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 1su2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEHDERTHVP VELRAAGVVL LNERGDILLV QEKGIPGHPE KAGLWHIPSG DATA SEQUENCE AVEDGENPQD AAVREACEET GLRVRPVKFL GAYLGRFPDG VLILRHVWLA DATA SEQUENCE EPEPGQTLAP AFTDEIAEAS FVSREDFAQL YAAGQIRMYQ TKLFYADALR DATA SEQUENCE EKGFPALPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 E N 2.104 122.286 120.200 -0.031 0.000 8.312 2 E HA -0.250 4.099 4.350 -0.003 0.000 0.466 2 E C -0.694 175.931 176.600 0.043 0.000 0.943 2 E CA 1.899 58.250 56.400 -0.083 0.000 1.639 2 E CB -0.314 29.284 29.700 -0.170 0.000 0.994 2 E HN 0.774 nan 8.360 nan 0.000 0.361 3 H N 1.451 120.526 119.070 0.009 0.000 4.787 3 H HA 0.177 4.731 4.556 -0.003 0.000 0.172 3 H C -0.681 174.653 175.328 0.009 0.000 1.110 3 H CA -0.176 55.877 56.048 0.009 0.000 1.314 3 H CB -0.194 29.573 29.762 0.007 0.000 1.491 3 H HN 0.098 nan 8.280 nan 0.000 0.894 4 D N 2.287 122.832 120.400 0.242 0.000 2.549 4 D HA 0.126 4.764 4.640 -0.003 0.000 0.251 4 D C -0.229 176.114 176.300 0.072 0.000 1.153 4 D CA -0.614 53.458 54.000 0.121 0.000 0.861 4 D CB 1.455 42.327 40.800 0.119 0.000 1.207 4 D HN 0.534 nan 8.370 nan 0.000 0.543 5 E N 2.161 122.384 120.200 0.039 0.000 2.413 5 E HA 0.205 4.554 4.350 -0.003 0.000 0.263 5 E C 0.590 177.212 176.600 0.036 0.000 1.015 5 E CA -0.063 56.357 56.400 0.034 0.000 0.916 5 E CB 1.006 30.717 29.700 0.019 0.000 0.947 5 E HN 0.300 nan 8.360 nan 0.000 0.440 6 R N 0.625 121.150 120.500 0.041 0.000 2.680 6 R HA 0.325 4.663 4.340 -0.003 0.000 0.269 6 R C -0.937 175.394 176.300 0.052 0.000 1.026 6 R CA -0.781 55.345 56.100 0.042 0.000 0.889 6 R CB 0.470 30.797 30.300 0.045 0.000 1.241 6 R HN 0.555 nan 8.270 nan 0.000 0.463 7 T N -1.461 113.124 114.554 0.052 0.000 2.927 7 T HA 0.335 4.684 4.350 -0.003 0.000 0.281 7 T C -0.120 174.644 174.700 0.106 0.000 0.998 7 T CA -0.493 61.650 62.100 0.072 0.000 1.019 7 T CB 0.934 69.834 68.868 0.053 0.000 1.061 7 T HN 0.657 nan 8.240 nan 0.000 0.518 8 H N -0.310 118.770 119.070 0.016 0.000 2.548 8 H HA 0.521 5.076 4.556 -0.003 0.000 0.331 8 H C -0.939 174.399 175.328 0.017 0.000 1.093 8 H CA -0.606 55.452 56.048 0.017 0.000 1.367 8 H CB 0.623 30.395 29.762 0.016 0.000 1.455 8 H HN 0.458 nan 8.280 nan 0.000 0.519 9 V N 8.194 127.850 119.914 -0.431 0.000 2.284 9 V HA 0.252 4.370 4.120 -0.003 0.000 0.274 9 V C -2.099 173.705 176.094 -0.483 0.000 1.023 9 V CA -1.672 60.445 62.300 -0.305 0.000 0.808 9 V CB 0.534 32.260 31.823 -0.160 0.000 1.035 9 V HN 0.844 nan 8.190 nan 0.000 0.445 10 P HA 0.123 nan 4.420 nan 0.000 0.264 10 P C -0.547 176.699 177.300 -0.090 0.000 1.193 10 P CA 0.146 63.133 63.100 -0.187 0.000 0.763 10 P CB 0.669 32.374 31.700 0.009 0.000 0.810 11 V N 4.299 124.187 119.914 -0.043 0.000 2.313 11 V HA 0.087 4.205 4.120 -0.003 0.000 0.278 11 V C 1.045 177.163 176.094 0.040 0.000 1.017 11 V CA -0.089 62.211 62.300 -0.001 0.000 0.823 11 V CB 1.037 32.862 31.823 0.003 0.000 1.010 11 V HN 0.491 nan 8.190 nan 0.000 0.443 12 E N 3.919 124.148 120.200 0.048 0.000 2.107 12 E HA 0.069 4.417 4.350 -0.003 0.000 0.191 12 E C 0.084 176.722 176.600 0.064 0.000 0.982 12 E CA 0.956 57.390 56.400 0.057 0.000 0.809 12 E CB 0.148 29.882 29.700 0.057 0.000 0.756 12 E HN 0.581 nan 8.360 nan 0.000 0.459 13 L N 0.447 121.719 121.223 0.081 0.000 2.362 13 L HA 0.550 4.888 4.340 -0.003 0.000 0.271 13 L C -0.318 176.606 176.870 0.091 0.000 1.002 13 L CA -0.781 54.112 54.840 0.089 0.000 0.818 13 L CB 2.022 44.159 42.059 0.131 0.000 1.298 13 L HN -0.157 nan 8.230 nan 0.000 0.420 14 R N 1.506 122.061 120.500 0.091 0.000 2.628 14 R HA 0.832 5.171 4.340 -0.003 0.000 0.288 14 R C -1.198 175.166 176.300 0.106 0.000 0.980 14 R CA -0.631 55.548 56.100 0.131 0.000 0.891 14 R CB 2.444 32.834 30.300 0.150 0.000 1.188 14 R HN 0.726 nan 8.270 nan 0.000 0.450 15 A N 1.362 124.269 122.820 0.144 0.000 2.413 15 A HA 0.922 5.240 4.320 -0.003 0.000 0.307 15 A C -1.374 176.313 177.584 0.172 0.000 1.087 15 A CA -0.656 51.441 52.037 0.099 0.000 0.750 15 A CB 1.975 21.001 19.000 0.043 0.000 1.296 15 A HN 0.721 nan 8.150 nan 0.000 0.423 16 A N 0.344 123.238 122.820 0.123 0.000 2.427 16 A HA 0.892 5.210 4.320 -0.003 0.000 0.298 16 A C -0.083 177.593 177.584 0.154 0.000 1.036 16 A CA 0.103 52.265 52.037 0.208 0.000 0.701 16 A CB 1.457 20.556 19.000 0.166 0.000 1.250 16 A HN 2.214 nan 8.150 nan 0.000 0.412 17 G N -0.492 108.428 108.800 0.200 0.000 2.788 17 G HA2 0.848 4.807 3.960 -0.003 0.000 0.293 17 G HA3 0.848 4.807 3.960 -0.003 0.000 0.293 17 G C -0.885 174.116 174.900 0.168 0.000 1.392 17 G CA 0.063 45.242 45.100 0.132 0.000 0.810 17 G HN 2.060 nan 8.290 nan 0.000 0.508 18 V N -2.816 117.160 119.914 0.103 0.000 3.007 18 V HA 0.827 4.946 4.120 -0.003 0.000 0.311 18 V C -0.816 175.302 176.094 0.041 0.000 1.120 18 V CA -1.056 61.306 62.300 0.103 0.000 0.980 18 V CB 1.677 33.557 31.823 0.096 0.000 1.033 18 V HN 0.755 nan 8.190 nan 0.000 0.429 19 V N 4.725 124.659 119.914 0.032 0.000 2.294 19 V HA 0.379 4.497 4.120 -0.003 0.000 0.272 19 V C -0.115 175.994 176.094 0.026 0.000 1.027 19 V CA -0.417 61.881 62.300 -0.003 0.000 0.823 19 V CB 1.017 32.846 31.823 0.009 0.000 1.030 19 V HN 0.819 nan 8.190 nan 0.000 0.457 20 L N 7.244 128.468 121.223 0.001 0.000 2.260 20 L HA 0.570 4.909 4.340 -0.003 0.000 0.289 20 L C -0.626 176.304 176.870 0.100 0.000 1.057 20 L CA 0.176 55.050 54.840 0.058 0.000 0.811 20 L CB 1.021 43.100 42.059 0.033 0.000 1.184 