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 2d37_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 YKLSS 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 A N 0.241 123.065 122.820 0.006 0.000 1.933 2 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 2 A C 1.781 179.374 177.584 0.015 0.000 1.175 2 A CA 2.265 54.309 52.037 0.012 0.000 0.628 2 A CB -0.429 18.582 19.000 0.020 0.000 0.814 2 A HN 0.521 nan 8.150 nan 0.000 0.444 3 E N -0.465 119.743 120.200 0.013 0.000 2.106 3 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 3 E C 2.188 178.794 176.600 0.010 0.000 0.984 3 E CA 1.378 57.787 56.400 0.014 0.000 0.806 3 E CB -0.487 29.221 29.700 0.012 0.000 0.750 3 E HN 0.602 nan 8.360 nan 0.000 0.458 4 V N -1.059 118.857 119.914 0.004 0.000 2.427 4 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 4 V C 2.045 178.137 176.094 -0.004 0.000 1.051 4 V CA 1.274 63.573 62.300 -0.001 0.000 1.048 4 V CB -0.527 31.292 31.823 -0.006 0.000 0.666 4 V HN 0.168 nan 8.190 nan 0.000 0.456 5 I N 0.274 120.842 120.570 -0.004 0.000 2.142 5 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 5 I C 2.893 179.015 176.117 0.009 0.000 1.078 5 I CA 2.250 63.545 61.300 -0.008 0.000 1.343 5 I CB -0.390 37.605 38.000 -0.008 0.000 1.046 5 I HN 0.276 nan 8.210 nan 0.000 0.405 6 K N 0.034 120.446 120.400 0.021 0.000 2.057 6 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 6 K C 2.342 178.962 176.600 0.033 0.000 1.049 6 K CA 1.720 58.029 56.287 0.036 0.000 0.931 6 K CB -0.283 32.242 32.500 0.040 0.000 0.714 6 K HN 0.178 nan 8.250 nan 0.000 0.440 7 S N 0.989 116.703 115.700 0.022 0.000 2.368 7 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 7 S C 1.936 176.549 174.600 0.022 0.000 1.030 7 S CA 0.951 59.163 58.200 0.019 0.000 0.999 7 S CB -0.161 63.047 63.200 0.013 0.000 0.844 7 S HN 0.193 nan 8.310 nan 0.000 0.459 8 I N 1.228 121.807 120.570 0.015 0.000 2.202 8 I HA -0.138 4.032 4.170 -0.000 0.000 0.242 8 I C 2.356 178.502 176.117 0.049 0.000 1.091 8 I CA 0.982 62.291 61.300 0.016 0.000 1.368 8 I CB -0.258 37.731 38.000 -0.018 0.000 1.058 8 I HN 0.336 nan 8.210 nan 0.000 0.410 9 M N -0.105 119.524 119.600 0.048 0.000 2.296 9 M HA -0.129 4.351 4.480 -0.000 0.000 0.265 9 M C 2.221 178.595 176.300 0.124 0.000 1.064 9 M CA 1.371 56.736 55.300 0.108 0.000 1.109 9 M CB -1.244 31.410 32.600 0.090 0.000 1.396 9 M HN 0.189 nan 8.290 nan 0.000 0.430 10 R N 0.424 120.966 120.500 0.070 0.000 2.159 10 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 10 R C 1.144 177.451 176.300 0.011 0.000 1.131 10 R CA 0.872 56.991 56.100 0.031 0.000 0.982 10 R CB 0.125 30.434 30.300 0.015 0.000 0.868 10 R HN 0.258 nan 8.270 nan 0.000 0.453 11 K N -0.515 119.914 120.400 0.048 0.000 2.440 11 K HA 0.075 4.395 4.320 -0.000 0.000 0.206 11 K C -0.657 175.994 176.600 0.086 0.000 1.025 11 K CA -0.094 56.211 56.287 0.030 0.000 1.135 11 K CB 0.462 32.976 32.500 0.024 0.000 0.856 11 K HN -0.027 nan 8.250 nan 0.000 0.502 12 F N 4.608 124.538 119.950 -0.035 0.000 2.332 12 F HA 0.293 4.820 4.527 -0.000 0.000 0.368 12 F C -2.283 173.507 175.800 -0.017 0.000 1.110 12 F CA -2.832 55.155 58.000 -0.022 0.000 1.087 12 F CB 0.985 39.983 39.000 -0.002 0.000 1.235 12 F HN -0.105 nan 8.300 nan 0.000 0.470 13 P HA 0.286 nan 4.420 nan 0.000 0.276 13 P C -1.248 175.854 177.300 -0.329 0.000 1.230 13 P CA -0.024 62.886 63.100 -0.316 0.000 0.776 13 P CB 1.630 33.151 31.700 -0.299 0.000 0.888 14 L N 1.914 123.085 121.223 -0.086 0.000 2.455 14 L HA 0.508 4.847 4.340 -0.000 0.000 0.264 14 L C 0.870 177.771 176.870 0.052 0.000 0.968 14 L CA -0.942 53.894 54.840 -0.007 0.000 0.827 14 L CB 2.336 44.449 42.059 0.090 0.000 1.317 14 L HN 0.413 nan 8.230 nan 0.000 0.407 15 G N 1.439 110.280 108.800 0.069 0.000 2.554 15 G HA2 0.449 4.409 3.960 -0.000 0.000 0.238 15 G HA3 0.449 4.409 3.960 -0.000 0.000 0.238 15 G C -0.291 174.661 174.900 0.087 0.000 1.259 15 G CA -0.213 44.954 45.100 0.111 0.000 0.843 15 G HN 0.471 nan 8.290 nan 0.000 0.582 16 V N -0.991 118.933 119.914 0.016 0.000 2.864 16 V HA 0.973 5.093 4.120 -0.000 0.000 0.314 16 V C 0.153 176.271 176.094 0.041 0.000 1.073 16 V CA -0.625 61.611 62.300 -0.106 0.000 0.956 16 V CB 1.244 32.755 31.823 -0.520 0.000 1.023 16 V HN 1.501 nan 8.190 nan 0.000 0.435 17 A N 2.946 125.799 122.820 0.054 0.000 2.569 17 A HA 0.925 5.245 4.320 -0.000 0.000 0.290 17 A C -1.142 176.398 177.584 -0.075 0.000 1.136 17 A CA -0.796 51.203 52.037 -0.063 0.000 0.710 17 A CB 1.728 20.410 19.000 -0.531 0.000 1.303 17 A HN 0.907 nan 8.150 nan 0.000 0.413 18 I N 1.654 122.037 120.570 -0.313 0.000 2.382 18 I HA 0.406 4.576 4.170 -0.000 0.000 0.285 18 I C -0.226 175.599 176.117 -0.487 0.000 1.007 18 I CA -0.935 60.117 61.300 -0.413 0.000 1.142 18 I CB 1.700 39.318 38.000 -0.638 0.000 1.289 18 I HN 0.515 nan 8.210 nan 0.000 0.453 19 V N 2.892 122.529 119.914 -0.462 0.000 2.509 19 V HA 0.796 4.916 4.120 -0.000 0.000 0.284 19 V C 0.238 176.239 176.094 -0.155 0.000 1.047 19 V CA -0.093 61.944 62.300 -0.439 0.000 0.952 19 V CB 1.115 32.370 31.823 -0.947 0.000 0.988 19 V HN 0.819 nan 8.190 nan 0.000 0.469 20 T N 0.835 115.404 114.554 0.026 0.000 2.901 20 T HA 0.813 5.163 4.350 -0.000 0.000 0.293 20 T C -0.320 174.551 174.700 0.286 0.000 1.084 20 T CA -0.346 61.849 62.100 0.159 0.000 1.008 20 T CB 2.018 70.939 68.868 0.087 0.000 1.170 20 T HN 1.128 nan 8.240 nan 