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 3a4l_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 0.053 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 G N -0.393 108.458 108.800 0.085 0.000 2.543 2 G HA2 0.473 4.430 3.960 -0.005 0.000 0.202 2 G HA3 0.473 4.430 3.960 -0.005 0.000 0.202 2 G C -1.252 173.726 174.900 0.130 0.000 1.897 2 G CA 0.292 45.449 45.100 0.095 0.000 0.726 2 G HN 0.501 nan 8.290 nan 0.000 0.804 3 D N -0.427 120.084 120.400 0.185 0.000 2.326 3 D HA 0.620 5.258 4.640 -0.005 0.000 0.248 3 D C -0.485 175.982 176.300 0.279 0.000 1.001 3 D CA -0.386 53.713 54.000 0.164 0.000 0.961 3 D CB 2.586 43.439 40.800 0.087 0.000 1.183 3 D HN 0.141 nan 8.370 nan 0.000 0.502 4 I N 1.007 121.634 120.570 0.096 0.000 2.498 4 I HA 0.436 4.603 4.170 -0.005 0.000 0.301 4 I C -0.493 175.365 176.117 -0.432 0.000 0.984 4 I CA -0.629 60.640 61.300 -0.052 0.000 1.204 4 I CB 1.263 39.277 38.000 0.024 0.000 1.362 4 I HN 0.175 nan 8.210 nan 0.000 0.471 5 M N 6.017 125.028 119.600 -0.982 0.000 2.446 5 M HA 0.456 4.933 4.480 -0.005 0.000 0.294 5 M C -2.038 173.986 176.300 -0.459 0.000 1.158 5 M CA -0.898 53.924 55.300 -0.797 0.000 0.899 5 M CB 2.341 34.162 32.600 -1.298 0.000 1.687 5 M HN 0.418 nan 8.290 nan 0.000 0.455 6 L N 5.396 126.514 121.223 -0.174 0.000 2.265 6 L HA 0.577 4.915 4.340 -0.005 0.000 0.288 6 L C -1.442 175.451 176.870 0.039 0.000 1.058 6 L CA 0.091 54.926 54.840 -0.009 0.000 0.809 6 L CB 0.809 42.909 42.059 0.068 0.000 1.179 6 L HN 0.634 nan 8.230 nan 0.000 0.429 7 I N 6.708 127.334 120.570 0.092 0.000 2.330 7 I HA 0.343 4.510 4.170 -0.005 0.000 0.289 7 I C -0.484 175.751 176.117 0.197 0.000 1.001 7 I CA -0.296 61.101 61.300 0.162 0.000 1.193 7 I CB 1.208 39.344 38.000 0.226 0.000 1.345 7 I HN 0.487 nan 8.210 nan 0.000 0.461 8 I N 7.275 127.973 120.570 0.213 0.000 2.328 8 I HA 0.315 4.483 4.170 -0.005 0.000 0.287 8 I C -0.026 176.219 176.117 0.214 0.000 1.012 8 I CA -0.440 60.981 61.300 0.201 0.000 1.195 8 I CB 0.874 38.988 38.000 0.189 0.000 1.350 8 I HN 0.341 nan 8.210 nan 0.000 0.464 9 L N 5.110 126.456 121.223 0.205 0.000 2.418 9 L HA 0.501 4.838 4.340 -0.005 0.000 0.265 9 L C 0.355 177.329 176.870 0.174 0.000 1.143 9 L CA -0.025 54.925 54.840 0.183 0.000 0.809 9 L CB 1.295 43.461 42.059 0.178 0.000 1.124 9 L HN 0.536 nan 8.230 nan 0.000 0.456 10 T N 0.563 115.223 114.554 0.176 0.000 2.982 10 T HA 0.735 5.082 4.350 -0.005 0.000 0.321 10 T C -0.778 174.057 174.700 0.225 0.000 1.229 10 T CA -0.034 62.182 62.100 0.194 0.000 1.044 10 T CB 1.711 70.704 68.868 0.208 0.000 1.184 10 T HN 1.020 nan 8.240 nan 0.000 0.477 11 G N 2.825 111.684 108.800 0.098 0.000 2.376 11 G HA2 0.387 4.345 3.960 -0.005 0.000 0.302 11 G HA3 0.387 4.345 3.960 -0.005 0.000 0.302 11 G C -1.613 173.216 174.900 -0.118 0.000 1.586 11 G CA -0.945 44.164 45.100 0.016 0.000 0.907 11 G HN 0.865 nan 8.290 nan 0.000 0.655 12 L N 0.943 122.056 121.223 -0.184 0.000 2.464 12 L HA 0.334 4.671 4.340 -0.005 0.000 0.264 12 L C -1.743 175.099 176.870 -0.046 0.000 1.199 12 L CA -1.599 53.158 54.840 -0.139 0.000 0.818 12 L CB 0.707 42.706 42.059 -0.099 0.000 1.102 12 L HN 0.249 nan 8.230 nan 0.000 0.473 13 P HA 0.027 nan 4.420 nan 0.000 0.264 13 P C 0.634 177.933 177.300 -0.002 0.000 1.193 13 P CA 0.841 63.931 63.100 -0.018 0.000 0.763 13 P CB 0.639 32.319 31.700 -0.033 0.000 0.810 14 G N 1.834 110.639 108.800 0.008 0.000 2.176 14 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.253 14 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.253 14 G C 0.945 175.857 174.900 0.020 0.000 0.979 14 G CA 0.145 45.254 45.100 0.015 0.000 0.641 14 G HN 0.518 nan 8.290 nan 0.000 0.530 15 V N 0.519 120.443 119.914 0.017 0.000 2.667 15 V HA 0.410 4.527 4.120 -0.005 0.000 0.252 15 V C 2.001 178.110 176.094 0.025 0.000 1.065 15 V CA 3.211 65.518 62.300 0.011 0.000 1.083 15 V CB -0.106 31.710 31.823 -0.010 0.000 0.692 15 V HN 2.257 nan 8.190 nan 0.000 0.468 16 G N -0.513 108.317 108.800 0.050 0.000 2.157 16 G HA2 -0.175 3.783 3.960 -0.005 0.000 0.118 16 G HA3 -0.175 3.783 3.960 -0.005 0.000 0.118 16 G C 0.521 175.509 174.900 0.146 0.000 1.032 16 G CA 0.318 45.475 45.100 0.096 0.000 0.697 16 G HN 0.444 nan 8.290 nan 0.000 0.495 17 K N 0.418 120.886 120.400 0.113 0.000 2.026 17 K HA -0.038 4.279 4.320 -0.005 0.000 0.208 17 K C 2.575 179.305 176.600 0.216 0.000 1.048 17 K CA 1.761 58.141 56.287 0.156 0.000 0.929 17 K CB -0.192 32.376 32.500 0.113 0.000 0.713 17 K HN 0.293 nan 8.250 nan 0.000 0.439 18 S N 0.372 116.164 115.700 0.152 0.000 2.371 18 S HA -0.091 4.376 4.470 -0.005 0.000 0.224 18 S C 2.031 176.709 174.600 0.131 0.000 1.029 18 S CA 1.503 59.782 58.200 0.131 0.000 0.978 18 S CB -0.261 62.993 63.200 0.090 0.000 0.833 18 S HN 0.333 nan 8.310 nan 0.000 0.466 19 T N 1.855 116.492 114.554 0.138 0.000 2.684 19 T HA -0.089 4.258 4.350 -0.005 0.000 0.267 19 T C 1.446 176.247 174.700 0.169 0.000 1.036 19 T CA 1.288 63.463 62.100 0.124 0.000 1.148 19 T CB -0.494 68.449 68.868 0.125 0.000 0.863 19 T HN 0.412 nan 8.240 nan 0.000 0.436 20 F N 2.008 122.037 119.950 0.132 0.000 2.126 20 F HA -0.166 4.358 4.527 -0.005 0.000 0.299 20 F C 2.569 178.465 175.800 0.160 0.000 1.096 20 F CA 1.327 59.465 58.000 0.231 0.000 1.255 20 F CB -0.432 38.711 39.000 0.238 0.000 0.997 20 F HN 0.039 nan 8.300 nan 0.000 0.479 21 S N 0.324 116.188 115.700 0.274 0.000 2.370 21 S HA -0.217 4.250 4.470 -0.005 0.000 0.226 21 S C 1.853 176.442 174.600 -0.018 0.000 1.033 21 S CA 1.676 59.965 58.200 0.149 0.000 1.011 21 S CB -0.317 62.990 63.200 0.179 0.000 0.852 21 S HN 0.408 nan 8.310 nan 0.000 0.457 22 K N 1.215 121.594 120.400 -0.034 0.000 2.057 22 K HA 0.011 4.328 4.320 -0.005 0.000 0.206 22 K C 1.829 178.298 176.600 -0.218 0.000 1.050 22 K CA 1.142 57.373 56.287 -0.092 0.000 0.935 22 K CB -0.209 32.253 32.500 -0.063 0.000 0.715 22 K HN 0.196 nan 8.250 nan 0.000 0.439 23 N N 1.227 119.708 118.700 -0.365 0.000 2.142 23 N HA -0.139 4.598 4.740 -0.005 0.000 0.186 23 N C 1.776 176.818 175.510 -0.780 0.000 1.023 23 N CA 0.858 53.475 53.050 -0.721 0.000 0.852 23 N CB -0.266 37.463 38.487 -1.264 0.000 0.998 23 N HN 0.052 nan 8.380 nan 0.000 0.424 24 L N 1.230 122.072 121.223 -0.634 0.000 2.056 24 L HA 0.034 4.371 4.340 -0.005 0.000 0.207 24 L C 2.087 178.859 176.870 -0.164 0.000 1.078 24 L CA 1.463 56.115 54.840 -0.314 0.000 0.749 24 L CB -0.980 40.932 42.059 -0.245 0.000 0.901 24 L HN 0.113 nan 8.230 nan 0.000 0.433 25 A N -0.552 122.187 122.820 -0.135 0.000 1.940 25 A HA -0.232 4.085 4.320 -0.005 0.000 0.219 25 A C 2.393 179.902 177.584 -0.125 0.000 1.176 25 A CA 1.871 53.857 52.037 -0.085 0.000 0.631 25 A CB -0.659 18.307 19.000 -0.056 0.000 0.814 25 A HN 0.406 nan 8.150 nan 0.000 0.446 26 K N 0.206 120.506 120.400 -0.167 0.000 2.057 26 K HA -0.077 4.241 4.320 -0.005 0.000 0.207 26 K C 1.818 178.331 176.600 -0.146 0.000 1.049 26 K CA 1.685 57.878 56.287 -0.157 0.000 0.931 26 K CB -0.528 31.862 32.500 -0.183 0.000 0.714 26 K HN 0.543 nan 8.250 nan 0.000 0.440 27 I N 0.748 121.221 120.570 -0.163 0.000 2.353 27 I HA -0.222 3.946 4.170 -0.005 0.000 0.248 27 I C 2.013 178.070 176.117 -0.100 0.000 1.119 27 I CA 0.697 61.933 61.300 -0.106 0.000 1.417 27 I CB 0.045 38.010 38.000 -0.058 0.000 1.078 27 I HN 0.117 nan 8.210 nan 0.000 0.421 28 L N 0.614 121.765 121.223 -0.121 0.000 2.046 28 L HA -0.211 4.127 4.340 -0.005 0.000 0.208 28 L C 2.832 179.577 176.870 -0.208 0.000 1.077 28 L CA 1.719 56.441 54.840 -0.196 0.000 0.747 28 L CB -0.723 41.191 42.059 -0.242 0.000 0.896 28 L HN 0.371 nan 8.230 nan 0.000 0.432 29 S N -0.617 114.986 115.700 -0.162 0.000 2.383 29 S HA -0.188 4.279 4.470 -0.005 0.000 0.227 29 S C 1.933 176.463 174.600 -0.115 0.000 1.026 29 S CA 0.749 58.864 58.200 -0.141 0.000 0.981 29 S CB -0.311 62.819 63.200 -0.116 0.000 0.818 29 S HN 0.321 nan 8.310 nan 0.000 0.472 30 K N 1.489 121.827 120.400 -0.102 0.000 2.211 30 K HA 0.018 4.335 4.320 -0.005 0.000 0.204 30 K C 1.078 177.632 176.600 -0.077 0.000 1.047 30 K CA 1.187 57.427 56.287 -0.079 0.000 0.935 30 K CB -0.298 32.161 32.500 -0.068 0.000 0.728 30 K HN 0.482 nan 8.250 nan 0.000 