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 2d38_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEVIKSIMR KFPLGVAIVT TNWKGELVGM TVNTFNSLSL NPPLVSFFAD DATA SEQUENCE RMKGNDIPYK ESKYFVVNFT DNEELFNIFA LKPVKERFRE IKYKEGIGGC DATA SEQUENCE PILYDSYAYI EAKLYDTIDV GDHSIIVGEV IDGYQIRDNF TPLVYMNRKY DATA SEQUENCE YKLSSL 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 A N 0.886 123.710 122.820 0.007 0.000 1.902 2 A HA -0.113 4.207 4.320 0.001 0.000 0.217 2 A C 1.832 179.426 177.584 0.016 0.000 1.181 2 A CA 1.753 53.799 52.037 0.014 0.000 0.623 2 A CB -0.341 18.671 19.000 0.020 0.000 0.818 2 A HN 0.493 nan 8.150 nan 0.000 0.443 3 E N -0.221 119.987 120.200 0.014 0.000 2.274 3 E HA -0.046 4.305 4.350 0.001 0.000 0.194 3 E C 2.126 178.733 176.600 0.011 0.000 0.996 3 E CA 0.852 57.261 56.400 0.015 0.000 0.840 3 E CB -0.429 29.279 29.700 0.014 0.000 0.772 3 E HN 0.401 nan 8.360 nan 0.000 0.491 4 V N 1.478 121.395 119.914 0.005 0.000 2.307 4 V HA -0.227 3.894 4.120 0.001 0.000 0.245 4 V C 2.360 178.452 176.094 -0.003 0.000 1.045 4 V CA 1.305 63.605 62.300 -0.001 0.000 1.024 4 V CB -0.365 31.454 31.823 -0.007 0.000 0.651 4 V HN 0.191 nan 8.190 nan 0.000 0.449 5 I N -0.481 120.088 120.570 -0.002 0.000 2.142 5 I HA -0.270 3.900 4.170 0.001 0.000 0.240 5 I C 2.579 178.703 176.117 0.012 0.000 1.078 5 I CA 1.707 63.005 61.300 -0.004 0.000 1.343 5 I CB -0.405 37.594 38.000 -0.002 0.000 1.046 5 I HN 0.251 nan 8.210 nan 0.000 0.405 6 K N 0.014 120.429 120.400 0.025 0.000 2.063 6 K HA -0.197 4.123 4.320 0.001 0.000 0.208 6 K C 2.355 178.976 176.600 0.035 0.000 1.048 6 K CA 1.768 58.079 56.287 0.039 0.000 0.928 6 K CB -0.287 32.238 32.500 0.041 0.000 0.713 6 K HN 0.181 nan 8.250 nan 0.000 0.442 7 S N 0.892 116.606 115.700 0.023 0.000 2.368 7 S HA -0.072 4.398 4.470 0.001 0.000 0.224 7 S C 1.928 176.540 174.600 0.020 0.000 1.029 7 S CA 0.850 59.061 58.200 0.019 0.000 0.988 7 S CB -0.108 63.099 63.200 0.012 0.000 0.838 7 S HN 0.183 nan 8.310 nan 0.000 0.462 8 I N 1.190 121.768 120.570 0.013 0.000 2.286 8 I HA -0.119 4.051 4.170 0.001 0.000 0.245 8 I C 2.284 178.429 176.117 0.047 0.000 1.104 8 I CA 0.893 62.199 61.300 0.011 0.000 1.397 8 I CB -0.203 37.781 38.000 -0.027 0.000 1.072 8 I HN 0.325 nan 8.210 nan 0.000 0.417 9 M N -0.155 119.477 119.600 0.053 0.000 2.296 9 M HA -0.143 4.338 4.480 0.001 0.000 0.265 9 M C 2.269 178.652 176.300 0.138 0.000 1.064 9 M CA 1.321 56.694 55.300 0.123 0.000 1.109 9 M CB -1.313 31.349 32.600 0.104 0.000 1.396 9 M HN 0.192 nan 8.290 nan 0.000 0.430 10 R N 0.748 121.294 120.500 0.076 0.000 2.152 10 R HA -0.119 4.221 4.340 0.001 0.000 0.232 10 R C 1.031 177.336 176.300 0.009 0.000 1.117 10 R CA 1.094 57.213 56.100 0.031 0.000 0.981 10 R CB 0.248 30.559 30.300 0.018 0.000 0.870 10 R HN 0.071 nan 8.270 nan 0.000 0.451 11 K N -0.317 120.110 120.400 0.046 0.000 2.440 11 K HA 0.059 4.380 4.320 0.001 0.000 0.206 11 K C -0.810 175.846 176.600 0.093 0.000 1.025 11 K CA -0.100 56.204 56.287 0.029 0.000 1.135 11 K CB 0.442 32.957 32.500 0.024 0.000 0.856 11 K HN 0.028 nan 8.250 nan 0.000 0.502 12 F N 4.484 124.409 119.950 -0.041 0.000 2.347 12 F HA 0.332 4.859 4.527 0.000 0.000 0.366 12 F C -2.376 173.411 175.800 -0.021 0.000 1.107 12 F CA -3.055 54.929 58.000 -0.027 0.000 1.058 12 F CB 1.066 40.062 39.000 -0.006 0.000 1.236 12 F HN -0.129 nan 8.300 nan 0.000 0.456 13 P HA 0.250 nan 4.420 nan 0.000 0.276 13 P C -1.156 175.875 177.300 -0.449 0.000 1.235 13 P CA 0.075 62.955 63.100 -0.366 0.000 0.772 13 P CB 1.433 32.949 31.700 -0.306 0.000 0.871 14 L N 2.123 123.245 121.223 -0.167 0.000 2.408 14 L HA 0.537 4.877 4.340 0.001 0.000 0.268 14 L C 0.988 177.865 176.870 0.011 0.000 0.986 14 L CA -0.986 53.807 54.840 -0.079 0.000 0.820 14 L CB 2.257 44.336 42.059 0.033 0.000 1.303 14 L HN 0.413 nan 8.230 nan 0.000 0.411 15 G N 1.512 110.334 108.800 0.035 0.000 2.491 15 G HA2 0.425 4.385 3.960 0.001 0.000 0.238 15 G HA3 0.425 4.385 3.960 0.001 0.000 0.238 15 G C -0.356 174.585 174.900 0.068 0.000 1.277 15 G CA -0.186 44.971 45.100 0.095 0.000 0.851 15 G HN 0.462 nan 8.290 nan 0.000 0.573 16 V N -0.685 119.239 119.914 0.017 0.000 2.769 16 V HA 0.972 5.092 4.120 0.001 0.000 0.312 16 V C 0.113 176.203 176.094 -0.006 0.000 1.061 16 V CA -0.584 61.633 62.300 -0.137 0.000 0.931 16 V CB 1.190 32.691 31.823 -0.536 0.000 1.010 16 V HN 1.510 nan 8.190 nan 0.000 0.433 17 A N 3.375 126.184 122.820 -0.018 0.000 2.593 17 A HA 0.943 5.263 4.320 0.001 0.000 0.290 17 A C -1.198 176.329 177.584 -0.095 0.000 1.126 17 A CA -0.808 51.172 52.037 -0.096 0.000 0.695 17 A CB 1.765 20.418 19.000 -0.578 0.000 1.290 17 A HN 0.919 nan 8.150 nan 0.000 0.414 18 I N 1.510 121.904 120.570 -0.294 0.000 2.382 18 I HA 0.410 4.580 4.170 0.001 0.000 0.285 18 I C -0.225 175.608 176.117 -0.473 0.000 1.007 18 I CA -0.951 60.123 61.300 -0.376 0.000 1.142 18 I CB 1.753 39.425 38.000 -0.547 0.000 1.289 18 I HN 0.535 nan 8.210 nan 0.000 0.453 19 V N 2.938 122.571 119.914 -0.469 0.000 2.509 19 V HA 0.808 4.928 4.120 0.001 0.000 0.284 19 V C 0.233 176.234 176.094 -0.156 0.000 1.047 19 V CA -0.036 62.001 62.300 -0.437 0.000 0.952 19 V CB 1.174 32.413 31.823 -0.973 0.000 0.988 19 V HN 0.826 nan 8.190 nan 0.000 0.469 20 T N 0.815 115.393 114.554 0.040 0.000 2.901 20 T HA 0.809 5.159 4.350 0.001 0.000 0.293 20 T C -0.331 174.557 174.700 0.313 0.000 1.084 20 