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 1ooj_1_A DATA FIRST_RESID 6 DATA SEQUENCE TEEQIAEFKE AFSLFDKDGD GTITTKELGT VMRSLGQNPT EAELQDMINE DATA SEQUENCE VDADGNGTID FPEFLTMMAR KMKDTDSEEE IREAFRVFDK DGNGFISAAE DATA SEQUENCE LRHVMTNLGE KLTDEEVDEM IREADIDGDG QVNYEEFVTM M 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.700 174.700 0.000 0.000 1.109 6 T CA 0.000 62.100 62.100 0.001 0.000 1.349 6 T CB 0.000 68.882 68.868 0.024 0.000 0.612 7 E N 1.246 121.447 120.200 0.002 0.000 2.274 7 E HA 0.009 4.359 4.350 0.001 0.000 0.194 7 E C 1.711 178.306 176.600 -0.008 0.000 0.996 7 E CA 1.358 57.764 56.400 0.010 0.000 0.840 7 E CB 0.190 29.896 29.700 0.011 0.000 0.772 7 E HN 0.490 nan 8.360 nan 0.000 0.491 8 E N -0.246 119.932 120.200 -0.036 0.000 2.140 8 E HA -0.095 4.256 4.350 0.001 0.000 0.191 8 E C 1.676 178.195 176.600 -0.135 0.000 0.973 8 E CA 0.844 57.208 56.400 -0.061 0.000 0.829 8 E CB -0.102 29.565 29.700 -0.055 0.000 0.781 8 E HN 0.167 nan 8.360 nan 0.000 0.466 9 Q N 0.153 119.837 119.800 -0.195 0.000 2.135 9 Q HA -0.155 4.186 4.340 0.001 0.000 0.204 9 Q C 2.173 177.812 176.000 -0.602 0.000 0.981 9 Q CA 1.120 56.638 55.803 -0.475 0.000 0.856 9 Q CB -0.412 28.106 28.738 -0.367 0.000 0.902 9 Q HN 0.346 nan 8.270 nan 0.000 0.425 10 I N 1.058 121.478 120.570 -0.251 0.000 2.252 10 I HA -0.185 3.985 4.170 0.001 0.000 0.245 10 I C 2.282 178.484 176.117 0.143 0.000 1.102 10 I CA 1.337 62.697 61.300 0.101 0.000 1.385 10 I CB -0.795 37.306 38.000 0.170 0.000 1.064 10 I HN 0.104 nan 8.210 nan 0.000 0.414 11 A N -0.170 122.660 122.820 0.016 0.000 1.930 11 A HA -0.172 4.149 4.320 0.001 0.000 0.217 11 A C 2.220 179.826 177.584 0.036 0.000 1.175 11 A CA 1.444 53.495 52.037 0.022 0.000 0.627 11 A CB -0.562 18.433 19.000 -0.009 0.000 0.815 11 A HN 0.494 nan 8.150 nan 0.000 0.443 12 E N -1.016 119.162 120.200 -0.037 0.000 2.152 12 E HA -0.109 4.242 4.350 0.001 0.000 0.192 12 E C 1.508 178.242 176.600 0.224 0.000 0.983 12 E CA 0.868 57.272 56.400 0.008 0.000 0.818 12 E CB -0.248 29.381 29.700 -0.117 0.000 0.758 12 E HN 0.639 nan 8.360 nan 0.000 0.467 13 F N 1.725 121.845 119.950 0.282 0.000 2.259 13 F HA -0.041 4.487 4.527 0.001 0.000 0.298 13 F C 2.040 178.206 175.800 0.609 0.000 1.088 13 F CA 0.773 59.066 58.000 0.488 0.000 1.358 13 F CB -0.388 38.893 39.000 0.468 0.000 1.040 13 F HN -0.121 nan 8.300 nan 0.000 0.505 14 K N 0.219 120.911 120.400 0.486 0.000 2.097 14 K HA -0.154 4.167 4.320 0.001 0.000 0.205 14 K C 1.872 178.552 176.600 0.132 0.000 1.050 14 K CA 1.465 57.762 56.287 0.018 0.000 0.938 14 K CB -0.238 32.132 32.500 -0.216 0.000 0.718 14 K HN 0.334 nan 8.250 nan 0.000 0.442 15 E N 0.551 120.855 120.200 0.172 0.000 2.107 15 E HA -0.118 4.233 4.350 0.001 0.000 0.191 15 E C 2.067 178.773 176.600 0.177 0.000 0.982 15 E CA 0.777 57.254 56.400 0.130 0.000 0.809 15 E CB -0.028 29.727 29.700 0.092 0.000 0.756 15 E HN 0.293 nan 8.360 nan 0.000 0.459 16 A N 1.223 124.237 122.820 0.323 0.000 1.877 16 A HA -0.191 4.130 4.320 0.001 0.000 0.216 16 A C 1.982 179.758 177.584 0.319 0.000 1.186 16 A CA 1.098 53.365 52.037 0.383 0.000 0.620 16 A CB -0.759 18.637 19.000 0.660 0.000 0.822 16 A HN 0.345 nan 8.150 nan 0.000 0.443 17 F N 0.912 120.890 119.950 0.047 0.000 2.171 17 F HA -0.141 4.387 4.527 0.002 0.000 0.300 17 F C 2.637 178.361 175.800 -0.126 0.000 1.090 17 F CA 1.778 59.532 58.000 -0.410 0.000 1.293 17 F CB -0.309 38.399 39.000 -0.487 0.000 1.013 17 F HN 0.238 nan 8.300 nan 0.000 0.486 18 S N 0.357 116.111 115.700 0.090 0.000 2.399 18 S HA -0.158 4.313 4.470 0.001 0.000 0.231 18 S C 2.053 176.581 174.600 -0.121 0.000 1.022 18 S CA 1.451 59.647 58.200 -0.006 0.000 0.983 18 S CB -0.584 62.638 63.200 0.037 0.000 0.803 18 S HN 0.489 nan 8.310 nan 0.000 0.480 19 L N -0.539 120.599 121.223 -0.141 0.000 2.141 19 L HA -0.015 4.326 4.340 0.001 0.000 0.209 19 L C 2.074 178.718 176.870 -0.378 0.000 1.094 19 L CA 1.123 55.810 54.840 -0.256 0.000 0.763 19 L CB -0.536 41.332 42.059 -0.319 0.000 0.908 19 L HN 0.312 nan 8.230 nan 0.000 0.437 20 F N -0.452 119.330 119.950 -0.280 0.000 2.262 20 F HA -0.047 4.481 4.527 0.001 0.000 0.292 20 F C 1.433 177.013 175.800 -0.367 0.000 1.081 20 F CA 0.347 58.156 58.000 -0.319 0.000 1.355 20 F CB -0.192 38.555 39.000 -0.422 0.000 1.069 20 F HN -0.047 nan 8.300 nan 0.000 0.506 21 D N 1.312 121.498 120.400 -0.357 0.000 2.541 21 D HA -0.022 4.618 4.640 0.001 0.000 0.231 21 D C 1.245 177.457 176.300 -0.147 0.000 1.163 21 D CA 0.196 54.006 54.000 -0.316 0.000 1.077 21 D CB 0.153 40.695 40.800 -0.430 0.000 1.110 21 D HN -0.101 nan 8.370 nan 0.000 0.499 22 K N 1.711 122.050 120.400 -0.102 0.000 2.127 22 K HA -0.198 4.122 4.320 0.001 0.000 0.208 22 K C 0.936 177.508 176.600 -0.048 0.000 1.047 22 K CA 1.621 57.867 56.287 -0.069 0.000 0.927 22 K CB -0.221 32.249 32.500 -0.050 0.000 0.716 22 K HN 0.596 nan 8.250 nan 0.000 0.450 23 D N -2.286 118.092 