0.452 31 N N 1.138 119.779 118.700 -0.098 0.000 2.313 31 N HA -0.048 4.689 4.740 -0.005 0.000 0.207 31 N C -0.283 175.158 175.510 -0.114 0.000 1.141 31 N CA 0.126 53.118 53.050 -0.096 0.000 0.830 31 N CB 0.341 38.765 38.487 -0.105 0.000 1.008 31 N HN 0.144 nan 8.380 nan 0.000 0.481 32 N N 0.619 119.251 118.700 -0.113 0.000 2.776 32 N HA -0.147 4.591 4.740 -0.005 0.000 0.250 32 N C -1.004 174.419 175.510 -0.145 0.000 1.112 32 N CA 0.397 53.386 53.050 -0.103 0.000 0.733 32 N CB -1.062 37.384 38.487 -0.067 0.000 1.097 32 N HN 0.218 nan 8.380 nan 0.000 0.558 33 I N 0.827 121.256 120.570 -0.235 0.000 2.365 33 I HA 0.152 4.319 4.170 -0.005 0.000 0.291 33 I C 0.224 176.182 176.117 -0.264 0.000 1.004 33 I CA -0.226 60.848 61.300 -0.376 0.000 1.311 33 I CB 0.986 38.541 38.000 -0.742 0.000 1.401 33 I HN 0.086 nan 8.210 nan 0.000 0.491 34 D N 6.289 126.601 120.400 -0.147 0.000 2.316 34 D HA 0.257 4.895 4.640 -0.005 0.000 0.245 34 D C -0.336 175.982 176.300 0.030 0.000 1.171 34 D CA 0.168 54.157 54.000 -0.018 0.000 0.856 34 D CB 2.398 43.315 40.800 0.196 0.000 1.090 34 D HN 0.165 nan 8.370 nan 0.000 0.476 35 V N 3.972 123.861 119.914 -0.041 0.000 2.841 35 V HA 0.586 4.703 4.120 -0.005 0.000 0.310 35 V C -1.176 174.911 176.094 -0.012 0.000 1.090 35 V CA -0.806 61.533 62.300 0.064 0.000 0.930 35 V CB 2.569 34.421 31.823 0.049 0.000 1.014 35 V HN 0.481 nan 8.190 nan 0.000 0.425 36 I N 5.300 125.903 120.570 0.055 0.000 2.608 36 I HA 0.638 4.805 4.170 -0.005 0.000 0.295 36 I C -1.210 174.952 176.117 0.074 0.000 1.049 36 I CA -0.741 60.564 61.300 0.009 0.000 1.063 36 I CB 2.285 40.271 38.000 -0.023 0.000 1.248 36 I HN 0.463 nan 8.210 nan 0.000 0.424 37 V N 7.965 127.912 119.914 0.054 0.000 2.350 37 V HA 0.444 4.562 4.120 -0.005 0.000 0.276 37 V C -0.205 175.937 176.094 0.080 0.000 1.028 37 V CA -0.352 61.997 62.300 0.082 0.000 0.860 37 V CB 1.168 33.032 31.823 0.069 0.000 0.990 37 V HN 0.475 nan 8.190 nan 0.000 0.453 38 L N 4.569 125.853 121.223 0.102 0.000 2.386 38 L HA 0.954 5.291 4.340 -0.005 0.000 0.271 38 L C 0.326 177.262 176.870 0.109 0.000 0.993 38 L CA -0.289 54.608 54.840 0.095 0.000 0.819 38 L CB 2.286 44.405 42.059 0.099 0.000 1.294 38 L HN 0.757 nan 8.230 nan 0.000 0.414 39 G N -0.499 108.359 108.800 0.096 0.000 2.690 39 G HA2 0.378 4.335 3.960 -0.005 0.000 0.293 39 G HA3 0.378 4.335 3.960 -0.005 0.000 0.293 39 G C 0.364 175.317 174.900 0.089 0.000 1.399 39 G CA 0.152 45.314 45.100 0.103 0.000 0.890 39 G HN 0.593 nan 8.290 nan 0.000 0.485 40 S N -0.319 115.436 115.700 0.092 0.000 2.442 40 S HA -0.105 4.363 4.470 -0.005 0.000 0.236 40 S C 1.258 175.921 174.600 0.105 0.000 1.007 40 S CA 1.762 60.011 58.200 0.082 0.000 0.965 40 S CB -0.055 63.193 63.200 0.079 0.000 0.773 40 S HN 0.458 nan 8.310 nan 0.000 0.504 41 D N 1.289 121.751 120.400 0.103 0.000 2.263 41 D HA -0.007 4.630 4.640 -0.005 0.000 0.208 41 D C 1.724 178.085 176.300 0.102 0.000 0.971 41 D CA 0.496 54.562 54.000 0.111 0.000 0.867 41 D CB -0.384 40.471 40.800 0.091 0.000 0.929 41 D HN 0.342 nan 8.370 nan 0.000 0.492 42 L N 0.813 122.084 121.223 0.081 0.000 1.990 42 L HA -0.212 4.125 4.340 -0.005 0.000 0.213 42 L C 2.020 178.927 176.870 0.062 0.000 1.072 42 L CA 1.516 56.393 54.840 0.060 0.000 0.755 42 L CB -0.262 41.824 42.059 0.045 0.000 0.889 42 L HN -0.014 nan 8.230 nan 0.000 0.432 43 I N -1.123 119.495 120.570 0.079 0.000 2.400 43 I HA -0.139 4.028 4.170 -0.005 0.000 0.248 43 I C 2.592 178.844 176.117 0.224 0.000 1.109 43 I CA 1.031 62.389 61.300 0.096 0.000 1.425 43 I CB -1.377 36.672 38.000 0.080 0.000 1.094 43 I HN 0.354 nan 8.210 nan 0.000 0.425 44 R N 1.605 122.275 120.500 0.284 0.000 2.096 44 R HA -0.192 4.145 4.340 -0.005 0.000 0.240 44 R C 1.787 178.326 176.300 0.397 0.000 1.139 44 R CA 1.770 58.120 56.100 0.415 0.000 0.952 44 R CB -0.063 30.434 30.300 0.327 0.000 0.854 44 R HN 0.402 nan 8.270 nan 0.000 0.436 45 E N -0.385 119.957 120.200 0.236 0.000 2.511 45 E HA -0.014 4.333 4.350 -0.005 0.000 0.196 45 E C 1.231 177.905 176.600 0.123 0.000 1.066 45 E CA 0.281 56.789 56.400 0.180 0.000 0.871 45 E CB 0.404 30.176 29.700 0.120 0.000 0.863 45 E HN 0.287 nan 8.360 nan 0.000 0.520 46 S N 0.234 115.974 115.700 0.067 0.000 2.528 46 S HA 0.074 4.541 4.470 -0.005 0.000 0.219 46 S C 0.304 174.808 174.600 -0.160 0.000 0.985 46 S CA 0.177 58.328 58.200 -0.081 0.000 0.914 46 S CB 0.087 63.177 63.200 -0.184 0.000 0.776 46 S HN 0.100 nan 8.310 nan 0.000 0.526 47 F N 2.214 122.170 119.950 0.010 0.000 2.375 47 F HA 0.311 4.837 4.527 -0.003 0.000 0.333 47 F C -1.051 174.783 175.800 0.058 0.000 1.104 47 F CA -2.152 55.834 58.000 -0.023 0.000 1.149 47 F CB 0.331 39.281 39.000 -0.084 0.000 1.190 47 F HN -0.079 nan 8.300 nan 0.000 0.533 48 P HA -0.013 nan 4.420 nan 0.000 0.231 48 P C -0.253 177.167 177.300 0.200 0.000 1.168 48 P CA 0.932 64.137 63.100 0.175 0.000 0.779 48 P CB 0.262 32.035 31.700 0.122 0.000 0.844 49 V N -5.223 114.854 119.914 0.273 0.000 3.181 49 V HA 0.654 4.771 4.120 -0.005 0.000 0.308 49 V C -1.876 174.418 176.094 0.333 0.000 1.214 49 V CA -1.507 60.941 62.300 0.246 0.000 1.053 49 V CB 2.338 34.258 31.823 0.162 0.000 1.069 49 V HN 0.016 nan 8.190 nan 0.000 0.441 50 W N 1.516 122.860 121.300 0.073 0.000 2.478 50 W HA 0.789 5.446 4.660 -0.005 0.000 0.318 50 W C -0.376 176.018 176.519 -0.208 0.000 1.062 50 W CA -0.342 57.007 57.345 0.007 0.000 1.210 50 W CB 1.584 31.053 29.460 0.015 0.000 1.325 50 W HN 0.713 nan 8.180 nan 0.000 0.496 51 K N 4.069 123.562 120.400 -1.512 0.000 2.464 51 K HA 0.040 4.357 4.320 -0.005 0.000 0.253 51 K C 0.672 176.031 176.600 -2.067 0.000 0.933 51 K CA -0.802 54.483 56.287 -1.670 0.000 0.801 51 K CB 2.368 33.924 32.500 -1.574 0.000 1.271 51 K HN 0.493 nan 8.250 nan 0.000 0.430 52 E N 3.166 122.394 120.200 -1.620 0.000 2.160 52 E HA -0.214 4.134 4.350 -0.005 0.000 0.195 52 E C 1.089 177.373 176.600 -0.528 0.000 0.991 52 E CA 1.701 57.544 56.400 -0.927 0.000 0.810 52 E CB 0.284 29.800 29.700 -0.308 0.000 0.742 52 E HN 0.632 nan 8.360 nan 0.000 0.466 53 K N -0.807 119.260 120.400 -0.555 0.000 2.442 53 K HA -0.120 4.197 4.320 -0.005 0.000 0.198 53 K C 1.469 177.974 176.600 -0.158 0.000 1.042 53 K CA 0.826 56.935 56.287 -0.296 0.000 0.958 53 K CB -0.322 32.023 32.500 -0.257 0.000 0.766 53 K HN 0.057 nan 8.250 nan 0.000 0.474 54 Y N 2.092 122.145 120.300 -0.412 0.000 2.457 54 Y HA 0.046 4.595 4.550 -0.003 0.000 0.292 54 Y C 2.080 177.931 175.900 -0.081 0.000 1.125 54 Y CA 0.095 57.970 58.100 -0.375 0.000 1.254 54 Y CB -0.246 37.706 38.460 -0.847 0.000 1.012 54 Y HN 0.130 nan 8.280 nan 0.000 0.555 55 E N 0.300 120.542 120.200 0.069 0.000 2.110 55 E HA -0.205 4.142 4.350 -0.005 0.000 0.193 55 E C 2.010 178.679 176.600 0.116 0.000 0.988 55 E CA 1.073 57.560 56.400 0.146 0.000 0.804 55 E CB -0.012 29.793 29.700 0.175 0.000 0.745 55 E HN 0.395 nan 8.360 nan 0.000 0.458 56 E N 0.451 120.709 120.200 0.096 0.000 2.085 56 E HA -0.170 4.177 4.350 -0.005 0.000 0.194 56 E C 1.798 178.460 176.600 0.102 0.000 0.994 56 E CA 0.760 57.205 56.400 0.074 0.000 0.801 56 E CB -0.467 29.275 29.700 0.071 0.000 0.743 56 E HN 0.234 nan 8.360 nan 0.000 0.453 57 F N 0.272 120.251 119.950 0.047 0.000 2.134 57 F HA -0.078 4.447 4.527 -0.004 0.000 0.299 57 F C 1.940 177.784 175.800 0.074 0.000 1.097 57 F CA 1.339 59.381 58.000 0.070 0.000 1.264 57 F CB -0.189 38.883 39.000 0.121 0.000 1.001 57 F HN 0.032 nan 8.300 nan 0.000 0.479 58 I N 0.443 121.083 120.570 0.118 0.000 2.179 58 I HA -0.312 3.855 4.170 -0.005 0.000 0.242 58 I C 2.610 178.647 176.117 -0.135 0.000 1.088 58 I CA 1.669 62.991 61.300 0.038 0.000 1.357 58 I CB -0.581 37.547 38.000 0.214 0.000 1.051 58 I HN 0.124 nan 8.210 nan 0.000 0.409 59 K N 1.476 121.791 120.400 -0.142 0.000 2.002 59 K HA -0.222 4.095 4.320 -0.005 0.000 0.209 59 K C 2.143 178.450 176.600 -0.489 0.000 1.048 59 K CA 1.619 57.697 56.287 -0.348 0.000 0.930 59 K CB -0.024 32.295 32.500 -0.302 0.000 0.714 59 K HN 0.190 nan 8.250 nan 0.000 0.438 60 K N 0.229 120.446 120.400 -0.305 0.000 2.097 60 K HA -0.051 4.266 4.320 -0.005 0.000 0.205 60 K C 2.256 178.734 176.600 -0.202 0.000 1.050 60 K