20 L HN 0.517 nan 8.230 nan 0.000 0.429 21 L N 5.121 126.432 121.223 0.146 0.000 2.334 21 L HA 0.447 4.786 4.340 -0.003 0.000 0.276 21 L C 0.145 177.114 176.870 0.165 0.000 1.014 21 L CA -0.914 54.017 54.840 0.151 0.000 0.815 21 L CB 1.852 43.993 42.059 0.137 0.000 1.268 21 L HN 0.641 nan 8.230 nan 0.000 0.428 22 N N 0.678 119.421 118.700 0.071 0.000 2.495 22 N HA 0.101 4.840 4.740 -0.003 0.000 0.294 22 N C 0.395 175.907 175.510 0.004 0.000 1.276 22 N CA -0.619 52.388 53.050 -0.071 0.000 0.973 22 N CB 0.318 38.536 38.487 -0.447 0.000 1.143 22 N HN 0.430 nan 8.380 nan 0.000 0.589 23 E N -0.593 119.610 120.200 0.006 0.000 2.333 23 E HA -0.079 4.269 4.350 -0.003 0.000 0.198 23 E C 1.080 177.787 176.600 0.179 0.000 1.007 23 E CA 1.164 57.643 56.400 0.131 0.000 0.845 23 E CB -0.285 29.451 29.700 0.062 0.000 0.766 23 E HN 0.519 nan 8.360 nan 0.000 0.507 24 R N -0.664 119.812 120.500 -0.040 0.000 2.312 24 R HA 0.234 4.573 4.340 -0.003 0.000 0.205 24 R C 0.807 176.793 176.300 -0.524 0.000 0.904 24 R CA 0.522 56.553 56.100 -0.115 0.000 1.052 24 R CB 0.488 30.727 30.300 -0.101 0.000 1.014 24 R HN 0.283 nan 8.270 nan 0.000 0.503 25 G N 1.587 109.886 108.800 -0.835 0.000 2.141 25 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.231 25 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.231 25 G C -0.412 174.287 174.900 -0.334 0.000 0.984 25 G CA -0.138 44.250 45.100 -1.185 0.000 0.660 25 G HN 0.251 nan 8.290 nan 0.000 0.525 26 D N -0.077 120.224 120.400 -0.166 0.000 2.372 26 D HA 0.456 5.094 4.640 -0.003 0.000 0.243 26 D C 0.605 176.952 176.300 0.078 0.000 1.121 26 D CA 0.026 54.039 54.000 0.022 0.000 0.898 26 D CB 1.873 42.707 40.800 0.057 0.000 1.202 26 D HN 0.386 nan 8.370 nan 0.000 0.428 27 I N 1.458 121.989 120.570 -0.064 0.000 2.460 27 I HA 0.192 4.360 4.170 -0.003 0.000 0.298 27 I C -1.024 174.975 176.117 -0.197 0.000 0.989 27 I CA -1.019 60.108 61.300 -0.288 0.000 1.173 27 I CB 1.381 38.764 38.000 -1.028 0.000 1.338 27 I HN 0.090 nan 8.210 nan 0.000 0.456 28 L N 8.460 129.497 121.223 -0.309 0.000 2.278 28 L HA 0.479 4.817 4.340 -0.003 0.000 0.287 28 L C -1.297 175.421 176.870 -0.253 0.000 1.072 28 L CA 0.305 54.812 54.840 -0.556 0.000 0.819 28 L CB 0.412 42.047 42.059 -0.707 0.000 1.176 28 L HN 0.502 nan 8.230 nan 0.000 0.435 29 L N 5.278 126.418 121.223 -0.139 0.000 2.341 29 L HA 0.690 5.028 4.340 -0.003 0.000 0.267 29 L C -0.839 176.144 176.870 0.189 0.000 1.009 29 L CA -1.130 53.757 54.840 0.079 0.000 0.819 29 L CB 2.253 44.428 42.059 0.193 0.000 1.323 29 L HN 0.233 nan 8.230 nan 0.000 0.425 30 V N 1.179 121.128 119.914 0.059 0.000 2.513 30 V HA 0.365 4.483 4.120 -0.003 0.000 0.299 30 V C -0.406 175.387 176.094 -0.502 0.000 1.035 30 V CA -0.565 61.634 62.300 -0.168 0.000 0.889 30 V CB 1.703 33.389 31.823 -0.228 0.000 0.988 30 V HN 0.759 nan 8.190 nan 0.000 0.440 31 Q N 2.740 122.138 119.800 -0.669 0.000 2.282 31 Q HA 0.430 4.769 4.340 -0.003 0.000 0.260 31 Q C -0.446 175.234 176.000 -0.534 0.000 0.964 31 Q CA -0.623 54.542 55.803 -1.064 0.000 0.880 31 Q CB 1.627 29.297 28.738 -1.780 0.000 1.286 31 Q HN 0.798 nan 8.270 nan 0.000 0.445 32 E N 2.319 122.284 120.200 -0.392 0.000 2.390 32 E HA -0.023 4.326 4.350 -0.003 0.000 0.261 32 E C 0.184 176.689 176.600 -0.158 0.000 1.076 32 E CA -0.213 56.100 56.400 -0.145 0.000 0.905 32 E CB 0.976 30.653 29.700 -0.038 0.000 0.984 32 E HN 0.536 nan 8.360 nan 0.000 0.427 33 K N 0.737 121.090 120.400 -0.078 0.000 2.002 33 K HA -0.077 4.241 4.320 -0.003 0.000 0.209 33 K C 0.435 176.992 176.600 -0.072 0.000 1.048 33 K CA 1.562 57.807 56.287 -0.069 0.000 0.930 33 K CB 0.058 32.539 32.500 -0.032 0.000 0.714 33 K HN 0.589 nan 8.250 nan 0.000 0.438 34 G N -0.922 107.848 108.800 -0.050 0.000 2.601 34 G HA2 0.339 4.297 3.960 -0.003 0.000 0.291 34 G HA3 0.339 4.297 3.960 -0.003 0.000 0.291 34 G C -1.381 173.509 174.900 -0.017 0.000 1.456 34 G CA -0.917 44.160 45.100 -0.038 0.000 0.804 34 G HN 0.023 nan 8.290 nan 0.000 0.499 35 I N 0.719 121.286 120.570 -0.004 0.000 2.529 35 I HA 0.196 4.365 4.170 -0.003 0.000 0.284 35 I C -1.887 174.245 176.117 0.025 0.000 1.082 35 I CA -1.637 59.672 61.300 0.015 0.000 1.406 35 I CB 1.051 39.066 38.000 0.025 0.000 1.405 35 I HN 0.104 nan 8.210 nan 0.000 0.548 36 P HA 0.035 nan 4.420 nan 0.000 0.238 36 P C 0.816 178.147 177.300 0.052 0.000 1.434 36 P CA 0.989 64.109 63.100 0.034 0.000 1.292 36 P CB -0.123 31.597 31.700 0.034 0.000 1.804 37 G N 0.781 109.608 108.800 0.046 0.000 2.992 37 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.229 37 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.229 37 G C 0.675 175.609 174.900 0.056 0.000 1.969 37 G CA -0.331 44.805 45.100 0.061 0.000 1.603 37 G HN 0.414 nan 8.290 nan 0.000 0.573 38 H N 2.657 121.728 119.070 0.001 0.000 1.619 38 H HA 0.392 4.946 4.556 -0.003 0.000 0.280 38 H C -0.700 174.627 175.328 -0.001 0.000 1.892 38 H CA 1.173 57.221 56.048 0.001 0.000 1.333 38 H CB -0.892 28.871 29.762 0.002 0.000 1.733 38 H HN 0.385 nan 8.280 nan 0.000 0.485 39 P HA -0.142 nan 4.420 nan 0.000 0.282 39 P C -0.347 176.961 177.300 0.013 0.000 1.522 39 P CA 0.731 63.858 63.100 0.045 0.000 1.163 39 P CB 0.233 31.978 31.700 0.075 0.000 1.149 40 E N 0.689 120.894 120.200 0.008 0.000 1.964 40 E HA -0.002 4.346 4.350 -0.003 0.000 0.264 40 E C 0.698 177.300 176.600 0.003 0.000 1.120 40 E CA -0.247 56.152 56.400 -0.001 0.000 1.061 40 E CB -0.666 29.030 29.700 -0.006 0.000 1.190 40 E HN 0.250 nan 