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 1rqf_1_D DATA FIRST_RESID 6 DATA SEQUENCE EVSWISWFCG LRGNEFFCEV DEDYIQDKFN LTGLNEQVPH YRQALDMILD DATA SEQUENCE LEPXXXXXXX PNQSDLIEQA AEMLYGLIHA RYILTNRGIA QMLEKYQQGD DATA SEQUENCE FGYCPRVYCE NQPMLPIGLS DIPGEAMVKL YCPKCMDVYT PKSSRHHHTD DATA SEQUENCE GAYFGTGFPH MLFMVHPEYR PK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.613 176.600 0.022 0.000 1.382 6 E CA 0.000 56.406 56.400 0.010 0.000 0.976 6 E CB 0.000 29.706 29.700 0.010 0.000 0.812 7 V N 1.067 120.995 119.914 0.023 0.000 2.655 7 V HA 0.431 4.551 4.120 -0.000 0.000 0.300 7 V C 0.577 176.707 176.094 0.060 0.000 1.044 7 V CA 0.462 62.788 62.300 0.044 0.000 1.095 7 V CB 1.061 32.918 31.823 0.056 0.000 0.952 7 V HN 0.659 nan 8.190 nan 0.000 0.485 8 S N 4.091 119.840 115.700 0.083 0.000 2.617 8 S HA 0.227 4.697 4.470 -0.000 0.000 0.269 8 S C 0.310 175.021 174.600 0.184 0.000 1.292 8 S CA -0.052 58.221 58.200 0.121 0.000 1.010 8 S CB 0.855 64.124 63.200 0.115 0.000 0.944 8 S HN 1.127 nan 8.310 nan 0.000 0.536 9 W N 2.306 123.636 121.300 0.049 0.000 2.318 9 W HA -0.147 4.513 4.660 -0.000 0.000 0.313 9 W C 1.602 178.211 176.519 0.149 0.000 1.221 9 W CA 1.445 58.864 57.345 0.123 0.000 1.266 9 W CB -0.387 29.084 29.460 0.018 0.000 1.150 9 W HN 0.739 nan 8.180 nan 0.000 0.496 10 I N -0.308 120.434 120.570 0.287 0.000 2.163 10 I HA -0.375 3.795 4.170 -0.000 0.000 0.243 10 I C 2.743 178.779 176.117 -0.136 0.000 1.085 10 I CA 1.815 63.095 61.300 -0.033 0.000 1.347 10 I CB -1.091 36.975 38.000 0.109 0.000 1.044 10 I HN -0.035 nan 8.210 nan 0.000 0.408 11 S N -0.074 115.622 115.700 -0.005 0.000 2.368 11 S HA -0.260 4.210 4.470 -0.000 0.000 0.225 11 S C 1.765 176.317 174.600 -0.080 0.000 1.030 11 S CA 1.540 59.730 58.200 -0.016 0.000 0.999 11 S CB -0.457 62.765 63.200 0.037 0.000 0.844 11 S HN 0.578 nan 8.310 nan 0.000 0.459 12 W N 1.153 122.308 121.300 -0.243 0.000 2.355 12 W HA -0.108 4.552 4.660 -0.000 0.000 0.309 12 W C 1.755 178.028 176.519 -0.410 0.000 1.206 12 W CA 1.415 58.582 57.345 -0.297 0.000 1.284 12 W CB -0.931 28.338 29.460 -0.317 0.000 1.145 12 W HN 0.352 nan 8.180 nan 0.000 0.502 13 F N 1.264 120.525 119.950 -1.148 0.000 2.051 13 F HA -0.257 4.270 4.527 -0.000 0.000 0.296 13 F C 2.338 177.563 175.800 -0.959 0.000 1.122 13 F CA 2.656 59.744 58.000 -1.521 0.000 1.201 13 F CB -1.128 36.825 39.000 -1.745 0.000 0.978 13 F HN -0.134 nan 8.300 nan 0.000 0.472 14 C N 0.938 119.896 119.300 -0.570 0.000 2.413 14 C HA -0.058 4.402 4.460 -0.000 0.000 0.292 14 C C 2.822 177.604 174.990 -0.348 0.000 1.435 14 C CA 1.093 59.901 59.018 -0.349 0.000 1.791 14 C CB -2.151 25.567 27.740 -0.037 0.000 1.784 14 C HN 0.748 nan 8.230 nan 0.000 0.548 15 G N -0.490 108.042 108.800 -0.446 0.000 2.838 15 G HA2 0.222 4.182 3.960 -0.000 0.000 0.210 15 G HA3 0.222 4.182 3.960 -0.000 0.000 0.210 15 G C 0.560 175.215 174.900 -0.409 0.000 1.153 15 G CA -0.167 44.729 45.100 -0.339 0.000 0.778 15 G HN 0.470 nan 8.290 nan 0.000 0.539 16 L N 1.320 122.159 121.223 -0.641 0.000 2.483 16 L HA 0.217 4.557 4.340 -0.000 0.000 0.276 16 L C 0.413 177.052 176.870 -0.385 0.000 1.213 16 L CA -0.489 54.011 54.840 -0.566 0.000 0.843 16 L CB 0.541 42.130 42.059 -0.784 0.000 1.107 16 L HN 0.193 nan 8.230 nan 0.000 0.487 17 R N 2.197 122.528 120.500 -0.282 0.000 2.421 17 R HA 0.325 4.665 4.340 -0.000 0.000 0.305 17 R C 0.895 177.045 176.300 -0.250 0.000 1.039 17 R CA 0.452 56.415 56.100 -0.228 0.000 1.003 17 R CB 0.086 30.275 30.300 -0.185 0.000 0.959 17 R HN 0.976 nan 8.270 nan 0.000 0.427 18 G N 2.567 111.217 108.800 -0.251 0.000 2.316 18 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.203 18 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.203 18 G C 0.230 175.075 174.900 -0.092 0.000 0.999 18 G CA -0.471 44.483 45.100 -0.242 0.000 0.649 18 G HN 0.557 nan 8.290 nan 0.000 0.489 19 N N 1.135 119.760 118.700 -0.126 0.000 2.320 19 N HA 0.323 5.063 4.740 -0.000 0.000 0.237 19 N C 1.257 176.859 175.510 0.153 0.000 1.129 19 N CA 0.454 53.544 53.050 0.066 0.000 0.854 19 N CB 0.584 38.814 38.487 -0.428 0.000 1.083 19 N HN 0.506 nan 8.380 nan 0.000 0.504 20 E N -0.312 119.916 120.200 0.047 0.000 2.204 20 E HA -0.029 4.321 4.350 -0.000 0.000 0.194 20 E C 0.734 177.527 176.600 0.322 0.000 0.989 20 E CA 0.815 57.282 56.400 0.113 0.000 0.824 20 E CB -0.158 29.598 29.700 0.092 0.000 0.756 20 E HN 0.260 nan 8.360 nan 0.000 0.477 21 F N -0.302 119.759 119.950 0.185 0.000 2.407 21 F HA 0.093 4.620 4.527 -0.000 0.000 0.299 21 F C 0.635 176.705 175.800 0.450 0.000 1.097 21 F CA -0.171 58.007 58.000 0.296 0.000 1.422 21 F CB -0.773 38.236 39.000 0.015 0.000 1.067 21 F HN -0.110 nan 8.300 nan 0.000 0.539 22 F N -0.027 120.235 119.950 0.521 0.000 2.406 22 F HA 0.299 4.826 4.527 -0.000 0.000 0.327 22 F C 0.961 176.977 175.800 0.361 0.000 1.153 22 F CA -1.098 57.053 58.000 0.252 0.000 1.218 22 F CB 0.477 39.528 39.000 0.085 0.000 1.215 22 F HN -0.056 nan 8.300 nan 0.000 0.570 23 C N -0.305 119.441 119.300 0.743 0.000 2.667 23 C HA 0.608 5.068 4.460 -0.000 0.000 0.323 23 C C -0.651 174.656 174.990 0.528 0.000 1.214 23 C CA -1.104 58.233 59.018 0.531 0.000 1.721 23 C CB 1.225 29.239 27.740 0.457 0.000 2.275 23 C HN 0.829 nan 8.230 nan 0.000 0.491 24 E N 1.431 121.851 120.200 0.367 0.000 2.180 24 E HA 0.367 4.717 4.350 -0.000 0.000 0.283 24 E C -0.440 176.292 176.600 0.220 0.000 1.061 24 E CA -0.210 56.376 56.400 0.310 0.000 0.861 24 E CB 1.214 31.029 29.700 0.191 0.000 1.056 24 E HN 0.554 nan 8.360 nan 0.000 0.407 25 V N 4.282 124.250 119.914 0.091 0.000 2.521 25 V HA -0.049 4.071 4.120 -0.000 0.000 0.286 25 V C 0.324 176.233 176.094 -0.307 0.000 1.034 25 V CA -0.337 61.591 62.300 -0.621 0.000 1.045 