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 2zl4_1_H DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAA MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.252 176.300 -0.079 0.000 2.045 20 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 20 D CB 0.000 40.813 40.800 0.021 0.000 0.688 21 I N 4.034 124.484 120.570 -0.200 0.000 2.226 21 I HA -0.180 3.990 4.170 0.000 0.000 0.245 21 I C 1.471 177.405 176.117 -0.304 0.000 1.100 21 I CA 1.542 62.656 61.300 -0.310 0.000 1.374 21 I CB -0.203 37.503 38.000 -0.490 0.000 1.057 21 I HN 0.459 nan 8.210 nan 0.000 0.413 22 Y N 0.052 120.343 120.300 -0.016 0.000 2.200 22 Y HA -0.146 4.404 4.550 -0.000 0.000 0.290 22 Y C 2.779 178.675 175.900 -0.007 0.000 1.137 22 Y CA 1.420 59.513 58.100 -0.012 0.000 1.163 22 Y CB -1.289 37.164 38.460 -0.010 0.000 0.988 22 Y HN 0.087 nan 8.280 nan 0.000 0.518 23 S N -0.176 115.594 115.700 0.116 0.000 2.399 23 S HA -0.174 4.296 4.470 0.000 0.000 0.231 23 S C 2.134 176.761 174.600 0.045 0.000 1.022 23 S CA 0.942 59.176 58.200 0.057 0.000 0.983 23 S CB -0.179 63.034 63.200 0.021 0.000 0.803 23 S HN 0.276 nan 8.310 nan 0.000 0.480 24 R N 1.512 122.022 120.500 0.018 0.000 2.062 24 R HA 0.103 4.443 4.340 0.000 0.000 0.229 24 R C 2.072 178.387 176.300 0.026 0.000 1.128 24 R CA 1.181 57.286 56.100 0.009 0.000 0.960 24 R CB -0.931 29.353 30.300 -0.027 0.000 0.855 24 R HN 0.423 nan 8.270 nan 0.000 0.432 25 L N 0.773 122.008 121.223 0.021 0.000 2.131 25 L HA -0.178 4.162 4.340 0.000 0.000 0.210 25 L C 2.413 179.332 176.870 0.082 0.000 1.092 25 L CA 0.461 55.321 54.840 0.034 0.000 0.759 25 L CB -0.459 41.611 42.059 0.019 0.000 0.903 25 L HN 0.142 nan 8.230 nan 0.000 0.435 26 L N 0.398 121.687 121.223 0.110 0.000 2.131 26 L HA -0.204 4.136 4.340 0.000 0.000 0.210 26 L C 2.471 179.447 176.870 0.177 0.000 1.092 26 L CA 1.711 56.645 54.840 0.157 0.000 0.759 26 L CB -0.652 41.502 42.059 0.157 0.000 0.903 26 L HN 0.138 nan 8.230 nan 0.000 0.435 27 K N -0.780 119.703 120.400 0.138 0.000 2.209 27 K HA -0.181 4.139 4.320 0.000 0.000 0.204 27 K C 0.644 177.298 176.600 0.090 0.000 1.048 27 K CA 1.619 57.982 56.287 0.126 0.000 0.940 27 K CB -0.009 32.544 32.500 0.087 0.000 0.729 27 K HN 0.344 nan 8.250 nan 0.000 0.451 28 D N 0.047 120.495 120.400 0.080 0.000 2.342 28 D HA 0.093 4.733 4.640 0.000 0.000 0.221 28 D C -0.510 175.839 176.300 0.081 0.000 1.101 28 D CA 0.086 54.125 54.000 0.065 0.000 0.837 28 D CB 0.339 41.170 40.800 0.051 0.000 0.938 28 D HN 0.135 nan 8.370 nan 0.000 0.508 29 R N -0.383 120.177 120.500 0.100 0.000 3.656 29 R HA -0.173 4.167 4.340 0.000 0.000 0.297 29 R C -0.572 175.811 176.300 0.138 0.000 1.166 29 R CA 0.384 56.548 56.100 0.107 0.000 0.799 29 R CB -2.609 27.735 30.300 0.073 0.000 1.285 29 R HN 0.305 nan 8.270 nan 0.000 0.477 30 I N 1.258 121.917 120.570 0.148 0.000 2.339 30 I HA 0.302 4.472 4.170 0.000 0.000 0.290 30 I C 0.414 176.639 176.117 0.181 0.000 0.994 30 I CA -0.912 60.500 61.300 0.187 0.000 1.191 30 I CB 1.898 39.966 38.000 0.113 0.000 1.343 30 I HN -0.180 nan 8.210 nan 0.000 0.458 31 V N 7.533 127.578 119.914 0.219 0.000 2.581 31 V HA 0.441 4.561 4.120 0.000 0.000 0.303 31 V C -0.372 175.841 176.094 0.198 0.000 1.041 31 V CA -0.680 61.727 62.300 0.178 0.000 0.907 31 V CB 2.150 34.063 31.823 0.151 0.000 0.994 31 V HN 0.380 nan 8.190 nan 0.000 0.442 32 L N 4.987 126.288 121.223 0.129 0.000 2.325 32 L HA 0.546 4.886 4.340 0.000 0.000 0.281 32 L C -0.708 176.195 176.870 0.055 0.000 1.004 32 L CA -0.210 54.699 54.840 0.115 0.000 0.823 32 L CB 1.605 43.715 42.059 0.086 0.000 1.236 32 L HN 0.523 nan 8.230 nan 0.000 0.415 33 L N 3.660 124.933 121.223 0.083 0.000 2.301 33 L HA 0.657 4.997 4.340 0.000 0.000 0.278 33 L C -0.322 176.577 176.870 0.048 0.000 1.022 33 L CA 0.227 55.098 54.840 0.051 0.000 0.854 33 L CB 1.051 43.149 42.059 0.065 0.000 1.226 33 L HN 0.546 nan 8.230 nan 0.000 0.429 34 S N 3.755 119.466 115.700 0.017 0.000 2.500 34 S HA 0.927 5.397 4.470 0.000 0.000 0.301 34 S C -0.021 174.584 174.600 0.009 0.000 1.092 34 S CA 0.349 58.561 58.200 0.020 0.000 1.030 34 S CB 0.951 64.157 63.200 0.010 0.000 1.031 34 S HN 1.681 nan 8.310 nan 0.000 0.483 35 G N 3.315 112.127 108.800 0.019 0.000 2.760 35 G HA2 -0.120 3.840 3.960 0.000 0.000 0.246 35 G HA3 -0.120 3.840 3.960 0.000 0.000 0.246 35 G C -0.876 174.035 174.900 0.018 0.000 1.359 35 G CA -0.650 44.460 45.100 0.016 0.000 0.861 35 G HN 0.787 nan 8.290 nan 0.000 0.541 36 E N -0.557 119.652 120.200 0.016 0.000 2.481 36 E HA 0.131 4.481 4.350 0.000 0.000 0.263 36 E C 0.615 177.225 176.600 0.017 0.000 0.992 36 E CA 0.508 56.919 56.400 0.018 0.000 0.938 36 E CB 0.577 30.286 29.700 0.016 0.000 0.933 36 E HN 0.423 nan 8.360 nan 0.000 0.453 37 I N 3.720 124.302 120.570 0.021 0.000 2.315 37 I HA 0.094 4.264 4.170 0.000 0.000 0.291 37 I C 0.206 176.333 176.117 0.017 0.000 1.006 37 I CA -0.390 60.923 61.300 0.023 0.000 1.265 37 I CB 0.646 38.666 38.000 0.032 0.000 1.387 37 I HN 0.488 nan 8.210 nan 0.000 0.475 38 N N 2.822 121.531 118.700 0.015 0.000 2.972 38 N HA 0.273 5.013 4.740 0.000 0.000 0.262 38 N C -0.103 175.414 175.510 0.012 0.000 1.478 38 N CA -0.761 52.295 53.050 0.011 0.000 0.841 38 N CB 0.500 38.992 38.487 0.007 0.000 1.512 38 N HN 0.179 nan 8.380 nan 0.000 0.548 39 D N -0.404 120.001 120.400 0.008 0.000 2.133 39 D HA -0.167 4.473 4.640 0.000 0.000 0.195 39 D C 1.442 177.747 176.300 0.008 0.000 0.997 39 D CA 1.548 55.553 54.000 0.009 0.000 0.840 39 D CB -0.269 40.534 40.800 0.005 0.000 0.947 39 D HN 0.495 nan 8.370 nan 0.000 0.452 40 S N -0.510 115.193 115.700 0.005 0.000 2.348 40 S HA -0.124 4.346 4.470 0.000 0.000 0.221 40 S C 2.134 176.735 174.600 0.002 0.000 1.033 40 S CA 1.029 59.230 58.200 0.002 0.000 1.010 40 S CB -0.330 62.869 63.200 -0.002 0.000 0.891 40 S HN 0.055 nan 8.310 nan 0.000 0.442 41 V N 2.085 122.000 119.914 0.002 0.000 2.407 41 V HA -0.131 3.989 4.120 0.000 0.000 0.248 41 V C 2.776 178.879 176.094 0.014 0.000 1.055 41 V CA 1.753 64.054 62.300 0.002 0.000 