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 1f45_1_B DATA FIRST_RESID 20 DATA SEQUENCE QNLLRAVSNM LQKARQTLEF YPcXXXXXXX XXXXXXXXST VEAcLPLELT DATA SEQUENCE KNESCXXXXT SFITNGSXXX XXXXXSFMMA LcLSSIYEDL KMYQVEFKTM DATA SEQUENCE NAKLLMDPKR QIFLDQNMLA VIDELMQALX XXXXXXXXXX XXXXXXXYKT DATA SEQUENCE KIKLcILLHA FRIRAVTIDR VMSYLNAS 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 20 Q HA 0.000 nan 4.340 nan 0.000 0.214 20 Q C 0.000 176.001 176.000 0.002 0.000 1.003 20 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 20 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 21 N N 1.180 119.882 118.700 0.003 0.000 2.457 21 N HA -0.065 4.675 4.740 -0.000 0.000 0.180 21 N C 1.645 177.156 175.510 0.002 0.000 1.050 21 N CA 0.544 53.595 53.050 0.002 0.000 0.906 21 N CB 0.439 38.928 38.487 0.002 0.000 0.968 21 N HN 0.175 nan 8.380 nan 0.000 0.445 22 L N 1.016 122.242 121.223 0.006 0.000 2.084 22 L HA 0.051 4.391 4.340 -0.000 0.000 0.202 22 L C 2.317 179.190 176.870 0.005 0.000 1.074 22 L CA 0.861 55.706 54.840 0.008 0.000 0.757 22 L CB -0.632 41.436 42.059 0.015 0.000 0.918 22 L HN 0.053 nan 8.230 nan 0.000 0.444 23 L N -0.123 121.103 121.223 0.005 0.000 2.089 23 L HA -0.299 4.041 4.340 -0.000 0.000 0.213 23 L C 2.795 179.661 176.870 -0.005 0.000 1.079 23 L CA 2.045 56.885 54.840 0.001 0.000 0.758 23 L CB -0.775 41.285 42.059 0.003 0.000 0.891 23 L HN 0.438 nan 8.230 nan 0.000 0.433 24 R N -0.246 120.251 120.500 -0.006 0.000 2.090 24 R HA -0.094 4.245 4.340 -0.000 0.000 0.228 24 R C 2.371 178.663 176.300 -0.013 0.000 1.110 24 R CA 1.156 57.250 56.100 -0.010 0.000 0.973 24 R CB -0.065 30.229 30.300 -0.009 0.000 0.869 24 R HN 0.310 nan 8.270 nan 0.000 0.440 25 A N 0.330 123.144 122.820 -0.009 0.000 1.902 25 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 25 A C 2.220 179.794 177.584 -0.015 0.000 1.181 25 A CA 1.576 53.607 52.037 -0.010 0.000 0.623 25 A CB -0.606 18.392 19.000 -0.004 0.000 0.818 25 A HN 0.215 nan 8.150 nan 0.000 0.443 26 V N -0.422 119.484 119.914 -0.014 0.000 2.295 26 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 26 V C 2.809 178.879 176.094 -0.040 0.000 1.049 26 V CA 2.363 64.649 62.300 -0.024 0.000 1.024 26 V CB -0.745 31.066 31.823 -0.019 0.000 0.648 26 V HN 0.557 nan 8.190 nan 0.000 0.447 27 S N -0.027 115.653 115.700 -0.032 0.000 2.382 27 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 27 S C 1.912 176.490 174.600 -0.038 0.000 1.027 27 S CA 1.186 59.365 58.200 -0.036 0.000 0.991 27 S CB -0.423 62.762 63.200 -0.025 0.000 0.823 27 S HN 0.580 nan 8.310 nan 0.000 0.469 28 N N 1.047 119.728 118.700 -0.032 0.000 2.244 28 N HA -0.024 4.716 4.740 -0.000 0.000 0.183 28 N C 1.718 177.204 175.510 -0.040 0.000 1.016 28 N CA 0.768 53.798 53.050 -0.033 0.000 0.866 28 N CB -0.287 38.183 38.487 -0.028 0.000 0.980 28 N HN 0.355 nan 8.380 nan 0.000 0.430 29 M N 0.774 120.348 119.600 -0.043 0.000 2.175 29 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 29 M C 1.733 177.990 176.300 -0.071 0.000 1.063 29 M CA 1.057 56.327 55.300 -0.051 0.000 1.119 29 M CB -0.463 32.111 32.600 -0.044 0.000 1.377 29 M HN 0.061 nan 8.290 nan 0.000 0.415 30 L N 0.188 121.363 121.223 -0.080 0.000 2.141 30 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 30 L C 2.597 179.426 176.870 -0.070 0.000 1.094 30 L CA 1.190 55.973 54.840 -0.095 0.000 0.763 30 L CB -0.649 41.349 42.059 -0.100 0.000 0.908 30 L HN 0.350 nan 8.230 nan 0.000 0.437 31 Q N 0.865 120.633 119.800 -0.053 0.000 2.046 31 Q HA -0.234 4.105 4.340 -0.000 0.000 0.200 31 Q C 2.125 178.099 176.000 -0.043 0.000 0.975 31 Q CA 1.781 57.559 55.803 -0.042 0.000 0.836 31 Q CB -0.101 28.616 28.738 -0.035 0.000 0.896 31 Q HN 0.247 nan 8.270 nan 0.000 0.428 32 K N -0.758 119.614 120.400 -0.047 0.000 2.057 32 K HA -0.109 4.210 4.320 -0.000 0.000 0.207 32 K C 1.886 178.457 176.600 -0.049 0.000 1.049 32 K CA 1.178 57.437 56.287 -0.047 0.000 0.931 32 K CB -0.323 32.152 32.500 -0.042 0.000 0.714 32 K HN 0.265 nan 8.250 nan 0.000 0.440 33 A N 1.556 124.336 122.820 -0.067 0.000 1.865 33 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 33 A C 2.120 179.669 177.584 -0.058 0.000 1.191 33 A CA 1.858 53.842 52.037 -0.088 0.000 0.623 33 A CB -0.679 18.245 19.000 -0.126 0.000 0.826 33 A HN 0.443 nan 8.150 nan 0.000 0.444 34 R N -0.463 120.008 120.500 -0.048 0.000 2.103 34 R HA -0.231 4.109 4.340 -0.000 0.000 0.242 34 R C 2.307 178.619 176.300 0.020 0.000 1.142 34 R CA 2.209 58.299 56.100 -0.016 0.000 0.960 34 R CB -0.358 29.931 30.300 -0.019 0.000 0.858 34 R HN 0.692 nan 8.270 nan 0.000 0.439 35 Q N -1.037 118.764 119.800 0.002 0.000 2.083 35 Q HA -0.090 4.250 4.340 -0.000 0.000 0.198 35 Q C 1.847 177.858 176.000 0.018 0.000 0.969 35 Q CA 1.956 57.764 55.803 0.007 0.000 0.838 35 Q CB 0.260 28.974 28.738 -0.039 0.000 0.900 35 Q HN 0.547 nan 8.270 nan 0.000 0.436 36 T N -2.295 112.255 114.554 -0.007 0.000 3.086 36 T HA 0.180 4.530 4.350 -0.000 0.000 0.250 36 T C 1.561 176.473 174.700 0.352 0.000 1.074 36 T CA -0.208 61.898 62.100 0.010 0.000 0.988 36 T CB 0.027 68.871 68.868 -0.039 0.000 0.988 36 T HN 0.109 nan 8.240 nan 0.000 0.530 37 L N 0.615 121.975 121.223 0.228 0.000 2.353 37 L HA -0.031 4.309 4.340 -0.000 0.000 0.220 37 L C 2.413 179.508 176.870 0.375 0.000 1.133 37 L CA 1.168 56.126 54.840 0.195 0.000 0.798 37 L CB -0.291 41.687 42.059 -0.136 0.000 0.922 37 L HN 0.335 nan 8.230 nan 0.000 0.445 38 E N -0.429 120.035 120.200 0.440 0.000 2.150 38 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 38 E C 1.463 178.108 176.600 0.076 0.000 0.985 38 E CA 1.036 57.554 56.400 0.197 0.000 0.814 38 E CB -0.112 29.565 29.700 -0.039 0.000 0.752 38 E HN 0.361 nan 8.360 nan 0.000 0.466 39 F N -0.710 119.320 119.950 0.134 0.000 2.802 39 F HA 0.061 4.587 4.527 -0.000 0.000 0.302 39 F C -0.140 175.610 175.800 -0.084 0.000 1.211 39 F CA 0.236 58.249 58.000 0.022 0.000 1.431 39 F CB -0.560 38.430 39.000 -0.015 0.000 1.114 39 F HN -0.072 nan 8.300 nan 0.000 0.567 40 Y N -0.249 120.198 120.300 0.243 0.000 2.488 40 Y HA 0.343 4.892 4.550 -0.000 0.000 0.330 40 Y C -1.658 174.373 175.900 0.218 0.000 1.013 40 Y CA -3.038 55.192 58.100 0.217 0.000 1.304 40 Y CB 0.576 39.169 38.460 0.221 0.000 1.098 40 Y HN -0.114 nan 8.280 nan 0.000 0.498 41 P HA -0.325 nan 4.420 nan 0.000 0.225 41 P C 0.510 177.855 177.300 0.075 0.000 1.037 41 P CA 1.681 64.854 63.100 0.122 0.000 0.997 41 P CB -0.031 31.734 31.700 0.109 0.000 0.612 59 T N 3.445 118.012 114.554 0.021 0.000 2.720 59 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 59 T C 1.976 176.679 174.700 0.005 0.000 1.037 59 T CA 1.890 64.002 62.100 0.019 0.000 1.144 59 T CB -0.226 68.666 68.868 0.039 0.000 0.864 59 T HN 0.536 nan 8.240 nan 0.000 0.444 60 V N 1.844 121.760 119.914 0.004 0.000 2.332 60 V HA -0.226 3.893 4.120 -0.000 0.000 0.248 60 V C 2.434 178.520 176.094 -0.014 0.000 1.055 60 V CA 1.870 64.165 62.300 -0.009 0.000 1.038 60 V CB -0.596 31.223 31.823 -0.007 0.000 0.651 60 V HN 0.640 nan 8.190 nan 0.000 0.450 61 E N 0.434 120.630 120.200 -0.006 0.000 2.075 61 E HA 0.038 4.388 4.350 -0.000 0.000 0.190 61 E C 2.310 178.907 176.600 -0.005 0.000 0.969 61 E CA 0.922 57.322 56.400 -0.001 0.000 0.815 61 E CB -0.426 29.277 29.700 0.005 0.000 0.776 61 E HN 0.501 nan 8.360 nan 0.000 0.457 62 A N 0.962 123.773 122.820 -0.015 0.000 2.042 62 A HA -0.189 4.131 4.320 -0.000 0.000 0.222 62 A C 1.830 179.392 177.584 -0.036 0.000 1.167 62 A CA 1.126 53.141 52.037 -0.037 0.000 0.649 62 A CB -0.607 18.369 19.000 -0.041 0.000 0.809 62 A HN 0.399 nan 8.150 nan 0.000 0.457 63 c N -0.877 117.711 118.600 -0.020 0.000 2.638 63 c HA 0.503 5.073 4.570 -0.000 0.000 0.282 63 c C 0.215 174.281 174.090 -0.040 0.000 1.473 63 c CA -1.050 55.268 56.329 -0.018 0.000 1.781 63 c CB -1.875 40.627 42.510 -0.013 0.000 2.780 63 c HN 0.554 nan 8.230 nan 0.000 0.531 64 L N 3.033 124.247 121.223 -0.015 0.000 2.410 64 L HA 0.366 4.706 4.340 -0.000 0.000 0.273 64 L C -2.507 174.336 176.870 -0.045 0.000 1.152 64 L CA -1.160 53.658 54.840 -0.036 0.000 0.855 64 L CB 0.307 42.373 42.059 0.011 0.000 1.129 64 L HN 0.001 nan 8.230 nan 0.000 0.463 65 P HA -0.005 nan 4.420 nan 0.000 0.269 65 P C 0.357 177.628 177.300 -0.049 0.000 1.209 65 P CA -0.316 62.588 63.100 -0.328 0.000 0.776 65 P CB 0.676 31.974 31.700 -0.671 0.000 0.876 66 L N 4.392 125.661 121.223 0.077 0.000 1.990 66 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 66 L C 2.028 178.798 176.870 -0.167 0.000 1.072 66 L CA 2.025 56.765 54.840 -0.167 0.000 0.755 66 L CB -1.247 40.691 42.059 -0.200 0.000 0.889 66 L HN 0.420 nan 8.230 nan 0.000 0.432 67 E N -0.120 120.050 120.200 -0.050 0.000 2.130 67 E HA -0.285 4.064 4.350 -0.000 0.000 0.196 67 E C 2.220 178.782 176.600 -0.063 0.000 0.998 67 E CA 1.717 58.088 56.400 -0.049 0.000 0.806 67 E CB -1.025 28.682 29.700 0.011 0.000 0.738 67 E HN 0.602 nan 8.360 nan 0.000 0.459 68 L N 1.327 122.509 121.223 -0.068 0.000 2.633 68 L HA -0.040 