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 1ocz_1_O DATA FIRST_RESID 1 DATA SEQUENCE MAYPMQLGFQ DATSPIMEEL LHFHDHTLMI VFLISSLVLY IISLMLTTKL DATA SEQUENCE THTSTMDAQE VETIWTILPA IILILIALPS LRILYMMDEI NNPSLTVKTM DATA SEQUENCE GHQWYWSYEY TDYEDLSFDS YMIPTSELKP GELRLLEVDN RVVLPMEMTI DATA SEQUENCE RMLVSSEDVL HSWAVPSLGL KTDAIPGRLN QTTLMSSRPG LYYGQCSEIC DATA SEQUENCE GSNHSFMPIV LELVPLKYFE KWSASML 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 0.000 176.358 176.300 0.096 0.000 1.140 1 M CA 0.000 55.355 55.300 0.091 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.078 0.000 1.302 2 A N 1.621 124.440 122.820 -0.001 0.000 2.312 2 A HA 0.828 5.148 4.320 -0.000 0.000 0.326 2 A C -1.351 176.222 177.584 -0.018 0.000 1.172 2 A CA -0.574 51.405 52.037 -0.096 0.000 0.821 2 A CB 0.315 19.207 19.000 -0.181 0.000 1.166 2 A HN 0.873 nan 8.150 nan 0.000 0.493 3 Y N 0.488 120.775 120.300 -0.022 0.000 2.432 3 Y HA 0.694 5.244 4.550 -0.000 0.000 0.322 3 Y C -2.546 173.343 175.900 -0.019 0.000 1.246 3 Y CA -3.674 54.413 58.100 -0.022 0.000 1.268 3 Y CB -0.722 37.732 38.460 -0.010 0.000 1.276 3 Y HN 0.400 nan 8.280 nan 0.000 0.499 4 P HA 0.132 nan 4.420 nan 0.000 0.269 4 P C -0.222 177.111 177.300 0.054 0.000 1.209 4 P CA 0.056 63.182 63.100 0.044 0.000 0.776 4 P CB 0.338 32.068 31.700 0.050 0.000 0.876 5 M N -1.725 117.876 119.600 0.001 0.000 2.653 5 M HA -0.263 4.217 4.480 -0.000 0.000 0.203 5 M C 0.140 176.429 176.300 -0.019 0.000 0.502 5 M CA 0.755 56.056 55.300 0.002 0.000 0.601 5 M CB -1.338 31.284 32.600 0.035 0.000 2.228 5 M HN 0.565 nan 8.290 nan 0.000 0.711 6 Q N 0.262 119.983 119.800 -0.131 0.000 2.364 6 Q HA 0.187 4.527 4.340 -0.000 0.000 0.267 6 Q C 0.620 176.543 176.000 -0.130 0.000 0.999 6 Q CA -0.009 55.651 55.803 -0.238 0.000 0.886 6 Q CB 0.840 29.250 28.738 -0.546 0.000 1.243 6 Q HN 0.407 nan 8.270 nan 0.000 0.415 7 L N 2.361 123.536 121.223 -0.080 0.000 2.453 7 L HA 0.370 4.710 4.340 -0.000 0.000 0.190 7 L C 0.929 177.741 176.870 -0.096 0.000 1.093 7 L CA 1.545 56.352 54.840 -0.054 0.000 0.834 7 L CB -0.733 41.329 42.059 0.004 0.000 1.090 7 L HN 0.760 nan 8.230 nan 0.000 0.489 8 G N -2.168 106.587 108.800 -0.074 0.000 2.782 8 G HA2 0.320 4.280 3.960 -0.000 0.000 0.201 8 G HA3 0.320 4.280 3.960 -0.000 0.000 0.201 8 G C -0.850 173.957 174.900 -0.154 0.000 1.374 8 G CA -0.474 44.544 45.100 -0.135 0.000 1.039 8 G HN -0.145 nan 8.290 nan 0.000 0.576 9 F N 0.726 120.663 119.950 -0.022 0.000 2.496 9 F HA 0.242 4.769 4.527 -0.000 0.000 0.344 9 F C 1.343 177.132 175.800 -0.018 0.000 1.155 9 F CA 0.005 57.975 58.000 -0.049 0.000 1.302 9 F CB 0.582 39.554 39.000 -0.047 0.000 1.159 9 F HN 0.230 nan 8.300 nan 0.000 0.595 10 Q N 1.106 121.017 119.800 0.186 0.000 2.373 10 Q HA 0.106 4.446 4.340 -0.000 0.000 0.255 10 Q C -0.826 175.258 176.000 0.139 0.000 0.980 10 Q CA -0.764 55.124 55.803 0.143 0.000 0.882 10 Q CB 0.379 29.170 28.738 0.089 0.000 1.249 10 Q HN 0.431 nan 8.270 nan 0.000 0.438 11 D N 1.328 121.826 120.400 0.163 0.000 2.583 11 D HA 0.050 4.690 4.640 -0.000 0.000 0.232 11 D C -0.437 175.855 176.300 -0.013 0.000 1.128 11 D CA 0.404 54.453 54.000 0.081 0.000 0.859 11 D CB 0.412 41.257 40.800 0.075 0.000 1.169 11 D HN 0.568 nan 8.370 nan 0.000 0.481 12 A N 2.653 125.443 122.820 -0.049 0.000 2.491 12 A HA 0.221 4.541 4.320 -0.000 0.000 0.261 12 A C 1.186 178.682 177.584 -0.147 0.000 1.101 12 A CA -0.126 51.841 52.037 -0.117 0.000 0.772 12 A CB 0.152 19.073 19.000 -0.133 0.000 1.043 12 A HN 0.542 nan 8.150 nan 0.000 0.501 13 T N 1.279 115.694 114.554 -0.233 0.000 3.065 13 T HA 0.151 4.501 4.350 -0.000 0.000 0.252 13 T C 0.817 175.389 174.700 -0.214 0.000 1.099 13 T CA 0.958 62.866 62.100 -0.320 0.000 1.063 13 T CB -0.230 68.206 68.868 -0.720 0.000 0.948 13 T HN 0.951 nan 8.240 nan 0.000 0.506 14 S N 0.596 116.198 115.700 -0.164 0.000 2.599 14 S HA 0.476 4.946 4.470 -0.000 0.000 0.287 14 S C -2.381 172.164 174.600 -0.092 0.000 1.105 14 S CA -1.505 56.630 58.200 -0.109 0.000 0.899 14 S CB 2.404 65.544 63.200 -0.099 0.000 1.100 14 S HN -0.180 nan 8.310 nan 0.000 0.482 15 P HA -0.135 nan 4.420 nan 0.000 0.216 15 P C 1.591 178.851 177.300 -0.066 0.000 1.150 15 P CA 1.330 64.398 63.100 -0.052 0.000 0.837 15 P CB -0.414 31.269 31.700 -0.028 0.000 0.786 16 I N -3.290 117.237 120.570 -0.071 0.000 2.286 16 I HA -0.054 4.116 4.170 -0.000 0.000 0.245 16 I C 2.471 178.515 176.117 -0.121 0.000 1.104 16 I CA 1.471 62.723 61.300 -0.081 0.000 1.397 16 I CB -1.531 36.425 38.000 -0.072 0.000 1.072 16 I HN -0.249 nan 8.210 nan 0.000 0.417 17 M N 1.149 120.665 119.600 -0.141 0.000 2.446 17 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 17 M C 1.926 178.097 176.300 -0.214 0.000 1.066 17 M CA 1.606 56.790 55.300 -0.194 0.000 1.087 17 M CB -0.764 31.721 32.600 -0.192 0.000 1.406 17 M HN 0.387 nan 8.290 nan 0.000 0.459 18 E N -0.859 119.229 120.200 -0.186 0.000 2.060 18 E HA -0.181 4.169 4.350 -0.000 0.000 0.189 18 E C 1.853 178.243 176.600 -0.351 0.000 0.974 18 E CA 1.013 57.263 56.400 -0.251 0.000 0.808 18 E CB -0.110 29.490 29.700 -0.167 0.000 0.768 18 E HN 0.510 nan 8.360 nan 0.000 0.453 19 E N 1.084 121.177 120.200 -0.178 0.000 2.147 19 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 19 E C 1.895 178.476 176.600 -0.033 0.000 1.005 19 E CA 1.111 57.468 56.400 -0.072 0.000 0.810 19 E CB -0.117 29.564 29.700 -0.031 0.000 0.736 19 E HN 0.187 nan 8.360 nan 0.000 0.460 20 L N -0.379 120.794 121.223 -0.083 0.000 2.109 20 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 20 L C 2.425 179.299 176.870 0.006 0.000 1.086 20 L CA 0.530 55.364 54.840 -0.010 0.000 0.760 20 L CB -0.363 41.603 42.059 -0.156 0.000 0.910 20 L HN 0.199 nan 8.230 nan 0.000 0.437 21 L N -0.753 120.381 121.223 -0.149 0.000 2.042 21 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 21 L C 2.820 179.778 176.870 0.146 0.000 1.076 21 L CA 1.169 55.995 54.840 -0.023 0.000 0.749 21 L CB -0.782 41.189 42.059 -0.146 0.000 0.893 21 L HN 0.375 nan 8.230 nan 0.000 0.432 22 H N -1.479 117.674 119.070 0.138 0.000 2.395 22 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 22 H C 1.946 177.370 175.328 0.160 0.000 1.070 22 H CA 1.215 57.340 56.048 0.128 0.000 1.356 22 H CB -0.563 29.257 29.762 0.096 0.000 1.401 22 H HN 0.287 nan 8.280 nan 0.000 0.524 23 F N 1.522 121.592 119.950 0.201 0.000 2.216 23 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 23 F C 2.619 178.566 175.800 0.244 0.000 1.085 23 F CA 1.413 59.522 58.000 0.182 0.000 1.326 23 F CB -0.378 38.692 39.000 0.116 0.000 1.027 23 F HN 0.249 nan 8.300 nan 0.000 0.497 24 H N -0.715 118.319 119.070 -0.059 0.000 2.436 24 H HA -0.098 4.458 4.556 -0.000 0.000 0.294 24 H C 1.448 176.733 175.328 -0.072 0.000 1.048 24 H CA 1.369 57.357 56.048 -0.100 0.000 1.353 24 H CB -0.044 29.861 29.762 0.238 0.000 1.414 24 H HN 0.203 nan 8.280 nan 0.000 0.536 25 D N -0.033 120.328 120.400 -0.065 0.000 2.097 25 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 25 D C 2.106 178.336 176.300 -0.116 0.000 0.989 25 D CA 1.367 55.314 54.000 -0.089 0.000 0.827 25 D CB -0.526 40.325 40.800 0.085 0.000 0.966 25 D HN 0.535 nan 8.370 nan 0.000 0.456 26 H N 0.396 119.370 119.070 -0.161 0.000 2.265 26 H HA -0.113 4.443 4.556 -0.000 0.000 0.295 26 H C 1.894 177.075 175.328 -0.245 0.000 1.084 26 H CA 2.719 58.674 56.048 -0.155 0.000 1.261 26 H CB -0.463 29.234 29.762 -0.108 0.000 1.360 26 H HN -0.051 nan 8.280 nan 0.000 0.487 27 T N 0.822 115.088 114.554 -0.480 0.000 2.652 27 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 27 T C 2.012 176.447 174.700 -0.442 0.000 1.039 27 T CA 1.402 63.188 62.100 -0.523 0.000 1.153 27 T CB -0.551 67.991 68.868 -0.543 0.000 0.863 27 T HN 0.263 nan 8.240 nan 0.000 0.428 28 L N 0.870 121.782 121.223 -0.519 0.000 2.265 28 L HA 0.092 4.432 4.340 -0.000 0.000 0.215 28 L C 2.208 178.818 176.870 -0.434 0.000 1.117 28 L CA 1.503 55.993 54.840 -0.583 0.000 0.782 28 L CB -0.653 40.956 42.059 -0.749 0.000 0.914 28 L HN 0.293 nan 8.230 nan 0.000 0.441 29 M N -1.253 118.203 119.600 -0.240 0.000 2.099 29 M HA -0.205 4.275 4.480 -0.000 0.000 0.262 29 M C 2.182 178.442 176.300 -0.067 0.000 1.067 29 M CA 1.986 57.257 55.300 -0.048 0.000 1.124 29 M CB -0.144 32.423 32.600 -0.054 0.000 1.353 29 M HN 0.304 nan 8.290 nan 0.000 0.410 30 I N 0.068 120.521 120.570 -0.194 0.000 2.179 30 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 30 I C 2.488 178.529 176.117 -0.128 0.000 1.088 30 I CA 1.387 62.590 61.300 -0.161 0.000 1.357 30 I CB -0.533 37.327 38.000 -0.233 0.000 1.051 30 I HN 0.371 nan 8.210 nan 0.000 0.409 31 V N -0.619 119.167 119.914 -0.213 0.000 2.568 31 V HA -0.265 3.855 4.120 -0.000 0.000 0.253 31 V C 2.296 178.325 176.094 -0.109 0.000 1.072 31 V CA 1.663 63.844 62.300 -0.198 0.000 1.084 31 V CB -0.798 30.857 31.823 -0.281 0.000 0.676 31 V HN 0.200 nan 8.190 nan 0.000 0.469 32 F N -0.031 119.873 119.950 -0.077 0.000 2.163 32 F HA 0.091 4.618 4.527 -0.000 0.000 0.297 32 F C 2.097 177.870 175.800 -0.044 0.000 1.094 32 F CA 1.533 59.499 58.000 -0.056 0.000 1.290 32 F CB -0.987 37.978 39.000 -0.059 0.000 1.017 32 F HN 0.242 nan 8.300 nan 0.000 0.483 33 L N 0.334 121.643 121.223 0.142 0.000 1.970 33 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 33 L C 2.292 179.187 176.870 0.041 0.000 1.071 33 L CA 1.812 56.689 54.840 0.061 0.000 0.751 33 L CB -0.856 41.214 42.059 0.018 0.000 0.889 33 L HN -0.013 nan 8.230 nan 0.000 0.432 34 I N -0.192 120.389 120.570 0.020 0.000 2.127 34 I HA -0.282 3.888 4.170 -0.000 0.000 0.241 34 I C 2.669 178.801 176.117 0.025 0.000 1.075 34 I CA 1.859 63.164 61.300 0.009 0.000 1.334 34 I CB -1.861 36.131 38.000 -0.013 0.000 1.040 34 I HN 0.545 nan 8.210 nan 0.000 0.405 35 S N 0.779 116.502 115.700 0.040 0.000 2.442 35 S HA -0.134 4.336 4.470 -0.000 0.000 0.236 35 S C 2.022 176.665 174.600 0.071 0.000 1.007 35 S CA 1.264 59.496 58.200 0.052 0.000 0.965 35 S CB -0.638 62.601 63.200 0.065 0.000 0.773 35 S HN 0.610 nan 8.310 nan 0.000 0.504 36 S N 1.228 116.978 115.700 0.084 0.000 2.439 36 S HA 0.148 4.618 4.470 -0.000 0.000 0.224 36 S C 1.729 176.384 174.600 0.091 0.000 1.029 36 S CA 0.375 58.625 58.200 0.084 0.000 0.946 36 S CB -0.597 62.645 63.200 0.071 0.000 0.797 36 S HN 0.359 nan 8.310 nan 0.000 0.504 37 L N 2.194 123.450 121.223 0.055 0.000 2.017 37 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 37 L C 2.444 179.356 176.870 0.069 0.000 1.073 37 L CA 1.561 56.420 54.840 0.032 0.000 0.745 37 L CB -0.830 41.231 42.059 0.003 0.000 0.894 37 L HN 0.236 nan 8.230 nan 0.000 0.432 38 V N -0.541 119.404 119.914 0.051 0.000 2.343 38 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 38 V C 2.497 178.631 176.094 0.066 0.000 1.051 38 V CA 1.729 64.055 62.300 0.042 0.000 1.036 38 V CB -0.624 31.204 31.823 0.010 0.000 0.654 38 V HN 0.489 nan 8.190 nan 0.000 0.451 39 L N -1.150 120.118 121.223 0.074 0.000 2.191 39 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 39 L C 2.162 179.089 176.870 0.094 0.000 1.103 39 L CA 1.872 56.751 54.840 0.065 0.000 0.769 39 L CB -0.669 41.420 42.059 0.052 0.000 0.908 39 L HN 0.436 nan 8.230 nan 0.000 0.438 40 Y N -0.401 119.900 120.300 0.002 0.000 2.114 40 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 40 Y C 2.414 178.318 175.900 0.007 0.000 1.119 40 Y CA 1.688 59.790 58.100 0.004 0.000 1.108 40 Y CB -0.191 38.273 38.460 0.007 0.000 0.995 40 Y HN 0.056 nan 8.280 nan 0.000 0.491 41 I N 0.601 121.371 120.570 0.335 0.000 2.185 41 I HA -0.364 3.806 4.170 -0.000 0.000 0.246 41 I C 2.512 178.694 176.117 0.109 0.000 1.088 41 I CA 1.650 63.076 61.300 0.209 0.000 1.347 41 I CB -1.451 36.623 38.000 0.124 0.000 1.041 41 I HN 0.375 nan 8.210 nan 0.000 0.415 42 I N 0.795 121.407 120.570 0.069 0.000 2.142 42 I HA -0.319 3.851 4.170 -0.000 0.000 0.240 42 I C 2.786 178.906 176.117 0.005 0.000 1.078 42 I CA 1.905 63.221 61.300 0.026 0.000 1.343 42 I CB -0.371 37.636 38.000 0.012 0.000 1.046 42 I HN 0.306 nan 8.210 nan 0.000 0.405 43 S N 1.068 116.755 115.700 -0.021 0.000 2.399 43 S HA -0.187 4.283 4.470 -0.000 0.000 0.231 43 S C 2.012 176.571 174.600 -0.069 0.000 1.022 43 S CA 0.886 59.048 58.200 -0.063 0.000 0.983 43 S CB -0.640 62.490 63.200 -0.117 0.000 0.803 43 S HN 0.343 nan 8.310 nan 0.000 0.480 44 L N 1.421 122.613 121.223 -0.052 0.000 1.994 44 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 44 L C 2.467 179.344 176.870 0.012 0.000 1.071 44 L CA 1.967 56.798 54.840 -0.015 0.000 0.745 44 L CB -0.848 41.265 42.059 0.090 0.000 0.892 44 L HN 0.226 nan 8.230 nan 0.000 0.431 45 M N -0.803 118.813 119.600 0.027 0.000 2.149 45 M HA -0.182 4.298 4.480 -0.000 0.000 0.261 45 M C 2.176 178.482 176.300 0.011 0.000 1.064 45 M CA 1.609 56.925 55.300 0.025 0.000 1.102 45 M CB -1.308 31.307 32.600 0.026 0.000 1.369 45 M HN 0.284 nan 8.290 nan 0.000 0.408 46 L N -0.244 120.978 121.223 -0.000 0.000 2.591 46 L HA 0.010 4.350 4.340 -0.000 0.000 0.228 46 L C 1.021 177.885 176.870 -0.010 0.000 1.133 46 L CA 0.422 55.258 54.840 -0.006 0.000 0.880 46 L CB -0.665 41.387 42.059 -0.012 0.000 1.033 46 L HN 0.323 nan 8.230 nan 0.000 0.450 47 T N -3.955 110.591 114.554 -0.014 0.000 3.242 47 T HA 0.218 4.568 4.350 -0.000 0.000 0.253 47 T C 0.229 174.925 174.700 -0.007 0.000 0.946 47 T CA -0.298 61.791 62.100 -0.018 0.000 0.944 47 T CB 0.187 69.033 68.868 -0.038 0.000 1.122 47 T HN 0.032 nan 8.240 nan 0.000 0.546 48 T N -0.001 114.555 114.554 0.003 0.000 2.894 48 T HA 0.419 4.769 4.350 -0.000 0.000 0.309 48 T C 0.055 174.762 174.700 0.011 0.000 1.208 48 T CA -0.749 61.356 62.100 0.009 0.000 1.016 48 T CB 1.582 70.461 68.868 0.018 0.000 1.192 48 T HN -0.110 nan 8.240 nan 0.000 0.491 49 K N 2.049 122.456 120.400 0.012 0.000 2.356 49 K HA 0.297 4.617 4.320 -0.000 0.000 0.195 49 K C 0.701 177.312 176.600 0.018 0.000 1.037 49 K CA 0.116 56.410 56.287 0.012 0.000 1.014 49 K CB -0.049 32.456 32.500 0.008 0.000 0.815 49 K HN 0.569 nan 8.250 nan 0.000 0.507 50 L N 2.775 124.011 121.223 0.023 0.000 2.499 50 L HA 0.006 4.346 4.340 -0.000 0.000 0.273 50 L C 0.921 177.817 176.870 0.045 0.000 1.195 50 L CA 0.186 55.044 54.840 0.031 0.000 0.882 50 L CB 0.106 42.186 42.059 0.034 0.000 1.133 50 L HN 0.117 nan 8.230 nan 0.000 0.483 51 T N -0.648 113.935 114.554 0.048 0.000 2.949 51 T HA 0.465 4.815 4.350 -0.000 0.000 0.287 51 T C -0.540 174.233 174.700 0.121 0.000 1.034 51 T CA -0.679 61.464 62.100 0.072 0.000 1.018 51 T CB 1.824 70.723 68.868 0.052 0.000 1.135 51 T HN 0.792 nan 8.240 nan 0.000 0.532 52 H N 0.236 119.314 119.070 0.013 0.000 3.291 52 H HA 0.267 4.823 4.556 -0.000 0.000 0.376 52 H C 0.382 175.719 175.328 0.015 0.000 1.598 52 H CA -0.188 55.868 56.048 0.014 0.000 1.599 52 H CB 0.399 30.171 29.762 0.016 0.000 2.255 52 H HN 0.872 nan 8.280 nan 0.000 0.686 53 T N 0.129 114.827 114.554 0.241 0.000 3.086 53 T HA 0.099 4.449 4.350 -0.000 0.000 0.250 53 T C 1.158 175.956 174.700 0.163 0.000 1.074 53 T CA 0.292 62.481 62.100 0.149 0.000 0.988 53 T CB 0.136 69.053 68.868 0.081 0.000 0.988 53 T HN 0.432 nan 8.240 nan 0.000 0.530 54 S N 1.118 116.979 115.700 0.269 0.000 2.634 54 S HA 0.276 4.746 4.470 -0.000 0.000 0.254 54 S C 0.494 175.193 174.600 0.166 0.000 1.299 54 S CA -0.441 57.867 58.200 0.180 0.000 0.974 54 S CB -0.056 63.225 63.200 0.136 0.000 1.001 54 S HN 0.253 nan 8.310 nan 0.000 0.584 55 T N 1.093 115.715 114.554 0.113 0.000 2.932 55 T HA 0.310 4.660 4.350 -0.000 0.000 0.312 55 T C -0.255 174.489 174.700 0.074 0.000 1.071 55 T CA 0.394 62.537 62.100 0.071 0.000 1.128 55 T CB -0.529 68.371 68.868 0.053 0.000 0.984 55 T HN 0.521 nan 8.240 nan 0.000 0.549 56 M N 2.765 122.370 119.600 0.007 0.000 2.464 56 M HA 0.319 4.799 4.480 -0.000 0.000 0.308 56 M C -0.760 175.535 176.300 -0.008 0.000 1.127 56 M CA -0.967 54.314 55.300 -0.031 0.000 0.913 56 M CB 2.122 34.647 32.600 -0.125 0.000 1.689 56 M HN 0.486 nan 8.290 nan 0.000 0.445 