1.049 41 V CB -1.254 30.572 31.823 0.004 0.000 0.662 41 V HN 0.605 nan 8.190 nan 0.000 0.455 42 A N -0.707 122.126 122.820 0.022 0.000 1.902 42 A HA -0.237 4.083 4.320 0.000 0.000 0.217 42 A C 2.567 180.171 177.584 0.033 0.000 1.181 42 A CA 2.197 54.254 52.037 0.034 0.000 0.623 42 A CB -0.817 18.204 19.000 0.035 0.000 0.818 42 A HN 0.503 nan 8.150 nan 0.000 0.443 43 S N -0.656 115.058 115.700 0.023 0.000 2.382 43 S HA -0.156 4.314 4.470 0.000 0.000 0.228 43 S C 2.305 176.921 174.600 0.026 0.000 1.027 43 S CA 1.969 60.184 58.200 0.024 0.000 0.991 43 S CB -0.466 62.743 63.200 0.015 0.000 0.823 43 S HN 0.631 nan 8.310 nan 0.000 0.469 44 S N 0.587 116.297 115.700 0.016 0.000 2.368 44 S HA -0.009 4.461 4.470 0.000 0.000 0.225 44 S C 1.784 176.401 174.600 0.027 0.000 1.030 44 S CA 1.265 59.471 58.200 0.010 0.000 0.999 44 S CB -0.425 62.769 63.200 -0.010 0.000 0.844 44 S HN 0.558 nan 8.310 nan 0.000 0.459 45 I N 1.460 122.052 120.570 0.037 0.000 2.546 45 I HA -0.012 4.158 4.170 0.000 0.000 0.255 45 I C 2.262 178.425 176.117 0.076 0.000 1.163 45 I CA 0.663 61.998 61.300 0.058 0.000 1.457 45 I CB -1.296 36.741 38.000 0.061 0.000 1.092 45 I HN 0.221 nan 8.210 nan 0.000 0.434 46 V N 1.377 121.333 119.914 0.070 0.000 2.323 46 V HA -0.164 3.956 4.120 0.000 0.000 0.244 46 V C 2.833 178.985 176.094 0.097 0.000 1.041 46 V CA 1.654 64.004 62.300 0.083 0.000 1.025 46 V CB -0.888 30.975 31.823 0.067 0.000 0.656 46 V HN 0.416 nan 8.190 nan 0.000 0.451 47 A N -0.701 122.168 122.820 0.082 0.000 1.908 47 A HA -0.305 4.015 4.320 0.000 0.000 0.218 47 A C 2.150 179.818 177.584 0.141 0.000 1.181 47 A CA 2.058 54.151 52.037 0.093 0.000 0.627 47 A CB -0.484 18.547 19.000 0.051 0.000 0.818 47 A HN 0.646 nan 8.150 nan 0.000 0.445 48 Q N -0.625 119.251 119.800 0.127 0.000 2.119 48 Q HA -0.027 4.313 4.340 0.000 0.000 0.201 48 Q C 2.072 178.205 176.000 0.222 0.000 0.972 48 Q CA 1.181 57.097 55.803 0.189 0.000 0.847 48 Q CB -0.262 28.556 28.738 0.133 0.000 0.903 48 Q HN 0.683 nan 8.270 nan 0.000 0.433 49 L N 0.190 121.505 121.223 0.153 0.000 2.027 49 L HA -0.181 4.159 4.340 0.000 0.000 0.206 49 L C 2.285 179.220 176.870 0.109 0.000 1.074 49 L CA 0.922 55.835 54.840 0.122 0.000 0.745 49 L CB -0.374 41.749 42.059 0.107 0.000 0.898 49 L HN 0.246 nan 8.230 nan 0.000 0.433 50 L N -1.133 120.169 121.223 0.131 0.000 2.046 50 L HA -0.260 4.080 4.340 0.000 0.000 0.208 50 L C 2.590 179.524 176.870 0.107 0.000 1.077 50 L CA 1.284 56.191 54.840 0.112 0.000 0.747 50 L CB -0.596 41.545 42.059 0.138 0.000 0.896 50 L HN 0.205 nan 8.230 nan 0.000 0.432 51 F N 0.752 120.722 119.950 0.034 0.000 2.102 51 F HA -0.221 4.306 4.527 0.000 0.000 0.298 51 F C 2.190 178.003 175.800 0.022 0.000 1.105 51 F CA 1.529 59.545 58.000 0.027 0.000 1.239 51 F CB -0.320 38.698 39.000 0.031 0.000 0.991 51 F HN -0.138 nan 8.300 nan 0.000 0.474 52 L N 0.255 121.367 121.223 -0.184 0.000 2.046 52 L HA -0.222 4.118 4.340 0.000 0.000 0.208 52 L C 2.602 179.330 176.870 -0.237 0.000 1.077 52 L CA 1.968 56.638 54.840 -0.284 0.000 0.747 52 L CB -0.889 41.154 42.059 -0.027 0.000 0.896 52 L HN 0.305 nan 8.230 nan 0.000 0.432 53 E N 0.448 120.567 120.200 -0.134 0.000 2.085 53 E HA -0.263 4.087 4.350 0.000 0.000 0.194 53 E C 2.199 178.708 176.600 -0.151 0.000 0.994 53 E CA 1.237 57.565 56.400 -0.119 0.000 0.801 53 E CB 0.013 29.657 29.700 -0.094 0.000 0.743 53 E HN 0.462 nan 8.360 nan 0.000 0.453 54 A N 1.280 123.994 122.820 -0.176 0.000 1.940 54 A HA -0.209 4.111 4.320 0.000 0.000 0.219 54 A C 1.985 179.444 177.584 -0.208 0.000 1.176 54 A CA 1.621 53.560 52.037 -0.163 0.000 0.631 54 A CB -0.424 18.500 19.000 -0.128 0.000 0.814 54 A HN 0.240 nan 8.150 nan 0.000 0.446 55 E N -0.441 119.553 120.200 -0.344 0.000 2.107 55 E HA -0.048 4.302 4.350 0.000 0.000 0.191 55 E C -0.144 176.356 176.600 -0.167 0.000 0.982 55 E CA 0.930 57.154 56.400 -0.293 0.000 0.809 55 E CB 0.053 29.494 29.700 -0.431 0.000 0.756 55 E HN 0.585 nan 8.360 nan 0.000 0.459 56 D N -1.251 119.059 120.400 -0.150 0.000 2.300 56 D HA 0.043 4.683 4.640 0.000 0.000 0.218 56 D C -2.380 173.870 176.300 -0.084 0.000 1.326 56 D CA -1.075 52.868 54.000 -0.095 0.000 0.942 56 D CB 1.488 42.245 40.800 -0.072 0.000 1.495 56 D HN -0.176 nan 8.370 nan 0.000 0.545 57 P HA -0.010 nan 4.420 nan 0.000 0.239 57 P C 0.644 177.911 177.300 -0.056 0.000 1.184 57 P CA 0.584 63.639 63.100 -0.074 0.000 0.760 57 P CB 0.889 32.541 31.700 -0.080 0.000 0.884 58 E N -0.019 120.153 120.200 -0.045 0.000 2.228 58 E HA 0.061 4.411 4.350 0.000 0.000 0.197 58 E C 0.662 177.249 176.600 -0.022 0.000 0.909 58 E CA 0.222 56.603 56.400 -0.032 0.000 0.911 58 E CB -0.297 29.387 29.700 -0.027 0.000 0.887 58 E HN 0.100 nan 8.360 nan 0.000 0.481 59 K N 2.514 122.901 120.400 -0.021 0.000 2.527 59 K HA -0.044 4.276 4.320 0.000 0.000 0.278 59 K C -0.227 176.374 176.600 0.000 0.000 0.981 59 K CA 0.238 56.520 56.287 -0.008 0.000 1.009 59 K CB 0.255 32.749 32.500 -0.010 0.000 0.895 59 K HN -0.149 nan 8.250 nan 0.000 0.493 60 D N 1.719 122.129 120.400 0.016 0.000 2.363 60 D HA 0.202 4.842 4.640 0.000 0.000 0.240 60 D C 0.065 176.388 176.300 0.038 0.000 1.236 60 D CA 0.277 54.293 54.000 0.027 0.000 0.927 60 D CB 0.431 41.257 40.800 0.043 0.000 1.150 60 D HN 0.334 nan 8.370 nan 0.000 0.458 61 I N -0.335 120.264 120.570 0.047 0.000 2.582 61 I HA 0.384 4.554 4.170 0.000 0.000 0.292 61 I C 0.345 176.513 176.117 0.084 0.000 1.066 61 I CA -0.868 60.472 61.300 0.068 0.000 1.053 61 I CB 2.349 40.385 38.000 0.060 0.000 1.241 61 I HN 0.238 nan 8.210 nan 0.000 0.421 62 G N 5.852 114.730 108.800 0.129 0.000 2.468 62 G HA2 0.516 4.476 3.960 0.000 0.000 0.320 62 G HA3 0.516 4.476 3.960 0.000 0.000 0.320 62 G C -1.118 173.888 174.900 0.176 0.000 1.137 62 G CA -0.320 44.863 45.100 0.137 0.000 0.984 62 G HN 0.381 nan 8.290 nan 0.000 0.462 63 L N 3.864 125.125 121.223 0.063 0.000 2.288 63 L HA 0.496 4.836 4.340 0.000 0.000 0.283 63 L C -0.970 175.922 176.870 0.036 0.000 1.072 63 L CA -1.263 53.637 54.840 0.100 0.000 0.862 