T CA -0.260 61.948 62.100 0.181 0.000 1.008 20 T CB 1.986 70.916 68.868 0.105 0.000 1.170 20 T HN 1.190 nan 8.240 nan 0.000 0.509 21 T N 0.428 115.102 114.554 0.201 0.000 2.792 21 T HA 0.465 4.816 4.350 0.001 0.000 0.303 21 T C -1.788 172.944 174.700 0.054 0.000 1.310 21 T CA -0.761 61.437 62.100 0.163 0.000 1.007 21 T CB 1.762 70.728 68.868 0.163 0.000 1.335 21 T HN 0.765 nan 8.240 nan 0.000 0.504 22 N N 2.094 120.844 118.700 0.082 0.000 2.546 22 N HA 0.217 4.958 4.740 0.001 0.000 0.238 22 N C -1.519 174.083 175.510 0.154 0.000 0.984 22 N CA -0.419 52.661 53.050 0.051 0.000 0.935 22 N CB 0.560 39.061 38.487 0.023 0.000 1.122 22 N HN 0.607 nan 8.380 nan 0.000 0.510 23 W N 6.017 127.268 121.300 -0.082 0.000 2.292 23 W HA 0.320 4.979 4.660 -0.001 0.000 0.352 23 W C 0.214 176.702 176.519 -0.052 0.000 0.962 23 W CA -0.955 56.346 57.345 -0.073 0.000 1.496 23 W CB -0.332 29.059 29.460 -0.115 0.000 1.381 23 W HN 0.557 nan 8.180 nan 0.000 0.363 24 K N 4.090 124.485 120.400 -0.008 0.000 3.012 24 K HA -0.234 4.086 4.320 0.001 0.000 0.259 24 K C 1.093 177.608 176.600 -0.141 0.000 0.989 24 K CA 1.025 57.233 56.287 -0.132 0.000 0.728 24 K CB -1.451 30.872 32.500 -0.296 0.000 1.260 24 K HN 1.004 nan 8.250 nan 0.000 0.480 25 G N 0.126 108.881 108.800 -0.075 0.000 2.258 25 G HA2 -0.352 3.609 3.960 0.001 0.000 0.233 25 G HA3 -0.352 3.609 3.960 0.001 0.000 0.233 25 G C -0.108 174.732 174.900 -0.099 0.000 1.006 25 G CA 0.313 45.365 45.100 -0.079 0.000 0.620 25 G HN 0.490 nan 8.290 nan 0.000 0.511 26 E N 1.183 121.314 120.200 -0.115 0.000 2.223 26 E HA 0.473 4.823 4.350 0.001 0.000 0.282 26 E C 0.543 177.095 176.600 -0.080 0.000 1.046 26 E CA -0.596 55.749 56.400 -0.092 0.000 0.857 26 E CB 0.139 29.787 29.700 -0.086 0.000 1.055 26 E HN 0.378 nan 8.360 nan 0.000 0.409 27 L N 5.847 126.928 121.223 -0.237 0.000 2.361 27 L HA 0.237 4.577 4.340 0.001 0.000 0.278 27 L C -0.008 176.705 176.870 -0.260 0.000 1.113 27 L CA -0.497 54.022 54.840 -0.534 0.000 0.849 27 L CB 0.340 41.647 42.059 -1.254 0.000 1.155 27 L HN 0.372 nan 8.230 nan 0.000 0.452 28 V N 0.373 120.287 119.914 -0.001 0.000 3.078 28 V HA 1.096 5.216 4.120 0.001 0.000 0.311 28 V C -0.144 176.208 176.094 0.430 0.000 1.138 28 V CA -0.292 62.198 62.300 0.316 0.000 1.007 28 V CB 1.810 33.745 31.823 0.187 0.000 1.045 28 V HN 0.801 nan 8.190 nan 0.000 0.432 29 G N 2.123 111.229 108.800 0.509 0.000 2.550 29 G HA2 0.777 4.737 3.960 0.001 0.000 0.293 29 G HA3 0.777 4.737 3.960 0.001 0.000 0.293 29 G C -1.296 173.830 174.900 0.377 0.000 1.402 29 G CA -0.375 44.950 45.100 0.375 0.000 0.784 29 G HN 1.891 nan 8.290 nan 0.000 0.482 30 M N -1.145 118.557 119.600 0.170 0.000 2.490 30 M HA 0.571 5.051 4.480 0.001 0.000 0.286 30 M C -1.079 175.227 176.300 0.010 0.000 1.185 30 M CA -0.735 54.660 55.300 0.159 0.000 0.912 30 M CB 1.639 34.314 32.600 0.125 0.000 1.744 30 M HN 0.403 nan 8.290 nan 0.000 0.494 31 T N 2.908 117.521 114.554 0.099 0.000 2.888 31 T HA 0.479 4.829 4.350 0.001 0.000 0.301 31 T C -0.055 174.623 174.700 -0.037 0.000 1.001 31 T CA -0.319 61.824 62.100 0.071 0.000 1.147 31 T CB 0.323 69.293 68.868 0.170 0.000 0.931 31 T HN 0.731 nan 8.240 nan 0.000 0.541 32 V N 1.569 121.423 119.914 -0.100 0.000 2.876 32 V HA 0.678 4.799 4.120 0.001 0.000 0.312 32 V C 0.056 176.091 176.094 -0.098 0.000 1.085 32 V CA -1.161 61.077 62.300 -0.102 0.000 0.945 32 V CB 2.222 33.950 31.823 -0.159 0.000 1.017 32 V HN 0.783 nan 8.190 nan 0.000 0.428 33 N N 0.600 119.256 118.700 -0.074 0.000 2.204 33 N HA 0.051 4.791 4.740 0.001 0.000 0.219 33 N C 0.760 176.264 175.510 -0.011 0.000 1.151 33 N CA 0.420 53.443 53.050 -0.046 0.000 0.867 33 N CB 0.315 38.768 38.487 -0.057 0.000 1.043 33 N HN 0.913 nan 8.380 nan 0.000 0.516 34 T N -3.682 110.845 114.554 -0.045 0.000 3.134 34 T HA 0.258 4.609 4.350 0.001 0.000 0.260 34 T C -0.071 174.488 174.700 -0.235 0.000 1.027 34 T CA -0.735 61.227 62.100 -0.230 0.000 0.913 34 T CB -0.716 67.915 68.868 -0.395 0.000 1.046 34 T HN 0.119 nan 8.240 nan 0.000 0.553 35 F N 2.785 122.656 119.950 -0.131 0.000 2.484 35 F HA 0.582 5.109 4.527 0.000 0.000 0.360 35 F C 0.085 175.873 175.800 -0.020 0.000 1.101 35 F CA -0.427 57.545 58.000 -0.047 0.000 1.251 35 F CB 0.391 39.376 39.000 -0.024 0.000 1.132 35 F HN 0.075 nan 8.300 nan 0.000 0.570 36 N N 1.484 119.506 118.700 -1.129 0.000 2.927 36 N HA 0.226 4.966 4.740 0.001 0.000 0.248 36 N C -1.746 173.263 175.510 -0.834 0.000 1.443 36 N CA -0.435 52.130 53.050 -0.807 0.000 0.870 36 N CB 2.176 40.456 38.487 -0.345 0.000 1.444 36 N HN 0.575 nan 8.380 nan 0.000 0.519 37 S N 0.558 116.023 115.700 -0.391 0.000 2.537 37 S HA 0.361 4.831 4.470 0.001 0.000 0.275 37 S C 0.787 175.304 174.600 -0.138 0.000 1.272 37 S CA -0.423 57.659 58.200 -0.196 0.000 1.050 37 S CB 1.644 64.804 63.200 -0.067 0.000 0.961 37 S HN 0.527 nan 8.310 nan 0.000 0.496 38 L N 2.190 123.355 121.223 -0.097 0.000 2.433 38 L HA 0.494 4.835 4.340 0.001 0.000 0.200 38 L C 0.569 177.411 176.870 -0.047 0.000 1.059 38 L CA 1.027 55.830 54.840 -0.061 0.000 0.835 38 L CB 0.113 42.145 42.059 -0.045 0.000 1.076 38 L HN 0.841 nan 8.230 nan 0.000 0.481 39 S N -1.819 113.847 115.700 -0.057 0.000 2.546 39 S HA 0.494 4.964 4.470 0.001 0.000 0.274 39 S C 0.217 174.785 174.600 -0.054 0.000 1.121 39 S CA -0.669 57.496 58.200 -0.058 0.000 0.887 39 S CB 1.069 64.219 63.200 -0.084 0.000 1.094 