0.000 0.509 21 T N 0.471 115.132 114.554 0.179 0.000 2.792 21 T HA 0.476 4.826 4.350 -0.000 0.000 0.303 21 T C -1.796 172.930 174.700 0.043 0.000 1.310 21 T CA -0.765 61.424 62.100 0.149 0.000 1.007 21 T CB 1.752 70.704 68.868 0.141 0.000 1.335 21 T HN 0.777 nan 8.240 nan 0.000 0.504 22 N N 2.083 120.829 118.700 0.077 0.000 2.558 22 N HA 0.211 4.951 4.740 -0.000 0.000 0.242 22 N C -1.529 174.071 175.510 0.151 0.000 0.979 22 N CA -0.426 52.653 53.050 0.048 0.000 0.931 22 N CB 0.610 39.109 38.487 0.019 0.000 1.122 22 N HN 0.607 nan 8.380 nan 0.000 0.508 23 W N 6.073 127.324 121.300 -0.081 0.000 2.292 23 W HA 0.323 4.983 4.660 -0.000 0.000 0.352 23 W C 0.140 176.627 176.519 -0.052 0.000 0.962 23 W CA -0.989 56.312 57.345 -0.073 0.000 1.496 23 W CB -0.427 28.965 29.460 -0.113 0.000 1.381 23 W HN 0.567 nan 8.180 nan 0.000 0.363 24 K N 3.890 124.323 120.400 0.054 0.000 3.035 24 K HA -0.223 4.097 4.320 -0.000 0.000 0.262 24 K C 1.076 177.609 176.600 -0.111 0.000 1.024 24 K CA 0.971 57.207 56.287 -0.086 0.000 0.748 24 K CB -1.499 30.864 32.500 -0.229 0.000 1.247 24 K HN 0.977 nan 8.250 nan 0.000 0.482 25 G N 0.127 108.894 108.800 -0.054 0.000 2.217 25 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.246 25 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.246 25 G C -0.134 174.712 174.900 -0.090 0.000 0.990 25 G CA 0.376 45.436 45.100 -0.067 0.000 0.627 25 G HN 0.514 nan 8.290 nan 0.000 0.522 26 E N 1.009 121.151 120.200 -0.097 0.000 2.194 26 E HA 0.506 4.856 4.350 -0.000 0.000 0.284 26 E C 0.539 177.095 176.600 -0.074 0.000 1.035 26 E CA -0.709 55.641 56.400 -0.084 0.000 0.836 26 E CB 0.200 29.847 29.700 -0.088 0.000 1.070 26 E HN 0.355 nan 8.360 nan 0.000 0.401 27 L N 5.779 126.862 121.223 -0.234 0.000 2.361 27 L HA 0.250 4.590 4.340 -0.000 0.000 0.278 27 L C -0.019 176.688 176.870 -0.272 0.000 1.113 27 L CA -0.504 54.013 54.840 -0.540 0.000 0.849 27 L CB 0.361 41.676 42.059 -1.238 0.000 1.155 27 L HN 0.382 nan 8.230 nan 0.000 0.452 28 V N 0.368 120.275 119.914 -0.011 0.000 3.078 28 V HA 1.096 5.216 4.120 -0.000 0.000 0.311 28 V C -0.157 176.186 176.094 0.415 0.000 1.138 28 V CA -0.319 62.164 62.300 0.305 0.000 1.007 28 V CB 1.830 33.762 31.823 0.182 0.000 1.045 28 V HN 0.804 nan 8.190 nan 0.000 0.432 29 G N 2.262 111.358 108.800 0.494 0.000 2.559 29 G HA2 0.747 4.707 3.960 -0.000 0.000 0.291 29 G HA3 0.747 4.707 3.960 -0.000 0.000 0.291 29 G C -1.333 173.788 174.900 0.368 0.000 1.424 29 G CA -0.401 44.914 45.100 0.358 0.000 0.786 29 G HN 1.797 nan 8.290 nan 0.000 0.485 30 M N -1.028 118.672 119.600 0.167 0.000 2.471 30 M HA 0.607 5.087 4.480 -0.000 0.000 0.284 30 M C -0.868 175.435 176.300 0.006 0.000 1.203 30 M CA -0.771 54.624 55.300 0.157 0.000 0.915 30 M CB 1.761 34.432 32.600 0.118 0.000 1.734 30 M HN 0.370 nan 8.290 nan 0.000 0.485 31 T N 2.867 117.479 114.554 0.097 0.000 2.853 31 T HA 0.446 4.796 4.350 -0.000 0.000 0.298 31 T C -0.050 174.646 174.700 -0.007 0.000 0.978 31 T CA -0.328 61.825 62.100 0.087 0.000 1.152 31 T CB 0.164 69.150 68.868 0.197 0.000 0.914 31 T HN 0.679 nan 8.240 nan 0.000 0.539 32 V N 1.751 121.630 119.914 -0.058 0.000 2.735 32 V HA 0.676 4.796 4.120 -0.000 0.000 0.310 32 V C 0.165 176.229 176.094 -0.050 0.000 1.061 32 V CA -1.144 61.118 62.300 -0.064 0.000 0.913 32 V CB 2.185 33.932 31.823 -0.125 0.000 1.005 32 V HN 0.784 nan 8.190 nan 0.000 0.428 33 N N 0.875 119.556 118.700 -0.031 0.000 2.204 33 N HA 0.034 4.774 4.740 -0.000 0.000 0.219 33 N C 0.794 176.319 175.510 0.025 0.000 1.151 33 N CA 0.437 53.486 53.050 -0.001 0.000 0.867 33 N CB 0.338 38.820 38.487 -0.008 0.000 1.043 33 N HN 0.916 nan 8.380 nan 0.000 0.516 34 T N -3.610 110.940 114.554 -0.007 0.000 3.092 34 T HA 0.243 4.593 4.350 -0.000 0.000 0.258 34 T C 0.004 174.584 174.700 -0.200 0.000 1.031 34 T CA -0.737 61.255 62.100 -0.180 0.000 0.925 34 T CB -0.708 67.981 68.868 -0.298 0.000 1.036 34 T HN 0.122 nan 8.240 nan 0.000 0.544 35 F N 2.750 122.640 119.950 -0.101 0.000 2.484 35 F HA 0.592 5.119 4.527 -0.000 0.000 0.360 35 F C 0.055 175.851 175.800 -0.006 0.000 1.101 35 F CA -0.505 57.480 58.000 -0.024 0.000 1.251 35 F CB 0.415 39.416 39.000 0.003 0.000 1.132 35 F HN 0.080 nan 8.300 nan 0.000 0.570 36 N N 1.377 119.391 118.700 -1.142 0.000 3.046 36 N HA 0.212 4.952 4.740 -0.000 0.000 0.243 36 N C -1.778 173.260 175.510 -0.787 0.000 1.452 36 N CA -0.407 52.147 53.050 -0.827 0.000 0.882 36 N CB 2.104 40.374 38.487 -0.362 0.000 1.425 36 N HN 0.582 nan 8.380 nan 0.000 0.517 37 S N 0.659 116.129 115.700 -0.383 0.000 2.523 37 S HA 0.333 4.803 4.470 -0.000 0.000 0.275 37 S C 0.856 175.380 174.600 -0.128 0.000 1.281 37 S CA -0.416 57.673 58.200 -0.186 0.000 1.050 37 S CB 1.503 64.659 63.200 -0.073 0.000 0.937 37 S HN 0.531 nan 8.310 nan 0.000 0.492 38 L N 2.433 123.604 121.223 -0.087 0.000 2.445 38 L HA 0.482 4.822 4.340 -0.000 0.000 0.207 38 L C 0.587 177.433 176.870 -0.039 0.000 1.053 38 L CA 0.998 55.807 54.840 -0.053 0.000 0.841 38 L CB 0.169 42.209 42.059 -0.032 0.000 1.074 38 L HN 0.838 nan 8.230 nan 0.000 0.479 39 S N -1.912 113.758 115.700 -0.050 0.000 2.546 39 S HA 0.479 4.949 4.470 -0.000 0.000 0.274 39 S C 0.254 174.825 174.600 -0.049 0.000 1.121 39 S CA -0.683 57.487 58.200 -0.050 0.000 0.887 39 S CB 1.019 64.177 63.200 -0.070 0.000 1.094 39 S HN 0.155 nan 8.310 nan 0.000 0.474 40 L N 2.161 123.361 121.223 -0.037 0.000 2.316 