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 1zav_1_A DATA FIRST_RESID 0 DATA SEQUENCE VMLTRQQKEL IVKEMSEIFK KTSLILFADF LGFTVADLTE LRSRLREKYG DATA SEQUENCE DGARFRVVKN TLLNLALKNA EYEGYEEFLK GPTAVLYVTE GDPVEAVKII DATA SEQUENCE YNFYKDKKAD LSRLKGGFLE GKKFTAEEVE NIAKLPSKEE LYAMLVGRVK DATA SEQUENCE APITGLVFAL SGILRNLVYV LNAIKEKK 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 0 V HA 0.000 nan 4.120 nan 0.000 0.244 0 V C 0.000 176.097 176.094 0.004 0.000 1.182 0 V CA 0.000 62.303 62.300 0.004 0.000 1.235 0 V CB 0.000 31.825 31.823 0.004 0.000 1.184 1 M N 3.220 122.822 119.600 0.003 0.000 2.288 1 M HA 0.583 5.070 4.480 0.011 0.000 0.334 1 M C -0.626 175.675 176.300 0.002 0.000 1.150 1 M CA 0.213 55.514 55.300 0.003 0.000 1.118 1 M CB 1.019 33.621 32.600 0.003 0.000 1.501 1 M HN 0.485 nan 8.290 nan 0.000 0.462 2 L N 1.789 123.012 121.223 0.001 0.000 2.357 2 L HA 0.457 4.803 4.340 0.011 0.000 0.273 2 L C 0.369 177.238 176.870 -0.002 0.000 1.080 2 L CA -0.871 53.968 54.840 -0.001 0.000 0.803 2 L CB 1.468 43.526 42.059 -0.002 0.000 1.174 2 L HN 0.790 nan 8.230 nan 0.000 0.443 3 T N -1.097 113.455 114.554 -0.003 0.000 2.900 3 T HA 0.077 4.434 4.350 0.011 0.000 0.307 3 T C 1.152 175.850 174.700 -0.004 0.000 1.065 3 T CA -0.362 61.736 62.100 -0.003 0.000 1.105 3 T CB 1.014 69.879 68.868 -0.004 0.000 0.979 3 T HN 0.658 nan 8.240 nan 0.000 0.544 4 R N 0.750 121.248 120.500 -0.004 0.000 2.103 4 R HA -0.203 4.144 4.340 0.011 0.000 0.242 4 R C 2.505 178.801 176.300 -0.007 0.000 1.142 4 R CA 2.145 58.243 56.100 -0.004 0.000 0.960 4 R CB -0.366 29.933 30.300 -0.003 0.000 0.858 4 R HN 0.939 nan 8.270 nan 0.000 0.439 5 Q N 0.135 119.931 119.800 -0.007 0.000 2.124 5 Q HA -0.211 4.135 4.340 0.011 0.000 0.202 5 Q C 1.988 177.980 176.000 -0.013 0.000 0.977 5 Q CA 1.686 57.483 55.803 -0.010 0.000 0.850 5 Q CB 0.106 28.839 28.738 -0.009 0.000 0.901 5 Q HN 0.478 nan 8.270 nan 0.000 0.429 6 Q N 0.014 119.807 119.800 -0.012 0.000 2.079 6 Q HA -0.157 4.190 4.340 0.011 0.000 0.200 6 Q C 2.038 178.028 176.000 -0.017 0.000 0.974 6 Q CA 1.540 57.335 55.803 -0.014 0.000 0.840 6 Q CB 0.058 28.790 28.738 -0.011 0.000 0.898 6 Q HN 0.306 nan 8.270 nan 0.000 0.430 7 K N 0.846 121.238 120.400 -0.014 0.000 2.026 7 K HA -0.171 4.155 4.320 0.011 0.000 0.208 7 K C 1.966 178.553 176.600 -0.021 0.000 1.048 7 K CA 1.309 57.587 56.287 -0.015 0.000 0.929 7 K CB -0.087 32.407 32.500 -0.009 0.000 0.713 7 K HN 0.248 nan 8.250 nan 0.000 0.439 8 E N 1.142 121.331 120.200 -0.019 0.000 2.085 8 E HA -0.193 4.164 4.350 0.011 0.000 0.194 8 E C 2.102 178.683 176.600 -0.032 0.000 0.994 8 E CA 0.852 57.238 56.400 -0.022 0.000 0.801 8 E CB -0.112 29.578 29.700 -0.017 0.000 0.743 8 E HN 0.231 nan 8.360 nan 0.000 0.453 9 L N 0.827 122.031 121.223 -0.032 0.000 2.046 9 L HA -0.181 4.166 4.340 0.011 0.000 0.208 9 L C 2.249 179.086 176.870 -0.054 0.000 1.077 9 L CA 1.025 55.842 54.840 -0.039 0.000 0.747 9 L CB -0.062 41.978 42.059 -0.032 0.000 0.896 9 L HN 0.160 nan 8.230 nan 0.000 0.432 10 I N -1.355 119.185 120.570 -0.051 0.000 2.226 10 I HA -0.275 3.901 4.170 0.011 0.000 0.245 10 I C 2.362 178.423 176.117 -0.092 0.000 1.100 10 I CA 1.010 62.270 61.300 -0.066 0.000 1.374 10 I CB -0.277 37.694 38.000 -0.049 0.000 1.057 10 I HN 0.069 nan 8.210 nan 0.000 0.413 11 V N 1.028 120.898 119.914 -0.074 0.000 2.358 11 V HA -0.286 3.841 4.120 0.011 0.000 0.246 11 V C 2.525 178.556 176.094 -0.105 0.000 1.047 11 V CA 2.021 64.271 62.300 -0.083 0.000 1.035 11 V CB -0.633 31.162 31.823 -0.046 0.000 0.658 11 V HN 0.368 nan 8.190 nan 0.000 0.452 12 K N 0.587 120.937 120.400 -0.083 0.000 2.026 12 K HA -0.200 4.127 4.320 0.011 0.000 0.208 12 K C 2.033 178.562 176.600 -0.119 0.000 1.048 12 K CA 1.838 58.075 56.287 -0.082 0.000 0.929 12 K CB -0.298 32.167 32.500 -0.058 0.000 0.713 12 K HN 0.562 nan 8.250 nan 0.000 0.439 13 E N -0.149 119.976 120.200 -0.125 0.000 2.038 13 E HA -0.266 4.091 4.350 0.011 0.000 0.195 13 E C 2.047 178.496 176.600 -0.252 0.000 1.000 13 E CA 1.856 58.166 56.400 -0.152 0.000 0.803 13 E CB -0.229 29.395 29.700 -0.126 0.000 0.750 13 E HN 0.304 nan 8.360 nan 0.000 0.448 14 M N 0.792 120.198 119.600 -0.323 0.000 2.080 14 M HA -0.166 4.321 4.480 0.011 0.000 0.260 14 M C 2.225 178.099 176.300 -0.710 0.000 1.068 14 M CA 1.598 56.536 55.300 -0.604 0.000 1.109 14 M CB -0.058 32.212 32.600 -0.550 0.000 1.342 14 M HN -0.119 nan 8.290 nan 0.000 0.405 15 S N 0.239 115.712 115.700 -0.379 0.000 2.370 15 S HA -0.190 4.287 4.470 0.011 0.000 0.226 15 S C 1.758 176.269 174.600 -0.149 0.000 1.033 15 S CA 1.757 59.834 58.200 -0.205 0.000 1.011 15 S CB -0.522 62.625 63.200 -0.089 0.000 0.852 15 S HN 0.603 nan 8.310 nan 0.000 0.457 16 E N 0.549 120.651 120.200 -0.163 0.000 2.106 16 E HA -0.049 4.308 4.350 0.011 0.000 0.192 16 E C 1.972 178.493 176.600 -0.132 0.000 0.984 16 E CA 0.818 57.152 56.400 -0.109 0.000 0.806 16 E CB -0.217 29.425 29.700 -0.096 0.000 0.750 16 E HN 0.476 nan 8.360 nan 0.000 0.458 17 I N 0.517 120.930 120.570 -0.260 0.000 2.142 17 I HA -0.247 3.930 4.170 0.011 0.000 0.240 17 I C 1.845 177.871 176.117 -0.152 0.000 1.078 17 I CA 0.911 62.039 61.300 -0.287 0.000 1.343 17 I CB -0.194 37.484 38.000 -0.537 0.000 1.046 17 I HN 0.061 nan 8.210 nan 0.000 0.405 18 F N 1.394 121.190 119.950 -0.256 0.000 2.373 18 F HA -0.151 4.384 4.527 0.012 0.000 0.300 18 F C 2.230 178.030 175.800 -0.000 0.000 1.080 18 F CA 0.983 58.857 58.000 -0.210 0.000 1.417 18 F CB -1.045 37.765 39.000 -0.315 0.000 1.070 18 F HN 0.056 nan 8.300 nan 0.000 0.546 19 K N 0.396 120.892 120.400 0.160 0.000 2.432 19 K HA -0.096 4.231 4.320 0.011 0.000 0.196 19 K C 1.623 178.267 176.600 0.074 0.000 1.038 19 K CA 0.873 57.230 56.287 0.118 0.000 0.986 19 K CB 0.010 32.541 32.500 0.051 0.000 0.782 19 K HN 0.340 nan 8.250 nan 0.000 0.485 20 K N -0.069 120.367 120.400 0.061 0.000 2.438 20 K HA 0.051 4.378 4.320 0.011 0.000 0.206 20 K C 0.165 176.803 176.600 0.065 0.000 1.081 20 K CA -0.204 56.111 56.287 0.047 0.000 1.053 20 K CB 0.506 33.020 32.500 0.023 0.000 0.908 20 K HN -0.129 nan 8.250 nan 0.000 0.556 21 T N -0.422 114.183 114.554 0.085 0.000 2.898 21 T HA 0.090 4.446 4.350 0.011 0.000 0.301 21 T C 1.015 175.777 