4.299 4.340 -0.000 0.000 0.235 68 L C 2.069 178.908 176.870 -0.052 0.000 1.163 68 L CA 0.823 55.628 54.840 -0.057 0.000 0.859 68 L CB -0.463 41.557 42.059 -0.064 0.000 0.973 68 L HN 0.140 nan 8.230 nan 0.000 0.451 69 T N -0.472 114.035 114.554 -0.078 0.000 2.857 69 T HA -0.123 4.226 4.350 -0.000 0.000 0.266 69 T C 1.737 176.400 174.700 -0.062 0.000 1.048 69 T CA 0.928 62.983 62.100 -0.074 0.000 1.139 69 T CB 0.008 68.780 68.868 -0.160 0.000 0.874 69 T HN 0.339 nan 8.240 nan 0.000 0.455 70 K N 1.581 121.939 120.400 -0.071 0.000 2.442 70 K HA -0.049 4.271 4.320 -0.000 0.000 0.199 70 K C 0.855 177.436 176.600 -0.032 0.000 1.044 70 K CA 0.492 56.749 56.287 -0.051 0.000 0.941 70 K CB -0.210 32.261 32.500 -0.048 0.000 0.759 70 K HN 0.368 nan 8.250 nan 0.000 0.472 71 N N 1.000 119.683 118.700 -0.029 0.000 2.469 71 N HA -0.002 4.738 4.740 -0.000 0.000 0.253 71 N C 0.165 175.667 175.510 -0.013 0.000 0.970 71 N CA -0.239 52.800 53.050 -0.019 0.000 0.940 71 N CB 0.976 39.451 38.487 -0.019 0.000 1.128 71 N HN -0.084 nan 8.380 nan 0.000 0.503 72 E N 1.324 121.518 120.200 -0.009 0.000 2.239 72 E HA -0.328 4.022 4.350 -0.000 0.000 0.240 72 E C 1.019 177.618 176.600 -0.002 0.000 1.079 72 E CA 2.696 59.093 56.400 -0.004 0.000 0.991 72 E CB -0.053 29.645 29.700 -0.003 0.000 0.863 72 E HN 0.739 nan 8.360 nan 0.000 0.491 73 S N -1.035 114.663 115.700 -0.003 0.000 2.881 73 S HA 0.061 4.530 4.470 -0.000 0.000 0.228 73 S C 0.470 175.069 174.600 -0.002 0.000 0.965 73 S CA -0.165 58.034 58.200 -0.001 0.000 0.998 73 S CB -0.596 62.603 63.200 -0.002 0.000 0.795 73 S HN 0.196 nan 8.310 nan 0.000 0.518 80 S N 1.746 117.482 115.700 0.060 0.000 2.608 80 S HA 0.912 5.382 4.470 -0.000 0.000 0.261 80 S C -0.409 174.240 174.600 0.082 0.000 1.314 80 S CA -0.171 57.998 58.200 -0.051 0.000 0.992 80 S CB 0.309 63.438 63.200 -0.118 0.000 0.935 80 S HN 0.776 nan 8.310 nan 0.000 0.564 81 F N -1.236 118.712 119.950 -0.003 0.000 2.900 81 F HA 0.666 5.192 4.527 -0.000 0.000 0.321 81 F C -1.299 174.513 175.800 0.021 0.000 1.160 81 F CA -1.527 56.472 58.000 -0.001 0.000 0.890 81 F CB 0.523 39.528 39.000 0.008 0.000 1.334 81 F HN 0.530 nan 8.300 nan 0.000 0.459 82 I N -0.704 120.059 120.570 0.322 0.000 3.067 82 I HA 0.955 5.124 4.170 -0.000 0.000 0.312 82 I C -1.095 175.318 176.117 0.493 0.000 1.073 82 I CA -0.905 60.567 61.300 0.286 0.000 1.016 82 I CB 2.446 40.575 38.000 0.215 0.000 1.227 82 I HN 0.723 nan 8.210 nan 0.000 0.456 83 T N 0.661 115.457 114.554 0.403 0.000 2.916 83 T HA 0.314 4.664 4.350 -0.000 0.000 0.292 83 T C 0.741 175.459 174.700 0.030 0.000 1.064 83 T CA -0.674 61.621 62.100 0.325 0.000 1.011 83 T CB 1.498 70.496 68.868 0.218 0.000 1.152 83 T HN 0.597 nan 8.240 nan 0.000 0.510 84 N N 0.785 119.333 118.700 -0.253 0.000 2.396 84 N HA -0.099 4.641 4.740 -0.000 0.000 0.191 84 N C 0.970 176.323 175.510 -0.261 0.000 1.015 84 N CA 0.747 53.486 53.050 -0.518 0.000 0.893 84 N CB -0.065 38.221 38.487 -0.334 0.000 0.956 84 N HN 0.761 nan 8.380 nan 0.000 0.445 85 G N -0.388 108.346 108.800 -0.110 0.000 2.356 85 G HA2 0.535 4.495 3.960 -0.000 0.000 0.300 85 G HA3 0.535 4.495 3.960 -0.000 0.000 0.300 85 G C -0.035 174.847 174.900 -0.030 0.000 1.107 85 G CA 0.395 45.462 45.100 -0.056 0.000 0.960 85 G HN 0.361 nan 8.290 nan 0.000 0.418 96 F N 3.064 122.980 119.950 -0.057 0.000 2.234 96 F HA 0.371 4.898 4.527 -0.000 0.000 0.296 96 F C 1.848 177.609 175.800 -0.065 0.000 1.089 96 F CA 1.754 59.724 58.000 -0.051 0.000 1.343 96 F CB -0.391 38.579 39.000 -0.050 0.000 1.040 96 F HN 0.227 nan 8.300 nan 0.000 0.498 97 M N -0.511 118.939 119.600 -0.250 0.000 2.108 97 M HA -0.240 4.240 4.480 -0.000 0.000 0.261 97 M C 2.247 178.397 176.300 -0.250 0.000 1.066 97 M CA 2.050 57.148 55.300 -0.337 0.000 1.107 97 M CB -0.500 31.891 32.600 -0.347 0.000 1.356 97 M HN 0.352 nan 8.290 nan 0.000 0.406 98 M N 0.857 120.368 119.600 -0.148 0.000 2.065 98 M HA -0.143 4.337 4.480 -0.000 0.000 0.259 98 M C 2.182 178.424 176.300 -0.097 0.000 1.071 98 M CA 2.376 57.630 55.300 -0.076 0.000 1.109 98 M CB -0.734 31.853 32.600 -0.023 0.000 1.313 98 M HN 0.204 nan 8.290 nan 0.000 0.408 99 A N -0.278 122.472 122.820 -0.117 0.000 2.019 99 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 99 A C 2.236 179.717 177.584 -0.171 0.000 1.164 99 A CA 1.563 53.536 52.037 -0.107 0.000 0.644 99 A CB -1.103 17.863 19.000 -0.056 0.000 0.805 99 A HN 0.620 nan 8.150 nan 0.000 0.449 100 L N -0.998 120.035 121.223 -0.316 0.000 2.017 