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 2a59_1_C DATA FIRST_RESID 13 DATA SEQUENCE LKGPELRILI VHARYNLQAI EPLVKGAVET MIEKHDVKLE NIDIESVPGS DATA SEQUENCE WELPQGIRAS IARNTYDAVI GIGVLIKGST MHFEYISEAV VHGLMRVGLD DATA SEQUENCE SGVPVILGLL TVLNEEQALY RAGLNGGHNH GNDWGSAAVE MGLKAL 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.997 176.870 0.212 0.000 1.165 13 L CA 0.000 54.927 54.840 0.145 0.000 0.813 13 L CB 0.000 42.134 42.059 0.126 0.000 0.961 14 K N 1.804 122.277 120.400 0.121 0.000 2.316 14 K HA 0.799 5.119 4.320 -0.000 0.000 0.251 14 K C -0.045 176.604 176.600 0.081 0.000 0.934 14 K CA -0.841 55.516 56.287 0.118 0.000 0.802 14 K CB 2.973 35.514 32.500 0.068 0.000 1.171 14 K HN 0.666 nan 8.250 nan 0.000 0.426 15 G N 2.616 111.466 108.800 0.083 0.000 4.332 15 G HA2 0.296 4.256 3.960 -0.000 0.000 0.321 15 G HA3 0.296 4.256 3.960 -0.000 0.000 0.321 15 G C -2.191 172.738 174.900 0.050 0.000 1.439 15 G CA -1.162 43.969 45.100 0.052 0.000 0.900 15 G HN 0.262 nan 8.290 nan 0.000 0.515 16 P HA -0.047 nan 4.420 nan 0.000 0.220 16 P C 1.264 178.582 177.300 0.030 0.000 1.148 16 P CA 1.050 64.171 63.100 0.036 0.000 0.803 16 P CB 0.530 32.247 31.700 0.028 0.000 0.782 17 E N -1.287 118.929 120.200 0.026 0.000 2.479 17 E HA 0.101 4.450 4.350 -0.000 0.000 0.193 17 E C 0.299 176.913 176.600 0.024 0.000 1.049 17 E CA -0.252 56.161 56.400 0.021 0.000 0.870 17 E CB -0.069 29.639 29.700 0.015 0.000 0.944 17 E HN 0.250 nan 8.360 nan 0.000 0.492 18 L N 1.940 123.182 121.223 0.032 0.000 2.453 18 L HA 0.156 4.496 4.340 -0.000 0.000 0.272 18 L C 0.512 177.415 176.870 0.056 0.000 1.182 18 L CA 0.207 55.071 54.840 0.040 0.000 0.858 18 L CB 0.441 42.522 42.059 0.038 0.000 1.120 18 L HN -0.070 nan 8.230 nan 0.000 0.474 19 R N 3.737 124.282 120.500 0.074 0.000 2.288 19 R HA 0.511 4.851 4.340 -0.000 0.000 0.326 19 R C -1.128 175.303 176.300 0.219 0.000 0.959 19 R CA -0.890 55.284 56.100 0.124 0.000 0.834 19 R CB 1.535 31.873 30.300 0.064 0.000 1.157 19 R HN 0.361 nan 8.270 nan 0.000 0.470 20 I N 3.455 124.140 120.570 0.192 0.000 2.441 20 I HA 0.288 4.458 4.170 -0.000 0.000 0.295 20 I C -0.605 175.530 176.117 0.030 0.000 0.994 20 I CA -0.885 60.487 61.300 0.119 0.000 1.144 20 I CB 1.746 39.779 38.000 0.055 0.000 1.314 20 I HN 0.355 nan 8.210 nan 0.000 0.445 21 L N 7.772 128.855 121.223 -0.233 0.000 2.329 21 L HA 0.677 5.017 4.340 -0.000 0.000 0.279 21 L C -1.116 175.612 176.870 -0.237 0.000 1.014 21 L CA -0.044 54.502 54.840 -0.491 0.000 0.814 21 L CB 1.050 42.361 42.059 -1.247 0.000 1.257 21 L HN 0.426 nan 8.230 nan 0.000 0.424 22 I N 5.715 126.200 120.570 -0.141 0.000 2.439 22 I HA 0.410 4.580 4.170 -0.000 0.000 0.285 22 I C -1.092 175.005 176.117 -0.033 0.000 1.021 22 I CA -0.761 60.511 61.300 -0.046 0.000 1.091 22 I CB 1.959 39.982 38.000 0.039 0.000 1.242 22 I HN 0.278 nan 8.210 nan 0.000 0.439 23 V N 5.926 125.810 119.914 -0.050 0.000 2.409 23 V HA 0.423 4.543 4.120 -0.000 0.000 0.291 23 V C -0.624 175.469 176.094 -0.001 0.000 1.020 23 V CA -0.608 61.649 62.300 -0.071 0.000 0.848 23 V CB 1.401 33.158 31.823 -0.110 0.000 0.990 23 V HN 0.835 nan 8.190 nan 0.000 0.430 24 H N 2.648 121.712 119.070 -0.010 0.000 2.747 24 H HA 0.918 5.474 4.556 -0.000 0.000 0.371 24 H C -0.226 175.121 175.328 0.032 0.000 1.161 24 H CA -0.299 55.758 56.048 0.014 0.000 1.167 24 H CB 1.642 31.427 29.762 0.038 0.000 1.732 24 H HN 0.749 nan 8.280 nan 0.000 0.544 25 A N 1.641 124.561 122.820 0.166 0.000 2.240 25 A HA 0.469 4.789 4.320 -0.000 0.000 0.292 25 A C 0.705 178.461 177.584 0.288 0.000 1.121 25 A CA -0.844 51.281 52.037 0.145 0.000 0.851 25 A CB 0.533 19.621 19.000 0.147 0.000 1.167 25 A HN 0.889 nan 8.150 nan 0.000 0.503 26 R N -1.541 119.109 120.500 0.250 0.000 2.437 26 R HA 0.143 4.483 4.340 -0.000 0.000 0.257 26 R C -1.038 175.388 176.300 0.210 0.000 0.927 26 R CA -0.039 56.202 56.100 0.235 0.000 1.078 26 R CB 0.206 30.599 30.300 0.155 0.000 1.161 26 R HN 0.680 nan 8.270 nan 0.000 0.529 27 Y N 2.152 122.514 120.300 0.103 0.000 2.346 27 Y HA 0.042 4.591 4.550 -0.000 0.000 0.330 27 Y C 0.608 176.559 175.900 0.085 0.000 1.178 27 Y CA -0.042 58.112 58.100 0.089 0.000 1.331 27 Y CB 0.623 39.142 38.460 0.098 0.000 1.253 27 Y HN 0.151 nan 8.280 nan 0.000 0.529 28 N N 2.804 121.603 118.700 0.164 0.000 2.738 28 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 28 N C 0.682 176.247 175.510 0.092 0.000 1.047 28 N CA 0.382 53.506 53.050 0.123 0.000 0.707 28 N CB -1.013 37.569 38.487 0.159 0.000 0.937 28 N HN 0.607 nan 8.380 nan 0.000 0.545 29 L N 0.995 122.257 121.223 0.065 0.000 2.189 29 L HA -0.206 4.134 4.340 -0.000 0.000 0.214 29 L C 2.510 179.393 176.870 0.023 0.000 1.097 29 L CA 1.849 56.716 54.840 0.046 0.000 0.764 29 L CB -0.133 41.946 42.059 0.033 0.000 0.900 29 L HN 0.329 nan 8.230 nan 0.000 0.436 30 Q N -1.055 118.759 119.800 0.023 0.000 2.181 30 Q HA -0.143 4.197 4.340 -0.000 0.000 0.205 30 Q C 2.218 178.225 176.000 0.013 0.000 0.980 30 Q CA 1.704 57.515 55.803 0.013 0.000 0.862 30 Q CB -0.679 28.068 28.738 0.016 0.000 0.905 30 Q HN 0.595 nan 8.270 nan 0.000 0.429 31 A N 0.429 123.266 122.820 0.029 0.000 1.997 31 A HA 0.098 4.418 4.320 -0.000 0.000 0.212 31 A C 2.156 179.756 177.584 0.027 0.000 1.178 31 A CA 0.087 52.142 52.037 0.029 0.000 0.698 31 A CB -0.220 18.811 19.000 0.052 0.000 0.842 31 A HN 0.217 nan 8.150 nan 0.000 0.458 32 I N -0.198 120.392 120.570 0.033 0.000 2.252 32 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 32 I C 2.435 178.514 176.117 -0.063 0.000 1.102 32 I CA 1.392 62.699 61.300 0.012 0.000 1.385 32 I CB -0.383 37.633 38.000 0.028 0.000 1.064 32 I HN 0.419 nan 8.210 nan 0.000 0.414 33 E N 0.747 120.903 120.200 -0.074 0.000 2.049 33 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 33 E C -0.527 176.032 176.600 -0.067 0.000 1.007 33 E CA 1.611 57.957 56.400 -0.091 0.000 0.809 33 E CB -1.078 28.587 29.700 -0.059 0.000 0.749 33 E HN 0.426 nan 8.360 nan 0.000 0.450 34 P HA -0.169 nan 4.420 nan 0.000 0.216 34 P C 1.237 178.494 177.300 -0.073 0.000 1.150 34 P CA 1.135 64.199 63.100 -0.060 0.000 0.837 34 P CB 0.010 31.673 31.700 -0.061 0.000 0.786 35 L N -1.327 119.863 121.223 -0.054 0.000 2.017 35 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 35 L C 2.375 179.250 176.870 0.009 0.000 1.073 35 L CA 1.392 56.210 54.840 -0.037 0.000 0.745 35 L CB -1.188 40.930 42.059 0.098 0.000 0.894 35 L HN -0.129 nan 8.230 nan 0.000 0.432 36 V N -0.341 119.572 119.914 -0.002 0.000 2.295 36 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 36 V C 2.550 178.641 176.094 -0.005 0.000 1.049 36 V CA 1.697 63.997 62.300 -0.000 0.000 1.024 36 V CB -0.519 31.248 31.823 -0.092 0.000 0.648 36 V HN 0.310 nan 8.190 nan 0.000 0.447 37 K N 0.970 121.352 120.400 -0.031 0.000 2.001 37 K HA -0.148 4.172 4.320 -0.000 0.000 0.214 37 K C 2.183 178.767 176.600 -0.027 0.000 1.050 37 K CA 1.823 58.094 56.287 -0.027 0.000 0.934 37 K CB -1.372 31.106 32.500 -0.037 0.000 0.718 37 K HN 0.480 nan 8.250 nan 0.000 0.443 38 G N 0.023 108.790 108.800 -0.055 0.000 2.469 38 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 38 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 38 G C 1.611 176.486 174.900 -0.042 0.000 1.150 38 G CA 1.345 46.398 45.100 -0.078 0.000 0.763 38 G HN 0.421 nan 8.290 nan 0.000 0.561 39 A N 0.054 122.869 122.820 -0.008 0.000 1.858 39 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 39 A C 2.649 180.267 177.584 0.055 0.000 1.190 39 A CA 2.073 54.141 52.037 0.053 0.000 0.617 39 A CB -0.816 18.261 19.000 0.128 0.000 0.827 39 A HN 0.291 nan 8.150 nan 0.000 0.443 40 V N 0.022 119.963 119.914 0.044 0.000 2.255 40 V HA -0.309 3.810 4.120 -0.000 0.000 0.247 40 V C 2.449 178.567 176.094 0.040 0.000 1.051 40 V CA 2.448 64.774 62.300 0.044 0.000 1.018 40 V CB -1.044 30.799 31.823 0.034 0.000 0.641 40 V HN 0.648 nan 8.190 nan 0.000 0.445 41 E N -0.116 120.097 120.200 0.022 0.000 2.070 41 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 41 E C 2.310 178.926 176.600 0.027 0.000 1.004 41 E CA 2.019 58.428 56.400 0.015 0.000 0.805 41 E CB -0.335 29.363 29.700 -0.004 0.000 0.744 41 E HN 0.603 nan 8.360 nan 0.000 0.451 42 T N 0.889 115.466 114.554 0.038 0.000 2.684 42 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 42 T C 1.885 176.682 174.700 0.161 0.000 1.036 42 T CA 1.315 63.457 62.100 0.070 0.000 1.148 42 T CB -0.150 68.769 68.868 0.085 0.000 0.863 42 T HN 0.148 nan 8.240 nan 0.000 0.436 43 M N 0.152 119.859 119.600 0.180 0.000 2.080 43 M HA -0.053 4.427 4.480 -0.000 0.000 0.260 43 M C 2.283 178.680 176.300 0.163 0.000 1.068 43 M CA 1.719 57.155 55.300 0.227 0.000 1.109 43 M CB -0.577 32.093 32.600 0.116 0.000 1.342 43 M HN 0.233 nan 8.290 nan 0.000 0.405 44 I N -0.108 120.515 120.570 0.089 0.000 2.133 44 I HA -0.275 3.895 4.170 -0.000 0.000 0.238 44 I C 2.222 178.355 176.117 0.026 0.000 1.074 44 I CA 1.594 62.926 61.300 0.054 0.000 1.342 44 I CB -0.399 37.623 38.000 0.036 0.000 1.053 44 I HN 0.328 nan 8.210 nan 0.000 0.404 45 E N 0.414 120.618 120.200 0.006 0.000 2.107 45 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 45 E C 1.957 178.510 176.600 -0.079 0.000 0.982 45 E CA 0.826 57.210 56.400 -0.027 0.000 0.809 45 E CB 0.144 29.829 29.700 -0.026 0.000 0.756 45 E HN 0.258 nan 8.360 nan 0.000 0.459 46 K N -0.182 120.130 120.400 -0.146 0.000 2.334 46 K HA 0.064 4.383 4.320 -0.000 0.000 0.195 46 K C 0.735 176.994 176.600 -0.568 0.000 1.045 46 K CA 0.756 56.821 56.287 -0.370 0.000 1.004 46 K CB 0.331 32.522 32.500 -0.515 0.000 0.837 46 K HN 0.267 nan 8.250 nan 0.000 0.510 47 H N 0.027 119.103 119.070 0.010 0.000 2.923 47 H HA 0.138 4.694 4.556 -0.000 0.000 0.268 47 H C -0.767 174.570 175.328 0.014 0.000 1.148 47 H CA -0.355 55.701 56.048 0.013 0.000 1.146 47 H CB 0.650 30.423 29.762 0.018 0.000 1.607 47 H HN -0.004 nan 8.280 nan 0.000 0.566 48 D N 0.295 120.737 120.400 0.069 0.000 2.837 48 D HA -0.149 4.491 4.640 -0.000 0.000 0.230 48 D C -0.389 175.950 176.300 0.064 0.000 1.152 48 D CA 0.428 54.459 54.000 0.051 0.000 0.736 48 D CB -1.663 39.160 40.800 0.038 0.000 1.084 48 D HN 0.186 nan 8.370 nan 0.000 0.429 49 V N 0.134 120.097 119.914 0.082 0.000 2.649 49 V HA 0.094 4.214 4.120 -0.000 0.000 0.292 49 V C 1.096 177.223 176.094 0.054 0.000 1.055 49 V CA -0.130 62.213 62.300 0.071 0.000 1.023 49 V CB 1.436 33.308 31.823 