39 S HN 0.163 nan 8.310 nan 0.000 0.474 40 L N 2.489 123.687 121.223 -0.041 0.000 2.316 40 L HA 0.424 4.765 4.340 0.001 0.000 0.207 40 L C 0.964 177.811 176.870 -0.038 0.000 1.070 40 L CA 0.230 55.050 54.840 -0.034 0.000 0.820 40 L CB 0.063 42.108 42.059 -0.022 0.000 0.992 40 L HN 0.694 nan 8.230 nan 0.000 0.466 41 N N 1.304 119.982 118.700 -0.037 0.000 2.576 41 N HA 0.268 5.008 4.740 0.001 0.000 0.269 41 N C -2.596 172.891 175.510 -0.038 0.000 1.058 41 N CA -1.249 51.781 53.050 -0.033 0.000 0.860 41 N CB 1.913 40.390 38.487 -0.017 0.000 1.249 41 N HN -0.097 nan 8.380 nan 0.000 0.525 42 P HA 0.298 nan 4.420 nan 0.000 0.274 42 P C -2.936 174.293 177.300 -0.119 0.000 1.246 42 P CA -1.283 61.762 63.100 -0.091 0.000 0.795 42 P CB 0.211 31.831 31.700 -0.133 0.000 1.006 43 P HA 0.296 nan 4.420 nan 0.000 0.284 43 P C -0.835 176.403 177.300 -0.103 0.000 1.343 43 P CA 0.259 63.314 63.100 -0.076 0.000 0.826 43 P CB 0.293 31.968 31.700 -0.042 0.000 0.956 44 L N 4.166 125.324 121.223 -0.108 0.000 2.381 44 L HA 0.692 5.033 4.340 0.001 0.000 0.268 44 L C 0.467 177.324 176.870 -0.021 0.000 0.997 44 L CA -1.276 53.499 54.840 -0.109 0.000 0.818 44 L CB 2.395 44.321 42.059 -0.222 0.000 1.310 44 L HN 0.136 nan 8.230 nan 0.000 0.416 45 V N -0.586 119.369 119.914 0.069 0.000 3.046 45 V HA 0.986 5.106 4.120 0.001 0.000 0.316 45 V C -0.253 175.935 176.094 0.156 0.000 1.104 45 V CA -0.540 61.812 62.300 0.088 0.000 1.006 45 V CB 1.873 33.883 31.823 0.312 0.000 1.058 45 V HN 0.900 nan 8.190 nan 0.000 0.440 46 S N 1.389 117.094 115.700 0.009 0.000 2.570 46 S HA 0.937 5.407 4.470 0.001 0.000 0.270 46 S C -1.039 173.570 174.600 0.015 0.000 1.149 46 S CA -0.589 57.623 58.200 0.019 0.000 0.837 46 S CB 1.861 65.046 63.200 -0.024 0.000 1.124 46 S HN 2.149 nan 8.310 nan 0.000 0.465 47 F N -1.312 118.566 119.950 -0.121 0.000 2.711 47 F HA 0.893 5.421 4.527 0.001 0.000 0.313 47 F C -2.205 173.605 175.800 0.016 0.000 1.141 47 F CA -1.662 56.206 58.000 -0.221 0.000 0.941 47 F CB 0.698 39.610 39.000 -0.146 0.000 1.349 47 F HN 0.452 nan 8.300 nan 0.000 0.464 48 F N 1.885 121.888 119.950 0.088 0.000 2.436 48 F HA 0.794 5.321 4.527 0.000 0.000 0.340 48 F C 0.198 176.149 175.800 0.252 0.000 1.113 48 F CA -1.997 56.027 58.000 0.040 0.000 1.022 48 F CB 1.390 40.382 39.000 -0.012 0.000 1.128 48 F HN 0.855 nan 8.300 nan 0.000 0.466 49 A N 2.277 125.308 122.820 0.353 0.000 2.318 49 A HA 0.418 4.738 4.320 0.001 0.000 0.317 49 A C -0.631 176.970 177.584 0.029 0.000 1.159 49 A CA -0.712 51.473 52.037 0.246 0.000 0.799 49 A CB 0.633 19.703 19.000 0.118 0.000 1.194 49 A HN 0.620 nan 8.150 nan 0.000 0.479 50 D N 1.947 122.232 120.400 -0.192 0.000 2.382 50 D HA 0.076 4.716 4.640 0.001 0.000 0.259 50 D C 1.183 177.305 176.300 -0.297 0.000 1.224 50 D CA 0.243 53.856 54.000 -0.645 0.000 0.894 50 D CB 0.560 41.160 40.800 -0.334 0.000 1.127 50 D HN 0.576 nan 8.370 nan 0.000 0.487 51 R N 3.063 123.392 120.500 -0.286 0.000 2.115 51 R HA -0.055 4.285 4.340 0.001 0.000 0.226 51 R C 1.986 178.230 176.300 -0.094 0.000 1.100 51 R CA 0.811 56.831 56.100 -0.132 0.000 0.980 51 R CB 0.077 30.321 30.300 -0.094 0.000 0.875 51 R HN 0.488 nan 8.270 nan 0.000 0.445 52 M N 0.647 120.184 119.600 -0.105 0.000 2.229 52 M HA -0.106 4.375 4.480 0.001 0.000 0.264 52 M C 1.474 177.752 176.300 -0.038 0.000 1.063 52 M CA 1.610 56.876 55.300 -0.056 0.000 1.114 52 M CB -0.426 32.147 32.600 -0.045 0.000 1.387 52 M HN 0.009 nan 8.290 nan 0.000 0.420 53 K N -0.524 119.846 120.400 -0.049 0.000 2.426 53 K HA 0.229 4.550 4.320 0.001 0.000 0.193 53 K C 1.015 177.608 176.600 -0.013 0.000 1.028 53 K CA 0.520 56.796 56.287 -0.019 0.000 1.047 53 K CB 0.160 32.655 32.500 -0.010 0.000 0.821 53 K HN 0.511 nan 8.250 nan 0.000 0.513 54 G N 1.967 110.748 108.800 -0.030 0.000 2.148 54 G HA2 -0.265 3.696 3.960 0.001 0.000 0.254 54 G HA3 -0.265 3.696 3.960 0.001 0.000 0.254 54 G C 0.528 175.395 174.900 -0.055 0.000 0.981 54 G CA 0.428 45.507 45.100 -0.034 0.000 0.670 54 G HN 0.255 nan 8.290 nan 0.000 0.528 55 N N 1.277 119.965 118.700 -0.019 0.000 2.381 55 N HA -0.026 4.714 4.740 0.001 0.000 0.182 55 N C 1.900 177.479 175.510 0.116 0.000 1.025 55 N CA 1.515 54.594 53.050 0.050 0.000 0.888 55 N CB -0.225 38.322 38.487 0.101 0.000 0.965 55 N HN 0.769 nan 8.380 nan 0.000 0.438 56 D N 0.520 120.943 120.400 0.039 0.000 2.183 56 D HA -0.099 4.541 4.640 0.001 0.000 0.203 56 D C 1.745 178.030 176.300 -0.026 0.000 0.969 56 D CA 0.310 54.344 54.000 0.056 0.000 0.842 56 D CB -0.251 40.542 40.800 -0.011 0.000 0.957 56 D HN 0.064 nan 8.370 nan 0.000 0.484 57 I N 1.835 122.306 120.570 -0.165 0.000 2.127 57 I HA -0.161 4.010 4.170 0.001 0.000 0.241 57 I C -0.451 175.304 176.117 -0.603 0.000 1.075 57 I CA 0.929 62.061 61.300 -0.279 0.000 1.334 57 I CB -2.496 35.367 38.000 -0.229 0.000 1.040 57 I HN 0.049 nan 8.210 nan 0.000 0.405 58 P HA -0.176 nan 4.420 nan 0.000 0.216 58 P C 1.680 178.462 177.300 -0.863 0.000 1.150 58 P CA 1.716 63.794 63.100 -1.704 0.000 0.843 58 P CB -0.177 30.600 31.700 -1.537 0.000 0.787 59 Y N -0.106 120.046 120.300 -0.247 0.000 2.243 59 Y HA -0.038 4.511 4.550 -0.000 0.000 0.293 59 Y C 2.304 178.192 175.900 -0.020 0.000 1.124 59 Y CA 1.108 59.182 58.100 -0.043 0.000 1.159 59 Y CB -1.024 37.429 38.460 -0.011 0.000 1.008 59 Y HN -0.140 nan 8.280 nan 0.000 0.527 60 K N 0.346 120.774 120.400 0.047 0.000 2.152 