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 1oql_1_A DATA FIRST_RESID 1 DATA SEQUENCE YERLRLRVTH QTTGDEYFRF ITLLRDYVSS GSFSNEIPLL RQSTIPVSDA DATA SEQUENCE QRFVLVELTN QGGDSITAAI DVTNLYVVAY QAGDQSYFLR DAPRGAETHL DATA SEQUENCE FTGTTRSSLP FNGSYPDLER YAGHRDQIPL GIDQLIQSVT ALRFPGGSTR DATA SEQUENCE TQARSILILI QMISEAARFN PILWRARQYI NSGASFLPDV YMLELETSWG DATA SEQUENCE QQSTQVQHST DGVFNNPIRL AIPPGNFVTL TNVRDVIASL AIMLFVCG 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.872 175.900 -0.047 0.000 1.272 1 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 1 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 2 E N 2.593 122.815 120.200 0.036 0.000 2.344 2 E HA 0.245 4.597 4.350 0.003 0.000 0.270 2 E C -0.802 175.714 176.600 -0.141 0.000 1.021 2 E CA -0.283 56.002 56.400 -0.191 0.000 0.887 2 E CB 0.738 29.955 29.700 -0.804 0.000 0.997 2 E HN 0.497 nan 8.360 nan 0.000 0.429 3 R N 5.520 125.982 120.500 -0.065 0.000 2.409 3 R HA 0.297 4.639 4.340 0.003 0.000 0.313 3 R C -1.265 175.041 176.300 0.010 0.000 0.953 3 R CA -0.747 55.350 56.100 -0.004 0.000 0.849 3 R CB 0.509 30.837 30.300 0.046 0.000 1.171 3 R HN 0.435 nan 8.270 nan 0.000 0.458 4 L N 4.657 125.906 121.223 0.043 0.000 2.295 4 L HA 0.522 4.864 4.340 0.003 0.000 0.285 4 L C 0.336 177.336 176.870 0.217 0.000 1.035 4 L CA -0.374 54.544 54.840 0.129 0.000 0.806 4 L CB 1.408 43.543 42.059 0.126 0.000 1.214 4 L HN 0.655 nan 8.230 nan 0.000 0.426 5 R N 2.766 123.371 120.500 0.174 0.000 2.532 5 R HA 0.730 5.072 4.340 0.003 0.000 0.295 5 R C -1.195 175.109 176.300 0.007 0.000 0.968 5 R CA -0.880 55.270 56.100 0.084 0.000 0.916 5 R CB 2.205 32.533 30.300 0.047 0.000 1.124 5 R HN 0.346 nan 8.270 nan 0.000 0.463 6 L N 2.295 123.405 121.223 -0.189 0.000 2.476 6 L HA 0.409 4.751 4.340 0.003 0.000 0.269 6 L C -1.083 175.655 176.870 -0.219 0.000 0.965 6 L CA -0.415 54.213 54.840 -0.352 0.000 0.845 6 L CB 1.743 43.187 42.059 -1.025 0.000 1.259 6 L HN 0.518 nan 8.230 nan 0.000 0.403 7 R N 3.920 124.343 120.500 -0.127 0.000 2.254 7 R HA 0.684 5.026 4.340 0.003 0.000 0.318 7 R C -1.048 175.195 176.300 -0.095 0.000 1.031 7 R CA -0.499 55.548 56.100 -0.088 0.000 0.905 7 R CB 1.069 31.343 30.300 -0.044 0.000 1.050 7 R HN 0.612 nan 8.270 nan 0.000 0.456 8 V N 1.933 121.785 119.914 -0.103 0.000 2.294 8 V HA 0.508 4.630 4.120 0.003 0.000 0.272 8 V C -0.168 175.854 176.094 -0.121 0.000 1.027 8 V CA -0.483 61.749 62.300 -0.114 0.000 0.823 8 V CB 0.656 32.401 31.823 -0.129 0.000 1.030 8 V HN 0.901 nan 8.190 nan 0.000 0.457 9 T N 0.107 114.592 114.554 -0.115 0.000 2.838 9 T HA 0.490 4.842 4.350 0.003 0.000 0.292 9 T C 0.319 174.931 174.700 -0.148 0.000 1.113 9 T CA -0.480 61.549 62.100 -0.118 0.000 1.008 9 T CB 1.628 70.480 68.868 -0.027 0.000 1.259 9 T HN 0.533 nan 8.240 nan 0.000 0.520 10 H N -0.344 118.725 119.070 -0.002 0.000 2.562 10 H HA 0.202 4.760 4.556 0.003 0.000 0.272 10 H C 1.167 176.497 175.328 0.003 0.000 1.019 10 H CA 0.519 56.568 56.048 0.001 0.000 1.160 10 H CB 0.136 29.900 29.762 0.002 0.000 1.334 10 H HN 0.423 nan 8.280 nan 0.000 0.611 11 Q N -0.915 118.929 119.800 0.073 0.000 2.189 11 Q HA 0.133 4.475 4.340 0.003 0.000 0.223 11 Q C 0.178 176.196 176.000 0.030 0.000 0.828 11 Q CA 0.036 55.870 55.803 0.052 0.000 0.967 11 Q CB 1.053 29.817 28.738 0.043 0.000 1.139 11 Q HN 0.149 nan 8.270 nan 0.000 0.497 12 T N 1.954 116.516 114.554 0.013 0.000 2.902 12 T HA 0.161 4.513 4.350 0.003 0.000 0.301 12 T C 0.423 175.143 174.700 0.033 0.000 1.012 12 T CA 0.264 62.373 62.100 0.015 0.000 1.151 12 T CB 0.489 69.352 68.868 -0.008 0.000 0.946 12 T HN 0.348 nan 8.240 nan 0.000 0.542 13 T N 0.803 115.386 114.554 0.049 0.000 2.881 13 T HA 0.490 4.842 4.350 0.003 0.000 0.278 13 T C 1.801 176.553 174.700 0.087 0.000 0.982 13 T CA -0.447 61.683 62.100 0.051 0.000 0.989 13 T CB 1.199 70.089 68.868 0.037 0.000 1.058 13 T HN 0.478 nan 8.240 nan 0.000 0.529 14 G N 0.162 108.999 108.800 0.061 0.000 2.421 14 G HA2 -0.240 3.722 3.960 0.003 0.000 0.216 14 G HA3 -0.240 3.722 3.960 0.003 0.000 0.216 14 G C 1.112 176.102 174.900 0.150 0.000 1.171 14 G CA 1.166 46.324 45.100 0.095 0.000 0.775 14 G HN 0.957 nan 8.290 nan 0.000 0.543 15 D N 0.385 120.823 120.400 0.063 0.000 2.092 15 D HA -0.132 4.509 4.640 0.003 0.000 0.193 15 D C 2.264 178.665 176.300 0.168 0.000 0.994 15 D CA 1.608 55.646 54.000 0.064 0.000 0.828 15 D CB -0.240 40.560 40.800 0.000 0.000 0.963 15 D HN 0.473 nan 8.370 nan 0.000 0.450 16 E N -1.226 119.061 120.200 0.145 0.000 2.097 16 E HA -0.249 4.103 4.350 0.003 0.000 0.196 16 E C 1.890 178.630 176.600 0.233 0.000 1.000 16 E CA 1.179 57.673 56.400 0.157 0.000 0.804 16 E CB -0.324 29.440 29.700 0.107 0.000 0.740 16 E HN 0.517 nan 8.360 nan 0.000 0.454 17 Y N 0.358 120.745 120.300 0.146 0.000 2.163 17 Y HA -0.238 4.314 4.550 0.003 0.000 0.288 17 Y C 1.981 178.048 175.900 0.278 0.000 1.136 17 Y CA 1.503 59.719 58.100 0.193 0.000 1.147 17 Y CB -0.583 37.966 38.460 0.149 0.000 0.987 17 Y HN 0.040 nan 8.280 nan 0.000 0.509 18 F N 1.083 120.997 119.950 -0.061 0.000 2.095 18 F HA -0.220 4.309 4.527 0.004 0.000 0.298 18 F C 2.403 178.137 175.800 -0.110 0.000 1.104 18 F CA 2.097 59.999 58.000 -0.163 0.000 1.232 18 F CB -0.332 38.621 39.000 -0.078 0.000 0.987 18 F HN -0.069 nan 8.300 nan 0.000 0.475 19 R N -0.889 119.760 120.500 0.248 0.000 2.120 19 R HA -0.196 4.146 4.340 0.003 0.000 0.234 19 R C 2.199 178.519 176.300 0.034 0.000 1.123 19 R CA 1.730 57.921 56.100 0.152 0.000 0.975 19 R CB -0.825 29.577 30.300 0.170 0.000 0.866 19 R HN 0.441 nan 8.270 nan 0.000 0.446 20 F N 1.287 121.183 119.950 -0.090 0.000 2.146 20 F HA -0.138 4.390 4.527 0.002 0.000 0.298 20 F C 1.865 177.552 175.800 -0.189 0.000 1.096 20 F CA 1.180 59.116 58.000 -0.107 0.000 1.275 20 F CB 0.014 38.974 39.000 -0.067 0.000 1.008 20 F HN -0.155 nan 8.300 nan 0.000 0.480 21 I N 0.907 121.162 120.570 -0.526 0.000 2.286 21 I HA -0.206 3.966 4.170 0.003 0.000 0.245 21 I C 2.633 178.441 176.117 -0.514 0.000 1.104 21 I CA 1.871 62.785 61.300 -0.643 0.000 1.397 21 I CB -1.911 35.729 38.000 -0.600 0.000 1.072 21 I HN 0.316 nan 8.210 nan 0.000 0.417 22 T N -0.263 113.993 114.554 -0.497 0.000 2.788 22 T HA -0.157 4.195 4.350 0.003 0.000 0.268 22 T C 2.000 176.565 174.700 -0.226 0.000 1.044 22 T CA 0.804 62.688 62.100 -0.359 0.000 1.139 22 T CB -0.744 67.923 68.868 -0.335 0.000 0.867 22 T HN 0.079 nan 8.240 nan 0.000 0.454 23 L N 0.607 121.700 121.223 -0.216 0.000 2.042 23 L HA 0.111 4.453 4.340 0.003 0.000 0.210 23 L C 2.421 179.205 176.870 -0.144 0.000 1.076 23 L CA 1.339 56.099 54.840 -0.133 0.000 0.749 23 L CB -1.048 40.949 42.059 -0.103 0.000 0.893 23 L HN 0.320 nan 8.230 nan 0.000 0.432 24 L N -1.060 119.986 121.223 -0.296 0.000 2.093 24 L HA -0.159 4.183 4.340 0.003 0.000 0.208 24 L C 2.646 179.443 176.870 -0.122 0.000 1.085 24 L CA 1.486 56.184 54.840 -0.235 0.000 0.755 24 L CB -0.491 41.319 42.059 -0.415 0.000 0.904 24 L HN 0.124 nan 8.230 nan 0.000 0.435 25 R N -0.212 120.185 120.500 -0.171 0.000 2.073 25 R HA -0.158 4.184 4.340 0.003 0.000 0.234 25 R C 1.924 178.176 176.300 -0.080 0.000 1.134 25 R CA 1.900 57.923 56.100 -0.128 0.000 0.952 25 R CB -0.329 29.877 30.300 -0.156 0.000 0.850 25 R HN 0.433 nan 8.270 nan 0.000 0.433 26 D N -0.833 119.529 120.400 -0.064 0.000 2.088 26 D HA -0.229 4.413 4.640 0.003 0.000 0.191 26 D C 1.638 177.924 176.300 -0.023 0.000 0.992 26 D CA 1.501 55.480 54.000 -0.035 0.000 0.831 26 D CB -0.725 40.070 40.800 -0.009 0.000 0.973 26 D HN 0.224 nan 8.370 nan 0.000 0.447 27 Y N 1.270 121.527 120.300 -0.072 0.000 2.114 27 Y HA -0.248 4.303 4.550 0.003 0.000 0.282 27 Y C 2.280 178.147 175.900 -0.054 0.000 1.165 27 Y CA 1.408 59.477 58.100 -0.052 0.000 1.148 27 Y CB -0.364 38.068 38.460 -0.046 0.000 0.972 27 Y HN -0.160 nan 8.280 nan 0.000 0.504 28 V N 0.489 120.469 119.914 0.111 0.000 3.078 28 V HA -0.110 4.012 4.120 0.003 0.000 0.265 28 V C 0.633 176.683 176.094 -0.074 0.000 1.122 28 V CA 1.105 63.430 62.300 0.043 0.000 1.141 28 V CB -0.868 30.997 31.823 0.069 0.000 0.735 28 V HN 0.539 nan 8.190 nan 0.000 0.498 29 S N 0.301 115.934 115.700 -0.112 0.000 2.457 29 S HA 0.509 4.981 4.470 0.003 0.000 0.289 29 S C 0.178 174.691 174.600 -0.144 0.000 1.163 29 S CA -0.126 57.997 58.200 -0.128 0.000 1.078 29 S CB 1.482 64.592 63.200 -0.151 0.000 0.987 29 S HN 0.501 nan 8.310 nan 0.000 0.482 30 S N 2.550 118.179 115.700 -0.118 0.000 2.606 30 S HA 0.401 4.873 4.470 0.003 0.000 0.257 30 S C 1.303 175.864 174.600 -0.065 0.000 1.327 30 S CA -0.242 57.904 58.200 -0.090 0.000 0.984 30 S CB -0.085 63.087 63.200 -0.046 0.000 0.941 30 S HN 1.120 nan 