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 2b5t_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDA GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.147 176.117 0.050 0.000 1.063 16 I CA 0.000 61.329 61.300 0.048 0.000 1.566 16 I CB 0.000 38.012 38.000 0.020 0.000 1.214 17 V N 5.496 125.446 119.914 0.060 0.000 2.435 17 V HA 0.509 4.627 4.120 -0.004 0.000 0.290 17 V C 0.696 176.827 176.094 0.062 0.000 1.030 17 V CA -0.379 61.955 62.300 0.056 0.000 0.881 17 V CB 1.458 33.315 31.823 0.057 0.000 0.983 17 V HN 0.865 nan 8.190 nan 0.000 0.445 18 E N 1.432 121.662 120.200 0.050 0.000 2.868 18 E HA -0.174 4.174 4.350 -0.004 0.000 0.278 18 E C 0.554 177.186 176.600 0.054 0.000 1.009 18 E CA 1.050 57.480 56.400 0.051 0.000 0.856 18 E CB -1.229 28.509 29.700 0.063 0.000 1.428 18 E HN 1.024 nan 8.360 nan 0.000 0.423 19 G N -0.130 108.696 108.800 0.043 0.000 2.736 19 G HA2 0.724 4.681 3.960 -0.004 0.000 0.229 19 G HA3 0.724 4.681 3.960 -0.004 0.000 0.229 19 G C -0.067 174.846 174.900 0.021 0.000 1.380 19 G CA 0.398 45.519 45.100 0.034 0.000 1.040 19 G HN 0.414 nan 8.290 nan 0.000 0.568 20 S N -1.329 114.376 115.700 0.008 0.000 2.625 20 S HA 0.463 4.931 4.470 -0.004 0.000 0.271 20 S C -1.758 172.839 174.600 -0.006 0.000 1.161 20 S CA -0.853 57.351 58.200 0.007 0.000 0.820 20 S CB 1.811 65.019 63.200 0.013 0.000 1.137 20 S HN 0.355 nan 8.310 nan 0.000 0.470 21 D N 1.713 122.117 120.400 0.007 0.000 2.493 21 D HA 0.488 5.125 4.640 -0.004 0.000 0.240 21 D C 0.570 176.890 176.300 0.033 0.000 1.142 21 D CA 0.573 54.583 54.000 0.016 0.000 0.872 21 D CB 0.666 41.497 40.800 0.051 0.000 1.173 21 D HN 0.869 nan 8.370 nan 0.000 0.467 22 A N 2.904 125.748 122.820 0.040 0.000 2.332 22 A HA 0.267 4.585 4.320 -0.004 0.000 0.258 22 A C 0.474 178.135 177.584 0.129 0.000 1.087 22 A CA -0.450 51.612 52.037 0.041 0.000 0.802 22 A CB 0.405 19.391 19.000 -0.023 0.000 1.042 22 A HN 0.549 nan 8.150 nan 0.000 0.489 23 E N 0.514 120.718 120.200 0.008 0.000 2.318 23 E HA 0.304 4.652 4.350 -0.004 0.000 0.265 23 E C -0.361 176.165 176.600 -0.124 0.000 1.069 23 E CA -0.769 55.601 56.400 -0.051 0.000 0.893 23 E CB 0.742 30.408 29.700 -0.057 0.000 1.076 23 E HN 0.468 nan 8.360 nan 0.000 0.414 24 I N 1.787 122.231 120.570 -0.211 0.000 2.683 24 I HA -0.036 4.132 4.170 -0.004 0.000 0.286 24 I C 1.536 177.602 176.117 -0.085 0.000 1.175 24 I CA 1.008 62.191 61.300 -0.196 0.000 1.429 24 I CB -0.539 37.377 38.000 -0.139 0.000 1.371 24 I HN 0.945 nan 8.210 nan 0.000 0.569 25 G N 5.407 114.188 108.800 -0.033 0.000 2.175 25 G HA2 -0.370 3.588 3.960 -0.004 0.000 0.265 25 G HA3 -0.370 3.588 3.960 -0.004 0.000 0.265 25 G C 1.019 175.765 174.900 -0.256 0.000 0.979 25 G CA 0.723 45.754 45.100 -0.115 0.000 0.663 25 G HN 0.659 nan 8.290 nan 0.000 0.533 26 M N -0.035 119.421 119.600 -0.240 0.000 2.296 26 M HA 0.209 4.687 4.480 -0.004 0.000 0.265 26 M C 1.374 177.345 176.300 -0.549 0.000 1.064 26 M CA 2.012 57.125 55.300 -0.312 0.000 1.109 26 M CB 0.230 32.707 32.600 -0.204 0.000 1.396 26 M HN 0.321 nan 8.290 nan 0.000 0.430 27 S N 0.496 115.838 115.700 -0.595 0.000 2.235 27 S HA 0.329 4.797 4.470 -0.004 0.000 0.152 27 S C -1.943 172.073 174.600 -0.973 0.000 1.649 27 S CA -1.220 56.413 58.200 -0.946 0.000 1.277 27 S CB 0.562 63.447 63.200 -0.526 0.000 1.299 27 S HN 0.252 nan 8.310 nan 0.000 0.388 28 P HA -0.015 nan 4.420 nan 0.000 0.229 28 P C 0.520 177.639 177.300 -0.302 0.000 1.150 28 P CA 0.620 63.408 63.100 -0.520 0.000 0.765 28 P CB -0.304 31.165 31.700 -0.385 0.000 0.783 29 W N -1.125 120.182 121.300 0.012 0.000 3.220 29 W HA 0.460 5.117 4.660 -0.004 0.000 0.328 29 W C 0.492 177.050 176.519 0.066 0.000 1.205 29 W CA -0.778 56.590 57.345 0.037 0.000 1.773 29 W CB -1.345 28.123 29.460 0.012 0.000 1.086 29 W HN -0.177 nan 8.180 nan 0.000 0.622 30 Q N 2.458 122.310 119.800 0.087 0.000 2.286 30 Q HA 0.350 4.687 4.340 -0.004 0.000 0.267 30 Q C -0.727 175.422 176.000 0.248 0.000 1.028 30 Q CA 0.146 56.038 55.803 0.149 0.000 0.901 30 Q CB 0.939 29.640 28.738 -0.060 0.000 1.183 30 Q HN 0.120 nan 8.270 nan 0.000 0.392 31 V N 5.436 125.528 119.914 0.297 0.000 2.715 31 V HA 0.468 4.585 4.120 -0.004 0.000 0.310 31 V C -0.254 176.069 176.094 0.383 0.000 1.054 31 V CA -0.901 61.582 62.300 0.306 0.000 0.928 31 V CB 1.877 33.843 31.823 0.239 0.000 1.007 31 V HN 0.921 nan 8.190 nan 0.000 0.437 32 M N 4.586 124.368 119.600 0.303 0.000 2.149 32 M HA 0.493 4.970 4.480 -0.004 0.000 0.342 32 M C -1.378 175.034 176.300 0.186 0.000 1.068 32 M CA -0.563 54.879 55.300 0.237 0.000 0.991 32 M CB 1.080 33.633 32.600 -0.079 0.000 1.596 32 M HN 0.564 nan 8.290 nan 0.000 0.439 33 L N 5.620 126.956 121.223 0.188 0.000 2.281 33 L HA 0.414 4.751 4.340 -0.004 0.000 0.285 33 L C -1.659 175.317 176.870 0.177 0.000 1.074 33 L CA -0.085 54.847 54.840 0.153 0.000 0.817 33 L CB 0.690 42.810 42.059 0.102 0.000 1.168 33 L HN 0.717 nan 8.230 nan 0.000 0.434 34 F N 5.020 124.967 119.950 -0.006 0.000 2.495 34 F HA 0.474 4.999 4.527 -0.003 0.000 0.327 34 F C 0.432 176.220 175.800 -0.019 0.000 1.103 34 F CA -0.504 57.481 58.000 -0.024 0.000 0.949 34 F CB 1.454 40.431 39.000 -0.039 0.000 1.142 34 F HN 0.466 nan 8.300 nan 0.000 0.457 35 R N 1.321 121.668 120.500 -0.256 0.000 2.523 35 R HA 0.335 4.673 4.340 -0.004 0.000 0.229 35 R C -0.296 175.981 176.300 -0.039 0.000 1.265 35 R CA -0.468 55.553 56.100 -0.132 0.000 1.081 35 R CB 1.240 31.425 30.300 -0.192 0.000 1.540 35 R HN 0.619 nan 8.270 nan 0.000 0.560 36 S N 2.243 117.937 115.700 -0.011 0.000 2.571 36 S HA 0.109 4.576 4.470 -0.004 0.000 0.297 36 S C -1.729 172.847 174.600 -0.040 0.000 1.234 36 S CA -1.332 56.855 58.200 -0.021 0.000 1.120 36 S CB 0.068 63.260 63.200 -0.013 0.000 0.923 36 S HN 0.343 nan 8.310 nan 0.000 0.504 37 P HA 0.142 nan 4.420 nan 0.000 0.274 37 P C -0.952 176.302 177.300 -0.076 0.000 1.256 37 P CA -0.478 62.593 63.100 -0.049 0.000 0.795 37 P CB 0.409 32.077 31.700 -0.052 0.000 1.038 38 Q N 0.771 120.544 119.800 -0.045 0.000 2.323 38 Q HA 0.213 4.551 4.340 -0.004 0.000 0.257 38 Q C 0.280 176.099 176.000 -0.301 0.000 1.022 38 Q CA 0.145 55.920 55.803 -0.046 0.000 0.919 38 Q CB 0.392 29.247 28.738 0.196 0.000 1.220 38 Q HN 0.472 nan 8.270 nan 0.000 0.427 39 E N 1.984 121.720 120.200 -0.773 0.000 2.372 39 E HA 0.235 4.582 4.350 -0.004 0.000 0.279 39 E C -1.275 174.655 176.600 -1.116 0.000 0.946 39 E CA -1.044 54.899 56.400 -0.762 0.000 0.769 39 E CB 1.057 30.550 29.700 -0.345 0.000 1.230 39 E HN 0.282 nan 8.360 nan 0.000 0.442 40 L N 4.698 125.514 121.223 -0.678 0.000 2.477 40 L HA 0.138 4.476 4.340 -0.004 0.000 0.272 40 L C -0.169 176.581 176.870 -0.200 0.000 1.157 40 L CA 0.404 55.054 54.840 -0.317 0.000 0.889 40 L CB 0.141 42.167 42.059 -0.054 0.000 1.158 40 L HN 0.952 nan 8.230 nan 0.000 0.473 41 L N 4.497 125.640 121.223 -0.133 0.000 2.262 41 L HA 0.155 4.493 4.340 -0.004 0.000 0.197 41 L C 0.664 177.537 176.870 0.005 0.000 1.073 41 L CA 0.460 55.258 54.840 -0.070 0.000 0.800 41 L CB 0.260 42.278 42.059 -0.069 0.000 0.987 41 L HN 0.640 nan 8.230 nan 0.000 0.470 42 c N -2.259 116.374 118.600 0.055 0.000 3.266 42 c HA 0.640 5.208 4.570 -0.004 0.000 0.369 42 c C 0.155 174.351 174.090 0.176 0.000 1.580 42 c CA -0.828 55.555 56.329 0.091 0.000 1.165 42 c CB 1.020 43.547 42.510 0.028 0.000 1.835 42 c HN 0.416 nan 8.230 nan 0.000 0.433 43 G N -0.208 108.700 108.800 0.181 0.000 2.552 43 G HA2 0.911 4.869 3.960 -0.004 0.000 0.324 43 G HA3 0.911 4.869 3.960 -0.004 0.000 0.324 43 G C -0.910 174.106 174.900 0.194 0.000 1.217 43 G CA 0.354 45.599 45.100 0.241 0.000 0.989 43 G HN 1.635 nan 8.290 nan 0.000 0.490 44 A N -0.740 122.212 122.820 0.220 0.000 2.540 44 A HA 0.854 5.171 4.320 -0.004 0.000 0.291 44 A C -0.477 177.246 177.584 0.232 0.000 1.083 44 A CA 0.122 52.282 52.037 0.204 0.000 0.650 44 A CB 1.052 20.167 