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_B 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 0.000 176.996 176.870 0.211 0.000 1.165 13 L CA 0.000 54.927 54.840 0.145 0.000 0.813 13 L CB 0.000 42.138 42.059 0.132 0.000 0.961 14 K N 1.840 122.312 120.400 0.121 0.000 2.316 14 K HA 0.800 5.120 4.320 -0.000 0.000 0.251 14 K C -0.043 176.605 176.600 0.081 0.000 0.934 14 K CA -0.843 55.514 56.287 0.116 0.000 0.802 14 K CB 3.000 35.540 32.500 0.067 0.000 1.171 14 K HN 0.665 nan 8.250 nan 0.000 0.426 15 G N 2.633 111.482 108.800 0.082 0.000 4.332 15 G HA2 0.294 4.254 3.960 -0.000 0.000 0.321 15 G HA3 0.294 4.254 3.960 -0.000 0.000 0.321 15 G C -2.192 172.738 174.900 0.049 0.000 1.439 15 G CA -1.149 43.982 45.100 0.052 0.000 0.900 15 G HN 0.259 nan 8.290 nan 0.000 0.515 16 P HA -0.058 nan 4.420 nan 0.000 0.220 16 P C 1.272 178.590 177.300 0.030 0.000 1.148 16 P CA 1.073 64.194 63.100 0.035 0.000 0.803 16 P CB 0.518 32.235 31.700 0.028 0.000 0.782 17 E N -1.280 118.936 120.200 0.026 0.000 2.479 17 E HA 0.097 4.447 4.350 -0.000 0.000 0.193 17 E C 0.295 176.909 176.600 0.024 0.000 1.049 17 E CA -0.253 56.159 56.400 0.021 0.000 0.870 17 E CB -0.091 29.618 29.700 0.015 0.000 0.944 17 E HN 0.253 nan 8.360 nan 0.000 0.492 18 L N 1.901 123.143 121.223 0.032 0.000 2.453 18 L HA 0.162 4.502 4.340 -0.000 0.000 0.272 18 L C 0.520 177.423 176.870 0.055 0.000 1.182 18 L CA 0.192 55.056 54.840 0.039 0.000 0.858 18 L CB 0.446 42.527 42.059 0.037 0.000 1.120 18 L HN -0.071 nan 8.230 nan 0.000 0.474 19 R N 3.683 124.228 120.500 0.074 0.000 2.288 19 R HA 0.517 4.857 4.340 -0.000 0.000 0.326 19 R C -1.146 175.284 176.300 0.218 0.000 0.959 19 R CA -0.892 55.282 56.100 0.124 0.000 0.834 19 R CB 1.568 31.906 30.300 0.065 0.000 1.157 19 R HN 0.360 nan 8.270 nan 0.000 0.470 20 I N 3.450 124.134 120.570 0.190 0.000 2.441 20 I HA 0.290 4.460 4.170 -0.000 0.000 0.295 20 I C -0.625 175.507 176.117 0.026 0.000 0.994 20 I CA -0.885 60.485 61.300 0.115 0.000 1.144 20 I CB 1.754 39.785 38.000 0.053 0.000 1.314 20 I HN 0.356 nan 8.210 nan 0.000 0.445 21 L N 7.789 128.870 121.223 -0.237 0.000 2.329 21 L HA 0.677 5.017 4.340 -0.000 0.000 0.279 21 L C -1.117 175.609 176.870 -0.240 0.000 1.014 21 L CA -0.050 54.494 54.840 -0.494 0.000 0.814 21 L CB 1.054 42.373 42.059 -1.233 0.000 1.257 21 L HN 0.426 nan 8.230 nan 0.000 0.424 22 I N 5.708 126.192 120.570 -0.143 0.000 2.439 22 I HA 0.422 4.592 4.170 -0.000 0.000 0.285 22 I C -1.081 175.015 176.117 -0.036 0.000 1.021 22 I CA -0.760 60.511 61.300 -0.048 0.000 1.091 22 I CB 1.960 39.982 38.000 0.038 0.000 1.242 22 I HN 0.277 nan 8.210 nan 0.000 0.439 23 V N 5.907 125.789 119.914 -0.053 0.000 2.448 23 V HA 0.438 4.558 4.120 -0.000 0.000 0.295 23 V C -0.664 175.424 176.094 -0.009 0.000 1.025 23 V CA -0.609 61.646 62.300 -0.076 0.000 0.859 23 V CB 1.455 33.210 31.823 -0.113 0.000 0.988 23 V HN 0.842 nan 8.190 nan 0.000 0.431 24 H N 2.573 121.636 119.070 -0.011 0.000 2.821 24 H HA 0.915 5.471 4.556 0.000 0.000 0.373 24 H C -0.246 175.101 175.328 0.032 0.000 1.165 24 H CA -0.295 55.761 56.048 0.013 0.000 1.154 24 H CB 1.621 31.405 29.762 0.037 0.000 1.765 24 H HN 0.759 nan 8.280 nan 0.000 0.549 25 A N 1.681 124.595 122.820 0.157 0.000 2.240 25 A HA 0.465 4.785 4.320 -0.000 0.000 0.292 25 A C 0.706 178.463 177.584 0.289 0.000 1.121 25 A CA -0.823 51.300 52.037 0.143 0.000 0.851 25 A CB 0.509 19.596 19.000 0.146 0.000 1.167 25 A HN 0.890 nan 8.150 nan 0.000 0.503 26 R N -1.523 119.128 120.500 0.251 0.000 2.437 26 R HA 0.140 4.480 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 56.203 56.100 0.236 0.000 1.078 26 R CB 0.210 30.605 30.300 0.158 0.000 1.161 26 R HN 0.680 nan 8.270 nan 0.000 0.529 27 Y N 2.210 122.572 120.300 0.103 0.000 2.359 27 Y HA 0.040 4.590 4.550 -0.000 0.000 0.330 27 Y C 0.574 176.525 175.900 0.085 0.000 1.143 27 Y CA -0.038 58.116 58.100 0.090 0.000 1.318 27 Y CB 0.612 39.131 38.460 0.098 0.000 1.234 27 Y HN 0.152 nan 8.280 nan 0.000 0.522 28 N N 2.881 121.676 118.700 0.159 0.000 2.727 28 N HA -0.234 4.506 4.740 -0.000 0.000 0.251 28 N C 0.665 176.230 175.510 0.091 0.000 1.040 28 N CA 0.365 53.487 53.050 0.120 0.000 0.712 28 N CB -1.020 37.561 38.487 0.158 0.000 0.912 28 N HN 0.608 nan 8.380 nan 0.000 0.545 29 L N 0.998 122.258 121.223 0.063 0.000 2.187 29 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 29 L C 2.508 179.391 176.870 0.021 0.000 1.100 29 L CA 1.844 56.710 54.840 0.044 0.000 0.765 29 L CB -0.128 41.950 42.059 0.032 0.000 0.904 29 L HN 0.330 nan 8.230 nan 0.000 0.437 30 Q N -1.066 118.747 119.800 0.022 0.000 2.181 30 Q HA -0.138 4.202 4.340 -0.000 0.000 0.205 30 Q C 2.209 178.216 176.000 0.013 0.000 0.980 30 Q CA 1.683 57.494 55.803 0.013 0.000 0.862 30 Q CB -0.661 28.086 28.738 0.015 0.000 0.905 30 Q HN 0.594 nan 8.270 nan 0.000 0.429 31 A N 0.401 123.238 122.820 0.029 0.000 1.997 31 A HA 0.104 4.424 4.320 -0.000 0.000 0.212 31 A C 2.147 179.747 177.584 0.027 0.000 1.178 31 A CA 0.064 52.118 52.037 0.029 0.000 0.698 31 A CB -0.202 18.829 19.000 0.052 0.000 0.842 31 A HN 0.215 nan 8.150 nan 0.000 0.458 32 I N -0.193 120.396 