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 1ypk_1_H 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 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 0.000 176.146 176.117 0.048 0.000 1.063 16 I CA 0.000 61.329 61.300 0.048 0.000 1.566 16 I CB 0.000 38.013 38.000 0.021 0.000 1.214 17 V N 5.708 125.656 119.914 0.057 0.000 2.439 17 V HA 0.442 4.527 4.120 -0.059 0.000 0.282 17 V C 0.871 176.998 176.094 0.055 0.000 1.039 17 V CA -0.323 62.008 62.300 0.051 0.000 0.913 17 V CB 1.242 33.095 31.823 0.051 0.000 0.983 17 V HN 0.856 nan 8.190 nan 0.000 0.460 18 E N 1.618 121.844 120.200 0.043 0.000 2.637 18 E HA -0.181 4.133 4.350 -0.059 0.000 0.265 18 E C 0.575 177.203 176.600 0.047 0.000 1.073 18 E CA 0.982 57.407 56.400 0.041 0.000 0.778 18 E CB -1.194 28.532 29.700 0.044 0.000 1.362 18 E HN 1.009 nan 8.360 nan 0.000 0.413 19 G N 0.006 108.830 108.800 0.039 0.000 2.736 19 G HA2 0.693 4.618 3.960 -0.059 0.000 0.229 19 G HA3 0.693 4.618 3.960 -0.059 0.000 0.229 19 G C -0.061 174.850 174.900 0.018 0.000 1.380 19 G CA 0.375 45.495 45.100 0.033 0.000 1.040 19 G HN 0.367 nan 8.290 nan 0.000 0.568 20 S N -1.251 114.454 115.700 0.008 0.000 2.618 20 S HA 0.484 4.919 4.470 -0.059 0.000 0.277 20 S C -1.533 173.063 174.600 -0.007 0.000 1.138 20 S CA -0.762 57.441 58.200 0.005 0.000 0.844 20 S CB 1.943 65.149 63.200 0.010 0.000 1.127 20 S HN 0.338 nan 8.310 nan 0.000 0.474 21 D N 1.762 122.163 120.400 0.002 0.000 2.525 21 D HA 0.459 5.064 4.640 -0.059 0.000 0.235 21 D C 0.553 176.867 176.300 0.023 0.000 1.137 21 D CA 0.711 54.717 54.000 0.010 0.000 0.868 21 D CB 0.644 41.468 40.800 0.039 0.000 1.180 21 D HN 0.871 nan 8.370 nan 0.000 0.465 22 A N 2.893 125.733 122.820 0.033 0.000 2.351 22 A HA 0.206 4.491 4.320 -0.059 0.000 0.257 22 A C 0.504 178.147 177.584 0.097 0.000 1.087 22 A CA -0.419 51.638 52.037 0.033 0.000 0.798 22 A CB 0.303 19.292 19.000 -0.019 0.000 1.033 22 A HN 0.557 nan 8.150 nan 0.000 0.488 23 E N 0.615 120.807 120.200 -0.012 0.000 2.392 23 E HA 0.190 4.504 4.350 -0.059 0.000 0.259 23 E C -0.216 176.292 176.600 -0.153 0.000 1.108 23 E CA -0.558 55.802 56.400 -0.067 0.000 0.916 23 E CB 0.484 30.141 29.700 -0.073 0.000 0.989 23 E HN 0.453 nan 8.360 nan 0.000 0.432 24 I N 1.916 122.342 120.570 -0.239 0.000 2.683 24 I HA -0.040 4.094 4.170 -0.059 0.000 0.286 24 I C 1.533 177.572 176.117 -0.129 0.000 1.175 24 I CA 1.081 62.227 61.300 -0.258 0.000 1.429 24 I CB -0.435 37.453 38.000 -0.185 0.000 1.371 24 I HN 0.911 nan 8.210 nan 0.000 0.569 25 G N 5.474 114.224 108.800 -0.083 0.000 2.155 25 G HA2 -0.354 3.571 3.960 -0.059 0.000 0.257 25 G HA3 -0.354 3.571 3.960 -0.059 0.000 0.257 25 G C 1.017 175.744 174.900 -0.287 0.000 0.983 25 G CA 0.655 45.667 45.100 -0.147 0.000 0.676 25 G HN 0.613 nan 8.290 nan 0.000 0.528 26 M N -0.127 119.304 119.600 -0.281 0.000 2.254 26 M HA 0.206 4.650 4.480 -0.059 0.000 0.265 26 M C 1.445 177.380 176.300 -0.608 0.000 1.066 26 M CA 1.888 56.975 55.300 -0.356 0.000 1.123 26 M CB 0.261 32.716 32.600 -0.242 0.000 1.388 26 M HN 0.299 nan 8.290 nan 0.000 0.425 27 S N 0.250 115.562 115.700 -0.647 0.000 2.235 27 S HA 0.328 4.762 4.470 -0.059 0.000 0.152 27 S C -2.094 171.876 174.600 -1.050 0.000 1.649 27 S CA -1.250 56.344 58.200 -1.010 0.000 1.277 27 S CB 0.521 63.390 63.200 -0.552 0.000 1.299 27 S HN 0.192 nan 8.310 nan 0.000 0.388 28 P HA 0.066 nan 4.420 nan 0.000 0.237 28 P C 0.664 177.776 177.300 -0.313 0.000 1.178 28 P CA 0.267 63.037 63.100 -0.550 0.000 0.766 28 P CB -0.351 31.098 31.700 -0.418 0.000 0.876 29 W N -0.985 120.303 121.300 -0.020 0.000 3.197 29 W HA 0.379 5.008 4.660 -0.050 0.000 0.274 29 W C 0.646 177.191 176.519 0.045 0.000 1.297 29 W CA -0.571 56.776 57.345 0.003 0.000 1.662 29 W CB -1.440 28.014 29.460 -0.009 0.000 1.106 29 W HN -0.152 nan 8.180 nan 0.000 0.663 30 Q N 2.112 121.939 119.800 0.044 0.000 2.300 30 Q HA 0.282 4.587 4.340 -0.059 0.000 0.280 30 Q C -0.704 175.440 176.000 0.239 0.000 1.033 30 Q CA 0.309 56.194 55.803 0.137 0.000 0.903 30 Q CB 0.890 29.610 28.738 -0.031 0.000 1.195 30 Q HN 0.108 nan 8.270 nan 0.000 0.386 31 V N 5.483 125.572 119.914 0.291 0.000 2.680 31 V HA 0.424 4.508 4.120 -0.059 0.000 0.309 31 V C -0.365 175.962 176.094 0.389 0.000 1.052 31 V CA -0.876 61.601 62.300 0.295 0.000 0.908 31 V CB 1.839 33.799 31.823 0.228 0.000 1.001 31 V HN 0.936 nan 8.190 nan 0.000 0.431 32 M N 5.030 124.807 119.600 0.295 0.000 2.180 32 M HA 0.512 4.957 4.480 -0.059 0.000 0.350 32 M C -1.372 175.023 176.300 0.159 0.000 1.125 32 M CA -0.478 54.946 55.300 0.205 0.000 1.031 32 M CB 0.974 33.464 32.600 -0.183 0.000 1.623 32 M HN 0.585 nan 8.290 nan 0.000 0.451 33 L N 5.936 127.269 121.223 0.183 0.000 2.260 33 L HA 0.406 4.711 4.340 -0.059 0.000 0.289 33 L C -1.617 175.371 176.870 0.196 0.000 1.057 33 L CA -0.232 54.704 54.840 0.160 0.000 0.811 33 L CB 0.681 42.814 42.059 0.123 0.000 1.184 33 L HN 0.738 nan 8.230 nan 0.000 0.429 34 F N 5.475 125.425 119.950 0.000 0.000 2.467 34 F HA 0.448 4.950 4.527 -0.042 0.000 0.336 34 F C 0.365 176.156 175.800 -0.015 0.000 1.123 34 F CA -0.624 57.363 58.000 -0.021 0.000 0.964 34 F CB 1.152 40.127 39.000 -0.042 0.000 1.136 34 F HN 0.465 nan 8.300 nan 0.000 0.447 35 R N 2.115 122.360 120.500 -0.426 0.000 2.611 35 R HA 0.341 4.646 4.340 -0.059 0.000 0.243 35 R C -0.243 175.742 176.300 -0.525 0.000 1.260 35 R CA -0.433 55.453 56.100 -0.357 0.000 1.095 35 R CB 0.848 30.989 30.300 -0.264 0.000 1.259 35 R HN 0.647 nan 8.270 nan 0.000 0.575 36 S N 1.204 116.823 115.700 -0.134 0.000 2.498 36 S HA 0.166 4.601 4.470 -0.059 0.000 0.281 36 S C -2.121 172.415 174.600 -0.107 0.000 1.265 36 S CA -1.360 56.775 58.200 -0.109 0.000 1.071 36 S CB 0.334 63.494 63.200 -0.066 0.000 0.894 36 S HN 0.296 nan 8.310 nan 0.000 0.491 37 P HA 0.148 nan 4.420 nan 0.000 0.271 37 P C -0.758 176.410 177.300 -0.220 0.000 1.216 37 P CA -0.313 62.713 63.100 -0.124 0.000 0.776 37 P CB 0.324 31.968 31.700 -0.092 0.000 0.881 38 Q N 2.893 122.554 119.800 -0.231 0.000 2.276 38 Q HA 0.074 4.379 4.340 -0.059 0.000 0.267 38 Q C 0.457 176.176 176.000 -0.469 0.000 1.135 38 Q CA 0.624 56.151 55.803 -0.461 0.000 0.910 38 Q CB 0.133 28.795 28.738 -0.125 0.000 1.271 38 Q HN 0.578 nan 8.270 nan 0.000 0.417 39 E N 1.533 121.306 120.200 -0.711 0.000 2.445 39 E HA 0.361 4.676 4.350 -0.059 0.000 0.279 39 E C -1.373 175.081 176.600 -0.243 0.000 1.018 39 E CA -1.056 55.150 56.400 -0.323 0.000 0.816 39 E CB 0.930 30.538 29.700 -0.154 0.000 1.356 39 E HN 0.300 nan 8.360 nan 0.000 0.462 40 L N 1.905 123.136 121.223 0.013 0.000 2.361 40 L HA 0.225 4.530 4.340 -0.059 0.000 0.278 40 L C 0.045 176.951 176.870 0.058 0.000 1.113 40 L CA -0.082 54.819 54.840 0.101 0.000 0.849 40 L CB 0.481 42.617 42.059 0.130 0.000 1.155 40 L HN 0.822 nan 8.230 nan 0.000 0.452 41 L N 4.171 125.432 121.223 0.062 0.000 2.071 41 L HA 0.156 4.461 4.340 -0.059 0.000 0.201 41 L C 0.362 177.288 176.870 0.093 0.000 1.076 41 L CA 1.088 55.960 54.840 0.052 0.000 0.755 41 L CB 0.208 42.289 42.059 0.036 0.000 0.915 41 L HN 0.770 nan 8.230 nan 0.000 0.445 42 c N -2.883 115.793 118.600 0.126 0.000 3.275 42 c HA 0.551 5.085 4.570 -0.059 0.000 0.340 42 c C 0.248 174.460 174.090 0.203 0.000 1.366 42 c CA -1.101 55.312 56.329 0.141 0.000 1.227 42 c CB 0.689 43.244 42.510 0.075 0.000 1.512 42 c HN 0.437 nan 8.230 nan 0.000 0.461 43 G N 0.281 109.206 108.800 0.209 0.000 2.528 43 G HA2 0.819 4.744 3.960 -0.059 0.000 0.289 43 G HA3 0.819 4.744 3.960 -0.059 0.000 0.289 43 G C -0.521 174.494 174.900 0.192 0.000 1.192 43 G CA 0.551 45.795 45.100 0.240 0.000 0.921 43 G HN 1.744 nan 8.290 nan 0.000 0.512 44 A N -0.736 122.212 122.820 0.213 0.000 2.515 44 A HA 0.809 5.094 4.320 -0.059 