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 1vzq_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTA YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQX XXXXXXXXXF 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 0.000 176.145 176.117 0.046 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 5.935 125.881 119.914 0.054 0.000 2.439 17 V HA 0.417 4.494 4.120 -0.072 0.000 0.282 17 V C 0.791 176.916 176.094 0.052 0.000 1.039 17 V CA -0.238 62.091 62.300 0.049 0.000 0.913 17 V CB 1.287 33.138 31.823 0.048 0.000 0.983 17 V HN 0.854 nan 8.190 nan 0.000 0.460 18 E N 1.772 121.996 120.200 0.041 0.000 2.513 18 E HA -0.180 4.127 4.350 -0.072 0.000 0.257 18 E C 0.484 177.111 176.600 0.046 0.000 1.098 18 E CA 0.986 57.410 56.400 0.040 0.000 0.752 18 E CB -1.162 28.565 29.700 0.045 0.000 1.324 18 E HN 0.985 nan 8.360 nan 0.000 0.403 19 G N -0.238 108.584 108.800 0.037 0.000 2.857 19 G HA2 0.730 4.647 3.960 -0.072 0.000 0.217 19 G HA3 0.730 4.647 3.960 -0.072 0.000 0.217 19 G C -0.098 174.812 174.900 0.016 0.000 1.357 19 G CA 0.341 45.459 45.100 0.030 0.000 1.033 19 G HN 0.346 nan 8.290 nan 0.000 0.571 20 S N -1.302 114.401 115.700 0.004 0.000 2.651 20 S HA 0.514 4.941 4.470 -0.072 0.000 0.279 20 S C -1.651 172.942 174.600 -0.012 0.000 1.148 20 S CA -0.829 57.371 58.200 0.001 0.000 0.837 20 S CB 1.985 65.189 63.200 0.007 0.000 1.138 20 S HN 0.334 nan 8.310 nan 0.000 0.478 21 D N 1.627 122.026 120.400 -0.002 0.000 2.424 21 D HA 0.525 5.122 4.640 -0.072 0.000 0.244 21 D C 0.516 176.823 176.300 0.011 0.000 1.134 21 D CA 0.451 54.451 54.000 0.000 0.000 0.881 21 D CB 0.963 41.782 40.800 0.033 0.000 1.191 21 D HN 0.853 nan 8.370 nan 0.000 0.445 22 A N 2.917 125.740 122.820 0.006 0.000 2.366 22 A HA 0.226 4.503 4.320 -0.072 0.000 0.249 22 A C 0.488 178.126 177.584 0.091 0.000 1.084 22 A CA -0.354 51.689 52.037 0.010 0.000 0.794 22 A CB 0.328 19.299 19.000 -0.049 0.000 1.034 22 A HN 0.559 nan 8.150 nan 0.000 0.491 23 E N 0.432 120.629 120.200 -0.004 0.000 2.349 23 E HA 0.277 4.584 4.350 -0.072 0.000 0.262 23 E C -0.290 176.238 176.600 -0.120 0.000 1.088 23 E CA -0.707 55.665 56.400 -0.047 0.000 0.899 23 E CB 0.627 30.290 29.700 -0.061 0.000 1.044 23 E HN 0.462 nan 8.360 nan 0.000 0.420 24 I N 1.901 122.345 120.570 -0.211 0.000 2.683 24 I HA -0.037 4.090 4.170 -0.072 0.000 0.286 24 I C 1.522 177.570 176.117 -0.115 0.000 1.175 24 I CA 1.069 62.225 61.300 -0.240 0.000 1.429 24 I CB -0.465 37.426 38.000 -0.182 0.000 1.371 24 I HN 0.923 nan 8.210 nan 0.000 0.569 25 G N 5.456 114.215 108.800 -0.068 0.000 2.155 25 G HA2 -0.361 3.556 3.960 -0.072 0.000 0.257 25 G HA3 -0.361 3.556 3.960 -0.072 0.000 0.257 25 G C 1.040 175.775 174.900 -0.275 0.000 0.983 25 G CA 0.692 45.711 45.100 -0.134 0.000 0.676 25 G HN 0.628 nan 8.290 nan 0.000 0.528 26 M N -0.086 119.354 119.600 -0.265 0.000 2.229 26 M HA 0.153 4.590 4.480 -0.072 0.000 0.264 26 M C 1.472 177.406 176.300 -0.609 0.000 1.063 26 M CA 1.958 57.048 55.300 -0.349 0.000 1.114 26 M CB 0.213 32.669 32.600 -0.240 0.000 1.387 26 M HN 0.366 nan 8.290 nan 0.000 0.420 27 S N 0.191 115.493 115.700 -0.662 0.000 2.204 27 S HA 0.326 4.753 4.470 -0.072 0.000 0.147 27 S C -2.002 171.980 174.600 -1.029 0.000 1.711 27 S CA -1.285 56.286 58.200 -1.049 0.000 1.274 27 S CB 0.586 63.434 63.200 -0.586 0.000 1.257 27 S HN 0.198 nan 8.310 nan 0.000 0.404 28 P HA 0.032 nan 4.420 nan 0.000 0.234 28 P C 0.611 177.727 177.300 -0.306 0.000 1.167 28 P CA 0.416 63.188 63.100 -0.547 0.000 0.763 28 P CB -0.319 31.142 31.700 -0.400 0.000 0.835 29 W N -1.044 120.241 121.300 -0.025 0.000 3.278 29 W HA 0.434 5.056 4.660 -0.063 0.000 0.308 29 W C 0.633 177.176 176.519 0.039 0.000 1.253 29 W CA -0.672 56.671 57.345 -0.004 0.000 1.759 29 W CB -1.421 28.028 29.460 -0.018 0.000 1.093 29 W HN -0.161 nan 8.180 nan 0.000 0.648 30 Q N 2.057 121.864 119.800 0.011 0.000 2.300 30 Q HA 0.281 4.578 4.340 -0.072 0.000 0.280 30 Q C -0.717 175.424 176.000 0.235 0.000 1.033 30 Q CA 0.380 56.250 55.803 0.112 0.000 0.903 30 Q CB 0.856 29.553 28.738 -0.068 0.000 1.195 30 Q HN 0.106 nan 8.270 nan 0.000 0.386 31 V N 5.489 125.578 119.914 0.293 0.000 2.735 31 V HA 0.418 4.495 4.120 -0.072 0.000 0.310 31 V C -0.452 175.878 176.094 0.394 0.000 1.061 31 V CA -0.858 61.623 62.300 0.302 0.000 0.913 31 V CB 1.916 33.877 31.823 0.230 0.000 1.005 31 V HN 0.918 nan 8.190 nan 0.000 0.428 32 M N 5.323 125.105 119.600 0.304 0.000 2.129 32 M HA 0.546 4.983 4.480 -0.072 0.000 0.348 32 M C -1.475 174.922 176.300 0.162 0.000 1.116 32 M CA -0.500 54.928 55.300 0.214 0.000 1.022 32 M CB 0.870 33.352 32.600 -0.197 0.000 1.599 32 M HN 0.531 nan 8.290 nan 0.000 0.449 33 L N 5.893 127.226 121.223 0.184 0.000 2.260 33 L HA 0.392 4.689 4.340 -0.072 0.000 0.289 33 L C -1.066 175.916 176.870 0.187 0.000 1.057 33 L CA -0.285 54.649 54.840 0.157 0.000 0.811 33 L CB 0.530 42.660 42.059 0.119 0.000 1.184 33 L HN 0.655 nan 8.230 nan 0.000 0.429 34 F N 4.536 124.485 119.950 -0.003 0.000 2.467 34 F HA 0.467 4.961 4.527 -0.053 0.000 0.336 34 F C 0.509 176.299 175.800 -0.017 0.000 1.123 34 F CA -0.618 57.368 58.000 -0.024 0.000 0.964 34 F CB 1.150 40.123 39.000 -0.046 0.000 1.136 34 F HN 0.426 nan 8.300 nan 0.000 0.447 35 R N 2.195 122.424 120.500 -0.452 0.000 2.745 35 R HA 0.302 4.599 4.340 -0.072 0.000 0.251 35 R C -0.225 175.758 176.300 -0.528 0.000 1.257 35 R CA -0.375 55.507 56.100 -0.364 0.000 1.102 35 R CB 0.631 30.760 30.300 -0.286 0.000 1.151 35 R HN 0.645 nan 8.270 nan 0.000 0.571 36 S N 1.618 117.235 115.700 -0.139 0.000 2.481 36 S HA 0.167 4.594 4.470 -0.072 0.000 0.282 36 S C -1.878 172.659 174.600 -0.104 0.000 1.243 36 S CA -1.464 56.670 58.200 -0.109 0.000 1.078 36 S CB 0.283 63.443 63.200 -0.067 0.000 0.916 36 S HN 0.371 nan 8.310 nan 0.000 0.495 37 P HA 0.144 nan 4.420 nan 0.000 0.274 37 P C -0.875 176.301 177.300 -0.207 0.000 1.246 37 P CA -0.484 62.546 63.100 -0.117 0.000 0.795 37 P CB 0.430 32.078 31.700 -0.086 0.000 1.006 38 Q N 1.215 120.890 119.800 -0.208 0.000 2.281 38 Q HA 0.157 4.454 4.340 -0.072 0.000 0.267 38 Q C 0.270 176.042 176.000 -0.379 0.000 1.053 38 Q CA 0.466 56.027 55.803 -0.403 0.000 0.905 38 Q CB 0.389 29.075 28.738 -0.088 0.000 1.195 38 Q HN 0.503 nan 8.270 nan 0.000 0.398 39 E N 1.416 121.241 120.200 -0.624 0.000 2.416 39 E HA 0.311 4.618 4.350 -0.072 0.000 0.280 39 E C -1.486 174.980 176.600 -0.222 0.000 1.055 39 E CA -1.045 55.191 56.400 -0.272 0.000 0.825 39 E CB 0.663 30.271 29.700 -0.152 0.000 1.312 39 E HN 0.276 nan 8.360 nan 0.000 0.452 40 L N 2.106 123.329 121.223 -0.001 0.000 2.361 40 L HA 0.237 4.534 4.340 -0.072 0.000 0.278 40 L C -0.009 176.888 176.870 0.044 0.000 1.113 40 L CA 0.122 55.012 54.840 0.083 0.000 0.849 40 L CB 0.731 42.858 42.059 0.114 0.000 1.155 40 L HN 0.859 nan 8.230 nan 0.000 0.452 41 L N 4.194 125.448 121.223 0.051 0.000 2.253 41 L HA 0.281 4.578 4.340 -0.072 0.000 0.205 41 L C 0.102 177.023 176.870 0.085 0.000 1.078 41 L CA 0.462 55.326 54.840 0.040 0.000 0.805 41 L CB 0.378 42.444 42.059 0.012 0.000 0.963 41 L HN 0.785 nan 8.230 nan 0.000 0.459 42 c N -2.488 116.186 118.600 0.124 0.000 3.037 42 c HA 0.502 5.029 4.570 -0.072 0.000 0.335 42 c C 0.236 174.445 174.090 0.198 0.000 1.333 42 c CA -0.838 55.578 56.329 0.146 0.000 1.211 42 c CB 0.568 43.132 42.510 0.088 0.000 1.377 42 c HN 0.451 nan 8.230 nan 0.000 0.451 43 G N 0.098 109.020 108.800 0.204 0.000 2.522 43 G HA2 0.923 4.840 3.960 -0.072 0.000 0.304 43 G HA3 0.923 4.840 3.960 -0.072 0.000 0.304 43 G C -0.550 174.467 174.900 0.196 0.000 1.210 43 G CA 0.460 45.704 45.100 0.241 0.000 0.960 43 G HN 1.850 nan 8.290 nan 0.000 0.497 44 A N -0.899 122.051 122.820 0.217 0.000 2.483 44 A HA 0.840 5.117 