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 3a4n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGDIMLIILT GLPGVGKSTF SKNLAKILSK NNIDVIVLGS DLIRESFPVW DATA SEQUENCE KEKYEEFIKK STYRLIDSAL KNYWVIVDDT NYYNSMRRDL INIAKKYNKN DATA SEQUENCE YAIIYLKASL DVLIRRNIER GEKIPNEVIK KMYEKFDEPG KKYKWDEPFL DATA SEQUENCE IIDTTKDIDF NEIAKKLIEK SKEIPKFXXX XXXXXXXNNI SDKIDKETRK DATA SEQUENCE IVSEYIKSKK LDKDKIKEVV ELRKEFLKKI KXXXXXDADR VLKEFKDLLN DATA SEQUENCE SY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 G N 0.983 109.829 108.800 0.077 0.000 2.753 2 G HA2 0.633 4.590 3.960 -0.006 0.000 0.285 2 G HA3 0.633 4.590 3.960 -0.006 0.000 0.285 2 G C -1.532 173.470 174.900 0.169 0.000 1.344 2 G CA -0.260 44.914 45.100 0.124 0.000 1.050 2 G HN 0.333 nan 8.290 nan 0.000 0.532 3 D N -1.181 119.348 120.400 0.214 0.000 2.529 3 D HA 0.511 5.148 4.640 -0.006 0.000 0.273 3 D C -0.096 176.381 176.300 0.295 0.000 1.197 3 D CA -0.352 53.755 54.000 0.179 0.000 1.070 3 D CB 1.267 42.124 40.800 0.094 0.000 1.134 3 D HN 0.199 nan 8.370 nan 0.000 0.590 4 I N 0.288 120.920 120.570 0.103 0.000 2.412 4 I HA 0.360 4.526 4.170 -0.006 0.000 0.296 4 I C -0.420 175.449 176.117 -0.413 0.000 0.987 4 I CA -0.527 60.753 61.300 -0.033 0.000 1.180 4 I CB 1.175 39.202 38.000 0.044 0.000 1.340 4 I HN 0.031 nan 8.210 nan 0.000 0.455 5 M N 6.299 125.279 119.600 -1.033 0.000 2.393 5 M HA 0.418 4.894 4.480 -0.006 0.000 0.299 5 M C -1.637 174.381 176.300 -0.470 0.000 1.103 5 M CA -1.002 53.788 55.300 -0.849 0.000 0.910 5 M CB 2.357 34.174 32.600 -1.305 0.000 1.659 5 M HN 0.373 nan 8.290 nan 0.000 0.445 6 L N 5.754 126.876 121.223 -0.168 0.000 2.290 6 L HA 0.535 4.871 4.340 -0.006 0.000 0.284 6 L C -1.376 175.517 176.870 0.038 0.000 1.078 6 L CA 0.355 55.197 54.840 0.005 0.000 0.815 6 L CB 0.525 42.639 42.059 0.091 0.000 1.162 6 L HN 0.599 nan 8.230 nan 0.000 0.435 7 I N 6.781 127.410 120.570 0.098 0.000 2.382 7 I HA 0.353 4.520 4.170 -0.006 0.000 0.286 7 I C -0.639 175.596 176.117 0.197 0.000 1.002 7 I CA -0.337 61.054 61.300 0.152 0.000 1.135 7 I CB 1.390 39.512 38.000 0.203 0.000 1.288 7 I HN 0.502 nan 8.210 nan 0.000 0.448 8 I N 7.175 127.872 120.570 0.211 0.000 2.330 8 I HA 0.348 4.514 4.170 -0.006 0.000 0.289 8 I C -0.123 176.123 176.117 0.216 0.000 1.001 8 I CA -0.416 61.007 61.300 0.206 0.000 1.193 8 I CB 1.000 39.119 38.000 0.199 0.000 1.345 8 I HN 0.311 nan 8.210 nan 0.000 0.461 9 L N 5.095 126.442 121.223 0.207 0.000 2.421 9 L HA 0.635 4.971 4.340 -0.006 0.000 0.263 9 L C 0.258 177.228 176.870 0.166 0.000 1.122 9 L CA -0.274 54.676 54.840 0.184 0.000 0.804 9 L CB 1.533 43.703 42.059 0.184 0.000 1.150 9 L HN 0.548 nan 8.230 nan 0.000 0.457 10 T N 0.346 114.996 114.554 0.161 0.000 2.942 10 T HA 0.715 5.061 4.350 -0.006 0.000 0.327 10 T C -0.860 173.949 174.700 0.182 0.000 1.360 10 T CA 0.045 62.239 62.100 0.158 0.000 1.055 10 T CB 1.737 70.705 68.868 0.167 0.000 1.261 10 T HN 1.089 nan 8.240 nan 0.000 0.485 11 G N 2.730 111.553 108.800 0.039 0.000 2.329 11 G HA2 0.341 4.298 3.960 -0.006 0.000 0.308 11 G HA3 0.341 4.298 3.960 -0.006 0.000 0.308 11 G C -1.281 173.521 174.900 -0.163 0.000 1.587 11 G CA -0.829 44.247 45.100 -0.040 0.000 0.978 11 G HN 0.913 nan 8.290 nan 0.000 0.685 12 L N 1.049 122.121 121.223 -0.251 0.000 2.492 12 L HA 0.255 4.591 4.340 -0.006 0.000 0.280 12 L C -1.669 175.171 176.870 -0.049 0.000 1.240 12 L CA -1.201 53.542 54.840 -0.161 0.000 0.831 12 L CB 0.113 42.110 42.059 -0.102 0.000 1.100 12 L HN 0.277 nan 8.230 nan 0.000 0.505 13 P HA 0.021 nan 4.420 nan 0.000 0.264 13 P C 0.718 178.022 177.300 0.006 0.000 1.183 13 P CA 1.034 64.129 63.100 -0.008 0.000 0.763 13 P CB 0.654 32.344 31.700 -0.017 0.000 0.807 14 G N 1.753 110.562 108.800 0.015 0.000 2.176 14 G HA2 -0.297 3.659 3.960 -0.006 0.000 0.253 14 G HA3 -0.297 3.659 3.960 -0.006 0.000 0.253 14 G C 0.920 175.834 174.900 0.024 0.000 0.979 14 G CA 0.138 45.251 45.100 0.021 0.000 0.641 14 G HN 0.526 nan 8.290 nan 0.000 0.530 15 V N 0.405 120.331 119.914 0.020 0.000 2.809 15 V HA 0.416 4.533 4.120 -0.006 0.000 0.256 15 V C 2.049 178.157 176.094 0.023 0.000 1.080 15 V CA 3.134 65.442 62.300 0.013 0.000 1.102 15 V CB -0.102 31.717 31.823 -0.007 0.000 0.705 15 V HN 2.220 nan 8.190 nan 0.000 0.475 16 G N -0.478 108.351 108.800 0.049 0.000 2.148 16 G HA2 -0.200 3.757 3.960 -0.006 0.000 0.157 16 G HA3 -0.200 3.757 3.960 -0.006 0.000 0.157 16 G C 0.611 175.596 174.900 0.140 0.000 1.012 16 G CA 0.339 45.495 45.100 0.093 0.000 0.677 16 G HN 0.455 nan 8.290 nan 0.000 0.506 17 K N 0.659 121.122 120.400 0.106 0.000 2.103 17 K HA -0.071 4.245 4.320 -0.006 0.000 0.207 17 K C 2.703 179.440 176.600 0.228 0.000 1.048 17 K CA 1.759 58.137 56.287 0.152 0.000 0.930 17 K CB -0.163 32.404 32.500 0.111 0.000 0.716 17 K HN 0.397 nan 8.250 nan 0.000 0.444 18 S N 0.140 115.937 115.700 0.162 0.000 2.362 18 S HA -0.107 4.360 4.470 -0.006 0.000 0.221 18 S C 2.000 176.686 174.600 0.144 0.000 1.032 18 S CA 1.536 59.821 58.200 0.141 0.000 0.973 18 S CB -0.327 62.931 63.200 0.096 0.000 0.849 18 S HN 0.208 nan 8.310 nan 0.000 0.465 19 T N 1.401 116.043 114.554 0.145 0.000 2.803 19 T HA -0.038 4.308 4.350 -0.006 0.000 0.269 19 T C 1.257 176.064 174.700 0.177 0.000 1.052 19 T CA 1.471 63.649 62.100 0.130 0.000 1.136 19 T CB -0.489 68.455 68.868 0.128 0.000 0.864 19 T HN 0.536 nan 8.240 nan 0.000 0.467 20 F N 1.654 121.685 119.950 0.134 0.000 2.128 20 F HA -0.065 4.458 4.527 -0.006 0.000 0.295 20 F C 2.565 178.469 175.800 0.174 0.000 1.100 20 F CA 1.077 59.217 58.000 0.234 0.000 1.260 20 F CB -0.501 38.637 39.000 0.230 0.000 1.009 20 F HN 0.013 nan 8.300 nan 0.000 0.476 21 S N 0.642 116.503 115.700 0.268 0.000 2.372 21 S HA -0.283 4.184 4.470 -0.006 0.000 0.227 21 S C 1.931 176.513 174.600 -0.031 0.000 1.044 21 S CA 1.999 60.277 58.200 0.130 0.000 1.050 21 S CB -0.389 62.911 63.200 0.166 0.000 0.901 21 S HN 0.411 nan 8.310 nan 0.000 0.447 22 K N 0.949 121.321 120.400 -0.046 0.000 2.025 22 K HA 0.005 4.321 4.320 -0.006 0.000 0.207 22 K C 1.974 178.426 176.600 -0.246 0.000 1.049 22 K CA 1.195 57.417 56.287 -0.108 0.000 0.933 22 K CB -0.280 32.178 32.500 -0.070 0.000 0.714 22 K HN 0.219 nan 8.250 nan 0.000 0.438 23 N N 1.349 119.814 118.700 -0.393 0.000 2.094 23 N HA -0.186 4.551 4.740 -0.006 0.000 0.191 23 N C 1.753 176.729 175.510 -0.890 0.000 1.023 23 N CA 1.032 53.599 53.050 -0.804 0.000 0.857 23 N CB -0.312 37.344 38.487 -1.386 0.000 1.013 23 N HN 0.061 nan 8.380 nan 0.000 0.426 24 L N 1.125 121.942 121.223 -0.677 0.000 2.072 24 L HA 0.080 4.417 4.340 -0.006 0.000 0.205 24 L C 2.157 178.918 176.870 -0.183 0.000 1.079 24 L CA 1.389 56.027 54.840 -0.336 0.000 0.752 24 L CB -1.167 40.747 42.059 -0.242 0.000 0.906 24 L HN 0.114 nan 8.230 nan 0.000 0.436 25 A N -0.515 122.215 122.820 -0.150 0.000 1.902 25 A HA -0.252 4.065 4.320 -0.006 0.000 0.217 25 A C 2.439 179.942 177.584 -0.136 0.000 1.181 25 A CA 1.929 53.909 52.037 -0.095 0.000 0.623 25 A CB -0.659 18.304 19.000 -0.062 0.000 0.818 25 A HN 0.462 nan 8.150 nan 0.000 0.443 26 K N -0.384 119.906 120.400 -0.182 0.000 2.063 26 K HA -0.120 4.196 4.320 -0.006 0.000 0.208 26 K C 1.813 178.316 176.600 -0.162 0.000 1.048 26 K CA 1.592 57.776 56.287 -0.172 0.000 0.928 26 K CB -0.250 32.128 32.500 -0.204 0.000 0.713 26 K HN 0.475 nan 8.250 nan 0.000 0.442 27 I N 1.335 121.793 120.570 -0.187 0.000 2.500 27 I HA -0.168 3.998 4.170 -0.006 0.000 0.252 27 I C 1.903 177.956 176.117 -0.107 0.000 1.142 27 I CA 0.723 61.947 61.300 -0.127 0.000 1.451 27 I CB -0.113 37.833 38.000 -0.091 0.000 1.093 27 I HN 0.205 nan 8.210 nan 0.000 0.430 28 L N 0.536 121.682 121.223 -0.129 0.000 2.156 28 L HA -0.141 4.196 4.340 -0.006 0.000 0.208 28 L C 2.689 179.430 176.870 -0.216 0.000 1.095 28 L CA 1.415 56.137 54.840 -0.197 0.000 0.770 28 L CB -0.536 41.378 42.059 -0.242 0.000 0.914 28 L HN 0.295 nan 8.230 nan 0.000 0.439 29 S N -0.608 114.992 115.700 -0.167 0.000 2.453 29 S HA -0.119 4.348 4.470 -0.006 0.000 0.231 29 S C 1.873 176.402 174.600 -0.118 0.000 1.005 29 S CA 0.529 58.640 58.200 -0.148 0.000 0.949 29 S CB -0.134 62.992 63.200 -0.123 0.000 0.774 29 S HN 0.332 nan 8.310 nan 