120.570 0.033 0.000 2.252 32 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 32 I C 2.430 178.510 176.117 -0.062 0.000 1.102 32 I CA 1.371 62.678 61.300 0.012 0.000 1.385 32 I CB -0.378 37.639 38.000 0.028 0.000 1.064 32 I HN 0.418 nan 8.210 nan 0.000 0.414 33 E N 0.775 120.931 120.200 -0.074 0.000 2.049 33 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 33 E C -0.529 176.031 176.600 -0.067 0.000 1.007 33 E CA 1.596 57.941 56.400 -0.092 0.000 0.809 33 E CB -1.109 28.555 29.700 -0.060 0.000 0.749 33 E HN 0.424 nan 8.360 nan 0.000 0.450 34 P HA -0.172 nan 4.420 nan 0.000 0.216 34 P C 1.249 178.506 177.300 -0.072 0.000 1.150 34 P CA 1.145 64.210 63.100 -0.059 0.000 0.837 34 P CB 0.004 31.668 31.700 -0.061 0.000 0.786 35 L N -1.332 119.860 121.223 -0.052 0.000 2.017 35 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 35 L C 2.374 179.251 176.870 0.012 0.000 1.073 35 L CA 1.397 56.217 54.840 -0.033 0.000 0.745 35 L CB -1.180 40.940 42.059 0.102 0.000 0.894 35 L HN -0.127 nan 8.230 nan 0.000 0.432 36 V N -0.345 119.570 119.914 0.000 0.000 2.295 36 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 36 V C 2.546 178.637 176.094 -0.004 0.000 1.049 36 V CA 1.693 63.995 62.300 0.002 0.000 1.024 36 V CB -0.524 31.246 31.823 -0.089 0.000 0.648 36 V HN 0.310 nan 8.190 nan 0.000 0.447 37 K N 0.973 121.355 120.400 -0.030 0.000 2.001 37 K HA -0.145 4.175 4.320 -0.000 0.000 0.214 37 K C 2.185 178.769 176.600 -0.027 0.000 1.050 37 K CA 1.812 58.083 56.287 -0.026 0.000 0.934 37 K CB -1.374 31.103 32.500 -0.037 0.000 0.718 37 K HN 0.478 nan 8.250 nan 0.000 0.443 38 G N 0.068 108.835 108.800 -0.055 0.000 2.476 38 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 38 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 38 G C 1.618 176.493 174.900 -0.041 0.000 1.164 38 G CA 1.393 46.446 45.100 -0.078 0.000 0.768 38 G HN 0.423 nan 8.290 nan 0.000 0.560 39 A N 0.021 122.836 122.820 -0.009 0.000 1.858 39 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 39 A C 2.654 180.271 177.584 0.054 0.000 1.190 39 A CA 2.129 54.197 52.037 0.051 0.000 0.617 39 A CB -0.833 18.244 19.000 0.127 0.000 0.827 39 A HN 0.302 nan 8.150 nan 0.000 0.443 40 V N -0.009 119.931 119.914 0.043 0.000 2.233 40 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 40 V C 2.448 178.567 176.094 0.040 0.000 1.050 40 V CA 2.460 64.786 62.300 0.043 0.000 1.010 40 V CB -1.050 30.792 31.823 0.033 0.000 0.637 40 V HN 0.653 nan 8.190 nan 0.000 0.444 41 E N -0.133 120.081 120.200 0.022 0.000 2.070 41 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 41 E C 2.303 178.921 176.600 0.029 0.000 1.004 41 E CA 2.039 58.449 56.400 0.016 0.000 0.805 41 E CB -0.339 29.359 29.700 -0.003 0.000 0.744 41 E HN 0.608 nan 8.360 nan 0.000 0.451 42 T N 0.873 115.451 114.554 0.039 0.000 2.684 42 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 42 T C 1.891 176.692 174.700 0.168 0.000 1.036 42 T CA 1.324 63.468 62.100 0.074 0.000 1.148 42 T CB -0.156 68.764 68.868 0.086 0.000 0.863 42 T HN 0.147 nan 8.240 nan 0.000 0.436 43 M N 0.170 119.876 119.600 0.178 0.000 2.080 43 M HA -0.058 4.422 4.480 -0.000 0.000 0.260 43 M C 2.282 178.680 176.300 0.164 0.000 1.068 43 M CA 1.723 57.155 55.300 0.219 0.000 1.109 43 M CB -0.583 32.082 32.600 0.109 0.000 1.342 43 M HN 0.235 nan 8.290 nan 0.000 0.405 44 I N -0.136 120.488 120.570 0.091 0.000 2.133 44 I HA -0.272 3.898 4.170 -0.000 0.000 0.238 44 I C 2.222 178.357 176.117 0.030 0.000 1.074 44 I CA 1.576 62.909 61.300 0.056 0.000 1.342 44 I CB -0.413 37.610 38.000 0.038 0.000 1.053 44 I HN 0.328 nan 8.210 nan 0.000 0.404 45 E N 0.445 120.652 120.200 0.011 0.000 2.106 45 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 45 E C 1.947 178.503 176.600 -0.073 0.000 0.984 45 E CA 0.846 57.232 56.400 -0.023 0.000 0.806 45 E CB 0.140 29.826 29.700 -0.023 0.000 0.750 45 E HN 0.258 nan 8.360 nan 0.000 0.458 46 K N -0.194 120.125 120.400 -0.135 0.000 2.334 46 K HA 0.067 4.387 4.320 -0.000 0.000 0.195 46 K C 0.725 176.992 176.600 -0.555 0.000 1.045 46 K CA 0.741 56.811 56.287 -0.361 0.000 1.004 46 K CB 0.346 32.538 32.500 -0.512 0.000 0.837 46 K HN 0.262 nan 8.250 nan 0.000 0.510 47 H N 0.054 119.130 119.070 0.010 0.000 2.923 47 H HA 0.142 4.698 4.556 -0.000 0.000 0.268 47 H C -0.772 174.564 175.328 0.014 0.000 1.148 47 H CA -0.366 55.690 56.048 0.013 0.000 1.146 47 H CB 0.634 30.407 29.762 0.018 0.000 1.607 47 H HN -0.006 nan 8.280 nan 0.000 0.566 48 D N 0.299 120.742 120.400 0.072 0.000 2.837 48 D HA -0.149 4.491 4.640 -0.000 0.000 0.230 48 D C -0.388 175.951 176.300 0.065 0.000 1.152 48 D CA 0.429 54.461 54.000 0.053 0.000 0.736 48 D CB -1.653 39.170 40.800 0.039 0.000 1.084 48 D HN 0.189 nan 8.370 nan 0.000 0.429 49 V N 0.129 120.092 119.914 0.082 0.000 2.649 49 V HA 0.101 4.221 4.120 -0.000 0.000 0.292 49 V C 1.087 177.213 176.094 0.053 0.000 1.055 49 V CA -0.160 62.182 62.300 0.070 0.000 1.023 49 V CB 1.467 33.337 31.823 0.078 0.000 0.992 49 V HN -0.027 nan 8.190 nan 0.000 0.480 50 K N 3.686 124.114 120.400 0.046 0.000 2.227 50 K HA 0.311 4.631 4.320 -0.000 0.000 0.280 50 K C 0.973 177.598 176.600 