CA 1.437 57.603 56.287 -0.202 0.000 0.938 60 K CB -0.023 32.420 32.500 -0.096 0.000 0.718 60 K HN 0.112 nan 8.250 nan 0.000 0.442 61 S N 0.552 116.031 115.700 -0.368 0.000 2.368 61 S HA -0.113 4.354 4.470 -0.005 0.000 0.225 61 S C 2.010 176.513 174.600 -0.163 0.000 1.030 61 S CA 1.662 59.643 58.200 -0.364 0.000 0.999 61 S CB -0.282 62.508 63.200 -0.682 0.000 0.844 61 S HN 0.351 nan 8.310 nan 0.000 0.459 62 T N 1.229 115.695 114.554 -0.148 0.000 2.737 62 T HA -0.059 4.288 4.350 -0.005 0.000 0.265 62 T C 1.500 176.269 174.700 0.114 0.000 1.038 62 T CA 1.129 63.212 62.100 -0.028 0.000 1.144 62 T CB -0.414 68.429 68.868 -0.042 0.000 0.866 62 T HN 0.332 nan 8.240 nan 0.000 0.434 63 Y N 1.832 122.123 120.300 -0.014 0.000 2.224 63 Y HA 0.005 4.553 4.550 -0.004 0.000 0.289 63 Y C 2.539 178.440 175.900 0.003 0.000 1.146 63 Y CA 0.299 58.399 58.100 -0.001 0.000 1.182 63 Y CB -0.635 37.819 38.460 -0.009 0.000 0.983 63 Y HN 0.168 nan 8.280 nan 0.000 0.524 64 R N -0.356 120.231 120.500 0.146 0.000 2.092 64 R HA -0.111 4.226 4.340 -0.005 0.000 0.231 64 R C 2.283 178.626 176.300 0.072 0.000 1.119 64 R CA 1.114 57.264 56.100 0.084 0.000 0.970 64 R CB -0.577 29.743 30.300 0.034 0.000 0.864 64 R HN 0.311 nan 8.270 nan 0.000 0.440 65 L N 0.460 121.719 121.223 0.059 0.000 2.046 65 L HA -0.195 4.142 4.340 -0.005 0.000 0.208 65 L C 2.346 179.268 176.870 0.086 0.000 1.077 65 L CA 1.310 56.187 54.840 0.062 0.000 0.747 65 L CB -0.348 41.740 42.059 0.048 0.000 0.896 65 L HN 0.175 nan 8.230 nan 0.000 0.432 66 I N -0.447 120.187 120.570 0.108 0.000 2.179 66 I HA -0.328 3.839 4.170 -0.005 0.000 0.242 66 I C 2.439 178.612 176.117 0.093 0.000 1.088 66 I CA 1.481 62.847 61.300 0.111 0.000 1.357 66 I CB -0.466 37.612 38.000 0.130 0.000 1.051 66 I HN 0.392 nan 8.210 nan 0.000 0.409 67 D N 0.906 121.369 120.400 0.105 0.000 2.092 67 D HA -0.201 4.436 4.640 -0.005 0.000 0.193 67 D C 2.254 178.589 176.300 0.058 0.000 0.994 67 D CA 2.239 56.328 54.000 0.147 0.000 0.828 67 D CB 0.081 40.979 40.800 0.163 0.000 0.963 67 D HN 0.390 nan 8.370 nan 0.000 0.450 68 S N 0.615 116.342 115.700 0.045 0.000 2.382 68 S HA -0.049 4.418 4.470 -0.005 0.000 0.228 68 S C 2.333 176.909 174.600 -0.040 0.000 1.027 68 S CA 1.405 59.601 58.200 -0.006 0.000 0.991 68 S CB -0.494 62.722 63.200 0.027 0.000 0.823 68 S HN 0.362 nan 8.310 nan 0.000 0.469 69 A N 1.477 124.318 122.820 0.036 0.000 1.930 69 A HA 0.176 4.494 4.320 -0.005 0.000 0.217 69 A C 2.150 179.739 177.584 0.008 0.000 1.175 69 A CA 1.311 53.416 52.037 0.112 0.000 0.627 69 A CB -0.771 18.352 19.000 0.206 0.000 0.815 69 A HN 0.494 nan 8.150 nan 0.000 0.443 70 L N -0.321 120.871 121.223 -0.050 0.000 2.465 70 L HA -0.014 4.323 4.340 -0.005 0.000 0.224 70 L C 1.953 178.668 176.870 -0.260 0.000 1.145 70 L CA 1.493 56.282 54.840 -0.085 0.000 0.834 70 L CB -0.364 41.675 42.059 -0.034 0.000 0.944 70 L HN 0.292 nan 8.230 nan 0.000 0.451 71 K N -0.803 119.351 120.400 -0.410 0.000 2.283 71 K HA -0.043 4.274 4.320 -0.005 0.000 0.202 71 K C 1.022 177.419 176.600 -0.340 0.000 1.048 71 K CA 1.112 57.116 56.287 -0.472 0.000 0.948 71 K CB 0.055 32.271 32.500 -0.473 0.000 0.742 71 K HN 0.424 nan 8.250 nan 0.000 0.458 72 N N -1.393 117.059 118.700 -0.414 0.000 2.166 72 N HA 0.059 4.797 4.740 -0.005 0.000 0.222 72 N C -0.747 174.413 175.510 -0.583 0.000 1.282 72 N CA 0.269 52.958 53.050 -0.601 0.000 0.890 72 N CB 0.928 38.813 38.487 -1.003 0.000 1.114 72 N HN -0.028 nan 8.380 nan 0.000 0.494 73 Y N -0.783 119.557 120.300 0.066 0.000 2.545 73 Y HA 0.398 4.945 4.550 -0.005 0.000 0.348 73 Y C -0.369 175.683 175.900 0.253 0.000 1.002 73 Y CA -1.447 56.744 58.100 0.151 0.000 1.039 73 Y CB 0.259 38.779 38.460 0.101 0.000 1.271 73 Y HN -0.146 nan 8.280 nan 0.000 0.467 74 W N 1.396 122.802 121.300 0.177 0.000 2.209 74 W HA 0.434 5.090 4.660 -0.005 0.000 0.344 74 W C -0.560 176.039 176.519 0.133 0.000 1.285 74 W CA -0.477 56.941 57.345 0.122 0.000 1.267 74 W CB 0.088 29.606 29.460 0.096 0.000 1.167 74 W HN 0.087 nan 8.180 nan 0.000 0.574 75 V N 5.405 125.493 119.914 0.290 0.000 2.588 75 V HA 0.388 4.505 4.120 -0.005 0.000 0.304 75 V C -0.190 176.030 176.094 0.209 0.000 1.042 75 V CA -1.178 61.255 62.300 0.221 0.000 0.877 75 V CB 1.575 33.496 31.823 0.163 0.000 0.996 75 V HN 0.235 nan 8.190 nan 0.000 0.425 76 I N 4.672 125.365 120.570 0.205 0.000 2.312 76 I HA 0.343 4.510 4.170 -0.005 0.000 0.290 76 I C -0.289 175.938 176.117 0.182 0.000 1.008 76 I CA -0.666 60.760 61.300 0.210 0.000 1.226 76 I CB 1.770 39.901 38.000 0.219 0.000 1.371 76 I HN 0.292 nan 8.210 nan 0.000 0.468 77 V N 5.293 125.316 119.914 0.183 0.000 2.353 77 V HA 0.076 4.193 4.120 -0.005 0.000 0.264 77 V C 0.078 176.278 176.094 0.176 0.000 1.049 77 V CA -0.284 62.117 62.300 0.169 0.000 0.896 77 V CB 0.923 32.844 31.823 0.164 0.000 1.025 77 V HN 0.630 nan 8.190 nan 0.000 0.475 78 D N 4.339 124.836 120.400 0.161 0.000 2.522 78 D HA 0.298 4.936 4.640 -0.005 0.000 0.218 78 D C -0.533 175.849 176.300 0.137 0.000 1.149 78 D CA 0.065 54.158 54.000 0.156 0.000 0.981 78 D CB 0.136 41.021 40.800 0.142 0.000 1.041 78 D HN 0.530 nan 8.370 nan 0.000 0.518 79 D N 0.811 121.296 120.400 0.142 0.000 2.609 79 D HA 0.124 4.761 4.640 -0.005 0.000 0.239 79 D C 0.908 177.284 176.300 0.127 0.000 1.229 79 D CA -0.465 53.614 54.000 0.131 0.000 0.808 79 D CB 2.085 42.975 40.800 0.149 0.000 1.448 79 D HN 0.042 nan 8.370 nan 0.000 0.433 80 T N 0.116 114.735 114.554 0.108 0.000 2.720 80 T HA -0.146 4.201 4.350 -0.005 0.000 0.268 80 T C 0.413 175.196 174.700 0.139 0.000 1.037 80 T CA 1.129 63.284 62.100 0.092 0.000 1.144 80 T CB -0.373 68.531 68.868 0.059 0.000 0.864 80 T HN 0.592 nan 8.240 nan 0.000 0.444 81 N N -0.376 118.436 118.700 0.188 0.000 2.714 81 N HA -0.218 4.520 4.740 -0.005 0.000 0.253 81 N C 0.196 175.851 175.510 0.243 0.000 1.024 81 N CA 0.248 53.435 53.050 0.228 0.000 0.726 81 N CB -1.142 37.467 38.487 0.204 0.000 0.908 81 N HN 0.444 nan 8.380 nan 0.000 0.542 82 Y N 0.016 120.343 120.300 0.045 0.000 2.293 82 Y HA -0.066 4.481 4.550 -0.004 0.000 0.291 82 Y C 0.177 175.974 175.900 -0.172 0.000 1.137 82 Y CA 1.336 59.382 58.100 -0.090 0.000 1.202 82 Y CB 0.224 38.454 38.460 -0.384 0.000 0.990 82 Y HN 0.248 nan 8.280 nan 0.000 0.537 83 Y N 0.320 120.782 120.300 0.270 0.000 2.361 83 Y HA 0.166 4.713 4.550 -0.005 0.000 0.332 83 Y C 1.405 177.382 175.900 0.129 0.000 1.101 83 Y CA -0.540 57.653 58.100 0.155 0.000 1.137 83 Y CB 0.641 39.216 38.460 0.192 0.000 1.207 83 Y HN 0.105 nan 8.280 nan 0.000 0.463 84 N N -0.328 118.512 118.700 0.233 0.000 2.309 84 N HA -0.215 4.522 4.740 -0.005 0.000 0.182 84 N C 1.475 177.167 175.510 0.303 0.000 1.018 84 N CA 1.494 54.686 53.050 0.237 0.000 0.876 84 N CB -0.271 38.329 38.487 0.188 0.000 0.972 84 N HN 0.577 nan 8.380 nan 0.000 0.434 85 S N 0.203 116.062 115.700 0.265 0.000 2.383 85 S HA -0.198 4.269 4.470 -0.005 0.000 0.229 85 S C 1.944 176.639 174.600 0.157 0.000 1.030 85 S CA 1.272 59.576 58.200 0.173 0.000 1.002 85 S CB -0.589 62.685 63.200 0.123 0.000 0.829 85 S HN 0.379 nan 8.310 nan 0.000 0.467 86 M N 1.194 120.937 119.600 0.238 0.000 2.132 86 M HA 0.013 4.491 4.480 -0.005 0.000 0.263 86 M C 2.657 179.054 176.300 0.160 0.000 1.065 86 M CA 1.390 56.835 55.300 0.242 0.000 1.122 86 M CB -0.334 32.453 32.600 0.313 0.000 1.365 86 M HN 0.282 nan 8.290 nan 0.000 0.411 87 R N -0.343 120.269 120.500 0.187 0.000 2.115 87 R HA -0.087 4.250 4.340 -0.005 0.000 0.230 87 R C 2.309 178.640 176.300 0.051 0.000 1.111 87 R CA 0.988 57.185 56.100 0.163 0.000 0.976 87 R CB -0.496 29.953 30.300 0.249 0.000 0.870 87 R HN 0.392 nan 8.270 nan 0.000 0.445 88 R N 1.292 121.796 120.500 0.007 0.000 2.073 88 R HA -0.163 4.174 4.340 -0.005 0.000 0.234 88 R C 1.228 177.318 176.300 -0.350 0.000 1.134 88 R CA 2.012 57.886 56.100 -0.377 0.000 0.952 88 R CB -0.164 29.901 30.300 -0.392 0.000 0.850 88 R HN 0.118 nan 8.270 nan 0.000 0.433 89 D N 0.704 120.962 120.400 -0.237 0.000 2.123 89 D HA -0.168 4.469 4.640 -0.005 0.000 0.196 89 D C 2.040 178.073 176.300 -0.444 0.000 0.992 89 D CA 1.178 54.973 54.000 -0.341 0.000 0.833 89 D CB -0.181 40.416 40.800 -0.338 0.000 0.954 89 D HN 0.290 nan 8.370 nan 0.000 0.455 90 L N 0.276 121.298 121.223 -0.335 0.000 2.056 90 L HA -0.091 4.246 4.340 -0.005 0.000 0.207 90 L C 2.553 179.255 176.870 -0.280 0.000 1.078 90 L CA 0.590 55.265 54.840 -0.274 0.000 0.749 90 L CB -0.276 41.722 42.059 -0.101 0.000 0.901 90 L HN -0.003 nan 8.230 nan 0.000 0.433 91 I N 0.212 120.571 120.570 -0.353 0.000 2.264 91 I HA -0.312 3.855 4.170 -0.005 0.000 0.248 91 I C 2.086 177.951 176.117 -0.420 0.000 1.111 91 I CA 1.090 62.087 61.300 -0.506 0.000 1.382 91 I CB -0.414 37.182 38.000 -0.673 0.000 1.060 91 I HN 0.364 nan 8.210 nan 0.000 0.418 92 N N 0.841 119.290 118.700 -0.419 0.000 2.364 92 N HA -0.110 4.627 4.740 -0.005 0.000 0.183 92 N C 1.796 177.088 175.510 -0.364 0.000 1.022 92 N CA 1.218 54.023 53.050 -0.409 0.000 0.883 92 N CB -0.194 38.068 38.487 -0.375 0.000 0.965 92 N HN 0.426 nan 8.380 nan 0.000 0.438 93 I N 0.712 121.104 120.570 -0.297 0.000 2.233 93 I HA -0.174 3.993 4.170 -0.005 0.000 0.243 93 I C 2.345 178.393 176.117 -0.115 0.000 1.093 93 I CA 0.786 61.970 61.300 -0.194 0.000 1.380 93 I CB -0.400 37.531 38.000 -0.116 0.000 1.067 93 I HN 0.021 nan 8.210 nan 0.000 0.413 94 A N 1.063 123.826 122.820 -0.096 0.000 1.917 94 A HA -0.295 4.022 4.320 -0.005 0.000 0.219 94 A C 2.412 179.898 177.584 -0.163 0.000 1.182 94 A CA 2.196 54.240 52.037 0.012 0.000 0.633 94 A CB -0.619 18.473 19.000 0.154 0.000 0.819 94 A HN 0.388 nan 8.150 nan 0.000 0.448 95 K N 0.008 120.075 120.400 -0.555 0.000 2.097 95 K HA -0.181 4.136 4.320 -0.005 0.000 0.205 95 K C 2.147 178.367 176.600 -0.633 0.000 1.050 95 K CA 1.698 57.292 56.287 -1.156 0.000 0.938 95 K CB -0.196 31.547 32.500 -1.261 0.000 0.718 95 K HN 0.491 nan 8.250 nan 0.000 0.442 96 K N -0.338 119.759 120.400 -0.505 0.000 2.152 96 K HA -0.179 4.139 4.320 -0.005 0.000 0.206 96 K C 0.641 176.889 176.600 -0.587 0.000 1.048 96 K CA 1.467 57.421 56.287 -0.555 0.000 0.933 96 K CB -0.038 32.063 32.500 -0.666 0.000 0.721 96 K HN 0.206 nan 8.250 nan 0.000 0.447 97 Y N 0.620 120.833 120.300 -0.146 0.000 2.555 97 Y HA 0.226 4.773 4.550 -0.005 0.000 0.259 97 Y C -0.089 175.784 175.900 -0.045 0.000 1.179 97 Y CA -0.403 57.648 58.100 -0.082 0.000 1.230 97 Y CB -0.257 38.166 38.460 -0.061 0.000 1.146 97 Y HN 0.187 nan 8.280 nan 0.000 0.526 98 N N 1.644 120.361 118.700 0.029 0.000 2.725 98 N HA -0.197 4.540 4.740 -0.005 0.000 0.251 98 N C -1.038 174.602 175.510 0.217 0.000 1.031 98 N CA 0.125 53.260 53.050 0.141 0.000 0.720 98 N CB -0.314 38.240 38.487 0.112 0.000 0.930 98 N HN 0.093 nan 8.380 nan 0.000 0.543 99 K N 1.113 121.661 120.400 0.247 0.000 2.156 99 K HA 0.313 4.630 4.320 -0.005 0.000 0.254 99 K C 0.256 177.007 176.600 0.251 0.000 0.950 99 K CA -0.679 55.713 56.287 0.175 0.000 0.849 99 K CB 0.732 33.294 32.500 0.104 0.000 1.100 99 K HN 0.164 nan 8.250 nan 0.000 0.434 100 N N 1.545 120.272 118.700 0.046 0.000 2.381 100 N HA 0.021 4.758 4.740 -0.005 0.000 0.241 100 N C -0.360 175.156 175.510 0.011 0.000 1.279 100 N CA 0.589 53.595 53.050 -0.074 0.000 0.896 100 N CB 0.270 38.619 38.487 -0.230 0.000 1.118 100 N HN 0.457 nan 8.380 nan 0.000 0.438 101 Y N -2.471 117.745 120.300 -0.139 0.000 2.588 101 Y HA 0.736 5.283 4.550 -0.005 0.000 0.343 101 Y C -1.518 174.281 175.900 -0.168 0.000 1.065 101 Y CA -1.445 56.588 58.100 -0.112 0.000 1.038 101 Y CB 1.007 39.478 38.460 0.018 0.000 1.297 101 Y HN 0.471 nan 8.280 nan 0.000 0.467 102 A N 3.032 125.849 122.820 -0.006 0.000 2.402 102 A HA 0.693 5.010 4.320 -0.005 0.000 0.291 102 A C -1.486 176.241 177.584 0.239 0.000 1.051 102 A CA -0.686 51.323 52.037 -0.046 0.000 0.716 102 A CB 0.589 19.429 19.000 -0.268 0.000 1.223 102 A HN 0.768 nan 8.150 nan 0.000 0.425 103 I N 2.941 123.702 120.570 0.317 0.000 2.395 103 I HA 0.295 4.462 4.170 -0.005 0.000 0.289 103 I C -0.427 175.866 176.117 0.293 0.000 1.023 103 I CA -0.011 61.471 61.300 0.304 0.000 1.350 103 I CB 1.042 39.216 38.000 0.291 0.000 1.409 103 I HN 0.480 nan 8.210 nan 0.000 0.507 104 I N 7.032 127.756 120.570 0.257 0.000 2.382 104 I HA 0.160 4.327 4.170 -0.005 0.000 0.285 104 I C -0.921 175.297 176.117 0.169 0.000 1.007 104 I CA -0.801 60.621 61.300 0.204 0.000 1.142 104 I CB 1.211 39.328 38.000 0.195 0.000 1.289 104 I HN 0.448 nan 8.210 nan 0.000 0.453 105 Y N 8.106 128.413 120.300 0.011 0.000 2.383 105 Y HA 0.485 5.032 4.550 -0.005 0.000 0.344 105 Y C -0.934 174.923 175.900 -0.071 0.000 0.986 105 Y CA -1.070 57.032 58.100 0.004 0.000 1.175 105 Y CB 0.645 39.130 38.460 0.041 0.000 1.152 105 Y HN 0.364 nan 8.280 nan 0.000 0.511 106 L N 7.674 128.823 121.223 -0.123 0.000 2.275 106 L HA 0.483 4.820 4.340 -0.005 0.000 0.288 106 L C -0.358 176.260 176.870 -0.420 0.000 1.046 106 L CA -0.595 54.049 54.840 -0.327 0.000 0.805 106 L CB 1.115 43.023 42.059 -0.251 0.000 1.193 106 L HN 0.580 nan 8.230 nan 0.000 0.426 107 K N 2.680 122.811 120.400 -0.449 0.000 2.395 107 K HA 0.950 5.267 4.320 -0.005 0.000 0.247 107 K C -1.079 175.443 176.600 -0.130 0.000 0.973 107 K CA -0.809 55.279 56.287 -0.331 0.000 0.828 107 K CB 2.755 34.993 32.500 -0.438 0.000 1.272 107 K HN 0.640 nan 8.250 nan 0.000 0.439 108 A N 0.456 123.266 122.820 -0.016 0.000 2.608 108 A HA 0.492 4.809 4.320 -0.005 0.000 0.292 108 A C -0.949 176.704 177.584 0.116 0.000 1.066 108 A CA -0.875 51.178 52.037 0.026 0.000 0.676 108 A CB 1.048 20.055 19.000 0.012 0.000 1.277 108 A HN 0.717 nan 8.150 nan 0.000 0.413 109 S N 1.207 116.947 115.700 0.067 0.000 2.579 109 S HA 0.295 4.763 4.470 -0.005 0.000 0.275 109 S C 1.278 175.826 174.600 -0.087 0.000 1.345 109 S CA -0.090 58.138 58.200 0.046 0.000 1.031 109 S CB 0.608 63.807 63.200 -0.002 0.000 0.892 109 S HN 1.559 nan 8.310 nan 0.000 0.529 110 L N 1.051 122.021 121.223 -0.421 0.000 2.013 110 L HA -0.181 4.156 4.340 -0.005 0.000 0.212 110 L C 1.826 178.538 176.870 -0.264 0.000 1.073 110 L CA 2.324 56.788 54.840 -0.627 0.000 0.753 110 L CB -1.616 39.837 42.059 -1.009 0.000 0.890 110 L HN 0.814 nan 8.230 nan 0.000 0.432 111 D N -0.323 119.965 120.400 -0.187 0.000 2.160 111 D HA -0.215 4.422 4.640 -0.005 0.000 0.189 111 D C 2.235 178.493 176.300 -0.070 0.000 1.003 111 D CA 2.006 55.944 54.000 -0.103 0.000 0.846 111 D CB -0.122 40.636 40.800 -0.069 0.000 0.949 111 D HN 0.299 nan 8.370 nan 0.000 0.446 112 V N 0.919 120.800 119.914 -0.054 0.000 2.358 112 V HA -0.187 3.930 4.120 -0.005 0.000 0.246 112 V C 2.702 178.782 176.094 -0.024 0.000 1.047 112 V CA 0.869 63.153 62.300 -0.028 0.000 1.035 112 V CB -0.383 31.432 31.823 -0.013 0.000 0.658 112 V HN 0.216 nan 8.190 nan 0.000 0.452 113 L N -0.458 120.746 121.223 -0.031 0.000 2.013 113 L HA -0.228 4.109 4.340 -0.005 0.000 0.212 113 L C 2.482 179.336 176.870 -0.026 0.000 1.073 113 L CA 1.532 56.361 54.840 -0.018 0.000 0.753 113 L CB -0.620 41.434 42.059 -0.007 0.000 0.890 113 L HN 0.267 nan 8.230 nan 0.000 0.432 114 I N -0.349 120.193 120.570 -0.047 0.000 2.202 114 I HA -0.232 3.935 4.170 -0.005 0.000 0.242 114 I C 2.716 178.818 176.117 -0.025 0.000 1.091 114 I CA 1.449 62.726 61.300 -0.039 0.000 1.368 114 I CB -1.143 36.826 38.000 -0.052 0.000 1.058 114 I HN 0.313 nan 8.210 nan 0.000 0.410 115 R N 0.549 121.034 120.500 -0.025 0.000 2.091 115 R HA -0.153 4.184 4.340 -0.005 0.000 0.238 115 R C 2.451 178.746 176.300 -0.008 0.000 1.136 115 R CA 1.263 57.354 56.100 -0.015 0.000 0.959 115 R CB -0.321 29.970 30.300 -0.014 0.000 0.856 115 R HN 0.416 nan 8.270 nan 0.000 0.437 116 R N 0.319 120.816 120.500 -0.005 0.000 2.073 116 R HA -0.130 4.207 4.340 -0.005 0.000 0.234 116 R C 2.142 178.443 176.300 0.001 0.000 1.134 116 R CA 1.628 57.730 56.100 0.002 0.000 0.952 116 R CB -0.529 29.775 30.300 0.007 0.000 0.850 116 R HN 0.203 nan 8.270 nan 0.000 0.433 117 N N 1.139 119.837 118.700 -0.004 0.000 2.007 117 N HA -0.182 4.555 4.740 -0.005 0.000 0.197 117 N C 1.724 177.232 175.510 -0.004 0.000 1.050 117 N CA 1.633 54.680 53.050 -0.005 0.000 0.856 117 N CB -0.269 38.212 38.487 -0.011 0.000 1.050 117 N HN 0.109 nan 8.380 nan 0.000 0.423 118 I N 0.441 121.007 120.570 -0.007 0.000 2.185 118 I HA -0.270 3.897 4.170 -0.005 0.000 0.246 118 I C 2.002 178.119 176.117 -0.001 0.000 1.088 118 I CA 1.354 62.651 61.300 -0.005 0.000 1.347 118 I CB -0.323 37.673 38.000 -0.007 0.000 1.041 118 I HN 0.368 nan 8.210 nan 0.000 0.415 119 E N 0.585 120.785 120.200 0.000 0.000 2.515 119 E HA -0.118 4.230 4.350 -0.005 0.000 0.201 119 E C 1.349 177.952 176.600 0.006 0.000 1.071 119 E CA 0.457 56.859 56.400 0.003 0.000 0.880 119 E CB 0.176 29.878 29.700 0.005 0.000 0.828 119 E HN 0.410 nan 8.360 nan 0.000 0.540 120 R N -1.733 118.770 120.500 0.005 0.000 2.565 120 R HA 0.222 4.559 4.340 -0.005 0.000 0.347 120 R C 0.636 176.939 176.300 0.005 0.000 1.010 120 R CA 0.420 56.524 56.100 0.007 0.000 1.126 120 R CB 1.366 31.671 30.300 0.009 0.000 1.331 120 R HN 0.138 nan 8.270 nan 0.000 0.552 121 G N 1.800 110.601 108.800 0.003 0.000 2.141 121 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.231 121 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.231 121 G C 0.071 174.971 174.900 -0.000 0.000 0.984 121 G CA 0.121 45.223 45.100 0.002 0.000 0.660 121 G HN 0.409 nan 8.290 nan 0.000 0.525 122 E N -0.766 119.433 120.200 -0.002 0.000 2.320 122 E HA -0.254 4.094 4.350 -0.005 0.000 0.234 122 E C 1.676 178.271 176.600 -0.009 0.000 1.183 122 E CA 1.122 57.518 56.400 -0.006 0.000 0.713 122 E CB -0.872 28.825 29.700 -0.005 0.000 1.226 122 E HN 0.774 nan 8.360 nan 0.000 0.382 123 K N -0.434 119.961 120.400 -0.008 0.000 2.160 123 K HA -0.073 4.244 4.320 -0.005 0.000 0.206 123 K C 1.027 177.612 176.600 -0.026 0.000 1.047 123 K CA 1.224 57.504 56.287 -0.012 0.000 0.930 123 K CB 0.044 32.540 32.500 -0.007 0.000 0.720 123 K HN 0.343 nan 8.250 nan 0.000 0.450 124 I N 1.239 121.791 120.570 -0.029 0.000 2.441 124 I HA 0.205 4.372 4.170 -0.005 0.000 0.295 124 I C -2.501 173.599 176.117 -0.028 0.000 0.994 124 I CA -3.150 58.125 61.300 -0.041 0.000 1.144 124 I CB 1.749 39.718 38.000 -0.052 0.000 1.314 124 I HN -0.297 nan 8.210 nan 0.000 0.445 125 P HA 0.039 nan 4.420 nan 0.000 0.265 125 P C 0.037 177.328 177.300 -0.015 0.000 1.193 125 P CA 0.114 63.205 63.100 -0.014 0.000 0.765 125 P CB 0.421 32.116 31.700 -0.009 0.000 0.823 126 N N 2.553 121.246 118.700 -0.011 0.000 2.149 126 N HA -0.171 4.566 4.740 -0.005 0.000 0.188 126 N C 1.229 176.734 175.510 -0.009 0.000 1.019 126 N CA 1.489 54.531 53.050 -0.013 0.000 0.857 126 N CB -0.271 38.208 38.487 -0.014 0.000 0.997 126 N HN 0.505 nan 8.380 nan 0.000 0.426 127 E N 0.234 120.432 120.200 -0.004 0.000 2.110 127 E HA -0.067 4.280 4.350 -0.005 0.000 0.193 127 E C 2.040 178.645 176.600 0.007 0.000 0.988 127 E CA 0.452 56.854 56.400 0.004 0.000 0.804 127 E CB -0.180 29.525 29.700 0.007 0.000 0.745 127 E HN 0.100 nan 8.360 nan 0.000 0.458 128 V N 0.926 120.838 119.914 -0.002 0.000 2.379 128 V HA -0.196 3.921 4.120 -0.005 0.000 0.245 128 V C 2.074 178.164 176.094 -0.007 0.000 1.044 128 V CA 1.079 63.373 62.300 -0.010 0.000 1.036 128 V CB -0.350 31.454 31.823 -0.032 0.000 0.664 128 V HN 0.292 nan 8.190 nan 0.000 0.453 129 I N 0.287 120.854 120.570 -0.006 0.000 2.208 129 I HA -0.272 3.895 4.170 -0.005 0.000 0.245 129 I C 2.454 178.609 176.117 0.064 0.000 1.097 129 I CA 1.819 63.127 61.300 0.013 0.000 1.363 129 I CB -1.020 36.980 38.000 0.001 0.000 1.051 129 I HN 0.383 nan 8.210 nan 0.000 0.413 130 K N 0.907 121.331 120.400 0.040 0.000 2.044 130 K HA -0.253 4.065 4.320 -0.005 0.000 0.210 130 K C 2.143 178.821 176.600 0.130 0.000 1.049 130 K CA 1.698 58.021 56.287 0.060 0.000 0.927 130 K CB -0.232 32.279 32.500 0.019 0.000 0.713 130 K HN 0.042 nan 8.250 nan 0.000 0.443 131 K N 1.199 121.655 120.400 0.092 0.000 2.148 131 K HA -0.016 4.301 4.320 -0.005 0.000 0.204 131 K C 1.885 178.572 176.600 0.146 0.000 1.050 131 K CA 1.333 57.682 56.287 0.102 0.000 0.942 131 K CB -0.014 32.522 32.500 0.060 0.000 0.724 131 K HN 0.075 nan 8.250 nan 0.000 0.446 132 M N -1.036 118.641 119.600 0.130 0.000 2.175 132 M HA -0.124 4.353 4.480 -0.005 0.000 0.264 132 M C 1.801 178.290 176.300 0.315 0.000 1.063 132 M CA 1.528 56.944 55.300 0.192 0.000 1.119 132 M CB -0.413 32.199 32.600 0.020 0.000 1.377 132 M HN 0.152 nan 8.290 nan 0.000 0.415 133 Y N 1.588 121.964 120.300 0.128 0.000 2.128 133 Y HA -0.272 4.275 4.550 -0.005 0.000 0.284 133 Y C 2.114 178.106 175.900 0.154 0.000 1.154 133 Y CA 2.012 60.189 58.100 0.129 0.000 1.149 133 Y CB -0.109 38.395 38.460 0.072 0.000 0.976 133 Y HN 0.265 nan 8.280 nan 0.000 0.505 134 E N -0.366 120.005 120.200 0.284 0.000 2.051 134 E HA -0.194 4.153 4.350 -0.005 0.000 0.192 134 E C 1.840 178.503 176.600 0.105 0.000 0.991 134 E CA 1.239 57.745 56.400 0.176 0.000 0.799 134 E CB -0.095 29.700 29.700 0.157 0.000 0.748 134 E HN 0.275 nan 8.360 nan 0.000 0.449 135 K N 0.394 120.887 120.400 0.155 0.000 2.426 135 K HA 0.070 4.387 4.320 -0.005 0.000 0.193 135 K C 0.297 176.931 176.600 0.057 0.000 1.028 135 K CA -0.146 56.217 56.287 0.127 0.000 1.047 135 K CB -0.189 32.430 32.500 0.198 0.000 0.821 135 K HN 0.093 nan 8.250 nan 0.000 0.513 136 F N 2.928 122.794 119.950 -0.138 0.000 2.578 136 F HA -0.065 4.460 4.527 -0.004 0.000 0.381 136 F C 0.043 175.632 175.800 -0.351 0.000 1.069 136 F CA -0.126 57.635 58.000 -0.399 0.000 1.231 136 F CB 0.494 39.312 39.000 -0.303 0.000 1.086 136 F HN -0.078 nan 8.300 nan 0.000 0.564 137 D N 6.806 126.627 120.400 -0.966 0.000 2.317 137 D HA 0.099 4.736 4.640 -0.005 0.000 0.234 137 D C -0.226 175.207 176.300 -1.445 0.000 1.112 137 D CA -0.118 53.346 54.000 -0.894 0.000 0.840 137 D CB 1.008 41.479 40.800 -0.549 0.000 1.078 137 D HN 0.603 nan 8.370 nan 0.000 0.486 138 E N 2.472 121.993 120.200 -1.131 0.000 2.415 138 E HA 0.113 4.460 4.350 -0.005 0.000 0.262 138 E C -2.082 174.068 176.600 -0.750 0.000 1.038 138 E CA -1.340 54.421 56.400 -1.066 0.000 0.921 138 E CB 0.274 29.639 29.700 -0.558 0.000 0.950 138 E HN 0.117 nan 8.360 nan 0.000 0.438 139 P HA -0.049 nan 4.420 nan 0.000 0.265 139 P C 0.541 177.666 177.300 -0.291 0.000 1.187 139 P CA 0.840 63.709 63.100 -0.386 0.000 0.766 139 P CB 0.431 31.974 31.700 -0.262 0.000 0.820 140 G N 2.207 110.847 108.800 -0.266 0.000 2.176 140 G HA2 -0.326 3.632 3.960 -0.005 0.000 0.253 140 G HA3 -0.326 3.632 3.960 -0.005 0.000 0.253 140 G C 1.148 175.899 174.900 -0.249 0.000 0.979 140 G CA 0.438 45.397 45.100 -0.236 0.000 0.641 140 G HN 0.627 nan 8.290 nan 0.000 0.530 141 K N 0.576 120.806 120.400 -0.282 0.000 2.211 141 K HA -0.080 4.237 4.320 -0.005 0.000 0.204 141 K C 2.095 178.522 176.600 -0.289 0.000 1.047 141 K CA 1.866 57.992 56.287 -0.267 0.000 0.935 141 K CB -0.112 32.213 32.500 -0.291 0.000 0.728 141 K HN 0.512 nan 8.250 nan 0.000 0.452 142 K N -1.601 118.574 120.400 -0.375 0.000 2.494 142 K HA 0.093 4.411 4.320 -0.005 0.000 0.201 142 K C -0.422 175.768 176.600 -0.683 0.000 1.338 142 K CA -0.167 55.789 56.287 -0.551 0.000 0.935 142 K CB 0.481 32.559 32.500 -0.702 0.000 1.514 142 K HN -0.079 nan 8.250 nan 0.000 0.490 143 Y N 1.440 121.458 120.300 -0.469 0.000 2.387 143 Y HA 0.183 4.730 4.550 -0.005 0.000 0.336 143 Y C 0.875 176.423 175.900 -0.587 0.000 1.067 143 Y CA -0.851 56.871 58.100 -0.630 0.000 1.114 143 Y CB 1.693 39.342 38.460 -1.351 0.000 1.208 143 Y HN 0.002 nan 8.280 nan 0.000 0.458 144 K N 2.211 122.508 120.400 -0.173 0.000 2.097 144 K HA -0.127 4.191 4.320 -0.005 0.000 0.205 144 K C 1.450 178.058 176.600 0.014 0.000 1.050 144 K CA 1.732 57.980 56.287 -0.064 0.000 0.938 144 K CB -0.436 32.081 32.500 0.028 0.000 0.718 144 K HN 0.881 nan 8.250 nan 0.000 0.442 145 W N 0.434 121.831 121.300 0.161 0.000 2.468 145 W HA -0.069 4.588 4.660 -0.005 0.000 0.262 145 W C 0.243 176.892 176.519 0.217 0.000 1.241 145 W CA 0.847 58.309 57.345 0.195 0.000 1.232 145 W CB -0.496 29.057 29.460 0.155 0.000 1.124 145 W HN 0.196 nan 8.180 nan 0.000 0.597 146 D N 0.838 121.098 120.400 -0.233 0.000 2.349 146 D HA 0.013 4.650 4.640 -0.005 0.000 0.214 146 D C -0.147 176.122 176.300 -0.053 0.000 1.063 146 D CA 0.133 54.001 54.000 -0.221 0.000 0.847 146 D CB 0.020 40.373 40.800 -0.744 0.000 0.933 146 D HN 0.112 nan 8.370 nan 0.000 0.513 147 E N 1.332 121.528 120.200 -0.007 0.000 2.344 147 E HA 0.169 4.516 4.350 -0.005 0.000 0.270 147 E C -2.213 174.445 176.600 0.097 0.000 1.021 147 