0.000 0.510 30 K N 1.209 121.544 120.400 -0.107 0.000 2.217 30 K HA 0.133 4.449 4.320 -0.006 0.000 0.202 30 K C 0.933 177.485 176.600 -0.079 0.000 1.051 30 K CA 0.744 56.981 56.287 -0.082 0.000 0.952 30 K CB -0.166 32.292 32.500 -0.069 0.000 0.736 30 K HN 0.383 nan 8.250 nan 0.000 0.453 31 N N 1.540 120.179 118.700 -0.101 0.000 2.362 31 N HA -0.059 4.677 4.740 -0.006 0.000 0.204 31 N C -0.203 175.237 175.510 -0.117 0.000 1.166 31 N CA 0.271 53.262 53.050 -0.099 0.000 0.831 31 N CB 0.204 38.623 38.487 -0.112 0.000 1.008 31 N HN 0.147 nan 8.380 nan 0.000 0.472 32 N N 0.355 118.986 118.700 -0.115 0.000 2.741 32 N HA -0.161 4.576 4.740 -0.006 0.000 0.250 32 N C -0.944 174.477 175.510 -0.148 0.000 1.115 32 N CA 0.403 53.389 53.050 -0.106 0.000 0.724 32 N CB -1.087 37.359 38.487 -0.068 0.000 1.090 32 N HN 0.188 nan 8.380 nan 0.000 0.558 33 I N 0.564 120.986 120.570 -0.247 0.000 2.472 33 I HA 0.173 4.340 4.170 -0.006 0.000 0.290 33 I C 0.377 176.340 176.117 -0.256 0.000 1.016 33 I CA -0.238 60.837 61.300 -0.375 0.000 1.348 33 I CB 0.933 38.447 38.000 -0.810 0.000 1.417 33 I HN 0.087 nan 8.210 nan 0.000 0.521 34 D N 5.602 125.919 120.400 -0.139 0.000 2.316 34 D HA 0.298 4.935 4.640 -0.006 0.000 0.245 34 D C -0.389 175.928 176.300 0.028 0.000 1.171 34 D CA 0.146 54.133 54.000 -0.021 0.000 0.856 34 D CB 2.393 43.301 40.800 0.180 0.000 1.090 34 D HN 0.179 nan 8.370 nan 0.000 0.476 35 V N 4.036 123.922 119.914 -0.047 0.000 2.888 35 V HA 0.560 4.676 4.120 -0.006 0.000 0.309 35 V C -1.315 174.769 176.094 -0.017 0.000 1.114 35 V CA -0.774 61.562 62.300 0.060 0.000 0.940 35 V CB 2.602 34.457 31.823 0.052 0.000 1.021 35 V HN 0.481 nan 8.190 nan 0.000 0.426 36 I N 5.908 126.510 120.570 0.053 0.000 2.582 36 I HA 0.661 4.827 4.170 -0.006 0.000 0.292 36 I C -1.081 175.083 176.117 0.079 0.000 1.066 36 I CA -0.836 60.471 61.300 0.011 0.000 1.053 36 I CB 2.173 40.155 38.000 -0.031 0.000 1.241 36 I HN 0.630 nan 8.210 nan 0.000 0.421 37 V N 7.949 127.898 119.914 0.058 0.000 2.398 37 V HA 0.614 4.730 4.120 -0.006 0.000 0.286 37 V C -1.319 174.824 176.094 0.083 0.000 1.026 37 V CA -0.198 62.155 62.300 0.088 0.000 0.868 37 V CB 1.465 33.341 31.823 0.088 0.000 0.982 37 V HN 0.632 nan 8.190 nan 0.000 0.443 38 L N 6.659 127.945 121.223 0.103 0.000 2.381 38 L HA 0.926 5.263 4.340 -0.006 0.000 0.274 38 L C 0.381 177.313 176.870 0.103 0.000 0.988 38 L CA -0.270 54.628 54.840 0.096 0.000 0.824 38 L CB 2.003 44.127 42.059 0.107 0.000 1.263 38 L HN 0.903 nan 8.230 nan 0.000 0.410 39 G N -0.315 108.537 108.800 0.086 0.000 2.619 39 G HA2 0.384 4.340 3.960 -0.006 0.000 0.296 39 G HA3 0.384 4.340 3.960 -0.006 0.000 0.296 39 G C 0.460 175.402 174.900 0.070 0.000 1.334 39 G CA 0.063 45.215 45.100 0.088 0.000 0.934 39 G HN 0.595 nan 8.290 nan 0.000 0.476 40 S N -0.354 115.385 115.700 0.065 0.000 2.447 40 S HA -0.093 4.373 4.470 -0.006 0.000 0.233 40 S C 1.219 175.873 174.600 0.089 0.000 1.006 40 S CA 1.569 59.800 58.200 0.052 0.000 0.957 40 S CB -0.012 63.210 63.200 0.037 0.000 0.773 40 S HN 0.449 nan 8.310 nan 0.000 0.507 41 D N 1.132 121.587 120.400 0.092 0.000 2.309 41 D HA 0.025 4.661 4.640 -0.006 0.000 0.212 41 D C 1.621 177.981 176.300 0.100 0.000 0.968 41 D CA 0.358 54.421 54.000 0.104 0.000 0.882 41 D CB -0.264 40.587 40.800 0.085 0.000 0.918 41 D HN 0.306 nan 8.370 nan 0.000 0.503 42 L N 0.691 121.962 121.223 0.079 0.000 2.056 42 L HA -0.140 4.197 4.340 -0.006 0.000 0.207 42 L C 2.077 178.987 176.870 0.066 0.000 1.078 42 L CA 1.130 56.007 54.840 0.062 0.000 0.749 42 L CB -0.256 41.832 42.059 0.047 0.000 0.901 42 L HN -0.010 nan 8.230 nan 0.000 0.433 43 I N -1.053 119.568 120.570 0.085 0.000 2.235 43 I HA -0.192 3.974 4.170 -0.006 0.000 0.241 43 I C 2.575 178.836 176.117 0.240 0.000 1.085 43 I CA 1.042 62.412 61.300 0.117 0.000 1.378 43 I CB -1.348 36.718 38.000 0.109 0.000 1.076 43 I HN 0.315 nan 8.210 nan 0.000 0.415 44 R N 1.415 122.104 120.500 0.316 0.000 2.113 44 R HA -0.212 4.125 4.340 -0.006 0.000 0.244 44 R C 1.820 178.371 176.300 0.419 0.000 1.142 44 R CA 1.936 58.307 56.100 0.451 0.000 0.953 44 R CB -0.102 30.399 30.300 0.335 0.000 0.860 44 R HN 0.424 nan 8.270 nan 0.000 0.438 45 E N -0.535 119.811 120.200 0.244 0.000 2.502 45 E HA 0.001 4.348 4.350 -0.006 0.000 0.194 45 E C 1.256 177.929 176.600 0.122 0.000 1.062 45 E CA 0.194 56.703 56.400 0.183 0.000 0.867 45 E CB 0.450 30.224 29.700 0.123 0.000 0.888 45 E HN 0.269 nan 8.360 nan 0.000 0.510 46 S N 0.221 115.962 115.700 0.069 0.000 2.501 46 S HA 0.072 4.538 4.470 -0.006 0.000 0.220 46 S C 0.292 174.789 174.600 -0.173 0.000 0.997 46 S CA 0.153 58.304 58.200 -0.081 0.000 0.919 46 S CB 0.095 63.188 63.200 -0.177 0.000 0.778 46 S HN 0.105 nan 8.310 nan 0.000 0.523 47 F N 2.253 122.217 119.950 0.023 0.000 2.399 47 F HA 0.286 4.811 4.527 -0.003 0.000 0.342 47 F C -1.116 174.725 175.800 0.068 0.000 1.106 47 F CA -2.136 55.861 58.000 -0.005 0.000 1.196 47 F CB 0.239 39.227 39.000 -0.021 0.000 1.163 47 F HN -0.037 nan 8.300 nan 0.000 0.547 48 P HA -0.020 nan 4.420 nan 0.000 0.229 48 P C -0.284 177.136 177.300 0.199 0.000 1.160 48 P CA 0.918 64.121 63.100 0.172 0.000 0.777 48 P CB 0.142 31.914 31.700 0.121 0.000 0.814 49 V N -5.254 114.824 119.914 0.274 0.000 3.159 49 V HA 0.641 4.758 4.120 -0.006 0.000 0.308 49 V C -1.791 174.507 176.094 0.339 0.000 1.190 49 V CA -1.573 60.875 62.300 0.247 0.000 1.037 49 V CB 2.366 34.285 31.823 0.160 0.000 1.060 49 V HN 0.012 nan 8.190 nan 0.000 0.437 50 W N 2.265 123.615 121.300 0.083 0.000 2.417 50 W HA 0.754 5.410 4.660 -0.007 0.000 0.317 50 W C -0.271 176.127 176.519 -0.201 0.000 1.121 50 W CA -0.306 57.047 57.345 0.013 0.000 1.208 50 W CB 1.403 30.872 29.460 0.016 0.000 1.253 50 W HN 0.708 nan 8.180 nan 0.000 0.533 51 K N 4.303 123.739 120.400 -1.607 0.000 2.427 51 K HA 0.037 4.354 4.320 -0.006 0.000 0.252 51 K C 0.713 175.996 176.600 -2.194 0.000 0.931 51 K CA -0.818 54.358 56.287 -1.853 0.000 0.793 51 K CB 2.299 33.797 32.500 -1.670 0.000 1.211 51 K HN 0.484 nan 8.250 nan 0.000 0.426 52 E N 3.057 122.159 120.200 -1.830 0.000 2.171 52 E HA -0.232 4.114 4.350 -0.006 0.000 0.197 52 E C 1.192 177.474 176.600 -0.531 0.000 0.997 52 E CA 1.759 57.628 56.400 -0.886 0.000 0.810 52 E CB 0.280 29.795 29.700 -0.308 0.000 0.738 52 E HN 0.621 nan 8.360 nan 0.000 0.467 53 K N -0.770 119.270 120.400 -0.599 0.000 2.283 53 K HA -0.141 4.175 4.320 -0.006 0.000 0.202 53 K C 1.598 178.088 176.600 -0.183 0.000 1.048 53 K CA 1.175 57.264 56.287 -0.331 0.000 0.948 53 K CB -0.427 31.904 32.500 -0.283 0.000 0.742 53 K HN 0.069 nan 8.250 nan 0.000 0.458 54 Y N 1.933 121.992 120.300 -0.403 0.000 2.571 54 Y HA 0.058 4.606 4.550 -0.004 0.000 0.294 54 Y C 1.957 177.819 175.900 -0.064 0.000 1.141 54 Y CA 0.028 57.916 58.100 -0.354 0.000 1.308 54 Y CB -0.307 37.610 38.460 -0.905 0.000 1.002 54 Y HN 0.135 nan 8.280 nan 0.000 0.551 55 E N 0.293 120.535 120.200 0.071 0.000 2.106 55 E HA -0.155 4.191 4.350 -0.006 0.000 0.192 55 E C 1.887 178.552 176.600 0.109 0.000 0.984 55 E CA 0.739 57.222 56.400 0.138 0.000 0.806 55 E CB 0.087 29.881 29.700 0.156 0.000 0.750 55 E HN 0.363 nan 8.360 nan 0.000 0.458 56 E N 0.132 120.391 120.200 0.098 0.000 2.110 56 E HA -0.128 4.218 4.350 -0.006 0.000 0.193 56 E C 1.777 178.433 176.600 0.094 0.000 0.988 56 E CA 0.366 56.813 56.400 0.078 0.000 0.804 56 E CB -0.394 29.355 29.700 0.081 0.000 0.745 56 E HN 0.257 nan 8.360 nan 0.000 0.458 57 F N 0.462 120.449 119.950 0.062 0.000 2.163 57 F HA -0.047 4.478 4.527 -0.004 0.000 0.297 57 F C 2.018 177.872 175.800 0.091 0.000 1.094 57 F CA 0.941 58.994 58.000 0.088 0.000 1.290 57 F CB -0.174 38.910 39.000 0.140 0.000 1.017 57 F HN -0.069 nan 8.300 nan 0.000 0.483 58 I N 0.588 121.188 120.570 0.051 0.000 2.179 58 I HA -0.295 3.871 4.170 -0.006 0.000 0.242 58 I C 2.573 178.582 176.117 -0.180 0.000 1.088 58 I CA 1.671 62.962 61.300 -0.014 0.000 1.357 58 I CB -0.606 37.510 38.000 0.194 0.000 1.051 58 I HN 0.113 nan 8.210 nan 0.000 0.409 59 K N 1.534 121.830 120.400 -0.173 0.000 1.991 59 K HA -0.254 4.062 4.320 -0.006 0.000 0.212 59 K C 2.203 178.490 176.600 -0.522 0.000 1.049 59 K CA 1.801 57.860 56.287 -0.380 