000 0.043 0.000 1.423 239 I HN 0.679 nan 8.210 nan 0.000 0.493 240 A N 5.548 128.439 122.820 0.118 0.000 1.935 240 A HA 0.559 4.879 4.320 -0.000 0.000 0.214 240 A C 1.025 178.646 177.584 0.062 0.000 1.178 240 A CA 1.032 53.154 52.037 0.140 0.000 0.640 240 A CB 0.132 19.300 19.000 0.280 0.000 0.825 240 A HN 0.741 nan 8.150 nan 0.000 0.447 241 A N -2.192 120.646 122.820 0.029 0.000 2.605 241 A HA 0.694 5.014 4.320 -0.000 0.000 0.294 241 A C -0.849 176.727 177.584 -0.014 0.000 1.062 241 A CA 0.120 52.156 52.037 -0.002 0.000 0.682 241 A CB 0.377 19.362 19.000 -0.025 0.000 1.278 241 A HN 1.676 nan 8.150 nan 0.000 0.410 242 A N 1.749 124.560 122.820 -0.015 0.000 2.455 242 A HA 0.870 5.190 4.320 -0.000 0.000 0.300 242 A C -0.553 177.023 177.584 -0.015 0.000 1.040 242 A CA -0.056 51.970 52.037 -0.019 0.000 0.697 242 A CB 1.003 19.995 19.000 -0.014 0.000 1.265 242 A HN 2.125 nan 8.150 nan 0.000 0.407 243 M N 0.915 120.506 119.600 -0.016 0.000 2.569 243 M HA 0.693 5.173 4.480 -0.000 0.000 0.279 243 M C -1.286 175.011 176.300 -0.005 0.000 1.253 243 M CA -0.575 54.720 55.300 -0.009 0.000 0.867 243 M CB 2.053 34.645 32.600 -0.013 0.000 1.727 243 M HN 0.688 nan 8.290 nan 0.000 0.467 244 Q N 1.059 120.859 119.800 -0.001 0.000 2.365 244 Q HA 0.577 4.917 4.340 -0.000 0.000 0.269 244 Q C -1.904 174.093 176.000 -0.005 0.000 1.061 244 Q CA -0.366 55.437 55.803 -0.001 0.000 0.816 244 Q CB 2.986 31.728 28.738 0.007 0.000 1.325 244 Q HN 0.873 nan 8.270 nan 0.000 0.446 245 E N 1.007 121.200 120.200 -0.012 0.000 2.292 245 E HA 0.413 4.763 4.350 -0.000 0.000 0.272 245 E C -1.634 174.952 176.600 -0.024 0.000 0.881 245 E CA -0.489 55.904 56.400 -0.012 0.000 0.754 245 E CB 2.170 31.866 29.700 -0.006 0.000 1.201 245 E HN 0.546 nan 8.360 nan 0.000 0.425 246 T N 2.150 116.694 114.554 -0.017 0.000 2.795 246 T HA 0.336 4.686 4.350 -0.000 0.000 0.282 246 T C -0.572 174.122 174.700 -0.009 0.000 0.980 246 T CA -0.604 61.484 62.100 -0.020 0.000 1.012 246 T CB 1.162 70.024 68.868 -0.009 0.000 0.936 246 T HN 0.208 nan 8.240 nan 0.000 0.457 247 V N 3.320 123.228 119.914 -0.010 0.000 2.408 247 V HA 0.455 4.575 4.120 -0.000 0.000 0.267 247 V C 0.943 177.041 176.094 0.007 0.000 1.047 247 V CA -1.046 61.252 62.300 -0.004 0.000 0.937 247 V CB 0.318 32.135 31.823 -0.010 0.000 0.999 247 V HN 1.151 nan 8.190 nan 0.000 0.472 248 A N 5.068 127.893 122.820 0.009 0.000 2.603 248 A HA 0.133 4.453 4.320 -0.000 0.000 0.235 248 A C 0.991 178.587 177.584 0.020 0.000 1.035 248 A CA 0.128 52.174 52.037 0.015 0.000 0.755 248 A CB -0.241 18.766 19.000 0.012 0.000 0.954 248 A HN 0.977 nan 8.150 nan 0.000 0.511 249 E N 0.248 120.465 120.200 0.027 0.000 2.210 249 E HA -0.193 4.157 4.350 -0.000 0.000 0.201 249 E C 0.481 177.105 176.600 0.041 0.000 1.339 249 E CA 1.302 57.722 56.400 0.033 0.000 0.699 249 E CB -1.993 27.723 29.700 0.026 0.000 1.126 249 E HN 1.213 nan 8.360 nan 0.000 0.355 250 S N -2.256 113.475 115.700 0.051 0.000 3.021 250 S HA 0.117 4.587 4.470 -0.000 0.000 0.252 250 S C 1.155 175.819 174.600 0.105 0.000 0.996 250 S CA -0.065 58.175 58.200 0.067 0.000 1.084 250 S CB 0.815 64.043 63.200 0.047 0.000 1.021 250 S HN 0.248 nan 8.310 nan 0.000 0.566 251 Q N 1.644 121.514 119.800 0.116 0.000 2.197 251 Q HA -0.095 4.245 4.340 -0.000 0.000 0.207 251 Q C 1.830 177.997 176.000 0.279 0.000 0.984 251 Q CA 1.996 57.902 55.803 0.172 0.000 0.869 251 Q CB -0.743 28.086 28.738 0.151 0.000 0.906 251 Q HN 0.751 nan 8.270 nan 0.000 0.426 252 G N -0.391 108.540 108.800 0.218 0.000 2.572 252 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.216 252 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.216 252 G C 1.365 176.484 174.900 0.365 0.000 1.133 252 G CA 0.538 45.790 45.100 0.254 0.000 0.791 252 G HN 0.460 nan 8.290 nan 0.000 0.538 253 A N -0.641 122.336 122.820 0.260 0.000 1.892 253 A HA 0.274 4.594 4.320 -0.000 0.000 0.218 253 A C 1.072 178.828 177.584 0.287 0.000 1.188 253 A CA 1.859 54.029 52.037 0.222 0.000 0.631 253 A CB -0.316 18.762 19.000 0.130 0.000 0.822 253 A HN 0.985 nan 8.150 nan 0.000 0.447 254 V N -3.801 116.251 119.914 0.231 0.000 3.225 254 V HA 0.643 4.763 4.120 -0.000 0.000 0.293 254 V C -0.251 175.627 176.094 -0.361 0.000 1.405 254 V CA 0.302 62.608 62.300 0.010 0.000 1.038 254 V CB 1.722 33.590 31.823 0.075 0.000 1.123 254 V HN 1.550 nan 8.190 nan 0.000 0.447 255 G N 1.906 110.203 108.800 -0.839 0.000 2.333 255 G HA2 0.696 4.656 3.960 -0.000 0.000 0.288 255 G HA3 0.696 4.656 3.960 -0.000 0.000 0.288 255 G C -0.385 174.138 174.900 -0.628 0.000 1.286 255 G CA 0.161 44.804 45.100 -0.762 0.000 0.865 255 G HN 2.015 nan 8.290 nan 0.000 0.506 256 G N -1.466 107.208 108.800 -0.209 0.000 2.601 256 G HA2 0.653 4.613 3.960 -0.000 0.000 0.291 256 G HA3 0.653 4.613 3.960 -0.000 0.000 0.291 256 G C -1.932 172.941 174.900 -0.044 0.000 1.456 256 G CA -0.684 44.436 45.100 0.034 0.000 0.804 256 G HN 0.867 nan 8.290 nan 0.000 0.499 257 H N -0.434 118.845 119.070 0.349 0.000 2.690 257 H HA 0.590 5.145 4.556 -0.000 0.000 0.368 257 H C -1.095 173.939 175.328 -0.490 0.000 1.150 257 H CA -0.705 55.355 56.048 0.019 0.000 1.174 257 H CB 2.479 32.267 29.762 0.045 0.000 1.684 257 H HN 0.417 nan 8.280 nan 0.000 0.538 258 L N 3.523 124.283 121.223 -0.772 0.000 2.287 258 L HA 0.392 4.732 4.340 -0.000 0.000 0.287 258 L C -0.402 175.962 176.870 -0.843 0.000 1.022 258 L CA -0.240 53.880 54.840 -1.200 0.000 0.814 