19.000 0.192 0.000 1.292 44 A HN 2.111 nan 8.150 nan 0.000 0.435 45 S N -0.549 115.290 115.700 0.232 0.000 2.549 45 S HA 0.695 5.163 4.470 -0.004 0.000 0.280 45 S C -1.197 173.552 174.600 0.249 0.000 1.109 45 S CA -0.574 57.782 58.200 0.259 0.000 0.905 45 S CB 1.436 64.775 63.200 0.232 0.000 1.081 45 S HN 1.765 nan 8.310 nan 0.000 0.477 46 L N 3.257 124.647 121.223 0.279 0.000 2.265 46 L HA 0.564 4.902 4.340 -0.004 0.000 0.288 46 L C 0.509 177.500 176.870 0.201 0.000 1.058 46 L CA -0.332 54.660 54.840 0.253 0.000 0.809 46 L CB 0.595 42.812 42.059 0.263 0.000 1.179 46 L HN 0.876 nan 8.230 nan 0.000 0.429 47 I N 0.954 121.640 120.570 0.192 0.000 4.139 47 I HA 0.420 4.587 4.170 -0.004 0.000 0.335 47 I C 0.290 176.488 176.117 0.136 0.000 1.327 47 I CA 0.252 61.626 61.300 0.123 0.000 1.112 47 I CB 0.124 38.191 38.000 0.111 0.000 1.058 47 I HN 0.597 nan 8.210 nan 0.000 0.396 48 S N 0.518 116.355 115.700 0.228 0.000 2.724 48 S HA 0.205 4.673 4.470 -0.004 0.000 0.278 48 S C -0.256 174.575 174.600 0.385 0.000 1.190 48 S CA 0.030 58.402 58.200 0.288 0.000 0.860 48 S CB 0.908 64.293 63.200 0.309 0.000 1.206 48 S HN 0.250 nan 8.310 nan 0.000 0.507 49 D N -0.088 120.536 120.400 0.375 0.000 2.355 49 D HA 0.032 4.669 4.640 -0.004 0.000 0.218 49 D C 1.162 177.504 176.300 0.070 0.000 1.004 49 D CA 0.573 54.683 54.000 0.184 0.000 0.880 49 D CB -0.297 40.415 40.800 -0.146 0.000 0.911 49 D HN 0.728 nan 8.370 nan 0.000 0.528 50 R N -2.182 118.363 120.500 0.076 0.000 2.544 50 R HA 0.262 4.600 4.340 -0.004 0.000 0.303 50 R C -0.671 175.483 176.300 -0.242 0.000 0.939 50 R CA -0.671 55.359 56.100 -0.116 0.000 1.102 50 R CB -0.257 29.909 30.300 -0.224 0.000 1.440 50 R HN -0.007 nan 8.270 nan 0.000 0.532 51 W N 1.238 122.600 121.300 0.103 0.000 2.587 51 W HA 0.602 5.259 4.660 -0.004 0.000 0.324 51 W C -0.794 175.798 176.519 0.120 0.000 1.040 51 W CA -0.811 56.596 57.345 0.102 0.000 1.222 51 W CB 2.262 31.765 29.460 0.071 0.000 1.381 51 W HN -0.302 nan 8.180 nan 0.000 0.483 52 V N 4.473 124.634 119.914 0.412 0.000 2.680 52 V HA 0.477 4.594 4.120 -0.004 0.000 0.309 52 V C -0.957 175.326 176.094 0.315 0.000 1.052 52 V CA -1.077 61.406 62.300 0.305 0.000 0.908 52 V CB 1.764 33.725 31.823 0.230 0.000 1.001 52 V HN 0.302 nan 8.190 nan 0.000 0.431 53 L N 3.169 124.548 121.223 0.259 0.000 2.334 53 L HA 0.904 5.241 4.340 -0.004 0.000 0.276 53 L C -0.040 176.956 176.870 0.211 0.000 1.014 53 L CA 0.742 55.728 54.840 0.243 0.000 0.815 53 L CB 1.977 44.166 42.059 0.217 0.000 1.268 53 L HN 0.906 nan 8.230 nan 0.000 0.428 54 T N 2.224 116.893 114.554 0.192 0.000 2.665 54 T HA 0.798 5.146 4.350 -0.004 0.000 0.303 54 T C -1.548 173.207 174.700 0.091 0.000 1.334 54 T CA -0.027 62.154 62.100 0.134 0.000 1.011 54 T CB 1.153 70.084 68.868 0.106 0.000 1.573 54 T HN 0.813 nan 8.240 nan 0.000 0.492 55 A N 0.848 123.676 122.820 0.015 0.000 2.309 55 A HA 0.735 5.053 4.320 -0.004 0.000 0.298 55 A C 1.541 179.033 177.584 -0.154 0.000 1.165 55 A CA 0.280 52.291 52.037 -0.044 0.000 0.821 55 A CB 0.323 19.283 19.000 -0.068 0.000 1.102 55 A HN 1.265 nan 8.150 nan 0.000 0.500 56 A N 1.581 124.263 122.820 -0.230 0.000 1.892 56 A HA -0.235 4.083 4.320 -0.004 0.000 0.218 56 A C 1.832 179.165 177.584 -0.419 0.000 1.188 56 A CA 2.032 53.767 52.037 -0.503 0.000 0.631 56 A CB -1.154 17.128 19.000 -1.198 0.000 0.822 56 A HN 1.163 nan 8.150 nan 0.000 0.447 57 H N -1.768 117.154 119.070 -0.247 0.000 2.561 57 H HA -0.035 4.519 4.556 -0.003 0.000 0.278 57 H C 1.688 177.028 175.328 0.021 0.000 1.014 57 H CA 1.248 57.317 56.048 0.036 0.000 1.211 57 H CB -0.728 29.143 29.762 0.182 0.000 1.365 57 H HN 0.427 nan 8.280 nan 0.000 0.594 58 c N 0.998 119.365 118.600 -0.390 0.000 2.468 58 c HA 0.244 4.812 4.570 -0.004 0.000 0.277 58 c C 1.479 175.506 174.090 -0.105 0.000 1.400 58 c CA -0.224 55.947 56.329 -0.264 0.000 1.770 58 c CB -0.561 41.814 42.510 -0.224 0.000 1.905 58 c HN 0.355 nan 8.230 nan 0.000 0.519 59 L N 0.233 121.405 121.223 -0.084 0.000 2.331 59 L HA 0.440 4.777 4.340 -0.004 0.000 0.268 59 L C 0.674 177.532 176.870 -0.021 0.000 1.015 59 L CA -0.201 54.614 54.840 -0.042 0.000 0.807 59 L CB 1.053 43.095 42.059 -0.029 0.000 1.293 59 L HN 0.105 nan 8.230 nan 0.000 0.451 60 T N -3.571 110.963 114.554 -0.033 0.000 2.936 60 T HA 0.256 4.603 4.350 -0.004 0.000 0.282 60 T C 0.709 175.384 174.700 -0.042 0.000 1.003 60 T CA -0.718 61.357 62.100 -0.041 0.000 1.005 60 T CB 1.463 70.308 68.868 -0.038 0.000 1.097 60 T HN 0.507 nan 8.240 nan 0.000 0.532 61 E N 1.006 121.172 120.200 -0.058 0.000 2.114 61 E HA -0.184 4.163 4.350 -0.004 0.000 0.199 61 E C 1.819 178.400 176.600 -0.031 0.000 1.008 61 E CA 1.950 58.319 56.400 -0.052 0.000 0.810 61 E CB -0.769 28.888 29.700 -0.072 0.000 0.739 61 E HN 0.766 nan 8.360 nan 0.000 0.456 62 N N 0.687 119.369 118.700 -0.029 0.000 2.381 62 N HA -0.096 4.642 4.740 -0.004 0.000 0.182 62 N C 0.703 176.206 175.510 -0.012 0.000 1.025 62 N CA 1.243 54.282 53.050 -0.019 0.000 0.888 62 N CB 0.051 38.526 38.487 -0.020 0.000 0.965 62 N HN 0.172 nan 8.380 nan 0.000 0.438 63 D N 0.026 120.418 120.400 -0.014 0.000 2.323 63 D HA 0.067 4.705 4.640 -0.004 0.000 0.209 63 D C 0.447 176.748 176.300 0.002 0.000 0.973 63 D CA 0.395 54.389 54.000 -0.010 0.000 0.874 63 D CB 0.417 41.205 40.800 -0.020 0.000 0.930 63 D HN 0.266 nan 8.370 nan 0.000 0.521 64 L N 0.142 121.369 121.223 0.008 0.000 2.365 64 L HA 0.547 4.885 4.340 -0.004 0.000 0.267 64 L C -0.597 176.303 176.870 0.051 0.000 1.033 64 L CA -0.955 53.903 54.840 0.030 0.000 0.802 64 L CB 1.433 43.506 42.059 0.023 0.000 1.267 64 L HN -0.211 nan 8.230 nan 0.000 0.457 65 L N 0.829 122.106 121.223 0.090 0.000 2.472 65 L HA 0.591 4.929 4.340 -0.004 0.000 0.260 65 L C -0.849 176.089 176.870 0.113 0.000 0.963 65 L CA -0.427 54.469 54.840 0.094 0.000 0.829 65 L CB 2.441 44.571 42.059 0.119 0.000 1.348 65 L HN 0.319 nan 8.230 nan 0.000 0.408 66 V N 0.945 120.907 119.914 0.080 0.000 2.581 66 V HA 0.752 4.870 4.120 -0.004 0.000 0.303 66 V C -0.514 175.614 176.094 0.056 0.000 1.041 66 V CA -0.730 61.624 62.300 0.091 0.000 0.907 66 V CB 1.857 33.737 31.823 0.096 0.000 0.994 66 V HN 0.740 nan 8.190 nan 0.000 0.442 67 R N 4.544 125.073 120.500 0.048 0.000 2.388 67 R HA 0.698 5.036 4.340 -0.004 0.000 0.314 67 R C -1.105 175.226 176.300 0.052 0.000 0.959 67 R CA -0.478 55.620 56.100 -0.003 0.000 0.851 67 R CB 1.893 32.120 30.300 -0.122 0.000 1.168 67 R HN 0.766 nan 8.270 nan 0.000 0.472 68 I N 0.915 121.528 120.570 0.071 0.000 2.460 68 I HA 0.404 4.572 4.170 -0.004 0.000 0.298 68 I C 1.062 177.239 176.117 0.100 0.000 0.989 68 I CA -0.361 61.011 61.300 0.119 0.000 1.173 68 I CB 1.935 40.019 38.000 0.139 0.000 1.338 68 I HN 0.905 nan 8.210 nan 0.000 0.456 69 G N 3.660 112.540 108.800 0.133 0.000 2.132 69 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.234 69 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.234 69 G C 0.017 174.956 174.900 0.065 0.000 0.989 69 G CA -0.401 44.770 45.100 0.119 0.000 0.676 69 G HN 0.602 nan 8.290 nan 0.000 0.522 70 K N -1.296 119.185 120.400 0.134 0.000 2.087 70 K HA 0.646 4.963 4.320 -0.004 0.000 0.255 70 K C 0.699 177.522 176.600 0.373 0.000 0.988 70 K CA -0.386 55.984 56.287 0.138 0.000 0.915 70 K CB 1.331 33.822 32.500 -0.014 0.000 1.043 70 K HN 0.305 nan 8.250 nan 0.000 0.457 71 H N -0.424 118.758 119.070 0.186 0.000 1.955 71 H HA 0.127 4.680 4.556 -0.004 0.000 0.196 71 H C 0.124 175.649 175.328 0.329 0.000 0.891 71 H CA 0.232 56.420 56.048 0.232 0.000 1.001 71 H CB 0.281 30.072 29.762 0.048 0.000 1.195 71 H HN 0.463 nan 8.280 nan 0.000 0.384 72 S N 0.751 116.504 115.700 0.089 0.000 2.562 72 S HA 0.065 4.533 4.470 -0.004 0.000 0.281 72 S C 1.473 176.017 174.600 -0.093 0.000 1.333 72 S CA -0.117 58.079 58.200 -0.006 0.000 1.052 72 S CB 0.772 63.967 63.200 -0.008 0.000 0.884 72 