63 L CB -0.266 41.831 42.059 0.063 0.000 1.245 63 L HN 0.448 nan 8.230 nan 0.000 0.432 64 Y N 5.429 125.773 120.300 0.073 0.000 2.359 64 Y HA 0.419 4.969 4.550 -0.000 0.000 0.334 64 Y C 0.273 176.207 175.900 0.058 0.000 1.058 64 Y CA -0.006 58.136 58.100 0.071 0.000 1.244 64 Y CB 0.649 39.153 38.460 0.074 0.000 1.187 64 Y HN 0.405 nan 8.280 nan 0.000 0.510 65 I N 3.894 124.545 120.570 0.135 0.000 2.389 65 I HA 0.282 4.452 4.170 0.000 0.000 0.288 65 I C -0.447 175.725 176.117 0.092 0.000 0.999 65 I CA -0.476 60.882 61.300 0.097 0.000 1.129 65 I CB 1.474 39.506 38.000 0.052 0.000 1.288 65 I HN 0.636 nan 8.210 nan 0.000 0.444 66 N N 4.636 123.387 118.700 0.085 0.000 2.690 66 N HA 0.319 5.059 4.740 0.000 0.000 0.255 66 N C -1.516 174.025 175.510 0.052 0.000 1.195 66 N CA -0.000 53.092 53.050 0.070 0.000 0.790 66 N CB 1.028 39.562 38.487 0.079 0.000 1.216 66 N HN 0.602 nan 8.380 nan 0.000 0.528 67 S N 2.460 118.185 115.700 0.042 0.000 2.546 67 S HA 0.559 5.029 4.470 0.000 0.000 0.274 67 S C -2.381 172.232 174.600 0.023 0.000 1.121 67 S CA -1.292 56.927 58.200 0.033 0.000 0.887 67 S CB 1.934 65.154 63.200 0.035 0.000 1.094 67 S HN 0.388 nan 8.310 nan 0.000 0.474 68 P HA 0.326 nan 4.420 nan 0.000 0.261 68 P C 0.787 178.086 177.300 -0.001 0.000 1.268 68 P CA 0.690 63.798 63.100 0.014 0.000 0.833 68 P CB 0.081 31.798 31.700 0.028 0.000 1.231 69 G N -1.237 107.568 108.800 0.009 0.000 2.342 69 G HA2 0.339 4.299 3.960 0.000 0.000 0.220 69 G HA3 0.339 4.299 3.960 0.000 0.000 0.220 69 G C -0.432 174.482 174.900 0.025 0.000 1.243 69 G CA -0.306 44.801 45.100 0.013 0.000 1.083 69 G HN 0.545 nan 8.290 nan 0.000 0.500 70 G N -2.667 106.150 108.800 0.027 0.000 2.351 70 G HA2 0.548 4.508 3.960 0.000 0.000 0.279 70 G HA3 0.548 4.508 3.960 0.000 0.000 0.279 70 G C -0.635 174.271 174.900 0.010 0.000 1.297 70 G CA 0.539 45.651 45.100 0.021 0.000 0.886 70 G HN 1.812 nan 8.290 nan 0.000 0.493 71 V N 1.773 121.689 119.914 0.004 0.000 2.599 71 V HA 0.130 4.250 4.120 0.000 0.000 0.300 71 V C 1.942 178.023 176.094 -0.021 0.000 1.034 71 V CA 0.388 62.684 62.300 -0.007 0.000 1.115 71 V CB 0.694 32.515 31.823 -0.003 0.000 0.934 71 V HN 0.606 nan 8.190 nan 0.000 0.485 72 I N 3.765 124.309 120.570 -0.044 0.000 2.142 72 I HA -0.223 3.947 4.170 0.000 0.000 0.240 72 I C 2.655 178.739 176.117 -0.055 0.000 1.078 72 I CA 1.976 63.227 61.300 -0.081 0.000 1.343 72 I CB -0.526 37.410 38.000 -0.107 0.000 1.046 72 I HN 0.943 nan 8.210 nan 0.000 0.405 73 T N -1.641 112.895 114.554 -0.031 0.000 2.759 73 T HA -0.160 4.190 4.350 0.000 0.000 0.269 73 T C 1.956 176.662 174.700 0.010 0.000 1.042 73 T CA 1.719 63.813 62.100 -0.010 0.000 1.140 73 T CB -0.659 68.204 68.868 -0.009 0.000 0.864 73 T HN 0.252 nan 8.240 nan 0.000 0.455 74 S N 1.728 117.433 115.700 0.009 0.000 2.356 74 S HA 0.040 4.510 4.470 0.000 0.000 0.223 74 S C 2.492 177.121 174.600 0.049 0.000 1.032 74 S CA 1.092 59.307 58.200 0.024 0.000 1.005 74 S CB -1.227 61.984 63.200 0.018 0.000 0.867 74 S HN 0.769 nan 8.310 nan 0.000 0.449 75 G N 1.826 110.653 108.800 0.044 0.000 2.418 75 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 75 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 75 G C 1.318 176.320 174.900 0.170 0.000 1.158 75 G CA 0.584 45.739 45.100 0.092 0.000 0.771 75 G HN 0.437 nan 8.290 nan 0.000 0.545 76 L N 1.573 122.875 121.223 0.131 0.000 2.131 76 L HA -0.111 4.229 4.340 0.000 0.000 0.210 76 L C 3.268 180.249 176.870 0.185 0.000 1.092 76 L CA 1.405 56.384 54.840 0.231 0.000 0.759 76 L CB -0.393 41.749 42.059 0.138 0.000 0.903 76 L HN 0.465 nan 8.230 nan 0.000 0.435 77 S N -0.015 115.747 115.700 0.104 0.000 2.402 77 S HA -0.114 4.356 4.470 0.000 0.000 0.229 77 S C 1.853 176.501 174.600 0.080 0.000 1.021 77 S CA 0.775 59.009 58.200 0.058 0.000 0.974 77 S CB -0.424 62.796 63.200 0.034 0.000 0.800 77 S HN 0.401 nan 8.310 nan 0.000 0.484 78 I N 0.033 120.680 120.570 0.128 0.000 2.333 78 I HA -0.040 4.130 4.170 0.000 0.000 0.246 78 I C 2.554 178.783 176.117 0.186 0.000 1.106 78 I CA 1.327 62.711 61.300 0.139 0.000 1.411 78 I CB -0.556 37.527 38.000 0.139 0.000 1.082 78 I HN 0.300 nan 8.210 nan 0.000 0.420 79 Y N 2.368 122.732 120.300 0.107 0.000 2.128 79 Y HA -0.308 4.242 4.550 0.000 0.000 0.284 79 Y C 2.067 178.015 175.900 0.079 0.000 1.154 79 Y CA 1.651 59.813 58.100 0.103 0.000 1.149 79 Y CB -0.660 37.921 38.460 0.203 0.000 0.976 79 Y HN 0.174 nan 8.280 nan 0.000 0.505 80 D N -0.647 119.652 120.400 -0.169 0.000 2.117 80 D HA -0.136 4.504 4.640 0.000 0.000 0.197 80 D C 2.156 178.405 176.300 -0.086 0.000 0.987 80 D CA 2.016 55.847 54.000 -0.283 0.000 0.829 80 D CB -0.442 40.240 40.800 -0.196 0.000 0.961 80 D HN 0.409 nan 8.370 nan 0.000 0.460 81 T N 0.637 115.200 114.554 0.014 0.000 2.746 81 T HA -0.107 4.243 4.350 0.000 0.000 0.267 81 T C 2.101 176.878 174.700 0.129 0.000 1.039 81 T CA 0.827 63.003 62.100 0.126 0.000 1.142 81 T CB -0.155 68.785 68.868 0.120 0.000 0.866 81 T HN 0.144 nan 8.240 nan 0.000 0.444 82 M N 1.387 121.037 119.600 0.084 0.000 2.144 82 M HA -0.104 4.376 4.480 0.000 0.000 0.260 82 M C 1.501 177.830 176.300 0.048 0.000 1.067 82 M CA 1.284 56.629 55.300 0.075 0.000 1.095 82 M CB -0.285 32.376 32.600 0.101 0.000 1.365 82 M HN 0.120 nan 8.290 nan 0.000 0.406 83 N N -1.108 117.600 118.700 0.013 0.000 2.280 83 N HA 0.028 4.768 4.740 0.000 0.000 0.192 83 N C 1.065 176.624 175.510 0.081 0.000 1.109 83 N CA 0.416 53.468 53.050 0.003 0.000 0.855 83 N CB 0.137 38.574 38.487 -0.084 0.000 0.974 83 N HN 0.246 nan 8.380 nan 0.000 0.482 84 F N 2.329 122.238 119.950 -0.068 0.000 2.262 84 F HA 0.256 4.783 4.527 0.000 0.000 0.292 84 F C 0.970 176.751 175.800 -0.031 0.000 1.081 84 F CA -0.253 57.717 58.000 -0.050 0.000 1.355 84 F CB -0.135 38.839 39.000 -0.043 0.000 1.069 84 F HN -0.166 nan 8.300 nan 0.000 0.506 85 I N -0.780 119.752 120.570 -0.063 0.000 2.823 85 I HA 0.221 4.391 4.170 0.000 0.000 0.290 85 I C 1.353 177.399 176.117 -0.118 0.000 1.091 85 I CA -0.582 60.618 61.300 -0.167 0.000 1.365 