8.310 nan 0.000 0.576 31 G N 0.026 108.822 108.800 -0.006 0.000 2.776 31 G HA2 0.204 4.166 3.960 0.003 0.000 0.209 31 G HA3 0.204 4.166 3.960 0.003 0.000 0.209 31 G C 0.273 175.288 174.900 0.191 0.000 1.145 31 G CA -0.145 45.003 45.100 0.080 0.000 0.791 31 G HN 0.618 nan 8.290 nan 0.000 0.530 32 S N -0.522 115.245 115.700 0.113 0.000 2.652 32 S HA 0.754 5.226 4.470 0.003 0.000 0.270 32 S C -0.887 173.775 174.600 0.105 0.000 1.243 32 S CA -0.189 58.134 58.200 0.205 0.000 0.999 32 S CB 1.117 64.423 63.200 0.176 0.000 0.973 32 S HN 0.112 nan 8.310 nan 0.000 0.544 33 F N 0.035 119.988 119.950 0.005 0.000 2.664 33 F HA 0.619 5.147 4.527 0.003 0.000 0.317 33 F C 0.125 175.894 175.800 -0.050 0.000 1.108 33 F CA -0.805 57.183 58.000 -0.020 0.000 0.957 33 F CB 1.931 40.925 39.000 -0.009 0.000 1.365 33 F HN 0.472 nan 8.300 nan 0.000 0.475 34 S N 1.355 117.142 115.700 0.145 0.000 2.736 34 S HA 0.365 4.837 4.470 0.003 0.000 0.285 34 S C -0.575 174.072 174.600 0.078 0.000 1.163 34 S CA -0.568 57.658 58.200 0.042 0.000 1.025 34 S CB 0.196 63.345 63.200 -0.084 0.000 1.030 34 S HN 0.718 nan 8.310 nan 0.000 0.486 35 N N 3.441 122.186 118.700 0.075 0.000 2.708 35 N HA -0.145 4.596 4.740 0.003 0.000 0.249 35 N C -0.154 175.416 175.510 0.100 0.000 1.097 35 N CA 1.451 54.545 53.050 0.074 0.000 0.710 35 N CB -0.549 37.983 38.487 0.075 0.000 1.032 35 N HN 0.904 nan 8.380 nan 0.000 0.551 36 E N -2.950 117.340 120.200 0.150 0.000 4.223 36 E HA -0.188 4.164 4.350 0.003 0.000 0.379 36 E C 0.040 176.872 176.600 0.388 0.000 0.610 36 E CA 0.940 57.464 56.400 0.207 0.000 1.397 36 E CB -1.293 28.469 29.700 0.102 0.000 1.803 36 E HN 0.594 nan 8.360 nan 0.000 0.385 37 I N 2.278 123.011 120.570 0.271 0.000 2.377 37 I HA 0.264 4.436 4.170 0.003 0.000 0.293 37 I C -2.266 173.789 176.117 -0.104 0.000 0.987 37 I CA -2.147 59.222 61.300 0.114 0.000 1.185 37 I CB 1.284 39.315 38.000 0.051 0.000 1.341 37 I HN -0.295 nan 8.210 nan 0.000 0.455 38 P HA -0.003 nan 4.420 nan 0.000 0.266 38 P C -0.948 176.151 177.300 -0.335 0.000 1.186 38 P CA -0.001 62.706 63.100 -0.655 0.000 0.767 38 P CB 0.435 31.857 31.700 -0.463 0.000 0.820 39 L N 3.118 124.158 121.223 -0.304 0.000 2.342 39 L HA 0.428 4.770 4.340 0.003 0.000 0.271 39 L C -0.068 176.777 176.870 -0.043 0.000 1.008 39 L CA -0.602 54.161 54.840 -0.128 0.000 0.818 39 L CB 1.170 43.188 42.059 -0.070 0.000 1.296 39 L HN 0.292 nan 8.230 nan 0.000 0.427 40 L N 2.296 123.537 121.223 0.031 0.000 2.456 40 L HA 0.427 4.769 4.340 0.003 0.000 0.257 40 L C 0.703 177.616 176.870 0.071 0.000 1.162 40 L CA -0.741 54.121 54.840 0.038 0.000 0.808 40 L CB 0.512 42.614 42.059 0.071 0.000 1.136 40 L HN 0.547 nan 8.230 nan 0.000 0.466 41 R N 0.758 121.248 120.500 -0.017 0.000 2.784 41 R HA 0.066 4.408 4.340 0.003 0.000 0.266 41 R C -0.387 175.827 176.300 -0.142 0.000 1.044 41 R CA -0.327 55.722 56.100 -0.086 0.000 1.151 41 R CB 0.184 30.411 30.300 -0.121 0.000 1.037 41 R HN 0.518 nan 8.270 nan 0.000 0.478 42 Q N 0.502 120.092 119.800 -0.350 0.000 2.421 42 Q HA 0.011 4.353 4.340 0.003 0.000 0.255 42 Q C 1.054 176.902 176.000 -0.253 0.000 1.013 42 Q CA 0.188 55.707 55.803 -0.473 0.000 0.895 42 Q CB 0.824 29.100 28.738 -0.771 0.000 1.271 42 Q HN 0.773 nan 8.270 nan 0.000 0.460 43 S N 0.195 115.786 115.700 -0.182 0.000 2.500 43 S HA -0.170 4.302 4.470 0.003 0.000 0.239 43 S C 1.765 176.285 174.600 -0.133 0.000 0.989 43 S CA 1.415 59.537 58.200 -0.130 0.000 0.951 43 S CB -0.601 62.549 63.200 -0.084 0.000 0.759 43 S HN 0.825 nan 8.310 nan 0.000 0.523 44 T N 0.299 114.757 114.554 -0.159 0.000 2.962 44 T HA 0.167 4.519 4.350 0.003 0.000 0.270 44 T C 0.886 175.508 174.700 -0.131 0.000 1.088 44 T CA 0.049 62.068 62.100 -0.135 0.000 1.127 44 T CB -0.995 67.784 68.868 -0.148 0.000 0.883 44 T HN 0.499 nan 8.240 nan 0.000 0.493 45 I N 3.321 123.799 120.570 -0.153 0.000 2.906 45 I HA 0.062 4.234 4.170 0.003 0.000 0.302 45 I C -2.015 174.019 176.117 -0.138 0.000 1.220 45 I CA -1.390 59.822 61.300 -0.147 0.000 1.441 45 I CB 0.118 38.017 38.000 -0.168 0.000 1.336 45 I HN 0.168 nan 8.210 nan 0.000 0.565 46 P HA 0.032 nan 4.420 nan 0.000 0.272 46 P C 0.818 178.029 177.300 -0.147 0.000 1.223 46 P CA -0.376 62.658 63.100 -0.109 0.000 0.784 46 P CB 0.714 32.361 31.700 -0.088 0.000 0.923 47 V N 1.003 120.842 119.914 -0.125 0.000 2.720 47 V HA -0.193 3.929 4.120 0.003 0.000 0.256 47 V C 1.974 177.891 176.094 -0.294 0.000 1.082 47 V CA 2.071 64.289 62.300 -0.136 0.000 1.101 47 V CB -1.125 30.700 31.823 0.003 0.000 0.693 47 V HN 0.564 nan 8.190 nan 0.000 0.479 48 S N -1.027 114.486 115.700 -0.311 0.000 2.371 48 S HA -0.107 4.365 4.470 0.003 0.000 0.224 48 S C 0.840 175.275 174.600 -0.276 0.000 1.029 48 S CA 0.389 58.314 58.200 -0.458 0.000 0.978 48 S CB -0.367 62.736 63.200 -0.162 0.000 0.833 48 S HN 0.700 nan 8.310 nan 0.000 0.466 49 D N 0.822 121.128 120.400 -0.155 0.000 2.973 49 D HA 0.011 4.653 4.640 0.003 0.000 0.214 49 D C 0.621 176.927 176.300 0.010 0.000 1.079 49 D CA 0.522 54.476 54.000 -0.077 0.000 0.797 49 D CB 0.343 41.090 40.800 -0.090 0.000 1.168 49 D HN 0.267 nan 8.370 nan 0.000 0.515 50 A N 3.730 126.553 122.820 0.005 0.000 2.261 50 A HA -0.027 4.295 4.320 0.003 0.000 0.208 50 A C 0.861 178.540 177.584 0.157 0.000 1.223 50 A CA 0.550 52.582 52.037 -0.009 0.000 0.833 50 A CB 0.121 19.075 19.000 -0.076 0.000 0.830 50 A HN 0.691 nan 8.150 nan 0.000 0.483 51 Q N -1.699 118.217 119.800 0.194 0.000 2.023 51 Q HA 0.118 4.460 4.340 0.003 0.000 0.221 51 Q C 1.145 177.213 176.000 0.113 0.000 0.806 51 Q CA -0.263 55.684 55.803 0.239 0.000 1.052 51 Q CB 0.571 29.402 28.738 0.156 0.000 1.229 51 Q HN 0.432 nan 8.270 nan 0.000 0.440 52 R N 0.148 120.644 120.500 -0.006 0.000 2.153 52 R HA 0.081 4.423 4.340 0.003 0.000 0.218 52 R C -0.396 175.512 176.300 -0.653 0.000 1.072 52 R CA 1.219 57.083 56.100 -0.393 0.000 0.990 52 R CB 0.352 30.280 30.300 -0.620 0.000 0.889 52 R HN -0.076 nan 8.270 nan 0.000 0.452 53 F N -1.141 118.685 119.950 -0.208 0.000 2.532 53 F HA 0.482 5.011 4.527 0.003 0.000 0.321 53 F C -0.475 175.160 175.800 -0.275 0.000 1.089 53 F CA -1.325 56.443 58.000 -0.388 0.000 0.926 53 F CB 1.937 40.431 39.000 -0.842 0.000 1.168 53 F HN -0.313 nan 8.300 nan 0.000 0.459 54 V N 4.466 124.388 119.914 0.013 0.000 2.628 54 V HA 0.705 4.827 4.120 0.003 0.000 0.306 54 V C -1.652 174.404 176.094 -0.063 0.000 1.045 54 V CA -0.680 61.551 62.300 -0.115 0.000 0.905 54 V CB 1.769 33.504 31.823 -0.146 0.000 0.997 54 V HN 0.566 nan 8.190 nan 0.000 0.436 55 L N 6.898 128.084 121.223 -0.061 0.000 2.305 55 L HA 0.623 4.965 4.340 0.003 0.000 0.284 55 L C -0.234 176.678 176.870 0.070 0.000 1.013 55 L CA -0.307 54.548 54.840 0.024 0.000 0.819 55 L CB 1.820 43.915 42.059 0.059 0.000 1.227 55 L HN 0.670 nan 8.230 nan 0.000 0.417 56 V N 0.779 120.768 119.914 0.125 0.000 2.398 56 V HA 0.668 4.790 4.120 0.003 0.000 0.286 56 V C -0.249 175.932 176.094 0.146 0.000 1.026 56 V CA -0.709 61.710 62.300 0.198 0.000 0.868 56 V CB 1.466 33.471 31.823 0.303 0.000 0.982 56 V HN 0.860 nan 8.190 nan 0.000 0.443 57 E N 4.582 124.848 120.200 0.111 0.000 2.155 57 E HA 0.548 4.899 4.350 0.003 0.000 0.264 57 E C -1.730 174.858 176.600 -0.020 0.000 0.886 57 E CA -0.861 55.568 56.400 0.049 0.000 0.752 57 E CB 1.691 31.421 29.700 0.051 0.000 1.133 57 E HN 0.663 nan 8.360 nan 0.000 0.414 58 L N 3.812 125.007 121.223 -0.046 0.000 2.295 58 L HA 0.456 4.798 4.340 0.003 0.000 0.285 58 L C -0.311 176.510 176.870 -0.081 0.000 1.035 58 L CA -0.374 54.407 54.840 -0.098 0.000 0.806 58 L CB 1.715 43.713 42.059 -0.103 0.000 1.214 58 L HN 0.592 nan 8.230 nan 0.000 0.426 59 T N 3.360 117.863 114.554 -0.085 0.000 2.879 59 T HA 0.425 4.777 4.350 0.003 0.000 0.290 59 T C -0.035 174.626 174.700 -0.065 0.000 0.993 59 T CA -0.832 61.229 62.100 -0.064 0.000 0.975 59 T CB 1.285 70.126 68.868 -0.045 0.000 0.981 59 T HN 0.680 nan 8.240 nan 0.000 0.439 60 N N 1.996 120.663 118.700 -0.055 0.000 2.418 60 N HA 0.132 4.874 4.740 0.003 0.000 0.283 60 N C 1.233 176.728 175.510 -0.026 0.000 1.267 60 N CA -0.872 52.148 53.050 -0.050 0.000 0.975 60 N CB 1.142 39.602 38.487 -0.044 0.000 1.167 60 N HN 0.657 nan 8.380 nan 0.000 0.581 61 Q N -0.844 118.945 119.800 -0.018 0.000 2.170 61 Q HA -0.072 4.270 4.340 0.003 0.000 0.203 61 Q C 1.675 177.687 176.000 0.020 0.000 0.976 61 Q CA 1.694 57.501 55.803 0.007 0.000 0.858 61 Q CB -0.523 28.233 28.738 0.030 0.000 0.907 61 Q HN 0.835 nan 8.270 nan 0.000 0.433 62 G N 0.007 108.823 108.800 0.026 0.000 2.848 62 G HA2 0.255 4.217 3.960 0.003 0.000 0.208 62 G HA3 0.255 4.217 3.960 0.003 0.000 0.208 62 G C 0.977 175.903 174.900 