60 K HA -0.183 4.138 4.320 0.001 0.000 0.206 60 K C 1.118 177.742 176.600 0.040 0.000 1.048 60 K CA 1.735 58.041 56.287 0.031 0.000 0.933 60 K CB -0.136 32.365 32.500 0.001 0.000 0.721 60 K HN 0.429 nan 8.250 nan 0.000 0.447 61 E N 0.031 120.244 120.200 0.021 0.000 2.465 61 E HA 0.087 4.437 4.350 0.001 0.000 0.195 61 E C -0.686 176.024 176.600 0.183 0.000 1.028 61 E CA -0.174 56.307 56.400 0.136 0.000 0.899 61 E CB 0.885 30.769 29.700 0.306 0.000 1.032 61 E HN 0.026 nan 8.360 nan 0.000 0.468 62 S N 0.234 116.013 115.700 0.131 0.000 2.548 62 S HA 0.280 4.750 4.470 0.001 0.000 0.286 62 S C 0.565 175.240 174.600 0.125 0.000 1.098 62 S CA -0.895 57.404 58.200 0.166 0.000 0.930 62 S CB 1.833 65.143 63.200 0.184 0.000 1.070 62 S HN -0.042 nan 8.310 nan 0.000 0.480 63 K N 0.447 120.895 120.400 0.080 0.000 2.365 63 K HA 0.163 4.483 4.320 0.001 0.000 0.197 63 K C -0.477 175.843 176.600 -0.468 0.000 1.042 63 K CA 1.077 57.244 56.287 -0.199 0.000 0.987 63 K CB -0.057 32.270 32.500 -0.289 0.000 0.779 63 K HN 0.608 nan 8.250 nan 0.000 0.484 64 Y N -0.566 119.836 120.300 0.171 0.000 2.609 64 Y HA 0.432 4.983 4.550 0.002 0.000 0.342 64 Y C -0.255 175.825 175.900 0.299 0.000 1.058 64 Y CA -1.800 56.385 58.100 0.141 0.000 1.055 64 Y CB 1.551 40.058 38.460 0.078 0.000 1.292 64 Y HN -0.074 nan 8.280 nan 0.000 0.476 65 F N -1.794 118.382 119.950 0.375 0.000 2.645 65 F HA 0.878 5.405 4.527 -0.000 0.000 0.310 65 F C -2.149 173.791 175.800 0.233 0.000 1.102 65 F CA -1.440 56.754 58.000 0.323 0.000 0.952 65 F CB 0.722 39.978 39.000 0.427 0.000 1.326 65 F HN 0.198 nan 8.300 nan 0.000 0.456 66 V N 2.356 122.501 119.914 0.384 0.000 2.555 66 V HA 0.603 4.724 4.120 0.001 0.000 0.302 66 V C -0.754 175.424 176.094 0.140 0.000 1.038 66 V CA -0.909 61.510 62.300 0.197 0.000 0.887 66 V CB 1.884 33.758 31.823 0.084 0.000 0.991 66 V HN 0.757 nan 8.190 nan 0.000 0.434 67 V N 5.010 124.930 119.914 0.010 0.000 2.350 67 V HA 0.404 4.525 4.120 0.001 0.000 0.276 67 V C 0.062 175.824 176.094 -0.553 0.000 1.028 67 V CA -0.753 61.317 62.300 -0.384 0.000 0.860 67 V CB 1.181 32.633 31.823 -0.618 0.000 0.990 67 V HN 0.819 nan 8.190 nan 0.000 0.453 68 N N 4.454 122.779 118.700 -0.624 0.000 2.426 68 N HA 0.477 5.217 4.740 0.001 0.000 0.275 68 N C -1.165 173.880 175.510 -0.775 0.000 1.019 68 N CA -0.216 52.508 53.050 -0.543 0.000 0.941 68 N CB 1.766 39.990 38.487 -0.439 0.000 1.123 68 N HN 0.433 nan 8.380 nan 0.000 0.486 69 F N 0.611 120.303 119.950 -0.429 0.000 2.388 69 F HA 0.321 4.848 4.527 0.000 0.000 0.358 69 F C 1.087 176.311 175.800 -0.960 0.000 1.122 69 F CA -0.482 57.147 58.000 -0.618 0.000 1.056 69 F CB 1.773 40.328 39.000 -0.740 0.000 1.155 69 F HN 0.160 nan 8.300 nan 0.000 0.461 70 T N 0.845 115.148 114.554 -0.418 0.000 2.896 70 T HA 0.344 4.694 4.350 0.001 0.000 0.297 70 T C -0.381 174.424 174.700 0.174 0.000 1.108 70 T CA -0.708 61.215 62.100 -0.295 0.000 1.004 70 T CB 1.258 69.864 68.868 -0.437 0.000 1.159 70 T HN 0.616 nan 8.240 nan 0.000 0.499 71 D N 1.349 121.924 120.400 0.292 0.000 2.462 71 D HA 0.152 4.792 4.640 0.001 0.000 0.221 71 D C 0.125 176.510 176.300 0.141 0.000 1.173 71 D CA -0.313 53.887 54.000 0.333 0.000 0.831 71 D CB -0.120 40.896 40.800 0.360 0.000 1.001 71 D HN 0.268 nan 8.370 nan 0.000 0.499 72 N N 1.626 120.297 118.700 -0.048 0.000 2.500 72 N HA 0.037 4.777 4.740 0.001 0.000 0.236 72 N C 0.661 176.058 175.510 -0.189 0.000 1.022 72 N CA -0.024 52.961 53.050 -0.107 0.000 0.935 72 N CB 0.891 39.292 38.487 -0.143 0.000 1.147 72 N HN 0.094 nan 8.380 nan 0.000 0.512 73 E N 1.878 122.040 120.200 -0.062 0.000 2.153 73 E HA -0.225 4.125 4.350 0.001 0.000 0.194 73 E C 0.894 177.403 176.600 -0.151 0.000 0.988 73 E CA 0.765 57.093 56.400 -0.120 0.000 0.811 73 E CB 0.266 29.893 29.700 -0.122 0.000 0.746 73 E HN 0.725 nan 8.360 nan 0.000 0.466 74 E N 1.271 121.410 120.200 -0.102 0.000 2.118 74 E HA -0.197 4.153 4.350 0.001 0.000 0.195 74 E C 2.145 178.690 176.600 -0.092 0.000 0.992 74 E CA 0.708 57.062 56.400 -0.076 0.000 0.804 74 E CB 0.008 29.676 29.700 -0.053 0.000 0.741 74 E HN 0.237 nan 8.360 nan 0.000 0.458 75 L N -0.145 120.979 121.223 -0.165 0.000 2.056 75 L HA -0.162 4.178 4.340 0.001 0.000 0.207 75 L C 2.317 179.133 176.870 -0.091 0.000 1.078 75 L CA 0.853 55.601 54.840 -0.153 0.000 0.749 75 L CB -0.356 41.515 42.059 -0.313 0.000 0.901 75 L HN 0.197 nan 8.230 nan 0.000 0.433 76 F N 0.231 120.122 119.950 -0.098 0.000 2.171 76 F HA -0.202 4.325 4.527 0.000 0.000 0.300 76 F C 2.496 178.284 175.800 -0.020 0.000 1.090 76 F CA 1.060 58.999 58.000 -0.101 0.000 1.293 76 F CB -0.784 38.010 39.000 -0.343 0.000 1.013 76 F HN 0.159 nan 8.300 nan 0.000 0.486 77 N N 0.396 119.158 118.700 0.103 0.000 2.142 77 N HA -0.109 4.631 4.740 0.001 0.000 0.186 77 N C 2.129 177.657 175.510 0.030 0.000 1.023 77 N CA 1.099 54.203 53.050 0.090 0.000 0.852 77 N CB -0.417 38.104 38.487 0.056 0.000 0.998 77 N HN 0.253 nan 8.380 nan 0.000 0.424 78 I N 0.038 120.589 120.570 -0.031 0.000 2.163 78 I HA -0.258 3.912 4.170 0.001 0.000 0.243 78 I C 1.171 177.122 176.117 -0.277 0.000 1.085 78 I CA 1.291 62.480 61.300 -0.185 0.000 1.347 78 I CB -0.234 37.597 38.000 -0.282 0.000 1.044 78 I HN -0.018 nan 8.210 nan 0.000 0.408 79 F N 0.040 119.938 119.950 -0.087 0.000 2.773 79 F HA 0.152 4.679 4.527 0.001 0.000 0.304 79 F C 1.842 177.635 175.800 -0.012 0.000 1.129 79 