0.042 0.000 1.041 50 K CA -0.370 55.940 56.287 0.039 0.000 0.905 50 K CB 1.267 33.786 32.500 0.032 0.000 1.068 50 K HN 0.564 nan 8.250 nan 0.000 0.470 51 L N 2.743 123.988 121.223 0.037 0.000 2.064 51 L HA -0.330 4.010 4.340 -0.000 0.000 0.216 51 L C 1.292 178.187 176.870 0.041 0.000 1.077 51 L CA 1.850 56.712 54.840 0.038 0.000 0.766 51 L CB 0.023 42.100 42.059 0.030 0.000 0.890 51 L HN 0.689 nan 8.230 nan 0.000 0.435 52 E N -0.513 119.709 120.200 0.037 0.000 2.268 52 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 52 E C 1.297 177.925 176.600 0.047 0.000 0.995 52 E CA 1.204 57.626 56.400 0.037 0.000 0.836 52 E CB -0.311 29.406 29.700 0.028 0.000 0.763 52 E HN 0.613 nan 8.360 nan 0.000 0.491 53 N N 0.068 118.799 118.700 0.052 0.000 2.314 53 N HA 0.160 4.900 4.740 -0.000 0.000 0.200 53 N C -0.579 174.989 175.510 0.096 0.000 1.135 53 N CA -0.085 53.005 53.050 0.066 0.000 0.835 53 N CB 0.420 38.940 38.487 0.055 0.000 0.989 53 N HN 0.083 nan 8.380 nan 0.000 0.478 54 I N 0.934 121.556 120.570 0.087 0.000 2.382 54 I HA 0.213 4.383 4.170 -0.000 0.000 0.285 54 I C -0.884 175.287 176.117 0.091 0.000 1.007 54 I CA -0.788 60.565 61.300 0.088 0.000 1.142 54 I CB 1.290 39.328 38.000 0.064 0.000 1.289 54 I HN -0.130 nan 8.210 nan 0.000 0.453 55 D N 7.589 128.055 120.400 0.109 0.000 2.177 55 D HA 0.540 5.180 4.640 -0.000 0.000 0.247 55 D C -0.220 176.099 176.300 0.033 0.000 1.063 55 D CA -0.031 54.025 54.000 0.093 0.000 0.867 55 D CB 2.484 43.384 40.800 0.167 0.000 1.168 55 D HN 0.306 nan 8.370 nan 0.000 0.445 56 I N 2.318 122.916 120.570 0.046 0.000 2.448 56 I HA 0.152 4.322 4.170 -0.000 0.000 0.281 56 I C 0.251 176.390 176.117 0.037 0.000 1.027 56 I CA -0.676 60.657 61.300 0.056 0.000 1.111 56 I CB 1.271 39.332 38.000 0.100 0.000 1.236 56 I HN 0.036 nan 8.210 nan 0.000 0.452 57 E N 4.444 124.633 120.200 -0.019 0.000 2.243 57 E HA 0.686 5.036 4.350 -0.000 0.000 0.260 57 E C -0.577 175.896 176.600 -0.212 0.000 0.985 57 E CA -0.613 55.744 56.400 -0.071 0.000 0.858 57 E CB 2.412 32.067 29.700 -0.076 0.000 1.210 57 E HN 0.581 nan 8.360 nan 0.000 0.411 58 S N -1.058 114.486 115.700 -0.260 0.000 2.618 58 S HA 0.722 5.192 4.470 -0.000 0.000 0.277 58 S C -0.553 173.916 174.600 -0.219 0.000 1.138 58 S CA -0.714 57.198 58.200 -0.480 0.000 0.844 58 S CB 1.393 64.243 63.200 -0.585 0.000 1.127 58 S HN 0.471 nan 8.310 nan 0.000 0.474 59 V N -2.197 117.613 119.914 -0.174 0.000 3.130 59 V HA 0.691 4.811 4.120 -0.000 0.000 0.310 59 V C -2.638 173.468 176.094 0.021 0.000 1.158 59 V CA -2.317 59.953 62.300 -0.050 0.000 1.029 59 V CB 0.818 32.621 31.823 -0.034 0.000 1.057 59 V HN 0.623 nan 8.190 nan 0.000 0.436 60 P HA 0.109 nan 4.420 nan 0.000 0.210 60 P C 0.624 178.069 177.300 0.241 0.000 1.185 60 P CA 2.206 65.397 63.100 0.152 0.000 0.924 60 P CB -0.055 31.737 31.700 0.154 0.000 0.786 61 G N -2.843 106.071 108.800 0.190 0.000 2.714 61 G HA2 0.338 4.298 3.960 -0.000 0.000 0.292 61 G HA3 0.338 4.298 3.960 -0.000 0.000 0.292 61 G C 0.671 175.614 174.900 0.072 0.000 1.308 61 G CA -0.174 45.001 45.100 0.124 0.000 0.964 61 G HN -0.118 nan 8.290 nan 0.000 0.484 62 S N -0.619 115.093 115.700 0.020 0.000 2.402 62 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 62 S C 1.586 176.200 174.600 0.023 0.000 1.030 62 S CA 1.342 59.547 58.200 0.009 0.000 1.003 62 S CB -0.284 62.906 63.200 -0.017 0.000 0.813 62 S HN 0.615 nan 8.310 nan 0.000 0.477 63 W N 2.287 123.532 121.300 -0.093 0.000 2.350 63 W HA -0.157 4.503 4.660 -0.000 0.000 0.289 63 W C 1.051 177.541 176.519 -0.050 0.000 1.215 63 W CA 1.447 58.747 57.345 -0.075 0.000 1.236 63 W CB -0.151 29.269 29.460 -0.067 0.000 1.130 63 W HN 0.305 nan 8.180 nan 0.000 0.541 64 E N 0.425 120.640 120.200 0.026 0.000 2.435 64 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 64 E C 1.845 178.374 176.600 -0.117 0.000 1.029 64 E CA 0.281 56.653 56.400 -0.048 0.000 0.865 64 E CB -0.614 29.116 29.700 0.051 0.000 0.833 64 E HN 0.072 nan 8.360 nan 0.000 0.510 65 L N 0.989 122.138 121.223 -0.123 0.000 1.971 65 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 65 L C -0.803 175.971 176.870 -0.160 0.000 1.072 65 L CA 2.179 56.942 54.840 -0.128 0.000 0.758 65 L CB -1.436 40.551 42.059 -0.120 0.000 0.889 65 L HN 0.141 nan 8.230 nan 0.000 0.433 66 P HA -0.186 nan 4.420 nan 0.000 0.215 66 P C 1.571 178.770 177.300 -0.170 0.000 1.153 66 P CA 1.410 64.389 63.100 -0.201 0.000 0.853 66 P CB -0.077 31.466 31.700 -0.263 0.000 0.788 67 Q N -0.975 118.710 119.800 -0.191 0.000 2.079 67 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 67 Q C 2.446 178.393 176.000 -0.088 0.000 0.974 67 Q CA 1.614 57.338 55.803 -0.131 0.000 0.840 67 Q CB -1.157 27.504 28.738 -0.128 0.000 0.898 67 Q HN 0.267 nan 8.270 nan 0.000 0.430 68 G N 1.516 110.263 108.800 -0.089 0.000 2.421 68 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 68 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 68 G C 1.472 176.328 174.900 -0.072 0.000 1.171 68 G CA 0.619 45.677 45.100 -0.070 0.000 0.775 68 G HN 0.201 nan 8.290 nan 0.000 0.543 69 I N 0.144 120.659 120.570 -0.092 0.000 2.163 69 I HA -0.175 3.995 4.170 -0.000 