40 L HA 0.405 4.745 4.340 -0.000 0.000 0.207 40 L C 0.259 177.107 176.870 -0.035 0.000 1.070 40 L CA 0.229 55.050 54.840 -0.032 0.000 0.820 40 L CB -0.021 42.026 42.059 -0.021 0.000 0.992 40 L HN 0.560 nan 8.230 nan 0.000 0.466 41 N N 1.197 119.877 118.700 -0.033 0.000 2.617 41 N HA 0.309 5.049 4.740 -0.000 0.000 0.263 41 N C -2.425 173.068 175.510 -0.029 0.000 1.074 41 N CA -0.701 52.332 53.050 -0.028 0.000 0.841 41 N CB 1.745 40.224 38.487 -0.013 0.000 1.221 41 N HN 0.028 nan 8.380 nan 0.000 0.529 42 P HA 0.316 nan 4.420 nan 0.000 0.274 42 P C -2.845 174.383 177.300 -0.120 0.000 1.246 42 P CA -1.221 61.828 63.100 -0.085 0.000 0.795 42 P CB 0.141 31.766 31.700 -0.125 0.000 1.006 43 P HA 0.268 nan 4.420 nan 0.000 0.280 43 P C -0.820 176.411 177.300 -0.116 0.000 1.386 43 P CA 0.292 63.343 63.100 -0.081 0.000 0.899 43 P CB 0.294 31.965 31.700 -0.047 0.000 1.098 44 L N 4.268 125.422 121.223 -0.115 0.000 2.386 44 L HA 0.679 5.019 4.340 -0.000 0.000 0.271 44 L C 0.522 177.380 176.870 -0.021 0.000 0.993 44 L CA -1.283 53.486 54.840 -0.118 0.000 0.819 44 L CB 2.376 44.304 42.059 -0.218 0.000 1.294 44 L HN 0.137 nan 8.230 nan 0.000 0.414 45 V N -0.565 119.392 119.914 0.071 0.000 3.046 45 V HA 0.979 5.099 4.120 -0.000 0.000 0.316 45 V C -0.224 175.978 176.094 0.180 0.000 1.104 45 V CA -0.528 61.837 62.300 0.109 0.000 1.006 45 V CB 1.879 33.900 31.823 0.330 0.000 1.058 45 V HN 0.902 nan 8.190 nan 0.000 0.440 46 S N 1.286 117.019 115.700 0.057 0.000 2.570 46 S HA 0.939 5.409 4.470 -0.000 0.000 0.270 46 S C -1.009 173.631 174.600 0.066 0.000 1.149 46 S CA -0.612 57.623 58.200 0.059 0.000 0.837 46 S CB 1.851 65.053 63.200 0.003 0.000 1.124 46 S HN 2.083 nan 8.310 nan 0.000 0.465 47 F N -1.415 118.479 119.950 -0.093 0.000 2.685 47 F HA 0.900 5.427 4.527 -0.000 0.000 0.315 47 F C -2.207 173.612 175.800 0.032 0.000 1.126 47 F CA -1.673 56.212 58.000 -0.192 0.000 0.950 47 F CB 0.751 39.674 39.000 -0.128 0.000 1.360 47 F HN 0.444 nan 8.300 nan 0.000 0.469 48 F N 1.861 121.879 119.950 0.113 0.000 2.444 48 F HA 0.787 5.314 4.527 -0.000 0.000 0.342 48 F C 0.156 176.113 175.800 0.263 0.000 1.121 48 F CA -2.047 55.997 58.000 0.074 0.000 0.997 48 F CB 1.403 40.435 39.000 0.053 0.000 1.130 48 F HN 0.855 nan 8.300 nan 0.000 0.454 49 A N 2.157 125.178 122.820 0.335 0.000 2.303 49 A HA 0.464 4.784 4.320 -0.000 0.000 0.320 49 A C -0.715 176.843 177.584 -0.042 0.000 1.192 49 A CA -0.675 51.486 52.037 0.207 0.000 0.821 49 A CB 0.565 19.629 19.000 0.107 0.000 1.188 49 A HN 0.587 nan 8.150 nan 0.000 0.492 50 D N 1.961 122.211 120.400 -0.250 0.000 2.346 50 D HA 0.110 4.750 4.640 -0.000 0.000 0.260 50 D C 1.231 177.332 176.300 -0.331 0.000 1.252 50 D CA 0.148 53.709 54.000 -0.732 0.000 0.895 50 D CB 0.535 41.115 40.800 -0.366 0.000 1.097 50 D HN 0.546 nan 8.370 nan 0.000 0.489 51 R N 3.177 123.492 120.500 -0.309 0.000 2.148 51 R HA -0.045 4.295 4.340 -0.000 0.000 0.227 51 R C 1.795 178.037 176.300 -0.095 0.000 1.103 51 R CA 0.692 56.711 56.100 -0.136 0.000 0.983 51 R CB 0.062 30.308 30.300 -0.090 0.000 0.874 51 R HN 0.505 nan 8.270 nan 0.000 0.451 52 M N 0.568 120.101 119.600 -0.111 0.000 2.374 52 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 52 M C 1.192 177.472 176.300 -0.033 0.000 1.067 52 M CA 1.579 56.847 55.300 -0.053 0.000 1.103 52 M CB -0.291 32.287 32.600 -0.036 0.000 1.402 52 M HN 0.031 nan 8.290 nan 0.000 0.444 53 K N -0.633 119.741 120.400 -0.044 0.000 2.358 53 K HA 0.316 4.636 4.320 -0.000 0.000 0.200 53 K C 0.932 177.526 176.600 -0.010 0.000 1.030 53 K CA 0.392 56.670 56.287 -0.015 0.000 1.097 53 K CB 0.537 33.034 32.500 -0.006 0.000 0.862 53 K HN 0.417 nan 8.250 nan 0.000 0.534 54 G N 2.292 111.076 108.800 -0.027 0.000 2.179 54 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 54 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 54 G C 0.528 175.395 174.900 -0.054 0.000 1.010 54 G CA 0.522 45.603 45.100 -0.031 0.000 0.736 54 G HN 0.266 nan 8.290 nan 0.000 0.513 55 N N 1.166 119.852 118.700 -0.024 0.000 2.381 55 N HA -0.032 4.708 4.740 -0.000 0.000 0.182 55 N C 1.937 177.507 175.510 0.100 0.000 1.025 55 N CA 1.484 54.557 53.050 0.040 0.000 0.888 55 N CB -0.212 38.325 38.487 0.084 0.000 0.965 55 N HN 0.776 nan 8.380 nan 0.000 0.438 56 D N 0.445 120.861 120.400 0.028 0.000 2.183 56 D HA -0.089 4.551 4.640 -0.000 0.000 0.203 56 D C 1.882 178.163 176.300 -0.032 0.000 0.969 56 D CA 0.384 54.412 54.000 0.046 0.000 0.842 56 D CB -0.453 40.338 40.800 -0.015 0.000 0.957 56 D HN 0.265 nan 8.370 nan 0.000 0.484 57 I N 1.315 121.783 120.570 -0.170 0.000 2.179 57 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 57 I C -0.499 175.255 176.117 -0.603 0.000 1.088 57 I CA 1.038 62.175 61.300 -0.271 0.000 1.357 57 I CB -1.367 36.515 38.000 -0.197 0.000 1.051 57 I HN 0.027 nan 8.210 nan 0.000 0.409 58 P HA -0.178 nan 4.420 nan 0.000 0.216 58 P C 1.212 177.982 177.300 -0.883 0.000 1.150 58 P CA 1.689 63.784 63.100 -1.676 0.000 0.837 58 P CB -0.123 30.617 31.700 -1.601 0.000 0.786 59 Y N -0.088 120.058 120.300 -0.255 0.000 2.243 59 Y HA -0.009 4.541 4.550 0.000 0.000 0.293 59 Y C 2.263 178.143 175.900 -0.034 0.000 1.124 59 Y CA 1.019 59.083 58.100 -0.061 0.000 1.159 59 Y CB -0.983 37.458 38.460 -0.031 0.000 1.008 59 Y HN -0.143 nan 8.280 nan 0.000 0.527 60 K N 0.392 120.813 120.400 0.034 0.000 2.152 60 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 