0.043 0.000 1.152 62 G CA 0.238 45.362 45.100 0.042 0.000 0.789 62 G HN 0.626 nan 8.290 nan 0.000 0.531 63 G N -0.025 108.789 108.800 0.023 0.000 2.225 63 G HA2 -0.263 3.699 3.960 0.003 0.000 0.254 63 G HA3 -0.263 3.699 3.960 0.003 0.000 0.254 63 G C 0.110 175.014 174.900 0.007 0.000 0.988 63 G CA 0.128 45.239 45.100 0.020 0.000 0.625 63 G HN 0.453 nan 8.290 nan 0.000 0.527 64 D N 1.103 121.505 120.400 0.004 0.000 2.455 64 D HA 0.517 5.159 4.640 0.003 0.000 0.241 64 D C 0.219 176.466 176.300 -0.090 0.000 1.138 64 D CA 0.915 54.875 54.000 -0.065 0.000 0.877 64 D CB 1.379 42.129 40.800 -0.085 0.000 1.187 64 D HN 0.160 nan 8.370 nan 0.000 0.451 65 S N 0.360 115.989 115.700 -0.120 0.000 2.541 65 S HA 0.703 5.175 4.470 0.003 0.000 0.280 65 S C -0.259 174.278 174.600 -0.104 0.000 1.112 65 S CA -0.793 57.353 58.200 -0.091 0.000 0.925 65 S CB 1.258 64.424 63.200 -0.055 0.000 1.067 65 S HN 0.445 nan 8.310 nan 0.000 0.479 66 I N -0.634 119.890 120.570 -0.076 0.000 2.865 66 I HA 0.802 4.974 4.170 0.003 0.000 0.302 66 I C -0.980 175.129 176.117 -0.013 0.000 1.140 66 I CA -0.548 60.721 61.300 -0.051 0.000 1.021 66 I CB 2.583 40.557 38.000 -0.044 0.000 1.233 66 I HN 0.388 nan 8.210 nan 0.000 0.427 67 T N 3.533 118.088 114.554 0.001 0.000 2.840 67 T HA 0.743 5.095 4.350 0.003 0.000 0.287 67 T C -0.348 174.442 174.700 0.151 0.000 0.991 67 T CA -0.493 61.654 62.100 0.078 0.000 0.964 67 T CB 1.476 70.425 68.868 0.135 0.000 0.954 67 T HN 0.863 nan 8.240 nan 0.000 0.438 68 A N 2.534 125.461 122.820 0.177 0.000 2.301 68 A HA 0.839 5.161 4.320 0.003 0.000 0.312 68 A C 0.158 177.870 177.584 0.214 0.000 1.182 68 A CA -0.815 51.345 52.037 0.204 0.000 0.826 68 A CB 0.552 19.630 19.000 0.130 0.000 1.134 68 A HN 0.997 nan 8.150 nan 0.000 0.501 69 A N 3.386 126.327 122.820 0.201 0.000 2.249 69 A HA 0.620 4.942 4.320 0.003 0.000 0.314 69 A C -0.239 177.378 177.584 0.056 0.000 1.290 69 A CA -0.417 51.629 52.037 0.016 0.000 0.893 69 A CB 0.029 18.865 19.000 -0.274 0.000 1.165 69 A HN 0.652 nan 8.150 nan 0.000 0.530 70 I N 2.065 122.696 120.570 0.101 0.000 2.392 70 I HA 0.228 4.400 4.170 0.003 0.000 0.295 70 I C -0.202 176.074 176.117 0.266 0.000 0.985 70 I CA -0.462 60.933 61.300 0.158 0.000 1.221 70 I CB 1.622 39.684 38.000 0.103 0.000 1.366 70 I HN 0.600 nan 8.210 nan 0.000 0.467 71 D N 5.224 125.785 120.400 0.268 0.000 2.316 71 D HA 0.077 4.719 4.640 0.003 0.000 0.245 71 D C 1.108 177.417 176.300 0.015 0.000 1.171 71 D CA -0.312 53.791 54.000 0.172 0.000 0.856 71 D CB 1.518 42.413 40.800 0.159 0.000 1.090 71 D HN 0.402 nan 8.370 nan 0.000 0.476 72 V N 2.358 122.238 119.914 -0.056 0.000 3.383 72 V HA -0.094 4.028 4.120 0.003 0.000 0.272 72 V C 1.480 177.542 176.094 -0.052 0.000 1.181 72 V CA 1.919 64.204 62.300 -0.025 0.000 1.171 72 V CB -1.217 30.610 31.823 0.006 0.000 0.800 72 V HN 0.659 nan 8.190 nan 0.000 0.515 73 T N -1.769 112.729 114.554 -0.093 0.000 3.037 73 T HA 0.097 4.449 4.350 0.003 0.000 0.252 73 T C 1.264 175.931 174.700 -0.057 0.000 1.073 73 T CA 0.764 62.813 62.100 -0.086 0.000 1.091 73 T CB -0.250 68.540 68.868 -0.129 0.000 0.935 73 T HN 0.675 nan 8.240 nan 0.000 0.488 74 N N 0.486 119.126 118.700 -0.100 0.000 2.082 74 N HA 0.195 4.936 4.740 0.003 0.000 0.228 74 N C 0.570 176.068 175.510 -0.019 0.000 1.341 74 N CA -0.238 52.738 53.050 -0.123 0.000 0.873 74 N CB -0.273 37.826 38.487 -0.647 0.000 1.137 74 N HN 0.364 nan 8.380 nan 0.000 0.505 75 L N 0.447 121.683 121.223 0.023 0.000 3.865 75 L HA -0.250 4.092 4.340 0.003 0.000 0.408 75 L C -0.974 176.045 176.870 0.248 0.000 1.209 75 L CA 0.482 55.369 54.840 0.079 0.000 0.940 75 L CB -1.570 40.467 42.059 -0.037 0.000 1.971 75 L HN 0.130 nan 8.230 nan 0.000 0.899 76 Y N -0.697 119.631 120.300 0.046 0.000 2.335 76 Y HA 0.468 5.020 4.550 0.003 0.000 0.323 76 Y C 0.719 176.660 175.900 0.069 0.000 1.224 76 Y CA -1.263 56.863 58.100 0.044 0.000 1.241 76 Y CB 1.080 39.583 38.460 0.072 0.000 1.235 76 Y HN -0.272 nan 8.280 nan 0.000 0.492 77 V N 4.264 124.296 119.914 0.197 0.000 2.432 77 V HA 0.080 4.201 4.120 0.003 0.000 0.271 77 V C 0.840 177.038 176.094 0.174 0.000 1.046 77 V CA -0.139 62.253 62.300 0.153 0.000 0.945 77 V CB 0.690 32.575 31.823 0.104 0.000 0.992 77 V HN 0.760 nan 8.190 nan 0.000 0.471 78 V N 2.135 122.147 119.914 0.162 0.000 3.431 78 V HA 0.766 4.888 4.120 0.003 0.000 0.253 78 V C 0.618 176.773 176.094 0.101 0.000 1.184 78 V CA 0.743 63.138 62.300 0.159 0.000 1.104 78 V CB -0.195 31.728 31.823 0.167 0.000 0.799 78 V HN 1.006 nan 8.190 nan 0.000 0.462 79 A N 0.052 122.906 122.820 0.057 0.000 2.549 79 A HA 0.738 5.060 4.320 0.003 0.000 0.291 79 A C -1.577 176.073 177.584 0.110 0.000 1.034 79 A CA -0.276 51.717 52.037 -0.074 0.000 0.655 79 A CB 0.764 19.447 19.000 -0.527 0.000 1.299 79 A HN 1.257 nan 8.150 nan 0.000 0.427 80 Y N -0.481 119.710 120.300 -0.181 0.000 2.562 80 Y HA 0.818 5.370 4.550 0.003 0.000 0.345 80 Y C -0.664 174.894 175.900 -0.570 0.000 1.045 80 Y CA -1.038 56.917 58.100 -0.240 0.000 1.028 80 Y CB 1.571 39.953 38.460 -0.131 0.000 1.297 80 Y HN 0.801 nan 8.280 nan 0.000 0.463 81 Q N 2.889 122.166 119.800 -0.871 0.000 2.312 81 Q HA 0.808 5.150 4.340 0.003 0.000 0.263 81 Q C -1.870 173.927 176.000 -0.338 0.000 0.995 81 Q CA -0.753 54.489 55.803 -0.935 0.000 0.853 81 Q CB 1.990 29.840 28.738 -1.479 0.000 1.300 81 Q HN 1.142 nan 8.270 nan 0.000 0.448 82 A N 2.903 125.599 122.820 -0.207 0.000 2.411 82 A HA 0.700 5.022 4.320 0.003 0.000 0.285 82 A C 0.415 177.943 177.584 -0.094 0.000 1.129 82 A CA 0.252 52.243 52.037 -0.076 0.000 0.736 82 A CB 0.680 19.717 19.000 0.063 0.000 1.186 82 A HN 1.253 nan 8.150 nan 0.000 0.445 83 G N 2.844 111.580 108.800 -0.107 0.000 2.561 83 G HA2 -0.294 3.668 3.960 0.003 0.000 0.289 83 G HA3 -0.294 3.668 3.960 0.003 0.000 0.289 83 G C 0.410 175.266 174.900 -0.074 0.000 1.169 83 G CA 1.156 46.214 45.100 -0.071 0.000 0.980 83 G HN 1.557 nan 8.290 nan 0.000 0.550 84 D N 0.717 121.082 120.400 -0.059 0.000 2.368 84 D HA 0.251 4.893 4.640 0.003 0.000 0.218 84 D C 0.744 176.974 176.300 -0.118 0.000 1.112 84 D CA 0.405 54.364 54.000 -0.068 0.000 0.834 84 D CB 0.194 40.972 40.800 -0.036 0.000 0.953 84 D HN 0.455 nan 8.370 nan 0.000 0.505 85 Q N 0.073 119.776 119.800 -0.161 0.000 2.226 85 Q HA 0.551 4.893 4.340 0.003 0.000 0.256 85 Q C -0.851 174.847 176.000 -0.502 0.000 0.962 85 Q CA -0.487 55.131 55.803 -0.308 0.000 0.887 85 Q CB 2.245 30.852 28.738 -0.218 0.000 1.282 85 Q HN 0.079 nan 8.270 nan 0.000 0.449 86 S N 0.945 116.182 115.700 -0.771 0.000 2.548 86 S HA 0.677 5.149 4.470 0.003 0.000 0.276 86 S C -1.893 172.036 174.600 -1.118 0.000 1.129 86 S CA -0.445 57.261 58.200 -0.823 0.000 0.931 86 S CB 0.538 63.511 63.200 -0.378 0.000 1.068 86 S HN 0.402 nan 8.310 nan 0.000 0.480 87 Y N 2.962 122.733 120.300 -0.883 0.000 2.361 87 Y HA 0.591 5.143 4.550 0.003 0.000 0.337 87 Y C -0.738 174.744 175.900 -0.696 0.000 0.965 87 Y CA -0.853 56.851 58.100 -0.660 0.000 1.091 87 Y CB 1.081 39.105 38.460 -0.726 0.000 1.182 87 Y HN 0.541 nan 8.280 nan 0.000 0.450 88 F N 3.400 123.308 119.950 -0.071 0.000 2.436 88 F HA 0.509 5.038 4.527 0.003 0.000 0.340 88 F C -0.373 175.387 175.800 -0.067 0.000 1.113 88 F CA -0.919 57.058 58.000 -0.038 0.000 1.022 88 F CB 1.007 39.980 39.000 -0.046 0.000 1.128 88 F HN 0.237 nan 8.300 nan 0.000 0.466 89 L N 3.357 124.624 121.223 0.072 0.000 2.439 89 L HA 0.277 4.619 4.340 0.003 0.000 0.269 89 L C 0.846 177.729 176.870 0.022 0.000 1.179 89 L CA 0.057 54.876 54.840 -0.035 0.000 0.828 89 L CB 0.239 42.320 42.059 0.036 0.000 1.106 89 L HN 0.550 nan 8.230 nan 0.000 0.467 90 R N 1.333 121.809 120.500 -0.040 0.000 2.811 90 R HA -0.020 4.322 4.340 0.003 0.000 0.265 90 R C -0.326 176.015 176.300 0.068 0.000 1.026 90 R CA 0.039 56.149 56.100 0.016 0.000 1.142 90 R CB 0.121 30.428 30.300 0.013 0.000 1.027 90 R HN 0.690 nan 8.270 nan 0.000 0.465 91 D N -0.782 119.663 120.400 0.076 0.000 2.699 91 D HA -0.191 4.451 4.640 0.003 0.000 0.239 91 D C -0.911 175.468 176.300 0.131 0.000 1.136 91 D CA 1.344 55.403 54.000 0.099 0.000 0.668 91 D CB -1.139 39.726 40.800 0.107 0.000 1.060 91 D HN 0.607 nan 8.370 nan 0.000 0.429 92 A N -0.078 122.819 122.820 0.129 0.000 2.264 92 A HA 0.672 4.994 4.320 0.003 0.000 0.304 92 A C -2.046 175.626 177.584 0.147 0.000 1.100 92 A CA -1.193 50.946 52.037 0.169 0.000 0.839 92 A CB 0.542 19.659 19.000 0.195 0.000 1.121 92 A HN -0.048 nan 8.150 nan 0.000 0.496 93 P HA 0.243 nan 4.420 nan 0.000 0.268 93 P C -0.667 176.701 177.300 0.113 0.000 1.204 93 P CA 0.034 63.222 63.100 0.146 0.000 0.768 93 P CB 0.314 32.130 31.700 0.194 0.000 0.842 