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 3lec_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXDLQLSKR LQKVANYVPK GARLLDVGSD HAYLPIFLLQ XGYCDFAIAG DATA SEQUENCE EVVNGPYQSA LKNVSEHGLT SKIDVRLANG LSAFEEADNI DTITICGXGG DATA SEQUENCE RLIADILNND IDKLQHVKTL VLQPNNREDD LRKWLAANDF EIVAEDILTE DATA SEQUENCE XXKRYEILVV KHGHXNLTAK ELRFGPFLLS NNTTVFKEKW QNELNKLTFA DATA SEQUENCE LNSIPNSKXE ERAILEDKIQ DIKEVLD 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.507 175.510 -0.005 0.000 1.280 -1 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 -1 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 3 L N -0.823 120.501 121.223 0.169 0.000 2.334 3 L HA 0.714 4.753 4.340 -0.502 0.000 0.272 3 L C -0.246 176.667 176.870 0.072 0.000 1.020 3 L CA -0.410 54.489 54.840 0.098 0.000 0.812 3 L CB 1.097 43.180 42.059 0.041 0.000 1.264 3 L HN 0.179 nan 8.230 nan 0.000 0.439 4 Q N 2.625 122.397 119.800 -0.047 0.000 2.347 4 Q HA 0.565 4.603 4.340 -0.502 0.000 0.262 4 Q C -1.016 174.855 176.000 -0.216 0.000 0.980 4 Q CA -0.527 55.206 55.803 -0.116 0.000 0.867 4 Q CB 2.054 30.739 28.738 -0.087 0.000 1.242 4 Q HN 0.642 nan 8.270 nan 0.000 0.453 5 L N 1.643 122.672 121.223 -0.322 0.000 2.436 5 L HA 0.177 4.216 4.340 -0.502 0.000 0.265 5 L C 0.839 177.567 176.870 -0.237 0.000 1.168 5 L CA -0.302 54.349 54.840 -0.314 0.000 0.815 5 L CB 0.718 42.528 42.059 -0.414 0.000 1.109 5 L HN 0.695 nan 8.230 nan 0.000 0.462 6 S N 1.209 116.791 115.700 -0.197 0.000 2.569 6 S HA 0.017 4.186 4.470 -0.502 0.000 0.274 6 S C 0.871 175.386 174.600 -0.143 0.000 1.353 6 S CA -0.422 57.688 58.200 -0.150 0.000 1.023 6 S CB 0.685 63.805 63.200 -0.134 0.000 0.876 6 S HN 0.605 nan 8.310 nan 0.000 0.540 7 K N 0.847 121.184 120.400 -0.104 0.000 2.074 7 K HA -0.193 3.825 4.320 -0.502 0.000 0.209 7 K C 2.474 179.021 176.600 -0.088 0.000 1.048 7 K CA 1.704 57.942 56.287 -0.082 0.000 0.926 7 K CB -0.256 32.225 32.500 -0.033 0.000 0.713 7 K HN 0.669 nan 8.250 nan 0.000 0.444 8 R N 1.249 121.674 120.500 -0.124 0.000 2.080 8 R HA -0.135 3.904 4.340 -0.502 0.000 0.236 8 R C 2.188 178.410 176.300 -0.130 0.000 1.137 8 R CA 1.442 57.438 56.100 -0.173 0.000 0.943 8 R CB -0.250 29.794 30.300 -0.426 0.000 0.846 8 R HN 0.158 nan 8.270 nan 0.000 0.431 9 L N 0.377 121.518 121.223 -0.136 0.000 2.156 9 L HA -0.119 3.920 4.340 -0.502 0.000 0.208 9 L C 2.674 179.476 176.870 -0.114 0.000 1.095 9 L CA 0.887 55.667 54.840 -0.100 0.000 0.770 9 L CB -0.403 41.607 42.059 -0.081 0.000 0.914 9 L HN 0.296 nan 8.230 nan 0.000 0.439 10 Q N 1.074 120.773 119.800 -0.168 0.000 2.050 10 Q HA -0.211 3.828 4.340 -0.502 0.000 0.202 10 Q C 2.053 177.982 176.000 -0.119 0.000 0.980 10 Q CA 1.792 57.467 55.803 -0.213 0.000 0.840 10 Q CB -0.016 28.583 28.738 -0.232 0.000 0.898 10 Q HN 0.286 nan 8.270 nan 0.000 0.424 11 K N -0.933 119.423 120.400 -0.074 0.000 2.211 11 K HA -0.057 3.962 4.320 -0.502 0.000 0.203 11 K C 1.959 178.596 176.600 0.062 0.000 1.050 11 K CA 1.091 57.360 56.287 -0.030 0.000 0.945 11 K CB 0.032 32.543 32.500 0.018 0.000 0.732 11 K HN 0.062 nan 8.250 nan 0.000 0.451 12 V N 1.361 121.315 119.914 0.065 0.000 2.270 12 V HA -0.251 3.568 4.120 -0.502 0.000 0.245 12 V C 2.351 178.510 176.094 0.108 0.000 1.043 12 V CA 2.058 64.428 62.300 0.117 0.000 1.014 12 V CB -0.702 31.150 31.823 0.049 0.000 0.645 12 V HN 0.346 nan 8.190 nan 0.000 0.447 13 A N 0.464 123.317 122.820 0.056 0.000 1.948 13 A HA -0.321 3.698 4.320 -0.502 0.000 0.220 13 A C 1.974 179.604 177.584 0.077 0.000 1.177 13 A CA 2.465 54.569 52.037 0.112 0.000 0.636 13 A CB -1.050 18.047 19.000 0.161 0.000 0.815 13 A HN 0.739 nan 8.150 nan 0.000 0.449 14 N N -2.016 116.661 118.700 -0.038 0.000 2.364 14 N HA -0.156 4.283 4.740 -0.502 0.000 0.183 14 N C 0.838 176.206 175.510 -0.237 0.000 1.022 14 N CA 1.327 54.270 53.050 -0.178 0.000 0.883 14 N CB -0.222 38.066 38.487 -0.331 0.000 0.965 14 N HN 0.644 nan 8.380 nan 0.000 0.438 15 Y N 0.290 120.584 120.300 -0.010 0.000 2.457 15 Y HA 0.200 4.449 4.550 -0.502 0.000 0.263 15 Y C 0.350 176.242 175.900 -0.012 0.000 1.164 15 Y CA -0.267 57.821 58.100 -0.021 0.000 1.274 15 Y CB 0.311 38.754 38.460 -0.029 0.000 1.097 15 Y HN -0.197 nan 8.280 nan 0.000 0.523 16 V N 3.426 123.417 119.914 0.127 0.000 2.455 16 V HA 0.147 3.965 4.120 -0.502 0.000 0.273 16 V C -1.983 174.145 176.094 0.057 0.000 1.045 16 V CA -2.054 60.300 62.300 0.089 0.000 0.976 16 V CB 0.493 32.370 31.823 0.089 0.000 0.993 16 V HN 0.015 nan 8.190 nan 0.000 0.475 17 P HA 0.103 nan 4.420 nan 0.000 0.268 17 P C -0.222 177.095 177.300 0.028 0.000 1.205 17 P CA -0.305 62.816 63.100 0.035 0.000 0.771 17 P CB 0.363 32.090 31.700 0.044 0.000 0.858 18 K N 2.006 122.408 120.400 0.004 0.000 2.524 18 K HA 0.141 4.160 4.320 -0.502 0.000 0.279 18 K C 1.497 178.122 176.600 0.042 0.000 0.993 18 K CA 1.184 57.480 56.287 0.014 0.000 1.030 18 K CB -0.599 31.895 32.500 -0.010 0.000 0.891 18 K HN 0.879 nan 8.250 nan 0.000 0.488 19 G N 0.872 109.710 108.800 0.063 0.000 2.184 19 G HA2 -0.324 3.335 3.960 -0.502 0.000 0.264 19 G HA3 -0.324 3.335 3.960 -0.502 0.000 0.264 19 G C 0.402 175.343 174.900 0.069 0.000 0.975 19 G CA 0.338 45.476 45.100 0.064 0.000 0.642 19 G HN 0.911 nan 8.290 nan 0.000 0.536 20 A N -0.140 122.721 122.820 0.068 0.000 2.507 20 A HA 0.589 4.608 4.320 -0.502 0.000 0.235 20 A C 0.805 178.441 177.584 0.088 0.000 1.070 20 A CA 0.577 52.655 52.037 0.068 0.000 0.768 20 A CB 0.204 19.238 19.000 0.055 0.000 1.011 20 A HN 0.578 nan 8.150 nan 0.000 0.502 21 R N 0.588 121.149 120.500 0.102 0.000 2.288 21 R HA 0.476 4.515 4.340 -0.502 0.000 0.326 21 R C -1.273 175.075 176.300 0.079 0.000 0.959 21 R CA -0.524 55.675 56.100 0.166 0.000 0.834 21 R CB 1.226 31.664 30.300 0.230 0.000 1.157 21 R HN 0.574 nan 8.270 nan 0.000 0.470 22 L N 4.015 125.240 121.223 0.003 0.000 2.346 22 L HA 0.515 4.554 4.340 -0.502 0.000 0.276 22 L C -1.481 175.307 176.870 -0.136 0.000 1.006 22 L CA -0.960 53.840 54.840 -0.067 0.000 0.817 22 L CB 1.702 43.729 42.059 -0.054 0.000 1.272 22 L HN 0.516 nan 8.230 nan 0.000 0.421 23 L N 4.128 125.251 121.223 -0.167 0.000 2.296 23 L HA 0.554 4.593 4.340 -0.502 0.000 0.286 23 L C -1.131 175.666 176.870 -0.121 0.000 1.023 23 L CA 0.040 54.780 54.840 -0.166 0.000 0.812 23 L CB 1.270 43.180 42.059 -0.248 0.000 1.223 23 L HN 0.672 nan 8.230 nan 0.000 0.421 24 D N 4.042 124.386 120.400 -0.094 0.000 2.412 24 D HA 0.284 4.622 4.640 -0.502 0.000 0.224 24 D C -0.901 175.364 176.300 -0.059 0.000 1.093 24 D CA -0.130 53.828 54.000 -0.070 0.000 0.850 24 D CB 1.263 42.026 40.800 -0.063 0.000 1.046 24 D HN 0.337 nan 8.370 nan 0.000 0.507 25 V N 3.486 123.367 119.914 -0.055 0.000 2.455 25 V HA 0.453 4.272 4.120 -0.502 0.000 0.273 25 V C 1.451 177.516 176.094 -0.047 0.000 1.045 25 V CA 0.017 62.293 62.300 -0.041 0.000 0.976 25 V CB 0.843 32.640 31.823 -0.043 0.000 0.993 25 V HN 0.864 nan 8.190 nan 0.000 0.475 26 G N 3.765 112.540 108.800 -0.043 0.000 2.295 26 G HA2 -0.254 3.405 3.960 -0.502 0.000 0.287 26 G HA3 -0.254 3.405 3.960 -0.502 0.000 0.287 26 G C 0.338 175.194 174.900 -0.073 0.000 1.055 26 G CA 0.416 45.483 45.100 -0.055 0.000 0.922 26 G HN 0.972 nan 8.290 nan 0.000 0.503 27 S N -0.459 115.194 115.700 -0.078 0.000 2.593 27 S HA 0.177 4.345 4.470 -0.502 0.000 0.300 27 S C 0.724 