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 1ex2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTKPLILASQ SPRRKELLDL LQLPYSIIVS EVEEKLNRNF SPEENVQWLA DATA SEQUENCE KQKAKAVADL HPHAIVIGAD TMVcLDGEcL GKPQDQEEAA SMLRRLSGRS DATA SEQUENCE HSVITAVSIQ AENHSETFYD KTEVAFWSLS EEEIWTYIET KEPMDKAGAY DATA SEQUENCE GIQGRGALFV KKIDGDYYSV MGLPISKTMR ALRHF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 T N 0.696 115.274 114.554 0.038 0.000 2.881 2 T HA 0.588 4.986 4.350 0.080 0.000 0.278 2 T C -1.160 173.578 174.700 0.063 0.000 0.982 2 T CA -0.374 61.758 62.100 0.052 0.000 0.989 2 T CB 0.807 69.701 68.868 0.043 0.000 1.058 2 T HN 0.500 nan 8.240 nan 0.000 0.529 3 K N 2.508 122.955 120.400 0.078 0.000 2.316 3 K HA 0.526 4.894 4.320 0.080 0.000 0.251 3 K C -2.399 174.244 176.600 0.072 0.000 0.934 3 K CA -1.952 54.389 56.287 0.089 0.000 0.802 3 K CB 1.609 34.179 32.500 0.117 0.000 1.171 3 K HN 0.505 nan 8.250 nan 0.000 0.426 4 P HA 0.078 nan 4.420 nan 0.000 0.272 4 P C -1.060 176.264 177.300 0.041 0.000 1.223 4 P CA -0.582 62.549 63.100 0.052 0.000 0.784 4 P CB 0.667 32.397 31.700 0.049 0.000 0.923 5 L N 3.065 124.313 121.223 0.042 0.000 2.309 5 L HA 0.511 4.899 4.340 0.080 0.000 0.282 5 L C -0.490 176.404 176.870 0.039 0.000 1.036 5 L CA -0.511 54.342 54.840 0.022 0.000 0.806 5 L CB 0.542 42.619 42.059 0.030 0.000 1.220 5 L HN 0.277 nan 8.230 nan 0.000 0.429 6 I N 5.136 125.689 120.570 -0.028 0.000 2.582 6 I HA 0.334 4.552 4.170 0.080 0.000 0.292 6 I C -1.375 174.693 176.117 -0.080 0.000 1.066 6 I CA -0.824 60.460 61.300 -0.027 0.000 1.053 6 I CB 2.157 40.097 38.000 -0.101 0.000 1.241 6 I HN 0.427 nan 8.210 nan 0.000 0.421 7 L N 6.298 127.503 121.223 -0.031 0.000 2.276 7 L HA 0.629 5.016 4.340 0.080 0.000 0.286 7 L C 0.310 177.150 176.870 -0.050 0.000 1.024 7 L CA -0.057 54.718 54.840 -0.107 0.000 0.826 7 L CB 1.270 43.241 42.059 -0.146 0.000 1.211 7 L HN 0.688 nan 8.230 nan 0.000 0.422 8 A N 3.687 126.460 122.820 -0.078 0.000 3.135 8 A HA 0.597 4.965 4.320 0.080 0.000 0.253 8 A C 0.239 177.789 177.584 -0.057 0.000 1.638 8 A CA 0.161 52.162 52.037 -0.060 0.000 1.295 8 A CB -0.587 18.372 19.000 -0.069 0.000 1.106 8 A HN 0.682 nan 8.150 nan 0.000 0.648 9 S N -0.602 115.075 115.700 -0.039 0.000 2.543 9 S HA 0.321 4.839 4.470 0.080 0.000 0.273 9 S C 0.015 174.608 174.600 -0.011 0.000 1.152 9 S CA -0.456 57.723 58.200 -0.034 0.000 0.910 9 S CB 1.248 64.418 63.200 -0.050 0.000 1.105 9 S HN 0.520 nan 8.310 nan 0.000 0.465 10 Q N 1.547 121.340 119.800 -0.011 0.000 2.360 10 Q HA 0.161 4.549 4.340 0.080 0.000 0.202 10 Q C 0.333 176.332 176.000 -0.001 0.000 0.915 10 Q CA -0.045 55.757 55.803 -0.002 0.000 0.943 10 Q CB 0.569 29.303 28.738 -0.005 0.000 1.064 10 Q HN 0.624 nan 8.270 nan 0.000 0.511 11 S N 1.757 117.452 115.700 -0.008 0.000 2.555 11 S HA 0.028 4.546 4.470 0.080 0.000 0.293 11 S C -1.753 172.849 174.600 0.004 0.000 1.248 11 S CA -1.224 56.970 58.200 -0.010 0.000 1.096 11 S CB 0.679 63.867 63.200 -0.021 0.000 0.881 11 S HN 0.033 nan 8.310 nan 0.000 0.498 12 P HA -0.086 nan 4.420 nan 0.000 0.216 12 P C 1.292 178.606 177.300 0.023 0.000 1.150 12 P CA 1.173 64.282 63.100 0.016 0.000 0.837 12 P CB 0.118 31.825 31.700 0.011 0.000 0.786 13 R N -0.518 119.991 120.500 0.015 0.000 2.081 13 R HA -0.042 4.346 4.340 0.080 0.000 0.235 13 R C 2.434 178.749 176.300 0.025 0.000 1.131 13 R CA 1.209 57.322 56.100 0.023 0.000 0.960 13 R CB -0.434 29.869 30.300 0.006 0.000 0.856 13 R HN 0.195 nan 8.270 nan 0.000 0.436 14 R N 0.651 121.156 120.500 0.008 0.000 2.092 14 R HA -0.103 4.285 4.340 0.080 0.000 0.231 14 R C 2.267 178.573 176.300 0.009 0.000 1.119 14 R CA 1.173 57.269 56.100 -0.007 0.000 0.970 14 R CB -0.126 30.154 30.300 -0.032 0.000 0.864 14 R HN 0.146 nan 8.270 nan 0.000 0.440 15 K N 1.695 122.124 120.400 0.048 0.000 2.002 15 K HA -0.213 4.155 4.320 0.080 0.000 0.209 15 K C 2.015 178.682 176.600 0.111 0.000 1.048 15 K CA 1.991 58.351 56.287 0.122 0.000 0.930 15 K CB -0.004 32.563 32.500 0.111 0.000 0.714 15 K HN 0.292 nan 8.250 nan 0.000 0.438 16 E N 0.715 120.956 120.200 0.069 0.000 2.153 16 E HA -0.214 4.184 4.350 0.080 0.000 0.194 16 E C 2.088 178.713 176.600 0.041 0.000 0.988 16 E CA 1.099 57.535 56.400 0.059 0.000 0.811 16 E CB -0.348 29.386 29.700 0.057 0.000 0.746 16 E HN 0.341 nan 8.360 nan 0.000 0.466 17 L N 0.062 121.300 121.223 0.026 0.000 2.044 17 L HA -0.101 4.287 4.340 0.080 0.000 0.205 17 L C 2.601 179.445 176.870 -0.044 0.000 1.075 17 L CA 0.498 55.324 54.840 -0.023 0.000 0.747 17 L CB -0.314 41.738 42.059 -0.011 0.000 0.903 17 L HN 0.186 nan 8.230 nan 0.000 0.435 18 L N -0.028 121.168 121.223 -0.045 0.000 2.201 18 L HA -0.191 4.197 4.340 0.080 0.000 0.212 18 L C 1.823 178.714 176.870 0.034 0.000 1.105 18 L CA 1.662 56.437 54.840 -0.108 0.000 0.775 18 L CB -0.638 41.204 42.059 -0.362 0.000 0.913 18 L HN 0.183 nan 8.230 nan 0.000 0.440 19 D N -0.687 119.795 120.400 0.138 0.000 2.309 19 D HA -0.152 4.535 4.640 0.080 0.000 0.212 19 D C 2.244 178.582 176.300 0.064 0.000 0.968 19 D CA 0.925 55.020 54.000 0.159 0.000 0.882 19 D CB -0.061 40.804 40.800 0.108 0.000 0.918 19 D HN 0.370 nan 8.370 nan 0.000 0.503 20 L N 0.035 121.265 121.223 0.012 0.000 2.201 20 L HA -0.093 4.295 4.340 0.080 0.000 0.212 20 L C 2.203 179.064 176.870 -0.015 0.000 1.105 20 L CA 0.485 55.311 54.840 -0.023 0.000 0.775 20 L CB -0.208 41.800 42.059 -0.085 0.000 0.913 20 L HN 0.079 nan 8.230 nan 0.000 0.440 21 L N -1.035 120.185 121.223 -0.005 0.000 2.376 21 L HA -0.108 4.280 4.340 0.080 0.000 0.219 21 L C 0.749 177.632 176.870 0.022 0.000 1.133 21 L CA 0.333 55.172 54.840 -0.001 0.000 0.816 21 L CB -0.453 41.598 42.059 -0.014 0.000 0.933 21 L HN 0.367 nan 8.230 nan 0.000 0.449 22 Q N 0.368 120.194 119.800 0.044 0.000 2.468 22 Q HA -0.169 4.219 4.340 0.080 0.000 0.289 22 Q C -0.754 175.277 176.000 0.053 0.000 1.299 22 Q CA 0.394 56.223 55.803 0.044 0.000 0.838 22 Q CB -1.531 27.220 28.738 0.021 0.000 1.195 22 Q HN 0.450 nan 8.270 nan 0.000 0.456 23 L N 1.379 122.657 121.223 0.092 0.000 2.343 23 L HA 0.509 4.897 4.340 0.080 0.000 0.278 23 L C -1.719 175.256 176.870 0.175 0.000 0.996 23 L CA -2.078 52.821 54.840 0.098 0.000 0.831 23 L CB 1.136 43.239 42.059 0.073 0.000 1.232 23 L HN -0.051 nan 8.230 nan 0.000 0.413 24 P HA 0.070 nan 4.420 nan 0.000 0.266 24 P C -1.476 175.908 177.300 0.140 0.000 1.195 24 P CA 0.356 63.483 63.100 