57 D N 1.852 122.247 120.400 -0.009 0.000 2.351 57 D HA 0.556 5.196 4.640 -0.000 0.000 0.251 57 D C -0.865 175.416 176.300 -0.031 0.000 1.137 57 D CA 0.259 54.251 54.000 -0.014 0.000 0.879 57 D CB 1.119 41.909 40.800 -0.016 0.000 1.181 57 D HN 0.632 nan 8.370 nan 0.000 0.448 58 A N 2.974 125.782 122.820 -0.020 0.000 2.352 58 A HA 0.541 4.861 4.320 -0.000 0.000 0.299 58 A C 0.785 178.333 177.584 -0.061 0.000 1.160 58 A CA 0.029 52.051 52.037 -0.025 0.000 0.933 58 A CB 0.750 19.771 19.000 0.036 0.000 1.387 58 A HN 0.762 nan 8.150 nan 0.000 0.487 59 Q N -2.065 117.688 119.800 -0.078 0.000 2.384 59 Q HA -0.388 3.952 4.340 -0.000 0.000 0.179 59 Q C 1.315 177.219 176.000 -0.160 0.000 2.853 59 Q CA 2.443 58.189 55.803 -0.096 0.000 0.358 59 Q CB -1.423 27.293 28.738 -0.035 0.000 0.345 59 Q HN 0.953 nan 8.270 nan 0.000 0.478 60 E N 0.548 120.664 120.200 -0.141 0.000 2.171 60 E HA -0.125 4.225 4.350 -0.000 0.000 0.197 60 E C 1.678 178.143 176.600 -0.225 0.000 0.997 60 E CA 1.714 58.028 56.400 -0.143 0.000 0.810 60 E CB -0.321 29.314 29.700 -0.108 0.000 0.738 60 E HN 0.410 nan 8.360 nan 0.000 0.467 61 V N 0.316 120.018 119.914 -0.354 0.000 2.949 61 V HA -0.035 4.085 4.120 -0.000 0.000 0.245 61 V C 1.594 177.123 176.094 -0.940 0.000 1.086 61 V CA 0.727 62.680 62.300 -0.579 0.000 1.097 61 V CB -0.004 31.419 31.823 -0.667 0.000 0.762 61 V HN 0.160 nan 8.190 nan 0.000 0.470 62 E N 0.384 120.103 120.200 -0.802 0.000 2.401 62 E HA -0.173 4.177 4.350 -0.000 0.000 0.199 62 E C 2.043 178.476 176.600 -0.278 0.000 1.023 62 E CA 1.586 57.577 56.400 -0.681 0.000 0.859 62 E CB -0.099 29.563 29.700 -0.064 0.000 0.780 62 E HN 0.861 nan 8.360 nan 0.000 0.523 63 T N -0.973 113.441 114.554 -0.233 0.000 2.896 63 T HA -0.051 4.299 4.350 -0.000 0.000 0.263 63 T C 2.045 176.697 174.700 -0.081 0.000 1.050 63 T CA 0.405 62.444 62.100 -0.100 0.000 1.140 63 T CB -0.277 68.540 68.868 -0.085 0.000 0.877 63 T HN 0.047 nan 8.240 nan 0.000 0.457 64 I N 0.612 121.084 120.570 -0.163 0.000 2.113 64 I HA -0.048 4.122 4.170 -0.000 0.000 0.238 64 I C 2.231 178.382 176.117 0.057 0.000 1.070 64 I CA 1.479 62.731 61.300 -0.081 0.000 1.332 64 I CB -0.580 37.340 38.000 -0.133 0.000 1.044 64 I HN 0.519 nan 8.210 nan 0.000 0.402 65 W N 0.648 121.945 121.300 -0.004 0.000 3.435 65 W HA 0.188 4.848 4.660 -0.000 0.000 0.303 65 W C 1.226 177.744 176.519 -0.002 0.000 1.297 65 W CA 0.013 57.356 57.345 -0.004 0.000 1.638 65 W CB -1.467 27.990 29.460 -0.004 0.000 1.015 65 W HN -0.120 nan 8.180 nan 0.000 0.760 66 T N -0.681 114.031 114.554 0.264 0.000 3.176 66 T HA 0.055 4.405 4.350 -0.000 0.000 0.259 66 T C 1.477 176.237 174.700 0.100 0.000 0.978 66 T CA 0.418 62.624 62.100 0.177 0.000 1.050 66 T CB -0.165 68.796 68.868 0.153 0.000 1.136 66 T HN -0.068 nan 8.240 nan 0.000 0.465 67 I N 1.834 122.446 120.570 0.071 0.000 2.353 67 I HA 0.090 4.260 4.170 -0.000 0.000 0.248 67 I C 1.968 178.114 176.117 0.049 0.000 1.119 67 I CA 0.735 62.062 61.300 0.046 0.000 1.417 67 I CB -0.343 37.672 38.000 0.025 0.000 1.078 67 I HN 0.228 nan 8.210 nan 0.000 0.421 68 L N 1.175 122.435 121.223 0.061 0.000 1.970 68 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 68 L C -0.462 176.439 176.870 0.052 0.000 1.071 68 L CA 2.396 57.269 54.840 0.055 0.000 0.751 68 L CB -1.723 40.376 42.059 0.066 0.000 0.889 68 L HN 0.124 nan 8.230 nan 0.000 0.432 69 P HA -0.178 nan 4.420 nan 0.000 0.217 69 P C 1.376 178.700 177.300 0.040 0.000 1.148 69 P CA 1.814 64.940 63.100 0.044 0.000 0.828 69 P CB -0.158 31.569 31.700 0.045 0.000 0.783 70 A N -1.014 121.833 122.820 0.045 0.000 1.930 70 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 70 A C 2.193 179.802 177.584 0.041 0.000 1.175 70 A CA 1.254 53.315 52.037 0.041 0.000 0.627 70 A CB -1.470 17.554 19.000 0.040 0.000 0.815 70 A HN 0.120 nan 8.150 nan 0.000 0.443 71 I N -0.289 120.305 120.570 0.040 0.000 2.163 71 I HA -0.242 3.928 4.170 -0.000 0.000 0.240 71 I C 2.282 178.427 176.117 0.046 0.000 1.081 71 I CA 1.299 62.623 61.300 0.040 0.000 1.353 71 I CB -0.264 37.757 38.000 0.035 0.000 1.054 71 I HN 0.303 nan 8.210 nan 0.000 0.407 72 I N 0.527 121.121 120.570 0.040 0.000 2.264 72 I HA -0.332 3.838 4.170 -0.000 0.000 0.248 72 I C 2.420 178.565 176.117 0.048 0.000 1.111 72 I CA 1.517 62.838 61.300 0.035 0.000 1.382 72 I CB -0.315 37.694 38.000 0.014 0.000 1.060 72 I HN 0.255 nan 8.210 nan 0.000 0.418 73 L N 0.216 121.468 121.223 0.048 0.000 2.093 73 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 73 L C 2.477 179.396 176.870 0.081 0.000 1.085 73 L CA 1.265 56.142 54.840 0.060 0.000 0.755 73 L CB -0.350 41.739 42.059 0.049 0.000 0.904 73 L HN 0.221 nan 8.230 nan 0.000 0.435 74 I N -0.235 120.378 120.570 0.072 0.000 2.394 74 I HA -0.286 3.884 4.170 -0.000 0.000 0.251 74 I C 2.202 178.382 176.117 0.105 0.000 1.136 74 I CA 1.151 62.497 61.300 0.076 0.000 1.425 74 I CB -0.137 37.897 38.000 0.058 0.000 1.079 74 I HN 0.254 nan 8.210 nan 0.000 0.425 75 L N 0.152 121.448 121.223 0.121 0.000 2.456 75 L HA -0.122 4.218 4.340 -0.000 0.000 0.224 75 L C 2.133 179.206 176.870 0.337 0.000 1.148 75 L CA 1.118 56.072 54.840 0.189 0.000 0.825 75 L CB -0.250 41.913 42.059 0.174 0.000 0.937 75 L HN 0.305 nan 8.230 nan 0.000 0.450 76 I N -0.949 119.781 120.570 0.268 0.000 2.947 76 I HA -0.004 4.166 4.170 -0.000 0.000 0.263 76 I C 2.697 179.015 176.117 0.334 0.000 1.130 76 I CA 0.631 62.153 61.300 0.370 0.000 1.448 76 I CB -0.277 37.859 38.000 0.228 0.000 1.222 76 I HN 0.037 nan 8.210 nan 0.000 0.453 77 A N 1.632 124.570 122.820 0.196 0.000 1.917 77 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 77 A C 2.286 179.925 177.584 0.092 0.000 1.182 77 A CA 1.648 53.762 52.037 0.128 0.000 0.633 77 A CB -0.942 18.113 19.000 0.091 0.000 0.819 77 A HN 0.356 nan 8.150 nan 0.000 0.448 78 L N -0.787 120.495 121.223 0.098 0.000 1.976 78 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 78 L C -0.256 176.631 176.870 0.030 0.000 1.071 78 L CA 1.700 56.574 54.840 0.058 0.000 0.746 78 L CB -1.598 40.492 42.059 0.052 0.000 0.890 78 L HN 0.220 nan 8.230 nan 0.000 0.432 79 P HA -0.174 nan 4.420 nan 0.000 0.215 79 P C 1.957 179.129 177.300 -0.213 0.000 1.157 79 P CA 1.643 64.748 63.100 0.009 0.000 0.868 79 P CB 0.040 31.844 31.700 0.174 0.000 0.788 80 S N -0.916 114.576 115.700 -0.347 0.000 2.353 80 S HA -0.154 4.316 4.470 -0.000 0.000 0.222 80 S C 1.916 176.327 174.600 -0.316 0.000 1.035 80 S CA 1.138 58.909 58.200 -0.715 0.000 1.025 80 S CB -1.096 61.851 63.200 -0.421 0.000 0.902 80 S HN -0.059 nan 8.310 nan 0.000 0.440 81 L N 1.249 122.406 121.223 -0.110 0.000 2.042 81 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 81 L C 2.930 179.846 176.870 0.077 0.000 1.076 81 L CA 1.952 56.803 54.840 0.018 0.000 0.749 81 L CB -0.837 41.288 42.059 0.109 0.000 0.893 81 L HN 0.477 nan 8.230 nan 0.000 0.432 82 R N 0.816 121.323 120.500 0.013 0.000 2.097 82 R HA -0.211 4.129 4.340 -0.000 0.000 0.236 82 R C 2.304 178.604 176.300 0.001 0.000 1.135 82 R CA 1.827 57.941 56.100 0.024 0.000 0.934 82 R CB -0.316 29.976 30.300 -0.013 0.000 0.846 82 R HN 0.255 nan 8.270 nan 0.000 0.431 83 I N 1.028 121.541 120.570 -0.095 0.000 2.163 83 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 83 I C 2.522 178.577 176.117 -0.102 0.000 1.085 83 I CA 1.012 62.244 61.300 -0.113 0.000 1.347 83 I CB -0.424 37.453 38.000 -0.206 0.000 1.044 83 I HN 0.317 nan 8.210 nan 0.000 0.408 84 L N 0.474 121.610 121.223 -0.145 0.000 1.997 84 L HA -0.290 4.050 4.340 -0.000 0.000 0.216 84 L C 2.422 179.170 176.870 -0.203 0.000 1.074 84 L CA 2.139 56.863 54.840 -0.194 0.000 0.763 84 L CB -0.898 41.000 42.059 -0.269 0.000 0.890 84 L HN 0.134 nan 8.230 nan 0.000 0.434 85 Y N -0.950 119.311 120.300 -0.066 0.000 2.200 85 Y HA -0.250 4.300 4.550 -0.000 0.000 0.290 85 Y C 2.687 178.561 175.900 -0.044 0.000 1.137 85 Y CA 1.973 60.045 58.100 -0.047 0.000 1.163 85 Y CB -0.490 37.945 38.460 -0.041 0.000 0.988 85 Y