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 1bp6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDITHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRTL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.367 176.300 0.111 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.650 32.600 0.084 0.000 1.302 2 L N 1.111 122.416 121.223 0.137 0.000 2.043 2 L HA -0.223 4.118 4.340 0.001 0.000 0.212 2 L C 1.853 178.908 176.870 0.308 0.000 1.075 2 L CA 2.501 57.466 54.840 0.209 0.000 0.752 2 L CB -0.118 42.057 42.059 0.192 0.000 0.891 2 L HN 0.916 nan 8.230 nan 0.000 0.432 3 E N -1.012 119.333 120.200 0.241 0.000 2.511 3 E HA -0.252 4.099 4.350 0.001 0.000 0.196 3 E C 1.839 178.616 176.600 0.294 0.000 1.066 3 E CA 0.251 56.830 56.400 0.298 0.000 0.871 3 E CB -0.044 29.765 29.700 0.181 0.000 0.863 3 E HN 0.357 nan 8.360 nan 0.000 0.520 4 Q N 1.746 121.662 119.800 0.193 0.000 2.133 4 Q HA -0.126 4.214 4.340 0.001 0.000 0.208 4 Q C -0.710 175.357 176.000 0.112 0.000 0.991 4 Q CA 2.187 58.063 55.803 0.121 0.000 0.867 4 Q CB -1.132 27.647 28.738 0.068 0.000 0.911 4 Q HN 0.311 nan 8.270 nan 0.000 0.417 5 P HA -0.185 nan 4.420 nan 0.000 0.216 5 P C 0.736 178.126 177.300 0.149 0.000 1.153 5 P CA 1.363 64.490 63.100 0.044 0.000 0.858 5 P CB -0.297 31.280 31.700 -0.205 0.000 0.789 6 Y N 0.101 120.518 120.300 0.195 0.000 2.200 6 Y HA -0.129 4.421 4.550 0.000 0.000 0.290 6 Y C 1.972 177.900 175.900 0.047 0.000 1.137 6 Y CA 1.360 59.551 58.100 0.151 0.000 1.163 6 Y CB -0.990 37.581 38.460 0.186 0.000 0.988 6 Y HN -0.203 nan 8.280 nan 0.000 0.518 7 L N -0.140 121.058 121.223 -0.041 0.000 2.093 7 L HA -0.205 4.136 4.340 0.001 0.000 0.208 7 L C 2.023 178.788 176.870 -0.175 0.000 1.085 7 L CA 1.436 56.193 54.840 -0.139 0.000 0.755 7 L CB -0.622 41.443 42.059 0.009 0.000 0.904 7 L HN 0.172 nan 8.230 nan 0.000 0.435 8 D N 0.196 120.535 120.400 -0.102 0.000 2.117 8 D HA -0.191 4.450 4.640 0.001 0.000 0.197 8 D C 2.261 178.461 176.300 -0.166 0.000 0.987 8 D CA 0.989 54.933 54.000 -0.093 0.000 0.829 8 D CB -0.144 40.637 40.800 -0.032 0.000 0.961 8 D HN 0.231 nan 8.370 nan 0.000 0.460 9 L N 0.539 121.618 121.223 -0.241 0.000 2.046 9 L HA -0.200 4.141 4.340 0.001 0.000 0.208 9 L C 2.232 178.851 176.870 -0.419 0.000 1.077 9 L CA 1.414 56.004 54.840 -0.418 0.000 0.747 9 L CB -0.237 41.533 42.059 -0.481 0.000 0.896 9 L HN -0.022 nan 8.230 nan 0.000 0.432 10 A N -0.011 122.541 122.820 -0.447 0.000 1.902 10 A HA -0.253 4.067 4.320 0.001 0.000 0.217 10 A C 2.235 179.684 177.584 -0.226 0.000 1.181 10 A CA 1.899 53.727 52.037 -0.348 0.000 0.623 10 A CB -0.374 18.409 19.000 -0.361 0.000 0.818 10 A HN 0.424 nan 8.150 nan 0.000 0.443 11 K N -0.389 119.895 120.400 -0.194 0.000 2.002 11 K HA -0.158 4.162 4.320 0.001 0.000 0.209 11 K C 2.254 178.769 176.600 -0.141 0.000 1.048 11 K CA 1.577 57.781 56.287 -0.139 0.000 0.930 11 K CB -0.217 32.219 32.500 -0.106 0.000 0.714 11 K HN 0.440 nan 8.250 nan 0.000 0.438 12 K N 1.105 121.412 120.400 -0.155 0.000 2.074 12 K HA -0.177 4.144 4.320 0.001 0.000 0.209 12 K C 1.967 178.471 176.600 -0.161 0.000 1.048 12 K CA 1.553 57.754 56.287 -0.144 0.000 0.926 12 K CB -0.022 32.386 32.500 -0.154 0.000 0.713 12 K HN -0.030 nan 8.250 nan 0.000 0.444 13 V N 1.527 121.322 119.914 -0.198 0.000 2.427 13 V HA -0.224 3.896 4.120 0.001 0.000 0.248 13 V C 2.325 178.332 176.094 -0.144 0.000 1.051 13 V CA 1.349 63.547 62.300 -0.170 0.000 1.048 13 V CB -0.334 31.381 31.823 -0.180 0.000 0.666 13 V HN 0.297 nan 8.190 nan 0.000 0.456 14 L N 1.110 122.234 121.223 -0.165 0.000 2.012 14 L HA -0.203 4.138 4.340 0.001 0.000 0.210 14 L C 2.070 178.828 176.870 -0.186 0.000 1.073 14 L CA 2.258 56.977 54.840 -0.201 0.000 0.748 14 L CB -0.542 41.418 42.059 -0.165 0.000 0.891 14 L HN 0.619 nan 8.230 nan 0.000 0.431 15 D N -2.761 117.561 120.400 -0.129 0.000 2.369 15 D HA -0.044 4.597 4.640 0.001 0.000 0.211 15 D C 1.181 177.440 176.300 -0.069 0.000 1.077 15 D CA 0.172 54.116 54.000 -0.093 0.000 0.842 15 D CB 0.290 41.046 40.800 -0.073 0.000 0.947 15 D HN 0.298 nan 8.370 nan 0.000 0.509 16 E N -0.375 119.773 120.200 -0.087 0.000 2.603 16 E HA 0.186 4.536 4.350 0.001 0.000 0.218 16 E C 0.868 177.365 176.600 -0.170 0.000 0.878 16 E CA -0.208 56.137 56.400 -0.092 0.000 1.348 16 E CB 0.961 30.607 29.700 -0.089 0.000 1.318 16 E HN 0.217 nan 8.360 nan 0.000 0.673 17 G N 1.607 110.320 108.800 -0.145 0.000 2.398 17 G HA2 0.166 4.126 3.960 0.001 0.000 0.246 17 G HA3 0.166 4.126 3.960 0.001 0.000 0.246 17 G C -0.552 174.324 174.900 -0.039 0.000 1.289 17 G CA -0.137 44.856 45.100 -0.177 0.000 0.869 17 G HN 0.115 nan 8.290 nan 0.000 0.543 18 H N 0.390 119.546 119.070 0.145 0.000 2.472 18 H HA 0.457 5.013 4.556 0.001 0.000 0.335 18 H C -0.579 174.813 175.328 0.107 0.000 1.136 18 H CA -1.838 54.306 56.048 0.160 0.000 1.264 18 H CB 0.937 30.761 29.762 0.104 0.000 1.486 18 H HN 0.364 nan 8.280 nan 0.000 0.517 19 F N 2.607 122.612 119.950 0.091 0.000 2.557 19 F HA 0.158 4.685 4.527 0.001 0.000 0.384 19 F C 0.374 176.125 175.800 -0.082 0.000 1.057 19 F CA 0.273 58.168 58.000 -0.175 0.000 1.169 19 F CB 0.120 38.997 39.000 -0.204 0.000 1.070 19 F HN 0.496 nan 8.300 nan 0.000 0.554 20 K N 9.079 129.265 120.400 -0.357 0.000 2.443 20 K HA 0.475 4.795 4.320 0.001 0.000 0.252 20 K C -3.209 173.195 176.600 -0.327 0.000 0.933 20 K CA -2.002 54.182 56.287 -0.172 0.000 0.792 20 K CB 2.473 34.905 32.500 -0.114 0.000 1.185 20 K HN 0.273 nan 8.250 nan 0.000 0.425 21 P HA 0.210 nan 4.420 nan 0.000 0.294 21 P C -1.313 175.968 177.300 -0.032 0.000 1.294 21 P CA -0.329 62.779 63.100 0.013 0.000 0.827 21 P CB 1.401 33.267 31.700 0.276 0.000 0.992 22 D N 1.561 121.913 120.400 -0.080 0.000 2.569 22 D HA 0.266 4.907 4.640 0.001 0.000 0.266 22 D C 1.733 177.880 176.300 -0.254 0.000 1.164 22 D CA -0.883 53.045 54.000 -0.120 0.000 1.071 22 D CB 0.242 40.999 40.800 -0.072 0.000 1.183 22 D HN 0.116 nan 8.370 nan 0.000 0.613 23 I N -0.767 119.688 120.570 -0.191 0.000 2.121 23 I HA -0.339 3.832 4.170 0.001 0.000 0.243 23 I C 1.536 177.397 176.117 -0.427 0.000 1.047 23 I CA 2.012 63.167 61.300 -0.242 0.000 1.308 23 I CB -0.561 37.380 38.000 -0.098 0.000 1.015 23 I HN 0.476 nan 8.210 nan 0.000 0.410 24 T N -1.422 112.958 114.554 -0.290 0.000 3.107 24 T HA 0.077 4.428 4.350 0.001 0.000 0.249 24 T C 0.368 174.986 174.700 -0.136 0.000 1.096 24 T CA -0.060 61.908 62.100 -0.219 0.000 1.012 24 T CB -0.045 68.776 68.868 -0.079 0.000 0.977 24 T HN 0.322 nan 8.240 nan 0.000 0.527 25 H N 0.153 119.253 119.070 0.050 0.000 2.899 25 H HA -0.153 4.403 4.556 0.001 0.000 0.282 25 H C 1.314 176.690 175.328 0.080 0.000 1.198 25 H CA 0.989 57.074 56.048 0.061 0.000 1.140 25 H CB -2.520 27.279 29.762 0.063 0.000 1.317 25 H HN 0.348 nan 8.280 nan 0.000 0.375 26 T N -0.433 114.211 114.554 0.150 0.000 2.720 26 T HA 0.100 4.450 4.350 0.001 0.000 0.268 26 T C 1.427 176.219 174.700 0.152 0.000 1.037 26 T CA 1.805 63.986 62.100 0.134 0.000 1.144 26 T CB -0.159 68.769 68.868 0.101 0.000 0.864 26 T HN 1.025 nan 8.240 nan 0.000 0.444 27 G N 0.939 109.804 108.800 0.109 0.000 2.906 27 G HA2 0.219 4.179 3.960 0.001 0.000 0.686 27 G HA3 0.219 4.179 3.960 0.001 0.000 0.686 27 G C -0.399 174.332 174.900 -0.282 0.000 1.170 27 G CA -0.640 44.358 45.100 -0.171 0.000 0.775 27 G HN 0.708 nan 8.290 nan 0.000 0.630 28 T N -0.728 113.420 114.554 -0.676 0.000 2.900 28 T HA 0.723 5.073 4.350 0.001 0.000 0.303 28 T C -1.035 173.248 174.700 -0.694 0.000 1.142 28 T CA -0.936 60.862 62.100 -0.504 0.000 1.007 28 T CB 2.047 70.685 68.868 -0.383 0.000 1.156 28 T HN 0.913 nan 8.240 nan 0.000 0.490 29 Y N 1.385 121.567 120.300 -0.198 0.000 2.335 29 Y HA 0.666 5.216 4.550 0.001 0.000 0.338 29 Y C 0.781 176.630 175.900 -0.084 0.000 0.977 29 Y CA -0.259 57.777 58.100 -0.107 0.000 1.114 29 Y CB 2.004 40.433 38.460 -0.052 0.000 1.182 29 Y HN 1.089 nan 8.280 nan 0.000 0.463 30 S N 4.031 119.764 115.700 0.055 0.000 2.607 30 S HA 0.887 5.357 4.470 0.001 0.000 0.273 30 S C -1.126 173.461 174.600 -0.022 0.000 1.148 30 S CA -0.836 57.385 58.200 0.034 0.000 0.833 30 S CB 1.437 64.674 63.200 0.061 0.000 1.130 30 S HN 0.669 nan 8.310 nan 0.000 0.470 31 I N -1.387 119.179 120.570 -0.006 0.000 3.002 31 I HA 0.898 5.068 4.170 0.001 0.000 0.310 31 I C -1.589 174.644 176.117 0.193 0.000 1.087 31 I CA -1.287 60.026 61.300 0.021 0.000 1.017 31 I CB 2.026 39.976 38.000 -0.083 0.000 1.226 31 I HN 0.678 nan 8.210 nan 0.000 0.443 32 F N 2.252 122.250 119.950 0.080 0.000 2.539 32 F HA 0.761 5.288 4.527 0.001 0.000 0.318 32 F C 0.127 175.991 175.800 0.106 0.000 1.135 32 F CA -0.103 57.955 58.000 0.096 0.000 0.915 32 F CB 1.700 40.764 39.000 0.106 0.000 1.176 32 F HN 0.980 nan 8.300 nan 0.000 0.440 33 G N 4.089 112.571 108.800 -0.530 0.000 3.269 33 G HA2 0.115 4.076 3.960 0.001 0.000 0.668 33 G HA3 0.115 4.076 3.960 0.001 0.000 0.668 33 G C -1.666 173.212 174.900 -0.037 0.000 1.100 33 G CA -0.189 44.696 45.100 -0.358 0.000 0.940 33 G HN 1.375 nan 8.290 nan 0.000 0.438 34 H N 0.508 119.525 119.070 -0.088 0.000 3.079 34 H HA 0.747 5.303 4.556 0.000 0.000 0.356 34 H C -0.833 174.530 175.328 0.057 0.000 1.221 34 H CA -0.409 55.633 56.048 -0.009 0.000 1.185 34 H CB 2.004 31.750 29.762 -0.028 0.000 1.882 34 H HN 0.657 nan 8.280 nan 0.000 0.543 35 Q N 4.639 124.151 119.800 -0.479 0.000 2.263 35 Q HA 0.471 4.811 4.340 0.001 0.000 0.266 35 Q C -1.585 174.240 176.000 -0.291 0.000 1.002 35 Q CA -0.798 54.855 55.803 -0.249 0.000 0.790 35 Q CB 1.545 30.149 28.738 -0.224 0.000 1.272 35 Q HN 0.671 nan 8.270 nan 0.000 0.435 36 M N 2.906 122.429 119.600 -0.128 0.000 2.664 36 M HA 0.665 5.145 4.480 0.001 0.000 0.314 36 M C -0.708 175.367 176.300 -0.374 0.000 1.200 36 M CA -0.930 54.239 55.300 -0.219 0.000 0.916 36 M CB 2.451 35.000 32.600 -0.084 0.000 1.717 36 M HN 0.583 nan 8.290 nan 0.000 0.470 37 R N 0.738 120.904 120.500 -0.556 0.000 2.604 37 R HA 0.763 5.104 4.340 0.001 0.000 0.281 37 R C -2.191 173.758 176.300 -0.586 0.000 1.020 37 R CA -0.591 55.238 56.100 -0.452 0.000 0.899 37 R CB 1.336 31.490 30.300 -0.243 0.000 1.205 37 R HN 0.525 nan 8.270 nan 0.000 0.450 38 F N 1.042 121.013 119.950 0.033 0.000 2.507 38 F HA 0.289 4.817 4.527 0.000 0.000 0.325 38 F C -0.143 175.715 175.800 0.097 0.000 1.116 38 F CA -0.911 57.146 58.000 0.095 0.000 0.930 38 F CB 2.086 41.189 39.000 0.171 0.000 1.146 38 F HN 0.538 nan 8.300 nan 0.000 0.447 39 D N 3.714 124.253 120.400 0.231 0.000 2.428 39 D HA 0.230 4.870 4.640 0.001 0.000 0.221 39 D C 0.734 177.143 176.300 0.182 0.000 1.123 39 D CA -0.019 54.080 54.000 0.164 0.000 0.869 39 D CB 0.860 41.725 40.800 0.107 0.000 1.032 39 D HN 0.557 nan 8.370 nan 0.000 0.506 40 L N 2.545 123.878 121.223 0.184 0.000 2.549 40 L HA -0.106 4.235 4.340 0.001 0.000 0.229 40 L C 2.174 179.148 176.870 0.174 0.000 1.158 40 L CA 0.638 55.598 54.840 0.199 0.000 0.842 40 L CB -0.371 41.790 42.059 0.171 0.000 0.952 