F CA 0.474 58.428 58.000 -0.077 0.000 1.378 79 F CB -0.133 38.798 39.000 -0.115 0.000 1.095 79 F HN -0.013 nan 8.300 nan 0.000 0.565 80 A N -0.994 121.894 122.820 0.113 0.000 2.026 80 A HA 0.288 4.608 4.320 0.001 0.000 0.201 80 A C 1.733 179.343 177.584 0.044 0.000 1.318 80 A CA 0.339 52.429 52.037 0.088 0.000 0.857 80 A CB -0.038 19.029 19.000 0.111 0.000 0.939 80 A HN 0.297 nan 8.150 nan 0.000 0.476 81 L N -0.735 120.497 121.223 0.016 0.000 2.467 81 L HA 0.214 4.554 4.340 0.001 0.000 0.213 81 L C 0.457 177.311 176.870 -0.027 0.000 1.053 81 L CA 0.141 54.986 54.840 0.008 0.000 0.847 81 L CB -0.058 42.014 42.059 0.022 0.000 1.075 81 L HN 0.043 nan 8.230 nan 0.000 0.479 82 K N 1.348 121.702 120.400 -0.077 0.000 2.202 82 K HA 0.285 4.605 4.320 0.001 0.000 0.264 82 K C -2.263 174.282 176.600 -0.091 0.000 1.010 82 K CA -1.770 54.458 56.287 -0.099 0.000 0.940 82 K CB 0.309 32.711 32.500 -0.163 0.000 0.983 82 K HN -0.205 nan 8.250 nan 0.000 0.475 83 P HA -0.057 nan 4.420 nan 0.000 0.266 83 P C 0.972 178.241 177.300 -0.052 0.000 1.195 83 P CA -0.058 63.018 63.100 -0.040 0.000 0.768 83 P CB 0.485 32.169 31.700 -0.026 0.000 0.838 84 V N 4.060 123.967 119.914 -0.012 0.000 2.317 84 V HA -0.317 3.803 4.120 0.001 0.000 0.251 84 V C 2.202 178.314 176.094 0.030 0.000 1.065 84 V CA 2.494 64.805 62.300 0.020 0.000 1.049 84 V CB -1.200 30.669 31.823 0.076 0.000 0.651 84 V HN 0.723 nan 8.190 nan 0.000 0.450 85 K N 0.426 120.839 120.400 0.022 0.000 2.360 85 K HA -0.204 4.117 4.320 0.001 0.000 0.201 85 K C 1.794 178.402 176.600 0.014 0.000 1.046 85 K CA 1.855 58.158 56.287 0.027 0.000 0.945 85 K CB -0.111 32.398 32.500 0.015 0.000 0.750 85 K HN 0.441 nan 8.250 nan 0.000 0.464 86 E N 1.455 121.637 120.200 -0.029 0.000 2.415 86 E HA 0.053 4.404 4.350 0.001 0.000 0.197 86 E C 1.673 178.200 176.600 -0.123 0.000 1.007 86 E CA 0.315 56.681 56.400 -0.058 0.000 0.890 86 E CB 0.221 29.877 29.700 -0.072 0.000 0.891 86 E HN 0.296 nan 8.360 nan 0.000 0.496 87 R N -0.740 119.633 120.500 -0.212 0.000 2.081 87 R HA -0.060 4.280 4.340 0.001 0.000 0.235 87 R C 1.269 177.259 176.300 -0.516 0.000 1.131 87 R CA 1.518 57.287 56.100 -0.550 0.000 0.960 87 R CB -0.296 29.449 30.300 -0.926 0.000 0.856 87 R HN 0.206 nan 8.270 nan 0.000 0.436 88 F N 0.294 120.158 119.950 -0.143 0.000 2.797 88 F HA 0.144 4.671 4.527 0.001 0.000 0.302 88 F C 1.918 177.742 175.800 0.039 0.000 1.130 88 F CA 0.296 58.255 58.000 -0.068 0.000 1.387 88 F CB 0.137 39.005 39.000 -0.220 0.000 1.107 88 F HN -0.130 nan 8.300 nan 0.000 0.577 89 R N 0.256 120.822 120.500 0.109 0.000 2.119 89 R HA -0.049 4.292 4.340 0.001 0.000 0.222 89 R C 1.388 177.721 176.300 0.054 0.000 1.088 89 R CA 1.133 57.286 56.100 0.088 0.000 0.984 89 R CB -0.228 30.094 30.300 0.037 0.000 0.884 89 R HN 0.365 nan 8.270 nan 0.000 0.447 90 E N 0.716 120.917 120.200 0.001 0.000 2.447 90 E HA 0.096 4.447 4.350 0.001 0.000 0.195 90 E C 0.626 177.232 176.600 0.010 0.000 1.028 90 E CA 0.169 56.559 56.400 -0.015 0.000 0.876 90 E CB 0.391 30.052 29.700 -0.065 0.000 0.885 90 E HN 0.349 nan 8.360 nan 0.000 0.500 91 I N -3.069 117.535 120.570 0.056 0.000 2.740 91 I HA 0.613 4.783 4.170 0.001 0.000 0.303 91 I C -0.374 175.848 176.117 0.176 0.000 1.044 91 I CA -1.345 60.011 61.300 0.093 0.000 1.064 91 I CB 1.458 39.506 38.000 0.081 0.000 1.249 91 I HN -0.340 nan 8.210 nan 0.000 0.433 92 K N 4.243 124.711 120.400 0.114 0.000 2.276 92 K HA 0.538 4.858 4.320 0.001 0.000 0.283 92 K C -1.168 175.542 176.600 0.184 0.000 1.044 92 K CA -0.047 56.261 56.287 0.035 0.000 0.944 92 K CB 0.521 32.926 32.500 -0.157 0.000 1.012 92 K HN 0.803 nan 8.250 nan 0.000 0.472 93 Y N -1.191 119.136 120.300 0.045 0.000 2.638 93 Y HA 0.666 5.216 4.550 0.000 0.000 0.335 93 Y C -0.543 175.364 175.900 0.011 0.000 1.155 93 Y CA -1.490 56.653 58.100 0.071 0.000 1.046 93 Y CB 1.556 40.127 38.460 0.186 0.000 1.303 93 Y HN 0.746 nan 8.280 nan 0.000 0.460 94 K N 0.698 121.148 120.400 0.083 0.000 2.444 94 K HA 0.588 4.908 4.320 0.001 0.000 0.252 94 K C -1.437 175.229 176.600 0.109 0.000 0.993 94 K CA -0.866 55.413 56.287 -0.015 0.000 0.847 94 K CB 2.716 35.177 32.500 -0.065 0.000 1.340 94 K HN 0.810 nan 8.250 nan 0.000 0.446 95 E N 0.452 120.686 120.200 0.056 0.000 2.249 95 E HA 0.290 4.640 4.350 0.001 0.000 0.280 95 E C -0.290 176.294 176.600 -0.027 0.000 1.016 95 E CA -0.643 55.780 56.400 0.038 0.000 0.830 95 E CB 1.759 31.483 29.700 0.040 0.000 1.081 95 E HN 0.762 nan 8.360 nan 0.000 0.395 96 G N 2.278 111.051 108.800 -0.044 0.000 3.135 96 G HA2 0.333 4.294 3.960 0.001 0.000 0.159 96 G HA3 0.333 4.294 3.960 0.001 0.000 0.159 96 G C -0.334 174.527 174.900 -0.066 0.000 1.244 96 G CA -0.876 44.190 45.100 -0.056 0.000 0.965 96 G HN 0.557 nan 8.290 nan 0.000 0.599 97 I N 1.341 121.857 120.570 -0.090 0.000 2.752 97 I HA 0.272 4.442 4.170 0.001 0.000 0.289 97 I C 1.510 177.457 176.117 -0.284 0.000 1.197 97 I CA 1.740 62.891 61.300 -0.250 0.000 1.432 97 I CB 0.380 38.174 38.000 -0.342 0.000 1.359 97 I HN 1.094 nan 8.210 nan 0.000 0.571 98 G N 4.577 113.188 108.800 -0.314 0.000 2.187 98 G HA2 -0.249 3.711 3.960 0.001 0.000 0.261 98 G HA3 -0.249 3.711 3.960 0.001 0.000 0.261 98 G C 1.025 175.933 174.900 0.012 0.000 1.000 98 G CA 0.399 45.451 45.100 -0.080 0.000 0.718 98 G HN 1.965 nan 8.290 nan 0.000 0.519 99 G N -2.404 106.382 108.800 -0.024 0.000 2.162 99 G HA2 -0.205 