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 3jz2_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGPLX XXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 0.000 176.132 176.117 0.025 0.000 1.063 16 I CA 0.000 61.313 61.300 0.022 0.000 1.566 16 I CB 0.000 37.991 38.000 -0.016 0.000 1.214 17 V N 6.262 126.201 119.914 0.042 0.000 2.555 17 V HA 0.584 4.694 4.120 -0.017 0.000 0.302 17 V C 0.473 176.593 176.094 0.044 0.000 1.038 17 V CA 0.122 62.444 62.300 0.038 0.000 0.887 17 V CB 1.603 33.451 31.823 0.041 0.000 0.991 17 V HN 0.847 nan 8.190 nan 0.000 0.434 18 E N 2.767 122.984 120.200 0.028 0.000 2.476 18 E HA -0.170 4.170 4.350 -0.017 0.000 0.251 18 E C 0.290 176.906 176.600 0.026 0.000 1.130 18 E CA 1.016 57.429 56.400 0.022 0.000 0.736 18 E CB -1.495 28.218 29.700 0.023 0.000 1.298 18 E HN 1.037 nan 8.360 nan 0.000 0.400 19 G N -0.045 108.765 108.800 0.016 0.000 2.568 19 G HA2 0.662 4.612 3.960 -0.017 0.000 0.293 19 G HA3 0.662 4.612 3.960 -0.017 0.000 0.293 19 G C 0.077 174.973 174.900 -0.007 0.000 1.347 19 G CA 0.282 45.386 45.100 0.007 0.000 1.039 19 G HN 0.254 nan 8.290 nan 0.000 0.523 20 S N -1.191 114.500 115.700 -0.015 0.000 2.709 20 S HA 0.511 4.971 4.470 -0.017 0.000 0.302 20 S C -1.254 173.324 174.600 -0.037 0.000 1.127 20 S CA -0.870 57.319 58.200 -0.018 0.000 0.905 20 S CB 1.962 65.157 63.200 -0.007 0.000 1.151 20 S HN 0.363 nan 8.310 nan 0.000 0.510 21 D N 1.761 122.145 120.400 -0.026 0.000 2.417 21 D HA 0.479 5.109 4.640 -0.017 0.000 0.250 21 D C 0.568 176.860 176.300 -0.013 0.000 1.166 21 D CA 0.388 54.371 54.000 -0.028 0.000 0.881 21 D CB 0.867 41.672 40.800 0.008 0.000 1.164 21 D HN 0.816 nan 8.370 nan 0.000 0.467 22 A N 3.366 126.166 122.820 -0.033 0.000 2.448 22 A HA 0.145 4.455 4.320 -0.017 0.000 0.239 22 A C 0.556 178.202 177.584 0.103 0.000 1.080 22 A CA -0.157 51.876 52.037 -0.007 0.000 0.779 22 A CB 0.315 19.272 19.000 -0.072 0.000 1.026 22 A HN 0.552 nan 8.150 nan 0.000 0.499 23 E N 0.391 120.591 120.200 0.001 0.000 2.283 23 E HA 0.341 4.681 4.350 -0.017 0.000 0.267 23 E C -0.243 176.244 176.600 -0.189 0.000 1.045 23 E CA -0.750 55.612 56.400 -0.063 0.000 0.884 23 E CB 0.749 30.404 29.700 -0.075 0.000 1.106 23 E HN 0.488 nan 8.360 nan 0.000 0.408 24 I N 1.909 122.269 120.570 -0.350 0.000 2.752 24 I HA -0.046 4.114 4.170 -0.017 0.000 0.289 24 I C 1.484 177.493 176.117 -0.180 0.000 1.197 24 I CA 1.063 62.135 61.300 -0.379 0.000 1.432 24 I CB -0.708 37.146 38.000 -0.242 0.000 1.359 24 I HN 0.951 nan 8.210 nan 0.000 0.571 25 G N 5.275 114.003 108.800 -0.121 0.000 2.162 25 G HA2 -0.344 3.606 3.960 -0.017 0.000 0.260 25 G HA3 -0.344 3.606 3.960 -0.017 0.000 0.260 25 G C 0.909 175.626 174.900 -0.304 0.000 0.976 25 G CA 0.575 45.564 45.100 -0.184 0.000 0.655 25 G HN 0.640 nan 8.290 nan 0.000 0.533 26 M N 0.067 119.493 119.600 -0.290 0.000 2.492 26 M HA 0.283 4.753 4.480 -0.017 0.000 0.262 26 M C 1.350 177.289 176.300 -0.603 0.000 1.090 26 M CA 1.746 56.833 55.300 -0.355 0.000 1.110 26 M CB 0.290 32.747 32.600 -0.239 0.000 1.407 26 M HN 0.313 nan 8.290 nan 0.000 0.470 27 S N 0.134 115.435 115.700 -0.666 0.000 2.512 27 S HA 0.321 4.781 4.470 -0.017 0.000 0.161 27 S C -2.286 171.709 174.600 -1.009 0.000 1.383 27 S CA -1.030 56.573 58.200 -0.994 0.000 1.248 27 S CB 0.421 63.307 63.200 -0.523 0.000 1.488 27 S HN 0.156 nan 8.310 nan 0.000 0.382 28 P HA 0.127 nan 4.420 nan 0.000 0.242 28 P C 0.603 177.734 177.300 -0.281 0.000 1.197 28 P CA 0.132 62.928 63.100 -0.507 0.000 0.765 28 P CB -0.480 31.005 31.700 -0.358 0.000 0.936 29 W N -1.554 119.747 121.300 0.001 0.000 3.290 29 W HA 0.403 5.061 4.660 -0.003 0.000 0.287 29 W C 0.460 177.017 176.519 0.063 0.000 1.288 29 W CA -0.575 56.782 57.345 0.021 0.000 1.725 29 W CB -1.407 28.051 29.460 -0.002 0.000 1.103 29 W HN -0.171 nan 8.180 nan 0.000 0.670 30 Q N 2.221 122.058 119.800 0.061 0.000 2.255 30 Q HA 0.252 4.582 4.340 -0.017 0.000 0.280 30 Q C -0.724 175.402 176.000 0.211 0.000 1.068 30 Q CA 0.373 56.270 55.803 0.156 0.000 0.911 30 Q CB 0.677 29.461 28.738 0.077 0.000 1.157 30 Q HN 0.124 nan 8.270 nan 0.000 0.380 31 V N 5.779 125.830 119.914 0.229 0.000 2.680 31 V HA 0.476 4.586 4.120 -0.017 0.000 0.309 31 V C -0.260 175.950 176.094 0.194 0.000 1.052 31 V CA -0.756 61.667 62.300 0.205 0.000 0.908 31 V CB 2.012 33.946 31.823 0.185 0.000 1.001 31 V HN 0.844 nan 8.190 nan 0.000 0.431 32 M N 4.689 124.388 119.600 0.165 0.000 2.149 32 M HA 0.470 4.940 4.480 -0.017 0.000 0.342 32 M C -1.099 175.212 176.300 0.017 0.000 1.068 32 M CA -0.704 54.629 55.300 0.054 0.000 0.991 32 M CB 1.674 34.289 32.600 0.025 0.000 1.596 32 M HN 0.430 nan 8.290 nan 0.000 0.439 33 L N 4.630 125.783 121.223 -0.117 0.000 2.265 33 L HA 0.562 4.891 4.340 -0.017 0.000 0.288 33 L C -1.629 175.083 176.870 -0.263 0.000 1.058 33 L CA 0.376 55.169 54.840 -0.078 0.000 0.809 33 L CB 0.134 42.159 42.059 -0.057 0.000 1.179 33 L HN 0.441 nan 8.230 nan 0.000 0.429 34 F N 4.289 124.227 119.950 -0.020 0.000 2.508 34 F HA 0.572 5.087 4.527 -0.020 0.000 0.325 34 F C 0.734 176.518 175.800 -0.026 0.000 1.090 34 F CA -0.602 57.379 58.000 -0.031 0.000 0.945 34 F CB 1.431 40.407 39.000 -0.040 0.000 1.156 34 F HN 0.498 nan 8.300 nan 0.000 0.463 35 R N 0.376 120.972 120.500 0.160 0.000 2.983 35 R HA 0.186 4.516 4.340 -0.017 0.000 0.241 35 R C 0.221 176.586 176.300 0.108 0.000 1.202 35 R CA -0.323 55.836 56.100 0.098 0.000 1.080 35 R CB 0.276 30.610 30.300 0.056 0.000 1.019 35 R HN 0.612 nan 8.270 nan 0.000 0.527 36 S N 1.754 117.461 115.700 0.011 0.000 2.670 36 S HA 0.077 4.537 4.470 -0.017 0.000 0.308 36 S C -1.824 172.779 174.600 0.006 0.000 1.232 36 S CA -1.343 56.858 58.200 0.002 0.000 1.126 36 S CB -0.008 63.189 63.200 -0.006 0.000 0.897 36 S HN 0.347 nan 8.310 nan 0.000 0.508 37 P HA 0.119 nan 4.420 nan 0.000 0.274 37 P C -0.706 176.609 177.300 0.024 0.000 1.231 37 P CA -0.488 62.616 63.100 0.007 0.000 0.790 37 P CB 0.418 32.121 31.700 0.006 0.000 0.951 38 Q N 1.487 121.299 119.800 0.019 0.000 2.239 38 Q HA 0.020 4.350 4.340 -0.017 0.000 0.286 38 Q C 0.316 176.382 176.000 0.110 0.000 1.102 38 Q CA 0.965 56.799 55.803 0.051 0.000 0.936 38 Q CB 0.092 28.821 28.738 -0.015 0.000 1.127 38 Q HN 0.514 nan 8.270 nan 0.000 0.380 39 E N 2.035 122.348 120.200 0.187 0.000 2.321 39 E HA 0.321 4.661 4.350 -0.017 0.000 0.278 39 E C -1.401 175.263 176.600 0.106 0.000 0.902 39 E CA -0.997 55.493 56.400 0.149 0.000 0.758 39 E CB 0.974 30.703 29.700 0.049 0.000 1.213 39 E HN 0.299 nan 8.360 nan 0.000 0.426 40 L N 4.084 125.256 121.223 -0.085 0.000 2.477 40 L HA 0.150 4.479 4.340 -0.017 0.000 0.272 40 L C -0.292 176.400 176.870 -0.297 0.000 1.157 40 L CA 0.344 54.854 54.840 -0.550 0.000 0.889 40 L CB 0.278 42.027 42.059 -0.517 0.000 1.158 40 L HN 0.879 nan 8.230 nan 0.000 0.473 41 L N 3.861 124.897 121.223 -0.311 0.000 2.362 41 L HA 0.247 4.577 4.340 -0.017 0.000 0.204 41 L C 0.325 177.101 176.870 -0.157 0.000 1.060 41 L CA 0.136 54.873 54.840 -0.171 0.000 0.827 41 L CB 0.183 42.168 42.059 -0.123 0.000 1.027 41 L HN 0.615 nan 8.230 nan 0.000 0.474 42 c N -1.691 116.802 118.600 -0.178 0.000 3.275 42 c HA 0.577 5.137 4.570 -0.017 0.000 0.340 42 c C 0.392 174.443 174.090 -0.065 0.000 1.366 42 c CA -1.160 55.104 56.329 -0.108 0.000 1.227 42 c CB 0.954 43.394 42.510 -0.117 0.000 1.512 42 c HN 0.415 nan 8.230 nan 0.000 0.461 43 G N 0.147 108.954 108.800 0.012 0.000 2.547 43 G HA2 0.852 4.802 3.960 -0.017 0.000 0.291 43 G HA3 0.852 4.802 3.960 -0.017 0.000 0.291 43 G C -0.552 174.396 174.900 0.079 0.000 1.211 43 G CA 0.467 45.616 45.100 0.082 0.000 0.950 43 G HN 1.710 nan 8.290 nan 0.000 