0.000 0.243 69 I C 2.858 178.938 176.117 -0.061 0.000 1.085 69 I CA 1.275 62.519 61.300 -0.093 0.000 1.347 69 I CB -0.249 37.686 38.000 -0.108 0.000 1.044 69 I HN 0.126 nan 8.210 nan 0.000 0.408 70 R N 1.253 121.717 120.500 -0.061 0.000 2.083 70 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 70 R C 2.373 178.663 176.300 -0.016 0.000 1.137 70 R CA 1.744 57.820 56.100 -0.039 0.000 0.951 70 R CB -0.283 29.986 30.300 -0.052 0.000 0.851 70 R HN 0.362 nan 8.270 nan 0.000 0.434 71 A N 0.287 123.096 122.820 -0.019 0.000 1.883 71 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 71 A C 2.259 179.856 177.584 0.022 0.000 1.186 71 A CA 2.047 54.082 52.037 -0.002 0.000 0.624 71 A CB -0.670 18.326 19.000 -0.007 0.000 0.822 71 A HN 0.453 nan 8.150 nan 0.000 0.444 72 S N -0.128 115.587 115.700 0.026 0.000 2.368 72 S HA -0.105 4.365 4.470 -0.000 0.000 0.225 72 S C 1.763 176.461 174.600 0.163 0.000 1.030 72 S CA 1.283 59.535 58.200 0.088 0.000 0.999 72 S CB -0.367 62.858 63.200 0.041 0.000 0.844 72 S HN 0.448 nan 8.310 nan 0.000 0.459 73 I N 1.972 122.608 120.570 0.110 0.000 2.335 73 I HA -0.160 4.010 4.170 -0.000 0.000 0.251 73 I C 2.470 178.639 176.117 0.087 0.000 1.129 73 I CA 0.942 62.322 61.300 0.135 0.000 1.402 73 I CB -1.672 36.364 38.000 0.061 0.000 1.069 73 I HN 0.233 nan 8.210 nan 0.000 0.424 74 A N 0.268 123.120 122.820 0.053 0.000 1.930 74 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 74 A C 2.425 180.023 177.584 0.024 0.000 1.176 74 A CA 0.563 52.617 52.037 0.028 0.000 0.632 74 A CB -0.199 18.810 19.000 0.015 0.000 0.819 74 A HN 0.190 nan 8.150 nan 0.000 0.445 75 R N 0.419 120.943 120.500 0.040 0.000 2.082 75 R HA -0.008 4.332 4.340 -0.000 0.000 0.228 75 R C 0.107 176.403 176.300 -0.006 0.000 1.140 75 R CA 1.138 57.254 56.100 0.026 0.000 0.920 75 R CB -0.804 29.525 30.300 0.049 0.000 0.828 75 R HN 0.515 nan 8.270 nan 0.000 0.430 76 N N -0.341 118.351 118.700 -0.014 0.000 2.725 76 N HA 0.206 4.946 4.740 -0.000 0.000 0.312 76 N C -0.634 174.713 175.510 -0.272 0.000 1.295 76 N CA -0.295 52.642 53.050 -0.188 0.000 0.914 76 N CB 0.785 39.057 38.487 -0.358 0.000 1.177 76 N HN -0.116 nan 8.380 nan 0.000 0.601 77 T N 0.818 115.101 114.554 -0.452 0.000 2.779 77 T HA 0.552 4.902 4.350 -0.000 0.000 0.280 77 T C -1.117 173.270 174.700 -0.522 0.000 0.987 77 T CA -0.214 61.690 62.100 -0.326 0.000 0.966 77 T CB 0.114 68.877 68.868 -0.175 0.000 0.933 77 T HN 0.215 nan 8.240 nan 0.000 0.442 78 Y N 0.569 120.865 120.300 -0.007 0.000 2.545 78 Y HA 0.379 4.929 4.550 0.000 0.000 0.348 78 Y C 1.086 176.981 175.900 -0.008 0.000 1.002 78 Y CA -1.190 56.906 58.100 -0.006 0.000 1.039 78 Y CB 1.510 39.966 38.460 -0.008 0.000 1.271 78 Y HN 0.547 nan 8.280 nan 0.000 0.467 79 D N 0.802 121.301 120.400 0.164 0.000 2.301 79 D HA 0.308 4.948 4.640 -0.000 0.000 0.206 79 D C 0.045 176.385 176.300 0.066 0.000 0.979 79 D CA 0.812 54.861 54.000 0.082 0.000 0.874 79 D CB 0.672 41.505 40.800 0.055 0.000 0.968 79 D HN 0.483 nan 8.370 nan 0.000 0.510 80 A N 0.245 123.111 122.820 0.077 0.000 2.605 80 A HA 0.525 4.845 4.320 -0.000 0.000 0.294 80 A C -1.620 175.952 177.584 -0.019 0.000 1.062 80 A CA -0.602 51.448 52.037 0.021 0.000 0.682 80 A CB 1.989 20.992 19.000 0.004 0.000 1.278 80 A HN -0.050 nan 8.150 nan 0.000 0.410 81 V N 1.822 121.699 119.914 -0.062 0.000 2.876 81 V HA 0.811 4.931 4.120 -0.000 0.000 0.312 81 V C -1.489 174.544 176.094 -0.101 0.000 1.085 81 V CA -0.782 61.444 62.300 -0.124 0.000 0.945 81 V CB 1.696 33.418 31.823 -0.168 0.000 1.017 81 V HN 0.788 nan 8.190 nan 0.000 0.428 82 I N 5.544 126.055 120.570 -0.098 0.000 2.389 82 I HA 0.579 4.749 4.170 -0.000 0.000 0.288 82 I C 0.653 176.704 176.117 -0.110 0.000 0.999 82 I CA -0.561 60.683 61.300 -0.092 0.000 1.129 82 I CB 1.805 39.797 38.000 -0.014 0.000 1.288 82 I HN 0.790 nan 8.210 nan 0.000 0.444 83 G N 7.545 116.246 108.800 -0.166 0.000 2.329 83 G HA2 0.689 4.649 3.960 -0.000 0.000 0.309 83 G HA3 0.689 4.649 3.960 -0.000 0.000 0.309 83 G C -0.614 174.178 174.900 -0.181 0.000 1.110 83 G CA -0.319 44.690 45.100 -0.152 0.000 0.923 83 G HN 0.502 nan 8.290 nan 0.000 0.430 84 I N 2.113 122.643 120.570 -0.067 0.000 2.436 84 I HA 0.690 4.860 4.170 -0.000 0.000 0.289 84 I C 0.481 176.628 176.117 0.049 0.000 1.010 84 I CA -0.577 60.710 61.300 -0.021 0.000 1.098 84 I CB 2.326 40.402 38.000 0.127 0.000 1.266 84 I HN 0.617 nan 8.210 nan 0.000 0.434 85 G N 4.474 113.291 108.800 0.029 0.000 2.677 85 G HA2 0.633 4.593 3.960 -0.000 0.000 0.291 85 G HA3 0.633 4.593 3.960 -0.000 0.000 0.291 85 G C -1.932 173.019 174.900 0.085 0.000 1.435 85 G CA -0.412 44.730 45.100 0.069 0.000 0.826 85 G HN 0.272 nan 8.290 nan 0.000 0.491 86 V N 1.058 121.042 119.914 0.116 0.000 2.482 86 V HA 0.485 4.606 4.120 -0.000 0.000 0.295 86 V C -0.394 175.785 176.094 0.142 0.000 1.026 86 V CA -0.479 61.899 62.300 0.131 0.000 0.856 86 V CB 1.275 33.184 31.823 0.142 0.000 1.001 86 V HN 0.607 nan 8.190 nan 0.000 0.424 87 L N 6.136 127.456 121.223 0.162 0.000 2.296 87 L HA 0.641 4.981 4.340 -0.000 0.000 0.286 87 L C -0.589 176.491 176.870 0.351 0.000 1.023 87 L CA -0.283 54.701 54.840 