S HN 0.557 nan 8.310 nan 0.000 0.506 73 R N 1.929 122.364 120.500 -0.107 0.000 2.062 73 R HA -0.059 4.278 4.340 -0.004 0.000 0.229 73 R C 2.036 178.176 176.300 -0.267 0.000 1.128 73 R CA 2.091 57.969 56.100 -0.369 0.000 0.960 73 R CB -0.670 29.578 30.300 -0.086 0.000 0.855 73 R HN 0.867 nan 8.270 nan 0.000 0.432 74 T N -2.374 112.111 114.554 -0.115 0.000 3.046 74 T HA 0.135 4.483 4.350 -0.004 0.000 0.242 74 T C 0.774 175.442 174.700 -0.054 0.000 1.018 74 T CA -0.369 61.695 62.100 -0.061 0.000 1.131 74 T CB -0.075 68.786 68.868 -0.013 0.000 0.904 74 T HN -0.067 nan 8.240 nan 0.000 0.459 75 R N 1.417 121.889 120.500 -0.047 0.000 2.484 75 R HA 0.339 4.677 4.340 -0.004 0.000 0.293 75 R C 0.018 176.295 176.300 -0.040 0.000 1.023 75 R CA -0.615 55.470 56.100 -0.024 0.000 1.037 75 R CB -1.054 29.233 30.300 -0.022 0.000 0.951 75 R HN 0.588 nan 8.270 nan 0.000 0.418 76 Y N 1.939 122.172 120.300 -0.112 0.000 2.555 76 Y HA 0.352 4.900 4.550 -0.004 0.000 0.447 76 Y C 0.768 176.606 175.900 -0.103 0.000 1.389 76 Y CA -0.545 57.477 58.100 -0.131 0.000 2.017 76 Y CB 0.563 38.949 38.460 -0.123 0.000 1.787 76 Y HN 0.575 nan 8.280 nan 0.000 0.655 77 R N 0.906 121.065 120.500 -0.568 0.000 2.535 77 R HA 0.211 4.549 4.340 -0.004 0.000 0.274 77 R C -0.911 175.284 176.300 -0.174 0.000 1.090 77 R CA -0.040 55.904 56.100 -0.261 0.000 0.930 77 R CB 0.588 30.880 30.300 -0.014 0.000 1.223 77 R HN 0.950 nan 8.270 nan 0.000 0.441 78 N N 2.123 120.766 118.700 -0.095 0.000 2.713 78 N HA -0.262 4.475 4.740 -0.004 0.000 0.251 78 N C 0.220 175.695 175.510 -0.057 0.000 1.117 78 N CA 1.436 54.462 53.050 -0.040 0.000 0.770 78 N CB -0.683 37.800 38.487 -0.007 0.000 1.137 78 N HN 0.549 nan 8.380 nan 0.000 0.566 79 I N -0.660 119.806 120.570 -0.172 0.000 3.623 79 I HA 0.023 4.191 4.170 -0.004 0.000 0.253 79 I C 1.138 177.154 176.117 -0.169 0.000 1.144 79 I CA -0.205 60.941 61.300 -0.256 0.000 1.461 79 I CB 0.083 37.756 38.000 -0.544 0.000 1.575 79 I HN 0.184 nan 8.210 nan 0.000 0.445 80 E N 2.312 122.364 120.200 -0.246 0.000 2.345 80 E HA 0.267 4.615 4.350 -0.004 0.000 0.259 80 E C -0.370 176.186 176.600 -0.073 0.000 1.117 80 E CA -0.452 55.856 56.400 -0.154 0.000 0.913 80 E CB 1.576 31.135 29.700 -0.235 0.000 1.057 80 E HN -0.116 nan 8.360 nan 0.000 0.432 81 K N 2.540 122.937 120.400 -0.004 0.000 2.535 81 K HA 0.360 4.678 4.320 -0.004 0.000 0.250 81 K C -1.352 175.270 176.600 0.037 0.000 0.948 81 K CA -0.567 55.740 56.287 0.034 0.000 0.796 81 K CB 1.023 33.553 32.500 0.049 0.000 1.216 81 K HN 0.599 nan 8.250 nan 0.000 0.432 82 I N 3.221 123.817 120.570 0.044 0.000 2.365 82 I HA 0.416 4.584 4.170 -0.004 0.000 0.291 82 I C 0.099 176.227 176.117 0.019 0.000 1.004 82 I CA -0.280 61.033 61.300 0.021 0.000 1.311 82 I CB 2.010 40.014 38.000 0.005 0.000 1.401 82 I HN 0.646 nan 8.210 nan 0.000 0.491 83 S N 6.464 122.176 115.700 0.020 0.000 2.548 83 S HA 0.623 5.090 4.470 -0.004 0.000 0.286 83 S C -0.421 174.186 174.600 0.011 0.000 1.098 83 S CA -0.927 57.281 58.200 0.014 0.000 0.930 83 S CB 2.017 65.229 63.200 0.020 0.000 1.070 83 S HN 0.345 nan 8.310 nan 0.000 0.480 84 M N 1.997 121.596 119.600 -0.002 0.000 2.283 84 M HA 0.522 4.999 4.480 -0.004 0.000 0.314 84 M C -0.561 175.730 176.300 -0.014 0.000 1.153 84 M CA -0.501 54.796 55.300 -0.005 0.000 1.084 84 M CB -0.126 32.467 32.600 -0.013 0.000 1.468 84 M HN 0.538 nan 8.290 nan 0.000 0.474 85 L N 0.471 121.683 121.223 -0.019 0.000 2.325 85 L HA 0.353 4.690 4.340 -0.004 0.000 0.278 85 L C 1.272 178.109 176.870 -0.055 0.000 1.023 85 L CA -0.312 54.507 54.840 -0.035 0.000 0.811 85 L CB 1.530 43.574 42.059 -0.025 0.000 1.249 85 L HN 0.787 nan 8.230 nan 0.000 0.431 86 E N 1.793 121.947 120.200 -0.076 0.000 2.075 86 E HA -0.025 4.323 4.350 -0.004 0.000 0.190 86 E C 0.046 176.588 176.600 -0.098 0.000 0.969 86 E CA 0.718 57.074 56.400 -0.074 0.000 0.815 86 E CB 0.650 30.304 29.700 -0.077 0.000 0.776 86 E HN 0.470 nan 8.360 nan 0.000 0.457 87 K N 0.305 120.619 120.400 -0.142 0.000 2.587 87 K HA 0.303 4.621 4.320 -0.004 0.000 0.276 87 K C -1.500 174.850 176.600 -0.417 0.000 0.956 87 K CA -0.619 55.485 56.287 -0.306 0.000 0.857 87 K CB 1.231 33.499 32.500 -0.386 0.000 1.431 87 K HN 0.186 nan 8.250 nan 0.000 0.420 88 I N -0.343 119.909 120.570 -0.529 0.000 2.693 88 I HA 0.684 4.851 4.170 -0.004 0.000 0.303 88 I C -1.320 174.438 176.117 -0.599 0.000 1.025 88 I CA -0.955 60.144 61.300 -0.335 0.000 1.086 88 I CB 1.813 39.752 38.000 -0.102 0.000 1.268 88 I HN 0.567 nan 8.210 nan 0.000 0.440 89 Y N 5.035 125.415 120.300 0.134 0.000 2.331 89 Y HA 0.600 5.147 4.550 -0.004 0.000 0.326 89 Y C -0.365 175.722 175.900 0.311 0.000 1.020 89 Y CA -0.708 57.492 58.100 0.167 0.000 1.136 89 Y CB 1.669 40.214 38.460 0.141 0.000 1.157 89 Y HN 0.404 nan 8.280 nan 0.000 0.444 90 I N 3.242 124.020 120.570 0.348 0.000 2.428 90 I HA 0.165 4.333 4.170 -0.004 0.000 0.296 90 I C 0.456 176.716 176.117 0.239 0.000 0.985 90 I CA -0.890 60.553 61.300 0.239 0.000 1.260 90 I CB 0.836 38.923 38.000 0.146 0.000 1.389 90 I HN 0.652 nan 8.210 nan 0.000 0.484 91 H N 8.343 127.286 119.070 -0.212 0.000 3.094 91 H HA 0.011 4.564 4.556 -0.004 0.000 0.320 91 H C -1.620 173.629 175.328 -0.132 0.000 1.000 91 H CA -0.876 54.792 56.048 -0.633 0.000 1.413 91 H CB 1.276 30.506 29.762 -0.886 0.000 1.405 91 H HN 0.374 nan 8.280 nan 0.000 0.586 92 P HA -0.114 nan 4.420 nan 0.000 0.222 92 P C 0.912 178.298 177.300 0.143 0.000 1.147 92 P CA 1.161 64.290 63.100 0.049 0.000 0.790 92 P CB 0.304 32.014 31.700 0.017 0.000 0.780 93 R N -2.276 118.418 120.500 0.323 0.000 2.362 93 R HA 0.131 4.469 4.340 -0.004 0.000 0.227 93 R C 0.538 176.915 176.300 0.128 0.000 0.905 93 R CA -0.469 55.750 56.100 0.199 0.000 1.067 93 R CB -0.599 29.811 30.300 0.183 0.000 1.078 93 R HN 0.149 nan 8.270 nan 0.000 0.516 94 Y N 1.199 121.537 120.300 0.063 0.000 2.526 94 Y HA 0.127 4.675 4.550 -0.003 0.000 0.330 94 Y C -0.475 175.428 175.900 0.006 0.000 1.156 94 Y CA -0.369 57.726 58.100 -0.008 0.000 1.419 94 Y CB 0.359 38.836 38.460 0.028 0.000 1.250 94 Y HN -0.106 nan 8.280 nan 0.000 0.540 95 N N 8.110 126.409 118.700 -0.669 0.000 2.675 95 N HA 0.042 4.780 4.740 -0.004 0.000 0.254 95 N C -0.521 174.485 175.510 -0.840 0.000 1.224 95 N CA -0.795 51.848 53.050 -0.678 0.000 0.777 95 N CB 0.089 38.323 38.487 -0.422 0.000 1.256 95 N HN 0.846 nan 8.380 nan 0.000 0.531 96 W N 3.846 124.594 121.300 -0.920 0.000 2.574 96 W HA -0.001 4.655 4.660 -0.006 0.000 0.340 96 W C 0.618 176.967 176.519 -0.282 0.000 1.017 96 W CA -0.193 56.842 57.345 -0.516 0.000 2.054 96 W CB -0.893 28.433 29.460 -0.224 0.000 0.817 96 W HN 0.562 nan 8.180 nan 0.000 0.553 97 E N 1.374 121.303 120.200 -0.452 0.000 2.629 97 E HA -0.366 3.982 4.350 -0.004 0.000 0.258 97 E C 0.469 176.910 176.600 -0.265 0.000 1.151 97 E CA 2.629 58.844 56.400 -0.309 0.000 1.248 97 E CB -0.118 29.416 29.700 -0.275 0.000 1.073 97 E HN 0.759 nan 8.360 nan 0.000 0.437 98 N N -3.403 115.131 118.700 -0.277 0.000 3.427 98 N HA 0.121 4.858 4.740 -0.004 0.000 0.313 98 N C -0.784 174.588 175.510 -0.229 0.000 1.491 98 N CA -0.642 52.242 53.050 -0.277 0.000 0.870 98 N CB 0.130 38.456 38.487 -0.269 0.000 1.763 98 N HN -0.086 nan 8.380 nan 0.000 0.502 99 L N -0.652 120.424 121.223 -0.245 0.000 2.928 99 L HA 0.378 4.716 4.340 -0.004 0.000 0.246 99 L C -0.305 176.594 176.870 0.047 0.000 1.239 99 L CA -0.288 54.515 54.840 -0.060 0.000 1.035 99 L CB -0.543 41.417 42.059 -0.164 0.000 1.360 99 L HN 0.582 nan 8.230 nan 0.000 0.529 100 D N 0.747 121.138 120.400 -0.015 0.000 2.372 100 D HA 0.128 4.765 4.640 -0.004 0.000 0.243 100 D C 0.609 176.909 176.300 -0.001 0.000 1.121 100 D CA 0.087 54.085 54.000 -0.004 0.000 0.898 100 D CB 0.658 41.423 40.800 -0.057 0.000 1.202 100 D HN 0.049 nan 8.370 nan 0.000 0.428 101 R N 0.830 121.275 120.500 -0.091 0.000 3.525 101 R