258 L CB 0.124 41.338 42.059 -1.408 0.000 1.217 258 L HN 0.530 nan 8.230 nan 0.000 0.420 259 R N 3.272 123.173 120.500 -0.997 0.000 2.947 259 R HA 0.581 4.921 4.340 -0.000 0.000 0.253 259 R C 0.468 176.125 176.300 -1.073 0.000 1.208 259 R CA -0.199 55.253 56.100 -1.079 0.000 1.012 259 R CB 0.556 29.929 30.300 -1.545 0.000 1.267 259 R HN 0.512 nan 8.270 nan 0.000 0.473 260 A N 0.592 122.904 122.820 -0.846 0.000 2.121 260 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 260 A C 1.353 178.766 177.584 -0.284 0.000 1.154 260 A CA 1.386 53.117 52.037 -0.509 0.000 0.679 260 A CB -0.739 18.089 19.000 -0.287 0.000 0.795 260 A HN 0.517 nan 8.150 nan 0.000 0.458 261 F N -2.360 117.494 119.950 -0.159 0.000 2.789 261 F HA 0.496 5.022 4.527 -0.000 0.000 0.300 261 F C 1.011 176.785 175.800 -0.044 0.000 1.132 261 F CA -0.381 57.559 58.000 -0.100 0.000 1.404 261 F CB -0.883 38.015 39.000 -0.171 0.000 1.114 261 F HN 0.431 nan 8.300 nan 0.000 0.584 262 G N -0.307 108.476 108.800 -0.029 0.000 2.378 262 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.198 262 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.198 262 G C -1.417 173.447 174.900 -0.059 0.000 1.223 262 G CA -0.869 44.287 45.100 0.093 0.000 1.088 262 G HN 0.263 nan 8.290 nan 0.000 0.530 263 W N 0.464 121.784 121.300 0.034 0.000 2.376 263 W HA 0.659 5.319 4.660 -0.001 0.000 0.322 263 W C 0.565 176.914 176.519 -0.284 0.000 1.160 263 W CA 0.464 57.692 57.345 -0.195 0.000 1.218 263 W CB 2.109 31.357 29.460 -0.355 0.000 1.205 263 W HN 0.590 nan 8.180 nan 0.000 0.559 264 T N 3.425 117.944 114.554 -0.058 0.000 2.893 264 T HA 0.628 4.978 4.350 -0.000 0.000 0.293 264 T C -1.528 172.996 174.700 -0.293 0.000 1.027 264 T CA -0.617 61.390 62.100 -0.154 0.000 0.988 264 T CB 0.387 69.301 68.868 0.076 0.000 1.043 264 T HN 0.077 nan 8.240 nan 0.000 0.461 265 F N 4.300 124.422 119.950 0.286 0.000 2.495 265 F HA 0.593 5.120 4.527 -0.000 0.000 0.327 265 F C -0.148 175.800 175.800 0.245 0.000 1.103 265 F CA -1.127 56.998 58.000 0.208 0.000 0.949 265 F CB 1.096 40.239 39.000 0.239 0.000 1.142 265 F HN 0.575 nan 8.300 nan 0.000 0.457 266 Y N 1.327 121.834 120.300 0.344 0.000 2.534 266 Y HA 0.894 5.445 4.550 0.000 0.000 0.329 266 Y C -1.101 174.981 175.900 0.303 0.000 1.154 266 Y CA -2.501 55.709 58.100 0.183 0.000 1.192 266 Y CB 1.385 39.908 38.460 0.106 0.000 1.275 266 Y HN 0.498 nan 8.280 nan 0.000 0.491 267 F N -0.931 119.269 119.950 0.415 0.000 2.703 267 F HA 0.652 5.179 4.527 -0.000 0.000 0.308 267 F C -2.312 173.648 175.800 0.267 0.000 1.126 267 F CA -1.885 56.290 58.000 0.292 0.000 0.959 267 F CB 0.801 39.910 39.000 0.182 0.000 1.297 267 F HN 0.569 nan 8.300 nan 0.000 0.441 268 L N 2.623 124.110 121.223 0.439 0.000 2.375 268 L HA 0.398 4.738 4.340 -0.000 0.000 0.271 268 L C 0.836 177.953 176.870 0.411 0.000 1.107 268 L CA -0.847 54.178 54.840 0.308 0.000 0.806 268 L CB 0.880 43.057 42.059 0.197 0.000 1.146 268 L HN 0.690 nan 8.230 nan 0.000 0.447 269 N N 1.010 119.893 118.700 0.305 0.000 2.364 269 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 269 N C 1.275 176.871 175.510 0.144 0.000 1.022 269 N CA 0.863 54.069 53.050 0.259 0.000 0.883 269 N CB 0.088 38.673 38.487 0.163 0.000 0.965 269 N HN 0.595 nan 8.380 nan 0.000 0.438 270 Q N 0.075 119.943 119.800 0.113 0.000 2.320 270 Q HA 0.076 4.415 4.340 -0.000 0.000 0.201 270 Q C 1.783 177.803 176.000 0.033 0.000 0.910 270 Q CA -0.116 55.719 55.803 0.054 0.000 0.946 270 Q CB -0.421 28.340 28.738 0.040 0.000 1.062 270 Q HN 0.218 nan 8.270 nan 0.000 0.503 271 L N 2.248 123.509 121.223 0.064 0.000 2.051 271 L HA -0.103 4.237 4.340 -0.000 0.000 0.214 271 L C -0.884 175.945 176.870 -0.067 0.000 1.076 271 L CA 2.060 56.913 54.840 0.022 0.000 0.758 271 L CB -1.382 40.715 42.059 0.063 0.000 0.890 271 L HN 0.048 nan 8.230 nan 0.000 0.433 272 P HA -0.163 nan 4.420 nan 0.000 0.215 272 P C 1.576 178.786 177.300 -0.149 0.000 1.153 272 P CA 2.151 65.165 63.100 -0.144 0.000 0.853 272 P CB -0.218 31.410 31.700 -0.120 0.000 0.788 273 A N -0.683 122.079 122.820 -0.097 0.000 1.873 273 A HA -0.161 4.158 4.320 -0.000 0.000 0.215 273 A C 2.185 179.711 177.584 -0.096 0.000 1.186 273 A CA 1.431 53.413 52.037 -0.092 0.000 0.616 273 A CB -1.657 17.310 19.000 -0.055 0.000 0.823 273 A HN 0.100 nan 8.150 nan 0.000 0.442 274 I N -0.194 120.332 120.570 -0.073 0.000 2.194 274 I HA -0.308 3.862 4.170 -0.000 0.000 0.246 274 I C 2.298 178.346 176.117 -0.115 0.000 1.093 274 I CA 1.436 62.697 61.300 -0.065 0.000 1.355 274 I CB -0.438 37.547 38.000 -0.025 0.000 1.046 274 I HN 0.320 nan 8.210 nan 0.000 0.413 275 I N 0.809 121.271 120.570 -0.181 0.000 2.113 275 I HA -0.297 3.873 4.170 -0.000 0.000 0.238 275 I C 2.858 178.804 176.117 -0.286 0.000 1.070 275 I CA 1.542 62.663 61.300 -0.298 0.000 1.332 275 I CB -0.585 37.089 38.000 -0.543 0.000 1.044 275 I HN 0.182 nan 8.210 nan 0.000 0.402 276 A N 0.304 122.958 122.820 -0.278 0.000 1.948 276 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 276 A C 1.869 179.344 177.584 -0.182 0.000 1.177 276 A CA 2.237 54.124 52.037 -0.249 0.000 0.636 276 A CB -0.663 18.201 19.000 -0.226 0.000 0.815 276 A HN 0.405 nan 8.150 nan 0.000 0.449 277 D N -0.307 120.011 120.400 -0.137 0.000 2.348 277 D HA -0.033 4.607 4.640 -0.000 0.000 0.216 277 D C 0.758 177.011 176.300 -0.079 0.000 0.970 277 D CA 0.580 54.525 54.000 -0.092 0.000 0.889 277 D CB -0.147 40.613 