25 V CB 0.575 31.998 31.823 -0.667 0.000 0.974 25 V HN 0.613 nan 8.190 nan 0.000 0.480 26 D N 3.769 123.984 120.400 -0.309 0.000 2.487 26 D HA -0.025 4.615 4.640 -0.000 0.000 0.243 26 D C 1.143 177.469 176.300 0.044 0.000 1.154 26 D CA 0.353 54.363 54.000 0.017 0.000 0.876 26 D CB 0.855 41.755 40.800 0.166 0.000 1.161 26 D HN 0.747 nan 8.370 nan 0.000 0.478 27 E N 2.065 122.307 120.200 0.070 0.000 2.070 27 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 27 E C 1.240 177.890 176.600 0.082 0.000 1.004 27 E CA 1.449 57.892 56.400 0.072 0.000 0.805 27 E CB 0.233 29.971 29.700 0.065 0.000 0.744 27 E HN 0.556 nan 8.360 nan 0.000 0.451 28 D N -0.227 120.232 120.400 0.098 0.000 2.182 28 D HA -0.249 4.391 4.640 -0.000 0.000 0.201 28 D C 1.972 178.343 176.300 0.119 0.000 0.986 28 D CA 1.054 55.112 54.000 0.097 0.000 0.847 28 D CB -0.881 39.981 40.800 0.103 0.000 0.942 28 D HN 0.393 nan 8.370 nan 0.000 0.467 29 Y N 1.533 121.862 120.300 0.048 0.000 2.181 29 Y HA -0.106 4.444 4.550 -0.000 0.000 0.288 29 Y C 2.364 178.281 175.900 0.028 0.000 1.146 29 Y CA 1.378 59.518 58.100 0.067 0.000 1.164 29 Y CB -0.239 38.278 38.460 0.095 0.000 0.982 29 Y HN -0.123 nan 8.280 nan 0.000 0.515 30 I N 0.025 120.650 120.570 0.091 0.000 2.353 30 I HA -0.288 3.881 4.170 -0.000 0.000 0.248 30 I C 2.162 178.256 176.117 -0.039 0.000 1.119 30 I CA 1.300 62.605 61.300 0.008 0.000 1.417 30 I CB -0.501 37.528 38.000 0.049 0.000 1.078 30 I HN 0.310 nan 8.210 nan 0.000 0.421 31 Q N 0.113 119.907 119.800 -0.011 0.000 2.291 31 Q HA -0.149 4.191 4.340 -0.000 0.000 0.205 31 Q C 0.714 176.703 176.000 -0.017 0.000 0.970 31 Q CA 0.598 56.395 55.803 -0.010 0.000 0.876 31 Q CB -0.153 28.590 28.738 0.009 0.000 0.935 31 Q HN 0.368 nan 8.270 nan 0.000 0.455 32 D N 1.006 121.380 120.400 -0.042 0.000 2.344 32 D HA -0.004 4.636 4.640 -0.000 0.000 0.253 32 D C 0.331 176.612 176.300 -0.031 0.000 1.255 32 D CA 0.175 54.159 54.000 -0.027 0.000 0.894 32 D CB 0.785 41.563 40.800 -0.037 0.000 1.067 32 D HN 0.034 nan 8.370 nan 0.000 0.492 33 K N 2.821 123.233 120.400 0.020 0.000 2.113 33 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 33 K C 1.726 178.351 176.600 0.042 0.000 1.047 33 K CA 0.925 57.232 56.287 0.033 0.000 0.928 33 K CB -0.136 32.396 32.500 0.054 0.000 0.716 33 K HN 0.419 nan 8.250 nan 0.000 0.446 34 F N 2.827 122.731 119.950 -0.076 0.000 2.250 34 F HA -0.184 4.343 4.527 -0.000 0.000 0.301 34 F C 1.500 177.237 175.800 -0.104 0.000 1.077 34 F CA 1.308 59.263 58.000 -0.075 0.000 1.348 34 F CB -0.136 38.827 39.000 -0.061 0.000 1.040 34 F HN 0.054 nan 8.300 nan 0.000 0.509 35 N N 0.374 118.906 118.700 -0.280 0.000 2.409 35 N HA -0.020 4.720 4.740 -0.000 0.000 0.179 35 N C 1.555 176.873 175.510 -0.320 0.000 1.032 35 N CA 1.003 53.785 53.050 -0.447 0.000 0.898 35 N CB -0.148 37.862 38.487 -0.796 0.000 0.971 35 N HN 0.372 nan 8.380 nan 0.000 0.441 36 L N 1.074 122.168 121.223 -0.216 0.000 2.667 36 L HA 0.142 4.482 4.340 -0.000 0.000 0.232 36 L C 0.307 177.089 176.870 -0.146 0.000 1.138 36 L CA -0.129 54.637 54.840 -0.123 0.000 0.921 36 L CB -0.579 41.470 42.059 -0.016 0.000 1.180 36 L HN -0.007 nan 8.230 nan 0.000 0.487 37 T N -1.137 113.303 114.554 -0.191 0.000 2.822 37 T HA 0.299 4.649 4.350 -0.000 0.000 0.288 37 T C 1.333 175.937 174.700 -0.160 0.000 0.991 37 T CA 0.583 62.584 62.100 -0.166 0.000 1.176 37 T CB 1.160 69.923 68.868 -0.174 0.000 0.951 37 T HN 0.536 nan 8.240 nan 0.000 0.526 38 G N 2.703 111.409 108.800 -0.158 0.000 2.279 38 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.223 38 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.223 38 G C 0.767 175.572 174.900 -0.159 0.000 1.015 38 G CA 0.117 45.134 45.100 -0.138 0.000 0.621 38 G HN 0.679 nan 8.290 nan 0.000 0.506 39 L N 1.114 122.229 121.223 -0.181 0.000 2.109 39 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 39 L C 2.589 179.265 176.870 -0.324 0.000 1.086 39 L CA 1.820 56.560 54.840 -0.165 0.000 0.760 39 L CB -0.617 41.393 42.059 -0.082 0.000 0.910 39 L HN 0.374 nan 8.230 nan 0.000 0.437 40 N N 0.503 118.798 118.700 -0.675 0.000 2.417 40 N HA -0.202 4.538 4.740 -0.000 0.000 0.187 40 N C 1.016 176.198 175.510 -0.546 0.000 1.027 40 N CA 1.167 53.450 53.050 -1.278 0.000 0.891 40 N CB -0.280 37.494 38.487 -1.188 0.000 0.956 40 N HN 0.510 nan 8.380 nan 0.000 0.442 41 E N -0.171 119.851 120.200 -0.296 0.000 2.558 41 E HA 0.088 4.438 4.350 -0.000 0.000 0.205 41 E C 0.478 177.023 176.600 -0.092 0.000 1.006 41 E CA 0.050 56.357 56.400 -0.155 0.000 0.961 41 E CB 0.128 29.755 29.700 -0.122 0.000 1.044 41 E HN 0.498 nan 8.360 nan 0.000 0.465 42 Q N 0.354 120.105 119.800 -0.081 0.000 2.322 42 Q HA 0.156 4.496 4.340 -0.000 0.000 0.250 42 Q C 0.716 176.722 176.000 0.009 0.000 0.853 42 Q CA 0.247 56.035 55.803 -0.024 0.000 0.951 42 Q CB 1.812 30.546 28.738 -0.007 0.000 1.114 42 Q HN 0.210 nan 8.270 nan 0.000 0.523 43 V N -0.650 119.276 119.914 0.020 0.000 2.628 43 V HA 0.635 4.755 4.120 -0.000 0.000 0.306 43 V C -2.743 173.365 176.094 0.023 0.000 1.045 43 V CA -2.572 59.759 62.300 0.053 0.000 0.905 43 V CB 1.705 33.592 31.823 0.108 0.000 0.997 43 V HN -0.080 nan 8.190 nan 0.000 0.436 44 P HA 0.327 nan 4.420 nan 0.000 0.278 44 P C -0.475 176.694 177.300 -0.218 0.000 1.238 44 P CA 0.291 63.238 63.100 -0.256 0.000 0.794 44 P CB 0.200 31.673 31.700 -0.379 0.000 0.955 45 H N -0.554 118.546 119.070 0.049 0.000 2.820 45 H HA -0.221 4.335 4.556 -0.000 0.000 0.295 45 H C 0.889 176.221 175.328 0.007 0.000 1.187 45 H CA 0.745 56.804 56.048 0.018 0.000 1.144 45 H CB -2.632 27.124 29.762 -0.011 0.000 1.354 45 H HN 0.578 nan 8.280 nan 0.000 0.395 46 Y N 1.611 121.911 120.300 -0.000 0.000 2.173 46 Y HA -0.326 4.224 4.550 -0.000 0.000 0.282 