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 1qcc_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFKEVSPNSF LLDDSHALSQ LLKKSYRWYS PVFSPRNVPR FADVSSITES DATA SEQUENCE PETLKAIRDF LVQRYRAMSP APTHILGFDA RGFLFGPMIA VELEIPFVLM DATA SEQUENCE RKADKNAGLL IRSEPYEKEY KEAAPEVMTI RYGSIGKGSR VVLIDDVLAT DATA SEQUENCE GGTALSGLQL VEASDAVVVE MVSILSIPFL KAAEKIHSTA NSRYKDIKFI DATA SEQUENCE SLLSDDALTE ENCGDSKNYT GPRVLSCGDV LAEHPH 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.258 177.300 -0.069 0.000 1.155 2 P CA 0.000 63.123 63.100 0.038 0.000 0.800 2 P CB 0.000 31.759 31.700 0.097 0.000 0.726 3 F N 0.854 120.883 119.950 0.133 0.000 2.410 3 F HA 0.396 4.920 4.527 -0.005 0.000 0.348 3 F C 1.300 177.270 175.800 0.284 0.000 1.106 3 F CA 0.071 58.181 58.000 0.184 0.000 1.163 3 F CB 1.266 40.356 39.000 0.150 0.000 1.129 3 F HN -0.108 nan 8.300 nan 0.000 0.516 4 K N 2.141 122.794 120.400 0.422 0.000 2.182 4 K HA 0.216 4.534 4.320 -0.003 0.000 0.262 4 K C -0.515 176.238 176.600 0.256 0.000 0.957 4 K CA -0.889 55.586 56.287 0.314 0.000 0.842 4 K CB 1.702 34.292 32.500 0.151 0.000 1.099 4 K HN 0.555 nan 8.250 nan 0.000 0.438 5 E N 3.081 123.332 120.200 0.085 0.000 2.029 5 E HA -0.005 4.343 4.350 -0.003 0.000 0.276 5 E C 0.774 177.270 176.600 -0.173 0.000 1.163 5 E CA -0.330 55.859 56.400 -0.352 0.000 0.909 5 E CB 0.503 29.971 29.700 -0.387 0.000 1.046 5 E HN 0.539 nan 8.360 nan 0.000 0.406 6 V N 1.510 121.335 119.914 -0.148 0.000 2.951 6 V HA 0.063 4.182 4.120 -0.003 0.000 0.255 6 V C 0.525 176.569 176.094 -0.084 0.000 1.088 6 V CA 0.882 63.139 62.300 -0.073 0.000 1.109 6 V CB -0.556 31.248 31.823 -0.031 0.000 0.724 6 V HN 0.499 nan 8.190 nan 0.000 0.471 7 S N -2.321 113.300 115.700 -0.131 0.000 2.587 7 S HA 0.568 5.036 4.470 -0.003 0.000 0.269 7 S C -3.441 171.079 174.600 -0.134 0.000 1.154 7 S CA -1.225 56.918 58.200 -0.094 0.000 0.824 7 S CB 1.027 64.195 63.200 -0.053 0.000 1.118 7 S HN 0.058 nan 8.310 nan 0.000 0.462 8 P HA 0.160 nan 4.420 nan 0.000 0.255 8 P C -0.067 177.175 177.300 -0.096 0.000 1.161 8 P CA 1.178 64.214 63.100 -0.107 0.000 0.768 8 P CB -0.595 31.054 31.700 -0.085 0.000 0.746 9 N N 0.068 118.692 118.700 -0.127 0.000 2.714 9 N HA -0.204 4.534 4.740 -0.003 0.000 0.250 9 N C -0.597 175.079 175.510 0.277 0.000 1.117 9 N CA 0.705 53.818 53.050 0.104 0.000 0.719 9 N CB -0.822 37.709 38.487 0.074 0.000 1.081 9 N HN 0.318 nan 8.380 nan 0.000 0.557 10 S N 0.380 116.012 115.700 -0.114 0.000 2.774 10 S HA 0.620 5.089 4.470 -0.003 0.000 0.297 10 S C -0.976 173.478 174.600 -0.244 0.000 1.143 10 S CA -0.658 57.562 58.200 0.034 0.000 1.090 10 S CB 0.342 63.552 63.200 0.016 0.000 1.019 10 S HN 0.241 nan 8.310 nan 0.000 0.482 11 F N 3.580 123.629 119.950 0.164 0.000 2.450 11 F HA 0.720 5.247 4.527 0.000 0.000 0.332 11 F C -0.153 175.822 175.800 0.292 0.000 1.093 11 F CA -1.051 57.071 58.000 0.203 0.000 1.003 11 F CB 1.556 40.669 39.000 0.187 0.000 1.151 11 F HN 0.400 nan 8.300 nan 0.000 0.474 12 L N 3.618 125.115 121.223 0.455 0.000 2.386 12 L HA 0.610 4.948 4.340 -0.003 0.000 0.271 12 L C -1.201 175.792 176.870 0.205 0.000 0.993 12 L CA -0.929 54.104 54.840 0.322 0.000 0.819 12 L CB 1.511 43.653 42.059 0.138 0.000 1.294 12 L HN 0.548 nan 8.230 nan 0.000 0.414 13 L N 3.706 124.904 121.223 -0.042 0.000 2.499 13 L HA 0.169 4.507 4.340 -0.003 0.000 0.273 13 L C -0.031 176.711 176.870 -0.213 0.000 1.195 13 L CA 0.459 55.004 54.840 -0.493 0.000 0.882 13 L CB 0.110 41.755 42.059 -0.689 0.000 1.133 13 L HN 0.807 nan 8.230 nan 0.000 0.483 14 D N 2.275 122.574 120.400 -0.168 0.000 2.493 14 D HA -0.063 4.575 4.640 -0.003 0.000 0.240 14 D C 0.773 177.043 176.300 -0.048 0.000 1.142 14 D CA 0.330 54.297 54.000 -0.056 0.000 0.872 14 D CB 0.776 41.567 40.800 -0.016 0.000 1.173 14 D HN 0.706 nan 8.370 nan 0.000 0.467 15 D N 1.394 121.777 120.400 -0.029 0.000 2.403 15 D HA -0.185 4.453 4.640 -0.003 0.000 0.227 15 D C 1.396 177.691 176.300 -0.008 0.000 0.995 15 D CA 0.982 54.969 54.000 -0.021 0.000 0.928 15 D CB -0.353 40.438 40.800 -0.015 0.000 0.887 15 D HN 0.253 nan 8.370 nan 0.000 0.529 16 S N -1.337 114.363 115.700 -0.002 0.000 2.470 16 S HA -0.129 4.339 4.470 -0.003 0.000 0.225 16 S C 1.057 175.650 174.600 -0.012 0.000 1.006 16 S CA -0.386 57.809 58.200 -0.008 0.000 0.934 16 S CB -0.741 62.451 63.200 -0.013 0.000 0.778 16 S HN 0.389 nan 8.310 nan 0.000 0.517 17 H N 1.619 120.638 119.070 -0.084 0.000 2.972 17 H HA 0.303 4.856 4.556 -0.005 0.000 0.343 17 H C 1.581 176.854 175.328 -0.091 0.000 1.054 17 H CA 0.753 56.742 56.048 -0.098 0.000 1.412 17 H CB 1.117 30.772 29.762 -0.179 0.000 1.385 17 H HN 0.296 nan 8.280 nan 0.000 0.600 18 A N 5.381 128.151 122.820 -0.083 0.000 1.978 18 A HA -0.194 4.124 4.320 -0.003 0.000 0.220 18 A C 2.358 180.010 177.584 0.113 0.000 1.170 18 A CA 1.430 53.477 52.037 0.017 0.000 0.636 18 A CB -0.391 18.584 19.000 -0.042 0.000 0.810 18 A HN 0.649 nan 8.150 nan 0.000 0.448 19 L N -0.394 120.998 121.223 0.282 0.000 2.056 19 L HA -0.051 4.287 4.340 -0.003 0.000 0.207 19 L C 2.505 179.330 176.870 -0.075 0.000 1.078 19 L CA 2.575 57.413 54.840 -0.004 0.000 0.749 19 L CB -0.872 40.999 42.059 -0.314 0.000 0.901 19 L HN 0.315 nan 8.230 nan 0.000 0.433 20 S N -1.350 114.304 115.700 -0.076 0.000 2.383 20 S HA -0.172 4.296 4.470 -0.003 0.000 0.227 20 S C 1.916 176.508 174.600 -0.014 0.000 1.026 20 S CA 1.085 59.242 58.200 -0.071 0.000 0.981 20 S CB -0.208 62.946 63.200 -0.077 0.000 0.818 20 S HN 0.620 nan 8.310 nan 0.000 0.472 21 Q N 0.199 120.000 119.800 0.002 0.000 2.119 21 Q HA -0.025 4.313 4.340 -0.003 0.000 0.201 21 Q C 2.162 178.170 176.000 0.013 0.000 0.972 21 Q CA 0.843 56.650 55.803 0.007 0.000 0.847 21 Q CB -0.612 28.128 28.738 0.003 0.000 0.903 21 Q HN 0.451 nan 8.270 nan 0.000 0.433 22 L N 0.644 121.873 121.223 0.009 0.000 2.093 22 L HA -0.096 4.242 4.340 -0.003 0.000 0.208 22 L C 2.160 179.036 176.870 0.012 0.000 1.085 22 L CA 1.324 56.168 54.840 0.007 0.000 0.755 22 L CB -0.665 41.396 42.059 0.004 0.000 0.904 22 L HN 0.135 nan 8.230 nan 0.000 0.435 23 L N -0.830 120.403 121.223 0.018 0.000 2.056 23 L HA -0.224 4.114 4.340 -0.003 0.000 0.207 23 L C 2.562 179.526 176.870 0.157 0.000 1.078 23 L CA 1.374 56.254 54.840 0.066 0.000 0.749 23 L CB -0.504 41.605 42.059 0.085 0.000 0.901 23 L HN 0.275 nan 8.230 nan 0.000 0.433 24 K N 0.628 121.090 120.400 0.104 0.000 2.097 24 K HA -0.233 4.085 4.320 -0.003 0.000 0.205 24 K C 2.234 178.889 176.600 0.092 0.000 1.050 24 K CA 1.383 57.731 56.287 0.102 0.000 0.938 24 K CB 0.072 32.603 32.500 0.051 0.000 0.718 24 K HN 0.111 nan 8.250 nan 0.000 0.442 25 K N -0.188 120.247 120.400 0.057 0.000 2.062 25 K HA -0.037 4.281 4.320 -0.003 0.000 0.205 25 K C 1.844 178.464 176.600 0.034 0.000 1.051 25 K CA 1.467 57.775 56.287 0.035 0.000 0.941 25 K CB 0.105 32.615 32.500 0.016 0.000 0.719 25 K HN 0.034 nan 8.250 nan 0.000 0.440 26 S N -0.226 115.493 115.700 0.032 0.000 2.388 26 S HA -0.012 4.456 4.470 -0.003 0.000 0.223 26 S C 0.279 174.896 174.600 0.029 0.000 1.034 26 S CA 0.116 58.318 58.200 0.002 0.000 0.963 26 S CB -0.269 62.902 63.200 -0.048 0.000 0.827 26 S HN 0.272 nan 8.310 nan 0.000 0.481 27 Y N 2.488 122.808 120.300 0.033 0.000 2.903 27 Y HA 0.008 4.556 4.550 -0.003 0.000 0.338 27 Y C 0.827 176.746 175.900 0.031 0.000 1.265 27 Y CA 0.377 58.510 58.100 0.056 0.000 1.532 27 Y CB 0.415 38.919 38.460 0.072 0.000 1.293 27 Y HN 0.001 nan 8.280 nan 0.000 0.609 28 R N 5.077 125.776 120.500 0.331 0.000 2.628 28 R HA 0.259 4.597 4.340 -0.003 0.000 0.288 28 R C -1.234 175.150 176.300 0.140 0.000 0.980 28 R CA -0.716 55.412 56.100 0.047 0.000 0.891 28 R CB 1.497 31.756 30.300 -0.069 0.000 1.188 28 R HN 0.838 nan 8.270 nan 0.000 0.450 29 W N 2.666 123.874 121.300 -0.154 0.000 2.781 29 W HA 0.605 5.263 4.660 -0.004 0.000 0.345 29 W C -1.508 174.818 176.519 -0.322 0.000 1.085 29 W CA -1.042 56.266 57.345 -0.062 0.000 1.198 29 W CB 0.582 30.029 29.460 -0.021 0.000 1.423 29 W HN 0.383 nan 8.180 nan 0.000 0.532 30 Y N 1.467 122.097 120.300 0.550 0.000 2.499 30 Y HA 0.345 4.893 4.550 -0.003 0.000 0.347 30 Y C 0.904 177.137 175.900 0.555 0.000 0.987 30 Y CA -0.823 57.501 58.100 0.374 0.000 1.044 30 Y CB 2.408 41.020 38.460 0.255 0.000 