100 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 100 L C 2.876 179.661 176.870 -0.142 0.000 1.073 100 L CA 1.543 56.208 54.840 -0.293 0.000 0.745 100 L CB -0.722 41.087 42.059 -0.416 0.000 0.894 100 L HN 0.700 nan 8.230 nan 0.000 0.432 101 c N 0.566 119.094 118.600 -0.119 0.000 2.418 101 c HA -0.209 4.361 4.570 -0.000 0.000 0.280 101 c C 2.777 176.862 174.090 -0.008 0.000 1.223 101 c CA 0.920 57.219 56.329 -0.050 0.000 1.736 101 c CB -0.908 41.583 42.510 -0.031 0.000 2.056 101 c HN 0.419 nan 8.230 nan 0.000 0.459 102 L N 1.252 122.472 121.223 -0.005 0.000 2.042 102 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 102 L C 2.977 179.885 176.870 0.063 0.000 1.076 102 L CA 2.215 57.075 54.840 0.034 0.000 0.749 102 L CB -1.154 40.916 42.059 0.020 0.000 0.893 102 L HN 0.645 nan 8.230 nan 0.000 0.432 103 S N -0.783 114.930 115.700 0.022 0.000 2.359 103 S HA -0.246 4.224 4.470 -0.000 0.000 0.224 103 S C 2.301 176.960 174.600 0.099 0.000 1.035 103 S CA 1.905 60.136 58.200 0.051 0.000 1.018 103 S CB -0.246 62.950 63.200 -0.006 0.000 0.876 103 S HN 0.415 nan 8.310 nan 0.000 0.448 104 S N 0.601 116.331 115.700 0.049 0.000 2.370 104 S HA -0.037 4.433 4.470 -0.000 0.000 0.226 104 S C 1.826 176.479 174.600 0.088 0.000 1.033 104 S CA 1.434 59.667 58.200 0.055 0.000 1.011 104 S CB -0.679 62.533 63.200 0.021 0.000 0.852 104 S HN 0.629 nan 8.310 nan 0.000 0.457 105 I N -0.022 120.605 120.570 0.095 0.000 2.142 105 I HA -0.176 3.993 4.170 -0.000 0.000 0.240 105 I C 2.229 178.426 176.117 0.134 0.000 1.078 105 I CA 1.785 63.150 61.300 0.109 0.000 1.343 105 I CB -0.501 37.560 38.000 0.101 0.000 1.046 105 I HN 0.405 nan 8.210 nan 0.000 0.405 106 Y N 1.738 122.067 120.300 0.048 0.000 2.256 106 Y HA -0.285 4.265 4.550 -0.000 0.000 0.288 106 Y C 2.462 178.393 175.900 0.052 0.000 1.155 106 Y CA 1.586 59.715 58.100 0.049 0.000 1.203 106 Y CB 0.012 38.491 38.460 0.031 0.000 0.980 106 Y HN 0.153 nan 8.280 nan 0.000 0.530 107 E N 0.082 120.362 120.200 0.134 0.000 2.072 107 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 107 E C 1.809 178.407 176.600 -0.003 0.000 0.982 107 E CA 1.182 57.618 56.400 0.060 0.000 0.803 107 E CB -0.385 29.366 29.700 0.085 0.000 0.755 107 E HN 0.549 nan 8.360 nan 0.000 0.453 108 D N 0.769 121.200 120.400 0.053 0.000 2.116 108 D HA -0.144 4.496 4.640 -0.000 0.000 0.193 108 D C 2.189 178.590 176.300 0.170 0.000 0.998 108 D CA 0.763 54.839 54.000 0.127 0.000 0.836 108 D CB -0.264 40.653 40.800 0.195 0.000 0.951 108 D HN 0.150 nan 8.370 nan 0.000 0.449 109 L N 0.391 121.654 121.223 0.067 0.000 2.046 109 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 109 L C 2.498 179.314 176.870 -0.089 0.000 1.077 109 L CA 1.101 55.948 54.840 0.012 0.000 0.747 109 L CB -0.337 41.660 42.059 -0.104 0.000 0.896 109 L HN -0.015 nan 8.230 nan 0.000 0.432 110 K N -0.093 120.173 120.400 -0.223 0.000 2.063 110 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 110 K C 2.223 178.756 176.600 -0.112 0.000 1.048 110 K CA 1.608 57.783 56.287 -0.187 0.000 0.928 110 K CB -0.076 32.315 32.500 -0.183 0.000 0.713 110 K HN 0.148 nan 8.250 nan 0.000 0.442 111 M N -0.753 118.775 119.600 -0.119 0.000 2.065 111 M HA -0.237 4.243 4.480 -0.000 0.000 0.259 111 M C 1.863 178.010 176.300 -0.254 0.000 1.069 111 M CA 1.863 57.040 55.300 -0.204 0.000 1.110 111 M CB -0.337 32.093 32.600 -0.283 0.000 1.328 111 M HN 0.192 nan 8.290 nan 0.000 0.405 112 Y N -0.468 119.755 120.300 -0.130 0.000 2.242 112 Y HA -0.280 4.270 4.550 -0.000 0.000 0.291 112 Y C 2.642 178.488 175.900 -0.090 0.000 1.137 112 Y CA 1.678 59.664 58.100 -0.189 0.000 1.181 112 Y CB -0.385 37.912 38.460 -0.270 0.000 0.989 112 Y HN 0.364 nan 8.280 nan 0.000 0.527 113 Q N 0.013 119.852 119.800 0.065 0.000 2.135 113 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 113 Q C 2.097 178.114 176.000 0.029 0.000 0.981 113 Q CA 1.911 57.744 55.803 0.050 0.000 0.856 113 Q CB -0.178 28.546 28.738 -0.024 0.000 0.902 113 Q HN 0.373 nan 8.270 nan 0.000 0.425 114 V N 0.974 120.866 119.914 -0.035 0.000 2.323 114 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 114 V C 2.258 178.306 176.094 -0.077 0.000 1.041 114 V CA 1.770 64.038 62.300 -0.054 0.000 1.025 114 V CB -0.463 31.315 31.823 -0.076 0.000 0.656 114 V HN 0.365 nan 8.190 nan 0.000 0.451 115 E N 0.063 120.170 120.200 -0.154 0.000 2.033 115 E HA -0.249 4.101 4.350 -0.000 0.000 0.199 115 E C 2.069 178.529 176.600 -0.234 0.000 1.011 115 E CA 1.881 58.130 56.400 -0.251 0.000 0.815 115 E CB -0.636 28.814 29.700 -0.416 0.000 0.755 115 E HN 0.642 nan 8.360 nan 0.000 0.451 116 F N 1.407 121.320 119.950 -0.062 0.000 2.126 116 F HA -0.174 4.353 4.527 0.000 0.000 0.299 116 F C 2.455 178.218 175.800 -0.061 0.000 1.096 116 F CA 1.216 59.175 58.000 -0.068 0.000 1.255 116 F CB -0.137 38.799 39.000 -0.106 0.000 0.997 116 F HN -0.016 nan 8.300 nan 0.000 0.479 117 K N -0.453 120.010 120.400 0.105 0.000 2.097 117 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 117 K C 2.003 178.612 176.600 0.014 0.000 1.050 117 K CA 1.764 58.078 56.287 0.044 0.000 0.938 117 K CB -0.625 31.886 32.500 0.019 0.000 0.718 117 K HN 0.197 nan 8.250 nan 0.000 0.442 118 T N 1.812 116.359 114.554 -0.011 0.000 2.674 118 T HA -0.120 4.230 4.350 -0.000 0.000 0.265 118 T C 1.933 176.622 174.700 -0.018 0.000 1.039 118 T CA 1.211 63.296 62.100 -0.025 0.000 1.150 118 T CB -0.059 68.779 68.868 -0.050 0.000 0.864 118 T HN 0.124 nan 8.240 nan 0.000 0.427 119 M N 1.317 120.905 119.600 -0.020 0.000 2.065 119 M HA -0.128 4.352 4.480 -0.000 0.000 0.259 119 M C 2.339 178.649 176.300 0.017 0.000 1.069 119 M CA 1.607 56.904 55.300 -0.005 0.000 1.110 119 M CB -1.276 31.325 32.600 0.001 0.000 1.328 119 M HN 0.232 nan 8.290 nan 0.000 0.405 120 N N 0.390 119.111 118.700 0.035 0.000 2.205 120 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 120 N C 1.537 177.049 175.510 0.002 0.000 1.015 120 N CA 1.674 54.735 53.050 0.019 0.000 0.862 120 N CB 0.014 38.513 38.487 0.020 0.000 0.986 120 N HN 0.348 nan 8.380 nan 0.000 0.429 121 A N 0.512 123.333 122.820 0.002 0.000 1.840 121 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 121 A C 2.036 179.618 177.584 -0.002 0.000 1.198 121 A CA 1.333 53.368 52.037 -0.003 0.000 0.608 121 A CB -0.480 18.517 19.000 -0.005 0.000 0.839 121 A HN 0.306 nan 8.150 nan 0.000 0.443 122 K N -0.669 119.730 120.400 -0.002 0.000 1.971 122 K HA -0.176 4.144 4.320 -0.000 0.000 0.221 122 K C 1.676 178.279 176.600 0.005 0.000 1.050 122 K CA 1.561 57.848 56.287 0.000 0.000 0.967 122 K CB -0.645 31.854 32.500 -0.002 0.000 0.733 122 K HN 0.239 nan 8.250 nan 0.000 0.445 123 L N 1.125 122.353 121.223 0.009 0.000 2.230 123 L HA -0.214 4.126 4.340 -0.000 0.000 0.217 123 L C 2.115 178.988 176.870 0.004 0.000 1.090 123 L CA 1.229 56.076 54.840 0.012 0.000 0.771 123 L CB -0.779 41.290 42.059 0.017 0.000 0.892 123 L HN 0.244 nan 8.230 nan 0.000 0.438 124 L N -1.493 119.728 121.223 -0.003 0.000 2.450 124 L HA -0.166 4.174 4.340 -0.000 0.000 0.224 124 L C 2.088 178.957 176.870 -0.001 0.000 1.149 124 L CA 1.405 56.240 54.840 -0.008 0.000 0.816 124 L CB -0.338 41.714 42.059 -0.011 0.000 0.932 124 L HN 0.226 nan 8.230 nan 0.000 0.449 125 M N -1.224 118.379 119.600 0.005 0.000 2.492 125 M HA 0.054 4.534 4.480 -0.000 0.000 0.262 125 M C 0.441 176.749 176.300 0.013 0.000 1.090 125 M CA 0.186 55.491 55.300 0.009 0.000 1.110 125 M CB -1.150 31.456 32.600 0.010 0.000 1.407 125 M HN 0.206 nan 8.290 nan 0.000 0.470 126 D N 2.970 123.379 120.400 0.016 0.000 2.352 126 D HA 0.085 4.725 4.640 -0.000 0.000 0.245 126 D C -1.598 174.713 176.300 0.017 0.000 1.224 126 D CA -2.020 51.992 54.000 0.022 0.000 0.879 126 D CB 1.198 42.016 40.800 0.030 0.000 1.057 126 D HN 0.065 nan 8.370 nan 0.000 0.491 127 P HA -0.215 nan 4.420 nan 0.000 0.220 127 P C 0.557 177.870 177.300 0.020 0.000 1.142 127 P CA 0.820 63.930 63.100 0.017 0.000 0.801 127 P CB 0.327 32.038 31.700 0.017 0.000 0.764 128 K N -0.453 119.962 120.400 0.025 0.000 2.616 128 K HA -0.012 4.307 4.320 -0.000 0.000 0.192 128 K C 1.128 177.743 176.600 0.024 0.000 1.031 128 K CA 0.028 56.335 56.287 0.032 0.000 1.004 128 K CB -0.427 32.096 32.500 0.038 0.000 0.810 128 K HN 0.058 nan 8.250 nan 0.000 0.497 129 R N -0.852 119.653 120.500 0.009 0.000 3.815 129 R HA -0.240 4.100 4.340 -0.000 0.000 0.470 129 R C 0.677 176.954 176.300 -0.039 0.000 0.241 129 R CA 1.268 57.358 56.100 -0.016 0.000 1.481 129 R CB -1.522 28.765 30.300 -0.020 0.000 0.988 129 R HN 0.238 nan 8.270 nan 0.000 0.570 130 Q N 1.055 120.792 119.800 -0.104 0.000 2.386 130 Q HA 0.640 4.980 4.340 -0.000 0.000 0.172 130 Q C 1.177 177.055 176.000 -0.204 0.000 1.009 130 Q CA 0.105 55.820 55.803 -0.146 0.000 1.039 130 Q CB 0.553 29.178 28.738 -0.188 0.000 1.544 130 Q HN 0.583 nan 8.270 nan 0.000 0.515 131 I N -4.499 115.912 120.570 -0.266 0.000 3.228 131 I HA 0.387 4.557 4.170 -0.000 0.000 0.157 131 I C 0.022 175.875 176.117 -0.439 0.000 0.440 131 I CA -0.384 