46 Y C 2.610 178.492 175.900 -0.029 0.000 1.192 46 Y CA 2.831 60.916 58.100 -0.025 0.000 1.176 46 Y CB -0.224 38.213 38.460 -0.039 0.000 0.969 46 Y HN 0.391 nan 8.280 nan 0.000 0.519 47 R N -0.099 120.310 120.500 -0.152 0.000 2.070 47 R HA -0.216 4.124 4.340 -0.000 0.000 0.232 47 R C 2.270 178.425 176.300 -0.242 0.000 1.138 47 R CA 2.233 58.199 56.100 -0.223 0.000 0.936 47 R CB -0.334 29.938 30.300 -0.048 0.000 0.839 47 R HN 0.475 nan 8.270 nan 0.000 0.429 48 Q N -0.265 119.453 119.800 -0.137 0.000 2.170 48 Q HA -0.075 4.265 4.340 -0.000 0.000 0.203 48 Q C 2.046 177.923 176.000 -0.205 0.000 0.976 48 Q CA 1.625 57.342 55.803 -0.143 0.000 0.858 48 Q CB -0.083 28.599 28.738 -0.094 0.000 0.907 48 Q HN 0.452 nan 8.270 nan 0.000 0.433 49 A N 0.736 123.428 122.820 -0.214 0.000 1.898 49 A HA -0.137 4.182 4.320 -0.000 0.000 0.216 49 A C 2.005 179.349 177.584 -0.399 0.000 1.181 49 A CA 1.075 52.951 52.037 -0.269 0.000 0.620 49 A CB -0.527 18.369 19.000 -0.172 0.000 0.819 49 A HN 0.355 nan 8.150 nan 0.000 0.442 50 L N 0.129 121.064 121.223 -0.480 0.000 2.201 50 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 50 L C 1.416 178.074 176.870 -0.352 0.000 1.105 50 L CA 2.344 56.901 54.840 -0.472 0.000 0.775 50 L CB -0.764 40.894 42.059 -0.668 0.000 0.913 50 L HN 0.359 nan 8.230 nan 0.000 0.440 51 D N -1.006 119.207 120.400 -0.312 0.000 2.117 51 D HA -0.215 4.425 4.640 -0.000 0.000 0.198 51 D C 2.204 178.352 176.300 -0.254 0.000 0.982 51 D CA 1.589 55.451 54.000 -0.230 0.000 0.828 51 D CB -0.116 40.576 40.800 -0.181 0.000 0.967 51 D HN 0.359 nan 8.370 nan 0.000 0.464 52 M N -0.020 119.380 119.600 -0.333 0.000 2.159 52 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 52 M C 1.684 177.600 176.300 -0.639 0.000 1.063 52 M CA 1.351 56.397 55.300 -0.423 0.000 1.110 52 M CB 0.022 32.339 32.600 -0.471 0.000 1.374 52 M HN 0.030 nan 8.290 nan 0.000 0.411 53 I N 0.111 120.225 120.570 -0.760 0.000 2.286 53 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 53 I C 1.667 177.659 176.117 -0.208 0.000 1.115 53 I CA 1.095 61.950 61.300 -0.740 0.000 1.392 53 I CB -0.241 37.420 38.000 -0.565 0.000 1.065 53 I HN 0.338 nan 8.210 nan 0.000 0.418 54 L N 0.101 121.219 121.223 -0.176 0.000 2.611 54 L HA 0.075 4.415 4.340 -0.000 0.000 0.229 54 L C -0.293 176.554 176.870 -0.039 0.000 1.137 54 L CA 0.036 54.836 54.840 -0.067 0.000 0.901 54 L CB -0.279 41.734 42.059 -0.076 0.000 1.098 54 L HN 0.240 nan 8.230 nan 0.000 0.456 55 D N 1.568 121.938 120.400 -0.051 0.000 2.956 55 D HA -0.147 4.492 4.640 -0.000 0.000 0.240 55 D C -0.481 175.794 176.300 -0.041 0.000 1.141 55 D CA 0.850 54.837 54.000 -0.022 0.000 0.820 55 D CB -0.897 39.919 40.800 0.027 0.000 0.988 55 D HN 0.240 nan 8.370 nan 0.000 0.417 56 L N -0.165 121.016 121.223 -0.070 0.000 2.301 56 L HA 0.401 4.741 4.340 -0.000 0.000 0.264 56 L C 0.853 177.683 176.870 -0.066 0.000 1.016 56 L CA -1.190 53.612 54.840 -0.063 0.000 0.821 56 L CB 1.450 43.465 42.059 -0.074 0.000 1.346 56 L HN -0.124 nan 8.230 nan 0.000 0.429 57 E N 3.493 123.661 120.200 -0.053 0.000 2.729 57 E HA 0.015 4.365 4.350 -0.000 0.000 0.246 57 E C -1.971 174.592 176.600 -0.062 0.000 0.984 57 E CA -0.664 55.705 56.400 -0.051 0.000 0.951 57 E CB 0.105 29.781 29.700 -0.041 0.000 0.914 57 E HN 0.198 nan 8.360 nan 0.000 0.509 67 N N -0.342 118.342 118.700 -0.026 0.000 2.446 67 N HA -0.121 4.619 4.740 -0.000 0.000 0.179 67 N C 0.866 176.359 175.510 -0.029 0.000 1.054 67 N CA 0.031 53.068 53.050 -0.020 0.000 0.905 67 N CB 0.306 38.787 38.487 -0.011 0.000 0.973 67 N HN 0.346 nan 8.380 nan 0.000 0.448 68 Q N 0.694 120.466 119.800 -0.047 0.000 2.294 68 Q HA 0.054 4.394 4.340 -0.000 0.000 0.207 68 Q C 0.922 176.866 176.000 -0.093 0.000 0.887 68 Q CA 0.109 55.863 55.803 -0.081 0.000 0.987 68 Q CB -0.414 28.254 28.738 -0.117 0.000 1.101 68 Q HN 0.198 nan 8.270 nan 0.000 0.447 69 S N -0.454 115.213 115.700 -0.055 0.000 2.370 69 S HA -0.037 4.433 4.470 -0.000 0.000 0.214 69 S C 0.857 175.442 174.600 -0.024 0.000 1.033 69 S CA 0.852 59.023 58.200 -0.049 0.000 0.941 69 S CB -0.002 63.177 63.200 -0.035 0.000 0.886 69 S HN 0.588 nan 8.310 nan 0.000 0.521 70 D N 1.802 122.203 120.400 0.001 0.000 2.190 70 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 70 D C 1.786 178.114 176.300 0.048 0.000 0.992 70 D CA 1.007 55.028 54.000 0.035 0.000 0.854 70 D CB -0.287 40.537 40.800 0.040 0.000 0.936 70 D HN 0.358 nan 8.370 nan 0.000 0.462 71 L N 0.015 121.253 121.223 0.024 0.000 2.201 71 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 71 L C 2.170 179.072 176.870 0.053 0.000 1.105 71 L CA 0.627 55.497 54.840 0.051 0.000 0.775 71 L CB -0.218 41.864 42.059 0.038 0.000 0.913 71 L HN 0.127 nan 8.230 nan 0.000 0.440 72 I N -0.556 120.000 120.570 -0.023 0.000 2.480 72 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 72 I C 2.269 178.397 176.117 0.019 0.000 1.124 72 I CA 0.850 62.130 61.300 -0.034 0.000 1.444 72 I CB -0.098 37.835 38.000 -0.112 0.000 1.098 72 I HN 0.250 nan 8.210 nan 0.000 0.428 73 E N 0.708 120.943 120.200 0.059 0.000 2.110 73 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 73 E C 2.014 178.730 176.600 0.194 0.000 0.988 73 E CA 1.012 57.502 56.400 0.151 0.000 0.804 73 E CB -0.073 29.730 29.700 0.172 0.000 0.745 73 E HN 0.536 nan 8.360 nan 0.000 0.458 74 Q N -0.355 119.539 119.800 0.156 0.000 2.436 74 Q HA -0.008 4.332 4.340 -0.000 0.000 0.209 74 Q C 1.859 177.948 176.000 0.148 0.000 0.965 74 Q CA 0.759 56.663 55.803 0.168 0.000 0.910 74 Q CB 0.210 29.037 28.738 0.149 0.000 0.980 74 Q HN 0.212 nan 8.270 nan 0.000 0.491 75 A N 0.435 123.324 122.820 0.115 0.000 1.956 75 A HA 0.166 4.486 4.320 -0.000 0.000 0.212 75 A C 2.191 179.778 177.584 0.005 0.000 1.188 