175.240 174.600 -0.139 0.000 1.267 27 S CA 0.436 58.580 58.200 -0.093 0.000 1.065 27 S CB 0.477 63.619 63.200 -0.097 0.000 0.807 27 S HN 0.533 nan 8.310 nan 0.000 0.499 28 D N 3.583 123.918 120.400 -0.108 0.000 2.416 28 D HA 0.107 4.446 4.640 -0.502 0.000 0.240 28 D C 0.475 176.607 176.300 -0.280 0.000 1.250 28 D CA 0.206 54.142 54.000 -0.107 0.000 0.967 28 D CB -0.831 39.993 40.800 0.039 0.000 1.059 28 D HN 0.790 nan 8.370 nan 0.000 0.512 29 H N 2.452 121.254 119.070 -0.447 0.000 3.010 29 H HA -0.256 3.998 4.556 -0.502 0.000 0.272 29 H C 1.191 176.149 175.328 -0.616 0.000 1.151 29 H CA 0.970 56.620 56.048 -0.664 0.000 1.159 29 H CB -1.620 27.409 29.762 -1.221 0.000 1.295 29 H HN 0.580 nan 8.280 nan 0.000 0.344 30 A N -2.080 120.563 122.820 -0.295 0.000 2.829 30 A HA -0.382 3.637 4.320 -0.502 0.000 0.267 30 A C 1.408 178.946 177.584 -0.077 0.000 1.370 30 A CA 1.742 53.679 52.037 -0.165 0.000 0.900 30 A CB -2.312 16.604 19.000 -0.139 0.000 1.044 30 A HN 0.585 nan 8.150 nan 0.000 0.691 31 Y N -1.304 118.987 120.300 -0.015 0.000 2.097 31 Y HA -0.098 4.150 4.550 -0.502 0.000 0.282 31 Y C 2.319 178.213 175.900 -0.009 0.000 1.152 31 Y CA 1.794 59.870 58.100 -0.039 0.000 1.136 31 Y CB -0.924 37.517 38.460 -0.031 0.000 0.975 31 Y HN 0.583 nan 8.280 nan 0.000 0.498 32 L N 0.805 122.130 121.223 0.171 0.000 1.994 32 L HA -0.086 3.952 4.340 -0.502 0.000 0.208 32 L C -0.746 176.198 176.870 0.123 0.000 1.071 32 L CA 2.031 56.954 54.840 0.138 0.000 0.745 32 L CB -1.883 40.222 42.059 0.078 0.000 0.892 32 L HN 0.010 nan 8.230 nan 0.000 0.431 33 P HA -0.146 nan 4.420 nan 0.000 0.216 33 P C 2.102 179.395 177.300 -0.013 0.000 1.150 33 P CA 1.724 64.818 63.100 -0.009 0.000 0.837 33 P CB -0.068 31.589 31.700 -0.072 0.000 0.786 34 I N -2.034 118.529 120.570 -0.012 0.000 2.226 34 I HA -0.249 3.620 4.170 -0.502 0.000 0.245 34 I C 2.267 178.370 176.117 -0.024 0.000 1.100 34 I CA 1.259 62.522 61.300 -0.063 0.000 1.374 34 I CB -0.609 37.271 38.000 -0.200 0.000 1.057 34 I HN -0.137 nan 8.210 nan 0.000 0.413 35 F N 1.579 121.488 119.950 -0.069 0.000 2.095 35 F HA -0.238 3.987 4.527 -0.503 0.000 0.298 35 F C 2.170 177.935 175.800 -0.058 0.000 1.104 35 F CA 1.774 59.741 58.000 -0.054 0.000 1.232 35 F CB -0.375 38.615 39.000 -0.017 0.000 0.987 35 F HN -0.112 nan 8.300 nan 0.000 0.475 36 L N -0.589 120.574 121.223 -0.100 0.000 2.093 36 L HA -0.208 3.831 4.340 -0.502 0.000 0.208 36 L C 2.431 179.171 176.870 -0.217 0.000 1.085 36 L CA 0.470 55.222 54.840 -0.147 0.000 0.755 36 L CB -0.648 41.452 42.059 0.069 0.000 0.904 36 L HN 0.220 nan 8.230 nan 0.000 0.435 37 L N -0.142 120.989 121.223 -0.153 0.000 2.131 37 L HA -0.074 3.965 4.340 -0.502 0.000 0.206 37 L C 1.788 178.551 176.870 -0.178 0.000 1.087 37 L CA 1.033 55.797 54.840 -0.128 0.000 0.767 37 L CB -0.984 41.031 42.059 -0.073 0.000 0.917 37 L HN 0.490 nan 8.230 nan 0.000 0.441 41 Y N 0.572 120.801 120.300 -0.119 0.000 2.516 41 Y HA 0.335 4.583 4.550 -0.503 0.000 0.291 41 Y C 1.584 177.460 175.900 -0.040 0.000 1.131 41 Y CA -1.095 56.955 58.100 -0.083 0.000 1.281 41 Y CB -0.345 38.048 38.460 -0.112 0.000 1.013 41 Y HN 0.216 nan 8.280 nan 0.000 0.554 42 C N -0.564 118.798 119.300 0.104 0.000 2.848 42 C HA 0.306 4.465 4.460 -0.502 0.000 0.317 42 C C 1.165 176.195 174.990 0.067 0.000 1.260 42 C CA -0.910 58.155 59.018 0.078 0.000 1.656 42 C CB 1.797 29.572 27.740 0.057 0.000 2.174 42 C HN 0.208 nan 8.230 nan 0.000 0.479 43 D N -0.366 120.091 120.400 0.095 0.000 2.301 43 D HA 0.228 4.567 4.640 -0.502 0.000 0.206 43 D C -0.319 176.105 176.300 0.207 0.000 0.979 43 D CA 1.195 55.266 54.000 0.119 0.000 0.874 43 D CB 0.293 41.160 40.800 0.112 0.000 0.968 43 D HN 0.439 nan 8.370 nan 0.000 0.510 44 F N -0.433 119.523 119.950 0.011 0.000 2.708 44 F HA 0.533 4.756 4.527 -0.506 0.000 0.309 44 F C -2.034 173.772 175.800 0.010 0.000 1.120 44 F CA -1.055 56.952 58.000 0.011 0.000 0.978 44 F CB 0.815 39.825 39.000 0.017 0.000 1.283 44 F HN -0.166 nan 8.300 nan 0.000 0.439 45 A N 4.922 127.199 122.820 -0.906 0.000 2.572 45 A HA 0.869 4.888 4.320 -0.502 0.000 0.295 45 A C -1.948 175.103 177.584 -0.888 0.000 1.072 45 A CA -0.669 50.941 52.037 -0.710 0.000 0.691 45 A CB 1.574 20.392 19.000 -0.303 0.000 1.291 45 A HN 0.708 nan 8.150 nan 0.000 0.404 46 I N 1.029 121.307 120.570 -0.487 0.000 2.465 46 I HA 0.577 4.446 4.170 -0.502 0.000 0.291 46 I C 0.401 176.433 176.117 -0.143 0.000 1.014 46 I CA -0.564 60.583 61.300 -0.256 0.000 1.093 46 I CB 2.164 40.114 38.000 -0.083 0.000 1.267 46 I HN 0.733 nan 8.210 nan 0.000 0.431 47 A N 4.801 127.563 122.820 -0.097 0.000 2.253 47 A HA 0.709 4.728 4.320 -0.502 0.000 0.316 47 A C 0.240 177.816 177.584 -0.012 0.000 1.327 47 A CA -0.451 51.546 52.037 -0.066 0.000 0.917 47 A CB 0.262 19.212 19.000 -0.084 0.000 1.162 47 A HN 0.845 nan 8.150 nan 0.000 0.535 48 G N 2.246 111.041 108.800 -0.007 0.000 2.322 48 G HA2 0.559 4.217 3.960 -0.502 0.000 0.309 48 G HA3 0.559 4.217 3.960 -0.502 0.000 0.309 48 G C -0.553 174.355 174.900 0.015 0.000 1.121 48 G CA -0.272 44.843 45.100 0.025 0.000 0.886 48 G HN 0.622 nan 8.290 nan 0.000 0.447 49 E N 1.751 121.978 120.200 0.045 0.000 2.312 49 E HA 0.281 4.330 4.350 -0.502 0.000 0.267 49 E C 0.120 176.725 176.600 0.009 0.000 0.894 49 E CA -0.966 55.453 56.400 0.031 0.000 0.773 49 E CB 2.286 32.042 29.700 0.093 0.000 1.241 49 E HN 0.188 nan 8.360 nan 0.000 0.432 50 V N 1.038 120.945 119.914 -0.012 0.000 3.263 50 V HA 0.077 3.896 4.120 -0.502 0.000 0.248 50 V C 0.376 176.450 176.094 -0.034 0.000 1.145 50 V CA 0.682 62.966 62.300 -0.027 0.000 1.107 50 V CB 0.916 32.722 31.823 -0.029 0.000 0.797 50 V HN 0.492 nan 8.190 nan 0.000 0.467 51 V N -2.474 117.428 119.914 -0.020 0.000 3.160 51 V HA 0.575 4.394 4.120 -0.502 0.000 0.310 51 V C 0.891 176.996 176.094 0.019 0.000 1.181 51 V CA -0.071 62.218 62.300 -0.018 0.000 1.047 51 V CB 1.374 33.186 31.823 -0.017 0.000 1.068 51 V HN 0.151 nan 8.190 nan 0.000 0.441 52 N N 1.694 120.406 118.700 0.021 0.000 2.084 52 N HA -0.028 4.411 4.740 -0.502 0.000 0.190 52 N C 1.717 177.292 175.510 0.109 0.000 1.030 52 N CA 2.543 55.643 53.050 0.083 0.000 0.849 52 N CB -0.554 37.965 38.487 0.053 0.000 1.012 52 N HN 1.039 nan 8.380 nan 0.000 0.423 53 G N 0.640 109.466 108.800 0.044 0.000 2.586 53 G HA2 -0.222 3.437 3.960 -0.502 0.000 0.218 53 G HA3 -0.222 3.437 3.960 -0.502 0.000 0.218 53 G C -0.675 174.216 174.900 -0.015 0.000 1.216 53 G CA 1.033 46.142 45.100 0.016 0.000 0.786 53 G HN 0.385 nan 8.290 nan 0.000 0.583 54 P HA -0.129 nan 4.420 nan 0.000 0.216 54 P C 1.479 178.734 177.300 -0.074 0.000 1.150 54 P CA 1.073 64.096 63.100 -0.128 0.000 0.837 54 P CB -0.149 31.479 31.700 -0.121 0.000 0.786 55 Y N 1.060 121.303 120.300 -0.095 0.000 2.128 55 Y HA -0.246 4.003 4.550 -0.503 0.000 0.284 55 Y C 2.276 178.142 175.900 -0.057 0.000 1.154 55 Y CA 1.759 59.817 58.100 -0.070 0.000 1.149 55 Y CB -0.905 37.527 38.460 -0.047 0.000 0.976 55 Y HN -0.108 nan 8.280 nan 0.000 0.505 56 Q N -0.314 119.409 119.800 -0.128 0.000 2.084 56 Q HA -0.185 3.854 4.340 -0.502 0.000 0.202 56 Q C 2.624 178.518 176.000 -0.175 0.000 0.978 56 Q CA 1.557 57.243 55.803 -0.195 0.000 0.844 56 Q CB -0.857 27.864 28.738 -0.030 0.000 0.898 56 Q HN 0.510 nan 8.270 nan 0.000 0.426 57 S N 0.537 116.165 115.700 -0.121 0.000 