0.046 0.000 0.768 24 P CB 0.493 32.193 31.700 0.000 0.000 0.838 25 Y N -1.352 118.928 120.300 -0.034 0.000 2.689 25 Y HA 0.624 5.223 4.550 0.081 0.000 0.333 25 Y C -1.064 174.805 175.900 -0.051 0.000 1.208 25 Y CA -1.202 56.870 58.100 -0.046 0.000 1.055 25 Y CB 0.447 38.875 38.460 -0.053 0.000 1.304 25 Y HN 0.480 nan 8.280 nan 0.000 0.455 26 S N 0.845 116.594 115.700 0.081 0.000 2.600 26 S HA 0.793 5.311 4.470 0.080 0.000 0.300 26 S C -1.197 173.463 174.600 0.101 0.000 1.087 26 S CA -0.849 57.338 58.200 -0.022 0.000 0.965 26 S CB 1.920 65.086 63.200 -0.057 0.000 1.089 26 S HN 0.695 nan 8.310 nan 0.000 0.496 27 I N 1.750 122.343 120.570 0.038 0.000 2.330 27 I HA 0.454 4.671 4.170 0.080 0.000 0.289 27 I C -0.904 175.210 176.117 -0.005 0.000 1.001 27 I CA -0.494 60.840 61.300 0.057 0.000 1.193 27 I CB 0.788 38.823 38.000 0.059 0.000 1.345 27 I HN 0.510 nan 8.210 nan 0.000 0.461 28 I N 7.525 128.081 120.570 -0.024 0.000 2.534 28 I HA 0.464 4.682 4.170 0.080 0.000 0.288 28 I C -0.707 175.399 176.117 -0.019 0.000 1.077 28 I CA -0.944 60.334 61.300 -0.036 0.000 1.051 28 I CB 2.181 40.116 38.000 -0.108 0.000 1.234 28 I HN 0.249 nan 8.210 nan 0.000 0.425 29 V N 1.869 121.781 119.914 -0.004 0.000 2.789 29 V HA 0.776 4.944 4.120 0.080 0.000 0.311 29 V C -0.597 175.499 176.094 0.002 0.000 1.073 29 V CA -0.515 61.781 62.300 -0.008 0.000 0.921 29 V CB 1.898 33.712 31.823 -0.015 0.000 1.009 29 V HN 0.742 nan 8.190 nan 0.000 0.426 30 S N 2.229 117.925 115.700 -0.006 0.000 2.707 30 S HA 0.392 4.910 4.470 0.080 0.000 0.303 30 S C -0.451 174.137 174.600 -0.020 0.000 1.132 30 S CA -0.487 57.711 58.200 -0.004 0.000 1.046 30 S CB 1.104 64.306 63.200 0.003 0.000 1.004 30 S HN 1.169 nan 8.310 nan 0.000 0.483 31 E N 3.506 123.697 120.200 -0.016 0.000 2.452 31 E HA 0.302 4.700 4.350 0.080 0.000 0.261 31 E C -0.095 176.490 176.600 -0.024 0.000 0.987 31 E CA -0.168 56.220 56.400 -0.020 0.000 0.926 31 E CB 0.549 30.243 29.700 -0.010 0.000 0.934 31 E HN 0.535 nan 8.360 nan 0.000 0.452 32 V N 1.121 121.014 119.914 -0.034 0.000 3.102 32 V HA 0.443 4.611 4.120 0.080 0.000 0.312 32 V C -0.503 175.585 176.094 -0.011 0.000 1.135 32 V CA -1.229 61.048 62.300 -0.038 0.000 1.022 32 V CB 1.678 33.444 31.823 -0.094 0.000 1.056 32 V HN 0.727 nan 8.190 nan 0.000 0.436 33 E N 1.221 121.434 120.200 0.021 0.000 2.415 33 E HA 0.149 4.547 4.350 0.080 0.000 0.260 33 E C 0.392 177.059 176.600 0.111 0.000 1.016 33 E CA 0.726 57.170 56.400 0.073 0.000 0.924 33 E CB 0.678 30.447 29.700 0.115 0.000 0.961 33 E HN 0.796 nan 8.360 nan 0.000 0.459 34 E N 3.371 123.633 120.200 0.103 0.000 2.501 34 E HA 0.069 4.467 4.350 0.080 0.000 0.200 34 E C -0.369 176.337 176.600 0.176 0.000 1.016 34 E CA -0.361 56.121 56.400 0.137 0.000 0.921 34 E CB 0.473 30.210 29.700 0.063 0.000 1.034 34 E HN 0.212 nan 8.360 nan 0.000 0.468 35 K N 1.700 122.190 120.400 0.150 0.000 2.412 35 K HA 0.162 4.530 4.320 0.080 0.000 0.284 35 K C 0.198 176.839 176.600 0.068 0.000 1.046 35 K CA 0.143 56.479 56.287 0.082 0.000 0.999 35 K CB 0.490 33.009 32.500 0.032 0.000 0.941 35 K HN 0.141 nan 8.250 nan 0.000 0.474 36 L N 2.291 123.536 121.223 0.037 0.000 2.417 36 L HA 0.145 4.533 4.340 0.080 0.000 0.268 36 L C 1.029 177.806 176.870 -0.155 0.000 1.158 36 L CA -0.295 54.534 54.840 -0.018 0.000 0.819 36 L CB 0.310 42.394 42.059 0.041 0.000 1.112 36 L HN 0.589 nan 8.230 nan 0.000 0.458 37 N N 1.697 120.212 118.700 -0.308 0.000 2.442 37 N HA 0.040 4.828 4.740 0.080 0.000 0.265 37 N C 0.940 176.316 175.510 -0.224 0.000 1.138 37 N CA -0.830 51.966 53.050 -0.423 0.000 0.956 37 N CB 0.658 38.583 38.487 -0.937 0.000 1.067 37 N HN 0.500 nan 8.380 nan 0.000 0.474 38 R N 3.100 123.501 120.500 -0.166 0.000 2.159 38 R HA -0.161 4.227 4.340 0.080 0.000 0.237 38 R C 0.411 176.679 176.300 -0.054 0.000 1.131 38 R CA 1.330 57.379 56.100 -0.086 0.000 0.982 38 R CB -0.789 29.465 30.300 -0.078 0.000 0.868 38 R HN 0.703 nan 8.270 nan 0.000 0.453 39 N N -0.601 118.047 118.700 -0.087 0.000 2.336 39 N HA 0.122 4.909 4.740 0.080 0.000 0.189 39 N C -0.307 175.302 175.510 0.166 0.000 1.113 39 N CA -0.215 52.833 53.050 -0.003 0.000 0.858 39 N CB 0.280 38.743 38.487 -0.039 0.000 0.970 39 N HN 0.044 nan 8.380 nan 0.000 0.471 40 F N 0.949 120.850 119.950 -0.082 0.000 2.399 40 F HA 0.274 4.846 4.527 0.074 0.000 0.328 40 F C 1.171 176.941 175.800 -0.051 0.000 1.084 40 F CA -1.432 56.525 58.000 -0.072 0.000 1.053 40 F CB 1.096 40.036 39.000 -0.099 0.000 1.209 40 F HN 0.018 nan 8.300 nan 0.000 0.502 41 S N 2.304 118.050 115.700 0.077 0.000 2.624 41 S HA 0.204 4.722 4.470 0.080 0.000 0.263 41 S C -2.159 172.441 174.600 -0.001 0.000 1.287 41 S CA -1.093 57.111 58.200 0.007 0.000 0.990 41 S CB 1.269 64.439 63.200 -0.051 0.000 0.950 41 S HN 0.340 nan 8.310 nan 0.000 0.561 42 P HA -0.018 nan 4.420 nan 0.000 0.217 42 P C 0.991 178.225 177.300 -0.111 0.000 1.150 42 P CA 1.051 64.124 63.100 -0.045 0.000 0.832 42 P CB -0.011 31.651 31.700 -0.064 0.000 0.787 43 E N -0.208 119.866 120.200 -0.210 0.000 2.110 43 E HA -0.180 4.217 4.350 0.080 0.000 0.193 43 E C 1.873 178.374 176.600 -0.165 0.000 0.988 43 E CA 1.186 57.367 56.400 -0.366 0.000 0.804 43 E CB -0.637 28.773 29.700 -0.484 0.000 0.745 43 E HN 0.425 nan 8.360 nan 0.000 0.458 44 E N 0.126 120.233 120.200 -0.155 0.000 2.072 44 E HA -0.084 4.313 4.350 0.080 0.000 0.190 44 E C 1.760 178.347 176.600 -0.022 0.000 0.982 44 E CA 0.624 56.871 56.400 -0.256 0.000 0.803 44 E CB -0.020 29.238 29.700 -0.736 0.000 0.755 44 E HN 0.175 nan 8.360 nan 0.000 0.453 45 N N 0.780 119.557 118.700 0.128 0.000 2.106 45 N HA -0.131 4.657 4.740 0.080 0.000 0.188 45 N C 1.942 177.607 175.510 0.257 0.000 1.029 45 N CA 0.685 53.920 53.050 0.310 0.000 0.848 45 N CB -0.418 38.205 38.487 0.226 0.000 1.007 45 N HN 0.016 nan 8.380 nan 0.000 0.423 46 V N 1.640 121.620 119.914 0.110 0.000 2.343 46 V HA -0.225 3.943 4.120 0.080 0.000 0.247 46 V C 2.067 178.206 176.094 0.075 0.000 1.051 46 V CA 1.723 64.065 62.300 0.069 0.000 1.036 46 V CB -0.251 31.570 31.823 -0.004 0.000 0.654 46 V HN 0.332 nan 8.190 nan 0.000 0.451 47 Q N -1.680 118.175 119.800 0.091 0.000 2.119 47 Q HA -0.255 4.133 4.340 0.080 0.000 0.201 47 Q C 1.947 178.010 176.000 0.106 0.000 0.972 47 Q CA 2.132 57.983 55.803 0.080 0.000 0.847 47 Q CB -0.309 28.493 28.738 0.106 0.000 0.903 47 Q HN 0.856 nan 8.270 nan 0.000 0.433 48 W N 1.429 122.755 121.300 0.042 