3.755 3.960 0.001 0.000 0.260 99 G HA3 -0.205 3.755 3.960 0.001 0.000 0.260 99 G C 0.763 175.657 174.900 -0.010 0.000 0.976 99 G CA 0.638 45.733 45.100 -0.009 0.000 0.655 99 G HN 1.597 nan 8.290 nan 0.000 0.533 100 C N 2.843 122.148 119.300 0.008 0.000 2.634 100 C HA 0.432 4.892 4.460 0.001 0.000 0.418 100 C C -1.094 173.883 174.990 -0.022 0.000 1.373 100 C CA -0.815 58.215 59.018 0.020 0.000 1.756 100 C CB 0.453 28.245 27.740 0.086 0.000 2.589 100 C HN 0.451 nan 8.230 nan 0.000 0.602 101 P HA 0.329 nan 4.420 nan 0.000 0.276 101 P C -0.724 176.562 177.300 -0.023 0.000 1.235 101 P CA 0.307 63.393 63.100 -0.023 0.000 0.772 101 P CB 0.303 31.909 31.700 -0.156 0.000 0.871 102 I N 4.029 124.562 120.570 -0.061 0.000 2.339 102 I HA 0.241 4.411 4.170 0.001 0.000 0.290 102 I C 0.520 176.576 176.117 -0.101 0.000 0.994 102 I CA -0.839 60.300 61.300 -0.268 0.000 1.191 102 I CB 0.856 38.503 38.000 -0.589 0.000 1.343 102 I HN 0.070 nan 8.210 nan 0.000 0.458 103 L N 6.082 127.226 121.223 -0.132 0.000 2.367 103 L HA 0.083 4.423 4.340 0.001 0.000 0.275 103 L C 0.962 177.824 176.870 -0.014 0.000 1.129 103 L CA -0.192 54.627 54.840 -0.036 0.000 0.839 103 L CB 0.405 42.365 42.059 -0.165 0.000 1.133 103 L HN 0.619 nan 8.230 nan 0.000 0.453 104 Y N 1.899 122.169 120.300 -0.049 0.000 2.207 104 Y HA -0.244 4.306 4.550 0.000 0.000 0.287 104 Y C 1.751 177.626 175.900 -0.043 0.000 1.156 104 Y CA 1.718 59.790 58.100 -0.047 0.000 1.182 104 Y CB 0.067 38.511 38.460 -0.026 0.000 0.979 104 Y HN 0.639 nan 8.280 nan 0.000 0.521 105 D N -0.418 119.961 120.400 -0.035 0.000 2.336 105 D HA 0.023 4.663 4.640 0.001 0.000 0.229 105 D C 0.156 176.371 176.300 -0.141 0.000 1.061 105 D CA 0.352 54.290 54.000 -0.102 0.000 0.875 105 D CB -0.132 40.639 40.800 -0.048 0.000 0.904 105 D HN 0.066 nan 8.370 nan 0.000 0.525 106 S N 0.481 116.075 115.700 -0.177 0.000 2.528 106 S HA 0.030 4.500 4.470 0.001 0.000 0.277 106 S C 0.942 175.456 174.600 -0.142 0.000 1.297 106 S CA -0.621 57.444 58.200 -0.226 0.000 1.052 106 S CB 0.361 63.446 63.200 -0.193 0.000 0.917 106 S HN 0.310 nan 8.310 nan 0.000 0.492 107 Y N 1.050 121.284 120.300 -0.111 0.000 2.544 107 Y HA 0.599 5.149 4.550 0.001 0.000 0.286 107 Y C 0.445 176.264 175.900 -0.135 0.000 1.141 107 Y CA -0.061 57.940 58.100 -0.165 0.000 1.299 107 Y CB -0.117 38.122 38.460 -0.369 0.000 1.030 107 Y HN 0.629 nan 8.280 nan 0.000 0.543 108 A N 0.115 122.818 122.820 -0.195 0.000 2.612 108 A HA 0.699 5.020 4.320 0.001 0.000 0.293 108 A C -1.831 175.900 177.584 0.245 0.000 1.075 108 A CA -0.637 51.410 52.037 0.016 0.000 0.680 108 A CB 0.854 19.810 19.000 -0.073 0.000 1.279 108 A HN 0.549 nan 8.150 nan 0.000 0.411 109 Y N -1.393 119.013 120.300 0.177 0.000 2.638 109 Y HA 0.854 5.404 4.550 0.000 0.000 0.335 109 Y C -1.373 174.679 175.900 0.255 0.000 1.155 109 Y CA -1.370 56.834 58.100 0.173 0.000 1.046 109 Y CB 1.115 39.582 38.460 0.011 0.000 1.303 109 Y HN 0.567 nan 8.280 nan 0.000 0.460 110 I N 2.108 122.869 120.570 0.318 0.000 2.509 110 I HA 0.333 4.503 4.170 0.001 0.000 0.293 110 I C -0.953 175.311 176.117 0.245 0.000 1.020 110 I CA -0.839 60.596 61.300 0.223 0.000 1.088 110 I CB 2.164 40.309 38.000 0.241 0.000 1.267 110 I HN 0.670 nan 8.210 nan 0.000 0.430 111 E N 5.118 125.447 120.200 0.215 0.000 2.156 111 E HA 0.675 5.025 4.350 0.001 0.000 0.279 111 E C -0.863 175.756 176.600 0.031 0.000 0.965 111 E CA -0.609 55.885 56.400 0.157 0.000 0.789 111 E CB 2.068 31.904 29.700 0.227 0.000 1.098 111 E HN 0.631 nan 8.360 nan 0.000 0.397 112 A N 3.534 126.282 122.820 -0.120 0.000 2.401 112 A HA 0.466 4.786 4.320 0.001 0.000 0.310 112 A C -0.811 176.703 177.584 -0.117 0.000 1.075 112 A CA -0.783 51.101 52.037 -0.255 0.000 0.746 112 A CB 1.342 19.907 19.000 -0.724 0.000 1.277 112 A HN 0.527 nan 8.150 nan 0.000 0.425 113 K N 2.046 122.445 120.400 -0.003 0.000 2.211 113 K HA 0.447 4.767 4.320 0.001 0.000 0.275 113 K C -0.670 175.904 176.600 -0.043 0.000 1.024 113 K CA -0.653 55.593 56.287 -0.068 0.000 0.887 113 K CB 0.722 33.209 32.500 -0.022 0.000 1.084 113 K HN 0.662 nan 8.250 nan 0.000 0.463 114 L N 5.366 126.574 121.223 -0.024 0.000 2.628 114 L HA -0.095 4.245 4.340 0.001 0.000 0.274 114 L C 0.060 177.011 176.870 0.135 0.000 1.209 114 L CA 0.915 55.851 54.840 0.160 0.000 0.930 114 L CB 0.119 42.269 42.059 0.152 0.000 1.183 114 L HN 0.799 nan 8.230 nan 0.000 0.492 115 Y N 2.944 123.285 120.300 0.068 0.000 2.539 115 Y HA 0.288 4.840 4.550 0.003 0.000 0.284 115 Y C 0.349 176.269 175.900 0.032 0.000 1.134 115 Y CA 0.317 58.439 58.100 0.037 0.000 1.251 115 Y CB 0.644 39.133 38.460 0.048 0.000 1.260 115 Y HN 0.756 nan 8.280 nan 0.000 0.528 116 D N -0.996 119.487 120.400 0.139 0.000 2.648 116 D HA 0.282 4.922 4.640 0.001 0.000 0.244 116 D C -1.601 174.733 176.300 0.056 0.000 1.244 116 D CA -0.055 53.966 54.000 0.035 0.000 0.772 116 D CB 1.738 42.573 40.800 0.058 0.000 1.379 116 D HN 0.085 nan 8.370 nan 0.000 0.428 117 T N -0.407 114.152 114.554 0.009 0.000 2.886 117 T HA 0.780 5.130 4.350 0.001 0.000 0.292 117 T C -0.493 174.195 174.700 -0.021 0.000 1.012 117 T CA -0.672 61.420 62.100 -0.013 0.000 0.982 117 T CB 0.763 69.619 68.868 -0.019 0.000 1.018 117 T HN 0.273 nan 8.240 nan 0.000 0.451 118 I N 2.376 122.926 120.570 -0.033 0.000 2.468 118 I HA 0.317 4.487 4.170 0.001 0.000 0.284 118 I C -0.933 175.150 176.117 -0.056 0.000 1.038 118 