174.700 0.104 0.000 1.049 21 T CA -0.144 62.014 62.100 0.097 0.000 1.095 21 T CB 1.548 70.472 68.868 0.093 0.000 0.976 21 T HN 0.214 nan 8.240 nan 0.000 0.539 22 S N 0.734 116.494 115.700 0.101 0.000 2.523 22 S HA 0.345 4.821 4.470 0.011 0.000 0.217 22 S C -0.045 174.620 174.600 0.109 0.000 0.996 22 S CA -0.616 57.644 58.200 0.099 0.000 0.921 22 S CB -0.407 62.845 63.200 0.087 0.000 0.829 22 S HN 0.762 nan 8.310 nan 0.000 0.495 23 L N 0.374 121.657 121.223 0.099 0.000 2.513 23 L HA 0.677 5.023 4.340 0.011 0.000 0.261 23 L C -2.161 174.733 176.870 0.039 0.000 0.945 23 L CA -0.642 54.255 54.840 0.095 0.000 0.848 23 L CB 1.900 43.985 42.059 0.043 0.000 1.334 23 L HN 0.229 nan 8.230 nan 0.000 0.407 24 I N 5.926 126.484 120.570 -0.020 0.000 2.529 24 I HA 0.443 4.620 4.170 0.011 0.000 0.284 24 I C -1.361 174.492 176.117 -0.439 0.000 1.088 24 I CA -0.377 60.740 61.300 -0.305 0.000 1.062 24 I CB 1.948 39.632 38.000 -0.528 0.000 1.218 24 I HN 0.558 nan 8.210 nan 0.000 0.442 25 L N 6.411 127.359 121.223 -0.459 0.000 2.362 25 L HA 0.633 4.979 4.340 0.011 0.000 0.275 25 L C -1.435 175.109 176.870 -0.543 0.000 0.998 25 L CA -0.402 54.204 54.840 -0.390 0.000 0.820 25 L CB 1.518 43.562 42.059 -0.026 0.000 1.270 25 L HN 0.296 nan 8.230 nan 0.000 0.415 26 F N 4.282 124.083 119.950 -0.248 0.000 2.410 26 F HA 0.710 5.242 4.527 0.009 0.000 0.349 26 F C 0.573 176.343 175.800 -0.051 0.000 1.117 26 F CA -0.320 57.592 58.000 -0.147 0.000 1.104 26 F CB 1.623 40.504 39.000 -0.198 0.000 1.122 26 F HN 0.508 nan 8.300 nan 0.000 0.483 27 A N 2.051 124.998 122.820 0.211 0.000 2.435 27 A HA 0.522 4.849 4.320 0.011 0.000 0.304 27 A C -1.408 176.385 177.584 0.348 0.000 1.064 27 A CA -0.753 51.432 52.037 0.248 0.000 0.727 27 A CB 1.275 20.446 19.000 0.285 0.000 1.284 27 A HN 0.583 nan 8.150 nan 0.000 0.415 28 D N 1.209 121.849 120.400 0.400 0.000 2.347 28 D HA 0.286 4.933 4.640 0.011 0.000 0.235 28 D C -0.750 175.942 176.300 0.654 0.000 1.149 28 D CA -0.053 54.203 54.000 0.426 0.000 0.850 28 D CB 0.409 41.418 40.800 0.348 0.000 1.061 28 D HN 0.281 nan 8.370 nan 0.000 0.487 29 F N 4.220 124.408 119.950 0.396 0.000 2.668 29 F HA 0.319 4.853 4.527 0.011 0.000 0.301 29 F C 0.102 176.207 175.800 0.509 0.000 1.106 29 F CA -0.518 57.758 58.000 0.460 0.000 1.289 29 F CB 0.049 39.250 39.000 0.335 0.000 1.006 29 F HN 0.275 nan 8.300 nan 0.000 0.535 30 L N 0.353 121.782 121.223 0.343 0.000 2.485 30 L HA 0.240 4.586 4.340 0.011 0.000 0.275 30 L C 1.562 178.442 176.870 0.016 0.000 1.207 30 L CA 1.100 56.037 54.840 0.162 0.000 0.855 30 L CB -0.090 42.045 42.059 0.128 0.000 1.114 30 L HN 0.481 nan 8.230 nan 0.000 0.485 31 G N 2.138 110.904 108.800 -0.057 0.000 2.284 31 G HA2 -0.303 3.664 3.960 0.011 0.000 0.247 31 G HA3 -0.303 3.664 3.960 0.011 0.000 0.247 31 G C 0.170 174.884 174.900 -0.310 0.000 1.012 31 G CA -0.356 44.629 45.100 -0.191 0.000 0.618 31 G HN 0.385 nan 8.290 nan 0.000 0.521 32 F N 2.667 122.365 119.950 -0.420 0.000 2.450 32 F HA 0.493 5.027 4.527 0.011 0.000 0.339 32 F C 1.640 177.276 175.800 -0.274 0.000 1.146 32 F CA 0.704 58.378 58.000 -0.543 0.000 1.267 32 F CB 0.886 39.019 39.000 -1.446 0.000 1.178 32 F HN 0.235 nan 8.300 nan 0.000 0.585 33 T N -1.332 113.260 114.554 0.064 0.000 2.881 33 T HA 0.309 4.665 4.350 0.011 0.000 0.278 33 T C 0.974 175.788 174.700 0.189 0.000 0.982 33 T CA -0.906 61.251 62.100 0.096 0.000 0.989 33 T CB 1.234 70.141 68.868 0.064 0.000 1.058 33 T HN 0.297 nan 8.240 nan 0.000 0.529 34 V N 1.267 121.273 119.914 0.153 0.000 2.490 34 V HA -0.097 4.029 4.120 0.011 0.000 0.250 34 V C 3.088 179.281 176.094 0.165 0.000 1.061 34 V CA 2.140 64.539 62.300 0.165 0.000 1.064 34 V CB -1.685 30.203 31.823 0.109 0.000 0.670 34 V HN 1.064 nan 8.190 nan 0.000 0.461 35 A N 0.198 123.102 122.820 0.141 0.000 1.908 35 A HA -0.262 4.064 4.320 0.011 0.000 0.218 35 A C 2.006 179.711 177.584 0.203 0.000 1.181 35 A CA 2.111 54.228 52.037 0.135 0.000 0.627 35 A CB -0.607 18.455 19.000 0.103 0.000 0.818 35 A HN 0.544 nan 8.150 nan 0.000 0.445 36 D N -0.413 120.160 120.400 0.287 0.000 2.117 36 D HA -0.128 4.519 4.640 0.011 0.000 0.197 36 D C 1.865 178.425 176.300 0.432 0.000 0.987 36 D CA 1.322 55.624 54.000 0.503 0.000 0.829 36 D CB -0.538 40.640 40.800 0.630 0.000 0.961 36 D HN 0.347 nan 8.370 nan 0.000 0.460 37 L N 1.023 122.500 121.223 0.424 0.000 2.012 37 L HA -0.159 4.188 4.340 0.011 0.000 0.210 37 L C 2.177 179.078 176.870 0.052 0.000 1.073 37 L CA 1.842 56.838 54.840 0.260 0.000 0.748 37 L CB -1.055 41.199 42.059 0.325 0.000 0.891 37 L HN -0.050 nan 8.230 nan 0.000 0.431 38 T N -0.785 113.825 114.554 0.093 0.000 2.720 38 T HA -0.225 4.132 4.350 0.011 0.000 0.268 38 T C 1.734 176.440 174.700 0.011 0.000 1.037 38 T CA 1.619 63.745 62.100 0.043 0.000 1.144 38 T CB -0.227 68.678 68.868 0.063 0.000 0.864 38 T HN 0.419 nan 8.240 nan 0.000 0.444 39 E N 0.957 121.192 120.200 0.058 0.000 2.077 39 E HA -0.084 4.273 4.350 0.011 0.000 0.193 39 E C 1.998 178.538 176.600 -0.099 0.000 0.989 39 E CA 0.745 57.187 56.400 0.069 0.000 0.800 39 E CB -0.593 29.259 29.700 0.253 0.000 0.746 39 E HN 0.333 nan 8.360 nan 0.000 0.452 40 L N 0.789 121.756 121.223 -0.427 0.000 2.046 40 L HA -0.076 4.271 4.340 0.011 0.000 0.208 40 L C 2.184 178.798 176.870 -0.427 0.000 1.077 40 L CA 1.847 56.200 54.840 -0.811 0.000 0.747 40 L CB -0.440 40.755 42.059 -1.441 0.000 0.896 40 L HN 0.032 nan 8.230 nan 0.000 0.432 41 R N -1.050 119.279 120.500 -0.286 0.000 2.120 41 R HA -0.096 4.251 4.340 0.011 0.000 0.234 41 R C 2.247 178.484 176.300 -0.104 0.000 1.123 41 R CA 1.397 57.397 56.100 -0.167 0.000 0.975 41 R CB -0.353 29.889 30.300 -0.096 0.000 0.866 41 R HN 0.413 nan 8.270 nan 0.000 0.446 42 S N 0.397 116.051 115.700 -0.077 0.000 2.368 42 S HA -0.072 4.405 4.470 0.011 0.000 0.224 42 S C 1.778 176.363 174.600 -0.026 0.000 1.029 42 S CA 0.977 59.158 58.200 -0.032 0.000 0.988 42 S CB -0.082 63.114 63.200 -0.006 0.000 0.838 42 S HN 0.322 nan 8.310 nan 0.000 0.462 43 R N 0.717 121.191 120.500 -0.043 0.000 2.096 43 R HA 0.029 4.376 4.340 0.011 0.000 0.235 43 R C 2.182 178.479 176.300 -0.005 0.000 1.127 43 R CA 0.960 57.050 56.100 -0.016 0.000 0.968 43 R CB -0.511 29.782 30.300 -0.012 0.000 