40 L HN 0.343 nan 8.230 nan 0.000 0.452 41 S N -1.461 114.315 115.700 0.127 0.000 2.496 41 S HA -0.033 4.437 4.470 0.001 0.000 0.224 41 S C 1.799 176.464 174.600 0.109 0.000 0.996 41 S CA 0.166 58.430 58.200 0.107 0.000 0.927 41 S CB 0.071 63.320 63.200 0.081 0.000 0.774 41 S HN 0.216 nan 8.310 nan 0.000 0.524 42 K N 1.283 121.754 120.400 0.118 0.000 2.323 42 K HA 0.481 4.802 4.320 0.001 0.000 0.197 42 K C 0.932 177.601 176.600 0.114 0.000 1.043 42 K CA 0.642 56.992 56.287 0.106 0.000 0.997 42 K CB 0.411 32.972 32.500 0.103 0.000 0.807 42 K HN 0.552 nan 8.250 nan 0.000 0.497 43 G N -0.610 108.276 108.800 0.142 0.000 2.352 43 G HA2 0.095 4.055 3.960 0.001 0.000 0.302 43 G HA3 0.095 4.055 3.960 0.001 0.000 0.302 43 G C -1.888 173.118 174.900 0.178 0.000 1.370 43 G CA -1.159 44.028 45.100 0.146 0.000 0.918 43 G HN -0.031 nan 8.290 nan 0.000 0.610 44 F N 2.931 122.864 119.950 -0.028 0.000 2.438 44 F HA 0.569 5.096 4.527 0.000 0.000 0.356 44 F C -1.250 174.483 175.800 -0.112 0.000 1.099 44 F CA -2.265 55.672 58.000 -0.104 0.000 1.185 44 F CB 1.670 40.508 39.000 -0.270 0.000 1.115 44 F HN 0.171 nan 8.300 nan 0.000 0.526 45 P HA 0.018 nan 4.420 nan 0.000 0.238 45 P C -0.678 176.287 177.300 -0.558 0.000 1.714 45 P CA 0.074 62.858 63.100 -0.526 0.000 0.908 45 P CB -0.048 31.198 31.700 -0.758 0.000 1.893 46 L N 1.557 122.581 121.223 -0.333 0.000 2.265 46 L HA 0.223 4.563 4.340 0.001 0.000 0.288 46 L C 0.250 177.072 176.870 -0.079 0.000 1.058 46 L CA -0.794 53.899 54.840 -0.246 0.000 0.809 46 L CB 0.418 42.307 42.059 -0.283 0.000 1.179 46 L HN 0.039 nan 8.230 nan 0.000 0.429 47 L N 4.645 125.800 121.223 -0.113 0.000 2.615 47 L HA -0.018 4.323 4.340 0.001 0.000 0.284 47 L C 1.368 178.335 176.870 0.161 0.000 1.237 47 L CA 0.745 55.568 54.840 -0.030 0.000 0.905 47 L CB 0.299 42.261 42.059 -0.160 0.000 1.149 47 L HN 0.877 nan 8.230 nan 0.000 0.499 48 T N -3.951 110.685 114.554 0.137 0.000 3.015 48 T HA -0.059 4.291 4.350 0.001 0.000 0.250 48 T C 1.420 176.193 174.700 0.122 0.000 1.057 48 T CA 0.432 62.615 62.100 0.138 0.000 1.066 48 T CB -0.091 68.854 68.868 0.129 0.000 0.959 48 T HN 0.706 nan 8.240 nan 0.000 0.488 49 T N -0.067 114.499 114.554 0.021 0.000 3.215 49 T HA 0.202 4.553 4.350 0.001 0.000 0.254 49 T C 0.321 174.968 174.700 -0.089 0.000 1.149 49 T CA -0.134 61.859 62.100 -0.179 0.000 1.042 49 T CB -0.559 68.187 68.868 -0.202 0.000 0.966 49 T HN 0.659 nan 8.240 nan 0.000 0.534 50 K N 0.634 121.049 120.400 0.025 0.000 2.578 50 K HA 0.163 4.484 4.320 0.001 0.000 0.263 50 K C -1.339 175.296 176.600 0.057 0.000 0.973 50 K CA -0.681 55.629 56.287 0.039 0.000 0.909 50 K CB 1.323 33.812 32.500 -0.017 0.000 1.326 50 K HN 0.054 nan 8.250 nan 0.000 0.440 51 K N 3.748 124.191 120.400 0.073 0.000 2.453 51 K HA 0.100 4.420 4.320 0.001 0.000 0.280 51 K C -1.042 175.620 176.600 0.103 0.000 1.045 51 K CA -0.014 56.343 56.287 0.118 0.000 1.059 51 K CB 0.624 33.170 32.500 0.077 0.000 0.901 51 K HN 0.360 nan 8.250 nan 0.000 0.475 52 V N 7.862 127.863 119.914 0.145 0.000 2.409 52 V HA 0.252 4.372 4.120 0.001 0.000 0.291 52 V C -1.998 174.058 176.094 -0.062 0.000 1.020 52 V CA -1.784 60.449 62.300 -0.111 0.000 0.848 52 V CB 1.531 33.157 31.823 -0.328 0.000 0.990 52 V HN 0.848 nan 8.190 nan 0.000 0.430 53 P HA -0.015 nan 4.420 nan 0.000 0.262 53 P C 0.661 177.987 177.300 0.043 0.000 1.455 53 P CA 0.083 63.218 63.100 0.058 0.000 1.217 53 P CB 0.138 31.917 31.700 0.132 0.000 1.625 54 F N 4.159 124.026 119.950 -0.138 0.000 2.202 54 F HA -0.078 4.450 4.527 0.001 0.000 0.301 54 F C 2.181 177.930 175.800 -0.084 0.000 1.082 54 F CA 2.035 59.937 58.000 -0.162 0.000 1.313 54 F CB -0.746 38.109 39.000 -0.241 0.000 1.024 54 F HN 0.282 nan 8.300 nan 0.000 0.495 55 G N 0.575 109.331 108.800 -0.074 0.000 2.442 55 G HA2 -0.237 3.723 3.960 0.001 0.000 0.219 55 G HA3 -0.237 3.723 3.960 0.001 0.000 0.219 55 G C 1.823 176.628 174.900 -0.157 0.000 1.141 55 G CA 1.035 46.048 45.100 -0.146 0.000 0.763 55 G HN 0.439 nan 8.290 nan 0.000 0.554 56 L N 0.256 121.452 121.223 -0.046 0.000 2.093 56 L HA -0.003 4.338 4.340 0.001 0.000 0.208 56 L C 2.765 179.629 176.870 -0.011 0.000 1.085 56 L CA 1.128 55.982 54.840 0.024 0.000 0.755 56 L CB -0.334 41.846 42.059 0.201 0.000 0.904 56 L HN 0.459 nan 8.230 nan 0.000 0.435 57 I N -1.989 118.537 120.570 -0.074 0.000 2.716 57 I HA -0.152 4.018 4.170 0.001 0.000 0.259 57 I C 2.411 178.347 176.117 -0.302 0.000 1.172 57 I CA 1.258 62.497 61.300 -0.101 0.000 1.478 57 I CB -0.272 37.716 38.000 -0.020 0.000 1.104 57 I HN 0.026 nan 8.210 nan 0.000 0.439 58 K N 1.373 121.453 120.400 -0.534 0.000 2.057 58 K HA -0.134 4.187 4.320 0.001 0.000 0.206 58 K C 2.260 178.695 176.600 -0.275 0.000 1.050 58 K CA 1.753 57.723 56.287 -0.529 0.000 0.935 58 K CB -0.154 31.906 32.500 -0.733 0.000 0.715 58 K HN 0.597 nan 8.250 nan 0.000 0.439 59 S N 0.140 115.705 115.700 -0.225 0.000 2.414 59 S HA -0.104 4.366 4.470 0.001 0.000 0.227 59 S C 1.931 176.508 174.600 -0.038 0.000 1.022 59 S CA 0.807 58.918 58.200 -0.148 0.000 0.958 59 S CB -0.073 62.979 63.200 -0.247 0.000 0.797 59 S HN 0.370 nan 8.310 nan 0.000 0.493 60 E N 0.574 120.703 120.200 -0.117 0.000 2.107 60 E HA -0.083 4.267 4.350 0.001 0.000 0.191 60 E C 1.968 178.281 176.600 -0.479 0.000 0.982 60 E CA 0.932 57.231 56.400 -0.168 0.000 0.809 60 E CB -0.137 29.506 29.700 -0.095 0.000 0.756 60 E HN 0.504 nan 8.360 nan 0.000 0.459 61 L N 0.904 121.915 121.223 -0.354 0.000 2.027 61 L HA -0.124 4.216 4.340 0.001 0.000 0.206 61 L C 2.247 178.992 176.870 -0.210 0.000 1.074 61 L CA 1.332 55.989 54.840 -0.304 0.000 0.745 61 L CB -0.375 41.583 42.059 -0.167 0.000 0.898 61 L HN 0.145 nan 8.230 nan 0.000 0.433 62 L N -1.920 119.187 121.223 -0.194 0.000 2.042 62 L HA -0.259 4.081 4.340 0.001 0.000 0.210 62 L C 2.408 178.896 176.870 -0.636 0.000 1.076 62 L CA 1.610 56.249 54.840 -0.335 0.000 0.749 62 L CB -0.906 41.035 42.059 -0.197 0.000 0.893 62 L HN 0.516 nan 8.230 nan 0.000 0.432 63 W N 1.019 121.950 121.300 -0.614 0.000 2.317 63 W HA -0.267 4.394 4.660 0.000 0.000 0.318 63 W C 2.352 178.656 176.519 -0.358 0.000 1.227 63 W CA 1.473 58.425 57.345 -0.655 0.000 1.269 63 W CB -0.536 28.734 29.460 -0.316 0.000 1.155 63 W HN 0.012 nan 8.180 nan 0.000 0.484 64 F N -0.085 119.616 119.950 -0.416 0.000 2.102 64 F HA -0.187 4.340 4.527 0.001 0.000 0.298 64 F C 2.276 177.918 175.800 -0.264 0.000 1.105 64 F CA 1.032 58.690 58.000 -0.571 0.000 1.239 64 F CB -1.851 36.736 39.000 -0.689 0.000 0.991 64 F HN -0.167 nan 8.300 nan 0.000 0.474 65 L N 0.035 121.330 121.223 0.119 0.000 2.043 65 L HA -0.256 4.084 4.340 0.001 0.000 0.212 65 L C 2.320 179.328 176.870 0.229 0.000 1.075 65 L CA 1.944 56.952 54.840 0.278 0.000 0.752 65 L CB -1.328 40.853 42.059 0.203 0.000 0.891 65 L HN 0.310 nan 8.230 nan 0.000 0.432 66 H N -1.454 117.605 119.070 -0.018 0.000 2.559 66 H HA 0.149 4.705 4.556 0.001 0.000 0.273 66 H C 1.465 176.682 175.328 -0.185 0.000 1.000 66 H CA 0.231 56.209 56.048 -0.118 0.000 1.195 66 H CB -0.014 29.617 29.762 -0.218 0.000 1.368 66 H HN 0.483 nan 8.280 nan 0.000 0.592 67 G N 1.594 110.340 108.800 -0.091 0.000 2.160 67 G HA2 -0.289 3.672 3.960 0.001 0.000 0.251 67 G HA3 -0.289 3.672 3.960 0.001 0.000 0.251 67 G C -0.278 174.473 174.900 -0.248 0.000 1.008 67 G CA 0.375 45.379 45.100 -0.160 0.000 0.724 67 G HN 0.437 nan 8.290 nan 0.000 0.514 68 D N -0.126 120.061 120.400 -0.354 0.000 2.304 68 D HA 0.602 5.242 4.640 0.001 0.000 0.247 68 D C 1.580 177.475 176.300 -0.675 0.000 1.089 68 D CA 0.665 54.439 54.000 -0.376 0.000 0.910 68 D CB 0.946 41.592 40.800 -0.257 0.000 1.199 68 D HN 0.352 nan 8.370 nan 0.000 0.426 69 T N -0.743 113.618 114.554 -0.321 0.000 3.192 69 T HA 0.165 4.515 4.350 0.001 0.000 0.295 69 T C 0.285 175.091 174.700 0.177 0.000 0.947 69 T CA -0.676 61.253 62.100 -0.284 0.000 0.916 69 T CB -0.157 68.565 68.868 -0.243 0.000 1.169 69 T HN 0.227 nan 8.240 nan 0.000 0.540 70 N N 1.720 120.631 118.700 0.351 0.000 2.425 70 N HA 0.297 5.037 4.740 0.001 0.000 0.268 70 N C 1.019 176.798 175.510 0.448 0.000 0.991 70 N CA -0.613 52.645 53.050 0.348 0.000 0.931 70 N CB 0.978 39.593 38.487 0.213 0.000 1.130 70 N HN -0.085 nan 8.380 nan 0.000 0.493 71 I N 3.417 124.158 120.570 0.285 0.000 2.236 71 I HA -0.284 3.887 4.170 0.001 0.000 0.249 71 I C 2.430 178.556 176.117 0.016 0.000 1.102 71 I CA 1.064 62.424 61.300 0.100 0.000 1.365 71 I CB -0.702 37.419 38.000 0.203 0.000 1.051 71 I HN 0.694 nan 8.210 nan 0.000 0.420 72 R N 0.297 120.839 120.500 0.071 0.000 2.134 72 R HA -0.294 4.047 4.340 0.001 0.000 0.248 72 R C 2.507 178.833 176.300 0.042 0.000 1.143 72 R CA 2.340 58.456 56.100 0.026 0.000 0.957 72 R CB -0.744 29.581 30.300 0.041 0.000 0.867 72 R HN 0.282 nan 8.270 nan 0.000 0.441 73 F N 1.136 121.092 119.950 0.010 0.000 2.120 73 F HA -0.220 4.308 4.527 0.001 0.000 0.300 73 F C 1.874 177.673 175.800 -0.003 0.000 1.095 73 F CA 1.696 59.738 58.000 0.070 0.000 1.249 73 F CB -0.262 38.862 39.000 0.206 0.000 0.995 73 F HN 0.028 nan 8.300 nan 0.000 0.480 74 L N -0.140 120.949 121.223 -0.225 0.000 2.017 74 L HA -0.260 4.081 4.340 0.001 0.000 0.208 74 L C 2.518 179.200 176.870 -0.313 0.000 1.073 74 L CA 1.468 56.084 54.840 -0.372 0.000 0.745 74 L CB -0.913 40.839 42.059 -0.511 0.000 0.894 74 L HN 0.229 nan 8.230 nan 0.000 0.432 75 L N -0.757 120.300 121.223 -0.278 0.000 2.083 75 L HA -0.236 4.104 4.340 0.001 0.000 0.209 75 L C 2.629 179.337 176.870 -0.271 0.000 1.083 75 L CA 1.177 55.837 54.840 -0.301 0.000 0.752 75 L CB -0.597 41.350 42.059 -0.188 0.000 0.899 75 L HN 0.361 nan 8.230 nan 0.000 0.433 76 Q N -0.638 118.994 119.800 -0.279 0.000 2.291 76 Q HA -0.186 4.154 4.340 0.001 0.000 0.206 76 Q C 0.849 176.493 176.000 -0.594 0.000 0.976 76 Q CA 1.203 56.771 55.803 -0.392 0.000 0.875 76 Q CB -0.041 28.446 28.738 -0.419 0.000 0.927 76 Q HN 0.651 nan 8.270 nan 0.000 0.450 77 H N -0.820 118.024 119.070 -0.378 0.000 2.528 77 H HA 0.257 4.813 4.556 0.000 0.000 0.282 77 H C -0.389 174.795 175.328 -0.240 0.000 1.097 77 H CA -0.332 55.523 56.048 -0.321 0.000 1.121 77 H CB 0.674 30.180 29.762 -0.427 0.000 1.590 77 H HN 0.023 nan 8.280 nan 0.000 0.553 78 R N 0.270 120.662 120.500 -0.180 0.000 3.651 78 R HA -0.184 4.156 4.340 0.001 0.000 0.292 78 R C -0.592 175.586 176.300 -0.202 0.000 1.161 78 R CA 0.231 56.242 56.100 -0.148 0.000 0.787 78 R CB -2.632 27.662 30.300 -0.010 0.000 1.249 78 R HN 0.390 nan 8.270 nan 0.000 0.476 79 N N 1.357 119.864 118.700 -0.322 0.000 2.527 79 N HA 0.076 4.817 4.740 0.001 0.000 0.236 79 N C 0.091 175.410 175.510 -0.318 0.000 0.999 79 N CA -0.201 52.715 53.050 -0.224 0.000 0.935 79 N CB 0.383 38.767 38.487 -0.172 0.000 1.132 79 N HN 0.232 nan 8.380 nan 0.000 0.511 80 H N 4.311 123.386 119.070 0.007 0.000 2.568 80 H HA 0.139 4.696 4.556 0.000 0.000 0.302 80 H C 1.287 176.638 175.328 0.038 0.000 1.065 80 H CA -0.385 55.683 56.048 0.032 0.000 1.140 80 