1.245 30 Y HN 0.462 nan 8.280 nan 0.000 0.461 31 S N 1.283 117.354 115.700 0.618 0.000 2.645 31 S HA 0.328 4.796 4.470 -0.003 0.000 0.266 31 S C -2.142 172.684 174.600 0.377 0.000 1.258 31 S CA -1.163 57.341 58.200 0.508 0.000 0.990 31 S CB 1.495 64.974 63.200 0.464 0.000 0.967 31 S HN 0.426 nan 8.310 nan 0.000 0.556 32 P HA -0.180 nan 4.420 nan 0.000 0.217 32 P C 1.617 178.966 177.300 0.083 0.000 1.158 32 P CA 1.130 64.317 63.100 0.144 0.000 0.887 32 P CB -0.153 31.609 31.700 0.103 0.000 0.792 33 V N -2.175 117.777 119.914 0.063 0.000 2.720 33 V HA -0.143 3.975 4.120 -0.003 0.000 0.256 33 V C 1.180 177.093 176.094 -0.303 0.000 1.082 33 V CA 1.666 63.884 62.300 -0.135 0.000 1.101 33 V CB -0.950 30.747 31.823 -0.211 0.000 0.693 33 V HN -0.016 nan 8.190 nan 0.000 0.479 34 F N 0.233 120.241 119.950 0.097 0.000 2.668 34 F HA 0.419 4.944 4.527 -0.003 0.000 0.301 34 F C 0.808 176.577 175.800 -0.051 0.000 1.106 34 F CA 0.366 58.405 58.000 0.065 0.000 1.289 34 F CB 0.500 39.621 39.000 0.203 0.000 1.006 34 F HN 0.233 nan 8.300 nan 0.000 0.535 35 S N -0.097 115.628 115.700 0.041 0.000 2.697 35 S HA 0.529 4.997 4.470 -0.003 0.000 0.289 35 S C -2.392 172.070 174.600 -0.230 0.000 1.149 35 S CA -1.116 56.970 58.200 -0.189 0.000 0.850 35 S CB 1.884 65.000 63.200 -0.140 0.000 1.151 35 S HN -0.115 nan 8.310 nan 0.000 0.491 36 P HA 0.299 nan 4.420 nan 0.000 0.257 36 P C 0.021 177.253 177.300 -0.113 0.000 1.241 36 P CA 0.009 62.974 63.100 -0.226 0.000 0.816 36 P CB 0.308 31.859 31.700 -0.248 0.000 1.150 37 R N 0.488 120.939 120.500 -0.082 0.000 2.803 37 R HA 0.332 4.671 4.340 -0.003 0.000 0.276 37 R C -0.060 176.309 176.300 0.115 0.000 0.978 37 R CA -0.674 55.482 56.100 0.093 0.000 0.939 37 R CB 1.328 31.805 30.300 0.295 0.000 1.179 37 R HN -0.133 nan 8.270 nan 0.000 0.472 38 N N 2.986 121.744 118.700 0.098 0.000 2.868 38 N HA 0.127 4.865 4.740 -0.003 0.000 0.252 38 N C -1.051 174.519 175.510 0.101 0.000 1.130 38 N CA -0.132 52.970 53.050 0.086 0.000 1.026 38 N CB 0.433 38.951 38.487 0.051 0.000 1.335 38 N HN 0.282 nan 8.380 nan 0.000 0.516 39 V N 0.933 120.929 119.914 0.137 0.000 3.007 39 V HA 0.510 4.628 4.120 -0.003 0.000 0.311 39 V C -2.141 174.014 176.094 0.102 0.000 1.120 39 V CA -1.790 60.578 62.300 0.114 0.000 0.980 39 V CB 1.555 33.460 31.823 0.137 0.000 1.033 39 V HN 0.137 nan 8.190 nan 0.000 0.429 40 P HA -0.024 nan 4.420 nan 0.000 0.214 40 P C 0.007 177.288 177.300 -0.030 0.000 1.163 40 P CA 1.504 64.590 63.100 -0.023 0.000 0.889 40 P CB 0.095 31.720 31.700 -0.126 0.000 0.790 41 R N -1.311 119.127 120.500 -0.103 0.000 2.468 41 R HA 0.335 4.674 4.340 -0.003 0.000 0.302 41 R C -1.209 175.176 176.300 0.142 0.000 1.041 41 R CA -0.611 55.429 56.100 -0.099 0.000 0.899 41 R CB 0.755 30.542 30.300 -0.855 0.000 1.167 41 R HN 0.012 nan 8.270 nan 0.000 0.483 42 F N 2.738 122.837 119.950 0.248 0.000 2.404 42 F HA 0.352 4.877 4.527 -0.003 0.000 0.359 42 F C 0.304 176.303 175.800 0.333 0.000 1.134 42 F CA -0.481 57.667 58.000 0.247 0.000 1.160 42 F CB 0.728 39.888 39.000 0.268 0.000 1.186 42 F HN 0.614 nan 8.300 nan 0.000 0.526 43 A N 5.196 128.032 122.820 0.027 0.000 2.410 43 A HA 0.111 4.429 4.320 -0.003 0.000 0.292 43 A C -0.285 177.471 177.584 0.287 0.000 1.232 43 A CA -0.471 51.658 52.037 0.153 0.000 0.893 43 A CB -0.408 18.511 19.000 -0.135 0.000 1.131 43 A HN 0.711 nan 8.150 nan 0.000 0.530 44 D N 2.911 123.659 120.400 0.579 0.000 2.346 44 D HA 0.058 4.696 4.640 -0.003 0.000 0.260 44 D C 1.021 177.562 176.300 0.400 0.000 1.252 44 D CA 0.133 54.470 54.000 0.561 0.000 0.895 44 D CB 1.157 42.344 40.800 0.645 0.000 1.097 44 D HN 0.184 nan 8.370 nan 0.000 0.489 45 V N 3.712 123.817 119.914 0.319 0.000 2.720 45 V HA -0.186 3.932 4.120 -0.003 0.000 0.256 45 V C 1.907 178.089 176.094 0.147 0.000 1.082 45 V CA 1.878 64.322 62.300 0.241 0.000 1.101 45 V CB -0.193 31.784 31.823 0.256 0.000 0.693 45 V HN 0.577 nan 8.190 nan 0.000 0.479 46 S N 0.539 116.327 115.700 0.146 0.000 2.402 46 S HA -0.155 4.313 4.470 -0.003 0.000 0.229 46 S C 2.079 176.715 174.600 0.060 0.000 1.021 46 S CA 1.507 59.758 58.200 0.085 0.000 0.974 46 S CB -0.297 62.955 63.200 0.086 0.000 0.800 46 S HN 0.936 nan 8.310 nan 0.000 0.484 47 S N 1.214 116.962 115.700 0.080 0.000 2.469 47 S HA -0.002 4.466 4.470 -0.003 0.000 0.238 47 S C 1.542 176.097 174.600 -0.076 0.000 0.998 47 S CA 0.613 58.828 58.200 0.025 0.000 0.957 47 S CB -0.363 62.879 63.200 0.071 0.000 0.764 47 S HN 0.327 nan 8.310 nan 0.000 0.514 48 I N 2.685 123.190 120.570 -0.108 0.000 2.512 48 I HA -0.015 4.153 4.170 -0.003 0.000 0.247 48 I C 2.910 179.036 176.117 0.015 0.000 1.094 48 I CA 1.658 62.898 61.300 -0.101 0.000 1.427 48 I CB -2.030 35.902 38.000 -0.113 0.000 1.149 48 I HN 0.544 nan 8.210 nan 0.000 0.438 49 T N -1.215 113.357 114.554 0.030 0.000 2.915 49 T HA -0.102 4.246 4.350 -0.003 0.000 0.269 49 T C 1.431 176.122 174.700 -0.015 0.000 1.071 49 T CA 1.068 63.160 62.100 -0.014 0.000 1.132 49 T CB -0.419 68.398 68.868 -0.085 0.000 0.878 49 T HN 0.357 nan 8.240 nan 0.000 0.479 50 E N 1.077 121.273 120.200 -0.007 0.000 2.502 50 E HA 0.129 4.477 4.350 -0.003 0.000 0.194 50 E C 0.528 177.124 176.600 -0.007 0.000 1.062 50 E CA -0.100 56.296 56.400 -0.007 0.000 0.867 50 E CB 0.208 29.909 29.700 0.001 0.000 0.888 50 E HN 0.397 nan 8.360 nan 0.000 0.510 51 S N 1.210 116.906 115.700 -0.007 0.000 2.466 51 S HA 0.185 4.653 4.470 -0.003 0.000 0.313 51 S C -2.017 172.585 174.600 0.002 0.000 1.078 51 S CA -2.011 56.185 58.200 -0.007 0.000 1.115 51 S CB 0.738 63.928 63.200 -0.017 0.000 1.006 51 S HN -0.160 nan 8.310 nan 0.000 0.487 52 P HA -0.162 nan 4.420 nan 0.000 0.215 52 P C 1.296 178.605 177.300 0.014 0.000 1.157 52 P CA 1.000 64.104 63.100 0.007 0.000 0.874 52 P CB 0.198 31.899 31.700 0.002 0.000 0.790 53 E N -1.077 119.130 120.200 0.011 0.000 2.077 53 E HA -0.145 4.203 4.350 -0.003 0.000 0.193 53 E C 1.547 178.159 176.600 0.021 0.000 0.989 53 E CA 1.640 58.049 56.400 0.015 0.000 0.800 53 E CB -0.315 29.391 29.700 0.009 0.000 0.746 53 E HN 0.166 nan 8.360 nan 0.000 0.452 54 T N 1.433 115.995 114.554 0.014 0.000 2.777 54 T HA -0.139 4.209 4.350 -0.003 0.000 0.266 54 T C 1.781 176.505 174.700 0.040 0.000 1.040 54 T CA 0.846 62.953 62.100 0.011 0.000 1.141 54 T CB -0.219 68.639 68.868 -0.017 0.000 0.868 54 T HN 0.084 nan 8.240 nan 0.000 0.444 55 L N 1.429 122.686 121.223 0.058 0.000 2.046 55 L HA 0.028 4.366 4.340 -0.003 0.000 0.208 55 L C 2.373 179.299 176.870 0.093 0.000 1.077 55 L CA 1.811 56.712 54.840 0.102 0.000 0.747 55 L CB -0.496 41.605 42.059 0.070 0.000 0.896 55 L HN 0.093 nan 8.230 nan 0.000 0.432 56 K N -1.004 119.434 120.400 0.063 0.000 2.097 56 K HA -0.134 4.184 4.320 -0.003 0.000 0.205 56 K C 1.971 178.618 176.600 0.077 0.000 1.050 56 K CA 1.162 57.486 56.287 0.061 0.000 0.938 56 K CB -0.162 32.364 32.500 0.043 0.000 0.718 56 K HN 0.415 nan 8.250 nan 0.000 0.442 57 A N 1.177 124.040 122.820 0.071 0.000 1.933 57 A HA -0.113 4.205 4.320 -0.003 0.000 0.218 57 A C 2.026 179.674 177.584 0.107 0.000 1.175 57 A CA 1.271 53.359 52.037 0.086 0.000 0.628 57 A CB -0.472 18.562 19.000 0.058 0.000 0.814 57 A HN 0.323 nan 8.150 nan 0.000 0.444 58 I N -1.187 119.434 120.570 0.085 0.000 2.202 58 I HA -0.215 3.953 4.170 -0.003 0.000 0.242 58 I C 2.762 178.974 176.117 0.158 0.000 1.091 58 I CA 1.236 62.592 61.300 0.093 0.000 1.368 58 I CB -0.346 37.694 38.000 0.067 0.000 1.058 58 I HN 0.291 nan 8.210 nan 0.000 0.410 59 R N 1.282 121.870 120.500 0.147 0.000 2.080 59 R HA -0.197 4.141 4.340 -0.003 0.000 0.236 59 R C 1.742 178.114 176.300 0.121 0.000 1.137 59 R CA 2.117 58.298 56.100 0.135 0.000 0.943 59 R CB -0.636 29.726 30.300 0.103 0.000 0.846 59 R HN 0.326 nan 8.270 nan 0.000 0.431 60 D N -0.208 120.262 120.400 0.117 0.000 2.097 60 D HA -0.173 4.465 4.640 -0.003 0.000 0.195 60 D C 1.728 178.091 176.300 0.104 0.000 0.989 60 D CA 1.102 55.161 54.000 0.099 0.000 0.827 60 D CB -0.549 40.311 40.800 0.100 0.000 0.966 60 D HN 0.189 nan 8.370 nan 0.000 0.456 61 F N 1.307 121.264 119.950 0.011 0.000 2.075 61 F HA -0.146 4.382 4.527 0.003 0.000 0.297 61 F C 2.242 178.006 175.800 -0.061 0.000 1.113 61 F CA 1.287 59.274 58.000 -0.021 0.000 1.218 61 F CB -0.283 38.681 