0.000 0.932 59 K CB -0.070 32.261 32.500 -0.281 0.000 0.717 59 K HN 0.074 nan 8.250 nan 0.000 0.441 60 K N 0.233 120.459 120.400 -0.289 0.000 2.020 60 K HA -0.132 4.184 4.320 -0.006 0.000 0.212 60 K C 2.261 178.749 176.600 -0.188 0.000 1.050 60 K CA 2.102 58.294 56.287 -0.159 0.000 0.929 60 K CB -0.150 32.302 32.500 -0.081 0.000 0.714 60 K HN 0.116 nan 8.250 nan 0.000 0.443 61 S N 0.054 115.538 115.700 -0.361 0.000 2.370 61 S HA -0.148 4.319 4.470 -0.006 0.000 0.226 61 S C 1.957 176.455 174.600 -0.170 0.000 1.033 61 S CA 1.854 59.851 58.200 -0.339 0.000 1.011 61 S CB -0.419 62.399 63.200 -0.637 0.000 0.852 61 S HN 0.391 nan 8.310 nan 0.000 0.457 62 T N 1.220 115.660 114.554 -0.190 0.000 2.746 62 T HA -0.097 4.250 4.350 -0.006 0.000 0.267 62 T C 1.490 176.218 174.700 0.048 0.000 1.039 62 T CA 1.279 63.328 62.100 -0.086 0.000 1.142 62 T CB -0.435 68.360 68.868 -0.121 0.000 0.866 62 T HN 0.355 nan 8.240 nan 0.000 0.444 63 Y N 1.619 121.910 120.300 -0.016 0.000 2.181 63 Y HA -0.008 4.539 4.550 -0.005 0.000 0.288 63 Y C 2.585 178.487 175.900 0.003 0.000 1.146 63 Y CA 0.365 58.463 58.100 -0.004 0.000 1.164 63 Y CB -0.673 37.777 38.460 -0.017 0.000 0.982 63 Y HN 0.133 nan 8.280 nan 0.000 0.515 64 R N -0.362 120.225 120.500 0.145 0.000 2.092 64 R HA -0.116 4.220 4.340 -0.006 0.000 0.231 64 R C 2.293 178.645 176.300 0.086 0.000 1.119 64 R CA 1.055 57.210 56.100 0.091 0.000 0.970 64 R CB -0.513 29.812 30.300 0.042 0.000 0.864 64 R HN 0.311 nan 8.270 nan 0.000 0.440 65 L N 0.313 121.581 121.223 0.074 0.000 2.017 65 L HA -0.201 4.136 4.340 -0.006 0.000 0.208 65 L C 2.300 179.237 176.870 0.111 0.000 1.073 65 L CA 1.398 56.285 54.840 0.079 0.000 0.745 65 L CB -0.328 41.767 42.059 0.059 0.000 0.894 65 L HN 0.197 nan 8.230 nan 0.000 0.432 66 I N -0.411 120.238 120.570 0.133 0.000 2.226 66 I HA -0.321 3.846 4.170 -0.006 0.000 0.245 66 I C 2.402 178.606 176.117 0.145 0.000 1.100 66 I CA 1.449 62.837 61.300 0.147 0.000 1.374 66 I CB -0.482 37.620 38.000 0.170 0.000 1.057 66 I HN 0.419 nan 8.210 nan 0.000 0.413 67 D N 0.434 120.923 120.400 0.149 0.000 2.097 67 D HA -0.214 4.422 4.640 -0.006 0.000 0.195 67 D C 2.245 178.655 176.300 0.184 0.000 0.989 67 D CA 1.850 55.970 54.000 0.200 0.000 0.827 67 D CB 0.103 40.997 40.800 0.156 0.000 0.966 67 D HN 0.203 nan 8.370 nan 0.000 0.456 68 S N -0.393 115.373 115.700 0.110 0.000 2.368 68 S HA -0.088 4.378 4.470 -0.006 0.000 0.225 68 S C 2.143 176.743 174.600 0.001 0.000 1.030 68 S CA 1.604 59.829 58.200 0.042 0.000 0.999 68 S CB -0.355 62.877 63.200 0.053 0.000 0.844 68 S HN 0.387 nan 8.310 nan 0.000 0.459 69 A N 0.916 123.782 122.820 0.077 0.000 1.930 69 A HA 0.062 4.379 4.320 -0.006 0.000 0.217 69 A C 2.008 179.621 177.584 0.049 0.000 1.175 69 A CA 1.296 53.415 52.037 0.137 0.000 0.627 69 A CB -0.722 18.420 19.000 0.237 0.000 0.815 69 A HN 0.536 nan 8.150 nan 0.000 0.443 70 L N -0.200 121.043 121.223 0.035 0.000 2.456 70 L HA -0.033 4.303 4.340 -0.006 0.000 0.224 70 L C 1.873 178.640 176.870 -0.170 0.000 1.148 70 L CA 1.444 56.290 54.840 0.011 0.000 0.825 70 L CB -0.323 41.804 42.059 0.113 0.000 0.937 70 L HN 0.322 nan 8.230 nan 0.000 0.450 71 K N -1.146 119.055 120.400 -0.331 0.000 2.418 71 K HA 0.073 4.390 4.320 -0.006 0.000 0.195 71 K C 0.836 177.235 176.600 -0.335 0.000 1.035 71 K CA 0.563 56.580 56.287 -0.450 0.000 1.003 71 K CB 0.164 32.345 32.500 -0.531 0.000 0.793 71 K HN 0.384 nan 8.250 nan 0.000 0.494 72 N N -0.780 117.678 118.700 -0.404 0.000 2.218 72 N HA 0.067 4.803 4.740 -0.006 0.000 0.224 72 N C -0.638 174.559 175.510 -0.522 0.000 1.248 72 N CA 0.316 53.008 53.050 -0.598 0.000 0.875 72 N CB 0.856 38.733 38.487 -1.017 0.000 1.165 72 N HN -0.003 nan 8.380 nan 0.000 0.485 73 Y N -0.765 119.588 120.300 0.089 0.000 2.553 73 Y HA 0.391 4.937 4.550 -0.006 0.000 0.347 73 Y C -0.399 175.663 175.900 0.270 0.000 1.019 73 Y CA -1.547 56.655 58.100 0.170 0.000 1.032 73 Y CB 0.173 38.706 38.460 0.122 0.000 1.284 73 Y HN -0.145 nan 8.280 nan 0.000 0.466 74 W N 1.383 122.799 121.300 0.194 0.000 2.274 74 W HA 0.399 5.055 4.660 -0.007 0.000 0.345 74 W C -0.513 176.099 176.519 0.155 0.000 1.265 74 W CA -0.410 57.019 57.345 0.140 0.000 1.293 74 W CB -0.030 29.493 29.460 0.104 0.000 1.175 74 W HN 0.105 nan 8.180 nan 0.000 0.577 75 V N 5.292 125.385 119.914 0.298 0.000 2.588 75 V HA 0.389 4.505 4.120 -0.006 0.000 0.304 75 V C -0.139 176.086 176.094 0.217 0.000 1.042 75 V CA -1.197 61.243 62.300 0.235 0.000 0.877 75 V CB 1.594 33.529 31.823 0.186 0.000 0.996 75 V HN 0.243 nan 8.190 nan 0.000 0.425 76 I N 4.582 125.280 120.570 0.213 0.000 2.321 76 I HA 0.359 4.526 4.170 -0.006 0.000 0.291 76 I C -0.372 175.857 176.117 0.186 0.000 0.998 76 I CA -0.717 60.711 61.300 0.213 0.000 1.227 76 I CB 1.815 39.944 38.000 0.215 0.000 1.368 76 I HN 0.286 nan 8.210 nan 0.000 0.466 77 V N 5.271 125.298 119.914 0.188 0.000 2.353 77 V HA 0.069 4.185 4.120 -0.006 0.000 0.264 77 V C 0.153 176.352 176.094 0.176 0.000 1.049 77 V CA -0.341 62.063 62.300 0.173 0.000 0.896 77 V CB 1.055 32.982 31.823 0.172 0.000 1.025 77 V HN 0.641 nan 8.190 nan 0.000 0.475 78 D N 4.267 124.762 120.400 0.159 0.000 2.558 78 D HA 0.211 4.847 4.640 -0.006 0.000 0.221 78 D C -0.435 175.942 176.300 0.129 0.000 1.143 78 D CA 0.079 54.170 54.000 0.153 0.000 1.010 78 D CB 0.046 40.931 40.800 0.142 0.000 1.068 78 D HN 0.512 nan 8.370 nan 0.000 0.511 79 D N 0.624 121.104 120.400 0.134 0.000 2.581 79 D HA 0.131 4.768 4.640 -0.006 0.000 0.232 79 D C 1.141 177.511 176.300 0.115 0.000 1.143 79 D CA -0.539 53.533 54.000 0.120 0.000 0.881 79 D CB 2.155 43.034 40.800 0.131 0.000 1.500 79 D HN 0.034 nan 8.370 nan 0.000 0.458 80 T N 0.682 115.292 114.554 0.094 0.000 2.594 80 T HA -0.280 4.067 4.350 -0.006 0.000 0.266 80 T C 0.447 175.221 174.700 0.123 0.000 1.070 80 T CA 1.906 64.054 62.100 0.080 0.000 1.166 80 T CB -0.479 68.435 68.868 0.076 0.000 0.862 80 T HN 0.646 nan 8.240 nan 0.000 0.436 81 N N -0.776 118.033 118.700 0.182 0.000 2.727 81 N HA -0.229 4.507 4.740 -0.006 0.000 0.249 81 N C 0.361 176.027 175.510 0.261 0.000 1.048 81 N CA 0.479 53.666 53.050 0.229 0.000 0.714 81 N CB -1.280 37.327 38.487 0.200 0.000 0.959 81 N HN 0.474 nan 8.380 nan 0.000 0.544 82 Y N -0.192 120.160 120.300 0.087 0.000 2.298 82 Y HA -0.193 4.354 4.550 -0.006 0.000 0.287 82 Y C 0.144 175.990 175.900 -0.090 0.000 1.164 82 Y CA 1.597 59.678 58.100 -0.032 0.000 1.229 82 Y CB 0.136 38.397 38.460 -0.332 0.000 0.977 82 Y HN 0.260 nan 8.280 nan 0.000 0.538 83 Y N -0.228 120.242 120.300 0.282 0.000 2.393 83 Y HA 0.175 4.722 4.550 -0.006 0.000 0.341 83 Y C 1.185 177.175 175.900 0.150 0.000 0.988 83 Y CA -0.631 57.580 58.100 0.184 0.000 1.078 83 Y CB 0.880 39.469 38.460 0.215 0.000 1.203 83 Y HN 0.076 nan 8.280 nan 0.000 0.453 84 N N -0.651 118.199 118.700 0.250 0.000 2.453 84 N HA -0.185 4.551 4.740 -0.006 0.000 0.183 84 N C 1.433 177.152 175.510 0.349 0.000 1.041 84 N CA 1.161 54.370 53.050 0.264 0.000 0.900 84 N CB 0.016 38.622 38.487 0.198 0.000 0.961 84 N HN 0.566 nan 8.380 nan 0.000 0.443 85 S N 0.647 116.526 115.700 0.298 0.000 2.370 85 S HA -0.230 4.237 4.470 -0.006 0.000 0.226 85 S C 1.978 176.677 174.600 0.164 0.000 1.033 85 S CA 1.253 59.572 58.200 0.198 0.000 1.011 85 S CB -0.572 62.714 63.200 0.144 0.000 0.852 85 S HN 0.352 nan 8.310 nan 0.000 0.457 86 M N 1.357 121.098 119.600 0.236 0.000 2.067 86 M HA -0.043 4.434 4.480 -0.006 0.000 0.260 86 M C 2.723 179.129 176.300 0.177 0.000 1.069 86 M CA 1.646 57.089 55.300 0.237 0.000 1.117 86 M CB -0.392 32.394 32.600 0.309 0.000 1.334 86 M HN 0.279 nan 8.290 nan 0.000 0.407 87 R N -0.482 120.143 120.500 0.209 0.000 2.105 87 R HA -0.138 4.198 4.340 -0.006 0.000 0.239 87 R C 2.319 178.679 176.300 0.099 0.000 1.135 87 R CA 1.179 57.391 56.100 0.187 0.000 0.967 87 R CB -0.539 29.911 30.300 0.250 0.000 0.861 87 R HN 0.382 nan 8.270 nan 0.000 0.442 88 R N 1.084 121.633 120.500 0.082 0.000 2.083 88 R HA -0.177 4.160 4.340 -0.006 0.000 0.237 88 R C 1.312 177.428 176.300 -0.307 0.000 1.137 88 R CA 2.085 58.017 56.100 -0.280 0.000 0.951 88 R CB -0.188 29.893 30.300 -0.366 0.000 0.851 88 R HN 0.182 nan 8.270 nan 0.000 0.434 89 D