60.852 61.300 -0.107 0.000 2.985 131 I CB 0.412 38.496 38.000 0.141 0.000 1.400 131 I HN 0.492 nan 8.210 nan 0.000 0.501 132 F N -0.635 119.364 119.950 0.081 0.000 2.637 132 F HA 0.359 4.886 4.527 -0.000 0.000 0.342 132 F C 1.840 177.638 175.800 -0.004 0.000 0.822 132 F CA -0.163 57.856 58.000 0.031 0.000 1.046 132 F CB 0.460 39.471 39.000 0.018 0.000 0.921 132 F HN 0.077 nan 8.300 nan 0.000 0.649 133 L N 1.437 122.753 121.223 0.156 0.000 2.013 133 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 133 L C 2.149 178.965 176.870 -0.091 0.000 1.073 133 L CA 2.488 57.333 54.840 0.007 0.000 0.753 133 L CB -0.498 41.493 42.059 -0.112 0.000 0.890 133 L HN 0.316 nan 8.230 nan 0.000 0.432 134 D N -1.165 119.180 120.400 -0.092 0.000 2.178 134 D HA -0.285 4.355 4.640 -0.000 0.000 0.201 134 D C 1.756 177.882 176.300 -0.290 0.000 0.980 134 D CA 1.233 55.116 54.000 -0.195 0.000 0.842 134 D CB -0.416 40.414 40.800 0.050 0.000 0.948 134 D HN 0.530 nan 8.370 nan 0.000 0.472 135 Q N -0.116 119.587 119.800 -0.162 0.000 2.311 135 Q HA -0.012 4.328 4.340 -0.000 0.000 0.203 135 Q C 2.010 177.945 176.000 -0.110 0.000 0.954 135 Q CA 0.310 56.025 55.803 -0.146 0.000 0.885 135 Q CB -0.007 28.642 28.738 -0.149 0.000 0.963 135 Q HN 0.297 nan 8.270 nan 0.000 0.471 136 N N 0.728 119.380 118.700 -0.080 0.000 2.132 136 N HA -0.041 4.699 4.740 -0.000 0.000 0.187 136 N C 1.770 177.204 175.510 -0.127 0.000 1.038 136 N CA 1.061 54.079 53.050 -0.053 0.000 0.846 136 N CB 0.030 38.511 38.487 -0.011 0.000 1.012 136 N HN 0.233 nan 8.380 nan 0.000 0.429 137 M N 0.478 119.947 119.600 -0.219 0.000 2.082 137 M HA -0.212 4.268 4.480 -0.000 0.000 0.258 137 M C 2.177 178.231 176.300 -0.410 0.000 1.069 137 M CA 1.273 56.419 55.300 -0.258 0.000 1.102 137 M CB -0.360 31.975 32.600 -0.441 0.000 1.336 137 M HN 0.122 nan 8.290 nan 0.000 0.404 138 L N 0.757 121.641 121.223 -0.566 0.000 1.994 138 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 138 L C 2.633 179.391 176.870 -0.186 0.000 1.071 138 L CA 2.285 56.886 54.840 -0.399 0.000 0.745 138 L CB -1.081 40.793 42.059 -0.308 0.000 0.892 138 L HN 0.230 nan 8.230 nan 0.000 0.431 139 A N -1.127 121.615 122.820 -0.131 0.000 1.917 139 A HA -0.195 4.124 4.320 -0.000 0.000 0.219 139 A C 2.241 179.797 177.584 -0.046 0.000 1.182 139 A CA 2.287 54.285 52.037 -0.065 0.000 0.633 139 A CB -1.180 17.797 19.000 -0.039 0.000 0.819 139 A HN 0.352 nan 8.150 nan 0.000 0.448 140 V N -0.081 119.806 119.914 -0.046 0.000 2.427 140 V HA -0.245 3.874 4.120 -0.000 0.000 0.248 140 V C 2.373 178.477 176.094 0.015 0.000 1.051 140 V CA 1.809 64.109 62.300 -0.001 0.000 1.048 140 V CB -0.736 31.101 31.823 0.023 0.000 0.666 140 V HN 0.561 nan 8.190 nan 0.000 0.456 141 I N 0.243 120.802 120.570 -0.019 0.000 2.099 141 I HA -0.250 3.920 4.170 -0.000 0.000 0.239 141 I C 2.440 178.542 176.117 -0.025 0.000 1.066 141 I CA 1.831 63.114 61.300 -0.028 0.000 1.324 141 I CB -0.497 37.414 38.000 -0.149 0.000 1.037 141 I HN 0.311 nan 8.210 nan 0.000 0.401 142 D N 0.784 121.161 120.400 -0.038 0.000 2.106 142 D HA -0.226 4.414 4.640 -0.000 0.000 0.191 142 D C 2.076 178.383 176.300 0.011 0.000 0.997 142 D CA 1.570 55.561 54.000 -0.015 0.000 0.834 142 D CB -0.409 40.381 40.800 -0.016 0.000 0.956 142 D HN 0.432 nan 8.370 nan 0.000 0.448 143 E N 0.319 120.525 120.200 0.010 0.000 2.058 143 E HA -0.134 4.215 4.350 -0.000 0.000 0.194 143 E C 2.453 179.077 176.600 0.040 0.000 0.997 143 E CA 0.486 56.900 56.400 0.023 0.000 0.801 143 E CB -0.185 29.524 29.700 0.016 0.000 0.746 143 E HN 0.236 nan 8.360 nan 0.000 0.450 144 L N 0.232 121.481 121.223 0.043 0.000 2.042 144 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 144 L C 2.569 179.496 176.870 0.095 0.000 1.076 144 L CA 1.116 55.994 54.840 0.064 0.000 0.749 144 L CB -0.277 41.824 42.059 0.070 0.000 0.893 144 L HN 0.271 nan 8.230 nan 0.000 0.432 145 M N -1.232 118.415 119.600 0.078 0.000 2.117 145 M HA -0.253 4.227 4.480 -0.000 0.000 0.262 145 M C 2.328 178.757 176.300 0.215 0.000 1.065 145 M CA 1.738 57.129 55.300 0.152 0.000 1.114 145 M CB -0.390 32.225 32.600 0.025 0.000 1.361 145 M HN 0.273 nan 8.290 nan 0.000 0.408 146 Q N 0.087 119.959 119.800 0.121 0.000 2.002 146 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 146 Q C 2.271 178.323 176.000 0.086 0.000 0.988 146 Q CA 1.845 57.705 55.803 0.096 0.000 0.843 146 Q CB -0.418 28.356 28.738 0.059 0.000 0.908 146 Q HN 0.605 nan 8.270 nan 0.000 0.420 147 A N 0.715 123.580 122.820 0.075 