120.400 -0.036 0.000 2.395 23 D HA 0.193 4.834 4.640 0.001 0.000 0.213 23 D C 0.739 177.035 176.300 -0.007 0.000 1.110 23 D CA 0.344 54.333 54.000 -0.018 0.000 0.835 23 D CB 0.235 41.028 40.800 -0.010 0.000 0.965 23 D HN 0.139 nan 8.370 nan 0.000 0.505 24 G N 2.048 110.844 108.800 -0.007 0.000 2.283 24 G HA2 -0.353 3.607 3.960 0.001 0.000 0.280 24 G HA3 -0.353 3.607 3.960 0.001 0.000 0.280 24 G C 0.814 175.741 174.900 0.046 0.000 1.029 24 G CA 0.714 45.828 45.100 0.022 0.000 0.840 24 G HN 0.603 nan 8.290 nan 0.000 0.505 25 D N -0.578 119.852 120.400 0.050 0.000 2.317 25 D HA 0.229 4.870 4.640 0.001 0.000 0.211 25 D C 1.727 178.086 176.300 0.099 0.000 0.966 25 D CA 0.994 55.029 54.000 0.058 0.000 0.876 25 D CB -0.478 40.349 40.800 0.046 0.000 0.927 25 D HN 1.582 nan 8.370 nan 0.000 0.519 26 G N 0.286 109.190 108.800 0.173 0.000 2.143 26 G HA2 -0.153 3.808 3.960 0.001 0.000 0.175 26 G HA3 -0.153 3.808 3.960 0.001 0.000 0.175 26 G C 0.225 175.354 174.900 0.382 0.000 1.004 26 G CA 0.256 45.525 45.100 0.282 0.000 0.671 26 G HN 0.835 nan 8.290 nan 0.000 0.512 27 T N -1.680 113.048 114.554 0.289 0.000 2.900 27 T HA 0.766 5.116 4.350 0.001 0.000 0.303 27 T C -0.580 174.164 174.700 0.073 0.000 1.142 27 T CA -0.883 61.360 62.100 0.238 0.000 1.007 27 T CB 2.601 71.547 68.868 0.129 0.000 1.156 27 T HN 0.627 nan 8.240 nan 0.000 0.490 28 I N 2.726 123.312 120.570 0.027 0.000 2.406 28 I HA 0.485 4.655 4.170 0.001 0.000 0.290 28 I C 0.692 176.796 176.117 -0.023 0.000 0.999 28 I CA -0.795 60.454 61.300 -0.085 0.000 1.124 28 I CB 2.246 40.129 38.000 -0.195 0.000 1.289 28 I HN 0.993 nan 8.210 nan 0.000 0.441 29 T N -0.403 114.139 114.554 -0.020 0.000 2.948 29 T HA 0.236 4.587 4.350 0.001 0.000 0.285 29 T C 1.213 175.911 174.700 -0.003 0.000 1.019 29 T CA -0.184 61.914 62.100 -0.004 0.000 1.013 29 T CB 1.585 70.453 68.868 0.001 0.000 1.117 29 T HN 0.721 nan 8.240 nan 0.000 0.533 30 T N -0.746 113.809 114.554 0.002 0.000 2.881 30 T HA -0.081 4.269 4.350 0.001 0.000 0.270 30 T C 1.617 176.324 174.700 0.011 0.000 1.068 30 T CA 0.512 62.615 62.100 0.006 0.000 1.131 30 T CB -0.350 68.521 68.868 0.005 0.000 0.871 30 T HN 0.491 nan 8.240 nan 0.000 0.479 31 K N 1.703 122.107 120.400 0.008 0.000 2.025 31 K HA 0.018 4.338 4.320 0.001 0.000 0.207 31 K C 2.367 178.974 176.600 0.011 0.000 1.049 31 K CA 1.486 57.777 56.287 0.008 0.000 0.933 31 K CB -0.528 31.974 32.500 0.003 0.000 0.714 31 K HN 0.608 nan 8.250 nan 0.000 0.438 32 E N 0.813 121.018 120.200 0.008 0.000 2.077 32 E HA -0.162 4.189 4.350 0.001 0.000 0.193 32 E C 1.965 178.596 176.600 0.052 0.000 0.989 32 E CA 0.636 57.043 56.400 0.012 0.000 0.800 32 E CB -0.198 29.497 29.700 -0.008 0.000 0.746 32 E HN 0.016 nan 8.360 nan 0.000 0.452 33 L N 1.056 122.320 121.223 0.070 0.000 2.046 33 L HA -0.070 4.271 4.340 0.001 0.000 0.208 33 L C 2.151 179.079 176.870 0.096 0.000 1.077 33 L CA 2.191 57.108 54.840 0.128 0.000 0.747 33 L CB -0.968 41.128 42.059 0.062 0.000 0.896 33 L HN 0.096 nan 8.230 nan 0.000 0.432 34 G N -1.704 107.127 108.800 0.051 0.000 2.459 34 G HA2 -0.287 3.674 3.960 0.001 0.000 0.217 34 G HA3 -0.287 3.674 3.960 0.001 0.000 0.217 34 G C 1.425 176.343 174.900 0.030 0.000 1.183 34 G CA 1.293 46.415 45.100 0.036 0.000 0.776 34 G HN 0.439 nan 8.290 nan 0.000 0.552 35 T N 0.922 115.487 114.554 0.020 0.000 2.665 35 T HA -0.161 4.190 4.350 0.001 0.000 0.268 35 T C 2.495 177.192 174.700 -0.005 0.000 1.035 35 T CA 1.419 63.520 62.100 0.002 0.000 1.151 35 T CB -0.441 68.421 68.868 -0.010 0.000 0.862 35 T HN 0.057 nan 8.240 nan 0.000 0.438 36 V N 1.687 121.604 119.914 0.005 0.000 2.233 36 V HA -0.203 3.917 4.120 0.001 0.000 0.247 36 V C 2.663 178.761 176.094 0.008 0.000 1.050 36 V CA 1.578 63.861 62.300 -0.029 0.000 1.010 36 V CB -0.588 31.219 31.823 -0.026 0.000 0.637 36 V HN 0.415 nan 8.190 nan 0.000 0.444 37 M N -0.479 119.157 119.600 0.061 0.000 2.106 37 M HA -0.192 4.288 4.480 0.001 0.000 0.259 37 M C 2.285 178.601 176.300 0.027 0.000 1.068 37 M CA 1.808 57.142 55.300 0.057 0.000 1.100 37 M CB -1.346 31.294 32.600 0.066 0.000 1.351 37 M HN 0.307 nan 8.290 nan 0.000 0.404 38 R N -0.054 120.456 120.500 0.017 0.000 2.115 38 R HA -0.080 4.261 4.340 0.001 0.000 0.230 38 R C 2.300 178.599 176.300 -0.002 0.000 1.111 38 R CA 1.668 57.773 56.100 0.007 0.000 0.976 38 R CB -0.458 29.845 30.300 0.005 0.000 0.870 38 R HN 0.532 nan 8.270 nan 0.000 0.445 39 S N 0.350 116.043 115.700 -0.011 0.000 2.474 39 S HA -0.059 4.412 4.470 0.001 0.000 0.235 39 S C 1.430 176.019 174.600 -0.018 0.000 0.997 39 S CA 0.785 58.971 58.200 -0.022 0.000 0.949 39 S CB 0.031 63.207 63.200 -0.041 0.000 0.766 39 S HN 0.092 nan 8.310 nan 0.000 0.517 40 L N 1.366 122.583 121.223 -0.009 0.000 2.653 40 L HA 0.469 4.810 4.340 0.001 0.000 0.231 40 L C 1.754 178.627 176.870 0.005 0.000 1.153 40 L CA 0.573 55.412 54.840 -0.002 0.000 0.933 40 L CB -0.465 41.599 42.059 0.009 0.000 