0.861 43 R HN 0.359 nan 8.270 nan 0.000 0.440 44 L N 0.026 121.221 121.223 -0.046 0.000 2.027 44 L HA -0.141 4.206 4.340 0.011 0.000 0.206 44 L C 2.819 179.744 176.870 0.092 0.000 1.074 44 L CA 1.268 56.114 54.840 0.009 0.000 0.745 44 L CB -0.420 41.570 42.059 -0.115 0.000 0.898 44 L HN 0.159 nan 8.230 nan 0.000 0.433 45 R N 0.589 121.106 120.500 0.028 0.000 2.091 45 R HA -0.246 4.100 4.340 0.011 0.000 0.238 45 R C 2.208 178.534 176.300 0.043 0.000 1.136 45 R CA 1.902 58.027 56.100 0.041 0.000 0.959 45 R CB -0.239 30.065 30.300 0.008 0.000 0.856 45 R HN 0.396 nan 8.270 nan 0.000 0.437 46 E N 0.050 120.266 120.200 0.026 0.000 2.219 46 E HA -0.216 4.140 4.350 0.011 0.000 0.198 46 E C 1.039 177.637 176.600 -0.005 0.000 0.998 46 E CA 1.264 57.670 56.400 0.011 0.000 0.818 46 E CB 0.243 29.949 29.700 0.010 0.000 0.741 46 E HN 0.191 nan 8.360 nan 0.000 0.477 47 K N -1.008 119.398 120.400 0.010 0.000 2.350 47 K HA 0.032 4.358 4.320 0.011 0.000 0.196 47 K C 1.059 177.526 176.600 -0.223 0.000 1.084 47 K CA 0.590 56.818 56.287 -0.098 0.000 0.967 47 K CB 0.236 32.683 32.500 -0.088 0.000 0.950 47 K HN 0.258 nan 8.250 nan 0.000 0.512 48 Y N -0.087 120.196 120.300 -0.028 0.000 2.426 48 Y HA 0.171 4.727 4.550 0.010 0.000 0.249 48 Y C 1.479 177.367 175.900 -0.020 0.000 1.103 48 Y CA 0.266 58.351 58.100 -0.024 0.000 1.256 48 Y CB 0.887 39.328 38.460 -0.032 0.000 1.208 48 Y HN 0.224 nan 8.280 nan 0.000 0.519 49 G N 1.015 109.878 108.800 0.106 0.000 2.574 49 G HA2 -0.346 3.620 3.960 0.011 0.000 0.301 49 G HA3 -0.346 3.620 3.960 0.011 0.000 0.301 49 G C 0.492 175.429 174.900 0.061 0.000 1.166 49 G CA 0.674 45.810 45.100 0.060 0.000 0.971 49 G HN 0.297 nan 8.290 nan 0.000 0.542 50 D N 1.946 122.379 120.400 0.054 0.000 2.368 50 D HA 0.279 4.925 4.640 0.011 0.000 0.218 50 D C 2.031 178.363 176.300 0.053 0.000 1.112 50 D CA 0.911 54.933 54.000 0.037 0.000 0.834 50 D CB -0.113 40.705 40.800 0.029 0.000 0.953 50 D HN 0.600 nan 8.370 nan 0.000 0.505 51 G N 0.345 109.205 108.800 0.101 0.000 2.848 51 G HA2 0.266 4.233 3.960 0.011 0.000 0.208 51 G HA3 0.266 4.233 3.960 0.011 0.000 0.208 51 G C 0.560 175.479 174.900 0.032 0.000 1.152 51 G CA 0.258 45.435 45.100 0.128 0.000 0.789 51 G HN 0.306 nan 8.290 nan 0.000 0.531 52 A N -0.180 122.595 122.820 -0.076 0.000 2.515 52 A HA 0.884 5.211 4.320 0.011 0.000 0.298 52 A C -0.822 176.582 177.584 -0.299 0.000 1.059 52 A CA -0.786 51.076 52.037 -0.291 0.000 0.698 52 A CB 1.990 20.639 19.000 -0.585 0.000 1.289 52 A HN 0.056 nan 8.150 nan 0.000 0.404 53 R N 0.110 120.292 120.500 -0.531 0.000 2.725 53 R HA 0.589 4.936 4.340 0.011 0.000 0.277 53 R C -2.192 173.797 176.300 -0.519 0.000 0.987 53 R CA -0.554 55.208 56.100 -0.563 0.000 0.901 53 R CB 1.770 31.591 30.300 -0.799 0.000 1.207 53 R HN 0.698 nan 8.270 nan 0.000 0.463 54 F N 2.479 122.147 119.950 -0.470 0.000 2.577 54 F HA 0.506 5.039 4.527 0.010 0.000 0.344 54 F C -0.730 174.876 175.800 -0.322 0.000 1.145 54 F CA -0.459 57.291 58.000 -0.417 0.000 0.996 54 F CB 0.963 39.699 39.000 -0.441 0.000 1.248 54 F HN 0.270 nan 8.300 nan 0.000 0.447 55 R N 4.450 124.522 120.500 -0.713 0.000 2.673 55 R HA 0.595 4.941 4.340 0.011 0.000 0.281 55 R C -1.542 174.465 176.300 -0.489 0.000 0.991 55 R CA -1.255 54.557 56.100 -0.481 0.000 0.896 55 R CB 2.588 32.765 30.300 -0.204 0.000 1.201 55 R HN 0.338 nan 8.270 nan 0.000 0.457 56 V N 3.532 123.246 119.914 -0.333 0.000 2.508 56 V HA 0.213 4.340 4.120 0.011 0.000 0.281 56 V C -0.085 175.964 176.094 -0.074 0.000 1.041 56 V CA -0.127 62.068 62.300 -0.176 0.000 1.016 56 V CB 1.286 33.088 31.823 -0.036 0.000 0.984 56 V HN 0.427 nan 8.190 nan 0.000 0.478 57 V N 5.741 125.641 119.914 -0.022 0.000 2.638 57 V HA 0.366 4.493 4.120 0.011 0.000 0.306 57 V C -0.023 176.104 176.094 0.056 0.000 1.052 57 V CA -1.430 60.884 62.300 0.024 0.000 0.885 57 V CB 2.086 33.940 31.823 0.052 0.000 0.999 57 V HN 0.973 nan 8.190 nan 0.000 0.424 58 K N 3.140 123.568 120.400 0.047 0.000 2.524 58 K HA 0.107 4.433 4.320 0.011 0.000 0.279 58 K C 0.649 177.290 176.600 0.068 0.000 0.993 58 K CA -0.065 56.253 56.287 0.053 0.000 1.030 58 K CB 0.473 32.997 32.500 0.039 0.000 0.891 58 K HN 0.534 nan 8.250 nan 0.000 0.488 59 N N 2.283 121.026 118.700 0.071 0.000 2.036 59 N HA -0.168 4.578 4.740 0.011 0.000 0.195 59 N C 1.303 176.858 175.510 0.075 0.000 1.037 59 N CA 2.089 55.185 53.050 0.077 0.000 0.855 59 N CB -0.707 37.819 38.487 0.064 0.000 1.033 59 N HN 0.682 nan 8.380 nan 0.000 0.423 60 T N 2.767 117.356 114.554 0.058 0.000 2.665 60 T HA -0.143 4.213 4.350 0.011 0.000 0.268 60 T C 2.041 176.772 174.700 0.052 0.000 1.035 60 T CA 0.780 62.911 62.100 0.053 0.000 1.151 60 T CB -0.415 68.475 68.868 0.038 0.000 0.862 60 T HN 0.207 nan 8.240 nan 0.000 0.438 61 L N 0.348 121.598 121.223 0.045 0.000 2.017 61 L HA -0.071 4.276 4.340 0.011 0.000 0.208 61 L C 2.408 179.310 176.870 0.054 0.000 1.073 61 L CA 1.428 56.287 54.840 0.031 0.000 0.745 61 L CB -0.343 41.727 42.059 0.018 0.000 0.894 61 L HN 0.303 nan 8.230 nan 0.000 0.432 62 L N -0.223 121.059 121.223 0.098 0.000 2.012 62 L HA -0.293 4.053 4.340 0.011 0.000 0.210 62 L C 2.510 179.435 176.870 0.092 0.000 1.073 62 L CA 1.517 56.456 54.840 0.164 0.000 0.748 62 L CB -0.889 41.290 42.059 0.201 0.000 0.891 62 L HN 0.457 nan 8.230 nan 0.000 0.431 63 N N 0.662 119.419 118.700 0.094 0.000 2.025 63 N HA -0.201 4.546 4.740 0.011 0.000 0.194 63 N C 1.950 177.510 175.510 0.084 0.000 1.044 63 N CA 1.635 54.768 53.050 0.138 0.000 0.851 63 N CB -0.182 38.411 38.487 0.177 0.000 1.036 63 N HN 0.256 nan 8.380 nan 0.000 0.422 64 L N 0.601 121.865 121.223 0.068 0.000 2.083 64 L HA -0.138 4.208 4.340 0.011 0.000 0.209 64 L C 2.559 179.443 176.870 0.023 0.000 1.083 64 L CA 1.222 56.091 54.840 0.049 0.000 0.752 64 L CB -0.545 41.532 42.059 0.030 0.000 0.899 64 L HN 0.167 nan 8.230 nan 0.000 0.433 65 A N 0.154 122.982 122.820 0.012 0.000 1.898 65 A HA -0.145 4.182 4.320 0.011 0.000 0.216 65 A C 2.244 179.866 177.584 0.064 0.000 1.181 65 A CA 1.343 53.379 52.037 -0.000 0.000 0.620 65 A CB -0.578 18.378 19.000 -0.074 0.000 0.819 65 A HN 0.344 nan 8.150 nan 0.000 0.442 66 L N -0.787 120.410 121.223 -0.043 0.000 2.072 66 L HA -0.149 4.198 