4.320 -0.072 0.000 0.294 44 A C -0.458 177.262 177.584 0.226 0.000 1.077 44 A CA 0.162 52.319 52.037 0.200 0.000 0.633 44 A CB 0.921 20.032 19.000 0.185 0.000 1.318 44 A HN 2.146 nan 8.150 nan 0.000 0.455 45 S N -0.753 115.081 115.700 0.223 0.000 2.564 45 S HA 0.683 5.111 4.470 -0.072 0.000 0.274 45 S C -1.317 173.423 174.600 0.234 0.000 1.124 45 S CA -0.577 57.773 58.200 0.250 0.000 0.869 45 S CB 1.426 64.765 63.200 0.232 0.000 1.105 45 S HN 1.855 nan 8.310 nan 0.000 0.472 46 L N 3.005 124.380 121.223 0.253 0.000 2.265 46 L HA 0.555 4.852 4.340 -0.072 0.000 0.288 46 L C 0.527 177.501 176.870 0.173 0.000 1.058 46 L CA -0.365 54.605 54.840 0.217 0.000 0.809 46 L CB 0.445 42.623 42.059 0.198 0.000 1.179 46 L HN 0.859 nan 8.230 nan 0.000 0.429 47 I N 1.151 121.829 120.570 0.179 0.000 4.139 47 I HA 0.416 4.543 4.170 -0.072 0.000 0.335 47 I C 0.325 176.526 176.117 0.140 0.000 1.327 47 I CA 0.246 61.621 61.300 0.125 0.000 1.112 47 I CB 0.067 38.138 38.000 0.119 0.000 1.058 47 I HN 0.601 nan 8.210 nan 0.000 0.396 48 S N 0.514 116.350 115.700 0.227 0.000 2.655 48 S HA 0.150 4.577 4.470 -0.072 0.000 0.266 48 S C -0.118 174.716 174.600 0.391 0.000 1.149 48 S CA -0.016 58.364 58.200 0.300 0.000 0.818 48 S CB 0.837 64.222 63.200 0.308 0.000 1.130 48 S HN 0.264 nan 8.310 nan 0.000 0.476 49 D N 0.262 120.902 120.400 0.401 0.000 2.350 49 D HA -0.080 4.517 4.640 -0.072 0.000 0.216 49 D C 1.161 177.550 176.300 0.149 0.000 0.968 49 D CA 1.040 55.201 54.000 0.268 0.000 0.894 49 D CB -0.338 40.416 40.800 -0.076 0.000 0.909 49 D HN 0.751 nan 8.370 nan 0.000 0.520 50 R N -2.196 118.390 120.500 0.142 0.000 2.538 50 R HA 0.250 4.547 4.340 -0.072 0.000 0.372 50 R C -0.873 175.307 176.300 -0.199 0.000 0.950 50 R CA -0.703 55.367 56.100 -0.051 0.000 1.168 50 R CB -0.435 29.771 30.300 -0.157 0.000 1.542 50 R HN -0.020 nan 8.270 nan 0.000 0.536 51 W N 1.091 122.451 121.300 0.099 0.000 2.656 51 W HA 0.576 5.193 4.660 -0.071 0.000 0.327 51 W C -0.739 175.845 176.519 0.108 0.000 1.041 51 W CA -0.770 56.629 57.345 0.091 0.000 1.229 51 W CB 2.238 31.734 29.460 0.061 0.000 1.397 51 W HN -0.295 nan 8.180 nan 0.000 0.479 52 V N 4.734 124.860 119.914 0.353 0.000 2.604 52 V HA 0.441 4.518 4.120 -0.072 0.000 0.305 52 V C -0.870 175.396 176.094 0.286 0.000 1.043 52 V CA -1.067 61.395 62.300 0.270 0.000 0.888 52 V CB 1.600 33.542 31.823 0.198 0.000 0.995 52 V HN 0.349 nan 8.190 nan 0.000 0.429 53 L N 4.354 125.724 121.223 0.246 0.000 2.309 53 L HA 0.883 5.180 4.340 -0.072 0.000 0.282 53 L C -0.018 176.971 176.870 0.198 0.000 1.036 53 L CA 0.961 55.941 54.840 0.233 0.000 0.806 53 L CB 1.844 44.030 42.059 0.211 0.000 1.220 53 L HN 0.865 nan 8.230 nan 0.000 0.429 54 T N 2.735 117.394 114.554 0.176 0.000 2.645 54 T HA 0.805 5.112 4.350 -0.072 0.000 0.300 54 T C -1.383 173.350 174.700 0.055 0.000 1.210 54 T CA -0.039 62.129 62.100 0.113 0.000 1.034 54 T CB 1.078 69.996 68.868 0.084 0.000 1.537 54 T HN 0.867 nan 8.240 nan 0.000 0.492 55 A N 0.554 123.342 122.820 -0.053 0.000 2.327 55 A HA 0.730 5.007 4.320 -0.072 0.000 0.283 55 A C 1.503 178.913 177.584 -0.290 0.000 1.127 55 A CA 0.267 52.206 52.037 -0.163 0.000 0.810 55 A CB 0.320 19.142 19.000 -0.297 0.000 1.066 55 A HN 1.212 nan 8.150 nan 0.000 0.492 56 A N 1.221 123.828 122.820 -0.355 0.000 1.940 56 A HA -0.187 4.091 4.320 -0.072 0.000 0.219 56 A C 1.807 179.108 177.584 -0.471 0.000 1.176 56 A CA 1.883 53.579 52.037 -0.569 0.000 0.631 56 A CB -1.075 17.165 19.000 -1.267 0.000 0.814 56 A HN 1.108 nan 8.150 nan 0.000 0.446 57 H N -1.770 117.169 119.070 -0.217 0.000 2.518 57 H HA -0.087 4.426 4.556 -0.072 0.000 0.289 57 H C 1.810 177.153 175.328 0.024 0.000 1.051 57 H CA 1.382 57.453 56.048 0.038 0.000 1.280 57 H CB -0.772 29.083 29.762 0.155 0.000 1.380 57 H HN 0.427 nan 8.280 nan 0.000 0.566 58 c N 1.141 119.474 118.600 -0.444 0.000 2.446 58 c HA 0.189 4.716 4.570 -0.072 0.000 0.279 58 c C 1.499 175.545 174.090 -0.074 0.000 1.366 58 c CA -0.057 56.154 56.329 -0.197 0.000 1.763 58 c CB -0.721 41.668 42.510 -0.203 0.000 1.929 58 c HN 0.341 nan 8.230 nan 0.000 0.509 59 L N -0.772 120.399 121.223 -0.086 0.000 2.304 59 L HA 0.451 4.748 4.340 -0.072 0.000 0.268 59 L C 0.340 177.186 176.870 -0.040 0.000 1.010 59 L CA -0.067 54.743 54.840 -0.050 0.000 0.813 59 L CB 1.122 43.153 42.059 -0.046 0.000 1.315 59 L HN -0.103 nan 8.230 nan 0.000 0.445 60 T N -1.416 113.113 114.554 -0.042 0.000 2.936 60 T HA 0.177 4.484 4.350 -0.072 0.000 0.282 60 T C 0.813 175.487 174.700 -0.044 0.000 1.003 60 T CA -0.330 61.742 62.100 -0.047 0.000 1.005 60 T CB 1.282 70.123 68.868 -0.045 0.000 1.097 60 T HN 0.643 nan 8.240 nan 0.000 0.532 61 E N 1.370 121.538 120.200 -0.053 0.000 2.114 61 E HA -0.141 4.166 4.350 -0.072 0.000 0.199 61 E C 1.619 178.199 176.600 -0.033 0.000 1.008 61 E CA 1.881 58.252 56.400 -0.048 0.000 0.810 61 E CB -0.229 29.432 29.700 -0.064 0.000 0.739 61 E HN 0.599 nan 8.360 nan 0.000 0.456 62 N N 0.280 118.960 118.700 -0.033 0.000 2.461 62 N HA -0.039 4.658 4.740 -0.072 0.000 0.188 62 N C 0.262 175.758 175.510 -0.024 0.000 1.134 62 N CA 0.363 53.398 53.050 -0.026 0.000 0.878 62 N CB 0.336 38.807 38.487 -0.026 0.000 0.972 62 N HN 0.094 nan 8.380 nan 0.000 0.456 63 D N 0.049 120.431 120.400 -0.029 0.000 2.323 63 D HA 0.072 4.669 4.640 -0.072 0.000 0.209 63 D C 0.525 176.805 176.300 -0.034 0.000 0.973 63 D CA 0.517 54.495 54.000 -0.036 0.000 0.874 63 D CB 0.347 41.123 40.800 -0.042 0.000 0.930 63 D HN 0.338 nan 8.370 nan 0.000 0.521 64 L N -2.877 118.338 121.223 -0.013 0.000 2.397 64 L HA 0.629 4.926 4.340 -0.072 0.000 0.251 64 L C -1.154 175.746 176.870 0.050 0.000 1.064 64 L CA -1.145 53.702 54.840 0.011 0.000 0.859 64 L CB 1.832 43.898 42.059 0.013 0.000 1.468 64 L HN -0.351 nan 8.230 nan 0.000 0.411 65 L N 0.974 122.261 121.223 0.108 0.000 2.350 65 L HA 0.808 5.105 4.340 -0.072 0.000 0.260 65 L C -0.779 176.167 176.870 0.126 0.000 1.015 65 L CA -1.234 53.677 54.840 0.118 0.000 0.821 65 L CB 2.428 44.586 42.059 0.165 0.000 1.370 65 L HN 0.604 nan 8.230 nan 0.000 0.416 66 V N -0.682 119.286 119.914 0.090 0.000 2.459 66 V HA 0.645 4.722 4.120 -0.072 0.000 0.295 66 V C -0.542 175.590 176.094 0.064 0.000 1.029 66 V CA -0.724 61.632 62.300 0.093 0.000 0.874 66 V CB 1.484 33.364 31.823 0.094 0.000 0.985 66 V HN 0.725 nan 8.190 nan 0.000 0.438 67 R N 4.883 125.409 120.500 0.043 0.000 2.393 67 R HA 0.757 5.054 4.340 -0.072 0.000 0.315 67 R C -1.082 175.243 176.300 0.043 0.000 0.952 67 R CA -0.518 55.574 56.100 -0.014 0.000 0.842 67 R CB 2.032 32.239 30.300 -0.155 0.000 1.163 67 R HN 0.766 nan 8.270 nan 0.000 0.450 68 I N 0.513 121.122 120.570 0.066 0.000 2.603 68 I HA 0.430 4.557 4.170 -0.072 0.000 0.300 68 I C 0.992 177.169 176.117 0.100 0.000 1.017 68 I CA -0.655 60.715 61.300 0.115 0.000 1.098 68 I CB 2.095 40.173 38.000 0.130 0.000 1.279 68 I HN 0.894 nan 8.210 nan 0.000 0.437 69 G N 3.306 112.185 108.800 0.131 0.000 2.143 69 G HA2 -0.218 3.699 3.960 -0.072 0.000 0.249 69 G HA3 -0.218 3.699 3.960 -0.072 0.000 0.249 69 G C 0.114 175.069 174.900 0.092 0.000 0.981 69 G CA -0.280 44.895 45.100 0.125 0.000 0.665 69 G HN 0.606 nan 8.290 nan 0.000 0.528 70 K N -1.271 119.222 120.400 0.154 0.000 2.107 70 K HA 0.593 4.870 4.320 -0.072 0.000 0.251 70 K C 0.776 177.606 176.600 0.384 0.000 1.012 70 K CA -0.153 56.232 56.287 0.162 0.000 0.920 70 K CB 1.057 33.554 32.500 -0.004 0.000 1.033 70 K HN 0.339 nan 8.250 nan 0.000 0.478 71 H N -0.632 118.553 119.070 0.191 0.000 1.955 71 H HA 0.112 4.613 4.556 -0.092 0.000 0.196 71 H C 0.062 175.579 175.328 0.315 0.000 0.891 71 H CA 0.195 56.380 56.048 0.228 0.000 1.001 71 H CB 0.299 30.087 29.762 0.044 0.000 1.195 71 H HN 0.462 nan 8.280 nan 0.000 0.384 