85 I CB 0.879 38.842 38.000 -0.061 0.000 1.427 85 I HN 0.016 nan 8.210 nan 0.000 0.583 86 R N 1.600 122.023 120.500 -0.128 0.000 2.073 86 R HA 0.140 4.480 4.340 0.000 0.000 0.229 86 R C -1.552 174.716 176.300 -0.054 0.000 1.120 86 R CA 0.319 56.366 56.100 -0.089 0.000 0.967 86 R CB -1.668 28.576 30.300 -0.093 0.000 0.862 86 R HN 0.549 nan 8.270 nan 0.000 0.436 87 P HA -0.027 nan 4.420 nan 0.000 0.268 87 P C -0.952 176.341 177.300 -0.013 0.000 1.208 87 P CA 0.321 63.405 63.100 -0.026 0.000 0.777 87 P CB 0.395 32.081 31.700 -0.023 0.000 0.875 88 D N 0.696 121.093 120.400 -0.005 0.000 2.348 88 D HA 0.164 4.804 4.640 0.000 0.000 0.253 88 D C -0.506 175.799 176.300 0.008 0.000 1.161 88 D CA 0.174 54.173 54.000 -0.002 0.000 0.876 88 D CB 0.331 41.131 40.800 0.000 0.000 1.160 88 D HN -0.084 nan 8.370 nan 0.000 0.459 89 V N 2.699 122.617 119.914 0.007 0.000 2.318 89 V HA 0.192 4.312 4.120 0.000 0.000 0.271 89 V C 0.535 176.624 176.094 -0.008 0.000 1.030 89 V CA -0.645 61.665 62.300 0.016 0.000 0.844 89 V CB 1.124 32.966 31.823 0.031 0.000 1.015 89 V HN 0.465 nan 8.190 nan 0.000 0.460 90 S N 4.374 120.072 115.700 -0.003 0.000 2.565 90 S HA 0.546 5.016 4.470 0.000 0.000 0.274 90 S C 0.314 174.879 174.600 -0.058 0.000 1.309 90 S CA -0.322 57.856 58.200 -0.036 0.000 1.043 90 S CB 0.795 64.026 63.200 0.052 0.000 0.939 90 S HN 0.935 nan 8.310 nan 0.000 0.504 91 T N 2.199 116.683 114.554 -0.116 0.000 2.855 91 T HA 0.730 5.080 4.350 0.000 0.000 0.281 91 T C -0.756 173.873 174.700 -0.118 0.000 1.007 91 T CA -0.739 61.295 62.100 -0.111 0.000 1.009 91 T CB 0.815 69.625 68.868 -0.097 0.000 0.983 91 T HN 0.373 nan 8.240 nan 0.000 0.455 92 I N 2.085 122.546 120.570 -0.181 0.000 2.468 92 I HA 0.353 4.523 4.170 0.000 0.000 0.285 92 I C -0.057 176.010 176.117 -0.085 0.000 1.039 92 I CA -0.678 60.516 61.300 -0.176 0.000 1.074 92 I CB 1.625 39.290 38.000 -0.559 0.000 1.228 92 I HN 0.931 nan 8.210 nan 0.000 0.436 93 C N 8.769 128.068 119.300 -0.002 0.000 2.394 93 C HA 0.788 5.248 4.460 0.000 0.000 0.362 93 C C 0.194 175.226 174.990 0.070 0.000 1.268 93 C CA -0.499 58.540 59.018 0.034 0.000 1.828 93 C CB -1.294 26.458 27.740 0.021 0.000 2.442 93 C HN 0.727 nan 8.230 nan 0.000 0.549 94 I N 5.115 125.747 120.570 0.103 0.000 2.545 94 I HA 0.780 4.950 4.170 0.000 0.000 0.292 94 I C 0.645 176.819 176.117 0.094 0.000 1.040 94 I CA 0.199 61.570 61.300 0.118 0.000 1.068 94 I CB 1.725 39.830 38.000 0.174 0.000 1.251 94 I HN 0.940 nan 8.210 nan 0.000 0.424 95 G N 5.135 113.985 108.800 0.084 0.000 4.610 95 G HA2 -0.313 3.647 3.960 0.000 0.000 0.323 95 G HA3 -0.313 3.647 3.960 0.000 0.000 0.323 95 G C 0.003 174.939 174.900 0.061 0.000 1.377 95 G CA 0.900 46.042 45.100 0.070 0.000 1.023 95 G HN 1.295 nan 8.290 nan 0.000 0.755 96 Q N -0.774 119.059 119.800 0.056 0.000 2.472 96 Q HA 0.690 5.030 4.340 0.000 0.000 0.281 96 Q C -1.168 174.852 176.000 0.033 0.000 0.997 96 Q CA -0.286 55.544 55.803 0.045 0.000 0.828 96 Q CB 1.763 30.531 28.738 0.051 0.000 1.443 96 Q HN 1.976 nan 8.270 nan 0.000 0.390 97 A N 1.354 124.183 122.820 0.014 0.000 2.646 97 A HA 0.801 5.121 4.320 0.000 0.000 0.312 97 A C -0.945 176.618 177.584 -0.034 0.000 1.245 97 A CA 0.008 52.046 52.037 0.001 0.000 0.755 97 A CB 0.766 19.765 19.000 -0.001 0.000 1.132 97 A HN 0.868 nan 8.150 nan 0.000 0.458 98 A N 1.532 124.323 122.820 -0.048 0.000 2.325 98 A HA 0.911 5.231 4.320 0.000 0.000 0.333 98 A C 1.073 178.564 177.584 -0.155 0.000 1.155 98 A CA 0.353 52.311 52.037 -0.132 0.000 0.814 98 A CB 0.624 19.545 19.000 -0.131 0.000 1.206 98 A HN 2.711 nan 8.150 nan 0.000 0.482 99 A N 1.058 123.711 122.820 -0.279 0.000 5.195 99 A HA -0.362 3.958 4.320 0.000 0.000 0.339 99 A C 1.689 179.257 177.584 -0.028 0.000 1.740 99 A CA 2.867 54.762 52.037 -0.237 0.000 0.704 99 A CB -1.746 17.069 19.000 -0.309 0.000 1.441 99 A HN 1.814 nan 8.150 nan 0.000 0.397 100 M N 0.643 120.244 119.600 0.002 0.000 2.358 100 M HA 0.068 4.548 4.480 0.000 0.000 0.264 100 M C 1.889 178.254 176.300 0.108 0.000 1.064 100 M CA 2.448 57.775 55.300 0.045 0.000 1.093 100 M CB -0.969 31.634 32.600 0.004 0.000 1.401 100 M HN 0.881 nan 8.290 nan 0.000 0.440 101 G N -1.169 107.661 108.800 0.049 0.000 2.394 101 G HA2 -0.047 3.913 3.960 0.000 0.000 0.215 101 G HA3 -0.047 3.913 3.960 0.000 0.000 0.215 101 G C 1.534 176.460 174.900 0.044 0.000 1.165 101 G CA 0.724 45.852 45.100 0.047 0.000 0.784 101 G HN 0.595 nan 8.290 nan 0.000 0.535 102 A N 0.392 123.227 122.820 0.025 0.000 1.930 102 A HA 0.112 4.432 4.320 0.000 0.000 0.217 102 A C 2.117 179.726 177.584 0.041 0.000 1.175 102 A CA 1.392 53.435 52.037 0.010 0.000 0.627 102 A CB -0.531 18.454 19.000 -0.024 0.000 0.815 102 A HN 0.367 nan 8.150 nan 0.000 0.443 103 F N 0.785 120.696 119.950 -0.066 0.000 2.069 103 F HA -0.200 4.327 4.527 0.000 0.000 0.298 103 F C 1.904 177.639 175.800 -0.109 0.000 1.113 103 F CA 1.993 59.940 58.000 -0.089 0.000 1.214 103 F CB -0.292 38.653 39.000 -0.091 0.000 0.978 103 F HN 0.151 nan 8.300 nan 0.000 0.474 104 L N -0.542 120.702 121.223 0.035 0.000 2.093 104 L HA -0.190 4.150 4.340 0.000 0.000 0.208 104 L C 2.414 179.220 176.870 -0.105 0.000 1.085 104 L CA 0.861 55.673 54.840 -0.046 0.000 0.755 104 L CB -0.857 41.253 42.059 0.086 0.000 0.904 104 L HN 0.285 nan 8.230 nan 0.000 0.435 105 L N 0.202 121.383 121.223 -0.071 0.000 2.012 105 L HA -0.239 4.101 4.340 0.000 0.000 0.210 105 L C 2.812 179.601 176.870 -0.134 0.000 1.073 105 L CA 2.312 57.104 54.840 -0.080 0.000 0.748 105 L CB -0.638 41.391 42.059 -0.050 0.000 0.891 105 L HN 0.384 nan 8.230 nan 0.000 0.431 106 S N -2.215 113.381 115.700 -0.174 0.000 2.419 106 S HA -0.191 4.279 4.470 0.000 0.000 0.233 106 S C 1.922 176.367 174.600 -0.259 0.000 1.016 106 S CA 1.064 59.142 58.200 -0.203 0.000 0.974 106 S CB -1.558 61.516 63.200 -0.210 0.000 0.786 106 S HN 0.567 nan 8.310 nan 0.000 0.492 107 C N 2.097 121.196 119.300 -0.335 0.000 2.522 107 C HA 0.379 4.840 4.460 0.000 0.000 0.271 107 C C 1.839 176.769 174.990 -0.100 0.000 1.425 107 C