0.000 0.292 44 A C -0.426 177.294 177.584 0.227 0.000 1.065 44 A CA 0.123 52.279 52.037 0.199 0.000 0.641 44 A CB 0.909 20.020 19.000 0.184 0.000 1.306 44 A HN 2.141 nan 8.150 nan 0.000 0.441 45 S N -0.512 115.323 115.700 0.224 0.000 2.546 45 S HA 0.672 5.107 4.470 -0.059 0.000 0.274 45 S C -1.252 173.489 174.600 0.235 0.000 1.121 45 S CA -0.590 57.760 58.200 0.250 0.000 0.887 45 S CB 1.462 64.799 63.200 0.228 0.000 1.094 45 S HN 1.773 nan 8.310 nan 0.000 0.474 46 L N 3.391 124.767 121.223 0.256 0.000 2.278 46 L HA 0.511 4.816 4.340 -0.059 0.000 0.287 46 L C 0.608 177.586 176.870 0.180 0.000 1.072 46 L CA -0.303 54.672 54.840 0.225 0.000 0.819 46 L CB 0.274 42.459 42.059 0.210 0.000 1.176 46 L HN 0.857 nan 8.230 nan 0.000 0.435 47 I N 0.989 121.670 120.570 0.184 0.000 4.057 47 I HA 0.399 4.534 4.170 -0.059 0.000 0.334 47 I C 0.318 176.527 176.117 0.153 0.000 1.308 47 I CA 0.241 61.620 61.300 0.130 0.000 1.125 47 I CB 0.062 38.134 38.000 0.120 0.000 1.034 47 I HN 0.590 nan 8.210 nan 0.000 0.401 48 S N 0.434 116.280 115.700 0.243 0.000 2.683 48 S HA 0.180 4.615 4.470 -0.059 0.000 0.269 48 S C -0.247 174.585 174.600 0.387 0.000 1.165 48 S CA -0.018 58.369 58.200 0.310 0.000 0.840 48 S CB 0.852 64.239 63.200 0.313 0.000 1.169 48 S HN 0.248 nan 8.310 nan 0.000 0.490 49 D N -0.310 120.306 120.400 0.360 0.000 2.363 49 D HA 0.084 4.689 4.640 -0.059 0.000 0.220 49 D C 1.039 177.405 176.300 0.109 0.000 0.994 49 D CA 0.380 54.512 54.000 0.220 0.000 0.890 49 D CB -0.094 40.620 40.800 -0.145 0.000 0.906 49 D HN 0.462 nan 8.370 nan 0.000 0.530 50 R N -1.515 119.046 120.500 0.101 0.000 2.541 50 R HA 0.182 4.487 4.340 -0.059 0.000 0.332 50 R C -0.986 175.160 176.300 -0.257 0.000 0.951 50 R CA -0.296 55.741 56.100 -0.105 0.000 1.136 50 R CB 0.649 30.832 30.300 -0.196 0.000 1.449 50 R HN 0.059 nan 8.270 nan 0.000 0.531 51 W N 0.203 121.560 121.300 0.095 0.000 2.883 51 W HA 0.467 5.092 4.660 -0.058 0.000 0.335 51 W C -0.633 175.949 176.519 0.105 0.000 1.083 51 W CA -0.651 56.745 57.345 0.085 0.000 1.233 51 W CB 1.849 31.340 29.460 0.052 0.000 1.412 51 W HN -0.380 nan 8.180 nan 0.000 0.490 52 V N 4.553 124.681 119.914 0.356 0.000 2.604 52 V HA 0.468 4.552 4.120 -0.059 0.000 0.305 52 V C -0.929 175.336 176.094 0.285 0.000 1.043 52 V CA -1.064 61.399 62.300 0.272 0.000 0.888 52 V CB 1.629 33.574 31.823 0.203 0.000 0.995 52 V HN 0.363 nan 8.190 nan 0.000 0.429 53 L N 4.131 125.500 121.223 0.244 0.000 2.317 53 L HA 0.907 5.212 4.340 -0.059 0.000 0.281 53 L C -0.078 176.911 176.870 0.199 0.000 1.024 53 L CA 0.909 55.888 54.840 0.232 0.000 0.810 53 L CB 1.850 44.035 42.059 0.211 0.000 1.240 53 L HN 0.869 nan 8.230 nan 0.000 0.427 54 T N 2.765 117.427 114.554 0.180 0.000 2.671 54 T HA 0.794 5.108 4.350 -0.059 0.000 0.300 54 T C -1.387 173.352 174.700 0.065 0.000 1.238 54 T CA -0.055 62.116 62.100 0.118 0.000 1.020 54 T CB 1.101 70.023 68.868 0.091 0.000 1.503 54 T HN 0.900 nan 8.240 nan 0.000 0.497 55 A N 0.753 123.549 122.820 -0.039 0.000 2.331 55 A HA 0.708 4.993 4.320 -0.059 0.000 0.283 55 A C 1.562 179.003 177.584 -0.238 0.000 1.142 55 A CA 0.305 52.260 52.037 -0.137 0.000 0.812 55 A CB 0.188 19.008 19.000 -0.300 0.000 1.074 55 A HN 1.242 nan 8.150 nan 0.000 0.497 56 A N 1.481 124.121 122.820 -0.301 0.000 1.917 56 A HA -0.216 4.069 4.320 -0.059 0.000 0.219 56 A C 1.822 179.152 177.584 -0.423 0.000 1.182 56 A CA 1.969 53.696 52.037 -0.517 0.000 0.633 56 A CB -1.125 17.160 19.000 -1.192 0.000 0.819 56 A HN 1.121 nan 8.150 nan 0.000 0.448 57 H N -1.987 116.934 119.070 -0.248 0.000 2.545 57 H HA -0.072 4.449 4.556 -0.059 0.000 0.282 57 H C 1.837 177.181 175.328 0.028 0.000 1.020 57 H CA 1.285 57.350 56.048 0.028 0.000 1.243 57 H CB -0.745 29.113 29.762 0.160 0.000 1.377 57 H HN 0.428 nan 8.280 nan 0.000 0.581 58 c N 1.121 119.523 118.600 -0.330 0.000 2.448 58 c HA 0.180 4.714 4.570 -0.059 0.000 0.280 58 c C 1.485 175.545 174.090 -0.050 0.000 1.398 58 c CA -0.028 56.197 56.329 -0.173 0.000 1.774 58 c CB -0.746 41.641 42.510 -0.204 0.000 1.888 58 c HN 0.351 nan 8.230 nan 0.000 0.519 59 L N 0.024 121.213 121.223 -0.056 0.000 2.332 59 L HA 0.423 4.728 4.340 -0.059 0.000 0.269 59 L C 0.658 177.517 176.870 -0.017 0.000 1.016 59 L CA -0.242 54.581 54.840 -0.028 0.000 0.809 59 L CB 1.420 43.465 42.059 -0.025 0.000 1.280 59 L HN 0.101 nan 8.230 nan 0.000 0.447 60 T N -3.240 111.293 114.554 -0.035 0.000 2.884 60 T HA 0.254 4.569 4.350 -0.059 0.000 0.277 60 T C 0.737 175.416 174.700 -0.036 0.000 0.976 60 T CA -0.707 61.370 62.100 -0.039 0.000 0.956 60 T CB 1.228 70.072 68.868 -0.040 0.000 1.113 60 T HN 0.480 nan 8.240 nan 0.000 0.554 61 E N 0.564 120.738 120.200 -0.044 0.000 2.097 61 E HA -0.128 4.187 4.350 -0.059 0.000 0.196 61 E C 1.792 178.377 176.600 -0.026 0.000 1.000 61 E CA 1.418 57.795 56.400 -0.039 0.000 0.804 61 E CB -0.478 29.189 29.700 -0.055 0.000 0.740 61 E HN 0.594 nan 8.360 nan 0.000 0.454 62 N N 0.401 119.084 118.700 -0.028 0.000 2.521 62 N HA -0.061 4.644 4.740 -0.059 0.000 0.188 62 N C 0.299 175.796 175.510 -0.021 0.000 1.146 62 N CA 0.479 53.516 53.050 -0.022 0.000 0.893 62 N CB 0.189 38.662 38.487 -0.024 0.000 0.975 62 N HN 0.113 nan 8.380 nan 0.000 0.451 63 D N -0.365 120.021 120.400 -0.024 0.000 2.323 63 D HA 0.076 4.681 4.640 -0.059 0.000 0.209 63 D C 0.192 176.475 176.300 -0.029 0.000 0.973 63 D CA 0.570 54.551 54.000 -0.032 0.000 0.874 63 D CB 0.480 41.258 40.800 -0.037 0.000 0.930 63 D HN 0.272 nan 8.370 nan 0.000 0.521 64 L N -0.390 120.828 121.223 -0.007 0.000 2.327 64 L HA 0.549 4.854 4.340 -0.059 0.000 0.258 64 L C -0.536 176.367 176.870 0.055 0.000 1.024 64 L CA -0.977 53.875 54.840 0.019 0.000 0.825 64 L CB 2.170 44.242 42.059 0.023 0.000 1.386 64 L HN -0.338 nan 8.230 nan 0.000 0.417 65 L N 1.403 122.693 121.223 0.113 0.000 2.354 65 L HA 0.760 5.065 4.340 -0.059 0.000 0.264 65 L C -0.682 176.266 176.870 0.129 0.000 1.008 65 L CA -1.160 53.755 54.840 0.125 0.000 0.819 65 L CB 2.503 44.668 42.059 0.177 0.000 1.339 65 L HN 0.429 nan 8.230 nan 0.000 0.420 66 V N -0.470 119.498 119.914 0.089 0.000 2.513 66 V HA 0.629 4.714 4.120 -0.059 0.000 0.299 66 V C -0.502 175.624 176.094 0.054 0.000 1.035 66 V CA -0.804 61.551 62.300 0.091 0.000 0.889 66 V CB 1.543 33.425 31.823 0.098 0.000 0.988 66 V HN 0.728 nan 8.190 nan 0.000 0.440 67 R N 4.818 125.333 120.500 0.025 0.000 2.343 67 R HA 0.742 5.047 4.340 -0.059 0.000 0.320 67 R C -1.021 175.297 176.300 0.031 0.000 0.956 67 R CA -0.500 55.582 56.100 -0.031 0.000 0.836 67 R CB 1.827 32.019 30.300 -0.180 0.000 1.151 67 R HN 0.764 nan 8.270 nan 0.000 0.450 68 I N 0.814 121.417 120.570 0.056 0.000 2.474 68 I HA 0.432 4.567 4.170 -0.059 0.000 0.294 68 I C 0.948 177.120 176.117 0.092 0.000 1.005 68 I CA -0.581 60.783 61.300 0.106 0.000 1.113 68 I CB 2.039 40.114 38.000 0.125 0.000 1.289 68 I HN 0.921 nan 8.210 nan 0.000 0.436 69 G N 3.792 112.665 108.800 0.121 0.000 2.144 69 G HA2 -0.197 3.728 3.960 -0.059 0.000 0.218 69 G HA3 -0.197 3.728 3.960 -0.059 0.000 0.218 69 G C 0.095 175.041 174.900 0.075 0.000 0.988 69 G CA -0.471 44.697 45.100 0.112 0.000 0.659 69 G HN 0.584 nan 8.290 nan 0.000 0.522 70 K N -1.021 119.460 120.400 0.134 0.000 2.098 70 K HA 0.598 4.883 4.320 -0.059 0.000 0.257 70 K C 0.733 177.555 176.600 0.370 0.000 0.999 70 K CA -0.237 56.137 56.287 0.145 0.000 0.924 70 K CB 1.234 33.733 32.500 -0.003 0.000 1.028 70 K HN 0.335 nan 8.250 nan 0.000 0.466 71 H N -0.326 118.854 119.070 0.185 0.000 1.920 71 H HA 0.100 4.610 4.556 -0.077 0.000 0.186 71 H C 0.155 175.677 175.328 0.323 0.000 0.924 71 H CA 0.258 56.447 56.048 0.236 0.000 1.039 71 H CB 0.202 29.998 29.762 0.056 0.000 1.126 71 H HN 0.484 nan 8.280 nan 0.000 0.379 72 S N 0.758 