39.000 -0.061 0.000 0.984 61 F HN -0.126 nan 8.300 nan 0.000 0.472 62 L N -0.716 120.585 121.223 0.130 0.000 2.083 62 L HA -0.206 4.132 4.340 -0.003 0.000 0.209 62 L C 2.349 179.138 176.870 -0.134 0.000 1.083 62 L CA 0.835 55.646 54.840 -0.049 0.000 0.752 62 L CB -0.801 41.368 42.059 0.184 0.000 0.899 62 L HN 0.054 nan 8.230 nan 0.000 0.433 63 V N -0.369 119.553 119.914 0.014 0.000 2.295 63 V HA -0.315 3.803 4.120 -0.003 0.000 0.246 63 V C 2.452 178.516 176.094 -0.051 0.000 1.049 63 V CA 1.735 64.063 62.300 0.046 0.000 1.024 63 V CB -0.470 31.387 31.823 0.056 0.000 0.648 63 V HN 0.487 nan 8.190 nan 0.000 0.447 64 Q N -0.518 119.207 119.800 -0.125 0.000 2.084 64 Q HA -0.237 4.101 4.340 -0.003 0.000 0.202 64 Q C 2.465 178.311 176.000 -0.256 0.000 0.978 64 Q CA 1.882 57.586 55.803 -0.165 0.000 0.844 64 Q CB -0.299 28.329 28.738 -0.182 0.000 0.898 64 Q HN 0.536 nan 8.270 nan 0.000 0.426 65 R N -0.222 120.009 120.500 -0.449 0.000 2.081 65 R HA -0.188 4.151 4.340 -0.003 0.000 0.235 65 R C 1.512 177.552 176.300 -0.433 0.000 1.131 65 R CA 1.531 57.298 56.100 -0.554 0.000 0.960 65 R CB -0.094 29.713 30.300 -0.822 0.000 0.856 65 R HN 0.283 nan 8.270 nan 0.000 0.436 66 Y N -0.092 120.157 120.300 -0.085 0.000 2.457 66 Y HA 0.097 4.644 4.550 -0.006 0.000 0.292 66 Y C 2.267 178.138 175.900 -0.048 0.000 1.125 66 Y CA 0.545 58.611 58.100 -0.056 0.000 1.254 66 Y CB -0.095 38.345 38.460 -0.032 0.000 1.012 66 Y HN 0.010 nan 8.280 nan 0.000 0.555 67 R N -0.411 120.116 120.500 0.044 0.000 2.119 67 R HA 0.026 4.364 4.340 -0.003 0.000 0.222 67 R C 2.141 178.437 176.300 -0.006 0.000 1.088 67 R CA 0.950 57.061 56.100 0.019 0.000 0.984 67 R CB -0.236 30.063 30.300 -0.002 0.000 0.884 67 R HN 0.235 nan 8.270 nan 0.000 0.447 68 A N 0.423 123.220 122.820 -0.039 0.000 2.218 68 A HA 0.080 4.398 4.320 -0.003 0.000 0.209 68 A C 1.020 178.586 177.584 -0.030 0.000 1.168 68 A CA -0.148 51.862 52.037 -0.044 0.000 0.804 68 A CB -0.068 18.887 19.000 -0.075 0.000 0.834 68 A HN 0.181 nan 8.150 nan 0.000 0.482 69 M N 0.659 120.253 119.600 -0.009 0.000 2.217 69 M HA 0.347 4.825 4.480 -0.003 0.000 0.354 69 M C -0.492 175.818 176.300 0.016 0.000 1.225 69 M CA 0.324 55.632 55.300 0.013 0.000 1.137 69 M CB 0.675 33.325 32.600 0.083 0.000 1.576 69 M HN 0.103 nan 8.290 nan 0.000 0.461 70 S N 5.524 121.228 115.700 0.005 0.000 2.677 70 S HA 0.607 5.075 4.470 -0.003 0.000 0.283 70 S C -2.391 172.210 174.600 0.001 0.000 1.159 70 S CA -1.171 57.031 58.200 0.003 0.000 1.001 70 S CB 1.131 64.330 63.200 -0.002 0.000 1.032 70 S HN 0.722 nan 8.310 nan 0.000 0.487 71 P HA 0.438 nan 4.420 nan 0.000 0.275 71 P C -0.532 176.773 177.300 0.009 0.000 1.228 71 P CA -0.475 62.627 63.100 0.003 0.000 0.786 71 P CB 0.690 32.390 31.700 0.001 0.000 0.927 72 A N 4.478 127.304 122.820 0.009 0.000 2.407 72 A HA 0.430 4.748 4.320 -0.003 0.000 0.248 72 A C -2.090 175.491 177.584 -0.006 0.000 1.082 72 A CA -1.156 50.890 52.037 0.016 0.000 0.785 72 A CB -1.012 17.997 19.000 0.014 0.000 1.020 72 A HN 0.430 nan 8.150 nan 0.000 0.489 73 P HA 0.119 nan 4.420 nan 0.000 0.269 73 P C 0.897 178.156 177.300 -0.068 0.000 1.209 73 P CA 0.457 63.511 63.100 -0.077 0.000 0.776 73 P CB 0.690 32.262 31.700 -0.213 0.000 0.876 74 T N -2.082 112.448 114.554 -0.041 0.000 3.015 74 T HA 0.156 4.504 4.350 -0.003 0.000 0.250 74 T C 0.236 174.765 174.700 -0.285 0.000 1.057 74 T CA 0.483 62.519 62.100 -0.105 0.000 1.066 74 T CB -0.310 68.558 68.868 -0.001 0.000 0.959 74 T HN 0.398 nan 8.240 nan 0.000 0.488 75 H N -0.537 118.483 119.070 -0.083 0.000 2.980 75 H HA 0.673 5.228 4.556 -0.002 0.000 0.367 75 H C -1.297 173.968 175.328 -0.105 0.000 1.206 75 H CA -1.127 54.872 56.048 -0.081 0.000 1.126 75 H CB 1.460 31.170 29.762 -0.087 0.000 1.838 75 H HN 0.031 nan 8.280 nan 0.000 0.552 76 I N 2.539 123.149 120.570 0.067 0.000 2.447 76 I HA 0.180 4.348 4.170 -0.003 0.000 0.287 76 I C -1.017 175.061 176.117 -0.065 0.000 1.023 76 I CA -0.545 60.777 61.300 0.036 0.000 1.083 76 I CB 1.517 39.627 38.000 0.184 0.000 1.245 76 I HN 0.326 nan 8.210 nan 0.000 0.434 77 L N 6.733 127.911 121.223 -0.075 0.000 2.294 77 L HA 0.792 5.130 4.340 -0.003 0.000 0.283 77 L C 0.087 176.964 176.870 0.011 0.000 1.015 77 L CA 0.123 54.882 54.840 -0.136 0.000 0.831 77 L CB 1.324 43.368 42.059 -0.024 0.000 1.217 77 L HN 0.630 nan 8.230 nan 0.000 0.420 78 G N 3.870 112.652 108.800 -0.030 0.000 2.389 78 G HA2 0.498 4.457 3.960 -0.003 0.000 0.328 78 G HA3 0.498 4.457 3.960 -0.003 0.000 0.328 78 G C -0.965 174.333 174.900 0.662 0.000 1.133 78 G CA -0.474 44.889 45.100 0.438 0.000 0.891 78 G HN 0.352 nan 8.290 nan 0.000 0.485 79 F N 0.636 120.733 119.950 0.245 0.000 2.396 79 F HA 0.275 4.800 4.527 -0.003 0.000 0.343 79 F C 0.617 176.297 175.800 -0.200 0.000 1.104 79 F CA -1.889 56.154 58.000 0.072 0.000 1.161 79 F CB 1.425 40.444 39.000 0.031 0.000 1.146 79 F HN 0.285 nan 8.300 nan 0.000 0.522 80 D N 1.783 122.065 120.400 -0.197 0.000 2.358 80 D HA 0.380 5.018 4.640 -0.003 0.000 0.258 80 D C 0.326 176.427 176.300 -0.332 0.000 1.223 80 D CA 0.272 53.841 54.000 -0.719 0.000 0.886 80 D CB 1.163 41.770 40.800 -0.321 0.000 1.120 80 D HN 0.614 nan 8.370 nan 0.000 0.482 81 A N 4.762 127.378 122.820 -0.340 0.000 2.340 81 A HA 0.087 4.405 4.320 -0.003 0.000 0.213 81 A C 1.843 179.246 177.584 -0.301 0.000 1.299 81 A CA -0.216 51.457 52.037 -0.606 0.000 0.994 81 A CB 0.278 19.120 19.000 -0.263 0.000 1.132 81 A HN 0.541 nan 8.150 nan 0.000 0.519 82 R N 0.129 120.582 120.500 -0.079 0.000 2.189 82 R HA -0.046 4.292 4.340 -0.003 0.000 0.223 82 R C 1.979 178.381 176.300 0.171 0.000 1.092 82 R CA 1.016 57.155 56.100 0.065 0.000 0.989 82 R CB -0.208 30.174 30.300 0.136 0.000 0.876 82 R HN 0.440 nan 8.270 nan 0.000 0.457 83 G N 0.373 109.278 108.800 0.175 0.000 2.511 83 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.217 83 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.217 83 G C 0.963 176.150 174.900 0.478 0.000 1.133 83 G CA 0.026 45.319 45.100 0.322 0.000 0.792 83 G HN 0.134 nan 8.290 nan 0.000 0.539 84 F N 0.963 121.022 119.950 0.183 0.000 2.365 84 F HA 0.156 4.681 4.527 -0.003 0.000 0.300 84 F C 2.419 178.100 175.800 -0.199 0.000 1.090 84 F CA -0.145 57.882 58.000 0.045 0.000 1.408 84 F CB -0.597 38.455 39.000 0.086 0.000 1.060 84 F HN 0.092 nan 8.300 nan 0.000 0.534 85 L N -2.125 119.064 121.223 -0.056 0.000 2.217 85 L HA -0.150 4.188 4.340 -0.003 0.000 0.211 85 L C 1.796 178.266 176.870 -0.666 0.000 1.107 85 L CA 1.055 55.626 54.840 -0.449 0.000 0.783 85 L CB -0.495 41.123 42.059 -0.734 0.000 0.919 85 L HN -0.003 nan 8.230 nan 0.000 0.442 86 F N -1.518 118.432 119.950 -0.000 0.000 2.637 86 F HA 0.269 4.794 4.527 -0.004 0.000 0.284 86 F C 2.351 178.122 175.800 -0.048 0.000 1.105 86 F CA 0.330 58.325 58.000 -0.008 0.000 1.356 86 F CB -1.003 38.019 39.000 0.036 0.000 1.096 86 F HN -0.131 nan 8.300 nan 0.000 0.616 87 G N 1.853 110.683 108.800 0.050 0.000 2.480 87 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.216 87 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.216 87 G C -0.687 174.025 174.900 -0.313 0.000 1.200 87 G CA 0.995 46.067 45.100 -0.047 0.000 0.782 87 G HN 0.184 nan 8.290 nan 0.000 0.554 88 P HA -0.146 nan 4.420 nan 0.000 0.216 88 P C 2.239 179.432 177.300 -0.178 0.000 1.150 88 P CA 1.841 64.652 63.100 -0.481 0.000 0.843 88 P CB -0.211 31.171 31.700 -0.530 0.000 0.787 89 M N -3.246 116.280 119.600 -0.124 0.000 2.476 89 M HA -0.019 4.459 4.480 -0.003 0.000 0.262 89 M C 1.587 177.897 176.300 0.018 0.000 1.079 89 M CA 1.911 57.189 55.300 -0.038 0.000 1.104 89 M CB -0.808 31.783 32.600 -0.016 0.000 1.409 89 M HN -0.116 nan 8.290 nan 0.000 0.467 90 I N 0.956 121.553 120.570 0.044 0.000 2.429 90 I HA 0.026 4.194 4.170 -0.003 0.000 0.247 90 I C 2.895 179.058 176.117 0.077 0.000 1.099 90 I CA 0.737 62.096 61.300 0.098 0.000 1.422 90 I CB -0.513 37.587 38.000 0.168 0.000 1.112 90 I HN 0.368 nan 8.210 nan 0.000 0.430 91 A N 0.421 123.278 122.820 0.062 0.000 1.933 91 A HA -0.185 4.134 4.320 -0.003 0.000 0.218 91 A C 2.479 180.081 177.584 0.031 0.000 1.175 91 A CA 1.763 53.837 52.037 0.063 0.000 0.628 91 A CB -0.992 18.086 19.000 0.129 0.000 0.814 91 A HN 0.279 nan 8.150 nan 0.000 0.444 92 V N -0.029 119.892 119.914 0.012 0.000 2.490 92 V HA -0.171 3.947 4.120 -0.003 0.000 0.250 92 V C 2.309 178.409 176.094 0.009 0.000 1.061 92 V CA 2.477 64.779 62.300 0.002 0.000 1.064 92 V CB -0.487 31.328 31.823 -0.014 0.000 0.670 92 V HN 0.574 nan 8.190 nan 0.000 0.461 93 E N -0.046 120.166 120.200 0.020 0.000 2.112 93 E HA -0.030 4.319 4.350 -0.003 0.000 0.190 93 E C 2.082 178.697 176.600 0.025 0.000 0.979 93 E CA 1.063 57.477 56.400 0.024 0.000 0.814 93 E CB -0.238 29.483 29.700 0.035 0.000 0.762 93 E HN 0.556 nan 8.360 nan 0.000 0.460 94 L N 0.525 121.768 121.223 0.034 0.000 2.478 94 L HA -0.004 4.334 4.340 -0.003 0.000 0.223 94 L C 0.168 177.040 176.870 0.004 0.000 1.140 94 L CA 0.366 55.223 54.840 0.028 0.000 0.842 94 L CB -0.400 41.683 42.059 0.040 0.000 0.953 94 L HN 0.089 nan 8.230 nan 0.000 0.452 95 E N 0.772 120.973 120.200 0.001 0.000 2.416 95 E HA -0.217 4.131 4.350 -0.003 0.000 0.249 95 E C -0.279 176.302 176.600 -0.033 0.000 1.124 95 E CA 0.455 56.848 56.400 -0.012 0.000 0.732 95 E CB -1.647 28.045 29.700 -0.013 0.000 1.286 95 E HN 0.643 nan 8.360 nan 0.000 0.394 96 I N -4.574 115.974 120.570 -0.036 0.000 3.002 96 I HA 0.720 4.888 4.170 -0.003 0.000 0.310 96 I C -2.561 173.525 176.117 -0.052 0.000 1.087 96 I CA -3.148 58.101 61.300 -0.086 0.000 1.017 96 I CB 1.777 39.704 38.000 -0.121 0.000 1.226 96 I HN -0.329 nan 8.210 nan 0.000 0.443 97 P HA 0.157 nan 4.420 nan 0.000 0.271 97 P C -1.293 176.063 177.300 0.093 0.000 1.216 97 P CA 0.222 63.319 63.100 -0.005 0.000 0.776 97 P CB 0.234 31.919 31.700 -0.025 0.000 0.881 98 F N 4.250 124.197 119.950 -0.006 0.000 2.388 98 F HA 0.408 4.932 4.527 -0.005 0.000 0.358 98 F C -0.871 174.929 175.800 -0.001 0.000 1.122 98 F CA -0.755 57.243 58.000 -0.003 0.000 1.056 98 F CB 0.680 39.658 39.000 -0.036 0.000 1.155 98 F HN -0.020 nan 8.300 nan 0.000 0.461 99 V N 6.673 126.207 119.914 -0.633 0.000 2.617 99 V HA 0.387 4.505 4.120 -0.003 0.000 0.298 99 V C -0.444 175.238 176.094 -0.687 0.000 1.048 99 V CA -0.813 61.207 62.300 -0.467 0.000 0.964 99 V CB 1.553 33.237 31.823 -0.231 0.000 1.004 99 V HN 0.495 nan 8.190 nan 0.000 0.466 100 L N 4.439 125.455 121.223 -0.345 0.000 2.296 100 L HA 0.553 4.891 4.340 -0.003 0.000 0.286 100 L C -0.162 176.749 176.870 0.067 0.000 1.023 100 L CA 0.044 54.814 54.840 -0.117 0.000 0.812 100 L CB 1.289 43.298 42.059 -0.084 0.000 1.223 100 L HN 0.637 nan 8.230 nan 0.000 0.421 101 M N 4.852 124.574 119.600 0.204 0.000 2.061 101 M HA 0.529 5.007 4.480 -0.003 0.000 0.346 101 M C -0.852 175.524 176.300 0.127 0.000 1.112 101 M CA -0.059 55.300 55.300 0.098 0.000 1.021 101 M CB 0.232 32.839 32.600 0.010 0.000 1.530 101 M HN 0.616 nan 8.290 nan 0.000 0.437 102 R N 3.155 123.705 120.500 0.083 0.000 2.855 102 R HA 0.567 4.905 4.340 -0.003 0.000 0.266 102 R C -0.988 175.323 176.300 0.019 0.000 1.034 102 R CA -1.230 54.916 56.100 0.076 0.000 0.944 102 R CB 1.795 32.186 30.300 0.153 0.000 1.219 102 R HN 0.585 nan 8.270 nan 0.000 0.474 103 K N 0.373 120.781 120.400 0.012 0.000 2.276 103 K HA 0.126 4.444 4.320 -0.003 0.000 0.259 103 K C 1.098 177.707 176.600 0.015 0.000 1.001 103 K CA 0.285 56.573 56.287 0.001 0.000 0.927 103 K CB 0.804 33.304 32.500 0.001 0.000 0.969 103 K HN 0.712 nan 8.250 nan 0.000 0.490 104 A N 2.202 125.027 122.820 0.008 0.000 1.917 104 A HA -0.202 4.116 4.320 -0.003 0.000 0.219 104 A C 1.344 178.939 177.584 0.019 0.000 1.182 104 A CA 2.194 54.239 52.037 0.013 0.000 0.633 104 A CB -0.573 18.432 19.000 0.008 0.000 0.819 104 A HN 0.907 nan 8.150 nan 0.000 0.448 105 D N -1.561 118.850 120.400 0.018 0.000 2.358 105 D HA -0.022 4.616 4.640 -0.003 0.000 0.241 105 D C 1.006 177.324 176.300 0.030 0.000 1.094 105 D CA 0.577 54.589 54.000 0.021 0.000 0.907 105 D CB 0.063 40.873 40.800 0.017 0.000 0.893 105 D HN 0.289 nan 8.370 nan 0.000 0.528 106 K N -0.765 119.658 120.400 0.039 0.000 2.491 106 K HA 0.166 4.484 4.320 -0.003 0.000 0.211 106 K C -0.053 176.586 176.600 0.066 0.000 1.210 106 K CA -0.293 56.029 56.287 0.058 0.000 1.003 106 K CB 0.566 33.110 32.500 0.074 0.000 1.009 106 K HN 0.012 nan 8.250 nan 0.000 0.577 107 N N 0.911 119.643 118.700 0.052 0.000 2.405 107 N HA 0.408 5.147 4.740 -0.003 0.000 0.299 107 N C -1.045 174.486 175.510 0.035 0.000 1.075 107 N CA -0.188 52.891 53.050 0.048 0.000 0.884 107 N CB 1.762 40.275 38.487 0.044 0.000 1.194 107 N HN 0.037 nan 8.380 nan 0.000 0.491 108 A N 0.594 123.433 122.820 0.031 0.000 2.282 108 A HA 0.863 5.181 4.320 -0.003 0.000 0.319 108 A C 0.675 178.274 177.584 0.025 0.000 1.121 108 A CA 0.246 52.298 52.037 0.025 0.000 0.836 108 A CB 0.154 19.167 19.000 0.022 0.000 1.146 108 A HN 0.897 nan 8.150 nan 0.000 0.494 109 G N -0.989 107.824 108.800 0.021 0.000 2.725 109 G HA2 -0.049 3.909 3.960 -0.003 0.000 0.220 109 G HA3 -0.049 3.909 3.960 -0.003 0.000 0.220 109 G C -0.414 174.499 174.900 0.022 0.000 1.357 109 G CA -0.319 44.795 45.100 0.023 0.000 0.866 109 G HN 1.134 nan 8.290 nan 0.000 0.548 110 L N 0.341 121.579 121.223 0.025 0.000 2.367 110 L HA 0.494 4.832 4.340 -0.003 0.000 0.275 110 L C 0.767 177.679 176.870 0.071 0.000 1.129 110 L CA -0.245 54.600 54.840 0.010 0.000 0.839 110 L CB 0.384 42.408 42.059 -0.058 0.000 1.133 110 L HN 0.433 nan 8.230 nan 0.000 0.453 111 L N 4.421 125.677 121.223 0.056 0.000 2.319 111 L HA 0.611 4.949 4.340 -0.003 0.000 0.267 111 L C -0.435 176.492 176.870 0.095 0.000 1.011 111 L CA -0.764 54.121 54.840 0.075 0.000 0.818 111 L CB 2.260 44.342 42.059 0.039 0.000 1.316 111 L HN 0.441 nan 8.230 nan 0.000 0.432 112 I N 1.660 122.281 120.570 0.085 0.000 2.389 112 I HA 0.395 4.563 4.170 -0.003 0.000 0.288 112 I C -0.256 175.875 176.117 0.023 0.000 0.999 112 I CA -0.581 60.764 61.300 0.074 0.000 1.129 112 I CB 1.639 39.674 38.000 0.057 0.000 1.288 112 I HN 0.648 nan 8.210 nan 0.000 0.444 113 R N 4.194 124.704 120.500 0.017 0.000 2.540 113 R HA 0.641 4.979 4.340 -0.003 0.000 0.287 113 R C -0.129 176.162 176.300 -0.014 0.000 0.980 113 R CA -0.622 55.476 56.100 -0.004 0.000 0.966 113 R CB 1.467 31.767 30.300 -0.001 0.000 1.106 113 R HN 0.658 nan 8.270 nan 0.000 0.480 114 S N 1.196 116.873 115.700 -0.038 0.000 2.624 114 S HA 0.140 4.608 4.470 -0.003 0.000 0.263 114 S C -0.273 174.308 174.600 -0.031 0.000 1.287 114 S CA -0.774 57.396 58.200 -0.050 0.000 0.990 114 S CB 0.777 63.919 63.200 -0.097 0.000 0.950 114 S HN 0.777 nan 8.310 nan 0.000 0.561 115 E N 1.754 121.938 120.200 -0.027 0.000 2.795 115 E HA 0.305 4.653 4.350 -0.003 0.000 0.226 115 E C -2.515 174.080 176.600 -0.009 0.000 1.088 115 E CA -1.844 54.560 56.400 0.007 0.000 0.812 115 E CB 0.996 30.723 29.700 0.046 0.000 1.328 115 E HN 0.565 nan 8.360 nan 0.000 0.410 116 P HA -0.052 nan 4.420 nan 0.000 0.269 116 P C -0.455 176.888 177.300 0.071 0.000 1.215 116 P CA 0.121 63.172 63.100 -0.081 0.000 0.780 116 P CB 0.814 32.475 31.700 -0.065 0.000 0.898 117 Y N -0.261 120.046 120.300 0.012 0.000 2.330 117 Y HA 0.034 4.582 4.550 -0.003 0.000 0.341 117 Y C 1.765 177.673 175.900 0.013 0.000 1.278 117 Y CA -1.036 57.075 58.100 0.018 0.000 1.453 117 Y CB 0.465 38.938 38.460 0.022 0.000 1.342 117 Y HN 0.440 nan 8.280 nan 0.000 0.590 118 E N 1.737 122.048 120.200 0.186 0.000 2.383 118 E HA 0.144 4.492 4.350 -0.003 0.000 0.264 118 E C -1.072 175.590 176.600 0.103 0.000 1.050 118 E CA -0.944 55.519 56.400 0.104 0.000 0.896 118 E CB 0.585 30.323 29.700 0.063 0.000 0.982 118 E HN 0.450 nan 8.360 nan 0.000 0.424 119 K N 1.957 122.403 120.400 0.077 0.000 2.219 119 K HA 0.214 4.532 4.320 -0.003 0.000 0.258 119 K C -0.563 176.080 176.600 0.072 0.000 1.008 119 K CA -0.526 55.802 56.287 0.069 0.000 0.928 119 K CB 0.519 33.050 32.500 0.052 0.000 0.983 119 K HN 0.370 nan 8.250 nan 0.000 0.484 120 E N 0.774 121.017 120.200 0.072 0.000 2.191 120 E HA 0.118 4.466 4.350 -0.003 0.000 0.274 120 E C -1.236 175.442 176.600 0.129 0.000 0.948 120 E CA -0.931 55.525 56.400 0.092 0.000 0.802 120 E CB 0.493 30.238 29.700 0.074 0.000 1.137 120 E HN 0.401 nan 8.360 nan 0.000 0.397 121 Y N 3.384 123.689 120.300 0.008 0.000 3.161 121 Y HA -0.341 4.207 4.550 -0.003 0.000 0.370 121 Y C 0.341 176.247 175.900 0.010 0.000 1.199 121 Y CA 0.636 58.740 58.100 0.007 0.000 1.581 121 Y CB 0.140 38.603 38.460 0.005 