4.340 0.011 0.000 0.205 66 L C 2.591 179.389 176.870 -0.120 0.000 1.079 66 L CA 1.748 56.391 54.840 -0.327 0.000 0.752 66 L CB -0.378 41.030 42.059 -1.085 0.000 0.906 66 L HN 0.434 nan 8.230 nan 0.000 0.436 67 K N 0.279 120.661 120.400 -0.029 0.000 2.009 67 K HA -0.206 4.121 4.320 0.011 0.000 0.210 67 K C 1.901 178.569 176.600 0.113 0.000 1.049 67 K CA 1.708 58.089 56.287 0.156 0.000 0.929 67 K CB -0.038 32.566 32.500 0.173 0.000 0.714 67 K HN 0.293 nan 8.250 nan 0.000 0.440 68 N N 0.147 118.891 118.700 0.074 0.000 2.381 68 N HA -0.097 4.650 4.740 0.011 0.000 0.182 68 N C 1.247 176.800 175.510 0.071 0.000 1.025 68 N CA 1.002 54.086 53.050 0.057 0.000 0.888 68 N CB 0.070 38.573 38.487 0.027 0.000 0.965 68 N HN 0.268 nan 8.380 nan 0.000 0.438 69 A N 0.686 123.582 122.820 0.128 0.000 2.238 69 A HA 0.029 4.356 4.320 0.011 0.000 0.208 69 A C 0.279 177.943 177.584 0.134 0.000 1.177 69 A CA 0.100 52.249 52.037 0.188 0.000 0.804 69 A CB -0.091 19.138 19.000 0.381 0.000 0.823 69 A HN 0.310 nan 8.150 nan 0.000 0.482 70 E N -2.127 118.140 120.200 0.113 0.000 2.358 70 E HA -0.207 4.149 4.350 0.011 0.000 0.246 70 E C -1.285 175.285 176.600 -0.051 0.000 1.127 70 E CA 0.346 56.764 56.400 0.030 0.000 0.726 70 E CB -2.042 27.635 29.700 -0.037 0.000 1.272 70 E HN 0.717 nan 8.360 nan 0.000 0.390 71 Y N 0.426 120.703 120.300 -0.039 0.000 2.376 71 Y HA 0.457 5.016 4.550 0.015 0.000 0.325 71 Y C 1.098 177.145 175.900 0.245 0.000 1.199 71 Y CA -0.246 57.812 58.100 -0.071 0.000 1.206 71 Y CB 1.133 39.375 38.460 -0.364 0.000 1.229 71 Y HN -0.023 nan 8.280 nan 0.000 0.480 72 E N -0.290 120.142 120.200 0.386 0.000 2.393 72 E HA 0.454 4.811 4.350 0.011 0.000 0.273 72 E C -0.230 176.556 176.600 0.310 0.000 0.918 72 E CA -0.503 56.069 56.400 0.286 0.000 0.773 72 E CB 2.095 31.873 29.700 0.130 0.000 1.275 72 E HN 0.804 nan 8.360 nan 0.000 0.451 73 G N 1.479 110.282 108.800 0.004 0.000 2.246 73 G HA2 -0.312 3.654 3.960 0.011 0.000 0.273 73 G HA3 -0.312 3.654 3.960 0.011 0.000 0.273 73 G C 0.147 175.016 174.900 -0.051 0.000 1.055 73 G CA 1.301 46.363 45.100 -0.063 0.000 0.851 73 G HN 0.587 nan 8.290 nan 0.000 0.500 74 Y N -2.745 117.603 120.300 0.081 0.000 2.442 74 Y HA 0.554 5.110 4.550 0.009 0.000 0.250 74 Y C 1.901 177.665 175.900 -0.225 0.000 1.113 74 Y CA 0.389 58.523 58.100 0.057 0.000 1.273 74 Y CB -0.109 38.565 38.460 0.356 0.000 1.138 74 Y HN 0.189 nan 8.280 nan 0.000 0.522 75 E N 2.113 121.974 120.200 -0.566 0.000 2.147 75 E HA -0.268 4.089 4.350 0.011 0.000 0.199 75 E C 1.733 178.170 176.600 -0.272 0.000 1.005 75 E CA 2.141 58.334 56.400 -0.346 0.000 0.810 75 E CB -0.346 29.133 29.700 -0.369 0.000 0.736 75 E HN 0.869 nan 8.360 nan 0.000 0.460 76 E N -0.177 119.774 120.200 -0.414 0.000 2.338 76 E HA -0.152 4.205 4.350 0.011 0.000 0.197 76 E C 1.262 177.676 176.600 -0.310 0.000 1.007 76 E CA 0.759 56.928 56.400 -0.384 0.000 0.849 76 E CB -0.384 29.024 29.700 -0.487 0.000 0.774 76 E HN 0.383 nan 8.360 nan 0.000 0.506 77 F N 0.615 120.418 119.950 -0.244 0.000 2.754 77 F HA 0.221 4.753 4.527 0.008 0.000 0.297 77 F C 1.308 176.912 175.800 -0.327 0.000 1.122 77 F CA -0.148 57.637 58.000 -0.358 0.000 1.400 77 F CB 0.415 38.934 39.000 -0.802 0.000 1.117 77 F HN -0.050 nan 8.300 nan 0.000 0.587 78 L N 0.363 121.542 121.223 -0.073 0.000 2.928 78 L HA 0.190 4.537 4.340 0.011 0.000 0.246 78 L C -0.027 176.853 176.870 0.017 0.000 1.239 78 L CA -0.134 54.693 54.840 -0.023 0.000 1.035 78 L CB -0.228 41.831 42.059 0.001 0.000 1.360 78 L HN -0.177 nan 8.230 nan 0.000 0.529 79 K N 2.383 122.795 120.400 0.021 0.000 2.250 79 K HA 0.531 4.858 4.320 0.011 0.000 0.285 79 K C 0.597 177.230 176.600 0.055 0.000 1.097 79 K CA 0.167 56.470 56.287 0.027 0.000 0.913 79 K CB 0.817 33.325 32.500 0.014 0.000 1.179 79 K HN 0.325 nan 8.250 nan 0.000 0.462 80 G N 4.585 113.418 108.800 0.055 0.000 2.712 80 G HA2 -0.162 3.805 3.960 0.011 0.000 0.683 80 G HA3 -0.162 3.805 3.960 0.011 0.000 0.683 80 G C -2.833 172.120 174.900 0.088 0.000 1.320 80 G CA -1.253 43.888 45.100 0.069 0.000 0.847 80 G HN 0.364 nan 8.290 nan 0.000 0.553 81 P HA 0.267 nan 4.420 nan 0.000 0.260 81 P C -0.133 177.252 177.300 0.142 0.000 1.185 81 P CA 0.743 63.908 63.100 0.109 0.000 0.763 81 P CB 0.448 32.214 31.700 0.111 0.000 0.776 82 T N 2.230 116.866 114.554 0.137 0.000 2.881 82 T HA 0.582 4.939 4.350 0.011 0.000 0.290 82 T C -0.165 174.604 174.700 0.115 0.000 1.000 82 T CA -0.411 61.789 62.100 0.167 0.000 0.978 82 T CB 1.830 70.815 68.868 0.196 0.000 0.997 82 T HN 0.434 nan 8.240 nan 0.000 0.443 83 A N 2.011 124.873 122.820 0.069 0.000 2.282 83 A HA 0.881 5.208 4.320 0.011 0.000 0.319 83 A C -0.500 176.965 177.584 -0.198 0.000 1.121 83 A CA -0.733 51.176 52.037 -0.213 0.000 0.836 83 A CB 1.134 19.827 19.000 -0.510 0.000 1.146 83 A HN 0.719 nan 8.150 nan 0.000 0.494 84 V N 2.312 122.006 119.914 -0.368 0.000 2.531 84 V HA 0.592 4.718 4.120 0.011 0.000 0.301 84 V C -1.469 174.474 176.094 -0.252 0.000 1.034 84 V CA -0.653 61.506 62.300 -0.234 0.000 0.865 84 V CB 1.483 33.279 31.823 -0.045 0.000 0.995 84 V HN 0.953 nan 8.190 nan 0.000 0.424 85 L N 9.207 130.358 121.223 -0.121 0.000 2.280 85 L HA 0.755 5.101 4.340 0.011 0.000 0.287 85 L C -1.061 175.747 176.870 -0.104 0.000 1.023 85 L CA -0.037 54.772 54.840 -0.052 0.000 0.819 85 L CB 1.140 43.236 42.059 0.061 0.000 1.212 85 L HN 0.720 nan 8.230 nan 0.000 0.420 86 Y N 3.180 123.408 120.300 -0.119 0.000 2.545 86 Y HA 0.853 5.409 4.550 0.011 0.000 0.348 86 Y C -1.355 174.465 175.900 -0.132 0.000 1.002 86 Y CA -1.684 56.346 58.100 -0.117 0.000 1.039 86 Y CB 1.233 39.670 38.460 -0.038 0.000 1.271 86 Y HN 0.206 nan 8.280 nan 0.000 0.467 87 V N 2.103 122.083 119.914 0.109 0.000 2.448 87 V HA 0.368 4.494 4.120 0.011 0.000 0.295 87 V C 0.361 176.533 176.094 0.131 0.000 1.025 87 V CA 0.086 62.389 62.300 0.005 0.000 0.859 87 V CB 1.593 33.357 31.823 -0.099 0.000 0.988 87 V HN 1.089 nan 8.190 nan 0.000 0.431 88 T N 0.094 114.730 114.554 0.138 0.000 2.969 88 T HA 0.309 4.665 4.350 0.011 0.000 0.250 88 T C 0.305 175.070 174.700 0.107 0.000 1.021 88 T CA 0.031 62.207 62.100 0.128 0.000 1.003 88 T CB 0.581 69.529 68.868 0.134 0.000 1.040 88 T HN 0.577 nan 8.240 nan 