116.508 115.700 0.083 0.000 2.562 72 S HA 0.044 4.479 4.470 -0.059 0.000 0.281 72 S C 1.496 176.031 174.600 -0.109 0.000 1.333 72 S CA -0.052 58.136 58.200 -0.021 0.000 1.052 72 S CB 0.839 64.022 63.200 -0.029 0.000 0.884 72 S HN 0.564 nan 8.310 nan 0.000 0.506 73 R N 1.693 122.122 120.500 -0.118 0.000 2.062 73 R HA -0.050 4.255 4.340 -0.059 0.000 0.226 73 R C 1.993 178.099 176.300 -0.322 0.000 1.125 73 R CA 1.975 57.841 56.100 -0.391 0.000 0.966 73 R CB -0.777 29.481 30.300 -0.070 0.000 0.861 73 R HN 0.859 nan 8.270 nan 0.000 0.433 74 T N -2.130 112.335 114.554 -0.149 0.000 3.014 74 T HA 0.134 4.449 4.350 -0.059 0.000 0.250 74 T C 0.985 175.633 174.700 -0.087 0.000 1.060 74 T CA -0.400 61.642 62.100 -0.096 0.000 1.040 74 T CB -0.008 68.842 68.868 -0.029 0.000 0.971 74 T HN 0.126 nan 8.240 nan 0.000 0.497 75 R N 0.273 120.720 120.500 -0.089 0.000 2.643 75 R HA 0.266 4.571 4.340 -0.059 0.000 0.270 75 R C 0.106 176.373 176.300 -0.054 0.000 1.061 75 R CA -0.603 55.463 56.100 -0.057 0.000 1.107 75 R CB 0.203 30.465 30.300 -0.062 0.000 0.999 75 R HN 0.348 nan 8.270 nan 0.000 0.460 76 Y N 2.730 122.954 120.300 -0.125 0.000 2.455 76 Y HA 0.333 4.858 4.550 -0.042 0.000 0.398 76 Y C -0.411 175.423 175.900 -0.110 0.000 1.386 76 Y CA -0.476 57.542 58.100 -0.137 0.000 1.816 76 Y CB 0.588 38.980 38.460 -0.112 0.000 1.740 76 Y HN 0.658 nan 8.280 nan 0.000 0.612 77 R N 1.310 121.337 120.500 -0.789 0.000 2.647 77 R HA 0.194 4.498 4.340 -0.059 0.000 0.260 77 R C -1.094 175.040 176.300 -0.275 0.000 1.154 77 R CA -0.160 55.630 56.100 -0.517 0.000 1.029 77 R CB 0.275 30.449 30.300 -0.210 0.000 1.262 77 R HN 0.830 nan 8.270 nan 0.000 0.437 78 N N 2.157 120.749 118.700 -0.179 0.000 2.909 78 N HA -0.199 4.506 4.740 -0.059 0.000 0.242 78 N C -0.030 175.410 175.510 -0.118 0.000 0.975 78 N CA 2.010 55.001 53.050 -0.098 0.000 0.921 78 N CB -1.067 37.377 38.487 -0.072 0.000 1.112 78 N HN 0.647 nan 8.380 nan 0.000 0.581 79 I N -0.404 120.047 120.570 -0.199 0.000 3.620 79 I HA 0.029 4.164 4.170 -0.059 0.000 0.255 79 I C 0.812 176.841 176.117 -0.146 0.000 1.124 79 I CA -0.271 60.886 61.300 -0.238 0.000 1.526 79 I CB 0.009 37.746 38.000 -0.437 0.000 1.681 79 I HN 0.103 nan 8.210 nan 0.000 0.420 80 E N 3.671 123.753 120.200 -0.197 0.000 2.404 80 E HA 0.182 4.497 4.350 -0.059 0.000 0.261 80 E C -0.798 175.776 176.600 -0.043 0.000 1.074 80 E CA -0.189 56.146 56.400 -0.109 0.000 0.917 80 E CB 0.713 30.320 29.700 -0.154 0.000 0.965 80 E HN 0.001 nan 8.360 nan 0.000 0.433 81 K N 2.612 123.023 120.400 0.018 0.000 2.324 81 K HA 0.465 4.750 4.320 -0.059 0.000 0.253 81 K C -0.611 176.018 176.600 0.048 0.000 0.932 81 K CA -0.690 55.626 56.287 0.049 0.000 0.799 81 K CB 1.775 34.316 32.500 0.067 0.000 1.154 81 K HN 0.564 nan 8.250 nan 0.000 0.425 82 I N 1.491 122.093 120.570 0.054 0.000 2.378 82 I HA 0.261 4.396 4.170 -0.059 0.000 0.291 82 I C -0.143 175.993 176.117 0.033 0.000 0.992 82 I CA -0.485 60.835 61.300 0.034 0.000 1.154 82 I CB 1.860 39.875 38.000 0.024 0.000 1.315 82 I HN 0.329 nan 8.210 nan 0.000 0.448 83 S N 6.668 122.388 115.700 0.034 0.000 2.513 83 S HA 0.651 5.085 4.470 -0.059 0.000 0.299 83 S C -0.381 174.232 174.600 0.023 0.000 1.087 83 S CA -0.788 57.428 58.200 0.027 0.000 1.012 83 S CB 2.052 65.271 63.200 0.031 0.000 1.044 83 S HN 0.450 nan 8.310 nan 0.000 0.485 84 M N 2.224 121.828 119.600 0.007 0.000 2.444 84 M HA 0.454 4.899 4.480 -0.059 0.000 0.319 84 M C -1.183 175.108 176.300 -0.014 0.000 1.183 84 M CA -0.815 54.486 55.300 0.001 0.000 1.032 84 M CB 0.629 33.226 32.600 -0.005 0.000 1.569 84 M HN 0.343 nan 8.290 nan 0.000 0.468 85 L N 1.343 122.556 121.223 -0.016 0.000 2.292 85 L HA 0.175 4.480 4.340 -0.059 0.000 0.284 85 L C 1.152 177.990 176.870 -0.054 0.000 1.065 85 L CA 0.454 55.275 54.840 -0.033 0.000 0.806 85 L CB 0.762 42.809 42.059 -0.020 0.000 1.175 85 L HN 0.774 nan 8.230 nan 0.000 0.431 86 E N 2.036 122.188 120.200 -0.080 0.000 2.075 86 E HA 0.013 4.328 4.350 -0.059 0.000 0.190 86 E C -0.001 176.538 176.600 -0.102 0.000 0.969 86 E CA 0.540 56.889 56.400 -0.084 0.000 0.815 86 E CB 0.541 30.184 29.700 -0.096 0.000 0.776 86 E HN 0.384 nan 8.360 nan 0.000 0.457 87 K N 0.197 120.524 120.400 -0.122 0.000 2.557 87 K HA 0.390 4.675 4.320 -0.059 0.000 0.261 87 K C -1.785 174.691 176.600 -0.206 0.000 0.932 87 K CA -0.372 55.778 56.287 -0.228 0.000 0.829 87 K CB 1.443 33.736 32.500 -0.345 0.000 1.358 87 K HN 0.048 nan 8.250 nan 0.000 0.430 88 I N 4.445 124.843 120.570 -0.287 0.000 2.359 88 I HA 0.364 4.498 4.170 -0.059 0.000 0.294 88 I C -0.812 175.113 176.117 -0.321 0.000 0.987 88 I CA -0.891 60.325 61.300 -0.140 0.000 1.225 88 I CB 0.885 38.848 38.000 -0.062 0.000 1.366 88 I HN 0.517 nan 8.210 nan 0.000 0.466 89 Y N 6.352 126.732 120.300 0.134 0.000 2.338 89 Y HA 0.525 5.040 4.550 -0.060 0.000 0.328 89 Y C -0.072 176.048 175.900 0.367 0.000 0.965 89 Y CA -0.649 57.577 58.100 0.210 0.000 1.208 89 Y CB 1.113 39.679 38.460 0.176 0.000 1.132 89 Y HN 0.307 nan 8.280 nan 0.000 0.469 90 I N 3.257 124.054 120.570 0.379 0.000 2.392 90 I HA 0.173 4.308 4.170 -0.059 0.000 0.295 90 I C 0.425 176.640 176.117 0.162 0.000 0.985 90 I CA -0.962 60.482 61.300 0.240 0.000 1.221 90 I CB 0.833 38.912 38.000 0.132 0.000 1.366 90 I HN 0.594 nan 8.210 nan 0.000 0.467 91 H N 8.461 127.286 119.070 -0.408 0.000 3.192 91 H HA -0.012 4.509 4.556 -0.059 0.000 0.295 91 H C -1.511 173.709 175.328 -0.181 0.000 0.943 91 H CA -0.599 54.974 56.048 -0.791 0.000 1.416 91 H CB 1.079 30.316 29.762 -0.876 0.000 1.434 91 H HN 0.375 nan 8.280 nan 0.000 0.565 92 P HA -0.075 nan 4.420 nan 0.000 0.230 92 P C 0.504 177.901 177.300 0.163 0.000 1.158 92 P CA 1.073 64.252 63.100 0.132 0.000 0.769 92 P CB 0.287 32.058 31.700 0.118 0.000 0.807 93 R N -1.681 118.948 120.500 0.215 0.000 2.509 93 R HA 0.124 4.429 4.340 -0.059 0.000 0.300 93 R C 0.185 176.517 176.300 0.055 0.000 0.985 93 R CA -0.699 55.467 56.100 0.110 0.000 1.092 93 R CB -0.275 30.078 30.300 0.089 0.000 1.237 93 R HN 0.103 nan 8.270 nan 0.000 0.546 94 Y N 2.507 122.804 120.300 -0.005 0.000 2.802 94 Y HA -0.068 4.447 4.550 -0.058 0.000 0.333 94 Y C 0.020 175.915 175.900 -0.007 0.000 1.244 94 Y CA -0.482 57.611 58.100 -0.012 0.000 1.558 94 Y CB 0.019 38.528 38.460 0.081 0.000 1.233 94 Y HN -0.099 nan 8.280 nan 0.000 0.547 95 N N 8.671 127.207 118.700 -0.274 0.000 2.918 95 N HA 0.030 4.735 4.740 -0.059 0.000 0.247 95 N C -0.316 174.845 175.510 -0.582 0.000 1.117 95 N CA -0.595 52.178 53.050 -0.462 0.000 1.005 95 N CB -0.265 38.052 38.487 -0.284 0.000 1.297 95 N HN 0.790 nan 8.380 nan 0.000 0.513 96 W N 3.378 124.172 121.300 -0.843 0.000 2.423 96 W HA 0.163 4.788 4.660 -0.058 0.000 0.447 96 W C 0.867 177.190 176.519 -0.327 0.000 0.711 96 W CA -0.608 56.349 57.345 -0.646 0.000 2.283 96 W CB -0.857 28.217 29.460 -0.644 0.000 0.914 96 W HN 0.525 nan 8.180 nan 0.000 0.641 97 E N 3.185 123.196 120.200 -0.315 0.000 2.627 97 E HA -0.396 3.919 4.350 -0.059 0.000 0.249 97 E C 1.087 177.521 176.600 -0.276 0.000 1.012 97 E CA 3.384 59.630 56.400 -0.257 0.000 1.272 97 E CB -0.401 29.154 29.700 -0.242 0.000 1.200 97 E HN 0.471 nan 8.360 nan 0.000 0.495 98 N N -0.979 117.547 118.700 -0.289 0.000 2.167 98 N HA 0.105 4.810 4.740 -0.059 0.000 0.234 98 N C 0.133 175.438 175.510 -0.343 0.000 1.312 98 N CA 0.478 53.296 53.050 -0.386 0.000 0.861 98 N CB 0.139 38.425 38.487 -0.336 0.000 1.217 98 N HN 0.429 nan 8.380 nan 0.000 0.504 99 L N -0.556 120.554 121.223 -0.188 0.000 4.089 99 L HA -0.226 4.078 4.340 -0.059 0.000 0.408 99 L C -0.545 176.396 176.870 0.119 0.000 1.184 99 L CA 0.575 55.440 54.840 0.040 0.000 0.947 99 L CB -1.883 40.224 42.059 0.080 0.000 2.066 99 L HN 0.203 nan 8.230 nan 0.000 