0.080 0.000 0.992 49 V HN -0.025 nan 8.190 nan 0.000 0.480 50 K N 3.674 124.102 120.400 0.047 0.000 2.227 50 K HA 0.312 4.632 4.320 -0.000 0.000 0.280 50 K C 0.968 177.593 176.600 0.042 0.000 1.041 50 K CA -0.376 55.934 56.287 0.039 0.000 0.905 50 K CB 1.282 33.801 32.500 0.032 0.000 1.068 50 K HN 0.565 nan 8.250 nan 0.000 0.470 51 L N 2.748 123.994 121.223 0.037 0.000 2.051 51 L HA -0.323 4.017 4.340 -0.000 0.000 0.214 51 L C 1.284 178.179 176.870 0.042 0.000 1.076 51 L CA 1.847 56.709 54.840 0.038 0.000 0.758 51 L CB 0.024 42.101 42.059 0.031 0.000 0.890 51 L HN 0.690 nan 8.230 nan 0.000 0.433 52 E N -0.458 119.764 120.200 0.037 0.000 2.265 52 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 52 E C 1.290 177.919 176.600 0.047 0.000 0.996 52 E CA 1.229 57.651 56.400 0.037 0.000 0.832 52 E CB -0.320 29.397 29.700 0.028 0.000 0.756 52 E HN 0.614 nan 8.360 nan 0.000 0.491 53 N N 0.046 118.777 118.700 0.052 0.000 2.314 53 N HA 0.163 4.903 4.740 -0.000 0.000 0.200 53 N C -0.581 174.987 175.510 0.097 0.000 1.135 53 N CA -0.088 53.002 53.050 0.066 0.000 0.835 53 N CB 0.427 38.947 38.487 0.055 0.000 0.989 53 N HN 0.082 nan 8.380 nan 0.000 0.478 54 I N 0.949 121.572 120.570 0.088 0.000 2.382 54 I HA 0.210 4.380 4.170 -0.000 0.000 0.285 54 I C -0.897 175.275 176.117 0.092 0.000 1.007 54 I CA -0.789 60.565 61.300 0.090 0.000 1.142 54 I CB 1.288 39.327 38.000 0.066 0.000 1.289 54 I HN -0.129 nan 8.210 nan 0.000 0.453 55 D N 7.591 128.058 120.400 0.111 0.000 2.177 55 D HA 0.532 5.172 4.640 -0.000 0.000 0.247 55 D C -0.206 176.114 176.300 0.034 0.000 1.063 55 D CA -0.025 54.032 54.000 0.094 0.000 0.867 55 D CB 2.437 43.338 40.800 0.168 0.000 1.168 55 D HN 0.304 nan 8.370 nan 0.000 0.445 56 I N 2.333 122.931 120.570 0.047 0.000 2.411 56 I HA 0.158 4.327 4.170 -0.000 0.000 0.284 56 I C 0.258 176.396 176.117 0.036 0.000 1.012 56 I CA -0.681 60.654 61.300 0.057 0.000 1.119 56 I CB 1.245 39.306 38.000 0.101 0.000 1.261 56 I HN 0.035 nan 8.210 nan 0.000 0.448 57 E N 4.459 124.648 120.200 -0.019 0.000 2.243 57 E HA 0.683 5.033 4.350 -0.000 0.000 0.260 57 E C -0.588 175.885 176.600 -0.213 0.000 0.985 57 E CA -0.612 55.745 56.400 -0.072 0.000 0.858 57 E CB 2.432 32.087 29.700 -0.076 0.000 1.210 57 E HN 0.586 nan 8.360 nan 0.000 0.411 58 S N -1.044 114.499 115.700 -0.262 0.000 2.618 58 S HA 0.729 5.199 4.470 -0.000 0.000 0.277 58 S C -0.536 173.933 174.600 -0.218 0.000 1.138 58 S CA -0.705 57.205 58.200 -0.482 0.000 0.844 58 S CB 1.389 64.229 63.200 -0.601 0.000 1.127 58 S HN 0.466 nan 8.310 nan 0.000 0.474 59 V N -2.232 117.579 119.914 -0.171 0.000 3.130 59 V HA 0.691 4.811 4.120 -0.000 0.000 0.310 59 V C -2.636 173.471 176.094 0.022 0.000 1.158 59 V CA -2.321 59.950 62.300 -0.048 0.000 1.029 59 V CB 0.810 32.614 31.823 -0.032 0.000 1.057 59 V HN 0.622 nan 8.190 nan 0.000 0.436 60 P HA 0.117 nan 4.420 nan 0.000 0.210 60 P C 0.621 178.067 177.300 0.243 0.000 1.185 60 P CA 2.186 65.378 63.100 0.153 0.000 0.924 60 P CB -0.050 31.743 31.700 0.155 0.000 0.786 61 G N -2.808 106.107 108.800 0.192 0.000 2.818 61 G HA2 0.336 4.296 3.960 -0.000 0.000 0.286 61 G HA3 0.336 4.296 3.960 -0.000 0.000 0.286 61 G C 0.648 175.595 174.900 0.077 0.000 1.364 61 G CA -0.172 45.005 45.100 0.129 0.000 0.938 61 G HN -0.126 nan 8.290 nan 0.000 0.490 62 S N -0.632 115.084 115.700 0.025 0.000 2.419 62 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 62 S C 1.561 176.181 174.600 0.034 0.000 1.019 62 S CA 1.239 59.448 58.200 0.015 0.000 0.982 62 S CB -0.267 62.926 63.200 -0.010 0.000 0.789 62 S HN 0.608 nan 8.310 nan 0.000 0.490 63 W N 2.313 123.560 121.300 -0.089 0.000 2.374 63 W HA -0.142 4.517 4.660 -0.000 0.000 0.288 63 W C 1.035 177.526 176.519 -0.048 0.000 1.218 63 W CA 1.369 58.671 57.345 -0.072 0.000 1.245 63 W CB -0.137 29.285 29.460 -0.064 0.000 1.126 63 W HN 0.298 nan 8.180 nan 0.000 0.545 64 E N 0.497 120.717 120.200 0.035 0.000 2.427 64 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 64 E C 1.854 178.384 176.600 -0.116 0.000 1.028 64 E CA 0.311 56.684 56.400 -0.046 0.000 0.864 64 E CB -0.608 29.124 29.700 0.053 0.000 0.813 64 E HN 0.073 nan 8.360 nan 0.000 0.514 65 L N 0.965 122.116 121.223 -0.120 0.000 1.971 65 L HA -0.168 4.172 4.340 -0.000 0.000 0.215 65 L C -0.802 175.973 176.870 -0.158 0.000 1.072 65 L CA 2.179 56.945 54.840 -0.125 0.000 0.758 65 L CB -1.451 40.539 42.059 -0.116 0.000 0.889 65 L HN 0.141 nan 8.230 nan 0.000 0.433 66 P HA -0.191 nan 4.420 nan 0.000 0.215 66 P C 1.579 178.778 177.300 -0.170 0.000 1.153 66 P CA 1.430 64.410 63.100 -0.201 0.000 0.853 66 P CB -0.080 31.462 31.700 -0.263 0.000 0.788 67 Q N -1.005 118.680 119.800 -0.192 0.000 2.079 67 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 67 Q C 2.440 178.387 176.000 -0.089 0.000 0.974 67 Q CA 1.612 57.335 55.803 -0.133 0.000 0.840 67 Q CB -1.138 27.521 28.738 -0.131 0.000 0.898 67 Q HN 0.272 nan 8.270 nan 0.000 0.430 68 G N 1.471 110.217 108.800 -0.090 0.000 2.421 68 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 68 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 68 G C 1.467 176.323 174.900 -0.072 0.000 1.171 68 G CA 0.584 45.643 45.100 -0.070 0.000 0.775 68 G HN 0.202 nan 8.290 nan 0.000 0.543 69 I N 0.129 120.643 120.570 -0.092 0.000 2.226 69 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 69 I C 2.852 178.932 176.117 -0.062 0.000 1.100 69 I CA 1.199 62.443 61.300 -0.093 0.000 1.374 69 I CB -0.231 37.703 38.000 -0.109 0.000 1.057 69 I HN 0.123 nan 8.210 nan 0.000 0.413 70 R N 1.244 121.707 120.500 -0.061 0.000 2.081 70 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 70 R C 2.371 178.661 176.300 -0.017 0.000 1.131 70 R CA 1.691 57.767 56.100 -0.040 0.000 0.960 70 R CB -0.261 30.008 30.300 -0.053 0.000 0.856 70 R HN 0.357 nan 8.270 nan 0.000 0.436 71 A N 0.251 123.059 122.820 -0.020 0.000 1.883 71 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 71 A C 2.250 179.848 177.584 0.022 0.000 1.186 71 A CA 2.005 54.041 52.037 -0.002 0.000 0.624 71 A CB -0.638 18.358 19.000 -0.007 0.000 0.822 71 A HN 0.442 nan 8.150 nan 0.000 0.444 72 S N -0.113 115.602 115.700 0.026 0.000 2.368 72 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 72 S C 1.764 176.462 174.600 0.164 0.000 1.030 72 S CA 1.272 59.524 58.200 0.088 0.000 0.999 72 S CB -0.365 62.859 63.200 0.038 0.000 0.844 72 S HN 0.447 nan 8.310 nan 0.000 0.459 73 I N 1.982 122.619 120.570 0.111 0.000 2.423 73 I HA -0.165 4.005 4.170 -0.000 0.000 0.254 73 I C 2.456 178.627 176.117 0.089 0.000 1.151 73 I CA 0.951 62.334 61.300 0.137 0.000 1.421 73 I CB -1.670 36.367 38.000 0.061 0.000 1.079 73 I HN 0.233 nan 8.210 nan 0.000 0.431 74 A N 0.263 123.116 122.820 0.055 0.000 1.935 74 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 74 A C 2.427 180.026 177.584 0.025 0.000 1.178 74 A CA 0.542 52.596 52.037 0.029 0.000 0.640 74 A CB -0.196 18.813 19.000 0.016 0.000 0.825 74 A HN 0.189 nan 8.150 nan 0.000 0.447 75 R N 0.410 120.935 120.500 0.041 0.000 2.082 75 R HA -0.008 4.332 4.340 -0.000 0.000 0.228 75 R C 0.111 176.408 176.300 -0.005 0.000 1.140 75 R CA 1.139 57.255 56.100 0.028 0.000 0.920 75 R CB -0.789 29.541 30.300 0.051 0.000 0.828 75 R HN 0.514 nan 8.270 nan 0.000 0.430 76 N N -0.358 118.335 118.700 -0.012 0.000 2.813 76 N HA 0.210 4.950 4.740 -0.000 0.000 0.320 76 N C -0.635 174.711 175.510 -0.274 0.000 1.315 76 N CA -0.300 52.637 53.050 -0.188 0.000 0.871 76 N CB 0.790 39.062 38.487 -0.358 0.000 1.241 76 N HN -0.121 nan 8.380 nan 0.000 0.602 77 T N 0.788 115.066 114.554 -0.460 0.000 2.792 77 T HA 0.561 4.911 4.350 -0.000 0.000 0.280 77 T C -1.128 173.254 174.700 -0.530 0.000 0.990 77 T CA -0.218 61.683 62.100 -0.331 0.000 0.960 77 T CB 0.148 68.909 68.868 -0.178 0.000 0.939 77 T HN 0.218 nan 8.240 nan 0.000 0.439 78 Y N 0.518 120.814 120.300 -0.007 0.000 2.576 78 Y HA 0.381 4.931 4.550 -0.000 0.000 0.346 78 Y C 1.054 176.949 175.900 -0.008 0.000 1.018 78 Y CA -1.182 56.914 58.100 -0.006 0.000 1.050 78 Y CB 1.523 39.978 38.460 -0.008 0.000 1.280 78 Y HN 0.543 nan 8.280 nan 0.000 0.474 79 D N 0.759 121.259 120.400 0.166 0.000 2.301 79 D HA 0.327 4.967 4.640 -0.000 0.000 0.206 79 D C 0.030 176.370 176.300 0.066 0.000 0.979 79 D CA 0.797 54.847 54.000 0.083 0.000 0.874 79 D CB 0.706 41.539 40.800 0.055 0.000 0.968 79 D HN 0.485 nan 8.370 nan 0.000 0.510 80 A N 0.223 123.089 122.820 0.078 0.000 2.608 80 A HA 0.523 4.843 4.320 -0.000 0.000 0.292 80 A C -1.650 175.922 177.584 -0.019 0.000 1.066 80 A CA -0.599 51.451 52.037 0.022 0.000 0.676 80 A CB 1.912 20.914 19.000 0.005 0.000 1.277 80 A HN -0.049 nan 8.150 nan 0.000 0.413 81 V N 1.687 121.564 119.914 -0.062 0.000 2.925 81 V HA 0.820 4.940 4.120 -0.000 0.000 0.311 81 V C -1.533 174.501 176.094 -0.101 0.000 1.104 81 V CA -0.787 61.440 62.300 -0.123 0.000 0.954 81 V CB 1.735 33.457 31.823 -0.168 0.000 1.022 81 V HN 0.801 nan 8.190 nan 0.000 0.427 82 I N 5.438 125.949 120.570 -0.098 0.000 2.389 82 I HA 0.577 4.747 4.170 -0.000 0.000 0.288 82 I C 0.640 176.690 176.117 -0.111 0.000 0.999 82 I CA -0.572 60.672 61.300 -0.094 0.000 1.129 82 I CB 1.811 39.802 38.000 -0.016 0.000 1.288 82 I HN 0.791 nan 8.210 nan 0.000 0.444 83 G N 7.545 116.245 108.800 -0.167 0.000 2.329 83 G HA2 0.687 4.647 3.960 -0.000 0.000 0.309 83 G HA3 0.687 4.647 3.960 -0.000 0.000 0.309 83 G C -0.598 174.193 174.900 -0.182 0.000 1.110 83 G CA -0.316 44.693 45.100 -0.152 0.000 0.923 83 G HN 0.504 nan 8.290 nan 0.000 0.430 84 I N 2.111 122.642 120.570 -0.065 0.000 2.436 84 I HA 0.681 4.851 4.170 -0.000 0.000 0.289 84 I C 0.464 176.612 176.117 0.051 0.000 1.010 84 I CA -0.593 60.695 61.300 -0.019 0.000 1.098 84 I CB 2.323 40.400 38.000 0.128 0.000 1.266 84 I HN 0.619 nan 8.210 nan 0.000 0.434 85 G N 4.514 113.332 108.800 0.031 0.000 2.698 85 G HA2 0.629 4.589 3.960 -0.000 0.000 0.293 85 G HA3 0.629 4.589 3.960 -0.000 0.000 0.293 85 G C -1.919 173.033 174.900 0.087 0.000 1.437 85 G CA -0.408 44.734 45.100 0.070 0.000 0.852 85 G HN 0.270 nan 8.290 nan 0.000 0.499 86 V N 1.114 121.099 119.914 0.118 0.000 2.443 86 V HA 0.493 4.613 4.120 -0.000 0.000 0.293 86 V C -0.392 175.787 176.094 0.142 0.000 1.021 86 V CA -0.490 61.889 62.300 0.132 0.000 0.848 86 V CB 1.277 33.185 31.823 0.142 0.000 0.998 86 V HN 0.604 nan 8.190 nan 0.000 0.424 87 L N 6.181 127.502 121.223 0.163 