0.000 0.492 89 E N -0.006 120.272 120.200 0.131 0.000 2.304 89 E HA 0.503 4.860 4.350 0.011 0.000 0.277 89 E C -0.625 176.100 176.600 0.208 0.000 0.898 89 E CA -0.338 56.142 56.400 0.134 0.000 0.764 89 E CB 1.532 31.295 29.700 0.105 0.000 1.216 89 E HN 0.577 nan 8.360 nan 0.000 0.419 90 G N 3.431 112.323 108.800 0.154 0.000 2.619 90 G HA2 -0.169 3.797 3.960 0.011 0.000 0.686 90 G HA3 -0.169 3.797 3.960 0.011 0.000 0.686 90 G C -0.884 174.127 174.900 0.184 0.000 1.256 90 G CA -0.417 44.766 45.100 0.138 0.000 0.826 90 G HN 0.619 nan 8.290 nan 0.000 0.619 91 D N 1.580 122.040 120.400 0.099 0.000 2.417 91 D HA 0.207 4.853 4.640 0.011 0.000 0.250 91 D C -0.254 176.178 176.300 0.221 0.000 1.166 91 D CA -0.701 53.360 54.000 0.101 0.000 0.881 91 D CB 1.421 42.236 40.800 0.025 0.000 1.164 91 D HN 0.132 nan 8.370 nan 0.000 0.467 92 P HA -0.106 nan 4.420 nan 0.000 0.223 92 P C 1.685 179.042 177.300 0.095 0.000 1.151 92 P CA 0.257 63.437 63.100 0.134 0.000 0.787 92 P CB 0.408 32.143 31.700 0.058 0.000 0.788 93 V N 1.335 121.281 119.914 0.052 0.000 2.324 93 V HA -0.237 3.890 4.120 0.011 0.000 0.250 93 V C 2.795 178.906 176.094 0.029 0.000 1.060 93 V CA 2.431 64.726 62.300 -0.008 0.000 1.042 93 V CB -1.409 30.388 31.823 -0.043 0.000 0.650 93 V HN 0.185 nan 8.190 nan 0.000 0.450 94 E N 0.646 120.912 120.200 0.111 0.000 2.204 94 E HA -0.178 4.179 4.350 0.011 0.000 0.195 94 E C 2.030 178.746 176.600 0.193 0.000 0.990 94 E CA 1.514 57.992 56.400 0.130 0.000 0.821 94 E CB -0.395 29.354 29.700 0.080 0.000 0.750 94 E HN 0.562 nan 8.360 nan 0.000 0.477 95 A N -0.181 122.767 122.820 0.213 0.000 1.929 95 A HA -0.072 4.255 4.320 0.011 0.000 0.216 95 A C 2.410 179.968 177.584 -0.045 0.000 1.176 95 A CA 1.328 53.362 52.037 -0.005 0.000 0.628 95 A CB -0.520 18.279 19.000 -0.336 0.000 0.816 95 A HN 0.191 nan 8.150 nan 0.000 0.444 96 V N 0.492 120.378 119.914 -0.047 0.000 2.295 96 V HA -0.272 3.854 4.120 0.011 0.000 0.246 96 V C 2.521 178.611 176.094 -0.007 0.000 1.049 96 V CA 2.323 64.583 62.300 -0.066 0.000 1.024 96 V CB -0.689 31.046 31.823 -0.147 0.000 0.648 96 V HN 0.673 nan 8.190 nan 0.000 0.447 97 K N 0.090 120.490 120.400 -0.000 0.000 2.063 97 K HA -0.181 4.146 4.320 0.011 0.000 0.208 97 K C 2.127 178.797 176.600 0.116 0.000 1.048 97 K CA 1.822 58.140 56.287 0.051 0.000 0.928 97 K CB -0.257 32.258 32.500 0.025 0.000 0.713 97 K HN 0.434 nan 8.250 nan 0.000 0.442 98 I N 0.916 121.532 120.570 0.076 0.000 2.179 98 I HA -0.285 3.891 4.170 0.011 0.000 0.242 98 I C 2.501 178.665 176.117 0.079 0.000 1.088 98 I CA 1.158 62.501 61.300 0.071 0.000 1.357 98 I CB -0.152 37.866 38.000 0.030 0.000 1.051 98 I HN 0.267 nan 8.210 nan 0.000 0.409 99 I N -0.610 119.969 120.570 0.014 0.000 2.617 99 I HA -0.301 3.876 4.170 0.011 0.000 0.256 99 I C 2.513 178.720 176.117 0.151 0.000 1.167 99 I CA 1.004 62.308 61.300 0.006 0.000 1.469 99 I CB 0.004 37.895 38.000 -0.182 0.000 1.098 99 I HN 0.196 nan 8.210 nan 0.000 0.436 100 Y N 1.849 122.157 120.300 0.013 0.000 2.163 100 Y HA -0.261 4.297 4.550 0.013 0.000 0.288 100 Y C 2.037 178.010 175.900 0.121 0.000 1.136 100 Y CA 2.267 60.386 58.100 0.031 0.000 1.147 100 Y CB -0.551 37.906 38.460 -0.005 0.000 0.987 100 Y HN 0.223 nan 8.280 nan 0.000 0.509 101 N N -0.987 117.831 118.700 0.197 0.000 2.396 101 N HA -0.142 4.605 4.740 0.011 0.000 0.180 101 N C 1.475 177.057 175.510 0.120 0.000 1.028 101 N CA 0.742 53.859 53.050 0.112 0.000 0.893 101 N CB -0.285 38.294 38.487 0.154 0.000 0.967 101 N HN 0.332 nan 8.380 nan 0.000 0.440 102 F N 0.557 120.543 119.950 0.061 0.000 2.128 102 F HA -0.091 4.442 4.527 0.011 0.000 0.295 102 F C 1.672 177.548 175.800 0.126 0.000 1.100 102 F CA 1.136 59.180 58.000 0.073 0.000 1.260 102 F CB -0.242 38.784 39.000 0.044 0.000 1.009 102 F HN -0.036 nan 8.300 nan 0.000 0.476 103 Y N 1.035 121.377 120.300 0.069 0.000 2.224 103 Y HA -0.178 4.379 4.550 0.013 0.000 0.289 103 Y C 2.428 178.271 175.900 -0.095 0.000 1.146 103 Y CA 1.607 59.736 58.100 0.048 0.000 1.182 103 Y CB -0.687 37.823 38.460 0.084 0.000 0.983 103 Y HN 0.043 nan 8.280 nan 0.000 0.524 104 K N -0.187 120.194 120.400 -0.030 0.000 2.025 104 K HA -0.161 4.165 4.320 0.011 0.000 0.207 104 K C 1.587 178.122 176.600 -0.109 0.000 1.049 104 K CA 1.580 57.800 56.287 -0.111 0.000 0.933 104 K CB -0.184 32.212 32.500 -0.173 0.000 0.714 104 K HN 0.201 nan 8.250 nan 0.000 0.438 105 D N 0.732 121.053 120.400 -0.130 0.000 2.182 105 D HA -0.132 4.514 4.640 0.011 0.000 0.201 105 D C 1.404 177.579 176.300 -0.208 0.000 0.986 105 D CA 1.247 55.155 54.000 -0.154 0.000 0.847 105 D CB 0.022 40.722 40.800 -0.166 0.000 0.942 105 D HN -0.050 nan 8.370 nan 0.000 0.467 106 K N 0.233 120.461 120.400 -0.287 0.000 2.444 106 K HA 0.074 4.401 4.320 0.011 0.000 0.193 106 K C 0.035 176.511 176.600 -0.207 0.000 1.024 106 K CA -0.010 56.108 56.287 -0.281 0.000 1.077 106 K CB 0.279 32.576 32.500 -0.338 0.000 0.833 106 K HN -0.163 nan 8.250 nan 0.000 0.517 107 K N -1.226 119.087 120.400 -0.146 0.000 3.117 107 K HA -0.188 4.139 4.320 0.011 0.000 0.269 107 K C -0.421 176.120 176.600 -0.097 0.000 1.098 107 K CA 0.939 57.162 56.287 -0.106 0.000 0.785 107 K CB -2.668 29.768 32.500 -0.108 0.000 1.242 107 K HN 0.271 nan 8.250 nan 0.000 0.491 108 A N 0.706 123.488 122.820 -0.063 0.000 2.293 108 A HA 0.396 4.722 4.320 0.011 0.000 0.302 108 A C 0.047 177.698 177.584 0.112 0.000 1.119 108 A CA -0.446 51.587 52.037 -0.006 0.000 0.823 108 A CB 0.709 19.715 19.000 0.010 0.000 1.097 108 A HN 0.209 nan 8.150 nan 0.000 0.491 109 D N 1.373 121.846 120.400 0.121 0.000 2.412 109 D HA 0.056 4.702 4.640 0.011 0.000 0.257 109 D C 0.929 177.355 176.300 0.210 0.000 1.217 109 D CA 0.202 54.280 54.000 0.130 0.000 0.897 109 D CB 0.247 41.113 40.800 0.110 0.000 1.132 109 D HN 0.407 nan 8.370 nan 0.000 0.493 110 L N 2.955 124.263 121.223 0.142 0.000 2.450 110 L HA -0.148 4.199 4.340 0.011 0.000 0.224 110 L C 2.217 179.162 176.870 0.126 0.000 1.149 110 L CA 0.888 55.799 54.840 0.119 0.000 0.816 110 L CB -0.466 41.633 42.059 0.065 0.000 0.932 110 L HN 0.418 nan 8.230 nan 0.000 0.449 111 S N -0.706 115.074 115.700 0.133 0.000 2.561 111 S HA -0.082 4.394 4.470 0.011 0.000 0.225 111 S C 1.831 176.517 174.600 