1.175 40 L HN 0.522 nan 8.230 nan 0.000 0.473 41 G N -1.500 107.302 108.800 0.003 0.000 2.179 41 G HA2 -0.247 3.713 3.960 0.001 0.000 0.260 41 G HA3 -0.247 3.713 3.960 0.001 0.000 0.260 41 G C 0.429 175.335 174.900 0.009 0.000 0.977 41 G CA 0.029 45.132 45.100 0.005 0.000 0.641 41 G HN 0.332 nan 8.290 nan 0.000 0.533 42 Q N 0.073 119.882 119.800 0.014 0.000 2.214 42 Q HA 0.511 4.852 4.340 0.001 0.000 0.251 42 Q C -0.074 175.936 176.000 0.017 0.000 0.936 42 Q CA -0.638 55.176 55.803 0.018 0.000 0.894 42 Q CB 1.101 29.855 28.738 0.027 0.000 1.252 42 Q HN 0.456 nan 8.270 nan 0.000 0.448 43 N N 1.799 120.508 118.700 0.016 0.000 2.791 43 N HA 0.233 4.973 4.740 0.001 0.000 0.265 43 N C -2.358 173.161 175.510 0.014 0.000 1.580 43 N CA -1.021 52.037 53.050 0.014 0.000 0.809 43 N CB 0.941 39.434 38.487 0.010 0.000 1.178 43 N HN 0.328 nan 8.380 nan 0.000 0.499 44 P HA 0.114 nan 4.420 nan 0.000 0.275 44 P C 0.165 177.473 177.300 0.013 0.000 1.228 44 P CA -0.093 63.018 63.100 0.017 0.000 0.786 44 P CB 1.119 32.832 31.700 0.022 0.000 0.927 45 T N -1.200 113.361 114.554 0.011 0.000 2.754 45 T HA 0.109 4.460 4.350 0.001 0.000 0.286 45 T C 1.252 175.957 174.700 0.009 0.000 0.997 45 T CA -0.488 61.617 62.100 0.009 0.000 0.982 45 T CB 0.657 69.529 68.868 0.007 0.000 1.027 45 T HN 0.310 nan 8.240 nan 0.000 0.529 46 E N 0.463 120.667 120.200 0.007 0.000 2.110 46 E HA -0.100 4.251 4.350 0.001 0.000 0.193 46 E C 2.425 179.028 176.600 0.006 0.000 0.988 46 E CA 1.454 57.858 56.400 0.007 0.000 0.804 46 E CB -0.925 28.779 29.700 0.005 0.000 0.745 46 E HN 0.804 nan 8.360 nan 0.000 0.458 47 A N 1.330 124.153 122.820 0.005 0.000 1.902 47 A HA -0.218 4.103 4.320 0.001 0.000 0.217 47 A C 2.076 179.662 177.584 0.004 0.000 1.181 47 A CA 1.632 53.671 52.037 0.004 0.000 0.623 47 A CB -0.452 18.549 19.000 0.003 0.000 0.818 47 A HN 0.212 nan 8.150 nan 0.000 0.443 48 E N -0.228 119.975 120.200 0.006 0.000 2.077 48 E HA -0.121 4.230 4.350 0.001 0.000 0.193 48 E C 1.962 178.566 176.600 0.007 0.000 0.989 48 E CA 1.048 57.452 56.400 0.007 0.000 0.800 48 E CB -0.267 29.439 29.700 0.010 0.000 0.746 48 E HN 0.607 nan 8.360 nan 0.000 0.452 49 L N 0.645 121.873 121.223 0.009 0.000 2.083 49 L HA -0.239 4.102 4.340 0.001 0.000 0.209 49 L C 2.649 179.521 176.870 0.003 0.000 1.083 49 L CA 1.046 55.892 54.840 0.009 0.000 0.752 49 L CB -0.229 41.837 42.059 0.012 0.000 0.899 49 L HN 0.153 nan 8.230 nan 0.000 0.433 50 Q N 0.033 119.835 119.800 0.002 0.000 2.167 50 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 50 Q C 1.680 177.678 176.000 -0.003 0.000 0.970 50 Q CA 1.495 57.298 55.803 -0.000 0.000 0.855 50 Q CB -0.021 28.718 28.738 0.001 0.000 0.911 50 Q HN 0.368 nan 8.270 nan 0.000 0.438 51 D N -0.747 119.652 120.400 -0.003 0.000 2.117 51 D HA -0.113 4.527 4.640 0.001 0.000 0.198 51 D C 1.748 178.043 176.300 -0.010 0.000 0.982 51 D CA 1.225 55.221 54.000 -0.005 0.000 0.828 51 D CB -0.112 40.686 40.800 -0.003 0.000 0.967 51 D HN 0.366 nan 8.370 nan 0.000 0.464 52 M N 0.003 119.598 119.600 -0.009 0.000 2.117 52 M HA -0.126 4.355 4.480 0.001 0.000 0.262 52 M C 2.027 178.310 176.300 -0.027 0.000 1.065 52 M CA 0.875 56.164 55.300 -0.018 0.000 1.114 52 M CB -0.003 32.590 32.600 -0.013 0.000 1.361 52 M HN 0.004 nan 8.290 nan 0.000 0.408 53 I N 0.803 121.361 120.570 -0.021 0.000 2.202 53 I HA -0.257 3.913 4.170 0.001 0.000 0.242 53 I C 1.947 178.056 176.117 -0.013 0.000 1.091 53 I CA 1.520 62.809 61.300 -0.019 0.000 1.368 53 I CB -1.500 36.494 38.000 -0.010 0.000 1.058 53 I HN 0.332 nan 8.210 nan 0.000 0.410 54 N N 1.236 119.929 118.700 -0.011 0.000 2.205 54 N HA -0.220 4.521 4.740 0.001 0.000 0.186 54 N C 1.703 177.203 175.510 -0.016 0.000 1.015 54 N CA 1.236 54.279 53.050 -0.010 0.000 0.862 54 N CB -0.363 38.119 38.487 -0.008 0.000 0.986 54 N HN 0.582 nan 8.380 nan 0.000 0.429 55 E N 0.331 120.518 120.200 -0.022 0.000 2.338 55 E HA -0.081 4.270 4.350 0.001 0.000 0.197 55 E C 0.957 177.534 176.600 -0.039 0.000 1.007 55 E CA 0.945 57.327 56.400 -0.030 0.000 0.849 55 E CB 0.095 29.775 29.700 -0.033 0.000 0.774 55 E HN 0.125 nan 8.360 nan 0.000 0.506 56 V N 0.741 120.635 119.914 -0.033 0.000 3.455 56 V HA -0.024 4.096 4.120 0.001 0.000 0.250 56 V C 0.538 176.625 176.094 -0.013 0.000 1.230 56 V CA 0.351 62.631 62.300 -0.033 0.000 1.105 56 V CB 0.379 32.189 31.823 -0.022 0.000 0.850 56 V HN 0.145 nan 8.190 nan 0.000 0.461 57 D N 1.457 121.856 120.400 -0.002 0.000 2.367 57 D HA 0.295 4.935 4.640 0.001 0.000 0.255 57 D C 1.078 177.376 176.300 -0.003 0.000 1.300 57 D CA 0.735 54.739 54.000 0.007 0.000 0.959 57 D CB 1.379 42.185 40.800 0.011 0.000 1.064 57 D HN 0.225 nan 8.370 nan 0.000 0.509 58 A N 4.156 126.972 122.820 -0.006 0.000 1.832 58 A HA -0.176 4.145 4.320 0.001 0.000 0.214 58 A C 1.588 179.167 177.584 -0.007 0.000 1.200 58 A CA 1.506 53.535 52.037 -0.013 0.000 0.610 58 A CB -0.453 18.535 19.000 -0.021 0.000 0.842 