0.000 2.338 48 W HA -0.177 4.526 4.660 0.071 0.000 0.304 48 W C 1.514 178.064 176.519 0.052 0.000 1.212 48 W CA 1.303 58.700 57.345 0.087 0.000 1.264 48 W CB -0.250 29.339 29.460 0.215 0.000 1.142 48 W HN 0.025 nan 8.180 nan 0.000 0.512 49 L N 0.316 121.544 121.223 0.008 0.000 2.046 49 L HA -0.178 4.210 4.340 0.080 0.000 0.208 49 L C 2.716 179.447 176.870 -0.232 0.000 1.077 49 L CA 1.412 56.135 54.840 -0.195 0.000 0.747 49 L CB -1.403 40.667 42.059 0.017 0.000 0.896 49 L HN 0.089 nan 8.230 nan 0.000 0.432 50 A N -0.041 122.692 122.820 -0.144 0.000 1.902 50 A HA -0.219 4.149 4.320 0.080 0.000 0.217 50 A C 2.348 179.818 177.584 -0.190 0.000 1.181 50 A CA 1.642 53.586 52.037 -0.155 0.000 0.623 50 A CB -0.354 18.559 19.000 -0.143 0.000 0.818 50 A HN 0.266 nan 8.150 nan 0.000 0.443 51 K N -0.770 119.511 120.400 -0.198 0.000 2.032 51 K HA -0.178 4.190 4.320 0.080 0.000 0.209 51 K C 2.425 178.867 176.600 -0.264 0.000 1.048 51 K CA 1.605 57.776 56.287 -0.194 0.000 0.927 51 K CB -0.148 32.264 32.500 -0.146 0.000 0.712 51 K HN 0.432 nan 8.250 nan 0.000 0.441 52 Q N 0.798 120.325 119.800 -0.456 0.000 2.050 52 Q HA -0.167 4.221 4.340 0.080 0.000 0.202 52 Q C 1.955 177.794 176.000 -0.268 0.000 0.980 52 Q CA 1.534 57.067 55.803 -0.450 0.000 0.840 52 Q CB -0.145 28.135 28.738 -0.763 0.000 0.898 52 Q HN 0.307 nan 8.270 nan 0.000 0.424 53 K N 0.438 120.693 120.400 -0.241 0.000 2.063 53 K HA -0.098 4.269 4.320 0.080 0.000 0.208 53 K C 2.116 178.643 176.600 -0.122 0.000 1.048 53 K CA 1.260 57.453 56.287 -0.156 0.000 0.928 53 K CB -0.182 32.236 32.500 -0.137 0.000 0.713 53 K HN 0.152 nan 8.250 nan 0.000 0.442 54 A N 1.799 124.540 122.820 -0.131 0.000 1.898 54 A HA -0.179 4.189 4.320 0.080 0.000 0.216 54 A C 1.887 179.425 177.584 -0.075 0.000 1.181 54 A CA 1.464 53.439 52.037 -0.103 0.000 0.620 54 A CB -0.261 18.669 19.000 -0.117 0.000 0.819 54 A HN 0.179 nan 8.150 nan 0.000 0.442 55 K N -0.246 120.103 120.400 -0.086 0.000 2.097 55 K HA -0.043 4.325 4.320 0.080 0.000 0.206 55 K C 2.276 178.849 176.600 -0.044 0.000 1.049 55 K CA 1.021 57.273 56.287 -0.058 0.000 0.933 55 K CB -0.326 32.134 32.500 -0.067 0.000 0.717 55 K HN 0.436 nan 8.250 nan 0.000 0.442 56 A N 0.975 123.759 122.820 -0.058 0.000 1.940 56 A HA -0.136 4.232 4.320 0.080 0.000 0.219 56 A C 2.314 179.894 177.584 -0.007 0.000 1.176 56 A CA 1.538 53.552 52.037 -0.038 0.000 0.631 56 A CB -0.501 18.469 19.000 -0.049 0.000 0.814 56 A HN 0.088 nan 8.150 nan 0.000 0.446 57 V N -0.710 119.207 119.914 0.004 0.000 2.535 57 V HA -0.070 4.098 4.120 0.080 0.000 0.246 57 V C 2.959 179.117 176.094 0.107 0.000 1.045 57 V CA 1.399 63.741 62.300 0.070 0.000 1.058 57 V CB -0.904 30.941 31.823 0.036 0.000 0.689 57 V HN 0.589 nan 8.190 nan 0.000 0.461 58 A N 0.081 122.924 122.820 0.039 0.000 1.933 58 A HA -0.252 4.116 4.320 0.080 0.000 0.218 58 A C 1.917 179.506 177.584 0.008 0.000 1.175 58 A CA 1.990 54.048 52.037 0.034 0.000 0.628 58 A CB -0.584 18.419 19.000 0.006 0.000 0.814 58 A HN 0.512 nan 8.150 nan 0.000 0.444 59 D N -0.099 120.295 120.400 -0.010 0.000 2.221 59 D HA -0.100 4.588 4.640 0.080 0.000 0.204 59 D C 1.692 177.948 176.300 -0.074 0.000 0.982 59 D CA 0.987 54.965 54.000 -0.037 0.000 0.857 59 D CB -0.184 40.598 40.800 -0.030 0.000 0.934 59 D HN 0.506 nan 8.370 nan 0.000 0.475 60 L N -0.935 120.240 121.223 -0.081 0.000 2.477 60 L HA 0.045 4.433 4.340 0.080 0.000 0.220 60 L C 0.160 176.686 176.870 -0.574 0.000 1.106 60 L CA 0.514 55.201 54.840 -0.255 0.000 0.851 60 L CB 0.077 42.017 42.059 -0.197 0.000 0.994 60 L HN -0.020 nan 8.230 nan 0.000 0.462 61 H N -0.841 118.214 119.070 -0.026 0.000 2.379 61 H HA 0.157 4.761 4.556 0.080 0.000 0.229 61 H C -1.749 173.542 175.328 -0.061 0.000 1.423 61 H CA -1.351 54.688 56.048 -0.015 0.000 1.375 61 H CB 0.388 30.154 29.762 0.007 0.000 1.592 61 H HN -0.096 nan 8.280 nan 0.000 0.507 62 P HA -0.202 nan 4.420 nan 0.000 0.223 62 P C 0.590 177.715 177.300 -0.293 0.000 1.144 62 P CA 1.343 64.298 63.100 -0.241 0.000 0.783 62 P CB 0.486 31.971 31.700 -0.358 0.000 0.771 63 H N -1.122 117.993 119.070 0.074 0.000 2.551 63 H HA 0.454 5.058 4.556 0.080 0.000 0.271 63 H C 1.161 176.538 175.328 0.082 0.000 0.984 63 H CA -0.083 56.008 56.048 0.072 0.000 1.164 63 H CB 0.298 30.096 29.762 0.060 0.000 1.437 63 H HN 0.151 nan 8.280 nan 0.000 0.550 64 A N 0.997 123.907 122.820 0.150 0.000 2.263 64 A HA 0.630 4.997 4.320 0.080 0.000 0.318 64 A C -0.131 177.500 177.584 0.079 0.000 1.111 64 A CA -0.588 51.517 52.037 0.113 0.000 0.901 64 A CB 0.891 19.947 19.000 0.093 0.000 1.280 64 A HN 0.171 nan 8.150 nan 0.000 0.503 65 I N 0.680 121.271 120.570 0.036 0.000 2.382 65 I HA 0.384 4.601 4.170 0.080 0.000 0.286 65 I C -1.084 174.980 176.117 -0.088 0.000 1.002 65 I CA -0.529 60.756 61.300 -0.026 0.000 1.135 65 I CB 1.742 39.705 38.000 -0.062 0.000 1.288 65 I HN 0.224 nan 8.210 nan 0.000 0.448 66 V N 7.472 127.323 119.914 -0.106 0.000 2.495 66 V HA 0.470 4.638 4.120 0.080 0.000 0.298 66 V C 0.012 176.003 176.094 -0.172 0.000 1.031 66 V CA -0.539 61.692 62.300 -0.116 0.000 0.871 66 V CB 2.074 33.858 31.823 -0.065 0.000 0.988 66 V HN 0.472 nan 8.190 nan 0.000 0.432 67 I N 3.952 124.410 120.570 -0.186 0.000 2.339 67 I HA 0.651 4.869 4.170 0.080 0.000 0.290 67 I C 0.742 176.755 176.117 -0.172 0.000 0.994 67 I CA -0.071 61.103 61.300 -0.210 0.000 1.191 67 I CB 1.616 39.471 38.000 -0.241 0.000 1.343 67 I HN 0.734 nan 8.210 nan 0.000 0.458 68 G N 4.297 112.994 108.800 -0.172 0.000 2.453 68 G HA2 0.862 4.870 3.960 0.080 0.000 0.323 68 G HA3 0.862 4.870 3.960 0.080 0.000 0.323 68 G C -1.345 173.456 174.900 -0.165 0.000 1.198 68 G CA -0.551 44.458 45.100 -0.151 0.000 0.959 68 G HN 0.782 nan 8.290 nan 0.000 0.482 69 A N 0.608 123.346 122.820 -0.138 0.000 2.606 69 A HA 0.790 5.157 4.320 0.080 0.000 0.293 69 A C -1.776 175.750 177.584 -0.097 0.000 1.082 69 A CA -0.566 51.391 52.037 -0.132 0.000 0.685 69 A CB 2.367 21.294 19.000 -0.122 0.000 1.284 69 A HN 0.774 nan 8.150 nan 0.000 0.408 70 D N -0.726 119.626 120.400 -0.080 0.000 2.837 70 D HA 0.672 5.359 4.640 0.080 0.000 0.220 70 D C -1.197 175.083 176.300 -0.035 0.000 1.236 70 D CA 0.202 54.172 54.000 -0.051 0.000 0.838 70 D CB 2.019 42.795 40.800 -0.039 0.000 1.647 70 D HN 0.424 nan 8.370 nan 0.000 0.486 71 T N 3.084 117.622 114.554 -0.028 0.000 2.848 71 T HA 0.564 4.962 4.350 0.080 0.000 0.285 71 T C -0.471 174.220 174.700 -0.015 0.000 0.995 71 T CA -0.597 61.491 62.100 -0.020 0.000 0.970 71 T CB 1.050 69.899 68.868 -0.032 0.000 0.976 71 T HN 0.289 nan 8.240 nan 0.000 0.441 72 M N 2.489 122.085 119.600 -0.006 0.000 2.535 72 M HA 0.585 5.113 4.480 0.080 0.000 0.314 72 M C -1.063 175.247 176.300 0.017 0.000 1.153 72 M CA -1.112 54.188 55.300 -0.001 0.000 0.924 72 M CB 2.554 35.152 32.600 -0.004 0.000 1.710 72 M HN 0.224 nan 8.290 nan 0.000 0.451 73 V N 1.892 121.817 119.914 0.018 0.000 2.357 73 V HA 0.416 4.584 4.120 0.080 0.000 0.284 73 V C -0.860 175.244 176.094 0.017 0.000 1.018 73 V CA -0.537 61.794 62.300 0.051 0.000 0.841 73 V CB 1.244 33.081 31.823 0.024 0.000 0.991 73 V HN 0.961 nan 8.190 nan 0.000 0.437 74 c N 5.999 124.625 118.600 0.043 0.000 2.498 74 c HA 0.734 5.351 4.570 0.080 0.000 0.316 74 c C -0.359 173.744 174.090 0.021 0.000 1.209 74 c CA -0.819 55.517 56.329 0.011 0.000 1.518 74 c CB 1.217 43.726 42.510 -0.002 0.000 2.147 74 c HN 0.746 nan 8.230 nan 0.000 0.483 75 L N 3.538 124.754 121.223 -0.011 0.000 2.343 75 L HA 0.510 4.898 4.340 0.080 0.000 0.278 75 L C -0.433 176.428 176.870 -0.015 0.000 0.996 75 L CA 0.664 55.496 54.840 -0.014 0.000 0.831 75 L CB 0.583 42.611 42.059 -0.052 0.000 1.232 75 L HN 0.772 nan 8.230 nan 0.000 0.413 76 D N 4.562 124.956 120.400 -0.010 0.000 2.689 76 D HA -0.189 4.499 4.640 0.080 0.000 0.237 76 D C 1.175 177.468 176.300 -0.011 0.000 1.148 76 D CA 1.528 55.522 54.000 -0.011 0.000 0.656 76 D CB -1.085 39.707 40.800 -0.013 0.000 1.050 76 D HN 1.187 nan 8.370 nan 0.000 0.426 77 G N -0.116 108.677 108.800 -0.012 0.000 2.245 77 G HA2 -0.383 3.625 3.960 0.080 0.000 0.264 77 G HA3 -0.383 3.625 3.960 0.080 0.000 0.264 77 G C 0.191 175.084 174.900 -0.012 0.000 0.985 77 G CA 0.736 45.828 45.100 -0.013 0.000 0.625 77 G HN 0.649 nan 8.290 nan 0.000 0.536 78 E N 0.187 120.379 120.200 -0.013 0.000 2.197 78 E HA 0.544 4.942 4.350 0.080 0.000 0.281 78 E C -0.038 176.553 176.600 -0.016 0.000 0.995 78 E CA -0.724 55.668 56.400 -0.014 0.000 0.808 78 E CB 0.710 30.400 29.700 -0.016 0.000 1.093 78 E HN 0.280 nan 8.360 nan 0.000 0.394 79 c N 4.677 123.269 118.600 -0.013 0.000 2.391 79 c HA 0.486 5.103 4.570 0.080 0.000 0.339 79 c C -0.171 173.909 174.090 -0.016 0.000 1.205 79 c CA -0.847 55.474 56.329 -0.013 0.000 1.937 79 c CB 0.042 42.549 42.510 -0.005 0.000 2.341 79 c HN 0.658 nan 8.230 nan 0.000 0.516 80 L N 2.736 123.946 121.223 -0.023 0.000 2.282 80 L HA 0.581 4.969 4.340 0.080 0.000 0.288 80 L C 0.887 177.749 176.870 -0.013 0.000 1.033 80 L CA 0.143 54.970 54.840 -0.022 0.000 0.807 80 L CB 0.822 42.859 42.059 -0.037 0.000 1.209 80 L HN 0.931 nan 8.230 nan 0.000 0.423 81 G N 2.463 111.258 108.800 -0.008 0.000 2.525 81 G HA2 0.351 4.358 3.960 0.080 0.000 0.287 81 G HA3 0.351 4.358 3.960 0.080 0.000 0.287 81 G C -0.488 174.407 174.900 -0.008 0.000 1.350 81 G CA -0.751 44.345 45.100 -0.006 0.000 1.039 81 G HN 0.533 nan 8.290 nan 0.000 0.513 82 K N 1.513 121.907 120.400 -0.010 0.000 2.350 82 K HA 0.205 4.573 4.320 0.080 0.000 0.279 82 K C -2.178 174.417 176.600 -0.009 0.000 1.027 82 K CA -1.031 55.248 56.287 -0.013 0.000 0.969 82 K CB 0.905 33.395 32.500 -0.017 0.000 0.954 82 K HN 0.279 nan 8.250 nan 0.000 0.474 83 P HA -0.008 nan 4.420 nan 0.000 0.271 83 P C -0.619 176.677 177.300 -0.006 0.000 1.216 83 P CA 0.021 63.117 63.100 -0.008 0.000 0.771 83 P CB 1.048 32.739 31.700 -0.015 0.000 0.864 84 Q N 1.281 121.082 119.800 0.001 0.000 2.123 84 Q HA 0.003 4.391 4.340 0.080 0.000 0.196 84 Q C 0.456 176.463 176.000 0.011 0.000 0.958 84 Q CA 0.955 56.761 55.803 0.005 0.000 0.841 84 Q CB 0.021 28.764 28.738 0.008 0.000 0.915 84 Q HN 0.583 nan 8.270 nan 0.000 0.455 85 D N -1.044 119.366 120.400 0.018 0.000 2.340 85 D HA 0.069 4.757 4.640 0.080 0.000 0.240 85 D C 0.465 176.787 176.300 0.037 0.000 1.001 85 D CA -0.484 53.537 54.000 0.035 0.000 0.888 85 D CB 1.313 42.141 40.800 0.046 0.000 1.310 85 D HN -0.099 nan 8.370 nan 0.000 0.474 86 Q N 0.369 120.211 119.800 0.069 0.000 2.135 86 Q HA -0.158 4.230 4.340 0.080 0.000 0.204 86 Q C 1.055 177.072 176.000 0.028 0.000 0.981 86 Q CA 0.988 56.831 55.803 0.067 0.000 0.856 86 Q CB 0.073 28.939 28.738 0.214 0.000 0.902 86 Q HN 0.599 nan 8.270 nan 0.000 0.425 87 E N 0.694 120.983 120.200 0.149 0.000 2.347 87 E HA -0.151 4.247 4.350 0.080 0.000 0.196 87 E C 1.569 178.193 176.600 0.040 0.000 1.008 87 E CA 0.579 57.079 56.400 0.166 0.000 0.852 87 E CB 0.180 30.011 29.700 0.218 0.000 0.783 87 E HN 0.405 nan 8.360 nan 0.000 0.505 88 E N -0.088 120.123 120.200 0.018 0.000 2.086 88 E HA -0.056 4.342 4.350 0.080 0.000 0.190 88 E C 1.926 178.507 176.600 -0.031 0.000 0.975 88 E CA 0.661 57.061 56.400 0.000 0.000 0.813 88 E CB 0.094 29.798 29.700 0.007 0.000 0.768 88 E HN 0.148 nan 8.360 nan 0.000 0.457 89 A N 1.332 124.119 122.820 -0.054 0.000 1.933 89 A HA -0.109 4.259 4.320 0.080 0.000 0.218 89 A C 2.342 179.854 177.584 -0.120 0.000 1.175 89 A CA 1.764 53.760 52.037 -0.068 0.000 0.628 89 A CB -0.619 18.328 19.000 -0.088 0.000 0.814 89 A HN 0.374 nan 8.150 nan 0.000 0.444 90 A N -1.050 121.622 122.820 -0.246 0.000 1.930 90 A HA -0.067 4.300 4.320 0.080 0.000 0.217 90 A C 2.462 179.956 177.584 -0.150 0.000 1.175 90 A CA 2.031 53.847 52.037 -0.368 0.000 0.627 90 A CB -0.879 17.719 19.000 -0.671 0.000 0.815 90 A HN 0.512 nan 8.150 nan 0.000 0.443 91 S N -0.941 114.716 115.700 -0.071 0.000 2.368 91 S HA -0.144 4.374 4.470 0.080 0.000 0.224 91 S C 2.105 176.688 174.600 -0.029 0.000 1.029 91 S CA 1.681 59.866 58.200 -0.024 0.000 0.988 91 S CB -0.423 62.777 63.200 -0.001 0.000 0.838 91 S HN 0.545 nan 8.310 nan 0.000 0.462 92 M N 0.660 120.242 119.600 -0.029 0.000 2.067 92 M HA -0.073 4.455 4.480 0.080 0.000 0.260 92 M C 2.111 178.396 176.300 -0.025 0.000 1.069 92 M CA 1.508 56.793 55.300 -0.026 0.000 1.117 92 M CB -0.610 31.987 32.600 -0.004 0.000 1.334 92 M HN 0.308 nan 8.290 nan 0.000 0.407 93 L N -0.459 120.772 121.223 0.013 0.000 2.079 93 L HA -0.238 4.150 4.340 0.080 0.000 0.210 93 L C 2.556 179.424 176.870 -0.003 0.000 1.081 93 L CA 1.407 56.282 54.840 0.058 0.000 0.752 93 L CB -0.656 41.465 42.059 0.105 0.000 0.896 93 L HN 0.303 nan 8.230 nan 0.000 0.433 94 R N -0.315 120.167 120.500 -0.031 0.000 2.115 94 R HA -0.110 4.278 4.340 0.080 0.000 0.230 94 R C 2.395 178.680 176.300 -0.026 0.000 1.111 94 R CA 1.019 57.103 56.100 -0.026 0.000 0.976 94 R CB -0.206 30.087 30.300 -0.013 0.000 0.870 94 R HN 0.367 nan 8.270 nan 0.000 0.445 95 R N 0.329 120.804 120.500 -0.041 0.000 2.115 95 R HA -0.003 4.385 4.340 0.080 0.000 0.226 95 R C 2.108 178.353 176.300 -0.093 0.000 1.100 95 R CA 0.947 57.014 56.100 -0.056 0.000 0.980 95 R CB -0.144 30.119 30.300 -0.061 0.000 0.875 95 R HN 0.204 nan 8.270 nan 0.000 0.445 96 L N 0.439 121.575 121.223 -0.144 0.000 2.240 96 L HA 0.029 4.417 4.340 0.080 0.000 0.211 96 L C 1.249 178.057 176.870 -0.104 0.000 1.106 96 L CA -0.050 54.613 54.840 -0.294 0.000 0.793 96 L CB -0.261 41.392 42.059 -0.677 0.000 0.927 96 L HN 0.060 nan 8.230 nan 0.000 0.446 97 S N 0.551 116.279 115.700 0.046 0.000 2.593 97 S HA 0.115 4.632 4.470 0.080 0.000 0.300 97 S C 1.384 176.031 174.600 0.078 0.000 1.267 97 S CA 0.516 58.780 58.200 0.106 0.000 1.065 97 S CB 0.274 63.481 63.200 0.013 0.000 0.807 97 S HN 0.649 nan 8.310 nan 0.000 0.499 98 G N 4.167 113.038 108.800 0.119 0.000 2.180 98 G HA2 -0.300 3.708 3.960 0.080 0.000 0.263 98 G HA3 -0.300 3.708 3.960 0.080 0.000 0.263 98 G C 0.046 174.971 174.900 0.042 0.000 0.989 98 G CA 1.062 46.211 45.100 0.082 0.000 0.692 98 G HN 1.187 nan 8.290 nan 0.000 0.526 99 R N -2.450 118.070 120.500 0.033 0.000 2.929 99 R HA 0.818 5.206 4.340 0.080 0.000 0.259 99 R C -0.602 175.679 176.300 -0.031 0.000 1.141 99 R CA -0.511 55.583 56.100 -0.010 0.000 0.991 99 R CB 0.372 30.660 30.300 -0.019 0.000 1.287 99 R HN 0.129 nan 8.270 nan 0.000 0.450 100 S N 0.222 115.891 115.700 -0.051 0.000 2.578 100 S HA 0.519 5.037 4.470 0.080 0.000 0.301 100 S C -0.976 173.594 174.600 -0.051 0.000 1.091 100 S CA -0.797 57.347 58.200 -0.093 0.000 1.032 100 S CB 0.877 64.019 63.200 -0.096 0.000 1.064 100 S HN 0.691 nan 8.310 nan 0.000 0.508 101 H N -1.024 117.957 119.070 -0.148 0.000 2.941 101 H HA 0.667 5.203 4.556 -0.033 0.000 0.344 101 H C -1.443 173.843 175.328 -0.069 0.000 1.235 101 H CA -0.976 54.996 56.048 -0.126 0.000 1.149 101 H CB 0.906 30.555 29.762 -0.188 0.000 1.885 101 H HN 0.436 nan 8.280 nan 0.000 0.558 102 S N 0.470 116.226 115.700 0.094 0.000 2.472 102 S HA 0.449 4.966 4.470 0.080 0.000 0.303 102 S C -0.504 174.177 174.600 0.135 0.000 1.099 102 S CA -0.723 57.499 58.200 0.037 0.000 1.077 102 S CB 1.609 64.821 63.200 0.019 0.000 1.031 102 S HN 0.406 nan 8.310 nan 0.000 0.487 103 V N 4.608 124.574 119.914 0.086 0.000 2.384 103 V HA 0.500 4.668 4.120 0.080 0.000 0.287 103 V C -0.592 175.537 176.094 0.059 0.000 1.020 103 V CA -0.481 61.884 62.300 0.108 0.000 0.850 103 V CB 1.095 32.987 31.823 0.116 0.000 0.987 103 V HN 0.754 nan 8.190 nan 0.000 0.436 104 I N 3.971 124.563 120.570 0.036 0.000 2.389 104 I HA 0.471 4.689 4.170 0.080 0.000 0.288 104 I C -0.073 176.064 176.117 0.032 0.000 0.999 104 I CA -0.167 61.147 61.300 0.024 0.000 1.129 104 I CB 2.037 39.990 38.000 -0.078 0.000 1.288 104 I HN 0.459 nan 8.210 nan 0.000 0.444 105 T N 5.216 119.815 114.554 0.075 0.000 2.792 105 T HA 0.679 5.077 4.350 0.080 0.000 0.280 105 T C -0.199 174.534 174.700 0.055 0.000 0.990 105 T CA -0.485 61.642 62.100 0.044 0.000 0.960 105 T CB 1.654 70.544 68.868 0.037 0.000 0.939 105 T HN 0.666 nan 8.240 nan 0.000 0.439 106 A N 2.924 125.736 122.820 -0.014 0.000 2.320 106 A HA 0.885 5.253 4.320 0.080 0.000 0.334 106 A C -0.709 176.728 177.584 -0.245 0.000 1.147 106 A CA -0.607 51.379 52.037 -0.086 0.000 0.820 106 A CB 1.026 20.007 19.000 -0.031 0.000 1.218 106 A HN 0.662 nan 8.150 nan 0.000 0.482 107 V N 0.803 120.399 119.914 -0.531 0.000 2.709 107 V HA 0.681 4.849 4.120 0.080 0.000 0.308 107 V C -0.086 175.678 176.094 -0.549 0.000 1.062 107 V CA -0.444 61.511 62.300 -0.575 0.000 0.901 107 V CB 1.988 33.332 31.823 -0.799 0.000 1.003 107 V HN 0.930 nan 8.190 nan 0.000 0.425 108 S N 4.839 120.342 115.700 -0.328 0.000 2.561 108 S HA 0.762 5.280 4.470 0.080 0.000 0.303 108 S C -1.010 173.465 174.600 -0.208 0.000 1.110 108 S CA -0.480 57.586 58.200 -0.223 0.000 1.034 108 S CB 0.771 63.877 63.200 -0.156 0.000 1.010 108 S HN 0.544 nan 8.310 nan 0.000 0.482 109 I N 4.608 125.067 120.570 -0.185 0.000 2.389 109 I HA 0.443 4.661 4.170 0.080 0.000 0.288 109 I C -0.511 175.504 176.117 -0.170 0.000 0.999 109 I CA -0.657 60.457 61.300 -0.310 0.000 1.129 109 I CB 1.707 39.339 38.000 -0.613 0.000 1.288 109 I HN 0.434 nan 8.210 nan 0.000 0.444 110 Q N 5.449 125.171 119.800 -0.131 0.000 2.340 110 Q HA 0.829 5.217 4.340 0.080 0.000 0.268 110 Q C -1.001 175.052 176.000 0.087 0.000 1.031 110 Q CA -0.666 55.156 55.803 0.031 0.000 0.804 110 Q CB 3.157 31.896 28.738 0.002 0.000 1.286 110 Q HN 0.808 nan 8.270 nan 0.000 0.448 111 A N 1.355 124.307 122.820 0.221 0.000 2.594 111 A HA 0.480 4.848 4.320 0.080 0.000 0.291 111 A C 0.382 178.061 177.584 0.160 0.000 1.105 111 A CA -0.557 51.606 52.037 0.210 0.000 0.694 111 A CB 0.953 20.168 19.000 0.359 0.000 1.291 111 A HN 0.693 nan 8.150 nan 0.000 0.410 112 E N 0.573 120.839 120.200 0.111 0.000 2.204 112 E HA -0.182 4.216 4.350 0.080 0.000 0.195 112 E C 0.702 177.351 176.600 0.082 0.000 0.990 112 E CA 2.047 58.490 56.400 0.072 0.000 0.821 112 E CB -0.221 29.503 29.700 0.041 0.000 0.750 112 E HN 0.583 nan 8.360 nan 0.000 0.477 113 N N -0.269 118.495 118.700 0.106 0.000 2.187 113 N HA 0.058 4.846 4.740 0.080 0.000 0.212 113 N C -0.860 174.701 175.510 0.085 0.000 1.152 113 N CA -0.189 52.903 53.050 0.070 0.000 0.872 113 N CB -0.034 38.482 38.487 0.047 0.000 1.025 113 N HN 0.425 nan 8.380 nan 0.000 0.514 114 H N -0.516 118.547 119.070 -0.011 0.000 3.153 114 H HA 0.335 4.939 4.556 0.080 0.000 0.323 114 H C -1.732 173.675 175.328 0.131 0.000 1.096 114 H CA -0.570 55.412 56.048 -0.111 0.000 1.385 114 H CB 1.174 30.624 29.762 -0.521 0.000 2.027 114 H HN 0.181 nan 8.280 nan 0.000 0.499 115 S N 3.833 119.767 115.700 0.390 0.000 2.549 115 S HA 0.541 5.059 4.470 0.080 0.000 0.280 115 S C -0.994 173.812 174.600 0.343 0.000 1.109 115 S CA -0.942 57.465 58.200 0.344 0.000 0.905 115 S CB 2.947 66.264 63.200 0.196 0.000 1.081 115 S HN 0.719 nan 8.310 nan 0.000 0.477 116 E N 0.482 120.862 120.200 0.298 0.000 2.321 116 E HA 0.552 4.949 4.350 0.080 0.000 0.281 116 E C -1.732 174.960 176.600 0.153 0.000 0.910 116 E CA -0.471 56.083 56.400 0.256 0.000 0.770 116 E CB 2.083 31.993 29.700 0.350 0.000 1.225 116 E HN 0.737 nan 8.360 nan 0.000 0.417 117 T N 3.868 118.506 114.554 0.141 0.000 2.916 117 T HA 0.681 5.079 4.350 0.080 0.000 0.298 117 T C -1.233 173.535 174.700 0.112 