0.000 2.296 87 L HA 0.635 4.975 4.340 -0.000 0.000 0.286 87 L C -0.566 176.514 176.870 0.350 0.000 1.023 87 L CA -0.251 54.734 54.840 0.242 0.000 0.812 87 L CB 1.699 43.874 42.059 0.194 0.000 1.223 87 L HN 0.475 nan 8.230 nan 0.000 0.421 88 I N 3.402 124.118 120.570 0.242 0.000 2.474 88 I HA 0.323 4.493 4.170 -0.000 0.000 0.294 88 I C 0.130 176.121 176.117 -0.209 0.000 1.005 88 I CA -1.087 60.222 61.300 0.014 0.000 1.113 88 I CB 1.752 39.771 38.000 0.031 0.000 1.289 88 I HN 0.437 nan 8.210 nan 0.000 0.436 89 K N 3.862 123.799 120.400 -0.773 0.000 2.484 89 K HA 0.185 4.505 4.320 -0.000 0.000 0.280 89 K C 0.112 176.555 176.600 -0.262 0.000 1.013 89 K CA 0.251 56.024 56.287 -0.858 0.000 1.029 89 K CB 0.812 32.810 32.500 -0.837 0.000 0.902 89 K HN 0.899 nan 8.250 nan 0.000 0.481 90 G N 1.347 110.095 108.800 -0.086 0.000 3.039 90 G HA2 0.155 4.115 3.960 -0.000 0.000 0.159 90 G HA3 0.155 4.115 3.960 -0.000 0.000 0.159 90 G C 0.408 175.304 174.900 -0.007 0.000 1.284 90 G CA -0.337 44.759 45.100 -0.007 0.000 0.996 90 G HN 0.526 nan 8.290 nan 0.000 0.592 91 S N -0.689 115.021 115.700 0.017 0.000 2.524 91 S HA 0.148 4.618 4.470 -0.000 0.000 0.216 91 S C 1.271 175.891 174.600 0.034 0.000 0.987 91 S CA 0.785 58.993 58.200 0.014 0.000 0.909 91 S CB -0.027 63.178 63.200 0.009 0.000 0.781 91 S HN 0.933 nan 8.310 nan 0.000 0.521 92 T N -1.062 113.530 114.554 0.063 0.000 2.844 92 T HA 0.437 4.787 4.350 -0.000 0.000 0.274 92 T C 0.805 175.584 174.700 0.131 0.000 0.991 92 T CA -0.741 61.413 62.100 0.090 0.000 0.983 92 T CB 0.540 69.462 68.868 0.090 0.000 1.310 92 T HN -0.153 nan 8.240 nan 0.000 0.596 93 M N 0.104 119.800 119.600 0.160 0.000 2.561 93 M HA 0.117 4.597 4.480 -0.000 0.000 0.238 93 M C 1.636 178.038 176.300 0.171 0.000 1.131 93 M CA 0.530 55.907 55.300 0.128 0.000 1.046 93 M CB -1.775 30.943 32.600 0.198 0.000 1.532 93 M HN 0.872 nan 8.290 nan 0.000 0.497 94 H N 0.766 119.917 119.070 0.136 0.000 2.289 94 H HA -0.257 4.299 4.556 -0.000 0.000 0.294 94 H C 1.741 177.134 175.328 0.109 0.000 1.095 94 H CA 2.649 58.774 56.048 0.128 0.000 1.256 94 H CB -0.337 29.479 29.762 0.089 0.000 1.359 94 H HN 0.343 nan 8.280 nan 0.000 0.487 95 F N 1.338 121.295 119.950 0.012 0.000 2.095 95 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 95 F C 2.151 177.877 175.800 -0.125 0.000 1.104 95 F CA 2.009 59.970 58.000 -0.065 0.000 1.232 95 F CB -0.312 38.678 39.000 -0.016 0.000 0.987 95 F HN 0.200 nan 8.300 nan 0.000 0.475 96 E N -0.362 119.701 120.200 -0.228 0.000 2.051 96 E HA -0.216 4.133 4.350 -0.000 0.000 0.192 96 E C 2.014 178.328 176.600 -0.476 0.000 0.991 96 E CA 2.132 58.259 56.400 -0.455 0.000 0.799 96 E CB -0.708 28.717 29.700 -0.458 0.000 0.748 96 E HN 0.555 nan 8.360 nan 0.000 0.449 97 Y N 0.123 120.358 120.300 -0.108 0.000 2.200 97 Y HA -0.049 4.501 4.550 -0.000 0.000 0.290 97 Y C 2.114 177.957 175.900 -0.096 0.000 1.137 97 Y CA 0.589 58.639 58.100 -0.085 0.000 1.163 97 Y CB -0.433 37.992 38.460 -0.057 0.000 0.988 97 Y HN 0.038 nan 8.280 nan 0.000 0.518 98 I N -1.105 119.416 120.570 -0.081 0.000 2.226 98 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 98 I C 2.316 178.394 176.117 -0.065 0.000 1.100 98 I CA 1.362 62.635 61.300 -0.044 0.000 1.374 98 I CB -0.544 37.324 38.000 -0.219 0.000 1.057 98 I HN 0.094 nan 8.210 nan 0.000 0.413 99 S N 0.266 115.805 115.700 -0.269 0.000 2.353 99 S HA -0.278 4.192 4.470 -0.000 0.000 0.222 99 S C 1.963 176.471 174.600 -0.153 0.000 1.035 99 S CA 1.706 59.722 58.200 -0.307 0.000 1.025 99 S CB -0.369 62.461 63.200 -0.617 0.000 0.902 99 S HN 0.459 nan 8.310 nan 0.000 0.440 100 E N 0.884 121.026 120.200 -0.097 0.000 2.085 100 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 100 E C 2.141 178.833 176.600 0.153 0.000 0.994 100 E CA 1.072 57.501 56.400 0.048 0.000 0.801 100 E CB -0.220 29.535 29.700 0.092 0.000 0.743 100 E HN 0.483 nan 8.360 nan 0.000 0.453 101 A N 0.306 123.201 122.820 0.125 0.000 1.930 101 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 101 A C 2.344 179.923 177.584 -0.009 0.000 1.175 101 A CA 1.154 53.264 52.037 0.121 0.000 0.627 101 A CB -0.381 18.778 19.000 0.265 0.000 0.815 101 A HN 0.215 nan 8.150 nan 0.000 0.443 102 V N -0.539 119.348 119.914 -0.046 0.000 2.379 102 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 102 V C 2.554 178.569 176.094 -0.132 0.000 1.044 102 V CA 1.770 63.989 62.300 -0.136 0.000 1.036 102 V CB -0.551 31.205 31.823 -0.111 0.000 0.664 102 V HN 0.357 nan 8.190 nan 0.000 0.453 103 V N -0.446 119.394 119.914 -0.123 0.000 2.295 103 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 103 V C 2.434 178.404 176.094 -0.207 0.000 1.049 103 V CA 2.012 64.203 62.300 -0.182 0.000 1.024 103 V CB -0.862 30.831 31.823 -0.217 0.000 0.648 103 V HN 0.606 nan 8.190 nan 0.000 0.447 104 H N 0.197 119.214 119.070 -0.089 0.000 2.387 104 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 104 H C 2.396 177.664 175.328 -0.100 0.000 1.090 104 H CA 1.680 57.681 56.048 -0.078 0.000 1.332 104 H CB -0.555 29.173 29.762 -0.058 0.000 1.386 104 H HN 0.496 nan 8.280 nan 0.000 0.516 105 G N 0.943 109.725 108.800 -0.030 0.000 2.421 105 