75 A CA 0.903 52.993 52.037 0.088 0.000 0.675 75 A CB -0.302 18.773 19.000 0.125 0.000 0.845 75 A HN 0.324 nan 8.150 nan 0.000 0.455 76 A N 0.029 122.817 122.820 -0.053 0.000 1.933 76 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 76 A C 1.963 179.462 177.584 -0.142 0.000 1.175 76 A CA 1.790 53.673 52.037 -0.256 0.000 0.628 76 A CB -0.490 18.236 19.000 -0.456 0.000 0.814 76 A HN 0.636 nan 8.150 nan 0.000 0.444 77 E N -0.797 119.458 120.200 0.093 0.000 2.077 77 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 77 E C 2.031 178.592 176.600 -0.067 0.000 0.989 77 E CA 1.446 57.893 56.400 0.078 0.000 0.800 77 E CB -0.190 29.677 29.700 0.278 0.000 0.746 77 E HN 0.673 nan 8.360 nan 0.000 0.452 78 M N 0.292 119.903 119.600 0.019 0.000 2.132 78 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 78 M C 2.200 178.422 176.300 -0.130 0.000 1.065 78 M CA 1.000 56.305 55.300 0.008 0.000 1.122 78 M CB -0.017 32.677 32.600 0.157 0.000 1.365 78 M HN 0.270 nan 8.290 nan 0.000 0.411 79 L N -0.029 121.147 121.223 -0.078 0.000 2.083 79 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 79 L C 2.174 178.955 176.870 -0.148 0.000 1.083 79 L CA 1.935 56.731 54.840 -0.072 0.000 0.752 79 L CB -1.299 40.725 42.059 -0.058 0.000 0.899 79 L HN 0.465 nan 8.230 nan 0.000 0.433 80 Y N 0.251 120.351 120.300 -0.334 0.000 2.181 80 Y HA -0.061 4.489 4.550 -0.000 0.000 0.288 80 Y C 2.282 177.979 175.900 -0.339 0.000 1.146 80 Y CA 1.661 59.557 58.100 -0.339 0.000 1.164 80 Y CB -0.801 37.394 38.460 -0.442 0.000 0.982 80 Y HN 0.206 nan 8.280 nan 0.000 0.515 81 G N 0.461 108.888 108.800 -0.623 0.000 2.459 81 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 81 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 81 G C 1.700 176.374 174.900 -0.377 0.000 1.183 81 G CA 1.304 45.856 45.100 -0.912 0.000 0.776 81 G HN 0.449 nan 8.290 nan 0.000 0.552 82 L N 0.099 121.184 121.223 -0.231 0.000 2.079 82 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 82 L C 2.874 179.731 176.870 -0.021 0.000 1.081 82 L CA 0.720 55.568 54.840 0.014 0.000 0.752 82 L CB -0.404 41.682 42.059 0.045 0.000 0.896 82 L HN 0.222 nan 8.230 nan 0.000 0.433 83 I N -1.223 119.288 120.570 -0.099 0.000 2.252 83 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 83 I C 2.688 178.760 176.117 -0.075 0.000 1.102 83 I CA 1.097 62.366 61.300 -0.051 0.000 1.385 83 I CB -0.599 37.341 38.000 -0.100 0.000 1.064 83 I HN 0.358 nan 8.210 nan 0.000 0.414 84 H N 1.570 120.431 119.070 -0.348 0.000 2.352 84 H HA -0.211 4.345 4.556 -0.000 0.000 0.299 84 H C 2.232 177.467 175.328 -0.155 0.000 1.097 84 H CA 1.879 57.757 56.048 -0.285 0.000 1.311 84 H CB 0.243 29.817 29.762 -0.313 0.000 1.377 84 H HN 0.347 nan 8.280 nan 0.000 0.504 85 A N 1.645 124.419 122.820 -0.076 0.000 1.883 85 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 85 A C 2.628 180.163 177.584 -0.081 0.000 1.186 85 A CA 1.700 53.689 52.037 -0.080 0.000 0.624 85 A CB -0.470 18.559 19.000 0.049 0.000 0.822 85 A HN 0.463 nan 8.150 nan 0.000 0.444 86 R N -2.442 118.051 120.500 -0.011 0.000 2.062 86 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 86 R C 2.190 178.485 176.300 -0.008 0.000 1.128 86 R CA 1.404 57.528 56.100 0.040 0.000 0.960 86 R CB -0.696 29.686 30.300 0.137 0.000 0.855 86 R HN 0.628 nan 8.270 nan 0.000 0.432 87 Y N 2.854 122.995 120.300 -0.265 0.000 2.114 87 Y HA -0.207 4.343 4.550 -0.000 0.000 0.282 87 Y C 2.013 177.652 175.900 -0.435 0.000 1.165 87 Y CA 1.698 59.435 58.100 -0.605 0.000 1.148 87 Y CB -0.358 37.698 38.460 -0.673 0.000 0.972 87 Y HN 0.084 nan 8.280 nan 0.000 0.504 88 I N -1.863 118.415 120.570 -0.487 0.000 3.528 88 I HA -0.030 4.140 4.170 -0.000 0.000 0.298 88 I C 0.934 176.946 176.117 -0.175 0.000 1.281 88 I CA 0.820 61.830 61.300 -0.484 0.000 1.269 88 I CB -0.544 37.021 38.000 -0.726 0.000 1.013 88 I HN 0.217 nan 8.210 nan 0.000 0.512 89 L N 0.762 121.893 121.223 -0.154 0.000 2.609 89 L HA 0.172 4.512 4.340 -0.000 0.000 0.230 89 L C 1.313 178.139 176.870 -0.074 0.000 1.087 89 L CA 0.150 54.967 54.840 -0.038 0.000 0.874 89 L CB 0.073 42.127 42.059 -0.008 0.000 1.114 89 L HN 0.410 nan 8.230 nan 0.000 0.488 90 T N -3.477 110.979 114.554 -0.164 0.000 2.899 90 T HA 0.100 4.450 4.350 -0.000 0.000 0.295 90 T C 1.137 175.744 174.700 -0.155 0.000 1.033 90 T CA -0.557 61.463 62.100 -0.133 0.000 1.084 90 T CB 0.910 69.683 68.868 -0.158 0.000 0.979 90 T HN 0.030 nan 8.240 nan 0.000 0.532 91 N N 0.977 119.630 118.700 -0.077 0.000 2.192 91 N HA -0.145 4.594 4.740 -0.000 0.000 0.188 91 N C 1.878 177.344 175.510 -0.073 0.000 1.013 91 N CA 0.754 53.772 53.050 -0.053 0.000 0.863 91 N CB -0.270 38.205 38.487 -0.020 0.000 0.990 91 N HN 0.511 nan 8.380 nan 0.000 0.430 92 R N 1.143 121.567 120.500 -0.126 0.000 2.062 92 R HA -0.012 4.328 4.340 -0.000 0.000 0.229 92 R C 2.140 178.262 176.300 -0.296 0.000 1.128 92 R CA 1.301 57.322 56.100 -0.132 0.000 0.960 92 R CB -0.970 29.298 30.300 -0.054 0.000 0.855 92 R HN 0.219 nan 8.270 nan 0.000 0.432 93 G N 1.362 109.752 108.800 -0.684 0.000 2.421 93 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 93 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 93 G C 1.730 176.437 174.900 -0.323 0.000 1.171 93 G CA 0.805 45.380 45.100 -0.876 0.000 0.775 93 G HN 0.311 nan 8.290 nan 0.000 0.543 94 I N 1.512 121.969 120.570 -0.189 0.000 2.264 94 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 94 I C 3.301 179.404 176.117 -0.024 0.000 1.111 94 I CA 0.980 62.273 61.300 -0.012 0.000 1.382 94 I CB -0.263 37.750 38.000 0.021 0.000 1.060 94 I HN 0.264 nan 8.210 nan 0.000 0.418 95 A N 0.342 123.148 122.820 -0.023 0.000 1.883 95 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 95 A C 2.269 179.842 