72 S N 0.791 116.537 115.700 0.077 0.000 2.564 72 S HA 0.090 4.517 4.470 -0.072 0.000 0.278 72 S C 1.467 175.999 174.600 -0.113 0.000 1.333 72 S CA -0.149 58.038 58.200 -0.021 0.000 1.048 72 S CB 0.892 64.072 63.200 -0.033 0.000 0.900 72 S HN 0.550 nan 8.310 nan 0.000 0.505 73 R N 1.939 122.367 120.500 -0.119 0.000 2.057 73 R HA -0.068 4.229 4.340 -0.072 0.000 0.229 73 R C 2.079 178.187 176.300 -0.320 0.000 1.136 73 R CA 2.149 58.008 56.100 -0.401 0.000 0.952 73 R CB -0.855 29.399 30.300 -0.076 0.000 0.848 73 R HN 0.858 nan 8.270 nan 0.000 0.430 74 T N -2.155 112.309 114.554 -0.149 0.000 3.044 74 T HA 0.347 4.654 4.350 -0.072 0.000 0.255 74 T C 0.767 175.411 174.700 -0.092 0.000 1.073 74 T CA 0.146 62.187 62.100 -0.099 0.000 1.125 74 T CB 0.128 68.978 68.868 -0.032 0.000 0.908 74 T HN 0.281 nan 8.240 nan 0.000 0.480 75 A N 1.135 123.900 122.820 -0.091 0.000 2.407 75 A HA 0.538 4.815 4.320 -0.072 0.000 0.248 75 A C 0.044 177.579 177.584 -0.082 0.000 1.082 75 A CA -0.660 51.337 52.037 -0.066 0.000 0.785 75 A CB -0.014 18.949 19.000 -0.062 0.000 1.020 75 A HN 0.487 nan 8.150 nan 0.000 0.489 76 Y N 1.613 121.837 120.300 -0.127 0.000 2.576 76 Y HA 0.653 5.178 4.550 -0.042 0.000 0.406 76 Y C 0.546 176.378 175.900 -0.113 0.000 1.381 76 Y CA -0.658 57.356 58.100 -0.144 0.000 1.763 76 Y CB 0.470 38.858 38.460 -0.120 0.000 1.736 76 Y HN 0.748 nan 8.280 nan 0.000 0.634 77 R N 1.095 121.161 120.500 -0.724 0.000 2.633 77 R HA 0.209 4.506 4.340 -0.072 0.000 0.256 77 R C -1.043 175.109 176.300 -0.247 0.000 1.131 77 R CA -0.152 55.680 56.100 -0.445 0.000 0.994 77 R CB 0.418 30.630 30.300 -0.147 0.000 1.261 77 R HN 0.827 nan 8.270 nan 0.000 0.446 78 N N 2.038 120.647 118.700 -0.152 0.000 2.909 78 N HA -0.211 4.486 4.740 -0.072 0.000 0.242 78 N C 0.065 175.514 175.510 -0.102 0.000 0.975 78 N CA 2.065 55.067 53.050 -0.081 0.000 0.921 78 N CB -1.052 37.401 38.487 -0.057 0.000 1.112 78 N HN 0.655 nan 8.380 nan 0.000 0.581 79 I N -0.377 120.079 120.570 -0.190 0.000 3.746 79 I HA 0.033 4.160 4.170 -0.072 0.000 0.262 79 I C 0.919 176.953 176.117 -0.138 0.000 1.153 79 I CA -0.203 60.962 61.300 -0.226 0.000 1.395 79 I CB 0.096 37.831 38.000 -0.441 0.000 1.589 79 I HN 0.115 nan 8.210 nan 0.000 0.441 80 E N 3.140 123.222 120.200 -0.196 0.000 2.374 80 E HA 0.267 4.574 4.350 -0.072 0.000 0.260 80 E C -0.735 175.848 176.600 -0.027 0.000 1.101 80 E CA -0.442 55.895 56.400 -0.104 0.000 0.907 80 E CB 0.901 30.508 29.700 -0.155 0.000 1.014 80 E HN -0.056 nan 8.360 nan 0.000 0.427 81 K N 2.184 122.600 120.400 0.028 0.000 2.324 81 K HA 0.461 4.738 4.320 -0.072 0.000 0.253 81 K C -0.654 175.980 176.600 0.056 0.000 0.932 81 K CA -0.671 55.651 56.287 0.058 0.000 0.799 81 K CB 1.782 34.328 32.500 0.077 0.000 1.154 81 K HN 0.573 nan 8.250 nan 0.000 0.425 82 I N 1.660 122.266 120.570 0.060 0.000 2.377 82 I HA 0.271 4.398 4.170 -0.072 0.000 0.293 82 I C -0.122 176.017 176.117 0.037 0.000 0.987 82 I CA -0.456 60.868 61.300 0.041 0.000 1.185 82 I CB 1.852 39.870 38.000 0.030 0.000 1.341 82 I HN 0.366 nan 8.210 nan 0.000 0.455 83 S N 6.522 122.245 115.700 0.038 0.000 2.542 83 S HA 0.651 5.078 4.470 -0.072 0.000 0.293 83 S C -0.450 174.164 174.600 0.024 0.000 1.089 83 S CA -0.801 57.417 58.200 0.030 0.000 0.961 83 S CB 2.269 65.491 63.200 0.036 0.000 1.062 83 S HN 0.453 nan 8.310 nan 0.000 0.483 84 M N 2.071 121.676 119.600 0.008 0.000 2.528 84 M HA 0.495 4.932 4.480 -0.072 0.000 0.318 84 M C -0.984 175.307 176.300 -0.015 0.000 1.195 84 M CA -0.580 54.721 55.300 0.001 0.000 1.000 84 M CB 0.811 33.407 32.600 -0.006 0.000 1.615 84 M HN 0.380 nan 8.290 nan 0.000 0.469 85 L N 1.212 122.424 121.223 -0.019 0.000 2.292 85 L HA 0.250 4.548 4.340 -0.072 0.000 0.284 85 L C 1.081 177.915 176.870 -0.060 0.000 1.065 85 L CA -0.081 54.735 54.840 -0.040 0.000 0.806 85 L CB 1.125 43.167 42.059 -0.029 0.000 1.175 85 L HN 0.849 nan 8.230 nan 0.000 0.431 86 E N 2.336 122.484 120.200 -0.087 0.000 2.075 86 E HA -0.022 4.285 4.350 -0.072 0.000 0.190 86 E C 0.021 176.555 176.600 -0.110 0.000 0.969 86 E CA 0.699 57.045 56.400 -0.090 0.000 0.815 86 E CB 0.649 30.286 29.700 -0.104 0.000 0.776 86 E HN 0.436 nan 8.360 nan 0.000 0.457 87 K N -0.051 120.267 120.400 -0.137 0.000 2.572 87 K HA 0.384 4.661 4.320 -0.072 0.000 0.263 87 K C -1.864 174.587 176.600 -0.249 0.000 0.932 87 K CA -0.332 55.810 56.287 -0.241 0.000 0.838 87 K CB 1.370 33.668 32.500 -0.337 0.000 1.366 87 K HN 0.009 nan 8.250 nan 0.000 0.425 88 I N 4.095 124.468 120.570 -0.328 0.000 2.392 88 I HA 0.395 4.523 4.170 -0.072 0.000 0.295 88 I C -0.926 174.970 176.117 -0.368 0.000 0.985 88 I CA -0.847 60.349 61.300 -0.172 0.000 1.221 88 I CB 1.018 38.965 38.000 -0.088 0.000 1.366 88 I HN 0.529 nan 8.210 nan 0.000 0.467 89 Y N 6.345 126.730 120.300 0.142 0.000 2.332 89 Y HA 0.529 5.035 4.550 -0.072 0.000 0.326 89 Y C -0.160 175.962 175.900 0.370 0.000 0.978 89 Y CA -0.585 57.647 58.100 0.220 0.000 1.205 89 Y CB 1.168 39.757 38.460 0.215 0.000 1.131 89 Y HN 0.295 nan 8.280 nan 0.000 0.462 90 I N 3.209 124.001 120.570 0.369 0.000 2.392 90 I HA 0.185 4.312 4.170 -0.072 0.000 0.295 90 I C 0.366 176.568 176.117 0.143 0.000 0.985 90 I CA -0.990 60.439 61.300 0.214 0.000 1.221 90 I CB 0.946 39.010 38.000 0.106 0.000 1.366 90 I HN 0.604 nan 8.210 nan 0.000 0.467 91 H N 8.352 127.189 119.070 -0.388 0.000 3.094 91 H HA 0.017 4.530 4.556 -0.072 0.000 0.320 91 H C -1.605 173.617 175.328 -0.177 0.000 1.000 91 H CA -0.853 54.734 56.048 -0.768 0.000 1.413 91 H CB 1.286 30.491 29.762 -0.929 0.000 1.405 91 H HN 0.375 nan 8.280 nan 0.000 0.586 92 P HA -0.076 nan 4.420 nan 0.000 0.226 92 P C 0.390 177.806 177.300 0.194 0.000 1.153 92 P CA 1.063 64.217 63.100 0.089 0.000 0.777 92 P CB 0.312 32.043 31.700 0.053 0.000 0.794 93 R N -1.273 119.463 120.500 0.395 0.000 2.586 93 R HA 0.138 4.435 4.340 -0.072 0.000 0.336 93 R C 0.142 176.509 176.300 0.113 0.000 1.060 93 R CA -0.737 55.487 56.100 0.206 0.000 1.079 93 R CB -0.355 30.042 30.300 0.161 0.000 1.317 93 R HN 0.117 nan 8.270 nan 0.000 0.568 94 Y N 2.211 122.540 120.300 0.048 0.000 2.721 94 Y HA -0.036 4.471 4.550 -0.071 0.000 0.329 94 Y C -0.003 175.908 175.900 0.019 0.000 1.211 94 Y CA -0.573 57.529 58.100 0.004 0.000 1.512 94 Y CB 0.145 38.659 38.460 0.089 0.000 1.249 94 Y HN -0.075 nan 8.280 nan 0.000 0.549 95 N N 8.570 127.122 118.700 -0.246 0.000 2.949 95 N HA 0.042 4.739 4.740 -0.072 0.000 0.243 95 N C -0.318 174.852 175.510 -0.568 0.000 1.113 95 N CA -0.637 52.149 53.050 -0.441 0.000 0.980 95 N CB -0.241 38.086 38.487 -0.267 0.000 1.256 95 N HN 0.801 nan 8.380 nan 0.000 0.508 96 W N 3.221 124.024 121.300 -0.828 0.000 2.979 96 W HA 0.170 4.787 4.660 -0.071 0.000 0.425 96 W C 0.858 177.181 176.519 -0.327 0.000 0.884 96 W CA -0.548 56.422 57.345 -0.625 0.000 2.044 96 W CB -0.891 28.183 29.460 -0.644 0.000 0.872 96 W HN 0.536 nan 8.180 nan 0.000 0.759 97 E N 2.974 122.970 120.200 -0.341 0.000 2.435 97 E HA -0.386 3.921 4.350 -0.072 0.000 0.242 97 E C 0.885 177.306 176.600 -0.299 0.000 1.125 97 E CA 3.110 59.345 56.400 -0.275 0.000 1.067 97 E CB -0.174 29.377 29.700 -0.248 0.000 0.903 97 E HN 0.515 nan 8.360 nan 0.000 0.466 98 N N -2.072 116.439 118.700 -0.314 0.000 2.036 98 N HA 0.044 4.741 4.740 -0.072 0.000 0.224 98 N C 0.087 175.358 175.510 -0.398 0.000 1.381 98 N CA 0.500 53.296 53.050 -0.424 0.000 0.746 98 N CB -0.413 37.877 38.487 -0.328 0.000 1.213 98 N HN 0.269 nan 8.380 nan 0.000 0.524 99 L N -0.226 120.862 121.223 -0.225 0.000 4.040 99 L HA -0.233 4.064 4.340 -0.072 0.000 0.410 99 L C -0.487 176.449 176.870 0.110 0.000 1.187 99 L CA 0.809 55.661 54.840 0.019 0.000 0.956 99 L CB -1.735 40.355 42.059 0.052 0.000 2.022 99 L HN 0.267 nan 8.230 nan 