0.504 44 A N -0.992 121.906 122.820 0.131 0.000 2.540 44 A HA 0.823 5.133 4.320 -0.017 0.000 0.291 44 A C -0.414 177.286 177.584 0.194 0.000 1.083 44 A CA 0.166 52.289 52.037 0.144 0.000 0.650 44 A CB 0.950 20.024 19.000 0.123 0.000 1.292 44 A HN 2.132 nan 8.150 nan 0.000 0.435 45 S N -0.685 115.138 115.700 0.206 0.000 2.564 45 S HA 0.712 5.172 4.470 -0.017 0.000 0.274 45 S C -1.322 173.419 174.600 0.236 0.000 1.124 45 S CA -0.580 57.768 58.200 0.247 0.000 0.869 45 S CB 1.455 64.797 63.200 0.238 0.000 1.105 45 S HN 1.787 nan 8.310 nan 0.000 0.472 46 L N 2.919 124.301 121.223 0.265 0.000 2.265 46 L HA 0.573 4.903 4.340 -0.017 0.000 0.288 46 L C 0.485 177.472 176.870 0.194 0.000 1.058 46 L CA -0.397 54.588 54.840 0.241 0.000 0.809 46 L CB 0.638 42.845 42.059 0.246 0.000 1.179 46 L HN 0.865 nan 8.230 nan 0.000 0.429 47 I N 0.993 121.680 120.570 0.195 0.000 4.139 47 I HA 0.430 4.589 4.170 -0.017 0.000 0.335 47 I C 0.207 176.420 176.117 0.160 0.000 1.327 47 I CA 0.182 61.563 61.300 0.135 0.000 1.112 47 I CB 0.132 38.208 38.000 0.127 0.000 1.058 47 I HN 0.583 nan 8.210 nan 0.000 0.396 48 S N 0.344 116.201 115.700 0.261 0.000 2.655 48 S HA 0.168 4.628 4.470 -0.017 0.000 0.266 48 S C -0.072 174.793 174.600 0.442 0.000 1.149 48 S CA -0.020 58.389 58.200 0.348 0.000 0.818 48 S CB 0.906 64.307 63.200 0.335 0.000 1.130 48 S HN 0.250 nan 8.310 nan 0.000 0.476 49 D N 0.235 120.879 120.400 0.408 0.000 2.351 49 D HA -0.050 4.580 4.640 -0.017 0.000 0.216 49 D C 1.151 177.507 176.300 0.092 0.000 0.968 49 D CA 0.800 54.892 54.000 0.154 0.000 0.899 49 D CB -0.193 40.438 40.800 -0.282 0.000 0.907 49 D HN 0.562 nan 8.370 nan 0.000 0.514 50 R N -2.005 118.562 120.500 0.111 0.000 2.517 50 R HA 0.196 4.526 4.340 -0.017 0.000 0.265 50 R C -0.403 175.750 176.300 -0.245 0.000 0.921 50 R CA -0.273 55.764 56.100 -0.104 0.000 1.054 50 R CB 0.508 30.671 30.300 -0.227 0.000 1.340 50 R HN 0.089 nan 8.270 nan 0.000 0.551 51 W N 0.845 122.208 121.300 0.105 0.000 2.702 51 W HA 0.501 5.151 4.660 -0.018 0.000 0.331 51 W C -0.648 175.940 176.519 0.114 0.000 1.049 51 W CA -0.676 56.728 57.345 0.097 0.000 1.230 51 W CB 1.873 31.374 29.460 0.068 0.000 1.408 51 W HN -0.369 nan 8.180 nan 0.000 0.492 52 V N 4.881 125.013 119.914 0.363 0.000 2.531 52 V HA 0.364 4.474 4.120 -0.017 0.000 0.301 52 V C -0.884 175.376 176.094 0.278 0.000 1.034 52 V CA -0.998 61.461 62.300 0.265 0.000 0.865 52 V CB 1.442 33.377 31.823 0.186 0.000 0.995 52 V HN 0.327 nan 8.190 nan 0.000 0.424 53 L N 4.491 125.860 121.223 0.243 0.000 2.307 53 L HA 0.868 5.198 4.340 -0.017 0.000 0.282 53 L C 0.115 177.097 176.870 0.187 0.000 1.051 53 L CA 1.076 56.054 54.840 0.230 0.000 0.804 53 L CB 1.649 43.837 42.059 0.215 0.000 1.197 53 L HN 0.878 nan 8.230 nan 0.000 0.431 54 T N 2.758 117.410 114.554 0.164 0.000 2.671 54 T HA 0.786 5.126 4.350 -0.017 0.000 0.300 54 T C -1.306 173.425 174.700 0.051 0.000 1.238 54 T CA -0.062 62.096 62.100 0.097 0.000 1.020 54 T CB 1.137 70.041 68.868 0.059 0.000 1.503 54 T HN 0.841 nan 8.240 nan 0.000 0.497 55 A N 0.699 123.498 122.820 -0.035 0.000 2.354 55 A HA 0.691 5.000 4.320 -0.017 0.000 0.269 55 A C 1.518 178.981 177.584 -0.203 0.000 1.109 55 A CA 0.322 52.298 52.037 -0.101 0.000 0.800 55 A CB 0.130 19.030 19.000 -0.166 0.000 1.045 55 A HN 1.198 nan 8.150 nan 0.000 0.489 56 A N 1.219 123.871 122.820 -0.280 0.000 1.972 56 A HA -0.156 4.154 4.320 -0.017 0.000 0.219 56 A C 1.782 179.135 177.584 -0.385 0.000 1.169 56 A CA 1.750 53.487 52.037 -0.500 0.000 0.635 56 A CB -0.946 17.357 19.000 -1.163 0.000 0.810 56 A HN 1.093 nan 8.150 nan 0.000 0.446 57 H N -1.846 117.124 119.070 -0.168 0.000 2.546 57 H HA -0.043 4.503 4.556 -0.017 0.000 0.277 57 H C 1.656 177.035 175.328 0.085 0.000 1.004 57 H CA 1.275 57.411 56.048 0.147 0.000 1.231 57 H CB -0.697 29.315 29.762 0.417 0.000 1.382 57 H HN 0.418 nan 8.280 nan 0.000 0.580 58 c N 1.208 119.551 118.600 -0.428 0.000 2.448 58 c HA 0.195 4.755 4.570 -0.017 0.000 0.280 58 c C 1.457 175.485 174.090 -0.103 0.000 1.398 58 c CA -0.083 56.082 56.329 -0.272 0.000 1.774 58 c CB -0.768 41.576 42.510 -0.277 0.000 1.888 58 c HN 0.351 nan 8.230 nan 0.000 0.519 59 L N -0.082 121.095 121.223 -0.076 0.000 2.304 59 L HA 0.446 4.776 4.340 -0.017 0.000 0.268 59 L C 0.718 177.587 176.870 -0.002 0.000 1.010 59 L CA -0.321 54.499 54.840 -0.033 0.000 0.813 59 L CB 0.907 42.949 42.059 -0.029 0.000 1.315 59 L HN 0.063 nan 8.230 nan 0.000 0.445 60 T N -3.495 111.047 114.554 -0.021 0.000 2.788 60 T HA 0.188 4.528 4.350 -0.017 0.000 0.280 60 T C 0.829 175.512 174.700 -0.029 0.000 0.984 60 T CA -0.560 61.522 62.100 -0.030 0.000 0.972 60 T CB 1.128 69.978 68.868 -0.030 0.000 1.039 60 T HN 0.568 nan 8.240 nan 0.000 0.530 61 E N 0.845 121.020 120.200 -0.041 0.000 2.086 61 E HA -0.194 4.146 4.350 -0.017 0.000 0.200 61 E C 1.923 178.508 176.600 -0.024 0.000 1.012 61 E CA 2.116 58.493 56.400 -0.038 0.000 0.812 61 E CB -0.623 29.044 29.700 -0.055 0.000 0.743 61 E HN 0.779 nan 8.360 nan 0.000 0.453 62 N N 0.388 119.074 118.700 -0.023 0.000 2.550 62 N HA -0.082 4.648 4.740 -0.017 0.000 0.186 62 N C 0.488 175.992 175.510 -0.011 0.000 1.110 62 N CA 0.682 53.722 53.050 -0.017 0.000 0.912 62 N CB 0.183 38.659 38.487 -0.019 0.000 0.968 62 N HN 0.133 nan 8.380 nan 0.000 0.448 63 D N 0.160 120.556 120.400 -0.008 0.000 2.347 63 D HA 0.070 4.699 4.640 -0.017 0.000 0.213 63 D C 0.282 176.589 176.300 0.012 0.000 0.985 63 D CA 0.641 54.641 54.000 -0.000 0.000 0.879 63 D CB 0.484 41.283 40.800 -0.002 0.000 0.919 63 D HN 0.256 nan 8.370 nan 0.000 0.526 64 L N 0.286 121.517 121.223 0.014 0.000 2.323 64 L HA 0.558 4.887 4.340 -0.017 0.000 0.265 64 L C -0.683 176.212 176.870 0.041 0.000 1.012 64 L CA -1.251 53.610 54.840 0.035 0.000 0.820 64 L CB 1.942 44.018 42.059 0.028 0.000 1.334 64 L HN -0.207 nan 8.230 nan 0.000 0.427 65 L N 0.196 121.468 121.223 0.081 0.000 2.409 65 L HA 0.943 5.273 4.340 -0.017 0.000 0.255 65 L C -0.736 176.223 176.870 0.149 0.000 1.027 65 L CA -0.889 53.998 54.840 0.079 0.000 0.834 65 L CB 1.766 43.846 42.059 0.035 0.000 1.426 65 L HN 0.335 nan 8.230 nan 0.000 0.411 66 V N -1.300 118.688 119.914 0.123 0.000 2.680 66 V HA 0.785 4.894 4.120 -0.017 0.000 0.309 66 V C -0.449 175.735 176.094 0.150 0.000 1.052 66 V CA -0.682 61.718 62.300 0.167 0.000 0.908 66 V CB 1.758 33.655 31.823 0.122 0.000 1.001 66 V HN 0.884 nan 8.190 nan 0.000 0.431 67 R N 3.495 124.118 120.500 0.205 0.000 2.599 67 R HA 0.822 5.152 4.340 -0.017 0.000 0.295 67 R C -1.237 175.144 176.300 0.135 0.000 0.963 67 R CA -0.609 55.568 56.100 0.129 0.000 0.883 67 R CB 2.249 32.606 30.300 0.096 0.000 1.171 67 R HN 0.805 nan 8.270 nan 0.000 0.450 68 I N 0.065 120.698 120.570 0.105 0.000 2.730 68 I HA 0.387 4.547 4.170 -0.017 0.000 0.298 68 I C 0.837 177.017 176.117 0.105 0.000 1.089 68 I CA -0.633 60.743 61.300 0.127 0.000 1.041 68 I CB 2.286 40.369 38.000 0.138 0.000 1.235 68 I HN 0.874 nan 8.210 nan 0.000 0.423 69 G N 2.961 111.837 108.800 0.128 0.000 2.136 69 G HA2 -0.224 3.726 3.960 -0.017 0.000 0.242 69 G HA3 -0.224 3.726 3.960 -0.017 0.000 0.242 69 G C 0.129 175.083 174.900 0.091 0.000 0.989 69 G CA -0.206 44.965 45.100 0.118 0.000 0.682 69 G HN 0.575 nan 8.290 nan 0.000 0.522 70 K N -0.802 119.682 120.400 0.141 0.000 2.154 70 K HA 0.477 4.787 4.320 -0.017 0.000 0.264 70 K C 0.924 177.752 176.600 0.381 0.000 1.008 70 K CA -0.429 55.950 56.287 0.152 0.000 0.937 70 K CB 0.895 33.406 32.500 0.019 0.000 1.002 70 K HN 0.374 nan 8.250 nan 0.000 0.469 71 H N -0.359 118.847 119.070 0.226 0.000 2.348 71 H HA 0.059 4.618 4.556 0.005 0.000 0.233 71 H C -0.093 175.484 175.328 0.416 