60 K C 1.035 177.656 176.600 0.036 0.000 1.048 60 K CA 1.659 57.963 56.287 0.028 0.000 0.933 60 K CB -0.125 32.375 32.500 0.001 0.000 0.721 60 K HN 0.443 nan 8.250 nan 0.000 0.447 61 E N 0.057 120.266 120.200 0.015 0.000 2.465 61 E HA 0.092 4.442 4.350 -0.000 0.000 0.195 61 E C -0.679 176.018 176.600 0.162 0.000 1.028 61 E CA -0.168 56.304 56.400 0.120 0.000 0.899 61 E CB 0.931 30.794 29.700 0.272 0.000 1.032 61 E HN 0.015 nan 8.360 nan 0.000 0.468 62 S N 0.303 116.072 115.700 0.115 0.000 2.548 62 S HA 0.273 4.743 4.470 -0.000 0.000 0.286 62 S C 0.571 175.240 174.600 0.116 0.000 1.098 62 S CA -0.892 57.398 58.200 0.151 0.000 0.930 62 S CB 1.820 65.120 63.200 0.166 0.000 1.070 62 S HN -0.044 nan 8.310 nan 0.000 0.480 63 K N 0.479 120.923 120.400 0.073 0.000 2.305 63 K HA 0.160 4.480 4.320 -0.000 0.000 0.199 63 K C -0.462 175.852 176.600 -0.477 0.000 1.047 63 K CA 1.102 57.274 56.287 -0.190 0.000 0.976 63 K CB -0.085 32.260 32.500 -0.258 0.000 0.765 63 K HN 0.603 nan 8.250 nan 0.000 0.474 64 Y N -0.566 119.838 120.300 0.173 0.000 2.609 64 Y HA 0.433 4.983 4.550 -0.000 0.000 0.342 64 Y C -0.277 175.804 175.900 0.302 0.000 1.058 64 Y CA -1.800 56.386 58.100 0.145 0.000 1.055 64 Y CB 1.598 40.110 38.460 0.085 0.000 1.292 64 Y HN -0.068 nan 8.280 nan 0.000 0.476 65 F N -1.711 118.458 119.950 0.365 0.000 2.645 65 F HA 0.878 5.405 4.527 0.000 0.000 0.310 65 F C -2.152 173.785 175.800 0.229 0.000 1.102 65 F CA -1.426 56.763 58.000 0.315 0.000 0.952 65 F CB 0.736 39.985 39.000 0.414 0.000 1.326 65 F HN 0.189 nan 8.300 nan 0.000 0.456 66 V N 2.391 122.531 119.914 0.376 0.000 2.555 66 V HA 0.585 4.705 4.120 -0.000 0.000 0.302 66 V C -0.736 175.430 176.094 0.120 0.000 1.038 66 V CA -0.918 61.498 62.300 0.193 0.000 0.887 66 V CB 1.870 33.742 31.823 0.081 0.000 0.991 66 V HN 0.756 nan 8.190 nan 0.000 0.434 67 V N 5.041 124.953 119.914 -0.002 0.000 2.333 67 V HA 0.387 4.507 4.120 -0.000 0.000 0.274 67 V C 0.111 175.852 176.094 -0.589 0.000 1.028 67 V CA -0.733 61.325 62.300 -0.404 0.000 0.851 67 V CB 0.984 32.433 31.823 -0.624 0.000 1.000 67 V HN 0.816 nan 8.190 nan 0.000 0.456 68 N N 4.447 122.752 118.700 -0.659 0.000 2.426 68 N HA 0.477 5.217 4.740 -0.000 0.000 0.275 68 N C -1.136 173.870 175.510 -0.840 0.000 1.019 68 N CA -0.211 52.488 53.050 -0.586 0.000 0.941 68 N CB 1.753 39.953 38.487 -0.478 0.000 1.123 68 N HN 0.426 nan 8.380 nan 0.000 0.486 69 F N 0.565 120.259 119.950 -0.428 0.000 2.411 69 F HA 0.329 4.856 4.527 0.000 0.000 0.352 69 F C 1.066 176.259 175.800 -1.012 0.000 1.123 69 F CA -0.494 57.132 58.000 -0.623 0.000 1.044 69 F CB 1.817 40.405 39.000 -0.687 0.000 1.135 69 F HN 0.161 nan 8.300 nan 0.000 0.461 70 T N 0.893 115.164 114.554 -0.472 0.000 2.883 70 T HA 0.329 4.679 4.350 -0.000 0.000 0.301 70 T C -0.424 174.404 174.700 0.214 0.000 1.158 70 T CA -0.729 61.172 62.100 -0.330 0.000 1.007 70 T CB 1.235 69.851 68.868 -0.419 0.000 1.186 70 T HN 0.619 nan 8.240 nan 0.000 0.499 71 D N 1.609 122.216 120.400 0.345 0.000 2.424 71 D HA 0.149 4.789 4.640 -0.000 0.000 0.220 71 D C 0.113 176.545 176.300 0.219 0.000 1.150 71 D CA -0.316 53.924 54.000 0.399 0.000 0.831 71 D CB -0.133 40.911 40.800 0.407 0.000 0.981 71 D HN 0.279 nan 8.370 nan 0.000 0.500 72 N N 1.994 120.729 118.700 0.058 0.000 2.527 72 N HA -0.030 4.710 4.740 -0.000 0.000 0.236 72 N C 1.227 176.700 175.510 -0.062 0.000 0.999 72 N CA -0.158 52.879 53.050 -0.021 0.000 0.935 72 N CB 1.031 39.466 38.487 -0.087 0.000 1.132 72 N HN 0.105 nan 8.380 nan 0.000 0.511 73 E N 3.333 123.542 120.200 0.015 0.000 2.118 73 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 73 E C 0.847 177.372 176.600 -0.126 0.000 0.992 73 E CA 1.384 57.736 56.400 -0.081 0.000 0.804 73 E CB -0.089 29.543 29.700 -0.114 0.000 0.741 73 E HN 0.800 nan 8.360 nan 0.000 0.458 74 E N 0.582 120.734 120.200 -0.080 0.000 2.085 74 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 74 E C 2.495 179.043 176.600 -0.087 0.000 0.994 74 E CA 1.274 57.634 56.400 -0.067 0.000 0.801 74 E CB -0.114 29.559 29.700 -0.044 0.000 0.743 74 E HN 0.356 nan 8.360 nan 0.000 0.453 75 L N -0.188 120.944 121.223 -0.152 0.000 2.046 75 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 75 L C 2.318 179.104 176.870 -0.141 0.000 1.077 75 L CA 0.927 55.668 54.840 -0.165 0.000 0.747 75 L CB -0.341 41.514 42.059 -0.340 0.000 0.896 75 L HN 0.200 nan 8.230 nan 0.000 0.432 76 F N 0.115 119.994 119.950 -0.118 0.000 2.134 76 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 76 F C 2.502 178.278 175.800 -0.041 0.000 1.097 76 F CA 1.147 59.074 58.000 -0.121 0.000 1.264 76 F CB -0.770 38.022 39.000 -0.346 0.000 1.001 76 F HN 0.153 nan 8.300 nan 0.000 0.479 77 N N 0.493 119.233 118.700 0.068 0.000 2.188 77 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 77 N C 2.114 177.637 175.510 0.023 0.000 1.018 77 N CA 1.206 54.302 53.050 0.077 0.000 0.858 77 N CB -0.421 38.096 38.487 0.049 0.000 0.989 77 N HN 0.268 nan 8.380 nan 0.000 0.426 78 I N 0.014 120.562 120.570 -0.036 0.000 2.163 78 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 78 I C 1.188 177.144 176.117 -0.268 0.000 1.085 78 I CA 1.318 62.511 61.300 -0.178 0.000 1.347 78 I CB -0.249 37.599 38.000 -0.253 0.000 1.044 78 I HN -0.016 nan 8.210 nan 0.000 0.408 79 F N 0.024 119.910 119.950 -0.106 0.000 2.773 79 F HA 0.170 4.698 4.527 0.000 0.000 0.304 79 F C 1.841 