58 A HN 0.656 nan 8.150 nan 0.000 0.444 59 D N -1.163 119.235 120.400 -0.002 0.000 2.363 59 D HA 0.269 4.910 4.640 0.001 0.000 0.226 59 D C 1.093 177.394 176.300 0.003 0.000 1.020 59 D CA 0.770 54.770 54.000 0.000 0.000 0.892 59 D CB -0.962 39.840 40.800 0.003 0.000 0.900 59 D HN 0.810 nan 8.370 nan 0.000 0.531 60 G N 1.633 110.434 108.800 0.003 0.000 2.283 60 G HA2 -0.385 3.576 3.960 0.001 0.000 0.280 60 G HA3 -0.385 3.576 3.960 0.001 0.000 0.280 60 G C 0.606 175.510 174.900 0.007 0.000 1.029 60 G CA 0.533 45.635 45.100 0.004 0.000 0.840 60 G HN 0.606 nan 8.290 nan 0.000 0.505 61 N N -0.334 118.373 118.700 0.012 0.000 2.383 61 N HA 0.375 5.116 4.740 0.001 0.000 0.192 61 N C 1.714 177.233 175.510 0.015 0.000 1.141 61 N CA 0.752 53.811 53.050 0.014 0.000 0.851 61 N CB 0.039 38.536 38.487 0.018 0.000 0.976 61 N HN 1.532 nan 8.380 nan 0.000 0.465 62 G N -1.123 107.685 108.800 0.014 0.000 2.241 62 G HA2 -0.279 3.681 3.960 0.001 0.000 0.244 62 G HA3 -0.279 3.681 3.960 0.001 0.000 0.244 62 G C 0.203 175.113 174.900 0.017 0.000 0.998 62 G CA 0.593 45.700 45.100 0.013 0.000 0.621 62 G HN 0.878 nan 8.290 nan 0.000 0.519 63 T N -1.588 112.982 114.554 0.026 0.000 2.864 63 T HA 0.774 5.125 4.350 0.001 0.000 0.289 63 T C -0.361 174.372 174.700 0.056 0.000 1.082 63 T CA -0.829 61.293 62.100 0.036 0.000 1.009 63 T CB 2.501 71.395 68.868 0.044 0.000 1.234 63 T HN 0.563 nan 8.240 nan 0.000 0.526 64 I N 2.440 123.059 120.570 0.082 0.000 2.355 64 I HA 0.341 4.512 4.170 0.001 0.000 0.288 64 I C -0.490 175.781 176.117 0.257 0.000 0.999 64 I CA -0.818 60.567 61.300 0.141 0.000 1.163 64 I CB 1.305 39.392 38.000 0.145 0.000 1.316 64 I HN 0.809 nan 8.210 nan 0.000 0.454 65 D N 4.686 125.211 120.400 0.209 0.000 2.432 65 D HA 0.065 4.706 4.640 0.001 0.000 0.258 65 D C 0.827 177.229 176.300 0.170 0.000 1.146 65 D CA -0.502 53.630 54.000 0.221 0.000 1.015 65 D CB 0.757 41.624 40.800 0.113 0.000 1.107 65 D HN 0.375 nan 8.370 nan 0.000 0.529 66 F N 0.499 120.270 119.950 -0.298 0.000 2.134 66 F HA 0.065 4.593 4.527 0.001 0.000 0.299 66 F C -1.126 174.595 175.800 -0.133 0.000 1.097 66 F CA 0.422 58.086 58.000 -0.559 0.000 1.264 66 F CB -1.334 37.202 39.000 -0.773 0.000 1.001 66 F HN 0.282 nan 8.300 nan 0.000 0.479 67 P HA -0.163 nan 4.420 nan 0.000 0.219 67 P C 1.174 178.337 177.300 -0.228 0.000 1.146 67 P CA 1.969 64.901 63.100 -0.279 0.000 0.808 67 P CB -0.075 31.562 31.700 -0.105 0.000 0.779 68 E N -1.880 118.255 120.200 -0.107 0.000 2.076 68 E HA -0.125 4.226 4.350 0.001 0.000 0.190 68 E C 1.771 178.330 176.600 -0.068 0.000 0.979 68 E CA 0.612 56.975 56.400 -0.062 0.000 0.807 68 E CB -0.600 29.108 29.700 0.014 0.000 0.761 68 E HN 0.213 nan 8.360 nan 0.000 0.454 69 F N 1.892 121.747 119.950 -0.158 0.000 2.102 69 F HA -0.202 4.326 4.527 0.002 0.000 0.298 69 F C 2.131 177.745 175.800 -0.311 0.000 1.105 69 F CA 0.986 58.917 58.000 -0.115 0.000 1.239 69 F CB -0.252 38.859 39.000 0.185 0.000 0.991 69 F HN -0.020 nan 8.300 nan 0.000 0.474 70 L N 0.375 121.303 121.223 -0.491 0.000 1.989 70 L HA -0.217 4.124 4.340 0.001 0.000 0.211 70 L C 2.323 178.887 176.870 -0.509 0.000 1.071 70 L CA 2.681 57.123 54.840 -0.662 0.000 0.749 70 L CB -1.510 40.014 42.059 -0.891 0.000 0.890 70 L HN 0.222 nan 8.230 nan 0.000 0.431 71 T N 0.001 114.336 114.554 -0.366 0.000 2.778 71 T HA -0.241 4.110 4.350 0.001 0.000 0.269 71 T C 1.869 176.402 174.700 -0.279 0.000 1.050 71 T CA 1.811 63.757 62.100 -0.257 0.000 1.137 71 T CB -0.294 68.466 68.868 -0.180 0.000 0.860 71 T HN 0.374 nan 8.240 nan 0.000 0.468 72 M N 0.395 119.787 119.600 -0.348 0.000 2.160 72 M HA 0.024 4.505 4.480 0.001 0.000 0.264 72 M C 1.976 178.007 176.300 -0.448 0.000 1.073 72 M CA 1.590 56.682 55.300 -0.346 0.000 1.142 72 M CB -0.577 31.821 32.600 -0.336 0.000 1.358 72 M HN 0.142 nan 8.290 nan 0.000 0.422 73 M N 0.645 119.810 119.600 -0.727 0.000 2.159 73 M HA -0.109 4.372 4.480 0.001 0.000 0.263 73 M C 2.378 178.289 176.300 -0.647 0.000 1.063 73 M CA 1.717 56.497 55.300 -0.866 0.000 1.110 73 M CB -1.843 29.826 32.600 -1.553 0.000 1.374 73 M HN 0.426 nan 8.290 nan 0.000 0.411 74 A N 0.177 122.677 122.820 -0.533 0.000 1.845 74 A HA -0.203 4.118 4.320 0.001 0.000 0.215 74 A C 2.363 179.871 177.584 -0.126 0.000 1.195 74 A CA 1.983 53.896 52.037 -0.207 0.000 0.616 74 A CB -0.793 18.129 19.000 -0.130 0.000 0.832 74 A HN 0.480 nan 8.150 nan 0.000 0.443 75 R N 0.097 120.506 120.500 -0.152 0.000 2.091 75 R HA -0.218 4.123 4.340 0.001 0.000 0.238 75 R C 2.287 178.536 176.300 -0.086 0.000 1.136 75 R CA 2.134 58.173 56.100 -0.101 0.000 0.959 75 R CB -0.316 29.920 30.300 -0.107 0.000 0.856 75 R HN 0.574 nan 8.270 nan 0.000 0.437 76 K N 0.300 120.624 120.400 -0.126 0.000 2.063 76 K HA -0.208 4.112 4.320 0.001 0.000 0.208 76 K C 2.169 178.746 176.600 -0.037 0.000 1.048 76 K CA 1.927 58.159 56.287 -0.092 0.000 0.928 76 K CB -0.186 32.231 32.500 -0.138 0.000 0.713 76 