0.000 0.889 71 H CA 0.069 56.292 56.048 0.292 0.000 1.034 71 H CB 0.981 30.800 29.762 0.096 0.000 1.393 71 H HN 0.498 nan 8.280 nan 0.000 0.422 72 S N 1.059 116.864 115.700 0.175 0.000 2.499 72 S HA 0.197 4.657 4.470 -0.017 0.000 0.279 72 S C 1.172 175.815 174.600 0.070 0.000 1.219 72 S CA -0.613 57.650 58.200 0.104 0.000 1.062 72 S CB 1.690 64.932 63.200 0.070 0.000 0.978 72 S HN 0.472 nan 8.310 nan 0.000 0.489 73 R N 2.098 122.660 120.500 0.104 0.000 2.091 73 R HA -0.106 4.224 4.340 -0.017 0.000 0.238 73 R C 1.795 178.003 176.300 -0.152 0.000 1.136 73 R CA 2.373 58.335 56.100 -0.230 0.000 0.959 73 R CB -0.560 29.698 30.300 -0.071 0.000 0.856 73 R HN 0.890 nan 8.270 nan 0.000 0.437 74 T N -2.519 112.009 114.554 -0.043 0.000 3.038 74 T HA 0.195 4.535 4.350 -0.017 0.000 0.244 74 T C 1.097 175.797 174.700 -0.001 0.000 1.016 74 T CA -0.444 61.642 62.100 -0.023 0.000 1.098 74 T CB 0.063 68.930 68.868 -0.000 0.000 0.954 74 T HN -0.042 nan 8.240 nan 0.000 0.469 75 R N 1.403 121.909 120.500 0.010 0.000 2.489 75 R HA 0.251 4.581 4.340 -0.017 0.000 0.287 75 R C -0.153 176.165 176.300 0.031 0.000 1.053 75 R CA -0.146 55.970 56.100 0.027 0.000 1.036 75 R CB 0.224 30.537 30.300 0.020 0.000 0.966 75 R HN 0.437 nan 8.270 nan 0.000 0.432 76 Y N 2.768 123.037 120.300 -0.052 0.000 2.433 76 Y HA 0.211 4.755 4.550 -0.010 0.000 0.411 76 Y C 0.124 175.991 175.900 -0.054 0.000 1.383 76 Y CA -0.061 58.001 58.100 -0.064 0.000 1.896 76 Y CB 0.612 39.031 38.460 -0.068 0.000 1.750 76 Y HN 0.515 nan 8.280 nan 0.000 0.627 77 R N 1.401 121.646 120.500 -0.425 0.000 2.572 77 R HA 0.190 4.520 4.340 -0.017 0.000 0.273 77 R C -0.883 175.328 176.300 -0.149 0.000 1.168 77 R CA -0.169 55.830 56.100 -0.168 0.000 1.021 77 R CB 0.365 30.682 30.300 0.028 0.000 1.249 77 R HN 0.932 nan 8.270 nan 0.000 0.423 78 N N 3.118 121.761 118.700 -0.095 0.000 2.936 78 N HA -0.212 4.518 4.740 -0.017 0.000 0.236 78 N C 0.517 175.968 175.510 -0.100 0.000 0.930 78 N CA 1.695 54.711 53.050 -0.057 0.000 0.966 78 N CB -0.634 37.840 38.487 -0.022 0.000 1.090 78 N HN 0.529 nan 8.380 nan 0.000 0.592 79 I N 0.931 121.371 120.570 -0.217 0.000 2.900 79 I HA -0.007 4.153 4.170 -0.017 0.000 0.251 79 I C 1.287 177.294 176.117 -0.184 0.000 1.102 79 I CA 0.769 61.888 61.300 -0.302 0.000 1.457 79 I CB -0.670 37.000 38.000 -0.550 0.000 1.285 79 I HN 0.205 nan 8.210 nan 0.000 0.459 80 E N 2.939 122.994 120.200 -0.241 0.000 2.313 80 E HA 0.300 4.640 4.350 -0.017 0.000 0.272 80 E C -0.657 175.906 176.600 -0.062 0.000 1.038 80 E CA -0.547 55.762 56.400 -0.152 0.000 0.863 80 E CB 1.208 30.775 29.700 -0.222 0.000 1.060 80 E HN -0.037 nan 8.360 nan 0.000 0.402 81 K N 2.699 123.103 120.400 0.007 0.000 2.316 81 K HA 0.481 4.791 4.320 -0.017 0.000 0.251 81 K C -0.744 175.884 176.600 0.045 0.000 0.934 81 K CA -0.816 55.494 56.287 0.039 0.000 0.802 81 K CB 2.298 34.833 32.500 0.058 0.000 1.171 81 K HN 0.682 nan 8.250 nan 0.000 0.426 82 I N 0.339 120.934 120.570 0.041 0.000 2.493 82 I HA 0.347 4.507 4.170 -0.017 0.000 0.298 82 I C -0.792 175.338 176.117 0.023 0.000 0.998 82 I CA -0.257 61.059 61.300 0.027 0.000 1.137 82 I CB 1.741 39.743 38.000 0.003 0.000 1.310 82 I HN 0.539 nan 8.210 nan 0.000 0.445 83 S N 7.431 123.146 115.700 0.025 0.000 2.546 83 S HA 0.637 5.096 4.470 -0.017 0.000 0.274 83 S C -0.717 173.888 174.600 0.009 0.000 1.121 83 S CA -0.854 57.355 58.200 0.015 0.000 0.887 83 S CB 1.461 64.675 63.200 0.023 0.000 1.094 83 S HN 0.539 nan 8.310 nan 0.000 0.474 84 M N 3.231 122.827 119.600 -0.007 0.000 2.471 84 M HA 0.521 4.991 4.480 -0.017 0.000 0.309 84 M C -0.743 175.542 176.300 -0.025 0.000 1.186 84 M CA -0.563 54.730 55.300 -0.013 0.000 1.008 84 M CB 0.797 33.385 32.600 -0.020 0.000 1.551 84 M HN 0.568 nan 8.290 nan 0.000 0.477 85 L N 0.631 121.837 121.223 -0.028 0.000 2.295 85 L HA 0.332 4.662 4.340 -0.017 0.000 0.285 85 L C 1.325 178.156 176.870 -0.065 0.000 1.035 85 L CA -0.285 54.527 54.840 -0.048 0.000 0.806 85 L CB 1.251 43.291 42.059 -0.033 0.000 1.214 85 L HN 0.791 nan 8.230 nan 0.000 0.426 86 E N 1.775 121.920 120.200 -0.093 0.000 2.051 86 E HA -0.062 4.277 4.350 -0.017 0.000 0.189 86 E C 0.086 176.628 176.600 -0.096 0.000 0.979 86 E CA 1.014 57.363 56.400 -0.086 0.000 0.803 86 E CB 0.574 30.216 29.700 -0.097 0.000 0.761 86 E HN 0.379 nan 8.360 nan 0.000 0.451 87 K N -0.121 120.205 120.400 -0.122 0.000 2.546 87 K HA 0.429 4.739 4.320 -0.017 0.000 0.264 87 K C -1.766 174.721 176.600 -0.188 0.000 0.937 87 K CA -0.440 55.724 56.287 -0.205 0.000 0.833 87 K CB 1.483 33.838 32.500 -0.242 0.000 1.378 87 K HN -0.013 nan 8.250 nan 0.000 0.432 88 I N 4.066 124.454 120.570 -0.302 0.000 2.404 88 I HA 0.403 4.563 4.170 -0.017 0.000 0.293 88 I C -1.024 174.880 176.117 -0.355 0.000 0.992 88 I CA -0.874 60.334 61.300 -0.152 0.000 1.149 88 I CB 1.161 39.111 38.000 -0.084 0.000 1.315 88 I HN 0.528 nan 8.210 nan 0.000 0.446 89 Y N 6.467 126.831 120.300 0.107 0.000 2.326 89 Y HA 0.546 5.086 4.550 -0.017 0.000 0.329 89 Y C -0.229 175.849 175.900 0.296 0.000 0.973 89 Y CA -0.651 57.538 58.100 0.148 0.000 1.162 89 Y CB 1.386 39.901 38.460 0.091 0.000 1.147 89 Y HN 0.307 nan 8.280 nan 0.000 0.456 90 I N 3.102 123.883 120.570 0.351 0.000 2.437 90 I HA 0.184 4.344 4.170 -0.017 0.000 0.298 90 I C 0.266 176.552 176.117 0.282 0.000 0.984 90 I CA -0.936 60.516 61.300 0.252 0.000 1.214 90 I CB 0.897 38.976 38.000 0.132 0.000 1.365 90 I HN 0.607 nan 8.210 nan 0.000 0.469 91 H N 8.218 127.220 119.070 -0.113 0.000 3.070 91 H HA 0.034 4.579 4.556 -0.017 0.000 0.313 91 H C -1.626 173.685 175.328 -0.029 0.000 0.997 91 H CA -1.002 54.802 56.048 -0.406 0.000 1.438 91 H CB 1.245 30.520 29.762 -0.811 0.000 1.455 91 H HN 0.360 nan 8.280 nan 0.000 0.575 92 P HA -0.100 nan 4.420 nan 0.000 0.225 92 P C 0.736 178.159 177.300 0.206 0.000 1.148 92 P CA 1.118 64.298 63.100 0.133 0.000 0.779 92 P CB 0.275 32.021 31.700 0.077 0.000 0.780 93 R N -1.792 118.937 120.500 0.382 0.000 2.432 93 R HA 0.095 4.425 4.340 -0.017 0.000 0.260 93 R C 0.287 176.649 176.300 0.104 0.000 0.935 93 R CA -0.694 55.530 56.100 0.207 0.000 1.080 93 R CB -0.323 30.078 30.300 0.169 0.000 1.155 93 R HN 0.156 nan 8.270 nan 0.000 0.531 94 Y N 2.592 122.917 120.300 0.041 0.000 2.804 94 Y HA -0.115 4.425 4.550 -0.016 0.000 0.338 94 Y C 0.025 175.929 175.900 0.006 0.000 1.252 94 Y CA -0.273 57.828 58.100 0.002 0.000 1.576 94 Y CB -0.049 38.461 38.460 0.083 0.000 1.223 94 Y HN -0.115 nan 8.280 nan 0.000 0.536 95 N N 8.697 127.177 118.700 -0.367 0.000 2.949 95 N HA 0.027 4.757 4.740 -0.017 0.000 0.243 95 N C -0.217 174.918 175.510 -0.626 0.000 1.113 95 N CA -0.649 52.103 53.050 -0.496 0.000 0.980 95 N CB -0.245 38.056 38.487 -0.310 0.000 1.256 95 N HN 0.813 nan 8.380 nan 0.000 0.508 96 W N 3.471 124.276 121.300 -0.826 0.000 2.888 96 W HA 0.149 4.799 4.660 -0.017 0.000 0.412 96 W C 0.433 176.747 176.519 -0.342 0.000 0.916 96 W CA -0.514 56.473 57.345 -0.597 0.000 2.070 96 W CB -0.796 28.359 29.460 -0.508 0.000 0.838 96 W HN 0.384 nan 8.180 nan 0.000 0.717 97 E N 2.406 122.393 120.200 -0.355 0.000 2.485 97 E HA -0.368 3.972 4.350 -0.017 0.000 0.251 97 E C 1.360 177.799 176.600 -0.269 0.000 1.042 97 E CA 2.926 59.160 56.400 -0.276 0.000 1.158 97 E CB -0.479 29.070 29.700 -0.253 0.000 1.065 97 E HN 0.431 nan 8.360 nan 0.000 0.502 98 N N -0.695 117.847 118.700 -0.263 0.000 2.160 98 N HA 0.065 4.795 4.740 -0.017 0.000 0.226 98 N C -0.319 175.054 175.510 -0.227 0.000 1.256 98 N CA -0.091 52.801 53.050 -0.263 0.000 0.890 98 N CB 0.596 38.939 38.487 -0.239 0.000 1.116 98 N HN 0.085 nan 8.380 nan 0.000 0.517 99 L N 0.967 122.081 121.223 -0.181 