177.627 175.800 -0.024 0.000 1.129 79 F CA 0.441 58.383 58.000 -0.097 0.000 1.378 79 F CB -0.049 38.862 39.000 -0.149 0.000 1.095 79 F HN -0.021 nan 8.300 nan 0.000 0.565 80 A N -1.039 121.846 122.820 0.109 0.000 2.070 80 A HA 0.306 4.626 4.320 -0.000 0.000 0.202 80 A C 1.658 179.268 177.584 0.044 0.000 1.277 80 A CA 0.316 52.406 52.037 0.088 0.000 0.872 80 A CB -0.001 19.068 19.000 0.115 0.000 0.933 80 A HN 0.310 nan 8.150 nan 0.000 0.475 81 L N -0.890 120.342 121.223 0.015 0.000 2.577 81 L HA 0.249 4.589 4.340 -0.000 0.000 0.225 81 L C 0.442 177.295 176.870 -0.030 0.000 1.053 81 L CA 0.106 54.950 54.840 0.007 0.000 0.866 81 L CB 0.034 42.106 42.059 0.023 0.000 1.132 81 L HN 0.028 nan 8.230 nan 0.000 0.486 82 K N 1.322 121.673 120.400 -0.082 0.000 2.154 82 K HA 0.312 4.632 4.320 -0.000 0.000 0.264 82 K C -2.290 174.250 176.600 -0.100 0.000 1.008 82 K CA -1.857 54.367 56.287 -0.105 0.000 0.937 82 K CB 0.478 32.879 32.500 -0.166 0.000 1.002 82 K HN -0.232 nan 8.250 nan 0.000 0.469 83 P HA -0.076 nan 4.420 nan 0.000 0.266 83 P C 0.917 178.181 177.300 -0.061 0.000 1.195 83 P CA -0.043 63.030 63.100 -0.046 0.000 0.768 83 P CB 0.506 32.187 31.700 -0.030 0.000 0.838 84 V N 3.963 123.866 119.914 -0.019 0.000 2.278 84 V HA -0.316 3.804 4.120 -0.000 0.000 0.251 84 V C 2.210 178.315 176.094 0.019 0.000 1.062 84 V CA 2.591 64.898 62.300 0.011 0.000 1.038 84 V CB -1.182 30.685 31.823 0.072 0.000 0.646 84 V HN 0.727 nan 8.190 nan 0.000 0.447 85 K N 0.445 120.855 120.400 0.017 0.000 2.360 85 K HA -0.200 4.120 4.320 -0.000 0.000 0.201 85 K C 1.758 178.363 176.600 0.009 0.000 1.046 85 K CA 1.858 58.159 56.287 0.023 0.000 0.945 85 K CB -0.109 32.399 32.500 0.013 0.000 0.750 85 K HN 0.461 nan 8.250 nan 0.000 0.464 86 E N 1.468 121.646 120.200 -0.037 0.000 2.415 86 E HA 0.052 4.402 4.350 -0.000 0.000 0.197 86 E C 1.627 178.147 176.600 -0.133 0.000 1.007 86 E CA 0.318 56.679 56.400 -0.065 0.000 0.890 86 E CB 0.215 29.868 29.700 -0.079 0.000 0.891 86 E HN 0.314 nan 8.360 nan 0.000 0.496 87 R N -0.705 119.654 120.500 -0.236 0.000 2.081 87 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 87 R C 1.206 177.190 176.300 -0.526 0.000 1.131 87 R CA 1.490 57.244 56.100 -0.576 0.000 0.960 87 R CB -0.285 29.403 30.300 -1.020 0.000 0.856 87 R HN 0.204 nan 8.270 nan 0.000 0.436 88 F N 0.191 120.063 119.950 -0.131 0.000 2.797 88 F HA 0.159 4.686 4.527 -0.000 0.000 0.302 88 F C 1.873 177.702 175.800 0.048 0.000 1.130 88 F CA 0.254 58.223 58.000 -0.052 0.000 1.387 88 F CB 0.160 39.038 39.000 -0.203 0.000 1.107 88 F HN -0.153 nan 8.300 nan 0.000 0.577 89 R N 0.186 120.751 120.500 0.109 0.000 2.193 89 R HA -0.018 4.322 4.340 -0.000 0.000 0.213 89 R C 1.165 177.495 176.300 0.051 0.000 1.055 89 R CA 0.924 57.076 56.100 0.087 0.000 0.995 89 R CB -0.128 30.193 30.300 0.035 0.000 0.893 89 R HN 0.378 nan 8.270 nan 0.000 0.459 90 E N 0.444 120.644 120.200 0.000 0.000 2.498 90 E HA 0.078 4.428 4.350 -0.000 0.000 0.203 90 E C -0.057 176.544 176.600 0.001 0.000 1.013 90 E CA 0.010 56.396 56.400 -0.023 0.000 0.927 90 E CB 0.544 30.196 29.700 -0.081 0.000 1.012 90 E HN 0.200 nan 8.360 nan 0.000 0.482 91 I N -2.636 117.967 120.570 0.055 0.000 2.828 91 I HA 0.385 4.555 4.170 -0.000 0.000 0.302 91 I C -0.832 175.384 176.117 0.166 0.000 1.101 91 I CA -1.242 60.111 61.300 0.089 0.000 1.031 91 I CB 1.767 39.814 38.000 0.077 0.000 1.231 91 I HN -0.363 nan 8.210 nan 0.000 0.427 92 K N 3.499 123.962 120.400 0.106 0.000 2.249 92 K HA 0.529 4.849 4.320 -0.000 0.000 0.280 92 K C -1.422 175.286 176.600 0.180 0.000 1.033 92 K CA -0.322 55.989 56.287 0.039 0.000 0.946 92 K CB 0.908 33.330 32.500 -0.129 0.000 1.005 92 K HN 0.743 nan 8.250 nan 0.000 0.469 93 Y N -0.408 119.922 120.300 0.050 0.000 2.638 93 Y HA 0.487 5.036 4.550 -0.000 0.000 0.335 93 Y C -1.393 174.513 175.900 0.009 0.000 1.155 93 Y CA -1.483 56.654 58.100 0.062 0.000 1.046 93 Y CB 1.133 39.691 38.460 0.163 0.000 1.303 93 Y HN 0.523 nan 8.280 nan 0.000 0.460 94 K N 0.120 120.573 120.400 0.088 0.000 2.433 94 K HA 0.639 4.959 4.320 -0.000 0.000 0.252 94 K C -1.489 175.184 176.600 0.123 0.000 1.015 94 K CA -0.984 55.301 56.287 -0.002 0.000 0.860 94 K CB 2.764 35.228 32.500 -0.059 0.000 1.359 94 K HN 0.745 nan 8.250 nan 0.000 0.452 95 E N 0.236 120.471 120.200 0.059 0.000 2.216 95 E HA 0.299 4.649 4.350 -0.000 0.000 0.279 95 E C -0.286 176.295 176.600 -0.032 0.000 0.997 95 E CA -0.833 55.586 56.400 0.032 0.000 0.817 95 E CB 1.800 31.522 29.700 0.036 0.000 1.096 95 E HN 0.739 nan 8.360 nan 0.000 0.393 96 G N 2.275 111.044 108.800 -0.051 0.000 3.039 96 G HA2 0.337 4.297 3.960 -0.000 0.000 0.159 96 G HA3 0.337 4.297 3.960 -0.000 0.000 0.159 96 G C -0.198 174.664 174.900 -0.063 0.000 1.284 96 G CA -0.856 44.211 45.100 -0.055 0.000 0.996 96 G HN 0.555 nan 8.290 nan 0.000 0.592 97 I N 1.000 121.520 120.570 -0.083 0.000 2.775 97 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 97 I C 1.543 177.493 176.117 -0.278 0.000 1.203 97 I CA 1.706 62.861 61.300 -0.242 0.000 1.433 97 I CB 0.530 38.328 38.000 -0.336 0.000 1.354 97 I HN 1.057 nan 8.210 nan 0.000 0.579 98 G N 4.467 113.069 108.800 -0.329 0.000 2.180 98 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.263 98 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.263 98 G C 1.042 175.950 174.900 0.013 0.000 0.989 98 G CA 0.410 45.460 45.100 -0.083 0.000 0.692 98 G