8.360 nan 0.000 0.459 41 K N 2.035 122.439 120.400 0.007 0.000 2.552 41 K HA -0.354 3.964 4.320 -0.003 0.000 0.190 41 K C 0.303 176.905 176.600 0.002 0.000 0.671 41 K CA 1.653 57.944 56.287 0.007 0.000 0.868 41 K CB -1.552 30.946 32.500 -0.003 0.000 0.308 41 K HN 0.812 nan 8.250 nan 0.000 1.037 42 A N 0.624 123.434 122.820 -0.016 0.000 3.309 42 A HA 0.231 4.549 4.320 -0.003 0.000 0.255 42 A C 0.465 178.024 177.584 -0.041 0.000 1.253 42 A CA 0.698 52.725 52.037 -0.017 0.000 0.735 42 A CB -1.874 17.135 19.000 0.014 0.000 1.083 42 A HN 1.364 nan 8.150 nan 0.000 0.378 43 G N 0.487 109.225 108.800 -0.102 0.000 2.559 43 G HA2 0.455 4.413 3.960 -0.003 0.000 0.235 43 G HA3 0.455 4.413 3.960 -0.003 0.000 0.235 43 G C 0.453 175.224 174.900 -0.216 0.000 1.266 43 G CA 0.084 45.093 45.100 -0.152 0.000 0.847 43 G HN 1.126 nan 8.290 nan 0.000 0.583 44 L N -0.297 120.846 121.223 -0.132 0.000 2.454 44 L HA 0.434 4.772 4.340 -0.003 0.000 0.256 44 L C -0.248 176.506 176.870 -0.194 0.000 1.136 44 L CA -0.691 54.119 54.840 -0.050 0.000 0.804 44 L CB 1.054 43.158 42.059 0.075 0.000 1.181 44 L HN 0.549 nan 8.230 nan 0.000 0.469 45 W N -0.446 120.863 121.300 0.015 0.000 2.570 45 W HA 0.494 5.152 4.660 -0.003 0.000 0.337 45 W C -0.124 176.426 176.519 0.053 0.000 1.067 45 W CA -0.089 57.229 57.345 -0.044 0.000 1.229 45 W CB 1.064 30.514 29.460 -0.016 0.000 1.355 45 W HN 0.495 nan 8.180 nan 0.000 0.555 46 H N -0.360 118.889 119.070 0.297 0.000 2.990 46 H HA 0.605 5.160 4.556 -0.003 0.000 0.336 46 H C -0.488 174.946 175.328 0.176 0.000 1.306 46 H CA -1.612 54.566 56.048 0.216 0.000 1.118 46 H CB 0.320 30.166 29.762 0.140 0.000 1.856 46 H HN 0.455 nan 8.280 nan 0.000 0.538 47 I N -1.657 119.127 120.570 0.357 0.000 2.823 47 I HA 0.461 4.629 4.170 -0.003 0.000 0.290 47 I C -2.413 173.865 176.117 0.268 0.000 1.091 47 I CA -2.323 59.105 61.300 0.213 0.000 1.365 47 I CB 0.636 38.714 38.000 0.131 0.000 1.427 47 I HN 0.298 nan 8.210 nan 0.000 0.583 48 P HA 0.137 nan 4.420 nan 0.000 0.271 48 P C -0.774 176.589 177.300 0.105 0.000 1.226 48 P CA 0.233 63.400 63.100 0.113 0.000 0.765 48 P CB 0.817 32.536 31.700 0.030 0.000 0.835 49 S N 2.162 117.921 115.700 0.099 0.000 2.567 49 S HA 0.814 5.282 4.470 -0.003 0.000 0.270 49 S C -1.078 173.538 174.600 0.027 0.000 1.152 49 S CA -0.217 58.017 58.200 0.057 0.000 0.835 49 S CB 1.125 64.353 63.200 0.047 0.000 1.115 49 S HN 0.534 nan 8.310 nan 0.000 0.459 50 G N 0.702 109.514 108.800 0.020 0.000 2.600 50 G HA2 0.716 4.674 3.960 -0.003 0.000 0.293 50 G HA3 0.716 4.674 3.960 -0.003 0.000 0.293 50 G C -0.727 174.180 174.900 0.012 0.000 1.408 50 G CA -0.052 45.052 45.100 0.007 0.000 0.782 50 G HN 1.271 nan 8.290 nan 0.000 0.482 51 A N -0.541 122.283 122.820 0.006 0.000 2.477 51 A HA 0.530 4.849 4.320 -0.003 0.000 0.246 51 A C 0.304 177.889 177.584 0.001 0.000 1.078 51 A CA -0.065 51.978 52.037 0.010 0.000 0.770 51 A CB 0.379 19.381 19.000 0.004 0.000 1.011 51 A HN 1.225 nan 8.150 nan 0.000 0.494 52 V N 4.382 124.298 119.914 0.004 0.000 2.406 52 V HA 0.150 4.268 4.120 -0.003 0.000 0.272 52 V C 0.301 176.389 176.094 -0.012 0.000 1.043 52 V CA -0.654 61.636 62.300 -0.018 0.000 0.915 52 V CB 0.906 32.708 31.823 -0.035 0.000 0.988 52 V HN 0.931 nan 8.190 nan 0.000 0.466 53 E N 2.528 122.716 120.200 -0.020 0.000 2.418 53 E HA 0.024 4.373 4.350 -0.003 0.000 0.261 53 E C -0.240 176.355 176.600 -0.009 0.000 1.070 53 E CA -0.224 56.168 56.400 -0.014 0.000 0.931 53 E CB 0.496 30.184 29.700 -0.019 0.000 0.954 53 E HN 0.726 nan 8.360 nan 0.000 0.439 54 D N -0.179 120.220 120.400 -0.002 0.000 2.434 54 D HA 0.198 4.836 4.640 -0.003 0.000 0.252 54 D C 1.090 177.389 176.300 -0.001 0.000 1.185 54 D CA 1.616 55.618 54.000 0.004 0.000 0.886 54 D CB 0.118 40.923 40.800 0.008 0.000 1.148 54 D HN 0.554 nan 8.370 nan 0.000 0.483 55 G N 3.129 111.929 108.800 0.000 0.000 2.241 55 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.244 55 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.244 55 G C 0.230 175.120 174.900 -0.016 0.000 0.998 55 G CA 0.392 45.489 45.100 -0.005 0.000 0.621 55 G HN 0.723 nan 8.290 nan 0.000 0.519 56 E N 0.900 121.085 120.200 -0.024 0.000 2.343 56 E HA 0.473 4.822 4.350 -0.003 0.000 0.269 56 E C 0.301 176.869 176.600 -0.052 0.000 1.047 56 E CA -0.774 55.603 56.400 -0.038 0.000 0.874 56 E CB 0.702 30.376 29.700 -0.043 0.000 1.033 56 E HN 0.178 nan 8.360 nan 0.000 0.409 57 N N 3.228 121.889 118.700 -0.064 0.000 2.440 57 N HA -0.009 4.730 4.740 -0.003 0.000 0.265 57 N C -1.688 173.748 175.510 -0.124 0.000 1.239 57 N CA -1.231 51.770 53.050 -0.080 0.000 0.909 57 N CB 0.879 39.315 38.487 -0.085 0.000 1.066 57 N HN 0.374 nan 8.380 nan 0.000 0.474 58 P HA -0.160 nan 4.420 nan 0.000 0.216 58 P C 1.220 178.337 177.300 -0.306 0.000 1.150 58 P CA 1.171 64.166 63.100 -0.175 0.000 0.837 58 P CB 0.231 31.767 31.700 -0.274 0.000 0.786 59 Q N -0.253 119.258 119.800 -0.482 0.000 2.079 59 Q HA -0.191 4.148 4.340 -0.003 0.000 0.200 59 Q C 1.477 177.088 176.000 -0.648 0.000 0.974 59 Q CA 1.596 56.732 55.803 -1.112 0.000 0.840 59 Q CB -0.414 27.853 28.738 -0.784 0.000 0.898 59 Q HN 0.153 nan 8.270 nan 0.000 0.430 60 D N 0.176 120.360 120.400 -0.359 0.000 2.144 60 D HA -0.129 4.509 4.640 -0.003 0.000 0.199 60 D C 1.692 177.872 176.300 -0.199 0.000 0.984 60 D CA 1.256 55.113 54.000 -0.238 0.000 0.834 60 D CB -0.200 40.507 40.800 -0.155 0.000 0.955 60 D HN 0.400 nan 8.370 nan 0.000 0.465 61 A N 1.112 123.820 122.820 -0.186 0.000 1.933 61 A HA -0.057 4.262 4.320 -0.003 0.000 0.218 61 A C 2.332 179.850 177.584 -0.110 0.000 1.175 61 A CA 2.120 54.084 52.037 -0.121 0.000 0.628 61 A CB -0.646 18.298 19.000 -0.093 0.000 0.814 61 A HN 0.235 nan 8.150 nan 0.000 0.444 62 A N -0.556 122.166 122.820 -0.163 0.000 1.902 62 A HA -0.019 4.300 4.320 -0.003 0.000 0.217 62 A C 2.238 179.763 177.584 -0.097 0.000 1.181 62 A CA 1.843 53.825 52.037 -0.091 0.000 0.623 62 A CB -0.937 17.999 19.000 -0.106 0.000 0.818 62 A HN 0.389 nan 8.150 nan 0.000 0.443 63 V N 0.450 120.266 119.914 -0.165 0.000 2.295 63 V HA -0.267 3.851 4.120 -0.003 0.000 0.246 63 V C 2.701 178.748 176.094 -0.078 0.000 1.049 63 V CA 2.326 64.555 62.300 -0.119 0.000 1.024 63 V CB -0.860 30.875 31.823 -0.146 0.000 0.648 63 V HN 0.760 nan 8.190 nan 0.000 0.447 64 R N 0.164 120.615 120.500 -0.083 0.000 2.070 64 R HA -0.187 4.152 4.340 -0.003 0.000 0.233 64 R C 2.244 178.518 176.300 -0.043 0.000 1.137 64 R CA 1.875 57.939 56.100 -0.060 0.000 0.945 64 R CB -0.361 29.903 30.300 -0.061 0.000 0.845 64 R HN 0.424 nan 8.270 nan 0.000 0.430 65 E N 0.662 120.840 120.200 -0.038 0.000 2.085 65 E HA -0.179 4.169 4.350 -0.003 0.000 0.194 65 E C 1.964 178.555 176.600 -0.015 0.000 0.994 65 E CA 1.419 57.808 56.400 -0.019 0.000 0.801 65 E CB -0.343 29.355 29.700 -0.004 0.000 0.743 65 E HN 0.535 nan 8.360 nan 0.000 0.453 66 A N 0.779 123.589 122.820 -0.016 0.000 1.908 66 A HA -0.229 4.089 4.320 -0.003 0.000 0.218 66 A C 2.604 180.172 177.584 -0.026 0.000 1.181 66 A CA 1.682 53.710 52.037 -0.015 0.000 0.627 66 A CB -1.141 17.852 19.000 -0.012 0.000 0.818 66 A HN 0.438 nan 8.150 nan 0.000 0.445 67 C N -0.404 118.878 119.300 -0.030 0.000 2.446 67 C HA -0.060 4.398 4.460 -0.003 0.000 0.277 67 C C 2.565 177.531 174.990 -0.041 0.000 1.275 67 C CA 1.409 60.407 59.018 -0.032 0.000 1.727 67 C CB -1.336 26.385 27.740 -0.031 0.000 2.010 67 C HN 0.699 nan 8.230 nan 0.000 0.486 68 E N 0.106 120.283 120.200 -0.039 0.000 2.118 68 E HA -0.205 4.143 4.350 -0.003 0.000 0.195 68 E C 2.107 178.674 176.600 -0.055 0.000 0.992 68 E CA 1.576 57.950 56.400 -0.043 0.000 0.804 68 E CB -0.124 29.557 29.700 -0.033 0.000 0.741 68 E HN 0.742 nan 8.360 nan 0.000 0.458 69 E N -0.670 119.503 120.200 -0.046 0.000 2.190 69 E HA -0.060 4.289 4.350 -0.003 0.000 0.191 69 E C 1.943 178.490 176.600 -0.089 0.000 0.978 69 E CA 1.413 57.781 56.400 -0.054 0.000 0.839 69 E CB 0.288 29.981 29.700 -0.011 0.000 0.787 69 E HN 0.251 nan 8.360 nan 0.000 0.473 70 T N -3.652 110.855 114.554 -0.078 0.000 2.985 70 T HA 0.303 4.652 4.350 -0.003 0.000 0.254 70 T C 1.546 176.200 174.700 -0.078 0.000 1.021 70 T CA 0.471 62.518 62.100 -0.089 0.000 0.957 70 T CB 0.918 69.736 68.868 -0.084 0.000 1.047 70 T HN 0.229 nan 8.240 nan 0.000 0.511 71 G N 1.504 110.263 108.800 -0.068 0.000 2.159 71 G HA2 -0.190 3.769 3.960 -0.003 0.000 0.256 71 G HA3 -0.190 3.769 3.960 -0.003 0.000 0.256 71 G C -0.126 174.762 174.900 -0.020 0.000 0.977 71 G CA 0.281 45.350 45.100 -0.052 0.000 0.652 71 G HN 0.645 nan 8.290 nan 0.000 0.531 72 L N 0.759 121.975 121.223 -0.012 0.000 2.295 72 L HA 0.543 4.882 4.340 -0.003 0.000 0.285 72 L C 0.913 177.787 176.870 0.007 0.000 1.035 72 L CA -1.000 53.849 54.840 0.014 0.000 0.806 72 L CB 1.264 43.349 42.059 0.043 0.000 1.214 72 L HN 0.038 nan 8.230 nan 0.000 0.426 73 R N 2.750 123.256 120.500 0.011 0.000 2.298 73 R HA 0.435 4.773 4.340 -0.003 0.000 0.310 73 R C -0.512 175.796 176.300 0.012 0.000 1.068 73 R CA -0.361 55.740 56.100 0.002 0.000 0.957 73 R CB 1.392 31.692 30.300 -0.000 0.000 1.003 73 R HN 0.508 nan 8.270 nan 0.000 0.454 74 V N 0.437 120.353 119.914 0.003 0.000 2.960 74 V HA 0.645 4.764 4.120 -0.003 0.000 0.315 74 V C -0.494 175.599 176.094 -0.003 0.000 1.087 74 V CA -1.344 60.964 62.300 0.014 0.000 0.982 74 V CB 2.268 34.103 31.823 0.021 0.000 1.039 74 V HN 0.723 nan 8.190 nan 0.000 0.437 75 R N 2.961 123.468 120.500 0.012 0.000 2.387 75 R HA 0.568 4.906 4.340 -0.003 0.000 0.314 75 R C -2.810 173.498 176.300 0.013 0.000 0.958 75 R CA -1.857 54.244 56.100 0.002 0.000 0.846 75 R CB 1.689 31.998 30.300 0.017 0.000 1.147 75 R HN 0.613 nan 8.270 nan 0.000 0.447 76 P HA 0.018 nan 4.420 nan 0.000 0.276 76 P C 0.165 177.517 177.300 0.087 0.000 1.235 76 P CA -0.159 62.942 63.100 0.003 0.000 0.772 76 P CB 1.515 33.096 31.700 -0.197 0.000 0.871 77 V N 3.378 123.388 119.914 0.160 0.000 2.788 77 V HA 0.162 4.281 4.120 -0.003 0.000 0.241 77 V C 1.027 177.242 176.094 0.201 0.000 1.083 77 V CA 1.311 63.702 62.300 0.151 0.000 1.103 77 V CB -0.508 31.392 31.823 0.130 0.000 0.800 77 V HN 0.614 nan 8.190 nan 0.000 0.476 78 K N -0.534 120.038 120.400 0.287 0.000 2.572 78 K HA 0.282 4.600 4.320 -0.003 0.000 0.263 78 K C -1.760 175.029 176.600 0.315 0.000 0.932 78 K CA -0.717 55.744 56.287 0.291 0.000 0.838 78 K CB 1.926 34.529 32.500 0.170 0.000 1.366 78 K HN -0.019 nan 8.250 nan 0.000 0.425 79 F N 5.145 125.130 119.950 0.059 0.000 2.495 79 F HA 0.216 4.741 4.527 -0.003 0.000 0.365 79 F C 0.241 175.892 175.800 -0.249 0.000 1.090 79 F CA 0.041 57.775 58.000 -0.445 0.000 1.235 79 F CB 0.537 39.308 39.000 -0.382 0.000 1.119 79 F HN 0.530 nan 8.300 nan 0.000 0.562 80 L N 4.353 124.983 121.223 -0.988 0.000 2.362 80 L HA 0.467 4.805 4.340 -0.003 0.000 0.204 80 L C 1.042 177.502 176.870 -0.683 0.000 1.060 80 L CA 0.460 54.962 54.840 -0.564 0.000 0.827 80 L CB -0.317 41.579 42.059 -0.272 0.000 1.027 80 L HN 0.843 nan 8.230 nan 0.000 0.474 81 