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 105 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 105 G C 1.952 176.782 174.900 -0.116 0.000 1.171 105 G CA 0.562 45.596 45.100 -0.110 0.000 0.775 105 G HN 0.250 nan 8.290 nan 0.000 0.543 106 L N -0.560 120.585 121.223 -0.131 0.000 2.046 106 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 106 L C 2.820 179.627 176.870 -0.106 0.000 1.077 106 L CA 1.390 56.152 54.840 -0.130 0.000 0.747 106 L CB -0.343 41.627 42.059 -0.149 0.000 0.896 106 L HN 0.276 nan 8.230 nan 0.000 0.432 107 M N -0.019 119.520 119.600 -0.102 0.000 2.117 107 M HA -0.203 4.277 4.480 -0.000 0.000 0.262 107 M C 2.360 178.628 176.300 -0.054 0.000 1.065 107 M CA 1.711 56.962 55.300 -0.082 0.000 1.114 107 M CB -0.436 32.110 32.600 -0.090 0.000 1.361 107 M HN 0.014 nan 8.290 nan 0.000 0.408 108 R N -0.670 119.804 120.500 -0.043 0.000 2.073 108 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 108 R C 1.863 178.137 176.300 -0.044 0.000 1.134 108 R CA 2.066 58.146 56.100 -0.033 0.000 0.952 108 R CB -0.615 29.667 30.300 -0.030 0.000 0.850 108 R HN 0.351 nan 8.270 nan 0.000 0.433 109 V N 0.608 120.486 119.914 -0.060 0.000 2.332 109 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 109 V C 2.409 178.475 176.094 -0.047 0.000 1.055 109 V CA 2.146 64.411 62.300 -0.058 0.000 1.038 109 V CB -0.928 30.849 31.823 -0.077 0.000 0.651 109 V HN 0.709 nan 8.190 nan 0.000 0.450 110 G N -0.624 108.144 108.800 -0.052 0.000 2.402 110 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 110 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 110 G C 1.566 176.448 174.900 -0.031 0.000 1.162 110 G CA 0.761 45.835 45.100 -0.043 0.000 0.777 110 G HN 0.458 nan 8.290 nan 0.000 0.539 111 L N 0.334 121.539 121.223 -0.030 0.000 2.093 111 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 111 L C 2.491 179.350 176.870 -0.018 0.000 1.085 111 L CA 1.015 55.842 54.840 -0.021 0.000 0.755 111 L CB -0.362 41.686 42.059 -0.019 0.000 0.904 111 L HN 0.093 nan 8.230 nan 0.000 0.435 112 D N -0.276 120.112 120.400 -0.020 0.000 2.097 112 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 112 D C 2.396 178.688 176.300 -0.014 0.000 0.989 112 D CA 1.807 55.796 54.000 -0.017 0.000 0.827 112 D CB -0.055 40.732 40.800 -0.021 0.000 0.966 112 D HN 0.299 nan 8.370 nan 0.000 0.456 113 S N -1.251 114.440 115.700 -0.014 0.000 2.446 113 S HA 0.178 4.648 4.470 -0.000 0.000 0.225 113 S C 1.873 176.471 174.600 -0.003 0.000 1.016 113 S CA 1.062 59.258 58.200 -0.007 0.000 0.943 113 S CB 0.352 63.550 63.200 -0.003 0.000 0.786 113 S HN 0.339 nan 8.310 nan 0.000 0.508 114 G N 0.292 109.088 108.800 -0.007 0.000 2.179 114 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 114 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 114 G C 0.031 174.931 174.900 -0.001 0.000 0.977 114 G CA 0.113 45.210 45.100 -0.005 0.000 0.641 114 G HN 0.780 nan 8.290 nan 0.000 0.533 115 V N 1.971 121.886 119.914 0.001 0.000 2.432 115 V HA 0.442 4.562 4.120 -0.000 0.000 0.275 115 V C -1.624 174.464 176.094 -0.009 0.000 1.043 115 V CA -1.634 60.671 62.300 0.008 0.000 0.925 115 V CB 1.486 33.325 31.823 0.027 0.000 0.985 115 V HN 0.095 nan 8.190 nan 0.000 0.466 116 P HA 0.103 nan 4.420 nan 0.000 0.263 116 P C -0.733 176.543 177.300 -0.039 0.000 1.195 116 P CA 0.206 63.293 63.100 -0.023 0.000 0.762 116 P CB 0.459 32.149 31.700 -0.016 0.000 0.799 117 V N 6.254 126.133 119.914 -0.057 0.000 2.378 117 V HA 0.239 4.359 4.120 -0.000 0.000 0.288 117 V C 0.271 176.303 176.094 -0.103 0.000 1.016 117 V CA -0.589 61.661 62.300 -0.084 0.000 0.840 117 V CB 1.275 33.042 31.823 -0.093 0.000 0.994 117 V HN 0.360 nan 8.190 nan 0.000 0.431 118 I N 5.187 125.686 120.570 -0.118 0.000 2.395 118 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 118 I C -0.058 175.894 176.117 -0.276 0.000 1.023 118 I CA -0.347 60.860 61.300 -0.155 0.000 1.350 118 I CB 1.396 39.335 38.000 -0.102 0.000 1.409 118 I HN 0.475 nan 8.210 nan 0.000 0.507 119 L N 6.910 127.933 121.223 -0.334 0.000 2.312 119 L HA 0.481 4.821 4.340 -0.000 0.000 0.287 119 L C 0.857 177.194 176.870 -0.888 0.000 1.091 119 L CA 0.455 55.033 54.840 -0.437 0.000 0.846 119 L CB 0.177 42.065 42.059 -0.285 0.000 1.219 119 L HN 0.691 nan 8.230 nan 0.000 0.439 120 G N 6.242 114.433 108.800 -1.015 0.000 4.125 120 G HA2 0.220 4.180 3.960 -0.000 0.000 0.301 120 G HA3 0.220 4.180 3.960 -0.000 0.000 0.301 120 G C -0.154 174.244 174.900 -0.836 0.000 1.273 120 G CA -0.332 43.642 45.100 -1.875 0.000 1.095 120 G HN 0.465 nan 8.290 nan 0.000 0.582 121 L N 1.230 122.164 121.223 -0.482 0.000 2.275 121 L HA 0.536 4.876 4.340 -0.000 0.000 0.288 121 L C -0.565 176.285 176.870 -0.033 0.000 1.046 121 L CA -0.564 54.169 54.840 -0.179 0.000 0.805 121 L CB 1.600 43.565 42.059 -0.156 0.000 1.193 121 L HN 0.009 nan 8.230 nan 0.000 0.426 122 L N 3.947 125.210 121.223 0.067 0.000 2.296 122 L HA 0.412 4.752 4.340 -0.000 0.000 0.286 122 L C 0.074 177.019 176.870 0.126 0.000 1.023 122 L CA -0.502 54.411 54.840 0.121 0.000 0.812 122 L CB 1.896 44.044 42.059 0.148 0.000 1.223 122 L HN 0.574 nan 8.230 nan 0.000 0.421 123 T N 0.599 115.242 114.554 0.148 0.000 3.060 123 T HA 0.538 