0.000 0.897 100 D N 1.404 121.805 120.400 0.003 0.000 2.472 100 D HA 0.168 4.765 4.640 -0.072 0.000 0.237 100 D C 0.959 177.285 176.300 0.044 0.000 1.141 100 D CA 0.493 54.505 54.000 0.022 0.000 0.875 100 D CB 0.433 41.202 40.800 -0.052 0.000 1.192 100 D HN 0.210 nan 8.370 nan 0.000 0.450 101 R N 1.418 121.907 120.500 -0.019 0.000 3.332 101 R HA -0.207 4.090 4.340 -0.072 0.000 0.263 101 R C -0.773 175.505 176.300 -0.037 0.000 1.053 101 R CA 0.485 56.481 56.100 -0.173 0.000 0.705 101 R CB -1.697 28.280 30.300 -0.539 0.000 1.166 101 R HN 0.434 nan 8.270 nan 0.000 0.427 102 D N 1.413 121.863 120.400 0.083 0.000 2.498 102 D HA 0.331 4.928 4.640 -0.072 0.000 0.229 102 D C -0.195 176.080 176.300 -0.041 0.000 1.188 102 D CA 0.199 54.231 54.000 0.054 0.000 1.028 102 D CB 0.129 41.073 40.800 0.240 0.000 1.087 102 D HN 0.390 nan 8.370 nan 0.000 0.510 103 I N 1.131 121.610 120.570 -0.151 0.000 2.775 103 I HA 0.657 4.784 4.170 -0.072 0.000 0.295 103 I C -1.836 174.252 176.117 -0.048 0.000 1.287 103 I CA -0.580 60.694 61.300 -0.043 0.000 1.029 103 I CB 1.743 39.763 38.000 0.034 0.000 1.282 103 I HN 0.284 nan 8.210 nan 0.000 0.426 104 A N 7.014 129.919 122.820 0.142 0.000 2.594 104 A HA 0.826 5.103 4.320 -0.072 0.000 0.295 104 A C -2.103 175.726 177.584 0.409 0.000 1.071 104 A CA -0.521 51.689 52.037 0.288 0.000 0.685 104 A CB 1.728 20.796 19.000 0.113 0.000 1.285 104 A HN 0.621 nan 8.150 nan 0.000 0.405 105 L N 1.100 122.642 121.223 0.532 0.000 2.342 105 L HA 0.725 5.022 4.340 -0.072 0.000 0.271 105 L C -0.426 176.743 176.870 0.498 0.000 1.008 105 L CA -0.374 54.758 54.840 0.487 0.000 0.818 105 L CB 2.066 44.375 42.059 0.416 0.000 1.296 105 L HN 0.752 nan 8.230 nan 0.000 0.427 106 M N 2.929 122.786 119.600 0.429 0.000 2.263 106 M HA 0.390 4.827 4.480 -0.072 0.000 0.295 106 M C -0.855 175.481 176.300 0.059 0.000 1.028 106 M CA -0.484 54.958 55.300 0.237 0.000 0.921 106 M CB 2.387 35.072 32.600 0.141 0.000 1.601 106 M HN 0.358 nan 8.290 nan 0.000 0.440 107 K N 4.049 124.323 120.400 -0.209 0.000 2.183 107 K HA 0.608 4.885 4.320 -0.072 0.000 0.274 107 K C -1.166 175.225 176.600 -0.349 0.000 1.009 107 K CA -0.477 55.379 56.287 -0.719 0.000 0.888 107 K CB 1.009 32.953 32.500 -0.927 0.000 1.078 107 K HN 0.720 nan 8.250 nan 0.000 0.459 108 L N 4.570 125.605 121.223 -0.315 0.000 2.418 108 L HA 0.182 4.479 4.340 -0.072 0.000 0.265 108 L C 1.494 178.280 176.870 -0.139 0.000 1.143 108 L CA -0.379 54.369 54.840 -0.154 0.000 0.809 108 L CB 0.847 42.853 42.059 -0.088 0.000 1.124 108 L HN 0.733 nan 8.230 nan 0.000 0.456 109 K N 1.032 121.382 120.400 -0.083 0.000 2.097 109 K HA -0.056 4.221 4.320 -0.072 0.000 0.206 109 K C 0.018 176.585 176.600 -0.056 0.000 1.049 109 K CA 1.424 57.672 56.287 -0.065 0.000 0.933 109 K CB 0.104 32.580 32.500 -0.041 0.000 0.717 109 K HN 0.496 nan 8.250 nan 0.000 0.442 110 K N 0.213 120.584 120.400 -0.048 0.000 2.477 110 K HA 0.320 4.597 4.320 -0.072 0.000 0.255 110 K C -2.832 173.746 176.600 -0.037 0.000 0.952 110 K CA -2.141 54.124 56.287 -0.038 0.000 0.826 110 K CB 2.032 34.519 32.500 -0.023 0.000 1.331 110 K HN -0.249 nan 8.250 nan 0.000 0.437 111 P HA 0.020 nan 4.420 nan 0.000 0.268 111 P C -0.891 176.391 177.300 -0.029 0.000 1.205 111 P CA -0.529 62.548 63.100 -0.039 0.000 0.771 111 P CB 0.666 32.329 31.700 -0.062 0.000 0.858 112 V N 2.498 122.414 119.914 0.004 0.000 2.539 112 V HA 0.613 4.690 4.120 -0.072 0.000 0.292 112 V C -0.114 175.965 176.094 -0.026 0.000 1.045 112 V CA -0.707 61.618 62.300 0.042 0.000 0.945 112 V CB 0.917 32.821 31.823 0.135 0.000 0.993 112 V HN 0.708 nan 8.190 nan 0.000 0.464 113 A N 6.408 129.225 122.820 -0.005 0.000 2.363 113 A HA 0.665 4.942 4.320 -0.072 0.000 0.270 113 A C -0.430 177.238 177.584 0.141 0.000 1.121 113 A CA -0.343 51.657 52.037 -0.061 0.000 0.800 113 A CB 0.042 19.033 19.000 -0.015 0.000 1.052 113 A HN 0.683 nan 8.150 nan 0.000 0.493 114 F N 1.383 121.364 119.950 0.052 0.000 2.406 114 F HA 0.536 5.019 4.527 -0.074 0.000 0.327 114 F C 1.287 177.131 175.800 0.073 0.000 1.153 114 F CA -0.200 57.844 58.000 0.073 0.000 1.218 114 F CB 0.930 39.978 39.000 0.081 0.000 1.215 114 F HN 0.768 nan 8.300 nan 0.000 0.570 115 S N -0.580 115.283 115.700 0.272 0.000 2.790 115 S HA 0.337 4.764 4.470 -0.072 0.000 0.292 115 S C 0.072 174.648 174.600 -0.039 0.000 1.197 115 S CA -0.742 57.525 58.200 0.112 0.000 0.851 115 S CB 1.256 64.540 63.200 0.141 0.000 1.217 115 S HN 0.337 nan 8.310 nan 0.000 0.526 116 D N -0.013 120.214 120.400 -0.288 0.000 2.218 116 D HA 0.035 4.632 4.640 -0.072 0.000 0.204 116 D C 0.724 176.632 176.300 -0.654 0.000 0.976 116 D CA 1.528 55.189 54.000 -0.566 0.000 0.853 116 D CB -0.279 39.964 40.800 -0.928 0.000 0.939 116 D HN 0.601 nan 8.370 nan 0.000 0.481 117 Y N -0.711 119.573 120.300 -0.027 0.000 2.467 117 Y HA 0.376 4.904 4.550 -0.038 0.000 0.250 117 Y C 0.634 176.512 175.900 -0.036 0.000 1.155 117 Y CA -0.222 57.845 58.100 -0.055 0.000 1.249 117 Y CB 0.787 39.225 38.460 -0.037 0.000 1.146 117 Y HN -0.196 nan 8.280 nan 0.000 0.524 118 I N 0.373 121.007 120.570 0.106 0.000 2.468 118 I HA 0.344 4.471 4.170 -0.072 0.000 0.285 118 I C -1.307 174.845 176.117 0.057 0.000 1.039 118 I CA -0.519 60.850 61.300 0.115 0.000 1.074 118 I CB 1.688 39.811 38.000 0.205 0.000 1.228 118 I HN 0.042 nan 8.210 nan 0.000 0.436 119 H N 7.143 126.107 119.070 -0.178 0.000 3.112 119 H HA 0.408 4.920 4.556 -0.073 0.000 0.347 119 H C -2.944 172.296 175.328 -0.146 0.000 1.188 119 H CA -0.944 54.882 56.048 -0.370 0.000 1.240 119 H CB 3.139 32.789 29.762 -0.186 0.000 1.920 119 H HN 0.199 nan 8.280 nan 0.000 0.535 120 P HA 0.118 nan 4.420 nan 0.000 0.278 120 P C -0.591 176.739 177.300 0.050 0.000 1.238 120 P CA -0.315 62.688 63.100 -0.162 0.000 0.794 120 P CB 1.873 33.401 31.700 -0.286 0.000 0.955 121 V N 3.087 122.965 119.914 -0.060 0.000 2.863 121 V HA 0.215 4.292 4.120 -0.072 0.000 0.307 121 V C 0.028 175.934 176.094 -0.312 0.000 1.061 121 V CA -0.351 61.627 62.300 -0.535 0.000 1.024 121 V CB 1.100 32.305 31.823 -1.029 0.000 1.049 121 V HN 0.703 nan 8.190 nan 0.000 0.471 122 C N 5.402 124.465 119.300 -0.394 0.000 2.459 122 C HA 0.507 4.924 4.460 -0.072 0.000 0.374 122 C C 0.166 175.117 174.990 -0.066 0.000 1.241 122 C CA -0.826 58.024 59.018 -0.280 0.000 2.352 122 C CB 0.060 27.407 27.740 -0.655 0.000 2.490 122 C HN 0.724 nan 8.230 nan 0.000 0.583 123 L N 4.224 125.505 121.223 0.096 0.000 2.322 123 L HA 0.442 4.739 4.340 -0.072 0.000 0.279 123 L C -1.875 175.212 176.870 0.363 0.000 1.036 123 L CA -1.426 53.539 54.840 0.207 0.000 0.807 123 L CB 1.301 43.449 42.059 0.148 0.000 1.226 123 L HN 0.464 nan 8.230 nan 0.000 0.433 124 P HA 0.102 nan 4.420 nan 0.000 0.272 124 P C -1.537 175.867 177.300 0.174 0.000 1.223 124 P CA -0.352 62.840 63.100 0.154 0.000 0.784 124 P CB 1.024 32.766 31.700 0.070 0.000 0.923 125 D N 0.370 120.746 120.400 -0.040 0.000 2.569 125 D HA 0.229 4.826 4.640 -0.072 0.000 0.266 125 D C 1.363 177.317 176.300 -0.577 0.000 1.164 125 D CA -0.859 53.117 54.000 -0.040 0.000 1.071 125 D CB 0.578 41.371 40.800 -0.012 0.000 1.183 125 D HN 0.235 nan 8.370 nan 0.000 0.613 126 R N -0.680 119.398 120.500 -0.702 0.000 2.105 126 R HA -0.175 4.122 4.340 -0.072 0.000 0.239 126 R C 1.311 177.242 176.300 -0.616 0.000 1.135 126 R CA 1.532 56.977 56.100 -1.093 0.000 0.967 126 R CB -0.043 30.013 30.300 -0.406 0.000 0.861 126 R HN 0.434 nan 8.270 nan 0.000 0.442 127 E N -0.052 119.927 120.200 -0.369 0.000 2.106 127 E HA -0.044 4.263 4.350 -0.072 0.000 0.192 127 E C 0.258 176.677 176.600 -0.302 0.000 0.984 127 E CA 1.094 57.333 56.400 -0.267 0.000 0.806 127 E CB -0.194 29.398 29.700 -0.181 0.000 0.750 127 E HN 0.184 nan 8.360 nan 0.000 0.458 128 T N 