K HN 0.258 nan 8.250 nan 0.000 0.442 77 M N 0.768 120.356 119.600 -0.019 0.000 2.132 77 M HA -0.169 4.312 4.480 0.001 0.000 0.263 77 M C 1.767 178.092 176.300 0.042 0.000 1.065 77 M CA 1.642 56.973 55.300 0.053 0.000 1.122 77 M CB 0.046 32.734 32.600 0.148 0.000 1.365 77 M HN 0.065 nan 8.290 nan 0.000 0.411 78 K N 0.303 120.718 120.400 0.024 0.000 2.009 78 K HA -0.201 4.120 4.320 0.001 0.000 0.210 78 K C 1.391 178.004 176.600 0.021 0.000 1.049 78 K CA 2.219 58.519 56.287 0.022 0.000 0.929 78 K CB -0.374 32.131 32.500 0.009 0.000 0.714 78 K HN 0.418 nan 8.250 nan 0.000 0.440 79 D N -0.255 120.150 120.400 0.009 0.000 2.178 79 D HA -0.107 4.534 4.640 0.001 0.000 0.201 79 D C 1.740 178.056 176.300 0.027 0.000 0.980 79 D CA 1.227 55.236 54.000 0.014 0.000 0.842 79 D CB -0.096 40.705 40.800 0.001 0.000 0.948 79 D HN 0.126 nan 8.370 nan 0.000 0.472 80 T N 0.448 115.018 114.554 0.026 0.000 2.746 80 T HA -0.130 4.221 4.350 0.001 0.000 0.267 80 T C 1.214 175.938 174.700 0.041 0.000 1.039 80 T CA 1.204 63.324 62.100 0.034 0.000 1.142 80 T CB -0.222 68.668 68.868 0.037 0.000 0.866 80 T HN 0.127 nan 8.240 nan 0.000 0.444 81 D N 0.928 121.354 120.400 0.042 0.000 2.097 81 D HA -0.008 4.633 4.640 0.001 0.000 0.197 81 D C 2.519 178.850 176.300 0.051 0.000 0.984 81 D CA 0.894 54.920 54.000 0.044 0.000 0.826 81 D CB -0.468 40.358 40.800 0.043 0.000 0.973 81 D HN 0.239 nan 8.370 nan 0.000 0.460 82 S N 0.791 116.521 115.700 0.050 0.000 2.359 82 S HA -0.224 4.247 4.470 0.001 0.000 0.223 82 S C 1.867 176.517 174.600 0.084 0.000 1.039 82 S CA 1.473 59.709 58.200 0.061 0.000 1.042 82 S CB -0.258 62.971 63.200 0.048 0.000 0.915 82 S HN 0.223 nan 8.310 nan 0.000 0.439 83 E N 1.380 121.628 120.200 0.080 0.000 2.070 83 E HA -0.223 4.128 4.350 0.001 0.000 0.197 83 E C 1.941 178.605 176.600 0.107 0.000 1.004 83 E CA 1.652 58.117 56.400 0.108 0.000 0.805 83 E CB -0.306 29.444 29.700 0.082 0.000 0.744 83 E HN 0.415 nan 8.360 nan 0.000 0.451 84 E N 0.450 120.691 120.200 0.068 0.000 2.150 84 E HA -0.165 4.186 4.350 0.001 0.000 0.193 84 E C 1.712 178.356 176.600 0.074 0.000 0.985 84 E CA 1.497 57.927 56.400 0.049 0.000 0.814 84 E CB -0.080 29.640 29.700 0.033 0.000 0.752 84 E HN 0.433 nan 8.360 nan 0.000 0.466 85 E N -0.149 120.107 120.200 0.093 0.000 2.107 85 E HA -0.117 4.234 4.350 0.001 0.000 0.191 85 E C 2.202 178.911 176.600 0.181 0.000 0.982 85 E CA 1.064 57.531 56.400 0.112 0.000 0.809 85 E CB -0.123 29.635 29.700 0.096 0.000 0.756 85 E HN 0.397 nan 8.360 nan 0.000 0.459 86 I N 0.968 121.674 120.570 0.226 0.000 2.286 86 I HA -0.252 3.919 4.170 0.001 0.000 0.248 86 I C 2.450 178.847 176.117 0.467 0.000 1.115 86 I CA 1.084 62.610 61.300 0.377 0.000 1.392 86 I CB -0.232 37.990 38.000 0.370 0.000 1.065 86 I HN 0.010 nan 8.210 nan 0.000 0.418 87 R N 0.665 121.333 120.500 0.279 0.000 2.115 87 R HA -0.115 4.226 4.340 0.001 0.000 0.226 87 R C 2.058 178.431 176.300 0.123 0.000 1.100 87 R CA 1.044 57.205 56.100 0.102 0.000 0.980 87 R CB -0.199 30.016 30.300 -0.143 0.000 0.875 87 R HN 0.489 nan 8.270 nan 0.000 0.445 88 E N 0.732 121.004 120.200 0.120 0.000 2.072 88 E HA -0.123 4.228 4.350 0.001 0.000 0.190 88 E C 2.082 178.740 176.600 0.097 0.000 0.982 88 E CA 1.012 57.460 56.400 0.080 0.000 0.803 88 E CB -0.063 29.674 29.700 0.061 0.000 0.755 88 E HN 0.319 nan 8.360 nan 0.000 0.453 89 A N 1.355 124.293 122.820 0.197 0.000 1.877 89 A HA -0.200 4.121 4.320 0.001 0.000 0.216 89 A C 2.013 179.741 177.584 0.240 0.000 1.186 89 A CA 1.193 53.388 52.037 0.264 0.000 0.620 89 A CB -0.851 18.449 19.000 0.501 0.000 0.822 89 A HN 0.324 nan 8.150 nan 0.000 0.443 90 F N 0.666 120.599 119.950 -0.029 0.000 2.091 90 F HA -0.222 4.305 4.527 0.001 0.000 0.299 90 F C 2.449 178.149 175.800 -0.167 0.000 1.103 90 F CA 2.138 59.857 58.000 -0.469 0.000 1.228 90 F CB -0.225 38.473 39.000 -0.502 0.000 0.984 90 F HN 0.108 nan 8.300 nan 0.000 0.477 91 R N -0.226 120.287 120.500 0.020 0.000 2.105 91 R HA -0.155 4.185 4.340 0.001 0.000 0.239 91 R C 2.135 178.343 176.300 -0.153 0.000 1.135 91 R CA 1.617 57.683 56.100 -0.057 0.000 0.967 91 R CB -0.757 29.548 30.300 0.009 0.000 0.861 91 R HN 0.281 nan 8.270 nan 0.000 0.442 92 V N 0.271 120.078 119.914 -0.178 0.000 2.343 92 V HA -0.227 3.894 4.120 0.001 0.000 0.247 92 V C 1.852 177.737 176.094 -0.348 0.000 1.051 92 V CA 1.724 63.858 62.300 -0.278 0.000 1.036 92 V CB -0.471 31.121 31.823 -0.385 0.000 0.654 92 V HN 0.159 nan 8.190 nan 0.000 0.451 93 F N -0.017 119.809 119.950 -0.207 0.000 2.259 93 F HA 0.012 4.539 4.527 0.000 0.000 0.298 93 F C 1.510 177.140 175.800 -0.284 0.000 1.088 93 F CA 0.969 58.840 58.000 -0.215 0.000 1.358 93 F CB -0.265 38.594 39.000 -0.234 0.000 1.040 93 F HN 0.140 nan 8.300 nan 0.000 0.505 94 D N 0.899 121.118 120.400 -0.301 0.000 2.767 94 D HA -0.006 4.635 4.640 0.001 0.000 0.231 94 D C 1.560 177.787 176.300 -0.122 0.000 1.105 94 D CA 0.096 53.916 54.000 -0.299 