HN 1.991 nan 8.290 nan 0.000 0.526 99 G N -2.214 106.570 108.800 -0.025 0.000 2.148 99 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.254 99 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.254 99 G C 0.707 175.599 174.900 -0.014 0.000 0.981 99 G CA 0.658 45.751 45.100 -0.011 0.000 0.670 99 G HN 1.602 nan 8.290 nan 0.000 0.528 100 C N 2.593 121.896 119.300 0.005 0.000 2.634 100 C HA 0.428 4.888 4.460 -0.000 0.000 0.418 100 C C -1.136 173.833 174.990 -0.035 0.000 1.373 100 C CA -0.935 58.091 59.018 0.014 0.000 1.756 100 C CB 0.469 28.265 27.740 0.093 0.000 2.589 100 C HN 0.443 nan 8.230 nan 0.000 0.602 101 P HA 0.292 nan 4.420 nan 0.000 0.276 101 P C -0.674 176.596 177.300 -0.049 0.000 1.243 101 P CA 0.378 63.444 63.100 -0.057 0.000 0.768 101 P CB 0.233 31.800 31.700 -0.221 0.000 0.856 102 I N 4.110 124.627 120.570 -0.090 0.000 2.321 102 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 102 I C 0.594 176.636 176.117 -0.126 0.000 0.998 102 I CA -0.802 60.324 61.300 -0.291 0.000 1.227 102 I CB 0.739 38.353 38.000 -0.644 0.000 1.368 102 I HN 0.068 nan 8.210 nan 0.000 0.466 103 L N 6.109 127.239 121.223 -0.155 0.000 2.367 103 L HA 0.058 4.398 4.340 -0.000 0.000 0.275 103 L C 0.994 177.840 176.870 -0.041 0.000 1.129 103 L CA -0.120 54.685 54.840 -0.058 0.000 0.839 103 L CB 0.348 42.296 42.059 -0.186 0.000 1.133 103 L HN 0.634 nan 8.230 nan 0.000 0.453 104 Y N 1.988 122.249 120.300 -0.065 0.000 2.274 104 Y HA -0.243 4.307 4.550 0.000 0.000 0.290 104 Y C 1.757 177.625 175.900 -0.053 0.000 1.145 104 Y CA 1.675 59.739 58.100 -0.060 0.000 1.203 104 Y CB 0.090 38.527 38.460 -0.038 0.000 0.984 104 Y HN 0.643 nan 8.280 nan 0.000 0.533 105 D N -0.307 120.073 120.400 -0.034 0.000 2.363 105 D HA 0.001 4.641 4.640 -0.000 0.000 0.226 105 D C 0.318 176.523 176.300 -0.158 0.000 1.020 105 D CA 0.419 54.358 54.000 -0.102 0.000 0.892 105 D CB -0.118 40.658 40.800 -0.040 0.000 0.900 105 D HN 0.084 nan 8.370 nan 0.000 0.531 106 S N 0.498 116.078 115.700 -0.200 0.000 2.531 106 S HA -0.001 4.469 4.470 -0.000 0.000 0.279 106 S C 0.956 175.458 174.600 -0.165 0.000 1.305 106 S CA -0.554 57.495 58.200 -0.252 0.000 1.058 106 S CB 0.317 63.389 63.200 -0.214 0.000 0.899 106 S HN 0.304 nan 8.310 nan 0.000 0.493 107 Y N 1.144 121.377 120.300 -0.112 0.000 2.544 107 Y HA 0.607 5.157 4.550 -0.000 0.000 0.286 107 Y C 0.453 176.275 175.900 -0.131 0.000 1.141 107 Y CA -0.068 57.931 58.100 -0.168 0.000 1.299 107 Y CB -0.155 38.078 38.460 -0.378 0.000 1.030 107 Y HN 0.615 nan 8.280 nan 0.000 0.543 108 A N 0.123 122.869 122.820 -0.124 0.000 2.612 108 A HA 0.714 5.034 4.320 -0.000 0.000 0.293 108 A C -1.865 175.890 177.584 0.286 0.000 1.075 108 A CA -0.618 51.467 52.037 0.080 0.000 0.680 108 A CB 0.909 19.918 19.000 0.016 0.000 1.279 108 A HN 0.559 nan 8.150 nan 0.000 0.411 109 Y N -1.471 118.954 120.300 0.207 0.000 2.609 109 Y HA 0.836 5.386 4.550 0.000 0.000 0.336 109 Y C -1.415 174.656 175.900 0.286 0.000 1.129 109 Y CA -1.293 56.918 58.100 0.186 0.000 1.040 109 Y CB 1.037 39.495 38.460 -0.003 0.000 1.310 109 Y HN 0.576 nan 8.280 nan 0.000 0.460 110 I N 2.294 123.061 120.570 0.328 0.000 2.474 110 I HA 0.343 4.513 4.170 -0.000 0.000 0.294 110 I C -0.859 175.413 176.117 0.259 0.000 1.005 110 I CA -0.840 60.602 61.300 0.236 0.000 1.113 110 I CB 2.106 40.252 38.000 0.243 0.000 1.289 110 I HN 0.677 nan 8.210 nan 0.000 0.436 111 E N 4.931 125.273 120.200 0.236 0.000 2.156 111 E HA 0.669 5.019 4.350 -0.000 0.000 0.279 111 E C -0.881 175.748 176.600 0.048 0.000 0.965 111 E CA -0.619 55.888 56.400 0.179 0.000 0.789 111 E CB 1.993 31.842 29.700 0.249 0.000 1.098 111 E HN 0.631 nan 8.360 nan 0.000 0.397 112 A N 3.518 126.280 122.820 -0.096 0.000 2.386 112 A HA 0.458 4.778 4.320 -0.000 0.000 0.311 112 A C -0.799 176.707 177.584 -0.130 0.000 1.068 112 A CA -0.776 51.110 52.037 -0.253 0.000 0.743 112 A CB 1.279 19.817 19.000 -0.770 0.000 1.258 112 A HN 0.531 nan 8.150 nan 0.000 0.429 113 K N 2.068 122.451 120.400 -0.027 0.000 2.211 113 K HA 0.436 4.756 4.320 -0.000 0.000 0.275 113 K C -0.640 175.921 176.600 -0.066 0.000 1.024 113 K CA -0.648 55.587 56.287 -0.086 0.000 0.887 113 K CB 0.687 33.178 32.500 -0.015 0.000 1.084 113 K HN 0.656 nan 8.250 nan 0.000 0.463 114 L N 5.343 126.536 121.223 -0.048 0.000 2.628 114 L HA -0.087 4.253 4.340 -0.000 0.000 0.274 114 L C 0.017 176.968 176.870 0.135 0.000 1.209 114 L CA 0.928 55.856 54.840 0.147 0.000 0.930 114 L CB 0.128 42.282 42.059 0.158 0.000 1.183 114 L HN 0.792 nan 8.230 nan 0.000 0.492 115 Y N 2.796 123.132 120.300 0.060 0.000 2.539 115 Y HA 0.282 4.832 4.550 -0.000 0.000 0.284 115 Y C 0.399 176.318 175.900 0.032 0.000 1.134 115 Y CA 0.313 58.433 58.100 0.034 0.000 1.251 115 Y CB 0.661 39.148 38.460 0.046 0.000 1.260 115 Y HN 0.756 nan 8.280 nan 0.000 0.528 116 D N -1.057 119.441 120.400 0.164 0.000 2.648 116 D HA 0.271 4.911 4.640 -0.000 0.000 0.244 116 D C -1.546 174.792 176.300 0.065 0.000 1.244 116 D CA -0.063 53.969 54.000 0.054 0.000 0.772 116 D CB 1.776 42.620 40.800 0.074 0.000 1.379 116 D HN 0.071 nan 8.370 nan 0.000 0.428 117 T N -0.496 114.068 114.554 0.018 0.000 2.886 117 T HA 0.788 5.138 4.350 -0.000 0.000 0.292 117 T C -0.388 174.303 174.700 -0.015 0.000 1.012 117 T CA -0.679 61.416 62.100 -0.007 0.000 0.982 117 T CB 0.790 69.649 68.868 -0.015 0.000 1.018 117 T HN 0.286 nan 8.240 nan 0.000 0.451 