0.000 1.031 117 T CA -0.587 61.522 62.100 0.015 0.000 0.993 117 T CB 0.523 69.395 68.868 0.006 0.000 1.045 117 T HN 0.422 nan 8.240 nan 0.000 0.454 118 F N 0.290 120.249 119.950 0.015 0.000 2.711 118 F HA 0.812 5.385 4.527 0.077 0.000 0.313 118 F C -1.621 174.213 175.800 0.056 0.000 1.141 118 F CA -1.822 56.169 58.000 -0.016 0.000 0.941 118 F CB 1.029 39.984 39.000 -0.074 0.000 1.349 118 F HN 0.684 nan 8.300 nan 0.000 0.464 119 Y N -0.907 119.526 120.300 0.222 0.000 2.570 119 Y HA 0.735 5.345 4.550 0.101 0.000 0.345 119 Y C -1.766 174.274 175.900 0.232 0.000 1.014 119 Y CA -1.103 57.071 58.100 0.123 0.000 1.063 119 Y CB 2.003 40.496 38.460 0.054 0.000 1.272 119 Y HN 0.837 nan 8.280 nan 0.000 0.477 120 D N 2.436 123.099 120.400 0.439 0.000 2.757 120 D HA 0.220 4.908 4.640 0.080 0.000 0.249 120 D C -1.781 174.708 176.300 0.315 0.000 1.168 120 D CA -0.581 53.602 54.000 0.306 0.000 0.870 120 D CB 2.167 43.117 40.800 0.249 0.000 1.411 120 D HN 0.784 nan 8.370 nan 0.000 0.525 121 K N 2.266 122.841 120.400 0.291 0.000 2.221 121 K HA 0.504 4.871 4.320 0.080 0.000 0.258 121 K C -1.266 175.400 176.600 0.110 0.000 0.944 121 K CA -0.349 56.054 56.287 0.194 0.000 0.823 121 K CB 1.720 34.351 32.500 0.218 0.000 1.113 121 K HN 0.280 nan 8.250 nan 0.000 0.431 122 T N 2.592 117.186 114.554 0.065 0.000 2.861 122 T HA 0.137 4.535 4.350 0.080 0.000 0.287 122 T C -1.300 173.388 174.700 -0.019 0.000 1.003 122 T CA -0.673 61.444 62.100 0.029 0.000 0.977 122 T CB 1.407 70.292 68.868 0.029 0.000 0.996 122 T HN 0.632 nan 8.240 nan 0.000 0.448 123 E N 2.825 123.001 120.200 -0.041 0.000 2.200 123 E HA 0.451 4.849 4.350 0.080 0.000 0.283 123 E C -1.195 175.314 176.600 -0.152 0.000 1.015 123 E CA -0.519 55.822 56.400 -0.099 0.000 0.819 123 E CB 0.767 30.424 29.700 -0.070 0.000 1.081 123 E HN 0.296 nan 8.360 nan 0.000 0.397 124 V N 3.447 123.169 119.914 -0.321 0.000 2.409 124 V HA 0.529 4.697 4.120 0.080 0.000 0.291 124 V C -0.154 175.741 176.094 -0.331 0.000 1.020 124 V CA -0.723 61.371 62.300 -0.343 0.000 0.848 124 V CB 1.266 32.775 31.823 -0.524 0.000 0.990 124 V HN 0.783 nan 8.190 nan 0.000 0.430 125 A N 5.111 127.856 122.820 -0.125 0.000 2.292 125 A HA 0.864 5.231 4.320 0.080 0.000 0.319 125 A C -1.042 176.596 177.584 0.090 0.000 1.206 125 A CA -0.275 51.715 52.037 -0.078 0.000 0.835 125 A CB 0.511 19.421 19.000 -0.150 0.000 1.164 125 A HN 0.541 nan 8.150 nan 0.000 0.505 126 F N 0.784 120.630 119.950 -0.173 0.000 2.425 126 F HA 0.564 5.176 4.527 0.142 0.000 0.331 126 F C 0.133 175.847 175.800 -0.143 0.000 1.085 126 F CA -1.392 56.526 58.000 -0.136 0.000 1.028 126 F CB 1.126 40.080 39.000 -0.077 0.000 1.177 126 F HN 0.686 nan 8.300 nan 0.000 0.487 127 W N 0.831 122.130 121.300 -0.002 0.000 2.086 127 W HA 0.371 5.083 4.660 0.086 0.000 0.355 127 W C 0.295 176.775 176.519 -0.064 0.000 1.313 127 W CA -0.410 56.909 57.345 -0.044 0.000 1.358 127 W CB 0.310 29.713 29.460 -0.094 0.000 1.166 127 W HN 0.268 nan 8.180 nan 0.000 0.630 128 S N 1.656 117.494 115.700 0.231 0.000 2.531 128 S HA 0.323 4.841 4.470 0.080 0.000 0.279 128 S C -0.239 174.351 174.600 -0.017 0.000 1.305 128 S CA -0.591 57.658 58.200 0.082 0.000 1.058 128 S CB -0.051 63.191 63.200 0.069 0.000 0.899 128 S HN 0.181 nan 8.310 nan 0.000 0.493 129 L N 2.444 123.609 121.223 -0.097 0.000 2.334 129 L HA 0.619 5.007 4.340 0.080 0.000 0.270 129 L C 0.510 177.312 176.870 -0.114 0.000 1.018 129 L CA -0.697 54.012 54.840 -0.219 0.000 0.811 129 L CB 1.668 43.463 42.059 -0.441 0.000 1.271 129 L HN 0.690 nan 8.230 nan 0.000 0.443 130 S N -0.880 114.762 115.700 -0.096 0.000 2.621 130 S HA 0.333 4.850 4.470 0.080 0.000 0.302 130 S C 0.530 175.150 174.600 0.032 0.000 1.093 130 S CA -0.785 57.406 58.200 -0.015 0.000 1.017 130 S CB 1.988 65.189 63.200 0.002 0.000 1.077 130 S HN 0.588 nan 8.310 nan 0.000 0.517 131 E N 1.051 121.315 120.200 0.107 0.000 2.085 131 E HA -0.160 4.238 4.350 0.080 0.000 0.194 131 E C 1.649 178.456 176.600 0.345 0.000 0.994 131 E CA 1.262 57.813 56.400 0.252 0.000 0.801 131 E CB -0.214 29.666 29.700 0.299 0.000 0.743 131 E HN 0.691 nan 8.360 nan 0.000 0.453 132 E N 0.901 121.233 120.200 0.221 0.000 2.058 132 E HA -0.181 4.217 4.350 0.080 0.000 0.194 132 E C 2.028 178.756 176.600 0.213 0.000 0.997 132 E CA 0.938 57.465 56.400 0.211 0.000 0.801 132 E CB -0.109 29.664 29.700 0.121 0.000 0.746 132 E HN 0.429 nan 8.360 nan 0.000 0.450 133 E N 0.342 120.632 120.200 0.150 0.000 2.051 133 E HA -0.149 4.249 4.350 0.080 0.000 0.192 133 E C 2.331 179.095 176.600 0.274 0.000 0.991 133 E CA 0.912 57.421 56.400 0.183 0.000 0.799 133 E CB -0.177 29.567 29.700 0.074 0.000 0.748 133 E HN 0.252 nan 8.360 nan 0.000 0.449 134 I N -0.208 120.448 120.570 0.143 0.000 2.127 134 I HA -0.271 3.947 4.170 0.080 0.000 0.241 134 I C 2.064 178.187 176.117 0.011 0.000 1.075 134 I CA 1.424 62.766 61.300 0.070 0.000 1.334 134 I CB -0.370 37.527 38.000 -0.171 0.000 1.040 134 I HN 0.230 nan 8.210 nan 0.000 0.405 135 W N 0.818 122.212 121.300 0.158 0.000 2.418 135 W HA -0.122 4.593 4.660 0.091 0.000 0.292 135 W C 2.793 179.387 176.519 0.125 0.000 1.213 135 W CA 1.195 58.611 57.345 0.118 0.000 1.283 135 W CB -0.925 28.580 29.460 0.075 0.000 1.119 135 W HN -0.012 nan 8.180 nan 0.000 0.542 136 T N -0.281 114.474 114.554 0.335 0.000 2.684 136 T HA -0.342 4.056 4.350 0.080 0.000 0.267 136 T C 1.427 176.275 174.700 0.248 0.000 1.036 136 T CA 1.758 64.008 62.100 0.249 0.000 1.148 136 T CB -0.984 68.013 68.868 0.214 0.000 0.863 136 T HN 0.279 nan 8.240 nan 0.000 0.436 137 Y N 1.370 121.751 120.300 0.135 0.000 2.145 137 Y HA -0.150 4.444 4.550 0.073 0.000 0.286 137 Y C 2.238 178.173 175.900 0.058 0.000 1.145 137 Y CA 1.057 59.204 58.100 0.078 0.000 1.148 137 Y CB -0.291 38.245 38.460 0.127 0.000 0.981 137 Y HN 0.112 nan 8.280 nan 0.000 0.507 138 I N 0.453 121.011 120.570 -0.020 0.000 2.248 138 I HA -0.334 3.884 4.170 0.080 0.000 0.248 138 I C 2.129 178.218 176.117 -0.047 0.000 1.107 138 I CA 1.377 62.600 61.300 -0.128 0.000 1.373 138 I CB -0.431 37.503 38.000 -0.109 0.000 1.055 138 I HN 0.367 nan 8.210 nan 0.000 0.418 139 E N 0.450 120.689 120.200 0.064 0.000 2.118 139 E HA -0.222 4.176 4.350 0.080 0.000 0.195 139 E C 2.203 178.809 176.600 0.010 0.000 0.992 139 E CA 1.990 58.431 56.400 0.069 0.000 0.804 139 E CB -0.804 28.960 29.700 0.107 0.000 0.741 139 E HN 0.613 nan 8.360 nan 0.000 0.458 140 T N -1.095 