HA -0.204 4.133 4.340 -0.004 0.000 0.276 101 R C -0.643 175.584 176.300 -0.120 0.000 1.116 101 R CA 0.748 56.666 56.100 -0.303 0.000 0.745 101 R CB -1.912 28.011 30.300 -0.629 0.000 1.185 101 R HN 0.369 nan 8.270 nan 0.000 0.454 102 D N 0.955 121.374 120.400 0.031 0.000 2.545 102 D HA 0.263 4.900 4.640 -0.004 0.000 0.227 102 D C -0.152 176.131 176.300 -0.029 0.000 1.150 102 D CA 0.288 54.323 54.000 0.057 0.000 1.046 102 D CB 0.059 40.989 40.800 0.218 0.000 1.098 102 D HN 0.418 nan 8.370 nan 0.000 0.502 103 I N 0.638 121.122 120.570 -0.142 0.000 2.827 103 I HA 0.670 4.838 4.170 -0.004 0.000 0.298 103 I C -1.836 174.247 176.117 -0.056 0.000 1.235 103 I CA -0.668 60.599 61.300 -0.055 0.000 1.021 103 I CB 1.828 39.825 38.000 -0.004 0.000 1.259 103 I HN 0.232 nan 8.210 nan 0.000 0.427 104 A N 6.751 129.663 122.820 0.153 0.000 2.594 104 A HA 0.784 5.101 4.320 -0.004 0.000 0.295 104 A C -2.188 175.659 177.584 0.439 0.000 1.071 104 A CA -0.531 51.696 52.037 0.317 0.000 0.685 104 A CB 1.808 20.890 19.000 0.137 0.000 1.285 104 A HN 0.627 nan 8.150 nan 0.000 0.405 105 L N 1.155 122.707 121.223 0.548 0.000 2.346 105 L HA 0.707 5.045 4.340 -0.004 0.000 0.274 105 L C -0.567 176.649 176.870 0.577 0.000 1.007 105 L CA -0.383 54.761 54.840 0.507 0.000 0.818 105 L CB 2.004 44.270 42.059 0.344 0.000 1.284 105 L HN 0.766 nan 8.230 nan 0.000 0.424 106 M N 3.526 123.437 119.600 0.519 0.000 2.197 106 M HA 0.390 4.868 4.480 -0.004 0.000 0.301 106 M C -0.836 175.590 176.300 0.210 0.000 0.987 106 M CA -0.516 54.982 55.300 0.329 0.000 0.921 106 M CB 2.344 35.057 32.600 0.189 0.000 1.569 106 M HN 0.362 nan 8.290 nan 0.000 0.431 107 K N 3.841 124.232 120.400 -0.015 0.000 2.201 107 K HA 0.583 4.900 4.320 -0.004 0.000 0.278 107 K C -1.053 175.395 176.600 -0.254 0.000 1.027 107 K CA -0.471 55.515 56.287 -0.502 0.000 0.909 107 K CB 1.001 33.102 32.500 -0.664 0.000 1.062 107 K HN 0.720 nan 8.250 nan 0.000 0.465 108 L N 4.082 125.152 121.223 -0.254 0.000 2.417 108 L HA 0.109 4.447 4.340 -0.004 0.000 0.268 108 L C 1.906 178.702 176.870 -0.123 0.000 1.158 108 L CA -0.035 54.727 54.840 -0.129 0.000 0.819 108 L CB 0.791 42.800 42.059 -0.084 0.000 1.112 108 L HN 0.872 nan 8.230 nan 0.000 0.458 109 K N 3.419 123.774 120.400 -0.075 0.000 2.063 109 K HA -0.079 4.239 4.320 -0.004 0.000 0.208 109 K C 0.820 177.383 176.600 -0.062 0.000 1.048 109 K CA 1.528 57.778 56.287 -0.061 0.000 0.928 109 K CB -0.363 32.113 32.500 -0.040 0.000 0.713 109 K HN 0.692 nan 8.250 nan 0.000 0.442 110 K N -0.469 119.895 120.400 -0.059 0.000 2.527 110 K HA 0.365 4.683 4.320 -0.004 0.000 0.260 110 K C -2.973 173.589 176.600 -0.063 0.000 0.937 110 K CA -2.227 54.026 56.287 -0.057 0.000 0.826 110 K CB 2.453 34.928 32.500 -0.042 0.000 1.359 110 K HN -0.108 nan 8.250 nan 0.000 0.434 111 P HA -0.042 nan 4.420 nan 0.000 0.265 111 P C -0.832 176.411 177.300 -0.095 0.000 1.193 111 P CA -0.334 62.712 63.100 -0.089 0.000 0.765 111 P CB 0.576 32.215 31.700 -0.101 0.000 0.823 112 V N 3.114 122.972 119.914 -0.094 0.000 2.567 112 V HA 0.626 4.744 4.120 -0.004 0.000 0.289 112 V C -0.109 175.854 176.094 -0.220 0.000 1.049 112 V CA -0.658 61.596 62.300 -0.077 0.000 0.969 112 V CB 1.040 32.880 31.823 0.028 0.000 0.995 112 V HN 0.677 nan 8.190 nan 0.000 0.471 113 A N 6.060 128.788 122.820 -0.153 0.000 2.331 113 A HA 0.704 5.022 4.320 -0.004 0.000 0.283 113 A C -0.503 177.038 177.584 -0.071 0.000 1.142 113 A CA -0.368 51.540 52.037 -0.215 0.000 0.812 113 A CB 0.114 19.062 19.000 -0.086 0.000 1.074 113 A HN 0.699 nan 8.150 nan 0.000 0.497 114 F N 1.255 121.236 119.950 0.051 0.000 2.378 114 F HA 0.581 5.106 4.527 -0.004 0.000 0.319 114 F C 1.307 177.146 175.800 0.064 0.000 1.155 114 F CA 0.108 58.151 58.000 0.072 0.000 1.157 114 F CB 1.014 40.068 39.000 0.090 0.000 1.252 114 F HN 0.809 nan 8.300 nan 0.000 0.550 115 S N -1.097 114.770 115.700 0.279 0.000 2.815 115 S HA 0.280 4.748 4.470 -0.004 0.000 0.296 115 S C -0.113 174.463 174.600 -0.040 0.000 1.224 115 S CA -0.712 57.548 58.200 0.100 0.000 0.938 115 S CB 0.900 64.163 63.200 0.104 0.000 1.285 115 S HN 0.323 nan 8.310 nan 0.000 0.549 116 D N 0.120 120.342 120.400 -0.297 0.000 2.269 116 D HA 0.107 4.744 4.640 -0.004 0.000 0.208 116 D C 0.795 176.760 176.300 -0.559 0.000 0.963 116 D CA 1.370 55.055 54.000 -0.525 0.000 0.864 116 D CB -0.281 40.019 40.800 -0.835 0.000 0.936 116 D HN 0.576 nan 8.370 nan 0.000 0.505 117 Y N -0.547 119.743 120.300 -0.018 0.000 2.444 117 Y HA 0.370 4.917 4.550 -0.004 0.000 0.249 117 Y C 0.714 176.609 175.900 -0.008 0.000 1.134 117 Y CA -0.258 57.818 58.100 -0.040 0.000 1.261 117 Y CB 0.739 39.181 38.460 -0.029 0.000 1.143 117 Y HN -0.199 nan 8.280 nan 0.000 0.523 118 I N 0.585 121.253 120.570 0.163 0.000 2.439 118 I HA 0.349 4.516 4.170 -0.004 0.000 0.283 118 I C -1.296 174.944 176.117 0.204 0.000 1.023 118 I CA -0.538 60.884 61.300 0.203 0.000 1.100 118 I CB 1.520 39.689 38.000 0.281 0.000 1.238 118 I HN 0.045 nan 8.210 nan 0.000 0.445 119 H N 7.321 126.368 119.070 -0.039 0.000 3.087 119 H HA 0.378 4.931 4.556 -0.004 0.000 0.348 119 H C -2.892 172.415 175.328 -0.036 0.000 1.092 119 H CA -0.996 54.910 56.048 -0.237 0.000 1.285 119 H CB 2.944 32.617 29.762 -0.148 0.000 1.875 119 H HN 0.225 nan 8.280 nan 0.000 0.512 120 P HA 0.066 nan 4.420 nan 0.000 0.272 120 P C -0.471 176.871 177.300 0.070 0.000 1.230 120 P CA -0.221 62.817 63.100 -0.103 0.000 0.788 120 P CB 1.752 33.310 31.700 -0.237 0.000 0.949 121 V N 2.109 122.012 119.914 -0.019 0.000 3.109 121 V HA 0.281 4.398 4.120 -0.004 0.000 0.317 121 V C -0.079 175.834 176.094 -0.301 0.000 1.074 121 V CA -0.473 61.568 62.300 -0.431 0.000 1.033 121 V CB 1.535 32.822 31.823 -0.894 0.000 1.111 121 V HN 0.704 nan 8.190 nan 0.000 0.458 122 C N 4.082 123.134 119.300 -0.412 0.000 2.398 122 C HA 0.551 5.008 4.460 -0.004 0.000 0.364 122 C C -0.000 174.863 174.990 -0.212 0.000 1.219 122 C CA -0.837 57.942 59.018 -0.398 0.000 2.312 122 C CB 0.284 27.495 27.740 -0.882 0.000 2.428 122 C HN 0.685 nan 8.230 nan 0.000 0.564 123 L N 4.802 126.005 121.223 -0.034 0.000 2.307 123 L HA 0.421 4.759 4.340 -0.004 0.000 0.284 123 L C -1.844 175.226 176.870 0.334 0.000 1.023 123 L CA -1.400 53.528 54.840 0.147 0.000 0.810 123 L CB 1.460 43.590 42.059 0.118 0.000 1.231 123 L HN 0.478 nan 8.230 nan 0.000 0.423 124 P HA 0.054 nan 4.420 nan 0.000 0.269 124 P C -1.374 176.084 177.300 0.262 0.000 1.209 124 P CA -0.300 62.995 63.100 0.326 0.000 0.776 124 P CB 0.834 32.608 31.700 0.124 0.000 0.876 125 D N 0.184 120.628 120.400 0.074 0.000 2.437 125 D HA 0.240 4.877 4.640 -0.004 0.000 0.259 125 D C 1.450 177.559 176.300 -0.318 0.000 1.118 125 D CA -0.905 53.135 54.000 0.068 0.000 1.017 125 D CB 0.841 41.666 40.800 0.043 0.000 1.120 125 D HN 0.235 nan 8.370 nan 0.000 0.541 126 R N -0.340 119.994 120.500 -0.277 0.000 2.091 126 R HA -0.189 4.149 4.340 -0.004 0.000 0.238 126 R C 1.577 177.595 176.300 -0.470 0.000 1.136 126 R CA 1.568 57.275 56.100 -0.655 0.000 0.959 126 R CB -0.079 30.179 30.300 -0.070 0.000 0.856 126 R HN 0.603 nan 8.270 nan 0.000 0.437 127 E N -0.241 119.802 120.200 -0.261 0.000 2.047 127 E HA -0.072 4.276 4.350 -0.004 0.000 0.191 127 E C 0.099 176.543 176.600 -0.260 0.000 0.987 127 E CA 1.113 57.388 56.400 -0.208 0.000 0.799 127 E CB -0.055 29.564 29.700 -0.134 0.000 0.752 127 E HN 0.257 nan 8.360 nan 0.000 0.449 128 T N 1.838 116.204 114.554 -0.314 0.000 2.792 128 T HA 0.056 4.404 4.350 -0.004 0.000 0.286 128 T C 1.002 175.478 174.700 -0.374 0.000 0.970 128 T CA 0.529 62.388 62.100 -0.402 0.000 1.187 128 T CB 0.405 68.888 68.868 -0.642 0.000 0.915 128 T HN 0.243 nan 8.240 nan 0.000 0.529 129 L N 0.921 122.106 121.223 -0.062 0.000 2.099 129 L HA -0.125 4.212 4.340 -0.004 0.000 0.484 129 L C 0.605 177.496 176.870 0.036 0.000 0.718 129 L CA 0.176 55.026 54.840 0.016 0.000 