40.800 -0.066 0.000 0.912 277 D HN 0.438 nan 8.370 nan 0.000 0.524 278 N N -0.076 118.566 118.700 -0.097 0.000 2.200 278 N HA 0.139 4.879 4.740 -0.000 0.000 0.224 278 N C 1.326 176.792 175.510 -0.074 0.000 1.179 278 N CA -0.026 52.982 53.050 -0.071 0.000 0.877 278 N CB 1.151 39.602 38.487 -0.060 0.000 1.072 278 N HN 0.188 nan 8.380 nan 0.000 0.519 279 L N -0.225 120.934 121.223 -0.108 0.000 2.341 279 L HA 0.117 4.457 4.340 -0.000 0.000 0.214 279 L C 2.440 179.255 176.870 -0.091 0.000 1.115 279 L CA 0.496 55.269 54.840 -0.112 0.000 0.820 279 L CB -0.390 41.559 42.059 -0.184 0.000 0.944 279 L HN 0.121 nan 8.230 nan 0.000 0.452 280 G N 0.596 109.358 108.800 -0.063 0.000 2.599 280 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.219 280 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.219 280 G C 1.668 176.599 174.900 0.052 0.000 1.193 280 G CA 1.044 46.154 45.100 0.016 0.000 0.778 280 G HN 0.210 nan 8.290 nan 0.000 0.589 281 R N 0.229 120.745 120.500 0.027 0.000 2.080 281 R HA -0.021 4.319 4.340 -0.000 0.000 0.236 281 R C 3.195 179.511 176.300 0.027 0.000 1.137 281 R CA 1.683 57.801 56.100 0.029 0.000 0.943 281 R CB -0.740 29.568 30.300 0.013 0.000 0.846 281 R HN 0.351 nan 8.270 nan 0.000 0.431 282 S N 0.380 116.086 115.700 0.010 0.000 2.359 282 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 282 S C 1.831 176.440 174.600 0.015 0.000 1.039 282 S CA 1.404 59.608 58.200 0.007 0.000 1.042 282 S CB -0.300 62.901 63.200 0.002 0.000 0.915 282 S HN 0.208 nan 8.310 nan 0.000 0.439 283 L N 0.913 122.146 121.223 0.018 0.000 2.141 283 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 283 L C 2.609 179.590 176.870 0.186 0.000 1.094 283 L CA 1.290 56.167 54.840 0.062 0.000 0.763 283 L CB -0.483 41.514 42.059 -0.104 0.000 0.908 283 L HN 0.386 nan 8.230 nan 0.000 0.437 284 E N 0.386 120.695 120.200 0.180 0.000 2.047 284 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 284 E C 2.426 179.059 176.600 0.056 0.000 0.987 284 E CA 0.900 57.386 56.400 0.144 0.000 0.799 284 E CB 0.087 29.858 29.700 0.119 0.000 0.752 284 E HN 0.248 nan 8.360 nan 0.000 0.449 285 R N -0.079 120.440 120.500 0.032 0.000 2.103 285 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 285 R C 2.298 178.585 176.300 -0.021 0.000 1.142 285 R CA 1.273 57.374 56.100 0.001 0.000 0.960 285 R CB -0.352 29.947 30.300 -0.002 0.000 0.858 285 R HN 0.245 nan 8.270 nan 0.000 0.439 286 A N 0.541 123.351 122.820 -0.018 0.000 1.854 286 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 286 A C 2.071 179.598 177.584 -0.094 0.000 1.192 286 A CA 1.023 53.026 52.037 -0.057 0.000 0.611 286 A CB -0.238 18.726 19.000 -0.059 0.000 0.832 286 A HN 0.206 nan 8.150 nan 0.000 0.442 287 L N -1.533 119.661 121.223 -0.048 0.000 2.515 287 L HA 0.162 4.502 4.340 -0.000 0.000 0.223 287 L C 2.774 179.574 176.870 -0.117 0.000 1.079 287 L CA 0.592 55.377 54.840 -0.092 0.000 0.857 287 L CB -0.254 41.820 42.059 0.026 0.000 1.050 287 L HN 0.379 nan 8.230 nan 0.000 0.476 288 A N 1.263 124.042 122.820 -0.068 0.000 1.972 288 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 288 A C -0.076 177.442 177.584 -0.111 0.000 1.169 288 A CA 1.407 53.396 52.037 -0.080 0.000 0.635 288 A CB -1.568 17.405 19.000 -0.044 0.000 0.810 288 A HN 0.271 nan 8.150 nan 0.000 0.446 289 P HA -0.081 nan 4.420 nan 0.000 0.220 289 P C 1.027 178.205 177.300 -0.203 0.000 1.148 289 P CA 0.787 63.802 63.100 -0.143 0.000 0.803 289 P CB -0.092 31.522 31.700 -0.143 0.000 0.782 290 L N -2.752 118.291 121.223 -0.299 0.000 2.509 290 L HA 0.266 4.606 4.340 -0.000 0.000 0.222 290 L C 1.397 178.115 176.870 -0.254 0.000 1.123 290 L CA 0.592 55.184 54.840 -0.415 0.000 0.856 290 L CB -0.967 40.614 42.059 -0.798 0.000 0.985 290 L HN 0.063 nan 8.230 nan 0.000 0.456 291 G N 0.752 109.443 108.800 -0.181 0.000 2.182 291 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 291 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 291 G C 0.173 175.004 174.900 -0.116 0.000 1.042 291 G CA -0.013 45.014 45.100 -0.122 0.000 0.775 291 G HN 0.086 nan 8.290 nan 0.000 0.501 292 V N 0.903 120.732 119.914 -0.140 0.000 2.585 292 V HA 0.147 4.267 4.120 -0.000 0.000 0.296 292 V C 1.836 177.837 176.094 -0.156 0.000 1.035 292 V CA 0.331 62.562 62.300 -0.115 0.000 1.084 292 V CB 1.114 32.880 31.823 -0.094 0.000 0.953 292 V HN 0.471 nan 8.190 nan 0.000 0.483 293 R N 2.651 123.070 120.500 -0.134 0.000 2.128 293 R HA 0.224 4.563 4.340 -0.000 0.000 0.211 293 R C 0.268 176.411 176.300 -0.261 0.000 1.067 293 R CA 0.324 56.324 56.100 -0.168 0.000 1.010 293 R CB 0.425 30.666 30.300 -0.097 0.000 0.922 293 R HN 0.656 nan 8.270 nan 0.000 0.457 294 E N -1.177 118.895 120.200 -0.214 0.000 2.314 294 E HA 0.162 4.512 4.350 -0.000 0.000 0.272 294 E C -0.390 176.183 176.600 -0.046 0.000 0.884 294 E CA -0.402 55.871 56.400 -0.212 0.000 0.753 294 E CB 1.032 30.694 29.700 -0.063 0.000 1.213 294 E HN -0.037 nan 8.360 nan 0.000 0.432 295 W N 1.949 123.330 121.300 0.135 0.000 2.350 295 W HA -0.112 4.547 4.660 -0.001 0.000 0.289 295 W C 1.407 178.132 176.519 0.343 0.000 1.215 295 W CA 0.085 57.586 57.345 0.260 0.000 1.236 295 W CB 0.129 29.704 29.460 0.192 0.000 1.130 295 W HN 0.457 nan 8.180 nan 0.000 0.541 296 N N 0.443 119.385 118.700 0.403 0.000 2.571 296 N HA -0.098 4.642 4.740 -0.000 0.000 0.189 296 N C 0.468 176.146 175.510 0.279 0.000 1.154 296 N CA 0.964 54.207 53.050 0.321 