0.143 0.000 0.977 111 S CA 0.128 58.404 58.200 0.126 0.000 0.926 111 S CB -0.222 63.043 63.200 0.109 0.000 0.769 111 S HN 0.411 nan 8.310 nan 0.000 0.533 112 R N 0.549 121.162 120.500 0.189 0.000 2.316 112 R HA 0.236 4.583 4.340 0.011 0.000 0.202 112 R C 0.021 176.408 176.300 0.144 0.000 1.029 112 R CA 0.449 56.702 56.100 0.254 0.000 1.018 112 R CB -0.323 30.273 30.300 0.494 0.000 0.888 112 R HN 0.427 nan 8.270 nan 0.000 0.471 113 L N 1.704 122.941 121.223 0.023 0.000 2.352 113 L HA 0.187 4.534 4.340 0.011 0.000 0.272 113 L C 0.780 177.687 176.870 0.061 0.000 1.109 113 L CA -0.193 54.619 54.840 -0.046 0.000 0.952 113 L CB 0.883 42.877 42.059 -0.108 0.000 1.314 113 L HN 0.008 nan 8.230 nan 0.000 0.427 114 K N 1.779 122.229 120.400 0.083 0.000 2.280 114 K HA 0.044 4.370 4.320 0.011 0.000 0.202 114 K C 1.069 177.671 176.600 0.002 0.000 1.047 114 K CA 0.608 56.962 56.287 0.112 0.000 0.942 114 K CB 0.079 32.693 32.500 0.190 0.000 0.739 114 K HN 0.818 nan 8.250 nan 0.000 0.457 115 G N -0.704 107.961 108.800 -0.226 0.000 2.318 115 G HA2 0.260 4.227 3.960 0.011 0.000 0.367 115 G HA3 0.260 4.227 3.960 0.011 0.000 0.367 115 G C -0.281 173.753 174.900 -1.443 0.000 1.260 115 G CA -0.676 44.025 45.100 -0.666 0.000 1.055 115 G HN 0.475 nan 8.290 nan 0.000 0.484 116 G N -2.195 105.235 108.800 -2.284 0.000 2.455 116 G HA2 0.585 4.551 3.960 0.011 0.000 0.223 116 G HA3 0.585 4.551 3.960 0.011 0.000 0.223 116 G C -1.784 172.232 174.900 -1.475 0.000 1.226 116 G CA 0.038 44.186 45.100 -1.587 0.000 0.948 116 G HN 1.362 nan 8.290 nan 0.000 0.478 117 F N 0.233 119.998 119.950 -0.309 0.000 2.529 117 F HA 0.751 5.282 4.527 0.006 0.000 0.320 117 F C -0.074 175.919 175.800 0.321 0.000 1.118 117 F CA -0.636 57.431 58.000 0.113 0.000 0.915 117 F CB 2.432 41.555 39.000 0.205 0.000 1.161 117 F HN 0.383 nan 8.300 nan 0.000 0.445 118 L N 3.575 125.121 121.223 0.538 0.000 2.343 118 L HA 0.431 4.778 4.340 0.011 0.000 0.278 118 L C -0.225 176.780 176.870 0.224 0.000 0.996 118 L CA -0.302 54.729 54.840 0.319 0.000 0.831 118 L CB 1.093 43.246 42.059 0.157 0.000 1.232 118 L HN 0.778 nan 8.230 nan 0.000 0.413 119 E N 3.712 124.015 120.200 0.172 0.000 2.269 119 E HA -0.272 4.085 4.350 0.011 0.000 0.223 119 E C 0.901 177.581 176.600 0.132 0.000 1.244 119 E CA 0.615 57.089 56.400 0.124 0.000 0.713 119 E CB -1.216 28.534 29.700 0.082 0.000 1.178 119 E HN 1.173 nan 8.360 nan 0.000 0.370 120 G N 0.064 108.971 108.800 0.178 0.000 2.148 120 G HA2 -0.359 3.608 3.960 0.011 0.000 0.254 120 G HA3 -0.359 3.608 3.960 0.011 0.000 0.254 120 G C 0.039 175.077 174.900 0.230 0.000 0.981 120 G CA 0.828 46.014 45.100 0.143 0.000 0.670 120 G HN 0.278 nan 8.290 nan 0.000 0.528 121 K N 0.157 120.741 120.400 0.307 0.000 2.292 121 K HA 0.476 4.802 4.320 0.011 0.000 0.257 121 K C 0.107 176.923 176.600 0.360 0.000 0.940 121 K CA -0.851 55.613 56.287 0.295 0.000 0.811 121 K CB 2.061 34.679 32.500 0.196 0.000 1.120 121 K HN 0.161 nan 8.250 nan 0.000 0.428 122 K N 3.697 124.258 120.400 0.268 0.000 2.350 122 K HA 0.204 4.530 4.320 0.011 0.000 0.279 122 K C -0.978 175.650 176.600 0.047 0.000 1.027 122 K CA -0.272 55.967 56.287 -0.080 0.000 0.969 122 K CB 0.367 32.824 32.500 -0.071 0.000 0.954 122 K HN 0.489 nan 8.250 nan 0.000 0.474 123 F N 0.077 119.970 119.950 -0.095 0.000 2.576 123 F HA 0.438 4.970 4.527 0.007 0.000 0.313 123 F C -0.334 175.485 175.800 0.032 0.000 1.078 123 F CA -1.012 56.972 58.000 -0.027 0.000 0.921 123 F CB 1.031 40.002 39.000 -0.047 0.000 1.232 123 F HN 0.502 nan 8.300 nan 0.000 0.459 124 T N -0.680 114.022 114.554 0.246 0.000 2.862 124 T HA 0.610 4.966 4.350 0.011 0.000 0.276 124 T C 1.153 176.001 174.700 0.247 0.000 0.974 124 T CA -0.218 62.008 62.100 0.210 0.000 0.966 124 T CB 1.366 70.324 68.868 0.149 0.000 1.072 124 T HN 1.073 nan 8.240 nan 0.000 0.538 125 A N 0.588 123.527 122.820 0.198 0.000 1.892 125 A HA -0.121 4.206 4.320 0.011 0.000 0.218 125 A C 2.114 179.791 177.584 0.155 0.000 1.188 125 A CA 1.995 54.136 52.037 0.173 0.000 0.631 125 A CB -1.226 17.863 19.000 0.149 0.000 0.822 125 A HN 0.922 nan 8.150 nan 0.000 0.447 126 E N 0.302 120.579 120.200 0.128 0.000 2.204 126 E HA -0.147 4.210 4.350 0.011 0.000 0.195 126 E C 1.727 178.372 176.600 0.074 0.000 0.990 126 E CA 1.388 57.845 56.400 0.095 0.000 0.821 126 E CB -0.251 29.494 29.700 0.074 0.000 0.750 126 E HN 0.793 nan 8.360 nan 0.000 0.477 127 E N 0.116 120.378 120.200 0.103 0.000 2.427 127 E HA -0.051 4.306 4.350 0.011 0.000 0.196 127 E C 1.738 178.311 176.600 -0.045 0.000 1.028 127 E CA 0.288 56.718 56.400 0.049 0.000 0.864 127 E CB 0.187 29.955 29.700 0.113 0.000 0.813 127 E HN 0.086 nan 8.360 nan 0.000 0.514 128 V N 1.732 121.658 119.914 0.019 0.000 2.287 128 V HA -0.305 3.822 4.120 0.011 0.000 0.248 128 V C 2.414 178.361 176.094 -0.245 0.000 1.053 128 V CA 2.150 64.398 62.300 -0.087 0.000 1.027 128 V CB -0.469 31.404 31.823 0.082 0.000 0.646 128 V HN 0.324 nan 8.190 nan 0.000 0.447 129 E N 0.471 120.543 120.200 -0.212 0.000 2.118 129 E HA -0.273 4.084 4.350 0.011 0.000 0.195 129 E C 2.010 178.401 176.600 -0.349 0.000 0.992 129 E CA 1.909 58.055 56.400 -0.423 0.000 0.804 129 E CB -0.213 29.401 29.700 -0.144 0.000 0.741 129 E HN 0.781 nan 8.360 nan 0.000 0.458 130 N N 0.166 118.739 118.700 -0.212 0.000 2.043 130 N HA -0.182 4.565 4.740 0.011 0.000 0.193 130 N C 2.103 177.484 175.510 -0.215 0.000 1.037 130 N CA 1.555 54.500 53.050 -0.174 0.000 0.851 130 N CB -0.208 38.206 38.487 -0.122 0.000 1.027 130 N HN 0.187 nan 8.380 nan 0.000 0.422 131 I N 1.360 121.770 120.570 -0.267 0.000 2.179 131 I HA -0.244 3.933 4.170 0.011 0.000 0.242 131 I C 2.569 178.531 176.117 -0.258 0.000 1.088 131 I CA 0.901 62.035 61.300 -0.277 0.000 1.357 131 I CB -0.468 37.298 38.000 -0.390 0.000 1.051 131 I HN 0.154 nan 8.210 nan 0.000 0.409 132 A N 0.385 122.998 122.820 -0.344 0.000 1.978 132 A HA -0.241 4.085 4.320 0.011 0.000 0.220 132 A C 2.168 179.595 177.584 -0.261 0.000 1.170 132 A CA 1.789 53.612 52.037 -0.356 0.000 0.636 132 A CB -0.364 18.172 19.000 -0.774 0.000 0.810 132 A HN 0.236 nan 8.150 nan 0.000 0.448 133 K N -0.426 119.819 120.400 -0.259 0.000 2.417 133 K HA 0.325 4.651 4.320 0.011 0.000 0.196 133 K C 0.016 