I CA -0.790 60.488 61.300 -0.037 0.000 1.083 118 I CB 1.732 39.714 38.000 -0.031 0.000 1.223 118 I HN 0.559 nan 8.210 nan 0.000 0.443 119 D N 6.434 126.805 120.400 -0.047 0.000 2.348 119 D HA 0.348 4.989 4.640 0.001 0.000 0.253 119 D C -0.408 175.856 176.300 -0.060 0.000 1.161 119 D CA 0.172 54.142 54.000 -0.050 0.000 0.876 119 D CB 1.781 42.559 40.800 -0.036 0.000 1.160 119 D HN 0.102 nan 8.370 nan 0.000 0.459 120 V N 2.109 121.977 119.914 -0.077 0.000 2.509 120 V HA 0.590 4.710 4.120 0.001 0.000 0.289 120 V C 0.922 176.973 176.094 -0.072 0.000 1.026 120 V CA -0.386 61.860 62.300 -0.090 0.000 0.872 120 V CB 0.990 32.726 31.823 -0.145 0.000 1.017 120 V HN 0.841 nan 8.190 nan 0.000 0.436 121 G N 5.266 114.038 108.800 -0.045 0.000 2.574 121 G HA2 -0.306 3.654 3.960 0.001 0.000 0.286 121 G HA3 -0.306 3.654 3.960 0.001 0.000 0.286 121 G C 0.406 175.306 174.900 0.000 0.000 1.212 121 G CA 0.789 45.877 45.100 -0.021 0.000 0.979 121 G HN 1.130 nan 8.290 nan 0.000 0.557 122 D N 0.442 120.865 120.400 0.040 0.000 2.319 122 D HA 0.319 4.959 4.640 0.001 0.000 0.230 122 D C 0.755 177.051 176.300 -0.006 0.000 1.094 122 D CA 0.718 54.735 54.000 0.028 0.000 0.856 122 D CB -0.094 40.729 40.800 0.039 0.000 0.915 122 D HN 0.678 nan 8.370 nan 0.000 0.517 123 H N -1.151 117.879 119.070 -0.067 0.000 2.834 123 H HA 0.667 5.224 4.556 0.000 0.000 0.369 123 H C -0.663 174.604 175.328 -0.102 0.000 1.174 123 H CA -0.854 55.153 56.048 -0.068 0.000 1.165 123 H CB 2.045 31.756 29.762 -0.086 0.000 1.820 123 H HN -0.158 nan 8.280 nan 0.000 0.558 124 S N 1.171 116.890 115.700 0.032 0.000 2.482 124 S HA 0.454 4.925 4.470 0.001 0.000 0.303 124 S C -0.151 174.415 174.600 -0.057 0.000 1.091 124 S CA -0.846 57.331 58.200 -0.039 0.000 1.057 124 S CB 0.876 64.045 63.200 -0.051 0.000 1.031 124 S HN 0.379 nan 8.310 nan 0.000 0.485 125 I N 3.466 123.982 120.570 -0.089 0.000 2.363 125 I HA 0.170 4.341 4.170 0.001 0.000 0.292 125 I C -0.567 175.472 176.117 -0.130 0.000 1.075 125 I CA -0.380 60.898 61.300 -0.035 0.000 1.333 125 I CB 0.197 38.185 38.000 -0.020 0.000 1.415 125 I HN 0.396 nan 8.210 nan 0.000 0.502 126 I N 8.056 128.403 120.570 -0.372 0.000 2.312 126 I HA 0.241 4.412 4.170 0.001 0.000 0.291 126 I C 0.114 176.053 176.117 -0.297 0.000 1.031 126 I CA -0.456 60.538 61.300 -0.511 0.000 1.293 126 I CB 1.035 38.283 38.000 -1.253 0.000 1.403 126 I HN 0.144 nan 8.210 nan 0.000 0.484 127 V N 5.881 125.805 119.914 0.017 0.000 2.409 127 V HA 0.740 4.860 4.120 0.001 0.000 0.291 127 V C 0.567 176.890 176.094 0.383 0.000 1.020 127 V CA -0.549 61.864 62.300 0.187 0.000 0.848 127 V CB 1.669 33.611 31.823 0.199 0.000 0.990 127 V HN 0.904 nan 8.190 nan 0.000 0.430 128 G N 2.718 111.806 108.800 0.481 0.000 2.416 128 G HA2 0.603 4.563 3.960 0.001 0.000 0.329 128 G HA3 0.603 4.563 3.960 0.001 0.000 0.329 128 G C -0.859 174.098 174.900 0.094 0.000 1.173 128 G CA -0.488 44.787 45.100 0.292 0.000 0.929 128 G HN 0.718 nan 8.290 nan 0.000 0.475 129 E N 1.464 121.692 120.200 0.046 0.000 2.229 129 E HA 0.310 4.661 4.350 0.001 0.000 0.283 129 E C -0.205 176.388 176.600 -0.011 0.000 1.030 129 E CA -0.596 55.789 56.400 -0.025 0.000 0.836 129 E CB 1.119 30.834 29.700 0.025 0.000 1.068 129 E HN 0.152 nan 8.360 nan 0.000 0.401 130 V N 7.312 127.221 119.914 -0.008 0.000 2.421 130 V HA -0.055 4.065 4.120 0.001 0.000 0.271 130 V C 1.157 177.255 176.094 0.008 0.000 1.031 130 V CA -0.038 62.267 62.300 0.007 0.000 1.032 130 V CB 0.397 32.233 31.823 0.021 0.000 1.009 130 V HN 0.795 nan 8.190 nan 0.000 0.477 131 I N 2.186 122.771 120.570 0.025 0.000 2.731 131 I HA 0.223 4.394 4.170 0.001 0.000 0.260 131 I C 0.698 176.811 176.117 -0.007 0.000 1.138 131 I CA 1.063 62.385 61.300 0.037 0.000 1.461 131 I CB -0.253 37.803 38.000 0.094 0.000 1.128 131 I HN 0.572 nan 8.210 nan 0.000 0.438 132 D N -0.810 119.572 120.400 -0.030 0.000 2.654 132 D HA 0.561 5.201 4.640 0.001 0.000 0.231 132 D C -0.553 175.599 176.300 -0.246 0.000 1.239 132 D CA -0.127 53.769 54.000 -0.174 0.000 0.790 132 D CB 3.040 43.747 40.800 -0.156 0.000 1.480 132 D HN 0.088 nan 8.370 nan 0.000 0.442 133 G N 0.378 108.874 108.800 -0.508 0.000 2.667 133 G HA2 0.640 4.600 3.960 0.001 0.000 0.298 133 G HA3 0.640 4.600 3.960 0.001 0.000 0.298 133 G C -1.913 172.533 174.900 -0.757 0.000 1.377 133 G CA -0.437 44.399 45.100 -0.439 0.000 0.964 133 G HN 0.249 nan 8.290 nan 0.000 0.493 134 Y N 0.108 120.170 120.300 -0.397 0.000 2.421 134 Y HA 0.466 5.016 4.550 0.000 0.000 0.339 134 Y C -0.039 175.706 175.900 -0.258 0.000 0.996 134 Y CA -0.997 56.869 58.100 -0.391 0.000 1.046 134 Y CB 2.681 40.724 38.460 -0.695 0.000 1.226 134 Y HN 0.236 nan 8.280 nan 0.000 0.445 135 Q N 3.722 123.529 119.800 0.012 0.000 2.425 135 Q HA 0.319 4.659 4.340 0.001 0.000 0.254 135 Q C 0.174 176.224 176.000 0.083 0.000 1.032 135 Q CA -0.144 55.686 55.803 0.046 0.000 0.798 135 Q CB 1.514 30.281 28.738 0.049 0.000 1.210 135 Q HN 0.774 nan 8.270 nan 0.000 0.491 136 I N 0.697 121.325 120.570 0.097 0.000 2.585 136 I HA 0.028 4.198 4.170 0.001 0.000 0.254 136 I C 0.871 177.041 176.117 0.088 0.000 1.129 136 I CA 0.925 62.279 61.300 0.091 0.000 1.455 136 I CB 0.016 38.072 38.000 0.093 0.000 1.111 136 I HN 0.328 nan 8.210 nan 0.000 0.433 137 R N 0.888 121.464 120.500 0.128 0.000 2.561 137 R HA 0.234 4.575 4.340 0.001 0.000 0.297 137 R C 0.070 176.525 176.300 0.257 0.000 