2.356 57 S HA -0.138 4.031 4.470 -0.502 0.000 0.223 57 S C 2.009 176.541 174.600 -0.113 0.000 1.032 57 S CA 1.321 59.475 58.200 -0.077 0.000 1.005 57 S CB -0.131 63.039 63.200 -0.051 0.000 0.867 57 S HN 0.425 nan 8.310 nan 0.000 0.449 58 A N 1.561 124.268 122.820 -0.188 0.000 1.902 58 A HA 0.025 4.044 4.320 -0.502 0.000 0.217 58 A C 2.294 179.769 177.584 -0.181 0.000 1.181 58 A CA 1.475 53.400 52.037 -0.186 0.000 0.623 58 A CB -0.946 17.940 19.000 -0.191 0.000 0.818 58 A HN 0.575 nan 8.150 nan 0.000 0.443 59 L N -0.628 120.424 121.223 -0.285 0.000 1.990 59 L HA -0.284 3.754 4.340 -0.502 0.000 0.213 59 L C 3.284 180.072 176.870 -0.137 0.000 1.072 59 L CA 2.304 56.982 54.840 -0.269 0.000 0.755 59 L CB -0.571 41.224 42.059 -0.439 0.000 0.889 59 L HN 0.565 nan 8.230 nan 0.000 0.432 60 K N -0.342 119.993 120.400 -0.109 0.000 2.057 60 K HA -0.209 3.809 4.320 -0.502 0.000 0.207 60 K C 1.691 178.298 176.600 0.011 0.000 1.049 60 K CA 1.884 58.147 56.287 -0.040 0.000 0.931 60 K CB -1.059 31.428 32.500 -0.022 0.000 0.714 60 K HN 0.388 nan 8.250 nan 0.000 0.440 61 N N 0.558 119.270 118.700 0.021 0.000 2.084 61 N HA -0.095 4.344 4.740 -0.502 0.000 0.190 61 N C 1.913 177.499 175.510 0.126 0.000 1.030 61 N CA 1.552 54.666 53.050 0.108 0.000 0.849 61 N CB -0.515 38.013 38.487 0.068 0.000 1.012 61 N HN 0.208 nan 8.380 nan 0.000 0.423 62 V N 0.540 120.469 119.914 0.024 0.000 2.332 62 V HA -0.204 3.615 4.120 -0.502 0.000 0.248 62 V C 2.520 178.649 176.094 0.059 0.000 1.055 62 V CA 1.868 64.182 62.300 0.022 0.000 1.038 62 V CB -0.711 31.093 31.823 -0.031 0.000 0.651 62 V HN 0.361 nan 8.190 nan 0.000 0.450 63 S N -0.518 115.202 115.700 0.032 0.000 2.355 63 S HA -0.247 3.921 4.470 -0.502 0.000 0.222 63 S C 2.049 176.671 174.600 0.037 0.000 1.031 63 S CA 1.943 60.158 58.200 0.024 0.000 0.993 63 S CB -0.230 62.970 63.200 0.001 0.000 0.859 63 S HN 0.648 nan 8.310 nan 0.000 0.453 64 E N 0.457 120.687 120.200 0.049 0.000 2.110 64 E HA -0.130 3.919 4.350 -0.502 0.000 0.193 64 E C 1.688 178.263 176.600 -0.042 0.000 0.988 64 E CA 1.423 57.826 56.400 0.006 0.000 0.804 64 E CB -0.256 29.452 29.700 0.013 0.000 0.745 64 E HN 0.661 nan 8.360 nan 0.000 0.458 65 H N -1.349 117.724 119.070 0.005 0.000 2.547 65 H HA 0.145 4.401 4.556 -0.501 0.000 0.266 65 H C 0.766 176.091 175.328 -0.005 0.000 0.988 65 H CA 0.708 56.759 56.048 0.005 0.000 1.147 65 H CB 0.343 30.115 29.762 0.017 0.000 1.365 65 H HN 0.323 nan 8.280 nan 0.000 0.589 66 G N 1.336 110.182 108.800 0.076 0.000 2.272 66 G HA2 -0.245 3.414 3.960 -0.502 0.000 0.280 66 G HA3 -0.245 3.414 3.960 -0.502 0.000 0.280 66 G C 0.511 175.437 174.900 0.043 0.000 1.067 66 G CA 0.256 45.379 45.100 0.039 0.000 0.902 66 G HN 0.430 nan 8.290 nan 0.000 0.500 67 L N 0.328 121.581 121.223 0.050 0.000 3.122 67 L HA 0.173 4.211 4.340 -0.502 0.000 0.274 67 L C 2.503 179.390 176.870 0.028 0.000 1.222 67 L CA 0.662 55.522 54.840 0.033 0.000 1.028 67 L CB 0.224 42.297 42.059 0.024 0.000 1.386 67 L HN 0.423 nan 8.230 nan 0.000 0.578 68 T N -3.321 111.251 114.554 0.030 0.000 2.803 68 T HA -0.207 3.841 4.350 -0.502 0.000 0.269 68 T C 2.026 176.759 174.700 0.055 0.000 1.052 68 T CA 1.691 63.810 62.100 0.032 0.000 1.136 68 T CB -0.269 68.615 68.868 0.026 0.000 0.864 68 T HN 0.405 nan 8.240 nan 0.000 0.467 69 S N 1.149 116.883 115.700 0.057 0.000 2.453 69 S HA 0.081 4.250 4.470 -0.502 0.000 0.231 69 S C 1.827 176.503 174.600 0.126 0.000 1.005 69 S CA 0.338 58.585 58.200 0.078 0.000 0.949 69 S CB -0.283 62.950 63.200 0.054 0.000 0.774 69 S HN 0.671 nan 8.310 nan 0.000 0.510 70 K N 0.005 120.471 120.400 0.109 0.000 2.380 70 K HA 0.448 4.467 4.320 -0.502 0.000 0.198 70 K C -0.390 176.247 176.600 0.063 0.000 1.070 70 K CA 0.143 56.519 56.287 0.149 0.000 1.040 70 K CB 0.666 33.214 32.500 0.081 0.000 0.903 70 K HN 0.382 nan 8.250 nan 0.000 0.549 71 I N 1.805 122.373 120.570 -0.002 0.000 2.468 71 I HA 0.189 4.058 4.170 -0.502 0.000 0.285 71 I C -1.252 174.821 176.117 -0.072 0.000 1.039 71 I CA -0.946 60.270 61.300 -0.139 0.000 1.074 71 I CB 1.861 39.789 38.000 -0.120 0.000 1.228 71 I HN -0.124 nan 8.210 nan 0.000 0.436 72 D N 5.609 125.938 120.400 -0.118 0.000 2.256 72 D HA 0.404 4.743 4.640 -0.502 0.000 0.250 72 D C -0.459 175.836 176.300 -0.008 0.000 1.093 72 D CA -0.028 53.984 54.000 0.019 0.000 0.882 72 D CB 2.451 43.337 40.800 0.143 0.000 1.185 72 D HN 0.038 nan 8.370 nan 0.000 0.437 73 V N 3.730 123.670 119.914 0.044 0.000 2.448 73 V HA 0.484 4.303 4.120 -0.502 0.000 0.295 73 V C 0.176 176.416 176.094 0.242 0.000 1.025 73 V CA -0.711 61.627 62.300 0.063 0.000 0.859 73 V CB 1.489 33.271 31.823 -0.068 0.000 0.988 73 V HN 0.348 nan 8.190 nan 0.000 0.431 74 R N 3.900 124.542 120.500 0.236 0.000 2.686 74 R HA 0.598 4.637 4.340 -0.502 0.000 0.283 74 R C -1.248 175.114 176.300 0.103 0.000 0.978 74 R CA -0.841 55.373 56.100 0.190 0.000 0.897 74 R CB 2.775 33.141 30.300 0.109 0.000 1.192 74 R HN 0.583 nan 8.270 nan 0.000 0.457 75 L N 2.665 123.797 121.223 -0.150 0.000 2.272 75 L HA 0.650 4.689 4.340 -0.502 0.000 0.284 75 L C -1.107 175.683 176.870 -0.133 0.000 1.045 75 L CA -0.089 54.599 54.840 -0.253 0.000 0.842 75 L CB 0.774 42.465 42.059 -0.613 0.000 1.224 75 L HN 0.870 nan 8.230 nan 0.000 0.430 76 A N 2.298 125.083 122.820 -0.059 0.000 2.589 76 A HA 0.548 4.566 4.320 -0.502 0.000 0.296 76 A C -0.488 177.085 177.584 -0.017 0.000 1.062 76 A CA -0.197 51.820 52.037 -0.034 0.000 0.686 76 A CB 0.874 19.871 19.000 -0.005 0.000 1.282 76 A HN 0.669 nan 8.150 nan 0.000 0.404 77 N N 0.682 119.371 118.700 -0.018 0.000 2.416 77 N HA 0.546 4.984 4.740 -0.502 0.000 0.265 77 N C 1.434 176.944 175.510 0.000 0.000 1.195 77 N CA 0.983 54.024 53.050 -0.014 0.000 0.943 77 N CB 0.153 38.629 38.487 -0.018 0.000 1.115 77 N HN 2.551 nan 8.380 nan 0.000 0.481 78 G N 0.548 109.347 108.800 -0.000 0.000 2.672 78 G HA2 -0.316 3.343 3.960 -0.502 0.000 0.324 78 G HA3 -0.316 3.343 3.960 -0.502 0.000 0.324 78 G C 1.118 176.052 174.900 0.058 0.000 1.286 78 G CA 0.914 46.020 45.100 0.010 0.000 1.004 78 G HN 1.074 nan 8.290 nan 0.000 0.548 79 L N 2.232 123.506 121.223 0.084 0.000 2.622 79 L HA 0.076 4.115 4.340 -0.502 0.000 0.233 79 L C 2.945 179.911 176.870 0.160 0.000 1.156 79 L CA 1.429 56.390 54.840 0.202 0.000 0.866 79 L CB -0.452 41.753 42.059 0.244 0.000 0.980 79 L HN 0.650 nan 8.230 nan 0.000 0.448 80 S N -0.075 115.659 115.700 0.057 0.000 2.603 80 S HA -0.024 4.145 4.470 -0.502 0.000 0.229 80 S C 1.937 176.560 174.600 0.038 0.000 0.972 80 S CA 0.534 58.732 58.200 -0.002 0.000 0.935 80 S CB -0.085 63.106 63.200 -0.015 0.000 0.769 80 S HN 0.356 nan 8.310 nan 0.000 0.536 81 A N 0.872 123.764 122.820 0.120 0.000 2.216 81 A HA 0.382 4.401 4.320 -0.502 0.000 0.214 81 A C 0.580 178.317 177.584 0.256 0.000 1.160 81 A CA 0.164 52.289 52.037 0.146 0.000 0.725 81 A CB -0.721 18.356 19.000 0.129 0.000 0.784 81 A HN 0.864 nan 8.150 nan 0.000 0.472 82 F N -2.863 117.117 119.950 0.050 0.000 2.640 82 F HA 0.852 5.066 4.527 -0.523 0.000 0.324 82 F C -0.611 175.231 175.800 0.071 0.000 1.077 82 F CA -1.201 56.845 58.000 0.076 0.000 0.965 82 F CB 1.170 40.227 39.000 0.094 0.000 1.351 82 F HN -0.056 nan 8.300 nan 0.000 0.487 83 E N 0.507 120.680 120.200 -0.046 0.000 2.392 83 E HA 0.114 4.163 4.350 -0.502 0.000 0.269 83 E C 