94 R N 2.253 122.797 120.500 0.073 0.000 2.502 94 R HA 0.346 4.688 4.340 0.003 0.000 0.292 94 R C 1.510 177.850 176.300 0.066 0.000 0.998 94 R CA 1.298 57.427 56.100 0.048 0.000 1.056 94 R CB -0.803 29.517 30.300 0.033 0.000 0.939 94 R HN 0.838 nan 8.270 nan 0.000 0.411 95 G N 1.345 110.169 108.800 0.041 0.000 2.136 95 G HA2 -0.321 3.641 3.960 0.003 0.000 0.242 95 G HA3 -0.321 3.641 3.960 0.003 0.000 0.242 95 G C 0.812 175.802 174.900 0.150 0.000 0.989 95 G CA 0.222 45.366 45.100 0.073 0.000 0.682 95 G HN 0.729 nan 8.290 nan 0.000 0.522 96 A N -0.157 122.718 122.820 0.091 0.000 1.970 96 A HA 0.310 4.632 4.320 0.003 0.000 0.216 96 A C 1.770 179.295 177.584 -0.098 0.000 1.170 96 A CA 1.948 54.058 52.037 0.123 0.000 0.645 96 A CB -0.191 18.889 19.000 0.134 0.000 0.816 96 A HN 0.572 nan 8.150 nan 0.000 0.447 97 E N -0.619 119.346 120.200 -0.392 0.000 2.472 97 E HA -0.080 4.272 4.350 0.003 0.000 0.200 97 E C 1.308 177.697 176.600 -0.353 0.000 1.046 97 E CA 1.279 57.227 56.400 -0.753 0.000 0.871 97 E CB 0.003 29.230 29.700 -0.788 0.000 0.806 97 E HN 0.632 nan 8.360 nan 0.000 0.533 98 T N -1.383 113.042 114.554 -0.215 0.000 3.033 98 T HA 0.037 4.389 4.350 0.003 0.000 0.248 98 T C 1.190 175.707 174.700 -0.305 0.000 1.040 98 T CA 0.361 62.295 62.100 -0.277 0.000 1.133 98 T CB 0.014 68.648 68.868 -0.390 0.000 0.895 98 T HN 0.295 nan 8.240 nan 0.000 0.465 99 H N -0.336 118.762 119.070 0.048 0.000 2.562 99 H HA 0.282 4.840 4.556 0.003 0.000 0.267 99 H C -0.099 175.323 175.328 0.157 0.000 0.959 99 H CA 0.013 56.138 56.048 0.128 0.000 1.204 99 H CB 0.395 30.315 29.762 0.263 0.000 1.430 99 H HN 0.150 nan 8.280 nan 0.000 0.545 100 L N 1.255 122.558 121.223 0.133 0.000 2.275 100 L HA 0.149 4.491 4.340 0.003 0.000 0.288 100 L C -0.336 176.559 176.870 0.042 0.000 1.046 100 L CA -0.264 54.529 54.840 -0.078 0.000 0.805 100 L CB -0.565 41.350 42.059 -0.240 0.000 1.193 100 L HN 0.183 nan 8.230 nan 0.000 0.426 101 F N 1.262 121.298 119.950 0.144 0.000 2.572 101 F HA -0.235 4.293 4.527 0.003 0.000 0.282 101 F C 0.712 176.552 175.800 0.067 0.000 1.047 101 F CA 0.482 58.528 58.000 0.077 0.000 1.022 101 F CB -1.562 37.445 39.000 0.012 0.000 1.226 101 F HN 0.546 nan 8.300 nan 0.000 0.827 102 T N -1.191 113.467 114.554 0.173 0.000 2.897 102 T HA 0.537 4.889 4.350 0.003 0.000 0.294 102 T C 1.072 175.817 174.700 0.075 0.000 1.004 102 T CA 0.010 62.167 62.100 0.096 0.000 1.106 102 T CB 1.774 70.668 68.868 0.043 0.000 0.949 102 T HN 1.611 nan 8.240 nan 0.000 0.520 103 G N 1.662 110.488 108.800 0.044 0.000 2.142 103 G HA2 -0.083 3.879 3.960 0.003 0.000 0.225 103 G HA3 -0.083 3.879 3.960 0.003 0.000 0.225 103 G C 0.095 175.004 174.900 0.016 0.000 1.015 103 G CA 0.080 45.194 45.100 0.024 0.000 0.716 103 G HN 1.617 nan 8.290 nan 0.000 0.508 104 T N -2.966 111.599 114.554 0.019 0.000 2.906 104 T HA 0.682 5.034 4.350 0.003 0.000 0.295 104 T C -0.131 174.545 174.700 -0.040 0.000 1.075 104 T CA 0.063 62.150 62.100 -0.021 0.000 1.005 104 T CB 2.138 70.983 68.868 -0.039 0.000 1.136 104 T HN 0.417 nan 8.240 nan 0.000 0.498 105 T N 3.716 118.214 114.554 -0.093 0.000 2.782 105 T HA 0.301 4.653 4.350 0.003 0.000 0.298 105 T C 0.491 175.101 174.700 -0.151 0.000 0.944 105 T CA -0.801 61.236 62.100 -0.105 0.000 1.001 105 T CB -0.150 68.651 68.868 -0.111 0.000 0.932 105 T HN 0.425 nan 8.240 nan 0.000 0.524 106 R N 2.411 122.875 120.500 -0.061 0.000 2.734 106 R HA 0.460 4.802 4.340 0.003 0.000 0.266 106 R C -0.097 176.156 176.300 -0.079 0.000 1.044 106 R CA -0.160 55.949 56.100 0.015 0.000 1.128 106 R CB -0.018 30.301 30.300 0.032 0.000 1.010 106 R HN 0.556 nan 8.270 nan 0.000 0.461 107 S N -0.085 115.584 115.700 -0.053 0.000 2.537 107 S HA 0.286 4.758 4.470 0.003 0.000 0.271 107 S C -1.111 173.507 174.600 0.031 0.000 1.148 107 S CA -0.887 57.265 58.200 -0.081 0.000 0.868 107 S CB 2.159 65.223 63.200 -0.227 0.000 1.115 107 S HN 0.457 nan 8.310 nan 0.000 0.461 108 S N 2.217 117.929 115.700 0.020 0.000 2.438 108 S HA 0.477 4.949 4.470 0.003 0.000 0.316 108 S C 0.017 174.578 174.600 -0.066 0.000 1.084 108 S CA -0.710 57.496 58.200 0.010 0.000 1.107 108 S CB 0.124 63.323 63.200 -0.002 0.000 0.981 108 S HN 0.506 nan 8.310 nan 0.000 0.466 109 L N 4.096 125.218 121.223 -0.169 0.000 2.461 109 L HA 0.217 4.559 4.340 0.003 0.000 0.272 109 L C -1.520 175.079 176.870 -0.451 0.000 1.197 109 L CA -1.591 52.986 54.840 -0.438 0.000 0.836 109 L CB 0.131 41.646 42.059 -0.907 0.000 1.105 109 L HN 0.401 nan 8.230 nan 0.000 0.477 110 P HA -0.025 nan 4.420 nan 0.000 0.242 110 P C -0.772 176.437 177.300 -0.151 0.000 1.197 110 P CA 0.711 63.662 63.100 -0.249 0.000 0.765 110 P CB 0.004 31.525 31.700 -0.298 0.000 0.936 111 F N -1.338 118.520 119.950 -0.155 0.000 2.563 111 F HA 0.621 5.150 4.527 0.003 0.000 0.316 111 F C -0.265 175.555 175.800 0.033 0.000 1.076 111 F CA -2.306 55.686 58.000 -0.013 0.000 0.921 111 F CB 0.517 39.501 39.000 -0.026 0.000 1.209 111 F HN -0.296 nan 8.300 nan 0.000 0.462 112 N N 0.183 119.040 118.700 0.261 0.000 2.508 112 N HA 0.355 5.097 4.740 0.003 0.000 0.285 112 N C 0.801 176.434 175.510 0.205 0.000 1.144 112 N CA -0.571 52.583 53.050 0.173 0.000 0.978 112 N CB 1.309 39.871 38.487 0.125 0.000 1.180 112 N HN 1.003 nan 8.380 nan 0.000 0.484 113 G N -0.538 108.327 108.800 0.108 0.000 2.740 113 G HA2 -0.119 3.843 3.960 0.003 0.000 0.208 113 G HA3 -0.119 3.843 3.960 0.003 0.000 0.208 113 G C 0.262 175.035 174.900 -0.211 0.000 1.148 113 G CA 0.519 45.609 45.100 -0.017 0.000 0.795 113 G HN 0.854 nan 8.290 nan 0.000 0.526 114 S N -1.178 114.441 115.700 -0.136 0.000 2.576 114 S HA 0.247 4.719 4.470 0.003 0.000 0.276 114 S C 0.915 175.440 174.600 -0.125 0.000 1.339 114 S CA -0.677 57.406 58.200 -0.195 0.000 1.039 114 S CB 0.780 63.949 63.200 -0.050 0.000 0.902 114 S HN 0.320 nan 8.310 nan 0.000 0.516 115 Y N 1.816 122.087 120.300 -0.049 0.000 2.207 115 Y HA -0.043 4.509 4.550 0.003 0.000 0.287 115 Y C -0.663 175.209 175.900 -0.046 0.000 1.156 115 Y CA 1.196 59.263 58.100 -0.055 0.000 1.182 115 Y CB -1.591 36.831 38.460 -0.063 0.000 0.979 115 Y HN 0.562 nan 8.280 nan 0.000 0.521 116 P HA -0.126 nan 4.420 nan 0.000 0.217 116 P C 0.860 178.196 177.300 0.059 0.000 1.151 116 P CA 1.874 65.009 63.100 0.059 0.000 0.828 116 P CB 0.087 31.816 31.700 0.049 0.000 0.788 117 D N -1.603 118.851 120.400 0.090 0.000 2.149 117 D HA -0.099 4.543 4.640 0.003 0.000 0.201 117 D C 1.746 178.150 176.300 0.173 0.000 0.972 117 D CA 0.675 54.767 54.000 0.153 0.000 0.835 117 D CB -0.529 40.399 40.800 0.213 0.000 0.966 117 D HN -0.166 nan 8.370 nan 0.000 0.476 118 L N 1.105 122.378 121.223 0.083 0.000 2.017 118 L HA -0.062 4.280 4.340 0.003 0.000 0.208 118 L C 1.978 178.828 176.870 -0.034 0.000 1.073 118 L CA 1.701 56.507 54.840 -0.057 0.000 0.745 118 L CB -0.835 41.201 42.059 -0.038 0.000 0.894 118 L HN 0.122 nan 8.230 nan 0.000 0.432 119 E N -1.220 118.991 120.200 0.018 0.000 2.265 119 E HA -0.234 4.118 4.350 0.003 0.000 0.196 119 E C 2.258 178.857 176.600 -0.001 0.000 0.996 119 E CA 0.499 56.906 56.400 0.010 0.000 0.832 119 E CB -0.062 29.632 29.700 -0.010 0.000 0.756 119 E HN 0.348 nan 8.360 nan 0.000 0.491 120 R N -0.083 120.397 120.500 -0.034 0.000 2.083 120 R HA -0.170 4.172 4.340 0.003 0.000 0.237 120 R C 1.644 177.776 176.300 -0.280 0.000 1.137 120 R CA 1.529 57.531 56.100 -0.164 0.000 0.951 120 R CB -0.043 30.109 30.300 -0.248 0.000 0.851 120 R HN 0.257 nan 8.270 nan 0.000 0.434 121 Y N -1.567 118.698 120.300 -0.059 0.000 2.448 121 Y HA 0.148 4.700 4.550 0.003 0.000 0.289 121 Y C 2.019 177.856 175.900 -0.106 0.000 1.114 121 Y CA 0.754 58.807 58.100 -0.078 0.000 1.235 121 Y CB 0.312 38.698 38.460 -0.123 0.000 1.045 121 Y HN 0.153 nan 8.280 nan 0.000 0.554 122 A N -0.315 122.504 122.820 -0.002 0.000 2.252 122 A HA 0.539 4.861 4.320 0.003 0.000 0.213 122 A C 1.231 178.801 177.584 -0.023 0.000 1.188 122 A CA 0.620 52.633 52.037 -0.039 0.000 0.863 122 A CB -0.506 18.435 19.000 -0.098 0.000 0.893 122 A HN 0.406 nan 8.150 nan 0.000 0.495 123 G N -0.718 108.086 108.800 0.007 0.000 2.730 123 G HA2 -0.037 3.925 3.960 0.003 0.000 0.686 123 G HA3 -0.037 3.925 3.960 0.003 0.000 0.686 123 G C -0.734 174.243 174.900 0.129 0.000 1.343 123 G CA -0.462 44.670 45.100 0.054 0.000 0.826 123 G HN 0.669 nan 8.290 nan 0.000 0.582 124 H N 0.721 119.748 119.070 -0.071 0.000 3.231 124 H HA 0.060 4.618 4.556 0.003 0.000 0.280 124 H C 2.064 177.328 175.328 -0.107 0.000 0.901 124 H CA 0.790 56.788 56.048 -0.084 0.000 1.414 124 H CB 0.400 30.116 29.762 -0.076 0.000 1.433 124 H HN 0.733 nan 8.280 nan 0.000 0.549 125 R N 2.418 122.882 120.500 -0.059 0.000 