0.000 3.737 99 L HA -0.219 4.110 4.340 -0.017 0.000 0.418 99 L C -0.368 176.512 176.870 0.016 0.000 1.216 99 L CA 0.220 55.051 54.840 -0.015 0.000 0.915 99 L CB -2.938 39.157 42.059 0.061 0.000 1.834 99 L HN 0.432 nan 8.230 nan 0.000 0.943 100 D N 0.690 121.046 120.400 -0.074 0.000 2.443 100 D HA 0.276 4.905 4.640 -0.017 0.000 0.239 100 D C 1.000 177.287 176.300 -0.021 0.000 1.136 100 D CA 0.218 54.178 54.000 -0.067 0.000 0.879 100 D CB 0.384 41.116 40.800 -0.113 0.000 1.195 100 D HN 0.264 nan 8.370 nan 0.000 0.443 101 R N 1.475 121.927 120.500 -0.081 0.000 3.336 101 R HA -0.202 4.128 4.340 -0.017 0.000 0.260 101 R C -0.888 175.388 176.300 -0.041 0.000 1.032 101 R CA 0.530 56.507 56.100 -0.205 0.000 0.693 101 R CB -1.494 28.485 30.300 -0.535 0.000 1.134 101 R HN 0.468 nan 8.270 nan 0.000 0.433 102 D N 1.327 121.762 120.400 0.058 0.000 2.508 102 D HA 0.314 4.944 4.640 -0.017 0.000 0.224 102 D C -0.263 176.008 176.300 -0.049 0.000 1.171 102 D CA 0.161 54.198 54.000 0.062 0.000 1.006 102 D CB 0.157 41.077 40.800 0.200 0.000 1.073 102 D HN 0.375 nan 8.370 nan 0.000 0.513 103 I N 1.215 121.694 120.570 -0.152 0.000 2.722 103 I HA 0.639 4.799 4.170 -0.017 0.000 0.292 103 I C -1.837 174.258 176.117 -0.037 0.000 1.267 103 I CA -0.537 60.723 61.300 -0.066 0.000 1.036 103 I CB 1.682 39.650 38.000 -0.054 0.000 1.281 103 I HN 0.285 nan 8.210 nan 0.000 0.423 104 A N 7.137 130.041 122.820 0.141 0.000 2.572 104 A HA 0.852 5.162 4.320 -0.017 0.000 0.295 104 A C -2.112 175.704 177.584 0.387 0.000 1.072 104 A CA -0.526 51.679 52.037 0.281 0.000 0.691 104 A CB 1.825 20.897 19.000 0.119 0.000 1.291 104 A HN 0.636 nan 8.150 nan 0.000 0.404 105 L N 1.101 122.613 121.223 0.481 0.000 2.354 105 L HA 0.705 5.035 4.340 -0.017 0.000 0.269 105 L C -0.526 176.626 176.870 0.471 0.000 1.005 105 L CA -0.333 54.781 54.840 0.456 0.000 0.819 105 L CB 2.106 44.401 42.059 0.394 0.000 1.311 105 L HN 0.765 nan 8.230 nan 0.000 0.423 106 M N 3.251 123.089 119.600 0.397 0.000 2.259 106 M HA 0.395 4.865 4.480 -0.017 0.000 0.304 106 M C -0.829 175.484 176.300 0.022 0.000 1.019 106 M CA -0.494 54.932 55.300 0.211 0.000 0.922 106 M CB 2.232 34.905 32.600 0.122 0.000 1.600 106 M HN 0.338 nan 8.290 nan 0.000 0.433 107 K N 3.982 124.246 120.400 -0.226 0.000 2.211 107 K HA 0.553 4.863 4.320 -0.017 0.000 0.275 107 K C -1.026 175.364 176.600 -0.350 0.000 1.024 107 K CA -0.482 55.388 56.287 -0.695 0.000 0.887 107 K CB 0.937 32.845 32.500 -0.987 0.000 1.084 107 K HN 0.722 nan 8.250 nan 0.000 0.463 108 L N 5.112 126.145 121.223 -0.316 0.000 2.426 108 L HA 0.067 4.397 4.340 -0.017 0.000 0.271 108 L C 1.634 178.411 176.870 -0.154 0.000 1.169 108 L CA -0.183 54.559 54.840 -0.164 0.000 0.836 108 L CB 0.616 42.611 42.059 -0.105 0.000 1.112 108 L HN 0.726 nan 8.230 nan 0.000 0.465 109 K N 1.757 122.100 120.400 -0.095 0.000 2.063 109 K HA -0.072 4.238 4.320 -0.017 0.000 0.208 109 K C 0.146 176.705 176.600 -0.068 0.000 1.048 109 K CA 1.417 57.660 56.287 -0.074 0.000 0.928 109 K CB 0.088 32.559 32.500 -0.048 0.000 0.713 109 K HN 0.484 nan 8.250 nan 0.000 0.442 110 K N 0.716 121.080 120.400 -0.060 0.000 2.371 110 K HA 0.345 4.655 4.320 -0.017 0.000 0.251 110 K C -2.745 173.822 176.600 -0.056 0.000 0.934 110 K CA -2.244 54.012 56.287 -0.051 0.000 0.798 110 K CB 1.707 34.186 32.500 -0.035 0.000 1.204 110 K HN -0.189 nan 8.250 nan 0.000 0.427 111 P HA -0.037 nan 4.420 nan 0.000 0.265 111 P C -0.334 176.926 177.300 -0.065 0.000 1.187 111 P CA -0.283 62.773 63.100 -0.074 0.000 0.766 111 P CB 0.495 32.139 31.700 -0.094 0.000 0.820 112 V N 2.995 122.879 119.914 -0.050 0.000 2.509 112 V HA 0.541 4.651 4.120 -0.017 0.000 0.284 112 V C 0.024 176.056 176.094 -0.104 0.000 1.047 112 V CA -0.720 61.572 62.300 -0.013 0.000 0.952 112 V CB 0.830 32.706 31.823 0.088 0.000 0.988 112 V HN 0.709 nan 8.190 nan 0.000 0.469 113 A N 6.955 129.740 122.820 -0.059 0.000 2.454 113 A HA 0.553 4.863 4.320 -0.017 0.000 0.260 113 A C -0.273 177.360 177.584 0.082 0.000 1.106 113 A CA -0.237 51.748 52.037 -0.087 0.000 0.780 113 A CB -0.222 18.767 19.000 -0.018 0.000 1.044 113 A HN 0.676 nan 8.150 nan 0.000 0.498 114 F N 1.767 121.756 119.950 0.065 0.000 2.490 114 F HA 0.455 4.972 4.527 -0.017 0.000 0.336 114 F C 1.352 177.211 175.800 0.098 0.000 1.178 114 F CA 0.190 58.245 58.000 0.091 0.000 1.301 114 F CB 0.602 39.661 39.000 0.099 0.000 1.175 114 F HN 0.778 nan 8.300 nan 0.000 0.593 115 S N -0.770 115.117 115.700 0.312 0.000 2.800 115 S HA 0.311 4.771 4.470 -0.017 0.000 0.293 115 S C 0.011 174.625 174.600 0.023 0.000 1.209 115 S CA -0.761 57.538 58.200 0.166 0.000 0.884 115 S CB 1.102 64.423 63.200 0.201 0.000 1.244 115 S HN 0.326 nan 8.310 nan 0.000 0.540 116 D N 0.003 120.294 120.400 -0.182 0.000 2.309 116 D HA 0.067 4.697 4.640 -0.017 0.000 0.212 116 D C 0.692 176.621 176.300 -0.619 0.000 0.968 116 D CA 1.418 55.119 54.000 -0.498 0.000 0.882 116 D CB -0.284 40.039 40.800 -0.795 0.000 0.918 116 D HN 0.583 nan 8.370 nan 0.000 0.503 117 Y N -0.764 119.526 120.300 -0.017 0.000 2.442 117 Y HA 0.372 4.899 4.550 -0.039 0.000 0.250 117 Y C 0.695 176.582 175.900 -0.021 0.000 1.113 117 Y CA -0.198 57.876 58.100 -0.044 0.000 1.273 117 Y CB 0.990 39.431 38.460 -0.031 0.000 1.138 117 Y HN -0.204 nan 8.280 nan 0.000 0.522 118 I N 0.231 120.892 120.570 0.151 0.000 2.512 118 I HA 0.366 4.526 4.170 -0.017 0.000 0.287 118 I C -1.354 174.853 176.117 0.151 0.000 1.069 118 I CA -0.568 60.833 61.300 0.169 0.000 1.056 118 I CB 1.903 40.054 38.000 0.252 0.000 1.229 118 I HN 0.037 nan 8.210 nan 0.000 0.429 119 H N 6.981 125.987 119.070 -0.108 0.000 3.121 119 H HA 0.383 4.929 4.556 -0.015 0.000 0.337 119 H C -2.971 172.282 175.328 -0.125 0.000 1.198 119 H CA -0.814 55.040 56.048 -0.324 0.000 1.274 119 H CB 3.064 32.723 29.762 -0.172 0.000 1.954 119 H HN 0.203 nan 8.280 nan 0.000 0.531 120 P HA 0.151 nan 4.420 nan 0.000 0.282 120 P C -0.619 176.696 177.300 0.025 0.000 1.249 120 P CA -0.392 62.599 63.100 -0.182 0.000 0.806 120 P CB 1.945 33.450 31.700 -0.326 0.000 0.984 121 V N 3.099 122.948 119.914 -0.108 0.000 2.904 121 V HA 0.222 4.332 4.120 -0.017 0.000 0.305 121 V C -0.182 175.717 176.094 -0.325 0.000 1.067 121 V CA -0.358 61.585 62.300 -0.594 0.000 1.044 121 V CB 0.960 32.117 31.823 -1.111 0.000 1.050 121 V HN 0.671 nan 8.190 nan 0.000 0.475 122 C N 5.899 124.966 119.300 -0.389 0.000 2.463 122 C HA 0.456 4.906 4.460 -0.017 0.000 0.380 122 C C 0.317 175.270 174.990 -0.060 0.000 1.264 122 C CA -0.960 57.899 59.018 -0.265 0.000 2.161 122 C CB -0.212 27.166 27.740 -0.604 0.000 2.515 122 C HN 0.762 nan 8.230 nan 0.000 0.565 123 L N 5.468 126.734 121.223 0.072 0.000 2.397 123 L HA 0.282 4.612 4.340 -0.017 0.000 0.271 123 L C -1.708 175.372 176.870 0.351 0.000 1.148 123 L CA -1.111 53.842 54.840 0.189 0.000 0.825 123 L CB 0.250 42.399 42.059 0.150 0.000 1.117 123 L HN 0.457 nan 8.230 nan 0.000 0.456 124 P HA 0.076 nan 4.420 nan 0.000 0.271 124 P C -1.350 176.078 177.300 0.213 0.000 1.218 124 P CA -0.458 62.784 63.100 0.236 0.000 0.780 124 P CB 0.666 32.442 31.700 0.127 0.000 0.901 125 D N 1.132 121.543 120.400 0.019 0.000 2.432 125 D HA 0.159 4.789 4.640 -0.017 0.000 0.258 125 D C 1.343 177.437 176.300 -0.342 0.000 1.146 125 D CA -0.793 53.218 54.000 0.019 0.000 1.015 125 D CB 0.669 41.477 40.800 0.013 0.000 1.107 125 D HN 0.243 nan 8.370 nan 0.000 0.529 126 R N -0.267 120.028 120.500 -0.343 0.000 2.096 126 R HA -0.232 4.098 4.340 -0.017 0.000 0.240 126 R C 1.832 177.828 176.300 -0.507 0.000 1.139 126 R CA 1.929 57.599 56.100 -0.716 0.000 0.952 126 R CB -0.154 30.043 30.300 -0.173 0.000 0.854 126 R HN 0.764 nan 8.270 