CA -0.774 58.082 59.018 -0.271 0.000 1.751 107 C CB -1.987 25.536 27.740 -0.362 0.000 1.775 107 C HN 0.731 nan 8.230 nan 0.000 0.557 108 G N 0.603 109.333 108.800 -0.116 0.000 2.630 108 G HA2 0.393 4.353 3.960 0.000 0.000 0.236 108 G HA3 0.393 4.353 3.960 0.000 0.000 0.236 108 G C 0.296 175.138 174.900 -0.096 0.000 1.248 108 G CA 0.235 45.278 45.100 -0.095 0.000 0.844 108 G HN 0.691 nan 8.290 nan 0.000 0.588 109 A N 0.854 123.627 122.820 -0.078 0.000 2.584 109 A HA 0.303 4.623 4.320 0.000 0.000 0.239 109 A C 0.952 178.471 177.584 -0.109 0.000 1.043 109 A CA 0.249 52.243 52.037 -0.070 0.000 0.756 109 A CB 0.042 19.011 19.000 -0.053 0.000 0.963 109 A HN 0.756 nan 8.150 nan 0.000 0.511 110 K N 2.043 122.394 120.400 -0.082 0.000 2.511 110 K HA 0.288 4.608 4.320 0.000 0.000 0.280 110 K C 1.361 177.896 176.600 -0.108 0.000 1.008 110 K CA 1.595 57.827 56.287 -0.092 0.000 1.050 110 K CB -0.308 32.157 32.500 -0.059 0.000 0.889 110 K HN 1.859 nan 8.250 nan 0.000 0.484 111 G N 3.722 112.438 108.800 -0.139 0.000 2.212 111 G HA2 -0.324 3.636 3.960 0.000 0.000 0.266 111 G HA3 -0.324 3.636 3.960 0.000 0.000 0.266 111 G C 0.304 175.050 174.900 -0.258 0.000 0.978 111 G CA 0.738 45.756 45.100 -0.136 0.000 0.632 111 G HN 0.608 nan 8.290 nan 0.000 0.537 112 K N -0.061 120.109 120.400 -0.384 0.000 2.646 112 K HA 0.248 4.568 4.320 0.000 0.000 0.206 112 K C 0.468 176.465 176.600 -1.005 0.000 1.069 112 K CA -0.404 55.481 56.287 -0.670 0.000 1.067 112 K CB 0.704 33.076 32.500 -0.215 0.000 0.807 112 K HN 0.241 nan 8.250 nan 0.000 0.482 113 R N 0.931 120.890 120.500 -0.902 0.000 2.215 113 R HA 0.341 4.681 4.340 0.000 0.000 0.336 113 R C -0.834 175.073 176.300 -0.656 0.000 0.996 113 R CA -0.296 55.443 56.100 -0.602 0.000 0.847 113 R CB 0.401 30.512 30.300 -0.315 0.000 1.127 113 R HN -0.081 nan 8.270 nan 0.000 0.465 114 F N -0.130 119.773 119.950 -0.079 0.000 2.594 114 F HA 0.630 5.157 4.527 -0.000 0.000 0.335 114 F C 0.567 176.324 175.800 -0.073 0.000 1.058 114 F CA -1.023 56.933 58.000 -0.074 0.000 0.981 114 F CB 1.988 40.938 39.000 -0.084 0.000 1.289 114 F HN 0.270 nan 8.300 nan 0.000 0.490 115 S N 0.360 116.166 115.700 0.176 0.000 2.537 115 S HA 0.676 5.146 4.470 0.000 0.000 0.270 115 S C -1.334 173.297 174.600 0.051 0.000 1.142 115 S CA -0.718 57.528 58.200 0.077 0.000 0.870 115 S CB 0.802 64.026 63.200 0.040 0.000 1.112 115 S HN 0.580 nan 8.310 nan 0.000 0.466 116 L N 4.256 125.502 121.223 0.040 0.000 2.439 116 L HA 0.412 4.752 4.340 0.000 0.000 0.261 116 L C -1.011 175.835 176.870 -0.040 0.000 1.153 116 L CA -1.999 52.852 54.840 0.018 0.000 0.808 116 L CB 0.679 42.773 42.059 0.058 0.000 1.126 116 L HN 0.606 nan 8.230 nan 0.000 0.460 117 P HA -0.190 nan 4.420 nan 0.000 0.221 117 P C 0.672 177.672 177.300 -0.500 0.000 1.145 117 P CA 1.571 64.478 63.100 -0.322 0.000 0.795 117 P CB 0.139 31.585 31.700 -0.422 0.000 0.775 118 H N -1.517 117.563 119.070 0.018 0.000 2.528 118 H HA 0.315 4.871 4.556 0.000 0.000 0.282 118 H C 0.383 175.719 175.328 0.014 0.000 1.097 118 H CA -0.205 55.850 56.048 0.012 0.000 1.121 118 H CB 0.334 30.102 29.762 0.010 0.000 1.590 118 H HN 0.079 nan 8.280 nan 0.000 0.553 119 S N 1.850 117.588 115.700 0.062 0.000 2.580 119 S HA 0.268 4.738 4.470 0.000 0.000 0.274 119 S C 0.885 175.507 174.600 0.037 0.000 1.329 119 S CA -0.597 57.636 58.200 0.055 0.000 1.036 119 S CB 1.333 64.558 63.200 0.042 0.000 0.919 119 S HN 0.541 nan 8.310 nan 0.000 0.515 120 R N 1.283 121.808 120.500 0.042 0.000 2.664 120 R HA 0.742 5.082 4.340 0.000 0.000 0.286 120 R C -1.370 174.944 176.300 0.022 0.000 0.967 120 R CA -0.669 55.454 56.100 0.039 0.000 0.933 120 R CB 0.667 31.010 30.300 0.072 0.000 1.146 120 R HN 0.532 nan 8.270 nan 0.000 0.468 121 I N 3.307 123.867 120.570 -0.017 0.000 2.498 121 I HA 0.424 4.594 4.170 0.000 0.000 0.290 121 I C -0.569 175.455 176.117 -0.155 0.000 1.032 121 I CA -0.984 60.276 61.300 -0.068 0.000 1.073 121 I CB 2.201 40.157 38.000 -0.072 0.000 1.251 121 I HN 0.566 nan 8.210 nan 0.000 0.426 122 M N 7.943 127.414 119.600 -0.214 0.000 2.446 122 M HA 0.621 5.101 4.480 0.000 0.000 0.294 122 M C -1.802 174.312 176.300 -0.309 0.000 1.158 122 M CA -0.615 54.448 55.300 -0.395 0.000 0.899 122 M CB 2.498 34.651 32.600 -0.745 0.000 1.687 122 M HN 0.615 nan 8.290 nan 0.000 0.455 123 I N 1.802 122.237 120.570 -0.224 0.000 2.689 123 I HA 0.766 4.936 4.170 0.000 0.000 0.299 123 I C -1.151 174.964 176.117 -0.004 0.000 1.059 123 I CA -0.563 60.682 61.300 -0.091 0.000 1.055 123 I CB 2.488 40.519 38.000 0.052 0.000 1.243 123 I HN 0.925 nan 8.210 nan 0.000 0.425 124 H N 2.114 121.168 119.070 -0.027 0.000 2.967 124 H HA 0.361 4.917 4.556 0.000 0.000 0.318 124 H C -1.738 173.571 175.328 -0.032 0.000 1.375 124 H CA -1.224 54.805 56.048 -0.032 0.000 1.132 124 H CB 1.308 31.037 29.762 -0.054 0.000 1.848 124 H HN 0.809 nan 8.280 nan 0.000 0.524 125 Q N 0.556 120.374 119.800 0.030 0.000 2.443 125 Q HA 0.432 4.772 4.340 0.000 0.000 0.232 125 Q C -2.535 173.367 176.000 -0.163 0.000 1.026 125 Q CA -1.725 54.045 55.803 -0.055 0.000 0.924 125 Q CB 0.328 29.024 28.738 -0.069 0.000 1.256 125 Q HN 0.336 nan 8.270 nan 0.000 0.519 126 P HA 0.062 nan 4.420 nan 0.000 0.269 126 P C -1.133 176.078 177.300 -0.148 0.000 1.217 126 P CA 0.127 63.159 63.100 -0.114 0.000 0.783 126 P CB 0.440 32.090 31.700 -0.083 0.000 0.898 127 L N 0.814 121.963 121.223 -0.123 0.000 2.388 127 L HA 0.877 5.217 4.340 0.000 0.000 0.264 127 L C 0.620 177.452 176.870 -0.063 0.000 0.998 127 L CA -0.240 54.535 54.840 -0.108 0.000 0.817 127 L CB 2.401 44.386 42.059 -0.122 0.000 1.338 127 L HN 0.593 nan 8.230 nan 0.000 0.414 128 G N 0.157 108.926 108.800 -0.051 0.000 2.494 128 G HA2 0.658 4.618 3.960 0.000 0.000 0.308 128 G HA3 0.658 4.618 3.960 0.000 0.000 0.308 128 G C -1.619 173.263 174.900 -0.029 0.000 1.263 128 G CA 0.013 45.092 45.100 -0.036 0.000 0.840 128 G HN 0.859 nan 8.290 nan 0.000 0.479 129 G N -1.573 107.213 108.800 -0.023 0.000 2.718 129 G HA2 0.833 4.793 3.960 0.000 0.000 0.295 129 G