G N -0.640 107.277 108.800 -1.471 0.000 2.316 81 G HA2 0.541 4.500 3.960 -0.003 0.000 0.296 81 G HA3 0.541 4.500 3.960 -0.003 0.000 0.296 81 G C -2.207 172.372 174.900 -0.535 0.000 1.399 81 G CA 0.014 44.677 45.100 -0.727 0.000 0.833 81 G HN 0.132 nan 8.290 nan 0.000 0.565 82 A N -0.588 122.239 122.820 0.012 0.000 2.515 82 A HA 0.991 5.310 4.320 -0.003 0.000 0.298 82 A C -1.052 176.618 177.584 0.144 0.000 1.059 82 A CA -0.535 51.479 52.037 -0.038 0.000 0.698 82 A CB 1.408 20.310 19.000 -0.163 0.000 1.289 82 A HN 2.181 nan 8.150 nan 0.000 0.404 83 Y N -0.395 119.874 120.300 -0.053 0.000 2.588 83 Y HA 0.822 5.370 4.550 -0.002 0.000 0.343 83 Y C -1.395 174.471 175.900 -0.057 0.000 1.065 83 Y CA -1.574 56.515 58.100 -0.019 0.000 1.038 83 Y CB 1.300 39.781 38.460 0.034 0.000 1.297 83 Y HN 0.628 nan 8.280 nan 0.000 0.467 84 L N 2.172 123.428 121.223 0.054 0.000 2.329 84 L HA 0.957 5.295 4.340 -0.003 0.000 0.279 84 L C -0.108 176.748 176.870 -0.023 0.000 1.014 84 L CA -0.196 54.616 54.840 -0.046 0.000 0.814 84 L CB 1.665 43.710 42.059 -0.024 0.000 1.257 84 L HN 1.024 nan 8.230 nan 0.000 0.424 85 G N 3.471 112.198 108.800 -0.122 0.000 2.605 85 G HA2 0.658 4.617 3.960 -0.003 0.000 0.296 85 G HA3 0.658 4.617 3.960 -0.003 0.000 0.296 85 G C -1.702 173.057 174.900 -0.235 0.000 1.304 85 G CA -0.775 44.223 45.100 -0.170 0.000 0.941 85 G HN 0.614 nan 8.290 nan 0.000 0.475 86 R N 0.724 121.074 120.500 -0.250 0.000 2.502 86 R HA 0.473 4.812 4.340 -0.003 0.000 0.300 86 R C -1.087 175.080 176.300 -0.222 0.000 0.984 86 R CA -0.628 55.358 56.100 -0.189 0.000 0.882 86 R CB 1.079 31.341 30.300 -0.063 0.000 1.180 86 R HN 0.339 nan 8.270 nan 0.000 0.444 87 F N 4.540 124.495 119.950 0.008 0.000 2.440 87 F HA 0.268 4.793 4.527 -0.003 0.000 0.323 87 F C -1.038 174.769 175.800 0.010 0.000 1.192 87 F CA -1.757 56.248 58.000 0.009 0.000 1.252 87 F CB 0.352 39.354 39.000 0.004 0.000 1.214 87 F HN 0.518 nan 8.300 nan 0.000 0.578 88 P HA -0.195 nan 4.420 nan 0.000 0.217 88 P C 0.687 178.046 177.300 0.098 0.000 1.148 88 P CA 1.651 64.823 63.100 0.120 0.000 0.828 88 P CB -0.051 31.712 31.700 0.104 0.000 0.783 89 D N -2.198 118.271 120.400 0.115 0.000 2.363 89 D HA 0.063 4.702 4.640 -0.003 0.000 0.226 89 D C 1.434 177.780 176.300 0.076 0.000 1.020 89 D CA 0.769 54.814 54.000 0.075 0.000 0.892 89 D CB -0.888 39.942 40.800 0.051 0.000 0.900 89 D HN 0.257 nan 8.370 nan 0.000 0.531 90 G N -0.713 108.145 108.800 0.096 0.000 2.194 90 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.236 90 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.236 90 G C 0.207 175.160 174.900 0.088 0.000 0.987 90 G CA 0.037 45.181 45.100 0.073 0.000 0.635 90 G HN 0.380 nan 8.290 nan 0.000 0.520 91 V N 2.284 122.286 119.914 0.146 0.000 2.585 91 V HA 0.367 4.486 4.120 -0.003 0.000 0.296 91 V C 1.148 177.349 176.094 0.178 0.000 1.035 91 V CA 0.242 62.645 62.300 0.171 0.000 1.084 91 V CB 1.254 33.207 31.823 0.218 0.000 0.953 91 V HN 0.349 nan 8.190 nan 0.000 0.483 92 L N 6.098 127.379 121.223 0.096 0.000 2.334 92 L HA 0.612 4.951 4.340 -0.003 0.000 0.277 92 L C -0.219 176.682 176.870 0.052 0.000 1.075 92 L CA -0.218 54.640 54.840 0.030 0.000 0.804 92 L CB 1.516 43.573 42.059 -0.003 0.000 1.174 92 L HN 0.569 nan 8.230 nan 0.000 0.438 93 I N 3.601 124.156 120.570 -0.025 0.000 2.499 93 I HA 0.347 4.515 4.170 -0.003 0.000 0.288 93 I C -1.493 174.565 176.117 -0.098 0.000 1.048 93 I CA -0.799 60.498 61.300 -0.006 0.000 1.062 93 I CB 1.985 40.010 38.000 0.041 0.000 1.238 93 I HN 0.405 nan 8.210 nan 0.000 0.426 94 L N 8.286 129.470 121.223 -0.065 0.000 2.280 94 L HA 0.542 4.881 4.340 -0.003 0.000 0.287 94 L C -0.617 176.144 176.870 -0.182 0.000 1.023 94 L CA -0.055 54.689 54.840 -0.159 0.000 0.819 94 L CB 0.875 42.871 42.059 -0.104 0.000 1.212 94 L HN 0.547 nan 8.230 nan 0.000 0.420 95 R N 4.677 124.926 120.500 -0.418 0.000 2.312 95 R HA 0.447 4.786 4.340 -0.003 0.000 0.311 95 R C -0.821 175.268 176.300 -0.352 0.000 1.004 95 R CA -0.535 55.343 56.100 -0.370 0.000 0.902 95 R CB 0.888 30.760 30.300 -0.714 0.000 1.073 95 R HN 0.646 nan 8.270 nan 0.000 0.457 96 H N 1.387 120.388 119.070 -0.115 0.000 2.492 96 H HA 0.430 4.985 4.556 -0.002 0.000 0.345 96 H C -0.656 174.546 175.328 -0.209 0.000 1.136 96 H CA -0.969 55.015 56.048 -0.106 0.000 1.202 96 H CB 2.219 32.069 29.762 0.146 0.000 1.524 96 H HN 0.166 nan 8.280 nan 0.000 0.506 97 V N 3.130 122.743 119.914 -0.501 0.000 2.577 97 V HA 0.177 4.296 4.120 -0.003 0.000 0.303 97 V C -0.759 174.944 176.094 -0.651 0.000 1.042 97 V CA -0.859 61.124 62.300 -0.528 0.000 0.872 97 V CB 2.412 33.613 31.823 -1.037 0.000 0.998 97 V HN 0.708 nan 8.190 nan 0.000 0.423 98 W N 4.062 125.258 121.300 -0.174 0.000 2.689 98 W HA 0.574 5.233 4.660 -0.001 0.000 0.340 98 W C -0.585 175.902 176.519 -0.055 0.000 1.060 98 W CA -0.942 56.359 57.345 -0.073 0.000 1.218 98 W CB 2.271 31.753 29.460 0.036 0.000 1.410 98 W HN 0.495 nan 8.180 nan 0.000 0.528 99 L N 3.328 124.663 121.223 0.188 0.000 2.315 99 L HA 0.596 4.935 4.340 -0.003 0.000 0.283 99 L C -0.251 176.730 176.870 0.184 0.000 1.089 99 L CA 0.395 55.326 54.840 0.151 0.000 0.833 99 L CB 0.042 42.178 42.059 0.128 0.000 1.170 99 L HN 0.315 nan 8.230 nan 0.000 0.442 100 A N 5.045 127.953 122.820 0.147 0.000 2.387 100 A HA 0.833 5.152 4.320 -0.003 0.000 0.303 100 A C -0.974 176.678 177.584 0.114 0.000 1.145 100 A CA -0.547 51.564 52.037 0.123 0.000 0.801 100 A CB 1.161 20.220 19.000 0.098 0.000 