0.240 0.000 0.812 87 L CB 1.728 43.899 42.059 0.187 0.000 1.223 87 L HN 0.475 nan 8.230 nan 0.000 0.421 88 I N 3.413 124.134 120.570 0.253 0.000 2.433 88 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 88 I C 0.097 176.107 176.117 -0.179 0.000 1.001 88 I CA -1.091 60.224 61.300 0.026 0.000 1.119 88 I CB 1.783 39.806 38.000 0.037 0.000 1.289 88 I HN 0.442 nan 8.210 nan 0.000 0.438 89 K N 3.827 123.776 120.400 -0.751 0.000 2.484 89 K HA 0.159 4.479 4.320 -0.000 0.000 0.280 89 K C 0.132 176.588 176.600 -0.239 0.000 1.013 89 K CA 0.280 56.077 56.287 -0.816 0.000 1.029 89 K CB 0.779 32.796 32.500 -0.806 0.000 0.902 89 K HN 0.904 nan 8.250 nan 0.000 0.481 90 G N 1.313 110.070 108.800 -0.070 0.000 3.039 90 G HA2 0.163 4.123 3.960 -0.000 0.000 0.159 90 G HA3 0.163 4.123 3.960 -0.000 0.000 0.159 90 G C 0.436 175.335 174.900 -0.002 0.000 1.284 90 G CA -0.330 44.771 45.100 0.002 0.000 0.996 90 G HN 0.522 nan 8.290 nan 0.000 0.592 91 S N -0.680 115.032 115.700 0.020 0.000 2.503 91 S HA 0.136 4.606 4.470 -0.000 0.000 0.217 91 S C 1.337 175.958 174.600 0.035 0.000 0.999 91 S CA 0.845 59.054 58.200 0.016 0.000 0.914 91 S CB -0.042 63.164 63.200 0.011 0.000 0.782 91 S HN 0.934 nan 8.310 nan 0.000 0.520 92 T N -0.926 113.667 114.554 0.064 0.000 2.876 92 T HA 0.427 4.777 4.350 -0.000 0.000 0.277 92 T C 0.831 175.610 174.700 0.131 0.000 0.997 92 T CA -0.728 61.427 62.100 0.091 0.000 0.966 92 T CB 0.497 69.419 68.868 0.090 0.000 1.312 92 T HN -0.146 nan 8.240 nan 0.000 0.598 93 M N 0.050 119.746 119.600 0.160 0.000 2.561 93 M HA 0.119 4.599 4.480 -0.000 0.000 0.238 93 M C 1.648 178.051 176.300 0.172 0.000 1.131 93 M CA 0.514 55.890 55.300 0.126 0.000 1.046 93 M CB -1.754 30.961 32.600 0.192 0.000 1.532 93 M HN 0.873 nan 8.290 nan 0.000 0.497 94 H N 0.828 119.981 119.070 0.137 0.000 2.289 94 H HA -0.260 4.296 4.556 -0.000 0.000 0.294 94 H C 1.741 177.134 175.328 0.108 0.000 1.095 94 H CA 2.689 58.815 56.048 0.130 0.000 1.256 94 H CB -0.359 29.457 29.762 0.090 0.000 1.359 94 H HN 0.341 nan 8.280 nan 0.000 0.487 95 F N 1.360 121.321 119.950 0.019 0.000 2.065 95 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 95 F C 2.182 177.909 175.800 -0.122 0.000 1.112 95 F CA 2.069 60.032 58.000 -0.062 0.000 1.212 95 F CB -0.360 38.632 39.000 -0.015 0.000 0.975 95 F HN 0.207 nan 8.300 nan 0.000 0.476 96 E N -0.351 119.714 120.200 -0.225 0.000 2.058 96 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 96 E C 2.018 178.337 176.600 -0.468 0.000 0.997 96 E CA 2.198 58.328 56.400 -0.450 0.000 0.801 96 E CB -0.719 28.705 29.700 -0.461 0.000 0.746 96 E HN 0.566 nan 8.360 nan 0.000 0.450 97 Y N 0.087 120.322 120.300 -0.108 0.000 2.200 97 Y HA -0.046 4.504 4.550 0.000 0.000 0.290 97 Y C 2.119 177.962 175.900 -0.094 0.000 1.137 97 Y CA 0.586 58.636 58.100 -0.082 0.000 1.163 97 Y CB -0.429 38.000 38.460 -0.052 0.000 0.988 97 Y HN 0.041 nan 8.280 nan 0.000 0.518 98 I N -1.145 119.381 120.570 -0.075 0.000 2.226 98 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 98 I C 2.315 178.390 176.117 -0.071 0.000 1.100 98 I CA 1.331 62.605 61.300 -0.042 0.000 1.374 98 I CB -0.521 37.346 38.000 -0.221 0.000 1.057 98 I HN 0.095 nan 8.210 nan 0.000 0.413 99 S N 0.247 115.783 115.700 -0.274 0.000 2.353 99 S HA -0.267 4.203 4.470 -0.000 0.000 0.222 99 S C 1.967 176.474 174.600 -0.155 0.000 1.035 99 S CA 1.645 59.659 58.200 -0.309 0.000 1.025 99 S CB -0.337 62.496 63.200 -0.612 0.000 0.902 99 S HN 0.456 nan 8.310 nan 0.000 0.440 100 E N 0.908 121.049 120.200 -0.097 0.000 2.058 100 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 100 E C 2.157 178.845 176.600 0.148 0.000 0.997 100 E CA 1.086 57.514 56.400 0.047 0.000 0.801 100 E CB -0.230 29.527 29.700 0.095 0.000 0.746 100 E HN 0.474 nan 8.360 nan 0.000 0.450 101 A N 0.362 123.255 122.820 0.123 0.000 1.930 101 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 101 A C 2.364 179.938 177.584 -0.018 0.000 1.175 101 A CA 1.288 53.395 52.037 0.116 0.000 0.627 101 A CB -0.462 18.693 19.000 0.258 0.000 0.815 101 A HN 0.222 nan 8.150 nan 0.000 0.443 102 V N -0.535 119.345 119.914 -0.057 0.000 2.379 102 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 102 V C 2.558 178.569 176.094 -0.137 0.000 1.044 102 V CA 1.781 63.993 62.300 -0.146 0.000 1.036 102 V CB -0.581 31.169 31.823 -0.122 0.000 0.664 102 V HN 0.360 nan 8.190 nan 0.000 0.453 103 V N -0.444 119.393 119.914 -0.129 0.000 2.295 103 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 103 V C 2.435 178.403 176.094 -0.209 0.000 1.049 103 V CA 2.022 64.212 62.300 -0.185 0.000 1.024 103 V CB -0.867 30.824 31.823 -0.220 0.000 0.648 103 V HN 0.606 nan 8.190 nan 0.000 0.447 104 H N 0.210 119.226 119.070 -0.091 0.000 2.387 104 H HA -0.093 4.463 4.556 0.000 0.000 0.299 104 H C 2.399 177.667 175.328 -0.101 0.000 1.090 104 H CA 1.673 57.674 56.048 -0.079 0.000 1.332 104 H CB -0.574 29.153 29.762 -0.059 0.000 1.386 104 H HN 0.495 nan 8.280 nan 0.000 0.516 105 G N 0.998 109.780 108.800 -0.031 0.000 2.446 105 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 105 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 105 G C 