2.328 125 R HA -0.108 4.233 4.340 0.003 0.000 0.207 125 R C 0.173 176.394 176.300 -0.132 0.000 1.056 125 R CA 1.371 57.396 56.100 -0.125 0.000 1.016 125 R CB 0.073 30.239 30.300 -0.224 0.000 0.872 125 R HN 0.540 nan 8.270 nan 0.000 0.471 126 D N 0.126 120.475 120.400 -0.085 0.000 2.328 126 D HA -0.076 4.566 4.640 0.003 0.000 0.226 126 D C 0.733 176.997 176.300 -0.060 0.000 1.066 126 D CA 0.187 54.139 54.000 -0.080 0.000 0.861 126 D CB 0.308 41.073 40.800 -0.059 0.000 0.912 126 D HN 0.451 nan 8.370 nan 0.000 0.521 127 Q N -0.336 119.430 119.800 -0.056 0.000 2.127 127 Q HA 0.350 4.692 4.340 0.003 0.000 0.222 127 Q C -0.074 175.873 176.000 -0.088 0.000 0.794 127 Q CA -0.137 55.628 55.803 -0.064 0.000 1.010 127 Q CB 1.574 30.283 28.738 -0.049 0.000 1.170 127 Q HN 0.278 nan 8.270 nan 0.000 0.479 128 I N 2.748 123.251 120.570 -0.112 0.000 2.330 128 I HA 0.309 4.481 4.170 0.003 0.000 0.286 128 I C -2.331 173.669 176.117 -0.195 0.000 1.025 128 I CA -2.178 59.043 61.300 -0.132 0.000 1.197 128 I CB 1.023 38.948 38.000 -0.125 0.000 1.358 128 I HN -0.204 nan 8.210 nan 0.000 0.467 129 P HA 0.126 nan 4.420 nan 0.000 0.268 129 P C -0.839 176.249 177.300 -0.353 0.000 1.208 129 P CA -0.169 62.765 63.100 -0.276 0.000 0.777 129 P CB 0.607 32.195 31.700 -0.186 0.000 0.875 130 L N 1.267 122.132 121.223 -0.597 0.000 2.301 130 L HA 0.892 5.234 4.340 0.003 0.000 0.264 130 L C 0.822 177.430 176.870 -0.437 0.000 1.016 130 L CA -0.168 54.297 54.840 -0.626 0.000 0.821 130 L CB 1.030 42.448 42.059 -1.067 0.000 1.346 130 L HN 0.740 nan 8.230 nan 0.000 0.429 131 G N 0.215 108.933 108.800 -0.137 0.000 2.362 131 G HA2 0.110 4.072 3.960 0.003 0.000 0.288 131 G HA3 0.110 4.072 3.960 0.003 0.000 0.288 131 G C -0.113 174.778 174.900 -0.014 0.000 1.305 131 G CA -0.161 44.978 45.100 0.064 0.000 0.910 131 G HN 0.439 nan 8.290 nan 0.000 0.518 132 I N 0.399 120.965 120.570 -0.006 0.000 2.353 132 I HA 0.087 4.259 4.170 0.003 0.000 0.248 132 I C 2.091 178.137 176.117 -0.118 0.000 1.119 132 I CA 1.995 63.245 61.300 -0.084 0.000 1.417 132 I CB -0.247 37.698 38.000 -0.092 0.000 1.078 132 I HN 0.481 nan 8.210 nan 0.000 0.421 133 D N -0.038 120.331 120.400 -0.052 0.000 2.117 133 D HA -0.201 4.441 4.640 0.003 0.000 0.197 133 D C 2.162 178.429 176.300 -0.055 0.000 0.987 133 D CA 1.182 55.165 54.000 -0.028 0.000 0.829 133 D CB -0.245 40.593 40.800 0.063 0.000 0.961 133 D HN 0.351 nan 8.370 nan 0.000 0.460 134 Q N 0.020 119.780 119.800 -0.066 0.000 2.119 134 Q HA -0.036 4.306 4.340 0.003 0.000 0.201 134 Q C 2.039 177.985 176.000 -0.091 0.000 0.972 134 Q CA 0.335 56.088 55.803 -0.084 0.000 0.847 134 Q CB -0.360 28.309 28.738 -0.114 0.000 0.903 134 Q HN 0.167 nan 8.270 nan 0.000 0.433 135 L N 0.156 121.322 121.223 -0.095 0.000 2.017 135 L HA -0.123 4.219 4.340 0.003 0.000 0.208 135 L C 1.845 178.654 176.870 -0.101 0.000 1.073 135 L CA 1.604 56.387 54.840 -0.095 0.000 0.745 135 L CB -0.564 41.438 42.059 -0.096 0.000 0.894 135 L HN 0.264 nan 8.230 nan 0.000 0.432 136 I N -1.315 119.187 120.570 -0.113 0.000 2.142 136 I HA -0.302 3.870 4.170 0.003 0.000 0.240 136 I C 2.409 178.482 176.117 -0.074 0.000 1.078 136 I CA 0.949 62.184 61.300 -0.108 0.000 1.343 136 I CB -0.445 37.471 38.000 -0.141 0.000 1.046 136 I HN 0.306 nan 8.210 nan 0.000 0.405 137 Q N 0.475 120.238 119.800 -0.061 0.000 2.234 137 Q HA -0.155 4.187 4.340 0.003 0.000 0.206 137 Q C 2.401 178.364 176.000 -0.062 0.000 0.980 137 Q CA 1.421 57.197 55.803 -0.044 0.000 0.869 137 Q CB -0.409 28.308 28.738 -0.035 0.000 0.912 137 Q HN 0.411 nan 8.270 nan 0.000 0.436 138 S N -0.366 115.282 115.700 -0.086 0.000 2.383 138 S HA -0.074 4.398 4.470 0.003 0.000 0.227 138 S C 2.059 176.580 174.600 -0.132 0.000 1.026 138 S CA 0.906 59.037 58.200 -0.115 0.000 0.981 138 S CB -0.025 63.102 63.200 -0.123 0.000 0.818 138 S HN 0.169 nan 8.310 nan 0.000 0.472 139 V N 1.735 121.580 119.914 -0.114 0.000 2.261 139 V HA -0.182 3.940 4.120 0.003 0.000 0.246 139 V C 2.520 178.543 176.094 -0.119 0.000 1.047 139 V CA 2.176 64.403 62.300 -0.122 0.000 1.015 139 V CB -1.479 30.283 31.823 -0.102 0.000 0.642 139 V HN 0.487 nan 8.190 nan 0.000 0.446 140 T N 0.625 115.140 114.554 -0.066 0.000 2.720 140 T HA -0.188 4.164 4.350 0.003 0.000 0.268 140 T C 2.043 176.749 174.700 0.010 0.000 1.037 140 T CA 1.726 63.824 62.100 -0.003 0.000 1.144 140 T CB -0.485 68.419 68.868 0.060 0.000 0.864 140 T HN 0.570 nan 8.240 nan 0.000 0.444 141 A N 1.027 123.831 122.820 -0.027 0.000 1.930 141 A HA 0.096 4.418 4.320 0.003 0.000 0.217 141 A C 2.279 179.823 177.584 -0.068 0.000 1.175 141 A CA 1.034 53.054 52.037 -0.027 0.000 0.627 141 A CB -0.689 18.279 19.000 -0.052 0.000 0.815 141 A HN 0.479 nan 8.150 nan 0.000 0.443 142 L N -1.354 119.784 121.223 -0.143 0.000 2.240 142 L HA -0.053 4.289 4.340 0.003 0.000 0.211 142 L C 2.652 179.466 176.870 -0.094 0.000 1.106 142 L CA 1.110 55.842 54.840 -0.181 0.000 0.793 142 L CB -0.339 41.489 42.059 -0.385 0.000 0.927 142 L HN 0.369 nan 8.230 nan 0.000 0.446 143 R N 0.926 121.311 120.500 -0.191 0.000 2.075 143 R HA -0.079 4.263 4.340 0.003 0.000 0.232 143 R C 0.160 176.186 176.300 -0.457 0.000 1.126 143 R CA 1.246 57.113 56.100 -0.388 0.000 0.963 143 R CB -0.351 29.547 30.300 -0.671 0.000 0.858 143 R HN 0.072 nan 8.270 nan 0.000 0.435 144 F N 1.540 121.493 119.950 0.006 0.000 2.404 144 F HA 0.397 4.926 4.527 0.003 0.000 0.354 144 F C -1.713 174.094 175.800 0.012 0.000 1.122 144 F CA -2.676 55.330 58.000 0.011 0.000 1.080 144 F CB 1.277 40.278 39.000 0.001 0.000 1.131 144 F HN -0.048 nan 8.300 nan 0.000 0.471 145 P HA 0.255 nan 4.420 nan 0.000 0.263 145 P C 0.425 177.796 177.300 0.119 0.000 1.195 145 P CA 0.553 63.745 63.100 0.153 0.000 0.762 145 P CB 0.845 32.636 31.700 0.151 0.000 0.799 146 G N 1.554 110.404 108.800 0.083 0.000 2.010 146 G HA2 0.325 4.287 3.960 0.003 0.000 0.088 146 G HA3 0.325 4.287 3.960 0.003 0.000 0.088 146 G C 0.484 175.410 174.900 0.043 0.000 1.216 146 G CA 0.775 45.909 45.100 0.057 0.000 1.074 146 G HN 0.805 nan 8.290 nan 0.000 0.300 147 G N -0.086 108.736 108.800 0.036 0.000 2.561 147 G HA2 0.309 4.271 3.960 0.003 0.000 0.360 147 G HA3 0.309 4.271 3.960 0.003 0.000 0.360 147 G C 0.379 175.291 174.900 0.020 0.000 1.328 147 G CA 1.780 46.890 45.100 0.017 0.000 0.918 147 G HN 2.470 nan 8.290 nan 0.000 0.542 148 S N -4.174 111.536 115.700 0.016 0.000 2.588 148 S HA 0.645 5.117 4.470 0.003 0.000 0.269 148 S C 0.573 175.198 174.600 0.042 0.000 1.157 148 S CA 0.512 58.731 58.200 0.033 0.000 0.824 148 S CB 1.456 64.676 63.200 0.033 0.000 1.126 148 S HN 1.090 nan 8.310 nan 0.000 0.464 149 T N 1.195 115.791 114.554 0.070 0.000 2.720 149 T HA -0.103 4.249 4.350 0.003 0.000 0.268 149 T C 1.844 176.588 174.700 0.074 0.000 1.037 149 T CA 1.811 63.971 62.100 0.100 0.000 1.144 149 T CB -0.438 68.485 68.868 0.092 0.000 0.864 149 T HN 0.644 nan 8.240 nan 0.000 0.444 150 R N 0.328 120.875 120.500 0.077 0.000 2.103 150 R HA -0.141 4.201 4.340 0.003 0.000 0.242 150 R C 2.332 178.617 176.300 -0.025 0.000 1.142 150 R CA 1.874 57.995 56.100 0.035 0.000 0.960 150 R CB -0.469 29.852 30.300 0.036 0.000 0.858 150 R HN 0.314 nan 8.270 nan 0.000 0.439 151 T N 0.546 115.089 114.554 -0.018 0.000 2.857 151 T HA -0.103 4.249 4.350 0.003 0.000 0.266 151 T C 1.697 176.352 174.700 -0.074 0.000 1.048 151 T CA 1.153 63.226 62.100 -0.045 0.000 1.139 151 T CB -0.041 68.808 68.868 -0.033 0.000 0.874 151 T HN 0.406 nan 8.240 nan 0.000 0.455 152 Q N 0.622 120.395 119.800 -0.045 0.000 2.046 152 Q HA 0.024 4.366 4.340 0.003 0.000 0.200 152 Q C 2.765 178.715 176.000 -0.083 0.000 0.975 152 Q CA 1.370 57.151 55.803 -0.037 0.000 0.836 152 Q CB -0.295 28.514 28.738 0.117 0.000 0.896 152 Q HN 0.537 nan 8.270 nan 0.000 0.428 153 A N 1.287 123.962 122.820 -0.241 0.000 1.902 153 A HA -0.217 4.105 4.320 0.003 0.000 0.217 153 A C 2.041 179.464 177.584 -0.268 0.000 1.181 153 A CA 1.475 53.179 52.037 -0.556 0.000 0.623 153 A CB -0.528 18.007 19.000 -0.776 0.000 0.818 153 A HN 0.209 nan 8.150 nan 0.000 0.443 154 R N -0.241 120.153 120.500 -0.176 0.000 2.096 154 R HA -0.097 4.245 4.340 0.003 0.000 0.235 154 R C 2.201 178.427 176.300 -0.124 0.000 1.127 154 R CA 1.712 57.736 56.100 -0.126 0.000 0.968 154 R CB -0.218 30.024 30.300 -0.097 0.000 0.861 154 R HN 0.521 nan 8.270 nan 0.000 0.440 155 S N 0.644 116.261 115.700 -0.140 0.000 2.387 155 S HA -0.036 4.436 4.470 0.003 0.000 0.226 155 S C 1.855 176.364 174.600 -0.151 0.000 1.026 155 S CA 0.695 58.802 58.200 -0.154 0.000 0.972 155 S CB -0.032 63.049 63.200 -0.199 0.000 0.814 155 S HN 0.235 nan 8.310 nan 0.000 0.477 156 I N 1.748 122.231 120.570 -0.146 0.000 2.226 156 I HA -0.095 4.077 4.170 0.003 0.000 0.245 156 I C 2.151 178.238 176.117 -0.051 0.000 1.100 156 I CA 1.106 62.351 61.300 -0.092 0.000 1.374 156 I CB -1.294 36.700 38.000 -0.010 0.000 1.057 156 I HN 0.274 nan 8.210 nan 0.000 0.413 157 L N 0.219 121.407 121.223 -0.058 0.000 2.079 157 L HA -0.229 4.113 4.340 0.003 0.000 0.210 157 L C 2.543 179.410 176.870 -0.006 0.000 1.081 157 L CA 1.416 56.257 54.840 0.002 0.000 0.752 157 L CB -0.226 41.818 42.059 -0.025 0.000 0.896 157 L HN 0.163 nan 8.230 nan 0.000 0.433 158 I N -0.976 119.561 120.570 -0.055 0.000 2.233 158 I HA -0.287 3.885 4.170 0.003 0.000 0.243 158 I C 2.341 178.443 176.117 -0.025 0.000 1.093 158 I CA 0.958 62.219 61.300 -0.065 0.000 1.380 158 I CB -0.142 37.800 38.000 -0.096 0.000 1.067 158 I HN 0.179 nan 8.210 nan 0.000 0.413 159 L N 0.478 121.683 121.223 -0.030 0.000 2.012 159 L HA -0.249 4.093 4.340 0.003 0.000 0.210 159 L C 2.569 179.467 176.870 0.047 0.000 1.073 159 L CA 1.680 56.522 54.840 0.003 0.000 0.748 159 L CB -0.473 41.567 42.059 -0.031 0.000 0.891 159 L HN 0.241 nan 8.230 nan 0.000 0.431 160 I N -0.548 120.044 120.570 0.037 0.000 2.127 160 I HA -0.349 3.823 4.170 0.003 0.000 0.241 160 I C 2.647 178.817 176.117 0.089 0.000 1.075 160 I CA 1.519 62.848 61.300 0.049 0.000 1.334 160 I CB -0.296 37.718 38.000 0.023 0.000 1.040 160 I HN 0.360 nan 8.210 nan 0.000 0.405 161 Q N -0.151 119.712 119.800 0.105 0.000 2.167 161 Q HA -0.118 4.224 4.340 0.003 0.000 0.202 161 Q C 2.141 178.227 176.000 0.144 0.000 0.970 161 Q CA 1.246 57.119 55.803 0.117 0.000 0.855 161 Q CB 0.006 28.780 28.738 0.060 0.000 0.911 161 Q HN 0.563 nan 8.270 nan 0.000 0.438 162 M N -0.768 118.916 119.600 0.141 0.000 2.509 162 M HA 0.080 4.561 4.480 0.003 0.000 0.250 162 M C 1.354 177.852 176.300 0.329 0.000 1.132 162 M CA 0.698 56.136 55.300 0.229 0.000 1.080 162 M CB 0.437 33.126 32.600 0.147 0.000 1.408 162 M HN 0.186 nan 8.290 nan 0.000 0.484 163 I N -1.668 119.038 120.570 0.227 0.000 4.049 163 I HA -0.002 4.170 4.170 0.003 0.000 0.237 163 I C 2.220 178.390 176.117 0.089 0.000 1.076 163 I CA 0.218 61.646 61.300 0.213 0.000 1.610 163 I CB -0.421 37.712 38.000 0.221 0.000 1.544 163 I HN -0.018 nan 8.210 nan 0.000 0.458 164 S N 0.974 116.705 115.700 0.051 0.000 2.359 164 S HA -0.186 4.286 4.470 0.003 0.000 0.223 164 S C 1.806 176.363 174.600 -0.071 0.000 1.039 164 S CA 1.548 59.731 58.200 -0.028 0.000 1.042 164 S CB -0.340 62.842 63.200 -0.030 0.000 0.915 164 S HN 0.357 nan 8.310 nan 0.000 0.439 165 E N 1.273 121.480 120.200 0.011 0.000 2.153 165 E HA -0.042 4.310 4.350 0.003 0.000 0.194 165 E C 2.243 178.919 176.600 0.126 0.000 0.988 165 E CA 0.961 57.403 56.400 0.070 0.000 0.811 165 E CB -0.395 29.396 29.700 0.152 0.000 0.746 165 E HN 0.523 nan 8.360 nan 0.000 0.466 166 A N 1.348 124.246 122.820 0.131 0.000 1.968 166 A HA 0.035 4.357 4.320 0.003 0.000 0.217 166 A C 2.387 179.987 177.584 0.026 0.000 1.169 166 A CA 1.497 53.628 52.037 0.157 0.000 0.638 166 A CB -0.310 18.831 19.000 0.235 0.000 0.812 166 A HN 0.251 nan 8.150 nan 0.000 0.446 167 A N 0.110 122.893 122.820 -0.063 0.000 1.898 167 A HA -0.113 4.209 4.320 0.003 0.000 0.216 167 A C 2.248 179.723 177.584 -0.181 0.000 1.181 167 A CA 1.390 53.342 52.037 -0.143 0.000 0.620 167 A CB -0.361 18.543 19.000 -0.159 0.000 0.819 167 A HN 0.551 nan 8.150 nan 0.000 0.442 168 R N -2.057 118.273 120.500 -0.285 0.000 2.093 168 R HA 0.131 4.473 4.340 0.003 0.000 0.224 168 R C -0.530 175.398 176.300 -0.621 0.000 1.101 168 R CA 0.588 56.352 56.100 -0.560 0.000 0.979 168 R CB -0.076 29.555 30.300 -1.114 0.000 0.877 168 R HN 0.475 nan 8.270 nan 0.000 0.441 169 F N -0.364 119.572 119.950 -0.024 0.000 2.520 169 F HA 0.291 4.819 4.527 0.003 0.000 0.322 169 F C 0.813 176.664 175.800 0.085 0.000 1.103 169 F CA -0.976 57.048 58.000 0.040 0.000 0.926 169 F CB 1.814 40.827 39.000 0.022 0.000 1.154 169 F HN -0.198 nan 8.300 nan 0.000 0.453 170 N N 2.298 121.164 118.700 0.276 0.000 2.270 170 N HA -0.039 4.703 4.740 0.003 0.000 0.181 170 N C -1.414 174.242 175.510 0.244 0.000 1.016 170 N CA 0.664 53.860 53.050 0.244 0.000 0.870 170 N CB -0.452 38.098 38.487 0.105 0.000 0.979 170 N HN 0.391 nan 8.380 nan 0.000 0.431 171 P HA -0.072 nan 4.420 nan 0.000 0.222 171 P C 0.751 178.209 177.300 0.263 0.000 1.147 171 P CA 0.922 64.150 63.100 0.212 0.000 0.790 171 P CB 0.178 32.040 31.700 0.270 0.000 0.780 172 I N -1.878 118.860 120.570 0.279 0.000 2.429 172 I HA -0.102 4.070 4.170 0.003 0.000 0.247 172 I C 2.118 178.446 176.117 0.353 0.000 1.099 172 I CA 0.470 61.939 61.300 0.283 0.000 1.422 172 I CB -0.500 37.652 38.000 0.253 0.000 1.112 172 I HN -0.093 nan 8.210 nan 0.000 0.430 173 L N 0.585 122.034 121.223 0.376 0.000 2.012 173 L HA -0.183 4.159 4.340 0.003 0.000 0.210 173 L C 2.169 179.345 176.870 0.510 0.000 1.073 173 L CA 2.060 57.147 54.840 0.411 0.000 0.748 173 L CB -0.773 41.455 42.059 0.281 0.000 0.891 173 L HN 0.192 nan 8.230 nan 0.000 0.431 174 W N 0.289 121.737 121.300 0.247 0.000 2.374 174 W HA -0.117 4.546 4.660 0.004 0.000 0.288 174 W C 3.018 179.614 176.519 0.128 0.000 1.218 174 W CA 1.876 59.347 57.345 0.209 0.000 1.245 174 W CB -0.433 29.123 29.460 0.160 0.000 1.126 174 W HN 0.170 nan 8.180 nan 0.000 0.545 175 R N 0.047 120.736 120.500 0.315 0.000 2.062 175 R HA -0.062 4.280 4.340 0.003 0.000 0.229 175 R C 2.318 178.602 176.300 -0.028 0.000 1.128 175 R CA 1.656 57.809 56.100 0.089 0.000 0.960 175 R CB -0.628 29.693 30.300 0.034 0.000 0.855 175 R HN 0.047 nan 8.270 nan 0.000 0.432 176 A N 1.185 124.068 122.820 0.104 0.000 1.933 176 A HA -0.199 4.123 4.320 0.003 0.000 0.218 176 A C 2.174 179.759 177.584 0.002 0.000 1.175 176 A CA 1.429 53.513 52.037 0.077 0.000 0.628 176 A CB -0.631 18.464 19.000 0.157 0.000 0.814 176 A HN 0.343 nan 8.150 nan 0.000 0.444 177 R N -0.350 120.275 120.500 0.208 0.000 2.073 177 R HA -0.216 4.126 4.340 0.003 0.000 0.234 177 R C 2.462 178.772 176.300 0.017 0.000 1.134 177 R CA 1.953 58.179 56.100 0.209 0.000 0.952 177 R CB -0.397 30.043 30.300 0.233 0.000 0.850 177 R HN 0.778 nan 8.270 nan 0.000 0.433 178 Q N -0.504 119.265 119.800 -0.052 0.000 2.030 178 Q HA -0.227 4.115 4.340 0.003 0.000 0.204 178 Q C 1.792 177.631 176.000 -0.269 0.000 0.986 178 Q CA 1.928 57.616 55.803 -0.192 0.000 0.843 178 Q CB -0.304 28.269 28.738 -0.275 0.000 0.904 178 Q HN 0.478 nan 8.270 nan 0.000 0.420 179 Y N 0.476 120.680 120.300 -0.160 0.000 2.242 179 Y HA -0.152 4.400 4.550 0.004 0.000 0.291 179 Y C 2.205 178.085 175.900 -0.034 0.000 1.137 179 Y CA 1.126 59.162 58.100 -0.106 0.000 1.181 179 Y CB 0.008 38.371 38.460 -0.161 0.000 0.989 179 Y HN 0.159 nan 8.280 nan 0.000 0.527 180 I N -0.103 120.503 120.570 0.061 0.000 2.335 180 I HA -0.335 3.837 4.170 0.003 0.000 0.251 180 I C 1.946 178.073 176.117 0.017 0.000 1.129 180 I CA 0.993 62.300 61.300 0.010 0.000 1.402 180 I CB -0.318 37.626 38.000 -0.093 0.000 1.069 180 I HN 0.353 nan 8.210 nan 0.000 0.424 181 N N 0.659 119.355 118.700 -0.008 0.000 2.092 181 N HA -0.130 4.612 4.740 0.003 0.000 0.189 181 N C 1.975 177.479 175.510 -0.009 0.000 1.040 181 N CA 1.949 54.988 53.050 -0.017 0.000 0.845 181 N CB -0.291 38.164 38.487 -0.053 0.000 1.017 181 N HN 0.308 nan 8.380 nan 0.000 0.426 182 S N -0.415 115.267 115.700 -0.030 0.000 2.595 182 S HA 0.083 4.555 4.470 0.003 0.000 0.235 182 S C 1.467 176.098 174.600 0.052 0.000 0.974 182 S CA 0.841 59.035 58.200 -0.009 0.000 0.942 182 S CB -0.399 62.769 63.200 -0.054 0.000 0.766 182 S HN 0.491 nan 8.310 nan 0.000 0.536 183 G N 0.770 109.618 108.800 0.080 0.000 2.180 183 G HA2 -0.187 3.775 3.960 0.003 0.000 0.263 183 G HA3 -0.187 3.775 3.960 0.003 0.000 0.263 183 G C 0.299 175.288 174.900 0.149 0.000 0.989 183 G CA 0.294 45.465 45.100 0.117 0.000 0.692 183 G HN 1.267 nan 8.290 nan 0.000 0.526 184 A N -0.596 122.344 122.820 0.201 0.000 2.257 184 A HA 0.855 5.177 4.320 0.003 0.000 0.289 184 A C 0.691 178.447 177.584 0.287 0.000 1.095 184 A CA 0.702 52.894 52.037 0.257 0.000 0.836 184 A CB 0.848 20.062 19.000 0.357 0.000 1.111 184 A HN 0.964 nan 8.150 nan 0.000 0.497 185 S N -0.793 115.011 115.700 0.174 0.000 2.621 185 S HA 0.815 5.287 4.470 0.003 0.000 0.302 185 S C -0.783 173.784 174.600 -0.054 0.000 1.093 185 S CA -0.273 57.964 58.200 0.062 0.000 1.017 185 S CB 1.018 64.210 63.200 -0.013 0.000 1.077 185 S HN 0.904 nan 8.310 nan 0.000 0.517 186 F N -0.667 119.029 119.950 -0.422 0.000 2.654 186 F HA 0.739 5.268 4.527 0.004 0.000 0.308 186 F C -1.949 173.671 175.800 -0.299 0.000 1.108 186 F CA -1.356 56.320 58.000 -0.540 0.000 0.957 186 F CB 0.753 39.013 39.000 -1.233 0.000 