0.000 0.907 296 N CB -0.324 38.276 38.487 0.189 0.000 0.977 296 N HN 0.193 nan 8.380 nan 0.000 0.449 297 D N -0.072 120.478 120.400 0.249 0.000 2.355 297 D HA -0.010 4.630 4.640 -0.000 0.000 0.218 297 D C 0.826 177.246 176.300 0.200 0.000 1.004 297 D CA 0.304 54.413 54.000 0.182 0.000 0.880 297 D CB 0.576 41.445 40.800 0.115 0.000 0.911 297 D HN 0.110 nan 8.370 nan 0.000 0.528 298 V N -1.730 118.313 119.914 0.215 0.000 3.113 298 V HA 0.656 4.776 4.120 -0.000 0.000 0.316 298 V C -0.104 176.033 176.094 0.071 0.000 1.125 298 V CA -1.370 60.969 62.300 0.066 0.000 1.026 298 V CB 1.385 33.092 31.823 -0.192 0.000 1.080 298 V HN -0.052 nan 8.190 nan 0.000 0.444 299 F N -0.603 119.299 119.950 -0.080 0.000 2.380 299 F HA 0.878 5.405 4.527 0.000 0.000 0.319 299 F C -0.998 174.616 175.800 -0.310 0.000 1.113 299 F CA -1.503 56.480 58.000 -0.029 0.000 1.056 299 F CB 0.889 39.916 39.000 0.045 0.000 1.289 299 F HN 0.537 nan 8.300 nan 0.000 0.515 300 W N 1.256 122.692 121.300 0.228 0.000 2.756 300 W HA 0.595 5.255 4.660 -0.000 0.000 0.333 300 W C -1.793 174.787 176.519 0.103 0.000 1.025 300 W CA -0.962 56.423 57.345 0.067 0.000 1.246 300 W CB 2.087 31.569 29.460 0.038 0.000 1.358 300 W HN 0.368 nan 8.180 nan 0.000 0.444 301 V N 4.092 124.118 119.914 0.187 0.000 2.239 301 V HA 0.622 4.742 4.120 -0.000 0.000 0.267 301 V C 0.293 176.437 176.094 0.084 0.000 1.056 301 V CA -0.781 61.587 62.300 0.114 0.000 0.830 301 V CB 0.064 31.885 31.823 -0.004 0.000 1.090 301 V HN 0.571 nan 8.190 nan 0.000 0.459 302 A N 2.541 125.438 122.820 0.128 0.000 2.301 302 A HA 0.614 4.934 4.320 -0.000 0.000 0.312 302 A C -0.201 177.386 177.584 0.005 0.000 1.182 302 A CA -0.540 51.553 52.037 0.093 0.000 0.826 302 A CB 0.233 19.327 19.000 0.156 0.000 1.134 302 A HN 0.921 nan 8.150 nan 0.000 0.501 303 H N 4.087 123.022 119.070 -0.224 0.000 3.004 303 H HA 0.226 4.781 4.556 -0.000 0.000 0.316 303 H C -1.717 173.525 175.328 -0.145 0.000 1.014 303 H CA -1.036 54.839 56.048 -0.288 0.000 1.454 303 H CB 0.948 30.368 29.762 -0.570 0.000 1.472 303 H HN 0.333 nan 8.280 nan 0.000 0.571 304 P HA 0.021 nan 4.420 nan 0.000 0.220 304 P C 1.166 178.154 177.300 -0.521 0.000 1.152 304 P CA 1.659 64.501 63.100 -0.430 0.000 0.812 304 P CB 0.238 31.727 31.700 -0.351 0.000 0.792 305 G N 1.109 109.430 108.800 -0.798 0.000 5.431 305 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.322 305 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.322 305 G C 0.172 174.784 174.900 -0.479 0.000 1.370 305 G CA 0.885 45.768 45.100 -0.361 0.000 0.963 305 G HN 0.777 nan 8.290 nan 0.000 0.797 306 N N -2.326 116.009 118.700 -0.609 0.000 3.116 306 N HA 0.286 5.026 4.740 -0.000 0.000 0.244 306 N C 0.357 175.485 175.510 -0.636 0.000 1.485 306 N CA 0.211 52.761 53.050 -0.833 0.000 0.884 306 N CB -0.142 38.118 38.487 -0.379 0.000 1.415 306 N HN 0.440 nan 8.380 nan 0.000 0.524 307 W N 0.434 121.405 121.300 -0.550 0.000 2.342 307 W HA -0.100 4.560 4.660 -0.000 0.000 0.297 307 W C 1.472 177.887 176.519 -0.174 0.000 1.213 307 W CA 2.601 59.819 57.345 -0.213 0.000 1.251 307 W CB -0.389 29.102 29.460 0.052 0.000 1.136 307 W HN 0.750 nan 8.180 nan 0.000 0.526 308 A N 0.524 123.332 122.820 -0.021 0.000 1.898 308 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 308 A C 1.983 179.449 177.584 -0.196 0.000 1.181 308 A CA 1.731 53.719 52.037 -0.082 0.000 0.620 308 A CB -1.018 17.962 19.000 -0.035 0.000 0.819 308 A HN 0.305 nan 8.150 nan 0.000 0.442 309 I N -0.229 120.195 120.570 -0.242 0.000 2.179 309 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 309 I C 2.288 178.219 176.117 -0.310 0.000 1.088 309 I CA 1.339 62.473 61.300 -0.277 0.000 1.357 309 I CB -0.373 37.466 38.000 -0.268 0.000 1.051 309 I HN 0.315 nan 8.210 nan 0.000 0.409 310 I N 0.626 120.984 120.570 -0.354 0.000 2.127 310 I HA -0.324 3.846 4.170 -0.000 0.000 0.241 310 I C 2.148 178.036 176.117 -0.382 0.000 1.075 310 I CA 1.485 62.558 61.300 -0.378 0.000 1.334 310 I CB -0.610 37.095 38.000 -0.491 0.000 1.040 310 I HN 0.214 nan 8.210 nan 0.000 0.405 311 D N 1.085 121.234 120.400 -0.418 0.000 2.133 311 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 311 D C 2.240 178.395 176.300 -0.242 0.000 0.997 311 D CA 1.725 55.530 54.000 -0.325 0.000 0.840 311 D CB -0.236 40.405 40.800 -0.265 0.000 0.947 311 D HN 0.389 nan 8.370 nan 0.000 0.452 312 A N 0.409 123.089 122.820 -0.232 0.000 1.877 312 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 312 A C 2.404 179.845 177.584 -0.240 0.000 1.186 312 A CA 0.945 52.858 52.037 -0.206 0.000 0.620 312 A CB -0.664 18.217 19.000 -0.199 0.000 0.822 312 A HN 0.199 nan 8.150 nan 0.000 0.443 313 I N -0.722 119.673 120.570 -0.292 0.000 2.202 313 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 313 I C 2.572 178.475 176.117 -0.357 0.000 1.091 313 I CA 1.744 62.841 61.300 -0.339 0.000 1.368 313 I CB -0.363 37.423 38.000 -0.356 0.000 1.058 313 I HN 0.557 nan 8.210 nan 0.000 0.410 314 E N 1.406 121.406 120.200 -0.333 0.000 2.070 314 E HA -0.299 4.051 4.350 -0.000 0.000 0.197 314 E C 2.214 178.680 176.600 -0.223 0.000 1.004 314 E CA 1.722 57.942 56.400 -0.300 0.000 0.805 314 E CB -0.083 29.461 29.700 -0.260 0.000 0.744 314 E HN 0.488 nan 8.360 nan 0.000 0.451 315 A N 0.767 123.473 122.820 -0.190 0.000 1.898 315 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 315 A C 2.110 179.623 177.584 -0.117 0.000 1.181 315 A CA 1.852 53.810 