177.584 -0.020 0.000 1.186 95 A CA 1.671 53.698 52.037 -0.016 0.000 0.624 95 A CB -0.641 18.371 19.000 0.021 0.000 0.822 95 A HN 0.484 nan 8.150 nan 0.000 0.444 96 Q N -1.360 118.442 119.800 0.003 0.000 2.084 96 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 96 Q C 2.199 178.260 176.000 0.101 0.000 0.978 96 Q CA 1.438 57.279 55.803 0.062 0.000 0.844 96 Q CB -0.277 28.525 28.738 0.107 0.000 0.898 96 Q HN 0.556 nan 8.270 nan 0.000 0.426 97 M N 0.239 119.905 119.600 0.110 0.000 2.175 97 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 97 M C 2.211 178.654 176.300 0.237 0.000 1.063 97 M CA 0.907 56.356 55.300 0.249 0.000 1.119 97 M CB -0.913 31.843 32.600 0.260 0.000 1.377 97 M HN 0.234 nan 8.290 nan 0.000 0.415 98 L N 0.863 122.104 121.223 0.030 0.000 2.127 98 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 98 L C 2.262 179.139 176.870 0.011 0.000 1.089 98 L CA 1.965 56.732 54.840 -0.122 0.000 0.757 98 L CB -0.770 41.009 42.059 -0.466 0.000 0.899 98 L HN 0.217 nan 8.230 nan 0.000 0.434 99 E N 0.311 120.528 120.200 0.028 0.000 2.017 99 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 99 E C 2.126 178.761 176.600 0.057 0.000 0.997 99 E CA 1.934 58.359 56.400 0.042 0.000 0.804 99 E CB -0.210 29.517 29.700 0.044 0.000 0.757 99 E HN 0.521 nan 8.360 nan 0.000 0.448 100 K N -0.693 119.747 120.400 0.067 0.000 2.113 100 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 100 K C 2.312 178.870 176.600 -0.069 0.000 1.047 100 K CA 1.507 57.749 56.287 -0.075 0.000 0.928 100 K CB -0.551 31.838 32.500 -0.186 0.000 0.716 100 K HN 0.199 nan 8.250 nan 0.000 0.446 101 Y N 2.530 122.882 120.300 0.085 0.000 2.097 101 Y HA -0.287 4.263 4.550 -0.000 0.000 0.282 101 Y C 2.060 177.993 175.900 0.055 0.000 1.152 101 Y CA 1.710 59.909 58.100 0.165 0.000 1.136 101 Y CB -0.370 38.174 38.460 0.140 0.000 0.975 101 Y HN 0.089 nan 8.280 nan 0.000 0.498 102 Q N -0.663 119.131 119.800 -0.010 0.000 2.291 102 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 102 Q C 1.657 177.619 176.000 -0.064 0.000 0.976 102 Q CA 1.314 57.078 55.803 -0.065 0.000 0.875 102 Q CB -0.027 28.746 28.738 0.059 0.000 0.927 102 Q HN 0.521 nan 8.270 nan 0.000 0.450 103 Q N -1.112 118.648 119.800 -0.067 0.000 2.360 103 Q HA 0.113 4.453 4.340 -0.000 0.000 0.202 103 Q C 0.923 176.877 176.000 -0.076 0.000 0.915 103 Q CA 0.754 56.524 55.803 -0.054 0.000 0.943 103 Q CB 0.819 29.521 28.738 -0.061 0.000 1.064 103 Q HN 0.472 nan 8.270 nan 0.000 0.511 104 G N 1.863 110.563 108.800 -0.168 0.000 2.198 104 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 104 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 104 G C 0.312 174.989 174.900 -0.372 0.000 1.025 104 G CA 0.555 45.458 45.100 -0.328 0.000 0.769 104 G HN 0.284 nan 8.290 nan 0.000 0.507 105 D N -0.579 119.573 120.400 -0.413 0.000 2.263 105 D HA -0.003 4.637 4.640 -0.000 0.000 0.208 105 D C 1.833 177.811 176.300 -0.536 0.000 0.971 105 D CA 0.993 54.693 54.000 -0.499 0.000 0.867 105 D CB -0.192 40.178 40.800 -0.717 0.000 0.929 105 D HN 0.533 nan 8.370 nan 0.000 0.492 106 F N -0.448 119.372 119.950 -0.217 0.000 2.727 106 F HA 0.392 4.919 4.527 -0.000 0.000 0.302 106 F C 1.562 177.126 175.800 -0.393 0.000 1.097 106 F CA 0.320 58.041 58.000 -0.465 0.000 1.330 106 F CB 0.124 38.828 39.000 -0.494 0.000 1.084 106 F HN -0.068 nan 8.300 nan 0.000 0.578 107 G N -0.328 108.286 108.800 -0.311 0.000 2.603 107 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 107 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 107 G C -1.494 173.033 174.900 -0.622 0.000 1.286 107 G CA -1.271 43.610 45.100 -0.364 0.000 0.871 107 G HN 0.031 nan 8.290 nan 0.000 0.568 108 Y N -1.163 119.131 120.300 -0.011 0.000 2.485 108 Y HA 0.590 5.140 4.550 -0.000 0.000 0.345 108 Y C 1.206 177.043 175.900 -0.104 0.000 0.998 108 Y CA -0.529 57.545 58.100 -0.044 0.000 1.059 108 Y CB 1.672 40.103 38.460 -0.049 0.000 1.234 108 Y HN 0.893 nan 8.280 nan 0.000 0.461 109 C N 5.893 125.190 119.300 -0.005 0.000 2.596 109 C HA 0.064 4.524 4.460 -0.000 0.000 0.414 109 C C -0.622 174.241 174.990 -0.212 0.000 1.396 109 C CA -1.072 57.816 59.018 -0.216 0.000 1.698 109 C CB -0.039 27.585 27.740 -0.194 0.000 2.572 109 C HN 0.724 nan 8.230 nan 0.000 0.604 110 P HA -0.035 nan 4.420 nan 0.000 0.231 110 P C 0.208 177.398 177.300 -0.183 0.000 1.168 110 P CA 0.639 63.609 63.100 -0.217 0.000 0.779 110 P CB -0.013 31.568 31.700 -0.199 0.000 0.844 111 R N 0.260 120.628 120.500 -0.220 0.000 2.522 111 R HA 0.072 4.412 4.340 -0.000 0.000 0.284 111 R C 1.460 177.672 176.300 -0.147 0.000 1.032 111 R CA -0.328 55.700 56.100 -0.118 0.000 1.049 111 R CB 0.680 30.957 30.300 -0.039 0.000 0.956 111 R HN -0.075 nan 8.270 nan 0.000 0.422 112 V N 3.941 123.711 119.914 -0.241 0.000 2.392 112 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 112 V C 1.168 177.040 176.094 -0.370 0.000 1.059 112 V CA 1.721 63.799 62.300 -0.369 0.000 1.051 112 V CB -0.481 30.994 31.823 -0.581 0.000 0.658 112 V HN 0.716 nan 8.190 nan 0.000 0.455 113 Y N -2.218 118.070 120.300 -0.019 0.000 2.546 113 Y HA 0.039 4.589 4.550 -0.000 0.000 0.287 113 Y C 2.284 178.171 175.900 -0.022 0.000 1.158 113 Y CA -0.048 58.042 58.100 -0.017 0.000 1.307 113 Y CB -0.879 37.575 38.460 -0.010 0.000 1.036 113 Y HN 0.220 nan 8.280 nan 0.000 0.532 114 C N -0.108 119.230 119.300 0.063 0.000 2.562 114 C HA 0.009 4.469 4.460 -0.000 0.000 0.266 114 C C 0.793 175.792 174.990 0.014 0.000 1.382 114 C CA 0.223 59.258 59.018 0.029 0.000 1.742 114 C CB -1.364 26.364 27.740 -0.019 0.000 1.812 114 C HN 0.550 nan 8.230 nan 0.000 0.559 115 E N 1.305 121.504 120.200 -0.002 0.000 2.210 115 E HA -0.213 4.137 4.350 -0.000 0.000 0.201 115 E C -0.173 176.409 176.600 -0.030 