H CB 0.959 30.734 29.762 0.021 0.000 1.474 80 H HN 0.490 nan 8.280 nan 0.000 0.545 81 I N -0.689 119.925 120.570 0.074 0.000 2.226 81 I HA -0.231 3.939 4.170 0.001 0.000 0.245 81 I C 1.436 177.525 176.117 -0.047 0.000 1.100 81 I CA 1.306 62.583 61.300 -0.040 0.000 1.374 81 I CB -0.684 37.237 38.000 -0.131 0.000 1.057 81 I HN 0.354 nan 8.210 nan 0.000 0.413 82 W N 0.978 122.369 121.300 0.153 0.000 3.290 82 W HA 0.063 4.723 4.660 0.000 0.000 0.287 82 W C 1.866 178.602 176.519 0.362 0.000 1.288 82 W CA -0.383 57.156 57.345 0.322 0.000 1.725 82 W CB -0.469 29.127 29.460 0.226 0.000 1.103 82 W HN 0.081 nan 8.180 nan 0.000 0.670 83 D N 1.411 122.052 120.400 0.402 0.000 2.205 83 D HA -0.279 4.362 4.640 0.001 0.000 0.190 83 D C 2.127 178.598 176.300 0.286 0.000 1.002 83 D CA 2.282 56.493 54.000 0.351 0.000 0.848 83 D CB -0.698 40.258 40.800 0.261 0.000 0.975 83 D HN 0.240 nan 8.370 nan 0.000 0.449 84 E N 0.082 120.385 120.200 0.171 0.000 2.233 84 E HA -0.228 4.122 4.350 0.001 0.000 0.199 84 E C 2.297 178.969 176.600 0.120 0.000 1.004 84 E CA 1.055 57.534 56.400 0.132 0.000 0.819 84 E CB -1.052 28.694 29.700 0.076 0.000 0.738 84 E HN 0.570 nan 8.360 nan 0.000 0.478 85 W N 1.388 122.891 121.300 0.338 0.000 2.436 85 W HA 0.161 4.821 4.660 0.000 0.000 0.284 85 W C 2.768 179.465 176.519 0.297 0.000 1.225 85 W CA 0.933 58.472 57.345 0.324 0.000 1.271 85 W CB -0.200 29.485 29.460 0.375 0.000 1.114 85 W HN 0.185 nan 8.180 nan 0.000 0.559 86 A N -0.425 122.695 122.820 0.500 0.000 1.878 86 A HA -0.107 4.214 4.320 0.001 0.000 0.213 86 A C 1.727 179.422 177.584 0.184 0.000 1.192 86 A CA 1.022 53.314 52.037 0.426 0.000 0.619 86 A CB -1.259 18.088 19.000 0.579 0.000 0.837 86 A HN 0.299 nan 8.150 nan 0.000 0.446 87 F N 1.307 121.064 119.950 -0.323 0.000 2.161 87 F HA -0.185 4.342 4.527 0.001 0.000 0.300 87 F C 2.055 177.681 175.800 -0.289 0.000 1.089 87 F CA 2.149 59.680 58.000 -0.781 0.000 1.282 87 F CB -0.232 38.290 39.000 -0.797 0.000 1.010 87 F HN 0.376 nan 8.300 nan 0.000 0.485 88 E N -0.069 120.135 120.200 0.007 0.000 2.097 88 E HA -0.302 4.049 4.350 0.001 0.000 0.196 88 E C 2.050 178.626 176.600 -0.040 0.000 1.000 88 E CA 1.592 58.041 56.400 0.082 0.000 0.804 88 E CB -0.178 29.670 29.700 0.247 0.000 0.740 88 E HN 0.151 nan 8.360 nan 0.000 0.454 89 K N 0.554 120.996 120.400 0.071 0.000 2.155 89 K HA -0.122 4.199 4.320 0.001 0.000 0.203 89 K C 1.532 178.215 176.600 0.138 0.000 1.052 89 K CA 0.900 57.273 56.287 0.142 0.000 0.948 89 K CB -0.418 32.236 32.500 0.258 0.000 0.728 89 K HN 0.361 nan 8.250 nan 0.000 0.448 90 W N 0.115 121.281 121.300 -0.222 0.000 2.363 90 W HA -0.177 4.483 4.660 0.001 0.000 0.296 90 W C 1.073 177.242 176.519 -0.583 0.000 1.212 90 W CA 0.933 58.012 57.345 -0.443 0.000 1.260 90 W CB 0.236 29.461 29.460 -0.390 0.000 1.131 90 W HN -0.132 nan 8.180 nan 0.000 0.530 91 V N 1.275 120.588 119.914 -1.001 0.000 2.346 91 V HA -0.180 3.940 4.120 0.001 0.000 0.244 91 V C 1.196 176.939 176.094 -0.586 0.000 1.037 91 V CA 1.634 63.132 62.300 -1.336 0.000 1.029 91 V CB -0.676 30.457 31.823 -1.152 0.000 0.663 91 V HN -0.045 nan 8.190 nan 0.000 0.454 92 K N 1.535 121.766 120.400 -0.281 0.000 3.006 92 K HA 0.178 4.498 4.320 0.001 0.000 0.265 92 K C 0.228 176.822 176.600 -0.011 0.000 1.279 92 K CA -0.001 56.236 56.287 -0.083 0.000 1.229 92 K CB -0.074 32.417 32.500 -0.015 0.000 1.555 92 K HN 0.632 nan 8.250 nan 0.000 0.300 93 S N -1.708 113.977 115.700 -0.025 0.000 2.851 93 S HA 0.298 4.769 4.470 0.001 0.000 0.313 93 S C 0.092 174.737 174.600 0.076 0.000 1.163 93 S CA -0.878 57.369 58.200 0.079 0.000 0.850 93 S CB 1.202 64.532 63.200 0.217 0.000 1.245 93 S HN 0.093 nan 8.310 nan 0.000 0.558 94 D N 0.115 120.592 120.400 0.128 0.000 2.301 94 D HA 0.104 4.745 4.640 0.001 0.000 0.206 94 D C 1.206 177.568 176.300 0.104 0.000 0.979 94 D CA 0.423 54.499 54.000 0.126 0.000 0.874 94 D CB -0.053 40.831 40.800 0.139 0.000 0.968 94 D HN 0.526 nan 8.370 nan 0.000 0.510 95 E N 0.144 120.396 120.200 0.086 0.000 2.435 95 E HA -0.079 4.271 4.350 0.001 0.000 0.195 95 E C -0.128 176.185 176.600 -0.479 0.000 1.029 95 E CA -0.210 56.146 56.400 -0.072 0.000 0.865 95 E CB -0.033 29.866 29.700 0.333 0.000 0.833 95 E HN 0.220 nan 8.360 nan 0.000 0.510 96 Y N 2.087 122.002 120.300 -0.642 0.000 2.650 96 Y HA -0.066 4.485 4.550 0.001 0.000 0.342 96 Y C -0.584 175.158 175.900 -0.263 0.000 1.110 96 Y CA 0.059 57.662 58.100 -0.828 0.000 1.438 96 Y CB -0.080 37.851 38.460 -0.882 0.000 1.181 96 Y HN -0.071 nan 8.280 nan 0.000 0.526 97 H N 5.093 123.771 119.070 -0.654 0.000 2.418 97 H HA 0.577 5.133 4.556 0.001 0.000 0.238 97 H C 0.359 175.310 175.328 -0.629 0.000 1.403 97 H CA -0.366 55.378 56.048 -0.507 0.000 1.419 97 H CB 0.506 30.148 29.762 -0.199 0.000 1.463 97 H HN 0.836 nan 8.280 nan 0.000 0.515 98 G N 1.062 109.335 108.800 -0.878 0.000 2.634 98 G HA2 0.363 4.323 3.960 0.001 0.000 0.309 98 G HA3 0.363 4.323 3.960 0.001 0.000 0.309 98 G C -2.703 172.009 174.900 -0.314 0.000 1.299 98 G CA -1.199 43.578 45.100 -0.538 0.000 0.798 98 G HN 0.104 nan 8.290 nan 0.000 0.490 99 P HA 0.134 nan 4.420 nan 0.000 0.268 99 P C 0.773 178.231 177.300 0.263 0.000 1.208 99 P CA 0.148 63.324 63.100 0.126 0.000 0.777 99 P CB 0.651 32.447 31.700 0.160 0.000 0.875 100 D N 3.502 124.048 120.400 0.244 0.000 2.191 100 D HA -0.304 4.336 4.640 0.001 0.000 0.190 100 D C 0.759 177.256 176.300 0.329 0.000 1.007 100 D CA 1.515 55.669 54.000 0.257 0.000 0.865 100 D CB -0.417 40.499 40.800 0.193 0.000 0.929 100 D HN 0.225 nan 8.370 nan 0.000 0.447 101 M N 0.135 120.014 119.600 0.464 0.000 2.811 101 M HA -0.155 4.325 4.480 0.001 0.000 0.164 101 M C -0.289 176.315 176.300 0.507 0.000 0.665 101 M CA 0.934 56.559 55.300 0.541 0.000 0.594 101 M CB -3.058 29.694 32.600 0.253 0.000 2.167 101 M HN 0.081 nan 8.290 nan 0.000 0.367 102 T N 1.215 115.951 114.554 0.304 0.000 2.870 102 T HA 0.256 4.606 4.350 0.001 0.000 0.300 102 T C 0.837 175.572 174.700 0.059 0.000 0.989 102 T CA 0.526 62.717 62.100 0.150 0.000 1.139 102 T CB 0.970 69.876 68.868 0.064 0.000 0.920 102 T HN 0.422 nan 8.240 nan 0.000 0.537 103 D N 0.771 121.133 120.400 -0.063 0.000 2.870 103 D HA -0.218 4.422 4.640 0.001 0.000 0.228 103 D C 0.679 176.862 176.300 -0.195 0.000 1.147 103 D CA 0.972 54.849 54.000 -0.206 0.000 0.757 103 D CB -1.409 39.294 40.800 -0.162 0.000 1.091 103 D HN 0.610 nan 8.370 nan 0.000 0.429 104 F N -1.831 118.117 119.950 -0.003 0.000 2.091 104 F HA 0.005 4.532 4.527 0.000 0.000 0.299 104 F C 2.387 178.038 175.800 -0.248 0.000 1.103 104 F CA 1.342 59.343 58.000 0.001 0.000 1.228 104 F CB -1.210 37.680 39.000 -0.183 0.000 0.984 104 F HN 0.040 nan 8.300 nan 0.000 0.477 105 G N -1.428 107.048 108.800 -0.541 0.000 2.498 105 G HA2 -0.261 3.699 3.960 0.001 0.000 0.219 105 G HA3 -0.261 3.699 3.960 0.001 0.000 0.219 105 G C 1.300 176.120 174.900 -0.134 0.000 1.119 105 G CA 1.271 46.210 45.100 -0.269 0.000 0.766 105 G HN 0.591 nan 8.290 nan 0.000 0.552 106 H N -0.467 118.463 119.070 -0.234 0.000 2.379 106 H HA 0.286 4.843 4.556 0.001 0.000 0.308 106 H C 2.756 178.003 175.328 -0.134 0.000 1.047 106 H CA 0.298 56.246 56.048 -0.166 0.000 1.371 106 H CB 0.209 29.862 29.762 -0.181 0.000 1.449 106 H HN 0.137 nan 8.280 nan 0.000 0.564 107 R N 0.284 120.734 120.500 -0.083 0.000 2.117 107 R HA -0.153 4.188 4.340 0.001 0.000 0.243 107 R C 2.443 178.700 176.300 -0.073 0.000 1.143 107 R CA 1.559 57.515 56.100 -0.239 0.000 0.968 107 R CB -0.205 29.651 30.300 -0.739 0.000 0.863 107 R HN 0.457 nan 8.270 nan 0.000 0.444 108 S N 0.905 116.691 115.700 0.144 0.000 2.353 108 S HA -0.247 4.223 4.470 0.001 0.000 0.222 108 S C 1.931 176.584 174.600 0.088 0.000 1.035 108 S CA 1.060 59.420 58.200 0.266 0.000 1.025 108 S CB -0.439 62.870 63.200 0.182 0.000 0.902 108 S HN 0.362 nan 8.310 nan 0.000 0.440 109 Q N 0.937 120.723 119.800 -0.023 0.000 2.181 109 Q HA -0.040 4.300 4.340 0.001 0.000 0.205 109 Q C 1.072 177.023 176.000 -0.081 0.000 0.980 109 Q CA 1.076 56.836 55.803 -0.071 0.000 0.862 109 Q CB -0.148 28.499 28.738 -0.153 0.000 0.905 109 Q HN 0.474 nan 8.270 nan 0.000 0.429 110 K N 0.596 120.929 120.400 -0.111 0.000 2.446 110 K HA 0.147 4.467 4.320 0.001 0.000 0.203 110 K C -0.548 176.034 176.600 -0.030 0.000 1.027 110 K CA 0.186 56.420 56.287 -0.087 0.000 1.166 110 K CB 0.424 32.851 32.500 -0.122 0.000 0.869 110 K HN -0.007 nan 8.250 nan 0.000 0.504 111 D N 0.432 120.844 120.400 0.019 0.000 2.300 111 D HA 0.084 4.724 4.640 0.001 0.000 0.218 111 D C -2.298 174.072 176.300 0.116 0.000 1.326 111 D CA -1.210 52.832 54.000 0.069 0.000 0.942 111 D CB 1.725 42.577 40.800 0.087 0.000 1.495 111 D HN -0.187 nan 8.370 nan 0.000 0.545 112 P HA -0.033 nan 4.420 nan 0.000 0.234 112 P C 0.557 177.913 177.300 0.093 0.000 1.167 112 P CA 0.752 63.898 63.100 0.075 0.000 0.763 112 P CB 0.678 32.406 31.700 0.046 0.000 0.835 113 E N -1.562 118.712 120.200 0.123 0.000 2.201 113 E HA 0.009 4.359 4.350 0.001 0.000 0.193 113 E C 1.594 178.300 176.600 0.178 0.000 0.957 113 E CA 0.182 56.658 56.400 0.126 0.000 0.858 113 E CB -0.380 29.389 29.700 0.114 0.000 0.816 113 E HN 0.134 nan 8.360 nan 0.000 0.475 114 F N 1.913 121.908 119.950 0.075 0.000 2.206 114 F HA 0.017 4.544 4.527 0.001 0.000 0.298 114 F C 2.157 178.054 175.800 0.160 0.000 1.090 114 F CA 1.132 59.196 58.000 0.106 0.000 1.323 114 F CB -0.096 38.952 39.000 0.080 0.000 1.028 114 F HN -0.066 nan 8.300 nan 0.000 0.492 115 A N -0.102 122.865 122.820 0.245 0.000 2.131 115 A HA -0.022 4.298 4.320 0.001 0.000 0.220 115 A C 2.216 179.881 177.584 0.134 0.000 1.158 115 A CA 1.632 53.791 52.037 0.203 0.000 0.665 115 A CB -1.223 17.867 19.000 0.150 0.000 0.795 115 A HN 0.470 nan 8.150 nan 0.000 0.460 116 A N -1.225 121.647 122.820 0.086 0.000 1.924 116 A HA 0.226 4.546 4.320 0.001 0.000 0.211 116 A C 2.180 179.771 177.584 0.012 0.000 1.198 116 A CA 1.059 53.143 52.037 0.079 0.000 0.657 116 A CB -0.880 18.159 19.000 0.066 0.000 0.852 116 A HN 0.712 nan 8.150 nan 0.000 0.454 117 V N -0.744 119.140 119.914 -0.050 0.000 2.295 117 V HA -0.246 3.875 4.120 0.001 0.000 0.246 117 V C 2.221 178.229 176.094 -0.143 0.000 1.049 117 V CA 2.689 64.931 62.300 -0.097 0.000 1.024 117 V CB -0.738 31.020 31.823 -0.108 0.000 0.648 117 V HN 0.675 nan 8.190 nan 0.000 0.447 118 Y N 0.979 121.028 120.300 -0.419 0.000 2.181 118 Y HA -0.273 4.277 4.550 0.001 0.000 0.288 118 Y C 2.533 178.285 175.900 -0.247 0.000 1.146 118 Y CA 2.481 60.342 58.100 -0.399 0.000 1.164 118 Y CB -0.960 37.194 38.460 -0.510 0.000 0.982 118 Y HN 0.650 nan 8.280 nan 0.000 0.515 119 H N -0.009 118.801 119.070 -0.434 0.000 2.422 119 H HA -0.117 4.439 4.556 0.001 0.000 0.298 119 H C 1.981 177.094 175.328 -0.358 0.000 1.098 119 H CA 2.150 57.918 56.048 -0.467 0.000 1.315 119 H CB -0.142 29.487 29.762 -0.222 0.000 1.382 119 H HN 0.446 nan 8.280 nan 0.000 0.523 120 E N 0.238 120.217 120.200 -0.367 0.000 2.060 120 E HA -0.070 4.280 4.350 0.001 0.000 0.189 120 E C 2.149 178.641 176.600 -0.180 0.000 0.974 120 E CA 0.967 57.173 56.400 -0.324 0.000 0.808 120 E CB -0.084 29.507 29.700 -0.181 0.000 0.768 120 E HN 0.409 nan 8.360 nan 0.000 0.453 121 E N 0.038 120.189 120.200 -0.081 0.000 2.130 121 E HA -0.223 4.127 4.350 0.001 0.000 0.196 121 E C 1.964 178.674 176.600 0.183 0.000 0.998 121 E CA 1.300 57.786 56.400 0.144 0.000 0.806 121 E CB -0.333 29.539 29.700 0.287 0.000 0.738 121 E HN 0.296 nan 8.360 nan 0.000 0.459 122 M N 0.690 120.121 119.600 -0.281 0.000 2.099 122 M HA -0.054 4.426 4.480 0.001 0.000 0.262 122 M C 2.092 178.342 176.300 -0.085 0.000 1.067 122 M CA 1.858 56.861 55.300 -0.495 0.000 1.124 122 M CB -0.414 31.554 32.600 -1.052 0.000 1.353 122 M HN 0.023 nan 8.290 nan 0.000 0.410 123 A N 0.172 122.877 122.820 -0.192 0.000 1.883 123 A HA -0.220 4.100 4.320 0.001 0.000 0.217 123 A C 2.188 179.765 177.584 -0.011 0.000 1.186 123 A CA 2.183 54.141 52.037 -0.133 0.000 0.624 123 A CB -0.751 18.080 19.000 -0.281 0.000 0.822 123 A HN 0.622 nan 8.150 nan 0.000 0.444 124 K N -1.497 118.915 120.400 0.021 0.000 2.057 124 K HA -0.131 4.189 4.320 0.001 0.000 0.207 124 K C 1.814 178.452 176.600 0.063 0.000 1.049 124 K CA 1.593 57.904 56.287 0.041 0.000 0.931 124 K CB -0.403 32.144 32.500 0.078 0.000 0.714 124 K HN 0.538 nan 8.250 nan 0.000 0.440 125 F N 2.855 122.845 119.950 0.067 0.000 2.069 125 F HA -0.277 4.250 4.527 0.000 0.000 0.298 125 F C 1.646 177.495 175.800 0.081 0.000 1.113 125 F CA 1.750 59.803 58.000 0.088 0.000 1.214 125 F CB -0.229 39.001 39.000 0.385 0.000 0.978 125 F HN 0.001 nan 8.300 nan 0.000 0.474 126 D N 0.230 120.722 120.400 0.153 0.000 2.182 126 D HA -0.201 4.439 4.640 0.001 0.000 0.201 126 D C 1.802 178.047 176.300 -0.092 0.000 0.986 126 D CA 1.693 55.703 54.000 0.017 0.000 0.847 126 D CB -0.583 40.325 40.800 0.179 0.000 0.942 126 D HN 0.465 nan 8.370 nan 0.000 0.467 127 D N 0.003 120.373 120.400 -0.050 0.000 2.103 127 D HA -0.039 4.602 4.640 0.001 0.000 0.199 127 D C 2.058 178.345 176.300 -0.022 0.000 0.978 127 D CA 0.765 54.770 54.000 0.009 0.000 0.829 127 D CB 0.201 41.021 40.800 0.033 0.000 0.981 127 D HN -0.009 nan 8.370 nan 0.000 0.464 128 R N -0.256 120.118 120.500 -0.211 0.000 2.091 128 R HA -0.092 4.248 4.340 0.001 0.000 0.238 128 R C 2.351 178.558 176.300 -0.156 0.000 1.136 128 R CA 1.032 56.916 56.100 -0.361 0.000 0.959 128 R CB -0.400 29.265 30.300 -1.060 0.000 0.856 128 R HN 0.164 nan 8.270 nan 0.000 0.437 129 V N 1.299 121.123 119.914 -0.149 0.000 2.407 129 V HA -0.201 3.919 4.120 0.001 0.000 0.248 129 V C 2.180 178.190 176.094 -0.140 0.000 1.055 129 V CA 1.450 63.695 62.300 -0.091 0.000 1.049 129 V CB -0.324 31.311 31.823 -0.313 0.000 0.662 129 V HN 0.326 nan 8.190 nan 0.000 0.455 130 L N -0.999 120.077 121.223 -0.245 0.000 2.376 130 L HA -0.091 4.249 4.340 0.001 0.000 0.219 130 L C 1.927 178.398 176.870 -0.664 0.000 1.133 130 L CA 1.369 55.930 54.840 -0.465 0.000 0.816 130 L CB -0.178 41.507 42.059 -0.625 0.000 0.933 130 L HN 0.538 nan 8.230 nan 0.000 0.449 131 H N -4.274 114.759 119.070 -0.062 0.000 3.643 131 H HA 0.158 4.714 4.556 0.001 0.000 0.256 131 H C -0.192 175.113 175.328 -0.037 0.000 1.107 131 H CA -0.394 55.623 56.048 -0.051 0.000 1.175 131 H CB 0.673 30.396 29.762 -0.066 0.000 1.519 131 H HN -0.060 nan 8.280 nan 0.000 0.565 132 D N 1.031 121.468 120.400 0.062 0.000 2.485 132 D HA 0.057 4.697 4.640 0.001 0.000 0.221 132 D C 0.112 176.460 176.300 0.081 0.000 1.112 132 D CA -0.221 53.816 54.000 0.062 0.000 0.911 132 D CB 0.638 41.460 40.800 0.037 0.000 1.019 132 D HN 0.076 nan 8.370 nan 0.000 0.516 133 D N 2.252 122.684 120.400 0.052 0.000 2.158 133 D HA -0.192 4.448 4.640 0.001 0.000 0.197 133 D C 1.809 178.133 176.300 0.040 0.000 0.995 133 D CA 1.467 55.489 54.000 0.037 0.000 0.846 133 D CB 0.117 40.933 40.800 0.027 0.000 0.941 133 D HN 0.506 nan 8.370 nan 0.000 0.456 134 A N -0.198 122.658 122.820 0.060 0.000 1.897 134 A HA -0.093 4.227 4.320 0.001 0.000 0.215 134 A C 2.044 179.670 177.584 0.070 0.000 1.181 134 A CA 0.754 52.823 52.037 0.053 0.000 0.620 134 A CB -0.901 18.140 19.000 0.068 0.000 0.821 134 A HN 0.253 nan 8.150 nan 0.000 0.443 135 F N 0.945 120.881 119.950 -0.024 0.000 2.186 135 F HA -0.020 4.507 4.527 0.000 0.000 0.299 135 F C 2.507 178.297 175.800 -0.017 0.000 1.090 135 F CA 0.990 58.991 58.000 0.001 0.000 1.307 135 F CB -0.309 38.632 39.000 -0.097 0.000 1.019 135 F HN 0.249 nan 8.300 nan 0.000 0.489 136 A N 0.348 123.196 122.820 0.047 0.000 1.877 136 A HA -0.084 4.237 4.320 0.001 0.000 0.216 136 A C 2.362 179.905 177.584 -0.068 0.000 1.186 136 A CA 1.751 53.770 52.037 -0.030 0.000 0.620 136 A CB -1.573 17.431 19.000 0.006 0.000 0.822 136 A HN 0.441 nan 8.150 nan 0.000 0.443 137 A N -1.067 121.717 122.820 -0.060 0.000 2.121 137 A HA -0.081 4.239 4.320 0.001 0.000 0.218 137 A C 2.055 179.551 177.584 -0.147 0.000 1.154 137 A CA 1.883 53.877 52.037 -0.071 0.000 0.679 137 A CB -0.280 18.691 19.000 -0.048 0.000 0.795 137 A HN 0.572 nan 8.150 nan 0.000 0.458 138 K N -2.272 117.965 120.400 -0.273 0.000 2.190 138 K HA 0.075 4.395 4.320 0.001 0.000 0.202 138 K C 1.102 177.320 176.600 -0.637 0.000 1.045 138 K CA 0.728 56.709 56.287 -0.510 0.000 0.976 138 K CB 0.063 32.119 32.500 -0.741 0.000 0.849 138 K HN 0.465 nan 8.250 nan 0.000 0.468 139 Y N -1.093 119.008 120.300 -0.333 0.000 2.442 139 Y HA 0.278 4.828 4.550 0.001 0.000 0.250 139 Y C 1.894 177.781 175.900 -0.023 0.000 1.113 139 Y CA 0.272 58.240 58.100 -0.221 0.000 1.273 139 Y CB 0.542 38.683 38.460 -0.532 0.000 1.138 139 Y HN 0.149 nan 8.280 nan 0.000 0.522 140 G N -0.849 107.962 108.800 0.018 0.000 2.603 140 G HA2 -0.123 3.837 3.960 0.001 0.000 0.214 140 G HA3 -0.123 3.837 3.960 0.001 0.000 0.214 140 G C 0.005 174.995 174.900 0.150 0.000 1.140 140 G CA 0.115 45.281 45.100 0.110 0.000 0.800 140 G HN 0.117 nan 8.290 nan 0.000 0.533 141 D N 0.450 120.896 120.400 0.077 0.000 2.339 141 D HA 0.213 4.854 4.640 0.001 0.000 0.256 141 D C 1.474 177.833 176.300 0.098 0.000 1.214 141 D CA -0.233 53.813 54.000 0.076 0.000 0.877 141 D CB 1.057 41.864 40.800 0.010 0.000 1.111 141 D HN 0.020 nan 8.370 nan 0.000 0.478 142 L N 3.255 124.555 121.223 0.128 0.000 2.313 142 L HA 0.133 4.473 4.340 0.001 0.000 0.214 142 L C 2.026 178.903 176.870 0.013 0.000 1.119 142 L CA 0.664 55.577 54.840 0.122 0.000 0.809 142 L CB -0.445 41.713 42.059 0.165 0.000 0.933 142 L HN 0.775 nan 8.230 nan 0.000 0.449 143 G N 0.472 109.248 108.800 -0.040 0.000 4.163 143 G HA2 -0.335 3.625 3.960 0.001 0.000 0.300 143 G HA3 -0.335 3.625 3.960 0.001 0.000 0.300 143 G C 0.221 175.013 174.900 -0.180 0.000 1.488 143 G CA -0.038 45.009 45.100 -0.087 0.000 1.052 143 G HN 0.095 nan 8.290 nan 0.000 0.687 144 L N 2.107 123.211 121.223 -0.198 0.000 2.356 144 L HA 0.537 4.877 4.340 0.001 0.000 0.282 144 L C 0.214 176.865 176.870 -0.366 0.000 1.132 144 L CA -0.515 54.146 54.840 -0.297 0.000 0.923 144 L CB 0.484 42.373 42.059 -0.284 0.000 1.278 144 L HN 0.406 nan 8.230 nan 0.000 0.436 145 V N 0.433 120.063 119.914 -0.472 0.000 3.156 145 V HA 0.259 4.379 4.120 0.001 0.000 0.311 145 V C 0.454 176.060 176.094 -0.814 0.000 1.208 145 V CA -0.765 61.134 62.300 -0.668 0.000 1.063 145 V CB 1.429 32.823 31.823 -0.714 0.000 1.098 145 V HN 0.324 nan 8.190 nan 0.000 0.452 146 Y N 1.532 121.270 120.300 -0.936 0.000 2.207 146 Y HA -0.112 4.439 4.550 0.001 0.000 0.287 146 Y C 2.458 177.590 175.900 -1.281 0.000 1.156 146 Y CA 2.154 59.447 58.100 -1.346 0.000 1.182 146 Y CB -0.920 36.158 38.460 -2.303 0.000 0.979 146 Y HN 0.808 nan 8.280 nan 0.000 0.521 147 G N -0.558 107.668 108.800 -0.956 0.000 2.446 147 G HA2 -0.312 3.648 3.960 0.001 0.000 0.217 147 G HA3 -0.312 3.648 3.960 0.001 0.000 0.217 147 G C 1.866 176.560 174.900 -0.344 0.000 1.168 147 G CA 1.578 46.323 45.100 -0.591 0.000 0.771 147 G HN 0.502 nan 8.290 nan 0.000 0.551 148 S N -0.343 115.131 115.700 -0.377 0.000 2.414 148 S HA 0.000 4.470 4.470 0.001 0.000 0.227 148 S C 2.184 176.678 174.600 -0.176 0.000 1.022 148 S CA 1.248 59.290 58.200 -0.263 0.000 0.958 148 S CB -0.194 62.815 63.200 -0.318 0.000 0.797 148 S HN 0.466 nan 8.310 nan 0.000 0.493 149 Q N -0.087 119.612 119.800 -0.169 0.000 2.079 149 Q HA -0.000 4.340 4.340 0.001 0.000 0.200 149 Q C 1.771 178.011 176.000 0.400 0.000 0.974 149 Q CA 1.690 57.538 55.803 0.075 0.000 0.840 149 Q CB -0.206 28.569 28.738 0.061 0.000 0.898 149 Q HN 0.655 nan 8.270 nan 0.000 0.430 150 W N 0.582 121.935 121.300 0.090 0.000 2.381 150 W HA -0.055 4.605 4.660 0.000 0.000 0.301 150 W C 1.493 178.069 176.519 0.096 0.000 1.205 150 W CA 0.905 58.331 57.345 0.135 0.000 1.285 150 W CB -0.133 29.422 29.460 0.159 0.000 1.133 150 W HN 0.107 nan 8.180 nan 0.000 0.521 151 R N -1.145 119.517 120.500 0.271 0.000 2.476 151 R HA 0.455 4.795 4.340 0.001 0.000 0.276 151 R C 0.422 176.760 176.300 0.064 0.000 0.941 151 R CA 0.506 56.680 56.100 0.124 0.000 1.088 151 R CB 0.557 30.878 30.300 0.035 0.000 1.216 151 R HN -0.072 nan 8.270 nan 0.000 0.533 152 A N 0.630 123.490 122.820 0.066 0.000 3.106 152 A HA 0.081 4.401 4.320 0.001 0.000 0.227 152 A C -1.112 176.468 177.584 -0.007 0.000 0.920 152 A CA -0.581 51.480 52.037 0.040 0.000 1.088 152 A CB -0.018 18.968 19.000 -0.023 0.000 1.233 152 A HN 0.379 nan 8.150 nan 0.000 0.503 153 W N 2.675 123.933 121.300 -0.070 0.000 2.565 153 W HA 0.165 4.825 4.660 0.000 0.000 0.325 153 W C -0.648 175.877 176.519 0.009 0.000 1.408 153 W CA 0.770 58.065 57.345 -0.084 0.000 1.350 153 W CB -0.155 29.295 29.460 -0.017 0.000 1.426 153 W HN 0.550 nan 8.180 nan 0.000 0.538 154 H N 3.873 122.831 119.070 -0.187 0.000 2.803 154 H HA 0.096 4.653 4.556 0.001 0.000 0.330 154 H C 0.960 176.283 175.328 -0.008 0.000 1.057 154 H CA 0.189 56.180 56.048 -0.096 0.000 1.458 154 H CB 1.020 30.681 29.762 -0.169 0.000 1.470 154 H HN 0.246 nan 8.280 nan 0.000 0.560 155 T N -0.750 113.928 114.554 0.207 0.000 2.912 155 T HA 0.088 4.438 4.350 0.001 0.000 0.280 155 T C 1.485 176.239 174.700 0.091 0.000 0.989 155 T CA -0.487 61.722 62.100 0.181 0.000 0.995 155 T CB 1.396 70.357 68.868 0.156 0.000 1.077 155 T HN 0.620 nan 8.240 nan 0.000 0.531 156 S N -0.124 115.626 115.700 0.083 0.000 2.507 156 S HA -0.012 4.458 4.470 0.001 0.000 0.235 156 S C 1.100 175.715 174.600 0.025 0.000 0.988 156 S CA 0.033 58.260 58.200 0.044 0.000 0.944 156 S CB -0.394 62.835 63.200 0.048 0.000 0.762 156 S HN 0.684 nan 8.310 nan 0.000 0.526 157 K N 1.090 121.509 120.400 0.031 0.000 2.500 157 K HA 0.298 4.618 4.320 0.001 0.000 0.206 157 K C 1.131 177.731 176.600 -0.000 0.000 1.034 157 K CA 0.393 56.690 56.287 0.016 0.000 1.179 157 K CB -0.185 32.329 32.500 0.023 0.000 0.884 157 K HN 0.481 nan 8.250 nan 0.000 0.493 158 G N 2.253 111.045 108.800 -0.015 0.000 2.187 158 G HA2 -0.299 3.662 3.960 0.001 0.000 0.261 158 G HA3 -0.299 3.662 3.960 0.001 0.000 0.261 158 G C -0.062 174.807 174.900 -0.051 0.000 1.000 158 G CA 0.970 46.038 45.100 -0.053 0.000 0.718 158 G HN 0.467 nan 8.290 nan 0.000 0.519 159 D N -1.247 119.151 120.400 -0.004 0.000 2.569 159 D HA 0.780 5.420 4.640 0.001 0.000 0.266 159 D C 0.156 176.499 176.300 0.072 0.000 1.164 159 D CA 0.008 54.019 54.000 0.018 0.000 1.071 159 D CB 1.363 42.183 40.800 0.033 0.000 1.183 159 D HN -0.030 nan 8.370 nan 0.000 0.613 160 T N 0.660 115.272 114.554 0.096 0.000 2.886 160 T HA 0.480 4.830 4.350 0.001 0.000 0.292 160 T C -0.882 173.902 174.700 0.141 0.000 1.012 160 T CA -0.582 61.617 62.100 0.166 0.000 0.982 160 T CB 0.779 69.741 68.868 0.157 0.000 1.018 160 T HN 0.171 nan 8.240 nan 0.000 0.451 161 I N 3.018 123.704 120.570 0.193 0.000 2.378 161 I HA 0.293 4.463 4.170 0.001 0.000 0.291 161 I C 0.057 176.250 176.117 0.127 0.000 0.992 161 I CA -0.737 60.648 61.300 0.141 0.000 1.154 161 I CB 1.610 39.691 38.000 0.136 0.000 1.315 161 I HN 0.624 nan 8.210 nan 0.000 0.448 162 D N 6.314 126.758 120.400 0.072 0.000 2.563 162 D HA 0.149 4.790 4.640 0.001 0.000 0.222 162 D C 1.166 177.505 176.300 0.064 0.000 1.145 162 D CA -0.070 53.968 54.000 0.062 0.000 1.001 162 D CB 0.585 41.396 40.800 0.018 0.000 1.049 162 D HN 0.449 nan 8.370 nan 0.000 0.515 163 Q N 1.598 121.442 119.800 0.073 0.000 2.062 163 Q HA -0.197 4.143 4.340 0.001 0.000 0.209 163 Q C 1.911 177.936 176.000 0.042 0.000 0.996 163 Q CA 1.231 57.043 55.803 0.016 0.000 0.859 163 Q CB 0.186 28.917 28.738 -0.012 0.000 0.920 163 Q HN 0.556 nan 8.270 nan 0.000 0.415 164 L N -0.298 120.995 121.223 0.118 0.000 1.976 164 L HA -0.162 4.178 4.340 0.001 0.000 0.209 164 L C 2.344 179.334 176.870 0.200 0.000 1.071 164 L CA 1.488 56.431 54.840 0.172 0.000 0.746 164 L CB -0.895 41.359 42.059 0.324 0.000 0.890 164 L HN 0.377 nan 8.230 nan 0.000 0.432 165 G N -0.639 108.323 108.800 0.270 0.000 2.476 165 G HA2 -0.327 3.634 3.960 0.001 0.000 0.218 165 G HA3 -0.327 3.634 3.960 0.001 0.000 0.218 165 G C 1.124 176.100 174.900 0.127 0.000 1.164 165 G CA 1.129 46.399 45.100 0.282 0.000 0.768 165 G HN 0.367 nan 8.290 nan 0.000 0.560 166 D N 0.017 120.459 120.400 0.070 0.000 2.117 166 D HA -0.074 4.567 4.640 0.001 0.000 0.197 166 D C 2.797 179.097 176.300 0.001 0.000 0.987 166 D CA 0.768 54.785 54.000 0.027 0.000 0.829 166 D CB -0.438 40.367 40.800 0.008 0.000 0.961 166 D HN 0.219 nan 8.370 nan 0.000 0.460 167 V N 1.341 121.248 119.914 -0.011 0.000 2.407 167 V HA -0.192 3.928 4.120 0.001 0.000 0.248 167 V C 2.473 178.489 176.094 -0.130 0.000 1.055 167 V CA 0.995 63.264 62.300 -0.052 0.000 1.049 167 V CB -0.360 31.449 31.823 -0.023 0.000 0.662 167 V HN 0.206 nan 8.190 nan 0.000 0.455 168 I N 0.216 120.704 120.570 -0.136 0.000 2.361 168 I HA -0.223 3.947 4.170 0.001 0.000 0.251 168 I C 2.591 178.633 176.117 -0.125 0.000 1.133 168 I CA 1.753 62.936 61.300 -0.196 0.000 1.413 168 I CB -0.376 37.520 38.000 -0.174 0.000 1.073 168 I HN 0.466 nan 8.210 nan 0.000 0.424 169 E N 1.003 121.168 120.200 -0.058 0.000 2.046 169 E HA -0.233 4.118 4.350 0.001 0.000 0.190 169 E C 2.074 178.653 176.600 -0.034 0.000 0.982 169 E CA 0.970 57.349 56.400 -0.035 0.000 0.800 169 E CB 0.023 29.724 29.700 0.001 0.000 0.756 169 E HN 0.424 nan 8.360 nan 0.000 0.449 170 Q N 0.407 120.196 119.800 -0.017 0.000 2.226 170 Q HA -0.077 4.263 4.340 0.001 0.000 0.204 170 Q C 2.292 178.283 176.000 -0.016 0.000 0.975 170 Q CA 0.777 56.598 55.803 0.030 0.000 0.866 170 Q CB -0.041 28.710 28.738 0.022 0.000 0.915 170 Q HN 0.497 nan 8.270 nan 0.000 0.440 171 I N 0.316 120.829 120.570 -0.095 0.000 2.286 171 I HA -0.262 3.909 4.170 0.001 0.000 0.245 171 I C 1.948 177.973 176.117 -0.154 0.000 1.104 171 I CA 1.081 62.296 61.300 -0.142 0.000 1.397 171 I CB -0.069 37.795 38.000 -0.226 0.000 1.072 171 I HN 0.134 nan 8.210 nan 0.000 0.417 172 K N 0.126 120.441 120.400 -0.142 0.000 2.155 172 K HA -0.101 4.219 4.320 0.001 0.000 0.203 172 K C 1.931 178.424 176.600 -0.178 0.000 1.052 172 K CA 1.875 58.073 56.287 -0.149 0.000 0.948 172 K CB -0.144 32.284 32.500 -0.121 0.000 0.728 172 K HN 0.454 nan 8.250 nan 0.000 0.448 173 T N -2.616 111.823 114.554 -0.191 0.000 3.023 173 T HA 0.040 4.391 4.350 0.001 0.000 0.249 173 T C 0.744 175.065 174.700 -0.633 0.000 1.050 173 T CA 0.124 62.010 62.100 -0.357 0.000 1.088 173 T CB 0.156 68.835 68.868 -0.316 0.000 0.946 173 T HN 0.081 nan 8.240 nan 0.000 0.480 174 H N 1.508 120.511 119.070 -0.113 0.000 2.511 174 H HA 0.283 4.840 4.556 0.001 0.000 0.228 174 H C -2.015 173.215 175.328 -0.163 0.000 1.424 174 H CA -1.583 54.398 56.048 -0.111 0.000 1.321 174 H CB 1.249 30.975 29.762 -0.060 0.000 1.720 174 H HN 0.262 nan 8.280 nan 0.000 0.512 175 P HA -0.221 nan 4.420 nan 0.000 0.217 175 P C 0.529 177.604 177.300 -0.375 0.000 1.148 175 P CA 1.427 64.292 63.100 -0.391 0.000 0.834 175 P CB 0.119 31.430 31.700 -0.648 0.000 0.783 176 Y N -0.307 119.967 120.300 -0.044 0.000 2.583 176 Y HA 0.299 4.849 4.550 0.000 0.000 0.294 176 Y C 1.407 177.298 175.900 -0.015 0.000 1.170 176 Y CA -1.043 57.017 58.100 -0.067 0.000 1.265 176 Y CB -0.882 37.546 38.460 -0.054 0.000 1.119 176 Y HN -0.088 nan 8.280 nan 0.000 0.522 177 S N 0.760 116.522 115.700 0.104 0.000 2.548 177 S HA 0.194 4.665 4.470 0.001 0.000 0.277 177 S C 1.137 175.798 174.600 0.101 0.000 1.315 177 S CA -0.506 57.744 58.200 0.084 0.000 1.050 177 S CB 0.586 63.815 63.200 0.049 0.000 0.918 177 S HN 0.539 nan 8.310 nan 0.000 0.497 178 R N 2.058 122.613 120.500 0.091 0.000 2.356 178 R HA 0.091 4.431 4.340 0.001 0.000 0.234 178 R C 0.808 177.148 176.300 0.065 0.000 0.929 178 R CA 0.574 56.738 56.100 0.106 0.000 1.084 178 R CB -0.018 30.335 30.300 0.089 0.000 1.105 178 R HN 0.765 nan 8.270 nan 0.000 0.515 179 T N -2.727 111.853 114.554 0.043 0.000 3.296 179 T HA 0.276 4.626 4.350 0.001 0.000 0.285 179 T C 0.407 175.120 174.700 0.021 0.000 1.014 179 T CA -0.376 61.732 62.100 0.013 0.000 0.920 179 T CB 0.014 68.871 68.868 -0.018 0.000 1.143 179 T HN 0.019 nan 8.240 nan 0.000 0.522 180 L N 2.333 123.600 121.223 0.074 0.000 2.437 180 L HA 0.478 4.818 4.340 0.001 0.000 0.243 180 L C -0.296 176.667 176.870 0.154 0.000 1.346 180 L CA -0.156 54.758 54.840 0.123 0.000 1.233 180 L CB -0.487 41.687 42.059 0.192 0.000 1.436 180 L HN 0.359 nan 8.230 nan 0.000 0.416 181 I N 0.662 121.245 120.570 0.021 0.000 2.474 181 I HA 0.399 4.569 4.170 0.001 0.000 0.294 181 I C -0.416 175.573 176.117 -0.214 0.000 1.005 181 I CA -0.842 60.402 61.300 -0.093 0.000 1.113 181 I CB 2.532 40.469 38.000 -0.104 0.000 1.289 181 I HN -0.112 nan 8.210 nan 0.000 0.436 182 V N 4.476 124.106 119.914 -0.474 0.000 2.409 182 V HA 0.360 4.481 4.120 0.001 0.000 0.291 182 V C -0.060 175.726 176.094 -0.514 0.000 1.020 182 V CA -0.374 61.564 62.300 -0.603 0.000 0.848 182 V CB 1.649 32.804 31.823 -1.113 0.000 0.990 182 V HN 0.783 nan 8.190 nan 0.000 0.430 183 S N 3.089 118.649 115.700 -0.233 0.000 2.537 183 S HA 0.769 5.239 4.470 0.001 0.000 0.301 183 S C 0.564 175.338 174.600 0.290 0.000 1.092 183 S CA 0.235 58.434 58.200 -0.002 0.000 1.048 183 S CB 1.855 65.021 63.200 -0.057 0.000 1.053 183 S HN 0.971 nan 8.310 nan 0.000 0.501 184 A N 3.762 126.875 122.820 0.487 0.000 2.508 184 A HA 0.294 4.614 4.320 0.001 0.000 0.257 184 A C -0.138 177.754 177.584 0.512 0.000 1.226 184 A CA -0.473 51.915 52.037 0.585 0.000 0.947 184 A CB 0.160 19.552 19.000 0.653 0.000 1.079 184 A HN 0.798 nan 8.150 nan 0.000 0.531 185 W N 2.000 123.512 121.300 0.354 0.000 2.288 185 W HA 0.408 5.068 4.660 0.000 0.000 0.325 185 W C -1.155 175.568 176.519 0.340 0.000 1.019 185 W CA -0.670 56.829 57.345 0.257 0.000 1.403 185 W CB 0.685 30.261 29.460 0.192 0.000 1.226 185 W HN 0.209 nan 8.180 nan 0.000 0.391 186 N N 7.246 125.910 118.700 -0.060 0.000 2.511 186 N HA 0.247 4.988 4.740 0.001 0.000 0.249 186 N C -1.853 173.508 175.510 -0.249 0.000 0.971 186 N CA -2.059 50.953 53.050 -0.065 0.000 0.938 186 N CB 1.959 40.138 38.487 -0.514 0.000 1.131 186 N HN 0.083 nan 8.380 nan 0.000 0.505 187 P HA -0.169 nan 4.420 nan 0.000 0.217 187 P C 0.692 177.946 177.300 -0.077 0.000 1.148 187 P CA 1.319 64.407 63.100 -0.020 0.000 0.828 187 P CB 0.288 32.069 31.700 0.135 0.000 0.783 188 E N -1.450 118.698 120.200 -0.087 0.000 2.435 188 E HA -0.095 4.256 4.350 0.001 0.000 0.195 188 E C 0.819 177.332 176.600 -0.144 0.000 1.029 188 E CA 0.698 57.044 56.400 -0.090 0.000 0.865 188 E CB -0.405 29.257 29.700 -0.063 0.000 0.833 188 E HN 0.188 nan 8.360 nan 0.000 0.510 189 D N 0.677 120.941 120.400 -0.227 0.000 2.394 189 D HA 0.006 4.646 4.640 0.001 0.000 0.226 189 D C 2.128 178.264 176.300 -0.274 0.000 0.990 189 D CA 0.390 54.239 54.000 -0.251 0.000 0.902 189 D CB 0.062 40.667 40.800 -0.325 0.000 1.038 189 D HN 0.036 nan 8.370 nan 0.000 0.499 190 V N 3.017 122.695 119.914 -0.392 0.000 2.317 190 V HA -0.192 3.928 4.120 0.001 0.000 0.251 190 V C -0.542 175.408 176.094 -0.239 0.000 1.065 190 V CA 2.001 64.019 62.300 -0.470 0.000 1.049 190 V CB -1.561 29.760 31.823 -0.838 0.000 0.651 190 V HN 0.241 nan 8.190 nan 0.000 0.450 191 P HA -0.077 nan 4.420 nan 0.000 0.233 191 P C 1.423 178.691 177.300 -0.053 0.000 1.167 191 P CA 1.833 64.895 63.100 -0.063 0.000 0.770 191 P CB -0.113 31.567 31.700 -0.032 0.000 0.837 192 T N -4.990 109.517 114.554 -0.078 0.000 3.023 192 T HA 0.193 4.544 4.350 0.001 0.000 0.249 192 T C 1.078 175.749 174.700 -0.049 0.000 1.050 192 T CA -0.113 61.955 62.100 -0.052 0.000 1.088 192 T CB -0.640 68.195 68.868 -0.056 0.000 0.946 192 T HN -0.113 nan 8.240 nan 0.000 0.480 193 M N 1.591 121.135 119.600 -0.093 0.000 2.245 193 M HA 0.287 4.767 4.480 0.001 0.000 0.335 193 M C 1.773 178.057 176.300 -0.028 0.000 1.155 193 M CA 0.115 55.360 55.300 -0.092 0.000 1.055 193 M CB 0.519 33.014 32.600 -0.175 0.000 1.670 193 M HN 0.359 nan 8.290 nan 0.000 0.447 194 A N 3.492 126.321 122.820 0.015 0.000 1.897 194 A HA 0.057 4.378 4.320 0.001 0.000 0.215 194 A C 0.714 178.340 177.584 0.070 0.000 1.181 194 A CA 1.140 53.258 52.037 0.135 0.000 0.620 194 A CB 0.110 19.303 19.000 0.321 0.000 0.821 194 A HN 0.635 nan 8.150 nan 0.000 0.443 195 L N 1.074 122.210 121.223 -0.145 0.000 2.492 195 L HA 0.414 4.754 4.340 0.001 0.000 0.258 195 L C -2.706 174.067 176.870 -0.162 0.000 1.028 195 L CA -2.132 52.587 54.840 -0.203 0.000 0.900 195 L CB 1.701 43.389 42.059 -0.619 0.000 1.191 195 L HN -0.019 nan 8.230 nan 0.000 0.459 196 P HA 0.201 nan 4.420 nan 0.000 0.267 196 P C -2.589 174.728 177.300 0.029 0.000 1.200 196 P CA -1.011 62.017 63.100 -0.120 0.000 0.772 196 P CB -0.385 31.254 31.700 -0.101 0.000 0.855 197 P HA -0.024 nan 4.420 nan 0.000 0.258 197 P C 0.711 178.244 177.300 0.389 0.000 1.172 197 P CA 0.255 63.475 63.100 0.199 0.000 0.762 197 P CB -0.048 31.796 31.700 0.239 0.000 0.764 198 C N 1.965 121.430 119.300 0.275 0.000 2.476 198 C HA -0.075 4.385 4.460 0.001 0.000 0.278 198 C C 1.193 176.232 174.990 0.082 0.000 1.274 198 C CA 0.685 59.761 59.018 0.098 0.000 1.713 198 C CB -1.616 26.038 27.740 -0.142 0.000 2.039 198 C HN 0.661 nan 8.230 nan 0.000 0.484 199 H N 0.875 120.217 119.070 0.453 0.000 2.923 199 H HA 0.133 4.689 4.556 0.001 0.000 0.251 199 H C 1.353 176.966 175.328 0.476 0.000 1.741 199 H CA -0.102 56.142 56.048 0.327 0.000 1.387 199 H CB 0.041 29.921 29.762 0.197 0.000 1.740 199 H HN 0.302 nan 8.280 nan 0.000 0.544 200 T N 1.406 116.243 114.554 0.471 0.000 2.592 200 T HA -0.195 4.155 4.350 0.001 0.000 0.267 200 T C 0.541 175.496 174.700 0.425 0.000 1.060 200 T CA 1.598 63.980 62.100 0.471 0.000 1.167 200 T CB -0.139 68.929 68.868 0.333 0.000 0.863 200 T HN 0.399 nan 8.240 nan 0.000 0.431 201 L N -1.434 119.994 121.223 0.342 0.000 2.671 201 L HA 0.694 5.034 4.340 0.001 0.000 0.259 201 L C -1.668 175.331 176.870 0.214 0.000 1.021 201 L CA -1.990 52.978 54.840 0.214 0.000 0.871 201 L CB 1.325 43.425 42.059 0.068 0.000 1.472 201 L HN 0.329 nan 8.230 nan 0.000 0.410 202 Y N -1.147 119.129 120.300 -0.040 0.000 2.534 202 Y HA 0.837 5.387 4.550 0.001 0.000 0.345 202 Y C -0.876 174.891 175.900 -0.222 0.000 1.031 202 Y CA -0.914 57.091 58.100 -0.158 0.000 1.022 202 Y CB 1.675 39.999 38.460 -0.227 0.000 1.292 202 Y HN 0.975 nan 8.280 nan 0.000 0.459 203 Q N 2.704 122.461 119.800 -0.072 0.000 2.353 203 Q HA 0.567 4.908 4.340 0.001 0.000 0.268 203 Q C -1.995 173.944 176.000 -0.102 0.000 1.045 203 Q CA -0.721 55.033 55.803 -0.081 0.000 0.811 203 Q CB 1.568 30.300 28.738 -0.010 0.000 1.305 203 Q HN 0.743 nan 8.270 nan 0.000 0.447 204 F N 2.176 122.211 119.950 0.141 0.000 2.380 204 F HA 0.530 5.057 4.527 0.000 0.000 0.321 204 F C -0.561 175.369 175.800 0.216 0.000 1.103 204 F CA -0.361 57.735 58.000 0.160 0.000 1.067 204 F CB 1.060 40.122 39.000 0.105 0.000 1.265 204 F HN 0.526 nan 8.300 nan 0.000 0.517 205 Y N 0.478 120.935 120.300 0.261 0.000 2.436 205 Y HA 0.601 5.151 4.550 0.000 0.000 0.327 205 Y C -1.990 174.004 175.900 0.156 0.000 1.138 205 Y CA -1.073 57.128 58.100 0.170 0.000 1.042 205 Y CB 1.236 39.766 38.460 0.118 0.000 1.302 205 Y HN 0.348 nan 8.280 nan 0.000 0.439 206 V N 6.129 125.842 119.914 -0.334 0.000 2.555 206 V HA 0.622 4.742 4.120 0.001 0.000 0.302 206 V C -0.865 175.058 176.094 -0.285 0.000 1.038 206 V CA -0.782 61.389 62.300 -0.216 0.000 0.887 206 V CB 1.769 33.481 31.823 -0.184 0.000 0.991 206 V HN 0.772 nan 8.190 nan 0.000 0.434 207 N N 2.385 121.053 118.700 -0.054 0.000 2.521 207 N HA 0.185 4.925 4.740 0.001 0.000 0.269 207 N C -0.940 174.627 175.510 0.094 0.000 1.079 207 N CA -0.257 52.827 53.050 0.056 0.000 0.980 207 N CB 2.036 40.547 38.487 0.041 0.000 1.667 207 N HN 0.794 nan 8.380 nan 0.000 0.498 208 D N 2.508 122.973 120.400 0.109 0.000 2.772 208 D HA -0.166 4.474 4.640 0.001 0.000 0.233 208 D C 0.834 177.169 176.300 0.059 0.000 1.143 208 D CA 1.533 55.579 54.000 0.077 0.000 0.700 208 D CB -1.263 39.574 40.800 0.063 0.000 1.076 208 D HN 1.059 nan 8.370 nan 0.000 0.430 209 G N -0.263 108.568 108.800 0.051 0.000 2.186 209 G HA2 -0.385 3.576 3.960 0.001 0.000 0.266 209 G HA3 -0.385 3.576 3.960 0.001 0.000 0.266 209 G C 0.298 175.206 174.900 0.014 0.000 0.982 209 G CA 1.197 46.304 45.100 0.012 0.000 0.670 209 G HN 0.498 nan 8.290 nan 0.000 0.533 210 K N -0.590 119.833 120.400 0.037 0.000 2.138 210 K HA 0.698 5.019 4.320 0.001 0.000 0.263 210 K C -0.532 176.105 176.600 0.062 0.000 0.965 210 K CA -0.983 55.333 56.287 0.049 0.000 0.868 210 K CB 2.181 34.724 32.500 0.072 0.000 1.083 210 K HN 0.120 nan 8.250 nan 0.000 0.443 211 L N 1.279 122.542 121.223 0.067 0.000 2.313 211 L HA 0.374 4.714 4.340 0.001 0.000 0.283 211 L C -0.902 176.070 176.870 0.170 0.000 1.013 211 L CA 0.238 55.145 54.840 0.113 0.000 0.816 211 L CB 1.713 43.823 42.059 0.084 0.000 1.236 211 L HN 0.553 nan 8.230 nan 0.000 0.419 212 S N 4.830 120.681 115.700 0.251 0.000 2.689 212 S HA 0.807 5.277 4.470 0.001 0.000 0.306 212 S C -1.172 173.581 174.600 0.256 0.000 1.104 212 S CA -0.668 57.677 58.200 0.242 0.000 0.973 212 S CB 1.854 65.199 63.200 0.242 0.000 1.121 212 S HN 0.715 nan 8.310 nan 0.000 0.523 213 L N 1.532 122.870 121.223 0.192 0.000 2.482 213 L HA 0.548 4.888 4.340 0.001 0.000 0.263 213 L C -1.381 175.529 176.870 0.067 0.000 0.957 213 L CA -0.358 54.535 54.840 0.088 0.000 0.836 213 L CB 2.017 44.093 42.059 0.029 0.000 1.324 213 L HN 0.727 nan 8.230 nan 0.000 0.406 214 Q N 4.420 124.206 119.800 -0.023 0.000 2.333 214 Q HA 0.529 4.869 4.340 0.001 0.000 0.267 214 Q C -2.012 173.955 176.000 -0.054 0.000 1.012 214 Q CA -0.701 55.056 55.803 -0.077 0.000 0.824 214 Q CB 2.149 30.838 28.738 -0.082 0.000 1.290 214 Q HN 0.707 nan 8.270 nan 0.000 0.449 215 L N 5.471 126.618 121.223 -0.126 0.000 2.325 215 L HA 0.425 4.765 4.340 0.001 0.000 0.281 215 L C -1.878 174.930 176.870 -0.104 0.000 1.004 215 L CA -0.701 54.051 54.840 -0.146 0.000 0.823 215 L CB 1.219 43.058 42.059 -0.368 0.000 1.236 215 L HN 0.858 nan 8.230 nan 0.000 0.415 216 Y N 4.939 125.184 120.300 -0.092 0.000 2.404 216 Y HA 0.283 4.834 4.550 0.001 0.000 0.344 216 Y C -0.077 175.819 175.900 -0.008 0.000 0.970 216 Y CA -0.096 57.964 58.100 -0.067 0.000 1.180 216 Y CB 0.888 39.318 38.460 -0.049 0.000 1.138 216 Y HN 0.624 nan 8.280 nan 0.000 0.510 217 Q N 6.816 126.348 119.800 -0.447 0.000 2.372 217 Q HA 0.239 4.580 4.340 0.001 0.000 0.259 217 Q C 0.887 176.727 176.000 -0.265 0.000 0.993 217 Q CA -0.718 54.984 55.803 -0.169 0.000 0.854 217 Q CB 0.855 29.608 28.738 0.024 0.000 1.231 217 Q HN 0.975 nan 8.270 nan 0.000 0.462 218 R N 1.385 121.856 120.500 -0.049 0.000 2.189 218 R HA 0.064 4.405 4.340 0.001 0.000 0.223 218 R C 0.168 176.555 176.300 0.146 0.000 1.092 218 R CA 0.661 56.797 56.100 0.061 0.000 0.989 218 R CB 0.284 30.671 30.300 0.144 0.000 0.876 218 R HN 0.274 nan 8.270 nan 0.000 0.457 219 S N -0.900 114.912 115.700 0.186 0.000 2.543 219 S HA 0.682 5.153 4.470 0.001 0.000 0.271 219 S C -1.925 172.864 174.600 0.315 0.000 1.148 219 S CA -0.296 58.071 58.200 0.278 0.000 0.914 219 S CB 2.038 65.400 63.200 0.271 0.000 1.096 219 S HN 0.451 nan 8.310 nan 0.000 0.471 220 A N 2.861 125.878 122.820 0.327 0.000 2.465 220 A HA 0.564 4.885 4.320 0.001 0.000 0.292 220 A C -1.504 175.962 177.584 -0.197 0.000 1.041 220 A CA -0.615 51.544 52.037 0.204 0.000 0.718 220 A CB 1.397 20.654 19.000 0.428 0.000 1.266 220 A HN 0.676 nan 8.150 nan 0.000 0.403 221 D N 3.141 123.463 120.400 -0.129 0.000 2.352 221 D HA 0.270 4.910 4.640 0.001 0.000 0.245 221 D C 1.003 177.292 176.300 -0.019 0.000 1.224 221 D CA -0.192 53.688 54.000 -0.201 0.000 0.879 221 D CB 0.402 41.293 40.800 0.151 0.000 1.057 221 D HN 0.447 nan 8.370 nan 0.000 0.491 222 I N 3.250 123.771 120.570 -0.081 0.000 2.179 222 I HA -0.245 3.925 4.170 0.001 0.000 0.242 222 I C 1.873 178.130 176.117 0.232 0.000 1.088 222 I CA 0.837 62.168 61.300 0.051 0.000 1.357 222 I CB -0.196 37.756 38.000 -0.080 0.000 1.051 222 I HN 0.391 nan 8.210 nan 0.000 0.409 223 F N 1.086 121.082 119.950 0.076 0.000 2.098 223 F HA -0.105 4.422 4.527 0.000 0.000 0.294 223 F C 2.154 177.975 175.800 0.035 0.000 1.107 223 F CA 1.617 59.655 58.000 0.064 0.000 1.234 223 F CB -0.046 38.907 39.000 -0.079 0.000 1.002 223 F HN -0.171 nan 8.300 nan 0.000 0.472 224 L N -0.920 120.326 121.223 0.038 0.000 2.130 224 L HA 0.094 4.435 4.340 0.001 0.000 0.200 224 L C 2.697 179.644 176.870 0.128 0.000 1.075 224 L CA 1.128 55.982 54.840 0.022 0.000 0.768 224 L CB -1.507 40.602 42.059 0.083 0.000 0.933 224 L HN 0.266 nan 8.230 nan 0.000 0.451 225 G N -0.155 108.742 108.800 0.163 0.000 2.404 225 G HA2 -0.152 3.809 3.960 0.001 0.000 0.214 225 G HA3 -0.152 3.809 3.960 0.001 0.000 0.214 225 G C 1.600 176.683 174.900 0.305 0.000 1.189 225 G CA 0.733 45.970 45.100 0.228 0.000 0.789 225 G HN 0.112 nan 8.290 nan 0.000 0.533 226 V N 2.325 122.402 119.914 0.272 0.000 2.317 226 V HA -0.173 3.947 4.120 0.001 0.000 0.251 226 V C 0.307 176.493 176.094 0.153 0.000 1.065 226 V CA 2.438 64.925 62.300 0.312 0.000 1.049 226 V CB -1.293 30.747 31.823 0.362 0.000 0.651 226 V HN 0.326 nan 8.190 nan 0.000 0.450 227 P HA -0.113 nan 4.420 nan 0.000 0.218 227 P C 1.567 178.778 177.300 -0.149 0.000 1.149 227 P CA 1.449 64.391 63.100 -0.262 0.000 0.817 227 P CB -0.109 31.353 31.700 -0.397 0.000 0.785 228 F N -0.136 119.800 119.950 -0.023 0.000 2.163 228 F HA -0.097 4.431 4.527 0.001 0.000 0.297 228 F C 2.040 177.873 175.800 0.056 0.000 1.094 228 F CA 1.497 59.512 58.000 0.025 0.000 1.290 228 F CB -1.267 37.768 39.000 0.059 0.000 1.017 228 F HN -0.072 nan 8.300 nan 0.000 0.483 229 N N 0.478 119.376 118.700 0.329 0.000 2.120 229 N HA -0.174 4.567 4.740 0.001 0.000 0.188 229 N C 1.866 177.476 175.510 0.166 0.000 1.024 229 N CA 1.342 54.571 53.050 0.298 0.000 0.852 229 N CB -0.230 38.542 38.487 0.475 0.000 1.003 229 N HN 0.198 nan 8.380 nan 0.000 0.424 230 I N 1.271 121.921 120.570 0.133 0.000 2.142 230 I HA -0.266 3.905 4.170 0.001 0.000 0.240 230 I C 2.579 178.465 176.117 -0.385 0.000 1.078 230 I CA 1.021 62.291 61.300 -0.050 0.000 1.343 230 I CB -0.467 37.441 38.000 -0.153 0.000 1.046 230 I HN 0.164 nan 8.210 nan 0.000 0.405 231 A N -0.022 122.622 122.820 -0.294 0.000 1.902 231 A HA -0.214 4.106 4.320 0.001 0.000 0.217 231 A C 2.492 180.040 177.584 -0.062 0.000 1.181 231 A CA 2.221 54.112 52.037 -0.243 0.000 0.623 231 A CB -0.833 18.179 19.000 0.020 0.000 0.818 231 A HN 0.370 nan 8.150 nan 0.000 0.443 232 S N -1.378 114.278 115.700 -0.073 0.000 2.359 232 S HA -0.198 4.273 4.470 0.001 0.000 0.222 232 S C 1.785 176.144 174.600 -0.402 0.000 1.038 232 S CA 1.940 60.036 58.200 -0.173 0.000 1.051 232 S CB -0.544 62.553 63.200 -0.171 0.000 0.944 232 S HN 0.685 nan 8.310 nan 0.000 0.433 233 Y N 0.916 120.946 120.300 -0.450 0.000 2.516 233 Y HA 0.229 4.779 4.550 0.000 0.000 0.291 233 Y C 2.261 177.705 175.900 -0.760 0.000 1.131 233 Y CA 0.323 58.036 58.100 -0.645 0.000 1.281 233 Y CB -0.403 37.588 38.460 -0.783 0.000 1.013 233 Y HN 0.282 nan 8.280 nan 0.000 0.554 234 A N -0.427 121.997 122.820 -0.661 0.000 1.970 234 A HA -0.046 4.274 4.320 0.001 0.000 0.216 234 A C 2.159 179.829 177.584 0.144 0.000 1.170 234 A CA 0.735 52.525 52.037 -0.412 0.000 0.645 234 A CB -0.650 17.927 19.000 -0.704 0.000 0.816 234 A HN 0.477 nan 8.150 nan 0.000 0.447 235 L N -0.625 120.712 121.223 0.189 0.000 2.027 235 L HA -0.084 4.256 4.340 0.001 0.000 0.206 235 L C 2.512 179.438 176.870 0.093 0.000 1.074 235 L CA 1.091 56.077 54.840 0.244 0.000 0.745 235 L CB -0.242 41.910 42.059 0.154 0.000 0.898 235 L HN 0.430 nan 8.230 nan 0.000 0.433 236 L N -0.513 120.681 121.223 -0.049 0.000 2.012 236 L HA -0.283 4.057 4.340 0.001 0.000 0.210 236 L C 2.480 179.374 176.870 0.039 0.000 1.073 236 L CA 2.113 56.913 54.840 -0.067 0.000 0.748 236 L CB -0.519 41.401 42.059 -0.231 0.000 0.891 236 L HN 0.346 nan 8.230 nan 0.000 0.431 237 T N -1.876 112.716 114.554 0.064 0.000 2.720 237 T HA -0.252 4.098 4.350 0.001 0.000 0.268 237 T C 1.598 176.346 174.700 0.080 0.000 1.037 237 