1.950 176.780 174.900 -0.117 0.000 1.168 105 G CA 0.624 45.657 45.100 -0.111 0.000 0.771 105 G HN 0.254 nan 8.290 nan 0.000 0.551 106 L N -0.564 120.580 121.223 -0.132 0.000 2.046 106 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 106 L C 2.824 179.631 176.870 -0.106 0.000 1.077 106 L CA 1.401 56.163 54.840 -0.130 0.000 0.747 106 L CB -0.344 41.625 42.059 -0.150 0.000 0.896 106 L HN 0.279 nan 8.230 nan 0.000 0.432 107 M N -0.004 119.535 119.600 -0.101 0.000 2.117 107 M HA -0.205 4.275 4.480 -0.000 0.000 0.262 107 M C 2.360 178.629 176.300 -0.052 0.000 1.065 107 M CA 1.719 56.971 55.300 -0.080 0.000 1.114 107 M CB -0.434 32.114 32.600 -0.087 0.000 1.361 107 M HN 0.015 nan 8.290 nan 0.000 0.408 108 R N -0.662 119.813 120.500 -0.042 0.000 2.070 108 R HA -0.128 4.212 4.340 -0.000 0.000 0.233 108 R C 1.862 178.137 176.300 -0.043 0.000 1.137 108 R CA 2.108 58.189 56.100 -0.032 0.000 0.945 108 R CB -0.633 29.649 30.300 -0.030 0.000 0.845 108 R HN 0.351 nan 8.270 nan 0.000 0.430 109 V N 0.612 120.490 119.914 -0.059 0.000 2.324 109 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 109 V C 2.407 178.474 176.094 -0.046 0.000 1.060 109 V CA 2.148 64.413 62.300 -0.058 0.000 1.042 109 V CB -0.949 30.829 31.823 -0.076 0.000 0.650 109 V HN 0.712 nan 8.190 nan 0.000 0.450 110 G N -0.616 108.153 108.800 -0.051 0.000 2.404 110 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 110 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 110 G C 1.565 176.447 174.900 -0.030 0.000 1.174 110 G CA 0.762 45.836 45.100 -0.042 0.000 0.780 110 G HN 0.456 nan 8.290 nan 0.000 0.537 111 L N 0.326 121.531 121.223 -0.029 0.000 2.093 111 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 111 L C 2.508 179.368 176.870 -0.017 0.000 1.085 111 L CA 1.033 55.860 54.840 -0.021 0.000 0.755 111 L CB -0.378 41.670 42.059 -0.018 0.000 0.904 111 L HN 0.096 nan 8.230 nan 0.000 0.435 112 D N -0.233 120.155 120.400 -0.020 0.000 2.097 112 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 112 D C 2.399 178.691 176.300 -0.013 0.000 0.989 112 D CA 1.837 55.827 54.000 -0.017 0.000 0.827 112 D CB -0.075 40.712 40.800 -0.021 0.000 0.966 112 D HN 0.294 nan 8.370 nan 0.000 0.456 113 S N -1.241 114.450 115.700 -0.014 0.000 2.446 113 S HA 0.162 4.632 4.470 -0.000 0.000 0.225 113 S C 1.877 176.475 174.600 -0.003 0.000 1.016 113 S CA 1.120 59.316 58.200 -0.007 0.000 0.943 113 S CB 0.298 63.496 63.200 -0.004 0.000 0.786 113 S HN 0.353 nan 8.310 nan 0.000 0.508 114 G N 0.245 109.041 108.800 -0.007 0.000 2.179 114 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 114 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 114 G C 0.030 174.929 174.900 -0.001 0.000 0.977 114 G CA 0.115 45.212 45.100 -0.005 0.000 0.641 114 G HN 0.780 nan 8.290 nan 0.000 0.533 115 V N 1.897 121.812 119.914 0.001 0.000 2.407 115 V HA 0.452 4.572 4.120 -0.000 0.000 0.278 115 V C -1.656 174.433 176.094 -0.008 0.000 1.037 115 V CA -1.654 60.651 62.300 0.008 0.000 0.900 115 V CB 1.539 33.378 31.823 0.027 0.000 0.983 115 V HN 0.094 nan 8.190 nan 0.000 0.459 116 P HA 0.116 nan 4.420 nan 0.000 0.267 116 P C -0.746 176.530 177.300 -0.039 0.000 1.209 116 P CA 0.172 63.258 63.100 -0.023 0.000 0.763 116 P CB 0.469 32.159 31.700 -0.016 0.000 0.816 117 V N 6.270 126.150 119.914 -0.057 0.000 2.357 117 V HA 0.237 4.357 4.120 -0.000 0.000 0.284 117 V C 0.296 176.329 176.094 -0.102 0.000 1.018 117 V CA -0.583 61.667 62.300 -0.083 0.000 0.841 117 V CB 1.218 32.985 31.823 -0.092 0.000 0.991 117 V HN 0.364 nan 8.190 nan 0.000 0.437 118 I N 5.195 125.695 120.570 -0.116 0.000 2.395 118 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 118 I C -0.051 175.902 176.117 -0.274 0.000 1.023 118 I CA -0.334 60.875 61.300 -0.152 0.000 1.350 118 I CB 1.393 39.334 38.000 -0.098 0.000 1.409 118 I HN 0.476 nan 8.210 nan 0.000 0.507 119 L N 6.912 127.935 121.223 -0.333 0.000 2.363 119 L HA 0.483 4.823 4.340 -0.000 0.000 0.286 119 L C 0.845 177.185 176.870 -0.883 0.000 1.106 119 L CA 0.471 55.049 54.840 -0.437 0.000 0.859 119 L CB 0.159 42.049 42.059 -0.282 0.000 1.223 119 L HN 0.692 nan 8.230 nan 0.000 0.446 120 G N 6.246 114.442 108.800 -1.007 0.000 4.291 120 G HA2 0.221 4.181 3.960 -0.000 0.000 0.304 120 G HA3 0.221 4.181 3.960 -0.000 0.000 0.304 120 G C -0.189 174.213 174.900 -0.830 0.000 1.264 120 G CA -0.330 43.651 45.100 -1.865 0.000 1.039 120 G HN 0.464 nan 8.290 nan 0.000 0.578 121 L N 1.256 122.192 121.223 -0.477 0.000 2.275 121 L HA 0.540 4.880 4.340 -0.000 0.000 0.288 121 L C -0.576 176.272 176.870 -0.037 0.000 1.046 121 L CA -0.561 54.172 54.840 -0.179 0.000 0.805 121 L CB 1.589 43.553 42.059 -0.158 0.000 1.193 121 L HN 0.009 nan 8.230 nan 0.000 0.426 122 L N 3.981 125.243 121.223 0.064 0.000 2.296 122 L HA 0.419 4.759 4.340 -0.000 0.000 0.286 122 L C 0.066 177.012 176.870 0.127 0.000 1.023 122 L CA -0.504 54.409 54.840 0.121 0.000 0.812 122 L CB 1.907 44.055 42.059 0.148 0.000 1.223 122 L HN 0.576 nan 8.230 nan 0.000 0.421 123 T N 0.631 115.275 114.554 0.150 0.000 3.060 123 T HA 0.553 4.903 4.350 -0.000 0.000 0.367 123 T C -0.317 174.561 174.700 0.297 0.000 1.229 