HN 0.282 nan 8.280 nan 0.000 0.518 86 M N -0.560 119.095 119.600 0.091 0.000 2.144 86 M HA -0.315 4.165 4.480 -0.000 0.000 0.260 86 M C 1.781 178.081 176.300 0.000 0.000 1.067 86 M CA 1.901 57.222 55.300 0.035 0.000 1.095 86 M CB -0.179 32.428 32.600 0.011 0.000 1.365 86 M HN 0.340 nan 8.290 nan 0.000 0.406 87 M N -0.341 119.240 119.600 -0.031 0.000 2.077 87 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 87 M C 0.687 176.965 176.300 -0.037 0.000 1.070 87 M CA 1.413 56.686 55.300 -0.045 0.000 1.125 87 M CB -0.783 31.774 32.600 -0.072 0.000 1.339 87 M HN 0.100 nan 8.290 nan 0.000 0.409 88 D N 2.605 122.976 120.400 -0.049 0.000 2.789 88 D HA -0.071 4.569 4.640 -0.000 0.000 0.249 88 D C -0.287 176.018 176.300 0.008 0.000 1.290 88 D CA 0.431 54.412 54.000 -0.032 0.000 0.989 88 D CB -0.398 40.365 40.800 -0.062 0.000 1.145 88 D HN 0.429 nan 8.370 nan 0.000 0.449 89 E N -0.027 120.175 120.200 0.004 0.000 2.675 89 E HA 0.105 4.455 4.350 -0.000 0.000 0.236 89 E C 0.846 177.446 176.600 0.001 0.000 1.059 89 E CA -0.463 55.944 56.400 0.012 0.000 0.775 89 E CB 0.810 30.522 29.700 0.020 0.000 1.356 89 E HN 0.125 nan 8.360 nan 0.000 0.403 90 I N 2.452 123.021 120.570 -0.002 0.000 2.113 90 I HA -0.190 3.980 4.170 -0.000 0.000 0.238 90 I C -0.375 175.741 176.117 -0.002 0.000 1.070 90 I CA 1.221 62.518 61.300 -0.006 0.000 1.332 90 I CB -0.254 37.740 38.000 -0.010 0.000 1.044 90 I HN 0.562 nan 8.210 nan 0.000 0.402 91 N N 3.969 122.670 118.700 0.002 0.000 2.558 91 N HA -0.261 4.479 4.740 -0.000 0.000 0.302 91 N C -0.407 175.106 175.510 0.006 0.000 1.322 91 N CA 1.369 54.421 53.050 0.004 0.000 0.687 91 N CB -1.697 36.794 38.487 0.006 0.000 0.992 91 N HN 0.861 nan 8.380 nan 0.000 0.524 92 N N -2.283 116.420 118.700 0.006 0.000 2.607 92 N HA -0.181 4.559 4.740 -0.000 0.000 0.285 92 N C -2.545 172.973 175.510 0.012 0.000 1.151 92 N CA -0.242 52.814 53.050 0.010 0.000 0.749 92 N CB -0.695 37.801 38.487 0.015 0.000 0.923 92 N HN 0.317 nan 8.380 nan 0.000 0.552 93 P HA 0.103 nan 4.420 nan 0.000 0.278 93 P C 0.164 177.479 177.300 0.026 0.000 1.238 93 P CA -0.302 62.805 63.100 0.011 0.000 0.794 93 P CB 1.278 32.977 31.700 -0.001 0.000 0.955 94 S N 1.334 117.059 115.700 0.040 0.000 2.651 94 S HA 0.471 4.941 4.470 -0.000 0.000 0.246 94 S C -0.008 174.650 174.600 0.097 0.000 1.039 94 S CA -0.413 57.829 58.200 0.070 0.000 1.013 94 S CB -0.579 62.668 63.200 0.078 0.000 0.861 94 S HN 0.414 nan 8.310 nan 0.000 0.485 95 L N -0.296 120.967 121.223 0.067 0.000 2.845 95 L HA 0.562 4.902 4.340 -0.000 0.000 0.256 95 L C -1.966 174.925 176.870 0.035 0.000 0.968 95 L CA 0.095 54.990 54.840 0.091 0.000 0.944 95 L CB 1.387 43.516 42.059 0.117 0.000 1.494 95 L HN 0.091 nan 8.230 nan 0.000 0.419 96 T N 2.892 117.466 114.554 0.034 0.000 3.066 96 T HA 0.656 5.006 4.350 -0.000 0.000 0.318 96 T C -0.948 173.726 174.700 -0.044 0.000 0.979 96 T CA -0.367 61.717 62.100 -0.026 0.000 1.025 96 T CB 1.245 70.087 68.868 -0.043 0.000 1.002 96 T HN 0.446 nan 8.240 nan 0.000 0.453 97 V N 3.252 123.089 119.914 -0.128 0.000 2.834 97 V HA 0.627 4.747 4.120 -0.000 0.000 0.313 97 V C 0.104 176.032 176.094 -0.277 0.000 1.060 97 V CA -0.962 61.178 62.300 -0.266 0.000 0.989 97 V CB 1.987 33.541 31.823 -0.449 0.000 1.041 97 V HN 0.662 nan 8.190 nan 0.000 0.459 98 K N 0.502 120.725 120.400 -0.295 0.000 2.340 98 K HA 0.765 5.085 4.320 -0.000 0.000 0.244 98 K C -0.823 175.543 176.600 -0.389 0.000 0.973 98 K CA -0.561 55.551 56.287 -0.291 0.000 0.828 98 K CB 2.188 34.573 32.500 -0.190 0.000 1.226 98 K HN 0.808 nan 8.250 nan 0.000 0.437 99 T N 0.845 115.131 114.554 -0.447 0.000 2.923 99 T HA 0.598 4.948 4.350 -0.000 0.000 0.311 99 T C -1.695 172.802 174.700 -0.337 0.000 1.183 99 T CA -0.816 60.930 62.100 -0.591 0.000 1.020 99 T CB 0.860 69.144 68.868 -0.974 0.000 1.165 99 T HN 0.376 nan 8.240 nan 0.000 0.482 100 M N 3.420 122.869 119.600 -0.251 0.000 2.165 100 M HA 0.366 4.846 4.480 -0.000 0.000 0.283 100 M C 0.476 176.510 176.300 -0.443 0.000 0.978 100 M CA -0.599 54.535 55.300 -0.276 0.000 0.948 100 M CB 1.340 33.763 32.600 -0.296 0.000 1.599 100 M HN 0.874 nan 8.290 nan 0.000 0.450 101 G N 3.133 111.583 108.800 -0.584 0.000 2.441 101 G HA2 0.404 4.364 3.960 -0.000 0.000 0.243 101 G HA3 0.404 4.364 3.960 -0.000 0.000 0.243 101 G C -0.527 173.637 174.900 -1.226 0.000 1.281 101 G CA -0.000 44.362 45.100 -1.230 0.000 0.854 101 G HN 0.753 nan 8.290 nan 0.000 0.560 102 H N 0.580 118.886 119.070 -1.273 0.000 2.928 102 H HA 0.238 4.794 4.556 -0.000 0.000 0.371 102 H C -0.361 174.344 175.328 -1.038 0.000 1.186 102 H CA -0.631 54.797 56.048 -1.033 0.000 1.134 102 H CB 1.858 30.729 29.762 -1.485 0.000 1.824 102 H HN 0.450 nan 8.280 nan 0.000 0.554 103 Q N 1.843 121.232 119.800 -0.686 0.000 2.465 103 Q HA -0.035 4.305 4.340 -0.000 0.000 0.237 103 Q C -0.541 174.597 176.000 -1.437 0.000 1.288 103 Q CA 0.249 55.354 55.803 -1.164 0.000 0.888 103 Q CB -0.008 27.974 28.738 -1.260 0.000 1.570 103 Q HN 0.452 nan 8.270 nan 0.000 0.532 104 W N 1.773 122.978 121.300 -0.159 0.000 3.271 104 W HA -0.210 4.450 4.660 -0.000 0.000 0.372 104 W C -0.956 175.493 176.519 -0.117 0.000 1.451 104 W CA -0.097 57.202 57.345 -0.075 0.000 0.675 104 W CB -3.242 26.280 29.460 0.103 0.000 2.599 104 W HN 0.689 nan 8.180 nan 0.000 1.135 105 Y N -3.683 116.415 120.300 -0.338 0.000 2.879 105 Y HA 0.562 5.112 4.550 -0.000 0.000 0.385 105 Y C -1.481 174.199 175.900 -0.366 0.000 1.153 105 Y CA -2.741 55.125 58.100 -0.389 0.000 1.245 105 Y CB -0.035 37.825 38.460 -1.001 0.000 1.472 105 Y HN -0.100 nan 8.280 nan 0.000 0.490 106 W N 2.270 123.687 121.300 0.196 0.000 2.666 106 W HA 0.750 5.410 4.660 -0.000 0.000 0.334 106 W C -0.439 176.283 176.519 0.338 0.000 1.051 106 W CA -0.513 56.906 57.345 0.123 0.000 1.224 106 W CB 2.322 31.863 29.460 0.134 0.000 1.405 106 W HN 0.738 nan 8.180 nan 0.000 0.513 107 S N 1.890 117.810 115.700 0.366 0.000 2.501 107 S HA 0.706 5.176 4.470 -0.000 0.000 0.301 107 S C -1.402 173.165 174.600 -0.054 0.000 1.096 107 S CA -0.596 57.799 58.200 0.325 0.000 1.063 107 S CB 0.955 64.374 63.200 0.365 0.000 1.042 107 S HN 0.330 nan 8.310 nan 0.000 0.494 108 Y N 0.668 120.873 120.300 -0.158 0.000 2.468 108 Y HA 0.583 5.133 4.550 -0.000 0.000 0.342 108 Y C 0.225 175.943 175.900 -0.304 0.000 1.021 108 Y CA -0.976 56.928 58.100 -0.327 0.000 1.079 108 Y CB 1.903 40.056 38.460 -0.512 0.000 1.226 108 Y HN 0.725 nan 8.280 nan 0.000 0.460 109 E N 2.042 122.168 120.200 -0.123 0.000 2.265 109 E HA 0.332 4.682 4.350 -0.000 0.000 0.262 109 E C -1.908 174.703 176.600 0.019 0.000 0.889 109 E CA -0.747 55.660 56.400 0.011 0.000 0.789 109 E CB 1.533 31.230 29.700 -0.006 0.000 1.221 109 E HN 0.457 nan 8.360 nan 0.000 0.414 110 Y N 1.121 121.512 120.300 0.152 0.000 2.342 110 Y HA 0.278 4.828 4.550 -0.000 0.000 0.338 110 Y C 0.957 176.944 175.900 0.145 0.000 0.965 110 Y CA -0.641 57.580 58.100 0.201 0.000 1.159 110 Y CB 1.821 40.501 38.460 0.366 0.000 1.157 110 Y HN 0.489 nan 8.280 nan 0.000 0.486 111 T N -2.958 111.721 114.554 0.210 0.000 3.541 111 T HA 0.107 4.457 4.350 -0.000 0.000 0.309 111 T C 0.484 175.199 174.700 0.025 0.000 0.973 111 T CA -0.350 61.824 62.100 0.122 0.000 0.993 111 T CB -0.029 68.884 68.868 0.075 0.000 1.206 111 T HN 0.410 nan 8.240 nan 0.000 0.489 112 D N 1.142 121.516 120.400 -0.043 0.000 2.123 112 D HA -0.021 4.619 4.640 -0.000 0.000 0.196 112 D C 0.727 176.741 176.300 -0.476 0.000 0.992 112 D CA 1.767 55.558 54.000 -0.349 0.000 0.833 112 D CB 0.157 40.578 40.800 -0.631 0.000 0.954 112 D HN 0.591 nan 8.370 nan 0.000 0.455 113 Y N -0.146 120.205 120.300 0.085 0.000 3.057 113 Y HA 0.250 4.800 4.550 -0.000 0.000 0.148 113 Y C 1.040 176.968 175.900 0.046 0.000 0.877 113 Y CA -0.720 57.413 58.100 0.055 0.000 1.833 113 Y CB -0.594 37.892 38.460 0.044 0.000 1.278 113 Y HN -0.329 nan 8.280 nan 0.000 0.357 114 E N 1.019 121.376 120.200 0.263 0.000 2.392 114 E HA 0.096 4.446 4.350 -0.000 