E CA -1.657 54.749 56.400 0.011 0.000 0.887 147 E CB 0.781 30.484 29.700 0.004 0.000 0.997 147 E HN 0.162 nan 8.360 nan 0.000 0.429 148 P HA -0.099 nan 4.420 nan 0.000 0.264 148 P C -0.303 177.105 177.300 0.180 0.000 1.193 148 P CA 0.302 63.499 63.100 0.163 0.000 0.763 148 P CB 0.328 32.128 31.700 0.166 0.000 0.810 149 F N 4.232 124.217 119.950 0.058 0.000 2.146 149 F HA 0.008 4.533 4.527 -0.005 0.000 0.298 149 F C 0.310 176.135 175.800 0.042 0.000 1.096 149 F CA 1.220 59.237 58.000 0.028 0.000 1.275 149 F CB 0.278 39.289 39.000 0.019 0.000 1.008 149 F HN 0.130 nan 8.300 nan 0.000 0.480 150 L N 0.960 122.197 121.223 0.023 0.000 2.401 150 L HA 0.430 4.767 4.340 -0.005 0.000 0.266 150 L C -0.987 175.887 176.870 0.006 0.000 0.991 150 L CA -0.801 53.988 54.840 -0.084 0.000 0.818 150 L CB 2.605 44.631 42.059 -0.055 0.000 1.321 150 L HN -0.193 nan 8.230 nan 0.000 0.413 151 I N 3.964 124.508 120.570 -0.044 0.000 2.382 151 I HA 0.389 4.556 4.170 -0.005 0.000 0.286 151 I C -0.742 175.289 176.117 -0.143 0.000 1.002 151 I CA -0.581 60.678 61.300 -0.068 0.000 1.135 151 I CB 1.765 39.744 38.000 -0.035 0.000 1.288 151 I HN 0.289 nan 8.210 nan 0.000 0.448 152 I N 4.904 125.344 120.570 -0.217 0.000 2.378 152 I HA 0.214 4.381 4.170 -0.005 0.000 0.291 152 I C -0.109 175.876 176.117 -0.221 0.000 0.992 152 I CA -0.391 60.786 61.300 -0.204 0.000 1.154 152 I CB 1.513 39.368 38.000 -0.241 0.000 1.315 152 I HN 0.506 nan 8.210 nan 0.000 0.448 153 D N 4.985 125.294 120.400 -0.153 0.000 2.352 153 D HA 0.068 4.705 4.640 -0.005 0.000 0.245 153 D C 1.256 177.504 176.300 -0.086 0.000 1.224 153 D CA -0.075 53.852 54.000 -0.123 0.000 0.879 153 D CB 1.015 41.764 40.800 -0.085 0.000 1.057 153 D HN 0.658 nan 8.370 nan 0.000 0.491 154 T N -0.109 114.396 114.554 -0.081 0.000 3.160 154 T HA -0.045 4.302 4.350 -0.005 0.000 0.257 154 T C 1.440 176.137 174.700 -0.005 0.000 1.147 154 T CA 0.302 62.385 62.100 -0.028 0.000 1.064 154 T CB -0.101 68.757 68.868 -0.017 0.000 0.949 154 T HN 0.208 nan 8.240 nan 0.000 0.526 155 T N 1.350 115.894 114.554 -0.017 0.000 3.113 155 T HA 0.174 4.521 4.350 -0.005 0.000 0.256 155 T C 0.502 175.201 174.700 -0.002 0.000 1.131 155 T CA 0.499 62.596 62.100 -0.006 0.000 1.074 155 T CB 0.018 68.881 68.868 -0.009 0.000 0.944 155 T HN 0.515 nan 8.240 nan 0.000 0.516 156 K N 0.891 121.286 120.400 -0.008 0.000 2.400 156 K HA 0.400 4.717 4.320 -0.005 0.000 0.246 156 K C -1.251 175.349 176.600 0.001 0.000 0.995 156 K CA -1.045 55.238 56.287 -0.006 0.000 0.840 156 K CB 1.204 33.692 32.500 -0.020 0.000 1.293 156 K HN -0.129 nan 8.250 nan 0.000 0.445 157 D N 1.183 121.586 120.400 0.005 0.000 2.423 157 D HA 0.117 4.755 4.640 -0.005 0.000 0.238 157 D C -0.372 175.914 176.300 -0.024 0.000 1.142 157 D CA 0.466 54.474 54.000 0.013 0.000 0.884 157 D CB 0.440 41.252 40.800 0.019 0.000 1.199 157 D HN 0.242 nan 8.370 nan 0.000 0.438 158 I N 1.415 121.957 120.570 -0.046 0.000 2.406 158 I HA 0.090 4.257 4.170 -0.005 0.000 0.290 158 I C 0.010 175.985 176.117 -0.237 0.000 0.999 158 I CA -0.782 60.392 61.300 -0.209 0.000 1.124 158 I CB 1.738 39.490 38.000 -0.413 0.000 1.289 158 I HN 0.096 nan 8.210 nan 0.000 0.441 159 D N 6.076 126.358 120.400 -0.197 0.000 2.453 159 D HA 0.146 4.783 4.640 -0.005 0.000 0.223 159 D C 0.666 176.893 176.300 -0.120 0.000 1.183 159 D CA -0.033 53.911 54.000 -0.093 0.000 0.933 159 D CB 0.367 41.141 40.800 -0.043 0.000 1.038 159 D HN 0.297 nan 8.370 nan 0.000 0.513 160 F N 1.963 121.920 119.950 0.011 0.000 2.293 160 F HA -0.036 4.489 4.527 -0.004 0.000 0.300 160 F C 2.026 177.825 175.800 -0.001 0.000 1.086 160 F CA 0.663 58.654 58.000 -0.015 0.000 1.375 160 F CB -0.258 38.700 39.000 -0.070 0.000 1.045 160 F HN 0.366 nan 8.300 nan 0.000 0.516 161 N N -0.364 118.430 118.700 0.157 0.000 2.188 161 N HA -0.173 4.564 4.740 -0.005 0.000 0.184 161 N C 1.925 177.483 175.510 0.079 0.000 1.018 161 N CA 0.794 53.902 53.050 0.097 0.000 0.858 161 N CB -0.081 38.446 38.487 0.067 0.000 0.989 161 N HN 0.076 nan 8.380 nan 0.000 0.426 162 E N 1.283 121.517 120.200 0.056 0.000 2.047 162 E HA -0.104 4.243 4.350 -0.005 0.000 0.191 162 E C 1.946 178.586 176.600 0.067 0.000 0.987 162 E CA 0.812 57.237 56.400 0.042 0.000 0.799 162 E CB -0.087 29.618 29.700 0.008 0.000 0.752 162 E HN 0.382 nan 8.360 nan 0.000 0.449 163 I N 0.759 121.372 120.570 0.072 0.000 2.163 163 I HA -0.297 3.870 4.170 -0.005 0.000 0.243 163 I C 2.548 178.788 176.117 0.205 0.000 1.085 163 I CA 1.188 62.570 61.300 0.136 0.000 1.347 163 I CB -0.423 37.658 38.000 0.136 0.000 1.044 163 I HN 0.037 nan 8.210 nan 0.000 0.408 164 A N 0.879 123.806 122.820 0.180 0.000 1.883 164 A HA -0.297 4.020 4.320 -0.005 0.000 0.217 164 A C 2.397 180.084 177.584 0.172 0.000 1.186 164 A CA 2.212 54.352 52.037 0.172 0.000 0.624 164 A CB -0.654 18.406 19.000 0.100 0.000 0.822 164 A HN 0.402 nan 8.150 nan 0.000 0.444 165 K N -0.284 120.195 120.400 0.132 0.000 2.044 165 K HA -0.224 4.094 4.320 -0.005 0.000 0.210 165 K C 1.964 178.666 176.600 0.168 0.000 1.049 165 K CA 1.786 58.147 56.287 0.123 0.000 0.927 165 K CB -0.161 32.391 32.500 0.086 0.000 0.713 165 K HN 0.324 nan 8.250 nan 0.000 0.443 166 K N 0.669 121.185 120.400 0.194 0.000 2.057 166 K HA -0.128 4.189 4.320 -0.005 0.000 0.207 166 K C 2.266 179.118 176.600 0.421 0.000 1.049 166 K CA 1.250 57.703 56.287 0.277 0.000 0.931 166 K CB -0.272 32.349 32.500 0.202 0.000 0.714 166 K HN 0.273 nan 8.250 nan 0.000 0.440 167 L N 0.633 122.103 121.223 0.412 0.000 2.056 167 L HA -0.131 4.206 4.340 -0.005 0.000 0.207 167 L C 2.492 179.551 176.870 0.315 0.000 1.078 167 L CA 0.943 55.984 54.840 0.335 0.000 0.749 167 L CB -0.423 41.903 42.059 0.444 0.000 0.901 167 L HN 0.077 nan 8.230 nan 0.000 0.433 168 I N -0.214 120.579 120.570 0.373 0.000 2.226 168 I HA -0.285 3.882 4.170 -0.005 0.000 0.245 168 I C 2.452 178.694 176.117 0.209 0.000 1.100 168 I CA 1.345 62.854 61.300 0.349 0.000 1.374 168 I CB -0.248 37.881 38.000 0.214 0.000 1.057 168 I HN 0.298 nan 8.210 nan 0.000 0.413 169 E N 0.673 120.973 120.200 0.168 0.000 2.077 169 E HA -0.289 4.058 4.350 -0.005 0.000 0.193 169 E C 2.151 178.795 176.600 0.072 0.000 0.989 169 E CA 1.225 57.696 56.400 0.118 0.000 0.800 169 E CB -0.082 29.694 29.700 0.126 0.000 0.746 169 E HN 0.343 nan 8.360 nan 0.000 0.452 170 K N 0.867 121.295 120.400 0.046 0.000 2.097 170 K HA -0.147 4.171 4.320 -0.005 0.000 0.206 170 K C 2.211 178.724 176.600 -0.146 0.000 1.049 170 K CA 1.584 57.796 56.287 -0.124 0.000 0.933 170 K CB -0.056 32.161 32.500 -0.472 0.000 0.717 170 K HN 0.089 nan 8.250 nan 0.000 0.442 171 S N 0.134 115.779 115.700 -0.091 0.000 2.507 171 S HA -0.071 4.397 4.470 -0.005 0.000 0.235 171 S C 1.325 175.912 174.600 -0.021 0.000 0.988 171 S CA 0.804 58.941 58.200 -0.106 0.000 0.944 171 S CB -0.074 63.109 63.200 -0.028 0.000 0.762 171 S HN 0.297 nan 8.310 nan 0.000 0.526 172 K N 0.836 121.243 120.400 0.012 0.000 2.404 172 K HA 0.216 4.534 4.320 -0.005 0.000 0.194 172 K C 0.221 176.818 176.600 -0.005 0.000 1.023 172 K CA 0.065 56.366 56.287 0.023 0.000 1.094 172 K CB 0.255 32.783 32.500 0.046 0.000 0.841 172 K HN 0.577 nan 8.250 nan 0.000 0.523 173 E N 1.098 121.276 120.200 -0.038 0.000 2.392 173 E HA 0.127 4.475 4.350 -0.005 0.000 0.259 173 E C -0.302 176.263 176.600 -0.059 0.000 1.108 173 E CA -0.287 56.082 56.400 -0.052 0.000 0.916 173 E CB 0.986 30.636 29.700 -0.083 0.000 0.989 173 E HN 0.056 nan 8.360 nan 0.000 0.432 174 I N 3.650 124.189 120.570 -0.052 0.000 2.452 174 I HA 0.083 4.250 4.170 -0.005 0.000 0.287 174 I C -2.046 174.017 176.117 -0.091 0.000 1.079 174 I CA -1.788 59.485 61.300 -0.046 0.000 1.387 174 I CB 0.258 38.242 38.000 -0.027 0.000 1.404 174 I HN 0.169 nan 8.210 nan 0.000 0.522 175 P HA 0.172 nan 4.420 nan 0.000 0.268 175 P C -1.098 176.030 177.300 -0.287 0.000 1.205 175 P CA -0.282 62.688 63.100 -0.216 0.000 0.771 175 P CB 0.556 32.240 31.700 -0.028 0.000 0.858 176 K N 2.379 122.439 120.400 -0.568 0.000 2.507 176 K HA 0.571 4.888 4.320 -0.005 0.000 0.252 176 K C -1.044 175.198 176.600 -0.596 0.000 0.943 176 K CA -0.166 55.888 56.287 -0.389 0.000 0.808 176 K CB 0.853 33.230 