3.119 129 L CB -1.002 40.981 42.059 -0.126 0.000 0.745 129 L HN 0.432 nan 8.230 nan 0.000 0.741 130 L N 3.032 124.176 121.223 -0.133 0.000 2.376 130 L HA 0.257 4.595 4.340 -0.004 0.000 0.250 130 L C 0.360 177.071 176.870 -0.265 0.000 1.335 130 L CA 1.344 56.028 54.840 -0.260 0.000 1.214 130 L CB -0.235 41.616 42.059 -0.347 0.000 1.395 130 L HN 0.122 nan 8.230 nan 0.000 0.424 131 Q N 1.640 121.250 119.800 -0.318 0.000 2.394 131 Q HA 0.691 5.028 4.340 -0.004 0.000 0.273 131 Q C -0.192 175.516 176.000 -0.487 0.000 1.089 131 Q CA -0.980 54.535 55.803 -0.480 0.000 0.812 131 Q CB 1.944 30.212 28.738 -0.783 0.000 1.353 131 Q HN 0.530 nan 8.270 nan 0.000 0.438 132 A N 0.712 123.316 122.820 -0.359 0.000 2.531 132 A HA 0.412 4.729 4.320 -0.004 0.000 0.236 132 A C 1.188 178.607 177.584 -0.275 0.000 1.062 132 A CA 1.262 53.140 52.037 -0.265 0.000 0.760 132 A CB -0.569 18.313 19.000 -0.196 0.000 0.995 132 A HN 1.046 nan 8.150 nan 0.000 0.501 133 G N 0.534 109.248 108.800 -0.144 0.000 2.420 133 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.221 133 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.221 133 G C 0.207 175.170 174.900 0.106 0.000 1.117 133 G CA 0.255 45.334 45.100 -0.036 0.000 0.657 133 G HN 0.835 nan 8.290 nan 0.000 0.512 134 Y N 2.166 122.424 120.300 -0.069 0.000 2.480 134 Y HA 0.543 5.090 4.550 -0.004 0.000 0.338 134 Y C 1.204 177.072 175.900 -0.054 0.000 1.220 134 Y CA -0.485 57.574 58.100 -0.067 0.000 1.430 134 Y CB 0.412 38.818 38.460 -0.091 0.000 1.311 134 Y HN 0.223 nan 8.280 nan 0.000 0.575 135 K N 1.199 121.663 120.400 0.107 0.000 2.164 135 K HA 0.687 5.004 4.320 -0.004 0.000 0.258 135 K C 0.251 176.840 176.600 -0.019 0.000 0.951 135 K CA -0.643 55.666 56.287 0.037 0.000 0.844 135 K CB 1.804 34.311 32.500 0.012 0.000 1.099 135 K HN 0.849 nan 8.250 nan 0.000 0.435 136 G N 0.914 109.641 108.800 -0.123 0.000 3.013 136 G HA2 0.539 4.496 3.960 -0.004 0.000 0.278 136 G HA3 0.539 4.496 3.960 -0.004 0.000 0.278 136 G C -1.369 173.163 174.900 -0.614 0.000 1.353 136 G CA -0.629 44.149 45.100 -0.536 0.000 1.043 136 G HN 0.508 nan 8.290 nan 0.000 0.523 137 R N -0.633 119.465 120.500 -0.671 0.000 2.561 137 R HA 0.611 4.949 4.340 -0.004 0.000 0.297 137 R C -1.663 174.430 176.300 -0.345 0.000 0.969 137 R CA -0.439 55.456 56.100 -0.341 0.000 0.879 137 R CB 2.100 32.355 30.300 -0.074 0.000 1.178 137 R HN 0.319 nan 8.270 nan 0.000 0.445 138 V N 3.333 123.155 119.914 -0.153 0.000 2.495 138 V HA 0.482 4.600 4.120 -0.004 0.000 0.298 138 V C -0.252 175.844 176.094 0.004 0.000 1.031 138 V CA -0.675 61.635 62.300 0.016 0.000 0.871 138 V CB 1.825 33.760 31.823 0.187 0.000 0.988 138 V HN 0.978 nan 8.190 nan 0.000 0.432 139 T N 0.809 115.362 114.554 -0.000 0.000 2.876 139 T HA 0.948 5.295 4.350 -0.004 0.000 0.289 139 T C -0.117 174.499 174.700 -0.139 0.000 1.014 139 T CA -0.436 61.601 62.100 -0.105 0.000 0.986 139 T CB 2.075 70.846 68.868 -0.162 0.000 1.021 139 T HN 1.325 nan 8.240 nan 0.000 0.458 140 G N 0.122 108.763 108.800 -0.266 0.000 2.466 140 G HA2 0.432 4.390 3.960 -0.004 0.000 0.291 140 G HA3 0.432 4.390 3.960 -0.004 0.000 0.291 140 G C -1.187 173.546 174.900 -0.278 0.000 1.460 140 G CA -0.853 44.102 45.100 -0.242 0.000 0.791 140 G HN 0.657 nan 8.290 nan 0.000 0.505 141 W N 1.211 122.534 121.300 0.038 0.000 3.102 141 W HA 0.369 5.027 4.660 -0.005 0.000 0.401 141 W C 1.057 177.595 176.519 0.031 0.000 1.070 141 W CA -0.174 57.185 57.345 0.023 0.000 1.921 141 W CB 0.836 30.312 29.460 0.027 0.000 1.118 141 W HN 0.801 nan 8.180 nan 0.000 0.647 142 G N 1.343 110.259 108.800 0.193 0.000 2.611 142 G HA2 0.012 3.970 3.960 -0.004 0.000 0.273 142 G HA3 0.012 3.970 3.960 -0.004 0.000 0.273 142 G C 0.341 175.305 174.900 0.107 0.000 1.305 142 G CA -0.481 44.703 45.100 0.141 0.000 1.010 142 G HN -0.107 nan 8.290 nan 0.000 0.509 143 N N -0.727 118.024 118.700 0.086 0.000 2.374 143 N HA 0.006 4.743 4.740 -0.004 0.000 0.241 143 N C 1.304 176.851 175.510 0.061 0.000 1.262 143 N CA -0.084 53.007 53.050 0.069 0.000 0.880 143 N CB 1.038 39.560 38.487 0.059 0.000 1.105 143 N HN 0.316 nan 8.380 nan 0.000 0.438 144 L N 0.186 121.440 121.223 0.053 0.000 2.558 144 L HA 0.169 4.507 4.340 -0.004 0.000 0.225 144 L C 0.563 177.458 176.870 0.042 0.000 1.128 144 L CA 0.763 55.630 54.840 0.046 0.000 0.868 144 L CB -0.055 42.028 42.059 0.040 0.000 1.006 144 L HN 0.375 nan 8.230 nan 0.000 0.454 145 K N -1.102 119.324 120.400 0.042 0.000 2.607 145 K HA 0.098 4.416 4.320 -0.004 0.000 0.287 145 K C 0.140 176.764 176.600 0.039 0.000 0.996 145 K CA -0.535 55.775 56.287 0.038 0.000 0.876 145 K CB 2.308 34.827 32.500 0.032 0.000 1.496 145 K HN -0.250 nan 8.250 nan 0.000 0.415 146 E N 0.540 120.763 120.200 0.037 0.000 2.077 146 E HA -0.116 4.231 4.350 -0.004 0.000 0.193 146 E C 0.541 177.160 176.600 0.033 0.000 0.989 146 E CA 1.696 58.119 56.400 0.038 0.000 0.800 146 E CB 0.245 29.966 29.700 0.035 0.000 0.746 146 E HN 0.635 nan 8.360 nan 0.000 0.452 151 Q N 1.401 121.231 119.800 0.049 0.000 2.235 151 Q HA 0.614 4.952 4.340 -0.004 0.000 0.256 151 Q C -2.110 173.931 176.000 0.069 0.000 0.951 151 Q CA -1.582 54.261 55.803 0.067 0.000 0.890 151 Q CB 2.346 31.123 28.738 0.066 0.000 1.279 151 Q HN 0.294 nan 8.270 nan 0.000 0.444 152 P HA 0.120 nan 4.420 nan 0.000 0.284 152 P C -0.319 177.037 177.300 0.094 0.000 1.258 152 P CA -0.384 62.765 63.100 0.082 0.000 0.824 152 P CB 1.634 33.383 31.700 0.081 0.000 1.038 153 S N 0.793 116.528 115.700 0.059 0.000 2.446 153 S HA 0.075 4.542 4.470 -0.004 0.000 0.225 153 S C 1.042 175.668 174.600 0.043 0.000 1.016 153 S CA 0.561 58.788 58.200 0.045 0.000 0.943 153 S CB -0.807 62.410 63.200 0.028 0.000 0.786 153 S HN 0.512 nan 8.310 nan 0.000 0.508 154 V N -1.404 118.520 119.914 0.016 0.000 3.040 154 V HA 0.718 4.836 4.120 -0.004 0.000 0.312 154 V C -0.277 175.777 176.094 -0.067 0.000 1.115 154 V CA -1.635 60.595 62.300 -0.116 0.000 0.998 154 V CB 1.236 32.793 31.823 -0.443 0.000 1.042 154 V HN 0.260 nan 8.190 nan 0.000 0.433 155 L N 3.000 124.118 121.223 -0.174 0.000 2.615 155 L HA 0.211 4.548 4.340 -0.004 0.000 0.284 155 L C 0.261 176.922 176.870 -0.348 0.000 1.237 155 L CA 1.303 55.780 54.840 -0.606 0.000 0.905 155 L CB -0.136 41.514 42.059 -0.683 0.000 1.149 155 L HN 0.864 nan 8.230 nan 0.000 0.499 156 Q N 3.768 123.371 119.800 -0.329 0.000 2.257 156 Q HA 0.651 4.988 4.340 -0.004 0.000 0.262 156 Q C -1.032 174.874 176.000 -0.157 0.000 0.997 156 Q CA -0.527 55.178 55.803 -0.163 0.000 0.873 156 Q CB 2.287 30.974 28.738 -0.086 0.000 1.312 156 Q HN 0.587 nan 8.270 nan 0.000 0.450 157 V N 0.755 120.617 119.914 -0.086 0.000 2.971 157 V HA 0.805 4.922 4.120 -0.004 0.000 0.309 157 V C -1.645 174.438 176.094 -0.018 0.000 1.130 157 V CA -0.644 61.616 62.300 -0.068 0.000 0.964 157 V CB 2.430 34.205 31.823 -0.079 0.000 1.029 157 V HN 0.533 nan 8.190 nan 0.000 0.427 158 V N 5.391 125.303 119.914 -0.003 0.000 3.000 158 V HA 0.650 4.768 4.120 -0.004 0.000 0.300 158 V C -1.458 174.648 176.094 0.021 0.000 1.251 158 V CA -0.667 61.653 62.300 0.034 0.000 0.972 158 V CB 2.699 34.563 31.823 0.068 0.000 1.065 158 V HN 1.009 nan 8.190 nan 0.000 0.431 159 N N 5.297 124.026 118.700 0.048 0.000 2.430 159 N HA 0.766 5.504 4.740 -0.004 0.000 0.292 159 N C -1.207 174.316 175.510 0.023 0.000 1.051 159 N CA -0.215 52.844 53.050 0.014 0.000 0.917 159 N CB 1.980 40.495 38.487 0.046 0.000 1.164 159 N HN 0.606 nan 8.380 nan 0.000 0.484 160 L N 2.027 123.213 121.223 -0.062 0.000 2.409 160 L HA 0.575 4.912 4.340 -0.004 0.000 0.262 160 L C -2.470 174.317 176.870 -0.139 0.000 0.992 160 L CA -1.864 52.873 54.840 -0.172 0.000 0.817 160 L CB 3.256 45.296 42.059 -0.031 0.000 1.350 160 L HN 0.269 nan 8.230 nan 0.000 0.411 161 P HA 0.308 nan 4.420 nan 0.000 0.286 161 P C -0.659 176.594 177.300 -0.079 0.000 1.261 161 P CA -0.357 62.658 63.100 -0.141 0.000 0.821 161 P CB 1.371 32.961 31.700 -0.185 0.000 1.013 162 I N 1.928 122.467 120.570 -0.051 0.000 2.634 162 I HA 0.114 4.282 4.170 -0.004 0.000 0.284 162 I C 0.625 176.641 176.117 -0.169 0.000 1.124 162 I CA -0.296 60.924 61.300 -0.133 0.000 1.417 162 I CB 0.714 38.587 38.000 -0.212 0.000 1.396 162 I HN 0.048 nan 8.210 nan 0.000 0.571 163 V N 5.241 125.025 119.914 -0.216 0.000 2.630 163 V HA 0.187 4.304 4.120 -0.004 0.000 0.305 163 V C -0.208 175.747 176.094 -0.233 0.000 1.046 163 V CA -0.877 61.254 62.300 -0.281 0.000 0.934 163 V CB 1.847 33.340 31.823 -0.551 0.000 1.003 163 V HN 0.667 nan 8.190 nan 0.000 0.451 164 E N 2.211 122.291 120.200 -0.199 0.000 2.414 164 E HA 0.101 4.449 4.350 -0.004 0.000 0.263 164 E C 1.012 177.543 176.600 -0.116 0.000 1.000 164 E CA 0.045 56.362 56.400 -0.138 0.000 0.914 164 E CB 0.376 30.013 29.700 -0.106 0.000 0.948 164 E HN 0.502 nan 8.360 nan 0.000 0.444 165 R N 3.962 124.426 120.500 -0.059 0.000 2.096 165 R HA -0.152 4.186 4.340 -0.004 0.000 0.240 165 R C -0.819 175.485 176.300 0.007 0.000 1.139 165 R CA 1.672 57.769 56.100 -0.004 0.000 0.952 165 R CB -0.919 29.399 30.300 0.030 0.000 0.854 165 R HN 0.457 nan 8.270 nan 0.000 0.436 166 P HA -0.119 nan 4.420 nan 0.000 0.218 166 P C 1.089 178.396 177.300 0.012 0.000 1.148 166 P CA 1.069 64.176 63.100 0.011 0.000 0.822 166 P CB 0.104 31.805 31.700 0.002 0.000 0.784 167 V N -1.254 118.641 119.914 -0.033 0.000 2.591 167 V HA -0.202 3.915 4.120 -0.004 0.000 0.249 167 V C 2.420 178.485 176.094 -0.048 0.000 1.053 167 V CA 1.582 63.855 62.300 -0.045 0.000 1.068 167 V CB -1.375 30.372 31.823 -0.127 0.000 0.689 167 V HN 0.208 nan 8.190 nan 0.000 0.462 168 c N 0.077 118.629 118.600 -0.080 0.000 2.453 168 c HA -0.118 4.450 4.570 -0.004 0.000 0.277 168 c C 2.746 176.986 174.090 0.250 0.000 1.262 168 c CA 0.821 57.175 56.329 0.043 0.000 1.718 168 c CB -0.868 41.681 42.510 0.065 0.000 2.031 168 c HN 0.526 nan 8.230 nan 0.000 0.480 169 K N 0.650 121.151 120.400 0.168 0.000 2.097 169 K HA -0.119 4.198 4.320 -0.004 0.000 0.205 169 K C 1.316 177.997 176.600 0.134 0.000 1.050 169 K CA 1.272 57.651 56.287 0.152 0.000 0.938 169 K CB -0.230 32.331 32.500 0.101 0.000 0.718 169 K HN 0.474 nan 8.250 nan 0.000 0.442 170 D N 0.185 120.656 120.400 0.118 0.000 2.347 170 D HA -0.064 4.574 4.640 -0.004 0.000 0.215 170 D C 1.688 178.076 176.300 0.147 0.000 0.976 170 D CA 0.861 54.926 54.000 0.110 0.000 0.884 170 D CB 0.168 41.020 40.800 0.087 0.000 0.915 170 D HN 0.179 nan 8.370 nan 0.000 0.526 171 S N -1.349 114.481 115.700 0.216 0.000 2.558 171 S HA 0.037 4.504 4.470 -0.004 0.000 0.217 171 S C 0.948 175.682 174.600 0.224 0.000 0.975 171 S CA -0.017 58.342 58.200 0.264 0.000 0.912 171 S CB 0.481 63.961 63.200 0.465 0.000 0.776 171 S HN 0.072 nan 8.310 nan 0.000 0.526 172 T N -0.118 114.556 114.554 0.200 0.000 2.843 172 T HA 0.483 4.830 4.350 -0.004 0.000 0.302 172 T C -0.171 174.588 174.700 0.098 0.000 1.232 172 T CA -0.816 61.380 62.100 0.160 0.000 1.009 172 T CB 1.429 70.421 68.868 0.207 0.000 1.254 172 T HN -0.046 nan 8.240 nan 0.000 0.504 173 R N 1.459 121.997 120.500 0.062 0.000 2.300 173 R HA 0.326 4.663 4.340 -0.004 0.000 0.199 173 R C 0.396 176.691 176.300 -0.008 0.000 0.920 173 R CA 0.071 56.186 56.100 0.025 0.000 1.046 173 R CB -0.362 29.945 30.300 0.012 0.000 0.984 173 R HN 0.581 nan 8.270 nan 0.000 0.493 174 I N 1.788 122.348 120.570 -0.018 0.000 2.519 174 I HA 0.102 4.269 4.170 -0.004 0.000 0.287 174 I C 1.017 177.093 176.117 -0.068 0.000 1.047 174 I CA -0.443 60.796 61.300 -0.101 0.000 1.381 174 I CB 0.687 38.551 38.000 -0.226 0.000 1.417 174 I HN -0.181 nan 8.210 nan 0.000 0.540 175 R N 6.155 126.597 120.500 -0.097 0.000 2.489 175 R HA 0.244 4.581 4.340 -0.004 0.000 0.287 175 R C -0.965 175.321 176.300 -0.024 0.000 1.053 175 R CA -0.200 55.869 56.100 -0.052 0.000 1.036 175 R CB 0.404 30.664 30.300 -0.066 0.000 0.966 175 R HN 0.439 nan 8.270 nan 0.000 0.432 176 I N 4.942 125.535 120.570 0.038 0.000 2.339 176 I HA 0.164 4.332 4.170 -0.004 0.000 0.290 176 I C 0.735 176.911 176.117 0.098 0.000 0.994 176 I CA -0.357 61.006 61.300 0.105 0.000 1.191 176 I CB 1.035 39.143 38.000 0.180 0.000 1.343 176 I HN 0.787 nan 8.210 nan 0.000 0.458 177 T N 0.601 115.219 114.554 0.106 0.000 2.912 177 T HA 0.319 4.667 4.350 -0.004 0.000 0.280 177 T C 0.683 175.447 174.700 0.107 0.000 0.989 177 T CA -0.587 61.559 62.100 0.076 0.000 0.995 177 T CB 1.623 70.515 68.868 0.041 0.000 1.077 177 T HN 0.419 nan 8.240 nan 0.000 0.531 178 D N 0.440 120.882 120.400 0.069 0.000 2.350 178 D HA -0.027 4.611 4.640 -0.004 0.000 0.216 178 D C 1.031 177.372 176.300 0.068 0.000 0.968 178 D CA 0.594 54.633 54.000 0.065 0.000 0.894 178 D CB -0.152 40.657 40.800 0.014 0.000 0.909 178 D HN 0.472 nan 8.370 nan 0.000 0.520 179 N N -0.054 118.694 118.700 0.080 0.000 2.370 179 N HA 0.087 4.825 4.740 -0.004 0.000 0.198 179 N C 0.113 175.755 175.510 0.220 0.000 1.156 179 N CA 0.239 53.352 53.050 0.106 0.000 0.839 179 N CB 0.464 38.966 38.487 0.025 0.000 0.989 179 N HN 0.290 nan 8.380 nan 0.000 0.468 180 M N 0.005 119.763 119.600 0.263 0.000 2.593 180 M HA 0.484 4.961 4.480 -0.004 0.000 0.290 180 M C -1.179 175.313 176.300 0.319 0.000 1.244 180 M CA -1.069 54.382 55.300 0.252 0.000 0.857 180 M CB 2.567 35.350 32.600 0.306 0.000 1.738 180 M HN -0.070 nan 8.290 nan 0.000 0.461 181 F N -0.078 119.953 119.950 0.135 0.000 2.662 181 F HA 0.908 5.433 4.527 -0.003 0.000 0.312 181 F C -1.142 174.542 175.800 -0.193 0.000 1.113 181 F CA -1.606 56.375 58.000 -0.031 0.000 0.951 181 F CB 0.845 39.748 39.000 -0.161 0.000 1.344 181 F HN 0.879 nan 8.300 nan 0.000 0.462 182 c N 1.606 120.140 118.600 -0.111 0.000 2.779 182 c HA 1.031 5.599 4.570 -0.004 0.000 0.314 182 c C -0.608 173.367 174.090 -0.191 0.000 1.231 182 c CA -0.069 55.956 56.329 -0.506 0.000 1.652 182 c CB 0.784 42.571 42.510 -1.206 0.000 2.198 182 c HN 1.596 nan 8.230 nan 0.000 0.483 183 A N 1.404 124.149 122.820 -0.125 0.000 2.486 183 A HA 0.747 5.064 4.320 -0.004 0.000 0.300 183 A C -1.559 176.078 177.584 0.088 0.000 1.048 183 A CA -0.457 51.557 52.037 -0.038 0.000 0.696 183 A CB 0.691 19.669 19.000 -0.038 0.000 1.278 183 A HN 0.900 nan 8.150 nan 0.000 0.405 184 Y N 1.499 121.901 120.300 0.170 0.000 2.359 184 Y HA 0.192 4.740 4.550 -0.004 0.000 0.330 184 Y C 1.594 177.594 175.900 0.167 0.000 1.143 184 Y CA 0.244 58.431 58.100 0.144 0.000 1.318 184 Y CB 1.004 39.512 38.460 0.079 0.000 1.234 184 Y HN 0.763 nan 8.280 nan 0.000 0.522 185 K N 1.960 122.574 120.400 0.357 0.000 2.362 185 K HA -0.097 4.220 4.320 -0.004 0.000 0.200 185 K C 0.319 177.011 176.600 0.153 0.000 1.046 185 K CA 0.476 56.935 56.287 0.288 0.000 0.952 185 K CB -0.077 32.568 32.500 0.241 0.000 0.753 185 K HN 0.670 nan 8.250 nan 0.000 0.466 186 K N 0.763 120.965 120.400 -0.329 0.000 2.355 186 K HA -0.276 4.041 4.320 -0.004 0.000 0.431 186 K C 0.187 176.581 176.600 -0.344 0.000 1.858 186 K CA 1.386 57.381 56.287 -0.487 0.000 1.425 186 K CB -0.091 31.819 32.500 -0.984 0.000 1.203 186 K HN 0.372 nan 8.250 nan 0.000 0.676 187 R N -0.800 119.624 120.500 -0.127 0.000 2.962 187 R HA 0.807 5.144 4.340 -0.004 0.000 0.256 187 R C -0.458 175.992 176.300 0.249 0.000 1.199 187 R CA -0.728 55.455 56.100 0.138 0.000 1.012 187 R CB 1.752 32.089 30.300 0.062 0.000 1.289 187 R HN 0.893 nan 8.270 nan 0.000 0.462 188 G N 0.185 109.109 108.800 0.206 0.000 2.316 188 G HA2 0.320 4.277 3.960 -0.004 0.000 0.468 188 G HA3 0.320 4.277 3.960 -0.004 0.000 0.468 188 G C -2.133 172.857 174.900 0.151 0.000 1.523 188 G CA -0.173 45.032 45.100 0.176 0.000 0.972 188 G HN 0.776 nan 8.290 nan 0.000 0.667 189 D N -0.858 119.616 120.400 0.123 0.000 2.742 189 D HA 0.717 5.355 4.640 -0.004 0.000 0.262 189 D C 0.217 176.585 176.300 0.114 0.000 1.240 189 D CA 0.663 54.735 54.000 0.121 0.000 0.752 