0.000 1.024 94 D CB -0.024 40.475 40.800 -0.501 0.000 1.123 94 D HN -0.074 nan 8.370 nan 0.000 0.470 95 K N 1.593 121.960 120.400 -0.055 0.000 2.023 95 K HA -0.282 4.039 4.320 0.001 0.000 0.227 95 K C 0.994 177.579 176.600 -0.026 0.000 1.054 95 K CA 2.507 58.782 56.287 -0.021 0.000 0.977 95 K CB -0.441 32.065 32.500 0.011 0.000 0.733 95 K HN 0.403 nan 8.250 nan 0.000 0.451 96 D N -1.413 118.977 120.400 -0.017 0.000 2.352 96 D HA 0.091 4.731 4.640 0.001 0.000 0.232 96 D C 0.870 177.173 176.300 0.005 0.000 1.055 96 D CA 0.742 54.738 54.000 -0.006 0.000 0.891 96 D CB -0.409 40.394 40.800 0.004 0.000 0.897 96 D HN 0.497 nan 8.370 nan 0.000 0.529 97 G N 1.667 110.462 108.800 -0.008 0.000 2.361 97 G HA2 -0.407 3.554 3.960 0.001 0.000 0.294 97 G HA3 -0.407 3.554 3.960 0.001 0.000 0.294 97 G C 0.802 175.721 174.900 0.031 0.000 1.004 97 G CA 0.694 45.795 45.100 0.002 0.000 0.870 97 G HN 0.629 nan 8.290 nan 0.000 0.510 98 N N -0.314 118.423 118.700 0.063 0.000 2.398 98 N HA 0.336 5.076 4.740 0.001 0.000 0.188 98 N C 1.621 177.165 175.510 0.057 0.000 1.122 98 N CA 0.789 53.897 53.050 0.097 0.000 0.866 98 N CB -0.087 38.499 38.487 0.165 0.000 0.970 98 N HN 1.519 nan 8.380 nan 0.000 0.462 99 G N -1.243 107.577 108.800 0.033 0.000 2.176 99 G HA2 -0.192 3.769 3.960 0.001 0.000 0.232 99 G HA3 -0.192 3.769 3.960 0.001 0.000 0.232 99 G C -0.539 174.239 174.900 -0.203 0.000 0.986 99 G CA -0.058 44.990 45.100 -0.087 0.000 0.643 99 G HN 0.283 nan 8.290 nan 0.000 0.522 100 F N 0.271 120.363 119.950 0.236 0.000 2.556 100 F HA 0.671 5.199 4.527 0.001 0.000 0.314 100 F C 0.402 176.240 175.800 0.062 0.000 1.106 100 F CA -1.236 56.887 58.000 0.205 0.000 0.911 100 F CB 1.598 40.669 39.000 0.119 0.000 1.190 100 F HN -0.053 nan 8.300 nan 0.000 0.448 101 I N 2.899 123.599 120.570 0.216 0.000 2.325 101 I HA 0.301 4.472 4.170 0.001 0.000 0.291 101 I C 0.159 176.339 176.117 0.105 0.000 1.019 101 I CA -0.302 61.020 61.300 0.036 0.000 1.302 101 I CB 1.071 39.035 38.000 -0.060 0.000 1.401 101 I HN 0.648 nan 8.210 nan 0.000 0.485 102 S N 4.668 120.414 115.700 0.077 0.000 2.687 102 S HA 0.571 5.042 4.470 0.001 0.000 0.283 102 S C 1.055 175.686 174.600 0.052 0.000 1.170 102 S CA -0.273 57.965 58.200 0.062 0.000 1.008 102 S CB 1.938 65.166 63.200 0.046 0.000 1.026 102 S HN 0.683 nan 8.310 nan 0.000 0.541 103 A N 1.618 124.463 122.820 0.041 0.000 1.908 103 A HA 0.089 4.410 4.320 0.001 0.000 0.218 103 A C 2.364 179.978 177.584 0.050 0.000 1.181 103 A CA 2.015 54.076 52.037 0.039 0.000 0.627 103 A CB -1.718 17.299 19.000 0.027 0.000 0.818 103 A HN 1.384 nan 8.150 nan 0.000 0.445 104 A N -0.408 122.439 122.820 0.045 0.000 1.877 104 A HA -0.192 4.129 4.320 0.001 0.000 0.216 104 A C 1.959 179.595 177.584 0.086 0.000 1.186 104 A CA 1.738 53.807 52.037 0.052 0.000 0.620 104 A CB -0.546 18.470 19.000 0.026 0.000 0.822 104 A HN 0.645 nan 8.150 nan 0.000 0.443 105 E N -0.877 119.370 120.200 0.078 0.000 2.072 105 E HA -0.167 4.184 4.350 0.001 0.000 0.191 105 E C 1.971 178.673 176.600 0.170 0.000 0.985 105 E CA 1.157 57.624 56.400 0.112 0.000 0.801 105 E CB -0.244 29.498 29.700 0.070 0.000 0.750 105 E HN 0.498 nan 8.360 nan 0.000 0.452 106 L N 1.365 122.671 121.223 0.138 0.000 2.046 106 L HA -0.177 4.163 4.340 0.001 0.000 0.208 106 L C 2.275 179.238 176.870 0.155 0.000 1.077 106 L CA 1.697 56.634 54.840 0.161 0.000 0.747 106 L CB -0.321 41.776 42.059 0.063 0.000 0.896 106 L HN -0.042 nan 8.230 nan 0.000 0.432 107 R N -0.874 119.696 120.500 0.118 0.000 2.070 107 R HA -0.245 4.095 4.340 0.001 0.000 0.232 107 R C 2.402 178.768 176.300 0.109 0.000 1.138 107 R CA 2.095 58.254 56.100 0.098 0.000 0.936 107 R CB -0.922 29.427 30.300 0.082 0.000 0.839 107 R HN 0.643 nan 8.270 nan 0.000 0.429 108 H N 0.163 119.262 119.070 0.049 0.000 2.265 108 H HA -0.096 4.461 4.556 0.002 0.000 0.295 108 H C 2.052 177.402 175.328 0.038 0.000 1.084 108 H CA 2.754 58.823 56.048 0.035 0.000 1.261 108 H CB -0.324 29.452 29.762 0.023 0.000 1.360 108 H HN -0.006 nan 8.280 nan 0.000 0.487 109 V N 0.536 120.463 119.914 0.021 0.000 2.332 109 V HA -0.315 3.806 4.120 0.001 0.000 0.248 109 V C 2.636 178.704 176.094 -0.043 0.000 1.055 109 V CA 1.923 64.188 62.300 -0.058 0.000 1.038 109 V CB -0.580 31.267 31.823 0.040 0.000 0.651 109 V HN 0.479 nan 8.190 nan 0.000 0.450 110 M N -0.352 119.304 119.600 0.093 0.000 2.080 110 M HA -0.188 4.293 4.480 0.001 0.000 0.260 110 M C 2.442 178.749 176.300 0.012 0.000 1.068 110 M CA 2.424 57.789 55.300 0.109 0.000 1.109 110 M CB -1.609 31.072 32.600 0.134 0.000 1.342 110 M HN 0.485 nan 8.290 nan 0.000 0.405 111 T N 0.210 114.745 114.554 -0.032 0.000 2.746 111 T HA -0.129 4.222 4.350 0.001 0.000 0.267 111 T C 1.341 175.986 174.700 -0.091 0.000 1.039 111 T CA 1.701 63.770 62.100 -0.052 0.000 1.142 111 T CB -0.237 68.600 68.868 -0.051 0.000 0.866 111 T HN 0.387 nan 8.240 nan 0.000 0.444 112 N N 0.267 118.862 118.700 -0.176 0.000 2.609 112 N HA 0.136 4.877 4.740 0.001 0.000 0.190 112 N C 0.848 176.292 175.510 -0.110 0.000 1.157 112 N CA 0.400 53.346 53.050 -0.174 0.000 0.918 112 N CB -0.004 38.311 38.487 -0.286 0.000 0.978 112 N HN 0.415 nan 8.380 nan 0.000 0.448 113 L N -2.095 119.083 121.223 -0.076 0.000 3.016 113 L HA 0.358 4.698 4.340 0.001 0.000 0.267 113 L C 1.069 177.930 176.870 -0.016 0.000 1.182 113 L CA -0.141 54.671 54.840 -0.046 0.000 0.997 113 L CB 0.484 42.520 42.059 -0.038 0.000 1.354 113 L HN 0.136 nan 8.230 nan 0.000 0.569 114 G N 0.922 109.711 108.800 -0.019 0.000 2.175 114 G HA2 -0.282 3.679 3.960 0.001 0.000 0.244 114 G HA3 -0.282 3.679 3.960 0.001 0.000 0.244 114 G C 0.040 174.945 174.900 0.007 0.000 0.982 114 G CA 0.107 45.204 45.100 -0.006 0.000 0.641 114 G HN 0.324 nan 8.290 nan 0.000 0.527 115 E N 1.086 121.296 120.200 0.016 0.000 2.101 115 E HA 0.555 4.906 4.350 0.001 0.000 0.260 115 E C 0.108 176.722 176.600 0.024 0.000 0.897 115 E CA -0.556 55.861 56.400 0.029 0.000 0.744 115 E CB 0.242 29.975 29.700 0.055 0.000 1.140 115 E HN 0.311 nan 8.360 nan 0.000 0.419 116 K N 4.257 124.667 120.400 0.016 0.000 2.276 116 K HA 0.431 4.752 4.320 0.001 0.000 0.285 116 K C -0.562 176.049 176.600 0.019 0.000 1.062 116 K CA -0.310 55.986 56.287 0.015 0.000 0.918 116 K CB 0.715 33.221 32.500 0.010 0.000 1.055 116 K HN 0.449 nan 8.250 nan 0.000 0.477 117 L N 1.361 122.598 121.223 0.023 0.000 2.350 117 L HA 0.451 4.792 4.340 0.001 0.000 0.260 117 L C 0.414 177.297 176.870 0.022 0.000 1.015 117 L CA -1.024 53.829 54.840 0.022 0.000 0.821 117 L CB 2.129 44.204 42.059 0.026 0.000 1.370 117 L HN 0.638 nan 8.230 nan 0.000 0.416 118 T N -4.484 110.081 114.554 0.018 0.000 2.881 118 T HA 0.214 4.564 4.350 0.001 0.000 0.278 118 T C 0.480 175.191 174.700 0.020 0.000 0.982 118 T CA -0.682 61.429 62.100 0.018 0.000 0.989 118 T CB 1.184 70.060 68.868 0.013 0.000 1.058 118 T HN 0.500 nan 8.240 nan 0.000 0.529 119 D N 0.044 120.455 120.400 0.019 0.000 2.149 119 D HA -0.098 4.543 4.640 0.001 0.000 0.198 119 D C 1.857 178.166 176.300 0.014 0.000 0.990 119 D CA 1.346 55.357 54.000 0.019 0.000 0.839 119 D CB -0.161 40.649 40.800 0.016 0.000 0.948 119 D HN 0.794 nan 8.370 nan 0.000 0.460 120 E N 1.084 121.290 120.200 0.011 0.000 2.051 120 E HA -0.158 4.193 4.350 0.001 0.000 0.192 120 E C 1.842 178.447 176.600 0.008 0.000 0.991 120 E CA 1.173 57.578 56.400 0.008 0.000 0.799 120 E CB 0.028 29.732 29.700 0.007 0.000 0.748 120 E HN 0.310 nan 8.360 nan 0.000 0.449 121 E N -0.325 119.880 120.200 0.009 0.000 2.051 121 E HA -0.173 4.178 4.350 0.001 0.000 0.192 121 E C 2.237 178.841 176.600 0.007 0.000 0.991 121 E CA 1.671 58.075 56.400 0.007 0.000 0.799 121 E CB -0.196 29.509 29.700 0.008 0.000 0.748 121 E HN 0.387 nan 8.360 nan 0.000 0.449 122 V N -0.235 119.687 119.914 0.013 0.000 2.626 122 V HA -0.184 3.936 4.120 0.001 0.000 0.252 122 V C 1.498 177.599 176.094 0.012 0.000 1.067 122 V CA 1.808 64.116 62.300 0.014 0.000 1.081 122 V CB -0.347 31.491 31.823 0.026 0.000 0.686 122 V HN -0.020 nan 8.190 nan 0.000 0.468 123 D N 0.967 121.374 120.400 0.012 0.000 2.117 123 D HA -0.136 4.505 4.640 0.001 0.000 0.197 123 D C 2.286 178.591 176.300 0.007 0.000 0.987 123 D CA 1.908 55.914 54.000 0.010 0.000 0.829 123 D CB -0.196 40.609 40.800 0.008 0.000 0.961 123 D HN 0.669 nan 8.370 nan 0.000 0.460 124 E N -0.170 120.033 120.200 0.004 0.000 2.110 124 E HA -0.110 4.241 4.350 0.001 0.000 0.193 124 E C 2.205 178.804 176.600 -0.002 0.000 0.988 124 E CA 0.707 57.107 56.400 0.000 0.000 0.804 124 E CB -0.056 29.643 29.700 -0.001 0.000 0.745 124 E HN 0.323 nan 8.360 nan 0.000 0.458 125 M N 0.229 119.827 119.600 -0.004 0.000 2.156 125 M HA -0.124 4.357 4.480 0.001 0.000 0.264 125 M C 2.181 178.479 176.300 -0.003 0.000 1.067 125 M CA 0.932 56.224 55.300 -0.012 0.000 1.131 125 M CB -0.140 32.447 32.600 -0.022 0.000 1.368 125 M HN 0.102 nan 8.290 nan 0.000 0.416 126 I N 0.514 121.090 120.570 0.009 0.000 2.179 126 I HA -0.257 3.913 4.170 0.001 0.000 0.242 126 I C 2.497 178.629 176.117 0.025 0.000 1.088 126 I CA 1.684 62.999 61.300 0.026 0.000 1.357 126 I CB -1.197 36.821 38.000 0.029 0.000 1.051 126 I HN 0.346 nan 8.210 nan 0.000 0.409 127 R N 0.439 120.947 120.500 0.014 0.000 2.083 127 R HA -0.222 4.118 4.340 0.001 0.000 0.237 127 R C 2.133 178.438 176.300 0.008 0.000 1.137 127 R CA 1.618 57.725 56.100 0.011 0.000 0.951 127 R CB -0.468 29.835 30.300 0.005 0.000 0.851 127 R HN 0.476 nan 8.270 nan 0.000 0.434 128 E N 0.339 120.540 120.200 0.001 0.000 2.267 128 E HA -0.168 4.183 4.350 0.001 0.000 0.197 128 E C 1.255 177.852 176.600 -0.005 0.000 0.998 128 E CA 1.252 57.649 56.400 -0.006 0.000 0.830 128 E CB 0.099 29.790 29.700 -0.014 0.000 0.751 128 E HN 0.381 nan 8.360 nan 0.000 0.491 129 A N 0.403 123.227 122.820 0.007 0.000 2.288 129 A HA 0.036 4.357 4.320 0.001 0.000 0.216 129 A C 0.875 178.483 177.584 0.040 0.000 