0.851 100 D N 1.544 121.948 120.400 0.007 0.000 2.472 100 D HA 0.156 4.761 4.640 -0.059 0.000 0.237 100 D C 0.929 177.260 176.300 0.052 0.000 1.141 100 D CA 0.533 54.547 54.000 0.024 0.000 0.875 100 D CB 0.417 41.188 40.800 -0.048 0.000 1.192 100 D HN 0.199 nan 8.370 nan 0.000 0.450 101 R N 1.571 122.067 120.500 -0.006 0.000 3.261 101 R HA -0.207 4.098 4.340 -0.059 0.000 0.257 101 R C -0.792 175.501 176.300 -0.011 0.000 1.014 101 R CA 0.421 56.431 56.100 -0.150 0.000 0.681 101 R CB -1.627 28.402 30.300 -0.452 0.000 1.155 101 R HN 0.434 nan 8.270 nan 0.000 0.424 102 D N 1.410 121.870 120.400 0.101 0.000 2.551 102 D HA 0.338 4.943 4.640 -0.059 0.000 0.223 102 D C -0.221 176.078 176.300 -0.002 0.000 1.144 102 D CA 0.165 54.224 54.000 0.099 0.000 1.025 102 D CB 0.112 41.072 40.800 0.267 0.000 1.085 102 D HN 0.385 nan 8.370 nan 0.000 0.506 103 I N 1.057 121.559 120.570 -0.112 0.000 2.775 103 I HA 0.646 4.780 4.170 -0.059 0.000 0.295 103 I C -1.828 174.271 176.117 -0.030 0.000 1.287 103 I CA -0.568 60.721 61.300 -0.018 0.000 1.029 103 I CB 1.707 39.742 38.000 0.060 0.000 1.282 103 I HN 0.262 nan 8.210 nan 0.000 0.426 104 A N 7.137 130.055 122.820 0.164 0.000 2.574 104 A HA 0.795 5.080 4.320 -0.059 0.000 0.297 104 A C -2.118 175.712 177.584 0.410 0.000 1.062 104 A CA -0.480 51.744 52.037 0.312 0.000 0.686 104 A CB 1.645 20.722 19.000 0.129 0.000 1.285 104 A HN 0.607 nan 8.150 nan 0.000 0.403 105 L N 1.374 122.911 121.223 0.524 0.000 2.334 105 L HA 0.725 5.030 4.340 -0.059 0.000 0.273 105 L C -0.373 176.791 176.870 0.491 0.000 1.013 105 L CA -0.345 54.773 54.840 0.462 0.000 0.816 105 L CB 1.994 44.260 42.059 0.345 0.000 1.278 105 L HN 0.763 nan 8.230 nan 0.000 0.431 106 M N 3.341 123.197 119.600 0.427 0.000 2.197 106 M HA 0.380 4.825 4.480 -0.059 0.000 0.301 106 M C -0.803 175.555 176.300 0.096 0.000 0.987 106 M CA -0.439 55.017 55.300 0.259 0.000 0.921 106 M CB 2.237 34.929 32.600 0.154 0.000 1.569 106 M HN 0.353 nan 8.290 nan 0.000 0.431 107 K N 4.315 124.623 120.400 -0.154 0.000 2.211 107 K HA 0.604 4.888 4.320 -0.059 0.000 0.275 107 K C -1.165 175.234 176.600 -0.335 0.000 1.024 107 K CA -0.460 55.424 56.287 -0.673 0.000 0.887 107 K CB 0.949 32.831 32.500 -1.031 0.000 1.084 107 K HN 0.717 nan 8.250 nan 0.000 0.463 108 L N 4.407 125.445 121.223 -0.308 0.000 2.418 108 L HA 0.195 4.500 4.340 -0.059 0.000 0.265 108 L C 1.502 178.284 176.870 -0.146 0.000 1.143 108 L CA -0.458 54.290 54.840 -0.153 0.000 0.809 108 L CB 0.725 42.731 42.059 -0.089 0.000 1.124 108 L HN 0.669 nan 8.230 nan 0.000 0.456 109 K N 0.923 121.270 120.400 -0.087 0.000 2.148 109 K HA -0.016 4.269 4.320 -0.059 0.000 0.204 109 K C -0.082 176.481 176.600 -0.062 0.000 1.050 109 K CA 1.259 57.505 56.287 -0.069 0.000 0.942 109 K CB 0.074 32.548 32.500 -0.044 0.000 0.724 109 K HN 0.506 nan 8.250 nan 0.000 0.446 110 K N 0.385 120.751 120.400 -0.057 0.000 2.502 110 K HA 0.286 4.571 4.320 -0.059 0.000 0.257 110 K C -2.802 173.769 176.600 -0.049 0.000 0.938 110 K CA -2.053 54.206 56.287 -0.047 0.000 0.819 110 K CB 2.182 34.664 32.500 -0.030 0.000 1.333 110 K HN -0.185 nan 8.250 nan 0.000 0.434 111 P HA -0.007 nan 4.420 nan 0.000 0.269 111 P C -0.616 176.658 177.300 -0.045 0.000 1.209 111 P CA -0.411 62.655 63.100 -0.057 0.000 0.776 111 P CB 0.821 32.472 31.700 -0.082 0.000 0.876 112 V N 2.113 122.016 119.914 -0.019 0.000 2.481 112 V HA 0.516 4.601 4.120 -0.059 0.000 0.286 112 V C 0.073 176.139 176.094 -0.047 0.000 1.042 112 V CA -0.792 61.524 62.300 0.027 0.000 0.928 112 V CB 0.949 32.847 31.823 0.124 0.000 0.986 112 V HN 0.758 nan 8.190 nan 0.000 0.462 113 A N 7.077 129.890 122.820 -0.012 0.000 2.451 113 A HA 0.515 4.799 4.320 -0.059 0.000 0.266 113 A C -0.288 177.384 177.584 0.146 0.000 1.119 113 A CA -0.148 51.873 52.037 -0.026 0.000 0.786 113 A CB -0.386 18.624 19.000 0.016 0.000 1.061 113 A HN 0.657 nan 8.150 nan 0.000 0.503 114 F N 1.786 121.764 119.950 0.047 0.000 2.406 114 F HA 0.532 5.022 4.527 -0.061 0.000 0.327 114 F C 1.264 177.104 175.800 0.066 0.000 1.153 114 F CA -0.070 57.969 58.000 0.065 0.000 1.218 114 F CB 0.962 40.003 39.000 0.069 0.000 1.215 114 F HN 0.763 nan 8.300 nan 0.000 0.570 115 S N -0.386 115.481 115.700 0.278 0.000 2.703 115 S HA 0.321 4.756 4.470 -0.059 0.000 0.273 115 S C -0.006 174.566 174.600 -0.046 0.000 1.178 115 S CA -0.759 57.508 58.200 0.112 0.000 0.838 115 S CB 1.195 64.485 63.200 0.150 0.000 1.178 115 S HN 0.337 nan 8.310 nan 0.000 0.494 116 D N 0.030 120.251 120.400 -0.298 0.000 2.218 116 D HA 0.035 4.640 4.640 -0.059 0.000 0.204 116 D C 0.849 176.746 176.300 -0.670 0.000 0.976 116 D CA 1.629 55.280 54.000 -0.582 0.000 0.853 116 D CB -0.285 39.971 40.800 -0.906 0.000 0.939 116 D HN 0.618 nan 8.370 nan 0.000 0.481 117 Y N -0.670 119.607 120.300 -0.037 0.000 2.449 117 Y HA 0.358 4.892 4.550 -0.027 0.000 0.254 117 Y C 0.703 176.577 175.900 -0.043 0.000 1.140 117 Y CA -0.165 57.897 58.100 -0.062 0.000 1.272 117 Y CB 0.674 39.108 38.460 -0.042 0.000 1.114 117 Y HN -0.185 nan 8.280 nan 0.000 0.525 118 I N 0.474 121.107 120.570 0.106 0.000 2.468 118 I HA 0.347 4.482 4.170 -0.059 0.000 0.284 118 I C -1.287 174.865 176.117 0.058 0.000 1.038 118 I CA -0.512 60.859 61.300 0.120 0.000 1.083 118 I CB 1.566 39.691 38.000 0.208 0.000 1.223 118 I HN 0.048 nan 8.210 nan 0.000 0.443 119 H N 7.155 126.117 119.070 -0.180 0.000 3.112 119 H HA 0.416 4.936 4.556 -0.060 0.000 0.347 119 H C -2.960 172.263 175.328 -0.174 0.000 1.188 119 H CA -1.009 54.803 56.048 -0.393 0.000 1.240 119 H CB 3.108 32.741 29.762 -0.214 0.000 1.920 119 H HN 0.203 nan 8.280 nan 0.000 0.535 120 P HA 0.116 nan 4.420 nan 0.000 0.278 120 P C -0.523 176.827 177.300 0.084 0.000 1.238 120 P CA -0.330 62.677 63.100 -0.156 0.000 0.794 120 P CB 1.657 33.200 31.700 -0.262 0.000 0.955 121 V N 3.101 122.995 119.914 -0.033 0.000 3.036 121 V HA 0.202 4.287 4.120 -0.059 0.000 0.308 121 V C -0.103 175.809 176.094 -0.304 0.000 1.070 121 V CA -0.304 61.680 62.300 -0.527 0.000 1.056 121 V CB 0.976 32.180 31.823 -1.031 0.000 1.084 121 V HN 0.679 nan 8.190 nan 0.000 0.471 122 C N 5.318 124.387 119.300 -0.385 0.000 2.466 122 C HA 0.517 4.942 4.460 -0.059 0.000 0.379 122 C C 0.152 175.109 174.990 -0.054 0.000 1.251 122 C CA -0.865 57.986 59.018 -0.279 0.000 2.263 122 C CB -0.018 27.322 27.740 -0.666 0.000 2.511 122 C HN 0.720 nan 8.230 nan 0.000 0.573 123 L N 4.514 125.798 121.223 0.101 0.000 2.325 123 L HA 0.444 4.749 4.340 -0.059 0.000 0.279 123 L C -1.935 175.149 176.870 0.356 0.000 1.054 123 L CA -1.427 53.540 54.840 0.213 0.000 0.804 123 L CB 1.082 43.231 42.059 0.151 0.000 1.200 123 L HN 0.441 nan 8.230 nan 0.000 0.436 124 P HA 0.137 nan 4.420 nan 0.000 0.274 124 P C -1.500 175.886 177.300 0.143 0.000 1.231 124 P CA -0.425 62.740 63.100 0.109 0.000 0.790 124 P CB 0.937 32.645 31.700 0.012 0.000 0.951 125 D N 0.246 120.606 120.400 -0.066 0.000 2.487 125 D HA 0.223 4.827 4.640 -0.059 0.000 0.262 125 D C 1.346 177.285 176.300 -0.603 0.000 1.130 125 D CA -0.838 53.112 54.000 -0.084 0.000 1.038 125 D CB 0.653 41.438 40.800 -0.026 0.000 1.142 125 D HN 0.233 nan 8.370 nan 0.000 0.575 126 R N -0.593 119.505 120.500 -0.671 0.000 2.091 126 R HA -0.197 4.108 4.340 -0.059 0.000 0.238 126 R C 1.335 177.278 176.300 -0.596 0.000 1.136 126 R CA 1.673 57.164 56.100 -1.016 0.000 0.959 126 R CB -0.057 30.046 30.300 -0.330 0.000 0.856 126 R HN 0.494 nan 8.270 nan 0.000 0.437 127 E N -0.162 119.819 120.200 -0.364 0.000 2.107 127 E HA -0.071 4.243 4.350 -0.059 0.000 0.191 127 E C 0.700 177.121 176.600 -0.298 0.000 0.982 127 E CA 1.175 57.417 56.400 -0.264 0.000 0.809 127 E CB -0.139 29.454 29.700 -0.178 0.000 0.756 127 E HN 0.186 nan 8.360 nan 0.000 0.459 128 T N 