1.342 100 A HN 0.796 nan 8.150 nan 0.000 0.440 101 E N 0.824 121.083 120.200 0.098 0.000 2.293 101 E HA 0.631 4.979 4.350 -0.003 0.000 0.270 101 E C -3.084 173.568 176.600 0.087 0.000 0.879 101 E CA -2.061 54.400 56.400 0.102 0.000 0.756 101 E CB 2.779 32.533 29.700 0.091 0.000 1.208 101 E HN 0.369 nan 8.360 nan 0.000 0.428 102 P HA 0.114 nan 4.420 nan 0.000 0.282 102 P C -0.660 176.676 177.300 0.060 0.000 1.249 102 P CA -0.260 62.894 63.100 0.091 0.000 0.806 102 P CB 1.031 32.816 31.700 0.142 0.000 0.984 103 E N 2.995 123.221 120.200 0.045 0.000 2.383 103 E HA 0.154 4.502 4.350 -0.003 0.000 0.264 103 E C -1.699 174.919 176.600 0.030 0.000 1.050 103 E CA -1.523 54.895 56.400 0.030 0.000 0.896 103 E CB -0.248 29.464 29.700 0.020 0.000 0.982 103 E HN 0.443 nan 8.360 nan 0.000 0.424 104 P HA -0.027 nan 4.420 nan 0.000 0.270 104 P C 0.318 177.626 177.300 0.015 0.000 1.223 104 P CA 0.107 63.217 63.100 0.016 0.000 0.785 104 P CB 0.437 32.144 31.700 0.012 0.000 0.923 105 G N 0.457 109.264 108.800 0.011 0.000 2.273 105 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.280 105 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.280 105 G C -0.092 174.819 174.900 0.017 0.000 1.047 105 G CA 0.007 45.114 45.100 0.011 0.000 0.869 105 G HN 0.671 nan 8.290 nan 0.000 0.502 106 Q N -0.713 119.102 119.800 0.026 0.000 2.297 106 Q HA 0.667 5.006 4.340 -0.003 0.000 0.268 106 Q C -0.373 175.655 176.000 0.047 0.000 1.045 106 Q CA -0.574 55.251 55.803 0.035 0.000 0.861 106 Q CB 1.822 30.587 28.738 0.045 0.000 1.344 106 Q HN 0.218 nan 8.270 nan 0.000 0.452 107 T N 1.593 116.175 114.554 0.047 0.000 2.797 107 T HA 0.300 4.649 4.350 -0.003 0.000 0.279 107 T C -0.766 173.974 174.700 0.066 0.000 0.991 107 T CA -0.645 61.489 62.100 0.056 0.000 0.979 107 T CB 0.752 69.645 68.868 0.041 0.000 0.943 107 T HN 0.303 nan 8.240 nan 0.000 0.444 108 L N 3.614 124.897 121.223 0.099 0.000 2.477 108 L HA 0.520 4.858 4.340 -0.003 0.000 0.272 108 L C 0.038 176.934 176.870 0.043 0.000 1.157 108 L CA 0.304 55.198 54.840 0.090 0.000 0.889 108 L CB -0.268 41.880 42.059 0.149 0.000 1.158 108 L HN 0.807 nan 8.230 nan 0.000 0.473 109 A N 6.798 129.610 122.820 -0.013 0.000 2.984 109 A HA 0.618 4.936 4.320 -0.003 0.000 0.320 109 A C -2.570 174.898 177.584 -0.194 0.000 1.142 109 A CA -1.093 50.904 52.037 -0.067 0.000 0.772 109 A CB -0.135 18.837 19.000 -0.047 0.000 1.195 109 A HN 0.603 nan 8.150 nan 0.000 0.459 110 P HA 0.260 nan 4.420 nan 0.000 0.267 110 P C 0.098 176.928 177.300 -0.783 0.000 1.200 110 P CA 0.226 63.062 63.100 -0.440 0.000 0.772 110 P CB 0.812 32.311 31.700 -0.335 0.000 0.855 111 A N 3.493 126.018 122.820 -0.491 0.000 2.478 111 A HA 0.402 4.721 4.320 -0.003 0.000 0.327 111 A C -0.562 176.832 177.584 -0.318 0.000 1.431 111 A CA -0.437 51.363 52.037 -0.395 0.000 1.014 111 A CB -0.993 17.900 19.000 -0.180 0.000 1.143 111 A HN 0.320 nan 8.150 nan 0.000 0.532 112 F N 2.438 122.382 119.950 -0.011 0.000 2.506 112 F HA 0.430 4.955 4.527 -0.002 0.000 0.371 112 F C 1.379 177.170 175.800 -0.015 0.000 1.078 112 F CA 0.437 58.427 58.000 -0.017 0.000 1.195 112 F CB 0.543 39.534 39.000 -0.015 0.000 1.099 112 F HN 0.625 nan 8.300 nan 0.000 0.548 113 T N -1.929 112.714 114.554 0.149 0.000 2.654 113 T HA 0.305 4.653 4.350 -0.003 0.000 0.289 113 T C 0.401 175.135 174.700 0.057 0.000 1.062 113 T CA -0.838 61.308 62.100 0.077 0.000 1.041 113 T CB 1.420 70.311 68.868 0.039 0.000 1.417 113 T HN 0.289 nan 8.240 nan 0.000 0.510 114 D N 0.211 120.630 120.400 0.032 0.000 2.371 114 D HA 0.032 4.670 4.640 -0.003 0.000 0.221 114 D C 1.297 177.606 176.300 0.016 0.000 0.986 114 D CA 0.682 54.693 54.000 0.018 0.000 0.899 114 D CB 0.230 41.036 40.800 0.010 0.000 0.902 114 D HN 0.494 nan 8.370 nan 0.000 0.530 115 E N -0.363 119.851 120.200 0.024 0.000 2.434 115 E HA 0.207 4.555 4.350 -0.003 0.000 0.207 115 E C 0.644 177.265 176.600 0.035 0.000 0.929 115 E CA 0.045 56.462 56.400 0.028 0.000 1.001 115 E CB 1.621 31.339 29.700 0.031 0.000 1.016 115 E HN 0.275 nan 8.360 nan 0.000 0.502 116 I N 0.796 121.389 120.570 0.038 0.000 2.418 116 I HA 0.271 4.440 4.170 -0.003 0.000 0.287 116 I C 0.820 176.980 176.117 0.071 0.000 1.008 116 I CA -0.472 60.847 61.300 0.031 0.000 1.104 116 I CB 1.989 40.010 38.000 0.034 0.000 1.264 116 I HN -0.140 nan 8.210 nan 0.000 0.438 117 A N 5.562 128.379 122.820 -0.006 0.000 1.903 117 A HA 0.127 4.446 4.320 -0.003 0.000 0.213 117 A C 0.625 178.293 177.584 0.139 0.000 1.185 117 A CA 1.062 53.099 52.037 -0.001 0.000 0.628 117 A CB 0.117 19.040 19.000 -0.128 0.000 0.830 117 A HN 0.850 nan 8.150 nan 0.000 0.446 118 E N -3.443 116.817 120.200 0.099 0.000 2.368 118 E HA 0.597 4.945 4.350 -0.003 0.000 0.267 118 E C -1.135 175.515 176.600 0.085 0.000 1.216 118 E CA -0.604 55.947 56.400 0.252 0.000 0.891 118 E CB 0.402 30.254 29.700 0.253 0.000 1.524 118 E HN 0.780 nan 8.360 nan 0.000 0.445 119 A N 0.309 123.218 122.820 0.148 0.000 2.549 119 A HA 0.842 5.161 4.320 -0.003 0.000 0.297 119 A C -0.974 176.697 177.584 0.145 0.000 1.061 119 A CA 0.076 52.188 52.037 0.125 0.000 0.690 119 A CB 1.884 20.881 19.000 -0.006 0.000 1.287 119 A HN 1.258 nan 8.150 nan 0.000 0.402 120 S N -0.134 115.635 115.700 0.114 0.000 2.615 120 S HA 0.747 5.216 4.470 -0.003 0.000 0.268 120 S C -1.194 173.322 174.600 -0.141 0.000 1.146 120 S CA -0.709 57.507 58.200 0.026 0.000 0.818 120 S CB 0.400 63.684 63.200 0.141 0.000 1.111 120 S HN 0.735 nan 8.310 nan 0.000 0.465 121 F N 