0.969 137 R CA -0.320 55.875 56.100 0.158 0.000 0.879 137 R CB 1.622 32.021 30.300 0.165 0.000 1.178 137 R HN -0.099 nan 8.270 nan 0.000 0.445 138 D N 1.695 122.215 120.400 0.200 0.000 2.327 138 D HA 0.002 4.643 4.640 0.001 0.000 0.205 138 D C 0.069 176.420 176.300 0.084 0.000 0.989 138 D CA 0.763 54.875 54.000 0.188 0.000 0.873 138 D CB 0.222 41.069 40.800 0.077 0.000 0.955 138 D HN 0.670 nan 8.370 nan 0.000 0.515 139 N N 0.876 119.625 118.700 0.082 0.000 2.527 139 N HA 0.492 5.232 4.740 0.001 0.000 0.236 139 N C -0.591 174.943 175.510 0.040 0.000 0.999 139 N CA -0.562 52.461 53.050 -0.046 0.000 0.935 139 N CB -0.352 38.123 38.487 -0.020 0.000 1.132 139 N HN 0.080 nan 8.380 nan 0.000 0.511 140 F N -1.752 118.086 119.950 -0.186 0.000 2.662 140 F HA 0.781 5.308 4.527 0.001 0.000 0.312 140 F C -0.259 175.417 175.800 -0.207 0.000 1.113 140 F CA -1.114 56.736 58.000 -0.250 0.000 0.951 140 F CB 1.294 39.917 39.000 -0.628 0.000 1.344 140 F HN 0.054 nan 8.300 nan 0.000 0.462 141 T N 3.099 117.703 114.554 0.084 0.000 2.963 141 T HA 0.382 4.732 4.350 0.001 0.000 0.343 141 T C -2.787 172.034 174.700 0.201 0.000 1.146 141 T CA -1.233 60.906 62.100 0.064 0.000 1.016 141 T CB 0.647 69.559 68.868 0.073 0.000 1.046 141 T HN 0.364 nan 8.240 nan 0.000 0.496 142 P HA 0.259 nan 4.420 nan 0.000 0.271 142 P C -0.647 176.812 177.300 0.264 0.000 1.216 142 P CA -0.344 62.947 63.100 0.319 0.000 0.776 142 P CB 0.948 32.817 31.700 0.282 0.000 0.881 143 L N 2.671 124.085 121.223 0.318 0.000 2.330 143 L HA 0.662 5.003 4.340 0.001 0.000 0.271 143 L C 0.425 177.430 176.870 0.225 0.000 1.013 143 L CA -1.222 53.788 54.840 0.282 0.000 0.816 143 L CB 1.927 44.199 42.059 0.354 0.000 1.287 143 L HN 0.214 nan 8.230 nan 0.000 0.435 144 V N -1.157 118.879 119.914 0.205 0.000 2.823 144 V HA 0.477 4.597 4.120 0.001 0.000 0.312 144 V C -1.333 174.855 176.094 0.157 0.000 1.072 144 V CA -0.892 61.492 62.300 0.141 0.000 0.937 144 V CB 1.740 33.602 31.823 0.064 0.000 1.013 144 V HN 0.580 nan 8.190 nan 0.000 0.430 145 Y N 4.787 125.033 120.300 -0.090 0.000 2.326 145 Y HA 0.816 5.366 4.550 0.001 0.000 0.337 145 Y C -0.251 175.584 175.900 -0.107 0.000 1.023 145 Y CA -0.754 57.208 58.100 -0.230 0.000 1.143 145 Y CB 1.580 39.824 38.460 -0.359 0.000 1.183 145 Y HN 0.968 nan 8.280 nan 0.000 0.485 146 M N 6.098 125.403 119.600 -0.492 0.000 2.365 146 M HA 0.218 4.698 4.480 0.001 0.000 0.288 146 M C -0.739 175.341 176.300 -0.366 0.000 1.152 146 M CA -0.527 54.559 55.300 -0.357 0.000 0.948 146 M CB 1.560 34.058 32.600 -0.171 0.000 1.729 146 M HN 0.826 nan 8.290 nan 0.000 0.487 147 N N 3.331 121.834 118.700 -0.329 0.000 2.740 147 N HA -0.203 4.538 4.740 0.001 0.000 0.248 147 N C -0.430 174.917 175.510 -0.270 0.000 1.062 147 N CA 1.742 54.677 53.050 -0.192 0.000 0.704 147 N CB -0.652 37.804 38.487 -0.053 0.000 0.968 147 N HN 0.924 nan 8.380 nan 0.000 0.547 148 R N -3.239 116.943 120.500 -0.530 0.000 3.954 148 R HA -0.247 4.094 4.340 0.001 0.000 0.422 148 R C -0.542 175.549 176.300 -0.348 0.000 1.091 148 R CA 1.824 57.721 56.100 -0.338 0.000 1.168 148 R CB -1.362 28.907 30.300 -0.051 0.000 1.752 148 R HN 0.555 nan 8.270 nan 0.000 0.547 149 K N -0.099 119.959 120.400 -0.570 0.000 2.340 149 K HA 0.464 4.784 4.320 0.001 0.000 0.244 149 K C -1.052 175.229 176.600 -0.531 0.000 0.973 149 K CA -0.747 55.287 56.287 -0.421 0.000 0.828 149 K CB 1.310 33.539 32.500 -0.452 0.000 1.226 149 K HN -0.087 nan 8.250 nan 0.000 0.437 150 Y N 1.228 121.419 120.300 -0.181 0.000 2.369 150 Y HA 0.285 4.835 4.550 0.000 0.000 0.337 150 Y C -0.721 175.084 175.900 -0.159 0.000 0.961 150 Y CA -0.643 57.431 58.100 -0.042 0.000 1.186 150 Y CB 0.608 39.109 38.460 0.069 0.000 1.139 150 Y HN 0.395 nan 8.280 nan 0.000 0.494 151 Y N 2.080 122.449 120.300 0.115 0.000 2.387 151 Y HA 0.435 4.985 4.550 0.000 0.000 0.330 151 Y C 0.303 176.260 175.900 0.095 0.000 1.133 151 Y CA -1.106 57.039 58.100 0.074 0.000 1.152 151 Y CB 1.285 39.749 38.460 0.007 0.000 1.215 151 Y HN 0.394 nan 8.280 nan 0.000 0.466 152 K N 2.294 122.835 120.400 0.235 0.000 2.090 152 K HA 0.472 4.792 4.320 0.001 0.000 0.250 152 K C -0.966 175.715 176.600 0.134 0.000 1.004 152 K CA -0.693 55.692 56.287 0.163 0.000 0.919 152 K CB 0.710 33.279 32.500 0.115 0.000 1.045 152 K HN 0.476 nan 8.250 nan 0.000 0.471 153 L N 1.123 122.396 121.223 0.083 0.000 2.305 153 L HA 0.160 4.500 4.340 0.001 0.000 0.281 153 L C 0.423 177.308 176.870 0.025 0.000 1.085 153 L CA -0.463 54.402 54.840 0.042 0.000 0.813 153 L CB 1.366 43.440 42.059 0.024 0.000 1.157 153 L HN 0.556 nan 8.230 nan 0.000 0.436 154 S N 2.264 117.972 115.700 0.013 0.000 2.400 154 S HA 0.354 4.825 4.470 0.001 0.000 0.295 154 S C -0.037 174.558 174.600 -0.009 0.000 1.113 154 S CA -0.614 57.587 58.200 0.003 0.000 1.064 154 S CB -0.105 63.096 63.200 0.001 0.000 0.990 154 S HN 0.677 nan 8.310 nan 0.000 0.502 155 S N 3.136 118.829 115.700 -0.012 0.000 2.381 155 S HA 0.735 5.205 4.470 0.001 0.000 0.193 155 S C -0.216 174.369 174.600 -0.025 0.000 1.287 155 S CA -0.248 57.945 58.200 -0.012 0.000 1.199 155 S CB -0.070 63.124 63.200 -0.011 0.000 1.214 155 S HN 1.562 nan 8.310 nan 0.000 0.444 156 L N 0.000 121.204 121.223 -0.031 0.000 2.949 156 L HA 0.000 4.340 4.340 0.001 0.000 0.249 156 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 156 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502