0.000 1.339 115 E CA 0.215 56.603 56.400 -0.019 0.000 0.699 115 E CB -1.594 28.108 29.700 0.003 0.000 1.126 115 E HN 0.663 nan 8.360 nan 0.000 0.355 116 N N -0.043 118.636 118.700 -0.034 0.000 2.727 116 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 116 N C -0.050 175.532 175.510 0.119 0.000 1.048 116 N CA 1.545 54.592 53.050 -0.006 0.000 0.714 116 N CB -0.453 37.913 38.487 -0.201 0.000 0.959 116 N HN 0.579 nan 8.380 nan 0.000 0.544 117 Q N 1.546 121.407 119.800 0.102 0.000 2.297 117 Q HA 0.240 4.580 4.340 -0.000 0.000 0.267 117 Q C -2.263 173.845 176.000 0.179 0.000 1.006 117 Q CA -1.020 54.855 55.803 0.121 0.000 0.896 117 Q CB 0.774 29.550 28.738 0.064 0.000 1.186 117 Q HN 0.220 nan 8.270 nan 0.000 0.392 118 P HA -0.012 nan 4.420 nan 0.000 0.269 118 P C -0.801 176.607 177.300 0.179 0.000 1.209 118 P CA 0.350 63.451 63.100 0.003 0.000 0.776 118 P CB 0.730 32.275 31.700 -0.258 0.000 0.876 119 M N 1.662 121.333 119.600 0.119 0.000 2.706 119 M HA 0.457 4.937 4.480 -0.000 0.000 0.304 119 M C -0.155 176.279 176.300 0.223 0.000 1.217 119 M CA -1.190 54.217 55.300 0.179 0.000 0.922 119 M CB 1.064 33.679 32.600 0.025 0.000 1.637 119 M HN 0.110 nan 8.290 nan 0.000 0.492 120 L N 2.023 123.282 121.223 0.060 0.000 2.334 120 L HA 0.650 4.990 4.340 -0.000 0.000 0.273 120 L C -2.215 174.436 176.870 -0.366 0.000 1.013 120 L CA -1.948 52.738 54.840 -0.256 0.000 0.816 120 L CB 1.311 43.254 42.059 -0.193 0.000 1.278 120 L HN 0.375 nan 8.230 nan 0.000 0.431 121 P HA 0.414 nan 4.420 nan 0.000 0.276 121 P C -0.840 176.334 177.300 -0.211 0.000 1.244 121 P CA -0.306 62.406 63.100 -0.646 0.000 0.801 121 P CB 2.384 33.425 31.700 -1.098 0.000 1.006 122 I N -0.554 119.915 120.570 -0.167 0.000 2.984 122 I HA 0.586 4.755 4.170 -0.000 0.000 0.303 122 I C -1.048 175.076 176.117 0.011 0.000 1.381 122 I CA -0.848 60.458 61.300 0.008 0.000 0.988 122 I CB 2.314 40.323 38.000 0.015 0.000 1.307 122 I HN 0.467 nan 8.210 nan 0.000 0.460 123 G N 4.662 113.505 108.800 0.071 0.000 2.416 123 G HA2 0.525 4.485 3.960 -0.000 0.000 0.329 123 G HA3 0.525 4.485 3.960 -0.000 0.000 0.329 123 G C 0.069 174.988 174.900 0.032 0.000 1.173 123 G CA -0.524 44.614 45.100 0.065 0.000 0.929 123 G HN 0.648 nan 8.290 nan 0.000 0.475 124 L N 0.554 121.787 121.223 0.017 0.000 2.492 124 L HA 0.216 4.556 4.340 -0.000 0.000 0.223 124 L C 1.318 178.191 176.870 0.005 0.000 1.132 124 L CA 0.547 55.390 54.840 0.005 0.000 0.850 124 L CB 0.263 42.320 42.059 -0.003 0.000 0.966 124 L HN 0.484 nan 8.230 nan 0.000 0.454 125 S N -1.663 114.044 115.700 0.012 0.000 2.570 125 S HA 0.261 4.731 4.470 -0.000 0.000 0.270 125 S C -0.459 174.154 174.600 0.022 0.000 1.149 125 S CA -0.730 57.477 58.200 0.011 0.000 0.837 125 S CB 1.578 64.780 63.200 0.004 0.000 1.124 125 S HN 0.058 nan 8.310 nan 0.000 0.465 126 D N 1.759 122.172 120.400 0.022 0.000 2.349 126 D HA 0.250 4.890 4.640 -0.000 0.000 0.214 126 D C 0.049 176.369 176.300 0.033 0.000 1.063 126 D CA 0.374 54.394 54.000 0.034 0.000 0.847 126 D CB 0.273 41.090 40.800 0.029 0.000 0.933 126 D HN 0.498 nan 8.370 nan 0.000 0.513 127 I N 2.569 123.151 120.570 0.020 0.000 2.325 127 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 127 I C -2.257 173.868 176.117 0.013 0.000 1.019 127 I CA -1.972 59.340 61.300 0.021 0.000 1.302 127 I CB 1.163 39.172 38.000 0.014 0.000 1.401 127 I HN -0.422 nan 8.210 nan 0.000 0.485 128 P HA 0.021 nan 4.420 nan 0.000 0.266 128 P C 0.900 178.206 177.300 0.009 0.000 1.193 128 P CA 0.664 63.770 63.100 0.010 0.000 0.770 128 P CB 0.610 32.367 31.700 0.094 0.000 0.836 129 G N 1.459 110.253 108.800 -0.010 0.000 2.205 129 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.261 129 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.261 129 G C 1.164 176.067 174.900 0.005 0.000 0.980 129 G CA 0.152 45.259 45.100 0.013 0.000 0.632 129 G HN 0.484 nan 8.290 nan 0.000 0.533 130 E N 0.250 120.447 120.200 -0.005 0.000 2.008 130 E HA 0.390 4.740 4.350 -0.000 0.000 0.191 130 E C 1.468 178.064 176.600 -0.008 0.000 0.986 130 E CA 1.579 57.976 56.400 -0.004 0.000 0.807 130 E CB -0.143 29.555 29.700 -0.003 0.000 0.766 130 E HN 1.337 nan 8.360 nan 0.000 0.450 131 A N 0.097 122.909 122.820 -0.014 0.000 2.587 131 A HA 0.576 4.896 4.320 -0.000 0.000 0.293 131 A C -0.391 177.186 177.584 -0.013 0.000 1.087 131 A CA -0.706 51.322 52.037 -0.014 0.000 0.692 131 A CB 1.259 20.251 19.000 -0.013 0.000 1.291 131 A HN -0.034 nan 8.150 nan 0.000 0.407 132 M N 0.897 120.492 119.600 -0.009 0.000 2.227 132 M HA 0.278 4.758 4.480 -0.000 0.000 0.316 132 M C 0.618 176.933 176.300 0.025 0.000 1.144 132 M CA -0.516 54.793 55.300 0.015 0.000 1.121 132 M CB 0.963 33.570 32.600 0.011 0.000 1.440 132 M HN 0.591 nan 8.290 nan 0.000 0.473 133 V N 3.571 123.514 119.914 0.048 0.000 2.763 133 V HA 0.048 4.168 4.120 -0.000 0.000 0.306 133 V C 0.200 176.293 176.094 -0.002 0.000 1.059 133 V CA 0.443 62.732 62.300 -0.018 0.000 1.138 133 V CB 0.139 31.861 31.823 -0.168 0.000 0.940 133 V HN 0.682 nan 8.190 nan 0.000 0.489 134 K N 5.587 125.961 120.400 -0.043 0.000 2.346 134 K HA 0.648 4.968 4.320 -0.000 0.000 0.238 134 K C -1.121 175.449 176.600 -0.049 0.000 1.039 134 K CA -0.699 55.586 56.287 -0.003 0.000 0.861 134 K CB 1.842 34.349 32.500 0.012 0.000 1.278 134 K HN 0.611 nan 8.250 nan 0.000 0.460 135 L N 1.229 122.469 121.223 0.027 0.000 2.341 135 L HA 0.402 4.742 4.340 -0.000 0.000 0.278 135 L C -0.974 175.995 176.870 0.164 0.000 1.005 135 L CA -1.119 53.731 54.840 0.017 0.000 0.818 135 L CB 1.247 43.309 42.059 0.005 0.000 1.259 135 L HN 0.486 nan 8.230 nan 0.000 0.418 136 Y N 3.450 123.756 120.300 0.010 0.000 2.331 136 Y HA 0.377 4.927 4.550 -0.000 0.000 0.338 136 Y C -0.226 175.738 175.900 