0.035 176.627 176.600 -0.013 0.000 0.924 83 E CA -0.721 55.590 56.400 -0.149 0.000 0.784 83 E CB 2.450 32.133 29.700 -0.028 0.000 1.292 83 E HN 0.896 nan 8.360 nan 0.000 0.447 84 E N 1.226 121.405 120.200 -0.036 0.000 2.086 84 E HA -0.290 3.759 4.350 -0.502 0.000 0.200 84 E C 1.587 178.223 176.600 0.059 0.000 1.012 84 E CA 1.772 58.196 56.400 0.040 0.000 0.812 84 E CB -0.052 29.651 29.700 0.005 0.000 0.743 84 E HN 0.572 nan 8.360 nan 0.000 0.453 85 A N 0.804 123.643 122.820 0.032 0.000 2.125 85 A HA -0.182 3.837 4.320 -0.502 0.000 0.219 85 A C 1.597 179.191 177.584 0.016 0.000 1.156 85 A CA 1.594 53.639 52.037 0.013 0.000 0.671 85 A CB -0.246 18.753 19.000 -0.001 0.000 0.794 85 A HN 0.293 nan 8.150 nan 0.000 0.459 86 D N -0.719 119.738 120.400 0.094 0.000 2.277 86 D HA -0.080 4.259 4.640 -0.502 0.000 0.208 86 D C 0.469 176.838 176.300 0.114 0.000 0.962 86 D CA 0.730 54.804 54.000 0.124 0.000 0.865 86 D CB -0.256 40.749 40.800 0.343 0.000 0.939 86 D HN 0.418 nan 8.370 nan 0.000 0.510 87 N N 0.570 119.352 118.700 0.136 0.000 2.725 87 N HA -0.174 4.264 4.740 -0.502 0.000 0.251 87 N C -0.876 174.723 175.510 0.148 0.000 1.031 87 N CA 0.112 53.229 53.050 0.111 0.000 0.720 87 N CB -1.142 37.364 38.487 0.033 0.000 0.930 87 N HN 0.087 nan 8.380 nan 0.000 0.543 88 I N 1.169 121.856 120.570 0.194 0.000 2.496 88 I HA 0.056 3.924 4.170 -0.502 0.000 0.285 88 I C 1.430 177.582 176.117 0.059 0.000 1.080 88 I CA 0.247 61.592 61.300 0.075 0.000 1.404 88 I CB 0.989 38.870 38.000 -0.199 0.000 1.403 88 I HN 0.343 nan 8.210 nan 0.000 0.539 89 D N 1.875 122.304 120.400 0.048 0.000 2.479 89 D HA 0.060 4.399 4.640 -0.502 0.000 0.216 89 D C -0.005 176.319 176.300 0.040 0.000 1.110 89 D CA 0.054 54.096 54.000 0.071 0.000 0.841 89 D CB 0.492 41.342 40.800 0.083 0.000 1.040 89 D HN 0.386 nan 8.370 nan 0.000 0.505 90 T N 0.374 114.920 114.554 -0.014 0.000 2.916 90 T HA 0.561 4.610 4.350 -0.502 0.000 0.298 90 T C -0.715 173.927 174.700 -0.097 0.000 1.031 90 T CA -0.562 61.521 62.100 -0.028 0.000 0.993 90 T CB 1.995 70.863 68.868 0.001 0.000 1.045 90 T HN 0.010 nan 8.240 nan 0.000 0.454 91 I N 2.922 123.434 120.570 -0.097 0.000 2.498 91 I HA 0.467 4.336 4.170 -0.502 0.000 0.290 91 I C 0.159 176.223 176.117 -0.088 0.000 1.032 91 I CA -0.844 60.379 61.300 -0.128 0.000 1.073 91 I CB 2.288 40.195 38.000 -0.156 0.000 1.251 91 I HN 0.697 nan 8.210 nan 0.000 0.426 92 T N 4.404 118.911 114.554 -0.078 0.000 2.823 92 T HA 0.794 4.842 4.350 -0.502 0.000 0.279 92 T C -0.562 174.098 174.700 -0.067 0.000 0.998 92 T CA -0.644 61.421 62.100 -0.058 0.000 0.994 92 T CB 1.684 70.533 68.868 -0.032 0.000 0.960 92 T HN 0.359 nan 8.240 nan 0.000 0.448 93 I N 2.183 122.712 120.570 -0.068 0.000 2.500 93 I HA 0.479 4.348 4.170 -0.502 0.000 0.286 93 I C -0.591 175.492 176.117 -0.057 0.000 1.063 93 I CA -0.733 60.526 61.300 -0.070 0.000 1.062 93 I CB 1.561 39.506 38.000 -0.092 0.000 1.223 93 I HN 0.724 nan 8.210 nan 0.000 0.435 94 C N 3.571 122.842 119.300 -0.048 0.000 2.848 94 C HA 0.967 5.126 4.460 -0.502 0.000 0.317 94 C C 0.819 175.787 174.990 -0.037 0.000 1.260 94 C CA -0.378 58.616 59.018 -0.041 0.000 1.656 94 C CB 1.149 28.861 27.740 -0.046 0.000 2.174 94 C HN 1.125 nan 8.230 nan 0.000 0.479 98 G N -0.339 108.450 108.800 -0.019 0.000 2.432 98 G HA2 0.144 3.803 3.960 -0.502 0.000 0.219 98 G HA3 0.144 3.803 3.960 -0.502 0.000 0.219 98 G C 1.867 176.738 174.900 -0.048 0.000 1.135 98 G CA 2.365 47.449 45.100 -0.026 0.000 0.767 98 G HN 1.252 nan 8.290 nan 0.000 0.550 99 R N 0.153 120.630 120.500 -0.038 0.000 2.075 99 R HA 0.197 4.235 4.340 -0.502 0.000 0.232 99 R C 2.425 178.672 176.300 -0.088 0.000 1.126 99 R CA 1.591 57.662 56.100 -0.048 0.000 0.963 99 R CB -1.121 29.164 30.300 -0.024 0.000 0.858 99 R HN 0.433 nan 8.270 nan 0.000 0.435 100 L N 0.584 121.761 121.223 -0.078 0.000 2.056 100 L HA 0.037 4.076 4.340 -0.502 0.000 0.207 100 L C 2.400 179.188 176.870 -0.137 0.000 1.078 100 L CA 1.651 56.436 54.840 -0.091 0.000 0.749 100 L CB -0.339 41.681 42.059 -0.064 0.000 0.901 100 L HN 0.443 nan 8.230 nan 0.000 0.433 101 I N -0.291 120.194 120.570 -0.142 0.000 2.163 101 I HA -0.325 3.544 4.170 -0.502 0.000 0.243 101 I C 2.594 178.509 176.117 -0.336 0.000 1.085 101 I CA 1.292 62.475 61.300 -0.194 0.000 1.347 101 I CB -0.710 37.198 38.000 -0.154 0.000 1.044 101 I HN 0.376 nan 8.210 nan 0.000 0.408 102 A N 0.432 123.034 122.820 -0.362 0.000 1.933 102 A HA -0.248 3.771 4.320 -0.502 0.000 0.218 102 A C 1.934 179.074 177.584 -0.740 0.000 1.175 102 A CA 2.122 53.753 52.037 -0.677 0.000 0.628 102 A CB -0.587 18.174 19.000 -0.398 0.000 0.814 102 A HN 0.351 nan 8.150 nan 0.000 0.444 103 D N 0.003 120.176 120.400 -0.377 0.000 2.117 103 D HA -0.108 4.231 4.640 -0.502 0.000 0.197 103 D C 1.829 177.989 176.300 -0.233 0.000 0.987 103 D CA 1.135 54.985 54.000 -0.250 0.000 0.829 103 D CB -0.335 40.385 40.800 -0.133 0.000 0.961 103 D HN 0.533 nan 8.370 nan 0.000 0.460 104 I N 0.398 120.829 120.570 -0.231 0.000 2.226 104 I HA -0.229 3.640 4.170 -0.502 0.000 0.245 104 I C 2.363 178.355 176.117 -0.209 0.000 1.100 104 I CA 0.653 61.850 61.300 -0.173 0.000 1.374 104 I CB -0.122 37.792 38.000 -0.144 0.000 1.057 104 I HN -0.011 nan 8.210 nan 0.000 0.413 105 L N 0.243 121.231 121.223 -0.392 0.000 2.027 105 L HA -0.228 3.810 4.340 -0.502 0.000 0.206 105 L C 2.316 179.019 176.870 -0.277 0.000 1.074 105 L CA 1.637 56.200 54.840 -0.461 0.000 0.745 105 L CB -0.684 40.801 42.059 -0.955 0.000 0.898 105 L HN 0.303 nan 8.230 nan 0.000 0.433 106 N N 0.343 118.816 118.700 -0.379 0.000 2.120 106 N HA -0.233 4.205 4.740 -0.502 0.000 0.188 106 N C 1.681 177.259 175.510 0.114 0.000 1.024 106 N CA 1.278 54.395 53.050 0.113 0.000 0.852 106 N CB -0.099 38.483 38.487 0.158 0.000 1.003 106 N HN 0.122 nan 8.380 nan 0.000 0.424 107 N N 0.132 118.839 118.700 0.011 0.000 2.272 107 N HA -0.120 4.319 4.740 -0.502 0.000 0.185 107 N C -0.385 175.154 175.510 0.048 0.000 1.014 107 N CA 1.162 54.228 53.050 0.026 0.000 0.870 107 N CB 0.011 38.492 38.487 -0.009 0.000 0.975 107 N HN 0.240 nan 8.380 nan 0.000 0.433 108 D N -0.606 119.829 120.400 0.059 0.000 2.804 108 D HA 0.099 4.437 4.640 -0.502 0.000 0.308 108 D C 1.160 177.548 176.300 0.146 0.000 1.371 108 D CA -0.212 53.839 54.000 0.084 0.000 0.823 108 D CB 0.096 40.938 40.800 0.069 0.000 1.126 108 D HN 0.274 nan 8.370 nan 0.000 0.467 109 I N 0.541 121.230 120.570 0.199 0.000 2.248 109 I HA -0.290 3.579 4.170 -0.502 0.000 0.248 109 I C 1.368 177.639 176.117 0.257 0.000 1.107 109 I CA 1.557 63.041 61.300 0.306 0.000 1.373 109 I CB 0.423 38.657 38.000 0.390 0.000 1.055 109 I HN -0.152 nan 8.210 nan 0.000 0.418 110 D N 1.093 121.596 120.400 0.171 0.000 2.182 110 D HA -0.198 4.141 4.640 -0.502 0.000 0.201 110 D C 2.010 178.396 176.300 0.142 0.000 0.986 110 D CA 1.155 55.232 54.000 0.129 0.000 0.847 110 D CB -0.205 40.643 40.800 0.080 0.000 0.942 110 D HN 0.444 nan 8.370 nan 0.000 0.467 111 K N 0.108 120.601 120.400 0.155 0.000 2.442 111 K HA 0.009 4.027 4.320 -0.502 0.000 0.198 111 K C 1.774 178.593 176.600 0.364 0.000 1.042 111 K CA 0.280 56.678 56.287 0.186 0.000 0.958 111 K CB 0.103 32.664 32.500 0.102 0.000 0.766 111 K HN 0.240 nan 8.250 nan 0.000 0.474 112 L N 0.537 121.970 121.223 0.350 0.000 2.558 112 L HA -0.075 3.964 4.340 -0.502 0.000 0.225 112 L C 2.951 180.084 176.870 0.439 0.000 1.128 112 L CA 0.427 55.521 54.840 0.423 0.000 0.868 112 L CB -0.699 41.655 42.059 0.491 0.000 1.006 112 L HN 0.214 nan 8.230 nan 0.000 0.454 113 Q N -0.179 119.760 119.800 0.233 0.000 2.152 113 Q HA -0.240 3.799 4.340 -0.502 0.000 0.206 113 Q C 1.772 177.623 176.000 -0.248 0.000 0.985 113 Q CA 1.932 57.701 55.803 -0.057 0.000 0.863 113 Q CB -0.878 27.725 28.738 -0.226 0.000 0.904 113 Q HN 0.592 nan 8.270 nan 0.000 0.422 114 H N -1.512 117.671 119.070 0.189 0.000 2.549 114 H HA 0.353 4.875 4.556 -0.057 0.000 0.279 114 H C -0.251 175.202 175.328 0.209 0.000 1.018 114 H CA -0.041 56.099 56.048 0.154 0.000 1.175 114 H CB 0.307 30.152 29.762 0.137 0.000 1.485 114 H HN 0.312 nan 8.280 nan 0.000 0.543 115 V N 1.804 121.940 119.914 0.371 0.000 2.461 115 V HA 0.198 4.017 4.120 -0.502 0.000 0.275 115 V C 1.306 177.610 176.094 0.351 0.000 1.047 115 V CA 0.333 62.809 62.300 0.294 0.000 0.955 115 V CB 1.258 33.209 31.823 0.214 0.000 0.988 115 V HN 0.450 nan 8.190 nan 0.000 0.471 116 K N 3.246 123.787 120.400 0.235 0.000 2.166 116 K HA 0.190 4.208 4.320 -0.502 0.000 0.201 116 K C 0.878 177.585 176.600 0.177 0.000 1.052 116 K CA 1.206 57.633 56.287 0.233 0.000 0.969 116 K CB 0.019 32.612 32.500 0.156 0.000 0.761 116 K HN 0.693 nan 8.250 nan 0.000 0.459 117 T N 0.458 115.076 114.554 0.107 0.000 2.916 117 T HA 0.661 4.710 4.350 -0.502 0.000 0.298 117 T C -1.330 173.374 174.700 0.007 0.000 1.031 117 T CA -0.551 61.581 62.100 0.054 0.000 0.993 117 T CB 1.497 70.391 68.868 0.045 0.000 1.045 117 T HN 0.132 nan 8.240 nan 0.000 0.454 118 L N 2.331 123.536 121.223 -0.030 0.000 2.365 118 L HA 0.745 4.784 4.340 -0.502 0.000 0.273 118 L C -0.623 176.203 176.870 -0.074 0.000 1.000 118 L CA -0.877 53.920 54.840 -0.072 0.000 0.819 118 L CB 2.061 44.039 42.059 -0.136 0.000 1.284 118 L HN 0.415 nan 8.230 nan 0.000 0.418 119 V N 4.283 124.159 119.914 -0.063 0.000 2.409 119 V HA 0.544 4.363 4.120 -0.502 0.000 0.291 119 V C -0.332 175.725 176.094 -0.061 0.000 1.020 119 V CA -0.492 61.771 62.300 -0.061 0.000 0.848 119 V CB 1.536 33.355 31.823 -0.005 0.000 0.990 119 V HN 0.494 nan 8.190 nan 0.000 0.430 120 L N 4.578 125.760 121.223 -0.068 0.000 2.381 120 L HA 0.611 4.650 4.340 -0.502 0.000 0.274 120 L C -0.333 176.518 176.870 -0.031 0.000 0.988 120 L CA -0.386 54.418 54.840 -0.061 0.000 0.824 120 L CB 2.092 44.104 42.059 -0.077 0.000 1.263 120 L HN 0.526 nan 8.230 nan 0.000 0.410 121 Q N 5.688 125.476 119.800 -0.019 0.000 2.607 121 Q HA 0.363 4.402 4.340 -0.502 0.000 0.247 121 Q C -2.667 173.347 176.000 0.023 0.000 1.033 121 Q CA -1.706 54.104 55.803 0.012 0.000 0.769 121 Q CB 1.876 30.613 28.738 -0.001 0.000 1.169 121 Q HN 0.266 nan 8.270 nan 0.000 0.508 122 P HA 0.205 nan 4.420 nan 0.000 0.278 122 P C 0.014 177.361 177.300 0.079 0.000 1.238 122 P CA -0.230 62.890 63.100 0.033 0.000 0.794 122 P CB 0.976 32.689 31.700 0.022 0.000 0.955 123 N N 1.316 120.059 118.700 0.071 0.000 2.424 123 N HA -0.020 4.419 4.740 -0.502 0.000 0.178 123 N C 0.327 175.848 175.510 0.017 0.000 1.060 123 N CA 0.691 53.798 53.050 0.096 0.000 0.901 123 N CB -0.258 38.286 38.487 0.095 0.000 0.979 123 N HN 0.635 nan 8.380 nan 0.000 0.451 124 N N -1.995 116.708 118.700 0.005 0.000 3.356 124 N HA 0.234 4.673 4.740 -0.502 0.000 0.246 124 N C -1.130 174.378 175.510 -0.003 0.000 1.480 124 N CA -0.730 52.309 53.050 -0.018 0.000 0.877 124 N CB 0.949 39.420 38.487 -0.028 0.000 1.431 124 N HN -0.183 nan 8.380 nan 0.000 0.500 125 R N -1.019 119.480 120.500 -0.002 0.000 3.405 125 R HA -0.217 3.822 4.340 -0.502 0.000 0.258 125 R C -0.424 175.890 176.300 0.024 0.000 1.030 125 R CA 1.032 57.138 56.100 0.010 0.000 0.691 125 R CB -1.797 28.505 30.300 0.004 0.000 1.093 125 R HN 0.703 nan 8.270 nan 0.000 0.448 126 E N 0.938 121.160 120.200 0.036 0.000 2.153 126 E HA -0.199 3.850 4.350 -0.502 0.000 0.194 126 E C 1.700 178.338 176.600 0.062 0.000 0.988 126 E CA 1.678 58.111 56.400 0.056 0.000 0.811 126 E CB -0.082 29.669 29.700 0.084 0.000 0.746 126 E HN 0.593 nan 8.360 nan 0.000 0.466 127 D N 0.838 121.269 120.400 0.052 0.000 2.144 127 D HA -0.202 4.137 4.640 -0.502 0.000 0.199 127 D C 1.050 177.382 176.300 0.054 0.000 0.984 127 D CA 1.081 55.106 54.000 0.042 0.000 0.834 127 D CB -0.390 40.414 40.800 0.007 0.000 0.955 127 D HN 0.057 nan 8.370 nan 0.000 0.465 128 D N 0.157 120.588 120.400 0.051 0.000 2.144 128 D HA -0.098 4.240 4.640 -0.502 0.000 0.199 128 D C 2.167 178.529 176.300 0.102 0.000 0.984 128 D CA 0.408 54.448 54.000 0.067 0.000 0.834 128 D CB -0.238 40.589 40.800 0.045 0.000 0.955 128 D HN 0.212 nan 8.370 nan 0.000 0.465 129 L N 1.180 122.451 121.223 0.079 0.000 2.027 129 L HA -0.062 3.977 4.340 -0.502 0.000 0.206 129 L C 2.160 179.126 176.870 0.160 0.000 1.074 129 L CA 1.533 56.431 54.840 0.096 0.000 0.745 129 L CB -0.291 41.788 42.059 0.033 0.000 0.898 129 L HN -0.173 nan 8.230 nan 0.000 0.433 130 R N -0.238 120.334 120.500 0.120 0.000 2.105 130 R HA -0.195 3.843 4.340 -0.502 0.000 0.239 130 R C 2.261 178.634 176.300 0.122 0.000 1.135 130 R CA 1.848 58.020 56.100 0.119 0.000 0.967 130 R CB -0.360 29.997 30.300 0.095 0.000 0.861 130 R HN 0.421 nan 8.270 nan 0.000 0.442 131 K N -0.657 119.814 120.400 0.119 0.000 2.097 131 K HA -0.200 3.819 4.320 -0.502 0.000 0.206 131 K C 1.755 178.426 176.600 0.117 0.000 1.049 131 K CA 1.464 57.809 56.287 0.095 0.000 0.933 131 K CB -0.196 32.356 32.500 0.087 0.000 0.717 131 K HN 0.262 nan 8.250 nan 0.000 0.442 132 W N 1.601 122.912 121.300 0.018 0.000 2.381 132 W HA -0.108 4.245 4.660 -0.511 0.000 0.301 132 W C 1.451 178.005 176.519 0.059 0.000 1.205 132 W CA 1.074 58.436 57.345 0.028 0.000 1.285 132 W CB -0.116 29.350 29.460 0.009 0.000 1.133 132 W HN -0.086 nan 8.180 nan 0.000 0.521 133 L N 0.583 122.002 121.223 0.327 0.000 2.012 133 L HA -0.231 3.807 4.340 -0.502 0.000 0.210 133 L C 2.761 179.642 176.870 0.020 0.000 1.073 133 L CA 1.641 56.613 54.840 0.221 0.000 0.748 133 L CB -1.455 40.749 42.059 0.242 0.000 0.891 133 L HN 0.089 nan 8.230 nan 0.000 0.431 134 A N -0.122 122.694 122.820 -0.007 0.000 1.940 134 A HA -0.167 3.852 4.320 -0.502 0.000 0.219 134 A C 2.416 179.887 177.584 -0.189 0.000 1.176 134 A CA 1.793 53.779 52.037 -0.085 0.000 0.631 134 A CB -0.690 18.280 19.000 -0.050 0.000 0.814 134 A HN 0.425 nan 8.150 nan 0.000 0.446 135 A N -0.921 121.769 122.820 -0.217 0.000 2.119 135 A HA 0.014 4.033 4.320 -0.502 0.000 0.216 135 A C 1.315 178.693 177.584 -0.343 0.000 1.152 135 A CA 0.913 52.796 52.037 -0.256 0.000 0.708 135 A CB -0.200 18.663 19.000 -0.228 0.000 0.805 135 A HN 0.527 nan 8.150 nan 0.000 0.460 136 N N 0.309 118.743 118.700 -0.444 0.000 2.351 136 N HA 0.086 4.525 4.740 -0.502 0.000 0.254 136 N C -1.030 174.237 175.510 -0.406 0.000 1.241 136 N CA 0.031 52.806 53.050 -0.459 0.000 0.883 136 N CB 0.659 38.640 38.487 -0.843 0.000 1.202 136 N HN 0.165 nan 8.380 nan 0.000 0.512 137 D N 0.359 120.548 120.400 -0.351 0.000 2.870 137 D HA -0.173 4.165 4.640 -0.502 0.000 0.228 137 D C -0.832 175.136 176.300 -0.554 0.000 1.147 137 D CA 1.017 54.800 54.000 -0.363 0.000 0.757 137 D CB -1.480 39.154 40.800 -0.278 0.000 1.091 137 D HN 0.263 nan 8.370 nan 0.000 0.429 138 F N 0.571 120.443 119.950 -0.130 0.000 2.470 138 F HA 0.496 4.722 