0.240 114.571 114.554 -0.372 0.000 2.799 128 T HA 0.205 4.520 4.350 -0.059 0.000 0.296 128 T C 0.766 175.242 174.700 -0.373 0.000 0.947 128 T CA 0.299 62.148 62.100 -0.418 0.000 1.141 128 T CB -0.021 68.429 68.868 -0.697 0.000 0.891 128 T HN 0.298 nan 8.240 nan 0.000 0.533 129 L N 2.267 123.379 121.223 -0.184 0.000 2.143 129 L HA -0.117 4.188 4.340 -0.059 0.000 0.481 129 L C 0.590 177.309 176.870 -0.251 0.000 0.721 129 L CA 0.146 54.925 54.840 -0.103 0.000 3.051 129 L CB -1.310 40.702 42.059 -0.078 0.000 0.790 129 L HN 0.501 nan 8.230 nan 0.000 0.723 130 L N 2.972 124.002 121.223 -0.322 0.000 2.391 130 L HA 0.251 4.555 4.340 -0.059 0.000 0.249 130 L C 0.410 177.036 176.870 -0.405 0.000 1.308 130 L CA 1.262 55.863 54.840 -0.398 0.000 1.209 130 L CB -0.078 41.724 42.059 -0.430 0.000 1.401 130 L HN 0.105 nan 8.230 nan 0.000 0.416 131 Q N 1.602 121.093 119.800 -0.515 0.000 2.365 131 Q HA 0.645 4.949 4.340 -0.059 0.000 0.269 131 Q C -0.160 175.639 176.000 -0.334 0.000 1.061 131 Q CA -0.962 54.519 55.803 -0.536 0.000 0.816 131 Q CB 2.040 30.186 28.738 -0.988 0.000 1.325 131 Q HN 0.493 nan 8.270 nan 0.000 0.446 132 A N 0.871 123.568 122.820 -0.205 0.000 2.567 132 A HA 0.388 4.673 4.320 -0.059 0.000 0.240 132 A C 1.213 178.793 177.584 -0.007 0.000 1.053 132 A CA 1.283 53.259 52.037 -0.101 0.000 0.755 132 A CB -0.604 18.345 19.000 -0.084 0.000 0.978 132 A HN 1.057 nan 8.150 nan 0.000 0.507 133 G N 0.947 109.769 108.800 0.038 0.000 2.317 133 G HA2 -0.235 3.689 3.960 -0.059 0.000 0.227 133 G HA3 -0.235 3.689 3.960 -0.059 0.000 0.227 133 G C 0.161 175.175 174.900 0.191 0.000 1.042 133 G CA 0.284 45.450 45.100 0.111 0.000 0.623 133 G HN 0.815 nan 8.290 nan 0.000 0.509 134 Y N 2.386 122.651 120.300 -0.058 0.000 2.511 134 Y HA 0.494 5.009 4.550 -0.059 0.000 0.332 134 Y C 1.234 177.109 175.900 -0.041 0.000 1.177 134 Y CA -0.148 57.917 58.100 -0.057 0.000 1.422 134 Y CB 0.543 38.956 38.460 -0.079 0.000 1.271 134 Y HN 0.180 nan 8.280 nan 0.000 0.550 135 K N 1.873 122.301 120.400 0.047 0.000 2.130 135 K HA 0.615 4.900 4.320 -0.059 0.000 0.268 135 K C 0.395 176.965 176.600 -0.051 0.000 0.983 135 K CA -0.494 55.797 56.287 0.005 0.000 0.893 135 K CB 1.311 33.797 32.500 -0.023 0.000 1.066 135 K HN 0.850 nan 8.250 nan 0.000 0.450 136 G N 1.095 109.780 108.800 -0.192 0.000 2.932 136 G HA2 0.536 4.460 3.960 -0.059 0.000 0.283 136 G HA3 0.536 4.460 3.960 -0.059 0.000 0.283 136 G C -1.294 173.221 174.900 -0.642 0.000 1.336 136 G CA -0.608 44.068 45.100 -0.705 0.000 1.056 136 G HN 0.515 nan 8.290 nan 0.000 0.522 137 R N -0.702 119.404 120.500 -0.656 0.000 2.575 137 R HA 0.596 4.900 4.340 -0.059 0.000 0.293 137 R C -1.665 174.497 176.300 -0.230 0.000 0.983 137 R CA -0.415 55.525 56.100 -0.268 0.000 0.887 137 R CB 2.112 32.394 30.300 -0.030 0.000 1.184 137 R HN 0.339 nan 8.270 nan 0.000 0.445 138 V N 3.040 122.911 119.914 -0.072 0.000 2.628 138 V HA 0.570 4.655 4.120 -0.059 0.000 0.306 138 V C -0.284 175.823 176.094 0.022 0.000 1.045 138 V CA -0.636 61.701 62.300 0.061 0.000 0.905 138 V CB 2.013 33.968 31.823 0.219 0.000 0.997 138 V HN 0.990 nan 8.190 nan 0.000 0.436 139 T N 0.352 114.911 114.554 0.009 0.000 2.900 139 T HA 0.951 5.266 4.350 -0.059 0.000 0.295 139 T C -0.222 174.394 174.700 -0.141 0.000 1.044 139 T CA -0.367 61.670 62.100 -0.104 0.000 0.995 139 T CB 2.113 70.881 68.868 -0.166 0.000 1.072 139 T HN 1.418 nan 8.240 nan 0.000 0.473 140 G N -0.133 108.492 108.800 -0.292 0.000 2.368 140 G HA2 0.419 4.344 3.960 -0.059 0.000 0.293 140 G HA3 0.419 4.344 3.960 -0.059 0.000 0.293 140 G C -1.207 173.477 174.900 -0.360 0.000 1.467 140 G CA -0.859 44.069 45.100 -0.286 0.000 0.804 140 G HN 0.668 nan 8.290 nan 0.000 0.535 141 W N 1.132 122.459 121.300 0.044 0.000 3.102 141 W HA 0.367 4.995 4.660 -0.053 0.000 0.401 141 W C 1.117 177.660 176.519 0.040 0.000 1.070 141 W CA -0.162 57.199 57.345 0.028 0.000 1.921 141 W CB 0.760 30.235 29.460 0.026 0.000 1.118 141 W HN 0.803 nan 8.180 nan 0.000 0.647 142 G N 1.493 110.412 108.800 0.199 0.000 2.683 142 G HA2 -0.018 3.907 3.960 -0.059 0.000 0.260 142 G HA3 -0.018 3.907 3.960 -0.059 0.000 0.260 142 G C 0.317 175.287 174.900 0.115 0.000 1.238 142 G CA -0.465 44.726 45.100 0.152 0.000 0.934 142 G HN -0.083 nan 8.290 nan 0.000 0.534 143 N N -0.674 118.084 118.700 0.096 0.000 2.353 143 N HA -0.019 4.686 4.740 -0.059 0.000 0.248 143 N C 1.395 176.943 175.510 0.064 0.000 1.240 143 N CA -0.072 53.023 53.050 0.075 0.000 0.862 143 N CB 0.998 39.524 38.487 0.065 0.000 1.086 143 N HN 0.342 nan 8.380 nan 0.000 0.453 144 L N 0.445 121.700 121.223 0.054 0.000 2.418 144 L HA 0.072 4.377 4.340 -0.059 0.000 0.218 144 L C 0.539 177.433 176.870 0.040 0.000 1.125 144 L CA 0.970 55.837 54.840 0.045 0.000 0.835 144 L CB -0.078 42.004 42.059 0.039 0.000 0.953 144 L HN 0.338 nan 8.230 nan 0.000 0.454 145 K N -0.797 119.628 120.400 0.041 0.000 2.532 145 K HA 0.137 4.422 4.320 -0.059 0.000 0.265 145 K C 0.156 176.779 176.600 0.038 0.000 0.948 145 K CA -0.506 55.803 56.287 0.036 0.000 0.842 145 K CB 2.588 35.106 32.500 0.030 0.000 1.392 145 K HN -0.227 nan 8.250 nan 0.000 0.436 146 E N 0.879 121.100 120.200 0.035 0.000 2.058 146 E HA -0.137 4.178 4.350 -0.059 0.000 0.194 146 E C 0.244 176.864 176.600 0.033 0.000 0.997 146 E CA 1.830 58.251 56.400 0.035 0.000 0.801 146 E CB 0.362 30.081 29.700 0.032 0.000 0.746 146 E HN 0.688 nan 8.360 nan 0.000 0.450 151 Q N 1.412 121.242 119.800 0.050 0.000 2.342 151 Q HA 0.507 4.811 4.340 -0.059 0.000 0.267 151 Q C -2.439 173.601 176.000 0.066 0.000 1.038 151 Q CA -1.524 54.319 55.803 0.067 0.000 0.832 151 Q CB 2.718 31.498 28.738 0.071 0.000 1.323 151 Q HN 0.369 nan 8.270 nan 0.000 0.448 152 P HA 0.119 nan 4.420 nan 0.000 0.276 152 P C 0.116 177.463 177.300 0.079 0.000 1.244 152 P CA -0.126 63.017 63.100 0.073 0.000 0.801 152 P CB 0.940 32.685 31.700 0.075 0.000 1.006 153 S N 0.293 116.020 115.700 0.045 0.000 2.425 153 S HA 0.103 4.538 4.470 -0.059 0.000 0.225 153 S C 1.144 175.756 174.600 0.021 0.000 1.024 153 S CA 0.483 58.701 58.200 0.030 0.000 0.951 153 S CB -0.707 62.500 63.200 0.012 0.000 0.796 153 S HN 0.547 nan 8.310 nan 0.000 0.498 154 V N -1.647 118.259 119.914 -0.014 0.000 3.141 154 V HA 0.702 4.787 4.120 -0.059 0.000 0.312 154 V C -0.317 175.715 176.094 -0.103 0.000 1.157 154 V CA -1.722 60.490 62.300 -0.146 0.000 1.041 154 V CB 1.181 32.674 31.823 -0.550 0.000 1.071 154 V HN 0.190 nan 8.190 nan 0.000 0.441 155 L N 2.677 123.769 121.223 -0.218 0.000 2.615 155 L HA 0.198 4.503 4.340 -0.059 0.000 0.284 155 L C 0.241 176.915 176.870 -0.328 0.000 1.237 155 L CA 1.302 55.805 54.840 -0.561 0.000 0.905 155 L CB -0.148 41.588 42.059 -0.538 0.000 1.149 155 L HN 0.837 nan 8.230 nan 0.000 0.499 156 Q N 3.907 123.516 119.800 -0.318 0.000 2.266 156 Q HA 0.579 4.883 4.340 -0.059 0.000 0.261 156 Q C -1.039 174.872 176.000 -0.148 0.000 0.985 156 Q CA -0.556 55.152 55.803 -0.159 0.000 0.873 156 Q CB 2.351 31.035 28.738 -0.091 0.000 1.306 156 Q HN 0.565 nan 8.270 nan 0.000 0.447 157 V N 1.461 121.326 119.914 -0.082 0.000 2.789 157 V HA 0.754 4.839 4.120 -0.059 0.000 0.311 157 V C -1.454 174.633 176.094 -0.012 0.000 1.073 157 V CA -0.666 61.598 62.300 -0.061 0.000 0.921 157 V CB 2.265 34.046 31.823 -0.070 0.000 1.009 157 V HN 0.534 nan 8.190 nan 0.000 0.426 158 V N 6.040 125.959 119.914 0.009 0.000 2.851 158 V HA 0.645 4.730 4.120 -0.059 0.000 0.307 158 V C -1.221 174.897 176.094 0.040 0.000 1.129 158 V CA -0.705 61.624 62.300 0.047 0.000 0.932 158 V CB 2.677 34.548 31.823 0.080 0.000 1.024 158 V HN 0.993 nan 8.190 nan 0.000 0.426 159 N N 5.970 124.708 118.700 0.063 0.000 2.421 159 N HA 0.738 5.442 4.740 -0.059 0.000 0.285 159 N C -1.201 174.342 175.510 0.055 