4.888 4.350 -0.000 0.000 0.367 123 T C -0.285 174.599 174.700 0.307 0.000 1.229 123 T CA -0.680 61.584 62.100 0.273 0.000 1.104 123 T CB 0.651 69.601 68.868 0.136 0.000 1.083 123 T HN 0.319 nan 8.240 nan 0.000 0.524 124 V N 1.509 121.560 119.914 0.228 0.000 3.096 124 V HA 0.593 4.713 4.120 -0.000 0.000 0.319 124 V C 0.707 176.728 176.094 -0.123 0.000 1.103 124 V CA -1.229 61.111 62.300 0.066 0.000 1.016 124 V CB 1.310 33.163 31.823 0.049 0.000 1.090 124 V HN 0.453 nan 8.190 nan 0.000 0.449 125 L N 1.748 122.899 121.223 -0.121 0.000 2.341 125 L HA 0.286 4.626 4.340 -0.000 0.000 0.214 125 L C 0.618 177.393 176.870 -0.158 0.000 1.115 125 L CA 1.204 55.925 54.840 -0.198 0.000 0.820 125 L CB -1.896 40.090 42.059 -0.121 0.000 0.944 125 L HN 1.135 nan 8.230 nan 0.000 0.452 126 N N -3.956 114.691 118.700 -0.089 0.000 3.046 126 N HA 0.067 4.807 4.740 -0.000 0.000 0.243 126 N C 0.385 175.884 175.510 -0.017 0.000 1.452 126 N CA -0.632 52.384 53.050 -0.056 0.000 0.882 126 N CB 0.728 39.185 38.487 -0.050 0.000 1.425 126 N HN -0.274 nan 8.380 nan 0.000 0.517 127 E N 0.182 120.380 120.200 -0.002 0.000 2.070 127 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 127 E C 0.649 177.263 176.600 0.025 0.000 1.004 127 E CA 1.933 58.344 56.400 0.019 0.000 0.805 127 E CB -0.145 29.566 29.700 0.018 0.000 0.744 127 E HN 0.668 nan 8.360 nan 0.000 0.451 128 E N 0.768 120.976 120.200 0.013 0.000 2.070 128 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 128 E C 2.152 178.779 176.600 0.044 0.000 1.004 128 E CA 1.422 57.834 56.400 0.020 0.000 0.805 128 E CB -0.284 29.409 29.700 -0.013 0.000 0.744 128 E HN 0.335 nan 8.360 nan 0.000 0.451 129 Q N -0.137 119.676 119.800 0.023 0.000 2.124 129 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 129 Q C 2.239 178.287 176.000 0.080 0.000 0.977 129 Q CA 1.318 57.150 55.803 0.048 0.000 0.850 129 Q CB -0.226 28.523 28.738 0.019 0.000 0.901 129 Q HN 0.342 nan 8.270 nan 0.000 0.429 130 A N 0.860 123.715 122.820 0.057 0.000 1.841 130 A HA -0.165 4.155 4.320 -0.000 0.000 0.214 130 A C 1.992 179.601 177.584 0.042 0.000 1.195 130 A CA 1.025 53.092 52.037 0.050 0.000 0.611 130 A CB -0.580 18.456 19.000 0.059 0.000 0.835 130 A HN 0.222 nan 8.150 nan 0.000 0.443 131 L N -1.527 119.729 121.223 0.056 0.000 2.043 131 L HA -0.199 4.140 4.340 -0.000 0.000 0.212 131 L C 2.381 179.288 176.870 0.062 0.000 1.075 131 L CA 1.964 56.833 54.840 0.048 0.000 0.752 131 L CB -1.666 40.427 42.059 0.056 0.000 0.891 131 L HN 0.608 nan 8.230 nan 0.000 0.432 132 Y N 0.653 120.935 120.300 -0.029 0.000 2.181 132 Y HA -0.234 4.315 4.550 -0.000 0.000 0.288 132 Y C 2.584 178.458 175.900 -0.043 0.000 1.146 132 Y CA 1.634 59.721 58.100 -0.022 0.000 1.164 132 Y CB -0.123 38.331 38.460 -0.010 0.000 0.982 132 Y HN 0.103 nan 8.280 nan 0.000 0.515 133 R N -0.515 119.944 120.500 -0.069 0.000 2.313 133 R HA 0.154 4.494 4.340 -0.000 0.000 0.199 133 R C 1.599 177.725 176.300 -0.290 0.000 0.958 133 R CA 0.529 56.428 56.100 -0.335 0.000 1.047 133 R CB -0.061 29.930 30.300 -0.515 0.000 0.955 133 R HN 0.296 nan 8.270 nan 0.000 0.481 134 A N -0.137 122.579 122.820 -0.174 0.000 2.345 134 A HA 0.339 4.659 4.320 -0.000 0.000 0.225 134 A C 1.300 178.784 177.584 -0.166 0.000 1.243 134 A CA 0.455 52.398 52.037 -0.155 0.000 0.875 134 A CB 0.172 19.126 19.000 -0.076 0.000 0.929 134 A HN 0.348 nan 8.150 nan 0.000 0.502 135 G N -1.561 107.119 108.800 -0.199 0.000 2.175 135 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.244 135 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.244 135 G C -0.040 174.783 174.900 -0.128 0.000 0.982 135 G CA 0.345 45.332 45.100 -0.188 0.000 0.641 135 G HN 0.327 nan 8.290 nan 0.000 0.527 136 L N 0.354 121.525 121.223 -0.088 0.000 2.469 136 L HA 0.511 4.851 4.340 -0.000 0.000 0.253 136 L C 1.332 178.215 176.870 0.022 0.000 1.143 136 L CA 0.374 55.199 54.840 -0.025 0.000 0.804 136 L CB -0.029 42.031 42.059 0.002 0.000 1.214 136 L HN 0.413 nan 8.230 nan 0.000 0.476 137 N N 0.807 119.543 118.700 0.060 0.000 2.707 137 N HA -0.245 4.495 4.740 -0.000 0.000 0.253 137 N C 0.821 176.439 175.510 0.180 0.000 0.998 137 N CA 0.333 53.454 53.050 0.119 0.000 0.751 137 N CB -1.090 37.492 38.487 0.159 0.000 0.920 137 N HN 1.059 nan 8.380 nan 0.000 0.539 138 G N -2.074 106.774 108.800 0.079 0.000 2.179 138 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 138 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 138 G C 0.480 175.338 174.900 -0.070 0.000 0.977 138 G CA 0.185 45.331 45.100 0.076 0.000 0.641 138 G HN 0.803 nan 8.290 nan 0.000 0.533 139 G N -0.908 107.664 108.800 -0.381 0.000 2.580 139 G HA2 0.548 4.508 3.960 -0.000 0.000 0.278 139 G HA3 0.548 4.508 3.960 -0.000 0.000 0.278 139 G C -0.342 174.339 174.900 -0.365 0.000 1.212 139 G CA 0.107 44.634 45.100 -0.954 0.000 0.939 139 G HN 0.948 nan 8.290 nan 0.000 0.513 140 H N 0.071 118.920 119.070 -0.367 0.000 2.489 140 H HA 0.310 4.866 4.556 -0.000 0.000 0.322 140 H C 0.145 175.414 175.328 -0.098 0.000 1.091 140 H CA -0.862 55.072 56.048 -0.189 0.000 1.291 140 H CB 0.893 30.551 29.762 -0.173 0.000 1.436 140 H HN 0.336 nan 8.280 nan 0.000 0.480 141 N N 3.394 121.708 118.700 -0.643 0.000 2.416 141 N HA -0.054 4.686 4.740 -0.000 0.000 0.265 141 N C 0.073 175.063 175.510 -0.868 0.000 1.195 141 N CA 0.263 52.976 53.050 -0.562 0.000 0.943 141 N CB 0.202 38.464 38.487 -0.376 0.000 1.115 141 N HN 0.701 nan 8.380 nan 0.000 0.481 142 H N 1.945 120.483 119.070 -0.886 0.000 2.524 142 H HA 0.088 4.644 4.556 -0.000 0.000 0.282 142 H C 1.790 176.175 175.328 -1.572 0.000 1.016 142 H CA 1.075 56.492 56.048 -1.051 0.000 1.270 142 H CB -0.002 29.242 29.762 -0.864 0.000 1.394 142 H HN 0.723 nan 8.280 nan 0.000 0.568 143 G N 0.283 108.430 108.800 -1.088 0.000 2.432 143 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 143 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 143 G C 1.485 176.168 174.900 -0.362 0.000 1.135 143 G CA 0.834 45.518 45.100 -0.695 0.000 0.767 143 G HN 0.474 nan 8.290 nan 0.000 0.550 144 N N 0.833 119.318 118.700 -0.358 0.000 2.043 144 N HA -0.131 4.609 4.740 -0.000 0.000 0.193 144 N C 1.640 177.093 175.510 -0.095 0.000 1.037 144 N CA 1.268 54.220 53.050 -0.164 0.000 0.851 144 N CB -0.159 38.243 38.487 -0.143 0.000 1.027 144 N HN 0.192 nan 8.380 nan 0.000 0.422 145 D N 0.415 120.703 120.400 -0.186 0.000 2.123 145 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 145 D C 1.682 178.047 176.300 0.108 0.000 0.992 145 D CA 0.895 54.868 54.000 -0.045 0.000 0.833 145 D CB -0.377 40.376 40.800 -0.078 0.000 0.954 145 D HN 0.448 nan 8.370 nan 0.000 0.455 146 W N 1.518 122.825 121.300 0.012 0.000 2.363 146 W HA 0.033 4.693 4.660 0.000 0.000 0.296 146 W C 2.595 179.105 176.519 -0.015 0.000 1.212 146 W CA 0.762 58.108 57.345 0.001 0.000 1.260 146 W CB -1.521 27.944 29.460 0.008 0.000 1.131 146 W HN 0.025 nan 8.180 nan 0.000 0.530 147 G N 0.226 109.138 108.800 0.187 0.000 2.459 147 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 147 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 147 G C 1.761 176.659 174.900 -0.003 0.000 1.183 147 G CA 1.710 46.869 45.100 0.098 0.000 0.776 147 G HN 0.241 nan 8.290 nan 0.000 0.552 148 S N 1.080 116.782 115.700 0.004 0.000 2.368 148 S HA -0.012 4.458 4.470 -0.000 0.000 0.225 148 S C 2.788 177.309 174.600 -0.131 0.000 1.030 148 S CA 1.226 59.330 58.200 -0.160 0.000 0.999 148 S CB -0.411 62.827 63.200 0.064 0.000 0.844 148 S HN 0.608 nan 8.310 nan 0.000 0.459 149 A N 1.709 124.531 122.820 0.003 0.000 1.902 149 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 149 A C 2.372 179.946 177.584 -0.017 0.000 1.181 149 A CA 1.768 53.815 52.037 0.017 0.000 0.623 149 A CB -1.159 17.891 19.000 0.084 0.000 0.818 149 A HN 0.516 nan 8.150 nan 0.000 0.443 150 A N -0.519 122.295 122.820 -0.009 0.000 1.883 150 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 150 A C 2.255 179.807 177.584 -0.054 0.000 1.186 150 A CA 1.951 53.975 52.037 -0.021 0.000 0.624 150 A CB -1.091 17.910 19.000 0.001 0.000 0.822 150 A HN 0.424 nan 8.150 nan 0.000 0.444 151 V N 0.011 119.852 119.914 -0.121 0.000 2.287 151 V HA -0.298 3.821 4.120 -0.000 0.000 0.248 151 V C 2.560 178.592 176.094 -0.104 0.000 1.053 151 V CA 2.433 64.644 62.300 -0.149 0.000 1.027 151 V CB -0.769 30.839 31.823 -0.359 0.000 0.646 151 V HN 0.767 nan 8.190 nan 0.000 0.447 152 E N -0.500 119.631 120.200 -0.114 0.000 2.058 152 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 152 E C 2.295 178.878 176.600 -0.028 0.000 0.997 152 E CA 1.543 57.910 56.400 -0.055 0.000 0.801 152 E CB -0.078 29.598 29.700 -0.040 0.000 0.746 152 E HN 0.358 nan 8.360 nan 0.000 0.450 153 M N -0.078 119.507 119.600 -0.026 0.000 2.229 153 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 153 M C 2.347 178.642 176.300 -0.009 0.000 1.063 153 M CA 1.346 56.637 55.300 -0.015 0.000 1.114 153 M CB -1.208 31.383 32.600 -0.015 0.000 1.387 153 M HN 0.240 nan 8.290 nan 0.000 0.420 154 G N 0.276 109.070 108.800 -0.011 0.000 2.418 154 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 154 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 154 G C 1.705 176.607 174.900 0.003 0.000 1.158 154 G CA 0.419 45.520 45.100 0.002 0.000 0.771 154 G HN 0.390 nan 8.290 nan 0.000 0.545 155 L N 0.025 121.247 121.223 -0.002 0.000 2.005 155 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 155 L C 2.893 179.765 176.870 0.003 0.000 1.072 155 L CA 1.252 56.094 54.840 0.003 0.000 0.744 155 L CB -0.348 41.714 42.059 0.003 0.000 0.895 155 L HN 0.145 nan 8.230 nan 0.000 0.433 156 K N 0.115 120.515 120.400 -0.000 0.000 2.360 156 K HA -0.131 4.189 4.320 -0.000 0.000 0.201 156 K C 2.049 178.650 176.600 0.001 0.000 1.046 156 K CA 1.109 57.397 56.287 0.001 0.000 0.940 156 K CB -0.160 32.340 32.500 -0.001 0.000 0.748 156 K HN 0.312 nan 8.250 nan 0.000 0.465 157 A N 1.089 123.910 122.820 0.001 0.000 1.970 157 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 157 A C 1.221 178.807 177.584 0.003 0.000 1.170 157 A CA 0.605 52.644 52.037 0.002 0.000 0.645 157 A CB -0.090 18.913 19.000 0.005 0.000 0.816 157 A HN 0.072 nan 8.150 nan 0.000 0.447 158 L N 0.000 121.226 121.223 0.004 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.842 54.840 0.004 0.000 0.813 158 L CB 0.000 42.062 42.059 0.005 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502