52.037 -0.132 0.000 0.620 315 A CB -0.423 18.509 19.000 -0.114 0.000 0.819 315 A HN 0.181 nan 8.150 nan 0.000 0.442 316 K N -0.077 120.229 120.400 -0.155 0.000 2.103 316 K HA 0.102 4.422 4.320 -0.000 0.000 0.204 316 K C 1.477 178.008 176.600 -0.115 0.000 1.052 316 K CA 1.206 57.414 56.287 -0.131 0.000 0.945 316 K CB -0.364 32.035 32.500 -0.168 0.000 0.722 316 K HN 0.433 nan 8.250 nan 0.000 0.443 317 L N 0.701 121.798 121.223 -0.211 0.000 2.558 317 L HA 0.120 4.460 4.340 -0.000 0.000 0.225 317 L C 0.026 176.921 176.870 0.042 0.000 1.128 317 L CA 0.180 54.907 54.840 -0.187 0.000 0.868 317 L CB -0.277 41.436 42.059 -0.577 0.000 1.006 317 L HN 0.289 nan 8.230 nan 0.000 0.454 318 Q N 0.374 120.156 119.800 -0.030 0.000 2.468 318 Q HA -0.187 4.153 4.340 -0.000 0.000 0.289 318 Q C -0.369 175.632 176.000 0.002 0.000 1.299 318 Q CA 0.315 56.119 55.803 0.002 0.000 0.838 318 Q CB -2.116 26.657 28.738 0.057 0.000 1.195 318 Q HN 0.482 nan 8.270 nan 0.000 0.456 319 L N 0.803 121.978 121.223 -0.081 0.000 2.417 319 L HA 0.249 4.588 4.340 -0.000 0.000 0.268 319 L C 1.223 178.062 176.870 -0.052 0.000 1.158 319 L CA -0.113 54.679 54.840 -0.081 0.000 0.819 319 L CB 0.651 42.553 42.059 -0.262 0.000 1.112 319 L HN 0.212 nan 8.230 nan 0.000 0.458 320 S N 1.381 117.080 115.700 -0.003 0.000 2.593 320 S HA 0.216 4.686 4.470 -0.000 0.000 0.269 320 S C -1.874 172.718 174.600 -0.013 0.000 1.334 320 S CA -1.153 57.049 58.200 0.003 0.000 1.015 320 S CB 0.797 64.017 63.200 0.034 0.000 0.912 320 S HN 0.431 nan 8.310 nan 0.000 0.541 321 P HA -0.161 nan 4.420 nan 0.000 0.218 321 P C 1.046 178.348 177.300 0.004 0.000 1.146 321 P CA 1.483 64.573 63.100 -0.017 0.000 0.813 321 P CB -0.170 31.532 31.700 0.003 0.000 0.778 322 D N -0.692 119.727 120.400 0.033 0.000 2.219 322 D HA -0.175 4.465 4.640 -0.000 0.000 0.205 322 D C 1.453 177.804 176.300 0.086 0.000 0.970 322 D CA 1.228 55.264 54.000 0.060 0.000 0.851 322 D CB -0.591 40.251 40.800 0.071 0.000 0.943 322 D HN 0.040 nan 8.370 nan 0.000 0.488 323 K N 0.354 120.802 120.400 0.078 0.000 2.026 323 K HA 0.052 4.372 4.320 -0.000 0.000 0.208 323 K C 2.049 178.720 176.600 0.117 0.000 1.048 323 K CA 0.633 57.005 56.287 0.141 0.000 0.929 323 K CB -0.327 32.205 32.500 0.053 0.000 0.713 323 K HN 0.339 nan 8.250 nan 0.000 0.439 324 L N 1.361 122.586 121.223 0.002 0.000 2.769 324 L HA 0.096 4.436 4.340 -0.000 0.000 0.240 324 L C 1.714 178.592 176.870 0.013 0.000 1.163 324 L CA -0.038 54.795 54.840 -0.011 0.000 0.962 324 L CB 0.003 41.982 42.059 -0.133 0.000 1.258 324 L HN 0.063 nan 8.230 nan 0.000 0.513 325 S N -1.152 114.576 115.700 0.047 0.000 2.399 325 S HA -0.189 4.281 4.470 -0.000 0.000 0.231 325 S C 2.091 176.775 174.600 0.139 0.000 1.022 325 S CA 1.543 59.790 58.200 0.078 0.000 0.983 325 S CB -0.745 62.501 63.200 0.076 0.000 0.803 325 S HN 0.568 nan 8.310 nan 0.000 0.480 326 T N 0.755 115.394 114.554 0.141 0.000 2.746 326 T HA 0.108 4.458 4.350 -0.000 0.000 0.267 326 T C 2.055 176.888 174.700 0.221 0.000 1.039 326 T CA 1.100 63.312 62.100 0.186 0.000 1.142 326 T CB -0.990 67.976 68.868 0.162 0.000 0.866 326 T HN 0.553 nan 8.240 nan 0.000 0.444 327 A N 2.300 125.211 122.820 0.152 0.000 1.908 327 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 327 A C 2.611 180.296 177.584 0.169 0.000 1.181 327 A CA 1.511 53.621 52.037 0.122 0.000 0.627 327 A CB -0.669 18.348 19.000 0.028 0.000 0.818 327 A HN 0.551 nan 8.150 nan 0.000 0.445 328 R N -1.733 118.853 120.500 0.143 0.000 2.081 328 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 328 R C 2.276 178.804 176.300 0.380 0.000 1.131 328 R CA 1.677 57.923 56.100 0.243 0.000 0.960 328 R CB -0.609 29.763 30.300 0.120 0.000 0.856 328 R HN 0.813 nan 8.270 nan 0.000 0.436 329 H N 0.592 119.802 119.070 0.234 0.000 2.321 329 H HA -0.069 4.487 4.556 -0.000 0.000 0.300 329 H C 1.886 177.367 175.328 0.255 0.000 1.087 329 H CA 1.764 57.942 56.048 0.217 0.000 1.319 329 H CB -0.046 29.826 29.762 0.183 0.000 1.379 329 H HN -0.087 nan 8.280 nan 0.000 0.501 330 V N 0.110 120.203 119.914 0.299 0.000 2.358 330 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 330 V C 2.239 178.514 176.094 0.302 0.000 1.047 330 V CA 1.773 64.294 62.300 0.369 0.000 1.035 330 V CB -0.757 31.288 31.823 0.371 0.000 0.658 330 V HN 0.438 nan 8.190 nan 0.000 0.452 331 F N 1.140 121.164 119.950 0.122 0.000 2.186 331 F HA -0.151 4.376 4.527 0.000 0.000 0.299 331 F C 2.393 178.218 175.800 0.041 0.000 1.090 331 F CA 2.086 60.133 58.000 0.078 0.000 1.307 331 F CB -0.618 38.434 39.000 0.086 0.000 1.019 331 F HN 0.080 nan 8.300 nan 0.000 0.489 332 T N 0.216 114.734 114.554 -0.059 0.000 2.684 332 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 332 T C 1.677 176.184 174.700 -0.321 0.000 1.036 332 T CA 1.790 63.755 62.100 -0.225 0.000 1.148 332 T CB -0.166 68.666 68.868 -0.059 0.000 0.863 332 T HN 0.260 nan 8.240 nan 0.000 0.436 333 E N -0.549 119.454 120.200 -0.329 0.000 2.400 333 E HA 0.079 4.429 4.350 -0.000 0.000 0.195 333 E C 0.748 177.002 176.600 -0.576 0.000 1.012 333 E CA 0.632 56.738 56.400 -0.489 0.000 0.875 333 E CB 0.269 29.561 29.700 -0.680 0.000 0.859 333 E HN 0.651 nan 8.360 nan 0.000 0.498 334 Y N -0.730 119.504 120.300 -0.110 0.000 2.437 334 Y HA 0.325 4.875 4.550 -0.000 0.000 0.266 334 Y C 1.192 177.005 175.900 -0.145 0.000 1.077 334 Y CA 0.230 58.296 58.100 -0.056 0.000 1.235 334 Y CB 1.046 39.423 38.460 -0.138 