4.527 -0.501 0.000 0.329 138 F C 0.872 176.646 175.800 -0.042 0.000 1.072 138 F CA -0.721 57.231 58.000 -0.081 0.000 0.989 138 F CB 1.495 40.459 39.000 -0.060 0.000 1.193 138 F HN -0.239 nan 8.300 nan 0.000 0.481 139 E N 2.288 122.602 120.200 0.189 0.000 2.256 139 E HA 0.475 4.524 4.350 -0.502 0.000 0.268 139 E C -1.354 175.329 176.600 0.138 0.000 0.877 139 E CA -0.624 55.858 56.400 0.136 0.000 0.757 139 E CB 1.396 31.164 29.700 0.114 0.000 1.183 139 E HN 0.557 nan 8.360 nan 0.000 0.418 140 I N 5.081 125.742 120.570 0.151 0.000 2.471 140 I HA 0.038 3.907 4.170 -0.502 0.000 0.286 140 I C 1.165 177.382 176.117 0.167 0.000 1.079 140 I CA -0.099 61.280 61.300 0.132 0.000 1.398 140 I CB 1.129 39.246 38.000 0.195 0.000 1.403 140 I HN 0.542 nan 8.210 nan 0.000 0.530 141 V N 2.855 122.718 119.914 -0.085 0.000 3.645 141 V HA 0.645 4.464 4.120 -0.502 0.000 0.275 141 V C 0.515 176.094 176.094 -0.859 0.000 1.356 141 V CA 0.288 62.451 62.300 -0.229 0.000 1.051 141 V CB 0.054 31.826 31.823 -0.086 0.000 0.828 141 V HN 0.725 nan 8.190 nan 0.000 0.441 142 A N -0.136 122.139 122.820 -0.909 0.000 2.604 142 A HA 0.821 4.840 4.320 -0.502 0.000 0.295 142 A C -1.133 176.074 177.584 -0.627 0.000 1.067 142 A CA -0.599 50.822 52.037 -1.028 0.000 0.683 142 A CB 1.621 20.266 19.000 -0.593 0.000 1.281 142 A HN 0.394 nan 8.150 nan 0.000 0.407 143 E N 0.167 120.151 120.200 -0.361 0.000 2.367 143 E HA 0.569 4.618 4.350 -0.502 0.000 0.273 143 E C -1.843 174.773 176.600 0.026 0.000 0.903 143 E CA -0.709 55.633 56.400 -0.097 0.000 0.764 143 E CB 2.698 32.460 29.700 0.103 0.000 1.252 143 E HN 0.595 nan 8.360 nan 0.000 0.446 144 D N 1.093 121.543 120.400 0.084 0.000 2.732 144 D HA 0.522 4.861 4.640 -0.502 0.000 0.229 144 D C -1.658 174.743 176.300 0.168 0.000 1.152 144 D CA -0.560 53.538 54.000 0.164 0.000 0.854 144 D CB 1.729 42.678 40.800 0.248 0.000 1.590 144 D HN 0.393 nan 8.370 nan 0.000 0.468 145 I N 3.347 124.025 120.570 0.179 0.000 2.498 145 I HA 0.563 4.432 4.170 -0.502 0.000 0.290 145 I C -1.536 174.672 176.117 0.150 0.000 1.032 145 I CA -0.827 60.581 61.300 0.180 0.000 1.073 145 I CB 1.084 39.223 38.000 0.231 0.000 1.251 145 I HN 0.501 nan 8.210 nan 0.000 0.426 146 L N 4.687 125.996 121.223 0.144 0.000 2.327 146 L HA 0.863 4.901 4.340 -0.502 0.000 0.258 146 L C -0.612 176.332 176.870 0.123 0.000 1.024 146 L CA -0.363 54.553 54.840 0.128 0.000 0.825 146 L CB 1.992 44.130 42.059 0.131 0.000 1.386 146 L HN 0.590 nan 8.230 nan 0.000 0.417 147 T N -1.913 112.699 114.554 0.096 0.000 2.856 147 T HA 0.859 4.908 4.350 -0.502 0.000 0.283 147 T C -0.585 174.174 174.700 0.100 0.000 1.008 147 T CA -0.367 61.776 62.100 0.072 0.000 0.997 147 T CB 1.901 70.788 68.868 0.031 0.000 0.992 147 T HN 1.097 nan 8.240 nan 0.000 0.454 152 R N 1.093 121.345 120.500 -0.414 0.000 2.486 152 R HA 0.477 4.516 4.340 -0.502 0.000 0.286 152 R C -1.169 174.844 176.300 -0.479 0.000 0.999 152 R CA -0.331 55.593 56.100 -0.293 0.000 0.993 152 R CB 0.698 30.879 30.300 -0.197 0.000 1.084 152 R HN 0.354 nan 8.270 nan 0.000 0.487 153 Y N 0.096 120.390 120.300 -0.010 0.000 2.406 153 Y HA 0.297 4.546 4.550 -0.502 0.000 0.340 153 Y C -0.101 175.816 175.900 0.028 0.000 0.975 153 Y CA -0.878 57.222 58.100 -0.000 0.000 1.056 153 Y CB 1.993 40.455 38.460 0.003 0.000 1.210 153 Y HN 0.411 nan 8.280 nan 0.000 0.448 154 E N 3.725 124.031 120.200 0.177 0.000 2.266 154 E HA 0.546 4.595 4.350 -0.502 0.000 0.277 154 E C -1.038 175.638 176.600 0.126 0.000 1.018 154 E CA -0.552 55.936 56.400 0.148 0.000 0.840 154 E CB 1.916 31.696 29.700 0.133 0.000 1.082 154 E HN 0.481 nan 8.360 nan 0.000 0.395 155 I N 3.498 124.128 120.570 0.100 0.000 2.465 155 I HA 0.277 4.146 4.170 -0.502 0.000 0.291 155 I C -0.665 175.431 176.117 -0.034 0.000 1.014 155 I CA -0.596 60.728 61.300 0.040 0.000 1.093 155 I CB 1.168 39.211 38.000 0.072 0.000 1.267 155 I HN 0.263 nan 8.210 nan 0.000 0.431 156 L N 6.723 127.908 121.223 -0.063 0.000 2.313 156 L HA 0.589 4.628 4.340 -0.502 0.000 0.283 156 L C -0.685 176.072 176.870 -0.187 0.000 1.013 156 L CA -0.967 53.812 54.840 -0.102 0.000 0.816 156 L CB 1.862 43.905 42.059 -0.027 0.000 1.236 156 L HN 0.250 nan 8.230 nan 0.000 0.419 157 V N 4.260 123.998 119.914 -0.295 0.000 2.398 157 V HA 0.521 4.340 4.120 -0.502 0.000 0.286 157 V C -0.009 175.983 176.094 -0.170 0.000 1.026 157 V CA -0.557 61.560 62.300 -0.305 0.000 0.868 157 V CB 2.126 33.632 31.823 -0.529 0.000 0.982 157 V HN 0.457 nan 8.190 nan 0.000 0.443 158 V N 5.053 124.912 119.914 -0.092 0.000 2.789 158 V HA 0.611 4.430 4.120 -0.502 0.000 0.311 158 V C -0.263 175.850 176.094 0.032 0.000 1.073 158 V CA -0.881 61.410 62.300 -0.015 0.000 0.921 158 V CB 2.234 34.040 31.823 -0.027 0.000 1.009 158 V HN 0.890 nan 8.190 nan 0.000 0.426 159 K N 1.200 121.656 120.400 0.094 0.000 2.433 159 K HA 0.585 4.603 4.320 -0.502 0.000 0.252 159 K C -0.844 175.861 176.600 0.175 0.000 1.015 159 K CA -1.097 55.269 56.287 0.131 0.000 0.860 159 K CB 1.639 34.209 32.500 0.116 0.000 1.359 159 K HN 0.705 nan 8.250 nan 0.000 0.452 160 H N 0.093 119.266 119.070 0.171 0.000 2.897 160 H HA 0.246 4.561 4.556 -0.403 0.000 0.347 160 H C 0.316 175.638 175.328 -0.010 0.000 1.068 160 H CA 1.042 57.082 56.048 -0.013 0.000 1.426 160 H CB 0.943 30.660 29.762 -0.075 0.000 1.410 160 H HN 0.804 nan 8.280 nan 0.000 0.597 161 G N 1.331 110.151 108.800 0.033 0.000 2.384 161 G HA2 0.116 3.775 3.960 -0.502 0.000 0.300 161 G HA3 0.116 3.775 3.960 -0.502 0.000 0.300 161 G C -1.665 173.254 174.900 0.032 0.000 1.582 161 G CA -0.919 44.215 45.100 0.056 0.000 0.875 161 G HN 0.730 nan 8.290 nan 0.000 0.628 165 L N 1.094 122.317 121.223 -0.001 0.000 2.362 165 L HA 0.607 4.645 4.340 -0.502 0.000 0.271 165 L C 0.917 177.794 176.870 0.011 0.000 1.002 165 L CA -0.878 53.968 54.840 0.009 0.000 0.818 165 L CB 2.099 44.172 42.059 0.022 0.000 1.298 165 L HN 0.663 nan 8.230 nan 0.000 0.420 166 T N -1.088 113.473 114.554 0.012 0.000 2.813 166 T HA 0.273 4.322 4.350 -0.502 0.000 0.297 166 T C 1.290 176.006 174.700 0.028 0.000 1.036 166 T CA 0.024 62.133 62.100 0.016 0.000 1.044 166 T CB 1.502 70.377 68.868 0.011 0.000 0.993 166 T HN 0.675 nan 8.240 nan 0.000 0.535 167 A N 1.390 124.226 122.820 0.027 0.000 1.917 167 A HA -0.142 3.877 4.320 -0.502 0.000 0.219 167 A C 2.418 180.038 177.584 0.059 0.000 1.182 167 A CA 1.724 53.780 52.037 0.032 0.000 0.633 167 A CB -0.855 18.161 19.000 0.027 0.000 0.819 167 A HN 0.915 nan 8.150 nan 0.000 0.448 168 K N -0.687 119.768 120.400 0.091 0.000 2.026 168 K HA -0.168 3.851 4.320 -0.502 0.000 0.208 168 K C 2.013 178.752 176.600 0.232 0.000 1.048 168 K CA 1.693 58.102 56.287 0.203 0.000 0.929 168 K CB -0.218 32.345 32.500 0.104 0.000 0.713 168 K HN 0.651 nan 8.250 nan 0.000 0.439 169 E N 0.808 121.077 120.200 0.115 0.000 2.110 169 E HA -0.141 3.907 4.350 -0.502 0.000 0.193 169 E C 2.086 178.745 176.600 0.098 0.000 0.988 169 E CA 0.723 57.182 56.400 0.098 0.000 0.804 169 E CB -0.025 29.697 29.700 0.037 0.000 0.745 169 E HN 0.198 nan 8.360 nan 0.000 0.458 170 L N 0.345 121.607 121.223 0.066 0.000 2.046 170 L HA -0.197 3.842 4.340 -0.502 0.000 0.208 170 L C 2.628 179.509 176.870 0.019 0.000 1.077 170 L CA 1.130 55.998 54.840 0.047 0.000 0.747 170 L CB -0.199 41.878 42.059 0.030 0.000 0.896 170 L HN 0.029 nan 