T CA 1.666 63.840 62.100 0.124 0.000 1.144 237 T CB -0.352 68.577 68.868 0.102 0.000 0.864 237 T HN 0.466 nan 8.240 nan 0.000 0.444 238 H N 0.355 119.457 119.070 0.054 0.000 2.326 238 H HA 0.143 4.699 4.556 0.000 0.000 0.301 238 H C 2.182 177.496 175.328 -0.022 0.000 1.081 238 H CA 1.104 57.174 56.048 0.037 0.000 1.334 238 H CB -0.300 29.484 29.762 0.038 0.000 1.385 238 H HN 0.196 nan 8.280 nan 0.000 0.504 239 L N -0.624 120.626 121.223 0.046 0.000 1.976 239 L HA -0.175 4.165 4.340 0.001 0.000 0.209 239 L C 2.329 179.123 176.870 -0.128 0.000 1.071 239 L CA 1.012 55.773 54.840 -0.132 0.000 0.746 239 L CB -0.551 41.373 42.059 -0.226 0.000 0.890 239 L HN 0.159 nan 8.230 nan 0.000 0.432 240 V N 0.271 120.124 119.914 -0.100 0.000 2.469 240 V HA -0.313 3.808 4.120 0.001 0.000 0.251 240 V C 2.636 178.658 176.094 -0.119 0.000 1.064 240 V CA 1.822 64.030 62.300 -0.154 0.000 1.066 240 V CB -0.816 30.911 31.823 -0.160 0.000 0.667 240 V HN 0.509 nan 8.190 nan 0.000 0.461 241 A N -1.194 121.602 122.820 -0.041 0.000 2.016 241 A HA -0.196 4.124 4.320 0.001 0.000 0.217 241 A C 2.030 179.618 177.584 0.007 0.000 1.162 241 A CA 1.638 53.659 52.037 -0.026 0.000 0.662 241 A CB -0.646 18.343 19.000 -0.018 0.000 0.812 241 A HN 0.699 nan 8.150 nan 0.000 0.450 242 H N -0.030 118.984 119.070 -0.095 0.000 2.299 242 H HA -0.080 4.476 4.556 0.000 0.000 0.302 242 H C 1.996 177.290 175.328 -0.056 0.000 1.078 242 H CA 2.014 58.004 56.048 -0.097 0.000 1.323 242 H CB -0.096 29.561 29.762 -0.175 0.000 1.381 242 H HN 0.575 nan 8.280 nan 0.000 0.498 243 E N -0.624 119.531 120.200 -0.074 0.000 2.077 243 E HA -0.143 4.207 4.350 0.001 0.000 0.193 243 E C 1.591 178.142 176.600 -0.082 0.000 0.989 243 E CA 1.499 57.844 56.400 -0.093 0.000 0.800 243 E CB -0.223 29.369 29.700 -0.180 0.000 0.746 243 E HN 0.538 nan 8.360 nan 0.000 0.452 244 C N 0.282 119.519 119.300 -0.105 0.000 2.576 244 C HA 0.307 4.768 4.460 0.001 0.000 0.267 244 C C 1.519 176.459 174.990 -0.083 0.000 1.364 244 C CA 0.365 59.318 59.018 -0.108 0.000 1.723 244 C CB -1.144 26.513 27.740 -0.139 0.000 1.778 244 C HN 0.721 nan 8.230 nan 0.000 0.572 245 G N 0.973 109.738 108.800 -0.058 0.000 2.221 245 G HA2 -0.253 3.707 3.960 0.001 0.000 0.265 245 G HA3 -0.253 3.707 3.960 0.001 0.000 0.265 245 G C -0.141 174.738 174.900 -0.035 0.000 1.041 245 G CA 0.156 45.231 45.100 -0.042 0.000 0.807 245 G HN 0.554 nan 8.290 nan 0.000 0.502 246 L N -1.125 120.078 121.223 -0.033 0.000 2.332 246 L HA 0.765 5.106 4.340 0.001 0.000 0.269 246 L C 0.388 177.257 176.870 -0.002 0.000 1.016 246 L CA -1.246 53.579 54.840 -0.025 0.000 0.809 246 L CB 1.262 43.298 42.059 -0.038 0.000 1.280 246 L HN 0.041 nan 8.230 nan 0.000 0.447 247 E N 0.017 120.220 120.200 0.004 0.000 2.248 247 E HA 0.326 4.676 4.350 0.001 0.000 0.272 247 E C -0.813 175.785 176.600 -0.004 0.000 1.008 247 E CA -0.552 55.855 56.400 0.011 0.000 0.856 247 E CB 1.764 31.478 29.700 0.023 0.000 1.120 247 E HN 0.124 nan 8.360 nan 0.000 0.397 248 V N 2.271 122.164 119.914 -0.035 0.000 2.655 248 V HA 0.306 4.427 4.120 0.001 0.000 0.300 248 V C 0.836 176.931 176.094 0.003 0.000 1.044 248 V CA 1.264 63.516 62.300 -0.080 0.000 1.095 248 V CB 1.011 32.688 31.823 -0.243 0.000 0.952 248 V HN 0.803 nan 8.190 nan 0.000 0.485 249 G N 4.593 113.416 108.800 0.038 0.000 3.198 249 G HA2 0.387 4.347 3.960 0.001 0.000 0.203 249 G HA3 0.387 4.347 3.960 0.001 0.000 0.203 249 G C -0.206 174.760 174.900 0.109 0.000 1.950 249 G CA -0.129 45.024 45.100 0.088 0.000 0.798 249 G HN 0.605 nan 8.290 nan 0.000 0.720 250 E N -1.147 119.138 120.200 0.140 0.000 2.369 250 E HA 0.482 4.832 4.350 0.001 0.000 0.270 250 E C -1.964 174.778 176.600 0.237 0.000 0.909 250 E CA -0.763 55.736 56.400 0.165 0.000 0.775 250 E CB 2.921 32.681 29.700 0.099 0.000 1.270 250 E HN 0.154 nan 8.360 nan 0.000 0.445 251 F N 2.798 122.825 119.950 0.128 0.000 2.402 251 F HA 0.484 5.011 4.527 0.000 0.000 0.355 251 F C -1.359 174.535 175.800 0.157 0.000 1.123 251 F CA -1.015 57.064 58.000 0.131 0.000 1.021 251 F CB 0.370 39.463 39.000 0.156 0.000 1.160 251 F HN 0.255 nan 8.300 nan 0.000 0.451 252 I N 6.360 126.632 120.570 -0.496 0.000 2.330 252 I HA 0.224 4.394 4.170 0.001 0.000 0.289 252 I C -0.538 175.111 176.117 -0.780 0.000 1.001 252 I CA -0.256 60.735 61.300 -0.515 0.000 1.193 252 I CB 1.143 38.987 38.000 -0.259 0.000 1.345 252 I HN 0.578 nan 8.210 nan 0.000 0.461 253 H N 4.920 123.495 119.070 -0.825 0.000 2.597 253 H HA 0.434 4.991 4.556 0.000 0.000 0.303 253 H C -0.702 174.318 175.328 -0.514 0.000 1.057 253 H CA -0.447 55.184 56.048 -0.696 0.000 1.261 253 H CB 0.701 30.208 29.762 -0.426 0.000 1.397 253 H HN 0.538 nan 8.280 nan 0.000 0.461 254 T N 5.614 120.002 114.554 -0.277 0.000 2.829 254 T HA 0.259 4.609 4.350 0.001 0.000 0.282 254 T C -0.762 173.610 174.700 -0.547 0.000 0.990 254 T CA -0.330 61.601 62.100 -0.281 0.000 1.028 254 T CB 0.474 69.276 68.868 -0.110 0.000 0.951 254 T HN 0.280 nan 8.240 nan 0.000 0.460 255 F N 0.606 120.413 119.950 -0.238 0.000 2.522 255 F HA 0.624 5.151 4.527 0.000 0.000 0.324 255 F C 1.109 176.653 175.800 -0.427 0.000 1.077 255 F CA -0.712 57.107 58.000 -0.302 0.000 0.944 255 F CB 1.759 40.664 39.000 -0.158 0.000 1.175 255 F HN 0.693 nan 8.300 nan 0.000 0.468 256 G N 0.123 108.795 108.800 -0.213 0.000 2.548 256 G HA2 -0.017 3.943 3.960 0.001 0.000 0.221 256 G HA3 -0.017 3.943 3.960 0.001 0.000 0.221 256 G C -0.510 174.438 174.900 0.080 0.000 1.796 256 G CA 0.057 45.039 45.100 -0.196 0.000 0.889 256 G HN 0.520 nan 8.290 nan 0.000 0.599 257 D N 1.687 122.268 120.400 0.301 0.000 2.456 257 D HA 0.494 5.135 4.640 0.001 0.000 0.219 257 D C -0.323 176.134 176.300 0.263 0.000 1.126 257 D CA -0.308 53.887 54.000 0.326 0.000 0.890 257 D CB 0.844 41.798 40.800 0.258 0.000 1.025 257 D HN 0.221 nan 8.370 nan 0.000 0.511 258 A N 5.224 128.114 122.820 0.116 0.000 2.252 258 A HA 0.450 4.770 4.320 0.001 0.000 0.309 258 A C -0.214 177.366 177.584 -0.007 0.000 1.285 258 A CA -0.575 51.415 52.037 -0.080 0.000 0.900 258 A CB 0.406 19.095 19.000 -0.519 0.000 1.157 258 A HN 0.710 nan 8.150 nan 0.000 0.536 259 H N 1.076 120.058 119.070 -0.147 0.000 2.797 259 H HA 0.745 5.301 4.556 0.001 0.000 0.372 259 H C -2.060 173.174 175.328 -0.156 0.000 1.168 259 H CA -1.598 54.347 56.048 -0.173 0.000 1.163 259 H CB 1.427 31.039 29.762 -0.251 0.000 1.778 259 H HN 0.447 nan 8.280 nan 0.000 0.551 260 L N 2.372 123.568 121.223 -0.046 0.000 2.343 260 L HA 0.293 4.633 4.340 0.001 0.000 0.278 260 L C -1.316 175.599 176.870 0.075 0.000 0.996 260 L CA -0.604 54.258 54.840 0.037 0.000 0.831 260 L CB 0.719 42.831 42.059 0.087 0.000 1.232 260 L HN 0.496 nan 8.230 nan 0.000 0.413 261 Y N 3.893 124.349 120.300 0.260 0.000 2.526 261 Y HA 0.007 4.557 4.550 0.000 0.000 0.330 261 Y C 1.337 177.283 175.900 0.076 0.000 1.156 261 Y CA 0.695 58.880 58.100 0.142 0.000 1.419 261 Y CB 1.158 39.666 38.460 0.080 0.000 1.250 261 Y HN 0.490 nan 8.280 nan 0.000 0.540 262 V N 3.646 123.683 119.914 0.206 0.000 2.527 262 V HA -0.356 3.764 4.120 0.001 0.000 0.255 262 V C 1.682 177.844 176.094 0.114 0.000 1.081 262 V CA 2.590 65.035 62.300 0.242 0.000 1.092 262 V CB -0.353 31.600 31.823 0.217 0.000 0.673 262 V HN 0.987 nan 8.190 nan 0.000 0.470 263 N N -1.012 117.669 118.700 -0.032 0.000 2.521 263 N HA -0.087 4.653 4.740 0.001 0.000 0.188 263 N C 1.135 176.505 175.510 -0.234 0.000 1.146 263 N CA 1.328 54.283 53.050 -0.158 0.000 0.893 263 N CB -0.769 37.575 38.487 -0.238 0.000 0.975 263 N HN 0.764 nan 8.380 nan 0.000 0.451 264 H N -0.671 118.401 119.070 0.005 0.000 2.594 264 H HA 0.357 4.913 4.556 0.001 0.000 0.279 264 H C 1.455 176.658 175.328 -0.208 0.000 1.042 264 H CA -0.401 55.529 56.048 -0.196 0.000 1.177 264 H CB 0.583 30.230 29.762 -0.191 0.000 1.524 264 H HN 0.003 nan 8.280 nan 0.000 0.537 265 L N 0.502 121.727 121.223 0.004 0.000 2.043 265 L HA -0.225 4.115 4.340 0.001 0.000 0.212 265 L C 1.620 178.456 176.870 -0.056 0.000 1.075 265 L CA 1.456 56.282 54.840 -0.022 0.000 0.752 265 L CB -0.043 42.015 42.059 -0.002 0.000 0.891 265 L HN 0.452 nan 8.230 nan 0.000 0.432 266 D N -1.098 119.267 120.400 -0.059 0.000 2.194 266 D HA -0.138 4.502 4.640 0.001 0.000 0.204 266 D C 2.246 178.505 176.300 -0.069 0.000 0.964 266 D CA 0.814 54.784 54.000 -0.051 0.000 0.846 266 D CB 0.059 40.841 40.800 -0.031 0.000 0.962 266 D HN 0.342 nan 8.370 nan 0.000 0.490 267 Q N 0.526 120.230 119.800 -0.160 0.000 2.079 267 Q HA -0.075 4.265 4.340 0.001 0.000 0.200 267 Q C 2.079 178.035 176.000 -0.072 0.000 0.974 267 Q CA 0.556 56.236 55.803 -0.205 0.000 0.840 267 Q CB -0.106 28.273 28.738 -0.597 0.000 0.898 267 Q HN 0.214 nan 8.270 nan 0.000 0.430 268 I N 0.525 121.025 120.570 -0.116 0.000 2.286 268 I HA -0.215 3.956 4.170 0.001 0.000 0.245 268 I C 1.461 177.618 176.117 0.068 0.000 1.104 268 I CA 1.485 62.866 61.300 0.136 0.000 1.397 268 I CB -0.024 38.068 38.000 0.154 0.000 1.072 268 I HN 0.017 nan 8.210 nan 0.000 0.417 269 K N 0.093 120.495 120.400 0.004 0.000 2.063 269 K HA -0.225 4.095 4.320 0.001 0.000 0.208 269 K C 2.167 178.773 176.600 0.009 0.000 1.048 269 K CA 1.501 57.783 56.287 -0.007 0.000 0.928 269 K CB -0.303 32.183 32.500 -0.024 0.000 0.713 269 K HN 0.348 nan 8.250 nan 0.000 0.442 270 E N 1.400 121.612 120.200 0.021 0.000 2.051 270 E HA -0.267 4.083 4.350 0.001 0.000 0.192 270 E C 2.081 178.701 176.600 0.033 0.000 0.991 270 E CA 1.437 57.855 56.400 0.031 0.000 0.799 270 E CB 0.040 29.766 29.700 0.044 0.000 0.748 270 E HN 0.322 nan 8.360 nan 0.000 0.449 271 Q N 0.183 120.027 119.800 0.074 0.000 2.135 271 Q HA -0.147 4.193 4.340 0.001 0.000 0.204 271 Q C 2.517 178.511 176.000 -0.009 0.000 0.981 271 Q CA 1.256 57.091 55.803 0.054 0.000 0.856 271 Q CB -0.106 28.738 28.738 0.177 0.000 0.902 271 Q HN 0.313 nan 8.270 nan 0.000 0.425 272 L N 0.587 121.817 121.223 0.011 0.000 2.265 272 L HA -0.144 4.196 4.340 0.001 0.000 0.215 272 L C 2.479 179.331 176.870 -0.030 0.000 1.117 272 L CA 1.201 56.032 54.840 -0.015 0.000 0.782 272 L CB -0.332 41.716 42.059 -0.019 0.000 0.914 272 L HN 0.322 nan 8.230 nan 0.000 0.441 273 S N -0.858 114.826 115.700 -0.027 0.000 2.522 273 S HA -0.011 4.460 4.470 0.001 0.000 0.227 273 S C 0.982 175.558 174.600 -0.040 0.000 0.986 273 S CA -0.150 58.039 58.200 -0.019 0.000 0.929 273 S CB -0.150 63.050 63.200 0.001 0.000 0.769 273 S HN 0.314 nan 8.310 nan 0.000 0.529 274 R N 1.536 121.963 120.500 -0.122 0.000 2.410 274 R HA 0.401 4.741 4.340 0.001 0.000 0.288 274 R C -0.666 175.518 176.300 -0.194 0.000 1.051 274 R CA -0.096 55.837 56.100 -0.279 0.000 1.021 274 R CB 0.745 30.612 30.300 -0.721 0.000 1.032 274 R HN 0.116 nan 8.270 nan 0.000 0.481 275 T N 5.091 119.603 114.554 -0.069 0.000 2.733 275 T HA 0.223 4.573 4.350 0.001 0.000 0.294 275 T C -2.218 172.527 174.700 0.075 0.000 0.956 275 T CA -1.598 60.521 62.100 0.033 0.000 0.987 275 T CB 1.207 70.136 68.868 0.101 0.000 0.920 275 T HN 0.295 