0.108 0.000 0.976 136 Y CA -0.820 57.320 58.100 0.068 0.000 1.137 136 Y CB 1.362 39.833 38.460 0.017 0.000 1.172 136 Y HN 0.663 nan 8.280 nan 0.000 0.478 137 C N 10.581 129.641 119.300 -0.401 0.000 2.325 137 C HA 0.401 4.861 4.460 -0.000 0.000 0.347 137 C C -1.122 173.437 174.990 -0.719 0.000 1.263 137 C CA -2.118 56.702 59.018 -0.331 0.000 1.806 137 C CB 0.227 27.890 27.740 -0.128 0.000 2.405 137 C HN 0.847 nan 8.230 nan 0.000 0.537 138 P HA -0.090 nan 4.420 nan 0.000 0.229 138 P C 1.140 178.298 177.300 -0.236 0.000 1.160 138 P CA 1.188 64.103 63.100 -0.309 0.000 0.777 138 P CB 0.143 31.783 31.700 -0.101 0.000 0.814 139 K N 0.574 120.882 120.400 -0.153 0.000 2.029 139 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 139 K C 1.972 178.527 176.600 -0.075 0.000 1.042 139 K CA 1.725 57.960 56.287 -0.088 0.000 0.949 139 K CB -0.299 32.182 32.500 -0.032 0.000 0.740 139 K HN 0.209 nan 8.250 nan 0.000 0.442 140 C N 0.516 119.777 119.300 -0.064 0.000 2.626 140 C HA 0.406 4.866 4.460 -0.000 0.000 0.266 140 C C 0.999 175.965 174.990 -0.040 0.000 1.317 140 C CA -0.583 58.426 59.018 -0.015 0.000 1.716 140 C CB -1.154 26.619 27.740 0.055 0.000 1.819 140 C HN 0.623 nan 8.230 nan 0.000 0.578 141 M N 1.362 120.869 119.600 -0.154 0.000 2.253 141 M HA -0.172 4.308 4.480 -0.000 0.000 0.199 141 M C -0.506 175.773 176.300 -0.035 0.000 0.342 141 M CA 1.113 56.318 55.300 -0.159 0.000 0.417 141 M CB -1.766 30.861 32.600 0.045 0.000 1.338 141 M HN 0.652 nan 8.290 nan 0.000 0.920 142 D N -0.639 119.714 120.400 -0.080 0.000 2.467 142 D HA 0.732 5.372 4.640 -0.000 0.000 0.245 142 D C -0.866 175.389 176.300 -0.075 0.000 1.038 142 D CA -0.364 53.603 54.000 -0.054 0.000 1.038 142 D CB 2.316 43.044 40.800 -0.120 0.000 1.278 142 D HN -0.034 nan 8.370 nan 0.000 0.564 143 V N 2.198 121.970 119.914 -0.236 0.000 2.417 143 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 143 V C -0.919 174.898 176.094 -0.461 0.000 1.024 143 V CA -0.491 61.718 62.300 -0.152 0.000 0.861 143 V CB 0.961 32.770 31.823 -0.023 0.000 0.985 143 V HN 0.405 nan 8.190 nan 0.000 0.436 144 Y N 1.171 121.482 120.300 0.017 0.000 2.598 144 Y HA 0.569 5.119 4.550 -0.000 0.000 0.340 144 Y C 0.715 176.632 175.900 0.027 0.000 1.038 144 Y CA -0.937 57.174 58.100 0.017 0.000 1.100 144 Y CB 1.788 40.257 38.460 0.014 0.000 1.281 144 Y HN 0.460 nan 8.280 nan 0.000 0.488 145 T N 3.796 118.468 114.554 0.195 0.000 2.806 145 T HA 0.325 4.675 4.350 -0.000 0.000 0.290 145 T C -2.542 172.293 174.700 0.225 0.000 0.966 145 T CA -1.352 60.838 62.100 0.149 0.000 1.060 145 T CB 0.687 69.598 68.868 0.072 0.000 0.927 145 T HN 0.220 nan 8.240 nan 0.000 0.485 146 P HA 0.040 nan 4.420 nan 0.000 0.264 146 P C 0.882 178.376 177.300 0.322 0.000 1.183 146 P CA -0.186 63.099 63.100 0.309 0.000 0.763 146 P CB 0.569 32.507 31.700 0.396 0.000 0.807 147 K N 1.111 121.648 120.400 0.227 0.000 2.097 147 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 147 K C 0.869 177.544 176.600 0.124 0.000 1.049 147 K CA 0.914 57.304 56.287 0.172 0.000 0.933 147 K CB -0.221 32.353 32.500 0.124 0.000 0.717 147 K HN 0.283 nan 8.250 nan 0.000 0.442 148 S N 1.145 116.906 115.700 0.101 0.000 2.513 148 S HA 0.087 4.557 4.470 -0.000 0.000 0.276 148 S C 0.893 175.246 174.600 -0.412 0.000 1.254 148 S CA -0.469 57.689 58.200 -0.071 0.000 1.053 148 S CB 1.280 64.443 63.200 -0.061 0.000 0.958 148 S HN 0.443 nan 8.310 nan 0.000 0.491 149 S N 5.003 120.421 115.700 -0.470 0.000 2.507 149 S HA -0.144 4.326 4.470 -0.000 0.000 0.235 149 S C 1.733 176.059 174.600 -0.456 0.000 0.988 149 S CA 0.685 58.440 58.200 -0.742 0.000 0.944 149 S CB -0.424 62.687 63.200 -0.148 0.000 0.762 149 S HN 0.893 nan 8.310 nan 0.000 0.526 150 R N 1.066 121.321 120.500 -0.409 0.000 2.237 150 R HA -0.034 4.306 4.340 -0.000 0.000 0.219 150 R C 0.931 176.984 176.300 -0.411 0.000 1.080 150 R CA 1.612 57.479 56.100 -0.389 0.000 0.995 150 R CB -0.664 29.322 30.300 -0.525 0.000 0.875 150 R HN 0.596 nan 8.270 nan 0.000 0.462 151 H N -0.986 117.951 119.070 -0.223 0.000 2.549 151 H HA 0.188 4.743 4.556 -0.000 0.000 0.279 151 H C 0.277 175.642 175.328 0.061 0.000 1.018 151 H CA -0.074 55.887 56.048 -0.145 0.000 1.175 151 H CB 0.360 29.993 29.762 -0.216 0.000 1.485 151 H HN 0.454 nan 8.280 nan 0.000 0.543 152 H N -0.636 118.478 119.070 0.073 0.000 2.547 152 H HA 0.036 4.592 4.556 -0.000 0.000 0.274 152 H C 0.414 175.490 175.328 -0.419 0.000 1.024 152 H CA 0.262 56.226 56.048 -0.141 0.000 1.155 152 H CB 0.351 29.981 29.762 -0.219 0.000 1.344 152 H HN 0.535 nan 8.280 nan 0.000 0.598 153 H N -1.499 117.678 119.070 0.178 0.000 3.052 153 H HA 0.152 4.708 4.556 -0.000 0.000 0.257 153 H C -0.079 175.358 175.328 0.182 0.000 1.193 153 H CA -0.175 55.962 56.048 0.148 0.000 1.072 153 H CB 0.874 30.703 29.762 0.112 0.000 1.685 153 H HN -0.003 nan 8.280 nan 0.000 0.630 154 T N 1.674 116.394 114.554 0.277 0.000 2.728 154 T HA 0.021 4.371 4.350 -0.000 0.000 0.296 154 T C -0.036 174.807 174.700 0.238 0.000 0.940 154 T CA -0.583 61.725 62.100 0.347 0.000 1.013 154 T CB 0.973 70.055 68.868 0.357 0.000 0.912 154 T HN 0.265 nan 8.240 nan 0.000 0.484 155 D N 2.506 122.990 120.400 0.140 0.000 2.458 155 D HA 0.039 4.679 4.640 -0.000 0.000 0.243 155 D C 1.359 177.623 176.300 -0.061 0.000 1.146 155 D CA 0.126 54.039 54.000 -0.145 0.000 0.877 155 D CB 1.231 41.662 40.800 -0.616 0.000 1.176 155 D HN 0.700 nan 8.370 nan 0.000 0.461 156 G N 2.872 111.677 108.800 0.008 0.000 2.534 156 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.217 156 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.217 156 G C 1.369 176.364 174.900 0.157 0.000 1.128 156 G CA 0.717 45.896 45.100 0.132 0.000 0.784 156 G HN 0.587 nan 8.290 nan 0.000 0.542 