0.000 0.256 114 E C -1.216 175.460 176.600 0.128 0.000 1.145 114 E CA -0.006 56.474 56.400 0.134 0.000 0.929 114 E CB 0.219 29.962 29.700 0.073 0.000 0.998 114 E HN 0.179 nan 8.360 nan 0.000 0.442 115 D N 2.131 122.588 120.400 0.095 0.000 2.767 115 D HA 0.124 4.764 4.640 -0.000 0.000 0.241 115 D C -0.807 175.570 176.300 0.127 0.000 1.187 115 D CA -0.385 53.679 54.000 0.107 0.000 0.999 115 D CB -0.341 40.507 40.800 0.080 0.000 1.042 115 D HN 0.136 nan 8.370 nan 0.000 0.510 116 L N 2.051 123.375 121.223 0.167 0.000 2.418 116 L HA 0.306 4.646 4.340 -0.000 0.000 0.274 116 L C -0.189 176.886 176.870 0.342 0.000 1.135 116 L CA -0.114 54.851 54.840 0.209 0.000 0.870 116 L CB 0.116 42.262 42.059 0.145 0.000 1.154 116 L HN 0.149 nan 8.230 nan 0.000 0.462 117 S N 4.981 120.883 115.700 0.336 0.000 2.603 117 S HA 0.793 5.263 4.470 -0.000 0.000 0.274 117 S C -0.784 174.044 174.600 0.380 0.000 1.168 117 S CA -0.794 57.579 58.200 0.289 0.000 0.963 117 S CB 0.728 64.032 63.200 0.173 0.000 1.078 117 S HN 0.623 nan 8.310 nan 0.000 0.477 118 F N -0.457 119.679 119.950 0.310 0.000 2.675 118 F HA 0.895 5.422 4.527 -0.000 0.000 0.324 118 F C -0.716 175.291 175.800 0.344 0.000 1.106 118 F CA -1.109 57.053 58.000 0.270 0.000 0.970 118 F CB 0.095 39.249 39.000 0.257 0.000 1.385 118 F HN 0.359 nan 8.300 nan 0.000 0.489 119 D N -0.385 120.331 120.400 0.526 0.000 2.478 119 D HA 0.567 5.207 4.640 -0.000 0.000 0.263 119 D C -1.104 175.577 176.300 0.634 0.000 1.153 119 D CA -0.441 53.844 54.000 0.475 0.000 1.038 119 D CB 1.653 42.613 40.800 0.266 0.000 1.120 119 D HN 0.556 nan 8.370 nan 0.000 0.564 120 S N 0.020 116.106 115.700 0.643 0.000 2.536 120 S HA 0.344 4.814 4.470 -0.000 0.000 0.246 120 S C -1.832 173.111 174.600 0.571 0.000 1.077 120 S CA -0.565 58.005 58.200 0.618 0.000 1.091 120 S CB -0.437 63.149 63.200 0.644 0.000 1.148 120 S HN 0.241 nan 8.310 nan 0.000 0.447 121 Y N 2.299 122.775 120.300 0.294 0.000 2.496 121 Y HA 0.547 5.097 4.550 -0.000 0.000 0.331 121 Y C 0.566 176.615 175.900 0.247 0.000 1.140 121 Y CA -1.136 57.130 58.100 0.277 0.000 1.166 121 Y CB 1.204 39.767 38.460 0.172 0.000 1.249 121 Y HN 0.612 nan 8.280 nan 0.000 0.479 122 M N 3.062 122.916 119.600 0.423 0.000 2.242 122 M HA 0.374 4.854 4.480 -0.000 0.000 0.344 122 M C -1.014 175.441 176.300 0.258 0.000 1.140 122 M CA -0.041 55.450 55.300 0.319 0.000 1.160 122 M CB 0.331 33.127 32.600 0.327 0.000 1.491 122 M HN 0.577 nan 8.290 nan 0.000 0.459 123 I N 6.600 127.290 120.570 0.199 0.000 2.363 123 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 123 I C -2.031 174.157 176.117 0.118 0.000 1.075 123 I CA -1.930 59.456 61.300 0.142 0.000 1.333 123 I CB 0.354 38.426 38.000 0.121 0.000 1.415 123 I HN 0.488 nan 8.210 nan 0.000 0.502 124 P HA -0.040 nan 4.420 nan 0.000 0.263 124 P C 0.914 178.241 177.300 0.044 0.000 1.175 124 P CA 0.330 63.461 63.100 0.052 0.000 0.761 124 P CB 0.463 32.182 31.700 0.032 0.000 0.794 125 T N 1.129 115.703 114.554 0.032 0.000 2.714 125 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 125 T C 1.658 176.372 174.700 0.024 0.000 1.036 125 T CA 2.299 64.418 62.100 0.032 0.000 1.148 125 T CB -0.543 68.337 68.868 0.021 0.000 0.856 125 T HN 0.529 nan 8.240 nan 0.000 0.462 126 S N 2.192 117.900 115.700 0.015 0.000 2.344 126 S HA -0.129 4.341 4.470 -0.000 0.000 0.217 126 S C 1.614 176.225 174.600 0.019 0.000 1.033 126 S CA 0.935 59.142 58.200 0.012 0.000 1.017 126 S CB -0.520 62.683 63.200 0.006 0.000 0.941 126 S HN 0.640 nan 8.310 nan 0.000 0.430 127 E N 1.518 121.732 120.200 0.023 0.000 2.445 127 E HA 0.089 4.439 4.350 -0.000 0.000 0.204 127 E C -0.550 176.071 176.600 0.035 0.000 1.194 127 E CA -0.016 56.400 56.400 0.026 0.000 0.950 127 E CB -0.647 29.070 29.700 0.028 0.000 0.976 127 E HN 0.487 nan 8.360 nan 0.000 0.519 128 L N 1.540 122.784 121.223 0.036 0.000 2.305 128 L HA 0.206 4.546 4.340 -0.000 0.000 0.281 128 L C 0.321 177.210 176.870 0.032 0.000 1.085 128 L CA -0.368 54.497 54.840 0.041 0.000 0.813 128 L CB 0.870 42.956 42.059 0.044 0.000 1.157 128 L HN -0.132 nan 8.230 nan 0.000 0.436 129 K N 4.099 124.519 120.400 0.033 0.000 2.201 129 K HA 0.331 4.651 4.320 -0.000 0.000 0.278 129 K C -2.335 174.280 176.600 0.024 0.000 1.027 129 K CA -1.778 54.525 56.287 0.025 0.000 0.909 129 K CB 0.545 33.060 32.500 0.025 0.000 1.062 129 K HN 0.240 nan 8.250 nan 0.000 0.465 130 P HA -0.210 nan 4.420 nan 0.000 0.260 130 P C 0.654 177.965 177.300 0.017 0.000 1.147 130 P CA 1.535 64.644 63.100 0.016 0.000 0.758 130 P CB 0.278 31.986 31.700 0.012 0.000 0.744 131 G N 1.974 110.783 108.800 0.016 0.000 2.232 131 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.226 131 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.226 131 G C 0.048 174.959 174.900 0.018 0.000 0.996 131 G CA -0.404 44.704 45.100 0.014 0.000 0.626 131 G HN 0.554 nan 8.290 nan 0.000 0.509 132 E N 0.623 120.840 120.200 0.029 0.000 2.354 132 E HA 0.430 4.780 4.350 -0.000 0.000 0.269 132 E C 0.538 177.156 176.600 0.029 0.000 1.036 132 E CA -0.470 55.956 56.400 0.044 0.000 0.876 132 E CB 0.935 30.671 29.700 0.060 0.000 1.009 132 E HN 0.347 nan 8.360 nan 0.000 0.416 133 L N 3.984 125.217 121.223 0.016 0.000 2.433 133 L HA 0.072 4.412 4.340 -0.000 0.000 0.275 133 L C 1.987 178.870 176.870 0.022 0.000 1.128 133 L CA 0.082 54.904 54.840 -0.030 0.000 0.875 133 L CB 0.021 41.977 42.059 -0.172 0.000 1.171 133 L HN 0.637 nan 8.230 nan 0.000 0.463 134 R N 3.525 124.039 120.500 0.023 0.000 2.189 134 R HA -0.218 4.122 4.340 -0.000 0.000 0.252 134 R C 1.225 177.579 176.300 0.090 0.000 1.134 134 R CA 2.110 58.241 56.100 0.051 0.000 0.954 134 R CB -0.053 30.273 30.300 0.042 0.000 0.890 134 R HN 0.676 nan 8.270 nan 0.000 0.443 135 L N -0.368 120.912 121.223 0.095 0.000 2.966 135 L HA 0.177 4.517 4.340 -0.000 0.000 0.262 135 L C 1.159 178.125 176.870 0.159 0.000 1.165 135 L CA -0.291 54.643 54.840 0.157 0.000 0.978 135 L CB 0.690 42.855 42.059 0.177 0.000 1.337 135 L HN 0.150 nan 8.230 nan 0.000 0.563 136 L N -1.002 120.302 121.223 0.135 0.000 2.554 136 L HA 0.156 4.496 4.340 -0.000 0.000 0.225 136 L C 0.572 177.650 176.870 0.347 0.000 1.104 136 L CA 0.071 55.043 54.840 0.219 0.000 0.866 136 L CB 0.146 42.274 42.059 0.114 0.000 1.047 136 L HN 0.119 nan 8.230 nan 0.000 0.468 137 E N 1.261 121.625 120.200 0.272 0.000 2.316 137 E HA 0.196 4.546 4.350 -0.000 0.000 0.275 137 E C -0.585 176.140 176.600 0.210 0.000 1.029 137 E CA 0.102 56.657 56.400 0.259 0.000 0.871 137 E CB 2.484 32.300 29.700 0.194 0.000 1.022 137 E HN -0.200 nan 8.360 nan 0.000 0.418 138 V N 3.095 123.111 119.914 0.170 0.000 2.715 138 V HA 0.050 4.170 4.120 -0.000 0.000 0.310 138 V C 0.850 177.038 176.094 0.156 0.000 1.054 138 V CA -0.547 61.866 62.300 0.189 0.000 0.928 138 V CB 1.914 33.846 31.823 0.182 0.000 1.007 138 V HN 0.692 nan 8.190 nan 0.000 0.437 139 D N 3.881 124.395 120.400 0.189 0.000 2.117 139 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 139 D C 0.211 176.585 176.300 0.123 0.000 0.987 139 D CA 1.194 55.279 54.000 0.141 0.000 0.829 139 D CB -0.176 40.704 40.800 0.134 0.000 0.961 139 D HN 0.483 nan 8.370 nan 0.000 0.460 140 N N 0.202 119.009 118.700 0.178 0.000 2.483 140 N HA 0.286 5.026 4.740 -0.000 0.000 0.267 140 N C -0.839 174.756 175.510 0.143 0.000 0.998 140 N CA -0.545 52.602 53.050 0.162 0.000 0.918 140 N CB 1.558 40.208 38.487 0.271 0.000 1.215 140 N HN 0.047 nan 8.380 nan 0.000 0.500 141 R N 0.200 120.716 120.500 0.026 0.000 2.539 141 R HA 0.282 4.622 4.340 -0.000 0.000 0.275 141 R C 0.050 176.311 176.300 -0.065 0.000 1.077 141 R CA -0.702 55.353 56.100 -0.075 0.000 1.097 141 R CB 0.886 31.089 30.300 -0.161 0.000 1.018 141 R HN 0.325 nan 8.270 nan 0.000 0.483 142 V N 3.068 122.887 119.914 -0.159 0.000 2.405 142 V HA 0.186 4.306 4.120 -0.000 0.000 0.264 142 V C -0.051 175.945 176.094 -0.163 0.000 1.048 142 V CA -0.420 61.818 62.300 -0.103 0.000 0.966 142 V CB 1.078 32.712 31.823 -0.315 0.000 1.015 142 V HN 0.400 nan 8.190 nan 0.000 0.477 143 V N 7.872 127.553 119.914 -0.388 0.000 2.498 143 V HA 0.530 4.650 4.120 -0.000 0.000 0.279 143 V C 0.265 176.167 176.094 -0.319 0.000 1.048 143 V CA -0.202 61.720 62.300 -0.631 0.000 0.967 143 V CB 1.151 32.055 31.823 -1.531 0.000 0.988 143 V HN 0.873 nan 8.190 nan 0.000 0.473 144 L N 6.139 127.190 121.223 -0.285 0.000 2.424 144 L HA 0.528 4.868 4.340 -0.000 0.000 0.258 144 L C -2.663 173.998 176.870 -0.347 0.000 0.995 144 L CA -1.846 52.755 54.840 -0.398 0.000 0.821 144 L CB 3.238 45.185 42.059 -0.185 0.000 1.383 144 L HN 0.381 nan 8.230 nan 0.000 0.410 145 P HA 0.128 nan 4.420 nan 0.000 0.279 145 P C -0.594 176.667 177.300 -0.065 0.000 1.318 145 P CA -0.426 62.577 63.100 -0.162 0.000 0.819 145 P CB 0.612 32.228 31.700 -0.139 0.000 0.927 146 M N 0.874 120.467 119.600 -0.012 0.000 2.245 146 M HA 0.083 4.563 4.480 -0.000 0.000 0.312 146 M C 0.522 176.836 176.300 0.023 0.000 1.070 146 M CA 0.643 55.952 55.300 0.015 0.000 1.162 146 M CB -0.477 32.142 32.600 0.032 0.000 1.448 146 M HN 0.332 nan 8.290 nan 0.000 0.446 147 E N -1.033 119.182 120.200 0.024 0.000 2.722 147 E HA -0.213 4.137 4.350 -0.000 0.000 0.265 147 E C -0.936 175.676 176.600 0.020 0.000 1.081 147 E CA 0.766 57.180 56.400 0.023 0.000 0.781 147 E CB -1.428 28.290 29.700 0.031 0.000 1.372 147 E HN 0.748 nan 8.360 nan 0.000 0.423 148 M N 0.019 119.625 119.600 0.011 0.000 2.530 148 M HA 0.204 4.684 4.480 -0.000 0.000 0.307 148 M C -0.279 176.023 176.300 0.003 0.000 1.161 148 M CA -0.449 54.858 55.300 0.011 0.000 0.903 148 M CB 2.101 34.705 32.600 0.007 0.000 1.711 148 M HN -0.181 nan 8.290 nan 0.000 0.451 149 T N 4.608 119.167 114.554 0.009 0.000 2.738 149 T HA 0.427 4.777 4.350 -0.000 0.000 0.294 149 T C -0.128 174.572 174.700 0.000 0.000 0.914 149 T CA 0.039 62.142 62.100 0.004 0.000 1.052 149 T CB -0.642 68.230 68.868 0.007 0.000 0.897 149 T HN 0.356 nan 8.240 nan 0.000 0.522 150 I N 3.118 123.683 120.570 -0.010 0.000 2.437 150 I HA 0.471 4.641 4.170 -0.000 0.000 0.298 150 I C 0.579 176.679 176.117 -0.029 0.000 0.984 150 I CA -1.055 60.233 61.300 -0.020 0.000 1.214 150 I CB 1.607 39.587 38.000 -0.033 0.000 1.365 150 I HN 0.341 nan 8.210 nan 0.000 0.469 151 R N 6.841 127.316 120.500 -0.041 0.000 2.295 151 R HA 0.512 4.852 4.340 -0.000 0.000 0.324 151 R C -1.221 175.015 176.300 -0.107 0.000 0.968 151 R CA -0.625 55.439 56.100 -0.060 0.000 0.837 151 R CB 1.028 31.298 30.300 -0.050 0.000 1.133 151 R HN 0.554 nan 8.270 nan 0.000 0.450 152 M N 5.864 125.379 119.600 -0.141 0.000 2.300 152 M HA 0.365 4.845 4.480 -0.000 0.000 0.348 152 M C -0.793 175.368 176.300 -0.232 0.000 1.151 152 M CA -0.744 54.405 55.300 -0.252 0.000 1.046 152 M CB 1.670 34.050 32.600 -0.367 0.000 1.647 152 M HN 0.552 nan 8.290 nan 0.000 0.451 153 L N 3.650 124.714 121.223 -0.265 0.000 2.345 153 L HA 0.494 4.834 4.340 -0.000 0.000 0.274 153 L C -0.564 176.150 176.870 -0.259 0.000 0.999 153 L CA -0.794 53.923 54.840 -0.206 0.000 0.849 153 L CB 1.539 43.507 42.059 -0.151 0.000 1.220 153 L HN 0.350 nan 8.230 nan 0.000 0.422 154 V N 1.908 121.687 119.914 -0.226 0.000 2.607 154 V HA 0.665 4.785 4.120 -0.000 0.000 0.289 154 V C 0.286 176.313 176.094 -0.111 0.000 1.053 154 V CA -0.045 62.132 62.300 -0.204 0.000 0.996 154 V CB 1.570 33.325 31.823 -0.113 0.000 0.995 154 V HN 0.842 nan 8.190 nan 0.000 0.476 155 S N 1.924 117.566 115.700 -0.097 0.000 2.683 155 S HA 0.720 5.190 4.470 -0.000 0.000 0.269 155 S C -1.005 173.516 174.600 -0.131 0.000 1.165 155 S CA 0.078 58.221 58.200 -0.094 0.000 0.840 155 S CB 1.886 65.016 63.200 -0.116 0.000 1.169 155 S HN 1.112 nan 8.310 nan 0.000 0.490 156 S N -0.405 115.194 115.700 -0.167 0.000 2.607 156 S HA 0.596 5.066 4.470 -0.000 0.000 0.273 156 S C -0.828 173.604 174.600 -0.280 0.000 1.148 156 S CA -0.365 57.679 58.200 -0.261 0.000 0.833 156 S CB 1.824 64.942 63.200 -0.136 0.000 1.130 156 S HN 0.709 nan 8.310 nan 0.000 0.470 157 E N 0.230 120.189 120.200 -0.403 0.000 2.526 157 E HA 0.170 4.520 4.350 -0.000 0.000 0.208 157 E C -0.515 175.967 176.600 -0.197 0.000 0.997 157 E CA 0.199 56.427 56.400 -0.287 0.000 0.961 157 E CB 0.440 29.951 29.700 -0.315 0.000 1.030 157 E HN 0.727 nan 8.360 nan 0.000 0.483 158 D N -1.299 118.984 120.400 -0.194 0.000 2.805 158 D HA 0.008 4.648 4.640 -0.000 0.000 0.119 158 D C 0.640 176.870 176.300 -0.117 0.000 1.340 158 D CA -0.108 53.808 54.000 -0.139 0.000 1.526 158 D CB -0.279 40.428 40.800 -0.156 0.000 1.924 158 D HN -0.078 nan 8.370 nan 0.000 0.210 159 V N -0.453 119.385 119.914 -0.127 0.000 3.489 159 V HA 0.453 4.573 4.120 -0.000 0.000 0.297 159 V C 0.636 176.610 176.094 -0.200 0.000 1.071 159 V CA -1.047 61.162 62.300 -0.153 0.000 1.074 159 V CB -0.018 31.705 31.823 -0.166 0.000 1.188 159 V HN 0.363 nan 8.190 nan 0.000 0.458 160 L N 1.542 122.635 121.223 -0.217 0.000 2.436 160 L HA 0.474 4.814 4.340 -0.000 0.000 0.265 160 L C 0.306 176.945 176.870 -0.385 0.000 1.168 160 L CA 0.043 54.770 54.840 -0.188 0.000 0.815 160 L CB 0.206 42.194 42.059 -0.117 0.000 1.109 160 L HN 0.774 nan 8.230 nan 0.000 0.462 161 H N 0.277 119.332 119.070 -0.026 0.000 2.942 161 H HA 0.432 4.988 4.556 -0.000 0.000 0.316 161 H C -1.279 174.156 175.328 0.179 0.000 1.323 161 H CA -0.643 55.422 56.048 0.028 0.000 1.144 161 H CB 2.331 31.959 29.762 -0.223 0.000 1.866 161 H HN 0.421 nan 8.280 nan 0.000 0.545 162 S N 0.535 116.537 115.700 0.503 0.000 2.668 162 S HA 0.166 4.636 4.470 -0.000 0.000 0.277 162 S C -1.797 173.145 174.600 0.569 0.000 1.170 162 S CA -0.636 57.827 58.200 0.438 0.000 0.994 162 S CB 0.484 63.831 63.200 0.244 0.000 1.051 162 S HN 0.478 nan 8.310 nan 0.000 0.484 163 W N 5.853 127.307 121.300 0.257 0.000 2.387 163 W HA 0.643 5.303 4.660 -0.000 0.000 0.310 163 W C -0.227 176.226 176.519 -0.110 0.000 1.181 163 W CA -0.019 57.231 57.345 -0.157 0.000 1.333 163 W CB 0.448 29.724 29.460 -0.306 0.000 1.286 163 W HN 0.796 nan 8.180 nan 0.000 0.455 164 A N 4.640 127.204 122.820 -0.428 0.000 2.393 164 A HA 0.778 5.098 4.320 -0.000 0.000 0.306 164 A C -1.718 175.537 177.584 -0.548 0.000 1.050 164 A CA -0.730 51.093 52.037 -0.356 0.000 0.724 164 A CB 1.759 20.678 19.000 -0.134 0.000 1.248 164 A HN 0.406 nan 8.150 nan 0.000 0.424 165 V N 4.168 123.816 119.914 -0.443 0.000 2.558 165 V HA 0.216 4.336 4.120 -0.000 0.000 0.261 165 V C -2.036 173.945 176.094 -0.187 0.000 0.958 165 V CA -0.864 61.221 62.300 -0.358 0.000 0.852 165 V CB 1.030 32.575 31.823 -0.462 0.000 1.067 165 V HN 0.733 nan 8.190 nan 0.000 0.468 166 P HA -0.218 nan 4.420 nan 0.000 0.219 166 P C 1.805 179.043 177.300 -0.103 0.000 1.161 166 P CA 2.042 65.090 63.100 -0.087 0.000 0.909 166 P CB 0.186 31.864 31.700 -0.036 0.000 0.793 167 S N -0.909 114.735 115.700 -0.093 0.000 2.420 167 S HA -0.134 4.336 4.470 -0.000 0.000 0.237 167 S C 1.637 176.112 174.600 -0.208 0.000 1.023 167 S CA 1.164 59.277 58.200 -0.144 0.000 0.991 167 S CB -0.935 62.156 63.200 -0.181 0.000 0.792 167 S HN 0.188 nan 8.310 nan 0.000 0.488 168 L N 0.059 121.174 121.223 -0.181 0.000 2.616 168 L HA 0.328 4.668 4.340 -0.000 0.000 0.229 168 L C 1.374 178.167 176.870 -0.130 0.000 1.110 168 L CA 0.224 54.968 54.840 -0.160 0.000 0.884 168 L CB -0.508 41.482 42.059 -0.115 0.000 1.115 168 L HN 0.429 nan 8.230 nan 0.000 0.481 169 G N 1.989 110.706 108.800 -0.139 0.000 2.248 169 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.263 169 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.263 169 G C -0.282 174.564 174.900 -0.090 0.000 1.082 169 G CA 0.269 45.285 45.100 -0.139 0.000 0.863 169 G HN 0.323 nan 8.290 nan 0.000 0.495 170 L N -2.315 118.864 121.223 -0.074 0.000 2.401 170 L HA 1.037 5.377 4.340 -0.000 0.000 0.266 170 L C -0.377 176.478 176.870 -0.026 0.000 0.991 170 L CA -1.439 53.389 54.840 -0.021 0.000 0.818 170 L CB 2.462 44.555 42.059 0.056 0.000 1.321 170 L HN 0.195 nan 8.230 nan 0.000 0.413 171 K N 0.715 121.135 120.400 0.033 0.000 