0.000 1.076 121 Y HN 0.495 nan 8.280 nan 0.000 0.602 122 K N 2.553 122.730 120.400 -0.372 0.000 3.129 122 K HA -0.282 4.036 4.320 -0.003 0.000 0.273 122 K C 0.852 177.382 176.600 -0.117 0.000 1.123 122 K CA 1.233 57.320 56.287 -0.333 0.000 0.800 122 K CB -1.462 30.799 32.500 -0.398 0.000 1.238 122 K HN 0.911 nan 8.250 nan 0.000 0.492 123 E N 0.491 120.665 120.200 -0.042 0.000 1.941 123 E HA -0.063 4.285 4.350 -0.003 0.000 0.231 123 E C 0.379 176.979 176.600 0.001 0.000 0.874 123 E CA 2.291 58.694 56.400 0.005 0.000 0.937 123 E CB -0.115 29.603 29.700 0.030 0.000 0.809 123 E HN 0.837 nan 8.360 nan 0.000 0.586 124 A N -1.337 121.486 122.820 0.006 0.000 2.434 124 A HA 0.340 4.658 4.320 -0.003 0.000 0.680 124 A C -0.040 177.552 177.584 0.013 0.000 0.170 124 A CA -0.290 51.752 52.037 0.008 0.000 0.090 124 A CB -1.665 17.340 19.000 0.008 0.000 3.936 124 A HN 1.050 nan 8.150 nan 0.000 0.544 125 A N 4.683 127.512 122.820 0.014 0.000 2.583 125 A HA 0.469 4.787 4.320 -0.003 0.000 0.249 125 A C -0.573 177.015 177.584 0.007 0.000 1.035 125 A CA 0.717 52.763 52.037 0.014 0.000 0.777 125 A CB -0.493 18.515 19.000 0.013 0.000 0.942 125 A HN 1.175 nan 8.150 nan 0.000 0.516 126 P HA 0.251 nan 4.420 nan 0.000 0.275 126 P C -0.629 176.659 177.300 -0.020 0.000 1.228 126 P CA -0.188 62.906 63.100 -0.010 0.000 0.786 126 P CB 0.788 32.483 31.700 -0.007 0.000 0.927 127 E N 0.604 120.781 120.200 -0.039 0.000 2.249 127 E HA 0.333 4.681 4.350 -0.003 0.000 0.280 127 E C -0.518 176.046 176.600 -0.061 0.000 1.016 127 E CA -1.044 55.330 56.400 -0.044 0.000 0.830 127 E CB 1.328 30.997 29.700 -0.052 0.000 1.081 127 E HN 0.140 nan 8.360 nan 0.000 0.395 128 V N 4.991 124.878 119.914 -0.045 0.000 2.432 128 V HA 0.165 4.283 4.120 -0.003 0.000 0.271 128 V C 0.076 176.134 176.094 -0.059 0.000 1.046 128 V CA -0.132 62.140 62.300 -0.048 0.000 0.945 128 V CB 0.490 32.298 31.823 -0.025 0.000 0.992 128 V HN 0.651 nan 8.190 nan 0.000 0.471 129 M N 4.330 123.879 119.600 -0.086 0.000 2.644 129 M HA 0.631 5.109 4.480 -0.003 0.000 0.316 129 M C 0.028 176.285 176.300 -0.073 0.000 1.200 129 M CA -0.332 54.911 55.300 -0.096 0.000 0.944 129 M CB 2.125 34.622 32.600 -0.172 0.000 1.691 129 M HN 0.779 nan 8.290 nan 0.000 0.471 130 T N -0.392 114.132 114.554 -0.051 0.000 2.865 130 T HA 0.942 5.290 4.350 -0.003 0.000 0.294 130 T C -0.630 174.056 174.700 -0.024 0.000 1.119 130 T CA -0.825 61.257 62.100 -0.029 0.000 1.007 130 T CB 2.204 71.070 68.868 -0.003 0.000 1.225 130 T HN 0.741 nan 8.240 nan 0.000 0.515 131 I N -2.099 118.459 120.570 -0.019 0.000 2.894 131 I HA 0.650 4.818 4.170 -0.003 0.000 0.302 131 I C -0.418 175.698 176.117 -0.003 0.000 1.188 131 I CA -1.536 59.749 61.300 -0.025 0.000 1.014 131 I CB 2.336 40.299 38.000 -0.061 0.000 1.242 131 I HN 0.775 nan 8.210 nan 0.000 0.430 132 R N 2.747 123.247 120.500 0.001 0.000 2.537 132 R HA 0.132 4.470 4.340 -0.003 0.000 0.280 132 R C -1.064 175.267 176.300 0.052 0.000 1.058 132 R CA -0.272 55.850 56.100 0.038 0.000 1.057 132 R CB 0.479 30.797 30.300 0.029 0.000 0.973 132 R HN 0.748 nan 8.270 nan 0.000 0.438 133 Y N 3.595 123.879 120.300 -0.027 0.000 2.729 133 Y HA 0.068 4.617 4.550 -0.002 0.000 0.331 133 Y C 1.161 177.045 175.900 -0.028 0.000 1.208 133 Y CA 1.904 59.988 58.100 -0.027 0.000 1.521 133 Y CB 0.455 38.904 38.460 -0.019 0.000 1.233 133 Y HN 0.956 nan 8.280 nan 0.000 0.539 134 G N 2.627 111.238 108.800 -0.314 0.000 2.175 134 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.244 134 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.244 134 G C 1.140 175.977 174.900 -0.105 0.000 0.982 134 G CA 0.722 45.710 45.100 -0.187 0.000 0.641 134 G HN 1.077 nan 8.290 nan 0.000 0.527 135 S N -0.805 114.832 115.700 -0.105 0.000 2.423 135 S HA 0.328 4.796 4.470 -0.003 0.000 0.231 135 S C 0.866 175.359 174.600 -0.178 0.000 1.014 135 S CA 1.248 59.395 58.200 -0.088 0.000 0.965 135 S CB 0.237 63.386 63.200 -0.085 0.000 0.785 135 S HN 0.691 nan 8.310 nan 0.000 0.495 136 I N 0.971 121.377 120.570 -0.274 0.000 2.499 136 I HA 0.643 4.811 4.170 -0.003 0.000 0.288 136 I C 0.509 176.461 176.117 -0.275 0.000 1.048 136 I CA -0.562 60.471 61.300 -0.445 0.000 1.062 136 I CB 2.092 39.818 38.000 -0.457 0.000 1.238 136 I HN 0.205 nan 8.210 nan 0.000 0.426 137 G N 3.713 112.395 108.800 -0.197 0.000 2.820 137 G HA2 0.420 4.378 3.960 -0.003 0.000 0.291 137 G HA3 0.420 4.378 3.960 -0.003 0.000 0.291 137 G C -0.944 173.901 174.900 -0.091 0.000 1.323 137 G CA -0.781 44.245 45.100 -0.122 0.000 1.055 137 G HN 0.550 nan 8.290 nan 0.000 0.520 138 K N -0.522 119.839 120.400 -0.065 0.000 2.451 138 K HA 0.381 4.700 4.320 -0.003 0.000 0.280 138 K C 1.172 177.759 176.600 -0.022 0.000 1.020 138 K CA 1.081 57.342 56.287 -0.043 0.000 1.008 138 K CB 0.081 32.562 32.500 -0.031 0.000 0.917 138 K HN 1.258 nan 8.250 nan 0.000 0.478 139 G N 2.242 111.032 108.800 -0.017 0.000 2.195 139 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.246 139 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.246 139 G C -0.154 174.753 174.900 0.012 0.000 0.984 139 G CA 0.216 45.315 45.100 -0.002 0.000 0.633 139 G HN 0.625 nan 8.290 nan 0.000 0.525 140 S N 0.636 116.341 115.700 0.008 0.000 2.564 140 S HA 0.543 5.011 4.470 -0.003 0.000 0.278 140 S C 0.548 175.163 174.600 0.025 0.000 1.333 140 S CA -0.100 58.133 58.200 0.054 0.000 1.048 140 S CB 0.961 64.136 63.200 -0.041 0.000 0.900 140 S HN 0.464 nan 8.310 nan 0.000 0.505 141 R N 1.994 122.529 120.500 0.057 0.000 2.272 141 R HA 0.421 4.760 4.340 -0.003 0.000 0.323 141 R C -1.300 175.005 176.300 0.008 0.000 1.002 141 R CA -0.435 55.671 56.100 0.011 0.000 0.900 141 R CB 1.017 31.317 30.300 -0.000 0.000 1.151 141 R HN 0.340 nan 8.270 nan 0.000 0.507 142 V N 3.774 123.671 119.914 -0.027 0.000 2.427 142 V HA 0.301 4.419 4.120 -0.003 0.000 0.286 142 V C 0.238 176.278 176.094 -0.090 0.000 1.034 142 V CA -0.871 61.402 62.300 -0.045 0.000 0.893 142 V CB 1.923 33.705 31.823 -0.069 0.000 0.982 142 V HN 0.379 nan 8.190 nan 0.000 0.452 143 V N 6.138 125.973 119.914 -0.132 0.000 2.370 143 V HA 0.372 4.491 4.120 -0.003 0.000 0.279 143 V C -0.186 175.844 176.094 -0.108 0.000 1.029 143 V CA -0.483 61.709 62.300 -0.180 0.000 0.870 143 V CB 1.337 32.924 31.823 -0.393 0.000 0.984 143 V HN 0.562 nan 8.190 nan 0.000 0.451 144 L N 6.226 127.389 121.223 -0.098 0.000 2.312 144 L HA 0.589 4.928 4.340 -0.003 0.000 0.281 144 L C -0.247 176.494 176.870 -0.216 0.000 1.070 144 L CA 0.308 55.085 54.840 -0.105 0.000 0.805 144 L CB 1.238 43.279 42.059 -0.029 0.000 1.174 144 L HN 0.555 nan 8.230 nan 0.000 0.434 145 I N 2.000 122.374 120.570 -0.326 0.000 2.769 145 I HA 0.576 4.744 4.170 -0.003 0.000 0.298 145 I C -1.616 174.224 176.117 -0.461 0.000 1.128 145 I CA -0.192 60.949 61.300 -0.264 0.000 1.031 145 I CB 2.094 40.107 38.000 0.022 0.000 1.235 145 I HN 0.603 nan 8.210 nan 0.000 0.423 146 D N 3.377 123.603 120.400 -0.290 0.000 2.671 146 D HA 0.153 4.792 4.640 -0.003 0.000 0.273 146 D C -0.278 176.016 176.300 -0.010 0.000 1.264 146 D CA -0.226 53.681 54.000 -0.154 0.000 0.788 146 D CB 1.675 42.308 40.800 -0.277 0.000 1.324 146 D HN 0.612 nan 8.370 nan 0.000 0.424 147 D N -0.124 120.337 120.400 0.102 0.000 2.103 147 D HA -0.033 4.605 4.640 -0.003 0.000 0.199 147 D C 0.397 176.718 176.300 0.035 0.000 0.978 147 D CA 1.023 55.071 54.000 0.080 0.000 0.829 147 D CB 0.085 41.044 40.800 0.265 0.000 0.981 147 D HN 0.091 nan 8.370 nan 0.000 0.464 148 V N 0.838 120.777 119.914 0.041 0.000 2.656 148 V HA 0.315 4.433 4.120 -0.003 0.000 0.307 148 V C -0.775 175.332 176.094 0.022 0.000 1.051 148 V CA -1.090 61.216 62.300 0.009 0.000 0.893 148 V CB 2.210 34.012 31.823 -0.034 0.000 0.999 148 V HN 0.145 nan 8.190 nan 0.000 0.426 149 L N 4.775 126.007 121.223 0.014 0.000 2.272 149 L HA 0.780 5.118 4.340 -0.003 0.000 0.284 149 L C 0.455 177.319 176.870 -0.010 0.000 1.045 149 L CA 0.547 55.405 54.840 0.031 0.000 0.842 149 L CB 0.553 42.639 42.059 0.046 0.000 1.224 149 L HN 0.790 nan 8.230 nan 0.000 0.430 150 A N 2.804 125.620 122.820 -0.006 0.000 2.930 150 A HA 0.207 4.525 4.320 -0.003 0.000 0.213 150 A C 1.586 179.151 177.584 -0.033 0.000 2.276 150 A CA 0.824 52.847 52.037 -0.023 0.000 1.182 150 A CB -0.577 18.411 19.000 -0.019 0.000 1.301 150 A HN 0.675 nan 8.150 nan 0.000 0.481 151 T N -3.508 111.033 114.554 -0.023 0.000 3.043 151 T HA 0.369 4.717 4.350 -0.003 0.000 0.263 151 T C 1.406 176.081 174.700 -0.042 0.000 1.094 151 T CA 1.391 63.469 62.100 -0.036 0.000 1.127 151 T CB 0.011 68.866 68.868 -0.022 0.000 0.905 151 T HN 2.119 nan 8.240 nan 0.000 0.490 152 G N 0.304 109.096 108.800 -0.014 0.000 2.141 152 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.242 152 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.242 152 G C 1.061 175.951 174.900 -0.016 0.000 0.982 152 G CA 0.116 45.219 45.100 0.004 0.000 0.662 152 G HN 0.889 nan 8.290 nan 0.000 0.527 153 G N 0.473 109.252 108.800 -0.035 0.000 2.446 153 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.217 153 G HA3 -0.048 3.910 3.960 -0.003 0.000 0.217 153 G C 1.918 176.745 174.900 -0.122 0.000 1.168 153 G CA 2.467 47.519 45.100 -0.080 0.000 0.771 153 G HN 1.375 nan 8.290 nan 0.000 0.551 154 T N -0.367 114.123 114.554 -0.107 0.000 2.951 154 T HA 0.268 4.616 4.350 -0.003 0.000 0.268 154 T C 2.564 177.070 174.700 -0.324 0.000 1.073 154 T CA 1.439 63.374 62.100 -0.275 0.000 1.134 154 T CB -0.240 68.441 68.868 -0.312 0.000 0.884 154 T HN 0.343 nan 8.240 nan 0.000 0.479 155 A N 1.656 124.498 122.820 0.037 0.000 1.902 155 A HA 0.105 4.423 4.320 -0.003 0.000 0.217 155 A C 2.275 179.838 177.584 -0.034 0.000 1.181 155 A CA 1.432 53.591 52.037 0.203 0.000 0.623 155 A CB -0.880 18.299 19.000 0.299 0.000 0.818 155 A HN 0.446 nan 8.150 nan 0.000 0.443 156 L N -0.247 120.900 121.223 -0.128 0.000 2.093 156 L HA -0.069 4.269 4.340 -0.003 0.000 0.208 156 L C 2.457 179.164 176.870 -0.272 0.000 1.085 156 L CA 2.378 57.063 54.840 -0.259 0.000 0.755 156 L CB -0.574 41.304 42.059 -0.301 0.000 0.904 156 L HN 0.269 nan 8.230 nan 0.000 0.435 157 S N -0.290 115.256 115.700 -0.257 0.000 2.368 157 S HA -0.093 4.375 4.470 -0.003 0.000 0.225 157 S C 1.879 176.339 174.600 -0.234 0.000 1.030 157 S CA 1.046 59.097 58.200 -0.247 0.000 0.999 157 S CB -0.843 62.188 63.200 -0.281 0.000 0.844 157 S HN 0.705 nan 8.310 nan 0.000 0.459 158 G N 1.855 110.495 108.800 -0.266 0.000 2.421 158 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.216 158 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.216 158 G C 1.329 176.168 174.900 -0.102 0.000 1.171 158 G CA 0.668 45.684 45.100 -0.140 0.000 0.775 158 G HN 0.436 nan 8.290 nan 0.000 0.543 159 L N -0.088 121.042 121.223 -0.156 0.000 2.012 159 L HA -0.179 4.159 4.340 -0.003 0.000 0.210 159 L C 3.169 179.962 176.870 -0.128 0.000 1.073 159 L CA 1.513 56.230 54.840 -0.205 0.000 0.748 159 L CB -0.677 41.092 42.059 -0.483 0.000 0.891 159 L HN 0.293 nan 8.230 nan 0.000 0.431 160 Q N -0.005 119.714 119.800 -0.135 0.000 2.050 160 Q HA -0.196 4.142 4.340 -0.003 0.000 0.202 160 Q C 2.394 178.377 176.000 -0.028 0.000 0.980 160 Q CA 1.386 57.172 55.803 -0.029 0.000 0.840 160 Q CB -0.218 28.494 28.738 -0.043 0.000 0.898 160 Q HN 0.508 nan 8.270 nan 0.000 0.424 161 L N -0.167 121.017 121.223 -0.066 0.000 2.083 161 L HA -0.168 4.170 4.340 -0.003 0.000 0.209 161 L C 2.334 179.162 176.870 -0.071 0.000 1.083 161 L CA 0.682 55.483 54.840 -0.066 0.000 0.752 161 L CB -0.391 41.617 42.059 -0.085 0.000 0.899 161 L HN 0.094 nan 8.230 nan 0.000 0.433 162 V N -0.104 119.769 119.914 -0.068 0.000 2.358 162 V HA -0.269 3.849 4.120 -0.003 0.000 0.246 162 V C 2.476 178.542 176.094 -0.048 0.000 1.047 162 V CA 1.932 64.188 62.300 -0.073 0.000 1.035 162 V CB -0.414 31.370 31.823 -0.064 0.000 0.658 162 V HN 0.518 nan 8.190 nan 0.000 0.452 163 E N 0.668 120.863 120.200 -0.008 0.000 2.051 163 E HA -0.233 4.115 4.350 -0.003 0.000 0.192 163 E C 2.199 178.800 176.600 0.002 0.000 0.991 163 E CA 1.465 57.880 56.400 0.026 0.000 0.799 163 E CB -0.264 29.497 29.700 0.101 0.000 0.748 163 E HN 0.537 nan 8.360 nan 0.000 0.449 164 A N 0.415 123.231 122.820 -0.006 0.000 1.972 164 A HA -0.114 4.204 4.320 -0.003 0.000 0.219 164 A C 2.241 179.792 177.584 -0.056 0.000 1.169 164 A CA 1.623 53.650 52.037 -0.016 0.000 0.635 164 A CB -0.340 18.654 19.000 -0.010 0.000 0.810 164 A HN 0.265 nan 8.150 nan 0.000 0.446 165 S N -0.804 114.841 115.700 -0.090 0.000 2.607 165 S HA 0.085 4.554 4.470 -0.003 0.000 0.224 165 S C 0.433 174.964 174.600 -0.115 0.000 0.969 165 S CA 0.687 58.799 58.200 -0.146 0.000 0.927 165 S CB -0.187 62.907 63.200 -0.177 0.000 0.772 165 S HN 0.634 nan 8.310 nan 0.000 0.533 166 D N 0.217 120.575 120.400 -0.069 0.000 2.907 166 D HA -0.149 4.489 4.640 -0.003 0.000 0.226 166 D C -0.126 176.145 176.300 -0.049 0.000 1.141 166 D CA 0.853 54.825 54.000 -0.047 0.000 0.779 166 D CB -1.327 39.444 40.800 -0.047 0.000 1.095 166 D HN 0.497 nan 8.370 nan 0.000 0.430 167 A N -1.118 121.669 122.820 -0.055 0.000 2.387 167 A HA 0.852 5.170 4.320 -0.003 0.000 0.298 167 A C -0.026 177.538 177.584 -0.032 0.000 1.165 167 A CA -0.044 51.961 52.037 -0.054 0.000 0.814 167 A CB 1.946 20.889 19.000 -0.095 0.000 1.357 167 A HN 0.776 nan 8.150 nan 0.000 0.443 168 V N -1.685 118.214 119.914 -0.026 0.000 2.715 168 V HA 0.776 4.894 4.120 -0.003 0.000 0.310 168 V C -0.400 175.678 176.094 -0.026 0.000 1.054 168 V CA -0.796 61.496 62.300 -0.013 0.000 0.928 168 V CB 1.277 33.099 31.823 -0.003 0.000 1.007 168 V HN 0.648 nan 8.190 nan 0.000 0.437 169 V N 4.483 124.383 119.914 -0.024 0.000 2.432 169 V HA 0.179 4.297 4.120 -0.003 0.000 0.271 169 V C 1.225 177.289 176.094 -0.050 0.000 1.046 169 V CA 0.152 62.422 62.300 -0.049 0.000 0.945 169 V CB 1.121 32.904 31.823 -0.068 0.000 0.992 169 V HN 0.866 nan 8.190 nan 0.000 0.471 170 V N 4.083 123.960 119.914 -0.062 0.000 2.323 170 V HA -0.009 4.109 4.120 -0.003 0.000 0.244 170 V C 0.753 176.810 176.094 -0.062 0.000 1.041 170 V CA 1.860 64.128 62.300 -0.052 0.000 1.025 170 V CB -0.489 31.295 31.823 -0.066 0.000 0.656 170 V HN 1.113 nan 8.190 nan 0.000 0.451 171 E N -1.450 118.693 120.200 -0.096 0.000 2.381 171 E HA 0.298 4.646 4.350 -0.003 0.000 0.281 171 E C -1.027 175.467 176.600 -0.178 0.000 1.151 171 E CA -0.829 55.489 56.400 -0.137 0.000 0.904 171 E CB 1.017 30.666 29.700 -0.084 0.000 1.234 171 E HN 0.055 nan 8.360 nan 0.000 0.427 172 M N 2.681 122.107 119.600 -0.290 0.000 2.088 172 M HA 0.404 4.882 4.480 -0.003 0.000 0.346 172 M C -1.844 174.398 176.300 -0.097 0.000 1.111 172 M CA -0.761 54.390 55.300 -0.249 0.000 1.017 172 M CB 1.389 33.710 32.600 -0.464 0.000 1.568 172 M HN 0.465 nan 8.290 nan 0.000 0.445 173 V N 5.871 125.748 119.914 -0.062 0.000 2.513 173 V HA 0.960 5.078 4.120 -0.003 0.000 0.299 173 V C -0.953 175.126 176.094 -0.025 0.000 1.035 173 V CA 0.080 62.379 62.300 -0.001 0.000 0.889 173 V CB 1.910 33.770 31.823 0.062 0.000 0.988 173 V HN 1.051 nan 8.190 nan 0.000 0.440 174 S N 6.539 122.244 115.700 0.009 0.000 2.569 174 S HA 0.555 5.023 4.470 -0.003 0.000 0.280 174 S C 0.459 175.037 174.600 -0.037 0.000 1.111 174 S CA -0.889 57.297 58.200 -0.024 0.000 0.887 174 S CB 1.657 64.866 63.200 0.015 0.000 1.095 174 S HN 0.516 nan 8.310 nan 0.000 0.476 175 I N 0.447 120.952 120.570 -0.108 0.000 2.286 175 I HA 0.167 4.335 4.170 -0.003 0.000 0.245 175 I C 0.712 176.839 176.117 0.016 0.000 1.104 175 I CA 1.239 62.472 61.300 -0.112 0.000 1.397 175 I CB -0.906 36.953 38.000 -0.235 0.000 1.072 175 I HN 0.620 nan 8.210 nan 0.000 0.417 176 L N 0.068 121.305 121.223 0.024 0.000 2.381 176 L HA 0.447 4.786 4.340 -0.003 0.000 0.268 176 L C -0.193 176.657 176.870 -0.034 0.000 0.997 176 L CA -0.198 54.628 54.840 -0.024 0.000 0.818 176 L CB 1.922 43.903 42.059 -0.130 0.000 1.310 176 L HN 0.143 nan 8.230 nan 0.000 0.416 177 S N 4.135 119.809 115.700 -0.042 0.000 2.542 177 S HA 0.717 5.185 4.470 -0.003 0.000 0.293 177 S C -0.742 173.824 174.600 -0.057 0.000 1.089 177 S CA -0.793 57.388 58.200 -0.033 0.000 0.961 177 S CB 1.800 64.998 63.200 -0.004 0.000 1.062 177 S HN 0.423 nan 8.310 nan 0.000 0.483 178 I N 2.889 123.429 120.570 -0.049 0.000 2.620 178 I HA 0.301 4.469 4.170 -0.003 0.000 0.280 178 I C -1.697 174.417 176.117 -0.005 0.000 1.143 178 I CA -2.490 58.791 61.300 -0.032 0.000 1.163 178 I CB 0.038 38.024 38.000 -0.024 0.000 1.461 178 I HN 0.508 nan 8.210 nan 0.000 0.530 179 P HA -0.264 nan 4.420 nan 0.000 0.218 179 P C 1.671 178.984 