176.548 176.600 -0.113 0.000 1.023 133 K CA -0.209 55.984 56.287 -0.157 0.000 1.122 133 K CB -0.520 31.894 32.500 -0.144 0.000 0.850 133 K HN 0.487 nan 8.250 nan 0.000 0.521 134 L N 3.223 124.372 121.223 -0.123 0.000 2.485 134 L HA 0.119 4.465 4.340 0.011 0.000 0.275 134 L C -1.653 175.170 176.870 -0.079 0.000 1.207 134 L CA -1.422 53.358 54.840 -0.100 0.000 0.855 134 L CB 0.000 41.994 42.059 -0.109 0.000 1.114 134 L HN 0.158 nan 8.230 nan 0.000 0.485 135 P HA 0.113 nan 4.420 nan 0.000 0.276 135 P C -0.635 176.625 177.300 -0.066 0.000 1.261 135 P CA -0.605 62.460 63.100 -0.058 0.000 0.800 135 P CB 0.887 32.556 31.700 -0.052 0.000 1.066 136 S N -0.333 115.335 115.700 -0.054 0.000 2.576 136 S HA 0.040 4.517 4.470 0.011 0.000 0.272 136 S C 1.350 175.897 174.600 -0.088 0.000 1.352 136 S CA -0.292 57.873 58.200 -0.058 0.000 1.021 136 S CB 0.499 63.678 63.200 -0.035 0.000 0.887 136 S HN 0.530 nan 8.310 nan 0.000 0.542 137 K N 0.585 120.919 120.400 -0.111 0.000 2.103 137 K HA -0.166 4.161 4.320 0.011 0.000 0.207 137 K C 1.858 178.350 176.600 -0.180 0.000 1.048 137 K CA 1.638 57.795 56.287 -0.215 0.000 0.930 137 K CB -0.144 32.245 32.500 -0.185 0.000 0.716 137 K HN 0.652 nan 8.250 nan 0.000 0.444 138 E N 0.882 121.076 120.200 -0.011 0.000 2.051 138 E HA -0.193 4.163 4.350 0.011 0.000 0.192 138 E C 1.882 178.520 176.600 0.063 0.000 0.991 138 E CA 1.368 57.827 56.400 0.098 0.000 0.799 138 E CB -0.085 29.659 29.700 0.073 0.000 0.748 138 E HN 0.463 nan 8.360 nan 0.000 0.449 139 E N 0.547 120.750 120.200 0.005 0.000 2.110 139 E HA -0.134 4.223 4.350 0.011 0.000 0.193 139 E C 2.365 178.958 176.600 -0.013 0.000 0.988 139 E CA 0.594 56.993 56.400 -0.001 0.000 0.804 139 E CB -0.139 29.550 29.700 -0.018 0.000 0.745 139 E HN 0.185 nan 8.360 nan 0.000 0.458 140 L N -0.076 121.106 121.223 -0.069 0.000 2.017 140 L HA -0.212 4.135 4.340 0.011 0.000 0.208 140 L C 2.365 179.209 176.870 -0.044 0.000 1.073 140 L CA 1.423 56.199 54.840 -0.106 0.000 0.745 140 L CB -0.537 41.390 42.059 -0.220 0.000 0.894 140 L HN 0.209 nan 8.230 nan 0.000 0.432 141 Y N -0.397 119.895 120.300 -0.013 0.000 2.165 141 Y HA -0.321 4.235 4.550 0.010 0.000 0.286 141 Y C 2.665 178.559 175.900 -0.011 0.000 1.155 141 Y CA 0.608 58.701 58.100 -0.011 0.000 1.164 141 Y CB -0.295 38.158 38.460 -0.011 0.000 0.978 141 Y HN 0.217 nan 8.280 nan 0.000 0.513 142 A N 0.344 123.255 122.820 0.151 0.000 1.883 142 A HA -0.258 4.069 4.320 0.011 0.000 0.217 142 A C 2.172 179.786 177.584 0.050 0.000 1.186 142 A CA 2.084 54.168 52.037 0.078 0.000 0.624 142 A CB -0.811 18.219 19.000 0.051 0.000 0.822 142 A HN 0.482 nan 8.150 nan 0.000 0.444 143 M N -1.196 118.425 119.600 0.035 0.000 2.229 143 M HA -0.076 4.411 4.480 0.011 0.000 0.264 143 M C 2.106 178.419 176.300 0.021 0.000 1.063 143 M CA 1.110 56.419 55.300 0.015 0.000 1.114 143 M CB -0.483 32.115 32.600 -0.003 0.000 1.387 143 M HN 0.402 nan 8.290 nan 0.000 0.420 144 L N 0.296 121.545 121.223 0.043 0.000 2.043 144 L HA -0.152 4.195 4.340 0.011 0.000 0.212 144 L C 2.356 179.249 176.870 0.038 0.000 1.075 144 L CA 1.464 56.334 54.840 0.049 0.000 0.752 144 L CB -0.653 41.466 42.059 0.100 0.000 0.891 144 L HN 0.127 nan 8.230 nan 0.000 0.432 145 V N -0.312 119.626 119.914 0.039 0.000 2.287 145 V HA -0.223 3.903 4.120 0.011 0.000 0.248 145 V C 2.367 178.469 176.094 0.013 0.000 1.053 145 V CA 2.160 64.475 62.300 0.024 0.000 1.027 145 V CB -0.852 30.983 31.823 0.020 0.000 0.646 145 V HN 0.616 nan 8.190 nan 0.000 0.447 146 G N -1.143 107.663 108.800 0.009 0.000 2.421 146 G HA2 -0.204 3.763 3.960 0.011 0.000 0.217 146 G HA3 -0.204 3.763 3.960 0.011 0.000 0.217 146 G C 1.605 176.502 174.900 -0.005 0.000 1.143 146 G CA 0.587 45.686 45.100 -0.001 0.000 0.784 146 G HN 0.442 nan 8.290 nan 0.000 0.541 147 R N -0.049 120.451 120.500 -0.001 0.000 2.090 147 R HA 0.091 4.438 4.340 0.011 0.000 0.228 147 R C 2.621 178.921 176.300 0.001 0.000 1.110 147 R CA 0.505 56.603 56.100 -0.004 0.000 0.973 147 R CB -0.842 29.457 30.300 -0.001 0.000 0.869 147 R HN 0.291 nan 8.270 nan 0.000 0.440 148 V N 0.511 120.430 119.914 0.007 0.000 2.667 148 V HA -0.108 4.019 4.120 0.011 0.000 0.252 148 V C 2.057 178.155 176.094 0.007 0.000 1.065 148 V CA 1.361 63.667 62.300 0.009 0.000 1.083 148 V CB -0.297 31.535 31.823 0.014 0.000 0.692 148 V HN 0.263 nan 8.190 nan 0.000 0.468 149 K N 0.127 120.530 120.400 0.005 0.000 2.400 149 K HA 0.096 4.423 4.320 0.011 0.000 0.194 149 K C 2.129 178.731 176.600 0.003 0.000 1.033 149 K CA 0.733 57.023 56.287 0.005 0.000 1.021 149 K CB -0.087 32.416 32.500 0.005 0.000 0.808 149 K HN 0.389 nan 8.250 nan 0.000 0.505 150 A N 2.371 125.189 122.820 -0.003 0.000 1.909 150 A HA -0.191 4.136 4.320 0.011 0.000 0.221 150 A C -0.667 176.918 177.584 0.001 0.000 1.223 150 A CA 1.761 53.792 52.037 -0.009 0.000 0.658 150 A CB -1.668 17.324 19.000 -0.014 0.000 0.831 150 A HN 0.317 nan 8.150 nan 0.000 0.462 151 P HA -0.153 nan 4.420 nan 0.000 0.215 151 P C 1.424 178.737 177.300 0.023 0.000 1.157 151 P CA 1.221 64.330 63.100 0.016 0.000 0.874 151 P CB -0.130 31.578 31.700 0.013 0.000 0.790 152 I N -1.382 119.200 120.570 0.020 0.000 2.202 152 I HA -0.227 3.950 4.170 0.011 0.000 0.242 152 I C 2.101 178.240 176.117 0.036 0.000 1.091 152 I CA 1.657 62.972 61.300 0.025 0.000 1.368 152 I CB -1.151 36.861 38.000 0.019 0.000 1.058 152 I HN -0.014 nan 8.210 nan 0.000 0.410 153 T N 0.495 115.066 114.554 0.029 0.000 2.720 153 T HA -0.156 4.200 4.350 0.011 0.000 0.268 153 T C 1.888 176.629 174.700 0.069 0.000 1.037 153 T CA 1.587 63.709 62.100 0.037 0.000 1.144 153 T CB -0.755 68.113 68.868 0.000 0.000 0.864 153 T HN 0.600 nan 8.240 nan 0.000 0.444 154 G N 1.137 109.968 108.800 0.052 0.000 2.422 154 G HA2 -0.106 3.861 3.960 0.011 0.000 0.218 154 G HA3 -0.106 3.861 3.960 0.011 0.000 0.218 154 G C 1.517 176.496 174.900 0.131 0.000 1.140 154 G CA 0.701 45.854 45.100 0.089 0.000 0.775 154 G HN 0.433 nan 8.290 nan 0.000 0.545 155 L N 0.840 122.115 121.223 0.087 0.000 2.027 155 L HA 0.021 4.368 4.340 0.011 0.000 0.206 155 L C 2.844 179.762 176.870 0.079 0.000 1.074 155 L CA 1.532 56.415 54.840 0.071 0.000 0.745 155 L CB -0.648 41.438 42.059 0.045 0.000 0.898 155 L HN 0.056 nan 8.230 