123 T CA -0.685 61.581 62.100 0.277 0.000 1.104 123 T CB 0.744 69.704 68.868 0.152 0.000 1.083 123 T HN 0.326 nan 8.240 nan 0.000 0.524 124 V N 1.664 121.710 119.914 0.220 0.000 3.103 124 V HA 0.593 4.713 4.120 -0.000 0.000 0.318 124 V C 0.695 176.712 176.094 -0.130 0.000 1.114 124 V CA -1.241 61.094 62.300 0.057 0.000 1.020 124 V CB 1.374 33.225 31.823 0.046 0.000 1.085 124 V HN 0.472 nan 8.190 nan 0.000 0.446 125 L N 1.774 122.920 121.223 -0.127 0.000 2.270 125 L HA 0.262 4.602 4.340 -0.000 0.000 0.210 125 L C 0.672 177.446 176.870 -0.160 0.000 1.104 125 L CA 1.313 56.032 54.840 -0.202 0.000 0.804 125 L CB -1.864 40.119 42.059 -0.126 0.000 0.937 125 L HN 1.133 nan 8.230 nan 0.000 0.450 126 N N -3.913 114.733 118.700 -0.090 0.000 3.046 126 N HA 0.075 4.815 4.740 -0.000 0.000 0.243 126 N C 0.394 175.894 175.510 -0.017 0.000 1.452 126 N CA -0.641 52.376 53.050 -0.056 0.000 0.882 126 N CB 0.734 39.191 38.487 -0.050 0.000 1.425 126 N HN -0.268 nan 8.380 nan 0.000 0.517 127 E N 0.163 120.362 120.200 -0.001 0.000 2.070 127 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 127 E C 0.650 177.265 176.600 0.025 0.000 1.004 127 E CA 1.920 58.332 56.400 0.019 0.000 0.805 127 E CB -0.139 29.573 29.700 0.019 0.000 0.744 127 E HN 0.663 nan 8.360 nan 0.000 0.451 128 E N 0.780 120.988 120.200 0.012 0.000 2.070 128 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 128 E C 2.151 178.776 176.600 0.043 0.000 1.004 128 E CA 1.417 57.829 56.400 0.019 0.000 0.805 128 E CB -0.294 29.398 29.700 -0.013 0.000 0.744 128 E HN 0.333 nan 8.360 nan 0.000 0.451 129 Q N -0.117 119.695 119.800 0.020 0.000 2.135 129 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 129 Q C 2.231 178.278 176.000 0.078 0.000 0.981 129 Q CA 1.326 57.156 55.803 0.044 0.000 0.856 129 Q CB -0.231 28.516 28.738 0.015 0.000 0.902 129 Q HN 0.340 nan 8.270 nan 0.000 0.425 130 A N 0.850 123.704 122.820 0.057 0.000 1.841 130 A HA -0.160 4.160 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 0.996 53.064 52.037 0.050 0.000 0.611 130 A CB -0.558 18.478 19.000 0.059 0.000 0.835 130 A HN 0.219 nan 8.150 nan 0.000 0.443 131 L N -1.506 119.750 121.223 0.055 0.000 2.043 131 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 131 L C 2.378 179.285 176.870 0.061 0.000 1.075 131 L CA 1.957 56.825 54.840 0.047 0.000 0.752 131 L CB -1.684 40.408 42.059 0.056 0.000 0.891 131 L HN 0.607 nan 8.230 nan 0.000 0.432 132 Y N 0.692 120.974 120.300 -0.031 0.000 2.165 132 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 132 Y C 2.586 178.456 175.900 -0.050 0.000 1.155 132 Y CA 1.654 59.739 58.100 -0.025 0.000 1.164 132 Y CB -0.125 38.327 38.460 -0.013 0.000 0.978 132 Y HN 0.102 nan 8.280 nan 0.000 0.513 133 R N -0.503 119.957 120.500 -0.067 0.000 2.323 133 R HA 0.154 4.494 4.340 -0.000 0.000 0.198 133 R C 1.574 177.694 176.300 -0.300 0.000 0.988 133 R CA 0.530 56.425 56.100 -0.342 0.000 1.041 133 R CB -0.062 29.927 30.300 -0.518 0.000 0.926 133 R HN 0.297 nan 8.270 nan 0.000 0.476 134 A N -0.179 122.535 122.820 -0.176 0.000 2.345 134 A HA 0.350 4.670 4.320 -0.000 0.000 0.225 134 A C 1.304 178.789 177.584 -0.165 0.000 1.243 134 A CA 0.444 52.387 52.037 -0.155 0.000 0.875 134 A CB 0.174 19.128 19.000 -0.076 0.000 0.929 134 A HN 0.348 nan 8.150 nan 0.000 0.502 135 G N -1.547 107.134 108.800 -0.199 0.000 2.175 135 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.244 135 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.244 135 G C -0.026 174.796 174.900 -0.130 0.000 0.982 135 G CA 0.327 45.315 45.100 -0.187 0.000 0.641 135 G HN 0.328 nan 8.290 nan 0.000 0.527 136 L N 0.459 121.628 121.223 -0.090 0.000 2.454 136 L HA 0.503 4.843 4.340 -0.000 0.000 0.256 136 L C 1.331 178.210 176.870 0.016 0.000 1.136 136 L CA 0.436 55.259 54.840 -0.028 0.000 0.804 136 L CB -0.065 41.994 42.059 0.000 0.000 1.181 136 L HN 0.419 nan 8.230 nan 0.000 0.469 137 N N 0.798 119.531 118.700 0.055 0.000 2.707 137 N HA -0.243 4.497 4.740 -0.000 0.000 0.253 137 N C 0.818 176.432 175.510 0.174 0.000 0.998 137 N CA 0.324 53.443 53.050 0.115 0.000 0.751 137 N CB -1.107 37.475 38.487 0.159 0.000 0.920 137 N HN 1.065 nan 8.380 nan 0.000 0.539 138 G N -2.066 106.778 108.800 0.072 0.000 2.179 138 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 138 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 138 G C 0.469 175.319 174.900 -0.083 0.000 0.977 138 G CA 0.182 45.322 45.100 0.068 0.000 0.641 138 G HN 0.804 nan 8.290 nan 0.000 0.533 139 G N -0.963 107.597 108.800 -0.400 0.000 2.547 139 G HA2 0.557 4.517 3.960 -0.000 0.000 0.291 139 G HA3 0.557 4.517 3.960 -0.000 0.000 0.291 139 G C -0.367 174.311 174.900 -0.369 0.000 1.211 139 G CA 0.064 44.580 45.100 -0.973 0.000 0.950 139 G HN 0.938 nan 8.290 nan 0.000 0.504 140 H N 0.084 118.934 119.070 -0.366 0.000 2.517 140 H HA 0.313 4.869 4.556 0.000 0.000 0.317 140 H C 0.149 175.424 175.328 -0.087 0.000 1.080 140 H CA -0.861 55.078 56.048 -0.180 0.000 1.301 140 H CB 0.902 30.570 29.762 -0.158 0.000 1.425 140 H HN 0.336 nan 8.280 nan 0.000 0.471 141 N N 3.392 121.724 118.700 -0.614 0.000 2.416 141 N HA -0.056 4.684 4.740 -0.000 