8.230 nan 0.000 0.432 171 R N -0.265 120.199 120.500 -0.060 0.000 2.100 171 R HA -0.063 3.976 4.340 -0.502 0.000 0.220 171 R C 1.780 177.835 176.300 -0.409 0.000 1.091 171 R CA 1.606 57.527 56.100 -0.299 0.000 0.986 171 R CB -0.280 29.678 30.300 -0.570 0.000 0.888 171 R HN 0.191 nan 8.270 nan 0.000 0.444 172 F N -0.802 119.145 119.950 -0.004 0.000 2.622 172 F HA 0.456 4.682 4.527 -0.502 0.000 0.288 172 F C 0.750 176.728 175.800 0.296 0.000 1.120 172 F CA 0.605 58.660 58.000 0.091 0.000 1.423 172 F CB 0.578 39.543 39.000 -0.059 0.000 1.127 172 F HN 0.221 nan 8.300 nan 0.000 0.588 173 G N 1.391 110.379 108.800 0.314 0.000 3.225 173 G HA2 -0.100 3.559 3.960 -0.502 0.000 0.686 173 G HA3 -0.100 3.559 3.960 -0.502 0.000 0.686 173 G C -2.131 172.864 174.900 0.159 0.000 1.105 173 G CA -0.591 44.657 45.100 0.247 0.000 0.831 173 G HN -0.043 nan 8.290 nan 0.000 0.578 174 P HA -0.102 nan 4.420 nan 0.000 0.215 174 P C 1.587 178.759 177.300 -0.214 0.000 1.153 174 P CA 1.410 64.454 63.100 -0.093 0.000 0.853 174 P CB 0.038 31.642 31.700 -0.161 0.000 0.788 175 F N -0.679 119.272 119.950 0.001 0.000 2.335 175 F HA 0.058 4.283 4.527 -0.503 0.000 0.296 175 F C 2.601 178.359 175.800 -0.071 0.000 1.091 175 F CA 0.650 58.636 58.000 -0.024 0.000 1.399 175 F CB -1.061 37.935 39.000 -0.005 0.000 1.067 175 F HN -0.282 nan 8.300 nan 0.000 0.520 176 L N -0.482 120.809 121.223 0.114 0.000 2.093 176 L HA -0.205 3.834 4.340 -0.502 0.000 0.208 176 L C 2.316 178.812 176.870 -0.625 0.000 1.085 176 L CA 1.053 55.837 54.840 -0.094 0.000 0.755 176 L CB -0.756 41.429 42.059 0.210 0.000 0.904 176 L HN 0.197 nan 8.230 nan 0.000 0.435 177 L N -0.820 120.174 121.223 -0.382 0.000 2.046 177 L HA -0.231 3.808 4.340 -0.502 0.000 0.208 177 L C 2.869 179.530 176.870 -0.350 0.000 1.077 177 L CA 1.512 56.097 54.840 -0.425 0.000 0.747 177 L CB -0.389 41.588 42.059 -0.138 0.000 0.896 177 L HN 0.250 nan 8.230 nan 0.000 0.432 178 S N -0.582 114.979 115.700 -0.231 0.000 2.371 178 S HA -0.163 4.006 4.470 -0.502 0.000 0.224 178 S C 1.794 176.319 174.600 -0.125 0.000 1.029 178 S CA 1.207 59.312 58.200 -0.159 0.000 0.978 178 S CB -0.246 62.864 63.200 -0.150 0.000 0.833 178 S HN 0.414 nan 8.310 nan 0.000 0.466 179 N N 1.114 119.742 118.700 -0.119 0.000 2.188 179 N HA -0.138 4.301 4.740 -0.502 0.000 0.184 179 N C 0.193 175.636 175.510 -0.112 0.000 1.018 179 N CA 0.912 53.921 53.050 -0.069 0.000 0.858 179 N CB -0.197 38.284 38.487 -0.011 0.000 0.989 179 N HN 0.476 nan 8.380 nan 0.000 0.426 180 N N 0.980 119.514 118.700 -0.277 0.000 2.714 180 N HA -0.151 4.288 4.740 -0.502 0.000 0.253 180 N C -0.804 174.717 175.510 0.018 0.000 1.024 180 N CA 0.878 53.799 53.050 -0.215 0.000 0.726 180 N CB -1.332 37.092 38.487 -0.104 0.000 0.908 180 N HN 0.343 nan 8.380 nan 0.000 0.542 181 T N -3.967 110.629 114.554 0.071 0.000 2.828 181 T HA 0.290 4.339 4.350 -0.502 0.000 0.290 181 T C 1.729 176.551 174.700 0.203 0.000 1.019 181 T CA 0.179 62.358 62.100 0.132 0.000 1.031 181 T CB 0.850 69.797 68.868 0.132 0.000 1.001 181 T HN 0.186 nan 8.240 nan 0.000 0.531 182 T N 1.000 115.639 114.554 0.141 0.000 2.699 182 T HA -0.143 3.906 4.350 -0.502 0.000 0.268 182 T C 2.082 176.868 174.700 0.143 0.000 1.036 182 T CA 1.485 63.662 62.100 0.128 0.000 1.147 182 T CB -0.579 68.339 68.868 0.083 0.000 0.862 182 T HN 0.494 nan 8.240 nan 0.000 0.446 183 V N 1.048 121.049 119.914 0.145 0.000 2.343 183 V HA -0.140 3.679 4.120 -0.502 0.000 0.247 183 V C 1.973 178.165 176.094 0.163 0.000 1.051 183 V CA 1.727 64.100 62.300 0.122 0.000 1.036 183 V CB -0.818 31.074 31.823 0.115 0.000 0.654 183 V HN 0.443 nan 8.190 nan 0.000 0.451 184 F N 1.130 121.144 119.950 0.106 0.000 2.069 184 F HA -0.202 4.024 4.527 -0.502 0.000 0.298 184 F C 2.435 178.383 175.800 0.246 0.000 1.113 184 F CA 2.008 60.124 58.000 0.194 0.000 1.214 184 F CB -0.285 38.849 39.000 0.224 0.000 0.978 184 F HN -0.024 nan 8.300 nan 0.000 0.474 185 K N 0.134 120.712 120.400 0.296 0.000 2.063 185 K HA -0.214 3.805 4.320 -0.502 0.000 0.208 185 K C 2.002 178.637 176.600 0.058 0.000 1.048 185 K CA 2.074 58.459 56.287 0.163 0.000 0.928 185 K CB -0.325 32.288 32.500 0.188 0.000 0.713 185 K HN 0.434 nan 8.250 nan 0.000 0.442 186 E N 0.677 120.902 120.200 0.041 0.000 2.110 186 E HA -0.207 3.842 4.350 -0.502 0.000 0.193 186 E C 2.028 178.574 176.600 -0.090 0.000 0.988 186 E CA 1.058 57.453 56.400 -0.008 0.000 0.804 186 E CB 0.028 29.728 29.700 -0.001 0.000 0.745 186 E HN 0.220 nan 8.360 nan 0.000 0.458 187 K N 0.435 120.726 120.400 -0.181 0.000 2.026 187 K HA -0.185 3.833 4.320 -0.502 0.000 0.208 187 K C 1.692 177.985 176.600 -0.513 0.000 1.048 187 K CA 1.607 57.651 56.287 -0.405 0.000 0.929 187 K CB -0.160 31.990 32.500 -0.583 0.000 0.713 187 K HN 0.152 nan 8.250 nan 0.000 0.439 188 W N 1.346 122.534 121.300 -0.187 0.000 2.436 188 W HA -0.014 4.344 4.660 -0.503 0.000 0.284 188 W C 2.382 178.864 176.519 -0.061 0.000 1.225 188 W CA 0.445 57.713 57.345 -0.129 0.000 1.271 188 W CB 0.012 29.359 29.460 -0.188 0.000 1.114 188 W HN 0.246 nan 8.180 nan 0.000 0.559 189 Q N 0.178 120.036 119.800 0.098 0.000 2.096 189 Q HA -0.257 3.781 4.340 -0.502 0.000 0.204 189 Q C 1.937 177.961 176.000 0.038 0.000 0.982 189 Q CA 1.843 57.685 55.803 0.066 0.000 0.850 189 Q CB -0.527 28.235 28.738 0.040 0.000 0.901 189 Q HN 0.241 nan 8.270 nan 0.000 0.422 190 N N 0.165 118.854 118.700 -0.017 0.000 2.120 190 N HA -0.179 4.260 4.740 -0.502 0.000 0.188 190 N C 1.477 176.978 175.510 -0.016 0.000 1.024 190 N CA 1.161 54.193 53.050 -0.031 0.000 0.852 190 N CB 0.111 38.544 38.487 -0.090 0.000 1.003 190 N HN 0.139 nan 8.380 nan 0.000 0.424 191 E N 0.258 120.433 120.200 -0.042 0.000 2.077 191 E HA -0.158 3.891 4.350 -0.502 0.000 0.193 191 E C 1.944 178.609 176.600 0.108 0.000 0.989 191 E CA 0.484 56.894 56.400 0.016 0.000 0.800 191 E CB -0.644 29.080 29.700 0.039 0.000 0.746 191 E HN 0.344 nan 8.360 nan 0.000 0.452 192 L N 2.201 123.509 121.223 0.141 0.000 2.013 192 L HA -0.229 3.810 4.340 -0.502 0.000 0.212 192 L C 1.635 178.551 176.870 0.078 0.000 1.073 192 L CA 1.792 56.701 54.840 0.114 0.000 0.753 192 L CB -0.802 41.319 42.059 0.103 0.000 0.890 192 L HN 0.020 nan 8.230 nan 0.000 0.432 193 N N 0.053 118.799 118.700 0.077 0.000 2.043 193 N HA -0.211 4.228 4.740 -0.502 0.000 0.193 193 N C 1.764 177.395 175.510 0.202 0.000 1.037 193 N CA 1.797 54.906 53.050 0.097 0.000 0.851 193 N CB -0.343 38.220 38.487 0.127 0.000 1.027 193 N HN 0.441 nan 8.380 nan 0.000 0.422 194 K N 0.646 121.157 120.400 0.186 0.000 2.032 194 K HA -0.038 3.981 4.320 -0.502 0.000 0.209 194 K C 2.152 178.854 176.600 0.169 0.000 1.048 194 K CA 0.861 57.264 56.287 0.193 0.000 0.927 194 K CB -0.320 32.226 32.500 0.076 0.000 0.712 194 K HN 0.148 nan 8.250 nan 0.000 0.441 195 L N 0.656 121.948 121.223 0.115 0.000 2.131 195 L HA -0.161 3.878 4.340 -0.502 0.000 0.210 195 L C 2.346 179.263 176.870 0.079 0.000 1.092 195 L CA 1.125 56.021 54.840 0.093 0.000 0.759 195 L CB -0.643 41.468 42.059 0.087 0.000 0.903 195 L HN 0.224 nan 8.230 nan 0.000 0.435 196 T N -0.589 113.998 114.554 0.055 0.000 2.812 196 T HA -0.101 3.947 4.350 -0.502 0.000 0.264 196 T C 1.627 176.305 174.700 -0.036 0.000 1.042 196 T CA 1.093 63.180 62.100 -0.022 0.000 1.140 196 T CB -0.260 68.551 68.868 -0.095 0.000 0.870 196 