HA3 0.833 4.793 3.960 0.000 0.000 0.295 129 G C -1.176 173.714 174.900 -0.017 0.000 1.421 129 G CA 0.472 45.561 45.100 -0.019 0.000 0.902 129 G HN 1.794 nan 8.290 nan 0.000 0.501 130 A N 0.748 123.559 122.820 -0.015 0.000 2.381 130 A HA 0.849 5.169 4.320 0.000 0.000 0.299 130 A C -0.712 176.865 177.584 -0.011 0.000 1.049 130 A CA -0.511 51.518 52.037 -0.013 0.000 0.715 130 A CB 2.015 21.007 19.000 -0.014 0.000 1.222 130 A HN 0.675 nan 8.150 nan 0.000 0.428 131 Q N 1.283 121.078 119.800 -0.009 0.000 2.331 131 Q HA 0.639 4.979 4.340 0.000 0.000 0.272 131 Q C 0.024 176.019 176.000 -0.007 0.000 1.062 131 Q CA 0.251 56.049 55.803 -0.008 0.000 0.806 131 Q CB 2.276 31.010 28.738 -0.007 0.000 1.312 131 Q HN 1.904 nan 8.270 nan 0.000 0.431 132 G N 1.867 110.663 108.800 -0.006 0.000 2.288 132 G HA2 -0.089 3.871 3.960 0.000 0.000 0.227 132 G HA3 -0.089 3.871 3.960 0.000 0.000 0.227 132 G C -1.365 173.531 174.900 -0.006 0.000 1.339 132 G CA -0.880 44.217 45.100 -0.006 0.000 1.057 132 G HN 0.529 nan 8.290 nan 0.000 0.470 133 Q N -0.042 119.755 119.800 -0.005 0.000 2.312 133 Q HA 0.553 4.893 4.340 0.000 0.000 0.236 133 Q C 1.724 177.720 176.000 -0.006 0.000 0.965 133 Q CA -0.017 55.782 55.803 -0.005 0.000 0.894 133 Q CB 1.532 30.267 28.738 -0.005 0.000 1.225 133 Q HN 1.028 nan 8.270 nan 0.000 0.478 134 A N 1.310 124.127 122.820 -0.006 0.000 1.903 134 A HA -0.264 4.056 4.320 0.000 0.000 0.219 134 A C 2.126 179.706 177.584 -0.006 0.000 1.191 134 A CA 2.475 54.508 52.037 -0.006 0.000 0.638 134 A CB -0.825 18.171 19.000 -0.005 0.000 0.823 134 A HN 0.754 nan 8.150 nan 0.000 0.451 135 S N 0.124 115.820 115.700 -0.006 0.000 2.374 135 S HA -0.188 4.282 4.470 0.000 0.000 0.227 135 S C 1.600 176.196 174.600 -0.007 0.000 1.037 135 S CA 1.567 59.763 58.200 -0.006 0.000 1.024 135 S CB -0.497 62.699 63.200 -0.005 0.000 0.861 135 S HN 0.674 nan 8.310 nan 0.000 0.456 136 D N 1.176 121.572 120.400 -0.007 0.000 2.123 136 D HA 0.035 4.675 4.640 0.000 0.000 0.200 136 D C 1.916 178.210 176.300 -0.009 0.000 0.976 136 D CA 0.737 54.733 54.000 -0.008 0.000 0.831 136 D CB -0.365 40.431 40.800 -0.007 0.000 0.974 136 D HN 0.369 nan 8.370 nan 0.000 0.469 137 I N 1.241 121.805 120.570 -0.009 0.000 2.286 137 I HA -0.234 3.936 4.170 0.000 0.000 0.248 137 I C 2.557 178.667 176.117 -0.011 0.000 1.115 137 I CA 1.070 62.364 61.300 -0.010 0.000 1.392 137 I CB -0.218 37.776 38.000 -0.010 0.000 1.065 137 I HN 0.010 nan 8.210 nan 0.000 0.418 138 E N 1.660 121.854 120.200 -0.010 0.000 2.077 138 E HA -0.220 4.130 4.350 0.000 0.000 0.193 138 E C 2.365 178.959 176.600 -0.010 0.000 0.989 138 E CA 1.284 57.678 56.400 -0.010 0.000 0.800 138 E CB -0.008 29.687 29.700 -0.008 0.000 0.746 138 E HN 0.457 nan 8.360 nan 0.000 0.452 139 I N 0.865 121.429 120.570 -0.010 0.000 2.226 139 I HA -0.277 3.893 4.170 0.000 0.000 0.245 139 I C 2.384 178.494 176.117 -0.012 0.000 1.100 139 I CA 0.978 62.272 61.300 -0.010 0.000 1.374 139 I CB -0.141 37.853 38.000 -0.009 0.000 1.057 139 I HN 0.247 nan 8.210 nan 0.000 0.413 140 I N -0.476 120.086 120.570 -0.013 0.000 2.353 140 I HA -0.268 3.902 4.170 0.000 0.000 0.248 140 I C 2.745 178.852 176.117 -0.017 0.000 1.119 140 I CA 1.036 62.328 61.300 -0.015 0.000 1.417 140 I CB -0.291 37.701 38.000 -0.015 0.000 1.078 140 I HN 0.192 nan 8.210 nan 0.000 0.421 141 S N 1.281 116.971 115.700 -0.017 0.000 2.353 141 S HA -0.197 4.273 4.470 0.000 0.000 0.222 141 S C 1.872 176.461 174.600 -0.018 0.000 1.035 141 S CA 1.782 59.971 58.200 -0.018 0.000 1.025 141 S CB -0.274 62.916 63.200 -0.016 0.000 0.902 141 S HN 0.410 nan 8.310 nan 0.000 0.440 142 N N 1.101 119.792 118.700 -0.015 0.000 2.223 142 N HA -0.112 4.628 4.740 0.000 0.000 0.185 142 N C 1.725 177.225 175.510 -0.015 0.000 1.016 142 N CA 1.345 54.387 53.050 -0.014 0.000 0.863 142 N CB -0.585 37.896 38.487 -0.011 0.000 0.983 142 N HN 0.549 nan 8.380 nan 0.000 0.429 143 E N 1.285 121.476 120.200 -0.016 0.000 2.107 143 E HA 0.003 4.353 4.350 0.000 0.000 0.191 143 E C 1.903 178.489 176.600 -0.023 0.000 0.982 143 E CA 0.461 56.850 56.400 -0.018 0.000 0.809 143 E CB -0.337 29.353 29.700 -0.017 0.000 0.756 143 E HN 0.391 nan 8.360 nan 0.000 0.459 144 I N -0.191 120.363 120.570 -0.026 0.000 2.394 144 I HA -0.195 3.975 4.170 0.000 0.000 0.251 144 I C 1.811 177.907 176.117 -0.034 0.000 1.136 144 I CA 0.772 62.052 61.300 -0.034 0.000 1.425 144 I CB 0.067 38.045 38.000 -0.036 0.000 1.079 144 I HN 0.176 nan 8.210 nan 0.000 0.425 145 L N 0.468 121.675 121.223 -0.028 0.000 2.056 145 L HA -0.194 4.146 4.340 0.000 0.000 0.207 145 L C 2.767 179.624 176.870 -0.021 0.000 1.078 145 L CA 1.288 56.113 54.840 -0.025 0.000 0.749 145 L CB -0.710 41.337 42.059 -0.020 0.000 0.901 145 L HN 0.273 nan 8.230 nan 0.000 0.433 146 R N 0.816 121.305 120.500 -0.019 0.000 2.081 146 R HA -0.167 4.173 4.340 0.000 0.000 0.235 146 R C 2.283 178.572 176.300 -0.018 0.000 1.131 146 R CA 1.391 57.483 56.100 -0.014 0.000 0.960 146 R CB -0.234 30.060 30.300 -0.011 0.000 0.856 146 R HN 0.318 nan 8.270 nan 0.000 0.436 147 L N 0.893 122.099 121.223 -0.029 0.000 2.093 147 L HA -0.149 4.191 4.340 0.000 0.000 0.208 147 L C 2.772 179.608 176.870 -0.057 0.000 1.085 147 L CA 1.518 56.330 54.840 -0.046 0.000 0.755 147 L CB -0.427 41.598 42.059 -0.057 0.000 0.904 147 L HN 0.289 nan 8.230 nan 0.000 0.435 148 K N 0.378 120.750 120.400 -0.046 0.000 2.026 148 K HA -0.146 4.174 4.320 0.000 0.000 0.208 148 K C 2.038 178.624 176.600 -0.023 0.000 1.048 148 K CA 1.523 57.785 56.287 -0.042 0.000 0.929 148 K CB -0.323 32.155 32.500 -0.037 0.000 0.713 148 K HN 0.282 nan 8.250 nan 0.000 0.439 149 G N 1.499 110.291 108.800 -0.014 0.000 2.422 149 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 149 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 149 G C 1.401 176.309 174.900 0.014 0.000 1.140 149 G CA 0.712 45.812 45.100 0.001 0.000 0.775 149 G HN 0.308 nan 8.290 nan 0.000 0.545 150 L N 0.370 121.598 121.223 0.009 0.000 2.017 150 L HA 0.109 4.449 4.340 0.000 0.000 0.208 150 L C 2.809 