nan 0.000 0.436 127 E N -0.059 119.964 120.200 -0.296 0.000 2.072 127 E HA -0.088 4.251 4.350 -0.017 0.000 0.191 127 E C -0.249 176.183 176.600 -0.280 0.000 0.985 127 E CA 0.988 57.249 56.400 -0.233 0.000 0.801 127 E CB -0.015 29.592 29.700 -0.155 0.000 0.750 127 E HN 0.136 nan 8.360 nan 0.000 0.452 128 T N 2.100 116.439 114.554 -0.358 0.000 2.765 128 T HA 0.118 4.458 4.350 -0.017 0.000 0.284 128 T C 0.759 175.238 174.700 -0.367 0.000 0.946 128 T CA 0.668 62.512 62.100 -0.427 0.000 1.185 128 T CB 0.430 68.857 68.868 -0.734 0.000 0.887 128 T HN 0.343 nan 8.240 nan 0.000 0.532 129 L N 1.422 122.592 121.223 -0.088 0.000 2.208 129 L HA -0.124 4.206 4.340 -0.017 0.000 0.478 129 L C 0.319 177.138 176.870 -0.085 0.000 0.724 129 L CA 0.161 55.018 54.840 0.029 0.000 2.975 129 L CB -0.925 41.113 42.059 -0.035 0.000 0.837 129 L HN 0.422 nan 8.230 nan 0.000 0.703 130 L N 3.182 124.258 121.223 -0.246 0.000 2.480 130 L HA 0.298 4.628 4.340 -0.017 0.000 0.243 130 L C 0.329 176.957 176.870 -0.403 0.000 1.315 130 L CA 1.152 55.774 54.840 -0.363 0.000 1.231 130 L CB -0.198 41.628 42.059 -0.389 0.000 1.444 130 L HN 0.137 nan 8.230 nan 0.000 0.409 131 Q N 1.032 120.517 119.800 -0.525 0.000 2.375 131 Q HA 0.568 4.898 4.340 -0.017 0.000 0.271 131 Q C -0.189 175.551 176.000 -0.434 0.000 1.074 131 Q CA -0.752 54.684 55.803 -0.613 0.000 0.808 131 Q CB 2.164 30.218 28.738 -1.140 0.000 1.327 131 Q HN 0.373 nan 8.270 nan 0.000 0.441 132 A N 0.623 123.274 122.820 -0.281 0.000 2.566 132 A HA 0.386 4.696 4.320 -0.017 0.000 0.245 132 A C 1.245 178.780 177.584 -0.082 0.000 1.056 132 A CA 1.412 53.350 52.037 -0.165 0.000 0.757 132 A CB -0.654 18.268 19.000 -0.131 0.000 0.979 132 A HN 1.079 nan 8.150 nan 0.000 0.508 133 G N 1.289 110.082 108.800 -0.012 0.000 2.308 133 G HA2 -0.226 3.724 3.960 -0.017 0.000 0.221 133 G HA3 -0.226 3.724 3.960 -0.017 0.000 0.221 133 G C 0.147 175.170 174.900 0.205 0.000 1.032 133 G CA 0.204 45.356 45.100 0.087 0.000 0.623 133 G HN 0.779 nan 8.290 nan 0.000 0.506 134 Y N 2.058 122.319 120.300 -0.065 0.000 2.497 134 Y HA 0.515 5.055 4.550 -0.016 0.000 0.334 134 Y C 1.191 177.072 175.900 -0.032 0.000 1.199 134 Y CA -0.313 57.753 58.100 -0.057 0.000 1.425 134 Y CB 0.513 38.926 38.460 -0.079 0.000 1.291 134 Y HN 0.156 nan 8.280 nan 0.000 0.562 135 K N 1.520 121.965 120.400 0.075 0.000 2.138 135 K HA 0.664 4.974 4.320 -0.017 0.000 0.263 135 K C 0.263 176.858 176.600 -0.008 0.000 0.965 135 K CA -0.553 55.757 56.287 0.039 0.000 0.868 135 K CB 1.493 33.997 32.500 0.006 0.000 1.083 135 K HN 0.866 nan 8.250 nan 0.000 0.443 136 G N 1.024 109.755 108.800 -0.115 0.000 2.685 136 G HA2 0.536 4.486 3.960 -0.017 0.000 0.298 136 G HA3 0.536 4.486 3.960 -0.017 0.000 0.298 136 G C -1.420 173.107 174.900 -0.622 0.000 1.277 136 G CA -0.629 44.061 45.100 -0.683 0.000 0.986 136 G HN 0.523 nan 8.290 nan 0.000 0.487 137 R N -0.473 119.651 120.500 -0.626 0.000 2.599 137 R HA 0.655 4.985 4.340 -0.017 0.000 0.295 137 R C -1.652 174.516 176.300 -0.221 0.000 0.963 137 R CA -0.445 55.503 56.100 -0.253 0.000 0.883 137 R CB 2.156 32.441 30.300 -0.026 0.000 1.171 137 R HN 0.335 nan 8.270 nan 0.000 0.450 138 V N 3.013 122.895 119.914 -0.055 0.000 2.680 138 V HA 0.547 4.657 4.120 -0.017 0.000 0.309 138 V C -0.393 175.716 176.094 0.025 0.000 1.052 138 V CA -0.578 61.764 62.300 0.070 0.000 0.908 138 V CB 2.131 34.080 31.823 0.209 0.000 1.001 138 V HN 1.025 nan 8.190 nan 0.000 0.431 139 T N 0.458 115.022 114.554 0.017 0.000 2.906 139 T HA 0.974 5.314 4.350 -0.017 0.000 0.295 139 T C -0.202 174.435 174.700 -0.105 0.000 1.061 139 T CA -0.248 61.799 62.100 -0.089 0.000 1.000 139 T CB 2.193 70.974 68.868 -0.145 0.000 1.103 139 T HN 1.453 nan 8.240 nan 0.000 0.486 140 G N -0.363 108.280 108.800 -0.261 0.000 2.320 140 G HA2 0.410 4.360 3.960 -0.017 0.000 0.296 140 G HA3 0.410 4.360 3.960 -0.017 0.000 0.296 140 G C -1.725 172.970 174.900 -0.341 0.000 1.306 140 G CA -0.822 44.156 45.100 -0.203 0.000 0.836 140 G HN 0.670 nan 8.290 nan 0.000 0.517 141 W N 1.232 122.519 121.300 -0.022 0.000 2.128 141 W HA 0.423 5.069 4.660 -0.023 0.000 0.356 141 W C 0.861 177.361 176.519 -0.032 0.000 0.891 141 W CA -0.410 56.916 57.345 -0.032 0.000 2.408 141 W CB 1.191 30.628 29.460 -0.039 0.000 1.234 141 W HN 0.841 nan 8.180 nan 0.000 0.597 142 G N 2.128 111.003 108.800 0.125 0.000 2.527 142 G HA2 0.141 4.091 3.960 -0.017 0.000 0.248 142 G HA3 0.141 4.091 3.960 -0.017 0.000 0.248 142 G C -0.828 174.106 174.900 0.058 0.000 1.231 142 G CA -0.580 44.563 45.100 0.071 0.000 0.838 142 G HN -0.165 nan 8.290 nan 0.000 0.570 143 P HA -0.081 nan 4.420 nan 0.000 0.221 143 P C 0.744 178.065 177.300 0.034 0.000 1.145 143 P CA 0.942 64.064 63.100 0.038 0.000 0.795 143 P CB 0.347 32.059 31.700 0.020 0.000 0.775 151 Q N 1.443 121.264 119.800 0.034 0.000 2.377 151 Q HA 0.565 4.895 4.340 -0.017 0.000 0.279 151 Q C -2.617 173.424 176.000 0.068 0.000 1.049 151 Q CA -1.785 54.048 55.803 0.050 0.000 0.825 151 Q CB 3.118 31.887 28.738 0.051 0.000 1.401 151 Q HN 0.382 nan 8.270 nan 0.000 0.404 152 P HA -0.023 nan 4.420 nan 0.000 0.265 152 P C -0.249 177.135 177.300 0.140 0.000 1.193 152 P CA 0.297 63.457 63.100 0.100 0.000 0.765 152 P CB 1.034 32.798 31.700 0.107 0.000 0.823 153 S N 2.473 118.222 115.700 0.083 0.000 2.356 153 S HA 0.025 4.485 4.470 -0.017 0.000 0.219 153 S C 0.789 175.451 174.600 0.103 0.000 1.036 153 S CA 0.913 59.161 58.200 0.080 0.000 0.965 153 S CB -0.329 62.896 63.200 0.041 0.000 0.864 153 S HN 0.358 nan 8.310 nan 0.000 0.471 154 V N -0.251 119.668 119.914 0.008 0.000 3.177 154 V HA 0.691 4.801 4.120 -0.017 0.000 0.319 154 V C -0.036 175.880 176.094 -0.296 0.000 1.125 154 V CA -1.382 60.828 62.300 -0.150 0.000 1.029 154 V CB 0.935 32.516 31.823 -0.402 0.000 1.119 154 V HN 0.378 nan 8.190 nan 0.000 0.452 155 L N 2.493 123.352 121.223 -0.608 0.000 2.540 155 L HA 0.272 4.602 4.340 -0.017 0.000 0.276 155 L C 0.182 176.716 176.870 -0.561 0.000 1.212 155 L CA 1.031 55.249 54.840 -1.037 0.000 0.893 155 L CB -0.100 41.391 42.059 -0.948 0.000 1.138 155 L HN 0.829 nan 8.230 nan 0.000 0.491 156 Q N 3.908 123.398 119.800 -0.517 0.000 2.266 156 Q HA 0.519 4.849 4.340 -0.017 0.000 0.261 156 Q C -1.050 174.827 176.000 -0.204 0.000 0.985 156 Q CA -0.535 55.112 55.803 -0.260 0.000 0.873 156 Q CB 2.295 30.929 28.738 -0.174 0.000 1.306 156 Q HN 0.564 nan 8.270 nan 0.000 0.447 157 V N 2.134 121.977 119.914 -0.117 0.000 2.604 157 V HA 0.735 4.845 4.120 -0.017 0.000 0.305 157 V C -0.943 175.141 176.094 -0.017 0.000 1.043 157 V CA -0.635 61.621 62.300 -0.075 0.000 0.888 157 V CB 1.910 33.690 31.823 -0.073 0.000 0.995 157 V HN 0.584 nan 8.190 nan 0.000 0.429 158 V N 3.353 123.276 119.914 0.015 0.000 2.962 158 V HA 0.719 4.829 4.120 -0.017 0.000 0.313 158 V C -0.772 175.360 176.094 0.063 0.000 1.099 158 V CA -1.052 61.288 62.300 0.066 0.000 0.971 158 V CB 2.125 34.017 31.823 0.115 0.000 1.028 158 V HN 0.909 nan 8.190 nan 0.000 0.430 159 N N 2.289 121.051 118.700 0.103 0.000 2.342 159 N HA 0.822 5.552 4.740 -0.017 0.000 0.293 159 N C -1.337 174.239 175.510 0.110 0.000 1.026 159 N CA -0.546 52.548 53.050 0.072 0.000 0.857 159 N CB 2.040 40.575 38.487 0.080 0.000 1.256 159 N HN 0.710 nan 8.380 nan 0.000 0.484 160 L N 2.099 123.333 121.223 0.018 0.000 2.408 160 L HA 0.654 4.984 4.340 -0.017 0.000 0.268 160 L C -2.463 174.347 176.870 -0.100 0.000 0.986 160 L CA -2.170 52.611 54.840 -0.098 0.000 0.820 160 L CB 2.352 44.454 42.059 0.072 0.000 1.303 160 L HN 0.319 nan 8.230 nan 0.000 0.411 161 P HA 0.235 nan 4.420 nan 0.000 0.280 161 P C -0.303 176.956 177.300 -0.070 0.000 1.244 161 P CA -0.209 