157 A N 0.204 123.005 122.820 -0.032 0.000 2.121 157 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 157 A C 1.790 179.479 177.584 0.176 0.000 1.154 157 A CA 0.712 52.762 52.037 0.021 0.000 0.679 157 A CB -0.426 18.548 19.000 -0.043 0.000 0.795 157 A HN 0.376 nan 8.150 nan 0.000 0.458 158 Y N -1.961 118.442 120.300 0.173 0.000 2.578 158 Y HA 0.169 4.719 4.550 -0.000 0.000 0.297 158 Y C 0.891 176.558 175.900 -0.389 0.000 1.176 158 Y CA -0.344 57.744 58.100 -0.021 0.000 1.315 158 Y CB -0.690 37.810 38.460 0.067 0.000 1.031 158 Y HN 0.408 nan 8.280 nan 0.000 0.524 159 F N -1.455 118.596 119.950 0.169 0.000 2.819 159 F HA 0.492 5.019 4.527 -0.000 0.000 0.325 159 F C 1.492 177.302 175.800 0.017 0.000 1.041 159 F CA 0.074 58.082 58.000 0.014 0.000 1.184 159 F CB 0.126 39.090 39.000 -0.061 0.000 1.019 159 F HN -0.076 nan 8.300 nan 0.000 0.590 160 G N 0.897 109.817 108.800 0.201 0.000 2.819 160 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.682 160 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.682 160 G C 0.704 175.675 174.900 0.117 0.000 1.481 160 G CA -0.005 45.173 45.100 0.130 0.000 0.904 160 G HN 0.394 nan 8.290 nan 0.000 0.563 161 T N -2.344 112.247 114.554 0.062 0.000 3.067 161 T HA 0.360 4.710 4.350 -0.000 0.000 0.257 161 T C 1.984 176.682 174.700 -0.004 0.000 1.105 161 T CA 1.447 63.560 62.100 0.023 0.000 1.104 161 T CB 0.528 69.397 68.868 0.000 0.000 0.925 161 T HN 1.827 nan 8.240 nan 0.000 0.498 162 G N -0.151 108.660 108.800 0.018 0.000 3.324 162 G HA2 0.260 4.220 3.960 -0.000 0.000 0.251 162 G HA3 0.260 4.220 3.960 -0.000 0.000 0.251 162 G C 0.690 175.599 174.900 0.015 0.000 1.072 162 G CA -0.323 44.769 45.100 -0.012 0.000 0.787 162 G HN 0.365 nan 8.290 nan 0.000 0.537 163 F N 3.061 122.965 119.950 -0.077 0.000 2.046 163 F HA 0.023 4.550 4.527 -0.000 0.000 0.297 163 F C -0.298 175.410 175.800 -0.154 0.000 1.123 163 F CA 0.908 58.844 58.000 -0.108 0.000 1.199 163 F CB -0.903 38.040 39.000 -0.096 0.000 0.972 163 F HN 0.055 nan 8.300 nan 0.000 0.474 164 P HA -0.220 nan 4.420 nan 0.000 0.216 164 P C 1.697 178.729 177.300 -0.446 0.000 1.150 164 P CA 2.079 64.730 63.100 -0.748 0.000 0.843 164 P CB -0.414 30.968 31.700 -0.530 0.000 0.787 165 H N -1.146 117.720 119.070 -0.341 0.000 2.357 165 H HA -0.026 4.530 4.556 -0.000 0.000 0.301 165 H C 1.848 177.076 175.328 -0.166 0.000 1.082 165 H CA 1.319 57.270 56.048 -0.163 0.000 1.342 165 H CB -0.553 29.124 29.762 -0.141 0.000 1.389 165 H HN -0.060 nan 8.280 nan 0.000 0.511 166 M N 0.683 120.262 119.600 -0.036 0.000 2.080 166 M HA -0.179 4.301 4.480 -0.000 0.000 0.260 166 M C 2.742 178.924 176.300 -0.196 0.000 1.068 166 M CA 1.090 56.353 55.300 -0.062 0.000 1.109 166 M CB -1.172 31.392 32.600 -0.060 0.000 1.342 166 M HN 0.369 nan 8.290 nan 0.000 0.405 167 L N -0.565 120.373 121.223 -0.475 0.000 2.012 167 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 167 L C 2.009 178.613 176.870 -0.443 0.000 1.073 167 L CA 1.670 56.176 54.840 -0.556 0.000 0.748 167 L CB -0.455 40.978 42.059 -1.044 0.000 0.891 167 L HN 0.098 nan 8.230 nan 0.000 0.431 168 F N -1.151 118.649 119.950 -0.250 0.000 2.502 168 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 168 F C 2.261 177.979 175.800 -0.136 0.000 1.111 168 F CA 0.589 58.491 58.000 -0.163 0.000 1.445 168 F CB -0.464 38.409 39.000 -0.212 0.000 1.081 168 F HN 0.102 nan 8.300 nan 0.000 0.558 169 M N -0.604 118.983 119.600 -0.022 0.000 2.099 169 M HA -0.119 4.361 4.480 -0.000 0.000 0.262 169 M C 2.237 178.518 176.300 -0.032 0.000 1.067 169 M CA 1.318 56.613 55.300 -0.008 0.000 1.124 169 M CB -0.898 31.730 32.600 0.046 0.000 1.353 169 M HN -0.030 nan 8.290 nan 0.000 0.410 170 V N -1.242 118.618 119.914 -0.090 0.000 2.871 170 V HA -0.136 3.984 4.120 -0.000 0.000 0.256 170 V C 0.726 176.566 176.094 -0.423 0.000 1.082 170 V CA 1.035 63.197 62.300 -0.230 0.000 1.105 170 V CB -0.593 31.078 31.823 -0.254 0.000 0.713 170 V HN 0.372 nan 8.190 nan 0.000 0.473 171 H N -1.206 117.862 119.070 -0.004 0.000 2.535 171 H HA 0.240 4.796 4.556 -0.000 0.000 0.232 171 H C -1.921 173.544 175.328 0.228 0.000 1.405 171 H CA -1.448 54.661 56.048 0.102 0.000 1.224 171 H CB 0.844 30.606 29.762 0.001 0.000 1.763 171 H HN 0.283 nan 8.280 nan 0.000 0.529 172 P HA -0.198 nan 4.420 nan 0.000 0.217 172 P C 1.169 178.598 177.300 0.215 0.000 1.148 172 P CA 1.410 64.624 63.100 0.190 0.000 0.834 172 P CB 0.425 32.179 31.700 0.089 0.000 0.783 173 E N -2.082 118.257 120.200 0.233 0.000 2.265 173 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 173 E C 1.082 177.737 176.600 0.091 0.000 0.996 173 E CA 1.013 57.490 56.400 0.127 0.000 0.832 173 E CB -0.829 28.914 29.700 0.073 0.000 0.756 173 E HN 0.462 nan 8.360 nan 0.000 0.491 174 Y N 0.261 120.706 120.300 0.242 0.000 2.490 174 Y HA 0.157 4.707 4.550 -0.000 0.000 0.281 174 Y C 0.810 176.903 175.900 0.323 0.000 1.174 174 Y CA -0.370 57.921 58.100 0.318 0.000 1.295 174 Y CB -0.001 38.686 38.460 0.379 0.000 1.062 174 Y HN -0.188 nan 8.280 nan 0.000 0.522 175 R N 1.848 122.503 120.500 0.259 0.000 2.638 175 R HA 0.034 4.374 4.340 -0.000 0.000 0.268 175 R C -2.536 173.753 176.300 -0.019 0.000 1.006 175 R CA -0.946 55.117 56.100 -0.061 0.000 1.088 175 R CB -0.121 30.143 30.300 -0.060 0.000 0.950 175 R HN -0.005 nan 8.270 nan 0.000 0.419 176 P HA 0.447 nan 4.420 nan 0.000 0.278 176 P C -1.290 175.991 177.300 -0.032 0.000 1.266 176 P CA -0.423 62.666 63.100 -0.020 0.000 0.807 176 P CB 1.097 32.779 31.700 -0.031 0.000 1.094 177 K N 0.000 120.392 120.400 -0.013 0.000 2.780 177 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 177 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 177 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543