179.710 176.870 0.052 0.000 1.073 150 L CA 1.744 56.603 54.840 0.032 0.000 0.745 150 L CB -0.454 41.618 42.059 0.021 0.000 0.894 150 L HN 0.224 nan 8.230 nan 0.000 0.432 151 M N -0.643 118.950 119.600 -0.012 0.000 2.117 151 M HA -0.194 4.286 4.480 0.000 0.000 0.262 151 M C 1.919 178.295 176.300 0.127 0.000 1.065 151 M CA 1.575 56.867 55.300 -0.013 0.000 1.114 151 M CB -0.479 31.993 32.600 -0.214 0.000 1.361 151 M HN 0.333 nan 8.290 nan 0.000 0.408 152 N N -0.159 118.580 118.700 0.065 0.000 2.223 152 N HA -0.122 4.618 4.740 0.000 0.000 0.185 152 N C 1.791 177.346 175.510 0.074 0.000 1.016 152 N CA 1.203 54.296 53.050 0.072 0.000 0.863 152 N CB -0.392 38.117 38.487 0.037 0.000 0.983 152 N HN 0.192 nan 8.380 nan 0.000 0.429 153 S N 0.417 116.158 115.700 0.070 0.000 2.356 153 S HA 0.071 4.541 4.470 0.000 0.000 0.223 153 S C 1.959 176.601 174.600 0.070 0.000 1.032 153 S CA 0.641 58.877 58.200 0.061 0.000 1.005 153 S CB -0.085 63.150 63.200 0.059 0.000 0.867 153 S HN 0.209 nan 8.310 nan 0.000 0.449 154 I N 0.775 121.411 120.570 0.110 0.000 2.286 154 I HA -0.102 4.068 4.170 0.000 0.000 0.245 154 I C 2.089 178.205 176.117 -0.002 0.000 1.104 154 I CA 0.495 61.836 61.300 0.067 0.000 1.397 154 I CB -0.250 37.811 38.000 0.101 0.000 1.072 154 I HN 0.265 nan 8.210 nan 0.000 0.417 155 L N 1.017 122.290 121.223 0.083 0.000 2.079 155 L HA -0.190 4.150 4.340 0.000 0.000 0.210 155 L C 2.601 179.488 176.870 0.028 0.000 1.081 155 L CA 2.106 56.979 54.840 0.056 0.000 0.752 155 L CB -1.091 41.067 42.059 0.164 0.000 0.896 155 L HN 0.226 nan 8.230 nan 0.000 0.433 156 A N -1.484 121.356 122.820 0.032 0.000 1.873 156 A HA -0.260 4.060 4.320 0.000 0.000 0.215 156 A C 2.282 179.853 177.584 -0.021 0.000 1.186 156 A CA 1.585 53.624 52.037 0.003 0.000 0.616 156 A CB -0.569 18.437 19.000 0.009 0.000 0.823 156 A HN 0.556 nan 8.150 nan 0.000 0.442 157 Q N -0.404 119.389 119.800 -0.013 0.000 2.167 157 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 157 Q C 1.312 177.288 176.000 -0.041 0.000 0.970 157 Q CA 1.611 57.402 55.803 -0.019 0.000 0.855 157 Q CB -0.122 28.616 28.738 0.001 0.000 0.911 157 Q HN 0.608 nan 8.270 nan 0.000 0.438 158 N N -0.136 118.526 118.700 -0.064 0.000 2.409 158 N HA -0.077 4.663 4.740 0.000 0.000 0.179 158 N C 1.462 176.927 175.510 -0.076 0.000 1.032 158 N CA 1.363 54.358 53.050 -0.091 0.000 0.898 158 N CB 0.200 38.589 38.487 -0.163 0.000 0.971 158 N HN 0.352 nan 8.380 nan 0.000 0.441 159 S N -2.019 113.643 115.700 -0.064 0.000 2.505 159 S HA 0.325 4.795 4.470 0.000 0.000 0.216 159 S C 1.373 175.905 174.600 -0.112 0.000 1.018 159 S CA 0.408 58.561 58.200 -0.078 0.000 0.911 159 S CB 0.648 63.808 63.200 -0.066 0.000 0.818 159 S HN 0.288 nan 8.310 nan 0.000 0.497 160 G N 1.179 109.924 108.800 -0.093 0.000 2.143 160 G HA2 -0.191 3.769 3.960 0.000 0.000 0.249 160 G HA3 -0.191 3.769 3.960 0.000 0.000 0.249 160 G C -0.148 174.682 174.900 -0.118 0.000 0.981 160 G CA 0.038 45.084 45.100 -0.091 0.000 0.665 160 G HN 0.523 nan 8.290 nan 0.000 0.528 161 Q N 0.436 120.152 119.800 -0.140 0.000 2.212 161 Q HA 0.595 4.935 4.340 0.000 0.000 0.238 161 Q C 0.823 176.775 176.000 -0.080 0.000 0.955 161 Q CA 0.236 55.945 55.803 -0.157 0.000 0.906 161 Q CB 1.617 30.222 28.738 -0.221 0.000 1.215 161 Q HN 0.742 nan 8.270 nan 0.000 0.478 162 S N 0.036 115.697 115.700 -0.064 0.000 2.617 162 S HA 0.193 4.663 4.470 0.000 0.000 0.269 162 S C 1.123 175.711 174.600 -0.021 0.000 1.292 162 S CA -0.706 57.473 58.200 -0.036 0.000 1.010 162 S CB 0.612 63.793 63.200 -0.031 0.000 0.944 162 S HN 0.730 nan 8.310 nan 0.000 0.536 163 L N 0.575 121.792 121.223 -0.010 0.000 2.042 163 L HA -0.130 4.210 4.340 0.000 0.000 0.210 163 L C 2.288 179.157 176.870 -0.002 0.000 1.076 163 L CA 1.825 56.665 54.840 0.001 0.000 0.749 163 L CB -0.522 41.539 42.059 0.003 0.000 0.893 163 L HN 0.762 nan 8.230 nan 0.000 0.432 164 E N -0.436 119.760 120.200 -0.008 0.000 2.110 164 E HA -0.281 4.069 4.350 0.000 0.000 0.193 164 E C 1.965 178.556 176.600 -0.015 0.000 0.988 164 E CA 1.120 57.514 56.400 -0.011 0.000 0.804 164 E CB -0.200 29.493 29.700 -0.013 0.000 0.745 164 E HN 0.407 nan 8.360 nan 0.000 0.458 165 Q N 0.065 119.855 119.800 -0.016 0.000 2.079 165 Q HA -0.045 4.295 4.340 0.000 0.000 0.200 165 Q C 1.876 177.874 176.000 -0.003 0.000 0.974 165 Q CA 1.013 56.806 55.803 -0.017 0.000 0.840 165 Q CB -0.121 28.603 28.738 -0.024 0.000 0.898 165 Q HN 0.216 nan 8.270 nan 0.000 0.430 166 I N 0.430 121.012 120.570 0.020 0.000 2.286 166 I HA -0.216 3.954 4.170 0.000 0.000 0.248 166 I C 2.074 178.197 176.117 0.010 0.000 1.115 166 I CA 1.394 62.726 61.300 0.053 0.000 1.392 166 I CB -1.577 36.465 38.000 0.069 0.000 1.065 166 I HN 0.289 nan 8.210 nan 0.000 0.418 167 A N 0.628 123.446 122.820 -0.002 0.000 1.933 167 A HA -0.201 4.119 4.320 0.000 0.000 0.218 167 A C 2.368 179.930 177.584 -0.036 0.000 1.175 167 A CA 1.413 53.441 52.037 -0.014 0.000 0.628 167 A CB -0.377 18.616 19.000 -0.012 0.000 0.814 167 A HN 0.354 nan 8.150 nan 0.000 0.444 168 K N -0.540 119.830 120.400 -0.050 0.000 2.062 168 K HA -0.084 4.236 4.320 0.000 0.000 0.205 168 K C 1.232 177.749 176.600 -0.137 0.000 1.051 168 K CA 1.267 57.509 56.287 -0.074 0.000 0.941 168 K CB -0.163 32.297 32.500 -0.066 0.000 0.719 168 K HN 0.347 nan 8.250 nan 0.000 0.440 169 D N 0.127 120.404 120.400 -0.205 0.000 2.224 169 D HA -0.092 4.548 4.640 0.000 0.000 0.205 169 D C 1.700 177.806 176.300 -0.324 0.000 0.965 169 D CA 1.333 55.054 54.000 -0.466 0.000 0.852 169 D CB -0.043 40.342 40.800 -0.691 0.000 0.947 169 D HN 0.326 nan 8.370 nan 0.000 0.494 170 T N -2.497 111.988 114.554 -0.116 0.000 3.086 170 T HA 0.010 4.360 4.350 0.000 0.000 0.250 170 T C 1.345 176.046 174.700 0.002 0.000 1.074 170 T CA 0.001 62.098 62.100 -0.005 0.000 0.988 170 T CB 0.372 69.266 68.868 0.043 0.000 0.988 170 T HN -0.216 nan 8.240 nan 0.000 0.530 171 D N 1.849 122.229 120.400 -0.034 0.000 2.149 171 D HA -0.080 4.560 4.640 0.000 0.000 0.194 171 D C 1.062 177.356 176.300 -0.010 0.000 1.001 