0.000 1.027 159 N CA -0.199 52.870 53.050 0.032 0.000 0.918 159 N CB 1.924 40.440 38.487 0.050 0.000 1.152 159 N HN 0.570 nan 8.380 nan 0.000 0.485 160 L N 2.251 123.458 121.223 -0.027 0.000 2.422 160 L HA 0.544 4.849 4.340 -0.059 0.000 0.264 160 L C -2.461 174.355 176.870 -0.091 0.000 0.984 160 L CA -1.933 52.834 54.840 -0.120 0.000 0.819 160 L CB 3.106 45.181 42.059 0.026 0.000 1.330 160 L HN 0.260 nan 8.230 nan 0.000 0.410 161 P HA 0.242 nan 4.420 nan 0.000 0.279 161 P C -0.390 176.893 177.300 -0.028 0.000 1.239 161 P CA -0.215 62.816 63.100 -0.115 0.000 0.789 161 P CB 1.097 32.677 31.700 -0.201 0.000 0.933 162 I N 2.309 122.897 120.570 0.030 0.000 2.710 162 I HA 0.028 4.163 4.170 -0.059 0.000 0.286 162 I C 0.694 176.756 176.117 -0.092 0.000 1.181 162 I CA 0.157 61.438 61.300 -0.033 0.000 1.430 162 I CB 0.442 38.378 38.000 -0.106 0.000 1.367 162 I HN 0.072 nan 8.210 nan 0.000 0.577 163 V N 5.556 125.380 119.914 -0.151 0.000 2.630 163 V HA 0.195 4.280 4.120 -0.059 0.000 0.305 163 V C -0.130 175.849 176.094 -0.191 0.000 1.046 163 V CA -0.901 61.262 62.300 -0.229 0.000 0.934 163 V CB 1.825 33.354 31.823 -0.489 0.000 1.003 163 V HN 0.643 nan 8.190 nan 0.000 0.451 164 E N 2.514 122.617 120.200 -0.161 0.000 2.465 164 E HA 0.058 4.372 4.350 -0.059 0.000 0.260 164 E C 1.087 177.625 176.600 -0.103 0.000 0.980 164 E CA 0.191 56.526 56.400 -0.109 0.000 0.927 164 E CB 0.312 29.965 29.700 -0.078 0.000 0.934 164 E HN 0.386 nan 8.360 nan 0.000 0.459 165 R N 3.818 124.285 120.500 -0.054 0.000 2.091 165 R HA -0.136 4.169 4.340 -0.059 0.000 0.238 165 R C -0.789 175.512 176.300 0.002 0.000 1.136 165 R CA 1.457 57.550 56.100 -0.012 0.000 0.959 165 R CB -1.235 29.078 30.300 0.022 0.000 0.856 165 R HN 0.480 nan 8.270 nan 0.000 0.437 166 P HA -0.081 nan 4.420 nan 0.000 0.218 166 P C 1.440 178.747 177.300 0.012 0.000 1.149 166 P CA 0.914 64.022 63.100 0.014 0.000 0.817 166 P CB 0.042 31.747 31.700 0.009 0.000 0.785 167 V N -0.566 119.329 119.914 -0.031 0.000 2.358 167 V HA -0.267 3.818 4.120 -0.059 0.000 0.246 167 V C 2.527 178.583 176.094 -0.064 0.000 1.047 167 V CA 1.918 64.187 62.300 -0.052 0.000 1.035 167 V CB -1.449 30.295 31.823 -0.131 0.000 0.658 167 V HN 0.201 nan 8.190 nan 0.000 0.452 168 c N -0.218 118.307 118.600 -0.126 0.000 2.413 168 c HA -0.217 4.317 4.570 -0.059 0.000 0.277 168 c C 2.775 176.998 174.090 0.223 0.000 1.228 168 c CA 1.548 57.862 56.329 -0.026 0.000 1.731 168 c CB -0.987 41.484 42.510 -0.065 0.000 2.042 168 c HN 0.588 nan 8.230 nan 0.000 0.468 169 K N 0.600 121.102 120.400 0.170 0.000 2.074 169 K HA -0.199 4.086 4.320 -0.059 0.000 0.209 169 K C 1.159 177.849 176.600 0.150 0.000 1.048 169 K CA 1.957 58.345 56.287 0.169 0.000 0.926 169 K CB -0.220 32.346 32.500 0.110 0.000 0.713 169 K HN 0.416 nan 8.250 nan 0.000 0.444 170 D N -0.450 120.025 120.400 0.125 0.000 2.349 170 D HA -0.049 4.556 4.640 -0.059 0.000 0.224 170 D C 1.489 177.881 176.300 0.154 0.000 1.029 170 D CA 0.724 54.794 54.000 0.116 0.000 0.879 170 D CB 0.340 41.193 40.800 0.089 0.000 0.906 170 D HN 0.294 nan 8.370 nan 0.000 0.528 171 S N -1.527 114.306 115.700 0.222 0.000 2.558 171 S HA 0.062 4.497 4.470 -0.059 0.000 0.217 171 S C 0.906 175.651 174.600 0.242 0.000 0.975 171 S CA -0.100 58.263 58.200 0.271 0.000 0.912 171 S CB 0.496 63.968 63.200 0.454 0.000 0.776 171 S HN 0.065 nan 8.310 nan 0.000 0.526 172 T N 0.071 114.756 114.554 0.219 0.000 2.868 172 T HA 0.482 4.796 4.350 -0.059 0.000 0.306 172 T C -0.045 174.716 174.700 0.101 0.000 1.224 172 T CA -0.828 61.379 62.100 0.179 0.000 1.012 172 T CB 1.591 70.607 68.868 0.245 0.000 1.221 172 T HN 0.152 nan 8.240 nan 0.000 0.499 173 R N 1.506 122.036 120.500 0.050 0.000 2.276 173 R HA 0.298 4.603 4.340 -0.059 0.000 0.196 173 R C 0.798 177.075 176.300 -0.038 0.000 0.961 173 R CA 0.069 56.173 56.100 0.007 0.000 1.024 173 R CB 0.055 30.350 30.300 -0.009 0.000 0.940 173 R HN 0.493 nan 8.270 nan 0.000 0.480 174 I N 2.262 122.788 120.570 -0.074 0.000 2.692 174 I HA -0.018 4.117 4.170 -0.059 0.000 0.284 174 I C 0.801 176.848 176.117 -0.115 0.000 1.159 174 I CA 0.014 61.200 61.300 -0.191 0.000 1.423 174 I CB 0.348 38.072 38.000 -0.460 0.000 1.380 174 I HN 0.074 nan 8.210 nan 0.000 0.580 175 R N 5.974 126.395 120.500 -0.133 0.000 2.296 175 R HA 0.234 4.539 4.340 -0.059 0.000 0.323 175 R C -0.686 175.596 176.300 -0.031 0.000 1.067 175 R CA -0.548 55.513 56.100 -0.065 0.000 0.946 175 R CB 0.334 30.589 30.300 -0.075 0.000 0.991 175 R HN 0.363 nan 8.270 nan 0.000 0.448 176 I N 4.384 124.987 120.570 0.054 0.000 2.428 176 I HA 0.149 4.284 4.170 -0.059 0.000 0.289 176 I C 0.999 177.183 176.117 0.112 0.000 1.019 176 I CA -0.125 61.259 61.300 0.140 0.000 1.351 176 I CB 1.128 39.272 38.000 0.239 0.000 1.412 176 I HN 0.727 nan 8.210 nan 0.000 0.513 177 T N 0.345 114.975 114.554 0.127 0.000 2.938 177 T HA 0.378 4.693 4.350 -0.059 0.000 0.285 177 T C 0.571 175.339 174.700 0.113 0.000 1.028 177 T CA -0.640 61.512 62.100 0.086 0.000 1.005 177 T CB 1.632 70.529 68.868 0.048 0.000 1.157 177 T HN 0.406 nan 8.240 nan 0.000 0.550 178 D N 0.404 120.844 120.400 0.067 0.000 2.310 178 D HA -0.028 4.577 4.640 -0.059 0.000 0.212 178 D C 1.165 177.494 176.300 0.048 0.000 0.965 178 D CA 0.651 54.684 54.000 0.055 0.000 0.879 178 D CB -0.169 40.631 40.800 -0.000 0.000 0.921 178 D HN 0.471 nan 8.370 nan 0.000 0.510 179 N N 0.005 118.743 118.700 0.063 0.000 2.434 179 N HA 0.041 4.746 4.740 -0.059 0.000 0.196 179 N C 0.140 175.791 175.510 0.236 0.000 1.183 179 N CA 0.313 53.422 53.050 0.098 0.000 0.849 179 N CB 0.320 38.825 38.487 0.030 0.000 0.992 179 N HN 0.311 nan 8.380 nan 0.000 0.460 180 M N 0.005 119.776 119.600 0.285 0.000 2.572 180 M HA 0.472 4.917 4.480 -0.059 0.000 0.299 180 M C -1.040 175.472 176.300 0.354 0.000 1.205 180 M CA -1.063 54.409 55.300 0.288 0.000 0.876 180 M CB 2.499 35.299 32.600 0.334 0.000 1.728 180 M HN -0.063 nan 8.290 nan 0.000 0.458 181 F N -0.054 119.961 119.950 0.110 0.000 2.629 181 F HA 0.925 5.417 4.527 -0.059 0.000 0.316 181 F C -0.938 174.722 175.800 -0.233 0.000 1.081 181 F CA -1.378 56.588 58.000 -0.056 0.000 0.954 181 F CB 0.969 39.869 39.000 -0.166 0.000 1.337 181 F HN 0.836 nan 8.300 nan 0.000 0.474 182 c N 1.703 120.136 118.600 -0.277 0.000 2.614 182 c HA 1.016 5.551 4.570 -0.059 0.000 0.320 182 c C -0.588 173.358 174.090 -0.240 0.000 1.200 182 c CA -0.071 55.871 56.329 -0.645 0.000 1.700 182 c CB 0.703 42.404 42.510 -1.348 0.000 2.275 182 c HN 1.502 nan 8.230 nan 0.000 0.492 183 A N 1.811 124.556 122.820 -0.125 0.000 2.486 183 A HA 0.736 5.021 4.320 -0.059 0.000 0.300 183 A C -1.500 176.167 177.584 0.138 0.000 1.048 183 A CA -0.451 51.586 52.037 -0.001 0.000 0.696 183 A CB 0.658 19.655 19.000 -0.005 0.000 1.278 183 A HN 0.902 nan 8.150 nan 0.000 0.405 184 Y N 1.191 121.606 120.300 0.193 0.000 2.336 184 Y HA 0.229 4.743 4.550 -0.060 0.000 0.331 184 Y C 1.487 177.498 175.900 0.186 0.000 1.211 184 Y CA 0.315 58.514 58.100 0.165 0.000 1.346 184 Y CB 1.036 39.549 38.460 0.088 0.000 1.271 184 Y HN 0.744 nan 8.280 nan 0.000 0.538 185 K N 1.624 122.246 120.400 0.371 0.000 2.486 185 K HA -0.012 4.272 4.320 -0.059 0.000 0.194 185 K C 0.308 177.002 176.600 0.157 0.000 1.033 185 K CA 0.176 56.624 56.287 0.269 0.000 1.004 185 K CB -0.003 32.648 32.500 0.251 0.000 0.798 185 K HN 0.575 nan 8.250 nan 0.000 0.495 186 K N 0.304 120.496 120.400 -0.347 0.000 0.000 186 K HA -0.243 4.042 4.320 -0.059 0.000 0.000 186 K C 0.354 176.747 176.600 -0.345 0.000 0.000 186 K CA 1.860 57.843 56.287 -0.506 0.000 0.000 186 K CB -0.291 31.585 32.500 -1.041 0.000 0.000 186 K HN 0.604 nan 8.250 nan 0.000 0.000 187 R N -0.875 nan 120.500 nan 0.000 0.000 187 R HA 0.537 4.842 4.340 -0.059 