62.811 63.100 -0.134 0.000 0.784 161 P CB 0.942 32.528 31.700 -0.189 0.000 0.913 162 I N 2.219 122.782 120.570 -0.011 0.000 2.710 162 I HA 0.009 4.169 4.170 -0.017 0.000 0.286 162 I C 0.712 176.745 176.117 -0.141 0.000 1.181 162 I CA 0.070 61.319 61.300 -0.086 0.000 1.430 162 I CB 0.321 38.226 38.000 -0.159 0.000 1.367 162 I HN 0.062 nan 8.210 nan 0.000 0.577 163 V N 6.252 126.045 119.914 -0.202 0.000 2.539 163 V HA 0.140 4.250 4.120 -0.017 0.000 0.292 163 V C 0.319 176.285 176.094 -0.213 0.000 1.045 163 V CA -0.917 61.206 62.300 -0.295 0.000 0.945 163 V CB 1.469 32.916 31.823 -0.627 0.000 0.993 163 V HN 0.633 nan 8.190 nan 0.000 0.464 164 E N 4.144 124.239 120.200 -0.175 0.000 2.465 164 E HA 0.002 4.342 4.350 -0.017 0.000 0.260 164 E C 0.967 177.509 176.600 -0.097 0.000 0.980 164 E CA -0.038 56.292 56.400 -0.116 0.000 0.927 164 E CB 0.678 30.328 29.700 -0.084 0.000 0.934 164 E HN 0.466 nan 8.360 nan 0.000 0.459 165 R N 2.960 123.427 120.500 -0.054 0.000 2.113 165 R HA -0.189 4.140 4.340 -0.017 0.000 0.244 165 R C -0.661 175.642 176.300 0.004 0.000 1.142 165 R CA 1.697 57.793 56.100 -0.008 0.000 0.953 165 R CB -1.359 28.951 30.300 0.018 0.000 0.860 165 R HN 0.419 nan 8.270 nan 0.000 0.438 166 P HA -0.090 nan 4.420 nan 0.000 0.217 166 P C 1.441 178.753 177.300 0.020 0.000 1.150 166 P CA 0.996 64.104 63.100 0.012 0.000 0.832 166 P CB 0.030 31.733 31.700 0.005 0.000 0.787 167 V N -0.847 119.060 119.914 -0.011 0.000 2.427 167 V HA -0.241 3.869 4.120 -0.017 0.000 0.248 167 V C 2.513 178.620 176.094 0.021 0.000 1.051 167 V CA 1.742 64.042 62.300 -0.000 0.000 1.048 167 V CB -1.478 30.305 31.823 -0.066 0.000 0.666 167 V HN 0.200 nan 8.190 nan 0.000 0.456 168 c N -0.148 118.420 118.600 -0.053 0.000 2.413 168 c HA -0.191 4.368 4.570 -0.017 0.000 0.276 168 c C 2.792 177.001 174.090 0.198 0.000 1.236 168 c CA 1.515 57.857 56.329 0.022 0.000 1.735 168 c CB -0.895 41.595 42.510 -0.033 0.000 2.031 168 c HN 0.584 nan 8.230 nan 0.000 0.474 169 K N 0.711 121.197 120.400 0.143 0.000 2.026 169 K HA -0.177 4.133 4.320 -0.017 0.000 0.208 169 K C 1.319 177.992 176.600 0.121 0.000 1.048 169 K CA 1.849 58.217 56.287 0.135 0.000 0.929 169 K CB -0.252 32.297 32.500 0.082 0.000 0.713 169 K HN 0.427 nan 8.250 nan 0.000 0.439 170 D N -0.037 120.428 120.400 0.107 0.000 2.348 170 D HA -0.083 4.547 4.640 -0.017 0.000 0.216 170 D C 1.713 178.088 176.300 0.125 0.000 0.970 170 D CA 0.952 55.010 54.000 0.097 0.000 0.889 170 D CB 0.180 41.029 40.800 0.081 0.000 0.912 170 D HN 0.314 nan 8.370 nan 0.000 0.524 171 S N -1.236 114.575 115.700 0.186 0.000 2.496 171 S HA 0.005 4.465 4.470 -0.017 0.000 0.224 171 S C 0.973 175.680 174.600 0.180 0.000 0.996 171 S CA 0.144 58.473 58.200 0.216 0.000 0.927 171 S CB 0.371 63.797 63.200 0.377 0.000 0.774 171 S HN 0.092 nan 8.310 nan 0.000 0.524 172 T N -0.058 114.596 114.554 0.167 0.000 2.900 172 T HA 0.555 4.894 4.350 -0.017 0.000 0.303 172 T C -0.033 174.693 174.700 0.044 0.000 1.142 172 T CA -0.816 61.350 62.100 0.110 0.000 1.007 172 T CB 1.602 70.549 68.868 0.133 0.000 1.156 172 T HN 0.157 nan 8.240 nan 0.000 0.490 173 R N 1.845 122.347 120.500 0.004 0.000 2.240 173 R HA 0.287 4.617 4.340 -0.017 0.000 0.203 173 R C 1.078 177.345 176.300 -0.055 0.000 1.011 173 R CA 0.341 56.429 56.100 -0.020 0.000 1.007 173 R CB -0.920 29.364 30.300 -0.026 0.000 0.911 173 R HN 0.716 nan 8.270 nan 0.000 0.468 174 I N -0.501 120.014 120.570 -0.091 0.000 2.752 174 I HA 0.025 4.185 4.170 -0.017 0.000 0.287 174 I C 0.308 176.346 176.117 -0.131 0.000 1.188 174 I CA -0.397 60.815 61.300 -0.147 0.000 1.427 174 I CB 0.563 38.420 38.000 -0.239 0.000 1.365 174 I HN -0.042 nan 8.210 nan 0.000 0.585 175 R N 7.397 127.818 120.500 -0.130 0.000 2.459 175 R HA 0.295 4.624 4.340 -0.017 0.000 0.301 175 R C 0.082 176.307 176.300 -0.125 0.000 1.286 175 R CA -0.334 55.703 56.100 -0.105 0.000 1.046 175 R CB -0.216 30.024 30.300 -0.100 0.000 1.071 175 R HN 0.834 nan 8.270 nan 0.000 0.512 176 I N 0.905 121.414 120.570 -0.101 0.000 3.004 176 I HA 0.316 4.476 4.170 -0.017 0.000 0.287 176 I C 0.065 176.164 176.117 -0.030 0.000 1.144 176 I CA -0.357 60.889 61.300 -0.089 0.000 1.353 176 I CB 1.400 39.415 38.000 0.024 0.000 1.417 176 I HN 0.501 nan 8.210 nan 0.000 0.602 177 T N -0.235 114.315 114.554 -0.007 0.000 2.887 177 T HA 0.344 4.684 4.350 -0.017 0.000 0.292 177 T C 0.263 174.994 174.700 0.050 0.000 1.087 177 T CA -0.668 61.433 62.100 0.001 0.000 1.009 177 T CB 1.674 70.521 68.868 -0.034 0.000 1.203 177 T HN 0.632 nan 8.240 nan 0.000 0.518 178 D N 0.517 120.937 120.400 0.033 0.000 2.371 178 D HA 0.000 4.630 4.640 -0.017 0.000 0.221 178 D C 1.085 177.423 176.300 0.063 0.000 0.986 178 D CA 0.462 54.494 54.000 0.053 0.000 0.899 178 D CB -0.082 40.723 40.800 0.008 0.000 0.902 178 D HN 0.465 nan 8.370 nan 0.000 0.530 179 N N 0.457 119.182 118.700 0.042 0.000 2.449 179 N HA 0.030 4.760 4.740 -0.017 0.000 0.191 179 N C 0.584 176.197 175.510 0.172 0.000 1.161 179 N CA 0.235 53.318 53.050 0.055 0.000 0.863 179 N CB 0.303 38.772 38.487 -0.029 0.000 0.980 179 N HN 0.423 nan 8.380 nan 0.000 0.458 180 M N -1.023 118.705 119.600 0.214 0.000 2.593 180 M HA 0.619 5.089 4.480 -0.017 0.000 0.290 180 M C -1.352 175.153 176.300 0.341 0.000 1.244 180 M CA -1.139 54.298 55.300 0.229 0.000 0.857 180 M CB 2.395 35.101 32.600 0.177 0.000 1.738 180 M HN -0.143 nan 8.290 nan 0.000 0.461 181 F N 0.093 120.166 119.950 0.205 0.000 2.629 181 F HA 0.930 5.446 4.527 -0.018 0.000 0.316 181 F C -0.993 174.772 175.800 -0.059 0.000 1.081 181 F CA -1.199 56.833 58.000 0.053 0.000 0.954 181 F CB 0.964 39.922 39.000 -0.070 0.000 1.337 181 F HN 1.068 nan 8.300 nan 0.000 0.474 182 c N 1.527 120.091 118.600 -0.060 0.000 2.667 182 c HA 1.028 5.588 4.570 -0.017 0.000 0.323 182 c C -0.562 173.466 174.090 -0.103 0.000 1.214 182 c CA -0.109 56.020 56.329 -0.334 0.000 1.721 182 c CB 0.784 42.731 42.510 -0.939 0.000 2.275 182 c HN 1.580 nan 8.230 nan 0.000 0.491 183 A N 1.350 124.163 122.820 -0.011 0.000 2.517 183 A HA 0.716 5.026 4.320 -0.017 0.000 0.297 183 A C -1.558 176.127 177.584 0.168 0.000 1.050 183 A CA -0.439 51.607 52.037 0.015 0.000 0.694 183 A CB 0.592 19.552 19.000 -0.066 0.000 1.277 183 A HN 0.901 nan 8.150 nan 0.000 0.400 184 Y N 1.143 121.595 120.300 0.253 0.000 2.301 184 Y HA 0.308 4.847 4.550 -0.018 0.000 0.328 184 Y C 1.676 177.727 175.900 0.251 0.000 1.242 184 Y CA 0.231 58.453 58.100 0.203 0.000 1.323 184 Y CB 1.221 39.755 38.460 0.122 0.000 1.266 184 Y HN 0.853 nan 8.280 nan 0.000 0.527 185 K N 1.403 122.036 120.400 0.388 0.000 2.283 185 K HA -0.100 4.210 4.320 -0.017 0.000 0.202 185 K C 0.346 177.042 176.600 0.160 0.000 1.048 185 K CA 0.590 57.052 56.287 0.292 0.000 0.948 185 K CB 0.017 32.656 32.500 0.233 0.000 0.742 185 K HN 0.651 nan 8.250 nan 0.000 0.458 186 K N -0.726 119.362 120.400 -0.520 0.000 2.778 186 K HA -0.265 4.045 4.320 -0.017 0.000 0.175 186 K C 0.291 176.638 176.600 -0.421 0.000 1.324 186 K CA 1.526 57.470 56.287 -0.571 0.000 0.926 186 K CB -0.071 31.938 32.500 -0.817 0.000 0.634 186 K HN 0.007 nan 8.250 nan 0.000 1.031 187 R N -0.453 119.928 120.500 -0.198 0.000 2.521 187 R HA 0.214 4.544 4.340 -0.017 0.000 0.436 187 R C -0.451 175.907 176.300 0.098 0.000 0.917 187 R CA 0.575 56.678 56.100 0.005 0.000 1.080 187 R CB 0.417 30.718 30.300 0.001 0.000 1.530 187 R HN 0.639 nan 8.270 nan 0.000 0.596 188 G N -0.193 108.701 108.800 0.158 0.000 2.636 188 G HA2 0.397 4.347 3.960 -0.017 0.000 0.246 188 G HA3 0.397 4.347 3.960 -0.017 0.000 0.246 188 G C -0.901 174.134 174.900 0.226 0.000 1.216 188 G CA 0.273 45.485 45.100 0.186 0.000 0.854 188 G HN 