0.977 120.927 119.950 -0.000 0.000 2.410 121 F HA 0.634 5.159 4.527 -0.003 0.000 0.348 121 F C 0.142 175.896 175.800 -0.077 0.000 1.106 121 F CA -0.223 57.751 58.000 -0.043 0.000 1.163 121 F CB 1.526 40.506 39.000 -0.032 0.000 1.129 121 F HN 0.450 nan 8.300 nan 0.000 0.516 122 V N 2.895 122.847 119.914 0.063 0.000 2.588 122 V HA 0.368 4.486 4.120 -0.003 0.000 0.304 122 V C -0.268 175.870 176.094 0.073 0.000 1.042 122 V CA -1.079 61.221 62.300 -0.001 0.000 0.877 122 V CB 1.906 33.662 31.823 -0.110 0.000 0.996 122 V HN 0.841 nan 8.190 nan 0.000 0.425 123 S N 4.714 120.455 115.700 0.070 0.000 2.600 123 S HA 0.283 4.752 4.470 -0.003 0.000 0.265 123 S C 1.079 175.779 174.600 0.166 0.000 1.325 123 S CA -0.272 57.978 58.200 0.083 0.000 1.002 123 S CB 0.782 64.007 63.200 0.041 0.000 0.921 123 S HN 0.649 nan 8.310 nan 0.000 0.554 124 R N 0.745 121.325 120.500 0.134 0.000 2.083 124 R HA -0.119 4.219 4.340 -0.003 0.000 0.237 124 R C 2.216 178.603 176.300 0.145 0.000 1.137 124 R CA 2.033 58.208 56.100 0.126 0.000 0.951 124 R CB -0.490 29.777 30.300 -0.057 0.000 0.851 124 R HN 0.731 nan 8.270 nan 0.000 0.434 125 E N 0.426 120.674 120.200 0.080 0.000 2.077 125 E HA -0.162 4.187 4.350 -0.003 0.000 0.193 125 E C 1.558 178.203 176.600 0.075 0.000 0.989 125 E CA 1.318 57.756 56.400 0.063 0.000 0.800 125 E CB -0.118 29.601 29.700 0.032 0.000 0.746 125 E HN 0.263 nan 8.360 nan 0.000 0.452 126 D N -0.585 119.859 120.400 0.073 0.000 2.224 126 D HA -0.098 4.540 4.640 -0.003 0.000 0.205 126 D C 1.626 177.952 176.300 0.044 0.000 0.965 126 D CA 0.403 54.423 54.000 0.033 0.000 0.852 126 D CB -0.163 40.634 40.800 -0.006 0.000 0.947 126 D HN 0.136 nan 8.370 nan 0.000 0.494 127 F N 2.040 122.003 119.950 0.021 0.000 2.134 127 F HA -0.126 4.399 4.527 -0.003 0.000 0.299 127 F C 2.229 178.089 175.800 0.100 0.000 1.097 127 F CA 1.398 59.438 58.000 0.067 0.000 1.264 127 F CB -0.104 39.034 39.000 0.229 0.000 1.001 127 F HN -0.079 nan 8.300 nan 0.000 0.479 128 A N 0.125 123.059 122.820 0.192 0.000 1.940 128 A HA -0.220 4.098 4.320 -0.003 0.000 0.219 128 A C 2.170 179.769 177.584 0.024 0.000 1.176 128 A CA 1.738 53.843 52.037 0.112 0.000 0.631 128 A CB -0.739 18.328 19.000 0.110 0.000 0.814 128 A HN 0.522 nan 8.150 nan 0.000 0.446 129 Q N -0.360 119.437 119.800 -0.006 0.000 2.079 129 Q HA -0.078 4.261 4.340 -0.003 0.000 0.200 129 Q C 2.238 178.194 176.000 -0.072 0.000 0.974 129 Q CA 1.240 57.028 55.803 -0.026 0.000 0.840 129 Q CB -0.453 28.271 28.738 -0.023 0.000 0.898 129 Q HN 0.729 nan 8.270 nan 0.000 0.430 130 L N -0.495 120.640 121.223 -0.146 0.000 2.042 130 L HA -0.228 4.111 4.340 -0.003 0.000 0.210 130 L C 2.446 179.203 176.870 -0.188 0.000 1.076 130 L CA 1.419 56.146 54.840 -0.188 0.000 0.749 130 L CB -0.613 41.257 42.059 -0.315 0.000 0.893 130 L HN 0.186 nan 8.230 nan 0.000 0.432 131 Y N 0.626 120.689 120.300 -0.395 0.000 2.145 131 Y HA -0.271 4.278 4.550 -0.003 0.000 0.286 131 Y C 2.521 178.347 175.900 -0.122 0.000 1.145 131 Y CA 1.393 59.321 58.100 -0.287 0.000 1.148 131 Y CB -0.321 37.950 38.460 -0.316 0.000 0.981 131 Y HN 0.102 nan 8.280 nan 0.000 0.507 132 A N 0.228 123.026 122.820 -0.037 0.000 1.972 132 A HA -0.097 4.221 4.320 -0.003 0.000 0.219 132 A C 2.238 179.753 177.584 -0.115 0.000 1.169 132 A CA 1.675 53.674 52.037 -0.064 0.000 0.635 132 A CB -1.350 17.656 19.000 0.011 0.000 0.810 132 A HN 0.568 nan 8.150 nan 0.000 0.446 133 A N -1.624 121.135 122.820 -0.101 0.000 2.235 133 A HA 0.400 4.719 4.320 -0.003 0.000 0.208 133 A C 1.746 179.277 177.584 -0.089 0.000 1.172 133 A CA 1.157 53.150 52.037 -0.075 0.000 0.786 133 A CB -1.033 17.941 19.000 -0.043 0.000 0.804 133 A HN 1.913 nan 8.150 nan 0.000 0.479 134 G N -0.954 107.749 108.800 -0.162 0.000 2.198 134 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.257 134 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.257 134 G C 0.435 175.301 174.900 -0.058 0.000 1.042 134 G CA 0.496 45.507 45.100 -0.149 0.000 0.791 134 G HN 0.434 nan 8.290 nan 0.000 0.502 135 Q N -0.771 119.010 119.800 -0.032 0.000 2.282 135 Q HA 0.270 4.608 4.340 -0.003 0.000 0.206 135 Q C 1.051 177.149 176.000 0.163 0.000 0.878 135 Q CA 0.228 56.085 55.803 0.090 0.000 0.944 135 Q CB 0.705 29.528 28.738 0.142 0.000 1.100 135 Q HN 0.609 nan 8.270 nan 0.000 0.509 136 I N 1.584 122.204 120.570 0.083 0.000 2.307 136 I HA 0.165 4.334 4.170 -0.003 0.000 0.289 136 I C 1.487 177.715 176.117 0.184 0.000 1.021 136 I CA -0.264 61.145 61.300 0.182 0.000 1.224 136 I CB 1.460 39.586 38.000 0.210 0.000 1.376 136 I HN -0.026 nan 8.210 nan 0.000 0.470 137 R N 6.511 127.139 120.500 0.215 0.000 2.112 137 R HA -0.053 4.286 4.340 -0.003 0.000 0.242 137 R C 0.347 176.740 176.300 0.155 0.000 1.137 137 R CA 1.990 58.196 56.100 0.176 0.000 0.944 137 R CB 0.012 30.436 30.300 0.207 0.000 0.857 137 R HN 0.575 nan 8.270 nan 0.000 0.435 138 M N 0.746 120.450 119.600 0.174 0.000 2.167 138 M HA 0.176 4.654 4.480 -0.003 0.000 0.333 138 M C -0.091 176.276 176.300 0.112 0.000 1.030 138 M CA -0.773 54.572 55.300 0.075 0.000 0.963 138 M CB 1.694 34.338 32.600 0.073 0.000 1.589 138 M HN 0.193 nan 8.290 nan 0.000 0.431 139 Y N 0.930 121.341 120.300 0.184 0.000 2.384 139 Y HA -0.164 4.385 4.550 -0.002 0.000 0.289 139 Y C 1.525 177.522 175.900 0.161 0.000 1.152 139 Y CA 1.109 59.376 58.100 0.279 0.000 1.258 139 Y CB -0.761 37.841 38.460 0.237 0.000 0.979 139 Y HN 0.571 nan 8.280 nan 0.000 0.549 140 Q N 0.683 120.281 119.800 -0.338 0.000 