1.788 116.119 114.554 -0.371 0.000 2.792 128 T HA 0.121 4.428 4.350 -0.072 0.000 0.286 128 T C 0.966 175.450 174.700 -0.359 0.000 0.970 128 T CA 0.501 62.342 62.100 -0.431 0.000 1.187 128 T CB 0.086 68.580 68.868 -0.623 0.000 0.915 128 T HN 0.214 nan 8.240 nan 0.000 0.529 129 L N 1.037 122.168 121.223 -0.153 0.000 2.794 129 L HA -0.158 4.139 4.340 -0.072 0.000 0.442 129 L C 0.733 177.470 176.870 -0.221 0.000 0.710 129 L CA 0.561 55.358 54.840 -0.070 0.000 2.990 129 L CB -1.110 40.916 42.059 -0.055 0.000 0.803 129 L HN 0.540 nan 8.230 nan 0.000 0.711 130 L N 2.670 123.706 121.223 -0.311 0.000 2.437 130 L HA 0.165 4.462 4.340 -0.072 0.000 0.243 130 L C 0.362 176.986 176.870 -0.410 0.000 1.346 130 L CA 0.608 55.210 54.840 -0.396 0.000 1.233 130 L CB -0.082 41.733 42.059 -0.406 0.000 1.436 130 L HN 0.233 nan 8.230 nan 0.000 0.416 131 Q N 1.151 120.633 119.800 -0.530 0.000 2.375 131 Q HA 0.572 4.869 4.340 -0.072 0.000 0.271 131 Q C -0.193 175.593 176.000 -0.356 0.000 1.074 131 Q CA -0.851 54.617 55.803 -0.558 0.000 0.808 131 Q CB 2.745 30.870 28.738 -1.021 0.000 1.327 131 Q HN 0.498 nan 8.270 nan 0.000 0.441 132 A N 0.901 123.590 122.820 -0.217 0.000 2.565 132 A HA 0.371 4.648 4.320 -0.072 0.000 0.237 132 A C 1.253 178.828 177.584 -0.014 0.000 1.053 132 A CA 1.279 53.250 52.037 -0.109 0.000 0.755 132 A CB -0.647 18.299 19.000 -0.089 0.000 0.980 132 A HN 1.084 nan 8.150 nan 0.000 0.506 133 G N 0.715 109.537 108.800 0.035 0.000 2.299 133 G HA2 -0.245 3.672 3.960 -0.072 0.000 0.237 133 G HA3 -0.245 3.672 3.960 -0.072 0.000 0.237 133 G C 0.164 175.182 174.900 0.197 0.000 1.027 133 G CA 0.418 45.583 45.100 0.108 0.000 0.619 133 G HN 0.834 nan 8.290 nan 0.000 0.513 134 Y N 2.096 122.363 120.300 -0.055 0.000 2.511 134 Y HA 0.519 5.026 4.550 -0.072 0.000 0.332 134 Y C 1.195 177.076 175.900 -0.032 0.000 1.177 134 Y CA -0.343 57.725 58.100 -0.053 0.000 1.422 134 Y CB 0.604 39.018 38.460 -0.077 0.000 1.271 134 Y HN 0.151 nan 8.280 nan 0.000 0.550 135 K N 1.780 122.215 120.400 0.058 0.000 2.130 135 K HA 0.644 4.921 4.320 -0.072 0.000 0.268 135 K C 0.312 176.884 176.600 -0.046 0.000 0.983 135 K CA -0.547 55.750 56.287 0.017 0.000 0.893 135 K CB 1.475 33.964 32.500 -0.018 0.000 1.066 135 K HN 0.858 nan 8.250 nan 0.000 0.450 136 G N 1.108 109.789 108.800 -0.198 0.000 2.932 136 G HA2 0.545 4.462 3.960 -0.072 0.000 0.283 136 G HA3 0.545 4.462 3.960 -0.072 0.000 0.283 136 G C -1.344 173.151 174.900 -0.674 0.000 1.336 136 G CA -0.621 44.048 45.100 -0.720 0.000 1.056 136 G HN 0.519 nan 8.290 nan 0.000 0.522 137 R N -0.681 119.407 120.500 -0.686 0.000 2.575 137 R HA 0.610 4.907 4.340 -0.072 0.000 0.293 137 R C -1.685 174.458 176.300 -0.261 0.000 0.983 137 R CA -0.429 55.491 56.100 -0.299 0.000 0.887 137 R CB 2.147 32.417 30.300 -0.049 0.000 1.184 137 R HN 0.338 nan 8.270 nan 0.000 0.445 138 V N 3.116 122.977 119.914 -0.088 0.000 2.555 138 V HA 0.561 4.638 4.120 -0.072 0.000 0.302 138 V C -0.280 175.825 176.094 0.019 0.000 1.038 138 V CA -0.603 61.733 62.300 0.059 0.000 0.887 138 V CB 1.982 33.936 31.823 0.219 0.000 0.991 138 V HN 1.000 nan 8.190 nan 0.000 0.434 139 T N 0.442 115.000 114.554 0.007 0.000 2.906 139 T HA 0.956 5.263 4.350 -0.072 0.000 0.295 139 T C -0.222 174.392 174.700 -0.144 0.000 1.061 139 T CA -0.345 61.691 62.100 -0.107 0.000 1.000 139 T CB 2.140 70.905 68.868 -0.171 0.000 1.103 139 T HN 1.418 nan 8.240 nan 0.000 0.486 140 G N -0.211 108.418 108.800 -0.286 0.000 2.328 140 G HA2 0.416 4.333 3.960 -0.072 0.000 0.295 140 G HA3 0.416 4.333 3.960 -0.072 0.000 0.295 140 G C -1.316 173.399 174.900 -0.309 0.000 1.413 140 G CA -0.850 44.090 45.100 -0.267 0.000 0.817 140 G HN 0.667 nan 8.290 nan 0.000 0.546 141 W N 1.141 122.464 121.300 0.039 0.000 3.102 141 W HA 0.388 5.006 4.660 -0.069 0.000 0.401 141 W C 1.038 177.579 176.519 0.036 0.000 1.070 141 W CA -0.163 57.195 57.345 0.022 0.000 1.921 141 W CB 0.867 30.339 29.460 0.020 0.000 1.118 141 W HN 0.807 nan 8.180 nan 0.000 0.647 142 G N 1.370 110.296 108.800 0.210 0.000 2.611 142 G HA2 0.020 3.937 3.960 -0.072 0.000 0.273 142 G HA3 0.020 3.937 3.960 -0.072 0.000 0.273 142 G C 0.236 175.206 174.900 0.116 0.000 1.305 142 G CA -0.473 44.721 45.100 0.157 0.000 1.010 142 G HN -0.100 nan 8.290 nan 0.000 0.509 143 N N -0.809 117.947 118.700 0.094 0.000 2.345 143 N HA -0.006 4.691 4.740 -0.072 0.000 0.243 143 N C 1.322 176.869 175.510 0.062 0.000 1.246 143 N CA -0.040 53.054 53.050 0.073 0.000 0.863 143 N CB 0.918 39.441 38.487 0.061 0.000 1.096 143 N HN 0.329 nan 8.380 nan 0.000 0.446 144 L N 0.370 121.625 121.223 0.053 0.000 2.509 144 L HA 0.130 4.427 4.340 -0.072 0.000 0.222 144 L C 0.498 177.391 176.870 0.039 0.000 1.123 144 L CA 0.870 55.736 54.840 0.043 0.000 0.856 144 L CB -0.035 42.046 42.059 0.038 0.000 0.985 144 L HN 0.349 nan 8.230 nan 0.000 0.456 145 K N -0.786 119.637 120.400 0.039 0.000 2.532 145 K HA 0.146 4.423 4.320 -0.072 0.000 0.265 145 K C 0.178 176.799 176.600 0.035 0.000 0.948 145 K CA -0.523 55.785 56.287 0.034 0.000 0.842 145 K CB 2.595 35.112 32.500 0.029 0.000 1.392 145 K HN -0.229 nan 8.250 nan 0.000 0.436 146 E N 0.706 120.925 120.200 0.032 0.000 2.077 146 E HA -0.132 4.176 4.350 -0.072 0.000 0.193 146 E C 0.309 176.926 176.600 0.030 0.000 0.989 146 E CA 1.710 58.130 56.400 0.032 0.000 0.800 146 E CB 0.360 30.077 29.700 0.028 0.000 0.746 146 E HN 0.667 nan 8.360 nan 0.000 0.452 151 Q N 0.972 120.800 119.800 0.047 0.000 2.257 151 Q HA 0.552 4.849 4.340 -0.072 0.000 0.262 151 Q C -2.395 173.642 176.000 0.062 0.000 0.997 151 Q CA -1.891 53.950 55.803 0.063 0.000 0.873 151 Q CB 2.622 31.398 28.738 0.063 0.000 1.312 151 Q HN 0.197 nan 8.270 nan 0.000 0.450 152 P HA 0.049 nan 4.420 nan 0.000 0.279 152 P C -0.091 177.257 177.300 0.079 0.000 1.252 152 P CA -0.222 62.922 63.100 0.075 0.000 0.811 152 P CB 1.841 33.590 31.700 0.083 0.000 1.035 153 S N 1.196 116.925 115.700 0.047 0.000 2.395 153 S HA 0.046 4.473 4.470 -0.072 0.000 0.225 153 S C 0.870 175.485 174.600 0.025 0.000 1.027 153 S CA 0.932 59.151 58.200 0.030 0.000 0.965 153 S CB -0.479 62.731 63.200 0.016 0.000 0.812 153 S HN 0.480 nan 8.310 nan 0.000 0.482 154 V N -0.962 118.951 119.914 -0.002 0.000 3.160 154 V HA 0.675 4.752 4.120 -0.072 0.000 0.310 154 V C -0.401 175.635 176.094 -0.096 0.000 1.181 154 V CA -1.490 60.740 62.300 -0.116 0.000 1.047 154 V CB 1.120 32.649 31.823 -0.490 0.000 1.068 154 V HN 0.244 nan 8.190 nan 0.000 0.441 155 L N 2.772 123.848 121.223 -0.244 0.000 2.615 155 L HA 0.213 4.510 4.340 -0.072 0.000 0.284 155 L C 0.251 176.916 176.870 -0.341 0.000 1.237 155 L CA 1.292 55.765 54.840 -0.611 0.000 0.905 155 L CB -0.138 41.523 42.059 -0.663 0.000 1.149 155 L HN 0.847 nan 8.230 nan 0.000 0.499 156 Q N 3.910 123.521 119.800 -0.315 0.000 2.226 156 Q HA 0.618 4.915 4.340 -0.072 0.000 0.256 156 Q C -1.005 174.902 176.000 -0.155 0.000 0.962 156 Q CA -0.545 55.162 55.803 -0.161 0.000 0.887 156 Q CB 2.300 30.986 28.738 -0.087 0.000 1.282 156 Q HN 0.572 nan 8.270 nan 0.000 0.449 157 V N 0.968 120.830 119.914 -0.087 0.000 2.841 157 V HA 0.762 4.839 4.120 -0.072 0.000 0.310 157 V C -1.580 174.505 176.094 -0.016 0.000 1.090 157 V CA -0.667 61.593 62.300 -0.066 0.000 0.930 157 V CB 2.359 34.134 31.823 -0.079 0.000 1.014 157 V HN 0.526 nan 8.190 nan 0.000 0.425 158 V N 5.873 125.789 119.914 0.003 0.000 2.891 158 V HA 0.646 4.723 4.120 -0.072 0.000 0.304 158 V C -1.285 174.828 176.094 0.032 0.000 1.171 158 V CA -0.675 61.650 62.300 0.041 0.000 0.943 158 V CB 2.647 34.515 31.823 0.074 0.000 1.037 158 V HN 0.994 nan 8.190 nan 0.000 0.427 159 N N 5.879 124.612 118.700 0.055 0.000 2.421 159 N HA 0.731 5.428 4.740 -0.072 0.000 0.285 159 N C -1.161 174.376 175.510 0.046 