1.309 186 F HN 0.323 nan 8.300 nan 0.000 0.446 187 L N 3.485 124.573 121.223 -0.225 0.000 2.325 187 L HA 0.565 4.907 4.340 0.003 0.000 0.278 187 L C -2.237 174.573 176.870 -0.101 0.000 1.023 187 L CA -2.097 52.601 54.840 -0.236 0.000 0.811 187 L CB 1.981 43.967 42.059 -0.122 0.000 1.249 187 L HN 0.463 nan 8.230 nan 0.000 0.431 188 P HA 0.066 nan 4.420 nan 0.000 0.271 188 P C -1.220 176.083 177.300 0.006 0.000 1.233 188 P CA -0.437 62.662 63.100 -0.002 0.000 0.764 188 P CB 0.620 32.268 31.700 -0.086 0.000 0.825 189 D N 2.346 122.786 120.400 0.066 0.000 2.380 189 D HA -0.055 4.587 4.640 0.003 0.000 0.254 189 D C 1.377 177.688 176.300 0.020 0.000 1.288 189 D CA -0.588 53.439 54.000 0.046 0.000 1.008 189 D CB -0.184 40.664 40.800 0.081 0.000 1.099 189 D HN 0.079 nan 8.370 nan 0.000 0.537 190 V N -0.630 119.294 119.914 0.016 0.000 2.332 190 V HA -0.294 3.828 4.120 0.003 0.000 0.248 190 V C 2.239 178.347 176.094 0.024 0.000 1.055 190 V CA 1.971 64.269 62.300 -0.004 0.000 1.038 190 V CB -1.263 30.546 31.823 -0.023 0.000 0.651 190 V HN 0.575 nan 8.190 nan 0.000 0.450 191 Y N 0.612 120.873 120.300 -0.064 0.000 2.070 191 Y HA -0.325 4.226 4.550 0.003 0.000 0.280 191 Y C 2.685 178.531 175.900 -0.090 0.000 1.148 191 Y CA 2.351 60.410 58.100 -0.069 0.000 1.125 191 Y CB -0.415 38.015 38.460 -0.050 0.000 0.975 191 Y HN 0.217 nan 8.280 nan 0.000 0.492 192 M N -0.491 119.053 119.600 -0.094 0.000 2.106 192 M HA -0.258 4.224 4.480 0.003 0.000 0.259 192 M C 1.873 178.019 176.300 -0.255 0.000 1.068 192 M CA 2.091 57.266 55.300 -0.208 0.000 1.100 192 M CB -0.401 32.194 32.600 -0.008 0.000 1.351 192 M HN 0.428 nan 8.290 nan 0.000 0.404 193 L N -0.213 120.904 121.223 -0.176 0.000 2.083 193 L HA -0.184 4.158 4.340 0.003 0.000 0.209 193 L C 2.166 178.926 176.870 -0.183 0.000 1.083 193 L CA 1.456 56.182 54.840 -0.191 0.000 0.752 193 L CB -0.654 41.311 42.059 -0.156 0.000 0.899 193 L HN 0.402 nan 8.230 nan 0.000 0.433 194 E N -0.213 119.878 120.200 -0.181 0.000 2.230 194 E HA -0.092 4.260 4.350 0.003 0.000 0.192 194 E C 2.344 178.809 176.600 -0.225 0.000 0.987 194 E CA 0.433 56.748 56.400 -0.142 0.000 0.841 194 E CB 0.113 29.770 29.700 -0.072 0.000 0.783 194 E HN 0.442 nan 8.360 nan 0.000 0.481 195 L N 0.981 121.915 121.223 -0.482 0.000 2.056 195 L HA -0.182 4.160 4.340 0.003 0.000 0.207 195 L C 2.246 178.784 176.870 -0.553 0.000 1.078 195 L CA 1.249 55.627 54.840 -0.771 0.000 0.749 195 L CB -0.285 40.968 42.059 -1.344 0.000 0.901 195 L HN 0.141 nan 8.230 nan 0.000 0.433 196 E N -0.376 119.625 120.200 -0.332 0.000 2.085 196 E HA -0.236 4.116 4.350 0.003 0.000 0.194 196 E C 1.916 178.651 176.600 0.226 0.000 0.994 196 E CA 1.994 58.412 56.400 0.030 0.000 0.801 196 E CB -0.114 29.600 29.700 0.023 0.000 0.743 196 E HN 0.566 nan 8.360 nan 0.000 0.453 197 T N -1.909 112.722 114.554 0.129 0.000 3.100 197 T HA 0.030 4.382 4.350 0.003 0.000 0.253 197 T C 1.665 176.477 174.700 0.186 0.000 1.118 197 T CA 0.648 62.858 62.100 0.184 0.000 1.058 197 T CB 0.184 69.118 68.868 0.110 0.000 0.953 197 T HN 0.084 nan 8.240 nan 0.000 0.515 198 S N -1.324 114.486 115.700 0.183 0.000 2.540 198 S HA 0.123 4.595 4.470 0.003 0.000 0.218 198 S C 1.315 176.095 174.600 0.300 0.000 0.977 198 S CA -0.627 57.682 58.200 0.182 0.000 0.918 198 S CB -0.679 62.593 63.200 0.121 0.000 0.806 198 S HN 0.612 nan 8.310 nan 0.000 0.496 199 W N 3.146 124.598 121.300 0.254 0.000 2.321 199 W HA 0.005 4.667 4.660 0.003 0.000 0.306 199 W C 2.091 178.674 176.519 0.107 0.000 1.217 199 W CA 1.663 59.184 57.345 0.293 0.000 1.257 199 W CB -0.895 28.760 29.460 0.325 0.000 1.145 199 W HN 0.342 nan 8.180 nan 0.000 0.509 200 G N -0.373 108.443 108.800 0.028 0.000 2.418 200 G HA2 -0.284 3.678 3.960 0.003 0.000 0.217 200 G HA3 -0.284 3.678 3.960 0.003 0.000 0.217 200 G C 1.340 176.099 174.900 -0.236 0.000 1.158 200 G CA 1.166 46.131 45.100 -0.225 0.000 0.771 200 G HN 0.451 nan 8.290 nan 0.000 0.545 201 Q N -0.424 119.308 119.800 -0.114 0.000 2.049 201 Q HA -0.058 4.284 4.340 0.003 0.000 0.198 201 Q C 2.638 178.500 176.000 -0.229 0.000 0.971 201 Q CA 1.208 56.922 55.803 -0.147 0.000 0.833 201 Q CB -0.240 28.462 28.738 -0.060 0.000 0.896 201 Q HN 0.507 nan 8.270 nan 0.000 0.434 202 Q N 0.290 120.017 119.800 -0.121 0.000 2.096 202 Q HA -0.214 4.128 4.340 0.003 0.000 0.208 202 Q C 2.240 178.088 176.000 -0.254 0.000 0.993 202 Q CA 1.904 57.648 55.803 -0.098 0.000 0.862 202 Q CB -0.016 28.810 28.738 0.146 0.000 0.915 202 Q HN 0.233 nan 8.270 nan 0.000 0.416 203 S N -0.641 114.850 115.700 -0.347 0.000 2.356 203 S HA -0.152 4.320 4.470 0.003 0.000 0.223 203 S C 1.962 176.298 174.600 -0.440 0.000 1.032 203 S CA 1.625 59.563 58.200 -0.436 0.000 1.005 203 S CB -0.393 62.412 63.200 -0.659 0.000 0.867 203 S HN 0.466 nan 8.310 nan 0.000 0.449 204 T N 2.070 116.346 114.554 -0.464 0.000 2.777 204 T HA -0.067 4.285 4.350 0.003 0.000 0.266 204 T C 1.991 176.328 174.700 -0.604 0.000 1.040 204 T CA 0.962 62.718 62.100 -0.575 0.000 1.141 204 T CB -0.242 68.340 68.868 -0.477 0.000 0.868 204 T HN 0.261 nan 8.240 nan 0.000 0.444 205 Q N 0.559 120.010 119.800 -0.582 0.000 2.084 205 Q HA -0.023 4.319 4.340 0.003 0.000 0.202 205 Q C 2.648 178.275 176.000 -0.622 0.000 0.978 205 Q CA 0.899 56.249 55.803 -0.754 0.000 0.844 205 Q CB -0.938 26.942 28.738 -1.430 0.000 0.898 205 Q HN 0.378 nan 8.270 nan 0.000 0.426 206 V N 1.317 120.939 119.914 -0.488 0.000 2.287 206 V HA -0.304 3.817 4.120 0.003 0.000 0.248 206 V C 2.340 178.393 176.094 -0.067 0.000 1.053 206 V CA 2.070 64.335 62.300 -0.059 0.000 1.027 206 V CB -0.490 31.333 31.823 -0.001 0.000 0.646 206 V HN 0.406 nan 8.190 nan 0.000 0.447 207 Q N -1.229 118.455 119.800 -0.192 0.000 2.119 207 Q HA -0.156 4.186 4.340 0.003 0.000 0.201 207 Q C 2.037 178.029 176.000 -0.012 0.000 0.972 207 Q CA 1.601 57.311 55.803 -0.156 0.000 0.847 207 Q CB -0.154 28.414 28.738 -0.284 0.000 0.903 207 Q HN 0.765 nan 8.270 nan 0.000 0.433 208 H N -0.013 118.985 119.070 -0.119 0.000 2.548 208 H HA 0.070 4.628 4.556 0.003 0.000 0.268 208 H C 0.715 176.026 175.328 -0.029 0.000 0.975 208 H CA -0.262 55.738 56.048 -0.079 0.000 1.195 208 H CB 0.353 30.058 29.762 -0.095 0.000 1.397 208 H HN 0.147 nan 8.280 nan 0.000 0.572 209 S N 1.124 116.896 115.700 0.121 0.000 2.563 209 S HA -0.001 4.471 4.470 0.003 0.000 0.284 209 S C 0.353 175.017 174.600 0.107 0.000 1.331 209 S CA -0.416 57.880 58.200 0.159 0.000 1.047 209 S CB 1.139 64.500 63.200 0.268 0.000 0.859 209 S HN 0.104 nan 8.310 nan 0.000 0.514 210 T N 2.374 116.985 114.554 0.095 0.000 2.788 210 T HA 0.408 4.760 4.350 0.003 0.000 0.296 210 T C -0.629 174.102 174.700 0.052 0.000 1.009 210 T CA -0.368 61.767 62.100 0.057 0.000 0.949 210 T CB 0.496 69.389 68.868 0.043 0.000 0.946 210 T HN 0.702 nan 8.240 nan 0.000 0.453 211 D N 2.335 122.759 120.400 0.040 0.000 2.911 211 D HA -0.182 4.460 4.640 0.003 0.000 0.227 211 D C 1.337 177.656 176.300 0.032 0.000 1.164 211 D CA 2.103 56.120 54.000 0.029 0.000 0.782 211 D CB -1.349 39.463 40.800 0.019 0.000 1.094 211 D HN 1.147 nan 8.370 nan 0.000 0.425 212 G N -2.516 106.318 108.800 0.056 0.000 2.176 212 G HA2 -0.292 3.670 3.960 0.003 0.000 0.253 212 G HA3 -0.292 3.670 3.960 0.003 0.000 0.253 212 G C 0.335 175.261 174.900 0.045 0.000 0.979 212 G CA 0.073 45.206 45.100 0.055 0.000 0.641 212 G HN 0.698 nan 8.290 nan 0.000 0.530 213 V N 2.827 122.783 119.914 0.069 0.000 2.432 213 V HA 0.509 4.631 4.120 0.003 0.000 0.271 213 V C 0.672 176.899 176.094 0.222 0.000 1.046 213 V CA -0.878 61.464 62.300 0.070 0.000 0.945 213 V CB 0.654 32.507 31.823 0.050 0.000 0.992 213 V HN 0.173 nan 8.190 nan 0.000 0.471 214 F N 4.119 124.081 119.950 0.020 0.000 2.538 214 F HA 0.181 4.710 4.527 0.003 0.000 0.371 214 F C 1.727 177.542 175.800 0.025 0.000 1.087 214 F CA -0.382 57.633 58.000 0.024 0.000 1.250 214 F CB 0.072 39.087 39.000 0.024 0.000 1.110 214 F HN 0.534 nan 8.300 nan 0.000 0.570 215 N N 2.293 121.107 118.700 0.189 0.000 2.409 215 N HA -0.096 4.646 4.740 0.003 0.000 0.179 215 N C -0.223 175.340 175.510 0.088 0.000 1.032 215 N CA 0.787 53.902 53.050 0.107 0.000 0.898 215 N CB 0.189 38.717 38.487 0.069 0.000 0.971 215 N HN 0.494 nan 8.380 nan 0.000 0.441 216 N N 0.980 119.734 118.700 0.090 0.000 2.675 216 N HA 0.260 5.002 4.740 0.003 0.000 0.254 216 N C -2.850 172.725 175.510 0.108 0.000 1.224 216 N CA -0.903 52.189 53.050 0.069 0.000 0.777 216 N CB 2.212 40.715 38.487 0.027 0.000 1.256 216 N HN -0.077 nan 8.380 nan 0.000 0.531 217 P HA 0.037 nan 4.420 nan 0.000 0.263 217 P C -0.142 177.253 177.300 0.158 0.000 1.175 217 P CA 0.499 63.722 63.100 0.204 0.000 0.761 217 P CB 