177.300 0.022 0.000 1.146 179 P CA 1.439 64.532 63.100 -0.011 0.000 0.820 179 P CB 0.130 31.827 31.700 -0.004 0.000 0.778 180 F N 0.984 120.886 119.950 -0.079 0.000 2.171 180 F HA -0.102 4.423 4.527 -0.003 0.000 0.300 180 F C 2.002 177.763 175.800 -0.066 0.000 1.090 180 F CA 1.224 59.182 58.000 -0.070 0.000 1.293 180 F CB -0.860 38.096 39.000 -0.074 0.000 1.013 180 F HN -0.261 nan 8.300 nan 0.000 0.486 181 L N 0.423 121.567 121.223 -0.132 0.000 2.610 181 L HA -0.041 4.297 4.340 -0.003 0.000 0.232 181 L C 0.843 177.587 176.870 -0.209 0.000 1.149 181 L CA 0.418 55.128 54.840 -0.216 0.000 0.872 181 L CB -0.789 41.223 42.059 -0.078 0.000 0.992 181 L HN 0.055 nan 8.230 nan 0.000 0.447 182 K N -0.239 120.045 120.400 -0.193 0.000 3.078 182 K HA -0.294 4.024 4.320 -0.003 0.000 0.261 182 K C 1.349 177.834 176.600 -0.192 0.000 0.947 182 K CA 0.247 56.426 56.287 -0.179 0.000 0.702 182 K CB -1.223 31.174 32.500 -0.173 0.000 1.318 182 K HN 0.447 nan 8.250 nan 0.000 0.473 183 A N 0.635 123.326 122.820 -0.215 0.000 1.877 183 A HA -0.109 4.209 4.320 -0.003 0.000 0.216 183 A C 2.412 179.728 177.584 -0.447 0.000 1.186 183 A CA 1.890 53.775 52.037 -0.254 0.000 0.620 183 A CB -0.497 18.374 19.000 -0.215 0.000 0.822 183 A HN 0.610 nan 8.150 nan 0.000 0.443 184 A N -0.473 121.941 122.820 -0.677 0.000 1.877 184 A HA -0.157 4.161 4.320 -0.003 0.000 0.216 184 A C 1.915 179.146 177.584 -0.589 0.000 1.186 184 A CA 2.059 53.432 52.037 -1.107 0.000 0.620 184 A CB -0.547 17.871 19.000 -0.970 0.000 0.822 184 A HN 0.512 nan 8.150 nan 0.000 0.443 185 E N 0.054 120.093 120.200 -0.268 0.000 2.051 185 E HA -0.156 4.192 4.350 -0.003 0.000 0.192 185 E C 2.072 178.648 176.600 -0.039 0.000 0.991 185 E CA 1.688 58.042 56.400 -0.076 0.000 0.799 185 E CB -0.148 29.512 29.700 -0.067 0.000 0.748 185 E HN 0.648 nan 8.360 nan 0.000 0.449 186 K N -0.022 120.328 120.400 -0.083 0.000 2.057 186 K HA -0.060 4.259 4.320 -0.003 0.000 0.206 186 K C 2.152 178.779 176.600 0.046 0.000 1.050 186 K CA 1.118 57.397 56.287 -0.014 0.000 0.935 186 K CB -0.141 32.343 32.500 -0.027 0.000 0.715 186 K HN 0.138 nan 8.250 nan 0.000 0.439 187 I N 0.343 120.900 120.570 -0.022 0.000 2.315 187 I HA -0.251 3.917 4.170 -0.003 0.000 0.248 187 I C 1.847 178.104 176.117 0.233 0.000 1.117 187 I CA 1.358 62.709 61.300 0.086 0.000 1.404 187 I CB -0.296 37.718 38.000 0.023 0.000 1.071 187 I HN 0.285 nan 8.210 nan 0.000 0.419 188 H N -0.512 118.656 119.070 0.163 0.000 2.524 188 H HA -0.073 4.481 4.556 -0.004 0.000 0.282 188 H C 2.234 177.634 175.328 0.121 0.000 1.016 188 H CA 1.098 57.248 56.048 0.170 0.000 1.270 188 H CB 0.290 30.120 29.762 0.114 0.000 1.394 188 H HN 0.364 nan 8.280 nan 0.000 0.568 189 S N -0.870 114.958 115.700 0.213 0.000 2.539 189 S HA -0.010 4.458 4.470 -0.003 0.000 0.226 189 S C 1.098 175.767 174.600 0.115 0.000 1.054 189 S CA -0.275 58.003 58.200 0.130 0.000 0.910 189 S CB 0.235 63.485 63.200 0.083 0.000 0.818 189 S HN 0.112 nan 8.310 nan 0.000 0.490 190 T N 2.743 117.395 114.554 0.163 0.000 2.946 190 T HA 0.346 4.694 4.350 -0.003 0.000 0.312 190 T C 0.702 175.478 174.700 0.126 0.000 1.066 190 T CA 0.901 63.103 62.100 0.170 0.000 1.138 190 T CB -0.290 68.780 68.868 0.337 0.000 1.014 190 T HN 1.574 nan 8.240 nan 0.000 0.544 191 A N 5.056 127.902 122.820 0.044 0.000 2.519 191 A HA -0.187 4.131 4.320 -0.003 0.000 0.297 191 A C 0.895 178.467 177.584 -0.020 0.000 1.472 191 A CA 0.953 52.989 52.037 -0.002 0.000 0.739 191 A CB -2.278 16.737 19.000 0.024 0.000 1.096 191 A HN 1.171 nan 8.150 nan 0.000 0.414 192 N N -1.269 117.425 118.700 -0.010 0.000 2.725 192 N HA -0.221 4.517 4.740 -0.003 0.000 0.251 192 N C 0.407 175.911 175.510 -0.009 0.000 1.031 192 N CA 1.404 54.447 53.050 -0.012 0.000 0.720 192 N CB -1.410 37.063 38.487 -0.024 0.000 0.930 192 N HN 1.661 nan 8.380 nan 0.000 0.543 193 S N -2.412 113.300 115.700 0.020 0.000 3.641 193 S HA -0.292 4.176 4.470 -0.003 0.000 0.346 193 S C 1.396 175.993 174.600 -0.006 0.000 1.074 193 S CA 1.335 59.559 58.200 0.041 0.000 1.026 193 S CB -0.919 62.300 63.200 0.032 0.000 0.908 193 S HN 0.787 nan 8.310 nan 0.000 0.479 194 R N 0.022 120.458 120.500 -0.106 0.000 2.189 194 R HA -0.028 4.310 4.340 -0.003 0.000 0.223 194 R C 1.076 177.192 176.300 -0.307 0.000 1.092 194 R CA 1.574 57.512 56.100 -0.271 0.000 0.989 194 R CB -0.378 29.646 30.300 -0.461 0.000 0.876 194 R HN 0.622 nan 8.270 nan 0.000 0.457 195 Y N 0.709 121.090 120.300 0.136 0.000 2.607 195 Y HA 0.272 4.820 4.550 -0.004 0.000 0.266 195 Y C 1.772 177.841 175.900 0.283 0.000 1.178 195 Y CA -0.700 57.508 58.100 0.180 0.000 1.226 195 Y CB 0.586 39.160 38.460 0.191 0.000 1.144 195 Y HN -0.010 nan 8.280 nan 0.000 0.528 196 K N 0.784 121.344 120.400 0.266 0.000 2.160 196 K HA -0.206 4.112 4.320 -0.003 0.000 0.206 196 K C 0.512 177.124 176.600 0.020 0.000 1.047 196 K CA 1.954 58.312 56.287 0.118 0.000 0.930 196 K CB 0.030 32.546 32.500 0.027 0.000 0.720 196 K HN 0.319 nan 8.250 nan 0.000 0.450 197 D N 0.642 121.106 120.400 0.108 0.000 2.340 197 D HA 0.004 4.642 4.640 -0.003 0.000 0.220 197 D C 0.170 176.555 176.300 0.142 0.000 1.039 197 D CA 0.194 54.246 54.000 0.087 0.000 0.866 197 D CB 0.231 41.070 40.800 0.065 0.000 0.913 197 D HN 0.132 nan 8.370 nan 0.000 0.523 198 I N 1.898 122.620 120.570 0.253 0.000 2.452 198 I HA 0.018 4.186 4.170 -0.003 0.000 0.287 198 I C 0.871 177.123 176.117 0.225 0.000 1.079 198 I CA -0.235 61.164 61.300 0.165 0.000 1.387 198 I CB 0.382 38.431 38.000 0.082 0.000 1.404 198 I HN -0.254 nan 8.210 nan 0.000 0.522 199 K N 6.597 127.036 120.400 0.065 0.000 2.249 199 K HA 0.358 4.676 4.320 -0.003 0.000 0.280 199 K C -1.417 175.154 176.600 -0.047 0.000 1.033 199 K CA -0.242 56.140 56.287 0.160 0.000 0.946 199 K CB 0.653 33.218 32.500 0.108 0.000 1.005 199 K HN 0.231 nan 8.250 nan 0.000 0.469 200 F N 5.398 125.478 119.950 0.217 0.000 2.467 200 F HA 0.400 4.926 4.527 -0.002 0.000 0.336 200 F C 0.055 175.939 175.800 0.140 0.000 1.123 200 F CA -0.882 57.189 58.000 0.118 0.000 0.964 200 F CB 1.305 40.346 39.000 0.067 0.000 1.136 200 F HN 0.370 nan 8.300 nan 0.000 0.447 201 I N 0.022 120.697 120.570 0.175 0.000 2.545 201 I HA 0.814 4.982 4.170 -0.003 0.000 0.292 201 I C -0.720 175.482 176.117 0.141 0.000 1.040 201 I CA -0.489 60.847 61.300 0.059 0.000 1.068 201 I CB 2.171 39.917 38.000 -0.424 0.000 1.251 201 I HN 0.419 nan 8.210 nan 0.000 0.424 202 S N 4.263 120.115 115.700 0.253 0.000 2.548 202 S HA 0.628 5.096 4.470 -0.003 0.000 0.286 202 S C 0.341 175.096 174.600 0.259 0.000 1.098 202 S CA -0.801 57.520 58.200 0.200 0.000 0.930 202 S CB 1.857 65.140 63.200 0.137 0.000 1.070 202 S HN 0.781 nan 8.310 nan 0.000 0.480 203 L N 2.385 123.674 121.223 0.110 0.000 2.477 203 L HA 0.476 4.814 4.340 -0.003 0.000 0.220 203 L C -0.196 176.640 176.870 -0.057 0.000 1.106 203 L CA 0.323 55.149 54.840 -0.023 0.000 0.851 203 L CB 0.114 42.105 42.059 -0.114 0.000 0.994 203 L HN 0.442 nan 8.230 nan 0.000 0.462 204 L N -1.547 119.674 121.223 -0.003 0.000 2.591 204 L HA 0.381 4.720 4.340 -0.003 0.000 0.257 204 L C -0.694 176.161 176.870 -0.024 0.000 0.935 204 L CA -0.120 54.713 54.840 -0.011 0.000 0.873 204 L CB 2.234 44.304 42.059 0.019 0.000 1.397 204 L HN -0.197 nan 8.230 nan 0.000 0.414 205 S N 1.223 116.902 115.700 -0.034 0.000 2.541 205 S HA 0.301 4.769 4.470 -0.003 0.000 0.283 205 S C 0.714 175.258 174.600 -0.094 0.000 1.196 205 S CA 0.022 58.192 58.200 -0.050 0.000 1.062 205 S CB 0.864 64.045 63.200 -0.031 0.000 1.009 205 S HN 0.808 nan 8.310 nan 0.000 0.502 206 D N 2.770 123.095 120.400 -0.126 0.000 2.310 206 D HA -0.175 4.463 4.640 -0.003 0.000 0.212 206 D C 0.987 177.197 176.300 -0.151 0.000 0.965 206 D CA 1.000 54.892 54.000 -0.179 0.000 0.879 206 D CB -0.340 40.334 40.800 -0.209 0.000 0.921 206 D HN 0.715 nan 8.370 nan 0.000 0.510 207 D N 0.373 120.709 120.400 -0.107 0.000 2.310 207 D HA -0.043 4.596 4.640 -0.003 0.000 0.212 207 D C 1.926 178.185 176.300 -0.069 0.000 0.965 207 D CA 1.317 55.262 54.000 -0.092 0.000 0.879 207 D CB -0.086 40.676 40.800 -0.063 0.000 0.921 207 D HN 0.252 nan 8.370 nan 0.000 0.510 208 A N -0.302 122.482 122.820 -0.059 0.000 2.169 208 A HA 0.162 4.480 4.320 -0.003 0.000 0.212 208 A C 0.866 178.443 177.584 -0.012 0.000 1.153 208 A CA 0.029 52.048 52.037 -0.030 0.000 0.756 208 A CB -0.228 18.759 19.000 -0.021 0.000 0.813 208 A HN 0.260 nan 8.150 nan 0.000 0.471 209 L N 1.671 122.873 121.223 -0.035 0.000 2.290 209 L HA 0.308 4.646 4.340 -0.003 0.000 0.284 209 L C 0.896 177.805 176.870 0.064 0.000 1.078 209 L CA -0.351 54.507 54.840 0.031 0.000 0.815 209 L CB 1.123 43.175 42.059 -0.011 0.000 1.162 209 L HN 0.421 nan 8.230 nan 0.000 0.435 210 T N -1.838 112.814 114.554 0.163 0.000 2.819 210 T HA 0.204 4.553 4.350 -0.003 0.000 0.271 210 T C 0.794 175.709 174.700 0.358 0.000 0.986 210 T CA -0.555 61.649 62.100 0.173 0.000 0.989 210 T CB 1.399 70.320 68.868 0.089 0.000 1.396 210 T HN 0.471 nan 8.240 nan 0.000 0.597 211 E N 0.312 120.659 120.200 0.244 0.000 2.204 211 E HA -0.110 4.238 4.350 -0.003 0.000 0.194 211 E C 1.836 178.448 176.600 0.019 0.000 0.989 211 E CA 1.442 57.971 56.400 0.215 0.000 0.824 211 E CB -0.504 29.270 29.700 0.123 0.000 0.756 211 E HN 0.723 nan 8.360 nan 0.000 0.477 212 E N -0.362 119.851 120.200 0.023 0.000 2.265 212 E HA -0.143 4.205 4.350 -0.003 0.000 0.196 212 E C 0.971 177.512 176.600 -0.100 0.000 0.996 212 E CA 1.005 57.380 56.400 -0.042 0.000 0.832 212 E CB -0.180 29.515 29.700 -0.009 0.000 0.756 212 E HN 0.381 nan 8.360 nan 0.000 0.491 213 N N -0.171 118.484 118.700 -0.075 0.000 2.336 213 N HA 0.019 4.757 4.740 -0.003 0.000 0.189 213 N C -0.166 174.915 175.510 -0.715 0.000 1.113 213 N CA -0.117 52.834 53.050 -0.164 0.000 0.858 213 N CB 0.388 38.962 38.487 0.146 0.000 0.970 213 N HN 0.008 nan 8.380 nan 0.000 0.471 214 C N 0.765 119.461 119.300 -1.007 0.000 2.651 214 C HA 0.310 4.768 4.460 -0.003 0.000 0.410 214 C C 1.892 176.285 174.990 -0.996 0.000 1.372 214 C CA -0.441 57.621 59.018 -1.594 0.000 1.707 214 C CB -0.865 26.092 27.740 -1.306 0.000 2.501 214 C HN 0.599 nan 8.230 nan 0.000 0.598 215 G N 4.085 112.179 108.800 -1.177 0.000 3.042 215 G HA2 0.080 4.038 3.960 -0.003 0.000 0.212 215 G HA3 0.080 4.038 3.960 -0.003 0.000 0.212 215 G C 0.231 174.711 174.900 -0.699 0.000 1.166 215 G CA -0.023 44.500 45.100 -0.961 0.000 0.767 215 G HN 0.796 nan 8.290 nan 0.000 0.546 216 D N 0.966 120.904 120.400 -0.770 0.000 2.506 216 D HA 0.162 4.800 4.640 -0.003 0.000 0.234 216 D C 0.270 176.078 176.300 -0.819 0.000 1.143 216 D CA 0.569 54.019 54.000 -0.916 0.000 0.871 216 D CB 0.993 41.410 40.800 -0.638 0.000 1.190 216 D HN -0.069 nan 8.370 nan 0.000 0.459 217 S N 1.913 116.922 115.700 -1.151 0.000 2.474 217 S HA 0.109 4.577 4.470 -0.003 0.000 0.276 217 S C 0.338 174.840 174.600 -0.163 0.000 1.227 217 S CA -0.583 57.341 58.200 -0.460 0.000 1.050 217 S CB 0.510 63.526 63.200 -0.307 0.000 0.939 217 S HN 0.154 nan 8.310 nan 0.000 0.490 218 K N 3.281 123.628 120.400 -0.088 0.000 2.322 218 K HA 0.168 4.486 4.320 -0.003 0.000 0.283 218 K C 0.268 176.927 176.600 0.098 0.000 1.042 218 K CA -0.358 55.934 56.287 0.008 0.000 0.958 218 K CB 0.210 32.693 32.500 -0.029 0.000 0.984 218 K HN 0.564 nan 8.250 nan 0.000 0.473 219 N N 1.443 120.221 118.700 0.131 0.000 2.754 219 N HA -0.269 4.469 4.740 -0.003 0.000 0.248 219 N C -1.197 174.427 175.510 0.189 0.000 1.093 219 N CA 0.922 54.049 53.050 0.129 0.000 0.699 219 N CB -1.412 37.123 38.487 0.079 0.000 1.016 219 N HN 0.568 nan 8.380 nan 0.000 0.552 220 Y N 0.680 121.061 120.300 0.135 0.000 2.330 220 Y HA 0.399 4.947 4.550 -0.003 0.000 0.336 220 Y C 1.495 177.466 175.900 0.117 0.000 1.036 220 Y CA 0.242 58.432 58.100 0.150 0.000 1.125 220 Y CB 1.043 39.658 38.460 0.257 0.000 1.194 220 Y HN 0.138 nan 8.280 nan 0.000 0.469 221 T N 0.993 115.243 114.554 -0.507 0.000 3.091 221 T HA 0.391 4.739 4.350 -0.003 0.000 0.277 221 T C 0.696 175.059 174.700 -0.561 0.000 0.996 221 T CA 0.118 61.979 62.100 -0.399 0.000 0.897 221 T CB -0.125 68.624 68.868 -0.198 0.000 1.109 221 T HN 0.736 nan 8.240 nan 0.000 0.534 222 G N 2.617 110.728 108.800 -1.150 0.000 2.510 222 G HA2 0.623 4.581 3.960 -0.003 0.000 0.280 222 G HA3 0.623 4.581 3.960 -0.003 0.000 0.280 222 G C -2.345 172.407 174.900 -0.247 0.000 1.386 222 G CA -1.365 43.359 45.100 -0.626 0.000 1.047 222 G HN 0.312 nan 8.290 nan 0.000 0.527 223 P HA 0.235 nan 4.420 nan 0.000 0.276 223 P C 0.228 177.616 177.300 0.147 0.000 1.244 223 P CA -0.536 62.587 63.100 0.039 0.000 0.801 223 P CB 2.129 33.841 31.700 0.021 0.000 1.006 224 R N 0.698 121.219 120.500 0.034 0.000 2.153 224 R HA 0.079 4.417 4.340 -0.003 0.000 0.218 224 R C 0.002 176.311 176.300 0.015 0.000 1.072 224 R CA 0.818 56.923 56.100 0.007 0.000 0.990 224 R CB 0.075 30.323 30.300 -0.085 0.000 0.889 224 R HN 0.316 nan 8.270 nan 0.000 0.452 225 V N 2.174 122.094 119.914 0.010 0.000 2.448 225 V HA 0.353 4.471 4.120 -0.003 0.000 0.295 225 V C -0.928 175.177 176.094 0.018 0.000 1.025 225 V CA -0.849 61.453 62.300 0.002 0.000 0.859 225 V CB 1.720 33.533 31.823 -0.017 0.000 0.988 225 V HN 0.035 nan 8.190 nan 0.000 0.431 226 L N 3.825 125.059 121.223 0.019 0.000 2.346 226 L HA 0.636 4.974 4.340 -0.003 0.000 0.274 226 L C 0.551 177.426 176.870 0.008 0.000 1.007 226 L CA -0.094 54.760 54.840 0.023 0.000 0.818 226 L CB 2.163 44.244 42.059 0.038 0.000 1.284 226 L HN 0.785 nan 8.230 nan 0.000 0.424 227 S N -0.342 115.361 115.700 0.004 0.000 2.585 227 S HA 0.100 4.569 4.470 -0.003 0.000 0.273 227 S C 1.452 176.048 174.600 -0.007 0.000 1.339 227 S CA -0.278 57.920 58.200 -0.003 0.000 1.028 227 S CB 0.772 63.969 63.200 -0.005 0.000 0.906 227 S HN 0.877 nan 8.310 nan 0.000 0.528 228 C N 0.905 120.198 119.300 -0.012 0.000 2.419 228 C HA 0.180 4.638 4.460 -0.003 0.000 0.281 228 C C 2.613 177.580 174.990 -0.040 0.000 1.336 228 C CA 0.390 59.396 59.018 -0.019 0.000 1.770 228 C CB -2.059 25.672 27.740 -0.016 0.000 1.929 228 C HN 0.976 nan 8.230 nan 0.000 0.509 229 G N 0.952 109.731 108.800 -0.035 0.000 2.402 229 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.216 229 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.216 229 G C 1.259 176.129 174.900 -0.051 0.000 1.162 229 G CA 1.192 46.264 45.100 -0.046 0.000 0.777 229 G HN 0.495 nan 8.290 nan 0.000 0.539 230 D N 0.245 120.628 120.400 -0.028 0.000 2.117 230 D HA -0.075 4.563 4.640 -0.003 0.000 0.198 230 D C 2.765 179.050 176.300 -0.025 0.000 0.982 230 D CA 0.607 54.596 54.000 -0.017 0.000 0.828 230 D CB -0.329 40.472 40.800 0.002 0.000 0.967 230 D HN 0.202 nan 8.370 nan 0.000 0.464 231 V N 0.914 120.816 119.914 -0.021 0.000 2.515 231 V HA -0.163 3.956 4.120 -0.003 0.000 0.250 231 V C 2.596 178.651 176.094 -0.065 0.000 1.058 231 V CA 0.855 63.157 62.300 0.003 0.000 1.064 231 V CB -0.363 31.480 31.823 0.032 0.000 0.675 231 V HN 0.203 nan 8.190 nan 0.000 0.461 232 L N 0.303 121.413 121.223 -0.187 0.000 2.046 232 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 232 L C 2.562 179.076 176.870 -0.594 0.000 1.077 232 L CA 1.586 56.102 54.840 -0.540 0.000 0.747 232 L CB -0.569 41.162 42.059 -0.546 0.000 0.896 232 L HN 0.379 nan 8.230 nan 0.000 0.432 233 A N -0.717 121.972 122.820 -0.218 0.000 2.216 233 A HA -0.147 4.171 4.320 -0.003 0.000 0.214 233 A C 1.893 179.444 177.584 -0.055 0.000 1.160 233 A CA 0.980 52.983 52.037 -0.056 0.000 0.725 233 A CB -0.371 18.624 19.000 -0.008 0.000 0.784 233 A HN 0.491 nan 8.150 nan 0.000 0.472 234 E N -0.292 119.856 120.200 -0.086 0.000 2.481 234 E HA 0.002 4.351 4.350 -0.003 0.000 0.195 234 E C 0.181 176.837 176.600 0.093 0.000 1.047 234 E CA 0.330 56.745 56.400 0.025 0.000 0.867 234 E CB 0.010 29.761 29.700 0.085 0.000 0.858 234 E HN 0.969 nan 8.360 nan 0.000 0.513 235 H N -1.681 117.435 119.070 0.077 0.000 2.961 235 H HA 0.395 4.950 4.556 -0.003 0.000 0.371 235 H C -3.134 172.298 175.328 0.173 0.000 1.190 235 H CA -2.878 53.223 56.048 0.089 0.000 1.138 235 H CB 0.795 30.589 29.762 0.054 0.000 1.816 235 H HN -0.294 nan 8.280 nan 0.000 0.551 236 P HA 0.108 nan 4.420 nan 0.000 0.267 236 P C -0.288 177.167 177.300 0.258 0.000 1.209 236 P CA 0.635 63.827 63.100 0.153 0.000 0.763 236 P CB 0.177 31.936 31.700 0.098 0.000 0.816 237 H N 0.000 119.098 119.070 0.046 0.000 2.539 237 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 237 H CA 0.000 56.085 56.048 0.062 0.000 1.023 237 H CB 0.000 29.793 29.762 0.051 0.000 1.292 237 H HN 0.000 nan 8.280 nan 0.000 0.496