189 D CB 1.452 42.301 40.800 0.082 0.000 1.290 189 D HN 1.237 nan 8.370 nan 0.000 0.420 190 A N 0.181 123.074 122.820 0.121 0.000 2.246 190 A HA 0.765 5.082 4.320 -0.004 0.000 0.291 190 A C 0.018 177.640 177.584 0.065 0.000 1.103 190 A CA -0.163 51.934 52.037 0.099 0.000 0.844 190 A CB 0.803 19.864 19.000 0.101 0.000 1.136 190 A HN 0.687 nan 8.150 nan 0.000 0.500 191 c N -1.355 117.286 118.600 0.068 0.000 3.311 191 c HA 0.555 5.122 4.570 -0.004 0.000 0.366 191 c C -0.128 174.011 174.090 0.082 0.000 1.694 191 c CA -0.498 55.872 56.329 0.068 0.000 1.244 191 c CB 0.890 43.440 42.510 0.065 0.000 2.038 191 c HN 1.005 nan 8.230 nan 0.000 0.436 192 E N -0.004 120.246 120.200 0.083 0.000 2.480 192 E HA 0.374 4.722 4.350 -0.004 0.000 0.258 192 E C 0.964 177.621 176.600 0.095 0.000 0.984 192 E CA 1.535 57.990 56.400 0.092 0.000 0.930 192 E CB 0.101 29.848 29.700 0.078 0.000 0.936 192 E HN 1.242 nan 8.360 nan 0.000 0.466 193 G N 4.403 113.267 108.800 0.107 0.000 2.238 193 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.217 193 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.217 193 G C 0.642 175.623 174.900 0.136 0.000 0.996 193 G CA 0.216 45.383 45.100 0.112 0.000 0.632 193 G HN 0.655 nan 8.290 nan 0.000 0.503 194 D N 1.113 121.587 120.400 0.123 0.000 2.346 194 D HA 0.384 5.022 4.640 -0.004 0.000 0.206 194 D C 1.830 178.202 176.300 0.120 0.000 1.001 194 D CA 0.877 54.950 54.000 0.121 0.000 0.871 194 D CB 0.034 40.895 40.800 0.101 0.000 0.943 194 D HN 0.833 nan 8.370 nan 0.000 0.518 195 A N -0.036 122.854 122.820 0.117 0.000 2.555 195 A HA 0.365 4.683 4.320 -0.004 0.000 0.233 195 A C 1.635 179.260 177.584 0.067 0.000 1.060 195 A CA 1.060 53.159 52.037 0.105 0.000 0.759 195 A CB 0.005 19.083 19.000 0.131 0.000 0.995 195 A HN 0.375 nan 8.150 nan 0.000 0.506 196 G N 1.062 109.904 108.800 0.070 0.000 2.299 196 G HA2 -0.023 3.934 3.960 -0.004 0.000 0.237 196 G HA3 -0.023 3.934 3.960 -0.004 0.000 0.237 196 G C 1.136 176.124 174.900 0.147 0.000 1.027 196 G CA 0.545 45.696 45.100 0.085 0.000 0.619 196 G HN 2.131 nan 8.290 nan 0.000 0.513 197 G N 1.486 110.382 108.800 0.159 0.000 2.664 197 G HA2 0.506 4.464 3.960 -0.004 0.000 0.242 197 G HA3 0.506 4.464 3.960 -0.004 0.000 0.242 197 G C -1.892 173.141 174.900 0.223 0.000 1.225 197 G CA 0.165 45.373 45.100 0.179 0.000 0.849 197 G HN 0.477 nan 8.290 nan 0.000 0.581 198 P HA 0.340 nan 4.420 nan 0.000 0.293 198 P C -1.475 175.999 177.300 0.290 0.000 1.291 198 P CA -0.681 62.572 63.100 0.256 0.000 0.867 198 P CB 1.733 33.557 31.700 0.208 0.000 1.074 199 F N 4.334 124.388 119.950 0.173 0.000 2.325 199 F HA 0.365 4.890 4.527 -0.004 0.000 0.369 199 F C -0.476 175.392 175.800 0.113 0.000 1.095 199 F CA -0.693 57.373 58.000 0.112 0.000 1.082 199 F CB 0.541 39.552 39.000 0.018 0.000 1.289 199 F HN 0.138 nan 8.300 nan 0.000 0.462 200 V N 4.005 123.881 119.914 -0.063 0.000 2.975 200 V HA 0.707 4.824 4.120 -0.004 0.000 0.318 200 V C -0.518 175.617 176.094 0.068 0.000 1.077 200 V CA -0.910 61.439 62.300 0.082 0.000 1.000 200 V CB 2.030 33.940 31.823 0.146 0.000 1.066 200 V HN 0.791 nan 8.190 nan 0.000 0.452 201 M N 1.984 121.702 119.600 0.196 0.000 2.378 201 M HA 0.474 4.952 4.480 -0.004 0.000 0.289 201 M C -0.982 175.272 176.300 -0.078 0.000 1.136 201 M CA -0.484 54.853 55.300 0.062 0.000 0.917 201 M CB 2.683 35.286 32.600 0.005 0.000 1.669 201 M HN 0.801 nan 8.290 nan 0.000 0.461 202 K N 1.408 121.529 120.400 -0.465 0.000 2.262 202 K HA 0.368 4.686 4.320 -0.004 0.000 0.282 202 K C 0.275 176.625 176.600 -0.417 0.000 1.066 202 K CA -0.100 55.700 56.287 -0.813 0.000 0.901 202 K CB 1.416 33.098 32.500 -1.363 0.000 1.089 202 K HN 0.730 nan 8.250 nan 0.000 0.476 203 S N 3.756 119.303 115.700 -0.254 0.000 2.163 203 S HA -0.141 4.326 4.470 -0.004 0.000 0.151 203 S C 0.726 175.205 174.600 -0.202 0.000 1.382 203 S CA 1.233 59.318 58.200 -0.193 0.000 2.383 203 S CB -0.240 62.916 63.200 -0.074 0.000 0.325 203 S HN 1.016 nan 8.310 nan 0.000 0.349 204 N N 2.010 120.692 118.700 -0.029 0.000 2.048 204 N HA -0.337 4.401 4.740 -0.004 0.000 0.229 204 N C 0.343 175.840 175.510 -0.023 0.000 1.384 204 N CA 1.723 54.770 53.050 -0.005 0.000 0.812 204 N CB -2.364 36.147 38.487 0.041 0.000 1.303 204 N HN 0.769 nan 8.380 nan 0.000 0.639 205 N N -1.913 116.745 118.700 -0.070 0.000 2.828 205 N HA -0.254 4.483 4.740 -0.004 0.000 0.248 205 N C -1.068 174.351 175.510 -0.152 0.000 1.044 205 N CA 1.036 54.013 53.050 -0.123 0.000 0.851 205 N CB -0.425 38.017 38.487 -0.075 0.000 1.136 205 N HN 0.605 nan 8.380 nan 0.000 0.572 206 R N -0.535 119.915 120.500 -0.084 0.000 2.532 206 R HA 0.250 4.588 4.340 -0.004 0.000 0.272 206 R C -0.527 175.677 176.300 -0.160 0.000 1.032 206 R CA -0.302 55.746 56.100 -0.085 0.000 1.089 206 R CB 0.488 30.731 30.300 -0.095 0.000 1.098 206 R HN 0.075 nan 8.270 nan 0.000 0.526 207 W N 1.358 122.582 121.300 -0.126 0.000 2.351 207 W HA 0.278 4.936 4.660 -0.004 0.000 0.311 207 W C -0.441 175.852 176.519 -0.376 0.000 1.168 207 W CA -0.036 57.197 57.345 -0.188 0.000 1.200 207 W CB 0.502 29.777 29.460 -0.308 0.000 1.221 207 W HN 0.401 nan 8.180 nan 0.000 0.519 208 Y N 1.375 121.660 120.300 -0.025 0.000 2.409 208 Y HA 0.213 4.761 4.550 -0.004 0.000 0.343 208 Y C 0.169 176.048 175.900 -0.034 0.000 0.973 208 Y CA -1.313 56.751 58.100 -0.061 0.000 1.064 208 Y CB 1.880 40.314 38.460 -0.044 0.000 1.207 208 Y HN 0.306 nan 8.280 nan 0.000 0.452 209 Q N 3.546 123.401 119.800 0.092 0.000 2.377 209 Q HA 0.204 4.541 4.340 -0.004 0.000 0.249 209 Q C -0.084 176.051 176.000 0.225 0.000 1.005 209 Q CA -0.444 55.431 55.803 0.120 0.000 0.912 209 Q CB 0.667 29.437 28.738 0.053 0.000 1.223 209 Q HN 0.768 nan 8.270 nan 0.000 0.459 210 M N 2.081 121.851 119.600 0.283 0.000 2.501 210 M HA 0.298 4.775 4.480 -0.004 0.000 0.261 210 M C 0.697 177.213 176.300 0.360 0.000 1.129 210 M CA 0.562 56.009 55.300 0.245 0.000 1.126 210 M CB 0.217 32.886 32.600 0.115 0.000 1.359 210 M HN 0.606 nan 8.290 nan 0.000 0.471 211 G N 0.203 109.280 108.800 0.460 0.000 2.682 211 G HA2 0.710 4.668 3.960 -0.004 0.000 0.290 211 G HA3 0.710 4.668 3.960 -0.004 0.000 0.290 211 G C -1.564 173.551 174.900 0.359 0.000 1.425 211 G CA -0.645 44.699 45.100 0.407 0.000 0.807 211 G HN 0.116 nan 8.290 nan 0.000 0.482 212 I N 0.512 121.247 120.570 0.276 0.000 2.465 212 I HA 0.296 4.464 4.170 -0.004 0.000 0.291 212 I C 0.089 176.333 176.117 0.211 0.000 1.014 212 I CA -1.100 60.352 61.300 0.254 0.000 1.093 212 I CB 2.307 40.418 38.000 0.186 0.000 1.267 212 I HN 0.142 nan 8.210 nan 0.000 0.431 213 V N 5.042 125.083 119.914 0.212 0.000 2.509 213 V HA -0.040 4.077 4.120 -0.004 0.000 0.297 213 V C 0.833 176.921 176.094 -0.009 0.000 1.014 213 V CA 0.858 63.147 62.300 -0.019 0.000 1.127 213 V CB 0.858 32.726 31.823 0.075 0.000 0.925 213 V HN 0.982 nan 8.190 nan 0.000 0.480 214 S N 5.019 120.638 115.700 -0.136 0.000 3.142 214 S HA 0.362 4.830 4.470 -0.004 0.000 0.223 214 S C -0.011 174.738 174.600 0.248 0.000 0.939 214 S CA 0.082 58.375 58.200 0.156 0.000 0.826 214 S CB 0.494 63.811 63.200 0.195 0.000 0.823 214 S HN 0.879 nan 8.310 nan 0.000 0.612 215 W N -0.136 121.121 121.300 -0.071 0.000 2.874 215 W HA 0.638 5.296 4.660 -0.002 0.000 0.403 215 W C -0.377 176.159 176.519 0.028 0.000 1.144 215 W CA -0.393 56.921 57.345 -0.051 0.000 1.175 215 W CB 0.273 29.672 29.460 -0.102 0.000 1.483 215 W HN 0.591 nan 8.180 nan 0.000 0.591 216 G N 0.108 109.147 108.800 0.398 0.000 2.342 216 G HA2 0.425 4.382 3.960 -0.004 0.000 0.297 216 G HA3 0.425 4.382 3.960 -0.004 0.000 0.297 216 G C -2.089 173.045 174.900 0.390 0.000 1.313 216 G CA -0.859 44.388 45.100 0.245 0.000 0.830 216 G HN 0.517 nan 8.290 nan 0.000 0.506 220 c N 0.765 119.395 118.600 0.050 0.000 3.359 220 c HA 0.815 5.383 4.570 -0.004 0.000 0.194 220 c C 0.278 174.389 174.090 0.035 0.000 1.659 220 c