0.000 0.000 187 R C -0.486 175.932 176.300 0.197 0.000 0.000 187 R CA -0.495 55.654 56.100 0.081 0.000 0.000 187 R CB 0.364 30.686 30.300 0.036 0.000 0.000 187 R HN 1.083 nan 8.270 nan 0.000 0.000 188 G N 0.662 109.569 108.800 0.179 0.000 2.312 188 G HA2 0.421 4.345 3.960 -0.059 0.000 0.347 188 G HA3 0.421 4.345 3.960 -0.059 0.000 0.347 188 G C -2.289 172.699 174.900 0.147 0.000 1.564 188 G CA 0.026 45.221 45.100 0.158 0.000 0.981 188 G HN 0.703 nan 8.290 nan 0.000 0.678 189 D N -0.817 119.655 120.400 0.121 0.000 2.694 189 D HA 0.724 5.329 4.640 -0.059 0.000 0.260 189 D C 0.379 176.748 176.300 0.114 0.000 1.250 189 D CA 0.654 54.725 54.000 0.119 0.000 0.763 189 D CB 1.742 42.589 40.800 0.078 0.000 1.311 189 D HN 1.128 nan 8.370 nan 0.000 0.420 190 A N 0.241 123.136 122.820 0.125 0.000 2.280 190 A HA 0.693 4.978 4.320 -0.059 0.000 0.268 190 A C 0.109 177.737 177.584 0.074 0.000 1.111 190 A CA -0.070 52.030 52.037 0.105 0.000 0.814 190 A CB 0.551 19.615 19.000 0.106 0.000 1.093 190 A HN 0.687 nan 8.150 nan 0.000 0.498 191 c N -1.350 117.297 118.600 0.077 0.000 3.293 191 c HA 0.450 4.984 4.570 -0.059 0.000 0.362 191 c C -0.357 173.787 174.090 0.089 0.000 1.539 191 c CA -0.606 55.767 56.329 0.073 0.000 1.201 191 c CB 0.802 43.352 42.510 0.067 0.000 1.770 191 c HN 0.969 nan 8.230 nan 0.000 0.440 192 E N 0.152 120.403 120.200 0.085 0.000 2.652 192 E HA 0.310 4.625 4.350 -0.059 0.000 0.255 192 E C 1.059 177.725 176.600 0.111 0.000 0.952 192 E CA 1.835 58.293 56.400 0.096 0.000 0.947 192 E CB 0.307 30.054 29.700 0.079 0.000 0.912 192 E HN 1.423 nan 8.360 nan 0.000 0.489 193 G N 4.669 113.548 108.800 0.132 0.000 2.213 193 G HA2 -0.232 3.693 3.960 -0.059 0.000 0.236 193 G HA3 -0.232 3.693 3.960 -0.059 0.000 0.236 193 G C 0.626 175.632 174.900 0.177 0.000 0.991 193 G CA 0.300 45.492 45.100 0.153 0.000 0.629 193 G HN 0.609 nan 8.290 nan 0.000 0.517 194 D N 0.888 121.381 120.400 0.155 0.000 2.346 194 D HA 0.187 4.791 4.640 -0.059 0.000 0.206 194 D C 1.395 177.790 176.300 0.159 0.000 1.001 194 D CA 0.692 54.780 54.000 0.147 0.000 0.871 194 D CB 0.046 40.918 40.800 0.119 0.000 0.943 194 D HN 0.339 nan 8.370 nan 0.000 0.518 195 S N -0.291 115.516 115.700 0.177 0.000 2.642 195 S HA 0.215 4.650 4.470 -0.059 0.000 0.308 195 S C 1.574 176.245 174.600 0.119 0.000 1.255 195 S CA 0.986 59.315 58.200 0.216 0.000 1.057 195 S CB 0.571 64.003 63.200 0.387 0.000 0.785 195 S HN 0.506 nan 8.310 nan 0.000 0.500 196 G N 2.425 111.275 108.800 0.084 0.000 2.234 196 G HA2 -0.214 3.711 3.960 -0.059 0.000 0.260 196 G HA3 -0.214 3.711 3.960 -0.059 0.000 0.260 196 G C 0.456 175.440 174.900 0.140 0.000 0.987 196 G CA 0.111 45.246 45.100 0.059 0.000 0.625 196 G HN 1.141 nan 8.290 nan 0.000 0.532 197 G N 0.593 109.495 108.800 0.169 0.000 2.616 197 G HA2 0.619 4.544 3.960 -0.059 0.000 0.268 197 G HA3 0.619 4.544 3.960 -0.059 0.000 0.268 197 G C -2.114 172.925 174.900 0.231 0.000 1.213 197 G CA -0.280 44.934 45.100 0.190 0.000 0.926 197 G HN 0.363 nan 8.290 nan 0.000 0.523 198 P HA 0.334 nan 4.420 nan 0.000 0.290 198 P C -1.447 176.035 177.300 0.304 0.000 1.275 198 P CA -0.662 62.596 63.100 0.264 0.000 0.841 198 P CB 1.566 33.401 31.700 0.225 0.000 1.042 199 F N 4.155 124.202 119.950 0.162 0.000 2.361 199 F HA 0.413 4.904 4.527 -0.058 0.000 0.364 199 F C -0.536 175.332 175.800 0.113 0.000 1.117 199 F CA -0.663 57.390 58.000 0.088 0.000 1.071 199 F CB 0.665 39.619 39.000 -0.077 0.000 1.188 199 F HN 0.165 nan 8.300 nan 0.000 0.464 200 V N 4.310 124.190 119.914 -0.056 0.000 2.881 200 V HA 0.716 4.800 4.120 -0.059 0.000 0.316 200 V C -0.645 175.487 176.094 0.062 0.000 1.070 200 V CA -0.956 61.404 62.300 0.099 0.000 0.976 200 V CB 2.059 34.002 31.823 0.201 0.000 1.038 200 V HN 0.813 nan 8.190 nan 0.000 0.446 201 M N 2.529 122.228 119.600 0.164 0.000 2.518 201 M HA 0.539 4.983 4.480 -0.059 0.000 0.300 201 M C -0.868 175.344 176.300 -0.146 0.000 1.175 201 M CA -0.557 54.758 55.300 0.024 0.000 0.890 201 M CB 2.678 35.280 32.600 0.004 0.000 1.710 201 M HN 0.809 nan 8.290 nan 0.000 0.453 202 K N 1.315 121.373 120.400 -0.570 0.000 2.263 202 K HA 0.387 4.672 4.320 -0.059 0.000 0.272 202 K C 0.203 176.553 176.600 -0.417 0.000 1.033 202 K CA -0.185 55.539 56.287 -0.938 0.000 0.884 202 K CB 1.601 33.059 32.500 -1.737 0.000 1.107 202 K HN 0.758 nan 8.250 nan 0.000 0.460 203 S N 3.823 119.409 115.700 -0.189 0.000 2.154 203 S HA -0.171 4.264 4.470 -0.059 0.000 0.154 203 S C 0.862 175.381 174.600 -0.135 0.000 1.392 203 S CA 1.447 59.595 58.200 -0.087 0.000 2.418 203 S CB -0.311 62.926 63.200 0.061 0.000 0.325 203 S HN 1.043 nan 8.310 nan 0.000 0.348 204 N N 1.349 120.045 118.700 -0.007 0.000 2.231 204 N HA -0.323 4.382 4.740 -0.059 0.000 0.232 204 N C -0.001 175.502 175.510 -0.012 0.000 1.357 204 N CA 1.841 54.895 53.050 0.008 0.000 0.795 204 N CB -2.438 36.079 38.487 0.049 0.000 1.266 204 N HN 0.705 nan 8.380 nan 0.000 0.616 205 N N -2.298 116.369 118.700 -0.054 0.000 2.741 205 N HA -0.211 4.494 4.740 -0.059 0.000 0.251 205 N C -0.919 174.513 175.510 -0.129 0.000 1.112 205 N CA 1.323 54.309 53.050 -0.107 0.000 0.750 205 N CB -0.760 37.691 38.487 -0.060 0.000 1.119 205 N HN 0.663 nan 8.380 nan 0.000 0.561 206 R N -0.878 119.552 120.500 -0.116 0.000 2.540 206 R HA 0.404 4.709 4.340 -0.059 0.000 0.287 206 R C -0.511 175.609 176.300 -0.300 0.000 0.980 206 R CA -0.573 55.429 56.100 -0.162 0.000 0.966 206 R CB 0.689 30.846 30.300 -0.237 0.000 1.106 206 R HN 0.112 nan 8.270 nan 0.000 0.480 207 W N 1.938 123.091 121.300 -0.245 0.000 2.322 207 W HA 0.259 4.887 4.660 -0.052 0.000 0.307 207 W C -0.454 175.732 176.519 -0.555 0.000 1.220 207 W CA 0.040 57.212 57.345 -0.288 0.000 1.210 207 W CB 0.416 29.690 29.460 -0.309 0.000 1.223 207 W HN 0.400 nan 8.180 nan 0.000 0.511 208 Y N 1.302 121.590 120.300 -0.020 0.000 2.429 208 Y HA 0.227 4.742 4.550 -0.058 0.000 0.342 208 Y C 0.233 176.113 175.900 -0.034 0.000 1.004 208 Y CA -1.286 56.777 58.100 -0.060 0.000 1.075 208 Y CB 1.770 40.205 38.460 -0.043 0.000 1.214 208 Y HN 0.302 nan 8.280 nan 0.000 0.455 209 Q N 3.484 123.343 119.800 0.099 0.000 2.377 209 Q HA 0.205 4.510 4.340 -0.059 0.000 0.249 209 Q C -0.006 176.127 176.000 0.222 0.000 1.005 209 Q CA -0.404 55.474 55.803 0.124 0.000 0.912 209 Q CB 0.610 29.383 28.738 0.059 0.000 1.223 209 Q HN 0.767 nan 8.270 nan 0.000 0.459 210 M N 1.813 121.580 119.600 0.279 0.000 2.501 210 M HA 0.265 4.710 4.480 -0.059 0.000 0.261 210 M C 0.732 177.239 176.300 0.345 0.000 1.129 210 M CA 0.491 55.933 55.300 0.236 0.000 1.126 210 M CB 0.120 32.797 32.600 0.129 0.000 1.359 210 M HN 0.541 nan 8.290 nan 0.000 0.471 211 G N 0.404 109.481 108.800 0.462 0.000 2.672 211 G HA2 0.735 4.660 3.960 -0.059 0.000 0.292 211 G HA3 0.735 4.660 3.960 -0.059 0.000 0.292 211 G C -1.395 173.723 174.900 0.364 0.000 1.375 211 G CA -0.585 44.767 45.100 0.420 0.000 0.890 211 G HN 0.130 nan 8.290 nan 0.000 0.476 212 I N 0.655 121.406 120.570 0.302 0.000 2.465 212 I HA 0.252 4.387 4.170 -0.059 0.000 0.291 212 I C 0.028 176.300 176.117 0.258 0.000 1.014 212 I CA -1.123 60.344 61.300 0.279 0.000 1.093 212 I CB 2.368 40.491 38.000 0.204 0.000 1.267 212 I HN 0.113 nan 8.210 nan 0.000 0.431 213 V N 5.092 125.161 119.914 0.258 0.000 2.452 213 V HA -0.059 4.025 4.120 -0.059 0.000 0.286 213 V C 0.932 177.069 176.094 0.072 0.000 0.995 213 V CA 0.763 63.091 62.300 0.046 0.000 1.116 213 V CB 0.492 32.392 31.823 0.129 0.000 0.954 213 V HN 0.983 nan 8.190 nan 0.000 0.473 214 S N 5.474 121.133 115.700 -0.067 0.000 2.877 214 S HA 0.320 4.755 4.470 -0.059 0.000 0.230 214 S C 0.098 174.808 174.600 0.183 0.000 0.999 214 S CA 0.021 58.337 58.200 0.193 0.000 0.866 214 S CB 0.487 63.800 63.200 0.189 0.000 