0.817 32.593 31.700 0.127 0.000 0.794 218 I N 3.374 124.071 120.570 0.211 0.000 2.359 218 I HA 0.363 4.535 4.170 0.003 0.000 0.294 218 I C 0.878 177.092 176.117 0.160 0.000 0.987 218 I CA -0.535 60.860 61.300 0.158 0.000 1.225 218 I CB 1.331 39.437 38.000 0.176 0.000 1.366 218 I HN 0.163 nan 8.210 nan 0.000 0.466 219 R N 6.721 127.305 120.500 0.141 0.000 2.310 219 R HA 0.627 4.969 4.340 0.003 0.000 0.324 219 R C -1.463 174.988 176.300 0.252 0.000 0.955 219 R CA -0.503 55.705 56.100 0.179 0.000 0.830 219 R CB 0.868 31.228 30.300 0.100 0.000 1.154 219 R HN 0.580 nan 8.270 nan 0.000 0.458 220 L N 3.353 124.741 121.223 0.275 0.000 2.322 220 L HA 0.606 4.948 4.340 0.003 0.000 0.281 220 L C 0.065 177.049 176.870 0.189 0.000 1.014 220 L CA -1.094 53.880 54.840 0.225 0.000 0.815 220 L CB 1.960 44.136 42.059 0.195 0.000 1.247 220 L HN 0.637 nan 8.230 nan 0.000 0.421 221 A N 4.504 127.323 122.820 -0.001 0.000 2.362 221 A HA 0.536 4.858 4.320 0.003 0.000 0.276 221 A C -0.118 177.327 177.584 -0.231 0.000 1.153 221 A CA -0.370 51.398 52.037 -0.450 0.000 0.813 221 A CB 0.169 18.804 19.000 -0.609 0.000 1.081 221 A HN 0.495 nan 8.150 nan 0.000 0.507 222 I N 4.228 124.640 120.570 -0.264 0.000 2.440 222 I HA 0.208 4.380 4.170 0.003 0.000 0.294 222 I C -1.326 174.701 176.117 -0.150 0.000 0.995 222 I CA -1.817 59.400 61.300 -0.139 0.000 1.306 222 I CB 1.114 39.039 38.000 -0.124 0.000 1.407 222 I HN 0.451 nan 8.210 nan 0.000 0.501 223 P HA -0.157 nan 4.420 nan 0.000 0.219 223 P C -1.358 175.898 177.300 -0.074 0.000 1.158 223 P CA 1.812 64.872 63.100 -0.066 0.000 0.895 223 P CB -0.898 30.784 31.700 -0.031 0.000 0.792 224 P HA 0.116 nan 4.420 nan 0.000 0.288 224 P C 0.556 177.818 177.300 -0.063 0.000 1.448 224 P CA 1.172 64.240 63.100 -0.054 0.000 0.764 224 P CB -0.927 30.748 31.700 -0.043 0.000 1.472 225 G N -0.837 107.902 108.800 -0.102 0.000 2.198 225 G HA2 -0.220 3.742 3.960 0.003 0.000 0.257 225 G HA3 -0.220 3.742 3.960 0.003 0.000 0.257 225 G C 0.171 174.998 174.900 -0.122 0.000 1.042 225 G CA -0.376 44.658 45.100 -0.109 0.000 0.791 225 G HN 0.327 nan 8.290 nan 0.000 0.502 226 N N -1.140 117.437 118.700 -0.205 0.000 2.906 226 N HA 0.860 5.602 4.740 0.003 0.000 0.327 226 N C -0.529 174.736 175.510 -0.409 0.000 1.344 226 N CA -0.346 52.631 53.050 -0.122 0.000 0.823 226 N CB 0.907 39.375 38.487 -0.031 0.000 1.351 226 N HN 0.061 nan 8.380 nan 0.000 0.604 227 F N -0.708 119.251 119.950 0.015 0.000 2.650 227 F HA 0.596 5.125 4.527 0.003 0.000 0.320 227 F C -0.421 175.394 175.800 0.024 0.000 1.091 227 F CA -0.802 57.214 58.000 0.027 0.000 0.962 227 F CB 1.791 40.808 39.000 0.029 0.000 1.363 227 F HN -0.064 nan 8.300 nan 0.000 0.482 228 V N 0.942 121.013 119.914 0.260 0.000 2.668 228 V HA 0.513 4.635 4.120 0.003 0.000 0.304 228 V C -1.124 175.080 176.094 0.183 0.000 1.071 228 V CA -0.358 62.040 62.300 0.163 0.000 0.894 228 V CB 2.264 34.151 31.823 0.108 0.000 1.008 228 V HN 0.787 nan 8.190 nan 0.000 0.425 229 T N 7.432 122.064 114.554 0.130 0.000 2.771 229 T HA 0.566 4.917 4.350 0.003 0.000 0.281 229 T C -0.314 174.442 174.700 0.093 0.000 0.982 229 T CA -0.305 61.864 62.100 0.113 0.000 0.978 229 T CB 0.936 69.848 68.868 0.074 0.000 0.930 229 T HN 0.435 nan 8.240 nan 0.000 0.447 230 L N 3.980 125.282 121.223 0.133 0.000 2.270 230 L HA 0.335 4.677 4.340 0.003 0.000 0.286 230 L C 1.573 178.475 176.870 0.052 0.000 1.059 230 L CA -0.555 54.351 54.840 0.110 0.000 0.839 230 L CB 0.356 42.582 42.059 0.278 0.000 1.221 230 L HN 0.863 nan 8.230 nan 0.000 0.431 231 T N -1.883 112.580 114.554 -0.151 0.000 2.990 231 T HA 0.117 4.469 4.350 0.003 0.000 0.250 231 T C 0.661 175.068 174.700 -0.489 0.000 1.041 231 T CA -0.153 61.841 62.100 -0.176 0.000 1.010 231 T CB 0.350 69.176 68.868 -0.070 0.000 1.003 231 T HN 0.447 nan 8.240 nan 0.000 0.499 232 N N -0.143 118.120 118.700 -0.728 0.000 2.455 232 N HA 0.311 5.053 4.740 0.003 0.000 0.278 232 N C 0.799 175.802 175.510 -0.845 0.000 1.291 232 N CA -0.413 52.234 53.050 -0.672 0.000 0.780 232 N CB 2.426 40.744 38.487 -0.282 0.000 1.520 232 N HN -0.123 nan 8.380 nan 0.000 0.486 233 V N 2.380 122.034 119.914 -0.433 0.000 2.594 233 V HA -0.130 3.992 4.120 0.003 0.000 0.253 233 V C 2.285 178.325 176.094 -0.090 0.000 1.069 233 V CA 1.594 63.819 62.300 -0.126 0.000 1.082 233 V CB -0.478 31.377 31.823 0.053 0.000 0.680 233 V HN 0.589 nan 8.190 nan 0.000 0.469 234 R N 0.009 120.439 120.500 -0.117 0.000 2.148 234 R HA -0.121 4.220 4.340 0.003 0.000 0.227 234 R C 1.788 178.053 176.300 -0.057 0.000 1.103 234 R CA 1.309 57.371 56.100 -0.063 0.000 0.983 234 R CB -0.236 30.028 30.300 -0.060 0.000 0.874 234 R HN 0.534 nan 8.270 nan 0.000 0.451 235 D N -0.530 119.803 120.400 -0.112 0.000 2.348 235 D HA -0.086 4.556 4.640 0.003 0.000 0.216 235 D C 1.513 177.832 176.300 0.031 0.000 0.970 235 D CA 1.046 55.012 54.000 -0.057 0.000 0.889 235 D CB 0.477 41.215 40.800 -0.104 0.000 0.912 235 D HN 0.269 nan 8.370 nan 0.000 0.524 236 V N -2.362 117.585 119.914 0.055 0.000 3.451 236 V HA 0.256 4.378 4.120 0.003 0.000 0.288 236 V C 1.832 178.003 176.094 0.128 0.000 1.502 236 V CA -0.303 62.087 62.300 0.151 0.000 1.026 236 V CB -0.131 31.848 31.823 0.260 0.000 0.840 236 V HN -0.032 nan 8.190 nan 0.000 0.437 237 I N 1.547 122.167 120.570 0.083 0.000 2.335 237 I HA -0.176 3.996 4.170 0.003 0.000 0.251 237 I C 2.520 178.681 176.117 0.074 0.000 1.129 237 I CA 1.922 63.270 61.300 0.079 0.000 1.402 237 I CB -0.047 37.988 38.000 0.057 0.000 1.069 237 I HN 0.429 nan 8.210 nan 0.000 0.424 238 A N -0.246 122.609 122.820 0.059 0.000 1.929 238 A HA -0.174 4.148 4.320 0.003 0.000 0.216 238 A C 2.432 180.048 177.584 0.052 0.000 1.176 238 A CA 1.733 53.793 52.037 0.038 0.000 0.628 238 A CB -0.658 18.344 19.000 0.004 0.000 0.816 238 A HN 0.575 nan 8.150 nan 0.000 0.444 239 S N -1.067 114.695 115.700 0.104 0.000 2.427 239 S HA 0.142 4.614 4.470 0.003 0.000 0.224 239 S C 0.673 175.405 174.600 0.221 0.000 1.047 239 S CA 0.217 58.521 58.200 0.172 0.000 0.953 239 S CB -0.621 62.728 63.200 0.249 0.000 0.824 239 S HN 0.369 nan 8.310 nan 0.000 0.502 240 L N 2.797 124.139 121.223 0.199 0.000 2.485 240 L HA 0.550 4.892 4.340 0.003 0.000 0.279 240 L C 1.122 178.005 176.870 0.022 0.000 1.124 240 L CA -0.042 54.855 54.840 0.095 0.000 0.888 240 L CB 0.044 42.184 42.059 0.135 0.000 1.217 240 L HN 0.313 nan 8.230 nan 0.000 0.464 241 A N 6.089 128.878 122.820 -0.051 0.000 1.930 241 A HA 0.195 4.517 4.320 0.003 0.000 0.215 241 A C 0.896 178.447 177.584 -0.054 0.000 1.176 241 A CA 1.113 53.129 52.037 -0.036 0.000 0.632 241 A CB -0.085 18.886 19.000 -0.048 0.000 0.819 241 A HN 0.690 nan 8.150 nan 0.000 0.445 242 I N -1.304 119.235 120.570 -0.052 0.000 2.842 242 I HA 0.464 4.636 4.170 0.003 0.000 0.297 242 I C -1.630 174.555 176.117 0.112 0.000 1.380 242 I CA -0.992 60.293 61.300 -0.025 0.000 1.018 242 I CB 1.766 39.739 38.000 -0.045 0.000 1.311 242 I HN 0.201 nan 8.210 nan 0.000 0.439 243 M N 6.152 125.768 119.600 0.026 0.000 2.724 243 M HA 0.439 4.921 4.480 0.003 0.000 0.310 243 M C -1.056 175.170 176.300 -0.123 0.000 1.217 243 M CA -1.031 54.229 55.300 -0.067 0.000 0.894 243 M CB 1.984 34.453 32.600 -0.220 0.000 1.719 243 M HN 0.456 nan 8.290 nan 0.000 0.479 244 L N 1.266 122.202 121.223 -0.478 0.000 2.380 244 L HA 0.330 4.672 4.340 0.003 0.000 0.273 244 L C -1.125 175.600 176.870 -0.243 0.000 1.138 244 L CA 0.310 54.916 54.840 -0.391 0.000 0.832 244 L CB 0.218 41.813 42.059 -0.773 0.000 1.124 244 L HN 0.515 nan 8.230 nan 0.000 0.454 245 F N 5.003 124.835 119.950 -0.197 0.000 2.502 245 F HA 0.232 4.760 4.527 0.003 0.000 0.371 245 F C 0.713 176.416 175.800 -0.161 0.000 1.083 245 F CA 0.109 58.015 58.000 -0.157 0.000 1.174 245 F CB 0.653 39.585 39.000 -0.113 0.000 1.096 245 F HN 0.319 nan 8.300 nan 0.000 0.545 246 V N 4.952 124.718 119.914 -0.245 0.000 3.528 246 V HA 0.019 4.141 4.120 0.003 0.000 0.294 246 V C 0.586 176.663 176.094 -0.029 0.000 1.404 246 V CA -0.052 62.168 62.300 -0.134 0.000 1.065 246 V CB -0.371 31.271 31.823 -0.302 0.000 0.904 246 V HN 0.769 nan 8.190 nan 0.000 0.435 247 C N 1.032 120.304 119.300 -0.047 0.000 2.580 247 C HA 0.769 5.231 4.460 0.003 0.000 0.371 247 C C 1.075 176.211 174.990 0.243 0.000 1.308 247 C CA 0.466 59.551 59.018 0.112 0.000 2.428 247 C CB 0.204 27.930 27.740 -0.023 0.000 2.529 247 C HN 0.680 nan 8.230 nan 0.000 0.657 248 G N 0.000 108.888 108.800 0.147 0.000 5.446 248 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 248 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 248 G CA 0.000 45.160 45.100 0.099 0.000 0.502 248 G HN 0.000 nan 8.290 nan 0.000 0.925