CA -0.496 55.860 56.329 0.045 0.000 1.338 220 c CB -1.500 41.040 42.510 0.049 0.000 2.109 220 c HN 0.594 nan 8.230 nan 0.000 0.518 221 R N 0.224 120.717 120.500 -0.010 0.000 2.833 221 R HA 0.164 4.502 4.340 -0.004 0.000 0.259 221 R C -2.059 174.207 176.300 -0.057 0.000 1.047 221 R CA -0.710 55.379 56.100 -0.018 0.000 0.916 221 R CB 0.739 31.037 30.300 -0.005 0.000 1.259 221 R HN 0.226 nan 8.270 nan 0.000 0.482 222 D N 0.813 121.187 120.400 -0.043 0.000 2.417 222 D HA 0.229 4.867 4.640 -0.004 0.000 0.250 222 D C 1.273 177.519 176.300 -0.089 0.000 1.166 222 D CA 1.853 55.817 54.000 -0.060 0.000 0.881 222 D CB 1.280 42.064 40.800 -0.025 0.000 1.164 222 D HN 0.792 nan 8.370 nan 0.000 0.467 223 G N 1.900 110.600 108.800 -0.166 0.000 2.176 223 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.253 223 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.253 223 G C 0.386 175.113 174.900 -0.288 0.000 0.979 223 G CA 0.055 45.052 45.100 -0.172 0.000 0.641 223 G HN 0.411 nan 8.290 nan 0.000 0.530 224 K N -0.579 119.593 120.400 -0.380 0.000 2.258 224 K HA 0.819 5.136 4.320 -0.004 0.000 0.236 224 K C -0.778 175.449 176.600 -0.622 0.000 1.008 224 K CA -0.706 55.407 56.287 -0.290 0.000 0.869 224 K CB 1.403 33.867 32.500 -0.061 0.000 1.171 224 K HN 0.223 nan 8.250 nan 0.000 0.447 225 Y N -1.559 118.749 120.300 0.013 0.000 2.553 225 Y HA 0.420 4.967 4.550 -0.004 0.000 0.347 225 Y C 0.713 176.451 175.900 -0.270 0.000 1.019 225 Y CA -1.200 56.816 58.100 -0.141 0.000 1.032 225 Y CB 1.973 40.271 38.460 -0.271 0.000 1.284 225 Y HN 0.694 nan 8.280 nan 0.000 0.466 226 G N 1.040 109.777 108.800 -0.105 0.000 2.467 226 G HA2 0.446 4.403 3.960 -0.004 0.000 0.257 226 G HA3 0.446 4.403 3.960 -0.004 0.000 0.257 226 G C -1.462 173.034 174.900 -0.673 0.000 1.227 226 G CA -0.111 44.836 45.100 -0.256 0.000 0.835 226 G HN 0.340 nan 8.290 nan 0.000 0.556 227 F N 0.262 119.698 119.950 -0.857 0.000 2.469 227 F HA 0.549 5.075 4.527 -0.003 0.000 0.332 227 F C -0.501 174.643 175.800 -1.093 0.000 1.103 227 F CA -0.413 57.000 58.000 -0.978 0.000 0.979 227 F CB 2.137 40.150 39.000 -1.645 0.000 1.137 227 F HN 0.326 nan 8.300 nan 0.000 0.463 228 Y N 0.021 119.928 120.300 -0.654 0.000 2.499 228 Y HA 0.442 4.990 4.550 -0.003 0.000 0.347 228 Y C 0.190 175.794 175.900 -0.492 0.000 0.987 228 Y CA -1.416 56.279 58.100 -0.676 0.000 1.044 228 Y CB 1.647 39.329 38.460 -1.297 0.000 1.245 228 Y HN 0.395 nan 8.280 nan 0.000 0.461 229 T N 2.360 116.881 114.554 -0.055 0.000 2.901 229 T HA -0.008 4.339 4.350 -0.004 0.000 0.301 229 T C -0.297 174.496 174.700 0.156 0.000 1.012 229 T CA -0.147 62.001 62.100 0.080 0.000 1.135 229 T CB -0.093 68.848 68.868 0.122 0.000 0.936 229 T HN 0.457 nan 8.240 nan 0.000 0.539 230 H N 4.423 123.592 119.070 0.164 0.000 3.109 230 H HA 0.194 4.747 4.556 -0.004 0.000 0.266 230 H C 1.059 176.536 175.328 0.248 0.000 1.334 230 H CA -0.592 55.641 56.048 0.309 0.000 1.456 230 H CB -0.138 29.798 29.762 0.290 0.000 1.587 230 H HN 0.383 nan 8.280 nan 0.000 0.500 231 V N 5.776 125.951 119.914 0.434 0.000 2.252 231 V HA -0.317 3.801 4.120 -0.004 0.000 0.249 231 V C 2.247 178.563 176.094 0.371 0.000 1.056 231 V CA 2.079 64.594 62.300 0.358 0.000 1.022 231 V CB -0.942 31.066 31.823 0.309 0.000 0.641 231 V HN 0.609 nan 8.190 nan 0.000 0.445 232 F N 1.335 121.501 119.950 0.360 0.000 2.126 232 F HA -0.194 4.331 4.527 -0.004 0.000 0.299 232 F C 2.499 178.412 175.800 0.188 0.000 1.096 232 F CA 1.765 59.922 58.000 0.262 0.000 1.255 232 F CB -0.351 38.804 39.000 0.258 0.000 0.997 232 F HN -0.029 nan 8.300 nan 0.000 0.479 233 R N -0.113 120.396 120.500 0.014 0.000 2.285 233 R HA -0.006 4.332 4.340 -0.004 0.000 0.213 233 R C 1.165 177.390 176.300 -0.126 0.000 1.068 233 R CA 0.889 56.852 56.100 -0.229 0.000 1.004 233 R CB -0.226 29.880 30.300 -0.324 0.000 0.873 233 R HN 0.373 nan 8.270 nan 0.000 0.467 234 L N -0.624 120.598 121.223 -0.000 0.000 2.959 234 L HA 0.169 4.507 4.340 -0.004 0.000 0.259 234 L C 1.698 178.677 176.870 0.181 0.000 1.185 234 L CA -0.128 54.791 54.840 0.133 0.000 0.998 234 L CB 0.264 42.435 42.059 0.188 0.000 1.337 234 L HN -0.045 nan 8.230 nan 0.000 0.555 235 K N 0.779 121.169 120.400 -0.016 0.000 2.097 235 K HA -0.177 4.140 4.320 -0.004 0.000 0.206 235 K C 2.159 178.743 176.600 -0.027 0.000 1.049 235 K CA 1.072 57.342 56.287 -0.028 0.000 0.933 235 K CB 0.240 32.648 32.500 -0.154 0.000 0.717 235 K HN 0.049 nan 8.250 nan 0.000 0.442 236 K N 0.293 120.668 120.400 -0.040 0.000 2.032 236 K HA -0.211 4.107 4.320 -0.004 0.000 0.209 236 K C 1.821 178.434 176.600 0.022 0.000 1.048 236 K CA 1.734 58.010 56.287 -0.018 0.000 0.927 236 K CB -0.556 31.941 32.500 -0.006 0.000 0.712 236 K HN 0.360 nan 8.250 nan 0.000 0.441 237 W N 1.598 122.867 121.300 -0.051 0.000 2.358 237 W HA -0.138 4.521 4.660 -0.003 0.000 0.303 237 W C 1.758 178.227 176.519 -0.082 0.000 1.208 237 W CA 1.385 58.694 57.345 -0.061 0.000 1.274 237 W CB -0.372 29.069 29.460 -0.033 0.000 1.138 237 W HN -0.003 nan 8.180 nan 0.000 0.515 238 I N 0.594 121.042 120.570 -0.204 0.000 2.208 238 I HA -0.373 3.795 4.170 -0.004 0.000 0.245 238 I C 2.731 178.527 176.117 -0.536 0.000 1.097 238 I CA 2.002 62.990 61.300 -0.520 0.000 1.363 238 I CB -0.786 37.125 38.000 -0.147 0.000 1.051 238 I HN 0.184 nan 8.210 nan 0.000 0.413 239 Q N 1.346 120.953 119.800 -0.321 0.000 2.084 239 Q HA -0.231 4.107 4.340 -0.004 0.000 0.202 239 Q C 2.159 177.973 176.000 -0.310 0.000 0.978 239 Q CA 1.556 57.195 55.803 -0.274 0.000 0.844 239 Q CB 0.104 28.748 28.738 -0.156 0.000 0.898 239 Q HN 0.447 nan 8.270 nan 0.000 0.426 240 K N -0.443 119.770 120.400 -0.312 0.000 2.097 240 K HA -0.104 4.213 4.320 -0.004 0.000 0.206 240 K C 2.058 178.453 176.600 -0.342 0.000 1.049 240 K CA 1.384 57.507 56.287 -0.275 0.000 0.933 240 K CB 0.038 32.420 32.500 -0.196 0.000 0.717 240 K HN 0.088 nan 8.250 nan 0.000 0.442 241 V N 1.746 121.325 119.914 -0.558 0.000 2.358 241 V HA -0.218 3.900 4.120 -0.004 0.000 0.246 241 V C 2.156 177.984 176.094 -0.444 0.000 1.047 241 V CA 1.540 63.536 62.300 -0.507 0.000 1.035 241 V CB -0.356 30.906 31.823 -0.934 0.000 0.658 241 V HN 0.270 nan 8.190 nan 0.000 0.452 242 I N 0.112 120.299 120.570 -0.638 0.000 2.252 242 I HA -0.202 3.965 4.170 -0.004 0.000 0.245 242 I C 2.196 178.190 176.117 -0.205 0.000 1.102 242 I CA 1.528 62.486 61.300 -0.570 0.000 1.385 242 I CB -0.448 37.096 38.000 -0.760 0.000 1.064 242 I HN 0.305 nan 8.210 nan 0.000 0.414 243 D N 0.691 120.957 120.400 -0.223 0.000 2.117 243 D HA -0.227 4.410 4.640 -0.004 0.000 0.197 243 D C 2.118 178.321 176.300 -0.162 0.000 0.987 243 D CA 1.293 55.202 54.000 -0.152 0.000 0.829 243 D CB -0.086 40.623 40.800 -0.153 0.000 0.961 243 D HN 0.555 nan 8.370 nan 0.000 0.460 244 Q N -1.614 118.027 119.800 -0.266 0.000 2.356 244 Q HA 0.123 4.461 4.340 -0.004 0.000 0.205 244 Q C 0.531 176.167 176.000 -0.607 0.000 0.901 244 Q CA 0.387 55.918 55.803 -0.452 0.000 0.938 244 Q CB 0.188 28.547 28.738 -0.632 0.000 1.081 244 Q HN 0.192 nan 8.270 nan 0.000 0.517 245 F N -0.403 119.546 119.950 -0.002 0.000 2.817 245 F HA 0.447 4.972 4.527 -0.004 0.000 0.333 245 F C 1.874 177.806 175.800 0.220 0.000 1.085 245 F CA -0.104 57.954 58.000 0.097 0.000 1.170 245 F CB 0.679 39.685 39.000 0.011 0.000 1.066 245 F HN 0.170 nan 8.300 nan 0.000 0.564 246 G N -0.121 108.924 108.800 0.408 0.000 2.394 246 G HA2 -0.140 3.817 3.960 -0.004 0.000 0.215 246 G HA3 -0.140 3.817 3.960 -0.004 0.000 0.215 246 G C 0.839 175.873 174.900 0.224 0.000 1.165 246 G CA 0.154 45.543 45.100 0.481 0.000 0.784 246 G HN 0.322 nan 8.290 nan 0.000 0.535 247 E N 0.000 120.283 120.200 0.139 0.000 2.725 247 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 247 E CA 0.000 56.448 56.400 0.081 0.000 0.976 247 E CB 0.000 29.727 29.700 0.046 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440