0.000 1.027 159 N CA -0.163 52.902 53.050 0.025 0.000 0.918 159 N CB 1.838 40.355 38.487 0.050 0.000 1.152 159 N HN 0.595 nan 8.380 nan 0.000 0.485 160 L N 2.534 123.736 121.223 -0.036 0.000 2.422 160 L HA 0.542 4.839 4.340 -0.072 0.000 0.264 160 L C -2.442 174.372 176.870 -0.093 0.000 0.984 160 L CA -1.895 52.870 54.840 -0.125 0.000 0.819 160 L CB 3.216 45.291 42.059 0.027 0.000 1.330 160 L HN 0.266 nan 8.230 nan 0.000 0.410 161 P HA 0.262 nan 4.420 nan 0.000 0.285 161 P C -0.430 176.856 177.300 -0.023 0.000 1.259 161 P CA -0.267 62.772 63.100 -0.103 0.000 0.794 161 P CB 1.202 32.799 31.700 -0.172 0.000 0.940 162 I N 2.382 122.970 120.570 0.030 0.000 2.692 162 I HA 0.042 4.169 4.170 -0.072 0.000 0.284 162 I C 0.690 176.755 176.117 -0.087 0.000 1.159 162 I CA 0.033 61.307 61.300 -0.044 0.000 1.423 162 I CB 0.530 38.452 38.000 -0.129 0.000 1.380 162 I HN 0.070 nan 8.210 nan 0.000 0.580 163 V N 5.548 125.378 119.914 -0.140 0.000 2.630 163 V HA 0.185 4.262 4.120 -0.072 0.000 0.305 163 V C -0.090 175.894 176.094 -0.183 0.000 1.046 163 V CA -0.859 61.315 62.300 -0.210 0.000 0.934 163 V CB 1.783 33.346 31.823 -0.433 0.000 1.003 163 V HN 0.647 nan 8.190 nan 0.000 0.451 164 E N 2.548 122.656 120.200 -0.154 0.000 2.442 164 E HA 0.053 4.360 4.350 -0.072 0.000 0.262 164 E C 1.119 177.657 176.600 -0.103 0.000 1.004 164 E CA 0.226 56.561 56.400 -0.108 0.000 0.928 164 E CB 0.281 29.933 29.700 -0.080 0.000 0.937 164 E HN 0.389 nan 8.360 nan 0.000 0.446 165 R N 3.301 123.767 120.500 -0.055 0.000 2.105 165 R HA -0.133 4.165 4.340 -0.072 0.000 0.239 165 R C -0.814 175.485 176.300 -0.002 0.000 1.135 165 R CA 1.347 57.439 56.100 -0.014 0.000 0.967 165 R CB -1.098 29.214 30.300 0.020 0.000 0.861 165 R HN 0.474 nan 8.270 nan 0.000 0.442 166 P HA -0.072 nan 4.420 nan 0.000 0.219 166 P C 1.367 178.667 177.300 -0.001 0.000 1.150 166 P CA 0.881 63.984 63.100 0.005 0.000 0.814 166 P CB 0.121 31.822 31.700 0.001 0.000 0.787 167 V N -0.715 119.169 119.914 -0.051 0.000 2.358 167 V HA -0.260 3.817 4.120 -0.072 0.000 0.246 167 V C 2.474 178.507 176.094 -0.102 0.000 1.047 167 V CA 1.859 64.107 62.300 -0.086 0.000 1.035 167 V CB -1.417 30.302 31.823 -0.174 0.000 0.658 167 V HN 0.205 nan 8.190 nan 0.000 0.452 168 c N -0.112 118.397 118.600 -0.152 0.000 2.413 168 c HA -0.211 4.316 4.570 -0.072 0.000 0.277 168 c C 2.803 177.027 174.090 0.223 0.000 1.228 168 c CA 1.650 57.953 56.329 -0.043 0.000 1.731 168 c CB -0.943 41.532 42.510 -0.059 0.000 2.042 168 c HN 0.613 nan 8.230 nan 0.000 0.468 169 K N 0.713 121.212 120.400 0.164 0.000 2.063 169 K HA -0.181 4.096 4.320 -0.072 0.000 0.208 169 K C 1.242 177.929 176.600 0.145 0.000 1.048 169 K CA 1.956 58.344 56.287 0.167 0.000 0.928 169 K CB -0.266 32.299 32.500 0.108 0.000 0.713 169 K HN 0.366 nan 8.250 nan 0.000 0.442 170 D N -0.001 120.467 120.400 0.115 0.000 2.371 170 D HA -0.070 4.527 4.640 -0.072 0.000 0.221 170 D C 1.465 177.852 176.300 0.144 0.000 0.986 170 D CA 0.914 54.978 54.000 0.107 0.000 0.899 170 D CB 0.222 41.070 40.800 0.079 0.000 0.902 170 D HN 0.330 nan 8.370 nan 0.000 0.530 171 S N -1.760 114.066 115.700 0.210 0.000 2.575 171 S HA 0.095 4.523 4.470 -0.072 0.000 0.215 171 S C 0.852 175.596 174.600 0.239 0.000 0.966 171 S CA -0.226 58.132 58.200 0.264 0.000 0.911 171 S CB 0.620 64.087 63.200 0.446 0.000 0.780 171 S HN 0.056 nan 8.310 nan 0.000 0.514 172 T N 0.108 114.788 114.554 0.209 0.000 2.868 172 T HA 0.469 4.776 4.350 -0.072 0.000 0.306 172 T C -0.128 174.632 174.700 0.099 0.000 1.224 172 T CA -0.792 61.411 62.100 0.173 0.000 1.012 172 T CB 1.585 70.595 68.868 0.237 0.000 1.221 172 T HN 0.123 nan 8.240 nan 0.000 0.499 173 R N 1.343 121.875 120.500 0.053 0.000 2.276 173 R HA 0.286 4.583 4.340 -0.072 0.000 0.196 173 R C 0.726 177.006 176.300 -0.034 0.000 0.961 173 R CA 0.030 56.136 56.100 0.010 0.000 1.024 173 R CB 0.124 30.421 30.300 -0.004 0.000 0.940 173 R HN 0.476 nan 8.270 nan 0.000 0.480 174 I N 2.003 122.535 120.570 -0.063 0.000 2.634 174 I HA 0.009 4.136 4.170 -0.072 0.000 0.284 174 I C 0.804 176.862 176.117 -0.098 0.000 1.124 174 I CA -0.079 61.117 61.300 -0.174 0.000 1.417 174 I CB 0.496 38.232 38.000 -0.440 0.000 1.396 174 I HN 0.030 nan 8.210 nan 0.000 0.571 175 R N 5.792 126.222 120.500 -0.117 0.000 2.296 175 R HA 0.238 4.535 4.340 -0.072 0.000 0.323 175 R C -0.624 175.663 176.300 -0.021 0.000 1.067 175 R CA -0.530 55.536 56.100 -0.055 0.000 0.946 175 R CB 0.335 30.593 30.300 -0.069 0.000 0.991 175 R HN 0.355 nan 8.270 nan 0.000 0.448 176 I N 4.150 124.753 120.570 0.056 0.000 2.472 176 I HA 0.157 4.284 4.170 -0.072 0.000 0.290 176 I C 1.033 177.214 176.117 0.107 0.000 1.016 176 I CA -0.074 61.308 61.300 0.136 0.000 1.348 176 I CB 1.110 39.246 38.000 0.227 0.000 1.417 176 I HN 0.733 nan 8.210 nan 0.000 0.521 177 T N 0.143 114.773 114.554 0.125 0.000 2.927 177 T HA 0.375 4.682 4.350 -0.072 0.000 0.286 177 T C 0.529 175.294 174.700 0.108 0.000 1.040 177 T CA -0.626 61.524 62.100 0.083 0.000 1.010 177 T CB 1.703 70.599 68.868 0.046 0.000 1.177 177 T HN 0.411 nan 8.240 nan 0.000 0.546 178 D N 0.416 120.853 120.400 0.063 0.000 2.350 178 D HA -0.006 4.591 4.640 -0.072 0.000 0.216 178 D C 1.079 177.406 176.300 0.045 0.000 0.968 178 D CA 0.614 54.646 54.000 0.053 0.000 0.894 178 D CB -0.134 40.666 40.800 0.000 0.000 0.909 178 D HN 0.455 nan 8.370 nan 0.000 0.520 179 N N -0.133 118.602 118.700 0.058 0.000 2.370 179 N HA 0.077 4.774 4.740 -0.072 0.000 0.198 179 N C 0.102 175.742 175.510 0.216 0.000 1.156 179 N CA 0.243 53.339 53.050 0.077 0.000 0.839 179 N CB 0.463 38.959 38.487 0.015 0.000 0.989 179 N HN 0.284 nan 8.380 nan 0.000 0.468 180 M N 0.087 119.847 119.600 0.268 0.000 2.572 180 M HA 0.461 4.898 4.480 -0.072 0.000 0.299 180 M C -1.141 175.362 176.300 0.339 0.000 1.205 180 M CA -1.040 54.427 55.300 0.277 0.000 0.876 180 M CB 2.519 35.321 32.600 0.336 0.000 1.728 180 M HN -0.063 nan 8.290 nan 0.000 0.458 181 F N -0.001 120.021 119.950 0.121 0.000 2.629 181 F HA 0.918 5.401 4.527 -0.072 0.000 0.316 181 F C -0.934 174.741 175.800 -0.208 0.000 1.081 181 F CA -1.423 56.550 58.000 -0.044 0.000 0.954 181 F CB 0.908 39.817 39.000 -0.151 0.000 1.337 181 F HN 0.823 nan 8.300 nan 0.000 0.474 182 c N 1.698 120.178 118.600 -0.200 0.000 2.667 182 c HA 1.026 5.553 4.570 -0.072 0.000 0.323 182 c C -0.626 173.345 174.090 -0.198 0.000 1.214 182 c CA -0.071 55.919 56.329 -0.566 0.000 1.721 182 c CB 0.790 42.487 42.510 -1.354 0.000 2.275 182 c HN 1.581 nan 8.230 nan 0.000 0.491 183 A N 1.576 124.338 122.820 -0.097 0.000 2.520 183 A HA 0.729 5.006 4.320 -0.072 0.000 0.298 183 A C -1.571 176.107 177.584 0.156 0.000 1.051 183 A CA -0.432 51.617 52.037 0.020 0.000 0.690 183 A CB 0.641 19.636 19.000 -0.008 0.000 1.281 183 A HN 0.905 nan 8.150 nan 0.000 0.402 184 Y N 1.047 121.451 120.300 0.172 0.000 2.301 184 Y HA 0.299 4.805 4.550 -0.073 0.000 0.328 184 Y C 1.488 177.494 175.900 0.176 0.000 1.242 184 Y CA 0.224 58.417 58.100 0.155 0.000 1.323 184 Y CB 1.165 39.675 38.460 0.083 0.000 1.266 184 Y HN 0.749 nan 8.280 nan 0.000 0.527 185 K N 1.039 121.661 120.400 0.371 0.000 2.400 185 K HA 0.039 4.316 4.320 -0.072 0.000 0.194 185 K C -0.048 176.651 176.600 0.166 0.000 1.033 185 K CA 0.101 56.559 56.287 0.286 0.000 1.021 185 K CB 0.028 32.681 32.500 0.254 0.000 0.808 185 K HN 0.579 nan 8.250 nan 0.000 0.505 186 K N 0.941 121.112 120.400 -0.381 0.000 2.734 186 K HA -0.270 4.007 4.320 -0.072 0.000 0.553 186 K C -0.213 176.167 176.600 -0.366 0.000 2.461 186 K CA 1.134 57.075 56.287 -0.576 0.000 1.892 186 K CB -0.089 31.656 32.500 -1.258 0.000 1.781 186 K HN 0.205 nan 8.250 nan 0.000 0.604 187 R N -0.631 119.791 120.500 -0.130 0.000 2.947 187 R HA 0.778 5.075 4.340 -0.072 0.000 0.253 187 R C -0.462 175.965 176.300 0.212 0.000 1.208 187 R CA -0.755 55.404 56.100 0.098 0.000 1.012 187 R CB 2.175 32.498 30.300 0.038 0.000 1.267 187 R HN 0.862 nan 8.270 nan 0.000 0.473 188 G N 0.804 109.706 108.800 0.171 0.000 2.435 188 G HA2 0.270 4.187 3.960 -0.072 0.000 0.603 188 G HA3 0.270 4.187 3.960 -0.072 0.000 0.603 188 G C -2.043 172.941 174.900 0.140 0.000 1.496 188 G CA -0.603 44.590 45.100 0.155 0.000 0.896 188 G HN 0.596 nan 8.290 nan 0.000 0.657 189 D N -0.571 119.898 120.400 0.115 0.000 2.742 189 D HA 0.729 5.326 4.640 -0.072 0.000 0.262 189 D C 0.295 176.660 176.300 0.108 0.000 1.240 189 D CA 0.667 54.735 54.000 0.114 0.000 0.752 189 D CB 1.510 42.352 40.800 0.070 0.000 1.290 189 D HN 1.272 nan 8.370 nan 0.000 0.420 190 A N 0.267 123.158 122.820 0.119 0.000 2.296 190 A HA 0.695 4.972 4.320 -0.072 0.000 0.264 190 A C 0.098 177.725 177.584 0.070 0.000 1.097 190 A CA -0.114 51.985 52.037 0.103 0.000 0.811 190 A CB 0.603 19.667 19.000 0.107 0.000 1.072 190 A HN 0.683 nan 8.150 nan 0.000 0.495 191 c N -0.903 117.742 118.600 0.075 0.000 3.292 191 c HA 0.600 5.127 4.570 -0.072 0.000 0.369 191 c C -0.357 173.783 174.090 0.083 0.000 1.664 191 c CA -0.369 56.001 56.329 0.068 0.000 1.204 191 c CB 1.115 43.663 42.510 0.063 0.000 1.978 191 c HN 1.099 nan 8.230 nan 0.000 0.435 192 E N 0.457 120.703 120.200 0.077 0.000 2.694 192 E HA 0.371 4.678 4.350 -0.072 0.000 0.250 192 E C 0.914 177.578 176.600 0.106 0.000 0.963 192 E CA 1.986 58.438 56.400 0.086 0.000 0.949 192 E CB -0.324 29.417 29.700 0.069 0.000 0.911 192 E HN 1.581 nan 8.360 nan 0.000 0.500 193 G N 4.635 113.511 108.800 0.128 0.000 2.254 193 G HA2 -0.244 3.673 3.960 -0.072 0.000 0.225 193 G HA3 -0.244 3.673 3.960 -0.072 0.000 0.225 193 G C 0.749 175.757 174.900 0.181 0.000 1.003 193 G CA 0.235 45.426 45.100 0.152 0.000 0.622 193 G HN 0.591 nan 8.290 nan 0.000 0.507 194 D N 1.107 121.602 120.400 0.158 0.000 2.346 194 D HA 0.156 4.753 4.640 -0.072 0.000 0.206 194 D C 1.866 178.267 176.300 0.169 0.000 1.001 194 D CA 0.968 55.061 54.000 0.155 0.000 0.871 194 D CB 0.230 41.104 40.800 0.122 0.000 0.943 194 D HN 0.687 nan 8.370 nan 0.000 0.518 195 S N -0.688 115.125 115.700 0.189 0.000 2.573 195 S HA 0.342 4.769 4.470 -0.072 0.000 0.277 195 S C 1.498 176.205 174.600 0.179 0.000 1.346 195 S CA 0.346 58.687 58.200 0.235 0.000 1.034 195 S CB 1.545 64.999 63.200 0.423 0.000 0.879 195 S HN 0.347 nan 8.310 nan 0.000 0.528 196 G N 1.385 110.273 108.800 0.146 0.000 2.253 196 G HA2 -0.138 3.779 3.960 -0.072 0.000 0.251 196 G HA3 -0.138 3.779 3.960 -0.072 0.000 0.251 196 G C 0.593 175.584 174.900 0.152 0.000 0.998 196 G CA 0.165 45.315 45.100 0.083 0.000 0.621 196 G HN 1.447 nan 8.290 nan 0.000 0.524 197 G N 0.799 109.708 108.800 0.182 0.000 2.651 197 G HA2 0.590 4.507 3.960 -0.072 0.000 0.260 197 G HA3 0.590 4.507 3.960 -0.072 0.000 0.260 197 G C -2.036 173.009 174.900 0.241 0.000 1.216 197 G CA -0.184 45.036 45.100 0.200 0.000 0.913 197 G HN 0.392 nan 8.290 nan 0.000 0.535 198 P HA 0.322 nan 4.420 nan 0.000 0.290 198 P C -1.505 175.986 177.300 0.318 0.000 1.275 198 P CA -0.574 62.692 63.100 0.275 0.000 0.841 198 P CB 1.624 33.464 31.700 0.235 0.000 1.042 199 F N 4.641 124.703 119.950 0.186 0.000 2.375 199 F HA 0.397 4.881 4.527 -0.071 0.000 0.361 199 F C -0.533 175.347 175.800 0.134 0.000 1.117 199 F CA -0.631 57.438 58.000 0.114 0.000 1.037 199 F CB 0.768 39.754 39.000 -0.024 0.000 1.192 199 F HN 0.167 nan 8.300 nan 0.000 0.452 200 V N 4.337 124.217 119.914 -0.056 0.000 2.881 200 V HA 0.710 4.787 4.120 -0.072 0.000 0.316 200 V C -0.641 175.499 176.094 0.078 0.000 1.070 200 V CA -0.932 61.432 62.300 0.107 0.000 0.976 200 V CB 2.054 34.001 31.823 0.207 0.000 1.038 200 V HN 0.825 nan 8.190 nan 0.000 0.446 201 M N 2.409 122.126 119.600 0.194 0.000 2.501 201 M HA 0.526 4.963 4.480 -0.072 0.000 0.293 201 M C -0.913 175.324 176.300 -0.105 0.000 1.192 201 M CA -0.568 54.762 55.300 0.050 0.000 0.886 201 M CB 2.787 35.407 32.600 0.034 0.000 1.710 201 M HN 0.797 nan 8.290 nan 0.000 0.457 202 K N 1.379 121.459 120.400 -0.534 0.000 2.281 202 K HA 0.349 4.626 4.320 -0.072 0.000 0.272 202 K C 0.282 176.639 176.600 -0.406 0.000 1.048 202 K CA -0.147 55.601 56.287 -0.900 0.000 0.898 202 K CB 1.430 32.964 32.500 -1.610 0.000 1.128 202 K HN 0.755 nan 8.250 nan 0.000 0.460 203 S N 3.944 119.532 115.700 -0.187 0.000 2.159 203 S HA -0.183 4.244 4.470 -0.072 0.000 0.163 203 S C 0.842 175.360 174.600 -0.138 0.000 1.394 203 S CA 1.529 59.675 58.200 -0.090 0.000 2.434 203 S CB -0.256 62.978 63.200 0.058 0.000 0.341 203 S HN 1.034 nan 8.310 nan 0.000 0.348 204 N N 1.228 119.922 118.700 -0.010 0.000 2.300 204 N HA -0.319 4.378 4.740 -0.072 0.000 0.235 204 N C -0.088 175.414 175.510 -0.013 0.000 1.305 204 N CA 1.771 54.825 53.050 0.006 0.000 0.781 204 N CB -2.556 35.960 38.487 0.048 0.000 1.217 204 N HN 0.677 nan 8.380 nan 0.000 0.603 205 N N -2.117 116.549 118.700 -0.057 0.000 2.714 205 N HA -0.227 4.470 4.740 -0.072 0.000 0.250 205 N C -0.836 174.596 175.510 -0.131 0.000 1.117 205 N CA 1.364 54.348 53.050 -0.110 0.000 0.719 205 N CB -0.843 37.603 38.487 -0.068 0.000 1.081 205 N HN 0.664 nan 8.380 nan 0.000 0.557 206 R N -0.885 119.545 120.500 -0.117 0.000 2.604 206 R HA 0.386 4.683 4.340 -0.072 0.000 0.287 206 R C -0.495 175.636 176.300 -0.281 0.000 0.970 206 R CA -0.639 55.369 56.100 -0.153 0.000 0.946 206 R CB 0.755 30.933 30.300 -0.205 0.000 1.127 206 R HN 0.121 nan 8.270 nan 0.000 0.473 207 W N 2.083 123.239 121.300 -0.239 0.000 2.287 207 W HA 0.240 4.861 4.660 -0.065 0.000 0.313 207 W C -0.422 175.751 176.519 -0.576 0.000 1.267 207 W CA 0.117 57.284 57.345 -0.297 0.000 1.201 207 W CB 0.435 29.708 29.460 -0.312 0.000 1.196 207 W HN 0.396 nan 8.180 nan 0.000 0.536 208 Y N 1.289 121.584 120.300 -0.008 0.000 2.409 208 Y HA 0.210 4.718 4.550 -0.071 0.000 0.343 208 Y C 0.137 176.024 175.900 -0.022 0.000 0.973 208 Y CA -1.365 56.704 58.100 -0.051 0.000 1.064 208 Y CB 1.832 40.274 38.460 -0.030 0.000 1.207 208 Y HN 0.313 nan 8.280 nan 0.000 0.452 209 Q N 3.550 123.408 119.800 0.097 0.000 2.361 209 Q HA 0.204 4.501 4.340 -0.072 0.000 0.250 209 Q C 0.035 176.177 176.000 0.238 0.000 1.023 209 Q CA -0.361 55.521 55.803 0.132 0.000 0.915 209 Q CB 0.600 29.380 28.738 0.070 0.000 1.238 209 Q HN 0.759 nan 8.270 nan 0.000 0.451 210 M N 1.891 121.673 119.600 0.304 0.000 2.486 210 M HA 0.268 4.705 4.480 -0.072 0.000 0.264 210 M C 0.751 177.286 176.300 0.392 0.000 1.125 210 M CA 0.555 56.019 55.300 0.272 0.000 1.144 210 M CB 0.060 32.760 32.600 0.167 0.000 1.353 210 M HN 0.569 nan 8.290 nan 0.000 0.466 211 G N 0.144 109.248 108.800 0.506 0.000 2.725 211 G HA2 0.733 4.650 3.960 -0.072 0.000 0.288 211 G HA3 0.733 4.650 3.960 -0.072 0.000 0.288 211 G C -1.465 173.661 174.900 0.375 0.000 1.399 211 G CA -0.604 44.758 45.100 0.436 0.000 0.859 211 G HN 0.125 nan 8.290 nan 0.000 0.479 212 I N 0.425 121.174 120.570 0.299 0.000 2.465 212 I HA 0.265 4.392 4.170 -0.072 0.000 0.291 212 I C -0.013 176.251 176.117 0.245 0.000 1.014 212 I CA -1.062 60.403 61.300 0.274 0.000 1.093 212 I CB 2.413 40.532 38.000 0.199 0.000 1.267 212 I HN 0.125 nan 8.210 nan 0.000 0.431 213 V N 5.144 125.208 119.914 0.250 0.000 2.452 213 V HA -0.054 4.023 4.120 -0.072 0.000 0.286 213 V C 0.942 177.066 176.094 0.051 0.000 0.995 213 V CA 0.802 63.111 62.300 0.015 0.000 1.116 213 V CB 0.604 32.498 31.823 0.119 0.000 0.954 213 V HN 0.978 nan 8.190 nan 0.000 0.473 214 S N 5.580 121.219 115.700 -0.101 0.000 2.811 214 S HA 0.296 4.723 4.470 -0.072 0.000 0.237 214 S C 0.085 174.786 174.600 0.168 0.000 1.038 214 S CA 0.021 58.321 58.200 0.167 0.000 0.881 214 S CB 0.467 63.781 63.200 0.189 