0.256 nan 8.290 nan 0.000 0.572 189 D N -1.708 118.795 120.400 0.172 0.000 2.738 189 D HA 0.440 5.069 4.640 -0.017 0.000 0.229 189 D C -0.080 176.307 176.300 0.145 0.000 1.200 189 D CA 0.060 54.165 54.000 0.175 0.000 0.746 189 D CB 1.207 42.093 40.800 0.143 0.000 1.597 189 D HN 0.655 nan 8.370 nan 0.000 0.471 190 A N 0.977 123.905 122.820 0.179 0.000 2.366 190 A HA 0.587 4.897 4.320 -0.017 0.000 0.249 190 A C 0.235 177.871 177.584 0.086 0.000 1.084 190 A CA -0.035 52.088 52.037 0.144 0.000 0.794 190 A CB 0.244 19.365 19.000 0.202 0.000 1.034 190 A HN 0.652 nan 8.150 nan 0.000 0.491 191 c N -0.638 117.995 118.600 0.054 0.000 3.157 191 c HA 0.481 5.041 4.570 -0.017 0.000 0.368 191 c C 1.932 176.014 174.090 -0.014 0.000 1.623 191 c CA -0.200 56.140 56.329 0.019 0.000 1.530 191 c CB 1.037 43.557 42.510 0.018 0.000 2.152 191 c HN 1.123 nan 8.230 nan 0.000 0.456 192 E N 0.562 120.730 120.200 -0.054 0.000 2.086 192 E HA -0.210 4.130 4.350 -0.017 0.000 0.200 192 E C 1.838 178.396 176.600 -0.070 0.000 1.012 192 E CA 2.115 58.449 56.400 -0.110 0.000 0.812 192 E CB -0.382 29.241 29.700 -0.129 0.000 0.743 192 E HN 0.897 nan 8.360 nan 0.000 0.453 193 G N -0.448 108.334 108.800 -0.031 0.000 2.712 193 G HA2 -0.139 3.811 3.960 -0.017 0.000 0.212 193 G HA3 -0.139 3.811 3.960 -0.017 0.000 0.212 193 G C 0.855 175.766 174.900 0.017 0.000 1.142 193 G CA 0.524 45.614 45.100 -0.018 0.000 0.789 193 G HN 0.212 nan 8.290 nan 0.000 0.535 194 D N 0.843 121.264 120.400 0.035 0.000 2.323 194 D HA 0.024 4.653 4.640 -0.017 0.000 0.209 194 D C 1.259 177.600 176.300 0.068 0.000 0.973 194 D CA 0.198 54.238 54.000 0.066 0.000 0.874 194 D CB 0.081 40.926 40.800 0.076 0.000 0.930 194 D HN 0.122 nan 8.370 nan 0.000 0.521 195 S N -0.353 115.370 115.700 0.039 0.000 2.558 195 S HA 0.281 4.740 4.470 -0.017 0.000 0.291 195 S C 1.671 176.275 174.600 0.006 0.000 1.306 195 S CA 0.620 58.850 58.200 0.050 0.000 1.056 195 S CB 0.990 64.247 63.200 0.095 0.000 0.836 195 S HN 0.470 nan 8.310 nan 0.000 0.504 196 G N 1.811 110.620 108.800 0.016 0.000 2.320 196 G HA2 -0.209 3.741 3.960 -0.017 0.000 0.242 196 G HA3 -0.209 3.741 3.960 -0.017 0.000 0.242 196 G C 0.482 175.440 174.900 0.097 0.000 1.033 196 G CA 0.049 45.157 45.100 0.012 0.000 0.620 196 G HN 1.184 nan 8.290 nan 0.000 0.517 197 G N 1.203 110.078 108.800 0.126 0.000 2.667 197 G HA2 0.541 4.491 3.960 -0.017 0.000 0.250 197 G HA3 0.541 4.491 3.960 -0.017 0.000 0.250 197 G C -1.997 173.041 174.900 0.230 0.000 1.212 197 G CA -0.021 45.182 45.100 0.173 0.000 0.874 197 G HN 0.424 nan 8.290 nan 0.000 0.561 198 P HA 0.262 nan 4.420 nan 0.000 0.288 198 P C -1.237 176.255 177.300 0.320 0.000 1.267 198 P CA -0.621 62.644 63.100 0.274 0.000 0.815 198 P CB 1.312 33.149 31.700 0.228 0.000 0.989 199 F N 4.872 124.947 119.950 0.209 0.000 2.335 199 F HA 0.316 4.835 4.527 -0.013 0.000 0.365 199 F C -0.106 175.783 175.800 0.148 0.000 1.122 199 F CA -0.532 57.552 58.000 0.141 0.000 1.151 199 F CB 0.316 39.333 39.000 0.027 0.000 1.282 199 F HN 0.128 nan 8.300 nan 0.000 0.513 200 V N 4.536 124.415 119.914 -0.059 0.000 2.713 200 V HA 0.674 4.784 4.120 -0.017 0.000 0.307 200 V C -0.460 175.679 176.094 0.075 0.000 1.052 200 V CA -0.851 61.504 62.300 0.091 0.000 0.967 200 V CB 1.896 33.829 31.823 0.184 0.000 1.019 200 V HN 0.797 nan 8.190 nan 0.000 0.459 201 M N 2.899 122.619 119.600 0.199 0.000 2.446 201 M HA 0.518 4.988 4.480 -0.017 0.000 0.294 201 M C -0.834 175.434 176.300 -0.053 0.000 1.158 201 M CA -0.544 54.801 55.300 0.075 0.000 0.899 201 M CB 2.699 35.321 32.600 0.036 0.000 1.687 201 M HN 0.822 nan 8.290 nan 0.000 0.455 202 K N 1.136 121.255 120.400 -0.468 0.000 2.183 202 K HA 0.447 4.757 4.320 -0.017 0.000 0.274 202 K C 0.002 176.381 176.600 -0.368 0.000 1.009 202 K CA -0.190 55.613 56.287 -0.807 0.000 0.888 202 K CB 1.764 33.374 32.500 -1.484 0.000 1.078 202 K HN 0.740 nan 8.250 nan 0.000 0.459 203 S N 3.223 118.809 115.700 -0.191 0.000 2.380 203 S HA -0.100 4.360 4.470 -0.017 0.000 0.168 203 S C 0.773 175.288 174.600 -0.142 0.000 1.296 203 S CA 0.981 59.117 58.200 -0.107 0.000 2.072 203 S CB -0.444 62.781 63.200 0.041 0.000 0.456 203 S HN 1.049 nan 8.310 nan 0.000 0.388 204 N N 0.726 119.419 118.700 -0.011 0.000 2.339 204 N HA -0.405 4.325 4.740 -0.017 0.000 0.233 204 N C 0.279 175.786 175.510 -0.006 0.000 1.347 204 N CA 1.373 54.430 53.050 0.010 0.000 0.817 204 N CB -1.340 37.179 38.487 0.053 0.000 1.269 204 N HN 0.647 nan 8.380 nan 0.000 0.608 205 N N -1.106 117.565 118.700 -0.048 0.000 2.909 205 N HA -0.170 4.560 4.740 -0.017 0.000 0.242 205 N C -0.956 174.484 175.510 -0.117 0.000 0.975 205 N CA 1.446 54.441 53.050 -0.091 0.000 0.921 205 N CB -0.730 37.732 38.487 -0.042 0.000 1.112 205 N HN 0.593 nan 8.380 nan 0.000 0.581 206 R N -0.813 119.636 120.500 -0.086 0.000 2.457 206 R HA 0.359 4.689 4.340 -0.017 0.000 0.284 206 R C -0.400 175.746 176.300 -0.258 0.000 1.024 206 R CA -0.429 55.586 56.100 -0.141 0.000 1.025 206 R CB 0.553 30.710 30.300 -0.239 0.000 1.063 206 R HN 0.094 nan 8.270 nan 0.000 0.493 207 W N 1.617 122.771 121.300 -0.244 0.000 2.365 207 W HA 0.292 4.944 4.660 -0.013 0.000 0.316 207 W C -0.467 175.734 176.519 -0.530 0.000 1.164 207 W CA -0.014 57.172 57.345 -0.263 0.000 1.204 207 W CB 0.594 29.881 29.460 -0.288 0.000 1.213 207 W HN 0.407 nan 8.180 nan 0.000 0.539 208 Y N 1.096 121.396 120.300 0.001 0.000 2.446 208 Y HA 0.225 4.766 4.550 -0.016 0.000 0.345 208 Y C 0.093 175.980 175.900 -0.021 0.000 0.984 208 Y CA -1.359 56.714 58.100 -0.045 0.000 1.058 208 Y CB 1.916 40.362 38.460 -0.024 0.000 1.220 208 Y HN 0.299 nan 8.280 nan 0.000 0.455 209 Q N 3.288 123.146 119.800 0.096 0.000 2.337 209 Q HA 0.208 4.537 4.340 -0.017 0.000 0.255 209 Q C -0.034 176.111 176.000 0.242 0.000 0.997 209 Q CA -0.341 55.542 55.803 0.132 0.000 0.925 209 Q CB 0.618 29.401 28.738 0.075 0.000 1.212 209 Q HN 0.761 nan 8.270 nan 0.000 0.436 210 M N 1.938 121.727 119.600 0.315 0.000 2.534 210 M HA 0.294 4.764 4.480 -0.017 0.000 0.263 210 M C 0.679 177.225 176.300 0.410 0.000 1.152 210 M CA 0.516 55.998 55.300 0.303 0.000 1.145 210 M CB 0.308 33.064 32.600 0.261 0.000 1.333 210 M HN 0.572 nan 8.290 nan 0.000 0.477 211 G N 0.344 109.445 108.800 0.502 0.000 2.690 211 G HA2 0.703 4.652 3.960 -0.017 0.000 0.291 211 G HA3 0.703 4.652 3.960 -0.017 0.000 0.291 211 G C -1.507 173.629 174.900 0.394 0.000 1.403 211 G CA -0.602 44.755 45.100 0.428 0.000 0.864 211 G HN 0.117 nan 8.290 nan 0.000 0.480 212 I N 0.953 121.705 120.570 0.304 0.000 2.406 212 I HA 0.263 4.423 4.170 -0.017 0.000 0.290 212 I C 0.165 176.422 176.117 0.233 0.000 0.999 212 I CA -1.046 60.414 61.300 0.266 0.000 1.124 212 I CB 2.155 40.263 38.000 0.180 0.000 1.289 212 I HN 0.131 nan 8.210 nan 0.000 0.441 213 V N 5.340 125.406 119.914 0.252 0.000 2.557 213 V HA -0.023 4.087 4.120 -0.017 0.000 0.301 213 V C 0.756 176.852 176.094 0.003 0.000 1.026 213 V CA 0.508 62.818 62.300 0.016 0.000 1.137 213 V CB 0.635 32.538 31.823 0.134 0.000 0.917 213 V HN 0.902 nan 8.190 nan 0.000 0.484 214 S N 4.756 120.386 115.700 -0.116 0.000 2.337 214 S HA 0.293 4.753 4.470 -0.017 0.000 0.258 214 S C -0.192 174.523 174.600 0.193 0.000 1.178 214 S CA -0.704 57.574 58.200 0.131 0.000 1.023 214 S CB 0.522 63.767 63.200 0.074 0.000 1.136 214 S HN 0.803 nan 8.310 nan 0.000 0.458 215 W N 1.792 123.009 121.300 -0.138 0.000 2.264 215 W HA 0.447 5.098 4.660 -0.015 0.000 0.331 215 W C -0.073 176.389 176.519 -0.095 0.000 1.364 215 W CA 0.272 57.446 57.345 -0.287 0.000 1.253 215 W CB -0.252 29.013 29.460 -0.325 0.000 1.215 215 W HN 0.630 nan 8.180 nan 0.000 0.561 216 G N 4.282 112.830 