N 0.688 120.955 120.400 -0.222 0.000 2.092 89 D HA -0.185 4.451 4.640 -0.006 0.000 0.193 89 D C 2.083 178.146 176.300 -0.395 0.000 0.994 89 D CA 1.266 55.055 54.000 -0.351 0.000 0.828 89 D CB -0.416 40.145 40.800 -0.398 0.000 0.963 89 D HN 0.245 nan 8.370 nan 0.000 0.450 90 L N 0.536 121.607 121.223 -0.253 0.000 2.013 90 L HA -0.212 4.125 4.340 -0.006 0.000 0.212 90 L C 2.636 179.375 176.870 -0.218 0.000 1.073 90 L CA 0.978 55.718 54.840 -0.167 0.000 0.753 90 L CB -0.479 41.577 42.059 -0.005 0.000 0.890 90 L HN 0.048 nan 8.230 nan 0.000 0.432 91 I N -0.074 120.321 120.570 -0.292 0.000 2.208 91 I HA -0.299 3.867 4.170 -0.006 0.000 0.245 91 I C 2.128 178.025 176.117 -0.367 0.000 1.097 91 I CA 1.157 62.184 61.300 -0.454 0.000 1.363 91 I CB -0.472 37.167 38.000 -0.601 0.000 1.051 91 I HN 0.358 nan 8.210 nan 0.000 0.413 92 N N 0.899 119.369 118.700 -0.383 0.000 2.348 92 N HA -0.134 4.603 4.740 -0.006 0.000 0.185 92 N C 1.756 177.047 175.510 -0.367 0.000 1.019 92 N CA 1.268 54.084 53.050 -0.389 0.000 0.880 92 N CB -0.270 37.992 38.487 -0.376 0.000 0.965 92 N HN 0.429 nan 8.380 nan 0.000 0.437 93 I N 0.364 120.752 120.570 -0.304 0.000 2.406 93 I HA -0.120 4.047 4.170 -0.006 0.000 0.249 93 I C 2.217 178.221 176.117 -0.188 0.000 1.122 93 I CA 0.593 61.743 61.300 -0.250 0.000 1.431 93 I CB -0.156 37.759 38.000 -0.141 0.000 1.087 93 I HN 0.030 nan 8.210 nan 0.000 0.424 94 A N 1.035 123.787 122.820 -0.113 0.000 1.898 94 A HA -0.252 4.065 4.320 -0.006 0.000 0.216 94 A C 2.333 179.852 177.584 -0.108 0.000 1.181 94 A CA 1.953 54.013 52.037 0.038 0.000 0.620 94 A CB -0.494 18.617 19.000 0.184 0.000 0.819 94 A HN 0.359 nan 8.150 nan 0.000 0.442 95 K N 0.249 120.365 120.400 -0.473 0.000 2.063 95 K HA -0.209 4.108 4.320 -0.006 0.000 0.208 95 K C 2.090 178.245 176.600 -0.743 0.000 1.048 95 K CA 1.955 57.486 56.287 -1.260 0.000 0.928 95 K CB -0.227 31.617 32.500 -1.092 0.000 0.713 95 K HN 0.408 nan 8.250 nan 0.000 0.442 96 K N -0.515 119.553 120.400 -0.554 0.000 2.044 96 K HA -0.195 4.122 4.320 -0.006 0.000 0.210 96 K C 0.918 177.204 176.600 -0.523 0.000 1.049 96 K CA 1.794 57.735 56.287 -0.576 0.000 0.927 96 K CB -0.114 31.954 32.500 -0.720 0.000 0.713 96 K HN 0.281 nan 8.250 nan 0.000 0.443 97 Y N 0.330 120.544 120.300 -0.143 0.000 2.524 97 Y HA 0.217 4.763 4.550 -0.006 0.000 0.266 97 Y C 0.062 175.940 175.900 -0.036 0.000 1.180 97 Y CA -0.284 57.769 58.100 -0.078 0.000 1.244 97 Y CB -0.371 38.059 38.460 -0.050 0.000 1.125 97 Y HN 0.212 nan 8.280 nan 0.000 0.524 98 N N 1.573 120.297 118.700 0.039 0.000 2.738 98 N HA -0.186 4.550 4.740 -0.006 0.000 0.249 98 N C -1.090 174.575 175.510 0.258 0.000 1.047 98 N CA 0.121 53.270 53.050 0.166 0.000 0.707 98 N CB -0.378 38.181 38.487 0.121 0.000 0.937 98 N HN 0.140 nan 8.380 nan 0.000 0.545 99 K N 0.951 121.537 120.400 0.310 0.000 2.208 99 K HA 0.344 4.660 4.320 -0.006 0.000 0.247 99 K C 0.245 176.980 176.600 0.225 0.000 0.953 99 K CA -0.729 55.675 56.287 0.195 0.000 0.837 99 K CB 0.691 33.264 32.500 0.121 0.000 1.131 99 K HN 0.144 nan 8.250 nan 0.000 0.431 100 N N 1.362 120.068 118.700 0.011 0.000 2.381 100 N HA 0.038 4.775 4.740 -0.006 0.000 0.241 100 N C -0.324 175.173 175.510 -0.022 0.000 1.279 100 N CA 0.508 53.487 53.050 -0.119 0.000 0.896 100 N CB 0.182 38.516 38.487 -0.256 0.000 1.118 100 N HN 0.460 nan 8.380 nan 0.000 0.438 101 Y N -2.621 117.567 120.300 -0.188 0.000 2.615 101 Y HA 0.759 5.306 4.550 -0.006 0.000 0.341 101 Y C -1.479 174.304 175.900 -0.195 0.000 1.089 101 Y CA -1.511 56.501 58.100 -0.147 0.000 1.049 101 Y CB 0.993 39.439 38.460 -0.023 0.000 1.296 101 Y HN 0.487 nan 8.280 nan 0.000 0.470 102 A N 2.707 125.492 122.820 -0.058 0.000 2.402 102 A HA 0.689 5.006 4.320 -0.006 0.000 0.291 102 A C -1.551 176.143 177.584 0.182 0.000 1.051 102 A CA -0.654 51.314 52.037 -0.115 0.000 0.716 102 A CB 0.635 19.432 19.000 -0.339 0.000 1.223 102 A HN 0.769 nan 8.150 nan 0.000 0.425 103 I N 2.807 123.535 120.570 0.263 0.000 2.395 103 I HA 0.338 4.504 4.170 -0.006 0.000 0.289 103 I C -0.480 175.799 176.117 0.270 0.000 1.023 103 I CA -0.110 61.356 61.300 0.277 0.000 1.350 103 I CB 1.129 39.294 38.000 0.275 0.000 1.409 103 I HN 0.486 nan 8.210 nan 0.000 0.507 104 I N 6.929 127.646 120.570 0.245 0.000 2.411 104 I HA 0.157 4.323 4.170 -0.006 0.000 0.284 104 I C -0.996 175.230 176.117 0.182 0.000 1.012 104 I CA -0.801 60.626 61.300 0.211 0.000 1.119 104 I CB 1.355 39.487 38.000 0.221 0.000 1.261 104 I HN 0.436 nan 8.210 nan 0.000 0.448 105 Y N 8.026 128.336 120.300 0.016 0.000 2.425 105 Y HA 0.458 5.005 4.550 -0.006 0.000 0.347 105 Y C -0.751 175.106 175.900 -0.073 0.000 0.976 105 Y CA -1.082 57.021 58.100 0.004 0.000 1.190 105 Y CB 0.508 38.987 38.460 0.032 0.000 1.136 105 Y HN 0.335 nan 8.280 nan 0.000 0.517 106 L N 7.173 128.373 121.223 -0.039 0.000 2.307 106 L HA 0.540 4.876 4.340 -0.006 0.000 0.282 106 L C -0.338 176.311 176.870 -0.367 0.000 1.051 106 L CA -0.758 53.915 54.840 -0.278 0.000 0.804 106 L CB 1.289 43.201 42.059 -0.244 0.000 1.197 106 L HN 0.529 nan 8.230 nan 0.000 0.431 107 K N 2.171 122.328 120.400 -0.405 0.000 2.444 107 K HA 0.966 5.283 4.320 -0.006 0.000 0.252 107 K C -1.121 175.403 176.600 -0.126 0.000 0.993 107 K CA -0.834 55.260 56.287 -0.321 0.000 0.847 107 K CB 2.740 34.961 32.500 -0.465 0.000 1.340 107 K HN 0.707 nan 8.250 nan 0.000 0.446 108 A N 0.313 123.123 122.820 -0.017 0.000 2.567 108 A HA 0.487 4.804 4.320 -0.006 0.000 0.291 108 A C -1.156 176.503 177.584 0.125 0.000 1.048 108 A CA -0.895 51.160 52.037 0.029 0.000 0.661 108 A CB 0.796 19.807 19.000 0.019 0.000 1.288 108 A HN 0.694 nan 8.150 nan 0.000 0.424 109 S N 0.837 116.579 115.700 0.070 0.000 2.603 109 S HA 0.454 4.921 4.470 -0.006 0.000 0.268 109 S C 1.232 175.772 174.600 -0.100 0.000 1.317 109 S CA -0.308 57.917 58.200 0.041 0.000 1.012 109 S CB 0.749 63.944 63.200 -0.008 0.000 0.926 109 S HN 1.259 nan 8.310 nan 0.000 0.539 110 L N 0.958 121.922 121.223 -0.432 0.000 1.990 110 L HA -0.191 4.146 4.340 -0.006 0.000 0.213 110 L C 1.624 178.347 176.870 -0.244 0.000 1.072 110 L CA 2.529 57.016 54.840 -0.589 0.000 0.755 110 L CB -1.673 39.889 42.059 -0.828 0.000 0.889 110 L HN 0.806 nan 8.230 nan 0.000 0.432 111 D N -0.709 119.585 120.400 -0.177 0.000 2.190 111 D HA -0.191 4.445 4.640 -0.006 0.000 0.200 111 D C 2.154 178.416 176.300 -0.062 0.000 0.992 111 D CA 1.287 55.228 54.000 -0.098 0.000 0.854 111 D CB -0.159 40.597 40.800 -0.073 0.000 0.936 111 D HN 0.277 nan 8.370 nan 0.000 0.462 112 V N 0.509 120.392 119.914 -0.052 0.000 2.407 112 V HA -0.149 3.967 4.120 -0.006 0.000 0.245 112 V C 2.416 178.499 176.094 -0.018 0.000 1.041 112 V CA 0.982 63.267 62.300 -0.024 0.000 1.040 112 V CB -0.589 31.227 31.823 -0.011 0.000 0.671 112 V HN 0.240 nan 8.190 nan 0.000 0.455 113 L N -0.285 120.926 121.223 -0.020 0.000 2.012 113 L HA -0.198 4.139 4.340 -0.006 0.000 0.210 113 L C 2.551 179.412 176.870 -0.015 0.000 1.073 113 L CA 1.442 56.279 54.840 -0.005 0.000 0.748 113 L CB -0.639 41.429 42.059 0.015 0.000 0.891 113 L HN 0.255 nan 8.230 nan 0.000 0.431 114 I N -0.048 120.500 120.570 -0.037 0.000 2.226 114 I HA -0.259 3.907 4.170 -0.006 0.000 0.245 114 I C 2.720 178.825 176.117 -0.019 0.000 1.100 114 I CA 1.577 62.858 61.300 -0.031 0.000 1.374 114 I CB -1.057 36.915 38.000 -0.047 0.000 1.057 114 I HN 0.339 nan 8.210 nan 0.000 0.413 115 R N 0.455 120.943 120.500 -0.019 0.000 2.075 115 R HA -0.082 4.254 4.340 -0.006 0.000 0.232 115 R C 2.385 178.683 176.300 -0.003 0.000 1.126 115 R CA 0.875 56.969 56.100 -0.010 0.000 0.963 115 R CB -0.292 30.003 30.300 -0.010 0.000 0.858 115 R HN 0.421 nan 8.270 nan 0.000 0.435 116 R N 0.545 121.045 120.500 0.000 0.000 2.081 116 R HA -0.120 4.217 4.340 -0.006 0.000 0.235 116 R C 1.982 178.285 176.300 0.006 0.000 1.131 116 R CA 1.543 57.648 56.100 0.007 0.000 0.960 116 R CB -0.543 29.765 30.300 0.013 0.000 0.856 116 R HN 0.228 nan 8.270 nan 0.000 0.436 117 N N 1.161 119.862 118.700 0.002 0.000 2.039 117 N HA -0.121 4.615 4.740 -0.006 0.000 0.193 117 N C 1.794 177.304 175.510 0.000 0.000 1.044 117 N CA 1.261 54.311 53.050 0.000 0.000 0.847 117 N CB -0.165 38.320 38.487 -0.004 