nan 8.240 nan 0.000 0.470 276 P HA 0.196 nan 4.420 nan 0.000 0.265 276 P C 0.058 177.439 177.300 0.135 0.000 1.187 276 P CA -0.133 63.019 63.100 0.087 0.000 0.766 276 P CB 0.614 32.359 31.700 0.075 0.000 0.820 277 R N 3.138 123.729 120.500 0.153 0.000 2.782 277 R HA 0.536 4.876 4.340 0.001 0.000 0.258 277 R C -2.179 174.174 176.300 0.088 0.000 1.055 277 R CA -1.954 54.215 56.100 0.115 0.000 1.065 277 R CB -0.256 30.104 30.300 0.100 0.000 1.172 277 R HN 0.308 nan 8.270 nan 0.000 0.510 278 P HA 0.051 nan 4.420 nan 0.000 0.265 278 P C -1.146 176.202 177.300 0.080 0.000 1.193 278 P CA 0.129 63.269 63.100 0.066 0.000 0.765 278 P CB 0.754 32.483 31.700 0.049 0.000 0.823 279 A N 5.767 128.641 122.820 0.090 0.000 2.445 279 A HA 0.387 4.708 4.320 0.001 0.000 0.242 279 A C -1.822 175.822 177.584 0.100 0.000 1.075 279 A CA -0.888 51.212 52.037 0.105 0.000 0.777 279 A CB -0.949 18.110 19.000 0.097 0.000 1.013 279 A HN 0.433 nan 8.150 nan 0.000 0.493 280 P HA 0.298 nan 4.420 nan 0.000 0.274 280 P C -0.507 176.807 177.300 0.024 0.000 1.256 280 P CA -0.052 63.088 63.100 0.067 0.000 0.795 280 P CB 0.715 32.445 31.700 0.050 0.000 1.038 281 T N 1.135 115.668 114.554 -0.036 0.000 2.829 281 T HA 0.420 4.770 4.350 0.001 0.000 0.280 281 T C -0.074 174.520 174.700 -0.177 0.000 0.999 281 T CA -0.366 61.703 62.100 -0.050 0.000 0.983 281 T CB 0.947 69.806 68.868 -0.015 0.000 0.968 281 T HN 0.212 nan 8.240 nan 0.000 0.446 282 L N 2.556 123.631 121.223 -0.246 0.000 2.399 282 L HA 0.567 4.907 4.340 0.001 0.000 0.265 282 L C -0.150 176.592 176.870 -0.213 0.000 1.089 282 L CA -0.113 54.482 54.840 -0.407 0.000 0.802 282 L CB 1.283 42.914 42.059 -0.714 0.000 1.180 282 L HN 0.657 nan 8.230 nan 0.000 0.454 283 Q N 3.924 123.609 119.800 -0.191 0.000 2.374 283 Q HA 0.408 4.748 4.340 0.001 0.000 0.250 283 Q C -2.043 173.893 176.000 -0.107 0.000 0.918 283 Q CA -0.445 55.296 55.803 -0.104 0.000 0.778 283 Q CB 1.163 29.855 28.738 -0.077 0.000 1.328 283 Q HN 0.655 nan 8.270 nan 0.000 0.445 284 L N 3.088 124.243 121.223 -0.113 0.000 2.312 284 L HA 0.389 4.729 4.340 0.001 0.000 0.281 284 L C 0.674 177.456 176.870 -0.147 0.000 1.070 284 L CA -0.650 54.094 54.840 -0.160 0.000 0.805 284 L CB 1.168 43.003 42.059 -0.374 0.000 1.174 284 L HN 0.661 nan 8.230 nan 0.000 0.434 285 N N 5.139 123.758 118.700 -0.136 0.000 2.386 285 N HA -0.024 4.716 4.740 0.001 0.000 0.273 285 N C -1.575 173.964 175.510 0.048 0.000 1.331 285 N CA -1.009 51.981 53.050 -0.100 0.000 0.891 285 N CB 0.999 39.338 38.487 -0.247 0.000 1.139 285 N HN 0.425 nan 8.380 nan 0.000 0.487 286 P HA -0.111 nan 4.420 nan 0.000 0.218 286 P C 0.156 177.601 177.300 0.242 0.000 1.149 286 P CA 1.103 64.324 63.100 0.201 0.000 0.817 286 P CB 0.326 32.114 31.700 0.147 0.000 0.785 287 D N -0.199 120.302 120.400 0.168 0.000 2.194 287 D HA -0.037 4.603 4.640 0.001 0.000 0.204 287 D C 1.006 177.459 176.300 0.255 0.000 0.964 287 D CA 1.006 55.114 54.000 0.180 0.000 0.846 287 D CB -0.064 40.787 40.800 0.086 0.000 0.962 287 D HN 0.262 nan 8.370 nan 0.000 0.490 288 K N 0.391 120.923 120.400 0.220 0.000 2.185 288 K HA 0.164 4.485 4.320 0.001 0.000 0.269 288 K C 0.229 177.123 176.600 0.489 0.000 0.987 288 K CA -0.276 56.182 56.287 0.284 0.000 0.865 288 K CB 0.960 33.487 32.500 0.044 0.000 1.090 288 K HN 0.020 nan 8.250 nan 0.000 0.450 289 H N 1.060 120.324 119.070 0.325 0.000 3.170 289 H HA 0.018 4.574 4.556 0.000 0.000 0.264 289 H C -0.542 174.855 175.328 0.115 0.000 1.113 289 H CA -0.184 55.983 56.048 0.198 0.000 1.194 289 H CB 1.037 30.776 29.762 -0.038 0.000 1.553 289 H HN 0.582 nan 8.280 nan 0.000 0.538 290 D N 2.507 123.075 120.400 0.279 0.000 2.483 290 D HA 0.023 4.664 4.640 0.001 0.000 0.220 290 D C 1.671 178.039 176.300 0.114 0.000 1.173 290 D CA -0.321 53.768 54.000 0.148 0.000 0.964 290 D CB 0.023 40.937 40.800 0.190 0.000 1.046 290 D HN 0.426 nan 8.370 nan 0.000 0.517 291 I N -0.626 119.801 120.570 -0.237 0.000 2.623 291 I HA -0.239 3.932 4.170 0.001 0.000 0.261 291 I C 1.034 177.085 176.117 -0.110 0.000 1.204 291 I CA 1.049 62.042 61.300 -0.512 0.000 1.444 291 I CB -0.393 37.200 38.000 -0.678 0.000 1.094 291 I HN 0.028 nan 8.210 nan 0.000 0.451 292 F N 1.675 121.682 119.950 0.094 0.000 2.407 292 F HA -0.017 4.510 4.527 0.001 0.000 0.299 292 F C 1.448 177.388 175.800 0.233 0.000 1.097 292 F CA 0.791 58.891 58.000 0.166 0.000 1.422 292 F CB -0.497 38.572 39.000 0.115 0.000 1.067 292 F HN 0.192 nan 8.300 nan 0.000 0.539 293 D N -1.090 119.552 120.400 0.403 0.000 2.463 293 D HA 0.053 4.693 4.640 0.001 0.000 0.224 293 D C 0.035 176.566 176.300 0.386 0.000 1.174 293 D CA 0.017 54.202 54.000 0.307 0.000 0.829 293 D CB -0.141 40.791 40.800 0.220 0.000 0.993 293 D HN -0.040 nan 8.370 nan 0.000 0.497 294 F N 1.320 121.382 119.950 0.187 0.000 2.406 294 F HA 0.281 4.808 4.527 0.000 0.000 0.327 294 F C 0.903 176.805 175.800 0.170 0.000 1.153 294 F CA -0.612 57.466 58.000 0.130 0.000 1.218 294 F CB 0.917 39.959 39.000 0.070 0.000 1.215 294 F HN -0.204 nan 8.300 nan 0.000 0.570 295 D N 0.609 121.067 120.400 0.097 0.000 2.523 295 D HA 0.290 4.930 4.640 0.001 0.000 0.236 295 D C 0.933 177.253 176.300 0.033 0.000 1.094 295 D CA -0.466 53.599 54.000 0.108 0.000 0.942 295 D CB 1.281 42.118 40.800 0.062 0.000 1.447 295 D HN 0.246 nan 8.370 nan 0.000 0.479 296 M N 1.199 120.827 119.600 0.047 0.000 2.116 296 M HA -0.203 4.277 4.480 0.001 0.000 0.255 296 M C 1.671 177.955 176.300 -0.027 0.000 1.075 296 M CA 1.816 57.115 55.300 -0.002 0.000 1.087 296 M CB -1.286 31.325 32.600 0.018 0.000 1.340 296 M HN 0.562 nan 8.290 nan 0.000 0.402 297 K N -0.771 119.608 120.400 -0.036 0.000 2.365 297 K HA -0.090 4.231 4.320 0.001 0.000 0.199 297 K C 0.971 177.502 176.600 -0.114 0.000 1.045 297 K CA 1.183 57.435 56.287 -0.059 0.000 0.962 297 K CB -0.231 32.238 32.500 -0.051 0.000 0.759 297 K HN 0.246 nan 8.250 nan 0.000 0.469 298 D N 1.092 121.377 120.400 -0.191 0.000 2.277 298 D HA 0.032 4.673 4.640 0.001 0.000 0.208 298 D C 0.293 176.477 176.300 -0.193 0.000 0.962 298 D CA 0.732 54.514 54.000 -0.365 0.000 0.865 298 D CB 0.104 40.331 40.800 -0.954 0.000 0.939 298 D HN 0.254 nan 8.370 nan 0.000 0.510 299 I N 0.791 121.325 120.570 -0.060 0.000 2.339 299 I HA 0.194 4.364 4.170 0.001 0.000 0.290 299 I C 0.187 176.299 176.117 -0.009 0.000 0.994 299 I CA -0.444 60.855 61.300 -0.000 0.000 1.191 299 I CB 1.840 39.867 38.000 0.044 0.000 1.343 299 I HN -0.399 nan 8.210 nan 0.000 0.458 300 K N 6.173 126.543 120.400 -0.049 0.000 2.345 300 K HA 0.642 4.963 4.320 0.001 0.000 0.255 300 K C -1.655 174.858 176.600 -0.146 0.000 0.934 300 K CA -0.812 55.439 56.287 -0.060 0.000 0.801 300 K CB 1.951 34.411 32.500 -0.067 0.000 1.137 300 K HN 0.447 nan 8.250 nan 0.000 0.424 301 L N 5.110 126.229 121.223 -0.173 0.000 2.331 301 L HA 0.585 4.926 4.340 0.001 0.000 0.275 301 L C -1.503 175.255 176.870 -0.186 0.000 1.022 301 L CA -0.443 54.189 54.840 -0.347 0.000 0.812 301 L CB 1.273 42.962 42.059 -0.616 0.000 1.257 301 L HN 0.593 nan 8.230 nan 0.000 0.435 302 L N 3.606 124.733 121.223 -0.160 0.000 2.371 302 L HA 0.537 4.877 4.340 0.001 0.000 0.262 302 L C -0.119 176.738 176.870 -0.022 0.000 1.006 302 L CA -1.171 53.628 54.840 -0.068 0.000 0.818 302 L CB 1.791 43.817 42.059 -0.055 0.000 1.354 302 L HN 0.634 nan 8.230 nan 0.000 0.415 303 N N 0.458 119.162 118.700 0.006 0.000 2.710 303 N HA -0.288 4.452 4.740 0.001 0.000 0.249 303 N C -0.899 174.655 175.510 0.073 0.000 1.059 303 N CA 0.823 53.888 53.050 0.025 0.000 0.720 303 N CB -1.395 37.102 38.487 0.016 0.000 0.983 303 N HN 0.544 nan 8.380 nan 0.000 0.544 304 Y N 1.441 121.701 120.300 -0.067 0.000 2.477 304 Y HA 0.381 4.932 4.550 0.001 0.000 0.349 304 Y C -0.174 175.703 175.900 -0.038 0.000 0.977 304 Y CA -1.449 56.613 58.100 -0.062 0.000 1.214 304 Y CB 0.608 39.007 38.460 -0.101 0.000 1.124 304 Y HN 0.023 nan 8.280 nan 0.000 0.521 305 D N 9.163 129.373 120.400 -0.316 0.000 2.441 305 D HA 0.311 4.951 4.640 0.001 0.000 0.287 305 D C -2.882 173.188 176.300 -0.385 0.000 1.198 305 D CA -1.994 51.817 54.000 -0.315 0.000 0.894 305 D CB 0.961 41.669 40.800 -0.154 0.000 1.070 305 D HN 0.287 nan 8.370 nan 0.000 0.499 306 P HA 0.179 nan 4.420 nan 0.000 0.277 306 P C -0.329 176.898 177.300 -0.121 0.000 1.271 306 P CA -0.401 62.486 63.100 -0.354 0.000 0.795 306 P CB 1.058 32.437 31.700 -0.535 0.000 1.101 307 Y N -0.613 119.611 120.300 -0.127 0.000 2.282 307 Y HA 0.293 4.843 4.550 0.001 0.000 0.335 307 Y C -1.390 174.483 175.900 -0.046 0.000 1.335 307 Y CA -1.621 56.442 58.100 -0.061 0.000 1.529 307 Y CB -1.054 37.394 38.460 -0.020 0.000 1.429 307 Y HN 0.291 nan 8.280 nan 0.000 0.563 308 P HA 0.138 nan 4.420 nan 0.000 0.270 308 P C -1.375 175.993 177.300 0.112 0.000 1.223 308 P CA -0.184 62.974 63.100 0.097 0.000 0.785 308 P CB 0.429 32.185 31.700 0.093 0.000 0.923 309 A N 2.471 125.345 122.820 0.090 0.000 2.388 309 A HA 0.370 4.690 4.320 0.001 0.000 0.257 309 A C 0.086 177.744 177.584 0.124 0.000 1.095 309 A CA -0.294 51.802 52.037 0.098 0.000 0.791 309 A CB -0.504 18.550 19.000 0.090 0.000 1.029 309 A HN 0.449 nan 8.150 nan 0.000 0.489 310 I N 2.430 123.096 120.570 0.160 0.000 2.385 310 I HA 0.272 4.442 4.170 0.001 0.000 0.294 310 I C 0.560 176.831 176.117 0.257 0.000 0.988 310 I CA -0.542 60.896 61.300 0.231 0.000 1.265 310 I CB 1.391 39.620 38.000 0.382 0.000 1.388 310 I HN 0.605 nan 8.210 nan 0.000 0.480 311 K N 6.261 126.782 120.400 0.201 0.000 2.185 311 K HA 0.793 5.114 4.320 0.001 0.000 0.269 311 K C -1.439 175.272 176.600 0.185 0.000 0.987 311 K CA -0.240 56.156 56.287 0.181 0.000 0.865 311 K CB 1.714 34.283 32.500 0.116 0.000 1.090 311 K HN 0.785 nan 8.250 nan 0.000 0.450 312 A N 4.818 127.777 122.820 0.231 0.000 2.539 312 A HA 0.593 4.913 4.320 0.001 0.000 0.296 312 A C -2.789 174.945 177.584 0.250 0.000 1.073 312 A CA -1.386 50.788 52.037 0.228 0.000 0.700 312 A CB 1.390 20.528 19.000 0.230 0.000 1.296 312 A HN 0.588 nan 8.150 nan 0.000 0.405 313 P HA 0.232 nan 4.420 nan 0.000 0.280 313 P C -0.212 177.220 177.300 0.220 0.000 1.300 313 P CA -0.100 63.080 63.100 0.133 0.000 0.785 313 P CB 0.987 32.691 31.700 0.007 0.000 0.874 314 V N 4.317 124.326 119.914 0.158 0.000 2.416 314 V HA 0.215 4.336 4.120 0.001 0.000 0.267 314 V C 0.527 176.605 176.094 -0.027 0.000 1.007 314 V CA -0.371 62.001 62.300 0.119 0.000 1.102 314 V CB -1.087 30.777 31.823 0.068 0.000 1.035 314 V HN 0.734 nan 8.190 nan 0.000 0.473 315 A N 6.125 128.850 122.820 -0.159 0.000 2.567 315 A HA 0.502 4.822 4.320 0.001 0.000 0.240 315 A C 0.006 177.417 177.584 -0.288 0.000 1.053 315 A CA 0.961 52.755 52.037 -0.406 0.000 0.755 315 A CB 0.541 18.879 19.000 -1.104 0.000 0.978 315 A HN 1.566 nan 8.150 nan 0.000 0.507 316 V N 0.000 119.821 119.914 -0.154 0.000 2.409 316 V HA 0.000 4.120 4.120 0.001 0.000 0.244 316 V CA 0.000 62.272 62.300 -0.047 0.000 1.235 316 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556