0.000 0.265 141 N C 0.082 175.082 175.510 -0.850 0.000 1.195 141 N CA 0.278 52.999 53.050 -0.547 0.000 0.943 141 N CB 0.203 38.469 38.487 -0.368 0.000 1.115 141 N HN 0.699 nan 8.380 nan 0.000 0.481 142 H N 1.961 120.502 119.070 -0.881 0.000 2.524 142 H HA 0.091 4.647 4.556 -0.000 0.000 0.282 142 H C 1.786 176.156 175.328 -1.596 0.000 1.016 142 H CA 1.080 56.492 56.048 -1.059 0.000 1.270 142 H CB -0.007 29.239 29.762 -0.859 0.000 1.394 142 H HN 0.726 nan 8.280 nan 0.000 0.568 143 G N 0.263 108.403 108.800 -1.100 0.000 2.432 143 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 143 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 143 G C 1.478 176.161 174.900 -0.362 0.000 1.135 143 G CA 0.841 45.527 45.100 -0.690 0.000 0.767 143 G HN 0.474 nan 8.290 nan 0.000 0.550 144 N N 0.834 119.318 118.700 -0.361 0.000 2.043 144 N HA -0.126 4.614 4.740 -0.000 0.000 0.193 144 N C 1.637 177.087 175.510 -0.101 0.000 1.037 144 N CA 1.242 54.192 53.050 -0.166 0.000 0.851 144 N CB -0.157 38.246 38.487 -0.140 0.000 1.027 144 N HN 0.180 nan 8.380 nan 0.000 0.422 145 D N 0.462 120.746 120.400 -0.195 0.000 2.123 145 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 145 D C 1.669 178.029 176.300 0.099 0.000 0.992 145 D CA 0.907 54.874 54.000 -0.054 0.000 0.833 145 D CB -0.386 40.360 40.800 -0.091 0.000 0.954 145 D HN 0.451 nan 8.370 nan 0.000 0.455 146 W N 1.479 122.785 121.300 0.008 0.000 2.363 146 W HA 0.046 4.706 4.660 0.000 0.000 0.296 146 W C 2.573 179.081 176.519 -0.018 0.000 1.212 146 W CA 0.742 58.086 57.345 -0.002 0.000 1.260 146 W CB -1.506 27.958 29.460 0.006 0.000 1.131 146 W HN 0.025 nan 8.180 nan 0.000 0.530 147 G N 0.174 109.082 108.800 0.180 0.000 2.421 147 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 147 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 147 G C 1.755 176.648 174.900 -0.011 0.000 1.171 147 G CA 1.602 46.757 45.100 0.092 0.000 0.775 147 G HN 0.231 nan 8.290 nan 0.000 0.543 148 S N 1.107 116.804 115.700 -0.004 0.000 2.368 148 S HA -0.013 4.457 4.470 -0.000 0.000 0.225 148 S C 2.783 177.304 174.600 -0.133 0.000 1.030 148 S CA 1.203 59.302 58.200 -0.168 0.000 0.999 148 S CB -0.397 62.840 63.200 0.061 0.000 0.844 148 S HN 0.596 nan 8.310 nan 0.000 0.459 149 A N 1.700 124.521 122.820 0.001 0.000 1.902 149 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 149 A C 2.366 179.940 177.584 -0.017 0.000 1.181 149 A CA 1.759 53.806 52.037 0.017 0.000 0.623 149 A CB -1.140 17.911 19.000 0.085 0.000 0.818 149 A HN 0.515 nan 8.150 nan 0.000 0.443 150 A N -0.497 122.317 122.820 -0.011 0.000 1.865 150 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 150 A C 2.254 179.805 177.584 -0.054 0.000 1.191 150 A CA 1.936 53.960 52.037 -0.022 0.000 0.623 150 A CB -1.111 17.888 19.000 -0.001 0.000 0.826 150 A HN 0.420 nan 8.150 nan 0.000 0.444 151 V N 0.060 119.901 119.914 -0.122 0.000 2.255 151 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 151 V C 2.571 178.605 176.094 -0.101 0.000 1.051 151 V CA 2.477 64.687 62.300 -0.149 0.000 1.018 151 V CB -0.803 30.803 31.823 -0.360 0.000 0.641 151 V HN 0.772 nan 8.190 nan 0.000 0.445 152 E N -0.543 119.590 120.200 -0.111 0.000 2.058 152 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 152 E C 2.285 178.869 176.600 -0.026 0.000 0.997 152 E CA 1.609 57.978 56.400 -0.052 0.000 0.801 152 E CB -0.084 29.595 29.700 -0.037 0.000 0.746 152 E HN 0.365 nan 8.360 nan 0.000 0.450 153 M N -0.122 119.463 119.600 -0.024 0.000 2.229 153 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 153 M C 2.352 178.647 176.300 -0.009 0.000 1.063 153 M CA 1.337 56.629 55.300 -0.014 0.000 1.114 153 M CB -1.194 31.398 32.600 -0.014 0.000 1.387 153 M HN 0.241 nan 8.290 nan 0.000 0.420 154 G N 0.286 109.080 108.800 -0.010 0.000 2.418 154 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 154 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 154 G C 1.705 176.608 174.900 0.004 0.000 1.158 154 G CA 0.420 45.521 45.100 0.002 0.000 0.771 154 G HN 0.388 nan 8.290 nan 0.000 0.545 155 L N 0.029 121.251 121.223 -0.001 0.000 2.005 155 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 155 L C 2.904 179.776 176.870 0.004 0.000 1.072 155 L CA 1.283 56.125 54.840 0.004 0.000 0.744 155 L CB -0.351 41.710 42.059 0.005 0.000 0.895 155 L HN 0.149 nan 8.230 nan 0.000 0.433 156 K N 0.101 120.502 120.400 0.001 0.000 2.281 156 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 156 K C 2.060 178.661 176.600 0.001 0.000 1.046 156 K CA 1.127 57.415 56.287 0.001 0.000 0.938 156 K CB -0.171 32.329 32.500 -0.000 0.000 0.737 156 K HN 0.314 nan 8.250 nan 0.000 0.458 157 A N 1.122 123.943 122.820 0.002 0.000 1.970 157 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 157 A C 1.234 178.820 177.584 0.004 0.000 1.170 157 A CA 0.626 52.665 52.037 0.003 0.000 0.645 157 A CB -0.107 18.896 19.000 0.005 0.000 0.816 157 A HN 0.073 nan 8.150 nan 0.000 0.447 158 L N 0.000 121.226 121.223 0.005 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.843 54.840 0.004 0.000 0.813 158 L CB 0.000 42.062 42.059 0.006 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502