0.000 1.303 334 Y HN 0.034 nan 8.280 nan 0.000 0.536 335 G N 1.604 110.317 108.800 -0.144 0.000 2.725 335 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 335 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 335 G C -0.742 174.220 174.900 0.103 0.000 1.357 335 G CA -0.440 44.520 45.100 -0.234 0.000 0.866 335 G HN 0.265 nan 8.290 nan 0.000 0.548 336 N N 0.308 119.156 118.700 0.246 0.000 2.401 336 N HA 0.411 5.151 4.740 -0.000 0.000 0.255 336 N C 1.011 176.690 175.510 0.282 0.000 1.110 336 N CA -0.209 53.033 53.050 0.320 0.000 0.949 336 N CB 0.305 38.966 38.487 0.290 0.000 1.110 336 N HN 0.482 nan 8.380 nan 0.000 0.490 337 M N 2.639 122.332 119.600 0.155 0.000 2.637 337 M HA 0.058 4.538 4.480 -0.000 0.000 0.286 337 M C 0.345 176.685 176.300 0.067 0.000 1.246 337 M CA -0.202 55.138 55.300 0.066 0.000 0.978 337 M CB -0.089 32.441 32.600 -0.116 0.000 1.417 337 M HN 0.549 nan 8.290 nan 0.000 0.487 338 Q N -0.633 119.243 119.800 0.127 0.000 1.786 338 Q HA -0.322 4.018 4.340 -0.000 0.000 0.369 338 Q C 1.547 177.513 176.000 -0.057 0.000 0.796 338 Q CA 2.564 58.367 55.803 -0.001 0.000 0.877 338 Q CB -1.590 27.042 28.738 -0.177 0.000 3.276 338 Q HN 0.606 nan 8.270 nan 0.000 0.718 339 S N -0.261 115.373 115.700 -0.110 0.000 2.423 339 S HA 0.030 4.500 4.470 -0.000 0.000 0.231 339 S C 1.813 176.466 174.600 0.089 0.000 1.014 339 S CA 1.278 59.424 58.200 -0.090 0.000 0.965 339 S CB -0.370 62.773 63.200 -0.095 0.000 0.785 339 S HN 0.696 nan 8.310 nan 0.000 0.495 340 A N 1.911 124.814 122.820 0.137 0.000 2.014 340 A HA 0.036 4.355 4.320 -0.000 0.000 0.218 340 A C 2.340 180.134 177.584 0.350 0.000 1.163 340 A CA 1.683 53.895 52.037 0.292 0.000 0.652 340 A CB -1.534 17.603 19.000 0.230 0.000 0.808 340 A HN 0.590 nan 8.150 nan 0.000 0.449 341 T N -0.405 114.264 114.554 0.193 0.000 2.665 341 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 341 T C 1.789 176.614 174.700 0.209 0.000 1.035 341 T CA 1.579 63.782 62.100 0.171 0.000 1.151 341 T CB -0.791 68.201 68.868 0.206 0.000 0.862 341 T HN 0.203 nan 8.240 nan 0.000 0.438 342 V N 0.423 120.397 119.914 0.100 0.000 2.469 342 V HA -0.199 3.921 4.120 -0.000 0.000 0.251 342 V C 2.028 178.019 176.094 -0.173 0.000 1.064 342 V CA 1.560 63.806 62.300 -0.091 0.000 1.066 342 V CB -0.705 30.952 31.823 -0.277 0.000 0.667 342 V HN 0.575 nan 8.190 nan 0.000 0.461 343 Y N -1.185 119.187 120.300 0.120 0.000 2.242 343 Y HA -0.109 4.441 4.550 -0.000 0.000 0.291 343 Y C 2.118 178.047 175.900 0.048 0.000 1.137 343 Y CA 1.889 60.029 58.100 0.065 0.000 1.181 343 Y CB -0.670 37.803 38.460 0.023 0.000 0.989 343 Y HN 0.285 nan 8.280 nan 0.000 0.527 344 F N -1.079 118.917 119.950 0.076 0.000 2.186 344 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 344 F C 2.244 178.079 175.800 0.059 0.000 1.090 344 F CA 1.064 59.066 58.000 0.004 0.000 1.307 344 F CB -0.830 38.096 39.000 -0.124 0.000 1.019 344 F HN -0.194 nan 8.300 nan 0.000 0.489 345 V N -0.299 119.761 119.914 0.242 0.000 2.379 345 V HA -0.312 3.808 4.120 -0.000 0.000 0.245 345 V C 2.363 178.533 176.094 0.127 0.000 1.044 345 V CA 1.792 64.199 62.300 0.180 0.000 1.036 345 V CB -0.559 31.342 31.823 0.129 0.000 0.664 345 V HN 0.365 nan 8.190 nan 0.000 0.453 346 M N 0.242 119.887 119.600 0.074 0.000 2.117 346 M HA -0.204 4.276 4.480 -0.000 0.000 0.262 346 M C 2.000 178.378 176.300 0.130 0.000 1.065 346 M CA 2.307 57.647 55.300 0.068 0.000 1.114 346 M CB -0.321 32.283 32.600 0.006 0.000 1.361 346 M HN 0.359 nan 8.290 nan 0.000 0.408 347 D N 0.010 120.469 120.400 0.097 0.000 2.149 347 D HA -0.230 4.410 4.640 -0.000 0.000 0.198 347 D C 1.800 178.146 176.300 0.077 0.000 0.990 347 D CA 1.555 55.593 54.000 0.064 0.000 0.839 347 D CB 0.015 40.800 40.800 -0.024 0.000 0.948 347 D HN 0.430 nan 8.370 nan 0.000 0.460 348 E N -0.411 119.857 120.200 0.113 0.000 2.047 348 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 348 E C 2.002 178.652 176.600 0.084 0.000 0.987 348 E CA 0.620 57.090 56.400 0.118 0.000 0.799 348 E CB -0.591 29.225 29.700 0.194 0.000 0.752 348 E HN 0.271 nan 8.360 nan 0.000 0.449 349 L N 1.320 122.605 121.223 0.104 0.000 1.990 349 L HA -0.238 4.101 4.340 -0.000 0.000 0.213 349 L C 2.329 179.231 176.870 0.053 0.000 1.072 349 L CA 2.756 57.649 54.840 0.088 0.000 0.755 349 L CB -0.826 41.305 42.059 0.120 0.000 0.889 349 L HN 0.230 nan 8.230 nan 0.000 0.432 350 R N -0.627 119.921 120.500 0.081 0.000 2.115 350 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 350 R C 2.081 178.366 176.300 -0.024 0.000 1.111 350 R CA 1.541 57.639 56.100 -0.003 0.000 0.976 350 R CB -0.800 29.482 30.300 -0.031 0.000 0.870 350 R HN 0.321 nan 8.270 nan 0.000 0.445 351 K N -0.021 120.382 120.400 0.006 0.000 2.031 351 K HA 0.049 4.369 4.320 -0.000 0.000 0.205 351 K C 2.156 178.758 176.600 0.002 0.000 1.049 351 K CA 0.950 57.238 56.287 0.002 0.000 0.939 351 K CB -0.018 32.492 32.500 0.016 0.000 0.717 351 K HN 0.004 nan 8.250 nan 0.000 0.438 352 R N 0.807 121.309 120.500 0.004 0.000 2.091 352 R HA -0.037 4.303 4.340 -0.000 0.000 0.238 352 R C 2.285 178.586 176.300 0.001 0.000 1.136 352 R CA 1.169 57.268 56.100 -0.003 0.000 0.959 352 R CB -1.020 29.275 30.300 -0.008 0.000 0.856 352 R HN 0.100 nan 8.270 nan 0.000 0.437 353 S N 0.754 116.450 115.700 -0.008 0.000 2.400 353 S HA -0.141 4.329 4.470 -0.000 0.000 0.232 353 S C 1.920 176.538 174.600 0.030 0.000 1.025 353 S CA 1.330 59.521 