113.447 114.554 -0.020 0.000 2.946 140 T HA -0.135 4.263 4.350 0.080 0.000 0.271 140 T C 1.015 175.669 174.700 -0.077 0.000 1.104 140 T CA 1.263 63.342 62.100 -0.035 0.000 1.114 140 T CB -0.186 68.668 68.868 -0.023 0.000 0.867 140 T HN 0.203 nan 8.240 nan 0.000 0.513 141 K N -0.294 120.034 120.400 -0.120 0.000 3.500 141 K HA -0.220 4.147 4.320 0.080 0.000 0.313 141 K C 1.056 177.567 176.600 -0.147 0.000 1.338 141 K CA 1.250 57.471 56.287 -0.110 0.000 0.963 141 K CB -1.358 31.111 32.500 -0.053 0.000 1.267 141 K HN 0.620 nan 8.250 nan 0.000 0.448 142 E N 0.242 120.300 120.200 -0.237 0.000 2.076 142 E HA -0.090 4.308 4.350 0.080 0.000 0.190 142 E C -0.988 175.474 176.600 -0.231 0.000 0.979 142 E CA 0.943 57.221 56.400 -0.204 0.000 0.807 142 E CB -0.206 29.400 29.700 -0.157 0.000 0.761 142 E HN 0.390 nan 8.360 nan 0.000 0.454 143 P HA -0.147 nan 4.420 nan 0.000 0.216 143 P C 1.238 178.472 177.300 -0.110 0.000 1.153 143 P CA 1.192 64.159 63.100 -0.223 0.000 0.848 143 P CB -0.075 31.444 31.700 -0.302 0.000 0.787 144 M N -0.260 119.269 119.600 -0.118 0.000 2.706 144 M HA -0.121 4.407 4.480 0.080 0.000 0.253 144 M C 1.243 177.512 176.300 -0.051 0.000 1.063 144 M CA 1.273 56.533 55.300 -0.067 0.000 1.067 144 M CB -1.824 30.742 32.600 -0.057 0.000 1.423 144 M HN 0.040 nan 8.290 nan 0.000 0.530 145 D N 0.139 120.504 120.400 -0.059 0.000 2.417 145 D HA 0.072 4.760 4.640 0.080 0.000 0.207 145 D C -0.221 176.050 176.300 -0.049 0.000 1.075 145 D CA 0.466 54.437 54.000 -0.047 0.000 0.851 145 D CB 0.690 41.462 40.800 -0.047 0.000 0.976 145 D HN 0.103 nan 8.370 nan 0.000 0.505 146 K N 0.009 120.375 120.400 -0.056 0.000 2.340 146 K HA 0.757 5.125 4.320 0.080 0.000 0.244 146 K C -0.753 175.812 176.600 -0.059 0.000 0.973 146 K CA -0.851 55.392 56.287 -0.073 0.000 0.828 146 K CB 1.885 34.310 32.500 -0.125 0.000 1.226 146 K HN 0.000 nan 8.250 nan 0.000 0.437 147 A N 0.674 123.454 122.820 -0.068 0.000 2.511 147 A HA 0.443 4.811 4.320 0.080 0.000 0.242 147 A C 1.202 178.770 177.584 -0.028 0.000 1.069 147 A CA 0.968 52.980 52.037 -0.042 0.000 0.763 147 A CB -1.068 17.908 19.000 -0.040 0.000 1.001 147 A HN 0.992 nan 8.150 nan 0.000 0.498 148 G N 0.967 109.775 108.800 0.013 0.000 2.179 148 G HA2 0.123 4.130 3.960 0.080 0.000 0.260 148 G HA3 0.123 4.130 3.960 0.080 0.000 0.260 148 G C 1.021 176.034 174.900 0.188 0.000 0.977 148 G CA 1.070 46.213 45.100 0.071 0.000 0.641 148 G HN 2.725 nan 8.290 nan 0.000 0.533 149 A N -2.576 120.324 122.820 0.134 0.000 2.930 149 A HA 0.303 4.671 4.320 0.080 0.000 0.273 149 A C 0.361 178.181 177.584 0.393 0.000 1.435 149 A CA 2.211 54.350 52.037 0.169 0.000 0.780 149 A CB -2.060 17.016 19.000 0.126 0.000 1.034 149 A HN 2.745 nan 8.150 nan 0.000 0.562 150 Y N -3.823 116.599 120.300 0.203 0.000 2.662 150 Y HA 0.620 5.191 4.550 0.035 0.000 0.334 150 Y C -0.262 175.772 175.900 0.223 0.000 1.185 150 Y CA -0.834 57.480 58.100 0.355 0.000 1.074 150 Y CB 0.215 38.958 38.460 0.473 0.000 1.330 150 Y HN 1.261 nan 8.280 nan 0.000 0.458 151 G N 1.777 110.638 108.800 0.102 0.000 2.542 151 G HA2 0.492 4.500 3.960 0.080 0.000 0.311 151 G HA3 0.492 4.500 3.960 0.080 0.000 0.311 151 G C -0.596 174.356 174.900 0.087 0.000 1.298 151 G CA -0.809 44.239 45.100 -0.087 0.000 0.973 151 G HN 1.135 nan 8.290 nan 0.000 0.487 152 I N 0.210 120.797 120.570 0.027 0.000 2.830 152 I HA 0.054 4.272 4.170 0.080 0.000 0.263 152 I C 1.163 177.338 176.117 0.097 0.000 1.230 152 I CA 0.602 61.985 61.300 0.138 0.000 1.480 152 I CB 0.021 38.047 38.000 0.043 0.000 1.095 152 I HN 0.453 nan 8.210 nan 0.000 0.455 153 Q N -0.156 119.675 119.800 0.052 0.000 2.199 153 Q HA 0.429 4.816 4.340 0.080 0.000 0.232 153 Q C 0.775 176.810 176.000 0.059 0.000 0.969 153 Q CA 0.258 56.114 55.803 0.089 0.000 0.925 153 Q CB 1.174 29.960 28.738 0.081 0.000 1.198 153 Q HN 0.431 nan 8.270 nan 0.000 0.494 154 G N 0.684 109.518 108.800 0.057 0.000 2.550 154 G HA2 -0.325 3.683 3.960 0.080 0.000 0.277 154 G HA3 -0.325 3.683 3.960 0.080 0.000 0.277 154 G C 0.488 175.385 174.900 -0.005 0.000 1.190 154 G CA 0.147 45.272 45.100 0.041 0.000 0.971 154 G HN 0.590 nan 8.290 nan 0.000 0.559 155 R N 1.671 122.169 120.500 -0.003 0.000 2.236 155 R HA 0.033 4.421 4.340 0.080 0.000 0.208 155 R C 2.814 178.788 176.300 -0.542 0.000 1.036 155 R CA 1.577 57.592 56.100 -0.141 0.000 1.001 155 R CB -0.959 29.346 30.300 0.008 0.000 0.896 155 R HN 0.699 nan 8.270 nan 0.000 0.464 156 G N 0.777 109.254 108.800 -0.538 0.000 2.471 156 G HA2 -0.181 3.827 3.960 0.080 0.000 0.219 156 G HA3 -0.181 3.827 3.960 0.080 0.000 0.219 156 G C 1.574 176.181 174.900 -0.488 0.000 1.125 156 G CA 0.696 45.263 45.100 -0.888 0.000 0.775 156 G HN 0.350 nan 8.290 nan 0.000 0.548 157 A N 1.047 123.745 122.820 -0.202 0.000 1.948 157 A HA -0.049 4.319 4.320 0.080 0.000 0.220 157 A C 2.311 179.866 177.584 -0.048 0.000 1.177 157 A CA 1.320 53.330 52.037 -0.045 0.000 0.636 157 A CB -0.397 18.611 19.000 0.014 0.000 0.815 157 A HN 0.389 nan 8.150 nan 0.000 0.449 158 L N -1.647 119.502 121.223 -0.124 0.000 2.362 158 L HA -0.110 4.278 4.340 0.080 0.000 0.219 158 L C 1.972 178.945 176.870 0.172 0.000 1.134 158 L CA 0.538 55.379 54.840 0.000 0.000 0.807 158 L CB -0.514 41.524 42.059 -0.035 0.000 0.927 158 L HN 0.306 nan 8.230 nan 0.000 0.447 159 F N -0.294 119.501 119.950 -0.258 0.000 2.416 159 F HA 0.061 4.630 4.527 0.069 0.000 0.296 159 F C 1.278 176.809 175.800 -0.448 0.000 1.099 159 F CA -0.394 57.316 58.000 -0.483 0.000 1.427 159 F CB -0.628 37.704 39.000 -1.113 0.000 1.079 159 F HN -0.275 nan 8.300 nan 0.000 0.536 160 V N 1.638 121.513 119.914 -0.064 0.000 2.455 160 V HA 0.037 4.205 4.120 0.080 0.000 0.273 160 V C 1.332 177.378 176.094 -0.079 0.000 1.045 160 V CA -0.284 61.996 62.300 -0.033 0.000 0.976 160 V CB 1.277 33.154 31.823 0.090 0.000 0.993 160 V HN 0.126 nan 8.190 nan 0.000 0.475 161 K N 4.465 124.611 120.400 -0.423 0.000 2.098 161 K HA 0.044 4.412 4.320 0.080 0.000 0.203 161 K C 0.606 177.003 176.600 -0.339 0.000 1.051 161 K CA 1.063 56.851 56.287 -0.831 0.000 0.957 161 K CB 0.277 31.999 32.500 -1.297 0.000 0.738 161 K HN 0.828 nan 8.250 nan 0.000 0.447 162 K N -0.580 119.698 120.400 -0.203 0.000 2.711 162 K HA 0.261 4.628 4.320 0.080 0.000 0.294 162 K C -1.323 175.243 176.600 -0.058 0.000 1.037 162 K CA -0.999 55.228 56.287 -0.100 0.000 0.858 162 K CB 0.664 33.093 32.500 -0.117 0.000 1.521 162 K HN 0.078 nan 