118 I N 2.347 122.901 120.570 -0.027 0.000 2.503 118 I HA 0.298 4.468 4.170 -0.000 0.000 0.282 118 I C -0.991 175.097 176.117 -0.049 0.000 1.059 118 I CA -0.847 60.434 61.300 -0.032 0.000 1.081 118 I CB 1.693 39.677 38.000 -0.026 0.000 1.210 118 I HN 0.559 nan 8.210 nan 0.000 0.450 119 D N 6.213 126.589 120.400 -0.041 0.000 2.383 119 D HA 0.331 4.971 4.640 -0.000 0.000 0.252 119 D C -0.405 175.863 176.300 -0.054 0.000 1.166 119 D CA 0.276 54.250 54.000 -0.043 0.000 0.879 119 D CB 1.654 42.437 40.800 -0.030 0.000 1.164 119 D HN 0.082 nan 8.370 nan 0.000 0.462 120 V N 2.142 122.014 119.914 -0.070 0.000 2.488 120 V HA 0.634 4.754 4.120 -0.000 0.000 0.293 120 V C 0.916 176.970 176.094 -0.066 0.000 1.027 120 V CA -0.363 61.886 62.300 -0.086 0.000 0.862 120 V CB 1.025 32.761 31.823 -0.145 0.000 1.008 120 V HN 0.835 nan 8.190 nan 0.000 0.428 121 G N 5.211 113.986 108.800 -0.041 0.000 2.566 121 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.280 121 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.280 121 G C 0.364 175.271 174.900 0.013 0.000 1.225 121 G CA 0.722 45.812 45.100 -0.017 0.000 0.966 121 G HN 1.143 nan 8.290 nan 0.000 0.560 122 D N 0.399 120.835 120.400 0.061 0.000 2.319 122 D HA 0.318 4.957 4.640 -0.000 0.000 0.230 122 D C 0.752 177.089 176.300 0.062 0.000 1.094 122 D CA 0.695 54.735 54.000 0.066 0.000 0.856 122 D CB -0.095 40.747 40.800 0.071 0.000 0.915 122 D HN 0.657 nan 8.370 nan 0.000 0.517 123 H N -1.134 117.900 119.070 -0.062 0.000 2.855 123 H HA 0.628 5.184 4.556 0.000 0.000 0.363 123 H C -1.037 174.236 175.328 -0.091 0.000 1.185 123 H CA -0.999 55.011 56.048 -0.063 0.000 1.174 123 H CB 1.991 31.703 29.762 -0.084 0.000 1.857 123 H HN -0.089 nan 8.280 nan 0.000 0.565 124 S N 0.853 116.578 115.700 0.041 0.000 2.473 124 S HA 0.463 4.933 4.470 -0.000 0.000 0.307 124 S C -0.637 173.936 174.600 -0.045 0.000 1.094 124 S CA -0.747 57.436 58.200 -0.028 0.000 1.070 124 S CB 0.186 63.360 63.200 -0.043 0.000 1.019 124 S HN 0.452 nan 8.310 nan 0.000 0.480 125 I N 5.575 126.099 120.570 -0.076 0.000 2.379 125 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 125 I C -0.289 175.757 176.117 -0.117 0.000 1.063 125 I CA -0.404 60.882 61.300 -0.023 0.000 1.351 125 I CB 0.494 38.483 38.000 -0.018 0.000 1.410 125 I HN 0.446 nan 8.210 nan 0.000 0.505 126 I N 7.993 128.355 120.570 -0.347 0.000 2.315 126 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 126 I C 0.070 176.021 176.117 -0.276 0.000 1.006 126 I CA -0.449 60.550 61.300 -0.500 0.000 1.265 126 I CB 1.180 38.404 38.000 -1.295 0.000 1.387 126 I HN 0.151 nan 8.210 nan 0.000 0.475 127 V N 5.613 125.547 119.914 0.033 0.000 2.448 127 V HA 0.756 4.876 4.120 -0.000 0.000 0.295 127 V C 0.501 176.826 176.094 0.385 0.000 1.025 127 V CA -0.554 61.866 62.300 0.199 0.000 0.859 127 V CB 1.783 33.728 31.823 0.203 0.000 0.988 127 V HN 0.910 nan 8.190 nan 0.000 0.431 128 G N 2.577 111.641 108.800 0.440 0.000 2.461 128 G HA2 0.603 4.563 3.960 -0.000 0.000 0.323 128 G HA3 0.603 4.563 3.960 -0.000 0.000 0.323 128 G C -0.932 173.997 174.900 0.048 0.000 1.229 128 G CA -0.472 44.769 45.100 0.235 0.000 0.941 128 G HN 0.711 nan 8.290 nan 0.000 0.477 129 E N 1.716 121.918 120.200 0.004 0.000 2.259 129 E HA 0.311 4.661 4.350 -0.000 0.000 0.281 129 E C -0.083 176.499 176.600 -0.030 0.000 1.037 129 E CA -0.563 55.801 56.400 -0.060 0.000 0.854 129 E CB 1.099 30.802 29.700 0.005 0.000 1.051 129 E HN 0.172 nan 8.360 nan 0.000 0.409 130 V N 7.289 127.189 119.914 -0.024 0.000 2.450 130 V HA -0.063 4.056 4.120 -0.000 0.000 0.281 130 V C 1.189 177.284 176.094 0.002 0.000 1.019 130 V CA 0.031 62.330 62.300 -0.001 0.000 1.062 130 V CB 0.472 32.303 31.823 0.014 0.000 0.979 130 V HN 0.793 nan 8.190 nan 0.000 0.477 131 I N 2.186 122.768 120.570 0.020 0.000 2.731 131 I HA 0.233 4.403 4.170 -0.000 0.000 0.260 131 I C 0.639 176.748 176.117 -0.013 0.000 1.138 131 I CA 1.072 62.392 61.300 0.034 0.000 1.461 131 I CB -0.192 37.864 38.000 0.093 0.000 1.128 131 I HN 0.587 nan 8.210 nan 0.000 0.438 132 D N -0.735 119.640 120.400 -0.042 0.000 2.663 132 D HA 0.516 5.156 4.640 -0.000 0.000 0.233 132 D C -0.598 175.541 176.300 -0.268 0.000 1.240 132 D CA -0.134 53.745 54.000 -0.202 0.000 0.774 132 D CB 3.022 43.678 40.800 -0.241 0.000 1.443 132 D HN 0.086 nan 8.370 nan 0.000 0.441 133 G N 0.341 108.840 108.800 -0.501 0.000 2.571 133 G HA2 0.660 4.620 3.960 -0.000 0.000 0.304 133 G HA3 0.660 4.620 3.960 -0.000 0.000 0.304 133 G C -1.861 172.591 174.900 -0.746 0.000 1.314 133 G CA -0.439 44.405 45.100 -0.426 0.000 0.975 133 G HN 0.255 nan 8.290 nan 0.000 0.485 134 Y N -0.012 120.068 120.300 -0.367 0.000 2.421 134 Y HA 0.457 5.008 4.550 0.000 0.000 0.339 134 Y C -0.055 175.707 175.900 -0.230 0.000 0.996 134 Y CA -0.988 56.890 58.100 -0.370 0.000 1.046 134 Y CB 2.652 40.692 38.460 -0.701 0.000 1.226 134 Y HN 0.284 nan 8.280 nan 0.000 0.445 135 Q N 4.017 123.834 119.800 0.029 0.000 2.425 135 Q HA 0.337 4.677 4.340 -0.000 0.000 0.254 135 Q C 0.253 176.310 176.000 0.095 0.000 1.032 135 Q CA -0.113 55.728 55.803 0.063 0.000 0.798 135 Q CB 1.239 30.013 28.738 0.060 0.000 1.210 135 Q HN 0.803 nan 8.270 nan 0.000 0.491 136 I N 1.269 121.906 120.570 0.111 0.000 2.400 136 I HA -0.015 4.155 4.170 -0.000 0.000 0.248 136 I C 0.987 177.162 176.117 0.096 0.000 1.109 136 I CA 1.085 62.445 61.300 0.100 0.000 1.425 136 I CB -0.142 