0.000 0.815 214 S HN 0.871 nan 8.310 nan 0.000 0.582 215 W N -0.434 120.788 121.300 -0.129 0.000 2.989 215 W HA 0.624 5.241 4.660 -0.072 0.000 0.344 215 W C -0.592 175.911 176.519 -0.027 0.000 1.233 215 W CA -0.602 56.669 57.345 -0.123 0.000 1.187 215 W CB 0.337 29.713 29.460 -0.140 0.000 1.443 215 W HN 0.438 nan 8.180 nan 0.000 0.573 216 G N 0.363 109.337 108.800 0.290 0.000 2.559 216 G HA2 0.501 4.418 3.960 -0.072 0.000 0.291 216 G HA3 0.501 4.418 3.960 -0.072 0.000 0.291 216 G C -2.047 173.011 174.900 0.262 0.000 1.424 216 G CA -0.843 44.370 45.100 0.189 0.000 0.786 216 G HN 0.502 nan 8.290 nan 0.000 0.485 220 c N 0.638 119.258 118.600 0.033 0.000 3.246 220 c HA 0.796 5.323 4.570 -0.072 0.000 0.204 220 c C 0.196 174.299 174.090 0.022 0.000 1.879 220 c CA -0.561 55.787 56.329 0.031 0.000 1.318 220 c CB -1.401 41.132 42.510 0.039 0.000 2.288 220 c HN 0.613 nan 8.230 nan 0.000 0.530 221 R N 0.305 120.789 120.500 -0.026 0.000 3.329 221 R HA 0.159 4.456 4.340 -0.072 0.000 0.251 221 R C -2.103 174.156 176.300 -0.069 0.000 1.023 221 R CA -0.694 55.388 56.100 -0.030 0.000 1.009 221 R CB 0.770 31.061 30.300 -0.014 0.000 1.250 221 R HN 0.200 nan 8.270 nan 0.000 0.518 222 D N 0.673 121.045 120.400 -0.046 0.000 2.425 222 D HA 0.228 4.825 4.640 -0.072 0.000 0.247 222 D C 1.385 177.639 176.300 -0.076 0.000 1.147 222 D CA 1.986 55.952 54.000 -0.056 0.000 0.879 222 D CB 1.100 41.890 40.800 -0.016 0.000 1.179 222 D HN 0.776 nan 8.370 nan 0.000 0.456 223 G N 1.576 110.297 108.800 -0.133 0.000 2.179 223 G HA2 -0.244 3.673 3.960 -0.072 0.000 0.260 223 G HA3 -0.244 3.673 3.960 -0.072 0.000 0.260 223 G C 0.390 175.181 174.900 -0.182 0.000 0.977 223 G CA 0.185 45.231 45.100 -0.089 0.000 0.641 223 G HN 0.416 nan 8.290 nan 0.000 0.533 224 K N -0.575 119.617 120.400 -0.348 0.000 2.221 224 K HA 0.798 5.075 4.320 -0.072 0.000 0.243 224 K C -0.824 175.364 176.600 -0.686 0.000 0.968 224 K CA -0.671 55.462 56.287 -0.257 0.000 0.846 224 K CB 1.549 34.011 32.500 -0.062 0.000 1.141 224 K HN 0.198 nan 8.250 nan 0.000 0.434 225 Y N -1.536 118.778 120.300 0.023 0.000 2.581 225 Y HA 0.439 4.946 4.550 -0.072 0.000 0.345 225 Y C 0.712 176.492 175.900 -0.200 0.000 1.036 225 Y CA -1.077 56.956 58.100 -0.112 0.000 1.042 225 Y CB 2.024 40.329 38.460 -0.259 0.000 1.289 225 Y HN 0.688 nan 8.280 nan 0.000 0.471 226 G N 1.020 109.771 108.800 -0.082 0.000 2.395 226 G HA2 0.487 4.404 3.960 -0.072 0.000 0.283 226 G HA3 0.487 4.404 3.960 -0.072 0.000 0.283 226 G C -1.485 173.045 174.900 -0.617 0.000 1.178 226 G CA -0.161 44.791 45.100 -0.247 0.000 0.837 226 G HN 0.309 nan 8.290 nan 0.000 0.518 227 F N 0.371 119.776 119.950 -0.909 0.000 2.450 227 F HA 0.583 5.066 4.527 -0.072 0.000 0.332 227 F C -0.409 174.715 175.800 -1.126 0.000 1.093 227 F CA -0.386 57.007 58.000 -1.012 0.000 1.003 227 F CB 2.062 40.041 39.000 -1.702 0.000 1.151 227 F HN 0.327 nan 8.300 nan 0.000 0.474 228 Y N -0.178 119.737 120.300 -0.642 0.000 2.477 228 Y HA 0.390 4.896 4.550 -0.073 0.000 0.347 228 Y C 0.072 175.689 175.900 -0.471 0.000 0.981 228 Y CA -1.376 56.322 58.100 -0.671 0.000 1.033 228 Y CB 1.758 39.396 38.460 -1.371 0.000 1.245 228 Y HN 0.406 nan 8.280 nan 0.000 0.455 229 T N 2.667 117.209 114.554 -0.020 0.000 2.888 229 T HA -0.032 4.275 4.350 -0.072 0.000 0.301 229 T C -0.244 174.589 174.700 0.222 0.000 1.001 229 T CA -0.061 62.110 62.100 0.119 0.000 1.147 229 T CB -0.149 68.809 68.868 0.149 0.000 0.931 229 T HN 0.454 nan 8.240 nan 0.000 0.541 230 H N 4.325 123.518 119.070 0.205 0.000 3.004 230 H HA 0.173 4.686 4.556 -0.071 0.000 0.267 230 H C 0.953 176.424 175.328 0.239 0.000 1.165 230 H CA -0.551 55.702 56.048 0.341 0.000 1.450 230 H CB 0.048 29.990 29.762 0.300 0.000 1.488 230 H HN 0.384 nan 8.280 nan 0.000 0.478 231 V N 6.135 126.318 119.914 0.448 0.000 2.343 231 V HA -0.278 3.799 4.120 -0.072 0.000 0.247 231 V C 2.213 178.502 176.094 0.324 0.000 1.051 231 V CA 1.840 64.344 62.300 0.341 0.000 1.036 231 V CB -0.895 31.107 31.823 0.298 0.000 0.654 231 V HN 0.621 nan 8.190 nan 0.000 0.451 232 F N 1.332 121.502 119.950 0.367 0.000 2.171 232 F HA -0.145 4.339 4.527 -0.072 0.000 0.300 232 F C 2.527 178.436 175.800 0.182 0.000 1.090 232 F CA 1.544 59.699 58.000 0.259 0.000 1.293 232 F CB -0.329 38.817 39.000 0.243 0.000 1.013 232 F HN -0.037 nan 8.300 nan 0.000 0.486 233 R N 0.386 120.775 120.500 -0.185 0.000 2.193 233 R HA -0.051 4.246 4.340 -0.072 0.000 0.229 233 R C 1.650 177.803 176.300 -0.244 0.000 1.110 233 R CA 1.061 56.923 56.100 -0.397 0.000 0.988 233 R CB -0.689 29.361 30.300 -0.417 0.000 0.871 233 R HN 0.388 nan 8.270 nan 0.000 0.458 234 L N -0.073 121.101 121.223 -0.081 0.000 2.769 234 L HA 0.177 4.474 4.340 -0.072 0.000 0.240 234 L C 1.962 178.906 176.870 0.123 0.000 1.163 234 L CA -0.080 54.802 54.840 0.070 0.000 0.962 234 L CB 0.156 42.304 42.059 0.149 0.000 1.258 234 L HN -0.050 nan 8.230 nan 0.000 0.513 235 K N 0.920 121.281 120.400 -0.064 0.000 2.148 235 K HA -0.143 4.134 4.320 -0.072 0.000 0.204 235 K C 1.842 178.437 176.600 -0.009 0.000 1.050 235 K CA 1.182 57.455 56.287 -0.023 0.000 0.942 235 K CB 0.236 32.693 32.500 -0.071 0.000 0.724 235 K HN 0.213 nan 8.250 nan 0.000 0.446 236 K N -0.589 119.797 120.400 -0.025 0.000 2.097 236 K HA -0.201 4.076 4.320 -0.072 0.000 0.206 236 K C 1.755 178.385 176.600 0.050 0.000 1.049 236 K CA 1.693 57.983 56.287 0.005 0.000 0.933 236 K CB -0.247 32.260 32.500 0.011 0.000 0.717 236 K HN 0.314 nan 8.250 nan 0.000 0.442 237 W N 1.685 122.969 121.300 -0.026 0.000 2.381 237 W HA -0.095 4.521 4.660 -0.073 0.000 0.301 237 W C 1.476 177.961 176.519 -0.057 0.000 1.205 237 W CA 1.120 58.449 57.345 -0.027 0.000 1.285 237 W CB -0.178 29.306 29.460 0.041 0.000 1.133 237 W HN -0.092 nan 8.180 nan 0.000 0.521 238 I N 0.533 121.053 120.570 -0.084 0.000 2.163 238 I HA -0.363 3.764 4.170 -0.072 0.000 0.243 238 I C 2.533 178.369 176.117 -0.468 0.000 1.085 238 I CA 1.910 62.989 61.300 -0.369 0.000 1.347 238 I CB -0.798 37.158 38.000 -0.073 0.000 1.044 238 I HN 0.056 nan 8.210 nan 0.000 0.408 239 Q N 1.353 120.986 119.800 -0.277 0.000 2.084 239 Q HA -0.246 4.051 4.340 -0.072 0.000 0.202 239 Q C 2.107 177.922 176.000 -0.310 0.000 0.978 239 Q CA 1.826 57.476 55.803 -0.256 0.000 0.844 239 Q CB -0.222 28.435 28.738 -0.136 0.000 0.898 239 Q HN 0.287 nan 8.270 nan 0.000 0.426 240 K N -0.967 119.253 120.400 -0.301 0.000 2.032 240 K HA -0.153 4.125 4.320 -0.072 0.000 0.209 240 K C 1.860 178.229 176.600 -0.385 0.000 1.048 240 K CA 1.649 57.763 56.287 -0.288 0.000 0.927 240 K CB -0.169 32.199 32.500 -0.220 0.000 0.712 240 K HN 0.145 nan 8.250 nan 0.000 0.441 241 V N 1.386 120.946 119.914 -0.590 0.000 2.295 241 V HA -0.252 3.825 4.120 -0.072 0.000 0.246 241 V C 2.268 178.053 176.094 -0.514 0.000 1.049 241 V CA 1.797 63.760 62.300 -0.561 0.000 1.024 241 V CB -0.294 30.931 31.823 -0.995 0.000 0.648 241 V HN 0.344 nan 8.190 nan 0.000 0.447 242 I N -0.052 120.079 120.570 -0.731 0.000 2.315 242 I HA -0.190 3.937 4.170 -0.072 0.000 0.248 242 I C 2.180 178.104 176.117 -0.321 0.000 1.117 242 I CA 1.366 62.222 61.300 -0.740 0.000 1.404 242 I CB -0.405 37.057 38.000 -0.897 0.000 1.071 242 I HN 0.320 nan 8.210 nan 0.000 0.419 243 D N 0.440 120.663 120.400 -0.294 0.000 2.144 243 D HA -0.135 4.462 4.640 -0.072 0.000 0.200 243 D C 1.389 177.560 176.300 -0.216 0.000 0.978 243 D CA 0.760 54.640 54.000 -0.200 0.000 0.833 243 D CB -0.079 40.612 40.800 -0.180 0.000 0.961 243 D HN 0.359 nan 8.370 nan 0.000 0.470 255 F N 0.000 119.929 119.950 -0.035 0.000 2.286 255 F HA 0.000 4.484 4.527 -0.071 0.000 0.279 255 F CA 0.000 58.058 58.000 0.096 0.000 1.383 255 F CB 0.000 39.068 39.000 0.113 0.000 1.145 255 F HN 0.000 nan 8.300 nan 0.000 0.574