2.587 171 K HA 0.690 5.010 4.320 -0.000 0.000 0.256 171 K C -1.715 174.944 176.600 0.098 0.000 0.974 171 K CA -0.183 56.137 56.287 0.056 0.000 0.855 171 K CB 2.218 34.731 32.500 0.022 0.000 1.292 171 K HN 0.762 nan 8.250 nan 0.000 0.444 172 T N 3.269 117.921 114.554 0.164 0.000 3.170 172 T HA 0.199 4.549 4.350 -0.000 0.000 0.315 172 T C -1.425 173.377 174.700 0.170 0.000 0.967 172 T CA -0.749 61.433 62.100 0.137 0.000 1.024 172 T CB 0.957 69.896 68.868 0.119 0.000 1.018 172 T HN 0.576 nan 8.240 nan 0.000 0.449 173 D N 2.740 123.215 120.400 0.124 0.000 2.525 173 D HA 0.343 4.983 4.640 -0.000 0.000 0.235 173 D C 0.247 176.625 176.300 0.129 0.000 1.137 173 D CA 0.422 54.501 54.000 0.132 0.000 0.868 173 D CB 0.492 41.334 40.800 0.070 0.000 1.180 173 D HN 0.677 nan 8.370 nan 0.000 0.465 174 A N 3.312 126.237 122.820 0.175 0.000 2.294 174 A HA 0.487 4.807 4.320 -0.000 0.000 0.316 174 A C -0.208 177.399 177.584 0.038 0.000 1.359 174 A CA -0.539 51.574 52.037 0.126 0.000 0.956 174 A CB -0.180 18.949 19.000 0.215 0.000 1.155 174 A HN 0.522 nan 8.150 nan 0.000 0.544 175 I N 4.813 125.381 120.570 -0.003 0.000 2.406 175 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 175 I C -2.128 173.958 176.117 -0.053 0.000 0.999 175 I CA -2.423 58.859 61.300 -0.030 0.000 1.124 175 I CB 2.289 40.273 38.000 -0.026 0.000 1.289 175 I HN 0.426 nan 8.210 nan 0.000 0.441 176 P HA 0.017 nan 4.420 nan 0.000 0.264 176 P C 0.841 178.104 177.300 -0.061 0.000 1.193 176 P CA 0.700 63.753 63.100 -0.077 0.000 0.763 176 P CB 0.794 32.446 31.700 -0.080 0.000 0.810 177 G N 2.058 110.821 108.800 -0.061 0.000 2.179 177 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 177 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 177 G C 0.272 175.146 174.900 -0.045 0.000 0.977 177 G CA -0.038 45.033 45.100 -0.049 0.000 0.641 177 G HN 0.753 nan 8.290 nan 0.000 0.533 178 R N -0.330 120.141 120.500 -0.049 0.000 2.670 178 R HA 0.713 5.053 4.340 -0.000 0.000 0.289 178 R C -0.878 175.391 176.300 -0.051 0.000 0.965 178 R CA -0.943 55.131 56.100 -0.043 0.000 0.899 178 R CB 0.885 31.163 30.300 -0.036 0.000 1.173 178 R HN 0.134 nan 8.270 nan 0.000 0.456 179 L N 4.487 125.680 121.223 -0.050 0.000 2.313 179 L HA 0.375 4.715 4.340 -0.000 0.000 0.273 179 L C -0.744 176.093 176.870 -0.055 0.000 1.028 179 L CA -0.738 54.066 54.840 -0.060 0.000 0.871 179 L CB 1.274 43.297 42.059 -0.060 0.000 1.242 179 L HN 0.527 nan 8.230 nan 0.000 0.434 180 N N 2.902 121.569 118.700 -0.056 0.000 2.498 180 N HA 0.238 4.978 4.740 -0.000 0.000 0.287 180 N C -0.529 174.943 175.510 -0.063 0.000 1.097 180 N CA -0.280 52.743 53.050 -0.046 0.000 0.973 180 N CB 2.082 40.554 38.487 -0.025 0.000 1.153 180 N HN 0.516 nan 8.380 nan 0.000 0.472 181 Q N 0.243 120.011 119.800 -0.053 0.000 2.226 181 Q HA 0.555 4.895 4.340 -0.000 0.000 0.256 181 Q C -1.003 174.968 176.000 -0.048 0.000 0.962 181 Q CA -0.469 55.297 55.803 -0.061 0.000 0.887 181 Q CB 1.177 29.886 28.738 -0.049 0.000 1.282 181 Q HN 0.534 nan 8.270 nan 0.000 0.449 182 T N 1.338 115.859 114.554 -0.054 0.000 3.097 182 T HA 0.336 4.686 4.350 -0.000 0.000 0.332 182 T C -1.443 173.240 174.700 -0.028 0.000 1.269 182 T CA -0.512 61.573 62.100 -0.026 0.000 1.076 182 T CB 1.566 70.441 68.868 0.012 0.000 1.209 182 T HN 0.563 nan 8.240 nan 0.000 0.474 183 T N 4.978 119.523 114.554 -0.015 0.000 2.733 183 T HA 0.511 4.861 4.350 -0.000 0.000 0.294 183 T C -0.093 174.609 174.700 0.003 0.000 0.956 183 T CA -0.404 61.688 62.100 -0.013 0.000 0.987 183 T CB 0.339 69.199 68.868 -0.014 0.000 0.920 183 T HN 0.582 nan 8.240 nan 0.000 0.470 184 L N 4.445 125.674 121.223 0.010 0.000 2.343 184 L HA 0.798 5.138 4.340 -0.000 0.000 0.275 184 L C -0.617 176.257 176.870 0.007 0.000 1.056 184 L CA -0.732 54.126 54.840 0.030 0.000 0.804 184 L CB 1.259 43.361 42.059 0.072 0.000 1.203 184 L HN 0.511 nan 8.230 nan 0.000 0.440 185 M N 4.951 124.551 119.600 0.000 0.000 2.488 185 M HA 0.141 4.622 4.480 -0.000 0.000 0.174 185 M C -1.253 175.038 176.300 -0.015 0.000 0.963 185 M CA -0.007 55.289 55.300 -0.007 0.000 0.900 185 M CB 0.975 33.569 32.600 -0.010 0.000 2.927 185 M HN 0.734 nan 8.290 nan 0.000 0.394 186 S N 1.666 117.364 115.700 -0.003 0.000 2.655 186 S HA 0.738 5.208 4.470 -0.000 0.000 0.265 186 S C 0.763 175.364 174.600 0.001 0.000 1.240 186 S CA 0.490 58.685 58.200 -0.009 0.000 0.986 186 S CB 0.876 64.110 63.200 0.056 0.000 0.985 186 S HN 0.767 nan 8.310 nan 0.000 0.562 187 S N 0.774 116.474 115.700 -0.001 0.000 3.082 187 S HA 0.459 4.929 4.470 -0.000 0.000 0.253 187 S C -0.133 174.485 174.600 0.031 0.000 0.961 187 S CA -0.690 57.517 58.200 0.011 0.000 1.129 187 S CB 0.032 63.229 63.200 -0.005 0.000 1.083 187 S HN 0.674 nan 8.310 nan 0.000 0.605 188 R N 1.944 122.484 120.500 0.067 0.000 2.536 188 R HA 0.483 4.823 4.340 -0.000 0.000 0.269 188 R C -3.317 173.095 176.300 0.187 0.000 1.113 188 R CA -1.142 55.024 56.100 0.111 0.000 0.948 188 R CB 2.276 32.642 30.300 0.110 0.000 1.237 188 R HN 0.094 nan 8.270 nan 0.000 0.441 189 P HA 0.480 nan 4.420 nan 0.000 0.282 189 P C -0.534 176.738 177.300 -0.045 0.000 1.249 189 P CA 0.007 63.123 63.100 0.026 0.000 0.806 189 P CB 1.989 33.674 31.700 -0.024 0.000 0.984 190 G N 1.197 109.848 108.800 -0.247 0.000 2.404 190 G HA2 0.298 4.258 3.960 -0.000 0.000 0.253 190 G HA3 0.298 4.258 3.960 -0.000 0.000 0.253 190 G C -2.071 172.421 174.900 -0.681 0.000 1.253 190 G CA -0.722 44.120 45.100 -0.430 0.000 0.917 190 G HN 0.456 nan 8.290 nan 0.000 0.480 191 L N 0.641 121.403 121.223 -0.768 0.000 2.372 191 L HA 0.538 4.878 4.340 -0.000 0.000 0.274 191 L C -1.484 175.023 176.870 -0.604 0.000 0.988 191 L CA -0.749 53.727 54.840 -0.606 0.000 0.833 191 L CB 1.791 43.698 42.059 -0.253 0.000 1.236 191 L HN 0.459 nan 8.230 nan 0.000 0.410 192 Y N 2.405 122.643 120.300 -0.102 0.000 2.356 192 Y HA 0.468 5.018 4.550 -0.000 0.000 0.334 192 Y C -0.232 175.607 175.900 -0.101 0.000 0.958 192 Y CA -1.202 56.889 58.100 -0.015 0.000 1.196 192 Y CB 0.738 39.171 38.460 -0.045 0.000 1.137 192 Y HN 0.307 nan 8.280 nan 0.000 0.485 193 Y N 1.136 121.467 120.300 0.052 0.000 2.354 193 Y HA 0.743 5.293 4.550 -0.000 0.000 0.322 193 Y C 0.908 176.755 175.900 -0.089 0.000 1.253 193 Y CA -0.879 57.203 58.100 -0.029 0.000 1.272 193 Y CB 1.503 39.956 38.460 -0.012 0.000 1.255 193 Y HN 0.673 nan 8.280 nan 0.000 0.500 194 G N 0.358 109.161 108.800 0.005 0.000 2.660 194 G HA2 0.650 4.610 3.960 -0.000 0.000 0.290 194 G HA3 0.650 4.610 3.960 -0.000 0.000 0.290 194 G C -1.925 172.908 174.900 -0.113 0.000 1.432 194 G CA -1.035 43.984 45.100 -0.136 0.000 0.807 194 G HN 0.477 nan 8.290 nan 0.000 0.485 195 Q N -1.161 118.569 119.800 -0.117 0.000 2.456 195 Q HA 0.422 4.762 4.340 -0.000 0.000 0.283 195 Q C -0.827 175.190 176.000 0.027 0.000 1.084 195 Q CA -0.829 54.953 55.803 -0.036 0.000 0.801 195 Q CB 2.893 31.607 28.738 -0.039 0.000 1.434 195 Q HN 0.685 nan 8.270 nan 0.000 0.419 196 C N 1.739 121.145 119.300 0.177 0.000 2.667 196 C HA 0.137 4.597 4.460 -0.000 0.000 0.385 196 C C 0.407 175.534 174.990 0.229 0.000 1.299 196 C CA -0.043 59.198 59.018 0.371 0.000 1.554 196 C CB -1.599 26.442 27.740 0.501 0.000 2.275 196 C HN 0.662 nan 8.230 nan 0.000 0.588 197 S N 4.379 120.219 115.700 0.233 0.000 3.697 197 S HA 0.262 4.732 4.470 -0.000 0.000 0.207 197 S C -0.244 174.490 174.600 0.223 0.000 1.459 197 S CA 0.247 58.562 58.200 0.191 0.000 1.122 197 S CB -0.685 62.577 63.200 0.103 0.000 1.311 197 S HN 0.879 nan 8.310 nan 0.000 0.487 198 E N 1.347 121.744 120.200 0.330 0.000 2.883 198 E HA 0.161 4.511 4.350 -0.000 0.000 0.355 198 E C -0.731 175.852 176.600 -0.029 0.000 0.939 198 E CA -0.287 56.194 56.400 0.135 0.000 0.783 198 E CB 0.444 30.191 29.700 0.080 0.000 1.361 198 E HN 0.362 nan 8.360 nan 0.000 0.413 199 I N 4.237 124.528 120.570 -0.466 0.000 2.906 199 I HA -0.081 4.089 4.170 -0.000 0.000 0.302 199 I C 0.547 176.423 176.117 -0.401 0.000 1.220 199 I CA 1.078 