58.200 -0.015 0.000 0.993 353 S CB -0.137 63.022 63.200 -0.068 0.000 0.808 353 S HN 0.509 nan 8.310 nan 0.000 0.478 354 A N 0.743 123.580 122.820 0.028 0.000 1.878 354 A HA 0.095 4.415 4.320 -0.000 0.000 0.213 354 A C 2.308 179.983 177.584 0.151 0.000 1.192 354 A CA 0.948 53.039 52.037 0.090 0.000 0.619 354 A CB -0.714 18.279 19.000 -0.013 0.000 0.837 354 A HN 0.324 nan 8.150 nan 0.000 0.446 355 V N 0.465 120.417 119.914 0.063 0.000 2.358 355 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 355 V C 2.005 178.113 176.094 0.023 0.000 1.047 355 V CA 2.130 64.455 62.300 0.042 0.000 1.035 355 V CB -0.756 31.078 31.823 0.019 0.000 0.658 355 V HN 0.624 nan 8.190 nan 0.000 0.452 356 E N -0.203 120.005 120.200 0.013 0.000 2.494 356 E HA 0.228 4.578 4.350 -0.000 0.000 0.193 356 E C 1.424 177.997 176.600 -0.046 0.000 1.074 356 E CA 0.483 56.876 56.400 -0.012 0.000 0.867 356 E CB 0.080 29.776 29.700 -0.007 0.000 0.924 356 E HN 0.639 nan 8.360 nan 0.000 0.502 357 G N 2.298 111.061 108.800 -0.062 0.000 2.198 357 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 357 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 357 G C 0.055 174.834 174.900 -0.202 0.000 1.042 357 G CA -0.200 44.729 45.100 -0.285 0.000 0.791 357 G HN 0.018 nan 8.290 nan 0.000 0.502 358 R N 0.298 120.793 120.500 -0.009 0.000 2.615 358 R HA 0.449 4.789 4.340 -0.000 0.000 0.270 358 R C 1.957 178.291 176.300 0.057 0.000 1.081 358 R CA 0.266 56.369 56.100 0.005 0.000 1.154 358 R CB 0.615 30.909 30.300 -0.009 0.000 1.063 358 R HN 0.555 nan 8.270 nan 0.000 0.519 359 S N -0.522 115.179 115.700 0.002 0.000 2.423 359 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 359 S C 1.070 175.630 174.600 -0.068 0.000 1.014 359 S CA 1.038 59.232 58.200 -0.010 0.000 0.965 359 S CB -0.235 62.952 63.200 -0.022 0.000 0.785 359 S HN 0.793 nan 8.310 nan 0.000 0.495 360 T N -1.813 112.685 114.554 -0.094 0.000 2.883 360 T HA 0.515 4.865 4.350 -0.000 0.000 0.296 360 T C 0.819 175.392 174.700 -0.213 0.000 1.117 360 T CA -0.093 61.905 62.100 -0.171 0.000 1.006 360 T CB 1.364 70.129 68.868 -0.171 0.000 1.191 360 T HN 0.149 nan 8.240 nan 0.000 0.508 361 T N -1.976 112.394 114.554 -0.307 0.000 3.051 361 T HA 0.168 4.518 4.350 -0.000 0.000 0.269 361 T C 1.428 175.903 174.700 -0.375 0.000 1.127 361 T CA 0.699 62.574 62.100 -0.376 0.000 1.107 361 T CB -0.605 67.867 68.868 -0.660 0.000 0.898 361 T HN 1.025 nan 8.240 nan 0.000 0.517 362 G N 0.997 109.477 108.800 -0.532 0.000 4.294 362 G HA2 0.402 4.362 3.960 -0.000 0.000 0.301 362 G HA3 0.402 4.362 3.960 -0.000 0.000 0.301 362 G C -0.155 174.444 174.900 -0.503 0.000 1.321 362 G CA -0.292 44.141 45.100 -1.111 0.000 1.190 362 G HN 0.354 nan 8.290 nan 0.000 0.600 363 D N -0.516 119.741 120.400 -0.238 0.000 2.772 363 D HA -0.145 4.495 4.640 -0.000 0.000 0.233 363 D C 1.658 177.937 176.300 -0.036 0.000 1.143 363 D CA 1.987 55.939 54.000 -0.080 0.000 0.700 363 D CB -1.154 39.643 40.800 -0.005 0.000 1.076 363 D HN 1.227 nan 8.370 nan 0.000 0.430 364 G N -2.008 106.754 108.800 -0.063 0.000 2.217 364 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.246 364 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.246 364 G C 0.414 175.314 174.900 -0.000 0.000 0.990 364 G CA 0.319 45.404 45.100 -0.026 0.000 0.627 364 G HN 0.567 nan 8.290 nan 0.000 0.522 365 L N 0.171 121.410 121.223 0.026 0.000 2.375 365 L HA 0.518 4.858 4.340 -0.000 0.000 0.268 365 L C 1.623 178.560 176.870 0.112 0.000 1.058 365 L CA -0.291 54.623 54.840 0.123 0.000 0.803 365 L CB 1.406 43.627 42.059 0.269 0.000 1.212 365 L HN 0.239 nan 8.230 nan 0.000 0.451 366 Q N 1.107 120.957 119.800 0.083 0.000 2.107 366 Q HA 0.008 4.348 4.340 -0.000 0.000 0.195 366 Q C -0.487 175.407 176.000 -0.177 0.000 0.964 366 Q CA 0.887 56.609 55.803 -0.135 0.000 0.833 366 Q CB 0.267 28.820 28.738 -0.308 0.000 0.910 366 Q HN 0.575 nan 8.270 nan 0.000 0.465 367 W N -0.457 120.943 121.300 0.168 0.000 2.551 367 W HA 0.648 5.309 4.660 0.000 0.000 0.330 367 W C 0.032 176.281 176.519 -0.451 0.000 1.063 367 W CA -0.543 56.778 57.345 -0.039 0.000 1.222 367 W CB 1.724 31.131 29.460 -0.088 0.000 1.349 367 W HN 0.141 nan 8.180 nan 0.000 0.536 368 G N 0.273 108.609 108.800 -0.774 0.000 2.694 368 G HA2 0.566 4.526 3.960 -0.000 0.000 0.290 368 G HA3 0.566 4.526 3.960 -0.000 0.000 0.290 368 G C -2.100 172.224 174.900 -0.961 0.000 1.386 368 G CA -0.893 43.162 45.100 -1.742 0.000 0.872 368 G HN 0.614 nan 8.290 nan 0.000 0.475 369 V N 0.914 120.242 119.914 -0.978 0.000 2.487 369 V HA 0.779 4.899 4.120 -0.000 0.000 0.298 369 V C -0.814 175.028 176.094 -0.419 0.000 1.028 369 V CA -0.929 60.991 62.300 -0.632 0.000 0.860 369 V CB 1.105 32.517 31.823 -0.686 0.000 0.991 369 V HN 0.836 nan 8.190 nan 0.000 0.427 370 L N 6.981 128.044 121.223 -0.267 0.000 2.292 370 L HA 0.648 4.988 4.340 -0.000 0.000 0.284 370 L C -1.096 175.712 176.870 -0.103 0.000 1.065 370 L CA -0.330 54.412 54.840 -0.164 0.000 0.806 370 L CB 1.112 43.056 42.059 -0.193 0.000 1.175 370 L HN 0.731 nan 8.230 nan 0.000 0.431 371 L N 4.951 126.142 121.223 -0.052 0.000 2.385 371 L HA 0.721 5.061 4.340 -0.000 0.000 0.273 371 L C -0.044 176.692 176.870 -0.223 0.000 0.990 371 L CA -0.558 54.264 54.840 -0.029 0.000 0.821 371 L CB 1.947 44.111 42.059 0.175 0.000 1.279 371 L HN 0.753 nan 8.230 nan 0.000 0.412 372 G N 2.298 110.941 108.800 -0.262 0.000 2.519 372 G HA2 0.802 4.762 3.960 -0.000 