0.000 1.030 117 N HN 0.065 nan 8.380 nan 0.000 0.422 118 I N 0.836 121.405 120.570 -0.002 0.000 2.185 118 I HA -0.274 3.892 4.170 -0.006 0.000 0.246 118 I C 1.881 178.000 176.117 0.002 0.000 1.088 118 I CA 1.402 62.701 61.300 -0.001 0.000 1.347 118 I CB -0.314 37.684 38.000 -0.003 0.000 1.041 118 I HN 0.309 nan 8.210 nan 0.000 0.415 119 E N 0.246 120.448 120.200 0.003 0.000 2.409 119 E HA -0.130 4.217 4.350 -0.006 0.000 0.198 119 E C 1.447 178.052 176.600 0.009 0.000 1.024 119 E CA 0.520 56.924 56.400 0.006 0.000 0.861 119 E CB 0.088 29.793 29.700 0.008 0.000 0.788 119 E HN 0.485 nan 8.360 nan 0.000 0.521 120 R N -0.995 119.510 120.500 0.008 0.000 2.543 120 R HA 0.195 4.531 4.340 -0.006 0.000 0.323 120 R C 0.724 177.028 176.300 0.008 0.000 1.002 120 R CA 0.485 56.591 56.100 0.010 0.000 1.106 120 R CB 1.346 31.654 30.300 0.012 0.000 1.280 120 R HN 0.153 nan 8.270 nan 0.000 0.549 121 G N 1.653 110.457 108.800 0.006 0.000 2.163 121 G HA2 -0.282 3.674 3.960 -0.006 0.000 0.213 121 G HA3 -0.282 3.674 3.960 -0.006 0.000 0.213 121 G C 0.050 174.952 174.900 0.003 0.000 0.991 121 G CA -0.033 45.070 45.100 0.005 0.000 0.653 121 G HN 0.377 nan 8.290 nan 0.000 0.518 122 E N -0.273 119.928 120.200 0.001 0.000 2.230 122 E HA -0.244 4.102 4.350 -0.006 0.000 0.206 122 E C 1.493 178.091 176.600 -0.004 0.000 1.309 122 E CA 1.110 57.508 56.400 -0.002 0.000 0.697 122 E CB -0.762 28.937 29.700 -0.001 0.000 1.146 122 E HN 0.786 nan 8.360 nan 0.000 0.363 123 K N -0.260 120.137 120.400 -0.005 0.000 2.439 123 K HA 0.054 4.370 4.320 -0.006 0.000 0.197 123 K C 0.840 177.427 176.600 -0.023 0.000 1.041 123 K CA 0.734 57.015 56.287 -0.010 0.000 0.970 123 K CB 0.283 32.779 32.500 -0.005 0.000 0.773 123 K HN 0.286 nan 8.250 nan 0.000 0.479 124 I N 1.969 122.525 120.570 -0.022 0.000 2.447 124 I HA 0.211 4.377 4.170 -0.006 0.000 0.287 124 I C -2.644 173.462 176.117 -0.019 0.000 1.023 124 I CA -3.063 58.218 61.300 -0.032 0.000 1.083 124 I CB 2.065 40.042 38.000 -0.039 0.000 1.245 124 I HN -0.257 nan 8.210 nan 0.000 0.434 125 P HA 0.097 nan 4.420 nan 0.000 0.265 125 P C 0.103 177.400 177.300 -0.005 0.000 1.193 125 P CA -0.097 63.000 63.100 -0.005 0.000 0.765 125 P CB 0.525 32.227 31.700 0.002 0.000 0.823 126 N N 2.235 120.933 118.700 -0.003 0.000 2.137 126 N HA -0.181 4.555 4.740 -0.006 0.000 0.190 126 N C 1.151 176.662 175.510 0.000 0.000 1.017 126 N CA 1.480 54.527 53.050 -0.004 0.000 0.859 126 N CB -0.305 38.178 38.487 -0.007 0.000 1.002 126 N HN 0.535 nan 8.380 nan 0.000 0.428 127 E N 0.068 120.271 120.200 0.005 0.000 2.204 127 E HA -0.052 4.294 4.350 -0.006 0.000 0.195 127 E C 2.011 178.620 176.600 0.015 0.000 0.990 127 E CA 0.381 56.788 56.400 0.011 0.000 0.821 127 E CB -0.056 29.651 29.700 0.013 0.000 0.750 127 E HN 0.159 nan 8.360 nan 0.000 0.477 128 V N 0.763 120.681 119.914 0.006 0.000 2.407 128 V HA -0.161 3.956 4.120 -0.006 0.000 0.245 128 V C 2.050 178.147 176.094 0.005 0.000 1.041 128 V CA 0.856 63.156 62.300 -0.001 0.000 1.040 128 V CB -0.355 31.454 31.823 -0.023 0.000 0.671 128 V HN 0.249 nan 8.190 nan 0.000 0.455 129 I N 0.492 121.066 120.570 0.008 0.000 2.194 129 I HA -0.270 3.897 4.170 -0.006 0.000 0.246 129 I C 2.442 178.606 176.117 0.078 0.000 1.093 129 I CA 1.860 63.178 61.300 0.030 0.000 1.355 129 I CB -1.101 36.908 38.000 0.016 0.000 1.046 129 I HN 0.372 nan 8.210 nan 0.000 0.413 130 K N 0.683 121.115 120.400 0.053 0.000 2.002 130 K HA -0.236 4.080 4.320 -0.006 0.000 0.209 130 K C 2.160 178.838 176.600 0.131 0.000 1.048 130 K CA 1.588 57.916 56.287 0.068 0.000 0.930 130 K CB -0.167 32.348 32.500 0.025 0.000 0.714 130 K HN -0.010 nan 8.250 nan 0.000 0.438 131 K N 1.231 121.687 120.400 0.093 0.000 2.097 131 K HA -0.068 4.248 4.320 -0.006 0.000 0.206 131 K C 1.871 178.558 176.600 0.144 0.000 1.049 131 K CA 1.525 57.873 56.287 0.102 0.000 0.933 131 K CB -0.119 32.418 32.500 0.061 0.000 0.717 131 K HN 0.082 nan 8.250 nan 0.000 0.442 132 M N -1.018 118.658 119.600 0.127 0.000 2.213 132 M HA -0.169 4.308 4.480 -0.006 0.000 0.263 132 M C 1.834 178.327 176.300 0.321 0.000 1.062 132 M CA 1.657 57.070 55.300 0.188 0.000 1.105 132 M CB -0.359 32.274 32.600 0.054 0.000 1.385 132 M HN 0.212 nan 8.290 nan 0.000 0.417 133 Y N 1.254 121.637 120.300 0.138 0.000 2.184 133 Y HA -0.209 4.338 4.550 -0.006 0.000 0.290 133 Y C 2.063 178.051 175.900 0.147 0.000 1.129 133 Y CA 1.843 60.026 58.100 0.137 0.000 1.144 133 Y CB -0.056 38.451 38.460 0.079 0.000 0.995 133 Y HN 0.220 nan 8.280 nan 0.000 0.513 134 E N -0.209 120.184 120.200 0.322 0.000 2.160 134 E HA -0.204 4.143 4.350 -0.006 0.000 0.195 134 E C 1.699 178.362 176.600 0.105 0.000 0.991 134 E CA 1.172 57.688 56.400 0.192 0.000 0.810 134 E CB -0.039 29.758 29.700 0.162 0.000 0.742 134 E HN 0.235 nan 8.360 nan 0.000 0.466 135 K N 0.092 120.585 120.400 0.155 0.000 2.353 135 K HA 0.081 4.398 4.320 -0.006 0.000 0.195 135 K C 0.056 176.697 176.600 0.069 0.000 1.031 135 K CA -0.254 56.115 56.287 0.136 0.000 1.079 135 K CB 0.105 32.726 32.500 0.201 0.000 0.857 135 K HN 0.032 nan 8.250 nan 0.000 0.535 136 F N 3.207 123.057 119.950 -0.165 0.000 2.543 136 F HA 0.009 4.533 4.527 -0.005 0.000 0.375 136 F C 0.061 175.595 175.800 -0.442 0.000 1.075 136 F CA -0.529 57.143 58.000 -0.546 0.000 1.225 136 F CB 0.311 39.047 39.000 -0.440 0.000 1.099 136 F HN -0.090 nan 8.300 nan 0.000 0.561 137 D N 5.899 125.673 120.400 -1.043 0.000 2.274 137 D HA 0.077 4.713 4.640 -0.006 0.000 0.239 137 D C -0.216 175.181 176.300 -1.506 0.000 1.104 137 D CA -0.172 53.249 54.000 -0.965 0.000 0.840 137 D CB 1.092 41.552 40.800 -0.567 0.000 1.100 137 D HN 0.684 nan 8.370 nan 0.000 0.477 138 E N 2.697 122.211 120.200 -1.144 0.000 2.343 138 E HA 0.362 4.708 4.350 -0.006 0.000 0.269 138 E C -2.410 173.755 176.600 -0.724 0.000 1.047 138 E CA -1.587 54.144 56.400 -1.115 0.000 0.874 138 E CB 0.931 30.265 29.700 -0.610 0.000 1.033 138 E HN 0.081 nan 8.360 nan 0.000 0.409 139 P HA 0.114 nan 4.420 nan 0.000 0.274 139 P C 0.610 177.737 177.300 -0.287 0.000 1.246 139 P CA 0.555 63.422 63.100 -0.390 0.000 0.795 139 P CB 0.798 32.343 31.700 -0.259 0.000 1.006 140 G N 0.782 109.419 108.800 -0.272 0.000 2.176 140 G HA2 -0.301 3.655 3.960 -0.006 0.000 0.253 140 G HA3 -0.301 3.655 3.960 -0.006 0.000 0.253 140 G C 1.149 175.885 174.900 -0.274 0.000 0.979 140 G CA 0.521 45.473 45.100 -0.246 0.000 0.641 140 G HN 0.653 nan 8.290 nan 0.000 0.530 141 K N 0.828 121.041 120.400 -0.311 0.000 2.152 141 K HA -0.117 4.200 4.320 -0.006 0.000 0.206 141 K C 2.096 178.488 176.600 -0.348 0.000 1.048 141 K CA 1.966 58.071 56.287 -0.303 0.000 0.933 141 K CB -0.112 32.192 32.500 -0.326 0.000 0.721 141 K HN 0.545 nan 8.250 nan 0.000 0.447 142 K N -1.706 118.400 120.400 -0.491 0.000 2.550 142 K HA 0.075 4.392 4.320 -0.006 0.000 0.205 142 K C -0.576 175.530 176.600 -0.824 0.000 1.429 142 K CA -0.202 55.667 56.287 -0.696 0.000 0.997 142 K CB 0.582 32.537 32.500 -0.910 0.000 1.328 142 K HN -0.055 nan 8.250 nan 0.000 0.546 143 Y N 0.635 120.644 120.300 -0.485 0.000 2.446 143 Y HA 0.293 4.840 4.550 -0.006 0.000 0.345 143 Y C 0.740 176.293 175.900 -0.578 0.000 0.984 143 Y CA -1.263 56.451 58.100 -0.642 0.000 1.058 143 Y CB 1.717 39.364 38.460 -1.355 0.000 1.220 143 Y HN -0.224 nan 8.280 nan 0.000 0.455 144 K N 2.653 122.964 120.400 -0.147 0.000 2.063 144 K HA -0.151 4.166 4.320 -0.006 0.000 0.208 144 K C 1.678 178.284 176.600 0.010 0.000 1.048 144 K CA 2.268 58.530 56.287 -0.043 0.000 0.928 144 K CB -0.448 32.085 32.500 0.056 0.000 0.713 144 K HN 0.898 nan 8.250 nan 0.000 0.442 145 W N -0.058 121.336 121.300 0.157 0.000 2.424 145 W HA -0.088 4.568 4.660 -0.006 0.000 0.264 145 W C 0.483 177.131 176.519 0.214 0.000 1.229 145 W CA 0.928 58.384 57.345 0.186 0.000 1.208 145 W CB -0.596 28.948 29.460 0.139 0.000 1.127 145 W HN 0.179 nan 8.180 nan 0.000 0.588 146 D N 0.819 121.037 120.400 -0.304 0.000 2.339 146 D HA 0.022 4.659 4.640 -0.006 0.000 0.217 146 D C -0.230 176.027 176.300 -0.071 0.000 1.050 146 D CA 0.146 54.001 54.000 -0.243 0.000 0.856 146 D CB 0.033 40.424 40.800 -0.681 0.000 0.922 146 D HN 0.117 nan 8.370 nan 0.000 0.518 147 E N 1.087 121.274 120.200 -0.022 0.000 