0.000 1.986 147 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 147 A C 1.346 178.971 177.584 0.069 0.000 1.171 147 A CA 0.905 52.979 52.037 0.061 0.000 0.640 147 A CB -0.569 18.463 19.000 0.053 0.000 0.811 147 A HN 0.202 nan 8.150 nan 0.000 0.451 168 K N 0.096 120.526 120.400 0.049 0.000 2.034 168 K HA -0.201 4.119 4.320 -0.000 0.000 0.214 168 K C 1.529 178.073 176.600 -0.093 0.000 1.051 168 K CA 2.456 58.724 56.287 -0.032 0.000 0.931 168 K CB -0.434 32.081 32.500 0.025 0.000 0.715 168 K HN 0.363 nan 8.250 nan 0.000 0.446 169 T N 0.634 115.162 114.554 -0.044 0.000 2.951 169 T HA -0.016 4.334 4.350 -0.000 0.000 0.268 169 T C 1.478 176.145 174.700 -0.056 0.000 1.073 169 T CA 1.042 63.117 62.100 -0.041 0.000 1.134 169 T CB 0.028 68.891 68.868 -0.009 0.000 0.884 169 T HN 0.292 nan 8.240 nan 0.000 0.479 170 K N 0.391 120.740 120.400 -0.086 0.000 2.211 170 K HA 0.028 4.348 4.320 -0.000 0.000 0.203 170 K C 1.855 178.380 176.600 -0.125 0.000 1.050 170 K CA 0.612 56.858 56.287 -0.068 0.000 0.945 170 K CB -0.009 32.466 32.500 -0.041 0.000 0.732 170 K HN 0.246 nan 8.250 nan 0.000 0.451 171 I N 1.645 122.051 120.570 -0.272 0.000 2.233 171 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 171 I C 2.219 178.283 176.117 -0.088 0.000 1.093 171 I CA 1.325 62.490 61.300 -0.225 0.000 1.380 171 I CB -0.779 37.038 38.000 -0.305 0.000 1.067 171 I HN 0.117 nan 8.210 nan 0.000 0.413 172 K N 0.531 120.882 120.400 -0.082 0.000 2.218 172 K HA -0.225 4.095 4.320 -0.000 0.000 0.205 172 K C 2.136 178.718 176.600 -0.029 0.000 1.046 172 K CA 1.303 57.559 56.287 -0.053 0.000 0.933 172 K CB -0.111 32.355 32.500 -0.057 0.000 0.728 172 K HN 0.150 nan 8.250 nan 0.000 0.454 173 L N 0.509 121.730 121.223 -0.004 0.000 2.095 173 L HA -0.118 4.221 4.340 -0.000 0.000 0.204 173 L C 2.421 179.346 176.870 0.093 0.000 1.080 173 L CA 1.401 56.265 54.840 0.040 0.000 0.759 173 L CB -0.713 41.395 42.059 0.082 0.000 0.914 173 L HN 0.273 nan 8.230 nan 0.000 0.439 174 c N -0.088 118.590 118.600 0.130 0.000 2.413 174 c HA -0.183 4.387 4.570 -0.000 0.000 0.276 174 c C 2.725 176.966 174.090 0.252 0.000 1.236 174 c CA 1.151 57.621 56.329 0.234 0.000 1.735 174 c CB -0.985 41.654 42.510 0.216 0.000 2.031 174 c HN 0.609 nan 8.230 nan 0.000 0.474 175 I N 0.340 120.975 120.570 0.108 0.000 2.248 175 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 175 I C 2.434 178.631 176.117 0.132 0.000 1.107 175 I CA 1.537 62.882 61.300 0.074 0.000 1.373 175 I CB -0.444 37.562 38.000 0.009 0.000 1.055 175 I HN 0.389 nan 8.210 nan 0.000 0.418 176 L N 0.114 121.396 121.223 0.097 0.000 2.131 176 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 176 L C 2.281 179.268 176.870 0.195 0.000 1.087 176 L CA 1.384 56.279 54.840 0.092 0.000 0.767 176 L CB -0.194 41.803 42.059 -0.103 0.000 0.917 176 L HN 0.103 nan 8.230 nan 0.000 0.441 177 L N -1.310 120.021 121.223 0.180 0.000 2.079 177 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 177 L C 2.602 179.508 176.870 0.060 0.000 1.081 177 L CA 1.183 56.104 54.840 0.135 0.000 0.752 177 L CB -0.926 41.054 42.059 -0.133 0.000 0.896 177 L HN 0.416 nan 8.230 nan 0.000 0.433 178 H N -0.426 118.678 119.070 0.056 0.000 2.299 178 H HA -0.074 4.482 4.556 0.000 0.000 0.302 178 H C 2.307 177.666 175.328 0.052 0.000 1.078 178 H CA 1.475 57.548 56.048 0.041 0.000 1.323 178 H CB 0.051 29.838 29.762 0.042 0.000 1.381 178 H HN 0.356 nan 8.280 nan 0.000 0.498 179 A N 0.927 123.887 122.820 0.233 0.000 1.972 179 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 179 A C 2.154 179.833 177.584 0.158 0.000 1.169 179 A CA 1.256 53.418 52.037 0.208 0.000 0.635 179 A CB -0.777 18.381 19.000 0.264 0.000 0.810 179 A HN 0.355 nan 8.150 nan 0.000 0.446 180 F N 0.242 120.132 119.950 -0.100 0.000 2.293 180 F HA 0.046 4.573 4.527 -0.000 0.000 0.297 180 F C 2.233 177.908 175.800 -0.208 0.000 1.089 180 F CA 1.104 58.862 58.000 -0.403 0.000 1.377 180 F CB -0.231 38.501 39.000 -0.446 0.000 1.051 180 F HN 0.146 nan 8.300 nan 0.000 0.511 181 R N 1.366 121.698 120.500 -0.280 0.000 2.081 181 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 181 R C 2.225 178.346 176.300 -0.298 0.000 1.131 181 R CA 1.910 57.803 56.100 -0.345 0.000 0.960 181 R CB -0.946 29.238 30.300 -0.194 0.000 0.856 181 R HN 0.387 nan 8.270 nan 0.000 0.436 182 I N 0.525 120.996 120.570 -0.165 0.000 2.208 182 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 182 I C 2.556 178.593 176.117 -0.133 0.000 1.097 182 I CA 