8.250 nan 0.000 0.386 163 I N -1.955 118.599 120.570 -0.026 0.000 2.969 163 I HA 0.667 4.884 4.170 0.080 0.000 0.307 163 I C -1.645 174.460 176.117 -0.019 0.000 1.149 163 I CA -0.633 60.657 61.300 -0.018 0.000 1.008 163 I CB 2.493 40.510 38.000 0.029 0.000 1.232 163 I HN 0.675 nan 8.210 nan 0.000 0.435 164 D N 2.667 123.055 120.400 -0.021 0.000 2.389 164 D HA 0.725 5.413 4.640 0.080 0.000 0.256 164 D C -0.096 176.207 176.300 0.005 0.000 1.239 164 D CA 0.448 54.442 54.000 -0.011 0.000 0.925 164 D CB 1.313 42.101 40.800 -0.020 0.000 1.145 164 D HN 1.142 nan 8.370 nan 0.000 0.542 165 G N 2.848 111.660 108.800 0.019 0.000 2.366 165 G HA2 0.104 4.111 3.960 0.080 0.000 0.190 165 G HA3 0.104 4.111 3.960 0.080 0.000 0.190 165 G C -1.545 173.386 174.900 0.051 0.000 1.299 165 G CA -0.589 44.532 45.100 0.036 0.000 1.056 165 G HN 0.385 nan 8.290 nan 0.000 0.468 166 D N -0.670 119.769 120.400 0.066 0.000 2.441 166 D HA 0.485 5.173 4.640 0.080 0.000 0.231 166 D C 0.789 177.129 176.300 0.067 0.000 1.073 166 D CA -0.749 53.305 54.000 0.089 0.000 0.850 166 D CB 1.013 41.886 40.800 0.122 0.000 1.062 166 D HN 0.408 nan 8.370 nan 0.000 0.524 167 Y N 4.400 124.621 120.300 -0.132 0.000 2.139 167 Y HA -0.345 4.257 4.550 0.086 0.000 0.282 167 Y C 0.831 176.592 175.900 -0.233 0.000 1.179 167 Y CA 1.904 59.864 58.100 -0.234 0.000 1.161 167 Y CB -0.160 38.045 38.460 -0.424 0.000 0.970 167 Y HN 0.492 nan 8.280 nan 0.000 0.511 168 Y N -1.137 119.259 120.300 0.161 0.000 2.293 168 Y HA -0.179 4.420 4.550 0.081 0.000 0.291 168 Y C 3.039 178.928 175.900 -0.017 0.000 1.137 168 Y CA 1.422 59.558 58.100 0.060 0.000 1.202 168 Y CB -1.150 37.380 38.460 0.117 0.000 0.990 168 Y HN 0.184 nan 8.280 nan 0.000 0.537 169 S N -0.417 115.360 115.700 0.129 0.000 2.383 169 S HA -0.136 4.382 4.470 0.080 0.000 0.227 169 S C 2.148 176.751 174.600 0.004 0.000 1.026 169 S CA 1.270 59.519 58.200 0.083 0.000 0.981 169 S CB -0.601 62.662 63.200 0.106 0.000 0.818 169 S HN 0.203 nan 8.310 nan 0.000 0.472 170 V N 1.906 121.783 119.914 -0.062 0.000 2.407 170 V HA -0.132 4.036 4.120 0.080 0.000 0.248 170 V C 2.374 178.370 176.094 -0.163 0.000 1.055 170 V CA 1.902 64.139 62.300 -0.105 0.000 1.049 170 V CB -0.608 31.134 31.823 -0.135 0.000 0.662 170 V HN 0.535 nan 8.190 nan 0.000 0.455 171 M N -0.618 118.850 119.600 -0.220 0.000 2.460 171 M HA 0.072 4.600 4.480 0.080 0.000 0.263 171 M C 1.640 177.896 176.300 -0.073 0.000 1.071 171 M CA 1.473 56.672 55.300 -0.168 0.000 1.096 171 M CB 0.120 32.646 32.600 -0.123 0.000 1.408 171 M HN 0.583 nan 8.290 nan 0.000 0.463 172 G N 0.454 109.229 108.800 -0.042 0.000 2.425 172 G HA2 -0.071 3.937 3.960 0.080 0.000 0.177 172 G HA3 -0.071 3.937 3.960 0.080 0.000 0.177 172 G C -0.634 174.261 174.900 -0.009 0.000 0.999 172 G CA -0.569 44.514 45.100 -0.028 0.000 0.723 172 G HN 0.285 nan 8.290 nan 0.000 0.491 173 L N 1.807 123.047 121.223 0.027 0.000 2.661 173 L HA 0.601 4.988 4.340 0.080 0.000 0.263 173 L C -2.539 174.389 176.870 0.097 0.000 0.956 173 L CA -1.699 53.161 54.840 0.034 0.000 0.918 173 L CB 2.025 44.083 42.059 -0.001 0.000 1.280 173 L HN -0.110 nan 8.230 nan 0.000 0.416 174 P HA 0.068 nan 4.420 nan 0.000 0.263 174 P C 0.973 178.359 177.300 0.144 0.000 1.601 174 P CA -0.065 63.142 63.100 0.177 0.000 1.161 174 P CB 0.495 32.335 31.700 0.234 0.000 1.730 175 I N 3.929 124.557 120.570 0.097 0.000 2.286 175 I HA -0.274 3.944 4.170 0.080 0.000 0.248 175 I C 2.229 178.352 176.117 0.011 0.000 1.115 175 I CA 2.032 63.338 61.300 0.010 0.000 1.392 175 I CB -0.468 37.466 38.000 -0.110 0.000 1.065 175 I HN 0.230 nan 8.210 nan 0.000 0.418 176 S N -0.289 115.431 115.700 0.033 0.000 2.368 176 S HA -0.188 4.330 4.470 0.080 0.000 0.224 176 S C 2.107 176.711 174.600 0.007 0.000 1.029 176 S CA 0.949 59.159 58.200 0.017 0.000 0.988 176 S CB -0.631 62.589 63.200 0.033 0.000 0.838 176 S HN 0.451 nan 8.310 nan 0.000 0.462 177 K N 0.719 121.125 120.400 0.010 0.000 2.148 177 K HA -0.016 4.351 4.320 0.080 0.000 0.204 177 K C 2.279 178.882 176.600 0.005 0.000 1.050 177 K CA 1.610 57.846 56.287 -0.085 0.000 0.942 177 K CB -0.470 31.912 32.500 -0.196 0.000 0.724 177 K HN 0.438 nan 8.250 nan 0.000 0.446 178 T N 1.616 116.255 114.554 0.141 0.000 2.777 178 T HA -0.139 4.259 4.350 0.080 0.000 0.266 178 T C 1.644 176.373 174.700 0.048 0.000 1.040 178 T CA 1.045 63.237 62.100 0.153 0.000 1.141 178 T CB -0.078 68.837 68.868 0.078 0.000 0.868 178 T HN 0.178 nan 8.240 nan 0.000 0.444 179 M N 1.505 121.116 119.600 0.018 0.000 2.086 179 M HA -0.065 4.463 4.480 0.080 0.000 0.261 179 M C 2.133 178.455 176.300 0.037 0.000 1.067 179 M CA 1.666 56.971 55.300 0.009 0.000 1.116 179 M CB -0.670 31.927 32.600 -0.004 0.000 1.348 179 M HN 0.123 nan 8.290 nan 0.000 0.407 180 R N -0.156 120.361 120.500 0.028 0.000 2.096 180 R HA -0.064 4.324 4.340 0.080 0.000 0.235 180 R C 2.299 178.658 176.300 0.098 0.000 1.127 180 R CA 1.515 57.642 56.100 0.046 0.000 0.968 180 R CB -0.569 29.724 30.300 -0.012 0.000 0.861 180 R HN 0.549 nan 8.270 nan 0.000 0.440 181 A N 0.967 123.831 122.820 0.073 0.000 1.929 181 A HA -0.065 4.302 4.320 0.080 0.000 0.216 181 A C 2.096 179.844 177.584 0.272 0.000 1.176 181 A CA 0.926 53.053 52.037 0.150 0.000 0.628 181 A CB -0.389 18.719 19.000 0.180 0.000 0.816 181 A HN 0.173 nan 8.150 nan 0.000 0.444 182 L N -0.922 120.388 121.223 0.144 0.000 2.191 182 L HA -0.153 4.235 4.340 0.080 0.000 0.212 182 L C 2.684 179.688 176.870 0.223 0.000 1.103 182 L CA 0.946 55.862 54.840 0.127 0.000 0.769 182 L CB -0.411 41.645 42.059 -0.005 0.000 0.908 182 L HN 0.360 nan 8.230 nan 0.000 0.438 183 R N -0.808 119.812 120.500 0.200 0.000 2.152 183 R HA -0.154 4.233 4.340 0.080 0.000 0.232 183 R C 1.289 177.648 176.300 0.099 0.000 1.117 183 R CA 1.029 57.206 56.100 0.128 0.000 0.981 183 R CB -0.300 30.057 30.300 0.096 0.000 0.870 183 R HN 0.418 nan 8.270 nan 0.000 0.451 184 H N -1.505 117.671 119.070 0.177 0.000 2.538 184 H HA 0.178 4.783 4.556 0.080 0.000 0.286 184 H C -0.586 174.809 175.328 0.111 0.000 1.035 184 H CA 0.122 56.258 56.048 0.147 0.000 1.169 184 H CB 0.082 29.938 29.762 0.157 0.000 1.417 184 H HN -0.036 nan 8.280 nan 0.000 0.567 185 F N 0.000 120.020 119.950 0.116 0.000 2.286 185 F HA 0.000 4.575 4.527 0.080 0.000 0.279 185 F CA 0.000 58.046 58.000 0.077 0.000 1.383 185 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 185 F HN 0.000 nan 8.300 nan 0.000 0.574