2.313 147 E HA 0.239 4.585 4.350 -0.006 0.000 0.276 147 E C -2.224 174.425 176.600 0.083 0.000 1.031 147 E CA -1.889 54.508 56.400 -0.004 0.000 0.857 147 E CB 0.947 30.638 29.700 -0.015 0.000 1.040 147 E HN 0.134 nan 8.360 nan 0.000 0.408 148 P HA -0.078 nan 4.420 nan 0.000 0.267 148 P C -0.320 177.085 177.300 0.176 0.000 1.205 148 P CA 0.304 63.497 63.100 0.155 0.000 0.765 148 P CB 0.345 32.141 31.700 0.159 0.000 0.828 149 F N 3.738 123.714 119.950 0.044 0.000 2.146 149 F HA 0.000 4.524 4.527 -0.006 0.000 0.298 149 F C 0.410 176.230 175.800 0.034 0.000 1.096 149 F CA 1.172 59.183 58.000 0.018 0.000 1.275 149 F CB 0.311 39.320 39.000 0.014 0.000 1.008 149 F HN 0.136 nan 8.300 nan 0.000 0.480 150 L N 1.143 122.409 121.223 0.071 0.000 2.401 150 L HA 0.420 4.757 4.340 -0.006 0.000 0.266 150 L C -0.898 175.988 176.870 0.026 0.000 0.991 150 L CA -0.843 53.975 54.840 -0.037 0.000 0.818 150 L CB 2.560 44.638 42.059 0.031 0.000 1.321 150 L HN -0.197 nan 8.230 nan 0.000 0.413 151 I N 4.080 124.631 120.570 -0.032 0.000 2.378 151 I HA 0.403 4.569 4.170 -0.006 0.000 0.291 151 I C -0.686 175.356 176.117 -0.125 0.000 0.992 151 I CA -0.609 60.656 61.300 -0.059 0.000 1.154 151 I CB 1.945 39.915 38.000 -0.050 0.000 1.315 151 I HN 0.316 nan 8.210 nan 0.000 0.448 152 I N 5.041 125.495 120.570 -0.193 0.000 2.411 152 I HA 0.186 4.352 4.170 -0.006 0.000 0.284 152 I C -0.323 175.665 176.117 -0.215 0.000 1.012 152 I CA -0.362 60.823 61.300 -0.192 0.000 1.119 152 I CB 1.494 39.346 38.000 -0.246 0.000 1.261 152 I HN 0.517 nan 8.210 nan 0.000 0.448 153 D N 5.313 125.621 120.400 -0.154 0.000 2.422 153 D HA 0.074 4.711 4.640 -0.006 0.000 0.227 153 D C 1.323 177.574 176.300 -0.082 0.000 1.190 153 D CA -0.094 53.831 54.000 -0.125 0.000 0.905 153 D CB 0.991 41.735 40.800 -0.094 0.000 1.034 153 D HN 0.629 nan 8.370 nan 0.000 0.507 154 T N -0.072 114.436 114.554 -0.077 0.000 3.163 154 T HA -0.099 4.247 4.350 -0.006 0.000 0.260 154 T C 1.604 176.303 174.700 -0.001 0.000 1.156 154 T CA 0.626 62.712 62.100 -0.024 0.000 1.072 154 T CB -0.009 68.851 68.868 -0.014 0.000 0.937 154 T HN 0.249 nan 8.240 nan 0.000 0.528 155 T N 0.791 115.335 114.554 -0.017 0.000 3.014 155 T HA 0.161 4.508 4.350 -0.006 0.000 0.263 155 T C 0.747 175.445 174.700 -0.004 0.000 1.078 155 T CA 0.472 62.568 62.100 -0.006 0.000 1.135 155 T CB -0.044 68.817 68.868 -0.011 0.000 0.895 155 T HN 0.497 nan 8.240 nan 0.000 0.480 156 K N 1.372 121.764 120.400 -0.014 0.000 2.148 156 K HA 0.334 4.651 4.320 -0.006 0.000 0.239 156 K C -0.527 176.070 176.600 -0.004 0.000 1.018 156 K CA -0.938 55.342 56.287 -0.011 0.000 0.923 156 K CB 0.477 32.964 32.500 -0.023 0.000 1.117 156 K HN -0.003 nan 8.250 nan 0.000 0.477 157 D N 0.953 121.352 120.400 -0.002 0.000 2.400 157 D HA 0.101 4.738 4.640 -0.006 0.000 0.238 157 D C -0.281 176.001 176.300 -0.030 0.000 1.157 157 D CA 0.370 54.373 54.000 0.006 0.000 0.889 157 D CB 0.472 41.279 40.800 0.013 0.000 1.199 157 D HN 0.238 nan 8.370 nan 0.000 0.436 158 I N 1.426 121.968 120.570 -0.047 0.000 2.378 158 I HA 0.077 4.244 4.170 -0.006 0.000 0.291 158 I C 0.039 176.035 176.117 -0.203 0.000 0.992 158 I CA -0.818 60.356 61.300 -0.210 0.000 1.154 158 I CB 1.655 39.379 38.000 -0.460 0.000 1.315 158 I HN 0.095 nan 8.210 nan 0.000 0.448 159 D N 5.987 126.280 120.400 -0.178 0.000 2.422 159 D HA 0.152 4.789 4.640 -0.006 0.000 0.227 159 D C 0.488 176.729 176.300 -0.099 0.000 1.190 159 D CA 0.006 53.962 54.000 -0.073 0.000 0.905 159 D CB 0.427 41.206 40.800 -0.037 0.000 1.034 159 D HN 0.290 nan 8.370 nan 0.000 0.507 160 F N 2.116 122.076 119.950 0.016 0.000 2.367 160 F HA 0.033 4.557 4.527 -0.005 0.000 0.298 160 F C 2.002 177.806 175.800 0.007 0.000 1.094 160 F CA 0.466 58.465 58.000 -0.002 0.000 1.409 160 F CB -0.230 38.741 39.000 -0.048 0.000 1.064 160 F HN 0.388 nan 8.300 nan 0.000 0.528 161 N N -0.011 118.791 118.700 0.169 0.000 2.104 161 N HA -0.235 4.501 4.740 -0.006 0.000 0.190 161 N C 1.971 177.532 175.510 0.086 0.000 1.024 161 N CA 1.227 54.339 53.050 0.103 0.000 0.853 161 N CB -0.257 38.270 38.487 0.068 0.000 1.008 161 N HN 0.335 nan 8.380 nan 0.000 0.424 162 E N 1.516 121.754 120.200 0.063 0.000 2.031 162 E HA -0.197 4.150 4.350 -0.006 0.000 0.193 162 E C 1.981 178.624 176.600 0.073 0.000 0.994 162 E CA 1.034 57.462 56.400 0.046 0.000 0.800 162 E CB -0.079 29.628 29.700 0.011 0.000 0.752 162 E HN 0.349 nan 8.360 nan 0.000 0.447 163 I N 1.391 122.007 120.570 0.077 0.000 2.163 163 I HA -0.306 3.860 4.170 -0.006 0.000 0.243 163 I C 2.729 178.973 176.117 0.212 0.000 1.085 163 I CA 1.332 62.718 61.300 0.143 0.000 1.347 163 I CB -0.412 37.673 38.000 0.142 0.000 1.044 163 I HN 0.182 nan 8.210 nan 0.000 0.408 164 A N 0.544 123.477 122.820 0.189 0.000 1.877 164 A HA -0.274 4.042 4.320 -0.006 0.000 0.216 164 A C 2.385 180.073 177.584 0.174 0.000 1.186 164 A CA 1.983 54.127 52.037 0.179 0.000 0.620 164 A CB -0.639 18.425 19.000 0.107 0.000 0.822 164 A HN 0.345 nan 8.150 nan 0.000 0.443 165 K N 0.033 120.513 120.400 0.133 0.000 2.032 165 K HA -0.263 4.053 4.320 -0.006 0.000 0.218 165 K C 1.960 178.657 176.600 0.162 0.000 1.054 165 K CA 2.128 58.487 56.287 0.121 0.000 0.941 165 K CB -0.204 32.348 32.500 0.086 0.000 0.720 165 K HN 0.474 nan 8.250 nan 0.000 0.449 166 K N 0.378 120.893 120.400 0.192 0.000 2.148 166 K HA -0.125 4.191 4.320 -0.006 0.000 0.204 166 K C 2.279 179.104 176.600 0.375 0.000 1.050 166 K CA 1.071 57.523 56.287 0.275 0.000 0.942 166 K CB -0.209 32.447 32.500 0.260 0.000 0.724 166 K HN 0.251 nan 8.250 nan 0.000 0.446 167 L N 0.852 122.294 121.223 0.365 0.000 2.156 167 L HA -0.074 4.263 4.340 -0.006 0.000 0.208 167 L C 2.397 179.461 176.870 0.323 0.000 1.095 167 L CA 0.798 55.817 54.840 0.298 0.000 0.770 167 L CB -0.307 41.999 42.059 0.412 0.000 0.914 167 L HN 0.065 nan 8.230 nan 0.000 0.439 168 I N -0.573 120.202 120.570 0.343 0.000 2.353 168 I HA -0.215 3.952 4.170 -0.006 0.000 0.248 168 I C 2.347 178.583 176.117 0.198 0.000 1.119 168 I CA 1.042 62.535 61.300 0.322 0.000 1.417 168 I CB -0.185 37.937 38.000 0.203 0.000 1.078 168 I HN 0.264 nan 8.210 nan 0.000 0.421 169 E N 0.950 121.245 120.200 0.159 0.000 2.051 169 E HA -0.292 4.054 4.350 -0.006 0.000 0.192 169 E C 2.124 178.770 176.600 0.076 0.000 0.991 169 E CA 1.323 57.792 56.400 0.114 0.000 0.799 169 E CB -0.079 29.694 29.700 0.123 0.000 0.748 169 E HN 0.333 nan 8.360 nan 0.000 0.449 170 K N 0.881 121.313 120.400 0.055 0.000 2.009 170 K HA -0.180 4.136 4.320 -0.006 0.000 0.210 170 K C 2.371 178.891 176.600 -0.133 0.000 1.049 170 K CA 1.762 57.987 56.287 -0.103 0.000 0.929 170 K CB -0.129 32.134 32.500 -0.396 0.000 0.714 170 K HN 0.105 nan 8.250 nan 0.000 0.440 171 S N 0.693 116.331 115.700 -0.103 0.000 2.407 171 S HA -0.222 4.244 4.470 -0.006 0.000 0.235 171 S C 1.721 176.309 174.600 -0.020 0.000 1.036 171 S CA 1.549 59.686 58.200 -0.105 0.000 1.013 171 S CB -0.323 62.895 63.200 0.030 0.000 0.820 171 S HN 0.336 nan 8.310 nan 0.000 0.476 172 K N 1.105 121.521 120.400 0.026 0.000 2.228 172 K HA 0.131 4.448 4.320 -0.006 0.000 0.202 172 K C 0.896 177.499 176.600 0.004 0.000 1.051 172 K CA 0.457 56.764 56.287 0.033 0.000 0.960 172 K CB 0.003 32.535 32.500 0.053 0.000 0.743 172 K HN 0.609 nan 8.250 nan 0.000 0.458 173 E N 1.129 121.316 120.200 -0.022 0.000 2.428 173 E HA -0.000 4.346 4.350 -0.006 0.000 0.257 173 E C 0.008 176.582 176.600 -0.043 0.000 1.197 173 E CA -0.171 56.209 56.400 -0.033 0.000 0.974 173 E CB 0.544 30.211 29.700 -0.055 0.000 0.976 173 E HN 0.070 nan 8.360 nan 0.000 0.463 174 I N 1.199 121.745 120.570 -0.039 0.000 2.396 174 I HA 0.334 4.501 4.170 -0.006 0.000 0.292 174 I C -2.520 173.550 176.117 -0.078 0.000 0.999 174 I CA -2.238 59.041 61.300 -0.035 0.000 1.310 174 I CB 0.630 38.626 38.000 -0.007 0.000 1.404 174 I HN 0.229 nan 8.210 nan 0.000 0.496 175 P HA 0.400 nan 4.420 nan 0.000 0.278 175 P C -1.268 175.864 177.300 -0.279 0.000 1.238 175 P CA -0.397 62.563 63.100 -0.233 0.000 0.794 175 P CB 0.555 32.160 31.700 -0.158 0.000 0.955 176 K N 2.587 122.695 120.400 -0.486 0.000 2.640 176 K HA 0.365 4.682 4.320 -0.006 0.000 0.245 176 K C -0.930 175.462 176.600 -0.347 0.000 