T HN 0.066 nan 8.240 nan 0.000 0.445 197 F N 1.927 121.882 119.950 0.007 0.000 2.095 197 F HA -0.032 4.194 4.527 -0.502 0.000 0.298 197 F C 2.660 178.463 175.800 0.004 0.000 1.104 197 F CA 0.921 58.922 58.000 0.003 0.000 1.232 197 F CB -0.893 38.106 39.000 -0.001 0.000 0.987 197 F HN 0.125 nan 8.300 nan 0.000 0.475 198 A N -0.060 122.882 122.820 0.203 0.000 1.883 198 A HA -0.177 3.841 4.320 -0.502 0.000 0.217 198 A C 2.271 179.901 177.584 0.077 0.000 1.186 198 A CA 1.560 53.664 52.037 0.113 0.000 0.624 198 A CB -1.037 18.013 19.000 0.083 0.000 0.822 198 A HN 0.402 nan 8.150 nan 0.000 0.444 199 L N -0.192 121.068 121.223 0.061 0.000 2.109 199 L HA -0.114 3.925 4.340 -0.502 0.000 0.207 199 L C 1.218 178.106 176.870 0.030 0.000 1.086 199 L CA 1.885 56.747 54.840 0.036 0.000 0.760 199 L CB -0.899 41.175 42.059 0.024 0.000 0.910 199 L HN 0.366 nan 8.230 nan 0.000 0.437 200 N N -0.108 118.610 118.700 0.030 0.000 2.494 200 N HA -0.096 4.343 4.740 -0.502 0.000 0.182 200 N C 1.864 177.401 175.510 0.045 0.000 1.076 200 N CA 1.101 54.165 53.050 0.023 0.000 0.908 200 N CB -0.013 38.472 38.487 -0.003 0.000 0.967 200 N HN 0.435 nan 8.380 nan 0.000 0.449 201 S N -0.574 115.165 115.700 0.065 0.000 2.528 201 S HA 0.192 4.361 4.470 -0.502 0.000 0.219 201 S C 0.669 175.293 174.600 0.040 0.000 0.985 201 S CA -0.270 57.967 58.200 0.062 0.000 0.914 201 S CB 0.079 63.325 63.200 0.077 0.000 0.776 201 S HN 0.061 nan 8.310 nan 0.000 0.526 202 I N 3.385 123.976 120.570 0.034 0.000 2.392 202 I HA 0.408 4.276 4.170 -0.502 0.000 0.295 202 I C -2.240 173.888 176.117 0.019 0.000 0.985 202 I CA -2.811 58.504 61.300 0.025 0.000 1.221 202 I CB 1.652 39.667 38.000 0.024 0.000 1.366 202 I HN 0.061 nan 8.210 nan 0.000 0.467 203 P HA 0.081 nan 4.420 nan 0.000 0.269 203 P C -0.129 177.178 177.300 0.011 0.000 1.209 203 P CA -0.162 62.946 63.100 0.013 0.000 0.776 203 P CB 0.596 32.302 31.700 0.011 0.000 0.876 204 N N 0.880 119.586 118.700 0.009 0.000 2.272 204 N HA -0.130 4.309 4.740 -0.502 0.000 0.185 204 N C 1.651 177.166 175.510 0.007 0.000 1.014 204 N CA 1.574 54.629 53.050 0.008 0.000 0.870 204 N CB -0.302 38.189 38.487 0.006 0.000 0.975 204 N HN 0.533 nan 8.380 nan 0.000 0.433 205 S N -0.105 115.600 115.700 0.007 0.000 2.419 205 S HA -0.048 4.120 4.470 -0.502 0.000 0.233 205 S C 1.307 175.911 174.600 0.007 0.000 1.016 205 S CA 0.956 59.160 58.200 0.007 0.000 0.974 205 S CB -0.301 62.903 63.200 0.006 0.000 0.786 205 S HN 0.441 nan 8.310 nan 0.000 0.492 209 E N 1.604 121.811 120.200 0.013 0.000 2.077 209 E HA -0.132 3.917 4.350 -0.502 0.000 0.193 209 E C 1.942 178.552 176.600 0.017 0.000 0.989 209 E CA 1.697 58.106 56.400 0.015 0.000 0.800 209 E CB -0.631 29.078 29.700 0.015 0.000 0.746 209 E HN 0.323 nan 8.360 nan 0.000 0.452 210 R N -0.307 120.202 120.500 0.016 0.000 2.075 210 R HA 0.079 4.118 4.340 -0.502 0.000 0.232 210 R C 2.853 179.163 176.300 0.016 0.000 1.126 210 R CA 1.146 57.256 56.100 0.017 0.000 0.963 210 R CB -0.368 29.940 30.300 0.014 0.000 0.858 210 R HN 0.435 nan 8.270 nan 0.000 0.435 211 A N 1.326 124.155 122.820 0.014 0.000 1.908 211 A HA -0.179 3.840 4.320 -0.502 0.000 0.218 211 A C 2.004 179.598 177.584 0.017 0.000 1.181 211 A CA 1.348 53.394 52.037 0.014 0.000 0.627 211 A CB -0.388 18.619 19.000 0.012 0.000 0.818 211 A HN 0.091 nan 8.150 nan 0.000 0.445 212 I N -0.006 120.574 120.570 0.017 0.000 2.208 212 I HA -0.239 3.630 4.170 -0.502 0.000 0.245 212 I C 2.431 178.563 176.117 0.025 0.000 1.097 212 I CA 1.047 62.359 61.300 0.019 0.000 1.363 212 I CB -0.771 37.240 38.000 0.018 0.000 1.051 212 I HN 0.289 nan 8.210 nan 0.000 0.413 213 L N -0.425 120.814 121.223 0.026 0.000 2.056 213 L HA -0.153 3.885 4.340 -0.502 0.000 0.207 213 L C 2.505 179.395 176.870 0.033 0.000 1.078 213 L CA 1.079 55.938 54.840 0.033 0.000 0.749 213 L CB -0.692 41.387 42.059 0.033 0.000 0.901 213 L HN 0.225 nan 8.230 nan 0.000 0.433 214 E N 0.104 120.319 120.200 0.025 0.000 2.118 214 E HA -0.284 3.765 4.350 -0.502 0.000 0.195 214 E C 1.671 178.286 176.600 0.025 0.000 0.992 214 E CA 1.669 58.082 56.400 0.022 0.000 0.804 214 E CB -0.240 29.470 29.700 0.016 0.000 0.741 214 E HN 0.484 nan 8.360 nan 0.000 0.458 215 D N 0.585 121.000 120.400 0.025 0.000 2.117 215 D HA -0.120 4.219 4.640 -0.502 0.000 0.197 215 D C 1.820 178.142 176.300 0.036 0.000 0.987 215 D CA 1.238 55.254 54.000 0.026 0.000 0.829 215 D CB 0.175 40.988 40.800 0.021 0.000 0.961 215 D HN 0.038 nan 8.370 nan 0.000 0.460 216 K N -0.284 120.141 120.400 0.042 0.000 2.057 216 K HA -0.054 3.964 4.320 -0.502 0.000 0.206 216 K C 2.249 178.898 176.600 0.082 0.000 1.050 216 K CA 0.782 57.104 56.287 0.059 0.000 0.935 216 K CB -0.054 32.484 32.500 0.064 0.000 0.715 216 K HN 0.228 nan 8.250 nan 0.000 0.439 217 I N 1.191 121.802 120.570 0.067 0.000 2.163 217 I HA -0.315 3.554 4.170 -0.502 0.000 0.243 217 I C 2.725 178.873 176.117 0.052 0.000 1.085 217 I CA 1.230 62.569 61.300 0.065 0.000 1.347 217 I CB -0.139 37.888 38.000 0.044 0.000 1.044 217 I HN 0.159 nan 8.210 nan 0.000 0.408 218 Q N 1.001 120.823 119.800 0.037 0.000 2.084 218 Q HA -0.232 3.807 4.340 -0.502 0.000 0.202 218 Q C 1.719 177.730 176.000 0.018 0.000 0.978 218 Q CA 1.884 57.700 55.803 0.020 0.000 0.844 218 Q CB -0.261 28.485 28.738 0.013 0.000 0.898 218 Q HN 0.398 nan 8.270 nan 0.000 0.426 219 D N -0.178 120.251 120.400 0.047 0.000 2.116 219 D HA -0.177 4.162 4.640 -0.502 0.000 0.193 219 D C 1.911 178.220 176.300 0.016 0.000 0.998 219 D CA 1.540 55.582 54.000 0.071 0.000 0.836 219 D CB -0.208 40.702 40.800 0.183 0.000 0.951 219 D HN 0.380 nan 8.370 nan 0.000 0.449 220 I N 0.823 121.453 120.570 0.101 0.000 2.179 220 I HA -0.237 3.631 4.170 -0.502 0.000 0.242 220 I C 2.372 178.459 176.117 -0.051 0.000 1.088 220 I CA 1.009 62.338 61.300 0.048 0.000 1.357 220 I CB -0.158 37.959 38.000 0.195 0.000 1.051 220 I HN -0.059 nan 8.210 nan 0.000 0.409 221 K N 0.723 121.116 120.400 -0.011 0.000 2.074 221 K HA -0.236 3.783 4.320 -0.502 0.000 0.209 221 K C 1.984 178.548 176.600 -0.061 0.000 1.048 221 K CA 1.694 57.967 56.287 -0.023 0.000 0.926 221 K CB -0.197 32.298 32.500 -0.008 0.000 0.713 221 K HN 0.436 nan 8.250 nan 0.000 0.444 222 E N 0.294 120.441 120.200 -0.088 0.000 2.047 222 E HA -0.151 3.898 4.350 -0.502 0.000 0.191 222 E C 2.104 178.604 176.600 -0.168 0.000 0.987 222 E CA 1.120 57.454 56.400 -0.111 0.000 0.799 222 E CB -0.020 29.619 29.700 -0.103 0.000 0.752 222 E HN 0.022 nan 8.360 nan 0.000 0.449 223 V N 1.562 121.294 119.914 -0.302 0.000 2.295 223 V HA -0.248 3.571 4.120 -0.502 0.000 0.246 223 V C 2.261 178.255 176.094 -0.167 0.000 1.049 223 V CA 1.509 63.582 62.300 -0.378 0.000 1.024 223 V CB -0.372 30.902 31.823 -0.914 0.000 0.648 223 V HN 0.285 nan 8.190 nan 0.000 0.447 224 L N -0.648 120.503 121.223 -0.121 0.000 2.376 224 L HA -0.010 4.029 4.340 -0.502 0.000 0.219 224 L C 0.761 177.621 176.870 -0.016 0.000 1.133 224 L CA 0.520 55.345 54.840 -0.025 0.000 0.816 224 L CB -0.391 41.670 42.059 0.003 0.000 0.933 224 L HN 0.400 nan 8.230 nan 0.000 0.449 225 D N 0.000 120.376 120.400 -0.039 0.000 6.856 225 D HA 0.000 4.339 4.640 -0.502 0.000 0.175 225 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 225 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 225 D HN 0.000 nan 8.370 nan 0.000 0.683