108.800 -0.421 0.000 2.667 216 G HA2 0.486 4.436 3.960 -0.017 0.000 0.298 216 G HA3 0.486 4.436 3.960 -0.017 0.000 0.298 216 G C -1.716 172.941 174.900 -0.405 0.000 1.377 216 G CA -0.616 44.348 45.100 -0.227 0.000 0.964 216 G HN 0.525 nan 8.290 nan 0.000 0.493 220 c N 1.316 119.921 118.600 0.009 0.000 2.250 220 c HA 0.749 5.309 4.570 -0.017 0.000 0.380 220 c C 0.982 175.088 174.090 0.027 0.000 1.075 220 c CA -0.381 55.960 56.329 0.021 0.000 1.577 220 c CB -1.614 40.911 42.510 0.025 0.000 1.608 220 c HN 0.657 nan 8.230 nan 0.000 0.477 221 R N 0.086 120.605 120.500 0.031 0.000 2.346 221 R HA 0.011 4.341 4.340 -0.017 0.000 0.145 221 R C -0.530 175.783 176.300 0.021 0.000 0.557 221 R CA -0.276 55.849 56.100 0.042 0.000 0.789 221 R CB -0.420 29.904 30.300 0.040 0.000 1.270 221 R HN 0.586 nan 8.270 nan 0.000 0.505 222 D N 1.361 121.768 120.400 0.011 0.000 3.091 222 D HA -0.189 4.441 4.640 -0.017 0.000 0.215 222 D C 1.175 177.459 176.300 -0.027 0.000 1.214 222 D CA 1.898 55.898 54.000 -0.001 0.000 0.870 222 D CB -0.696 40.112 40.800 0.014 0.000 0.874 222 D HN 0.613 nan 8.370 nan 0.000 0.393 223 G N 1.644 110.408 108.800 -0.060 0.000 2.228 223 G HA2 -0.415 3.535 3.960 -0.017 0.000 0.270 223 G HA3 -0.415 3.535 3.960 -0.017 0.000 0.270 223 G C 0.678 175.427 174.900 -0.252 0.000 0.976 223 G CA 1.068 46.098 45.100 -0.118 0.000 0.636 223 G HN 0.670 nan 8.290 nan 0.000 0.542 224 K N -1.065 119.220 120.400 -0.192 0.000 2.399 224 K HA 0.658 4.968 4.320 -0.017 0.000 0.247 224 K C -0.442 175.942 176.600 -0.359 0.000 1.036 224 K CA -0.661 55.494 56.287 -0.220 0.000 0.977 224 K CB 0.598 33.118 32.500 0.033 0.000 1.272 224 K HN 0.151 nan 8.250 nan 0.000 0.501 225 Y N -0.846 119.478 120.300 0.040 0.000 2.468 225 Y HA 0.359 4.898 4.550 -0.018 0.000 0.342 225 Y C 0.706 176.573 175.900 -0.055 0.000 1.021 225 Y CA -0.956 57.126 58.100 -0.030 0.000 1.079 225 Y CB 1.663 40.040 38.460 -0.140 0.000 1.226 225 Y HN 0.661 nan 8.280 nan 0.000 0.460 226 G N 1.354 110.235 108.800 0.135 0.000 2.483 226 G HA2 0.360 4.310 3.960 -0.017 0.000 0.248 226 G HA3 0.360 4.310 3.960 -0.017 0.000 0.248 226 G C -1.259 173.511 174.900 -0.217 0.000 1.248 226 G CA -0.129 44.980 45.100 0.015 0.000 0.838 226 G HN 0.371 nan 8.290 nan 0.000 0.566 227 F N -0.275 119.509 119.950 -0.278 0.000 2.470 227 F HA 0.592 5.109 4.527 -0.017 0.000 0.329 227 F C -0.416 174.931 175.800 -0.754 0.000 1.072 227 F CA -0.244 57.572 58.000 -0.306 0.000 0.989 227 F CB 2.119 41.033 39.000 -0.143 0.000 1.193 227 F HN 0.317 nan 8.300 nan 0.000 0.481 228 Y N -0.112 119.967 120.300 -0.368 0.000 2.421 228 Y HA 0.336 4.876 4.550 -0.018 0.000 0.339 228 Y C -0.027 175.576 175.900 -0.495 0.000 0.996 228 Y CA -1.265 56.473 58.100 -0.603 0.000 1.046 228 Y CB 1.842 39.508 38.460 -1.322 0.000 1.226 228 Y HN 0.393 nan 8.280 nan 0.000 0.445 229 T N 3.093 117.613 114.554 -0.057 0.000 2.834 229 T HA -0.039 4.301 4.350 -0.017 0.000 0.298 229 T C -0.093 174.714 174.700 0.178 0.000 0.966 229 T CA -0.073 62.063 62.100 0.061 0.000 1.141 229 T CB -0.144 68.778 68.868 0.090 0.000 0.905 229 T HN 0.466 nan 8.240 nan 0.000 0.535 230 H N 4.823 124.003 119.070 0.184 0.000 3.291 230 H HA 0.123 4.670 4.556 -0.016 0.000 0.256 230 H C 1.117 176.604 175.328 0.266 0.000 1.315 230 H CA -0.550 55.713 56.048 0.358 0.000 1.521 230 H CB -0.319 29.637 29.762 0.323 0.000 1.621 230 H HN 0.400 nan 8.280 nan 0.000 0.498 231 V N 5.779 125.959 119.914 0.443 0.000 2.282 231 V HA -0.328 3.781 4.120 -0.017 0.000 0.249 231 V C 2.250 178.570 176.094 0.377 0.000 1.057 231 V CA 2.128 64.643 62.300 0.358 0.000 1.032 231 V CB -0.949 31.057 31.823 0.305 0.000 0.645 231 V HN 0.622 nan 8.190 nan 0.000 0.447 232 F N 1.224 121.385 119.950 0.351 0.000 2.126 232 F HA -0.211 4.305 4.527 -0.017 0.000 0.299 232 F C 2.547 178.451 175.800 0.173 0.000 1.096 232 F CA 1.842 59.993 58.000 0.253 0.000 1.255 232 F CB -0.341 38.803 39.000 0.240 0.000 0.997 232 F HN -0.017 nan 8.300 nan 0.000 0.479 233 R N 0.010 120.516 120.500 0.009 0.000 2.152 233 R HA -0.057 4.273 4.340 -0.017 0.000 0.232 233 R C 1.554 177.771 176.300 -0.138 0.000 1.117 233 R CA 1.356 57.314 56.100 -0.238 0.000 0.981 233 R CB -0.359 29.764 30.300 -0.296 0.000 0.870 233 R HN 0.357 nan 8.270 nan 0.000 0.451 234 L N 0.292 121.521 121.223 0.010 0.000 2.741 234 L HA 0.153 4.483 4.340 -0.017 0.000 0.237 234 L C 1.848 178.820 176.870 0.170 0.000 1.178 234 L CA -0.059 54.848 54.840 0.111 0.000 0.973 234 L CB 0.056 42.194 42.059 0.132 0.000 1.255 234 L HN 0.045 nan 8.230 nan 0.000 0.498 235 K N 0.649 121.053 120.400 0.007 0.000 2.057 235 K HA -0.126 4.184 4.320 -0.017 0.000 0.206 235 K C 1.891 178.490 176.600 -0.001 0.000 1.050 235 K CA 0.944 57.234 56.287 0.005 0.000 0.935 235 K CB 0.325 32.773 32.500 -0.086 0.000 0.715 235 K HN 0.079 nan 8.250 nan 0.000 0.439 236 K N 0.174 120.555 120.400 -0.032 0.000 2.063 236 K HA -0.203 4.107 4.320 -0.017 0.000 0.208 236 K C 1.680 178.301 176.600 0.035 0.000 1.048 236 K CA 1.383 57.663 56.287 -0.012 0.000 0.928 236 K CB -0.740 31.751 32.500 -0.015 0.000 0.713 236 K HN 0.372 nan 8.250 nan 0.000 0.442 237 W N 1.833 123.114 121.300 -0.033 0.000 2.335 237 W HA -0.161 4.489 4.660 -0.018 0.000 0.311 237 W C 1.835 178.318 176.519 -0.059 0.000 1.213 237 W CA 1.528 58.863 57.345 -0.017 0.000 1.274 237 W CB -0.369 29.144 29.460 0.089 0.000 1.148 237 W HN -0.037 nan 8.180 nan 0.000 0.498 238 I N 0.595 121.165 120.570 0.000 0.000 2.151 238 I HA -0.417 3.743 4.170 -0.017 0.000 0.243 238 I C 2.572 178.431 176.117 -0.430 0.000 1.080 238 I CA 1.964 63.099 61.300 -0.275 0.000 1.339 238 I CB -0.819 37.177 38.000 -0.006 0.000 1.039 238 I HN 0.150 nan 8.210 nan 0.000 0.409 239 Q N 0.416 120.057 119.800 -0.264 0.000 2.084 239 Q HA -0.258 4.071 4.340 -0.017 0.000 0.202 239 Q C 2.267 178.083 176.000 -0.307 0.000 0.978 239 Q CA 1.488 57.136 55.803 -0.258 0.000 0.844 239 Q CB -0.218 28.434 28.738 -0.142 0.000 0.898 239 Q HN 0.422 nan 8.270 nan 0.000 0.426 240 K N 0.714 120.932 120.400 -0.304 0.000 2.032 240 K HA -0.172 4.138 4.320 -0.017 0.000 0.209 240 K C 1.986 178.359 176.600 -0.379 0.000 1.048 240 K CA 1.476 57.590 56.287 -0.289 0.000 0.927 240 K CB -0.047 32.314 32.500 -0.231 0.000 0.712 240 K HN 0.039 nan 8.250 nan 0.000 0.441 241 V N 1.789 121.315 119.914 -0.646 0.000 2.343 241 V HA -0.262 3.848 4.120 -0.017 0.000 0.247 241 V C 2.354 178.077 176.094 -0.618 0.000 1.051 241 V CA 1.838 63.720 62.300 -0.696 0.000 1.036 241 V CB -0.340 30.776 31.823 -1.179 0.000 0.654 241 V HN 0.334 nan 8.190 nan 0.000 0.451 242 I N 0.121 120.207 120.570 -0.807 0.000 2.226 242 I HA -0.215 3.945 4.170 -0.017 0.000 0.245 242 I C 2.240 178.159 176.117 -0.329 0.000 1.100 242 I CA 1.585 62.385 61.300 -0.833 0.000 1.374 242 I CB -0.533 36.906 38.000 -0.935 0.000 1.057 242 I HN 0.311 nan 8.210 nan 0.000 0.413 243 D N 0.285 120.523 120.400 -0.270 0.000 2.144 243 D HA -0.215 4.415 4.640 -0.017 0.000 0.200 243 D C 2.101 178.299 176.300 -0.170 0.000 0.978 243 D CA 1.093 54.992 54.000 -0.169 0.000 0.833 243 D CB -0.219 40.488 40.800 -0.154 0.000 0.961 243 D HN 0.387 nan 8.370 nan 0.000 0.470 244 Q N -1.421 118.235 119.800 -0.240 0.000 2.269 244 Q HA 0.009 4.339 4.340 -0.017 0.000 0.201 244 Q C -0.140 175.482 176.000 -0.630 0.000 0.946 244 Q CA 0.538 56.065 55.803 -0.459 0.000 0.877 244 Q CB 0.357 28.740 28.738 -0.591 0.000 0.963 244 Q HN 0.133 nan 8.270 nan 0.000 0.472 245 F N 0.000 119.934 119.950 -0.027 0.000 2.286 245 F HA 0.000 4.517 4.527 -0.017 0.000 0.279 245 F CA 0.000 58.083 58.000 0.138 0.000 1.383 245 F CB 0.000 39.097 39.000 0.162 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574