2.297 140 Q HA -0.118 4.221 4.340 -0.003 0.000 0.208 140 Q C 2.102 178.153 176.000 0.086 0.000 0.981 140 Q CA 2.191 57.824 55.803 -0.284 0.000 0.876 140 Q CB -0.591 27.744 28.738 -0.672 0.000 0.921 140 Q HN 0.584 nan 8.270 nan 0.000 0.446 141 T N 0.340 115.031 114.554 0.228 0.000 2.720 141 T HA -0.210 4.138 4.350 -0.003 0.000 0.268 141 T C 1.619 176.505 174.700 0.309 0.000 1.037 141 T CA 1.557 63.855 62.100 0.330 0.000 1.144 141 T CB -0.137 68.972 68.868 0.401 0.000 0.864 141 T HN 0.315 nan 8.240 nan 0.000 0.444 142 K N 0.701 121.310 120.400 0.348 0.000 2.057 142 K HA 0.016 4.335 4.320 -0.003 0.000 0.206 142 K C 2.236 178.842 176.600 0.010 0.000 1.050 142 K CA 0.921 57.337 56.287 0.215 0.000 0.935 142 K CB -0.263 32.187 32.500 -0.084 0.000 0.715 142 K HN 0.283 nan 8.250 nan 0.000 0.439 143 L N -0.005 121.181 121.223 -0.061 0.000 2.012 143 L HA -0.177 4.161 4.340 -0.003 0.000 0.210 143 L C 2.291 179.010 176.870 -0.252 0.000 1.073 143 L CA 1.302 56.005 54.840 -0.228 0.000 0.748 143 L CB -0.462 41.359 42.059 -0.397 0.000 0.891 143 L HN 0.147 nan 8.230 nan 0.000 0.431 144 F N -1.651 118.286 119.950 -0.022 0.000 2.259 144 F HA -0.200 4.326 4.527 -0.002 0.000 0.298 144 F C 2.439 178.257 175.800 0.029 0.000 1.088 144 F CA 0.813 58.798 58.000 -0.024 0.000 1.358 144 F CB -0.717 38.263 39.000 -0.033 0.000 1.040 144 F HN 0.029 nan 8.300 nan 0.000 0.505 145 Y N 1.029 121.326 120.300 -0.006 0.000 2.181 145 Y HA -0.139 4.409 4.550 -0.002 0.000 0.288 145 Y C 2.312 178.140 175.900 -0.119 0.000 1.146 145 Y CA 0.842 58.852 58.100 -0.150 0.000 1.164 145 Y CB -1.007 37.175 38.460 -0.463 0.000 0.982 145 Y HN -0.006 nan 8.280 nan 0.000 0.515 146 A N 0.181 122.962 122.820 -0.066 0.000 1.902 146 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 146 A C 2.043 179.596 177.584 -0.051 0.000 1.181 146 A CA 1.886 53.836 52.037 -0.145 0.000 0.623 146 A CB -0.759 18.154 19.000 -0.144 0.000 0.818 146 A HN 0.489 nan 8.150 nan 0.000 0.443 147 D N 0.198 120.596 120.400 -0.003 0.000 2.097 147 D HA -0.086 4.553 4.640 -0.003 0.000 0.195 147 D C 2.267 178.611 176.300 0.074 0.000 0.989 147 D CA 1.582 55.600 54.000 0.029 0.000 0.827 147 D CB -0.492 40.346 40.800 0.063 0.000 0.966 147 D HN 0.430 nan 8.370 nan 0.000 0.456 148 A N 0.945 123.841 122.820 0.127 0.000 1.902 148 A HA -0.131 4.187 4.320 -0.003 0.000 0.217 148 A C 2.453 180.145 177.584 0.180 0.000 1.181 148 A CA 0.929 53.062 52.037 0.161 0.000 0.623 148 A CB -0.827 18.297 19.000 0.207 0.000 0.818 148 A HN 0.185 nan 8.150 nan 0.000 0.443 149 L N -1.112 120.198 121.223 0.145 0.000 2.046 149 L HA -0.211 4.127 4.340 -0.003 0.000 0.208 149 L C 2.911 179.858 176.870 0.129 0.000 1.077 149 L CA 1.538 56.479 54.840 0.168 0.000 0.747 149 L CB -0.476 41.565 42.059 -0.030 0.000 0.896 149 L HN 0.362 nan 8.230 nan 0.000 0.432 150 R N -0.379 120.152 120.500 0.052 0.000 2.081 150 R HA -0.139 4.199 4.340 -0.003 0.000 0.235 150 R C 2.244 178.559 176.300 0.024 0.000 1.131 150 R CA 1.080 57.194 56.100 0.023 0.000 0.960 150 R CB -0.246 30.055 30.300 0.002 0.000 0.856 150 R HN 0.350 nan 8.270 nan 0.000 0.436 151 E N 0.655 120.883 120.200 0.046 0.000 2.110 151 E HA -0.158 4.191 4.350 -0.003 0.000 0.193 151 E C 1.641 178.252 176.600 0.018 0.000 0.988 151 E CA 1.088 57.513 56.400 0.041 0.000 0.804 151 E CB 0.087 29.827 29.700 0.066 0.000 0.745 151 E HN 0.156 nan 8.360 nan 0.000 0.458 152 K N -0.721 119.700 120.400 0.034 0.000 2.426 152 K HA 0.072 4.391 4.320 -0.003 0.000 0.193 152 K C 1.093 177.518 176.600 -0.292 0.000 1.028 152 K CA 0.677 56.914 56.287 -0.082 0.000 1.047 152 K CB 0.542 33.072 32.500 0.049 0.000 0.821 152 K HN 0.251 nan 8.250 nan 0.000 0.513 153 G N 1.617 110.319 108.800 -0.164 0.000 2.137 153 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.237 153 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.237 153 G C -0.166 174.608 174.900 -0.210 0.000 1.002 153 G CA -0.264 44.726 45.100 -0.183 0.000 0.702 153 G HN 0.136 nan 8.290 nan 0.000 0.515 154 F N 0.392 120.333 119.950 -0.014 0.000 2.380 154 F HA 0.594 5.119 4.527 -0.003 0.000 0.321 154 F C -1.290 174.483 175.800 -0.045 0.000 1.103 154 F CA -2.393 55.593 58.000 -0.023 0.000 1.067 154 F CB 0.562 39.552 39.000 -0.017 0.000 1.265 154 F HN -0.134 nan 8.300 nan 0.000 0.517 155 P HA 0.231 nan 4.420 nan 0.000 0.269 155 P C -1.013 176.286 177.300 -0.002 0.000 1.215 155 P CA -0.253 62.884 63.100 0.062 0.000 0.780 155 P CB 0.494 32.224 31.700 0.049 0.000 0.898 156 A N 2.766 125.564 122.820 -0.036 0.000 2.327 156 A HA 0.279 4.598 4.320 -0.003 0.000 0.255 156 A C 0.013 177.524 177.584 -0.122 0.000 1.099 156 A CA -0.465 51.518 52.037 -0.091 0.000 0.801 156 A CB -0.325 18.633 19.000 -0.071 0.000 1.062 156 A HN 0.543 nan 8.150 nan 0.000 0.496 157 L N 1.263 122.380 121.223 -0.177 0.000 2.462 157 L HA 0.121 4.459 4.340 -0.003 0.000 0.272 157 L C -1.184 175.647 176.870 -0.066 0.000 1.166 157 L CA -1.086 53.661 54.840 -0.155 0.000 0.880 157 L CB 0.534 42.489 42.059 -0.175 0.000 1.142 157 L HN 0.596 nan 8.230 nan 0.000 0.473 158 P HA -0.038 nan 4.420 nan 0.000 0.217 158 P C -0.085 177.217 177.300 0.003 0.000 1.150 158 P CA 0.758 63.853 63.100 -0.010 0.000 0.832 158 P CB 0.373 32.075 31.700 0.003 0.000 0.787 159 V N 0.000 119.929 119.914 0.026 0.000 2.409 159 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 159 V CA 0.000 62.328 62.300 0.047 0.000 1.235 159 V CB 0.000 31.847 31.823 0.040 0.000 1.184 159 V HN 0.000 nan 8.190 nan 0.000 0.556