0.962 176 K CA -0.318 55.800 56.287 -0.280 0.000 0.896 176 K CB 0.838 33.260 32.500 -0.128 0.000 1.147 176 K HN 0.332 nan 8.250 nan 0.000 0.445 189 N N 1.896 120.594 118.700 -0.004 0.000 2.258 189 N HA -0.136 4.601 4.740 -0.006 0.000 0.187 189 N C 1.447 176.931 175.510 -0.044 0.000 1.012 189 N CA 0.813 53.850 53.050 -0.021 0.000 0.870 189 N CB 0.171 38.654 38.487 -0.007 0.000 0.977 189 N HN 0.631 nan 8.380 nan 0.000 0.434 190 I N 0.214 120.765 120.570 -0.031 0.000 2.406 190 I HA -0.067 4.099 4.170 -0.006 0.000 0.249 190 I C 2.275 178.362 176.117 -0.050 0.000 1.122 190 I CA 0.750 62.030 61.300 -0.034 0.000 1.431 190 I CB -0.522 37.466 38.000 -0.019 0.000 1.087 190 I HN -0.036 nan 8.210 nan 0.000 0.424 191 S N 0.269 115.943 115.700 -0.044 0.000 2.370 191 S HA -0.217 4.249 4.470 -0.006 0.000 0.226 191 S C 1.740 176.288 174.600 -0.086 0.000 1.033 191 S CA 1.985 60.158 58.200 -0.046 0.000 1.011 191 S CB -0.378 62.813 63.200 -0.015 0.000 0.852 191 S HN 0.493 nan 8.310 nan 0.000 0.457 192 D N 0.815 121.118 120.400 -0.162 0.000 2.097 192 D HA -0.070 4.566 4.640 -0.006 0.000 0.197 192 D C 1.937 177.974 176.300 -0.438 0.000 0.984 192 D CA 0.985 54.708 54.000 -0.461 0.000 0.826 192 D CB -0.425 40.007 40.800 -0.614 0.000 0.973 192 D HN 0.484 nan 8.370 nan 0.000 0.460 193 K N 0.614 120.873 120.400 -0.236 0.000 2.103 193 K HA -0.123 4.194 4.320 -0.006 0.000 0.207 193 K C 2.083 178.633 176.600 -0.083 0.000 1.048 193 K CA 0.940 57.149 56.287 -0.130 0.000 0.930 193 K CB -0.129 32.336 32.500 -0.058 0.000 0.716 193 K HN 0.104 nan 8.250 nan 0.000 0.444 194 I N 0.664 121.187 120.570 -0.079 0.000 2.333 194 I HA -0.185 3.981 4.170 -0.006 0.000 0.246 194 I C 2.011 178.088 176.117 -0.065 0.000 1.106 194 I CA 1.240 62.509 61.300 -0.052 0.000 1.411 194 I CB -0.223 37.749 38.000 -0.047 0.000 1.082 194 I HN 0.275 nan 8.210 nan 0.000 0.420 195 D N 1.012 121.378 120.400 -0.056 0.000 2.117 195 D HA -0.244 4.393 4.640 -0.006 0.000 0.197 195 D C 2.197 178.522 176.300 0.042 0.000 0.987 195 D CA 1.425 55.435 54.000 0.018 0.000 0.829 195 D CB 0.102 40.993 40.800 0.152 0.000 0.961 195 D HN 0.062 nan 8.370 nan 0.000 0.460 196 K N -0.109 120.296 120.400 0.008 0.000 1.984 196 K HA -0.140 4.177 4.320 -0.006 0.000 0.209 196 K C 1.949 178.558 176.600 0.015 0.000 1.046 196 K CA 1.209 57.527 56.287 0.051 0.000 0.934 196 K CB 0.084 32.584 32.500 0.001 0.000 0.717 196 K HN 0.060 nan 8.250 nan 0.000 0.438 197 E N 0.015 120.225 120.200 0.018 0.000 2.150 197 E HA -0.121 4.226 4.350 -0.006 0.000 0.193 197 E C 2.026 178.647 176.600 0.035 0.000 0.985 197 E CA 1.688 58.137 56.400 0.081 0.000 0.814 197 E CB -0.427 29.347 29.700 0.123 0.000 0.752 197 E HN 0.562 nan 8.360 nan 0.000 0.466 198 T N -0.605 113.873 114.554 -0.126 0.000 2.867 198 T HA -0.114 4.233 4.350 -0.006 0.000 0.268 198 T C 2.001 176.600 174.700 -0.167 0.000 1.057 198 T CA 1.071 62.922 62.100 -0.415 0.000 1.136 198 T CB -0.022 68.310 68.868 -0.894 0.000 0.874 198 T HN 0.064 nan 8.240 nan 0.000 0.466 199 R N 1.448 121.892 120.500 -0.093 0.000 2.062 199 R HA -0.035 4.301 4.340 -0.006 0.000 0.231 199 R C 2.466 178.734 176.300 -0.053 0.000 1.136 199 R CA 1.319 57.386 56.100 -0.056 0.000 0.948 199 R CB -0.181 30.069 30.300 -0.084 0.000 0.845 199 R HN 0.376 nan 8.270 nan 0.000 0.430 200 K N 0.312 120.658 120.400 -0.091 0.000 2.032 200 K HA -0.150 4.166 4.320 -0.006 0.000 0.209 200 K C 2.166 178.653 176.600 -0.189 0.000 1.048 200 K CA 1.953 58.093 56.287 -0.245 0.000 0.927 200 K CB -0.242 32.029 32.500 -0.383 0.000 0.712 200 K HN 0.252 nan 8.250 nan 0.000 0.441 201 I N 0.492 121.114 120.570 0.087 0.000 2.099 201 I HA -0.302 3.865 4.170 -0.006 0.000 0.239 201 I C 2.316 178.639 176.117 0.342 0.000 1.066 201 I CA 1.113 62.615 61.300 0.336 0.000 1.324 201 I CB -0.553 37.774 38.000 0.544 0.000 1.037 201 I HN -0.060 nan 8.210 nan 0.000 0.401 202 V N 0.700 120.795 119.914 0.302 0.000 2.317 202 V HA -0.346 3.770 4.120 -0.006 0.000 0.251 202 V C 2.584 178.760 176.094 0.136 0.000 1.065 202 V CA 2.495 64.917 62.300 0.204 0.000 1.049 202 V CB -0.522 31.405 31.823 0.174 0.000 0.651 202 V HN 0.425 nan 8.190 nan 0.000 0.450 203 S N -1.050 114.684 115.700 0.056 0.000 2.383 203 S HA -0.196 4.270 4.470 -0.006 0.000 0.227 203 S C 1.933 176.534 174.600 0.002 0.000 1.026 203 S CA 1.426 59.625 58.200 -0.003 0.000 0.981 203 S CB -0.203 62.947 63.200 -0.083 0.000 0.818 203 S HN 0.716 nan 8.310 nan 0.000 0.472 204 E N 0.339 120.544 120.200 0.008 0.000 2.106 204 E HA -0.105 4.241 4.350 -0.006 0.000 0.192 204 E C 1.499 178.115 176.600 0.026 0.000 0.984 204 E CA 1.064 57.465 56.400 0.002 0.000 0.806 204 E CB -0.212 29.510 29.700 0.036 0.000 0.750 204 E HN 0.566 nan 8.360 nan 0.000 0.458 205 Y N 0.530 120.837 120.300 0.012 0.000 2.089 205 Y HA -0.014 4.533 4.550 -0.005 0.000 0.282 205 Y C 0.730 176.630 175.900 0.000 0.000 1.139 205 Y CA 0.916 59.018 58.100 0.005 0.000 1.123 205 Y CB -0.128 38.322 38.460 -0.015 0.000 0.980 205 Y HN -0.031 nan 8.280 nan 0.000 0.493 206 I N 1.363 122.032 120.570 0.164 0.000 2.598 206 I HA -0.092 4.074 4.170 -0.006 0.000 0.284 206 I C 0.601 176.744 176.117 0.043 0.000 1.140 206 I CA 0.745 62.094 61.300 0.081 0.000 1.420 206 I CB 0.380 38.414 38.000 0.058 0.000 1.387 206 I HN 0.434 nan 8.210 nan 0.000 0.553 207 K N 2.348 122.762 120.400 0.024 0.000 7.838 207 K HA -0.203 4.114 4.320 -0.006 0.000 0.376 207 K C 1.577 178.174 176.600 -0.004 0.000 1.124 207 K CA 0.868 57.158 56.287 0.005 0.000 1.571 207 K CB -1.345 31.152 32.500 -0.005 0.000 0.514 207 K HN 0.660 nan 8.250 nan 0.000 0.690 208 S N 1.582 117.267 115.700 -0.025 0.000 2.399 208 S HA -0.100 4.366 4.470 -0.006 0.000 0.231 208 S C 1.188 175.763 174.600 -0.041 0.000 1.022 208 S CA 1.504 59.675 58.200 -0.048 0.000 0.983 208 S CB -0.140 62.995 63.200 -0.108 0.000 0.803 208 S HN 0.374 nan 8.310 nan 0.000 0.480 209 K N 0.340 120.726 120.400 -0.022 0.000 2.440 209 K HA 0.304 4.620 4.320 -0.006 0.000 0.206 209 K C -0.305 176.307 176.600 0.021 0.000 1.025 209 K CA -0.274 56.015 56.287 0.004 0.000 1.135 209 K CB 0.265 32.785 32.500 0.032 0.000 0.856 209 K HN 0.106 nan 8.250 nan 0.000 0.502 210 K N 0.886 121.296 120.400 0.016 0.000 2.960 210 K HA -0.186 4.130 4.320 -0.006 0.000 0.259 210 K C -0.378 176.237 176.600 0.026 0.000 1.025 210 K CA 0.232 56.529 56.287 0.018 0.000 0.756 210 K CB -1.331 31.176 32.500 0.012 0.000 1.221 210 K HN 0.093 nan 8.250 nan 0.000 0.483 211 L N 1.200 122.446 121.223 0.039 0.000 2.605 211 L HA -0.105 4.231 4.340 -0.006 0.000 0.296 211 L C 1.266 178.157 176.870 0.034 0.000 1.255 211 L CA 0.874 55.741 54.840 0.045 0.000 0.879 211 L CB -0.190 41.905 42.059 0.060 0.000 1.124 211 L HN 0.352 nan 8.230 nan 0.000 0.507 212 D N 2.264 122.684 120.400 0.033 0.000 2.433 212 D HA 0.147 4.784 4.640 -0.006 0.000 0.255 212 D C 0.880 177.196 176.300 0.028 0.000 1.226 212 D CA -0.282 53.734 54.000 0.027 0.000 1.015 212 D CB 0.597 41.412 40.800 0.025 0.000 1.091 212 D HN 0.380 nan 8.370 nan 0.000 0.527 213 K N -0.566 119.847 120.400 0.023 0.000 1.978 213 K HA -0.162 4.155 4.320 -0.006 0.000 0.214 213 K C 1.525 178.140 176.600 0.025 0.000 1.049 213 K CA 1.835 58.134 56.287 0.021 0.000 0.939 213 K CB -0.328 32.182 32.500 0.016 0.000 0.721 213 K HN 0.500 nan 8.250 nan 0.000 0.441 214 D N 0.634 121.051 120.400 0.027 0.000 2.178 214 D HA -0.129 4.508 4.640 -0.006 0.000 0.201 214 D C 1.822 178.149 176.300 0.045 0.000 0.980 214 D CA 1.035 55.055 54.000 0.033 0.000 0.842 214 D CB 0.092 40.911 40.800 0.032 0.000 0.948 214 D HN 0.229 nan 8.370 nan 0.000 0.472 215 K N 0.517 120.948 120.400 0.051 0.000 2.063 215 K HA -0.123 4.193 4.320 -0.006 0.000 0.208 215 K C 2.319 178.950 176.600 0.051 0.000 1.048 215 K CA 0.709 57.038 56.287 0.070 0.000 0.928 215 K CB -0.061 32.481 32.500 0.070 0.000 0.713 215 K HN 0.171 nan 8.250 nan 0.000 0.442 216 I N 1.633 122.225 120.570 0.037 0.000 2.226 216 I HA -0.305 3.861 4.170 -0.006 0.000 0.245 216 I C 2.170 178.295 176.117 0.014 0.000 1.100 216 I CA 1.239 62.554 61.300 0.025 0.000 1.374 216 I CB -0.210 37.805 38.000 0.024 0.000 1.057 216 I HN 0.096 nan 8.210 nan 0.000 0.413 217 K N 0.825 121.236 120.400 0.018 0.000 2.032 217 