1.297 62.538 61.300 -0.099 0.000 1.363 182 I CB -0.429 37.561 38.000 -0.016 0.000 1.051 182 I HN 0.121 nan 8.210 nan 0.000 0.413 183 R N 1.619 122.012 120.500 -0.179 0.000 2.075 183 R HA 0.030 4.370 4.340 -0.000 0.000 0.226 183 R C 2.242 178.368 176.300 -0.290 0.000 1.114 183 R CA 1.581 57.587 56.100 -0.156 0.000 0.972 183 R CB -0.706 29.581 30.300 -0.022 0.000 0.869 183 R HN 0.288 nan 8.270 nan 0.000 0.437 184 A N -0.053 122.384 122.820 -0.637 0.000 1.940 184 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 184 A C 2.286 179.701 177.584 -0.282 0.000 1.176 184 A CA 1.704 53.404 52.037 -0.562 0.000 0.631 184 A CB -0.783 17.717 19.000 -0.834 0.000 0.814 184 A HN 0.166 nan 8.150 nan 0.000 0.446 185 V N -0.291 119.472 119.914 -0.252 0.000 2.231 185 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 185 V C 2.779 178.814 176.094 -0.098 0.000 1.054 185 V CA 2.667 64.879 62.300 -0.146 0.000 1.015 185 V CB -1.299 30.454 31.823 -0.117 0.000 0.638 185 V HN 0.629 nan 8.190 nan 0.000 0.444 186 T N 0.296 114.797 114.554 -0.089 0.000 2.635 186 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 186 T C 1.784 176.459 174.700 -0.041 0.000 1.040 186 T CA 2.195 64.263 62.100 -0.054 0.000 1.156 186 T CB -0.376 68.469 68.868 -0.038 0.000 0.863 186 T HN 0.334 nan 8.240 nan 0.000 0.430 187 I N 1.055 121.599 120.570 -0.044 0.000 2.151 187 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 187 I C 2.525 178.633 176.117 -0.014 0.000 1.080 187 I CA 1.770 63.061 61.300 -0.015 0.000 1.339 187 I CB -0.510 37.481 38.000 -0.014 0.000 1.039 187 I HN 0.245 nan 8.210 nan 0.000 0.409 188 D N 0.651 121.026 120.400 -0.042 0.000 2.182 188 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 188 D C 2.334 178.632 176.300 -0.003 0.000 0.986 188 D CA 1.302 55.286 54.000 -0.027 0.000 0.847 188 D CB 0.084 40.853 40.800 -0.051 0.000 0.942 188 D HN 0.179 nan 8.370 nan 0.000 0.467 189 R N -0.294 120.200 120.500 -0.010 0.000 2.066 189 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 189 R C 2.529 178.855 176.300 0.043 0.000 1.131 189 R CA 1.426 57.530 56.100 0.008 0.000 0.955 189 R CB -0.581 29.708 30.300 -0.020 0.000 0.851 189 R HN 0.273 nan 8.270 nan 0.000 0.432 190 V N -0.334 119.598 119.914 0.030 0.000 2.427 190 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 190 V C 1.996 178.165 176.094 0.125 0.000 1.051 190 V CA 1.555 63.901 62.300 0.076 0.000 1.048 190 V CB -0.357 31.491 31.823 0.041 0.000 0.666 190 V HN 0.236 nan 8.190 nan 0.000 0.456 191 M N 1.017 120.662 119.600 0.075 0.000 2.149 191 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 191 M C 2.589 178.934 176.300 0.075 0.000 1.064 191 M CA 2.366 57.708 55.300 0.069 0.000 1.102 191 M CB -0.532 32.092 32.600 0.042 0.000 1.369 191 M HN 0.687 nan 8.290 nan 0.000 0.408 192 S N -0.275 115.471 115.700 0.078 0.000 2.406 192 S HA -0.171 4.298 4.470 -0.000 0.000 0.228 192 S C 1.855 176.523 174.600 0.114 0.000 1.020 192 S CA 0.710 58.954 58.200 0.072 0.000 0.965 192 S CB -0.396 62.837 63.200 0.054 0.000 0.798 192 S HN 0.567 nan 8.310 nan 0.000 0.488 193 Y N 1.981 122.284 120.300 0.005 0.000 2.200 193 Y HA 0.147 4.697 4.550 -0.000 0.000 0.290 193 Y C 1.833 177.740 175.900 0.013 0.000 1.137 193 Y CA 1.474 59.580 58.100 0.009 0.000 1.163 193 Y CB -0.371 38.097 38.460 0.013 0.000 0.988 193 Y HN 0.232 nan 8.280 nan 0.000 0.518 194 L N 0.542 121.827 121.223 0.102 0.000 2.353 194 L HA -0.195 4.145 4.340 -0.000 0.000 0.220 194 L C 1.331 178.168 176.870 -0.054 0.000 1.133 194 L CA 0.876 55.708 54.840 -0.013 0.000 0.798 194 L CB -0.599 41.504 42.059 0.073 0.000 0.922 194 L HN 0.347 nan 8.230 nan 0.000 0.445 195 N N -0.198 118.481 118.700 -0.035 0.000 2.297 195 N HA 0.174 4.914 4.740 -0.000 0.000 0.204 195 N C 1.302 176.768 175.510 -0.073 0.000 1.036 195 N CA 1.023 54.050 53.050 -0.037 0.000 0.991 195 N CB -0.490 37.989 38.487 -0.014 0.000 1.198 195 N HN 0.191 nan 8.380 nan 0.000 0.515 196 A N -0.169 122.615 122.820 -0.060 0.000 5.318 196 A HA -0.167 4.153 4.320 -0.000 0.000 0.329 196 A C 0.478 178.019 177.584 -0.071 0.000 1.789 196 A CA 2.777 54.768 52.037 -0.076 0.000 0.711 196 A CB -1.979 16.927 19.000 -0.158 0.000 1.398 196 A HN 1.521 nan 8.150 nan 0.000 0.392 197 S N 0.000 115.643 115.700 -0.096 0.000 2.498 197 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 197 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 197 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 197 S HN 0.000 nan 8.310 nan 0.000 0.517