32.500 -0.206 0.000 1.142 176 K HN 0.267 nan 8.250 nan 0.000 0.426 189 N N 0.908 119.604 118.700 -0.008 0.000 2.515 189 N HA -0.038 4.700 4.740 -0.005 0.000 0.185 189 N C 1.153 176.633 175.510 -0.051 0.000 1.109 189 N CA 0.239 53.268 53.050 -0.035 0.000 0.903 189 N CB 0.182 38.659 38.487 -0.016 0.000 0.969 189 N HN 0.434 nan 8.380 nan 0.000 0.450 190 I N 0.711 121.263 120.570 -0.030 0.000 2.439 190 I HA -0.119 4.048 4.170 -0.005 0.000 0.251 190 I C 2.345 178.439 176.117 -0.039 0.000 1.139 190 I CA 0.808 62.091 61.300 -0.027 0.000 1.438 190 I CB -0.504 37.488 38.000 -0.013 0.000 1.085 190 I HN 0.233 nan 8.210 nan 0.000 0.427 191 S N 0.058 115.735 115.700 -0.038 0.000 2.368 191 S HA -0.167 4.300 4.470 -0.005 0.000 0.224 191 S C 1.750 176.304 174.600 -0.077 0.000 1.029 191 S CA 1.560 59.739 58.200 -0.035 0.000 0.988 191 S CB -0.377 62.817 63.200 -0.009 0.000 0.838 191 S HN 0.489 nan 8.310 nan 0.000 0.462 192 D N 1.240 121.544 120.400 -0.160 0.000 2.097 192 D HA -0.096 4.541 4.640 -0.005 0.000 0.195 192 D C 1.962 178.020 176.300 -0.403 0.000 0.989 192 D CA 1.164 54.888 54.000 -0.460 0.000 0.827 192 D CB -0.384 40.059 40.800 -0.595 0.000 0.966 192 D HN 0.343 nan 8.370 nan 0.000 0.456 193 K N 1.087 121.362 120.400 -0.208 0.000 2.026 193 K HA -0.069 4.248 4.320 -0.005 0.000 0.208 193 K C 2.038 178.609 176.600 -0.049 0.000 1.048 193 K CA 0.984 57.208 56.287 -0.105 0.000 0.929 193 K CB -0.533 31.938 32.500 -0.048 0.000 0.713 193 K HN 0.155 nan 8.250 nan 0.000 0.439 194 I N 0.496 121.043 120.570 -0.038 0.000 2.202 194 I HA -0.219 3.949 4.170 -0.005 0.000 0.242 194 I C 2.072 178.178 176.117 -0.019 0.000 1.091 194 I CA 1.685 62.980 61.300 -0.009 0.000 1.368 194 I CB -0.521 37.481 38.000 0.004 0.000 1.058 194 I HN 0.319 nan 8.210 nan 0.000 0.410 195 D N 1.254 121.649 120.400 -0.009 0.000 2.116 195 D HA -0.283 4.354 4.640 -0.005 0.000 0.193 195 D C 2.213 178.559 176.300 0.078 0.000 0.998 195 D CA 1.734 55.766 54.000 0.054 0.000 0.836 195 D CB 0.012 40.911 40.800 0.165 0.000 0.951 195 D HN 0.179 nan 8.370 nan 0.000 0.449 196 K N -0.061 120.388 120.400 0.081 0.000 2.001 196 K HA -0.159 4.158 4.320 -0.005 0.000 0.208 196 K C 1.897 178.538 176.600 0.067 0.000 1.048 196 K CA 1.291 57.656 56.287 0.130 0.000 0.932 196 K CB 0.019 32.584 32.500 0.108 0.000 0.715 196 K HN 0.043 nan 8.250 nan 0.000 0.437 197 E N 0.468 120.711 120.200 0.071 0.000 2.107 197 E HA -0.120 4.227 4.350 -0.005 0.000 0.191 197 E C 2.140 178.793 176.600 0.088 0.000 0.982 197 E CA 1.763 58.243 56.400 0.133 0.000 0.809 197 E CB -0.601 29.203 29.700 0.174 0.000 0.756 197 E HN 0.629 nan 8.360 nan 0.000 0.459 198 T N -0.178 114.347 114.554 -0.048 0.000 2.788 198 T HA -0.186 4.162 4.350 -0.005 0.000 0.268 198 T C 2.046 176.693 174.700 -0.089 0.000 1.044 198 T CA 1.363 63.313 62.100 -0.250 0.000 1.139 198 T CB -0.184 68.256 68.868 -0.713 0.000 0.867 198 T HN 0.113 nan 8.240 nan 0.000 0.454 199 R N 1.385 121.846 120.500 -0.064 0.000 2.073 199 R HA -0.093 4.244 4.340 -0.005 0.000 0.234 199 R C 2.509 178.775 176.300 -0.058 0.000 1.134 199 R CA 1.698 57.769 56.100 -0.050 0.000 0.952 199 R CB -0.255 29.999 30.300 -0.076 0.000 0.850 199 R HN 0.341 nan 8.270 nan 0.000 0.433 200 K N 0.784 121.127 120.400 -0.095 0.000 2.057 200 K HA -0.058 4.259 4.320 -0.005 0.000 0.207 200 K C 1.849 178.319 176.600 -0.217 0.000 1.049 200 K CA 1.594 57.716 56.287 -0.275 0.000 0.931 200 K CB -0.246 31.977 32.500 -0.461 0.000 0.714 200 K HN 0.293 nan 8.250 nan 0.000 0.440 201 I N -0.253 120.355 120.570 0.063 0.000 2.179 201 I HA -0.262 3.905 4.170 -0.005 0.000 0.242 201 I C 2.053 178.344 176.117 0.290 0.000 1.088 201 I CA 0.860 62.334 61.300 0.291 0.000 1.357 201 I CB -0.243 38.030 38.000 0.454 0.000 1.051 201 I HN -0.052 nan 8.210 nan 0.000 0.409 202 V N 0.396 120.450 119.914 0.232 0.000 2.287 202 V HA -0.325 3.793 4.120 -0.005 0.000 0.248 202 V C 2.561 178.717 176.094 0.102 0.000 1.053 202 V CA 2.406 64.798 62.300 0.154 0.000 1.027 202 V CB -0.574 31.326 31.823 0.128 0.000 0.646 202 V HN 0.409 nan 8.190 nan 0.000 0.447 203 S N -0.768 114.946 115.700 0.024 0.000 2.370 203 S HA -0.209 4.258 4.470 -0.005 0.000 0.226 203 S C 1.935 176.528 174.600 -0.012 0.000 1.033 203 S CA 1.368 59.554 58.200 -0.024 0.000 1.011 203 S CB -0.331 62.809 63.200 -0.099 0.000 0.852 203 S HN 0.606 nan 8.310 nan 0.000 0.457 204 E N 0.206 120.395 120.200 -0.018 0.000 2.110 204 E HA -0.108 4.239 4.350 -0.005 0.000 0.193 204 E C 1.790 178.405 176.600 0.026 0.000 0.988 204 E CA 1.014 57.410 56.400 -0.006 0.000 0.804 204 E CB -0.271 29.441 29.700 0.019 0.000 0.745 204 E HN 0.613 nan 8.360 nan 0.000 0.458 205 Y N 0.819 121.114 120.300 -0.008 0.000 2.163 205 Y HA -0.104 4.444 4.550 -0.003 0.000 0.288 205 Y C 2.377 178.270 175.900 -0.011 0.000 1.136 205 Y CA 0.862 58.955 58.100 -0.012 0.000 1.147 205 Y CB -0.312 38.127 38.460 -0.036 0.000 0.987 205 Y HN -0.033 nan 8.280 nan 0.000 0.509 206 I N 0.086 120.744 120.570 0.148 0.000 2.118 206 I HA -0.403 3.764 4.170 -0.005 0.000 0.241 206 I C 2.175 178.316 176.117 0.040 0.000 1.070 206 I CA 1.741 63.087 61.300 0.076 0.000 1.327 206 I CB -0.394 37.635 38.000 0.048 0.000 1.034 206 I HN 0.194 nan 8.210 nan 0.000 0.405 207 K N 0.465 120.877 120.400 0.020 0.000 2.057 207 K HA -0.148 4.169 4.320 -0.005 0.000 0.207 207 K C 2.132 178.728 176.600 -0.006 0.000 1.049 207 K CA 1.943 58.231 56.287 0.001 0.000 0.931 207 K CB -0.258 32.235 32.500 -0.012 0.000 0.714 207 K HN 0.418 nan 8.250 nan 0.000 0.440 208 S N 0.408 116.094 115.700 -0.024 0.000 2.503 208 S HA 0.083 4.551 4.470 -0.005 0.000 0.217 208 S C 1.372 175.949 174.600 -0.037 0.000 0.999 208 S CA 0.185 58.358 58.200 -0.044 0.000 0.914 208 S CB 0.205 63.351 63.200 -0.090 0.000 0.782 208 S HN 0.144 nan 8.310 nan 0.000 0.520 209 K N 0.837 121.229 120.400 -0.014 0.000 2.373 209 K HA 0.278 4.596 4.320 -0.005 0.000 0.202 209 K C -0.579 176.033 176.600 0.019 0.000 1.025 209 K CA -0.284 56.007 56.287 0.008 0.000 1.115 209 K CB 0.160 32.684 32.500 0.040 0.000 0.858 209 K HN 0.155 nan 8.250 nan 0.000 0.525 210 K N 1.602 122.011 120.400 0.015 0.000 3.730 210 K HA -0.185 4.132 4.320 -0.005 0.000 0.276 210 K C -0.765 175.850 176.600 0.025 0.000 0.904 210 K CA 0.042 56.339 56.287 0.016 0.000 0.741 210 K CB -1.103 31.403 32.500 0.010 0.000 1.542 210 K HN 0.052 nan 8.250 nan 0.000 0.446 211 L N 1.613 122.857 121.223 0.035 0.000 2.485 211 L HA 0.021 4.359 4.340 -0.005 0.000 0.275 211 L C 1.034 177.922 176.870 0.031 0.000 1.207 211 L CA 0.323 55.187 54.840 0.041 0.000 0.855 211 L CB 0.233 42.324 42.059 0.053 0.000 1.114 211 L HN 0.381 nan 8.230 nan 0.000 0.485 212 D N 1.271 121.689 120.400 0.030 0.000 2.377 212 D HA 0.131 4.768 4.640 -0.005 0.000 0.245 212 D C 0.940 177.256 176.300 0.026 0.000 1.196 212 D CA -0.413 53.601 54.000 0.024 0.000 0.962 212 D CB 0.462 41.275 40.800 0.022 0.000 1.127 212 D HN 0.583 nan 8.370 nan 0.000 0.471 213 K N 0.002 120.414 120.400 0.020 0.000 2.152 213 K HA -0.249 4.068 4.320 -0.005 0.000 0.206 213 K C 0.605 177.220 176.600 0.025 0.000 1.048 213 K CA 1.741 58.039 56.287 0.019 0.000 0.933 213 K CB -0.297 32.212 32.500 0.014 0.000 0.721 213 K HN 0.367 nan 8.250 nan 0.000 0.447 214 D N 0.864 121.282 120.400 0.029 0.000 2.162 214 D HA -0.036 4.602 4.640 -0.005 0.000 0.203 214 D C 1.584 177.915 176.300 0.051 0.000 0.967 214 D CA 0.981 55.002 54.000 0.036 0.000 0.840 214 D CB 0.187 41.007 40.800 0.034 0.000 0.972 214 D HN 0.274 nan 8.370 nan 0.000 0.482 215 K N 0.373 120.807 120.400 0.056 0.000 2.148 215 K HA -0.043 4.274 4.320 -0.005 0.000 0.204 215 K C 2.046 178.682 176.600 0.060 0.000 1.050 215 K CA 0.637 56.972 56.287 0.079 0.000 0.942 215 K CB -0.029 32.518 32.500 0.078 0.000 0.724 215 K HN 0.217 nan 8.250 nan 0.000 0.446 216 I N 1.735 122.330 120.570 0.041 0.000 2.163 216 I HA -0.301 3.866 4.170 -0.005 0.000 0.243 216 I C 2.105 178.233 176.117 0.018 0.000 1.085 216 I CA 1.255 62.572 61.300 0.028 0.000 1.347 216 I CB -0.186 37.828 38.000 0.023 0.000 1.044 216 I HN 0.098 nan 8.210 nan 0.000 0.408 217 K N 0.795 121.209 120.400 0.023 0.000 2.057 217 K HA -0.163 4.154 4.320 -0.005 0.000 