37.914 38.000 0.093 0.000 1.094 136 I HN 0.377 nan 8.210 nan 0.000 0.425 137 R N 1.034 121.617 120.500 0.137 0.000 2.561 137 R HA 0.221 4.561 4.340 -0.000 0.000 0.297 137 R C 0.099 176.556 176.300 0.261 0.000 0.969 137 R CA -0.334 55.864 56.100 0.163 0.000 0.879 137 R CB 1.652 32.053 30.300 0.168 0.000 1.178 137 R HN -0.079 nan 8.270 nan 0.000 0.445 138 D N 1.470 121.987 120.400 0.195 0.000 2.305 138 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 138 D C -0.444 175.909 176.300 0.088 0.000 0.974 138 D CA 0.803 54.908 54.000 0.175 0.000 0.871 138 D CB 0.379 41.222 40.800 0.071 0.000 0.947 138 D HN 0.384 nan 8.370 nan 0.000 0.516 139 N N 1.028 119.785 118.700 0.095 0.000 2.501 139 N HA 0.298 5.038 4.740 -0.000 0.000 0.245 139 N C -0.630 174.918 175.510 0.063 0.000 0.974 139 N CA -0.250 52.781 53.050 -0.033 0.000 0.941 139 N CB 0.921 39.398 38.487 -0.017 0.000 1.122 139 N HN 0.016 nan 8.380 nan 0.000 0.507 140 F N -1.555 118.293 119.950 -0.170 0.000 2.713 140 F HA 0.548 5.075 4.527 -0.000 0.000 0.311 140 F C -0.440 175.240 175.800 -0.200 0.000 1.141 140 F CA -1.218 56.645 58.000 -0.229 0.000 0.939 140 F CB 1.119 39.768 39.000 -0.584 0.000 1.325 140 F HN 0.046 nan 8.300 nan 0.000 0.453 141 T N 0.870 115.489 114.554 0.107 0.000 2.963 141 T HA 0.545 4.895 4.350 -0.000 0.000 0.343 141 T C -2.854 171.980 174.700 0.223 0.000 1.146 141 T CA -1.917 60.229 62.100 0.076 0.000 1.016 141 T CB 0.893 69.808 68.868 0.079 0.000 1.046 141 T HN 0.592 nan 8.240 nan 0.000 0.496 142 P HA 0.304 nan 4.420 nan 0.000 0.271 142 P C -0.503 176.957 177.300 0.267 0.000 1.218 142 P CA -0.538 62.769 63.100 0.345 0.000 0.780 142 P CB 1.125 33.017 31.700 0.320 0.000 0.901 143 L N 2.112 123.515 121.223 0.300 0.000 2.334 143 L HA 0.606 4.946 4.340 -0.000 0.000 0.272 143 L C 0.316 177.303 176.870 0.195 0.000 1.020 143 L CA -1.232 53.757 54.840 0.249 0.000 0.812 143 L CB 1.955 44.182 42.059 0.280 0.000 1.264 143 L HN 0.213 nan 8.230 nan 0.000 0.439 144 V N -0.790 119.237 119.914 0.189 0.000 2.656 144 V HA 0.443 4.563 4.120 -0.000 0.000 0.307 144 V C -1.190 175.002 176.094 0.163 0.000 1.051 144 V CA -0.883 61.500 62.300 0.138 0.000 0.893 144 V CB 1.593 33.458 31.823 0.070 0.000 0.999 144 V HN 0.576 nan 8.190 nan 0.000 0.426 145 Y N 5.228 125.485 120.300 -0.073 0.000 2.326 145 Y HA 0.807 5.356 4.550 -0.000 0.000 0.337 145 Y C -0.209 175.636 175.900 -0.091 0.000 1.023 145 Y CA -0.738 57.237 58.100 -0.208 0.000 1.143 145 Y CB 1.546 39.801 38.460 -0.342 0.000 1.183 145 Y HN 0.940 nan 8.280 nan 0.000 0.485 146 M N 6.028 125.338 119.600 -0.484 0.000 2.325 146 M HA 0.200 4.680 4.480 -0.000 0.000 0.285 146 M C -0.661 175.412 176.300 -0.377 0.000 1.119 146 M CA -0.541 54.551 55.300 -0.345 0.000 0.959 146 M CB 1.553 34.061 32.600 -0.154 0.000 1.737 146 M HN 0.831 nan 8.290 nan 0.000 0.486 147 N N 3.415 121.915 118.700 -0.334 0.000 2.740 147 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 147 N C -0.488 174.860 175.510 -0.270 0.000 1.062 147 N CA 1.800 54.731 53.050 -0.199 0.000 0.704 147 N CB -0.639 37.808 38.487 -0.067 0.000 0.968 147 N HN 0.910 nan 8.380 nan 0.000 0.547 148 R N -3.513 116.666 120.500 -0.534 0.000 3.954 148 R HA -0.252 4.088 4.340 -0.000 0.000 0.422 148 R C -0.537 175.559 176.300 -0.339 0.000 1.091 148 R CA 1.749 57.642 56.100 -0.346 0.000 1.168 148 R CB -1.658 28.613 30.300 -0.048 0.000 1.752 148 R HN 0.539 nan 8.270 nan 0.000 0.547 149 K N 0.084 120.156 120.400 -0.546 0.000 2.281 149 K HA 0.492 4.812 4.320 -0.000 0.000 0.242 149 K C -0.958 175.339 176.600 -0.504 0.000 0.971 149 K CA -0.719 55.319 56.287 -0.415 0.000 0.834 149 K CB 1.166 33.376 32.500 -0.484 0.000 1.181 149 K HN -0.056 nan 8.250 nan 0.000 0.435 150 Y N 1.341 121.537 120.300 -0.172 0.000 2.402 150 Y HA 0.286 4.836 4.550 -0.000 0.000 0.332 150 Y C -0.766 175.050 175.900 -0.141 0.000 0.960 150 Y CA -0.667 57.414 58.100 -0.032 0.000 1.228 150 Y CB 0.563 39.059 38.460 0.060 0.000 1.120 150 Y HN 0.413 nan 8.280 nan 0.000 0.491 151 Y N 1.940 122.306 120.300 0.110 0.000 2.376 151 Y HA 0.429 4.979 4.550 0.000 0.000 0.325 151 Y C 0.341 176.294 175.900 0.088 0.000 1.199 151 Y CA -1.084 57.057 58.100 0.070 0.000 1.206 151 Y CB 1.244 39.707 38.460 0.005 0.000 1.229 151 Y HN 0.382 nan 8.280 nan 0.000 0.480 152 K N 2.096 122.637 120.400 0.234 0.000 2.090 152 K HA 0.452 4.772 4.320 -0.000 0.000 0.250 152 K C -0.911 175.770 176.600 0.134 0.000 1.004 152 K CA -0.643 55.741 56.287 0.161 0.000 0.919 152 K CB 0.666 33.234 32.500 0.114 0.000 1.045 152 K HN 0.464 nan 8.250 nan 0.000 0.471 153 L N 1.188 122.458 121.223 0.079 0.000 2.350 153 L HA 0.168 4.508 4.340 -0.000 0.000 0.275 153 L C 0.232 177.115 176.870 0.022 0.000 1.099 153 L CA -0.502 54.359 54.840 0.035 0.000 0.808 153 L CB 1.338 43.407 42.059 0.017 0.000 1.149 153 L HN 0.568 nan 8.230 nan 0.000 0.442 154 S N 1.754 117.457 115.700 0.004 0.000 2.498 154 S HA 0.225 4.695 4.470 -0.000 0.000 0.281 154 S C 0.232 174.827 174.600 -0.008 0.000 1.265 154 S CA 0.129 58.329 58.200 0.000 0.000 1.071 154 S CB 0.541 63.734 63.200 -0.010 0.000 0.894 154 S HN 0.753 nan 8.310 nan 0.000 0.491 155 S N 0.000 115.696 115.700 -0.007 0.000 2.498 155 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 155 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 155 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 155 S HN 0.000 nan 8.310 nan 0.000 0.517