K HA -0.208 4.108 4.320 -0.006 0.000 0.209 217 K C 1.899 178.500 176.600 0.003 0.000 1.048 217 K CA 1.553 57.849 56.287 0.015 0.000 0.927 217 K CB -0.620 31.892 32.500 0.021 0.000 0.712 217 K HN 0.441 nan 8.250 nan 0.000 0.441 218 E N 0.825 121.030 120.200 0.009 0.000 2.033 218 E HA -0.173 4.173 4.350 -0.006 0.000 0.199 218 E C 2.135 178.648 176.600 -0.146 0.000 1.011 218 E CA 1.461 57.848 56.400 -0.023 0.000 0.815 218 E CB -0.179 29.567 29.700 0.076 0.000 0.755 218 E HN -0.025 nan 8.360 nan 0.000 0.451 219 V N 0.691 120.521 119.914 -0.140 0.000 2.380 219 V HA -0.260 3.857 4.120 -0.006 0.000 0.251 219 V C 2.245 178.284 176.094 -0.092 0.000 1.063 219 V CA 1.397 63.584 62.300 -0.187 0.000 1.055 219 V CB -0.314 31.444 31.823 -0.107 0.000 0.657 219 V HN 0.154 nan 8.190 nan 0.000 0.455 220 V N -0.397 119.496 119.914 -0.035 0.000 2.270 220 V HA -0.234 3.883 4.120 -0.006 0.000 0.245 220 V C 2.519 178.618 176.094 0.009 0.000 1.043 220 V CA 2.188 64.491 62.300 0.005 0.000 1.014 220 V CB -0.603 31.228 31.823 0.014 0.000 0.645 220 V HN 0.554 nan 8.190 nan 0.000 0.447 221 E N 0.233 120.429 120.200 -0.007 0.000 2.085 221 E HA -0.217 4.129 4.350 -0.006 0.000 0.194 221 E C 2.084 178.682 176.600 -0.004 0.000 0.994 221 E CA 1.357 57.758 56.400 0.002 0.000 0.801 221 E CB -0.486 29.214 29.700 -0.000 0.000 0.743 221 E HN 0.478 nan 8.360 nan 0.000 0.453 222 L N 0.205 121.383 121.223 -0.074 0.000 1.971 222 L HA -0.295 4.041 4.340 -0.006 0.000 0.215 222 L C 2.777 179.692 176.870 0.075 0.000 1.072 222 L CA 2.189 56.969 54.840 -0.100 0.000 0.758 222 L CB -0.406 41.449 42.059 -0.339 0.000 0.889 222 L HN 0.228 nan 8.230 nan 0.000 0.433 223 R N 0.797 121.371 120.500 0.123 0.000 2.094 223 R HA -0.254 4.083 4.340 -0.006 0.000 0.239 223 R C 2.336 178.741 176.300 0.174 0.000 1.137 223 R CA 2.385 58.627 56.100 0.236 0.000 0.943 223 R CB -0.220 30.172 30.300 0.154 0.000 0.850 223 R HN 0.483 nan 8.270 nan 0.000 0.433 224 K N -0.529 119.930 120.400 0.098 0.000 2.211 224 K HA -0.065 4.251 4.320 -0.006 0.000 0.203 224 K C 1.694 178.339 176.600 0.074 0.000 1.050 224 K CA 1.208 57.538 56.287 0.070 0.000 0.945 224 K CB 0.012 32.541 32.500 0.049 0.000 0.732 224 K HN 0.098 nan 8.250 nan 0.000 0.451 225 E N 0.747 121.003 120.200 0.094 0.000 2.150 225 E HA -0.131 4.215 4.350 -0.006 0.000 0.193 225 E C 1.648 178.333 176.600 0.141 0.000 0.985 225 E CA 0.873 57.329 56.400 0.094 0.000 0.814 225 E CB -0.240 29.512 29.700 0.085 0.000 0.752 225 E HN 0.479 nan 8.360 nan 0.000 0.466 226 F N 0.712 120.690 119.950 0.046 0.000 2.163 226 F HA -0.088 4.435 4.527 -0.006 0.000 0.297 226 F C 1.979 177.794 175.800 0.024 0.000 1.094 226 F CA 0.776 58.817 58.000 0.067 0.000 1.290 226 F CB 0.050 39.153 39.000 0.171 0.000 1.017 226 F HN -0.078 nan 8.300 nan 0.000 0.483 227 L N 0.260 121.434 121.223 -0.082 0.000 2.291 227 L HA -0.136 4.201 4.340 -0.006 0.000 0.214 227 L C 2.277 179.053 176.870 -0.156 0.000 1.120 227 L CA 0.963 55.682 54.840 -0.201 0.000 0.799 227 L CB -0.619 41.398 42.059 -0.070 0.000 0.925 227 L HN 0.050 nan 8.230 nan 0.000 0.446 228 K N 0.189 120.539 120.400 -0.083 0.000 2.001 228 K HA -0.166 4.150 4.320 -0.006 0.000 0.208 228 K C 2.184 178.733 176.600 -0.086 0.000 1.048 228 K CA 1.307 57.560 56.287 -0.057 0.000 0.932 228 K CB 0.046 32.538 32.500 -0.013 0.000 0.715 228 K HN 0.013 nan 8.250 nan 0.000 0.437 229 K N 0.980 121.318 120.400 -0.103 0.000 2.026 229 K HA -0.143 4.174 4.320 -0.006 0.000 0.208 229 K C 1.873 178.376 176.600 -0.162 0.000 1.048 229 K CA 1.201 57.427 56.287 -0.102 0.000 0.929 229 K CB -0.343 32.121 32.500 -0.059 0.000 0.713 229 K HN 0.286 nan 8.250 nan 0.000 0.439 230 I N -1.472 118.914 120.570 -0.307 0.000 3.444 230 I HA 0.038 4.204 4.170 -0.006 0.000 0.287 230 I C 0.660 176.666 176.117 -0.185 0.000 1.302 230 I CA 0.543 61.665 61.300 -0.297 0.000 1.368 230 I CB -0.056 37.637 38.000 -0.513 0.000 1.048 230 I HN -0.117 nan 8.210 nan 0.000 0.487 238 A N 3.219 126.052 122.820 0.021 0.000 1.865 238 A HA -0.184 4.132 4.320 -0.006 0.000 0.217 238 A C 1.603 179.216 177.584 0.048 0.000 1.191 238 A CA 1.886 53.940 52.037 0.029 0.000 0.623 238 A CB -0.349 18.661 19.000 0.016 0.000 0.826 238 A HN 0.693 nan 8.150 nan 0.000 0.444 239 D N -1.067 119.355 120.400 0.038 0.000 2.178 239 D HA -0.125 4.511 4.640 -0.006 0.000 0.202 239 D C 2.064 178.397 176.300 0.055 0.000 0.974 239 D CA 1.013 55.036 54.000 0.040 0.000 0.841 239 D CB -0.350 40.463 40.800 0.021 0.000 0.953 239 D HN 0.488 nan 8.370 nan 0.000 0.478 240 R N 0.906 121.440 120.500 0.056 0.000 2.073 240 R HA -0.099 4.237 4.340 -0.006 0.000 0.234 240 R C 2.165 178.534 176.300 0.114 0.000 1.134 240 R CA 0.958 57.099 56.100 0.068 0.000 0.952 240 R CB -0.237 30.096 30.300 0.056 0.000 0.850 240 R HN 0.009 nan 8.270 nan 0.000 0.433 241 V N 1.608 121.602 119.914 0.134 0.000 2.490 241 V HA -0.239 3.878 4.120 -0.006 0.000 0.250 241 V C 2.348 178.625 176.094 0.304 0.000 1.061 241 V CA 1.518 63.962 62.300 0.240 0.000 1.064 241 V CB -0.385 31.539 31.823 0.170 0.000 0.670 241 V HN 0.332 nan 8.190 nan 0.000 0.461 242 L N -0.267 121.073 121.223 0.195 0.000 2.156 242 L HA -0.093 4.243 4.340 -0.006 0.000 0.208 242 L C 2.633 179.609 176.870 0.178 0.000 1.095 242 L CA 1.317 56.277 54.840 0.200 0.000 0.770 242 L CB -0.615 41.526 42.059 0.136 0.000 0.914 242 L HN 0.259 nan 8.230 nan 0.000 0.439 243 K N 0.835 121.305 120.400 0.117 0.000 2.097 243 K HA -0.234 4.083 4.320 -0.006 0.000 0.205 243 K C 1.970 178.601 176.600 0.053 0.000 1.050 243 K CA 1.699 58.029 56.287 0.071 0.000 0.938 243 K CB 0.168 32.696 32.500 0.047 0.000 0.718 243 K HN 0.170 nan 8.250 nan 0.000 0.442 244 E N 0.065 120.319 120.200 0.090 0.000 2.152 244 E HA -0.151 4.195 4.350 -0.006 0.000 0.192 244 E C 1.789 178.336 176.600 -0.088 0.000 0.983 244 E CA 0.864 57.300 56.400 0.059 0.000 0.818 244 E CB -0.475 29.327 29.700 0.171 0.000 0.758 244 E HN 0.293 nan 8.360 nan 0.000 0.467 245 F N 1.132 120.900 119.950 -0.304 0.000 2.186 245 F HA -0.003 4.520 4.527 -0.007 0.000 0.299 245 F C 1.834 177.390 175.800 -0.406 0.000 1.090 245 F CA 1.449 59.019 58.000 -0.717 0.000 1.307 245 F CB -0.027 38.603 39.000 -0.618 0.000 1.019 245 F HN -0.065 nan 8.300 nan 0.000 0.489 246 K N 0.109 120.359 120.400 -0.250 0.000 2.001 246 K HA -0.160 4.157 4.320 -0.006 0.000 0.208 246 K C 1.835 178.300 176.600 -0.225 0.000 1.048 246 K CA 1.583 57.739 56.287 -0.217 0.000 0.932 246 K CB -0.360 32.153 32.500 0.022 0.000 0.715 246 K HN 0.202 nan 8.250 nan 0.000 0.437 247 D N 1.341 121.656 120.400 -0.142 0.000 2.116 247 D HA -0.224 4.413 4.640 -0.006 0.000 0.193 247 D C 1.873 178.069 176.300 -0.174 0.000 0.998 247 D CA 0.855 54.790 54.000 -0.108 0.000 0.836 247 D CB -0.272 40.494 40.800 -0.056 0.000 0.951 247 D HN 0.145 nan 8.370 nan 0.000 0.449 248 L N 0.607 121.662 121.223 -0.280 0.000 1.989 248 L HA -0.203 4.134 4.340 -0.006 0.000 0.211 248 L C 2.495 179.152 176.870 -0.356 0.000 1.071 248 L CA 1.165 55.821 54.840 -0.307 0.000 0.749 248 L CB -0.358 41.444 42.059 -0.430 0.000 0.890 248 L HN 0.073 nan 8.230 nan 0.000 0.431 249 L N -0.041 120.792 121.223 -0.650 0.000 1.990 249 L HA -0.322 4.015 4.340 -0.006 0.000 0.213 249 L C 2.464 179.162 176.870 -0.287 0.000 1.072 249 L CA 1.769 56.202 54.840 -0.678 0.000 0.755 249 L CB -0.959 40.258 42.059 -1.404 0.000 0.889 249 L HN 0.452 nan 8.230 nan 0.000 0.432 250 N N -0.253 118.347 118.700 -0.166 0.000 2.104 250 N HA -0.171 4.565 4.740 -0.006 0.000 0.190 250 N C 2.099 177.611 175.510 0.003 0.000 1.024 250 N CA 1.805 54.865 53.050 0.017 0.000 0.853 250 N CB -0.342 38.171 38.487 0.043 0.000 1.008 250 N HN 0.409 nan 8.380 nan 0.000 0.424 251 S N -0.531 115.153 115.700 -0.026 0.000 2.371 251 S HA -0.099 4.368 4.470 -0.006 0.000 0.224 251 S C 1.256 175.850 174.600 -0.010 0.000 1.029 251 S CA 0.061 58.250 58.200 -0.018 0.000 0.978 251 S CB -0.597 62.590 63.200 -0.022 0.000 0.833 251 S HN 0.329 nan 8.310 nan 0.000 0.466 252 Y N 0.000 120.235 120.300 -0.109 0.000 2.660 252 Y HA 0.000 4.546 4.550 -0.006 0.000 0.201 252 Y CA 0.000 58.043 58.100 -0.095 0.000 1.940 252 Y CB 0.000 38.379 38.460 -0.135 0.000 1.050 252 Y HN 0.000 nan 8.280 nan 0.000 0.758