0.207 217 K C 1.839 178.445 176.600 0.011 0.000 1.049 217 K CA 1.371 57.670 56.287 0.020 0.000 0.931 217 K CB -0.567 31.948 32.500 0.025 0.000 0.714 217 K HN 0.466 nan 8.250 nan 0.000 0.440 218 E N 0.683 120.897 120.200 0.022 0.000 2.058 218 E HA -0.134 4.213 4.350 -0.005 0.000 0.194 218 E C 2.116 178.636 176.600 -0.134 0.000 0.997 218 E CA 1.161 57.561 56.400 -0.000 0.000 0.801 218 E CB -0.084 29.692 29.700 0.126 0.000 0.746 218 E HN -0.039 nan 8.360 nan 0.000 0.450 219 V N 0.897 120.735 119.914 -0.126 0.000 2.343 219 V HA -0.219 3.898 4.120 -0.005 0.000 0.247 219 V C 2.343 178.393 176.094 -0.074 0.000 1.051 219 V CA 1.209 63.404 62.300 -0.176 0.000 1.036 219 V CB -0.262 31.497 31.823 -0.107 0.000 0.654 219 V HN 0.133 nan 8.190 nan 0.000 0.451 220 V N -0.005 119.894 119.914 -0.025 0.000 2.332 220 V HA -0.275 3.843 4.120 -0.005 0.000 0.248 220 V C 2.541 178.640 176.094 0.008 0.000 1.055 220 V CA 2.366 64.670 62.300 0.007 0.000 1.038 220 V CB -0.528 31.302 31.823 0.013 0.000 0.651 220 V HN 0.617 nan 8.190 nan 0.000 0.450 221 E N 0.011 120.206 120.200 -0.009 0.000 2.107 221 E HA -0.154 4.193 4.350 -0.005 0.000 0.191 221 E C 2.098 178.695 176.600 -0.004 0.000 0.982 221 E CA 1.057 57.458 56.400 0.001 0.000 0.809 221 E CB -0.344 29.358 29.700 0.003 0.000 0.756 221 E HN 0.492 nan 8.360 nan 0.000 0.459 222 L N 0.451 121.631 121.223 -0.071 0.000 2.013 222 L HA -0.246 4.092 4.340 -0.005 0.000 0.212 222 L C 2.773 179.700 176.870 0.095 0.000 1.073 222 L CA 1.992 56.780 54.840 -0.086 0.000 0.753 222 L CB -0.352 41.506 42.059 -0.334 0.000 0.890 222 L HN 0.229 nan 8.230 nan 0.000 0.432 223 R N 0.749 121.326 120.500 0.129 0.000 2.083 223 R HA -0.250 4.087 4.340 -0.005 0.000 0.237 223 R C 2.389 178.760 176.300 0.118 0.000 1.137 223 R CA 2.205 58.404 56.100 0.166 0.000 0.951 223 R CB -0.210 30.134 30.300 0.074 0.000 0.851 223 R HN 0.472 nan 8.270 nan 0.000 0.434 224 K N -0.121 120.324 120.400 0.075 0.000 2.057 224 K HA -0.140 4.178 4.320 -0.005 0.000 0.207 224 K C 1.734 178.377 176.600 0.071 0.000 1.049 224 K CA 1.502 57.825 56.287 0.060 0.000 0.931 224 K CB -0.204 32.323 32.500 0.044 0.000 0.714 224 K HN 0.090 nan 8.250 nan 0.000 0.440 225 E N 0.786 121.037 120.200 0.084 0.000 2.058 225 E HA -0.203 4.144 4.350 -0.005 0.000 0.194 225 E C 1.854 178.518 176.600 0.106 0.000 0.997 225 E CA 1.287 57.736 56.400 0.081 0.000 0.801 225 E CB -0.514 29.235 29.700 0.081 0.000 0.746 225 E HN 0.455 nan 8.360 nan 0.000 0.450 226 F N 1.391 121.356 119.950 0.026 0.000 2.069 226 F HA -0.205 4.320 4.527 -0.004 0.000 0.298 226 F C 2.245 178.039 175.800 -0.009 0.000 1.113 226 F CA 1.366 59.390 58.000 0.039 0.000 1.214 226 F CB -0.232 38.842 39.000 0.122 0.000 0.978 226 F HN -0.066 nan 8.300 nan 0.000 0.474 227 L N 0.144 121.379 121.223 0.019 0.000 2.191 227 L HA -0.222 4.116 4.340 -0.005 0.000 0.212 227 L C 2.397 179.199 176.870 -0.114 0.000 1.103 227 L CA 1.258 56.045 54.840 -0.087 0.000 0.769 227 L CB -0.646 41.413 42.059 0.001 0.000 0.908 227 L HN 0.157 nan 8.230 nan 0.000 0.438 228 K N 0.204 120.561 120.400 -0.072 0.000 2.062 228 K HA -0.138 4.179 4.320 -0.005 0.000 0.205 228 K C 2.110 178.651 176.600 -0.098 0.000 1.051 228 K CA 1.085 57.336 56.287 -0.060 0.000 0.941 228 K CB 0.017 32.503 32.500 -0.023 0.000 0.719 228 K HN 0.299 nan 8.250 nan 0.000 0.440 229 K N 0.820 121.133 120.400 -0.144 0.000 2.057 229 K HA -0.125 4.193 4.320 -0.005 0.000 0.206 229 K C 2.156 178.627 176.600 -0.215 0.000 1.050 229 K CA 1.352 57.542 56.287 -0.163 0.000 0.935 229 K CB -0.247 32.150 32.500 -0.170 0.000 0.715 229 K HN 0.182 nan 8.250 nan 0.000 0.439 230 I N -0.326 120.037 120.570 -0.345 0.000 2.761 230 I HA -0.049 4.118 4.170 -0.005 0.000 0.261 230 I C 1.007 177.024 176.117 -0.166 0.000 1.198 230 I CA 0.677 61.794 61.300 -0.304 0.000 1.482 230 I CB -0.179 37.553 38.000 -0.446 0.000 1.100 230 I HN -0.104 nan 8.210 nan 0.000 0.445 238 A N 1.574 124.409 122.820 0.025 0.000 1.898 238 A HA -0.140 4.177 4.320 -0.005 0.000 0.216 238 A C 1.493 179.106 177.584 0.048 0.000 1.181 238 A CA 1.851 53.910 52.037 0.036 0.000 0.620 238 A CB -0.444 18.572 19.000 0.025 0.000 0.819 238 A HN 0.615 nan 8.150 nan 0.000 0.442 239 D N -0.402 120.019 120.400 0.035 0.000 2.104 239 D HA -0.199 4.438 4.640 -0.005 0.000 0.194 239 D C 2.150 178.480 176.300 0.049 0.000 0.994 239 D CA 1.677 55.697 54.000 0.032 0.000 0.830 239 D CB -0.388 40.422 40.800 0.016 0.000 0.959 239 D HN 0.634 nan 8.370 nan 0.000 0.452 240 R N 1.162 121.692 120.500 0.051 0.000 2.083 240 R HA -0.119 4.218 4.340 -0.005 0.000 0.237 240 R C 2.153 178.516 176.300 0.106 0.000 1.137 240 R CA 1.357 57.495 56.100 0.063 0.000 0.951 240 R CB -0.534 29.797 30.300 0.051 0.000 0.851 240 R HN 0.008 nan 8.270 nan 0.000 0.434 241 V N 1.741 121.729 119.914 0.123 0.000 2.343 241 V HA -0.231 3.886 4.120 -0.005 0.000 0.247 241 V C 2.477 178.738 176.094 0.278 0.000 1.051 241 V CA 1.737 64.165 62.300 0.215 0.000 1.036 241 V CB -0.398 31.527 31.823 0.170 0.000 0.654 241 V HN 0.340 nan 8.190 nan 0.000 0.451 242 L N -0.360 120.970 121.223 0.179 0.000 2.109 242 L HA -0.127 4.211 4.340 -0.005 0.000 0.207 242 L C 2.614 179.571 176.870 0.145 0.000 1.086 242 L CA 1.446 56.390 54.840 0.173 0.000 0.760 242 L CB -0.606 41.527 42.059 0.123 0.000 0.910 242 L HN 0.289 nan 8.230 nan 0.000 0.437 243 K N 0.637 121.098 120.400 0.101 0.000 2.057 243 K HA -0.253 4.064 4.320 -0.005 0.000 0.207 243 K C 1.999 178.636 176.600 0.062 0.000 1.049 243 K CA 1.725 58.050 56.287 0.064 0.000 0.931 243 K CB 0.128 32.655 32.500 0.045 0.000 0.714 243 K HN 0.128 nan 8.250 nan 0.000 0.440 244 E N 0.090 120.355 120.200 0.109 0.000 2.077 244 E HA -0.182 4.165 4.350 -0.005 0.000 0.193 244 E C 1.754 178.367 176.600 0.023 0.000 0.989 244 E CA 1.111 57.582 56.400 0.118 0.000 0.800 244 E CB -0.358 29.482 29.700 0.234 0.000 0.746 244 E HN 0.301 nan 8.360 nan 0.000 0.452 245 F N 1.364 121.179 119.950 -0.225 0.000 2.126 245 F HA -0.141 4.383 4.527 -0.005 0.000 0.299 245 F C 1.785 177.357 175.800 -0.380 0.000 1.096 245 F CA 1.690 59.307 58.000 -0.638 0.000 1.255 245 F CB -0.139 38.426 39.000 -0.725 0.000 0.997 245 F HN -0.062 nan 8.300 nan 0.000 0.479 246 K N -0.120 120.128 120.400 -0.255 0.000 2.057 246 K HA -0.187 4.131 4.320 -0.005 0.000 0.207 246 K C 1.767 178.221 176.600 -0.243 0.000 1.049 246 K CA 1.647 57.782 56.287 -0.254 0.000 0.931 246 K CB -0.372 32.137 32.500 0.014 0.000 0.714 246 K HN 0.227 nan 8.250 nan 0.000 0.440 247 D N 1.068 121.382 120.400 -0.144 0.000 2.144 247 D HA -0.161 4.476 4.640 -0.005 0.000 0.199 247 D C 1.802 178.018 176.300 -0.139 0.000 0.984 247 D CA 0.726 54.672 54.000 -0.089 0.000 0.834 247 D CB -0.102 40.682 40.800 -0.028 0.000 0.955 247 D HN 0.105 nan 8.370 nan 0.000 0.465 248 L N 0.419 121.502 121.223 -0.234 0.000 2.027 248 L HA -0.123 4.214 4.340 -0.005 0.000 0.206 248 L C 2.311 179.001 176.870 -0.300 0.000 1.074 248 L CA 0.901 55.604 54.840 -0.228 0.000 0.745 248 L CB -0.210 41.671 42.059 -0.297 0.000 0.898 248 L HN 0.071 nan 8.230 nan 0.000 0.433 249 L N -0.309 120.560 121.223 -0.590 0.000 2.046 249 L HA -0.245 4.092 4.340 -0.005 0.000 0.208 249 L C 2.364 179.070 176.870 -0.273 0.000 1.077 249 L CA 1.064 55.532 54.840 -0.620 0.000 0.747 249 L CB -0.794 40.503 42.059 -1.270 0.000 0.896 249 L HN 0.381 nan 8.230 nan 0.000 0.432 250 N N -0.146 118.451 118.700 -0.172 0.000 2.069 250 N HA -0.155 4.582 4.740 -0.005 0.000 0.191 250 N C 2.049 177.561 175.510 0.003 0.000 1.031 250 N CA 1.614 54.668 53.050 0.007 0.000 0.852 250 N CB -0.428 38.078 38.487 0.031 0.000 1.018 250 N HN 0.142 nan 8.380 nan 0.000 0.423 251 S N 0.015 115.705 115.700 -0.016 0.000 2.370 251 S HA -0.131 4.336 4.470 -0.005 0.000 0.226 251 S C 0.983 175.593 174.600 0.017 0.000 1.033 251 S CA 0.727 58.928 58.200 0.002 0.000 1.011 251 S CB -0.330 62.873 63.200 0.006 0.000 0.852 251 S HN 0.417 nan 8.310 nan 0.000 0.457 252 Y N 0.000 120.245 120.300 -0.092 0.000 2.660 252 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 252 Y CA 0.000 58.053 58.100 -0.078 0.000 1.940 252 Y CB 0.000 38.392 38.460 -0.113 0.000 1.050 252 Y HN 0.000 nan 8.280 nan 0.000 0.758