0.000 0.307 372 G HA3 0.802 4.762 3.960 -0.000 0.000 0.307 372 G C -1.522 173.162 174.900 -0.360 0.000 1.266 372 G CA -0.389 44.416 45.100 -0.491 0.000 0.970 372 G HN 0.408 nan 8.290 nan 0.000 0.481 373 F N -0.511 119.465 119.950 0.045 0.000 2.608 373 F HA 0.890 5.417 4.527 0.000 0.000 0.309 373 F C 0.280 176.102 175.800 0.037 0.000 1.103 373 F CA -0.925 57.079 58.000 0.007 0.000 0.954 373 F CB 1.831 40.831 39.000 0.001 0.000 1.267 373 F HN 0.912 nan 8.300 nan 0.000 0.444 374 G N 0.090 108.982 108.800 0.152 0.000 2.634 374 G HA2 0.632 4.592 3.960 -0.000 0.000 0.309 374 G HA3 0.632 4.592 3.960 -0.000 0.000 0.309 374 G C -3.446 171.478 174.900 0.041 0.000 1.299 374 G CA -1.859 43.355 45.100 0.191 0.000 0.798 374 G HN 0.349 nan 8.290 nan 0.000 0.490 375 P HA 0.200 nan 4.420 nan 0.000 0.259 375 P C 0.781 178.087 177.300 0.010 0.000 1.155 375 P CA 2.103 65.237 63.100 0.057 0.000 0.759 375 P CB 0.804 32.558 31.700 0.089 0.000 0.753 376 G N 2.449 111.266 108.800 0.029 0.000 4.142 376 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.131 376 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.131 376 G C -0.662 174.259 174.900 0.036 0.000 2.153 376 G CA -0.467 44.638 45.100 0.009 0.000 0.993 376 G HN 0.553 nan 8.290 nan 0.000 0.294 377 L N 3.195 124.431 121.223 0.021 0.000 2.455 377 L HA 0.648 4.988 4.340 -0.000 0.000 0.272 377 L C 0.073 176.902 176.870 -0.068 0.000 1.174 377 L CA 0.282 55.115 54.840 -0.011 0.000 0.869 377 L CB 1.226 43.285 42.059 0.001 0.000 1.130 377 L HN 0.269 nan 8.230 nan 0.000 0.474 378 S N 5.926 121.523 115.700 -0.172 0.000 2.451 378 S HA 0.637 5.107 4.470 -0.000 0.000 0.301 378 S C -0.548 173.941 174.600 -0.184 0.000 1.116 378 S CA -0.559 57.465 58.200 -0.293 0.000 1.093 378 S CB 1.156 63.889 63.200 -0.778 0.000 1.017 378 S HN 0.353 nan 8.310 nan 0.000 0.482 379 I N 3.170 123.692 120.570 -0.079 0.000 2.382 379 I HA 0.376 4.546 4.170 -0.000 0.000 0.286 379 I C -0.084 176.039 176.117 0.010 0.000 1.002 379 I CA -0.615 60.700 61.300 0.026 0.000 1.135 379 I CB 1.363 39.391 38.000 0.047 0.000 1.288 379 I HN 0.523 nan 8.210 nan 0.000 0.448 380 E N 5.125 125.340 120.200 0.024 0.000 2.113 380 E HA 0.434 4.784 4.350 -0.000 0.000 0.273 380 E C -0.618 175.979 176.600 -0.005 0.000 0.924 380 E CA -0.367 56.037 56.400 0.006 0.000 0.764 380 E CB 2.125 31.831 29.700 0.010 0.000 1.104 380 E HN 0.410 nan 8.360 nan 0.000 0.406 381 T N 1.835 116.381 114.554 -0.013 0.000 2.786 381 T HA 0.403 4.753 4.350 -0.000 0.000 0.283 381 T C -0.186 174.480 174.700 -0.056 0.000 0.992 381 T CA -0.554 61.526 62.100 -0.033 0.000 0.954 381 T CB 1.319 70.171 68.868 -0.026 0.000 0.934 381 T HN 0.076 nan 8.240 nan 0.000 0.440 382 V N 3.892 123.755 119.914 -0.086 0.000 2.444 382 V HA 0.354 4.474 4.120 -0.000 0.000 0.294 382 V C 0.007 176.028 176.094 -0.122 0.000 1.022 382 V CA -0.906 61.342 62.300 -0.087 0.000 0.850 382 V CB 1.822 33.592 31.823 -0.089 0.000 0.992 382 V HN 0.734 nan 8.190 nan 0.000 0.426 383 V N 6.877 126.738 119.914 -0.087 0.000 2.427 383 V HA 0.335 4.455 4.120 -0.000 0.000 0.268 383 V C 0.076 176.167 176.094 -0.004 0.000 1.046 383 V CA -0.091 62.161 62.300 -0.080 0.000 0.970 383 V CB 0.876 32.668 31.823 -0.050 0.000 1.001 383 V HN 0.598 nan 8.190 nan 0.000 0.476 384 L N 5.688 126.876 121.223 -0.060 0.000 2.325 384 L HA 0.627 4.967 4.340 -0.000 0.000 0.278 384 L C 0.250 177.231 176.870 0.187 0.000 1.023 384 L CA -0.577 54.291 54.840 0.048 0.000 0.811 384 L CB 1.687 43.714 42.059 -0.054 0.000 1.249 384 L HN 0.525 nan 8.230 nan 0.000 0.431 385 R N 1.520 122.135 120.500 0.190 0.000 2.294 385 R HA 0.360 4.700 4.340 -0.000 0.000 0.319 385 R C 0.007 176.398 176.300 0.153 0.000 0.984 385 R CA -0.345 55.731 56.100 -0.040 0.000 0.861 385 R CB 1.560 31.656 30.300 -0.340 0.000 1.104 385 R HN 0.852 nan 8.270 nan 0.000 0.451 386 S N 4.073 119.874 115.700 0.169 0.000 2.617 386 S HA 0.335 4.805 4.470 -0.000 0.000 0.259 386 S C 0.202 174.720 174.600 -0.137 0.000 1.301 386 S CA -0.517 57.717 58.200 0.057 0.000 0.984 386 S CB 0.921 64.068 63.200 -0.088 0.000 0.954 386 S HN 0.453 nan 8.310 nan 0.000 0.572 387 M N 1.310 120.763 119.600 -0.245 0.000 2.530 387 M HA 0.504 4.984 4.480 -0.000 0.000 0.307 387 M C -2.877 173.266 176.300 -0.263 0.000 1.161 387 M CA -2.507 52.653 55.300 -0.234 0.000 0.903 387 M CB 1.314 33.770 32.600 -0.238 0.000 1.711 387 M HN 0.442 nan 8.290 nan 0.000 0.451 388 P HA 0.261 nan 4.420 nan 0.000 0.271 388 P C -0.839 176.170 177.300 -0.485 0.000 1.216 388 P CA -0.151 62.737 63.100 -0.353 0.000 0.771 388 P CB 0.359 31.826 31.700 -0.388 0.000 0.864 389 L N 4.582 125.566 121.223 -0.398 0.000 2.255 389 L HA 0.248 4.588 4.340 -0.000 0.000 0.289 389 L C 0.538 177.185 176.870 -0.373 0.000 1.046 389 L CA -0.509 54.093 54.840 -0.396 0.000 0.816 389 L CB 0.267 42.153 42.059 -0.289 0.000 1.197 389 L HN 0.393 nan 8.230 nan 0.000 0.427 390 H N 3.206 122.176 119.070 -0.166 0.000 2.818 390 H HA 0.240 4.796 4.556 -0.000 0.000 0.269 390 H C -0.051 175.205 175.328 -0.119 0.000 1.277 390 H CA -0.461 55.537 56.048 -0.083 0.000 1.290 390 H CB -0.018 29.706 29.762 -0.064 0.000 1.479 390 H HN 0.541 nan 8.280 nan 0.000 0.507 391 H N 0.000 119.103 119.070 0.056 0.000 2.539 391 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 391 H CA 0.000 56.061 56.048 0.022 0.000 1.023 391 H CB 0.000 29.763 29.762 0.001 0.000 1.292 391 H HN 0.000 nan 8.280 nan 0.000 0.496