1.199 129 A CA 0.072 52.119 52.037 0.016 0.000 0.891 129 A CB 0.309 19.324 19.000 0.026 0.000 0.923 129 A HN 0.167 nan 8.150 nan 0.000 0.500 130 D N 0.981 121.405 120.400 0.041 0.000 2.767 130 D HA 0.171 4.812 4.640 0.001 0.000 0.231 130 D C 1.088 177.411 176.300 0.037 0.000 1.105 130 D CA -0.127 53.903 54.000 0.050 0.000 1.024 130 D CB -0.751 40.074 40.800 0.042 0.000 1.123 130 D HN 0.452 nan 8.370 nan 0.000 0.470 131 I N 0.597 121.189 120.570 0.036 0.000 2.113 131 I HA -0.324 3.847 4.170 0.001 0.000 0.242 131 I C 1.834 177.967 176.117 0.027 0.000 1.064 131 I CA 1.552 62.866 61.300 0.025 0.000 1.320 131 I CB -0.214 37.798 38.000 0.020 0.000 1.028 131 I HN 0.304 nan 8.210 nan 0.000 0.406 132 D N 0.940 121.365 120.400 0.042 0.000 2.349 132 D HA 0.013 4.653 4.640 0.001 0.000 0.224 132 D C 1.489 177.806 176.300 0.028 0.000 1.029 132 D CA 0.672 54.696 54.000 0.039 0.000 0.879 132 D CB -0.431 40.405 40.800 0.060 0.000 0.906 132 D HN 0.415 nan 8.370 nan 0.000 0.528 133 G N 1.802 110.616 108.800 0.024 0.000 2.258 133 G HA2 -0.350 3.611 3.960 0.001 0.000 0.274 133 G HA3 -0.350 3.611 3.960 0.001 0.000 0.274 133 G C 0.636 175.535 174.900 -0.002 0.000 1.021 133 G CA 0.743 45.850 45.100 0.011 0.000 0.798 133 G HN 0.591 nan 8.290 nan 0.000 0.507 134 D N -0.973 119.423 120.400 -0.008 0.000 2.349 134 D HA 0.324 4.965 4.640 0.001 0.000 0.215 134 D C 1.817 178.076 176.300 -0.067 0.000 1.016 134 D CA 0.842 54.811 54.000 -0.052 0.000 0.870 134 D CB -0.479 40.261 40.800 -0.100 0.000 0.917 134 D HN 1.517 nan 8.370 nan 0.000 0.524 135 G N -0.511 108.272 108.800 -0.029 0.000 2.179 135 G HA2 -0.209 3.752 3.960 0.001 0.000 0.220 135 G HA3 -0.209 3.752 3.960 0.001 0.000 0.220 135 G C 0.018 174.916 174.900 -0.005 0.000 0.990 135 G CA 0.077 45.163 45.100 -0.023 0.000 0.646 135 G HN 0.511 nan 8.290 nan 0.000 0.517 136 Q N -0.917 118.893 119.800 0.017 0.000 2.501 136 Q HA 0.644 4.985 4.340 0.001 0.000 0.288 136 Q C -1.038 175.080 176.000 0.196 0.000 1.051 136 Q CA -1.056 54.802 55.803 0.092 0.000 0.788 136 Q CB 2.829 31.618 28.738 0.084 0.000 1.469 136 Q HN 0.194 nan 8.270 nan 0.000 0.416 137 V N 2.282 122.348 119.914 0.253 0.000 2.364 137 V HA 0.191 4.312 4.120 0.001 0.000 0.272 137 V C 0.142 176.516 176.094 0.467 0.000 1.036 137 V CA -0.435 62.053 62.300 0.313 0.000 0.880 137 V CB 0.398 32.396 31.823 0.292 0.000 0.991 137 V HN 0.768 nan 8.190 nan 0.000 0.460 138 N N 3.185 122.129 118.700 0.407 0.000 2.405 138 N HA 0.149 4.889 4.740 0.001 0.000 0.269 138 N C 1.013 176.582 175.510 0.098 0.000 1.249 138 N CA -0.671 52.541 53.050 0.270 0.000 0.974 138 N CB 0.887 39.454 38.487 0.133 0.000 1.204 138 N HN 0.441 nan 8.380 nan 0.000 0.565 139 Y N 0.387 120.395 120.300 -0.487 0.000 2.128 139 Y HA -0.185 4.366 4.550 0.001 0.000 0.284 139 Y C 1.868 177.650 175.900 -0.198 0.000 1.154 139 Y CA 1.908 59.541 58.100 -0.778 0.000 1.149 139 Y CB -0.382 37.562 38.460 -0.861 0.000 0.976 139 Y HN 0.647 nan 8.280 nan 0.000 0.505 140 E N 0.444 120.466 120.200 -0.297 0.000 2.085 140 E HA -0.199 4.152 4.350 0.001 0.000 0.194 140 E C 2.099 178.595 176.600 -0.173 0.000 0.994 140 E CA 1.943 58.185 56.400 -0.264 0.000 0.801 140 E CB -0.313 29.331 29.700 -0.093 0.000 0.743 140 E HN 0.638 nan 8.360 nan 0.000 0.453 141 E N -0.507 119.667 120.200 -0.043 0.000 2.106 141 E HA -0.138 4.213 4.350 0.001 0.000 0.192 141 E C 1.786 178.407 176.600 0.036 0.000 0.984 141 E CA 0.583 56.993 56.400 0.017 0.000 0.806 141 E CB -0.208 29.547 29.700 0.091 0.000 0.750 141 E HN 0.232 nan 8.360 nan 0.000 0.458 142 F N 1.010 120.907 119.950 -0.089 0.000 2.075 142 F HA -0.262 4.266 4.527 0.001 0.000 0.297 142 F C 2.143 177.863 175.800 -0.133 0.000 1.113 142 F CA 1.177 59.158 58.000 -0.031 0.000 1.218 142 F CB -0.104 38.984 39.000 0.147 0.000 0.984 142 F HN -0.190 nan 8.300 nan 0.000 0.472 143 V N -0.122 119.673 119.914 -0.199 0.000 2.287 143 V HA -0.350 3.771 4.120 0.001 0.000 0.248 143 V C 2.276 178.249 176.094 -0.203 0.000 1.053 143 V CA 2.473 64.612 62.300 -0.267 0.000 1.027 143 V CB -1.185 30.405 31.823 -0.388 0.000 0.646 143 V HN 0.439 nan 8.190 nan 0.000 0.447 144 T N -0.425 114.031 114.554 -0.162 0.000 2.803 144 T HA -0.240 4.110 4.350 0.001 0.000 0.269 144 T C 1.778 176.405 174.700 -0.122 0.000 1.052 144 T CA 2.109 64.140 62.100 -0.115 0.000 1.136 144 T CB -0.269 68.550 68.868 -0.080 0.000 0.864 144 T HN 0.347 nan 8.240 nan 0.000 0.467 145 M N -0.524 118.983 119.600 -0.156 0.000 2.394 145 M HA 0.359 4.840 4.480 0.001 0.000 0.266 145 M C 0.498 176.653 176.300 -0.241 0.000 1.098 145 M CA 1.079 56.276 55.300 -0.171 0.000 1.149 145 M CB -0.010 32.493 32.600 -0.161 0.000 1.369 145 M HN 0.102 nan 8.290 nan 0.000 0.450 146 M N 0.000 119.404 119.600 -0.327 0.000 2.572 146 M HA 0.000 4.481 4.480 0.001 0.000 0.227 146 M CA 0.000 55.115 55.300 -0.308 0.000 0.988 146 M CB 0.000 32.303 32.600 -0.495 0.000 1.302 146 M HN 0.000 nan 8.290 nan 0.000 0.411