nan 0.000 0.433 156 V N -0.524 119.443 119.914 0.089 0.000 2.343 156 V HA -0.297 3.830 4.120 0.011 0.000 0.247 156 V C 2.355 178.513 176.094 0.106 0.000 1.051 156 V CA 2.120 64.469 62.300 0.081 0.000 1.036 156 V CB -0.862 31.010 31.823 0.082 0.000 0.654 156 V HN 0.515 nan 8.190 nan 0.000 0.451 157 F N 1.227 121.182 119.950 0.008 0.000 2.134 157 F HA -0.141 4.393 4.527 0.012 0.000 0.299 157 F C 2.280 178.087 175.800 0.012 0.000 1.097 157 F CA 1.396 59.403 58.000 0.012 0.000 1.264 157 F CB -0.514 38.496 39.000 0.017 0.000 1.001 157 F HN 0.080 nan 8.300 nan 0.000 0.479 158 A N 0.243 123.135 122.820 0.120 0.000 1.898 158 A HA -0.109 4.218 4.320 0.011 0.000 0.216 158 A C 2.290 179.848 177.584 -0.044 0.000 1.181 158 A CA 1.676 53.732 52.037 0.031 0.000 0.620 158 A CB -1.074 17.973 19.000 0.079 0.000 0.819 158 A HN 0.455 nan 8.150 nan 0.000 0.442 159 L N 0.328 121.535 121.223 -0.027 0.000 2.056 159 L HA -0.154 4.193 4.340 0.011 0.000 0.207 159 L C 2.976 179.796 176.870 -0.083 0.000 1.078 159 L CA 1.625 56.441 54.840 -0.041 0.000 0.749 159 L CB -0.522 41.527 42.059 -0.018 0.000 0.901 159 L HN 0.593 nan 8.230 nan 0.000 0.433 160 S N -0.335 115.299 115.700 -0.110 0.000 2.453 160 S HA -0.072 4.405 4.470 0.011 0.000 0.231 160 S C 2.003 176.464 174.600 -0.232 0.000 1.005 160 S CA 0.736 58.846 58.200 -0.150 0.000 0.949 160 S CB -0.733 62.387 63.200 -0.134 0.000 0.774 160 S HN 0.426 nan 8.310 nan 0.000 0.510 161 G N 1.833 110.456 108.800 -0.295 0.000 2.471 161 G HA2 0.007 3.974 3.960 0.011 0.000 0.219 161 G HA3 0.007 3.974 3.960 0.011 0.000 0.219 161 G C 1.300 176.083 174.900 -0.196 0.000 1.125 161 G CA 0.694 45.603 45.100 -0.319 0.000 0.775 161 G HN 0.587 nan 8.290 nan 0.000 0.548 162 I N 0.113 120.598 120.570 -0.142 0.000 2.315 162 I HA -0.103 4.074 4.170 0.011 0.000 0.248 162 I C 2.542 178.586 176.117 -0.122 0.000 1.117 162 I CA 0.709 61.948 61.300 -0.101 0.000 1.404 162 I CB -0.124 37.834 38.000 -0.071 0.000 1.071 162 I HN 0.143 nan 8.210 nan 0.000 0.419 163 L N 0.008 121.143 121.223 -0.145 0.000 2.131 163 L HA -0.078 4.269 4.340 0.011 0.000 0.206 163 L C 2.683 179.414 176.870 -0.231 0.000 1.087 163 L CA 0.959 55.708 54.840 -0.152 0.000 0.767 163 L CB -0.489 41.491 42.059 -0.131 0.000 0.917 163 L HN 0.118 nan 8.230 nan 0.000 0.441 164 R N 0.267 120.570 120.500 -0.328 0.000 2.115 164 R HA -0.118 4.228 4.340 0.011 0.000 0.230 164 R C 1.931 177.799 176.300 -0.720 0.000 1.111 164 R CA 1.444 57.177 56.100 -0.611 0.000 0.976 164 R CB -0.501 29.386 30.300 -0.689 0.000 0.870 164 R HN 0.530 nan 8.270 nan 0.000 0.445 165 N N 0.858 119.355 118.700 -0.339 0.000 2.149 165 N HA -0.170 4.576 4.740 0.011 0.000 0.188 165 N C 1.869 177.326 175.510 -0.089 0.000 1.019 165 N CA 0.687 53.666 53.050 -0.117 0.000 0.857 165 N CB -0.048 38.419 38.487 -0.033 0.000 0.997 165 N HN 0.160 nan 8.380 nan 0.000 0.426 166 L N 1.082 122.233 121.223 -0.121 0.000 2.017 166 L HA -0.161 4.185 4.340 0.011 0.000 0.208 166 L C 2.029 178.855 176.870 -0.072 0.000 1.073 166 L CA 1.305 56.100 54.840 -0.075 0.000 0.745 166 L CB -0.294 41.718 42.059 -0.077 0.000 0.894 166 L HN 0.051 nan 8.230 nan 0.000 0.432 167 V N -0.554 119.270 119.914 -0.150 0.000 2.343 167 V HA -0.325 3.802 4.120 0.011 0.000 0.247 167 V C 2.353 178.453 176.094 0.009 0.000 1.051 167 V CA 1.707 63.938 62.300 -0.114 0.000 1.036 167 V CB -0.821 30.879 31.823 -0.206 0.000 0.654 167 V HN 0.396 nan 8.190 nan 0.000 0.451 168 Y N -0.646 119.643 120.300 -0.017 0.000 2.200 168 Y HA -0.131 4.425 4.550 0.011 0.000 0.290 168 Y C 2.553 178.448 175.900 -0.008 0.000 1.137 168 Y CA 1.065 59.158 58.100 -0.012 0.000 1.163 168 Y CB -1.154 37.298 38.460 -0.013 0.000 0.988 168 Y HN 0.093 nan 8.280 nan 0.000 0.518 169 V N -0.006 119.997 119.914 0.148 0.000 2.548 169 V HA -0.201 3.925 4.120 0.011 0.000 0.249 169 V C 2.069 178.195 176.094 0.053 0.000 1.055 169 V CA 1.281 63.630 62.300 0.081 0.000 1.065 169 V CB -0.485 31.369 31.823 0.052 0.000 0.681 169 V HN 0.377 nan 8.190 nan 0.000 0.462 170 L N -0.084 121.165 121.223 0.044 0.000 2.056 170 L HA -0.171 4.176 4.340 0.011 0.000 0.207 170 L C 2.297 179.188 176.870 0.036 0.000 1.078 170 L CA 2.243 57.100 54.840 0.028 0.000 0.749 170 L CB -0.785 41.282 42.059 0.014 0.000 0.901 170 L HN 0.421 nan 8.230 nan 0.000 0.433 171 N N -0.156 118.578 118.700 0.056 0.000 2.166 171 N HA -0.175 4.572 4.740 0.011 0.000 0.186 171 N C 1.950 177.485 175.510 0.041 0.000 1.019 171 N CA 0.974 54.056 53.050 0.054 0.000 0.856 171 N CB -0.102 38.435 38.487 0.083 0.000 0.993 171 N HN 0.311 nan 8.380 nan 0.000 0.426 172 A N 1.554 124.402 122.820 0.046 0.000 1.883 172 A HA -0.148 4.179 4.320 0.011 0.000 0.217 172 A C 2.104 179.701 177.584 0.021 0.000 1.186 172 A CA 1.158 53.213 52.037 0.029 0.000 0.624 172 A CB -0.733 18.287 19.000 0.032 0.000 0.822 172 A HN 0.209 nan 8.150 nan 0.000 0.444 173 I N -0.667 119.916 120.570 0.022 0.000 2.286 173 I HA -0.264 3.913 4.170 0.011 0.000 0.248 173 I C 2.531 178.656 176.117 0.013 0.000 1.115 173 I CA 1.899 63.208 61.300 0.016 0.000 1.392 173 I CB -0.221 37.787 38.000 0.014 0.000 1.065 173 I HN 0.406 nan 8.210 nan 0.000 0.418 174 K N 0.972 121.382 120.400 0.016 0.000 2.103 174 K HA -0.198 4.129 4.320 0.011 0.000 0.204 174 K C 1.981 178.588 176.600 0.012 0.000 1.052 174 K CA 1.200 57.495 56.287 0.013 0.000 0.945 174 K CB 0.125 32.634 32.500 0.015 0.000 0.722 174 K HN 0.056 nan 8.250 nan 0.000 0.443 175 E N 1.152 121.360 120.200 0.013 0.000 2.038 175 E HA -0.156 4.200 4.350 0.011 0.000 0.195 175 E C 1.595 178.199 176.600 0.007 0.000 1.000 175 E CA 1.598 58.004 56.400 0.010 0.000 0.803 175 E CB 0.103 29.808 29.700 0.009 0.000 0.750 175 E HN 0.184 nan 8.360 nan 0.000 0.448 176 K N -0.017 120.388 120.400 0.007 0.000 2.228 176 K HA -0.162 4.164 4.320 0.011 0.000 0.205 176 K C 0.383 176.986 176.600 0.005 0.000 1.045 176 K CA 1.069 57.359 56.287 0.006 0.000 0.931 176 K CB -0.029 32.475 32.500 0.006 0.000 0.727 176 K HN 0.003 nan 8.250 nan 0.000 0.458 177 K N 0.000 120.403 120.400 0.006 0.000 2.780 177 K HA 0.000 4.327 4.320 0.011 0.000 0.191 177 K CA 0.000 56.290 56.287 0.005 0.000 0.838 177 K CB 0.000 32.503 32.500 0.005 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543