0.819 214 S HN 0.870 nan 8.310 nan 0.000 0.607 215 W N -0.333 120.902 121.300 -0.108 0.000 2.959 215 W HA 0.648 5.273 4.660 -0.059 0.000 0.358 215 W C -0.513 175.990 176.519 -0.027 0.000 1.228 215 W CA -0.616 56.664 57.345 -0.109 0.000 1.183 215 W CB 0.369 29.740 29.460 -0.148 0.000 1.467 215 W HN 0.492 nan 8.180 nan 0.000 0.578 216 G N 0.250 109.244 108.800 0.323 0.000 2.506 216 G HA2 0.487 4.412 3.960 -0.059 0.000 0.292 216 G HA3 0.487 4.412 3.960 -0.059 0.000 0.292 216 G C -2.042 173.030 174.900 0.287 0.000 1.425 216 G CA -0.845 44.395 45.100 0.233 0.000 0.788 216 G HN 0.497 nan 8.290 nan 0.000 0.490 220 c N 0.551 119.175 118.600 0.041 0.000 3.246 220 c HA 0.809 5.344 4.570 -0.059 0.000 0.204 220 c C 0.128 174.234 174.090 0.028 0.000 1.879 220 c CA -0.585 55.768 56.329 0.039 0.000 1.318 220 c CB -1.284 41.253 42.510 0.045 0.000 2.288 220 c HN 0.624 nan 8.230 nan 0.000 0.530 221 R N 0.246 120.735 120.500 -0.019 0.000 3.329 221 R HA 0.145 4.450 4.340 -0.059 0.000 0.251 221 R C -2.107 174.154 176.300 -0.066 0.000 1.023 221 R CA -0.692 55.393 56.100 -0.026 0.000 1.009 221 R CB 0.764 31.057 30.300 -0.011 0.000 1.250 221 R HN 0.187 nan 8.270 nan 0.000 0.518 222 D N 0.544 120.917 120.400 -0.045 0.000 2.488 222 D HA 0.235 4.840 4.640 -0.059 0.000 0.238 222 D C 1.384 177.633 176.300 -0.085 0.000 1.138 222 D CA 2.272 56.236 54.000 -0.060 0.000 0.873 222 D CB 0.844 41.631 40.800 -0.022 0.000 1.183 222 D HN 0.742 nan 8.370 nan 0.000 0.458 223 G N 1.504 110.217 108.800 -0.146 0.000 2.184 223 G HA2 -0.254 3.671 3.960 -0.059 0.000 0.264 223 G HA3 -0.254 3.671 3.960 -0.059 0.000 0.264 223 G C 0.361 175.137 174.900 -0.205 0.000 0.975 223 G CA 0.272 45.301 45.100 -0.118 0.000 0.642 223 G HN 0.415 nan 8.290 nan 0.000 0.536 224 K N -0.623 119.571 120.400 -0.342 0.000 2.238 224 K HA 0.796 5.081 4.320 -0.059 0.000 0.239 224 K C -0.858 175.362 176.600 -0.633 0.000 0.987 224 K CA -0.706 55.432 56.287 -0.249 0.000 0.857 224 K CB 1.533 34.005 32.500 -0.046 0.000 1.154 224 K HN 0.204 nan 8.250 nan 0.000 0.439 225 Y N -1.500 118.820 120.300 0.033 0.000 2.524 225 Y HA 0.401 4.916 4.550 -0.059 0.000 0.347 225 Y C 0.717 176.505 175.900 -0.186 0.000 1.005 225 Y CA -1.100 56.939 58.100 -0.102 0.000 1.025 225 Y CB 2.048 40.354 38.460 -0.257 0.000 1.275 225 Y HN 0.701 nan 8.280 nan 0.000 0.460 226 G N 1.307 110.074 108.800 -0.056 0.000 2.467 226 G HA2 0.440 4.365 3.960 -0.059 0.000 0.257 226 G HA3 0.440 4.365 3.960 -0.059 0.000 0.257 226 G C -1.394 173.122 174.900 -0.640 0.000 1.227 226 G CA -0.083 44.867 45.100 -0.251 0.000 0.835 226 G HN 0.335 nan 8.290 nan 0.000 0.556 227 F N 0.028 119.389 119.950 -0.980 0.000 2.480 227 F HA 0.576 5.067 4.527 -0.059 0.000 0.329 227 F C -0.477 174.590 175.800 -1.222 0.000 1.091 227 F CA -0.424 56.905 58.000 -1.119 0.000 0.972 227 F CB 2.222 40.093 39.000 -1.881 0.000 1.150 227 F HN 0.333 nan 8.300 nan 0.000 0.467 228 Y N -0.049 119.864 120.300 -0.645 0.000 2.442 228 Y HA 0.372 4.886 4.550 -0.060 0.000 0.344 228 Y C 0.057 175.683 175.900 -0.456 0.000 0.976 228 Y CA -1.321 56.367 58.100 -0.687 0.000 1.040 228 Y CB 1.856 39.473 38.460 -1.404 0.000 1.228 228 Y HN 0.422 nan 8.280 nan 0.000 0.451 229 T N 2.870 117.424 114.554 -0.000 0.000 2.888 229 T HA -0.054 4.261 4.350 -0.059 0.000 0.301 229 T C -0.197 174.649 174.700 0.243 0.000 1.001 229 T CA 0.023 62.204 62.100 0.136 0.000 1.147 229 T CB -0.158 68.809 68.868 0.165 0.000 0.931 229 T HN 0.454 nan 8.240 nan 0.000 0.541 230 H N 4.397 123.601 119.070 0.225 0.000 3.067 230 H HA 0.190 4.711 4.556 -0.058 0.000 0.265 230 H C 0.956 176.436 175.328 0.253 0.000 1.234 230 H CA -0.681 55.574 56.048 0.344 0.000 1.452 230 H CB -0.102 29.847 29.762 0.311 0.000 1.527 230 H HN 0.388 nan 8.280 nan 0.000 0.486 231 V N 5.983 126.161 119.914 0.440 0.000 2.295 231 V HA -0.282 3.803 4.120 -0.059 0.000 0.246 231 V C 2.226 178.525 176.094 0.342 0.000 1.049 231 V CA 1.878 64.386 62.300 0.346 0.000 1.024 231 V CB -0.914 31.087 31.823 0.297 0.000 0.648 231 V HN 0.621 nan 8.190 nan 0.000 0.447 232 F N 1.306 121.453 119.950 0.328 0.000 2.126 232 F HA -0.184 4.307 4.527 -0.059 0.000 0.299 232 F C 2.557 178.456 175.800 0.166 0.000 1.096 232 F CA 1.670 59.809 58.000 0.231 0.000 1.255 232 F CB -0.341 38.791 39.000 0.219 0.000 0.997 232 F HN -0.041 nan 8.300 nan 0.000 0.479 233 R N 0.284 120.741 120.500 -0.071 0.000 2.152 233 R HA -0.046 4.259 4.340 -0.059 0.000 0.232 233 R C 1.708 177.892 176.300 -0.193 0.000 1.117 233 R CA 1.105 57.027 56.100 -0.296 0.000 0.981 233 R CB -0.635 29.469 30.300 -0.327 0.000 0.870 233 R HN 0.388 nan 8.270 nan 0.000 0.451 234 L N -0.002 121.197 121.223 -0.040 0.000 2.857 234 L HA 0.162 4.467 4.340 -0.059 0.000 0.249 234 L C 2.014 178.977 176.870 0.155 0.000 1.172 234 L CA -0.098 54.802 54.840 0.100 0.000 0.980 234 L CB 0.170 42.324 42.059 0.160 0.000 1.299 234 L HN -0.060 nan 8.230 nan 0.000 0.535 235 K N 0.931 121.306 120.400 -0.043 0.000 2.148 235 K HA -0.146 4.139 4.320 -0.059 0.000 0.204 235 K C 1.827 178.421 176.600 -0.010 0.000 1.050 235 K CA 1.115 57.388 56.287 -0.024 0.000 0.942 235 K CB 0.249 32.676 32.500 -0.121 0.000 0.724 235 K HN 0.239 nan 8.250 nan 0.000 0.446 236 K N -0.558 119.823 120.400 -0.031 0.000 2.097 236 K HA -0.193 4.092 4.320 -0.059 0.000 0.206 236 K C 1.813 178.447 176.600 0.057 0.000 1.049 236 K CA 1.486 57.773 56.287 -0.001 0.000 0.933 236 K CB -0.217 32.282 32.500 -0.002 0.000 0.717 236 K HN 0.260 nan 8.250 nan 0.000 0.442 237 W N 1.607 122.886 121.300 -0.036 0.000 2.381 237 W HA -0.117 4.507 4.660 -0.060 0.000 0.301 237 W C 1.456 177.922 176.519 -0.088 0.000 1.205 237 W CA 1.152 58.456 57.345 -0.069 0.000 1.285 237 W CB -0.181 29.224 29.460 -0.091 0.000 1.133 237 W HN -0.078 nan 8.180 nan 0.000 0.521 238 I N 0.785 121.327 120.570 -0.046 0.000 2.208 238 I HA -0.385 3.749 4.170 -0.059 0.000 0.245 238 I C 2.918 178.770 176.117 -0.442 0.000 1.097 238 I CA 2.071 63.163 61.300 -0.346 0.000 1.363 238 I CB -1.479 36.482 38.000 -0.066 0.000 1.051 238 I HN 0.267 nan 8.210 nan 0.000 0.413 239 Q N 1.419 121.065 119.800 -0.258 0.000 2.020 239 Q HA -0.301 4.004 4.340 -0.059 0.000 0.202 239 Q C 2.238 178.061 176.000 -0.295 0.000 0.982 239 Q CA 2.219 57.881 55.803 -0.234 0.000 0.838 239 Q CB -0.877 27.785 28.738 -0.125 0.000 0.899 239 Q HN 0.561 nan 8.270 nan 0.000 0.423 240 K N -0.449 119.780 120.400 -0.284 0.000 2.044 240 K HA -0.128 4.157 4.320 -0.059 0.000 0.210 240 K C 2.109 178.480 176.600 -0.382 0.000 1.049 240 K CA 1.688 57.807 56.287 -0.280 0.000 0.927 240 K CB -0.418 31.957 32.500 -0.208 0.000 0.713 240 K HN 0.327 nan 8.250 nan 0.000 0.443 241 V N 1.334 120.891 119.914 -0.596 0.000 2.261 241 V HA -0.251 3.833 4.120 -0.059 0.000 0.246 241 V C 2.317 178.112 176.094 -0.499 0.000 1.047 241 V CA 1.905 63.877 62.300 -0.547 0.000 1.015 241 V CB -0.325 30.906 31.823 -0.988 0.000 0.642 241 V HN 0.326 nan 8.190 nan 0.000 0.446 242 I N 0.046 120.182 120.570 -0.724 0.000 2.252 242 I HA -0.211 3.923 4.170 -0.059 0.000 0.245 242 I C 2.241 178.169 176.117 -0.315 0.000 1.102 242 I CA 1.452 62.315 61.300 -0.728 0.000 1.385 242 I CB -0.461 36.999 38.000 -0.901 0.000 1.064 242 I HN 0.306 nan 8.210 nan 0.000 0.414 243 D N 0.485 120.717 120.400 -0.281 0.000 2.123 243 D HA -0.181 4.424 4.640 -0.059 0.000 0.196 243 D C 1.411 177.594 176.300 -0.196 0.000 0.992 243 D CA 0.840 54.727 54.000 -0.187 0.000 0.833 243 D CB -0.214 40.484 40.800 -0.170 0.000 0.954 243 D HN 0.407 nan 8.370 nan 0.000 0.455 255 F N 0.000 119.932 119.950 -0.030 0.000 2.286 255 F HA 0.000 4.492 4.527 -0.058 0.000 0.279 255 F CA 0.000 58.069 58.000 0.116 0.000 1.383 255 F CB 0.000 39.076 39.000 0.126 0.000 1.145 255 F HN 0.000 nan 8.300 nan 0.000 0.574