61.814 61.300 -0.940 0.000 1.441 199 I CB 0.177 37.853 38.000 -0.540 0.000 1.336 199 I HN 0.853 nan 8.210 nan 0.000 0.565 200 C N 4.420 123.590 119.300 -0.216 0.000 3.823 200 C HA 0.740 5.200 4.460 -0.000 0.000 0.312 200 C C 0.212 175.383 174.990 0.301 0.000 2.628 200 C CA 0.037 59.047 59.018 -0.014 0.000 1.581 200 C CB -1.032 26.618 27.740 -0.149 0.000 3.295 200 C HN 1.316 nan 8.230 nan 0.000 0.382 201 G N 0.998 109.921 108.800 0.205 0.000 2.354 201 G HA2 0.224 4.184 3.960 -0.000 0.000 0.582 201 G HA3 0.224 4.184 3.960 -0.000 0.000 0.582 201 G C 0.371 175.151 174.900 -0.200 0.000 1.316 201 G CA -0.012 45.239 45.100 0.253 0.000 0.995 201 G HN 0.491 nan 8.290 nan 0.000 0.573 202 S N -0.251 115.159 115.700 -0.483 0.000 2.389 202 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 202 S C 1.464 175.712 174.600 -0.588 0.000 1.052 202 S CA 2.230 60.111 58.200 -0.532 0.000 1.053 202 S CB -0.262 62.630 63.200 -0.513 0.000 0.886 202 S HN 0.612 nan 8.310 nan 0.000 0.456 203 N N -0.040 117.894 118.700 -1.277 0.000 2.453 203 N HA 0.195 4.935 4.740 -0.000 0.000 0.270 203 N C 0.729 176.029 175.510 -0.351 0.000 1.195 203 N CA -0.092 52.620 53.050 -0.564 0.000 0.902 203 N CB 0.332 38.617 38.487 -0.336 0.000 1.186 203 N HN 0.355 nan 8.380 nan 0.000 0.510 204 H N 0.179 119.052 119.070 -0.328 0.000 2.426 204 H HA -0.052 4.504 4.556 -0.000 0.000 0.298 204 H C 1.140 176.382 175.328 -0.143 0.000 1.107 204 H CA 1.843 57.840 56.048 -0.085 0.000 1.298 204 H CB 0.235 29.956 29.762 -0.069 0.000 1.377 204 H HN 0.105 nan 8.280 nan 0.000 0.519 205 S N -0.750 114.574 115.700 -0.628 0.000 2.528 205 S HA 0.057 4.527 4.470 -0.000 0.000 0.219 205 S C 0.075 174.050 174.600 -1.041 0.000 0.985 205 S CA 0.074 57.686 58.200 -0.979 0.000 0.914 205 S CB 0.096 62.529 63.200 -1.278 0.000 0.776 205 S HN 0.345 nan 8.310 nan 0.000 0.526 206 F N 2.326 122.266 119.950 -0.018 0.000 2.848 206 F HA 0.474 5.001 4.527 -0.000 0.000 0.321 206 F C 0.398 176.302 175.800 0.173 0.000 1.281 206 F CA -0.726 57.317 58.000 0.071 0.000 1.209 206 F CB -0.362 38.670 39.000 0.055 0.000 1.152 206 F HN 0.089 nan 8.300 nan 0.000 0.521 207 M N 0.310 120.073 119.600 0.273 0.000 3.269 207 M HA 0.426 4.906 4.480 -0.000 0.000 0.340 207 M C -3.188 173.402 176.300 0.484 0.000 1.662 207 M CA -1.534 53.998 55.300 0.387 0.000 0.547 207 M CB 0.770 33.565 32.600 0.324 0.000 1.449 207 M HN -0.228 nan 8.290 nan 0.000 0.459 208 P HA 0.308 nan 4.420 nan 0.000 0.272 208 P C -0.661 176.716 177.300 0.129 0.000 1.248 208 P CA 0.161 63.385 63.100 0.206 0.000 0.799 208 P CB 1.340 33.158 31.700 0.197 0.000 0.997 209 I N -0.634 119.903 120.570 -0.055 0.000 2.569 209 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 209 I C -0.664 175.342 176.117 -0.185 0.000 1.088 209 I CA -0.979 60.202 61.300 -0.198 0.000 1.047 209 I CB 2.402 40.039 38.000 -0.604 0.000 1.237 209 I HN -0.020 nan 8.210 nan 0.000 0.421 210 V N 6.743 126.542 119.914 -0.191 0.000 2.577 210 V HA 0.433 4.553 4.120 -0.000 0.000 0.303 210 V C -0.686 175.240 176.094 -0.279 0.000 1.042 210 V CA -0.552 61.531 62.300 -0.362 0.000 0.872 210 V CB 2.083 33.610 31.823 -0.492 0.000 0.998 210 V HN 0.372 nan 8.190 nan 0.000 0.423 211 L N 3.932 124.993 121.223 -0.268 0.000 2.265 211 L HA 0.509 4.849 4.340 -0.000 0.000 0.289 211 L C 0.189 176.901 176.870 -0.265 0.000 1.033 211 L CA 0.165 54.902 54.840 -0.172 0.000 0.814 211 L CB 1.381 43.428 42.059 -0.020 0.000 1.203 211 L HN 0.733 nan 8.230 nan 0.000 0.423 212 E N 3.919 123.965 120.200 -0.256 0.000 2.081 212 E HA 0.452 4.802 4.350 -0.000 0.000 0.276 212 E C -1.425 175.036 176.600 -0.232 0.000 0.950 212 E CA -0.666 55.566 56.400 -0.281 0.000 0.776 212 E CB 0.746 30.279 29.700 -0.279 0.000 1.094 212 E HN 0.414 nan 8.360 nan 0.000 0.402 213 L N 5.920 127.018 121.223 -0.209 0.000 2.276 213 L HA 0.348 4.688 4.340 -0.000 0.000 0.286 213 L C -0.382 176.426 176.870 -0.103 0.000 1.024 213 L CA -0.582 54.185 54.840 -0.120 0.000 0.826 213 L CB 1.367 43.413 42.059 -0.022 0.000 1.211 213 L HN 0.387 nan 8.230 nan 0.000 0.422 214 V N 1.583 121.455 119.914 -0.071 0.000 3.113 214 V HA 0.795 4.915 4.120 -0.000 0.000 0.316 214 V C -2.653 173.475 176.094 0.056 0.000 1.125 214 V CA -2.797 59.476 62.300 -0.045 0.000 1.026 214 V CB 1.729 33.529 31.823 -0.039 0.000 1.080 214 V HN 0.392 nan 8.190 nan 0.000 0.444 215 P HA 0.203 nan 4.420 nan 0.000 0.272 215 P C 1.169 178.637 177.300 0.280 0.000 1.230 215 P CA -0.193 63.019 63.100 0.186 0.000 0.788 215 P CB 0.580 32.420 31.700 0.233 0.000 0.949 216 L N 1.806 123.168 121.223 0.231 0.000 1.997 216 L HA -0.342 3.998 4.340 -0.000 0.000 0.227 216 L C 2.399 179.445 176.870 0.294 0.000 1.087 216 L CA 2.186 57.197 54.840 0.285 0.000 0.797 216 L CB -0.513 41.667 42.059 0.201 0.000 0.902 216 L HN 0.523 nan 8.230 nan 0.000 0.441 217 K N -0.745 119.761 120.400 0.176 0.000 2.071 217 K HA -0.301 4.019 4.320 -0.000 0.000 0.217 217 K C 1.981 178.574 176.600 -0.011 0.000 1.054 217 K CA 2.650 58.950 56.287 0.022 0.000 0.937 217 K CB -0.604 31.834 32.500 -0.104 0.000 0.719 217 K HN 0.360 nan 8.250 nan 0.000 0.454 218 Y N -0.426 119.942 120.300 0.113 0.000 2.421 218 Y HA -0.138 4.412 4.550 -0.000 0.000 0.292 218 Y C 2.091 178.115 175.900 0.206 0.000 1.136 218 Y CA 1.078 59.251 58.100 0.122 0.000 1.255 218 Y CB -0.337 38.181 38.460 0.098 0.000 0.991 218 Y HN 0.215 nan 8.280 nan 0.000 0.552 219 F N 1.390 121.490 119.950 0.251 0.000 2.098 219 F HA -0.129 4.398 4.527 -0.000 0.000 0.294 219 F C 1.980 177.951 175.800 0.284 0.000 1.107 219 F CA 1.516 59.667 58.000 0.251 0.000 1.234 219 F CB -0.648 38.456 39.000 0.174 0.000 1.002 219 F HN 0.032 nan 8.300 nan 0.000 0.472 220 E N 0.765 120.837 120.200 -0.214 0.000 2.070 220 E HA -0.269 4.081 4.350 -0.000 0.000 0.197 220 E C 2.120 178.575 176.600 -0.242 0.000 1.004 220 E CA 1.911 58.115 56.400 -0.326 0.000 0.805 220 E CB -0.414 29.194 29.700 -0.154 0.000 0.744 220 E HN 0.511 nan 8.360 nan 0.000 0.451 221 K N 0.261 120.588 120.400 -0.121 0.000 2.057 221 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 221 K C 1.950 178.482 176.600 -0.114 0.000 1.049 221 K CA 1.406 57.627 56.287 -0.111 0.000 0.931 221 K CB -0.372 32.082 32.500 -0.077 0.000 0.714 221 K HN 0.230 nan 8.250 nan 0.000 0.440 222 W N 2.189 123.403 121.300 -0.144 0.000 2.318 222 W HA -0.259 4.401 4.660 0.000 0.000 0.313 222 W C 2.464 178.857 176.519 -0.210 0.000 1.221 222 W CA 1.996 59.264 57.345 -0.128 0.000 1.266 222 W CB -0.580 28.855 29.460 -0.042 0.000 1.150 222 W HN -0.022 nan 8.180 nan 0.000 0.496 223 S N 0.265 115.577 115.700 -0.646 0.000 2.353 223 S HA -0.230 4.240 4.470 -0.000 0.000 0.222 223 S C 2.103 176.305 174.600 -0.663 0.000 1.035 223 S CA 2.390 60.029 58.200 -0.935 0.000 1.025 223 S CB -1.105 61.710 63.200 -0.642 0.000 0.902 223 S HN 0.429 nan 8.310 nan 0.000 0.440 224 A N 1.304 123.865 122.820 -0.431 0.000 1.883 224 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 224 A C 2.422 179.821 177.584 -0.308 0.000 1.186 224 A CA 2.552 54.409 52.037 -0.301 0.000 0.624 224 A CB -1.382 17.486 19.000 -0.220 0.000 0.822 224 A HN 0.859 nan 8.150 nan 0.000 0.444 225 S N -1.668 113.833 115.700 -0.333 0.000 2.469 225 S HA -0.117 4.353 4.470 -0.000 0.000 0.238 225 S C 1.582 175.959 174.600 -0.372 0.000 0.998 225 S CA 1.721 59.747 58.200 -0.290 0.000 0.957 225 S CB -0.344 62.715 63.200 -0.234 0.000 0.764 225 S HN 0.341 nan 8.310 nan 0.000 0.514 226 M N 0.424 119.676 119.600 -0.581 0.000 2.561 226 M HA 0.494 4.974 4.480 -0.000 0.000 0.238 226 M C -0.308 175.787 176.300 -0.342 0.000 1.131 226 M CA -0.251 54.685 55.300 -0.608 0.000 1.046 226 M CB -0.878 31.036 32.600 -1.143 0.000 1.532 226 M HN 0.403 nan 8.290 nan 0.000 0.497 227 L N 0.000 121.058 121.223 -0.276 0.000 2.949 227 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 227 L CA 0.000 54.745 54.840 -0.158 0.000 0.813 227 L CB 0.000 42.006 42.059 -0.089 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502