171 D CA 1.262 55.246 54.000 -0.027 0.000 0.849 171 D CB 0.245 41.025 40.800 -0.034 0.000 0.939 171 D HN 0.503 nan 8.370 nan 0.000 0.449 172 R N -0.710 119.800 120.500 0.016 0.000 2.905 172 R HA 0.305 4.645 4.340 0.000 0.000 0.260 172 R C -1.142 175.223 176.300 0.109 0.000 1.086 172 R CA -0.923 55.208 56.100 0.051 0.000 0.978 172 R CB 0.839 31.172 30.300 0.054 0.000 1.215 172 R HN -0.113 nan 8.270 nan 0.000 0.480 173 D N 1.435 121.914 120.400 0.133 0.000 2.472 173 D HA -0.034 4.606 4.640 0.000 0.000 0.248 173 D C -0.985 175.369 176.300 0.089 0.000 1.174 173 D CA 0.914 54.958 54.000 0.072 0.000 0.883 173 D CB 0.122 40.972 40.800 0.083 0.000 1.149 173 D HN 0.149 nan 8.370 nan 0.000 0.488 174 F N 4.535 124.352 119.950 -0.223 0.000 2.359 174 F HA 0.279 4.806 4.527 -0.000 0.000 0.369 174 F C -1.282 174.360 175.800 -0.263 0.000 1.084 174 F CA -1.059 56.840 58.000 -0.169 0.000 1.096 174 F CB -0.058 38.846 39.000 -0.161 0.000 1.335 174 F HN 0.180 nan 8.300 nan 0.000 0.457 175 Y N 5.637 125.759 120.300 -0.297 0.000 2.304 175 Y HA 0.565 5.115 4.550 0.000 0.000 0.328 175 Y C 0.301 175.900 175.900 -0.502 0.000 1.123 175 Y CA -0.171 57.730 58.100 -0.332 0.000 1.218 175 Y CB 1.210 39.569 38.460 -0.167 0.000 1.207 175 Y HN 0.422 nan 8.280 nan 0.000 0.495 176 M N 1.933 121.388 119.600 -0.242 0.000 2.501 176 M HA 0.356 4.836 4.480 0.000 0.000 0.293 176 M C -0.395 175.841 176.300 -0.106 0.000 1.192 176 M CA -0.843 54.301 55.300 -0.259 0.000 0.886 176 M CB 2.446 34.823 32.600 -0.373 0.000 1.710 176 M HN 0.714 nan 8.290 nan 0.000 0.457 177 S N 0.924 116.576 115.700 -0.081 0.000 2.661 177 S HA 0.557 5.027 4.470 0.000 0.000 0.265 177 S C 1.023 175.599 174.600 -0.041 0.000 1.225 177 S CA -0.127 58.050 58.200 -0.039 0.000 0.986 177 S CB 1.037 64.220 63.200 -0.028 0.000 1.008 177 S HN 0.781 nan 8.310 nan 0.000 0.565 178 A N 0.694 123.495 122.820 -0.033 0.000 1.898 178 A HA -0.059 4.261 4.320 0.000 0.000 0.216 178 A C 2.167 179.739 177.584 -0.020 0.000 1.181 178 A CA 1.683 53.703 52.037 -0.028 0.000 0.620 178 A CB -0.980 17.997 19.000 -0.038 0.000 0.819 178 A HN 0.923 nan 8.150 nan 0.000 0.442 179 K N 0.014 120.399 120.400 -0.025 0.000 2.032 179 K HA -0.213 4.107 4.320 0.000 0.000 0.209 179 K C 1.824 178.429 176.600 0.008 0.000 1.048 179 K CA 1.851 58.133 56.287 -0.009 0.000 0.927 179 K CB -0.206 32.287 32.500 -0.012 0.000 0.712 179 K HN 0.644 nan 8.250 nan 0.000 0.441 180 E N -0.199 119.999 120.200 -0.003 0.000 2.150 180 E HA -0.136 4.214 4.350 0.000 0.000 0.193 180 E C 1.878 178.501 176.600 0.038 0.000 0.985 180 E CA 0.842 57.248 56.400 0.011 0.000 0.814 180 E CB -0.041 29.635 29.700 -0.039 0.000 0.752 180 E HN 0.415 nan 8.360 nan 0.000 0.466 181 A N 1.719 124.541 122.820 0.002 0.000 2.014 181 A HA -0.140 4.180 4.320 0.000 0.000 0.218 181 A C 2.102 179.738 177.584 0.087 0.000 1.163 181 A CA 0.947 53.004 52.037 0.033 0.000 0.652 181 A CB -0.156 18.833 19.000 -0.019 0.000 0.808 181 A HN -0.054 nan 8.150 nan 0.000 0.449 182 K N 0.516 120.948 120.400 0.053 0.000 2.062 182 K HA -0.089 4.231 4.320 0.000 0.000 0.205 182 K C 1.580 178.215 176.600 0.058 0.000 1.051 182 K CA 1.640 57.954 56.287 0.044 0.000 0.941 182 K CB -0.261 32.257 32.500 0.030 0.000 0.719 182 K HN 0.634 nan 8.250 nan 0.000 0.440 183 E N -0.894 119.350 120.200 0.074 0.000 2.204 183 E HA -0.179 4.171 4.350 0.000 0.000 0.194 183 E C 1.729 178.395 176.600 0.109 0.000 0.989 183 E CA 0.766 57.211 56.400 0.075 0.000 0.824 183 E CB -0.158 29.587 29.700 0.075 0.000 0.756 183 E HN 0.284 nan 8.360 nan 0.000 0.477 184 Y N 0.208 120.522 120.300 0.024 0.000 2.373 184 Y HA -0.026 4.524 4.550 0.000 0.000 0.293 184 Y C 1.585 177.500 175.900 0.024 0.000 1.129 184 Y CA 1.496 59.624 58.100 0.047 0.000 1.226 184 Y CB 0.482 38.990 38.460 0.079 0.000 1.000 184 Y HN 0.104 nan 8.280 nan 0.000 0.549 185 G N -0.936 107.907 108.800 0.072 0.000 2.184 185 G HA2 -0.237 3.723 3.960 0.000 0.000 0.206 185 G HA3 -0.237 3.723 3.960 0.000 0.000 0.206 185 G C 0.882 175.794 174.900 0.019 0.000 0.995 185 G CA 0.281 45.376 45.100 -0.008 0.000 0.651 185 G HN 0.361 nan 8.290 nan 0.000 0.511 186 L N 0.467 121.745 121.223 0.092 0.000 2.313 186 L HA 0.377 4.717 4.340 0.000 0.000 0.214 186 L C 1.648 178.500 176.870 -0.029 0.000 1.119 186 L CA 1.319 56.185 54.840 0.043 0.000 0.809 186 L CB -0.235 41.874 42.059 0.083 0.000 0.933 186 L HN 0.631 nan 8.230 nan 0.000 0.449 187 I N -5.840 114.714 120.570 -0.026 0.000 3.174 187 I HA 0.357 4.527 4.170 0.000 0.000 0.313 187 I C -0.347 175.728 176.117 -0.070 0.000 1.155 187 I CA -0.805 60.451 61.300 -0.073 0.000 0.977 187 I CB 2.021 39.992 38.000 -0.048 0.000 1.248 187 I HN -0.222 nan 8.210 nan 0.000 0.453 188 D N 0.770 121.096 120.400 -0.123 0.000 2.379 188 D HA 0.128 4.768 4.640 0.000 0.000 0.218 188 D C 0.071 176.382 176.300 0.019 0.000 1.006 188 D CA 0.903 54.854 54.000 -0.082 0.000 0.893 188 D CB 0.949 41.652 40.800 -0.162 0.000 1.019 188 D HN 0.454 nan 8.370 nan 0.000 0.503 189 K N 0.692 121.154 120.400 0.103 0.000 2.523 189 K HA 0.359 4.679 4.320 0.000 0.000 0.257 189 K C -1.745 174.990 176.600 0.225 0.000 0.932 189 K CA -0.496 55.922 56.287 0.218 0.000 0.812 189 K CB 2.941 35.667 32.500 0.375 0.000 1.326 189 K HN -0.321 nan 8.250 nan 0.000 0.433 190 V N 5.352 125.331 119.914 0.109 0.000 2.318 190 V HA 0.261 4.381 4.120 0.000 0.000 0.271 190 V C 0.035 176.141 176.094 0.020 0.000 1.030 190 V CA -0.764 61.570 62.300 0.056 0.000 0.844 190 V CB 0.882 32.710 31.823 0.009 0.000 1.015 190 V HN 0.670 nan 8.190 nan 0.000 0.460 191 L N 4.935 126.156 121.223 -0.003 0.000 2.678 191 L HA 0.117 4.457 4.340 0.000 0.000 0.276 191 L C 0.787 177.628 176.870 -0.047 0.000 1.142 191 L CA 0.164 54.963 54.840 -0.068 0.000 0.961 191 L CB 0.042 42.027 42.059 -0.124 0.000 1.291 191 L HN 0.673 nan 8.230 nan 0.000 0.476 192 Q N 0.000 119.775 119.800 -0.041 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 192 Q CA 0.000 55.782 55.803 -0.034 0.000 1.022 192 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481